REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kpo_1_S DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEAALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNADQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 A N 1.294 124.113 122.820 -0.003 0.000 2.547 3 A HA 0.387 4.707 4.320 0.000 0.000 0.269 3 A C 0.432 178.012 177.584 -0.006 0.000 1.041 3 A CA 0.685 52.720 52.037 -0.004 0.000 0.855 3 A CB -0.722 18.273 19.000 -0.008 0.000 0.934 3 A HN 0.549 nan 8.150 nan 0.000 0.521 4 K N 1.864 122.265 120.400 0.002 0.000 2.109 4 K HA 0.399 4.719 4.320 0.000 0.000 0.243 4 K C -0.522 176.080 176.600 0.003 0.000 1.006 4 K CA -0.618 55.673 56.287 0.006 0.000 0.917 4 K CB 0.875 33.390 32.500 0.024 0.000 1.081 4 K HN 0.732 nan 8.250 nan 0.000 0.468 5 D N 0.251 120.658 120.400 0.012 0.000 2.350 5 D HA 0.425 5.065 4.640 0.000 0.000 0.245 5 D C -1.465 174.894 176.300 0.099 0.000 1.036 5 D CA -0.694 53.319 54.000 0.022 0.000 0.848 5 D CB 1.461 42.235 40.800 -0.044 0.000 1.307 5 D HN 0.048 nan 8.370 nan 0.000 0.469 6 V N 3.733 123.658 119.914 0.018 0.000 2.686 6 V HA 0.448 4.568 4.120 0.000 0.000 0.306 6 V C -0.265 175.599 176.094 -0.383 0.000 1.065 6 V CA -0.765 61.456 62.300 -0.132 0.000 0.894 6 V CB 2.065 33.763 31.823 -0.208 0.000 1.004 6 V HN 0.458 nan 8.190 nan 0.000 0.424 7 K N 3.383 123.489 120.400 -0.489 0.000 2.375 7 K HA 0.825 5.145 4.320 0.000 0.000 0.249 7 K C -1.724 174.533 176.600 -0.571 0.000 0.942 7 K CA -0.503 55.451 56.287 -0.555 0.000 0.806 7 K CB 2.371 34.664 32.500 -0.345 0.000 1.227 7 K HN 0.445 nan 8.250 nan 0.000 0.430 8 F N -0.278 119.625 119.950 -0.079 0.000 2.640 8 F HA 0.583 5.110 4.527 0.000 0.000 0.324 8 F C 0.882 176.645 175.800 -0.061 0.000 1.077 8 F CA -0.452 57.505 58.000 -0.072 0.000 0.965 8 F CB 1.180 40.156 39.000 -0.041 0.000 1.351 8 F HN 0.767 nan 8.300 nan 0.000 0.487 9 G N 1.289 110.188 108.800 0.165 0.000 2.601 9 G HA2 -0.337 3.623 3.960 0.000 0.000 0.261 9 G HA3 -0.337 3.623 3.960 0.000 0.000 0.261 9 G C 0.810 175.727 174.900 0.029 0.000 1.289 9 G CA 0.421 45.564 45.100 0.072 0.000 0.920 9 G HN 0.839 nan 8.290 nan 0.000 0.571 10 N N 0.248 118.960 118.700 0.021 0.000 2.100 10 N HA -0.282 4.458 4.740 0.000 0.000 0.199 10 N C 1.735 177.242 175.510 -0.005 0.000 1.017 10 N CA 2.308 55.362 53.050 0.007 0.000 0.890 10 N CB -0.393 38.101 38.487 0.012 0.000 1.080 10 N HN 0.699 nan 8.380 nan 0.000 0.525 11 D N 0.725 121.123 120.400 -0.002 0.000 2.303 11 D HA -0.264 4.376 4.640 0.000 0.000 0.190 11 D C 1.831 178.086 176.300 -0.074 0.000 1.011 11 D CA 1.892 55.882 54.000 -0.017 0.000 0.860 11 D CB -0.786 40.006 40.800 -0.012 0.000 0.961 11 D HN 0.438 nan 8.370 nan 0.000 0.453 12 A N -0.010 122.736 122.820 -0.123 0.000 2.042 12 A HA -0.265 4.055 4.320 0.000 0.000 0.222 12 A C 2.119 179.607 177.584 -0.161 0.000 1.167 12 A CA 1.959 53.856 52.037 -0.233 0.000 0.649 12 A CB -0.387 18.514 19.000 -0.165 0.000 0.809 12 A HN 0.190 nan 8.150 nan 0.000 0.457 13 R N -1.075 119.379 120.500 -0.076 0.000 2.062 13 R HA 0.013 4.353 4.340 0.000 0.000 0.218 13 R C 2.224 178.508 176.300 -0.026 0.000 1.161 13 R CA 1.109 57.182 56.100 -0.045 0.000 0.994 13 R CB -0.774 29.512 30.300 -0.023 0.000 0.888 13 R HN 0.505 nan 8.270 nan 0.000 0.442 14 V N 0.897 120.803 119.914 -0.013 0.000 2.428 14 V HA -0.298 3.822 4.120 0.000 0.000 0.255 14 V C 1.865 177.966 176.094 0.013 0.000 1.080 14 V CA 1.705 64.007 62.300 0.003 0.000 1.083 14 V CB -0.530 31.299 31.823 0.009 0.000 0.665 14 V HN 0.150 nan 8.190 nan 0.000 0.461 15 K N -0.078 120.330 120.400 0.013 0.000 2.001 15 K HA 0.001 4.321 4.320 0.000 0.000 0.208 15 K C 2.277 178.900 176.600 0.039 0.000 1.048 15 K CA 2.097 58.416 56.287 0.053 0.000 0.932 15 K CB -0.571 31.990 32.500 0.103 0.000 0.715 15 K HN 0.542 nan 8.250 nan 0.000 0.437 16 M N 0.547 120.149 119.600 0.003 0.000 2.080 16 M HA -0.219 4.261 4.480 0.000 0.000 0.260 16 M C 2.232 178.538 176.300 0.011 0.000 1.068 16 M CA 1.287 56.590 55.300 0.005 0.000 1.109 16 M CB -0.450 32.140 32.600 -0.017 0.000 1.342 16 M HN 0.072 nan 8.290 nan 0.000 0.405 17 L N 0.759 121.985 121.223 0.006 0.000 1.943 17 L HA -0.219 4.121 4.340 0.000 0.000 0.215 17 L C 2.433 179.310 176.870 0.012 0.000 1.074 17 L CA 2.105 56.949 54.840 0.007 0.000 0.759 17 L CB -1.013 41.049 42.059 0.005 0.000 0.888 17 L HN 0.157 nan 8.230 nan 0.000 0.433 18 R N 0.314 120.823 120.500 0.015 0.000 2.154 18 R HA -0.132 4.208 4.340 0.000 0.000 0.248 18 R C 2.091 178.402 176.300 0.019 0.000 1.155 18 R CA 1.801 57.911 56.100 0.017 0.000 0.979 18 R CB -1.516 28.797 30.300 0.022 0.000 0.869 18 R HN 0.624 nan 8.270 nan 0.000 0.452 19 G N -0.600 108.215 108.800 0.026 0.000 2.403 19 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 19 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 19 G C 1.413 176.323 174.900 0.017 0.000 1.154 19 G CA 0.946 46.062 45.100 0.027 0.000 0.784 19 G HN 0.364 nan 8.290 nan 0.000 0.538 20 V N -1.022 118.900 119.914 0.014 0.000 2.488 20 V HA -0.009 4.111 4.120 0.000 0.000 0.246 20 V C 2.197 178.295 176.094 0.007 0.000 1.046 20 V CA 1.656 63.962 62.300 0.009 0.000 1.053 20 V CB -0.659 31.169 31.823 0.008 0.000 0.679 20 V HN 0.132 nan 8.190 nan 0.000 0.458 21 N N 1.052 119.756 118.700 0.007 0.000 2.247 21 N HA -0.143 4.597 4.740 0.000 0.000 0.189 21 N C 1.636 177.148 175.510 0.003 0.000 1.009 21 N CA 1.730 54.783 53.050 0.005 0.000 0.872 21 N CB -0.473 38.017 38.487 0.005 0.000 0.980 21 N HN 0.534 nan 8.380 nan 0.000 0.436 22 V N 0.660 120.576 119.914 0.004 0.000 2.256 22 V HA -0.130 3.990 4.120 0.000 0.000 0.240 22 V C 2.323 178.417 176.094 0.000 0.000 1.036 22 V CA 0.834 63.135 62.300 0.002 0.000 1.008 22 V CB -0.642 31.182 31.823 0.003 0.000 0.648 22 V HN 0.176 nan 8.190 nan 0.000 0.453 23 L N 0.812 122.036 121.223 0.001 0.000 2.064 23 L HA -0.223 4.117 4.340 0.000 0.000 0.216 23 L C 2.258 179.127 176.870 -0.001 0.000 1.077 23 L CA 2.571 57.410 54.840 -0.001 0.000 0.766 23 L CB -1.036 41.023 42.059 -0.000 0.000 0.890 23 L HN 0.285 nan 8.230 nan 0.000 0.435 24 A N -0.777 122.043 122.820 0.000 0.000 1.819 24 A HA -0.193 4.127 4.320 0.000 0.000 0.215 24 A C 1.949 179.532 177.584 -0.002 0.000 1.226 24 A CA 1.494 53.531 52.037 -0.000 0.000 0.608 24 A CB -1.208 17.793 19.000 0.001 0.000 0.877 24 A HN 0.501 nan 8.150 nan 0.000 0.452 25 D N 0.183 120.582 120.400 -0.002 0.000 2.311 25 D HA -0.165 4.475 4.640 0.000 0.000 0.204 25 D C 1.541 177.839 176.300 -0.003 0.000 1.000 25 D CA 1.598 55.596 54.000 -0.003 0.000 0.910 25 D CB -0.279 40.520 40.800 -0.002 0.000 0.900 25 D HN 0.445 nan 8.370 nan 0.000 0.463 26 A N -0.471 122.347 122.820 -0.003 0.000 2.379 26 A HA 0.293 4.613 4.320 0.000 0.000 0.236 26 A C 1.654 179.235 177.584 -0.005 0.000 1.272 26 A CA -0.069 51.966 52.037 -0.004 0.000 0.886 26 A CB 0.604 19.601 19.000 -0.005 0.000 0.962 26 A HN 0.130 nan 8.150 nan 0.000 0.504 27 V N -0.786 119.125 119.914 -0.004 0.000 3.245 27 V HA -0.026 4.094 4.120 0.000 0.000 0.246 27 V C 1.630 177.722 176.094 -0.004 0.000 1.487 27 V CA 0.874 63.172 62.300 -0.005 0.000 1.154 27 V CB 0.040 31.861 31.823 -0.004 0.000 0.971 27 V HN 0.665 nan 8.190 nan 0.000 0.443 28 K N 2.274 122.671 120.400 -0.004 0.000 2.665 28 K HA 0.006 4.326 4.320 0.000 0.000 0.196 28 K C 1.193 177.789 176.600 -0.007 0.000 1.021 28 K CA 1.416 57.700 56.287 -0.005 0.000 1.066 28 K CB -0.150 32.347 32.500 -0.005 0.000 0.849 28 K HN 0.520 nan 8.250 nan 0.000 0.500 29 V N -2.816 117.095 119.914 -0.006 0.000 2.908 29 V HA -0.032 4.088 4.120 0.000 0.000 0.240 29 V C 2.079 178.170 176.094 -0.005 0.000 1.117 29 V CA 0.753 63.049 62.300 -0.006 0.000 1.133 29 V CB -0.261 31.559 31.823 -0.006 0.000 0.857 29 V HN 0.432 nan 8.190 nan 0.000 0.478 30 T N -0.484 114.067 114.554 -0.005 0.000 3.400 30 T HA 0.136 4.486 4.350 0.000 0.000 0.254 30 T C 0.398 175.096 174.700 -0.004 0.000 1.153 30 T CA 0.105 62.202 62.100 -0.004 0.000 1.012 30 T CB -0.987 67.878 68.868 -0.004 0.000 0.994 30 T HN 0.271 nan 8.240 nan 0.000 0.555 31 L N 2.221 123.441 121.223 -0.004 0.000 2.313 31 L HA 0.591 4.931 4.340 0.000 0.000 0.282 31 L C 0.981 177.849 176.870 -0.003 0.000 1.092 31 L CA 1.466 56.303 54.840 -0.004 0.000 0.831 31 L CB -0.291 41.764 42.059 -0.006 0.000 1.159 31 L HN 0.649 nan 8.230 nan 0.000 0.442 32 G N 5.065 113.865 108.800 -0.000 0.000 2.527 32 G HA2 -0.214 3.746 3.960 0.000 0.000 0.227 32 G HA3 -0.214 3.746 3.960 0.000 0.000 0.227 32 G C -1.991 172.911 174.900 0.003 0.000 1.291 32 G CA -0.073 45.029 45.100 0.003 0.000 0.904 32 G HN 0.587 nan 8.290 nan 0.000 0.577 33 P HA 0.210 nan 4.420 nan 0.000 0.221 33 P C 0.905 178.207 177.300 0.004 0.000 1.152 33 P CA 0.849 63.952 63.100 0.004 0.000 0.851 33 P CB 0.213 31.916 31.700 0.005 0.000 0.833 34 K N 1.083 121.487 120.400 0.007 0.000 2.596 34 K HA 0.278 4.598 4.320 0.000 0.000 0.211 34 K C 0.996 177.597 176.600 0.002 0.000 1.046 34 K CA -0.148 56.142 56.287 0.006 0.000 1.202 34 K CB -0.382 32.124 32.500 0.011 0.000 0.925 34 K HN 0.110 nan 8.250 nan 0.000 0.486 35 G N 1.346 110.146 108.800 0.000 0.000 2.483 35 G HA2 0.161 4.121 3.960 0.000 0.000 0.248 35 G HA3 0.161 4.121 3.960 0.000 0.000 0.248 35 G C 0.200 175.099 174.900 -0.002 0.000 1.248 35 G CA -0.464 44.636 45.100 -0.002 0.000 0.838 35 G HN 0.072 nan 8.290 nan 0.000 0.566 36 R N 0.772 121.271 120.500 -0.003 0.000 2.541 36 R HA 0.290 4.630 4.340 0.000 0.000 0.254 36 R C -0.296 176.002 176.300 -0.003 0.000 1.130 36 R CA -0.900 55.198 56.100 -0.003 0.000 1.152 36 R CB 0.074 30.372 30.300 -0.003 0.000 1.222 36 R HN 0.576 nan 8.270 nan 0.000 0.579 37 N N -1.059 117.639 118.700 -0.002 0.000 2.443 37 N HA 0.390 5.130 4.740 0.000 0.000 0.295 37 N C -1.141 174.367 175.510 -0.003 0.000 1.076 37 N CA -0.528 52.521 53.050 -0.002 0.000 0.919 37 N CB 1.781 40.267 38.487 -0.002 0.000 1.176 37 N HN 0.091 nan 8.380 nan 0.000 0.487 38 V N 1.909 121.821 119.914 -0.003 0.000 2.487 38 V HA 0.372 4.492 4.120 0.000 0.000 0.298 38 V C -0.530 175.561 176.094 -0.004 0.000 1.028 38 V CA -0.830 61.468 62.300 -0.004 0.000 0.860 38 V CB 1.739 33.559 31.823 -0.005 0.000 0.991 38 V HN 0.378 nan 8.190 nan 0.000 0.427 39 V N 6.300 126.211 119.914 -0.005 0.000 2.383 39 V HA 0.426 4.546 4.120 0.000 0.000 0.275 39 V C -0.052 176.038 176.094 -0.007 0.000 1.036 39 V CA -0.461 61.837 62.300 -0.005 0.000 0.889 39 V CB 1.196 33.017 31.823 -0.004 0.000 0.985 39 V HN 0.629 nan 8.190 nan 0.000 0.459 40 L N 3.609 124.828 121.223 -0.007 0.000 2.321 40 L HA 0.398 4.738 4.340 0.000 0.000 0.272 40 L C 0.195 177.057 176.870 -0.013 0.000 1.050 40 L CA -0.486 54.348 54.840 -0.011 0.000 0.893 40 L CB 0.749 42.802 42.059 -0.010 0.000 1.272 40 L HN 0.624 nan 8.230 nan 0.000 0.435 41 D N 3.141 123.532 120.400 -0.015 0.000 2.571 41 D HA -0.041 4.599 4.640 0.000 0.000 0.231 41 D C -0.017 176.266 176.300 -0.028 0.000 1.133 41 D CA 1.116 55.104 54.000 -0.019 0.000 0.862 41 D CB 0.878 41.664 40.800 -0.023 0.000 1.179 41 D HN 0.339 nan 8.370 nan 0.000 0.474 42 K N 0.991 121.375 120.400 -0.027 0.000 2.238 42 K HA 0.356 4.676 4.320 0.000 0.000 0.239 42 K C 1.030 177.589 176.600 -0.068 0.000 0.987 42 K CA -0.601 55.663 56.287 -0.038 0.000 0.857 42 K CB 1.254 33.748 32.500 -0.010 0.000 1.154 42 K HN 0.549 nan 8.250 nan 0.000 0.439 43 S N 0.919 116.538 115.700 -0.135 0.000 2.309 43 S HA 0.040 4.510 4.470 0.000 0.000 0.206 43 S C 0.480 174.969 174.600 -0.184 0.000 1.028 43 S CA 0.504 58.537 58.200 -0.278 0.000 0.972 43 S CB -0.346 62.520 63.200 -0.556 0.000 0.961 43 S HN 0.367 nan 8.310 nan 0.000 0.449 44 F N 3.139 123.088 119.950 -0.002 0.000 2.404 44 F HA 0.703 5.230 4.527 0.000 0.000 0.358 44 F C 1.244 177.044 175.800 -0.001 0.000 1.120 44 F CA 0.031 58.030 58.000 -0.002 0.000 1.144 44 F CB 0.571 39.570 39.000 -0.002 0.000 1.133 44 F HN 0.813 nan 8.300 nan 0.000 0.495 45 G N 1.346 110.258 108.800 0.187 0.000 2.352 45 G HA2 0.377 4.337 3.960 0.000 0.000 0.324 45 G HA3 0.377 4.337 3.960 0.000 0.000 0.324 45 G C -1.469 173.469 174.900 0.063 0.000 1.249 45 G CA -0.578 44.583 45.100 0.102 0.000 1.053 45 G HN 0.911 nan 8.290 nan 0.000 0.492 46 A N 0.482 123.328 122.820 0.043 0.000 2.303 46 A HA 0.877 5.197 4.320 0.000 0.000 0.317 46 A C -1.645 175.951 177.584 0.019 0.000 1.149 46 A CA -0.768 51.285 52.037 0.027 0.000 0.822 46 A CB 0.207 19.220 19.000 0.022 0.000 1.131 46 A HN 0.678 nan 8.150 nan 0.000 0.493 47 P HA 0.147 nan 4.420 nan 0.000 0.270 47 P C -0.279 177.024 177.300 0.005 0.000 1.216 47 P CA 0.380 63.483 63.100 0.005 0.000 0.788 47 P CB 0.335 32.036 31.700 0.003 0.000 0.883 48 T N 1.801 116.356 114.554 0.002 0.000 2.779 48 T HA 0.546 4.896 4.350 0.000 0.000 0.280 48 T C 0.060 174.760 174.700 0.000 0.000 0.987 48 T CA -0.336 61.765 62.100 0.002 0.000 0.966 48 T CB 0.208 69.076 68.868 0.001 0.000 0.933 48 T HN 0.155 nan 8.240 nan 0.000 0.442 49 I N 2.710 123.280 120.570 0.001 0.000 2.362 49 I HA 0.588 4.758 4.170 0.000 0.000 0.289 49 I C 0.414 176.530 176.117 -0.000 0.000 0.994 49 I CA -0.496 60.804 61.300 0.000 0.000 1.158 49 I CB 1.755 39.755 38.000 0.001 0.000 1.315 49 I HN 0.518 nan 8.210 nan 0.000 0.451 50 T N 4.154 118.707 114.554 -0.002 0.000 2.762 50 T HA 0.420 4.770 4.350 0.000 0.000 0.301 50 T C -0.316 174.382 174.700 -0.003 0.000 1.299 50 T CA -0.550 61.549 62.100 -0.002 0.000 1.005 50 T CB 1.829 70.695 68.868 -0.003 0.000 1.377 50 T HN 0.685 nan 8.240 nan 0.000 0.504 51 K N 0.684 121.082 120.400 -0.003 0.000 2.533 51 K HA 0.205 4.525 4.320 0.000 0.000 0.202 51 K C -0.876 175.722 176.600 -0.005 0.000 1.096 51 K CA -0.249 56.036 56.287 -0.004 0.000 1.056 51 K CB 0.633 33.131 32.500 -0.003 0.000 0.890 51 K HN 0.375 nan 8.250 nan 0.000 0.552 52 D N 0.975 121.371 120.400 -0.005 0.000 2.483 52 D HA 0.080 4.720 4.640 0.000 0.000 0.220 52 D C 1.333 177.629 176.300 -0.008 0.000 1.173 52 D CA -0.045 53.950 54.000 -0.007 0.000 0.964 52 D CB 0.613 41.408 40.800 -0.008 0.000 1.046 52 D HN 0.284 nan 8.370 nan 0.000 0.517 53 G N 2.044 110.839 108.800 -0.008 0.000 2.581 53 G HA2 -0.287 3.673 3.960 0.000 0.000 0.223 53 G HA3 -0.287 3.673 3.960 0.000 0.000 0.223 53 G C 1.456 176.350 174.900 -0.010 0.000 1.094 53 G CA 0.945 46.040 45.100 -0.008 0.000 0.736 53 G HN 0.473 nan 8.290 nan 0.000 0.588 54 V N 0.474 120.381 119.914 -0.012 0.000 2.283 54 V HA -0.127 3.993 4.120 0.000 0.000 0.243 54 V C 2.992 179.078 176.094 -0.013 0.000 1.039 54 V CA 2.130 64.421 62.300 -0.014 0.000 1.016 54 V CB -0.546 31.266 31.823 -0.018 0.000 0.650 54 V HN 0.370 nan 8.190 nan 0.000 0.449 55 S N -0.104 115.589 115.700 -0.012 0.000 2.399 55 S HA -0.145 4.325 4.470 0.000 0.000 0.231 55 S C 1.972 176.566 174.600 -0.010 0.000 1.022 55 S CA 1.286 59.480 58.200 -0.010 0.000 0.983 55 S CB -0.136 63.059 63.200 -0.008 0.000 0.803 55 S HN 0.356 nan 8.310 nan 0.000 0.480 56 V N 1.613 121.522 119.914 -0.010 0.000 2.515 56 V HA -0.146 3.974 4.120 0.000 0.000 0.250 56 V C 2.451 178.539 176.094 -0.010 0.000 1.058 56 V CA 1.486 63.780 62.300 -0.009 0.000 1.064 56 V CB -1.036 30.782 31.823 -0.008 0.000 0.675 56 V HN 0.521 nan 8.190 nan 0.000 0.461 57 A N -0.206 122.607 122.820 -0.011 0.000 1.832 57 A HA -0.192 4.128 4.320 0.000 0.000 0.214 57 A C 2.333 179.909 177.584 -0.013 0.000 1.200 57 A CA 1.606 53.636 52.037 -0.012 0.000 0.610 57 A CB -0.656 18.336 19.000 -0.013 0.000 0.842 57 A HN 0.378 nan 8.150 nan 0.000 0.444 58 R N -0.258 120.233 120.500 -0.014 0.000 2.196 58 R HA -0.191 4.149 4.340 0.000 0.000 0.259 58 R C 1.018 177.309 176.300 -0.015 0.000 1.154 58 R CA 1.729 57.820 56.100 -0.015 0.000 0.976 58 R CB -0.338 29.954 30.300 -0.015 0.000 0.888 58 R HN 0.515 nan 8.270 nan 0.000 0.453 59 E N 0.072 120.263 120.200 -0.014 0.000 2.416 59 E HA 0.054 4.404 4.350 0.000 0.000 0.189 59 E C 0.153 176.744 176.600 -0.015 0.000 1.091 59 E CA 0.206 56.597 56.400 -0.016 0.000 0.889 59 E CB 0.151 29.841 29.700 -0.016 0.000 1.015 59 E HN 0.226 nan 8.360 nan 0.000 0.479 60 I N 1.035 121.598 120.570 -0.013 0.000 2.437 60 I HA 0.310 4.480 4.170 0.000 0.000 0.298 60 I C 0.144 176.255 176.117 -0.010 0.000 0.984 60 I CA -0.351 60.943 61.300 -0.011 0.000 1.214 60 I CB 1.471 39.466 38.000 -0.008 0.000 1.365 60 I HN -0.027 nan 8.210 nan 0.000 0.469 61 E N 6.451 126.645 120.200 -0.010 0.000 3.397 61 E HA 0.262 4.612 4.350 0.000 0.000 0.380 61 E C -1.889 174.705 176.600 -0.010 0.000 0.989 61 E CA -0.410 55.985 56.400 -0.009 0.000 0.783 61 E CB 1.113 30.805 29.700 -0.013 0.000 1.334 61 E HN 0.439 nan 8.360 nan 0.000 0.457 62 L N 2.713 123.933 121.223 -0.005 0.000 2.472 62 L HA 0.408 4.748 4.340 0.000 0.000 0.256 62 L C 1.657 178.518 176.870 -0.015 0.000 1.111 62 L CA -0.436 54.399 54.840 -0.008 0.000 0.800 62 L CB 0.648 42.708 42.059 0.001 0.000 1.286 62 L HN 0.734 nan 8.230 nan 0.000 0.479 63 E N 0.300 120.488 120.200 -0.020 0.000 2.011 63 E HA -0.155 4.195 4.350 0.000 0.000 0.191 63 E C 0.432 177.005 176.600 -0.046 0.000 0.980 63 E CA 0.123 56.504 56.400 -0.032 0.000 0.814 63 E CB 0.127 29.809 29.700 -0.031 0.000 0.775 63 E HN 0.689 nan 8.360 nan 0.000 0.454 64 D N 1.321 121.696 120.400 -0.042 0.000 2.433 64 D HA -0.111 4.529 4.640 0.000 0.000 0.274 64 D C 0.650 176.905 176.300 -0.075 0.000 1.344 64 D CA 0.178 54.137 54.000 -0.067 0.000 0.989 64 D CB 0.559 41.343 40.800 -0.028 0.000 1.116 64 D HN 0.122 nan 8.370 nan 0.000 0.533 65 K N 3.404 123.711 120.400 -0.155 0.000 2.184 65 K HA -0.229 4.091 4.320 0.000 0.000 0.210 65 K C 1.686 178.282 176.600 -0.007 0.000 1.048 65 K CA 1.346 57.545 56.287 -0.147 0.000 0.931 65 K CB -0.344 31.986 32.500 -0.283 0.000 0.718 65 K HN 0.465 nan 8.250 nan 0.000 0.465 66 F N 1.367 121.305 119.950 -0.020 0.000 2.094 66 F HA -0.010 4.517 4.527 0.000 0.000 0.291 66 F C 2.468 178.259 175.800 -0.014 0.000 1.109 66 F CA 0.541 58.530 58.000 -0.019 0.000 1.221 66 F CB -1.121 37.865 39.000 -0.023 0.000 1.014 66 F HN 0.077 nan 8.300 nan 0.000 0.473 67 E N 0.311 120.629 120.200 0.196 0.000 2.086 67 E HA -0.359 3.991 4.350 0.000 0.000 0.205 67 E C 1.892 178.536 176.600 0.073 0.000 1.027 67 E CA 1.914 58.374 56.400 0.100 0.000 0.830 67 E CB -0.701 29.035 29.700 0.061 0.000 0.751 67 E HN 0.417 nan 8.360 nan 0.000 0.456 68 N N 0.453 119.189 118.700 0.061 0.000 2.094 68 N HA -0.190 4.550 4.740 0.000 0.000 0.191 68 N C 1.917 177.456 175.510 0.049 0.000 1.023 68 N CA 1.513 54.587 53.050 0.039 0.000 0.857 68 N CB -0.045 38.455 38.487 0.021 0.000 1.013 68 N HN 0.095 nan 8.380 nan 0.000 0.426 69 M N -0.396 119.254 119.600 0.084 0.000 2.082 69 M HA -0.124 4.356 4.480 0.000 0.000 0.258 69 M C 2.211 178.539 176.300 0.047 0.000 1.069 69 M CA 1.863 57.209 55.300 0.078 0.000 1.102 69 M CB -0.810 31.867 32.600 0.130 0.000 1.336 69 M HN 0.410 nan 8.290 nan 0.000 0.404 70 G N -0.104 108.723 108.800 0.045 0.000 2.524 70 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 70 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 70 G C 1.525 176.435 174.900 0.018 0.000 1.239 70 G CA 1.064 46.178 45.100 0.023 0.000 0.798 70 G HN 0.563 nan 8.290 nan 0.000 0.557 71 A N -0.687 122.144 122.820 0.019 0.000 2.148 71 A HA -0.124 4.196 4.320 0.000 0.000 0.222 71 A C 2.265 179.853 177.584 0.007 0.000 1.161 71 A CA 2.033 54.077 52.037 0.011 0.000 0.662 71 A CB -0.256 18.751 19.000 0.012 0.000 0.799 71 A HN 0.393 nan 8.150 nan 0.000 0.466 72 Q N -1.489 118.317 119.800 0.010 0.000 2.408 72 Q HA 0.158 4.498 4.340 0.000 0.000 0.205 72 Q C 1.882 177.881 176.000 -0.001 0.000 0.919 72 Q CA 0.595 56.400 55.803 0.004 0.000 0.932 72 Q CB 0.032 28.776 28.738 0.010 0.000 1.058 72 Q HN 0.833 nan 8.270 nan 0.000 0.517 73 M N -0.794 118.807 119.600 0.001 0.000 2.142 73 M HA -0.079 4.401 4.480 0.000 0.000 0.256 73 M C 2.212 178.505 176.300 -0.012 0.000 1.098 73 M CA 0.930 56.227 55.300 -0.005 0.000 1.151 73 M CB -0.745 31.855 32.600 0.001 0.000 1.299 73 M HN 0.033 nan 8.290 nan 0.000 0.431 74 V N 1.120 121.031 119.914 -0.005 0.000 2.370 74 V HA -0.332 3.788 4.120 0.000 0.000 0.252 74 V C 2.196 178.281 176.094 -0.016 0.000 1.068 74 V CA 2.499 64.796 62.300 -0.006 0.000 1.061 74 V CB -0.697 31.128 31.823 0.002 0.000 0.656 74 V HN 0.552 nan 8.190 nan 0.000 0.455 75 K N -0.694 119.697 120.400 -0.015 0.000 2.097 75 K HA -0.213 4.107 4.320 0.000 0.000 0.206 75 K C 2.317 178.895 176.600 -0.037 0.000 1.049 75 K CA 1.797 58.072 56.287 -0.021 0.000 0.933 75 K CB -0.283 32.208 32.500 -0.015 0.000 0.717 75 K HN 0.573 nan 8.250 nan 0.000 0.442 76 E N 0.431 120.607 120.200 -0.040 0.000 2.208 76 E HA -0.115 4.235 4.350 0.000 0.000 0.193 76 E C 1.862 178.403 176.600 -0.099 0.000 0.988 76 E CA 0.581 56.947 56.400 -0.057 0.000 0.828 76 E CB 0.152 29.826 29.700 -0.043 0.000 0.763 76 E HN 0.185 nan 8.360 nan 0.000 0.478 77 V N 0.512 120.364 119.914 -0.103 0.000 2.379 77 V HA -0.099 4.021 4.120 0.000 0.000 0.243 77 V C 2.287 178.240 176.094 -0.236 0.000 1.035 77 V CA 1.626 63.816 62.300 -0.185 0.000 1.035 77 V CB -0.282 31.477 31.823 -0.107 0.000 0.673 77 V HN 0.285 nan 8.190 nan 0.000 0.457 78 A N 0.554 123.309 122.820 -0.109 0.000 1.917 78 A HA -0.266 4.054 4.320 0.000 0.000 0.219 78 A C 2.522 180.051 177.584 -0.093 0.000 1.182 78 A CA 2.709 54.708 52.037 -0.064 0.000 0.633 78 A CB -1.168 17.820 19.000 -0.021 0.000 0.819 78 A HN 0.907 nan 8.150 nan 0.000 0.448 79 S N -0.198 115.442 115.700 -0.100 0.000 2.462 79 S HA -0.227 4.243 4.470 0.000 0.000 0.243 79 S C 1.686 176.212 174.600 -0.123 0.000 1.003 79 S CA 1.716 59.863 58.200 -0.089 0.000 0.970 79 S CB -0.416 62.739 63.200 -0.076 0.000 0.762 79 S HN 0.660 nan 8.310 nan 0.000 0.510 80 K N 1.111 121.363 120.400 -0.247 0.000 2.167 80 K HA 0.219 4.539 4.320 0.000 0.000 0.203 80 K C 2.596 179.124 176.600 -0.119 0.000 1.052 80 K CA 0.852 56.937 56.287 -0.337 0.000 0.956 80 K CB -0.466 31.519 32.500 -0.858 0.000 0.735 80 K HN 0.475 nan 8.250 nan 0.000 0.451 81 A N 1.933 124.747 122.820 -0.009 0.000 1.883 81 A HA -0.268 4.052 4.320 0.000 0.000 0.217 81 A C 1.926 179.571 177.584 0.100 0.000 1.186 81 A CA 2.100 54.269 52.037 0.219 0.000 0.624 81 A CB -0.822 18.299 19.000 0.201 0.000 0.822 81 A HN 0.305 nan 8.150 nan 0.000 0.444 82 N N -0.004 118.713 118.700 0.029 0.000 2.104 82 N HA -0.161 4.579 4.740 0.000 0.000 0.190 82 N C 1.224 176.730 175.510 -0.006 0.000 1.024 82 N CA 1.701 54.748 53.050 -0.004 0.000 0.853 82 N CB -0.205 38.264 38.487 -0.030 0.000 1.008 82 N HN 0.435 nan 8.380 nan 0.000 0.424 83 D N -0.549 119.852 120.400 0.001 0.000 2.178 83 D HA -0.102 4.538 4.640 0.000 0.000 0.201 83 D C 1.563 177.893 176.300 0.050 0.000 0.980 83 D CA 1.149 55.155 54.000 0.009 0.000 0.842 83 D CB -0.154 40.641 40.800 -0.009 0.000 0.948 83 D HN 0.431 nan 8.370 nan 0.000 0.472 84 A N 0.912 123.783 122.820 0.085 0.000 1.859 84 A HA 0.313 4.633 4.320 0.000 0.000 0.212 84 A C 2.134 179.773 177.584 0.091 0.000 1.238 84 A CA 1.347 53.444 52.037 0.101 0.000 0.613 84 A CB -0.741 18.346 19.000 0.145 0.000 0.904 84 A HN 0.198 nan 8.150 nan 0.000 0.457 85 A N -1.712 121.158 122.820 0.084 0.000 1.833 85 A HA 0.401 4.721 4.320 0.000 0.000 0.215 85 A C 1.836 179.464 177.584 0.073 0.000 1.275 85 A CA 2.195 54.276 52.037 0.073 0.000 0.602 85 A CB -0.875 18.158 19.000 0.056 0.000 0.929 85 A HN 1.651 nan 8.150 nan 0.000 0.462 86 G N -2.303 106.506 108.800 0.015 0.000 4.362 86 G HA2 0.319 4.279 3.960 0.000 0.000 0.220 86 G HA3 0.319 4.279 3.960 0.000 0.000 0.220 86 G C -0.376 174.486 174.900 -0.064 0.000 0.795 86 G CA 0.746 45.802 45.100 -0.073 0.000 0.920 86 G HN 0.783 nan 8.290 nan 0.000 0.715 87 D N -2.826 117.564 120.400 -0.017 0.000 2.851 87 D HA 0.518 5.158 4.640 0.000 0.000 0.339 87 D C 1.196 177.504 176.300 0.013 0.000 1.347 87 D CA 1.085 55.079 54.000 -0.009 0.000 0.888 87 D CB 0.307 41.105 40.800 -0.004 0.000 1.431 87 D HN 1.188 nan 8.370 nan 0.000 0.509 88 G N -1.004 107.805 108.800 0.014 0.000 2.308 88 G HA2 -0.336 3.624 3.960 0.000 0.000 0.221 88 G HA3 -0.336 3.624 3.960 0.000 0.000 0.221 88 G C 1.394 176.311 174.900 0.028 0.000 1.032 88 G CA 1.178 46.294 45.100 0.027 0.000 0.623 88 G HN 1.262 nan 8.290 nan 0.000 0.506 89 T N -0.670 113.896 114.554 0.020 0.000 2.653 89 T HA -0.244 4.106 4.350 0.000 0.000 0.267 89 T C 2.221 176.926 174.700 0.009 0.000 1.037 89 T CA 3.206 65.313 62.100 0.012 0.000 1.159 89 T CB -1.236 67.629 68.868 -0.006 0.000 0.859 89 T HN 0.689 nan 8.240 nan 0.000 0.449 90 T N 1.440 115.997 114.554 0.005 0.000 2.833 90 T HA -0.066 4.284 4.350 0.000 0.000 0.269 90 T C 2.228 176.933 174.700 0.007 0.000 1.054 90 T CA 1.785 63.887 62.100 0.003 0.000 1.135 90 T CB -0.819 68.049 68.868 -0.000 0.000 0.869 90 T HN 0.656 nan 8.240 nan 0.000 0.466 91 T N 2.077 116.639 114.554 0.012 0.000 2.732 91 T HA 0.095 4.445 4.350 0.000 0.000 0.261 91 T C 2.504 177.217 174.700 0.022 0.000 1.040 91 T CA 0.921 63.031 62.100 0.015 0.000 1.145 91 T CB -0.703 68.175 68.868 0.017 0.000 0.866 91 T HN 0.405 nan 8.240 nan 0.000 0.427 92 A N 2.019 124.859 122.820 0.034 0.000 1.869 92 A HA -0.234 4.086 4.320 0.000 0.000 0.218 92 A C 2.566 180.169 177.584 0.032 0.000 1.203 92 A CA 2.588 54.653 52.037 0.047 0.000 0.638 92 A CB -1.680 17.362 19.000 0.069 0.000 0.831 92 A HN 0.479 nan 8.150 nan 0.000 0.450 93 T N -0.789 113.777 114.554 0.020 0.000 2.685 93 T HA -0.193 4.157 4.350 0.000 0.000 0.268 93 T C 1.818 176.524 174.700 0.011 0.000 1.034 93 T CA 1.830 63.937 62.100 0.012 0.000 1.149 93 T CB -0.684 68.186 68.868 0.005 0.000 0.860 93 T HN 0.417 nan 8.240 nan 0.000 0.449 94 V N 0.440 120.360 119.914 0.009 0.000 2.809 94 V HA 0.044 4.164 4.120 0.000 0.000 0.256 94 V C 2.010 178.109 176.094 0.007 0.000 1.080 94 V CA 1.181 63.484 62.300 0.006 0.000 1.102 94 V CB -0.476 31.349 31.823 0.002 0.000 0.705 94 V HN 0.475 nan 8.190 nan 0.000 0.475 95 L N 0.032 121.262 121.223 0.013 0.000 2.034 95 L HA 0.056 4.396 4.340 0.000 0.000 0.203 95 L C 2.879 179.758 176.870 0.015 0.000 1.074 95 L CA 1.487 56.336 54.840 0.014 0.000 0.748 95 L CB -0.933 41.138 42.059 0.020 0.000 0.905 95 L HN 0.387 nan 8.230 nan 0.000 0.439 96 A N -0.431 122.401 122.820 0.020 0.000 1.869 96 A HA -0.365 3.955 4.320 0.000 0.000 0.218 96 A C 2.213 179.805 177.584 0.013 0.000 1.203 96 A CA 2.322 54.371 52.037 0.020 0.000 0.638 96 A CB -0.977 18.036 19.000 0.022 0.000 0.831 96 A HN 0.521 nan 8.150 nan 0.000 0.450 97 Q N -0.759 119.047 119.800 0.010 0.000 2.082 97 Q HA -0.305 4.035 4.340 0.000 0.000 0.211 97 Q C 2.296 178.299 176.000 0.005 0.000 1.002 97 Q CA 2.513 58.320 55.803 0.006 0.000 0.868 97 Q CB -0.437 28.304 28.738 0.004 0.000 0.931 97 Q HN 0.656 nan 8.270 nan 0.000 0.414 98 A N 0.510 123.333 122.820 0.005 0.000 1.908 98 A HA -0.202 4.118 4.320 0.000 0.000 0.218 98 A C 1.997 179.584 177.584 0.004 0.000 1.181 98 A CA 1.742 53.781 52.037 0.003 0.000 0.627 98 A CB -0.710 18.292 19.000 0.003 0.000 0.818 98 A HN 0.489 nan 8.150 nan 0.000 0.445 99 I N -0.362 120.212 120.570 0.007 0.000 2.133 99 I HA -0.232 3.938 4.170 0.000 0.000 0.238 99 I C 2.322 178.443 176.117 0.006 0.000 1.074 99 I CA 1.413 62.717 61.300 0.007 0.000 1.342 99 I CB -0.549 37.456 38.000 0.010 0.000 1.053 99 I HN 0.261 nan 8.210 nan 0.000 0.404 100 I N 0.884 121.458 120.570 0.006 0.000 2.194 100 I HA -0.316 3.854 4.170 0.000 0.000 0.246 100 I C 2.573 178.692 176.117 0.003 0.000 1.093 100 I CA 1.855 63.158 61.300 0.005 0.000 1.355 100 I CB -0.933 37.070 38.000 0.006 0.000 1.046 100 I HN 0.324 nan 8.210 nan 0.000 0.413 101 T N -0.177 114.379 114.554 0.003 0.000 2.788 101 T HA -0.140 4.210 4.350 0.000 0.000 0.268 101 T C 1.769 176.470 174.700 0.002 0.000 1.044 101 T CA 1.167 63.269 62.100 0.002 0.000 1.139 101 T CB -0.123 68.747 68.868 0.002 0.000 0.867 101 T HN 0.305 nan 8.240 nan 0.000 0.454 102 E N 0.291 120.492 120.200 0.002 0.000 2.340 102 E HA 0.155 4.505 4.350 0.000 0.000 0.194 102 E C 2.383 178.983 176.600 0.001 0.000 0.996 102 E CA 0.364 56.765 56.400 0.001 0.000 0.869 102 E CB -0.353 29.348 29.700 0.001 0.000 0.835 102 E HN 0.525 nan 8.360 nan 0.000 0.493 103 G N 1.734 110.535 108.800 0.002 0.000 2.505 103 G HA2 -0.205 3.755 3.960 0.000 0.000 0.214 103 G HA3 -0.205 3.755 3.960 0.000 0.000 0.214 103 G C 1.625 176.525 174.900 0.001 0.000 1.237 103 G CA 0.425 45.526 45.100 0.002 0.000 0.802 103 G HN 0.180 nan 8.290 nan 0.000 0.549 104 L N 0.336 121.559 121.223 0.001 0.000 2.263 104 L HA -0.080 4.260 4.340 0.000 0.000 0.216 104 L C 2.731 179.601 176.870 0.001 0.000 1.111 104 L CA 1.283 56.123 54.840 -0.000 0.000 0.773 104 L CB -0.365 41.694 42.059 -0.000 0.000 0.906 104 L HN 0.247 nan 8.230 nan 0.000 0.439 105 K N 0.214 120.614 120.400 0.001 0.000 2.288 105 K HA -0.083 4.237 4.320 0.000 0.000 0.201 105 K C 2.065 178.666 176.600 0.001 0.000 1.048 105 K CA 0.935 57.223 56.287 0.001 0.000 0.956 105 K CB 0.112 32.612 32.500 0.001 0.000 0.746 105 K HN 0.304 nan 8.250 nan 0.000 0.461 106 A N 0.109 122.929 122.820 0.000 0.000 1.862 106 A HA -0.007 4.313 4.320 0.000 0.000 0.211 106 A C 2.086 179.670 177.584 -0.000 0.000 1.220 106 A CA 0.676 52.713 52.037 0.000 0.000 0.616 106 A CB -0.574 18.425 19.000 0.000 0.000 0.878 106 A HN 0.063 nan 8.150 nan 0.000 0.453 107 V N 0.538 120.451 119.914 -0.001 0.000 2.233 107 V HA -0.358 3.762 4.120 0.000 0.000 0.252 107 V C 2.959 179.053 176.094 -0.001 0.000 1.063 107 V CA 2.348 64.648 62.300 -0.001 0.000 1.032 107 V CB -1.299 30.523 31.823 -0.002 0.000 0.645 107 V HN 0.601 nan 8.190 nan 0.000 0.446 108 A N -0.675 122.145 122.820 0.000 0.000 2.225 108 A HA 0.104 4.424 4.320 0.000 0.000 0.215 108 A C 2.122 179.706 177.584 0.001 0.000 1.164 108 A CA 1.575 53.613 52.037 0.001 0.000 0.710 108 A CB -0.524 18.477 19.000 0.002 0.000 0.780 108 A HN 0.654 nan 8.150 nan 0.000 0.473 109 A N -2.164 120.657 122.820 0.001 0.000 2.195 109 A HA 0.451 4.771 4.320 0.000 0.000 0.210 109 A C 1.604 179.188 177.584 -0.000 0.000 1.165 109 A CA 1.184 53.221 52.037 0.001 0.000 0.806 109 A CB -0.293 18.707 19.000 0.000 0.000 0.847 109 A HN 1.662 nan 8.150 nan 0.000 0.482 110 G N -1.949 106.851 108.800 -0.001 0.000 2.198 110 G HA2 -0.129 3.831 3.960 0.000 0.000 0.156 110 G HA3 -0.129 3.831 3.960 0.000 0.000 0.156 110 G C 0.064 174.963 174.900 -0.003 0.000 1.012 110 G CA 0.011 45.110 45.100 -0.002 0.000 0.692 110 G HN 0.275 nan 8.290 nan 0.000 0.492 111 M N 0.853 120.452 119.600 -0.002 0.000 2.359 111 M HA 0.375 4.855 4.480 0.000 0.000 0.322 111 M C 0.522 176.820 176.300 -0.004 0.000 1.166 111 M CA -0.796 54.502 55.300 -0.003 0.000 1.067 111 M CB 0.842 33.441 32.600 -0.002 0.000 1.523 111 M HN 0.147 nan 8.290 nan 0.000 0.467 112 N N 1.769 120.466 118.700 -0.004 0.000 2.497 112 N HA 0.115 4.855 4.740 0.000 0.000 0.268 112 N C -2.277 173.230 175.510 -0.005 0.000 1.171 112 N CA -1.213 51.833 53.050 -0.006 0.000 0.948 112 N CB 1.309 39.792 38.487 -0.006 0.000 1.069 112 N HN 0.256 nan 8.380 nan 0.000 0.460 113 P HA -0.038 nan 4.420 nan 0.000 0.214 113 P C 1.746 179.043 177.300 -0.004 0.000 1.162 113 P CA 1.146 64.243 63.100 -0.005 0.000 0.874 113 P CB 0.178 31.874 31.700 -0.007 0.000 0.784 114 M N -0.503 119.094 119.600 -0.006 0.000 2.260 114 M HA -0.163 4.317 4.480 0.000 0.000 0.261 114 M C 1.146 177.444 176.300 -0.003 0.000 1.066 114 M CA 1.662 56.959 55.300 -0.005 0.000 1.082 114 M CB -1.485 31.112 32.600 -0.006 0.000 1.388 114 M HN 0.008 nan 8.290 nan 0.000 0.419 115 D N -0.112 120.286 120.400 -0.003 0.000 2.144 115 D HA 0.025 4.665 4.640 0.000 0.000 0.207 115 D C 2.241 178.540 176.300 -0.002 0.000 0.970 115 D CA 0.718 54.716 54.000 -0.003 0.000 0.853 115 D CB -0.212 40.587 40.800 -0.003 0.000 1.007 115 D HN 0.301 nan 8.370 nan 0.000 0.469 116 L N 1.025 122.248 121.223 -0.002 0.000 2.137 116 L HA -0.222 4.118 4.340 0.000 0.000 0.213 116 L C 2.469 179.339 176.870 0.000 0.000 1.085 116 L CA 1.236 56.075 54.840 -0.000 0.000 0.760 116 L CB -0.372 41.687 42.059 -0.000 0.000 0.893 116 L HN 0.041 nan 8.230 nan 0.000 0.434 117 K N 0.280 120.680 120.400 0.000 0.000 2.097 117 K HA -0.200 4.120 4.320 0.000 0.000 0.205 117 K C 2.305 178.906 176.600 0.002 0.000 1.050 117 K CA 1.105 57.393 56.287 0.002 0.000 0.938 117 K CB 0.071 32.573 32.500 0.002 0.000 0.718 117 K HN 0.124 nan 8.250 nan 0.000 0.442 118 R N -0.196 120.304 120.500 0.000 0.000 2.057 118 R HA -0.046 4.294 4.340 0.000 0.000 0.229 118 R C 2.373 178.673 176.300 -0.000 0.000 1.136 118 R CA 1.570 57.670 56.100 -0.000 0.000 0.952 118 R CB -0.664 29.635 30.300 -0.001 0.000 0.848 118 R HN 0.377 nan 8.270 nan 0.000 0.430 119 G N 1.199 109.999 108.800 -0.000 0.000 2.556 119 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 119 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 119 G C 1.439 176.339 174.900 -0.000 0.000 1.156 119 G CA 1.303 46.403 45.100 -0.000 0.000 0.766 119 G HN 0.297 nan 8.290 nan 0.000 0.583 120 I N 0.629 121.199 120.570 0.001 0.000 2.179 120 I HA -0.125 4.045 4.170 0.000 0.000 0.242 120 I C 2.241 178.358 176.117 0.000 0.000 1.088 120 I CA 1.315 62.616 61.300 0.001 0.000 1.357 120 I CB -0.181 37.821 38.000 0.003 0.000 1.051 120 I HN 0.090 nan 8.210 nan 0.000 0.409 121 D N 0.523 120.923 120.400 0.000 0.000 2.264 121 D HA -0.179 4.461 4.640 0.000 0.000 0.208 121 D C 2.011 178.309 176.300 -0.004 0.000 0.966 121 D CA 0.976 54.975 54.000 -0.002 0.000 0.864 121 D CB 0.001 40.800 40.800 -0.001 0.000 0.933 121 D HN 0.340 nan 8.370 nan 0.000 0.499 122 K N 0.862 121.260 120.400 -0.003 0.000 2.005 122 K HA -0.022 4.298 4.320 0.000 0.000 0.206 122 K C 2.126 178.723 176.600 -0.004 0.000 1.044 122 K CA 0.940 57.225 56.287 -0.003 0.000 0.942 122 K CB -0.028 32.470 32.500 -0.002 0.000 0.727 122 K HN -0.072 nan 8.250 nan 0.000 0.439 123 A N 0.854 123.672 122.820 -0.002 0.000 2.009 123 A HA -0.174 4.146 4.320 0.000 0.000 0.222 123 A C 2.182 179.764 177.584 -0.004 0.000 1.175 123 A CA 1.929 53.965 52.037 -0.002 0.000 0.651 123 A CB -0.703 18.297 19.000 -0.001 0.000 0.815 123 A HN 0.220 nan 8.150 nan 0.000 0.459 124 V N -0.893 119.018 119.914 -0.006 0.000 2.256 124 V HA -0.174 3.946 4.120 0.000 0.000 0.240 124 V C 2.651 178.738 176.094 -0.013 0.000 1.036 124 V CA 2.297 64.591 62.300 -0.010 0.000 1.008 124 V CB -1.246 30.570 31.823 -0.012 0.000 0.648 124 V HN 0.593 nan 8.190 nan 0.000 0.453 125 T N 0.674 115.220 114.554 -0.013 0.000 2.792 125 T HA -0.265 4.085 4.350 0.000 0.000 0.268 125 T C 1.813 176.507 174.700 -0.011 0.000 1.059 125 T CA 1.714 63.805 62.100 -0.014 0.000 1.136 125 T CB -0.409 68.453 68.868 -0.012 0.000 0.846 125 T HN 0.568 nan 8.240 nan 0.000 0.489 126 A N 1.373 124.189 122.820 -0.008 0.000 1.850 126 A HA 0.444 4.764 4.320 0.000 0.000 0.212 126 A C 2.700 180.281 177.584 -0.005 0.000 1.208 126 A CA 1.238 53.272 52.037 -0.005 0.000 0.609 126 A CB -1.245 17.753 19.000 -0.003 0.000 0.860 126 A HN 0.478 nan 8.150 nan 0.000 0.448 127 A N -0.353 122.464 122.820 -0.005 0.000 2.032 127 A HA -0.027 4.293 4.320 0.000 0.000 0.221 127 A C 2.084 179.664 177.584 -0.007 0.000 1.165 127 A CA 1.824 53.859 52.037 -0.004 0.000 0.645 127 A CB -0.883 18.115 19.000 -0.003 0.000 0.807 127 A HN 0.434 nan 8.150 nan 0.000 0.453 128 V N -0.377 119.530 119.914 -0.012 0.000 2.626 128 V HA -0.228 3.892 4.120 0.000 0.000 0.252 128 V C 2.261 178.348 176.094 -0.012 0.000 1.067 128 V CA 2.199 64.489 62.300 -0.017 0.000 1.081 128 V CB -0.684 31.124 31.823 -0.026 0.000 0.686 128 V HN 0.658 nan 8.190 nan 0.000 0.468 129 E N -0.204 119.991 120.200 -0.008 0.000 2.075 129 E HA -0.141 4.209 4.350 0.000 0.000 0.190 129 E C 2.164 178.763 176.600 -0.001 0.000 0.969 129 E CA 0.578 56.975 56.400 -0.005 0.000 0.815 129 E CB -0.094 29.604 29.700 -0.004 0.000 0.776 129 E HN 0.424 nan 8.360 nan 0.000 0.457 130 E N 0.959 121.158 120.200 -0.000 0.000 2.273 130 E HA -0.197 4.153 4.350 0.000 0.000 0.198 130 E C 1.691 178.294 176.600 0.005 0.000 1.002 130 E CA 0.554 56.956 56.400 0.003 0.000 0.828 130 E CB -0.026 29.676 29.700 0.004 0.000 0.747 130 E HN 0.122 nan 8.360 nan 0.000 0.491 131 L N 0.147 121.371 121.223 0.002 0.000 2.162 131 L HA 0.038 4.378 4.340 0.000 0.000 0.205 131 L C 1.638 178.510 176.870 0.003 0.000 1.086 131 L CA 1.257 56.099 54.840 0.003 0.000 0.778 131 L CB 0.010 42.068 42.059 -0.001 0.000 0.928 131 L HN -0.083 nan 8.230 nan 0.000 0.446 132 K N -0.413 119.987 120.400 0.001 0.000 2.574 132 K HA -0.003 4.317 4.320 0.000 0.000 0.193 132 K C 1.754 178.356 176.600 0.004 0.000 1.035 132 K CA 0.552 56.840 56.287 0.001 0.000 0.982 132 K CB -0.035 32.465 32.500 -0.001 0.000 0.795 132 K HN 0.432 nan 8.250 nan 0.000 0.491 133 A N 1.446 124.269 122.820 0.006 0.000 1.835 133 A HA -0.066 4.254 4.320 0.000 0.000 0.213 133 A C 1.979 179.569 177.584 0.010 0.000 1.210 133 A CA 0.693 52.734 52.037 0.008 0.000 0.605 133 A CB -0.485 18.520 19.000 0.008 0.000 0.860 133 A HN 0.109 nan 8.150 nan 0.000 0.447 134 L N 0.478 121.708 121.223 0.013 0.000 2.081 134 L HA -0.120 4.220 4.340 0.000 0.000 0.212 134 L C 1.547 178.426 176.870 0.015 0.000 1.080 134 L CA 1.193 56.043 54.840 0.017 0.000 0.754 134 L CB -1.257 40.814 42.059 0.020 0.000 0.893 134 L HN 0.429 nan 8.230 nan 0.000 0.433 135 S N 0.454 116.161 115.700 0.012 0.000 3.225 135 S HA -0.002 4.468 4.470 0.000 0.000 0.378 135 S C -0.130 174.476 174.600 0.011 0.000 1.190 135 S CA -0.279 57.928 58.200 0.010 0.000 1.104 135 S CB -0.124 63.080 63.200 0.007 0.000 0.795 135 S HN 0.076 nan 8.310 nan 0.000 0.517 136 V N 9.689 129.610 119.914 0.012 0.000 2.328 136 V HA 0.326 4.446 4.120 0.000 0.000 0.278 136 V C -1.700 174.400 176.094 0.010 0.000 1.021 136 V CA -1.779 60.528 62.300 0.012 0.000 0.838 136 V CB 0.923 32.755 31.823 0.014 0.000 0.999 136 V HN 0.757 nan 8.190 nan 0.000 0.447 137 P HA -0.105 nan 4.420 nan 0.000 0.275 137 P C -0.172 177.132 177.300 0.007 0.000 1.227 137 P CA 0.145 63.249 63.100 0.007 0.000 0.808 137 P CB 0.309 32.013 31.700 0.006 0.000 0.858 138 C N 1.048 120.351 119.300 0.006 0.000 3.079 138 C HA 0.303 4.763 4.460 0.000 0.000 0.246 138 C C 1.179 176.172 174.990 0.004 0.000 1.025 138 C CA 0.027 59.048 59.018 0.006 0.000 1.081 138 C CB -1.366 26.378 27.740 0.007 0.000 1.757 138 C HN 0.551 nan 8.230 nan 0.000 0.646 139 S N 0.603 116.305 115.700 0.003 0.000 2.527 139 S HA 0.086 4.556 4.470 0.000 0.000 0.227 139 S C 0.359 174.960 174.600 0.001 0.000 1.059 139 S CA 0.176 58.377 58.200 0.002 0.000 0.919 139 S CB 0.043 63.244 63.200 0.002 0.000 0.805 139 S HN 0.921 nan 8.310 nan 0.000 0.500 140 D N 2.329 122.730 120.400 0.002 0.000 2.348 140 D HA 0.086 4.726 4.640 0.000 0.000 0.253 140 D C 0.683 176.984 176.300 0.001 0.000 1.161 140 D CA -0.003 53.998 54.000 0.001 0.000 0.876 140 D CB 1.140 41.941 40.800 0.002 0.000 1.160 140 D HN 0.160 nan 8.370 nan 0.000 0.459 141 S N 1.702 117.402 115.700 0.000 0.000 2.559 141 S HA -0.247 4.223 4.470 0.000 0.000 0.250 141 S C 1.349 175.950 174.600 0.001 0.000 0.977 141 S CA 0.730 58.930 58.200 -0.000 0.000 0.958 141 S CB -0.307 62.893 63.200 -0.001 0.000 0.751 141 S HN 0.660 nan 8.310 nan 0.000 0.534 142 K N 1.337 121.738 120.400 0.002 0.000 2.141 142 K HA 0.257 4.577 4.320 0.000 0.000 0.202 142 K C 2.245 178.847 176.600 0.003 0.000 1.045 142 K CA 0.739 57.028 56.287 0.002 0.000 0.971 142 K CB -0.437 32.064 32.500 0.002 0.000 0.795 142 K HN 0.352 nan 8.250 nan 0.000 0.459 143 A N 1.334 124.156 122.820 0.004 0.000 2.014 143 A HA -0.011 4.309 4.320 0.000 0.000 0.218 143 A C 1.977 179.564 177.584 0.005 0.000 1.163 143 A CA 0.777 52.818 52.037 0.005 0.000 0.652 143 A CB -0.439 18.564 19.000 0.006 0.000 0.808 143 A HN 0.326 nan 8.150 nan 0.000 0.449 144 I N -0.350 120.222 120.570 0.004 0.000 2.286 144 I HA -0.282 3.888 4.170 0.000 0.000 0.248 144 I C 2.947 179.067 176.117 0.004 0.000 1.115 144 I CA 0.955 62.257 61.300 0.003 0.000 1.392 144 I CB -0.261 37.740 38.000 0.001 0.000 1.065 144 I HN 0.387 nan 8.210 nan 0.000 0.418 145 A N 0.366 123.188 122.820 0.003 0.000 1.858 145 A HA -0.272 4.048 4.320 0.000 0.000 0.216 145 A C 2.206 179.793 177.584 0.005 0.000 1.190 145 A CA 1.586 53.625 52.037 0.003 0.000 0.617 145 A CB -0.712 18.290 19.000 0.003 0.000 0.827 145 A HN 0.458 nan 8.150 nan 0.000 0.443 146 Q N -0.489 119.315 119.800 0.005 0.000 2.152 146 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 146 Q C 2.126 178.130 176.000 0.008 0.000 0.985 146 Q CA 1.707 57.514 55.803 0.006 0.000 0.863 146 Q CB -0.492 28.250 28.738 0.007 0.000 0.904 146 Q HN 0.513 nan 8.270 nan 0.000 0.422 147 V N 0.345 120.265 119.914 0.009 0.000 2.221 147 V HA -0.191 3.929 4.120 0.000 0.000 0.242 147 V C 2.297 178.398 176.094 0.012 0.000 1.041 147 V CA 2.074 64.381 62.300 0.011 0.000 0.995 147 V CB -1.293 30.537 31.823 0.012 0.000 0.635 147 V HN 0.556 nan 8.190 nan 0.000 0.448 148 G N -0.720 108.086 108.800 0.011 0.000 2.507 148 G HA2 -0.301 3.659 3.960 0.000 0.000 0.221 148 G HA3 -0.301 3.659 3.960 0.000 0.000 0.221 148 G C 1.646 176.553 174.900 0.011 0.000 1.119 148 G CA 1.784 46.892 45.100 0.012 0.000 0.751 148 G HN 0.485 nan 8.290 nan 0.000 0.574 149 T N 0.975 115.534 114.554 0.009 0.000 2.821 149 T HA 0.015 4.365 4.350 0.000 0.000 0.267 149 T C 2.307 177.011 174.700 0.008 0.000 1.046 149 T CA 0.851 62.955 62.100 0.007 0.000 1.139 149 T CB -0.094 68.778 68.868 0.006 0.000 0.871 149 T HN 0.327 nan 8.240 nan 0.000 0.454 150 I N 0.680 121.255 120.570 0.009 0.000 2.876 150 I HA -0.002 4.168 4.170 0.000 0.000 0.264 150 I C 2.139 178.262 176.117 0.010 0.000 1.204 150 I CA 0.556 61.861 61.300 0.008 0.000 1.485 150 I CB -0.101 37.904 38.000 0.009 0.000 1.103 150 I HN 0.108 nan 8.210 nan 0.000 0.446 151 S N 0.822 116.529 115.700 0.013 0.000 2.527 151 S HA 0.146 4.616 4.470 0.000 0.000 0.222 151 S C 1.673 176.282 174.600 0.015 0.000 0.985 151 S CA 0.735 58.945 58.200 0.016 0.000 0.921 151 S CB 0.137 63.351 63.200 0.024 0.000 0.772 151 S HN 0.484 nan 8.310 nan 0.000 0.529 152 A N 1.328 124.155 122.820 0.012 0.000 2.500 152 A HA 0.444 4.764 4.320 0.000 0.000 0.267 152 A C 0.572 178.161 177.584 0.007 0.000 1.290 152 A CA -0.354 51.690 52.037 0.011 0.000 0.928 152 A CB -0.387 18.619 19.000 0.010 0.000 1.066 152 A HN 0.369 nan 8.150 nan 0.000 0.516 153 N N -0.289 118.415 118.700 0.006 0.000 2.771 153 N HA -0.207 4.533 4.740 0.000 0.000 0.249 153 N C 0.202 175.713 175.510 0.003 0.000 1.069 153 N CA 1.047 54.099 53.050 0.004 0.000 0.688 153 N CB -1.870 36.619 38.487 0.003 0.000 0.928 153 N HN 0.509 nan 8.380 nan 0.000 0.551 154 S N -1.557 114.145 115.700 0.003 0.000 3.490 154 S HA -0.231 4.239 4.470 0.000 0.000 0.301 154 S C -0.368 174.234 174.600 0.003 0.000 1.233 154 S CA 0.827 59.029 58.200 0.002 0.000 0.914 154 S CB -1.037 62.163 63.200 0.001 0.000 1.047 154 S HN 0.764 nan 8.310 nan 0.000 0.602 155 D N 1.371 121.773 120.400 0.004 0.000 2.441 155 D HA 0.218 4.858 4.640 0.000 0.000 0.221 155 D C 1.132 177.434 176.300 0.004 0.000 1.156 155 D CA -0.258 53.744 54.000 0.003 0.000 0.896 155 D CB 0.496 41.298 40.800 0.004 0.000 1.028 155 D HN 0.477 nan 8.370 nan 0.000 0.509 156 E N 1.346 121.548 120.200 0.003 0.000 2.130 156 E HA -0.180 4.170 4.350 0.000 0.000 0.196 156 E C 1.526 178.128 176.600 0.003 0.000 0.998 156 E CA 1.280 57.682 56.400 0.003 0.000 0.806 156 E CB 0.147 29.848 29.700 0.002 0.000 0.738 156 E HN 0.497 nan 8.360 nan 0.000 0.459 157 T N 1.043 115.599 114.554 0.002 0.000 2.699 157 T HA -0.182 4.168 4.350 0.000 0.000 0.268 157 T C 2.100 176.801 174.700 0.002 0.000 1.036 157 T CA 1.469 63.571 62.100 0.002 0.000 1.147 157 T CB -0.324 68.546 68.868 0.002 0.000 0.862 157 T HN 0.001 nan 8.240 nan 0.000 0.446 158 V N 1.486 121.402 119.914 0.004 0.000 2.216 158 V HA -0.103 4.017 4.120 0.000 0.000 0.243 158 V C 2.928 179.024 176.094 0.004 0.000 1.044 158 V CA 2.014 64.317 62.300 0.005 0.000 0.995 158 V CB -1.635 30.192 31.823 0.007 0.000 0.633 158 V HN 0.577 nan 8.190 nan 0.000 0.446 159 G N 0.003 108.806 108.800 0.005 0.000 2.663 159 G HA2 -0.449 3.511 3.960 0.000 0.000 0.222 159 G HA3 -0.449 3.511 3.960 0.000 0.000 0.222 159 G C 1.632 176.533 174.900 0.002 0.000 1.146 159 G CA 1.803 46.906 45.100 0.004 0.000 0.764 159 G HN 0.543 nan 8.290 nan 0.000 0.608 160 K N 0.066 120.467 120.400 0.001 0.000 1.985 160 K HA 0.018 4.338 4.320 0.000 0.000 0.210 160 K C 2.636 179.235 176.600 -0.001 0.000 1.047 160 K CA 1.196 57.484 56.287 0.000 0.000 0.932 160 K CB -0.385 32.115 32.500 0.000 0.000 0.716 160 K HN 0.348 nan 8.250 nan 0.000 0.439 161 L N 1.127 122.350 121.223 -0.001 0.000 2.034 161 L HA -0.293 4.047 4.340 0.000 0.000 0.217 161 L C 2.498 179.366 176.870 -0.004 0.000 1.077 161 L CA 1.634 56.473 54.840 -0.002 0.000 0.769 161 L CB -0.418 41.641 42.059 -0.001 0.000 0.890 161 L HN 0.334 nan 8.230 nan 0.000 0.435 162 I N -0.796 119.772 120.570 -0.003 0.000 2.090 162 I HA -0.331 3.839 4.170 0.000 0.000 0.236 162 I C 2.811 178.924 176.117 -0.007 0.000 1.064 162 I CA 1.285 62.582 61.300 -0.006 0.000 1.324 162 I CB -0.663 37.335 38.000 -0.003 0.000 1.044 162 I HN 0.252 nan 8.210 nan 0.000 0.399 163 A N 0.606 123.424 122.820 -0.004 0.000 1.915 163 A HA -0.303 4.017 4.320 0.000 0.000 0.220 163 A C 2.180 179.761 177.584 -0.005 0.000 1.198 163 A CA 2.301 54.336 52.037 -0.004 0.000 0.647 163 A CB -0.889 18.110 19.000 -0.002 0.000 0.825 163 A HN 0.548 nan 8.150 nan 0.000 0.456 164 E N -0.638 119.559 120.200 -0.005 0.000 2.153 164 E HA -0.096 4.254 4.350 0.000 0.000 0.194 164 E C 2.311 178.906 176.600 -0.007 0.000 0.988 164 E CA 0.841 57.238 56.400 -0.005 0.000 0.811 164 E CB -0.272 29.425 29.700 -0.004 0.000 0.746 164 E HN 0.675 nan 8.360 nan 0.000 0.466 165 A N 1.289 124.103 122.820 -0.009 0.000 1.854 165 A HA -0.138 4.182 4.320 0.000 0.000 0.214 165 A C 2.178 179.754 177.584 -0.013 0.000 1.192 165 A CA 1.113 53.143 52.037 -0.012 0.000 0.611 165 A CB -0.404 18.587 19.000 -0.014 0.000 0.832 165 A HN 0.102 nan 8.150 nan 0.000 0.442 166 M N -0.820 118.773 119.600 -0.013 0.000 2.213 166 M HA -0.159 4.321 4.480 0.000 0.000 0.263 166 M C 1.360 177.653 176.300 -0.010 0.000 1.062 166 M CA 1.716 57.008 55.300 -0.013 0.000 1.105 166 M CB -0.580 32.012 32.600 -0.013 0.000 1.385 166 M HN 0.363 nan 8.290 nan 0.000 0.417 167 D N 0.298 120.693 120.400 -0.008 0.000 2.378 167 D HA -0.058 4.582 4.640 0.000 0.000 0.227 167 D C 1.787 178.082 176.300 -0.007 0.000 1.012 167 D CA 0.747 54.743 54.000 -0.007 0.000 0.905 167 D CB 0.308 41.105 40.800 -0.005 0.000 0.895 167 D HN 0.037 nan 8.370 nan 0.000 0.532 168 K N -0.674 119.721 120.400 -0.008 0.000 2.399 168 K HA 0.116 4.436 4.320 0.000 0.000 0.196 168 K C 0.878 177.473 176.600 -0.009 0.000 1.103 168 K CA 0.442 56.724 56.287 -0.008 0.000 0.986 168 K CB 1.535 34.030 32.500 -0.009 0.000 0.952 168 K HN 0.152 nan 8.250 nan 0.000 0.541 169 V N -3.022 116.886 119.914 -0.011 0.000 3.261 169 V HA 0.439 4.559 4.120 0.000 0.000 0.330 169 V C 0.257 176.344 176.094 -0.012 0.000 1.461 169 V CA -0.193 62.100 62.300 -0.011 0.000 1.127 169 V CB 0.096 31.910 31.823 -0.014 0.000 1.044 169 V HN 0.215 nan 8.190 nan 0.000 0.499 170 G N 2.539 111.332 108.800 -0.010 0.000 2.778 170 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 170 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 170 G C 0.251 175.143 174.900 -0.012 0.000 1.309 170 G CA -0.009 45.085 45.100 -0.010 0.000 0.904 170 G HN 0.784 nan 8.290 nan 0.000 0.593 171 K N 0.378 120.771 120.400 -0.011 0.000 2.633 171 K HA -0.025 4.295 4.320 0.000 0.000 0.193 171 K C 0.621 177.213 176.600 -0.015 0.000 1.033 171 K CA 1.374 57.653 56.287 -0.013 0.000 0.980 171 K CB 0.383 32.878 32.500 -0.009 0.000 0.800 171 K HN 0.520 nan 8.250 nan 0.000 0.493 172 E N 1.086 121.278 120.200 -0.014 0.000 2.624 172 E HA 0.124 4.474 4.350 0.000 0.000 0.210 172 E C 0.422 177.013 176.600 -0.017 0.000 0.997 172 E CA -0.097 56.295 56.400 -0.014 0.000 0.999 172 E CB 1.173 30.868 29.700 -0.009 0.000 1.040 172 E HN 0.416 nan 8.360 nan 0.000 0.469 173 G N 0.400 109.188 108.800 -0.020 0.000 2.642 173 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 173 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 173 G C -0.078 174.804 174.900 -0.031 0.000 1.345 173 G CA -0.428 44.659 45.100 -0.022 0.000 1.043 173 G HN -0.035 nan 8.290 nan 0.000 0.528 174 V N 0.043 119.939 119.914 -0.031 0.000 2.481 174 V HA 0.580 4.700 4.120 0.000 0.000 0.286 174 V C -0.121 175.948 176.094 -0.042 0.000 1.042 174 V CA -0.371 61.905 62.300 -0.040 0.000 0.928 174 V CB 0.932 32.733 31.823 -0.036 0.000 0.986 174 V HN 0.485 nan 8.190 nan 0.000 0.462 175 I N 3.077 123.614 120.570 -0.054 0.000 2.571 175 I HA 0.522 4.692 4.170 0.000 0.000 0.289 175 I C -0.398 175.687 176.117 -0.053 0.000 1.115 175 I CA -0.158 61.113 61.300 -0.050 0.000 1.045 175 I CB 2.498 40.466 38.000 -0.052 0.000 1.238 175 I HN 0.614 nan 8.210 nan 0.000 0.424 176 T N 4.545 119.075 114.554 -0.039 0.000 2.907 176 T HA 0.598 4.948 4.350 0.000 0.000 0.292 176 T C -0.504 174.183 174.700 -0.021 0.000 1.043 176 T CA -0.720 61.361 62.100 -0.033 0.000 1.003 176 T CB 2.498 71.347 68.868 -0.032 0.000 1.084 176 T HN 0.385 nan 8.240 nan 0.000 0.483 177 V N 0.093 119.999 119.914 -0.013 0.000 2.378 177 V HA 0.639 4.759 4.120 0.000 0.000 0.288 177 V C -0.176 175.916 176.094 -0.003 0.000 1.016 177 V CA -0.819 61.477 62.300 -0.005 0.000 0.840 177 V CB 0.992 32.816 31.823 0.003 0.000 0.994 177 V HN 0.864 nan 8.190 nan 0.000 0.431 178 E N 2.562 122.760 120.200 -0.004 0.000 2.961 178 E HA 0.424 4.774 4.350 0.000 0.000 0.254 178 E C -0.927 175.673 176.600 -0.000 0.000 1.192 178 E CA -0.932 55.467 56.400 -0.003 0.000 1.069 178 E CB 0.812 30.508 29.700 -0.006 0.000 1.338 178 E HN 0.763 nan 8.360 nan 0.000 0.596 179 D N -0.126 120.274 120.400 -0.000 0.000 2.229 179 D HA 0.284 4.924 4.640 0.000 0.000 0.249 179 D C -0.144 176.156 176.300 -0.000 0.000 1.027 179 D CA -0.224 53.777 54.000 0.001 0.000 0.923 179 D CB 1.501 42.302 40.800 0.002 0.000 1.174 179 D HN 0.440 nan 8.370 nan 0.000 0.443 180 G N -0.900 107.900 108.800 0.001 0.000 2.539 180 G HA2 0.285 4.245 3.960 0.000 0.000 0.258 180 G HA3 0.285 4.245 3.960 0.000 0.000 0.258 180 G C 0.845 175.744 174.900 -0.001 0.000 1.202 180 G CA -0.305 44.795 45.100 -0.000 0.000 0.851 180 G HN 0.449 nan 8.290 nan 0.000 0.556 181 T N -2.788 111.765 114.554 -0.001 0.000 3.069 181 T HA 0.468 4.818 4.350 0.000 0.000 0.252 181 T C 0.979 175.678 174.700 -0.001 0.000 1.053 181 T CA 0.525 62.624 62.100 -0.002 0.000 0.964 181 T CB 0.357 69.223 68.868 -0.003 0.000 1.005 181 T HN 2.004 nan 8.240 nan 0.000 0.532 182 G N 1.992 110.791 108.800 -0.000 0.000 2.421 182 G HA2 0.309 4.269 3.960 0.000 0.000 0.360 182 G HA3 0.309 4.269 3.960 0.000 0.000 0.360 182 G C -0.580 174.320 174.900 -0.000 0.000 1.219 182 G CA -0.616 44.484 45.100 -0.000 0.000 1.257 182 G HN 0.615 nan 8.290 nan 0.000 0.609 183 L N -0.015 121.208 121.223 0.000 0.000 0.611 183 L HA -0.183 4.157 4.340 0.000 0.000 0.356 183 L C 0.474 177.344 176.870 -0.000 0.000 1.007 183 L CA 2.309 57.149 54.840 0.000 0.000 1.222 183 L CB -0.321 41.738 42.059 0.000 0.000 0.016 183 L HN 1.790 nan 8.230 nan 0.000 0.101 184 Q N 1.515 121.315 119.800 -0.000 0.000 2.667 184 Q HA -0.126 4.215 4.340 0.000 0.000 0.210 184 Q C -0.619 175.381 176.000 -0.001 0.000 1.417 184 Q CA 1.029 56.832 55.803 -0.001 0.000 0.607 184 Q CB -0.578 28.160 28.738 -0.001 0.000 0.739 184 Q HN 0.591 nan 8.270 nan 0.000 0.315 185 D N 3.404 123.804 120.400 -0.001 0.000 2.455 185 D HA 0.039 4.679 4.640 0.000 0.000 0.241 185 D C 0.309 176.607 176.300 -0.002 0.000 1.138 185 D CA 0.758 54.757 54.000 -0.001 0.000 0.877 185 D CB 0.715 41.514 40.800 -0.001 0.000 1.187 185 D HN 0.307 nan 8.370 nan 0.000 0.451 186 E N 0.328 120.526 120.200 -0.003 0.000 2.221 186 E HA 0.598 4.948 4.350 0.000 0.000 0.268 186 E C -0.900 175.697 176.600 -0.005 0.000 0.933 186 E CA -0.999 55.399 56.400 -0.004 0.000 0.809 186 E CB 2.266 31.964 29.700 -0.004 0.000 1.190 186 E HN 0.125 nan 8.360 nan 0.000 0.406 187 L N 2.772 123.992 121.223 -0.005 0.000 2.543 187 L HA 0.409 4.749 4.340 0.000 0.000 0.265 187 L C -2.190 174.676 176.870 -0.007 0.000 0.945 187 L CA -0.262 54.574 54.840 -0.007 0.000 0.869 187 L CB 1.754 43.809 42.059 -0.006 0.000 1.294 187 L HN 0.599 nan 8.230 nan 0.000 0.405 188 D N 3.539 123.934 120.400 -0.008 0.000 2.622 188 D HA 0.454 5.094 4.640 0.000 0.000 0.255 188 D C -1.331 174.963 176.300 -0.009 0.000 1.246 188 D CA -0.420 53.575 54.000 -0.008 0.000 0.795 188 D CB 2.106 42.902 40.800 -0.007 0.000 1.369 188 D HN 0.303 nan 8.370 nan 0.000 0.425 189 V N 0.231 120.140 119.914 -0.009 0.000 2.472 189 V HA 0.599 4.719 4.120 0.000 0.000 0.290 189 V C 0.327 176.416 176.094 -0.009 0.000 1.037 189 V CA -0.665 61.630 62.300 -0.009 0.000 0.908 189 V CB 1.331 33.149 31.823 -0.008 0.000 0.985 189 V HN 0.609 nan 8.190 nan 0.000 0.454 190 V N 1.132 121.041 119.914 -0.010 0.000 2.962 190 V HA 0.650 4.770 4.120 0.000 0.000 0.313 190 V C -0.342 175.748 176.094 -0.007 0.000 1.099 190 V CA -1.010 61.285 62.300 -0.009 0.000 0.971 190 V CB 2.167 33.984 31.823 -0.011 0.000 1.028 190 V HN 0.716 nan 8.190 nan 0.000 0.430 191 E N 2.476 122.673 120.200 -0.005 0.000 2.341 191 E HA 0.465 4.815 4.350 0.000 0.000 0.256 191 E C 0.357 176.957 176.600 0.001 0.000 1.125 191 E CA 0.840 57.239 56.400 -0.001 0.000 0.939 191 E CB 0.769 30.470 29.700 0.001 0.000 0.991 191 E HN 1.098 nan 8.360 nan 0.000 0.458 192 G N 1.687 110.489 108.800 0.002 0.000 2.911 192 G HA2 0.751 4.711 3.960 0.000 0.000 0.299 192 G HA3 0.751 4.711 3.960 0.000 0.000 0.299 192 G C -0.921 173.988 174.900 0.015 0.000 1.283 192 G CA -0.553 44.550 45.100 0.004 0.000 0.805 192 G HN 0.416 nan 8.290 nan 0.000 0.548 193 M N -0.865 118.744 119.600 0.015 0.000 2.790 193 M HA 0.517 4.997 4.480 0.000 0.000 0.272 193 M C -2.463 173.836 176.300 -0.001 0.000 1.168 193 M CA -0.618 54.705 55.300 0.038 0.000 0.829 193 M CB 2.376 35.035 32.600 0.098 0.000 1.675 193 M HN 0.633 nan 8.290 nan 0.000 0.505 194 Q N 2.788 122.596 119.800 0.013 0.000 2.280 194 Q HA 0.545 4.885 4.340 0.000 0.000 0.259 194 Q C -2.255 173.742 176.000 -0.005 0.000 0.964 194 Q CA -0.517 55.221 55.803 -0.108 0.000 0.844 194 Q CB 1.844 30.520 28.738 -0.103 0.000 1.334 194 Q HN 0.584 nan 8.270 nan 0.000 0.423 195 F N -0.006 119.937 119.950 -0.012 0.000 2.579 195 F HA 0.544 5.071 4.527 0.000 0.000 0.324 195 F C 0.113 175.907 175.800 -0.010 0.000 1.058 195 F CA -1.136 56.859 58.000 -0.008 0.000 0.944 195 F CB 0.980 39.978 39.000 -0.003 0.000 1.245 195 F HN 0.286 nan 8.300 nan 0.000 0.477 196 D N 2.507 123.038 120.400 0.218 0.000 2.982 196 D HA 0.087 4.727 4.640 0.000 0.000 0.238 196 D C -0.166 176.217 176.300 0.137 0.000 1.168 196 D CA 0.355 54.423 54.000 0.114 0.000 0.947 196 D CB -0.056 40.797 40.800 0.088 0.000 1.147 196 D HN 0.245 nan 8.370 nan 0.000 0.450 197 R N -0.030 120.576 120.500 0.177 0.000 2.686 197 R HA 0.592 4.932 4.340 0.000 0.000 0.286 197 R C 0.363 176.674 176.300 0.018 0.000 0.969 197 R CA -0.720 55.477 56.100 0.161 0.000 0.898 197 R CB 2.180 32.694 30.300 0.357 0.000 1.183 197 R HN 0.103 nan 8.270 nan 0.000 0.456 198 G N 0.885 109.662 108.800 -0.037 0.000 2.667 198 G HA2 0.454 4.414 3.960 0.000 0.000 0.310 198 G HA3 0.454 4.414 3.960 0.000 0.000 0.310 198 G C -0.752 174.108 174.900 -0.067 0.000 1.259 198 G CA -0.563 44.428 45.100 -0.181 0.000 1.019 198 G HN 0.433 nan 8.290 nan 0.000 0.496 199 Y N -0.825 119.498 120.300 0.039 0.000 2.652 199 Y HA 0.270 4.820 4.550 0.000 0.000 0.344 199 Y C 1.343 177.308 175.900 0.108 0.000 1.254 199 Y CA -1.044 57.090 58.100 0.058 0.000 1.480 199 Y CB 0.187 38.719 38.460 0.120 0.000 1.345 199 Y HN 0.214 nan 8.280 nan 0.000 0.617 200 L N 1.272 122.739 121.223 0.407 0.000 2.240 200 L HA 0.054 4.394 4.340 0.000 0.000 0.211 200 L C 0.511 177.589 176.870 0.347 0.000 1.106 200 L CA 1.174 56.216 54.840 0.337 0.000 0.793 200 L CB -0.453 41.773 42.059 0.279 0.000 0.927 200 L HN 0.839 nan 8.230 nan 0.000 0.446 201 S N -3.116 112.815 115.700 0.384 0.000 2.543 201 S HA 0.482 4.952 4.470 0.000 0.000 0.274 201 S C -2.752 171.694 174.600 -0.255 0.000 1.149 201 S CA -1.201 57.043 58.200 0.073 0.000 0.866 201 S CB 2.051 65.275 63.200 0.040 0.000 1.111 201 S HN -0.286 nan 8.310 nan 0.000 0.457 202 P HA 0.201 nan 4.420 nan 0.000 0.317 202 P C 0.271 177.256 177.300 -0.525 0.000 1.427 202 P CA 0.571 63.186 63.100 -0.808 0.000 0.820 202 P CB -0.158 31.073 31.700 -0.782 0.000 1.894 203 Y N -4.534 115.590 120.300 -0.292 0.000 2.843 203 Y HA -0.313 4.237 4.550 0.000 0.000 0.492 203 Y C 1.963 177.740 175.900 -0.205 0.000 1.055 203 Y CA 1.484 59.425 58.100 -0.264 0.000 2.997 203 Y CB -3.171 35.077 38.460 -0.353 0.000 0.837 203 Y HN 0.080 nan 8.280 nan 0.000 0.553 204 F N 0.459 120.420 119.950 0.018 0.000 2.236 204 F HA -0.124 4.403 4.527 0.000 0.000 0.302 204 F C 1.499 177.301 175.800 0.003 0.000 1.073 204 F CA 0.966 58.975 58.000 0.015 0.000 1.336 204 F CB -0.754 38.251 39.000 0.007 0.000 1.040 204 F HN -0.010 nan 8.300 nan 0.000 0.507 205 I N 2.489 123.130 120.570 0.118 0.000 2.943 205 I HA -0.222 3.948 4.170 0.000 0.000 0.296 205 I C 0.754 176.918 176.117 0.077 0.000 1.220 205 I CA 0.523 61.865 61.300 0.070 0.000 1.409 205 I CB -0.121 37.870 38.000 -0.015 0.000 1.374 205 I HN 0.235 nan 8.210 nan 0.000 0.545 206 N N 4.861 123.610 118.700 0.082 0.000 2.184 206 N HA 0.071 4.811 4.740 0.000 0.000 0.206 206 N C -0.025 175.515 175.510 0.051 0.000 1.151 206 N CA -0.135 52.955 53.050 0.066 0.000 0.878 206 N CB 0.480 39.008 38.487 0.069 0.000 1.014 206 N HN 0.484 nan 8.380 nan 0.000 0.512 207 K N 1.127 121.558 120.400 0.051 0.000 2.920 207 K HA 0.244 4.564 4.320 0.000 0.000 0.175 207 K C -2.158 174.466 176.600 0.040 0.000 1.099 207 K CA -1.549 54.763 56.287 0.042 0.000 0.939 207 K CB 1.901 34.426 32.500 0.041 0.000 1.148 207 K HN -0.004 nan 8.250 nan 0.000 0.613 208 P HA -0.174 nan 4.420 nan 0.000 0.231 208 P C 0.212 177.526 177.300 0.023 0.000 1.154 208 P CA 1.097 64.213 63.100 0.026 0.000 0.762 208 P CB 0.508 32.220 31.700 0.020 0.000 0.790 209 E N -0.136 120.078 120.200 0.024 0.000 2.016 209 E HA -0.076 4.274 4.350 0.000 0.000 0.190 209 E C 2.068 178.681 176.600 0.020 0.000 0.985 209 E CA 1.708 58.120 56.400 0.019 0.000 0.802 209 E CB -0.934 28.777 29.700 0.019 0.000 0.762 209 E HN 0.198 nan 8.360 nan 0.000 0.448 210 T N -1.282 113.289 114.554 0.029 0.000 2.942 210 T HA 0.111 4.461 4.350 0.000 0.000 0.265 210 T C 1.352 176.078 174.700 0.044 0.000 1.062 210 T CA 0.911 63.031 62.100 0.032 0.000 1.139 210 T CB 0.010 68.902 68.868 0.041 0.000 0.883 210 T HN 0.421 nan 8.240 nan 0.000 0.468 211 G N 1.070 109.904 108.800 0.056 0.000 2.130 211 G HA2 0.109 4.069 3.960 0.000 0.000 0.216 211 G HA3 0.109 4.069 3.960 0.000 0.000 0.216 211 G C 0.034 175.023 174.900 0.148 0.000 0.999 211 G CA -0.055 45.094 45.100 0.081 0.000 0.686 211 G HN 0.909 nan 8.290 nan 0.000 0.515 212 A N -1.541 121.355 122.820 0.127 0.000 2.486 212 A HA 0.989 5.309 4.320 0.000 0.000 0.277 212 A C -0.274 177.392 177.584 0.136 0.000 1.282 212 A CA -0.133 52.004 52.037 0.168 0.000 0.784 212 A CB 1.618 20.683 19.000 0.109 0.000 1.350 212 A HN 1.250 nan 8.150 nan 0.000 0.454 213 V N 0.224 120.221 119.914 0.139 0.000 2.769 213 V HA 0.667 4.787 4.120 0.000 0.000 0.312 213 V C -0.300 175.831 176.094 0.062 0.000 1.058 213 V CA -0.424 61.940 62.300 0.108 0.000 0.952 213 V CB 1.629 33.528 31.823 0.127 0.000 1.019 213 V HN 0.908 nan 8.190 nan 0.000 0.445 214 E N 2.754 122.985 120.200 0.050 0.000 2.274 214 E HA 0.614 4.964 4.350 0.000 0.000 0.269 214 E C -2.015 174.600 176.600 0.024 0.000 0.891 214 E CA -0.539 55.878 56.400 0.028 0.000 0.784 214 E CB 1.688 31.403 29.700 0.025 0.000 1.225 214 E HN 0.624 nan 8.360 nan 0.000 0.412 215 L N 3.424 124.653 121.223 0.011 0.000 2.381 215 L HA 0.519 4.859 4.340 0.000 0.000 0.274 215 L C -0.428 176.436 176.870 -0.011 0.000 0.988 215 L CA -0.869 53.975 54.840 0.007 0.000 0.824 215 L CB 1.988 44.053 42.059 0.009 0.000 1.263 215 L HN 0.473 nan 8.230 nan 0.000 0.410 216 E N 1.535 121.726 120.200 -0.015 0.000 2.156 216 E HA 0.301 4.651 4.350 0.000 0.000 0.279 216 E C -0.153 176.413 176.600 -0.058 0.000 0.965 216 E CA -0.529 55.853 56.400 -0.030 0.000 0.789 216 E CB 1.553 31.241 29.700 -0.021 0.000 1.098 216 E HN 0.636 nan 8.360 nan 0.000 0.397 217 S N 1.725 117.376 115.700 -0.081 0.000 3.614 217 S HA -0.123 4.347 4.470 0.000 0.000 0.360 217 S C -2.037 172.433 174.600 -0.216 0.000 1.023 217 S CA 0.404 58.521 58.200 -0.139 0.000 1.114 217 S CB -1.325 61.797 63.200 -0.131 0.000 0.907 217 S HN 0.517 nan 8.310 nan 0.000 0.470 218 P HA 0.555 nan 4.420 nan 0.000 0.279 218 P C -0.128 177.045 177.300 -0.212 0.000 1.276 218 P CA -0.609 62.404 63.100 -0.144 0.000 0.801 218 P CB 0.543 32.226 31.700 -0.029 0.000 1.127 219 F N -0.538 119.419 119.950 0.011 0.000 2.432 219 F HA 0.478 5.005 4.527 0.000 0.000 0.329 219 F C 0.740 176.547 175.800 0.012 0.000 1.076 219 F CA -0.449 57.558 58.000 0.012 0.000 1.018 219 F CB 0.903 39.910 39.000 0.012 0.000 1.201 219 F HN 0.045 nan 8.300 nan 0.000 0.489 220 I N 3.129 123.842 120.570 0.238 0.000 2.569 220 I HA 0.391 4.561 4.170 0.000 0.000 0.296 220 I C -1.428 174.752 176.117 0.105 0.000 1.028 220 I CA -1.122 60.258 61.300 0.134 0.000 1.082 220 I CB 2.093 40.153 38.000 0.100 0.000 1.264 220 I HN 0.236 nan 8.210 nan 0.000 0.429 221 L N 6.836 128.100 121.223 0.070 0.000 2.298 221 L HA 0.525 4.865 4.340 0.000 0.000 0.284 221 L C -1.096 175.793 176.870 0.031 0.000 1.013 221 L CA -0.187 54.679 54.840 0.042 0.000 0.824 221 L CB 0.986 43.063 42.059 0.030 0.000 1.221 221 L HN 0.473 nan 8.230 nan 0.000 0.418 222 L N 6.158 127.395 121.223 0.023 0.000 2.301 222 L HA 0.794 5.134 4.340 0.000 0.000 0.278 222 L C -0.277 176.594 176.870 0.003 0.000 1.022 222 L CA -0.421 54.425 54.840 0.010 0.000 0.854 222 L CB 1.162 43.227 42.059 0.009 0.000 1.226 222 L HN 0.780 nan 8.230 nan 0.000 0.429 223 A N 1.822 124.643 122.820 0.001 0.000 2.381 223 A HA 0.446 4.766 4.320 0.000 0.000 0.299 223 A C -1.061 176.522 177.584 -0.002 0.000 1.049 223 A CA -0.584 51.453 52.037 0.000 0.000 0.715 223 A CB 1.467 20.470 19.000 0.005 0.000 1.222 223 A HN 0.637 nan 8.150 nan 0.000 0.428 224 D N 2.509 122.906 120.400 -0.004 0.000 2.422 224 D HA 0.488 5.128 4.640 0.000 0.000 0.227 224 D C -0.052 176.250 176.300 0.003 0.000 1.190 224 D CA 0.407 54.405 54.000 -0.004 0.000 0.905 224 D CB -0.286 40.510 40.800 -0.008 0.000 1.034 224 D HN 0.703 nan 8.370 nan 0.000 0.507 225 K N 0.722 121.126 120.400 0.008 0.000 3.663 225 K HA 0.130 4.450 4.320 0.000 0.000 0.413 225 K C -1.406 175.204 176.600 0.018 0.000 1.089 225 K CA -1.132 55.163 56.287 0.013 0.000 0.860 225 K CB 0.242 32.749 32.500 0.011 0.000 1.492 225 K HN 0.024 nan 8.250 nan 0.000 0.517 226 K N 0.848 121.260 120.400 0.020 0.000 2.098 226 K HA 0.516 4.836 4.320 0.000 0.000 0.261 226 K C -0.505 176.110 176.600 0.025 0.000 0.987 226 K CA -0.636 55.666 56.287 0.025 0.000 0.916 226 K CB 0.894 33.410 32.500 0.026 0.000 1.039 226 K HN 0.377 nan 8.250 nan 0.000 0.455 227 I N 1.667 122.255 120.570 0.030 0.000 2.439 227 I HA 0.100 4.270 4.170 0.000 0.000 0.283 227 I C 0.155 176.293 176.117 0.035 0.000 1.023 227 I CA -0.108 61.211 61.300 0.030 0.000 1.100 227 I CB 1.908 39.928 38.000 0.033 0.000 1.238 227 I HN 0.624 nan 8.210 nan 0.000 0.445 228 S N 2.826 118.543 115.700 0.029 0.000 2.807 228 S HA 0.172 4.642 4.470 0.000 0.000 0.247 228 S C 0.721 175.337 174.600 0.026 0.000 1.078 228 S CA -0.123 58.094 58.200 0.029 0.000 0.867 228 S CB 0.286 63.501 63.200 0.025 0.000 0.797 228 S HN 0.574 nan 8.310 nan 0.000 0.515 229 N N 2.902 121.615 118.700 0.021 0.000 2.399 229 N HA 0.188 4.928 4.740 0.000 0.000 0.259 229 N C 0.674 176.196 175.510 0.019 0.000 1.160 229 N CA 0.021 53.082 53.050 0.018 0.000 0.946 229 N CB 0.850 39.345 38.487 0.014 0.000 1.156 229 N HN 0.334 nan 8.380 nan 0.000 0.489 230 I N 3.210 123.793 120.570 0.021 0.000 2.423 230 I HA -0.295 3.875 4.170 0.000 0.000 0.254 230 I C 1.903 178.029 176.117 0.016 0.000 1.151 230 I CA 1.180 62.493 61.300 0.022 0.000 1.421 230 I CB 0.205 38.219 38.000 0.022 0.000 1.079 230 I HN 0.427 nan 8.210 nan 0.000 0.431 231 R N 0.820 121.328 120.500 0.012 0.000 2.119 231 R HA -0.240 4.100 4.340 0.000 0.000 0.246 231 R C 1.943 178.247 176.300 0.007 0.000 1.146 231 R CA 2.148 58.252 56.100 0.008 0.000 0.962 231 R CB -0.466 29.838 30.300 0.007 0.000 0.863 231 R HN 0.573 nan 8.270 nan 0.000 0.442 232 E N -0.181 120.024 120.200 0.008 0.000 2.265 232 E HA -0.171 4.179 4.350 0.000 0.000 0.196 232 E C 1.910 178.513 176.600 0.005 0.000 0.996 232 E CA 0.850 57.254 56.400 0.006 0.000 0.832 232 E CB 0.027 29.732 29.700 0.009 0.000 0.756 232 E HN 0.268 nan 8.360 nan 0.000 0.491 233 M N 0.224 119.828 119.600 0.008 0.000 2.115 233 M HA -0.054 4.426 4.480 0.000 0.000 0.261 233 M C 2.406 178.706 176.300 0.000 0.000 1.079 233 M CA 1.103 56.408 55.300 0.007 0.000 1.143 233 M CB -1.049 31.561 32.600 0.017 0.000 1.332 233 M HN 0.141 nan 8.290 nan 0.000 0.421 234 L N 0.599 121.823 121.223 0.002 0.000 2.143 234 L HA -0.284 4.056 4.340 0.000 0.000 0.231 234 L C -0.439 176.425 176.870 -0.010 0.000 1.106 234 L CA 2.075 56.914 54.840 -0.002 0.000 0.827 234 L CB -2.857 39.202 42.059 0.000 0.000 0.915 234 L HN 0.220 nan 8.230 nan 0.000 0.448 235 P HA -0.110 nan 4.420 nan 0.000 0.226 235 P C 1.376 178.656 177.300 -0.032 0.000 1.146 235 P CA 1.371 64.460 63.100 -0.019 0.000 0.773 235 P CB 0.203 31.893 31.700 -0.016 0.000 0.772 236 V N -1.342 118.552 119.914 -0.033 0.000 3.371 236 V HA 0.071 4.191 4.120 0.000 0.000 0.246 236 V C 2.448 178.511 176.094 -0.052 0.000 1.303 236 V CA 0.236 62.504 62.300 -0.054 0.000 1.156 236 V CB -0.493 31.300 31.823 -0.049 0.000 0.929 236 V HN -0.042 nan 8.190 nan 0.000 0.459 237 L N 0.265 121.474 121.223 -0.024 0.000 2.362 237 L HA -0.066 4.274 4.340 0.000 0.000 0.219 237 L C 2.229 179.093 176.870 -0.011 0.000 1.134 237 L CA 1.467 56.302 54.840 -0.009 0.000 0.807 237 L CB -0.177 41.887 42.059 0.009 0.000 0.927 237 L HN 0.466 nan 8.230 nan 0.000 0.447 238 E N -0.461 119.726 120.200 -0.021 0.000 2.251 238 E HA 0.038 4.388 4.350 0.000 0.000 0.194 238 E C 2.127 178.708 176.600 -0.032 0.000 0.964 238 E CA 0.620 57.009 56.400 -0.017 0.000 0.868 238 E CB 0.143 29.835 29.700 -0.013 0.000 0.828 238 E HN 0.388 nan 8.360 nan 0.000 0.481 239 A N 0.959 123.745 122.820 -0.057 0.000 2.168 239 A HA -0.020 4.300 4.320 0.000 0.000 0.215 239 A C 1.988 179.498 177.584 -0.124 0.000 1.152 239 A CA 0.651 52.636 52.037 -0.086 0.000 0.716 239 A CB 0.092 19.027 19.000 -0.109 0.000 0.794 239 A HN 0.078 nan 8.150 nan 0.000 0.465 240 V N -1.254 118.598 119.914 -0.103 0.000 3.621 240 V HA 0.140 4.260 4.120 0.000 0.000 0.285 240 V C 2.327 178.430 176.094 0.016 0.000 1.346 240 V CA 0.832 63.081 62.300 -0.086 0.000 1.104 240 V CB 0.027 31.803 31.823 -0.079 0.000 0.913 240 V HN 0.532 nan 8.190 nan 0.000 0.432 241 A N -0.259 122.566 122.820 0.009 0.000 1.975 241 A HA 0.078 4.398 4.320 0.000 0.000 0.215 241 A C 1.446 179.051 177.584 0.036 0.000 1.170 241 A CA 0.721 52.775 52.037 0.028 0.000 0.656 241 A CB 0.018 19.028 19.000 0.016 0.000 0.821 241 A HN 0.454 nan 8.150 nan 0.000 0.449 242 K N -2.145 118.270 120.400 0.024 0.000 2.118 242 K HA 0.429 4.749 4.320 0.000 0.000 0.240 242 K C 1.066 177.709 176.600 0.072 0.000 1.035 242 K CA 0.306 56.613 56.287 0.034 0.000 0.899 242 K CB 0.311 32.820 32.500 0.015 0.000 1.085 242 K HN 0.606 nan 8.250 nan 0.000 0.498 243 A N 0.307 123.175 122.820 0.081 0.000 4.115 243 A HA -0.239 4.081 4.320 0.000 0.000 0.268 243 A C 1.202 178.860 177.584 0.124 0.000 0.917 243 A CA 1.787 53.901 52.037 0.127 0.000 1.090 243 A CB -2.443 16.695 19.000 0.230 0.000 1.067 243 A HN 1.392 nan 8.150 nan 0.000 0.828 244 G N -1.219 107.644 108.800 0.104 0.000 2.321 244 G HA2 -0.311 3.649 3.960 0.000 0.000 0.287 244 G HA3 -0.311 3.649 3.960 0.000 0.000 0.287 244 G C -0.020 174.937 174.900 0.095 0.000 1.018 244 G CA 1.518 46.669 45.100 0.085 0.000 0.855 244 G HN 1.168 nan 8.290 nan 0.000 0.507 245 K N 0.706 121.201 120.400 0.159 0.000 2.207 245 K HA 0.519 4.839 4.320 0.000 0.000 0.255 245 K C -2.011 174.694 176.600 0.176 0.000 0.941 245 K CA -2.003 54.360 56.287 0.128 0.000 0.825 245 K CB 2.372 34.900 32.500 0.046 0.000 1.119 245 K HN 0.067 nan 8.250 nan 0.000 0.430 246 P HA 0.118 nan 4.420 nan 0.000 0.274 246 P C -1.119 176.275 177.300 0.157 0.000 1.260 246 P CA -0.521 62.646 63.100 0.111 0.000 0.793 246 P CB 0.640 32.381 31.700 0.068 0.000 1.048 247 L N 0.231 121.529 121.223 0.126 0.000 2.401 247 L HA 0.569 4.909 4.340 0.000 0.000 0.266 247 L C -1.430 175.480 176.870 0.067 0.000 0.991 247 L CA -1.045 53.874 54.840 0.132 0.000 0.818 247 L CB 1.702 43.832 42.059 0.119 0.000 1.321 247 L HN 0.177 nan 8.230 nan 0.000 0.413 248 L N 5.055 126.318 121.223 0.067 0.000 2.329 248 L HA 0.669 5.009 4.340 0.000 0.000 0.279 248 L C -1.230 175.657 176.870 0.028 0.000 1.014 248 L CA -0.235 54.619 54.840 0.023 0.000 0.814 248 L CB 1.459 43.538 42.059 0.034 0.000 1.257 248 L HN 0.431 nan 8.230 nan 0.000 0.424 249 I N 6.764 127.331 120.570 -0.004 0.000 2.362 249 I HA 0.385 4.555 4.170 0.000 0.000 0.289 249 I C -0.408 175.724 176.117 0.024 0.000 0.994 249 I CA -0.291 61.016 61.300 0.012 0.000 1.158 249 I CB 1.251 39.253 38.000 0.004 0.000 1.315 249 I HN 0.533 nan 8.210 nan 0.000 0.451 250 I N 5.698 126.287 120.570 0.033 0.000 2.439 250 I HA 0.684 4.854 4.170 0.000 0.000 0.283 250 I C -0.034 176.087 176.117 0.007 0.000 1.023 250 I CA -0.245 61.072 61.300 0.028 0.000 1.100 250 I CB 1.797 39.813 38.000 0.028 0.000 1.238 250 I HN 0.711 nan 8.210 nan 0.000 0.445 251 A N 4.334 127.159 122.820 0.008 0.000 2.588 251 A HA 0.423 4.743 4.320 0.000 0.000 0.290 251 A C 0.609 178.199 177.584 0.009 0.000 1.136 251 A CA -0.539 51.501 52.037 0.006 0.000 0.681 251 A CB 1.391 20.401 19.000 0.016 0.000 1.282 251 A HN 0.712 nan 8.150 nan 0.000 0.421 252 E N -0.584 119.623 120.200 0.011 0.000 2.147 252 E HA -0.147 4.203 4.350 0.000 0.000 0.199 252 E C 0.107 176.725 176.600 0.030 0.000 1.005 252 E CA 2.106 58.518 56.400 0.019 0.000 0.810 252 E CB 0.072 29.786 29.700 0.023 0.000 0.736 252 E HN 0.636 nan 8.360 nan 0.000 0.460 253 D N -3.092 117.328 120.400 0.033 0.000 2.940 253 D HA 0.108 4.748 4.640 0.000 0.000 0.304 253 D C -2.081 174.248 176.300 0.048 0.000 1.255 253 D CA -0.370 53.657 54.000 0.044 0.000 0.734 253 D CB 1.004 41.830 40.800 0.043 0.000 1.261 253 D HN -0.135 nan 8.370 nan 0.000 0.436 254 V N 1.533 121.483 119.914 0.061 0.000 2.567 254 V HA 0.425 4.545 4.120 0.000 0.000 0.298 254 V C -0.554 175.583 176.094 0.071 0.000 1.047 254 V CA -0.684 61.656 62.300 0.067 0.000 0.880 254 V CB 1.598 33.472 31.823 0.085 0.000 1.009 254 V HN 0.442 nan 8.190 nan 0.000 0.429 255 E N 2.412 122.647 120.200 0.057 0.000 2.250 255 E HA 0.461 4.811 4.350 0.000 0.000 0.269 255 E C 1.418 178.048 176.600 0.050 0.000 1.018 255 E CA -0.132 56.299 56.400 0.052 0.000 0.873 255 E CB 1.649 31.373 29.700 0.040 0.000 1.134 255 E HN 0.778 nan 8.360 nan 0.000 0.403 256 G N 1.715 110.542 108.800 0.046 0.000 3.437 256 G HA2 -0.420 3.540 3.960 0.000 0.000 0.238 256 G HA3 -0.420 3.540 3.960 0.000 0.000 0.238 256 G C 1.221 176.142 174.900 0.035 0.000 1.054 256 G CA 1.659 46.783 45.100 0.040 0.000 0.704 256 G HN 0.544 nan 8.290 nan 0.000 0.713 257 E N 0.720 120.940 120.200 0.033 0.000 2.002 257 E HA 0.132 4.482 4.350 0.000 0.000 0.196 257 E C 2.940 179.561 176.600 0.035 0.000 0.974 257 E CA 0.961 57.378 56.400 0.029 0.000 0.853 257 E CB -0.854 28.861 29.700 0.025 0.000 0.808 257 E HN 0.331 nan 8.360 nan 0.000 0.492 258 A N 1.007 123.851 122.820 0.041 0.000 2.234 258 A HA -0.143 4.177 4.320 0.000 0.000 0.216 258 A C 2.074 179.701 177.584 0.072 0.000 1.167 258 A CA 1.140 53.207 52.037 0.049 0.000 0.698 258 A CB -0.464 18.564 19.000 0.048 0.000 0.779 258 A HN 0.327 nan 8.150 nan 0.000 0.475 259 L N -0.602 120.667 121.223 0.076 0.000 2.056 259 L HA 0.206 4.546 4.340 0.000 0.000 0.202 259 L C 2.512 179.428 176.870 0.078 0.000 1.086 259 L CA 2.113 57.018 54.840 0.108 0.000 0.758 259 L CB -0.999 41.123 42.059 0.105 0.000 0.912 259 L HN 0.224 nan 8.230 nan 0.000 0.446 260 A N -1.669 121.178 122.820 0.044 0.000 2.234 260 A HA -0.128 4.192 4.320 0.000 0.000 0.216 260 A C 2.056 179.637 177.584 -0.004 0.000 1.167 260 A CA 1.872 53.915 52.037 0.009 0.000 0.698 260 A CB -1.063 17.941 19.000 0.005 0.000 0.779 260 A HN 0.597 nan 8.150 nan 0.000 0.475 261 T N -0.080 114.486 114.554 0.021 0.000 2.814 261 T HA 0.052 4.402 4.350 0.000 0.000 0.254 261 T C 1.754 176.470 174.700 0.027 0.000 1.037 261 T CA 1.178 63.289 62.100 0.018 0.000 1.143 261 T CB -0.239 68.647 68.868 0.030 0.000 0.866 261 T HN 0.412 nan 8.240 nan 0.000 0.431 262 L N 1.094 122.359 121.223 0.070 0.000 2.156 262 L HA 0.006 4.346 4.340 0.000 0.000 0.208 262 L C 2.528 179.434 176.870 0.060 0.000 1.095 262 L CA 0.582 55.492 54.840 0.116 0.000 0.770 262 L CB -0.715 41.478 42.059 0.224 0.000 0.914 262 L HN 0.112 nan 8.230 nan 0.000 0.439 263 V N -0.423 119.467 119.914 -0.040 0.000 2.688 263 V HA -0.209 3.911 4.120 0.000 0.000 0.256 263 V C 2.139 178.108 176.094 -0.209 0.000 1.084 263 V CA 1.305 63.456 62.300 -0.248 0.000 1.103 263 V CB -0.170 31.527 31.823 -0.211 0.000 0.688 263 V HN 0.267 nan 8.190 nan 0.000 0.480 264 V N -1.007 118.837 119.914 -0.118 0.000 3.048 264 V HA -0.012 4.108 4.120 0.000 0.000 0.241 264 V C 1.911 177.968 176.094 -0.061 0.000 1.129 264 V CA 1.102 63.334 62.300 -0.113 0.000 1.128 264 V CB -0.475 31.293 31.823 -0.092 0.000 0.849 264 V HN 0.497 nan 8.190 nan 0.000 0.475 265 N N 0.974 119.661 118.700 -0.020 0.000 2.084 265 N HA -0.169 4.571 4.740 0.000 0.000 0.190 265 N C 1.780 177.300 175.510 0.017 0.000 1.030 265 N CA 1.899 54.952 53.050 0.004 0.000 0.849 265 N CB -0.040 38.463 38.487 0.026 0.000 1.012 265 N HN 0.588 nan 8.380 nan 0.000 0.423 266 T N -1.663 112.915 114.554 0.040 0.000 3.194 266 T HA 0.070 4.420 4.350 0.000 0.000 0.251 266 T C 1.407 176.122 174.700 0.027 0.000 1.132 266 T CA 0.127 62.265 62.100 0.063 0.000 1.028 266 T CB 0.105 69.058 68.868 0.141 0.000 0.976 266 T HN 0.031 nan 8.240 nan 0.000 0.535 267 M N 0.654 120.241 119.600 -0.023 0.000 2.466 267 M HA 0.392 4.872 4.480 0.000 0.000 0.265 267 M C 2.151 178.427 176.300 -0.039 0.000 1.122 267 M CA 1.044 56.309 55.300 -0.058 0.000 1.157 267 M CB 0.109 32.630 32.600 -0.131 0.000 1.352 267 M HN 0.062 nan 8.290 nan 0.000 0.464 268 R N -0.562 119.921 120.500 -0.029 0.000 2.276 268 R HA 0.298 4.638 4.340 0.000 0.000 0.196 268 R C 0.878 177.176 176.300 -0.004 0.000 0.961 268 R CA 0.711 56.799 56.100 -0.020 0.000 1.024 268 R CB 0.102 30.390 30.300 -0.020 0.000 0.940 268 R HN 0.596 nan 8.270 nan 0.000 0.480 269 G N 1.122 109.926 108.800 0.007 0.000 2.148 269 G HA2 -0.212 3.748 3.960 0.000 0.000 0.203 269 G HA3 -0.212 3.748 3.960 0.000 0.000 0.203 269 G C 0.116 175.030 174.900 0.023 0.000 0.993 269 G CA -0.539 44.572 45.100 0.018 0.000 0.661 269 G HN 0.206 nan 8.290 nan 0.000 0.518 270 I N 1.924 122.508 120.570 0.022 0.000 2.256 270 I HA 0.383 4.553 4.170 0.000 0.000 0.294 270 I C 0.826 176.967 176.117 0.039 0.000 1.127 270 I CA -0.767 60.548 61.300 0.025 0.000 1.247 270 I CB 0.617 38.627 38.000 0.017 0.000 1.460 270 I HN 0.098 nan 8.210 nan 0.000 0.511 271 V N 4.692 124.634 119.914 0.046 0.000 3.814 271 V HA -0.242 3.878 4.120 0.000 0.000 0.480 271 V C 0.193 176.333 176.094 0.076 0.000 0.682 271 V CA 0.432 62.768 62.300 0.060 0.000 1.959 271 V CB -1.507 30.350 31.823 0.056 0.000 2.372 271 V HN 0.757 nan 8.190 nan 0.000 0.501 272 K N 3.966 124.415 120.400 0.082 0.000 2.368 272 K HA 0.692 5.012 4.320 0.000 0.000 0.282 272 K C -0.164 176.505 176.600 0.114 0.000 1.035 272 K CA -0.119 56.231 56.287 0.105 0.000 0.973 272 K CB 1.329 33.886 32.500 0.094 0.000 0.957 272 K HN 0.528 nan 8.250 nan 0.000 0.474 273 V N 0.608 120.614 119.914 0.153 0.000 3.159 273 V HA 0.868 4.988 4.120 0.000 0.000 0.308 273 V C -1.163 174.956 176.094 0.042 0.000 1.190 273 V CA -1.060 61.303 62.300 0.105 0.000 1.037 273 V CB 2.251 34.139 31.823 0.109 0.000 1.060 273 V HN 0.822 nan 8.190 nan 0.000 0.437 274 A N 1.275 123.964 122.820 -0.217 0.000 2.594 274 A HA 1.037 5.357 4.320 0.000 0.000 0.295 274 A C -0.915 176.372 177.584 -0.495 0.000 1.071 274 A CA -0.044 51.509 52.037 -0.806 0.000 0.685 274 A CB 1.952 20.602 19.000 -0.584 0.000 1.285 274 A HN 1.957 nan 8.150 nan 0.000 0.405 275 A N 0.188 122.656 122.820 -0.586 0.000 2.498 275 A HA 0.932 5.252 4.320 0.000 0.000 0.298 275 A C -0.658 176.877 177.584 -0.081 0.000 1.075 275 A CA -0.095 51.829 52.037 -0.188 0.000 0.714 275 A CB 1.571 20.535 19.000 -0.060 0.000 1.299 275 A HN 2.364 nan 8.150 nan 0.000 0.407 276 V N -1.387 118.538 119.914 0.018 0.000 3.048 276 V HA 0.555 4.675 4.120 0.000 0.000 0.303 276 V C -0.602 175.547 176.094 0.091 0.000 1.214 276 V CA -1.337 61.013 62.300 0.083 0.000 0.984 276 V CB 1.327 33.229 31.823 0.131 0.000 1.054 276 V HN 0.910 nan 8.190 nan 0.000 0.430 277 K N 2.197 122.651 120.400 0.090 0.000 2.469 277 K HA 0.503 4.823 4.320 0.000 0.000 0.274 277 K C 0.798 177.414 176.600 0.026 0.000 0.983 277 K CA 0.524 56.847 56.287 0.060 0.000 0.974 277 K CB 0.763 33.301 32.500 0.063 0.000 0.913 277 K HN 1.147 nan 8.250 nan 0.000 0.493 278 A N 4.275 127.080 122.820 -0.026 0.000 2.364 278 A HA 0.176 4.496 4.320 0.000 0.000 0.258 278 A C -2.020 175.460 177.584 -0.172 0.000 1.131 278 A CA -0.737 51.222 52.037 -0.130 0.000 0.800 278 A CB -0.495 18.448 19.000 -0.094 0.000 1.086 278 A HN 0.546 nan 8.150 nan 0.000 0.508 279 P HA 0.403 nan 4.420 nan 0.000 0.284 279 P C 0.698 177.961 177.300 -0.061 0.000 1.253 279 P CA 1.098 64.056 63.100 -0.236 0.000 0.800 279 P CB 0.870 32.330 31.700 -0.400 0.000 0.961 280 G N 2.813 111.638 108.800 0.042 0.000 2.581 280 G HA2 -0.170 3.790 3.960 0.000 0.000 0.291 280 G HA3 -0.170 3.790 3.960 0.000 0.000 0.291 280 G C -0.501 174.557 174.900 0.264 0.000 1.277 280 G CA 0.752 45.945 45.100 0.155 0.000 0.959 280 G HN 0.773 nan 8.290 nan 0.000 0.554 281 F N -3.454 116.495 119.950 -0.003 0.000 2.831 281 F HA 0.725 5.252 4.527 0.000 0.000 0.318 281 F C 0.930 176.736 175.800 0.010 0.000 1.174 281 F CA 0.386 58.388 58.000 0.002 0.000 0.918 281 F CB 0.697 39.705 39.000 0.013 0.000 1.364 281 F HN 2.447 nan 8.300 nan 0.000 0.475 282 G N 0.971 109.780 108.800 0.015 0.000 2.527 282 G HA2 -0.255 3.705 3.960 0.000 0.000 0.268 282 G HA3 -0.255 3.705 3.960 0.000 0.000 0.268 282 G C 0.153 174.995 174.900 -0.096 0.000 1.175 282 G CA 0.504 45.545 45.100 -0.098 0.000 0.962 282 G HN 0.913 nan 8.290 nan 0.000 0.560 283 D N 0.964 121.290 120.400 -0.124 0.000 2.249 283 D HA -0.011 4.629 4.640 0.000 0.000 0.205 283 D C 2.532 178.773 176.300 -0.098 0.000 0.962 283 D CA 1.169 55.120 54.000 -0.082 0.000 0.860 283 D CB -0.012 40.751 40.800 -0.061 0.000 0.955 283 D HN 0.633 nan 8.370 nan 0.000 0.505 284 R N 1.124 121.535 120.500 -0.150 0.000 2.276 284 R HA 0.068 4.408 4.340 0.000 0.000 0.203 284 R C 2.088 178.316 176.300 -0.120 0.000 1.017 284 R CA 0.344 56.362 56.100 -0.136 0.000 1.010 284 R CB -0.227 29.972 30.300 -0.169 0.000 0.900 284 R HN 0.002 nan 8.270 nan 0.000 0.469 285 R N 2.111 122.542 120.500 -0.115 0.000 2.066 285 R HA -0.059 4.281 4.340 0.000 0.000 0.232 285 R C 1.232 177.490 176.300 -0.069 0.000 1.131 285 R CA 1.527 57.580 56.100 -0.078 0.000 0.955 285 R CB -0.049 30.232 30.300 -0.031 0.000 0.851 285 R HN 0.221 nan 8.270 nan 0.000 0.432 286 K N -0.096 120.271 120.400 -0.056 0.000 2.442 286 K HA -0.024 4.296 4.320 0.000 0.000 0.198 286 K C 1.677 178.248 176.600 -0.048 0.000 1.042 286 K CA 0.906 57.166 56.287 -0.044 0.000 0.958 286 K CB 0.178 32.659 32.500 -0.032 0.000 0.766 286 K HN 0.273 nan 8.250 nan 0.000 0.474 287 A N 0.865 123.649 122.820 -0.059 0.000 1.909 287 A HA 0.069 4.389 4.320 0.000 0.000 0.209 287 A C 2.036 179.583 177.584 -0.062 0.000 1.247 287 A CA 0.226 52.230 52.037 -0.055 0.000 0.660 287 A CB -0.196 18.770 19.000 -0.056 0.000 0.910 287 A HN 0.048 nan 8.150 nan 0.000 0.465 288 M N -0.350 119.204 119.600 -0.078 0.000 2.082 288 M HA -0.177 4.303 4.480 0.000 0.000 0.258 288 M C 2.249 178.488 176.300 -0.100 0.000 1.069 288 M CA 1.830 57.077 55.300 -0.089 0.000 1.102 288 M CB -0.483 32.049 32.600 -0.113 0.000 1.336 288 M HN 0.535 nan 8.290 nan 0.000 0.404 289 L N 0.196 121.353 121.223 -0.110 0.000 2.127 289 L HA -0.281 4.059 4.340 0.000 0.000 0.211 289 L C 2.485 179.317 176.870 -0.064 0.000 1.089 289 L CA 1.566 56.342 54.840 -0.107 0.000 0.757 289 L CB -0.261 41.743 42.059 -0.091 0.000 0.899 289 L HN 0.316 nan 8.230 nan 0.000 0.434 290 Q N 0.053 119.824 119.800 -0.049 0.000 2.167 290 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 290 Q C 1.669 177.655 176.000 -0.023 0.000 0.970 290 Q CA 2.007 57.792 55.803 -0.031 0.000 0.855 290 Q CB -0.179 28.542 28.738 -0.028 0.000 0.911 290 Q HN 0.543 nan 8.270 nan 0.000 0.438 291 D N 0.165 120.548 120.400 -0.029 0.000 2.084 291 D HA -0.159 4.481 4.640 0.000 0.000 0.194 291 D C 1.898 178.196 176.300 -0.003 0.000 0.990 291 D CA 1.410 55.401 54.000 -0.015 0.000 0.826 291 D CB -0.284 40.506 40.800 -0.017 0.000 0.971 291 D HN 0.359 nan 8.370 nan 0.000 0.453 292 I N 1.342 121.907 120.570 -0.009 0.000 2.236 292 I HA -0.320 3.850 4.170 0.000 0.000 0.249 292 I C 2.444 178.574 176.117 0.020 0.000 1.102 292 I CA 1.069 62.379 61.300 0.016 0.000 1.365 292 I CB -0.212 37.787 38.000 -0.001 0.000 1.051 292 I HN -0.057 nan 8.210 nan 0.000 0.420 293 A N 0.465 123.289 122.820 0.007 0.000 1.841 293 A HA -0.187 4.133 4.320 0.000 0.000 0.214 293 A C 2.378 179.972 177.584 0.015 0.000 1.195 293 A CA 2.369 54.413 52.037 0.013 0.000 0.611 293 A CB -1.121 17.881 19.000 0.004 0.000 0.835 293 A HN 0.367 nan 8.150 nan 0.000 0.443 294 T N 0.741 115.300 114.554 0.009 0.000 2.720 294 T HA -0.140 4.210 4.350 0.000 0.000 0.268 294 T C 1.828 176.536 174.700 0.013 0.000 1.037 294 T CA 1.307 63.413 62.100 0.009 0.000 1.144 294 T CB -0.365 68.505 68.868 0.004 0.000 0.864 294 T HN 0.296 nan 8.240 nan 0.000 0.444 295 L N 2.149 123.382 121.223 0.016 0.000 2.131 295 L HA -0.055 4.285 4.340 0.000 0.000 0.210 295 L C 1.832 178.716 176.870 0.024 0.000 1.092 295 L CA 2.171 57.023 54.840 0.020 0.000 0.759 295 L CB -1.237 40.839 42.059 0.029 0.000 0.903 295 L HN 0.464 nan 8.230 nan 0.000 0.435 296 T N -3.804 110.767 114.554 0.029 0.000 3.266 296 T HA 0.367 4.717 4.350 0.000 0.000 0.278 296 T C 1.030 175.752 174.700 0.036 0.000 1.010 296 T CA 0.124 62.244 62.100 0.033 0.000 0.909 296 T CB -0.316 68.578 68.868 0.044 0.000 1.122 296 T HN 0.515 nan 8.240 nan 0.000 0.536 297 G N 0.209 109.026 108.800 0.030 0.000 2.386 297 G HA2 0.138 4.098 3.960 0.000 0.000 0.295 297 G HA3 0.138 4.098 3.960 0.000 0.000 0.295 297 G C 0.385 175.310 174.900 0.042 0.000 0.979 297 G CA 0.012 45.131 45.100 0.032 0.000 1.193 297 G HN 1.142 nan 8.290 nan 0.000 0.508 298 G N -1.549 107.273 108.800 0.037 0.000 3.135 298 G HA2 0.923 4.883 3.960 0.000 0.000 0.278 298 G HA3 0.923 4.883 3.960 0.000 0.000 0.278 298 G C -0.664 174.250 174.900 0.023 0.000 1.302 298 G CA 0.297 45.420 45.100 0.038 0.000 0.880 298 G HN 0.833 nan 8.290 nan 0.000 0.574 299 T N -0.456 114.109 114.554 0.019 0.000 2.916 299 T HA 0.521 4.871 4.350 0.000 0.000 0.305 299 T C -0.621 174.083 174.700 0.005 0.000 1.119 299 T CA -0.368 61.737 62.100 0.009 0.000 1.008 299 T CB 1.961 70.832 68.868 0.006 0.000 1.129 299 T HN 0.424 nan 8.240 nan 0.000 0.480 300 V N 2.844 122.758 119.914 -0.000 0.000 2.583 300 V HA 0.385 4.505 4.120 0.000 0.000 0.287 300 V C 0.020 176.112 176.094 -0.004 0.000 1.051 300 V CA -0.439 61.859 62.300 -0.004 0.000 1.010 300 V CB 0.680 32.497 31.823 -0.010 0.000 0.988 300 V HN 0.724 nan 8.190 nan 0.000 0.478 301 I N 5.022 125.590 120.570 -0.003 0.000 2.412 301 I HA 0.324 4.494 4.170 0.000 0.000 0.279 301 I C 0.314 176.429 176.117 -0.002 0.000 1.063 301 I CA 0.064 61.363 61.300 -0.003 0.000 1.193 301 I CB 0.894 38.893 38.000 -0.001 0.000 1.370 301 I HN 0.727 nan 8.210 nan 0.000 0.479 302 S N 2.696 118.394 115.700 -0.003 0.000 2.664 302 S HA 0.455 4.925 4.470 0.000 0.000 0.304 302 S C 0.460 175.060 174.600 -0.001 0.000 1.099 302 S CA -0.826 57.373 58.200 -0.002 0.000 1.003 302 S CB 2.142 65.339 63.200 -0.004 0.000 1.092 302 S HN 0.551 nan 8.310 nan 0.000 0.525 303 E N 0.305 120.505 120.200 0.001 0.000 2.442 303 E HA -0.012 4.338 4.350 0.000 0.000 0.195 303 E C 1.063 177.664 176.600 0.001 0.000 1.030 303 E CA 0.297 56.698 56.400 0.002 0.000 0.869 303 E CB -0.021 29.681 29.700 0.004 0.000 0.857 303 E HN 0.744 nan 8.360 nan 0.000 0.505 304 E N 0.462 120.662 120.200 0.000 0.000 2.338 304 E HA -0.090 4.260 4.350 0.000 0.000 0.197 304 E C 1.417 178.016 176.600 -0.001 0.000 1.007 304 E CA 0.689 57.089 56.400 -0.000 0.000 0.849 304 E CB 0.155 29.854 29.700 -0.001 0.000 0.774 304 E HN 0.342 nan 8.360 nan 0.000 0.506 305 I N -0.946 119.623 120.570 -0.001 0.000 4.154 305 I HA 0.192 4.362 4.170 0.000 0.000 0.334 305 I C 0.876 176.992 176.117 -0.001 0.000 1.371 305 I CA 0.027 61.326 61.300 -0.002 0.000 1.110 305 I CB 1.009 39.007 38.000 -0.002 0.000 1.085 305 I HN 0.094 nan 8.210 nan 0.000 0.398 306 G N 2.173 110.972 108.800 -0.001 0.000 2.165 306 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 306 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 306 G C -0.019 174.880 174.900 -0.001 0.000 1.035 306 G CA -0.339 44.760 45.100 -0.000 0.000 0.744 306 G HN 0.237 nan 8.290 nan 0.000 0.501 307 M N 0.279 119.878 119.600 -0.001 0.000 2.300 307 M HA 0.520 5.000 4.480 0.000 0.000 0.348 307 M C 0.212 176.511 176.300 -0.001 0.000 1.151 307 M CA -0.227 55.072 55.300 -0.002 0.000 1.046 307 M CB 1.482 34.081 32.600 -0.002 0.000 1.647 307 M HN 0.221 nan 8.290 nan 0.000 0.451 308 E N 2.047 122.245 120.200 -0.002 0.000 2.227 308 E HA 0.328 4.678 4.350 0.000 0.000 0.268 308 E C 0.206 176.804 176.600 -0.003 0.000 0.907 308 E CA -0.558 55.841 56.400 -0.002 0.000 0.786 308 E CB 2.227 31.926 29.700 -0.002 0.000 1.191 308 E HN 0.682 nan 8.360 nan 0.000 0.411 309 L N 1.608 122.830 121.223 -0.002 0.000 2.456 309 L HA -0.139 4.201 4.340 0.000 0.000 0.224 309 L C 1.437 178.302 176.870 -0.008 0.000 1.148 309 L CA 0.885 55.722 54.840 -0.004 0.000 0.825 309 L CB -0.200 41.859 42.059 0.000 0.000 0.937 309 L HN 0.520 nan 8.230 nan 0.000 0.450 310 E N 0.378 120.574 120.200 -0.007 0.000 2.158 310 E HA -0.059 4.291 4.350 0.000 0.000 0.191 310 E C 0.648 177.241 176.600 -0.012 0.000 0.982 310 E CA 0.811 57.206 56.400 -0.009 0.000 0.823 310 E CB 0.124 29.821 29.700 -0.006 0.000 0.766 310 E HN 0.259 nan 8.360 nan 0.000 0.468 311 K N 0.722 121.116 120.400 -0.011 0.000 2.765 311 K HA 0.521 4.841 4.320 0.000 0.000 0.246 311 K C -0.923 175.668 176.600 -0.015 0.000 1.254 311 K CA -0.233 56.047 56.287 -0.012 0.000 1.219 311 K CB 0.948 33.443 32.500 -0.008 0.000 1.747 311 K HN -0.052 nan 8.250 nan 0.000 0.372 312 A N 1.122 123.929 122.820 -0.022 0.000 2.442 312 A HA 0.351 4.671 4.320 0.000 0.000 0.284 312 A C 0.223 177.781 177.584 -0.043 0.000 1.058 312 A CA -0.760 51.261 52.037 -0.028 0.000 0.738 312 A CB 0.735 19.720 19.000 -0.025 0.000 1.242 312 A HN 0.376 nan 8.150 nan 0.000 0.421 313 T N 0.062 114.589 114.554 -0.046 0.000 3.018 313 T HA 0.478 4.828 4.350 0.000 0.000 0.338 313 T C 1.072 175.710 174.700 -0.104 0.000 1.208 313 T CA -0.153 61.908 62.100 -0.065 0.000 0.963 313 T CB 0.033 68.874 68.868 -0.046 0.000 1.697 313 T HN 0.381 nan 8.240 nan 0.000 0.560 314 L N -0.016 121.128 121.223 -0.131 0.000 2.567 314 L HA 0.273 4.613 4.340 0.000 0.000 0.225 314 L C 2.752 179.566 176.870 -0.093 0.000 1.119 314 L CA 0.485 55.190 54.840 -0.226 0.000 0.871 314 L CB -0.354 41.521 42.059 -0.307 0.000 1.036 314 L HN 0.794 nan 8.230 nan 0.000 0.459 315 E N 0.522 120.701 120.200 -0.035 0.000 2.122 315 E HA -0.163 4.187 4.350 0.000 0.000 0.190 315 E C 0.938 177.549 176.600 0.018 0.000 0.977 315 E CA 0.728 57.135 56.400 0.012 0.000 0.820 315 E CB 0.340 30.044 29.700 0.007 0.000 0.770 315 E HN 0.393 nan 8.360 nan 0.000 0.462 316 D N 0.400 120.798 120.400 -0.002 0.000 2.363 316 D HA -0.003 4.637 4.640 0.000 0.000 0.226 316 D C -0.205 176.105 176.300 0.017 0.000 1.020 316 D CA 0.308 54.311 54.000 0.005 0.000 0.892 316 D CB 0.240 41.036 40.800 -0.007 0.000 0.900 316 D HN 0.116 nan 8.370 nan 0.000 0.531 317 L N 0.346 121.585 121.223 0.027 0.000 2.343 317 L HA 0.396 4.736 4.340 0.000 0.000 0.275 317 L C 1.287 178.238 176.870 0.135 0.000 1.056 317 L CA -0.515 54.367 54.840 0.069 0.000 0.804 317 L CB 1.412 43.495 42.059 0.040 0.000 1.203 317 L HN -0.174 nan 8.230 nan 0.000 0.440 318 G N 1.073 109.950 108.800 0.127 0.000 2.599 318 G HA2 0.485 4.445 3.960 0.000 0.000 0.264 318 G HA3 0.485 4.445 3.960 0.000 0.000 0.264 318 G C -1.002 173.986 174.900 0.147 0.000 1.200 318 G CA -0.170 44.997 45.100 0.113 0.000 0.896 318 G HN 0.600 nan 8.290 nan 0.000 0.536 319 Q N -0.981 118.864 119.800 0.074 0.000 2.378 319 Q HA 0.552 4.892 4.340 0.000 0.000 0.262 319 Q C -1.126 174.856 176.000 -0.031 0.000 0.978 319 Q CA -0.722 55.080 55.803 -0.002 0.000 0.918 319 Q CB 1.816 30.531 28.738 -0.039 0.000 1.415 319 Q HN 0.973 nan 8.270 nan 0.000 0.409 320 A N 2.591 125.374 122.820 -0.060 0.000 2.524 320 A HA 0.596 4.916 4.320 0.000 0.000 0.286 320 A C -0.808 176.734 177.584 -0.071 0.000 1.203 320 A CA -0.650 51.359 52.037 -0.047 0.000 0.736 320 A CB 1.600 20.587 19.000 -0.022 0.000 1.322 320 A HN 0.759 nan 8.150 nan 0.000 0.424 321 K N -0.508 119.860 120.400 -0.052 0.000 2.387 321 K HA 0.306 4.626 4.320 0.000 0.000 0.198 321 K C -0.018 176.556 176.600 -0.044 0.000 1.022 321 K CA 0.349 56.603 56.287 -0.054 0.000 1.128 321 K CB 0.327 32.803 32.500 -0.041 0.000 0.853 321 K HN 0.515 nan 8.250 nan 0.000 0.523 322 R N -0.045 120.431 120.500 -0.040 0.000 4.584 322 R HA 0.033 4.373 4.340 0.000 0.000 0.251 322 R C -2.181 174.101 176.300 -0.030 0.000 0.957 322 R CA -0.474 55.607 56.100 -0.032 0.000 1.195 322 R CB 0.708 30.993 30.300 -0.026 0.000 1.233 322 R HN -0.013 nan 8.270 nan 0.000 0.630 323 V N 0.226 120.123 119.914 -0.027 0.000 2.932 323 V HA 0.890 5.010 4.120 0.000 0.000 0.307 323 V C -1.231 174.843 176.094 -0.033 0.000 1.147 323 V CA -0.723 61.556 62.300 -0.036 0.000 0.951 323 V CB 2.207 34.012 31.823 -0.030 0.000 1.031 323 V HN 0.427 nan 8.190 nan 0.000 0.426 324 V N 4.468 124.351 119.914 -0.052 0.000 2.914 324 V HA 0.703 4.823 4.120 0.000 0.000 0.314 324 V C -0.380 175.676 176.094 -0.063 0.000 1.084 324 V CA -0.503 61.774 62.300 -0.038 0.000 0.963 324 V CB 1.988 33.790 31.823 -0.034 0.000 1.025 324 V HN 1.085 nan 8.190 nan 0.000 0.432 325 I N 0.138 120.694 120.570 -0.023 0.000 2.576 325 I HA 0.507 4.677 4.170 0.000 0.000 0.279 325 I C -0.138 175.972 176.117 -0.012 0.000 1.114 325 I CA -0.582 60.694 61.300 -0.041 0.000 1.076 325 I CB 1.197 39.192 38.000 -0.009 0.000 1.212 325 I HN 0.434 nan 8.210 nan 0.000 0.472 326 N N 4.618 123.263 118.700 -0.092 0.000 2.255 326 N HA 0.012 4.752 4.740 0.000 0.000 0.260 326 N C 1.041 176.281 175.510 -0.450 0.000 1.288 326 N CA -0.069 52.903 53.050 -0.129 0.000 0.894 326 N CB 0.761 39.185 38.487 -0.104 0.000 1.033 326 N HN 0.682 nan 8.380 nan 0.000 0.477 327 K N 0.365 120.489 120.400 -0.460 0.000 2.097 327 K HA -0.157 4.163 4.320 0.000 0.000 0.205 327 K C -0.313 175.913 176.600 -0.624 0.000 1.050 327 K CA 1.807 57.623 56.287 -0.785 0.000 0.938 327 K CB 0.002 32.355 32.500 -0.246 0.000 0.718 327 K HN 0.612 nan 8.250 nan 0.000 0.442 328 D N -1.097 119.107 120.400 -0.327 0.000 2.822 328 D HA 0.104 4.744 4.640 0.000 0.000 0.327 328 D C -1.142 175.083 176.300 -0.124 0.000 1.577 328 D CA -0.486 53.402 54.000 -0.187 0.000 0.785 328 D CB 0.877 41.615 40.800 -0.103 0.000 1.199 328 D HN -0.156 nan 8.370 nan 0.000 0.443 329 T N -0.119 114.338 114.554 -0.161 0.000 3.293 329 T HA 0.453 4.803 4.350 0.000 0.000 0.320 329 T C -0.424 174.150 174.700 -0.210 0.000 0.995 329 T CA -0.460 61.552 62.100 -0.147 0.000 1.041 329 T CB 1.909 70.712 68.868 -0.110 0.000 1.058 329 T HN -0.048 nan 8.240 nan 0.000 0.453 330 T N 1.760 116.104 114.554 -0.350 0.000 2.884 330 T HA 0.817 5.167 4.350 0.000 0.000 0.277 330 T C -0.037 174.346 174.700 -0.529 0.000 0.976 330 T CA -0.571 61.231 62.100 -0.496 0.000 0.956 330 T CB 1.469 69.819 68.868 -0.863 0.000 1.113 330 T HN 0.718 nan 8.240 nan 0.000 0.554 331 T N 0.857 115.141 114.554 -0.450 0.000 4.242 331 T HA 0.309 4.659 4.350 0.000 0.000 0.422 331 T C -1.591 173.004 174.700 -0.174 0.000 1.136 331 T CA -0.599 61.323 62.100 -0.296 0.000 1.071 331 T CB -0.192 68.565 68.868 -0.186 0.000 1.260 331 T HN 0.455 nan 8.240 nan 0.000 0.453 332 I N 5.778 126.276 120.570 -0.119 0.000 2.353 332 I HA 0.515 4.685 4.170 0.000 0.000 0.293 332 I C 0.015 176.114 176.117 -0.030 0.000 0.992 332 I CA -0.949 60.326 61.300 -0.042 0.000 1.268 332 I CB 1.426 39.439 38.000 0.021 0.000 1.387 332 I HN 0.564 nan 8.210 nan 0.000 0.478 333 I N 5.419 125.973 120.570 -0.027 0.000 2.389 333 I HA 0.215 4.385 4.170 0.000 0.000 0.288 333 I C -0.658 175.448 176.117 -0.019 0.000 0.999 333 I CA -0.524 60.762 61.300 -0.024 0.000 1.129 333 I CB 1.412 39.395 38.000 -0.028 0.000 1.288 333 I HN 0.611 nan 8.210 nan 0.000 0.444 334 D N 4.657 125.048 120.400 -0.014 0.000 4.597 334 D HA -0.117 4.523 4.640 0.000 0.000 0.234 334 D C -0.218 176.075 176.300 -0.012 0.000 1.052 334 D CA 1.199 55.191 54.000 -0.013 0.000 1.265 334 D CB 0.186 40.976 40.800 -0.017 0.000 0.738 334 D HN 0.814 nan 8.370 nan 0.000 0.372 335 G N 1.633 110.430 108.800 -0.004 0.000 2.454 335 G HA2 0.505 4.465 3.960 0.000 0.000 0.329 335 G HA3 0.505 4.465 3.960 0.000 0.000 0.329 335 G C 1.170 176.069 174.900 -0.002 0.000 1.177 335 G CA -0.416 44.684 45.100 -0.001 0.000 0.951 335 G HN 0.455 nan 8.290 nan 0.000 0.485 336 V N 1.187 121.101 119.914 -0.001 0.000 2.720 336 V HA -0.005 4.115 4.120 0.000 0.000 0.256 336 V C 2.171 178.270 176.094 0.008 0.000 1.082 336 V CA 1.117 63.418 62.300 0.002 0.000 1.101 336 V CB -1.262 30.566 31.823 0.008 0.000 0.693 336 V HN 0.846 nan 8.190 nan 0.000 0.479 337 G N 1.207 110.014 108.800 0.011 0.000 2.187 337 G HA2 -0.028 3.932 3.960 0.000 0.000 0.239 337 G HA3 -0.028 3.932 3.960 0.000 0.000 0.239 337 G C -0.071 174.834 174.900 0.007 0.000 1.200 337 G CA -0.091 45.015 45.100 0.011 0.000 0.888 337 G HN 0.581 nan 8.290 nan 0.000 0.482 338 E N 1.841 122.046 120.200 0.007 0.000 2.331 338 E HA 0.066 4.416 4.350 0.000 0.000 0.272 338 E C 0.668 177.270 176.600 0.004 0.000 1.036 338 E CA -0.229 56.174 56.400 0.005 0.000 0.864 338 E CB 1.338 31.041 29.700 0.006 0.000 1.035 338 E HN 0.654 nan 8.360 nan 0.000 0.408 339 E N 1.387 121.589 120.200 0.002 0.000 2.527 339 E HA -0.164 4.186 4.350 0.000 0.000 0.204 339 E C 0.964 177.564 176.600 0.001 0.000 1.132 339 E CA 0.215 56.616 56.400 0.001 0.000 0.905 339 E CB -0.006 29.694 29.700 0.000 0.000 0.875 339 E HN 0.501 nan 8.360 nan 0.000 0.548 340 A N 1.193 124.014 122.820 0.002 0.000 1.884 340 A HA 0.230 4.550 4.320 0.000 0.000 0.212 340 A C 2.293 179.877 177.584 0.001 0.000 1.265 340 A CA 0.742 52.780 52.037 0.001 0.000 0.626 340 A CB -0.413 18.588 19.000 0.002 0.000 0.943 340 A HN 0.280 nan 8.150 nan 0.000 0.466 341 A N -0.490 122.332 122.820 0.002 0.000 2.121 341 A HA 0.107 4.427 4.320 0.000 0.000 0.218 341 A C 1.951 179.536 177.584 0.001 0.000 1.154 341 A CA 1.172 53.210 52.037 0.002 0.000 0.679 341 A CB -0.559 18.443 19.000 0.003 0.000 0.795 341 A HN 0.494 nan 8.150 nan 0.000 0.458 342 I N -1.661 118.910 120.570 0.002 0.000 2.429 342 I HA -0.132 4.038 4.170 0.000 0.000 0.247 342 I C 2.538 178.655 176.117 -0.001 0.000 1.099 342 I CA 1.155 62.456 61.300 0.001 0.000 1.422 342 I CB -0.158 37.844 38.000 0.003 0.000 1.112 342 I HN 0.294 nan 8.210 nan 0.000 0.430 343 Q N 1.261 121.060 119.800 -0.001 0.000 2.364 343 Q HA -0.069 4.271 4.340 0.000 0.000 0.207 343 Q C 1.861 177.859 176.000 -0.003 0.000 0.970 343 Q CA 1.556 57.358 55.803 -0.002 0.000 0.888 343 Q CB -0.294 28.443 28.738 -0.002 0.000 0.951 343 Q HN 0.471 nan 8.270 nan 0.000 0.469 344 G N -0.572 108.227 108.800 -0.002 0.000 2.459 344 G HA2 -0.180 3.780 3.960 0.000 0.000 0.213 344 G HA3 -0.180 3.780 3.960 0.000 0.000 0.213 344 G C 1.520 176.417 174.900 -0.005 0.000 1.155 344 G CA 0.396 45.494 45.100 -0.003 0.000 0.811 344 G HN 0.279 nan 8.290 nan 0.000 0.534 345 R N 0.524 121.021 120.500 -0.004 0.000 2.115 345 R HA 0.032 4.372 4.340 0.000 0.000 0.230 345 R C 2.365 178.660 176.300 -0.008 0.000 1.111 345 R CA 1.228 57.325 56.100 -0.006 0.000 0.976 345 R CB -0.705 29.591 30.300 -0.006 0.000 0.870 345 R HN 0.207 nan 8.270 nan 0.000 0.445 346 V N 0.562 120.471 119.914 -0.007 0.000 2.427 346 V HA -0.133 3.987 4.120 0.000 0.000 0.248 346 V C 2.320 178.409 176.094 -0.009 0.000 1.051 346 V CA 1.761 64.056 62.300 -0.008 0.000 1.048 346 V CB -0.843 30.976 31.823 -0.006 0.000 0.666 346 V HN 0.508 nan 8.190 nan 0.000 0.456 347 A N -0.705 122.110 122.820 -0.007 0.000 1.933 347 A HA -0.266 4.054 4.320 0.000 0.000 0.218 347 A C 2.191 179.770 177.584 -0.009 0.000 1.175 347 A CA 1.789 53.822 52.037 -0.007 0.000 0.628 347 A CB -0.420 18.577 19.000 -0.006 0.000 0.814 347 A HN 0.621 nan 8.150 nan 0.000 0.444 348 Q N -0.633 119.161 119.800 -0.009 0.000 2.119 348 Q HA -0.044 4.296 4.340 0.000 0.000 0.201 348 Q C 1.911 177.903 176.000 -0.013 0.000 0.972 348 Q CA 1.448 57.245 55.803 -0.011 0.000 0.847 348 Q CB -0.237 28.494 28.738 -0.011 0.000 0.903 348 Q HN 0.755 nan 8.270 nan 0.000 0.433 349 I N -0.158 120.403 120.570 -0.015 0.000 2.617 349 I HA -0.150 4.020 4.170 0.000 0.000 0.256 349 I C 2.364 178.471 176.117 -0.018 0.000 1.167 349 I CA 0.491 61.780 61.300 -0.019 0.000 1.469 349 I CB -0.103 37.885 38.000 -0.021 0.000 1.098 349 I HN 0.070 nan 8.210 nan 0.000 0.436 350 R N 0.903 121.395 120.500 -0.014 0.000 2.152 350 R HA -0.149 4.191 4.340 0.000 0.000 0.232 350 R C 2.200 178.492 176.300 -0.012 0.000 1.117 350 R CA 1.310 57.402 56.100 -0.013 0.000 0.981 350 R CB 0.023 30.317 30.300 -0.010 0.000 0.870 350 R HN 0.402 nan 8.270 nan 0.000 0.451 351 Q N -0.860 118.933 119.800 -0.012 0.000 2.250 351 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 351 Q C 1.745 177.738 176.000 -0.012 0.000 0.941 351 Q CA 0.503 56.299 55.803 -0.010 0.000 0.872 351 Q CB 0.400 29.133 28.738 -0.009 0.000 0.965 351 Q HN 0.372 nan 8.270 nan 0.000 0.480 352 Q N 0.389 120.180 119.800 -0.015 0.000 2.248 352 Q HA -0.167 4.173 4.340 0.000 0.000 0.208 352 Q C 1.910 177.899 176.000 -0.018 0.000 0.984 352 Q CA 1.116 56.909 55.803 -0.017 0.000 0.875 352 Q CB -0.150 28.574 28.738 -0.023 0.000 0.910 352 Q HN 0.507 nan 8.270 nan 0.000 0.433 353 I N 0.714 121.273 120.570 -0.018 0.000 2.617 353 I HA -0.174 3.996 4.170 0.000 0.000 0.256 353 I C 1.996 178.106 176.117 -0.011 0.000 1.167 353 I CA 0.607 61.897 61.300 -0.017 0.000 1.469 353 I CB -0.186 37.803 38.000 -0.017 0.000 1.098 353 I HN 0.071 nan 8.210 nan 0.000 0.436 354 E N 1.488 121.682 120.200 -0.009 0.000 2.072 354 E HA -0.155 4.195 4.350 0.000 0.000 0.190 354 E C 1.176 177.773 176.600 -0.005 0.000 0.982 354 E CA 1.029 57.425 56.400 -0.007 0.000 0.803 354 E CB -0.298 29.399 29.700 -0.006 0.000 0.755 354 E HN 0.580 nan 8.360 nan 0.000 0.453 355 E N 1.139 121.336 120.200 -0.006 0.000 2.301 355 E HA 0.252 4.602 4.350 0.000 0.000 0.195 355 E C -0.244 176.354 176.600 -0.003 0.000 1.171 355 E CA -0.304 56.094 56.400 -0.004 0.000 1.142 355 E CB 0.223 29.920 29.700 -0.005 0.000 1.218 355 E HN 0.077 nan 8.360 nan 0.000 0.448 356 A N 1.251 124.069 122.820 -0.003 0.000 2.409 356 A HA 0.147 4.467 4.320 0.000 0.000 0.267 356 A C 1.256 178.843 177.584 0.005 0.000 1.127 356 A CA -0.204 51.832 52.037 -0.001 0.000 0.795 356 A CB 0.140 19.138 19.000 -0.003 0.000 1.061 356 A HN 0.281 nan 8.150 nan 0.000 0.502 357 T N -0.888 113.672 114.554 0.010 0.000 3.001 357 T HA 0.363 4.713 4.350 0.000 0.000 0.251 357 T C 0.647 175.360 174.700 0.021 0.000 1.040 357 T CA 0.586 62.694 62.100 0.013 0.000 0.985 357 T CB -0.050 68.826 68.868 0.012 0.000 1.011 357 T HN 0.784 nan 8.240 nan 0.000 0.509 358 S N -0.780 114.938 115.700 0.030 0.000 2.618 358 S HA 0.413 4.883 4.470 0.000 0.000 0.277 358 S C -0.405 174.227 174.600 0.053 0.000 1.138 358 S CA -0.579 57.648 58.200 0.046 0.000 0.844 358 S CB 1.693 64.933 63.200 0.067 0.000 1.127 358 S HN 0.058 nan 8.310 nan 0.000 0.474 359 D N 0.595 121.036 120.400 0.068 0.000 2.183 359 D HA -0.024 4.616 4.640 0.000 0.000 0.203 359 D C 1.206 177.564 176.300 0.097 0.000 0.969 359 D CA 1.120 55.160 54.000 0.067 0.000 0.842 359 D CB -0.125 40.715 40.800 0.066 0.000 0.957 359 D HN 0.579 nan 8.370 nan 0.000 0.484 360 Y N 2.161 122.458 120.300 -0.004 0.000 2.092 360 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 360 Y C 1.682 177.574 175.900 -0.013 0.000 1.126 360 Y CA 1.753 59.849 58.100 -0.006 0.000 1.111 360 Y CB -0.471 37.985 38.460 -0.006 0.000 0.987 360 Y HN -0.166 nan 8.280 nan 0.000 0.489 361 D N -0.430 120.019 120.400 0.081 0.000 2.220 361 D HA -0.241 4.399 4.640 0.000 0.000 0.198 361 D C 2.227 178.481 176.300 -0.076 0.000 1.001 361 D CA 1.714 55.701 54.000 -0.021 0.000 0.875 361 D CB -0.199 40.617 40.800 0.028 0.000 0.921 361 D HN 0.292 nan 8.370 nan 0.000 0.454 362 R N 0.385 120.856 120.500 -0.049 0.000 2.056 362 R HA -0.120 4.220 4.340 0.000 0.000 0.227 362 R C 1.969 178.217 176.300 -0.086 0.000 1.149 362 R CA 1.101 57.172 56.100 -0.050 0.000 0.937 362 R CB 0.071 30.360 30.300 -0.020 0.000 0.835 362 R HN 0.059 nan 8.270 nan 0.000 0.430 363 E N 1.168 121.306 120.200 -0.105 0.000 2.045 363 E HA -0.253 4.097 4.350 0.000 0.000 0.212 363 E C 1.668 178.171 176.600 -0.162 0.000 1.039 363 E CA 1.422 57.747 56.400 -0.125 0.000 0.860 363 E CB -0.335 29.277 29.700 -0.146 0.000 0.776 363 E HN 0.216 nan 8.360 nan 0.000 0.467 364 K N 0.597 120.833 120.400 -0.273 0.000 2.589 364 K HA -0.062 4.258 4.320 0.000 0.000 0.195 364 K C 2.045 178.556 176.600 -0.149 0.000 1.040 364 K CA 0.481 56.622 56.287 -0.243 0.000 0.950 364 K CB -0.253 32.030 32.500 -0.362 0.000 0.781 364 K HN 0.269 nan 8.250 nan 0.000 0.486 365 L N -0.626 120.527 121.223 -0.117 0.000 2.425 365 L HA 0.022 4.363 4.340 0.000 0.000 0.215 365 L C 2.057 178.893 176.870 -0.057 0.000 1.065 365 L CA 0.260 55.054 54.840 -0.077 0.000 0.842 365 L CB -0.075 41.946 42.059 -0.064 0.000 1.033 365 L HN 0.097 nan 8.230 nan 0.000 0.474 366 Q N 0.088 119.854 119.800 -0.056 0.000 2.297 366 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 366 Q C 1.679 177.657 176.000 -0.036 0.000 0.962 366 Q CA 0.976 56.755 55.803 -0.039 0.000 0.879 366 Q CB 0.217 28.934 28.738 -0.035 0.000 0.947 366 Q HN 0.500 nan 8.270 nan 0.000 0.462 367 E N 0.509 120.681 120.200 -0.047 0.000 2.051 367 E HA -0.071 4.279 4.350 0.000 0.000 0.189 367 E C 2.014 178.598 176.600 -0.027 0.000 0.979 367 E CA 0.278 56.656 56.400 -0.036 0.000 0.803 367 E CB 0.113 29.785 29.700 -0.046 0.000 0.761 367 E HN 0.177 nan 8.360 nan 0.000 0.451 368 R N 0.720 121.197 120.500 -0.038 0.000 2.105 368 R HA -0.148 4.192 4.340 0.000 0.000 0.239 368 R C 2.560 178.849 176.300 -0.018 0.000 1.135 368 R CA 1.619 57.702 56.100 -0.030 0.000 0.967 368 R CB -0.363 29.911 30.300 -0.043 0.000 0.861 368 R HN 0.205 nan 8.270 nan 0.000 0.442 369 V N -2.491 117.410 119.914 -0.021 0.000 2.302 369 V HA -0.019 4.101 4.120 0.000 0.000 0.243 369 V C 2.351 178.440 176.094 -0.009 0.000 1.036 369 V CA 1.435 63.726 62.300 -0.014 0.000 1.020 369 V CB -1.241 30.572 31.823 -0.017 0.000 0.657 369 V HN 0.208 nan 8.190 nan 0.000 0.453 370 A N 1.069 123.883 122.820 -0.010 0.000 1.859 370 A HA -0.324 3.996 4.320 0.000 0.000 0.218 370 A C 2.318 179.902 177.584 -0.001 0.000 1.209 370 A CA 2.941 54.974 52.037 -0.007 0.000 0.639 370 A CB -0.939 18.056 19.000 -0.008 0.000 0.835 370 A HN 0.627 nan 8.150 nan 0.000 0.450 371 K N -1.375 119.028 120.400 0.005 0.000 2.218 371 K HA -0.125 4.195 4.320 0.000 0.000 0.205 371 K C 1.718 178.328 176.600 0.017 0.000 1.046 371 K CA 1.424 57.721 56.287 0.016 0.000 0.933 371 K CB -0.244 32.276 32.500 0.034 0.000 0.728 371 K HN 0.404 nan 8.250 nan 0.000 0.454 372 L N -0.772 120.457 121.223 0.011 0.000 2.477 372 L HA 0.118 4.458 4.340 0.000 0.000 0.220 372 L C 1.706 178.578 176.870 0.004 0.000 1.106 372 L CA 0.771 55.617 54.840 0.010 0.000 0.851 372 L CB 0.251 42.313 42.059 0.005 0.000 0.994 372 L HN 0.028 nan 8.230 nan 0.000 0.462 373 A N -1.301 121.520 122.820 0.000 0.000 1.963 373 A HA 0.340 4.660 4.320 0.000 0.000 0.207 373 A C 1.823 179.405 177.584 -0.003 0.000 1.243 373 A CA 0.520 52.556 52.037 -0.002 0.000 0.728 373 A CB -0.698 18.299 19.000 -0.004 0.000 0.895 373 A HN 0.319 nan 8.150 nan 0.000 0.467 374 G N 0.271 109.069 108.800 -0.003 0.000 3.474 374 G HA2 0.418 4.378 3.960 0.000 0.000 0.269 374 G HA3 0.418 4.378 3.960 0.000 0.000 0.269 374 G C 1.047 175.943 174.900 -0.006 0.000 1.339 374 G CA 0.618 45.715 45.100 -0.005 0.000 1.258 374 G HN 0.796 nan 8.290 nan 0.000 0.560 375 G N 0.168 108.966 108.800 -0.003 0.000 2.998 375 G HA2 -0.225 3.736 3.960 0.000 0.000 0.855 375 G HA3 -0.225 3.736 3.960 0.000 0.000 0.855 375 G C 0.133 175.028 174.900 -0.009 0.000 1.032 375 G CA 1.060 46.158 45.100 -0.004 0.000 0.804 375 G HN 0.953 nan 8.290 nan 0.000 0.970 376 V N -0.590 119.317 119.914 -0.012 0.000 2.971 376 V HA 0.707 4.827 4.120 0.000 0.000 0.309 376 V C 0.398 176.480 176.094 -0.019 0.000 1.130 376 V CA -0.379 61.910 62.300 -0.019 0.000 0.964 376 V CB 1.671 33.480 31.823 -0.023 0.000 1.029 376 V HN 1.427 nan 8.190 nan 0.000 0.427 377 A N 2.661 125.468 122.820 -0.022 0.000 2.309 377 A HA 0.807 5.127 4.320 0.000 0.000 0.298 377 A C -0.697 176.874 177.584 -0.021 0.000 1.165 377 A CA -0.446 51.579 52.037 -0.020 0.000 0.821 377 A CB 1.119 20.105 19.000 -0.022 0.000 1.102 377 A HN 0.795 nan 8.150 nan 0.000 0.500 378 V N 4.437 124.341 119.914 -0.017 0.000 2.409 378 V HA 0.313 4.433 4.120 0.000 0.000 0.290 378 V C -0.557 175.530 176.094 -0.013 0.000 1.017 378 V CA -0.099 62.192 62.300 -0.016 0.000 0.841 378 V CB 1.244 33.058 31.823 -0.015 0.000 1.003 378 V HN 0.748 nan 8.190 nan 0.000 0.426 379 I N 5.535 126.098 120.570 -0.012 0.000 2.330 379 I HA 0.406 4.576 4.170 0.000 0.000 0.286 379 I C 0.123 176.236 176.117 -0.006 0.000 1.025 379 I CA -0.536 60.759 61.300 -0.009 0.000 1.197 379 I CB 1.195 39.190 38.000 -0.008 0.000 1.358 379 I HN 0.443 nan 8.210 nan 0.000 0.467 380 K N 6.170 126.566 120.400 -0.005 0.000 2.250 380 K HA 0.365 4.685 4.320 0.000 0.000 0.280 380 K C -0.280 176.319 176.600 -0.002 0.000 1.098 380 K CA -0.568 55.716 56.287 -0.004 0.000 0.916 380 K CB 1.228 33.725 32.500 -0.004 0.000 1.209 380 K HN 0.342 nan 8.250 nan 0.000 0.461 381 V N 2.447 122.361 119.914 -0.000 0.000 3.083 381 V HA -0.133 3.987 4.120 0.000 0.000 0.303 381 V C 1.663 177.758 176.094 0.001 0.000 1.151 381 V CA 0.493 62.794 62.300 0.001 0.000 1.275 381 V CB 0.123 31.948 31.823 0.003 0.000 0.950 381 V HN 0.952 nan 8.190 nan 0.000 0.506 382 G N 1.263 110.064 108.800 0.001 0.000 2.393 382 G HA2 0.511 4.471 3.960 0.000 0.000 0.268 382 G HA3 0.511 4.471 3.960 0.000 0.000 0.268 382 G C 0.122 175.023 174.900 0.001 0.000 1.472 382 G CA 0.471 45.572 45.100 0.001 0.000 1.059 382 G HN 1.380 nan 8.290 nan 0.000 0.555 383 A N -3.532 119.289 122.820 0.001 0.000 5.519 383 A HA 0.840 5.160 4.320 0.000 0.000 0.158 383 A C 0.063 177.648 177.584 0.002 0.000 0.860 383 A CA 0.757 52.795 52.037 0.002 0.000 1.134 383 A CB -0.301 18.700 19.000 0.001 0.000 2.248 383 A HN 2.575 nan 8.150 nan 0.000 1.056 384 A N -0.600 122.221 122.820 0.002 0.000 3.033 384 A HA 0.575 4.895 4.320 0.000 0.000 0.262 384 A C 1.022 178.607 177.584 0.002 0.000 1.301 384 A CA 1.159 53.197 52.037 0.002 0.000 0.727 384 A CB -2.618 16.383 19.000 0.001 0.000 1.094 384 A HN 3.570 nan 8.150 nan 0.000 0.374 385 T N -2.136 112.420 114.554 0.002 0.000 0.541 385 T HA -0.090 4.260 4.350 0.000 0.000 0.774 385 T C 0.387 175.089 174.700 0.003 0.000 0.992 385 T CA 1.520 63.622 62.100 0.002 0.000 4.077 385 T CB -1.031 67.838 68.868 0.002 0.000 2.303 385 T HN 1.905 nan 8.240 nan 0.000 0.398 386 E N 0.960 121.161 120.200 0.003 0.000 2.085 386 E HA -0.124 4.226 4.350 0.000 0.000 0.194 386 E C 2.193 178.795 176.600 0.004 0.000 0.994 386 E CA 2.050 58.453 56.400 0.004 0.000 0.801 386 E CB -0.182 29.520 29.700 0.004 0.000 0.743 386 E HN 0.645 nan 8.360 nan 0.000 0.453 387 V N 1.384 121.301 119.914 0.004 0.000 2.332 387 V HA -0.277 3.843 4.120 0.000 0.000 0.248 387 V C 2.073 178.170 176.094 0.005 0.000 1.055 387 V CA 2.273 64.576 62.300 0.005 0.000 1.038 387 V CB -0.533 31.292 31.823 0.004 0.000 0.651 387 V HN 0.312 nan 8.190 nan 0.000 0.450 388 E N -0.804 119.398 120.200 0.004 0.000 2.158 388 E HA -0.139 4.211 4.350 0.000 0.000 0.191 388 E C 2.194 178.796 176.600 0.004 0.000 0.982 388 E CA 0.879 57.281 56.400 0.004 0.000 0.823 388 E CB -0.200 29.502 29.700 0.003 0.000 0.766 388 E HN 0.420 nan 8.360 nan 0.000 0.468 389 M N 1.269 120.871 119.600 0.004 0.000 2.086 389 M HA -0.146 4.334 4.480 0.000 0.000 0.261 389 M C 1.571 177.875 176.300 0.006 0.000 1.067 389 M CA 1.523 56.825 55.300 0.004 0.000 1.116 389 M CB -0.147 32.456 32.600 0.004 0.000 1.348 389 M HN -0.147 nan 8.290 nan 0.000 0.407 390 K N 0.121 120.525 120.400 0.006 0.000 2.439 390 K HA -0.109 4.211 4.320 0.000 0.000 0.197 390 K C 1.745 178.350 176.600 0.008 0.000 1.041 390 K CA 0.768 57.059 56.287 0.008 0.000 0.970 390 K CB -0.204 32.301 32.500 0.008 0.000 0.773 390 K HN 0.595 nan 8.250 nan 0.000 0.479 391 E N 0.967 121.171 120.200 0.007 0.000 2.140 391 E HA -0.076 4.274 4.350 0.000 0.000 0.191 391 E C 1.880 178.484 176.600 0.008 0.000 0.973 391 E CA 0.474 56.878 56.400 0.007 0.000 0.829 391 E CB 0.280 29.983 29.700 0.006 0.000 0.781 391 E HN 0.081 nan 8.360 nan 0.000 0.466 392 K N 1.149 121.554 120.400 0.007 0.000 2.062 392 K HA -0.154 4.166 4.320 0.000 0.000 0.205 392 K C 2.235 178.841 176.600 0.010 0.000 1.051 392 K CA 1.164 57.456 56.287 0.008 0.000 0.941 392 K CB 0.016 32.520 32.500 0.006 0.000 0.719 392 K HN -0.089 nan 8.250 nan 0.000 0.440 393 K N 0.361 120.767 120.400 0.010 0.000 2.059 393 K HA -0.227 4.093 4.320 0.000 0.000 0.212 393 K C 1.906 178.516 176.600 0.017 0.000 1.050 393 K CA 1.629 57.923 56.287 0.012 0.000 0.927 393 K CB -0.224 32.283 32.500 0.011 0.000 0.714 393 K HN 0.214 nan 8.250 nan 0.000 0.447 394 A N 1.432 124.261 122.820 0.016 0.000 1.845 394 A HA -0.162 4.158 4.320 0.000 0.000 0.215 394 A C 2.062 179.659 177.584 0.021 0.000 1.195 394 A CA 1.662 53.710 52.037 0.019 0.000 0.616 394 A CB -0.590 18.418 19.000 0.013 0.000 0.832 394 A HN 0.380 nan 8.150 nan 0.000 0.443 395 R N -0.632 119.878 120.500 0.016 0.000 2.170 395 R HA -0.104 4.236 4.340 0.000 0.000 0.242 395 R C 1.921 178.235 176.300 0.023 0.000 1.145 395 R CA 1.302 57.413 56.100 0.017 0.000 0.984 395 R CB -0.574 29.734 30.300 0.012 0.000 0.869 395 R HN 0.426 nan 8.270 nan 0.000 0.455 396 V N 1.019 120.947 119.914 0.023 0.000 2.283 396 V HA -0.204 3.916 4.120 0.000 0.000 0.243 396 V C 1.986 178.104 176.094 0.039 0.000 1.039 396 V CA 1.721 64.036 62.300 0.024 0.000 1.016 396 V CB -0.348 31.485 31.823 0.016 0.000 0.650 396 V HN 0.316 nan 8.190 nan 0.000 0.449 397 E N 0.473 120.704 120.200 0.051 0.000 2.049 397 E HA -0.265 4.085 4.350 0.000 0.000 0.198 397 E C 2.301 178.989 176.600 0.145 0.000 1.007 397 E CA 1.557 58.014 56.400 0.095 0.000 0.809 397 E CB -0.427 29.332 29.700 0.098 0.000 0.749 397 E HN 0.583 nan 8.360 nan 0.000 0.450 398 A N 1.397 124.270 122.820 0.089 0.000 1.908 398 A HA -0.188 4.132 4.320 0.000 0.000 0.218 398 A C 2.365 180.003 177.584 0.090 0.000 1.181 398 A CA 1.971 54.051 52.037 0.071 0.000 0.627 398 A CB -0.780 18.235 19.000 0.026 0.000 0.818 398 A HN 0.315 nan 8.150 nan 0.000 0.445 399 A N -0.298 122.560 122.820 0.063 0.000 1.841 399 A HA 0.011 4.331 4.320 0.000 0.000 0.214 399 A C 2.131 179.748 177.584 0.056 0.000 1.195 399 A CA 1.744 53.811 52.037 0.049 0.000 0.611 399 A CB -0.916 18.102 19.000 0.030 0.000 0.835 399 A HN 0.948 nan 8.150 nan 0.000 0.443 400 L N -0.286 120.963 121.223 0.043 0.000 2.010 400 L HA -0.290 4.050 4.340 0.000 0.000 0.219 400 L C 2.264 179.140 176.870 0.009 0.000 1.077 400 L CA 2.799 57.644 54.840 0.009 0.000 0.773 400 L CB -1.214 40.834 42.059 -0.018 0.000 0.892 400 L HN 0.573 nan 8.230 nan 0.000 0.436 401 H N -0.125 118.944 119.070 -0.001 0.000 2.355 401 H HA -0.207 4.349 4.556 0.000 0.000 0.293 401 H C 2.084 177.414 175.328 0.002 0.000 1.060 401 H CA 2.250 58.298 56.048 0.000 0.000 1.167 401 H CB -0.650 29.112 29.762 0.001 0.000 1.376 401 H HN 0.527 nan 8.280 nan 0.000 0.549 402 A N 0.031 122.956 122.820 0.175 0.000 1.997 402 A HA -0.235 4.085 4.320 0.000 0.000 0.221 402 A C 2.685 180.303 177.584 0.057 0.000 1.172 402 A CA 2.412 54.505 52.037 0.092 0.000 0.645 402 A CB -1.057 17.980 19.000 0.062 0.000 0.813 402 A HN 0.532 nan 8.150 nan 0.000 0.454 403 T N -0.915 113.665 114.554 0.044 0.000 2.614 403 T HA -0.147 4.203 4.350 0.000 0.000 0.263 403 T C 2.165 176.872 174.700 0.013 0.000 1.055 403 T CA 1.340 63.452 62.100 0.021 0.000 1.162 403 T CB -0.274 68.601 68.868 0.011 0.000 0.863 403 T HN 0.366 nan 8.240 nan 0.000 0.414 404 R N 1.267 121.767 120.500 -0.000 0.000 2.159 404 R HA -0.113 4.227 4.340 0.000 0.000 0.252 404 R C 2.398 178.702 176.300 0.006 0.000 1.144 404 R CA 1.959 58.051 56.100 -0.013 0.000 0.961 404 R CB -1.206 29.066 30.300 -0.047 0.000 0.877 404 R HN 0.453 nan 8.270 nan 0.000 0.444 405 A N -0.519 122.317 122.820 0.026 0.000 2.216 405 A HA 0.082 4.402 4.320 0.000 0.000 0.214 405 A C 2.061 179.659 177.584 0.023 0.000 1.160 405 A CA 1.463 53.520 52.037 0.033 0.000 0.725 405 A CB -0.245 18.788 19.000 0.055 0.000 0.784 405 A HN 0.423 nan 8.150 nan 0.000 0.472 406 A N -0.889 121.943 122.820 0.019 0.000 1.924 406 A HA 0.222 4.542 4.320 0.000 0.000 0.211 406 A C 2.025 179.615 177.584 0.010 0.000 1.198 406 A CA 1.021 53.067 52.037 0.015 0.000 0.657 406 A CB -0.598 18.412 19.000 0.015 0.000 0.852 406 A HN 0.280 nan 8.150 nan 0.000 0.454 407 V N 0.688 120.607 119.914 0.007 0.000 2.324 407 V HA -0.323 3.797 4.120 0.000 0.000 0.250 407 V C 2.401 178.497 176.094 0.004 0.000 1.060 407 V CA 2.505 64.807 62.300 0.004 0.000 1.042 407 V CB -0.874 30.949 31.823 -0.001 0.000 0.650 407 V HN 0.617 nan 8.190 nan 0.000 0.450 408 E N -0.066 120.137 120.200 0.005 0.000 2.006 408 E HA -0.168 4.182 4.350 0.000 0.000 0.192 408 E C 1.556 178.159 176.600 0.006 0.000 0.993 408 E CA 1.401 57.804 56.400 0.005 0.000 0.808 408 E CB -0.050 29.655 29.700 0.007 0.000 0.764 408 E HN 0.655 nan 8.360 nan 0.000 0.449 409 E N -0.225 119.979 120.200 0.007 0.000 2.685 409 E HA 0.250 4.600 4.350 0.000 0.000 0.208 409 E C 0.098 176.702 176.600 0.007 0.000 0.996 409 E CA -0.009 56.395 56.400 0.005 0.000 1.054 409 E CB 1.217 30.919 29.700 0.003 0.000 1.075 409 E HN 0.325 nan 8.360 nan 0.000 0.460 410 G N 1.016 109.821 108.800 0.008 0.000 2.645 410 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 410 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 410 G C -0.247 174.660 174.900 0.011 0.000 1.331 410 G CA -0.323 44.783 45.100 0.009 0.000 0.890 410 G HN 0.631 nan 8.290 nan 0.000 0.572 411 V N -3.085 116.836 119.914 0.012 0.000 3.147 411 V HA 0.977 5.097 4.120 0.000 0.000 0.306 411 V C -0.154 175.949 176.094 0.015 0.000 1.209 411 V CA 0.388 62.697 62.300 0.014 0.000 1.023 411 V CB 1.494 33.326 31.823 0.015 0.000 1.059 411 V HN 2.641 nan 8.190 nan 0.000 0.435 412 V N 2.057 121.981 119.914 0.017 0.000 3.178 412 V HA 0.891 5.011 4.120 0.000 0.000 0.302 412 V C 0.466 176.573 176.094 0.021 0.000 1.262 412 V CA -0.250 62.062 62.300 0.019 0.000 1.030 412 V CB 1.840 33.674 31.823 0.017 0.000 1.074 412 V HN 2.686 nan 8.190 nan 0.000 0.438 413 A N 3.691 126.527 122.820 0.026 0.000 2.500 413 A HA 0.395 4.715 4.320 0.000 0.000 0.286 413 A C 1.090 178.689 177.584 0.024 0.000 1.170 413 A CA 1.121 53.175 52.037 0.029 0.000 0.951 413 A CB -1.352 17.671 19.000 0.038 0.000 0.965 413 A HN 2.106 nan 8.150 nan 0.000 0.551 414 G N 1.485 110.298 108.800 0.021 0.000 2.468 414 G HA2 0.504 4.464 3.960 0.000 0.000 0.264 414 G HA3 0.504 4.464 3.960 0.000 0.000 0.264 414 G C 1.269 176.180 174.900 0.019 0.000 1.460 414 G CA -0.045 45.066 45.100 0.018 0.000 1.060 414 G HN 2.218 nan 8.290 nan 0.000 0.543 415 G N -2.141 106.669 108.800 0.017 0.000 2.283 415 G HA2 0.225 4.185 3.960 0.000 0.000 0.280 415 G HA3 0.225 4.185 3.960 0.000 0.000 0.280 415 G C 1.511 176.420 174.900 0.016 0.000 1.029 415 G CA 1.192 46.303 45.100 0.019 0.000 0.840 415 G HN 2.473 nan 8.290 nan 0.000 0.505 416 G N -2.848 105.958 108.800 0.011 0.000 2.253 416 G HA2 -0.192 3.768 3.960 0.000 0.000 0.251 416 G HA3 -0.192 3.768 3.960 0.000 0.000 0.251 416 G C 1.918 176.822 174.900 0.007 0.000 0.998 416 G CA 1.841 46.943 45.100 0.004 0.000 0.621 416 G HN 2.052 nan 8.290 nan 0.000 0.524 417 V N -0.960 118.962 119.914 0.015 0.000 2.270 417 V HA 0.281 4.401 4.120 0.000 0.000 0.245 417 V C 3.103 179.210 176.094 0.022 0.000 1.043 417 V CA 2.293 64.605 62.300 0.020 0.000 1.014 417 V CB -1.770 30.070 31.823 0.027 0.000 0.645 417 V HN 1.710 nan 8.190 nan 0.000 0.447 418 A N 1.594 124.427 122.820 0.022 0.000 1.899 418 A HA -0.308 4.012 4.320 0.000 0.000 0.230 418 A C 2.277 179.872 177.584 0.017 0.000 1.593 418 A CA 3.240 55.290 52.037 0.020 0.000 0.728 418 A CB -1.167 17.843 19.000 0.016 0.000 0.848 418 A HN 0.629 nan 8.150 nan 0.000 0.490 419 L N -0.965 120.266 121.223 0.013 0.000 2.005 419 L HA -0.166 4.174 4.340 0.000 0.000 0.207 419 L C 2.623 179.500 176.870 0.012 0.000 1.072 419 L CA 1.657 56.503 54.840 0.010 0.000 0.744 419 L CB -0.779 41.284 42.059 0.007 0.000 0.895 419 L HN 0.452 nan 8.230 nan 0.000 0.433 420 I N -0.304 120.273 120.570 0.012 0.000 2.315 420 I HA -0.306 3.864 4.170 0.000 0.000 0.251 420 I C 2.817 178.947 176.117 0.021 0.000 1.125 420 I CA 0.943 62.251 61.300 0.013 0.000 1.392 420 I CB -0.452 37.556 38.000 0.012 0.000 1.065 420 I HN 0.284 nan 8.210 nan 0.000 0.424 421 R N 1.488 122.003 120.500 0.026 0.000 2.082 421 R HA -0.110 4.230 4.340 0.000 0.000 0.228 421 R C 2.202 178.517 176.300 0.025 0.000 1.140 421 R CA 1.851 57.971 56.100 0.033 0.000 0.920 421 R CB -1.122 29.201 30.300 0.039 0.000 0.828 421 R HN 0.098 nan 8.270 nan 0.000 0.430 422 V N 1.266 121.191 119.914 0.020 0.000 2.218 422 V HA -0.342 3.778 4.120 0.000 0.000 0.251 422 V C 2.279 178.380 176.094 0.012 0.000 1.057 422 V CA 2.577 64.886 62.300 0.014 0.000 1.022 422 V CB -1.238 30.591 31.823 0.010 0.000 0.645 422 V HN 0.622 nan 8.190 nan 0.000 0.451 423 A N 0.218 123.044 122.820 0.011 0.000 2.245 423 A HA -0.184 4.136 4.320 0.000 0.000 0.217 423 A C 2.326 179.916 177.584 0.011 0.000 1.171 423 A CA 2.056 54.098 52.037 0.009 0.000 0.688 423 A CB -0.606 18.398 19.000 0.007 0.000 0.781 423 A HN 0.793 nan 8.150 nan 0.000 0.479 424 S N -1.087 114.622 115.700 0.015 0.000 2.486 424 S HA 0.060 4.530 4.470 0.000 0.000 0.220 424 S C 1.658 176.266 174.600 0.014 0.000 1.011 424 S CA 0.672 58.881 58.200 0.016 0.000 0.921 424 S CB -0.004 63.210 63.200 0.024 0.000 0.785 424 S HN 0.616 nan 8.310 nan 0.000 0.517 425 K N 1.427 121.835 120.400 0.013 0.000 2.044 425 K HA 0.270 4.590 4.320 0.000 0.000 0.204 425 K C 1.263 177.868 176.600 0.008 0.000 1.045 425 K CA 0.746 57.039 56.287 0.011 0.000 0.951 425 K CB -0.439 32.068 32.500 0.011 0.000 0.738 425 K HN 0.299 nan 8.250 nan 0.000 0.443 426 L N 1.751 122.978 121.223 0.007 0.000 2.885 426 L HA -0.053 4.287 4.340 0.000 0.000 0.258 426 L C 1.755 178.627 176.870 0.004 0.000 1.146 426 L CA -0.308 54.534 54.840 0.005 0.000 0.922 426 L CB -0.761 41.300 42.059 0.004 0.000 1.138 426 L HN 0.205 nan 8.230 nan 0.000 0.431 427 A N -0.632 122.191 122.820 0.005 0.000 2.172 427 A HA -0.143 4.177 4.320 0.000 0.000 0.216 427 A C 1.757 179.343 177.584 0.003 0.000 1.154 427 A CA 1.206 53.246 52.037 0.004 0.000 0.701 427 A CB -0.152 18.851 19.000 0.005 0.000 0.789 427 A HN 0.399 nan 8.150 nan 0.000 0.465 428 D N -1.184 119.218 120.400 0.003 0.000 2.389 428 D HA 0.105 4.745 4.640 0.000 0.000 0.206 428 D C 0.297 176.598 176.300 0.001 0.000 1.055 428 D CA -0.230 53.771 54.000 0.002 0.000 0.856 428 D CB 0.060 40.861 40.800 0.002 0.000 0.957 428 D HN 0.345 nan 8.370 nan 0.000 0.509 429 L N 2.255 123.479 121.223 0.001 0.000 2.540 429 L HA 0.019 4.359 4.340 0.000 0.000 0.276 429 L C 0.161 177.031 176.870 0.001 0.000 1.212 429 L CA 0.738 55.579 54.840 0.001 0.000 0.893 429 L CB 0.060 42.119 42.059 0.001 0.000 1.138 429 L HN -0.166 nan 8.230 nan 0.000 0.491 430 R N 3.123 123.623 120.500 0.000 0.000 2.855 430 R HA 0.719 5.059 4.340 0.000 0.000 0.266 430 R C -0.252 176.048 176.300 -0.001 0.000 1.034 430 R CA -0.335 55.765 56.100 -0.000 0.000 0.944 430 R CB 1.496 31.796 30.300 -0.000 0.000 1.219 430 R HN 0.800 nan 8.270 nan 0.000 0.474 431 G N -0.353 108.447 108.800 -0.001 0.000 3.212 431 G HA2 0.225 4.185 3.960 0.000 0.000 0.188 431 G HA3 0.225 4.185 3.960 0.000 0.000 0.188 431 G C 0.026 174.925 174.900 -0.001 0.000 1.254 431 G CA -0.186 44.914 45.100 -0.001 0.000 0.957 431 G HN 0.412 nan 8.290 nan 0.000 0.596 432 Q N -0.392 119.407 119.800 -0.001 0.000 2.250 432 Q HA 0.113 4.453 4.340 0.000 0.000 0.200 432 Q C -0.095 175.904 176.000 -0.002 0.000 0.941 432 Q CA 0.680 56.482 55.803 -0.002 0.000 0.872 432 Q CB 0.151 28.888 28.738 -0.002 0.000 0.965 432 Q HN 0.589 nan 8.270 nan 0.000 0.480 433 N N -1.552 117.147 118.700 -0.002 0.000 2.321 433 N HA 0.397 5.137 4.740 0.000 0.000 0.290 433 N C -0.046 175.463 175.510 -0.002 0.000 1.212 433 N CA -0.029 53.020 53.050 -0.002 0.000 0.767 433 N CB 0.718 39.203 38.487 -0.002 0.000 1.494 433 N HN -0.074 nan 8.380 nan 0.000 0.479 434 A N 0.439 123.258 122.820 -0.002 0.000 1.915 434 A HA -0.257 4.063 4.320 0.000 0.000 0.220 434 A C 1.010 178.593 177.584 -0.001 0.000 1.198 434 A CA 2.076 54.113 52.037 -0.001 0.000 0.647 434 A CB -0.989 18.011 19.000 -0.001 0.000 0.825 434 A HN 0.755 nan 8.150 nan 0.000 0.456 435 D N -1.196 119.203 120.400 -0.002 0.000 2.403 435 D HA -0.053 4.587 4.640 0.000 0.000 0.227 435 D C 1.653 177.952 176.300 -0.002 0.000 0.995 435 D CA 0.963 54.962 54.000 -0.002 0.000 0.928 435 D CB -0.020 40.778 40.800 -0.003 0.000 0.887 435 D HN 0.734 nan 8.370 nan 0.000 0.529 436 Q N -0.989 118.810 119.800 -0.001 0.000 2.404 436 Q HA 0.091 4.431 4.340 0.000 0.000 0.262 436 Q C 1.395 177.395 176.000 -0.001 0.000 0.846 436 Q CA -0.223 55.580 55.803 -0.001 0.000 0.978 436 Q CB 0.530 29.267 28.738 -0.001 0.000 1.156 436 Q HN 0.024 nan 8.270 nan 0.000 0.548 437 N N 0.195 118.895 118.700 -0.001 0.000 2.223 437 N HA -0.122 4.618 4.740 0.000 0.000 0.185 437 N C 1.658 177.168 175.510 -0.000 0.000 1.016 437 N CA 1.052 54.102 53.050 -0.000 0.000 0.863 437 N CB 0.037 38.524 38.487 -0.000 0.000 0.983 437 N HN 0.049 nan 8.380 nan 0.000 0.429 438 V N 0.620 120.534 119.914 -0.000 0.000 2.548 438 V HA -0.056 4.064 4.120 0.000 0.000 0.249 438 V C 2.299 178.394 176.094 0.000 0.000 1.055 438 V CA 1.687 63.987 62.300 0.000 0.000 1.065 438 V CB -0.972 30.851 31.823 -0.000 0.000 0.681 438 V HN 0.313 nan 8.190 nan 0.000 0.462 439 G N -0.460 108.340 108.800 0.000 0.000 2.535 439 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 439 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 439 G C 1.391 176.291 174.900 0.001 0.000 1.122 439 G CA 0.750 45.850 45.100 0.000 0.000 0.769 439 G HN 0.509 nan 8.290 nan 0.000 0.549 440 I N -0.513 120.058 120.570 0.001 0.000 2.834 440 I HA 0.050 4.220 4.170 0.000 0.000 0.239 440 I C 2.392 178.509 176.117 0.001 0.000 1.073 440 I CA 0.175 61.476 61.300 0.001 0.000 1.459 440 I CB -0.128 37.873 38.000 0.000 0.000 1.288 440 I HN -0.162 nan 8.210 nan 0.000 0.455 441 K N 1.023 121.423 120.400 0.001 0.000 2.163 441 K HA -0.197 4.123 4.320 0.000 0.000 0.210 441 K C 2.064 178.665 176.600 0.001 0.000 1.048 441 K CA 1.228 57.516 56.287 0.001 0.000 0.928 441 K CB -1.009 31.492 32.500 0.001 0.000 0.716 441 K HN 0.200 nan 8.250 nan 0.000 0.459 442 V N 1.183 121.098 119.914 0.001 0.000 2.261 442 V HA -0.240 3.880 4.120 0.000 0.000 0.246 442 V C 2.406 178.501 176.094 0.002 0.000 1.047 442 V CA 2.022 64.323 62.300 0.002 0.000 1.015 442 V CB -0.712 31.112 31.823 0.002 0.000 0.642 442 V HN 0.369 nan 8.190 nan 0.000 0.446 443 A N -0.837 121.984 122.820 0.002 0.000 2.070 443 A HA -0.095 4.225 4.320 0.000 0.000 0.220 443 A C 2.131 179.716 177.584 0.002 0.000 1.159 443 A CA 1.522 53.561 52.037 0.003 0.000 0.656 443 A CB -0.361 18.640 19.000 0.002 0.000 0.800 443 A HN 0.540 nan 8.150 nan 0.000 0.453 444 L N -1.600 119.624 121.223 0.002 0.000 2.071 444 L HA -0.010 4.330 4.340 0.000 0.000 0.201 444 L C 2.630 179.501 176.870 0.002 0.000 1.076 444 L CA 1.230 56.071 54.840 0.003 0.000 0.755 444 L CB -0.593 41.468 42.059 0.003 0.000 0.915 444 L HN 0.370 nan 8.230 nan 0.000 0.445 445 R N 0.924 121.425 120.500 0.002 0.000 2.211 445 R HA -0.179 4.161 4.340 0.000 0.000 0.240 445 R C 1.708 178.007 176.300 -0.000 0.000 1.144 445 R CA 1.333 57.434 56.100 0.000 0.000 0.992 445 R CB -0.106 30.194 30.300 0.000 0.000 0.869 445 R HN 0.384 nan 8.270 nan 0.000 0.462 446 A N -0.391 122.430 122.820 0.001 0.000 2.307 446 A HA 0.119 4.439 4.320 0.000 0.000 0.218 446 A C 1.494 179.079 177.584 0.001 0.000 1.228 446 A CA 0.026 52.064 52.037 0.001 0.000 0.857 446 A CB 0.050 19.052 19.000 0.003 0.000 0.897 446 A HN 0.322 nan 8.150 nan 0.000 0.495 447 M N -1.472 118.128 119.600 0.001 0.000 2.461 447 M HA 0.113 4.593 4.480 0.000 0.000 0.255 447 M C 1.081 177.380 176.300 -0.001 0.000 1.137 447 M CA 0.422 55.723 55.300 0.002 0.000 1.086 447 M CB 0.157 32.758 32.600 0.003 0.000 1.356 447 M HN 0.334 nan 8.290 nan 0.000 0.487 448 E N 1.115 121.313 120.200 -0.003 0.000 2.511 448 E HA 0.026 4.376 4.350 0.000 0.000 0.196 448 E C 1.742 178.334 176.600 -0.013 0.000 1.066 448 E CA 0.225 56.620 56.400 -0.007 0.000 0.871 448 E CB 0.130 29.826 29.700 -0.007 0.000 0.863 448 E HN 0.456 nan 8.360 nan 0.000 0.520 449 A N 2.103 124.917 122.820 -0.009 0.000 1.826 449 A HA -0.056 4.264 4.320 0.000 0.000 0.214 449 A C -0.379 177.196 177.584 -0.015 0.000 1.212 449 A CA 0.719 52.749 52.037 -0.012 0.000 0.605 449 A CB -1.483 17.514 19.000 -0.006 0.000 0.861 449 A HN 0.079 nan 8.150 nan 0.000 0.447 450 P HA -0.220 nan 4.420 nan 0.000 0.219 450 P C 1.683 178.971 177.300 -0.021 0.000 1.158 450 P CA 1.500 64.594 63.100 -0.011 0.000 0.895 450 P CB -0.082 31.616 31.700 -0.003 0.000 0.792 451 L N -0.704 120.503 121.223 -0.026 0.000 1.961 451 L HA -0.111 4.229 4.340 0.000 0.000 0.209 451 L C 2.417 179.246 176.870 -0.068 0.000 1.075 451 L CA 1.800 56.612 54.840 -0.046 0.000 0.749 451 L CB -0.887 41.145 42.059 -0.046 0.000 0.890 451 L HN -0.280 nan 8.230 nan 0.000 0.433 452 R N -1.017 119.447 120.500 -0.061 0.000 2.228 452 R HA -0.302 4.038 4.340 0.000 0.000 0.259 452 R C 2.246 178.509 176.300 -0.061 0.000 1.183 452 R CA 1.882 57.943 56.100 -0.064 0.000 1.002 452 R CB -0.320 29.955 30.300 -0.042 0.000 0.879 452 R HN 0.488 nan 8.270 nan 0.000 0.467 453 Q N 0.542 120.313 119.800 -0.047 0.000 1.984 453 Q HA -0.008 4.332 4.340 0.000 0.000 0.196 453 Q C 1.885 177.858 176.000 -0.045 0.000 0.975 453 Q CA 1.438 57.218 55.803 -0.038 0.000 0.827 453 Q CB -0.065 28.659 28.738 -0.024 0.000 0.894 453 Q HN 0.334 nan 8.270 nan 0.000 0.438 454 I N -0.030 120.514 120.570 -0.044 0.000 2.315 454 I HA -0.239 3.931 4.170 0.000 0.000 0.251 454 I C 1.931 178.010 176.117 -0.063 0.000 1.125 454 I CA 0.854 62.131 61.300 -0.038 0.000 1.392 454 I CB -0.580 37.406 38.000 -0.023 0.000 1.065 454 I HN 0.015 nan 8.210 nan 0.000 0.424 455 V N 0.909 120.750 119.914 -0.120 0.000 2.867 455 V HA -0.202 3.918 4.120 0.000 0.000 0.260 455 V C 2.208 178.236 176.094 -0.111 0.000 1.099 455 V CA 1.324 63.510 62.300 -0.191 0.000 1.122 455 V CB -0.357 31.299 31.823 -0.277 0.000 0.708 455 V HN 0.371 nan 8.190 nan 0.000 0.490 456 L N 0.136 121.316 121.223 -0.072 0.000 2.298 456 L HA 0.191 4.531 4.340 0.000 0.000 0.209 456 L C 1.814 178.666 176.870 -0.030 0.000 1.084 456 L CA 1.318 56.131 54.840 -0.046 0.000 0.816 456 L CB -0.477 41.559 42.059 -0.037 0.000 0.967 456 L HN 0.253 nan 8.230 nan 0.000 0.460 457 N N -1.222 117.463 118.700 -0.026 0.000 2.575 457 N HA -0.057 4.683 4.740 0.000 0.000 0.192 457 N C 0.665 176.170 175.510 -0.008 0.000 1.200 457 N CA 0.723 53.765 53.050 -0.014 0.000 0.897 457 N CB -0.356 38.124 38.487 -0.011 0.000 0.990 457 N HN 0.381 nan 8.380 nan 0.000 0.449 458 C N -1.587 117.706 119.300 -0.011 0.000 3.525 458 C HA 0.399 4.859 4.460 0.000 0.000 0.289 458 C C 1.629 176.619 174.990 0.000 0.000 1.496 458 C CA -0.357 58.663 59.018 0.003 0.000 1.804 458 C CB -0.433 27.319 27.740 0.021 0.000 2.708 458 C HN 0.472 nan 8.230 nan 0.000 0.642 459 G N 1.780 110.575 108.800 -0.009 0.000 2.180 459 G HA2 -0.212 3.748 3.960 0.000 0.000 0.263 459 G HA3 -0.212 3.748 3.960 0.000 0.000 0.263 459 G C -0.256 174.639 174.900 -0.008 0.000 0.989 459 G CA 0.535 45.631 45.100 -0.007 0.000 0.692 459 G HN 0.573 nan 8.290 nan 0.000 0.526 460 E N 0.916 121.105 120.200 -0.018 0.000 2.156 460 E HA 0.280 4.630 4.350 0.000 0.000 0.279 460 E C 0.421 176.993 176.600 -0.047 0.000 0.965 460 E CA -0.554 55.833 56.400 -0.022 0.000 0.789 460 E CB 0.788 30.476 29.700 -0.020 0.000 1.098 460 E HN 0.572 nan 8.360 nan 0.000 0.397 461 E N 4.213 124.397 120.200 -0.027 0.000 2.757 461 E HA -0.095 4.255 4.350 0.000 0.000 0.238 461 E C -1.561 175.006 176.600 -0.055 0.000 1.057 461 E CA -0.826 55.556 56.400 -0.029 0.000 0.952 461 E CB 0.223 29.918 29.700 -0.008 0.000 0.934 461 E HN 0.205 nan 8.360 nan 0.000 0.518 462 P HA -0.146 nan 4.420 nan 0.000 0.219 462 P C 1.025 178.290 177.300 -0.058 0.000 1.150 462 P CA 0.833 63.880 63.100 -0.088 0.000 0.814 462 P CB 0.307 31.964 31.700 -0.073 0.000 0.787 463 S N -0.358 115.321 115.700 -0.035 0.000 2.381 463 S HA -0.178 4.292 4.470 0.000 0.000 0.230 463 S C 1.918 176.511 174.600 -0.011 0.000 1.052 463 S CA 1.859 60.048 58.200 -0.018 0.000 1.068 463 S CB -1.578 61.616 63.200 -0.010 0.000 0.918 463 S HN -0.001 nan 8.310 nan 0.000 0.448 464 V N 1.225 121.135 119.914 -0.007 0.000 2.278 464 V HA -0.072 4.048 4.120 0.000 0.000 0.238 464 V C 2.351 178.461 176.094 0.027 0.000 1.039 464 V CA 1.197 63.508 62.300 0.017 0.000 1.017 464 V CB -1.009 30.837 31.823 0.038 0.000 0.657 464 V HN 0.357 nan 8.190 nan 0.000 0.462 465 V N 0.774 120.691 119.914 0.004 0.000 2.353 465 V HA -0.403 3.717 4.120 0.000 0.000 0.260 465 V C 2.623 178.720 176.094 0.005 0.000 1.091 465 V CA 2.527 64.820 62.300 -0.012 0.000 1.088 465 V CB -1.351 30.250 31.823 -0.369 0.000 0.672 465 V HN 0.597 nan 8.190 nan 0.000 0.455 466 A N 0.198 122.997 122.820 -0.035 0.000 1.840 466 A HA -0.243 4.077 4.320 0.000 0.000 0.214 466 A C 2.056 179.647 177.584 0.013 0.000 1.198 466 A CA 1.917 53.943 52.037 -0.018 0.000 0.608 466 A CB -0.896 18.087 19.000 -0.029 0.000 0.839 466 A HN 0.618 nan 8.150 nan 0.000 0.443 467 N N -0.557 118.150 118.700 0.012 0.000 2.096 467 N HA -0.186 4.554 4.740 0.000 0.000 0.195 467 N C 1.605 177.131 175.510 0.027 0.000 1.017 467 N CA 2.699 55.760 53.050 0.018 0.000 0.870 467 N CB -0.488 38.008 38.487 0.015 0.000 1.024 467 N HN 0.386 nan 8.380 nan 0.000 0.434 468 T N -0.819 113.756 114.554 0.034 0.000 2.812 468 T HA -0.014 4.336 4.350 0.000 0.000 0.264 468 T C 1.844 176.562 174.700 0.030 0.000 1.042 468 T CA 1.098 63.205 62.100 0.011 0.000 1.140 468 T CB -0.248 68.593 68.868 -0.045 0.000 0.870 468 T HN 0.066 nan 8.240 nan 0.000 0.445 469 V N 1.452 121.392 119.914 0.043 0.000 2.490 469 V HA -0.142 3.978 4.120 0.000 0.000 0.250 469 V C 2.398 178.542 176.094 0.083 0.000 1.061 469 V CA 1.481 63.793 62.300 0.019 0.000 1.064 469 V CB -0.449 31.388 31.823 0.023 0.000 0.670 469 V HN 0.456 nan 8.190 nan 0.000 0.461 470 K N 0.396 120.833 120.400 0.062 0.000 2.062 470 K HA -0.042 4.278 4.320 0.000 0.000 0.205 470 K C 1.996 178.638 176.600 0.069 0.000 1.051 470 K CA 1.227 57.549 56.287 0.058 0.000 0.941 470 K CB -0.578 31.943 32.500 0.034 0.000 0.719 470 K HN 0.533 nan 8.250 nan 0.000 0.440 471 G N 0.709 109.549 108.800 0.065 0.000 2.894 471 G HA2 -0.029 3.931 3.960 0.000 0.000 0.203 471 G HA3 -0.029 3.931 3.960 0.000 0.000 0.203 471 G C 0.432 175.368 174.900 0.060 0.000 1.173 471 G CA 0.642 45.773 45.100 0.051 0.000 0.854 471 G HN 0.373 nan 8.290 nan 0.000 0.510 472 G N -0.469 108.398 108.800 0.110 0.000 3.291 472 G HA2 0.617 4.577 3.960 0.000 0.000 0.173 472 G HA3 0.617 4.577 3.960 0.000 0.000 0.173 472 G C -1.300 173.645 174.900 0.076 0.000 1.099 472 G CA 0.137 45.284 45.100 0.079 0.000 0.794 472 G HN 0.400 nan 8.290 nan 0.000 0.651 473 D N -3.029 117.429 120.400 0.097 0.000 2.808 473 D HA 0.525 5.165 4.640 0.000 0.000 0.294 473 D C 0.401 176.757 176.300 0.093 0.000 1.278 473 D CA 0.660 54.706 54.000 0.077 0.000 0.756 473 D CB 0.384 41.201 40.800 0.029 0.000 1.271 473 D HN 1.953 nan 8.370 nan 0.000 0.425 474 G N 0.158 109.002 108.800 0.074 0.000 2.553 474 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 474 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 474 G C -0.182 174.780 174.900 0.103 0.000 1.277 474 G CA 0.040 45.184 45.100 0.074 0.000 0.910 474 G HN 0.790 nan 8.290 nan 0.000 0.576 475 N N 0.010 118.774 118.700 0.106 0.000 2.322 475 N HA 0.184 4.924 4.740 0.000 0.000 0.216 475 N C 0.063 175.670 175.510 0.161 0.000 1.144 475 N CA -0.163 52.951 53.050 0.106 0.000 0.830 475 N CB 0.171 38.703 38.487 0.076 0.000 1.034 475 N HN 0.486 nan 8.380 nan 0.000 0.484 476 Y N 1.437 121.765 120.300 0.048 0.000 2.537 476 Y HA 0.301 4.851 4.550 0.000 0.000 0.339 476 Y C 0.578 176.543 175.900 0.107 0.000 1.066 476 Y CA -0.230 57.910 58.100 0.068 0.000 1.357 476 Y CB 0.026 38.513 38.460 0.045 0.000 1.175 476 Y HN -0.024 nan 8.280 nan 0.000 0.525 477 G N 4.590 113.300 108.800 -0.151 0.000 3.247 477 G HA2 0.309 4.269 3.960 0.000 0.000 0.226 477 G HA3 0.309 4.269 3.960 0.000 0.000 0.226 477 G C -2.196 172.676 174.900 -0.046 0.000 1.220 477 G CA -0.858 44.167 45.100 -0.125 0.000 0.875 477 G HN 0.595 nan 8.290 nan 0.000 0.606 478 Y N 0.882 121.103 120.300 -0.132 0.000 2.373 478 Y HA 0.548 5.098 4.550 0.000 0.000 0.336 478 Y C -0.621 175.154 175.900 -0.208 0.000 0.979 478 Y CA -1.195 56.738 58.100 -0.278 0.000 1.080 478 Y CB 1.795 40.037 38.460 -0.364 0.000 1.190 478 Y HN 0.441 nan 8.280 nan 0.000 0.446 479 N N 4.492 122.931 118.700 -0.435 0.000 2.411 479 N HA 0.196 4.936 4.740 0.000 0.000 0.259 479 N C 0.563 175.893 175.510 -0.299 0.000 1.103 479 N CA 0.789 53.681 53.050 -0.264 0.000 0.954 479 N CB 1.784 40.122 38.487 -0.248 0.000 1.085 479 N HN 0.981 nan 8.380 nan 0.000 0.485 480 A N 4.635 127.473 122.820 0.031 0.000 1.865 480 A HA -0.128 4.192 4.320 0.000 0.000 0.217 480 A C 2.081 179.673 177.584 0.013 0.000 1.191 480 A CA 2.075 54.200 52.037 0.146 0.000 0.623 480 A CB -1.067 17.993 19.000 0.100 0.000 0.826 480 A HN 0.759 nan 8.150 nan 0.000 0.444 481 A N -0.512 122.288 122.820 -0.034 0.000 1.865 481 A HA -0.148 4.172 4.320 0.000 0.000 0.217 481 A C 2.481 180.015 177.584 -0.083 0.000 1.191 481 A CA 2.910 54.920 52.037 -0.045 0.000 0.623 481 A CB -1.488 17.489 19.000 -0.038 0.000 0.826 481 A HN 0.897 nan 8.150 nan 0.000 0.444 482 T N -3.643 110.828 114.554 -0.138 0.000 3.055 482 T HA 0.033 4.383 4.350 0.000 0.000 0.265 482 T C 0.557 175.124 174.700 -0.222 0.000 1.111 482 T CA 1.088 63.095 62.100 -0.156 0.000 1.118 482 T CB -0.369 68.407 68.868 -0.153 0.000 0.909 482 T HN 0.597 nan 8.240 nan 0.000 0.501 483 E N 0.515 120.497 120.200 -0.365 0.000 3.070 483 E HA -0.127 4.223 4.350 0.000 0.000 0.285 483 E C -0.813 175.433 176.600 -0.589 0.000 0.972 483 E CA 0.763 56.883 56.400 -0.467 0.000 0.915 483 E CB -1.166 28.445 29.700 -0.149 0.000 1.466 483 E HN 0.688 nan 8.360 nan 0.000 0.432 484 E N -0.437 119.373 120.200 -0.649 0.000 2.293 484 E HA 0.396 4.746 4.350 0.000 0.000 0.270 484 E C -0.247 176.063 176.600 -0.483 0.000 0.879 484 E CA -0.620 55.520 56.400 -0.432 0.000 0.756 484 E CB 1.002 30.601 29.700 -0.169 0.000 1.208 484 E HN -0.016 nan 8.360 nan 0.000 0.428 485 Y N 0.514 120.703 120.300 -0.185 0.000 2.314 485 Y HA 0.580 5.130 4.550 0.000 0.000 0.359 485 Y C 1.518 177.411 175.900 -0.011 0.000 1.360 485 Y CA 0.793 58.814 58.100 -0.132 0.000 1.697 485 Y CB 0.535 38.951 38.460 -0.073 0.000 1.630 485 Y HN 0.727 nan 8.280 nan 0.000 0.583 486 G N -0.296 108.677 108.800 0.288 0.000 2.302 486 G HA2 -0.122 3.838 3.960 0.000 0.000 0.276 486 G HA3 -0.122 3.838 3.960 0.000 0.000 0.276 486 G C -1.645 173.405 174.900 0.250 0.000 1.316 486 G CA -1.024 44.250 45.100 0.290 0.000 0.988 486 G HN 0.636 nan 8.290 nan 0.000 0.479 487 N N 1.225 120.028 118.700 0.171 0.000 2.401 487 N HA 0.157 4.897 4.740 0.000 0.000 0.255 487 N C 1.864 177.421 175.510 0.078 0.000 1.110 487 N CA -0.444 52.684 53.050 0.131 0.000 0.949 487 N CB 0.635 39.178 38.487 0.093 0.000 1.110 487 N HN 0.434 nan 8.380 nan 0.000 0.490 488 M N 3.426 123.068 119.600 0.070 0.000 2.267 488 M HA -0.148 4.332 4.480 0.000 0.000 0.263 488 M C 1.472 177.792 176.300 0.032 0.000 1.063 488 M CA 0.918 56.242 55.300 0.039 0.000 1.090 488 M CB -0.420 32.202 32.600 0.037 0.000 1.392 488 M HN 0.549 nan 8.290 nan 0.000 0.422 489 I N 0.176 120.769 120.570 0.039 0.000 2.277 489 I HA -0.209 3.961 4.170 0.000 0.000 0.243 489 I C 1.880 178.012 176.117 0.024 0.000 1.094 489 I CA 1.224 62.541 61.300 0.029 0.000 1.393 489 I CB -1.290 36.728 38.000 0.030 0.000 1.078 489 I HN 0.215 nan 8.210 nan 0.000 0.417 490 D N 0.825 121.242 120.400 0.029 0.000 2.117 490 D HA -0.137 4.503 4.640 0.000 0.000 0.197 490 D C 2.198 178.508 176.300 0.016 0.000 0.987 490 D CA 1.101 55.115 54.000 0.023 0.000 0.829 490 D CB -0.143 40.674 40.800 0.028 0.000 0.961 490 D HN 0.288 nan 8.370 nan 0.000 0.460 491 M N -0.361 119.249 119.600 0.017 0.000 2.700 491 M HA 0.045 4.525 4.480 0.000 0.000 0.249 491 M C 1.051 177.352 176.300 0.001 0.000 1.082 491 M CA 0.786 56.089 55.300 0.004 0.000 1.077 491 M CB -0.013 32.585 32.600 -0.003 0.000 1.477 491 M HN 0.087 nan 8.290 nan 0.000 0.529 492 G N 1.994 110.798 108.800 0.007 0.000 2.160 492 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 492 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 492 G C 0.002 174.905 174.900 0.006 0.000 1.008 492 G CA -0.201 44.903 45.100 0.006 0.000 0.724 492 G HN 0.533 nan 8.290 nan 0.000 0.514 493 I N 0.831 121.405 120.570 0.007 0.000 2.388 493 I HA 0.575 4.745 4.170 0.000 0.000 0.281 493 I C 0.140 176.266 176.117 0.014 0.000 1.046 493 I CA -0.844 60.461 61.300 0.008 0.000 1.187 493 I CB 0.620 38.623 38.000 0.005 0.000 1.351 493 I HN 0.264 nan 8.210 nan 0.000 0.472 494 L N 3.741 124.973 121.223 0.014 0.000 2.710 494 L HA 0.709 5.049 4.340 0.000 0.000 0.260 494 L C -1.733 175.147 176.870 0.015 0.000 0.993 494 L CA -0.797 54.052 54.840 0.016 0.000 0.877 494 L CB 1.786 43.855 42.059 0.017 0.000 1.461 494 L HN 0.109 nan 8.230 nan 0.000 0.413 495 D N -0.275 120.135 120.400 0.016 0.000 2.575 495 D HA 0.521 5.161 4.640 0.000 0.000 0.236 495 D C -2.827 173.484 176.300 0.018 0.000 1.075 495 D CA -1.264 52.746 54.000 0.017 0.000 0.860 495 D CB 2.206 43.015 40.800 0.016 0.000 1.475 495 D HN 0.353 nan 8.370 nan 0.000 0.474 496 P HA -0.003 nan 4.420 nan 0.000 0.269 496 P C 0.872 178.182 177.300 0.016 0.000 1.211 496 P CA 0.150 63.261 63.100 0.020 0.000 0.781 496 P CB 0.613 32.329 31.700 0.026 0.000 0.877 497 T N 0.906 115.468 114.554 0.013 0.000 2.812 497 T HA -0.139 4.211 4.350 0.000 0.000 0.264 497 T C 1.640 176.344 174.700 0.006 0.000 1.042 497 T CA 1.065 63.170 62.100 0.009 0.000 1.140 497 T CB -0.383 68.488 68.868 0.006 0.000 0.870 497 T HN 0.479 nan 8.240 nan 0.000 0.445 498 K N 0.910 121.314 120.400 0.008 0.000 2.049 498 K HA -0.234 4.086 4.320 0.000 0.000 0.219 498 K C 2.389 178.993 176.600 0.007 0.000 1.056 498 K CA 2.258 58.549 56.287 0.006 0.000 0.946 498 K CB -0.651 31.859 32.500 0.017 0.000 0.723 498 K HN 0.312 nan 8.250 nan 0.000 0.453 499 V N -0.240 119.685 119.914 0.018 0.000 2.261 499 V HA -0.197 3.923 4.120 0.000 0.000 0.246 499 V C 1.780 177.883 176.094 0.015 0.000 1.047 499 V CA 2.577 64.891 62.300 0.023 0.000 1.015 499 V CB -1.085 30.755 31.823 0.028 0.000 0.642 499 V HN 0.431 nan 8.190 nan 0.000 0.446 500 T N 0.107 114.668 114.554 0.011 0.000 2.946 500 T HA -0.158 4.192 4.350 0.000 0.000 0.271 500 T C 1.784 176.483 174.700 -0.003 0.000 1.104 500 T CA 1.988 64.093 62.100 0.008 0.000 1.114 500 T CB -0.393 68.480 68.868 0.008 0.000 0.867 500 T HN 0.698 nan 8.240 nan 0.000 0.513 501 R N 0.846 121.339 120.500 -0.013 0.000 2.046 501 R HA 0.007 4.347 4.340 0.000 0.000 0.223 501 R C 2.634 178.896 176.300 -0.063 0.000 1.179 501 R CA 1.277 57.355 56.100 -0.036 0.000 0.952 501 R CB -0.510 29.764 30.300 -0.043 0.000 0.843 501 R HN 0.144 nan 8.270 nan 0.000 0.439 502 S N 0.929 116.584 115.700 -0.075 0.000 2.393 502 S HA -0.317 4.153 4.470 0.000 0.000 0.235 502 S C 2.055 176.632 174.600 -0.038 0.000 1.061 502 S CA 1.847 59.971 58.200 -0.128 0.000 1.129 502 S CB -0.676 62.521 63.200 -0.005 0.000 1.011 502 S HN 0.617 nan 8.310 nan 0.000 0.436 503 A N 0.747 123.592 122.820 0.041 0.000 1.948 503 A HA -0.128 4.192 4.320 0.000 0.000 0.220 503 A C 2.143 179.753 177.584 0.044 0.000 1.177 503 A CA 1.833 53.914 52.037 0.072 0.000 0.636 503 A CB -0.670 18.361 19.000 0.050 0.000 0.815 503 A HN 0.443 nan 8.150 nan 0.000 0.449 504 L N -0.490 120.735 121.223 0.004 0.000 2.156 504 L HA -0.123 4.217 4.340 0.000 0.000 0.208 504 L C 2.391 179.252 176.870 -0.014 0.000 1.095 504 L CA 2.000 56.838 54.840 -0.002 0.000 0.770 504 L CB -0.531 41.521 42.059 -0.012 0.000 0.914 504 L HN 0.511 nan 8.230 nan 0.000 0.439 505 Q N -1.684 118.077 119.800 -0.066 0.000 1.984 505 Q HA -0.166 4.174 4.340 0.000 0.000 0.196 505 Q C 2.190 178.173 176.000 -0.029 0.000 0.975 505 Q CA 1.654 57.395 55.803 -0.103 0.000 0.827 505 Q CB -0.485 28.111 28.738 -0.238 0.000 0.894 505 Q HN 0.417 nan 8.270 nan 0.000 0.438 506 Y N 1.028 121.330 120.300 0.003 0.000 2.193 506 Y HA -0.254 4.296 4.550 0.000 0.000 0.285 506 Y C 2.454 178.355 175.900 0.001 0.000 1.166 506 Y CA 0.954 59.055 58.100 0.002 0.000 1.181 506 Y CB -0.985 37.476 38.460 0.002 0.000 0.976 506 Y HN 0.186 nan 8.280 nan 0.000 0.520 507 A N -0.055 122.860 122.820 0.159 0.000 1.883 507 A HA -0.152 4.168 4.320 0.000 0.000 0.217 507 A C 2.542 180.165 177.584 0.065 0.000 1.186 507 A CA 2.118 54.208 52.037 0.088 0.000 0.624 507 A CB -1.278 17.757 19.000 0.058 0.000 0.822 507 A HN 0.402 nan 8.150 nan 0.000 0.444 508 A N -0.663 122.189 122.820 0.052 0.000 1.865 508 A HA -0.133 4.187 4.320 0.000 0.000 0.217 508 A C 2.456 180.066 177.584 0.043 0.000 1.191 508 A CA 2.353 54.410 52.037 0.034 0.000 0.623 508 A CB -1.242 17.768 19.000 0.016 0.000 0.826 508 A HN 0.677 nan 8.150 nan 0.000 0.444 509 S N -0.593 115.147 115.700 0.067 0.000 2.427 509 S HA -0.223 4.247 4.470 0.000 0.000 0.231 509 S C 1.903 176.536 174.600 0.056 0.000 1.045 509 S CA 2.381 60.625 58.200 0.074 0.000 1.154 509 S CB -0.943 62.339 63.200 0.138 0.000 1.093 509 S HN 0.403 nan 8.310 nan 0.000 0.422 510 V N 2.876 122.826 119.914 0.061 0.000 2.215 510 V HA -0.292 3.828 4.120 0.000 0.000 0.249 510 V C 2.927 179.037 176.094 0.025 0.000 1.054 510 V CA 2.461 64.783 62.300 0.036 0.000 1.012 510 V CB -1.715 30.127 31.823 0.030 0.000 0.639 510 V HN 0.753 nan 8.190 nan 0.000 0.448 511 A N 0.205 123.040 122.820 0.025 0.000 1.954 511 A HA -0.301 4.019 4.320 0.000 0.000 0.222 511 A C 2.351 179.943 177.584 0.014 0.000 1.199 511 A CA 2.785 54.833 52.037 0.017 0.000 0.657 511 A CB -1.563 17.448 19.000 0.017 0.000 0.823 511 A HN 0.678 nan 8.150 nan 0.000 0.463 512 G N -0.258 108.552 108.800 0.017 0.000 2.587 512 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 512 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 512 G C 1.518 176.424 174.900 0.010 0.000 1.240 512 G CA 1.181 46.289 45.100 0.013 0.000 0.794 512 G HN 0.498 nan 8.290 nan 0.000 0.580 513 L N -0.212 121.019 121.223 0.013 0.000 2.030 513 L HA -0.273 4.067 4.340 0.000 0.000 0.222 513 L C 3.152 180.025 176.870 0.004 0.000 1.082 513 L CA 1.944 56.790 54.840 0.009 0.000 0.785 513 L CB -0.588 41.478 42.059 0.012 0.000 0.895 513 L HN 0.277 nan 8.230 nan 0.000 0.439 514 M N -0.589 119.013 119.600 0.004 0.000 2.159 514 M HA -0.189 4.291 4.480 0.000 0.000 0.263 514 M C 2.205 178.503 176.300 -0.003 0.000 1.063 514 M CA 1.740 57.039 55.300 -0.002 0.000 1.110 514 M CB -0.328 32.271 32.600 -0.001 0.000 1.374 514 M HN 0.231 nan 8.290 nan 0.000 0.411 515 I N -0.401 120.169 120.570 -0.000 0.000 2.830 515 I HA -0.139 4.031 4.170 0.000 0.000 0.263 515 I C 1.320 177.435 176.117 -0.003 0.000 1.230 515 I CA 0.961 62.260 61.300 -0.001 0.000 1.480 515 I CB -0.581 37.419 38.000 0.001 0.000 1.095 515 I HN 0.325 nan 8.210 nan 0.000 0.455 516 T N -2.578 111.974 114.554 -0.002 0.000 3.268 516 T HA 0.276 4.626 4.350 0.000 0.000 0.258 516 T C 0.216 174.913 174.700 -0.005 0.000 0.966 516 T CA -0.401 61.697 62.100 -0.004 0.000 0.952 516 T CB -0.217 68.650 68.868 -0.003 0.000 1.132 516 T HN -0.101 nan 8.240 nan 0.000 0.536 517 T N 1.476 116.027 114.554 -0.006 0.000 2.829 517 T HA 0.459 4.809 4.350 0.000 0.000 0.280 517 T C 0.261 174.959 174.700 -0.002 0.000 0.999 517 T CA -0.643 61.453 62.100 -0.006 0.000 0.983 517 T CB 2.114 70.975 68.868 -0.012 0.000 0.968 517 T HN 0.087 nan 8.240 nan 0.000 0.446 518 E N 0.347 120.552 120.200 0.007 0.000 2.541 518 E HA 0.190 4.540 4.350 0.000 0.000 0.219 518 E C -0.045 176.625 176.600 0.116 0.000 0.922 518 E CA 0.100 56.515 56.400 0.025 0.000 1.095 518 E CB 0.924 30.609 29.700 -0.024 0.000 1.112 518 E HN 0.553 nan 8.360 nan 0.000 0.516 519 C N 0.972 120.340 119.300 0.114 0.000 2.686 519 C HA 0.686 5.146 4.460 0.000 0.000 0.318 519 C C -1.292 173.725 174.990 0.045 0.000 1.160 519 C CA -0.581 58.573 59.018 0.227 0.000 1.396 519 C CB 0.359 28.303 27.740 0.341 0.000 1.924 519 C HN 0.105 nan 8.230 nan 0.000 0.471 520 M N 5.297 124.849 119.600 -0.079 0.000 2.395 520 M HA 0.558 5.038 4.480 0.000 0.000 0.307 520 M C -1.170 175.072 176.300 -0.097 0.000 1.091 520 M CA -0.631 54.565 55.300 -0.173 0.000 0.919 520 M CB 2.136 34.446 32.600 -0.483 0.000 1.662 520 M HN 0.367 nan 8.290 nan 0.000 0.440 521 V N 1.741 121.675 119.914 0.034 0.000 2.380 521 V HA 0.504 4.624 4.120 0.000 0.000 0.286 521 V C -0.347 175.838 176.094 0.152 0.000 1.015 521 V CA -0.309 62.051 62.300 0.099 0.000 0.834 521 V CB 1.747 33.611 31.823 0.069 0.000 1.009 521 V HN 0.972 nan 8.190 nan 0.000 0.428 522 T N 2.410 117.099 114.554 0.224 0.000 2.907 522 T HA 0.485 4.835 4.350 0.000 0.000 0.290 522 T C -0.487 174.232 174.700 0.033 0.000 1.066 522 T CA -0.475 61.703 62.100 0.131 0.000 1.012 522 T CB 1.780 70.738 68.868 0.151 0.000 1.184 522 T HN 0.627 nan 8.240 nan 0.000 0.522 523 D N 0.907 121.303 120.400 -0.006 0.000 2.352 523 D HA 0.299 4.939 4.640 0.000 0.000 0.238 523 D C -0.270 175.986 176.300 -0.073 0.000 1.286 523 D CA -0.039 53.943 54.000 -0.030 0.000 0.923 523 D CB 0.252 41.035 40.800 -0.029 0.000 1.146 523 D HN 0.187 nan 8.370 nan 0.000 0.471 524 L N 2.134 123.319 121.223 -0.064 0.000 2.334 524 L HA 0.287 4.627 4.340 0.000 0.000 0.277 524 L C -1.791 175.025 176.870 -0.090 0.000 1.075 524 L CA -1.944 52.847 54.840 -0.083 0.000 0.804 524 L CB 0.855 42.881 42.059 -0.055 0.000 1.174 524 L HN 0.304 nan 8.230 nan 0.000 0.438 525 P HA -0.064 nan 4.420 nan 0.000 0.314 525 P C -0.839 176.420 177.300 -0.068 0.000 1.521 525 P CA 0.767 63.806 63.100 -0.101 0.000 0.754 525 P CB -0.232 31.399 31.700 -0.115 0.000 1.692 526 K N 0.000 120.366 120.400 -0.057 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 526 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543