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 1oel_1_E DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT AVVNTIRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP 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 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 A N 1.572 124.390 122.820 -0.003 0.000 2.584 3 A HA 0.463 4.783 4.320 0.000 0.000 0.239 3 A C 0.371 177.955 177.584 -0.000 0.000 1.043 3 A CA 0.600 52.639 52.037 0.004 0.000 0.756 3 A CB -0.191 18.814 19.000 0.008 0.000 0.963 3 A HN 0.618 nan 8.150 nan 0.000 0.511 4 K N 1.260 121.664 120.400 0.008 0.000 2.211 4 K HA 0.454 4.774 4.320 0.000 0.000 0.237 4 K C -1.048 175.569 176.600 0.030 0.000 1.002 4 K CA -0.686 55.603 56.287 0.004 0.000 0.885 4 K CB 1.323 33.826 32.500 0.005 0.000 1.136 4 K HN 0.732 nan 8.250 nan 0.000 0.448 5 D N 0.927 121.353 120.400 0.043 0.000 2.408 5 D HA 0.339 4.979 4.640 0.000 0.000 0.243 5 D C -1.367 175.066 176.300 0.222 0.000 1.075 5 D CA -0.565 53.516 54.000 0.136 0.000 0.832 5 D CB 1.338 42.234 40.800 0.160 0.000 1.162 5 D HN 0.044 nan 8.370 nan 0.000 0.515 6 V N 4.215 124.217 119.914 0.148 0.000 2.495 6 V HA 0.488 4.608 4.120 0.000 0.000 0.298 6 V C 0.114 176.107 176.094 -0.169 0.000 1.031 6 V CA -0.755 61.540 62.300 -0.008 0.000 0.871 6 V CB 1.918 33.688 31.823 -0.088 0.000 0.988 6 V HN 0.378 nan 8.190 nan 0.000 0.432 7 K N 3.490 123.659 120.400 -0.385 0.000 2.318 7 K HA 0.760 5.080 4.320 0.000 0.000 0.249 7 K C -1.640 174.609 176.600 -0.584 0.000 0.942 7 K CA -0.496 55.510 56.287 -0.469 0.000 0.808 7 K CB 2.473 34.533 32.500 -0.734 0.000 1.189 7 K HN 0.453 nan 8.250 nan 0.000 0.428 8 F N -0.163 119.728 119.950 -0.100 0.000 2.593 8 F HA 0.435 4.962 4.527 0.000 0.000 0.320 8 F C 1.193 176.955 175.800 -0.063 0.000 1.060 8 F CA -0.045 57.920 58.000 -0.058 0.000 0.940 8 F CB 1.700 40.679 39.000 -0.036 0.000 1.268 8 F HN 0.812 nan 8.300 nan 0.000 0.475 9 G N 1.754 110.646 108.800 0.153 0.000 2.632 9 G HA2 -0.425 3.535 3.960 0.000 0.000 0.322 9 G HA3 -0.425 3.535 3.960 0.000 0.000 0.322 9 G C 0.906 175.817 174.900 0.020 0.000 1.326 9 G CA 0.952 46.095 45.100 0.072 0.000 0.986 9 G HN 0.829 nan 8.290 nan 0.000 0.541 10 N N 0.528 119.235 118.700 0.012 0.000 2.272 10 N HA -0.095 4.645 4.740 0.000 0.000 0.185 10 N C 1.597 177.089 175.510 -0.030 0.000 1.014 10 N CA 1.205 54.251 53.050 -0.007 0.000 0.870 10 N CB -0.164 38.321 38.487 -0.004 0.000 0.975 10 N HN 0.517 nan 8.380 nan 0.000 0.433 11 D N 0.780 121.155 120.400 -0.042 0.000 2.097 11 D HA -0.067 4.573 4.640 0.000 0.000 0.195 11 D C 1.943 178.152 176.300 -0.152 0.000 0.989 11 D CA 1.024 54.969 54.000 -0.092 0.000 0.827 11 D CB -0.279 40.458 40.800 -0.106 0.000 0.966 11 D HN 0.254 nan 8.370 nan 0.000 0.456 12 A N 0.238 122.962 122.820 -0.160 0.000 2.015 12 A HA 0.058 4.379 4.320 0.000 0.000 0.219 12 A C 2.261 179.798 177.584 -0.079 0.000 1.163 12 A CA 1.840 53.769 52.037 -0.180 0.000 0.646 12 A CB -0.922 17.990 19.000 -0.147 0.000 0.806 12 A HN 0.296 nan 8.150 nan 0.000 0.448 13 G N 0.208 108.979 108.800 -0.048 0.000 2.453 13 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 13 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 13 G C 1.667 176.557 174.900 -0.016 0.000 1.201 13 G CA 2.091 47.178 45.100 -0.020 0.000 0.784 13 G HN 0.989 nan 8.290 nan 0.000 0.545 14 V N -0.960 118.939 119.914 -0.024 0.000 2.469 14 V HA -0.114 4.006 4.120 0.000 0.000 0.251 14 V C 2.517 178.607 176.094 -0.007 0.000 1.064 14 V CA 2.259 64.550 62.300 -0.015 0.000 1.066 14 V CB -0.534 31.278 31.823 -0.019 0.000 0.667 14 V HN 0.088 nan 8.190 nan 0.000 0.461 15 K N 0.268 120.657 120.400 -0.019 0.000 2.002 15 K HA -0.011 4.309 4.320 0.000 0.000 0.209 15 K C 2.267 178.895 176.600 0.047 0.000 1.048 15 K CA 2.246 58.544 56.287 0.019 0.000 0.930 15 K CB -0.593 31.912 32.500 0.010 0.000 0.714 15 K HN 0.559 nan 8.250 nan 0.000 0.438 16 M N 0.324 119.946 119.600 0.037 0.000 2.117 16 M HA -0.161 4.319 4.480 0.000 0.000 0.262 16 M C 2.201 178.518 176.300 0.028 0.000 1.065 16 M CA 1.004 56.329 55.300 0.041 0.000 1.114 16 M CB -0.368 32.252 32.600 0.033 0.000 1.361 16 M HN 0.006 nan 8.290 nan 0.000 0.408 17 L N 0.768 122.002 121.223 0.018 0.000 2.042 17 L HA -0.183 4.157 4.340 0.000 0.000 0.210 17 L C 2.449 179.329 176.870 0.016 0.000 1.076 17 L CA 1.903 56.752 54.840 0.015 0.000 0.749 17 L CB -0.577 41.487 42.059 0.009 0.000 0.893 17 L HN 0.179 nan 8.230 nan 0.000 0.432 18 R N -0.940 119.571 120.500 0.019 0.000 2.075 18 R HA -0.066 4.274 4.340 0.000 0.000 0.232 18 R C 2.175 178.489 176.300 0.022 0.000 1.126 18 R CA 1.163 57.275 56.100 0.020 0.000 0.963 18 R CB -0.959 29.355 30.300 0.023 0.000 0.858 18 R HN 0.547 nan 8.270 nan 0.000 0.435 19 G N 0.432 109.249 108.800 0.029 0.000 2.422 19 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 19 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 19 G C 1.456 176.366 174.900 0.018 0.000 1.140 19 G CA 0.386 45.501 45.100 0.025 0.000 0.775 19 G HN 0.111 nan 8.290 nan 0.000 0.545 20 V N 1.305 121.230 119.914 0.018 0.000 2.453 20 V HA -0.126 3.995 4.120 0.000 0.000 0.247 20 V C 2.566 178.667 176.094 0.011 0.000 1.048 20 V CA 1.532 63.840 62.300 0.014 0.000 1.049 20 V CB -0.348 31.485 31.823 0.015 0.000 0.672 20 V HN 0.295 nan 8.190 nan 0.000 0.457 21 N N 0.295 119.002 118.700 0.012 0.000 2.166 21 N HA -0.117 4.623 4.740 0.000 0.000 0.186 21 N C 1.767 177.282 175.510 0.008 0.000 1.019 21 N CA 1.271 54.326 53.050 0.009 0.000 0.856 21 N CB -0.316 38.177 38.487 0.009 0.000 0.993 21 N HN 0.352 nan 8.380 nan 0.000 0.426 22 V N 1.477 121.397 119.914 0.009 0.000 2.307 22 V HA -0.172 3.948 4.120 0.000 0.000 0.245 22 V C 2.402 178.498 176.094 0.005 0.000 1.045 22 V CA 1.054 63.358 62.300 0.007 0.000 1.024 22 V CB -0.594 31.233 31.823 0.008 0.000 0.651 22 V HN 0.184 nan 8.190 nan 0.000 0.449 23 L N 1.038 122.264 121.223 0.005 0.000 1.989 23 L HA -0.109 4.231 4.340 0.000 0.000 0.211 23 L C 2.424 179.295 176.870 0.002 0.000 1.071 23 L CA 2.598 57.439 54.840 0.002 0.000 0.749 23 L CB -0.971 41.089 42.059 0.002 0.000 0.890 23 L HN 0.205 nan 8.230 nan 0.000 0.431 24 A N -0.826 121.996 122.820 0.004 0.000 1.898 24 A HA -0.194 4.126 4.320 0.000 0.000 0.216 24 A C 1.974 179.560 177.584 0.004 0.000 1.181 24 A CA 1.778 53.818 52.037 0.004 0.000 0.620 24 A CB -0.902 18.102 19.000 0.007 0.000 0.819 24 A HN 0.568 nan 8.150 nan 0.000 0.442 25 D N 0.168 120.570 120.400 0.004 0.000 2.144 25 D HA -0.026 4.615 4.640 0.000 0.000 0.199 25 D C 2.173 178.474 176.300 0.002 0.000 0.984 25 D CA 1.429 55.431 54.000 0.003 0.000 0.834 25 D CB -0.392 40.410 40.800 0.004 0.000 0.955 25 D HN 0.432 nan 8.370 nan 0.000 0.465 26 A N 0.484 123.305 122.820 0.002 0.000 1.873 26 A HA -0.106 4.214 4.320 0.000 0.000 0.215 26 A C 2.504 180.088 177.584 -0.000 0.000 1.186 26 A CA 1.121 53.159 52.037 0.001 0.000 0.616 26 A CB -0.724 18.276 19.000 -0.000 0.000 0.823 26 A HN 0.137 nan 8.150 nan 0.000 0.442 27 V N 1.495 121.408 119.914 -0.001 0.000 2.358 27 V HA -0.253 3.867 4.120 0.000 0.000 0.246 27 V C 2.525 178.619 176.094 0.000 0.000 1.047 27 V CA 2.265 64.564 62.300 -0.001 0.000 1.035 27 V CB -0.759 31.063 31.823 -0.002 0.000 0.658 27 V HN 0.847 nan 8.190 nan 0.000 0.452 28 K N 1.389 121.790 120.400 0.002 0.000 2.442 28 K HA -0.079 4.241 4.320 0.000 0.000 0.198 28 K C 1.831 178.433 176.600 0.002 0.000 1.042 28 K CA 1.568 57.857 56.287 0.003 0.000 0.958 28 K CB -0.569 31.933 32.500 0.003 0.000 0.766 28 K HN 0.489 nan 8.250 nan 0.000 0.474 29 V N 0.084 119.999 119.914 0.002 0.000 2.759 29 V HA -0.170 3.950 4.120 0.000 0.000 0.256 29 V C 2.218 178.313 176.094 0.002 0.000 1.080 29 V CA 1.879 64.180 62.300 0.002 0.000 1.101 29 V CB -1.216 30.608 31.823 0.002 0.000 0.698 29 V HN 0.541 nan 8.190 nan 0.000 0.477 30 T N -2.330 112.225 114.554 0.002 0.000 3.129 30 T HA 0.238 4.588 4.350 0.000 0.000 0.251 30 T C 0.529 175.230 174.700 0.002 0.000 1.117 30 T CA -0.096 62.005 62.100 0.001 0.000 1.034 30 T CB -0.328 68.540 68.868 0.000 0.000 0.968 30 T HN 0.352 nan 8.240 nan 0.000 0.526 31 L N 2.440 123.665 121.223 0.004 0.000 2.410 31 L HA 0.548 4.888 4.340 0.000 0.000 0.273 31 L C 0.870 177.744 176.870 0.007 0.000 1.152 31 L CA 1.620 56.463 54.840 0.005 0.000 0.855 31 L CB -0.278 41.785 42.059 0.006 0.000 1.129 31 L HN 0.686 nan 8.230 nan 0.000 0.463 32 G N 4.263 113.067 108.800 0.007 0.000 2.707 32 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 32 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 32 G C -2.028 172.874 174.900 0.002 0.000 1.315 32 G CA -0.317 44.788 45.100 0.008 0.000 0.832 32 G HN 0.568 nan 8.290 nan 0.000 0.573 33 P HA 0.006 nan 4.420 nan 0.000 0.220 33 P C 0.898 178.194 177.300 -0.005 0.000 1.148 33 P CA 1.200 64.295 63.100 -0.009 0.000 0.803 33 P CB 0.076 31.763 31.700 -0.023 0.000 0.782 34 K N 0.461 120.862 120.400 0.002 0.000 2.675 34 K HA 0.327 4.647 4.320 0.000 0.000 0.213 34 K C 0.848 177.451 176.600 0.005 0.000 1.074 34 K CA -0.270 56.020 56.287 0.004 0.000 1.172 34 K CB -0.315 32.191 32.500 0.010 0.000 0.927 34 K HN 0.035 nan 8.250 nan 0.000 0.471 35 G N 1.063 109.865 108.800 0.003 0.000 2.441 35 G HA2 0.108 4.068 3.960 0.000 0.000 0.243 35 G HA3 0.108 4.068 3.960 0.000 0.000 0.243 35 G C -0.048 174.854 174.900 0.002 0.000 1.281 35 G CA -0.510 44.592 45.100 0.003 0.000 0.854 35 G HN 0.079 nan 8.290 nan 0.000 0.560 36 R N 1.101 121.603 120.500 0.002 0.000 2.546 36 R HA 0.262 4.602 4.340 0.000 0.000 0.266 36 R C 0.390 176.691 176.300 0.001 0.000 1.086 36 R CA -0.790 55.312 56.100 0.002 0.000 1.160 36 R CB 0.240 30.542 30.300 0.002 0.000 1.138 36 R HN 0.558 nan 8.270 nan 0.000 0.567 37 N N -0.261 118.440 118.700 0.001 0.000 2.493 37 N HA 0.284 5.024 4.740 0.000 0.000 0.275 37 N C -0.753 174.758 175.510 0.001 0.000 1.186 37 N CA -0.294 52.756 53.050 0.001 0.000 0.978 37 N CB 1.457 39.945 38.487 0.002 0.000 1.184 37 N HN 0.055 nan 8.380 nan 0.000 0.487 38 V N 1.505 121.419 119.914 0.001 0.000 2.577 38 V HA 0.249 4.369 4.120 0.000 0.000 0.303 38 V C -0.263 175.832 176.094 0.001 0.000 1.042 38 V CA -0.806 61.494 62.300 0.001 0.000 0.872 38 V CB 2.087 33.910 31.823 -0.000 0.000 0.998 38 V HN 0.298 nan 8.190 nan 0.000 0.423 39 V N 6.470 126.385 119.914 0.002 0.000 2.383 39 V HA 0.468 4.588 4.120 0.000 0.000 0.275 39 V C -0.194 175.902 176.094 0.004 0.000 1.036 39 V CA -0.410 61.892 62.300 0.004 0.000 0.889 39 V CB 1.326 33.152 31.823 0.005 0.000 0.985 39 V HN 0.623 nan 8.190 nan 0.000 0.459 40 L N 3.958 125.183 121.223 0.004 0.000 2.294 40 L HA 0.496 4.836 4.340 0.000 0.000 0.283 40 L C 0.050 176.926 176.870 0.009 0.000 1.015 40 L CA -0.573 54.269 54.840 0.004 0.000 0.831 40 L CB 1.387 43.446 42.059 -0.001 0.000 1.217 40 L HN 0.510 nan 8.230 nan 0.000 0.420 41 D N 3.780 124.186 120.400 0.010 0.000 2.400 41 D HA 0.163 4.803 4.640 0.000 0.000 0.238 41 D C -0.485 175.830 176.300 0.024 0.000 1.157 41 D CA 0.372 54.382 54.000 0.017 0.000 0.889 41 D CB 0.858 41.666 40.800 0.013 0.000 1.199 41 D HN 0.221 nan 8.370 nan 0.000 0.436 42 K N 0.816 121.240 120.400 0.040 0.000 2.501 42 K HA 0.196 4.516 4.320 0.000 0.000 0.252 42 K C 0.572 177.220 176.600 0.080 0.000 0.934 42 K CA -0.587 55.739 56.287 0.066 0.000 0.797 42 K CB 1.614 34.173 32.500 0.099 0.000 1.270 42 K HN 0.331 nan 8.250 nan 0.000 0.431 43 S N 0.758 116.512 115.700 0.091 0.000 2.436 43 S HA -0.059 4.411 4.470 0.000 0.000 0.228 43 S C 1.623 176.288 174.600 0.108 0.000 1.014 43 S CA 0.214 58.461 58.200 0.078 0.000 0.950 43 S CB -0.328 62.912 63.200 0.067 0.000 0.784 43 S HN 0.552 nan 8.310 nan 0.000 0.504 44 F N 3.243 123.186 119.950 -0.011 0.000 2.494 44 F HA 0.258 4.785 4.527 0.000 0.000 0.298 44 F C 1.367 177.161 175.800 -0.009 0.000 1.106 44 F CA 0.661 58.654 58.000 -0.011 0.000 1.452 44 F CB -0.350 38.642 39.000 -0.013 0.000 1.085 44 F HN 0.460 nan 8.300 nan 0.000 0.569 45 G N -1.040 107.785 108.800 0.042 0.000 2.520 45 G HA2 0.359 4.319 3.960 0.000 0.000 0.067 45 G HA3 0.359 4.319 3.960 0.000 0.000 0.067 45 G C -1.053 173.859 174.900 0.019 0.000 0.977 45 G CA -0.308 44.774 45.100 -0.030 0.000 1.152 45 G HN 0.388 nan 8.290 nan 0.000 0.479 46 A N 1.171 124.008 122.820 0.029 0.000 2.316 46 A HA 0.794 5.114 4.320 0.000 0.000 0.284 46 A C -2.044 175.565 177.584 0.042 0.000 1.115 46 A CA -0.769 51.284 52.037 0.027 0.000 0.812 46 A CB -0.118 18.893 19.000 0.019 0.000 1.064 46 A HN 0.407 nan 8.150 nan 0.000 0.489 47 P HA 0.211 nan 4.420 nan 0.000 0.270 47 P C -0.091 177.225 177.300 0.027 0.000 1.227 47 P CA 0.126 63.243 63.100 0.028 0.000 0.788 47 P CB 0.350 32.060 31.700 0.017 0.000 0.926 48 T N -1.083 113.483 114.554 0.022 0.000 2.771 48 T HA 0.623 4.973 4.350 0.000 0.000 0.281 48 T C -0.021 174.685 174.700 0.009 0.000 0.982 48 T CA -0.728 61.381 62.100 0.016 0.000 0.978 48 T CB 0.042 68.916 68.868 0.011 0.000 0.930 48 T HN 0.139 nan 8.240 nan 0.000 0.447 49 I N 3.219 123.794 120.570 0.008 0.000 2.315 49 I HA 0.467 4.637 4.170 0.000 0.000 0.291 49 I C 0.605 176.724 176.117 0.003 0.000 1.006 49 I CA -0.446 60.857 61.300 0.005 0.000 1.265 49 I CB 1.492 39.495 38.000 0.005 0.000 1.387 49 I HN 0.727 nan 8.210 nan 0.000 0.475 50 T N 4.619 119.174 114.554 0.001 0.000 2.864 50 T HA 0.425 4.776 4.350 0.000 0.000 0.299 50 T C 0.079 174.778 174.700 -0.001 0.000 1.166 50 T CA -0.558 61.542 62.100 -0.000 0.000 1.007 50 T CB 1.768 70.635 68.868 -0.003 0.000 1.219 50 T HN 0.665 nan 8.240 nan 0.000 0.506 51 K N 0.778 121.177 120.400 -0.001 0.000 2.483 51 K HA 0.178 4.498 4.320 0.000 0.000 0.206 51 K C -0.552 176.047 176.600 -0.002 0.000 1.086 51 K CA -0.337 55.949 56.287 -0.001 0.000 1.052 51 K CB 0.627 33.127 32.500 -0.000 0.000 0.904 51 K HN 0.414 nan 8.250 nan 0.000 0.557 52 D N 0.985 121.384 120.400 -0.003 0.000 2.402 52 D HA 0.057 4.697 4.640 0.000 0.000 0.235 52 D C 1.089 177.386 176.300 -0.006 0.000 1.226 52 D CA 0.039 54.037 54.000 -0.004 0.000 0.918 52 D CB 1.128 41.925 40.800 -0.006 0.000 1.043 52 D HN 0.287 nan 8.370 nan 0.000 0.506 53 G N 2.644 111.441 108.800 -0.005 0.000 2.479 53 G HA2 -0.213 3.748 3.960 0.000 0.000 0.220 53 G HA3 -0.213 3.748 3.960 0.000 0.000 0.220 53 G C 1.571 176.465 174.900 -0.010 0.000 1.115 53 G CA 0.429 45.525 45.100 -0.006 0.000 0.757 53 G HN 0.486 nan 8.290 nan 0.000 0.560 54 V N 0.737 120.644 119.914 -0.012 0.000 2.453 54 V HA -0.140 3.981 4.120 0.000 0.000 0.247 54 V C 3.045 179.128 176.094 -0.019 0.000 1.048 54 V CA 2.088 64.377 62.300 -0.018 0.000 1.049 54 V CB -0.178 31.633 31.823 -0.019 0.000 0.672 54 V HN 0.374 nan 8.190 nan 0.000 0.457 55 S N -0.058 115.632 115.700 -0.017 0.000 2.368 55 S HA -0.157 4.313 4.470 0.000 0.000 0.224 55 S C 2.037 176.626 174.600 -0.017 0.000 1.029 55 S CA 1.457 59.645 58.200 -0.019 0.000 0.988 55 S CB -0.190 63.000 63.200 -0.017 0.000 0.838 55 S HN 0.385 nan 8.310 nan 0.000 0.462 56 V N 2.364 122.271 119.914 -0.013 0.000 2.255 56 V HA -0.248 3.872 4.120 0.000 0.000 0.247 56 V C 2.725 178.811 176.094 -0.012 0.000 1.051 56 V CA 1.812 64.106 62.300 -0.011 0.000 1.018 56 V CB -1.362 30.456 31.823 -0.007 0.000 0.641 56 V HN 0.547 nan 8.190 nan 0.000 0.445 57 A N 0.038 122.850 122.820 -0.014 0.000 1.917 57 A HA -0.312 4.008 4.320 0.000 0.000 0.219 57 A C 2.405 179.979 177.584 -0.018 0.000 1.182 57 A CA 2.295 54.323 52.037 -0.015 0.000 0.633 57 A CB -0.685 18.305 19.000 -0.017 0.000 0.819 57 A HN 0.508 nan 8.150 nan 0.000 0.448 58 R N -0.478 120.009 120.500 -0.022 0.000 2.159 58 R HA -0.148 4.192 4.340 0.000 0.000 0.237 58 R C 1.179 177.464 176.300 -0.025 0.000 1.131 58 R CA 1.593 57.677 56.100 -0.026 0.000 0.982 58 R CB -0.082 30.199 30.300 -0.031 0.000 0.868 58 R HN 0.481 nan 8.270 nan 0.000 0.453 59 E N 0.143 120.330 120.200 -0.021 0.000 2.474 59 E HA 0.023 4.373 4.350 0.000 0.000 0.194 59 E C 0.057 176.648 176.600 -0.014 0.000 1.041 59 E CA 0.086 56.475 56.400 -0.018 0.000 0.874 59 E CB 0.377 30.068 29.700 -0.015 0.000 0.914 59 E HN 0.262 nan 8.360 nan 0.000 0.498 60 I N 2.314 122.877 120.570 -0.013 0.000 2.363 60 I HA 0.137 4.308 4.170 0.000 0.000 0.292 60 I C 0.335 176.446 176.117 -0.010 0.000 1.075 60 I CA 0.220 61.514 61.300 -0.009 0.000 1.333 60 I CB -0.040 37.956 38.000 -0.007 0.000 1.415 60 I HN -0.044 nan 8.210 nan 0.000 0.502 61 E N 7.404 127.598 120.200 -0.009 0.000 2.275 61 E HA 0.551 4.901 4.350 0.000 0.000 0.270 61 E C -1.657 174.938 176.600 -0.008 0.000 0.882 61 E CA -0.634 55.759 56.400 -0.011 0.000 0.758 61 E CB 2.028 31.719 29.700 -0.014 0.000 1.195 61 E HN 0.459 nan 8.360 nan 0.000 0.419 62 L N 3.456 124.675 121.223 -0.008 0.000 2.334 62 L HA 0.373 4.713 4.340 0.000 0.000 0.270 62 L C 1.428 178.292 176.870 -0.009 0.000 1.018 62 L CA -0.546 54.291 54.840 -0.004 0.000 0.811 62 L CB 1.549 43.611 42.059 0.004 0.000 1.271 62 L HN 0.788 nan 8.230 nan 0.000 0.443 63 E N 0.654 120.851 120.200 -0.004 0.000 2.028 63 E HA -0.167 4.183 4.350 0.000 0.000 0.190 63 E C 0.487 177.080 176.600 -0.012 0.000 0.984 63 E CA 0.520 56.915 56.400 -0.008 0.000 0.800 63 E CB 0.260 29.959 29.700 -0.001 0.000 0.758 63 E HN 0.654 nan 8.360 nan 0.000 0.448 64 D N 0.707 121.110 120.400 0.005 0.000 2.434 64 D HA -0.078 4.562 4.640 0.000 0.000 0.252 64 D C 0.725 177.010 176.300 -0.025 0.000 1.185 64 D CA 0.049 54.059 54.000 0.016 0.000 0.886 64 D CB 0.908 41.746 40.800 0.064 0.000 1.148 64 D HN 0.033 nan 8.370 nan 0.000 0.483 65 K N 3.785 124.117 120.400 -0.112 0.000 2.074 65 K HA -0.180 4.140 4.320 0.000 0.000 0.209 65 K C 1.965 178.405 176.600 -0.266 0.000 1.048 65 K CA 1.239 57.380 56.287 -0.243 0.000 0.926 65 K CB -0.479 31.775 32.500 -0.410 0.000 0.713 65 K HN 0.486 nan 8.250 nan 0.000 0.444 66 F N 1.857 121.795 119.950 -0.020 0.000 2.084 66 F HA -0.093 4.435 4.527 0.000 0.000 0.296 66 F C 2.450 178.239 175.800 -0.018 0.000 1.111 66 F CA 1.215 59.201 58.000 -0.024 0.000 1.224 66 F CB -0.647 38.337 39.000 -0.026 0.000 0.991 66 F HN 0.124 nan 8.300 nan 0.000 0.471 67 E N -0.044 120.254 120.200 0.164 0.000 2.118 67 E HA -0.255 4.095 4.350 0.000 0.000 0.195 67 E C 2.040 178.667 176.600 0.045 0.000 0.992 67 E CA 1.164 57.617 56.400 0.088 0.000 0.804 67 E CB -0.483 29.256 29.700 0.066 0.000 0.741 67 E HN 0.440 nan 8.360 nan 0.000 0.458 68 N N 0.531 119.242 118.700 0.019 0.000 2.223 68 N HA -0.152 4.588 4.740 0.000 0.000 0.185 68 N C 1.854 177.361 175.510 -0.005 0.000 1.016 68 N CA 0.789 53.837 53.050 -0.004 0.000 0.863 68 N CB 0.043 38.514 38.487 -0.027 0.000 0.983 68 N HN 0.187 nan 8.380 nan 0.000 0.429 69 M N 0.028 119.627 119.600 -0.001 0.000 2.132 69 M HA -0.052 4.428 4.480 0.000 0.000 0.263 69 M C 2.318 178.630 176.300 0.021 0.000 1.065 69 M CA 1.477 56.779 55.300 0.003 0.000 1.122 69 M CB -0.431 32.176 32.600 0.011 0.000 1.365 69 M HN 0.190 nan 8.290 nan 0.000 0.411 70 G N 0.040 108.862 108.800 0.038 0.000 2.446 70 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 70 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 70 G C 1.595 176.507 174.900 0.020 0.000 1.168 70 G CA 1.057 46.177 45.100 0.033 0.000 0.771 70 G HN 0.538 nan 8.290 nan 0.000 0.551 71 A N -0.031 122.798 122.820 0.015 0.000 1.898 71 A HA -0.029 4.291 4.320 0.000 0.000 0.216 71 A C 2.399 179.984 177.584 0.001 0.000 1.181 71 A CA 1.852 53.893 52.037 0.007 0.000 0.620 71 A CB -0.304 18.699 19.000 0.005 0.000 0.819 71 A HN 0.312 nan 8.150 nan 0.000 0.442 72 Q N -0.715 119.084 119.800 -0.001 0.000 2.224 72 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 72 Q C 2.033 178.030 176.000 -0.005 0.000 0.970 72 Q CA 1.287 57.086 55.803 -0.006 0.000 0.865 72 Q CB -0.495 28.237 28.738 -0.010 0.000 0.922 72 Q HN 0.773 nan 8.270 nan 0.000 0.445 73 M N -0.414 119.187 119.600 0.002 0.000 2.064 73 M HA -0.143 4.337 4.480 0.000 0.000 0.260 73 M C 2.253 178.555 176.300 0.004 0.000 1.073 73 M CA 1.187 56.490 55.300 0.006 0.000 1.124 73 M CB -0.318 32.291 32.600 0.014 0.000 1.326 73 M HN -0.054 nan 8.290 nan 0.000 0.410 74 V N 0.659 120.577 119.914 0.006 0.000 2.332 74 V HA -0.305 3.815 4.120 0.000 0.000 0.248 74 V C 2.158 178.247 176.094 -0.009 0.000 1.055 74 V CA 1.849 64.152 62.300 0.005 0.000 1.038 74 V CB -0.782 31.046 31.823 0.009 0.000 0.651 74 V HN 0.445 nan 8.190 nan 0.000 0.450 75 K N -0.367 120.025 120.400 -0.013 0.000 2.057 75 K HA -0.215 4.105 4.320 0.000 0.000 0.207 75 K C 2.300 178.876 176.600 -0.040 0.000 1.049 75 K CA 1.601 57.873 56.287 -0.024 0.000 0.931 75 K CB -0.200 32.288 32.500 -0.020 0.000 0.714 75 K HN 0.489 nan 8.250 nan 0.000 0.440 76 E N 0.707 120.886 120.200 -0.034 0.000 2.047 76 E HA -0.160 4.190 4.350 0.000 0.000 0.191 76 E C 1.995 178.546 176.600 -0.082 0.000 0.987 76 E CA 1.195 57.568 56.400 -0.046 0.000 0.799 76 E CB 0.206 29.891 29.700 -0.026 0.000 0.752 76 E HN 0.050 nan 8.360 nan 0.000 0.449 77 V N 1.269 121.145 119.914 -0.065 0.000 2.307 77 V HA -0.212 3.908 4.120 0.000 0.000 0.245 77 V C 2.531 178.496 176.094 -0.215 0.000 1.045 77 V CA 1.693 63.933 62.300 -0.100 0.000 1.024 77 V CB -0.852 30.984 31.823 0.021 0.000 0.651 77 V HN 0.349 nan 8.190 nan 0.000 0.449 78 A N 0.878 123.632 122.820 -0.110 0.000 1.978 78 A HA -0.238 4.082 4.320 0.000 0.000 0.220 78 A C 2.522 180.006 177.584 -0.167 0.000 1.170 78 A CA 2.310 54.284 52.037 -0.104 0.000 0.636 78 A CB -0.738 18.238 19.000 -0.040 0.000 0.810 78 A HN 0.710 nan 8.150 nan 0.000 0.448 79 S N -0.292 115.309 115.700 -0.166 0.000 2.423 79 S HA -0.129 4.341 4.470 0.000 0.000 0.231 79 S C 1.734 176.196 174.600 -0.229 0.000 1.014 79 S CA 1.317 59.425 58.200 -0.152 0.000 0.965 79 S CB -0.321 62.816 63.200 -0.105 0.000 0.785 79 S HN 0.623 nan 8.310 nan 0.000 0.495 80 K N 1.395 121.552 120.400 -0.405 0.000 2.148 80 K HA 0.117 4.437 4.320 0.000 0.000 0.204 80 K C 2.481 178.747 176.600 -0.558 0.000 1.050 80 K CA 1.012 56.959 56.287 -0.566 0.000 0.942 80 K CB -0.485 31.463 32.500 -0.921 0.000 0.724 80 K HN 0.512 nan 8.250 nan 0.000 0.446 81 A N 1.817 124.318 122.820 -0.532 0.000 1.858 81 A HA -0.235 4.085 4.320 0.000 0.000 0.216 81 A C 1.904 179.466 177.584 -0.036 0.000 1.190 81 A CA 1.959 53.947 52.037 -0.082 0.000 0.617 81 A CB -0.738 18.287 19.000 0.041 0.000 0.827 81 A HN 0.264 nan 8.150 nan 0.000 0.443 82 N N 0.057 118.711 118.700 -0.077 0.000 2.104 82 N HA -0.145 4.595 4.740 0.000 0.000 0.190 82 N C 1.283 176.747 175.510 -0.076 0.000 1.024 82 N CA 1.636 54.650 53.050 -0.061 0.000 0.853 82 N CB -0.192 38.256 38.487 -0.064 0.000 1.008 82 N HN 0.432 nan 8.380 nan 0.000 0.424 83 D N -0.210 120.133 120.400 -0.094 0.000 2.117 83 D HA -0.104 4.536 4.640 0.000 0.000 0.197 83 D C 1.776 178.041 176.300 -0.058 0.000 0.987 83 D CA 1.229 55.175 54.000 -0.090 0.000 0.829 83 D CB -0.391 40.352 40.800 -0.095 0.000 0.961 83 D HN 0.340 nan 8.370 nan 0.000 0.460 84 A N 0.797 123.609 122.820 -0.013 0.000 1.841 84 A HA 0.087 4.407 4.320 0.000 0.000 0.214 84 A C 2.120 179.721 177.584 0.027 0.000 1.195 84 A CA 2.143 54.207 52.037 0.045 0.000 0.611 84 A CB -0.467 18.631 19.000 0.164 0.000 0.835 84 A HN 0.237 nan 8.150 nan 0.000 0.443 85 A N -2.538 120.301 122.820 0.032 0.000 2.348 85 A HA 0.454 4.774 4.320 0.000 0.000 0.224 85 A C 1.649 179.232 177.584 -0.002 0.000 1.227 85 A CA 1.098 53.150 52.037 0.024 0.000 0.885 85 A CB -0.522 18.505 19.000 0.045 0.000 0.933 85 A HN 1.959 nan 8.150 nan 0.000 0.506 86 G N -1.025 107.749 108.800 -0.042 0.000 2.143 86 G HA2 -0.157 3.803 3.960 0.000 0.000 0.249 86 G HA3 -0.157 3.803 3.960 0.000 0.000 0.249 86 G C -0.169 174.714 174.900 -0.029 0.000 0.981 86 G CA 0.570 45.623 45.100 -0.079 0.000 0.665 86 G HN 0.846 nan 8.290 nan 0.000 0.528 87 D N -3.441 116.952 120.400 -0.012 0.000 2.926 87 D HA 0.567 5.207 4.640 0.000 0.000 0.282 87 D C 0.872 177.178 176.300 0.010 0.000 1.201 87 D CA 1.562 55.563 54.000 0.001 0.000 0.735 87 D CB 0.137 40.946 40.800 0.015 0.000 1.257 87 D HN 1.374 nan 8.370 nan 0.000 0.428 88 G N -0.563 108.245 108.800 0.013 0.000 2.284 88 G HA2 -0.260 3.700 3.960 0.000 0.000 0.201 88 G HA3 -0.260 3.700 3.960 0.000 0.000 0.201 88 G C 1.182 176.091 174.900 0.016 0.000 0.998 88 G CA 0.827 45.942 45.100 0.025 0.000 0.651 88 G HN 0.578 nan 8.290 nan 0.000 0.489 89 T N 1.385 115.936 114.554 -0.005 0.000 2.635 89 T HA -0.144 4.206 4.350 0.000 0.000 0.267 89 T C 2.498 177.195 174.700 -0.005 0.000 1.040 89 T CA 2.592 64.681 62.100 -0.018 0.000 1.156 89 T CB -0.539 68.309 68.868 -0.033 0.000 0.863 89 T HN 0.456 nan 8.240 nan 0.000 0.430 90 T N 1.696 116.249 114.554 -0.001 0.000 2.777 90 T HA -0.092 4.258 4.350 0.000 0.000 0.266 90 T C 2.285 176.990 174.700 0.009 0.000 1.040 90 T CA 1.633 63.735 62.100 0.002 0.000 1.141 90 T CB -0.627 68.242 68.868 0.002 0.000 0.868 90 T HN 0.464 nan 8.240 nan 0.000 0.444 91 T N 2.104 116.666 114.554 0.014 0.000 2.777 91 T HA 0.014 4.364 4.350 0.000 0.000 0.266 91 T C 2.439 177.155 174.700 0.026 0.000 1.040 91 T CA 1.026 63.138 62.100 0.020 0.000 1.141 91 T CB -0.538 68.344 68.868 0.023 0.000 0.868 91 T HN 0.417 nan 8.240 nan 0.000 0.444 92 A N 1.604 124.444 122.820 0.032 0.000 1.908 92 A HA -0.137 4.183 4.320 0.000 0.000 0.218 92 A C 2.563 180.166 177.584 0.032 0.000 1.181 92 A CA 2.054 54.118 52.037 0.046 0.000 0.627 92 A CB -1.292 17.741 19.000 0.055 0.000 0.818 92 A HN 0.475 nan 8.150 nan 0.000 0.445 93 T N -0.437 114.128 114.554 0.018 0.000 2.777 93 T HA -0.092 4.258 4.350 0.000 0.000 0.266 93 T C 1.897 176.605 174.700 0.014 0.000 1.040 93 T CA 1.507 63.614 62.100 0.013 0.000 1.141 93 T CB -0.403 68.468 68.868 0.004 0.000 0.868 93 T HN 0.163 nan 8.240 nan 0.000 0.444 94 V N 1.591 121.513 119.914 0.014 0.000 2.295 94 V HA -0.127 3.993 4.120 0.000 0.000 0.246 94 V C 2.494 178.597 176.094 0.015 0.000 1.049 94 V CA 1.494 63.801 62.300 0.013 0.000 1.024 94 V CB -0.728 31.102 31.823 0.011 0.000 0.648 94 V HN 0.413 nan 8.190 nan 0.000 0.447 95 L N 0.037 121.272 121.223 0.020 0.000 1.994 95 L HA -0.172 4.168 4.340 0.000 0.000 0.208 95 L C 2.813 179.697 176.870 0.022 0.000 1.071 95 L CA 1.695 56.548 54.840 0.022 0.000 0.745 95 L CB -0.938 41.137 42.059 0.027 0.000 0.892 95 L HN 0.354 nan 8.230 nan 0.000 0.431 96 A N -0.301 122.535 122.820 0.027 0.000 1.884 96 A HA -0.357 3.963 4.320 0.000 0.000 0.219 96 A C 2.268 179.864 177.584 0.020 0.000 1.197 96 A CA 2.346 54.399 52.037 0.027 0.000 0.637 96 A CB -0.847 18.171 19.000 0.030 0.000 0.827 96 A HN 0.553 nan 8.150 nan 0.000 0.450 97 Q N -0.668 119.142 119.800 0.017 0.000 2.096 97 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 97 Q C 2.175 178.183 176.000 0.012 0.000 0.982 97 Q CA 1.958 57.769 55.803 0.014 0.000 0.850 97 Q CB -0.382 28.363 28.738 0.011 0.000 0.901 97 Q HN 0.623 nan 8.270 nan 0.000 0.422 98 A N 0.780 123.608 122.820 0.012 0.000 1.877 98 A HA -0.161 4.159 4.320 0.000 0.000 0.216 98 A C 2.012 179.603 177.584 0.011 0.000 1.186 98 A CA 1.507 53.551 52.037 0.011 0.000 0.620 98 A CB -0.694 18.313 19.000 0.011 0.000 0.822 98 A HN 0.496 nan 8.150 nan 0.000 0.443 99 I N -0.446 120.132 120.570 0.014 0.000 2.226 99 I HA -0.239 3.931 4.170 0.000 0.000 0.245 99 I C 2.277 178.402 176.117 0.013 0.000 1.100 99 I CA 1.263 62.571 61.300 0.014 0.000 1.374 99 I CB -0.349 37.661 38.000 0.016 0.000 1.057 99 I HN 0.289 nan 8.210 nan 0.000 0.413 100 I N 0.287 120.866 120.570 0.014 0.000 2.252 100 I HA -0.245 3.925 4.170 0.000 0.000 0.245 100 I C 2.554 178.678 176.117 0.011 0.000 1.102 100 I CA 1.401 62.710 61.300 0.014 0.000 1.385 100 I CB -0.525 37.485 38.000 0.016 0.000 1.064 100 I HN 0.217 nan 8.210 nan 0.000 0.414 101 T N 0.227 114.788 114.554 0.010 0.000 2.674 101 T HA -0.158 4.192 4.350 0.000 0.000 0.265 101 T C 1.810 176.514 174.700 0.007 0.000 1.039 101 T CA 1.311 63.416 62.100 0.008 0.000 1.150 101 T CB -0.146 68.727 68.868 0.008 0.000 0.864 101 T HN 0.283 nan 8.240 nan 0.000 0.427 102 E N 0.524 120.729 120.200 0.007 0.000 2.158 102 E HA 0.053 4.403 4.350 0.000 0.000 0.191 102 E C 2.512 179.116 176.600 0.007 0.000 0.982 102 E CA 0.734 57.138 56.400 0.007 0.000 0.823 102 E CB -0.705 28.999 29.700 0.006 0.000 0.766 102 E HN 0.551 nan 8.360 nan 0.000 0.468 103 G N 1.744 110.549 108.800 0.008 0.000 2.433 103 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 103 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 103 G C 1.712 176.617 174.900 0.008 0.000 1.186 103 G CA 0.538 45.643 45.100 0.009 0.000 0.779 103 G HN 0.180 nan 8.290 nan 0.000 0.543 104 L N 0.046 121.274 121.223 0.008 0.000 2.131 104 L HA -0.077 4.263 4.340 0.000 0.000 0.210 104 L C 2.924 179.797 176.870 0.005 0.000 1.092 104 L CA 1.166 56.010 54.840 0.007 0.000 0.759 104 L CB -0.328 41.735 42.059 0.006 0.000 0.903 104 L HN 0.227 nan 8.230 nan 0.000 0.435 105 K N 0.275 120.678 120.400 0.005 0.000 2.057 105 K HA -0.122 4.198 4.320 0.000 0.000 0.207 105 K C 2.301 178.903 176.600 0.004 0.000 1.049 105 K CA 1.365 57.654 56.287 0.004 0.000 0.931 105 K CB -0.250 32.252 32.500 0.004 0.000 0.714 105 K HN 0.277 nan 8.250 nan 0.000 0.440 106 A N 1.080 123.903 122.820 0.005 0.000 1.898 106 A HA -0.102 4.218 4.320 0.000 0.000 0.216 106 A C 2.394 179.981 177.584 0.005 0.000 1.181 106 A CA 1.222 53.262 52.037 0.004 0.000 0.620 106 A CB -0.649 18.354 19.000 0.005 0.000 0.819 106 A HN 0.057 nan 8.150 nan 0.000 0.442 107 V N -0.042 119.876 119.914 0.006 0.000 2.287 107 V HA -0.283 3.837 4.120 0.000 0.000 0.248 107 V C 3.034 179.131 176.094 0.005 0.000 1.053 107 V CA 2.069 64.373 62.300 0.006 0.000 1.027 107 V CB -1.143 30.684 31.823 0.008 0.000 0.646 107 V HN 0.609 nan 8.190 nan 0.000 0.447 108 A N -0.379 122.443 122.820 0.004 0.000 2.070 108 A HA 0.014 4.334 4.320 0.000 0.000 0.220 108 A C 2.187 179.772 177.584 0.002 0.000 1.159 108 A CA 1.610 53.649 52.037 0.003 0.000 0.656 108 A CB -0.514 18.487 19.000 0.002 0.000 0.800 108 A HN 0.603 nan 8.150 nan 0.000 0.453 109 A N -1.865 120.957 122.820 0.002 0.000 2.238 109 A HA 0.414 4.734 4.320 0.000 0.000 0.208 109 A C 1.700 179.285 177.584 0.002 0.000 1.177 109 A CA 1.186 53.224 52.037 0.002 0.000 0.804 109 A CB -0.755 18.247 19.000 0.002 0.000 0.823 109 A HN 1.795 nan 8.150 nan 0.000 0.482 110 G N -1.832 106.969 108.800 0.002 0.000 2.159 110 G HA2 -0.210 3.751 3.960 0.000 0.000 0.227 110 G HA3 -0.210 3.751 3.960 0.000 0.000 0.227 110 G C 0.151 175.053 174.900 0.003 0.000 0.986 110 G CA 0.160 45.262 45.100 0.002 0.000 0.651 110 G HN 0.358 nan 8.290 nan 0.000 0.523 111 M N 0.755 120.358 119.600 0.004 0.000 2.241 111 M HA 0.251 4.731 4.480 0.000 0.000 0.335 111 M C 0.714 177.017 176.300 0.005 0.000 1.122 111 M CA -0.538 54.764 55.300 0.004 0.000 1.164 111 M CB 0.494 33.097 32.600 0.004 0.000 1.459 111 M HN 0.170 nan 8.290 nan 0.000 0.461 112 N N 2.755 121.458 118.700 0.005 0.000 2.431 112 N HA 0.088 4.828 4.740 0.000 0.000 0.265 112 N C -2.148 173.367 175.510 0.008 0.000 1.184 112 N CA -1.292 51.762 53.050 0.006 0.000 0.943 112 N CB 1.117 39.607 38.487 0.005 0.000 1.080 112 N HN 0.276 nan 8.380 nan 0.000 0.477 113 P HA -0.154 nan 4.420 nan 0.000 0.215 113 P C 1.615 178.921 177.300 0.010 0.000 1.157 113 P CA 1.529 64.636 63.100 0.011 0.000 0.874 113 P CB 0.218 31.926 31.700 0.014 0.000 0.790 114 M N -1.246 118.360 119.600 0.010 0.000 2.175 114 M HA -0.113 4.367 4.480 0.000 0.000 0.264 114 M C 1.485 177.789 176.300 0.007 0.000 1.063 114 M CA 1.603 56.908 55.300 0.009 0.000 1.119 114 M CB -1.702 30.903 32.600 0.009 0.000 1.377 114 M HN -0.026 nan 8.290 nan 0.000 0.415 115 D N 0.392 120.796 120.400 0.006 0.000 2.091 115 D HA -0.072 4.568 4.640 0.000 0.000 0.199 115 D C 2.161 178.464 176.300 0.005 0.000 0.980 115 D CA 0.853 54.857 54.000 0.005 0.000 0.831 115 D CB -0.161 40.642 40.800 0.005 0.000 0.987 115 D HN 0.122 nan 8.370 nan 0.000 0.460 116 L N 1.438 122.665 121.223 0.006 0.000 2.051 116 L HA -0.196 4.144 4.340 0.000 0.000 0.214 116 L C 2.248 179.122 176.870 0.007 0.000 1.076 116 L CA 1.621 56.465 54.840 0.006 0.000 0.758 116 L CB -0.767 41.296 42.059 0.007 0.000 0.890 116 L HN 0.036 nan 8.230 nan 0.000 0.433 117 K N -0.748 119.656 120.400 0.007 0.000 2.097 117 K HA -0.194 4.126 4.320 0.000 0.000 0.205 117 K C 2.356 178.959 176.600 0.005 0.000 1.050 117 K CA 1.116 57.407 56.287 0.007 0.000 0.938 117 K CB -0.014 32.491 32.500 0.009 0.000 0.718 117 K HN 0.135 nan 8.250 nan 0.000 0.442 118 R N -0.077 120.426 120.500 0.005 0.000 2.081 118 R HA -0.096 4.244 4.340 0.000 0.000 0.235 118 R C 2.288 178.590 176.300 0.002 0.000 1.131 118 R CA 1.713 57.815 56.100 0.003 0.000 0.960 118 R CB -0.539 29.763 30.300 0.003 0.000 0.856 118 R HN 0.385 nan 8.270 nan 0.000 0.436 119 G N 0.915 109.717 108.800 0.003 0.000 2.421 119 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 119 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 119 G C 1.454 176.356 174.900 0.003 0.000 1.171 119 G CA 0.939 46.041 45.100 0.003 0.000 0.775 119 G HN 0.268 nan 8.290 nan 0.000 0.543 120 I N 1.042 121.614 120.570 0.004 0.000 2.163 120 I HA -0.169 4.001 4.170 0.000 0.000 0.243 120 I C 2.283 178.401 176.117 0.001 0.000 1.085 120 I CA 1.342 62.644 61.300 0.004 0.000 1.347 120 I CB -0.184 37.819 38.000 0.006 0.000 1.044 120 I HN 0.061 nan 8.210 nan 0.000 0.408 121 D N 0.592 120.992 120.400 -0.000 0.000 2.144 121 D HA -0.196 4.444 4.640 0.000 0.000 0.199 121 D C 2.057 178.354 176.300 -0.006 0.000 0.984 121 D CA 1.101 55.098 54.000 -0.004 0.000 0.834 121 D CB -0.171 40.626 40.800 -0.004 0.000 0.955 121 D HN 0.299 nan 8.370 nan 0.000 0.465 122 K N 0.656 121.054 120.400 -0.003 0.000 2.001 122 K HA -0.068 4.252 4.320 0.000 0.000 0.208 122 K C 2.079 178.678 176.600 -0.002 0.000 1.048 122 K CA 1.195 57.480 56.287 -0.002 0.000 0.932 122 K CB -0.084 32.415 32.500 -0.000 0.000 0.715 122 K HN -0.001 nan 8.250 nan 0.000 0.437 123 A N 0.765 123.584 122.820 -0.000 0.000 1.917 123 A HA -0.161 4.159 4.320 0.000 0.000 0.219 123 A C 2.232 179.815 177.584 -0.001 0.000 1.182 123 A CA 1.963 54.001 52.037 0.001 0.000 0.633 123 A CB -0.777 18.225 19.000 0.003 0.000 0.819 123 A HN 0.217 nan 8.150 nan 0.000 0.448 124 V N -0.586 119.325 119.914 -0.004 0.000 2.427 124 V HA -0.194 3.926 4.120 0.000 0.000 0.248 124 V C 2.703 178.790 176.094 -0.012 0.000 1.051 124 V CA 2.337 64.632 62.300 -0.009 0.000 1.048 124 V CB -1.151 30.663 31.823 -0.014 0.000 0.666 124 V HN 0.623 nan 8.190 nan 0.000 0.456 125 T N 0.308 114.855 114.554 -0.012 0.000 2.674 125 T HA -0.164 4.186 4.350 0.000 0.000 0.265 125 T C 1.965 176.660 174.700 -0.008 0.000 1.039 125 T CA 1.829 63.922 62.100 -0.012 0.000 1.150 125 T CB -0.243 68.619 68.868 -0.010 0.000 0.864 125 T HN 0.306 nan 8.240 nan 0.000 0.427 126 V N 1.927 121.839 119.914 -0.004 0.000 2.295 126 V HA -0.153 3.967 4.120 0.000 0.000 0.246 126 V C 2.933 179.027 176.094 0.000 0.000 1.049 126 V CA 1.632 63.932 62.300 -0.001 0.000 1.024 126 V CB -1.375 30.449 31.823 0.001 0.000 0.648 126 V HN 0.525 nan 8.190 nan 0.000 0.447 127 A N 0.001 122.821 122.820 0.000 0.000 1.908 127 A HA -0.180 4.140 4.320 0.000 0.000 0.218 127 A C 2.389 179.974 177.584 0.001 0.000 1.181 127 A CA 2.201 54.240 52.037 0.003 0.000 0.627 127 A CB -0.767 18.235 19.000 0.003 0.000 0.818 127 A HN 0.359 nan 8.150 nan 0.000 0.445 128 V N 0.041 119.952 119.914 -0.004 0.000 2.490 128 V HA -0.261 3.859 4.120 0.000 0.000 0.250 128 V C 2.348 178.440 176.094 -0.003 0.000 1.061 128 V CA 2.227 64.523 62.300 -0.007 0.000 1.064 128 V CB -0.846 30.968 31.823 -0.017 0.000 0.670 128 V HN 0.655 nan 8.190 nan 0.000 0.461 129 E N -0.345 119.854 120.200 -0.002 0.000 2.047 129 E HA -0.190 4.160 4.350 0.000 0.000 0.191 129 E C 2.331 178.933 176.600 0.004 0.000 0.987 129 E CA 1.129 57.530 56.400 0.001 0.000 0.799 129 E CB -0.137 29.564 29.700 0.001 0.000 0.752 129 E HN 0.562 nan 8.360 nan 0.000 0.449 130 E N 0.844 121.048 120.200 0.006 0.000 2.085 130 E HA -0.178 4.172 4.350 0.000 0.000 0.194 130 E C 2.300 178.907 176.600 0.011 0.000 0.994 130 E CA 0.791 57.197 56.400 0.009 0.000 0.801 130 E CB -0.208 29.498 29.700 0.011 0.000 0.743 130 E HN 0.315 nan 8.360 nan 0.000 0.453 131 L N 0.619 121.848 121.223 0.010 0.000 2.046 131 L HA -0.194 4.146 4.340 0.000 0.000 0.208 131 L C 2.652 179.528 176.870 0.011 0.000 1.077 131 L CA 1.216 56.063 54.840 0.012 0.000 0.747 131 L CB -0.327 41.737 42.059 0.010 0.000 0.896 131 L HN 0.066 nan 8.230 nan 0.000 0.432 132 K N -0.110 120.295 120.400 0.008 0.000 2.103 132 K HA -0.185 4.135 4.320 0.000 0.000 0.207 132 K C 2.112 178.717 176.600 0.010 0.000 1.048 132 K CA 1.395 57.687 56.287 0.008 0.000 0.930 132 K CB -0.097 32.406 32.500 0.005 0.000 0.716 132 K HN 0.313 nan 8.250 nan 0.000 0.444 133 A N 0.441 123.267 122.820 0.010 0.000 1.929 133 A HA -0.093 4.227 4.320 0.000 0.000 0.216 133 A C 1.956 179.548 177.584 0.014 0.000 1.176 133 A CA 0.970 53.014 52.037 0.011 0.000 0.628 133 A CB -0.375 18.631 19.000 0.011 0.000 0.816 133 A HN 0.322 nan 8.150 nan 0.000 0.444 134 L N -0.186 121.047 121.223 0.016 0.000 2.376 134 L HA 0.096 4.436 4.340 0.000 0.000 0.219 134 L C 1.381 178.262 176.870 0.020 0.000 1.133 134 L CA 0.732 55.584 54.840 0.020 0.000 0.816 134 L CB -0.237 41.836 42.059 0.023 0.000 0.933 134 L HN 0.278 nan 8.230 nan 0.000 0.449 135 S N -0.695 115.015 115.700 0.017 0.000 2.552 135 S HA 0.118 4.588 4.470 0.000 0.000 0.289 135 S C -0.132 174.477 174.600 0.015 0.000 1.304 135 S CA -0.512 57.697 58.200 0.016 0.000 1.063 135 S CB 0.336 63.544 63.200 0.013 0.000 0.848 135 S HN 0.043 nan 8.310 nan 0.000 0.499 136 V N 8.901 128.825 119.914 0.016 0.000 2.350 136 V HA 0.396 4.517 4.120 0.000 0.000 0.276 136 V C -1.709 174.393 176.094 0.013 0.000 1.028 136 V CA -1.772 60.536 62.300 0.015 0.000 0.860 136 V CB 1.238 33.070 31.823 0.016 0.000 0.990 136 V HN 0.804 nan 8.190 nan 0.000 0.453 137 P HA 0.068 nan 4.420 nan 0.000 0.270 137 P C -0.482 176.824 177.300 0.010 0.000 1.223 137 P CA -0.157 62.949 63.100 0.010 0.000 0.785 137 P CB 0.959 32.664 31.700 0.009 0.000 0.923 138 C N 2.623 121.928 119.300 0.009 0.000 3.164 138 C HA 0.442 4.902 4.460 0.000 0.000 0.250 138 C C 1.268 176.263 174.990 0.008 0.000 1.151 138 C CA 0.298 59.321 59.018 0.008 0.000 1.449 138 C CB -1.224 26.521 27.740 0.009 0.000 1.825 138 C HN 0.658 nan 8.230 nan 0.000 0.478 139 S N 1.764 117.468 115.700 0.006 0.000 2.891 139 S HA 0.178 4.649 4.470 0.000 0.000 0.247 139 S C 0.277 174.880 174.600 0.004 0.000 1.063 139 S CA 0.282 58.486 58.200 0.006 0.000 0.857 139 S CB -0.526 62.678 63.200 0.006 0.000 0.800 139 S HN 0.857 nan 8.310 nan 0.000 0.540 140 D N 2.255 122.658 120.400 0.004 0.000 2.423 140 D HA 0.132 4.772 4.640 0.000 0.000 0.238 140 D C 0.396 176.697 176.300 0.002 0.000 1.142 140 D CA 0.122 54.123 54.000 0.003 0.000 0.884 140 D CB 0.911 41.713 40.800 0.003 0.000 1.199 140 D HN 0.175 nan 8.370 nan 0.000 0.438 141 S N 1.349 117.049 115.700 0.001 0.000 2.440 141 S HA -0.180 4.291 4.470 0.000 0.000 0.240 141 S C 1.508 176.108 174.600 -0.001 0.000 1.014 141 S CA 1.139 59.339 58.200 -0.001 0.000 0.980 141 S CB -0.089 63.110 63.200 -0.002 0.000 0.775 141 S HN 0.437 nan 8.310 nan 0.000 0.499 142 K N 2.020 122.420 120.400 -0.000 0.000 2.025 142 K HA 0.180 4.500 4.320 0.000 0.000 0.207 142 K C 2.243 178.844 176.600 0.000 0.000 1.049 142 K CA 1.207 57.494 56.287 0.000 0.000 0.933 142 K CB -0.833 31.668 32.500 0.001 0.000 0.714 142 K HN 0.293 nan 8.250 nan 0.000 0.438 143 A N 0.949 123.770 122.820 0.002 0.000 1.873 143 A HA -0.116 4.204 4.320 0.000 0.000 0.215 143 A C 2.233 179.819 177.584 0.002 0.000 1.186 143 A CA 1.406 53.444 52.037 0.003 0.000 0.616 143 A CB -0.750 18.253 19.000 0.004 0.000 0.823 143 A HN 0.206 nan 8.150 nan 0.000 0.442 144 I N -0.165 120.406 120.570 0.001 0.000 2.194 144 I HA -0.354 3.816 4.170 0.000 0.000 0.246 144 I C 2.951 179.067 176.117 -0.003 0.000 1.093 144 I CA 1.302 62.602 61.300 -0.000 0.000 1.355 144 I CB -0.378 37.622 38.000 -0.001 0.000 1.046 144 I HN 0.395 nan 8.210 nan 0.000 0.413 145 A N 0.043 122.861 122.820 -0.003 0.000 1.898 145 A HA -0.220 4.100 4.320 0.000 0.000 0.216 145 A C 2.245 179.826 177.584 -0.005 0.000 1.181 145 A CA 1.301 53.334 52.037 -0.005 0.000 0.620 145 A CB -0.545 18.452 19.000 -0.005 0.000 0.819 145 A HN 0.462 nan 8.150 nan 0.000 0.442 146 Q N -0.382 119.417 119.800 -0.002 0.000 2.096 146 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 146 Q C 2.146 178.145 176.000 -0.002 0.000 0.982 146 Q CA 1.773 57.574 55.803 -0.002 0.000 0.850 146 Q CB -0.390 28.348 28.738 0.000 0.000 0.901 146 Q HN 0.505 nan 8.270 nan 0.000 0.422 147 V N 0.434 120.347 119.914 -0.000 0.000 2.358 147 V HA -0.187 3.933 4.120 0.000 0.000 0.246 147 V C 2.250 178.343 176.094 -0.002 0.000 1.047 147 V CA 1.917 64.217 62.300 0.001 0.000 1.035 147 V CB -1.227 30.598 31.823 0.004 0.000 0.658 147 V HN 0.525 nan 8.190 nan 0.000 0.452 148 G N 0.450 109.247 108.800 -0.005 0.000 2.446 148 G HA2 -0.335 3.625 3.960 0.000 0.000 0.217 148 G HA3 -0.335 3.625 3.960 0.000 0.000 0.217 148 G C 1.844 176.738 174.900 -0.011 0.000 1.168 148 G CA 1.918 47.012 45.100 -0.010 0.000 0.771 148 G HN 0.565 nan 8.290 nan 0.000 0.551 149 T N -0.392 114.157 114.554 -0.009 0.000 2.777 149 T HA 0.012 4.362 4.350 0.000 0.000 0.266 149 T C 2.406 177.101 174.700 -0.008 0.000 1.040 149 T CA 1.096 63.190 62.100 -0.009 0.000 1.141 149 T CB -0.299 68.564 68.868 -0.008 0.000 0.868 149 T HN 0.244 nan 8.240 nan 0.000 0.444 150 I N 1.643 122.209 120.570 -0.006 0.000 2.151 150 I HA -0.195 3.976 4.170 0.000 0.000 0.243 150 I C 2.902 179.016 176.117 -0.005 0.000 1.080 150 I CA 1.632 62.928 61.300 -0.006 0.000 1.339 150 I CB -0.502 37.496 38.000 -0.004 0.000 1.039 150 I HN 0.333 nan 8.210 nan 0.000 0.409 151 S N 0.679 116.377 115.700 -0.004 0.000 2.402 151 S HA -0.026 4.444 4.470 0.000 0.000 0.229 151 S C 1.716 176.313 174.600 -0.006 0.000 1.021 151 S CA 1.047 59.245 58.200 -0.002 0.000 0.974 151 S CB -0.201 62.999 63.200 0.001 0.000 0.800 151 S HN 0.516 nan 8.310 nan 0.000 0.484 152 A N 1.565 124.379 122.820 -0.010 0.000 2.503 152 A HA 0.287 4.607 4.320 0.000 0.000 0.263 152 A C 0.653 178.231 177.584 -0.010 0.000 1.360 152 A CA -0.332 51.698 52.037 -0.012 0.000 0.969 152 A CB -0.664 18.327 19.000 -0.015 0.000 1.000 152 A HN 0.369 nan 8.150 nan 0.000 0.530 153 N N 0.133 118.828 118.700 -0.009 0.000 2.738 153 N HA -0.193 4.547 4.740 0.000 0.000 0.249 153 N C 0.055 175.559 175.510 -0.010 0.000 1.047 153 N CA 1.127 54.172 53.050 -0.009 0.000 0.707 153 N CB -1.580 36.902 38.487 -0.009 0.000 0.937 153 N HN 0.585 nan 8.380 nan 0.000 0.545 154 S N -1.165 114.529 115.700 -0.010 0.000 3.748 154 S HA -0.210 4.260 4.470 0.000 0.000 0.329 154 S C -0.374 174.220 174.600 -0.009 0.000 1.104 154 S CA 0.873 59.067 58.200 -0.010 0.000 0.954 154 S CB -0.814 62.380 63.200 -0.010 0.000 0.910 154 S HN 0.675 nan 8.310 nan 0.000 0.494 155 D N 1.384 121.778 120.400 -0.010 0.000 2.428 155 D HA 0.347 4.988 4.640 0.000 0.000 0.221 155 D C 1.175 177.469 176.300 -0.010 0.000 1.123 155 D CA -0.354 53.640 54.000 -0.010 0.000 0.869 155 D CB 0.888 41.681 40.800 -0.011 0.000 1.032 155 D HN 0.546 nan 8.370 nan 0.000 0.506 156 E N 1.622 121.816 120.200 -0.009 0.000 2.171 156 E HA -0.229 4.121 4.350 0.000 0.000 0.197 156 E C 1.185 177.779 176.600 -0.010 0.000 0.997 156 E CA 1.761 58.156 56.400 -0.009 0.000 0.810 156 E CB -0.389 29.306 29.700 -0.007 0.000 0.738 156 E HN 0.334 nan 8.360 nan 0.000 0.467 157 T N 0.230 114.778 114.554 -0.010 0.000 2.777 157 T HA -0.095 4.255 4.350 0.000 0.000 0.266 157 T C 1.969 176.660 174.700 -0.014 0.000 1.040 157 T CA 1.364 63.457 62.100 -0.011 0.000 1.141 157 T CB -0.401 68.460 68.868 -0.011 0.000 0.868 157 T HN 0.072 nan 8.240 nan 0.000 0.444 158 V N 1.566 121.470 119.914 -0.016 0.000 2.358 158 V HA -0.077 4.043 4.120 0.000 0.000 0.246 158 V C 2.907 178.989 176.094 -0.020 0.000 1.047 158 V CA 1.926 64.214 62.300 -0.020 0.000 1.035 158 V CB -1.396 30.414 31.823 -0.022 0.000 0.658 158 V HN 0.602 nan 8.190 nan 0.000 0.452 159 G N -0.333 108.457 108.800 -0.016 0.000 2.440 159 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 159 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 159 G C 1.671 176.563 174.900 -0.013 0.000 1.154 159 G CA 0.991 46.083 45.100 -0.014 0.000 0.767 159 G HN 0.459 nan 8.290 nan 0.000 0.552 160 K N -0.205 120.188 120.400 -0.012 0.000 2.009 160 K HA 0.032 4.352 4.320 0.000 0.000 0.210 160 K C 2.534 179.126 176.600 -0.013 0.000 1.049 160 K CA 0.942 57.222 56.287 -0.011 0.000 0.929 160 K CB -0.359 32.135 32.500 -0.010 0.000 0.714 160 K HN 0.244 nan 8.250 nan 0.000 0.440 161 L N 0.892 122.106 121.223 -0.016 0.000 1.990 161 L HA -0.276 4.064 4.340 0.000 0.000 0.213 161 L C 2.319 179.176 176.870 -0.021 0.000 1.072 161 L CA 1.036 55.865 54.840 -0.019 0.000 0.755 161 L CB -0.571 41.474 42.059 -0.023 0.000 0.889 161 L HN 0.219 nan 8.230 nan 0.000 0.432 162 I N 0.188 120.743 120.570 -0.024 0.000 2.127 162 I HA -0.306 3.864 4.170 0.000 0.000 0.241 162 I C 2.883 178.990 176.117 -0.017 0.000 1.075 162 I CA 1.864 63.149 61.300 -0.026 0.000 1.334 162 I CB -1.817 36.167 38.000 -0.027 0.000 1.040 162 I HN 0.229 nan 8.210 nan 0.000 0.405 163 A N 0.448 123.260 122.820 -0.013 0.000 1.908 163 A HA -0.235 4.085 4.320 0.000 0.000 0.218 163 A C 2.282 179.861 177.584 -0.009 0.000 1.181 163 A CA 1.899 53.931 52.037 -0.009 0.000 0.627 163 A CB -0.722 18.273 19.000 -0.008 0.000 0.818 163 A HN 0.540 nan 8.150 nan 0.000 0.445 164 E N -0.421 119.773 120.200 -0.010 0.000 2.051 164 E HA -0.094 4.256 4.350 0.000 0.000 0.192 164 E C 2.394 178.989 176.600 -0.010 0.000 0.991 164 E CA 0.943 57.338 56.400 -0.009 0.000 0.799 164 E CB -0.310 29.384 29.700 -0.010 0.000 0.748 164 E HN 0.620 nan 8.360 nan 0.000 0.449 165 A N 1.117 123.930 122.820 -0.013 0.000 1.877 165 A HA -0.212 4.109 4.320 0.000 0.000 0.216 165 A C 2.163 179.741 177.584 -0.010 0.000 1.186 165 A CA 1.485 53.514 52.037 -0.013 0.000 0.620 165 A CB -0.499 18.490 19.000 -0.019 0.000 0.822 165 A HN 0.170 nan 8.150 nan 0.000 0.443 166 M N -0.885 118.710 119.600 -0.010 0.000 2.159 166 M HA -0.182 4.298 4.480 0.000 0.000 0.263 166 M C 1.873 178.171 176.300 -0.004 0.000 1.063 166 M CA 2.157 57.454 55.300 -0.006 0.000 1.110 166 M CB -0.263 32.334 32.600 -0.005 0.000 1.374 166 M HN 0.643 nan 8.290 nan 0.000 0.411 167 D N -0.130 120.267 120.400 -0.005 0.000 2.144 167 D HA -0.182 4.458 4.640 0.000 0.000 0.200 167 D C 1.845 178.143 176.300 -0.003 0.000 0.978 167 D CA 1.163 55.161 54.000 -0.003 0.000 0.833 167 D CB 0.077 40.875 40.800 -0.004 0.000 0.961 167 D HN 0.140 nan 8.370 nan 0.000 0.470 168 K N -0.865 119.532 120.400 -0.005 0.000 2.486 168 K HA 0.085 4.405 4.320 0.000 0.000 0.194 168 K C 0.689 177.287 176.600 -0.004 0.000 1.033 168 K CA 0.274 56.559 56.287 -0.004 0.000 1.004 168 K CB 0.481 32.978 32.500 -0.006 0.000 0.798 168 K HN 0.094 nan 8.250 nan 0.000 0.495 169 V N -0.767 119.145 119.914 -0.003 0.000 3.509 169 V HA 0.258 4.378 4.120 0.000 0.000 0.286 169 V C -0.514 175.580 176.094 0.000 0.000 1.618 169 V CA 0.445 62.744 62.300 -0.002 0.000 1.088 169 V CB 0.876 32.698 31.823 -0.002 0.000 0.909 169 V HN 0.429 nan 8.190 nan 0.000 0.429 170 G N 1.019 109.819 108.800 -0.000 0.000 2.692 170 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 170 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 170 G C 0.040 174.942 174.900 0.003 0.000 1.243 170 G CA 0.062 45.163 45.100 0.002 0.000 0.782 170 G HN 0.254 nan 8.290 nan 0.000 0.625 171 K N 0.025 120.427 120.400 0.004 0.000 2.283 171 K HA -0.029 4.291 4.320 0.000 0.000 0.202 171 K C 1.232 177.837 176.600 0.009 0.000 1.048 171 K CA 1.418 57.709 56.287 0.006 0.000 0.948 171 K CB 0.099 32.602 32.500 0.006 0.000 0.742 171 K HN 0.499 nan 8.250 nan 0.000 0.458 172 E N 0.340 120.545 120.200 0.009 0.000 2.558 172 E HA 0.101 4.451 4.350 0.000 0.000 0.205 172 E C 0.456 177.062 176.600 0.011 0.000 1.006 172 E CA -0.075 56.332 56.400 0.012 0.000 0.961 172 E CB 0.905 30.612 29.700 0.012 0.000 1.044 172 E HN 0.202 nan 8.360 nan 0.000 0.465 173 G N 0.718 109.524 108.800 0.009 0.000 2.562 173 G HA2 0.266 4.226 3.960 0.000 0.000 0.275 173 G HA3 0.266 4.226 3.960 0.000 0.000 0.275 173 G C -0.299 174.606 174.900 0.008 0.000 1.196 173 G CA -0.451 44.653 45.100 0.008 0.000 0.908 173 G HN 0.089 nan 8.290 nan 0.000 0.524 174 V N 1.282 121.200 119.914 0.007 0.000 2.432 174 V HA 0.588 4.708 4.120 0.000 0.000 0.271 174 V C -0.250 175.844 176.094 -0.000 0.000 1.046 174 V CA -0.495 61.808 62.300 0.006 0.000 0.945 174 V CB 0.046 31.872 31.823 0.005 0.000 0.992 174 V HN 0.436 nan 8.190 nan 0.000 0.471 175 I N 6.645 127.213 120.570 -0.003 0.000 2.498 175 I HA 0.510 4.680 4.170 0.000 0.000 0.290 175 I C 0.166 176.272 176.117 -0.018 0.000 1.032 175 I CA -0.405 60.888 61.300 -0.013 0.000 1.073 175 I CB 2.409 40.396 38.000 -0.021 0.000 1.251 175 I HN 0.753 nan 8.210 nan 0.000 0.426 176 T N 2.610 117.152 114.554 -0.021 0.000 2.942 176 T HA 0.794 5.144 4.350 0.000 0.000 0.289 176 T C -0.623 174.058 174.700 -0.031 0.000 1.044 176 T CA -0.772 61.315 62.100 -0.022 0.000 1.023 176 T CB 2.145 71.003 68.868 -0.016 0.000 1.123 176 T HN 0.203 nan 8.240 nan 0.000 0.512 177 V N 1.482 121.376 119.914 -0.033 0.000 2.540 177 V HA 0.595 4.715 4.120 0.000 0.000 0.302 177 V C -0.346 175.733 176.094 -0.024 0.000 1.035 177 V CA -0.711 61.567 62.300 -0.036 0.000 0.873 177 V CB 1.445 33.237 31.823 -0.052 0.000 0.992 177 V HN 1.022 nan 8.190 nan 0.000 0.428 178 E N 1.564 121.751 120.200 -0.021 0.000 2.423 178 E HA 0.424 4.774 4.350 0.000 0.000 0.269 178 E C -1.522 175.069 176.600 -0.016 0.000 0.948 178 E CA -1.078 55.312 56.400 -0.017 0.000 0.802 178 E CB 1.774 31.465 29.700 -0.016 0.000 1.339 178 E HN 0.580 nan 8.360 nan 0.000 0.445 179 D N 0.712 121.104 120.400 -0.013 0.000 2.414 179 D HA 0.197 4.837 4.640 0.000 0.000 0.242 179 D C 0.069 176.362 176.300 -0.012 0.000 1.129 179 D CA 0.285 54.278 54.000 -0.012 0.000 0.885 179 D CB 1.068 41.862 40.800 -0.010 0.000 1.198 179 D HN 0.484 nan 8.370 nan 0.000 0.437 180 G N -0.345 108.448 108.800 -0.011 0.000 2.562 180 G HA2 0.295 4.255 3.960 0.000 0.000 0.275 180 G HA3 0.295 4.255 3.960 0.000 0.000 0.275 180 G C 0.905 175.799 174.900 -0.009 0.000 1.196 180 G CA -0.351 44.742 45.100 -0.011 0.000 0.908 180 G HN 0.444 nan 8.290 nan 0.000 0.524 181 T N -2.549 111.999 114.554 -0.009 0.000 3.086 181 T HA 0.493 4.843 4.350 0.000 0.000 0.250 181 T C 1.082 175.777 174.700 -0.007 0.000 1.074 181 T CA 0.686 62.781 62.100 -0.008 0.000 0.988 181 T CB 0.348 69.211 68.868 -0.008 0.000 0.988 181 T HN 1.169 nan 8.240 nan 0.000 0.530 182 G N 0.786 109.582 108.800 -0.007 0.000 2.619 182 G HA2 0.408 4.368 3.960 0.000 0.000 0.146 182 G HA3 0.408 4.368 3.960 0.000 0.000 0.146 182 G C -0.198 174.698 174.900 -0.007 0.000 1.192 182 G CA -0.124 44.972 45.100 -0.006 0.000 1.063 182 G HN 0.123 nan 8.290 nan 0.000 0.538 183 L N -0.001 121.218 121.223 -0.006 0.000 2.127 183 L HA 0.401 4.741 4.340 0.000 0.000 0.203 183 L C 1.030 177.895 176.870 -0.007 0.000 1.080 183 L CA 1.177 56.013 54.840 -0.006 0.000 0.768 183 L CB -0.357 41.698 42.059 -0.006 0.000 0.924 183 L HN 0.343 nan 8.230 nan 0.000 0.444 184 Q N 1.511 121.307 119.800 -0.007 0.000 2.327 184 Q HA 0.107 4.447 4.340 0.000 0.000 0.254 184 Q C -0.772 175.222 176.000 -0.009 0.000 0.952 184 Q CA 0.008 55.807 55.803 -0.008 0.000 0.884 184 Q CB 0.544 29.277 28.738 -0.007 0.000 1.224 184 Q HN 0.302 nan 8.270 nan 0.000 0.422 185 D N 1.742 122.137 120.400 -0.010 0.000 2.313 185 D HA 0.193 4.833 4.640 0.000 0.000 0.247 185 D C -0.103 176.191 176.300 -0.011 0.000 1.094 185 D CA 0.032 54.025 54.000 -0.011 0.000 0.925 185 D CB 1.102 41.894 40.800 -0.013 0.000 1.188 185 D HN 0.256 nan 8.370 nan 0.000 0.430 186 E N 0.629 120.822 120.200 -0.012 0.000 2.312 186 E HA 0.564 4.914 4.350 0.000 0.000 0.267 186 E C -0.962 175.630 176.600 -0.013 0.000 0.894 186 E CA -0.958 55.435 56.400 -0.011 0.000 0.773 186 E CB 2.734 32.428 29.700 -0.011 0.000 1.241 186 E HN 0.155 nan 8.360 nan 0.000 0.432 187 L N 2.369 123.585 121.223 -0.012 0.000 2.516 187 L HA 0.444 4.784 4.340 0.000 0.000 0.267 187 L C -2.072 174.792 176.870 -0.010 0.000 0.957 187 L CA -0.325 54.508 54.840 -0.012 0.000 0.860 187 L CB 1.543 43.595 42.059 -0.012 0.000 1.265 187 L HN 0.487 nan 8.230 nan 0.000 0.403 188 D N 4.368 124.762 120.400 -0.011 0.000 2.970 188 D HA 0.308 4.948 4.640 0.000 0.000 0.230 188 D C -0.895 175.399 176.300 -0.009 0.000 1.276 188 D CA -0.389 53.606 54.000 -0.009 0.000 0.910 188 D CB 1.930 42.725 40.800 -0.009 0.000 1.590 188 D HN 0.302 nan 8.370 nan 0.000 0.551 189 V N 1.369 121.279 119.914 -0.007 0.000 2.614 189 V HA 0.382 4.502 4.120 0.000 0.000 0.291 189 V C 0.525 176.615 176.094 -0.005 0.000 1.049 189 V CA -0.380 61.916 62.300 -0.006 0.000 1.038 189 V CB 1.272 33.092 31.823 -0.004 0.000 0.980 189 V HN 0.571 nan 8.190 nan 0.000 0.481 190 V N 3.299 123.210 119.914 -0.005 0.000 3.130 190 V HA 0.536 4.656 4.120 0.000 0.000 0.310 190 V C -0.498 175.595 176.094 -0.001 0.000 1.158 190 V CA -0.873 61.424 62.300 -0.004 0.000 1.029 190 V CB 2.479 34.297 31.823 -0.007 0.000 1.057 190 V HN 0.959 nan 8.190 nan 0.000 0.436 191 E N 1.561 121.760 120.200 -0.001 0.000 2.328 191 E HA 0.550 4.900 4.350 0.000 0.000 0.265 191 E C 0.067 176.671 176.600 0.007 0.000 1.057 191 E CA 1.260 57.662 56.400 0.003 0.000 0.916 191 E CB 0.494 30.195 29.700 0.003 0.000 0.993 191 E HN 1.023 nan 8.360 nan 0.000 0.446 192 G N 2.746 111.553 108.800 0.012 0.000 2.619 192 G HA2 0.606 4.566 3.960 0.000 0.000 0.305 192 G HA3 0.606 4.566 3.960 0.000 0.000 0.305 192 G C -1.395 173.523 174.900 0.032 0.000 1.330 192 G CA -0.605 44.506 45.100 0.018 0.000 0.789 192 G HN 0.515 nan 8.290 nan 0.000 0.487 193 M N -0.409 119.218 119.600 0.044 0.000 2.790 193 M HA 0.595 5.075 4.480 0.000 0.000 0.272 193 M C -2.446 173.897 176.300 0.071 0.000 1.168 193 M CA -0.649 54.695 55.300 0.073 0.000 0.829 193 M CB 2.364 35.032 32.600 0.113 0.000 1.675 193 M HN 0.755 nan 8.290 nan 0.000 0.505 194 Q N 3.033 122.886 119.800 0.089 0.000 2.284 194 Q HA 0.646 4.987 4.340 0.000 0.000 0.269 194 Q C -2.287 173.781 176.000 0.113 0.000 1.026 194 Q CA -0.656 55.154 55.803 0.012 0.000 0.831 194 Q CB 2.118 30.839 28.738 -0.028 0.000 1.322 194 Q HN 0.593 nan 8.270 nan 0.000 0.419 195 F N 0.010 119.957 119.950 -0.005 0.000 2.588 195 F HA 0.537 5.064 4.527 0.000 0.000 0.314 195 F C -0.579 175.216 175.800 -0.008 0.000 1.069 195 F CA -1.178 56.819 58.000 -0.005 0.000 0.931 195 F CB 1.236 40.234 39.000 -0.002 0.000 1.260 195 F HN 0.303 nan 8.300 nan 0.000 0.465 196 D N 3.698 124.202 120.400 0.175 0.000 2.545 196 D HA 0.162 4.802 4.640 0.000 0.000 0.227 196 D C -0.297 176.072 176.300 0.115 0.000 1.150 196 D CA 0.303 54.347 54.000 0.075 0.000 1.046 196 D CB 0.003 40.842 40.800 0.066 0.000 1.098 196 D HN 0.330 nan 8.370 nan 0.000 0.502 197 R N 0.740 121.269 120.500 0.047 0.000 2.510 197 R HA 0.422 4.762 4.340 0.000 0.000 0.287 197 R C 0.194 176.449 176.300 -0.075 0.000 1.084 197 R CA -0.654 55.495 56.100 0.081 0.000 0.934 197 R CB 1.990 32.496 30.300 0.343 0.000 1.201 197 R HN 0.264 nan 8.270 nan 0.000 0.431 198 G N 1.296 110.033 108.800 -0.105 0.000 2.557 198 G HA2 0.417 4.377 3.960 0.000 0.000 0.302 198 G HA3 0.417 4.377 3.960 0.000 0.000 0.302 198 G C -0.563 174.256 174.900 -0.136 0.000 1.311 198 G CA -0.486 44.458 45.100 -0.260 0.000 1.030 198 G HN 0.428 nan 8.290 nan 0.000 0.509 199 Y N -0.854 119.489 120.300 0.072 0.000 2.497 199 Y HA 0.323 4.873 4.550 0.000 0.000 0.334 199 Y C 1.345 177.368 175.900 0.204 0.000 1.199 199 Y CA -1.117 57.074 58.100 0.151 0.000 1.425 199 Y CB 0.253 38.851 38.460 0.229 0.000 1.291 199 Y HN 0.213 nan 8.280 nan 0.000 0.562 200 L N 1.298 122.824 121.223 0.505 0.000 2.109 200 L HA -0.049 4.291 4.340 0.000 0.000 0.207 200 L C 1.120 178.192 176.870 0.337 0.000 1.086 200 L CA 1.472 56.538 54.840 0.376 0.000 0.760 200 L CB -0.187 42.071 42.059 0.333 0.000 0.910 200 L HN 0.741 nan 8.230 nan 0.000 0.437 201 S N -1.490 114.424 115.700 0.355 0.000 2.502 201 S HA 0.364 4.834 4.470 0.000 0.000 0.304 201 S C -2.023 172.515 174.600 -0.102 0.000 1.097 201 S CA -1.508 56.672 58.200 -0.034 0.000 1.045 201 S CB 1.681 64.544 63.200 -0.561 0.000 1.019 201 S HN -0.201 nan 8.310 nan 0.000 0.481 202 P HA -0.028 nan 4.420 nan 0.000 0.222 202 P C 0.158 177.250 177.300 -0.346 0.000 1.147 202 P CA 0.854 63.763 63.100 -0.319 0.000 0.790 202 P CB -0.054 31.627 31.700 -0.032 0.000 0.780 203 Y N -2.791 117.266 120.300 -0.405 0.000 2.619 203 Y HA 0.020 4.570 4.550 0.000 0.000 0.308 203 Y C 1.386 177.092 175.900 -0.323 0.000 1.192 203 Y CA 0.304 58.193 58.100 -0.351 0.000 1.319 203 Y CB -1.187 37.066 38.460 -0.344 0.000 1.030 203 Y HN -0.028 nan 8.280 nan 0.000 0.517 204 F N -0.693 119.171 119.950 -0.143 0.000 2.776 204 F HA 0.121 4.648 4.527 0.000 0.000 0.300 204 F C 0.957 176.655 175.800 -0.170 0.000 1.116 204 F CA -0.792 57.134 58.000 -0.123 0.000 1.375 204 F CB -0.175 38.773 39.000 -0.087 0.000 1.109 204 F HN -0.185 nan 8.300 nan 0.000 0.585 205 I N 1.454 121.949 120.570 -0.124 0.000 2.821 205 I HA -0.165 4.005 4.170 0.000 0.000 0.294 205 I C 0.799 176.894 176.117 -0.036 0.000 1.210 205 I CA 0.447 61.678 61.300 -0.115 0.000 1.430 205 I CB -0.595 37.296 38.000 -0.181 0.000 1.356 205 I HN 0.130 nan 8.210 nan 0.000 0.563 206 N N 4.672 123.370 118.700 -0.003 0.000 2.681 206 N HA 0.186 4.926 4.740 0.000 0.000 0.311 206 N C 0.960 176.461 175.510 -0.014 0.000 1.303 206 N CA -0.510 52.542 53.050 0.002 0.000 0.926 206 N CB 0.683 39.180 38.487 0.017 0.000 1.136 206 N HN 0.210 nan 8.380 nan 0.000 0.592 207 K N 0.315 120.709 120.400 -0.010 0.000 2.107 207 K HA -0.081 4.239 4.320 0.000 0.000 0.211 207 K C -1.635 174.955 176.600 -0.018 0.000 1.049 207 K CA 1.254 57.531 56.287 -0.017 0.000 0.927 207 K CB -1.317 31.177 32.500 -0.009 0.000 0.714 207 K HN 0.570 nan 8.250 nan 0.000 0.452 208 P HA -0.042 nan 4.420 nan 0.000 0.258 208 P C -0.721 176.574 177.300 -0.009 0.000 1.214 208 P CA 0.409 63.508 63.100 -0.002 0.000 0.872 208 P CB 0.923 32.631 31.700 0.013 0.000 0.890 209 E N 1.298 121.487 120.200 -0.019 0.000 2.331 209 E HA -0.140 4.210 4.350 0.000 0.000 0.199 209 E C 1.609 178.198 176.600 -0.018 0.000 1.008 209 E CA 1.514 57.896 56.400 -0.031 0.000 0.843 209 E CB -0.862 28.817 29.700 -0.036 0.000 0.761 209 E HN 0.546 nan 8.360 nan 0.000 0.507 210 T N -2.280 112.274 114.554 -0.000 0.000 3.219 210 T HA 0.097 4.447 4.350 0.000 0.000 0.264 210 T C 1.475 176.187 174.700 0.021 0.000 1.178 210 T CA 0.386 62.493 62.100 0.011 0.000 1.057 210 T CB -0.402 68.482 68.868 0.026 0.000 0.919 210 T HN 0.303 nan 8.240 nan 0.000 0.545 211 G N 0.152 108.966 108.800 0.024 0.000 2.182 211 G HA2 0.126 4.086 3.960 0.000 0.000 0.248 211 G HA3 0.126 4.086 3.960 0.000 0.000 0.248 211 G C 0.070 175.060 174.900 0.150 0.000 1.042 211 G CA -0.193 44.945 45.100 0.063 0.000 0.775 211 G HN 1.189 nan 8.290 nan 0.000 0.501 212 A N -1.735 121.152 122.820 0.112 0.000 2.483 212 A HA 1.037 5.357 4.320 0.000 0.000 0.286 212 A C -0.311 177.340 177.584 0.112 0.000 1.207 212 A CA -0.164 51.961 52.037 0.146 0.000 0.764 212 A CB 2.311 21.358 19.000 0.078 0.000 1.341 212 A HN 1.851 nan 8.150 nan 0.000 0.428 213 V N 0.172 120.153 119.914 0.111 0.000 2.569 213 V HA 0.681 4.802 4.120 0.000 0.000 0.301 213 V C -1.437 174.680 176.094 0.037 0.000 1.044 213 V CA -0.304 62.039 62.300 0.072 0.000 0.874 213 V CB 1.475 33.356 31.823 0.096 0.000 1.002 213 V HN 0.927 nan 8.190 nan 0.000 0.424 214 E N 5.393 125.604 120.200 0.019 0.000 2.179 214 E HA 0.718 5.068 4.350 0.000 0.000 0.275 214 E C -1.137 175.462 176.600 -0.002 0.000 0.945 214 E CA -0.246 56.157 56.400 0.005 0.000 0.792 214 E CB 1.941 31.643 29.700 0.002 0.000 1.125 214 E HN 0.757 nan 8.360 nan 0.000 0.397 215 L N 2.924 124.141 121.223 -0.011 0.000 2.406 215 L HA 0.407 4.747 4.340 0.000 0.000 0.270 215 L C -0.624 176.232 176.870 -0.024 0.000 0.982 215 L CA -0.888 53.943 54.840 -0.015 0.000 0.843 215 L CB 1.719 43.767 42.059 -0.019 0.000 1.225 215 L HN 0.376 nan 8.230 nan 0.000 0.412 216 E N 1.490 121.675 120.200 -0.025 0.000 2.259 216 E HA 0.238 4.588 4.350 0.000 0.000 0.281 216 E C 0.207 176.772 176.600 -0.057 0.000 1.037 216 E CA 0.178 56.557 56.400 -0.036 0.000 0.854 216 E CB 0.885 30.568 29.700 -0.028 0.000 1.051 216 E HN 0.524 nan 8.360 nan 0.000 0.409 217 S N 2.718 118.372 115.700 -0.077 0.000 3.550 217 S HA -0.140 4.331 4.470 0.000 0.000 0.372 217 S C -2.216 172.277 174.600 -0.178 0.000 0.966 217 S CA 0.465 58.586 58.200 -0.131 0.000 1.229 217 S CB -1.534 61.584 63.200 -0.137 0.000 0.917 217 S HN 0.484 nan 8.310 nan 0.000 0.496 218 P HA 0.421 nan 4.420 nan 0.000 0.276 218 P C -0.299 176.932 177.300 -0.115 0.000 1.244 218 P CA -0.501 62.549 63.100 -0.083 0.000 0.801 218 P CB 0.484 32.170 31.700 -0.023 0.000 1.006 219 F N 1.302 121.249 119.950 -0.003 0.000 2.391 219 F HA 0.248 4.775 4.527 0.000 0.000 0.359 219 F C 0.701 176.501 175.800 -0.000 0.000 1.122 219 F CA -0.576 57.424 58.000 -0.000 0.000 1.120 219 F CB 0.402 39.401 39.000 -0.000 0.000 1.142 219 F HN 0.050 nan 8.300 nan 0.000 0.483 220 I N 5.880 126.582 120.570 0.221 0.000 2.352 220 I HA 0.142 4.312 4.170 0.000 0.000 0.290 220 I C -0.335 175.850 176.117 0.115 0.000 1.036 220 I CA -0.775 60.604 61.300 0.132 0.000 1.336 220 I CB 0.832 38.892 38.000 0.100 0.000 1.407 220 I HN 0.307 nan 8.210 nan 0.000 0.497 221 L N 8.620 129.888 121.223 0.076 0.000 2.276 221 L HA 0.481 4.821 4.340 0.000 0.000 0.286 221 L C -0.926 175.964 176.870 0.034 0.000 1.024 221 L CA -0.265 54.600 54.840 0.042 0.000 0.826 221 L CB 0.904 42.977 42.059 0.023 0.000 1.211 221 L HN 0.354 nan 8.230 nan 0.000 0.422 222 L N 6.236 127.474 121.223 0.025 0.000 2.262 222 L HA 0.820 5.160 4.340 0.000 0.000 0.288 222 L C 0.003 176.876 176.870 0.004 0.000 1.035 222 L CA -0.064 54.783 54.840 0.013 0.000 0.820 222 L CB 1.330 43.392 42.059 0.006 0.000 1.204 222 L HN 0.768 nan 8.230 nan 0.000 0.424 223 A N 1.624 124.447 122.820 0.005 0.000 2.385 223 A HA 0.527 4.847 4.320 0.000 0.000 0.290 223 A C 0.069 177.655 177.584 0.003 0.000 1.094 223 A CA -0.623 51.416 52.037 0.003 0.000 0.729 223 A CB 0.715 19.719 19.000 0.007 0.000 1.194 223 A HN 0.724 nan 8.150 nan 0.000 0.442 224 D N 2.068 122.468 120.400 -0.001 0.000 2.324 224 D HA -0.019 4.621 4.640 0.000 0.000 0.235 224 D C 0.447 176.752 176.300 0.009 0.000 1.095 224 D CA 0.302 54.302 54.000 -0.000 0.000 0.871 224 D CB 0.184 40.980 40.800 -0.007 0.000 0.906 224 D HN 0.526 nan 8.370 nan 0.000 0.522 225 K N 0.694 121.100 120.400 0.011 0.000 2.098 225 K HA 0.209 4.530 4.320 0.000 0.000 0.244 225 K C -0.338 176.274 176.600 0.020 0.000 1.014 225 K CA -0.689 55.606 56.287 0.014 0.000 0.917 225 K CB 0.903 33.409 32.500 0.011 0.000 1.072 225 K HN -0.229 nan 8.250 nan 0.000 0.477 226 K N 3.165 123.578 120.400 0.022 0.000 2.268 226 K HA 0.272 4.592 4.320 0.000 0.000 0.276 226 K C -0.557 176.058 176.600 0.025 0.000 1.080 226 K CA -0.598 55.705 56.287 0.027 0.000 0.910 226 K CB 0.700 33.216 32.500 0.026 0.000 1.163 226 K HN 0.411 nan 8.250 nan 0.000 0.465 227 I N 3.495 124.083 120.570 0.030 0.000 2.308 227 I HA 0.000 4.171 4.170 0.000 0.000 0.293 227 I C 1.201 177.337 176.117 0.032 0.000 1.078 227 I CA 0.199 61.516 61.300 0.029 0.000 1.292 227 I CB 0.262 38.281 38.000 0.032 0.000 1.423 227 I HN 0.580 nan 8.210 nan 0.000 0.493 228 S N 3.674 119.388 115.700 0.025 0.000 2.506 228 S HA 0.152 4.622 4.470 0.000 0.000 0.219 228 S C 0.714 175.325 174.600 0.018 0.000 1.031 228 S CA -0.271 57.942 58.200 0.022 0.000 0.911 228 S CB 0.426 63.636 63.200 0.017 0.000 0.812 228 S HN 0.646 nan 8.310 nan 0.000 0.497 229 N N 0.893 119.603 118.700 0.017 0.000 2.269 229 N HA 0.389 5.129 4.740 0.000 0.000 0.304 229 N C 0.426 175.945 175.510 0.015 0.000 1.072 229 N CA -0.576 52.482 53.050 0.014 0.000 0.802 229 N CB 1.801 40.294 38.487 0.009 0.000 1.348 229 N HN 0.130 nan 8.380 nan 0.000 0.484 230 I N 1.591 122.170 120.570 0.015 0.000 2.617 230 I HA 0.076 4.247 4.170 0.000 0.000 0.256 230 I C 2.037 178.160 176.117 0.010 0.000 1.167 230 I CA 0.651 61.961 61.300 0.016 0.000 1.469 230 I CB -0.370 37.640 38.000 0.017 0.000 1.098 230 I HN 0.424 nan 8.210 nan 0.000 0.436 231 R N 1.770 122.275 120.500 0.007 0.000 2.168 231 R HA -0.259 4.081 4.340 0.000 0.000 0.242 231 R C 1.805 178.106 176.300 0.002 0.000 1.123 231 R CA 2.478 58.580 56.100 0.004 0.000 0.928 231 R CB -0.875 29.427 30.300 0.003 0.000 0.873 231 R HN 0.625 nan 8.270 nan 0.000 0.434 232 E N 0.009 120.211 120.200 0.003 0.000 2.485 232 E HA -0.085 4.265 4.350 0.000 0.000 0.194 232 E C 1.311 177.910 176.600 -0.002 0.000 1.098 232 E CA 0.711 57.111 56.400 -0.000 0.000 0.878 232 E CB -0.035 29.666 29.700 0.001 0.000 0.939 232 E HN 0.406 nan 8.360 nan 0.000 0.503 233 M N -0.351 119.249 119.600 -0.000 0.000 2.251 233 M HA 0.248 4.728 4.480 0.000 0.000 0.308 233 M C 0.876 177.173 176.300 -0.006 0.000 0.967 233 M CA 0.085 55.383 55.300 -0.002 0.000 1.103 233 M CB 0.364 32.967 32.600 0.006 0.000 1.815 233 M HN 0.184 nan 8.290 nan 0.000 0.623 234 L N 1.227 122.449 121.223 -0.003 0.000 2.021 234 L HA -0.197 4.143 4.340 0.000 0.000 0.215 234 L C -0.813 176.050 176.870 -0.011 0.000 1.074 234 L CA 1.796 56.634 54.840 -0.003 0.000 0.760 234 L CB -2.216 39.843 42.059 -0.001 0.000 0.889 234 L HN 0.227 nan 8.230 nan 0.000 0.433 235 P HA -0.161 nan 4.420 nan 0.000 0.215 235 P C 1.916 179.193 177.300 -0.038 0.000 1.157 235 P CA 1.325 64.410 63.100 -0.024 0.000 0.874 235 P CB 0.015 31.701 31.700 -0.024 0.000 0.790 236 V N -0.536 119.352 119.914 -0.044 0.000 2.261 236 V HA -0.250 3.870 4.120 0.000 0.000 0.246 236 V C 2.481 178.536 176.094 -0.064 0.000 1.047 236 V CA 1.757 64.016 62.300 -0.068 0.000 1.015 236 V CB -1.483 30.303 31.823 -0.061 0.000 0.642 236 V HN 0.058 nan 8.190 nan 0.000 0.446 237 L N -0.229 120.974 121.223 -0.033 0.000 2.043 237 L HA -0.264 4.076 4.340 0.000 0.000 0.212 237 L C 2.638 179.499 176.870 -0.014 0.000 1.075 237 L CA 1.918 56.750 54.840 -0.015 0.000 0.752 237 L CB -0.708 41.352 42.059 0.003 0.000 0.891 237 L HN 0.425 nan 8.230 nan 0.000 0.432 238 E N -0.042 120.147 120.200 -0.018 0.000 2.051 238 E HA -0.228 4.122 4.350 0.000 0.000 0.192 238 E C 2.334 178.921 176.600 -0.022 0.000 0.991 238 E CA 1.190 57.583 56.400 -0.013 0.000 0.799 238 E CB -0.237 29.455 29.700 -0.013 0.000 0.748 238 E HN 0.517 nan 8.360 nan 0.000 0.449 239 A N 1.018 123.809 122.820 -0.047 0.000 1.908 239 A HA -0.170 4.150 4.320 0.000 0.000 0.218 239 A C 2.533 180.073 177.584 -0.075 0.000 1.181 239 A CA 1.387 53.382 52.037 -0.070 0.000 0.627 239 A CB -0.776 18.155 19.000 -0.116 0.000 0.818 239 A HN 0.124 nan 8.150 nan 0.000 0.445 240 V N -0.100 119.762 119.914 -0.088 0.000 2.295 240 V HA -0.267 3.853 4.120 0.000 0.000 0.246 240 V C 3.060 179.187 176.094 0.055 0.000 1.049 240 V CA 1.973 64.257 62.300 -0.028 0.000 1.024 240 V CB -1.354 30.465 31.823 -0.005 0.000 0.648 240 V HN 0.628 nan 8.190 nan 0.000 0.447 241 A N -0.132 122.706 122.820 0.030 0.000 1.908 241 A HA -0.269 4.051 4.320 0.000 0.000 0.218 241 A C 2.277 179.885 177.584 0.041 0.000 1.181 241 A CA 2.103 54.163 52.037 0.038 0.000 0.627 241 A CB -0.488 18.526 19.000 0.024 0.000 0.818 241 A HN 0.567 nan 8.150 nan 0.000 0.445 242 K N -0.429 119.988 120.400 0.029 0.000 2.147 242 K HA -0.055 4.265 4.320 0.000 0.000 0.205 242 K C 2.034 178.666 176.600 0.055 0.000 1.049 242 K CA 1.070 57.376 56.287 0.031 0.000 0.936 242 K CB -0.261 32.249 32.500 0.016 0.000 0.722 242 K HN 0.467 nan 8.250 nan 0.000 0.446 243 A N 0.281 123.154 122.820 0.089 0.000 2.123 243 A HA 0.140 4.460 4.320 0.000 0.000 0.214 243 A C 1.735 179.386 177.584 0.112 0.000 1.152 243 A CA 1.032 53.155 52.037 0.143 0.000 0.728 243 A CB -0.378 18.810 19.000 0.314 0.000 0.814 243 A HN 0.410 nan 8.150 nan 0.000 0.464 244 G N -0.606 108.249 108.800 0.091 0.000 2.220 244 G HA2 -0.324 3.637 3.960 0.000 0.000 0.269 244 G HA3 -0.324 3.637 3.960 0.000 0.000 0.269 244 G C 0.340 175.280 174.900 0.067 0.000 0.977 244 G CA 0.905 46.044 45.100 0.065 0.000 0.634 244 G HN 0.623 nan 8.290 nan 0.000 0.539 245 K N 1.761 122.223 120.400 0.102 0.000 2.185 245 K HA 0.449 4.769 4.320 0.000 0.000 0.271 245 K C -1.830 174.832 176.600 0.102 0.000 1.013 245 K CA -1.447 54.883 56.287 0.070 0.000 0.943 245 K CB 1.205 33.715 32.500 0.016 0.000 0.998 245 K HN 0.147 nan 8.250 nan 0.000 0.468 246 P HA 0.097 nan 4.420 nan 0.000 0.277 246 P C -1.070 176.284 177.300 0.090 0.000 1.276 246 P CA -0.444 62.689 63.100 0.055 0.000 0.788 246 P CB 0.598 32.310 31.700 0.019 0.000 1.114 247 L N 0.027 121.287 121.223 0.062 0.000 2.388 247 L HA 0.609 4.949 4.340 0.000 0.000 0.264 247 L C -1.559 175.316 176.870 0.009 0.000 0.998 247 L CA -0.982 53.903 54.840 0.075 0.000 0.817 247 L CB 1.908 44.008 42.059 0.069 0.000 1.338 247 L HN 0.164 nan 8.230 nan 0.000 0.414 248 L N 5.429 126.667 121.223 0.026 0.000 2.343 248 L HA 0.631 4.971 4.340 0.000 0.000 0.278 248 L C -1.333 175.544 176.870 0.012 0.000 0.996 248 L CA -0.098 54.737 54.840 -0.009 0.000 0.831 248 L CB 1.307 43.374 42.059 0.014 0.000 1.232 248 L HN 0.531 nan 8.230 nan 0.000 0.413 249 I N 6.741 127.300 120.570 -0.018 0.000 2.307 249 I HA 0.346 4.516 4.170 0.000 0.000 0.289 249 I C -0.429 175.710 176.117 0.037 0.000 1.021 249 I CA -0.259 61.047 61.300 0.011 0.000 1.224 249 I CB 0.981 38.983 38.000 0.002 0.000 1.376 249 I HN 0.504 nan 8.210 nan 0.000 0.470 250 I N 6.589 127.193 120.570 0.056 0.000 2.347 250 I HA 0.541 4.711 4.170 0.000 0.000 0.283 250 I C 0.339 176.480 176.117 0.040 0.000 1.058 250 I CA -0.061 61.283 61.300 0.073 0.000 1.202 250 I CB 0.906 38.959 38.000 0.087 0.000 1.386 250 I HN 0.619 nan 8.210 nan 0.000 0.475 251 A N 4.607 127.454 122.820 0.044 0.000 2.437 251 A HA 0.438 4.758 4.320 0.000 0.000 0.288 251 A C 0.949 178.553 177.584 0.034 0.000 1.201 251 A CA -0.539 51.517 52.037 0.032 0.000 0.795 251 A CB 1.372 20.394 19.000 0.036 0.000 1.359 251 A HN 0.689 nan 8.150 nan 0.000 0.435 252 E N -0.710 119.507 120.200 0.029 0.000 2.085 252 E HA -0.156 4.194 4.350 0.000 0.000 0.194 252 E C -0.544 176.085 176.600 0.048 0.000 0.994 252 E CA 1.627 58.047 56.400 0.034 0.000 0.801 252 E CB 0.145 29.864 29.700 0.032 0.000 0.743 252 E HN 0.585 nan 8.360 nan 0.000 0.453 253 D N -1.737 118.693 120.400 0.050 0.000 2.738 253 D HA 0.090 4.730 4.640 0.000 0.000 0.229 253 D C -1.894 174.441 176.300 0.058 0.000 1.200 253 D CA -0.425 53.610 54.000 0.059 0.000 0.746 253 D CB 1.637 42.468 40.800 0.052 0.000 1.597 253 D HN -0.130 nan 8.370 nan 0.000 0.471 254 V N 3.267 123.225 119.914 0.073 0.000 2.347 254 V HA 0.389 4.509 4.120 0.000 0.000 0.280 254 V C 0.091 176.226 176.094 0.067 0.000 1.021 254 V CA -0.562 61.783 62.300 0.075 0.000 0.847 254 V CB 1.376 33.262 31.823 0.105 0.000 0.990 254 V HN 0.400 nan 8.190 nan 0.000 0.444 255 E N 3.046 123.275 120.200 0.048 0.000 2.283 255 E HA 0.385 4.735 4.350 0.000 0.000 0.278 255 E C 0.889 177.504 176.600 0.025 0.000 1.027 255 E CA -0.279 56.141 56.400 0.033 0.000 0.843 255 E CB 1.304 31.018 29.700 0.023 0.000 1.062 255 E HN 0.811 nan 8.360 nan 0.000 0.401 256 G N 2.821 111.628 108.800 0.012 0.000 3.392 256 G HA2 -0.100 3.860 3.960 0.000 0.000 0.247 256 G HA3 -0.100 3.860 3.960 0.000 0.000 0.247 256 G C 0.412 175.303 174.900 -0.014 0.000 1.161 256 G CA 0.039 45.134 45.100 -0.008 0.000 1.739 256 G HN 0.532 nan 8.290 nan 0.000 0.619 257 E N -0.349 119.849 120.200 -0.003 0.000 2.134 257 E HA 0.238 4.588 4.350 0.000 0.000 0.194 257 E C 2.240 178.836 176.600 -0.006 0.000 0.937 257 E CA 0.752 57.148 56.400 -0.006 0.000 0.874 257 E CB 0.389 30.088 29.700 -0.000 0.000 0.853 257 E HN 0.393 nan 8.360 nan 0.000 0.471 258 A N -0.074 122.748 122.820 0.003 0.000 1.878 258 A HA 0.150 4.471 4.320 0.000 0.000 0.201 258 A C 1.635 179.228 177.584 0.014 0.000 1.684 258 A CA -0.202 51.837 52.037 0.005 0.000 1.113 258 A CB -0.313 18.691 19.000 0.006 0.000 1.131 258 A HN 0.118 nan 8.150 nan 0.000 0.472 259 L N 0.651 121.889 121.223 0.025 0.000 1.950 259 L HA 0.094 4.434 4.340 0.000 0.000 0.210 259 L C 2.687 179.593 176.870 0.060 0.000 1.079 259 L CA 2.426 57.292 54.840 0.043 0.000 0.754 259 L CB -0.682 41.407 42.059 0.049 0.000 0.889 259 L HN 0.346 nan 8.230 nan 0.000 0.433 260 A N -1.552 121.308 122.820 0.067 0.000 1.986 260 A HA -0.250 4.070 4.320 0.000 0.000 0.220 260 A C 2.172 179.758 177.584 0.004 0.000 1.171 260 A CA 2.450 54.533 52.037 0.077 0.000 0.640 260 A CB -1.337 17.698 19.000 0.058 0.000 0.811 260 A HN 0.641 nan 8.150 nan 0.000 0.451 261 T N 0.301 114.847 114.554 -0.013 0.000 2.643 261 T HA -0.009 4.341 4.350 0.000 0.000 0.264 261 T C 2.281 176.965 174.700 -0.026 0.000 1.045 261 T CA 1.764 63.839 62.100 -0.042 0.000 1.155 261 T CB -0.614 68.235 68.868 -0.033 0.000 0.863 261 T HN 0.620 nan 8.240 nan 0.000 0.420 262 A N 1.158 123.981 122.820 0.004 0.000 1.873 262 A HA -0.025 4.295 4.320 0.000 0.000 0.215 262 A C 2.613 180.223 177.584 0.044 0.000 1.186 262 A CA 1.367 53.414 52.037 0.018 0.000 0.616 262 A CB -1.190 17.824 19.000 0.023 0.000 0.823 262 A HN 0.320 nan 8.150 nan 0.000 0.442 263 V N -0.415 119.549 119.914 0.082 0.000 2.453 263 V HA -0.255 3.865 4.120 0.000 0.000 0.252 263 V C 2.355 178.561 176.094 0.186 0.000 1.068 263 V CA 2.121 64.519 62.300 0.164 0.000 1.070 263 V CB -0.710 31.265 31.823 0.253 0.000 0.664 263 V HN 0.396 nan 8.190 nan 0.000 0.461 264 V N -0.635 119.305 119.914 0.043 0.000 2.543 264 V HA -0.026 4.094 4.120 0.000 0.000 0.232 264 V C 2.088 178.159 176.094 -0.039 0.000 1.087 264 V CA 1.255 63.508 62.300 -0.078 0.000 1.113 264 V CB -0.734 30.903 31.823 -0.311 0.000 0.779 264 V HN 0.424 nan 8.190 nan 0.000 0.495 265 N N 0.583 119.243 118.700 -0.068 0.000 2.137 265 N HA -0.166 4.574 4.740 0.000 0.000 0.190 265 N C 1.722 177.226 175.510 -0.009 0.000 1.017 265 N CA 2.231 55.253 53.050 -0.047 0.000 0.859 265 N CB -0.165 38.284 38.487 -0.063 0.000 1.002 265 N HN 0.495 nan 8.380 nan 0.000 0.428 266 T N 1.240 115.797 114.554 0.006 0.000 2.925 266 T HA 0.213 4.563 4.350 0.000 0.000 0.245 266 T C 1.340 176.059 174.700 0.033 0.000 1.025 266 T CA 0.083 62.193 62.100 0.018 0.000 1.149 266 T CB 0.259 69.138 68.868 0.019 0.000 0.866 266 T HN 0.085 nan 8.240 nan 0.000 0.437 267 I N 3.009 123.611 120.570 0.052 0.000 2.397 267 I HA 0.110 4.280 4.170 0.000 0.000 0.291 267 I C 0.911 177.073 176.117 0.074 0.000 1.125 267 I CA 0.017 61.358 61.300 0.069 0.000 1.961 267 I CB -0.009 38.048 38.000 0.096 0.000 1.508 267 I HN -0.043 nan 8.210 nan 0.000 0.886 268 R N 2.339 122.870 120.500 0.052 0.000 2.427 268 R HA 0.297 4.637 4.340 0.000 0.000 0.262 268 R C 1.190 177.514 176.300 0.040 0.000 0.943 268 R CA 0.221 56.350 56.100 0.047 0.000 1.081 268 R CB 0.961 31.282 30.300 0.035 0.000 1.166 268 R HN 0.664 nan 8.270 nan 0.000 0.534 269 G N -0.122 108.703 108.800 0.042 0.000 4.103 269 G HA2 -0.118 3.842 3.960 0.000 0.000 0.163 269 G HA3 -0.118 3.842 3.960 0.000 0.000 0.163 269 G C 0.874 175.795 174.900 0.034 0.000 0.840 269 G CA -0.185 44.936 45.100 0.034 0.000 0.905 269 G HN 0.180 nan 8.290 nan 0.000 0.377 270 I N 1.196 121.787 120.570 0.035 0.000 2.226 270 I HA 0.110 4.280 4.170 0.000 0.000 0.245 270 I C 0.318 176.457 176.117 0.037 0.000 1.100 270 I CA 1.505 62.825 61.300 0.032 0.000 1.374 270 I CB 0.123 38.141 38.000 0.030 0.000 1.057 270 I HN 0.017 nan 8.210 nan 0.000 0.413 271 V N -0.041 119.900 119.914 0.045 0.000 3.160 271 V HA 0.346 4.466 4.120 0.000 0.000 0.310 271 V C -0.835 175.293 176.094 0.056 0.000 1.181 271 V CA -1.045 61.285 62.300 0.049 0.000 1.047 271 V CB 1.874 33.728 31.823 0.051 0.000 1.068 271 V HN -0.042 nan 8.190 nan 0.000 0.441 272 K N 1.253 121.684 120.400 0.051 0.000 2.473 272 K HA 0.685 5.005 4.320 0.000 0.000 0.246 272 K C -1.546 175.072 176.600 0.030 0.000 1.011 272 K CA -0.262 56.053 56.287 0.048 0.000 0.984 272 K CB 1.695 34.215 32.500 0.033 0.000 1.250 272 K HN 0.425 nan 8.250 nan 0.000 0.454 273 V N 1.777 121.712 119.914 0.034 0.000 2.540 273 V HA 0.687 4.807 4.120 0.000 0.000 0.302 273 V C -0.436 175.498 176.094 -0.268 0.000 1.035 273 V CA -0.909 61.366 62.300 -0.041 0.000 0.873 273 V CB 1.652 33.488 31.823 0.022 0.000 0.992 273 V HN 0.774 nan 8.190 nan 0.000 0.428 274 A N 3.451 126.013 122.820 -0.430 0.000 2.401 274 A HA 1.024 5.344 4.320 0.000 0.000 0.310 274 A C -0.420 176.785 177.584 -0.633 0.000 1.075 274 A CA -0.347 51.151 52.037 -0.899 0.000 0.746 274 A CB 1.903 20.629 19.000 -0.456 0.000 1.277 274 A HN 1.490 nan 8.150 nan 0.000 0.425 275 A N 0.654 123.043 122.820 -0.719 0.000 2.414 275 A HA 0.833 5.153 4.320 0.000 0.000 0.306 275 A C -0.512 177.076 177.584 0.006 0.000 1.054 275 A CA -0.066 51.863 52.037 -0.181 0.000 0.724 275 A CB 1.359 20.355 19.000 -0.007 0.000 1.267 275 A HN 2.321 nan 8.150 nan 0.000 0.418 276 V N -1.007 118.947 119.914 0.066 0.000 3.114 276 V HA 0.650 4.770 4.120 0.000 0.000 0.308 276 V C -0.665 175.514 176.094 0.142 0.000 1.168 276 V CA -1.233 61.143 62.300 0.126 0.000 1.015 276 V CB 1.618 33.523 31.823 0.137 0.000 1.050 276 V HN 0.857 nan 8.190 nan 0.000 0.433 277 K N 1.698 122.189 120.400 0.151 0.000 2.185 277 K HA 0.728 5.048 4.320 0.000 0.000 0.271 277 K C 0.333 177.006 176.600 0.122 0.000 1.013 277 K CA 0.147 56.507 56.287 0.121 0.000 0.943 277 K CB 1.576 34.140 32.500 0.107 0.000 0.998 277 K HN 1.132 nan 8.250 nan 0.000 0.468 278 A N 3.976 126.821 122.820 0.040 0.000 2.445 278 A HA 0.209 4.529 4.320 0.000 0.000 0.242 278 A C -2.058 175.477 177.584 -0.081 0.000 1.075 278 A CA -1.064 50.931 52.037 -0.070 0.000 0.777 278 A CB -0.367 18.594 19.000 -0.065 0.000 1.013 278 A HN 0.459 nan 8.150 nan 0.000 0.493 279 P HA 0.389 nan 4.420 nan 0.000 0.275 279 P C 0.646 177.911 177.300 -0.058 0.000 1.228 279 P CA 1.412 64.428 63.100 -0.140 0.000 0.786 279 P CB 0.715 32.209 31.700 -0.344 0.000 0.927 280 G N 2.153 110.974 108.800 0.036 0.000 2.750 280 G HA2 -0.088 3.873 3.960 0.000 0.000 0.228 280 G HA3 -0.088 3.873 3.960 0.000 0.000 0.228 280 G C -0.771 174.228 174.900 0.165 0.000 1.367 280 G CA 0.008 45.155 45.100 0.079 0.000 0.871 280 G HN 0.743 nan 8.290 nan 0.000 0.560 281 F N -2.187 117.768 119.950 0.010 0.000 2.726 281 F HA 0.833 5.360 4.527 0.000 0.000 0.324 281 F C 1.119 176.929 175.800 0.016 0.000 1.140 281 F CA 0.265 58.272 58.000 0.013 0.000 0.964 281 F CB 0.882 39.895 39.000 0.022 0.000 1.399 281 F HN 2.467 nan 8.300 nan 0.000 0.491 282 G N 1.299 110.154 108.800 0.092 0.000 2.582 282 G HA2 -0.319 3.641 3.960 0.000 0.000 0.288 282 G HA3 -0.319 3.641 3.960 0.000 0.000 0.288 282 G C 0.283 175.116 174.900 -0.113 0.000 1.247 282 G CA 0.717 45.779 45.100 -0.063 0.000 0.972 282 G HN 0.883 nan 8.290 nan 0.000 0.557 283 D N 0.437 120.753 120.400 -0.139 0.000 2.144 283 D HA -0.046 4.595 4.640 0.000 0.000 0.200 283 D C 2.639 178.869 176.300 -0.117 0.000 0.978 283 D CA 1.340 55.282 54.000 -0.097 0.000 0.833 283 D CB -0.213 40.544 40.800 -0.073 0.000 0.961 283 D HN 0.520 nan 8.370 nan 0.000 0.470 284 R N 0.595 120.987 120.500 -0.180 0.000 2.105 284 R HA -0.068 4.272 4.340 0.000 0.000 0.239 284 R C 2.360 178.581 176.300 -0.131 0.000 1.135 284 R CA 0.853 56.856 56.100 -0.162 0.000 0.967 284 R CB -0.192 29.981 30.300 -0.211 0.000 0.861 284 R HN 0.118 nan 8.270 nan 0.000 0.442 285 R N 1.587 122.013 120.500 -0.122 0.000 2.091 285 R HA -0.185 4.155 4.340 0.000 0.000 0.238 285 R C 1.580 177.833 176.300 -0.080 0.000 1.136 285 R CA 1.813 57.865 56.100 -0.080 0.000 0.959 285 R CB 0.017 30.302 30.300 -0.026 0.000 0.856 285 R HN 0.181 nan 8.270 nan 0.000 0.437 286 K N -0.214 120.146 120.400 -0.067 0.000 2.025 286 K HA -0.047 4.273 4.320 0.000 0.000 0.207 286 K C 2.196 178.759 176.600 -0.063 0.000 1.049 286 K CA 1.228 57.482 56.287 -0.055 0.000 0.933 286 K CB -0.163 32.313 32.500 -0.041 0.000 0.714 286 K HN 0.202 nan 8.250 nan 0.000 0.438 287 A N 1.741 124.519 122.820 -0.070 0.000 1.865 287 A HA -0.191 4.129 4.320 0.000 0.000 0.217 287 A C 2.226 179.764 177.584 -0.077 0.000 1.191 287 A CA 1.701 53.698 52.037 -0.067 0.000 0.623 287 A CB -0.575 18.382 19.000 -0.071 0.000 0.826 287 A HN 0.178 nan 8.150 nan 0.000 0.444 288 M N -0.772 118.769 119.600 -0.099 0.000 2.108 288 M HA -0.140 4.340 4.480 0.000 0.000 0.261 288 M C 2.187 178.406 176.300 -0.135 0.000 1.066 288 M CA 1.434 56.660 55.300 -0.124 0.000 1.107 288 M CB -0.541 31.961 32.600 -0.162 0.000 1.356 288 M HN 0.385 nan 8.290 nan 0.000 0.406 289 L N 0.096 121.241 121.223 -0.129 0.000 2.127 289 L HA -0.262 4.078 4.340 0.000 0.000 0.211 289 L C 2.882 179.710 176.870 -0.071 0.000 1.089 289 L CA 1.317 56.090 54.840 -0.111 0.000 0.757 289 L CB -0.635 41.374 42.059 -0.083 0.000 0.899 289 L HN 0.481 nan 8.230 nan 0.000 0.434 290 Q N 0.337 120.102 119.800 -0.059 0.000 2.050 290 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 290 Q C 1.544 177.523 176.000 -0.035 0.000 0.980 290 Q CA 2.063 57.842 55.803 -0.040 0.000 0.840 290 Q CB -0.122 28.594 28.738 -0.036 0.000 0.898 290 Q HN 0.494 nan 8.270 nan 0.000 0.424 291 D N 0.936 121.309 120.400 -0.045 0.000 2.116 291 D HA -0.168 4.472 4.640 0.000 0.000 0.193 291 D C 2.113 178.399 176.300 -0.023 0.000 0.998 291 D CA 1.474 55.453 54.000 -0.034 0.000 0.836 291 D CB -0.461 40.313 40.800 -0.043 0.000 0.951 291 D HN 0.385 nan 8.370 nan 0.000 0.449 292 I N 1.023 121.569 120.570 -0.040 0.000 2.286 292 I HA -0.245 3.925 4.170 0.000 0.000 0.248 292 I C 2.486 178.606 176.117 0.005 0.000 1.115 292 I CA 0.930 62.223 61.300 -0.013 0.000 1.392 292 I CB -0.293 37.678 38.000 -0.048 0.000 1.065 292 I HN -0.063 nan 8.210 nan 0.000 0.418 293 A N 1.347 124.163 122.820 -0.007 0.000 1.845 293 A HA -0.252 4.068 4.320 0.000 0.000 0.215 293 A C 2.500 180.090 177.584 0.010 0.000 1.195 293 A CA 2.804 54.844 52.037 0.005 0.000 0.616 293 A CB -1.352 17.645 19.000 -0.004 0.000 0.832 293 A HN 0.514 nan 8.150 nan 0.000 0.443 294 T N -1.510 113.046 114.554 0.003 0.000 2.746 294 T HA -0.144 4.206 4.350 0.000 0.000 0.267 294 T C 1.848 176.554 174.700 0.010 0.000 1.039 294 T CA 1.360 63.462 62.100 0.005 0.000 1.142 294 T CB -0.529 68.338 68.868 -0.001 0.000 0.866 294 T HN 0.218 nan 8.240 nan 0.000 0.444 295 L N 2.558 123.788 121.223 0.012 0.000 2.042 295 L HA -0.076 4.264 4.340 0.000 0.000 0.210 295 L C 2.432 179.316 176.870 0.022 0.000 1.076 295 L CA 2.748 57.599 54.840 0.017 0.000 0.749 295 L CB -1.565 40.509 42.059 0.025 0.000 0.893 295 L HN 0.638 nan 8.230 nan 0.000 0.432 296 T N -4.026 110.545 114.554 0.029 0.000 3.107 296 T HA 0.251 4.601 4.350 0.000 0.000 0.249 296 T C 1.393 176.114 174.700 0.035 0.000 1.096 296 T CA 0.522 62.642 62.100 0.033 0.000 1.012 296 T CB 0.078 68.975 68.868 0.047 0.000 0.977 296 T HN 0.581 nan 8.240 nan 0.000 0.527 297 G N 0.544 109.362 108.800 0.029 0.000 2.162 297 G HA2 -0.082 3.878 3.960 0.000 0.000 0.260 297 G HA3 -0.082 3.878 3.960 0.000 0.000 0.260 297 G C 0.413 175.337 174.900 0.040 0.000 0.976 297 G CA -0.123 44.995 45.100 0.031 0.000 0.655 297 G HN 1.036 nan 8.290 nan 0.000 0.533 298 G N -0.931 107.896 108.800 0.044 0.000 2.531 298 G HA2 0.805 4.765 3.960 0.000 0.000 0.313 298 G HA3 0.805 4.765 3.960 0.000 0.000 0.313 298 G C 0.095 175.011 174.900 0.025 0.000 1.238 298 G CA 0.526 45.654 45.100 0.046 0.000 0.994 298 G HN 1.189 nan 8.290 nan 0.000 0.493 299 T N -2.464 112.101 114.554 0.019 0.000 2.885 299 T HA 0.589 4.939 4.350 0.000 0.000 0.285 299 T C -0.418 174.284 174.700 0.003 0.000 1.019 299 T CA -0.688 61.416 62.100 0.007 0.000 1.010 299 T CB 1.815 70.685 68.868 0.003 0.000 1.022 299 T HN 0.353 nan 8.240 nan 0.000 0.466 300 V N 2.518 122.430 119.914 -0.003 0.000 2.509 300 V HA 0.345 4.465 4.120 0.000 0.000 0.284 300 V C -0.056 176.034 176.094 -0.006 0.000 1.047 300 V CA -0.780 61.516 62.300 -0.006 0.000 0.952 300 V CB 0.786 32.601 31.823 -0.014 0.000 0.988 300 V HN 0.776 nan 8.190 nan 0.000 0.469 301 I N 4.805 125.372 120.570 -0.006 0.000 2.291 301 I HA 0.269 4.439 4.170 0.000 0.000 0.292 301 I C 0.462 176.576 176.117 -0.004 0.000 1.064 301 I CA 0.709 62.006 61.300 -0.006 0.000 1.269 301 I CB 1.175 39.171 38.000 -0.006 0.000 1.418 301 I HN 0.728 nan 8.210 nan 0.000 0.485 302 S N 3.886 119.583 115.700 -0.005 0.000 2.498 302 S HA 0.423 4.893 4.470 0.000 0.000 0.317 302 S C 0.668 175.266 174.600 -0.002 0.000 1.090 302 S CA -0.826 57.371 58.200 -0.004 0.000 1.089 302 S CB 1.295 64.492 63.200 -0.006 0.000 0.997 302 S HN 0.599 nan 8.310 nan 0.000 0.470 303 E N 2.147 122.347 120.200 -0.000 0.000 2.209 303 E HA -0.212 4.138 4.350 0.000 0.000 0.196 303 E C 1.318 177.918 176.600 0.000 0.000 0.993 303 E CA 1.466 57.866 56.400 0.001 0.000 0.819 303 E CB -0.071 29.631 29.700 0.003 0.000 0.745 303 E HN 0.821 nan 8.360 nan 0.000 0.477 304 E N 0.380 120.580 120.200 -0.000 0.000 2.085 304 E HA -0.180 4.171 4.350 0.000 0.000 0.194 304 E C 1.651 178.250 176.600 -0.002 0.000 0.994 304 E CA 0.792 57.192 56.400 -0.001 0.000 0.801 304 E CB 0.046 29.745 29.700 -0.002 0.000 0.743 304 E HN 0.247 nan 8.360 nan 0.000 0.453 305 I N -0.288 120.281 120.570 -0.003 0.000 3.684 305 I HA 0.091 4.261 4.170 0.000 0.000 0.304 305 I C 1.419 177.535 176.117 -0.003 0.000 1.278 305 I CA 0.757 62.055 61.300 -0.003 0.000 1.272 305 I CB -0.650 37.347 38.000 -0.005 0.000 1.029 305 I HN 0.226 nan 8.210 nan 0.000 0.458 306 G N 1.240 110.039 108.800 -0.002 0.000 2.136 306 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 306 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 306 G C 0.373 175.271 174.900 -0.003 0.000 0.989 306 G CA -0.220 44.879 45.100 -0.002 0.000 0.682 306 G HN 0.180 nan 8.290 nan 0.000 0.522 307 M N 0.744 120.342 119.600 -0.004 0.000 2.238 307 M HA 0.303 4.783 4.480 0.000 0.000 0.350 307 M C 0.489 176.787 176.300 -0.005 0.000 1.321 307 M CA 0.733 56.030 55.300 -0.005 0.000 1.097 307 M CB 0.131 32.728 32.600 -0.005 0.000 1.713 307 M HN 0.296 nan 8.290 nan 0.000 0.455 308 E N 2.967 123.163 120.200 -0.006 0.000 2.165 308 E HA 0.281 4.632 4.350 0.000 0.000 0.266 308 E C 0.510 177.104 176.600 -0.009 0.000 0.889 308 E CA -0.403 55.993 56.400 -0.006 0.000 0.756 308 E CB 2.008 31.704 29.700 -0.006 0.000 1.131 308 E HN 0.621 nan 8.360 nan 0.000 0.411 309 L N 2.439 123.658 121.223 -0.007 0.000 2.265 309 L HA -0.194 4.146 4.340 0.000 0.000 0.215 309 L C 1.694 178.556 176.870 -0.013 0.000 1.117 309 L CA 1.326 56.160 54.840 -0.010 0.000 0.782 309 L CB -0.182 41.874 42.059 -0.006 0.000 0.914 309 L HN 0.626 nan 8.230 nan 0.000 0.441 310 E N 0.149 120.343 120.200 -0.010 0.000 2.204 310 E HA -0.218 4.132 4.350 0.000 0.000 0.195 310 E C 1.310 177.900 176.600 -0.015 0.000 0.990 310 E CA 0.949 57.342 56.400 -0.011 0.000 0.821 310 E CB 0.049 29.745 29.700 -0.008 0.000 0.750 310 E HN 0.472 nan 8.360 nan 0.000 0.477 311 K N 0.134 120.524 120.400 -0.016 0.000 2.414 311 K HA 0.282 4.602 4.320 0.000 0.000 0.204 311 K C -0.147 176.438 176.600 -0.025 0.000 1.026 311 K CA -0.218 56.058 56.287 -0.019 0.000 1.108 311 K CB 1.292 33.783 32.500 -0.015 0.000 0.855 311 K HN -0.067 nan 8.250 nan 0.000 0.517 312 A N 2.538 125.341 122.820 -0.029 0.000 2.475 312 A HA 0.098 4.418 4.320 0.000 0.000 0.293 312 A C 0.592 178.140 177.584 -0.059 0.000 1.252 312 A CA -0.131 51.883 52.037 -0.039 0.000 0.920 312 A CB -0.563 18.415 19.000 -0.037 0.000 1.125 312 A HN 0.295 nan 8.150 nan 0.000 0.528 313 T N 0.616 115.134 114.554 -0.060 0.000 2.847 313 T HA 0.434 4.784 4.350 0.000 0.000 0.279 313 T C 1.341 175.967 174.700 -0.123 0.000 0.984 313 T CA -0.732 61.321 62.100 -0.079 0.000 0.988 313 T CB 0.574 69.409 68.868 -0.054 0.000 1.040 313 T HN 0.353 nan 8.240 nan 0.000 0.528 314 L N 0.033 121.152 121.223 -0.172 0.000 2.129 314 L HA -0.116 4.224 4.340 0.000 0.000 0.212 314 L C 2.982 179.750 176.870 -0.170 0.000 1.087 314 L CA 1.755 56.414 54.840 -0.302 0.000 0.757 314 L CB -0.563 41.299 42.059 -0.327 0.000 0.896 314 L HN 0.886 nan 8.230 nan 0.000 0.434 315 E N -0.030 120.131 120.200 -0.066 0.000 2.265 315 E HA -0.226 4.124 4.350 0.000 0.000 0.196 315 E C 1.333 177.935 176.600 0.003 0.000 0.996 315 E CA 0.976 57.375 56.400 -0.002 0.000 0.832 315 E CB 0.168 29.870 29.700 0.003 0.000 0.756 315 E HN 0.485 nan 8.360 nan 0.000 0.491 316 D N 0.166 120.550 120.400 -0.027 0.000 2.234 316 D HA -0.031 4.609 4.640 0.000 0.000 0.205 316 D C 0.549 176.852 176.300 0.006 0.000 0.962 316 D CA 0.437 54.429 54.000 -0.013 0.000 0.855 316 D CB 0.090 40.874 40.800 -0.027 0.000 0.951 316 D HN 0.231 nan 8.370 nan 0.000 0.500 317 L N 1.100 122.315 121.223 -0.014 0.000 2.380 317 L HA 0.314 4.654 4.340 0.000 0.000 0.273 317 L C 1.352 178.343 176.870 0.202 0.000 1.138 317 L CA -0.499 54.375 54.840 0.057 0.000 0.832 317 L CB 0.944 42.958 42.059 -0.075 0.000 1.124 317 L HN -0.106 nan 8.230 nan 0.000 0.454 318 G N 1.988 110.900 108.800 0.188 0.000 2.543 318 G HA2 0.476 4.436 3.960 0.000 0.000 0.290 318 G HA3 0.476 4.436 3.960 0.000 0.000 0.290 318 G C -1.063 173.946 174.900 0.182 0.000 1.310 318 G CA -0.236 44.960 45.100 0.159 0.000 1.025 318 G HN 0.611 nan 8.290 nan 0.000 0.502 319 Q N -2.038 117.795 119.800 0.055 0.000 2.435 319 Q HA 0.578 4.918 4.340 0.000 0.000 0.282 319 Q C -1.448 174.521 176.000 -0.051 0.000 1.020 319 Q CA -0.842 54.922 55.803 -0.065 0.000 0.820 319 Q CB 2.305 30.911 28.738 -0.220 0.000 1.436 319 Q HN 0.954 nan 8.270 nan 0.000 0.395 320 A N 1.753 124.528 122.820 -0.074 0.000 2.572 320 A HA 0.368 4.688 4.320 0.000 0.000 0.295 320 A C -0.261 177.284 177.584 -0.065 0.000 1.072 320 A CA -0.546 51.462 52.037 -0.048 0.000 0.691 320 A CB 1.779 20.767 19.000 -0.020 0.000 1.291 320 A HN 0.841 nan 8.150 nan 0.000 0.404 321 K N -0.086 120.285 120.400 -0.050 0.000 2.103 321 K HA -0.074 4.246 4.320 0.000 0.000 0.207 321 K C 0.673 177.245 176.600 -0.046 0.000 1.048 321 K CA 1.625 57.883 56.287 -0.050 0.000 0.930 321 K CB 0.046 32.525 32.500 -0.036 0.000 0.716 321 K HN 0.629 nan 8.250 nan 0.000 0.444 322 R N -0.866 119.612 120.500 -0.036 0.000 2.664 322 R HA 0.295 4.635 4.340 0.000 0.000 0.266 322 R C -2.081 174.203 176.300 -0.027 0.000 1.046 322 R CA -0.699 55.382 56.100 -0.031 0.000 0.885 322 R CB 2.079 32.364 30.300 -0.025 0.000 1.254 322 R HN -0.084 nan 8.270 nan 0.000 0.465 323 V N 3.057 122.955 119.914 -0.026 0.000 2.686 323 V HA 0.510 4.630 4.120 0.000 0.000 0.306 323 V C -0.964 175.111 176.094 -0.030 0.000 1.065 323 V CA -0.748 61.534 62.300 -0.030 0.000 0.894 323 V CB 2.156 33.963 31.823 -0.026 0.000 1.004 323 V HN 0.493 nan 8.190 nan 0.000 0.424 324 V N 6.167 126.056 119.914 -0.041 0.000 2.407 324 V HA 0.580 4.701 4.120 0.000 0.000 0.291 324 V C -0.411 175.650 176.094 -0.054 0.000 1.018 324 V CA -0.333 61.949 62.300 -0.030 0.000 0.842 324 V CB 1.606 33.417 31.823 -0.020 0.000 0.996 324 V HN 0.705 nan 8.190 nan 0.000 0.426 325 I N 5.444 126.004 120.570 -0.017 0.000 2.603 325 I HA 0.648 4.818 4.170 0.000 0.000 0.300 325 I C -0.103 176.032 176.117 0.030 0.000 1.017 325 I CA -0.394 60.888 61.300 -0.031 0.000 1.098 325 I CB 2.189 40.200 38.000 0.019 0.000 1.279 325 I HN 0.794 nan 8.210 nan 0.000 0.437 326 N N 3.287 121.912 118.700 -0.125 0.000 3.439 326 N HA 0.342 5.082 4.740 0.000 0.000 0.343 326 N C 0.246 175.287 175.510 -0.781 0.000 1.597 326 N CA -0.765 52.173 53.050 -0.187 0.000 0.733 326 N CB 0.422 38.851 38.487 -0.097 0.000 1.973 326 N HN 0.217 nan 8.380 nan 0.000 0.646 327 K N -0.579 119.459 120.400 -0.603 0.000 2.059 327 K HA -0.115 4.206 4.320 0.000 0.000 0.212 327 K C -0.223 176.105 176.600 -0.454 0.000 1.050 327 K CA 2.461 58.382 56.287 -0.611 0.000 0.927 327 K CB -0.533 31.847 32.500 -0.200 0.000 0.714 327 K HN 0.817 nan 8.250 nan 0.000 0.447 328 D N -1.944 118.280 120.400 -0.293 0.000 2.785 328 D HA 0.149 4.789 4.640 0.000 0.000 0.324 328 D C -0.869 175.340 176.300 -0.151 0.000 1.523 328 D CA -0.537 53.355 54.000 -0.181 0.000 0.789 328 D CB 0.433 41.170 40.800 -0.105 0.000 1.171 328 D HN -0.137 nan 8.370 nan 0.000 0.447 329 T N -0.858 113.572 114.554 -0.206 0.000 2.942 329 T HA 0.603 4.953 4.350 0.000 0.000 0.327 329 T C -1.002 173.520 174.700 -0.296 0.000 1.360 329 T CA -0.639 61.333 62.100 -0.214 0.000 1.055 329 T CB 2.124 70.899 68.868 -0.156 0.000 1.261 329 T HN -0.109 nan 8.240 nan 0.000 0.485 330 T N 1.837 116.095 114.554 -0.493 0.000 2.841 330 T HA 0.649 4.999 4.350 0.000 0.000 0.285 330 T C -0.719 173.656 174.700 -0.541 0.000 0.991 330 T CA -0.513 61.236 62.100 -0.583 0.000 0.966 330 T CB 1.760 70.071 68.868 -0.928 0.000 0.962 330 T HN 0.622 nan 8.240 nan 0.000 0.438 331 T N 3.757 118.144 114.554 -0.278 0.000 2.815 331 T HA 0.550 4.900 4.350 0.000 0.000 0.289 331 T C -0.315 174.332 174.700 -0.090 0.000 1.000 331 T CA -0.574 61.430 62.100 -0.160 0.000 0.958 331 T CB 0.039 68.851 68.868 -0.094 0.000 0.944 331 T HN 0.485 nan 8.240 nan 0.000 0.442 332 I N 7.327 127.873 120.570 -0.039 0.000 2.281 332 I HA 0.244 4.414 4.170 0.000 0.000 0.293 332 I C 1.393 177.511 176.117 0.001 0.000 1.085 332 I CA -0.266 61.036 61.300 0.004 0.000 1.257 332 I CB 0.776 38.812 38.000 0.061 0.000 1.430 332 I HN 0.711 nan 8.210 nan 0.000 0.489 333 I N 3.574 124.137 120.570 -0.011 0.000 2.286 333 I HA -0.118 4.052 4.170 0.000 0.000 0.245 333 I C 0.661 176.774 176.117 -0.008 0.000 1.104 333 I CA 1.389 62.683 61.300 -0.011 0.000 1.397 333 I CB 0.032 38.022 38.000 -0.017 0.000 1.072 333 I HN 0.568 nan 8.210 nan 0.000 0.417 334 D N 0.799 121.193 120.400 -0.010 0.000 2.364 334 D HA 0.237 4.877 4.640 0.000 0.000 0.251 334 D C -0.148 176.146 176.300 -0.010 0.000 1.282 334 D CA -0.166 53.828 54.000 -0.011 0.000 0.927 334 D CB 0.799 41.588 40.800 -0.018 0.000 1.267 334 D HN 0.108 nan 8.370 nan 0.000 0.531 335 G N 1.065 109.865 108.800 0.000 0.000 2.365 335 G HA2 0.220 4.180 3.960 0.000 0.000 0.249 335 G HA3 0.220 4.180 3.960 0.000 0.000 0.249 335 G C 1.032 175.930 174.900 -0.002 0.000 1.288 335 G CA -0.378 44.725 45.100 0.004 0.000 0.887 335 G HN 0.348 nan 8.290 nan 0.000 0.524 336 V N 3.563 123.474 119.914 -0.006 0.000 3.544 336 V HA 0.111 4.231 4.120 0.000 0.000 0.304 336 V C 1.908 178.005 176.094 0.005 0.000 1.256 336 V CA 0.355 62.650 62.300 -0.008 0.000 1.232 336 V CB -1.102 30.709 31.823 -0.019 0.000 1.065 336 V HN 0.786 nan 8.190 nan 0.000 0.423 337 G N 0.620 109.425 108.800 0.008 0.000 2.716 337 G HA2 0.254 4.215 3.960 0.000 0.000 0.251 337 G HA3 0.254 4.215 3.960 0.000 0.000 0.251 337 G C -0.350 174.555 174.900 0.008 0.000 1.224 337 G CA -0.344 44.763 45.100 0.011 0.000 0.891 337 G HN 0.470 nan 8.290 nan 0.000 0.561 338 E N -0.368 119.837 120.200 0.008 0.000 2.115 338 E HA 0.246 4.597 4.350 0.000 0.000 0.282 338 E C 0.848 177.450 176.600 0.004 0.000 0.987 338 E CA -0.487 55.916 56.400 0.005 0.000 0.797 338 E CB 1.759 31.463 29.700 0.006 0.000 1.086 338 E HN 0.577 nan 8.360 nan 0.000 0.397 339 E N 3.597 123.799 120.200 0.002 0.000 2.113 339 E HA -0.333 4.017 4.350 0.000 0.000 0.210 339 E C 1.606 178.206 176.600 0.001 0.000 1.040 339 E CA 2.369 58.769 56.400 0.001 0.000 0.847 339 E CB -0.144 29.557 29.700 0.000 0.000 0.755 339 E HN 0.604 nan 8.360 nan 0.000 0.459 340 A N 0.299 123.119 122.820 0.001 0.000 1.933 340 A HA -0.036 4.284 4.320 0.000 0.000 0.218 340 A C 2.424 180.008 177.584 -0.000 0.000 1.175 340 A CA 2.312 54.349 52.037 0.000 0.000 0.628 340 A CB -0.985 18.015 19.000 0.000 0.000 0.814 340 A HN 0.412 nan 8.150 nan 0.000 0.444 341 A N 0.047 122.868 122.820 0.001 0.000 1.902 341 A HA -0.080 4.240 4.320 0.000 0.000 0.217 341 A C 2.113 179.697 177.584 -0.000 0.000 1.181 341 A CA 1.522 53.559 52.037 0.001 0.000 0.623 341 A CB -0.605 18.396 19.000 0.002 0.000 0.818 341 A HN 0.500 nan 8.150 nan 0.000 0.443 342 I N -0.611 119.960 120.570 0.001 0.000 2.226 342 I HA -0.320 3.850 4.170 0.000 0.000 0.245 342 I C 2.754 178.870 176.117 -0.002 0.000 1.100 342 I CA 1.627 62.927 61.300 0.000 0.000 1.374 342 I CB -0.475 37.526 38.000 0.002 0.000 1.057 342 I HN 0.427 nan 8.210 nan 0.000 0.413 343 Q N 0.527 120.326 119.800 -0.001 0.000 2.167 343 Q HA -0.112 4.229 4.340 0.000 0.000 0.202 343 Q C 2.376 178.373 176.000 -0.004 0.000 0.970 343 Q CA 1.489 57.291 55.803 -0.002 0.000 0.855 343 Q CB -0.387 28.350 28.738 -0.002 0.000 0.911 343 Q HN 0.639 nan 8.270 nan 0.000 0.438 344 G N 0.830 109.628 108.800 -0.003 0.000 2.421 344 G HA2 -0.247 3.714 3.960 0.000 0.000 0.216 344 G HA3 -0.247 3.714 3.960 0.000 0.000 0.216 344 G C 1.516 176.413 174.900 -0.006 0.000 1.171 344 G CA 0.316 45.413 45.100 -0.004 0.000 0.775 344 G HN 0.064 nan 8.290 nan 0.000 0.543 345 R N 0.218 120.714 120.500 -0.007 0.000 2.073 345 R HA -0.029 4.312 4.340 0.000 0.000 0.234 345 R C 2.828 179.122 176.300 -0.011 0.000 1.134 345 R CA 1.002 57.096 56.100 -0.010 0.000 0.952 345 R CB -1.250 29.044 30.300 -0.010 0.000 0.850 345 R HN 0.321 nan 8.270 nan 0.000 0.433 346 V N 1.237 121.146 119.914 -0.009 0.000 2.324 346 V HA -0.279 3.842 4.120 0.000 0.000 0.250 346 V C 2.514 178.602 176.094 -0.010 0.000 1.060 346 V CA 2.005 64.299 62.300 -0.010 0.000 1.042 346 V CB -0.940 30.879 31.823 -0.007 0.000 0.650 346 V HN 0.353 nan 8.190 nan 0.000 0.450 347 A N -0.777 122.038 122.820 -0.008 0.000 1.873 347 A HA -0.279 4.042 4.320 0.000 0.000 0.215 347 A C 2.285 179.863 177.584 -0.010 0.000 1.186 347 A CA 1.910 53.942 52.037 -0.008 0.000 0.616 347 A CB -0.562 18.434 19.000 -0.006 0.000 0.823 347 A HN 0.594 nan 8.150 nan 0.000 0.442 348 Q N -0.177 119.617 119.800 -0.010 0.000 2.061 348 Q HA -0.189 4.152 4.340 0.000 0.000 0.204 348 Q C 1.952 177.943 176.000 -0.014 0.000 0.984 348 Q CA 2.090 57.886 55.803 -0.012 0.000 0.846 348 Q CB -0.278 28.453 28.738 -0.012 0.000 0.902 348 Q HN 0.718 nan 8.270 nan 0.000 0.421 349 I N 0.052 120.612 120.570 -0.017 0.000 2.353 349 I HA -0.222 3.948 4.170 0.000 0.000 0.248 349 I C 2.738 178.843 176.117 -0.020 0.000 1.119 349 I CA 0.890 62.177 61.300 -0.022 0.000 1.417 349 I CB -0.418 37.566 38.000 -0.026 0.000 1.078 349 I HN 0.231 nan 8.210 nan 0.000 0.421 350 R N 1.123 121.614 120.500 -0.016 0.000 2.105 350 R HA -0.244 4.096 4.340 0.000 0.000 0.239 350 R C 2.336 178.629 176.300 -0.012 0.000 1.135 350 R CA 1.763 57.855 56.100 -0.014 0.000 0.967 350 R CB -0.217 30.076 30.300 -0.011 0.000 0.861 350 R HN 0.436 nan 8.270 nan 0.000 0.442 351 Q N 0.329 120.123 119.800 -0.011 0.000 2.046 351 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 351 Q C 1.972 177.966 176.000 -0.011 0.000 0.975 351 Q CA 1.655 57.452 55.803 -0.010 0.000 0.836 351 Q CB 0.032 28.764 28.738 -0.009 0.000 0.896 351 Q HN 0.510 nan 8.270 nan 0.000 0.428 352 Q N 0.160 119.952 119.800 -0.013 0.000 2.135 352 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 352 Q C 2.138 178.129 176.000 -0.015 0.000 0.981 352 Q CA 1.646 57.440 55.803 -0.015 0.000 0.856 352 Q CB -0.162 28.564 28.738 -0.019 0.000 0.902 352 Q HN 0.502 nan 8.270 nan 0.000 0.425 353 I N 0.577 121.137 120.570 -0.017 0.000 2.226 353 I HA -0.231 3.940 4.170 0.000 0.000 0.245 353 I C 2.341 178.451 176.117 -0.011 0.000 1.100 353 I CA 0.878 62.167 61.300 -0.018 0.000 1.374 353 I CB -0.310 37.678 38.000 -0.020 0.000 1.057 353 I HN 0.154 nan 8.210 nan 0.000 0.413 354 E N 1.368 121.563 120.200 -0.009 0.000 2.153 354 E HA -0.212 4.138 4.350 0.000 0.000 0.194 354 E C 1.379 177.977 176.600 -0.004 0.000 0.988 354 E CA 1.212 57.608 56.400 -0.006 0.000 0.811 354 E CB -0.067 29.630 29.700 -0.006 0.000 0.746 354 E HN 0.694 nan 8.360 nan 0.000 0.466 355 E N -0.246 119.951 120.200 -0.005 0.000 2.423 355 E HA 0.411 4.761 4.350 0.000 0.000 0.198 355 E C -0.021 176.579 176.600 -0.001 0.000 1.038 355 E CA -0.290 56.108 56.400 -0.002 0.000 1.011 355 E CB 0.490 30.188 29.700 -0.003 0.000 1.118 355 E HN -0.042 nan 8.360 nan 0.000 0.451 356 A N 1.177 123.997 122.820 -0.001 0.000 2.371 356 A HA 0.264 4.584 4.320 0.000 0.000 0.257 356 A C 1.003 178.593 177.584 0.009 0.000 1.089 356 A CA -0.037 52.001 52.037 0.003 0.000 0.794 356 A CB 0.461 19.461 19.000 -0.001 0.000 1.029 356 A HN 0.329 nan 8.150 nan 0.000 0.488 357 T N -1.634 112.929 114.554 0.016 0.000 3.129 357 T HA 0.450 4.800 4.350 0.000 0.000 0.267 357 T C 0.196 174.912 174.700 0.027 0.000 1.018 357 T CA 0.378 62.489 62.100 0.018 0.000 0.903 357 T CB -0.869 68.009 68.868 0.016 0.000 1.067 357 T HN 1.502 nan 8.240 nan 0.000 0.549 358 S N -0.824 114.898 115.700 0.037 0.000 2.567 358 S HA 0.365 4.835 4.470 0.000 0.000 0.270 358 S C -0.427 174.210 174.600 0.062 0.000 1.152 358 S CA -0.791 57.441 58.200 0.054 0.000 0.835 358 S CB 1.293 64.538 63.200 0.074 0.000 1.115 358 S HN -0.087 nan 8.310 nan 0.000 0.459 359 D N 0.410 120.851 120.400 0.069 0.000 2.117 359 D HA -0.115 4.526 4.640 0.000 0.000 0.197 359 D C 1.428 177.779 176.300 0.085 0.000 0.987 359 D CA 1.797 55.835 54.000 0.064 0.000 0.829 359 D CB -0.258 40.580 40.800 0.063 0.000 0.961 359 D HN 0.661 nan 8.370 nan 0.000 0.460 360 Y N 2.194 122.493 120.300 -0.001 0.000 2.128 360 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 360 Y C 1.829 177.723 175.900 -0.010 0.000 1.154 360 Y CA 1.762 59.860 58.100 -0.002 0.000 1.149 360 Y CB -0.103 38.357 38.460 0.000 0.000 0.976 360 Y HN -0.153 nan 8.280 nan 0.000 0.505 361 D N -0.212 120.237 120.400 0.082 0.000 2.084 361 D HA -0.203 4.437 4.640 0.000 0.000 0.194 361 D C 2.298 178.550 176.300 -0.079 0.000 0.990 361 D CA 1.612 55.602 54.000 -0.016 0.000 0.826 361 D CB -0.529 40.295 40.800 0.040 0.000 0.971 361 D HN 0.342 nan 8.370 nan 0.000 0.453 362 R N 0.990 121.467 120.500 -0.039 0.000 2.094 362 R HA -0.192 4.149 4.340 0.000 0.000 0.239 362 R C 1.988 178.244 176.300 -0.073 0.000 1.137 362 R CA 1.684 57.758 56.100 -0.043 0.000 0.943 362 R CB -0.077 30.213 30.300 -0.017 0.000 0.850 362 R HN 0.230 nan 8.270 nan 0.000 0.433 363 E N 0.631 120.776 120.200 -0.092 0.000 2.021 363 E HA -0.277 4.073 4.350 0.000 0.000 0.200 363 E C 2.031 178.541 176.600 -0.150 0.000 1.015 363 E CA 2.309 58.643 56.400 -0.110 0.000 0.824 363 E CB -0.181 29.449 29.700 -0.118 0.000 0.762 363 E HN 0.526 nan 8.360 nan 0.000 0.454 364 K N 0.775 121.021 120.400 -0.257 0.000 2.103 364 K HA -0.147 4.173 4.320 0.000 0.000 0.207 364 K C 2.158 178.666 176.600 -0.153 0.000 1.048 364 K CA 1.136 57.275 56.287 -0.247 0.000 0.930 364 K CB -0.185 32.078 32.500 -0.394 0.000 0.716 364 K HN 0.030 nan 8.250 nan 0.000 0.444 365 L N 2.444 123.589 121.223 -0.131 0.000 2.017 365 L HA -0.188 4.152 4.340 0.000 0.000 0.208 365 L C 2.811 179.642 176.870 -0.064 0.000 1.073 365 L CA 2.170 56.959 54.840 -0.085 0.000 0.745 365 L CB -1.265 40.754 42.059 -0.065 0.000 0.894 365 L HN 0.556 nan 8.230 nan 0.000 0.432 366 Q N -1.080 118.684 119.800 -0.060 0.000 2.369 366 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 366 Q C 1.546 177.523 176.000 -0.039 0.000 0.963 366 Q CA 0.873 56.651 55.803 -0.042 0.000 0.894 366 Q CB -0.227 28.491 28.738 -0.034 0.000 0.965 366 Q HN 0.532 nan 8.270 nan 0.000 0.475 367 E N 1.240 121.409 120.200 -0.052 0.000 2.150 367 E HA -0.099 4.251 4.350 0.000 0.000 0.193 367 E C 2.038 178.620 176.600 -0.030 0.000 0.985 367 E CA 0.670 57.046 56.400 -0.040 0.000 0.814 367 E CB 0.101 29.769 29.700 -0.052 0.000 0.752 367 E HN 0.371 nan 8.360 nan 0.000 0.466 368 R N 0.414 120.888 120.500 -0.042 0.000 2.073 368 R HA -0.097 4.244 4.340 0.000 0.000 0.229 368 R C 2.698 178.984 176.300 -0.023 0.000 1.120 368 R CA 1.397 57.476 56.100 -0.036 0.000 0.967 368 R CB -0.447 29.823 30.300 -0.051 0.000 0.862 368 R HN 0.166 nan 8.270 nan 0.000 0.436 369 V N -1.443 118.456 119.914 -0.024 0.000 2.515 369 V HA -0.070 4.050 4.120 0.000 0.000 0.250 369 V C 2.218 178.306 176.094 -0.010 0.000 1.058 369 V CA 1.695 63.985 62.300 -0.017 0.000 1.064 369 V CB -0.832 30.981 31.823 -0.018 0.000 0.675 369 V HN 0.249 nan 8.190 nan 0.000 0.461 370 A N 0.764 123.578 122.820 -0.010 0.000 1.902 370 A HA -0.168 4.152 4.320 0.000 0.000 0.217 370 A C 2.333 179.920 177.584 0.004 0.000 1.181 370 A CA 2.175 54.210 52.037 -0.003 0.000 0.623 370 A CB -0.552 18.446 19.000 -0.004 0.000 0.818 370 A HN 0.623 nan 8.150 nan 0.000 0.443 371 K N -0.518 119.887 120.400 0.008 0.000 2.002 371 K HA -0.027 4.293 4.320 0.000 0.000 0.209 371 K C 1.987 178.599 176.600 0.020 0.000 1.048 371 K CA 1.362 57.662 56.287 0.022 0.000 0.930 371 K CB -0.395 32.125 32.500 0.034 0.000 0.714 371 K HN 0.433 nan 8.250 nan 0.000 0.438 372 L N 0.469 121.699 121.223 0.011 0.000 1.976 372 L HA -0.163 4.177 4.340 0.000 0.000 0.209 372 L C 2.480 179.354 176.870 0.006 0.000 1.071 372 L CA 1.259 56.104 54.840 0.009 0.000 0.746 372 L CB -0.458 41.601 42.059 0.001 0.000 0.890 372 L HN 0.222 nan 8.230 nan 0.000 0.432 373 A N -0.383 122.438 122.820 0.002 0.000 2.168 373 A HA -0.020 4.300 4.320 0.000 0.000 0.215 373 A C 2.208 179.794 177.584 0.002 0.000 1.152 373 A CA 1.198 53.236 52.037 0.001 0.000 0.716 373 A CB -0.831 18.168 19.000 -0.002 0.000 0.794 373 A HN 0.497 nan 8.150 nan 0.000 0.465 374 G N -0.506 108.297 108.800 0.005 0.000 2.394 374 G HA2 0.364 4.324 3.960 0.000 0.000 0.215 374 G HA3 0.364 4.324 3.960 0.000 0.000 0.215 374 G C 1.120 176.024 174.900 0.006 0.000 1.165 374 G CA 0.644 45.747 45.100 0.006 0.000 0.784 374 G HN 1.685 nan 8.290 nan 0.000 0.535 375 G N -1.758 107.047 108.800 0.008 0.000 2.829 375 G HA2 0.045 4.005 3.960 0.000 0.000 0.628 375 G HA3 0.045 4.005 3.960 0.000 0.000 0.628 375 G C -0.686 174.217 174.900 0.005 0.000 1.412 375 G CA -0.364 44.740 45.100 0.006 0.000 0.864 375 G HN 0.992 nan 8.290 nan 0.000 0.544 376 V N 0.545 120.460 119.914 0.002 0.000 2.540 376 V HA 0.755 4.875 4.120 0.000 0.000 0.302 376 V C 0.801 176.893 176.094 -0.004 0.000 1.035 376 V CA -0.102 62.197 62.300 -0.001 0.000 0.873 376 V CB 1.562 33.383 31.823 -0.002 0.000 0.992 376 V HN 2.053 nan 8.190 nan 0.000 0.428 377 A N 4.687 127.503 122.820 -0.006 0.000 2.269 377 A HA 0.702 5.022 4.320 0.000 0.000 0.302 377 A C -0.445 177.132 177.584 -0.013 0.000 1.266 377 A CA -0.341 51.691 52.037 -0.009 0.000 0.894 377 A CB 0.527 19.521 19.000 -0.010 0.000 1.147 377 A HN 0.700 nan 8.150 nan 0.000 0.537 378 V N 5.101 125.007 119.914 -0.013 0.000 2.350 378 V HA 0.280 4.400 4.120 0.000 0.000 0.276 378 V C 0.033 176.116 176.094 -0.017 0.000 1.028 378 V CA -0.143 62.148 62.300 -0.016 0.000 0.860 378 V CB 0.946 32.761 31.823 -0.014 0.000 0.990 378 V HN 0.733 nan 8.190 nan 0.000 0.453 379 I N 5.914 126.471 120.570 -0.022 0.000 2.331 379 I HA 0.402 4.572 4.170 0.000 0.000 0.292 379 I C 0.085 176.189 176.117 -0.021 0.000 0.998 379 I CA -0.550 60.736 61.300 -0.023 0.000 1.267 379 I CB 1.106 39.088 38.000 -0.030 0.000 1.386 379 I HN 0.412 nan 8.210 nan 0.000 0.476 380 K N 6.690 127.079 120.400 -0.018 0.000 2.389 380 K HA 0.358 4.678 4.320 0.000 0.000 0.261 380 K C -0.785 175.805 176.600 -0.016 0.000 1.014 380 K CA -0.662 55.616 56.287 -0.016 0.000 0.920 380 K CB 1.891 34.382 32.500 -0.014 0.000 1.149 380 K HN 0.299 nan 8.250 nan 0.000 0.444 381 V N 2.827 122.731 119.914 -0.017 0.000 2.397 381 V HA 0.159 4.279 4.120 0.000 0.000 0.262 381 V C 1.032 177.118 176.094 -0.013 0.000 1.047 381 V CA -0.354 61.936 62.300 -0.016 0.000 1.003 381 V CB 0.473 32.285 31.823 -0.018 0.000 1.037 381 V HN 0.791 nan 8.190 nan 0.000 0.480 382 G N 3.417 112.210 108.800 -0.012 0.000 2.462 382 G HA2 0.822 4.782 3.960 0.000 0.000 0.319 382 G HA3 0.822 4.782 3.960 0.000 0.000 0.319 382 G C -0.391 174.503 174.900 -0.009 0.000 1.171 382 G CA 0.176 45.270 45.100 -0.010 0.000 0.920 382 G HN 1.156 nan 8.290 nan 0.000 0.499 383 A N -0.909 121.906 122.820 -0.008 0.000 2.536 383 A HA 0.774 5.094 4.320 0.000 0.000 0.293 383 A C 0.790 178.370 177.584 -0.006 0.000 1.119 383 A CA 0.435 52.468 52.037 -0.007 0.000 0.654 383 A CB 0.363 19.359 19.000 -0.007 0.000 1.291 383 A HN 1.778 nan 8.150 nan 0.000 0.439 384 A N -0.679 122.138 122.820 -0.005 0.000 1.975 384 A HA 0.449 4.769 4.320 0.000 0.000 0.215 384 A C 1.219 178.800 177.584 -0.004 0.000 1.170 384 A CA 2.253 54.287 52.037 -0.005 0.000 0.656 384 A CB -0.512 18.485 19.000 -0.004 0.000 0.821 384 A HN 2.142 nan 8.150 nan 0.000 0.449 385 T N -4.392 110.159 114.554 -0.004 0.000 2.906 385 T HA 0.462 4.812 4.350 0.000 0.000 0.295 385 T C 0.378 175.075 174.700 -0.004 0.000 1.061 385 T CA 0.031 62.129 62.100 -0.003 0.000 1.000 385 T CB 1.907 70.774 68.868 -0.003 0.000 1.103 385 T HN 0.230 nan 8.240 nan 0.000 0.486 386 E N 0.533 120.731 120.200 -0.003 0.000 2.160 386 E HA -0.137 4.213 4.350 0.000 0.000 0.195 386 E C 1.718 178.316 176.600 -0.003 0.000 0.991 386 E CA 1.345 57.743 56.400 -0.003 0.000 0.810 386 E CB -0.149 29.550 29.700 -0.002 0.000 0.742 386 E HN 0.577 nan 8.360 nan 0.000 0.466 387 V N 1.048 120.961 119.914 -0.002 0.000 2.270 387 V HA -0.244 3.877 4.120 0.000 0.000 0.245 387 V C 2.098 178.190 176.094 -0.003 0.000 1.043 387 V CA 2.160 64.459 62.300 -0.002 0.000 1.014 387 V CB -0.645 31.178 31.823 -0.001 0.000 0.645 387 V HN 0.264 nan 8.190 nan 0.000 0.447 388 E N -0.152 120.046 120.200 -0.004 0.000 2.058 388 E HA -0.277 4.073 4.350 0.000 0.000 0.194 388 E C 2.236 178.833 176.600 -0.006 0.000 0.997 388 E CA 1.727 58.124 56.400 -0.005 0.000 0.801 388 E CB -0.314 29.383 29.700 -0.005 0.000 0.746 388 E HN 0.422 nan 8.360 nan 0.000 0.450 389 M N 1.149 120.745 119.600 -0.006 0.000 2.082 389 M HA -0.216 4.264 4.480 0.000 0.000 0.258 389 M C 1.697 177.992 176.300 -0.008 0.000 1.069 389 M CA 1.694 56.989 55.300 -0.008 0.000 1.102 389 M CB -0.246 32.350 32.600 -0.007 0.000 1.336 389 M HN -0.109 nan 8.290 nan 0.000 0.404 390 K N 0.592 120.988 120.400 -0.006 0.000 2.097 390 K HA -0.125 4.195 4.320 0.000 0.000 0.206 390 K C 1.882 178.478 176.600 -0.006 0.000 1.049 390 K CA 1.546 57.830 56.287 -0.006 0.000 0.933 390 K CB -0.532 31.966 32.500 -0.004 0.000 0.717 390 K HN 0.596 nan 8.250 nan 0.000 0.442 391 E N 0.564 120.760 120.200 -0.006 0.000 2.072 391 E HA -0.140 4.210 4.350 0.000 0.000 0.190 391 E C 2.099 178.694 176.600 -0.009 0.000 0.982 391 E CA 0.873 57.269 56.400 -0.006 0.000 0.803 391 E CB -0.020 29.677 29.700 -0.005 0.000 0.755 391 E HN 0.222 nan 8.360 nan 0.000 0.453 392 K N 1.739 122.133 120.400 -0.010 0.000 2.057 392 K HA -0.210 4.110 4.320 0.000 0.000 0.207 392 K C 2.186 178.776 176.600 -0.017 0.000 1.049 392 K CA 1.323 57.602 56.287 -0.013 0.000 0.931 392 K CB 0.016 32.508 32.500 -0.013 0.000 0.714 392 K HN -0.109 nan 8.250 nan 0.000 0.440 393 K N 0.209 120.599 120.400 -0.017 0.000 2.063 393 K HA -0.175 4.145 4.320 0.000 0.000 0.208 393 K C 1.943 178.529 176.600 -0.023 0.000 1.048 393 K CA 1.390 57.665 56.287 -0.021 0.000 0.928 393 K CB -0.210 32.281 32.500 -0.016 0.000 0.713 393 K HN 0.241 nan 8.250 nan 0.000 0.442 394 A N 1.416 124.227 122.820 -0.015 0.000 1.877 394 A HA -0.161 4.159 4.320 0.000 0.000 0.216 394 A C 2.114 179.689 177.584 -0.016 0.000 1.186 394 A CA 1.444 53.475 52.037 -0.010 0.000 0.620 394 A CB -0.500 18.498 19.000 -0.003 0.000 0.822 394 A HN 0.329 nan 8.150 nan 0.000 0.443 395 R N -0.700 119.790 120.500 -0.017 0.000 2.091 395 R HA -0.110 4.230 4.340 0.000 0.000 0.238 395 R C 2.060 178.339 176.300 -0.035 0.000 1.136 395 R CA 1.580 57.668 56.100 -0.020 0.000 0.959 395 R CB -0.578 29.712 30.300 -0.016 0.000 0.856 395 R HN 0.414 nan 8.270 nan 0.000 0.437 396 V N 1.272 121.161 119.914 -0.043 0.000 2.343 396 V HA -0.232 3.888 4.120 0.000 0.000 0.247 396 V C 1.969 177.998 176.094 -0.107 0.000 1.051 396 V CA 1.831 64.094 62.300 -0.062 0.000 1.036 396 V CB -0.433 31.358 31.823 -0.054 0.000 0.654 396 V HN 0.380 nan 8.190 nan 0.000 0.451 397 E N -0.098 120.036 120.200 -0.111 0.000 2.077 397 E HA -0.220 4.130 4.350 0.000 0.000 0.193 397 E C 1.956 178.401 176.600 -0.258 0.000 0.989 397 E CA 1.451 57.731 56.400 -0.199 0.000 0.800 397 E CB -0.195 29.452 29.700 -0.088 0.000 0.746 397 E HN 0.600 nan 8.360 nan 0.000 0.452 398 D N 0.679 121.031 120.400 -0.080 0.000 2.084 398 D HA -0.118 4.522 4.640 0.000 0.000 0.196 398 D C 1.977 178.261 176.300 -0.027 0.000 0.985 398 D CA 1.424 55.425 54.000 0.002 0.000 0.826 398 D CB -0.416 40.396 40.800 0.020 0.000 0.978 398 D HN 0.147 nan 8.370 nan 0.000 0.456 399 A N 0.817 123.609 122.820 -0.048 0.000 1.940 399 A HA -0.169 4.151 4.320 0.000 0.000 0.219 399 A C 2.157 179.706 177.584 -0.059 0.000 1.176 399 A CA 1.130 53.144 52.037 -0.038 0.000 0.631 399 A CB -0.755 18.223 19.000 -0.036 0.000 0.814 399 A HN 0.238 nan 8.150 nan 0.000 0.446 400 L N -0.432 120.709 121.223 -0.135 0.000 2.042 400 L HA -0.186 4.154 4.340 0.000 0.000 0.210 400 L C 2.234 179.038 176.870 -0.110 0.000 1.076 400 L CA 2.522 57.266 54.840 -0.161 0.000 0.749 400 L CB -0.942 40.961 42.059 -0.261 0.000 0.893 400 L HN 0.601 nan 8.230 nan 0.000 0.432 401 H N -1.263 117.804 119.070 -0.004 0.000 2.357 401 H HA -0.002 4.554 4.556 0.000 0.000 0.301 401 H C 2.169 177.497 175.328 0.000 0.000 1.082 401 H CA 0.943 56.989 56.048 -0.003 0.000 1.342 401 H CB -0.118 29.642 29.762 -0.004 0.000 1.389 401 H HN 0.502 nan 8.280 nan 0.000 0.511 402 A N 0.376 123.264 122.820 0.112 0.000 1.902 402 A HA -0.191 4.129 4.320 0.000 0.000 0.217 402 A C 2.323 179.932 177.584 0.042 0.000 1.181 402 A CA 2.089 54.164 52.037 0.064 0.000 0.623 402 A CB -0.870 18.154 19.000 0.040 0.000 0.818 402 A HN 0.378 nan 8.150 nan 0.000 0.443 403 T N -0.753 113.817 114.554 0.027 0.000 2.812 403 T HA -0.099 4.251 4.350 0.000 0.000 0.264 403 T C 2.103 176.817 174.700 0.024 0.000 1.042 403 T CA 1.539 63.648 62.100 0.016 0.000 1.140 403 T CB -0.205 68.663 68.868 0.000 0.000 0.870 403 T HN 0.494 nan 8.240 nan 0.000 0.445 404 R N 2.138 122.659 120.500 0.036 0.000 2.081 404 R HA 0.097 4.438 4.340 0.000 0.000 0.235 404 R C 2.322 178.645 176.300 0.039 0.000 1.131 404 R CA 1.798 57.922 56.100 0.040 0.000 0.960 404 R CB -1.069 29.268 30.300 0.062 0.000 0.856 404 R HN 0.331 nan 8.270 nan 0.000 0.436 405 A N 0.103 122.951 122.820 0.047 0.000 1.933 405 A HA 0.013 4.333 4.320 0.000 0.000 0.218 405 A C 2.347 179.948 177.584 0.029 0.000 1.175 405 A CA 1.681 53.741 52.037 0.038 0.000 0.628 405 A CB -0.918 18.107 19.000 0.042 0.000 0.814 405 A HN 0.489 nan 8.150 nan 0.000 0.444 406 A N -0.038 122.797 122.820 0.026 0.000 1.930 406 A HA 0.039 4.360 4.320 0.000 0.000 0.217 406 A C 2.306 179.901 177.584 0.017 0.000 1.175 406 A CA 1.922 53.971 52.037 0.020 0.000 0.627 406 A CB -1.132 17.878 19.000 0.017 0.000 0.815 406 A HN 1.134 nan 8.150 nan 0.000 0.443 407 V N -1.996 117.928 119.914 0.017 0.000 2.515 407 V HA -0.195 3.925 4.120 0.000 0.000 0.250 407 V C 1.842 177.945 176.094 0.014 0.000 1.058 407 V CA 2.231 64.540 62.300 0.014 0.000 1.064 407 V CB -0.949 30.882 31.823 0.012 0.000 0.675 407 V HN 0.592 nan 8.190 nan 0.000 0.461 408 E N 0.731 120.942 120.200 0.017 0.000 2.047 408 E HA -0.123 4.227 4.350 0.000 0.000 0.191 408 E C 1.574 178.183 176.600 0.014 0.000 0.987 408 E CA 1.707 58.116 56.400 0.016 0.000 0.799 408 E CB -0.042 29.669 29.700 0.019 0.000 0.752 408 E HN 0.758 nan 8.360 nan 0.000 0.449 409 E N -0.549 119.660 120.200 0.015 0.000 2.812 409 E HA 0.238 4.588 4.350 0.000 0.000 0.211 409 E C 0.103 176.711 176.600 0.013 0.000 0.986 409 E CA 0.034 56.442 56.400 0.013 0.000 1.119 409 E CB 1.457 31.165 29.700 0.013 0.000 1.046 409 E HN 0.269 nan 8.360 nan 0.000 0.474 410 G N 0.584 109.392 108.800 0.014 0.000 2.593 410 G HA2 -0.249 3.711 3.960 0.000 0.000 0.237 410 G HA3 -0.249 3.711 3.960 0.000 0.000 0.237 410 G C -0.653 174.256 174.900 0.015 0.000 1.312 410 G CA -0.289 44.819 45.100 0.013 0.000 0.896 410 G HN 0.192 nan 8.290 nan 0.000 0.574 411 V N -0.369 119.554 119.914 0.015 0.000 3.049 411 V HA 0.807 4.927 4.120 0.000 0.000 0.309 411 V C 0.099 176.203 176.094 0.016 0.000 1.148 411 V CA 0.237 62.546 62.300 0.015 0.000 0.990 411 V CB 2.016 33.847 31.823 0.014 0.000 1.039 411 V HN 2.095 nan 8.190 nan 0.000 0.430 412 V N 1.662 121.586 119.914 0.017 0.000 3.130 412 V HA 0.960 5.080 4.120 0.000 0.000 0.310 412 V C 0.085 176.190 176.094 0.018 0.000 1.158 412 V CA -0.825 61.487 62.300 0.019 0.000 1.029 412 V CB 1.582 33.417 31.823 0.020 0.000 1.057 412 V HN 1.548 nan 8.190 nan 0.000 0.436 413 A N 1.478 124.311 122.820 0.022 0.000 2.561 413 A HA 0.556 4.876 4.320 0.000 0.000 0.251 413 A C 0.956 178.549 177.584 0.014 0.000 1.062 413 A CA 0.833 52.881 52.037 0.019 0.000 0.761 413 A CB -0.804 18.212 19.000 0.026 0.000 0.986 413 A HN 2.006 nan 8.150 nan 0.000 0.510 414 G N 1.077 109.882 108.800 0.008 0.000 2.494 414 G HA2 0.529 4.489 3.960 0.000 0.000 0.270 414 G HA3 0.529 4.489 3.960 0.000 0.000 0.270 414 G C 1.172 176.076 174.900 0.005 0.000 1.423 414 G CA -0.071 45.033 45.100 0.006 0.000 1.055 414 G HN 2.263 nan 8.290 nan 0.000 0.536 415 G N -2.202 106.601 108.800 0.005 0.000 2.179 415 G HA2 0.227 4.187 3.960 0.000 0.000 0.257 415 G HA3 0.227 4.187 3.960 0.000 0.000 0.257 415 G C 1.452 176.364 174.900 0.020 0.000 1.010 415 G CA 1.120 46.227 45.100 0.011 0.000 0.736 415 G HN 2.492 nan 8.290 nan 0.000 0.513 416 G N -2.873 105.938 108.800 0.017 0.000 2.153 416 G HA2 -0.167 3.793 3.960 0.000 0.000 0.252 416 G HA3 -0.167 3.793 3.960 0.000 0.000 0.252 416 G C 1.186 176.098 174.900 0.020 0.000 0.994 416 G CA 1.082 46.192 45.100 0.018 0.000 0.698 416 G HN 1.477 nan 8.290 nan 0.000 0.521 417 V N 0.118 120.045 119.914 0.021 0.000 2.599 417 V HA 0.169 4.290 4.120 0.000 0.000 0.245 417 V C 3.102 179.215 176.094 0.030 0.000 1.046 417 V CA 2.403 64.719 62.300 0.025 0.000 1.065 417 V CB -0.683 31.151 31.823 0.019 0.000 0.703 417 V HN 0.794 nan 8.190 nan 0.000 0.464 418 A N 0.287 123.123 122.820 0.027 0.000 1.883 418 A HA -0.194 4.126 4.320 0.000 0.000 0.217 418 A C 2.226 179.826 177.584 0.026 0.000 1.186 418 A CA 1.939 53.993 52.037 0.028 0.000 0.624 418 A CB -0.613 18.402 19.000 0.024 0.000 0.822 418 A HN 0.481 nan 8.150 nan 0.000 0.444 419 L N -1.053 120.183 121.223 0.023 0.000 2.046 419 L HA -0.118 4.222 4.340 0.000 0.000 0.208 419 L C 2.497 179.381 176.870 0.023 0.000 1.077 419 L CA 1.390 56.242 54.840 0.021 0.000 0.747 419 L CB -0.325 41.746 42.059 0.019 0.000 0.896 419 L HN 0.476 nan 8.230 nan 0.000 0.432 420 I N -0.648 119.938 120.570 0.025 0.000 2.676 420 I HA -0.237 3.933 4.170 0.000 0.000 0.259 420 I C 2.649 178.788 176.117 0.036 0.000 1.194 420 I CA 0.562 61.879 61.300 0.028 0.000 1.473 420 I CB 0.065 38.083 38.000 0.029 0.000 1.096 420 I HN 0.183 nan 8.210 nan 0.000 0.443 421 R N 0.651 121.175 120.500 0.040 0.000 2.055 421 R HA -0.133 4.207 4.340 0.000 0.000 0.228 421 R C 2.272 178.594 176.300 0.036 0.000 1.143 421 R CA 2.327 58.455 56.100 0.046 0.000 0.945 421 R CB -0.841 29.489 30.300 0.051 0.000 0.841 421 R HN 0.346 nan 8.270 nan 0.000 0.429 422 V N -0.851 119.080 119.914 0.029 0.000 2.469 422 V HA -0.108 4.012 4.120 0.000 0.000 0.251 422 V C 2.102 178.208 176.094 0.020 0.000 1.064 422 V CA 1.880 64.194 62.300 0.022 0.000 1.066 422 V CB -1.238 30.596 31.823 0.018 0.000 0.667 422 V HN 0.375 nan 8.190 nan 0.000 0.461 423 A N 1.722 124.554 122.820 0.021 0.000 1.898 423 A HA -0.124 4.196 4.320 0.000 0.000 0.216 423 A C 2.564 180.160 177.584 0.019 0.000 1.181 423 A CA 2.340 54.387 52.037 0.018 0.000 0.620 423 A CB -1.047 17.963 19.000 0.018 0.000 0.819 423 A HN 0.940 nan 8.150 nan 0.000 0.442 424 S N 0.243 115.957 115.700 0.024 0.000 2.419 424 S HA -0.167 4.303 4.470 0.000 0.000 0.233 424 S C 1.734 176.346 174.600 0.020 0.000 1.016 424 S CA 1.434 59.648 58.200 0.024 0.000 0.974 424 S CB -0.295 62.924 63.200 0.033 0.000 0.786 424 S HN 0.645 nan 8.310 nan 0.000 0.492 425 K N 1.383 121.795 120.400 0.020 0.000 2.031 425 K HA 0.172 4.492 4.320 0.000 0.000 0.205 425 K C 1.441 178.048 176.600 0.012 0.000 1.049 425 K CA 0.957 57.253 56.287 0.016 0.000 0.939 425 K CB -0.449 32.061 32.500 0.017 0.000 0.717 425 K HN 0.356 nan 8.250 nan 0.000 0.438 426 L N 1.300 122.531 121.223 0.012 0.000 2.762 426 L HA 0.046 4.386 4.340 0.000 0.000 0.250 426 L C 1.800 178.675 176.870 0.008 0.000 1.160 426 L CA -0.349 54.496 54.840 0.009 0.000 0.951 426 L CB -0.605 41.459 42.059 0.008 0.000 1.148 426 L HN 0.171 nan 8.230 nan 0.000 0.424 427 A N -0.442 122.383 122.820 0.009 0.000 2.121 427 A HA -0.139 4.182 4.320 0.000 0.000 0.218 427 A C 1.604 179.191 177.584 0.006 0.000 1.154 427 A CA 1.192 53.234 52.037 0.008 0.000 0.679 427 A CB -0.145 18.860 19.000 0.008 0.000 0.795 427 A HN 0.377 nan 8.150 nan 0.000 0.458 428 D N -1.077 119.326 120.400 0.005 0.000 2.398 428 D HA 0.149 4.789 4.640 0.000 0.000 0.210 428 D C 0.082 176.384 176.300 0.004 0.000 1.094 428 D CA -0.248 53.755 54.000 0.004 0.000 0.839 428 D CB 0.152 40.954 40.800 0.004 0.000 0.963 428 D HN 0.327 nan 8.370 nan 0.000 0.506 429 L N 1.917 123.143 121.223 0.004 0.000 2.490 429 L HA 0.105 4.445 4.340 0.000 0.000 0.274 429 L C 0.159 177.031 176.870 0.003 0.000 1.201 429 L CA 0.622 55.464 54.840 0.004 0.000 0.869 429 L CB 0.174 42.236 42.059 0.004 0.000 1.123 429 L HN -0.202 nan 8.230 nan 0.000 0.484 430 R N 2.915 123.417 120.500 0.003 0.000 2.855 430 R HA 0.787 5.128 4.340 0.000 0.000 0.266 430 R C -0.406 175.895 176.300 0.002 0.000 1.034 430 R CA -0.428 55.673 56.100 0.003 0.000 0.944 430 R CB 1.342 31.644 30.300 0.002 0.000 1.219 430 R HN 0.801 nan 8.270 nan 0.000 0.474 431 G N -0.611 108.190 108.800 0.002 0.000 3.105 431 G HA2 0.258 4.218 3.960 0.000 0.000 0.277 431 G HA3 0.258 4.218 3.960 0.000 0.000 0.277 431 G C -0.035 174.866 174.900 0.002 0.000 1.375 431 G CA -0.418 44.684 45.100 0.002 0.000 0.962 431 G HN 0.385 nan 8.290 nan 0.000 0.541 432 Q N -0.637 119.164 119.800 0.002 0.000 2.297 432 Q HA -0.044 4.296 4.340 0.000 0.000 0.208 432 Q C 0.333 176.334 176.000 0.002 0.000 0.981 432 Q CA 1.649 57.453 55.803 0.002 0.000 0.876 432 Q CB -0.184 28.555 28.738 0.002 0.000 0.921 432 Q HN 0.618 nan 8.270 nan 0.000 0.446 433 N N -2.970 115.732 118.700 0.002 0.000 3.227 433 N HA 0.023 4.763 4.740 0.000 0.000 0.241 433 N C -0.258 175.253 175.510 0.002 0.000 1.480 433 N CA -0.545 52.507 53.050 0.002 0.000 0.886 433 N CB 0.438 38.926 38.487 0.002 0.000 1.406 433 N HN -0.250 nan 8.380 nan 0.000 0.514 434 E N -0.200 120.002 120.200 0.002 0.000 2.085 434 E HA -0.176 4.174 4.350 0.000 0.000 0.194 434 E C 0.492 177.094 176.600 0.003 0.000 0.994 434 E CA 1.887 58.288 56.400 0.002 0.000 0.801 434 E CB -0.336 29.366 29.700 0.002 0.000 0.743 434 E HN 0.597 nan 8.360 nan 0.000 0.453 435 D N 0.095 120.497 120.400 0.003 0.000 2.104 435 D HA -0.168 4.472 4.640 0.000 0.000 0.194 435 D C 1.940 178.242 176.300 0.004 0.000 0.994 435 D CA 1.142 55.144 54.000 0.003 0.000 0.830 435 D CB -0.295 40.507 40.800 0.004 0.000 0.959 435 D HN 0.385 nan 8.370 nan 0.000 0.452 436 Q N 0.098 119.900 119.800 0.003 0.000 2.170 436 Q HA -0.128 4.213 4.340 0.000 0.000 0.203 436 Q C 1.809 177.811 176.000 0.003 0.000 0.976 436 Q CA 0.931 56.736 55.803 0.003 0.000 0.858 436 Q CB -0.286 28.453 28.738 0.003 0.000 0.907 436 Q HN 0.473 nan 8.270 nan 0.000 0.433 437 N N 0.185 118.887 118.700 0.003 0.000 2.106 437 N HA -0.137 4.603 4.740 0.000 0.000 0.188 437 N C 2.014 177.526 175.510 0.004 0.000 1.029 437 N CA 1.214 54.266 53.050 0.003 0.000 0.848 437 N CB -0.107 38.382 38.487 0.003 0.000 1.007 437 N HN 0.127 nan 8.380 nan 0.000 0.423 438 V N 0.264 120.181 119.914 0.004 0.000 2.490 438 V HA -0.031 4.089 4.120 0.000 0.000 0.250 438 V C 1.991 178.088 176.094 0.005 0.000 1.061 438 V CA 2.134 64.436 62.300 0.004 0.000 1.064 438 V CB -1.171 30.654 31.823 0.004 0.000 0.670 438 V HN 0.280 nan 8.190 nan 0.000 0.461 439 G N 0.402 109.205 108.800 0.005 0.000 2.446 439 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 439 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 439 G C 1.555 176.458 174.900 0.005 0.000 1.168 439 G CA 1.363 46.466 45.100 0.005 0.000 0.771 439 G HN 0.569 nan 8.290 nan 0.000 0.551 440 I N 0.311 120.884 120.570 0.005 0.000 2.179 440 I HA -0.152 4.018 4.170 0.000 0.000 0.242 440 I C 2.759 178.879 176.117 0.005 0.000 1.088 440 I CA 1.054 62.356 61.300 0.005 0.000 1.357 440 I CB -0.129 37.873 38.000 0.004 0.000 1.051 440 I HN 0.007 nan 8.210 nan 0.000 0.409 441 K N 0.628 121.031 120.400 0.005 0.000 2.063 441 K HA -0.104 4.216 4.320 0.000 0.000 0.208 441 K C 2.139 178.743 176.600 0.006 0.000 1.048 441 K CA 1.028 57.318 56.287 0.006 0.000 0.928 441 K CB -0.913 31.590 32.500 0.005 0.000 0.713 441 K HN 0.192 nan 8.250 nan 0.000 0.442 442 V N 1.699 121.617 119.914 0.006 0.000 2.282 442 V HA -0.302 3.818 4.120 0.000 0.000 0.249 442 V C 2.461 178.560 176.094 0.008 0.000 1.057 442 V CA 2.195 64.499 62.300 0.007 0.000 1.032 442 V CB -0.812 31.015 31.823 0.007 0.000 0.645 442 V HN 0.341 nan 8.190 nan 0.000 0.447 443 A N -0.609 122.216 122.820 0.008 0.000 1.898 443 A HA -0.098 4.222 4.320 0.000 0.000 0.216 443 A C 2.183 179.772 177.584 0.009 0.000 1.181 443 A CA 1.587 53.629 52.037 0.008 0.000 0.620 443 A CB -0.460 18.544 19.000 0.007 0.000 0.819 443 A HN 0.508 nan 8.150 nan 0.000 0.442 444 L N -1.062 120.166 121.223 0.008 0.000 2.046 444 L HA -0.168 4.172 4.340 0.000 0.000 0.208 444 L C 2.804 179.680 176.870 0.010 0.000 1.077 444 L CA 1.795 56.640 54.840 0.009 0.000 0.747 444 L CB -0.517 41.547 42.059 0.009 0.000 0.896 444 L HN 0.457 nan 8.230 nan 0.000 0.432 445 R N 0.494 120.999 120.500 0.009 0.000 2.092 445 R HA -0.131 4.210 4.340 0.000 0.000 0.231 445 R C 2.302 178.607 176.300 0.008 0.000 1.119 445 R CA 1.247 57.352 56.100 0.008 0.000 0.970 445 R CB -0.163 30.141 30.300 0.007 0.000 0.864 445 R HN 0.325 nan 8.270 nan 0.000 0.440 446 A N 0.760 123.585 122.820 0.009 0.000 2.019 446 A HA -0.117 4.203 4.320 0.000 0.000 0.219 446 A C 2.038 179.629 177.584 0.011 0.000 1.164 446 A CA 1.189 53.232 52.037 0.010 0.000 0.644 446 A CB -0.352 18.655 19.000 0.011 0.000 0.805 446 A HN 0.350 nan 8.150 nan 0.000 0.449 447 M N -0.588 119.019 119.600 0.012 0.000 2.632 447 M HA -0.090 4.390 4.480 0.000 0.000 0.256 447 M C 1.185 177.493 176.300 0.013 0.000 1.080 447 M CA 0.954 56.262 55.300 0.013 0.000 1.084 447 M CB -0.201 32.408 32.600 0.014 0.000 1.439 447 M HN 0.474 nan 8.290 nan 0.000 0.509 448 E N -0.027 120.179 120.200 0.010 0.000 2.452 448 E HA 0.095 4.445 4.350 0.000 0.000 0.197 448 E C 2.014 178.617 176.600 0.004 0.000 1.022 448 E CA 0.257 56.662 56.400 0.008 0.000 0.890 448 E CB 0.182 29.886 29.700 0.007 0.000 0.918 448 E HN 0.451 nan 8.360 nan 0.000 0.496 449 A N 2.566 125.389 122.820 0.006 0.000 1.873 449 A HA -0.148 4.172 4.320 0.000 0.000 0.218 449 A C -0.304 177.282 177.584 0.003 0.000 1.193 449 A CA 1.411 53.450 52.037 0.004 0.000 0.629 449 A CB -1.502 17.502 19.000 0.007 0.000 0.826 449 A HN 0.111 nan 8.150 nan 0.000 0.447 450 P HA -0.171 nan 4.420 nan 0.000 0.214 450 P C 1.763 179.067 177.300 0.005 0.000 1.163 450 P CA 1.211 64.316 63.100 0.008 0.000 0.889 450 P CB -0.113 31.595 31.700 0.013 0.000 0.790 451 L N -0.345 120.880 121.223 0.004 0.000 2.017 451 L HA -0.153 4.187 4.340 0.000 0.000 0.208 451 L C 2.323 179.181 176.870 -0.021 0.000 1.073 451 L CA 1.889 56.728 54.840 -0.002 0.000 0.745 451 L CB -0.748 41.310 42.059 -0.003 0.000 0.894 451 L HN -0.206 nan 8.230 nan 0.000 0.432 452 R N -1.060 119.427 120.500 -0.022 0.000 2.096 452 R HA -0.204 4.137 4.340 0.000 0.000 0.235 452 R C 2.291 178.577 176.300 -0.025 0.000 1.127 452 R CA 1.370 57.451 56.100 -0.032 0.000 0.968 452 R CB -0.454 29.832 30.300 -0.022 0.000 0.861 452 R HN 0.406 nan 8.270 nan 0.000 0.440 453 Q N 1.302 121.096 119.800 -0.011 0.000 2.016 453 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 453 Q C 1.902 177.900 176.000 -0.004 0.000 0.978 453 Q CA 1.584 57.383 55.803 -0.006 0.000 0.833 453 Q CB -0.231 28.507 28.738 0.000 0.000 0.895 453 Q HN 0.327 nan 8.270 nan 0.000 0.427 454 I N -0.447 120.124 120.570 0.002 0.000 2.151 454 I HA -0.297 3.874 4.170 0.000 0.000 0.243 454 I C 2.032 178.160 176.117 0.018 0.000 1.080 454 I CA 1.234 62.543 61.300 0.015 0.000 1.339 454 I CB -0.344 37.672 38.000 0.027 0.000 1.039 454 I HN 0.068 nan 8.210 nan 0.000 0.409 455 V N 0.453 120.358 119.914 -0.014 0.000 2.626 455 V HA -0.232 3.888 4.120 0.000 0.000 0.252 455 V C 2.274 178.347 176.094 -0.036 0.000 1.067 455 V CA 1.206 63.473 62.300 -0.056 0.000 1.081 455 V CB -0.411 31.299 31.823 -0.190 0.000 0.686 455 V HN 0.342 nan 8.190 nan 0.000 0.468 456 L N 0.803 122.011 121.223 -0.026 0.000 2.027 456 L HA -0.091 4.249 4.340 0.000 0.000 0.206 456 L C 2.145 179.013 176.870 -0.004 0.000 1.074 456 L CA 1.870 56.700 54.840 -0.016 0.000 0.745 456 L CB -0.807 41.244 42.059 -0.013 0.000 0.898 456 L HN 0.287 nan 8.230 nan 0.000 0.433 457 N N -1.300 117.401 118.700 0.003 0.000 2.443 457 N HA -0.144 4.596 4.740 0.000 0.000 0.184 457 N C 1.591 177.109 175.510 0.014 0.000 1.037 457 N CA 1.284 54.339 53.050 0.008 0.000 0.896 457 N CB -0.597 37.895 38.487 0.009 0.000 0.959 457 N HN 0.409 nan 8.380 nan 0.000 0.442 458 C N -0.620 118.694 119.300 0.022 0.000 2.626 458 C HA 0.266 4.726 4.460 0.000 0.000 0.266 458 C C 1.707 176.713 174.990 0.027 0.000 1.317 458 C CA 0.279 59.320 59.018 0.037 0.000 1.716 458 C CB -1.118 26.673 27.740 0.085 0.000 1.819 458 C HN 0.609 nan 8.230 nan 0.000 0.578 459 G N 1.079 109.887 108.800 0.013 0.000 2.148 459 G HA2 -0.177 3.783 3.960 0.000 0.000 0.254 459 G HA3 -0.177 3.783 3.960 0.000 0.000 0.254 459 G C -0.159 174.745 174.900 0.006 0.000 0.981 459 G CA 0.352 45.458 45.100 0.009 0.000 0.670 459 G HN 0.507 nan 8.290 nan 0.000 0.528 460 E N 0.340 120.538 120.200 -0.003 0.000 2.254 460 E HA 0.435 4.785 4.350 0.000 0.000 0.258 460 E C 0.289 176.862 176.600 -0.045 0.000 1.033 460 E CA -0.730 55.656 56.400 -0.023 0.000 0.893 460 E CB 0.556 30.229 29.700 -0.046 0.000 1.204 460 E HN 0.509 nan 8.360 nan 0.000 0.425 461 E N 2.627 122.797 120.200 -0.050 0.000 2.052 461 E HA 0.088 4.439 4.350 0.000 0.000 0.283 461 E C -1.549 175.005 176.600 -0.076 0.000 1.071 461 E CA -1.562 54.811 56.400 -0.046 0.000 0.851 461 E CB 0.895 30.580 29.700 -0.024 0.000 1.066 461 E HN 0.191 nan 8.360 nan 0.000 0.396 462 P HA -0.209 nan 4.420 nan 0.000 0.217 462 P C 1.330 178.594 177.300 -0.059 0.000 1.150 462 P CA 1.242 64.293 63.100 -0.080 0.000 0.832 462 P CB 0.274 31.942 31.700 -0.054 0.000 0.787 463 S N -1.132 114.547 115.700 -0.036 0.000 2.453 463 S HA -0.023 4.447 4.470 0.000 0.000 0.231 463 S C 1.996 176.586 174.600 -0.015 0.000 1.005 463 S CA 0.669 58.856 58.200 -0.021 0.000 0.949 463 S CB -1.401 61.792 63.200 -0.012 0.000 0.774 463 S HN -0.026 nan 8.310 nan 0.000 0.510 464 V N 1.448 121.350 119.914 -0.021 0.000 2.379 464 V HA -0.034 4.086 4.120 0.000 0.000 0.243 464 V C 2.617 178.718 176.094 0.012 0.000 1.035 464 V CA 1.256 63.554 62.300 -0.003 0.000 1.035 464 V CB -0.560 31.265 31.823 0.002 0.000 0.673 464 V HN 0.436 nan 8.190 nan 0.000 0.457 465 V N 0.645 120.538 119.914 -0.036 0.000 2.358 465 V HA -0.221 3.899 4.120 0.000 0.000 0.246 465 V C 2.734 178.841 176.094 0.021 0.000 1.047 465 V CA 1.954 64.233 62.300 -0.036 0.000 1.035 465 V CB -1.188 30.391 31.823 -0.407 0.000 0.658 465 V HN 0.531 nan 8.190 nan 0.000 0.452 466 A N 0.743 123.551 122.820 -0.021 0.000 1.902 466 A HA -0.302 4.019 4.320 0.000 0.000 0.217 466 A C 2.088 179.691 177.584 0.033 0.000 1.181 466 A CA 2.360 54.401 52.037 0.006 0.000 0.623 466 A CB -0.918 18.078 19.000 -0.008 0.000 0.818 466 A HN 0.643 nan 8.150 nan 0.000 0.443 467 N N -0.784 117.931 118.700 0.024 0.000 2.120 467 N HA -0.131 4.609 4.740 0.000 0.000 0.188 467 N C 1.628 177.161 175.510 0.038 0.000 1.024 467 N CA 2.383 55.448 53.050 0.026 0.000 0.852 467 N CB -0.340 38.155 38.487 0.013 0.000 1.003 467 N HN 0.377 nan 8.380 nan 0.000 0.424 468 T N -0.555 114.027 114.554 0.047 0.000 2.770 468 T HA -0.042 4.308 4.350 0.000 0.000 0.263 468 T C 1.931 176.708 174.700 0.129 0.000 1.039 468 T CA 1.236 63.353 62.100 0.027 0.000 1.142 468 T CB -0.414 68.397 68.868 -0.094 0.000 0.868 468 T HN 0.034 nan 8.240 nan 0.000 0.435 469 V N 1.846 121.864 119.914 0.173 0.000 2.332 469 V HA -0.192 3.928 4.120 0.000 0.000 0.248 469 V C 2.495 178.697 176.094 0.181 0.000 1.055 469 V CA 1.539 63.947 62.300 0.179 0.000 1.038 469 V CB -0.516 31.375 31.823 0.114 0.000 0.651 469 V HN 0.466 nan 8.190 nan 0.000 0.450 470 K N 0.255 120.723 120.400 0.114 0.000 2.097 470 K HA -0.086 4.234 4.320 0.000 0.000 0.205 470 K C 2.212 178.863 176.600 0.084 0.000 1.050 470 K CA 1.419 57.758 56.287 0.086 0.000 0.938 470 K CB -0.576 31.956 32.500 0.053 0.000 0.718 470 K HN 0.567 nan 8.250 nan 0.000 0.442 471 G N 1.233 110.080 108.800 0.079 0.000 2.509 471 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 471 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 471 G C 0.842 175.764 174.900 0.036 0.000 1.124 471 G CA 0.643 45.769 45.100 0.043 0.000 0.776 471 G HN 0.348 nan 8.290 nan 0.000 0.547 472 G N -0.766 108.110 108.800 0.127 0.000 2.489 472 G HA2 0.438 4.399 3.960 0.000 0.000 0.271 472 G HA3 0.438 4.399 3.960 0.000 0.000 0.271 472 G C -1.049 173.896 174.900 0.076 0.000 1.427 472 G CA 0.003 45.138 45.100 0.059 0.000 1.057 472 G HN 0.277 nan 8.290 nan 0.000 0.532 473 D N -3.808 116.633 120.400 0.069 0.000 2.609 473 D HA 0.503 5.144 4.640 0.000 0.000 0.239 473 D C 0.484 176.845 176.300 0.103 0.000 1.229 473 D CA 1.003 55.042 54.000 0.065 0.000 0.808 473 D CB 1.349 42.151 40.800 0.005 0.000 1.448 473 D HN 1.179 nan 8.370 nan 0.000 0.433 474 G N 1.812 110.661 108.800 0.082 0.000 2.552 474 G HA2 -0.303 3.657 3.960 0.000 0.000 0.265 474 G HA3 -0.303 3.657 3.960 0.000 0.000 0.265 474 G C 0.275 175.242 174.900 0.111 0.000 1.234 474 G CA 0.020 45.169 45.100 0.081 0.000 0.944 474 G HN 0.601 nan 8.290 nan 0.000 0.568 475 N N 0.574 119.337 118.700 0.104 0.000 2.441 475 N HA 0.105 4.846 4.740 0.000 0.000 0.225 475 N C 0.077 175.674 175.510 0.145 0.000 1.208 475 N CA 0.360 53.470 53.050 0.099 0.000 0.847 475 N CB -0.250 38.278 38.487 0.067 0.000 1.121 475 N HN 0.492 nan 8.380 nan 0.000 0.479 476 Y N 0.539 120.872 120.300 0.055 0.000 2.359 476 Y HA 0.479 5.029 4.550 0.000 0.000 0.334 476 Y C 0.711 176.682 175.900 0.118 0.000 1.058 476 Y CA -0.285 57.863 58.100 0.080 0.000 1.244 476 Y CB 0.335 38.835 38.460 0.066 0.000 1.187 476 Y HN 0.074 nan 8.280 nan 0.000 0.510 477 G N 4.160 112.731 108.800 -0.382 0.000 2.846 477 G HA2 0.239 4.199 3.960 0.000 0.000 0.299 477 G HA3 0.239 4.199 3.960 0.000 0.000 0.299 477 G C -2.379 172.396 174.900 -0.207 0.000 1.242 477 G CA -0.892 44.044 45.100 -0.274 0.000 0.800 477 G HN 0.547 nan 8.290 nan 0.000 0.538 478 Y N 1.419 121.555 120.300 -0.273 0.000 2.335 478 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 478 Y C -0.246 175.486 175.900 -0.279 0.000 0.977 478 Y CA -1.245 56.587 58.100 -0.447 0.000 1.114 478 Y CB 1.642 39.783 38.460 -0.532 0.000 1.182 478 Y HN 0.410 nan 8.280 nan 0.000 0.463 479 N N 4.920 123.235 118.700 -0.643 0.000 2.521 479 N HA 0.175 4.915 4.740 0.000 0.000 0.236 479 N C 0.399 175.488 175.510 -0.702 0.000 1.067 479 N CA 0.525 53.287 53.050 -0.480 0.000 0.939 479 N CB 1.295 39.586 38.487 -0.328 0.000 1.201 479 N HN 0.909 nan 8.380 nan 0.000 0.511 480 A N 3.480 126.054 122.820 -0.409 0.000 2.121 480 A HA -0.000 4.320 4.320 0.000 0.000 0.218 480 A C 1.998 179.476 177.584 -0.177 0.000 1.154 480 A CA 1.479 53.379 52.037 -0.229 0.000 0.679 480 A CB -0.335 18.689 19.000 0.039 0.000 0.795 480 A HN 0.701 nan 8.150 nan 0.000 0.458 481 A N -0.147 122.570 122.820 -0.172 0.000 1.841 481 A HA -0.065 4.255 4.320 0.000 0.000 0.214 481 A C 2.383 179.886 177.584 -0.135 0.000 1.195 481 A CA 2.298 54.265 52.037 -0.117 0.000 0.611 481 A CB -1.163 17.781 19.000 -0.094 0.000 0.835 481 A HN 0.758 nan 8.150 nan 0.000 0.443 482 T N -3.155 111.290 114.554 -0.182 0.000 3.065 482 T HA 0.188 4.538 4.350 0.000 0.000 0.252 482 T C 0.245 174.815 174.700 -0.217 0.000 1.099 482 T CA 0.731 62.734 62.100 -0.162 0.000 1.063 482 T CB -0.353 68.431 68.868 -0.141 0.000 0.948 482 T HN 0.569 nan 8.240 nan 0.000 0.506 483 E N 1.368 121.339 120.200 -0.383 0.000 2.271 483 E HA -0.129 4.221 4.350 0.000 0.000 0.223 483 E C -0.884 175.458 176.600 -0.430 0.000 1.223 483 E CA 0.406 56.503 56.400 -0.505 0.000 0.704 483 E CB -0.946 28.670 29.700 -0.139 0.000 1.194 483 E HN 0.659 nan 8.360 nan 0.000 0.375 484 E N -0.313 119.555 120.200 -0.553 0.000 2.356 484 E HA 0.321 4.671 4.350 0.000 0.000 0.275 484 E C -0.626 175.778 176.600 -0.328 0.000 0.904 484 E CA -0.717 55.522 56.400 -0.267 0.000 0.757 484 E CB 1.000 30.635 29.700 -0.109 0.000 1.232 484 E HN 0.050 nan 8.360 nan 0.000 0.442 485 Y N 0.230 120.510 120.300 -0.034 0.000 2.295 485 Y HA 0.578 5.128 4.550 0.000 0.000 0.331 485 Y C 1.356 177.246 175.900 -0.017 0.000 1.311 485 Y CA 0.933 59.004 58.100 -0.050 0.000 1.430 485 Y CB 1.227 39.711 38.460 0.041 0.000 1.339 485 Y HN 0.702 nan 8.280 nan 0.000 0.552 486 G N 0.301 109.179 108.800 0.131 0.000 2.345 486 G HA2 -0.042 3.918 3.960 0.000 0.000 0.285 486 G HA3 -0.042 3.918 3.960 0.000 0.000 0.285 486 G C -1.867 173.127 174.900 0.158 0.000 1.297 486 G CA -1.158 44.055 45.100 0.188 0.000 0.875 486 G HN 0.560 nan 8.290 nan 0.000 0.506 487 N N 1.222 120.006 118.700 0.141 0.000 2.415 487 N HA 0.139 4.879 4.740 0.000 0.000 0.246 487 N C 1.797 177.337 175.510 0.050 0.000 1.078 487 N CA -0.558 52.561 53.050 0.115 0.000 0.942 487 N CB 0.690 39.237 38.487 0.101 0.000 1.140 487 N HN 0.412 nan 8.380 nan 0.000 0.501 488 M N 3.116 122.734 119.600 0.031 0.000 2.108 488 M HA -0.221 4.259 4.480 0.000 0.000 0.257 488 M C 1.620 177.925 176.300 0.009 0.000 1.071 488 M CA 1.330 56.632 55.300 0.003 0.000 1.093 488 M CB -0.549 32.052 32.600 0.002 0.000 1.345 488 M HN 0.562 nan 8.290 nan 0.000 0.403 489 I N 0.297 120.881 120.570 0.022 0.000 2.252 489 I HA -0.255 3.915 4.170 0.000 0.000 0.245 489 I C 1.904 178.030 176.117 0.015 0.000 1.102 489 I CA 1.435 62.746 61.300 0.018 0.000 1.385 489 I CB -1.443 36.571 38.000 0.024 0.000 1.064 489 I HN 0.250 nan 8.210 nan 0.000 0.414 490 D N 0.581 120.993 120.400 0.021 0.000 2.144 490 D HA -0.133 4.507 4.640 0.000 0.000 0.200 490 D C 2.167 178.472 176.300 0.007 0.000 0.978 490 D CA 1.078 55.088 54.000 0.017 0.000 0.833 490 D CB -0.163 40.653 40.800 0.026 0.000 0.961 490 D HN 0.318 nan 8.370 nan 0.000 0.470 491 M N -0.387 119.214 119.600 0.002 0.000 2.686 491 M HA 0.102 4.582 4.480 0.000 0.000 0.246 491 M C 1.043 177.332 176.300 -0.018 0.000 1.096 491 M CA 0.563 55.855 55.300 -0.014 0.000 1.076 491 M CB 0.195 32.776 32.600 -0.031 0.000 1.504 491 M HN 0.045 nan 8.290 nan 0.000 0.524 492 G N 1.982 110.776 108.800 -0.009 0.000 2.198 492 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 492 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 492 G C -0.010 174.882 174.900 -0.013 0.000 1.025 492 G CA -0.103 44.992 45.100 -0.009 0.000 0.769 492 G HN 0.544 nan 8.290 nan 0.000 0.507 493 I N 0.758 121.319 120.570 -0.015 0.000 2.388 493 I HA 0.516 4.686 4.170 0.000 0.000 0.281 493 I C 0.171 176.284 176.117 -0.007 0.000 1.046 493 I CA -0.861 60.429 61.300 -0.018 0.000 1.187 493 I CB 0.504 38.483 38.000 -0.034 0.000 1.351 493 I HN 0.212 nan 8.210 nan 0.000 0.472 494 L N 3.436 124.658 121.223 -0.001 0.000 2.491 494 L HA 0.785 5.125 4.340 0.000 0.000 0.254 494 L C -1.301 175.574 176.870 0.008 0.000 1.048 494 L CA -0.749 54.095 54.840 0.006 0.000 0.855 494 L CB 1.570 43.633 42.059 0.008 0.000 1.466 494 L HN 0.071 nan 8.230 nan 0.000 0.409 495 D N -0.677 119.730 120.400 0.012 0.000 2.601 495 D HA 0.476 5.116 4.640 0.000 0.000 0.230 495 D C -2.847 173.464 176.300 0.018 0.000 1.106 495 D CA -1.239 52.770 54.000 0.016 0.000 0.873 495 D CB 2.390 43.200 40.800 0.017 0.000 1.515 495 D HN 0.349 nan 8.370 nan 0.000 0.468 496 P HA 0.078 nan 4.420 nan 0.000 0.267 496 P C 0.848 178.161 177.300 0.021 0.000 1.205 496 P CA 0.076 63.189 63.100 0.022 0.000 0.765 496 P CB 0.561 32.277 31.700 0.026 0.000 0.828 497 T N 2.198 116.763 114.554 0.019 0.000 2.822 497 T HA -0.209 4.141 4.350 0.000 0.000 0.270 497 T C 1.584 176.295 174.700 0.018 0.000 1.064 497 T CA 1.264 63.374 62.100 0.017 0.000 1.131 497 T CB -0.275 68.601 68.868 0.015 0.000 0.858 497 T HN 0.492 nan 8.240 nan 0.000 0.483 498 K N 1.041 121.454 120.400 0.021 0.000 2.097 498 K HA -0.087 4.233 4.320 0.000 0.000 0.206 498 K C 2.434 179.053 176.600 0.033 0.000 1.049 498 K CA 1.360 57.661 56.287 0.024 0.000 0.933 498 K CB -0.241 32.275 32.500 0.026 0.000 0.717 498 K HN 0.370 nan 8.250 nan 0.000 0.442 499 V N -1.011 118.923 119.914 0.034 0.000 2.453 499 V HA -0.122 3.998 4.120 0.000 0.000 0.247 499 V C 1.735 177.855 176.094 0.042 0.000 1.048 499 V CA 2.137 64.462 62.300 0.042 0.000 1.049 499 V CB -0.669 31.175 31.823 0.034 0.000 0.672 499 V HN 0.232 nan 8.190 nan 0.000 0.457 500 T N 0.339 114.912 114.554 0.031 0.000 2.867 500 T HA -0.111 4.239 4.350 0.000 0.000 0.268 500 T C 1.944 176.658 174.700 0.025 0.000 1.057 500 T CA 2.002 64.119 62.100 0.028 0.000 1.136 500 T CB -0.319 68.562 68.868 0.022 0.000 0.874 500 T HN 0.624 nan 8.240 nan 0.000 0.466 501 R N 0.920 121.431 120.500 0.018 0.000 2.057 501 R HA -0.046 4.294 4.340 0.000 0.000 0.229 501 R C 2.580 178.876 176.300 -0.005 0.000 1.136 501 R CA 1.617 57.718 56.100 0.002 0.000 0.952 501 R CB -0.351 29.945 30.300 -0.006 0.000 0.848 501 R HN 0.207 nan 8.270 nan 0.000 0.430 502 S N 0.820 116.534 115.700 0.024 0.000 2.370 502 S HA -0.171 4.300 4.470 0.000 0.000 0.226 502 S C 2.035 176.735 174.600 0.166 0.000 1.033 502 S CA 1.243 59.484 58.200 0.067 0.000 1.011 502 S CB -0.341 62.968 63.200 0.182 0.000 0.852 502 S HN 0.575 nan 8.310 nan 0.000 0.457 503 A N 1.644 124.542 122.820 0.131 0.000 1.865 503 A HA -0.072 4.248 4.320 0.000 0.000 0.217 503 A C 2.135 179.776 177.584 0.095 0.000 1.191 503 A CA 1.342 53.452 52.037 0.122 0.000 0.623 503 A CB -0.868 18.174 19.000 0.070 0.000 0.826 503 A HN 0.453 nan 8.150 nan 0.000 0.444 504 L N -0.730 120.521 121.223 0.048 0.000 2.017 504 L HA -0.254 4.086 4.340 0.000 0.000 0.208 504 L C 2.865 179.739 176.870 0.006 0.000 1.073 504 L CA 2.084 56.938 54.840 0.024 0.000 0.745 504 L CB -0.588 41.476 42.059 0.008 0.000 0.894 504 L HN 0.564 nan 8.230 nan 0.000 0.432 505 Q N -1.219 118.554 119.800 -0.045 0.000 2.020 505 Q HA -0.245 4.096 4.340 0.000 0.000 0.202 505 Q C 2.067 178.003 176.000 -0.106 0.000 0.982 505 Q CA 1.906 57.636 55.803 -0.123 0.000 0.838 505 Q CB -0.295 28.300 28.738 -0.237 0.000 0.899 505 Q HN 0.457 nan 8.270 nan 0.000 0.423 506 Y N 0.478 120.779 120.300 0.003 0.000 2.181 506 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 506 Y C 2.448 178.350 175.900 0.004 0.000 1.146 506 Y CA 1.031 59.133 58.100 0.003 0.000 1.164 506 Y CB -0.781 37.679 38.460 0.001 0.000 0.982 506 Y HN 0.153 nan 8.280 nan 0.000 0.515 507 A N 0.053 122.969 122.820 0.160 0.000 1.908 507 A HA -0.187 4.133 4.320 0.000 0.000 0.218 507 A C 2.447 180.068 177.584 0.061 0.000 1.181 507 A CA 2.122 54.214 52.037 0.091 0.000 0.627 507 A CB -1.264 17.775 19.000 0.064 0.000 0.818 507 A HN 0.404 nan 8.150 nan 0.000 0.445 508 A N -1.081 121.764 122.820 0.043 0.000 2.014 508 A HA 0.012 4.332 4.320 0.000 0.000 0.218 508 A C 2.377 179.977 177.584 0.027 0.000 1.163 508 A CA 1.883 53.934 52.037 0.024 0.000 0.652 508 A CB -0.749 18.255 19.000 0.005 0.000 0.808 508 A HN 0.567 nan 8.150 nan 0.000 0.449 509 S N -0.009 115.715 115.700 0.041 0.000 2.344 509 S HA -0.161 4.309 4.470 0.000 0.000 0.217 509 S C 2.004 176.636 174.600 0.053 0.000 1.033 509 S CA 2.167 60.397 58.200 0.049 0.000 1.017 509 S CB -0.769 62.484 63.200 0.088 0.000 0.941 509 S HN 0.607 nan 8.310 nan 0.000 0.430 510 V N 2.133 122.088 119.914 0.067 0.000 2.343 510 V HA -0.050 4.070 4.120 0.000 0.000 0.247 510 V C 2.867 178.983 176.094 0.037 0.000 1.051 510 V CA 1.682 64.012 62.300 0.050 0.000 1.036 510 V CB -1.936 29.915 31.823 0.047 0.000 0.654 510 V HN 0.590 nan 8.190 nan 0.000 0.451 511 A N 1.385 124.226 122.820 0.035 0.000 1.940 511 A HA -0.081 4.239 4.320 0.000 0.000 0.219 511 A C 2.396 179.994 177.584 0.023 0.000 1.176 511 A CA 2.264 54.317 52.037 0.027 0.000 0.631 511 A CB -1.385 17.630 19.000 0.025 0.000 0.814 511 A HN 0.600 nan 8.150 nan 0.000 0.446 512 G N -0.321 108.493 108.800 0.023 0.000 2.414 512 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 512 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 512 G C 1.567 176.479 174.900 0.020 0.000 1.188 512 G CA 0.926 46.038 45.100 0.019 0.000 0.783 512 G HN 0.423 nan 8.290 nan 0.000 0.537 513 L N -0.274 120.963 121.223 0.024 0.000 1.989 513 L HA -0.124 4.216 4.340 0.000 0.000 0.211 513 L C 2.928 179.811 176.870 0.022 0.000 1.071 513 L CA 1.769 56.623 54.840 0.023 0.000 0.749 513 L CB -0.398 41.678 42.059 0.027 0.000 0.890 513 L HN 0.263 nan 8.230 nan 0.000 0.431 514 M N -0.241 119.373 119.600 0.023 0.000 2.149 514 M HA -0.230 4.250 4.480 0.000 0.000 0.261 514 M C 2.175 178.487 176.300 0.018 0.000 1.064 514 M CA 1.828 57.141 55.300 0.021 0.000 1.102 514 M CB -0.072 32.541 32.600 0.022 0.000 1.369 514 M HN 0.156 nan 8.290 nan 0.000 0.408 515 I N -0.423 120.158 120.570 0.018 0.000 2.614 515 I HA -0.163 4.007 4.170 0.000 0.000 0.258 515 I C 1.108 177.235 176.117 0.017 0.000 1.189 515 I CA 1.311 62.620 61.300 0.016 0.000 1.462 515 I CB -0.393 37.615 38.000 0.014 0.000 1.092 515 I HN 0.424 nan 8.210 nan 0.000 0.442 516 T N -3.013 111.551 114.554 0.018 0.000 3.275 516 T HA 0.219 4.569 4.350 0.000 0.000 0.265 516 T C 0.279 174.993 174.700 0.023 0.000 0.978 516 T CA -0.363 61.749 62.100 0.020 0.000 0.923 516 T CB -0.212 68.666 68.868 0.018 0.000 1.126 516 T HN -0.133 nan 8.240 nan 0.000 0.538 517 T N 1.886 116.453 114.554 0.022 0.000 2.758 517 T HA 0.355 4.705 4.350 0.000 0.000 0.285 517 T C 0.524 175.240 174.700 0.027 0.000 0.981 517 T CA -0.550 61.564 62.100 0.022 0.000 0.965 517 T CB 1.714 70.593 68.868 0.018 0.000 0.927 517 T HN 0.137 nan 8.240 nan 0.000 0.448 518 E N 0.786 121.011 120.200 0.041 0.000 2.447 518 E HA 0.155 4.505 4.350 0.000 0.000 0.204 518 E C 0.154 176.799 176.600 0.074 0.000 0.977 518 E CA 0.139 56.584 56.400 0.075 0.000 0.950 518 E CB 0.668 30.434 29.700 0.110 0.000 0.975 518 E HN 0.571 nan 8.360 nan 0.000 0.496 519 C N 0.625 119.916 119.300 -0.015 0.000 2.880 519 C HA 0.644 5.104 4.460 0.000 0.000 0.320 519 C C -1.278 173.623 174.990 -0.149 0.000 1.176 519 C CA -0.664 58.230 59.018 -0.206 0.000 1.390 519 C CB 0.431 28.027 27.740 -0.240 0.000 1.846 519 C HN 0.094 nan 8.230 nan 0.000 0.478 520 M N 5.301 124.796 119.600 -0.174 0.000 2.326 520 M HA 0.600 5.080 4.480 0.000 0.000 0.306 520 M C -1.053 175.293 176.300 0.077 0.000 1.054 520 M CA -0.620 54.694 55.300 0.022 0.000 0.922 520 M CB 2.041 34.760 32.600 0.198 0.000 1.632 520 M HN 0.374 nan 8.290 nan 0.000 0.436 521 V N 1.399 121.341 119.914 0.048 0.000 2.540 521 V HA 0.764 4.884 4.120 0.000 0.000 0.302 521 V C -0.315 175.750 176.094 -0.048 0.000 1.035 521 V CA -0.365 61.944 62.300 0.016 0.000 0.873 521 V CB 2.051 33.862 31.823 -0.020 0.000 0.992 521 V HN 0.961 nan 8.190 nan 0.000 0.428 522 T N 2.025 116.508 114.554 -0.117 0.000 2.853 522 T HA 0.384 4.734 4.350 0.000 0.000 0.311 522 T C -1.350 173.251 174.700 -0.165 0.000 1.307 522 T CA -0.568 61.401 62.100 -0.218 0.000 1.019 522 T CB 1.852 70.437 68.868 -0.472 0.000 1.264 522 T HN 0.638 nan 8.240 nan 0.000 0.497 523 D N 1.734 122.051 120.400 -0.139 0.000 2.382 523 D HA 0.311 4.951 4.640 0.000 0.000 0.240 523 D C 0.302 176.541 176.300 -0.102 0.000 1.146 523 D CA 0.128 54.072 54.000 -0.093 0.000 0.897 523 D CB 0.466 41.222 40.800 -0.073 0.000 1.197 523 D HN 0.400 nan 8.370 nan 0.000 0.432 524 L N 2.957 124.147 121.223 -0.056 0.000 2.452 524 L HA 0.246 4.586 4.340 0.000 0.000 0.267 524 L C -1.293 175.552 176.870 -0.041 0.000 1.188 524 L CA -1.308 53.510 54.840 -0.038 0.000 0.821 524 L CB 0.248 42.302 42.059 -0.008 0.000 1.102 524 L HN 0.371 nan 8.230 nan 0.000 0.470 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.082 63.100 -0.029 0.000 0.800 525 P CB 0.000 31.688 31.700 -0.020 0.000 0.726