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 1kp8_1_K 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 LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNADQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 A N 1.309 124.129 122.820 0.001 0.000 2.520 3 A HA 0.526 4.846 4.320 0.000 0.000 0.235 3 A C 0.192 177.779 177.584 0.005 0.000 1.065 3 A CA 0.460 52.501 52.037 0.008 0.000 0.764 3 A CB -0.040 18.967 19.000 0.012 0.000 1.002 3 A HN 0.633 nan 8.150 nan 0.000 0.502 4 K N 1.130 121.539 120.400 0.016 0.000 2.281 4 K HA 0.437 4.757 4.320 0.000 0.000 0.242 4 K C -1.256 175.375 176.600 0.051 0.000 0.971 4 K CA -0.742 55.554 56.287 0.016 0.000 0.834 4 K CB 1.724 34.233 32.500 0.014 0.000 1.181 4 K HN 0.736 nan 8.250 nan 0.000 0.435 5 D N 1.067 121.510 120.400 0.073 0.000 2.217 5 D HA 0.380 5.020 4.640 0.000 0.000 0.243 5 D C -1.218 175.246 176.300 0.273 0.000 1.054 5 D CA -0.563 53.550 54.000 0.189 0.000 0.838 5 D CB 1.369 42.327 40.800 0.264 0.000 1.162 5 D HN 0.056 nan 8.370 nan 0.000 0.472 6 V N 4.290 124.325 119.914 0.201 0.000 2.531 6 V HA 0.436 4.556 4.120 0.000 0.000 0.301 6 V C 0.019 176.074 176.094 -0.065 0.000 1.034 6 V CA -0.790 61.551 62.300 0.068 0.000 0.865 6 V CB 1.857 33.697 31.823 0.027 0.000 0.995 6 V HN 0.398 nan 8.190 nan 0.000 0.424 7 K N 3.811 124.034 120.400 -0.294 0.000 2.318 7 K HA 0.777 5.097 4.320 0.000 0.000 0.249 7 K C -1.560 174.754 176.600 -0.476 0.000 0.942 7 K CA -0.511 55.563 56.287 -0.356 0.000 0.808 7 K CB 2.593 34.690 32.500 -0.671 0.000 1.189 7 K HN 0.455 nan 8.250 nan 0.000 0.428 8 F N -0.308 119.582 119.950 -0.100 0.000 2.611 8 F HA 0.405 4.932 4.527 0.000 0.000 0.324 8 F C 1.333 177.096 175.800 -0.061 0.000 1.061 8 F CA -0.150 57.816 58.000 -0.057 0.000 0.954 8 F CB 1.553 40.531 39.000 -0.036 0.000 1.301 8 F HN 0.811 nan 8.300 nan 0.000 0.482 9 G N 1.575 110.475 108.800 0.167 0.000 2.684 9 G HA2 -0.433 3.527 3.960 0.000 0.000 0.342 9 G HA3 -0.433 3.527 3.960 0.000 0.000 0.342 9 G C 1.259 176.175 174.900 0.027 0.000 1.316 9 G CA 0.983 46.131 45.100 0.079 0.000 0.994 9 G HN 0.709 nan 8.290 nan 0.000 0.541 10 N N 0.886 119.596 118.700 0.018 0.000 2.060 10 N HA -0.155 4.585 4.740 0.000 0.000 0.195 10 N C 1.821 177.316 175.510 -0.024 0.000 1.028 10 N CA 2.085 55.133 53.050 -0.002 0.000 0.861 10 N CB -0.475 38.011 38.487 -0.002 0.000 1.029 10 N HN 0.544 nan 8.380 nan 0.000 0.428 11 D N 0.485 120.866 120.400 -0.033 0.000 2.133 11 D HA -0.120 4.521 4.640 0.000 0.000 0.195 11 D C 1.794 178.007 176.300 -0.145 0.000 0.997 11 D CA 1.313 55.263 54.000 -0.084 0.000 0.840 11 D CB -0.385 40.361 40.800 -0.089 0.000 0.947 11 D HN 0.329 nan 8.370 nan 0.000 0.452 12 A N 0.480 123.215 122.820 -0.141 0.000 1.897 12 A HA 0.070 4.390 4.320 0.000 0.000 0.215 12 A C 2.378 179.921 177.584 -0.068 0.000 1.181 12 A CA 1.870 53.810 52.037 -0.162 0.000 0.620 12 A CB -0.998 17.922 19.000 -0.132 0.000 0.821 12 A HN 0.294 nan 8.150 nan 0.000 0.443 13 G N 0.142 108.919 108.800 -0.038 0.000 2.446 13 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 13 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 13 G C 1.639 176.533 174.900 -0.011 0.000 1.168 13 G CA 2.105 47.196 45.100 -0.014 0.000 0.771 13 G HN 1.015 nan 8.290 nan 0.000 0.551 14 V N -1.340 118.562 119.914 -0.020 0.000 2.515 14 V HA -0.026 4.094 4.120 0.000 0.000 0.250 14 V C 2.513 178.605 176.094 -0.004 0.000 1.058 14 V CA 2.006 64.299 62.300 -0.012 0.000 1.064 14 V CB -0.451 31.362 31.823 -0.017 0.000 0.675 14 V HN 0.076 nan 8.190 nan 0.000 0.461 15 K N 0.234 120.626 120.400 -0.012 0.000 2.026 15 K HA 0.017 4.337 4.320 0.000 0.000 0.208 15 K C 2.247 178.877 176.600 0.049 0.000 1.048 15 K CA 2.076 58.380 56.287 0.028 0.000 0.929 15 K CB -0.612 31.914 32.500 0.043 0.000 0.713 15 K HN 0.517 nan 8.250 nan 0.000 0.439 16 M N 0.344 119.969 119.600 0.041 0.000 2.086 16 M HA -0.187 4.293 4.480 0.000 0.000 0.261 16 M C 2.238 178.555 176.300 0.027 0.000 1.067 16 M CA 1.178 56.502 55.300 0.041 0.000 1.116 16 M CB -0.383 32.236 32.600 0.032 0.000 1.348 16 M HN 0.027 nan 8.290 nan 0.000 0.407 17 L N 0.557 121.791 121.223 0.018 0.000 2.042 17 L HA -0.217 4.123 4.340 0.000 0.000 0.210 17 L C 2.483 179.362 176.870 0.015 0.000 1.076 17 L CA 1.937 56.786 54.840 0.014 0.000 0.749 17 L CB -0.684 41.381 42.059 0.009 0.000 0.893 17 L HN 0.153 nan 8.230 nan 0.000 0.432 18 R N -0.070 120.440 120.500 0.017 0.000 2.081 18 R HA -0.055 4.285 4.340 0.000 0.000 0.235 18 R C 2.183 178.494 176.300 0.019 0.000 1.131 18 R CA 1.738 57.848 56.100 0.017 0.000 0.960 18 R CB -1.392 28.920 30.300 0.021 0.000 0.856 18 R HN 0.446 nan 8.270 nan 0.000 0.436 19 G N -0.068 108.747 108.800 0.025 0.000 2.421 19 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 19 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 19 G C 1.461 176.369 174.900 0.014 0.000 1.171 19 G CA 1.124 46.237 45.100 0.022 0.000 0.775 19 G HN 0.371 nan 8.290 nan 0.000 0.543 20 V N 0.115 120.038 119.914 0.015 0.000 2.515 20 V HA -0.089 4.031 4.120 0.000 0.000 0.250 20 V C 2.216 178.315 176.094 0.009 0.000 1.058 20 V CA 2.249 64.556 62.300 0.011 0.000 1.064 20 V CB -0.535 31.296 31.823 0.013 0.000 0.675 20 V HN 0.195 nan 8.190 nan 0.000 0.461 21 N N 0.860 119.565 118.700 0.009 0.000 2.166 21 N HA -0.093 4.647 4.740 0.000 0.000 0.186 21 N C 1.793 177.306 175.510 0.005 0.000 1.019 21 N CA 1.815 54.869 53.050 0.007 0.000 0.856 21 N CB -0.555 37.936 38.487 0.007 0.000 0.993 21 N HN 0.504 nan 8.380 nan 0.000 0.426 22 V N 1.351 121.268 119.914 0.005 0.000 2.307 22 V HA -0.168 3.952 4.120 0.000 0.000 0.245 22 V C 2.379 178.473 176.094 -0.000 0.000 1.045 22 V CA 1.079 63.381 62.300 0.002 0.000 1.024 22 V CB -0.553 31.271 31.823 0.003 0.000 0.651 22 V HN 0.203 nan 8.190 nan 0.000 0.449 23 L N 0.873 122.096 121.223 -0.000 0.000 1.994 23 L HA -0.096 4.244 4.340 0.000 0.000 0.208 23 L C 2.467 179.336 176.870 -0.002 0.000 1.071 23 L CA 2.484 57.323 54.840 -0.003 0.000 0.745 23 L CB -0.831 41.226 42.059 -0.003 0.000 0.892 23 L HN 0.203 nan 8.230 nan 0.000 0.431 24 A N -0.746 122.074 122.820 0.001 0.000 1.933 24 A HA -0.229 4.091 4.320 0.000 0.000 0.218 24 A C 1.958 179.543 177.584 0.000 0.000 1.175 24 A CA 1.982 54.020 52.037 0.002 0.000 0.628 24 A CB -0.899 18.104 19.000 0.005 0.000 0.814 24 A HN 0.590 nan 8.150 nan 0.000 0.444 25 D N -0.087 120.313 120.400 0.000 0.000 2.144 25 D HA 0.022 4.662 4.640 0.000 0.000 0.200 25 D C 2.184 178.483 176.300 -0.002 0.000 0.978 25 D CA 1.383 55.383 54.000 -0.000 0.000 0.833 25 D CB -0.367 40.433 40.800 0.000 0.000 0.961 25 D HN 0.428 nan 8.370 nan 0.000 0.470 26 A N 0.376 123.194 122.820 -0.003 0.000 1.930 26 A HA -0.083 4.237 4.320 0.000 0.000 0.217 26 A C 2.448 180.028 177.584 -0.006 0.000 1.175 26 A CA 0.950 52.984 52.037 -0.005 0.000 0.627 26 A CB -0.538 18.457 19.000 -0.007 0.000 0.815 26 A HN 0.136 nan 8.150 nan 0.000 0.443 27 V N 1.337 121.247 119.914 -0.006 0.000 2.323 27 V HA -0.229 3.891 4.120 0.000 0.000 0.244 27 V C 2.499 178.590 176.094 -0.005 0.000 1.041 27 V CA 2.138 64.433 62.300 -0.007 0.000 1.025 27 V CB -0.681 31.138 31.823 -0.007 0.000 0.656 27 V HN 0.835 nan 8.190 nan 0.000 0.451 28 K N 1.549 121.947 120.400 -0.003 0.000 2.442 28 K HA -0.105 4.215 4.320 0.000 0.000 0.198 28 K C 1.773 178.372 176.600 -0.001 0.000 1.044 28 K CA 1.704 57.990 56.287 -0.001 0.000 0.948 28 K CB -0.608 31.893 32.500 0.001 0.000 0.762 28 K HN 0.507 nan 8.250 nan 0.000 0.472 29 V N -0.259 119.653 119.914 -0.003 0.000 2.970 29 V HA -0.108 4.012 4.120 0.000 0.000 0.260 29 V C 2.084 178.176 176.094 -0.003 0.000 1.100 29 V CA 1.586 63.885 62.300 -0.003 0.000 1.122 29 V CB -0.906 30.916 31.823 -0.003 0.000 0.721 29 V HN 0.518 nan 8.190 nan 0.000 0.483 30 T N -2.001 112.550 114.554 -0.005 0.000 3.129 30 T HA 0.245 4.595 4.350 0.000 0.000 0.251 30 T C 0.582 175.278 174.700 -0.006 0.000 1.117 30 T CA -0.040 62.056 62.100 -0.006 0.000 1.034 30 T CB -0.269 68.594 68.868 -0.009 0.000 0.968 30 T HN 0.387 nan 8.240 nan 0.000 0.526 31 L N 2.687 123.908 121.223 -0.003 0.000 2.462 31 L HA 0.530 4.870 4.340 0.000 0.000 0.272 31 L C 0.804 177.673 176.870 -0.001 0.000 1.166 31 L CA 1.539 56.377 54.840 -0.002 0.000 0.880 31 L CB -0.594 41.465 42.059 0.001 0.000 1.142 31 L HN 0.677 nan 8.230 nan 0.000 0.473 32 G N 4.467 113.265 108.800 -0.003 0.000 2.757 32 G HA2 -0.177 3.783 3.960 0.000 0.000 0.638 32 G HA3 -0.177 3.783 3.960 0.000 0.000 0.638 32 G C -1.808 173.086 174.900 -0.010 0.000 1.344 32 G CA -0.296 44.801 45.100 -0.005 0.000 0.855 32 G HN 0.617 nan 8.290 nan 0.000 0.537 33 P HA -0.020 nan 4.420 nan 0.000 0.219 33 P C 0.914 178.204 177.300 -0.017 0.000 1.146 33 P CA 1.320 64.406 63.100 -0.023 0.000 0.808 33 P CB 0.104 31.781 31.700 -0.038 0.000 0.779 34 K N 0.191 120.585 120.400 -0.010 0.000 2.498 34 K HA 0.251 4.571 4.320 0.000 0.000 0.207 34 K C 1.031 177.630 176.600 -0.002 0.000 1.033 34 K CA -0.212 56.072 56.287 -0.005 0.000 1.138 34 K CB 0.257 32.760 32.500 0.003 0.000 0.860 34 K HN 0.058 nan 8.250 nan 0.000 0.490 35 G N 1.684 110.481 108.800 -0.005 0.000 2.484 35 G HA2 0.010 3.970 3.960 0.000 0.000 0.235 35 G HA3 0.010 3.970 3.960 0.000 0.000 0.235 35 G C 0.168 175.065 174.900 -0.005 0.000 1.282 35 G CA -0.289 44.809 45.100 -0.004 0.000 0.857 35 G HN 0.079 nan 8.290 nan 0.000 0.571 36 R N 1.041 121.538 120.500 -0.004 0.000 2.553 36 R HA 0.218 4.558 4.340 0.000 0.000 0.263 36 R C 0.158 176.455 176.300 -0.006 0.000 1.066 36 R CA -0.758 55.340 56.100 -0.004 0.000 1.135 36 R CB 0.536 30.834 30.300 -0.003 0.000 1.148 36 R HN 0.661 nan 8.270 nan 0.000 0.558 37 N N -0.815 117.881 118.700 -0.006 0.000 2.513 37 N HA 0.304 5.044 4.740 0.000 0.000 0.274 37 N C -0.906 174.600 175.510 -0.007 0.000 1.189 37 N CA -0.378 52.668 53.050 -0.007 0.000 0.975 37 N CB 1.111 39.594 38.487 -0.006 0.000 1.157 37 N HN 0.081 nan 8.380 nan 0.000 0.465 38 V N 1.712 121.621 119.914 -0.008 0.000 2.588 38 V HA 0.302 4.422 4.120 0.000 0.000 0.304 38 V C -0.502 175.587 176.094 -0.009 0.000 1.042 38 V CA -0.810 61.485 62.300 -0.009 0.000 0.877 38 V CB 1.871 33.688 31.823 -0.010 0.000 0.996 38 V HN 0.323 nan 8.190 nan 0.000 0.425 39 V N 6.392 126.300 119.914 -0.009 0.000 2.383 39 V HA 0.453 4.574 4.120 0.000 0.000 0.275 39 V C -0.157 175.930 176.094 -0.013 0.000 1.036 39 V CA -0.383 61.911 62.300 -0.010 0.000 0.889 39 V CB 1.274 33.092 31.823 -0.009 0.000 0.985 39 V HN 0.612 nan 8.190 nan 0.000 0.459 40 L N 3.856 125.071 121.223 -0.014 0.000 2.287 40 L HA 0.521 4.861 4.340 0.000 0.000 0.287 40 L C -0.039 176.818 176.870 -0.021 0.000 1.022 40 L CA -0.603 54.226 54.840 -0.018 0.000 0.814 40 L CB 1.558 43.606 42.059 -0.018 0.000 1.217 40 L HN 0.503 nan 8.230 nan 0.000 0.420 41 D N 3.271 123.655 120.400 -0.027 0.000 2.372 41 D HA 0.207 4.847 4.640 0.000 0.000 0.243 41 D C -0.452 175.821 176.300 -0.045 0.000 1.121 41 D CA 0.292 54.271 54.000 -0.034 0.000 0.898 41 D CB 1.008 41.783 40.800 -0.040 0.000 1.202 41 D HN 0.354 nan 8.370 nan 0.000 0.428 42 K N 0.258 120.627 120.400 -0.051 0.000 2.328 42 K HA 0.217 4.537 4.320 0.000 0.000 0.246 42 K C 1.074 177.592 176.600 -0.137 0.000 0.955 42 K CA -0.581 55.666 56.287 -0.066 0.000 0.817 42 K CB 1.669 34.157 32.500 -0.021 0.000 1.208 42 K HN 0.396 nan 8.250 nan 0.000 0.432 43 S N 0.931 116.481 115.700 -0.250 0.000 2.423 43 S HA -0.010 4.460 4.470 0.000 0.000 0.231 43 S C 0.311 174.471 174.600 -0.733 0.000 1.014 43 S CA 0.719 58.591 58.200 -0.547 0.000 0.965 43 S CB -0.161 62.575 63.200 -0.774 0.000 0.785 43 S HN 0.374 nan 8.310 nan 0.000 0.495 44 F N 1.080 121.026 119.950 -0.006 0.000 2.556 44 F HA 0.693 5.220 4.527 0.000 0.000 0.314 44 F C 0.920 176.717 175.800 -0.006 0.000 1.106 44 F CA -0.333 57.663 58.000 -0.006 0.000 0.911 44 F CB 1.508 40.504 39.000 -0.006 0.000 1.190 44 F HN 0.392 nan 8.300 nan 0.000 0.448 45 G N 1.080 109.995 108.800 0.191 0.000 2.632 45 G HA2 0.259 4.219 3.960 0.000 0.000 0.224 45 G HA3 0.259 4.219 3.960 0.000 0.000 0.224 45 G C -0.595 174.339 174.900 0.056 0.000 1.341 45 G CA -0.541 44.619 45.100 0.101 0.000 0.880 45 G HN 1.255 nan 8.290 nan 0.000 0.566 46 A N 0.846 123.689 122.820 0.038 0.000 2.371 46 A HA 0.721 5.041 4.320 0.000 0.000 0.257 46 A C -1.314 176.279 177.584 0.015 0.000 1.089 46 A CA -0.057 51.993 52.037 0.021 0.000 0.794 46 A CB -0.151 18.858 19.000 0.016 0.000 1.029 46 A HN 0.719 nan 8.150 nan 0.000 0.488 47 P HA 0.247 nan 4.420 nan 0.000 0.272 47 P C -0.182 177.117 177.300 -0.001 0.000 1.240 47 P CA -0.001 63.097 63.100 -0.003 0.000 0.791 47 P CB 0.414 32.109 31.700 -0.007 0.000 0.978 48 T N 1.780 116.331 114.554 -0.005 0.000 2.856 48 T HA 0.458 4.808 4.350 0.000 0.000 0.292 48 T C 0.254 174.950 174.700 -0.007 0.000 0.980 48 T CA -0.077 62.020 62.100 -0.005 0.000 1.091 48 T CB -0.023 68.840 68.868 -0.007 0.000 0.936 48 T HN 0.176 nan 8.240 nan 0.000 0.503 49 I N 2.604 123.171 120.570 -0.006 0.000 2.410 49 I HA 0.427 4.597 4.170 0.000 0.000 0.286 49 I C 0.272 176.384 176.117 -0.008 0.000 1.009 49 I CA -0.509 60.787 61.300 -0.007 0.000 1.111 49 I CB 1.843 39.840 38.000 -0.005 0.000 1.262 49 I HN 0.532 nan 8.210 nan 0.000 0.443 50 T N 4.358 118.906 114.554 -0.009 0.000 2.883 50 T HA 0.459 4.809 4.350 0.000 0.000 0.296 50 T C -0.029 174.665 174.700 -0.011 0.000 1.117 50 T CA -0.516 61.578 62.100 -0.011 0.000 1.006 50 T CB 1.850 70.710 68.868 -0.013 0.000 1.191 50 T HN 0.648 nan 8.240 nan 0.000 0.508 51 K N 1.255 121.647 120.400 -0.012 0.000 2.536 51 K HA 0.210 4.530 4.320 0.000 0.000 0.203 51 K C -0.853 175.738 176.600 -0.014 0.000 1.063 51 K CA -0.242 56.037 56.287 -0.012 0.000 1.063 51 K CB 0.589 33.082 32.500 -0.012 0.000 0.843 51 K HN 0.498 nan 8.250 nan 0.000 0.521 52 D N -0.083 120.307 120.400 -0.016 0.000 2.359 52 D HA 0.152 4.792 4.640 0.000 0.000 0.230 52 D C 1.248 177.537 176.300 -0.019 0.000 1.118 52 D CA -0.221 53.767 54.000 -0.019 0.000 0.844 52 D CB 1.355 42.142 40.800 -0.022 0.000 1.059 52 D HN 0.146 nan 8.370 nan 0.000 0.493 53 G N 2.480 111.268 108.800 -0.019 0.000 2.476 53 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 53 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 53 G C 1.509 176.396 174.900 -0.022 0.000 1.164 53 G CA 0.964 46.053 45.100 -0.018 0.000 0.768 53 G HN 0.488 nan 8.290 nan 0.000 0.560 54 V N 1.068 120.966 119.914 -0.026 0.000 2.332 54 V HA -0.214 3.906 4.120 0.000 0.000 0.248 54 V C 3.126 179.204 176.094 -0.027 0.000 1.055 54 V CA 2.281 64.563 62.300 -0.030 0.000 1.038 54 V CB -0.716 31.086 31.823 -0.036 0.000 0.651 54 V HN 0.384 nan 8.190 nan 0.000 0.450 55 S N -0.111 115.574 115.700 -0.025 0.000 2.370 55 S HA -0.185 4.285 4.470 0.000 0.000 0.226 55 S C 1.999 176.586 174.600 -0.021 0.000 1.033 55 S CA 1.651 59.838 58.200 -0.023 0.000 1.011 55 S CB -0.301 62.887 63.200 -0.020 0.000 0.852 55 S HN 0.404 nan 8.310 nan 0.000 0.457 56 V N 2.006 121.908 119.914 -0.019 0.000 2.270 56 V HA -0.181 3.939 4.120 0.000 0.000 0.245 56 V C 2.691 178.774 176.094 -0.019 0.000 1.043 56 V CA 1.647 63.937 62.300 -0.018 0.000 1.014 56 V CB -1.334 30.480 31.823 -0.015 0.000 0.645 56 V HN 0.539 nan 8.190 nan 0.000 0.447 57 A N 0.050 122.858 122.820 -0.020 0.000 1.892 57 A HA -0.285 4.035 4.320 0.000 0.000 0.218 57 A C 2.352 179.922 177.584 -0.023 0.000 1.188 57 A CA 2.115 54.140 52.037 -0.021 0.000 0.631 57 A CB -0.618 18.368 19.000 -0.023 0.000 0.822 57 A HN 0.504 nan 8.150 nan 0.000 0.447 58 R N -0.599 119.886 120.500 -0.025 0.000 2.159 58 R HA -0.127 4.213 4.340 0.000 0.000 0.237 58 R C 1.541 177.825 176.300 -0.026 0.000 1.131 58 R CA 1.336 57.420 56.100 -0.027 0.000 0.982 58 R CB -0.206 30.077 30.300 -0.028 0.000 0.868 58 R HN 0.528 nan 8.270 nan 0.000 0.453 59 E N 0.236 120.421 120.200 -0.024 0.000 2.371 59 E HA 0.011 4.361 4.350 0.000 0.000 0.194 59 E C 0.488 177.074 176.600 -0.024 0.000 1.012 59 E CA 0.264 56.649 56.400 -0.025 0.000 0.860 59 E CB 0.203 29.889 29.700 -0.024 0.000 0.811 59 E HN 0.170 nan 8.360 nan 0.000 0.502 60 I N 2.179 122.736 120.570 -0.021 0.000 2.436 60 I HA 0.119 4.289 4.170 0.000 0.000 0.289 60 I C 0.381 176.486 176.117 -0.020 0.000 1.083 60 I CA 0.307 61.596 61.300 -0.019 0.000 1.372 60 I CB -0.092 37.899 38.000 -0.015 0.000 1.408 60 I HN -0.044 nan 8.210 nan 0.000 0.516 61 E N 7.012 127.200 120.200 -0.021 0.000 2.304 61 E HA 0.530 4.880 4.350 0.000 0.000 0.277 61 E C -1.704 174.884 176.600 -0.020 0.000 0.898 61 E CA -0.601 55.785 56.400 -0.023 0.000 0.764 61 E CB 2.058 31.741 29.700 -0.027 0.000 1.216 61 E HN 0.448 nan 8.360 nan 0.000 0.419 62 L N 3.189 124.401 121.223 -0.018 0.000 2.334 62 L HA 0.404 4.744 4.340 0.000 0.000 0.270 62 L C 1.454 178.313 176.870 -0.018 0.000 1.018 62 L CA -0.527 54.305 54.840 -0.013 0.000 0.811 62 L CB 1.542 43.599 42.059 -0.004 0.000 1.271 62 L HN 0.748 nan 8.230 nan 0.000 0.443 63 E N 0.562 120.755 120.200 -0.012 0.000 2.046 63 E HA -0.165 4.185 4.350 0.000 0.000 0.190 63 E C 0.489 177.081 176.600 -0.013 0.000 0.982 63 E CA 0.505 56.896 56.400 -0.014 0.000 0.800 63 E CB 0.253 29.948 29.700 -0.008 0.000 0.756 63 E HN 0.654 nan 8.360 nan 0.000 0.449 64 D N 0.761 121.164 120.400 0.006 0.000 2.412 64 D HA -0.071 4.569 4.640 0.000 0.000 0.257 64 D C 0.685 176.979 176.300 -0.009 0.000 1.217 64 D CA 0.075 54.091 54.000 0.027 0.000 0.897 64 D CB 0.905 41.746 40.800 0.068 0.000 1.132 64 D HN 0.050 nan 8.370 nan 0.000 0.493 65 K N 3.600 123.948 120.400 -0.086 0.000 2.113 65 K HA -0.178 4.142 4.320 0.000 0.000 0.208 65 K C 1.871 178.307 176.600 -0.275 0.000 1.047 65 K CA 1.216 57.364 56.287 -0.233 0.000 0.928 65 K CB -0.301 31.956 32.500 -0.405 0.000 0.716 65 K HN 0.495 nan 8.250 nan 0.000 0.446 66 F N 1.598 121.536 119.950 -0.020 0.000 2.187 66 F HA -0.034 4.493 4.527 0.000 0.000 0.295 66 F C 2.387 178.175 175.800 -0.019 0.000 1.091 66 F CA 0.935 58.921 58.000 -0.023 0.000 1.308 66 F CB -0.401 38.585 39.000 -0.024 0.000 1.030 66 F HN 0.087 nan 8.300 nan 0.000 0.487 67 E N -0.006 120.288 120.200 0.158 0.000 2.110 67 E HA -0.247 4.103 4.350 0.000 0.000 0.193 67 E C 1.814 178.437 176.600 0.039 0.000 0.988 67 E CA 1.266 57.715 56.400 0.083 0.000 0.804 67 E CB -0.326 29.411 29.700 0.061 0.000 0.745 67 E HN 0.301 nan 8.360 nan 0.000 0.458 68 N N 0.594 119.300 118.700 0.010 0.000 2.166 68 N HA -0.153 4.587 4.740 0.000 0.000 0.186 68 N C 1.727 177.228 175.510 -0.015 0.000 1.019 68 N CA 1.247 54.288 53.050 -0.015 0.000 0.856 68 N CB 0.023 38.486 38.487 -0.041 0.000 0.993 68 N HN 0.076 nan 8.380 nan 0.000 0.426 69 M N -0.792 118.798 119.600 -0.017 0.000 2.108 69 M HA -0.054 4.426 4.480 0.000 0.000 0.261 69 M C 2.191 178.498 176.300 0.011 0.000 1.066 69 M CA 1.730 57.023 55.300 -0.010 0.000 1.107 69 M CB -0.602 31.995 32.600 -0.004 0.000 1.356 69 M HN 0.321 nan 8.290 nan 0.000 0.406 70 G N -0.178 108.640 108.800 0.030 0.000 2.418 70 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 70 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 70 G C 1.617 176.526 174.900 0.014 0.000 1.158 70 G CA 0.988 46.104 45.100 0.027 0.000 0.771 70 G HN 0.546 nan 8.290 nan 0.000 0.545 71 A N 0.062 122.887 122.820 0.009 0.000 1.898 71 A HA -0.043 4.277 4.320 0.000 0.000 0.216 71 A C 2.408 179.990 177.584 -0.004 0.000 1.181 71 A CA 1.866 53.904 52.037 0.002 0.000 0.620 71 A CB -0.296 18.703 19.000 -0.002 0.000 0.819 71 A HN 0.308 nan 8.150 nan 0.000 0.442 72 Q N -0.592 119.203 119.800 -0.008 0.000 2.167 72 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 72 Q C 2.103 178.097 176.000 -0.010 0.000 0.970 72 Q CA 1.321 57.116 55.803 -0.014 0.000 0.855 72 Q CB -0.517 28.209 28.738 -0.020 0.000 0.911 72 Q HN 0.775 nan 8.270 nan 0.000 0.438 73 M N -0.427 119.171 119.600 -0.002 0.000 2.077 73 M HA -0.111 4.369 4.480 0.000 0.000 0.261 73 M C 2.233 178.536 176.300 0.005 0.000 1.070 73 M CA 1.129 56.431 55.300 0.003 0.000 1.125 73 M CB -0.421 32.185 32.600 0.011 0.000 1.339 73 M HN 0.048 nan 8.290 nan 0.000 0.409 74 V N 0.297 120.215 119.914 0.007 0.000 2.759 74 V HA -0.205 3.915 4.120 0.000 0.000 0.256 74 V C 1.986 178.079 176.094 -0.001 0.000 1.080 74 V CA 1.734 64.039 62.300 0.009 0.000 1.101 74 V CB -0.484 31.346 31.823 0.011 0.000 0.698 74 V HN 0.398 nan 8.190 nan 0.000 0.477 75 K N -0.308 120.086 120.400 -0.009 0.000 2.280 75 K HA -0.107 4.213 4.320 0.000 0.000 0.202 75 K C 1.997 178.578 176.600 -0.032 0.000 1.047 75 K CA 1.196 57.471 56.287 -0.020 0.000 0.942 75 K CB 0.001 32.488 32.500 -0.022 0.000 0.739 75 K HN 0.448 nan 8.250 nan 0.000 0.457 76 E N 0.074 120.257 120.200 -0.028 0.000 2.347 76 E HA -0.112 4.238 4.350 0.000 0.000 0.196 76 E C 1.807 178.366 176.600 -0.068 0.000 1.008 76 E CA 0.536 56.909 56.400 -0.045 0.000 0.852 76 E CB 0.125 29.811 29.700 -0.022 0.000 0.783 76 E HN 0.099 nan 8.360 nan 0.000 0.505 77 V N 1.506 121.401 119.914 -0.032 0.000 2.229 77 V HA -0.255 3.865 4.120 0.000 0.000 0.243 77 V C 2.467 178.513 176.094 -0.080 0.000 1.042 77 V CA 1.904 64.194 62.300 -0.017 0.000 1.000 77 V CB -0.954 30.889 31.823 0.034 0.000 0.637 77 V HN 0.249 nan 8.190 nan 0.000 0.446 78 A N 0.919 123.707 122.820 -0.052 0.000 1.884 78 A HA -0.309 4.011 4.320 0.000 0.000 0.219 78 A C 2.572 180.093 177.584 -0.105 0.000 1.197 78 A CA 3.262 55.263 52.037 -0.060 0.000 0.637 78 A CB -1.184 17.792 19.000 -0.040 0.000 0.827 78 A HN 0.737 nan 8.150 nan 0.000 0.450 79 S N 0.031 115.665 115.700 -0.109 0.000 2.365 79 S HA -0.262 4.208 4.470 0.000 0.000 0.225 79 S C 1.889 176.369 174.600 -0.200 0.000 1.039 79 S CA 1.739 59.865 58.200 -0.123 0.000 1.033 79 S CB -0.498 62.645 63.200 -0.095 0.000 0.887 79 S HN 0.631 nan 8.310 nan 0.000 0.447 80 K N 1.700 121.902 120.400 -0.331 0.000 2.057 80 K HA 0.109 4.429 4.320 0.000 0.000 0.206 80 K C 2.620 178.803 176.600 -0.695 0.000 1.050 80 K CA 1.122 57.046 56.287 -0.605 0.000 0.935 80 K CB -0.584 31.299 32.500 -1.029 0.000 0.715 80 K HN 0.502 nan 8.250 nan 0.000 0.439 81 A N 1.799 124.284 122.820 -0.559 0.000 1.933 81 A HA -0.229 4.091 4.320 0.000 0.000 0.218 81 A C 1.941 179.471 177.584 -0.090 0.000 1.175 81 A CA 1.890 53.808 52.037 -0.198 0.000 0.628 81 A CB -0.601 18.386 19.000 -0.022 0.000 0.814 81 A HN 0.276 nan 8.150 nan 0.000 0.444 82 N N 0.401 119.034 118.700 -0.111 0.000 2.080 82 N HA -0.139 4.601 4.740 0.000 0.000 0.189 82 N C 1.176 176.660 175.510 -0.044 0.000 1.036 82 N CA 1.785 54.796 53.050 -0.065 0.000 0.846 82 N CB -0.328 38.116 38.487 -0.072 0.000 1.015 82 N HN 0.383 nan 8.380 nan 0.000 0.423 83 D N -0.187 120.168 120.400 -0.075 0.000 2.182 83 D HA -0.096 4.544 4.640 0.000 0.000 0.201 83 D C 1.562 177.864 176.300 0.002 0.000 0.986 83 D CA 1.246 55.222 54.000 -0.040 0.000 0.847 83 D CB -0.303 40.455 40.800 -0.069 0.000 0.942 83 D HN 0.445 nan 8.370 nan 0.000 0.467 84 A N 0.228 123.050 122.820 0.004 0.000 1.935 84 A HA 0.306 4.626 4.320 0.000 0.000 0.214 84 A C 2.004 179.649 177.584 0.101 0.000 1.178 84 A CA 1.508 53.593 52.037 0.079 0.000 0.640 84 A CB 0.132 19.245 19.000 0.188 0.000 0.825 84 A HN 0.221 nan 8.150 nan 0.000 0.447 85 A N -2.627 120.260 122.820 0.110 0.000 2.498 85 A HA 0.469 4.789 4.320 0.000 0.000 0.238 85 A C 1.558 179.283 177.584 0.236 0.000 1.225 85 A CA 1.037 53.165 52.037 0.150 0.000 0.978 85 A CB -0.345 18.726 19.000 0.118 0.000 1.142 85 A HN 1.812 nan 8.150 nan 0.000 0.552 86 G N -0.261 108.614 108.800 0.126 0.000 2.225 86 G HA2 -0.159 3.801 3.960 0.000 0.000 0.267 86 G HA3 -0.159 3.801 3.960 0.000 0.000 0.267 86 G C -0.194 174.634 174.900 -0.120 0.000 1.024 86 G CA 0.928 45.999 45.100 -0.048 0.000 0.784 86 G HN 0.872 nan 8.290 nan 0.000 0.507 87 D N -2.857 117.529 120.400 -0.024 0.000 2.742 87 D HA 0.551 5.191 4.640 0.000 0.000 0.262 87 D C 0.728 177.030 176.300 0.004 0.000 1.240 87 D CA 1.245 55.230 54.000 -0.025 0.000 0.752 87 D CB 0.096 40.889 40.800 -0.012 0.000 1.290 87 D HN 1.422 nan 8.370 nan 0.000 0.420 88 G N 0.480 109.280 108.800 0.000 0.000 2.198 88 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 88 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 88 G C 0.923 175.829 174.900 0.010 0.000 1.042 88 G CA 1.660 46.767 45.100 0.012 0.000 0.791 88 G HN 0.945 nan 8.290 nan 0.000 0.502 89 T N -3.925 110.626 114.554 -0.006 0.000 2.904 89 T HA -0.034 4.316 4.350 0.000 0.000 0.267 89 T C 2.217 176.914 174.700 -0.005 0.000 1.059 89 T CA 2.296 64.389 62.100 -0.012 0.000 1.137 89 T CB -0.265 68.586 68.868 -0.029 0.000 0.879 89 T HN 0.267 nan 8.240 nan 0.000 0.467 90 T N 1.970 116.521 114.554 -0.005 0.000 2.812 90 T HA -0.051 4.299 4.350 0.000 0.000 0.264 90 T C 2.216 176.920 174.700 0.006 0.000 1.042 90 T CA 1.732 63.831 62.100 -0.002 0.000 1.140 90 T CB -0.854 68.012 68.868 -0.005 0.000 0.870 90 T HN 0.472 nan 8.240 nan 0.000 0.445 91 T N 2.084 116.644 114.554 0.010 0.000 2.746 91 T HA -0.051 4.299 4.350 0.000 0.000 0.267 91 T C 2.381 177.096 174.700 0.024 0.000 1.039 91 T CA 1.206 63.316 62.100 0.017 0.000 1.142 91 T CB -0.523 68.357 68.868 0.020 0.000 0.866 91 T HN 0.423 nan 8.240 nan 0.000 0.444 92 A N 1.184 124.022 122.820 0.030 0.000 1.933 92 A HA -0.121 4.199 4.320 0.000 0.000 0.218 92 A C 2.546 180.150 177.584 0.034 0.000 1.175 92 A CA 2.044 54.107 52.037 0.044 0.000 0.628 92 A CB -1.150 17.884 19.000 0.056 0.000 0.814 92 A HN 0.481 nan 8.150 nan 0.000 0.444 93 T N -0.348 114.218 114.554 0.020 0.000 2.821 93 T HA -0.102 4.248 4.350 0.000 0.000 0.267 93 T C 1.967 176.676 174.700 0.015 0.000 1.046 93 T CA 1.698 63.806 62.100 0.014 0.000 1.139 93 T CB -0.563 68.308 68.868 0.005 0.000 0.871 93 T HN 0.637 nan 8.240 nan 0.000 0.454 94 V N 0.290 120.212 119.914 0.013 0.000 2.667 94 V HA 0.057 4.177 4.120 0.000 0.000 0.252 94 V C 2.110 178.213 176.094 0.015 0.000 1.065 94 V CA 1.236 63.543 62.300 0.012 0.000 1.083 94 V CB -0.884 30.944 31.823 0.010 0.000 0.692 94 V HN 0.440 nan 8.190 nan 0.000 0.468 95 L N 0.611 121.846 121.223 0.020 0.000 2.056 95 L HA 0.028 4.368 4.340 0.000 0.000 0.207 95 L C 3.042 179.926 176.870 0.023 0.000 1.078 95 L CA 1.617 56.470 54.840 0.022 0.000 0.749 95 L CB -0.845 41.230 42.059 0.027 0.000 0.901 95 L HN 0.436 nan 8.230 nan 0.000 0.433 96 A N -0.517 122.319 122.820 0.027 0.000 1.902 96 A HA -0.291 4.029 4.320 0.000 0.000 0.217 96 A C 2.255 179.851 177.584 0.020 0.000 1.181 96 A CA 1.894 53.947 52.037 0.027 0.000 0.623 96 A CB -0.622 18.397 19.000 0.032 0.000 0.818 96 A HN 0.499 nan 8.150 nan 0.000 0.443 97 Q N -0.469 119.340 119.800 0.016 0.000 2.084 97 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 97 Q C 2.181 178.188 176.000 0.012 0.000 0.978 97 Q CA 1.743 57.554 55.803 0.013 0.000 0.844 97 Q CB -0.367 28.377 28.738 0.010 0.000 0.898 97 Q HN 0.589 nan 8.270 nan 0.000 0.426 98 A N 0.767 123.594 122.820 0.012 0.000 1.902 98 A HA -0.169 4.151 4.320 0.000 0.000 0.217 98 A C 1.982 179.573 177.584 0.011 0.000 1.181 98 A CA 1.472 53.515 52.037 0.010 0.000 0.623 98 A CB -0.616 18.390 19.000 0.011 0.000 0.818 98 A HN 0.495 nan 8.150 nan 0.000 0.443 99 I N -0.570 120.007 120.570 0.013 0.000 2.286 99 I HA -0.195 3.975 4.170 0.000 0.000 0.245 99 I C 2.266 178.391 176.117 0.012 0.000 1.104 99 I CA 1.088 62.395 61.300 0.012 0.000 1.397 99 I CB -0.315 37.693 38.000 0.014 0.000 1.072 99 I HN 0.274 nan 8.210 nan 0.000 0.417 100 I N 0.397 120.975 120.570 0.013 0.000 2.226 100 I HA -0.274 3.897 4.170 0.000 0.000 0.245 100 I C 2.563 178.686 176.117 0.011 0.000 1.100 100 I CA 1.495 62.803 61.300 0.013 0.000 1.374 100 I CB -0.590 37.419 38.000 0.015 0.000 1.057 100 I HN 0.239 nan 8.210 nan 0.000 0.413 101 T N 0.213 114.773 114.554 0.010 0.000 2.674 101 T HA -0.156 4.194 4.350 0.000 0.000 0.265 101 T C 1.841 176.545 174.700 0.007 0.000 1.039 101 T CA 1.304 63.408 62.100 0.008 0.000 1.150 101 T CB -0.148 68.724 68.868 0.007 0.000 0.864 101 T HN 0.277 nan 8.240 nan 0.000 0.427 102 E N 0.597 120.801 120.200 0.007 0.000 2.107 102 E HA 0.007 4.357 4.350 0.000 0.000 0.191 102 E C 2.522 179.125 176.600 0.006 0.000 0.982 102 E CA 0.944 57.347 56.400 0.006 0.000 0.809 102 E CB -0.797 28.907 29.700 0.006 0.000 0.756 102 E HN 0.559 nan 8.360 nan 0.000 0.459 103 G N 1.329 110.133 108.800 0.007 0.000 2.418 103 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 103 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 103 G C 1.713 176.618 174.900 0.007 0.000 1.158 103 G CA 0.383 45.488 45.100 0.008 0.000 0.771 103 G HN 0.177 nan 8.290 nan 0.000 0.545 104 L N -0.229 120.999 121.223 0.008 0.000 2.201 104 L HA -0.005 4.335 4.340 0.000 0.000 0.212 104 L C 2.904 179.777 176.870 0.005 0.000 1.105 104 L CA 0.904 55.749 54.840 0.007 0.000 0.775 104 L CB -0.268 41.795 42.059 0.007 0.000 0.913 104 L HN 0.199 nan 8.230 nan 0.000 0.440 105 K N 0.100 120.503 120.400 0.005 0.000 2.057 105 K HA -0.132 4.188 4.320 0.000 0.000 0.206 105 K C 2.231 178.833 176.600 0.004 0.000 1.050 105 K CA 1.288 57.577 56.287 0.004 0.000 0.935 105 K CB -0.111 32.392 32.500 0.004 0.000 0.715 105 K HN 0.270 nan 8.250 nan 0.000 0.439 106 A N 0.744 123.567 122.820 0.005 0.000 1.933 106 A HA -0.112 4.208 4.320 0.000 0.000 0.218 106 A C 2.265 179.852 177.584 0.005 0.000 1.175 106 A CA 1.289 53.329 52.037 0.004 0.000 0.628 106 A CB -0.529 18.474 19.000 0.005 0.000 0.814 106 A HN 0.082 nan 8.150 nan 0.000 0.444 107 V N -0.149 119.769 119.914 0.006 0.000 2.343 107 V HA -0.243 3.877 4.120 0.000 0.000 0.247 107 V C 3.035 179.132 176.094 0.006 0.000 1.051 107 V CA 1.909 64.213 62.300 0.007 0.000 1.036 107 V CB -1.150 30.678 31.823 0.009 0.000 0.654 107 V HN 0.605 nan 8.190 nan 0.000 0.451 108 A N -0.121 122.702 122.820 0.004 0.000 2.019 108 A HA -0.038 4.282 4.320 0.000 0.000 0.219 108 A C 2.257 179.843 177.584 0.002 0.000 1.164 108 A CA 1.730 53.769 52.037 0.003 0.000 0.644 108 A CB -0.556 18.445 19.000 0.002 0.000 0.805 108 A HN 0.588 nan 8.150 nan 0.000 0.449 109 A N -1.980 120.841 122.820 0.002 0.000 2.206 109 A HA 0.391 4.711 4.320 0.000 0.000 0.211 109 A C 1.800 179.385 177.584 0.002 0.000 1.158 109 A CA 1.324 53.362 52.037 0.002 0.000 0.761 109 A CB -0.756 18.245 19.000 0.002 0.000 0.801 109 A HN 1.823 nan 8.150 nan 0.000 0.473 110 G N -2.082 106.720 108.800 0.003 0.000 2.179 110 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 110 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 110 G C 0.210 175.112 174.900 0.003 0.000 0.990 110 G CA 0.134 45.236 45.100 0.003 0.000 0.646 110 G HN 0.359 nan 8.290 nan 0.000 0.517 111 M N 0.834 120.436 119.600 0.004 0.000 2.240 111 M HA 0.215 4.695 4.480 0.000 0.000 0.333 111 M C 0.771 177.074 176.300 0.005 0.000 1.110 111 M CA -0.399 54.904 55.300 0.004 0.000 1.173 111 M CB 0.321 32.924 32.600 0.004 0.000 1.458 111 M HN 0.176 nan 8.290 nan 0.000 0.458 112 N N 2.655 121.359 118.700 0.005 0.000 2.438 112 N HA 0.069 4.809 4.740 0.000 0.000 0.267 112 N C -2.105 173.410 175.510 0.007 0.000 1.222 112 N CA -1.216 51.838 53.050 0.006 0.000 0.930 112 N CB 1.051 39.542 38.487 0.005 0.000 1.083 112 N HN 0.285 nan 8.380 nan 0.000 0.476 113 P HA -0.142 nan 4.420 nan 0.000 0.215 113 P C 1.684 178.990 177.300 0.009 0.000 1.157 113 P CA 1.434 64.540 63.100 0.010 0.000 0.874 113 P CB 0.189 31.897 31.700 0.013 0.000 0.790 114 M N -0.821 118.785 119.600 0.009 0.000 2.149 114 M HA -0.144 4.336 4.480 0.000 0.000 0.261 114 M C 1.455 177.759 176.300 0.006 0.000 1.064 114 M CA 1.660 56.964 55.300 0.008 0.000 1.102 114 M CB -1.761 30.843 32.600 0.008 0.000 1.369 114 M HN 0.002 nan 8.290 nan 0.000 0.408 115 D N 0.352 120.755 120.400 0.005 0.000 2.149 115 D HA -0.005 4.635 4.640 0.000 0.000 0.201 115 D C 2.350 178.653 176.300 0.004 0.000 0.972 115 D CA 0.822 54.824 54.000 0.004 0.000 0.835 115 D CB -0.059 40.743 40.800 0.004 0.000 0.966 115 D HN 0.324 nan 8.370 nan 0.000 0.476 116 L N 0.847 122.073 121.223 0.005 0.000 1.994 116 L HA -0.186 4.154 4.340 0.000 0.000 0.208 116 L C 2.555 179.428 176.870 0.004 0.000 1.071 116 L CA 1.248 56.091 54.840 0.005 0.000 0.745 116 L CB -0.362 41.700 42.059 0.006 0.000 0.892 116 L HN -0.026 nan 8.230 nan 0.000 0.431 117 K N 0.380 120.784 120.400 0.005 0.000 2.063 117 K HA -0.253 4.067 4.320 0.000 0.000 0.208 117 K C 2.326 178.927 176.600 0.002 0.000 1.048 117 K CA 1.540 57.829 56.287 0.004 0.000 0.928 117 K CB -0.070 32.433 32.500 0.006 0.000 0.713 117 K HN 0.072 nan 8.250 nan 0.000 0.442 118 R N -0.279 120.222 120.500 0.002 0.000 2.081 118 R HA -0.088 4.252 4.340 0.000 0.000 0.235 118 R C 2.299 178.599 176.300 -0.001 0.000 1.131 118 R CA 1.737 57.837 56.100 -0.000 0.000 0.960 118 R CB -0.543 29.758 30.300 0.001 0.000 0.856 118 R HN 0.408 nan 8.270 nan 0.000 0.436 119 G N 0.712 109.512 108.800 0.001 0.000 2.402 119 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 119 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 119 G C 1.439 176.339 174.900 -0.000 0.000 1.162 119 G CA 0.801 45.901 45.100 0.000 0.000 0.777 119 G HN 0.263 nan 8.290 nan 0.000 0.539 120 I N 1.010 121.580 120.570 0.000 0.000 2.179 120 I HA -0.144 4.026 4.170 0.000 0.000 0.242 120 I C 2.300 178.415 176.117 -0.004 0.000 1.088 120 I CA 1.231 62.531 61.300 -0.000 0.000 1.357 120 I CB -0.168 37.833 38.000 0.002 0.000 1.051 120 I HN 0.051 nan 8.210 nan 0.000 0.409 121 D N 0.808 121.205 120.400 -0.005 0.000 2.117 121 D HA -0.219 4.421 4.640 0.000 0.000 0.197 121 D C 2.062 178.356 176.300 -0.011 0.000 0.987 121 D CA 1.214 55.208 54.000 -0.011 0.000 0.829 121 D CB -0.232 40.562 40.800 -0.011 0.000 0.961 121 D HN 0.294 nan 8.370 nan 0.000 0.460 122 K N 0.762 121.158 120.400 -0.007 0.000 2.057 122 K HA -0.117 4.203 4.320 0.000 0.000 0.207 122 K C 2.033 178.630 176.600 -0.006 0.000 1.049 122 K CA 1.343 57.627 56.287 -0.006 0.000 0.931 122 K CB -0.041 32.457 32.500 -0.004 0.000 0.714 122 K HN 0.016 nan 8.250 nan 0.000 0.440 123 A N 0.586 123.403 122.820 -0.004 0.000 1.902 123 A HA -0.110 4.210 4.320 0.000 0.000 0.217 123 A C 2.234 179.815 177.584 -0.005 0.000 1.181 123 A CA 1.663 53.699 52.037 -0.003 0.000 0.623 123 A CB -0.621 18.379 19.000 -0.000 0.000 0.818 123 A HN 0.187 nan 8.150 nan 0.000 0.443 124 V N -0.448 119.460 119.914 -0.009 0.000 2.358 124 V HA -0.211 3.909 4.120 0.000 0.000 0.246 124 V C 2.734 178.817 176.094 -0.017 0.000 1.047 124 V CA 2.415 64.706 62.300 -0.014 0.000 1.035 124 V CB -1.176 30.634 31.823 -0.022 0.000 0.658 124 V HN 0.601 nan 8.190 nan 0.000 0.452 125 T N 0.068 114.612 114.554 -0.017 0.000 2.684 125 T HA -0.176 4.174 4.350 0.000 0.000 0.267 125 T C 1.913 176.606 174.700 -0.012 0.000 1.036 125 T CA 1.827 63.917 62.100 -0.018 0.000 1.148 125 T CB -0.207 68.652 68.868 -0.015 0.000 0.863 125 T HN 0.297 nan 8.240 nan 0.000 0.436 126 V N 1.446 121.355 119.914 -0.008 0.000 2.453 126 V HA -0.074 4.047 4.120 0.000 0.000 0.247 126 V C 2.821 178.914 176.094 -0.003 0.000 1.048 126 V CA 1.434 63.732 62.300 -0.004 0.000 1.049 126 V CB -1.121 30.701 31.823 -0.002 0.000 0.672 126 V HN 0.505 nan 8.190 nan 0.000 0.457 127 A N -0.101 122.717 122.820 -0.003 0.000 1.933 127 A HA -0.151 4.169 4.320 0.000 0.000 0.218 127 A C 2.384 179.967 177.584 -0.002 0.000 1.175 127 A CA 1.994 54.031 52.037 -0.000 0.000 0.628 127 A CB -0.626 18.374 19.000 -0.000 0.000 0.814 127 A HN 0.334 nan 8.150 nan 0.000 0.444 128 V N 0.064 119.973 119.914 -0.008 0.000 2.427 128 V HA -0.254 3.866 4.120 0.000 0.000 0.248 128 V C 2.385 178.476 176.094 -0.005 0.000 1.051 128 V CA 2.241 64.536 62.300 -0.009 0.000 1.048 128 V CB -0.788 31.023 31.823 -0.020 0.000 0.666 128 V HN 0.647 nan 8.190 nan 0.000 0.456 129 E N -0.087 120.110 120.200 -0.005 0.000 2.051 129 E HA -0.274 4.076 4.350 0.000 0.000 0.192 129 E C 2.247 178.848 176.600 0.001 0.000 0.991 129 E CA 1.415 57.814 56.400 -0.002 0.000 0.799 129 E CB -0.155 29.543 29.700 -0.002 0.000 0.748 129 E HN 0.501 nan 8.360 nan 0.000 0.449 130 E N 0.865 121.067 120.200 0.003 0.000 2.153 130 E HA -0.177 4.173 4.350 0.000 0.000 0.194 130 E C 1.803 178.408 176.600 0.008 0.000 0.988 130 E CA 0.504 56.907 56.400 0.006 0.000 0.811 130 E CB -0.104 29.601 29.700 0.007 0.000 0.746 130 E HN 0.104 nan 8.360 nan 0.000 0.466 131 L N 0.623 121.850 121.223 0.007 0.000 2.056 131 L HA -0.068 4.272 4.340 0.000 0.000 0.207 131 L C 1.875 178.750 176.870 0.009 0.000 1.078 131 L CA 1.785 56.630 54.840 0.009 0.000 0.749 131 L CB -0.283 41.780 42.059 0.007 0.000 0.901 131 L HN 0.006 nan 8.230 nan 0.000 0.433 132 K N -0.844 119.559 120.400 0.006 0.000 2.057 132 K HA -0.093 4.227 4.320 0.000 0.000 0.207 132 K C 2.075 178.680 176.600 0.007 0.000 1.049 132 K CA 1.244 57.534 56.287 0.006 0.000 0.931 132 K CB -0.370 32.132 32.500 0.003 0.000 0.714 132 K HN 0.413 nan 8.250 nan 0.000 0.440 133 A N 1.332 124.156 122.820 0.007 0.000 1.940 133 A HA -0.131 4.189 4.320 0.000 0.000 0.219 133 A C 1.998 179.589 177.584 0.011 0.000 1.176 133 A CA 1.324 53.366 52.037 0.008 0.000 0.631 133 A CB -0.532 18.473 19.000 0.008 0.000 0.814 133 A HN 0.182 nan 8.150 nan 0.000 0.446 134 L N -0.617 120.614 121.223 0.013 0.000 2.446 134 L HA 0.060 4.400 4.340 0.000 0.000 0.219 134 L C 1.355 178.234 176.870 0.015 0.000 1.116 134 L CA -0.003 54.846 54.840 0.016 0.000 0.844 134 L CB -0.296 41.774 42.059 0.019 0.000 0.970 134 L HN 0.311 nan 8.230 nan 0.000 0.457 135 S N 0.305 116.013 115.700 0.013 0.000 2.552 135 S HA 0.167 4.637 4.470 0.000 0.000 0.289 135 S C -0.148 174.459 174.600 0.012 0.000 1.304 135 S CA -0.377 57.830 58.200 0.013 0.000 1.063 135 S CB 0.674 63.880 63.200 0.011 0.000 0.848 135 S HN -0.032 nan 8.310 nan 0.000 0.499 136 V N 8.142 128.063 119.914 0.012 0.000 2.435 136 V HA 0.402 4.522 4.120 0.000 0.000 0.290 136 V C -2.069 174.031 176.094 0.010 0.000 1.030 136 V CA -1.882 60.425 62.300 0.011 0.000 0.881 136 V CB 1.486 33.317 31.823 0.013 0.000 0.983 136 V HN 0.769 nan 8.190 nan 0.000 0.445 137 P HA 0.142 nan 4.420 nan 0.000 0.270 137 P C -0.604 176.700 177.300 0.006 0.000 1.223 137 P CA -0.208 62.896 63.100 0.007 0.000 0.785 137 P CB 0.458 32.162 31.700 0.006 0.000 0.923 138 C N 2.313 121.615 119.300 0.005 0.000 3.445 138 C HA 0.399 4.859 4.460 0.000 0.000 0.213 138 C C 1.251 176.242 174.990 0.002 0.000 1.319 138 C CA 0.107 59.127 59.018 0.004 0.000 1.402 138 C CB -1.535 26.207 27.740 0.004 0.000 1.819 138 C HN 0.530 nan 8.230 nan 0.000 0.491 139 S N 1.142 116.844 115.700 0.002 0.000 2.517 139 S HA 0.072 4.542 4.470 0.000 0.000 0.228 139 S C 0.563 175.164 174.600 0.001 0.000 1.060 139 S CA 0.288 58.489 58.200 0.001 0.000 0.937 139 S CB -0.141 63.060 63.200 0.002 0.000 0.840 139 S HN 0.943 nan 8.310 nan 0.000 0.546 140 D N 1.921 122.322 120.400 0.002 0.000 2.357 140 D HA 0.062 4.702 4.640 0.000 0.000 0.242 140 D C 0.997 177.298 176.300 0.002 0.000 1.153 140 D CA 0.431 54.432 54.000 0.002 0.000 0.918 140 D CB 0.980 41.781 40.800 0.002 0.000 1.181 140 D HN 0.275 nan 8.370 nan 0.000 0.435 141 S N 0.946 116.647 115.700 0.001 0.000 2.419 141 S HA -0.258 4.212 4.470 0.000 0.000 0.235 141 S C 1.680 176.281 174.600 0.002 0.000 1.019 141 S CA 1.019 59.219 58.200 0.001 0.000 0.982 141 S CB -0.324 62.877 63.200 0.001 0.000 0.789 141 S HN 0.646 nan 8.310 nan 0.000 0.490 142 K N 1.726 122.127 120.400 0.002 0.000 2.025 142 K HA 0.008 4.328 4.320 0.000 0.000 0.207 142 K C 2.394 178.996 176.600 0.003 0.000 1.049 142 K CA 1.126 57.414 56.287 0.002 0.000 0.933 142 K CB -0.677 31.825 32.500 0.003 0.000 0.714 142 K HN 0.410 nan 8.250 nan 0.000 0.438 143 A N 1.703 124.525 122.820 0.003 0.000 1.865 143 A HA -0.163 4.157 4.320 0.000 0.000 0.217 143 A C 2.123 179.709 177.584 0.004 0.000 1.191 143 A CA 1.716 53.755 52.037 0.004 0.000 0.623 143 A CB -0.730 18.273 19.000 0.004 0.000 0.826 143 A HN 0.380 nan 8.150 nan 0.000 0.444 144 I N -0.225 120.347 120.570 0.003 0.000 2.248 144 I HA -0.340 3.830 4.170 0.000 0.000 0.248 144 I C 2.933 179.052 176.117 0.003 0.000 1.107 144 I CA 1.168 62.469 61.300 0.003 0.000 1.373 144 I CB -0.401 37.600 38.000 0.001 0.000 1.055 144 I HN 0.397 nan 8.210 nan 0.000 0.418 145 A N 0.174 122.996 122.820 0.003 0.000 1.873 145 A HA -0.231 4.089 4.320 0.000 0.000 0.215 145 A C 2.261 179.847 177.584 0.003 0.000 1.186 145 A CA 1.405 53.444 52.037 0.003 0.000 0.616 145 A CB -0.583 18.418 19.000 0.002 0.000 0.823 145 A HN 0.429 nan 8.150 nan 0.000 0.442 146 Q N -0.436 119.366 119.800 0.003 0.000 2.002 146 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 146 Q C 2.187 178.189 176.000 0.004 0.000 0.988 146 Q CA 1.981 57.786 55.803 0.003 0.000 0.843 146 Q CB -0.484 28.256 28.738 0.003 0.000 0.908 146 Q HN 0.457 nan 8.270 nan 0.000 0.420 147 V N 0.562 120.480 119.914 0.006 0.000 2.282 147 V HA -0.284 3.836 4.120 0.000 0.000 0.249 147 V C 2.235 178.335 176.094 0.009 0.000 1.057 147 V CA 2.095 64.399 62.300 0.008 0.000 1.032 147 V CB -1.335 30.493 31.823 0.009 0.000 0.645 147 V HN 0.616 nan 8.190 nan 0.000 0.447 148 G N -0.865 107.940 108.800 0.009 0.000 2.442 148 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 148 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 148 G C 1.677 176.582 174.900 0.008 0.000 1.141 148 G CA 1.559 46.665 45.100 0.010 0.000 0.763 148 G HN 0.487 nan 8.290 nan 0.000 0.554 149 T N 1.336 115.893 114.554 0.005 0.000 2.708 149 T HA -0.038 4.312 4.350 0.000 0.000 0.266 149 T C 2.391 177.092 174.700 0.001 0.000 1.037 149 T CA 0.987 63.088 62.100 0.002 0.000 1.146 149 T CB -0.169 68.700 68.868 0.001 0.000 0.865 149 T HN 0.246 nan 8.240 nan 0.000 0.435 150 I N 1.304 121.875 120.570 0.001 0.000 2.286 150 I HA -0.157 4.013 4.170 0.000 0.000 0.248 150 I C 2.428 178.546 176.117 0.001 0.000 1.115 150 I CA 1.030 62.329 61.300 -0.001 0.000 1.392 150 I CB -0.342 37.658 38.000 -0.000 0.000 1.065 150 I HN 0.184 nan 8.210 nan 0.000 0.418 151 S N 0.559 116.263 115.700 0.006 0.000 2.515 151 S HA 0.070 4.540 4.470 0.000 0.000 0.231 151 S C 1.607 176.211 174.600 0.006 0.000 0.987 151 S CA 0.849 59.054 58.200 0.009 0.000 0.936 151 S CB -0.018 63.194 63.200 0.019 0.000 0.766 151 S HN 0.502 nan 8.310 nan 0.000 0.528 152 A N 1.432 124.255 122.820 0.004 0.000 2.507 152 A HA 0.449 4.769 4.320 0.000 0.000 0.270 152 A C 0.643 178.226 177.584 -0.002 0.000 1.318 152 A CA -0.326 51.712 52.037 0.002 0.000 0.924 152 A CB -0.554 18.448 19.000 0.004 0.000 1.061 152 A HN 0.378 nan 8.150 nan 0.000 0.516 153 N N -0.496 118.202 118.700 -0.004 0.000 2.783 153 N HA -0.218 4.522 4.740 0.000 0.000 0.247 153 N C 0.188 175.693 175.510 -0.007 0.000 1.089 153 N CA 1.113 54.158 53.050 -0.007 0.000 0.690 153 N CB -1.932 36.551 38.487 -0.008 0.000 0.991 153 N HN 0.516 nan 8.380 nan 0.000 0.552 154 S N -1.617 114.080 115.700 -0.006 0.000 3.482 154 S HA -0.221 4.249 4.470 0.000 0.000 0.294 154 S C -0.373 174.224 174.600 -0.004 0.000 1.244 154 S CA 0.754 58.950 58.200 -0.006 0.000 0.911 154 S CB -1.084 62.111 63.200 -0.008 0.000 1.070 154 S HN 0.725 nan 8.310 nan 0.000 0.614 155 D N 1.597 121.996 120.400 -0.003 0.000 2.483 155 D HA 0.216 4.856 4.640 0.000 0.000 0.220 155 D C 1.141 177.441 176.300 -0.000 0.000 1.173 155 D CA -0.204 53.795 54.000 -0.002 0.000 0.964 155 D CB 0.290 41.089 40.800 -0.001 0.000 1.046 155 D HN 0.496 nan 8.370 nan 0.000 0.517 156 E N 0.879 121.079 120.200 -0.001 0.000 2.273 156 E HA -0.168 4.182 4.350 0.000 0.000 0.198 156 E C 1.354 177.954 176.600 0.001 0.000 1.002 156 E CA 1.043 57.443 56.400 -0.000 0.000 0.828 156 E CB 0.291 29.990 29.700 -0.000 0.000 0.747 156 E HN 0.455 nan 8.360 nan 0.000 0.491 157 T N 0.666 115.220 114.554 0.000 0.000 2.643 157 T HA -0.131 4.219 4.350 0.000 0.000 0.264 157 T C 2.086 176.787 174.700 0.002 0.000 1.045 157 T CA 1.261 63.361 62.100 0.001 0.000 1.155 157 T CB -0.229 68.639 68.868 0.000 0.000 0.863 157 T HN 0.011 nan 8.240 nan 0.000 0.420 158 V N 1.445 121.360 119.914 0.002 0.000 2.568 158 V HA -0.104 4.016 4.120 0.000 0.000 0.253 158 V C 2.747 178.844 176.094 0.004 0.000 1.072 158 V CA 1.778 64.080 62.300 0.004 0.000 1.084 158 V CB -1.351 30.475 31.823 0.005 0.000 0.676 158 V HN 0.616 nan 8.190 nan 0.000 0.469 159 G N -0.237 108.566 108.800 0.003 0.000 2.404 159 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 159 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 159 G C 1.619 176.521 174.900 0.003 0.000 1.174 159 G CA 0.964 46.066 45.100 0.004 0.000 0.780 159 G HN 0.501 nan 8.290 nan 0.000 0.537 160 K N 0.024 120.425 120.400 0.002 0.000 2.026 160 K HA 0.043 4.363 4.320 0.000 0.000 0.208 160 K C 2.529 179.130 176.600 0.002 0.000 1.048 160 K CA 0.814 57.102 56.287 0.002 0.000 0.929 160 K CB -0.325 32.176 32.500 0.001 0.000 0.713 160 K HN 0.305 nan 8.250 nan 0.000 0.439 161 L N 1.029 122.253 121.223 0.002 0.000 1.978 161 L HA -0.273 4.067 4.340 0.000 0.000 0.218 161 L C 2.495 179.367 176.870 0.002 0.000 1.075 161 L CA 1.695 56.537 54.840 0.002 0.000 0.767 161 L CB -0.462 41.599 42.059 0.003 0.000 0.890 161 L HN 0.293 nan 8.230 nan 0.000 0.434 162 I N -0.585 119.987 120.570 0.003 0.000 2.264 162 I HA -0.300 3.870 4.170 0.000 0.000 0.248 162 I C 2.757 178.875 176.117 0.001 0.000 1.111 162 I CA 1.154 62.456 61.300 0.003 0.000 1.382 162 I CB -0.531 37.472 38.000 0.005 0.000 1.060 162 I HN 0.251 nan 8.210 nan 0.000 0.418 163 A N 0.677 123.498 122.820 0.001 0.000 1.902 163 A HA -0.213 4.107 4.320 0.000 0.000 0.217 163 A C 2.225 179.809 177.584 0.000 0.000 1.181 163 A CA 1.680 53.718 52.037 0.001 0.000 0.623 163 A CB -0.539 18.461 19.000 0.001 0.000 0.818 163 A HN 0.464 nan 8.150 nan 0.000 0.443 164 E N -0.158 120.042 120.200 0.000 0.000 2.072 164 E HA -0.074 4.276 4.350 0.000 0.000 0.191 164 E C 2.339 178.939 176.600 -0.000 0.000 0.985 164 E CA 0.858 57.258 56.400 0.000 0.000 0.801 164 E CB -0.323 29.377 29.700 0.000 0.000 0.750 164 E HN 0.601 nan 8.360 nan 0.000 0.452 165 A N 1.442 124.262 122.820 -0.000 0.000 1.908 165 A HA -0.192 4.128 4.320 0.000 0.000 0.218 165 A C 2.173 179.756 177.584 -0.002 0.000 1.181 165 A CA 1.511 53.547 52.037 -0.001 0.000 0.627 165 A CB -0.482 18.518 19.000 -0.001 0.000 0.818 165 A HN 0.148 nan 8.150 nan 0.000 0.445 166 M N -1.173 118.426 119.600 -0.003 0.000 2.476 166 M HA -0.087 4.393 4.480 0.000 0.000 0.262 166 M C 1.587 177.886 176.300 -0.003 0.000 1.079 166 M CA 1.502 56.800 55.300 -0.004 0.000 1.104 166 M CB -0.351 32.247 32.600 -0.005 0.000 1.409 166 M HN 0.476 nan 8.290 nan 0.000 0.467 167 D N 0.505 120.904 120.400 -0.002 0.000 2.234 167 D HA -0.092 4.548 4.640 0.000 0.000 0.205 167 D C 2.000 178.299 176.300 -0.001 0.000 0.962 167 D CA 0.979 54.978 54.000 -0.001 0.000 0.855 167 D CB 0.396 41.196 40.800 -0.001 0.000 0.951 167 D HN 0.001 nan 8.370 nan 0.000 0.500 168 K N -0.034 120.365 120.400 -0.001 0.000 1.991 168 K HA 0.002 4.322 4.320 0.000 0.000 0.208 168 K C 2.015 178.614 176.600 -0.001 0.000 1.038 168 K CA 1.292 57.578 56.287 -0.001 0.000 0.943 168 K CB -0.769 31.731 32.500 -0.001 0.000 0.736 168 K HN 0.225 nan 8.250 nan 0.000 0.440 169 V N -1.735 118.178 119.914 -0.001 0.000 3.633 169 V HA 0.340 4.460 4.120 0.000 0.000 0.283 169 V C 0.562 176.655 176.094 -0.002 0.000 1.305 169 V CA 0.196 62.495 62.300 -0.001 0.000 1.153 169 V CB -0.802 31.020 31.823 -0.001 0.000 0.950 169 V HN 0.433 nan 8.190 nan 0.000 0.432 170 G N 2.027 110.826 108.800 -0.003 0.000 2.722 170 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 170 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 170 G C 0.178 175.075 174.900 -0.005 0.000 1.282 170 G CA -0.091 45.007 45.100 -0.003 0.000 0.817 170 G HN 0.747 nan 8.290 nan 0.000 0.605 171 K N 0.039 120.436 120.400 -0.006 0.000 2.442 171 K HA -0.030 4.290 4.320 0.000 0.000 0.198 171 K C 1.035 177.628 176.600 -0.012 0.000 1.044 171 K CA 1.705 57.987 56.287 -0.009 0.000 0.948 171 K CB 0.261 32.757 32.500 -0.008 0.000 0.762 171 K HN 0.458 nan 8.250 nan 0.000 0.472 172 E N 1.100 121.294 120.200 -0.010 0.000 2.498 172 E HA 0.087 4.437 4.350 0.000 0.000 0.203 172 E C 0.861 177.455 176.600 -0.010 0.000 1.013 172 E CA 0.119 56.513 56.400 -0.011 0.000 0.927 172 E CB 0.775 30.470 29.700 -0.007 0.000 1.012 172 E HN 0.418 nan 8.360 nan 0.000 0.482 173 G N 1.020 109.815 108.800 -0.008 0.000 2.616 173 G HA2 0.286 4.246 3.960 0.000 0.000 0.268 173 G HA3 0.286 4.246 3.960 0.000 0.000 0.268 173 G C 0.172 175.066 174.900 -0.009 0.000 1.213 173 G CA -0.476 44.621 45.100 -0.006 0.000 0.926 173 G HN -0.067 nan 8.290 nan 0.000 0.523 174 V N 0.549 120.459 119.914 -0.005 0.000 2.583 174 V HA 0.390 4.510 4.120 0.000 0.000 0.287 174 V C 0.347 176.436 176.094 -0.007 0.000 1.051 174 V CA 0.197 62.492 62.300 -0.008 0.000 1.010 174 V CB 0.748 32.570 31.823 -0.002 0.000 0.988 174 V HN 0.447 nan 8.190 nan 0.000 0.478 175 I N 3.320 123.884 120.570 -0.010 0.000 2.656 175 I HA 0.539 4.709 4.170 0.000 0.000 0.292 175 I C -0.317 175.797 176.117 -0.005 0.000 1.144 175 I CA -0.203 61.093 61.300 -0.006 0.000 1.038 175 I CB 2.668 40.664 38.000 -0.007 0.000 1.244 175 I HN 0.587 nan 8.210 nan 0.000 0.420 176 T N 4.097 118.651 114.554 -0.001 0.000 2.883 176 T HA 0.664 5.014 4.350 0.000 0.000 0.296 176 T C -0.879 173.823 174.700 0.003 0.000 1.117 176 T CA -0.675 61.425 62.100 0.001 0.000 1.006 176 T CB 2.612 71.479 68.868 -0.001 0.000 1.191 176 T HN 0.461 nan 8.240 nan 0.000 0.508 177 V N -0.739 119.179 119.914 0.005 0.000 2.656 177 V HA 0.867 4.988 4.120 0.000 0.000 0.307 177 V C -1.064 175.032 176.094 0.004 0.000 1.051 177 V CA -0.793 61.510 62.300 0.006 0.000 0.893 177 V CB 1.788 33.616 31.823 0.009 0.000 0.999 177 V HN 0.940 nan 8.190 nan 0.000 0.426 178 E N 1.839 122.040 120.200 0.003 0.000 2.393 178 E HA 0.412 4.762 4.350 0.000 0.000 0.273 178 E C -1.486 175.115 176.600 0.001 0.000 0.918 178 E CA -1.039 55.362 56.400 0.001 0.000 0.773 178 E CB 1.934 31.633 29.700 -0.000 0.000 1.275 178 E HN 0.794 nan 8.360 nan 0.000 0.451 179 D N 1.078 121.479 120.400 0.000 0.000 2.449 179 D HA 0.084 4.724 4.640 0.000 0.000 0.236 179 D C 0.213 176.513 176.300 -0.001 0.000 1.149 179 D CA 0.553 54.553 54.000 -0.000 0.000 0.878 179 D CB 0.863 41.663 40.800 -0.001 0.000 1.198 179 D HN 0.493 nan 8.370 nan 0.000 0.446 180 G N -0.284 108.516 108.800 -0.001 0.000 2.562 180 G HA2 0.244 4.204 3.960 0.000 0.000 0.275 180 G HA3 0.244 4.204 3.960 0.000 0.000 0.275 180 G C 1.114 176.013 174.900 -0.001 0.000 1.196 180 G CA -0.174 44.926 45.100 -0.001 0.000 0.908 180 G HN 0.449 nan 8.290 nan 0.000 0.524 181 T N -3.021 111.532 114.554 -0.002 0.000 3.055 181 T HA 0.396 4.746 4.350 0.000 0.000 0.265 181 T C 1.105 175.804 174.700 -0.002 0.000 1.111 181 T CA 0.796 62.895 62.100 -0.002 0.000 1.118 181 T CB -0.034 68.833 68.868 -0.002 0.000 0.909 181 T HN 2.087 nan 8.240 nan 0.000 0.501 182 G N 1.500 110.299 108.800 -0.001 0.000 3.160 182 G HA2 0.351 4.311 3.960 0.000 0.000 0.573 182 G HA3 0.351 4.311 3.960 0.000 0.000 0.573 182 G C -0.837 174.063 174.900 -0.001 0.000 1.286 182 G CA -0.685 44.414 45.100 -0.001 0.000 1.151 182 G HN 0.746 nan 8.290 nan 0.000 0.555 183 L N 0.859 122.082 121.223 -0.001 0.000 0.722 183 L HA -0.157 4.183 4.340 0.000 0.000 0.359 183 L C 0.343 177.213 176.870 -0.001 0.000 1.004 183 L CA 2.170 57.009 54.840 -0.001 0.000 1.220 183 L CB -0.681 41.378 42.059 -0.001 0.000 0.106 183 L HN 1.975 nan 8.230 nan 0.000 0.138 184 Q N 1.970 121.770 119.800 -0.001 0.000 3.203 184 Q HA -0.102 4.238 4.340 0.000 0.000 0.033 184 Q C -0.621 175.378 176.000 -0.000 0.000 1.693 184 Q CA 1.054 56.857 55.803 -0.000 0.000 0.254 184 Q CB -0.139 28.599 28.738 -0.001 0.000 0.583 184 Q HN 0.660 nan 8.270 nan 0.000 0.322 185 D N 2.678 123.078 120.400 -0.000 0.000 2.329 185 D HA 0.274 4.914 4.640 0.000 0.000 0.246 185 D C -0.073 176.227 176.300 0.000 0.000 1.111 185 D CA 0.095 54.095 54.000 0.000 0.000 0.941 185 D CB 0.814 41.614 40.800 0.001 0.000 1.169 185 D HN 0.318 nan 8.370 nan 0.000 0.441 186 E N 0.104 120.304 120.200 0.000 0.000 2.272 186 E HA 0.456 4.806 4.350 0.000 0.000 0.269 186 E C -1.158 175.442 176.600 0.000 0.000 0.877 186 E CA -0.871 55.529 56.400 -0.000 0.000 0.755 186 E CB 2.421 32.121 29.700 -0.001 0.000 1.192 186 E HN 0.064 nan 8.360 nan 0.000 0.422 187 L N 4.274 125.497 121.223 0.000 0.000 2.406 187 L HA 0.422 4.762 4.340 0.000 0.000 0.270 187 L C -1.814 175.056 176.870 -0.000 0.000 0.982 187 L CA -0.296 54.544 54.840 0.000 0.000 0.843 187 L CB 1.112 43.171 42.059 0.000 0.000 1.225 187 L HN 0.503 nan 8.230 nan 0.000 0.412 188 D N 4.168 124.568 120.400 -0.000 0.000 2.857 188 D HA 0.368 5.008 4.640 0.000 0.000 0.227 188 D C -1.086 175.214 176.300 0.000 0.000 1.192 188 D CA -0.475 53.525 54.000 -0.000 0.000 0.857 188 D CB 2.256 43.056 40.800 -0.000 0.000 1.645 188 D HN 0.225 nan 8.370 nan 0.000 0.482 189 V N 1.108 121.022 119.914 0.000 0.000 2.407 189 V HA 0.411 4.531 4.120 0.000 0.000 0.278 189 V C 0.830 176.925 176.094 0.001 0.000 1.037 189 V CA -0.596 61.705 62.300 0.001 0.000 0.900 189 V CB 0.933 32.757 31.823 0.001 0.000 0.983 189 V HN 0.592 nan 8.190 nan 0.000 0.459 190 V N 1.825 121.740 119.914 0.002 0.000 3.166 190 V HA 0.681 4.802 4.120 0.000 0.000 0.317 190 V C -0.143 175.954 176.094 0.005 0.000 1.136 190 V CA -0.996 61.306 62.300 0.003 0.000 1.035 190 V CB 2.118 33.942 31.823 0.002 0.000 1.110 190 V HN 0.660 nan 8.190 nan 0.000 0.450 191 E N 1.667 121.870 120.200 0.006 0.000 2.104 191 E HA 0.575 4.925 4.350 0.000 0.000 0.278 191 E C 0.141 176.749 176.600 0.013 0.000 1.127 191 E CA 0.626 57.031 56.400 0.008 0.000 0.897 191 E CB 0.667 30.371 29.700 0.007 0.000 1.043 191 E HN 1.079 nan 8.360 nan 0.000 0.410 192 G N 1.721 110.531 108.800 0.017 0.000 2.727 192 G HA2 0.723 4.683 3.960 0.000 0.000 0.289 192 G HA3 0.723 4.683 3.960 0.000 0.000 0.289 192 G C -1.082 173.841 174.900 0.037 0.000 1.418 192 G CA -0.584 44.532 45.100 0.027 0.000 0.818 192 G HN 0.374 nan 8.290 nan 0.000 0.486 193 M N -0.214 119.422 119.600 0.059 0.000 2.603 193 M HA 0.538 5.018 4.480 0.000 0.000 0.275 193 M C -2.331 174.042 176.300 0.121 0.000 1.226 193 M CA -0.652 54.699 55.300 0.085 0.000 0.870 193 M CB 2.548 35.206 32.600 0.096 0.000 1.716 193 M HN 0.608 nan 8.290 nan 0.000 0.482 194 Q N 3.546 123.422 119.800 0.127 0.000 2.274 194 Q HA 0.564 4.904 4.340 0.000 0.000 0.268 194 Q C -2.171 173.922 176.000 0.155 0.000 1.015 194 Q CA -0.589 55.263 55.803 0.081 0.000 0.775 194 Q CB 1.817 30.554 28.738 -0.002 0.000 1.256 194 Q HN 0.585 nan 8.270 nan 0.000 0.442 195 F N 0.152 120.096 119.950 -0.010 0.000 2.579 195 F HA 0.543 5.070 4.527 0.000 0.000 0.324 195 F C -0.323 175.470 175.800 -0.012 0.000 1.058 195 F CA -1.314 56.681 58.000 -0.008 0.000 0.944 195 F CB 0.920 39.918 39.000 -0.003 0.000 1.245 195 F HN 0.264 nan 8.300 nan 0.000 0.477 196 D N 3.459 123.923 120.400 0.106 0.000 2.545 196 D HA 0.191 4.831 4.640 0.000 0.000 0.227 196 D C -0.273 176.036 176.300 0.016 0.000 1.150 196 D CA 0.296 54.298 54.000 0.004 0.000 1.046 196 D CB -0.067 40.756 40.800 0.038 0.000 1.098 196 D HN 0.319 nan 8.370 nan 0.000 0.502 197 R N 0.745 121.166 120.500 -0.131 0.000 2.523 197 R HA 0.414 4.754 4.340 0.000 0.000 0.278 197 R C 0.123 176.297 176.300 -0.210 0.000 1.150 197 R CA -0.663 55.392 56.100 -0.075 0.000 0.987 197 R CB 1.763 32.154 30.300 0.152 0.000 1.232 197 R HN 0.297 nan 8.270 nan 0.000 0.424 198 G N 1.168 109.847 108.800 -0.202 0.000 2.557 198 G HA2 0.448 4.408 3.960 0.000 0.000 0.302 198 G HA3 0.448 4.408 3.960 0.000 0.000 0.302 198 G C -0.554 174.208 174.900 -0.230 0.000 1.311 198 G CA -0.556 44.342 45.100 -0.336 0.000 1.030 198 G HN 0.432 nan 8.290 nan 0.000 0.509 199 Y N -1.171 119.133 120.300 0.008 0.000 2.702 199 Y HA 0.248 4.798 4.550 0.000 0.000 0.336 199 Y C 1.125 177.102 175.900 0.128 0.000 1.235 199 Y CA -1.019 57.116 58.100 0.059 0.000 1.492 199 Y CB 0.286 38.842 38.460 0.160 0.000 1.308 199 Y HN 0.175 nan 8.280 nan 0.000 0.589 200 L N 2.998 124.445 121.223 0.373 0.000 2.675 200 L HA 0.087 4.427 4.340 0.000 0.000 0.239 200 L C 0.080 177.206 176.870 0.426 0.000 1.151 200 L CA 0.782 55.823 54.840 0.334 0.000 0.905 200 L CB -1.133 41.083 42.059 0.262 0.000 1.057 200 L HN 0.924 nan 8.230 nan 0.000 0.435 201 S N -3.983 112.060 115.700 0.573 0.000 2.769 201 S HA 0.225 4.695 4.470 0.000 0.000 0.283 201 S C -2.971 171.680 174.600 0.084 0.000 0.936 201 S CA -1.242 57.152 58.200 0.322 0.000 0.893 201 S CB 0.760 64.080 63.200 0.200 0.000 1.125 201 S HN -0.247 nan 8.310 nan 0.000 0.464 202 P HA 0.419 nan 4.420 nan 0.000 0.321 202 P C 0.369 177.358 177.300 -0.518 0.000 1.338 202 P CA 0.572 63.280 63.100 -0.653 0.000 0.764 202 P CB -0.130 31.164 31.700 -0.676 0.000 1.641 203 Y N -4.877 115.223 120.300 -0.335 0.000 2.802 203 Y HA -0.309 4.241 4.550 0.000 0.000 0.485 203 Y C 1.888 177.636 175.900 -0.254 0.000 1.190 203 Y CA 1.522 59.436 58.100 -0.309 0.000 2.757 203 Y CB -3.090 35.124 38.460 -0.410 0.000 0.919 203 Y HN 0.106 nan 8.280 nan 0.000 0.540 204 F N 0.636 120.573 119.950 -0.021 0.000 2.307 204 F HA -0.086 4.441 4.527 0.000 0.000 0.301 204 F C 1.460 177.207 175.800 -0.089 0.000 1.076 204 F CA 0.864 58.841 58.000 -0.038 0.000 1.383 204 F CB -0.629 38.355 39.000 -0.027 0.000 1.055 204 F HN 0.004 nan 8.300 nan 0.000 0.526 205 I N 2.545 123.086 120.570 -0.050 0.000 2.680 205 I HA -0.150 4.020 4.170 0.000 0.000 0.286 205 I C 0.878 176.988 176.117 -0.012 0.000 1.144 205 I CA 0.196 61.447 61.300 -0.081 0.000 1.370 205 I CB -0.099 37.779 38.000 -0.204 0.000 1.420 205 I HN 0.188 nan 8.210 nan 0.000 0.540 206 N N 5.316 124.031 118.700 0.026 0.000 2.373 206 N HA -0.018 4.722 4.740 0.000 0.000 0.181 206 N C 0.092 175.610 175.510 0.015 0.000 1.082 206 N CA 0.294 53.360 53.050 0.027 0.000 0.885 206 N CB 0.281 38.792 38.487 0.041 0.000 0.977 206 N HN 0.445 nan 8.380 nan 0.000 0.462 207 K N 1.064 121.471 120.400 0.012 0.000 2.679 207 K HA 0.243 4.563 4.320 0.000 0.000 0.188 207 K C -2.093 174.508 176.600 0.002 0.000 1.055 207 K CA -1.746 54.546 56.287 0.009 0.000 1.006 207 K CB 1.997 34.506 32.500 0.015 0.000 1.317 207 K HN 0.027 nan 8.250 nan 0.000 0.584 208 P HA -0.174 nan 4.420 nan 0.000 0.226 208 P C 0.237 177.531 177.300 -0.009 0.000 1.146 208 P CA 1.135 64.225 63.100 -0.017 0.000 0.773 208 P CB 0.494 32.180 31.700 -0.023 0.000 0.772 209 E N -0.216 119.982 120.200 -0.004 0.000 2.110 209 E HA -0.086 4.264 4.350 0.000 0.000 0.193 209 E C 1.552 178.150 176.600 -0.002 0.000 0.988 209 E CA 1.624 58.022 56.400 -0.004 0.000 0.804 209 E CB -0.960 28.739 29.700 -0.002 0.000 0.745 209 E HN 0.261 nan 8.360 nan 0.000 0.458 210 T N -1.385 113.173 114.554 0.007 0.000 3.044 210 T HA 0.276 4.626 4.350 0.000 0.000 0.260 210 T C 1.081 175.799 174.700 0.032 0.000 1.019 210 T CA 0.251 62.360 62.100 0.016 0.000 0.921 210 T CB 0.760 69.641 68.868 0.023 0.000 1.053 210 T HN 0.323 nan 8.240 nan 0.000 0.533 211 G N 1.839 110.654 108.800 0.025 0.000 2.258 211 G HA2 -0.053 3.907 3.960 0.000 0.000 0.274 211 G HA3 -0.053 3.907 3.960 0.000 0.000 0.274 211 G C 0.165 175.128 174.900 0.105 0.000 1.021 211 G CA 0.302 45.425 45.100 0.038 0.000 0.798 211 G HN 0.911 nan 8.290 nan 0.000 0.507 212 A N -1.659 121.214 122.820 0.090 0.000 2.437 212 A HA 0.941 5.261 4.320 0.000 0.000 0.292 212 A C -0.270 177.373 177.584 0.098 0.000 1.173 212 A CA -0.223 51.900 52.037 0.145 0.000 0.785 212 A CB 1.934 20.995 19.000 0.102 0.000 1.351 212 A HN 1.153 nan 8.150 nan 0.000 0.431 213 V N 0.685 120.677 119.914 0.130 0.000 2.513 213 V HA 0.578 4.698 4.120 0.000 0.000 0.299 213 V C -0.196 175.934 176.094 0.060 0.000 1.035 213 V CA -0.403 61.953 62.300 0.093 0.000 0.889 213 V CB 1.366 33.265 31.823 0.128 0.000 0.988 213 V HN 0.916 nan 8.190 nan 0.000 0.440 214 E N 4.084 124.309 120.200 0.042 0.000 2.246 214 E HA 0.673 5.023 4.350 0.000 0.000 0.266 214 E C -1.834 174.777 176.600 0.018 0.000 0.880 214 E CA -0.588 55.827 56.400 0.024 0.000 0.762 214 E CB 1.771 31.483 29.700 0.019 0.000 1.180 214 E HN 0.629 nan 8.360 nan 0.000 0.416 215 L N 3.121 124.348 121.223 0.007 0.000 2.362 215 L HA 0.532 4.872 4.340 0.000 0.000 0.271 215 L C -0.464 176.396 176.870 -0.016 0.000 1.002 215 L CA -0.860 53.979 54.840 -0.002 0.000 0.818 215 L CB 2.114 44.172 42.059 -0.003 0.000 1.298 215 L HN 0.516 nan 8.230 nan 0.000 0.420 216 E N 1.002 121.186 120.200 -0.026 0.000 2.158 216 E HA 0.317 4.667 4.350 0.000 0.000 0.271 216 E C -0.487 176.069 176.600 -0.073 0.000 0.911 216 E CA -0.589 55.787 56.400 -0.040 0.000 0.767 216 E CB 1.712 31.394 29.700 -0.030 0.000 1.120 216 E HN 0.601 nan 8.360 nan 0.000 0.405 217 S N 1.999 117.646 115.700 -0.089 0.000 3.550 217 S HA -0.133 4.337 4.470 0.000 0.000 0.372 217 S C -2.152 172.303 174.600 -0.242 0.000 0.966 217 S CA 0.421 58.532 58.200 -0.148 0.000 1.229 217 S CB -1.409 61.706 63.200 -0.141 0.000 0.917 217 S HN 0.483 nan 8.310 nan 0.000 0.496 218 P HA 0.595 nan 4.420 nan 0.000 0.283 218 P C -0.260 176.895 177.300 -0.241 0.000 1.278 218 P CA -0.781 62.197 63.100 -0.203 0.000 0.834 218 P CB 0.627 32.290 31.700 -0.062 0.000 1.150 219 F N 0.038 119.994 119.950 0.010 0.000 2.379 219 F HA 0.410 4.937 4.527 0.000 0.000 0.332 219 F C 0.868 176.673 175.800 0.008 0.000 1.096 219 F CA -0.356 57.648 58.000 0.008 0.000 1.105 219 F CB 0.608 39.612 39.000 0.007 0.000 1.189 219 F HN 0.017 nan 8.300 nan 0.000 0.515 220 I N 4.757 125.458 120.570 0.219 0.000 2.390 220 I HA 0.201 4.371 4.170 0.000 0.000 0.283 220 I C -1.032 175.139 176.117 0.090 0.000 1.016 220 I CA -0.873 60.499 61.300 0.121 0.000 1.151 220 I CB 1.410 39.462 38.000 0.087 0.000 1.293 220 I HN 0.273 nan 8.210 nan 0.000 0.458 221 L N 8.342 129.606 121.223 0.068 0.000 2.313 221 L HA 0.354 4.694 4.340 0.000 0.000 0.282 221 L C -0.615 176.269 176.870 0.023 0.000 1.092 221 L CA 0.278 55.140 54.840 0.036 0.000 0.831 221 L CB 0.457 42.532 42.059 0.027 0.000 1.159 221 L HN 0.478 nan 8.230 nan 0.000 0.442 222 L N 6.903 128.132 121.223 0.010 0.000 2.417 222 L HA 0.540 4.880 4.340 0.000 0.000 0.258 222 L C 0.195 177.060 176.870 -0.008 0.000 1.088 222 L CA -0.389 54.448 54.840 -0.005 0.000 0.975 222 L CB 0.571 42.621 42.059 -0.015 0.000 1.341 222 L HN 0.791 nan 8.230 nan 0.000 0.431 223 A N 0.810 123.628 122.820 -0.002 0.000 2.276 223 A HA 0.260 4.580 4.320 0.000 0.000 0.300 223 A C 0.004 177.586 177.584 -0.003 0.000 1.235 223 A CA -0.426 51.610 52.037 -0.001 0.000 0.867 223 A CB 0.401 19.405 19.000 0.006 0.000 1.137 223 A HN 0.601 nan 8.150 nan 0.000 0.527 224 D N 2.410 122.806 120.400 -0.007 0.000 2.845 224 D HA 0.328 4.968 4.640 0.000 0.000 0.235 224 D C 0.092 176.393 176.300 0.002 0.000 1.158 224 D CA 0.221 54.217 54.000 -0.007 0.000 0.990 224 D CB -0.598 40.194 40.800 -0.014 0.000 1.094 224 D HN 0.648 nan 8.370 nan 0.000 0.486 225 K N -0.979 119.426 120.400 0.009 0.000 2.809 225 K HA 0.259 4.579 4.320 0.000 0.000 0.293 225 K C -1.226 175.388 176.600 0.022 0.000 1.061 225 K CA -1.163 55.133 56.287 0.015 0.000 0.837 225 K CB 0.651 33.158 32.500 0.012 0.000 1.524 225 K HN -0.187 nan 8.250 nan 0.000 0.370 226 K N 0.921 121.336 120.400 0.026 0.000 2.185 226 K HA 0.429 4.749 4.320 0.000 0.000 0.271 226 K C -0.513 176.105 176.600 0.029 0.000 1.013 226 K CA -0.484 55.822 56.287 0.031 0.000 0.943 226 K CB 0.744 33.264 32.500 0.033 0.000 0.998 226 K HN 0.375 nan 8.250 nan 0.000 0.468 227 I N 1.977 122.568 120.570 0.035 0.000 2.420 227 I HA 0.078 4.248 4.170 0.000 0.000 0.282 227 I C 0.297 176.436 176.117 0.037 0.000 1.019 227 I CA -0.094 61.226 61.300 0.033 0.000 1.130 227 I CB 1.810 39.831 38.000 0.035 0.000 1.262 227 I HN 0.637 nan 8.210 nan 0.000 0.454 228 S N 3.260 118.978 115.700 0.031 0.000 2.566 228 S HA 0.195 4.665 4.470 0.000 0.000 0.234 228 S C 0.691 175.307 174.600 0.028 0.000 1.075 228 S CA -0.017 58.202 58.200 0.031 0.000 0.926 228 S CB 0.227 63.442 63.200 0.026 0.000 0.811 228 S HN 0.580 nan 8.310 nan 0.000 0.518 229 N N 1.932 120.646 118.700 0.023 0.000 2.434 229 N HA 0.281 5.021 4.740 0.000 0.000 0.272 229 N C 0.517 176.039 175.510 0.021 0.000 1.040 229 N CA -0.087 52.975 53.050 0.019 0.000 0.956 229 N CB 1.667 40.163 38.487 0.015 0.000 1.108 229 N HN 0.178 nan 8.380 nan 0.000 0.481 230 I N 2.814 123.397 120.570 0.021 0.000 2.493 230 I HA -0.194 3.976 4.170 0.000 0.000 0.254 230 I C 1.945 178.072 176.117 0.016 0.000 1.160 230 I CA 0.917 62.230 61.300 0.022 0.000 1.445 230 I CB 0.210 38.223 38.000 0.021 0.000 1.086 230 I HN 0.422 nan 8.210 nan 0.000 0.433 231 R N 0.940 121.448 120.500 0.012 0.000 2.134 231 R HA -0.264 4.076 4.340 0.000 0.000 0.248 231 R C 2.007 178.311 176.300 0.007 0.000 1.143 231 R CA 2.350 58.455 56.100 0.008 0.000 0.957 231 R CB -0.612 29.692 30.300 0.007 0.000 0.867 231 R HN 0.563 nan 8.270 nan 0.000 0.441 232 E N -0.100 120.105 120.200 0.008 0.000 2.118 232 E HA -0.187 4.163 4.350 0.000 0.000 0.195 232 E C 2.012 178.615 176.600 0.005 0.000 0.992 232 E CA 1.157 57.560 56.400 0.006 0.000 0.804 232 E CB -0.032 29.673 29.700 0.009 0.000 0.741 232 E HN 0.279 nan 8.360 nan 0.000 0.458 233 M N 0.240 119.846 119.600 0.010 0.000 2.288 233 M HA -0.015 4.465 4.480 0.000 0.000 0.266 233 M C 2.339 178.643 176.300 0.007 0.000 1.072 233 M CA 0.897 56.204 55.300 0.011 0.000 1.132 233 M CB -0.795 31.818 32.600 0.022 0.000 1.386 233 M HN 0.139 nan 8.290 nan 0.000 0.432 234 L N 0.735 121.963 121.223 0.007 0.000 2.058 234 L HA -0.275 4.065 4.340 0.000 0.000 0.226 234 L C -0.168 176.701 176.870 -0.002 0.000 1.089 234 L CA 2.097 56.940 54.840 0.005 0.000 0.799 234 L CB -2.697 39.364 42.059 0.004 0.000 0.900 234 L HN 0.203 nan 8.230 nan 0.000 0.442 235 P HA -0.127 nan 4.420 nan 0.000 0.215 235 P C 1.864 179.149 177.300 -0.025 0.000 1.157 235 P CA 1.614 64.705 63.100 -0.015 0.000 0.868 235 P CB -0.014 31.677 31.700 -0.016 0.000 0.788 236 V N 0.388 120.286 119.914 -0.027 0.000 2.453 236 V HA -0.181 3.939 4.120 0.000 0.000 0.247 236 V C 2.900 178.972 176.094 -0.036 0.000 1.048 236 V CA 1.333 63.607 62.300 -0.044 0.000 1.049 236 V CB -1.277 30.522 31.823 -0.040 0.000 0.672 236 V HN -0.016 nan 8.190 nan 0.000 0.457 237 L N -0.145 121.072 121.223 -0.009 0.000 2.079 237 L HA -0.214 4.126 4.340 0.000 0.000 0.210 237 L C 2.578 179.452 176.870 0.007 0.000 1.081 237 L CA 1.756 56.601 54.840 0.009 0.000 0.752 237 L CB -0.600 41.471 42.059 0.020 0.000 0.896 237 L HN 0.421 nan 8.230 nan 0.000 0.433 238 E N 0.026 120.224 120.200 -0.003 0.000 2.107 238 E HA -0.136 4.214 4.350 0.000 0.000 0.191 238 E C 2.321 178.913 176.600 -0.014 0.000 0.982 238 E CA 0.927 57.326 56.400 -0.003 0.000 0.809 238 E CB -0.135 29.562 29.700 -0.005 0.000 0.756 238 E HN 0.476 nan 8.360 nan 0.000 0.459 239 A N 1.009 123.806 122.820 -0.039 0.000 1.972 239 A HA -0.119 4.201 4.320 0.000 0.000 0.219 239 A C 2.355 179.889 177.584 -0.084 0.000 1.169 239 A CA 1.032 53.026 52.037 -0.071 0.000 0.635 239 A CB -0.289 18.645 19.000 -0.111 0.000 0.810 239 A HN 0.118 nan 8.150 nan 0.000 0.446 240 V N -0.713 119.167 119.914 -0.057 0.000 3.052 240 V HA -0.025 4.096 4.120 0.000 0.000 0.254 240 V C 2.817 178.963 176.094 0.086 0.000 1.100 240 V CA 1.060 63.371 62.300 0.018 0.000 1.112 240 V CB -0.742 31.120 31.823 0.066 0.000 0.738 240 V HN 0.574 nan 8.190 nan 0.000 0.469 241 A N 0.161 123.009 122.820 0.046 0.000 1.940 241 A HA -0.154 4.166 4.320 0.000 0.000 0.219 241 A C 1.584 179.201 177.584 0.056 0.000 1.176 241 A CA 1.314 53.380 52.037 0.049 0.000 0.631 241 A CB -0.199 18.818 19.000 0.029 0.000 0.814 241 A HN 0.541 nan 8.150 nan 0.000 0.446 242 K N -2.954 117.475 120.400 0.049 0.000 2.318 242 K HA 0.467 4.787 4.320 0.000 0.000 0.243 242 K C 1.087 177.746 176.600 0.099 0.000 1.047 242 K CA 0.139 56.458 56.287 0.054 0.000 0.937 242 K CB 0.171 32.690 32.500 0.032 0.000 1.225 242 K HN 0.683 nan 8.250 nan 0.000 0.506 243 A N -0.084 122.795 122.820 0.098 0.000 3.768 243 A HA -0.221 4.099 4.320 0.000 0.000 0.270 243 A C 1.135 178.790 177.584 0.120 0.000 1.019 243 A CA 1.562 53.684 52.037 0.142 0.000 1.058 243 A CB -2.489 16.677 19.000 0.277 0.000 1.085 243 A HN 1.373 nan 8.150 nan 0.000 0.857 244 G N -1.004 107.856 108.800 0.099 0.000 2.395 244 G HA2 -0.253 3.707 3.960 0.000 0.000 0.300 244 G HA3 -0.253 3.707 3.960 0.000 0.000 0.300 244 G C -0.091 174.842 174.900 0.054 0.000 0.998 244 G CA 1.478 46.619 45.100 0.068 0.000 1.046 244 G HN 1.170 nan 8.290 nan 0.000 0.513 245 K N 0.492 120.948 120.400 0.093 0.000 2.318 245 K HA 0.520 4.840 4.320 0.000 0.000 0.249 245 K C -2.283 174.359 176.600 0.070 0.000 0.942 245 K CA -2.076 54.216 56.287 0.007 0.000 0.808 245 K CB 2.901 35.273 32.500 -0.214 0.000 1.189 245 K HN 0.067 nan 8.250 nan 0.000 0.428 246 P HA 0.120 nan 4.420 nan 0.000 0.274 246 P C -1.156 176.197 177.300 0.087 0.000 1.246 246 P CA -0.563 62.567 63.100 0.050 0.000 0.795 246 P CB 0.739 32.450 31.700 0.019 0.000 1.006 247 L N 1.962 123.242 121.223 0.095 0.000 2.362 247 L HA 0.528 4.868 4.340 0.000 0.000 0.275 247 L C -1.297 175.603 176.870 0.050 0.000 0.998 247 L CA -0.979 53.929 54.840 0.113 0.000 0.820 247 L CB 1.537 43.669 42.059 0.121 0.000 1.270 247 L HN 0.170 nan 8.230 nan 0.000 0.415 248 L N 6.204 127.458 121.223 0.052 0.000 2.298 248 L HA 0.585 4.925 4.340 0.000 0.000 0.284 248 L C -1.127 175.757 176.870 0.023 0.000 1.013 248 L CA -0.205 54.643 54.840 0.013 0.000 0.824 248 L CB 1.068 43.145 42.059 0.030 0.000 1.221 248 L HN 0.427 nan 8.230 nan 0.000 0.418 249 I N 7.272 127.836 120.570 -0.011 0.000 2.297 249 I HA 0.247 4.417 4.170 0.000 0.000 0.291 249 I C 0.058 176.189 176.117 0.023 0.000 1.033 249 I CA -0.042 61.262 61.300 0.007 0.000 1.253 249 I CB 0.815 38.813 38.000 -0.003 0.000 1.396 249 I HN 0.580 nan 8.210 nan 0.000 0.476 250 I N 6.206 126.799 120.570 0.038 0.000 2.523 250 I HA 0.386 4.556 4.170 0.000 0.000 0.281 250 I C 0.586 176.716 176.117 0.021 0.000 1.126 250 I CA -0.160 61.169 61.300 0.048 0.000 1.187 250 I CB 0.619 38.643 38.000 0.040 0.000 1.478 250 I HN 0.594 nan 8.210 nan 0.000 0.522 251 A N 3.117 125.955 122.820 0.030 0.000 2.284 251 A HA 0.395 4.715 4.320 0.000 0.000 0.317 251 A C 1.180 178.783 177.584 0.031 0.000 1.120 251 A CA -0.469 51.582 52.037 0.024 0.000 0.900 251 A CB 0.954 19.970 19.000 0.028 0.000 1.319 251 A HN 0.623 nan 8.150 nan 0.000 0.494 252 E N -0.880 119.337 120.200 0.029 0.000 2.204 252 E HA -0.120 4.230 4.350 0.000 0.000 0.195 252 E C -0.541 176.090 176.600 0.052 0.000 0.990 252 E CA 1.490 57.913 56.400 0.038 0.000 0.821 252 E CB 0.109 29.830 29.700 0.035 0.000 0.750 252 E HN 0.642 nan 8.360 nan 0.000 0.477 253 D N -2.230 118.201 120.400 0.051 0.000 2.898 253 D HA 0.026 4.666 4.640 0.000 0.000 0.254 253 D C -1.964 174.372 176.300 0.059 0.000 1.107 253 D CA -0.440 53.595 54.000 0.059 0.000 0.729 253 D CB 1.178 42.012 40.800 0.057 0.000 1.734 253 D HN -0.133 nan 8.370 nan 0.000 0.452 254 V N 3.232 123.189 119.914 0.073 0.000 2.293 254 V HA 0.394 4.514 4.120 0.000 0.000 0.275 254 V C 0.250 176.395 176.094 0.085 0.000 1.021 254 V CA -0.569 61.778 62.300 0.079 0.000 0.815 254 V CB 1.068 32.949 31.823 0.097 0.000 1.025 254 V HN 0.439 nan 8.190 nan 0.000 0.448 255 E N 2.713 122.953 120.200 0.067 0.000 2.345 255 E HA 0.357 4.707 4.350 0.000 0.000 0.259 255 E C 1.456 178.093 176.600 0.061 0.000 1.117 255 E CA 0.177 56.614 56.400 0.061 0.000 0.913 255 E CB 1.040 30.768 29.700 0.047 0.000 1.057 255 E HN 0.666 nan 8.360 nan 0.000 0.432 256 G N 1.747 110.579 108.800 0.054 0.000 2.864 256 G HA2 -0.446 3.514 3.960 0.000 0.000 0.250 256 G HA3 -0.446 3.514 3.960 0.000 0.000 0.250 256 G C 1.299 176.223 174.900 0.039 0.000 1.154 256 G CA 1.434 46.562 45.100 0.045 0.000 0.755 256 G HN 0.662 nan 8.290 nan 0.000 0.697 257 E N 1.068 121.287 120.200 0.032 0.000 2.055 257 E HA -0.250 4.100 4.350 0.000 0.000 0.209 257 E C 2.971 179.591 176.600 0.033 0.000 1.036 257 E CA 2.081 58.497 56.400 0.026 0.000 0.849 257 E CB -0.887 28.827 29.700 0.022 0.000 0.767 257 E HN 0.408 nan 8.360 nan 0.000 0.461 258 A N 0.913 123.758 122.820 0.042 0.000 1.877 258 A HA -0.177 4.143 4.320 0.000 0.000 0.216 258 A C 2.351 179.980 177.584 0.076 0.000 1.186 258 A CA 1.699 53.768 52.037 0.053 0.000 0.620 258 A CB -0.794 18.238 19.000 0.053 0.000 0.822 258 A HN 0.352 nan 8.150 nan 0.000 0.443 259 L N -0.158 121.120 121.223 0.092 0.000 2.017 259 L HA -0.082 4.258 4.340 0.000 0.000 0.208 259 L C 2.716 179.642 176.870 0.093 0.000 1.073 259 L CA 2.275 57.198 54.840 0.137 0.000 0.745 259 L CB -0.873 41.273 42.059 0.145 0.000 0.894 259 L HN 0.357 nan 8.230 nan 0.000 0.432 260 A N -1.544 121.302 122.820 0.044 0.000 1.917 260 A HA -0.254 4.066 4.320 0.000 0.000 0.219 260 A C 2.268 179.839 177.584 -0.021 0.000 1.182 260 A CA 2.535 54.567 52.037 -0.007 0.000 0.633 260 A CB -1.311 17.683 19.000 -0.009 0.000 0.819 260 A HN 0.545 nan 8.150 nan 0.000 0.448 261 T N 0.568 115.127 114.554 0.009 0.000 2.708 261 T HA -0.103 4.247 4.350 0.000 0.000 0.266 261 T C 1.819 176.532 174.700 0.023 0.000 1.037 261 T CA 1.505 63.610 62.100 0.008 0.000 1.146 261 T CB -0.449 68.432 68.868 0.022 0.000 0.865 261 T HN 0.387 nan 8.240 nan 0.000 0.435 262 L N 0.884 122.151 121.223 0.074 0.000 2.079 262 L HA -0.109 4.231 4.340 0.000 0.000 0.210 262 L C 2.652 179.580 176.870 0.097 0.000 1.081 262 L CA 0.945 55.872 54.840 0.145 0.000 0.752 262 L CB -0.811 41.412 42.059 0.274 0.000 0.896 262 L HN 0.162 nan 8.230 nan 0.000 0.433 263 V N -0.939 118.950 119.914 -0.041 0.000 2.427 263 V HA -0.199 3.921 4.120 0.000 0.000 0.248 263 V C 2.339 178.295 176.094 -0.230 0.000 1.051 263 V CA 1.299 63.435 62.300 -0.273 0.000 1.048 263 V CB -0.132 31.470 31.823 -0.368 0.000 0.666 263 V HN 0.208 nan 8.190 nan 0.000 0.456 264 V N 0.473 120.297 119.914 -0.150 0.000 2.346 264 V HA -0.195 3.925 4.120 0.000 0.000 0.244 264 V C 2.057 178.107 176.094 -0.073 0.000 1.037 264 V CA 2.162 64.385 62.300 -0.129 0.000 1.029 264 V CB -0.898 30.868 31.823 -0.095 0.000 0.663 264 V HN 0.599 nan 8.190 nan 0.000 0.454 265 N N 0.780 119.462 118.700 -0.030 0.000 2.080 265 N HA -0.168 4.572 4.740 0.000 0.000 0.189 265 N C 1.886 177.402 175.510 0.011 0.000 1.036 265 N CA 1.868 54.917 53.050 -0.002 0.000 0.846 265 N CB -0.294 38.206 38.487 0.022 0.000 1.015 265 N HN 0.624 nan 8.380 nan 0.000 0.423 266 T N -1.008 113.568 114.554 0.036 0.000 3.051 266 T HA -0.064 4.286 4.350 0.000 0.000 0.269 266 T C 1.639 176.350 174.700 0.019 0.000 1.127 266 T CA 0.657 62.794 62.100 0.062 0.000 1.107 266 T CB -0.058 68.903 68.868 0.155 0.000 0.898 266 T HN 0.052 nan 8.240 nan 0.000 0.517 267 M N 0.767 120.348 119.600 -0.033 0.000 2.447 267 M HA 0.291 4.771 4.480 0.000 0.000 0.264 267 M C 1.763 178.041 176.300 -0.035 0.000 1.095 267 M CA 0.957 56.221 55.300 -0.060 0.000 1.125 267 M CB -0.001 32.518 32.600 -0.135 0.000 1.389 267 M HN 0.066 nan 8.290 nan 0.000 0.459 268 R N -0.901 119.584 120.500 -0.024 0.000 2.466 268 R HA 0.386 4.726 4.340 0.000 0.000 0.279 268 R C 1.027 177.326 176.300 -0.001 0.000 0.976 268 R CA 0.494 56.584 56.100 -0.016 0.000 1.081 268 R CB -0.064 30.225 30.300 -0.018 0.000 1.215 268 R HN 0.519 nan 8.270 nan 0.000 0.546 269 G N 1.684 110.489 108.800 0.008 0.000 2.189 269 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 269 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 269 G C 0.383 175.296 174.900 0.022 0.000 0.975 269 G CA 0.036 45.146 45.100 0.017 0.000 0.644 269 G HN 0.367 nan 8.290 nan 0.000 0.537 270 I N 1.789 122.371 120.570 0.019 0.000 2.472 270 I HA 0.327 4.497 4.170 0.000 0.000 0.305 270 I C 0.816 176.954 176.117 0.036 0.000 1.196 270 I CA -0.087 61.227 61.300 0.023 0.000 1.613 270 I CB -0.326 37.683 38.000 0.015 0.000 1.501 270 I HN 0.155 nan 8.210 nan 0.000 0.754 271 V N 4.089 124.028 119.914 0.042 0.000 3.511 271 V HA -0.227 3.893 4.120 0.000 0.000 0.502 271 V C -0.048 176.087 176.094 0.068 0.000 0.682 271 V CA 0.221 62.554 62.300 0.055 0.000 2.051 271 V CB -0.875 30.982 31.823 0.056 0.000 2.482 271 V HN 0.714 nan 8.190 nan 0.000 0.508 272 K N 4.223 124.666 120.400 0.071 0.000 2.273 272 K HA 0.708 5.028 4.320 0.000 0.000 0.287 272 K C -0.506 176.147 176.600 0.089 0.000 1.089 272 K CA -0.214 56.123 56.287 0.083 0.000 0.909 272 K CB 1.548 34.087 32.500 0.065 0.000 1.123 272 K HN 0.555 nan 8.250 nan 0.000 0.473 273 V N 1.525 121.511 119.914 0.119 0.000 2.760 273 V HA 0.815 4.935 4.120 0.000 0.000 0.309 273 V C -0.838 175.267 176.094 0.019 0.000 1.077 273 V CA -1.100 61.247 62.300 0.079 0.000 0.910 273 V CB 2.022 33.899 31.823 0.091 0.000 1.008 273 V HN 0.755 nan 8.190 nan 0.000 0.424 274 A N 3.009 125.701 122.820 -0.214 0.000 2.414 274 A HA 1.015 5.335 4.320 0.000 0.000 0.306 274 A C -0.481 176.757 177.584 -0.577 0.000 1.054 274 A CA -0.265 51.322 52.037 -0.749 0.000 0.724 274 A CB 1.885 20.622 19.000 -0.438 0.000 1.267 274 A HN 1.540 nan 8.150 nan 0.000 0.418 275 A N 0.880 123.220 122.820 -0.799 0.000 2.365 275 A HA 0.851 5.171 4.320 0.000 0.000 0.318 275 A C -0.425 177.077 177.584 -0.136 0.000 1.091 275 A CA -0.128 51.741 52.037 -0.281 0.000 0.763 275 A CB 1.324 20.258 19.000 -0.111 0.000 1.248 275 A HN 2.302 nan 8.150 nan 0.000 0.442 276 V N -0.666 119.241 119.914 -0.012 0.000 2.971 276 V HA 0.602 4.722 4.120 0.000 0.000 0.309 276 V C -0.553 175.607 176.094 0.110 0.000 1.130 276 V CA -1.222 61.112 62.300 0.058 0.000 0.964 276 V CB 1.434 33.295 31.823 0.064 0.000 1.029 276 V HN 0.889 nan 8.190 nan 0.000 0.427 277 K N 2.075 122.547 120.400 0.118 0.000 2.276 277 K HA 0.638 4.958 4.320 0.000 0.000 0.259 277 K C 0.441 177.137 176.600 0.161 0.000 1.001 277 K CA 0.347 56.704 56.287 0.118 0.000 0.927 277 K CB 1.015 33.576 32.500 0.101 0.000 0.969 277 K HN 1.137 nan 8.250 nan 0.000 0.490 278 A N 3.559 126.430 122.820 0.085 0.000 2.388 278 A HA 0.258 4.578 4.320 0.000 0.000 0.257 278 A C -2.072 175.529 177.584 0.029 0.000 1.095 278 A CA -1.346 50.693 52.037 0.002 0.000 0.791 278 A CB -0.252 18.728 19.000 -0.033 0.000 1.029 278 A HN 0.467 nan 8.150 nan 0.000 0.489 279 P HA 0.314 nan 4.420 nan 0.000 0.269 279 P C 0.727 178.058 177.300 0.051 0.000 1.209 279 P CA 1.503 64.625 63.100 0.036 0.000 0.776 279 P CB 0.454 32.088 31.700 -0.110 0.000 0.876 280 G N 2.007 110.888 108.800 0.134 0.000 2.752 280 G HA2 -0.050 3.910 3.960 0.000 0.000 0.234 280 G HA3 -0.050 3.910 3.960 0.000 0.000 0.234 280 G C -0.773 174.303 174.900 0.294 0.000 1.367 280 G CA 0.089 45.311 45.100 0.203 0.000 0.879 280 G HN 0.775 nan 8.290 nan 0.000 0.563 281 F N -2.627 117.335 119.950 0.021 0.000 2.711 281 F HA 0.818 5.345 4.527 0.000 0.000 0.313 281 F C 0.961 176.774 175.800 0.022 0.000 1.141 281 F CA 0.251 58.264 58.000 0.022 0.000 0.941 281 F CB 0.908 39.926 39.000 0.030 0.000 1.349 281 F HN 2.499 nan 8.300 nan 0.000 0.464 282 G N 1.350 110.081 108.800 -0.116 0.000 2.550 282 G HA2 -0.284 3.676 3.960 0.000 0.000 0.277 282 G HA3 -0.284 3.676 3.960 0.000 0.000 0.277 282 G C 0.306 175.103 174.900 -0.171 0.000 1.190 282 G CA 0.596 45.569 45.100 -0.212 0.000 0.971 282 G HN 0.864 nan 8.290 nan 0.000 0.559 283 D N 1.118 121.403 120.400 -0.192 0.000 2.077 283 D HA -0.091 4.549 4.640 0.000 0.000 0.196 283 D C 2.532 178.754 176.300 -0.129 0.000 0.986 283 D CA 1.684 55.609 54.000 -0.126 0.000 0.829 283 D CB -0.388 40.350 40.800 -0.104 0.000 0.983 283 D HN 0.723 nan 8.370 nan 0.000 0.453 284 R N 1.534 121.934 120.500 -0.167 0.000 2.185 284 R HA -0.169 4.171 4.340 0.000 0.000 0.247 284 R C 2.208 178.442 176.300 -0.111 0.000 1.159 284 R CA 1.334 57.352 56.100 -0.138 0.000 0.988 284 R CB -0.525 29.680 30.300 -0.158 0.000 0.871 284 R HN 0.113 nan 8.270 nan 0.000 0.458 285 R N 1.575 122.009 120.500 -0.111 0.000 2.094 285 R HA -0.169 4.171 4.340 0.000 0.000 0.239 285 R C 1.770 178.029 176.300 -0.068 0.000 1.137 285 R CA 2.288 58.349 56.100 -0.066 0.000 0.943 285 R CB -0.136 30.147 30.300 -0.029 0.000 0.850 285 R HN 0.335 nan 8.270 nan 0.000 0.433 286 K N -0.007 120.355 120.400 -0.063 0.000 2.063 286 K HA -0.116 4.204 4.320 0.000 0.000 0.208 286 K C 2.190 178.753 176.600 -0.062 0.000 1.048 286 K CA 1.509 57.763 56.287 -0.055 0.000 0.928 286 K CB -0.237 32.236 32.500 -0.045 0.000 0.713 286 K HN 0.283 nan 8.250 nan 0.000 0.442 287 A N 1.370 124.150 122.820 -0.067 0.000 1.902 287 A HA -0.172 4.148 4.320 0.000 0.000 0.217 287 A C 2.157 179.697 177.584 -0.074 0.000 1.181 287 A CA 1.631 53.629 52.037 -0.065 0.000 0.623 287 A CB -0.477 18.483 19.000 -0.067 0.000 0.818 287 A HN 0.198 nan 8.150 nan 0.000 0.443 288 M N -1.076 118.471 119.600 -0.088 0.000 2.156 288 M HA 0.010 4.491 4.480 0.000 0.000 0.264 288 M C 2.202 178.419 176.300 -0.138 0.000 1.067 288 M CA 1.107 56.341 55.300 -0.110 0.000 1.131 288 M CB -0.347 32.181 32.600 -0.119 0.000 1.368 288 M HN 0.441 nan 8.290 nan 0.000 0.416 289 L N 0.318 121.463 121.223 -0.129 0.000 2.187 289 L HA -0.264 4.076 4.340 0.000 0.000 0.213 289 L C 2.536 179.346 176.870 -0.099 0.000 1.100 289 L CA 1.345 56.105 54.840 -0.133 0.000 0.765 289 L CB -0.186 41.816 42.059 -0.095 0.000 0.904 289 L HN 0.342 nan 8.230 nan 0.000 0.437 290 Q N -0.010 119.743 119.800 -0.078 0.000 2.096 290 Q HA -0.197 4.143 4.340 0.000 0.000 0.197 290 Q C 1.720 177.686 176.000 -0.057 0.000 0.964 290 Q CA 1.751 57.519 55.803 -0.057 0.000 0.838 290 Q CB -0.126 28.583 28.738 -0.047 0.000 0.906 290 Q HN 0.437 nan 8.270 nan 0.000 0.444 291 D N -0.006 120.354 120.400 -0.067 0.000 2.158 291 D HA -0.169 4.471 4.640 0.000 0.000 0.197 291 D C 1.807 178.074 176.300 -0.055 0.000 0.995 291 D CA 1.346 55.312 54.000 -0.057 0.000 0.846 291 D CB -0.035 40.727 40.800 -0.063 0.000 0.941 291 D HN 0.397 nan 8.370 nan 0.000 0.456 292 I N 1.152 121.672 120.570 -0.084 0.000 2.315 292 I HA -0.205 3.965 4.170 0.000 0.000 0.248 292 I C 2.608 178.704 176.117 -0.035 0.000 1.117 292 I CA 0.724 61.980 61.300 -0.073 0.000 1.404 292 I CB -0.226 37.693 38.000 -0.135 0.000 1.071 292 I HN -0.092 nan 8.210 nan 0.000 0.419 293 A N 0.706 123.504 122.820 -0.038 0.000 1.877 293 A HA -0.200 4.120 4.320 0.000 0.000 0.216 293 A C 2.385 179.963 177.584 -0.009 0.000 1.186 293 A CA 2.462 54.489 52.037 -0.018 0.000 0.620 293 A CB -1.146 17.841 19.000 -0.022 0.000 0.822 293 A HN 0.365 nan 8.150 nan 0.000 0.443 294 T N 0.281 114.826 114.554 -0.016 0.000 2.803 294 T HA -0.104 4.246 4.350 0.000 0.000 0.269 294 T C 1.776 176.474 174.700 -0.004 0.000 1.052 294 T CA 1.282 63.376 62.100 -0.010 0.000 1.136 294 T CB -0.212 68.647 68.868 -0.015 0.000 0.864 294 T HN 0.283 nan 8.240 nan 0.000 0.467 295 L N 1.788 123.009 121.223 -0.004 0.000 2.095 295 L HA 0.019 4.359 4.340 0.000 0.000 0.204 295 L C 2.384 179.262 176.870 0.012 0.000 1.080 295 L CA 2.087 56.930 54.840 0.004 0.000 0.759 295 L CB -1.273 40.789 42.059 0.007 0.000 0.914 295 L HN 0.407 nan 8.230 nan 0.000 0.439 296 T N -3.716 110.847 114.554 0.016 0.000 3.107 296 T HA 0.219 4.569 4.350 0.000 0.000 0.249 296 T C 1.273 175.992 174.700 0.031 0.000 1.096 296 T CA 0.391 62.506 62.100 0.026 0.000 1.012 296 T CB -0.169 68.720 68.868 0.036 0.000 0.977 296 T HN 0.535 nan 8.240 nan 0.000 0.527 297 G N 0.561 109.375 108.800 0.022 0.000 2.221 297 G HA2 -0.010 3.950 3.960 0.000 0.000 0.265 297 G HA3 -0.010 3.950 3.960 0.000 0.000 0.265 297 G C 0.363 175.281 174.900 0.030 0.000 1.041 297 G CA -0.128 44.986 45.100 0.024 0.000 0.807 297 G HN 1.022 nan 8.290 nan 0.000 0.502 298 G N -1.718 107.096 108.800 0.024 0.000 2.642 298 G HA2 0.765 4.725 3.960 0.000 0.000 0.291 298 G HA3 0.765 4.725 3.960 0.000 0.000 0.291 298 G C -0.421 174.484 174.900 0.007 0.000 1.345 298 G CA 0.193 45.307 45.100 0.024 0.000 1.043 298 G HN 0.703 nan 8.290 nan 0.000 0.528 299 T N 0.297 114.852 114.554 0.002 0.000 2.890 299 T HA 0.373 4.723 4.350 0.000 0.000 0.295 299 T C -0.105 174.589 174.700 -0.010 0.000 0.993 299 T CA -0.283 61.813 62.100 -0.006 0.000 0.979 299 T CB 1.526 70.389 68.868 -0.008 0.000 0.967 299 T HN 0.373 nan 8.240 nan 0.000 0.441 300 V N 4.842 124.747 119.914 -0.015 0.000 2.540 300 V HA 0.130 4.250 4.120 0.000 0.000 0.297 300 V C 0.527 176.612 176.094 -0.015 0.000 1.024 300 V CA 0.144 62.433 62.300 -0.018 0.000 1.105 300 V CB -0.036 31.773 31.823 -0.024 0.000 0.938 300 V HN 0.779 nan 8.190 nan 0.000 0.482 301 I N 5.548 126.110 120.570 -0.012 0.000 2.316 301 I HA 0.225 4.396 4.170 0.000 0.000 0.286 301 I C 0.493 176.605 176.117 -0.009 0.000 1.107 301 I CA 0.112 61.405 61.300 -0.010 0.000 1.219 301 I CB 0.515 38.509 38.000 -0.009 0.000 1.455 301 I HN 0.729 nan 8.210 nan 0.000 0.498 302 S N 2.642 118.337 115.700 -0.010 0.000 2.525 302 S HA 0.373 4.843 4.470 0.000 0.000 0.290 302 S C 0.630 175.226 174.600 -0.006 0.000 1.152 302 S CA -0.811 57.384 58.200 -0.008 0.000 1.072 302 S CB 2.033 65.227 63.200 -0.011 0.000 1.027 302 S HN 0.533 nan 8.310 nan 0.000 0.500 303 E N 1.162 121.360 120.200 -0.003 0.000 2.347 303 E HA -0.101 4.249 4.350 0.000 0.000 0.196 303 E C 1.296 177.894 176.600 -0.003 0.000 1.008 303 E CA 0.638 57.036 56.400 -0.002 0.000 0.852 303 E CB -0.044 29.657 29.700 0.001 0.000 0.783 303 E HN 0.784 nan 8.360 nan 0.000 0.505 304 E N 0.560 120.757 120.200 -0.004 0.000 2.153 304 E HA -0.144 4.206 4.350 0.000 0.000 0.194 304 E C 1.369 177.965 176.600 -0.006 0.000 0.988 304 E CA 0.781 57.178 56.400 -0.005 0.000 0.811 304 E CB 0.032 29.727 29.700 -0.007 0.000 0.746 304 E HN 0.333 nan 8.360 nan 0.000 0.466 305 I N 0.087 120.653 120.570 -0.007 0.000 3.891 305 I HA 0.159 4.329 4.170 0.000 0.000 0.331 305 I C 0.776 176.889 176.117 -0.006 0.000 1.406 305 I CA -0.141 61.155 61.300 -0.007 0.000 1.139 305 I CB 0.202 38.197 38.000 -0.009 0.000 1.056 305 I HN 0.065 nan 8.210 nan 0.000 0.399 306 G N 2.121 110.919 108.800 -0.005 0.000 2.323 306 G HA2 -0.285 3.675 3.960 0.000 0.000 0.292 306 G HA3 -0.285 3.675 3.960 0.000 0.000 0.292 306 G C 0.064 174.961 174.900 -0.005 0.000 1.040 306 G CA 0.123 45.221 45.100 -0.004 0.000 0.942 306 G HN 0.373 nan 8.290 nan 0.000 0.506 307 M N -0.259 119.338 119.600 -0.006 0.000 2.363 307 M HA 0.512 4.992 4.480 0.000 0.000 0.343 307 M C 0.280 176.577 176.300 -0.006 0.000 1.165 307 M CA -0.277 55.019 55.300 -0.007 0.000 1.046 307 M CB 1.545 34.140 32.600 -0.008 0.000 1.648 307 M HN 0.236 nan 8.290 nan 0.000 0.452 308 E N 1.793 121.989 120.200 -0.007 0.000 2.227 308 E HA 0.322 4.672 4.350 0.000 0.000 0.268 308 E C 0.166 176.761 176.600 -0.008 0.000 0.907 308 E CA -0.528 55.868 56.400 -0.006 0.000 0.786 308 E CB 2.277 31.974 29.700 -0.005 0.000 1.191 308 E HN 0.663 nan 8.360 nan 0.000 0.411 309 L N 1.527 122.747 121.223 -0.006 0.000 2.275 309 L HA -0.149 4.191 4.340 0.000 0.000 0.215 309 L C 1.574 178.437 176.870 -0.011 0.000 1.119 309 L CA 1.002 55.838 54.840 -0.008 0.000 0.790 309 L CB -0.220 41.838 42.059 -0.002 0.000 0.919 309 L HN 0.525 nan 8.230 nan 0.000 0.443 310 E N 0.615 120.810 120.200 -0.009 0.000 2.106 310 E HA -0.125 4.225 4.350 0.000 0.000 0.192 310 E C 0.887 177.477 176.600 -0.015 0.000 0.984 310 E CA 0.988 57.382 56.400 -0.011 0.000 0.806 310 E CB -0.011 29.684 29.700 -0.007 0.000 0.750 310 E HN 0.301 nan 8.360 nan 0.000 0.458 311 K N 0.536 120.927 120.400 -0.015 0.000 3.141 311 K HA 0.450 4.770 4.320 0.000 0.000 0.248 311 K C -0.812 175.774 176.600 -0.023 0.000 1.282 311 K CA -0.225 56.052 56.287 -0.018 0.000 1.251 311 K CB 0.860 33.351 32.500 -0.014 0.000 1.533 311 K HN -0.032 nan 8.250 nan 0.000 0.409 312 A N 1.168 123.970 122.820 -0.029 0.000 2.353 312 A HA 0.421 4.741 4.320 0.000 0.000 0.299 312 A C 0.028 177.578 177.584 -0.057 0.000 1.089 312 A CA -0.683 51.331 52.037 -0.038 0.000 0.736 312 A CB 0.815 19.794 19.000 -0.035 0.000 1.195 312 A HN 0.293 nan 8.150 nan 0.000 0.447 313 T N -0.053 114.462 114.554 -0.066 0.000 2.936 313 T HA 0.523 4.873 4.350 0.000 0.000 0.282 313 T C 1.076 175.691 174.700 -0.141 0.000 1.003 313 T CA -0.758 61.287 62.100 -0.092 0.000 1.005 313 T CB 0.552 69.377 68.868 -0.071 0.000 1.097 313 T HN 0.389 nan 8.240 nan 0.000 0.532 314 L N -0.005 121.092 121.223 -0.210 0.000 2.551 314 L HA -0.045 4.295 4.340 0.000 0.000 0.230 314 L C 2.688 179.424 176.870 -0.224 0.000 1.163 314 L CA 1.323 55.941 54.840 -0.370 0.000 0.826 314 L CB -0.586 41.186 42.059 -0.478 0.000 0.943 314 L HN 0.861 nan 8.230 nan 0.000 0.452 315 E N 0.080 120.212 120.200 -0.114 0.000 2.230 315 E HA -0.159 4.191 4.350 0.000 0.000 0.192 315 E C 1.309 177.891 176.600 -0.031 0.000 0.987 315 E CA 0.608 56.979 56.400 -0.048 0.000 0.841 315 E CB 0.296 29.977 29.700 -0.032 0.000 0.783 315 E HN 0.476 nan 8.360 nan 0.000 0.481 316 D N 0.279 120.651 120.400 -0.047 0.000 2.194 316 D HA -0.051 4.589 4.640 0.000 0.000 0.204 316 D C 0.324 176.616 176.300 -0.013 0.000 0.964 316 D CA 0.285 54.268 54.000 -0.028 0.000 0.846 316 D CB 0.127 40.907 40.800 -0.034 0.000 0.962 316 D HN 0.129 nan 8.370 nan 0.000 0.490 317 L N 1.191 122.396 121.223 -0.031 0.000 2.485 317 L HA 0.201 4.541 4.340 0.000 0.000 0.275 317 L C 1.478 178.408 176.870 0.101 0.000 1.207 317 L CA 0.321 55.175 54.840 0.023 0.000 0.855 317 L CB 0.383 42.427 42.059 -0.026 0.000 1.114 317 L HN -0.141 nan 8.230 nan 0.000 0.485 318 G N 1.470 110.337 108.800 0.111 0.000 2.543 318 G HA2 0.535 4.495 3.960 0.000 0.000 0.290 318 G HA3 0.535 4.495 3.960 0.000 0.000 0.290 318 G C -0.985 174.010 174.900 0.159 0.000 1.310 318 G CA -0.231 44.933 45.100 0.107 0.000 1.025 318 G HN 0.589 nan 8.290 nan 0.000 0.502 319 Q N -2.050 117.806 119.800 0.093 0.000 2.479 319 Q HA 0.544 4.884 4.340 0.000 0.000 0.276 319 Q C -1.503 174.499 176.000 0.003 0.000 0.989 319 Q CA -0.733 55.095 55.803 0.042 0.000 0.864 319 Q CB 2.009 30.767 28.738 0.032 0.000 1.444 319 Q HN 1.069 nan 8.270 nan 0.000 0.388 320 A N 1.957 124.759 122.820 -0.030 0.000 2.606 320 A HA 0.450 4.770 4.320 0.000 0.000 0.293 320 A C -0.567 176.989 177.584 -0.046 0.000 1.082 320 A CA -0.607 51.416 52.037 -0.022 0.000 0.685 320 A CB 1.628 20.629 19.000 0.002 0.000 1.284 320 A HN 0.805 nan 8.150 nan 0.000 0.408 321 K N -0.435 119.944 120.400 -0.034 0.000 2.211 321 K HA -0.028 4.292 4.320 0.000 0.000 0.203 321 K C 0.710 177.289 176.600 -0.036 0.000 1.050 321 K CA 1.405 57.669 56.287 -0.039 0.000 0.945 321 K CB 0.118 32.602 32.500 -0.026 0.000 0.732 321 K HN 0.553 nan 8.250 nan 0.000 0.451 322 R N -0.131 120.355 120.500 -0.023 0.000 2.644 322 R HA 0.166 4.506 4.340 0.000 0.000 0.257 322 R C -2.045 174.251 176.300 -0.007 0.000 1.082 322 R CA -0.566 55.524 56.100 -0.017 0.000 0.927 322 R CB 1.637 31.929 30.300 -0.013 0.000 1.258 322 R HN -0.057 nan 8.270 nan 0.000 0.459 323 V N 0.532 120.443 119.914 -0.005 0.000 2.760 323 V HA 0.842 4.962 4.120 0.000 0.000 0.309 323 V C -1.197 174.894 176.094 -0.006 0.000 1.077 323 V CA -0.698 61.601 62.300 -0.001 0.000 0.910 323 V CB 2.036 33.864 31.823 0.009 0.000 1.008 323 V HN 0.433 nan 8.190 nan 0.000 0.424 324 V N 5.692 125.596 119.914 -0.017 0.000 2.588 324 V HA 0.651 4.771 4.120 0.000 0.000 0.304 324 V C -0.273 175.799 176.094 -0.037 0.000 1.042 324 V CA -0.423 61.870 62.300 -0.012 0.000 0.877 324 V CB 1.752 33.570 31.823 -0.008 0.000 0.996 324 V HN 1.053 nan 8.190 nan 0.000 0.425 325 I N 1.083 121.653 120.570 -0.002 0.000 2.499 325 I HA 0.677 4.847 4.170 0.000 0.000 0.288 325 I C -0.378 175.771 176.117 0.053 0.000 1.048 325 I CA -0.540 60.746 61.300 -0.023 0.000 1.062 325 I CB 1.972 39.967 38.000 -0.008 0.000 1.238 325 I HN 0.425 nan 8.210 nan 0.000 0.426 326 N N 4.763 123.424 118.700 -0.065 0.000 2.531 326 N HA 0.196 4.936 4.740 0.000 0.000 0.301 326 N C 0.706 175.961 175.510 -0.426 0.000 1.310 326 N CA -0.607 52.404 53.050 -0.065 0.000 0.949 326 N CB 0.631 39.072 38.487 -0.076 0.000 1.111 326 N HN 0.686 nan 8.380 nan 0.000 0.565 327 K N 0.164 120.332 120.400 -0.387 0.000 2.283 327 K HA -0.138 4.182 4.320 0.000 0.000 0.202 327 K C -0.600 175.676 176.600 -0.540 0.000 1.048 327 K CA 1.614 57.508 56.287 -0.656 0.000 0.948 327 K CB -0.011 32.380 32.500 -0.182 0.000 0.742 327 K HN 0.602 nan 8.250 nan 0.000 0.458 328 D N -1.183 119.014 120.400 -0.338 0.000 3.279 328 D HA 0.113 4.753 4.640 0.000 0.000 0.336 328 D C -1.102 175.079 176.300 -0.198 0.000 1.512 328 D CA -0.503 53.357 54.000 -0.234 0.000 0.754 328 D CB 0.682 41.396 40.800 -0.144 0.000 1.278 328 D HN -0.156 nan 8.370 nan 0.000 0.553 329 T N -0.214 114.193 114.554 -0.244 0.000 3.291 329 T HA 0.513 4.863 4.350 0.000 0.000 0.344 329 T C -1.158 173.341 174.700 -0.334 0.000 1.293 329 T CA -0.459 61.486 62.100 -0.259 0.000 1.108 329 T CB 2.037 70.803 68.868 -0.171 0.000 1.231 329 T HN -0.055 nan 8.240 nan 0.000 0.474 330 T N 2.358 116.566 114.554 -0.577 0.000 2.792 330 T HA 0.640 4.990 4.350 0.000 0.000 0.280 330 T C -0.445 173.944 174.700 -0.517 0.000 0.990 330 T CA -0.487 61.234 62.100 -0.631 0.000 0.960 330 T CB 1.575 69.820 68.868 -1.039 0.000 0.939 330 T HN 0.570 nan 8.240 nan 0.000 0.439 331 T N 4.133 118.554 114.554 -0.223 0.000 2.847 331 T HA 0.592 4.942 4.350 0.000 0.000 0.291 331 T C -0.485 174.206 174.700 -0.015 0.000 0.998 331 T CA -0.643 61.403 62.100 -0.090 0.000 0.967 331 T CB 0.033 68.862 68.868 -0.064 0.000 0.954 331 T HN 0.477 nan 8.240 nan 0.000 0.441 332 I N 6.681 127.281 120.570 0.050 0.000 2.304 332 I HA 0.400 4.570 4.170 0.000 0.000 0.291 332 I C -0.046 176.093 176.117 0.037 0.000 1.018 332 I CA -0.653 60.684 61.300 0.060 0.000 1.260 332 I CB 1.054 39.119 38.000 0.108 0.000 1.390 332 I HN 0.531 nan 8.210 nan 0.000 0.475 333 I N 5.815 126.396 120.570 0.018 0.000 2.321 333 I HA 0.208 4.378 4.170 0.000 0.000 0.291 333 I C -0.282 175.839 176.117 0.007 0.000 0.998 333 I CA -0.415 60.892 61.300 0.010 0.000 1.227 333 I CB 1.002 39.003 38.000 0.003 0.000 1.368 333 I HN 0.610 nan 8.210 nan 0.000 0.466 334 D N 4.839 125.243 120.400 0.008 0.000 3.908 334 D HA -0.111 4.529 4.640 0.000 0.000 0.237 334 D C 0.058 176.361 176.300 0.004 0.000 1.091 334 D CA 0.961 54.963 54.000 0.004 0.000 1.147 334 D CB -0.083 40.715 40.800 -0.002 0.000 0.857 334 D HN 0.825 nan 8.370 nan 0.000 0.410 335 G N 1.180 109.985 108.800 0.009 0.000 2.476 335 G HA2 0.442 4.402 3.960 0.000 0.000 0.286 335 G HA3 0.442 4.402 3.960 0.000 0.000 0.286 335 G C 1.324 176.229 174.900 0.009 0.000 1.177 335 G CA -0.396 44.711 45.100 0.011 0.000 0.870 335 G HN 0.394 nan 8.290 nan 0.000 0.528 336 V N 1.679 121.600 119.914 0.011 0.000 2.667 336 V HA 0.010 4.130 4.120 0.000 0.000 0.252 336 V C 2.244 178.347 176.094 0.014 0.000 1.065 336 V CA 1.108 63.416 62.300 0.013 0.000 1.083 336 V CB -1.232 30.604 31.823 0.022 0.000 0.692 336 V HN 0.870 nan 8.190 nan 0.000 0.468 337 G N 1.049 109.858 108.800 0.015 0.000 2.341 337 G HA2 -0.063 3.897 3.960 0.000 0.000 0.231 337 G HA3 -0.063 3.897 3.960 0.000 0.000 0.231 337 G C -0.111 174.794 174.900 0.008 0.000 1.206 337 G CA -0.094 45.013 45.100 0.011 0.000 0.865 337 G HN 0.573 nan 8.290 nan 0.000 0.515 338 E N 1.672 121.876 120.200 0.007 0.000 2.283 338 E HA 0.083 4.434 4.350 0.000 0.000 0.278 338 E C 0.896 177.498 176.600 0.003 0.000 1.027 338 E CA -0.299 56.104 56.400 0.005 0.000 0.843 338 E CB 1.502 31.205 29.700 0.005 0.000 1.062 338 E HN 0.686 nan 8.360 nan 0.000 0.401 339 E N 1.865 122.067 120.200 0.002 0.000 2.284 339 E HA -0.299 4.051 4.350 0.000 0.000 0.200 339 E C 1.675 178.275 176.600 -0.000 0.000 1.008 339 E CA 1.123 57.523 56.400 0.001 0.000 0.829 339 E CB -0.086 29.615 29.700 0.001 0.000 0.744 339 E HN 0.588 nan 8.360 nan 0.000 0.491 340 A N 1.662 124.482 122.820 -0.000 0.000 1.841 340 A HA -0.074 4.246 4.320 0.000 0.000 0.214 340 A C 2.446 180.029 177.584 -0.002 0.000 1.195 340 A CA 1.642 53.678 52.037 -0.001 0.000 0.611 340 A CB -0.757 18.243 19.000 -0.000 0.000 0.835 340 A HN 0.302 nan 8.150 nan 0.000 0.443 341 A N -0.084 122.735 122.820 -0.002 0.000 1.877 341 A HA -0.090 4.230 4.320 0.000 0.000 0.216 341 A C 2.161 179.742 177.584 -0.005 0.000 1.186 341 A CA 1.597 53.632 52.037 -0.003 0.000 0.620 341 A CB -0.712 18.287 19.000 -0.002 0.000 0.822 341 A HN 0.504 nan 8.150 nan 0.000 0.443 342 I N -0.916 119.652 120.570 -0.003 0.000 2.099 342 I HA -0.302 3.868 4.170 0.000 0.000 0.239 342 I C 2.788 178.901 176.117 -0.006 0.000 1.066 342 I CA 1.971 63.268 61.300 -0.005 0.000 1.324 342 I CB -0.432 37.567 38.000 -0.002 0.000 1.037 342 I HN 0.381 nan 8.210 nan 0.000 0.401 343 Q N 1.350 121.147 119.800 -0.004 0.000 2.181 343 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 343 Q C 1.981 177.977 176.000 -0.006 0.000 0.980 343 Q CA 2.001 57.801 55.803 -0.005 0.000 0.862 343 Q CB -0.663 28.073 28.738 -0.004 0.000 0.905 343 Q HN 0.514 nan 8.270 nan 0.000 0.429 344 G N -0.228 108.568 108.800 -0.006 0.000 2.394 344 G HA2 -0.274 3.686 3.960 0.000 0.000 0.215 344 G HA3 -0.274 3.686 3.960 0.000 0.000 0.215 344 G C 1.552 176.446 174.900 -0.010 0.000 1.165 344 G CA 0.677 45.773 45.100 -0.008 0.000 0.784 344 G HN 0.349 nan 8.290 nan 0.000 0.535 345 R N 0.406 120.900 120.500 -0.011 0.000 2.105 345 R HA -0.024 4.316 4.340 0.000 0.000 0.239 345 R C 2.502 178.792 176.300 -0.016 0.000 1.135 345 R CA 1.482 57.573 56.100 -0.015 0.000 0.967 345 R CB -0.829 29.462 30.300 -0.016 0.000 0.861 345 R HN 0.225 nan 8.270 nan 0.000 0.442 346 V N 0.683 120.589 119.914 -0.013 0.000 2.343 346 V HA -0.201 3.919 4.120 0.000 0.000 0.247 346 V C 2.381 178.467 176.094 -0.013 0.000 1.051 346 V CA 1.903 64.195 62.300 -0.013 0.000 1.036 346 V CB -1.030 30.787 31.823 -0.010 0.000 0.654 346 V HN 0.538 nan 8.190 nan 0.000 0.451 347 A N -0.597 122.216 122.820 -0.011 0.000 1.908 347 A HA -0.301 4.019 4.320 0.000 0.000 0.218 347 A C 2.182 179.758 177.584 -0.013 0.000 1.181 347 A CA 2.091 54.122 52.037 -0.011 0.000 0.627 347 A CB -0.502 18.493 19.000 -0.009 0.000 0.818 347 A HN 0.646 nan 8.150 nan 0.000 0.445 348 Q N -0.379 119.412 119.800 -0.014 0.000 1.975 348 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 348 Q C 2.074 178.063 176.000 -0.019 0.000 0.990 348 Q CA 1.852 57.645 55.803 -0.016 0.000 0.845 348 Q CB -0.455 28.272 28.738 -0.017 0.000 0.913 348 Q HN 0.739 nan 8.270 nan 0.000 0.420 349 I N 0.355 120.912 120.570 -0.022 0.000 2.423 349 I HA -0.276 3.894 4.170 0.000 0.000 0.254 349 I C 2.539 178.642 176.117 -0.023 0.000 1.151 349 I CA 1.003 62.287 61.300 -0.026 0.000 1.421 349 I CB -0.304 37.679 38.000 -0.029 0.000 1.079 349 I HN 0.161 nan 8.210 nan 0.000 0.431 350 R N 0.857 121.346 120.500 -0.019 0.000 2.115 350 R HA -0.156 4.184 4.340 0.000 0.000 0.230 350 R C 2.275 178.566 176.300 -0.015 0.000 1.111 350 R CA 1.304 57.394 56.100 -0.016 0.000 0.976 350 R CB -0.010 30.282 30.300 -0.013 0.000 0.870 350 R HN 0.423 nan 8.270 nan 0.000 0.445 351 Q N -0.664 119.128 119.800 -0.015 0.000 2.187 351 Q HA -0.099 4.241 4.340 0.000 0.000 0.199 351 Q C 1.981 177.972 176.000 -0.015 0.000 0.957 351 Q CA 0.756 56.551 55.803 -0.013 0.000 0.857 351 Q CB 0.221 28.952 28.738 -0.012 0.000 0.929 351 Q HN 0.393 nan 8.270 nan 0.000 0.453 352 Q N 0.583 120.371 119.800 -0.019 0.000 2.112 352 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 352 Q C 2.084 178.071 176.000 -0.022 0.000 0.987 352 Q CA 1.254 57.044 55.803 -0.022 0.000 0.858 352 Q CB -0.301 28.420 28.738 -0.029 0.000 0.905 352 Q HN 0.496 nan 8.270 nan 0.000 0.420 353 I N 1.029 121.586 120.570 -0.022 0.000 2.394 353 I HA -0.225 3.945 4.170 0.000 0.000 0.251 353 I C 2.156 178.265 176.117 -0.014 0.000 1.136 353 I CA 0.842 62.129 61.300 -0.021 0.000 1.425 353 I CB -0.273 37.715 38.000 -0.021 0.000 1.079 353 I HN 0.134 nan 8.210 nan 0.000 0.425 354 E N 1.296 121.489 120.200 -0.012 0.000 2.047 354 E HA -0.194 4.156 4.350 0.000 0.000 0.191 354 E C 1.767 178.363 176.600 -0.007 0.000 0.987 354 E CA 1.229 57.624 56.400 -0.008 0.000 0.799 354 E CB -0.347 29.348 29.700 -0.008 0.000 0.752 354 E HN 0.601 nan 8.360 nan 0.000 0.449 355 E N 1.032 121.227 120.200 -0.008 0.000 2.511 355 E HA 0.137 4.487 4.350 0.000 0.000 0.196 355 E C 0.286 176.882 176.600 -0.006 0.000 1.066 355 E CA -0.016 56.380 56.400 -0.007 0.000 0.871 355 E CB 0.113 29.808 29.700 -0.008 0.000 0.863 355 E HN 0.073 nan 8.360 nan 0.000 0.520 356 A N 1.705 124.521 122.820 -0.007 0.000 2.522 356 A HA 0.059 4.379 4.320 0.000 0.000 0.256 356 A C 1.237 178.823 177.584 0.003 0.000 1.086 356 A CA 0.221 52.255 52.037 -0.005 0.000 0.763 356 A CB -0.056 18.939 19.000 -0.009 0.000 1.024 356 A HN 0.234 nan 8.150 nan 0.000 0.502 357 T N -0.639 113.920 114.554 0.008 0.000 3.069 357 T HA 0.367 4.717 4.350 0.000 0.000 0.252 357 T C 0.485 175.199 174.700 0.022 0.000 1.053 357 T CA 0.452 62.559 62.100 0.013 0.000 0.964 357 T CB -0.102 68.773 68.868 0.011 0.000 1.005 357 T HN 0.781 nan 8.240 nan 0.000 0.532 358 S N -0.184 115.534 115.700 0.031 0.000 2.548 358 S HA 0.359 4.829 4.470 0.000 0.000 0.276 358 S C 0.044 174.680 174.600 0.059 0.000 1.129 358 S CA -0.642 57.590 58.200 0.053 0.000 0.931 358 S CB 1.592 64.841 63.200 0.081 0.000 1.068 358 S HN 0.097 nan 8.310 nan 0.000 0.480 359 D N 2.210 122.652 120.400 0.069 0.000 2.123 359 D HA -0.128 4.512 4.640 0.000 0.000 0.196 359 D C 1.328 177.683 176.300 0.091 0.000 0.992 359 D CA 1.523 55.562 54.000 0.066 0.000 0.833 359 D CB -0.244 40.597 40.800 0.067 0.000 0.954 359 D HN 0.716 nan 8.370 nan 0.000 0.455 360 Y N 2.207 122.509 120.300 0.003 0.000 2.081 360 Y HA -0.247 4.303 4.550 0.000 0.000 0.280 360 Y C 1.640 177.540 175.900 -0.001 0.000 1.163 360 Y CA 2.002 60.105 58.100 0.005 0.000 1.135 360 Y CB -0.469 37.995 38.460 0.007 0.000 0.970 360 Y HN -0.109 nan 8.280 nan 0.000 0.498 361 D N -0.729 119.659 120.400 -0.020 0.000 2.178 361 D HA -0.150 4.490 4.640 0.000 0.000 0.201 361 D C 2.259 178.490 176.300 -0.116 0.000 0.980 361 D CA 1.402 55.336 54.000 -0.110 0.000 0.842 361 D CB -0.253 40.541 40.800 -0.011 0.000 0.948 361 D HN 0.294 nan 8.370 nan 0.000 0.472 362 R N 0.576 121.039 120.500 -0.062 0.000 2.066 362 R HA -0.126 4.214 4.340 0.000 0.000 0.232 362 R C 1.788 178.044 176.300 -0.073 0.000 1.131 362 R CA 1.095 57.165 56.100 -0.049 0.000 0.955 362 R CB 0.117 30.407 30.300 -0.017 0.000 0.851 362 R HN 0.079 nan 8.270 nan 0.000 0.432 363 E N 0.928 121.075 120.200 -0.088 0.000 2.038 363 E HA -0.206 4.144 4.350 0.000 0.000 0.195 363 E C 1.891 178.409 176.600 -0.136 0.000 1.000 363 E CA 1.118 57.463 56.400 -0.092 0.000 0.803 363 E CB -0.193 29.461 29.700 -0.075 0.000 0.750 363 E HN 0.213 nan 8.360 nan 0.000 0.448 364 K N 0.763 121.015 120.400 -0.247 0.000 2.103 364 K HA -0.082 4.238 4.320 0.000 0.000 0.207 364 K C 2.416 178.930 176.600 -0.143 0.000 1.048 364 K CA 0.695 56.838 56.287 -0.240 0.000 0.930 364 K CB -0.553 31.719 32.500 -0.380 0.000 0.716 364 K HN 0.205 nan 8.250 nan 0.000 0.444 365 L N 0.883 122.033 121.223 -0.122 0.000 2.072 365 L HA -0.174 4.167 4.340 0.000 0.000 0.205 365 L C 2.538 179.373 176.870 -0.060 0.000 1.079 365 L CA 1.139 55.930 54.840 -0.081 0.000 0.752 365 L CB -0.417 41.602 42.059 -0.067 0.000 0.906 365 L HN 0.221 nan 8.230 nan 0.000 0.436 366 Q N -0.128 119.639 119.800 -0.055 0.000 2.226 366 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 366 Q C 1.993 177.973 176.000 -0.033 0.000 0.975 366 Q CA 1.299 57.079 55.803 -0.037 0.000 0.866 366 Q CB -0.097 28.622 28.738 -0.031 0.000 0.915 366 Q HN 0.556 nan 8.270 nan 0.000 0.440 367 E N 0.561 120.735 120.200 -0.043 0.000 2.077 367 E HA -0.150 4.200 4.350 0.000 0.000 0.193 367 E C 2.074 178.660 176.600 -0.024 0.000 0.989 367 E CA 0.680 57.062 56.400 -0.030 0.000 0.800 367 E CB 0.050 29.727 29.700 -0.038 0.000 0.746 367 E HN 0.275 nan 8.360 nan 0.000 0.452 368 R N 0.473 120.952 120.500 -0.035 0.000 2.066 368 R HA -0.112 4.228 4.340 0.000 0.000 0.232 368 R C 2.738 179.024 176.300 -0.023 0.000 1.131 368 R CA 1.529 57.610 56.100 -0.031 0.000 0.955 368 R CB -0.651 29.622 30.300 -0.045 0.000 0.851 368 R HN 0.195 nan 8.270 nan 0.000 0.432 369 V N -1.044 118.856 119.914 -0.024 0.000 2.332 369 V HA -0.157 3.963 4.120 0.000 0.000 0.248 369 V C 2.373 178.460 176.094 -0.011 0.000 1.055 369 V CA 1.850 64.139 62.300 -0.018 0.000 1.038 369 V CB -1.143 30.669 31.823 -0.019 0.000 0.651 369 V HN 0.254 nan 8.190 nan 0.000 0.450 370 A N 0.382 123.196 122.820 -0.010 0.000 1.908 370 A HA -0.199 4.121 4.320 0.000 0.000 0.218 370 A C 2.367 179.952 177.584 0.002 0.000 1.181 370 A CA 2.278 54.313 52.037 -0.004 0.000 0.627 370 A CB -0.598 18.399 19.000 -0.004 0.000 0.818 370 A HN 0.629 nan 8.150 nan 0.000 0.445 371 K N -1.276 119.127 120.400 0.004 0.000 2.057 371 K HA -0.026 4.294 4.320 0.000 0.000 0.206 371 K C 1.831 178.439 176.600 0.014 0.000 1.050 371 K CA 1.241 57.538 56.287 0.016 0.000 0.935 371 K CB -0.238 32.277 32.500 0.025 0.000 0.715 371 K HN 0.360 nan 8.250 nan 0.000 0.439 372 L N 0.061 121.286 121.223 0.003 0.000 2.240 372 L HA 0.031 4.371 4.340 0.000 0.000 0.211 372 L C 1.730 178.601 176.870 0.001 0.000 1.106 372 L CA 1.277 56.117 54.840 0.001 0.000 0.793 372 L CB -0.056 41.997 42.059 -0.009 0.000 0.927 372 L HN 0.060 nan 8.230 nan 0.000 0.446 373 A N -1.834 120.985 122.820 -0.001 0.000 2.303 373 A HA 0.371 4.691 4.320 0.000 0.000 0.217 373 A C 2.076 179.661 177.584 0.001 0.000 1.205 373 A CA 0.491 52.527 52.037 -0.001 0.000 0.875 373 A CB -0.571 18.426 19.000 -0.004 0.000 0.910 373 A HN 0.392 nan 8.150 nan 0.000 0.501 374 G N -0.416 108.386 108.800 0.003 0.000 2.426 374 G HA2 0.386 4.346 3.960 0.000 0.000 0.214 374 G HA3 0.386 4.346 3.960 0.000 0.000 0.214 374 G C 1.141 176.044 174.900 0.005 0.000 1.156 374 G CA 0.693 45.796 45.100 0.004 0.000 0.802 374 G HN 1.598 nan 8.290 nan 0.000 0.534 375 G N -1.478 107.327 108.800 0.008 0.000 2.593 375 G HA2 0.003 3.963 3.960 0.000 0.000 0.237 375 G HA3 0.003 3.963 3.960 0.000 0.000 0.237 375 G C -0.663 174.243 174.900 0.010 0.000 1.312 375 G CA -0.163 44.942 45.100 0.009 0.000 0.896 375 G HN 1.110 nan 8.290 nan 0.000 0.574 376 V N 0.518 120.437 119.914 0.008 0.000 2.577 376 V HA 0.662 4.782 4.120 0.000 0.000 0.294 376 V C 0.651 176.746 176.094 0.003 0.000 1.052 376 V CA -0.025 62.278 62.300 0.006 0.000 0.891 376 V CB 1.014 32.841 31.823 0.008 0.000 1.017 376 V HN 2.184 nan 8.190 nan 0.000 0.436 377 A N 4.727 127.548 122.820 0.001 0.000 2.440 377 A HA 0.677 4.997 4.320 0.000 0.000 0.251 377 A C -0.289 177.295 177.584 0.000 0.000 1.089 377 A CA -0.053 51.984 52.037 0.000 0.000 0.779 377 A CB 0.588 19.587 19.000 -0.001 0.000 1.022 377 A HN 0.814 nan 8.150 nan 0.000 0.492 378 V N 4.376 124.290 119.914 0.000 0.000 2.444 378 V HA 0.323 4.443 4.120 0.000 0.000 0.294 378 V C -0.250 175.844 176.094 0.000 0.000 1.022 378 V CA -0.179 62.121 62.300 0.000 0.000 0.850 378 V CB 1.439 33.262 31.823 -0.000 0.000 0.992 378 V HN 0.734 nan 8.190 nan 0.000 0.426 379 I N 5.043 125.613 120.570 0.001 0.000 2.312 379 I HA 0.396 4.566 4.170 0.000 0.000 0.290 379 I C 0.086 176.204 176.117 0.002 0.000 1.008 379 I CA -0.460 60.841 61.300 0.002 0.000 1.226 379 I CB 1.144 39.146 38.000 0.003 0.000 1.371 379 I HN 0.495 nan 8.210 nan 0.000 0.468 380 K N 6.073 126.473 120.400 0.001 0.000 2.281 380 K HA 0.412 4.732 4.320 0.000 0.000 0.272 380 K C -0.597 176.004 176.600 0.001 0.000 1.048 380 K CA -0.635 55.652 56.287 0.001 0.000 0.898 380 K CB 1.715 34.215 32.500 -0.000 0.000 1.128 380 K HN 0.324 nan 8.250 nan 0.000 0.460 381 V N 2.848 122.763 119.914 0.001 0.000 2.763 381 V HA -0.013 4.107 4.120 0.000 0.000 0.306 381 V C 1.485 177.580 176.094 0.000 0.000 1.059 381 V CA -0.007 62.294 62.300 0.001 0.000 1.138 381 V CB 0.632 32.456 31.823 0.002 0.000 0.940 381 V HN 0.952 nan 8.190 nan 0.000 0.489 382 G N 2.392 111.192 108.800 0.000 0.000 2.504 382 G HA2 0.430 4.390 3.960 0.000 0.000 0.291 382 G HA3 0.430 4.390 3.960 0.000 0.000 0.291 382 G C 0.345 175.245 174.900 -0.000 0.000 1.345 382 G CA 0.488 45.587 45.100 -0.000 0.000 1.090 382 G HN 1.244 nan 8.290 nan 0.000 0.591 383 A N -2.677 120.142 122.820 -0.001 0.000 2.588 383 A HA 0.827 5.147 4.320 0.000 0.000 0.172 383 A C 0.737 178.320 177.584 -0.001 0.000 1.149 383 A CA 1.057 53.094 52.037 -0.001 0.000 1.987 383 A CB -0.513 18.487 19.000 -0.001 0.000 2.500 383 A HN 2.599 nan 8.150 nan 0.000 0.982 384 A N -0.402 122.417 122.820 -0.001 0.000 2.753 384 A HA 0.512 4.832 4.320 0.000 0.000 0.285 384 A C 1.025 178.609 177.584 -0.001 0.000 1.405 384 A CA 1.342 53.378 52.037 -0.001 0.000 0.727 384 A CB -2.614 16.386 19.000 -0.001 0.000 1.101 384 A HN 3.441 nan 8.150 nan 0.000 0.412 385 T N -2.669 111.884 114.554 -0.001 0.000 0.546 385 T HA -0.061 4.289 4.350 0.000 0.000 0.773 385 T C 0.264 174.963 174.700 -0.001 0.000 0.992 385 T CA 1.317 63.416 62.100 -0.001 0.000 4.074 385 T CB -1.141 67.726 68.868 -0.002 0.000 2.301 385 T HN 1.892 nan 8.240 nan 0.000 0.398 386 E N 1.266 121.465 120.200 -0.001 0.000 2.171 386 E HA -0.153 4.197 4.350 0.000 0.000 0.197 386 E C 1.990 178.589 176.600 -0.001 0.000 0.997 386 E CA 2.182 58.581 56.400 -0.001 0.000 0.810 386 E CB -0.124 29.576 29.700 -0.001 0.000 0.738 386 E HN 0.665 nan 8.360 nan 0.000 0.467 387 V N 1.286 121.200 119.914 -0.002 0.000 2.237 387 V HA -0.256 3.864 4.120 0.000 0.000 0.245 387 V C 2.147 178.240 176.094 -0.002 0.000 1.046 387 V CA 2.276 64.575 62.300 -0.002 0.000 1.007 387 V CB -0.657 31.165 31.823 -0.002 0.000 0.638 387 V HN 0.289 nan 8.190 nan 0.000 0.445 388 E N -0.278 119.921 120.200 -0.002 0.000 2.153 388 E HA -0.239 4.111 4.350 0.000 0.000 0.194 388 E C 2.174 178.773 176.600 -0.001 0.000 0.988 388 E CA 1.374 57.773 56.400 -0.002 0.000 0.811 388 E CB -0.254 29.445 29.700 -0.002 0.000 0.746 388 E HN 0.444 nan 8.360 nan 0.000 0.466 389 M N 1.179 120.778 119.600 -0.001 0.000 2.086 389 M HA -0.151 4.329 4.480 0.000 0.000 0.261 389 M C 1.631 177.930 176.300 -0.001 0.000 1.067 389 M CA 1.540 56.840 55.300 -0.001 0.000 1.116 389 M CB -0.132 32.467 32.600 -0.001 0.000 1.348 389 M HN -0.131 nan 8.290 nan 0.000 0.407 390 K N 0.354 120.753 120.400 -0.001 0.000 2.209 390 K HA -0.155 4.165 4.320 0.000 0.000 0.204 390 K C 1.864 178.463 176.600 -0.001 0.000 1.048 390 K CA 1.224 57.511 56.287 -0.001 0.000 0.940 390 K CB -0.478 32.021 32.500 -0.001 0.000 0.729 390 K HN 0.601 nan 8.250 nan 0.000 0.451 391 E N 1.394 121.593 120.200 -0.002 0.000 2.016 391 E HA -0.161 4.189 4.350 0.000 0.000 0.190 391 E C 2.059 178.658 176.600 -0.002 0.000 0.985 391 E CA 0.919 57.318 56.400 -0.002 0.000 0.802 391 E CB 0.075 29.773 29.700 -0.003 0.000 0.762 391 E HN 0.131 nan 8.360 nan 0.000 0.448 392 K N 1.061 121.461 120.400 -0.001 0.000 2.152 392 K HA -0.225 4.095 4.320 0.000 0.000 0.206 392 K C 2.249 178.850 176.600 0.001 0.000 1.048 392 K CA 1.599 57.886 56.287 -0.000 0.000 0.933 392 K CB -0.079 32.420 32.500 -0.000 0.000 0.721 392 K HN -0.040 nan 8.250 nan 0.000 0.447 393 K N 0.027 120.428 120.400 0.001 0.000 2.097 393 K HA -0.140 4.180 4.320 0.000 0.000 0.206 393 K C 1.907 178.510 176.600 0.004 0.000 1.049 393 K CA 1.223 57.512 56.287 0.003 0.000 0.933 393 K CB -0.149 32.353 32.500 0.003 0.000 0.717 393 K HN 0.234 nan 8.250 nan 0.000 0.442 394 A N 1.415 124.235 122.820 0.001 0.000 1.898 394 A HA -0.135 4.185 4.320 0.000 0.000 0.216 394 A C 2.078 179.662 177.584 0.001 0.000 1.181 394 A CA 1.281 53.318 52.037 -0.000 0.000 0.620 394 A CB -0.422 18.576 19.000 -0.004 0.000 0.819 394 A HN 0.307 nan 8.150 nan 0.000 0.442 395 R N -0.624 119.877 120.500 0.001 0.000 2.073 395 R HA -0.097 4.243 4.340 0.000 0.000 0.234 395 R C 2.045 178.350 176.300 0.008 0.000 1.134 395 R CA 1.524 57.626 56.100 0.002 0.000 0.952 395 R CB -0.663 29.638 30.300 0.001 0.000 0.850 395 R HN 0.388 nan 8.270 nan 0.000 0.433 396 V N 1.416 121.336 119.914 0.009 0.000 2.332 396 V HA -0.254 3.866 4.120 0.000 0.000 0.248 396 V C 2.049 178.156 176.094 0.022 0.000 1.055 396 V CA 1.852 64.160 62.300 0.013 0.000 1.038 396 V CB -0.474 31.355 31.823 0.010 0.000 0.651 396 V HN 0.367 nan 8.190 nan 0.000 0.450 397 E N -0.171 120.042 120.200 0.022 0.000 2.051 397 E HA -0.221 4.129 4.350 0.000 0.000 0.192 397 E C 2.035 178.669 176.600 0.056 0.000 0.991 397 E CA 1.539 57.960 56.400 0.035 0.000 0.799 397 E CB -0.168 29.547 29.700 0.025 0.000 0.748 397 E HN 0.636 nan 8.360 nan 0.000 0.449 398 D N 0.376 120.796 120.400 0.033 0.000 2.084 398 D HA -0.124 4.516 4.640 0.000 0.000 0.196 398 D C 1.989 178.326 176.300 0.063 0.000 0.985 398 D CA 1.253 55.271 54.000 0.031 0.000 0.826 398 D CB -0.317 40.479 40.800 -0.006 0.000 0.978 398 D HN 0.131 nan 8.370 nan 0.000 0.456 399 A N 1.166 124.009 122.820 0.040 0.000 1.948 399 A HA -0.200 4.120 4.320 0.000 0.000 0.220 399 A C 2.196 179.809 177.584 0.049 0.000 1.177 399 A CA 1.289 53.349 52.037 0.037 0.000 0.636 399 A CB -0.774 18.239 19.000 0.021 0.000 0.815 399 A HN 0.237 nan 8.150 nan 0.000 0.449 400 L N -0.888 120.366 121.223 0.052 0.000 1.994 400 L HA -0.185 4.155 4.340 0.000 0.000 0.208 400 L C 2.424 179.327 176.870 0.055 0.000 1.071 400 L CA 2.737 57.602 54.840 0.041 0.000 0.745 400 L CB -0.901 41.179 42.059 0.035 0.000 0.892 400 L HN 0.621 nan 8.230 nan 0.000 0.431 401 H N -0.169 118.900 119.070 -0.003 0.000 2.353 401 H HA -0.178 4.378 4.556 0.000 0.000 0.298 401 H C 1.899 177.227 175.328 -0.000 0.000 1.103 401 H CA 1.930 57.977 56.048 -0.002 0.000 1.293 401 H CB 0.047 29.807 29.762 -0.003 0.000 1.372 401 H HN 0.495 nan 8.280 nan 0.000 0.501 402 A N -0.196 122.746 122.820 0.203 0.000 1.873 402 A HA -0.124 4.196 4.320 0.000 0.000 0.215 402 A C 2.701 180.316 177.584 0.052 0.000 1.186 402 A CA 1.988 54.105 52.037 0.134 0.000 0.616 402 A CB -0.977 18.077 19.000 0.090 0.000 0.823 402 A HN 0.523 nan 8.150 nan 0.000 0.442 403 T N -0.453 114.120 114.554 0.032 0.000 2.788 403 T HA -0.139 4.212 4.350 0.000 0.000 0.268 403 T C 2.139 176.833 174.700 -0.010 0.000 1.044 403 T CA 1.330 63.436 62.100 0.010 0.000 1.139 403 T CB -0.251 68.622 68.868 0.008 0.000 0.867 403 T HN 0.301 nan 8.240 nan 0.000 0.454 404 R N 1.559 122.038 120.500 -0.035 0.000 2.073 404 R HA 0.068 4.408 4.340 0.000 0.000 0.234 404 R C 2.558 178.821 176.300 -0.062 0.000 1.134 404 R CA 1.847 57.908 56.100 -0.066 0.000 0.952 404 R CB -1.104 29.119 30.300 -0.129 0.000 0.850 404 R HN 0.428 nan 8.270 nan 0.000 0.433 405 A N 0.341 123.123 122.820 -0.063 0.000 1.902 405 A HA -0.049 4.271 4.320 0.000 0.000 0.217 405 A C 2.366 179.947 177.584 -0.005 0.000 1.181 405 A CA 1.865 53.884 52.037 -0.030 0.000 0.623 405 A CB -0.709 18.296 19.000 0.009 0.000 0.818 405 A HN 0.425 nan 8.150 nan 0.000 0.443 406 A N -0.590 122.232 122.820 0.003 0.000 1.933 406 A HA 0.002 4.322 4.320 0.000 0.000 0.218 406 A C 2.200 179.784 177.584 0.001 0.000 1.175 406 A CA 1.723 53.765 52.037 0.007 0.000 0.628 406 A CB -0.884 18.122 19.000 0.011 0.000 0.814 406 A HN 0.382 nan 8.150 nan 0.000 0.444 407 V N 0.147 120.058 119.914 -0.005 0.000 2.407 407 V HA -0.268 3.852 4.120 0.000 0.000 0.248 407 V C 2.394 178.485 176.094 -0.006 0.000 1.055 407 V CA 2.298 64.594 62.300 -0.006 0.000 1.049 407 V CB -0.775 31.041 31.823 -0.011 0.000 0.662 407 V HN 0.647 nan 8.190 nan 0.000 0.455 408 E N -0.258 119.936 120.200 -0.010 0.000 2.072 408 E HA -0.166 4.184 4.350 0.000 0.000 0.191 408 E C 1.654 178.254 176.600 -0.001 0.000 0.985 408 E CA 1.360 57.755 56.400 -0.008 0.000 0.801 408 E CB 0.019 29.712 29.700 -0.013 0.000 0.750 408 E HN 0.664 nan 8.360 nan 0.000 0.452 409 E N -0.869 119.332 120.200 0.002 0.000 2.676 409 E HA 0.225 4.575 4.350 0.000 0.000 0.225 409 E C 0.195 176.799 176.600 0.008 0.000 0.944 409 E CA 0.111 56.514 56.400 0.006 0.000 1.156 409 E CB 1.692 31.397 29.700 0.008 0.000 1.117 409 E HN 0.222 nan 8.360 nan 0.000 0.523 410 G N 1.198 110.002 108.800 0.007 0.000 2.698 410 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 410 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 410 G C -0.363 174.544 174.900 0.012 0.000 1.345 410 G CA -0.496 44.610 45.100 0.009 0.000 0.871 410 G HN 0.489 nan 8.290 nan 0.000 0.540 411 V N -2.765 117.156 119.914 0.013 0.000 3.040 411 V HA 0.994 5.114 4.120 0.000 0.000 0.312 411 V C 0.553 176.657 176.094 0.015 0.000 1.115 411 V CA 0.070 62.378 62.300 0.014 0.000 0.998 411 V CB 1.331 33.162 31.823 0.013 0.000 1.042 411 V HN 2.485 nan 8.190 nan 0.000 0.433 412 V N -1.172 118.752 119.914 0.017 0.000 3.160 412 V HA 1.013 5.133 4.120 0.000 0.000 0.310 412 V C 0.438 176.543 176.094 0.018 0.000 1.181 412 V CA -0.700 61.611 62.300 0.018 0.000 1.047 412 V CB 1.208 33.042 31.823 0.019 0.000 1.068 412 V HN 2.138 nan 8.190 nan 0.000 0.441 413 A N 0.812 123.645 122.820 0.021 0.000 2.540 413 A HA 0.624 4.944 4.320 0.000 0.000 0.239 413 A C 0.851 178.443 177.584 0.014 0.000 1.061 413 A CA 0.760 52.808 52.037 0.018 0.000 0.758 413 A CB -0.491 18.525 19.000 0.027 0.000 0.991 413 A HN 2.023 nan 8.150 nan 0.000 0.502 414 G N 0.106 108.910 108.800 0.006 0.000 2.543 414 G HA2 0.544 4.504 3.960 0.000 0.000 0.267 414 G HA3 0.544 4.504 3.960 0.000 0.000 0.267 414 G C 1.084 175.985 174.900 0.002 0.000 1.406 414 G CA -0.119 44.983 45.100 0.004 0.000 1.048 414 G HN 2.252 nan 8.290 nan 0.000 0.548 415 G N -1.997 106.803 108.800 -0.000 0.000 2.203 415 G HA2 0.205 4.165 3.960 0.000 0.000 0.263 415 G HA3 0.205 4.165 3.960 0.000 0.000 0.263 415 G C 1.520 176.431 174.900 0.018 0.000 1.012 415 G CA 1.211 46.314 45.100 0.005 0.000 0.749 415 G HN 2.476 nan 8.290 nan 0.000 0.512 416 G N -2.293 106.518 108.800 0.017 0.000 2.168 416 G HA2 -0.125 3.835 3.960 0.000 0.000 0.263 416 G HA3 -0.125 3.835 3.960 0.000 0.000 0.263 416 G C 1.893 176.809 174.900 0.027 0.000 0.977 416 G CA 1.959 47.072 45.100 0.021 0.000 0.659 416 G HN 2.232 nan 8.290 nan 0.000 0.533 417 V N -1.226 118.705 119.914 0.028 0.000 2.667 417 V HA 0.362 4.482 4.120 0.000 0.000 0.252 417 V C 2.745 178.862 176.094 0.039 0.000 1.065 417 V CA 2.034 64.357 62.300 0.038 0.000 1.083 417 V CB -0.497 31.351 31.823 0.041 0.000 0.692 417 V HN 1.386 nan 8.190 nan 0.000 0.468 418 A N 0.930 123.768 122.820 0.031 0.000 1.851 418 A HA -0.138 4.182 4.320 0.000 0.000 0.216 418 A C 2.226 179.827 177.584 0.028 0.000 1.195 418 A CA 2.388 54.443 52.037 0.029 0.000 0.622 418 A CB -0.885 18.129 19.000 0.024 0.000 0.831 418 A HN 0.594 nan 8.150 nan 0.000 0.444 419 L N -0.665 120.573 121.223 0.025 0.000 2.127 419 L HA -0.174 4.166 4.340 0.000 0.000 0.211 419 L C 2.474 179.359 176.870 0.025 0.000 1.089 419 L CA 1.021 55.875 54.840 0.023 0.000 0.757 419 L CB -0.412 41.659 42.059 0.021 0.000 0.899 419 L HN 0.418 nan 8.230 nan 0.000 0.434 420 I N -0.912 119.676 120.570 0.030 0.000 2.315 420 I HA -0.226 3.944 4.170 0.000 0.000 0.248 420 I C 2.663 178.803 176.117 0.038 0.000 1.117 420 I CA 0.742 62.062 61.300 0.035 0.000 1.404 420 I CB -0.184 37.842 38.000 0.044 0.000 1.071 420 I HN 0.267 nan 8.210 nan 0.000 0.419 421 R N 0.270 120.795 120.500 0.041 0.000 2.075 421 R HA -0.064 4.276 4.340 0.000 0.000 0.232 421 R C 2.253 178.571 176.300 0.030 0.000 1.126 421 R CA 0.985 57.109 56.100 0.040 0.000 0.963 421 R CB -1.031 29.295 30.300 0.044 0.000 0.858 421 R HN 0.229 nan 8.270 nan 0.000 0.435 422 V N 1.545 121.474 119.914 0.025 0.000 2.287 422 V HA -0.250 3.870 4.120 0.000 0.000 0.248 422 V C 2.574 178.678 176.094 0.017 0.000 1.053 422 V CA 1.957 64.268 62.300 0.019 0.000 1.027 422 V CB -0.980 30.853 31.823 0.016 0.000 0.646 422 V HN 0.321 nan 8.190 nan 0.000 0.447 423 A N 0.889 123.720 122.820 0.018 0.000 1.892 423 A HA -0.264 4.056 4.320 0.000 0.000 0.218 423 A C 2.546 180.140 177.584 0.016 0.000 1.188 423 A CA 2.664 54.711 52.037 0.016 0.000 0.631 423 A CB -0.917 18.093 19.000 0.017 0.000 0.822 423 A HN 0.724 nan 8.150 nan 0.000 0.447 424 S N -0.279 115.433 115.700 0.020 0.000 2.419 424 S HA -0.133 4.337 4.470 0.000 0.000 0.233 424 S C 1.681 176.290 174.600 0.015 0.000 1.016 424 S CA 1.428 59.639 58.200 0.019 0.000 0.974 424 S CB -0.339 62.875 63.200 0.024 0.000 0.786 424 S HN 0.619 nan 8.310 nan 0.000 0.492 425 K N 0.706 121.115 120.400 0.015 0.000 2.432 425 K HA 0.234 4.554 4.320 0.000 0.000 0.196 425 K C 1.095 177.701 176.600 0.009 0.000 1.038 425 K CA 0.538 56.832 56.287 0.012 0.000 0.986 425 K CB -0.178 32.329 32.500 0.013 0.000 0.782 425 K HN 0.445 nan 8.250 nan 0.000 0.485 426 L N -0.139 121.089 121.223 0.009 0.000 2.700 426 L HA 0.210 4.550 4.340 0.000 0.000 0.234 426 L C 1.875 178.749 176.870 0.006 0.000 1.156 426 L CA -0.182 54.662 54.840 0.007 0.000 0.946 426 L CB -0.074 41.988 42.059 0.006 0.000 1.216 426 L HN 0.030 nan 8.230 nan 0.000 0.493 427 A N 0.305 123.129 122.820 0.007 0.000 2.032 427 A HA -0.215 4.105 4.320 0.000 0.000 0.221 427 A C 1.593 179.180 177.584 0.004 0.000 1.165 427 A CA 1.818 53.859 52.037 0.006 0.000 0.645 427 A CB -0.232 18.772 19.000 0.006 0.000 0.807 427 A HN 0.380 nan 8.150 nan 0.000 0.453 428 D N -1.297 119.105 120.400 0.004 0.000 2.369 428 D HA 0.159 4.799 4.640 0.000 0.000 0.211 428 D C 0.265 176.566 176.300 0.003 0.000 1.077 428 D CA -0.299 53.703 54.000 0.003 0.000 0.842 428 D CB -0.045 40.756 40.800 0.003 0.000 0.947 428 D HN 0.351 nan 8.370 nan 0.000 0.509 429 L N 1.905 123.130 121.223 0.003 0.000 2.525 429 L HA 0.064 4.404 4.340 0.000 0.000 0.278 429 L C 0.138 177.009 176.870 0.002 0.000 1.218 429 L CA 0.673 55.514 54.840 0.002 0.000 0.878 429 L CB 0.138 42.198 42.059 0.002 0.000 1.127 429 L HN -0.207 nan 8.230 nan 0.000 0.492 430 R N 2.938 123.438 120.500 0.001 0.000 2.836 430 R HA 0.720 5.060 4.340 0.000 0.000 0.269 430 R C -0.258 176.043 176.300 0.001 0.000 1.010 430 R CA -0.307 55.793 56.100 0.001 0.000 0.930 430 R CB 1.470 31.770 30.300 0.001 0.000 1.218 430 R HN 0.820 nan 8.270 nan 0.000 0.473 431 G N -0.414 108.386 108.800 0.001 0.000 3.119 431 G HA2 0.233 4.193 3.960 0.000 0.000 0.206 431 G HA3 0.233 4.193 3.960 0.000 0.000 0.206 431 G C 0.007 174.907 174.900 0.001 0.000 1.313 431 G CA -0.259 44.841 45.100 0.000 0.000 1.010 431 G HN 0.399 nan 8.290 nan 0.000 0.578 432 Q N -0.501 119.299 119.800 0.001 0.000 2.378 432 Q HA 0.099 4.439 4.340 0.000 0.000 0.205 432 Q C 0.102 176.103 176.000 0.001 0.000 0.954 432 Q CA 0.972 56.776 55.803 0.001 0.000 0.901 432 Q CB 0.053 28.791 28.738 0.001 0.000 0.981 432 Q HN 0.608 nan 8.270 nan 0.000 0.483 433 N N -3.017 115.684 118.700 0.001 0.000 3.106 433 N HA 0.340 5.080 4.740 0.000 0.000 0.253 433 N C -0.207 175.303 175.510 0.001 0.000 1.506 433 N CA -0.071 52.980 53.050 0.001 0.000 0.876 433 N CB 0.130 38.618 38.487 0.001 0.000 1.452 433 N HN -0.149 nan 8.380 nan 0.000 0.542 434 A N -0.357 122.464 122.820 0.001 0.000 1.908 434 A HA -0.165 4.155 4.320 0.000 0.000 0.218 434 A C 1.236 178.821 177.584 0.002 0.000 1.181 434 A CA 1.985 54.023 52.037 0.002 0.000 0.627 434 A CB -0.991 18.010 19.000 0.001 0.000 0.818 434 A HN 0.722 nan 8.150 nan 0.000 0.445 435 D N -0.504 119.897 120.400 0.002 0.000 2.117 435 D HA -0.142 4.498 4.640 0.000 0.000 0.197 435 D C 2.169 178.471 176.300 0.003 0.000 0.987 435 D CA 1.346 55.348 54.000 0.003 0.000 0.829 435 D CB -0.380 40.422 40.800 0.003 0.000 0.961 435 D HN 0.613 nan 8.370 nan 0.000 0.460 436 Q N 0.042 119.844 119.800 0.002 0.000 2.119 436 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 436 Q C 1.746 177.747 176.000 0.002 0.000 0.972 436 Q CA 0.692 56.496 55.803 0.002 0.000 0.847 436 Q CB 0.042 28.781 28.738 0.001 0.000 0.903 436 Q HN 0.240 nan 8.270 nan 0.000 0.433 437 N N -0.051 118.650 118.700 0.002 0.000 2.188 437 N HA -0.112 4.628 4.740 0.000 0.000 0.184 437 N C 1.819 177.331 175.510 0.003 0.000 1.018 437 N CA 0.878 53.929 53.050 0.002 0.000 0.858 437 N CB -0.245 38.244 38.487 0.002 0.000 0.989 437 N HN 0.040 nan 8.380 nan 0.000 0.426 438 V N 0.908 120.823 119.914 0.003 0.000 2.343 438 V HA -0.141 3.979 4.120 0.000 0.000 0.247 438 V C 2.433 178.530 176.094 0.004 0.000 1.051 438 V CA 1.985 64.287 62.300 0.003 0.000 1.036 438 V CB -1.222 30.603 31.823 0.003 0.000 0.654 438 V HN 0.332 nan 8.190 nan 0.000 0.451 439 G N -0.021 108.781 108.800 0.003 0.000 2.446 439 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 439 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 439 G C 1.579 176.481 174.900 0.003 0.000 1.168 439 G CA 1.189 46.291 45.100 0.004 0.000 0.771 439 G HN 0.481 nan 8.290 nan 0.000 0.551 440 I N 0.405 120.976 120.570 0.003 0.000 2.163 440 I HA -0.183 3.987 4.170 0.000 0.000 0.243 440 I C 2.732 178.851 176.117 0.004 0.000 1.085 440 I CA 1.207 62.509 61.300 0.003 0.000 1.347 440 I CB -0.116 37.886 38.000 0.002 0.000 1.044 440 I HN 0.025 nan 8.210 nan 0.000 0.408 441 K N 0.468 120.870 120.400 0.004 0.000 2.147 441 K HA -0.082 4.238 4.320 0.000 0.000 0.205 441 K C 2.116 178.719 176.600 0.005 0.000 1.049 441 K CA 0.978 57.268 56.287 0.005 0.000 0.936 441 K CB -0.735 31.767 32.500 0.004 0.000 0.722 441 K HN 0.225 nan 8.250 nan 0.000 0.446 442 V N 1.683 121.601 119.914 0.005 0.000 2.287 442 V HA -0.271 3.849 4.120 0.000 0.000 0.248 442 V C 2.480 178.578 176.094 0.007 0.000 1.053 442 V CA 2.091 64.395 62.300 0.006 0.000 1.027 442 V CB -0.790 31.037 31.823 0.006 0.000 0.646 442 V HN 0.307 nan 8.190 nan 0.000 0.447 443 A N -0.335 122.488 122.820 0.006 0.000 1.873 443 A HA -0.122 4.198 4.320 0.000 0.000 0.215 443 A C 2.182 179.771 177.584 0.007 0.000 1.186 443 A CA 1.687 53.728 52.037 0.006 0.000 0.616 443 A CB -0.525 18.478 19.000 0.004 0.000 0.823 443 A HN 0.500 nan 8.150 nan 0.000 0.442 444 L N -1.323 119.905 121.223 0.007 0.000 2.083 444 L HA -0.153 4.187 4.340 0.000 0.000 0.209 444 L C 2.810 179.686 176.870 0.010 0.000 1.083 444 L CA 1.575 56.420 54.840 0.009 0.000 0.752 444 L CB -0.530 41.534 42.059 0.008 0.000 0.899 444 L HN 0.420 nan 8.230 nan 0.000 0.433 445 R N 0.281 120.786 120.500 0.009 0.000 2.075 445 R HA -0.115 4.225 4.340 0.000 0.000 0.232 445 R C 2.404 178.710 176.300 0.009 0.000 1.126 445 R CA 1.277 57.383 56.100 0.009 0.000 0.963 445 R CB -0.206 30.098 30.300 0.007 0.000 0.858 445 R HN 0.327 nan 8.270 nan 0.000 0.435 446 A N 0.598 123.424 122.820 0.010 0.000 2.024 446 A HA -0.175 4.145 4.320 0.000 0.000 0.220 446 A C 2.056 179.648 177.584 0.012 0.000 1.164 446 A CA 1.359 53.403 52.037 0.011 0.000 0.643 446 A CB -0.410 18.596 19.000 0.011 0.000 0.806 446 A HN 0.325 nan 8.150 nan 0.000 0.451 447 M N -0.726 118.881 119.600 0.013 0.000 2.446 447 M HA -0.140 4.340 4.480 0.000 0.000 0.263 447 M C 1.467 177.777 176.300 0.016 0.000 1.066 447 M CA 1.190 56.499 55.300 0.015 0.000 1.087 447 M CB -0.227 32.381 32.600 0.015 0.000 1.406 447 M HN 0.479 nan 8.290 nan 0.000 0.459 448 E N -0.077 120.132 120.200 0.014 0.000 2.442 448 E HA 0.042 4.392 4.350 0.000 0.000 0.195 448 E C 2.045 178.652 176.600 0.011 0.000 1.030 448 E CA 0.403 56.812 56.400 0.014 0.000 0.869 448 E CB 0.078 29.786 29.700 0.013 0.000 0.857 448 E HN 0.474 nan 8.360 nan 0.000 0.505 449 A N 2.418 125.245 122.820 0.011 0.000 1.892 449 A HA -0.153 4.167 4.320 0.000 0.000 0.218 449 A C -0.308 177.281 177.584 0.009 0.000 1.188 449 A CA 1.391 53.433 52.037 0.009 0.000 0.631 449 A CB -1.417 17.589 19.000 0.010 0.000 0.822 449 A HN 0.132 nan 8.150 nan 0.000 0.447 450 P HA -0.158 nan 4.420 nan 0.000 0.214 450 P C 1.837 179.144 177.300 0.012 0.000 1.163 450 P CA 1.053 64.161 63.100 0.013 0.000 0.883 450 P CB -0.128 31.581 31.700 0.016 0.000 0.788 451 L N -0.817 120.415 121.223 0.014 0.000 2.046 451 L HA -0.183 4.157 4.340 0.000 0.000 0.208 451 L C 2.437 179.308 176.870 0.002 0.000 1.077 451 L CA 1.723 56.572 54.840 0.015 0.000 0.747 451 L CB -0.278 41.791 42.059 0.018 0.000 0.896 451 L HN -0.190 nan 8.230 nan 0.000 0.432 452 R N -0.809 119.690 120.500 -0.003 0.000 2.081 452 R HA -0.221 4.119 4.340 0.000 0.000 0.235 452 R C 2.336 178.630 176.300 -0.010 0.000 1.131 452 R CA 1.677 57.769 56.100 -0.013 0.000 0.960 452 R CB -0.319 29.976 30.300 -0.009 0.000 0.856 452 R HN 0.378 nan 8.270 nan 0.000 0.436 453 Q N 1.036 120.836 119.800 -0.001 0.000 2.079 453 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 453 Q C 1.824 177.826 176.000 0.004 0.000 0.974 453 Q CA 1.523 57.326 55.803 0.001 0.000 0.840 453 Q CB -0.144 28.596 28.738 0.003 0.000 0.898 453 Q HN 0.337 nan 8.270 nan 0.000 0.430 454 I N -0.680 119.896 120.570 0.010 0.000 2.163 454 I HA -0.290 3.880 4.170 0.000 0.000 0.243 454 I C 2.020 178.156 176.117 0.033 0.000 1.085 454 I CA 1.078 62.391 61.300 0.022 0.000 1.347 454 I CB -0.313 37.706 38.000 0.032 0.000 1.044 454 I HN 0.078 nan 8.210 nan 0.000 0.408 455 V N 0.516 120.440 119.914 0.016 0.000 2.343 455 V HA -0.264 3.856 4.120 0.000 0.000 0.247 455 V C 2.351 178.437 176.094 -0.012 0.000 1.051 455 V CA 1.509 63.801 62.300 -0.013 0.000 1.036 455 V CB -0.474 31.278 31.823 -0.119 0.000 0.654 455 V HN 0.347 nan 8.190 nan 0.000 0.451 456 L N 0.822 122.037 121.223 -0.013 0.000 2.046 456 L HA -0.128 4.212 4.340 0.000 0.000 0.208 456 L C 2.144 179.015 176.870 0.001 0.000 1.077 456 L CA 1.899 56.733 54.840 -0.009 0.000 0.747 456 L CB -0.862 41.192 42.059 -0.008 0.000 0.896 456 L HN 0.320 nan 8.230 nan 0.000 0.432 457 N N -1.294 117.410 118.700 0.006 0.000 2.381 457 N HA -0.142 4.598 4.740 0.000 0.000 0.182 457 N C 1.768 177.286 175.510 0.014 0.000 1.025 457 N CA 1.435 54.490 53.050 0.008 0.000 0.888 457 N CB -0.658 37.834 38.487 0.007 0.000 0.965 457 N HN 0.424 nan 8.380 nan 0.000 0.438 458 C N -0.671 118.645 119.300 0.026 0.000 2.468 458 C HA 0.203 4.663 4.460 0.000 0.000 0.277 458 C C 1.714 176.721 174.990 0.028 0.000 1.400 458 C CA 0.613 59.654 59.018 0.038 0.000 1.770 458 C CB -1.055 26.739 27.740 0.089 0.000 1.905 458 C HN 0.630 nan 8.230 nan 0.000 0.519 459 G N 0.597 109.407 108.800 0.016 0.000 2.131 459 G HA2 -0.137 3.823 3.960 0.000 0.000 0.223 459 G HA3 -0.137 3.823 3.960 0.000 0.000 0.223 459 G C -0.262 174.643 174.900 0.007 0.000 0.990 459 G CA 0.060 45.166 45.100 0.010 0.000 0.671 459 G HN 0.465 nan 8.290 nan 0.000 0.521 460 E N 0.147 120.347 120.200 -0.001 0.000 2.285 460 E HA 0.472 4.822 4.350 0.000 0.000 0.254 460 E C 0.125 176.698 176.600 -0.044 0.000 1.011 460 E CA -0.742 55.644 56.400 -0.023 0.000 0.873 460 E CB 0.635 30.304 29.700 -0.052 0.000 1.229 460 E HN 0.475 nan 8.360 nan 0.000 0.422 461 E N 1.568 121.734 120.200 -0.057 0.000 2.089 461 E HA 0.140 4.490 4.350 0.000 0.000 0.284 461 E C -1.769 174.787 176.600 -0.073 0.000 1.023 461 E CA -1.606 54.764 56.400 -0.049 0.000 0.819 461 E CB 0.986 30.668 29.700 -0.030 0.000 1.076 461 E HN 0.110 nan 8.360 nan 0.000 0.396 462 P HA -0.216 nan 4.420 nan 0.000 0.215 462 P C 1.214 178.486 177.300 -0.046 0.000 1.163 462 P CA 1.263 64.328 63.100 -0.058 0.000 0.894 462 P CB 0.299 31.979 31.700 -0.033 0.000 0.791 463 S N -1.079 114.604 115.700 -0.029 0.000 2.382 463 S HA -0.105 4.365 4.470 0.000 0.000 0.228 463 S C 1.955 176.547 174.600 -0.014 0.000 1.027 463 S CA 1.135 59.325 58.200 -0.016 0.000 0.991 463 S CB -1.083 62.111 63.200 -0.010 0.000 0.823 463 S HN -0.067 nan 8.310 nan 0.000 0.469 464 V N 1.175 121.077 119.914 -0.020 0.000 2.307 464 V HA -0.115 4.005 4.120 0.000 0.000 0.245 464 V C 2.297 178.393 176.094 0.004 0.000 1.045 464 V CA 1.404 63.700 62.300 -0.008 0.000 1.024 464 V CB -0.704 31.116 31.823 -0.006 0.000 0.651 464 V HN 0.329 nan 8.190 nan 0.000 0.449 465 V N 0.391 120.277 119.914 -0.046 0.000 2.295 465 V HA -0.247 3.873 4.120 0.000 0.000 0.246 465 V C 2.743 178.851 176.094 0.022 0.000 1.049 465 V CA 2.020 64.286 62.300 -0.055 0.000 1.024 465 V CB -1.204 30.384 31.823 -0.391 0.000 0.648 465 V HN 0.548 nan 8.190 nan 0.000 0.447 466 A N 0.411 123.225 122.820 -0.011 0.000 1.908 466 A HA -0.324 3.996 4.320 0.000 0.000 0.218 466 A C 2.067 179.678 177.584 0.045 0.000 1.181 466 A CA 2.511 54.559 52.037 0.019 0.000 0.627 466 A CB -0.921 18.082 19.000 0.004 0.000 0.818 466 A HN 0.627 nan 8.150 nan 0.000 0.445 467 N N -0.691 118.028 118.700 0.032 0.000 2.069 467 N HA -0.128 4.612 4.740 0.000 0.000 0.191 467 N C 1.720 177.258 175.510 0.047 0.000 1.031 467 N CA 2.394 55.462 53.050 0.030 0.000 0.852 467 N CB -0.435 38.060 38.487 0.014 0.000 1.018 467 N HN 0.402 nan 8.380 nan 0.000 0.423 468 T N -0.359 114.230 114.554 0.058 0.000 2.708 468 T HA -0.089 4.261 4.350 0.000 0.000 0.266 468 T C 1.968 176.779 174.700 0.185 0.000 1.037 468 T CA 1.351 63.481 62.100 0.051 0.000 1.146 468 T CB -0.487 68.337 68.868 -0.075 0.000 0.865 468 T HN 0.022 nan 8.240 nan 0.000 0.435 469 V N 1.638 121.699 119.914 0.244 0.000 2.295 469 V HA -0.185 3.935 4.120 0.000 0.000 0.246 469 V C 2.465 178.700 176.094 0.235 0.000 1.049 469 V CA 1.576 64.051 62.300 0.291 0.000 1.024 469 V CB -0.493 31.439 31.823 0.182 0.000 0.648 469 V HN 0.476 nan 8.190 nan 0.000 0.447 470 K N 0.180 120.661 120.400 0.136 0.000 2.209 470 K HA -0.111 4.209 4.320 0.000 0.000 0.204 470 K C 2.186 178.831 176.600 0.074 0.000 1.048 470 K CA 1.281 57.623 56.287 0.091 0.000 0.940 470 K CB -0.535 31.998 32.500 0.057 0.000 0.729 470 K HN 0.587 nan 8.250 nan 0.000 0.451 471 G N 1.163 110.006 108.800 0.072 0.000 2.422 471 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 471 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 471 G C 0.891 175.778 174.900 -0.022 0.000 1.140 471 G CA 0.848 45.958 45.100 0.016 0.000 0.775 471 G HN 0.391 nan 8.290 nan 0.000 0.545 472 G N -0.172 108.634 108.800 0.009 0.000 2.630 472 G HA2 0.503 4.463 3.960 0.000 0.000 0.223 472 G HA3 0.503 4.463 3.960 0.000 0.000 0.223 472 G C -0.557 174.354 174.900 0.018 0.000 1.434 472 G CA 0.387 45.410 45.100 -0.128 0.000 1.057 472 G HN 0.462 nan 8.290 nan 0.000 0.570 473 D N -4.075 116.352 120.400 0.044 0.000 2.713 473 D HA 0.497 5.137 4.640 0.000 0.000 0.306 473 D C 0.589 176.952 176.300 0.105 0.000 1.299 473 D CA 0.555 54.599 54.000 0.075 0.000 0.823 473 D CB 0.421 41.236 40.800 0.025 0.000 1.353 473 D HN 1.752 nan 8.370 nan 0.000 0.447 474 G N 0.498 109.347 108.800 0.080 0.000 2.556 474 G HA2 -0.346 3.614 3.960 0.000 0.000 0.283 474 G HA3 -0.346 3.614 3.960 0.000 0.000 0.283 474 G C 0.282 175.244 174.900 0.103 0.000 1.177 474 G CA 0.453 45.600 45.100 0.078 0.000 0.978 474 G HN 0.777 nan 8.290 nan 0.000 0.554 475 N N -0.074 118.691 118.700 0.107 0.000 2.370 475 N HA 0.221 4.962 4.740 0.000 0.000 0.198 475 N C 0.287 175.883 175.510 0.144 0.000 1.156 475 N CA -0.115 52.995 53.050 0.101 0.000 0.839 475 N CB 0.194 38.723 38.487 0.071 0.000 0.989 475 N HN 0.469 nan 8.380 nan 0.000 0.468 476 Y N 1.667 122.001 120.300 0.057 0.000 2.632 476 Y HA 0.258 4.808 4.550 0.000 0.000 0.329 476 Y C 0.686 176.657 175.900 0.118 0.000 1.174 476 Y CA 0.156 58.307 58.100 0.085 0.000 1.469 476 Y CB 0.045 38.550 38.460 0.076 0.000 1.242 476 Y HN -0.004 nan 8.280 nan 0.000 0.540 477 G N 4.211 112.814 108.800 -0.328 0.000 2.749 477 G HA2 0.296 4.256 3.960 0.000 0.000 0.300 477 G HA3 0.296 4.256 3.960 0.000 0.000 0.300 477 G C -2.457 172.313 174.900 -0.217 0.000 1.352 477 G CA -0.925 44.054 45.100 -0.202 0.000 0.789 477 G HN 0.514 nan 8.290 nan 0.000 0.509 478 Y N 1.412 121.539 120.300 -0.288 0.000 2.331 478 Y HA 0.557 5.107 4.550 0.000 0.000 0.338 478 Y C -0.082 175.645 175.900 -0.288 0.000 0.992 478 Y CA -1.375 56.456 58.100 -0.449 0.000 1.121 478 Y CB 1.560 39.732 38.460 -0.481 0.000 1.184 478 Y HN 0.416 nan 8.280 nan 0.000 0.469 479 N N 4.768 123.013 118.700 -0.759 0.000 2.439 479 N HA 0.180 4.920 4.740 0.000 0.000 0.243 479 N C 0.408 175.447 175.510 -0.785 0.000 1.088 479 N CA 0.543 53.260 53.050 -0.555 0.000 0.940 479 N CB 1.411 39.666 38.487 -0.386 0.000 1.180 479 N HN 0.922 nan 8.380 nan 0.000 0.505 480 A N 3.605 126.146 122.820 -0.466 0.000 2.067 480 A HA -0.018 4.302 4.320 0.000 0.000 0.219 480 A C 1.990 179.451 177.584 -0.204 0.000 1.158 480 A CA 1.544 53.412 52.037 -0.282 0.000 0.661 480 A CB -0.299 18.677 19.000 -0.041 0.000 0.801 480 A HN 0.699 nan 8.150 nan 0.000 0.452 481 A N -0.413 122.292 122.820 -0.191 0.000 1.929 481 A HA -0.016 4.304 4.320 0.000 0.000 0.216 481 A C 2.314 179.816 177.584 -0.137 0.000 1.176 481 A CA 2.202 54.163 52.037 -0.128 0.000 0.628 481 A CB -0.811 18.128 19.000 -0.102 0.000 0.816 481 A HN 0.723 nan 8.150 nan 0.000 0.444 482 T N -3.870 110.567 114.554 -0.195 0.000 3.014 482 T HA 0.197 4.548 4.350 0.000 0.000 0.250 482 T C 0.193 174.772 174.700 -0.201 0.000 1.060 482 T CA 0.625 62.627 62.100 -0.163 0.000 1.040 482 T CB -0.169 68.612 68.868 -0.145 0.000 0.971 482 T HN 0.530 nan 8.240 nan 0.000 0.497 483 E N 1.378 121.354 120.200 -0.373 0.000 2.340 483 E HA -0.120 4.230 4.350 0.000 0.000 0.240 483 E C -0.962 175.440 176.600 -0.330 0.000 1.154 483 E CA 0.463 56.614 56.400 -0.414 0.000 0.717 483 E CB -1.390 28.280 29.700 -0.049 0.000 1.250 483 E HN 0.650 nan 8.360 nan 0.000 0.386 484 E N -0.146 119.753 120.200 -0.501 0.000 2.340 484 E HA 0.394 4.744 4.350 0.000 0.000 0.273 484 E C -0.503 175.909 176.600 -0.314 0.000 0.891 484 E CA -0.744 55.523 56.400 -0.220 0.000 0.757 484 E CB 1.059 30.699 29.700 -0.101 0.000 1.231 484 E HN 0.048 nan 8.360 nan 0.000 0.439 485 Y N 0.156 120.438 120.300 -0.030 0.000 2.326 485 Y HA 0.604 5.154 4.550 0.000 0.000 0.324 485 Y C 1.283 177.131 175.900 -0.087 0.000 1.291 485 Y CA 0.677 58.716 58.100 -0.100 0.000 1.348 485 Y CB 1.473 39.906 38.460 -0.045 0.000 1.294 485 Y HN 0.682 nan 8.280 nan 0.000 0.525 486 G N 0.490 109.284 108.800 -0.010 0.000 2.323 486 G HA2 -0.009 3.951 3.960 0.000 0.000 0.291 486 G HA3 -0.009 3.951 3.960 0.000 0.000 0.291 486 G C -1.895 173.043 174.900 0.063 0.000 1.278 486 G CA -1.169 43.984 45.100 0.088 0.000 0.860 486 G HN 0.525 nan 8.290 nan 0.000 0.504 487 N N 1.106 119.859 118.700 0.088 0.000 2.406 487 N HA 0.147 4.887 4.740 0.000 0.000 0.251 487 N C 1.714 177.239 175.510 0.025 0.000 1.069 487 N CA -0.558 52.541 53.050 0.081 0.000 0.947 487 N CB 0.864 39.399 38.487 0.081 0.000 1.111 487 N HN 0.370 nan 8.380 nan 0.000 0.497 488 M N 3.369 122.976 119.600 0.011 0.000 2.144 488 M HA -0.178 4.302 4.480 0.000 0.000 0.260 488 M C 1.585 177.884 176.300 -0.002 0.000 1.067 488 M CA 1.140 56.433 55.300 -0.011 0.000 1.095 488 M CB -0.612 31.983 32.600 -0.008 0.000 1.365 488 M HN 0.542 nan 8.290 nan 0.000 0.406 489 I N 0.457 121.035 120.570 0.014 0.000 2.163 489 I HA -0.239 3.931 4.170 0.000 0.000 0.240 489 I C 1.911 178.033 176.117 0.009 0.000 1.081 489 I CA 1.389 62.696 61.300 0.012 0.000 1.353 489 I CB -1.703 36.309 38.000 0.020 0.000 1.054 489 I HN 0.219 nan 8.210 nan 0.000 0.407 490 D N 0.688 121.096 120.400 0.014 0.000 2.182 490 D HA -0.165 4.475 4.640 0.000 0.000 0.201 490 D C 2.177 178.478 176.300 0.001 0.000 0.986 490 D CA 1.184 55.191 54.000 0.012 0.000 0.847 490 D CB -0.178 40.634 40.800 0.020 0.000 0.942 490 D HN 0.351 nan 8.370 nan 0.000 0.467 491 M N -0.851 118.745 119.600 -0.007 0.000 2.618 491 M HA 0.146 4.626 4.480 0.000 0.000 0.240 491 M C 1.037 177.323 176.300 -0.024 0.000 1.123 491 M CA 0.476 55.763 55.300 -0.022 0.000 1.060 491 M CB 0.499 33.073 32.600 -0.042 0.000 1.535 491 M HN 0.055 nan 8.290 nan 0.000 0.507 492 G N 2.144 110.935 108.800 -0.015 0.000 2.176 492 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 492 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 492 G C -0.026 174.864 174.900 -0.017 0.000 1.024 492 G CA -0.203 44.889 45.100 -0.013 0.000 0.755 492 G HN 0.532 nan 8.290 nan 0.000 0.507 493 I N 1.066 121.624 120.570 -0.021 0.000 2.313 493 I HA 0.473 4.643 4.170 0.000 0.000 0.286 493 I C 0.434 176.544 176.117 -0.011 0.000 1.091 493 I CA -0.449 60.837 61.300 -0.023 0.000 1.216 493 I CB 0.415 38.391 38.000 -0.040 0.000 1.434 493 I HN 0.014 nan 8.210 nan 0.000 0.487 494 L N 4.709 125.929 121.223 -0.004 0.000 2.354 494 L HA 0.682 5.022 4.340 0.000 0.000 0.264 494 L C -1.047 175.828 176.870 0.007 0.000 1.008 494 L CA -0.954 53.889 54.840 0.004 0.000 0.819 494 L CB 2.189 44.252 42.059 0.006 0.000 1.339 494 L HN 0.281 nan 8.230 nan 0.000 0.420 495 D N 0.984 121.392 120.400 0.012 0.000 2.498 495 D HA 0.395 5.035 4.640 0.000 0.000 0.247 495 D C -2.642 173.671 176.300 0.021 0.000 1.070 495 D CA -1.493 52.517 54.000 0.017 0.000 0.842 495 D CB 2.461 43.271 40.800 0.018 0.000 1.361 495 D HN 0.138 nan 8.370 nan 0.000 0.484 496 P HA 0.091 nan 4.420 nan 0.000 0.271 496 P C 0.812 178.128 177.300 0.028 0.000 1.233 496 P CA -0.010 63.107 63.100 0.028 0.000 0.764 496 P CB 0.592 32.316 31.700 0.039 0.000 0.825 497 T N 2.526 117.094 114.554 0.022 0.000 2.802 497 T HA -0.240 4.110 4.350 0.000 0.000 0.269 497 T C 1.582 176.297 174.700 0.024 0.000 1.062 497 T CA 1.376 63.489 62.100 0.021 0.000 1.133 497 T CB -0.251 68.626 68.868 0.016 0.000 0.852 497 T HN 0.495 nan 8.240 nan 0.000 0.485 498 K N 0.676 121.093 120.400 0.028 0.000 2.097 498 K HA -0.049 4.271 4.320 0.000 0.000 0.205 498 K C 2.424 179.055 176.600 0.051 0.000 1.050 498 K CA 1.206 57.514 56.287 0.035 0.000 0.938 498 K CB -0.264 32.256 32.500 0.033 0.000 0.718 498 K HN 0.330 nan 8.250 nan 0.000 0.442 499 V N 0.267 120.214 119.914 0.055 0.000 2.488 499 V HA -0.129 3.991 4.120 0.000 0.000 0.246 499 V C 1.668 177.796 176.094 0.055 0.000 1.046 499 V CA 2.231 64.569 62.300 0.064 0.000 1.053 499 V CB -0.380 31.478 31.823 0.059 0.000 0.679 499 V HN 0.309 nan 8.190 nan 0.000 0.458 500 T N 0.600 115.179 114.554 0.041 0.000 2.746 500 T HA -0.159 4.191 4.350 0.000 0.000 0.267 500 T C 1.957 176.677 174.700 0.033 0.000 1.039 500 T CA 2.060 64.181 62.100 0.034 0.000 1.142 500 T CB -0.365 68.519 68.868 0.026 0.000 0.866 500 T HN 0.597 nan 8.240 nan 0.000 0.444 501 R N 0.894 121.411 120.500 0.028 0.000 2.081 501 R HA -0.078 4.262 4.340 0.000 0.000 0.235 501 R C 2.519 178.827 176.300 0.014 0.000 1.131 501 R CA 1.715 57.823 56.100 0.012 0.000 0.960 501 R CB -0.328 29.975 30.300 0.005 0.000 0.856 501 R HN 0.237 nan 8.270 nan 0.000 0.436 502 S N 0.603 116.336 115.700 0.055 0.000 2.368 502 S HA -0.105 4.365 4.470 0.000 0.000 0.225 502 S C 2.022 176.732 174.600 0.184 0.000 1.030 502 S CA 1.076 59.349 58.200 0.123 0.000 0.999 502 S CB -0.238 63.090 63.200 0.213 0.000 0.844 502 S HN 0.570 nan 8.310 nan 0.000 0.459 503 A N 1.611 124.509 122.820 0.131 0.000 1.865 503 A HA -0.113 4.207 4.320 0.000 0.000 0.217 503 A C 2.151 179.791 177.584 0.093 0.000 1.191 503 A CA 1.635 53.743 52.037 0.117 0.000 0.623 503 A CB -0.876 18.166 19.000 0.069 0.000 0.826 503 A HN 0.410 nan 8.150 nan 0.000 0.444 504 L N -0.163 121.090 121.223 0.049 0.000 1.994 504 L HA -0.219 4.121 4.340 0.000 0.000 0.208 504 L C 2.584 179.452 176.870 -0.003 0.000 1.071 504 L CA 2.474 57.327 54.840 0.022 0.000 0.745 504 L CB -0.786 41.277 42.059 0.007 0.000 0.892 504 L HN 0.533 nan 8.230 nan 0.000 0.431 505 Q N -1.916 117.850 119.800 -0.057 0.000 2.084 505 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 505 Q C 2.153 178.047 176.000 -0.177 0.000 0.978 505 Q CA 2.001 57.710 55.803 -0.156 0.000 0.844 505 Q CB -0.325 28.249 28.738 -0.273 0.000 0.898 505 Q HN 0.527 nan 8.270 nan 0.000 0.426 506 Y N 0.199 120.502 120.300 0.005 0.000 2.263 506 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 506 Y C 2.372 178.274 175.900 0.004 0.000 1.130 506 Y CA 0.856 58.959 58.100 0.004 0.000 1.179 506 Y CB -0.559 37.903 38.460 0.004 0.000 0.998 506 Y HN 0.126 nan 8.280 nan 0.000 0.532 507 A N 0.139 123.046 122.820 0.145 0.000 1.858 507 A HA -0.159 4.161 4.320 0.000 0.000 0.216 507 A C 2.462 180.078 177.584 0.054 0.000 1.190 507 A CA 2.049 54.137 52.037 0.085 0.000 0.617 507 A CB -1.284 17.753 19.000 0.060 0.000 0.827 507 A HN 0.380 nan 8.150 nan 0.000 0.443 508 A N -0.915 121.922 122.820 0.030 0.000 1.972 508 A HA -0.070 4.250 4.320 0.000 0.000 0.219 508 A C 2.460 180.052 177.584 0.013 0.000 1.169 508 A CA 2.135 54.179 52.037 0.012 0.000 0.635 508 A CB -0.875 18.121 19.000 -0.006 0.000 0.810 508 A HN 0.602 nan 8.150 nan 0.000 0.446 509 S N -0.525 115.184 115.700 0.015 0.000 2.348 509 S HA -0.130 4.340 4.470 0.000 0.000 0.221 509 S C 1.891 176.518 174.600 0.044 0.000 1.033 509 S CA 1.816 60.029 58.200 0.022 0.000 1.010 509 S CB -0.467 62.750 63.200 0.027 0.000 0.891 509 S HN 0.304 nan 8.310 nan 0.000 0.442 510 V N 2.144 122.098 119.914 0.066 0.000 2.453 510 V HA -0.004 4.117 4.120 0.000 0.000 0.247 510 V C 2.882 178.998 176.094 0.036 0.000 1.048 510 V CA 1.495 63.828 62.300 0.054 0.000 1.049 510 V CB -1.340 30.520 31.823 0.060 0.000 0.672 510 V HN 0.606 nan 8.190 nan 0.000 0.457 511 A N 0.822 123.662 122.820 0.033 0.000 1.933 511 A HA -0.091 4.229 4.320 0.000 0.000 0.218 511 A C 2.416 180.012 177.584 0.019 0.000 1.175 511 A CA 1.912 53.963 52.037 0.024 0.000 0.628 511 A CB -1.169 17.844 19.000 0.022 0.000 0.814 511 A HN 0.517 nan 8.150 nan 0.000 0.444 512 G N -0.220 108.590 108.800 0.018 0.000 2.422 512 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 512 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 512 G C 1.546 176.455 174.900 0.015 0.000 1.146 512 G CA 1.032 46.140 45.100 0.014 0.000 0.769 512 G HN 0.439 nan 8.290 nan 0.000 0.547 513 L N -0.296 120.939 121.223 0.019 0.000 2.056 513 L HA -0.003 4.337 4.340 0.000 0.000 0.207 513 L C 3.114 179.994 176.870 0.017 0.000 1.078 513 L CA 0.897 55.748 54.840 0.019 0.000 0.749 513 L CB -0.335 41.738 42.059 0.022 0.000 0.901 513 L HN 0.219 nan 8.230 nan 0.000 0.433 514 M N -0.472 119.139 119.600 0.019 0.000 2.117 514 M HA -0.212 4.268 4.480 0.000 0.000 0.262 514 M C 2.311 178.620 176.300 0.015 0.000 1.065 514 M CA 1.833 57.144 55.300 0.017 0.000 1.114 514 M CB -0.364 32.247 32.600 0.018 0.000 1.361 514 M HN 0.202 nan 8.290 nan 0.000 0.408 515 I N 0.040 120.618 120.570 0.015 0.000 2.454 515 I HA -0.218 3.952 4.170 0.000 0.000 0.254 515 I C 1.735 177.860 176.117 0.014 0.000 1.156 515 I CA 1.433 62.741 61.300 0.013 0.000 1.433 515 I CB -0.476 37.531 38.000 0.012 0.000 1.082 515 I HN 0.400 nan 8.210 nan 0.000 0.432 516 T N -3.369 111.194 114.554 0.014 0.000 3.214 516 T HA 0.171 4.521 4.350 0.000 0.000 0.264 516 T C 0.467 175.177 174.700 0.017 0.000 1.012 516 T CA -0.330 61.779 62.100 0.016 0.000 0.901 516 T CB -0.352 68.525 68.868 0.014 0.000 1.070 516 T HN -0.080 nan 8.240 nan 0.000 0.561 517 T N 2.290 116.853 114.554 0.016 0.000 2.771 517 T HA 0.318 4.668 4.350 0.000 0.000 0.291 517 T C 0.613 175.322 174.700 0.015 0.000 0.954 517 T CA -0.514 61.594 62.100 0.013 0.000 1.045 517 T CB 1.560 70.433 68.868 0.009 0.000 0.917 517 T HN 0.099 nan 8.240 nan 0.000 0.484 518 E N 0.605 120.817 120.200 0.020 0.000 2.413 518 E HA 0.163 4.513 4.350 0.000 0.000 0.203 518 E C 0.232 176.842 176.600 0.017 0.000 0.957 518 E CA 0.154 56.582 56.400 0.047 0.000 0.950 518 E CB 0.665 30.417 29.700 0.087 0.000 0.957 518 E HN 0.596 nan 8.360 nan 0.000 0.497 519 C N 0.449 119.705 119.300 -0.073 0.000 2.985 519 C HA 0.685 5.145 4.460 0.000 0.000 0.314 519 C C -1.358 173.521 174.990 -0.185 0.000 1.215 519 C CA -0.665 58.186 59.018 -0.277 0.000 1.414 519 C CB 0.509 28.014 27.740 -0.392 0.000 1.842 519 C HN 0.109 nan 8.230 nan 0.000 0.477 520 M N 4.795 124.278 119.600 -0.195 0.000 2.395 520 M HA 0.626 5.106 4.480 0.000 0.000 0.307 520 M C -1.132 175.216 176.300 0.081 0.000 1.091 520 M CA -0.603 54.705 55.300 0.014 0.000 0.919 520 M CB 2.146 34.863 32.600 0.196 0.000 1.662 520 M HN 0.417 nan 8.290 nan 0.000 0.440 521 V N 1.199 121.143 119.914 0.050 0.000 2.588 521 V HA 0.778 4.898 4.120 0.000 0.000 0.304 521 V C -0.357 175.703 176.094 -0.056 0.000 1.042 521 V CA -0.415 61.898 62.300 0.023 0.000 0.877 521 V CB 2.017 33.829 31.823 -0.020 0.000 0.996 521 V HN 0.961 nan 8.190 nan 0.000 0.425 522 T N 1.798 116.276 114.554 -0.128 0.000 2.792 522 T HA 0.400 4.750 4.350 0.000 0.000 0.303 522 T C -1.444 173.151 174.700 -0.175 0.000 1.310 522 T CA -0.537 61.417 62.100 -0.244 0.000 1.007 522 T CB 1.917 70.452 68.868 -0.554 0.000 1.335 522 T HN 0.647 nan 8.240 nan 0.000 0.504 523 D N 1.625 121.932 120.400 -0.155 0.000 2.399 523 D HA 0.307 4.947 4.640 0.000 0.000 0.241 523 D C -0.051 176.190 176.300 -0.099 0.000 1.133 523 D CA -0.115 53.826 54.000 -0.098 0.000 0.890 523 D CB 0.435 41.187 40.800 -0.080 0.000 1.201 523 D HN 0.250 nan 8.370 nan 0.000 0.432 524 L N 4.089 125.285 121.223 -0.046 0.000 2.416 524 L HA 0.192 4.532 4.340 0.000 0.000 0.272 524 L C -1.760 175.093 176.870 -0.029 0.000 1.161 524 L CA -1.447 53.382 54.840 -0.019 0.000 0.845 524 L CB 0.269 42.331 42.059 0.004 0.000 1.119 524 L HN 0.285 nan 8.230 nan 0.000 0.464 525 P HA 0.035 nan 4.420 nan 0.000 0.245 525 P C -0.942 176.351 177.300 -0.011 0.000 1.670 525 P CA 0.393 63.481 63.100 -0.021 0.000 1.146 525 P CB -0.106 31.591 31.700 -0.005 0.000 1.954 526 K N 0.000 120.391 120.400 -0.015 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 526 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543