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 2jba_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARRILVVEDE APIREMVCFV LEQNGFQPVE AEDYDSAVNQ LNEPWPDLIL DATA SEQUENCE LAWMLPGGSG IQFIKHLRRE SMTRDIPVVM LTARGEEEDR VRGLETGADD DATA SEQUENCE CITKPFSPKE LVARIKAVMR RISPM 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 0.000 177.620 177.584 0.061 0.000 1.274 2 A CA 0.000 52.058 52.037 0.034 0.000 0.836 2 A CB 0.000 19.027 19.000 0.044 0.000 0.831 3 R N 0.807 121.351 120.500 0.073 0.000 2.698 3 R HA 0.175 4.524 4.340 0.014 0.000 0.422 3 R C 0.186 176.624 176.300 0.230 0.000 1.073 3 R CA -0.428 55.775 56.100 0.171 0.000 1.054 3 R CB 1.072 31.347 30.300 -0.042 0.000 1.373 3 R HN 0.602 nan 8.270 nan 0.000 0.593 4 R N 1.882 122.470 120.500 0.146 0.000 2.248 4 R HA 0.236 4.585 4.340 0.014 0.000 0.328 4 R C -0.510 175.853 176.300 0.105 0.000 1.067 4 R CA -0.052 56.116 56.100 0.114 0.000 0.924 4 R CB 0.503 30.852 30.300 0.081 0.000 1.013 4 R HN 0.018 nan 8.270 nan 0.000 0.454 5 I N 6.485 127.102 120.570 0.079 0.000 2.382 5 I HA 0.175 4.354 4.170 0.014 0.000 0.286 5 I C -0.515 175.607 176.117 0.008 0.000 1.002 5 I CA -1.111 60.201 61.300 0.020 0.000 1.135 5 I CB 1.197 39.161 38.000 -0.061 0.000 1.288 5 I HN 0.551 nan 8.210 nan 0.000 0.448 6 L N 8.436 129.666 121.223 0.012 0.000 2.278 6 L HA 0.335 4.683 4.340 0.014 0.000 0.287 6 L C -0.269 176.581 176.870 -0.033 0.000 1.072 6 L CA 0.028 54.867 54.840 -0.001 0.000 0.819 6 L CB 1.020 43.097 42.059 0.030 0.000 1.176 6 L HN 0.323 nan 8.230 nan 0.000 0.435 7 V N 6.730 126.619 119.914 -0.042 0.000 2.288 7 V HA 0.226 4.354 4.120 0.014 0.000 0.266 7 V C -0.036 176.011 176.094 -0.079 0.000 1.048 7 V CA -0.618 61.653 62.300 -0.049 0.000 0.842 7 V CB 0.938 32.749 31.823 -0.020 0.000 1.064 7 V HN 0.502 nan 8.190 nan 0.000 0.472 8 V N 4.221 124.062 119.914 -0.122 0.000 2.284 8 V HA 0.485 4.614 4.120 0.014 0.000 0.260 8 V C -0.019 175.997 176.094 -0.129 0.000 1.084 8 V CA -0.165 62.021 62.300 -0.190 0.000 0.894 8 V CB 0.628 32.233 31.823 -0.364 0.000 1.119 8 V HN 0.920 nan 8.190 nan 0.000 0.484 9 E N 3.119 123.270 120.200 -0.081 0.000 2.287 9 E HA 0.286 4.645 4.350 0.014 0.000 0.274 9 E C 0.245 176.828 176.600 -0.029 0.000 0.896 9 E CA -0.532 55.846 56.400 -0.037 0.000 0.788 9 E CB 1.634 31.331 29.700 -0.005 0.000 1.244 9 E HN 0.490 nan 8.360 nan 0.000 0.408 10 D N 3.057 123.447 120.400 -0.017 0.000 2.323 10 D HA -0.058 4.591 4.640 0.014 0.000 0.209 10 D C -0.317 175.980 176.300 -0.005 0.000 0.973 10 D CA 0.207 54.201 54.000 -0.010 0.000 0.874 10 D CB 0.287 41.087 40.800 -0.000 0.000 0.930 10 D HN 0.355 nan 8.370 nan 0.000 0.521 11 E N 0.804 121.004 120.200 -0.001 0.000 2.070 11 E HA 0.291 4.650 4.350 0.014 0.000 0.282 11 E C 0.748 177.342 176.600 -0.010 0.000 1.104 11 E CA -0.169 56.228 56.400 -0.005 0.000 0.876 11 E CB 1.565 31.262 29.700 -0.005 0.000 1.055 11 E HN 0.208 nan 8.360 nan 0.000 0.401 12 A N 7.335 130.148 122.820 -0.011 0.000 1.883 12 A HA -0.139 4.190 4.320 0.014 0.000 0.217 12 A C -0.356 177.220 177.584 -0.014 0.000 1.186 12 A CA 1.175 53.206 52.037 -0.010 0.000 0.624 12 A CB -1.097 17.897 19.000 -0.010 0.000 0.822 12 A HN 0.434 nan 8.150 nan 0.000 0.444 13 P HA -0.129 nan 4.420 nan 0.000 0.217 13 P C 1.514 178.792 177.300 -0.037 0.000 1.150 13 P CA 1.058 64.138 63.100 -0.033 0.000 0.832 13 P CB -0.215 31.460 31.700 -0.041 0.000 0.787 14 I N -0.339 120.207 120.570 -0.040 0.000 2.202 14 I HA -0.182 3.997 4.170 0.014 0.000 0.242 14 I C 3.007 179.125 176.117 0.001 0.000 1.091 14 I CA 1.208 62.479 61.300 -0.048 0.000 1.368 14 I CB -0.550 37.416 38.000 -0.057 0.000 1.058 14 I HN -0.124 nan 8.210 nan 0.000 0.410 15 R N 1.334 121.839 120.500 0.009 0.000 2.091 15 R HA -0.204 4.145 4.340 0.014 0.000 0.238 15 R C 2.125 178.448 176.300 0.039 0.000 1.136 15 R CA 1.802 57.916 56.100 0.024 0.000 0.959 15 R CB -0.101 30.203 30.300 0.006 0.000 0.856 15 R HN 0.406 nan 8.270 nan 0.000 0.437 16 E N -0.174 120.044 120.200 0.030 0.000 2.106 16 E HA -0.212 4.146 4.350 0.014 0.000 0.192 16 E C 1.908 178.558 176.600 0.085 0.000 0.984 16 E CA 1.235 57.665 56.400 0.050 0.000 0.806 16 E CB -0.094 29.620 29.700 0.024 0.000 0.750 16 E HN 0.230 nan 8.360 nan 0.000 0.458 17 M N 0.679 120.311 119.600 0.053 0.000 2.117 17 M HA -0.138 4.351 4.480 0.014 0.000 0.262 17 M C 2.113 178.513 176.300 0.166 0.000 1.065 17 M CA 1.306 56.654 55.300 0.081 0.000 1.114 17 M CB -0.181 32.420 32.600 0.002 0.000 1.361 17 M HN -0.074 nan 8.290 nan 0.000 0.408 18 V N -0.871 119.129 119.914 0.144 0.000 2.343 18 V HA -0.345 3.784 4.120 0.014 0.000 0.247 18 V C 2.472 178.643 176.094 0.129 0.000 1.051 18 V CA 1.962 64.366 62.300 0.173 0.000 1.036 18 V CB -0.978 30.943 31.823 0.163 0.000 0.654 18 V HN 0.639 nan 8.190 nan 0.000 0.451 19 C N -0.765 118.605 119.300 0.116 0.000 2.429 19 C HA -0.174 4.295 4.460 0.014 0.000 0.277 19 C C 2.537 177.604 174.990 0.128 0.000 1.262 19 C CA 1.180 60.257 59.018 0.098 0.000 1.733 19 C CB -1.192 26.601 27.740 0.088 0.000 2.010 19 C HN 0.649 nan 8.230 nan 0.000 0.483 20 F N 1.469 121.442 119.950 0.039 0.000 2.095 20 F HA -0.169 4.367 4.527 0.014 0.000 0.298 20 F C 2.275 178.109 175.800 0.057 0.000 1.104 20 F CA 1.906 59.931 58.000 0.042 0.000 1.232 20 F CB -0.496 38.523 39.000 0.032 0.000 0.987 20 F HN 0.019 nan 8.300 nan 0.000 0.475 21 V N 0.784 120.824 119.914 0.211 0.000 2.332 21 V HA -0.327 3.801 4.120 0.014 0.000 0.248 21 V C 2.465 178.584 176.094 0.041 0.000 1.055 21 V CA 2.076 64.450 62.300 0.123 0.000 1.038 21 V CB -0.766 31.166 31.823 0.181 0.000 0.651 21 V HN 0.379 nan 8.190 nan 0.000 0.450 22 L N -0.463 120.787 121.223 0.045 0.000 2.017 22 L HA -0.208 4.140 4.340 0.014 0.000 0.208 22 L C 2.573 179.529 176.870 0.143 0.000 1.073 22 L CA 1.771 56.662 54.840 0.085 0.000 0.745 22 L CB -0.718 41.340 42.059 -0.003 0.000 0.894 22 L HN 0.350 nan 8.230 nan 0.000 0.432 23 E N -0.267 119.941 120.200 0.014 0.000 2.070 23 E HA -0.263 4.096 4.350 0.014 0.000 0.197 23 E C 2.186 178.725 176.600 -0.100 0.000 1.004 23 E CA 1.238 57.608 56.400 -0.051 0.000 0.805 23 E CB -0.057 29.565 29.700 -0.131 0.000 0.744 23 E HN 0.411 nan 8.360 nan 0.000 0.451 24 Q N -0.039 119.645 119.800 -0.194 0.000 2.435 24 Q HA 0.024 4.373 4.340 0.014 0.000 0.207 24 Q C 0.757 176.722 176.000 -0.059 0.000 0.956 24 Q CA 0.566 56.255 55.803 -0.191 0.000 0.917 24 Q CB 0.192 28.740 28.738 -0.316 0.000 0.997 24 Q HN 0.305 nan 8.270 nan 0.000 0.497 25 N N -0.627 118.093 118.700 0.033 0.000 2.234 25 N HA 0.114 4.862 4.740 0.014 0.000 0.227 25 N C 0.351 175.848 175.510 -0.021 0.000 1.151 25 N CA 0.592 53.696 53.050 0.090 0.000 0.865 25 N CB 1.429 40.065 38.487 0.247 0.000 1.066 25 N HN 0.296 nan 8.380 nan 0.000 0.515 26 G N 0.720 109.474 108.800 -0.076 0.000 2.141 26 G HA2 -0.254 3.714 3.960 0.014 0.000 0.242 26 G HA3 -0.254 3.714 3.960 0.014 0.000 0.242 26 G C -0.107 174.593 174.900 -0.333 0.000 0.982 26 G CA -0.169 44.797 45.100 -0.224 0.000 0.662 26 G HN 0.237 nan 8.290 nan 0.000 0.527 27 F N -0.170 119.758 119.950 -0.036 0.000 2.411 27 F HA 0.701 5.237 4.527 0.015 0.000 0.324 27 F C 0.787 176.571 175.800 -0.026 0.000 1.086 27 F CA -0.762 57.223 58.000 -0.025 0.000 1.028 27 F CB 1.236 40.224 39.000 -0.021 0.000 1.284 27 F HN -0.075 nan 8.300 nan 0.000 0.501 28 Q N 2.701 122.623 119.800 0.204 0.000 2.506 28 Q HA 0.313 4.662 4.340 0.014 0.000 0.242 28 Q C -2.590 173.466 176.000 0.093 0.000 1.060 28 Q CA -2.015 53.850 55.803 0.103 0.000 0.826 28 Q CB 0.888 29.663 28.738 0.063 0.000 1.169 28 Q HN 0.136 nan 8.270 nan 0.000 0.521 29 P HA 0.199 nan 4.420 nan 0.000 0.282 29 P C -0.779 176.536 177.300 0.026 0.000 1.249 29 P CA -0.381 62.744 63.100 0.042 0.000 0.806 29 P CB 1.509 33.231 31.700 0.036 0.000 0.984 30 V N 2.603 122.525 119.914 0.012 0.000 2.531 30 V HA 0.247 4.376 4.120 0.014 0.000 0.301 30 V C 0.389 176.476 176.094 -0.012 0.000 1.034 30 V CA -0.699 61.601 62.300 -0.000 0.000 0.865 30 V CB 1.547 33.367 31.823 -0.005 0.000 0.995 30 V HN 0.492 nan 8.190 nan 0.000 0.424 31 E N 2.844 123.036 120.200 -0.013 0.000 2.338 31 E HA 0.598 4.956 4.350 0.014 0.000 0.272 31 E C -0.135 176.439 176.600 -0.044 0.000 1.029 31 E CA -0.224 56.163 56.400 -0.022 0.000 0.872 31 E CB 1.526 31.218 29.700 -0.013 0.000 1.015 31 E HN 0.825 nan 8.360 nan 0.000 0.417 32 A N 3.014 125.795 122.820 -0.065 0.000 2.457 32 A HA 0.148 4.477 4.320 0.014 0.000 0.283 32 A C 0.395 177.923 177.584 -0.093 0.000 1.166 32 A CA -0.701 51.278 52.037 -0.096 0.000 0.740 32 A CB 0.393 19.299 19.000 -0.157 0.000 1.181 32 A HN 0.809 nan 8.150 nan 0.000 0.446 33 E N 1.495 121.656 120.200 -0.065 0.000 2.478 33 E HA 0.116 4.474 4.350 0.014 0.000 0.194 33 E C -0.075 176.499 176.600 -0.043 0.000 1.045 33 E CA 0.825 57.198 56.400 -0.046 0.000 0.868 33 E CB 0.013 29.697 29.700 -0.027 0.000 0.885 33 E HN 0.673 nan 8.360 nan 0.000 0.505 34 D N -1.890 118.475 120.400 -0.057 0.000 2.692 34 D HA 0.002 4.650 4.640 0.014 0.000 0.303 34 D C 0.073 176.346 176.300 -0.046 0.000 1.278 34 D CA -0.873 53.112 54.000 -0.024 0.000 0.852 34 D CB -0.202 40.604 40.800 0.011 0.000 1.375 34 D HN -0.128 nan 8.370 nan 0.000 0.453 35 Y N 0.387 120.625 120.300 -0.104 0.000 2.114 35 Y HA -0.144 4.415 4.550 0.016 0.000 0.284 35 Y C 1.443 177.294 175.900 -0.082 0.000 1.143 35 Y CA 2.185 60.214 58.100 -0.118 0.000 1.135 35 Y CB -0.133 38.298 38.460 -0.047 0.000 0.980 35 Y HN 0.352 nan 8.280 nan 0.000 0.499 36 D N -0.800 119.667 120.400 0.111 0.000 2.144 36 D HA -0.150 4.499 4.640 0.014 0.000 0.199 36 D C 2.341 178.612 176.300 -0.048 0.000 0.984 36 D CA 1.534 55.560 54.000 0.044 0.000 0.834 36 D CB -0.264 40.582 40.800 0.078 0.000 0.955 36 D HN 0.300 nan 8.370 nan 0.000 0.465 37 S N 0.254 115.917 115.700 -0.061 0.000 2.382 37 S HA -0.144 4.334 4.470 0.014 0.000 0.228 37 S C 2.061 176.593 174.600 -0.114 0.000 1.027 37 S CA 1.105 59.260 58.200 -0.074 0.000 0.991 37 S CB -0.172 62.988 63.200 -0.067 0.000 0.823 37 S HN 0.375 nan 8.310 nan 0.000 0.469 38 A N 1.120 123.811 122.820 -0.214 0.000 1.873 38 A HA -0.009 4.320 4.320 0.014 0.000 0.215 38 A C 2.328 179.885 177.584 -0.044 0.000 1.186 38 A CA 1.331 53.204 52.037 -0.273 0.000 0.616 38 A CB -0.921 17.603 19.000 -0.794 0.000 0.823 38 A HN 0.328 nan 8.150 nan 0.000 0.442 39 V N 1.288 121.155 119.914 -0.078 0.000 2.392 39 V HA -0.251 3.877 4.120 0.014 0.000 0.249 39 V C 1.882 177.981 176.094 0.009 0.000 1.059 39 V CA 2.094 64.382 62.300 -0.020 0.000 1.051 39 V CB -0.952 30.744 31.823 -0.212 0.000 0.658 39 V HN 0.548 nan 8.190 nan 0.000 0.455 40 N N -0.196 118.490 118.700 -0.023 0.000 2.550 40 N HA -0.077 4.672 4.740 0.014 0.000 0.186 40 N C 1.576 177.062 175.510 -0.041 0.000 1.110 40 N CA 0.570 53.605 53.050 -0.024 0.000 0.912 40 N CB -0.062 38.408 38.487 -0.028 0.000 0.968 40 N HN 0.491 nan 8.380 nan 0.000 0.448 41 Q N -0.088 119.696 119.800 -0.026 0.000 2.282 41 Q HA 0.224 4.572 4.340 0.014 0.000 0.206 41 Q C 0.150 176.119 176.000 -0.050 0.000 0.878 41 Q CA -0.017 55.760 55.803 -0.045 0.000 0.944 41 Q CB 0.583 29.307 28.738 -0.022 0.000 1.100 41 Q HN 0.368 nan 8.270 nan 0.000 0.509 42 L N 2.962 124.187 121.223 0.003 0.000 2.423 42 L HA 0.124 4.472 4.340 0.014 0.000 0.249 42 L C -0.559 176.146 176.870 -0.275 0.000 1.276 42 L CA -0.258 54.620 54.840 0.063 0.000 1.199 42 L CB -0.827 41.374 42.059 0.237 0.000 1.407 42 L HN 0.137 nan 8.230 nan 0.000 0.410 43 N N -1.474 116.707 118.700 -0.866 0.000 3.227 43 N HA 0.192 4.941 4.740 0.014 0.000 0.241 43 N C -1.042 173.546 175.510 -1.537 0.000 1.480 43 N CA -0.998 51.168 53.050 -1.473 0.000 0.886 43 N CB 0.571 38.705 38.487 -0.588 0.000 1.406 43 N HN -0.122 nan 8.380 nan 0.000 0.514 44 E N 0.988 120.423 120.200 -1.275 0.000 2.465 44 E HA 0.133 4.491 4.350 0.014 0.000 0.260 44 E C -1.946 174.418 176.600 -0.393 0.000 0.980 44 E CA -0.708 55.255 56.400 -0.729 0.000 0.927 44 E CB -0.030 29.507 29.700 -0.271 0.000 0.934 44 E HN 0.447 nan 8.360 nan 0.000 0.459 45 P HA 0.137 nan 4.420 nan 0.000 0.286 45 P C -0.752 176.439 177.300 -0.180 0.000 1.269 45 P CA -0.391 62.606 63.100 -0.170 0.000 0.787 45 P CB 0.264 31.938 31.700 -0.043 0.000 0.920 46 W N 4.377 125.685 121.300 0.012 0.000 2.181 46 W HA 0.240 4.908 4.660 0.013 0.000 0.335 46 W C -1.766 174.765 176.519 0.020 0.000 1.310 46 W CA -1.513 55.841 57.345 0.015 0.000 1.226 46 W CB -0.830 28.634 29.460 0.008 0.000 1.155 46 W HN 0.341 nan 8.180 nan 0.000 0.565 47 P HA -0.081 nan 4.420 nan 0.000 0.266 47 P C 0.362 177.757 177.300 0.159 0.000 1.195 47 P CA 0.360 63.555 63.100 0.158 0.000 0.768 47 P CB 0.793 32.577 31.700 0.141 0.000 0.838 48 D N 1.245 121.717 120.400 0.120 0.000 2.305 48 D HA 0.090 4.739 4.640 0.014 0.000 0.206 48 D C 0.559 176.903 176.300 0.074 0.000 0.974 48 D CA 0.943 55.003 54.000 0.100 0.000 0.871 48 D CB 0.507 41.370 40.800 0.105 0.000 0.947 48 D HN 0.202 nan 8.370 nan 0.000 0.516 49 L N 0.265 121.526 121.223 0.063 0.000 2.556 49 L HA 0.380 4.728 4.340 0.014 0.000 0.257 49 L C -1.924 174.960 176.870 0.024 0.000 0.955 49 L CA -0.577 54.281 54.840 0.029 0.000 0.850 49 L CB 2.544 44.602 42.059 -0.001 0.000 1.398 49 L HN -0.296 nan 8.230 nan 0.000 0.412 50 I N 4.444 125.028 120.570 0.022 0.000 2.406 50 I HA 0.407 4.586 4.170 0.014 0.000 0.290 50 I C -0.829 175.274 176.117 -0.023 0.000 0.999 50 I CA -0.530 60.787 61.300 0.029 0.000 1.124 50 I CB 1.825 39.894 38.000 0.114 0.000 1.289 50 I HN 0.406 nan 8.210 nan 0.000 0.441 51 L N 6.830 128.022 121.223 -0.053 0.000 2.275 51 L HA 0.525 4.873 4.340 0.014 0.000 0.288 51 L C -0.885 175.929 176.870 -0.094 0.000 1.046 51 L CA -0.634 54.157 54.840 -0.080 0.000 0.805 51 L CB 1.533 43.545 42.059 -0.079 0.000 1.193 51 L HN 0.391 nan 8.230 nan 0.000 0.426 52 L N 3.797 124.943 121.223 -0.129 0.000 2.441 52 L HA 0.695 5.043 4.340 0.014 0.000 0.270 52 L C -0.048 176.678 176.870 -0.241 0.000 0.973 52 L CA -0.162 54.570 54.840 -0.180 0.000 0.842 52 L CB 1.564 43.530 42.059 -0.156 0.000 1.239 52 L HN 0.639 nan 8.230 nan 0.000 0.406 53 A N 3.617 126.338 122.820 -0.166 0.000 2.366 53 A HA 0.276 4.604 4.320 0.014 0.000 0.249 53 A C 0.242 177.739 177.584 -0.145 0.000 1.084 53 A CA 0.080 52.052 52.037 -0.109 0.000 0.794 53 A CB 0.125 19.123 19.000 -0.004 0.000 1.034 53 A HN 0.956 nan 8.150 nan 0.000 0.491 54 W N 0.179 121.503 121.300 0.039 0.000 2.467 54 W HA 0.192 4.855 4.660 0.006 0.000 0.275 54 W C 0.644 177.191 176.519 0.047 0.000 1.239 54 W CA 0.860 58.233 57.345 0.047 0.000 1.266 54 W CB 0.067 29.551 29.460 0.040 0.000 1.112 54 W HN 0.509 nan 8.180 nan 0.000 0.576 55 M N -0.010 119.726 119.600 0.226 0.000 2.324 55 M HA 0.473 4.961 4.480 0.014 0.000 0.288 55 M C -1.702 174.652 176.300 0.090 0.000 1.097 55 M CA -0.785 54.603 55.300 0.148 0.000 0.928 55 M CB 1.291 33.971 32.600 0.132 0.000 1.648 55 M HN -0.193 nan 8.290 nan 0.000 0.460 56 L N 4.351 125.619 121.223 0.074 0.000 2.327 56 L HA 0.781 5.130 4.340 0.014 0.000 0.258 56 L C -2.293 174.604 176.870 0.045 0.000 1.024 56 L CA -2.074 52.797 54.840 0.052 0.000 0.825 56 L CB 2.109 44.202 42.059 0.057 0.000 1.386 56 L HN 0.506 nan 8.230 nan 0.000 0.417 57 P HA 0.133 nan 4.420 nan 0.000 0.263 57 P C 0.684 178.010 177.300 0.043 0.000 1.195 57 P CA 0.774 63.891 63.100 0.027 0.000 0.762 57 P CB 0.647 32.359 31.700 0.021 0.000 0.799 58 G N 1.832 110.637 108.800 0.009 0.000 2.195 58 G HA2 0.035 4.004 3.960 0.014 0.000 0.246 58 G HA3 0.035 4.004 3.960 0.014 0.000 0.246 58 G C 0.315 175.106 174.900 -0.181 0.000 0.984 58 G CA -0.242 44.848 45.100 -0.017 0.000 0.633 58 G HN 1.012 nan 8.290 nan 0.000 0.525 59 G N -1.276 107.419 108.800 -0.174 0.000 2.377 59 G HA2 0.674 4.643 3.960 0.014 0.000 0.297 59 G HA3 0.674 4.643 3.960 0.014 0.000 0.297 59 G C -0.354 174.516 174.900 -0.051 0.000 1.547 59 G CA 0.649 45.482 45.100 -0.444 0.000 0.833 59 G HN 1.749 nan 8.290 nan 0.000 0.583 60 S N -0.390 115.302 115.700 -0.013 0.000 2.693 60 S HA 0.663 5.142 4.470 0.014 0.000 0.276 60 S C 1.732 176.476 174.600 0.239 0.000 1.192 60 S CA 0.520 58.798 58.200 0.131 0.000 0.994 60 S CB 1.502 64.775 63.200 0.122 0.000 1.012 60 S HN 1.897 nan 8.310 nan 0.000 0.550 61 G N 0.518 109.430 108.800 0.186 0.000 2.440 61 G HA2 -0.116 3.853 3.960 0.014 0.000 0.218 61 G HA3 -0.116 3.853 3.960 0.014 0.000 0.218 61 G C 1.210 176.214 174.900 0.173 0.000 1.154 61 G CA 0.813 45.983 45.100 0.117 0.000 0.767 61 G HN 0.724 nan 8.290 nan 0.000 0.552 62 I N 0.289 120.977 120.570 0.197 0.000 2.226 62 I HA -0.226 3.953 4.170 0.014 0.000 0.245 62 I C 2.879 179.110 176.117 0.190 0.000 1.100 62 I CA 1.505 62.917 61.300 0.187 0.000 1.374 62 I CB -0.217 37.912 38.000 0.215 0.000 1.057 62 I HN 0.293 nan 8.210 nan 0.000 0.413 63 Q N 0.705 120.635 119.800 0.216 0.000 2.096 63 Q HA -0.273 4.076 4.340 0.014 0.000 0.204 63 Q C 2.296 178.536 176.000 0.399 0.000 0.982 63 Q CA 1.956 57.903 55.803 0.239 0.000 0.850 63 Q CB -0.206 28.608 28.738 0.127 0.000 0.901 63 Q HN 0.489 nan 8.270 nan 0.000 0.422 64 F N 0.540 120.694 119.950 0.340 0.000 2.134 64 F HA -0.162 4.372 4.527 0.011 0.000 0.299 64 F C 1.875 177.758 175.800 0.138 0.000 1.097 64 F CA 1.200 59.329 58.000 0.215 0.000 1.264 64 F CB 0.034 39.063 39.000 0.050 0.000 1.001 64 F HN 0.066 nan 8.300 nan 0.000 0.479 65 I N 0.286 120.943 120.570 0.145 0.000 2.226 65 I HA -0.336 3.842 4.170 0.014 0.000 0.245 65 I C 2.173 178.284 176.117 -0.009 0.000 1.100 65 I CA 1.527 62.838 61.300 0.019 0.000 1.374 65 I CB -0.456 37.570 38.000 0.044 0.000 1.057 65 I HN 0.099 nan 8.210 nan 0.000 0.413 66 K N -0.434 119.999 120.400 0.056 0.000 2.097 66 K HA -0.241 4.088 4.320 0.014 0.000 0.206 66 K C 2.113 178.722 176.600 0.015 0.000 1.049 66 K CA 1.471 57.783 56.287 0.041 0.000 0.933 66 K CB -0.342 32.203 32.500 0.075 0.000 0.717 66 K HN 0.345 nan 8.250 nan 0.000 0.442 67 H N 1.047 120.079 119.070 -0.063 0.000 2.321 67 H HA -0.053 4.510 4.556 0.012 0.000 0.300 67 H C 1.802 177.014 175.328 -0.194 0.000 1.087 67 H CA 1.620 57.602 56.048 -0.110 0.000 1.319 67 H CB -0.091 29.596 29.762 -0.126 0.000 1.379 67 H HN 0.026 nan 8.280 nan 0.000 0.501 68 L N -0.214 120.872 121.223 -0.229 0.000 2.079 68 L HA -0.174 4.175 4.340 0.014 0.000 0.210 68 L C 2.332 179.093 176.870 -0.181 0.000 1.081 68 L CA 1.087 55.782 54.840 -0.242 0.000 0.752 68 L CB -0.277 41.635 42.059 -0.244 0.000 0.896 68 L HN 0.272 nan 8.230 nan 0.000 0.433 69 R N 0.042 120.460 120.500 -0.136 0.000 2.276 69 R HA -0.000 4.348 4.340 0.014 0.000 0.203 69 R C 2.061 178.294 176.300 -0.111 0.000 1.017 69 R CA 0.583 56.622 56.100 -0.102 0.000 1.010 69 R CB -0.431 29.833 30.300 -0.061 0.000 0.900 69 R HN 0.396 nan 8.270 nan 0.000 0.469 70 R N 0.351 120.762 120.500 -0.148 0.000 2.276 70 R HA 0.037 4.386 4.340 0.014 0.000 0.203 70 R C -0.019 176.196 176.300 -0.141 0.000 1.017 70 R CA 0.628 56.644 56.100 -0.139 0.000 1.010 70 R CB 0.307 30.510 30.300 -0.162 0.000 0.900 70 R HN 0.056 nan 8.270 nan 0.000 0.469 71 E N -0.704 119.398 120.200 -0.164 0.000 2.248 71 E HA 0.064 4.423 4.350 0.014 0.000 0.267 71 E C 0.270 176.778 176.600 -0.154 0.000 0.877 71 E CA -0.130 56.182 56.400 -0.148 0.000 0.759 71 E CB 2.027 31.635 29.700 -0.153 0.000 1.182 71 E HN -0.038 nan 8.360 nan 0.000 0.418 72 S N 2.578 118.191 115.700 -0.145 0.000 2.399 72 S HA -0.170 4.309 4.470 0.014 0.000 0.231 72 S C 1.509 175.968 174.600 -0.235 0.000 1.022 72 S CA 0.869 58.975 58.200 -0.158 0.000 0.983 72 S CB -0.006 63.116 63.200 -0.130 0.000 0.803 72 S HN 0.421 nan 8.310 nan 0.000 0.480 73 M N 2.207 121.612 119.600 -0.325 0.000 2.557 73 M HA 0.055 4.544 4.480 0.014 0.000 0.259 73 M C 1.813 177.766 176.300 -0.580 0.000 1.086 73 M CA 1.511 56.447 55.300 -0.606 0.000 1.096 73 M CB -1.322 30.716 32.600 -0.937 0.000 1.424 73 M HN 0.796 nan 8.290 nan 0.000 0.488 74 T N -3.644 110.727 114.554 -0.305 0.000 2.958 74 T HA 0.133 4.491 4.350 0.014 0.000 0.256 74 T C 1.514 176.133 174.700 -0.133 0.000 0.983 74 T CA -0.314 61.684 62.100 -0.170 0.000 0.924 74 T CB -0.096 68.726 68.868 -0.076 0.000 1.136 74 T HN 0.460 nan 8.240 nan 0.000 0.506 75 R N 1.593 122.007 120.500 -0.144 0.000 2.285 75 R HA 0.067 4.416 4.340 0.014 0.000 0.213 75 R C 0.521 176.769 176.300 -0.086 0.000 1.068 75 R CA 1.278 57.312 56.100 -0.109 0.000 1.004 75 R CB -0.388 29.850 30.300 -0.103 0.000 0.873 75 R HN 0.194 nan 8.270 nan 0.000 0.467 76 D N 0.869 121.213 120.400 -0.094 0.000 2.398 76 D HA 0.195 4.843 4.640 0.014 0.000 0.210 76 D C 0.259 176.529 176.300 -0.051 0.000 1.094 76 D CA -0.055 53.903 54.000 -0.070 0.000 0.839 76 D CB 0.357 41.111 40.800 -0.077 0.000 0.963 76 D HN 0.230 nan 8.370 nan 0.000 0.506 77 I N 3.049 123.591 120.570 -0.046 0.000 2.533 77 I HA 0.069 4.248 4.170 0.014 0.000 0.284 77 I C -2.036 174.078 176.117 -0.004 0.000 1.109 77 I CA -1.544 59.750 61.300 -0.010 0.000 1.412 77 I CB 0.369 38.383 38.000 0.023 0.000 1.396 77 I HN -0.355 nan 8.210 nan 0.000 0.543 78 P HA 0.107 nan 4.420 nan 0.000 0.268 78 P C -0.789 176.510 177.300 -0.002 0.000 1.205 78 P CA -0.045 63.052 63.100 -0.004 0.000 0.771 78 P CB 0.699 32.397 31.700 -0.003 0.000 0.858 79 V N 4.202 124.109 119.914 -0.012 0.000 2.487 79 V HA 0.327 4.455 4.120 0.014 0.000 0.298 79 V C -0.090 175.976 176.094 -0.046 0.000 1.028 79 V CA -0.638 61.651 62.300 -0.019 0.000 0.860 79 V CB 2.319 34.135 31.823 -0.012 0.000 0.991 79 V HN 0.202 nan 8.190 nan 0.000 0.427 80 V N 5.593 125.466 119.914 -0.068 0.000 2.378 80 V HA 0.453 4.581 4.120 0.014 0.000 0.288 80 V C 0.068 176.091 176.094 -0.119 0.000 1.016 80 V CA -0.661 61.589 62.300 -0.085 0.000 0.840 80 V CB 1.722 33.487 31.823 -0.098 0.000 0.994 80 V HN 0.742 nan 8.190 nan 0.000 0.431 81 M N 5.428 124.945 119.600 -0.138 0.000 2.238 81 M HA 0.393 4.882 4.480 0.014 0.000 0.347 81 M C -0.442 175.809 176.300 -0.083 0.000 1.173 81 M CA -0.055 55.100 55.300 -0.243 0.000 1.147 81 M CB 0.459 32.853 32.600 -0.344 0.000 1.547 81 M HN 0.381 nan 8.290 nan 0.000 0.455 82 L N 2.712 123.885 121.223 -0.082 0.000 2.276 82 L HA 0.385 4.733 4.340 0.014 0.000 0.286 82 L C -0.042 176.970 176.870 0.237 0.000 1.024 82 L CA -0.303 54.598 54.840 0.103 0.000 0.826 82 L CB 1.027 43.148 42.059 0.103 0.000 1.211 82 L HN 0.652 nan 8.230 nan 0.000 0.422 83 T N 2.408 117.159 114.554 0.329 0.000 2.779 83 T HA 0.537 4.895 4.350 0.014 0.000 0.280 83 T C 0.158 174.998 174.700 0.233 0.000 0.987 83 T CA -0.500 61.845 62.100 0.408 0.000 0.966 83 T CB 1.701 70.804 68.868 0.392 0.000 0.933 83 T HN 0.603 nan 8.240 nan 0.000 0.442 84 A N 3.782 126.710 122.820 0.181 0.000 2.409 84 A HA 0.419 4.748 4.320 0.014 0.000 0.267 84 A C 0.728 178.347 177.584 0.058 0.000 1.127 84 A CA -0.451 51.643 52.037 0.095 0.000 0.795 84 A CB 0.079 19.121 19.000 0.071 0.000 1.061 84 A HN 0.866 nan 8.150 nan 0.000 0.502 85 R N 1.914 122.441 120.500 0.046 0.000 2.619 85 R HA 0.281 4.630 4.340 0.014 0.000 0.268 85 R C 1.131 177.436 176.300 0.009 0.000 0.990 85 R CA 1.852 57.968 56.100 0.027 0.000 1.092 85 R CB 0.006 30.319 30.300 0.021 0.000 0.935 85 R HN 1.724 nan 8.270 nan 0.000 0.415 86 G N 2.449 111.249 108.800 0.000 0.000 2.709 86 G HA2 -0.299 3.669 3.960 0.014 0.000 0.228 86 G HA3 -0.299 3.669 3.960 0.014 0.000 0.228 86 G C 0.568 175.454 174.900 -0.023 0.000 1.215 86 G CA 0.151 45.245 45.100 -0.010 0.000 1.003 86 G HN 0.654 nan 8.290 nan 0.000 0.584 87 E N 0.566 120.750 120.200 -0.026 0.000 2.085 87 E HA -0.182 4.176 4.350 0.014 0.000 0.194 87 E C 2.226 178.787 176.600 -0.065 0.000 0.994 87 E CA 2.047 58.424 56.400 -0.039 0.000 0.801 87 E CB -0.187 29.495 29.700 -0.031 0.000 0.743 87 E HN 0.593 nan 8.360 nan 0.000 0.453 88 E N 0.393 120.554 120.200 -0.066 0.000 2.047 88 E HA -0.214 4.144 4.350 0.014 0.000 0.191 88 E C 2.081 178.573 176.600 -0.180 0.000 0.987 88 E CA 1.132 57.459 56.400 -0.123 0.000 0.799 88 E CB -0.061 29.596 29.700 -0.070 0.000 0.752 88 E HN 0.256 nan 8.360 nan 0.000 0.449 89 E N 0.116 120.258 120.200 -0.097 0.000 2.118 89 E HA -0.239 4.120 4.350 0.014 0.000 0.195 89 E C 1.445 177.987 176.600 -0.098 0.000 0.992 89 E CA 1.686 58.039 56.400 -0.078 0.000 0.804 89 E CB 0.072 29.765 29.700 -0.012 0.000 0.741 89 E HN 0.278 nan 8.360 nan 0.000 0.458 90 D N -0.227 120.122 120.400 -0.085 0.000 2.117 90 D HA -0.135 4.513 4.640 0.014 0.000 0.198 90 D C 1.974 178.210 176.300 -0.107 0.000 0.982 90 D CA 0.775 54.730 54.000 -0.076 0.000 0.828 90 D CB -0.263 40.504 40.800 -0.054 0.000 0.967 90 D HN 0.112 nan 8.370 nan 0.000 0.464 91 R N 0.503 120.916 120.500 -0.145 0.000 2.115 91 R HA -0.076 4.272 4.340 0.014 0.000 0.230 91 R C 1.863 178.015 176.300 -0.246 0.000 1.111 91 R CA 0.959 56.955 56.100 -0.173 0.000 0.976 91 R CB 0.192 30.383 30.300 -0.181 0.000 0.870 91 R HN 0.227 nan 8.270 nan 0.000 0.445 92 V N -0.453 119.248 119.914 -0.354 0.000 3.578 92 V HA 0.198 4.327 4.120 0.014 0.000 0.290 92 V C 0.087 176.036 176.094 -0.242 0.000 1.376 92 V CA -0.468 61.535 62.300 -0.496 0.000 1.083 92 V CB -0.446 30.659 31.823 -1.196 0.000 0.911 92 V HN 0.133 nan 8.190 nan 0.000 0.433 93 R N 1.099 121.516 120.500 -0.138 0.000 2.449 93 R HA 0.564 4.913 4.340 0.014 0.000 0.296 93 R C 1.103 177.386 176.300 -0.028 0.000 1.047 93 R CA 0.628 56.698 56.100 -0.051 0.000 1.018 93 R CB -0.088 30.192 30.300 -0.034 0.000 0.962 93 R HN 0.825 nan 8.270 nan 0.000 0.428 94 G N 1.756 110.561 108.800 0.009 0.000 2.155 94 G HA2 -0.291 3.677 3.960 0.014 0.000 0.257 94 G HA3 -0.291 3.677 3.960 0.014 0.000 0.257 94 G C -0.288 174.627 174.900 0.026 0.000 0.983 94 G CA 0.157 45.269 45.100 0.019 0.000 0.676 94 G HN 0.534 nan 8.290 nan 0.000 0.528 95 L N 1.758 122.999 121.223 0.030 0.000 2.325 95 L HA 0.436 4.784 4.340 0.014 0.000 0.284 95 L C 0.227 177.167 176.870 0.117 0.000 1.089 95 L CA -0.483 54.390 54.840 0.054 0.000 0.836 95 L CB 0.596 42.667 42.059 0.019 0.000 1.184 95 L HN 0.120 nan 8.230 nan 0.000 0.444 96 E N 2.865 123.119 120.200 0.090 0.000 2.223 96 E HA 0.180 4.539 4.350 0.014 0.000 0.282 96 E C 0.842 177.508 176.600 0.111 0.000 1.046 96 E CA 0.251 56.705 56.400 0.091 0.000 0.857 96 E CB 0.891 30.627 29.700 0.059 0.000 1.055 96 E HN 0.663 nan 8.360 nan 0.000 0.409 97 T N -1.138 113.490 114.554 0.123 0.000 3.004 97 T HA 0.301 4.660 4.350 0.014 0.000 0.266 97 T C 1.247 175.986 174.700 0.065 0.000 0.986 97 T CA 0.277 62.447 62.100 0.116 0.000 0.902 97 T CB 0.431 69.395 68.868 0.160 0.000 1.118 97 T HN 0.540 nan 8.240 nan 0.000 0.522 98 G N 1.728 110.558 108.800 0.051 0.000 2.176 98 G HA2 -0.068 3.901 3.960 0.014 0.000 0.253 98 G HA3 -0.068 3.901 3.960 0.014 0.000 0.253 98 G C 0.457 175.365 174.900 0.014 0.000 0.979 98 G CA -0.048 45.068 45.100 0.026 0.000 0.641 98 G HN 1.268 nan 8.290 nan 0.000 0.530 99 A N 0.192 123.021 122.820 0.015 0.000 2.466 99 A HA 0.497 4.826 4.320 0.014 0.000 0.238 99 A C 1.202 178.788 177.584 0.004 0.000 1.074 99 A CA 0.961 52.993 52.037 -0.008 0.000 0.774 99 A CB 0.258 19.233 19.000 -0.042 0.000 1.015 99 A HN 0.286 nan 8.150 nan 0.000 0.498 100 D N -0.497 119.898 120.400 -0.008 0.000 2.271 100 D HA 0.048 4.697 4.640 0.014 0.000 0.206 100 D C -0.109 176.190 176.300 -0.000 0.000 0.967 100 D CA 1.069 55.066 54.000 -0.004 0.000 0.867 100 D CB 0.387 41.181 40.800 -0.011 0.000 0.960 100 D HN 0.642 nan 8.370 nan 0.000 0.509 101 D N -1.367 119.029 120.400 -0.006 0.000 2.779 101 D HA 0.213 4.862 4.640 0.014 0.000 0.331 101 D C -1.452 174.851 176.300 0.004 0.000 1.331 101 D CA -0.522 53.479 54.000 0.001 0.000 0.866 101 D CB 1.722 42.512 40.800 -0.017 0.000 1.409 101 D HN 0.157 nan 8.370 nan 0.000 0.486 102 C N -0.034 119.277 119.300 0.019 0.000 3.241 102 C HA 0.922 5.391 4.460 0.014 0.000 0.312 102 C C -1.040 173.964 174.990 0.023 0.000 1.350 102 C CA -0.802 58.242 59.018 0.044 0.000 1.415 102 C CB 0.542 28.368 27.740 0.142 0.000 1.770 102 C HN 0.659 nan 8.230 nan 0.000 0.466 103 I N 0.844 121.436 120.570 0.037 0.000 2.752 103 I HA 0.540 4.719 4.170 0.014 0.000 0.295 103 I C -0.496 175.726 176.117 0.176 0.000 1.219 103 I CA 0.176 61.496 61.300 0.033 0.000 1.030 103 I CB 2.541 40.436 38.000 -0.174 0.000 1.259 103 I HN 0.928 nan 8.210 nan 0.000 0.423 104 T N 6.381 121.063 114.554 0.213 0.000 2.806 104 T HA 0.355 4.713 4.350 0.014 0.000 0.290 104 T C -0.475 174.422 174.700 0.329 0.000 0.966 104 T CA -0.508 61.733 62.100 0.235 0.000 1.060 104 T CB 0.806 69.763 68.868 0.148 0.000 0.927 104 T HN 0.409 nan 8.240 nan 0.000 0.485 105 K N 4.279 124.811 120.400 0.220 0.000 2.172 105 K HA 0.371 4.700 4.320 0.014 0.000 0.276 105 K C -2.301 174.281 176.600 -0.030 0.000 1.013 105 K CA -1.808 54.475 56.287 -0.006 0.000 0.913 105 K CB 0.667 33.127 32.500 -0.067 0.000 1.055 105 K HN 0.356 nan 8.250 nan 0.000 0.461 106 P HA 0.136 nan 4.420 nan 0.000 0.279 106 P C -1.125 176.093 177.300 -0.136 0.000 1.239 106 P CA -0.339 62.614 63.100 -0.245 0.000 0.789 106 P CB 0.442 32.044 31.700 -0.163 0.000 0.933 107 F N -0.913 119.048 119.950 0.018 0.000 2.598 107 F HA 0.674 5.209 4.527 0.013 0.000 0.327 107 F C 0.341 176.152 175.800 0.019 0.000 1.057 107 F CA -1.635 56.376 58.000 0.018 0.000 0.957 107 F CB 0.302 39.312 39.000 0.016 0.000 1.278 107 F HN 0.290 nan 8.300 nan 0.000 0.484 108 S N -0.196 115.686 115.700 0.303 0.000 2.601 108 S HA 0.413 4.892 4.470 0.014 0.000 0.271 108 S C -2.136 172.620 174.600 0.261 0.000 1.305 108 S CA -0.952 57.372 58.200 0.206 0.000 1.022 108 S CB 1.313 64.588 63.200 0.125 0.000 0.940 108 S HN 0.518 nan 8.310 nan 0.000 0.525 109 P HA -0.109 nan 4.420 nan 0.000 0.216 109 P C 1.155 178.522 177.300 0.111 0.000 1.153 109 P CA 1.453 64.659 63.100 0.176 0.000 0.858 109 P CB 0.055 31.847 31.700 0.153 0.000 0.789 110 K N -0.766 119.688 120.400 0.091 0.000 2.057 110 K HA -0.195 4.134 4.320 0.014 0.000 0.207 110 K C 2.156 178.776 176.600 0.033 0.000 1.049 110 K CA 1.295 57.618 56.287 0.060 0.000 0.931 110 K CB -0.293 32.240 32.500 0.055 0.000 0.714 110 K HN 0.019 nan 8.250 nan 0.000 0.440 111 E N 1.148 121.371 120.200 0.039 0.000 2.072 111 E HA -0.162 4.196 4.350 0.014 0.000 0.191 111 E C 1.760 178.298 176.600 -0.103 0.000 0.985 111 E CA 0.740 57.137 56.400 -0.005 0.000 0.801 111 E CB -0.195 29.526 29.700 0.035 0.000 0.750 111 E HN 0.121 nan 8.360 nan 0.000 0.452 112 L N -0.287 120.832 121.223 -0.172 0.000 1.989 112 L HA -0.158 4.190 4.340 0.014 0.000 0.211 112 L C 2.256 178.990 176.870 -0.227 0.000 1.071 112 L CA 1.668 56.286 54.840 -0.370 0.000 0.749 112 L CB -0.754 41.058 42.059 -0.413 0.000 0.890 112 L HN 0.091 nan 8.230 nan 0.000 0.431 113 V N 0.107 119.954 119.914 -0.112 0.000 2.343 113 V HA -0.284 3.845 4.120 0.014 0.000 0.247 113 V C 2.802 178.880 176.094 -0.027 0.000 1.051 113 V CA 1.651 63.914 62.300 -0.061 0.000 1.036 113 V CB -1.391 30.466 31.823 0.057 0.000 0.654 113 V HN 0.635 nan 8.190 nan 0.000 0.451 114 A N 0.164 122.972 122.820 -0.020 0.000 1.933 114 A HA -0.259 4.070 4.320 0.014 0.000 0.218 114 A C 2.333 179.899 177.584 -0.030 0.000 1.175 114 A CA 2.137 54.171 52.037 -0.005 0.000 0.628 114 A CB -0.512 18.487 19.000 -0.001 0.000 0.814 114 A HN 0.493 nan 8.150 nan 0.000 0.444 115 R N -0.120 120.335 120.500 -0.075 0.000 2.075 115 R HA 0.015 4.364 4.340 0.014 0.000 0.232 115 R C 1.839 178.087 176.300 -0.086 0.000 1.126 115 R CA 1.572 57.621 56.100 -0.085 0.000 0.963 115 R CB -0.494 29.726 30.300 -0.134 0.000 0.858 115 R HN 0.541 nan 8.270 nan 0.000 0.435 116 I N 0.570 121.064 120.570 -0.127 0.000 2.179 116 I HA -0.279 3.899 4.170 0.014 0.000 0.242 116 I C 2.119 178.222 176.117 -0.024 0.000 1.088 116 I CA 1.465 62.685 61.300 -0.133 0.000 1.357 116 I CB -0.217 37.601 38.000 -0.303 0.000 1.051 116 I HN 0.195 nan 8.210 nan 0.000 0.409 117 K N 0.757 121.177 120.400 0.033 0.000 2.097 117 K HA -0.138 4.190 4.320 0.014 0.000 0.206 117 K C 2.245 178.871 176.600 0.044 0.000 1.049 117 K CA 1.450 57.791 56.287 0.091 0.000 0.933 117 K CB -0.223 32.345 32.500 0.113 0.000 0.717 117 K HN 0.309 nan 8.250 nan 0.000 0.442 118 A N 0.996 123.825 122.820 0.016 0.000 1.902 118 A HA -0.113 4.216 4.320 0.014 0.000 0.217 118 A C 2.349 179.936 177.584 0.005 0.000 1.181 118 A CA 1.312 53.354 52.037 0.008 0.000 0.623 118 A CB -0.568 18.431 19.000 -0.001 0.000 0.818 118 A HN 0.066 nan 8.150 nan 0.000 0.443 119 V N -0.113 119.799 119.914 -0.004 0.000 2.358 119 V HA -0.253 3.875 4.120 0.014 0.000 0.246 119 V C 2.626 178.725 176.094 0.008 0.000 1.047 119 V CA 1.886 64.183 62.300 -0.005 0.000 1.035 119 V CB -0.614 31.197 31.823 -0.021 0.000 0.658 119 V HN 0.489 nan 8.190 nan 0.000 0.452 120 M N 0.392 120.006 119.600 0.023 0.000 2.213 120 M HA -0.119 4.370 4.480 0.014 0.000 0.263 120 M C 2.194 178.512 176.300 0.029 0.000 1.062 120 M CA 1.603 56.926 55.300 0.038 0.000 1.105 120 M CB -1.055 31.593 32.600 0.079 0.000 1.385 120 M HN 0.523 nan 8.290 nan 0.000 0.417 121 R N -0.562 119.953 120.500 0.025 0.000 2.310 121 R HA 0.178 4.527 4.340 0.014 0.000 0.202 121 R C 0.746 177.052 176.300 0.010 0.000 0.933 121 R CA -0.143 55.967 56.100 0.017 0.000 1.054 121 R CB -0.123 30.188 30.300 0.017 0.000 0.985 121 R HN 0.059 nan 8.270 nan 0.000 0.489 122 R N 1.574 122.079 120.500 0.008 0.000 2.489 122 R HA 0.172 4.520 4.340 0.014 0.000 0.287 122 R C -0.116 176.185 176.300 0.001 0.000 1.053 122 R CA -0.033 56.069 56.100 0.004 0.000 1.036 122 R CB 0.488 30.789 30.300 0.002 0.000 0.966 122 R HN 0.126 nan 8.270 nan 0.000 0.432 123 I N 1.697 122.267 120.570 -0.000 0.000 2.836 123 I HA -0.078 4.101 4.170 0.014 0.000 0.285 123 I C 0.743 176.857 176.117 -0.004 0.000 1.174 123 I CA 0.340 61.639 61.300 -0.002 0.000 1.405 123 I CB 1.155 39.153 38.000 -0.002 0.000 1.385 123 I HN 0.571 nan 8.210 nan 0.000 0.594 124 S N 6.821 122.517 115.700 -0.007 0.000 2.488 124 S HA 0.220 4.699 4.470 0.014 0.000 0.278 124 S C -1.900 172.695 174.600 -0.008 0.000 1.259 124 S CA -1.366 56.828 58.200 -0.010 0.000 1.061 124 S CB 0.162 63.354 63.200 -0.014 0.000 0.910 124 S HN 0.326 nan 8.310 nan 0.000 0.491 125 P HA 0.119 nan 4.420 nan 0.000 0.269 125 P C 0.356 177.653 177.300 -0.006 0.000 1.209 125 P CA -0.219 62.878 63.100 -0.005 0.000 0.776 125 P CB 0.223 31.921 31.700 -0.004 0.000 0.876 126 M N 0.000 119.597 119.600 -0.004 0.000 2.572 126 M HA 0.000 4.489 4.480 0.014 0.000 0.227 126 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 126 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 126 M HN 0.000 nan 8.290 nan 0.000 0.411