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 2oar_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLKGFKEFLA RGNIVDLAVA VVIGTAFTAL VTKFTDSIIT PLINRIGVNA DATA SEQUENCE QSDVGILRIG IGGGQTIDLN VLLSAAINFF LIAFAVYFLV VLPYNTLRKK DATA SEQUENCE GEVEQPGDTQ VVLLTEIRDL LAQTN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 L N 1.819 123.070 121.223 0.047 0.000 2.141 2 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 2 L C 2.402 179.337 176.870 0.108 0.000 1.094 2 L CA 1.712 56.593 54.840 0.067 0.000 0.763 2 L CB -0.206 41.876 42.059 0.037 0.000 0.908 2 L HN 0.318 nan 8.230 nan 0.000 0.437 3 K N -0.460 119.989 120.400 0.083 0.000 2.103 3 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 3 K C 1.857 178.519 176.600 0.103 0.000 1.052 3 K CA 1.314 57.649 56.287 0.080 0.000 0.945 3 K CB -0.237 32.293 32.500 0.050 0.000 0.722 3 K HN 0.427 nan 8.250 nan 0.000 0.443 4 G N 0.426 109.295 108.800 0.114 0.000 2.402 4 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 4 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 4 G C 1.306 176.334 174.900 0.213 0.000 1.162 4 G CA 0.251 45.421 45.100 0.116 0.000 0.777 4 G HN 0.271 nan 8.290 nan 0.000 0.539 5 F N 1.090 121.088 119.950 0.080 0.000 2.146 5 F HA 0.128 4.655 4.527 -0.000 0.000 0.298 5 F C 2.606 178.477 175.800 0.119 0.000 1.096 5 F CA 1.647 59.718 58.000 0.118 0.000 1.275 5 F CB -0.004 39.041 39.000 0.075 0.000 1.008 5 F HN 0.088 nan 8.300 nan 0.000 0.480 6 K N 0.161 120.709 120.400 0.246 0.000 2.103 6 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 6 K C 2.126 178.788 176.600 0.102 0.000 1.052 6 K CA 1.568 57.941 56.287 0.143 0.000 0.945 6 K CB -0.222 32.351 32.500 0.121 0.000 0.722 6 K HN 0.302 nan 8.250 nan 0.000 0.443 7 E N -0.592 119.680 120.200 0.119 0.000 2.152 7 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 7 E C 1.678 178.381 176.600 0.171 0.000 0.983 7 E CA 0.641 57.106 56.400 0.109 0.000 0.818 7 E CB -0.047 29.705 29.700 0.087 0.000 0.758 7 E HN 0.255 nan 8.360 nan 0.000 0.467 8 F N 1.122 121.048 119.950 -0.040 0.000 2.259 8 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 8 F C 1.752 177.489 175.800 -0.106 0.000 1.088 8 F CA 0.840 58.791 58.000 -0.083 0.000 1.358 8 F CB -0.181 38.741 39.000 -0.130 0.000 1.040 8 F HN 0.030 nan 8.300 nan 0.000 0.505 9 L N -0.777 120.418 121.223 -0.047 0.000 2.156 9 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 9 L C 2.650 179.472 176.870 -0.080 0.000 1.095 9 L CA 1.021 55.781 54.840 -0.133 0.000 0.770 9 L CB -1.107 40.905 42.059 -0.079 0.000 0.914 9 L HN 0.101 nan 8.230 nan 0.000 0.439 10 A N 0.481 123.290 122.820 -0.018 0.000 1.969 10 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 10 A C 2.349 179.919 177.584 -0.024 0.000 1.169 10 A CA 1.673 53.704 52.037 -0.009 0.000 0.635 10 A CB -0.422 18.589 19.000 0.018 0.000 0.810 10 A HN 0.317 nan 8.150 nan 0.000 0.445 11 R N 0.662 121.150 120.500 -0.020 0.000 2.148 11 R HA -0.000 4.340 4.340 -0.000 0.000 0.223 11 R C 1.482 177.692 176.300 -0.150 0.000 1.088 11 R CA 1.060 57.141 56.100 -0.032 0.000 0.985 11 R CB -1.179 29.175 30.300 0.091 0.000 0.880 11 R HN 0.308 nan 8.270 nan 0.000 0.451 12 G N 1.326 109.993 108.800 -0.221 0.000 2.800 12 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.268 12 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.268 12 G C 0.429 175.216 174.900 -0.189 0.000 0.707 12 G CA 0.350 45.281 45.100 -0.281 0.000 2.070 12 G HN 0.504 nan 8.290 nan 0.000 0.579 13 N N 1.553 120.153 118.700 -0.167 0.000 2.223 13 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 13 N C 2.039 177.463 175.510 -0.143 0.000 1.016 13 N CA 1.120 54.100 53.050 -0.117 0.000 0.863 13 N CB -0.147 38.284 38.487 -0.094 0.000 0.983 13 N HN 0.535 nan 8.380 nan 0.000 0.429 14 I N -0.516 119.922 120.570 -0.219 0.000 2.208 14 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 14 I C 1.997 177.995 176.117 -0.198 0.000 1.097 14 I CA 0.771 61.924 61.300 -0.245 0.000 1.363 14 I CB -0.384 37.355 38.000 -0.435 0.000 1.051 14 I HN 0.024 nan 8.210 nan 0.000 0.413 15 V N 0.964 120.757 119.914 -0.202 0.000 2.343 15 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 15 V C 1.991 178.029 176.094 -0.095 0.000 1.051 15 V CA 2.257 64.471 62.300 -0.143 0.000 1.036 15 V CB -0.764 30.983 31.823 -0.127 0.000 0.654 15 V HN 0.376 nan 8.190 nan 0.000 0.451 16 D N -0.040 120.306 120.400 -0.089 0.000 2.104 16 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 16 D C 2.054 178.317 176.300 -0.062 0.000 0.994 16 D CA 1.306 55.267 54.000 -0.065 0.000 0.830 16 D CB -0.197 40.567 40.800 -0.059 0.000 0.959 16 D HN 0.349 nan 8.370 nan 0.000 0.452 17 L N 0.147 121.326 121.223 -0.072 0.000 2.056 17 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 17 L C 2.151 178.990 176.870 -0.051 0.000 1.078 17 L CA 1.291 56.095 54.840 -0.061 0.000 0.749 17 L CB -0.257 41.763 42.059 -0.066 0.000 0.901 17 L HN 0.051 nan 8.230 nan 0.000 0.433 18 A N -0.575 122.208 122.820 -0.061 0.000 1.908 18 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 18 A C 2.194 179.763 177.584 -0.025 0.000 1.181 18 A CA 1.985 53.996 52.037 -0.043 0.000 0.627 18 A CB -1.003 17.963 19.000 -0.055 0.000 0.818 18 A HN 0.332 nan 8.150 nan 0.000 0.445 19 V N -0.157 119.739 119.914 -0.031 0.000 2.343 19 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 19 V C 3.061 179.143 176.094 -0.020 0.000 1.051 19 V CA 1.979 64.267 62.300 -0.019 0.000 1.036 19 V CB -1.236 30.573 31.823 -0.023 0.000 0.654 19 V HN 0.638 nan 8.190 nan 0.000 0.451 20 A N 0.512 123.313 122.820 -0.032 0.000 1.908 20 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 20 A C 2.429 180.002 177.584 -0.019 0.000 1.181 20 A CA 2.370 54.386 52.037 -0.036 0.000 0.627 20 A CB -0.841 18.131 19.000 -0.047 0.000 0.818 20 A HN 0.678 nan 8.150 nan 0.000 0.445 21 V N -2.432 117.476 119.914 -0.011 0.000 2.427 21 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 21 V C 2.133 178.238 176.094 0.019 0.000 1.051 21 V CA 2.143 64.446 62.300 0.006 0.000 1.048 21 V CB -1.177 30.650 31.823 0.007 0.000 0.666 21 V HN 0.192 nan 8.190 nan 0.000 0.456 22 V N 0.735 120.658 119.914 0.015 0.000 2.295 22 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 22 V C 2.509 178.627 176.094 0.039 0.000 1.049 22 V CA 2.817 65.133 62.300 0.027 0.000 1.024 22 V CB -0.494 31.342 31.823 0.022 0.000 0.648 22 V HN 0.531 nan 8.190 nan 0.000 0.447 23 I N 0.288 120.875 120.570 0.028 0.000 2.286 23 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 23 I C 2.591 178.752 176.117 0.073 0.000 1.104 23 I CA 1.485 62.810 61.300 0.041 0.000 1.397 23 I CB -0.963 37.037 38.000 0.001 0.000 1.072 23 I HN 0.363 nan 8.210 nan 0.000 0.417 24 G N 0.946 109.773 108.800 0.044 0.000 2.446 24 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 24 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 24 G C 1.786 176.768 174.900 0.136 0.000 1.168 24 G CA 1.651 46.794 45.100 0.072 0.000 0.771 24 G HN 0.454 nan 8.290 nan 0.000 0.551 25 T N -0.388 114.224 114.554 0.096 0.000 2.812 25 T HA 0.214 4.564 4.350 -0.000 0.000 0.264 25 T C 2.612 177.372 174.700 0.100 0.000 1.042 25 T CA 1.621 63.776 62.100 0.091 0.000 1.140 25 T CB -0.420 68.485 68.868 0.061 0.000 0.870 25 T HN 0.340 nan 8.240 nan 0.000 0.445 26 A N 1.165 124.048 122.820 0.104 0.000 1.908 26 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 26 A C 2.072 179.730 177.584 0.123 0.000 1.181 26 A CA 1.581 53.675 52.037 0.096 0.000 0.627 26 A CB -1.127 17.928 19.000 0.092 0.000 0.818 26 A HN 0.546 nan 8.150 nan 0.000 0.445 27 F N 1.816 121.776 119.950 0.016 0.000 2.163 27 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 27 F C 2.707 178.522 175.800 0.024 0.000 1.094 27 F CA 2.398 60.408 58.000 0.016 0.000 1.290 27 F CB -0.671 38.334 39.000 0.008 0.000 1.017 27 F HN 0.326 nan 8.300 nan 0.000 0.483 28 T N -0.998 113.658 114.554 0.170 0.000 2.759 28 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 28 T C 2.145 176.801 174.700 -0.073 0.000 1.042 28 T CA 1.143 63.262 62.100 0.031 0.000 1.140 28 T CB -1.203 67.747 68.868 0.138 0.000 0.864 28 T HN 0.313 nan 8.240 nan 0.000 0.455 29 A N 1.475 124.280 122.820 -0.024 0.000 1.883 29 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 29 A C 2.350 179.891 177.584 -0.071 0.000 1.186 29 A CA 1.571 53.594 52.037 -0.024 0.000 0.624 29 A CB -1.028 17.976 19.000 0.006 0.000 0.822 29 A HN 0.455 nan 8.150 nan 0.000 0.444 30 L N -0.276 120.867 121.223 -0.134 0.000 2.046 30 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 30 L C 2.533 179.296 176.870 -0.178 0.000 1.077 30 L CA 1.705 56.456 54.840 -0.148 0.000 0.747 30 L CB -0.378 41.574 42.059 -0.178 0.000 0.896 30 L HN 0.203 nan 8.230 nan 0.000 0.432 31 V N -0.735 118.964 119.914 -0.357 0.000 2.343 31 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 31 V C 2.613 178.675 176.094 -0.053 0.000 1.051 31 V CA 2.122 64.263 62.300 -0.266 0.000 1.036 31 V CB -1.362 30.244 31.823 -0.361 0.000 0.654 31 V HN 0.732 nan 8.190 nan 0.000 0.451 32 T N -2.339 112.190 114.554 -0.041 0.000 2.833 32 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 32 T C 1.905 176.630 174.700 0.042 0.000 1.054 32 T CA 0.969 63.084 62.100 0.025 0.000 1.135 32 T CB -0.246 68.636 68.868 0.023 0.000 0.869 32 T HN 0.248 nan 8.240 nan 0.000 0.466 33 K N 0.546 120.962 120.400 0.027 0.000 2.057 33 K HA 0.069 4.389 4.320 -0.000 0.000 0.206 33 K C 1.890 178.522 176.600 0.053 0.000 1.050 33 K CA 0.913 57.215 56.287 0.025 0.000 0.935 33 K CB -0.768 31.739 32.500 0.011 0.000 0.715 33 K HN 0.521 nan 8.250 nan 0.000 0.439 34 F N 2.275 122.185 119.950 -0.067 0.000 2.134 34 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 34 F C 2.052 177.823 175.800 -0.050 0.000 1.097 34 F CA 1.620 59.585 58.000 -0.059 0.000 1.264 34 F CB -0.666 38.291 39.000 -0.072 0.000 1.001 34 F HN -0.064 nan 8.300 nan 0.000 0.479 35 T N 0.443 115.207 114.554 0.350 0.000 2.720 35 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 35 T C 1.434 176.136 174.700 0.003 0.000 1.037 35 T CA 1.798 64.027 62.100 0.215 0.000 1.144 35 T CB -0.406 68.557 68.868 0.158 0.000 0.864 35 T HN 0.282 nan 8.240 nan 0.000 0.444 36 D N 1.033 121.427 120.400 -0.011 0.000 2.097 36 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 36 D C 2.589 178.831 176.300 -0.096 0.000 0.984 36 D CA 1.598 55.572 54.000 -0.044 0.000 0.826 36 D CB -0.501 40.284 40.800 -0.026 0.000 0.973 36 D HN 0.505 nan 8.370 nan 0.000 0.460 37 S N 0.269 115.884 115.700 -0.141 0.000 2.345 37 S HA -0.082 4.388 4.470 -0.000 0.000 0.219 37 S C 1.976 176.426 174.600 -0.251 0.000 1.031 37 S CA 0.544 58.640 58.200 -0.173 0.000 0.984 37 S CB -0.257 62.841 63.200 -0.170 0.000 0.874 37 S HN 0.028 nan 8.310 nan 0.000 0.451 38 I N 2.169 122.464 120.570 -0.457 0.000 2.235 38 I HA 0.122 4.292 4.170 -0.000 0.000 0.241 38 I C 2.497 178.440 176.117 -0.289 0.000 1.085 38 I CA 0.516 61.521 61.300 -0.492 0.000 1.378 38 I CB -1.343 36.062 38.000 -0.992 0.000 1.076 38 I HN 0.313 nan 8.210 nan 0.000 0.415 39 I N 0.367 120.797 120.570 -0.233 0.000 2.277 39 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 39 I C 2.375 178.458 176.117 -0.057 0.000 1.094 39 I CA 1.216 62.472 61.300 -0.074 0.000 1.393 39 I CB -0.612 37.409 38.000 0.034 0.000 1.078 39 I HN 0.160 nan 8.210 nan 0.000 0.417 40 T N 1.879 116.397 114.554 -0.059 0.000 2.788 40 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 40 T C -0.559 174.111 174.700 -0.049 0.000 1.044 40 T CA 1.356 63.429 62.100 -0.044 0.000 1.139 40 T CB -1.293 67.552 68.868 -0.039 0.000 0.867 40 T HN 0.334 nan 8.240 nan 0.000 0.454 41 P HA 0.010 nan 4.420 nan 0.000 0.217 41 P C 1.409 178.679 177.300 -0.049 0.000 1.151 41 P CA 0.804 63.870 63.100 -0.057 0.000 0.828 41 P CB -0.098 31.559 31.700 -0.071 0.000 0.788 42 L N -0.265 120.927 121.223 -0.053 0.000 2.046 42 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 42 L C 2.703 179.554 176.870 -0.032 0.000 1.077 42 L CA 1.589 56.405 54.840 -0.040 0.000 0.747 42 L CB -1.519 40.517 42.059 -0.038 0.000 0.896 42 L HN -0.098 nan 8.230 nan 0.000 0.432 43 I N -0.274 120.277 120.570 -0.032 0.000 2.208 43 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 43 I C 2.030 178.131 176.117 -0.026 0.000 1.097 43 I CA 1.306 62.588 61.300 -0.029 0.000 1.363 43 I CB -1.488 36.495 38.000 -0.029 0.000 1.051 43 I HN 0.319 nan 8.210 nan 0.000 0.413 44 N N 0.684 119.367 118.700 -0.028 0.000 2.244 44 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 44 N C 1.932 177.428 175.510 -0.023 0.000 1.016 44 N CA 0.730 53.765 53.050 -0.026 0.000 0.866 44 N CB -0.384 38.086 38.487 -0.027 0.000 0.980 44 N HN 0.297 nan 8.380 nan 0.000 0.430 45 R N 0.666 121.151 120.500 -0.024 0.000 2.091 45 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 45 R C 1.740 178.029 176.300 -0.018 0.000 1.136 45 R CA 1.126 57.213 56.100 -0.021 0.000 0.959 45 R CB -0.231 30.056 30.300 -0.021 0.000 0.856 45 R HN 0.228 nan 8.270 nan 0.000 0.437 46 I N 0.083 120.642 120.570 -0.018 0.000 2.141 46 I HA -0.063 4.107 4.170 -0.000 0.000 0.236 46 I C 1.378 177.486 176.117 -0.015 0.000 1.071 46 I CA 0.928 62.219 61.300 -0.015 0.000 1.345 46 I CB -0.866 37.125 38.000 -0.016 0.000 1.066 46 I HN 0.361 nan 8.210 nan 0.000 0.406 47 G N 1.727 110.517 108.800 -0.017 0.000 2.216 47 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.263 47 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.263 47 G C 0.436 175.327 174.900 -0.014 0.000 0.837 47 G CA 0.462 45.552 45.100 -0.016 0.000 1.227 47 G HN 0.282 nan 8.290 nan 0.000 0.407 48 V N 1.094 121.000 119.914 -0.013 0.000 3.331 48 V HA 0.032 4.152 4.120 -0.000 0.000 0.332 48 V C 1.694 177.781 176.094 -0.012 0.000 1.341 48 V CA 0.327 62.620 62.300 -0.011 0.000 1.218 48 V CB -0.473 31.344 31.823 -0.010 0.000 1.152 48 V HN 0.597 nan 8.190 nan 0.000 0.445 49 N N 2.131 120.822 118.700 -0.014 0.000 2.234 49 N HA 0.102 4.842 4.740 -0.000 0.000 0.217 49 N C 1.400 176.902 175.510 -0.013 0.000 1.028 49 N CA 0.783 53.825 53.050 -0.014 0.000 1.080 49 N CB -0.582 37.894 38.487 -0.017 0.000 1.341 49 N HN 0.333 nan 8.380 nan 0.000 0.574 50 A N 1.872 124.684 122.820 -0.014 0.000 1.933 50 A HA -0.193 4.127 4.320 -0.000 0.000 0.334 50 A C 0.730 178.308 177.584 -0.011 0.000 1.084 50 A CA 0.780 52.810 52.037 -0.012 0.000 1.478 50 A CB -1.104 17.888 19.000 -0.012 0.000 0.670 50 A HN 0.435 nan 8.150 nan 0.000 0.273 51 Q N 0.938 120.732 119.800 -0.010 0.000 2.286 51 Q HA 0.703 5.043 4.340 -0.000 0.000 0.169 51 Q C 0.913 176.909 176.000 -0.008 0.000 1.082 51 Q CA 0.809 56.607 55.803 -0.008 0.000 1.101 51 Q CB 0.566 29.299 28.738 -0.008 0.000 1.877 51 Q HN 1.377 nan 8.270 nan 0.000 0.561 52 S N -1.893 113.803 115.700 -0.007 0.000 2.647 52 S HA 0.584 5.054 4.470 -0.000 0.000 0.276 52 S C -1.827 172.770 174.600 -0.005 0.000 1.184 52 S CA -0.693 57.503 58.200 -0.006 0.000 1.025 52 S CB 0.814 64.010 63.200 -0.006 0.000 1.238 52 S HN 0.559 nan 8.310 nan 0.000 0.472 53 D N -1.020 119.377 120.400 -0.005 0.000 2.766 53 D HA 0.443 5.083 4.640 -0.000 0.000 0.244 53 D C -1.079 175.218 176.300 -0.004 0.000 1.198 53 D CA -0.376 53.621 54.000 -0.004 0.000 0.739 53 D CB 1.787 42.584 40.800 -0.004 0.000 1.379 53 D HN 0.716 nan 8.370 nan 0.000 0.437 54 V N 0.689 120.601 119.914 -0.004 0.000 2.901 54 V HA 0.506 4.626 4.120 -0.000 0.000 0.307 54 V C 1.153 177.245 176.094 -0.003 0.000 1.084 54 V CA 0.785 63.083 62.300 -0.004 0.000 1.184 54 V CB 0.807 32.628 31.823 -0.003 0.000 0.941 54 V HN 0.717 nan 8.190 nan 0.000 0.493 55 G N 4.151 112.949 108.800 -0.003 0.000 2.975 55 G HA2 0.602 4.562 3.960 -0.000 0.000 0.299 55 G HA3 0.602 4.562 3.960 -0.000 0.000 0.299 55 G C -0.841 174.057 174.900 -0.003 0.000 1.587 55 G CA -0.398 44.700 45.100 -0.003 0.000 1.052 55 G HN 0.627 nan 8.290 nan 0.000 0.545 56 I N 3.571 124.139 120.570 -0.003 0.000 2.859 56 I HA 0.193 4.363 4.170 -0.000 0.000 0.296 56 I C 0.366 176.482 176.117 -0.002 0.000 1.300 56 I CA -0.508 60.791 61.300 -0.002 0.000 1.020 56 I CB 0.952 38.951 38.000 -0.002 0.000 1.823 56 I HN 0.239 nan 8.210 nan 0.000 0.599 57 L N 4.586 125.808 121.223 -0.002 0.000 2.745 57 L HA -0.016 4.324 4.340 -0.000 0.000 0.273 57 L C 1.369 178.238 176.870 -0.002 0.000 1.156 57 L CA 0.390 55.229 54.840 -0.002 0.000 0.982 57 L CB -0.153 41.904 42.059 -0.002 0.000 1.295 57 L HN 0.536 nan 8.230 nan 0.000 0.483 58 R N 4.678 125.177 120.500 -0.002 0.000 4.154 58 R HA 0.101 4.441 4.340 -0.000 0.000 0.186 58 R C 0.048 176.347 176.300 -0.001 0.000 1.750 58 R CA 0.291 56.390 56.100 -0.001 0.000 1.431 58 R CB -0.153 30.146 30.300 -0.001 0.000 1.383 58 R HN 0.745 nan 8.270 nan 0.000 0.788 59 I N -0.989 119.581 120.570 -0.001 0.000 4.787 59 I HA 0.026 4.196 4.170 -0.000 0.000 0.388 59 I C 0.837 176.954 176.117 -0.001 0.000 0.754 59 I CA 0.759 62.058 61.300 -0.001 0.000 1.523 59 I CB 0.242 38.241 38.000 -0.001 0.000 3.085 59 I HN 0.395 nan 8.210 nan 0.000 0.934 60 G N 0.308 109.107 108.800 -0.001 0.000 2.754 60 G HA2 0.421 4.381 3.960 -0.000 0.000 0.205 60 G HA3 0.421 4.381 3.960 -0.000 0.000 0.205 60 G C 0.721 175.620 174.900 -0.002 0.000 1.213 60 G CA 0.788 45.887 45.100 -0.002 0.000 0.616 60 G HN 0.034 nan 8.290 nan 0.000 0.900 61 I N -1.060 119.509 120.570 -0.002 0.000 1.951 61 I HA 0.580 4.750 4.170 -0.000 0.000 0.281 61 I C 0.348 176.463 176.117 -0.002 0.000 0.388 61 I CA 0.305 61.604 61.300 -0.002 0.000 3.305 61 I CB 0.335 38.333 38.000 -0.002 0.000 1.543 61 I HN 0.553 nan 8.210 nan 0.000 0.547 62 G N 0.146 108.944 108.800 -0.002 0.000 2.308 62 G HA2 0.457 4.417 3.960 -0.000 0.000 0.182 62 G HA3 0.457 4.417 3.960 -0.000 0.000 0.182 62 G C -0.256 174.643 174.900 -0.003 0.000 1.488 62 G CA 0.093 45.191 45.100 -0.002 0.000 1.144 62 G HN 1.108 nan 8.290 nan 0.000 0.608 63 G N -0.222 108.577 108.800 -0.003 0.000 4.213 63 G HA2 0.794 4.754 3.960 -0.000 0.000 0.206 63 G HA3 0.794 4.754 3.960 -0.000 0.000 0.206 63 G C 0.628 175.526 174.900 -0.003 0.000 1.421 63 G CA 1.436 46.535 45.100 -0.003 0.000 0.997 63 G HN 2.228 nan 8.290 nan 0.000 0.456 64 G N -0.724 108.073 108.800 -0.004 0.000 2.411 64 G HA2 0.556 4.516 3.960 -0.000 0.000 0.295 64 G HA3 0.556 4.516 3.960 -0.000 0.000 0.295 64 G C -2.306 172.591 174.900 -0.005 0.000 1.542 64 G CA -0.145 44.953 45.100 -0.004 0.000 0.814 64 G HN 0.530 nan 8.290 nan 0.000 0.557 65 Q N -0.419 119.378 119.800 -0.005 0.000 2.379 65 Q HA 0.787 5.127 4.340 -0.000 0.000 0.278 65 Q C -0.280 175.716 176.000 -0.006 0.000 1.068 65 Q CA -0.330 55.469 55.803 -0.005 0.000 0.816 65 Q CB 2.302 31.037 28.738 -0.005 0.000 1.387 65 Q HN 1.166 nan 8.270 nan 0.000 0.413 66 T N -0.226 114.324 114.554 -0.007 0.000 2.916 66 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 66 T C -0.445 174.250 174.700 -0.008 0.000 1.064 66 T CA -0.743 61.353 62.100 -0.007 0.000 1.011 66 T CB 0.796 69.659 68.868 -0.008 0.000 1.152 66 T HN 0.549 nan 8.240 nan 0.000 0.510 67 I N 1.970 122.535 120.570 -0.009 0.000 2.464 67 I HA 0.255 4.425 4.170 -0.000 0.000 0.277 67 I C -0.980 175.130 176.117 -0.012 0.000 1.040 67 I CA -0.744 60.550 61.300 -0.010 0.000 1.153 67 I CB 0.899 38.893 38.000 -0.010 0.000 1.274 67 I HN 0.727 nan 8.210 nan 0.000 0.469 68 D N 6.611 127.003 120.400 -0.013 0.000 2.336 68 D HA 0.113 4.753 4.640 -0.000 0.000 0.249 68 D C 0.965 177.255 176.300 -0.017 0.000 1.213 68 D CA -0.299 53.692 54.000 -0.014 0.000 0.870 68 D CB 1.279 42.070 40.800 -0.014 0.000 1.076 68 D HN 0.298 nan 8.370 nan 0.000 0.483 69 L N 2.850 124.063 121.223 -0.018 0.000 2.249 69 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 69 L C 2.202 179.057 176.870 -0.025 0.000 1.090 69 L CA 0.751 55.578 54.840 -0.021 0.000 0.802 69 L CB -1.156 40.892 42.059 -0.020 0.000 0.947 69 L HN 0.486 nan 8.230 nan 0.000 0.453 70 N N 0.814 119.500 118.700 -0.023 0.000 2.149 70 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 70 N C 1.839 177.333 175.510 -0.026 0.000 1.019 70 N CA 1.634 54.668 53.050 -0.026 0.000 0.857 70 N CB -0.994 37.480 38.487 -0.023 0.000 0.997 70 N HN 0.248 nan 8.380 nan 0.000 0.426 71 V N 0.700 120.601 119.914 -0.023 0.000 2.358 71 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 71 V C 2.464 178.543 176.094 -0.024 0.000 1.047 71 V CA 1.206 63.494 62.300 -0.021 0.000 1.035 71 V CB -0.653 31.160 31.823 -0.017 0.000 0.658 71 V HN 0.265 nan 8.190 nan 0.000 0.452 72 L N -0.178 121.028 121.223 -0.028 0.000 2.017 72 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 72 L C 2.263 179.106 176.870 -0.046 0.000 1.073 72 L CA 2.581 57.401 54.840 -0.035 0.000 0.745 72 L CB -0.673 41.366 42.059 -0.034 0.000 0.894 72 L HN 0.443 nan 8.230 nan 0.000 0.432 73 L N -1.690 119.504 121.223 -0.050 0.000 2.093 73 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 73 L C 2.609 179.438 176.870 -0.067 0.000 1.085 73 L CA 1.544 56.342 54.840 -0.070 0.000 0.755 73 L CB -0.343 41.678 42.059 -0.063 0.000 0.904 73 L HN 0.413 nan 8.230 nan 0.000 0.435 74 S N -0.512 115.162 115.700 -0.042 0.000 2.368 74 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 74 S C 2.100 176.693 174.600 -0.011 0.000 1.030 74 S CA 1.321 59.505 58.200 -0.026 0.000 0.999 74 S CB -0.294 62.895 63.200 -0.018 0.000 0.844 74 S HN 0.630 nan 8.310 nan 0.000 0.459 75 A N 1.116 123.931 122.820 -0.008 0.000 1.930 75 A HA 0.276 4.596 4.320 -0.000 0.000 0.217 75 A C 2.432 180.042 177.584 0.042 0.000 1.175 75 A CA 1.700 53.748 52.037 0.019 0.000 0.627 75 A CB -1.264 17.737 19.000 0.002 0.000 0.815 75 A HN 0.724 nan 8.150 nan 0.000 0.443 76 A N 0.191 122.997 122.820 -0.023 0.000 1.902 76 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 76 A C 2.095 179.618 177.584 -0.103 0.000 1.181 76 A CA 1.547 53.549 52.037 -0.057 0.000 0.623 76 A CB -0.620 18.268 19.000 -0.187 0.000 0.818 76 A HN 0.499 nan 8.150 nan 0.000 0.443 77 I N 0.035 120.517 120.570 -0.148 0.000 2.286 77 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 77 I C 2.422 178.545 176.117 0.009 0.000 1.115 77 I CA 1.669 62.883 61.300 -0.144 0.000 1.392 77 I CB -0.515 37.425 38.000 -0.100 0.000 1.065 77 I HN 0.522 nan 8.210 nan 0.000 0.418 78 N N 1.483 120.225 118.700 0.070 0.000 2.084 78 N HA -0.285 4.455 4.740 -0.000 0.000 0.190 78 N C 1.894 177.513 175.510 0.181 0.000 1.030 78 N CA 1.592 54.707 53.050 0.110 0.000 0.849 78 N CB -0.413 38.142 38.487 0.114 0.000 1.012 78 N HN 0.237 nan 8.380 nan 0.000 0.423 79 F N -0.042 119.973 119.950 0.109 0.000 2.126 79 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 79 F C 1.664 177.651 175.800 0.311 0.000 1.096 79 F CA 1.254 59.375 58.000 0.202 0.000 1.255 79 F CB -0.525 38.621 39.000 0.244 0.000 0.997 79 F HN 0.006 nan 8.300 nan 0.000 0.479 80 F N 0.302 120.247 119.950 -0.008 0.000 2.146 80 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 80 F C 2.321 177.949 175.800 -0.287 0.000 1.096 80 F CA 1.006 58.917 58.000 -0.148 0.000 1.275 80 F CB -1.292 37.603 39.000 -0.175 0.000 1.008 80 F HN -0.054 nan 8.300 nan 0.000 0.480 81 L N -0.467 120.718 121.223 -0.064 0.000 2.127 81 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 81 L C 2.290 179.142 176.870 -0.029 0.000 1.089 81 L CA 1.240 55.982 54.840 -0.163 0.000 0.757 81 L CB -0.688 41.272 42.059 -0.164 0.000 0.899 81 L HN 0.138 nan 8.230 nan 0.000 0.434 82 I N -0.312 120.255 120.570 -0.005 0.000 2.233 82 I HA -0.210 3.959 4.170 -0.000 0.000 0.243 82 I C 2.845 179.021 176.117 0.099 0.000 1.093 82 I CA 1.047 62.385 61.300 0.064 0.000 1.380 82 I CB -0.595 37.426 38.000 0.035 0.000 1.067 82 I HN 0.138 nan 8.210 nan 0.000 0.413 83 A N 1.172 123.975 122.820 -0.028 0.000 1.908 83 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 83 A C 2.096 179.861 177.584 0.302 0.000 1.181 83 A CA 1.632 53.680 52.037 0.018 0.000 0.627 83 A CB -0.888 18.011 19.000 -0.169 0.000 0.818 83 A HN 0.308 nan 8.150 nan 0.000 0.445 84 F N 0.101 120.096 119.950 0.075 0.000 2.146 84 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 84 F C 2.830 178.758 175.800 0.215 0.000 1.096 84 F CA 0.503 58.636 58.000 0.221 0.000 1.275 84 F CB -1.028 38.057 39.000 0.141 0.000 1.008 84 F HN 0.263 nan 8.300 nan 0.000 0.480 85 A N -0.484 122.542 122.820 0.345 0.000 1.902 85 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 85 A C 2.441 180.159 177.584 0.224 0.000 1.181 85 A CA 1.844 54.032 52.037 0.251 0.000 0.623 85 A CB -1.312 17.847 19.000 0.265 0.000 0.818 85 A HN 0.238 nan 8.150 nan 0.000 0.443 86 V N -1.028 119.010 119.914 0.207 0.000 2.323 86 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 86 V C 2.289 178.424 176.094 0.069 0.000 1.041 86 V CA 2.424 64.751 62.300 0.045 0.000 1.025 86 V CB -0.688 31.141 31.823 0.011 0.000 0.656 86 V HN 0.727 nan 8.190 nan 0.000 0.451 87 Y N -0.162 120.154 120.300 0.027 0.000 2.163 87 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 87 Y C 2.066 177.974 175.900 0.013 0.000 1.136 87 Y CA 2.256 60.346 58.100 -0.018 0.000 1.147 87 Y CB -0.780 37.642 38.460 -0.063 0.000 0.987 87 Y HN 0.308 nan 8.280 nan 0.000 0.509 88 F N 0.021 119.668 119.950 -0.506 0.000 2.128 88 F HA -0.077 4.450 4.527 -0.000 0.000 0.295 88 F C 2.112 177.736 175.800 -0.294 0.000 1.100 88 F CA 1.459 59.110 58.000 -0.581 0.000 1.260 88 F CB -0.753 38.075 39.000 -0.286 0.000 1.009 88 F HN 0.232 nan 8.300 nan 0.000 0.476 89 L N -0.672 120.658 121.223 0.180 0.000 2.023 89 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 89 L C 2.130 179.001 176.870 0.001 0.000 1.073 89 L CA 1.529 56.438 54.840 0.115 0.000 0.745 89 L CB -0.752 41.348 42.059 0.068 0.000 0.900 89 L HN -0.011 nan 8.230 nan 0.000 0.435 90 V N -1.561 118.321 119.914 -0.053 0.000 2.346 90 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 90 V C 2.347 178.412 176.094 -0.049 0.000 1.037 90 V CA 1.420 63.676 62.300 -0.074 0.000 1.029 90 V CB -0.185 31.558 31.823 -0.135 0.000 0.663 90 V HN 0.276 nan 8.190 nan 0.000 0.454 91 V N 0.150 120.020 119.914 -0.074 0.000 2.379 91 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 91 V C 2.321 178.355 176.094 -0.100 0.000 1.044 91 V CA 2.019 64.299 62.300 -0.034 0.000 1.036 91 V CB -0.469 31.405 31.823 0.085 0.000 0.664 91 V HN 0.547 nan 8.190 nan 0.000 0.453 92 L N 1.572 122.623 121.223 -0.287 0.000 2.017 92 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 92 L C 0.322 177.102 176.870 -0.149 0.000 1.073 92 L CA 2.041 56.700 54.840 -0.301 0.000 0.745 92 L CB -1.348 40.389 42.059 -0.537 0.000 0.894 92 L HN 0.295 nan 8.230 nan 0.000 0.432 93 P HA -0.216 nan 4.420 nan 0.000 0.217 93 P C 1.252 178.562 177.300 0.016 0.000 1.154 93 P CA 1.510 64.591 63.100 -0.031 0.000 0.841 93 P CB -0.277 31.422 31.700 -0.002 0.000 0.788 94 Y N 1.073 121.328 120.300 -0.075 0.000 2.220 94 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 94 Y C 2.443 178.311 175.900 -0.053 0.000 1.129 94 Y CA 1.696 59.761 58.100 -0.058 0.000 1.161 94 Y CB -0.973 37.455 38.460 -0.053 0.000 0.997 94 Y HN -0.127 nan 8.280 nan 0.000 0.522 95 N N -1.277 117.446 118.700 0.039 0.000 2.188 95 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 95 N C 1.728 177.191 175.510 -0.078 0.000 1.018 95 N CA 1.878 54.916 53.050 -0.020 0.000 0.858 95 N CB -0.256 38.234 38.487 0.006 0.000 0.989 95 N HN 0.208 nan 8.380 nan 0.000 0.426 96 T N 0.474 114.979 114.554 -0.082 0.000 2.746 96 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 96 T C 1.784 176.419 174.700 -0.108 0.000 1.039 96 T CA 0.753 62.800 62.100 -0.089 0.000 1.142 96 T CB -0.167 68.649 68.868 -0.086 0.000 0.866 96 T HN 0.169 nan 8.240 nan 0.000 0.444 97 L N 0.139 121.275 121.223 -0.145 0.000 2.156 97 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 97 L C 2.959 179.702 176.870 -0.211 0.000 1.095 97 L CA 0.850 55.584 54.840 -0.176 0.000 0.770 97 L CB -0.371 41.564 42.059 -0.207 0.000 0.914 97 L HN 0.029 nan 8.230 nan 0.000 0.439 98 R N 0.419 120.760 120.500 -0.264 0.000 2.090 98 R HA -0.073 4.267 4.340 -0.000 0.000 0.228 98 R C 2.182 178.405 176.300 -0.128 0.000 1.110 98 R CA 1.006 56.974 56.100 -0.220 0.000 0.973 98 R CB -0.206 29.963 30.300 -0.219 0.000 0.869 98 R HN 0.336 nan 8.270 nan 0.000 0.440 99 K N 0.562 120.899 120.400 -0.105 0.000 2.057 99 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 99 K C 1.832 178.391 176.600 -0.068 0.000 1.050 99 K CA 1.012 57.255 56.287 -0.073 0.000 0.935 99 K CB -0.008 32.455 32.500 -0.061 0.000 0.715 99 K HN 0.073 nan 8.250 nan 0.000 0.439 100 K N -0.140 120.215 120.400 -0.075 0.000 2.504 100 K HA -0.035 4.285 4.320 -0.000 0.000 0.195 100 K C 0.473 177.033 176.600 -0.065 0.000 1.036 100 K CA 0.536 56.785 56.287 -0.064 0.000 0.984 100 K CB 0.082 32.545 32.500 -0.063 0.000 0.788 100 K HN 0.376 nan 8.250 nan 0.000 0.488 101 G N 2.320 111.072 108.800 -0.080 0.000 2.351 101 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.297 101 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.297 101 G C 0.109 174.965 174.900 -0.075 0.000 1.054 101 G CA 0.568 45.622 45.100 -0.076 0.000 1.123 101 G HN 0.504 nan 8.290 nan 0.000 0.512 102 E N -1.513 118.630 120.200 -0.095 0.000 2.606 102 E HA 0.285 4.635 4.350 -0.000 0.000 0.224 102 E C 1.142 177.685 176.600 -0.095 0.000 0.930 102 E CA 0.024 56.376 56.400 -0.080 0.000 1.125 102 E CB 0.643 30.301 29.700 -0.070 0.000 1.123 102 E HN 0.400 nan 8.360 nan 0.000 0.522 103 V N 0.959 120.786 119.914 -0.145 0.000 3.170 103 V HA 0.363 4.483 4.120 -0.000 0.000 0.309 103 V C 0.118 176.157 176.094 -0.092 0.000 1.071 103 V CA -0.352 61.851 62.300 -0.162 0.000 1.063 103 V CB 1.553 33.149 31.823 -0.377 0.000 1.123 103 V HN 0.106 nan 8.190 nan 0.000 0.464 104 E N 0.189 120.364 120.200 -0.041 0.000 2.456 104 E HA 0.640 4.990 4.350 -0.000 0.000 0.276 104 E C -1.235 175.380 176.600 0.025 0.000 0.981 104 E CA -0.599 55.795 56.400 -0.010 0.000 0.814 104 E CB 2.099 31.795 29.700 -0.006 0.000 1.382 104 E HN 0.653 nan 8.360 nan 0.000 0.459 105 Q N 1.117 120.927 119.800 0.016 0.000 2.574 105 Q HA 0.192 4.532 4.340 -0.000 0.000 0.265 105 Q C -2.300 173.706 176.000 0.009 0.000 0.975 105 Q CA -1.389 54.428 55.803 0.023 0.000 0.923 105 Q CB 1.707 30.467 28.738 0.036 0.000 1.518 105 Q HN 0.367 nan 8.270 nan 0.000 0.401 106 P HA -0.189 nan 4.420 nan 0.000 0.216 106 P C 1.020 178.321 177.300 0.001 0.000 1.153 106 P CA 2.142 65.243 63.100 0.002 0.000 0.858 106 P CB 0.022 31.722 31.700 -0.001 0.000 0.789 107 G N 0.254 109.056 108.800 0.003 0.000 2.440 107 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 107 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 107 G C 1.110 176.010 174.900 0.000 0.000 1.154 107 G CA 1.226 46.327 45.100 0.002 0.000 0.767 107 G HN 0.204 nan 8.290 nan 0.000 0.552 108 D N 0.313 120.713 120.400 0.001 0.000 2.097 108 D HA -0.069 4.570 4.640 -0.000 0.000 0.195 108 D C 2.947 179.243 176.300 -0.006 0.000 0.989 108 D CA 1.856 55.854 54.000 -0.004 0.000 0.827 108 D CB -0.475 40.321 40.800 -0.006 0.000 0.966 108 D HN 0.418 nan 8.370 nan 0.000 0.456 109 T N -0.800 113.752 114.554 -0.005 0.000 2.867 109 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 109 T C 1.836 176.533 174.700 -0.005 0.000 1.057 109 T CA 0.832 62.928 62.100 -0.006 0.000 1.136 109 T CB -0.364 68.501 68.868 -0.005 0.000 0.874 109 T HN 0.189 nan 8.240 nan 0.000 0.466 110 Q N 0.616 120.414 119.800 -0.004 0.000 2.084 110 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 110 Q C 2.622 178.620 176.000 -0.004 0.000 0.978 110 Q CA 1.297 57.098 55.803 -0.003 0.000 0.844 110 Q CB -0.582 28.154 28.738 -0.002 0.000 0.898 110 Q HN 0.407 nan 8.270 nan 0.000 0.426 111 V N 0.349 120.261 119.914 -0.004 0.000 2.332 111 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 111 V C 2.264 178.355 176.094 -0.006 0.000 1.055 111 V CA 1.492 63.789 62.300 -0.005 0.000 1.038 111 V CB -0.473 31.346 31.823 -0.006 0.000 0.651 111 V HN 0.195 nan 8.190 nan 0.000 0.450 112 V N -0.308 119.602 119.914 -0.007 0.000 2.332 112 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 112 V C 2.291 178.381 176.094 -0.007 0.000 1.055 112 V CA 2.027 64.322 62.300 -0.008 0.000 1.038 112 V CB -0.508 31.309 31.823 -0.009 0.000 0.651 112 V HN 0.443 nan 8.190 nan 0.000 0.450 113 L N -1.051 120.168 121.223 -0.006 0.000 2.056 113 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 113 L C 2.506 179.373 176.870 -0.004 0.000 1.078 113 L CA 1.066 55.904 54.840 -0.005 0.000 0.749 113 L CB -0.559 41.497 42.059 -0.004 0.000 0.901 113 L HN 0.298 nan 8.230 nan 0.000 0.433 114 L N -0.155 121.066 121.223 -0.004 0.000 2.042 114 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 114 L C 2.650 179.518 176.870 -0.004 0.000 1.076 114 L CA 2.088 56.926 54.840 -0.004 0.000 0.749 114 L CB -1.583 40.474 42.059 -0.003 0.000 0.893 114 L HN 0.322 nan 8.230 nan 0.000 0.432 115 T N -0.662 113.889 114.554 -0.005 0.000 2.708 115 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 115 T C 1.736 176.432 174.700 -0.005 0.000 1.037 115 T CA 1.344 63.441 62.100 -0.005 0.000 1.146 115 T CB -0.126 68.738 68.868 -0.006 0.000 0.865 115 T HN 0.417 nan 8.240 nan 0.000 0.435 116 E N 0.576 120.773 120.200 -0.005 0.000 2.110 116 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 116 E C 2.226 178.824 176.600 -0.004 0.000 0.988 116 E CA 0.771 57.168 56.400 -0.005 0.000 0.804 116 E CB -0.197 29.500 29.700 -0.005 0.000 0.745 116 E HN 0.381 nan 8.360 nan 0.000 0.458 117 I N 1.121 121.689 120.570 -0.004 0.000 2.226 117 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 117 I C 2.619 178.734 176.117 -0.003 0.000 1.100 117 I CA 1.324 62.622 61.300 -0.003 0.000 1.374 117 I CB -0.943 37.056 38.000 -0.003 0.000 1.057 117 I HN 0.134 nan 8.210 nan 0.000 0.413 118 R N 1.124 121.622 120.500 -0.003 0.000 2.083 118 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 118 R C 1.842 178.140 176.300 -0.004 0.000 1.137 118 R CA 2.092 58.190 56.100 -0.003 0.000 0.951 118 R CB -0.114 30.184 30.300 -0.004 0.000 0.851 118 R HN 0.292 nan 8.270 nan 0.000 0.434 119 D N 0.725 121.123 120.400 -0.004 0.000 2.117 119 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 119 D C 2.006 178.304 176.300 -0.004 0.000 0.987 119 D CA 1.266 55.263 54.000 -0.004 0.000 0.829 119 D CB -0.204 40.593 40.800 -0.005 0.000 0.961 119 D HN 0.323 nan 8.370 nan 0.000 0.460 120 L N -0.138 121.083 121.223 -0.003 0.000 2.109 120 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 120 L C 2.353 179.222 176.870 -0.003 0.000 1.086 120 L CA 0.338 55.176 54.840 -0.003 0.000 0.760 120 L CB -0.429 41.628 42.059 -0.003 0.000 0.910 120 L HN 0.053 nan 8.230 nan 0.000 0.437 121 L N 0.779 122.000 121.223 -0.003 0.000 2.046 121 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 121 L C 2.697 179.566 176.870 -0.002 0.000 1.077 121 L CA 1.947 56.785 54.840 -0.002 0.000 0.747 121 L CB -0.717 41.341 42.059 -0.002 0.000 0.896 121 L HN 0.162 nan 8.230 nan 0.000 0.432 122 A N -1.577 121.241 122.820 -0.003 0.000 1.930 122 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 122 A C 2.139 179.722 177.584 -0.003 0.000 1.175 122 A CA 1.360 53.395 52.037 -0.003 0.000 0.627 122 A CB -0.439 18.559 19.000 -0.003 0.000 0.815 122 A HN 0.553 nan 8.150 nan 0.000 0.443 123 Q N -0.523 119.275 119.800 -0.003 0.000 2.167 123 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 123 Q C 2.092 178.091 176.000 -0.002 0.000 0.970 123 Q CA 1.870 57.672 55.803 -0.003 0.000 0.855 123 Q CB -0.851 27.885 28.738 -0.003 0.000 0.911 123 Q HN 0.662 nan 8.270 nan 0.000 0.438 124 T N 1.382 115.935 114.554 -0.002 0.000 2.833 124 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 124 T C 0.767 175.466 174.700 -0.002 0.000 1.054 124 T CA 0.946 63.045 62.100 -0.002 0.000 1.135 124 T CB -0.047 68.820 68.868 -0.002 0.000 0.869 124 T HN 0.223 nan 8.240 nan 0.000 0.466 125 N N 0.000 118.699 118.700 -0.002 0.000 1.763 125 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 125 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 125 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667