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 1ocv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALWGEKN IHAGA 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 0.000 176.249 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 N N 1.224 119.876 118.700 -0.080 0.000 2.461 2 N HA 0.540 5.281 4.740 0.002 0.000 0.284 2 N C -1.440 174.010 175.510 -0.100 0.000 1.049 2 N CA -0.289 52.688 53.050 -0.122 0.000 0.889 2 N CB 2.089 40.474 38.487 -0.168 0.000 1.365 2 N HN 0.826 nan 8.380 nan 0.000 0.499 3 T N -0.870 113.636 114.554 -0.080 0.000 2.882 3 T HA 0.329 4.680 4.350 0.002 0.000 0.287 3 T C -1.822 172.840 174.700 -0.063 0.000 1.014 3 T CA -1.396 60.673 62.100 -0.051 0.000 1.049 3 T CB 1.815 70.666 68.868 -0.028 0.000 1.001 3 T HN 0.099 nan 8.240 nan 0.000 0.525 4 P HA -0.018 nan 4.420 nan 0.000 0.218 4 P C 1.216 178.483 177.300 -0.054 0.000 1.149 4 P CA 0.801 63.869 63.100 -0.053 0.000 0.817 4 P CB 0.095 31.782 31.700 -0.023 0.000 0.785 5 E N -1.541 118.641 120.200 -0.030 0.000 2.038 5 E HA -0.231 4.120 4.350 0.002 0.000 0.195 5 E C 2.041 178.624 176.600 -0.028 0.000 1.000 5 E CA 1.352 57.740 56.400 -0.021 0.000 0.803 5 E CB -1.206 28.491 29.700 -0.004 0.000 0.750 5 E HN 0.409 nan 8.360 nan 0.000 0.448 6 H N 0.036 119.039 119.070 -0.113 0.000 2.290 6 H HA -0.054 4.503 4.556 0.001 0.000 0.298 6 H C 1.895 177.118 175.328 -0.176 0.000 1.087 6 H CA 2.099 58.069 56.048 -0.131 0.000 1.291 6 H CB -0.120 29.546 29.762 -0.159 0.000 1.369 6 H HN 0.082 nan 8.280 nan 0.000 0.492 7 M N -0.609 118.761 119.600 -0.384 0.000 2.108 7 M HA -0.180 4.301 4.480 0.002 0.000 0.261 7 M C 2.219 178.430 176.300 -0.147 0.000 1.066 7 M CA 2.061 57.052 55.300 -0.515 0.000 1.107 7 M CB -0.289 31.964 32.600 -0.578 0.000 1.356 7 M HN 0.328 nan 8.290 nan 0.000 0.406 8 T N 0.914 115.395 114.554 -0.121 0.000 2.746 8 T HA -0.082 4.269 4.350 0.002 0.000 0.267 8 T C 1.925 176.559 174.700 -0.110 0.000 1.039 8 T CA 1.518 63.566 62.100 -0.087 0.000 1.142 8 T CB -0.326 68.505 68.868 -0.062 0.000 0.866 8 T HN 0.508 nan 8.240 nan 0.000 0.444 9 A N 0.951 123.695 122.820 -0.127 0.000 1.908 9 A HA -0.081 4.240 4.320 0.002 0.000 0.218 9 A C 2.572 180.084 177.584 -0.120 0.000 1.181 9 A CA 1.492 53.459 52.037 -0.116 0.000 0.627 9 A CB -1.023 17.913 19.000 -0.108 0.000 0.818 9 A HN 0.369 nan 8.150 nan 0.000 0.445 10 V N -0.506 119.317 119.914 -0.151 0.000 2.358 10 V HA -0.213 3.908 4.120 0.002 0.000 0.246 10 V C 2.570 178.681 176.094 0.028 0.000 1.047 10 V CA 1.824 64.096 62.300 -0.046 0.000 1.035 10 V CB -0.735 31.127 31.823 0.066 0.000 0.658 10 V HN 0.373 nan 8.190 nan 0.000 0.452 11 V N -0.497 119.398 119.914 -0.032 0.000 2.282 11 V HA -0.383 3.738 4.120 0.002 0.000 0.249 11 V C 2.447 178.360 176.094 -0.303 0.000 1.057 11 V CA 2.395 64.494 62.300 -0.336 0.000 1.032 11 V CB -0.664 30.829 31.823 -0.550 0.000 0.645 11 V HN 0.540 nan 8.190 nan 0.000 0.447 12 Q N -0.804 118.877 119.800 -0.199 0.000 2.119 12 Q HA -0.145 4.196 4.340 0.002 0.000 0.201 12 Q C 2.444 178.386 176.000 -0.097 0.000 0.972 12 Q CA 1.430 57.142 55.803 -0.152 0.000 0.847 12 Q CB -0.124 28.548 28.738 -0.110 0.000 0.903 12 Q HN 0.525 nan 8.270 nan 0.000 0.433 13 R N -1.086 119.379 120.500 -0.058 0.000 2.120 13 R HA -0.171 4.170 4.340 0.002 0.000 0.234 13 R C 1.910 178.203 176.300 -0.012 0.000 1.123 13 R CA 1.258 57.338 56.100 -0.033 0.000 0.975 13 R CB -0.230 30.058 30.300 -0.021 0.000 0.866 13 R HN 0.320 nan 8.270 nan 0.000 0.446 14 Y N 0.751 120.977 120.300 -0.122 0.000 2.163 14 Y HA -0.203 4.347 4.550 0.001 0.000 0.288 14 Y C 1.977 177.803 175.900 -0.123 0.000 1.136 14 Y CA 1.297 59.336 58.100 -0.101 0.000 1.147 14 Y CB -0.384 38.054 38.460 -0.037 0.000 0.987 14 Y HN -0.243 nan 8.280 nan 0.000 0.509 15 V N 0.671 120.439 119.914 -0.243 0.000 2.261 15 V HA -0.326 3.795 4.120 0.002 0.000 0.246 15 V C 2.736 178.706 176.094 -0.206 0.000 1.047 15 V CA 1.964 64.091 62.300 -0.290 0.000 1.015 15 V CB -1.699 30.000 31.823 -0.207 0.000 0.642 15 V HN 0.557 nan 8.190 nan 0.000 0.446 16 A N 0.005 122.741 122.820 -0.140 0.000 1.908 16 A HA -0.179 4.142 4.320 0.002 0.000 0.218 16 A C 2.403 179.924 177.584 -0.105 0.000 1.181 16 A CA 2.307 54.286 52.037 -0.097 0.000 0.627 16 A CB -0.802 18.156 19.000 -0.070 0.000 0.818 16 A HN 0.604 nan 8.150 nan 0.000 0.445 17 A N -0.558 122.184 122.820 -0.131 0.000 1.930 17 A HA 0.024 4.345 4.320 0.002 0.000 0.217 17 A C 2.156 179.648 177.584 -0.152 0.000 1.175 17 A CA 1.403 53.365 52.037 -0.125 0.000 0.627 17 A CB -0.511 18.417 19.000 -0.121 0.000 0.815 17 A HN 0.472 nan 8.150 nan 0.000 0.443 18 L N -0.291 120.792 121.223 -0.233 0.000 2.056 18 L HA -0.163 4.178 4.340 0.002 0.000 0.207 18 L C 2.235 179.046 176.870 -0.098 0.000 1.078 18 L CA 1.059 55.784 54.840 -0.192 0.000 0.749 18 L CB -0.495 41.401 42.059 -0.271 0.000 0.901 18 L HN 0.377 nan 8.230 nan 0.000 0.433 19 N N 0.052 118.698 118.700 -0.089 0.000 2.244 19 N HA -0.090 4.651 4.740 0.002 0.000 0.183 19 N C 1.653 177.141 175.510 -0.036 0.000 1.016 19 N CA 1.375 54.398 53.050 -0.045 0.000 0.866 19 N CB 0.017 38.481 38.487 -0.039 0.000 0.980 19 N HN 0.291 nan 8.380 nan 0.000 0.430 20 A N -0.018 122.773 122.820 -0.048 0.000 2.218 20 A HA 0.365 4.686 4.320 0.002 0.000 0.209 20 A C 1.400 178.965 177.584 -0.031 0.000 1.168 20 A CA 0.746 52.763 52.037 -0.035 0.000 0.804 20 A CB -0.226 18.752 19.000 -0.036 0.000 0.834 20 A HN 0.267 nan 8.150 nan 0.000 0.482 21 G N 0.127 108.904 108.800 -0.039 0.000 2.221 21 G HA2 -0.254 3.707 3.960 0.002 0.000 0.265 21 G HA3 -0.254 3.707 3.960 0.002 0.000 0.265 21 G C -0.141 174.743 174.900 -0.027 0.000 1.041 21 G CA 0.409 45.491 45.100 -0.030 0.000 0.807 21 G HN 0.546 nan 8.290 nan 0.000 0.502 22 D N 0.071 120.447 120.400 -0.039 0.000 2.453 22 D HA 0.369 5.009 4.640 0.002 0.000 0.223 22 D C 1.569 177.851 176.300 -0.030 0.000 1.183 22 D CA -0.663 53.319 54.000 -0.030 0.000 0.933 22 D CB 0.445 41.226 40.800 -0.033 0.000 1.038 22 D HN 0.105 nan 8.370 nan 0.000 0.513 23 L N 3.708 124.925 121.223 -0.009 0.000 2.056 23 L HA -0.082 4.259 4.340 0.002 0.000 0.207 23 L C 1.291 178.171 176.870 0.016 0.000 1.078 23 L CA 1.832 56.679 54.840 0.011 0.000 0.749 23 L CB -0.282 41.797 42.059 0.033 0.000 0.901 23 L HN 0.237 nan 8.230 nan 0.000 0.433 24 D N -0.255 120.154 120.400 0.015 0.000 2.097 24 D HA -0.131 4.509 4.640 0.002 0.000 0.195 24 D C 2.143 178.456 176.300 0.022 0.000 0.989 24 D CA 1.505 55.518 54.000 0.022 0.000 0.827 24 D CB -0.657 40.153 40.800 0.016 0.000 0.966 24 D HN 0.494 nan 8.370 nan 0.000 0.456 25 G N 0.607 109.411 108.800 0.007 0.000 2.422 25 G HA2 -0.200 3.761 3.960 0.002 0.000 0.218 25 G HA3 -0.200 3.761 3.960 0.002 0.000 0.218 25 G C 1.797 176.707 174.900 0.016 0.000 1.146 25 G CA 0.375 45.478 45.100 0.006 0.000 0.769 25 G HN 0.255 nan 8.290 nan 0.000 0.547 26 I N 0.411 120.978 120.570 -0.007 0.000 2.090 26 I HA -0.180 3.991 4.170 0.002 0.000 0.236 26 I C 2.807 179.005 176.117 0.135 0.000 1.064 26 I CA 0.807 62.104 61.300 -0.005 0.000 1.324 26 I CB -0.485 37.378 38.000 -0.228 0.000 1.044 26 I HN 0.022 nan 8.210 nan 0.000 0.399 27 V N 1.313 121.291 119.914 0.107 0.000 2.380 27 V HA -0.326 3.795 4.120 0.002 0.000 0.251 27 V C 2.591 178.800 176.094 0.193 0.000 1.063 27 V CA 1.958 64.361 62.300 0.172 0.000 1.055 27 V CB -1.263 30.618 31.823 0.097 0.000 0.657 27 V HN 0.549 nan 8.190 nan 0.000 0.455 28 A N -0.527 122.360 122.820 0.111 0.000 2.172 28 A HA -0.023 4.298 4.320 0.002 0.000 0.216 28 A C 2.118 179.733 177.584 0.051 0.000 1.154 28 A CA 1.203 53.284 52.037 0.074 0.000 0.701 28 A CB -0.465 18.561 19.000 0.044 0.000 0.789 28 A HN 0.572 nan 8.150 nan 0.000 0.465 29 L N -2.108 119.140 121.223 0.042 0.000 2.270 29 L HA 0.120 4.461 4.340 0.002 0.000 0.210 29 L C 0.337 177.031 176.870 -0.294 0.000 1.104 29 L CA -0.007 54.746 54.840 -0.145 0.000 0.804 29 L CB -0.272 41.623 42.059 -0.274 0.000 0.937 29 L HN 0.299 nan 8.230 nan 0.000 0.450 30 F N 0.211 120.079 119.950 -0.136 0.000 2.371 30 F HA 0.463 4.991 4.527 0.002 0.000 0.329 30 F C 0.924 176.669 175.800 -0.092 0.000 1.107 30 F CA -0.863 57.042 58.000 -0.158 0.000 1.137 30 F CB 0.618 39.548 39.000 -0.118 0.000 1.214 30 F HN -0.171 nan 8.300 nan 0.000 0.536 31 A N 1.019 123.893 122.820 0.090 0.000 2.313 31 A HA 0.202 4.523 4.320 0.002 0.000 0.261 31 A C 0.889 178.513 177.584 0.067 0.000 1.090 31 A CA -0.234 51.833 52.037 0.051 0.000 0.807 31 A CB 0.079 19.089 19.000 0.017 0.000 1.055 31 A HN 0.812 nan 8.150 nan 0.000 0.492 32 D N -0.221 120.203 120.400 0.041 0.000 2.312 32 D HA -0.144 4.496 4.640 0.002 0.000 0.211 32 D C 0.486 176.797 176.300 0.019 0.000 0.964 32 D CA 1.330 55.348 54.000 0.030 0.000 0.877 32 D CB -0.104 40.709 40.800 0.022 0.000 0.924 32 D HN 0.610 nan 8.370 nan 0.000 0.515 33 D N -0.147 120.264 120.400 0.018 0.000 2.395 33 D HA 0.196 4.837 4.640 0.002 0.000 0.213 33 D C 0.662 176.966 176.300 0.006 0.000 1.110 33 D CA -0.379 53.625 54.000 0.008 0.000 0.835 33 D CB -0.200 40.603 40.800 0.006 0.000 0.965 33 D HN 0.210 nan 8.370 nan 0.000 0.505 34 A N 1.105 123.940 122.820 0.024 0.000 2.429 34 A HA 0.474 4.795 4.320 0.002 0.000 0.242 34 A C 0.644 178.224 177.584 -0.008 0.000 1.088 34 A CA 0.275 52.336 52.037 0.039 0.000 0.784 34 A CB 0.116 19.217 19.000 0.168 0.000 1.038 34 A HN 0.346 nan 8.150 nan 0.000 0.501 35 T N -2.034 112.513 114.554 -0.010 0.000 2.893 35 T HA 0.613 4.964 4.350 0.002 0.000 0.293 35 T C -0.941 173.714 174.700 -0.076 0.000 1.027 35 T CA -0.682 61.381 62.100 -0.061 0.000 0.988 35 T CB 1.346 70.187 68.868 -0.045 0.000 1.043 35 T HN 0.725 nan 8.240 nan 0.000 0.461 36 V N 2.282 122.090 119.914 -0.177 0.000 2.444 36 V HA 0.530 4.651 4.120 0.002 0.000 0.294 36 V C -0.246 175.686 176.094 -0.269 0.000 1.022 36 V CA -0.661 61.494 62.300 -0.242 0.000 0.850 36 V CB 1.428 32.948 31.823 -0.505 0.000 0.992 36 V HN 1.072 nan 8.190 nan 0.000 0.426 37 E N 3.904 124.015 120.200 -0.148 0.000 2.256 37 E HA 0.351 4.702 4.350 0.002 0.000 0.243 37 E C -1.418 175.150 176.600 -0.054 0.000 0.925 37 E CA -0.382 55.951 56.400 -0.112 0.000 0.748 37 E CB 0.737 30.412 29.700 -0.042 0.000 1.206 37 E HN 0.675 nan 8.360 nan 0.000 0.428 38 D N 5.677 126.016 120.400 -0.102 0.000 2.542 38 D HA 0.311 4.952 4.640 0.002 0.000 0.252 38 D C -2.557 173.877 176.300 0.225 0.000 1.222 38 D CA -1.878 52.210 54.000 0.146 0.000 0.895 38 D CB 1.861 42.808 40.800 0.245 0.000 1.207 38 D HN 0.253 nan 8.370 nan 0.000 0.558 39 P HA 0.245 nan 4.420 nan 0.000 0.281 39 P C -0.140 177.092 177.300 -0.112 0.000 1.281 39 P CA -0.622 62.447 63.100 -0.052 0.000 0.811 39 P CB 1.045 32.230 31.700 -0.857 0.000 1.154 40 V N 0.427 120.274 119.914 -0.112 0.000 2.617 40 V HA 0.228 4.349 4.120 0.002 0.000 0.304 40 V C 1.768 177.791 176.094 -0.117 0.000 1.040 40 V CA 2.301 64.553 62.300 -0.079 0.000 1.149 40 V CB -0.486 31.306 31.823 -0.052 0.000 0.914 40 V HN 1.121 nan 8.190 nan 0.000 0.487 41 G N 3.634 112.385 108.800 -0.081 0.000 2.232 41 G HA2 -0.221 3.740 3.960 0.002 0.000 0.226 41 G HA3 -0.221 3.740 3.960 0.002 0.000 0.226 41 G C 0.346 175.201 174.900 -0.075 0.000 0.996 41 G CA 0.236 45.287 45.100 -0.081 0.000 0.626 41 G HN 1.272 nan 8.290 nan 0.000 0.509 42 S N 0.319 115.972 115.700 -0.079 0.000 2.693 42 S HA 0.624 5.095 4.470 0.002 0.000 0.276 42 S C -0.041 174.527 174.600 -0.054 0.000 1.192 42 S CA -0.086 58.077 58.200 -0.063 0.000 0.994 42 S CB 1.473 64.640 63.200 -0.055 0.000 1.012 42 S HN 0.345 nan 8.310 nan 0.000 0.550 43 E N 1.946 122.119 120.200 -0.045 0.000 2.292 43 E HA 0.289 4.640 4.350 0.002 0.000 0.265 43 E C -2.442 174.119 176.600 -0.065 0.000 1.093 43 E CA -1.279 55.094 56.400 -0.045 0.000 0.922 43 E CB -0.741 28.939 29.700 -0.033 0.000 1.001 43 E HN 0.425 nan 8.360 nan 0.000 0.444 44 P HA 0.069 nan 4.420 nan 0.000 0.268 44 P C -0.716 176.518 177.300 -0.109 0.000 1.204 44 P CA -0.221 62.819 63.100 -0.100 0.000 0.768 44 P CB 0.635 32.293 31.700 -0.070 0.000 0.842 45 R N 1.397 121.797 120.500 -0.167 0.000 2.297 45 R HA 0.558 4.899 4.340 0.002 0.000 0.308 45 R C 0.315 176.537 176.300 -0.129 0.000 1.029 45 R CA -0.197 55.815 56.100 -0.147 0.000 0.929 45 R CB 0.762 30.943 30.300 -0.199 0.000 1.046 45 R HN 0.324 nan 8.270 nan 0.000 0.461 46 S N 1.572 117.222 115.700 -0.084 0.000 2.501 46 S HA 0.785 5.256 4.470 0.002 0.000 0.301 46 S C -0.400 174.167 174.600 -0.055 0.000 1.096 46 S CA 0.258 58.419 58.200 -0.066 0.000 1.063 46 S CB 1.146 64.321 63.200 -0.043 0.000 1.042 46 S HN 0.943 nan 8.310 nan 0.000 0.494 47 G N 2.867 111.638 108.800 -0.048 0.000 2.705 47 G HA2 -0.165 3.796 3.960 0.002 0.000 0.686 47 G HA3 -0.165 3.796 3.960 0.002 0.000 0.686 47 G C 0.447 175.324 174.900 -0.038 0.000 1.285 47 G CA -0.201 44.879 45.100 -0.032 0.000 0.800 47 G HN 0.818 nan 8.290 nan 0.000 0.611 48 T N 1.363 115.907 114.554 -0.016 0.000 2.635 48 T HA -0.082 4.269 4.350 0.002 0.000 0.267 48 T C 2.954 177.652 174.700 -0.005 0.000 1.040 48 T CA 3.385 65.481 62.100 -0.006 0.000 1.156 48 T CB -0.551 68.325 68.868 0.014 0.000 0.863 48 T HN 1.717 nan 8.240 nan 0.000 0.430 49 A N 1.510 124.329 122.820 -0.001 0.000 1.865 49 A HA 0.080 4.401 4.320 0.002 0.000 0.217 49 A C 2.694 180.279 177.584 0.002 0.000 1.191 49 A CA 2.169 54.208 52.037 0.004 0.000 0.623 49 A CB -1.323 17.679 19.000 0.002 0.000 0.826 49 A HN 0.536 nan 8.150 nan 0.000 0.444 50 A N -0.115 122.697 122.820 -0.013 0.000 1.883 50 A HA -0.149 4.172 4.320 0.002 0.000 0.217 50 A C 2.148 179.725 177.584 -0.012 0.000 1.186 50 A CA 1.720 53.747 52.037 -0.017 0.000 0.624 50 A CB -0.715 18.261 19.000 -0.041 0.000 0.822 50 A HN 0.524 nan 8.150 nan 0.000 0.444 51 I N -1.222 119.317 120.570 -0.052 0.000 2.226 51 I HA -0.258 3.913 4.170 0.002 0.000 0.245 51 I C 2.735 178.902 176.117 0.084 0.000 1.100 51 I CA 1.729 62.986 61.300 -0.071 0.000 1.374 51 I CB -0.321 37.550 38.000 -0.217 0.000 1.057 51 I HN 0.360 nan 8.210 nan 0.000 0.413 52 R N 0.862 121.404 120.500 0.071 0.000 2.096 52 R HA -0.241 4.100 4.340 0.002 0.000 0.235 52 R C 2.251 178.606 176.300 0.093 0.000 1.127 52 R CA 1.798 57.962 56.100 0.106 0.000 0.968 52 R CB -0.088 30.249 30.300 0.062 0.000 0.861 52 R HN 0.241 nan 8.270 nan 0.000 0.440 53 E N 0.056 120.292 120.200 0.059 0.000 2.077 53 E HA -0.219 4.132 4.350 0.002 0.000 0.193 53 E C 1.570 178.181 176.600 0.018 0.000 0.989 53 E CA 1.457 57.877 56.400 0.032 0.000 0.800 53 E CB -0.464 29.252 29.700 0.027 0.000 0.746 53 E HN 0.349 nan 8.360 nan 0.000 0.452 54 F N -0.043 119.836 119.950 -0.118 0.000 2.046 54 F HA -0.229 4.299 4.527 0.001 0.000 0.297 54 F C 1.856 177.506 175.800 -0.250 0.000 1.123 54 F CA 1.965 59.830 58.000 -0.225 0.000 1.199 54 F CB -0.726 38.050 39.000 -0.373 0.000 0.972 54 F HN 0.113 nan 8.300 nan 0.000 0.474 55 Y N -0.103 120.186 120.300 -0.019 0.000 2.352 55 Y HA -0.059 4.492 4.550 0.001 0.000 0.292 55 Y C 2.491 178.311 175.900 -0.133 0.000 1.136 55 Y CA 0.741 58.783 58.100 -0.097 0.000 1.227 55 Y CB -0.885 37.614 38.460 0.066 0.000 0.991 55 Y HN 0.197 nan 8.280 nan 0.000 0.545 56 A N 0.817 123.650 122.820 0.021 0.000 1.865 56 A HA -0.230 4.091 4.320 0.002 0.000 0.217 56 A C 2.075 179.605 177.584 -0.089 0.000 1.191 56 A CA 2.035 54.064 52.037 -0.014 0.000 0.623 56 A CB -0.698 18.298 19.000 -0.007 0.000 0.826 56 A HN 0.442 nan 8.150 nan 0.000 0.444 57 N N 0.317 118.920 118.700 -0.161 0.000 2.166 57 N HA -0.089 4.652 4.740 0.002 0.000 0.186 57 N C 1.841 177.191 175.510 -0.267 0.000 1.019 57 N CA 1.509 54.436 53.050 -0.205 0.000 0.856 57 N CB -0.425 37.924 38.487 -0.230 0.000 0.993 57 N HN 0.432 nan 8.380 nan 0.000 0.426 58 S N 0.897 116.382 115.700 -0.359 0.000 2.447 58 S HA 0.071 4.542 4.470 0.002 0.000 0.233 58 S C 1.627 176.108 174.600 -0.198 0.000 1.006 58 S CA 0.452 58.446 58.200 -0.344 0.000 0.957 58 S CB 0.017 62.977 63.200 -0.400 0.000 0.773 58 S HN 0.286 nan 8.310 nan 0.000 0.507 59 L N 0.588 121.736 121.223 -0.125 0.000 2.728 59 L HA 0.241 4.582 4.340 0.002 0.000 0.235 59 L C 1.572 178.395 176.870 -0.078 0.000 1.197 59 L CA -0.052 54.742 54.840 -0.076 0.000 0.992 59 L CB -0.003 42.038 42.059 -0.031 0.000 1.263 59 L HN 0.033 nan 8.230 nan 0.000 0.484 60 K N 0.765 121.096 120.400 -0.116 0.000 2.097 60 K HA 0.042 4.363 4.320 0.002 0.000 0.206 60 K C 0.408 176.969 176.600 -0.066 0.000 1.049 60 K CA 1.104 57.334 56.287 -0.096 0.000 0.933 60 K CB -0.009 32.407 32.500 -0.139 0.000 0.717 60 K HN 0.204 nan 8.250 nan 0.000 0.442 61 L N 1.739 122.911 121.223 -0.085 0.000 2.346 61 L HA 0.404 4.745 4.340 0.002 0.000 0.274 61 L C -2.280 174.589 176.870 -0.001 0.000 1.007 61 L CA -2.560 52.268 54.840 -0.021 0.000 0.818 61 L CB 1.526 43.578 42.059 -0.012 0.000 1.284 61 L HN -0.062 nan 8.230 nan 0.000 0.424 62 P HA 0.113 nan 4.420 nan 0.000 0.265 62 P C -1.147 176.190 177.300 0.061 0.000 1.193 62 P CA 0.164 63.284 63.100 0.034 0.000 0.765 62 P CB 0.738 32.461 31.700 0.039 0.000 0.823 63 L N 2.154 123.403 121.223 0.044 0.000 2.334 63 L HA 0.669 5.009 4.340 0.002 0.000 0.276 63 L C 0.444 177.352 176.870 0.063 0.000 1.014 63 L CA -1.085 53.800 54.840 0.076 0.000 0.815 63 L CB 1.925 44.012 42.059 0.046 0.000 1.268 63 L HN 0.328 nan 8.230 nan 0.000 0.428 64 A N 3.414 126.286 122.820 0.086 0.000 2.277 64 A HA 0.688 5.009 4.320 0.002 0.000 0.318 64 A C -0.620 177.013 177.584 0.081 0.000 1.339 64 A CA -0.437 51.637 52.037 0.061 0.000 0.875 64 A CB 0.666 19.695 19.000 0.049 0.000 1.158 64 A HN 0.404 nan 8.150 nan 0.000 0.514 65 V N 3.022 122.978 119.914 0.071 0.000 2.417 65 V HA 0.505 4.626 4.120 0.002 0.000 0.291 65 V C -0.201 175.953 176.094 0.099 0.000 1.024 65 V CA -0.396 61.975 62.300 0.119 0.000 0.861 65 V CB 1.341 33.215 31.823 0.085 0.000 0.985 65 V HN 0.950 nan 8.190 nan 0.000 0.436 66 E N 3.980 124.277 120.200 0.162 0.000 2.314 66 E HA 0.540 4.891 4.350 0.002 0.000 0.272 66 E C -1.387 175.332 176.600 0.198 0.000 0.884 66 E CA -0.874 55.600 56.400 0.123 0.000 0.753 66 E CB 2.901 32.648 29.700 0.079 0.000 1.213 66 E HN 0.482 nan 8.360 nan 0.000 0.432 67 L N 1.807 123.111 121.223 0.135 0.000 2.380 67 L HA 0.168 4.509 4.340 0.002 0.000 0.273 67 L C 1.339 178.290 176.870 0.136 0.000 1.138 67 L CA 0.261 55.203 54.840 0.170 0.000 0.832 67 L CB 0.672 42.770 42.059 0.066 0.000 1.124 67 L HN 0.795 nan 8.230 nan 0.000 0.454 68 T N -1.286 113.363 114.554 0.158 0.000 3.023 68 T HA 0.270 4.621 4.350 0.002 0.000 0.253 68 T C 0.490 175.239 174.700 0.081 0.000 1.038 68 T CA -0.128 62.030 62.100 0.097 0.000 0.962 68 T CB 0.396 69.311 68.868 0.078 0.000 1.018 68 T HN 0.597 nan 8.240 nan 0.000 0.521 69 Q N 0.766 120.627 119.800 0.101 0.000 2.590 69 Q HA 0.310 4.651 4.340 0.002 0.000 0.295 69 Q C -1.295 174.754 176.000 0.082 0.000 0.973 69 Q CA -1.123 54.729 55.803 0.080 0.000 0.768 69 Q CB 2.048 30.835 28.738 0.082 0.000 1.479 69 Q HN 0.589 nan 8.270 nan 0.000 0.419 70 E N 0.211 120.448 120.200 0.062 0.000 2.437 70 E HA 0.171 4.522 4.350 0.002 0.000 0.263 70 E C -0.538 176.106 176.600 0.074 0.000 1.030 70 E CA -0.244 56.187 56.400 0.052 0.000 0.934 70 E CB 0.515 30.239 29.700 0.039 0.000 0.943 70 E HN 0.157 nan 8.360 nan 0.000 0.444 71 V N 2.519 122.469 119.914 0.059 0.000 2.686 71 V HA 0.143 4.264 4.120 0.002 0.000 0.295 71 V C 0.298 176.441 176.094 0.082 0.000 1.055 71 V CA -0.280 62.070 62.300 0.084 0.000 1.050 71 V CB 0.859 32.697 31.823 0.026 0.000 0.984 71 V HN 0.589 nan 8.190 nan 0.000 0.482 72 R N 2.762 123.330 120.500 0.114 0.000 2.294 72 R HA 0.780 5.121 4.340 0.002 0.000 0.319 72 R C -0.424 175.941 176.300 0.108 0.000 0.984 72 R CA -0.050 56.107 56.100 0.096 0.000 0.861 72 R CB 1.598 31.958 30.300 0.100 0.000 1.104 72 R HN 0.937 nan 8.270 nan 0.000 0.451 73 A N 1.627 124.492 122.820 0.076 0.000 2.488 73 A HA 0.794 5.115 4.320 0.002 0.000 0.298 73 A C -1.478 176.135 177.584 0.048 0.000 1.044 73 A CA -0.751 51.328 52.037 0.069 0.000 0.693 73 A CB 1.815 20.830 19.000 0.024 0.000 1.272 73 A HN 0.501 nan 8.150 nan 0.000 0.402 74 V N 1.027 120.976 119.914 0.059 0.000 3.174 74 V HA 0.577 4.698 4.120 0.002 0.000 0.280 74 V C 0.148 176.276 176.094 0.058 0.000 1.554 74 V CA 0.481 62.807 62.300 0.044 0.000 1.016 74 V CB 1.659 33.510 31.823 0.048 0.000 1.197 74 V HN 2.893 nan 8.190 nan 0.000 0.453 75 A N 4.766 127.610 122.820 0.039 0.000 2.103 75 A HA -0.153 4.168 4.320 0.002 0.000 0.269 75 A C 0.990 178.619 177.584 0.075 0.000 1.346 75 A CA 1.473 53.539 52.037 0.048 0.000 0.755 75 A CB -1.745 17.287 19.000 0.054 0.000 1.146 75 A HN 2.042 nan 8.150 nan 0.000 0.330 76 N N -1.358 117.374 118.700 0.053 0.000 2.732 76 N HA -0.184 4.557 4.740 0.002 0.000 0.250 76 N C -0.020 175.632 175.510 0.238 0.000 1.097 76 N CA 2.112 55.224 53.050 0.104 0.000 0.812 76 N CB -0.809 37.749 38.487 0.120 0.000 1.148 76 N HN 1.011 nan 8.380 nan 0.000 0.572 77 E N -0.602 119.726 120.200 0.213 0.000 2.343 77 E HA 0.818 5.169 4.350 0.002 0.000 0.270 77 E C -0.739 176.048 176.600 0.312 0.000 0.895 77 E CA -0.719 55.871 56.400 0.316 0.000 0.767 77 E CB 2.323 32.234 29.700 0.352 0.000 1.248 77 E HN 0.226 nan 8.360 nan 0.000 0.440 78 A N 0.868 123.918 122.820 0.383 0.000 2.549 78 A HA 0.850 5.171 4.320 0.002 0.000 0.297 78 A C -1.691 176.095 177.584 0.336 0.000 1.061 78 A CA -0.391 51.852 52.037 0.343 0.000 0.690 78 A CB 1.863 21.104 19.000 0.402 0.000 1.287 78 A HN 0.566 nan 8.150 nan 0.000 0.402 79 A N 0.788 123.772 122.820 0.273 0.000 2.486 79 A HA 0.929 5.250 4.320 0.002 0.000 0.300 79 A C -1.020 176.687 177.584 0.205 0.000 1.048 79 A CA -0.507 51.629 52.037 0.165 0.000 0.696 79 A CB 0.814 19.901 19.000 0.145 0.000 1.278 79 A HN 1.919 nan 8.150 nan 0.000 0.405 80 F N -0.429 119.537 119.950 0.026 0.000 2.613 80 F HA 0.876 5.404 4.527 0.001 0.000 0.310 80 F C -0.062 175.874 175.800 0.226 0.000 1.085 80 F CA -1.213 56.825 58.000 0.063 0.000 0.945 80 F CB 1.522 40.493 39.000 -0.048 0.000 1.298 80 F HN 0.771 nan 8.300 nan 0.000 0.455 81 A N 2.848 125.898 122.820 0.382 0.000 2.292 81 A HA 0.905 5.226 4.320 0.002 0.000 0.319 81 A C -1.125 176.747 177.584 0.480 0.000 1.206 81 A CA -0.521 51.702 52.037 0.310 0.000 0.835 81 A CB 0.310 19.405 19.000 0.159 0.000 1.164 81 A HN 1.212 nan 8.150 nan 0.000 0.505 82 F N 1.220 121.252 119.950 0.137 0.000 3.052 82 F HA 0.800 5.328 4.527 0.001 0.000 0.323 82 F C -1.200 174.652 175.800 0.086 0.000 1.178 82 F CA -1.355 56.727 58.000 0.137 0.000 0.892 82 F CB 1.136 40.279 39.000 0.238 0.000 1.416 82 F HN 0.567 nan 8.300 nan 0.000 0.488 83 I N 0.463 121.073 120.570 0.067 0.000 2.934 83 I HA 0.821 4.992 4.170 0.002 0.000 0.306 83 I C -1.703 174.477 176.117 0.105 0.000 1.110 83 I CA -1.442 59.812 61.300 -0.076 0.000 1.019 83 I CB 1.520 39.497 38.000 -0.038 0.000 1.227 83 I HN 0.567 nan 8.210 nan 0.000 0.434 84 V N 3.151 123.086 119.914 0.035 0.000 2.419 84 V HA 0.439 4.560 4.120 0.002 0.000 0.287 84 V C 0.007 176.190 176.094 0.148 0.000 1.017 84 V CA -0.205 62.182 62.300 0.145 0.000 0.844 84 V CB 1.290 33.199 31.823 0.143 0.000 1.011 84 V HN 0.872 nan 8.190 nan 0.000 0.429 85 S N 5.766 121.541 115.700 0.125 0.000 2.475 85 S HA 0.939 5.410 4.470 0.002 0.000 0.298 85 S C -0.597 174.090 174.600 0.145 0.000 1.119 85 S CA -0.508 57.708 58.200 0.026 0.000 1.085 85 S CB 1.347 64.537 63.200 -0.018 0.000 1.028 85 S HN 0.719 nan 8.310 nan 0.000 0.489 86 F N -0.626 119.327 119.950 0.004 0.000 2.817 86 F HA 0.752 5.280 4.527 0.001 0.000 0.317 86 F C -1.013 174.809 175.800 0.036 0.000 1.168 86 F CA -1.127 56.881 58.000 0.013 0.000 0.911 86 F CB 0.981 39.979 39.000 -0.003 0.000 1.337 86 F HN 0.427 nan 8.300 nan 0.000 0.464 87 E N -0.123 120.243 120.200 0.276 0.000 2.392 87 E HA 0.595 4.946 4.350 0.002 0.000 0.269 87 E C -2.298 174.544 176.600 0.403 0.000 0.924 87 E CA -1.146 55.370 56.400 0.194 0.000 0.784 87 E CB 3.339 33.099 29.700 0.099 0.000 1.292 87 E HN 0.672 nan 8.360 nan 0.000 0.447 88 Y N 0.395 120.773 120.300 0.129 0.000 2.452 88 Y HA 0.013 4.564 4.550 0.002 0.000 0.323 88 Y C -1.136 174.806 175.900 0.071 0.000 1.244 88 Y CA -0.453 57.717 58.100 0.118 0.000 1.158 88 Y CB 0.862 39.427 38.460 0.174 0.000 1.332 88 Y HN 0.698 nan 8.280 nan 0.000 0.456 89 Q N 3.563 123.060 119.800 -0.506 0.000 2.457 89 Q HA -0.194 4.147 4.340 0.002 0.000 0.283 89 Q C 0.617 176.530 176.000 -0.145 0.000 1.234 89 Q CA 1.475 57.046 55.803 -0.386 0.000 0.877 89 Q CB -1.492 26.992 28.738 -0.422 0.000 1.250 89 Q HN 1.716 nan 8.270 nan 0.000 0.481 90 G N 0.646 109.397 108.800 -0.082 0.000 2.387 90 G HA2 -0.224 3.737 3.960 0.002 0.000 0.270 90 G HA3 -0.224 3.737 3.960 0.002 0.000 0.270 90 G C -0.498 174.389 174.900 -0.022 0.000 0.957 90 G CA 0.408 45.485 45.100 -0.038 0.000 1.352 90 G HN 0.232 nan 8.290 nan 0.000 0.457 91 R N 0.245 120.742 120.500 -0.005 0.000 4.264 91 R HA 0.134 4.475 4.340 0.002 0.000 0.269 91 R C -0.738 175.542 176.300 -0.035 0.000 1.051 91 R CA -0.668 55.426 56.100 -0.010 0.000 1.332 91 R CB 0.667 30.971 30.300 0.008 0.000 1.251 91 R HN 0.560 nan 8.270 nan 0.000 0.538 92 K N 2.194 122.554 120.400 -0.067 0.000 2.234 92 K HA 0.425 4.746 4.320 0.002 0.000 0.282 92 K C -0.859 175.613 176.600 -0.213 0.000 1.039 92 K CA 0.102 56.310 56.287 -0.131 0.000 0.928 92 K CB 0.961 33.407 32.500 -0.090 0.000 1.039 92 K HN 0.452 nan 8.250 nan 0.000 0.470 93 T N 2.496 116.785 114.554 -0.441 0.000 2.876 93 T HA 0.387 4.738 4.350 0.002 0.000 0.289 93 T C -1.292 173.089 174.700 -0.531 0.000 1.014 93 T CA -0.634 61.161 62.100 -0.509 0.000 0.986 93 T CB 1.670 70.131 68.868 -0.679 0.000 1.021 93 T HN 0.271 nan 8.240 nan 0.000 0.458 94 V N 3.249 123.029 119.914 -0.223 0.000 2.483 94 V HA 0.529 4.650 4.120 0.002 0.000 0.297 94 V C -0.451 175.670 176.094 0.046 0.000 1.027 94 V CA -0.750 61.486 62.300 -0.105 0.000 0.855 94 V CB 1.823 33.592 31.823 -0.091 0.000 0.995 94 V HN 0.713 nan 8.190 nan 0.000 0.424 95 V N 3.658 123.578 119.914 0.009 0.000 2.459 95 V HA 0.784 4.905 4.120 0.002 0.000 0.295 95 V C 0.375 176.397 176.094 -0.121 0.000 1.029 95 V CA -0.452 61.834 62.300 -0.024 0.000 0.874 95 V CB 1.793 33.490 31.823 -0.210 0.000 0.985 95 V HN 0.974 nan 8.190 nan 0.000 0.438 96 A N 7.643 130.432 122.820 -0.052 0.000 2.508 96 A HA 0.824 5.145 4.320 0.002 0.000 0.336 96 A C -2.508 174.958 177.584 -0.197 0.000 1.360 96 A CA -1.317 50.618 52.037 -0.170 0.000 0.841 96 A CB 0.581 19.559 19.000 -0.036 0.000 1.136 96 A HN 0.613 nan 8.150 nan 0.000 0.489 97 P HA 0.700 nan 4.420 nan 0.000 0.307 97 P C -0.741 176.417 177.300 -0.236 0.000 1.307 97 P CA -0.741 62.223 63.100 -0.227 0.000 0.814 97 P CB 1.623 33.210 31.700 -0.189 0.000 1.311 98 I N 0.396 120.966 120.570 0.001 0.000 2.478 98 I HA 0.290 4.461 4.170 0.002 0.000 0.287 98 I C -0.660 175.463 176.117 0.010 0.000 1.042 98 I CA -0.496 60.816 61.300 0.019 0.000 1.067 98 I CB 1.812 39.822 38.000 0.017 0.000 1.233 98 I HN 0.104 nan 8.210 nan 0.000 0.431 99 D N 3.476 123.731 120.400 -0.241 0.000 2.217 99 D HA 0.362 5.003 4.640 0.002 0.000 0.248 99 D C -0.773 175.276 176.300 -0.419 0.000 1.008 99 D CA 0.040 53.781 54.000 -0.431 0.000 0.914 99 D CB 1.264 41.456 40.800 -1.015 0.000 1.182 99 D HN 0.393 nan 8.370 nan 0.000 0.451 100 H N 1.164 120.128 119.070 -0.176 0.000 2.529 100 H HA 0.439 4.996 4.556 0.001 0.000 0.348 100 H C -1.567 173.914 175.328 0.254 0.000 1.079 100 H CA -0.581 55.464 56.048 -0.007 0.000 1.198 100 H CB 0.308 30.095 29.762 0.041 0.000 1.521 100 H HN 0.062 nan 8.280 nan 0.000 0.514 101 F N 3.772 123.442 119.950 -0.466 0.000 2.482 101 F HA 0.459 4.987 4.527 0.002 0.000 0.331 101 F C 0.106 175.565 175.800 -0.568 0.000 1.115 101 F CA -0.836 56.867 58.000 -0.495 0.000 0.955 101 F CB 1.556 40.367 39.000 -0.316 0.000 1.136 101 F HN 0.522 nan 8.300 nan 0.000 0.452 102 R N 3.914 124.181 120.500 -0.389 0.000 2.393 102 R HA 0.586 4.927 4.340 0.002 0.000 0.315 102 R C -1.723 174.451 176.300 -0.210 0.000 0.952 102 R CA -0.334 55.671 56.100 -0.158 0.000 0.842 102 R CB 0.764 31.002 30.300 -0.103 0.000 1.163 102 R HN 0.371 nan 8.270 nan 0.000 0.450 103 F N 2.456 122.370 119.950 -0.060 0.000 2.440 103 F HA 0.355 4.884 4.527 0.002 0.000 0.328 103 F C 1.001 176.784 175.800 -0.028 0.000 1.070 103 F CA -0.632 57.334 58.000 -0.057 0.000 1.011 103 F CB 1.190 40.187 39.000 -0.005 0.000 1.226 103 F HN 0.576 nan 8.300 nan 0.000 0.491 104 N N -0.408 118.385 118.700 0.155 0.000 2.538 104 N HA 0.380 5.121 4.740 0.002 0.000 0.292 104 N C 1.019 176.582 175.510 0.087 0.000 1.262 104 N CA -0.426 52.676 53.050 0.087 0.000 0.976 104 N CB 1.024 39.535 38.487 0.041 0.000 1.161 104 N HN 0.663 nan 8.380 nan 0.000 0.598 105 G N -0.728 108.099 108.800 0.046 0.000 2.450 105 G HA2 -0.205 3.756 3.960 0.002 0.000 0.220 105 G HA3 -0.205 3.756 3.960 0.002 0.000 0.220 105 G C 1.074 175.977 174.900 0.005 0.000 1.130 105 G CA 0.754 45.867 45.100 0.021 0.000 0.760 105 G HN 0.725 nan 8.290 nan 0.000 0.557 106 A N 0.001 122.831 122.820 0.016 0.000 2.359 106 A HA 0.492 4.813 4.320 0.002 0.000 0.240 106 A C 1.956 179.550 177.584 0.016 0.000 1.306 106 A CA 1.058 53.096 52.037 0.002 0.000 0.898 106 A CB -0.832 18.174 19.000 0.010 0.000 0.956 106 A HN 1.528 nan 8.150 nan 0.000 0.497 107 G N -0.395 108.432 108.800 0.045 0.000 2.168 107 G HA2 -0.304 3.657 3.960 0.002 0.000 0.263 107 G HA3 -0.304 3.657 3.960 0.002 0.000 0.263 107 G C 0.274 175.424 174.900 0.416 0.000 0.977 107 G CA 0.935 46.133 45.100 0.164 0.000 0.659 107 G HN 0.638 nan 8.290 nan 0.000 0.533 108 K N -0.296 120.229 120.400 0.210 0.000 2.087 108 K HA 0.600 4.921 4.320 0.002 0.000 0.255 108 K C 0.384 176.912 176.600 -0.120 0.000 0.988 108 K CA -0.851 55.475 56.287 0.065 0.000 0.915 108 K CB 2.072 34.574 32.500 0.003 0.000 1.043 108 K HN 0.010 nan 8.250 nan 0.000 0.457 109 V N 2.887 122.495 119.914 -0.509 0.000 2.455 109 V HA -0.012 4.109 4.120 0.002 0.000 0.273 109 V C 1.063 176.899 176.094 -0.429 0.000 1.045 109 V CA -0.184 61.582 62.300 -0.890 0.000 0.976 109 V CB 0.900 31.751 31.823 -1.619 0.000 0.993 109 V HN 0.746 nan 8.190 nan 0.000 0.475 110 V N 1.421 121.165 119.914 -0.284 0.000 3.660 110 V HA 0.398 4.519 4.120 0.002 0.000 0.276 110 V C 0.630 176.681 176.094 -0.071 0.000 1.317 110 V CA 0.581 62.820 62.300 -0.102 0.000 1.097 110 V CB 0.520 32.312 31.823 -0.051 0.000 0.863 110 V HN 0.725 nan 8.190 nan 0.000 0.438 111 S N 1.163 116.771 115.700 -0.154 0.000 2.563 111 S HA 0.739 5.210 4.470 0.002 0.000 0.279 111 S C -1.014 173.520 174.600 -0.110 0.000 1.155 111 S CA -0.509 57.645 58.200 -0.075 0.000 0.928 111 S CB 1.645 64.821 63.200 -0.041 0.000 1.107 111 S HN 0.784 nan 8.310 nan 0.000 0.462 112 M N 3.843 123.466 119.600 0.039 0.000 2.530 112 M HA 0.774 5.255 4.480 0.002 0.000 0.307 112 M C -1.324 175.066 176.300 0.149 0.000 1.161 112 M CA -0.114 55.276 55.300 0.150 0.000 0.903 112 M CB 1.977 34.767 32.600 0.317 0.000 1.711 112 M HN 0.533 nan 8.290 nan 0.000 0.451 113 R N 2.258 122.876 120.500 0.196 0.000 2.522 113 R HA 0.819 5.159 4.340 0.002 0.000 0.283 113 R C -1.636 174.782 176.300 0.197 0.000 1.074 113 R CA -0.823 55.377 56.100 0.166 0.000 0.925 113 R CB 2.308 32.707 30.300 0.166 0.000 1.205 113 R HN 0.971 nan 8.270 nan 0.000 0.436 114 A N 4.176 127.139 122.820 0.238 0.000 2.258 114 A HA 0.438 4.759 4.320 0.002 0.000 0.316 114 A C -0.713 177.087 177.584 0.359 0.000 1.279 114 A CA -0.567 51.687 52.037 0.361 0.000 0.876 114 A CB 0.616 19.939 19.000 0.539 0.000 1.170 114 A HN 0.706 nan 8.150 nan 0.000 0.520 115 L N 5.951 127.342 121.223 0.279 0.000 2.264 115 L HA 0.677 5.018 4.340 0.002 0.000 0.287 115 L C -1.120 175.912 176.870 0.271 0.000 1.039 115 L CA -0.444 54.493 54.840 0.163 0.000 0.829 115 L CB 0.320 42.424 42.059 0.075 0.000 1.211 115 L HN 0.851 nan 8.230 nan 0.000 0.427 116 W N 3.838 125.142 121.300 0.006 0.000 3.363 116 W HA 0.728 5.389 4.660 0.001 0.000 0.306 116 W C -0.862 175.656 176.519 -0.002 0.000 1.253 116 W CA -1.128 56.214 57.345 -0.006 0.000 1.195 116 W CB 0.657 30.114 29.460 -0.006 0.000 1.366 116 W HN 0.554 nan 8.180 nan 0.000 0.551 117 G N 0.697 109.543 108.800 0.077 0.000 3.176 117 G HA2 0.345 4.306 3.960 0.002 0.000 0.272 117 G HA3 0.345 4.306 3.960 0.002 0.000 0.272 117 G C 0.148 175.082 174.900 0.057 0.000 1.349 117 G CA -0.542 44.519 45.100 -0.065 0.000 0.953 117 G HN 0.356 nan 8.290 nan 0.000 0.559 118 E N -0.369 119.830 120.200 -0.002 0.000 2.204 118 E HA -0.087 4.264 4.350 0.002 0.000 0.195 118 E C 1.912 178.499 176.600 -0.021 0.000 0.990 118 E CA 0.809 57.218 56.400 0.016 0.000 0.821 118 E CB 0.057 29.752 29.700 -0.008 0.000 0.750 118 E HN 0.255 nan 8.360 nan 0.000 0.477 119 K N 0.459 120.840 120.400 -0.031 0.000 2.459 119 K HA 0.038 4.359 4.320 0.002 0.000 0.193 119 K C 0.757 177.270 176.600 -0.145 0.000 1.030 119 K CA 0.302 56.544 56.287 -0.076 0.000 1.026 119 K CB -0.000 32.481 32.500 -0.032 0.000 0.809 119 K HN 0.086 nan 8.250 nan 0.000 0.504 120 N N -0.409 118.257 118.700 -0.057 0.000 2.235 120 N HA 0.207 4.948 4.740 0.002 0.000 0.209 120 N C -0.754 174.717 175.510 -0.065 0.000 1.122 120 N CA -0.014 53.032 53.050 -0.007 0.000 0.845 120 N CB 0.668 39.258 38.487 0.170 0.000 1.004 120 N HN 0.006 nan 8.380 nan 0.000 0.499 121 I N 1.076 121.528 120.570 -0.196 0.000 2.355 121 I HA 0.228 4.399 4.170 0.002 0.000 0.288 121 I C -0.864 175.084 176.117 -0.282 0.000 0.999 121 I CA -0.772 60.481 61.300 -0.078 0.000 1.163 121 I CB 0.855 38.904 38.000 0.082 0.000 1.316 121 I HN 0.072 nan 8.210 nan 0.000 0.454 122 H N 5.073 124.138 119.070 -0.009 0.000 2.685 122 H HA 0.629 5.186 4.556 0.002 0.000 0.307 122 H C -0.039 175.256 175.328 -0.056 0.000 1.017 122 H CA -0.496 55.537 56.048 -0.025 0.000 1.237 122 H CB 1.170 30.912 29.762 -0.033 0.000 1.409 122 H HN 0.683 nan 8.280 nan 0.000 0.488 123 A N 1.882 124.726 122.820 0.041 0.000 2.286 123 A HA 0.604 4.925 4.320 0.002 0.000 0.286 123 A C 1.561 179.143 177.584 -0.004 0.000 1.097 123 A CA 0.194 52.228 52.037 -0.004 0.000 0.821 123 A CB -0.120 18.882 19.000 0.004 0.000 1.076 123 A HN 1.045 nan 8.150 nan 0.000 0.490 124 G N -0.610 108.174 108.800 -0.028 0.000 2.498 124 G HA2 0.227 4.188 3.960 0.002 0.000 0.229 124 G HA3 0.227 4.188 3.960 0.002 0.000 0.229 124 G C 0.591 175.471 174.900 -0.033 0.000 1.156 124 G CA 1.137 46.223 45.100 -0.023 0.000 0.680 124 G HN 2.770 nan 8.290 nan 0.000 0.512 125 A N 0.000 122.801 122.820 -0.031 0.000 2.254 125 A HA 0.000 4.321 4.320 0.002 0.000 0.244 125 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 125 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486