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 2vxt_1_I DATA FIRST_RESID 37 DATA SEQUENCE YFGKLESKLS VIRNLNDQVL FIDQGNRPLF EDMTDSDARD NAPRTIFIIS DATA SEQUENCE MYKDSQPRGM AVTISVKAEK ISTLSAENKI ISFKEMNPPD NIKDTKSDII DATA SEQUENCE FFQRSVPGHD NKMQFESSSY EGYFLAAEKE RDLFKLILKK EDELGDRSIM DATA SEQUENCE FTVQNE 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 37 Y HA 0.000 nan 4.550 nan 0.000 0.201 37 Y C 0.000 175.628 175.900 -0.454 0.000 1.272 37 Y CA 0.000 57.851 58.100 -0.415 0.000 1.940 37 Y CB 0.000 38.046 38.460 -0.691 0.000 1.050 38 F N 2.839 122.825 119.950 0.059 0.000 2.361 38 F HA 0.649 5.176 4.527 -0.001 0.000 0.364 38 F C 0.753 176.655 175.800 0.171 0.000 1.120 38 F CA -1.348 56.715 58.000 0.106 0.000 1.102 38 F CB 1.346 40.421 39.000 0.125 0.000 1.183 38 F HN 0.491 nan 8.300 nan 0.000 0.476 39 G N 2.597 111.564 108.800 0.278 0.000 2.467 39 G HA2 0.146 4.109 3.960 0.004 0.000 0.257 39 G HA3 0.146 4.109 3.960 0.004 0.000 0.257 39 G C -0.363 174.657 174.900 0.199 0.000 1.227 39 G CA -0.779 44.454 45.100 0.222 0.000 0.835 39 G HN 0.588 nan 8.290 nan 0.000 0.556 40 K N 1.724 122.187 120.400 0.104 0.000 2.472 40 K HA 0.046 4.368 4.320 0.004 0.000 0.280 40 K C 0.852 177.355 176.600 -0.163 0.000 1.028 40 K CA -0.108 56.005 56.287 -0.291 0.000 1.045 40 K CB 0.269 32.612 32.500 -0.262 0.000 0.902 40 K HN 0.430 nan 8.250 nan 0.000 0.478 41 L N 2.921 124.018 121.223 -0.209 0.000 2.253 41 L HA 0.123 4.465 4.340 0.004 0.000 0.205 41 L C 0.459 177.276 176.870 -0.089 0.000 1.078 41 L CA 0.765 55.549 54.840 -0.094 0.000 0.805 41 L CB 0.132 42.157 42.059 -0.056 0.000 0.963 41 L HN 0.687 nan 8.230 nan 0.000 0.459 42 E N -1.373 118.748 120.200 -0.131 0.000 2.430 42 E HA 0.350 4.702 4.350 0.004 0.000 0.279 42 E C -1.336 175.207 176.600 -0.095 0.000 1.003 42 E CA -0.350 56.002 56.400 -0.080 0.000 0.801 42 E CB 2.591 32.265 29.700 -0.043 0.000 1.313 42 E HN -0.182 nan 8.360 nan 0.000 0.459 43 S N 1.282 116.954 115.700 -0.047 0.000 2.737 43 S HA 0.366 4.838 4.470 0.004 0.000 0.269 43 S C -1.678 172.923 174.600 0.001 0.000 1.150 43 S CA -0.666 57.518 58.200 -0.027 0.000 1.077 43 S CB 0.330 63.515 63.200 -0.026 0.000 1.075 43 S HN 0.372 nan 8.310 nan 0.000 0.476 44 K N 4.177 124.590 120.400 0.021 0.000 2.413 44 K HA 0.485 4.807 4.320 0.004 0.000 0.257 44 K C -0.786 175.843 176.600 0.048 0.000 0.946 44 K CA -0.612 55.696 56.287 0.035 0.000 0.823 44 K CB 1.667 34.195 32.500 0.047 0.000 1.109 44 K HN 0.554 nan 8.250 nan 0.000 0.427 45 L N 2.422 123.668 121.223 0.038 0.000 2.410 45 L HA 0.211 4.553 4.340 0.004 0.000 0.273 45 L C -0.153 176.756 176.870 0.065 0.000 1.152 45 L CA 0.184 55.049 54.840 0.041 0.000 0.855 45 L CB 0.740 42.809 42.059 0.018 0.000 1.129 45 L HN 0.620 nan 8.230 nan 0.000 0.463 46 S N 1.999 117.757 115.700 0.096 0.000 2.540 46 S HA 0.526 4.998 4.470 0.004 0.000 0.275 46 S C -0.627 174.077 174.600 0.173 0.000 1.123 46 S CA -0.665 57.611 58.200 0.127 0.000 0.907 46 S CB 2.350 65.635 63.200 0.140 0.000 1.081 46 S HN 0.210 nan 8.310 nan 0.000 0.476 47 V N 3.205 123.212 119.914 0.156 0.000 2.427 47 V HA 0.514 4.636 4.120 0.004 0.000 0.286 47 V C -0.528 175.672 176.094 0.177 0.000 1.034 47 V CA -0.483 61.930 62.300 0.188 0.000 0.893 47 V CB 1.190 33.097 31.823 0.140 0.000 0.982 47 V HN 0.772 nan 8.190 nan 0.000 0.452 48 I N 5.694 126.372 120.570 0.180 0.000 2.378 48 I HA 0.549 4.721 4.170 0.004 0.000 0.291 48 I C 0.056 176.325 176.117 0.253 0.000 0.992 48 I CA -0.489 60.895 61.300 0.141 0.000 1.154 48 I CB 1.508 39.447 38.000 -0.101 0.000 1.315 48 I HN 0.488 nan 8.210 nan 0.000 0.448 49 R N 4.126 124.807 120.500 0.302 0.000 2.637 49 R HA 0.403 4.746 4.340 0.004 0.000 0.291 49 R C -0.481 176.014 176.300 0.325 0.000 0.963 49 R CA -0.882 55.399 56.100 0.301 0.000 0.901 49 R CB 1.761 32.164 30.300 0.171 0.000 1.160 49 R HN 0.652 nan 8.270 nan 0.000 0.457 50 N N 2.291 121.068 118.700 0.128 0.000 2.495 50 N HA 0.046 4.788 4.740 0.004 0.000 0.294 50 N C 1.125 176.479 175.510 -0.259 0.000 1.276 50 N CA -0.530 52.392 53.050 -0.213 0.000 0.973 50 N CB 0.095 38.144 38.487 -0.730 0.000 1.143 50 N HN 0.647 nan 8.380 nan 0.000 0.589 51 L N -2.812 118.190 121.223 -0.368 0.000 2.191 51 L HA 0.069 4.411 4.340 0.004 0.000 0.212 51 L C 0.311 177.068 176.870 -0.189 0.000 1.103 51 L CA 1.588 56.267 54.840 -0.267 0.000 0.769 51 L CB -0.636 41.261 42.059 -0.271 0.000 0.908 51 L HN 0.441 nan 8.230 nan 0.000 0.438 52 N N -0.107 118.469 118.700 -0.205 0.000 2.279 52 N HA 0.032 4.774 4.740 0.004 0.000 0.226 52 N C -0.570 174.860 175.510 -0.134 0.000 1.126 52 N CA 0.167 53.118 53.050 -0.165 0.000 0.846 52 N CB 0.290 38.655 38.487 -0.203 0.000 1.050 52 N HN 0.255 nan 8.380 nan 0.000 0.502 53 D N 0.284 120.624 120.400 -0.101 0.000 3.059 53 D HA -0.189 4.453 4.640 0.004 0.000 0.220 53 D C -0.387 175.908 176.300 -0.008 0.000 1.169 53 D CA 1.055 55.033 54.000 -0.037 0.000 0.902 53 D CB -1.135 39.651 40.800 -0.024 0.000 1.116 53 D HN 0.506 nan 8.370 nan 0.000 0.417 54 Q N -0.092 119.684 119.800 -0.039 0.000 2.299 54 Q HA 0.465 4.807 4.340 0.004 0.000 0.246 54 Q C 0.256 176.416 176.000 0.268 0.000 0.935 54 Q CA -0.389 55.445 55.803 0.052 0.000 0.887 54 Q CB 1.718 30.427 28.738 -0.049 0.000 1.223 54 Q HN -0.026 nan 8.270 nan 0.000 0.439 55 V N 3.018 123.114 119.914 0.304 0.000 2.465 55 V HA 0.119 4.242 4.120 0.004 0.000 0.279 55 V C -0.193 176.162 176.094 0.435 0.000 1.045 55 V CA -0.607 61.898 62.300 0.342 0.000 0.938 55 V CB 1.076 33.033 31.823 0.223 0.000 0.986 55 V HN 0.563 nan 8.190 nan 0.000 0.467 56 L N 7.088 128.485 121.223 0.289 0.000 2.416 56 L HA 0.547 4.889 4.340 0.004 0.000 0.272 56 L C -0.526 176.525 176.870 0.302 0.000 1.161 56 L CA 0.438 55.195 54.840 -0.138 0.000 0.845 56 L CB 0.227 42.013 42.059 -0.456 0.000 1.119 56 L HN 0.606 nan 8.230 nan 0.000 0.464 57 F N 3.544 123.526 119.950 0.053 0.000 2.662 57 F HA 0.557 5.086 4.527 0.004 0.000 0.312 57 F C -1.130 174.783 175.800 0.188 0.000 1.113 57 F CA -1.466 56.649 58.000 0.192 0.000 0.951 57 F CB 0.849 39.896 39.000 0.078 0.000 1.344 57 F HN 0.413 nan 8.300 nan 0.000 0.462 58 I N 3.244 123.927 120.570 0.188 0.000 2.315 58 I HA 0.273 4.446 4.170 0.004 0.000 0.291 58 I C -0.596 175.583 176.117 0.104 0.000 1.006 58 I CA -0.408 60.894 61.300 0.003 0.000 1.265 58 I CB 0.472 38.281 38.000 -0.317 0.000 1.387 58 I HN 0.844 nan 8.210 nan 0.000 0.475 59 D N 6.188 126.612 120.400 0.039 0.000 2.433 59 D HA 0.033 4.675 4.640 0.004 0.000 0.255 59 D C 0.507 176.858 176.300 0.084 0.000 1.226 59 D CA -0.166 53.936 54.000 0.171 0.000 1.015 59 D CB 0.628 41.524 40.800 0.160 0.000 1.091 59 D HN 0.455 nan 8.370 nan 0.000 0.527 60 Q N -0.326 119.526 119.800 0.086 0.000 2.291 60 Q HA 0.010 4.352 4.340 0.004 0.000 0.206 60 Q C 1.640 177.656 176.000 0.027 0.000 0.976 60 Q CA 1.379 57.206 55.803 0.041 0.000 0.875 60 Q CB -0.351 28.411 28.738 0.040 0.000 0.927 60 Q HN 0.755 nan 8.270 nan 0.000 0.450 61 G N 0.594 109.416 108.800 0.037 0.000 3.233 61 G HA2 -0.031 3.931 3.960 0.004 0.000 0.227 61 G HA3 -0.031 3.931 3.960 0.004 0.000 0.227 61 G C 0.194 175.120 174.900 0.043 0.000 1.175 61 G CA -0.357 44.763 45.100 0.034 0.000 0.781 61 G HN 0.241 nan 8.290 nan 0.000 0.542 62 N N -0.586 118.134 118.700 0.034 0.000 2.782 62 N HA -0.162 4.580 4.740 0.004 0.000 0.251 62 N C 0.427 176.074 175.510 0.228 0.000 1.101 62 N CA 0.869 53.951 53.050 0.054 0.000 0.764 62 N CB -0.801 37.714 38.487 0.046 0.000 1.122 62 N HN 0.574 nan 8.380 nan 0.000 0.561 63 R N 1.561 122.143 120.500 0.136 0.000 2.308 63 R HA 0.264 4.606 4.340 0.004 0.000 0.305 63 R C -2.364 173.989 176.300 0.088 0.000 1.053 63 R CA -1.275 54.889 56.100 0.106 0.000 0.957 63 R CB 0.919 31.228 30.300 0.015 0.000 1.022 63 R HN -0.113 nan 8.270 nan 0.000 0.461 64 P HA 0.142 nan 4.420 nan 0.000 0.281 64 P C -1.002 176.080 177.300 -0.364 0.000 1.286 64 P CA 0.148 63.178 63.100 -0.117 0.000 0.772 64 P CB 0.797 32.303 31.700 -0.323 0.000 0.862 65 L N 3.537 124.365 121.223 -0.657 0.000 2.283 65 L HA 0.599 4.941 4.340 0.004 0.000 0.259 65 L C -0.131 176.311 176.870 -0.714 0.000 1.027 65 L CA -1.085 53.389 54.840 -0.609 0.000 0.828 65 L CB 1.382 43.060 42.059 -0.634 0.000 1.380 65 L HN 0.175 nan 8.230 nan 0.000 0.425 66 F N -0.437 119.551 119.950 0.063 0.000 2.546 66 F HA 0.583 5.112 4.527 0.003 0.000 0.320 66 F C -0.112 175.914 175.800 0.377 0.000 1.076 66 F CA -0.504 57.640 58.000 0.239 0.000 0.928 66 F CB 2.073 41.158 39.000 0.143 0.000 1.189 66 F HN 0.318 nan 8.300 nan 0.000 0.465 67 E N 0.749 121.270 120.200 0.534 0.000 2.390 67 E HA 0.213 4.565 4.350 0.004 0.000 0.277 67 E C -1.741 174.932 176.600 0.122 0.000 0.939 67 E CA -1.096 55.477 56.400 0.287 0.000 0.769 67 E CB 2.083 31.925 29.700 0.237 0.000 1.251 67 E HN 0.458 nan 8.360 nan 0.000 0.450 68 D N 2.434 122.849 120.400 0.026 0.000 2.450 68 D HA 0.129 4.771 4.640 0.004 0.000 0.247 68 D C -0.242 176.065 176.300 0.012 0.000 1.162 68 D CA 0.973 54.972 54.000 -0.003 0.000 0.879 68 D CB 0.526 41.312 40.800 -0.022 0.000 1.163 68 D HN 0.274 nan 8.370 nan 0.000 0.472 69 M N 1.086 120.697 119.600 0.018 0.000 2.322 69 M HA 0.100 4.582 4.480 0.004 0.000 0.285 69 M C 0.066 176.375 176.300 0.015 0.000 1.119 69 M CA -0.746 54.559 55.300 0.010 0.000 0.953 69 M CB 2.555 35.163 32.600 0.014 0.000 1.701 69 M HN 0.267 nan 8.290 nan 0.000 0.479 70 T N -2.475 112.082 114.554 0.006 0.000 2.766 70 T HA 0.143 4.495 4.350 0.004 0.000 0.295 70 T C 0.639 175.349 174.700 0.015 0.000 1.024 70 T CA -0.383 61.723 62.100 0.010 0.000 1.018 70 T CB 0.684 69.555 68.868 0.004 0.000 1.002 70 T HN 0.600 nan 8.240 nan 0.000 0.532 71 D N 0.216 120.627 120.400 0.019 0.000 2.182 71 D HA -0.109 4.533 4.640 0.004 0.000 0.201 71 D C 2.204 178.512 176.300 0.014 0.000 0.986 71 D CA 1.421 55.435 54.000 0.023 0.000 0.847 71 D CB -0.401 40.413 40.800 0.023 0.000 0.942 71 D HN 0.609 nan 8.370 nan 0.000 0.467 72 S N 0.460 116.164 115.700 0.007 0.000 2.356 72 S HA -0.154 4.318 4.470 0.004 0.000 0.223 72 S C 1.467 176.063 174.600 -0.008 0.000 1.032 72 S CA 1.282 59.481 58.200 -0.001 0.000 1.005 72 S CB -0.068 63.130 63.200 -0.003 0.000 0.867 72 S HN 0.059 nan 8.310 nan 0.000 0.449 73 D N 1.615 122.009 120.400 -0.011 0.000 2.123 73 D HA -0.067 4.575 4.640 0.004 0.000 0.196 73 D C 2.205 178.489 176.300 -0.027 0.000 0.992 73 D CA 1.354 55.339 54.000 -0.025 0.000 0.833 73 D CB -0.696 40.086 40.800 -0.029 0.000 0.954 73 D HN 0.524 nan 8.370 nan 0.000 0.455 74 A N 0.861 123.678 122.820 -0.005 0.000 1.933 74 A HA -0.189 4.133 4.320 0.004 0.000 0.218 74 A C 2.218 179.802 177.584 -0.001 0.000 1.175 74 A CA 1.320 53.362 52.037 0.009 0.000 0.628 74 A CB -0.361 18.665 19.000 0.043 0.000 0.814 74 A HN 0.127 nan 8.150 nan 0.000 0.444 75 R N -0.532 119.966 120.500 -0.004 0.000 2.075 75 R HA -0.058 4.285 4.340 0.004 0.000 0.226 75 R C 1.659 177.945 176.300 -0.023 0.000 1.114 75 R CA 1.158 57.252 56.100 -0.011 0.000 0.972 75 R CB -0.341 29.956 30.300 -0.005 0.000 0.869 75 R HN 0.407 nan 8.270 nan 0.000 0.437 76 D N 0.651 121.036 120.400 -0.026 0.000 2.149 76 D HA -0.166 4.476 4.640 0.004 0.000 0.194 76 D C 1.049 177.322 176.300 -0.046 0.000 1.001 76 D CA 1.221 55.201 54.000 -0.034 0.000 0.849 76 D CB -0.258 40.520 40.800 -0.036 0.000 0.939 76 D HN 0.173 nan 8.370 nan 0.000 0.449 77 N N 0.305 118.971 118.700 -0.055 0.000 2.398 77 N HA 0.111 4.853 4.740 0.004 0.000 0.188 77 N C 0.184 175.657 175.510 -0.062 0.000 1.122 77 N CA 0.003 53.009 53.050 -0.073 0.000 0.866 77 N CB 0.280 38.698 38.487 -0.116 0.000 0.970 77 N HN 0.056 nan 8.380 nan 0.000 0.462 78 A N 2.048 124.837 122.820 -0.053 0.000 2.466 78 A HA 0.205 4.527 4.320 0.004 0.000 0.238 78 A C -0.933 176.608 177.584 -0.071 0.000 1.074 78 A CA -0.672 51.325 52.037 -0.066 0.000 0.774 78 A CB 0.161 19.128 19.000 -0.055 0.000 1.015 78 A HN 0.051 nan 8.150 nan 0.000 0.498 79 P HA 0.065 nan 4.420 nan 0.000 0.257 79 P C 0.647 177.829 177.300 -0.198 0.000 1.281 79 P CA 0.232 63.251 63.100 -0.135 0.000 0.826 79 P CB 0.208 31.829 31.700 -0.133 0.000 1.237 80 R N 0.142 120.557 120.500 -0.141 0.000 2.280 80 R HA 0.022 4.364 4.340 0.004 0.000 0.207 80 R C 1.402 177.632 176.300 -0.118 0.000 1.043 80 R CA 1.571 57.593 56.100 -0.129 0.000 1.006 80 R CB -0.564 29.737 30.300 0.002 0.000 0.885 80 R HN 0.300 nan 8.270 nan 0.000 0.467 81 T N -2.159 112.335 114.554 -0.099 0.000 3.054 81 T HA 0.279 4.631 4.350 0.004 0.000 0.255 81 T C 0.547 175.214 174.700 -0.056 0.000 1.035 81 T CA -0.228 61.897 62.100 0.042 0.000 0.941 81 T CB 0.314 69.231 68.868 0.082 0.000 1.026 81 T HN -0.139 nan 8.240 nan 0.000 0.533 82 I N 2.177 122.548 120.570 -0.331 0.000 2.355 82 I HA 0.483 4.656 4.170 0.004 0.000 0.288 82 I C -1.017 174.812 176.117 -0.481 0.000 0.999 82 I CA -1.606 59.556 61.300 -0.230 0.000 1.163 82 I CB 0.512 38.423 38.000 -0.149 0.000 1.316 82 I HN 0.117 nan 8.210 nan 0.000 0.454 83 F N 6.236 126.178 119.950 -0.014 0.000 2.469 83 F HA 0.499 5.028 4.527 0.004 0.000 0.332 83 F C 0.291 176.083 175.800 -0.014 0.000 1.103 83 F CA -0.774 57.211 58.000 -0.024 0.000 0.979 83 F CB 1.662 40.632 39.000 -0.049 0.000 1.137 83 F HN 0.181 nan 8.300 nan 0.000 0.463 84 I N 4.562 125.204 120.570 0.120 0.000 2.304 84 I HA 0.251 4.423 4.170 0.004 0.000 0.291 84 I C -0.311 175.869 176.117 0.106 0.000 1.018 84 I CA 0.035 61.383 61.300 0.081 0.000 1.260 84 I CB 0.567 38.592 38.000 0.042 0.000 1.390 84 I HN 0.357 nan 8.210 nan 0.000 0.475 85 I N 5.822 126.448 120.570 0.094 0.000 2.306 85 I HA 0.253 4.426 4.170 0.004 0.000 0.288 85 I C -0.119 176.040 176.117 0.070 0.000 1.036 85 I CA -0.118 61.240 61.300 0.097 0.000 1.221 85 I CB 0.530 38.602 38.000 0.121 0.000 1.385 85 I HN 0.484 nan 8.210 nan 0.000 0.472 86 S N 7.879 123.626 115.700 0.078 0.000 2.457 86 S HA 0.502 4.974 4.470 0.004 0.000 0.289 86 S C -0.303 174.250 174.600 -0.077 0.000 1.163 86 S CA -0.626 57.560 58.200 -0.024 0.000 1.078 86 S CB 1.385 64.595 63.200 0.018 0.000 0.987 86 S HN 0.607 nan 8.310 nan 0.000 0.482 87 M N 3.859 123.327 119.600 -0.220 0.000 2.336 87 M HA 0.429 4.911 4.480 0.004 0.000 0.342 87 M C -1.198 174.882 176.300 -0.366 0.000 1.128 87 M CA -0.303 54.912 55.300 -0.142 0.000 1.016 87 M CB 0.870 33.443 32.600 -0.046 0.000 1.665 87 M HN 0.787 nan 8.290 nan 0.000 0.445 88 Y N 2.472 122.780 120.300 0.013 0.000 2.526 88 Y HA 0.431 4.982 4.550 0.002 0.000 0.265 88 Y C 0.116 175.997 175.900 -0.031 0.000 1.092 88 Y CA -0.192 57.919 58.100 0.019 0.000 1.277 88 Y CB 0.899 39.372 38.460 0.022 0.000 1.228 88 Y HN 0.564 nan 8.280 nan 0.000 0.507 89 K N 0.586 121.016 120.400 0.050 0.000 2.592 89 K HA 0.087 4.409 4.320 0.004 0.000 0.259 89 K C -2.281 174.307 176.600 -0.020 0.000 0.937 89 K CA -0.565 55.668 56.287 -0.089 0.000 0.874 89 K CB 1.429 33.675 32.500 -0.424 0.000 1.339 89 K HN -0.166 nan 8.250 nan 0.000 0.425 90 D N 1.501 121.894 120.400 -0.012 0.000 2.343 90 D HA 0.193 4.835 4.640 0.004 0.000 0.255 90 D C -0.830 175.475 176.300 0.009 0.000 1.187 90 D CA 0.327 54.341 54.000 0.024 0.000 0.875 90 D CB 0.945 41.756 40.800 0.019 0.000 1.136 90 D HN 0.405 nan 8.370 nan 0.000 0.469 91 S N 3.034 118.766 115.700 0.052 0.000 2.327 91 S HA 0.154 4.626 4.470 0.004 0.000 0.203 91 S C -0.069 174.485 174.600 -0.077 0.000 1.326 91 S CA -0.654 57.539 58.200 -0.012 0.000 1.248 91 S CB 0.472 63.694 63.200 0.037 0.000 1.199 91 S HN 0.434 nan 8.310 nan 0.000 0.422 92 Q N 3.069 122.847 119.800 -0.037 0.000 2.296 92 Q HA 0.258 4.600 4.340 0.004 0.000 0.262 92 Q C -0.840 175.123 176.000 -0.061 0.000 0.981 92 Q CA -1.463 54.313 55.803 -0.045 0.000 0.905 92 Q CB 0.846 29.576 28.738 -0.012 0.000 1.186 92 Q HN 0.253 nan 8.270 nan 0.000 0.399 93 P HA -0.106 nan 4.420 nan 0.000 0.217 93 P C 0.392 177.636 177.300 -0.093 0.000 1.151 93 P CA 1.065 64.121 63.100 -0.073 0.000 0.828 93 P CB 0.403 32.060 31.700 -0.071 0.000 0.788 94 R N -0.363 120.013 120.500 -0.206 0.000 2.115 94 R HA 0.236 4.579 4.340 0.004 0.000 0.226 94 R C 1.321 177.580 176.300 -0.069 0.000 1.100 94 R CA 1.064 57.008 56.100 -0.260 0.000 0.980 94 R CB -0.248 29.608 30.300 -0.741 0.000 0.875 94 R HN 0.371 nan 8.270 nan 0.000 0.445 95 G N -0.877 107.922 108.800 -0.002 0.000 2.320 95 G HA2 -0.024 3.938 3.960 0.004 0.000 0.274 95 G HA3 -0.024 3.938 3.960 0.004 0.000 0.274 95 G C -1.363 173.689 174.900 0.255 0.000 1.324 95 G CA -0.973 44.220 45.100 0.155 0.000 0.957 95 G HN -0.150 nan 8.290 nan 0.000 0.481 96 M N 1.162 120.895 119.600 0.221 0.000 2.188 96 M HA 0.633 5.116 4.480 0.004 0.000 0.357 96 M C 0.748 177.160 176.300 0.186 0.000 1.204 96 M CA -0.897 54.513 55.300 0.183 0.000 1.095 96 M CB 0.561 33.225 32.600 0.107 0.000 1.604 96 M HN 1.256 nan 8.290 nan 0.000 0.464 97 A N 4.296 127.182 122.820 0.110 0.000 2.444 97 A HA 0.532 4.855 4.320 0.004 0.000 0.273 97 A C 0.140 177.756 177.584 0.053 0.000 1.136 97 A CA -0.450 51.499 52.037 -0.145 0.000 0.799 97 A CB -0.193 18.721 19.000 -0.145 0.000 1.081 97 A HN 0.839 nan 8.150 nan 0.000 0.509 98 V N 0.773 120.727 119.914 0.066 0.000 3.040 98 V HA 0.952 5.074 4.120 0.004 0.000 0.312 98 V C -0.127 176.114 176.094 0.245 0.000 1.115 98 V CA -0.089 62.345 62.300 0.224 0.000 0.998 98 V CB 1.658 33.623 31.823 0.237 0.000 1.042 98 V HN 1.148 nan 8.190 nan 0.000 0.433 99 T N 0.156 114.891 114.554 0.302 0.000 2.932 99 T HA 0.824 5.176 4.350 0.004 0.000 0.289 99 T C -0.590 174.216 174.700 0.177 0.000 1.039 99 T CA -0.650 61.601 62.100 0.251 0.000 1.024 99 T CB 1.660 70.671 68.868 0.238 0.000 1.090 99 T HN 0.776 nan 8.240 nan 0.000 0.496 100 I N 2.680 123.321 120.570 0.119 0.000 2.410 100 I HA 0.434 4.606 4.170 0.004 0.000 0.286 100 I C 0.200 176.413 176.117 0.161 0.000 1.009 100 I CA -0.618 60.710 61.300 0.048 0.000 1.111 100 I CB 1.851 39.724 38.000 -0.213 0.000 1.262 100 I HN 0.947 nan 8.210 nan 0.000 0.443 101 S N 5.410 121.226 115.700 0.194 0.000 2.715 101 S HA 0.852 5.324 4.470 0.004 0.000 0.307 101 S C -0.831 173.859 174.600 0.151 0.000 1.119 101 S CA -0.817 57.496 58.200 0.188 0.000 0.937 101 S CB 2.649 65.915 63.200 0.110 0.000 1.150 101 S HN 0.374 nan 8.310 nan 0.000 0.521 102 V N 0.107 120.016 119.914 -0.008 0.000 3.012 102 V HA 0.721 4.843 4.120 0.004 0.000 0.307 102 V C -1.728 174.234 176.094 -0.220 0.000 1.166 102 V CA -0.758 61.388 62.300 -0.258 0.000 0.974 102 V CB 2.198 33.702 31.823 -0.532 0.000 1.040 102 V HN 1.098 nan 8.190 nan 0.000 0.428 103 K N 4.735 125.000 120.400 -0.225 0.000 2.507 103 K HA 0.842 5.164 4.320 0.004 0.000 0.253 103 K C -0.167 176.331 176.600 -0.170 0.000 0.969 103 K CA 0.302 56.494 56.287 -0.158 0.000 0.908 103 K CB 1.501 33.937 32.500 -0.107 0.000 1.127 103 K HN 0.904 nan 8.250 nan 0.000 0.437 104 A N 3.729 126.452 122.820 -0.161 0.000 2.939 104 A HA 0.243 4.565 4.320 0.004 0.000 0.207 104 A C 0.791 178.319 177.584 -0.093 0.000 1.881 104 A CA -0.187 51.770 52.037 -0.133 0.000 1.796 104 A CB -0.037 18.872 19.000 -0.152 0.000 1.411 104 A HN 0.758 nan 8.150 nan 0.000 0.422 105 E N 0.509 120.660 120.200 -0.082 0.000 2.358 105 E HA 0.013 4.365 4.350 0.004 0.000 0.195 105 E C -0.051 176.517 176.600 -0.053 0.000 1.010 105 E CA 0.873 57.238 56.400 -0.057 0.000 0.856 105 E CB -0.069 29.604 29.700 -0.046 0.000 0.795 105 E HN 0.531 nan 8.360 nan 0.000 0.504 106 K N 0.189 120.549 120.400 -0.066 0.000 2.522 106 K HA 0.458 4.780 4.320 0.004 0.000 0.275 106 K C -0.929 175.629 176.600 -0.070 0.000 1.006 106 K CA -0.814 55.441 56.287 -0.053 0.000 0.890 106 K CB 1.346 33.823 32.500 -0.039 0.000 1.475 106 K HN -0.190 nan 8.250 nan 0.000 0.441 107 I N 1.688 122.230 120.570 -0.047 0.000 2.342 107 I HA 0.182 4.354 4.170 0.004 0.000 0.291 107 I C -0.445 175.659 176.117 -0.023 0.000 1.010 107 I CA -0.216 61.058 61.300 -0.044 0.000 1.308 107 I CB 1.710 39.699 38.000 -0.018 0.000 1.400 107 I HN 0.540 nan 8.210 nan 0.000 0.488 108 S N 3.366 119.047 115.700 -0.032 0.000 2.566 108 S HA 0.647 5.120 4.470 0.004 0.000 0.298 108 S C -0.447 174.242 174.600 0.148 0.000 1.083 108 S CA -0.633 57.595 58.200 0.045 0.000 0.978 108 S CB 2.130 65.324 63.200 -0.010 0.000 1.073 108 S HN 0.557 nan 8.310 nan 0.000 0.491 109 T N 2.271 116.954 114.554 0.215 0.000 2.861 109 T HA 0.453 4.806 4.350 0.004 0.000 0.287 109 T C -0.243 174.604 174.700 0.244 0.000 1.003 109 T CA -0.562 61.672 62.100 0.223 0.000 0.977 109 T CB 0.715 69.667 68.868 0.139 0.000 0.996 109 T HN 0.389 nan 8.240 nan 0.000 0.448 110 L N 2.542 123.882 121.223 0.195 0.000 2.485 110 L HA 0.392 4.734 4.340 0.004 0.000 0.275 110 L C 0.668 177.622 176.870 0.141 0.000 1.207 110 L CA 0.083 54.932 54.840 0.015 0.000 0.855 110 L CB 0.843 42.793 42.059 -0.182 0.000 1.114 110 L HN 0.579 nan 8.230 nan 0.000 0.485 111 S N 1.504 117.251 115.700 0.079 0.000 2.538 111 S HA 0.646 5.118 4.470 0.004 0.000 0.288 111 S C 0.158 174.822 174.600 0.106 0.000 1.108 111 S CA -0.248 58.008 58.200 0.093 0.000 0.971 111 S CB 1.884 65.108 63.200 0.040 0.000 1.041 111 S HN 0.648 nan 8.310 nan 0.000 0.483 112 A N 3.034 125.914 122.820 0.099 0.000 2.423 112 A HA 0.361 4.683 4.320 0.004 0.000 0.246 112 A C 0.486 178.129 177.584 0.098 0.000 1.278 112 A CA -0.275 51.827 52.037 0.108 0.000 0.903 112 A CB -0.380 18.689 19.000 0.115 0.000 0.997 112 A HN 0.842 nan 8.150 nan 0.000 0.510 113 E N 1.275 121.527 120.200 0.086 0.000 2.452 113 E HA -0.006 4.346 4.350 0.004 0.000 0.261 113 E C -0.038 176.584 176.600 0.036 0.000 0.987 113 E CA 0.185 56.664 56.400 0.133 0.000 0.926 113 E CB 0.083 29.818 29.700 0.059 0.000 0.934 113 E HN 0.438 nan 8.360 nan 0.000 0.452 114 N N 3.506 122.232 118.700 0.043 0.000 2.741 114 N HA -0.253 4.489 4.740 0.004 0.000 0.251 114 N C -0.724 174.543 175.510 -0.404 0.000 1.112 114 N CA 1.462 54.420 53.050 -0.152 0.000 0.750 114 N CB -0.898 37.549 38.487 -0.066 0.000 1.119 114 N HN 0.747 nan 8.380 nan 0.000 0.561 115 K N -1.580 118.405 120.400 -0.690 0.000 3.160 115 K HA -0.183 4.139 4.320 0.004 0.000 0.280 115 K C -0.397 176.056 176.600 -0.245 0.000 1.154 115 K CA 1.099 57.007 56.287 -0.632 0.000 0.822 115 K CB -1.310 30.731 32.500 -0.766 0.000 1.239 115 K HN 0.491 nan 8.250 nan 0.000 0.489 116 I N 1.096 121.574 120.570 -0.153 0.000 2.447 116 I HA 0.265 4.437 4.170 0.004 0.000 0.287 116 I C -0.225 175.864 176.117 -0.048 0.000 1.023 116 I CA -1.192 60.063 61.300 -0.075 0.000 1.083 116 I CB 1.486 39.447 38.000 -0.065 0.000 1.245 116 I HN -0.041 nan 8.210 nan 0.000 0.434 117 I N 6.827 127.371 120.570 -0.043 0.000 2.416 117 I HA 0.306 4.478 4.170 0.004 0.000 0.288 117 I C 0.269 176.307 176.117 -0.132 0.000 1.051 117 I CA 0.776 62.033 61.300 -0.072 0.000 1.375 117 I CB 0.717 38.662 38.000 -0.092 0.000 1.407 117 I HN 0.672 nan 8.210 nan 0.000 0.516 118 S N 6.046 121.655 115.700 -0.151 0.000 2.595 118 S HA 0.612 5.084 4.470 0.004 0.000 0.281 118 S C -0.833 173.629 174.600 -0.229 0.000 1.117 118 S CA -0.788 57.322 58.200 -0.150 0.000 0.873 118 S CB 0.981 64.161 63.200 -0.032 0.000 1.108 118 S HN 0.248 nan 8.310 nan 0.000 0.477 119 F N 1.793 121.742 119.950 -0.002 0.000 2.424 119 F HA 0.521 5.050 4.527 0.004 0.000 0.356 119 F C 0.736 176.543 175.800 0.011 0.000 1.110 119 F CA -0.309 57.696 58.000 0.008 0.000 1.161 119 F CB 1.198 40.200 39.000 0.004 0.000 1.115 119 F HN 0.647 nan 8.300 nan 0.000 0.507 120 K N 3.128 123.655 120.400 0.211 0.000 2.159 120 K HA 0.214 4.536 4.320 0.004 0.000 0.266 120 K C -0.324 176.342 176.600 0.109 0.000 0.975 120 K CA -0.601 55.760 56.287 0.123 0.000 0.865 120 K CB 0.928 33.477 32.500 0.082 0.000 1.087 120 K HN 0.658 nan 8.250 nan 0.000 0.446 121 E N 6.159 126.401 120.200 0.071 0.000 2.081 121 E HA 0.088 4.440 4.350 0.004 0.000 0.270 121 E C -0.829 175.795 176.600 0.039 0.000 1.180 121 E CA 0.037 56.465 56.400 0.046 0.000 0.926 121 E CB 0.142 29.858 29.700 0.027 0.000 1.035 121 E HN 0.537 nan 8.360 nan 0.000 0.418 122 M N 1.842 121.469 119.600 0.044 0.000 2.660 122 M HA 0.400 4.882 4.480 0.004 0.000 0.281 122 M C -1.597 174.728 176.300 0.043 0.000 1.131 122 M CA -1.184 54.138 55.300 0.037 0.000 0.858 122 M CB 1.156 33.777 32.600 0.035 0.000 1.732 122 M HN -0.064 nan 8.290 nan 0.000 0.516 123 N N 2.283 121.006 118.700 0.037 0.000 2.503 123 N HA 0.539 5.281 4.740 0.004 0.000 0.267 123 N C -2.608 172.941 175.510 0.066 0.000 1.214 123 N CA -1.091 51.987 53.050 0.046 0.000 0.959 123 N CB 0.306 38.816 38.487 0.038 0.000 1.142 123 N HN 0.512 nan 8.380 nan 0.000 0.455 124 P HA 0.135 nan 4.420 nan 0.000 0.268 124 P C -2.484 174.903 177.300 0.145 0.000 1.205 124 P CA -0.757 62.425 63.100 0.136 0.000 0.771 124 P CB -0.320 31.488 31.700 0.180 0.000 0.858 125 P HA 0.069 nan 4.420 nan 0.000 0.271 125 P C 0.370 177.805 177.300 0.225 0.000 1.218 125 P CA 0.108 63.273 63.100 0.109 0.000 0.780 125 P CB 0.679 32.370 31.700 -0.015 0.000 0.901 126 D N 0.333 120.823 120.400 0.150 0.000 2.144 126 D HA -0.041 4.601 4.640 0.004 0.000 0.200 126 D C 0.230 176.662 176.300 0.221 0.000 0.978 126 D CA 1.602 55.696 54.000 0.157 0.000 0.833 126 D CB 0.110 40.962 40.800 0.087 0.000 0.961 126 D HN 0.435 nan 8.370 nan 0.000 0.470 127 N N -0.038 118.766 118.700 0.173 0.000 2.308 127 N HA 0.309 5.051 4.740 0.004 0.000 0.283 127 N C -0.667 174.876 175.510 0.055 0.000 1.105 127 N CA -0.492 52.653 53.050 0.158 0.000 0.840 127 N CB 2.821 41.356 38.487 0.081 0.000 1.633 127 N HN -0.002 nan 8.380 nan 0.000 0.476 128 I N -1.362 119.232 120.570 0.040 0.000 2.493 128 I HA 0.435 4.608 4.170 0.004 0.000 0.298 128 I C 1.361 177.494 176.117 0.027 0.000 0.998 128 I CA -0.873 60.404 61.300 -0.039 0.000 1.137 128 I CB 2.144 40.029 38.000 -0.192 0.000 1.310 128 I HN 0.500 nan 8.210 nan 0.000 0.445 129 K N 2.414 122.807 120.400 -0.012 0.000 2.288 129 K HA 0.031 4.354 4.320 0.004 0.000 0.201 129 K C -0.478 176.132 176.600 0.016 0.000 1.048 129 K CA 0.926 57.190 56.287 -0.038 0.000 0.956 129 K CB -0.230 32.246 32.500 -0.040 0.000 0.746 129 K HN 0.915 nan 8.250 nan 0.000 0.461 130 D N -1.362 119.120 120.400 0.137 0.000 2.738 130 D HA -0.049 4.593 4.640 0.004 0.000 0.308 130 D C -0.383 176.018 176.300 0.169 0.000 1.311 130 D CA -0.518 53.640 54.000 0.263 0.000 0.799 130 D CB 0.620 41.502 40.800 0.136 0.000 1.332 130 D HN -0.033 nan 8.370 nan 0.000 0.441 131 T N -3.069 111.556 114.554 0.119 0.000 3.251 131 T HA 0.290 4.643 4.350 0.004 0.000 0.259 131 T C 0.527 175.209 174.700 -0.031 0.000 0.998 131 T CA -0.333 61.766 62.100 -0.002 0.000 0.905 131 T CB -0.361 68.531 68.868 0.039 0.000 1.067 131 T HN 0.377 nan 8.240 nan 0.000 0.569 132 K N 0.904 121.284 120.400 -0.033 0.000 2.367 132 K HA 0.231 4.554 4.320 0.004 0.000 0.194 132 K C 1.068 177.587 176.600 -0.135 0.000 1.027 132 K CA -0.200 56.049 56.287 -0.063 0.000 1.075 132 K CB 0.424 32.898 32.500 -0.043 0.000 0.845 132 K HN 0.323 nan 8.250 nan 0.000 0.529 133 S N 1.229 116.836 115.700 -0.154 0.000 2.579 133 S HA -0.036 4.436 4.470 0.004 0.000 0.275 133 S C 0.339 174.800 174.600 -0.232 0.000 1.345 133 S CA -0.330 57.768 58.200 -0.170 0.000 1.031 133 S CB 0.698 63.805 63.200 -0.155 0.000 0.892 133 S HN 0.138 nan 8.310 nan 0.000 0.529 134 D N 1.987 122.267 120.400 -0.200 0.000 2.309 134 D HA -0.076 4.566 4.640 0.004 0.000 0.212 134 D C 1.418 177.564 176.300 -0.258 0.000 0.968 134 D CA 1.250 55.121 54.000 -0.215 0.000 0.882 134 D CB -0.326 40.417 40.800 -0.095 0.000 0.918 134 D HN 0.721 nan 8.370 nan 0.000 0.503 135 I N -2.108 118.347 120.570 -0.191 0.000 3.684 135 I HA 0.146 4.319 4.170 0.004 0.000 0.304 135 I C 0.111 176.118 176.117 -0.182 0.000 1.278 135 I CA 0.080 61.314 61.300 -0.109 0.000 1.272 135 I CB 0.009 37.999 38.000 -0.017 0.000 1.029 135 I HN -0.190 nan 8.210 nan 0.000 0.458 136 I N 1.385 121.724 120.570 -0.386 0.000 2.353 136 I HA 0.371 4.544 4.170 0.004 0.000 0.293 136 I C -0.820 174.878 176.117 -0.698 0.000 0.992 136 I CA -0.362 60.698 61.300 -0.401 0.000 1.268 136 I CB 1.098 38.850 38.000 -0.413 0.000 1.387 136 I HN -0.086 nan 8.210 nan 0.000 0.478 137 F N 5.069 124.868 119.950 -0.251 0.000 2.546 137 F HA 0.500 5.029 4.527 0.004 0.000 0.320 137 F C -0.437 175.190 175.800 -0.289 0.000 1.076 137 F CA -0.630 57.281 58.000 -0.150 0.000 0.928 137 F CB 1.332 40.382 39.000 0.083 0.000 1.189 137 F HN 0.131 nan 8.300 nan 0.000 0.465 138 F N 1.656 121.729 119.950 0.205 0.000 2.371 138 F HA 0.312 4.843 4.527 0.007 0.000 0.363 138 F C 0.285 176.155 175.800 0.117 0.000 1.122 138 F CA -0.599 57.472 58.000 0.117 0.000 1.129 138 F CB 0.990 40.008 39.000 0.030 0.000 1.173 138 F HN 0.372 nan 8.300 nan 0.000 0.489 139 Q N 5.851 125.770 119.800 0.198 0.000 2.279 139 Q HA 0.546 4.888 4.340 0.004 0.000 0.256 139 Q C -0.468 175.518 176.000 -0.024 0.000 0.937 139 Q CA -0.603 55.148 55.803 -0.086 0.000 0.933 139 Q CB 0.984 29.658 28.738 -0.107 0.000 1.189 139 Q HN 0.854 nan 8.270 nan 0.000 0.417 140 R N 0.441 120.896 120.500 -0.076 0.000 2.781 140 R HA 0.544 4.886 4.340 0.004 0.000 0.269 140 R C -1.327 174.952 176.300 -0.036 0.000 1.025 140 R CA -0.831 55.263 56.100 -0.011 0.000 0.914 140 R CB 0.890 31.222 30.300 0.054 0.000 1.236 140 R HN 0.598 nan 8.270 nan 0.000 0.465 141 S N 0.439 116.137 115.700 -0.004 0.000 2.586 141 S HA 0.329 4.801 4.470 0.004 0.000 0.274 141 S C 0.410 175.024 174.600 0.024 0.000 1.281 141 S CA -0.884 57.320 58.200 0.008 0.000 1.035 141 S CB 1.567 64.780 63.200 0.022 0.000 0.962 141 S HN 0.392 nan 8.310 nan 0.000 0.512 142 V N 3.938 123.867 119.914 0.024 0.000 2.557 142 V HA 0.141 4.263 4.120 0.004 0.000 0.301 142 V C -2.009 174.127 176.094 0.071 0.000 1.026 142 V CA -1.117 61.197 62.300 0.022 0.000 1.137 142 V CB -0.356 31.455 31.823 -0.021 0.000 0.917 142 V HN 0.767 nan 8.190 nan 0.000 0.484 143 P HA 0.133 nan 4.420 nan 0.000 0.258 143 P C 0.978 178.335 177.300 0.095 0.000 1.172 143 P CA 1.655 64.789 63.100 0.056 0.000 0.762 143 P CB 0.304 32.025 31.700 0.035 0.000 0.764 144 G N 2.492 111.311 108.800 0.031 0.000 2.241 144 G HA2 -0.213 3.750 3.960 0.004 0.000 0.244 144 G HA3 -0.213 3.750 3.960 0.004 0.000 0.244 144 G C 0.137 174.911 174.900 -0.210 0.000 0.998 144 G CA -0.331 44.726 45.100 -0.072 0.000 0.621 144 G HN 0.699 nan 8.290 nan 0.000 0.519 145 H N 0.868 119.929 119.070 -0.016 0.000 2.675 145 H HA 0.282 4.840 4.556 0.003 0.000 0.258 145 H C -0.022 175.300 175.328 -0.011 0.000 1.271 145 H CA -0.452 55.587 56.048 -0.016 0.000 1.462 145 H CB 1.098 30.845 29.762 -0.024 0.000 1.467 145 H HN 0.113 nan 8.280 nan 0.000 0.501 146 D N 0.474 120.907 120.400 0.055 0.000 2.310 146 D HA -0.090 4.552 4.640 0.004 0.000 0.212 146 D C 1.020 177.349 176.300 0.047 0.000 0.965 146 D CA 0.774 54.798 54.000 0.040 0.000 0.879 146 D CB 0.384 41.194 40.800 0.016 0.000 0.921 146 D HN 0.447 nan 8.370 nan 0.000 0.510 147 N N 0.414 119.150 118.700 0.060 0.000 2.230 147 N HA 0.031 4.773 4.740 0.004 0.000 0.202 147 N C -0.258 175.288 175.510 0.061 0.000 1.119 147 N CA 0.090 53.175 53.050 0.057 0.000 0.851 147 N CB 0.908 39.426 38.487 0.052 0.000 0.990 147 N HN 0.168 nan 8.380 nan 0.000 0.497 148 K N 0.966 121.401 120.400 0.059 0.000 2.263 148 K HA 0.366 4.688 4.320 0.004 0.000 0.272 148 K C -0.191 176.423 176.600 0.025 0.000 1.033 148 K CA -0.316 55.988 56.287 0.030 0.000 0.884 148 K CB 1.514 34.002 32.500 -0.020 0.000 1.107 148 K HN -0.195 nan 8.250 nan 0.000 0.460 149 M N 2.615 122.247 119.600 0.053 0.000 2.404 149 M HA 0.293 4.775 4.480 0.004 0.000 0.338 149 M C -0.299 176.021 176.300 0.034 0.000 1.150 149 M CA -0.441 54.852 55.300 -0.012 0.000 1.016 149 M CB 1.682 34.253 32.600 -0.048 0.000 1.672 149 M HN 0.513 nan 8.290 nan 0.000 0.448 150 Q N 1.314 121.075 119.800 -0.065 0.000 2.348 150 Q HA 0.658 5.001 4.340 0.004 0.000 0.271 150 Q C -1.614 174.338 176.000 -0.081 0.000 1.067 150 Q CA -0.466 55.418 55.803 0.135 0.000 0.839 150 Q CB 2.491 31.364 28.738 0.224 0.000 1.354 150 Q HN 0.480 nan 8.270 nan 0.000 0.447 151 F N 0.842 121.063 119.950 0.452 0.000 2.532 151 F HA 0.242 4.771 4.527 0.004 0.000 0.365 151 F C 0.107 176.105 175.800 0.330 0.000 1.112 151 F CA -0.591 57.592 58.000 0.305 0.000 1.082 151 F CB 1.386 40.406 39.000 0.032 0.000 1.319 151 F HN 0.416 nan 8.300 nan 0.000 0.457 152 E N 1.684 122.024 120.200 0.234 0.000 2.313 152 E HA 0.189 4.541 4.350 0.004 0.000 0.276 152 E C -0.083 176.588 176.600 0.119 0.000 1.031 152 E CA -0.286 55.925 56.400 -0.314 0.000 0.857 152 E CB 1.215 30.616 29.700 -0.499 0.000 1.040 152 E HN 0.469 nan 8.360 nan 0.000 0.408 153 S N 2.673 118.395 115.700 0.038 0.000 2.533 153 S HA -0.036 4.437 4.470 0.004 0.000 0.282 153 S C 1.177 175.723 174.600 -0.091 0.000 1.304 153 S CA 0.282 58.407 58.200 -0.125 0.000 1.063 153 S CB 1.125 64.339 63.200 0.023 0.000 0.881 153 S HN 0.614 nan 8.310 nan 0.000 0.493 154 S N 3.602 119.166 115.700 -0.227 0.000 2.355 154 S HA -0.112 4.360 4.470 0.004 0.000 0.222 154 S C 2.073 176.607 174.600 -0.111 0.000 1.031 154 S CA 1.820 60.011 58.200 -0.014 0.000 0.993 154 S CB -0.679 62.416 63.200 -0.176 0.000 0.859 154 S HN 0.963 nan 8.310 nan 0.000 0.453 155 S N -0.862 114.668 115.700 -0.283 0.000 2.461 155 S HA 0.089 4.561 4.470 0.004 0.000 0.228 155 S C -0.009 174.129 174.600 -0.769 0.000 1.005 155 S CA 0.109 58.014 58.200 -0.492 0.000 0.942 155 S CB -0.422 62.423 63.200 -0.592 0.000 0.776 155 S HN 0.584 nan 8.310 nan 0.000 0.514 156 Y N 2.067 122.303 120.300 -0.108 0.000 2.787 156 Y HA 0.486 5.039 4.550 0.005 0.000 0.352 156 Y C 0.053 175.996 175.900 0.071 0.000 1.027 156 Y CA -1.504 56.538 58.100 -0.095 0.000 1.219 156 Y CB 0.317 38.576 38.460 -0.334 0.000 1.110 156 Y HN 0.227 nan 8.280 nan 0.000 0.614 157 E N 1.431 121.712 120.200 0.136 0.000 2.529 157 E HA 0.249 4.601 4.350 0.004 0.000 0.259 157 E C 1.185 177.924 176.600 0.231 0.000 0.966 157 E CA 1.405 57.878 56.400 0.122 0.000 0.937 157 E CB 0.274 30.009 29.700 0.058 0.000 0.923 157 E HN 0.954 nan 8.360 nan 0.000 0.468 158 G N 3.164 112.044 108.800 0.133 0.000 2.176 158 G HA2 -0.294 3.668 3.960 0.004 0.000 0.253 158 G HA3 -0.294 3.668 3.960 0.004 0.000 0.253 158 G C -0.562 174.454 174.900 0.192 0.000 0.979 158 G CA 0.308 45.526 45.100 0.195 0.000 0.641 158 G HN 0.509 nan 8.290 nan 0.000 0.530 159 Y N -0.732 119.614 120.300 0.077 0.000 2.387 159 Y HA 0.768 5.319 4.550 0.002 0.000 0.336 159 Y C 0.174 176.081 175.900 0.011 0.000 1.067 159 Y CA -1.062 57.140 58.100 0.171 0.000 1.114 159 Y CB 1.303 39.848 38.460 0.141 0.000 1.208 159 Y HN 0.047 nan 8.280 nan 0.000 0.458 160 F N 1.259 121.401 119.950 0.320 0.000 2.599 160 F HA 0.470 4.998 4.527 0.003 0.000 0.311 160 F C -0.651 175.336 175.800 0.312 0.000 1.076 160 F CA -1.251 56.943 58.000 0.323 0.000 0.937 160 F CB 1.258 40.402 39.000 0.240 0.000 1.282 160 F HN 0.134 nan 8.300 nan 0.000 0.460 161 L N 2.574 124.094 121.223 0.494 0.000 2.559 161 L HA 0.385 4.727 4.340 0.004 0.000 0.282 161 L C 0.157 177.332 176.870 0.508 0.000 1.232 161 L CA 0.133 55.180 54.840 0.345 0.000 0.885 161 L CB -0.081 42.020 42.059 0.070 0.000 1.131 161 L HN 0.766 nan 8.230 nan 0.000 0.498 162 A N 2.802 125.868 122.820 0.409 0.000 2.587 162 A HA 0.841 5.164 4.320 0.004 0.000 0.293 162 A C -0.932 176.850 177.584 0.330 0.000 1.087 162 A CA -0.418 51.823 52.037 0.340 0.000 0.692 162 A CB 1.627 20.741 19.000 0.189 0.000 1.291 162 A HN 0.735 nan 8.150 nan 0.000 0.407 163 A N 0.464 123.369 122.820 0.142 0.000 2.292 163 A HA 0.736 5.058 4.320 0.004 0.000 0.319 163 A C -0.295 177.330 177.584 0.068 0.000 1.206 163 A CA -0.234 51.834 52.037 0.052 0.000 0.835 163 A CB 0.577 19.324 19.000 -0.421 0.000 1.164 163 A HN 0.850 nan 8.150 nan 0.000 0.505 164 E N 1.460 121.748 120.200 0.147 0.000 2.308 164 E HA 0.350 4.703 4.350 0.004 0.000 0.275 164 E C -0.933 175.720 176.600 0.089 0.000 0.890 164 E CA -0.632 55.827 56.400 0.099 0.000 0.754 164 E CB 1.400 31.142 29.700 0.071 0.000 1.207 164 E HN 0.606 nan 8.360 nan 0.000 0.426 165 K N 3.019 123.427 120.400 0.013 0.000 2.349 165 K HA 0.102 4.424 4.320 0.004 0.000 0.288 165 K C -0.802 175.705 176.600 -0.155 0.000 1.058 165 K CA 0.037 56.196 56.287 -0.213 0.000 0.953 165 K CB 0.756 33.089 32.500 -0.279 0.000 0.997 165 K HN 0.454 nan 8.250 nan 0.000 0.477 166 E N 4.987 125.085 120.200 -0.171 0.000 2.182 166 E HA 0.160 4.512 4.350 0.004 0.000 0.258 166 E C -0.433 176.089 176.600 -0.130 0.000 0.879 166 E CA -0.433 55.902 56.400 -0.108 0.000 0.754 166 E CB 0.630 30.298 29.700 -0.052 0.000 1.162 166 E HN 0.761 nan 8.360 nan 0.000 0.419 167 R N 2.077 122.510 120.500 -0.111 0.000 3.950 167 R HA -0.266 4.076 4.340 0.004 0.000 0.351 167 R C 0.477 176.694 176.300 -0.139 0.000 0.245 167 R CA 2.266 58.309 56.100 -0.094 0.000 1.155 167 R CB -1.140 29.127 30.300 -0.056 0.000 0.980 167 R HN 0.613 nan 8.270 nan 0.000 0.569 168 D N 0.820 121.157 120.400 -0.106 0.000 2.346 168 D HA 0.146 4.789 4.640 0.004 0.000 0.206 168 D C 0.478 176.687 176.300 -0.151 0.000 1.001 168 D CA 0.709 54.651 54.000 -0.096 0.000 0.871 168 D CB 0.170 40.960 40.800 -0.017 0.000 0.943 168 D HN 0.102 nan 8.370 nan 0.000 0.518 169 L N 0.307 121.435 121.223 -0.159 0.000 2.360 169 L HA 0.353 4.695 4.340 0.004 0.000 0.271 169 L C -0.520 176.199 176.870 -0.250 0.000 1.057 169 L CA -0.769 54.026 54.840 -0.076 0.000 0.803 169 L CB 1.016 43.083 42.059 0.013 0.000 1.207 169 L HN -0.271 nan 8.230 nan 0.000 0.445 170 F N 1.421 121.457 119.950 0.143 0.000 2.402 170 F HA 0.445 4.974 4.527 0.003 0.000 0.355 170 F C 0.217 176.175 175.800 0.263 0.000 1.123 170 F CA -0.653 57.462 58.000 0.191 0.000 1.021 170 F CB 1.161 40.298 39.000 0.228 0.000 1.160 170 F HN 0.220 nan 8.300 nan 0.000 0.451 171 K N 3.112 123.724 120.400 0.353 0.000 2.203 171 K HA 0.516 4.838 4.320 0.004 0.000 0.251 171 K C -1.201 175.609 176.600 0.349 0.000 0.944 171 K CA -1.280 55.144 56.287 0.229 0.000 0.829 171 K CB 2.815 35.371 32.500 0.093 0.000 1.125 171 K HN 0.422 nan 8.250 nan 0.000 0.430 172 L N 4.751 126.075 121.223 0.168 0.000 2.313 172 L HA 0.338 4.680 4.340 0.004 0.000 0.282 172 L C -0.415 176.489 176.870 0.057 0.000 1.092 172 L CA 0.170 55.107 54.840 0.161 0.000 0.831 172 L CB -0.026 41.934 42.059 -0.165 0.000 1.159 172 L HN 0.576 nan 8.230 nan 0.000 0.442 173 I N 1.899 122.539 120.570 0.117 0.000 3.206 173 I HA 0.570 4.742 4.170 0.004 0.000 0.313 173 I C -1.455 174.734 176.117 0.120 0.000 1.103 173 I CA -1.291 60.059 61.300 0.083 0.000 0.985 173 I CB 1.932 39.987 38.000 0.091 0.000 1.240 173 I HN 0.475 nan 8.210 nan 0.000 0.464 174 L N 2.743 124.040 121.223 0.123 0.000 2.282 174 L HA 0.561 4.903 4.340 0.004 0.000 0.288 174 L C -0.562 176.455 176.870 0.245 0.000 1.033 174 L CA 0.078 55.042 54.840 0.205 0.000 0.807 174 L CB 1.015 43.173 42.059 0.166 0.000 1.209 174 L HN 0.718 nan 8.230 nan 0.000 0.423 175 K N 4.355 124.934 120.400 0.299 0.000 2.427 175 K HA 0.349 4.671 4.320 0.004 0.000 0.252 175 K C -0.955 175.730 176.600 0.143 0.000 0.931 175 K CA -0.876 55.539 56.287 0.213 0.000 0.793 175 K CB 1.587 34.174 32.500 0.144 0.000 1.211 175 K HN 0.565 nan 8.250 nan 0.000 0.426 176 K N 2.735 123.048 120.400 -0.146 0.000 2.412 176 K HA -0.038 4.284 4.320 0.004 0.000 0.281 176 K C -0.427 176.079 176.600 -0.157 0.000 1.027 176 K CA 0.124 56.090 56.287 -0.535 0.000 0.989 176 K CB 0.651 32.766 32.500 -0.642 0.000 0.935 176 K HN 0.560 nan 8.250 nan 0.000 0.475 177 E N 3.984 124.161 120.200 -0.039 0.000 2.159 177 E HA -0.063 4.289 4.350 0.004 0.000 0.272 177 E C -0.516 176.034 176.600 -0.083 0.000 1.138 177 E CA -0.265 56.097 56.400 -0.063 0.000 0.915 177 E CB 0.518 30.161 29.700 -0.096 0.000 1.028 177 E HN 0.543 nan 8.360 nan 0.000 0.423 178 D N 3.760 124.108 120.400 -0.087 0.000 2.366 178 D HA 0.008 4.650 4.640 0.004 0.000 0.205 178 D C 0.089 176.352 176.300 -0.062 0.000 1.022 178 D CA 0.582 54.541 54.000 -0.069 0.000 0.868 178 D CB 0.379 41.144 40.800 -0.059 0.000 0.953 178 D HN 0.690 nan 8.370 nan 0.000 0.514 179 E N -0.489 119.663 120.200 -0.080 0.000 2.416 179 E HA 0.271 4.623 4.350 0.004 0.000 0.280 179 E C -1.058 175.482 176.600 -0.101 0.000 1.055 179 E CA -0.738 55.617 56.400 -0.074 0.000 0.825 179 E CB 0.955 30.619 29.700 -0.061 0.000 1.312 179 E HN -0.169 nan 8.360 nan 0.000 0.452 180 L N 0.805 121.975 121.223 -0.087 0.000 2.453 180 L HA 0.439 4.781 4.340 0.004 0.000 0.261 180 L C 1.307 178.109 176.870 -0.113 0.000 1.179 180 L CA 0.686 55.465 54.840 -0.103 0.000 0.813 180 L CB 0.380 42.396 42.059 -0.071 0.000 1.110 180 L HN 1.079 nan 8.230 nan 0.000 0.466 181 G N 0.746 109.464 108.800 -0.138 0.000 2.160 181 G HA2 -0.262 3.700 3.960 0.004 0.000 0.251 181 G HA3 -0.262 3.700 3.960 0.004 0.000 0.251 181 G C -0.016 174.791 174.900 -0.154 0.000 1.008 181 G CA 0.218 45.230 45.100 -0.147 0.000 0.724 181 G HN 0.774 nan 8.290 nan 0.000 0.514 182 D N -0.145 120.154 120.400 -0.167 0.000 2.352 182 D HA 0.301 4.943 4.640 0.004 0.000 0.245 182 D C 1.687 177.874 176.300 -0.189 0.000 1.224 182 D CA -0.630 53.275 54.000 -0.159 0.000 0.879 182 D CB 0.281 40.987 40.800 -0.156 0.000 1.057 182 D HN 0.403 nan 8.370 nan 0.000 0.491 183 R N 1.650 122.043 120.500 -0.180 0.000 2.189 183 R HA -0.092 4.250 4.340 0.004 0.000 0.223 183 R C 2.050 178.190 176.300 -0.267 0.000 1.092 183 R CA 1.081 57.051 56.100 -0.216 0.000 0.989 183 R CB -0.033 30.154 30.300 -0.188 0.000 0.876 183 R HN 0.485 nan 8.270 nan 0.000 0.457 184 S N 1.277 116.844 115.700 -0.221 0.000 2.469 184 S HA -0.105 4.367 4.470 0.004 0.000 0.238 184 S C 1.807 176.238 174.600 -0.281 0.000 0.998 184 S CA 0.949 59.008 58.200 -0.235 0.000 0.957 184 S CB -0.446 62.681 63.200 -0.122 0.000 0.764 184 S HN 0.556 nan 8.310 nan 0.000 0.514 185 I N -2.178 118.247 120.570 -0.242 0.000 3.861 185 I HA 0.443 4.616 4.170 0.004 0.000 0.329 185 I C 0.127 176.105 176.117 -0.231 0.000 1.321 185 I CA -0.471 60.746 61.300 -0.137 0.000 1.126 185 I CB -0.170 37.775 38.000 -0.092 0.000 1.018 185 I HN 0.133 nan 8.210 nan 0.000 0.407 186 M N 1.133 120.439 119.600 -0.491 0.000 2.404 186 M HA 0.547 5.030 4.480 0.004 0.000 0.338 186 M C -1.307 174.529 176.300 -0.772 0.000 1.150 186 M CA -0.353 54.703 55.300 -0.406 0.000 1.016 186 M CB 1.918 34.353 32.600 -0.275 0.000 1.672 186 M HN -0.045 nan 8.290 nan 0.000 0.448 187 F N -0.674 119.312 119.950 0.060 0.000 2.613 187 F HA 0.540 5.069 4.527 0.003 0.000 0.314 187 F C -0.038 175.813 175.800 0.086 0.000 1.075 187 F CA -0.819 57.238 58.000 0.096 0.000 0.945 187 F CB 2.188 41.325 39.000 0.228 0.000 1.310 187 F HN 0.326 nan 8.300 nan 0.000 0.467 188 T N 1.997 116.712 114.554 0.268 0.000 2.771 188 T HA 0.562 4.914 4.350 0.004 0.000 0.281 188 T C -0.796 174.035 174.700 0.218 0.000 0.982 188 T CA -0.559 61.653 62.100 0.186 0.000 0.978 188 T CB 1.298 70.234 68.868 0.114 0.000 0.930 188 T HN 0.281 nan 8.240 nan 0.000 0.447 189 V N 4.843 124.872 119.914 0.192 0.000 2.328 189 V HA 0.311 4.433 4.120 0.004 0.000 0.278 189 V C -0.039 176.134 176.094 0.132 0.000 1.021 189 V CA -0.763 61.646 62.300 0.182 0.000 0.838 189 V CB 1.150 33.102 31.823 0.215 0.000 0.999 189 V HN 0.826 nan 8.190 nan 0.000 0.447 190 Q N 3.308 123.181 119.800 0.122 0.000 2.314 190 Q HA 0.353 4.695 4.340 0.004 0.000 0.259 190 Q C -0.258 175.795 176.000 0.087 0.000 0.951 190 Q CA -0.503 55.357 55.803 0.094 0.000 0.909 190 Q CB 1.559 30.350 28.738 0.089 0.000 1.236 190 Q HN 0.699 nan 8.270 nan 0.000 0.444 191 N N 2.284 121.027 118.700 0.071 0.000 2.530 191 N HA 0.045 4.787 4.740 0.004 0.000 0.273 191 N C -0.769 174.771 175.510 0.050 0.000 1.173 191 N CA 0.414 53.501 53.050 0.061 0.000 0.967 191 N CB 0.704 39.222 38.487 0.051 0.000 1.109 191 N HN 0.398 nan 8.380 nan 0.000 0.453 192 E N 0.000 120.227 120.200 0.044 0.000 2.725 192 E HA 0.000 4.352 4.350 0.004 0.000 0.291 192 E CA 0.000 56.420 56.400 0.033 0.000 0.976 192 E CB 0.000 29.720 29.700 0.033 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440