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 1nys_1_A DATA FIRST_RESID 25 DATA SEQUENCE ETREcIYYNA NWELERTNQS GLERcEGXXD KRLHcYASWR NSSGTIELVK DATA SEQUENCE KGcWLDDFNc YDRQEcVATE ENPQVYFccc EGNFcNERFT HLP 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.605 176.600 0.009 0.000 1.382 25 E CA 0.000 56.408 56.400 0.014 0.000 0.976 25 E CB 0.000 29.708 29.700 0.014 0.000 0.812 26 T N 1.898 116.451 114.554 -0.002 0.000 2.872 26 T HA 0.390 4.740 4.350 0.000 0.000 0.292 26 T C 0.847 175.532 174.700 -0.025 0.000 1.036 26 T CA 1.308 63.399 62.100 -0.015 0.000 1.136 26 T CB -0.102 68.754 68.868 -0.019 0.000 1.052 26 T HN 1.309 nan 8.240 nan 0.000 0.512 27 R N 1.708 122.181 120.500 -0.044 0.000 2.849 27 R HA -0.116 4.224 4.340 0.000 0.000 0.171 27 R C -0.449 175.787 176.300 -0.105 0.000 1.246 27 R CA 1.141 57.195 56.100 -0.077 0.000 1.112 27 R CB -0.639 29.623 30.300 -0.062 0.000 2.877 27 R HN 0.885 nan 8.270 nan 0.000 0.254 28 E N 2.055 122.115 120.200 -0.233 0.000 2.304 28 E HA 0.365 4.715 4.350 0.000 0.000 0.277 28 E C -0.821 175.372 176.600 -0.679 0.000 0.898 28 E CA -0.643 55.549 56.400 -0.347 0.000 0.764 28 E CB 1.966 31.478 29.700 -0.313 0.000 1.216 28 E HN 0.553 nan 8.360 nan 0.000 0.419 29 c N 2.132 120.521 118.600 -0.352 0.000 2.913 29 c HA 0.527 5.097 4.570 0.000 0.000 0.322 29 c C -0.198 173.908 174.090 0.027 0.000 1.292 29 c CA -0.730 55.447 56.329 -0.252 0.000 1.649 29 c CB 1.207 43.680 42.510 -0.062 0.000 2.139 29 c HN 0.639 nan 8.230 nan 0.000 0.475 30 I N 2.177 122.818 120.570 0.119 0.000 2.496 30 I HA 0.156 4.326 4.170 0.000 0.000 0.285 30 I C -0.254 175.965 176.117 0.171 0.000 1.080 30 I CA 0.316 61.742 61.300 0.211 0.000 1.404 30 I CB -0.141 37.963 38.000 0.173 0.000 1.403 30 I HN 0.662 nan 8.210 nan 0.000 0.539 31 Y N 7.549 127.909 120.300 0.100 0.000 2.457 31 Y HA 0.507 5.058 4.550 0.000 0.000 0.333 31 Y C -1.237 174.762 175.900 0.164 0.000 1.119 31 Y CA -0.703 57.451 58.100 0.091 0.000 1.143 31 Y CB 1.641 40.147 38.460 0.078 0.000 1.230 31 Y HN 0.474 nan 8.280 nan 0.000 0.469 32 Y N 4.841 124.775 120.300 -0.611 0.000 2.314 32 Y HA 0.237 4.787 4.550 0.000 0.000 0.317 32 Y C -1.930 173.745 175.900 -0.374 0.000 1.234 32 Y CA -0.968 56.958 58.100 -0.290 0.000 1.111 32 Y CB 0.828 39.199 38.460 -0.147 0.000 1.283 32 Y HN 0.706 nan 8.280 nan 0.000 0.418 33 N N 4.249 122.503 118.700 -0.743 0.000 2.569 33 N HA 0.478 5.218 4.740 0.000 0.000 0.254 33 N C 0.344 175.662 175.510 -0.320 0.000 1.004 33 N CA 0.469 53.315 53.050 -0.339 0.000 0.904 33 N CB 1.750 40.267 38.487 0.050 0.000 1.165 33 N HN 0.829 nan 8.380 nan 0.000 0.513 34 A N 3.382 126.101 122.820 -0.169 0.000 1.940 34 A HA -0.183 4.137 4.320 0.000 0.000 0.219 34 A C 1.645 179.315 177.584 0.143 0.000 1.176 34 A CA 1.589 53.671 52.037 0.075 0.000 0.631 34 A CB -0.357 18.768 19.000 0.209 0.000 0.814 34 A HN 0.715 nan 8.150 nan 0.000 0.446 35 N N -0.392 118.360 118.700 0.086 0.000 2.268 35 N HA -0.017 4.723 4.740 0.000 0.000 0.204 35 N C 1.296 176.790 175.510 -0.026 0.000 1.124 35 N CA 0.419 53.475 53.050 0.011 0.000 0.838 35 N CB -0.217 38.278 38.487 0.014 0.000 0.994 35 N HN 0.703 nan 8.380 nan 0.000 0.489 36 W N 0.628 121.901 121.300 -0.045 0.000 2.235 36 W HA -0.356 4.304 4.660 0.000 0.000 0.330 36 W C 0.781 177.303 176.519 0.005 0.000 1.329 36 W CA 1.388 58.725 57.345 -0.013 0.000 1.337 36 W CB -0.980 28.456 29.460 -0.040 0.000 1.115 36 W HN 0.222 nan 8.180 nan 0.000 0.491 37 E N 0.826 120.493 120.200 -0.888 0.000 2.023 37 E HA -0.202 4.148 4.350 0.000 0.000 0.196 37 E C 2.517 178.929 176.600 -0.313 0.000 1.003 37 E CA 2.044 57.962 56.400 -0.802 0.000 0.809 37 E CB -0.701 28.369 29.700 -1.050 0.000 0.755 37 E HN 0.349 nan 8.360 nan 0.000 0.449 38 L N 0.961 122.037 121.223 -0.245 0.000 2.046 38 L HA -0.180 4.160 4.340 0.000 0.000 0.208 38 L C 2.148 178.982 176.870 -0.059 0.000 1.077 38 L CA 1.171 55.936 54.840 -0.125 0.000 0.747 38 L CB -0.304 41.697 42.059 -0.097 0.000 0.896 38 L HN 0.111 nan 8.230 nan 0.000 0.432 39 E N 0.252 120.434 120.200 -0.030 0.000 2.516 39 E HA -0.054 4.296 4.350 0.000 0.000 0.199 39 E C 0.701 177.335 176.600 0.055 0.000 1.069 39 E CA 0.402 56.820 56.400 0.030 0.000 0.876 39 E CB -0.120 29.621 29.700 0.068 0.000 0.843 39 E HN 0.450 nan 8.360 nan 0.000 0.530 40 R N 0.989 121.515 120.500 0.043 0.000 3.127 40 R HA -0.183 4.157 4.340 0.000 0.000 0.247 40 R C -0.095 176.277 176.300 0.121 0.000 0.896 40 R CA 1.407 57.552 56.100 0.075 0.000 0.624 40 R CB -3.142 27.183 30.300 0.042 0.000 1.154 40 R HN 0.151 nan 8.270 nan 0.000 0.474 41 T N 0.999 115.675 114.554 0.204 0.000 2.831 41 T HA 0.645 4.995 4.350 0.000 0.000 0.287 41 T C -0.600 174.251 174.700 0.252 0.000 1.070 41 T CA -0.330 61.891 62.100 0.202 0.000 1.010 41 T CB 0.886 69.910 68.868 0.260 0.000 1.264 41 T HN 0.646 nan 8.240 nan 0.000 0.532 42 N N 1.825 120.584 118.700 0.098 0.000 2.515 42 N HA 0.173 4.913 4.740 0.000 0.000 0.279 42 N C 0.648 176.138 175.510 -0.034 0.000 1.164 42 N CA -0.184 52.853 53.050 -0.022 0.000 0.982 42 N CB 1.385 39.798 38.487 -0.122 0.000 1.170 42 N HN 0.668 nan 8.380 nan 0.000 0.474 43 Q N 0.398 119.907 119.800 -0.486 0.000 2.245 43 Q HA 0.035 4.375 4.340 0.000 0.000 0.201 43 Q C 0.037 175.846 176.000 -0.318 0.000 0.955 43 Q CA 0.775 56.144 55.803 -0.724 0.000 0.870 43 Q CB 0.388 28.274 28.738 -1.420 0.000 0.945 43 Q HN 0.548 nan 8.270 nan 0.000 0.461 44 S N -2.972 112.687 115.700 -0.069 0.000 2.755 44 S HA 0.704 5.174 4.470 0.000 0.000 0.286 44 S C -0.817 173.868 174.600 0.142 0.000 1.207 44 S CA -0.218 58.093 58.200 0.184 0.000 0.892 44 S CB 1.244 64.589 63.200 0.242 0.000 1.240 44 S HN 0.657 nan 8.310 nan 0.000 0.525 45 G N 0.043 108.946 108.800 0.172 0.000 2.295 45 G HA2 0.251 4.211 3.960 0.000 0.000 0.195 45 G HA3 0.251 4.211 3.960 0.000 0.000 0.195 45 G C -1.974 173.036 174.900 0.184 0.000 1.269 45 G CA -0.131 45.036 45.100 0.111 0.000 1.170 45 G HN 1.696 nan 8.290 nan 0.000 0.511 46 L N -1.744 119.570 121.223 0.151 0.000 2.386 46 L HA 0.940 5.280 4.340 0.000 0.000 0.271 46 L C -0.384 176.572 176.870 0.143 0.000 0.993 46 L CA -1.027 53.944 54.840 0.219 0.000 0.819 46 L CB 2.029 44.281 42.059 0.321 0.000 1.294 46 L HN 0.930 nan 8.230 nan 0.000 0.414 47 E N 2.715 123.019 120.200 0.173 0.000 2.191 47 E HA 0.449 4.799 4.350 0.000 0.000 0.278 47 E C -0.991 175.651 176.600 0.069 0.000 0.972 47 E CA -0.836 55.633 56.400 0.115 0.000 0.804 47 E CB 1.311 31.162 29.700 0.251 0.000 1.110 47 E HN 0.731 nan 8.360 nan 0.000 0.394 48 R N 4.215 124.740 120.500 0.043 0.000 2.265 48 R HA 0.312 4.652 4.340 0.000 0.000 0.328 48 R C -0.977 175.337 176.300 0.024 0.000 0.969 48 R CA -0.620 55.492 56.100 0.020 0.000 0.832 48 R CB 0.390 30.703 30.300 0.022 0.000 1.139 48 R HN 0.649 nan 8.270 nan 0.000 0.457 49 c N 2.868 121.477 118.600 0.015 0.000 2.534 49 c HA 0.408 4.978 4.570 0.000 0.000 0.385 49 c C 0.363 174.457 174.090 0.007 0.000 1.264 49 c CA -0.690 55.653 56.329 0.023 0.000 2.342 49 c CB 0.425 42.949 42.510 0.024 0.000 2.564 49 c HN 0.731 nan 8.230 nan 0.000 0.603 50 E N -0.300 119.904 120.200 0.007 0.000 2.339 50 E HA 0.759 5.109 4.350 0.000 0.000 0.262 50 E C -0.004 176.592 176.600 -0.008 0.000 0.934 50 E CA -0.484 55.915 56.400 -0.001 0.000 0.802 50 E CB 2.452 32.152 29.700 0.001 0.000 1.275 50 E HN 1.009 nan 8.360 nan 0.000 0.427 55 K N 0.891 121.286 120.400 -0.010 0.000 2.480 55 K HA 0.591 4.911 4.320 0.000 0.000 0.258 55 K C -0.119 176.461 176.600 -0.034 0.000 0.990 55 K CA -1.079 55.209 56.287 0.001 0.000 0.857 55 K CB 2.602 35.120 32.500 0.031 0.000 1.384 55 K HN 0.217 nan 8.250 nan 0.000 0.446 56 R N 0.923 121.396 120.500 -0.045 0.000 2.784 56 R HA 0.245 4.585 4.340 0.000 0.000 0.266 56 R C -0.327 175.814 176.300 -0.266 0.000 1.044 56 R CA 0.077 56.085 56.100 -0.155 0.000 1.151 56 R CB 0.080 30.285 30.300 -0.158 0.000 1.037 56 R HN 0.365 nan 8.270 nan 0.000 0.478 57 L N 2.648 123.635 121.223 -0.394 0.000 2.404 57 L HA 0.400 4.741 4.340 0.000 0.000 0.272 57 L C -0.132 176.513 176.870 -0.375 0.000 0.980 57 L CA -0.706 53.946 54.840 -0.313 0.000 0.836 57 L CB 1.515 43.500 42.059 -0.122 0.000 1.238 57 L HN 0.584 nan 8.230 nan 0.000 0.408 58 H N 1.007 120.204 119.070 0.212 0.000 3.065 58 H HA 0.670 5.226 4.556 0.000 0.000 0.279 58 H C -0.835 174.649 175.328 0.260 0.000 1.594 58 H CA -0.812 55.378 56.048 0.237 0.000 1.547 58 H CB 2.089 32.048 29.762 0.330 0.000 1.771 58 H HN 0.485 nan 8.280 nan 0.000 0.871 59 c N 0.325 119.158 118.600 0.389 0.000 3.086 59 c HA 0.470 5.040 4.570 0.000 0.000 0.311 59 c C -0.831 173.384 174.090 0.208 0.000 1.260 59 c CA -0.862 55.649 56.329 0.303 0.000 1.426 59 c CB 0.731 43.316 42.510 0.126 0.000 1.826 59 c HN 0.881 nan 8.230 nan 0.000 0.474 60 Y N -0.148 120.137 120.300 -0.026 0.000 2.790 60 Y HA 0.951 5.501 4.550 0.000 0.000 0.323 60 Y C -0.476 175.290 175.900 -0.223 0.000 1.230 60 Y CA -0.949 56.948 58.100 -0.338 0.000 1.121 60 Y CB 1.445 39.599 38.460 -0.510 0.000 1.328 60 Y HN 0.939 nan 8.280 nan 0.000 0.514 61 A N 1.284 123.864 122.820 -0.401 0.000 2.500 61 A HA 0.597 4.918 4.320 0.000 0.000 0.291 61 A C -1.450 176.096 177.584 -0.063 0.000 1.048 61 A CA -0.276 51.587 52.037 -0.291 0.000 0.791 61 A CB 0.745 19.615 19.000 -0.217 0.000 1.309 61 A HN 1.287 nan 8.150 nan 0.000 0.397 62 S N 1.204 116.933 115.700 0.049 0.000 2.519 62 S HA 0.885 5.355 4.470 0.000 0.000 0.309 62 S C -0.608 174.082 174.600 0.150 0.000 1.100 62 S CA -0.522 57.732 58.200 0.091 0.000 1.059 62 S CB 0.644 63.989 63.200 0.242 0.000 1.008 62 S HN 1.775 nan 8.310 nan 0.000 0.478 63 W N 1.165 122.426 121.300 -0.064 0.000 3.003 63 W HA 0.774 5.434 4.660 0.000 0.000 0.362 63 W C -1.373 175.228 176.519 0.137 0.000 1.213 63 W CA -1.209 56.099 57.345 -0.061 0.000 1.157 63 W CB 0.933 30.222 29.460 -0.286 0.000 1.493 63 W HN 0.581 nan 8.180 nan 0.000 0.589 64 R N 1.416 122.144 120.500 0.380 0.000 2.599 64 R HA 0.312 4.652 4.340 0.000 0.000 0.295 64 R C -1.402 175.071 176.300 0.289 0.000 0.963 64 R CA -1.086 55.209 56.100 0.326 0.000 0.883 64 R CB 1.861 32.291 30.300 0.217 0.000 1.171 64 R HN 0.506 nan 8.270 nan 0.000 0.450 65 N N 1.283 120.106 118.700 0.205 0.000 2.851 65 N HA 0.227 4.967 4.740 0.000 0.000 0.248 65 N C -1.560 174.029 175.510 0.131 0.000 1.221 65 N CA -0.058 53.003 53.050 0.019 0.000 0.847 65 N CB 1.200 39.439 38.487 -0.414 0.000 1.150 65 N HN 0.796 nan 8.380 nan 0.000 0.507 66 S N 0.558 116.327 115.700 0.115 0.000 2.552 66 S HA 0.630 5.100 4.470 0.000 0.000 0.314 66 S C 0.638 175.274 174.600 0.060 0.000 1.099 66 S CA -0.175 58.083 58.200 0.096 0.000 1.070 66 S CB 0.276 63.536 63.200 0.099 0.000 0.998 66 S HN 0.957 nan 8.310 nan 0.000 0.474 67 S N 1.160 116.888 115.700 0.046 0.000 3.527 67 S HA 0.338 4.808 4.470 0.000 0.000 0.409 67 S C 1.778 176.391 174.600 0.021 0.000 0.900 67 S CA 0.943 59.161 58.200 0.031 0.000 1.320 67 S CB -1.812 61.406 63.200 0.030 0.000 0.915 67 S HN 2.745 nan 8.310 nan 0.000 0.575 68 G N -0.404 108.403 108.800 0.011 0.000 2.390 68 G HA2 0.423 4.383 3.960 0.000 0.000 0.299 68 G HA3 0.423 4.383 3.960 0.000 0.000 0.299 68 G C 0.714 175.612 174.900 -0.003 0.000 1.002 68 G CA 1.509 46.607 45.100 -0.003 0.000 0.979 68 G HN 2.986 nan 8.290 nan 0.000 0.513 69 T N -1.003 113.556 114.554 0.008 0.000 3.105 69 T HA 0.641 4.991 4.350 0.000 0.000 0.321 69 T C -0.468 174.252 174.700 0.034 0.000 1.135 69 T CA -0.682 61.427 62.100 0.016 0.000 1.053 69 T CB 0.969 69.855 68.868 0.031 0.000 1.133 69 T HN 0.555 nan 8.240 nan 0.000 0.463 70 I N 3.001 123.584 120.570 0.022 0.000 2.337 70 I HA 0.319 4.489 4.170 0.000 0.000 0.285 70 I C 0.422 176.593 176.117 0.090 0.000 1.041 70 I CA -0.600 60.735 61.300 0.059 0.000 1.199 70 I CB 1.597 39.583 38.000 -0.024 0.000 1.370 70 I HN 0.682 nan 8.210 nan 0.000 0.470 71 E N 7.216 127.503 120.200 0.146 0.000 2.081 71 E HA 0.306 4.656 4.350 0.000 0.000 0.281 71 E C -0.636 176.074 176.600 0.182 0.000 0.986 71 E CA -0.657 55.829 56.400 0.142 0.000 0.796 71 E CB 0.893 30.676 29.700 0.138 0.000 1.085 71 E HN 0.529 nan 8.360 nan 0.000 0.398 72 L N 4.453 125.751 121.223 0.126 0.000 2.525 72 L HA -0.046 4.294 4.340 0.000 0.000 0.278 72 L C 0.955 177.971 176.870 0.243 0.000 1.218 72 L CA -0.134 54.773 54.840 0.111 0.000 0.878 72 L CB 0.943 42.926 42.059 -0.126 0.000 1.127 72 L HN 0.586 nan 8.230 nan 0.000 0.492 73 V N 2.195 122.242 119.914 0.221 0.000 2.721 73 V HA 0.186 4.307 4.120 0.000 0.000 0.236 73 V C 0.389 176.612 176.094 0.214 0.000 1.116 73 V CA 0.664 63.090 62.300 0.210 0.000 1.148 73 V CB 0.171 32.095 31.823 0.167 0.000 0.886 73 V HN 0.714 nan 8.190 nan 0.000 0.490 74 K N -0.233 120.272 120.400 0.174 0.000 2.556 74 K HA 0.646 4.966 4.320 0.000 0.000 0.274 74 K C -1.482 175.008 176.600 -0.183 0.000 0.966 74 K CA -0.743 55.593 56.287 0.082 0.000 0.865 74 K CB 3.048 35.678 32.500 0.218 0.000 1.444 74 K HN 0.008 nan 8.250 nan 0.000 0.433 75 K N 0.103 120.249 120.400 -0.423 0.000 2.542 75 K HA 0.655 4.975 4.320 0.000 0.000 0.259 75 K C -1.029 175.189 176.600 -0.637 0.000 0.932 75 K CA -0.716 55.164 56.287 -0.678 0.000 0.820 75 K CB 2.402 34.739 32.500 -0.271 0.000 1.345 75 K HN 0.867 nan 8.250 nan 0.000 0.432 76 G N 0.568 109.008 108.800 -0.600 0.000 2.325 76 G HA2 0.175 4.135 3.960 0.000 0.000 0.295 76 G HA3 0.175 4.135 3.960 0.000 0.000 0.295 76 G C -1.313 173.783 174.900 0.326 0.000 1.274 76 G CA -0.787 44.340 45.100 0.044 0.000 0.857 76 G HN 0.622 nan 8.290 nan 0.000 0.499 77 c N 0.808 119.655 118.600 0.412 0.000 2.593 77 c HA 0.582 5.152 4.570 0.000 0.000 0.409 77 c C -0.005 174.406 174.090 0.535 0.000 1.304 77 c CA -0.098 56.458 56.329 0.379 0.000 2.007 77 c CB -0.231 42.413 42.510 0.223 0.000 2.614 77 c HN 0.445 nan 8.230 nan 0.000 0.585 78 W N 4.851 126.311 121.300 0.268 0.000 2.600 78 W HA 0.532 5.192 4.660 0.000 0.000 0.325 78 W C -1.407 175.226 176.519 0.189 0.000 1.034 78 W CA -0.839 56.637 57.345 0.219 0.000 1.226 78 W CB 0.965 30.602 29.460 0.295 0.000 1.379 78 W HN 0.563 nan 8.180 nan 0.000 0.466 79 L N 5.606 126.702 121.223 -0.211 0.000 2.367 79 L HA 0.015 4.355 4.340 0.000 0.000 0.275 79 L C 1.129 178.064 176.870 0.107 0.000 1.129 79 L CA -0.142 54.648 54.840 -0.084 0.000 0.839 79 L CB 0.293 42.240 42.059 -0.187 0.000 1.133 79 L HN 0.405 nan 8.230 nan 0.000 0.453 80 D N 2.688 123.226 120.400 0.229 0.000 5.309 80 D HA -0.232 4.408 4.640 0.000 0.000 0.182 80 D C -0.364 176.197 176.300 0.434 0.000 1.247 80 D CA 0.755 55.020 54.000 0.442 0.000 0.736 80 D CB -0.286 40.677 40.800 0.271 0.000 1.212 80 D HN 0.426 nan 8.370 nan 0.000 0.637 81 D N 0.880 121.544 120.400 0.440 0.000 2.256 81 D HA 0.078 4.718 4.640 0.000 0.000 0.240 81 D C 1.345 177.379 176.300 -0.443 0.000 1.062 81 D CA -0.832 53.179 54.000 0.018 0.000 0.832 81 D CB 0.410 41.332 40.800 0.202 0.000 1.135 81 D HN 0.199 nan 8.370 nan 0.000 0.484 82 F N 2.828 122.451 119.950 -0.545 0.000 2.216 82 F HA -0.053 4.474 4.527 0.000 0.000 0.300 82 F C 1.412 176.802 175.800 -0.683 0.000 1.085 82 F CA 0.451 57.730 58.000 -1.201 0.000 1.326 82 F CB -0.724 37.892 39.000 -0.639 0.000 1.027 82 F HN 0.195 nan 8.300 nan 0.000 0.497 83 N N 0.303 118.356 118.700 -1.079 0.000 2.635 83 N HA -0.096 4.644 4.740 0.000 0.000 0.191 83 N C 0.799 176.112 175.510 -0.328 0.000 1.155 83 N CA 1.153 53.873 53.050 -0.549 0.000 0.927 83 N CB -0.514 37.626 38.487 -0.579 0.000 0.976 83 N HN 0.439 nan 8.380 nan 0.000 0.448 84 c N -0.645 117.699 118.600 -0.428 0.000 3.104 84 c HA 0.293 4.863 4.570 0.000 0.000 0.284 84 c C 0.905 174.920 174.090 -0.126 0.000 1.326 84 c CA -1.021 55.075 56.329 -0.388 0.000 1.725 84 c CB -1.435 40.591 42.510 -0.806 0.000 2.156 84 c HN 0.262 nan 8.230 nan 0.000 0.638 85 Y N 2.177 122.412 120.300 -0.109 0.000 2.326 85 Y HA 0.092 4.642 4.550 0.000 0.000 0.333 85 Y C 0.912 176.853 175.900 0.068 0.000 1.240 85 Y CA -0.430 57.713 58.100 0.072 0.000 1.365 85 Y CB 0.361 38.900 38.460 0.131 0.000 1.289 85 Y HN 0.358 nan 8.280 nan 0.000 0.548 86 D N 0.880 121.425 120.400 0.241 0.000 2.845 86 D HA -0.234 4.406 4.640 0.000 0.000 0.229 86 D C -0.293 176.076 176.300 0.115 0.000 1.170 86 D CA 0.830 54.916 54.000 0.143 0.000 0.717 86 D CB -0.564 40.312 40.800 0.127 0.000 1.073 86 D HN 0.410 nan 8.370 nan 0.000 0.424 87 R N 0.258 120.828 120.500 0.118 0.000 2.233 87 R HA 0.308 4.648 4.340 0.000 0.000 0.334 87 R C 1.529 177.873 176.300 0.075 0.000 1.037 87 R CA 0.148 56.293 56.100 0.075 0.000 0.920 87 R CB 0.979 31.306 30.300 0.045 0.000 1.137 87 R HN 0.417 nan 8.270 nan 0.000 0.492 88 Q N 1.969 121.805 119.800 0.061 0.000 2.331 88 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 88 Q C 0.297 176.326 176.000 0.047 0.000 0.944 88 Q CA 1.015 56.852 55.803 0.056 0.000 0.892 88 Q CB 0.174 28.941 28.738 0.048 0.000 0.983 88 Q HN 0.617 nan 8.270 nan 0.000 0.482 89 E N -0.918 119.306 120.200 0.039 0.000 2.183 89 E HA 0.419 4.769 4.350 0.000 0.000 0.271 89 E C -1.397 175.223 176.600 0.034 0.000 0.919 89 E CA -0.979 55.441 56.400 0.034 0.000 0.781 89 E CB 1.987 31.703 29.700 0.027 0.000 1.140 89 E HN 0.401 nan 8.360 nan 0.000 0.402 90 c N 4.239 122.864 118.600 0.041 0.000 2.520 90 c HA 0.323 4.893 4.570 0.000 0.000 0.369 90 c C -0.266 173.886 174.090 0.104 0.000 1.244 90 c CA -0.168 56.187 56.329 0.043 0.000 1.677 90 c CB -1.374 41.169 42.510 0.056 0.000 2.324 90 c HN 0.361 nan 8.230 nan 0.000 0.557 91 V N 5.907 125.871 119.914 0.082 0.000 2.709 91 V HA 0.674 4.794 4.120 0.000 0.000 0.308 91 V C 0.273 176.445 176.094 0.129 0.000 1.062 91 V CA -0.572 61.810 62.300 0.136 0.000 0.901 91 V CB 1.813 33.682 31.823 0.076 0.000 1.003 91 V HN 0.963 nan 8.190 nan 0.000 0.425 92 A N 2.363 125.326 122.820 0.238 0.000 2.276 92 A HA 0.586 4.906 4.320 0.000 0.000 0.300 92 A C 1.007 178.593 177.584 0.004 0.000 1.235 92 A CA 0.339 52.477 52.037 0.168 0.000 0.867 92 A CB 0.645 19.870 19.000 0.375 0.000 1.137 92 A HN 1.070 nan 8.150 nan 0.000 0.527 93 T N -0.410 114.125 114.554 -0.032 0.000 3.040 93 T HA 0.098 4.448 4.350 0.000 0.000 0.252 93 T C 0.489 175.123 174.700 -0.111 0.000 1.064 93 T CA 0.063 62.110 62.100 -0.088 0.000 1.110 93 T CB -0.150 68.693 68.868 -0.041 0.000 0.921 93 T HN 0.545 nan 8.240 nan 0.000 0.480 94 E N 2.128 122.288 120.200 -0.067 0.000 2.415 94 E HA 0.099 4.449 4.350 0.000 0.000 0.262 94 E C 0.938 177.534 176.600 -0.006 0.000 1.038 94 E CA 0.155 56.523 56.400 -0.053 0.000 0.921 94 E CB 0.884 30.537 29.700 -0.078 0.000 0.950 94 E HN 0.637 nan 8.360 nan 0.000 0.438 95 E N 1.707 121.918 120.200 0.018 0.000 2.024 95 E HA -0.135 4.215 4.350 0.000 0.000 0.190 95 E C 0.882 177.576 176.600 0.157 0.000 0.974 95 E CA 0.733 57.195 56.400 0.105 0.000 0.810 95 E CB 0.022 29.756 29.700 0.056 0.000 0.775 95 E HN 0.259 nan 8.360 nan 0.000 0.453 96 N N 1.353 120.074 118.700 0.035 0.000 2.535 96 N HA 0.098 4.838 4.740 0.000 0.000 0.294 96 N C -2.417 173.022 175.510 -0.118 0.000 1.408 96 N CA -1.247 51.803 53.050 -0.000 0.000 0.927 96 N CB 0.299 38.792 38.487 0.011 0.000 1.276 96 N HN -0.000 nan 8.380 nan 0.000 0.505 97 P HA 0.218 nan 4.420 nan 0.000 0.277 97 P C 0.524 177.519 177.300 -0.508 0.000 1.240 97 P CA 0.060 62.888 63.100 -0.454 0.000 0.798 97 P CB 1.228 32.564 31.700 -0.608 0.000 0.979 98 Q N 1.145 120.767 119.800 -0.296 0.000 2.163 98 Q HA 0.160 4.500 4.340 0.000 0.000 0.198 98 Q C 0.902 176.830 176.000 -0.121 0.000 0.954 98 Q CA 0.968 56.686 55.803 -0.142 0.000 0.851 98 Q CB -0.212 28.481 28.738 -0.075 0.000 0.928 98 Q HN 0.387 nan 8.270 nan 0.000 0.459 99 V N 1.165 120.947 119.914 -0.220 0.000 2.444 99 V HA 0.509 4.629 4.120 0.000 0.000 0.294 99 V C -1.244 174.645 176.094 -0.342 0.000 1.022 99 V CA -1.236 60.976 62.300 -0.147 0.000 0.850 99 V CB 1.113 32.885 31.823 -0.086 0.000 0.992 99 V HN 0.575 nan 8.190 nan 0.000 0.426 100 Y N 4.424 124.405 120.300 -0.531 0.000 2.374 100 Y HA 0.693 5.243 4.550 0.000 0.000 0.322 100 Y C -0.236 175.215 175.900 -0.748 0.000 1.275 100 Y CA -0.876 56.735 58.100 -0.815 0.000 1.307 100 Y CB 1.227 38.705 38.460 -1.637 0.000 1.282 100 Y HN 0.599 nan 8.280 nan 0.000 0.509 101 F N 1.676 121.247 119.950 -0.632 0.000 2.650 101 F HA 0.595 5.122 4.527 0.000 0.000 0.310 101 F C -1.447 174.197 175.800 -0.261 0.000 1.112 101 F CA -1.272 56.476 58.000 -0.420 0.000 0.986 101 F CB 1.005 39.815 39.000 -0.317 0.000 1.285 101 F HN 0.741 nan 8.300 nan 0.000 0.440 102 c N 2.998 121.049 118.600 -0.916 0.000 2.994 102 c HA 0.890 5.460 4.570 0.000 0.000 0.305 102 c C -1.044 172.481 174.090 -0.942 0.000 1.251 102 c CA -1.198 54.800 56.329 -0.550 0.000 1.478 102 c CB 0.767 43.286 42.510 0.016 0.000 1.922 102 c HN 1.139 nan 8.230 nan 0.000 0.472 103 c N 2.255 120.540 118.600 -0.526 0.000 2.614 103 c HA 1.024 5.594 4.570 0.000 0.000 0.320 103 c C 0.025 174.017 174.090 -0.164 0.000 1.200 103 c CA 0.122 56.198 56.329 -0.422 0.000 1.700 103 c CB 0.393 42.713 42.510 -0.318 0.000 2.275 103 c HN 1.528 nan 8.230 nan 0.000 0.492 104 c N 2.560 121.130 118.600 -0.049 0.000 3.307 104 c HA 0.749 5.319 4.570 0.000 0.000 0.333 104 c C -1.202 173.008 174.090 0.200 0.000 1.291 104 c CA -0.658 55.703 56.329 0.053 0.000 1.273 104 c CB 0.880 43.413 42.510 0.038 0.000 1.580 104 c HN 0.953 nan 8.230 nan 0.000 0.481 105 E N 0.504 120.834 120.200 0.217 0.000 2.165 105 E HA 0.597 4.947 4.350 0.000 0.000 0.266 105 E C -0.092 176.586 176.600 0.129 0.000 0.889 105 E CA 0.275 56.837 56.400 0.270 0.000 0.756 105 E CB 1.360 31.264 29.700 0.340 0.000 1.131 105 E HN 2.108 nan 8.360 nan 0.000 0.411 106 G N 3.546 112.394 108.800 0.079 0.000 3.088 106 G HA2 -0.143 3.817 3.960 0.000 0.000 0.620 106 G HA3 -0.143 3.817 3.960 0.000 0.000 0.620 106 G C -1.041 173.862 174.900 0.004 0.000 1.375 106 G CA -1.244 43.881 45.100 0.042 0.000 1.016 106 G HN 0.550 nan 8.290 nan 0.000 0.590 107 N N 0.912 119.582 118.700 -0.050 0.000 1.960 107 N HA 0.042 4.782 4.740 0.000 0.000 0.299 107 N C 1.269 176.690 175.510 -0.149 0.000 1.267 107 N CA 1.327 54.248 53.050 -0.215 0.000 0.802 107 N CB -0.394 38.016 38.487 -0.129 0.000 1.031 107 N HN 0.950 nan 8.380 nan 0.000 0.490 108 F N -2.147 117.830 119.950 0.046 0.000 3.059 108 F HA -0.412 4.115 4.527 0.000 0.000 0.290 108 F C 2.094 177.911 175.800 0.029 0.000 0.786 108 F CA 0.736 58.757 58.000 0.035 0.000 1.060 108 F CB -2.412 36.602 39.000 0.024 0.000 1.327 108 F HN 0.715 nan 8.300 nan 0.000 0.409 109 c N 0.259 118.908 118.600 0.080 0.000 2.409 109 c HA -0.191 4.379 4.570 0.000 0.000 0.284 109 c C 2.167 176.296 174.090 0.065 0.000 1.354 109 c CA 1.124 57.498 56.329 0.076 0.000 1.787 109 c CB -1.686 40.859 42.510 0.059 0.000 1.900 109 c HN 0.711 nan 8.230 nan 0.000 0.520 110 N N 0.609 119.341 118.700 0.053 0.000 2.449 110 N HA -0.007 4.733 4.740 0.000 0.000 0.191 110 N C 1.373 176.924 175.510 0.068 0.000 1.161 110 N CA 0.446 53.517 53.050 0.035 0.000 0.863 110 N CB -0.675 37.791 38.487 -0.036 0.000 0.980 110 N HN 0.500 nan 8.380 nan 0.000 0.458 111 E N 0.545 120.796 120.200 0.086 0.000 2.150 111 E HA -0.058 4.292 4.350 0.000 0.000 0.193 111 E C 0.318 176.936 176.600 0.030 0.000 0.985 111 E CA 0.719 57.160 56.400 0.068 0.000 0.814 111 E CB 0.060 29.801 29.700 0.069 0.000 0.752 111 E HN 0.610 nan 8.360 nan 0.000 0.466 112 R N 0.210 120.716 120.500 0.009 0.000 2.562 112 R HA 0.571 4.911 4.340 0.000 0.000 0.298 112 R C -0.513 175.764 176.300 -0.038 0.000 0.961 112 R CA -0.318 55.717 56.100 -0.108 0.000 0.881 112 R CB 0.002 30.231 30.300 -0.118 0.000 1.159 112 R HN 0.158 nan 8.270 nan 0.000 0.450 113 F N -0.906 118.885 119.950 -0.265 0.000 2.581 113 F HA 0.838 5.365 4.527 0.000 0.000 0.311 113 F C -0.243 175.366 175.800 -0.318 0.000 1.113 113 F CA -0.826 56.994 58.000 -0.299 0.000 0.935 113 F CB 1.932 40.618 39.000 -0.523 0.000 1.232 113 F HN 0.534 nan 8.300 nan 0.000 0.445 114 T N 1.192 115.770 114.554 0.039 0.000 2.773 114 T HA 0.472 4.823 4.350 0.000 0.000 0.278 114 T C -1.867 173.052 174.700 0.365 0.000 1.011 114 T CA -0.688 61.454 62.100 0.071 0.000 1.014 114 T CB 1.576 70.460 68.868 0.026 0.000 1.293 114 T HN 0.893 nan 8.240 nan 0.000 0.554 115 H N -0.048 119.134 119.070 0.186 0.000 3.029 115 H HA 0.628 5.184 4.556 0.000 0.000 0.358 115 H C -1.828 173.589 175.328 0.150 0.000 1.129 115 H CA -0.468 55.728 56.048 0.247 0.000 1.230 115 H CB 0.969 30.934 29.762 0.338 0.000 1.827 115 H HN 0.486 nan 8.280 nan 0.000 0.530 116 L N 3.954 124.990 121.223 -0.311 0.000 2.532 116 L HA 0.883 5.223 4.340 0.000 0.000 0.245 116 L C -2.410 174.267 176.870 -0.322 0.000 1.319 116 L CA -1.274 53.455 54.840 -0.186 0.000 1.365 116 L CB 1.955 43.976 42.059 -0.063 0.000 1.736 116 L HN 0.601 nan 8.230 nan 0.000 0.517 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 117 P CB 0.000 31.681 31.700 -0.031 0.000 0.726