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 1kcg_1_A DATA FIRST_RESID 94 DATA SEQUENCE SYcGPcPKNW IcYKNNcYQF FDESKNWYES QAScMSQNAS LLKVYSKEDQ DATA SEQUENCE DLLKLVKSYH WMGLVHIPTN GSWQWEDGSI LSPNLLTIIE MQKGDcALYA DATA SEQUENCE SSFKGYIENc STPNTYIcMQ RT 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.482 174.600 -0.197 0.000 1.055 94 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 94 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 95 Y N 1.402 121.695 120.300 -0.012 0.000 2.406 95 Y HA 0.651 5.202 4.550 0.001 0.000 0.340 95 Y C -0.093 175.802 175.900 -0.009 0.000 0.975 95 Y CA -1.151 56.944 58.100 -0.008 0.000 1.056 95 Y CB 1.781 40.236 38.460 -0.007 0.000 1.210 95 Y HN 0.445 nan 8.280 nan 0.000 0.448 96 c N 4.563 123.247 118.600 0.139 0.000 2.394 96 c HA 0.632 5.203 4.570 0.001 0.000 0.362 96 c C 1.279 175.430 174.090 0.102 0.000 1.268 96 c CA -0.240 56.143 56.329 0.089 0.000 1.828 96 c CB -1.513 41.039 42.510 0.070 0.000 2.442 96 c HN 1.061 nan 8.230 nan 0.000 0.549 97 G N 7.193 116.033 108.800 0.066 0.000 3.377 97 G HA2 0.026 3.987 3.960 0.001 0.000 0.230 97 G HA3 0.026 3.987 3.960 0.001 0.000 0.230 97 G C -2.496 172.423 174.900 0.031 0.000 1.240 97 G CA -0.532 44.593 45.100 0.041 0.000 0.860 97 G HN 0.703 nan 8.290 nan 0.000 0.585 98 P HA 0.237 nan 4.420 nan 0.000 0.262 98 P C -0.227 177.053 177.300 -0.034 0.000 1.182 98 P CA 0.142 63.229 63.100 -0.022 0.000 0.761 98 P CB 0.449 32.124 31.700 -0.042 0.000 0.795 99 c N 4.077 122.651 118.600 -0.044 0.000 3.288 99 c HA 0.507 5.078 4.570 0.001 0.000 0.318 99 c C -1.923 172.070 174.090 -0.163 0.000 1.356 99 c CA -0.983 55.297 56.329 -0.081 0.000 1.359 99 c CB 1.310 43.845 42.510 0.042 0.000 1.688 99 c HN 0.481 nan 8.230 nan 0.000 0.467 100 P HA 0.254 nan 4.420 nan 0.000 0.306 100 P C -1.053 176.143 177.300 -0.174 0.000 1.301 100 P CA -0.329 62.521 63.100 -0.417 0.000 0.744 100 P CB 0.320 31.439 31.700 -0.969 0.000 1.400 101 K N 1.061 121.398 120.400 -0.105 0.000 2.201 101 K HA 0.241 4.562 4.320 0.001 0.000 0.278 101 K C -0.369 176.325 176.600 0.156 0.000 1.027 101 K CA -0.341 55.964 56.287 0.030 0.000 0.909 101 K CB 0.104 32.623 32.500 0.030 0.000 1.062 101 K HN 0.293 nan 8.250 nan 0.000 0.465 102 N N 0.797 119.598 118.700 0.168 0.000 2.758 102 N HA -0.167 4.573 4.740 0.001 0.000 0.248 102 N C -1.767 173.941 175.510 0.329 0.000 1.076 102 N CA 0.838 54.006 53.050 0.198 0.000 0.696 102 N CB -1.220 37.360 38.487 0.154 0.000 0.979 102 N HN 0.519 nan 8.380 nan 0.000 0.550 103 W N 0.506 121.813 121.300 0.013 0.000 2.632 103 W HA 0.581 5.242 4.660 0.001 0.000 0.328 103 W C 0.607 177.156 176.519 0.050 0.000 1.044 103 W CA -0.732 56.623 57.345 0.016 0.000 1.225 103 W CB 0.727 30.194 29.460 0.012 0.000 1.396 103 W HN -0.034 nan 8.180 nan 0.000 0.499 104 I N 3.972 124.658 120.570 0.193 0.000 2.668 104 I HA -0.059 4.112 4.170 0.001 0.000 0.285 104 I C 0.319 176.615 176.117 0.299 0.000 1.168 104 I CA 0.448 61.874 61.300 0.210 0.000 1.424 104 I CB 0.136 38.254 38.000 0.197 0.000 1.377 104 I HN 0.215 nan 8.210 nan 0.000 0.560 105 c N 8.168 126.924 118.600 0.260 0.000 2.408 105 c HA 0.594 5.164 4.570 0.001 0.000 0.321 105 c C -0.886 173.391 174.090 0.311 0.000 1.245 105 c CA -0.461 56.020 56.329 0.252 0.000 1.523 105 c CB 0.604 43.216 42.510 0.170 0.000 2.178 105 c HN 0.720 nan 8.230 nan 0.000 0.488 106 Y N 4.818 125.235 120.300 0.195 0.000 2.358 106 Y HA 0.408 4.958 4.550 0.001 0.000 0.324 106 Y C 0.274 176.272 175.900 0.163 0.000 1.123 106 Y CA -0.572 57.632 58.100 0.173 0.000 1.067 106 Y CB 0.771 39.351 38.460 0.199 0.000 1.230 106 Y HN 0.874 nan 8.280 nan 0.000 0.429 107 K N 5.460 125.711 120.400 -0.248 0.000 3.077 107 K HA -0.305 4.016 4.320 0.001 0.000 0.264 107 K C -0.057 176.561 176.600 0.029 0.000 1.008 107 K CA 1.039 57.235 56.287 -0.151 0.000 0.740 107 K CB -1.197 31.204 32.500 -0.164 0.000 1.273 107 K HN 0.943 nan 8.250 nan 0.000 0.477 108 N N -1.452 117.272 118.700 0.039 0.000 2.753 108 N HA -0.182 4.559 4.740 0.001 0.000 0.251 108 N C -0.532 175.003 175.510 0.041 0.000 1.097 108 N CA 1.198 54.275 53.050 0.046 0.000 0.786 108 N CB -0.915 37.590 38.487 0.030 0.000 1.137 108 N HN 0.476 nan 8.380 nan 0.000 0.566 109 N N 0.066 118.804 118.700 0.063 0.000 2.466 109 N HA 0.441 5.181 4.740 0.001 0.000 0.294 109 N C -0.360 175.042 175.510 -0.179 0.000 1.129 109 N CA -0.054 52.938 53.050 -0.098 0.000 0.931 109 N CB 1.413 39.827 38.487 -0.121 0.000 1.193 109 N HN 0.101 nan 8.380 nan 0.000 0.500 110 c N 2.332 120.759 118.600 -0.289 0.000 2.322 110 c HA 0.517 5.088 4.570 0.001 0.000 0.324 110 c C -0.564 173.457 174.090 -0.115 0.000 1.249 110 c CA -0.948 55.381 56.329 0.000 0.000 1.453 110 c CB -1.485 41.181 42.510 0.260 0.000 2.145 110 c HN 0.569 nan 8.230 nan 0.000 0.466 111 Y N 1.310 121.686 120.300 0.127 0.000 2.528 111 Y HA 0.699 5.250 4.550 0.001 0.000 0.335 111 Y C 0.212 175.779 175.900 -0.556 0.000 1.093 111 Y CA -0.660 57.326 58.100 -0.190 0.000 1.134 111 Y CB 1.192 39.566 38.460 -0.144 0.000 1.253 111 Y HN 0.507 nan 8.280 nan 0.000 0.478 112 Q N 1.519 120.859 119.800 -0.766 0.000 2.296 112 Q HA 0.405 4.746 4.340 0.001 0.000 0.254 112 Q C -2.350 173.046 176.000 -1.008 0.000 0.936 112 Q CA -0.634 54.493 55.803 -1.128 0.000 0.834 112 Q CB 0.651 28.072 28.738 -2.195 0.000 1.340 112 Q HN 0.519 nan 8.270 nan 0.000 0.428 113 F N 4.335 123.797 119.950 -0.814 0.000 2.371 113 F HA 0.468 4.996 4.527 0.001 0.000 0.363 113 F C -0.328 175.033 175.800 -0.732 0.000 1.122 113 F CA -0.451 57.162 58.000 -0.646 0.000 1.129 113 F CB 0.533 39.249 39.000 -0.474 0.000 1.173 113 F HN 0.422 nan 8.300 nan 0.000 0.489 114 F N 3.236 122.950 119.950 -0.394 0.000 2.390 114 F HA 0.197 4.724 4.527 0.001 0.000 0.361 114 F C 1.494 177.180 175.800 -0.190 0.000 1.124 114 F CA -0.362 57.407 58.000 -0.386 0.000 1.149 114 F CB 0.523 39.052 39.000 -0.785 0.000 1.160 114 F HN 0.506 nan 8.300 nan 0.000 0.501 115 D N 1.844 122.288 120.400 0.073 0.000 2.221 115 D HA -0.148 4.493 4.640 0.001 0.000 0.204 115 D C 0.574 176.952 176.300 0.131 0.000 0.982 115 D CA 1.083 55.137 54.000 0.091 0.000 0.857 115 D CB 0.183 41.019 40.800 0.060 0.000 0.934 115 D HN 0.620 nan 8.370 nan 0.000 0.475 116 E N 0.608 120.913 120.200 0.175 0.000 2.384 116 E HA 0.052 4.403 4.350 0.001 0.000 0.266 116 E C -0.458 176.294 176.600 0.253 0.000 1.012 116 E CA 0.051 56.570 56.400 0.197 0.000 0.901 116 E CB 0.763 30.591 29.700 0.214 0.000 0.967 116 E HN -0.175 nan 8.360 nan 0.000 0.435 117 S N 3.729 119.551 115.700 0.203 0.000 2.404 117 S HA 0.200 4.671 4.470 0.001 0.000 0.309 117 S C -0.774 173.964 174.600 0.230 0.000 1.076 117 S CA -0.693 57.637 58.200 0.216 0.000 1.095 117 S CB -0.063 63.220 63.200 0.138 0.000 0.972 117 S HN 0.410 nan 8.310 nan 0.000 0.484 118 K N 2.649 123.233 120.400 0.306 0.000 2.439 118 K HA 0.485 4.806 4.320 0.001 0.000 0.260 118 K C -0.652 176.153 176.600 0.340 0.000 1.032 118 K CA -1.113 55.315 56.287 0.235 0.000 0.882 118 K CB 0.589 33.163 32.500 0.123 0.000 1.420 118 K HN 0.555 nan 8.250 nan 0.000 0.455 119 N N -0.980 117.854 118.700 0.223 0.000 2.408 119 N HA 0.023 4.764 4.740 0.001 0.000 0.260 119 N C 0.566 175.935 175.510 -0.234 0.000 1.242 119 N CA -0.650 52.533 53.050 0.223 0.000 0.959 119 N CB 0.441 39.033 38.487 0.176 0.000 1.201 119 N HN 0.807 nan 8.380 nan 0.000 0.511 120 W N 0.489 121.121 121.300 -1.112 0.000 2.298 120 W HA -0.284 4.376 4.660 0.001 0.000 0.328 120 W C 1.375 177.419 176.519 -0.791 0.000 1.259 120 W CA 1.742 58.148 57.345 -1.564 0.000 1.251 120 W CB -0.701 27.655 29.460 -1.840 0.000 1.161 120 W HN 0.619 nan 8.180 nan 0.000 0.466 121 Y N 0.652 120.901 120.300 -0.085 0.000 2.062 121 Y HA -0.340 4.211 4.550 0.002 0.000 0.276 121 Y C 2.431 178.148 175.900 -0.305 0.000 1.189 121 Y CA 2.317 60.342 58.100 -0.124 0.000 1.130 121 Y CB -1.478 36.996 38.460 0.025 0.000 0.959 121 Y HN 0.173 nan 8.280 nan 0.000 0.499 122 E N -0.481 119.654 120.200 -0.107 0.000 2.077 122 E HA -0.166 4.184 4.350 0.001 0.000 0.193 122 E C 2.371 178.725 176.600 -0.410 0.000 0.989 122 E CA 1.403 57.695 56.400 -0.180 0.000 0.800 122 E CB -0.289 29.358 29.700 -0.088 0.000 0.746 122 E HN 0.341 nan 8.360 nan 0.000 0.452 123 S N 0.899 116.224 115.700 -0.625 0.000 2.370 123 S HA -0.226 4.245 4.470 0.001 0.000 0.226 123 S C 1.905 176.015 174.600 -0.817 0.000 1.033 123 S CA 0.981 58.527 58.200 -1.090 0.000 1.011 123 S CB -0.209 62.424 63.200 -0.945 0.000 0.852 123 S HN 0.248 nan 8.310 nan 0.000 0.457 124 Q N 0.931 120.254 119.800 -0.795 0.000 2.014 124 Q HA -0.178 4.163 4.340 0.001 0.000 0.207 124 Q C 2.505 178.286 176.000 -0.366 0.000 0.993 124 Q CA 1.869 57.268 55.803 -0.672 0.000 0.850 124 Q CB -0.565 27.632 28.738 -0.901 0.000 0.916 124 Q HN 0.545 nan 8.270 nan 0.000 0.417 125 A N 0.194 122.833 122.820 -0.302 0.000 1.892 125 A HA -0.228 4.093 4.320 0.001 0.000 0.218 125 A C 2.327 179.814 177.584 -0.161 0.000 1.188 125 A CA 2.217 54.148 52.037 -0.177 0.000 0.631 125 A CB -1.039 17.881 19.000 -0.134 0.000 0.822 125 A HN 0.473 nan 8.150 nan 0.000 0.447 126 S N -1.163 114.395 115.700 -0.235 0.000 2.359 126 S HA -0.249 4.222 4.470 0.001 0.000 0.223 126 S C 2.023 176.561 174.600 -0.103 0.000 1.039 126 S CA 1.844 59.921 58.200 -0.205 0.000 1.042 126 S CB -0.866 62.133 63.200 -0.336 0.000 0.915 126 S HN 0.695 nan 8.310 nan 0.000 0.439 127 c N 1.452 120.012 118.600 -0.067 0.000 2.436 127 c HA 0.019 4.590 4.570 0.001 0.000 0.277 127 c C 2.716 176.844 174.090 0.063 0.000 1.241 127 c CA 0.863 57.248 56.329 0.092 0.000 1.721 127 c CB -1.201 41.376 42.510 0.111 0.000 2.043 127 c HN 0.596 nan 8.230 nan 0.000 0.472 128 M N 2.037 121.629 119.600 -0.012 0.000 2.113 128 M HA -0.187 4.293 4.480 0.001 0.000 0.255 128 M C 2.356 178.659 176.300 0.006 0.000 1.073 128 M CA 2.530 57.825 55.300 -0.010 0.000 1.091 128 M CB -1.247 31.325 32.600 -0.047 0.000 1.309 128 M HN 0.588 nan 8.290 nan 0.000 0.407 129 S N 0.436 116.132 115.700 -0.007 0.000 2.641 129 S HA -0.134 4.337 4.470 0.001 0.000 0.239 129 S C 0.751 175.368 174.600 0.028 0.000 0.972 129 S CA 0.726 58.928 58.200 0.002 0.000 0.954 129 S CB -0.781 62.411 63.200 -0.012 0.000 0.767 129 S HN 0.737 nan 8.310 nan 0.000 0.539 130 Q N -0.199 119.634 119.800 0.055 0.000 3.007 130 Q HA 0.372 4.713 4.340 0.001 0.000 0.321 130 Q C -0.348 175.675 176.000 0.039 0.000 0.784 130 Q CA -0.660 55.182 55.803 0.065 0.000 0.990 130 Q CB -0.891 27.939 28.738 0.154 0.000 1.493 130 Q HN 0.174 nan 8.270 nan 0.000 0.382 131 N N 0.660 119.367 118.700 0.012 0.000 2.701 131 N HA -0.250 4.491 4.740 0.001 0.000 0.252 131 N C -1.273 174.247 175.510 0.016 0.000 1.002 131 N CA 1.312 54.359 53.050 -0.005 0.000 0.758 131 N CB -0.618 37.843 38.487 -0.043 0.000 0.937 131 N HN 0.785 nan 8.380 nan 0.000 0.538 132 A N -1.481 121.386 122.820 0.078 0.000 2.569 132 A HA 0.811 5.132 4.320 0.001 0.000 0.290 132 A C -0.072 177.583 177.584 0.119 0.000 1.136 132 A CA -0.387 51.733 52.037 0.138 0.000 0.710 132 A CB 1.517 20.719 19.000 0.338 0.000 1.303 132 A HN 0.146 nan 8.150 nan 0.000 0.413 133 S N -0.825 114.946 115.700 0.118 0.000 2.718 133 S HA 0.554 5.025 4.470 0.001 0.000 0.292 133 S C 0.867 175.536 174.600 0.115 0.000 1.125 133 S CA -0.491 57.764 58.200 0.092 0.000 1.013 133 S CB 0.763 64.011 63.200 0.080 0.000 1.192 133 S HN 0.622 nan 8.310 nan 0.000 0.535 134 L N 0.551 121.838 121.223 0.106 0.000 1.913 134 L HA 0.469 4.810 4.340 0.001 0.000 0.215 134 L C -0.118 176.846 176.870 0.157 0.000 1.117 134 L CA 1.547 56.471 54.840 0.139 0.000 0.798 134 L CB -0.447 41.692 42.059 0.134 0.000 0.893 134 L HN 0.582 nan 8.230 nan 0.000 0.440 135 L N -0.364 120.971 121.223 0.187 0.000 2.614 135 L HA 0.374 4.714 4.340 0.001 0.000 0.264 135 L C -0.955 175.928 176.870 0.023 0.000 0.940 135 L CA -0.450 54.454 54.840 0.106 0.000 0.903 135 L CB 1.072 43.186 42.059 0.092 0.000 1.306 135 L HN 0.279 nan 8.230 nan 0.000 0.410 136 K N 4.568 124.827 120.400 -0.235 0.000 2.358 136 K HA 0.713 5.034 4.320 0.001 0.000 0.260 136 K C -1.623 174.612 176.600 -0.609 0.000 0.956 136 K CA -0.678 55.047 56.287 -0.938 0.000 0.834 136 K CB 1.775 33.805 32.500 -0.782 0.000 1.102 136 K HN 0.563 nan 8.250 nan 0.000 0.431 137 V N 6.894 126.388 119.914 -0.700 0.000 2.364 137 V HA 0.170 4.291 4.120 0.001 0.000 0.272 137 V C -0.137 175.991 176.094 0.056 0.000 1.036 137 V CA -0.286 61.977 62.300 -0.062 0.000 0.880 137 V CB 0.372 32.366 31.823 0.285 0.000 0.991 137 V HN 0.905 nan 8.190 nan 0.000 0.460 138 Y N 2.394 122.685 120.300 -0.015 0.000 2.448 138 Y HA 0.585 5.136 4.550 0.001 0.000 0.257 138 Y C 0.583 176.515 175.900 0.052 0.000 1.089 138 Y CA -0.158 57.958 58.100 0.026 0.000 1.245 138 Y CB 0.674 39.111 38.460 -0.039 0.000 1.282 138 Y HN 0.476 nan 8.280 nan 0.000 0.529 139 S N 0.805 116.127 115.700 -0.631 0.000 2.668 139 S HA 0.340 4.811 4.470 0.001 0.000 0.277 139 S C -0.074 174.345 174.600 -0.302 0.000 1.170 139 S CA -0.792 57.156 58.200 -0.421 0.000 0.994 139 S CB 1.389 64.294 63.200 -0.491 0.000 1.051 139 S HN 0.329 nan 8.310 nan 0.000 0.484 140 K N 2.472 122.672 120.400 -0.333 0.000 2.097 140 K HA -0.084 4.237 4.320 0.001 0.000 0.205 140 K C 1.229 177.736 176.600 -0.155 0.000 1.050 140 K CA 1.514 57.476 56.287 -0.542 0.000 0.938 140 K CB -0.007 32.044 32.500 -0.747 0.000 0.718 140 K HN 0.546 nan 8.250 nan 0.000 0.442 141 E N 1.097 121.237 120.200 -0.100 0.000 2.016 141 E HA -0.140 4.211 4.350 0.001 0.000 0.190 141 E C 1.566 178.215 176.600 0.082 0.000 0.985 141 E CA 1.418 57.821 56.400 0.005 0.000 0.802 141 E CB -0.184 29.516 29.700 0.000 0.000 0.762 141 E HN 0.167 nan 8.360 nan 0.000 0.448 142 D N 0.128 120.549 120.400 0.035 0.000 2.218 142 D HA -0.106 4.535 4.640 0.001 0.000 0.204 142 D C 0.310 176.740 176.300 0.217 0.000 0.976 142 D CA 0.944 55.009 54.000 0.108 0.000 0.853 142 D CB 0.110 40.942 40.800 0.053 0.000 0.939 142 D HN 0.161 nan 8.370 nan 0.000 0.481 143 Q N -0.121 119.736 119.800 0.093 0.000 2.490 143 Q HA 0.121 4.462 4.340 0.001 0.000 0.397 143 Q C -0.126 175.937 176.000 0.105 0.000 0.937 143 Q CA -0.196 55.661 55.803 0.091 0.000 1.108 143 Q CB 1.195 29.936 28.738 0.005 0.000 1.336 143 Q HN 0.044 nan 8.270 nan 0.000 0.410 144 D N 1.289 121.743 120.400 0.091 0.000 2.097 144 D HA -0.159 4.482 4.640 0.001 0.000 0.197 144 D C 1.781 177.973 176.300 -0.180 0.000 0.984 144 D CA 1.028 55.068 54.000 0.066 0.000 0.826 144 D CB 0.214 41.107 40.800 0.154 0.000 0.973 144 D HN 0.521 nan 8.370 nan 0.000 0.460 145 L N -0.976 119.890 121.223 -0.595 0.000 2.263 145 L HA -0.096 4.245 4.340 0.001 0.000 0.216 145 L C 1.832 178.452 176.870 -0.416 0.000 1.111 145 L CA 1.013 55.511 54.840 -0.569 0.000 0.773 145 L CB -0.670 40.886 42.059 -0.838 0.000 0.906 145 L HN 0.036 nan 8.230 nan 0.000 0.439 146 L N 1.065 122.015 121.223 -0.455 0.000 2.450 146 L HA -0.134 4.207 4.340 0.001 0.000 0.224 146 L C 2.289 178.964 176.870 -0.325 0.000 1.149 146 L CA 1.324 55.871 54.840 -0.487 0.000 0.816 146 L CB -0.509 41.072 42.059 -0.797 0.000 0.932 146 L HN 0.565 nan 8.230 nan 0.000 0.449 147 K N -1.150 119.089 120.400 -0.268 0.000 2.417 147 K HA 0.081 4.402 4.320 0.001 0.000 0.196 147 K C 1.095 177.630 176.600 -0.109 0.000 1.023 147 K CA -0.001 56.195 56.287 -0.151 0.000 1.122 147 K CB 0.383 32.870 32.500 -0.022 0.000 0.850 147 K HN 0.148 nan 8.250 nan 0.000 0.521 148 L N 1.000 122.136 121.223 -0.144 0.000 2.638 148 L HA 0.212 4.553 4.340 0.001 0.000 0.232 148 L C 0.485 177.262 176.870 -0.154 0.000 1.099 148 L CA 0.113 54.870 54.840 -0.138 0.000 0.883 148 L CB 0.194 42.161 42.059 -0.155 0.000 1.136 148 L HN -0.053 nan 8.230 nan 0.000 0.492 149 V N 2.351 122.175 119.914 -0.149 0.000 2.655 149 V HA 0.053 4.174 4.120 0.001 0.000 0.300 149 V C 0.750 176.792 176.094 -0.086 0.000 1.044 149 V CA -0.158 62.059 62.300 -0.138 0.000 1.095 149 V CB 0.813 32.625 31.823 -0.018 0.000 0.952 149 V HN 0.401 nan 8.190 nan 0.000 0.485 150 K N 3.310 123.653 120.400 -0.095 0.000 2.245 150 K HA 0.774 5.095 4.320 0.001 0.000 0.234 150 K C 0.085 176.632 176.600 -0.090 0.000 1.021 150 K CA -0.051 56.161 56.287 -0.124 0.000 0.898 150 K CB 1.604 34.023 32.500 -0.134 0.000 1.163 150 K HN 0.679 nan 8.250 nan 0.000 0.459 151 S N -1.249 114.242 115.700 -0.347 0.000 3.795 151 S HA -0.198 4.273 4.470 0.001 0.000 0.639 151 S C -1.351 172.692 174.600 -0.930 0.000 2.014 151 S CA 0.162 58.007 58.200 -0.592 0.000 2.183 151 S CB -0.913 62.123 63.200 -0.274 0.000 0.328 151 S HN 0.576 nan 8.310 nan 0.000 1.794 152 Y N 1.523 121.493 120.300 -0.550 0.000 2.429 152 Y HA 0.718 5.269 4.550 0.001 0.000 0.342 152 Y C 0.602 175.970 175.900 -0.887 0.000 1.004 152 Y CA -0.655 57.122 58.100 -0.538 0.000 1.075 152 Y CB 1.667 39.860 38.460 -0.444 0.000 1.214 152 Y HN 0.566 nan 8.280 nan 0.000 0.455 153 H N 0.457 119.590 119.070 0.105 0.000 2.865 153 H HA 0.122 4.679 4.556 0.001 0.000 0.362 153 H C -1.273 174.185 175.328 0.216 0.000 1.114 153 H CA -1.655 54.462 56.048 0.116 0.000 1.208 153 H CB 1.270 31.130 29.762 0.163 0.000 1.727 153 H HN 0.778 nan 8.280 nan 0.000 0.534 154 W N 2.915 124.441 121.300 0.378 0.000 2.231 154 W HA 0.120 4.780 4.660 0.001 0.000 0.341 154 W C 0.516 177.260 176.519 0.373 0.000 1.298 154 W CA 0.052 57.620 57.345 0.372 0.000 1.266 154 W CB 0.453 30.107 29.460 0.323 0.000 1.172 154 W HN 0.329 nan 8.180 nan 0.000 0.568 155 M N 1.876 121.919 119.600 0.738 0.000 2.821 155 M HA 0.427 4.908 4.480 0.001 0.000 0.304 155 M C 0.982 177.692 176.300 0.682 0.000 1.233 155 M CA -0.799 54.870 55.300 0.615 0.000 0.851 155 M CB 1.381 34.364 32.600 0.638 0.000 1.723 155 M HN 0.534 nan 8.290 nan 0.000 0.493 156 G N 1.157 110.376 108.800 0.699 0.000 3.709 156 G HA2 0.422 4.383 3.960 0.001 0.000 0.272 156 G HA3 0.422 4.383 3.960 0.001 0.000 0.272 156 G C -0.773 174.606 174.900 0.799 0.000 1.259 156 G CA -0.017 45.504 45.100 0.701 0.000 1.512 156 G HN 0.264 nan 8.290 nan 0.000 0.625 157 L N 1.556 123.125 121.223 0.578 0.000 2.289 157 L HA 0.660 5.001 4.340 0.001 0.000 0.285 157 L C -0.035 176.983 176.870 0.246 0.000 1.049 157 L CA -1.026 53.916 54.840 0.170 0.000 0.804 157 L CB 2.005 44.002 42.059 -0.103 0.000 1.195 157 L HN 0.087 nan 8.230 nan 0.000 0.428 158 V N 1.565 121.606 119.914 0.212 0.000 2.569 158 V HA 0.609 4.730 4.120 0.001 0.000 0.301 158 V C -0.653 175.470 176.094 0.047 0.000 1.044 158 V CA -0.635 61.706 62.300 0.069 0.000 0.874 158 V CB 1.133 32.990 31.823 0.057 0.000 1.002 158 V HN 0.979 nan 8.190 nan 0.000 0.424 159 H N 3.835 122.652 119.070 -0.420 0.000 2.595 159 H HA 0.877 5.434 4.556 0.001 0.000 0.346 159 H C -1.094 173.916 175.328 -0.531 0.000 1.181 159 H CA -1.421 54.151 56.048 -0.793 0.000 1.242 159 H CB 2.176 30.620 29.762 -2.195 0.000 1.652 159 H HN 0.582 nan 8.280 nan 0.000 0.548 160 I N 2.454 122.652 120.570 -0.620 0.000 2.412 160 I HA 0.201 4.372 4.170 0.001 0.000 0.279 160 I C -2.297 173.422 176.117 -0.663 0.000 1.063 160 I CA -2.640 58.347 61.300 -0.522 0.000 1.193 160 I CB 1.219 39.053 38.000 -0.277 0.000 1.370 160 I HN 0.557 nan 8.210 nan 0.000 0.479 161 P HA 0.047 nan 4.420 nan 0.000 0.237 161 P C 0.273 177.388 177.300 -0.308 0.000 1.701 161 P CA 0.304 63.020 63.100 -0.641 0.000 0.955 161 P CB -0.250 31.087 31.700 -0.605 0.000 1.937 162 T N -4.721 109.682 114.554 -0.252 0.000 3.123 162 T HA 0.111 4.462 4.350 0.001 0.000 0.259 162 T C 1.140 175.771 174.700 -0.115 0.000 0.871 162 T CA -0.072 61.937 62.100 -0.153 0.000 0.857 162 T CB -0.253 68.532 68.868 -0.139 0.000 1.267 162 T HN 0.060 nan 8.240 nan 0.000 0.556 163 N N 0.776 119.396 118.700 -0.134 0.000 2.159 163 N HA 0.233 4.974 4.740 0.001 0.000 0.217 163 N C 1.592 177.056 175.510 -0.075 0.000 1.223 163 N CA 0.839 53.838 53.050 -0.085 0.000 0.896 163 N CB 0.695 39.136 38.487 -0.077 0.000 1.064 163 N HN 0.601 nan 8.380 nan 0.000 0.518 164 G N 0.959 109.691 108.800 -0.113 0.000 2.200 164 G HA2 -0.333 3.628 3.960 0.001 0.000 0.268 164 G HA3 -0.333 3.628 3.960 0.001 0.000 0.268 164 G C 0.285 175.143 174.900 -0.070 0.000 0.986 164 G CA 1.208 46.272 45.100 -0.060 0.000 0.677 164 G HN 0.582 nan 8.290 nan 0.000 0.532 165 S N -1.312 114.310 115.700 -0.129 0.000 2.652 165 S HA 0.743 5.214 4.470 0.001 0.000 0.270 165 S C -0.307 174.137 174.600 -0.259 0.000 1.243 165 S CA -0.489 57.670 58.200 -0.069 0.000 0.999 165 S CB 1.467 64.650 63.200 -0.027 0.000 0.973 165 S HN 0.490 nan 8.310 nan 0.000 0.544 166 W N 0.226 121.510 121.300 -0.025 0.000 2.864 166 W HA 0.608 5.269 4.660 0.001 0.000 0.343 166 W C -0.353 176.073 176.519 -0.154 0.000 1.109 166 W CA -0.578 56.716 57.345 -0.085 0.000 1.192 166 W CB 1.658 31.012 29.460 -0.177 0.000 1.426 166 W HN 0.924 nan 8.180 nan 0.000 0.529 167 Q N 0.080 119.894 119.800 0.023 0.000 2.462 167 Q HA 0.607 4.948 4.340 0.001 0.000 0.285 167 Q C -1.360 174.597 176.000 -0.072 0.000 1.035 167 Q CA -1.041 54.737 55.803 -0.041 0.000 0.799 167 Q CB 1.912 30.684 28.738 0.055 0.000 1.452 167 Q HN 0.526 nan 8.270 nan 0.000 0.404 168 W N 0.883 122.310 121.300 0.211 0.000 2.166 168 W HA 0.330 4.991 4.660 0.001 0.000 0.364 168 W C 1.325 177.964 176.519 0.201 0.000 1.344 168 W CA -0.364 57.114 57.345 0.221 0.000 1.471 168 W CB 0.495 30.070 29.460 0.192 0.000 1.220 168 W HN 0.800 nan 8.180 nan 0.000 0.666 169 E N 0.505 121.005 120.200 0.501 0.000 2.070 169 E HA -0.283 4.067 4.350 0.001 0.000 0.197 169 E C 1.374 178.124 176.600 0.250 0.000 1.004 169 E CA 1.808 58.411 56.400 0.338 0.000 0.805 169 E CB -0.288 29.580 29.700 0.279 0.000 0.744 169 E HN 0.522 nan 8.360 nan 0.000 0.451 170 D N -0.714 119.834 120.400 0.246 0.000 2.379 170 D HA -0.037 4.604 4.640 0.001 0.000 0.243 170 D C 1.177 177.575 176.300 0.163 0.000 1.088 170 D CA 0.900 55.000 54.000 0.167 0.000 0.925 170 D CB -0.123 40.750 40.800 0.122 0.000 0.888 170 D HN 0.307 nan 8.370 nan 0.000 0.529 171 G N -0.279 108.636 108.800 0.193 0.000 2.267 171 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 171 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 171 G C 0.520 175.524 174.900 0.173 0.000 0.998 171 G CA 0.495 45.688 45.100 0.155 0.000 0.620 171 G HN 0.939 nan 8.290 nan 0.000 0.529 172 S N 0.305 116.144 115.700 0.232 0.000 2.585 172 S HA 0.656 5.127 4.470 0.001 0.000 0.273 172 S C 0.626 175.411 174.600 0.307 0.000 1.339 172 S CA -0.483 57.871 58.200 0.256 0.000 1.028 172 S CB 1.834 65.199 63.200 0.274 0.000 0.906 172 S HN 0.581 nan 8.310 nan 0.000 0.528 173 I N 1.209 121.920 120.570 0.235 0.000 2.764 173 I HA 0.187 4.358 4.170 0.001 0.000 0.294 173 I C 0.001 176.266 176.117 0.247 0.000 1.045 173 I CA -0.880 60.527 61.300 0.179 0.000 1.340 173 I CB 1.100 39.177 38.000 0.129 0.000 1.436 173 I HN 0.644 nan 8.210 nan 0.000 0.567 174 L N 5.794 127.092 121.223 0.125 0.000 2.363 174 L HA 0.183 4.524 4.340 0.001 0.000 0.286 174 L C 0.135 177.135 176.870 0.217 0.000 1.106 174 L CA 0.414 55.361 54.840 0.179 0.000 0.859 174 L CB 0.009 42.057 42.059 -0.018 0.000 1.223 174 L HN 0.479 nan 8.230 nan 0.000 0.446 175 S N 6.830 122.696 115.700 0.277 0.000 2.558 175 S HA 0.151 4.622 4.470 0.001 0.000 0.287 175 S C -2.084 172.608 174.600 0.154 0.000 1.321 175 S CA -0.558 57.758 58.200 0.193 0.000 1.048 175 S CB -0.124 63.191 63.200 0.193 0.000 0.844 175 S HN 0.620 nan 8.310 nan 0.000 0.512 176 P HA 0.201 nan 4.420 nan 0.000 0.274 176 P C -0.459 176.881 177.300 0.066 0.000 1.256 176 P CA -0.379 62.771 63.100 0.083 0.000 0.795 176 P CB 0.259 31.998 31.700 0.065 0.000 1.038 177 N N -0.978 117.749 118.700 0.045 0.000 2.747 177 N HA -0.152 4.589 4.740 0.001 0.000 0.249 177 N C 0.452 175.961 175.510 -0.001 0.000 1.107 177 N CA 0.635 53.695 53.050 0.018 0.000 0.707 177 N CB -1.707 36.784 38.487 0.008 0.000 1.054 177 N HN 0.457 nan 8.380 nan 0.000 0.555 178 L N -1.772 119.474 121.223 0.039 0.000 2.694 178 L HA 0.299 4.640 4.340 0.001 0.000 0.228 178 L C 0.057 177.001 176.870 0.122 0.000 1.048 178 L CA 0.260 55.122 54.840 0.036 0.000 0.887 178 L CB 0.377 42.517 42.059 0.134 0.000 1.265 178 L HN -0.036 nan 8.230 nan 0.000 0.492 179 L N -0.272 121.035 121.223 0.140 0.000 2.410 179 L HA 0.403 4.744 4.340 0.001 0.000 0.270 179 L C -0.443 176.452 176.870 0.041 0.000 0.983 179 L CA 0.070 55.002 54.840 0.154 0.000 0.822 179 L CB 2.022 44.182 42.059 0.168 0.000 1.285 179 L HN -0.216 nan 8.230 nan 0.000 0.409 180 T N 5.252 119.814 114.554 0.014 0.000 2.875 180 T HA 0.409 4.760 4.350 0.001 0.000 0.307 180 T C 0.291 174.903 174.700 -0.145 0.000 1.013 180 T CA -0.297 61.771 62.100 -0.054 0.000 0.970 180 T CB -0.318 68.518 68.868 -0.053 0.000 0.986 180 T HN 0.153 nan 8.240 nan 0.000 0.536 181 I N 4.833 125.306 120.570 -0.162 0.000 2.517 181 I HA 0.135 4.306 4.170 0.001 0.000 0.285 181 I C 0.419 176.404 176.117 -0.220 0.000 1.106 181 I CA -0.574 60.574 61.300 -0.254 0.000 1.402 181 I CB 0.150 37.970 38.000 -0.300 0.000 1.399 181 I HN 0.408 nan 8.210 nan 0.000 0.535 182 I N 6.723 127.111 120.570 -0.303 0.000 2.301 182 I HA 0.133 4.303 4.170 0.001 0.000 0.292 182 I C 1.121 177.161 176.117 -0.129 0.000 1.046 182 I CA -0.278 60.874 61.300 -0.247 0.000 1.282 182 I CB 0.559 38.298 38.000 -0.435 0.000 1.409 182 I HN 0.518 nan 8.210 nan 0.000 0.484 183 E N 4.788 124.954 120.200 -0.056 0.000 2.382 183 E HA 0.078 4.429 4.350 0.001 0.000 0.190 183 E C 0.307 176.922 176.600 0.025 0.000 1.125 183 E CA 0.114 56.517 56.400 0.005 0.000 0.929 183 E CB 0.037 29.753 29.700 0.028 0.000 1.053 183 E HN 0.387 nan 8.360 nan 0.000 0.475 184 M N 0.906 120.520 119.600 0.023 0.000 2.185 184 M HA 0.169 4.650 4.480 0.001 0.000 0.357 184 M C 0.066 176.390 176.300 0.040 0.000 1.260 184 M CA 0.511 55.828 55.300 0.029 0.000 1.124 184 M CB 1.005 33.619 32.600 0.022 0.000 1.600 184 M HN 0.141 nan 8.290 nan 0.000 0.467 185 Q N 1.867 121.695 119.800 0.046 0.000 3.274 185 Q HA 0.414 4.755 4.340 0.001 0.000 0.240 185 Q C 0.147 176.179 176.000 0.053 0.000 1.075 185 Q CA -0.666 55.172 55.803 0.059 0.000 0.702 185 Q CB 1.296 30.080 28.738 0.076 0.000 3.188 185 Q HN 0.624 nan 8.270 nan 0.000 0.369 186 K N -2.165 118.273 120.400 0.063 0.000 3.436 186 K HA -0.103 4.218 4.320 0.001 0.000 0.294 186 K C 0.044 176.686 176.600 0.070 0.000 0.831 186 K CA 1.116 57.437 56.287 0.057 0.000 1.287 186 K CB -1.798 30.727 32.500 0.042 0.000 1.233 186 K HN 0.808 nan 8.250 nan 0.000 0.540 187 G N 0.738 109.582 108.800 0.075 0.000 2.569 187 G HA2 0.314 4.275 3.960 0.001 0.000 0.249 187 G HA3 0.314 4.275 3.960 0.001 0.000 0.249 187 G C 0.007 174.961 174.900 0.091 0.000 1.216 187 G CA 0.222 45.374 45.100 0.086 0.000 0.845 187 G HN 0.112 nan 8.290 nan 0.000 0.568 188 D N -1.254 119.189 120.400 0.070 0.000 2.599 188 D HA 0.248 4.889 4.640 0.001 0.000 0.249 188 D C -0.359 175.942 176.300 0.001 0.000 1.313 188 D CA -0.075 53.951 54.000 0.044 0.000 0.815 188 D CB 0.520 41.374 40.800 0.090 0.000 1.077 188 D HN 0.309 nan 8.370 nan 0.000 0.492 189 c N 0.502 119.133 118.600 0.051 0.000 2.889 189 c HA 0.939 5.510 4.570 0.001 0.000 0.307 189 c C -0.361 173.842 174.090 0.189 0.000 1.251 189 c CA -0.773 55.539 56.329 -0.028 0.000 1.593 189 c CB 1.468 43.745 42.510 -0.389 0.000 2.104 189 c HN 0.294 nan 8.230 nan 0.000 0.476 190 A N 1.581 124.513 122.820 0.186 0.000 2.365 190 A HA 0.874 5.195 4.320 0.001 0.000 0.318 190 A C -1.393 176.392 177.584 0.334 0.000 1.091 190 A CA -0.362 51.720 52.037 0.075 0.000 0.763 190 A CB 0.683 19.495 19.000 -0.313 0.000 1.248 190 A HN 0.829 nan 8.150 nan 0.000 0.442 191 L N 2.101 123.426 121.223 0.171 0.000 2.296 191 L HA 0.340 4.681 4.340 0.001 0.000 0.286 191 L C -0.608 176.398 176.870 0.227 0.000 1.023 191 L CA -0.732 54.194 54.840 0.143 0.000 0.812 191 L CB 1.396 43.388 42.059 -0.113 0.000 1.223 191 L HN 0.812 nan 8.230 nan 0.000 0.421 192 Y N 3.697 124.132 120.300 0.225 0.000 2.425 192 Y HA 0.474 5.025 4.550 0.001 0.000 0.331 192 Y C -0.010 176.016 175.900 0.210 0.000 1.157 192 Y CA -0.353 57.865 58.100 0.197 0.000 1.372 192 Y CB 0.832 39.397 38.460 0.174 0.000 1.253 192 Y HN 0.610 nan 8.280 nan 0.000 0.536 193 A N 4.122 126.346 122.820 -0.994 0.000 2.515 193 A HA 0.534 4.855 4.320 0.001 0.000 0.296 193 A C -0.678 176.345 177.584 -0.935 0.000 1.094 193 A CA -0.763 50.910 52.037 -0.607 0.000 0.718 193 A CB 1.230 20.319 19.000 0.148 0.000 1.307 193 A HN 0.703 nan 8.150 nan 0.000 0.408 194 S N 0.529 115.955 115.700 -0.456 0.000 2.575 194 S HA 0.331 4.801 4.470 0.001 0.000 0.295 194 S C 0.755 175.237 174.600 -0.197 0.000 1.267 194 S CA 1.488 59.528 58.200 -0.267 0.000 1.074 194 S CB -0.320 62.788 63.200 -0.154 0.000 0.829 194 S HN 2.011 nan 8.310 nan 0.000 0.497 195 S N 3.398 119.004 115.700 -0.156 0.000 4.107 195 S HA -0.161 4.309 4.470 0.001 0.000 0.368 195 S C -0.104 174.572 174.600 0.126 0.000 0.980 195 S CA 0.300 58.497 58.200 -0.006 0.000 1.056 195 S CB -2.103 61.122 63.200 0.042 0.000 0.830 195 S HN 1.055 nan 8.310 nan 0.000 0.502 196 F N -1.157 118.880 119.950 0.146 0.000 2.866 196 F HA -0.228 4.301 4.527 0.002 0.000 0.254 196 F C 0.548 176.364 175.800 0.027 0.000 1.009 196 F CA 1.522 59.642 58.000 0.200 0.000 0.907 196 F CB -1.149 37.931 39.000 0.134 0.000 0.859 196 F HN 0.377 nan 8.300 nan 0.000 0.842 197 K N 0.091 120.441 120.400 -0.083 0.000 2.395 197 K HA 0.851 5.172 4.320 0.001 0.000 0.247 197 K C 0.281 176.757 176.600 -0.208 0.000 0.973 197 K CA -0.684 55.495 56.287 -0.181 0.000 0.828 197 K CB 2.422 34.755 32.500 -0.277 0.000 1.272 197 K HN 0.213 nan 8.250 nan 0.000 0.439 198 G N 1.757 110.413 108.800 -0.240 0.000 2.760 198 G HA2 0.401 4.362 3.960 0.001 0.000 0.285 198 G HA3 0.401 4.362 3.960 0.001 0.000 0.285 198 G C -1.655 173.085 174.900 -0.266 0.000 1.496 198 G CA -0.340 44.660 45.100 -0.166 0.000 1.026 198 G HN 0.344 nan 8.290 nan 0.000 0.536 199 Y N 2.058 122.274 120.300 -0.140 0.000 2.327 199 Y HA 0.416 4.967 4.550 0.002 0.000 0.336 199 Y C 1.099 176.903 175.900 -0.160 0.000 1.035 199 Y CA -0.565 57.442 58.100 -0.155 0.000 1.165 199 Y CB 1.349 39.699 38.460 -0.183 0.000 1.181 199 Y HN 0.329 nan 8.280 nan 0.000 0.494 200 I N 3.598 124.157 120.570 -0.020 0.000 2.529 200 I HA 0.178 4.349 4.170 0.001 0.000 0.284 200 I C 0.146 176.298 176.117 0.058 0.000 1.082 200 I CA 0.260 61.556 61.300 -0.007 0.000 1.406 200 I CB 0.875 38.890 38.000 0.024 0.000 1.405 200 I HN 0.685 nan 8.210 nan 0.000 0.548 201 E N 4.522 124.793 120.200 0.118 0.000 2.458 201 E HA 0.213 4.563 4.350 0.001 0.000 0.278 201 E C -0.946 175.775 176.600 0.202 0.000 1.004 201 E CA -0.936 55.534 56.400 0.118 0.000 0.823 201 E CB 1.696 31.417 29.700 0.034 0.000 1.396 201 E HN 0.494 nan 8.360 nan 0.000 0.463 202 N N 0.875 119.681 118.700 0.176 0.000 2.468 202 N HA -0.016 4.725 4.740 0.001 0.000 0.265 202 N C 0.573 176.242 175.510 0.264 0.000 1.199 202 N CA 0.122 53.274 53.050 0.171 0.000 0.928 202 N CB 0.519 39.087 38.487 0.134 0.000 1.059 202 N HN 0.477 nan 8.380 nan 0.000 0.467 203 c N 1.473 120.122 118.600 0.081 0.000 2.422 203 c HA -0.083 4.488 4.570 0.001 0.000 0.286 203 c C 2.256 176.314 174.090 -0.054 0.000 1.412 203 c CA 1.034 57.241 56.329 -0.203 0.000 1.786 203 c CB -1.590 40.608 42.510 -0.519 0.000 1.835 203 c HN 0.820 nan 8.230 nan 0.000 0.533 204 S N -1.220 114.583 115.700 0.172 0.000 2.556 204 S HA 0.026 4.496 4.470 0.001 0.000 0.216 204 S C 0.388 175.137 174.600 0.248 0.000 0.970 204 S CA 0.027 58.365 58.200 0.230 0.000 0.912 204 S CB -0.492 62.840 63.200 0.219 0.000 0.790 204 S HN 0.511 nan 8.310 nan 0.000 0.504 205 T N 5.276 120.024 114.554 0.323 0.000 2.761 205 T HA 0.354 4.705 4.350 0.001 0.000 0.296 205 T C -2.688 172.232 174.700 0.366 0.000 0.934 205 T CA -1.053 61.212 62.100 0.276 0.000 1.091 205 T CB 0.837 69.822 68.868 0.195 0.000 0.896 205 T HN 0.163 nan 8.240 nan 0.000 0.515 206 P HA 0.180 nan 4.420 nan 0.000 0.266 206 P C -0.137 177.281 177.300 0.196 0.000 1.195 206 P CA -0.055 63.203 63.100 0.263 0.000 0.768 206 P CB 0.480 32.279 31.700 0.166 0.000 0.838 207 N N -0.395 118.457 118.700 0.253 0.000 2.935 207 N HA 0.158 4.899 4.740 0.001 0.000 0.248 207 N C -1.015 174.615 175.510 0.200 0.000 1.276 207 N CA -0.343 52.709 53.050 0.002 0.000 0.906 207 N CB 1.455 39.584 38.487 -0.596 0.000 1.564 207 N HN 0.331 nan 8.380 nan 0.000 0.500 208 T N -0.624 114.010 114.554 0.134 0.000 2.856 208 T HA 0.517 4.867 4.350 0.001 0.000 0.306 208 T C -0.123 174.836 174.700 0.431 0.000 1.062 208 T CA 0.198 62.469 62.100 0.284 0.000 1.083 208 T CB 0.239 69.247 68.868 0.234 0.000 0.984 208 T HN 0.451 nan 8.240 nan 0.000 0.542 209 Y N -1.165 119.349 120.300 0.356 0.000 2.655 209 Y HA 0.784 5.335 4.550 0.001 0.000 0.336 209 Y C -1.353 174.652 175.900 0.175 0.000 1.154 209 Y CA -1.933 56.371 58.100 0.340 0.000 1.055 209 Y CB 1.272 39.961 38.460 0.381 0.000 1.295 209 Y HN 0.635 nan 8.280 nan 0.000 0.465 210 I N 2.129 122.769 120.570 0.117 0.000 2.406 210 I HA 0.481 4.652 4.170 0.001 0.000 0.290 210 I C -1.003 175.118 176.117 0.007 0.000 0.999 210 I CA -0.694 60.442 61.300 -0.273 0.000 1.124 210 I CB 1.622 39.283 38.000 -0.565 0.000 1.289 210 I HN 0.652 nan 8.210 nan 0.000 0.441 211 c N 6.508 125.073 118.600 -0.058 0.000 2.376 211 c HA 0.687 5.258 4.570 0.001 0.000 0.335 211 c C 0.115 174.181 174.090 -0.040 0.000 1.229 211 c CA -0.536 55.848 56.329 0.091 0.000 1.867 211 c CB 1.270 43.965 42.510 0.309 0.000 2.319 211 c HN 0.762 nan 8.230 nan 0.000 0.515 212 M N 2.636 122.297 119.600 0.101 0.000 2.591 212 M HA 0.488 4.969 4.480 0.001 0.000 0.306 212 M C -1.366 175.032 176.300 0.164 0.000 1.190 212 M CA -0.154 55.179 55.300 0.055 0.000 0.889 212 M CB 2.005 34.593 32.600 -0.021 0.000 1.728 212 M HN 0.828 nan 8.290 nan 0.000 0.458 213 Q N 3.562 123.428 119.800 0.110 0.000 2.371 213 Q HA 0.340 4.681 4.340 0.001 0.000 0.244 213 Q C -1.932 174.049 176.000 -0.031 0.000 0.882 213 Q CA -0.531 55.309 55.803 0.063 0.000 0.866 213 Q CB 1.942 30.726 28.738 0.078 0.000 1.399 213 Q HN 0.855 nan 8.270 nan 0.000 0.432 214 R N 3.017 123.483 120.500 -0.056 0.000 2.387 214 R HA 0.630 4.971 4.340 0.001 0.000 0.314 214 R C -0.901 175.366 176.300 -0.054 0.000 0.958 214 R CA 0.631 56.695 56.100 -0.060 0.000 0.846 214 R CB 1.321 31.584 30.300 -0.062 0.000 1.147 214 R HN 0.820 nan 8.270 nan 0.000 0.447 215 T N 0.000 114.526 114.554 -0.046 0.000 3.816 215 T HA 0.000 4.351 4.350 0.001 0.000 0.228 215 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 215 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 215 T HN 0.000 nan 8.240 nan 0.000 0.658