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 2ikk_1_A DATA FIRST_RESID 83 DATA SEQUENCE GTENLYFQXX XXXXXXXXHH VLSHDIIPAS KPIAEKLQIQ PESPVVELKR DATA SEQUENCE ILYNDDQPLT FEVTHYPLDL FPGIDTFIAD GVSXHDILKQ QYKVVPTHNT DATA SEQUENCE KLLNVVYAQQ EESKYLDCDI GDALFEIDKT AFTSNDQPIY CSLFLXHTNR DATA SEQUENCE VTFTIN 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 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 4.032 3.960 0.121 0.000 0.244 83 G C 0.000 174.877 174.900 -0.039 0.000 0.946 83 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 84 T N -0.947 113.565 114.554 -0.069 0.000 3.095 84 T HA 0.493 4.915 4.350 0.121 0.000 0.131 84 T C -0.869 173.778 174.700 -0.089 0.000 0.848 84 T CA 0.971 63.033 62.100 -0.065 0.000 0.773 84 T CB 0.248 69.086 68.868 -0.049 0.000 1.791 84 T HN 0.381 nan 8.240 nan 0.000 0.311 85 E N 1.732 121.855 120.200 -0.128 0.000 2.207 85 E HA 0.575 4.997 4.350 0.121 0.000 0.270 85 E C -1.082 175.341 176.600 -0.294 0.000 0.927 85 E CA -0.757 55.541 56.400 -0.170 0.000 0.799 85 E CB 1.210 30.825 29.700 -0.141 0.000 1.172 85 E HN 0.354 nan 8.360 nan 0.000 0.404 86 N N 2.605 121.086 118.700 -0.364 0.000 2.621 86 N HA 0.187 4.999 4.740 0.121 0.000 0.237 86 N C -1.357 173.582 175.510 -0.951 0.000 0.997 86 N CA -0.341 52.367 53.050 -0.571 0.000 0.918 86 N CB 0.598 38.819 38.487 -0.443 0.000 1.122 86 N HN 0.357 nan 8.380 nan 0.000 0.510 87 L N 4.378 125.099 121.223 -0.836 0.000 2.278 87 L HA 0.286 4.699 4.340 0.121 0.000 0.287 87 L C -0.429 176.005 176.870 -0.726 0.000 1.072 87 L CA -0.414 53.961 54.840 -0.774 0.000 0.819 87 L CB -0.266 41.431 42.059 -0.603 0.000 1.176 87 L HN 0.371 nan 8.230 nan 0.000 0.435 88 Y N 3.889 124.065 120.300 -0.206 0.000 2.365 88 Y HA 0.278 4.910 4.550 0.137 0.000 0.340 88 Y C 0.393 176.245 175.900 -0.081 0.000 1.016 88 Y CA -0.226 57.803 58.100 -0.119 0.000 1.196 88 Y CB 0.387 38.815 38.460 -0.053 0.000 1.167 88 Y HN 0.337 nan 8.280 nan 0.000 0.509 89 F N 2.385 122.417 119.950 0.138 0.000 2.378 89 F HA 0.309 4.912 4.527 0.128 0.000 0.325 89 F C 0.332 176.164 175.800 0.053 0.000 1.097 89 F CA -0.643 57.388 58.000 0.051 0.000 1.079 89 F CB 0.923 39.905 39.000 -0.030 0.000 1.240 89 F HN 0.609 nan 8.300 nan 0.000 0.519 102 H N 3.169 122.420 119.070 0.302 0.000 2.469 102 H HA 0.468 5.094 4.556 0.116 0.000 0.342 102 H C -1.185 174.213 175.328 0.116 0.000 1.115 102 H CA -0.507 55.659 56.048 0.196 0.000 1.204 102 H CB 1.225 31.148 29.762 0.268 0.000 1.492 102 H HN 0.240 nan 8.280 nan 0.000 0.499 103 V N 7.484 127.199 119.914 -0.330 0.000 2.385 103 V HA 0.024 4.217 4.120 0.121 0.000 0.269 103 V C 0.690 176.451 176.094 -0.555 0.000 1.043 103 V CA -0.259 61.850 62.300 -0.319 0.000 0.906 103 V CB 0.691 32.442 31.823 -0.120 0.000 0.995 103 V HN 0.733 nan 8.190 nan 0.000 0.467 104 L N 4.045 125.028 121.223 -0.401 0.000 2.084 104 L HA 0.154 4.566 4.340 0.121 0.000 0.202 104 L C 1.055 177.827 176.870 -0.163 0.000 1.074 104 L CA 1.390 56.025 54.840 -0.341 0.000 0.757 104 L CB -0.206 41.639 42.059 -0.356 0.000 0.918 104 L HN 0.907 nan 8.230 nan 0.000 0.444 105 S N -1.634 114.007 115.700 -0.098 0.000 2.587 105 S HA 0.536 5.078 4.470 0.121 0.000 0.269 105 S C -1.271 173.336 174.600 0.012 0.000 1.154 105 S CA -0.904 57.257 58.200 -0.065 0.000 0.824 105 S CB 1.591 64.761 63.200 -0.049 0.000 1.118 105 S HN 0.389 nan 8.310 nan 0.000 0.462 106 H N -0.247 118.796 119.070 -0.045 0.000 2.947 106 H HA 0.748 5.375 4.556 0.119 0.000 0.354 106 H C -2.238 173.079 175.328 -0.019 0.000 1.085 106 H CA -0.440 55.584 56.048 -0.040 0.000 1.253 106 H CB 1.648 31.384 29.762 -0.044 0.000 1.757 106 H HN 0.670 nan 8.280 nan 0.000 0.523 107 D N 2.726 123.147 120.400 0.034 0.000 2.732 107 D HA 0.398 5.110 4.640 0.121 0.000 0.229 107 D C -0.346 175.995 176.300 0.068 0.000 1.152 107 D CA -0.550 53.456 54.000 0.010 0.000 0.854 107 D CB 2.792 43.593 40.800 0.002 0.000 1.590 107 D HN 0.485 nan 8.370 nan 0.000 0.468 108 I N 3.489 124.097 120.570 0.063 0.000 2.325 108 I HA 0.394 4.637 4.170 0.121 0.000 0.291 108 I C -0.153 175.999 176.117 0.059 0.000 1.019 108 I CA -0.361 60.981 61.300 0.071 0.000 1.302 108 I CB 0.324 38.362 38.000 0.065 0.000 1.401 108 I HN 0.272 nan 8.210 nan 0.000 0.485 109 I N 4.862 125.476 120.570 0.073 0.000 3.074 109 I HA 0.692 4.934 4.170 0.121 0.000 0.310 109 I C -2.844 173.308 176.117 0.059 0.000 1.153 109 I CA -2.849 58.490 61.300 0.064 0.000 0.993 109 I CB 2.195 40.241 38.000 0.078 0.000 1.237 109 I HN 0.154 nan 8.210 nan 0.000 0.443 110 P HA 0.191 nan 4.420 nan 0.000 0.271 110 P C -0.519 176.790 177.300 0.016 0.000 1.216 110 P CA -0.110 63.005 63.100 0.026 0.000 0.771 110 P CB 0.788 32.498 31.700 0.016 0.000 0.864 111 A N 3.285 126.105 122.820 0.001 0.000 2.524 111 A HA 0.336 4.728 4.320 0.121 0.000 0.250 111 A C 0.916 178.469 177.584 -0.053 0.000 1.078 111 A CA 0.050 52.062 52.037 -0.041 0.000 0.761 111 A CB -0.690 18.283 19.000 -0.045 0.000 1.012 111 A HN 0.630 nan 8.150 nan 0.000 0.500 112 S N 2.937 118.585 115.700 -0.086 0.000 2.606 112 S HA 0.149 4.691 4.470 0.121 0.000 0.257 112 S C 1.021 175.579 174.600 -0.070 0.000 1.327 112 S CA 0.188 58.346 58.200 -0.070 0.000 0.984 112 S CB 0.534 63.684 63.200 -0.083 0.000 0.941 112 S HN 0.684 nan 8.310 nan 0.000 0.576 113 K N 1.118 121.488 120.400 -0.049 0.000 2.009 113 K HA -0.060 4.333 4.320 0.121 0.000 0.210 113 K C -0.732 175.836 176.600 -0.055 0.000 1.049 113 K CA 1.644 57.905 56.287 -0.043 0.000 0.929 113 K CB -1.372 31.111 32.500 -0.028 0.000 0.714 113 K HN 0.553 nan 8.250 nan 0.000 0.440 114 P HA -0.142 nan 4.420 nan 0.000 0.217 114 P C 1.322 178.559 177.300 -0.104 0.000 1.150 114 P CA 1.145 64.203 63.100 -0.070 0.000 0.832 114 P CB -0.035 31.625 31.700 -0.067 0.000 0.787 115 I N 0.211 120.688 120.570 -0.155 0.000 2.202 115 I HA -0.129 4.113 4.170 0.121 0.000 0.242 115 I C 2.412 178.447 176.117 -0.136 0.000 1.091 115 I CA 1.290 62.461 61.300 -0.215 0.000 1.368 115 I CB -1.917 35.852 38.000 -0.385 0.000 1.058 115 I HN -0.091 nan 8.210 nan 0.000 0.410 116 A N 0.225 122.985 122.820 -0.101 0.000 1.972 116 A HA -0.205 4.188 4.320 0.121 0.000 0.219 116 A C 2.255 179.808 177.584 -0.052 0.000 1.169 116 A CA 1.457 53.455 52.037 -0.065 0.000 0.635 116 A CB -0.561 18.411 19.000 -0.046 0.000 0.810 116 A HN 0.469 nan 8.150 nan 0.000 0.446 117 E N -0.507 119.663 120.200 -0.050 0.000 2.047 117 E HA -0.194 4.228 4.350 0.121 0.000 0.191 117 E C 2.085 178.665 176.600 -0.034 0.000 0.987 117 E CA 1.391 57.771 56.400 -0.034 0.000 0.799 117 E CB -0.107 29.576 29.700 -0.028 0.000 0.752 117 E HN 0.570 nan 8.360 nan 0.000 0.449 118 K N 0.428 120.794 120.400 -0.056 0.000 2.057 118 K HA -0.079 4.313 4.320 0.121 0.000 0.207 118 K C 1.882 178.426 176.600 -0.094 0.000 1.049 118 K CA 0.897 57.143 56.287 -0.069 0.000 0.931 118 K CB 0.067 32.505 32.500 -0.104 0.000 0.714 118 K HN 0.067 nan 8.250 nan 0.000 0.440 119 L N 0.612 121.780 121.223 -0.092 0.000 2.558 119 L HA 0.025 4.438 4.340 0.121 0.000 0.225 119 L C -0.095 176.743 176.870 -0.055 0.000 1.128 119 L CA -0.024 54.761 54.840 -0.092 0.000 0.868 119 L CB 0.034 42.052 42.059 -0.068 0.000 1.006 119 L HN 0.245 nan 8.230 nan 0.000 0.454 120 Q N 1.436 121.216 119.800 -0.033 0.000 2.452 120 Q HA -0.191 4.222 4.340 0.121 0.000 0.318 120 Q C -0.378 175.611 176.000 -0.019 0.000 1.386 120 Q CA 1.058 56.853 55.803 -0.013 0.000 0.872 120 Q CB -1.779 26.966 28.738 0.011 0.000 1.151 120 Q HN 0.690 nan 8.270 nan 0.000 0.417 121 I N -3.752 116.803 120.570 -0.026 0.000 3.108 121 I HA 0.451 4.694 4.170 0.121 0.000 0.312 121 I C 0.449 176.554 176.117 -0.021 0.000 1.095 121 I CA -1.478 59.808 61.300 -0.024 0.000 1.000 121 I CB 1.375 39.359 38.000 -0.027 0.000 1.229 121 I HN -0.031 nan 8.210 nan 0.000 0.454 122 Q N 1.608 121.397 119.800 -0.017 0.000 2.428 122 Q HA 0.224 4.636 4.340 0.121 0.000 0.276 122 Q C -2.278 173.713 176.000 -0.015 0.000 1.059 122 Q CA -1.267 54.528 55.803 -0.014 0.000 0.923 122 Q CB -0.275 28.457 28.738 -0.011 0.000 1.283 122 Q HN 0.402 nan 8.270 nan 0.000 0.447 123 P HA -0.124 nan 4.420 nan 0.000 0.267 123 P C -0.621 176.673 177.300 -0.011 0.000 1.200 123 P CA 0.445 63.536 63.100 -0.015 0.000 0.772 123 P CB 0.422 32.115 31.700 -0.011 0.000 0.855 124 E N -1.322 118.871 120.200 -0.012 0.000 3.065 124 E HA -0.188 4.234 4.350 0.121 0.000 0.277 124 E C -0.425 176.175 176.600 0.001 0.000 1.008 124 E CA 0.822 57.219 56.400 -0.005 0.000 0.864 124 E CB -2.814 26.886 29.700 -0.001 0.000 1.439 124 E HN 0.373 nan 8.360 nan 0.000 0.445 125 S N 2.339 118.037 115.700 -0.003 0.000 2.568 125 S HA 0.220 4.763 4.470 0.121 0.000 0.282 125 S C -1.768 172.843 174.600 0.017 0.000 1.338 125 S CA -0.634 57.568 58.200 0.004 0.000 1.045 125 S CB 0.627 63.825 63.200 -0.002 0.000 0.873 125 S HN 0.089 nan 8.310 nan 0.000 0.516 126 P HA 0.164 nan 4.420 nan 0.000 0.271 126 P C -0.619 176.720 177.300 0.065 0.000 1.226 126 P CA -0.188 62.938 63.100 0.043 0.000 0.765 126 P CB 0.384 32.108 31.700 0.039 0.000 0.835 127 V N 1.819 121.787 119.914 0.089 0.000 2.914 127 V HA 0.511 4.703 4.120 0.121 0.000 0.314 127 V C -0.332 175.850 176.094 0.147 0.000 1.084 127 V CA -1.136 61.244 62.300 0.133 0.000 0.963 127 V CB 2.113 34.033 31.823 0.161 0.000 1.025 127 V HN 0.177 nan 8.190 nan 0.000 0.432 128 V N 2.614 122.630 119.914 0.170 0.000 2.406 128 V HA 0.365 4.557 4.120 0.121 0.000 0.272 128 V C 0.360 176.503 176.094 0.081 0.000 1.043 128 V CA -0.016 62.372 62.300 0.147 0.000 0.915 128 V CB 1.038 32.961 31.823 0.166 0.000 0.988 128 V HN 1.073 nan 8.190 nan 0.000 0.466 129 E N 4.676 124.879 120.200 0.005 0.000 2.014 129 E HA 0.372 4.794 4.350 0.121 0.000 0.275 129 E C -1.009 175.509 176.600 -0.137 0.000 0.997 129 E CA -0.729 55.534 56.400 -0.228 0.000 0.804 129 E CB 1.070 30.687 29.700 -0.138 0.000 1.090 129 E HN 0.577 nan 8.360 nan 0.000 0.401 130 L N 4.800 125.917 121.223 -0.177 0.000 2.272 130 L HA 0.400 4.812 4.340 0.121 0.000 0.289 130 L C -1.156 175.620 176.870 -0.156 0.000 1.032 130 L CA -0.195 54.600 54.840 -0.075 0.000 0.810 130 L CB 0.897 42.960 42.059 0.007 0.000 1.205 130 L HN 0.314 nan 8.230 nan 0.000 0.422 131 K N 6.205 126.549 120.400 -0.094 0.000 2.274 131 K HA 0.642 5.035 4.320 0.121 0.000 0.262 131 K C -0.844 175.711 176.600 -0.076 0.000 0.961 131 K CA -0.630 55.609 56.287 -0.080 0.000 0.833 131 K CB 1.790 34.315 32.500 0.041 0.000 1.102 131 K HN 0.610 nan 8.250 nan 0.000 0.436 132 R N 2.415 122.888 120.500 -0.045 0.000 2.808 132 R HA 0.559 4.971 4.340 0.121 0.000 0.272 132 R C -0.678 175.717 176.300 0.157 0.000 0.995 132 R CA -0.903 55.200 56.100 0.006 0.000 0.917 132 R CB 1.781 32.058 30.300 -0.038 0.000 1.217 132 R HN 0.464 nan 8.270 nan 0.000 0.471 133 I N 2.330 123.007 120.570 0.178 0.000 2.433 133 I HA 0.300 4.542 4.170 0.121 0.000 0.292 133 I C -0.974 175.229 176.117 0.144 0.000 1.001 133 I CA -1.088 60.280 61.300 0.113 0.000 1.119 133 I CB 1.940 39.888 38.000 -0.087 0.000 1.289 133 I HN 0.228 nan 8.210 nan 0.000 0.438 134 L N 7.420 128.655 121.223 0.019 0.000 2.307 134 L HA 0.495 4.908 4.340 0.121 0.000 0.284 134 L C -1.392 175.393 176.870 -0.142 0.000 1.023 134 L CA -0.125 54.681 54.840 -0.057 0.000 0.810 134 L CB 0.755 42.689 42.059 -0.209 0.000 1.231 134 L HN 0.296 nan 8.230 nan 0.000 0.423 135 Y N 3.968 124.289 120.300 0.034 0.000 2.387 135 Y HA 0.316 4.946 4.550 0.132 0.000 0.336 135 Y C 1.029 176.929 175.900 -0.001 0.000 1.067 135 Y CA -0.214 57.905 58.100 0.031 0.000 1.114 135 Y CB 1.408 39.889 38.460 0.036 0.000 1.208 135 Y HN 0.778 nan 8.280 nan 0.000 0.458 136 N N 1.546 120.327 118.700 0.134 0.000 2.143 136 N HA -0.143 4.669 4.740 0.121 0.000 0.190 136 N C 0.657 176.212 175.510 0.076 0.000 1.058 136 N CA 2.439 55.527 53.050 0.063 0.000 0.860 136 N CB -0.214 38.288 38.487 0.026 0.000 1.044 136 N HN 0.802 nan 8.380 nan 0.000 0.445 137 D N -1.417 119.029 120.400 0.077 0.000 2.733 137 D HA 0.116 4.828 4.640 0.121 0.000 0.262 137 D C 0.402 176.740 176.300 0.063 0.000 1.497 137 D CA 0.216 54.249 54.000 0.054 0.000 1.101 137 D CB -0.451 40.364 40.800 0.024 0.000 1.014 137 D HN 0.128 nan 8.370 nan 0.000 0.319 138 D N -0.392 120.038 120.400 0.050 0.000 2.369 138 D HA -0.002 4.711 4.640 0.121 0.000 0.211 138 D C -0.067 176.343 176.300 0.184 0.000 1.077 138 D CA 0.051 54.068 54.000 0.029 0.000 0.842 138 D CB 0.495 41.284 40.800 -0.019 0.000 0.947 138 D HN 0.315 nan 8.370 nan 0.000 0.509 139 Q N 2.111 122.025 119.800 0.191 0.000 2.294 139 Q HA 0.231 4.643 4.340 0.121 0.000 0.257 139 Q C -2.663 173.456 176.000 0.199 0.000 0.955 139 Q CA -1.866 54.036 55.803 0.165 0.000 0.936 139 Q CB 1.554 30.332 28.738 0.067 0.000 1.188 139 Q HN -0.214 nan 8.270 nan 0.000 0.420 140 P HA -0.026 nan 4.420 nan 0.000 0.271 140 P C -0.470 176.783 177.300 -0.078 0.000 1.233 140 P CA 0.268 63.255 63.100 -0.189 0.000 0.764 140 P CB 0.738 32.361 31.700 -0.128 0.000 0.825 141 L N 2.900 124.065 121.223 -0.096 0.000 2.467 141 L HA 0.329 4.742 4.340 0.121 0.000 0.213 141 L C -0.070 176.815 176.870 0.026 0.000 1.053 141 L CA 1.062 55.889 54.840 -0.022 0.000 0.847 141 L CB 0.532 42.570 42.059 -0.036 0.000 1.075 141 L HN 0.173 nan 8.230 nan 0.000 0.479 142 T N 0.217 114.788 114.554 0.028 0.000 2.991 142 T HA 0.309 4.731 4.350 0.121 0.000 0.303 142 T C -1.566 173.260 174.700 0.210 0.000 1.015 142 T CA -0.210 61.977 62.100 0.144 0.000 1.007 142 T CB 1.602 70.561 68.868 0.151 0.000 1.034 142 T HN 0.046 nan 8.240 nan 0.000 0.446 143 F N 3.465 123.476 119.950 0.102 0.000 2.385 143 F HA 0.589 5.178 4.527 0.103 0.000 0.360 143 F C 0.094 175.955 175.800 0.102 0.000 1.122 143 F CA -1.333 56.713 58.000 0.077 0.000 1.090 143 F CB 0.736 39.796 39.000 0.100 0.000 1.150 143 F HN 0.574 nan 8.300 nan 0.000 0.472 144 E N 5.562 125.594 120.200 -0.279 0.000 2.183 144 E HA 0.598 5.020 4.350 0.121 0.000 0.271 144 E C -1.878 174.337 176.600 -0.641 0.000 0.919 144 E CA -0.755 55.405 56.400 -0.399 0.000 0.781 144 E CB 1.865 31.518 29.700 -0.078 0.000 1.140 144 E HN 0.523 nan 8.360 nan 0.000 0.402 145 V N 3.950 123.468 119.914 -0.659 0.000 2.443 145 V HA 0.348 4.541 4.120 0.121 0.000 0.293 145 V C -0.432 175.377 176.094 -0.475 0.000 1.021 145 V CA -0.605 61.385 62.300 -0.516 0.000 0.848 145 V CB 1.796 33.369 31.823 -0.416 0.000 0.998 145 V HN 0.737 nan 8.190 nan 0.000 0.424 146 T N 3.624 117.881 114.554 -0.494 0.000 2.887 146 T HA 0.641 5.064 4.350 0.121 0.000 0.288 146 T C -1.042 173.265 174.700 -0.655 0.000 1.021 146 T CA -0.508 61.286 62.100 -0.511 0.000 1.000 146 T CB 1.278 69.826 68.868 -0.534 0.000 1.034 146 T HN 0.718 nan 8.240 nan 0.000 0.467 147 H N 0.721 119.536 119.070 -0.425 0.000 2.529 147 H HA 0.520 5.148 4.556 0.120 0.000 0.348 147 H C -1.280 173.813 175.328 -0.392 0.000 1.079 147 H CA -0.386 55.493 56.048 -0.282 0.000 1.198 147 H CB 0.895 30.569 29.762 -0.147 0.000 1.521 147 H HN 0.509 nan 8.280 nan 0.000 0.514 148 Y N 3.062 123.410 120.300 0.080 0.000 2.341 148 Y HA 0.310 4.932 4.550 0.120 0.000 0.338 148 Y C -2.335 173.651 175.900 0.143 0.000 0.965 148 Y CA -2.930 55.230 58.100 0.100 0.000 1.108 148 Y CB 1.683 40.129 38.460 -0.023 0.000 1.180 148 Y HN 0.516 nan 8.280 nan 0.000 0.458 149 P HA 0.042 nan 4.420 nan 0.000 0.282 149 P C 0.304 177.693 177.300 0.148 0.000 1.274 149 P CA -0.234 62.965 63.100 0.165 0.000 0.770 149 P CB 1.350 33.093 31.700 0.073 0.000 0.867 150 L N 2.624 123.909 121.223 0.102 0.000 2.291 150 L HA -0.074 4.339 4.340 0.121 0.000 0.214 150 L C 1.597 178.474 176.870 0.011 0.000 1.120 150 L CA 1.663 56.550 54.840 0.078 0.000 0.799 150 L CB -1.268 40.834 42.059 0.071 0.000 0.925 150 L HN 0.347 nan 8.230 nan 0.000 0.446 151 D N -0.804 119.581 120.400 -0.024 0.000 2.219 151 D HA -0.126 4.586 4.640 0.121 0.000 0.205 151 D C 2.164 178.372 176.300 -0.154 0.000 0.970 151 D CA 0.822 54.786 54.000 -0.061 0.000 0.851 151 D CB 0.498 41.269 40.800 -0.050 0.000 0.943 151 D HN 0.232 nan 8.370 nan 0.000 0.488 152 L N -0.937 120.104 121.223 -0.303 0.000 2.298 152 L HA 0.056 4.468 4.340 0.121 0.000 0.209 152 L C 0.434 176.786 176.870 -0.864 0.000 1.084 152 L CA 0.759 55.209 54.840 -0.648 0.000 0.816 152 L CB 0.178 41.630 42.059 -1.012 0.000 0.967 152 L HN -0.130 nan 8.230 nan 0.000 0.460 153 F N 0.613 120.435 119.950 -0.212 0.000 2.530 153 F HA 0.370 4.970 4.527 0.122 0.000 0.318 153 F C -2.155 173.559 175.800 -0.142 0.000 1.356 153 F CA -3.145 54.536 58.000 -0.531 0.000 1.135 153 F CB -0.419 38.115 39.000 -0.777 0.000 1.315 153 F HN -0.131 nan 8.300 nan 0.000 0.549 154 P HA 0.112 nan 4.420 nan 0.000 0.265 154 P C 0.945 178.413 177.300 0.280 0.000 1.193 154 P CA 0.867 64.076 63.100 0.182 0.000 0.765 154 P CB 1.198 32.983 31.700 0.141 0.000 0.823 155 G N 3.208 112.106 108.800 0.164 0.000 2.153 155 G HA2 -0.331 3.701 3.960 0.121 0.000 0.252 155 G HA3 -0.331 3.701 3.960 0.121 0.000 0.252 155 G C 0.707 175.679 174.900 0.121 0.000 0.994 155 G CA 0.262 45.423 45.100 0.102 0.000 0.698 155 G HN 0.583 nan 8.290 nan 0.000 0.521 156 I N 0.860 121.565 120.570 0.225 0.000 2.493 156 I HA -0.104 4.139 4.170 0.121 0.000 0.254 156 I C 2.526 178.656 176.117 0.022 0.000 1.160 156 I CA 1.938 63.400 61.300 0.271 0.000 1.445 156 I CB -0.099 37.902 38.000 0.002 0.000 1.086 156 I HN 0.390 nan 8.210 nan 0.000 0.433 157 D N -0.087 120.274 120.400 -0.066 0.000 2.221 157 D HA -0.267 4.445 4.640 0.121 0.000 0.204 157 D C 1.928 178.048 176.300 -0.300 0.000 0.982 157 D CA 1.801 55.691 54.000 -0.183 0.000 0.857 157 D CB -1.066 39.714 40.800 -0.033 0.000 0.934 157 D HN 0.485 nan 8.370 nan 0.000 0.475 158 T N -2.559 111.796 114.554 -0.332 0.000 3.035 158 T HA -0.055 4.368 4.350 0.121 0.000 0.268 158 T C 1.488 175.848 174.700 -0.566 0.000 1.109 158 T CA 0.179 62.005 62.100 -0.455 0.000 1.119 158 T CB -0.676 67.874 68.868 -0.530 0.000 0.900 158 T HN 0.055 nan 8.240 nan 0.000 0.503 159 F N 0.994 120.863 119.950 -0.135 0.000 2.776 159 F HA 0.490 5.089 4.527 0.119 0.000 0.300 159 F C 0.896 176.587 175.800 -0.182 0.000 1.116 159 F CA -1.284 56.634 58.000 -0.137 0.000 1.375 159 F CB -0.301 38.626 39.000 -0.122 0.000 1.109 159 F HN 0.148 nan 8.300 nan 0.000 0.585 160 I N 1.190 121.657 120.570 -0.172 0.000 2.471 160 I HA 0.420 4.662 4.170 0.121 0.000 0.286 160 I C 0.243 176.269 176.117 -0.152 0.000 1.079 160 I CA -0.204 60.953 61.300 -0.238 0.000 1.398 160 I CB 0.325 38.025 38.000 -0.500 0.000 1.403 160 I HN 0.041 nan 8.210 nan 0.000 0.530 161 A N 5.030 127.805 122.820 -0.074 0.000 2.610 161 A HA 0.429 4.821 4.320 0.121 0.000 0.291 161 A C -1.274 176.308 177.584 -0.005 0.000 1.086 161 A CA -0.867 51.160 52.037 -0.017 0.000 0.677 161 A CB 1.029 20.030 19.000 0.002 0.000 1.278 161 A HN 0.555 nan 8.150 nan 0.000 0.414 162 D N 0.545 120.964 120.400 0.032 0.000 2.525 162 D HA 0.376 5.089 4.640 0.121 0.000 0.235 162 D C 1.394 177.726 176.300 0.052 0.000 1.137 162 D CA 2.379 56.416 54.000 0.062 0.000 0.868 162 D CB 0.627 41.499 40.800 0.121 0.000 1.180 162 D HN 1.652 nan 8.370 nan 0.000 0.465 163 G N 0.964 109.800 108.800 0.061 0.000 2.199 163 G HA2 -0.260 3.772 3.960 0.121 0.000 0.254 163 G HA3 -0.260 3.772 3.960 0.121 0.000 0.254 163 G C 0.364 175.286 174.900 0.037 0.000 0.982 163 G CA 0.163 45.302 45.100 0.064 0.000 0.632 163 G HN 0.528 nan 8.290 nan 0.000 0.529 164 V N 1.566 121.482 119.914 0.004 0.000 2.583 164 V HA 0.605 4.797 4.120 0.121 0.000 0.287 164 V C 1.160 177.242 176.094 -0.020 0.000 1.051 164 V CA 0.539 62.832 62.300 -0.012 0.000 1.010 164 V CB 1.490 33.297 31.823 -0.027 0.000 0.988 164 V HN 0.600 nan 8.190 nan 0.000 0.478 168 D N 1.179 121.610 120.400 0.051 0.000 2.123 168 D HA -0.100 4.612 4.640 0.121 0.000 0.196 168 D C 1.931 178.167 176.300 -0.106 0.000 0.992 168 D CA 1.116 55.104 54.000 -0.020 0.000 0.833 168 D CB 0.092 40.879 40.800 -0.021 0.000 0.954 168 D HN 0.258 nan 8.370 nan 0.000 0.455 169 I N 0.478 120.948 120.570 -0.166 0.000 2.202 169 I HA -0.177 4.065 4.170 0.121 0.000 0.242 169 I C 2.511 178.510 176.117 -0.197 0.000 1.091 169 I CA 0.755 61.884 61.300 -0.285 0.000 1.368 169 I CB -1.069 36.754 38.000 -0.296 0.000 1.058 169 I HN 0.078 nan 8.210 nan 0.000 0.410 170 L N 0.315 121.440 121.223 -0.163 0.000 2.012 170 L HA -0.260 4.152 4.340 0.121 0.000 0.210 170 L C 2.618 179.509 176.870 0.034 0.000 1.073 170 L CA 1.582 56.379 54.840 -0.071 0.000 0.748 170 L CB -0.585 41.331 42.059 -0.238 0.000 0.891 170 L HN 0.207 nan 8.230 nan 0.000 0.431 171 K N -0.523 119.871 120.400 -0.010 0.000 1.985 171 K HA -0.234 4.158 4.320 0.121 0.000 0.210 171 K C 2.281 178.860 176.600 -0.035 0.000 1.047 171 K CA 1.483 57.776 56.287 0.010 0.000 0.932 171 K CB 0.026 32.539 32.500 0.021 0.000 0.716 171 K HN 0.042 nan 8.250 nan 0.000 0.439 172 Q N -0.056 119.683 119.800 -0.102 0.000 2.137 172 Q HA -0.035 4.377 4.340 0.121 0.000 0.198 172 Q C 2.033 177.888 176.000 -0.242 0.000 0.960 172 Q CA 1.306 57.020 55.803 -0.148 0.000 0.847 172 Q CB 0.154 28.799 28.738 -0.154 0.000 0.915 172 Q HN 0.317 nan 8.270 nan 0.000 0.448 173 Q N -1.539 118.020 119.800 -0.401 0.000 2.204 173 Q HA 0.034 4.446 4.340 0.121 0.000 0.198 173 Q C 0.855 176.433 176.000 -0.704 0.000 0.946 173 Q CA 1.011 56.392 55.803 -0.704 0.000 0.859 173 Q CB 0.272 28.253 28.738 -1.261 0.000 0.946 173 Q HN 0.522 nan 8.270 nan 0.000 0.474 174 Y N 0.018 120.287 120.300 -0.051 0.000 2.500 174 Y HA 0.187 4.809 4.550 0.120 0.000 0.246 174 Y C 0.163 176.107 175.900 0.072 0.000 1.146 174 Y CA -0.587 57.554 58.100 0.069 0.000 1.230 174 Y CB 0.829 39.433 38.460 0.240 0.000 1.214 174 Y HN -0.154 nan 8.280 nan 0.000 0.526 175 K N 0.076 120.546 120.400 0.116 0.000 3.035 175 K HA -0.147 4.245 4.320 0.121 0.000 0.262 175 K C -0.839 175.843 176.600 0.138 0.000 1.024 175 K CA 0.333 56.676 56.287 0.094 0.000 0.748 175 K CB -2.295 30.246 32.500 0.068 0.000 1.247 175 K HN 0.157 nan 8.250 nan 0.000 0.482 176 V N 0.648 120.669 119.914 0.178 0.000 2.459 176 V HA 0.499 4.691 4.120 0.121 0.000 0.295 176 V C 0.239 176.414 176.094 0.135 0.000 1.029 176 V CA -0.921 61.492 62.300 0.187 0.000 0.874 176 V CB 2.363 34.377 31.823 0.318 0.000 0.985 176 V HN 0.022 nan 8.190 nan 0.000 0.438 177 V N 6.901 126.895 119.914 0.133 0.000 2.588 177 V HA 0.468 4.661 4.120 0.121 0.000 0.304 177 V C -2.371 173.813 176.094 0.150 0.000 1.042 177 V CA -1.916 60.467 62.300 0.139 0.000 0.877 177 V CB 2.493 34.387 31.823 0.118 0.000 0.996 177 V HN 0.749 nan 8.190 nan 0.000 0.425 178 P HA 0.200 nan 4.420 nan 0.000 0.271 178 P C 0.597 177.987 177.300 0.150 0.000 1.216 178 P CA 0.026 63.214 63.100 0.146 0.000 0.776 178 P CB 0.725 32.533 31.700 0.180 0.000 0.881 179 T N -2.174 112.473 114.554 0.154 0.000 2.990 179 T HA 0.125 4.548 4.350 0.121 0.000 0.250 179 T C 0.600 175.482 174.700 0.305 0.000 1.041 179 T CA 0.286 62.518 62.100 0.219 0.000 1.010 179 T CB -0.344 68.688 68.868 0.272 0.000 1.003 179 T HN 0.716 nan 8.240 nan 0.000 0.499 180 H N 0.252 119.397 119.070 0.125 0.000 2.935 180 H HA 0.545 5.174 4.556 0.121 0.000 0.297 180 H C -1.978 173.472 175.328 0.204 0.000 1.423 180 H CA -1.083 55.033 56.048 0.112 0.000 1.161 180 H CB 0.529 30.314 29.762 0.037 0.000 1.841 180 H HN 0.301 nan 8.280 nan 0.000 0.506 181 N N -0.427 118.402 118.700 0.216 0.000 2.494 181 N HA 0.409 5.221 4.740 0.121 0.000 0.270 181 N C -1.580 174.051 175.510 0.202 0.000 1.285 181 N CA -0.555 52.613 53.050 0.197 0.000 0.812 181 N CB 2.666 41.206 38.487 0.088 0.000 1.557 181 N HN 0.759 nan 8.380 nan 0.000 0.487 182 T N -0.224 114.460 114.554 0.217 0.000 2.855 182 T HA 0.562 4.985 4.350 0.121 0.000 0.281 182 T C -1.325 173.402 174.700 0.046 0.000 1.007 182 T CA -0.567 61.610 62.100 0.127 0.000 1.009 182 T CB 0.372 69.350 68.868 0.183 0.000 0.983 182 T HN 0.486 nan 8.240 nan 0.000 0.455 183 K N 3.368 123.745 120.400 -0.038 0.000 2.468 183 K HA 0.589 4.981 4.320 0.121 0.000 0.252 183 K C -1.649 174.865 176.600 -0.143 0.000 0.932 183 K CA -0.909 55.318 56.287 -0.100 0.000 0.794 183 K CB 1.872 34.245 32.500 -0.212 0.000 1.241 183 K HN 0.287 nan 8.250 nan 0.000 0.428 184 L N 2.835 123.993 121.223 -0.109 0.000 2.346 184 L HA 0.525 4.937 4.340 0.121 0.000 0.274 184 L C -1.040 175.754 176.870 -0.125 0.000 1.007 184 L CA -0.762 54.011 54.840 -0.111 0.000 0.818 184 L CB 1.394 43.422 42.059 -0.051 0.000 1.284 184 L HN 0.485 nan 8.230 nan 0.000 0.424 185 L N 3.358 124.491 121.223 -0.150 0.000 2.333 185 L HA 0.646 5.058 4.340 0.121 0.000 0.280 185 L C -0.861 176.001 176.870 -0.014 0.000 1.004 185 L CA 0.159 54.930 54.840 -0.115 0.000 0.820 185 L CB 1.358 43.258 42.059 -0.265 0.000 1.247 185 L HN 0.720 nan 8.230 nan 0.000 0.416 186 N N 2.105 120.839 118.700 0.057 0.000 2.571 186 N HA 0.693 5.505 4.740 0.121 0.000 0.273 186 N C -1.686 173.895 175.510 0.119 0.000 1.340 186 N CA -0.752 52.342 53.050 0.074 0.000 0.789 186 N CB 2.265 40.779 38.487 0.044 0.000 1.514 186 N HN 0.332 nan 8.380 nan 0.000 0.499 187 V N 1.508 121.449 119.914 0.045 0.000 2.481 187 V HA 0.583 4.776 4.120 0.121 0.000 0.286 187 V C 0.070 176.032 176.094 -0.221 0.000 1.042 187 V CA -0.397 61.830 62.300 -0.122 0.000 0.928 187 V CB 1.036 32.745 31.823 -0.190 0.000 0.986 187 V HN 0.525 nan 8.190 nan 0.000 0.462 188 V N 2.745 122.441 119.914 -0.364 0.000 3.145 188 V HA 0.735 4.927 4.120 0.121 0.000 0.311 188 V C -1.684 173.974 176.094 -0.727 0.000 1.238 188 V CA -0.939 61.160 62.300 -0.336 0.000 1.066 188 V CB 2.302 34.092 31.823 -0.056 0.000 1.144 188 V HN 0.608 nan 8.190 nan 0.000 0.465 189 Y N 0.229 120.538 120.300 0.014 0.000 2.373 189 Y HA 0.783 5.411 4.550 0.130 0.000 0.336 189 Y C 0.575 176.489 175.900 0.024 0.000 0.979 189 Y CA -0.167 57.934 58.100 0.001 0.000 1.080 189 Y CB 1.708 40.166 38.460 -0.005 0.000 1.190 189 Y HN 1.079 nan 8.280 nan 0.000 0.446 190 A N 3.910 126.803 122.820 0.122 0.000 2.567 190 A HA 0.174 4.566 4.320 0.121 0.000 0.240 190 A C 0.018 177.661 177.584 0.099 0.000 1.053 190 A CA 0.239 52.337 52.037 0.102 0.000 0.755 190 A CB 0.091 19.145 19.000 0.091 0.000 0.978 190 A HN 0.870 nan 8.150 nan 0.000 0.507 191 Q N 0.381 120.231 119.800 0.082 0.000 2.527 191 Q HA 0.271 4.684 4.340 0.121 0.000 0.220 191 Q C 1.217 177.227 176.000 0.016 0.000 1.014 191 Q CA -0.727 55.109 55.803 0.055 0.000 0.978 191 Q CB 0.647 29.423 28.738 0.063 0.000 1.245 191 Q HN 0.893 nan 8.270 nan 0.000 0.513 192 Q N 0.715 120.512 119.800 -0.005 0.000 2.096 192 Q HA -0.306 4.107 4.340 0.121 0.000 0.208 192 Q C 1.753 177.682 176.000 -0.118 0.000 0.993 192 Q CA 2.232 58.005 55.803 -0.050 0.000 0.862 192 Q CB 0.070 28.782 28.738 -0.044 0.000 0.915 192 Q HN 0.637 nan 8.270 nan 0.000 0.416 193 E N -0.405 119.731 120.200 -0.107 0.000 2.077 193 E HA -0.231 4.191 4.350 0.121 0.000 0.193 193 E C 1.641 178.043 176.600 -0.330 0.000 0.989 193 E CA 1.435 57.698 56.400 -0.227 0.000 0.800 193 E CB 0.125 29.806 29.700 -0.033 0.000 0.746 193 E HN 0.377 nan 8.360 nan 0.000 0.452 194 E N 0.236 120.373 120.200 -0.105 0.000 2.072 194 E HA -0.166 4.257 4.350 0.121 0.000 0.191 194 E C 2.166 178.714 176.600 -0.085 0.000 0.985 194 E CA 1.379 57.746 56.400 -0.054 0.000 0.801 194 E CB -0.195 29.584 29.700 0.132 0.000 0.750 194 E HN 0.306 nan 8.360 nan 0.000 0.452 195 S N 0.892 116.550 115.700 -0.070 0.000 2.370 195 S HA -0.288 4.255 4.470 0.121 0.000 0.226 195 S C 2.020 176.551 174.600 -0.115 0.000 1.033 195 S CA 1.575 59.745 58.200 -0.050 0.000 1.011 195 S CB -0.204 62.978 63.200 -0.030 0.000 0.852 195 S HN 0.185 nan 8.310 nan 0.000 0.457 196 K N -0.284 119.972 120.400 -0.240 0.000 2.002 196 K HA -0.139 4.253 4.320 0.121 0.000 0.209 196 K C 1.962 178.415 176.600 -0.245 0.000 1.048 196 K CA 1.782 57.882 56.287 -0.312 0.000 0.930 196 K CB -0.403 31.770 32.500 -0.545 0.000 0.714 196 K HN 0.475 nan 8.250 nan 0.000 0.438 197 Y N 0.531 120.701 120.300 -0.216 0.000 2.337 197 Y HA 0.008 4.623 4.550 0.109 0.000 0.293 197 Y C 1.760 177.568 175.900 -0.154 0.000 1.123 197 Y CA 0.639 58.588 58.100 -0.252 0.000 1.201 197 Y CB 0.013 38.095 38.460 -0.630 0.000 1.011 197 Y HN 0.033 nan 8.280 nan 0.000 0.545 198 L N -0.212 121.024 121.223 0.022 0.000 2.607 198 L HA 0.061 4.473 4.340 0.121 0.000 0.228 198 L C 0.084 176.970 176.870 0.027 0.000 1.123 198 L CA 0.278 55.148 54.840 0.048 0.000 0.890 198 L CB -0.156 41.969 42.059 0.110 0.000 1.103 198 L HN 0.082 nan 8.230 nan 0.000 0.468 199 D N 0.954 121.362 120.400 0.014 0.000 2.812 199 D HA -0.191 4.521 4.640 0.121 0.000 0.237 199 D C -0.345 175.941 176.300 -0.024 0.000 1.162 199 D CA 0.738 54.739 54.000 0.002 0.000 0.740 199 D CB -0.910 39.905 40.800 0.026 0.000 1.000 199 D HN 0.461 nan 8.370 nan 0.000 0.416 200 C N -0.885 118.413 119.300 -0.003 0.000 3.336 200 C HA 0.819 5.352 4.460 0.121 0.000 0.352 200 C C -0.175 174.836 174.990 0.035 0.000 1.567 200 C CA -1.061 57.964 59.018 0.011 0.000 1.328 200 C CB 1.433 29.242 27.740 0.114 0.000 1.922 200 C HN 0.255 nan 8.230 nan 0.000 0.439 201 D N 0.520 120.959 120.400 0.065 0.000 2.264 201 D HA 0.511 5.224 4.640 0.121 0.000 0.249 201 D C -0.010 176.325 176.300 0.059 0.000 1.070 201 D CA 0.066 54.096 54.000 0.051 0.000 0.912 201 D CB 0.992 41.826 40.800 0.057 0.000 1.193 201 D HN 0.523 nan 8.370 nan 0.000 0.427 202 I N 1.049 121.641 120.570 0.037 0.000 2.752 202 I HA 0.102 4.344 4.170 0.121 0.000 0.289 202 I C 1.725 177.879 176.117 0.061 0.000 1.197 202 I CA 1.264 62.589 61.300 0.042 0.000 1.432 202 I CB 0.209 38.222 38.000 0.021 0.000 1.359 202 I HN 0.713 nan 8.210 nan 0.000 0.571 203 G N 3.478 112.332 108.800 0.091 0.000 2.213 203 G HA2 -0.226 3.806 3.960 0.121 0.000 0.236 203 G HA3 -0.226 3.806 3.960 0.121 0.000 0.236 203 G C 0.117 175.131 174.900 0.189 0.000 0.991 203 G CA -0.227 44.945 45.100 0.120 0.000 0.629 203 G HN 0.563 nan 8.290 nan 0.000 0.517 204 D N 1.382 121.863 120.400 0.136 0.000 2.423 204 D HA 0.534 5.247 4.640 0.121 0.000 0.238 204 D C 0.921 177.222 176.300 0.002 0.000 1.142 204 D CA 0.879 54.931 54.000 0.087 0.000 0.884 204 D CB 1.058 41.924 40.800 0.110 0.000 1.199 204 D HN 0.772 nan 8.370 nan 0.000 0.438 205 A N 2.423 125.165 122.820 -0.131 0.000 2.440 205 A HA 0.458 4.851 4.320 0.121 0.000 0.251 205 A C -0.227 177.043 177.584 -0.523 0.000 1.089 205 A CA -0.108 51.676 52.037 -0.422 0.000 0.779 205 A CB 0.008 18.808 19.000 -0.332 0.000 1.022 205 A HN 0.521 nan 8.150 nan 0.000 0.492 206 L N 1.727 122.656 121.223 -0.490 0.000 2.370 206 L HA 0.516 4.928 4.340 0.121 0.000 0.266 206 L C -0.963 175.751 176.870 -0.259 0.000 1.002 206 L CA -0.697 53.955 54.840 -0.314 0.000 0.818 206 L CB 1.755 43.760 42.059 -0.090 0.000 1.325 206 L HN 0.614 nan 8.230 nan 0.000 0.418 207 F N 1.019 120.976 119.950 0.012 0.000 2.429 207 F HA 0.255 4.835 4.527 0.089 0.000 0.348 207 F C 0.622 176.486 175.800 0.107 0.000 1.109 207 F CA -0.167 57.895 58.000 0.104 0.000 1.232 207 F CB 0.658 39.853 39.000 0.324 0.000 1.157 207 F HN 0.415 nan 8.300 nan 0.000 0.564 208 E N 3.875 124.246 120.200 0.284 0.000 2.191 208 E HA 0.365 4.787 4.350 0.121 0.000 0.263 208 E C -1.431 175.277 176.600 0.181 0.000 0.881 208 E CA -0.605 55.916 56.400 0.200 0.000 0.757 208 E CB 0.935 30.698 29.700 0.105 0.000 1.147 208 E HN 0.355 nan 8.360 nan 0.000 0.414 209 I N 4.024 124.736 120.570 0.236 0.000 2.321 209 I HA 0.189 4.431 4.170 0.121 0.000 0.291 209 I C -0.254 175.982 176.117 0.198 0.000 0.998 209 I CA -0.500 60.920 61.300 0.201 0.000 1.227 209 I CB 1.244 39.434 38.000 0.317 0.000 1.368 209 I HN 0.576 nan 8.210 nan 0.000 0.466 210 D N 7.434 127.883 120.400 0.082 0.000 2.392 210 D HA 0.207 4.919 4.640 0.121 0.000 0.228 210 D C -0.439 175.886 176.300 0.042 0.000 1.074 210 D CA -0.354 53.671 54.000 0.042 0.000 0.838 210 D CB 1.045 41.850 40.800 0.008 0.000 1.067 210 D HN 0.437 nan 8.370 nan 0.000 0.511 211 K N 2.530 122.969 120.400 0.065 0.000 2.274 211 K HA 0.476 4.868 4.320 0.121 0.000 0.262 211 K C -1.141 175.433 176.600 -0.044 0.000 0.961 211 K CA -0.508 55.822 56.287 0.072 0.000 0.833 211 K CB 1.217 33.865 32.500 0.247 0.000 1.102 211 K HN 0.214 nan 8.250 nan 0.000 0.436 212 T N 2.290 116.787 114.554 -0.094 0.000 2.807 212 T HA 0.551 4.973 4.350 0.121 0.000 0.279 212 T C -0.890 173.519 174.700 -0.484 0.000 0.993 212 T CA -0.649 61.249 62.100 -0.336 0.000 0.970 212 T CB 1.559 70.222 68.868 -0.342 0.000 0.950 212 T HN 0.675 nan 8.240 nan 0.000 0.441 213 A N 3.017 125.340 122.820 -0.829 0.000 2.312 213 A HA 0.919 5.312 4.320 0.121 0.000 0.328 213 A C -1.127 175.911 177.584 -0.910 0.000 1.158 213 A CA -0.567 51.012 52.037 -0.763 0.000 0.821 213 A CB 0.527 18.773 19.000 -1.256 0.000 1.170 213 A HN 0.721 nan 8.150 nan 0.000 0.490 214 F N -0.587 119.096 119.950 -0.445 0.000 2.599 214 F HA 0.655 5.254 4.527 0.120 0.000 0.311 214 F C 0.713 176.358 175.800 -0.258 0.000 1.076 214 F CA -0.245 57.514 58.000 -0.402 0.000 0.937 214 F CB 2.678 41.205 39.000 -0.788 0.000 1.282 214 F HN 0.648 nan 8.300 nan 0.000 0.460 215 T N -0.518 114.100 114.554 0.107 0.000 2.768 215 T HA 0.426 4.849 4.350 0.121 0.000 0.268 215 T C -0.362 174.447 174.700 0.181 0.000 0.969 215 T CA -0.552 61.629 62.100 0.136 0.000 1.008 215 T CB 0.884 69.831 68.868 0.132 0.000 1.371 215 T HN 0.545 nan 8.240 nan 0.000 0.587 216 S N 2.626 118.415 115.700 0.149 0.000 2.571 216 S HA 0.046 4.588 4.470 0.121 0.000 0.298 216 S C 0.424 175.097 174.600 0.121 0.000 1.280 216 S CA 0.341 58.617 58.200 0.126 0.000 1.052 216 S CB -0.259 62.996 63.200 0.091 0.000 0.799 216 S HN 0.781 nan 8.310 nan 0.000 0.501 217 N N 0.611 119.372 118.700 0.102 0.000 2.901 217 N HA -0.167 4.645 4.740 0.121 0.000 0.248 217 N C -0.157 175.414 175.510 0.102 0.000 1.044 217 N CA 1.045 54.141 53.050 0.077 0.000 0.847 217 N CB -1.672 36.852 38.487 0.062 0.000 1.127 217 N HN 0.903 nan 8.380 nan 0.000 0.562 218 D N -0.429 120.067 120.400 0.161 0.000 2.837 218 D HA -0.228 4.484 4.640 0.121 0.000 0.230 218 D C -0.061 176.424 176.300 0.309 0.000 1.152 218 D CA 1.512 55.620 54.000 0.179 0.000 0.736 218 D CB -0.509 40.301 40.800 0.016 0.000 1.084 218 D HN 0.619 nan 8.370 nan 0.000 0.429 219 Q N 0.700 120.666 119.800 0.277 0.000 2.323 219 Q HA 0.363 4.775 4.340 0.121 0.000 0.257 219 Q C -2.444 173.664 176.000 0.180 0.000 1.022 219 Q CA -1.656 54.271 55.803 0.206 0.000 0.919 219 Q CB 1.138 29.940 28.738 0.107 0.000 1.220 219 Q HN 0.119 nan 8.270 nan 0.000 0.427 220 P HA 0.000 nan 4.420 nan 0.000 0.268 220 P C -0.133 177.042 177.300 -0.209 0.000 1.204 220 P CA 0.355 63.200 63.100 -0.425 0.000 0.768 220 P CB 0.739 32.189 31.700 -0.417 0.000 0.842 221 I N 0.579 121.000 120.570 -0.249 0.000 4.124 221 I HA 0.292 4.535 4.170 0.121 0.000 0.311 221 I C 0.016 176.256 176.117 0.204 0.000 1.259 221 I CA -0.101 61.258 61.300 0.100 0.000 1.315 221 I CB 0.189 38.329 38.000 0.233 0.000 1.223 221 I HN 0.260 nan 8.210 nan 0.000 0.441 222 Y N 1.285 121.499 120.300 -0.143 0.000 2.677 222 Y HA 0.707 5.329 4.550 0.119 0.000 0.334 222 Y C -1.014 174.711 175.900 -0.291 0.000 1.196 222 Y CA -2.051 55.900 58.100 -0.249 0.000 1.059 222 Y CB 0.595 38.796 38.460 -0.432 0.000 1.315 222 Y HN 0.178 nan 8.280 nan 0.000 0.455 223 C N 0.028 119.294 119.300 -0.056 0.000 2.802 223 C HA 0.970 5.503 4.460 0.121 0.000 0.307 223 C C -0.846 174.111 174.990 -0.056 0.000 1.222 223 C CA -0.705 58.255 59.018 -0.097 0.000 1.580 223 C CB 1.281 28.941 27.740 -0.134 0.000 2.119 223 C HN 0.945 nan 8.230 nan 0.000 0.479 224 S N 0.819 116.456 115.700 -0.104 0.000 2.549 224 S HA 0.827 5.370 4.470 0.121 0.000 0.280 224 S C -1.518 172.872 174.600 -0.349 0.000 1.109 224 S CA -0.412 57.589 58.200 -0.331 0.000 0.905 224 S CB 1.596 64.507 63.200 -0.481 0.000 1.081 224 S HN 0.764 nan 8.310 nan 0.000 0.477 225 L N 2.695 123.642 121.223 -0.461 0.000 2.376 225 L HA 0.632 5.044 4.340 0.121 0.000 0.275 225 L C -1.785 174.829 176.870 -0.426 0.000 0.987 225 L CA -0.225 54.445 54.840 -0.283 0.000 0.828 225 L CB 0.708 42.668 42.059 -0.165 0.000 1.249 225 L HN 0.582 nan 8.230 nan 0.000 0.409 226 F N 4.878 124.825 119.950 -0.006 0.000 2.436 226 F HA 0.629 5.223 4.527 0.112 0.000 0.340 226 F C 0.111 175.955 175.800 0.073 0.000 1.113 226 F CA -0.469 57.542 58.000 0.019 0.000 1.022 226 F CB 1.091 40.146 39.000 0.091 0.000 1.128 226 F HN 0.197 nan 8.300 nan 0.000 0.466 230 T N 0.238 114.485 114.554 -0.513 0.000 2.962 230 T HA -0.072 4.350 4.350 0.121 0.000 0.270 230 T C 1.039 175.683 174.700 -0.092 0.000 1.088 230 T CA 1.535 63.330 62.100 -0.508 0.000 1.127 230 T CB -0.137 68.246 68.868 -0.810 0.000 0.883 230 T HN 0.592 nan 8.240 nan 0.000 0.493 231 N N 0.600 119.384 118.700 0.140 0.000 2.494 231 N HA 0.097 4.909 4.740 0.121 0.000 0.182 231 N C 1.895 177.480 175.510 0.125 0.000 1.076 231 N CA 0.238 53.390 53.050 0.169 0.000 0.908 231 N CB 0.070 38.696 38.487 0.233 0.000 0.967 231 N HN 0.421 nan 8.380 nan 0.000 0.449 232 R N 0.044 120.631 120.500 0.144 0.000 2.334 232 R HA 0.219 4.631 4.340 0.121 0.000 0.212 232 R C -0.272 176.016 176.300 -0.019 0.000 0.897 232 R CA 0.046 56.179 56.100 0.055 0.000 1.056 232 R CB 1.098 31.434 30.300 0.060 0.000 1.046 232 R HN -0.028 nan 8.270 nan 0.000 0.513 233 V N 0.163 120.061 119.914 -0.026 0.000 3.007 233 V HA 0.478 4.670 4.120 0.121 0.000 0.311 233 V C -1.359 174.559 176.094 -0.294 0.000 1.120 233 V CA -0.434 61.724 62.300 -0.237 0.000 0.980 233 V CB 2.624 34.187 31.823 -0.433 0.000 1.033 233 V HN -0.015 nan 8.190 nan 0.000 0.429 234 T N 5.599 119.876 114.554 -0.462 0.000 2.861 234 T HA 0.673 5.096 4.350 0.121 0.000 0.287 234 T C -1.092 173.199 174.700 -0.683 0.000 1.003 234 T CA -0.010 61.825 62.100 -0.441 0.000 0.977 234 T CB 1.168 69.910 68.868 -0.209 0.000 0.996 234 T HN 0.423 nan 8.240 nan 0.000 0.448 235 F N 2.037 121.786 119.950 -0.334 0.000 2.422 235 F HA 0.574 5.188 4.527 0.146 0.000 0.333 235 F C 1.209 176.870 175.800 -0.231 0.000 1.095 235 F CA -0.814 56.920 58.000 -0.442 0.000 1.038 235 F CB 1.505 40.198 39.000 -0.512 0.000 1.156 235 F HN 0.484 nan 8.300 nan 0.000 0.483 236 T N 1.767 116.316 114.554 -0.009 0.000 2.829 236 T HA 0.776 5.199 4.350 0.121 0.000 0.280 236 T C -0.870 173.926 174.700 0.160 0.000 0.999 236 T CA -0.772 61.382 62.100 0.091 0.000 0.983 236 T CB 1.123 70.074 68.868 0.140 0.000 0.968 236 T HN 0.370 nan 8.240 nan 0.000 0.446 237 I N 3.779 124.438 120.570 0.148 0.000 2.439 237 I HA 0.444 4.686 4.170 0.121 0.000 0.285 237 I C -0.311 175.864 176.117 0.097 0.000 1.021 237 I CA -0.789 60.599 61.300 0.146 0.000 1.091 237 I CB 1.123 39.198 38.000 0.126 0.000 1.242 237 I HN 0.989 nan 8.210 nan 0.000 0.439 238 N N 0.000 118.751 118.700 0.084 0.000 1.763 238 N HA 0.000 4.812 4.740 0.121 0.000 0.220 238 N CA 0.000 53.082 53.050 0.054 0.000 0.885 238 N CB 0.000 38.514 38.487 0.046 0.000 1.341 238 N HN 0.000 nan 8.380 nan 0.000 0.667