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 1dyl_1_B DATA FIRST_RESID 119 DATA SEQUENCE cIFEVKHEGK VTGYAcLVGD KVMKPAHVKG VIDNADLAKL AFKKSSKYDL DATA SEQUENCE ECAQIPVHMR SDASKYTHEK PEGHYNWHHG AVQYSGGRFT IPTGAGKPGD DATA SEQUENCE SGRPIFDNKG RVVAIVLGGA NEGSRTALSV VTWNKDMVTR VTPEGSEEW 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 119 c HA 0.000 nan 4.570 nan 0.000 0.325 119 c C 0.000 174.044 174.090 -0.076 0.000 1.270 119 c CA 0.000 56.316 56.329 -0.022 0.000 1.963 119 c CB 0.000 42.567 42.510 0.096 0.000 2.134 120 I N 2.870 123.370 120.570 -0.116 0.000 2.556 120 I HA 0.552 4.722 4.170 0.000 0.000 0.284 120 I C -0.487 175.507 176.117 -0.205 0.000 1.114 120 I CA 0.558 61.837 61.300 -0.036 0.000 1.418 120 I CB -0.145 37.837 38.000 -0.030 0.000 1.394 120 I HN 0.186 nan 8.210 nan 0.000 0.552 121 F N 3.928 123.976 119.950 0.162 0.000 2.557 121 F HA 0.353 4.880 4.527 0.000 0.000 0.316 121 F C 0.140 175.988 175.800 0.079 0.000 1.141 121 F CA -0.957 57.107 58.000 0.107 0.000 0.922 121 F CB 1.629 40.675 39.000 0.077 0.000 1.194 121 F HN 0.546 nan 8.300 nan 0.000 0.443 122 E N 1.970 122.259 120.200 0.150 0.000 2.338 122 E HA 0.413 4.763 4.350 0.000 0.000 0.272 122 E C -1.104 175.424 176.600 -0.120 0.000 1.029 122 E CA -0.583 55.709 56.400 -0.181 0.000 0.872 122 E CB 1.808 31.311 29.700 -0.329 0.000 1.015 122 E HN 0.310 nan 8.360 nan 0.000 0.417 123 V N 4.147 123.939 119.914 -0.203 0.000 2.304 123 V HA 0.120 4.240 4.120 0.000 0.000 0.262 123 V C 0.181 176.202 176.094 -0.121 0.000 1.061 123 V CA -0.432 61.790 62.300 -0.130 0.000 0.872 123 V CB 0.066 31.813 31.823 -0.128 0.000 1.077 123 V HN 0.597 nan 8.190 nan 0.000 0.480 124 K N 2.509 122.865 120.400 -0.074 0.000 2.154 124 K HA 0.424 4.744 4.320 0.000 0.000 0.264 124 K C -0.431 176.197 176.600 0.046 0.000 1.008 124 K CA -0.535 55.733 56.287 -0.031 0.000 0.937 124 K CB 0.617 33.100 32.500 -0.028 0.000 1.002 124 K HN 0.663 nan 8.250 nan 0.000 0.469 125 H N 2.037 121.068 119.070 -0.065 0.000 3.092 125 H HA 0.121 4.677 4.556 0.000 0.000 0.308 125 H C -1.188 174.117 175.328 -0.038 0.000 1.047 125 H CA -0.537 55.480 56.048 -0.052 0.000 1.466 125 H CB 0.063 29.794 29.762 -0.051 0.000 1.597 125 H HN 0.746 nan 8.280 nan 0.000 0.512 126 E N 3.659 123.763 120.200 -0.160 0.000 2.297 126 E HA -0.251 4.099 4.350 0.000 0.000 0.228 126 E C 0.896 177.411 176.600 -0.141 0.000 1.213 126 E CA 0.904 57.178 56.400 -0.209 0.000 0.712 126 E CB -1.300 28.169 29.700 -0.385 0.000 1.202 126 E HN 1.199 nan 8.360 nan 0.000 0.376 127 G N -0.138 108.616 108.800 -0.076 0.000 2.212 127 G HA2 -0.376 3.584 3.960 0.000 0.000 0.266 127 G HA3 -0.376 3.584 3.960 0.000 0.000 0.266 127 G C 0.273 175.142 174.900 -0.051 0.000 0.978 127 G CA 0.855 45.923 45.100 -0.054 0.000 0.632 127 G HN 0.206 nan 8.290 nan 0.000 0.537 128 K N 0.886 121.249 120.400 -0.062 0.000 2.263 128 K HA 0.593 4.913 4.320 0.000 0.000 0.272 128 K C 0.412 176.996 176.600 -0.026 0.000 1.033 128 K CA -0.491 55.771 56.287 -0.042 0.000 0.884 128 K CB 1.629 34.100 32.500 -0.049 0.000 1.107 128 K HN 0.135 nan 8.250 nan 0.000 0.460 129 V N 4.064 123.951 119.914 -0.046 0.000 2.450 129 V HA 0.009 4.129 4.120 0.000 0.000 0.281 129 V C 1.239 177.286 176.094 -0.078 0.000 1.019 129 V CA 0.468 62.709 62.300 -0.097 0.000 1.062 129 V CB 0.446 32.184 31.823 -0.141 0.000 0.979 129 V HN 1.009 nan 8.190 nan 0.000 0.477 130 T N 0.757 115.261 114.554 -0.084 0.000 3.023 130 T HA 0.550 4.900 4.350 0.000 0.000 0.253 130 T C 0.698 175.372 174.700 -0.044 0.000 1.038 130 T CA 0.398 62.478 62.100 -0.034 0.000 0.962 130 T CB 0.673 69.544 68.868 0.005 0.000 1.018 130 T HN 1.111 nan 8.240 nan 0.000 0.521 131 G N -0.372 108.334 108.800 -0.156 0.000 2.335 131 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 131 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 131 G C -2.281 172.416 174.900 -0.339 0.000 1.261 131 G CA -0.977 44.083 45.100 -0.068 0.000 0.871 131 G HN 0.151 nan 8.290 nan 0.000 0.491 132 Y N -0.892 119.421 120.300 0.021 0.000 2.669 132 Y HA 0.807 5.357 4.550 0.000 0.000 0.335 132 Y C 0.278 176.213 175.900 0.059 0.000 1.116 132 Y CA -0.352 57.772 58.100 0.040 0.000 1.081 132 Y CB 2.493 40.970 38.460 0.029 0.000 1.297 132 Y HN 1.104 nan 8.280 nan 0.000 0.484 133 A N 0.634 123.616 122.820 0.270 0.000 2.442 133 A HA 0.565 4.885 4.320 0.000 0.000 0.284 133 A C -1.454 176.312 177.584 0.303 0.000 1.058 133 A CA -0.635 51.545 52.037 0.239 0.000 0.738 133 A CB 0.392 19.513 19.000 0.203 0.000 1.242 133 A HN 0.823 nan 8.150 nan 0.000 0.421 134 c N 3.532 122.276 118.600 0.240 0.000 2.370 134 c HA 0.740 5.310 4.570 0.000 0.000 0.354 134 c C -0.041 174.189 174.090 0.233 0.000 1.218 134 c CA -0.655 55.808 56.329 0.223 0.000 2.154 134 c CB -0.079 42.534 42.510 0.173 0.000 2.391 134 c HN 0.715 nan 8.230 nan 0.000 0.540 135 L N 6.368 127.729 121.223 0.229 0.000 2.314 135 L HA 0.361 4.701 4.340 0.000 0.000 0.275 135 L C -0.416 176.535 176.870 0.134 0.000 1.068 135 L CA -0.349 54.602 54.840 0.184 0.000 0.894 135 L CB 0.452 42.639 42.059 0.213 0.000 1.275 135 L HN 0.481 nan 8.230 nan 0.000 0.432 136 V N 1.697 121.681 119.914 0.117 0.000 2.288 136 V HA 0.711 4.831 4.120 0.000 0.000 0.266 136 V C 1.025 177.113 176.094 -0.010 0.000 1.048 136 V CA 0.164 62.512 62.300 0.080 0.000 0.842 136 V CB 0.035 31.939 31.823 0.136 0.000 1.064 136 V HN 1.026 nan 8.190 nan 0.000 0.472 137 G N 4.729 113.549 108.800 0.034 0.000 3.127 137 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 137 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 137 G C 0.473 175.381 174.900 0.013 0.000 1.491 137 G CA 0.435 45.556 45.100 0.034 0.000 1.029 137 G HN 0.831 nan 8.290 nan 0.000 0.582 138 D N 0.894 121.283 120.400 -0.018 0.000 2.500 138 D HA 0.237 4.877 4.640 0.000 0.000 0.217 138 D C 0.617 176.901 176.300 -0.027 0.000 1.159 138 D CA 0.277 54.269 54.000 -0.014 0.000 0.828 138 D CB 0.750 41.542 40.800 -0.013 0.000 1.039 138 D HN 0.556 nan 8.370 nan 0.000 0.512 139 K N 0.440 120.823 120.400 -0.028 0.000 2.281 139 K HA 0.573 4.893 4.320 0.000 0.000 0.242 139 K C -0.974 175.631 176.600 0.010 0.000 0.971 139 K CA -0.934 55.336 56.287 -0.028 0.000 0.834 139 K CB 3.394 35.878 32.500 -0.027 0.000 1.181 139 K HN -0.208 nan 8.250 nan 0.000 0.435 140 V N 3.636 123.548 119.914 -0.003 0.000 2.347 140 V HA 0.329 4.449 4.120 0.000 0.000 0.280 140 V C -0.158 176.020 176.094 0.141 0.000 1.021 140 V CA -0.568 61.776 62.300 0.073 0.000 0.847 140 V CB 0.980 32.827 31.823 0.039 0.000 0.990 140 V HN 0.664 nan 8.190 nan 0.000 0.444 141 M N 4.636 124.339 119.600 0.172 0.000 2.478 141 M HA 0.627 5.107 4.480 0.000 0.000 0.327 141 M C -0.451 175.962 176.300 0.188 0.000 1.187 141 M CA -0.597 54.807 55.300 0.173 0.000 1.022 141 M CB 1.918 34.596 32.600 0.130 0.000 1.629 141 M HN 0.501 nan 8.290 nan 0.000 0.461 142 K N 2.406 122.895 120.400 0.148 0.000 2.561 142 K HA 0.444 4.764 4.320 0.000 0.000 0.254 142 K C -2.971 173.644 176.600 0.024 0.000 0.942 142 K CA -1.450 54.881 56.287 0.073 0.000 0.818 142 K CB 2.584 35.090 32.500 0.010 0.000 1.306 142 K HN 0.193 nan 8.250 nan 0.000 0.435 143 P HA 0.071 nan 4.420 nan 0.000 0.271 143 P C 0.127 177.381 177.300 -0.077 0.000 1.233 143 P CA 0.069 63.163 63.100 -0.009 0.000 0.764 143 P CB 1.198 32.883 31.700 -0.026 0.000 0.825 144 A N 4.853 127.675 122.820 0.005 0.000 1.903 144 A HA -0.270 4.050 4.320 0.000 0.000 0.219 144 A C 1.958 179.514 177.584 -0.048 0.000 1.191 144 A CA 1.985 54.011 52.037 -0.018 0.000 0.638 144 A CB -1.805 17.212 19.000 0.029 0.000 0.823 144 A HN 0.767 nan 8.150 nan 0.000 0.451 145 H N -0.623 118.429 119.070 -0.029 0.000 2.492 145 H HA -0.010 4.546 4.556 0.000 0.000 0.296 145 H C 0.321 175.628 175.328 -0.035 0.000 1.095 145 H CA 1.238 57.268 56.048 -0.030 0.000 1.281 145 H CB -1.389 28.360 29.762 -0.020 0.000 1.374 145 H HN 0.212 nan 8.280 nan 0.000 0.545 146 V N 2.637 122.261 119.914 -0.483 0.000 2.479 146 V HA 0.015 4.135 4.120 0.000 0.000 0.281 146 V C 0.577 176.537 176.094 -0.223 0.000 1.031 146 V CA -0.230 61.862 62.300 -0.346 0.000 1.038 146 V CB 0.669 32.293 31.823 -0.333 0.000 0.981 146 V HN 0.156 nan 8.190 nan 0.000 0.478 147 K N 3.366 123.648 120.400 -0.198 0.000 2.295 147 K HA 0.584 4.904 4.320 0.000 0.000 0.270 147 K C 0.543 176.976 176.600 -0.278 0.000 1.011 147 K CA 1.381 57.490 56.287 -0.298 0.000 0.953 147 K CB 0.675 32.950 32.500 -0.375 0.000 0.956 147 K HN 1.157 nan 8.250 nan 0.000 0.477 148 G N -0.461 108.140 108.800 -0.332 0.000 2.525 148 G HA2 -0.002 3.958 3.960 0.000 0.000 0.685 148 G HA3 -0.002 3.958 3.960 0.000 0.000 0.685 148 G C -1.130 173.690 174.900 -0.133 0.000 1.290 148 G CA -0.611 44.401 45.100 -0.147 0.000 0.915 148 G HN 0.891 nan 8.290 nan 0.000 0.548 149 V N -1.976 117.891 119.914 -0.079 0.000 2.960 149 V HA 0.824 4.944 4.120 0.000 0.000 0.315 149 V C 0.910 176.955 176.094 -0.082 0.000 1.087 149 V CA -1.394 60.847 62.300 -0.099 0.000 0.982 149 V CB 1.758 33.544 31.823 -0.062 0.000 1.039 149 V HN 0.973 nan 8.190 nan 0.000 0.437 150 I N 1.620 122.135 120.570 -0.091 0.000 2.598 150 I HA 0.086 4.256 4.170 0.000 0.000 0.284 150 I C 0.669 176.768 176.117 -0.029 0.000 1.140 150 I CA 0.340 61.608 61.300 -0.052 0.000 1.420 150 I CB 0.319 38.290 38.000 -0.049 0.000 1.387 150 I HN 0.790 nan 8.210 nan 0.000 0.553 151 D N 6.300 126.701 120.400 0.002 0.000 2.841 151 D HA -0.022 4.618 4.640 0.000 0.000 0.244 151 D C -0.055 176.265 176.300 0.033 0.000 1.228 151 D CA 0.372 54.383 54.000 0.019 0.000 0.872 151 D CB -0.181 40.637 40.800 0.030 0.000 1.082 151 D HN 0.452 nan 8.370 nan 0.000 0.457 152 N N -0.343 118.339 118.700 -0.030 0.000 2.480 152 N HA 0.225 4.965 4.740 0.000 0.000 0.289 152 N C 0.781 176.253 175.510 -0.065 0.000 1.073 152 N CA -0.423 52.583 53.050 -0.074 0.000 0.885 152 N CB 1.519 39.816 38.487 -0.317 0.000 1.421 152 N HN 0.005 nan 8.380 nan 0.000 0.503 153 A N 4.073 126.882 122.820 -0.019 0.000 1.870 153 A HA -0.274 4.046 4.320 0.000 0.000 0.219 153 A C 1.369 178.951 177.584 -0.003 0.000 1.224 153 A CA 2.360 54.395 52.037 -0.002 0.000 0.650 153 A CB -0.783 18.225 19.000 0.014 0.000 0.836 153 A HN 0.831 nan 8.150 nan 0.000 0.454 154 D N -0.423 119.978 120.400 0.003 0.000 2.116 154 D HA -0.153 4.487 4.640 0.000 0.000 0.193 154 D C 1.655 177.949 176.300 -0.009 0.000 0.998 154 D CA 1.224 55.239 54.000 0.025 0.000 0.836 154 D CB -0.357 40.499 40.800 0.093 0.000 0.951 154 D HN 0.264 nan 8.370 nan 0.000 0.449 155 L N 0.451 121.627 121.223 -0.077 0.000 2.131 155 L HA -0.002 4.338 4.340 0.000 0.000 0.210 155 L C 2.305 179.241 176.870 0.109 0.000 1.092 155 L CA 1.156 55.967 54.840 -0.049 0.000 0.759 155 L CB -1.196 40.748 42.059 -0.191 0.000 0.903 155 L HN 0.024 nan 8.230 nan 0.000 0.435 156 A N -0.941 121.915 122.820 0.059 0.000 1.930 156 A HA -0.154 4.166 4.320 0.000 0.000 0.217 156 A C 2.071 179.724 177.584 0.115 0.000 1.175 156 A CA 1.157 53.243 52.037 0.082 0.000 0.627 156 A CB -0.311 18.699 19.000 0.018 0.000 0.815 156 A HN 0.268 nan 8.150 nan 0.000 0.443 157 K N -0.011 120.431 120.400 0.071 0.000 2.504 157 K HA 0.128 4.448 4.320 0.000 0.000 0.195 157 K C 0.475 177.111 176.600 0.060 0.000 1.036 157 K CA 0.095 56.416 56.287 0.057 0.000 0.984 157 K CB -0.559 31.958 32.500 0.030 0.000 0.788 157 K HN 0.488 nan 8.250 nan 0.000 0.488 158 L N 0.488 121.754 121.223 0.071 0.000 2.475 158 L HA 0.150 4.490 4.340 0.000 0.000 0.253 158 L C 0.522 177.387 176.870 -0.008 0.000 1.198 158 L CA -0.662 54.159 54.840 -0.033 0.000 0.814 158 L CB 0.256 42.184 42.059 -0.217 0.000 1.134 158 L HN -0.067 nan 8.230 nan 0.000 0.478 159 A N 1.315 124.074 122.820 -0.102 0.000 2.391 159 A HA 0.479 4.799 4.320 0.000 0.000 0.316 159 A C -0.801 176.717 177.584 -0.109 0.000 1.381 159 A CA -0.265 51.748 52.037 -0.041 0.000 0.998 159 A CB -0.632 18.344 19.000 -0.040 0.000 1.147 159 A HN 0.401 nan 8.150 nan 0.000 0.545 160 F N 1.932 121.877 119.950 -0.008 0.000 2.411 160 F HA 0.351 4.878 4.527 0.000 0.000 0.350 160 F C 0.835 176.634 175.800 -0.002 0.000 1.114 160 F CA 0.208 58.204 58.000 -0.006 0.000 1.135 160 F CB 1.462 40.456 39.000 -0.011 0.000 1.120 160 F HN 0.488 nan 8.300 nan 0.000 0.495 161 K N 4.527 125.020 120.400 0.156 0.000 2.185 161 K HA 0.311 4.631 4.320 0.000 0.000 0.269 161 K C -0.802 175.872 176.600 0.124 0.000 0.987 161 K CA -0.731 55.618 56.287 0.102 0.000 0.865 161 K CB 0.960 33.492 32.500 0.054 0.000 1.090 161 K HN 0.568 nan 8.250 nan 0.000 0.450 162 K N 2.407 122.861 120.400 0.090 0.000 2.274 162 K HA 0.185 4.505 4.320 0.000 0.000 0.262 162 K C -1.387 175.245 176.600 0.054 0.000 0.961 162 K CA -0.417 55.915 56.287 0.075 0.000 0.833 162 K CB 1.791 34.320 32.500 0.049 0.000 1.102 162 K HN 0.495 nan 8.250 nan 0.000 0.436 163 S N 1.802 117.541 115.700 0.066 0.000 2.456 163 S HA 0.159 4.629 4.470 0.000 0.000 0.316 163 S C 0.737 175.345 174.600 0.012 0.000 1.089 163 S CA -0.675 57.548 58.200 0.039 0.000 1.101 163 S CB 1.086 64.344 63.200 0.097 0.000 0.995 163 S HN 0.684 nan 8.310 nan 0.000 0.468 164 S N 4.593 120.274 115.700 -0.032 0.000 2.496 164 S HA 0.029 4.499 4.470 0.000 0.000 0.224 164 S C 1.644 176.194 174.600 -0.083 0.000 0.996 164 S CA 0.163 58.340 58.200 -0.038 0.000 0.927 164 S CB -0.182 62.994 63.200 -0.040 0.000 0.774 164 S HN 0.771 nan 8.310 nan 0.000 0.524 165 K N 0.693 120.988 120.400 -0.175 0.000 2.025 165 K HA -0.066 4.254 4.320 0.000 0.000 0.207 165 K C 0.928 177.348 176.600 -0.300 0.000 1.049 165 K CA 1.319 57.408 56.287 -0.329 0.000 0.933 165 K CB -0.223 31.912 32.500 -0.609 0.000 0.714 165 K HN 0.417 nan 8.250 nan 0.000 0.438 166 Y N 0.818 121.092 120.300 -0.042 0.000 2.457 166 Y HA 0.112 4.662 4.550 0.000 0.000 0.263 166 Y C 0.014 175.882 175.900 -0.053 0.000 1.164 166 Y CA -0.060 58.003 58.100 -0.061 0.000 1.274 166 Y CB 0.045 38.462 38.460 -0.071 0.000 1.097 166 Y HN 0.250 nan 8.280 nan 0.000 0.523 167 D N 0.137 120.589 120.400 0.088 0.000 2.708 167 D HA -0.199 4.441 4.640 0.000 0.000 0.236 167 D C -0.884 175.476 176.300 0.100 0.000 1.146 167 D CA 0.484 54.533 54.000 0.082 0.000 0.662 167 D CB -1.119 39.718 40.800 0.062 0.000 1.059 167 D HN 0.190 nan 8.370 nan 0.000 0.428 168 L N 0.421 121.705 121.223 0.102 0.000 2.256 168 L HA 0.725 5.065 4.340 0.000 0.000 0.261 168 L C -0.167 176.756 176.870 0.089 0.000 1.022 168 L CA -0.473 54.419 54.840 0.086 0.000 0.828 168 L CB 1.877 43.986 42.059 0.083 0.000 1.374 168 L HN 0.130 nan 8.230 nan 0.000 0.436 169 E N 0.512 120.777 120.200 0.108 0.000 2.850 169 E HA 0.262 4.612 4.350 0.000 0.000 0.368 169 E C -1.447 175.344 176.600 0.319 0.000 1.116 169 E CA -0.374 56.123 56.400 0.162 0.000 0.787 169 E CB 0.437 30.174 29.700 0.061 0.000 1.561 169 E HN 0.736 nan 8.360 nan 0.000 0.381 170 C N 0.656 120.090 119.300 0.225 0.000 2.422 170 C HA 0.999 5.459 4.460 0.000 0.000 0.364 170 C C 0.558 175.531 174.990 -0.028 0.000 1.251 170 C CA -0.561 58.552 59.018 0.158 0.000 2.441 170 C CB 0.624 28.404 27.740 0.067 0.000 2.393 170 C HN 0.646 nan 8.230 nan 0.000 0.606 171 A N 0.773 123.440 122.820 -0.255 0.000 2.465 171 A HA 0.500 4.820 4.320 0.000 0.000 0.292 171 A C -0.690 176.720 177.584 -0.290 0.000 1.041 171 A CA -0.217 51.515 52.037 -0.509 0.000 0.718 171 A CB 0.867 19.048 19.000 -1.366 0.000 1.266 171 A HN 0.856 nan 8.150 nan 0.000 0.403 172 Q N 2.609 122.292 119.800 -0.195 0.000 2.244 172 Q HA 0.120 4.461 4.340 0.000 0.000 0.278 172 Q C 0.040 175.972 176.000 -0.112 0.000 1.093 172 Q CA 0.359 56.091 55.803 -0.119 0.000 0.916 172 Q CB 0.064 28.754 28.738 -0.080 0.000 1.159 172 Q HN 0.675 nan 8.270 nan 0.000 0.384 173 I N 7.547 128.068 120.570 -0.081 0.000 2.919 173 I HA -0.106 4.064 4.170 0.000 0.000 0.303 173 I C -1.669 174.425 176.117 -0.038 0.000 1.221 173 I CA -0.844 60.418 61.300 -0.062 0.000 1.444 173 I CB -0.003 37.977 38.000 -0.032 0.000 1.331 173 I HN 0.403 nan 8.210 nan 0.000 0.572 174 P HA 0.066 nan 4.420 nan 0.000 0.274 174 P C 0.909 178.249 177.300 0.066 0.000 1.231 174 P CA -0.355 62.774 63.100 0.049 0.000 0.790 174 P CB 1.169 32.952 31.700 0.138 0.000 0.951 175 V N 1.884 121.865 119.914 0.112 0.000 2.282 175 V HA -0.286 3.834 4.120 0.000 0.000 0.249 175 V C 2.524 178.689 176.094 0.118 0.000 1.057 175 V CA 2.439 64.796 62.300 0.094 0.000 1.032 175 V CB -2.171 29.699 31.823 0.078 0.000 0.645 175 V HN 0.719 nan 8.190 nan 0.000 0.447 176 H N -0.183 118.892 119.070 0.008 0.000 2.518 176 H HA -0.020 4.536 4.556 0.000 0.000 0.289 176 H C 1.756 177.102 175.328 0.030 0.000 1.051 176 H CA 1.516 57.574 56.048 0.016 0.000 1.280 176 H CB -0.463 29.308 29.762 0.014 0.000 1.380 176 H HN 0.427 nan 8.280 nan 0.000 0.566 177 M N 0.322 119.697 119.600 -0.375 0.000 2.465 177 M HA 0.164 4.644 4.480 0.000 0.000 0.249 177 M C 1.830 178.088 176.300 -0.070 0.000 1.130 177 M CA 0.073 55.219 55.300 -0.256 0.000 1.067 177 M CB 0.274 32.699 32.600 -0.293 0.000 1.394 177 M HN 0.139 nan 8.290 nan 0.000 0.483 178 R N 0.673 121.149 120.500 -0.039 0.000 2.249 178 R HA -0.099 4.241 4.340 0.000 0.000 0.230 178 R C 2.376 178.683 176.300 0.012 0.000 1.121 178 R CA 1.700 57.799 56.100 -0.001 0.000 0.997 178 R CB -0.442 29.862 30.300 0.007 0.000 0.867 178 R HN 0.428 nan 8.270 nan 0.000 0.465 179 S N 0.753 116.459 115.700 0.010 0.000 2.406 179 S HA -0.101 4.369 4.470 0.000 0.000 0.228 179 S C 1.143 175.756 174.600 0.022 0.000 1.020 179 S CA 1.034 59.244 58.200 0.017 0.000 0.965 179 S CB 0.046 63.258 63.200 0.020 0.000 0.798 179 S HN 0.267 nan 8.310 nan 0.000 0.488 180 D N 2.218 122.636 120.400 0.029 0.000 2.328 180 D HA 0.338 4.978 4.640 0.000 0.000 0.221 180 D C 0.451 176.785 176.300 0.058 0.000 1.072 180 D CA 0.299 54.324 54.000 0.042 0.000 0.850 180 D CB 0.175 41.014 40.800 0.065 0.000 0.922 180 D HN 0.547 nan 8.370 nan 0.000 0.516 181 A N 0.895 123.747 122.820 0.053 0.000 2.409 181 A HA 0.303 4.623 4.320 0.000 0.000 0.262 181 A C 0.567 178.186 177.584 0.057 0.000 1.113 181 A CA -0.173 51.902 52.037 0.063 0.000 0.790 181 A CB 0.942 19.970 19.000 0.047 0.000 1.046 181 A HN 0.040 nan 8.150 nan 0.000 0.496 182 S N 0.888 116.633 115.700 0.076 0.000 2.669 182 S HA 0.438 4.908 4.470 0.000 0.000 0.270 182 S C 0.118 174.762 174.600 0.072 0.000 1.225 182 S CA -0.646 57.600 58.200 0.077 0.000 0.991 182 S CB 0.341 63.610 63.200 0.115 0.000 0.987 182 S HN 0.651 nan 8.310 nan 0.000 0.552 183 K N 1.537 121.970 120.400 0.055 0.000 2.123 183 K HA 0.447 4.767 4.320 0.000 0.000 0.259 183 K C -1.020 175.587 176.600 0.012 0.000 0.960 183 K CA -0.695 55.606 56.287 0.025 0.000 0.872 183 K CB 0.955 33.437 32.500 -0.029 0.000 1.079 183 K HN 0.647 nan 8.250 nan 0.000 0.440 184 Y N -1.843 118.296 120.300 -0.269 0.000 2.659 184 Y HA 0.778 5.328 4.550 0.000 0.000 0.333 184 Y C -0.523 175.167 175.900 -0.350 0.000 1.064 184 Y CA -1.081 56.732 58.100 -0.479 0.000 1.141 184 Y CB 2.003 39.730 38.460 -1.221 0.000 1.316 184 Y HN 0.649 nan 8.280 nan 0.000 0.509 185 T N -0.129 114.165 114.554 -0.434 0.000 2.886 185 T HA 0.217 4.567 4.350 0.000 0.000 0.330 185 T C -0.387 174.388 174.700 0.125 0.000 1.488 185 T CA -0.308 61.651 62.100 -0.234 0.000 1.054 185 T CB 0.498 69.295 68.868 -0.118 0.000 1.348 185 T HN 1.045 nan 8.240 nan 0.000 0.489 186 H N 1.620 120.683 119.070 -0.012 0.000 2.547 186 H HA 0.352 4.908 4.556 0.000 0.000 0.272 186 H C 0.282 175.657 175.328 0.077 0.000 0.971 186 H CA 0.028 56.148 56.048 0.120 0.000 1.245 186 H CB -0.040 29.791 29.762 0.115 0.000 1.440 186 H HN 0.603 nan 8.280 nan 0.000 0.540 187 E N 2.819 122.678 120.200 -0.568 0.000 2.168 187 E HA 0.012 4.362 4.350 0.000 0.000 0.254 187 E C -0.233 176.309 176.600 -0.097 0.000 1.228 187 E CA 0.119 56.280 56.400 -0.398 0.000 0.956 187 E CB 0.102 29.622 29.700 -0.300 0.000 1.031 187 E HN 0.587 nan 8.360 nan 0.000 0.441 188 K N 3.188 123.569 120.400 -0.032 0.000 2.646 188 K HA 0.363 4.683 4.320 0.000 0.000 0.210 188 K C -2.704 174.033 176.600 0.229 0.000 1.020 188 K CA -1.690 54.608 56.287 0.018 0.000 1.040 188 K CB 1.139 33.471 32.500 -0.280 0.000 1.253 188 K HN 0.077 nan 8.250 nan 0.000 0.532 189 P HA 0.068 nan 4.420 nan 0.000 0.274 189 P C -0.469 177.029 177.300 0.331 0.000 1.237 189 P CA -0.238 63.000 63.100 0.230 0.000 0.793 189 P CB 0.902 32.683 31.700 0.136 0.000 0.977 190 E N 0.002 120.288 120.200 0.143 0.000 2.437 190 E HA 0.339 4.689 4.350 0.000 0.000 0.263 190 E C 0.716 177.360 176.600 0.072 0.000 1.030 190 E CA 0.857 57.272 56.400 0.026 0.000 0.934 190 E CB 0.150 29.790 29.700 -0.100 0.000 0.943 190 E HN 0.782 nan 8.360 nan 0.000 0.444 191 G N 1.923 110.741 108.800 0.031 0.000 2.334 191 G HA2 -0.026 3.934 3.960 0.000 0.000 0.249 191 G HA3 -0.026 3.934 3.960 0.000 0.000 0.249 191 G C -1.650 173.129 174.900 -0.203 0.000 1.327 191 G CA -0.913 44.170 45.100 -0.028 0.000 0.979 191 G HN 0.550 nan 8.290 nan 0.000 0.471 192 H N -0.732 118.198 119.070 -0.233 0.000 2.524 192 H HA 0.764 5.320 4.556 0.000 0.000 0.353 192 H C -0.966 174.069 175.328 -0.488 0.000 1.136 192 H CA -0.147 55.788 56.048 -0.188 0.000 1.193 192 H CB 1.519 31.251 29.762 -0.050 0.000 1.558 192 H HN 0.493 nan 8.280 nan 0.000 0.515 193 Y N 0.381 120.816 120.300 0.224 0.000 2.621 193 Y HA 0.371 4.921 4.550 0.000 0.000 0.334 193 Y C 0.197 176.278 175.900 0.301 0.000 1.074 193 Y CA -1.000 57.250 58.100 0.250 0.000 1.149 193 Y CB 1.404 40.012 38.460 0.246 0.000 1.302 193 Y HN 0.596 nan 8.280 nan 0.000 0.501 194 N N 1.124 120.140 118.700 0.528 0.000 2.370 194 N HA 0.286 5.026 4.740 0.000 0.000 0.303 194 N C -1.290 174.529 175.510 0.514 0.000 1.103 194 N CA -0.456 52.908 53.050 0.523 0.000 0.848 194 N CB 2.464 41.296 38.487 0.576 0.000 1.235 194 N HN 0.780 nan 8.380 nan 0.000 0.496 195 W N 1.793 123.185 121.300 0.154 0.000 2.961 195 W HA 0.292 4.952 4.660 0.000 0.000 0.368 195 W C 0.420 176.942 176.519 0.005 0.000 1.213 195 W CA -0.363 56.963 57.345 -0.031 0.000 1.173 195 W CB -0.056 29.401 29.460 -0.004 0.000 1.487 195 W HN 0.592 nan 8.180 nan 0.000 0.585 196 H N 0.464 119.174 119.070 -0.600 0.000 2.352 196 H HA -0.132 4.424 4.556 0.000 0.000 0.299 196 H C 0.078 174.785 175.328 -1.036 0.000 1.097 196 H CA 2.403 57.932 56.048 -0.866 0.000 1.311 196 H CB 0.057 29.123 29.762 -1.160 0.000 1.377 196 H HN 0.388 nan 8.280 nan 0.000 0.504 197 H N -0.082 118.282 119.070 -1.177 0.000 2.595 197 H HA 0.286 4.842 4.556 0.000 0.000 0.264 197 H C 1.059 176.355 175.328 -0.054 0.000 1.503 197 H CA 0.204 55.893 56.048 -0.598 0.000 1.142 197 H CB 0.118 29.588 29.762 -0.486 0.000 1.554 197 H HN 0.676 nan 8.280 nan 0.000 0.501 198 G N 0.664 109.491 108.800 0.045 0.000 2.509 198 G HA2 -0.230 3.730 3.960 0.000 0.000 0.259 198 G HA3 -0.230 3.730 3.960 0.000 0.000 0.259 198 G C 0.248 175.408 174.900 0.433 0.000 1.169 198 G CA -0.391 44.844 45.100 0.225 0.000 0.953 198 G HN 0.747 nan 8.290 nan 0.000 0.563 199 A N -1.072 121.971 122.820 0.371 0.000 2.287 199 A HA 0.749 5.069 4.320 0.000 0.000 0.273 199 A C -0.001 177.804 177.584 0.367 0.000 1.091 199 A CA 0.515 52.779 52.037 0.378 0.000 0.817 199 A CB 1.307 20.510 19.000 0.339 0.000 1.069 199 A HN 1.920 nan 8.150 nan 0.000 0.492 200 V N 1.892 121.998 119.914 0.320 0.000 2.532 200 V HA 0.224 4.344 4.120 0.000 0.000 0.294 200 V C -0.390 175.781 176.094 0.129 0.000 1.036 200 V CA -0.695 61.728 62.300 0.205 0.000 0.876 200 V CB 1.384 33.313 31.823 0.178 0.000 1.012 200 V HN 0.945 nan 8.190 nan 0.000 0.432 201 Q N 2.815 122.615 119.800 -0.001 0.000 2.314 201 Q HA 0.295 4.635 4.340 0.000 0.000 0.258 201 Q C -1.642 174.288 176.000 -0.115 0.000 0.954 201 Q CA -0.149 55.472 55.803 -0.302 0.000 0.890 201 Q CB 1.524 30.190 28.738 -0.121 0.000 1.210 201 Q HN 0.729 nan 8.270 nan 0.000 0.410 202 Y N 2.192 122.298 120.300 -0.323 0.000 2.349 202 Y HA 0.344 4.894 4.550 0.000 0.000 0.324 202 Y C -1.351 174.387 175.900 -0.270 0.000 1.005 202 Y CA -0.636 57.235 58.100 -0.382 0.000 1.240 202 Y CB 0.830 39.026 38.460 -0.441 0.000 1.117 202 Y HN 0.529 nan 8.280 nan 0.000 0.463 203 S N 2.486 117.724 115.700 -0.770 0.000 2.543 203 S HA 0.600 5.070 4.470 0.000 0.000 0.273 203 S C 0.067 174.369 174.600 -0.496 0.000 1.152 203 S CA -0.584 57.247 58.200 -0.616 0.000 0.910 203 S CB 1.138 64.154 63.200 -0.306 0.000 1.105 203 S HN 1.750 nan 8.310 nan 0.000 0.465 204 G N 0.789 109.336 108.800 -0.423 0.000 2.182 204 G HA2 0.253 4.213 3.960 0.000 0.000 0.248 204 G HA3 0.253 4.213 3.960 0.000 0.000 0.248 204 G C 1.273 176.036 174.900 -0.229 0.000 1.042 204 G CA 0.542 45.492 45.100 -0.250 0.000 0.775 204 G HN 2.553 nan 8.290 nan 0.000 0.501 205 G N -1.386 107.204 108.800 -0.350 0.000 2.203 205 G HA2 -0.293 3.667 3.960 0.000 0.000 0.263 205 G HA3 -0.293 3.667 3.960 0.000 0.000 0.263 205 G C 0.313 175.255 174.900 0.071 0.000 1.012 205 G CA 1.415 46.468 45.100 -0.079 0.000 0.749 205 G HN 1.100 nan 8.290 nan 0.000 0.512 206 R N -1.208 119.220 120.500 -0.120 0.000 2.621 206 R HA 0.660 5.000 4.340 0.000 0.000 0.292 206 R C -0.724 175.609 176.300 0.055 0.000 0.969 206 R CA -0.776 55.349 56.100 0.042 0.000 0.887 206 R CB 0.838 31.112 30.300 -0.043 0.000 1.180 206 R HN 0.028 nan 8.270 nan 0.000 0.450 207 F N 0.700 120.736 119.950 0.142 0.000 2.425 207 F HA 0.498 5.025 4.527 0.000 0.000 0.331 207 F C 0.421 176.221 175.800 -0.001 0.000 1.085 207 F CA -0.113 57.950 58.000 0.105 0.000 1.028 207 F CB 2.261 41.245 39.000 -0.028 0.000 1.177 207 F HN 0.396 nan 8.300 nan 0.000 0.487 208 T N 1.104 115.751 114.554 0.156 0.000 2.932 208 T HA 0.788 5.138 4.350 0.000 0.000 0.318 208 T C -0.904 173.845 174.700 0.081 0.000 1.265 208 T CA -0.806 61.346 62.100 0.086 0.000 1.036 208 T CB 1.763 70.665 68.868 0.057 0.000 1.209 208 T HN 0.597 nan 8.240 nan 0.000 0.484 209 I N -1.742 118.882 120.570 0.090 0.000 2.969 209 I HA 0.757 4.927 4.170 0.000 0.000 0.307 209 I C -3.015 173.192 176.117 0.150 0.000 1.149 209 I CA -3.242 58.135 61.300 0.129 0.000 1.008 209 I CB 2.538 40.612 38.000 0.123 0.000 1.232 209 I HN 0.309 nan 8.210 nan 0.000 0.435 210 P HA 0.038 nan 4.420 nan 0.000 0.271 210 P C -0.159 177.218 177.300 0.129 0.000 1.233 210 P CA 0.205 63.385 63.100 0.132 0.000 0.764 210 P CB 0.444 32.222 31.700 0.130 0.000 0.825 211 T N 3.633 118.253 114.554 0.110 0.000 2.709 211 T HA 0.192 4.542 4.350 0.000 0.000 0.269 211 T C 1.485 176.229 174.700 0.072 0.000 1.008 211 T CA 2.035 64.197 62.100 0.103 0.000 1.194 211 T CB -0.601 68.319 68.868 0.087 0.000 0.986 211 T HN 0.808 nan 8.240 nan 0.000 0.508 212 G N 2.208 111.038 108.800 0.050 0.000 2.255 212 G HA2 -0.132 3.828 3.960 0.000 0.000 0.196 212 G HA3 -0.132 3.828 3.960 0.000 0.000 0.196 212 G C 1.037 175.911 174.900 -0.043 0.000 0.998 212 G CA 0.165 45.260 45.100 -0.008 0.000 0.656 212 G HN 0.946 nan 8.290 nan 0.000 0.490 213 A N 0.328 123.165 122.820 0.028 0.000 1.930 213 A HA 0.580 4.900 4.320 0.000 0.000 0.215 213 A C 1.686 179.152 177.584 -0.196 0.000 1.176 213 A CA 2.045 54.102 52.037 0.033 0.000 0.632 213 A CB -0.250 18.930 19.000 0.299 0.000 0.819 213 A HN 1.763 nan 8.150 nan 0.000 0.445 214 G N 0.726 109.459 108.800 -0.110 0.000 2.384 214 G HA2 0.504 4.464 3.960 0.000 0.000 0.316 214 G HA3 0.504 4.464 3.960 0.000 0.000 0.316 214 G C -0.284 173.998 174.900 -1.030 0.000 1.160 214 G CA -0.505 44.327 45.100 -0.447 0.000 0.936 214 G HN 0.606 nan 8.290 nan 0.000 0.455 215 K N 2.393 122.264 120.400 -0.882 0.000 2.245 215 K HA 0.733 5.053 4.320 0.000 0.000 0.234 215 K C -2.895 173.204 176.600 -0.835 0.000 1.021 215 K CA -2.088 53.746 56.287 -0.754 0.000 0.898 215 K CB 1.720 33.994 32.500 -0.377 0.000 1.163 215 K HN 0.117 nan 8.250 nan 0.000 0.459 216 P HA 0.052 nan 4.420 nan 0.000 0.269 216 P C 0.221 177.522 177.300 0.001 0.000 1.215 216 P CA 0.818 63.867 63.100 -0.085 0.000 0.780 216 P CB 0.573 32.319 31.700 0.078 0.000 0.898 217 G N 1.290 110.187 108.800 0.160 0.000 2.163 217 G HA2 -0.164 3.796 3.960 0.000 0.000 0.213 217 G HA3 -0.164 3.796 3.960 0.000 0.000 0.213 217 G C 0.377 175.439 174.900 0.270 0.000 0.991 217 G CA -0.223 44.974 45.100 0.161 0.000 0.653 217 G HN 0.519 nan 8.290 nan 0.000 0.518 218 D N 0.878 121.458 120.400 0.301 0.000 2.424 218 D HA 0.284 4.924 4.640 0.000 0.000 0.220 218 D C 0.947 177.535 176.300 0.480 0.000 1.150 218 D CA 0.239 54.456 54.000 0.363 0.000 0.831 218 D CB 0.556 41.542 40.800 0.310 0.000 0.981 218 D HN 0.290 nan 8.370 nan 0.000 0.500 219 S N -0.965 115.001 115.700 0.444 0.000 2.593 219 S HA 0.396 4.866 4.470 0.000 0.000 0.269 219 S C 1.489 176.267 174.600 0.297 0.000 1.334 219 S CA 0.438 58.850 58.200 0.354 0.000 1.015 219 S CB 1.405 64.761 63.200 0.260 0.000 0.912 219 S HN 0.437 nan 8.310 nan 0.000 0.541 220 G N 1.696 110.619 108.800 0.206 0.000 2.184 220 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 220 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 220 G C 0.010 175.003 174.900 0.155 0.000 0.975 220 G CA 0.030 45.236 45.100 0.175 0.000 0.642 220 G HN 0.654 nan 8.290 nan 0.000 0.536 221 R N 1.231 121.814 120.500 0.139 0.000 2.441 221 R HA 0.441 4.781 4.340 0.000 0.000 0.284 221 R C -2.342 173.987 176.300 0.049 0.000 1.070 221 R CA -1.204 54.916 56.100 0.034 0.000 1.047 221 R CB 1.040 31.385 30.300 0.075 0.000 1.016 221 R HN 0.246 nan 8.270 nan 0.000 0.477 222 P HA 0.317 nan 4.420 nan 0.000 0.287 222 P C -0.616 176.506 177.300 -0.296 0.000 1.270 222 P CA -0.478 62.546 63.100 -0.126 0.000 0.844 222 P CB 1.195 32.840 31.700 -0.092 0.000 1.068 223 I N 3.212 123.646 120.570 -0.227 0.000 2.354 223 I HA 0.313 4.483 4.170 0.000 0.000 0.286 223 I C -0.046 176.055 176.117 -0.025 0.000 1.007 223 I CA -0.751 60.448 61.300 -0.169 0.000 1.167 223 I CB 0.337 38.199 38.000 -0.229 0.000 1.320 223 I HN 0.211 nan 8.210 nan 0.000 0.458 224 F N 3.229 123.313 119.950 0.224 0.000 2.594 224 F HA 0.713 5.240 4.527 0.000 0.000 0.335 224 F C -0.066 175.933 175.800 0.333 0.000 1.058 224 F CA -2.171 55.960 58.000 0.219 0.000 0.981 224 F CB -0.104 38.993 39.000 0.160 0.000 1.289 224 F HN 0.383 nan 8.300 nan 0.000 0.490 225 D N -0.748 119.978 120.400 0.543 0.000 2.478 225 D HA 0.199 4.839 4.640 0.000 0.000 0.269 225 D C 0.043 176.457 176.300 0.189 0.000 1.232 225 D CA -0.423 53.834 54.000 0.429 0.000 1.059 225 D CB 0.202 41.220 40.800 0.363 0.000 1.104 225 D HN 0.456 nan 8.370 nan 0.000 0.566 226 N N -1.401 117.355 118.700 0.094 0.000 2.550 226 N HA -0.025 4.715 4.740 0.000 0.000 0.186 226 N C 0.544 176.040 175.510 -0.024 0.000 1.110 226 N CA 0.546 53.605 53.050 0.016 0.000 0.912 226 N CB 0.032 38.520 38.487 0.002 0.000 0.968 226 N HN 0.346 nan 8.380 nan 0.000 0.448 227 K N -1.035 119.361 120.400 -0.007 0.000 2.372 227 K HA 0.229 4.549 4.320 0.000 0.000 0.200 227 K C 0.842 177.408 176.600 -0.056 0.000 1.022 227 K CA 0.290 56.560 56.287 -0.028 0.000 1.125 227 K CB 0.634 33.130 32.500 -0.007 0.000 0.855 227 K HN 0.171 nan 8.250 nan 0.000 0.524 228 G N 1.712 110.450 108.800 -0.103 0.000 2.336 228 G HA2 -0.319 3.641 3.960 0.000 0.000 0.233 228 G HA3 -0.319 3.641 3.960 0.000 0.000 0.233 228 G C -0.025 174.875 174.900 -0.001 0.000 1.053 228 G CA -0.229 44.771 45.100 -0.167 0.000 0.625 228 G HN 0.273 nan 8.290 nan 0.000 0.511 229 R N 0.496 121.025 120.500 0.049 0.000 2.566 229 R HA 0.373 4.713 4.340 0.000 0.000 0.273 229 R C 0.431 176.856 176.300 0.209 0.000 0.981 229 R CA 0.358 56.508 56.100 0.083 0.000 1.091 229 R CB 0.522 30.837 30.300 0.025 0.000 0.924 229 R HN 0.218 nan 8.270 nan 0.000 0.411 230 V N 4.597 124.634 119.914 0.205 0.000 2.408 230 V HA 0.008 4.128 4.120 0.000 0.000 0.267 230 V C 1.042 177.310 176.094 0.290 0.000 1.047 230 V CA -0.070 62.406 62.300 0.293 0.000 0.937 230 V CB 1.419 33.425 31.823 0.305 0.000 0.999 230 V HN 0.683 nan 8.190 nan 0.000 0.472 231 V N 4.290 124.353 119.914 0.249 0.000 2.878 231 V HA 0.401 4.521 4.120 0.000 0.000 0.250 231 V C 0.819 177.005 176.094 0.154 0.000 1.075 231 V CA 1.478 63.876 62.300 0.163 0.000 1.096 231 V CB 0.182 31.941 31.823 -0.106 0.000 0.724 231 V HN 0.998 nan 8.190 nan 0.000 0.467 232 A N -0.806 122.039 122.820 0.041 0.000 2.544 232 A HA 0.715 5.035 4.320 0.000 0.000 0.291 232 A C -1.737 175.708 177.584 -0.231 0.000 1.055 232 A CA -0.487 51.392 52.037 -0.263 0.000 0.651 232 A CB 0.963 19.523 19.000 -0.733 0.000 1.296 232 A HN 0.052 nan 8.150 nan 0.000 0.431 233 I N 1.007 121.386 120.570 -0.318 0.000 2.478 233 I HA 0.403 4.573 4.170 0.000 0.000 0.287 233 I C -0.397 175.604 176.117 -0.193 0.000 1.042 233 I CA -1.020 60.171 61.300 -0.181 0.000 1.067 233 I CB 1.983 39.915 38.000 -0.113 0.000 1.233 233 I HN 0.430 nan 8.210 nan 0.000 0.431 234 V N 6.847 126.693 119.914 -0.112 0.000 2.740 234 V HA 0.108 4.228 4.120 0.000 0.000 0.303 234 V C 0.878 176.977 176.094 0.009 0.000 1.054 234 V CA 0.284 62.534 62.300 -0.083 0.000 1.106 234 V CB 1.060 32.926 31.823 0.073 0.000 0.957 234 V HN 0.680 nan 8.190 nan 0.000 0.486 235 L N 2.568 123.753 121.223 -0.064 0.000 2.694 235 L HA 0.614 4.955 4.340 0.000 0.000 0.228 235 L C 0.979 177.776 176.870 -0.122 0.000 1.048 235 L CA 0.774 55.627 54.840 0.023 0.000 0.887 235 L CB 0.418 42.448 42.059 -0.048 0.000 1.265 235 L HN 0.859 nan 8.230 nan 0.000 0.492 236 G N -0.830 107.690 108.800 -0.467 0.000 2.341 236 G HA2 0.522 4.482 3.960 0.000 0.000 0.299 236 G HA3 0.522 4.482 3.960 0.000 0.000 0.299 236 G C -1.730 172.312 174.900 -1.430 0.000 1.274 236 G CA 0.041 44.470 45.100 -1.119 0.000 0.853 236 G HN 0.122 nan 8.290 nan 0.000 0.493 237 G N -1.656 106.237 108.800 -1.511 0.000 2.732 237 G HA2 0.723 4.683 3.960 0.000 0.000 0.296 237 G HA3 0.723 4.683 3.960 0.000 0.000 0.296 237 G C -0.875 173.853 174.900 -0.287 0.000 1.448 237 G CA 0.548 45.175 45.100 -0.788 0.000 0.911 237 G HN 1.753 nan 8.290 nan 0.000 0.528 238 A N 1.327 124.063 122.820 -0.140 0.000 2.294 238 A HA 0.575 4.895 4.320 0.000 0.000 0.316 238 A C 0.282 177.885 177.584 0.032 0.000 1.359 238 A CA -0.640 51.372 52.037 -0.041 0.000 0.956 238 A CB 0.259 19.228 19.000 -0.052 0.000 1.155 238 A HN 0.762 nan 8.150 nan 0.000 0.544 239 N N 2.703 121.451 118.700 0.079 0.000 2.431 239 N HA 0.067 4.807 4.740 0.000 0.000 0.265 239 N C -0.057 175.488 175.510 0.058 0.000 1.184 239 N CA 0.127 53.234 53.050 0.096 0.000 0.943 239 N CB 0.371 38.927 38.487 0.115 0.000 1.080 239 N HN 0.672 nan 8.380 nan 0.000 0.477 240 E N 2.932 123.163 120.200 0.052 0.000 3.896 240 E HA 0.423 4.773 4.350 0.000 0.000 0.217 240 E C 0.687 177.309 176.600 0.037 0.000 1.150 240 E CA -0.761 55.660 56.400 0.035 0.000 1.338 240 E CB -0.105 29.610 29.700 0.024 0.000 1.242 240 E HN 0.716 nan 8.360 nan 0.000 0.435 241 G N 1.621 110.446 108.800 0.040 0.000 2.947 241 G HA2 -0.353 3.607 3.960 0.000 0.000 0.251 241 G HA3 -0.353 3.607 3.960 0.000 0.000 0.251 241 G C 0.915 175.841 174.900 0.045 0.000 1.481 241 G CA 0.093 45.216 45.100 0.037 0.000 1.006 241 G HN 0.290 nan 8.290 nan 0.000 0.561 242 S N 0.968 116.694 115.700 0.044 0.000 2.458 242 S HA 0.275 4.745 4.470 0.000 0.000 0.223 242 S C 1.157 175.795 174.600 0.064 0.000 1.019 242 S CA 0.763 58.993 58.200 0.050 0.000 0.937 242 S CB 0.119 63.346 63.200 0.044 0.000 0.788 242 S HN 0.554 nan 8.310 nan 0.000 0.511 243 R N 1.221 121.758 120.500 0.062 0.000 2.589 243 R HA 0.507 4.847 4.340 0.000 0.000 0.293 243 R C -1.042 175.305 176.300 0.078 0.000 0.963 243 R CA -0.179 55.965 56.100 0.073 0.000 0.905 243 R CB 1.612 31.949 30.300 0.062 0.000 1.144 243 R HN 0.031 nan 8.270 nan 0.000 0.459 244 T N 1.352 115.968 114.554 0.103 0.000 2.794 244 T HA 0.402 4.752 4.350 0.000 0.000 0.280 244 T C -0.477 174.271 174.700 0.080 0.000 0.987 244 T CA -0.555 61.615 62.100 0.117 0.000 0.993 244 T CB 1.607 70.605 68.868 0.218 0.000 0.939 244 T HN 0.631 nan 8.240 nan 0.000 0.449 245 A N 4.429 127.272 122.820 0.037 0.000 2.269 245 A HA 0.598 4.918 4.320 0.000 0.000 0.302 245 A C 0.214 177.776 177.584 -0.037 0.000 1.266 245 A CA -0.606 51.441 52.037 0.016 0.000 0.894 245 A CB -0.123 18.880 19.000 0.005 0.000 1.147 245 A HN 0.883 nan 8.150 nan 0.000 0.537 246 L N 2.013 123.212 121.223 -0.040 0.000 2.456 246 L HA 0.160 4.500 4.340 0.000 0.000 0.272 246 L C 1.069 177.828 176.870 -0.186 0.000 1.189 246 L CA -0.072 54.667 54.840 -0.169 0.000 0.846 246 L CB 1.163 43.110 42.059 -0.186 0.000 1.111 246 L HN 0.679 nan 8.230 nan 0.000 0.475 247 S N 3.080 118.597 115.700 -0.305 0.000 2.411 247 S HA 0.523 4.993 4.470 0.000 0.000 0.294 247 S C -0.380 174.060 174.600 -0.267 0.000 1.115 247 S CA -0.758 57.285 58.200 -0.262 0.000 1.071 247 S CB 0.302 63.308 63.200 -0.323 0.000 0.967 247 S HN 0.408 nan 8.310 nan 0.000 0.488 248 V N 2.808 122.582 119.914 -0.234 0.000 3.141 248 V HA 0.812 4.932 4.120 0.000 0.000 0.312 248 V C -0.736 175.198 176.094 -0.267 0.000 1.157 248 V CA -0.845 61.277 62.300 -0.296 0.000 1.041 248 V CB 1.786 33.316 31.823 -0.489 0.000 1.071 248 V HN 0.419 nan 8.190 nan 0.000 0.441 249 V N 2.107 121.817 119.914 -0.340 0.000 2.357 249 V HA 0.729 4.849 4.120 0.000 0.000 0.284 249 V C 0.183 175.914 176.094 -0.604 0.000 1.018 249 V CA 0.371 62.420 62.300 -0.417 0.000 0.841 249 V CB 1.527 33.117 31.823 -0.387 0.000 0.991 249 V HN 1.261 nan 8.190 nan 0.000 0.437 250 T N 2.295 116.503 114.554 -0.577 0.000 2.901 250 T HA 0.579 4.929 4.350 0.000 0.000 0.293 250 T C -0.644 173.743 174.700 -0.522 0.000 1.084 250 T CA -0.730 61.064 62.100 -0.512 0.000 1.008 250 T CB 1.803 70.564 68.868 -0.178 0.000 1.170 250 T HN 0.481 nan 8.240 nan 0.000 0.509 251 W N 0.924 122.236 121.300 0.019 0.000 2.298 251 W HA 0.560 5.220 4.660 0.000 0.000 0.358 251 W C 0.239 176.815 176.519 0.095 0.000 1.241 251 W CA -0.379 57.011 57.345 0.075 0.000 1.385 251 W CB 0.745 30.340 29.460 0.225 0.000 1.225 251 W HN 0.604 nan 8.180 nan 0.000 0.654 252 N N 1.663 120.564 118.700 0.335 0.000 2.946 252 N HA -0.016 4.724 4.740 0.000 0.000 0.213 252 N C -0.919 174.682 175.510 0.152 0.000 1.440 252 N CA -0.187 52.996 53.050 0.222 0.000 0.745 252 N CB 0.096 38.662 38.487 0.130 0.000 1.471 252 N HN 0.256 nan 8.380 nan 0.000 0.569 253 K N 2.061 122.513 120.400 0.086 0.000 3.653 253 K HA -0.234 4.086 4.320 0.000 0.000 0.275 253 K C -0.813 175.770 176.600 -0.028 0.000 0.962 253 K CA 1.140 57.376 56.287 -0.085 0.000 0.773 253 K CB -1.171 31.335 32.500 0.009 0.000 1.463 253 K HN 0.918 nan 8.250 nan 0.000 0.450 254 D N -0.759 119.641 120.400 0.001 0.000 2.737 254 D HA -0.199 4.441 4.640 0.000 0.000 0.243 254 D C -0.682 175.679 176.300 0.102 0.000 1.109 254 D CA 1.566 55.608 54.000 0.069 0.000 0.702 254 D CB -0.247 40.564 40.800 0.019 0.000 1.068 254 D HN 0.374 nan 8.370 nan 0.000 0.432 255 M N -0.898 118.801 119.600 0.165 0.000 2.682 255 M HA 0.515 4.995 4.480 0.000 0.000 0.272 255 M C -1.129 175.233 176.300 0.102 0.000 1.232 255 M CA -0.762 54.599 55.300 0.101 0.000 0.849 255 M CB 2.391 35.029 32.600 0.063 0.000 1.695 255 M HN -0.167 nan 8.290 nan 0.000 0.481 256 V N 1.091 120.920 119.914 -0.142 0.000 2.349 256 V HA 0.639 4.759 4.120 0.000 0.000 0.284 256 V C -0.532 175.172 176.094 -0.650 0.000 1.014 256 V CA -0.559 61.462 62.300 -0.464 0.000 0.826 256 V CB 1.291 32.777 31.823 -0.561 0.000 1.009 256 V HN 0.956 nan 8.190 nan 0.000 0.431 257 T N 4.026 118.317 114.554 -0.438 0.000 2.884 257 T HA 0.648 4.998 4.350 0.000 0.000 0.277 257 T C -0.161 174.391 174.700 -0.246 0.000 0.976 257 T CA -0.755 61.197 62.100 -0.246 0.000 0.956 257 T CB 1.603 70.427 68.868 -0.074 0.000 1.113 257 T HN 0.639 nan 8.240 nan 0.000 0.554 258 R N 0.449 120.932 120.500 -0.028 0.000 2.515 258 R HA 0.539 4.879 4.340 0.000 0.000 0.291 258 R C -2.281 174.011 176.300 -0.014 0.000 1.046 258 R CA -0.495 55.591 56.100 -0.023 0.000 0.914 258 R CB 1.280 31.655 30.300 0.125 0.000 1.191 258 R HN 0.483 nan 8.270 nan 0.000 0.435 259 V N 3.579 123.461 119.914 -0.052 0.000 2.417 259 V HA 0.517 4.637 4.120 0.000 0.000 0.291 259 V C -0.335 175.726 176.094 -0.054 0.000 1.024 259 V CA -0.475 61.811 62.300 -0.023 0.000 0.861 259 V CB 1.792 33.630 31.823 0.024 0.000 0.985 259 V HN 0.819 nan 8.190 nan 0.000 0.436 260 T N 6.040 120.564 114.554 -0.050 0.000 2.991 260 T HA 0.554 4.904 4.350 0.000 0.000 0.303 260 T C -2.724 171.936 174.700 -0.066 0.000 1.015 260 T CA -0.842 61.209 62.100 -0.081 0.000 1.007 260 T CB 2.121 70.931 68.868 -0.095 0.000 1.034 260 T HN 0.477 nan 8.240 nan 0.000 0.446 261 P HA 0.426 nan 4.420 nan 0.000 0.284 261 P C -0.412 176.851 177.300 -0.062 0.000 1.258 261 P CA -0.833 62.233 63.100 -0.057 0.000 0.824 261 P CB 0.681 32.349 31.700 -0.052 0.000 1.038 262 E N 0.918 121.091 120.200 -0.044 0.000 2.414 262 E HA 0.283 4.633 4.350 0.000 0.000 0.263 262 E C 0.800 177.376 176.600 -0.040 0.000 1.000 262 E CA 0.716 57.092 56.400 -0.040 0.000 0.914 262 E CB -0.446 29.237 29.700 -0.027 0.000 0.948 262 E HN 0.743 nan 8.360 nan 0.000 0.444 263 G N 2.977 111.752 108.800 -0.041 0.000 2.132 263 G HA2 -0.254 3.706 3.960 0.000 0.000 0.234 263 G HA3 -0.254 3.706 3.960 0.000 0.000 0.234 263 G C -0.006 174.864 174.900 -0.050 0.000 0.989 263 G CA 0.178 45.259 45.100 -0.033 0.000 0.676 263 G HN 0.518 nan 8.290 nan 0.000 0.522 264 S N 0.240 115.888 115.700 -0.087 0.000 2.528 264 S HA 0.526 4.996 4.470 0.000 0.000 0.277 264 S C 0.369 174.877 174.600 -0.154 0.000 1.297 264 S CA -0.169 57.943 58.200 -0.147 0.000 1.052 264 S CB 1.732 64.816 63.200 -0.194 0.000 0.917 264 S HN 0.499 nan 8.310 nan 0.000 0.492 265 E N 1.594 121.689 120.200 -0.176 0.000 2.292 265 E HA 0.351 4.701 4.350 0.000 0.000 0.258 265 E C -0.545 175.888 176.600 -0.280 0.000 1.115 265 E CA -0.417 55.912 56.400 -0.118 0.000 0.929 265 E CB 0.708 30.447 29.700 0.065 0.000 1.161 265 E HN 0.563 nan 8.360 nan 0.000 0.453 266 E N 0.868 120.975 120.200 -0.154 0.000 2.165 266 E HA 0.233 4.583 4.350 0.000 0.000 0.266 266 E C -0.845 175.868 176.600 0.187 0.000 0.889 266 E CA -0.717 55.547 56.400 -0.226 0.000 0.756 266 E CB 0.933 30.384 29.700 -0.415 0.000 1.131 266 E HN 0.332 nan 8.360 nan 0.000 0.411 267 W N 0.000 121.390 121.300 0.150 0.000 2.388 267 W HA 0.000 4.660 4.660 0.000 0.000 0.303 267 W CA 0.000 57.458 57.345 0.188 0.000 1.226 267 W CB 0.000 29.556 29.460 0.160 0.000 1.126 267 W HN 0.000 nan 8.180 nan 0.000 0.535