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 3imp_1_E DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 119 G C 0.000 174.811 174.900 -0.148 0.000 0.946 119 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 120 I N 1.735 122.186 120.570 -0.199 0.000 2.325 120 I HA 0.271 4.434 4.170 -0.011 0.000 0.291 120 I C -0.547 175.462 176.117 -0.179 0.000 1.019 120 I CA -0.475 60.640 61.300 -0.309 0.000 1.302 120 I CB 1.404 39.141 38.000 -0.439 0.000 1.401 120 I HN 0.249 nan 8.210 nan 0.000 0.485 121 D N 8.504 128.833 120.400 -0.118 0.000 2.372 121 D HA 0.248 4.882 4.640 -0.011 0.000 0.243 121 D C -2.125 174.148 176.300 -0.045 0.000 1.121 121 D CA -1.086 52.875 54.000 -0.065 0.000 0.898 121 D CB 0.111 40.841 40.800 -0.116 0.000 1.202 121 D HN 0.228 nan 8.370 nan 0.000 0.428 122 P HA 0.292 nan 4.420 nan 0.000 0.282 122 P C -0.628 176.585 177.300 -0.145 0.000 1.287 122 P CA -0.679 62.299 63.100 -0.205 0.000 0.792 122 P CB 0.403 32.076 31.700 -0.046 0.000 1.163 123 F N -0.720 119.339 119.950 0.181 0.000 2.413 123 F HA 0.271 4.793 4.527 -0.007 0.000 0.359 123 F C 1.026 176.857 175.800 0.052 0.000 1.122 123 F CA 0.093 58.152 58.000 0.099 0.000 1.160 123 F CB -0.429 38.589 39.000 0.030 0.000 1.146 123 F HN -0.074 nan 8.300 nan 0.000 0.514 124 T N 4.935 119.561 114.554 0.121 0.000 2.749 124 T HA 0.416 4.759 4.350 -0.011 0.000 0.287 124 T C -0.485 174.209 174.700 -0.010 0.000 0.970 124 T CA -0.365 61.809 62.100 0.122 0.000 0.980 124 T CB 0.099 69.019 68.868 0.086 0.000 0.924 124 T HN 0.163 nan 8.240 nan 0.000 0.456 125 F N 2.495 122.519 119.950 0.123 0.000 2.390 125 F HA 0.260 4.779 4.527 -0.012 0.000 0.361 125 F C 1.632 177.476 175.800 0.073 0.000 1.124 125 F CA -0.658 57.400 58.000 0.096 0.000 1.149 125 F CB 0.846 39.898 39.000 0.086 0.000 1.160 125 F HN 0.671 nan 8.300 nan 0.000 0.501 126 E N 0.852 121.153 120.200 0.168 0.000 2.106 126 E HA -0.166 4.177 4.350 -0.011 0.000 0.192 126 E C 0.607 177.284 176.600 0.129 0.000 0.984 126 E CA 0.568 57.038 56.400 0.118 0.000 0.806 126 E CB -0.037 29.706 29.700 0.072 0.000 0.750 126 E HN 0.336 nan 8.360 nan 0.000 0.458 127 N N 0.849 119.644 118.700 0.157 0.000 2.415 127 N HA 0.084 4.818 4.740 -0.011 0.000 0.250 127 N C 0.402 175.995 175.510 0.137 0.000 1.127 127 N CA 0.129 53.261 53.050 0.136 0.000 0.945 127 N CB 1.171 39.738 38.487 0.133 0.000 1.196 127 N HN 0.108 nan 8.380 nan 0.000 0.499 128 A N 2.765 125.649 122.820 0.106 0.000 1.986 128 A HA -0.182 4.132 4.320 -0.011 0.000 0.220 128 A C 1.713 179.335 177.584 0.063 0.000 1.171 128 A CA 2.317 54.408 52.037 0.090 0.000 0.640 128 A CB -0.505 18.543 19.000 0.080 0.000 0.811 128 A HN 0.726 nan 8.150 nan 0.000 0.451 129 T N -3.204 111.392 114.554 0.071 0.000 3.054 129 T HA 0.359 4.703 4.350 -0.011 0.000 0.255 129 T C 0.544 175.295 174.700 0.085 0.000 1.035 129 T CA 0.529 62.666 62.100 0.062 0.000 0.941 129 T CB -0.313 68.616 68.868 0.100 0.000 1.026 129 T HN 0.633 nan 8.240 nan 0.000 0.533 130 S N 1.281 117.027 115.700 0.077 0.000 2.638 130 S HA 0.511 4.975 4.470 -0.011 0.000 0.302 130 S C -0.218 174.393 174.600 0.018 0.000 1.096 130 S CA -0.508 57.770 58.200 0.131 0.000 0.953 130 S CB 1.941 65.244 63.200 0.172 0.000 1.107 130 S HN 0.239 nan 8.310 nan 0.000 0.503 131 D N 0.622 121.066 120.400 0.074 0.000 2.402 131 D HA 0.294 4.927 4.640 -0.011 0.000 0.216 131 D C 0.625 177.077 176.300 0.252 0.000 1.128 131 D CA -0.238 53.767 54.000 0.007 0.000 0.833 131 D CB -0.211 40.593 40.800 0.007 0.000 0.971 131 D HN 0.658 nan 8.370 nan 0.000 0.503 132 A N 0.675 123.659 122.820 0.273 0.000 2.425 132 A HA 0.500 4.813 4.320 -0.011 0.000 0.249 132 A C 0.084 177.812 177.584 0.238 0.000 1.084 132 A CA -0.355 51.816 52.037 0.224 0.000 0.781 132 A CB 0.202 19.294 19.000 0.152 0.000 1.019 132 A HN 0.305 nan 8.150 nan 0.000 0.490 133 I N 2.897 123.536 120.570 0.115 0.000 2.355 133 I HA 0.152 4.315 4.170 -0.011 0.000 0.288 133 I C -0.202 175.908 176.117 -0.012 0.000 0.999 133 I CA -0.709 60.588 61.300 -0.004 0.000 1.163 133 I CB 1.218 39.196 38.000 -0.036 0.000 1.316 133 I HN 0.595 nan 8.210 nan 0.000 0.454 134 N N 4.544 123.226 118.700 -0.031 0.000 2.344 134 N HA -0.035 4.699 4.740 -0.011 0.000 0.236 134 N C 1.036 176.549 175.510 0.004 0.000 1.279 134 N CA 0.013 53.059 53.050 -0.006 0.000 0.882 134 N CB 0.616 39.097 38.487 -0.010 0.000 1.110 134 N HN 0.541 nan 8.380 nan 0.000 0.436 135 Q N 1.095 120.906 119.800 0.017 0.000 2.096 135 Q HA -0.181 4.152 4.340 -0.011 0.000 0.204 135 Q C 0.697 176.719 176.000 0.036 0.000 0.982 135 Q CA 1.829 57.649 55.803 0.028 0.000 0.850 135 Q CB -0.238 28.516 28.738 0.026 0.000 0.901 135 Q HN 0.600 nan 8.270 nan 0.000 0.422 136 D N 0.144 120.562 120.400 0.030 0.000 2.106 136 D HA -0.209 4.424 4.640 -0.011 0.000 0.191 136 D C 1.859 178.206 176.300 0.079 0.000 0.997 136 D CA 1.542 55.566 54.000 0.040 0.000 0.834 136 D CB -0.215 40.597 40.800 0.020 0.000 0.956 136 D HN 0.167 nan 8.370 nan 0.000 0.448 137 M N -0.148 119.486 119.600 0.057 0.000 2.117 137 M HA -0.164 4.309 4.480 -0.011 0.000 0.262 137 M C 1.734 178.068 176.300 0.057 0.000 1.065 137 M CA 1.170 56.519 55.300 0.080 0.000 1.114 137 M CB 0.038 32.601 32.600 -0.062 0.000 1.361 137 M HN 0.038 nan 8.290 nan 0.000 0.408 138 M N 0.232 119.850 119.600 0.031 0.000 2.106 138 M HA -0.233 4.240 4.480 -0.011 0.000 0.259 138 M C 2.074 178.435 176.300 0.102 0.000 1.068 138 M CA 1.722 57.065 55.300 0.072 0.000 1.100 138 M CB -1.334 31.319 32.600 0.089 0.000 1.351 138 M HN 0.390 nan 8.290 nan 0.000 0.404 139 L N -1.940 119.335 121.223 0.088 0.000 2.109 139 L HA -0.219 4.115 4.340 -0.011 0.000 0.207 139 L C 2.564 179.515 176.870 0.134 0.000 1.086 139 L CA 0.944 55.819 54.840 0.059 0.000 0.760 139 L CB -0.857 41.237 42.059 0.058 0.000 0.910 139 L HN 0.175 nan 8.230 nan 0.000 0.437 140 Y N 1.000 121.342 120.300 0.070 0.000 2.200 140 Y HA -0.160 4.383 4.550 -0.011 0.000 0.290 140 Y C 2.349 178.392 175.900 0.238 0.000 1.137 140 Y CA 0.982 59.191 58.100 0.181 0.000 1.163 140 Y CB -0.277 38.338 38.460 0.259 0.000 0.988 140 Y HN 0.023 nan 8.280 nan 0.000 0.518 141 I N 0.073 120.669 120.570 0.044 0.000 2.286 141 I HA -0.296 3.868 4.170 -0.011 0.000 0.248 141 I C 2.449 178.546 176.117 -0.034 0.000 1.115 141 I CA 1.876 63.083 61.300 -0.156 0.000 1.392 141 I CB -0.476 37.322 38.000 -0.336 0.000 1.065 141 I HN 0.278 nan 8.210 nan 0.000 0.418 142 E N 1.260 121.372 120.200 -0.147 0.000 2.106 142 E HA -0.240 4.103 4.350 -0.011 0.000 0.192 142 E C 2.380 178.853 176.600 -0.211 0.000 0.984 142 E CA 0.958 57.056 56.400 -0.503 0.000 0.806 142 E CB 0.083 29.278 29.700 -0.842 0.000 0.750 142 E HN 0.328 nan 8.360 nan 0.000 0.458 143 R N 0.052 120.515 120.500 -0.062 0.000 2.066 143 R HA -0.113 4.220 4.340 -0.011 0.000 0.232 143 R C 2.301 178.627 176.300 0.044 0.000 1.131 143 R CA 1.220 57.322 56.100 0.003 0.000 0.955 143 R CB -0.087 30.293 30.300 0.134 0.000 0.851 143 R HN 0.226 nan 8.270 nan 0.000 0.432 144 I N 0.848 121.469 120.570 0.085 0.000 2.208 144 I HA -0.227 3.936 4.170 -0.011 0.000 0.245 144 I C 2.450 178.639 176.117 0.120 0.000 1.097 144 I CA 1.446 62.833 61.300 0.144 0.000 1.363 144 I CB -1.529 36.577 38.000 0.176 0.000 1.051 144 I HN 0.212 nan 8.210 nan 0.000 0.413 145 A N 0.672 123.537 122.820 0.075 0.000 1.902 145 A HA -0.231 4.083 4.320 -0.011 0.000 0.217 145 A C 2.369 179.988 177.584 0.057 0.000 1.181 145 A CA 1.730 53.816 52.037 0.081 0.000 0.623 145 A CB -0.502 18.568 19.000 0.117 0.000 0.818 145 A HN 0.369 nan 8.150 nan 0.000 0.443 146 K N -0.457 119.951 120.400 0.014 0.000 2.103 146 K HA 0.062 4.376 4.320 -0.011 0.000 0.204 146 K C 1.733 178.347 176.600 0.023 0.000 1.052 146 K CA 1.171 57.459 56.287 0.002 0.000 0.945 146 K CB -0.285 32.190 32.500 -0.042 0.000 0.722 146 K HN 0.532 nan 8.250 nan 0.000 0.443 147 I N 1.044 121.643 120.570 0.049 0.000 2.099 147 I HA -0.320 3.843 4.170 -0.011 0.000 0.239 147 I C 2.181 178.367 176.117 0.115 0.000 1.066 147 I CA 1.427 62.779 61.300 0.086 0.000 1.324 147 I CB -0.333 37.765 38.000 0.163 0.000 1.037 147 I HN 0.117 nan 8.210 nan 0.000 0.401 148 I N 0.442 121.102 120.570 0.149 0.000 2.185 148 I HA -0.371 3.793 4.170 -0.011 0.000 0.246 148 I C 2.440 178.618 176.117 0.101 0.000 1.088 148 I CA 1.678 63.073 61.300 0.158 0.000 1.347 148 I CB -0.496 37.592 38.000 0.147 0.000 1.041 148 I HN 0.373 nan 8.210 nan 0.000 0.415 149 Q N 0.407 120.250 119.800 0.072 0.000 2.436 149 Q HA -0.151 4.182 4.340 -0.011 0.000 0.209 149 Q C 1.812 177.836 176.000 0.041 0.000 0.965 149 Q CA 0.842 56.675 55.803 0.050 0.000 0.910 149 Q CB -0.014 28.748 28.738 0.040 0.000 0.980 149 Q HN 0.499 nan 8.270 nan 0.000 0.491 150 K N -0.038 120.387 120.400 0.042 0.000 2.400 150 K HA 0.109 4.423 4.320 -0.011 0.000 0.194 150 K C 0.343 176.965 176.600 0.036 0.000 1.033 150 K CA 0.036 56.341 56.287 0.030 0.000 1.021 150 K CB 0.339 32.849 32.500 0.017 0.000 0.808 150 K HN 0.095 nan 8.250 nan 0.000 0.505 151 L N 2.097 123.353 121.223 0.055 0.000 2.464 151 L HA 0.169 4.503 4.340 -0.011 0.000 0.264 151 L C -2.054 174.852 176.870 0.059 0.000 1.199 151 L CA -2.221 52.655 54.840 0.059 0.000 0.818 151 L CB -0.230 41.886 42.059 0.095 0.000 1.102 151 L HN -0.156 nan 8.230 nan 0.000 0.473 152 P HA 0.009 nan 4.420 nan 0.000 0.266 152 P C -0.166 177.182 177.300 0.080 0.000 1.195 152 P CA -0.179 62.957 63.100 0.060 0.000 0.768 152 P CB 0.393 32.129 31.700 0.059 0.000 0.838 153 K N 2.560 123.004 120.400 0.073 0.000 2.280 153 K HA -0.109 4.204 4.320 -0.011 0.000 0.202 153 K C 1.410 178.095 176.600 0.143 0.000 1.047 153 K CA 1.196 57.532 56.287 0.082 0.000 0.942 153 K CB -0.209 32.330 32.500 0.065 0.000 0.739 153 K HN 0.232 nan 8.250 nan 0.000 0.457 154 R N 1.109 121.696 120.500 0.145 0.000 2.307 154 R HA 0.092 4.425 4.340 -0.011 0.000 0.199 154 R C -0.246 176.205 176.300 0.251 0.000 1.000 154 R CA 0.035 56.242 56.100 0.179 0.000 1.023 154 R CB 0.211 30.570 30.300 0.099 0.000 0.908 154 R HN -0.017 nan 8.270 nan 0.000 0.473 155 V N 2.012 122.076 119.914 0.251 0.000 2.432 155 V HA 0.070 4.184 4.120 -0.011 0.000 0.271 155 V C 0.287 176.610 176.094 0.382 0.000 1.046 155 V CA -0.184 62.285 62.300 0.281 0.000 0.945 155 V CB 0.804 32.756 31.823 0.215 0.000 0.992 155 V HN 0.258 nan 8.190 nan 0.000 0.471 156 H N 4.804 123.954 119.070 0.134 0.000 2.525 156 H HA 0.548 5.097 4.556 -0.011 0.000 0.340 156 H C -0.833 174.573 175.328 0.132 0.000 1.168 156 H CA -1.033 55.087 56.048 0.120 0.000 1.247 156 H CB 2.284 32.102 29.762 0.092 0.000 1.568 156 H HN 0.343 nan 8.280 nan 0.000 0.536 157 I N 2.110 122.783 120.570 0.172 0.000 2.406 157 I HA 0.107 4.271 4.170 -0.011 0.000 0.290 157 I C 0.093 176.271 176.117 0.101 0.000 0.999 157 I CA -0.409 60.938 61.300 0.079 0.000 1.124 157 I CB 1.345 39.362 38.000 0.028 0.000 1.289 157 I HN 0.575 nan 8.210 nan 0.000 0.441 158 N N 5.943 124.704 118.700 0.101 0.000 2.443 158 N HA 0.378 5.112 4.740 -0.011 0.000 0.269 158 N C -1.423 174.171 175.510 0.139 0.000 0.985 158 N CA -0.312 52.813 53.050 0.126 0.000 0.921 158 N CB 2.156 40.717 38.487 0.123 0.000 1.195 158 N HN 0.270 nan 8.380 nan 0.000 0.492 159 V N 4.774 124.786 119.914 0.163 0.000 2.348 159 V HA 0.370 4.483 4.120 -0.011 0.000 0.270 159 V C 0.356 176.563 176.094 0.189 0.000 1.037 159 V CA -0.465 61.953 62.300 0.197 0.000 0.872 159 V CB 0.421 32.367 31.823 0.205 0.000 1.002 159 V HN 0.533 nan 8.190 nan 0.000 0.464 160 R N 3.339 123.936 120.500 0.163 0.000 2.393 160 R HA 0.668 5.002 4.340 -0.011 0.000 0.310 160 R C 0.282 176.516 176.300 -0.109 0.000 0.968 160 R CA -0.456 55.648 56.100 0.008 0.000 0.867 160 R CB 2.049 32.298 30.300 -0.084 0.000 1.124 160 R HN 0.817 nan 8.270 nan 0.000 0.450 161 G N 2.550 111.188 108.800 -0.271 0.000 2.379 161 G HA2 0.645 4.598 3.960 -0.011 0.000 0.327 161 G HA3 0.645 4.598 3.960 -0.011 0.000 0.327 161 G C -1.020 173.561 174.900 -0.531 0.000 1.145 161 G CA -0.320 44.639 45.100 -0.235 0.000 0.905 161 G HN 0.357 nan 8.290 nan 0.000 0.466 162 F N -0.207 119.777 119.950 0.055 0.000 2.629 162 F HA 0.754 5.278 4.527 -0.005 0.000 0.316 162 F C 0.496 176.274 175.800 -0.037 0.000 1.081 162 F CA -0.723 57.290 58.000 0.020 0.000 0.954 162 F CB 2.854 41.866 39.000 0.020 0.000 1.337 162 F HN 0.663 nan 8.300 nan 0.000 0.474 163 T N -2.585 112.059 114.554 0.150 0.000 2.883 163 T HA 0.518 4.862 4.350 -0.011 0.000 0.296 163 T C -0.879 173.828 174.700 0.011 0.000 1.117 163 T CA -0.878 61.260 62.100 0.063 0.000 1.006 163 T CB 1.954 70.878 68.868 0.093 0.000 1.191 163 T HN 0.576 nan 8.240 nan 0.000 0.508 164 D N 0.512 120.908 120.400 -0.006 0.000 2.315 164 D HA 0.169 4.802 4.640 -0.011 0.000 0.275 164 D C 0.440 176.610 176.300 -0.216 0.000 1.218 164 D CA 0.033 53.995 54.000 -0.063 0.000 1.040 164 D CB -0.129 40.663 40.800 -0.013 0.000 1.123 164 D HN 0.696 nan 8.370 nan 0.000 0.541 165 D N -2.666 117.621 120.400 -0.188 0.000 2.462 165 D HA 0.071 4.705 4.640 -0.011 0.000 0.221 165 D C -0.327 175.923 176.300 -0.083 0.000 1.173 165 D CA -0.429 53.388 54.000 -0.305 0.000 0.831 165 D CB -0.804 39.882 40.800 -0.190 0.000 1.001 165 D HN 0.165 nan 8.370 nan 0.000 0.499 166 T N 2.952 117.546 114.554 0.066 0.000 2.902 166 T HA 0.182 4.526 4.350 -0.011 0.000 0.301 166 T C -2.341 172.502 174.700 0.239 0.000 1.012 166 T CA -0.613 61.571 62.100 0.140 0.000 1.151 166 T CB 0.815 69.751 68.868 0.114 0.000 0.946 166 T HN 0.088 nan 8.240 nan 0.000 0.542 167 P HA 0.089 nan 4.420 nan 0.000 0.265 167 P C 0.478 177.830 177.300 0.085 0.000 1.187 167 P CA 0.038 63.215 63.100 0.128 0.000 0.766 167 P CB 0.422 32.170 31.700 0.079 0.000 0.820 168 L N 1.995 123.235 121.223 0.028 0.000 2.567 168 L HA 0.077 4.411 4.340 -0.011 0.000 0.225 168 L C 1.132 178.024 176.870 0.036 0.000 1.119 168 L CA -0.080 54.760 54.840 -0.001 0.000 0.871 168 L CB 0.067 42.070 42.059 -0.093 0.000 1.036 168 L HN 0.221 nan 8.230 nan 0.000 0.459 169 V N 2.308 122.242 119.914 0.032 0.000 2.617 169 V HA 0.101 4.215 4.120 -0.011 0.000 0.304 169 V C 0.988 177.096 176.094 0.024 0.000 1.040 169 V CA 1.608 63.922 62.300 0.024 0.000 1.149 169 V CB 0.546 32.383 31.823 0.024 0.000 0.914 169 V HN 0.597 nan 8.190 nan 0.000 0.487 170 K N 1.923 122.330 120.400 0.011 0.000 3.423 170 K HA -0.120 4.193 4.320 -0.011 0.000 0.275 170 K C 0.387 176.987 176.600 -0.001 0.000 1.344 170 K CA 1.644 57.934 56.287 0.006 0.000 0.911 170 K CB -2.825 29.685 32.500 0.018 0.000 1.503 170 K HN 1.947 nan 8.250 nan 0.000 0.499 171 T N -4.032 110.520 114.554 -0.004 0.000 2.883 171 T HA 0.666 5.010 4.350 -0.011 0.000 0.284 171 T C 0.831 175.433 174.700 -0.164 0.000 1.041 171 T CA -0.007 62.063 62.100 -0.050 0.000 1.007 171 T CB 1.892 70.812 68.868 0.087 0.000 1.220 171 T HN 0.272 nan 8.240 nan 0.000 0.552 172 R N -0.395 119.858 120.500 -0.411 0.000 2.115 172 R HA 0.089 4.422 4.340 -0.011 0.000 0.230 172 R C -0.130 175.931 176.300 -0.400 0.000 1.111 172 R CA 0.566 56.375 56.100 -0.486 0.000 0.976 172 R CB -0.943 28.915 30.300 -0.737 0.000 0.870 172 R HN 0.693 nan 8.270 nan 0.000 0.445 173 F N 1.653 121.574 119.950 -0.049 0.000 2.467 173 F HA 0.145 4.666 4.527 -0.009 0.000 0.362 173 F C 1.657 177.417 175.800 -0.068 0.000 1.090 173 F CA -0.324 57.637 58.000 -0.065 0.000 1.202 173 F CB 0.824 39.766 39.000 -0.096 0.000 1.113 173 F HN -0.310 nan 8.300 nan 0.000 0.541 174 K N 1.145 121.616 120.400 0.119 0.000 2.365 174 K HA 0.048 4.362 4.320 -0.011 0.000 0.197 174 K C 0.278 176.912 176.600 0.057 0.000 1.042 174 K CA 0.482 56.806 56.287 0.062 0.000 0.987 174 K CB 0.025 32.554 32.500 0.047 0.000 0.779 174 K HN 0.739 nan 8.250 nan 0.000 0.484 175 S N -2.157 113.580 115.700 0.061 0.000 2.615 175 S HA 0.308 4.771 4.470 -0.011 0.000 0.269 175 S C 0.290 174.841 174.600 -0.082 0.000 1.161 175 S CA -0.779 57.439 58.200 0.030 0.000 0.817 175 S CB 0.932 64.221 63.200 0.148 0.000 1.131 175 S HN 0.094 nan 8.310 nan 0.000 0.467 176 H N -0.493 118.570 119.070 -0.012 0.000 2.428 176 H HA 0.155 4.705 4.556 -0.010 0.000 0.296 176 H C 1.071 176.314 175.328 -0.142 0.000 1.062 176 H CA 2.029 58.005 56.048 -0.121 0.000 1.350 176 H CB -0.331 29.335 29.762 -0.159 0.000 1.403 176 H HN 0.614 nan 8.280 nan 0.000 0.533 177 Y N 1.026 121.357 120.300 0.050 0.000 2.151 177 Y HA -0.280 4.264 4.550 -0.010 0.000 0.284 177 Y C 2.652 178.528 175.900 -0.039 0.000 1.166 177 Y CA 1.909 60.004 58.100 -0.009 0.000 1.163 177 Y CB -0.209 38.241 38.460 -0.015 0.000 0.974 177 Y HN 0.372 nan 8.280 nan 0.000 0.511 178 E N -0.119 120.161 120.200 0.132 0.000 2.106 178 E HA -0.207 4.137 4.350 -0.011 0.000 0.192 178 E C 2.115 178.679 176.600 -0.061 0.000 0.984 178 E CA 1.044 57.504 56.400 0.100 0.000 0.806 178 E CB -0.322 29.486 29.700 0.180 0.000 0.750 178 E HN 0.368 nan 8.360 nan 0.000 0.458 179 L N 1.051 122.072 121.223 -0.337 0.000 2.027 179 L HA -0.022 4.311 4.340 -0.011 0.000 0.206 179 L C 2.314 178.919 176.870 -0.441 0.000 1.074 179 L CA 2.321 56.672 54.840 -0.814 0.000 0.745 179 L CB -0.890 40.636 42.059 -0.888 0.000 0.898 179 L HN 0.183 nan 8.230 nan 0.000 0.433 180 A N -0.355 122.321 122.820 -0.241 0.000 1.898 180 A HA -0.024 4.290 4.320 -0.011 0.000 0.216 180 A C 2.458 179.998 177.584 -0.073 0.000 1.181 180 A CA 1.702 53.641 52.037 -0.162 0.000 0.620 180 A CB -1.190 17.744 19.000 -0.111 0.000 0.819 180 A HN 0.602 nan 8.150 nan 0.000 0.442 181 A N 0.332 123.159 122.820 0.011 0.000 1.902 181 A HA -0.210 4.104 4.320 -0.011 0.000 0.217 181 A C 1.971 179.595 177.584 0.067 0.000 1.181 181 A CA 1.623 53.743 52.037 0.140 0.000 0.623 181 A CB -0.702 18.416 19.000 0.197 0.000 0.818 181 A HN 0.626 nan 8.150 nan 0.000 0.443 182 N N -0.521 118.176 118.700 -0.005 0.000 2.166 182 N HA -0.144 4.589 4.740 -0.011 0.000 0.186 182 N C 1.963 177.463 175.510 -0.017 0.000 1.019 182 N CA 1.343 54.408 53.050 0.025 0.000 0.856 182 N CB -0.222 38.317 38.487 0.088 0.000 0.993 182 N HN 0.517 nan 8.380 nan 0.000 0.426 183 R N 0.922 121.337 120.500 -0.140 0.000 2.066 183 R HA 0.007 4.341 4.340 -0.011 0.000 0.232 183 R C 2.395 178.706 176.300 0.019 0.000 1.131 183 R CA 1.319 57.318 56.100 -0.169 0.000 0.955 183 R CB -0.308 29.656 30.300 -0.560 0.000 0.851 183 R HN 0.152 nan 8.270 nan 0.000 0.432 184 A N 0.536 123.378 122.820 0.036 0.000 1.877 184 A HA -0.228 4.085 4.320 -0.011 0.000 0.216 184 A C 2.030 179.617 177.584 0.004 0.000 1.186 184 A CA 1.346 53.452 52.037 0.114 0.000 0.620 184 A CB -0.810 18.318 19.000 0.213 0.000 0.822 184 A HN 0.478 nan 8.150 nan 0.000 0.443 185 Y N 0.642 120.725 120.300 -0.362 0.000 2.165 185 Y HA -0.209 4.334 4.550 -0.011 0.000 0.286 185 Y C 2.466 178.180 175.900 -0.310 0.000 1.155 185 Y CA 2.084 59.766 58.100 -0.696 0.000 1.164 185 Y CB -0.250 37.663 38.460 -0.911 0.000 0.978 185 Y HN 0.194 nan 8.280 nan 0.000 0.513 186 R N -0.590 119.711 120.500 -0.331 0.000 2.090 186 R HA -0.084 4.249 4.340 -0.011 0.000 0.228 186 R C 2.288 178.433 176.300 -0.258 0.000 1.110 186 R CA 1.410 57.305 56.100 -0.343 0.000 0.973 186 R CB -0.822 29.424 30.300 -0.090 0.000 0.869 186 R HN 0.327 nan 8.270 nan 0.000 0.440 187 V N 1.717 121.551 119.914 -0.133 0.000 2.343 187 V HA -0.256 3.858 4.120 -0.011 0.000 0.247 187 V C 2.514 178.502 176.094 -0.175 0.000 1.051 187 V CA 1.601 63.806 62.300 -0.158 0.000 1.036 187 V CB -0.449 31.323 31.823 -0.084 0.000 0.654 187 V HN 0.315 nan 8.190 nan 0.000 0.451 188 M N -0.359 119.151 119.600 -0.150 0.000 2.108 188 M HA -0.270 4.204 4.480 -0.011 0.000 0.261 188 M C 2.336 178.512 176.300 -0.206 0.000 1.066 188 M CA 2.040 57.267 55.300 -0.122 0.000 1.107 188 M CB -0.264 32.306 32.600 -0.049 0.000 1.356 188 M HN 0.200 nan 8.290 nan 0.000 0.406 189 K N -0.533 119.637 120.400 -0.383 0.000 2.063 189 K HA -0.159 4.154 4.320 -0.011 0.000 0.208 189 K C 1.595 178.026 176.600 -0.282 0.000 1.048 189 K CA 1.737 57.792 56.287 -0.386 0.000 0.928 189 K CB -0.070 32.090 32.500 -0.567 0.000 0.713 189 K HN 0.290 nan 8.250 nan 0.000 0.442 190 V N 1.434 121.184 119.914 -0.275 0.000 2.453 190 V HA -0.214 3.900 4.120 -0.011 0.000 0.247 190 V C 2.172 178.133 176.094 -0.221 0.000 1.048 190 V CA 1.342 63.462 62.300 -0.300 0.000 1.049 190 V CB -0.341 31.337 31.823 -0.242 0.000 0.672 190 V HN 0.298 nan 8.190 nan 0.000 0.457 191 L N -0.515 120.645 121.223 -0.105 0.000 2.042 191 L HA -0.208 4.126 4.340 -0.011 0.000 0.210 191 L C 2.349 179.214 176.870 -0.008 0.000 1.076 191 L CA 1.746 56.588 54.840 0.004 0.000 0.749 191 L CB -0.537 41.526 42.059 0.007 0.000 0.893 191 L HN 0.275 nan 8.230 nan 0.000 0.432 192 I N -0.463 120.063 120.570 -0.073 0.000 2.202 192 I HA -0.308 3.856 4.170 -0.011 0.000 0.242 192 I C 2.738 178.798 176.117 -0.096 0.000 1.091 192 I CA 1.293 62.554 61.300 -0.065 0.000 1.368 192 I CB -0.384 37.574 38.000 -0.070 0.000 1.058 192 I HN 0.360 nan 8.210 nan 0.000 0.410 193 Q N 1.099 120.775 119.800 -0.206 0.000 2.197 193 Q HA -0.243 4.091 4.340 -0.011 0.000 0.207 193 Q C 1.382 177.226 176.000 -0.260 0.000 0.984 193 Q CA 1.928 57.555 55.803 -0.293 0.000 0.869 193 Q CB -0.287 28.174 28.738 -0.462 0.000 0.906 193 Q HN 0.648 nan 8.270 nan 0.000 0.426 194 Y N -1.083 119.192 120.300 -0.042 0.000 2.493 194 Y HA 0.317 4.861 4.550 -0.011 0.000 0.275 194 Y C 1.170 177.059 175.900 -0.019 0.000 1.183 194 Y CA -0.257 57.826 58.100 -0.029 0.000 1.258 194 Y CB 0.993 39.434 38.460 -0.032 0.000 1.108 194 Y HN 0.363 nan 8.280 nan 0.000 0.521 195 G N 0.118 108.975 108.800 0.095 0.000 2.144 195 G HA2 -0.256 3.697 3.960 -0.011 0.000 0.218 195 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.218 195 G C -0.148 174.781 174.900 0.047 0.000 0.988 195 G CA -0.116 45.020 45.100 0.060 0.000 0.659 195 G HN 0.086 nan 8.290 nan 0.000 0.522 196 V N 1.671 121.615 119.914 0.050 0.000 2.572 196 V HA 0.245 4.359 4.120 -0.011 0.000 0.291 196 V C 1.058 177.159 176.094 0.012 0.000 1.039 196 V CA -0.620 61.700 62.300 0.034 0.000 1.055 196 V CB 1.471 33.318 31.823 0.040 0.000 0.969 196 V HN 0.455 nan 8.190 nan 0.000 0.482 197 N N 6.032 124.733 118.700 0.001 0.000 2.497 197 N HA 0.118 4.852 4.740 -0.011 0.000 0.268 197 N C -1.693 173.807 175.510 -0.016 0.000 1.171 197 N CA -1.333 51.712 53.050 -0.008 0.000 0.948 197 N CB 1.922 40.400 38.487 -0.015 0.000 1.069 197 N HN 0.313 nan 8.380 nan 0.000 0.460 198 P HA -0.112 nan 4.420 nan 0.000 0.218 198 P C 0.834 178.139 177.300 0.009 0.000 1.146 198 P CA 1.107 64.216 63.100 0.016 0.000 0.813 198 P CB 0.229 31.947 31.700 0.030 0.000 0.778 199 N N -0.603 118.090 118.700 -0.011 0.000 2.453 199 N HA -0.151 4.583 4.740 -0.011 0.000 0.183 199 N C 1.422 176.835 175.510 -0.162 0.000 1.041 199 N CA 1.006 54.048 53.050 -0.013 0.000 0.900 199 N CB -0.336 38.155 38.487 0.007 0.000 0.961 199 N HN 0.193 nan 8.380 nan 0.000 0.443 200 Q N -0.838 118.804 119.800 -0.262 0.000 2.319 200 Q HA 0.250 4.584 4.340 -0.011 0.000 0.202 200 Q C -0.485 175.397 176.000 -0.196 0.000 0.896 200 Q CA 0.043 55.518 55.803 -0.546 0.000 0.942 200 Q CB 0.734 29.265 28.738 -0.347 0.000 1.083 200 Q HN 0.337 nan 8.270 nan 0.000 0.510 201 L N -0.081 121.125 121.223 -0.029 0.000 2.323 201 L HA 0.557 4.890 4.340 -0.011 0.000 0.265 201 L C -0.153 176.792 176.870 0.124 0.000 1.012 201 L CA -0.653 54.227 54.840 0.066 0.000 0.820 201 L CB 2.111 44.209 42.059 0.066 0.000 1.334 201 L HN -0.026 nan 8.230 nan 0.000 0.427 202 S N 0.443 116.233 115.700 0.151 0.000 2.672 202 S HA 0.777 5.240 4.470 -0.011 0.000 0.271 202 S C -1.256 173.487 174.600 0.238 0.000 1.171 202 S CA -0.799 57.500 58.200 0.165 0.000 0.817 202 S CB 1.988 65.227 63.200 0.065 0.000 1.150 202 S HN 0.517 nan 8.310 nan 0.000 0.478 203 F N -0.925 119.059 119.950 0.056 0.000 2.601 203 F HA 0.922 5.442 4.527 -0.012 0.000 0.309 203 F C -1.019 174.784 175.800 0.005 0.000 1.089 203 F CA -0.608 57.422 58.000 0.051 0.000 0.940 203 F CB 1.683 40.739 39.000 0.095 0.000 1.273 203 F HN 0.631 nan 8.300 nan 0.000 0.450 204 S N 1.360 117.084 115.700 0.040 0.000 2.549 204 S HA 0.658 5.122 4.470 -0.011 0.000 0.280 204 S C -1.319 173.232 174.600 -0.082 0.000 1.109 204 S CA -0.867 57.247 58.200 -0.142 0.000 0.905 204 S CB 1.837 64.958 63.200 -0.132 0.000 1.081 204 S HN 0.881 nan 8.310 nan 0.000 0.477 205 S N 1.107 116.690 115.700 -0.194 0.000 2.454 205 S HA 0.575 5.038 4.470 -0.011 0.000 0.306 205 S C -0.924 173.518 174.600 -0.263 0.000 1.100 205 S CA -0.428 57.702 58.200 -0.117 0.000 1.087 205 S CB 0.394 63.629 63.200 0.059 0.000 1.019 205 S HN 0.699 nan 8.310 nan 0.000 0.480 206 Y N 3.681 123.839 120.300 -0.237 0.000 2.481 206 Y HA 0.332 4.877 4.550 -0.008 0.000 0.247 206 Y C 1.786 177.504 175.900 -0.304 0.000 1.151 206 Y CA 0.219 58.233 58.100 -0.142 0.000 1.238 206 Y CB 0.309 38.668 38.460 -0.169 0.000 1.179 206 Y HN 1.081 nan 8.280 nan 0.000 0.524 207 G N 1.166 109.771 108.800 -0.325 0.000 2.596 207 G HA2 -0.406 3.547 3.960 -0.011 0.000 0.295 207 G HA3 -0.406 3.547 3.960 -0.011 0.000 0.295 207 G C 1.110 175.859 174.900 -0.253 0.000 1.240 207 G CA 0.665 45.414 45.100 -0.584 0.000 0.985 207 G HN 0.588 nan 8.290 nan 0.000 0.555 208 S N 0.085 115.604 115.700 -0.301 0.000 2.634 208 S HA 0.416 4.879 4.470 -0.011 0.000 0.221 208 S C 1.122 175.662 174.600 -0.100 0.000 0.952 208 S CA 1.143 59.224 58.200 -0.198 0.000 0.930 208 S CB -0.427 62.548 63.200 -0.375 0.000 0.780 208 S HN 1.895 nan 8.310 nan 0.000 0.498 209 T N 0.222 114.743 114.554 -0.055 0.000 2.816 209 T HA 0.314 4.657 4.350 -0.011 0.000 0.282 209 T C 0.274 175.049 174.700 0.125 0.000 0.993 209 T CA -0.529 61.600 62.100 0.049 0.000 0.994 209 T CB -0.049 68.890 68.868 0.118 0.000 1.025 209 T HN 0.335 nan 8.240 nan 0.000 0.529 210 N N 0.630 119.376 118.700 0.076 0.000 2.714 210 N HA -0.099 4.634 4.740 -0.011 0.000 0.253 210 N C -2.555 172.901 175.510 -0.091 0.000 1.024 210 N CA 0.331 53.385 53.050 0.006 0.000 0.726 210 N CB -1.335 37.162 38.487 0.018 0.000 0.908 210 N HN 0.601 nan 8.380 nan 0.000 0.542 211 P HA 0.153 nan 4.420 nan 0.000 0.272 211 P C 1.433 178.646 177.300 -0.144 0.000 1.223 211 P CA -0.339 62.694 63.100 -0.110 0.000 0.784 211 P CB 0.814 32.472 31.700 -0.070 0.000 0.923 212 I N 0.097 120.567 120.570 -0.167 0.000 2.193 212 I HA -0.088 4.075 4.170 -0.011 0.000 0.240 212 I C 1.326 177.393 176.117 -0.084 0.000 1.084 212 I CA 1.399 62.619 61.300 -0.134 0.000 1.365 212 I CB -0.286 37.635 38.000 -0.132 0.000 1.064 212 I HN 0.374 nan 8.210 nan 0.000 0.410 213 A N -0.203 122.576 122.820 -0.069 0.000 2.387 213 A HA 0.685 4.999 4.320 -0.011 0.000 0.303 213 A C -2.501 175.058 177.584 -0.041 0.000 1.145 213 A CA -1.493 50.516 52.037 -0.048 0.000 0.801 213 A CB 0.416 19.393 19.000 -0.039 0.000 1.342 213 A HN -0.132 nan 8.150 nan 0.000 0.440 214 P HA 0.207 nan 4.420 nan 0.000 0.273 214 P C -0.329 176.955 177.300 -0.027 0.000 1.250 214 P CA -0.095 62.988 63.100 -0.028 0.000 0.793 214 P CB 0.322 32.009 31.700 -0.021 0.000 1.011 215 N N -0.132 118.551 118.700 -0.028 0.000 2.313 215 N HA -0.047 4.686 4.740 -0.011 0.000 0.207 215 N C 0.808 176.309 175.510 -0.015 0.000 1.141 215 N CA -0.121 52.914 53.050 -0.025 0.000 0.830 215 N CB -0.236 38.228 38.487 -0.037 0.000 1.008 215 N HN 0.492 nan 8.380 nan 0.000 0.481 216 D N 0.053 120.446 120.400 -0.012 0.000 2.097 216 D HA -0.122 4.511 4.640 -0.011 0.000 0.195 216 D C 0.917 177.216 176.300 -0.003 0.000 0.989 216 D CA 1.174 55.169 54.000 -0.007 0.000 0.827 216 D CB -0.345 40.451 40.800 -0.007 0.000 0.966 216 D HN 0.196 nan 8.370 nan 0.000 0.456 217 S N -1.418 114.280 115.700 -0.003 0.000 2.726 217 S HA 0.408 4.872 4.470 -0.011 0.000 0.308 217 S C 0.812 175.415 174.600 0.005 0.000 1.115 217 S CA -0.872 57.329 58.200 0.001 0.000 0.965 217 S CB 1.716 64.916 63.200 -0.000 0.000 1.145 217 S HN 0.036 nan 8.310 nan 0.000 0.532 218 L N 1.526 122.754 121.223 0.009 0.000 2.005 218 L HA 0.020 4.354 4.340 -0.011 0.000 0.207 218 L C 2.602 179.480 176.870 0.014 0.000 1.072 218 L CA 2.217 57.066 54.840 0.014 0.000 0.744 218 L CB -1.239 40.830 42.059 0.016 0.000 0.895 218 L HN 0.948 nan 8.230 nan 0.000 0.433 219 E N -1.421 118.784 120.200 0.008 0.000 2.153 219 E HA -0.209 4.135 4.350 -0.011 0.000 0.194 219 E C 1.684 178.285 176.600 0.002 0.000 0.988 219 E CA 1.251 57.654 56.400 0.006 0.000 0.811 219 E CB -0.463 29.237 29.700 0.001 0.000 0.746 219 E HN 0.493 nan 8.360 nan 0.000 0.466 220 N N 1.094 119.792 118.700 -0.002 0.000 2.216 220 N HA -0.038 4.695 4.740 -0.011 0.000 0.183 220 N C 1.740 177.246 175.510 -0.006 0.000 1.017 220 N CA 0.742 53.786 53.050 -0.009 0.000 0.861 220 N CB -0.147 38.332 38.487 -0.014 0.000 0.986 220 N HN 0.181 nan 8.380 nan 0.000 0.428 221 R N 0.452 120.953 120.500 0.002 0.000 2.096 221 R HA 0.012 4.345 4.340 -0.011 0.000 0.235 221 R C 2.146 178.461 176.300 0.025 0.000 1.127 221 R CA 0.815 56.920 56.100 0.008 0.000 0.968 221 R CB -0.240 30.068 30.300 0.013 0.000 0.861 221 R HN 0.248 nan 8.270 nan 0.000 0.440 222 M N 0.914 120.533 119.600 0.032 0.000 2.296 222 M HA -0.143 4.331 4.480 -0.011 0.000 0.265 222 M C 1.363 177.691 176.300 0.047 0.000 1.064 222 M CA 1.585 56.915 55.300 0.051 0.000 1.109 222 M CB 0.124 32.751 32.600 0.045 0.000 1.396 222 M HN -0.031 nan 8.290 nan 0.000 0.430 223 K N -0.141 120.269 120.400 0.018 0.000 2.288 223 K HA -0.061 4.253 4.320 -0.011 0.000 0.201 223 K C 1.169 177.763 176.600 -0.010 0.000 1.048 223 K CA 0.850 57.136 56.287 -0.002 0.000 0.956 223 K CB -0.053 32.432 32.500 -0.026 0.000 0.746 223 K HN 0.416 nan 8.250 nan 0.000 0.461 224 N N 0.531 119.233 118.700 0.003 0.000 2.405 224 N HA -0.028 4.706 4.740 -0.011 0.000 0.175 224 N C -0.104 175.450 175.510 0.073 0.000 1.051 224 N CA 0.409 53.457 53.050 -0.004 0.000 0.899 224 N CB 0.187 38.663 38.487 -0.019 0.000 1.000 224 N HN 0.078 nan 8.380 nan 0.000 0.451 225 N N 2.690 121.456 118.700 0.110 0.000 2.663 225 N HA 0.062 4.796 4.740 -0.011 0.000 0.250 225 N C -0.104 175.596 175.510 0.316 0.000 1.129 225 N CA 0.120 53.274 53.050 0.174 0.000 0.995 225 N CB 0.626 39.214 38.487 0.168 0.000 1.324 225 N HN 0.279 nan 8.380 nan 0.000 0.512 226 R N -0.324 120.393 120.500 0.361 0.000 2.734 226 R HA 0.487 4.821 4.340 -0.011 0.000 0.271 226 R C -1.914 174.730 176.300 0.574 0.000 1.021 226 R CA -0.649 55.737 56.100 0.476 0.000 0.893 226 R CB 0.530 30.984 30.300 0.258 0.000 1.244 226 R HN -0.095 nan 8.270 nan 0.000 0.464 227 V N 1.216 121.511 119.914 0.635 0.000 2.513 227 V HA 0.463 4.577 4.120 -0.011 0.000 0.299 227 V C -0.182 176.180 176.094 0.447 0.000 1.035 227 V CA -0.667 61.979 62.300 0.578 0.000 0.889 227 V CB 1.808 34.021 31.823 0.650 0.000 0.988 227 V HN 0.729 nan 8.190 nan 0.000 0.440 228 E N 3.715 124.192 120.200 0.462 0.000 2.227 228 E HA 0.538 4.882 4.350 -0.011 0.000 0.268 228 E C -1.259 175.536 176.600 0.326 0.000 0.907 228 E CA -0.828 55.783 56.400 0.352 0.000 0.786 228 E CB 2.274 32.291 29.700 0.528 0.000 1.191 228 E HN 0.367 nan 8.360 nan 0.000 0.411 229 I N 2.923 123.577 120.570 0.141 0.000 2.321 229 I HA 0.289 4.452 4.170 -0.011 0.000 0.291 229 I C -0.642 175.440 176.117 -0.057 0.000 0.998 229 I CA -0.341 60.951 61.300 -0.012 0.000 1.227 229 I CB -0.006 37.847 38.000 -0.244 0.000 1.368 229 I HN 0.427 nan 8.210 nan 0.000 0.466 230 F N 6.087 125.881 119.950 -0.260 0.000 2.458 230 F HA 0.492 5.012 4.527 -0.012 0.000 0.336 230 F C -0.065 175.577 175.800 -0.263 0.000 1.114 230 F CA -0.693 57.189 58.000 -0.196 0.000 0.987 230 F CB 1.343 40.341 39.000 -0.004 0.000 1.130 230 F HN 0.153 nan 8.300 nan 0.000 0.458 231 F N 1.389 121.410 119.950 0.118 0.000 2.404 231 F HA 0.422 4.941 4.527 -0.013 0.000 0.339 231 F C 0.474 176.356 175.800 0.137 0.000 1.105 231 F CA -0.650 57.418 58.000 0.114 0.000 1.087 231 F CB 1.648 40.677 39.000 0.048 0.000 1.143 231 F HN 0.293 nan 8.300 nan 0.000 0.491 232 S N 2.565 118.453 115.700 0.313 0.000 2.474 232 S HA 0.650 5.114 4.470 -0.011 0.000 0.321 232 S C -0.589 174.124 174.600 0.189 0.000 1.080 232 S CA -0.223 58.110 58.200 0.222 0.000 1.106 232 S CB 0.947 64.254 63.200 0.178 0.000 0.984 232 S HN 0.801 nan 8.310 nan 0.000 0.464 233 T N 2.835 117.473 114.554 0.140 0.000 2.889 233 T HA 0.473 4.817 4.350 -0.011 0.000 0.315 233 T C -1.513 173.226 174.700 0.065 0.000 1.291 233 T CA -0.690 61.473 62.100 0.105 0.000 1.028 233 T CB 1.397 70.325 68.868 0.100 0.000 1.235 233 T HN 0.794 nan 8.240 nan 0.000 0.491 234 D N 1.952 122.382 120.400 0.049 0.000 2.423 234 D HA 0.551 5.184 4.640 -0.011 0.000 0.255 234 D C 1.547 177.861 176.300 0.023 0.000 1.174 234 D CA -0.075 53.944 54.000 0.033 0.000 1.008 234 D CB 0.510 41.326 40.800 0.027 0.000 1.101 234 D HN 0.580 nan 8.370 nan 0.000 0.516 235 A N 0.439 123.269 122.820 0.015 0.000 1.972 235 A HA -0.228 4.085 4.320 -0.011 0.000 0.219 235 A C 1.787 179.374 177.584 0.005 0.000 1.169 235 A CA 1.401 53.441 52.037 0.006 0.000 0.635 235 A CB -0.749 18.254 19.000 0.004 0.000 0.810 235 A HN 0.587 nan 8.150 nan 0.000 0.446 236 N N 0.301 119.007 118.700 0.011 0.000 2.207 236 N HA -0.082 4.651 4.740 -0.011 0.000 0.182 236 N C 0.908 176.426 175.510 0.014 0.000 1.020 236 N CA 1.386 54.443 53.050 0.011 0.000 0.858 236 N CB -0.424 38.071 38.487 0.014 0.000 0.991 236 N HN 0.388 nan 8.380 nan 0.000 0.427 237 D N 0.867 121.278 120.400 0.019 0.000 2.224 237 D HA -0.035 4.599 4.640 -0.011 0.000 0.205 237 D C 2.036 178.340 176.300 0.007 0.000 0.965 237 D CA 0.049 54.061 54.000 0.021 0.000 0.852 237 D CB -0.163 40.660 40.800 0.038 0.000 0.947 237 D HN 0.145 nan 8.370 nan 0.000 0.494 238 L N 0.651 121.874 121.223 0.001 0.000 2.043 238 L HA -0.246 4.087 4.340 -0.011 0.000 0.212 238 L C 2.114 178.977 176.870 -0.012 0.000 1.075 238 L CA 1.247 56.073 54.840 -0.024 0.000 0.752 238 L CB -0.133 41.909 42.059 -0.029 0.000 0.891 238 L HN -0.076 nan 8.230 nan 0.000 0.432 239 S N -0.362 115.343 115.700 0.009 0.000 2.356 239 S HA -0.210 4.253 4.470 -0.011 0.000 0.223 239 S C 1.831 176.462 174.600 0.052 0.000 1.032 239 S CA 1.593 59.822 58.200 0.048 0.000 1.005 239 S CB -0.258 62.963 63.200 0.035 0.000 0.867 239 S HN 0.451 nan 8.310 nan 0.000 0.449 240 K N 0.875 121.286 120.400 0.019 0.000 2.026 240 K HA -0.037 4.276 4.320 -0.011 0.000 0.208 240 K C 2.049 178.639 176.600 -0.016 0.000 1.048 240 K CA 1.346 57.635 56.287 0.004 0.000 0.929 240 K CB -0.483 32.020 32.500 0.005 0.000 0.713 240 K HN 0.315 nan 8.250 nan 0.000 0.439 241 I N 0.598 121.142 120.570 -0.043 0.000 2.163 241 I HA -0.338 3.826 4.170 -0.011 0.000 0.243 241 I C 2.661 178.725 176.117 -0.088 0.000 1.085 241 I CA 1.430 62.654 61.300 -0.126 0.000 1.347 241 I CB -0.524 37.304 38.000 -0.287 0.000 1.044 241 I HN 0.327 nan 8.210 nan 0.000 0.408 242 H N 0.759 119.742 119.070 -0.145 0.000 2.321 242 H HA -0.212 4.337 4.556 -0.012 0.000 0.295 242 H C 2.418 177.710 175.328 -0.059 0.000 1.102 242 H CA 2.101 58.085 56.048 -0.106 0.000 1.266 242 H CB 0.248 29.962 29.762 -0.080 0.000 1.363 242 H HN 0.286 nan 8.280 nan 0.000 0.492 243 S N 0.416 116.038 115.700 -0.129 0.000 2.355 243 S HA -0.112 4.352 4.470 -0.011 0.000 0.222 243 S C 2.316 176.858 174.600 -0.098 0.000 1.031 243 S CA 1.175 59.285 58.200 -0.149 0.000 0.993 243 S CB -0.197 62.959 63.200 -0.074 0.000 0.859 243 S HN 0.350 nan 8.310 nan 0.000 0.453 244 I N 1.390 121.925 120.570 -0.059 0.000 2.361 244 I HA -0.171 3.993 4.170 -0.011 0.000 0.251 244 I C 1.915 178.032 176.117 -0.001 0.000 1.133 244 I CA 1.001 62.282 61.300 -0.032 0.000 1.413 244 I CB -0.292 37.697 38.000 -0.018 0.000 1.073 244 I HN 0.239 nan 8.210 nan 0.000 0.424 245 L N -0.267 120.958 121.223 0.003 0.000 2.131 245 L HA -0.167 4.166 4.340 -0.011 0.000 0.206 245 L C 2.037 178.989 176.870 0.137 0.000 1.087 245 L CA 1.037 55.955 54.840 0.129 0.000 0.767 245 L CB -0.561 41.535 42.059 0.061 0.000 0.917 245 L HN 0.177 nan 8.230 nan 0.000 0.441 246 D N 0.255 120.635 120.400 -0.032 0.000 2.084 246 D HA -0.205 4.429 4.640 -0.011 0.000 0.194 246 D C 2.003 178.291 176.300 -0.020 0.000 0.990 246 D CA 1.428 55.392 54.000 -0.060 0.000 0.826 246 D CB -0.274 40.405 40.800 -0.202 0.000 0.971 246 D HN 0.312 nan 8.370 nan 0.000 0.453 247 N N 0.844 119.517 118.700 -0.046 0.000 2.104 247 N HA -0.252 4.482 4.740 -0.011 0.000 0.190 247 N C 1.650 177.119 175.510 -0.068 0.000 1.024 247 N CA 1.568 54.588 53.050 -0.050 0.000 0.853 247 N CB -0.195 38.260 38.487 -0.054 0.000 1.008 247 N HN 0.141 nan 8.380 nan 0.000 0.424 248 E N -0.424 119.719 120.200 -0.096 0.000 2.299 248 E HA 0.036 4.379 4.350 -0.011 0.000 0.193 248 E C -0.106 176.231 176.600 -0.438 0.000 0.998 248 E CA 0.576 56.814 56.400 -0.270 0.000 0.851 248 E CB -0.153 29.344 29.700 -0.339 0.000 0.795 248 E HN 0.417 nan 8.360 nan 0.000 0.492 249 F N 0.418 120.370 119.950 0.002 0.000 2.879 249 F HA 0.468 4.990 4.527 -0.008 0.000 0.354 249 F C -0.420 175.375 175.800 -0.009 0.000 1.291 249 F CA -0.581 57.426 58.000 0.011 0.000 1.238 249 F CB 0.201 39.219 39.000 0.029 0.000 1.005 249 F HN -0.151 nan 8.300 nan 0.000 0.508 250 N N 0.000 118.753 118.700 0.088 0.000 1.763 250 N HA 0.000 4.734 4.740 -0.011 0.000 0.220 250 N CA 0.000 53.079 53.050 0.048 0.000 0.885 250 N CB 0.000 38.504 38.487 0.029 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667