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 1m1u_1_A DATA FIRST_RESID 132 DATA SEQUENCE DSDIAFLIDG SGSIIPHDFR RMKEFVSTVM EQLKKSKTLF SLMQYSEEFR DATA SEQUENCE IHFTFKEFQN NPNPRSLVKP ITQLLGRTHT ATGIRKVVRE LFNITNGARK DATA SEQUENCE NAFKILVVIT DGEKFGDPLG YEDVIPEADR EGVIRYVIGV GDAFRSEKSR DATA SEQUENCE QELNTIASKP PRDHVFQVNN FEALKTIQNQ LREK 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 132 D HA 0.000 nan 4.640 nan 0.000 0.175 132 D C 0.000 176.392 176.300 0.153 0.000 2.045 132 D CA 0.000 54.054 54.000 0.089 0.000 0.868 132 D CB 0.000 40.906 40.800 0.176 0.000 0.688 133 S N 0.717 116.449 115.700 0.054 0.000 2.647 133 S HA 0.443 4.891 4.470 -0.036 0.000 0.300 133 S C -1.466 173.066 174.600 -0.113 0.000 1.129 133 S CA -0.648 57.569 58.200 0.028 0.000 1.029 133 S CB 2.076 65.278 63.200 0.004 0.000 1.007 133 S HN 0.037 nan 8.310 nan 0.000 0.484 134 D N 2.858 123.191 120.400 -0.111 0.000 2.373 134 D HA 0.398 5.017 4.640 -0.036 0.000 0.227 134 D C -0.449 175.943 176.300 0.154 0.000 1.091 134 D CA -0.101 53.748 54.000 -0.252 0.000 0.840 134 D CB 0.929 41.451 40.800 -0.463 0.000 1.060 134 D HN 0.402 nan 8.370 nan 0.000 0.502 135 I N 1.880 122.533 120.570 0.139 0.000 2.355 135 I HA 0.469 4.618 4.170 -0.036 0.000 0.288 135 I C 0.174 176.310 176.117 0.031 0.000 0.999 135 I CA -0.836 60.509 61.300 0.074 0.000 1.163 135 I CB 1.629 39.515 38.000 -0.190 0.000 1.316 135 I HN 0.211 nan 8.210 nan 0.000 0.454 136 A N 6.633 129.456 122.820 0.005 0.000 2.325 136 A HA 0.868 5.166 4.320 -0.036 0.000 0.333 136 A C -1.123 176.255 177.584 -0.343 0.000 1.155 136 A CA -0.309 51.581 52.037 -0.245 0.000 0.814 136 A CB 0.716 19.540 19.000 -0.292 0.000 1.206 136 A HN 0.537 nan 8.150 nan 0.000 0.482 137 F N 0.792 120.753 119.950 0.018 0.000 2.482 137 F HA 0.533 5.036 4.527 -0.039 0.000 0.331 137 F C -0.257 175.586 175.800 0.073 0.000 1.115 137 F CA -0.665 57.387 58.000 0.086 0.000 0.955 137 F CB 2.068 41.115 39.000 0.079 0.000 1.136 137 F HN 0.354 nan 8.300 nan 0.000 0.452 138 L N 6.316 127.728 121.223 0.316 0.000 2.301 138 L HA 0.573 4.892 4.340 -0.036 0.000 0.278 138 L C -0.518 176.599 176.870 0.411 0.000 1.022 138 L CA -0.597 54.432 54.840 0.317 0.000 0.854 138 L CB 0.384 42.577 42.059 0.224 0.000 1.226 138 L HN 0.524 nan 8.230 nan 0.000 0.429 139 I N 0.341 121.141 120.570 0.383 0.000 2.359 139 I HA 0.465 4.613 4.170 -0.036 0.000 0.294 139 I C -0.286 175.912 176.117 0.134 0.000 0.987 139 I CA -0.621 60.834 61.300 0.260 0.000 1.225 139 I CB 1.408 39.471 38.000 0.106 0.000 1.366 139 I HN 0.400 nan 8.210 nan 0.000 0.466 140 D N 5.014 125.414 120.400 -0.001 0.000 2.358 140 D HA 0.197 4.815 4.640 -0.036 0.000 0.258 140 D C 0.812 177.040 176.300 -0.120 0.000 1.223 140 D CA 0.223 53.984 54.000 -0.398 0.000 0.886 140 D CB 1.629 42.364 40.800 -0.109 0.000 1.120 140 D HN 0.897 nan 8.370 nan 0.000 0.482 141 G N 2.204 110.851 108.800 -0.256 0.000 3.324 141 G HA2 0.039 3.977 3.960 -0.036 0.000 0.251 141 G HA3 0.039 3.977 3.960 -0.036 0.000 0.251 141 G C 0.674 175.433 174.900 -0.236 0.000 1.072 141 G CA 0.061 45.079 45.100 -0.138 0.000 0.787 141 G HN 0.509 nan 8.290 nan 0.000 0.537 142 S N -0.621 114.953 115.700 -0.210 0.000 2.598 142 S HA 0.364 4.812 4.470 -0.036 0.000 0.256 142 S C 1.815 176.355 174.600 -0.100 0.000 1.350 142 S CA 0.403 58.523 58.200 -0.135 0.000 0.984 142 S CB 1.187 64.350 63.200 -0.062 0.000 0.930 142 S HN 0.267 nan 8.310 nan 0.000 0.577 143 G N 0.498 109.260 108.800 -0.064 0.000 2.443 143 G HA2 -0.162 3.776 3.960 -0.036 0.000 0.219 143 G HA3 -0.162 3.776 3.960 -0.036 0.000 0.219 143 G C 1.628 176.507 174.900 -0.034 0.000 1.131 143 G CA 0.811 45.878 45.100 -0.054 0.000 0.775 143 G HN 1.066 nan 8.290 nan 0.000 0.547 144 S N 0.259 115.947 115.700 -0.019 0.000 2.419 144 S HA 0.060 4.508 4.470 -0.036 0.000 0.233 144 S C 1.159 175.758 174.600 -0.002 0.000 1.016 144 S CA 0.099 58.290 58.200 -0.015 0.000 0.974 144 S CB -0.168 63.024 63.200 -0.013 0.000 0.786 144 S HN 0.064 nan 8.310 nan 0.000 0.492 145 I N 3.087 123.658 120.570 0.002 0.000 2.483 145 I HA 0.248 4.396 4.170 -0.036 0.000 0.291 145 I C 0.134 176.274 176.117 0.039 0.000 1.112 145 I CA -1.161 60.160 61.300 0.036 0.000 1.350 145 I CB -0.974 37.066 38.000 0.066 0.000 1.419 145 I HN 0.194 nan 8.210 nan 0.000 0.523 146 I N 10.395 131.000 120.570 0.057 0.000 2.752 146 I HA 0.020 4.168 4.170 -0.036 0.000 0.287 146 I C -1.035 175.150 176.117 0.113 0.000 1.188 146 I CA -1.130 60.211 61.300 0.067 0.000 1.427 146 I CB 0.064 38.105 38.000 0.069 0.000 1.365 146 I HN 0.390 nan 8.210 nan 0.000 0.585 147 P HA -0.237 nan 4.420 nan 0.000 0.216 147 P C 1.678 179.080 177.300 0.171 0.000 1.150 147 P CA 1.443 64.616 63.100 0.121 0.000 0.843 147 P CB -0.035 31.710 31.700 0.075 0.000 0.787 148 H N -0.114 118.999 119.070 0.072 0.000 2.352 148 H HA -0.130 4.404 4.556 -0.037 0.000 0.299 148 H C 1.289 176.660 175.328 0.071 0.000 1.097 148 H CA 1.751 57.837 56.048 0.065 0.000 1.311 148 H CB -0.292 29.500 29.762 0.049 0.000 1.377 148 H HN 0.068 nan 8.280 nan 0.000 0.504 149 D N -0.205 120.339 120.400 0.239 0.000 2.183 149 D HA -0.126 4.493 4.640 -0.036 0.000 0.203 149 D C 2.051 178.424 176.300 0.122 0.000 0.969 149 D CA 0.400 54.499 54.000 0.165 0.000 0.842 149 D CB -0.592 40.293 40.800 0.141 0.000 0.957 149 D HN 0.299 nan 8.370 nan 0.000 0.484 150 F N 1.952 121.905 119.950 0.006 0.000 2.186 150 F HA -0.085 4.424 4.527 -0.030 0.000 0.299 150 F C 2.403 178.183 175.800 -0.034 0.000 1.090 150 F CA 1.088 59.075 58.000 -0.021 0.000 1.307 150 F CB -0.002 38.982 39.000 -0.028 0.000 1.019 150 F HN -0.230 nan 8.300 nan 0.000 0.489 151 R N 0.025 120.537 120.500 0.020 0.000 2.081 151 R HA -0.147 4.172 4.340 -0.036 0.000 0.235 151 R C 2.411 178.631 176.300 -0.133 0.000 1.131 151 R CA 1.145 57.194 56.100 -0.085 0.000 0.960 151 R CB -0.188 30.067 30.300 -0.074 0.000 0.856 151 R HN 0.038 nan 8.270 nan 0.000 0.436 152 R N 0.442 120.888 120.500 -0.090 0.000 2.091 152 R HA -0.125 4.194 4.340 -0.036 0.000 0.238 152 R C 2.221 178.476 176.300 -0.076 0.000 1.136 152 R CA 1.827 57.894 56.100 -0.054 0.000 0.959 152 R CB -0.600 29.698 30.300 -0.003 0.000 0.856 152 R HN 0.415 nan 8.270 nan 0.000 0.437 153 M N 0.400 119.909 119.600 -0.152 0.000 2.108 153 M HA -0.190 4.269 4.480 -0.036 0.000 0.261 153 M C 2.062 178.223 176.300 -0.231 0.000 1.066 153 M CA 1.729 56.910 55.300 -0.199 0.000 1.107 153 M CB -0.299 32.112 32.600 -0.315 0.000 1.356 153 M HN 0.033 nan 8.290 nan 0.000 0.406 154 K N 0.098 120.290 120.400 -0.346 0.000 2.155 154 K HA -0.114 4.184 4.320 -0.036 0.000 0.203 154 K C 1.736 178.217 176.600 -0.198 0.000 1.052 154 K CA 1.117 57.215 56.287 -0.315 0.000 0.948 154 K CB -0.113 32.182 32.500 -0.342 0.000 0.728 154 K HN 0.489 nan 8.250 nan 0.000 0.448 155 E N 0.149 120.271 120.200 -0.131 0.000 2.107 155 E HA -0.144 4.184 4.350 -0.036 0.000 0.191 155 E C 1.771 178.325 176.600 -0.077 0.000 0.982 155 E CA 0.722 57.072 56.400 -0.084 0.000 0.809 155 E CB -0.116 29.565 29.700 -0.031 0.000 0.756 155 E HN 0.201 nan 8.360 nan 0.000 0.459 156 F N 1.350 121.185 119.950 -0.191 0.000 2.113 156 F HA -0.199 4.306 4.527 -0.037 0.000 0.297 156 F C 2.112 177.760 175.800 -0.252 0.000 1.103 156 F CA 1.053 58.936 58.000 -0.195 0.000 1.248 156 F CB -0.252 38.638 39.000 -0.183 0.000 0.999 156 F HN -0.227 nan 8.300 nan 0.000 0.475 157 V N -0.248 119.558 119.914 -0.180 0.000 2.332 157 V HA -0.316 3.782 4.120 -0.036 0.000 0.248 157 V C 2.499 178.261 176.094 -0.553 0.000 1.055 157 V CA 2.191 64.135 62.300 -0.594 0.000 1.038 157 V CB -1.019 30.369 31.823 -0.726 0.000 0.651 157 V HN 0.388 nan 8.190 nan 0.000 0.450 158 S N -0.353 115.129 115.700 -0.364 0.000 2.368 158 S HA -0.192 4.256 4.470 -0.036 0.000 0.225 158 S C 2.065 176.498 174.600 -0.279 0.000 1.030 158 S CA 1.953 59.983 58.200 -0.285 0.000 0.999 158 S CB -0.385 62.699 63.200 -0.195 0.000 0.844 158 S HN 0.721 nan 8.310 nan 0.000 0.459 159 T N 1.868 116.248 114.554 -0.289 0.000 2.777 159 T HA -0.012 4.316 4.350 -0.036 0.000 0.266 159 T C 1.950 176.465 174.700 -0.309 0.000 1.040 159 T CA 0.957 62.901 62.100 -0.260 0.000 1.141 159 T CB -0.399 68.327 68.868 -0.237 0.000 0.868 159 T HN 0.173 nan 8.240 nan 0.000 0.444 160 V N 1.900 121.551 119.914 -0.439 0.000 2.287 160 V HA -0.212 3.886 4.120 -0.036 0.000 0.248 160 V C 2.546 178.475 176.094 -0.274 0.000 1.053 160 V CA 1.747 63.841 62.300 -0.343 0.000 1.027 160 V CB -0.628 31.034 31.823 -0.269 0.000 0.646 160 V HN 0.492 nan 8.190 nan 0.000 0.447 161 M N -0.746 118.556 119.600 -0.497 0.000 2.149 161 M HA -0.242 4.216 4.480 -0.036 0.000 0.261 161 M C 2.171 178.277 176.300 -0.325 0.000 1.064 161 M CA 1.928 56.696 55.300 -0.886 0.000 1.102 161 M CB -0.523 31.576 32.600 -0.837 0.000 1.369 161 M HN 0.366 nan 8.290 nan 0.000 0.408 162 E N -0.517 119.564 120.200 -0.198 0.000 2.152 162 E HA -0.142 4.186 4.350 -0.036 0.000 0.192 162 E C 2.266 178.847 176.600 -0.031 0.000 0.983 162 E CA 0.715 57.069 56.400 -0.077 0.000 0.818 162 E CB 0.188 29.835 29.700 -0.087 0.000 0.758 162 E HN 0.386 nan 8.360 nan 0.000 0.467 163 Q N -0.011 119.754 119.800 -0.058 0.000 2.061 163 Q HA 0.020 4.338 4.340 -0.036 0.000 0.195 163 Q C 1.820 177.844 176.000 0.039 0.000 0.967 163 Q CA 0.819 56.606 55.803 -0.026 0.000 0.829 163 Q CB 0.138 28.833 28.738 -0.072 0.000 0.900 163 Q HN 0.323 nan 8.270 nan 0.000 0.450 164 L N 1.457 122.738 121.223 0.098 0.000 2.660 164 L HA 0.137 4.456 4.340 -0.036 0.000 0.238 164 L C 0.891 177.954 176.870 0.321 0.000 1.161 164 L CA -0.031 54.928 54.840 0.198 0.000 0.937 164 L CB -0.399 41.824 42.059 0.273 0.000 1.122 164 L HN -0.056 nan 8.230 nan 0.000 0.435 165 K N 2.671 123.235 120.400 0.274 0.000 2.245 165 K HA 0.083 4.382 4.320 -0.036 0.000 0.281 165 K C -0.428 176.298 176.600 0.210 0.000 1.079 165 K CA 0.156 56.639 56.287 0.327 0.000 1.000 165 K CB 0.130 32.770 32.500 0.233 0.000 1.038 165 K HN 0.200 nan 8.250 nan 0.000 0.430 166 K N 1.714 122.231 120.400 0.193 0.000 2.207 166 K HA 0.090 4.389 4.320 -0.036 0.000 0.255 166 K C 1.139 177.810 176.600 0.119 0.000 0.941 166 K CA -0.513 55.841 56.287 0.113 0.000 0.825 166 K CB 1.686 34.225 32.500 0.066 0.000 1.119 166 K HN 0.534 nan 8.250 nan 0.000 0.430 167 S N 1.892 117.647 115.700 0.091 0.000 2.420 167 S HA -0.192 4.257 4.470 -0.036 0.000 0.237 167 S C 0.832 175.480 174.600 0.080 0.000 1.023 167 S CA 1.057 59.308 58.200 0.085 0.000 0.991 167 S CB -0.225 63.011 63.200 0.058 0.000 0.792 167 S HN 0.582 nan 8.310 nan 0.000 0.488 168 K N 1.013 121.450 120.400 0.062 0.000 2.440 168 K HA 0.225 4.523 4.320 -0.036 0.000 0.206 168 K C -0.587 176.024 176.600 0.019 0.000 1.025 168 K CA -0.019 56.295 56.287 0.044 0.000 1.135 168 K CB 0.732 33.254 32.500 0.038 0.000 0.856 168 K HN 0.189 nan 8.250 nan 0.000 0.502 169 T N 1.957 116.521 114.554 0.016 0.000 2.815 169 T HA 0.405 4.733 4.350 -0.036 0.000 0.289 169 T C -0.349 174.262 174.700 -0.149 0.000 1.000 169 T CA -0.546 61.481 62.100 -0.122 0.000 0.958 169 T CB 1.147 69.901 68.868 -0.190 0.000 0.944 169 T HN 0.033 nan 8.240 nan 0.000 0.442 170 L N 3.229 124.344 121.223 -0.179 0.000 2.344 170 L HA 0.700 5.018 4.340 -0.036 0.000 0.272 170 L C -0.861 175.843 176.870 -0.276 0.000 1.035 170 L CA -0.951 53.911 54.840 0.037 0.000 0.807 170 L CB 1.165 43.405 42.059 0.302 0.000 1.237 170 L HN 0.528 nan 8.230 nan 0.000 0.442 171 F N 0.092 119.898 119.950 -0.241 0.000 2.546 171 F HA 0.584 5.088 4.527 -0.038 0.000 0.320 171 F C 0.241 175.974 175.800 -0.112 0.000 1.076 171 F CA -0.484 57.403 58.000 -0.188 0.000 0.928 171 F CB 2.241 41.002 39.000 -0.398 0.000 1.189 171 F HN 0.315 nan 8.300 nan 0.000 0.465 172 S N 2.606 118.163 115.700 -0.238 0.000 2.588 172 S HA 0.864 5.312 4.470 -0.036 0.000 0.275 172 S C -1.936 172.239 174.600 -0.707 0.000 1.130 172 S CA -0.585 57.138 58.200 -0.796 0.000 0.855 172 S CB 1.545 63.805 63.200 -1.566 0.000 1.116 172 S HN 0.733 nan 8.310 nan 0.000 0.472 173 L N 3.912 124.510 121.223 -1.042 0.000 2.482 173 L HA 0.706 5.025 4.340 -0.036 0.000 0.263 173 L C -1.345 175.364 176.870 -0.268 0.000 0.957 173 L CA -0.471 54.059 54.840 -0.516 0.000 0.836 173 L CB 1.918 43.663 42.059 -0.524 0.000 1.324 173 L HN 0.896 nan 8.230 nan 0.000 0.406 174 M N 4.407 123.995 119.600 -0.021 0.000 2.393 174 M HA 0.436 4.894 4.480 -0.036 0.000 0.299 174 M C -1.562 174.895 176.300 0.262 0.000 1.103 174 M CA -0.376 54.974 55.300 0.083 0.000 0.910 174 M CB 2.100 34.732 32.600 0.054 0.000 1.659 174 M HN 0.784 nan 8.290 nan 0.000 0.445 175 Q N 3.544 123.532 119.800 0.313 0.000 2.215 175 Q HA 0.600 4.918 4.340 -0.036 0.000 0.256 175 Q C -2.096 174.108 176.000 0.340 0.000 0.972 175 Q CA -0.623 55.398 55.803 0.362 0.000 0.889 175 Q CB 1.920 30.952 28.738 0.490 0.000 1.281 175 Q HN 0.729 nan 8.270 nan 0.000 0.456 176 Y N -0.500 119.895 120.300 0.158 0.000 2.597 176 Y HA 0.681 5.206 4.550 -0.042 0.000 0.340 176 Y C -0.876 174.986 175.900 -0.063 0.000 1.097 176 Y CA -0.116 57.999 58.100 0.025 0.000 1.037 176 Y CB 1.171 39.773 38.460 0.237 0.000 1.305 176 Y HN 0.757 nan 8.280 nan 0.000 0.463 177 S N 0.411 115.961 115.700 -0.250 0.000 4.135 177 S HA 0.162 4.610 4.470 -0.036 0.000 0.190 177 S C 0.547 174.908 174.600 -0.399 0.000 1.236 177 S CA 0.168 58.212 58.200 -0.261 0.000 1.194 177 S CB 0.132 63.177 63.200 -0.258 0.000 1.975 177 S HN 0.853 nan 8.310 nan 0.000 0.727 178 E N 2.317 122.148 120.200 -0.615 0.000 2.307 178 E HA 0.141 4.470 4.350 -0.036 0.000 0.195 178 E C 0.367 176.408 176.600 -0.933 0.000 0.975 178 E CA 0.380 56.134 56.400 -1.077 0.000 0.878 178 E CB -0.095 29.147 29.700 -0.762 0.000 0.845 178 E HN 0.840 nan 8.360 nan 0.000 0.488 179 E N 0.230 119.985 120.200 -0.742 0.000 2.232 179 E HA 0.537 4.865 4.350 -0.036 0.000 0.265 179 E C -1.118 174.963 176.600 -0.865 0.000 1.001 179 E CA -0.901 55.124 56.400 -0.624 0.000 0.870 179 E CB 1.008 30.544 29.700 -0.274 0.000 1.175 179 E HN -0.070 nan 8.360 nan 0.000 0.407 180 F N -0.066 119.885 119.950 0.001 0.000 2.551 180 F HA 0.513 5.027 4.527 -0.021 0.000 0.316 180 F C 0.046 175.829 175.800 -0.029 0.000 1.089 180 F CA -0.972 57.043 58.000 0.025 0.000 0.915 180 F CB 2.243 41.262 39.000 0.032 0.000 1.186 180 F HN 0.381 nan 8.300 nan 0.000 0.456 181 R N 3.264 123.823 120.500 0.098 0.000 2.502 181 R HA 0.579 4.897 4.340 -0.036 0.000 0.298 181 R C -1.712 174.465 176.300 -0.206 0.000 1.018 181 R CA -0.463 55.571 56.100 -0.110 0.000 0.899 181 R CB 1.047 31.187 30.300 -0.266 0.000 1.181 181 R HN 0.783 nan 8.270 nan 0.000 0.444 182 I N 5.416 125.892 120.570 -0.157 0.000 2.294 182 I HA 0.102 4.250 4.170 -0.036 0.000 0.295 182 I C 0.655 176.674 176.117 -0.163 0.000 1.098 182 I CA -0.241 60.974 61.300 -0.142 0.000 1.277 182 I CB 0.883 38.827 38.000 -0.093 0.000 1.434 182 I HN 0.792 nan 8.210 nan 0.000 0.498 183 H N 5.981 125.049 119.070 -0.002 0.000 2.395 183 H HA 0.024 4.561 4.556 -0.031 0.000 0.299 183 H C -0.354 175.123 175.328 0.249 0.000 1.070 183 H CA 1.500 57.620 56.048 0.120 0.000 1.356 183 H CB 0.101 29.973 29.762 0.183 0.000 1.401 183 H HN 0.584 nan 8.280 nan 0.000 0.524 184 F N -1.325 118.704 119.950 0.132 0.000 2.622 184 F HA 0.394 4.899 4.527 -0.037 0.000 0.318 184 F C -0.399 175.399 175.800 -0.002 0.000 1.135 184 F CA -1.353 56.702 58.000 0.091 0.000 1.015 184 F CB 0.613 39.704 39.000 0.152 0.000 1.275 184 F HN -0.147 nan 8.300 nan 0.000 0.457 185 T N -1.000 113.622 114.554 0.113 0.000 2.810 185 T HA 0.384 4.712 4.350 -0.036 0.000 0.277 185 T C 0.575 175.317 174.700 0.069 0.000 0.973 185 T CA -0.219 61.851 62.100 -0.050 0.000 0.949 185 T CB 0.696 69.587 68.868 0.037 0.000 1.075 185 T HN 0.499 nan 8.240 nan 0.000 0.537 186 F N 0.165 120.202 119.950 0.146 0.000 2.186 186 F HA 0.161 4.669 4.527 -0.031 0.000 0.299 186 F C 2.625 178.577 175.800 0.252 0.000 1.090 186 F CA 1.087 59.210 58.000 0.204 0.000 1.307 186 F CB -0.513 38.544 39.000 0.095 0.000 1.019 186 F HN 0.602 nan 8.300 nan 0.000 0.489 187 K N 0.669 121.277 120.400 0.346 0.000 2.002 187 K HA -0.199 4.099 4.320 -0.036 0.000 0.209 187 K C 1.931 178.663 176.600 0.219 0.000 1.048 187 K CA 1.863 58.292 56.287 0.238 0.000 0.930 187 K CB -0.181 32.419 32.500 0.167 0.000 0.714 187 K HN 0.258 nan 8.250 nan 0.000 0.438 188 E N -0.390 119.946 120.200 0.225 0.000 2.160 188 E HA -0.215 4.113 4.350 -0.036 0.000 0.195 188 E C 1.834 178.564 176.600 0.216 0.000 0.991 188 E CA 1.215 57.735 56.400 0.200 0.000 0.810 188 E CB -0.187 29.646 29.700 0.222 0.000 0.742 188 E HN 0.322 nan 8.360 nan 0.000 0.466 189 F N 1.780 121.859 119.950 0.216 0.000 2.163 189 F HA -0.143 4.362 4.527 -0.038 0.000 0.297 189 F C 2.434 178.325 175.800 0.152 0.000 1.094 189 F CA 1.465 59.577 58.000 0.187 0.000 1.290 189 F CB -0.055 39.162 39.000 0.363 0.000 1.017 189 F HN -0.119 nan 8.300 nan 0.000 0.483 190 Q N 0.271 120.185 119.800 0.190 0.000 2.170 190 Q HA -0.222 4.097 4.340 -0.036 0.000 0.203 190 Q C 1.620 177.597 176.000 -0.038 0.000 0.976 190 Q CA 1.933 57.780 55.803 0.073 0.000 0.858 190 Q CB -0.322 28.520 28.738 0.173 0.000 0.907 190 Q HN 0.619 nan 8.270 nan 0.000 0.433 191 N N -0.167 118.525 118.700 -0.013 0.000 2.416 191 N HA -0.062 4.656 4.740 -0.036 0.000 0.177 191 N C -0.070 175.389 175.510 -0.085 0.000 1.036 191 N CA 0.272 53.306 53.050 -0.027 0.000 0.901 191 N CB 0.306 38.803 38.487 0.016 0.000 0.976 191 N HN 0.028 nan 8.380 nan 0.000 0.444 192 N N 0.133 118.737 118.700 -0.160 0.000 2.751 192 N HA 0.120 4.839 4.740 -0.036 0.000 0.234 192 N C -2.803 172.463 175.510 -0.406 0.000 1.403 192 N CA -1.572 51.356 53.050 -0.203 0.000 0.747 192 N CB 1.019 39.434 38.487 -0.120 0.000 1.326 192 N HN -0.114 nan 8.380 nan 0.000 0.532 193 P HA 0.088 nan 4.420 nan 0.000 0.261 193 P C -0.715 176.355 177.300 -0.384 0.000 1.650 193 P CA 0.011 62.533 63.100 -0.964 0.000 0.846 193 P CB -0.444 30.819 31.700 -0.728 0.000 1.758 194 N N 1.668 120.217 118.700 -0.251 0.000 2.609 194 N HA 0.185 4.904 4.740 -0.036 0.000 0.234 194 N C -1.775 173.676 175.510 -0.098 0.000 1.001 194 N CA -2.398 50.578 53.050 -0.124 0.000 0.926 194 N CB 1.141 39.560 38.487 -0.113 0.000 1.130 194 N HN -0.100 nan 8.380 nan 0.000 0.510 195 P HA -0.180 nan 4.420 nan 0.000 0.214 195 P C 1.086 178.304 177.300 -0.137 0.000 1.169 195 P CA 1.634 64.684 63.100 -0.084 0.000 0.908 195 P CB 0.316 31.962 31.700 -0.089 0.000 0.791 196 R N -0.753 119.683 120.500 -0.107 0.000 2.152 196 R HA -0.053 4.266 4.340 -0.036 0.000 0.232 196 R C 2.414 178.659 176.300 -0.091 0.000 1.117 196 R CA 1.466 57.507 56.100 -0.098 0.000 0.981 196 R CB -1.364 28.890 30.300 -0.077 0.000 0.870 196 R HN 0.260 nan 8.270 nan 0.000 0.451 197 S N 1.020 116.662 115.700 -0.095 0.000 2.387 197 S HA 0.006 4.455 4.470 -0.036 0.000 0.226 197 S C 2.000 176.542 174.600 -0.097 0.000 1.026 197 S CA 0.492 58.642 58.200 -0.083 0.000 0.972 197 S CB 0.037 63.188 63.200 -0.082 0.000 0.814 197 S HN 0.205 nan 8.310 nan 0.000 0.477 198 L N 0.759 121.881 121.223 -0.167 0.000 2.131 198 L HA 0.092 4.410 4.340 -0.036 0.000 0.206 198 L C 2.325 179.127 176.870 -0.114 0.000 1.087 198 L CA 0.601 55.302 54.840 -0.232 0.000 0.767 198 L CB -0.281 41.375 42.059 -0.671 0.000 0.917 198 L HN 0.212 nan 8.230 nan 0.000 0.441 199 V N -0.390 119.453 119.914 -0.119 0.000 2.878 199 V HA -0.140 3.958 4.120 -0.036 0.000 0.250 199 V C 2.429 178.476 176.094 -0.078 0.000 1.075 199 V CA 1.015 63.269 62.300 -0.077 0.000 1.096 199 V CB -0.111 31.641 31.823 -0.119 0.000 0.724 199 V HN 0.370 nan 8.190 nan 0.000 0.467 200 K N 0.818 121.179 120.400 -0.064 0.000 2.057 200 K HA -0.162 4.136 4.320 -0.036 0.000 0.207 200 K C -0.319 176.272 176.600 -0.015 0.000 1.049 200 K CA 1.687 57.949 56.287 -0.043 0.000 0.931 200 K CB -0.807 31.670 32.500 -0.038 0.000 0.714 200 K HN 0.412 nan 8.250 nan 0.000 0.440 201 P HA -0.017 nan 4.420 nan 0.000 0.229 201 P C -0.226 177.098 177.300 0.040 0.000 1.160 201 P CA 0.581 63.698 63.100 0.028 0.000 0.777 201 P CB 0.034 31.764 31.700 0.049 0.000 0.814 202 I N 1.037 121.597 120.570 -0.017 0.000 2.752 202 I HA -0.030 4.118 4.170 -0.036 0.000 0.286 202 I C 0.723 176.907 176.117 0.112 0.000 1.180 202 I CA 0.421 61.666 61.300 -0.092 0.000 1.404 202 I CB -0.280 37.532 38.000 -0.314 0.000 1.389 202 I HN 0.038 nan 8.210 nan 0.000 0.549 203 T N 2.618 117.256 114.554 0.140 0.000 2.888 203 T HA 0.306 4.634 4.350 -0.036 0.000 0.284 203 T C -0.414 174.251 174.700 -0.057 0.000 1.017 203 T CA -0.950 61.206 62.100 0.092 0.000 1.022 203 T CB 1.826 70.716 68.868 0.036 0.000 1.013 203 T HN 0.587 nan 8.240 nan 0.000 0.465 204 Q N 1.679 121.206 119.800 -0.455 0.000 2.289 204 Q HA 0.219 4.538 4.340 -0.036 0.000 0.273 204 Q C 0.596 176.359 176.000 -0.394 0.000 1.029 204 Q CA -0.293 54.968 55.803 -0.904 0.000 0.896 204 Q CB 0.451 28.450 28.738 -1.232 0.000 1.182 204 Q HN 0.777 nan 8.270 nan 0.000 0.385 205 L N 4.210 125.251 121.223 -0.303 0.000 2.109 205 L HA 0.010 4.328 4.340 -0.036 0.000 0.207 205 L C 0.669 177.431 176.870 -0.181 0.000 1.086 205 L CA 0.434 55.166 54.840 -0.179 0.000 0.760 205 L CB -0.416 41.558 42.059 -0.142 0.000 0.910 205 L HN 0.768 nan 8.230 nan 0.000 0.437 206 L N -2.240 118.854 121.223 -0.214 0.000 0.644 206 L HA -0.167 4.151 4.340 -0.036 0.000 0.356 206 L C 0.522 177.314 176.870 -0.130 0.000 1.009 206 L CA 0.522 55.267 54.840 -0.159 0.000 1.223 206 L CB -1.736 40.246 42.059 -0.128 0.000 0.099 206 L HN 0.428 nan 8.230 nan 0.000 0.100 207 G N -0.541 108.209 108.800 -0.083 0.000 2.451 207 G HA2 -0.123 3.815 3.960 -0.036 0.000 0.208 207 G HA3 -0.123 3.815 3.960 -0.036 0.000 0.208 207 G C -0.555 174.340 174.900 -0.009 0.000 1.248 207 G CA 0.027 45.090 45.100 -0.062 0.000 0.989 207 G HN 0.775 nan 8.290 nan 0.000 0.559 208 R N -0.750 119.745 120.500 -0.008 0.000 2.584 208 R HA 0.604 4.923 4.340 -0.036 0.000 0.253 208 R C -0.292 176.093 176.300 0.142 0.000 1.251 208 R CA 0.299 56.477 56.100 0.131 0.000 1.129 208 R CB 0.091 30.477 30.300 0.143 0.000 1.239 208 R HN 0.509 nan 8.270 nan 0.000 0.595 209 T N 1.620 116.383 114.554 0.348 0.000 3.060 209 T HA 0.198 4.526 4.350 -0.036 0.000 0.367 209 T C -1.019 174.031 174.700 0.583 0.000 1.229 209 T CA -0.596 61.753 62.100 0.415 0.000 1.104 209 T CB 0.134 69.215 68.868 0.356 0.000 1.083 209 T HN 0.366 nan 8.240 nan 0.000 0.524 210 H N 1.644 120.906 119.070 0.320 0.000 2.588 210 H HA 0.297 4.842 4.556 -0.018 0.000 0.223 210 H C 1.504 176.927 175.328 0.158 0.000 1.804 210 H CA -0.899 55.285 56.048 0.226 0.000 1.269 210 H CB -0.132 29.784 29.762 0.256 0.000 1.670 210 H HN 0.409 nan 8.280 nan 0.000 0.539 211 T N -0.049 114.609 114.554 0.174 0.000 2.674 211 T HA -0.187 4.141 4.350 -0.036 0.000 0.265 211 T C 2.369 177.024 174.700 -0.075 0.000 1.039 211 T CA 1.505 63.540 62.100 -0.109 0.000 1.150 211 T CB -0.015 68.995 68.868 0.236 0.000 0.864 211 T HN 0.617 nan 8.240 nan 0.000 0.427 212 A N 1.485 124.247 122.820 -0.097 0.000 1.883 212 A HA -0.158 4.140 4.320 -0.036 0.000 0.217 212 A C 2.583 180.125 177.584 -0.071 0.000 1.186 212 A CA 2.238 54.209 52.037 -0.110 0.000 0.624 212 A CB -1.401 17.401 19.000 -0.330 0.000 0.822 212 A HN 0.481 nan 8.150 nan 0.000 0.444 213 T N -0.255 114.270 114.554 -0.049 0.000 2.746 213 T HA -0.052 4.277 4.350 -0.036 0.000 0.267 213 T C 1.948 176.511 174.700 -0.228 0.000 1.039 213 T CA 1.472 63.528 62.100 -0.074 0.000 1.142 213 T CB -0.651 68.277 68.868 0.099 0.000 0.866 213 T HN 0.611 nan 8.240 nan 0.000 0.444 214 G N 1.319 110.033 108.800 -0.144 0.000 2.418 214 G HA2 -0.148 3.790 3.960 -0.036 0.000 0.217 214 G HA3 -0.148 3.790 3.960 -0.036 0.000 0.217 214 G C 1.520 176.310 174.900 -0.184 0.000 1.158 214 G CA 0.514 45.479 45.100 -0.225 0.000 0.771 214 G HN 0.500 nan 8.290 nan 0.000 0.545 215 I N 0.167 120.666 120.570 -0.117 0.000 2.286 215 I HA -0.137 4.011 4.170 -0.036 0.000 0.248 215 I C 2.814 178.913 176.117 -0.030 0.000 1.115 215 I CA 1.195 62.476 61.300 -0.031 0.000 1.392 215 I CB -0.222 37.797 38.000 0.031 0.000 1.065 215 I HN 0.149 nan 8.210 nan 0.000 0.418 216 R N 1.661 122.119 120.500 -0.070 0.000 2.075 216 R HA -0.165 4.153 4.340 -0.036 0.000 0.232 216 R C 2.190 178.435 176.300 -0.090 0.000 1.126 216 R CA 1.448 57.507 56.100 -0.067 0.000 0.963 216 R CB -0.018 30.231 30.300 -0.085 0.000 0.858 216 R HN 0.260 nan 8.270 nan 0.000 0.435 217 K N -0.094 120.196 120.400 -0.183 0.000 2.148 217 K HA -0.056 4.242 4.320 -0.036 0.000 0.204 217 K C 2.013 178.548 176.600 -0.107 0.000 1.050 217 K CA 1.211 57.377 56.287 -0.203 0.000 0.942 217 K CB 0.064 32.318 32.500 -0.410 0.000 0.724 217 K HN 0.031 nan 8.250 nan 0.000 0.446 218 V N 1.436 121.309 119.914 -0.068 0.000 2.237 218 V HA -0.250 3.848 4.120 -0.036 0.000 0.245 218 V C 2.418 178.570 176.094 0.097 0.000 1.046 218 V CA 2.019 64.308 62.300 -0.018 0.000 1.007 218 V CB -0.527 31.316 31.823 0.034 0.000 0.638 218 V HN 0.256 nan 8.190 nan 0.000 0.445 219 V N -0.429 119.597 119.914 0.187 0.000 2.332 219 V HA -0.290 3.809 4.120 -0.036 0.000 0.248 219 V C 2.364 178.579 176.094 0.202 0.000 1.055 219 V CA 2.294 64.771 62.300 0.296 0.000 1.038 219 V CB -0.939 30.969 31.823 0.142 0.000 0.651 219 V HN 0.465 nan 8.190 nan 0.000 0.450 220 R N 0.017 120.567 120.500 0.084 0.000 2.100 220 R HA 0.069 4.387 4.340 -0.036 0.000 0.220 220 R C 2.376 178.699 176.300 0.038 0.000 1.091 220 R CA 1.599 57.727 56.100 0.048 0.000 0.986 220 R CB -0.144 30.156 30.300 0.000 0.000 0.888 220 R HN 0.664 nan 8.270 nan 0.000 0.444 221 E N 0.202 120.405 120.200 0.005 0.000 2.162 221 E HA 0.058 4.386 4.350 -0.036 0.000 0.193 221 E C 2.018 178.598 176.600 -0.034 0.000 0.953 221 E CA 0.269 56.658 56.400 -0.019 0.000 0.849 221 E CB 0.281 29.948 29.700 -0.054 0.000 0.810 221 E HN 0.145 nan 8.360 nan 0.000 0.470 222 L N 0.079 121.242 121.223 -0.100 0.000 2.044 222 L HA -0.026 4.292 4.340 -0.036 0.000 0.205 222 L C 1.274 178.079 176.870 -0.109 0.000 1.075 222 L CA 0.875 55.565 54.840 -0.249 0.000 0.747 222 L CB -0.177 41.571 42.059 -0.518 0.000 0.903 222 L HN 0.099 nan 8.230 nan 0.000 0.435 223 F N 0.528 120.593 119.950 0.193 0.000 2.740 223 F HA 0.098 4.605 4.527 -0.033 0.000 0.294 223 F C 0.828 176.685 175.800 0.096 0.000 1.225 223 F CA -0.323 57.786 58.000 0.182 0.000 1.426 223 F CB -0.937 38.123 39.000 0.101 0.000 1.021 223 F HN 0.050 nan 8.300 nan 0.000 0.508 224 N N 1.561 120.376 118.700 0.192 0.000 2.419 224 N HA 0.111 4.829 4.740 -0.036 0.000 0.277 224 N C 1.338 176.921 175.510 0.122 0.000 1.006 224 N CA -0.274 52.850 53.050 0.123 0.000 0.923 224 N CB 0.917 39.449 38.487 0.076 0.000 1.140 224 N HN 0.370 nan 8.380 nan 0.000 0.488 225 I N 1.264 121.888 120.570 0.091 0.000 2.530 225 I HA -0.177 3.971 4.170 -0.036 0.000 0.257 225 I C 1.300 177.462 176.117 0.075 0.000 1.179 225 I CA 1.501 62.846 61.300 0.075 0.000 1.440 225 I CB -0.569 37.457 38.000 0.044 0.000 1.087 225 I HN 0.478 nan 8.210 nan 0.000 0.440 226 T N -2.191 112.404 114.554 0.068 0.000 3.118 226 T HA 0.057 4.386 4.350 -0.036 0.000 0.260 226 T C 1.341 176.086 174.700 0.075 0.000 1.139 226 T CA 0.641 62.777 62.100 0.060 0.000 1.085 226 T CB -0.454 68.441 68.868 0.044 0.000 0.934 226 T HN 0.365 nan 8.240 nan 0.000 0.518 227 N N 0.429 119.189 118.700 0.101 0.000 2.205 227 N HA 0.305 5.023 4.740 -0.036 0.000 0.201 227 N C 1.425 177.057 175.510 0.205 0.000 1.128 227 N CA 0.697 53.818 53.050 0.118 0.000 0.867 227 N CB 0.890 39.426 38.487 0.082 0.000 0.996 227 N HN 0.640 nan 8.380 nan 0.000 0.503 228 G N -0.330 108.591 108.800 0.202 0.000 2.284 228 G HA2 -0.185 3.753 3.960 -0.036 0.000 0.201 228 G HA3 -0.185 3.753 3.960 -0.036 0.000 0.201 228 G C 0.312 175.310 174.900 0.162 0.000 0.998 228 G CA -0.084 45.156 45.100 0.233 0.000 0.651 228 G HN 0.515 nan 8.290 nan 0.000 0.489 229 A N 0.969 123.890 122.820 0.169 0.000 2.565 229 A HA 0.527 4.825 4.320 -0.036 0.000 0.237 229 A C 0.740 178.292 177.584 -0.054 0.000 1.053 229 A CA 0.723 52.728 52.037 -0.054 0.000 0.755 229 A CB 0.042 19.116 19.000 0.122 0.000 0.980 229 A HN 0.578 nan 8.150 nan 0.000 0.506 230 R N 2.015 122.436 120.500 -0.133 0.000 2.338 230 R HA 0.296 4.614 4.340 -0.036 0.000 0.317 230 R C 0.060 176.309 176.300 -0.085 0.000 0.968 230 R CA -0.761 55.288 56.100 -0.086 0.000 0.849 230 R CB 1.579 31.821 30.300 -0.097 0.000 1.128 230 R HN 0.819 nan 8.270 nan 0.000 0.448 231 K N 2.695 123.058 120.400 -0.062 0.000 2.414 231 K HA -0.096 4.202 4.320 -0.036 0.000 0.272 231 K C -0.013 176.523 176.600 -0.107 0.000 0.993 231 K CA 0.202 56.445 56.287 -0.074 0.000 0.964 231 K CB 0.404 32.872 32.500 -0.052 0.000 0.925 231 K HN 0.700 nan 8.250 nan 0.000 0.487 232 N N -0.878 117.735 118.700 -0.144 0.000 2.921 232 N HA -0.185 4.533 4.740 -0.036 0.000 0.205 232 N C -0.570 174.761 175.510 -0.297 0.000 0.945 232 N CA 1.442 54.372 53.050 -0.200 0.000 1.048 232 N CB -1.315 37.083 38.487 -0.150 0.000 0.981 232 N HN 0.710 nan 8.380 nan 0.000 0.590 233 A N 0.652 123.333 122.820 -0.232 0.000 2.386 233 A HA 0.521 4.819 4.320 -0.036 0.000 0.248 233 A C 0.150 177.572 177.584 -0.269 0.000 1.082 233 A CA -0.102 51.803 52.037 -0.219 0.000 0.789 233 A CB -0.085 18.833 19.000 -0.137 0.000 1.025 233 A HN 0.145 nan 8.150 nan 0.000 0.490 234 F N 0.668 120.556 119.950 -0.103 0.000 2.484 234 F HA 0.322 4.826 4.527 -0.037 0.000 0.360 234 F C 0.723 176.432 175.800 -0.152 0.000 1.101 234 F CA 0.557 58.492 58.000 -0.108 0.000 1.251 234 F CB 0.885 39.847 39.000 -0.062 0.000 1.132 234 F HN 0.325 nan 8.300 nan 0.000 0.570 235 K N 3.690 124.045 120.400 -0.075 0.000 2.281 235 K HA 0.507 4.805 4.320 -0.036 0.000 0.272 235 K C -1.204 175.305 176.600 -0.151 0.000 1.048 235 K CA -0.141 55.926 56.287 -0.366 0.000 0.898 235 K CB 0.608 32.623 32.500 -0.808 0.000 1.128 235 K HN 0.356 nan 8.250 nan 0.000 0.460 236 I N 3.622 124.234 120.570 0.070 0.000 2.436 236 I HA 0.338 4.486 4.170 -0.036 0.000 0.289 236 I C -1.282 175.005 176.117 0.283 0.000 1.010 236 I CA -0.839 60.566 61.300 0.175 0.000 1.098 236 I CB 1.619 39.733 38.000 0.189 0.000 1.266 236 I HN 0.328 nan 8.210 nan 0.000 0.434 237 L N 8.250 129.624 121.223 0.251 0.000 2.333 237 L HA 0.687 5.006 4.340 -0.036 0.000 0.280 237 L C -1.090 175.922 176.870 0.237 0.000 1.004 237 L CA -0.435 54.552 54.840 0.245 0.000 0.820 237 L CB 1.671 43.880 42.059 0.249 0.000 1.247 237 L HN 0.317 nan 8.230 nan 0.000 0.416 238 V N 6.148 126.177 119.914 0.191 0.000 2.328 238 V HA 0.426 4.524 4.120 -0.036 0.000 0.278 238 V C -0.256 176.022 176.094 0.308 0.000 1.021 238 V CA -0.666 61.819 62.300 0.308 0.000 0.838 238 V CB 1.497 33.552 31.823 0.386 0.000 0.999 238 V HN 0.527 nan 8.190 nan 0.000 0.447 239 V N 6.975 127.046 119.914 0.262 0.000 2.350 239 V HA 0.455 4.554 4.120 -0.036 0.000 0.276 239 V C -0.001 176.215 176.094 0.204 0.000 1.028 239 V CA -0.263 62.175 62.300 0.230 0.000 0.860 239 V CB 1.309 33.231 31.823 0.166 0.000 0.990 239 V HN 0.674 nan 8.190 nan 0.000 0.453 240 I N 4.924 125.621 120.570 0.212 0.000 2.330 240 I HA 0.615 4.763 4.170 -0.036 0.000 0.289 240 I C 0.136 176.339 176.117 0.144 0.000 1.001 240 I CA 0.138 61.503 61.300 0.108 0.000 1.193 240 I CB 1.645 39.657 38.000 0.020 0.000 1.345 240 I HN 0.683 nan 8.210 nan 0.000 0.461 241 T N 2.076 116.694 114.554 0.106 0.000 2.762 241 T HA 0.193 4.521 4.350 -0.036 0.000 0.301 241 T C -0.448 174.278 174.700 0.043 0.000 1.299 241 T CA -0.522 61.650 62.100 0.121 0.000 1.005 241 T CB 1.644 70.651 68.868 0.231 0.000 1.377 241 T HN 0.697 nan 8.240 nan 0.000 0.504 242 D N -0.215 120.209 120.400 0.041 0.000 2.349 242 D HA 0.266 4.885 4.640 -0.036 0.000 0.214 242 D C 1.356 177.631 176.300 -0.041 0.000 1.063 242 D CA 0.756 54.750 54.000 -0.011 0.000 0.847 242 D CB -0.435 40.371 40.800 0.009 0.000 0.933 242 D HN 1.264 nan 8.370 nan 0.000 0.513 243 G N 0.443 109.244 108.800 0.003 0.000 2.176 243 G HA2 -0.308 3.631 3.960 -0.036 0.000 0.252 243 G HA3 -0.308 3.631 3.960 -0.036 0.000 0.252 243 G C -0.046 174.887 174.900 0.056 0.000 1.024 243 G CA 0.186 45.287 45.100 0.001 0.000 0.755 243 G HN 0.437 nan 8.290 nan 0.000 0.507 244 E N -0.035 120.224 120.200 0.099 0.000 3.303 244 E HA 0.380 4.708 4.350 -0.036 0.000 0.215 244 E C 0.427 177.136 176.600 0.181 0.000 1.181 244 E CA -0.602 55.862 56.400 0.106 0.000 0.998 244 E CB 0.248 29.976 29.700 0.047 0.000 1.312 244 E HN 0.402 nan 8.360 nan 0.000 0.412 245 K N 2.103 122.634 120.400 0.219 0.000 2.448 245 K HA 0.182 4.480 4.320 -0.036 0.000 0.278 245 K C -1.048 175.709 176.600 0.262 0.000 1.009 245 K CA 0.106 56.527 56.287 0.223 0.000 0.995 245 K CB 0.381 32.944 32.500 0.105 0.000 0.917 245 K HN 0.253 nan 8.250 nan 0.000 0.481 246 F N 2.771 122.760 119.950 0.065 0.000 2.605 246 F HA 0.406 4.911 4.527 -0.037 0.000 0.320 246 F C 0.419 176.237 175.800 0.031 0.000 1.159 246 F CA 0.211 58.233 58.000 0.036 0.000 0.999 246 F CB 1.660 40.694 39.000 0.057 0.000 1.258 246 F HN 0.711 nan 8.300 nan 0.000 0.464 247 G N 3.615 111.982 108.800 -0.722 0.000 2.320 247 G HA2 -0.260 3.679 3.960 -0.036 0.000 0.242 247 G HA3 -0.260 3.679 3.960 -0.036 0.000 0.242 247 G C 0.051 174.539 174.900 -0.686 0.000 1.033 247 G CA 0.131 44.812 45.100 -0.698 0.000 0.620 247 G HN 0.816 nan 8.290 nan 0.000 0.517 248 D N 2.182 122.106 120.400 -0.793 0.000 2.472 248 D HA 0.255 4.873 4.640 -0.036 0.000 0.248 248 D C 0.109 176.162 176.300 -0.412 0.000 1.174 248 D CA -0.748 52.773 54.000 -0.799 0.000 0.883 248 D CB 1.307 41.854 40.800 -0.421 0.000 1.149 248 D HN 0.270 nan 8.370 nan 0.000 0.488 249 P HA -0.017 nan 4.420 nan 0.000 0.229 249 P C 0.421 177.632 177.300 -0.147 0.000 1.160 249 P CA 0.431 63.425 63.100 -0.177 0.000 0.777 249 P CB 0.498 32.130 31.700 -0.113 0.000 0.814 250 L N -0.356 120.768 121.223 -0.165 0.000 2.343 250 L HA 0.575 4.894 4.340 -0.036 0.000 0.275 250 L C 1.033 177.774 176.870 -0.214 0.000 1.056 250 L CA -0.821 53.929 54.840 -0.149 0.000 0.804 250 L CB 1.438 43.423 42.059 -0.123 0.000 1.203 250 L HN -0.095 nan 8.230 nan 0.000 0.440 251 G N -0.287 108.403 108.800 -0.183 0.000 2.471 251 G HA2 0.310 4.248 3.960 -0.036 0.000 0.332 251 G HA3 0.310 4.248 3.960 -0.036 0.000 0.332 251 G C -0.060 174.711 174.900 -0.215 0.000 1.176 251 G CA -0.257 44.703 45.100 -0.233 0.000 0.949 251 G HN 0.511 nan 8.290 nan 0.000 0.488 252 Y N 0.370 120.659 120.300 -0.019 0.000 2.207 252 Y HA -0.160 4.368 4.550 -0.036 0.000 0.287 252 Y C 2.979 178.865 175.900 -0.024 0.000 1.156 252 Y CA 1.672 59.759 58.100 -0.021 0.000 1.182 252 Y CB 0.022 38.471 38.460 -0.017 0.000 0.979 252 Y HN 0.626 nan 8.280 nan 0.000 0.521 253 E N -0.080 120.189 120.200 0.114 0.000 2.331 253 E HA -0.208 4.120 4.350 -0.036 0.000 0.199 253 E C 0.608 177.222 176.600 0.024 0.000 1.008 253 E CA 1.501 57.934 56.400 0.056 0.000 0.843 253 E CB -0.380 29.340 29.700 0.034 0.000 0.761 253 E HN 0.520 nan 8.360 nan 0.000 0.507 254 D N 0.829 121.234 120.400 0.008 0.000 2.305 254 D HA -0.023 4.595 4.640 -0.036 0.000 0.206 254 D C 1.937 178.234 176.300 -0.005 0.000 0.974 254 D CA 1.240 55.233 54.000 -0.012 0.000 0.871 254 D CB 0.777 41.555 40.800 -0.037 0.000 0.947 254 D HN 0.329 nan 8.370 nan 0.000 0.516 255 V N -2.348 117.576 119.914 0.017 0.000 3.612 255 V HA 0.105 4.204 4.120 -0.036 0.000 0.268 255 V C 1.920 178.031 176.094 0.028 0.000 1.365 255 V CA -0.125 62.186 62.300 0.018 0.000 1.044 255 V CB 0.191 32.026 31.823 0.019 0.000 0.820 255 V HN -0.129 nan 8.190 nan 0.000 0.444 256 I N 1.371 121.967 120.570 0.043 0.000 2.202 256 I HA 0.014 4.162 4.170 -0.036 0.000 0.242 256 I C 0.183 176.295 176.117 -0.007 0.000 1.091 256 I CA 1.040 62.351 61.300 0.018 0.000 1.368 256 I CB -2.459 35.550 38.000 0.014 0.000 1.058 256 I HN 0.304 nan 8.210 nan 0.000 0.410 257 P HA -0.203 nan 4.420 nan 0.000 0.216 257 P C 1.688 178.976 177.300 -0.020 0.000 1.150 257 P CA 1.500 64.591 63.100 -0.015 0.000 0.843 257 P CB 0.012 31.705 31.700 -0.011 0.000 0.787 258 E N -0.597 119.594 120.200 -0.015 0.000 2.152 258 E HA -0.132 4.197 4.350 -0.036 0.000 0.192 258 E C 1.876 178.462 176.600 -0.022 0.000 0.983 258 E CA 0.921 57.311 56.400 -0.017 0.000 0.818 258 E CB -0.411 29.282 29.700 -0.012 0.000 0.758 258 E HN 0.061 nan 8.360 nan 0.000 0.467 259 A N 1.325 124.133 122.820 -0.020 0.000 1.873 259 A HA -0.187 4.111 4.320 -0.036 0.000 0.215 259 A C 1.850 179.401 177.584 -0.054 0.000 1.186 259 A CA 1.695 53.714 52.037 -0.029 0.000 0.616 259 A CB -0.480 18.509 19.000 -0.017 0.000 0.823 259 A HN 0.244 nan 8.150 nan 0.000 0.442 260 D N -0.742 119.628 120.400 -0.050 0.000 2.117 260 D HA -0.158 4.460 4.640 -0.036 0.000 0.197 260 D C 2.066 178.333 176.300 -0.055 0.000 0.987 260 D CA 1.366 55.331 54.000 -0.058 0.000 0.829 260 D CB -0.299 40.470 40.800 -0.051 0.000 0.961 260 D HN 0.518 nan 8.370 nan 0.000 0.460 261 R N 0.698 121.171 120.500 -0.046 0.000 2.120 261 R HA -0.104 4.215 4.340 -0.036 0.000 0.234 261 R C 1.198 177.465 176.300 -0.055 0.000 1.123 261 R CA 1.065 57.139 56.100 -0.043 0.000 0.975 261 R CB 0.200 30.480 30.300 -0.033 0.000 0.866 261 R HN -0.016 nan 8.270 nan 0.000 0.446 262 E N -0.540 119.621 120.200 -0.066 0.000 2.489 262 E HA 0.077 4.406 4.350 -0.036 0.000 0.193 262 E C 0.689 177.211 176.600 -0.131 0.000 1.057 262 E CA 0.692 57.038 56.400 -0.091 0.000 0.866 262 E CB 0.599 30.247 29.700 -0.088 0.000 0.916 262 E HN 0.565 nan 8.360 nan 0.000 0.500 263 G N 1.432 110.169 108.800 -0.105 0.000 2.249 263 G HA2 -0.290 3.648 3.960 -0.036 0.000 0.273 263 G HA3 -0.290 3.648 3.960 -0.036 0.000 0.273 263 G C 0.352 175.172 174.900 -0.133 0.000 1.036 263 G CA 0.445 45.485 45.100 -0.101 0.000 0.824 263 G HN 0.179 nan 8.290 nan 0.000 0.504 264 V N 1.562 121.381 119.914 -0.158 0.000 2.387 264 V HA 0.309 4.407 4.120 -0.036 0.000 0.260 264 V C 1.275 177.307 176.094 -0.102 0.000 1.054 264 V CA -0.407 61.780 62.300 -0.188 0.000 0.967 264 V CB 0.810 32.525 31.823 -0.181 0.000 1.036 264 V HN 0.356 nan 8.190 nan 0.000 0.481 265 I N 5.815 126.345 120.570 -0.066 0.000 2.556 265 I HA 0.245 4.393 4.170 -0.036 0.000 0.284 265 I C 0.723 176.816 176.117 -0.041 0.000 1.114 265 I CA 0.216 61.478 61.300 -0.064 0.000 1.418 265 I CB 0.443 38.454 38.000 0.019 0.000 1.394 265 I HN 0.515 nan 8.210 nan 0.000 0.552 266 R N 5.415 125.821 120.500 -0.156 0.000 2.437 266 R HA 0.482 4.800 4.340 -0.036 0.000 0.310 266 R C -1.565 174.657 176.300 -0.131 0.000 0.955 266 R CA -0.625 55.429 56.100 -0.076 0.000 0.851 266 R CB 1.498 31.750 30.300 -0.081 0.000 1.161 266 R HN 0.388 nan 8.270 nan 0.000 0.446 267 Y N 1.480 121.892 120.300 0.188 0.000 2.377 267 Y HA 0.422 4.950 4.550 -0.037 0.000 0.339 267 Y C -0.238 175.797 175.900 0.225 0.000 1.011 267 Y CA -0.736 57.534 58.100 0.284 0.000 1.093 267 Y CB 2.037 40.692 38.460 0.325 0.000 1.201 267 Y HN 0.170 nan 8.280 nan 0.000 0.455 268 V N 5.480 125.614 119.914 0.367 0.000 2.444 268 V HA 0.401 4.499 4.120 -0.036 0.000 0.294 268 V C -0.670 175.582 176.094 0.264 0.000 1.022 268 V CA -0.801 61.639 62.300 0.233 0.000 0.850 268 V CB 1.516 33.400 31.823 0.102 0.000 0.992 268 V HN 0.468 nan 8.190 nan 0.000 0.426 269 I N 4.199 124.862 120.570 0.155 0.000 2.354 269 I HA 0.469 4.617 4.170 -0.036 0.000 0.286 269 I C 0.854 176.989 176.117 0.031 0.000 1.007 269 I CA -0.250 61.078 61.300 0.047 0.000 1.167 269 I CB 1.224 39.020 38.000 -0.340 0.000 1.320 269 I HN 0.707 nan 8.210 nan 0.000 0.458 270 G N 6.205 115.100 108.800 0.158 0.000 2.333 270 G HA2 0.525 4.464 3.960 -0.036 0.000 0.290 270 G HA3 0.525 4.464 3.960 -0.036 0.000 0.290 270 G C -0.047 174.936 174.900 0.138 0.000 1.150 270 G CA -0.293 44.833 45.100 0.044 0.000 0.895 270 G HN 0.514 nan 8.290 nan 0.000 0.444 271 V N 1.552 121.487 119.914 0.034 0.000 3.093 271 V HA 0.983 5.081 4.120 -0.036 0.000 0.320 271 V C 1.154 177.282 176.094 0.058 0.000 1.093 271 V CA 0.451 62.783 62.300 0.054 0.000 1.016 271 V CB 0.941 32.778 31.823 0.024 0.000 1.096 271 V HN 2.164 nan 8.190 nan 0.000 0.452 272 G N 2.288 111.133 108.800 0.075 0.000 2.574 272 G HA2 -0.287 3.651 3.960 -0.036 0.000 0.286 272 G HA3 -0.287 3.651 3.960 -0.036 0.000 0.286 272 G C 0.013 174.957 174.900 0.073 0.000 1.212 272 G CA 0.793 45.930 45.100 0.061 0.000 0.979 272 G HN 1.064 nan 8.290 nan 0.000 0.557 273 D N 1.562 121.987 120.400 0.041 0.000 2.395 273 D HA 0.533 5.152 4.640 -0.036 0.000 0.226 273 D C 2.111 178.416 176.300 0.008 0.000 1.146 273 D CA 1.227 55.255 54.000 0.046 0.000 0.830 273 D CB -0.150 40.665 40.800 0.025 0.000 0.958 273 D HN 0.815 nan 8.370 nan 0.000 0.501 274 A N -0.150 122.630 122.820 -0.066 0.000 2.009 274 A HA -0.231 4.068 4.320 -0.036 0.000 0.222 274 A C 1.365 178.684 177.584 -0.442 0.000 1.175 274 A CA 1.314 53.172 52.037 -0.299 0.000 0.651 274 A CB -0.655 18.048 19.000 -0.496 0.000 0.815 274 A HN 0.327 nan 8.150 nan 0.000 0.459 275 F N -1.535 118.421 119.950 0.008 0.000 2.721 275 F HA 0.206 4.712 4.527 -0.035 0.000 0.301 275 F C 2.031 177.834 175.800 0.005 0.000 1.096 275 F CA 0.103 58.105 58.000 0.005 0.000 1.308 275 F CB 0.250 39.252 39.000 0.003 0.000 1.086 275 F HN 0.036 nan 8.300 nan 0.000 0.587 276 R N -0.498 120.081 120.500 0.131 0.000 2.334 276 R HA 0.187 4.505 4.340 -0.036 0.000 0.220 276 R C 0.361 176.687 176.300 0.042 0.000 0.917 276 R CA 0.132 56.282 56.100 0.083 0.000 1.073 276 R CB 0.303 30.644 30.300 0.068 0.000 1.056 276 R HN 0.035 nan 8.270 nan 0.000 0.506 277 S N -0.188 115.526 115.700 0.023 0.000 2.541 277 S HA 0.136 4.585 4.470 -0.036 0.000 0.280 277 S C 0.467 175.069 174.600 0.003 0.000 1.112 277 S CA -0.686 57.518 58.200 0.007 0.000 0.925 277 S CB 2.097 65.293 63.200 -0.007 0.000 1.067 277 S HN 0.101 nan 8.310 nan 0.000 0.479 278 E N 3.447 123.652 120.200 0.008 0.000 2.077 278 E HA -0.099 4.229 4.350 -0.036 0.000 0.193 278 E C 1.744 178.344 176.600 0.000 0.000 0.989 278 E CA 1.776 58.180 56.400 0.008 0.000 0.800 278 E CB -0.075 29.631 29.700 0.010 0.000 0.746 278 E HN 0.657 nan 8.360 nan 0.000 0.452 279 K N -0.085 120.315 120.400 0.001 0.000 2.002 279 K HA -0.135 4.164 4.320 -0.036 0.000 0.209 279 K C 2.211 178.808 176.600 -0.004 0.000 1.048 279 K CA 1.799 58.090 56.287 0.006 0.000 0.930 279 K CB -0.309 32.199 32.500 0.013 0.000 0.714 279 K HN 0.270 nan 8.250 nan 0.000 0.438 280 S N 0.663 116.348 115.700 -0.025 0.000 2.402 280 S HA -0.101 4.347 4.470 -0.036 0.000 0.229 280 S C 2.001 176.529 174.600 -0.120 0.000 1.021 280 S CA 0.674 58.837 58.200 -0.062 0.000 0.974 280 S CB -0.340 62.810 63.200 -0.082 0.000 0.800 280 S HN 0.314 nan 8.310 nan 0.000 0.484 281 R N 0.788 121.227 120.500 -0.103 0.000 2.081 281 R HA 0.009 4.327 4.340 -0.036 0.000 0.235 281 R C 2.500 178.756 176.300 -0.073 0.000 1.131 281 R CA 1.409 57.447 56.100 -0.104 0.000 0.960 281 R CB -0.272 30.020 30.300 -0.013 0.000 0.856 281 R HN 0.444 nan 8.270 nan 0.000 0.436 282 Q N 0.238 120.011 119.800 -0.045 0.000 2.230 282 Q HA -0.139 4.180 4.340 -0.036 0.000 0.202 282 Q C 1.677 177.636 176.000 -0.067 0.000 0.963 282 Q CA 1.041 56.821 55.803 -0.038 0.000 0.866 282 Q CB 0.000 28.731 28.738 -0.013 0.000 0.931 282 Q HN 0.464 nan 8.270 nan 0.000 0.452 283 E N 0.528 120.686 120.200 -0.069 0.000 2.106 283 E HA -0.103 4.225 4.350 -0.036 0.000 0.192 283 E C 1.884 178.348 176.600 -0.227 0.000 0.984 283 E CA 0.465 56.799 56.400 -0.110 0.000 0.806 283 E CB 0.088 29.791 29.700 0.005 0.000 0.750 283 E HN 0.272 nan 8.360 nan 0.000 0.458 284 L N 0.389 121.510 121.223 -0.170 0.000 2.072 284 L HA -0.123 4.196 4.340 -0.036 0.000 0.205 284 L C 2.089 178.879 176.870 -0.133 0.000 1.079 284 L CA 1.231 55.977 54.840 -0.157 0.000 0.752 284 L CB -0.602 41.357 42.059 -0.168 0.000 0.906 284 L HN 0.197 nan 8.230 nan 0.000 0.436 285 N N -0.610 118.025 118.700 -0.109 0.000 2.166 285 N HA -0.149 4.569 4.740 -0.036 0.000 0.186 285 N C 1.637 177.074 175.510 -0.122 0.000 1.019 285 N CA 1.591 54.590 53.050 -0.086 0.000 0.856 285 N CB -0.074 38.380 38.487 -0.055 0.000 0.993 285 N HN 0.272 nan 8.380 nan 0.000 0.426 286 T N 1.185 115.637 114.554 -0.169 0.000 2.821 286 T HA 0.010 4.338 4.350 -0.036 0.000 0.267 286 T C 1.944 176.479 174.700 -0.274 0.000 1.046 286 T CA 0.715 62.693 62.100 -0.203 0.000 1.139 286 T CB -0.040 68.692 68.868 -0.227 0.000 0.871 286 T HN 0.209 nan 8.240 nan 0.000 0.454 287 I N 0.972 121.327 120.570 -0.359 0.000 2.333 287 I HA 0.101 4.249 4.170 -0.036 0.000 0.246 287 I C 1.581 177.596 176.117 -0.169 0.000 1.106 287 I CA -0.101 61.019 61.300 -0.301 0.000 1.411 287 I CB -0.465 37.356 38.000 -0.298 0.000 1.082 287 I HN 0.115 nan 8.210 nan 0.000 0.420 288 A N 0.955 123.688 122.820 -0.146 0.000 2.445 288 A HA 0.267 4.566 4.320 -0.036 0.000 0.242 288 A C 0.615 178.054 177.584 -0.243 0.000 1.075 288 A CA -0.050 51.902 52.037 -0.142 0.000 0.777 288 A CB 0.136 19.098 19.000 -0.063 0.000 1.013 288 A HN 0.241 nan 8.150 nan 0.000 0.493 289 S N 0.543 115.974 115.700 -0.449 0.000 2.596 289 S HA 0.192 4.641 4.470 -0.036 0.000 0.260 289 S C 0.266 174.533 174.600 -0.555 0.000 1.336 289 S CA -0.213 57.639 58.200 -0.580 0.000 0.993 289 S CB 0.328 63.037 63.200 -0.818 0.000 0.923 289 S HN 0.594 nan 8.310 nan 0.000 0.567 290 K N 2.342 122.539 120.400 -0.338 0.000 2.201 290 K HA 0.349 4.648 4.320 -0.036 0.000 0.278 290 K C -2.391 174.209 176.600 0.001 0.000 1.027 290 K CA -1.543 54.664 56.287 -0.133 0.000 0.909 290 K CB 0.444 32.895 32.500 -0.082 0.000 1.062 290 K HN 0.392 nan 8.250 nan 0.000 0.465 291 P HA 0.120 nan 4.420 nan 0.000 0.285 291 P C -2.244 175.152 177.300 0.160 0.000 1.259 291 P CA -1.672 61.475 63.100 0.077 0.000 0.794 291 P CB 1.085 32.817 31.700 0.053 0.000 0.940 292 P HA -0.134 nan 4.420 nan 0.000 0.216 292 P C 1.504 178.818 177.300 0.023 0.000 1.150 292 P CA 1.288 64.409 63.100 0.036 0.000 0.837 292 P CB 0.258 31.944 31.700 -0.023 0.000 0.786 293 R N -0.205 120.292 120.500 -0.005 0.000 2.200 293 R HA -0.116 4.202 4.340 -0.036 0.000 0.234 293 R C 1.137 177.356 176.300 -0.135 0.000 1.127 293 R CA 1.393 57.456 56.100 -0.061 0.000 0.989 293 R CB -0.293 29.985 30.300 -0.038 0.000 0.869 293 R HN 0.133 nan 8.270 nan 0.000 0.459 294 D N -1.875 118.468 120.400 -0.094 0.000 2.350 294 D HA 0.003 4.621 4.640 -0.036 0.000 0.213 294 D C 0.391 176.456 176.300 -0.393 0.000 1.031 294 D CA 0.799 54.672 54.000 -0.213 0.000 0.861 294 D CB 0.389 41.072 40.800 -0.196 0.000 0.926 294 D HN 0.371 nan 8.370 nan 0.000 0.520 295 H N -1.397 117.582 119.070 -0.152 0.000 3.058 295 H HA 0.300 4.834 4.556 -0.036 0.000 0.266 295 H C -0.281 175.023 175.328 -0.041 0.000 1.135 295 H CA -0.061 55.944 56.048 -0.071 0.000 1.174 295 H CB 1.181 30.799 29.762 -0.240 0.000 1.581 295 H HN -0.182 nan 8.280 nan 0.000 0.553 296 V N 1.904 121.674 119.914 -0.239 0.000 2.409 296 V HA 0.322 4.421 4.120 -0.036 0.000 0.291 296 V C -0.905 174.965 176.094 -0.373 0.000 1.020 296 V CA -0.602 61.633 62.300 -0.108 0.000 0.848 296 V CB 0.841 32.683 31.823 0.031 0.000 0.990 296 V HN 0.104 nan 8.190 nan 0.000 0.430 297 F N 1.651 121.736 119.950 0.225 0.000 2.593 297 F HA 0.572 5.076 4.527 -0.037 0.000 0.320 297 F C 0.371 176.270 175.800 0.164 0.000 1.060 297 F CA -0.884 57.194 58.000 0.130 0.000 0.940 297 F CB 1.769 40.831 39.000 0.103 0.000 1.268 297 F HN 0.352 nan 8.300 nan 0.000 0.475 298 Q N 0.672 120.548 119.800 0.127 0.000 2.259 298 Q HA 0.250 4.568 4.340 -0.036 0.000 0.246 298 Q C 0.826 176.847 176.000 0.035 0.000 0.920 298 Q CA -0.449 55.386 55.803 0.053 0.000 0.895 298 Q CB 2.400 30.978 28.738 -0.267 0.000 1.220 298 Q HN 0.692 nan 8.270 nan 0.000 0.439 299 V N 2.583 122.495 119.914 -0.003 0.000 2.490 299 V HA -0.219 3.879 4.120 -0.036 0.000 0.250 299 V C 0.774 176.727 176.094 -0.235 0.000 1.061 299 V CA 1.830 64.024 62.300 -0.176 0.000 1.064 299 V CB -0.125 31.607 31.823 -0.152 0.000 0.670 299 V HN 0.718 nan 8.190 nan 0.000 0.461 300 N N 1.425 120.025 118.700 -0.168 0.000 2.322 300 N HA 0.038 4.756 4.740 -0.036 0.000 0.216 300 N C 0.248 175.684 175.510 -0.124 0.000 1.144 300 N CA 0.077 52.974 53.050 -0.256 0.000 0.830 300 N CB -0.300 38.216 38.487 0.048 0.000 1.034 300 N HN 0.478 nan 8.380 nan 0.000 0.484 301 N N 0.840 119.476 118.700 -0.107 0.000 2.918 301 N HA 0.069 4.788 4.740 -0.036 0.000 0.247 301 N C 0.147 175.672 175.510 0.025 0.000 1.117 301 N CA -0.469 52.606 53.050 0.043 0.000 1.005 301 N CB -0.370 38.163 38.487 0.077 0.000 1.297 301 N HN -0.092 nan 8.380 nan 0.000 0.513 302 F N 0.738 120.729 119.950 0.068 0.000 2.605 302 F HA -0.031 4.475 4.527 -0.036 0.000 0.296 302 F C 1.706 177.515 175.800 0.015 0.000 1.146 302 F CA 0.697 58.726 58.000 0.048 0.000 1.478 302 F CB 0.112 39.128 39.000 0.026 0.000 1.107 302 F HN 0.506 nan 8.300 nan 0.000 0.600 303 E N -0.607 119.682 120.200 0.148 0.000 2.472 303 E HA 0.109 4.437 4.350 -0.036 0.000 0.196 303 E C 2.252 178.852 176.600 0.001 0.000 1.033 303 E CA 0.334 56.780 56.400 0.076 0.000 0.886 303 E CB 0.076 29.828 29.700 0.087 0.000 0.944 303 E HN 0.334 nan 8.360 nan 0.000 0.492 304 A N 1.146 123.941 122.820 -0.042 0.000 1.933 304 A HA -0.172 4.126 4.320 -0.036 0.000 0.218 304 A C 2.066 179.389 177.584 -0.435 0.000 1.175 304 A CA 0.896 52.736 52.037 -0.330 0.000 0.628 304 A CB -0.339 18.470 19.000 -0.318 0.000 0.814 304 A HN 0.261 nan 8.150 nan 0.000 0.444 305 L N -0.502 120.578 121.223 -0.239 0.000 2.083 305 L HA -0.101 4.218 4.340 -0.036 0.000 0.209 305 L C 2.119 178.872 176.870 -0.195 0.000 1.083 305 L CA 2.154 56.842 54.840 -0.253 0.000 0.752 305 L CB -0.525 41.383 42.059 -0.251 0.000 0.899 305 L HN 0.210 nan 8.230 nan 0.000 0.433 306 K N -1.048 119.275 120.400 -0.128 0.000 2.155 306 K HA -0.040 4.258 4.320 -0.036 0.000 0.203 306 K C 1.903 178.458 176.600 -0.075 0.000 1.052 306 K CA 1.451 57.690 56.287 -0.079 0.000 0.948 306 K CB -0.214 32.264 32.500 -0.037 0.000 0.728 306 K HN 0.388 nan 8.250 nan 0.000 0.448 307 T N 1.758 116.259 114.554 -0.089 0.000 2.701 307 T HA -0.051 4.277 4.350 -0.036 0.000 0.263 307 T C 2.039 176.707 174.700 -0.053 0.000 1.040 307 T CA 1.299 63.386 62.100 -0.023 0.000 1.147 307 T CB -0.122 68.795 68.868 0.083 0.000 0.865 307 T HN 0.135 nan 8.240 nan 0.000 0.426 308 I N 1.076 121.514 120.570 -0.219 0.000 2.127 308 I HA -0.265 3.884 4.170 -0.036 0.000 0.241 308 I C 2.890 178.902 176.117 -0.175 0.000 1.075 308 I CA 1.567 62.695 61.300 -0.287 0.000 1.334 308 I CB -0.455 37.202 38.000 -0.573 0.000 1.040 308 I HN 0.302 nan 8.210 nan 0.000 0.405 309 Q N 1.031 120.741 119.800 -0.150 0.000 2.135 309 Q HA -0.279 4.040 4.340 -0.036 0.000 0.204 309 Q C 2.126 178.095 176.000 -0.052 0.000 0.981 309 Q CA 1.932 57.682 55.803 -0.087 0.000 0.856 309 Q CB -0.223 28.473 28.738 -0.072 0.000 0.902 309 Q HN 0.491 nan 8.270 nan 0.000 0.425 310 N N -0.002 118.675 118.700 -0.040 0.000 2.084 310 N HA -0.210 4.508 4.740 -0.036 0.000 0.190 310 N C 1.646 177.153 175.510 -0.005 0.000 1.030 310 N CA 1.713 54.754 53.050 -0.016 0.000 0.849 310 N CB -0.056 38.429 38.487 -0.003 0.000 1.012 310 N HN 0.425 nan 8.380 nan 0.000 0.423 311 Q N 0.282 120.090 119.800 0.013 0.000 2.124 311 Q HA -0.034 4.284 4.340 -0.036 0.000 0.202 311 Q C 2.239 178.255 176.000 0.027 0.000 0.977 311 Q CA 0.948 56.779 55.803 0.048 0.000 0.850 311 Q CB -0.066 28.753 28.738 0.135 0.000 0.901 311 Q HN 0.428 nan 8.270 nan 0.000 0.429 312 L N 0.300 121.522 121.223 -0.002 0.000 2.450 312 L HA -0.139 4.179 4.340 -0.036 0.000 0.224 312 L C 1.982 178.785 176.870 -0.113 0.000 1.149 312 L CA 0.775 55.583 54.840 -0.053 0.000 0.816 312 L CB -0.221 41.801 42.059 -0.062 0.000 0.932 312 L HN 0.126 nan 8.230 nan 0.000 0.449 313 R N 0.164 120.621 120.500 -0.073 0.000 2.299 313 R HA -0.004 4.314 4.340 -0.036 0.000 0.197 313 R C 0.427 176.679 176.300 -0.079 0.000 0.971 313 R CA 0.433 56.488 56.100 -0.075 0.000 1.030 313 R CB 0.123 30.400 30.300 -0.039 0.000 0.932 313 R HN 0.440 nan 8.270 nan 0.000 0.477 314 E N 0.546 120.702 120.200 -0.073 0.000 2.815 314 E HA 0.126 4.454 4.350 -0.036 0.000 0.211 314 E C -0.482 176.070 176.600 -0.080 0.000 1.004 314 E CA -0.146 56.222 56.400 -0.053 0.000 1.173 314 E CB 0.790 30.483 29.700 -0.012 0.000 1.163 314 E HN 0.120 nan 8.360 nan 0.000 0.449 315 K N 0.000 120.276 120.400 -0.207 0.000 2.780 315 K HA 0.000 4.298 4.320 -0.036 0.000 0.191 315 K CA 0.000 56.100 56.287 -0.311 0.000 0.838 315 K CB 0.000 31.939 32.500 -0.935 0.000 1.064 315 K HN 0.000 nan 8.250 nan 0.000 0.543