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 3bt3_1_B DATA FIRST_RESID 134 DATA SEQUENCE ERGYVVRENG PVYFTKDMDK TVKWFEEILG WSGDIVARDD EGFGDYGCVF DATA SEQUENCE DYPSEVAVAH XXPFRGFHLF KGEPIKGVAG FMMIEGIDAL HKYVKENGWD DATA SEQUENCE QISDIYTQPW GARECSITTT DGCILRFFES I 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 134 E HA 0.000 nan 4.350 nan 0.000 0.291 134 E C 0.000 176.494 176.600 -0.176 0.000 1.382 134 E CA 0.000 56.258 56.400 -0.237 0.000 0.976 134 E CB 0.000 29.250 29.700 -0.749 0.000 0.812 135 R N -0.696 119.716 120.500 -0.146 0.000 2.542 135 R HA 0.506 4.835 4.340 -0.018 0.000 0.284 135 R C 0.136 176.457 176.300 0.036 0.000 1.167 135 R CA 0.892 56.965 56.100 -0.045 0.000 1.000 135 R CB 1.080 31.386 30.300 0.009 0.000 1.229 135 R HN 1.062 nan 8.270 nan 0.000 0.416 136 G N 2.359 111.165 108.800 0.010 0.000 2.176 136 G HA2 -0.299 3.650 3.960 -0.018 0.000 0.253 136 G HA3 -0.299 3.650 3.960 -0.018 0.000 0.253 136 G C -0.720 174.267 174.900 0.146 0.000 0.979 136 G CA 0.823 45.968 45.100 0.074 0.000 0.641 136 G HN 0.847 nan 8.290 nan 0.000 0.530 137 Y N -1.216 119.091 120.300 0.011 0.000 2.571 137 Y HA 0.748 5.288 4.550 -0.017 0.000 0.341 137 Y C -0.476 175.434 175.900 0.017 0.000 1.076 137 Y CA -1.267 56.841 58.100 0.013 0.000 1.029 137 Y CB 1.470 39.938 38.460 0.014 0.000 1.308 137 Y HN 1.014 nan 8.280 nan 0.000 0.461 138 V N 0.233 120.233 119.914 0.144 0.000 3.007 138 V HA 0.796 4.905 4.120 -0.018 0.000 0.311 138 V C -1.224 174.981 176.094 0.184 0.000 1.120 138 V CA -1.198 61.131 62.300 0.049 0.000 0.980 138 V CB 1.302 33.133 31.823 0.012 0.000 1.033 138 V HN 0.828 nan 8.190 nan 0.000 0.429 139 V N 4.641 124.641 119.914 0.144 0.000 2.432 139 V HA 0.429 4.539 4.120 -0.018 0.000 0.271 139 V C 1.302 177.461 176.094 0.109 0.000 1.046 139 V CA -0.198 62.194 62.300 0.154 0.000 0.945 139 V CB 0.811 32.721 31.823 0.145 0.000 0.992 139 V HN 0.954 nan 8.190 nan 0.000 0.471 140 R N 2.789 123.356 120.500 0.112 0.000 2.087 140 R HA 0.244 4.573 4.340 -0.018 0.000 0.216 140 R C 0.151 176.516 176.300 0.110 0.000 1.114 140 R CA 0.554 56.714 56.100 0.099 0.000 1.002 140 R CB 0.552 30.912 30.300 0.099 0.000 0.903 140 R HN 0.676 nan 8.270 nan 0.000 0.445 141 E N 0.131 120.411 120.200 0.134 0.000 2.356 141 E HA 0.216 4.555 4.350 -0.018 0.000 0.275 141 E C -1.325 175.395 176.600 0.200 0.000 0.904 141 E CA -0.468 56.036 56.400 0.173 0.000 0.757 141 E CB 1.951 31.777 29.700 0.210 0.000 1.232 141 E HN -0.108 nan 8.360 nan 0.000 0.442 142 N N 1.169 119.998 118.700 0.215 0.000 2.673 142 N HA 0.217 4.947 4.740 -0.018 0.000 0.265 142 N C -1.183 174.467 175.510 0.232 0.000 1.709 142 N CA -0.225 52.956 53.050 0.218 0.000 0.792 142 N CB 1.001 39.580 38.487 0.153 0.000 1.286 142 N HN 0.543 nan 8.380 nan 0.000 0.506 143 G N 1.638 110.662 108.800 0.374 0.000 2.432 143 G HA2 0.340 4.289 3.960 -0.018 0.000 0.257 143 G HA3 0.340 4.289 3.960 -0.018 0.000 0.257 143 G C -2.226 172.844 174.900 0.283 0.000 1.238 143 G CA -0.810 44.430 45.100 0.233 0.000 0.838 143 G HN 0.302 nan 8.290 nan 0.000 0.547 144 P HA 0.138 nan 4.420 nan 0.000 0.268 144 P C 0.216 177.766 177.300 0.416 0.000 1.208 144 P CA -0.046 63.162 63.100 0.181 0.000 0.777 144 P CB 1.101 32.774 31.700 -0.044 0.000 0.875 145 V N 0.247 120.452 119.914 0.485 0.000 2.713 145 V HA 0.609 4.718 4.120 -0.018 0.000 0.307 145 V C -0.778 175.602 176.094 0.477 0.000 1.052 145 V CA -0.855 61.751 62.300 0.509 0.000 0.967 145 V CB 1.275 33.358 31.823 0.433 0.000 1.019 145 V HN 0.620 nan 8.190 nan 0.000 0.459 146 Y N 2.374 122.719 120.300 0.076 0.000 2.513 146 Y HA 0.747 5.286 4.550 -0.018 0.000 0.340 146 Y C -1.586 174.122 175.900 -0.320 0.000 1.055 146 Y CA -1.080 57.014 58.100 -0.011 0.000 1.020 146 Y CB 2.264 40.699 38.460 -0.041 0.000 1.301 146 Y HN 0.689 nan 8.280 nan 0.000 0.453 147 F N 2.804 122.738 119.950 -0.028 0.000 2.532 147 F HA 0.696 5.211 4.527 -0.020 0.000 0.321 147 F C 0.124 175.944 175.800 0.034 0.000 1.089 147 F CA -0.606 57.449 58.000 0.092 0.000 0.926 147 F CB 2.424 41.441 39.000 0.028 0.000 1.168 147 F HN 0.403 nan 8.300 nan 0.000 0.459 148 T N 1.066 115.796 114.554 0.293 0.000 2.868 148 T HA 0.352 4.691 4.350 -0.018 0.000 0.306 148 T C -0.139 174.654 174.700 0.156 0.000 1.224 148 T CA -0.727 61.502 62.100 0.214 0.000 1.012 148 T CB 1.581 70.600 68.868 0.253 0.000 1.221 148 T HN 0.690 nan 8.240 nan 0.000 0.499 149 K N 1.305 121.762 120.400 0.094 0.000 2.373 149 K HA 0.216 4.525 4.320 -0.018 0.000 0.202 149 K C -0.516 176.094 176.600 0.017 0.000 1.025 149 K CA -0.088 56.226 56.287 0.045 0.000 1.115 149 K CB 0.474 32.981 32.500 0.013 0.000 0.858 149 K HN 0.454 nan 8.250 nan 0.000 0.525 150 D N 0.870 121.301 120.400 0.051 0.000 2.634 150 D HA 0.092 4.721 4.640 -0.018 0.000 0.236 150 D C 0.478 176.823 176.300 0.075 0.000 1.323 150 D CA -0.108 53.922 54.000 0.050 0.000 0.884 150 D CB 0.273 41.096 40.800 0.038 0.000 1.496 150 D HN -0.110 nan 8.370 nan 0.000 0.525 151 M N 1.189 120.839 119.600 0.082 0.000 2.143 151 M HA -0.181 4.288 4.480 -0.018 0.000 0.258 151 M C 0.903 177.225 176.300 0.037 0.000 1.071 151 M CA 1.761 57.094 55.300 0.056 0.000 1.088 151 M CB 0.241 32.868 32.600 0.045 0.000 1.360 151 M HN 0.232 nan 8.290 nan 0.000 0.404 152 D N -0.224 120.210 120.400 0.057 0.000 2.144 152 D HA -0.161 4.468 4.640 -0.018 0.000 0.200 152 D C 1.879 178.211 176.300 0.053 0.000 0.978 152 D CA 1.210 55.239 54.000 0.048 0.000 0.833 152 D CB -0.162 40.676 40.800 0.064 0.000 0.961 152 D HN 0.462 nan 8.370 nan 0.000 0.470 153 K N 0.247 120.686 120.400 0.066 0.000 2.057 153 K HA -0.081 4.228 4.320 -0.018 0.000 0.207 153 K C 2.206 178.864 176.600 0.096 0.000 1.049 153 K CA 1.065 57.398 56.287 0.076 0.000 0.931 153 K CB -0.029 32.513 32.500 0.070 0.000 0.714 153 K HN 0.028 nan 8.250 nan 0.000 0.440 154 T N 1.009 115.616 114.554 0.087 0.000 2.708 154 T HA -0.120 4.220 4.350 -0.018 0.000 0.266 154 T C 1.974 176.781 174.700 0.179 0.000 1.037 154 T CA 1.278 63.448 62.100 0.117 0.000 1.146 154 T CB -0.217 68.693 68.868 0.071 0.000 0.865 154 T HN -0.057 nan 8.240 nan 0.000 0.435 155 V N 1.699 121.647 119.914 0.056 0.000 2.332 155 V HA -0.210 3.900 4.120 -0.018 0.000 0.248 155 V C 2.501 178.630 176.094 0.058 0.000 1.055 155 V CA 1.814 64.119 62.300 0.008 0.000 1.038 155 V CB -0.551 31.236 31.823 -0.061 0.000 0.651 155 V HN 0.462 nan 8.190 nan 0.000 0.450 156 K N -1.340 119.095 120.400 0.058 0.000 2.097 156 K HA -0.259 4.050 4.320 -0.018 0.000 0.206 156 K C 2.016 178.621 176.600 0.008 0.000 1.049 156 K CA 1.897 58.203 56.287 0.032 0.000 0.933 156 K CB -0.277 32.247 32.500 0.040 0.000 0.717 156 K HN 0.586 nan 8.250 nan 0.000 0.442 157 W N 0.520 121.740 121.300 -0.134 0.000 2.381 157 W HA -0.147 4.506 4.660 -0.011 0.000 0.301 157 W C 1.446 177.743 176.519 -0.369 0.000 1.205 157 W CA 1.390 58.555 57.345 -0.300 0.000 1.285 157 W CB -0.390 28.817 29.460 -0.422 0.000 1.133 157 W HN -0.006 nan 8.180 nan 0.000 0.521 158 F N 1.189 121.001 119.950 -0.231 0.000 2.134 158 F HA -0.199 4.315 4.527 -0.021 0.000 0.299 158 F C 2.386 177.946 175.800 -0.400 0.000 1.097 158 F CA 2.367 60.096 58.000 -0.452 0.000 1.264 158 F CB -0.668 38.146 39.000 -0.310 0.000 1.001 158 F HN -0.042 nan 8.300 nan 0.000 0.479 159 E N -0.427 119.740 120.200 -0.055 0.000 2.072 159 E HA -0.164 4.176 4.350 -0.018 0.000 0.190 159 E C 1.982 178.518 176.600 -0.106 0.000 0.982 159 E CA 1.243 57.621 56.400 -0.036 0.000 0.803 159 E CB -0.227 29.462 29.700 -0.018 0.000 0.755 159 E HN 0.522 nan 8.360 nan 0.000 0.453 160 E N 0.143 120.218 120.200 -0.209 0.000 2.170 160 E HA -0.064 4.275 4.350 -0.018 0.000 0.191 160 E C 1.869 178.245 176.600 -0.373 0.000 0.981 160 E CA 0.451 56.712 56.400 -0.232 0.000 0.830 160 E CB 0.316 29.905 29.700 -0.184 0.000 0.775 160 E HN 0.188 nan 8.360 nan 0.000 0.470 161 I N 0.106 120.266 120.570 -0.682 0.000 2.810 161 I HA -0.041 4.118 4.170 -0.018 0.000 0.262 161 I C 1.996 177.760 176.117 -0.589 0.000 1.131 161 I CA 0.901 61.710 61.300 -0.818 0.000 1.453 161 I CB -0.409 36.631 38.000 -1.599 0.000 1.161 161 I HN 0.100 nan 8.210 nan 0.000 0.444 162 L N 0.253 121.092 121.223 -0.640 0.000 2.590 162 L HA 0.305 4.634 4.340 -0.018 0.000 0.227 162 L C 1.303 178.248 176.870 0.125 0.000 1.099 162 L CA 0.578 55.226 54.840 -0.320 0.000 0.872 162 L CB -0.010 41.600 42.059 -0.750 0.000 1.088 162 L HN 0.443 nan 8.230 nan 0.000 0.479 163 G N -0.537 108.374 108.800 0.184 0.000 2.160 163 G HA2 -0.247 3.702 3.960 -0.018 0.000 0.244 163 G HA3 -0.247 3.702 3.960 -0.018 0.000 0.244 163 G C -0.269 174.798 174.900 0.279 0.000 1.022 163 G CA -0.194 45.050 45.100 0.240 0.000 0.741 163 G HN 0.148 nan 8.290 nan 0.000 0.508 164 W N 0.225 121.484 121.300 -0.069 0.000 2.181 164 W HA 0.768 5.420 4.660 -0.015 0.000 0.415 164 W C 0.732 177.163 176.519 -0.146 0.000 1.689 164 W CA -0.588 56.703 57.345 -0.091 0.000 1.859 164 W CB 0.610 30.045 29.460 -0.042 0.000 1.425 164 W HN 0.131 nan 8.180 nan 0.000 0.713 165 S N -0.336 115.335 115.700 -0.049 0.000 2.500 165 S HA 0.766 5.225 4.470 -0.018 0.000 0.301 165 S C -0.118 174.085 174.600 -0.661 0.000 1.092 165 S CA -0.706 57.368 58.200 -0.210 0.000 1.030 165 S CB 1.503 64.720 63.200 0.029 0.000 1.031 165 S HN 0.582 nan 8.310 nan 0.000 0.483 166 G N 0.634 109.195 108.800 -0.397 0.000 2.600 166 G HA2 0.705 4.654 3.960 -0.018 0.000 0.303 166 G HA3 0.705 4.654 3.960 -0.018 0.000 0.303 166 G C -1.843 172.915 174.900 -0.237 0.000 1.253 166 G CA -0.476 44.360 45.100 -0.439 0.000 0.974 166 G HN 0.547 nan 8.290 nan 0.000 0.483 167 D N -0.522 119.762 120.400 -0.193 0.000 2.871 167 D HA 0.219 4.848 4.640 -0.018 0.000 0.209 167 D C -0.665 175.571 176.300 -0.107 0.000 1.292 167 D CA -0.535 53.423 54.000 -0.070 0.000 0.869 167 D CB 1.339 42.173 40.800 0.056 0.000 1.663 167 D HN 0.169 nan 8.370 nan 0.000 0.557 168 I N 4.362 124.888 120.570 -0.072 0.000 2.371 168 I HA 0.161 4.320 4.170 -0.018 0.000 0.290 168 I C 1.309 177.401 176.117 -0.041 0.000 1.028 168 I CA -0.238 61.015 61.300 -0.078 0.000 1.345 168 I CB 1.344 39.326 38.000 -0.030 0.000 1.407 168 I HN 0.369 nan 8.210 nan 0.000 0.501 169 V N 5.470 125.353 119.914 -0.052 0.000 3.263 169 V HA 0.268 4.378 4.120 -0.018 0.000 0.248 169 V C 0.737 176.892 176.094 0.102 0.000 1.145 169 V CA 0.596 62.924 62.300 0.047 0.000 1.107 169 V CB 0.598 32.489 31.823 0.114 0.000 0.797 169 V HN 0.839 nan 8.190 nan 0.000 0.467 170 A N 0.243 123.131 122.820 0.113 0.000 2.422 170 A HA 0.815 5.125 4.320 -0.018 0.000 0.302 170 A C -0.566 177.075 177.584 0.096 0.000 1.041 170 A CA -0.619 51.489 52.037 0.118 0.000 0.708 170 A CB 1.531 20.633 19.000 0.169 0.000 1.257 170 A HN 0.269 nan 8.150 nan 0.000 0.414 171 R N 0.861 121.404 120.500 0.071 0.000 2.803 171 R HA 0.443 4.772 4.340 -0.018 0.000 0.276 171 R C -0.950 175.384 176.300 0.057 0.000 0.978 171 R CA -0.781 55.355 56.100 0.060 0.000 0.939 171 R CB 1.889 32.200 30.300 0.019 0.000 1.179 171 R HN 0.893 nan 8.270 nan 0.000 0.472 172 D N -0.126 120.317 120.400 0.071 0.000 2.372 172 D HA -0.051 4.578 4.640 -0.018 0.000 0.243 172 D C 0.551 176.850 176.300 -0.002 0.000 1.297 172 D CA 0.182 54.227 54.000 0.075 0.000 0.958 172 D CB 0.683 41.589 40.800 0.176 0.000 1.114 172 D HN 0.401 nan 8.370 nan 0.000 0.496 173 D N -0.138 120.267 120.400 0.007 0.000 2.269 173 D HA -0.096 4.534 4.640 -0.018 0.000 0.208 173 D C 0.680 176.926 176.300 -0.090 0.000 0.963 173 D CA 0.868 54.855 54.000 -0.022 0.000 0.864 173 D CB 0.183 40.988 40.800 0.008 0.000 0.936 173 D HN 0.528 nan 8.370 nan 0.000 0.505 174 E N -0.481 119.611 120.200 -0.179 0.000 2.481 174 E HA 0.257 4.596 4.350 -0.018 0.000 0.198 174 E C 1.127 177.332 176.600 -0.658 0.000 1.027 174 E CA 0.107 56.277 56.400 -0.383 0.000 0.900 174 E CB 0.965 30.429 29.700 -0.393 0.000 0.993 174 E HN 0.189 nan 8.360 nan 0.000 0.482 175 G N 1.283 109.812 108.800 -0.452 0.000 2.176 175 G HA2 -0.246 3.704 3.960 -0.018 0.000 0.232 175 G HA3 -0.246 3.704 3.960 -0.018 0.000 0.232 175 G C -0.073 174.646 174.900 -0.302 0.000 0.986 175 G CA -0.417 44.470 45.100 -0.355 0.000 0.643 175 G HN 0.141 nan 8.290 nan 0.000 0.522 176 F N 1.621 121.593 119.950 0.036 0.000 2.399 176 F HA 0.583 5.115 4.527 0.008 0.000 0.342 176 F C 1.386 177.213 175.800 0.046 0.000 1.106 176 F CA -0.627 57.398 58.000 0.041 0.000 1.196 176 F CB 0.625 39.653 39.000 0.047 0.000 1.163 176 F HN 0.191 nan 8.300 nan 0.000 0.547 177 G N 1.496 110.436 108.800 0.232 0.000 2.365 177 G HA2 0.158 4.108 3.960 -0.018 0.000 0.249 177 G HA3 0.158 4.108 3.960 -0.018 0.000 0.249 177 G C 0.112 175.109 174.900 0.162 0.000 1.288 177 G CA -0.412 44.773 45.100 0.141 0.000 0.887 177 G HN 0.669 nan 8.290 nan 0.000 0.524 178 D N -0.205 120.290 120.400 0.159 0.000 2.394 178 D HA 0.084 4.713 4.640 -0.018 0.000 0.226 178 D C -0.339 176.110 176.300 0.248 0.000 0.990 178 D CA 0.870 54.992 54.000 0.203 0.000 0.902 178 D CB 0.457 41.376 40.800 0.198 0.000 1.038 178 D HN 0.402 nan 8.370 nan 0.000 0.499 179 Y N -0.197 120.126 120.300 0.037 0.000 2.544 179 Y HA 0.525 5.063 4.550 -0.019 0.000 0.342 179 Y C -0.311 175.543 175.900 -0.075 0.000 1.062 179 Y CA -0.438 57.629 58.100 -0.056 0.000 1.023 179 Y CB 1.784 40.228 38.460 -0.027 0.000 1.308 179 Y HN 0.016 nan 8.280 nan 0.000 0.457 180 G N 1.096 109.196 108.800 -1.168 0.000 2.494 180 G HA2 0.585 4.535 3.960 -0.018 0.000 0.308 180 G HA3 0.585 4.535 3.960 -0.018 0.000 0.308 180 G C -1.574 172.830 174.900 -0.828 0.000 1.263 180 G CA -0.262 44.330 45.100 -0.846 0.000 0.840 180 G HN 1.478 nan 8.290 nan 0.000 0.479 181 C N -1.820 117.216 119.300 -0.440 0.000 3.292 181 C HA 0.886 5.336 4.460 -0.018 0.000 0.338 181 C C -0.728 174.052 174.990 -0.350 0.000 1.323 181 C CA -0.341 58.513 59.018 -0.274 0.000 1.232 181 C CB 0.938 28.642 27.740 -0.061 0.000 1.517 181 C HN 2.056 nan 8.230 nan 0.000 0.470 182 V N -0.857 118.826 119.914 -0.386 0.000 2.925 182 V HA 1.029 5.138 4.120 -0.018 0.000 0.311 182 V C -0.880 174.941 176.094 -0.454 0.000 1.104 182 V CA -0.580 61.304 62.300 -0.693 0.000 0.954 182 V CB 1.550 32.915 31.823 -0.763 0.000 1.022 182 V HN 1.578 nan 8.190 nan 0.000 0.427 183 F N 0.443 120.320 119.950 -0.120 0.000 2.645 183 F HA 0.660 5.178 4.527 -0.016 0.000 0.310 183 F C 0.778 176.016 175.800 -0.937 0.000 1.102 183 F CA -0.687 56.919 58.000 -0.656 0.000 0.952 183 F CB 1.320 39.670 39.000 -1.084 0.000 1.326 183 F HN 0.637 nan 8.300 nan 0.000 0.456 184 D N 0.260 119.788 120.400 -1.453 0.000 2.323 184 D HA -0.074 4.556 4.640 -0.018 0.000 0.209 184 D C 0.077 176.016 176.300 -0.602 0.000 0.973 184 D CA 0.619 53.709 54.000 -1.515 0.000 0.874 184 D CB -0.163 39.624 40.800 -1.689 0.000 0.930 184 D HN 0.591 nan 8.370 nan 0.000 0.521 185 Y N 0.320 120.486 120.300 -0.222 0.000 2.340 185 Y HA 0.634 5.174 4.550 -0.016 0.000 0.327 185 Y C -2.383 173.538 175.900 0.036 0.000 1.321 185 Y CA -3.129 54.900 58.100 -0.118 0.000 1.433 185 Y CB -1.108 37.256 38.460 -0.159 0.000 1.373 185 Y HN -0.306 nan 8.280 nan 0.000 0.538 186 P HA 0.032 nan 4.420 nan 0.000 0.271 186 P C 0.687 178.091 177.300 0.174 0.000 1.218 186 P CA 0.196 63.389 63.100 0.156 0.000 0.780 186 P CB 1.349 33.098 31.700 0.082 0.000 0.901 187 S N 1.780 117.601 115.700 0.201 0.000 2.372 187 S HA -0.275 4.184 4.470 -0.018 0.000 0.227 187 S C 1.500 176.123 174.600 0.039 0.000 1.044 187 S CA 2.065 60.364 58.200 0.166 0.000 1.050 187 S CB -0.661 62.642 63.200 0.172 0.000 0.901 187 S HN 0.417 nan 8.310 nan 0.000 0.447 188 E N 0.885 121.111 120.200 0.042 0.000 2.026 188 E HA -0.133 4.206 4.350 -0.018 0.000 0.206 188 E C 2.183 178.773 176.600 -0.017 0.000 1.028 188 E CA 1.653 58.060 56.400 0.012 0.000 0.845 188 E CB -1.086 28.621 29.700 0.011 0.000 0.772 188 E HN 0.406 nan 8.360 nan 0.000 0.462 189 V N 0.933 120.831 119.914 -0.027 0.000 2.439 189 V HA -0.322 3.787 4.120 -0.018 0.000 0.253 189 V C 2.149 178.165 176.094 -0.130 0.000 1.074 189 V CA 1.942 64.185 62.300 -0.095 0.000 1.076 189 V CB -0.970 30.758 31.823 -0.159 0.000 0.664 189 V HN 0.384 nan 8.190 nan 0.000 0.461 190 A N -0.800 121.954 122.820 -0.110 0.000 1.968 190 A HA -0.116 4.194 4.320 -0.018 0.000 0.217 190 A C 2.382 179.926 177.584 -0.066 0.000 1.169 190 A CA 1.578 53.512 52.037 -0.171 0.000 0.638 190 A CB -0.540 18.099 19.000 -0.602 0.000 0.812 190 A HN 0.349 nan 8.150 nan 0.000 0.446 191 V N -0.921 118.976 119.914 -0.028 0.000 2.913 191 V HA 0.201 4.310 4.120 -0.018 0.000 0.260 191 V C 1.032 177.168 176.094 0.070 0.000 1.098 191 V CA 1.496 63.815 62.300 0.031 0.000 1.121 191 V CB -0.368 31.464 31.823 0.016 0.000 0.714 191 V HN 0.605 nan 8.190 nan 0.000 0.487 192 A N -0.725 122.135 122.820 0.066 0.000 2.466 192 A HA 0.521 4.830 4.320 -0.018 0.000 0.291 192 A C -0.103 177.553 177.584 0.119 0.000 1.234 192 A CA -0.626 51.449 52.037 0.063 0.000 0.752 192 A CB 0.135 19.135 19.000 -0.001 0.000 1.153 192 A HN 0.673 nan 8.150 nan 0.000 0.458 197 F N 1.152 121.045 119.950 -0.095 0.000 2.730 197 F HA 0.491 5.006 4.527 -0.019 0.000 0.335 197 F C 0.138 175.942 175.800 0.005 0.000 1.212 197 F CA -0.491 57.494 58.000 -0.024 0.000 1.016 197 F CB 1.734 40.699 39.000 -0.058 0.000 1.290 197 F HN 0.281 nan 8.300 nan 0.000 0.495 198 R N 3.504 123.701 120.500 -0.506 0.000 2.700 198 R HA 0.387 4.716 4.340 -0.018 0.000 0.377 198 R C 0.596 176.458 176.300 -0.730 0.000 1.130 198 R CA -0.210 55.598 56.100 -0.488 0.000 1.055 198 R CB 0.945 31.132 30.300 -0.188 0.000 1.387 198 R HN 0.685 nan 8.270 nan 0.000 0.580 199 G N 0.031 108.004 108.800 -1.379 0.000 2.857 199 G HA2 0.505 4.454 3.960 -0.018 0.000 0.217 199 G HA3 0.505 4.454 3.960 -0.018 0.000 0.217 199 G C -0.926 173.570 174.900 -0.674 0.000 1.357 199 G CA -0.501 44.111 45.100 -0.814 0.000 1.033 199 G HN 0.017 nan 8.290 nan 0.000 0.571 200 F N -0.684 119.163 119.950 -0.172 0.000 2.469 200 F HA 0.439 4.958 4.527 -0.015 0.000 0.332 200 F C 0.291 176.056 175.800 -0.057 0.000 1.103 200 F CA -0.491 57.461 58.000 -0.082 0.000 0.979 200 F CB 1.903 40.801 39.000 -0.171 0.000 1.137 200 F HN 0.291 nan 8.300 nan 0.000 0.463 201 H N 2.679 121.938 119.070 0.316 0.000 2.525 201 H HA 0.447 4.992 4.556 -0.019 0.000 0.339 201 H C -0.941 174.242 175.328 -0.242 0.000 1.109 201 H CA -0.449 55.599 56.048 0.001 0.000 1.352 201 H CB 0.886 30.681 29.762 0.056 0.000 1.461 201 H HN 0.230 nan 8.280 nan 0.000 0.533 202 L N 4.240 125.211 121.223 -0.421 0.000 2.305 202 L HA 0.346 4.676 4.340 -0.018 0.000 0.284 202 L C -1.043 175.545 176.870 -0.470 0.000 1.013 202 L CA -0.300 54.336 54.840 -0.340 0.000 0.819 202 L CB 0.035 41.924 42.059 -0.285 0.000 1.227 202 L HN 0.520 nan 8.230 nan 0.000 0.417 203 F N 1.691 121.611 119.950 -0.049 0.000 2.579 203 F HA 0.560 5.074 4.527 -0.022 0.000 0.324 203 F C 0.367 176.246 175.800 0.133 0.000 1.058 203 F CA -1.170 56.848 58.000 0.031 0.000 0.944 203 F CB 1.433 40.366 39.000 -0.111 0.000 1.245 203 F HN 0.188 nan 8.300 nan 0.000 0.477 204 K N 1.032 121.680 120.400 0.414 0.000 2.276 204 K HA 0.676 4.986 4.320 -0.018 0.000 0.283 204 K C -0.167 176.663 176.600 0.384 0.000 1.044 204 K CA 0.171 56.647 56.287 0.316 0.000 0.944 204 K CB 0.516 33.154 32.500 0.229 0.000 1.012 204 K HN 0.852 nan 8.250 nan 0.000 0.472 205 G N 2.239 111.229 108.800 0.317 0.000 2.324 205 G HA2 0.072 4.021 3.960 -0.018 0.000 0.293 205 G HA3 0.072 4.021 3.960 -0.018 0.000 0.293 205 G C -1.565 173.419 174.900 0.141 0.000 1.297 205 G CA -0.934 44.300 45.100 0.223 0.000 0.853 205 G HN 0.404 nan 8.290 nan 0.000 0.535 206 E N 2.012 122.215 120.200 0.006 0.000 2.351 206 E HA 0.228 4.568 4.350 -0.018 0.000 0.266 206 E C -1.739 174.854 176.600 -0.012 0.000 1.031 206 E CA -1.002 55.384 56.400 -0.023 0.000 0.911 206 E CB 1.081 30.735 29.700 -0.076 0.000 0.986 206 E HN 0.318 nan 8.360 nan 0.000 0.446 207 P HA -0.002 nan 4.420 nan 0.000 0.266 207 P C 0.284 177.528 177.300 -0.093 0.000 1.193 207 P CA 0.152 63.215 63.100 -0.061 0.000 0.770 207 P CB 0.640 32.287 31.700 -0.089 0.000 0.836 208 I N 2.311 122.805 120.570 -0.127 0.000 2.710 208 I HA -0.019 4.140 4.170 -0.018 0.000 0.286 208 I C 1.283 177.350 176.117 -0.083 0.000 1.181 208 I CA 0.494 61.743 61.300 -0.085 0.000 1.430 208 I CB -0.025 37.946 38.000 -0.050 0.000 1.367 208 I HN 0.126 nan 8.210 nan 0.000 0.577 209 K N 5.415 125.782 120.400 -0.056 0.000 2.292 209 K HA 0.595 4.904 4.320 -0.018 0.000 0.270 209 K C 0.225 176.811 176.600 -0.023 0.000 1.062 209 K CA -0.225 56.037 56.287 -0.042 0.000 0.916 209 K CB 1.282 33.758 32.500 -0.039 0.000 1.166 209 K HN 0.941 nan 8.250 nan 0.000 0.458 210 G N 0.704 109.497 108.800 -0.013 0.000 2.297 210 G HA2 -0.189 3.761 3.960 -0.018 0.000 0.209 210 G HA3 -0.189 3.761 3.960 -0.018 0.000 0.209 210 G C -1.048 173.867 174.900 0.025 0.000 1.267 210 G CA -1.074 44.031 45.100 0.009 0.000 1.127 210 G HN 0.279 nan 8.290 nan 0.000 0.498 211 V N 1.643 121.583 119.914 0.044 0.000 2.479 211 V HA 0.456 4.566 4.120 -0.018 0.000 0.281 211 V C 1.468 177.620 176.094 0.096 0.000 1.031 211 V CA 1.396 63.741 62.300 0.076 0.000 1.038 211 V CB 0.777 32.647 31.823 0.077 0.000 0.981 211 V HN 1.842 nan 8.190 nan 0.000 0.478 212 A N 4.055 126.952 122.820 0.129 0.000 2.259 212 A HA 0.670 4.979 4.320 -0.018 0.000 0.213 212 A C 0.942 178.745 177.584 0.365 0.000 1.209 212 A CA 0.624 52.781 52.037 0.199 0.000 0.910 212 A CB 0.418 19.490 19.000 0.120 0.000 0.946 212 A HN 0.984 nan 8.150 nan 0.000 0.497 213 G N -1.423 107.572 108.800 0.325 0.000 2.696 213 G HA2 0.490 4.440 3.960 -0.018 0.000 0.295 213 G HA3 0.490 4.440 3.960 -0.018 0.000 0.295 213 G C -1.782 173.315 174.900 0.327 0.000 1.398 213 G CA -0.437 44.903 45.100 0.401 0.000 0.920 213 G HN 0.312 nan 8.290 nan 0.000 0.492 214 F N 2.182 122.214 119.950 0.135 0.000 2.771 214 F HA 0.663 5.178 4.527 -0.019 0.000 0.365 214 F C -0.496 175.437 175.800 0.221 0.000 1.169 214 F CA -1.110 56.997 58.000 0.179 0.000 1.093 214 F CB 1.293 40.394 39.000 0.168 0.000 1.363 214 F HN 0.279 nan 8.300 nan 0.000 0.496 215 M N 6.322 125.875 119.600 -0.078 0.000 2.294 215 M HA 0.434 4.903 4.480 -0.018 0.000 0.335 215 M C -0.438 175.489 176.300 -0.623 0.000 1.079 215 M CA -0.658 54.536 55.300 -0.177 0.000 0.982 215 M CB 2.266 34.884 32.600 0.031 0.000 1.651 215 M HN 0.573 nan 8.290 nan 0.000 0.437 216 M N 5.936 125.043 119.600 -0.821 0.000 2.180 216 M HA 0.638 5.107 4.480 -0.018 0.000 0.358 216 M C -1.124 174.875 176.300 -0.502 0.000 1.233 216 M CA -0.303 54.230 55.300 -1.278 0.000 1.114 216 M CB 0.616 32.726 32.600 -0.817 0.000 1.594 216 M HN 0.831 nan 8.290 nan 0.000 0.467 217 I N 0.766 121.107 120.570 -0.383 0.000 3.279 217 I HA 0.626 4.785 4.170 -0.018 0.000 0.315 217 I C -1.573 174.474 176.117 -0.117 0.000 1.187 217 I CA -0.957 60.251 61.300 -0.153 0.000 0.953 217 I CB 2.561 40.539 38.000 -0.036 0.000 1.279 217 I HN 0.608 nan 8.210 nan 0.000 0.465 218 E N 1.043 121.194 120.200 -0.081 0.000 2.191 218 E HA 0.566 4.905 4.350 -0.018 0.000 0.263 218 E C -0.340 176.227 176.600 -0.056 0.000 0.881 218 E CA -0.503 55.860 56.400 -0.061 0.000 0.757 218 E CB 1.815 31.482 29.700 -0.056 0.000 1.147 218 E HN 1.136 nan 8.360 nan 0.000 0.414 219 G N 3.153 111.927 108.800 -0.044 0.000 2.392 219 G HA2 -0.227 3.723 3.960 -0.018 0.000 0.215 219 G HA3 -0.227 3.723 3.960 -0.018 0.000 0.215 219 G C 0.437 175.314 174.900 -0.038 0.000 1.097 219 G CA 0.042 45.117 45.100 -0.040 0.000 0.840 219 G HN 0.703 nan 8.290 nan 0.000 0.492 220 I N -0.572 119.982 120.570 -0.026 0.000 2.226 220 I HA -0.134 4.025 4.170 -0.018 0.000 0.245 220 I C 2.263 178.390 176.117 0.016 0.000 1.100 220 I CA 2.011 63.304 61.300 -0.012 0.000 1.374 220 I CB 0.001 38.005 38.000 0.006 0.000 1.057 220 I HN 0.352 nan 8.210 nan 0.000 0.413 221 D N 1.209 121.617 120.400 0.013 0.000 2.104 221 D HA -0.207 4.422 4.640 -0.018 0.000 0.194 221 D C 2.193 178.529 176.300 0.060 0.000 0.994 221 D CA 1.654 55.673 54.000 0.032 0.000 0.830 221 D CB -0.163 40.644 40.800 0.011 0.000 0.959 221 D HN 0.517 nan 8.370 nan 0.000 0.452 222 A N 1.245 124.080 122.820 0.026 0.000 1.908 222 A HA -0.176 4.133 4.320 -0.018 0.000 0.218 222 A C 2.228 179.834 177.584 0.036 0.000 1.181 222 A CA 1.190 53.243 52.037 0.025 0.000 0.627 222 A CB -0.781 18.209 19.000 -0.017 0.000 0.818 222 A HN 0.245 nan 8.150 nan 0.000 0.445 223 L N -0.690 120.528 121.223 -0.008 0.000 1.989 223 L HA -0.237 4.092 4.340 -0.018 0.000 0.211 223 L C 2.421 179.303 176.870 0.020 0.000 1.071 223 L CA 2.880 57.690 54.840 -0.051 0.000 0.749 223 L CB -0.878 41.079 42.059 -0.171 0.000 0.890 223 L HN 0.626 nan 8.230 nan 0.000 0.431 224 H N -0.008 119.053 119.070 -0.015 0.000 2.387 224 H HA -0.215 4.331 4.556 -0.017 0.000 0.299 224 H C 2.235 177.589 175.328 0.044 0.000 1.090 224 H CA 2.142 58.204 56.048 0.024 0.000 1.332 224 H CB 0.200 29.982 29.762 0.034 0.000 1.386 224 H HN 0.457 nan 8.280 nan 0.000 0.516 225 K N -0.497 119.994 120.400 0.152 0.000 2.025 225 K HA -0.193 4.116 4.320 -0.018 0.000 0.207 225 K C 2.212 178.844 176.600 0.054 0.000 1.049 225 K CA 1.256 57.606 56.287 0.105 0.000 0.933 225 K CB -0.324 32.245 32.500 0.113 0.000 0.714 225 K HN 0.182 nan 8.250 nan 0.000 0.438 226 Y N 1.202 121.466 120.300 -0.059 0.000 2.097 226 Y HA -0.274 4.265 4.550 -0.018 0.000 0.282 226 Y C 1.997 177.829 175.900 -0.114 0.000 1.152 226 Y CA 1.664 59.715 58.100 -0.081 0.000 1.136 226 Y CB -0.414 37.992 38.460 -0.090 0.000 0.975 226 Y HN -0.159 nan 8.280 nan 0.000 0.498 227 V N 0.221 120.120 119.914 -0.025 0.000 2.332 227 V HA -0.321 3.789 4.120 -0.018 0.000 0.248 227 V C 2.345 178.368 176.094 -0.118 0.000 1.055 227 V CA 2.295 64.523 62.300 -0.120 0.000 1.038 227 V CB -0.651 31.117 31.823 -0.092 0.000 0.651 227 V HN 0.216 nan 8.190 nan 0.000 0.450 228 K N 0.392 120.700 120.400 -0.154 0.000 2.026 228 K HA -0.167 4.142 4.320 -0.018 0.000 0.208 228 K C 2.082 178.625 176.600 -0.096 0.000 1.048 228 K CA 1.620 57.832 56.287 -0.125 0.000 0.929 228 K CB -0.384 32.028 32.500 -0.145 0.000 0.713 228 K HN 0.571 nan 8.250 nan 0.000 0.439 229 E N 0.004 120.132 120.200 -0.120 0.000 2.118 229 E HA -0.135 4.205 4.350 -0.018 0.000 0.195 229 E C 1.228 177.725 176.600 -0.171 0.000 0.992 229 E CA 0.913 57.235 56.400 -0.131 0.000 0.804 229 E CB -0.101 29.510 29.700 -0.148 0.000 0.741 229 E HN 0.286 nan 8.360 nan 0.000 0.458 230 N N -0.402 118.149 118.700 -0.249 0.000 2.571 230 N HA -0.051 4.678 4.740 -0.018 0.000 0.189 230 N C 1.012 176.467 175.510 -0.090 0.000 1.154 230 N CA 1.013 53.921 53.050 -0.237 0.000 0.907 230 N CB 0.960 39.220 38.487 -0.379 0.000 0.977 230 N HN 0.340 nan 8.380 nan 0.000 0.449 231 G N -0.069 108.705 108.800 -0.044 0.000 2.195 231 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.246 231 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.246 231 G C -0.208 174.737 174.900 0.076 0.000 0.984 231 G CA -0.240 44.866 45.100 0.009 0.000 0.633 231 G HN 0.410 nan 8.290 nan 0.000 0.525 232 W N 2.117 123.364 121.300 -0.089 0.000 2.356 232 W HA 0.465 5.111 4.660 -0.023 0.000 0.311 232 W C -0.184 176.319 176.519 -0.027 0.000 1.328 232 W CA 0.309 57.640 57.345 -0.023 0.000 1.251 232 W CB 0.607 30.065 29.460 -0.004 0.000 1.280 232 W HN 0.140 nan 8.180 nan 0.000 0.524 233 D N 2.925 123.083 120.400 -0.404 0.000 2.379 233 D HA -0.035 4.594 4.640 -0.018 0.000 0.208 233 D C 0.350 176.510 176.300 -0.233 0.000 1.065 233 D CA 0.532 54.386 54.000 -0.244 0.000 0.848 233 D CB 0.412 41.086 40.800 -0.209 0.000 0.949 233 D HN 0.520 nan 8.370 nan 0.000 0.509 234 Q N 1.214 120.736 119.800 -0.463 0.000 3.247 234 Q HA 0.310 4.639 4.340 -0.018 0.000 0.326 234 Q C -0.154 175.984 176.000 0.230 0.000 1.402 234 Q CA 0.083 55.812 55.803 -0.124 0.000 0.994 234 Q CB 0.560 29.203 28.738 -0.159 0.000 1.647 234 Q HN 0.274 nan 8.270 nan 0.000 0.523 235 I N -0.311 120.376 120.570 0.196 0.000 2.619 235 I HA 0.333 4.492 4.170 -0.018 0.000 0.292 235 I C -0.137 176.128 176.117 0.245 0.000 1.100 235 I CA -0.684 60.776 61.300 0.267 0.000 1.043 235 I CB 1.810 39.944 38.000 0.223 0.000 1.239 235 I HN 0.260 nan 8.210 nan 0.000 0.420 236 S N 4.954 120.823 115.700 0.282 0.000 2.624 236 S HA 0.329 4.789 4.470 -0.018 0.000 0.263 236 S C -0.073 174.716 174.600 0.316 0.000 1.287 236 S CA -0.683 57.678 58.200 0.268 0.000 0.990 236 S CB 0.972 64.347 63.200 0.290 0.000 0.950 236 S HN 0.635 nan 8.310 nan 0.000 0.561 237 D N 0.258 120.802 120.400 0.240 0.000 2.363 237 D HA 0.273 4.903 4.640 -0.018 0.000 0.240 237 D C 0.252 176.678 176.300 0.210 0.000 1.236 237 D CA 0.073 54.165 54.000 0.153 0.000 0.927 237 D CB 0.463 41.322 40.800 0.098 0.000 1.150 237 D HN 0.498 nan 8.370 nan 0.000 0.458 238 I N 0.936 121.535 120.570 0.049 0.000 2.472 238 I HA 0.191 4.350 4.170 -0.018 0.000 0.290 238 I C -0.352 175.848 176.117 0.138 0.000 1.016 238 I CA -0.417 60.910 61.300 0.046 0.000 1.348 238 I CB 0.537 38.500 38.000 -0.062 0.000 1.417 238 I HN 0.326 nan 8.210 nan 0.000 0.521 239 Y N 1.449 121.752 120.300 0.004 0.000 2.597 239 Y HA 0.540 5.079 4.550 -0.018 0.000 0.340 239 Y C -0.814 175.058 175.900 -0.047 0.000 1.097 239 Y CA -1.228 56.863 58.100 -0.016 0.000 1.037 239 Y CB 0.760 39.220 38.460 0.000 0.000 1.305 239 Y HN 0.300 nan 8.280 nan 0.000 0.463 240 T N 3.370 117.950 114.554 0.043 0.000 2.806 240 T HA 0.258 4.597 4.350 -0.018 0.000 0.290 240 T C -0.500 174.147 174.700 -0.089 0.000 0.966 240 T CA -0.713 61.330 62.100 -0.095 0.000 1.060 240 T CB 0.813 69.646 68.868 -0.058 0.000 0.927 240 T HN 0.457 nan 8.240 nan 0.000 0.485 241 Q N 2.915 122.504 119.800 -0.352 0.000 2.230 241 Q HA 0.222 4.551 4.340 -0.018 0.000 0.248 241 Q C -1.674 174.077 176.000 -0.414 0.000 0.915 241 Q CA -2.242 53.274 55.803 -0.478 0.000 0.900 241 Q CB 1.318 29.298 28.738 -1.263 0.000 1.229 241 Q HN 0.325 nan 8.270 nan 0.000 0.439 242 P HA -0.132 nan 4.420 nan 0.000 0.219 242 P C 0.640 177.959 177.300 0.032 0.000 1.146 242 P CA 1.219 64.307 63.100 -0.019 0.000 0.808 242 P CB 0.004 31.764 31.700 0.100 0.000 0.779 243 W N -1.814 119.503 121.300 0.029 0.000 3.377 243 W HA 0.466 5.115 4.660 -0.019 0.000 0.277 243 W C 0.305 176.835 176.519 0.019 0.000 1.311 243 W CA 0.236 57.591 57.345 0.016 0.000 1.703 243 W CB -1.354 28.105 29.460 -0.001 0.000 1.095 243 W HN 0.117 nan 8.180 nan 0.000 0.715 244 G N 1.078 109.821 108.800 -0.095 0.000 2.207 244 G HA2 0.162 4.112 3.960 -0.018 0.000 0.216 244 G HA3 0.162 4.112 3.960 -0.018 0.000 0.216 244 G C -0.111 174.710 174.900 -0.130 0.000 1.053 244 G CA -0.238 44.822 45.100 -0.066 0.000 0.764 244 G HN 0.841 nan 8.290 nan 0.000 0.495 245 A N -0.703 121.887 122.820 -0.382 0.000 2.606 245 A HA 0.891 5.201 4.320 -0.018 0.000 0.293 245 A C -0.210 177.159 177.584 -0.358 0.000 1.082 245 A CA -0.759 51.099 52.037 -0.298 0.000 0.685 245 A CB 1.168 20.023 19.000 -0.243 0.000 1.284 245 A HN 0.533 nan 8.150 nan 0.000 0.408 246 R N 0.750 121.141 120.500 -0.182 0.000 2.312 246 R HA 0.566 4.895 4.340 -0.018 0.000 0.311 246 R C -0.367 175.823 176.300 -0.183 0.000 1.004 246 R CA -0.277 55.703 56.100 -0.200 0.000 0.902 246 R CB 1.547 31.784 30.300 -0.106 0.000 1.073 246 R HN 0.823 nan 8.270 nan 0.000 0.457 247 E N 1.787 121.757 120.200 -0.383 0.000 2.410 247 E HA 0.591 4.931 4.350 -0.018 0.000 0.269 247 E C -1.543 174.860 176.600 -0.329 0.000 0.937 247 E CA -0.892 55.338 56.400 -0.285 0.000 0.793 247 E CB 1.974 31.473 29.700 -0.334 0.000 1.314 247 E HN 0.765 nan 8.360 nan 0.000 0.447 248 C N 0.584 119.907 119.300 0.038 0.000 3.283 248 C HA 0.789 5.238 4.460 -0.018 0.000 0.359 248 C C -1.185 174.031 174.990 0.377 0.000 1.160 248 C CA -0.467 58.691 59.018 0.234 0.000 1.232 248 C CB 0.632 28.525 27.740 0.255 0.000 1.571 248 C HN 0.712 nan 8.230 nan 0.000 0.522 249 S N 2.096 118.034 115.700 0.398 0.000 2.568 249 S HA 0.902 5.361 4.470 -0.018 0.000 0.293 249 S C -1.003 173.820 174.600 0.372 0.000 1.089 249 S CA -0.692 57.736 58.200 0.380 0.000 0.945 249 S CB 1.375 64.761 63.200 0.311 0.000 1.077 249 S HN 0.973 nan 8.310 nan 0.000 0.485 250 I N 1.284 122.077 120.570 0.372 0.000 2.608 250 I HA 0.395 4.555 4.170 -0.018 0.000 0.295 250 I C -0.461 175.806 176.117 0.251 0.000 1.049 250 I CA -0.714 60.809 61.300 0.373 0.000 1.063 250 I CB 2.603 40.885 38.000 0.469 0.000 1.248 250 I HN 0.590 nan 8.210 nan 0.000 0.424 251 T N 3.063 117.784 114.554 0.279 0.000 2.799 251 T HA 0.354 4.693 4.350 -0.018 0.000 0.286 251 T C 0.410 175.082 174.700 -0.047 0.000 0.973 251 T CA -0.564 61.617 62.100 0.136 0.000 1.035 251 T CB 1.203 70.177 68.868 0.178 0.000 0.932 251 T HN 0.787 nan 8.240 nan 0.000 0.469 252 T N 0.074 114.352 114.554 -0.460 0.000 2.814 252 T HA 0.193 4.533 4.350 -0.018 0.000 0.284 252 T C 1.638 175.779 174.700 -0.932 0.000 0.998 252 T CA -0.470 60.810 62.100 -1.367 0.000 0.935 252 T CB 0.120 68.309 68.868 -1.131 0.000 1.167 252 T HN 0.448 nan 8.240 nan 0.000 0.545 253 T N 0.359 114.150 114.554 -1.272 0.000 2.867 253 T HA -0.052 4.287 4.350 -0.018 0.000 0.268 253 T C 1.225 175.799 174.700 -0.211 0.000 1.057 253 T CA 1.097 62.905 62.100 -0.486 0.000 1.136 253 T CB -0.381 68.277 68.868 -0.350 0.000 0.874 253 T HN 0.635 nan 8.240 nan 0.000 0.466 254 D N 0.797 121.065 120.400 -0.219 0.000 2.363 254 D HA 0.151 4.781 4.640 -0.018 0.000 0.226 254 D C 1.784 178.024 176.300 -0.101 0.000 1.020 254 D CA 0.847 54.795 54.000 -0.086 0.000 0.892 254 D CB -0.003 40.803 40.800 0.010 0.000 0.900 254 D HN 0.572 nan 8.370 nan 0.000 0.531 255 G N 0.646 109.369 108.800 -0.128 0.000 2.175 255 G HA2 -0.310 3.640 3.960 -0.018 0.000 0.244 255 G HA3 -0.310 3.640 3.960 -0.018 0.000 0.244 255 G C 0.706 175.559 174.900 -0.079 0.000 0.982 255 G CA 0.235 45.288 45.100 -0.079 0.000 0.641 255 G HN 0.428 nan 8.290 nan 0.000 0.527 256 C N 1.631 120.860 119.300 -0.119 0.000 2.580 256 C HA 0.754 5.203 4.460 -0.018 0.000 0.371 256 C C 0.903 175.869 174.990 -0.041 0.000 1.308 256 C CA -1.430 57.536 59.018 -0.088 0.000 2.428 256 C CB 0.317 27.973 27.740 -0.141 0.000 2.529 256 C HN 0.335 nan 8.230 nan 0.000 0.657 257 I N 1.856 122.433 120.570 0.011 0.000 2.359 257 I HA 0.419 4.578 4.170 -0.018 0.000 0.294 257 I C -0.084 176.076 176.117 0.071 0.000 0.987 257 I CA -0.437 60.898 61.300 0.058 0.000 1.225 257 I CB 0.720 38.772 38.000 0.086 0.000 1.366 257 I HN 0.580 nan 8.210 nan 0.000 0.466 258 L N 6.730 127.991 121.223 0.063 0.000 2.305 258 L HA 0.492 4.822 4.340 -0.018 0.000 0.284 258 L C 0.153 176.971 176.870 -0.086 0.000 1.013 258 L CA -0.645 54.179 54.840 -0.028 0.000 0.819 258 L CB 1.395 43.396 42.059 -0.098 0.000 1.227 258 L HN 0.484 nan 8.230 nan 0.000 0.417 259 R N 3.237 123.707 120.500 -0.049 0.000 2.294 259 R HA 0.579 4.909 4.340 -0.018 0.000 0.319 259 R C -1.323 174.917 176.300 -0.100 0.000 0.984 259 R CA -0.460 55.705 56.100 0.107 0.000 0.861 259 R CB 1.361 31.912 30.300 0.417 0.000 1.104 259 R HN 0.273 nan 8.270 nan 0.000 0.451 260 F N 3.550 123.665 119.950 0.276 0.000 2.522 260 F HA 0.546 5.062 4.527 -0.018 0.000 0.324 260 F C -0.136 175.786 175.800 0.204 0.000 1.077 260 F CA -0.865 57.234 58.000 0.165 0.000 0.944 260 F CB 1.350 40.422 39.000 0.120 0.000 1.175 260 F HN 0.410 nan 8.300 nan 0.000 0.468 261 F N -0.159 119.873 119.950 0.137 0.000 2.654 261 F HA 0.706 5.221 4.527 -0.019 0.000 0.308 261 F C -1.562 174.256 175.800 0.030 0.000 1.108 261 F CA -1.079 56.950 58.000 0.049 0.000 0.957 261 F CB 1.846 40.891 39.000 0.075 0.000 1.309 261 F HN 0.504 nan 8.300 nan 0.000 0.446 262 E N 1.810 122.101 120.200 0.152 0.000 2.263 262 E HA 0.403 4.742 4.350 -0.018 0.000 0.268 262 E C -1.407 175.276 176.600 0.138 0.000 0.884 262 E CA -0.799 55.633 56.400 0.054 0.000 0.766 262 E CB 2.066 31.765 29.700 -0.003 0.000 1.196 262 E HN 0.869 nan 8.360 nan 0.000 0.416 263 S N 4.816 120.615 115.700 0.164 0.000 2.560 263 S HA 0.133 4.593 4.470 -0.018 0.000 0.284 263 S C 0.670 175.307 174.600 0.061 0.000 1.327 263 S CA -0.552 57.737 58.200 0.148 0.000 1.055 263 S CB 0.144 63.440 63.200 0.161 0.000 0.868 263 S HN 0.463 nan 8.310 nan 0.000 0.506 264 I N 0.000 120.590 120.570 0.034 0.000 2.984 264 I HA 0.000 4.159 4.170 -0.018 0.000 0.288 264 I CA 0.000 61.305 61.300 0.008 0.000 1.566 264 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494