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 1e8v_1_B DATA FIRST_RESID 124 DATA SEQUENCE GAPIHDPDFI GGIGKELIVD NASDVTSFYP SAFQEHLNFI PAPTTGSGcT DATA SEQUENCE RIPSFDMSAT HYcYTHNVIL SGcRDHSHSH QYLALGVLRT TATGRIFFST DATA SEQUENCE LRSISLDDTQ NRKScSVSAT PLGcDMLcSK VTETEEEDYN SAVPTLMAHG DATA SEQUENCE RLGFDGQYHE KDLDVTTLFE DWVANYPGVG GGSFIDGRVW FSVYGGLKPN DATA SEQUENCE SPSDTVQEGK YVIYKRYNDT cPDEQDYQIR MAKSSYKPGR FGGKRIQQAI DATA SEQUENCE LSIKVSTSLG EDPVLTVPPN TVTLMGAEGR ILTVGTSHFL YQRGSSYFSP DATA SEQUENCE ALLYPMTVSN KTATLHSPYT FNAFTRPGSI PcQASARcPN ScVTGVYTDP DATA SEQUENCE YPLIFYRNHT LRGVFGTMLD SEQARLNPAS AVFDSTSRSR ITRVSSSSTK DATA SEQUENCE AAYTTSTcFK VVKTNKTYcL SIAEISNTLF GEFRIVPLLV EILKND 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 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 124 G C 0.000 174.752 174.900 -0.247 0.000 0.946 124 G CA 0.000 45.012 45.100 -0.147 0.000 0.502 125 A N 0.697 123.305 122.820 -0.354 0.000 2.332 125 A HA 0.804 5.123 4.320 -0.001 0.000 0.258 125 A C -1.850 175.411 177.584 -0.538 0.000 1.087 125 A CA -0.870 50.755 52.037 -0.687 0.000 0.802 125 A CB 0.009 18.482 19.000 -0.879 0.000 1.042 125 A HN 0.198 nan 8.150 nan 0.000 0.489 126 P HA 0.437 nan 4.420 nan 0.000 0.271 126 P C -0.739 176.377 177.300 -0.307 0.000 1.216 126 P CA 0.138 63.015 63.100 -0.372 0.000 0.776 126 P CB 0.544 32.045 31.700 -0.333 0.000 0.881 127 I N 1.383 121.817 120.570 -0.227 0.000 2.722 127 I HA 0.229 4.398 4.170 -0.001 0.000 0.295 127 I C -0.180 175.834 176.117 -0.172 0.000 1.161 127 I CA -1.046 60.124 61.300 -0.216 0.000 1.032 127 I CB 1.530 39.458 38.000 -0.120 0.000 1.244 127 I HN 0.389 nan 8.210 nan 0.000 0.421 128 H N 4.165 123.203 119.070 -0.053 0.000 2.998 128 H HA 0.019 4.575 4.556 -0.001 0.000 0.353 128 H C -0.724 174.621 175.328 0.028 0.000 1.099 128 H CA 0.195 56.195 56.048 -0.081 0.000 1.393 128 H CB 0.383 30.064 29.762 -0.135 0.000 1.343 128 H HN 0.463 nan 8.280 nan 0.000 0.609 129 D N 2.786 123.315 120.400 0.216 0.000 2.478 129 D HA -0.028 4.612 4.640 -0.001 0.000 0.234 129 D C -1.195 175.230 176.300 0.208 0.000 1.154 129 D CA -1.228 52.881 54.000 0.181 0.000 0.874 129 D CB 0.265 41.165 40.800 0.166 0.000 1.198 129 D HN 0.308 nan 8.370 nan 0.000 0.455 130 P HA -0.167 nan 4.420 nan 0.000 0.217 130 P C 0.479 177.786 177.300 0.012 0.000 1.148 130 P CA 1.046 64.179 63.100 0.055 0.000 0.834 130 P CB 0.219 31.930 31.700 0.020 0.000 0.783 131 D N -2.322 118.029 120.400 -0.081 0.000 2.354 131 D HA -0.114 4.525 4.640 -0.001 0.000 0.216 131 D C 1.154 177.212 176.300 -0.403 0.000 0.970 131 D CA 1.012 54.840 54.000 -0.287 0.000 0.905 131 D CB -0.472 40.043 40.800 -0.475 0.000 0.903 131 D HN 0.303 nan 8.370 nan 0.000 0.508 132 F N 0.007 119.947 119.950 -0.016 0.000 2.717 132 F HA 0.147 4.673 4.527 -0.001 0.000 0.297 132 F C 0.856 176.656 175.800 0.001 0.000 1.113 132 F CA -0.569 57.416 58.000 -0.025 0.000 1.319 132 F CB 0.204 39.127 39.000 -0.129 0.000 1.097 132 F HN -0.219 nan 8.300 nan 0.000 0.595 133 I N 1.693 122.367 120.570 0.174 0.000 2.919 133 I HA 0.028 4.198 4.170 -0.001 0.000 0.299 133 I C 1.509 177.680 176.117 0.089 0.000 1.221 133 I CA 0.935 62.309 61.300 0.123 0.000 1.424 133 I CB -1.007 37.044 38.000 0.085 0.000 1.358 133 I HN 0.543 nan 8.210 nan 0.000 0.551 134 G N 5.059 113.914 108.800 0.091 0.000 2.194 134 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.236 134 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.236 134 G C 0.894 175.843 174.900 0.081 0.000 0.987 134 G CA 0.080 45.221 45.100 0.069 0.000 0.635 134 G HN 1.018 nan 8.290 nan 0.000 0.520 135 G N -0.492 108.380 108.800 0.119 0.000 3.277 135 G HA2 0.495 4.454 3.960 -0.001 0.000 0.243 135 G HA3 0.495 4.454 3.960 -0.001 0.000 0.243 135 G C 0.298 175.313 174.900 0.193 0.000 1.107 135 G CA 0.107 45.299 45.100 0.154 0.000 0.771 135 G HN 0.407 nan 8.290 nan 0.000 0.544 136 I N 1.026 121.683 120.570 0.144 0.000 2.339 136 I HA 0.455 4.625 4.170 -0.001 0.000 0.290 136 I C 1.244 177.453 176.117 0.155 0.000 0.994 136 I CA -0.414 60.964 61.300 0.129 0.000 1.191 136 I CB 0.525 38.537 38.000 0.019 0.000 1.343 136 I HN 0.238 nan 8.210 nan 0.000 0.458 137 G N 5.133 114.066 108.800 0.220 0.000 2.179 137 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.257 137 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.257 137 G C 0.349 175.340 174.900 0.151 0.000 1.010 137 G CA 0.141 45.382 45.100 0.234 0.000 0.736 137 G HN 0.487 nan 8.290 nan 0.000 0.513 138 K N 0.306 120.778 120.400 0.120 0.000 2.211 138 K HA 0.445 4.765 4.320 -0.001 0.000 0.237 138 K C 0.511 177.092 176.600 -0.032 0.000 1.002 138 K CA -0.832 55.459 56.287 0.007 0.000 0.885 138 K CB 0.784 33.285 32.500 0.001 0.000 1.136 138 K HN 0.439 nan 8.250 nan 0.000 0.448 139 E N 1.753 121.814 120.200 -0.232 0.000 2.328 139 E HA 0.004 4.353 4.350 -0.001 0.000 0.265 139 E C 0.796 177.349 176.600 -0.079 0.000 1.057 139 E CA 0.010 56.184 56.400 -0.377 0.000 0.916 139 E CB 0.275 29.470 29.700 -0.843 0.000 0.993 139 E HN 0.317 nan 8.360 nan 0.000 0.446 140 L N 3.199 124.460 121.223 0.064 0.000 2.072 140 L HA 0.005 4.345 4.340 -0.001 0.000 0.205 140 L C 0.894 177.758 176.870 -0.010 0.000 1.079 140 L CA 1.073 55.937 54.840 0.040 0.000 0.752 140 L CB 0.101 42.196 42.059 0.060 0.000 0.906 140 L HN 0.513 nan 8.230 nan 0.000 0.436 141 I N 0.013 120.580 120.570 -0.006 0.000 2.468 141 I HA 0.224 4.394 4.170 -0.001 0.000 0.284 141 I C -1.127 174.990 176.117 -0.000 0.000 1.038 141 I CA -0.497 60.753 61.300 -0.082 0.000 1.083 141 I CB 2.120 39.914 38.000 -0.342 0.000 1.223 141 I HN -0.327 nan 8.210 nan 0.000 0.443 142 V N 5.347 125.279 119.914 0.031 0.000 2.370 142 V HA 0.530 4.649 4.120 -0.001 0.000 0.279 142 V C -0.374 175.763 176.094 0.072 0.000 1.029 142 V CA -0.256 62.091 62.300 0.079 0.000 0.870 142 V CB 1.510 33.382 31.823 0.082 0.000 0.984 142 V HN 0.733 nan 8.190 nan 0.000 0.451 143 D N 3.498 123.946 120.400 0.080 0.000 2.812 143 D HA 0.224 4.863 4.640 -0.001 0.000 0.210 143 D C -0.368 175.992 176.300 0.101 0.000 1.260 143 D CA -0.378 53.683 54.000 0.101 0.000 0.817 143 D CB 2.018 42.904 40.800 0.144 0.000 1.694 143 D HN 0.358 nan 8.370 nan 0.000 0.530 144 N N 1.389 120.173 118.700 0.141 0.000 2.348 144 N HA 0.195 4.935 4.740 -0.001 0.000 0.183 144 N C 1.348 176.955 175.510 0.162 0.000 1.094 144 N CA 0.717 53.892 53.050 0.210 0.000 0.885 144 N CB 0.512 39.146 38.487 0.244 0.000 1.065 144 N HN 0.406 nan 8.380 nan 0.000 0.472 145 A N 0.612 123.503 122.820 0.119 0.000 1.826 145 A HA 0.123 4.443 4.320 -0.001 0.000 0.214 145 A C 1.154 178.789 177.584 0.085 0.000 1.212 145 A CA 0.609 52.701 52.037 0.092 0.000 0.605 145 A CB -0.861 18.182 19.000 0.071 0.000 0.861 145 A HN 0.191 nan 8.150 nan 0.000 0.447 146 S N 1.443 117.200 115.700 0.095 0.000 2.558 146 S HA 0.129 4.599 4.470 -0.001 0.000 0.287 146 S C -0.411 174.249 174.600 0.101 0.000 1.321 146 S CA -0.228 58.025 58.200 0.087 0.000 1.048 146 S CB 0.083 63.353 63.200 0.118 0.000 0.844 146 S HN 0.452 nan 8.310 nan 0.000 0.512 147 D N 1.477 121.913 120.400 0.060 0.000 2.350 147 D HA 0.111 4.751 4.640 -0.001 0.000 0.249 147 D C 1.370 177.745 176.300 0.125 0.000 1.119 147 D CA -0.260 53.777 54.000 0.061 0.000 0.886 147 D CB 1.088 41.901 40.800 0.022 0.000 1.195 147 D HN 0.187 nan 8.370 nan 0.000 0.437 148 V N 2.374 122.356 119.914 0.113 0.000 2.332 148 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 148 V C 2.368 178.582 176.094 0.199 0.000 1.055 148 V CA 2.390 64.786 62.300 0.160 0.000 1.038 148 V CB -0.915 30.941 31.823 0.055 0.000 0.651 148 V HN 0.747 nan 8.190 nan 0.000 0.450 149 T N -1.455 113.153 114.554 0.089 0.000 3.163 149 T HA -0.059 4.291 4.350 -0.001 0.000 0.260 149 T C 1.657 176.376 174.700 0.032 0.000 1.156 149 T CA 0.957 63.081 62.100 0.040 0.000 1.072 149 T CB -0.367 68.487 68.868 -0.024 0.000 0.937 149 T HN 0.634 nan 8.240 nan 0.000 0.528 150 S N -0.115 115.600 115.700 0.024 0.000 2.496 150 S HA 0.231 4.700 4.470 -0.001 0.000 0.224 150 S C 0.148 174.691 174.600 -0.096 0.000 0.996 150 S CA -0.637 57.505 58.200 -0.098 0.000 0.927 150 S CB -0.666 62.416 63.200 -0.197 0.000 0.774 150 S HN 0.448 nan 8.310 nan 0.000 0.524 151 F N 3.199 123.193 119.950 0.073 0.000 2.411 151 F HA 0.549 5.075 4.527 -0.001 0.000 0.350 151 F C -0.026 175.847 175.800 0.121 0.000 1.114 151 F CA -1.173 56.870 58.000 0.072 0.000 1.135 151 F CB 0.657 39.657 39.000 -0.001 0.000 1.120 151 F HN 0.262 nan 8.300 nan 0.000 0.495 152 Y N 3.001 123.342 120.300 0.069 0.000 2.581 152 Y HA 0.732 5.281 4.550 -0.001 0.000 0.345 152 Y C -3.324 172.573 175.900 -0.004 0.000 1.036 152 Y CA -4.084 54.017 58.100 0.001 0.000 1.042 152 Y CB 0.840 39.264 38.460 -0.061 0.000 1.289 152 Y HN 0.238 nan 8.280 nan 0.000 0.471 153 P HA 0.180 nan 4.420 nan 0.000 0.278 153 P C -0.299 176.869 177.300 -0.219 0.000 1.238 153 P CA -0.149 62.866 63.100 -0.143 0.000 0.794 153 P CB 1.894 33.634 31.700 0.067 0.000 0.955 154 S N 1.844 117.391 115.700 -0.255 0.000 2.625 154 S HA 0.545 5.014 4.470 -0.001 0.000 0.262 154 S C 0.507 175.013 174.600 -0.156 0.000 1.223 154 S CA -0.663 57.424 58.200 -0.189 0.000 0.993 154 S CB -0.226 62.873 63.200 -0.167 0.000 1.051 154 S HN 0.664 nan 8.310 nan 0.000 0.562 155 A N -0.059 122.698 122.820 -0.105 0.000 2.386 155 A HA 0.533 4.852 4.320 -0.001 0.000 0.248 155 A C -0.212 177.333 177.584 -0.066 0.000 1.082 155 A CA -0.590 51.369 52.037 -0.130 0.000 0.789 155 A CB -0.702 18.276 19.000 -0.036 0.000 1.025 155 A HN 0.577 nan 8.150 nan 0.000 0.490 156 F N 1.206 121.179 119.950 0.038 0.000 2.612 156 F HA 0.060 4.587 4.527 -0.001 0.000 0.389 156 F C 1.251 177.077 175.800 0.044 0.000 1.055 156 F CA 0.809 58.834 58.000 0.041 0.000 1.232 156 F CB 0.217 39.249 39.000 0.052 0.000 1.044 156 F HN 0.449 nan 8.300 nan 0.000 0.560 157 Q N 1.940 121.892 119.800 0.255 0.000 2.259 157 Q HA 0.175 4.514 4.340 -0.001 0.000 0.249 157 Q C -0.312 175.797 176.000 0.181 0.000 0.914 157 Q CA -0.700 55.202 55.803 0.165 0.000 0.904 157 Q CB 1.445 30.256 28.738 0.122 0.000 1.213 157 Q HN 0.472 nan 8.270 nan 0.000 0.428 158 E N 2.426 122.730 120.200 0.174 0.000 2.152 158 E HA 0.201 4.551 4.350 -0.001 0.000 0.285 158 E C -1.074 175.685 176.600 0.265 0.000 1.043 158 E CA 0.035 56.553 56.400 0.197 0.000 0.839 158 E CB 0.193 29.967 29.700 0.124 0.000 1.069 158 E HN 0.627 nan 8.360 nan 0.000 0.399 159 H N 1.579 120.698 119.070 0.081 0.000 2.977 159 H HA 0.417 4.972 4.556 -0.001 0.000 0.350 159 H C -0.719 174.680 175.328 0.118 0.000 1.238 159 H CA -1.355 54.764 56.048 0.118 0.000 1.124 159 H CB 0.527 30.393 29.762 0.173 0.000 1.866 159 H HN 0.416 nan 8.280 nan 0.000 0.550 160 L N 2.195 123.437 121.223 0.032 0.000 2.700 160 L HA -0.027 4.312 4.340 -0.001 0.000 0.272 160 L C 0.005 176.770 176.870 -0.175 0.000 1.176 160 L CA 0.097 54.919 54.840 -0.030 0.000 0.961 160 L CB -0.138 41.995 42.059 0.122 0.000 1.249 160 L HN 0.621 nan 8.230 nan 0.000 0.487 161 N N 5.142 123.713 118.700 -0.215 0.000 2.399 161 N HA -0.046 4.694 4.740 -0.001 0.000 0.259 161 N C 0.394 175.811 175.510 -0.154 0.000 1.160 161 N CA -0.118 52.752 53.050 -0.298 0.000 0.946 161 N CB 0.478 38.808 38.487 -0.261 0.000 1.156 161 N HN 0.552 nan 8.380 nan 0.000 0.489 162 F N 2.803 122.630 119.950 -0.205 0.000 2.765 162 F HA 0.463 4.990 4.527 -0.001 0.000 0.302 162 F C 0.218 175.950 175.800 -0.114 0.000 1.111 162 F CA -0.568 57.382 58.000 -0.084 0.000 1.359 162 F CB -0.042 38.956 39.000 -0.002 0.000 1.097 162 F HN 0.151 nan 8.300 nan 0.000 0.577 163 I N 3.341 123.499 120.570 -0.687 0.000 2.307 163 I HA 0.320 4.490 4.170 -0.001 0.000 0.289 163 I C -2.267 173.689 176.117 -0.267 0.000 1.021 163 I CA -2.150 58.834 61.300 -0.527 0.000 1.224 163 I CB 0.829 38.360 38.000 -0.781 0.000 1.376 163 I HN -0.194 nan 8.210 nan 0.000 0.470 164 P HA 0.044 nan 4.420 nan 0.000 0.262 164 P C -0.482 176.751 177.300 -0.111 0.000 1.182 164 P CA 0.071 63.042 63.100 -0.215 0.000 0.761 164 P CB 0.664 32.108 31.700 -0.427 0.000 0.795 165 A N 5.255 127.991 122.820 -0.139 0.000 2.269 165 A HA 0.677 4.996 4.320 -0.001 0.000 0.319 165 A C -2.268 175.251 177.584 -0.109 0.000 1.110 165 A CA -1.628 50.333 52.037 -0.127 0.000 0.847 165 A CB -0.564 18.348 19.000 -0.146 0.000 1.161 165 A HN 0.377 nan 8.150 nan 0.000 0.497 166 P HA 0.191 nan 4.420 nan 0.000 0.269 166 P C 0.628 177.889 177.300 -0.065 0.000 1.215 166 P CA 0.312 63.402 63.100 -0.017 0.000 0.780 166 P CB 0.610 32.343 31.700 0.054 0.000 0.898 167 T N -3.772 110.775 114.554 -0.011 0.000 3.044 167 T HA 0.199 4.548 4.350 -0.001 0.000 0.260 167 T C 0.467 175.279 174.700 0.187 0.000 1.019 167 T CA 0.054 62.124 62.100 -0.050 0.000 0.921 167 T CB -0.493 68.346 68.868 -0.048 0.000 1.053 167 T HN 0.535 nan 8.240 nan 0.000 0.533 168 T N -2.827 111.882 114.554 0.259 0.000 2.901 168 T HA 0.653 5.003 4.350 -0.001 0.000 0.293 168 T C 1.451 176.274 174.700 0.206 0.000 1.084 168 T CA -0.150 62.097 62.100 0.245 0.000 1.008 168 T CB 1.311 70.251 68.868 0.121 0.000 1.170 168 T HN -0.025 nan 8.240 nan 0.000 0.509 169 G N 0.129 108.962 108.800 0.056 0.000 2.498 169 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.219 169 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.219 169 G C 1.166 176.058 174.900 -0.013 0.000 1.119 169 G CA 0.942 46.011 45.100 -0.050 0.000 0.766 169 G HN 1.241 nan 8.290 nan 0.000 0.552 170 S N -1.240 114.473 115.700 0.023 0.000 2.787 170 S HA 0.418 4.887 4.470 -0.001 0.000 0.255 170 S C 1.133 175.752 174.600 0.032 0.000 1.051 170 S CA 0.358 58.569 58.200 0.017 0.000 1.124 170 S CB 0.389 63.595 63.200 0.011 0.000 1.104 170 S HN 0.444 nan 8.310 nan 0.000 0.623 171 G N 1.308 110.139 108.800 0.052 0.000 2.340 171 G HA2 0.354 4.313 3.960 -0.001 0.000 0.245 171 G HA3 0.354 4.313 3.960 -0.001 0.000 0.245 171 G C -0.168 174.748 174.900 0.027 0.000 1.294 171 G CA -0.097 45.031 45.100 0.046 0.000 0.896 171 G HN 0.603 nan 8.290 nan 0.000 0.522 172 c N 4.215 122.818 118.600 0.005 0.000 2.264 172 c HA 0.712 5.281 4.570 -0.001 0.000 0.322 172 c C 0.709 174.758 174.090 -0.069 0.000 1.210 172 c CA -0.560 55.769 56.329 -0.000 0.000 1.539 172 c CB -0.716 41.802 42.510 0.012 0.000 2.167 172 c HN 0.874 nan 8.230 nan 0.000 0.463 173 T N 4.549 119.041 114.554 -0.103 0.000 2.743 173 T HA 0.686 5.036 4.350 -0.001 0.000 0.292 173 T C -0.286 174.236 174.700 -0.297 0.000 0.972 173 T CA -0.498 61.436 62.100 -0.278 0.000 0.967 173 T CB 0.700 69.288 68.868 -0.465 0.000 0.926 173 T HN 0.881 nan 8.240 nan 0.000 0.459 174 R N 1.972 122.295 120.500 -0.295 0.000 2.810 174 R HA 0.541 4.880 4.340 -0.001 0.000 0.266 174 R C -0.808 175.337 176.300 -0.259 0.000 1.061 174 R CA -1.286 54.611 56.100 -0.339 0.000 0.943 174 R CB 1.081 31.141 30.300 -0.400 0.000 1.237 174 R HN 0.514 nan 8.270 nan 0.000 0.459 175 I N 0.120 120.490 120.570 -0.332 0.000 6.963 175 I HA -0.130 4.040 4.170 -0.001 0.000 0.126 175 I C -2.386 173.697 176.117 -0.056 0.000 1.830 175 I CA -0.240 60.932 61.300 -0.213 0.000 2.046 175 I CB -2.208 35.697 38.000 -0.158 0.000 3.568 175 I HN 0.506 nan 8.210 nan 0.000 0.172 176 P HA 0.347 nan 4.420 nan 0.000 0.280 176 P C -0.165 177.194 177.300 0.097 0.000 1.244 176 P CA -0.045 63.129 63.100 0.123 0.000 0.784 176 P CB 2.149 34.018 31.700 0.281 0.000 0.913 177 S N 3.123 118.855 115.700 0.055 0.000 2.557 177 S HA 0.730 5.200 4.470 -0.001 0.000 0.291 177 S C -1.682 173.097 174.600 0.297 0.000 1.116 177 S CA -0.551 57.729 58.200 0.133 0.000 0.992 177 S CB 0.277 63.516 63.200 0.065 0.000 1.028 177 S HN 0.382 nan 8.310 nan 0.000 0.484 178 F N 3.255 123.343 119.950 0.229 0.000 2.608 178 F HA 0.684 5.210 4.527 -0.001 0.000 0.309 178 F C -1.362 174.591 175.800 0.256 0.000 1.103 178 F CA -0.450 57.730 58.000 0.300 0.000 0.954 178 F CB 1.946 41.160 39.000 0.356 0.000 1.267 178 F HN 0.628 nan 8.300 nan 0.000 0.444 179 D N 5.158 125.219 120.400 -0.565 0.000 2.803 179 D HA 0.444 5.084 4.640 -0.001 0.000 0.218 179 D C -1.783 174.217 176.300 -0.501 0.000 1.245 179 D CA -0.383 53.453 54.000 -0.272 0.000 0.821 179 D CB 1.995 42.784 40.800 -0.018 0.000 1.626 179 D HN 0.741 nan 8.370 nan 0.000 0.487 180 M N 3.169 122.676 119.600 -0.155 0.000 2.204 180 M HA 0.469 4.948 4.480 -0.001 0.000 0.293 180 M C -0.939 175.387 176.300 0.044 0.000 0.994 180 M CA -0.346 54.930 55.300 -0.039 0.000 0.925 180 M CB 1.499 34.185 32.600 0.143 0.000 1.577 180 M HN 0.520 nan 8.290 nan 0.000 0.439 181 S N 3.513 119.185 115.700 -0.046 0.000 2.694 181 S HA 0.667 5.136 4.470 -0.001 0.000 0.278 181 S C 0.997 175.658 174.600 0.102 0.000 1.152 181 S CA -0.126 58.063 58.200 -0.018 0.000 1.010 181 S CB 1.187 64.269 63.200 -0.197 0.000 1.104 181 S HN 0.852 nan 8.310 nan 0.000 0.547 182 A N -0.006 122.873 122.820 0.099 0.000 2.209 182 A HA 0.137 4.456 4.320 -0.001 0.000 0.212 182 A C 1.926 179.632 177.584 0.203 0.000 1.158 182 A CA 1.454 53.588 52.037 0.161 0.000 0.742 182 A CB -1.326 17.745 19.000 0.118 0.000 0.790 182 A HN 1.057 nan 8.150 nan 0.000 0.472 183 T N -3.765 110.802 114.554 0.022 0.000 3.058 183 T HA 0.242 4.592 4.350 -0.001 0.000 0.247 183 T C 0.600 174.913 174.700 -0.645 0.000 0.987 183 T CA 0.588 62.576 62.100 -0.187 0.000 1.062 183 T CB -0.085 68.786 68.868 0.005 0.000 1.048 183 T HN 0.692 nan 8.240 nan 0.000 0.468 184 H N -0.222 118.633 119.070 -0.358 0.000 2.966 184 H HA 0.566 5.121 4.556 -0.001 0.000 0.330 184 H C -1.678 173.657 175.328 0.012 0.000 1.292 184 H CA -1.360 54.498 56.048 -0.317 0.000 1.127 184 H CB 0.792 30.437 29.762 -0.194 0.000 1.863 184 H HN 0.390 nan 8.280 nan 0.000 0.543 185 Y N -0.731 119.618 120.300 0.081 0.000 2.549 185 Y HA 0.717 5.267 4.550 -0.001 0.000 0.339 185 Y C -1.184 174.685 175.900 -0.050 0.000 1.053 185 Y CA -1.321 56.736 58.100 -0.071 0.000 1.105 185 Y CB 1.330 39.809 38.460 0.031 0.000 1.258 185 Y HN 0.714 nan 8.280 nan 0.000 0.478 186 c N 2.657 121.256 118.600 -0.002 0.000 2.547 186 c HA 0.648 5.218 4.570 -0.001 0.000 0.313 186 c C -1.324 172.852 174.090 0.144 0.000 1.191 186 c CA -0.806 55.558 56.329 0.059 0.000 1.474 186 c CB 0.491 43.004 42.510 0.005 0.000 2.081 186 c HN 0.871 nan 8.230 nan 0.000 0.476 187 Y N 1.028 121.452 120.300 0.207 0.000 2.553 187 Y HA 0.790 5.340 4.550 -0.001 0.000 0.347 187 Y C -0.267 175.732 175.900 0.165 0.000 1.019 187 Y CA -0.163 58.145 58.100 0.346 0.000 1.032 187 Y CB 2.138 40.995 38.460 0.663 0.000 1.284 187 Y HN 0.703 nan 8.280 nan 0.000 0.466 188 T N 4.987 118.925 114.554 -1.026 0.000 2.957 188 T HA 0.468 4.818 4.350 -0.001 0.000 0.336 188 T C -2.164 172.124 174.700 -0.686 0.000 1.462 188 T CA -0.549 61.107 62.100 -0.740 0.000 1.073 188 T CB 0.667 69.340 68.868 -0.324 0.000 1.319 188 T HN 0.988 nan 8.240 nan 0.000 0.485 189 H N 2.146 121.027 119.070 -0.316 0.000 3.037 189 H HA 0.510 5.065 4.556 -0.001 0.000 0.355 189 H C -1.219 174.037 175.328 -0.120 0.000 1.263 189 H CA -1.003 54.944 56.048 -0.168 0.000 1.129 189 H CB 1.428 31.169 29.762 -0.035 0.000 1.861 189 H HN 0.542 nan 8.280 nan 0.000 0.546 190 N N 1.339 120.084 118.700 0.075 0.000 2.524 190 N HA 0.284 5.023 4.740 -0.001 0.000 0.283 190 N C -1.105 174.354 175.510 -0.085 0.000 1.142 190 N CA -0.275 52.743 53.050 -0.053 0.000 0.984 190 N CB 1.647 40.065 38.487 -0.117 0.000 1.155 190 N HN 0.355 nan 8.380 nan 0.000 0.467 191 V N 4.130 123.885 119.914 -0.264 0.000 2.638 191 V HA 0.528 4.648 4.120 -0.001 0.000 0.306 191 V C -0.250 175.643 176.094 -0.336 0.000 1.052 191 V CA -0.682 61.399 62.300 -0.366 0.000 0.885 191 V CB 1.685 33.082 31.823 -0.709 0.000 0.999 191 V HN 0.529 nan 8.190 nan 0.000 0.424 192 I N 4.440 124.913 120.570 -0.161 0.000 2.466 192 I HA 0.348 4.517 4.170 -0.001 0.000 0.289 192 I C 0.847 176.965 176.117 0.001 0.000 1.026 192 I CA -0.530 60.726 61.300 -0.073 0.000 1.078 192 I CB 2.277 40.234 38.000 -0.071 0.000 1.249 192 I HN 0.526 nan 8.210 nan 0.000 0.429 193 L N 3.363 124.623 121.223 0.061 0.000 2.017 193 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 193 L C 2.407 179.310 176.870 0.054 0.000 1.073 193 L CA 1.818 56.706 54.840 0.080 0.000 0.745 193 L CB -0.569 41.553 42.059 0.104 0.000 0.894 193 L HN 0.820 nan 8.230 nan 0.000 0.432 194 S N -1.355 114.373 115.700 0.046 0.000 2.425 194 S HA 0.306 4.775 4.470 -0.001 0.000 0.225 194 S C 0.875 175.491 174.600 0.028 0.000 1.024 194 S CA 0.246 58.468 58.200 0.037 0.000 0.951 194 S CB 0.285 63.509 63.200 0.039 0.000 0.796 194 S HN 0.474 nan 8.310 nan 0.000 0.498 195 G N -1.104 107.710 108.800 0.024 0.000 2.325 195 G HA2 0.307 4.267 3.960 -0.001 0.000 0.297 195 G HA3 0.307 4.267 3.960 -0.001 0.000 0.297 195 G C 0.029 174.942 174.900 0.023 0.000 1.448 195 G CA -0.277 44.837 45.100 0.023 0.000 0.838 195 G HN 0.126 nan 8.290 nan 0.000 0.579 196 c N 0.025 118.648 118.600 0.038 0.000 2.437 196 c HA -0.004 4.565 4.570 -0.001 0.000 0.283 196 c C 2.757 176.869 174.090 0.036 0.000 1.424 196 c CA 1.156 57.509 56.329 0.041 0.000 1.782 196 c CB -1.106 41.467 42.510 0.106 0.000 1.833 196 c HN 0.763 nan 8.230 nan 0.000 0.532 197 R N 1.301 121.830 120.500 0.048 0.000 2.093 197 R HA 0.074 4.414 4.340 -0.001 0.000 0.224 197 R C 0.706 177.053 176.300 0.078 0.000 1.101 197 R CA 0.506 56.645 56.100 0.064 0.000 0.979 197 R CB -1.140 29.195 30.300 0.057 0.000 0.877 197 R HN 0.376 nan 8.270 nan 0.000 0.441 198 D N 1.315 121.749 120.400 0.057 0.000 2.487 198 D HA -0.119 4.521 4.640 -0.001 0.000 0.243 198 D C -0.069 176.269 176.300 0.064 0.000 1.154 198 D CA 0.557 54.598 54.000 0.068 0.000 0.876 198 D CB 0.358 41.187 40.800 0.048 0.000 1.161 198 D HN 0.286 nan 8.370 nan 0.000 0.478 199 H N 2.090 121.185 119.070 0.043 0.000 2.755 199 H HA 0.035 4.590 4.556 -0.001 0.000 0.273 199 H C 1.652 177.017 175.328 0.061 0.000 1.055 199 H CA 0.497 56.572 56.048 0.046 0.000 1.191 199 H CB 0.701 30.492 29.762 0.049 0.000 1.536 199 H HN 0.448 nan 8.280 nan 0.000 0.529 200 S N -0.532 115.269 115.700 0.167 0.000 2.348 200 S HA -0.119 4.351 4.470 -0.001 0.000 0.221 200 S C 0.815 175.535 174.600 0.200 0.000 1.033 200 S CA 0.974 59.274 58.200 0.166 0.000 1.010 200 S CB 0.055 63.332 63.200 0.128 0.000 0.891 200 S HN 0.585 nan 8.310 nan 0.000 0.442 201 H N -0.230 118.859 119.070 0.031 0.000 3.042 201 H HA 0.599 5.154 4.556 -0.001 0.000 0.346 201 H C -1.018 174.319 175.328 0.015 0.000 1.294 201 H CA -0.094 55.968 56.048 0.023 0.000 1.141 201 H CB 1.701 31.485 29.762 0.037 0.000 1.872 201 H HN 0.440 nan 8.280 nan 0.000 0.541 202 S N 1.513 116.750 115.700 -0.772 0.000 2.636 202 S HA 0.527 4.996 4.470 -0.001 0.000 0.268 202 S C -1.478 172.844 174.600 -0.464 0.000 1.159 202 S CA -0.760 57.164 58.200 -0.461 0.000 0.815 202 S CB 1.720 64.748 63.200 -0.287 0.000 1.130 202 S HN 1.062 nan 8.310 nan 0.000 0.471 203 H N -1.008 117.894 119.070 -0.280 0.000 2.908 203 H HA 0.838 5.393 4.556 -0.001 0.000 0.350 203 H C -1.121 174.143 175.328 -0.106 0.000 1.217 203 H CA -1.117 54.824 56.048 -0.179 0.000 1.168 203 H CB 0.984 30.689 29.762 -0.094 0.000 1.891 203 H HN 0.530 nan 8.280 nan 0.000 0.566 204 Q N 0.650 120.439 119.800 -0.017 0.000 2.342 204 Q HA 0.196 4.536 4.340 -0.001 0.000 0.267 204 Q C -1.542 174.436 176.000 -0.037 0.000 1.038 204 Q CA -0.901 54.848 55.803 -0.089 0.000 0.832 204 Q CB 2.924 31.567 28.738 -0.159 0.000 1.323 204 Q HN 0.729 nan 8.270 nan 0.000 0.448 205 Y N 2.067 122.245 120.300 -0.204 0.000 2.323 205 Y HA 0.553 5.102 4.550 -0.001 0.000 0.331 205 Y C -1.383 174.371 175.900 -0.244 0.000 1.092 205 Y CA -0.650 57.311 58.100 -0.233 0.000 1.150 205 Y CB 0.751 38.924 38.460 -0.478 0.000 1.200 205 Y HN 0.563 nan 8.280 nan 0.000 0.472 206 L N 5.633 126.233 121.223 -1.037 0.000 2.410 206 L HA 0.855 5.195 4.340 -0.001 0.000 0.270 206 L C -1.268 175.150 176.870 -0.753 0.000 0.983 206 L CA -0.941 53.474 54.840 -0.709 0.000 0.822 206 L CB 1.830 43.647 42.059 -0.403 0.000 1.285 206 L HN 0.850 nan 8.230 nan 0.000 0.409 207 A N 4.663 127.276 122.820 -0.345 0.000 2.422 207 A HA 0.770 5.089 4.320 -0.001 0.000 0.302 207 A C -1.852 175.741 177.584 0.016 0.000 1.041 207 A CA -0.447 51.552 52.037 -0.064 0.000 0.708 207 A CB 1.986 21.163 19.000 0.294 0.000 1.257 207 A HN 0.668 nan 8.150 nan 0.000 0.414 208 L N 2.251 123.430 121.223 -0.072 0.000 2.385 208 L HA 0.886 5.225 4.340 -0.001 0.000 0.273 208 L C 0.039 176.690 176.870 -0.364 0.000 0.990 208 L CA 0.068 54.793 54.840 -0.192 0.000 0.821 208 L CB 1.975 43.940 42.059 -0.156 0.000 1.279 208 L HN 1.080 nan 8.230 nan 0.000 0.412 209 G N 2.996 111.277 108.800 -0.864 0.000 2.619 209 G HA2 0.618 4.577 3.960 -0.001 0.000 0.305 209 G HA3 0.618 4.577 3.960 -0.001 0.000 0.305 209 G C -1.718 172.672 174.900 -0.849 0.000 1.330 209 G CA -0.002 44.554 45.100 -0.906 0.000 0.789 209 G HN 0.893 nan 8.290 nan 0.000 0.487 210 V N -2.156 117.591 119.914 -0.279 0.000 2.971 210 V HA 0.755 4.875 4.120 -0.001 0.000 0.309 210 V C -0.332 175.813 176.094 0.084 0.000 1.130 210 V CA -1.090 61.196 62.300 -0.023 0.000 0.964 210 V CB 1.513 33.229 31.823 -0.179 0.000 1.029 210 V HN 0.799 nan 8.190 nan 0.000 0.427 211 L N 4.128 125.346 121.223 -0.008 0.000 2.416 211 L HA 0.598 4.937 4.340 -0.001 0.000 0.272 211 L C 0.555 177.044 176.870 -0.634 0.000 1.161 211 L CA 0.072 54.422 54.840 -0.817 0.000 0.845 211 L CB 0.626 41.545 42.059 -1.899 0.000 1.119 211 L HN 0.788 nan 8.230 nan 0.000 0.464 212 R N 1.269 121.406 120.500 -0.605 0.000 2.855 212 R HA 0.682 5.022 4.340 -0.001 0.000 0.266 212 R C -1.104 174.979 176.300 -0.363 0.000 1.034 212 R CA -0.895 54.960 56.100 -0.407 0.000 0.944 212 R CB 1.985 31.767 30.300 -0.863 0.000 1.219 212 R HN 0.582 nan 8.270 nan 0.000 0.474 213 T N -1.968 112.501 114.554 -0.143 0.000 2.893 213 T HA 0.401 4.751 4.350 -0.001 0.000 0.291 213 T C 0.410 175.243 174.700 0.223 0.000 1.028 213 T CA -0.828 61.291 62.100 0.032 0.000 0.995 213 T CB 1.774 70.615 68.868 -0.044 0.000 1.051 213 T HN 0.655 nan 8.240 nan 0.000 0.470 214 T N -0.191 114.563 114.554 0.333 0.000 2.732 214 T HA 0.540 4.890 4.350 -0.001 0.000 0.287 214 T C 1.872 176.658 174.700 0.144 0.000 0.993 214 T CA -0.321 61.951 62.100 0.286 0.000 0.966 214 T CB 0.096 69.086 68.868 0.203 0.000 1.047 214 T HN 0.906 nan 8.240 nan 0.000 0.527 215 A N 0.608 123.490 122.820 0.104 0.000 1.933 215 A HA 0.001 4.321 4.320 -0.001 0.000 0.218 215 A C 2.380 179.994 177.584 0.051 0.000 1.175 215 A CA 1.762 53.837 52.037 0.064 0.000 0.628 215 A CB -1.613 17.416 19.000 0.049 0.000 0.814 215 A HN 1.051 nan 8.150 nan 0.000 0.444 216 T N -3.771 110.818 114.554 0.059 0.000 3.194 216 T HA 0.380 4.729 4.350 -0.001 0.000 0.251 216 T C 1.324 176.056 174.700 0.053 0.000 1.132 216 T CA 0.982 63.112 62.100 0.049 0.000 1.028 216 T CB -0.280 68.618 68.868 0.050 0.000 0.976 216 T HN 1.668 nan 8.240 nan 0.000 0.535 217 G N 1.706 110.539 108.800 0.055 0.000 2.148 217 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.254 217 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.254 217 G C 0.136 175.075 174.900 0.065 0.000 0.981 217 G CA -0.180 44.944 45.100 0.039 0.000 0.670 217 G HN 0.656 nan 8.290 nan 0.000 0.528 218 R N 0.056 120.619 120.500 0.106 0.000 2.438 218 R HA 0.509 4.848 4.340 -0.001 0.000 0.287 218 R C 1.108 177.514 176.300 0.177 0.000 1.077 218 R CA -0.109 56.065 56.100 0.123 0.000 1.034 218 R CB 0.711 31.094 30.300 0.138 0.000 0.993 218 R HN 0.603 nan 8.270 nan 0.000 0.459 219 I N 0.514 121.141 120.570 0.096 0.000 2.764 219 I HA 0.504 4.674 4.170 -0.001 0.000 0.294 219 I C -0.532 175.752 176.117 0.277 0.000 1.045 219 I CA -0.268 61.104 61.300 0.119 0.000 1.340 219 I CB 0.658 38.642 38.000 -0.026 0.000 1.436 219 I HN 0.527 nan 8.210 nan 0.000 0.567 220 F N 2.497 122.453 119.950 0.011 0.000 2.623 220 F HA 0.565 5.092 4.527 -0.001 0.000 0.323 220 F C -1.830 173.934 175.800 -0.059 0.000 1.158 220 F CA -1.223 56.817 58.000 0.067 0.000 1.030 220 F CB 0.208 39.273 39.000 0.109 0.000 1.280 220 F HN 0.350 nan 8.300 nan 0.000 0.474 221 F N 2.412 122.410 119.950 0.080 0.000 2.494 221 F HA 0.334 4.861 4.527 -0.001 0.000 0.369 221 F C 0.972 176.881 175.800 0.182 0.000 1.098 221 F CA 0.082 57.988 58.000 -0.156 0.000 1.154 221 F CB 1.074 39.560 39.000 -0.858 0.000 1.103 221 F HN 0.667 nan 8.300 nan 0.000 0.549 222 S N 3.255 119.169 115.700 0.357 0.000 2.434 222 S HA 0.227 4.696 4.470 -0.001 0.000 0.318 222 S C 0.145 174.911 174.600 0.277 0.000 1.062 222 S CA -0.793 57.626 58.200 0.365 0.000 1.116 222 S CB -0.139 63.220 63.200 0.266 0.000 0.977 222 S HN 0.723 nan 8.310 nan 0.000 0.480 223 T N 3.737 118.474 114.554 0.306 0.000 2.907 223 T HA 0.386 4.735 4.350 -0.001 0.000 0.298 223 T C 1.117 175.870 174.700 0.089 0.000 1.017 223 T CA -0.521 61.684 62.100 0.176 0.000 1.118 223 T CB 0.626 69.666 68.868 0.288 0.000 0.948 223 T HN 0.581 nan 8.240 nan 0.000 0.531 224 L N 1.338 122.561 121.223 0.001 0.000 2.467 224 L HA 0.393 4.733 4.340 -0.001 0.000 0.213 224 L C 1.140 178.016 176.870 0.010 0.000 1.053 224 L CA -0.033 54.809 54.840 0.002 0.000 0.847 224 L CB 0.103 42.139 42.059 -0.038 0.000 1.075 224 L HN 0.428 nan 8.230 nan 0.000 0.479 225 R N 0.473 120.969 120.500 -0.007 0.000 2.388 225 R HA 0.415 4.755 4.340 -0.001 0.000 0.314 225 R C -1.004 175.291 176.300 -0.008 0.000 0.959 225 R CA -0.101 55.992 56.100 -0.012 0.000 0.851 225 R CB 1.675 31.949 30.300 -0.044 0.000 1.168 225 R HN -0.176 nan 8.270 nan 0.000 0.472 226 S N 4.673 120.392 115.700 0.032 0.000 2.530 226 S HA 0.719 5.188 4.470 -0.001 0.000 0.322 226 S C -0.163 174.461 174.600 0.039 0.000 1.085 226 S CA -0.696 57.552 58.200 0.080 0.000 1.096 226 S CB 0.152 63.486 63.200 0.223 0.000 0.988 226 S HN 0.568 nan 8.310 nan 0.000 0.466 227 I N 1.035 121.547 120.570 -0.098 0.000 2.994 227 I HA 0.706 4.875 4.170 -0.001 0.000 0.306 227 I C -0.833 175.259 176.117 -0.042 0.000 1.195 227 I CA -0.778 60.489 61.300 -0.055 0.000 1.001 227 I CB 2.271 40.207 38.000 -0.106 0.000 1.244 227 I HN 0.348 nan 8.210 nan 0.000 0.437 228 S N 4.001 119.718 115.700 0.030 0.000 2.433 228 S HA 0.552 5.022 4.470 -0.001 0.000 0.310 228 S C -0.668 173.909 174.600 -0.037 0.000 1.097 228 S CA -0.441 57.805 58.200 0.077 0.000 1.103 228 S CB 1.173 64.428 63.200 0.092 0.000 0.992 228 S HN 0.519 nan 8.310 nan 0.000 0.469 229 L N 4.406 125.585 121.223 -0.074 0.000 2.259 229 L HA 0.613 4.953 4.340 -0.001 0.000 0.288 229 L C -0.981 175.848 176.870 -0.069 0.000 1.051 229 L CA 0.068 54.806 54.840 -0.170 0.000 0.824 229 L CB 0.557 42.386 42.059 -0.383 0.000 1.206 229 L HN 0.478 nan 8.230 nan 0.000 0.429 230 D N 2.922 123.288 120.400 -0.057 0.000 2.602 230 D HA 0.416 5.055 4.640 -0.001 0.000 0.245 230 D C -1.137 175.182 176.300 0.031 0.000 1.325 230 D CA -0.228 53.775 54.000 0.006 0.000 0.952 230 D CB 1.342 42.101 40.800 -0.069 0.000 1.317 230 D HN 0.657 nan 8.370 nan 0.000 0.577 231 D N -0.292 120.157 120.400 0.082 0.000 2.961 231 D HA 0.225 4.864 4.640 -0.001 0.000 0.257 231 D C 1.189 177.534 176.300 0.075 0.000 1.211 231 D CA -0.134 53.900 54.000 0.057 0.000 1.066 231 D CB -0.332 40.488 40.800 0.034 0.000 1.291 231 D HN 0.135 nan 8.370 nan 0.000 0.629 232 T N -3.256 111.313 114.554 0.026 0.000 3.072 232 T HA 0.038 4.388 4.350 -0.001 0.000 0.266 232 T C 0.523 175.249 174.700 0.042 0.000 1.127 232 T CA 0.580 62.671 62.100 -0.014 0.000 1.107 232 T CB -0.382 68.474 68.868 -0.021 0.000 0.910 232 T HN 0.364 nan 8.240 nan 0.000 0.513 233 Q N 1.275 121.139 119.800 0.105 0.000 2.226 233 Q HA 0.470 4.809 4.340 -0.001 0.000 0.256 233 Q C -0.927 175.178 176.000 0.176 0.000 0.962 233 Q CA -0.833 55.040 55.803 0.116 0.000 0.887 233 Q CB 1.043 29.817 28.738 0.060 0.000 1.282 233 Q HN 0.100 nan 8.270 nan 0.000 0.449 234 N N 1.505 120.287 118.700 0.136 0.000 2.589 234 N HA 0.115 4.854 4.740 -0.001 0.000 0.232 234 N C -1.271 174.245 175.510 0.010 0.000 1.015 234 N CA -0.238 52.856 53.050 0.073 0.000 0.931 234 N CB 0.482 39.039 38.487 0.117 0.000 1.150 234 N HN 0.338 nan 8.380 nan 0.000 0.512 235 R N 2.419 122.900 120.500 -0.031 0.000 2.340 235 R HA 0.356 4.695 4.340 -0.001 0.000 0.300 235 R C -0.172 176.101 176.300 -0.046 0.000 1.069 235 R CA -0.288 55.790 56.100 -0.037 0.000 0.984 235 R CB 0.830 31.097 30.300 -0.054 0.000 1.003 235 R HN 0.266 nan 8.270 nan 0.000 0.459 236 K N 0.409 120.806 120.400 -0.005 0.000 2.482 236 K HA 0.154 4.474 4.320 -0.001 0.000 0.257 236 K C -0.175 176.463 176.600 0.063 0.000 0.969 236 K CA -0.768 55.528 56.287 0.015 0.000 0.842 236 K CB 2.037 34.571 32.500 0.056 0.000 1.359 236 K HN 0.579 nan 8.250 nan 0.000 0.441 237 S N 0.291 116.019 115.700 0.047 0.000 3.614 237 S HA -0.180 4.289 4.470 -0.001 0.000 0.360 237 S C -0.030 174.610 174.600 0.066 0.000 1.023 237 S CA 0.324 58.578 58.200 0.089 0.000 1.114 237 S CB -1.618 61.686 63.200 0.173 0.000 0.907 237 S HN 0.559 nan 8.310 nan 0.000 0.470 238 c N 2.303 120.910 118.600 0.011 0.000 2.644 238 c HA 0.603 5.173 4.570 -0.001 0.000 0.417 238 c C 1.073 175.169 174.090 0.010 0.000 1.304 238 c CA -0.320 55.997 56.329 -0.020 0.000 2.035 238 c CB 0.724 43.203 42.510 -0.052 0.000 2.673 238 c HN 0.707 nan 8.230 nan 0.000 0.602 239 S N 0.918 116.623 115.700 0.009 0.000 2.513 239 S HA 0.759 5.229 4.470 -0.001 0.000 0.299 239 S C -0.350 174.396 174.600 0.244 0.000 1.087 239 S CA -0.573 57.715 58.200 0.145 0.000 1.012 239 S CB 1.576 64.936 63.200 0.265 0.000 1.044 239 S HN 0.753 nan 8.310 nan 0.000 0.485 240 V N 0.130 120.226 119.914 0.303 0.000 2.960 240 V HA 0.995 5.114 4.120 -0.001 0.000 0.315 240 V C -0.206 176.066 176.094 0.297 0.000 1.087 240 V CA -0.675 61.806 62.300 0.301 0.000 0.982 240 V CB 1.789 33.688 31.823 0.126 0.000 1.039 240 V HN 0.722 nan 8.190 nan 0.000 0.437 241 S N 0.969 116.807 115.700 0.231 0.000 2.536 241 S HA 0.778 5.248 4.470 -0.001 0.000 0.271 241 S C -0.469 174.173 174.600 0.071 0.000 1.134 241 S CA 0.014 58.269 58.200 0.092 0.000 0.897 241 S CB 1.667 64.830 63.200 -0.060 0.000 1.094 241 S HN 1.898 nan 8.310 nan 0.000 0.473 242 A N 3.371 126.195 122.820 0.007 0.000 2.343 242 A HA 0.610 4.930 4.320 -0.001 0.000 0.305 242 A C 0.525 178.069 177.584 -0.066 0.000 1.308 242 A CA -0.140 51.856 52.037 -0.068 0.000 0.949 242 A CB -0.547 18.276 19.000 -0.294 0.000 1.148 242 A HN 0.935 nan 8.150 nan 0.000 0.545 243 T N 0.039 114.585 114.554 -0.014 0.000 2.950 243 T HA 0.603 4.953 4.350 -0.001 0.000 0.288 243 T C -2.242 172.350 174.700 -0.180 0.000 1.035 243 T CA -1.969 59.975 62.100 -0.258 0.000 1.028 243 T CB 1.569 70.359 68.868 -0.131 0.000 1.109 243 T HN 0.130 nan 8.240 nan 0.000 0.514 244 P HA 0.065 nan 4.420 nan 0.000 0.223 244 P C 1.063 178.414 177.300 0.085 0.000 1.144 244 P CA 0.833 63.876 63.100 -0.095 0.000 0.783 244 P CB -0.007 31.557 31.700 -0.227 0.000 0.771 245 L N -3.390 117.779 121.223 -0.089 0.000 2.607 245 L HA 0.333 4.673 4.340 -0.001 0.000 0.228 245 L C 1.343 177.811 176.870 -0.670 0.000 1.123 245 L CA 0.245 54.975 54.840 -0.183 0.000 0.890 245 L CB -0.192 41.794 42.059 -0.121 0.000 1.103 245 L HN 0.126 nan 8.230 nan 0.000 0.468 246 G N -1.142 107.219 108.800 -0.731 0.000 2.286 246 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.118 246 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.118 246 G C -1.310 173.428 174.900 -0.271 0.000 1.267 246 G CA -0.433 44.086 45.100 -0.969 0.000 1.171 246 G HN -0.111 nan 8.290 nan 0.000 0.465 247 c N 2.051 120.520 118.600 -0.218 0.000 2.250 247 c HA 0.621 5.191 4.570 -0.001 0.000 0.319 247 c C -0.353 173.747 174.090 0.017 0.000 1.124 247 c CA -0.799 55.508 56.329 -0.037 0.000 1.527 247 c CB -0.626 41.861 42.510 -0.038 0.000 2.001 247 c HN 0.526 nan 8.230 nan 0.000 0.435 248 D N 2.740 123.203 120.400 0.105 0.000 2.389 248 D HA 0.395 5.034 4.640 -0.001 0.000 0.247 248 D C -0.066 176.424 176.300 0.317 0.000 1.128 248 D CA 0.623 54.755 54.000 0.220 0.000 0.884 248 D CB 0.650 41.686 40.800 0.394 0.000 1.194 248 D HN 0.515 nan 8.370 nan 0.000 0.441 249 M N 2.769 122.505 119.600 0.226 0.000 2.464 249 M HA 0.468 4.948 4.480 -0.001 0.000 0.308 249 M C -1.993 174.272 176.300 -0.059 0.000 1.127 249 M CA -1.085 54.289 55.300 0.124 0.000 0.913 249 M CB 1.667 34.330 32.600 0.105 0.000 1.689 249 M HN 0.247 nan 8.290 nan 0.000 0.445 250 L N 5.171 126.163 121.223 -0.385 0.000 2.343 250 L HA 0.674 5.013 4.340 -0.001 0.000 0.278 250 L C -1.724 174.979 176.870 -0.277 0.000 0.996 250 L CA 0.076 54.604 54.840 -0.520 0.000 0.831 250 L CB 1.271 42.596 42.059 -1.223 0.000 1.232 250 L HN 0.899 nan 8.230 nan 0.000 0.413 251 c N 1.335 119.835 118.600 -0.167 0.000 2.913 251 c HA 0.784 5.353 4.570 -0.001 0.000 0.322 251 c C -0.032 173.979 174.090 -0.132 0.000 1.292 251 c CA -0.708 55.555 56.329 -0.109 0.000 1.649 251 c CB 2.315 44.787 42.510 -0.063 0.000 2.139 251 c HN 0.798 nan 8.230 nan 0.000 0.475 252 S N 0.610 116.249 115.700 -0.102 0.000 2.473 252 S HA 0.416 4.885 4.470 -0.001 0.000 0.307 252 S C -0.818 173.728 174.600 -0.091 0.000 1.094 252 S CA -0.488 57.606 58.200 -0.175 0.000 1.070 252 S CB 0.652 63.699 63.200 -0.255 0.000 1.019 252 S HN 0.547 nan 8.310 nan 0.000 0.480 253 K N 2.721 123.056 120.400 -0.108 0.000 2.268 253 K HA 0.433 4.753 4.320 -0.001 0.000 0.276 253 K C -0.397 176.179 176.600 -0.039 0.000 1.080 253 K CA -0.491 55.769 56.287 -0.045 0.000 0.910 253 K CB 0.829 33.306 32.500 -0.038 0.000 1.163 253 K HN 0.464 nan 8.250 nan 0.000 0.465 254 V N -0.093 119.838 119.914 0.029 0.000 2.715 254 V HA 0.448 4.567 4.120 -0.001 0.000 0.310 254 V C 0.654 176.810 176.094 0.103 0.000 1.054 254 V CA -0.575 61.765 62.300 0.067 0.000 0.928 254 V CB 1.600 33.531 31.823 0.181 0.000 1.007 254 V HN 0.794 nan 8.190 nan 0.000 0.437 255 T N -0.177 114.421 114.554 0.075 0.000 2.978 255 T HA 0.269 4.619 4.350 -0.001 0.000 0.248 255 T C 0.429 175.171 174.700 0.071 0.000 1.018 255 T CA 0.458 62.604 62.100 0.077 0.000 1.026 255 T CB -0.090 68.802 68.868 0.040 0.000 1.032 255 T HN 0.936 nan 8.240 nan 0.000 0.485 256 E N 2.380 122.605 120.200 0.042 0.000 2.232 256 E HA 0.482 4.832 4.350 -0.001 0.000 0.264 256 E C -0.367 176.175 176.600 -0.097 0.000 0.973 256 E CA -0.905 55.491 56.400 -0.007 0.000 0.849 256 E CB 1.063 30.768 29.700 0.007 0.000 1.198 256 E HN 0.233 nan 8.360 nan 0.000 0.407 257 T N -1.838 112.595 114.554 -0.202 0.000 2.701 257 T HA -0.011 4.338 4.350 -0.001 0.000 0.303 257 T C 1.078 175.736 174.700 -0.070 0.000 1.030 257 T CA -0.090 61.785 62.100 -0.374 0.000 1.010 257 T CB 1.109 69.833 68.868 -0.239 0.000 1.007 257 T HN 0.728 nan 8.240 nan 0.000 0.532 258 E N 0.231 120.435 120.200 0.008 0.000 2.038 258 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 258 E C 2.109 178.924 176.600 0.359 0.000 1.000 258 E CA 1.385 57.893 56.400 0.180 0.000 0.803 258 E CB -0.051 29.772 29.700 0.204 0.000 0.750 258 E HN 0.702 nan 8.360 nan 0.000 0.448 259 E N 0.577 120.989 120.200 0.353 0.000 2.097 259 E HA -0.245 4.105 4.350 -0.001 0.000 0.196 259 E C 1.996 178.761 176.600 0.275 0.000 1.000 259 E CA 1.365 57.986 56.400 0.368 0.000 0.804 259 E CB -0.258 29.553 29.700 0.186 0.000 0.740 259 E HN 0.485 nan 8.360 nan 0.000 0.454 260 E N 0.538 120.834 120.200 0.160 0.000 2.072 260 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 260 E C 1.892 178.556 176.600 0.106 0.000 0.985 260 E CA 0.960 57.425 56.400 0.108 0.000 0.801 260 E CB -0.053 29.675 29.700 0.046 0.000 0.750 260 E HN 0.130 nan 8.360 nan 0.000 0.452 261 D N 0.008 120.469 120.400 0.101 0.000 2.117 261 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 261 D C 1.586 177.872 176.300 -0.023 0.000 0.987 261 D CA 1.120 55.131 54.000 0.019 0.000 0.829 261 D CB -0.107 40.702 40.800 0.015 0.000 0.961 261 D HN 0.175 nan 8.370 nan 0.000 0.460 262 Y N 0.640 120.959 120.300 0.031 0.000 2.181 262 Y HA -0.131 4.419 4.550 -0.001 0.000 0.288 262 Y C 2.388 178.324 175.900 0.060 0.000 1.146 262 Y CA 1.362 59.478 58.100 0.027 0.000 1.164 262 Y CB -0.300 38.180 38.460 0.033 0.000 0.982 262 Y HN 0.044 nan 8.280 nan 0.000 0.515 263 N N 0.064 118.895 118.700 0.219 0.000 2.120 263 N HA -0.100 4.640 4.740 -0.001 0.000 0.188 263 N C 0.515 176.076 175.510 0.085 0.000 1.024 263 N CA 1.271 54.405 53.050 0.141 0.000 0.852 263 N CB -0.624 37.936 38.487 0.121 0.000 1.003 263 N HN 0.211 nan 8.380 nan 0.000 0.424 264 S N 0.550 116.285 115.700 0.059 0.000 2.429 264 S HA 0.436 4.905 4.470 -0.001 0.000 0.292 264 S C 1.190 175.800 174.600 0.017 0.000 1.183 264 S CA -0.279 57.938 58.200 0.029 0.000 1.088 264 S CB 1.302 64.509 63.200 0.011 0.000 1.018 264 S HN 0.310 nan 8.310 nan 0.000 0.511 265 A N 3.877 126.712 122.820 0.026 0.000 2.139 265 A HA 0.090 4.410 4.320 -0.001 0.000 0.221 265 A C 1.051 178.646 177.584 0.019 0.000 1.159 265 A CA 0.885 52.938 52.037 0.027 0.000 0.662 265 A CB -0.973 18.045 19.000 0.029 0.000 0.796 265 A HN 0.990 nan 8.150 nan 0.000 0.463 266 V N -0.756 119.160 119.914 0.004 0.000 2.686 266 V HA 0.283 4.402 4.120 -0.001 0.000 0.295 266 V C -2.003 174.074 176.094 -0.029 0.000 1.055 266 V CA -2.340 59.958 62.300 -0.004 0.000 1.050 266 V CB 0.383 32.198 31.823 -0.013 0.000 0.984 266 V HN 0.244 nan 8.190 nan 0.000 0.482 267 P HA 0.125 nan 4.420 nan 0.000 0.271 267 P C -0.088 177.101 177.300 -0.185 0.000 1.233 267 P CA -0.043 63.016 63.100 -0.069 0.000 0.789 267 P CB 0.301 32.006 31.700 0.009 0.000 0.951 268 T N 1.247 115.592 114.554 -0.349 0.000 2.910 268 T HA 0.227 4.576 4.350 -0.001 0.000 0.293 268 T C 0.376 174.843 174.700 -0.388 0.000 1.015 268 T CA -0.503 61.337 62.100 -0.432 0.000 1.094 268 T CB 0.295 68.707 68.868 -0.759 0.000 0.968 268 T HN 0.275 nan 8.240 nan 0.000 0.521 269 L N 3.382 124.433 121.223 -0.287 0.000 2.367 269 L HA 0.415 4.755 4.340 -0.001 0.000 0.275 269 L C -0.340 176.374 176.870 -0.259 0.000 1.129 269 L CA -0.094 54.616 54.840 -0.216 0.000 0.839 269 L CB 0.394 42.375 42.059 -0.130 0.000 1.133 269 L HN 0.612 nan 8.230 nan 0.000 0.453 270 M N 4.240 123.699 119.600 -0.235 0.000 2.602 270 M HA 0.647 5.126 4.480 -0.001 0.000 0.312 270 M C -0.776 175.453 176.300 -0.119 0.000 1.181 270 M CA -0.613 54.551 55.300 -0.225 0.000 0.910 270 M CB 2.275 34.688 32.600 -0.312 0.000 1.723 270 M HN 0.614 nan 8.290 nan 0.000 0.459 271 A N 0.732 123.496 122.820 -0.093 0.000 2.486 271 A HA 0.502 4.822 4.320 -0.001 0.000 0.300 271 A C -1.749 175.836 177.584 0.002 0.000 1.048 271 A CA -0.596 51.422 52.037 -0.032 0.000 0.696 271 A CB 1.130 20.120 19.000 -0.016 0.000 1.278 271 A HN 0.983 nan 8.150 nan 0.000 0.405 272 H N 2.028 121.044 119.070 -0.089 0.000 2.685 272 H HA 0.535 5.090 4.556 -0.001 0.000 0.286 272 H C 0.282 175.562 175.328 -0.080 0.000 1.102 272 H CA 0.033 56.025 56.048 -0.093 0.000 1.254 272 H CB 0.711 30.435 29.762 -0.063 0.000 1.397 272 H HN 0.833 nan 8.280 nan 0.000 0.473 273 G N 3.398 112.099 108.800 -0.166 0.000 2.613 273 G HA2 0.465 4.424 3.960 -0.001 0.000 0.303 273 G HA3 0.465 4.424 3.960 -0.001 0.000 0.303 273 G C -1.054 173.626 174.900 -0.366 0.000 1.312 273 G CA -0.965 43.943 45.100 -0.320 0.000 1.036 273 G HN 0.675 nan 8.290 nan 0.000 0.513 274 R N -0.579 119.604 120.500 -0.528 0.000 2.560 274 R HA 0.270 4.609 4.340 -0.001 0.000 0.267 274 R C -2.144 174.023 176.300 -0.221 0.000 1.150 274 R CA -0.758 55.173 56.100 -0.283 0.000 0.997 274 R CB 1.392 31.520 30.300 -0.288 0.000 1.250 274 R HN 0.490 nan 8.270 nan 0.000 0.433 275 L N 4.336 125.536 121.223 -0.037 0.000 2.261 275 L HA 0.592 4.932 4.340 -0.001 0.000 0.289 275 L C 0.052 176.799 176.870 -0.206 0.000 1.059 275 L CA 0.285 55.106 54.840 -0.033 0.000 0.816 275 L CB 1.228 43.276 42.059 -0.018 0.000 1.191 275 L HN 0.741 nan 8.230 nan 0.000 0.431 276 G N 3.157 111.833 108.800 -0.206 0.000 2.562 276 G HA2 0.228 4.187 3.960 -0.001 0.000 0.275 276 G HA3 0.228 4.187 3.960 -0.001 0.000 0.275 276 G C 0.381 175.114 174.900 -0.278 0.000 1.196 276 G CA -0.446 44.471 45.100 -0.306 0.000 0.908 276 G HN 0.627 nan 8.290 nan 0.000 0.524 277 F N 0.279 120.144 119.950 -0.141 0.000 2.250 277 F HA -0.059 4.468 4.527 -0.000 0.000 0.301 277 F C 2.512 178.247 175.800 -0.109 0.000 1.077 277 F CA 1.394 59.296 58.000 -0.163 0.000 1.348 277 F CB -0.080 38.810 39.000 -0.183 0.000 1.040 277 F HN 0.484 nan 8.300 nan 0.000 0.509 278 D N -0.922 119.527 120.400 0.082 0.000 2.363 278 D HA 0.064 4.703 4.640 -0.001 0.000 0.226 278 D C 1.938 178.241 176.300 0.005 0.000 1.020 278 D CA 0.954 54.978 54.000 0.040 0.000 0.892 278 D CB -0.524 40.297 40.800 0.036 0.000 0.900 278 D HN 0.348 nan 8.370 nan 0.000 0.531 279 G N -0.405 108.384 108.800 -0.018 0.000 2.157 279 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.248 279 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.248 279 G C 0.022 174.892 174.900 -0.049 0.000 0.979 279 G CA -0.039 45.041 45.100 -0.033 0.000 0.650 279 G HN 0.436 nan 8.290 nan 0.000 0.529 280 Q N -0.765 118.995 119.800 -0.066 0.000 2.230 280 Q HA 0.559 4.898 4.340 -0.001 0.000 0.253 280 Q C -1.061 174.819 176.000 -0.201 0.000 0.919 280 Q CA -0.729 54.992 55.803 -0.136 0.000 0.908 280 Q CB 1.887 30.553 28.738 -0.121 0.000 1.245 280 Q HN 0.357 nan 8.270 nan 0.000 0.437 281 Y N 2.874 122.925 120.300 -0.415 0.000 2.335 281 Y HA 0.291 4.840 4.550 -0.001 0.000 0.338 281 Y C -0.960 174.605 175.900 -0.559 0.000 0.977 281 Y CA -0.457 57.417 58.100 -0.377 0.000 1.114 281 Y CB 0.811 39.131 38.460 -0.234 0.000 1.182 281 Y HN 0.554 nan 8.280 nan 0.000 0.463 282 H N 4.795 123.386 119.070 -0.799 0.000 2.768 282 H HA 0.414 4.969 4.556 -0.001 0.000 0.371 282 H C -1.110 173.726 175.328 -0.819 0.000 1.151 282 H CA -0.826 54.866 56.048 -0.593 0.000 1.165 282 H CB 2.367 31.922 29.762 -0.344 0.000 1.722 282 H HN 0.818 nan 8.280 nan 0.000 0.543 283 E N 0.902 120.888 120.200 -0.356 0.000 2.433 283 E HA 0.575 4.924 4.350 -0.001 0.000 0.278 283 E C -1.433 175.089 176.600 -0.131 0.000 0.976 283 E CA -1.207 55.022 56.400 -0.286 0.000 0.793 283 E CB 2.883 32.486 29.700 -0.162 0.000 1.311 283 E HN 0.189 nan 8.360 nan 0.000 0.460 284 K N 1.294 121.633 120.400 -0.101 0.000 2.535 284 K HA 0.260 4.579 4.320 -0.001 0.000 0.250 284 K C -1.576 175.013 176.600 -0.018 0.000 0.948 284 K CA -0.518 55.740 56.287 -0.049 0.000 0.796 284 K CB 1.542 34.015 32.500 -0.045 0.000 1.216 284 K HN 0.563 nan 8.250 nan 0.000 0.432 285 D N 3.708 124.099 120.400 -0.016 0.000 2.414 285 D HA 0.088 4.727 4.640 -0.001 0.000 0.242 285 D C 0.075 176.368 176.300 -0.012 0.000 1.129 285 D CA 0.205 54.195 54.000 -0.018 0.000 0.885 285 D CB 0.822 41.609 40.800 -0.022 0.000 1.198 285 D HN 0.421 nan 8.370 nan 0.000 0.437 286 L N 1.420 122.634 121.223 -0.016 0.000 2.357 286 L HA 0.093 4.432 4.340 -0.001 0.000 0.273 286 L C 0.887 177.755 176.870 -0.004 0.000 1.080 286 L CA -0.653 54.185 54.840 -0.003 0.000 0.803 286 L CB 0.812 42.876 42.059 0.009 0.000 1.174 286 L HN 0.264 nan 8.230 nan 0.000 0.443 287 D N 1.413 121.816 120.400 0.004 0.000 2.671 287 D HA 0.024 4.664 4.640 -0.001 0.000 0.228 287 D C 1.232 177.550 176.300 0.029 0.000 1.102 287 D CA -0.187 53.816 54.000 0.005 0.000 1.044 287 D CB 0.376 41.174 40.800 -0.002 0.000 1.113 287 D HN 0.361 nan 8.370 nan 0.000 0.480 288 V N 0.930 120.863 119.914 0.032 0.000 2.568 288 V HA -0.238 3.881 4.120 -0.001 0.000 0.253 288 V C 2.037 178.180 176.094 0.082 0.000 1.072 288 V CA 2.123 64.472 62.300 0.080 0.000 1.084 288 V CB -1.682 30.119 31.823 -0.037 0.000 0.676 288 V HN 0.505 nan 8.190 nan 0.000 0.469 289 T N -3.303 111.273 114.554 0.037 0.000 3.007 289 T HA -0.085 4.265 4.350 -0.001 0.000 0.270 289 T C 1.568 176.293 174.700 0.043 0.000 1.107 289 T CA 1.735 63.857 62.100 0.038 0.000 1.118 289 T CB -0.435 68.444 68.868 0.017 0.000 0.889 289 T HN 0.572 nan 8.240 nan 0.000 0.506 290 T N 0.563 115.137 114.554 0.034 0.000 3.056 290 T HA 0.329 4.678 4.350 -0.001 0.000 0.243 290 T C 1.496 176.195 174.700 -0.003 0.000 0.995 290 T CA -0.043 62.067 62.100 0.016 0.000 1.091 290 T CB -0.090 68.778 68.868 -0.001 0.000 0.990 290 T HN 0.150 nan 8.240 nan 0.000 0.464 291 L N 0.519 121.734 121.223 -0.014 0.000 2.044 291 L HA 0.278 4.617 4.340 -0.001 0.000 0.205 291 L C 0.531 177.237 176.870 -0.274 0.000 1.075 291 L CA 1.805 56.563 54.840 -0.136 0.000 0.747 291 L CB -0.313 41.684 42.059 -0.104 0.000 0.903 291 L HN 0.198 nan 8.230 nan 0.000 0.435 292 F N -0.421 119.481 119.950 -0.080 0.000 2.925 292 F HA 0.214 4.740 4.527 -0.001 0.000 0.302 292 F C 1.787 177.682 175.800 0.158 0.000 1.189 292 F CA -0.184 57.774 58.000 -0.070 0.000 1.346 292 F CB -0.349 38.451 39.000 -0.334 0.000 0.954 292 F HN 0.171 nan 8.300 nan 0.000 0.506 293 E N 0.601 120.934 120.200 0.222 0.000 2.130 293 E HA -0.239 4.110 4.350 -0.001 0.000 0.196 293 E C 0.650 177.362 176.600 0.187 0.000 0.998 293 E CA 1.734 58.233 56.400 0.165 0.000 0.806 293 E CB 0.118 29.871 29.700 0.088 0.000 0.738 293 E HN 0.303 nan 8.360 nan 0.000 0.459 294 D N -0.800 119.744 120.400 0.239 0.000 2.336 294 D HA 0.060 4.700 4.640 -0.001 0.000 0.228 294 D C -0.989 175.330 176.300 0.031 0.000 1.120 294 D CA 0.219 54.274 54.000 0.091 0.000 0.839 294 D CB -0.293 40.497 40.800 -0.016 0.000 0.932 294 D HN 0.165 nan 8.370 nan 0.000 0.509 295 W N 0.062 121.397 121.300 0.059 0.000 2.627 295 W HA 0.280 4.939 4.660 -0.001 0.000 0.339 295 W C 1.407 177.913 176.519 -0.022 0.000 1.058 295 W CA -1.030 56.343 57.345 0.047 0.000 1.223 295 W CB 1.199 30.734 29.460 0.125 0.000 1.389 295 W HN -0.286 nan 8.180 nan 0.000 0.541 296 V N -0.136 119.864 119.914 0.145 0.000 3.125 296 V HA 0.642 4.762 4.120 -0.001 0.000 0.249 296 V C 0.442 176.465 176.094 -0.118 0.000 1.113 296 V CA 0.743 63.054 62.300 0.019 0.000 1.106 296 V CB -0.403 31.433 31.823 0.021 0.000 0.768 296 V HN 0.541 nan 8.190 nan 0.000 0.468 297 A N 1.394 124.100 122.820 -0.189 0.000 2.547 297 A HA 0.818 5.137 4.320 -0.001 0.000 0.297 297 A C -1.223 176.168 177.584 -0.321 0.000 1.056 297 A CA -0.268 51.498 52.037 -0.452 0.000 0.688 297 A CB 1.247 19.606 19.000 -1.069 0.000 1.282 297 A HN 0.844 nan 8.150 nan 0.000 0.400 298 N N 0.060 118.390 118.700 -0.617 0.000 2.406 298 N HA 0.685 5.424 4.740 -0.001 0.000 0.283 298 N C -1.652 173.302 175.510 -0.927 0.000 1.074 298 N CA -0.599 52.028 53.050 -0.704 0.000 0.916 298 N CB 1.168 38.959 38.487 -1.160 0.000 1.639 298 N HN 0.458 nan 8.380 nan 0.000 0.485 299 Y N -0.627 119.356 120.300 -0.528 0.000 2.562 299 Y HA 0.606 5.155 4.550 -0.001 0.000 0.345 299 Y C -2.570 173.246 175.900 -0.141 0.000 1.045 299 Y CA -2.167 55.723 58.100 -0.349 0.000 1.028 299 Y CB 2.187 40.456 38.460 -0.319 0.000 1.297 299 Y HN 0.417 nan 8.280 nan 0.000 0.463 300 P HA 0.125 nan 4.420 nan 0.000 0.272 300 P C 0.555 178.053 177.300 0.330 0.000 1.230 300 P CA 0.078 63.264 63.100 0.143 0.000 0.788 300 P CB 0.783 32.493 31.700 0.017 0.000 0.949 301 G N 0.917 109.913 108.800 0.326 0.000 2.882 301 G HA2 0.029 3.988 3.960 -0.001 0.000 0.206 301 G HA3 0.029 3.988 3.960 -0.001 0.000 0.206 301 G C 0.939 175.969 174.900 0.217 0.000 1.155 301 G CA 0.646 45.919 45.100 0.287 0.000 0.800 301 G HN 0.609 nan 8.290 nan 0.000 0.524 302 V N -2.059 117.970 119.914 0.190 0.000 0.438 302 V HA -0.269 3.850 4.120 -0.001 0.000 0.089 302 V C 1.414 177.531 176.094 0.039 0.000 2.664 302 V CA 2.350 64.706 62.300 0.093 0.000 3.764 302 V CB -1.686 30.181 31.823 0.073 0.000 1.054 302 V HN 1.246 nan 8.190 nan 0.000 1.093 303 G N 0.596 109.433 108.800 0.061 0.000 2.594 303 G HA2 0.540 4.500 3.960 -0.001 0.000 0.243 303 G HA3 0.540 4.500 3.960 -0.001 0.000 0.243 303 G C 0.534 175.605 174.900 0.285 0.000 1.229 303 G CA 0.180 45.385 45.100 0.176 0.000 0.843 303 G HN 1.942 nan 8.290 nan 0.000 0.578 304 G N -0.797 108.189 108.800 0.310 0.000 2.630 304 G HA2 0.503 4.462 3.960 -0.001 0.000 0.236 304 G HA3 0.503 4.462 3.960 -0.001 0.000 0.236 304 G C 0.554 175.617 174.900 0.272 0.000 1.248 304 G CA 0.343 45.617 45.100 0.291 0.000 0.844 304 G HN 0.858 nan 8.290 nan 0.000 0.588 305 G N -1.255 107.655 108.800 0.184 0.000 2.521 305 G HA2 0.539 4.499 3.960 -0.001 0.000 0.323 305 G HA3 0.539 4.499 3.960 -0.001 0.000 0.323 305 G C -0.588 174.273 174.900 -0.065 0.000 1.211 305 G CA -0.096 44.940 45.100 -0.106 0.000 0.979 305 G HN 0.886 nan 8.290 nan 0.000 0.490 306 S N -1.447 114.210 115.700 -0.072 0.000 2.570 306 S HA 0.614 5.083 4.470 -0.001 0.000 0.286 306 S C -1.596 173.093 174.600 0.149 0.000 1.099 306 S CA -0.648 57.595 58.200 0.072 0.000 0.913 306 S CB 1.250 64.515 63.200 0.108 0.000 1.085 306 S HN 0.558 nan 8.310 nan 0.000 0.480 307 F N 5.151 125.138 119.950 0.061 0.000 2.391 307 F HA 0.719 5.246 4.527 -0.000 0.000 0.359 307 F C -0.837 175.048 175.800 0.143 0.000 1.122 307 F CA -0.552 57.512 58.000 0.108 0.000 1.120 307 F CB 0.282 39.322 39.000 0.066 0.000 1.142 307 F HN 0.429 nan 8.300 nan 0.000 0.483 308 I N 5.572 125.877 120.570 -0.442 0.000 2.571 308 I HA 0.201 4.371 4.170 -0.001 0.000 0.289 308 I C -1.136 174.779 176.117 -0.337 0.000 1.115 308 I CA -1.051 60.023 61.300 -0.376 0.000 1.045 308 I CB 1.864 39.568 38.000 -0.494 0.000 1.238 308 I HN 0.434 nan 8.210 nan 0.000 0.424 309 D N 5.260 125.464 120.400 -0.326 0.000 2.802 309 D HA -0.185 4.455 4.640 -0.001 0.000 0.229 309 D C 1.194 177.387 176.300 -0.178 0.000 1.203 309 D CA 1.742 55.646 54.000 -0.159 0.000 0.712 309 D CB -0.858 39.927 40.800 -0.025 0.000 0.973 309 D HN 1.191 nan 8.370 nan 0.000 0.407 310 G N -0.049 108.567 108.800 -0.306 0.000 2.180 310 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.263 310 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.263 310 G C 0.345 175.220 174.900 -0.043 0.000 0.989 310 G CA 0.861 45.956 45.100 -0.008 0.000 0.692 310 G HN 0.621 nan 8.290 nan 0.000 0.526 311 R N -1.279 119.050 120.500 -0.284 0.000 2.744 311 R HA 0.628 4.967 4.340 -0.001 0.000 0.279 311 R C -0.908 175.233 176.300 -0.265 0.000 0.977 311 R CA -0.818 55.132 56.100 -0.251 0.000 0.906 311 R CB 2.714 32.756 30.300 -0.429 0.000 1.197 311 R HN 0.236 nan 8.270 nan 0.000 0.463 312 V N 2.957 122.736 119.914 -0.224 0.000 2.407 312 V HA 0.408 4.528 4.120 -0.001 0.000 0.278 312 V C -1.374 174.428 176.094 -0.487 0.000 1.037 312 V CA -0.539 61.666 62.300 -0.159 0.000 0.900 312 V CB 0.569 32.389 31.823 -0.007 0.000 0.983 312 V HN 0.619 nan 8.190 nan 0.000 0.459 313 W N 6.423 127.508 121.300 -0.359 0.000 2.429 313 W HA 0.669 5.328 4.660 -0.001 0.000 0.314 313 W C -0.699 175.572 176.519 -0.413 0.000 1.062 313 W CA -0.591 56.585 57.345 -0.282 0.000 1.211 313 W CB 1.150 30.484 29.460 -0.209 0.000 1.305 313 W HN 0.381 nan 8.180 nan 0.000 0.476 314 F N 1.689 121.740 119.950 0.170 0.000 2.532 314 F HA 0.416 4.942 4.527 -0.001 0.000 0.321 314 F C 0.554 176.453 175.800 0.166 0.000 1.089 314 F CA -1.162 56.928 58.000 0.151 0.000 0.926 314 F CB 1.967 41.015 39.000 0.080 0.000 1.168 314 F HN 0.110 nan 8.300 nan 0.000 0.459 315 S N 2.241 118.177 115.700 0.393 0.000 2.523 315 S HA 0.650 5.120 4.470 -0.001 0.000 0.275 315 S C -1.000 173.779 174.600 0.298 0.000 1.281 315 S CA -0.420 57.957 58.200 0.294 0.000 1.050 315 S CB 0.755 64.115 63.200 0.266 0.000 0.937 315 S HN 0.656 nan 8.310 nan 0.000 0.492 316 V N 6.762 126.839 119.914 0.271 0.000 2.888 316 V HA 0.841 4.961 4.120 -0.001 0.000 0.309 316 V C -1.824 174.487 176.094 0.361 0.000 1.114 316 V CA -0.678 61.786 62.300 0.273 0.000 0.940 316 V CB 1.794 33.699 31.823 0.136 0.000 1.021 316 V HN 0.974 nan 8.190 nan 0.000 0.426 317 Y N 4.012 124.397 120.300 0.142 0.000 2.669 317 Y HA 1.076 5.626 4.550 -0.001 0.000 0.335 317 Y C -0.043 176.042 175.900 0.308 0.000 1.116 317 Y CA -1.023 57.229 58.100 0.253 0.000 1.081 317 Y CB 1.497 40.082 38.460 0.208 0.000 1.297 317 Y HN 1.348 nan 8.280 nan 0.000 0.484 318 G N -0.883 108.131 108.800 0.355 0.000 2.360 318 G HA2 0.475 4.434 3.960 -0.001 0.000 0.276 318 G HA3 0.475 4.434 3.960 -0.001 0.000 0.276 318 G C -1.310 173.844 174.900 0.424 0.000 1.256 318 G CA -0.288 44.954 45.100 0.236 0.000 0.890 318 G HN 1.295 nan 8.290 nan 0.000 0.486 319 G N -0.581 108.386 108.800 0.278 0.000 2.452 319 G HA2 0.655 4.614 3.960 -0.001 0.000 0.324 319 G HA3 0.655 4.614 3.960 -0.001 0.000 0.324 319 G C -0.517 174.389 174.900 0.009 0.000 1.214 319 G CA -0.632 44.608 45.100 0.234 0.000 0.947 319 G HN 0.583 nan 8.290 nan 0.000 0.478 320 L N 0.937 122.054 121.223 -0.176 0.000 2.357 320 L HA 0.414 4.754 4.340 -0.001 0.000 0.273 320 L C 0.727 177.522 176.870 -0.125 0.000 1.080 320 L CA -0.839 53.788 54.840 -0.354 0.000 0.803 320 L CB 1.626 43.427 42.059 -0.431 0.000 1.174 320 L HN 0.383 nan 8.230 nan 0.000 0.443 321 K N 4.318 124.651 120.400 -0.111 0.000 2.378 321 K HA 0.156 4.475 4.320 -0.001 0.000 0.288 321 K C -2.173 174.405 176.600 -0.037 0.000 1.057 321 K CA -1.524 54.745 56.287 -0.031 0.000 0.971 321 K CB 0.574 33.069 32.500 -0.009 0.000 0.975 321 K HN 0.236 nan 8.250 nan 0.000 0.475 322 P HA -0.109 nan 4.420 nan 0.000 0.262 322 P C -0.788 176.506 177.300 -0.010 0.000 1.182 322 P CA 0.386 63.483 63.100 -0.005 0.000 0.761 322 P CB 0.490 32.200 31.700 0.017 0.000 0.795 323 N N -1.334 117.356 118.700 -0.016 0.000 2.909 323 N HA -0.132 4.607 4.740 -0.001 0.000 0.242 323 N C 0.159 175.657 175.510 -0.019 0.000 0.975 323 N CA 1.311 54.352 53.050 -0.015 0.000 0.921 323 N CB -1.804 36.679 38.487 -0.005 0.000 1.112 323 N HN 0.685 nan 8.380 nan 0.000 0.581 324 S N -0.315 115.366 115.700 -0.031 0.000 2.632 324 S HA 0.482 4.951 4.470 -0.001 0.000 0.267 324 S C -1.341 173.237 174.600 -0.037 0.000 1.276 324 S CA -1.022 57.160 58.200 -0.031 0.000 0.998 324 S CB 1.980 65.155 63.200 -0.042 0.000 0.953 324 S HN -0.220 nan 8.310 nan 0.000 0.547 325 P HA -0.107 nan 4.420 nan 0.000 0.216 325 P C 1.498 178.776 177.300 -0.038 0.000 1.157 325 P CA 1.636 64.721 63.100 -0.024 0.000 0.880 325 P CB -0.168 31.524 31.700 -0.013 0.000 0.791 326 S N -0.958 114.708 115.700 -0.056 0.000 2.399 326 S HA -0.197 4.273 4.470 -0.001 0.000 0.231 326 S C 1.759 176.293 174.600 -0.110 0.000 1.022 326 S CA 1.701 59.849 58.200 -0.086 0.000 0.983 326 S CB -1.058 62.058 63.200 -0.141 0.000 0.803 326 S HN 0.319 nan 8.310 nan 0.000 0.480 327 D N 1.038 121.370 120.400 -0.113 0.000 2.137 327 D HA -0.098 4.542 4.640 -0.001 0.000 0.202 327 D C 2.229 178.495 176.300 -0.056 0.000 0.970 327 D CA 1.707 55.649 54.000 -0.096 0.000 0.837 327 D CB -0.213 40.536 40.800 -0.086 0.000 0.981 327 D HN 0.473 nan 8.370 nan 0.000 0.475 328 T N -1.203 113.324 114.554 -0.044 0.000 2.746 328 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 328 T C 2.195 176.877 174.700 -0.029 0.000 1.039 328 T CA 1.922 64.004 62.100 -0.031 0.000 1.142 328 T CB -1.211 67.643 68.868 -0.023 0.000 0.866 328 T HN 0.119 nan 8.240 nan 0.000 0.444 329 V N -0.180 119.716 119.914 -0.030 0.000 2.594 329 V HA -0.077 4.042 4.120 -0.001 0.000 0.253 329 V C 2.291 178.369 176.094 -0.027 0.000 1.069 329 V CA 1.368 63.653 62.300 -0.024 0.000 1.082 329 V CB -0.934 30.878 31.823 -0.019 0.000 0.680 329 V HN 0.336 nan 8.190 nan 0.000 0.469 330 Q N 0.661 120.440 119.800 -0.034 0.000 2.425 330 Q HA 0.148 4.488 4.340 -0.001 0.000 0.204 330 Q C 0.822 176.787 176.000 -0.058 0.000 0.933 330 Q CA 0.245 56.025 55.803 -0.038 0.000 0.939 330 Q CB 0.009 28.734 28.738 -0.022 0.000 1.044 330 Q HN 0.845 nan 8.270 nan 0.000 0.513 331 E N 0.289 120.462 120.200 -0.046 0.000 2.351 331 E HA 0.210 4.560 4.350 -0.001 0.000 0.266 331 E C 0.876 177.449 176.600 -0.046 0.000 1.031 331 E CA 1.100 57.472 56.400 -0.046 0.000 0.911 331 E CB -0.074 29.607 29.700 -0.032 0.000 0.986 331 E HN 0.371 nan 8.360 nan 0.000 0.446 332 G N 4.426 113.190 108.800 -0.061 0.000 2.253 332 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.251 332 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.251 332 G C 0.024 174.942 174.900 0.030 0.000 0.998 332 G CA 0.338 45.417 45.100 -0.034 0.000 0.621 332 G HN 0.520 nan 8.290 nan 0.000 0.524 333 K N 0.576 120.955 120.400 -0.035 0.000 2.276 333 K HA 0.583 4.903 4.320 -0.001 0.000 0.283 333 K C -0.008 176.505 176.600 -0.145 0.000 1.044 333 K CA 0.006 56.264 56.287 -0.048 0.000 0.944 333 K CB 0.718 33.169 32.500 -0.081 0.000 1.012 333 K HN 0.658 nan 8.250 nan 0.000 0.472 334 Y N -1.194 118.933 120.300 -0.288 0.000 2.905 334 Y HA 0.721 5.270 4.550 -0.001 0.000 0.322 334 Y C -1.549 174.290 175.900 -0.103 0.000 1.455 334 Y CA -1.339 56.568 58.100 -0.321 0.000 1.083 334 Y CB 1.072 39.374 38.460 -0.263 0.000 1.473 334 Y HN 0.225 nan 8.280 nan 0.000 0.449 335 V N 1.478 121.270 119.914 -0.204 0.000 3.022 335 V HA 0.498 4.618 4.120 -0.001 0.000 0.272 335 V C -2.017 173.967 176.094 -0.183 0.000 1.584 335 V CA -0.897 61.154 62.300 -0.415 0.000 0.974 335 V CB 1.864 33.429 31.823 -0.430 0.000 1.219 335 V HN 0.817 nan 8.190 nan 0.000 0.450 336 I N 6.724 127.135 120.570 -0.265 0.000 2.362 336 I HA 0.497 4.667 4.170 -0.001 0.000 0.289 336 I C -1.338 174.622 176.117 -0.261 0.000 0.994 336 I CA -0.629 60.626 61.300 -0.074 0.000 1.158 336 I CB 1.689 39.713 38.000 0.040 0.000 1.315 336 I HN 0.539 nan 8.210 nan 0.000 0.451 337 Y N 5.641 125.993 120.300 0.087 0.000 2.341 337 Y HA 0.474 5.024 4.550 -0.001 0.000 0.337 337 Y C 0.125 176.138 175.900 0.189 0.000 1.014 337 Y CA -0.921 57.100 58.100 -0.132 0.000 1.111 337 Y CB 1.485 39.470 38.460 -0.792 0.000 1.194 337 Y HN 0.405 nan 8.280 nan 0.000 0.462 338 K N 2.516 123.150 120.400 0.390 0.000 2.258 338 K HA 0.632 4.951 4.320 -0.001 0.000 0.236 338 K C -0.489 176.376 176.600 0.441 0.000 1.008 338 K CA -1.366 55.159 56.287 0.397 0.000 0.869 338 K CB 1.399 34.034 32.500 0.225 0.000 1.171 338 K HN 0.358 nan 8.250 nan 0.000 0.447 339 R N 1.093 121.770 120.500 0.295 0.000 2.410 339 R HA 0.045 4.385 4.340 -0.001 0.000 0.288 339 R C 0.976 177.397 176.300 0.203 0.000 1.051 339 R CA -0.146 56.083 56.100 0.215 0.000 1.021 339 R CB 0.034 30.403 30.300 0.115 0.000 1.032 339 R HN 0.773 nan 8.270 nan 0.000 0.481 340 Y N 3.269 123.623 120.300 0.090 0.000 2.049 340 Y HA -0.319 4.230 4.550 -0.001 0.000 0.277 340 Y C 1.566 177.501 175.900 0.057 0.000 1.143 340 Y CA 2.167 60.308 58.100 0.069 0.000 1.115 340 Y CB -0.276 38.217 38.460 0.055 0.000 0.975 340 Y HN 0.513 nan 8.280 nan 0.000 0.487 341 N N 0.393 118.760 118.700 -0.555 0.000 2.250 341 N HA -0.057 4.682 4.740 -0.001 0.000 0.181 341 N C -0.446 174.928 175.510 -0.226 0.000 1.017 341 N CA 0.987 53.666 53.050 -0.619 0.000 0.866 341 N CB -0.436 37.775 38.487 -0.459 0.000 0.985 341 N HN 0.424 nan 8.380 nan 0.000 0.429 342 D N -0.949 119.399 120.400 -0.087 0.000 2.329 342 D HA 0.299 4.939 4.640 -0.001 0.000 0.246 342 D C -0.531 175.768 176.300 -0.001 0.000 1.111 342 D CA 0.422 54.406 54.000 -0.026 0.000 0.941 342 D CB 1.093 41.901 40.800 0.013 0.000 1.169 342 D HN -0.045 nan 8.370 nan 0.000 0.441 343 T N 0.103 114.663 114.554 0.010 0.000 2.916 343 T HA 0.256 4.606 4.350 -0.001 0.000 0.298 343 T C -0.734 173.987 174.700 0.035 0.000 1.031 343 T CA -0.592 61.523 62.100 0.025 0.000 0.993 343 T CB 1.145 70.020 68.868 0.011 0.000 1.045 343 T HN 0.437 nan 8.240 nan 0.000 0.454 344 c N 5.109 123.737 118.600 0.047 0.000 2.555 344 c HA 0.348 4.918 4.570 -0.001 0.000 0.385 344 c C -0.858 173.258 174.090 0.043 0.000 1.296 344 c CA -1.493 54.864 56.329 0.046 0.000 1.757 344 c CB -0.432 42.105 42.510 0.045 0.000 2.445 344 c HN 0.725 nan 8.230 nan 0.000 0.571 345 P HA -0.002 nan 4.420 nan 0.000 0.219 345 P C 0.027 177.362 177.300 0.059 0.000 1.150 345 P CA 0.920 64.046 63.100 0.043 0.000 0.814 345 P CB -0.065 31.658 31.700 0.038 0.000 0.787 346 D N 0.980 121.435 120.400 0.092 0.000 2.474 346 D HA -0.038 4.602 4.640 -0.001 0.000 0.232 346 D C 0.670 177.042 176.300 0.120 0.000 1.177 346 D CA 0.650 54.746 54.000 0.160 0.000 0.876 346 D CB 0.243 41.210 40.800 0.278 0.000 1.208 346 D HN 0.115 nan 8.370 nan 0.000 0.464 347 E N 1.238 121.516 120.200 0.129 0.000 2.398 347 E HA -0.045 4.304 4.350 -0.001 0.000 0.263 347 E C 0.852 177.504 176.600 0.087 0.000 1.046 347 E CA -0.121 56.330 56.400 0.084 0.000 0.908 347 E CB 0.626 30.361 29.700 0.058 0.000 0.963 347 E HN 0.289 nan 8.360 nan 0.000 0.431 348 Q N 1.070 120.901 119.800 0.052 0.000 2.376 348 Q HA -0.169 4.170 4.340 -0.001 0.000 0.211 348 Q C 0.876 176.893 176.000 0.029 0.000 0.986 348 Q CA 1.368 57.194 55.803 0.038 0.000 0.886 348 Q CB 0.150 28.907 28.738 0.032 0.000 0.927 348 Q HN 0.416 nan 8.270 nan 0.000 0.457 349 D N -1.927 118.499 120.400 0.044 0.000 2.201 349 D HA -0.104 4.536 4.640 -0.001 0.000 0.209 349 D C 1.360 177.694 176.300 0.057 0.000 0.961 349 D CA 0.508 54.526 54.000 0.030 0.000 0.861 349 D CB -0.116 40.703 40.800 0.031 0.000 0.997 349 D HN 0.260 nan 8.370 nan 0.000 0.486 350 Y N 2.347 122.618 120.300 -0.049 0.000 2.145 350 Y HA -0.188 4.362 4.550 -0.001 0.000 0.286 350 Y C 2.307 178.164 175.900 -0.071 0.000 1.145 350 Y CA 1.613 59.681 58.100 -0.053 0.000 1.148 350 Y CB -0.373 38.063 38.460 -0.039 0.000 0.981 350 Y HN -0.030 nan 8.280 nan 0.000 0.507 351 Q N -0.146 119.575 119.800 -0.132 0.000 2.030 351 Q HA -0.216 4.124 4.340 -0.001 0.000 0.204 351 Q C 2.383 178.248 176.000 -0.225 0.000 0.986 351 Q CA 2.332 57.997 55.803 -0.230 0.000 0.843 351 Q CB -0.338 28.340 28.738 -0.100 0.000 0.904 351 Q HN 0.529 nan 8.270 nan 0.000 0.420 352 I N 0.237 120.705 120.570 -0.171 0.000 2.208 352 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 352 I C 2.626 178.520 176.117 -0.371 0.000 1.097 352 I CA 1.180 62.290 61.300 -0.316 0.000 1.363 352 I CB -0.323 37.498 38.000 -0.299 0.000 1.051 352 I HN 0.182 nan 8.210 nan 0.000 0.413 353 R N 0.534 120.891 120.500 -0.238 0.000 2.092 353 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 353 R C 2.388 178.570 176.300 -0.196 0.000 1.119 353 R CA 1.272 57.261 56.100 -0.184 0.000 0.970 353 R CB 0.048 30.306 30.300 -0.070 0.000 0.864 353 R HN 0.191 nan 8.270 nan 0.000 0.440 354 M N -0.082 119.346 119.600 -0.287 0.000 2.132 354 M HA -0.032 4.447 4.480 -0.001 0.000 0.263 354 M C 2.409 178.614 176.300 -0.159 0.000 1.065 354 M CA 1.602 56.730 55.300 -0.286 0.000 1.122 354 M CB -0.986 31.322 32.600 -0.486 0.000 1.365 354 M HN 0.275 nan 8.290 nan 0.000 0.411 355 A N 0.576 123.301 122.820 -0.158 0.000 1.883 355 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 355 A C 2.242 179.930 177.584 0.173 0.000 1.186 355 A CA 1.538 53.613 52.037 0.063 0.000 0.624 355 A CB -0.520 18.577 19.000 0.162 0.000 0.822 355 A HN 0.361 nan 8.150 nan 0.000 0.444 356 K N 0.477 120.827 120.400 -0.084 0.000 2.063 356 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 356 K C 2.313 178.949 176.600 0.060 0.000 1.048 356 K CA 1.761 57.983 56.287 -0.107 0.000 0.928 356 K CB -0.567 31.804 32.500 -0.214 0.000 0.713 356 K HN 0.698 nan 8.250 nan 0.000 0.442 357 S N 0.629 116.364 115.700 0.058 0.000 2.489 357 S HA -0.064 4.405 4.470 -0.001 0.000 0.228 357 S C 1.999 176.698 174.600 0.166 0.000 0.995 357 S CA 1.025 59.278 58.200 0.089 0.000 0.934 357 S CB -0.165 63.051 63.200 0.026 0.000 0.771 357 S HN 0.298 nan 8.310 nan 0.000 0.522 358 S N 0.215 116.061 115.700 0.244 0.000 2.474 358 S HA -0.025 4.444 4.470 -0.001 0.000 0.235 358 S C 1.312 176.015 174.600 0.171 0.000 0.997 358 S CA 0.305 58.640 58.200 0.225 0.000 0.949 358 S CB -0.831 62.557 63.200 0.314 0.000 0.766 358 S HN 0.602 nan 8.310 nan 0.000 0.517 359 Y N 1.385 121.751 120.300 0.110 0.000 2.490 359 Y HA 0.392 4.942 4.550 -0.001 0.000 0.285 359 Y C 1.166 177.120 175.900 0.090 0.000 1.117 359 Y CA 0.097 58.260 58.100 0.104 0.000 1.262 359 Y CB 0.118 38.633 38.460 0.091 0.000 1.043 359 Y HN 0.231 nan 8.280 nan 0.000 0.553 360 K N 1.329 121.862 120.400 0.221 0.000 2.961 360 K HA 0.223 4.542 4.320 -0.001 0.000 0.187 360 K C -2.764 173.901 176.600 0.108 0.000 1.110 360 K CA -1.712 54.662 56.287 0.145 0.000 0.968 360 K CB 0.833 33.401 32.500 0.112 0.000 1.287 360 K HN -0.011 nan 8.250 nan 0.000 0.578 361 P HA -0.018 nan 4.420 nan 0.000 0.274 361 P C 0.655 177.971 177.300 0.027 0.000 1.260 361 P CA 0.015 63.152 63.100 0.062 0.000 0.793 361 P CB 0.959 32.695 31.700 0.060 0.000 1.048 362 G N 0.601 109.394 108.800 -0.011 0.000 2.464 362 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.214 362 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.214 362 G C 1.670 176.501 174.900 -0.115 0.000 1.218 362 G CA 0.749 45.824 45.100 -0.041 0.000 0.794 362 G HN 0.571 nan 8.290 nan 0.000 0.542 363 R N -0.635 119.732 120.500 -0.223 0.000 2.292 363 R HA -0.226 4.114 4.340 -0.001 0.000 0.268 363 R C 0.769 176.647 176.300 -0.703 0.000 1.150 363 R CA 1.831 57.630 56.100 -0.502 0.000 0.993 363 R CB -0.411 29.465 30.300 -0.707 0.000 0.901 363 R HN 0.379 nan 8.270 nan 0.000 0.470 364 F N -0.349 119.503 119.950 -0.163 0.000 2.963 364 F HA 0.352 4.879 4.527 -0.001 0.000 0.321 364 F C 0.933 176.682 175.800 -0.085 0.000 1.234 364 F CA -0.023 57.834 58.000 -0.238 0.000 1.296 364 F CB 1.037 39.636 39.000 -0.669 0.000 0.981 364 F HN 0.237 nan 8.300 nan 0.000 0.507 365 G N 0.187 109.026 108.800 0.064 0.000 2.273 365 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.280 365 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.280 365 G C 1.232 176.180 174.900 0.080 0.000 1.047 365 G CA 0.365 45.509 45.100 0.074 0.000 0.869 365 G HN 1.298 nan 8.290 nan 0.000 0.502 366 G N -1.455 107.387 108.800 0.070 0.000 2.203 366 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.263 366 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.263 366 G C 0.590 175.547 174.900 0.096 0.000 1.012 366 G CA 1.148 46.292 45.100 0.073 0.000 0.749 366 G HN 0.860 nan 8.290 nan 0.000 0.512 367 K N -0.346 120.132 120.400 0.131 0.000 2.126 367 K HA 0.353 4.673 4.320 -0.001 0.000 0.257 367 K C 0.733 177.421 176.600 0.146 0.000 1.007 367 K CA -0.837 55.538 56.287 0.148 0.000 0.928 367 K CB 0.836 33.475 32.500 0.231 0.000 1.013 367 K HN 0.367 nan 8.250 nan 0.000 0.473 368 R N 1.893 122.463 120.500 0.116 0.000 2.210 368 R HA 0.148 4.488 4.340 -0.001 0.000 0.338 368 R C -0.520 175.860 176.300 0.133 0.000 1.062 368 R CA -0.339 55.832 56.100 0.119 0.000 0.902 368 R CB -0.121 30.220 30.300 0.067 0.000 1.050 368 R HN 0.323 nan 8.270 nan 0.000 0.461 369 I N 4.448 125.128 120.570 0.183 0.000 2.347 369 I HA 0.105 4.275 4.170 -0.001 0.000 0.294 369 I C 0.140 176.377 176.117 0.200 0.000 1.090 369 I CA 0.256 61.694 61.300 0.230 0.000 1.314 369 I CB 0.901 39.043 38.000 0.238 0.000 1.423 369 I HN 0.568 nan 8.210 nan 0.000 0.503 370 Q N 4.774 124.688 119.800 0.191 0.000 2.235 370 Q HA 0.469 4.808 4.340 -0.001 0.000 0.256 370 Q C -0.676 175.554 176.000 0.384 0.000 0.951 370 Q CA -0.672 55.243 55.803 0.187 0.000 0.890 370 Q CB 1.383 30.069 28.738 -0.087 0.000 1.279 370 Q HN 0.499 nan 8.270 nan 0.000 0.444 371 Q N 1.341 121.315 119.800 0.291 0.000 2.230 371 Q HA 0.785 5.125 4.340 -0.001 0.000 0.253 371 Q C -1.710 174.475 176.000 0.308 0.000 0.919 371 Q CA -0.141 55.825 55.803 0.271 0.000 0.908 371 Q CB 1.486 30.276 28.738 0.087 0.000 1.245 371 Q HN 0.713 nan 8.270 nan 0.000 0.437 372 A N 3.608 126.613 122.820 0.309 0.000 2.583 372 A HA 0.828 5.147 4.320 -0.001 0.000 0.289 372 A C -1.537 176.161 177.584 0.190 0.000 1.151 372 A CA -0.713 51.483 52.037 0.265 0.000 0.695 372 A CB 1.292 20.498 19.000 0.343 0.000 1.290 372 A HN 0.682 nan 8.150 nan 0.000 0.419 373 I N 0.790 121.457 120.570 0.161 0.000 2.534 373 I HA 0.331 4.501 4.170 -0.001 0.000 0.286 373 I C -1.377 174.823 176.117 0.139 0.000 1.094 373 I CA -0.484 60.928 61.300 0.186 0.000 1.055 373 I CB 1.841 39.972 38.000 0.217 0.000 1.225 373 I HN 0.548 nan 8.210 nan 0.000 0.435 374 L N 6.958 128.260 121.223 0.132 0.000 2.295 374 L HA 0.652 4.991 4.340 -0.001 0.000 0.285 374 L C 0.016 176.833 176.870 -0.088 0.000 1.035 374 L CA 0.218 55.067 54.840 0.015 0.000 0.806 374 L CB 1.647 43.742 42.059 0.060 0.000 1.214 374 L HN 0.653 nan 8.230 nan 0.000 0.426 375 S N 5.829 121.320 115.700 -0.349 0.000 2.502 375 S HA 0.812 5.282 4.470 -0.001 0.000 0.304 375 S C -0.643 173.641 174.600 -0.527 0.000 1.097 375 S CA -0.693 57.038 58.200 -0.781 0.000 1.045 375 S CB 0.885 63.055 63.200 -1.716 0.000 1.019 375 S HN 0.553 nan 8.310 nan 0.000 0.481 376 I N 2.266 122.555 120.570 -0.469 0.000 2.608 376 I HA 0.451 4.620 4.170 -0.001 0.000 0.295 376 I C -0.095 175.868 176.117 -0.256 0.000 1.049 376 I CA -0.963 60.140 61.300 -0.328 0.000 1.063 376 I CB 2.248 40.003 38.000 -0.409 0.000 1.248 376 I HN 0.674 nan 8.210 nan 0.000 0.424 377 K N 4.725 125.034 120.400 -0.151 0.000 2.379 377 K HA 0.281 4.600 4.320 -0.001 0.000 0.284 377 K C -0.855 175.769 176.600 0.041 0.000 1.044 377 K CA -0.353 55.897 56.287 -0.062 0.000 0.974 377 K CB 0.826 33.302 32.500 -0.040 0.000 0.962 377 K HN 0.420 nan 8.250 nan 0.000 0.474 378 V N 5.270 125.254 119.914 0.117 0.000 2.397 378 V HA 0.084 4.204 4.120 -0.001 0.000 0.262 378 V C 0.210 176.377 176.094 0.122 0.000 1.047 378 V CA 0.154 62.563 62.300 0.183 0.000 1.003 378 V CB -0.042 31.975 31.823 0.322 0.000 1.037 378 V HN 0.961 nan 8.190 nan 0.000 0.480 379 S N 2.482 118.231 115.700 0.082 0.000 2.776 379 S HA 0.353 4.823 4.470 -0.001 0.000 0.292 379 S C 0.798 175.400 174.600 0.003 0.000 1.187 379 S CA 0.058 58.282 58.200 0.039 0.000 0.834 379 S CB 1.671 64.888 63.200 0.029 0.000 1.199 379 S HN 0.707 nan 8.310 nan 0.000 0.514 380 T N -0.790 113.752 114.554 -0.020 0.000 3.160 380 T HA 0.228 4.578 4.350 -0.001 0.000 0.257 380 T C 0.352 175.005 174.700 -0.079 0.000 1.147 380 T CA 0.267 62.332 62.100 -0.058 0.000 1.064 380 T CB -0.534 68.299 68.868 -0.058 0.000 0.949 380 T HN 0.453 nan 8.240 nan 0.000 0.526 381 S N 1.586 117.257 115.700 -0.048 0.000 2.498 381 S HA 0.552 5.022 4.470 -0.001 0.000 0.324 381 S C -0.165 174.421 174.600 -0.024 0.000 1.071 381 S CA -0.819 57.352 58.200 -0.050 0.000 1.113 381 S CB 0.802 63.983 63.200 -0.031 0.000 0.976 381 S HN 0.352 nan 8.310 nan 0.000 0.462 382 L N 2.373 123.557 121.223 -0.066 0.000 2.426 382 L HA 0.430 4.769 4.340 -0.001 0.000 0.271 382 L C 1.402 178.332 176.870 0.100 0.000 1.169 382 L CA 0.356 55.161 54.840 -0.057 0.000 0.836 382 L CB 0.180 42.079 42.059 -0.266 0.000 1.112 382 L HN 0.969 nan 8.230 nan 0.000 0.465 383 G N 1.483 110.531 108.800 0.413 0.000 2.143 383 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.248 383 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.248 383 G C 0.206 175.145 174.900 0.065 0.000 0.991 383 G CA 0.128 45.358 45.100 0.217 0.000 0.689 383 G HN 0.696 nan 8.290 nan 0.000 0.522 384 E N 0.703 120.939 120.200 0.060 0.000 2.299 384 E HA 0.371 4.720 4.350 -0.001 0.000 0.272 384 E C 0.571 177.151 176.600 -0.033 0.000 1.043 384 E CA 0.207 56.610 56.400 0.006 0.000 0.895 384 E CB 0.136 29.842 29.700 0.010 0.000 1.011 384 E HN 0.267 nan 8.360 nan 0.000 0.432 385 D N 3.911 124.285 120.400 -0.044 0.000 2.812 385 D HA -0.119 4.521 4.640 -0.001 0.000 0.237 385 D C -2.421 173.815 176.300 -0.107 0.000 1.162 385 D CA 0.169 54.129 54.000 -0.067 0.000 0.740 385 D CB -0.117 40.645 40.800 -0.063 0.000 1.000 385 D HN 0.251 nan 8.370 nan 0.000 0.416 386 P HA 0.237 nan 4.420 nan 0.000 0.280 386 P C -0.554 176.654 177.300 -0.154 0.000 1.244 386 P CA -0.428 62.586 63.100 -0.142 0.000 0.784 386 P CB 1.469 33.104 31.700 -0.108 0.000 0.913 387 V N 4.845 124.644 119.914 -0.191 0.000 2.525 387 V HA 0.221 4.340 4.120 -0.001 0.000 0.299 387 V C 0.001 175.990 176.094 -0.175 0.000 1.034 387 V CA -0.784 61.414 62.300 -0.170 0.000 0.863 387 V CB 1.836 33.569 31.823 -0.150 0.000 0.999 387 V HN 0.418 nan 8.190 nan 0.000 0.423 388 L N 4.838 125.951 121.223 -0.183 0.000 2.289 388 L HA 0.728 5.068 4.340 -0.001 0.000 0.285 388 L C 0.224 177.059 176.870 -0.059 0.000 1.049 388 L CA 0.814 55.545 54.840 -0.181 0.000 0.804 388 L CB 1.750 43.585 42.059 -0.374 0.000 1.195 388 L HN 0.730 nan 8.230 nan 0.000 0.428 389 T N 4.445 119.006 114.554 0.013 0.000 2.792 389 T HA 0.583 4.932 4.350 -0.001 0.000 0.280 389 T C -0.879 173.880 174.700 0.099 0.000 0.990 389 T CA -0.383 61.755 62.100 0.063 0.000 0.960 389 T CB 1.368 70.299 68.868 0.106 0.000 0.939 389 T HN 0.310 nan 8.240 nan 0.000 0.439 390 V N 6.421 126.394 119.914 0.098 0.000 2.325 390 V HA 0.368 4.488 4.120 -0.001 0.000 0.280 390 V C -1.983 174.155 176.094 0.073 0.000 1.016 390 V CA -1.822 60.556 62.300 0.130 0.000 0.818 390 V CB 0.967 32.884 31.823 0.157 0.000 1.019 390 V HN 0.731 nan 8.190 nan 0.000 0.434 391 P HA 0.278 nan 4.420 nan 0.000 0.271 391 P C -2.652 174.665 177.300 0.028 0.000 1.216 391 P CA -1.461 61.649 63.100 0.017 0.000 0.776 391 P CB 0.599 32.285 31.700 -0.023 0.000 0.881 392 P HA 0.034 nan 4.420 nan 0.000 0.268 392 P C 0.292 177.614 177.300 0.037 0.000 1.204 392 P CA -0.050 63.059 63.100 0.017 0.000 0.768 392 P CB 0.472 32.172 31.700 -0.001 0.000 0.842 393 N N 1.045 119.774 118.700 0.049 0.000 2.575 393 N HA -0.058 4.682 4.740 -0.001 0.000 0.192 393 N C 1.311 176.841 175.510 0.033 0.000 1.200 393 N CA 0.745 53.863 53.050 0.113 0.000 0.897 393 N CB -0.556 37.999 38.487 0.113 0.000 0.990 393 N HN 0.527 nan 8.380 nan 0.000 0.449 394 T N -3.724 110.813 114.554 -0.029 0.000 3.085 394 T HA 0.026 4.375 4.350 -0.001 0.000 0.263 394 T C 1.647 176.317 174.700 -0.051 0.000 1.127 394 T CA 0.480 62.515 62.100 -0.108 0.000 1.103 394 T CB 0.142 68.949 68.868 -0.101 0.000 0.921 394 T HN 0.055 nan 8.240 nan 0.000 0.510 395 V N 1.196 121.149 119.914 0.065 0.000 3.058 395 V HA 0.264 4.383 4.120 -0.001 0.000 0.233 395 V C 0.593 176.914 176.094 0.379 0.000 1.255 395 V CA 0.872 63.295 62.300 0.206 0.000 1.267 395 V CB 0.424 32.346 31.823 0.164 0.000 1.049 395 V HN 0.627 nan 8.190 nan 0.000 0.486 396 T N 0.863 115.550 114.554 0.221 0.000 2.856 396 T HA 0.586 4.936 4.350 -0.001 0.000 0.292 396 T C -0.236 174.619 174.700 0.259 0.000 0.980 396 T CA -0.407 61.788 62.100 0.159 0.000 1.091 396 T CB 1.628 70.451 68.868 -0.074 0.000 0.936 396 T HN 0.171 nan 8.240 nan 0.000 0.503 397 L N 1.974 123.334 121.223 0.228 0.000 2.540 397 L HA 0.392 4.732 4.340 -0.001 0.000 0.215 397 L C 1.061 177.791 176.870 -0.234 0.000 1.204 397 L CA -0.739 54.114 54.840 0.021 0.000 0.841 397 L CB 0.007 42.064 42.059 -0.003 0.000 1.420 397 L HN 0.858 nan 8.230 nan 0.000 0.519 398 M N 0.475 119.769 119.600 -0.510 0.000 2.251 398 M HA 0.163 4.642 4.480 -0.001 0.000 0.343 398 M C 0.546 176.782 176.300 -0.107 0.000 1.245 398 M CA 0.183 55.235 55.300 -0.412 0.000 1.061 398 M CB 0.057 32.463 32.600 -0.323 0.000 1.723 398 M HN 0.610 nan 8.290 nan 0.000 0.449 399 G N 3.776 112.597 108.800 0.035 0.000 2.368 399 G HA2 0.401 4.360 3.960 -0.001 0.000 0.233 399 G HA3 0.401 4.360 3.960 -0.001 0.000 0.233 399 G C -0.588 174.394 174.900 0.136 0.000 1.267 399 G CA 0.117 45.316 45.100 0.164 0.000 0.873 399 G HN 1.126 nan 8.290 nan 0.000 0.539 400 A N 1.819 124.596 122.820 -0.071 0.000 2.536 400 A HA 0.676 4.995 4.320 -0.001 0.000 0.293 400 A C -0.202 176.810 177.584 -0.954 0.000 1.119 400 A CA -0.761 50.982 52.037 -0.491 0.000 0.654 400 A CB 0.572 19.406 19.000 -0.277 0.000 1.291 400 A HN 0.687 nan 8.150 nan 0.000 0.439 401 E N -0.639 118.977 120.200 -0.974 0.000 2.438 401 E HA 0.380 4.730 4.350 -0.001 0.000 0.261 401 E C 0.484 176.968 176.600 -0.195 0.000 1.103 401 E CA 1.068 57.156 56.400 -0.521 0.000 0.959 401 E CB 0.597 30.230 29.700 -0.112 0.000 0.958 401 E HN 0.993 nan 8.360 nan 0.000 0.447 402 G N 0.585 109.444 108.800 0.098 0.000 2.634 402 G HA2 0.555 4.515 3.960 -0.001 0.000 0.309 402 G HA3 0.555 4.515 3.960 -0.001 0.000 0.309 402 G C -1.472 173.693 174.900 0.441 0.000 1.299 402 G CA -0.739 44.462 45.100 0.168 0.000 0.798 402 G HN 0.438 nan 8.290 nan 0.000 0.490 403 R N -0.774 119.967 120.500 0.402 0.000 2.604 403 R HA 0.416 4.755 4.340 -0.001 0.000 0.261 403 R C -1.766 174.733 176.300 0.332 0.000 1.080 403 R CA -0.730 55.619 56.100 0.414 0.000 0.917 403 R CB 1.435 32.046 30.300 0.519 0.000 1.252 403 R HN 0.378 nan 8.270 nan 0.000 0.456 404 I N 5.753 126.489 120.570 0.277 0.000 2.307 404 I HA 0.292 4.461 4.170 -0.001 0.000 0.289 404 I C -0.437 175.828 176.117 0.246 0.000 1.021 404 I CA -0.646 60.789 61.300 0.225 0.000 1.224 404 I CB 0.794 38.885 38.000 0.152 0.000 1.376 404 I HN 0.462 nan 8.210 nan 0.000 0.470 405 L N 5.997 127.404 121.223 0.306 0.000 2.334 405 L HA 0.559 4.898 4.340 -0.001 0.000 0.275 405 L C 0.505 177.582 176.870 0.345 0.000 1.036 405 L CA -0.039 55.007 54.840 0.342 0.000 0.807 405 L CB 1.561 43.833 42.059 0.356 0.000 1.231 405 L HN 0.441 nan 8.230 nan 0.000 0.438 406 T N 1.885 116.627 114.554 0.313 0.000 2.864 406 T HA 0.578 4.928 4.350 -0.001 0.000 0.299 406 T C -0.844 173.977 174.700 0.202 0.000 1.011 406 T CA -0.380 61.877 62.100 0.262 0.000 0.975 406 T CB 1.109 70.148 68.868 0.285 0.000 0.962 406 T HN 0.203 nan 8.240 nan 0.000 0.448 407 V N 3.442 123.448 119.914 0.153 0.000 2.409 407 V HA 0.757 4.876 4.120 -0.001 0.000 0.290 407 V C 0.944 177.011 176.094 -0.044 0.000 1.017 407 V CA 0.173 62.553 62.300 0.135 0.000 0.841 407 V CB 0.599 32.570 31.823 0.246 0.000 1.003 407 V HN 1.204 nan 8.190 nan 0.000 0.426 408 G N 5.228 113.966 108.800 -0.104 0.000 2.523 408 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.271 408 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.271 408 G C 0.888 175.649 174.900 -0.233 0.000 1.146 408 G CA 0.869 45.836 45.100 -0.221 0.000 0.961 408 G HN 1.353 nan 8.290 nan 0.000 0.549 409 T N -1.748 112.615 114.554 -0.318 0.000 3.069 409 T HA 0.579 4.929 4.350 -0.001 0.000 0.252 409 T C 1.004 175.399 174.700 -0.508 0.000 1.053 409 T CA 1.213 63.111 62.100 -0.336 0.000 0.964 409 T CB 0.279 68.993 68.868 -0.257 0.000 1.005 409 T HN 0.822 nan 8.240 nan 0.000 0.532 410 S N 1.615 117.028 115.700 -0.478 0.000 2.610 410 S HA 0.501 4.970 4.470 -0.001 0.000 0.273 410 S C -0.674 173.404 174.600 -0.870 0.000 1.274 410 S CA -0.687 57.156 58.200 -0.594 0.000 1.023 410 S CB 0.453 63.442 63.200 -0.351 0.000 0.962 410 S HN 0.458 nan 8.310 nan 0.000 0.523 411 H N 0.544 119.226 119.070 -0.646 0.000 2.690 411 H HA 0.617 5.172 4.556 -0.001 0.000 0.368 411 H C -1.206 173.687 175.328 -0.725 0.000 1.150 411 H CA -0.481 55.263 56.048 -0.507 0.000 1.174 411 H CB 1.217 30.783 29.762 -0.326 0.000 1.684 411 H HN 0.463 nan 8.280 nan 0.000 0.538 412 F N 0.591 120.656 119.950 0.192 0.000 2.643 412 F HA 0.364 4.890 4.527 -0.001 0.000 0.314 412 F C -0.738 175.172 175.800 0.184 0.000 1.096 412 F CA -1.025 57.087 58.000 0.187 0.000 0.953 412 F CB 1.761 40.851 39.000 0.150 0.000 1.345 412 F HN 0.224 nan 8.300 nan 0.000 0.468 413 L N 2.326 123.814 121.223 0.442 0.000 2.372 413 L HA 0.517 4.857 4.340 -0.001 0.000 0.274 413 L C -1.628 175.476 176.870 0.391 0.000 0.988 413 L CA -0.625 54.412 54.840 0.329 0.000 0.833 413 L CB 0.913 43.088 42.059 0.193 0.000 1.236 413 L HN 0.539 nan 8.230 nan 0.000 0.410 414 Y N 4.129 124.542 120.300 0.189 0.000 2.299 414 Y HA 0.562 5.112 4.550 -0.001 0.000 0.326 414 Y C -0.596 175.349 175.900 0.075 0.000 1.164 414 Y CA -0.196 57.956 58.100 0.086 0.000 1.234 414 Y CB 0.993 39.437 38.460 -0.028 0.000 1.219 414 Y HN 0.793 nan 8.280 nan 0.000 0.497 415 Q N 6.962 126.347 119.800 -0.692 0.000 2.310 415 Q HA 0.303 4.642 4.340 -0.001 0.000 0.270 415 Q C -0.817 174.557 176.000 -1.044 0.000 1.025 415 Q CA -1.026 54.393 55.803 -0.639 0.000 0.772 415 Q CB 1.230 29.901 28.738 -0.112 0.000 1.253 415 Q HN 0.935 nan 8.270 nan 0.000 0.450 416 R N 1.874 121.799 120.500 -0.958 0.000 2.697 416 R HA 0.050 4.390 4.340 -0.001 0.000 0.265 416 R C 0.142 176.234 176.300 -0.346 0.000 1.009 416 R CA 0.857 56.570 56.100 -0.645 0.000 1.099 416 R CB 0.310 30.390 30.300 -0.367 0.000 0.965 416 R HN 0.769 nan 8.270 nan 0.000 0.428 417 G N 2.230 110.899 108.800 -0.219 0.000 3.343 417 G HA2 0.066 4.025 3.960 -0.001 0.000 0.264 417 G HA3 0.066 4.025 3.960 -0.001 0.000 0.264 417 G C 0.359 175.210 174.900 -0.082 0.000 0.884 417 G CA -0.481 44.548 45.100 -0.118 0.000 1.916 417 G HN 0.653 nan 8.290 nan 0.000 0.618 418 S N 0.222 115.870 115.700 -0.086 0.000 2.470 418 S HA 0.052 4.521 4.470 -0.001 0.000 0.225 418 S C 1.870 176.465 174.600 -0.008 0.000 1.006 418 S CA 0.260 58.441 58.200 -0.031 0.000 0.934 418 S CB 0.263 63.454 63.200 -0.015 0.000 0.778 418 S HN 0.513 nan 8.310 nan 0.000 0.517 419 S N 0.154 115.828 115.700 -0.044 0.000 2.397 419 S HA 0.269 4.739 4.470 -0.001 0.000 0.261 419 S C 1.248 175.859 174.600 0.017 0.000 1.151 419 S CA -0.292 57.894 58.200 -0.024 0.000 1.022 419 S CB -0.238 62.890 63.200 -0.120 0.000 1.187 419 S HN 0.451 nan 8.310 nan 0.000 0.473 420 Y N -0.070 120.279 120.300 0.082 0.000 2.457 420 Y HA 0.367 4.916 4.550 -0.001 0.000 0.292 420 Y C 0.502 176.492 175.900 0.151 0.000 1.125 420 Y CA -0.278 57.882 58.100 0.099 0.000 1.254 420 Y CB -0.492 38.025 38.460 0.096 0.000 1.012 420 Y HN 0.281 nan 8.280 nan 0.000 0.555 421 F N 1.701 121.378 119.950 -0.454 0.000 2.467 421 F HA 0.279 4.805 4.527 -0.001 0.000 0.362 421 F C 1.591 177.331 175.800 -0.100 0.000 1.090 421 F CA -0.361 57.508 58.000 -0.218 0.000 1.202 421 F CB 1.455 40.274 39.000 -0.302 0.000 1.113 421 F HN 0.086 nan 8.300 nan 0.000 0.541 422 S N 5.216 120.600 115.700 -0.527 0.000 2.412 422 S HA 0.262 4.731 4.470 -0.001 0.000 0.223 422 S C -2.020 172.347 174.600 -0.388 0.000 1.048 422 S CA -0.038 57.954 58.200 -0.347 0.000 0.954 422 S CB -0.570 62.498 63.200 -0.220 0.000 0.840 422 S HN 0.417 nan 8.310 nan 0.000 0.503 423 P HA 0.170 nan 4.420 nan 0.000 0.266 423 P C -1.033 176.190 177.300 -0.128 0.000 1.195 423 P CA 0.159 63.063 63.100 -0.326 0.000 0.768 423 P CB 0.364 31.850 31.700 -0.358 0.000 0.838 424 A N 3.799 126.518 122.820 -0.168 0.000 2.546 424 A HA 0.193 4.513 4.320 -0.001 0.000 0.243 424 A C -0.131 177.511 177.584 0.098 0.000 1.063 424 A CA 0.344 52.230 52.037 -0.252 0.000 0.757 424 A CB -0.781 17.651 19.000 -0.946 0.000 0.991 424 A HN 0.499 nan 8.150 nan 0.000 0.503 425 L N 2.257 123.537 121.223 0.096 0.000 2.331 425 L HA 0.625 4.964 4.340 -0.001 0.000 0.275 425 L C -0.381 176.563 176.870 0.122 0.000 1.022 425 L CA -0.306 54.549 54.840 0.026 0.000 0.812 425 L CB 1.582 43.564 42.059 -0.128 0.000 1.257 425 L HN 0.616 nan 8.230 nan 0.000 0.435 426 L N 3.044 124.309 121.223 0.070 0.000 2.568 426 L HA 0.356 4.695 4.340 -0.001 0.000 0.262 426 L C -1.397 175.633 176.870 0.266 0.000 0.980 426 L CA -0.474 54.503 54.840 0.228 0.000 0.882 426 L CB 1.291 43.446 42.059 0.161 0.000 1.198 426 L HN 0.419 nan 8.230 nan 0.000 0.425 427 Y N 3.299 123.740 120.300 0.234 0.000 2.436 427 Y HA 0.254 4.803 4.550 -0.001 0.000 0.343 427 Y C -1.957 174.128 175.900 0.309 0.000 1.008 427 Y CA -2.364 55.851 58.100 0.192 0.000 1.241 427 Y CB 0.365 38.878 38.460 0.089 0.000 1.153 427 Y HN 0.325 nan 8.280 nan 0.000 0.521 428 P HA -0.005 nan 4.420 nan 0.000 0.263 428 P C -0.413 177.065 177.300 0.295 0.000 1.195 428 P CA 0.259 63.592 63.100 0.389 0.000 0.762 428 P CB 0.427 32.322 31.700 0.324 0.000 0.799 429 M N 3.924 123.601 119.600 0.128 0.000 2.311 429 M HA 0.468 4.947 4.480 -0.001 0.000 0.325 429 M C -0.848 175.469 176.300 0.029 0.000 1.061 429 M CA -0.208 55.126 55.300 0.057 0.000 0.957 429 M CB 1.549 34.150 32.600 0.001 0.000 1.646 429 M HN 0.301 nan 8.290 nan 0.000 0.434 430 T N 1.931 116.495 114.554 0.018 0.000 2.861 430 T HA 0.652 5.002 4.350 -0.001 0.000 0.287 430 T C -0.972 173.658 174.700 -0.118 0.000 1.003 430 T CA -0.847 61.261 62.100 0.013 0.000 0.977 430 T CB 1.759 70.699 68.868 0.120 0.000 0.996 430 T HN 0.610 nan 8.240 nan 0.000 0.448 431 V N 2.222 122.021 119.914 -0.192 0.000 2.667 431 V HA 0.911 5.030 4.120 -0.001 0.000 0.308 431 V C -0.775 175.263 176.094 -0.094 0.000 1.048 431 V CA -0.300 61.834 62.300 -0.277 0.000 0.928 431 V CB 1.909 33.337 31.823 -0.659 0.000 1.004 431 V HN 1.432 nan 8.190 nan 0.000 0.444 432 S N 5.596 121.286 115.700 -0.016 0.000 2.720 432 S HA 0.504 4.973 4.470 -0.001 0.000 0.278 432 S C -0.132 174.512 174.600 0.072 0.000 1.172 432 S CA -0.176 58.040 58.200 0.026 0.000 1.019 432 S CB 1.156 64.370 63.200 0.023 0.000 1.049 432 S HN 1.247 nan 8.310 nan 0.000 0.483 433 N N 2.616 121.360 118.700 0.075 0.000 1.584 433 N HA -0.235 4.504 4.740 -0.001 0.000 0.165 433 N C 0.188 175.785 175.510 0.144 0.000 0.759 433 N CA 1.816 54.915 53.050 0.081 0.000 1.144 433 N CB -1.018 37.502 38.487 0.054 0.000 1.365 433 N HN 0.807 nan 8.380 nan 0.000 0.454 434 K N 0.809 121.281 120.400 0.120 0.000 2.374 434 K HA 0.161 4.480 4.320 -0.001 0.000 0.202 434 K C 0.215 176.925 176.600 0.184 0.000 1.040 434 K CA 0.405 56.743 56.287 0.086 0.000 1.085 434 K CB 1.083 33.555 32.500 -0.047 0.000 0.873 434 K HN 0.597 nan 8.250 nan 0.000 0.539 435 T N -1.782 112.920 114.554 0.248 0.000 2.937 435 T HA 0.784 5.134 4.350 -0.001 0.000 0.283 435 T C -0.149 174.708 174.700 0.261 0.000 1.012 435 T CA -0.951 61.294 62.100 0.241 0.000 0.997 435 T CB 2.047 70.978 68.868 0.105 0.000 1.136 435 T HN 0.025 nan 8.240 nan 0.000 0.551 436 A N 0.296 123.217 122.820 0.169 0.000 2.435 436 A HA 0.853 5.173 4.320 -0.001 0.000 0.296 436 A C -0.429 177.140 177.584 -0.026 0.000 1.147 436 A CA -0.928 51.112 52.037 0.005 0.000 0.775 436 A CB 1.495 20.486 19.000 -0.014 0.000 1.340 436 A HN 0.937 nan 8.150 nan 0.000 0.427 437 T N 1.125 115.625 114.554 -0.090 0.000 2.991 437 T HA 0.516 4.866 4.350 -0.001 0.000 0.303 437 T C -0.700 173.829 174.700 -0.285 0.000 1.015 437 T CA -0.238 61.768 62.100 -0.156 0.000 1.007 437 T CB 0.747 69.533 68.868 -0.136 0.000 1.034 437 T HN 0.504 nan 8.240 nan 0.000 0.446 438 L N 3.235 124.279 121.223 -0.298 0.000 2.387 438 L HA 0.672 5.012 4.340 -0.001 0.000 0.266 438 L C 0.172 176.762 176.870 -0.467 0.000 1.059 438 L CA -1.081 53.610 54.840 -0.249 0.000 0.801 438 L CB 1.031 43.032 42.059 -0.095 0.000 1.223 438 L HN 0.595 nan 8.230 nan 0.000 0.456 439 H N -0.612 118.550 119.070 0.154 0.000 2.941 439 H HA 0.263 4.818 4.556 -0.001 0.000 0.344 439 H C -0.740 174.648 175.328 0.101 0.000 1.235 439 H CA -0.933 55.175 56.048 0.100 0.000 1.149 439 H CB 1.848 31.634 29.762 0.040 0.000 1.885 439 H HN 0.423 nan 8.280 nan 0.000 0.558 440 S N 4.161 119.955 115.700 0.156 0.000 2.737 440 S HA 0.006 4.476 4.470 -0.001 0.000 0.315 440 S C -1.971 172.498 174.600 -0.218 0.000 1.236 440 S CA -0.674 57.526 58.200 0.001 0.000 1.093 440 S CB -0.247 62.949 63.200 -0.007 0.000 0.832 440 S HN 0.336 nan 8.310 nan 0.000 0.507 441 P HA 0.062 nan 4.420 nan 0.000 0.269 441 P C -0.857 176.138 177.300 -0.509 0.000 1.215 441 P CA -0.192 62.519 63.100 -0.648 0.000 0.780 441 P CB 0.381 31.283 31.700 -1.330 0.000 0.898 442 Y N 0.396 120.511 120.300 -0.308 0.000 2.299 442 Y HA 0.336 4.885 4.550 -0.001 0.000 0.326 442 Y C 1.453 177.068 175.900 -0.476 0.000 1.164 442 Y CA 0.475 58.362 58.100 -0.356 0.000 1.234 442 Y CB 0.924 39.240 38.460 -0.239 0.000 1.219 442 Y HN 0.336 nan 8.280 nan 0.000 0.497 443 T N -0.378 113.896 114.554 -0.467 0.000 2.887 443 T HA 0.679 5.029 4.350 -0.001 0.000 0.288 443 T C -1.135 173.163 174.700 -0.668 0.000 1.021 443 T CA -0.842 61.072 62.100 -0.309 0.000 1.000 443 T CB 0.956 69.833 68.868 0.015 0.000 1.034 443 T HN 0.288 nan 8.240 nan 0.000 0.467 444 F N 2.019 121.983 119.950 0.023 0.000 2.564 444 F HA 0.443 4.970 4.527 -0.001 0.000 0.368 444 F C 1.313 177.135 175.800 0.037 0.000 1.127 444 F CA -1.256 56.762 58.000 0.030 0.000 1.170 444 F CB 0.657 39.664 39.000 0.012 0.000 1.397 444 F HN 0.577 nan 8.300 nan 0.000 0.493 445 N N 1.882 120.655 118.700 0.122 0.000 2.184 445 N HA -0.243 4.496 4.740 -0.001 0.000 0.190 445 N C 1.953 177.554 175.510 0.150 0.000 1.011 445 N CA 1.830 54.947 53.050 0.112 0.000 0.867 445 N CB 0.201 38.777 38.487 0.148 0.000 0.993 445 N HN 0.637 nan 8.380 nan 0.000 0.433 446 A N -1.279 121.689 122.820 0.246 0.000 2.178 446 A HA 0.083 4.402 4.320 -0.001 0.000 0.211 446 A C 0.477 178.245 177.584 0.306 0.000 1.157 446 A CA -0.039 52.173 52.037 0.292 0.000 0.780 446 A CB -0.219 18.991 19.000 0.349 0.000 0.828 446 A HN 0.294 nan 8.150 nan 0.000 0.476 447 F N 3.185 123.084 119.950 -0.084 0.000 2.605 447 F HA 0.303 4.830 4.527 -0.001 0.000 0.352 447 F C 0.864 176.512 175.800 -0.254 0.000 1.236 447 F CA -0.718 56.966 58.000 -0.527 0.000 1.267 447 F CB -0.639 37.751 39.000 -1.016 0.000 1.632 447 F HN 0.134 nan 8.300 nan 0.000 0.639 448 T N 2.374 117.032 114.554 0.174 0.000 2.927 448 T HA 0.702 5.052 4.350 -0.001 0.000 0.281 448 T C -0.149 174.606 174.700 0.092 0.000 0.998 448 T CA -0.999 61.139 62.100 0.065 0.000 1.019 448 T CB 2.135 71.025 68.868 0.036 0.000 1.061 448 T HN 0.506 nan 8.240 nan 0.000 0.518 449 R N 0.827 121.342 120.500 0.025 0.000 2.686 449 R HA 0.493 4.833 4.340 -0.001 0.000 0.283 449 R C -3.395 172.924 176.300 0.032 0.000 0.978 449 R CA -2.614 53.510 56.100 0.040 0.000 0.897 449 R CB 0.713 31.018 30.300 0.008 0.000 1.192 449 R HN 0.481 nan 8.270 nan 0.000 0.457 450 P HA 0.242 nan 4.420 nan 0.000 0.268 450 P C -0.326 177.002 177.300 0.047 0.000 1.205 450 P CA 0.224 63.355 63.100 0.052 0.000 0.771 450 P CB 0.986 32.726 31.700 0.067 0.000 0.858 451 G N 1.100 109.925 108.800 0.042 0.000 2.727 451 G HA2 0.548 4.508 3.960 -0.001 0.000 0.289 451 G HA3 0.548 4.508 3.960 -0.001 0.000 0.289 451 G C -1.119 173.806 174.900 0.042 0.000 1.418 451 G CA -0.614 44.511 45.100 0.041 0.000 0.818 451 G HN 0.580 nan 8.290 nan 0.000 0.486 452 S N -0.548 115.176 115.700 0.041 0.000 2.525 452 S HA 0.633 5.102 4.470 -0.001 0.000 0.290 452 S C 0.328 174.950 174.600 0.038 0.000 1.152 452 S CA -0.676 57.546 58.200 0.037 0.000 1.072 452 S CB 1.102 64.321 63.200 0.032 0.000 1.027 452 S HN 0.596 nan 8.310 nan 0.000 0.500 453 I N 3.246 123.837 120.570 0.035 0.000 2.919 453 I HA 0.040 4.209 4.170 -0.001 0.000 0.303 453 I C -0.926 175.214 176.117 0.038 0.000 1.221 453 I CA -0.904 60.419 61.300 0.037 0.000 1.444 453 I CB 0.345 38.365 38.000 0.032 0.000 1.331 453 I HN 0.670 nan 8.210 nan 0.000 0.572 454 P HA 0.117 nan 4.420 nan 0.000 0.257 454 P C 0.110 177.449 177.300 0.066 0.000 1.325 454 P CA 0.131 63.262 63.100 0.052 0.000 0.850 454 P CB -0.058 31.673 31.700 0.052 0.000 1.324 455 c N 1.895 120.536 118.600 0.068 0.000 2.306 455 c HA 0.186 4.756 4.570 -0.001 0.000 0.341 455 c C 1.279 175.401 174.090 0.053 0.000 1.381 455 c CA -0.683 55.694 56.329 0.081 0.000 1.784 455 c CB -1.706 40.858 42.510 0.090 0.000 2.555 455 c HN 0.375 nan 8.230 nan 0.000 0.565 456 Q N 1.069 120.897 119.800 0.045 0.000 2.407 456 Q HA 0.394 4.734 4.340 -0.001 0.000 0.214 456 Q C 1.279 177.292 176.000 0.023 0.000 1.043 456 Q CA 0.493 56.316 55.803 0.035 0.000 0.983 456 Q CB 0.424 29.183 28.738 0.035 0.000 1.211 456 Q HN 0.239 nan 8.270 nan 0.000 0.564 457 A N 1.408 124.240 122.820 0.020 0.000 1.927 457 A HA -0.237 4.083 4.320 -0.001 0.000 0.220 457 A C 1.990 179.574 177.584 -0.000 0.000 1.185 457 A CA 2.687 54.729 52.037 0.009 0.000 0.639 457 A CB -1.027 17.988 19.000 0.026 0.000 0.820 457 A HN 0.884 nan 8.150 nan 0.000 0.451 458 S N -0.585 115.124 115.700 0.015 0.000 2.631 458 S HA 0.566 5.035 4.470 -0.001 0.000 0.217 458 S C 0.798 175.411 174.600 0.021 0.000 0.958 458 S CA 0.185 58.395 58.200 0.017 0.000 0.920 458 S CB -0.745 62.470 63.200 0.025 0.000 0.776 458 S HN 0.908 nan 8.310 nan 0.000 0.517 459 A N 2.520 125.355 122.820 0.025 0.000 2.520 459 A HA 0.422 4.741 4.320 -0.001 0.000 0.235 459 A C 1.275 178.895 177.584 0.061 0.000 1.065 459 A CA -0.149 51.918 52.037 0.051 0.000 0.764 459 A CB 0.169 19.214 19.000 0.075 0.000 1.002 459 A HN 0.756 nan 8.150 nan 0.000 0.502 460 R N -0.163 120.388 120.500 0.086 0.000 2.582 460 R HA 0.266 4.606 4.340 -0.001 0.000 0.285 460 R C -0.421 175.955 176.300 0.126 0.000 0.940 460 R CA -0.013 56.151 56.100 0.107 0.000 1.072 460 R CB -0.317 30.027 30.300 0.073 0.000 1.527 460 R HN 0.478 nan 8.270 nan 0.000 0.538 461 c N 2.398 121.049 118.600 0.085 0.000 2.435 461 c HA 0.583 5.152 4.570 -0.001 0.000 0.333 461 c C -2.453 171.550 174.090 -0.145 0.000 1.202 461 c CA -1.900 54.425 56.329 -0.006 0.000 1.830 461 c CB 2.061 44.561 42.510 -0.017 0.000 2.326 461 c HN 0.181 nan 8.230 nan 0.000 0.507 462 P HA 0.224 nan 4.420 nan 0.000 0.266 462 P C -0.693 176.282 177.300 -0.540 0.000 1.195 462 P CA 0.626 63.053 63.100 -1.122 0.000 0.768 462 P CB 0.322 31.470 31.700 -0.921 0.000 0.838 463 N N -0.364 118.135 118.700 -0.336 0.000 2.961 463 N HA 0.317 5.056 4.740 -0.001 0.000 0.245 463 N C -1.581 173.971 175.510 0.070 0.000 1.404 463 N CA -0.666 52.334 53.050 -0.084 0.000 0.880 463 N CB 1.178 39.659 38.487 -0.010 0.000 1.461 463 N HN 0.196 nan 8.380 nan 0.000 0.510 464 S N 0.738 116.466 115.700 0.047 0.000 2.452 464 S HA 0.740 5.210 4.470 -0.001 0.000 0.284 464 S C -0.578 174.062 174.600 0.066 0.000 1.171 464 S CA -0.241 58.003 58.200 0.074 0.000 1.064 464 S CB -0.993 62.237 63.200 0.049 0.000 0.967 464 S HN 0.595 nan 8.310 nan 0.000 0.484 465 c N 2.077 120.722 118.600 0.075 0.000 3.231 465 c HA 0.734 5.303 4.570 -0.001 0.000 0.343 465 c C -1.324 172.795 174.090 0.047 0.000 1.349 465 c CA -0.823 55.536 56.329 0.050 0.000 1.209 465 c CB 0.409 42.955 42.510 0.061 0.000 1.475 465 c HN 0.543 nan 8.230 nan 0.000 0.460 466 V N 1.564 121.494 119.914 0.028 0.000 2.516 466 V HA 0.695 4.814 4.120 -0.001 0.000 0.271 466 V C 0.172 176.292 176.094 0.042 0.000 0.992 466 V CA 0.818 63.147 62.300 0.048 0.000 0.857 466 V CB 0.511 32.367 31.823 0.055 0.000 1.047 466 V HN 1.336 nan 8.190 nan 0.000 0.455 467 T N 2.182 116.766 114.554 0.049 0.000 2.574 467 T HA 0.861 5.211 4.350 -0.001 0.000 0.224 467 T C 0.476 175.206 174.700 0.049 0.000 0.792 467 T CA 1.038 63.169 62.100 0.051 0.000 1.317 467 T CB 1.165 70.059 68.868 0.043 0.000 1.590 467 T HN 1.910 nan 8.240 nan 0.000 0.456 468 G N -0.030 108.797 108.800 0.045 0.000 2.632 468 G HA2 0.157 4.117 3.960 -0.001 0.000 0.224 468 G HA3 0.157 4.117 3.960 -0.001 0.000 0.224 468 G C -0.447 174.486 174.900 0.055 0.000 1.341 468 G CA 0.060 45.179 45.100 0.030 0.000 0.880 468 G HN 1.729 nan 8.290 nan 0.000 0.566 469 V N -1.249 118.678 119.914 0.021 0.000 3.236 469 V HA 0.583 4.703 4.120 -0.001 0.000 0.287 469 V C -1.376 174.660 176.094 -0.098 0.000 1.491 469 V CA -0.459 61.857 62.300 0.027 0.000 1.037 469 V CB 1.896 33.792 31.823 0.121 0.000 1.160 469 V HN 1.827 nan 8.190 nan 0.000 0.453 470 Y N 4.280 124.270 120.300 -0.517 0.000 2.539 470 Y HA 0.633 5.182 4.550 -0.001 0.000 0.352 470 Y C 0.443 176.233 175.900 -0.184 0.000 1.004 470 Y CA 0.526 58.349 58.100 -0.461 0.000 1.278 470 Y CB 0.781 38.653 38.460 -0.979 0.000 1.136 470 Y HN 0.748 nan 8.280 nan 0.000 0.528 471 T N 3.163 117.578 114.554 -0.232 0.000 3.078 471 T HA 0.301 4.650 4.350 -0.001 0.000 0.328 471 T C -1.092 173.244 174.700 -0.606 0.000 0.987 471 T CA -1.071 60.944 62.100 -0.142 0.000 1.049 471 T CB 0.418 69.326 68.868 0.067 0.000 1.011 471 T HN 0.579 nan 8.240 nan 0.000 0.463 472 D N 2.549 122.473 120.400 -0.792 0.000 2.348 472 D HA 0.596 5.235 4.640 -0.001 0.000 0.249 472 D C -2.757 173.154 176.300 -0.648 0.000 1.110 472 D CA -2.249 50.940 54.000 -1.351 0.000 0.967 472 D CB 1.099 41.142 40.800 -1.262 0.000 1.139 472 D HN 0.327 nan 8.370 nan 0.000 0.466 473 P HA 0.223 nan 4.420 nan 0.000 0.307 473 P C -1.733 175.436 177.300 -0.218 0.000 1.417 473 P CA -0.702 62.181 63.100 -0.362 0.000 0.973 473 P CB 0.726 32.020 31.700 -0.677 0.000 1.048 474 Y N 5.679 125.902 120.300 -0.128 0.000 2.326 474 Y HA 0.392 4.942 4.550 -0.001 0.000 0.337 474 Y C -2.203 173.623 175.900 -0.123 0.000 1.023 474 Y CA -2.530 55.543 58.100 -0.046 0.000 1.143 474 Y CB 1.153 39.693 38.460 0.133 0.000 1.183 474 Y HN 0.276 nan 8.280 nan 0.000 0.485 475 P HA -0.068 nan 4.420 nan 0.000 0.259 475 P C -0.235 176.910 177.300 -0.259 0.000 1.211 475 P CA 0.579 63.297 63.100 -0.637 0.000 0.810 475 P CB 0.641 31.942 31.700 -0.666 0.000 0.815 476 L N 5.414 126.533 121.223 -0.173 0.000 2.453 476 L HA 0.342 4.681 4.340 -0.001 0.000 0.190 476 L C 0.477 177.345 176.870 -0.005 0.000 1.093 476 L CA 1.139 55.985 54.840 0.011 0.000 0.834 476 L CB 0.105 42.173 42.059 0.015 0.000 1.090 476 L HN 0.134 nan 8.230 nan 0.000 0.489 477 I N 0.268 120.733 120.570 -0.175 0.000 2.362 477 I HA 0.278 4.448 4.170 -0.001 0.000 0.289 477 I C -1.063 174.939 176.117 -0.193 0.000 0.994 477 I CA -0.436 60.768 61.300 -0.159 0.000 1.158 477 I CB 1.194 39.019 38.000 -0.292 0.000 1.315 477 I HN -0.074 nan 8.210 nan 0.000 0.451 478 F N 4.410 124.281 119.950 -0.131 0.000 2.575 478 F HA 0.521 5.048 4.527 -0.001 0.000 0.330 478 F C -0.103 175.667 175.800 -0.050 0.000 1.056 478 F CA -0.739 57.224 58.000 -0.061 0.000 0.964 478 F CB 0.942 39.981 39.000 0.066 0.000 1.258 478 F HN 0.186 nan 8.300 nan 0.000 0.484 479 Y N 0.651 121.112 120.300 0.269 0.000 2.316 479 Y HA 0.329 4.878 4.550 -0.001 0.000 0.324 479 Y C 1.628 177.600 175.900 0.121 0.000 1.267 479 Y CA -0.492 57.698 58.100 0.151 0.000 1.311 479 Y CB 0.814 39.342 38.460 0.113 0.000 1.267 479 Y HN 0.442 nan 8.280 nan 0.000 0.516 480 R N 0.550 121.185 120.500 0.225 0.000 2.159 480 R HA -0.197 4.142 4.340 -0.001 0.000 0.237 480 R C 1.264 177.447 176.300 -0.195 0.000 1.131 480 R CA 1.571 57.685 56.100 0.023 0.000 0.982 480 R CB -0.288 30.019 30.300 0.012 0.000 0.868 480 R HN 0.755 nan 8.270 nan 0.000 0.453 481 N N -0.666 117.996 118.700 -0.063 0.000 2.550 481 N HA -0.161 4.578 4.740 -0.001 0.000 0.186 481 N C -0.148 175.328 175.510 -0.057 0.000 1.110 481 N CA 0.872 53.846 53.050 -0.127 0.000 0.912 481 N CB 0.014 38.467 38.487 -0.057 0.000 0.968 481 N HN 0.246 nan 8.380 nan 0.000 0.448 482 H N -3.433 115.768 119.070 0.218 0.000 3.434 482 H HA -0.129 4.427 4.556 -0.001 0.000 0.191 482 H C -0.722 174.863 175.328 0.429 0.000 1.037 482 H CA 0.921 57.128 56.048 0.266 0.000 1.187 482 H CB -2.475 27.359 29.762 0.120 0.000 1.080 482 H HN 0.280 nan 8.280 nan 0.000 0.338 483 T N 2.449 117.309 114.554 0.510 0.000 2.851 483 T HA 0.333 4.682 4.350 -0.001 0.000 0.298 483 T C 0.860 175.814 174.700 0.423 0.000 0.977 483 T CA -0.560 61.841 62.100 0.501 0.000 1.126 483 T CB 1.018 70.146 68.868 0.434 0.000 0.916 483 T HN 0.154 nan 8.240 nan 0.000 0.529 484 L N 4.488 125.793 121.223 0.136 0.000 2.490 484 L HA 0.217 4.556 4.340 -0.001 0.000 0.274 484 L C 1.156 177.841 176.870 -0.308 0.000 1.201 484 L CA 0.709 55.242 54.840 -0.512 0.000 0.869 484 L CB 0.280 41.691 42.059 -1.081 0.000 1.123 484 L HN 0.638 nan 8.230 nan 0.000 0.484 485 R N 2.945 123.191 120.500 -0.423 0.000 2.197 485 R HA 0.402 4.741 4.340 -0.001 0.000 0.188 485 R C 0.288 176.501 176.300 -0.145 0.000 1.015 485 R CA 0.246 56.158 56.100 -0.314 0.000 1.132 485 R CB 0.271 30.255 30.300 -0.528 0.000 1.134 485 R HN 0.774 nan 8.270 nan 0.000 0.560 486 G N 0.727 109.401 108.800 -0.210 0.000 2.642 486 G HA2 0.538 4.497 3.960 -0.001 0.000 0.293 486 G HA3 0.538 4.497 3.960 -0.001 0.000 0.293 486 G C -1.168 173.601 174.900 -0.219 0.000 1.341 486 G CA -0.421 44.628 45.100 -0.085 0.000 0.916 486 G HN 0.037 nan 8.290 nan 0.000 0.474 487 V N -1.735 118.060 119.914 -0.197 0.000 3.078 487 V HA 0.871 4.990 4.120 -0.001 0.000 0.311 487 V C -1.207 174.901 176.094 0.023 0.000 1.138 487 V CA -1.270 60.880 62.300 -0.250 0.000 1.007 487 V CB 1.731 33.157 31.823 -0.661 0.000 1.045 487 V HN 0.885 nan 8.190 nan 0.000 0.432 488 F N 1.599 121.552 119.950 0.006 0.000 2.470 488 F HA 1.003 5.530 4.527 -0.001 0.000 0.329 488 F C 0.337 176.221 175.800 0.139 0.000 1.072 488 F CA 0.615 58.669 58.000 0.091 0.000 0.989 488 F CB 1.819 40.857 39.000 0.062 0.000 1.193 488 F HN 1.199 nan 8.300 nan 0.000 0.481 489 G N 1.539 109.516 108.800 -1.371 0.000 2.466 489 G HA2 0.442 4.401 3.960 -0.001 0.000 0.291 489 G HA3 0.442 4.401 3.960 -0.001 0.000 0.291 489 G C -1.933 172.447 174.900 -0.867 0.000 1.460 489 G CA -0.869 43.753 45.100 -0.797 0.000 0.791 489 G HN 0.623 nan 8.290 nan 0.000 0.505 490 T N 1.793 116.149 114.554 -0.331 0.000 2.842 490 T HA 0.512 4.861 4.350 -0.001 0.000 0.308 490 T C 0.553 175.210 174.700 -0.071 0.000 1.041 490 T CA -0.364 61.642 62.100 -0.157 0.000 0.964 490 T CB 0.638 69.539 68.868 0.055 0.000 0.972 490 T HN 0.716 nan 8.240 nan 0.000 0.460 491 M N 1.968 121.462 119.600 -0.178 0.000 2.368 491 M HA 0.693 5.173 4.480 -0.001 0.000 0.311 491 M C -1.095 175.240 176.300 0.059 0.000 1.168 491 M CA -0.908 54.380 55.300 -0.021 0.000 1.044 491 M CB 0.635 33.128 32.600 -0.177 0.000 1.506 491 M HN 0.148 nan 8.290 nan 0.000 0.475 492 L N 2.482 123.766 121.223 0.102 0.000 2.270 492 L HA 0.263 4.602 4.340 -0.001 0.000 0.286 492 L C -0.477 176.442 176.870 0.080 0.000 1.059 492 L CA 0.416 55.315 54.840 0.097 0.000 0.839 492 L CB 0.159 42.285 42.059 0.112 0.000 1.221 492 L HN 0.694 nan 8.230 nan 0.000 0.431 493 D N 2.116 122.557 120.400 0.068 0.000 2.541 493 D HA 0.202 4.842 4.640 -0.001 0.000 0.231 493 D C -0.336 175.997 176.300 0.055 0.000 1.163 493 D CA 0.546 54.581 54.000 0.058 0.000 1.077 493 D CB 0.173 41.001 40.800 0.047 0.000 1.110 493 D HN 0.367 nan 8.370 nan 0.000 0.499 494 S N 1.464 117.199 115.700 0.057 0.000 2.558 494 S HA 0.140 4.610 4.470 -0.001 0.000 0.277 494 S C 0.724 175.354 174.600 0.049 0.000 1.143 494 S CA -0.669 57.562 58.200 0.052 0.000 0.865 494 S CB 1.201 64.434 63.200 0.056 0.000 1.102 494 S HN 0.104 nan 8.310 nan 0.000 0.454 495 E N 1.818 122.043 120.200 0.043 0.000 2.028 495 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 495 E C 1.231 177.855 176.600 0.040 0.000 0.988 495 E CA 1.626 58.050 56.400 0.039 0.000 0.799 495 E CB 0.032 29.752 29.700 0.034 0.000 0.755 495 E HN 0.714 nan 8.360 nan 0.000 0.447 496 Q N -1.035 118.790 119.800 0.042 0.000 2.471 496 Q HA 0.289 4.628 4.340 -0.001 0.000 0.259 496 Q C 0.259 176.290 176.000 0.052 0.000 0.850 496 Q CA 0.050 55.880 55.803 0.044 0.000 0.981 496 Q CB 0.951 29.713 28.738 0.038 0.000 1.180 496 Q HN 0.018 nan 8.270 nan 0.000 0.571 497 A N 1.343 124.195 122.820 0.053 0.000 2.354 497 A HA 0.327 4.647 4.320 -0.001 0.000 0.269 497 A C -0.318 177.312 177.584 0.077 0.000 1.109 497 A CA -0.245 51.829 52.037 0.062 0.000 0.800 497 A CB 0.292 19.323 19.000 0.053 0.000 1.045 497 A HN 0.175 nan 8.150 nan 0.000 0.489 498 R N 1.544 122.101 120.500 0.095 0.000 2.853 498 R HA 0.321 4.660 4.340 -0.001 0.000 0.238 498 R C -1.051 175.317 176.300 0.113 0.000 1.538 498 R CA 0.387 56.559 56.100 0.119 0.000 1.166 498 R CB -0.566 29.828 30.300 0.157 0.000 1.201 498 R HN 0.581 nan 8.270 nan 0.000 0.606 499 L N 1.395 122.674 121.223 0.095 0.000 2.376 499 L HA 0.347 4.687 4.340 -0.001 0.000 0.258 499 L C -0.399 176.520 176.870 0.082 0.000 1.013 499 L CA -1.248 53.642 54.840 0.083 0.000 0.822 499 L CB 1.981 44.078 42.059 0.063 0.000 1.388 499 L HN 0.562 nan 8.230 nan 0.000 0.413 500 N N 0.417 119.163 118.700 0.078 0.000 2.527 500 N HA -0.122 4.617 4.740 -0.001 0.000 0.293 500 N C -2.657 172.906 175.510 0.087 0.000 1.283 500 N CA 0.017 53.113 53.050 0.077 0.000 0.702 500 N CB -0.985 37.539 38.487 0.061 0.000 0.937 500 N HN 0.274 nan 8.380 nan 0.000 0.536 501 P HA 0.351 nan 4.420 nan 0.000 0.276 501 P C -0.812 176.560 177.300 0.121 0.000 1.235 501 P CA -0.143 63.027 63.100 0.116 0.000 0.772 501 P CB 1.026 32.806 31.700 0.134 0.000 0.871 502 A N 2.501 125.372 122.820 0.085 0.000 2.385 502 A HA 0.549 4.868 4.320 -0.001 0.000 0.290 502 A C -0.323 177.267 177.584 0.009 0.000 1.094 502 A CA -0.397 51.672 52.037 0.054 0.000 0.729 502 A CB 0.778 19.789 19.000 0.018 0.000 1.194 502 A HN 0.354 nan 8.150 nan 0.000 0.442 503 S N 0.917 116.647 115.700 0.049 0.000 2.513 503 S HA 0.795 5.265 4.470 -0.001 0.000 0.276 503 S C 0.312 174.864 174.600 -0.081 0.000 1.254 503 S CA 0.303 58.510 58.200 0.012 0.000 1.053 503 S CB 1.257 64.648 63.200 0.320 0.000 0.958 503 S HN 1.701 nan 8.310 nan 0.000 0.491 504 A N 2.592 125.249 122.820 -0.272 0.000 2.536 504 A HA 0.740 5.060 4.320 -0.001 0.000 0.293 504 A C -1.503 175.828 177.584 -0.422 0.000 1.119 504 A CA -0.665 51.156 52.037 -0.360 0.000 0.654 504 A CB 0.721 19.313 19.000 -0.681 0.000 1.291 504 A HN 0.559 nan 8.150 nan 0.000 0.439 505 V N 0.393 120.057 119.914 -0.418 0.000 2.513 505 V HA 0.727 4.847 4.120 -0.001 0.000 0.299 505 V C -1.210 174.602 176.094 -0.469 0.000 1.035 505 V CA -0.178 62.007 62.300 -0.191 0.000 0.889 505 V CB 0.952 32.791 31.823 0.028 0.000 0.988 505 V HN 0.630 nan 8.190 nan 0.000 0.440 506 F N 2.367 122.265 119.950 -0.085 0.000 2.576 506 F HA 0.654 5.181 4.527 -0.001 0.000 0.313 506 F C -0.004 175.863 175.800 0.112 0.000 1.078 506 F CA -1.039 56.958 58.000 -0.004 0.000 0.921 506 F CB 1.828 40.831 39.000 0.006 0.000 1.232 506 F HN 0.652 nan 8.300 nan 0.000 0.459 507 D N -1.310 119.300 120.400 0.350 0.000 2.650 507 D HA 0.287 4.927 4.640 -0.001 0.000 0.255 507 D C 0.906 177.377 176.300 0.285 0.000 1.135 507 D CA -0.490 53.679 54.000 0.282 0.000 1.099 507 D CB 0.350 41.206 40.800 0.093 0.000 1.273 507 D HN 0.352 nan 8.370 nan 0.000 0.628 508 S N -1.897 113.805 115.700 0.004 0.000 2.465 508 S HA -0.169 4.301 4.470 -0.001 0.000 0.241 508 S C 1.440 175.941 174.600 -0.165 0.000 1.000 508 S CA 1.789 59.872 58.200 -0.195 0.000 0.964 508 S CB -1.068 61.993 63.200 -0.232 0.000 0.763 508 S HN 0.756 nan 8.310 nan 0.000 0.512 509 T N -2.161 112.302 114.554 -0.152 0.000 3.057 509 T HA 0.325 4.674 4.350 -0.001 0.000 0.254 509 T C 0.783 175.465 174.700 -0.029 0.000 0.965 509 T CA 0.366 62.304 62.100 -0.269 0.000 0.978 509 T CB -0.021 68.428 68.868 -0.698 0.000 1.169 509 T HN 0.539 nan 8.240 nan 0.000 0.489 510 S N 0.336 116.052 115.700 0.027 0.000 2.751 510 S HA 0.784 5.253 4.470 -0.001 0.000 0.310 510 S C -0.739 173.893 174.600 0.053 0.000 1.128 510 S CA -1.062 57.171 58.200 0.054 0.000 0.931 510 S CB 2.419 65.625 63.200 0.011 0.000 1.177 510 S HN 0.588 nan 8.310 nan 0.000 0.530 511 R N 0.231 120.695 120.500 -0.060 0.000 2.686 511 R HA 0.592 4.931 4.340 -0.001 0.000 0.286 511 R C 0.135 176.267 176.300 -0.279 0.000 0.969 511 R CA -0.409 55.498 56.100 -0.321 0.000 0.898 511 R CB 1.951 32.066 30.300 -0.307 0.000 1.183 511 R HN 0.987 nan 8.270 nan 0.000 0.456 512 S N 2.679 118.158 115.700 -0.368 0.000 2.598 512 S HA 0.274 4.744 4.470 -0.001 0.000 0.267 512 S C 0.272 174.763 174.600 -0.181 0.000 1.189 512 S CA -0.720 57.362 58.200 -0.198 0.000 1.010 512 S CB 0.475 63.611 63.200 -0.107 0.000 1.084 512 S HN 0.694 nan 8.310 nan 0.000 0.541 513 R N 0.478 120.907 120.500 -0.118 0.000 2.643 513 R HA 0.348 4.687 4.340 -0.001 0.000 0.270 513 R C 0.124 176.381 176.300 -0.071 0.000 1.061 513 R CA -0.142 55.888 56.100 -0.117 0.000 1.107 513 R CB -0.107 30.075 30.300 -0.197 0.000 0.999 513 R HN 0.733 nan 8.270 nan 0.000 0.460 514 I N -0.888 119.632 120.570 -0.083 0.000 2.982 514 I HA 0.536 4.706 4.170 -0.001 0.000 0.312 514 I C -0.841 175.227 176.117 -0.081 0.000 1.041 514 I CA -0.812 60.437 61.300 -0.085 0.000 1.053 514 I CB 2.493 40.437 38.000 -0.092 0.000 1.248 514 I HN 0.357 nan 8.210 nan 0.000 0.471 515 T N 2.568 117.048 114.554 -0.123 0.000 2.881 515 T HA 0.494 4.843 4.350 -0.001 0.000 0.291 515 T C -0.460 174.124 174.700 -0.193 0.000 0.990 515 T CA -0.624 61.321 62.100 -0.260 0.000 0.976 515 T CB 1.223 69.769 68.868 -0.537 0.000 0.970 515 T HN 0.558 nan 8.240 nan 0.000 0.438 516 R N 1.777 122.220 120.500 -0.095 0.000 2.540 516 R HA 0.556 4.895 4.340 -0.001 0.000 0.287 516 R C 0.934 177.380 176.300 0.242 0.000 0.980 516 R CA -0.802 55.342 56.100 0.073 0.000 0.966 516 R CB 1.181 31.511 30.300 0.049 0.000 1.106 516 R HN 0.329 nan 8.270 nan 0.000 0.480 517 V N 0.204 120.322 119.914 0.340 0.000 2.453 517 V HA -0.081 4.038 4.120 -0.001 0.000 0.247 517 V C 0.688 176.898 176.094 0.194 0.000 1.048 517 V CA 1.408 63.917 62.300 0.348 0.000 1.049 517 V CB 0.128 32.065 31.823 0.191 0.000 0.672 517 V HN 0.758 nan 8.190 nan 0.000 0.457 518 S N -1.708 114.072 115.700 0.133 0.000 2.535 518 S HA 0.285 4.755 4.470 -0.001 0.000 0.272 518 S C 0.787 175.425 174.600 0.063 0.000 1.149 518 S CA 0.034 58.285 58.200 0.086 0.000 0.888 518 S CB 2.001 65.242 63.200 0.068 0.000 1.110 518 S HN 0.357 nan 8.310 nan 0.000 0.463 519 S N 1.990 117.718 115.700 0.047 0.000 2.481 519 S HA 0.109 4.579 4.470 -0.001 0.000 0.231 519 S C 0.767 175.385 174.600 0.029 0.000 0.996 519 S CA 0.172 58.392 58.200 0.033 0.000 0.942 519 S CB -0.227 62.987 63.200 0.024 0.000 0.768 519 S HN 0.524 nan 8.310 nan 0.000 0.520 520 S N 1.783 117.502 115.700 0.031 0.000 2.632 520 S HA 0.450 4.919 4.470 -0.001 0.000 0.271 520 S C 0.076 174.695 174.600 0.030 0.000 1.260 520 S CA -0.627 57.589 58.200 0.026 0.000 1.010 520 S CB 1.378 64.591 63.200 0.022 0.000 0.965 520 S HN 0.373 nan 8.310 nan 0.000 0.534 521 S N 1.418 117.134 115.700 0.026 0.000 2.544 521 S HA 0.232 4.701 4.470 -0.001 0.000 0.290 521 S C -0.404 174.214 174.600 0.031 0.000 1.276 521 S CA 0.066 58.284 58.200 0.029 0.000 1.075 521 S CB -0.349 62.865 63.200 0.024 0.000 0.849 521 S HN 0.645 nan 8.310 nan 0.000 0.494 522 T N 5.648 120.226 114.554 0.041 0.000 2.879 522 T HA 0.300 4.649 4.350 -0.001 0.000 0.290 522 T C -0.551 174.182 174.700 0.056 0.000 0.993 522 T CA -0.746 61.380 62.100 0.043 0.000 0.975 522 T CB 1.323 70.223 68.868 0.053 0.000 0.981 522 T HN 0.646 nan 8.240 nan 0.000 0.439 523 K N 2.166 122.592 120.400 0.043 0.000 2.298 523 K HA 0.671 4.990 4.320 -0.001 0.000 0.280 523 K C -0.520 176.155 176.600 0.126 0.000 1.032 523 K CA -0.250 56.075 56.287 0.064 0.000 0.958 523 K CB 0.395 32.897 32.500 0.002 0.000 0.978 523 K HN 0.762 nan 8.250 nan 0.000 0.472 524 A N 2.466 125.406 122.820 0.201 0.000 2.557 524 A HA 0.795 5.115 4.320 -0.001 0.000 0.292 524 A C -1.577 176.183 177.584 0.294 0.000 1.139 524 A CA -0.255 51.948 52.037 0.276 0.000 0.665 524 A CB 1.131 20.239 19.000 0.181 0.000 1.285 524 A HN 0.841 nan 8.150 nan 0.000 0.433 525 A N -1.194 121.757 122.820 0.219 0.000 4.106 525 A HA 0.746 5.066 4.320 -0.001 0.000 0.175 525 A C -0.986 176.759 177.584 0.270 0.000 0.668 525 A CA -0.425 51.717 52.037 0.175 0.000 0.819 525 A CB -0.531 18.392 19.000 -0.128 0.000 1.738 525 A HN 1.128 nan 8.150 nan 0.000 0.848 526 Y N 1.425 121.727 120.300 0.002 0.000 2.861 526 Y HA 0.350 4.899 4.550 -0.001 0.000 0.344 526 Y C 1.265 177.236 175.900 0.118 0.000 1.272 526 Y CA 0.952 59.112 58.100 0.101 0.000 1.502 526 Y CB -0.125 38.356 38.460 0.035 0.000 1.333 526 Y HN 0.731 nan 8.280 nan 0.000 0.634 527 T N -1.318 113.456 114.554 0.366 0.000 3.105 527 T HA 0.487 4.837 4.350 -0.001 0.000 0.321 527 T C -0.817 174.084 174.700 0.334 0.000 1.135 527 T CA -0.907 61.352 62.100 0.265 0.000 1.053 527 T CB 1.661 70.641 68.868 0.186 0.000 1.133 527 T HN 0.670 nan 8.240 nan 0.000 0.463 528 T N 2.083 116.806 114.554 0.281 0.000 2.840 528 T HA 0.657 5.007 4.350 -0.001 0.000 0.287 528 T C -0.710 174.120 174.700 0.217 0.000 0.991 528 T CA -0.350 61.943 62.100 0.322 0.000 0.964 528 T CB 1.076 70.162 68.868 0.363 0.000 0.954 528 T HN 0.750 nan 8.240 nan 0.000 0.438 529 S N 2.974 118.808 115.700 0.224 0.000 2.593 529 S HA 0.830 5.300 4.470 -0.001 0.000 0.297 529 S C -0.682 174.005 174.600 0.145 0.000 1.112 529 S CA -0.653 57.682 58.200 0.226 0.000 1.043 529 S CB 1.790 65.222 63.200 0.385 0.000 1.054 529 S HN 0.824 nan 8.310 nan 0.000 0.516 530 T N 1.505 116.023 114.554 -0.059 0.000 3.237 530 T HA 0.385 4.734 4.350 -0.001 0.000 0.319 530 T C -0.840 173.619 174.700 -0.402 0.000 1.037 530 T CA -0.526 61.296 62.100 -0.464 0.000 1.048 530 T CB 0.402 69.275 68.868 0.009 0.000 1.081 530 T HN 0.680 nan 8.240 nan 0.000 0.455 531 c N 3.532 121.612 118.600 -0.867 0.000 2.454 531 c HA 1.017 5.586 4.570 -0.001 0.000 0.336 531 c C -0.443 173.683 174.090 0.059 0.000 1.189 531 c CA -0.907 55.262 56.329 -0.268 0.000 1.877 531 c CB -0.236 42.207 42.510 -0.112 0.000 2.348 531 c HN 0.947 nan 8.230 nan 0.000 0.508 532 F N -0.868 119.088 119.950 0.011 0.000 2.779 532 F HA 0.739 5.265 4.527 -0.001 0.000 0.316 532 F C -1.109 174.761 175.800 0.117 0.000 1.164 532 F CA -1.232 56.811 58.000 0.072 0.000 0.924 532 F CB 1.278 40.297 39.000 0.033 0.000 1.348 532 F HN 0.519 nan 8.300 nan 0.000 0.467 533 K N 1.184 121.736 120.400 0.254 0.000 2.378 533 K HA 0.712 5.032 4.320 -0.001 0.000 0.252 533 K C -2.001 174.766 176.600 0.278 0.000 0.931 533 K CA -0.853 55.525 56.287 0.152 0.000 0.794 533 K CB 2.438 34.973 32.500 0.058 0.000 1.181 533 K HN 0.698 nan 8.250 nan 0.000 0.425 534 V N 5.703 125.732 119.914 0.190 0.000 2.339 534 V HA 0.020 4.140 4.120 -0.001 0.000 0.261 534 V C 1.497 177.550 176.094 -0.068 0.000 1.058 534 V CA -0.395 61.875 62.300 -0.051 0.000 0.897 534 V CB 0.601 32.356 31.823 -0.113 0.000 1.052 534 V HN 0.773 nan 8.190 nan 0.000 0.480 535 V N 3.729 123.601 119.914 -0.070 0.000 2.490 535 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 535 V C 2.312 178.367 176.094 -0.065 0.000 1.061 535 V CA 2.214 64.487 62.300 -0.045 0.000 1.064 535 V CB -0.419 31.394 31.823 -0.017 0.000 0.670 535 V HN 0.766 nan 8.190 nan 0.000 0.461 536 K N 2.033 122.368 120.400 -0.110 0.000 2.097 536 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 536 K C 2.011 178.570 176.600 -0.068 0.000 1.049 536 K CA 2.406 58.638 56.287 -0.093 0.000 0.933 536 K CB -0.887 31.536 32.500 -0.128 0.000 0.717 536 K HN 0.777 nan 8.250 nan 0.000 0.442 537 T N -2.989 111.524 114.554 -0.068 0.000 3.069 537 T HA 0.110 4.460 4.350 -0.001 0.000 0.252 537 T C 0.363 175.040 174.700 -0.039 0.000 1.053 537 T CA 0.327 62.405 62.100 -0.037 0.000 0.964 537 T CB -0.374 68.491 68.868 -0.005 0.000 1.005 537 T HN 0.366 nan 8.240 nan 0.000 0.532 538 N N 0.994 119.667 118.700 -0.045 0.000 2.735 538 N HA -0.166 4.573 4.740 -0.001 0.000 0.248 538 N C -1.034 174.426 175.510 -0.084 0.000 1.083 538 N CA 0.716 53.736 53.050 -0.050 0.000 0.703 538 N CB -1.453 37.010 38.487 -0.039 0.000 1.005 538 N HN 0.672 nan 8.380 nan 0.000 0.550 539 K N -0.041 120.295 120.400 -0.107 0.000 2.292 539 K HA 0.429 4.748 4.320 -0.001 0.000 0.257 539 K C -0.619 175.765 176.600 -0.360 0.000 0.940 539 K CA -0.645 55.482 56.287 -0.268 0.000 0.811 539 K CB 1.505 33.806 32.500 -0.331 0.000 1.120 539 K HN 0.020 nan 8.250 nan 0.000 0.428 540 T N 2.618 116.892 114.554 -0.467 0.000 2.767 540 T HA 0.389 4.739 4.350 -0.001 0.000 0.288 540 T C -1.049 173.222 174.700 -0.715 0.000 0.963 540 T CA -0.278 61.560 62.100 -0.436 0.000 1.019 540 T CB 0.174 68.876 68.868 -0.277 0.000 0.923 540 T HN 0.265 nan 8.240 nan 0.000 0.468 541 Y N 0.368 120.288 120.300 -0.633 0.000 2.524 541 Y HA 0.569 5.119 4.550 -0.001 0.000 0.344 541 Y C 0.025 175.425 175.900 -0.833 0.000 1.012 541 Y CA -1.028 56.626 58.100 -0.743 0.000 1.068 541 Y CB 1.589 39.523 38.460 -0.877 0.000 1.249 541 Y HN 0.542 nan 8.280 nan 0.000 0.468 542 c N 3.053 121.370 118.600 -0.471 0.000 2.364 542 c HA 0.529 5.099 4.570 -0.001 0.000 0.324 542 c C -0.663 173.285 174.090 -0.237 0.000 1.234 542 c CA -0.942 55.084 56.329 -0.506 0.000 1.417 542 c CB 0.513 42.300 42.510 -1.206 0.000 2.101 542 c HN 0.693 nan 8.230 nan 0.000 0.466 543 L N 3.536 124.754 121.223 -0.008 0.000 2.276 543 L HA 0.597 4.937 4.340 -0.001 0.000 0.286 543 L C 0.200 177.086 176.870 0.027 0.000 1.061 543 L CA 0.870 55.729 54.840 0.031 0.000 0.807 543 L CB 1.181 43.240 42.059 0.000 0.000 1.177 543 L HN 0.652 nan 8.230 nan 0.000 0.429 544 S N 6.236 121.980 115.700 0.074 0.000 2.622 544 S HA 0.521 4.990 4.470 -0.001 0.000 0.283 544 S C -0.292 174.325 174.600 0.028 0.000 1.197 544 S CA -0.623 57.675 58.200 0.163 0.000 1.146 544 S CB -0.096 63.325 63.200 0.369 0.000 1.007 544 S HN 0.577 nan 8.310 nan 0.000 0.478 545 I N 4.255 124.815 120.570 -0.017 0.000 2.436 545 I HA 0.355 4.525 4.170 -0.001 0.000 0.289 545 I C 0.487 176.621 176.117 0.028 0.000 1.083 545 I CA -0.038 61.226 61.300 -0.059 0.000 1.372 545 I CB 0.592 38.566 38.000 -0.044 0.000 1.408 545 I HN 0.602 nan 8.210 nan 0.000 0.516 546 A N 6.230 129.043 122.820 -0.012 0.000 2.414 546 A HA 0.511 4.830 4.320 -0.001 0.000 0.306 546 A C -0.554 177.037 177.584 0.012 0.000 1.054 546 A CA -0.715 51.342 52.037 0.034 0.000 0.724 546 A CB 1.007 20.029 19.000 0.038 0.000 1.267 546 A HN 0.689 nan 8.150 nan 0.000 0.418 547 E N 2.158 122.375 120.200 0.029 0.000 2.052 547 E HA 0.319 4.669 4.350 -0.001 0.000 0.283 547 E C -0.625 176.076 176.600 0.168 0.000 1.071 547 E CA -0.131 56.263 56.400 -0.010 0.000 0.851 547 E CB 0.574 30.103 29.700 -0.285 0.000 1.066 547 E HN 0.415 nan 8.360 nan 0.000 0.396 548 I N 1.921 122.616 120.570 0.209 0.000 2.648 548 I HA 0.129 4.299 4.170 -0.001 0.000 0.304 548 I C 0.958 177.206 176.117 0.218 0.000 1.009 548 I CA -0.933 60.484 61.300 0.196 0.000 1.114 548 I CB 1.501 39.542 38.000 0.068 0.000 1.293 548 I HN 0.391 nan 8.210 nan 0.000 0.449 549 S N 4.322 120.062 115.700 0.066 0.000 2.576 549 S HA 0.271 4.741 4.470 -0.001 0.000 0.272 549 S C -0.117 174.432 174.600 -0.084 0.000 1.352 549 S CA -0.281 57.827 58.200 -0.153 0.000 1.021 549 S CB 1.251 64.351 63.200 -0.166 0.000 0.887 549 S HN 0.709 nan 8.310 nan 0.000 0.542 550 N N -0.655 117.969 118.700 -0.128 0.000 2.761 550 N HA 0.670 5.410 4.740 -0.001 0.000 0.283 550 N C -1.420 174.054 175.510 -0.061 0.000 1.377 550 N CA -0.332 52.688 53.050 -0.051 0.000 0.791 550 N CB 2.252 40.733 38.487 -0.010 0.000 1.540 550 N HN 0.989 nan 8.380 nan 0.000 0.539 551 T N -1.254 113.287 114.554 -0.022 0.000 2.909 551 T HA 0.553 4.903 4.350 -0.001 0.000 0.299 551 T C 0.919 175.576 174.700 -0.070 0.000 1.073 551 T CA -0.419 61.650 62.100 -0.052 0.000 0.999 551 T CB 1.335 70.177 68.868 -0.043 0.000 1.098 551 T HN 0.523 nan 8.240 nan 0.000 0.477 552 L N -0.923 120.192 121.223 -0.180 0.000 3.159 552 L HA -0.217 4.122 4.340 -0.001 0.000 0.370 552 L C -0.028 176.508 176.870 -0.556 0.000 1.458 552 L CA 1.658 56.237 54.840 -0.435 0.000 3.093 552 L CB -1.290 40.390 42.059 -0.632 0.000 1.152 552 L HN 0.771 nan 8.230 nan 0.000 0.779 553 F N 1.404 121.331 119.950 -0.039 0.000 2.319 553 F HA 0.573 5.100 4.527 -0.001 0.000 0.356 553 F C 1.021 176.795 175.800 -0.042 0.000 1.100 553 F CA 0.178 58.156 58.000 -0.035 0.000 1.220 553 F CB 0.904 39.885 39.000 -0.032 0.000 1.506 553 F HN 0.304 nan 8.300 nan 0.000 0.512 554 G N 1.204 110.047 108.800 0.071 0.000 2.781 554 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.683 554 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.683 554 G C 0.495 175.372 174.900 -0.038 0.000 1.390 554 G CA -0.185 44.932 45.100 0.029 0.000 0.850 554 G HN 0.550 nan 8.290 nan 0.000 0.557 555 E N -0.981 119.175 120.200 -0.073 0.000 2.107 555 E HA 0.115 4.464 4.350 -0.001 0.000 0.191 555 E C 0.294 176.623 176.600 -0.451 0.000 0.982 555 E CA 0.713 56.957 56.400 -0.259 0.000 0.809 555 E CB 0.075 29.626 29.700 -0.247 0.000 0.756 555 E HN 0.360 nan 8.360 nan 0.000 0.459 556 F N -0.272 119.649 119.950 -0.049 0.000 2.577 556 F HA 0.415 4.941 4.527 -0.001 0.000 0.318 556 F C -0.642 175.108 175.800 -0.082 0.000 1.065 556 F CA -1.037 56.923 58.000 -0.066 0.000 0.929 556 F CB 1.810 40.754 39.000 -0.093 0.000 1.237 556 F HN -0.215 nan 8.300 nan 0.000 0.468 557 R N 2.150 122.739 120.500 0.148 0.000 2.483 557 R HA 0.663 5.002 4.340 -0.001 0.000 0.303 557 R C -1.690 174.604 176.300 -0.009 0.000 0.987 557 R CA -0.561 55.550 56.100 0.018 0.000 0.881 557 R CB 1.127 31.425 30.300 -0.004 0.000 1.177 557 R HN 0.570 nan 8.270 nan 0.000 0.451 558 I N 4.039 124.556 120.570 -0.087 0.000 2.308 558 I HA 0.146 4.316 4.170 -0.001 0.000 0.293 558 I C 0.145 176.162 176.117 -0.168 0.000 1.078 558 I CA -0.866 60.371 61.300 -0.106 0.000 1.292 558 I CB 1.302 39.242 38.000 -0.100 0.000 1.423 558 I HN 0.482 nan 8.210 nan 0.000 0.493 559 V N 8.278 128.094 119.914 -0.163 0.000 2.459 559 V HA 0.594 4.713 4.120 -0.001 0.000 0.295 559 V C -2.441 173.494 176.094 -0.265 0.000 1.029 559 V CA -2.115 60.047 62.300 -0.230 0.000 0.874 559 V CB 2.013 33.727 31.823 -0.181 0.000 0.985 559 V HN 0.515 nan 8.190 nan 0.000 0.438 560 P HA 0.302 nan 4.420 nan 0.000 0.266 560 P C -0.316 176.953 177.300 -0.052 0.000 1.586 560 P CA -0.176 62.743 63.100 -0.301 0.000 1.088 560 P CB 0.395 31.745 31.700 -0.584 0.000 1.584 561 L N 3.641 124.785 121.223 -0.130 0.000 2.452 561 L HA 0.325 4.665 4.340 -0.001 0.000 0.267 561 L C 0.658 177.519 176.870 -0.016 0.000 1.188 561 L CA -0.474 54.249 54.840 -0.195 0.000 0.821 561 L CB 0.349 42.121 42.059 -0.479 0.000 1.102 561 L HN 0.245 nan 8.230 nan 0.000 0.470 562 L N 3.618 124.861 121.223 0.035 0.000 2.438 562 L HA 0.679 5.019 4.340 -0.001 0.000 0.270 562 L C -0.744 176.217 176.870 0.153 0.000 0.972 562 L CA -0.413 54.420 54.840 -0.012 0.000 0.831 562 L CB 2.042 43.865 42.059 -0.393 0.000 1.273 562 L HN 0.330 nan 8.230 nan 0.000 0.405 563 V N 0.954 120.903 119.914 0.059 0.000 2.876 563 V HA 0.670 4.790 4.120 -0.001 0.000 0.312 563 V C -0.654 175.380 176.094 -0.100 0.000 1.085 563 V CA -0.757 61.542 62.300 -0.000 0.000 0.945 563 V CB 1.803 33.582 31.823 -0.073 0.000 1.017 563 V HN 0.872 nan 8.190 nan 0.000 0.428 564 E N 2.703 122.808 120.200 -0.158 0.000 2.216 564 E HA 0.421 4.770 4.350 -0.001 0.000 0.279 564 E C -0.998 175.365 176.600 -0.395 0.000 0.997 564 E CA -0.911 55.246 56.400 -0.405 0.000 0.817 564 E CB 1.440 30.902 29.700 -0.397 0.000 1.096 564 E HN 0.672 nan 8.360 nan 0.000 0.393 565 I N 6.131 126.447 120.570 -0.423 0.000 2.379 565 I HA 0.146 4.316 4.170 -0.001 0.000 0.290 565 I C 0.184 176.137 176.117 -0.275 0.000 1.063 565 I CA 0.051 61.167 61.300 -0.307 0.000 1.351 565 I CB -0.078 37.782 38.000 -0.233 0.000 1.410 565 I HN 0.497 nan 8.210 nan 0.000 0.505 566 L N 6.362 127.345 121.223 -0.400 0.000 2.332 566 L HA 0.599 4.938 4.340 -0.001 0.000 0.269 566 L C 0.102 176.813 176.870 -0.265 0.000 1.016 566 L CA -0.907 53.675 54.840 -0.431 0.000 0.809 566 L CB 1.790 43.382 42.059 -0.778 0.000 1.280 566 L HN 0.459 nan 8.230 nan 0.000 0.447 567 K N 0.622 120.936 120.400 -0.143 0.000 2.427 567 K HA 0.315 4.634 4.320 -0.001 0.000 0.252 567 K C 0.123 176.716 176.600 -0.013 0.000 0.931 567 K CA -0.705 55.465 56.287 -0.194 0.000 0.793 567 K CB 1.715 33.935 32.500 -0.466 0.000 1.211 567 K HN 0.518 nan 8.250 nan 0.000 0.426 568 N N 1.652 120.356 118.700 0.006 0.000 2.020 568 N HA -0.207 4.533 4.740 -0.001 0.000 0.199 568 N C 0.072 175.558 175.510 -0.040 0.000 1.059 568 N CA 1.764 54.804 53.050 -0.015 0.000 0.877 568 N CB -0.125 38.299 38.487 -0.105 0.000 1.078 568 N HN 0.739 nan 8.380 nan 0.000 0.452 569 D N 0.000 120.352 120.400 -0.079 0.000 6.856 569 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 569 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 569 D CB 0.000 40.773 40.800 -0.044 0.000 0.688 569 D HN 0.000 nan 8.370 nan 0.000 0.683