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 3mv5_1_A DATA FIRST_RESID 144 DATA SEQUENCE RVTMNEFEYL KLLGKGTFGK VILVKEKATG RYYAMKILKK EVIVAKDEVA DATA SEQUENCE HTLTENRVLQ NSRHPFLTAL KYSFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFSEDRARFY GAEIVSALDY LHSEKNVVYR DLKLENLMLD KDGHIKITDF DATA SEQUENCE GLCKEGIKDG ATMKXFCGTP EYLAPEVLED NDYGRAVDWW GLGVVMYEMM DATA SEQUENCE CGRLPFYNQD HEKLFELILM EEIRFPRTLG PEAKSLLSGL LKKDPKQRLG DATA SEQUENCE GGSEDAKEIM QHRFFAGIVW QHVYEKKLSP PFKPQVTSET DTRYFDEEFT DATA SEQUENCE AQMIXXXXXX XXXXXXXXXX XXRPHFPQFD YSAS 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 144 R HA 0.000 nan 4.340 nan 0.000 0.208 144 R C 0.000 176.145 176.300 -0.258 0.000 0.893 144 R CA 0.000 56.010 56.100 -0.149 0.000 0.921 144 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 145 V N 1.577 121.288 119.914 -0.338 0.000 2.495 145 V HA 0.681 3.811 4.120 -1.650 0.000 0.298 145 V C 0.538 176.176 176.094 -0.760 0.000 1.031 145 V CA -0.230 61.724 62.300 -0.577 0.000 0.871 145 V CB 1.915 33.276 31.823 -0.771 0.000 0.988 145 V HN 0.497 nan 8.190 nan 0.000 0.432 146 T N 1.171 115.300 114.554 -0.708 0.000 2.773 146 T HA 0.463 3.823 4.350 -1.650 0.000 0.278 146 T C 0.880 175.351 174.700 -0.382 0.000 1.011 146 T CA -0.839 60.914 62.100 -0.578 0.000 1.014 146 T CB 1.475 70.232 68.868 -0.185 0.000 1.293 146 T HN 0.259 nan 8.240 nan 0.000 0.554 147 M N 0.666 120.298 119.600 0.055 0.000 2.374 147 M HA 0.003 3.494 4.480 -1.650 0.000 0.264 147 M C 1.708 178.221 176.300 0.355 0.000 1.067 147 M CA 1.288 56.805 55.300 0.362 0.000 1.103 147 M CB -1.380 31.375 32.600 0.258 0.000 1.402 147 M HN 0.736 nan 8.290 nan 0.000 0.444 148 N N 0.516 119.297 118.700 0.134 0.000 2.424 148 N HA -0.089 3.661 4.740 -1.650 0.000 0.178 148 N C 1.024 176.522 175.510 -0.020 0.000 1.060 148 N CA 0.578 53.681 53.050 0.087 0.000 0.901 148 N CB 0.247 38.748 38.487 0.024 0.000 0.979 148 N HN 0.056 nan 8.380 nan 0.000 0.451 149 E N -0.852 119.252 120.200 -0.159 0.000 2.516 149 E HA 0.114 3.474 4.350 -1.650 0.000 0.199 149 E C -0.811 175.349 176.600 -0.733 0.000 1.069 149 E CA 0.430 56.532 56.400 -0.497 0.000 0.876 149 E CB -0.028 29.210 29.700 -0.771 0.000 0.843 149 E HN 0.336 nan 8.360 nan 0.000 0.530 150 F N -0.797 119.099 119.950 -0.090 0.000 2.603 150 F HA 0.433 4.867 4.527 -0.156 0.000 0.317 150 F C 0.248 175.826 175.800 -0.371 0.000 1.066 150 F CA -1.337 56.526 58.000 -0.229 0.000 0.941 150 F CB 1.596 40.423 39.000 -0.289 0.000 1.291 150 F HN -0.385 nan 8.300 nan 0.000 0.472 151 E N 0.639 120.714 120.200 -0.208 0.000 2.197 151 E HA 0.327 3.688 4.350 -1.650 0.000 0.281 151 E C -1.639 174.698 176.600 -0.439 0.000 0.995 151 E CA -0.480 55.790 56.400 -0.216 0.000 0.808 151 E CB 0.781 30.434 29.700 -0.077 0.000 1.093 151 E HN 0.333 nan 8.360 nan 0.000 0.394 152 Y N 4.147 124.503 120.300 0.094 0.000 2.404 152 Y HA 0.164 3.733 4.550 -1.635 0.000 0.344 152 Y C 0.722 176.648 175.900 0.043 0.000 0.995 152 Y CA -0.290 57.848 58.100 0.064 0.000 1.201 152 Y CB 0.352 38.847 38.460 0.057 0.000 1.151 152 Y HN 0.462 nan 8.280 nan 0.000 0.517 153 L N 1.503 122.777 121.223 0.086 0.000 2.546 153 L HA 0.314 3.664 4.340 -1.650 0.000 0.182 153 L C 0.462 177.353 176.870 0.034 0.000 1.167 153 L CA 0.162 55.032 54.840 0.050 0.000 0.845 153 L CB 0.020 42.093 42.059 0.023 0.000 1.134 153 L HN 0.256 nan 8.230 nan 0.000 0.500 154 K N 0.891 121.285 120.400 -0.010 0.000 2.385 154 K HA 0.464 3.794 4.320 -1.650 0.000 0.248 154 K C -1.326 175.267 176.600 -0.011 0.000 0.955 154 K CA -0.817 55.460 56.287 -0.016 0.000 0.816 154 K CB 2.948 35.409 32.500 -0.064 0.000 1.250 154 K HN -0.144 nan 8.250 nan 0.000 0.434 155 L N 2.983 124.225 121.223 0.032 0.000 2.380 155 L HA 0.184 3.534 4.340 -1.650 0.000 0.273 155 L C 0.682 177.565 176.870 0.023 0.000 1.138 155 L CA 0.590 55.455 54.840 0.042 0.000 0.832 155 L CB 0.240 42.362 42.059 0.106 0.000 1.124 155 L HN 0.673 nan 8.230 nan 0.000 0.454 156 L N 3.429 124.617 121.223 -0.058 0.000 2.526 156 L HA 0.481 3.831 4.340 -1.650 0.000 0.210 156 L C 0.853 177.672 176.870 -0.085 0.000 1.048 156 L CA 0.358 55.146 54.840 -0.087 0.000 0.852 156 L CB 0.162 42.093 42.059 -0.214 0.000 1.128 156 L HN 0.752 nan 8.230 nan 0.000 0.482 157 G N -0.156 108.457 108.800 -0.312 0.000 2.692 157 G HA2 0.481 3.451 3.960 -1.650 0.000 0.291 157 G HA3 0.481 3.451 3.960 -1.650 0.000 0.291 157 G C -1.688 172.853 174.900 -0.598 0.000 1.423 157 G CA -0.259 44.404 45.100 -0.728 0.000 0.843 157 G HN -0.188 nan 8.290 nan 0.000 0.486 158 K N 0.791 120.769 120.400 -0.703 0.000 2.731 158 K HA 0.474 3.804 4.320 -1.650 0.000 0.257 158 K C 0.194 176.725 176.600 -0.115 0.000 1.032 158 K CA -0.521 55.613 56.287 -0.254 0.000 0.983 158 K CB 1.080 33.522 32.500 -0.097 0.000 1.248 158 K HN 0.812 nan 8.250 nan 0.000 0.484 159 G N 0.363 109.124 108.800 -0.065 0.000 2.563 159 G HA2 0.047 3.018 3.960 -1.650 0.000 0.283 159 G HA3 0.047 3.018 3.960 -1.650 0.000 0.283 159 G C 0.960 175.791 174.900 -0.115 0.000 1.309 159 G CA 0.144 45.209 45.100 -0.058 0.000 1.022 159 G HN 0.568 nan 8.290 nan 0.000 0.501 160 T N -2.279 112.103 114.554 -0.286 0.000 2.985 160 T HA 0.001 3.361 4.350 -1.650 0.000 0.266 160 T C 1.904 176.433 174.700 -0.286 0.000 1.076 160 T CA 1.229 63.140 62.100 -0.315 0.000 1.135 160 T CB -0.405 68.247 68.868 -0.359 0.000 0.890 160 T HN 0.315 nan 8.240 nan 0.000 0.480 161 F N 1.864 121.837 119.950 0.038 0.000 2.234 161 F HA 0.375 3.911 4.527 -1.652 0.000 0.299 161 F C 1.859 177.674 175.800 0.024 0.000 1.087 161 F CA 0.432 58.456 58.000 0.039 0.000 1.340 161 F CB -0.292 38.742 39.000 0.058 0.000 1.031 161 F HN 0.524 nan 8.300 nan 0.000 0.500 162 G N -0.394 108.495 108.800 0.149 0.000 2.664 162 G HA2 0.523 3.493 3.960 -1.650 0.000 0.303 162 G HA3 0.523 3.493 3.960 -1.650 0.000 0.303 162 G C -1.691 173.227 174.900 0.031 0.000 1.243 162 G CA -0.921 44.230 45.100 0.085 0.000 0.826 162 G HN 0.055 nan 8.290 nan 0.000 0.498 163 K N -1.354 119.058 120.400 0.019 0.000 2.512 163 K HA 0.772 4.102 4.320 -1.650 0.000 0.263 163 K C -1.723 174.879 176.600 0.004 0.000 0.966 163 K CA -0.879 55.400 56.287 -0.013 0.000 0.851 163 K CB 2.575 35.067 32.500 -0.014 0.000 1.395 163 K HN 0.431 nan 8.250 nan 0.000 0.440 164 V N 2.444 122.346 119.914 -0.020 0.000 2.444 164 V HA 0.484 3.614 4.120 -1.650 0.000 0.294 164 V C -0.612 175.481 176.094 -0.001 0.000 1.022 164 V CA -0.716 61.595 62.300 0.018 0.000 0.850 164 V CB 1.166 33.014 31.823 0.043 0.000 0.992 164 V HN 0.689 nan 8.190 nan 0.000 0.426 165 I N 4.507 125.093 120.570 0.027 0.000 2.509 165 I HA 0.405 3.586 4.170 -1.650 0.000 0.293 165 I C -0.563 175.537 176.117 -0.028 0.000 1.020 165 I CA -0.980 60.332 61.300 0.020 0.000 1.088 165 I CB 2.183 40.254 38.000 0.118 0.000 1.267 165 I HN 0.466 nan 8.210 nan 0.000 0.430 166 L N 8.300 129.441 121.223 -0.136 0.000 2.433 166 L HA 0.310 3.660 4.340 -1.650 0.000 0.275 166 L C -0.171 176.631 176.870 -0.113 0.000 1.128 166 L CA 0.273 54.956 54.840 -0.262 0.000 0.875 166 L CB 0.435 42.199 42.059 -0.492 0.000 1.171 166 L HN 0.417 nan 8.230 nan 0.000 0.463 167 V N 2.578 122.454 119.914 -0.063 0.000 2.881 167 V HA 0.698 3.828 4.120 -1.650 0.000 0.316 167 V C -0.395 175.700 176.094 0.002 0.000 1.070 167 V CA -1.073 61.191 62.300 -0.060 0.000 0.976 167 V CB 1.681 33.412 31.823 -0.154 0.000 1.038 167 V HN 0.819 nan 8.190 nan 0.000 0.446 168 K N 1.458 121.817 120.400 -0.067 0.000 2.221 168 K HA 0.433 3.763 4.320 -1.650 0.000 0.258 168 K C -0.382 176.236 176.600 0.030 0.000 0.944 168 K CA -0.406 55.757 56.287 -0.208 0.000 0.823 168 K CB 1.787 34.027 32.500 -0.433 0.000 1.113 168 K HN 0.960 nan 8.250 nan 0.000 0.431 169 E N 4.052 124.283 120.200 0.051 0.000 2.052 169 E HA 0.032 3.392 4.350 -1.650 0.000 0.283 169 E C 0.008 176.508 176.600 -0.167 0.000 1.071 169 E CA -0.080 56.290 56.400 -0.051 0.000 0.851 169 E CB 0.582 30.384 29.700 0.169 0.000 1.066 169 E HN 0.575 nan 8.360 nan 0.000 0.396 170 K N 2.575 122.843 120.400 -0.221 0.000 2.049 170 K HA -0.300 3.031 4.320 -1.650 0.000 0.219 170 K C 1.817 178.334 176.600 -0.138 0.000 1.056 170 K CA 2.024 58.209 56.287 -0.170 0.000 0.946 170 K CB -0.253 32.142 32.500 -0.176 0.000 0.723 170 K HN 0.534 nan 8.250 nan 0.000 0.453 171 A N 0.710 123.437 122.820 -0.154 0.000 2.070 171 A HA -0.135 3.195 4.320 -1.650 0.000 0.220 171 A C 2.100 179.650 177.584 -0.056 0.000 1.159 171 A CA 2.098 54.074 52.037 -0.103 0.000 0.656 171 A CB -0.562 18.367 19.000 -0.118 0.000 0.800 171 A HN 0.589 nan 8.150 nan 0.000 0.453 172 T N -6.511 108.018 114.554 -0.041 0.000 2.959 172 T HA 0.438 3.799 4.350 -1.650 0.000 0.254 172 T C 1.473 176.148 174.700 -0.041 0.000 1.003 172 T CA 1.032 63.127 62.100 -0.008 0.000 0.950 172 T CB 0.429 69.333 68.868 0.060 0.000 1.090 172 T HN 1.623 nan 8.240 nan 0.000 0.503 173 G N 1.976 110.719 108.800 -0.096 0.000 2.199 173 G HA2 -0.254 2.716 3.960 -1.650 0.000 0.254 173 G HA3 -0.254 2.716 3.960 -1.650 0.000 0.254 173 G C 0.198 174.930 174.900 -0.281 0.000 0.982 173 G CA -0.031 44.977 45.100 -0.154 0.000 0.632 173 G HN 0.689 nan 8.290 nan 0.000 0.529 174 R N -0.549 119.800 120.500 -0.252 0.000 2.500 174 R HA 0.581 3.931 4.340 -1.650 0.000 0.275 174 R C -0.398 175.530 176.300 -0.619 0.000 1.051 174 R CA -0.483 55.401 56.100 -0.359 0.000 1.088 174 R CB 0.559 30.656 30.300 -0.337 0.000 1.063 174 R HN 0.270 nan 8.270 nan 0.000 0.511 175 Y N 0.893 120.965 120.300 -0.381 0.000 2.352 175 Y HA 0.356 3.933 4.550 -1.623 0.000 0.326 175 Y C -0.342 175.299 175.900 -0.432 0.000 1.166 175 Y CA -0.240 57.687 58.100 -0.289 0.000 1.182 175 Y CB 0.983 39.352 38.460 -0.152 0.000 1.216 175 Y HN 0.398 nan 8.280 nan 0.000 0.474 176 Y N -0.387 120.022 120.300 0.182 0.000 2.655 176 Y HA 0.679 4.224 4.550 -1.675 0.000 0.336 176 Y C -0.711 175.241 175.900 0.086 0.000 1.154 176 Y CA -1.921 56.281 58.100 0.170 0.000 1.055 176 Y CB 1.502 40.040 38.460 0.131 0.000 1.295 176 Y HN 0.570 nan 8.280 nan 0.000 0.465 177 A N 2.232 125.259 122.820 0.345 0.000 2.271 177 A HA 0.689 4.020 4.320 -1.650 0.000 0.317 177 A C -0.901 176.774 177.584 0.152 0.000 1.245 177 A CA -0.591 51.576 52.037 0.217 0.000 0.857 177 A CB 0.413 19.603 19.000 0.317 0.000 1.175 177 A HN 0.741 nan 8.150 nan 0.000 0.512 178 M N 3.462 123.112 119.600 0.083 0.000 2.114 178 M HA 0.339 3.829 4.480 -1.650 0.000 0.332 178 M C -0.399 175.947 176.300 0.077 0.000 1.014 178 M CA -0.410 54.921 55.300 0.051 0.000 0.956 178 M CB 0.795 33.390 32.600 -0.007 0.000 1.551 178 M HN 0.690 nan 8.290 nan 0.000 0.427 179 K N 5.393 125.865 120.400 0.120 0.000 2.276 179 K HA 0.463 3.793 4.320 -1.650 0.000 0.285 179 K C -1.509 175.130 176.600 0.066 0.000 1.062 179 K CA -0.249 56.125 56.287 0.144 0.000 0.918 179 K CB 0.621 33.289 32.500 0.280 0.000 1.055 179 K HN 0.703 nan 8.250 nan 0.000 0.477 180 I N 6.542 127.121 120.570 0.016 0.000 2.382 180 I HA 0.238 3.418 4.170 -1.650 0.000 0.285 180 I C -0.854 175.234 176.117 -0.048 0.000 1.007 180 I CA -0.502 60.757 61.300 -0.068 0.000 1.142 180 I CB 1.219 39.180 38.000 -0.065 0.000 1.289 180 I HN 0.408 nan 8.210 nan 0.000 0.453 181 L N 6.135 127.298 121.223 -0.100 0.000 2.307 181 L HA 0.517 3.867 4.340 -1.650 0.000 0.284 181 L C -0.024 176.780 176.870 -0.110 0.000 1.023 181 L CA -0.940 53.866 54.840 -0.056 0.000 0.810 181 L CB 1.088 43.132 42.059 -0.026 0.000 1.231 181 L HN 0.412 nan 8.230 nan 0.000 0.423 182 K N 2.292 122.666 120.400 -0.045 0.000 2.349 182 K HA 0.121 3.451 4.320 -1.650 0.000 0.288 182 K C 0.757 177.334 176.600 -0.039 0.000 1.058 182 K CA -0.187 56.069 56.287 -0.051 0.000 0.953 182 K CB 0.997 33.488 32.500 -0.015 0.000 0.997 182 K HN 0.439 nan 8.250 nan 0.000 0.477 183 K N 2.293 122.647 120.400 -0.076 0.000 2.103 183 K HA -0.260 3.070 4.320 -1.650 0.000 0.207 183 K C 1.559 178.203 176.600 0.074 0.000 1.048 183 K CA 2.077 58.345 56.287 -0.031 0.000 0.930 183 K CB 0.163 32.656 32.500 -0.013 0.000 0.716 183 K HN 0.691 nan 8.250 nan 0.000 0.444 184 E N 0.431 120.664 120.200 0.055 0.000 2.122 184 E HA -0.068 3.292 4.350 -1.650 0.000 0.190 184 E C 1.887 178.533 176.600 0.077 0.000 0.977 184 E CA 0.558 56.999 56.400 0.068 0.000 0.820 184 E CB -0.256 29.476 29.700 0.053 0.000 0.770 184 E HN -0.094 nan 8.360 nan 0.000 0.462 185 V N 1.668 121.628 119.914 0.078 0.000 2.392 185 V HA -0.249 2.881 4.120 -1.650 0.000 0.249 185 V C 2.354 178.542 176.094 0.156 0.000 1.059 185 V CA 1.278 63.645 62.300 0.112 0.000 1.051 185 V CB -0.425 31.466 31.823 0.112 0.000 0.658 185 V HN 0.390 nan 8.190 nan 0.000 0.455 186 I N -0.515 120.135 120.570 0.133 0.000 2.286 186 I HA -0.116 3.064 4.170 -1.650 0.000 0.245 186 I C 2.434 178.616 176.117 0.108 0.000 1.104 186 I CA 1.310 62.684 61.300 0.123 0.000 1.397 186 I CB -0.822 37.246 38.000 0.114 0.000 1.072 186 I HN 0.178 nan 8.210 nan 0.000 0.417 187 V N 1.389 121.373 119.914 0.116 0.000 2.307 187 V HA -0.230 2.900 4.120 -1.650 0.000 0.245 187 V C 2.830 178.958 176.094 0.055 0.000 1.045 187 V CA 1.802 64.147 62.300 0.075 0.000 1.024 187 V CB -1.073 30.789 31.823 0.064 0.000 0.651 187 V HN 0.423 nan 8.190 nan 0.000 0.449 188 A N -0.424 122.439 122.820 0.071 0.000 1.858 188 A HA -0.190 3.140 4.320 -1.650 0.000 0.216 188 A C 2.097 179.732 177.584 0.084 0.000 1.190 188 A CA 1.611 53.690 52.037 0.069 0.000 0.617 188 A CB -0.343 18.700 19.000 0.072 0.000 0.827 188 A HN 0.424 nan 8.150 nan 0.000 0.443 189 K N -0.964 119.512 120.400 0.127 0.000 2.458 189 K HA 0.048 3.378 4.320 -1.650 0.000 0.194 189 K C -0.268 176.399 176.600 0.113 0.000 1.024 189 K CA 0.685 57.077 56.287 0.175 0.000 1.108 189 K CB 0.124 32.823 32.500 0.332 0.000 0.846 189 K HN 0.463 nan 8.250 nan 0.000 0.518 190 D N 0.887 121.313 120.400 0.043 0.000 3.110 190 D HA -0.108 3.542 4.640 -1.650 0.000 0.214 190 D C 0.017 176.245 176.300 -0.121 0.000 1.112 190 D CA 0.504 54.488 54.000 -0.027 0.000 0.927 190 D CB -0.786 40.002 40.800 -0.020 0.000 1.095 190 D HN 0.121 nan 8.370 nan 0.000 0.429 191 E N -0.180 119.955 120.200 -0.107 0.000 2.419 191 E HA 0.128 3.488 4.350 -1.650 0.000 0.190 191 E C 1.895 178.450 176.600 -0.075 0.000 1.040 191 E CA -0.038 56.246 56.400 -0.194 0.000 0.900 191 E CB 0.446 29.977 29.700 -0.283 0.000 1.054 191 E HN 0.282 nan 8.360 nan 0.000 0.462 192 V N 1.186 121.079 119.914 -0.034 0.000 2.229 192 V HA -0.282 2.849 4.120 -1.650 0.000 0.243 192 V C 2.440 178.572 176.094 0.063 0.000 1.042 192 V CA 2.068 64.417 62.300 0.082 0.000 1.000 192 V CB -0.772 31.054 31.823 0.005 0.000 0.637 192 V HN 0.330 nan 8.190 nan 0.000 0.446 193 A N -0.757 122.035 122.820 -0.047 0.000 1.915 193 A HA -0.369 2.962 4.320 -1.650 0.000 0.220 193 A C 1.954 179.565 177.584 0.044 0.000 1.198 193 A CA 2.769 54.783 52.037 -0.038 0.000 0.647 193 A CB -1.165 17.767 19.000 -0.113 0.000 0.825 193 A HN 0.800 nan 8.150 nan 0.000 0.456 194 H N -1.249 117.817 119.070 -0.006 0.000 2.321 194 H HA -0.092 3.474 4.556 -1.651 0.000 0.300 194 H C 2.447 177.791 175.328 0.026 0.000 1.087 194 H CA 1.433 57.463 56.048 -0.030 0.000 1.319 194 H CB -0.155 29.540 29.762 -0.112 0.000 1.379 194 H HN 0.527 nan 8.280 nan 0.000 0.501 195 T N 1.332 116.013 114.554 0.212 0.000 2.746 195 T HA -0.138 3.222 4.350 -1.650 0.000 0.267 195 T C 2.136 177.007 174.700 0.286 0.000 1.039 195 T CA 1.087 63.353 62.100 0.277 0.000 1.142 195 T CB -0.292 68.759 68.868 0.304 0.000 0.866 195 T HN 0.219 nan 8.240 nan 0.000 0.444 196 L N 0.707 122.074 121.223 0.239 0.000 2.083 196 L HA -0.099 3.252 4.340 -1.650 0.000 0.209 196 L C 2.898 179.821 176.870 0.089 0.000 1.083 196 L CA 1.113 56.057 54.840 0.173 0.000 0.752 196 L CB -1.305 40.842 42.059 0.147 0.000 0.899 196 L HN 0.252 nan 8.230 nan 0.000 0.433 197 T N -0.769 113.837 114.554 0.087 0.000 2.777 197 T HA -0.220 3.140 4.350 -1.650 0.000 0.266 197 T C 1.810 176.521 174.700 0.019 0.000 1.040 197 T CA 1.593 63.722 62.100 0.049 0.000 1.141 197 T CB -0.063 68.844 68.868 0.066 0.000 0.868 197 T HN 0.373 nan 8.240 nan 0.000 0.444 198 E N 1.160 121.372 120.200 0.020 0.000 2.051 198 E HA -0.203 3.157 4.350 -1.650 0.000 0.192 198 E C 2.191 178.677 176.600 -0.191 0.000 0.991 198 E CA 1.321 57.681 56.400 -0.067 0.000 0.799 198 E CB -0.142 29.467 29.700 -0.151 0.000 0.748 198 E HN 0.301 nan 8.360 nan 0.000 0.449 199 N N 0.421 119.066 118.700 -0.092 0.000 2.058 199 N HA -0.158 3.592 4.740 -1.650 0.000 0.191 199 N C 1.755 177.145 175.510 -0.201 0.000 1.037 199 N CA 1.674 54.658 53.050 -0.110 0.000 0.848 199 N CB -0.041 38.385 38.487 -0.103 0.000 1.021 199 N HN 0.107 nan 8.380 nan 0.000 0.422 200 R N -0.422 119.997 120.500 -0.135 0.000 2.092 200 R HA -0.008 3.342 4.340 -1.650 0.000 0.231 200 R C 2.098 178.301 176.300 -0.163 0.000 1.119 200 R CA 1.145 57.161 56.100 -0.139 0.000 0.970 200 R CB -0.349 29.908 30.300 -0.072 0.000 0.864 200 R HN 0.124 nan 8.270 nan 0.000 0.440 201 V N 1.409 121.234 119.914 -0.149 0.000 2.427 201 V HA -0.192 2.939 4.120 -1.650 0.000 0.248 201 V C 2.271 178.161 176.094 -0.339 0.000 1.051 201 V CA 1.448 63.637 62.300 -0.184 0.000 1.048 201 V CB -0.368 31.394 31.823 -0.102 0.000 0.666 201 V HN 0.265 nan 8.190 nan 0.000 0.456 202 L N -0.467 120.514 121.223 -0.403 0.000 2.017 202 L HA -0.238 3.112 4.340 -1.650 0.000 0.208 202 L C 2.714 179.364 176.870 -0.366 0.000 1.073 202 L CA 1.730 56.301 54.840 -0.447 0.000 0.745 202 L CB -0.519 41.300 42.059 -0.399 0.000 0.894 202 L HN 0.359 nan 8.230 nan 0.000 0.432 203 Q N -0.258 119.285 119.800 -0.429 0.000 2.167 203 Q HA -0.125 3.225 4.340 -1.650 0.000 0.202 203 Q C 1.173 177.022 176.000 -0.251 0.000 0.970 203 Q CA 1.127 56.609 55.803 -0.536 0.000 0.855 203 Q CB -0.063 28.216 28.738 -0.765 0.000 0.911 203 Q HN 0.530 nan 8.270 nan 0.000 0.438 204 N N -0.103 118.493 118.700 -0.173 0.000 2.268 204 N HA 0.073 3.823 4.740 -1.650 0.000 0.204 204 N C -0.551 174.960 175.510 0.001 0.000 1.124 204 N CA 0.170 53.179 53.050 -0.069 0.000 0.838 204 N CB 0.932 39.382 38.487 -0.061 0.000 0.994 204 N HN -0.072 nan 8.380 nan 0.000 0.489 205 S N 1.095 116.783 115.700 -0.021 0.000 2.437 205 S HA 0.430 3.910 4.470 -1.650 0.000 0.305 205 S C -0.021 174.606 174.600 0.044 0.000 1.109 205 S CA -0.675 57.580 58.200 0.091 0.000 1.099 205 S CB 1.760 64.921 63.200 -0.065 0.000 1.004 205 S HN 0.040 nan 8.310 nan 0.000 0.475 206 R N 3.264 123.817 120.500 0.087 0.000 2.467 206 R HA 0.391 3.741 4.340 -1.650 0.000 0.299 206 R C -1.239 174.911 176.300 -0.251 0.000 1.120 206 R CA -0.403 55.663 56.100 -0.056 0.000 0.940 206 R CB 0.915 31.226 30.300 0.018 0.000 1.161 206 R HN 0.779 nan 8.270 nan 0.000 0.506 207 H N 3.411 122.222 119.070 -0.432 0.000 3.079 207 H HA 0.220 3.786 4.556 -1.651 0.000 0.356 207 H C -2.225 172.805 175.328 -0.497 0.000 1.221 207 H CA -1.306 54.392 56.048 -0.584 0.000 1.185 207 H CB 2.961 32.220 29.762 -0.839 0.000 1.882 207 H HN 0.127 nan 8.280 nan 0.000 0.543 208 P HA 0.035 nan 4.420 nan 0.000 0.236 208 P C 0.438 177.378 177.300 -0.599 0.000 1.177 208 P CA 0.652 63.230 63.100 -0.871 0.000 0.773 208 P CB 0.069 30.991 31.700 -1.297 0.000 0.878 209 F N -0.604 119.359 119.950 0.022 0.000 2.647 209 F HA 0.319 3.856 4.527 -1.650 0.000 0.300 209 F C 0.754 176.618 175.800 0.108 0.000 1.106 209 F CA -0.703 57.351 58.000 0.090 0.000 1.313 209 F CB -0.386 38.691 39.000 0.128 0.000 1.007 209 F HN -0.247 nan 8.300 nan 0.000 0.536 210 L N 0.170 121.499 121.223 0.177 0.000 2.333 210 L HA 0.383 3.734 4.340 -1.650 0.000 0.280 210 L C 0.341 177.263 176.870 0.086 0.000 1.004 210 L CA -0.794 54.132 54.840 0.143 0.000 0.820 210 L CB 1.573 43.658 42.059 0.043 0.000 1.247 210 L HN -0.146 nan 8.230 nan 0.000 0.416 211 T N 2.983 117.636 114.554 0.164 0.000 2.596 211 T HA 0.031 3.392 4.350 -1.650 0.000 0.252 211 T C 0.537 175.255 174.700 0.030 0.000 1.033 211 T CA 0.059 62.241 62.100 0.137 0.000 1.215 211 T CB 0.024 69.041 68.868 0.248 0.000 1.011 211 T HN 0.642 nan 8.240 nan 0.000 0.498 212 A N 4.043 126.880 122.820 0.028 0.000 2.354 212 A HA 0.580 3.910 4.320 -1.650 0.000 0.269 212 A C 0.093 177.682 177.584 0.008 0.000 1.109 212 A CA -0.711 51.321 52.037 -0.008 0.000 0.800 212 A CB 0.345 19.346 19.000 0.002 0.000 1.045 212 A HN 0.779 nan 8.150 nan 0.000 0.489 213 L N 1.695 122.904 121.223 -0.023 0.000 2.305 213 L HA 0.460 3.810 4.340 -1.650 0.000 0.281 213 L C 0.987 177.880 176.870 0.038 0.000 1.085 213 L CA 0.170 55.016 54.840 0.010 0.000 0.813 213 L CB 0.998 43.039 42.059 -0.029 0.000 1.157 213 L HN 0.906 nan 8.230 nan 0.000 0.436 214 K N 3.378 123.716 120.400 -0.102 0.000 2.172 214 K HA 0.187 3.517 4.320 -1.650 0.000 0.203 214 K C -0.773 175.591 176.600 -0.393 0.000 1.040 214 K CA 0.511 56.577 56.287 -0.368 0.000 0.974 214 K CB 0.220 32.258 32.500 -0.769 0.000 0.857 214 K HN 0.569 nan 8.250 nan 0.000 0.464 215 Y N -0.427 119.952 120.300 0.132 0.000 2.553 215 Y HA 0.461 4.065 4.550 -1.577 0.000 0.347 215 Y C -0.898 175.171 175.900 0.282 0.000 1.019 215 Y CA -1.314 56.932 58.100 0.243 0.000 1.032 215 Y CB 2.426 41.076 38.460 0.317 0.000 1.284 215 Y HN -0.183 nan 8.280 nan 0.000 0.466 216 S N 2.829 118.822 115.700 0.488 0.000 2.521 216 S HA 0.859 4.339 4.470 -1.650 0.000 0.295 216 S C -1.330 173.538 174.600 0.447 0.000 1.098 216 S CA -0.812 57.554 58.200 0.276 0.000 0.999 216 S CB 1.257 64.429 63.200 -0.046 0.000 1.034 216 S HN 0.562 nan 8.310 nan 0.000 0.483 217 F N -0.418 119.721 119.950 0.315 0.000 2.686 217 F HA 0.750 4.334 4.527 -1.572 0.000 0.311 217 F C -1.203 174.577 175.800 -0.032 0.000 1.128 217 F CA -1.188 56.922 58.000 0.185 0.000 0.946 217 F CB 1.105 40.165 39.000 0.100 0.000 1.336 217 F HN 0.585 nan 8.300 nan 0.000 0.457 218 Q N 0.430 120.297 119.800 0.113 0.000 2.433 218 Q HA 0.774 4.125 4.340 -1.650 0.000 0.279 218 Q C -1.098 174.907 176.000 0.008 0.000 1.105 218 Q CA -0.890 54.790 55.803 -0.204 0.000 0.815 218 Q CB 2.596 31.059 28.738 -0.459 0.000 1.403 218 Q HN 0.922 nan 8.270 nan 0.000 0.435 219 T N -3.350 111.128 114.554 -0.126 0.000 2.841 219 T HA 0.246 3.607 4.350 -1.650 0.000 0.276 219 T C 1.292 175.912 174.700 -0.134 0.000 1.003 219 T CA -0.024 62.002 62.100 -0.124 0.000 0.995 219 T CB 0.396 69.106 68.868 -0.263 0.000 1.260 219 T HN 0.826 nan 8.240 nan 0.000 0.581 220 H N 1.312 120.398 119.070 0.027 0.000 2.325 220 H HA -0.155 3.411 4.556 -1.649 0.000 0.293 220 H C 1.073 176.405 175.328 0.007 0.000 1.106 220 H CA 2.374 58.438 56.048 0.027 0.000 1.247 220 H CB -0.723 29.053 29.762 0.023 0.000 1.359 220 H HN 0.804 nan 8.280 nan 0.000 0.488 221 D N -0.180 120.016 120.400 -0.340 0.000 2.474 221 D HA 0.138 3.788 4.640 -1.650 0.000 0.213 221 D C 0.564 176.734 176.300 -0.217 0.000 1.120 221 D CA -0.260 53.635 54.000 -0.176 0.000 0.836 221 D CB 0.349 41.111 40.800 -0.064 0.000 1.019 221 D HN 0.248 nan 8.370 nan 0.000 0.507 222 R N -0.098 120.220 120.500 -0.303 0.000 2.803 222 R HA 0.717 4.067 4.340 -1.650 0.000 0.276 222 R C -0.842 175.171 176.300 -0.479 0.000 0.978 222 R CA -0.823 55.087 56.100 -0.316 0.000 0.939 222 R CB 2.327 32.473 30.300 -0.257 0.000 1.179 222 R HN -0.077 nan 8.270 nan 0.000 0.472 223 L N 1.466 122.347 121.223 -0.570 0.000 2.341 223 L HA 0.570 3.920 4.340 -1.650 0.000 0.278 223 L C -0.934 175.513 176.870 -0.705 0.000 1.005 223 L CA -0.758 53.559 54.840 -0.873 0.000 0.818 223 L CB 1.865 43.264 42.059 -1.101 0.000 1.259 223 L HN 0.611 nan 8.230 nan 0.000 0.418 224 C N 2.506 121.305 119.300 -0.836 0.000 2.498 224 C HA 0.640 4.110 4.460 -1.650 0.000 0.316 224 C C -0.483 174.078 174.990 -0.716 0.000 1.209 224 C CA -0.951 57.601 59.018 -0.776 0.000 1.518 224 C CB 0.911 27.964 27.740 -1.145 0.000 2.147 224 C HN 0.441 nan 8.230 nan 0.000 0.483 225 F N 1.769 121.632 119.950 -0.145 0.000 2.427 225 F HA 0.564 4.100 4.527 -1.652 0.000 0.346 225 F C 0.149 175.905 175.800 -0.073 0.000 1.120 225 F CA -0.757 57.205 58.000 -0.062 0.000 1.033 225 F CB 1.279 40.274 39.000 -0.009 0.000 1.126 225 F HN 0.227 nan 8.300 nan 0.000 0.462 226 V N 5.559 125.551 119.914 0.129 0.000 2.334 226 V HA 0.508 3.638 4.120 -1.650 0.000 0.281 226 V C -0.031 176.058 176.094 -0.007 0.000 1.016 226 V CA -0.434 61.874 62.300 0.014 0.000 0.832 226 V CB 1.008 32.828 31.823 -0.006 0.000 0.999 226 V HN 0.768 nan 8.190 nan 0.000 0.439 227 M N 2.175 121.818 119.600 0.072 0.000 2.719 227 M HA 0.535 4.025 4.480 -1.650 0.000 0.291 227 M C -0.161 176.301 176.300 0.269 0.000 1.264 227 M CA -0.803 54.568 55.300 0.117 0.000 0.811 227 M CB 2.025 34.711 32.600 0.143 0.000 1.756 227 M HN 0.408 nan 8.290 nan 0.000 0.464 228 E N 0.779 121.140 120.200 0.267 0.000 2.413 228 E HA -0.031 3.329 4.350 -1.650 0.000 0.263 228 E C -1.593 175.224 176.600 0.360 0.000 1.015 228 E CA 0.260 56.864 56.400 0.339 0.000 0.916 228 E CB 0.638 30.464 29.700 0.211 0.000 0.947 228 E HN 0.376 nan 8.360 nan 0.000 0.440 229 Y N 1.961 122.398 120.300 0.229 0.000 2.327 229 Y HA 0.405 3.967 4.550 -1.646 0.000 0.336 229 Y C -0.685 175.332 175.900 0.195 0.000 1.035 229 Y CA -1.293 56.927 58.100 0.200 0.000 1.165 229 Y CB 0.853 39.413 38.460 0.167 0.000 1.181 229 Y HN 0.418 nan 8.280 nan 0.000 0.494 230 A N 6.575 129.336 122.820 -0.098 0.000 2.478 230 A HA 0.254 3.584 4.320 -1.650 0.000 0.327 230 A C 0.387 177.765 177.584 -0.343 0.000 1.431 230 A CA -0.623 51.331 52.037 -0.138 0.000 1.014 230 A CB -0.466 18.561 19.000 0.044 0.000 1.143 230 A HN 0.984 nan 8.150 nan 0.000 0.532 231 N N 2.538 120.914 118.700 -0.539 0.000 2.396 231 N HA -0.105 3.645 4.740 -1.650 0.000 0.180 231 N C 1.431 176.962 175.510 0.034 0.000 1.028 231 N CA 1.162 53.956 53.050 -0.427 0.000 0.893 231 N CB 0.297 38.625 38.487 -0.264 0.000 0.967 231 N HN 0.680 nan 8.380 nan 0.000 0.440 232 G N 0.543 109.316 108.800 -0.045 0.000 2.985 232 G HA2 0.327 3.297 3.960 -1.650 0.000 0.209 232 G HA3 0.327 3.297 3.960 -1.650 0.000 0.209 232 G C 0.864 175.667 174.900 -0.163 0.000 1.165 232 G CA 0.332 45.395 45.100 -0.062 0.000 0.776 232 G HN 0.473 nan 8.290 nan 0.000 0.541 233 G N 0.035 108.586 108.800 -0.415 0.000 2.806 233 G HA2 -0.235 2.735 3.960 -1.650 0.000 0.236 233 G HA3 -0.235 2.735 3.960 -1.650 0.000 0.236 233 G C -0.207 174.518 174.900 -0.292 0.000 1.387 233 G CA -0.283 44.310 45.100 -0.845 0.000 0.884 233 G HN 0.492 nan 8.290 nan 0.000 0.560 234 E N -0.584 119.496 120.200 -0.200 0.000 2.404 234 E HA 0.288 3.648 4.350 -1.650 0.000 0.261 234 E C 1.714 178.420 176.600 0.175 0.000 1.074 234 E CA -0.341 56.093 56.400 0.056 0.000 0.917 234 E CB 0.671 30.486 29.700 0.192 0.000 0.965 234 E HN 0.420 nan 8.360 nan 0.000 0.433 235 L N 2.125 123.451 121.223 0.171 0.000 2.127 235 L HA -0.205 3.145 4.340 -1.650 0.000 0.211 235 L C 2.180 179.217 176.870 0.278 0.000 1.089 235 L CA 0.809 55.787 54.840 0.230 0.000 0.757 235 L CB -0.331 41.802 42.059 0.124 0.000 0.899 235 L HN 0.662 nan 8.230 nan 0.000 0.434 236 F N 0.488 120.497 119.950 0.098 0.000 2.126 236 F HA -0.318 3.219 4.527 -1.651 0.000 0.299 236 F C 2.276 178.112 175.800 0.061 0.000 1.096 236 F CA 1.394 59.434 58.000 0.066 0.000 1.255 236 F CB -0.652 38.394 39.000 0.076 0.000 0.997 236 F HN -0.012 nan 8.300 nan 0.000 0.479 237 F N 0.808 120.630 119.950 -0.215 0.000 2.046 237 F HA -0.272 3.267 4.527 -1.647 0.000 0.297 237 F C 2.864 178.453 175.800 -0.351 0.000 1.123 237 F CA 2.454 60.227 58.000 -0.380 0.000 1.199 237 F CB -0.802 37.980 39.000 -0.363 0.000 0.972 237 F HN 0.045 nan 8.300 nan 0.000 0.474 238 H N -0.418 118.749 119.070 0.161 0.000 2.293 238 H HA -0.160 3.405 4.556 -1.651 0.000 0.300 238 H C 2.259 177.549 175.328 -0.064 0.000 1.082 238 H CA 1.767 57.859 56.048 0.073 0.000 1.308 238 H CB -0.867 28.957 29.762 0.104 0.000 1.375 238 H HN 0.312 nan 8.280 nan 0.000 0.495 239 L N 1.090 122.291 121.223 -0.036 0.000 2.127 239 L HA -0.152 3.199 4.340 -1.650 0.000 0.211 239 L C 2.439 179.140 176.870 -0.281 0.000 1.089 239 L CA 1.135 55.760 54.840 -0.359 0.000 0.757 239 L CB -0.499 41.290 42.059 -0.450 0.000 0.899 239 L HN 0.033 nan 8.230 nan 0.000 0.434 240 S N -0.733 114.765 115.700 -0.335 0.000 2.359 240 S HA -0.206 3.274 4.470 -1.650 0.000 0.224 240 S C 2.054 176.451 174.600 -0.337 0.000 1.035 240 S CA 1.547 59.509 58.200 -0.398 0.000 1.018 240 S CB -0.218 62.596 63.200 -0.642 0.000 0.876 240 S HN 0.437 nan 8.310 nan 0.000 0.448 241 R N 0.900 121.183 120.500 -0.360 0.000 2.057 241 R HA 0.035 3.385 4.340 -1.650 0.000 0.229 241 R C 2.231 178.447 176.300 -0.139 0.000 1.136 241 R CA 1.332 57.280 56.100 -0.254 0.000 0.952 241 R CB -0.145 29.997 30.300 -0.264 0.000 0.848 241 R HN 0.431 nan 8.270 nan 0.000 0.430 242 E N -0.411 119.734 120.200 -0.093 0.000 2.427 242 E HA -0.033 3.327 4.350 -1.650 0.000 0.196 242 E C 0.816 177.371 176.600 -0.074 0.000 1.028 242 E CA 0.043 56.422 56.400 -0.035 0.000 0.864 242 E CB 0.278 30.024 29.700 0.077 0.000 0.813 242 E HN 0.178 nan 8.360 nan 0.000 0.514 243 R N -0.738 119.679 120.500 -0.138 0.000 1.656 243 R HA -0.208 3.142 4.340 -1.650 0.000 0.093 243 R C 0.026 176.217 176.300 -0.181 0.000 0.929 243 R CA 1.720 57.734 56.100 -0.143 0.000 1.941 243 R CB -1.377 28.865 30.300 -0.096 0.000 0.482 243 R HN 0.244 nan 8.270 nan 0.000 0.706 244 V N -1.852 117.970 119.914 -0.153 0.000 3.114 244 V HA 0.763 3.894 4.120 -1.650 0.000 0.308 244 V C -0.709 175.370 176.094 -0.026 0.000 1.168 244 V CA -0.992 61.216 62.300 -0.153 0.000 1.015 244 V CB 2.102 33.877 31.823 -0.079 0.000 1.050 244 V HN 0.056 nan 8.190 nan 0.000 0.433 245 F N 1.999 121.953 119.950 0.007 0.000 2.440 245 F HA 0.785 4.322 4.527 -1.650 0.000 0.328 245 F C 1.159 176.958 175.800 -0.001 0.000 1.070 245 F CA -0.398 57.610 58.000 0.014 0.000 1.011 245 F CB 1.892 40.932 39.000 0.067 0.000 1.226 245 F HN 0.961 nan 8.300 nan 0.000 0.491 246 S N 0.454 116.261 115.700 0.180 0.000 2.589 246 S HA 0.081 3.561 4.470 -1.650 0.000 0.265 246 S C 0.933 175.587 174.600 0.091 0.000 1.342 246 S CA -0.412 57.835 58.200 0.079 0.000 1.005 246 S CB 0.478 63.685 63.200 0.012 0.000 0.909 246 S HN 0.666 nan 8.310 nan 0.000 0.555 247 E N 0.795 121.039 120.200 0.073 0.000 2.118 247 E HA -0.201 3.159 4.350 -1.650 0.000 0.195 247 E C 1.238 177.870 176.600 0.054 0.000 0.992 247 E CA 1.665 58.135 56.400 0.116 0.000 0.804 247 E CB -0.269 29.500 29.700 0.114 0.000 0.741 247 E HN 0.672 nan 8.360 nan 0.000 0.458 248 D N 0.331 120.710 120.400 -0.034 0.000 2.097 248 D HA -0.145 3.506 4.640 -1.650 0.000 0.195 248 D C 1.931 178.170 176.300 -0.103 0.000 0.989 248 D CA 0.924 54.871 54.000 -0.089 0.000 0.827 248 D CB -0.273 40.461 40.800 -0.110 0.000 0.966 248 D HN 0.046 nan 8.370 nan 0.000 0.456 249 R N 0.607 121.005 120.500 -0.170 0.000 2.083 249 R HA -0.107 3.243 4.340 -1.650 0.000 0.237 249 R C 2.056 178.166 176.300 -0.317 0.000 1.137 249 R CA 1.672 57.540 56.100 -0.386 0.000 0.951 249 R CB -0.202 29.827 30.300 -0.452 0.000 0.851 249 R HN 0.127 nan 8.270 nan 0.000 0.434 250 A N 0.757 123.592 122.820 0.024 0.000 1.969 250 A HA -0.144 3.187 4.320 -1.650 0.000 0.218 250 A C 2.166 179.926 177.584 0.294 0.000 1.169 250 A CA 1.283 53.472 52.037 0.253 0.000 0.635 250 A CB -0.555 18.638 19.000 0.321 0.000 0.810 250 A HN 0.425 nan 8.150 nan 0.000 0.445 251 R N -1.450 119.203 120.500 0.256 0.000 2.091 251 R HA -0.183 3.168 4.340 -1.650 0.000 0.238 251 R C 1.953 178.424 176.300 0.285 0.000 1.136 251 R CA 1.988 58.256 56.100 0.279 0.000 0.959 251 R CB -0.477 29.740 30.300 -0.138 0.000 0.856 251 R HN 0.506 nan 8.270 nan 0.000 0.437 252 F N 0.357 120.269 119.950 -0.064 0.000 2.102 252 F HA -0.236 3.300 4.527 -1.651 0.000 0.298 252 F C 1.581 177.362 175.800 -0.032 0.000 1.105 252 F CA 1.485 59.402 58.000 -0.137 0.000 1.239 252 F CB -0.367 38.425 39.000 -0.346 0.000 0.991 252 F HN 0.012 nan 8.300 nan 0.000 0.474 253 Y N 0.673 121.086 120.300 0.187 0.000 2.181 253 Y HA -0.032 3.529 4.550 -1.649 0.000 0.288 253 Y C 2.735 178.657 175.900 0.038 0.000 1.146 253 Y CA 0.798 58.934 58.100 0.060 0.000 1.164 253 Y CB -1.583 36.967 38.460 0.150 0.000 0.982 253 Y HN 0.143 nan 8.280 nan 0.000 0.515 254 G N -0.411 108.605 108.800 0.361 0.000 2.418 254 G HA2 -0.202 2.768 3.960 -1.650 0.000 0.217 254 G HA3 -0.202 2.768 3.960 -1.650 0.000 0.217 254 G C 2.005 177.087 174.900 0.303 0.000 1.158 254 G CA 1.240 46.592 45.100 0.419 0.000 0.771 254 G HN 0.475 nan 8.290 nan 0.000 0.545 255 A N 1.209 124.165 122.820 0.228 0.000 1.896 255 A HA -0.202 3.129 4.320 -1.650 0.000 0.220 255 A C 2.199 179.778 177.584 -0.008 0.000 1.206 255 A CA 2.233 54.225 52.037 -0.075 0.000 0.647 255 A CB -0.564 18.206 19.000 -0.383 0.000 0.828 255 A HN 0.494 nan 8.150 nan 0.000 0.455 256 E N -0.670 119.366 120.200 -0.274 0.000 2.046 256 E HA -0.117 3.243 4.350 -1.650 0.000 0.190 256 E C 2.032 178.548 176.600 -0.140 0.000 0.982 256 E CA 1.114 57.193 56.400 -0.535 0.000 0.800 256 E CB -0.353 28.607 29.700 -1.233 0.000 0.756 256 E HN 0.698 nan 8.360 nan 0.000 0.449 257 I N 1.209 121.752 120.570 -0.046 0.000 2.145 257 I HA -0.306 2.874 4.170 -1.650 0.000 0.244 257 I C 2.473 178.663 176.117 0.122 0.000 1.075 257 I CA 1.112 62.443 61.300 0.051 0.000 1.332 257 I CB -0.326 37.729 38.000 0.091 0.000 1.033 257 I HN -0.034 nan 8.210 nan 0.000 0.410 258 V N -0.413 119.606 119.914 0.174 0.000 2.427 258 V HA -0.279 2.851 4.120 -1.650 0.000 0.248 258 V C 2.560 178.747 176.094 0.156 0.000 1.051 258 V CA 2.093 64.505 62.300 0.186 0.000 1.048 258 V CB -0.437 31.385 31.823 -0.001 0.000 0.666 258 V HN 0.476 nan 8.190 nan 0.000 0.456 259 S N 0.055 115.911 115.700 0.260 0.000 2.359 259 S HA -0.211 3.269 4.470 -1.650 0.000 0.224 259 S C 2.141 176.891 174.600 0.250 0.000 1.035 259 S CA 1.754 60.179 58.200 0.373 0.000 1.018 259 S CB -0.335 63.258 63.200 0.655 0.000 0.876 259 S HN 0.619 nan 8.310 nan 0.000 0.448 260 A N 0.768 123.693 122.820 0.175 0.000 1.969 260 A HA 0.108 3.439 4.320 -1.650 0.000 0.218 260 A C 2.157 179.665 177.584 -0.127 0.000 1.169 260 A CA 1.266 53.181 52.037 -0.205 0.000 0.635 260 A CB -0.561 18.433 19.000 -0.011 0.000 0.810 260 A HN 0.580 nan 8.150 nan 0.000 0.445 261 L N -1.079 120.107 121.223 -0.061 0.000 2.209 261 L HA -0.059 3.291 4.340 -1.650 0.000 0.207 261 L C 2.255 178.959 176.870 -0.277 0.000 1.094 261 L CA 1.077 55.776 54.840 -0.236 0.000 0.790 261 L CB -0.384 41.444 42.059 -0.386 0.000 0.932 261 L HN 0.353 nan 8.230 nan 0.000 0.447 262 D N -0.090 120.301 120.400 -0.014 0.000 2.116 262 D HA -0.311 3.339 4.640 -1.650 0.000 0.193 262 D C 2.053 178.387 176.300 0.057 0.000 0.998 262 D CA 1.651 55.680 54.000 0.048 0.000 0.836 262 D CB -0.082 40.749 40.800 0.052 0.000 0.951 262 D HN 0.346 nan 8.370 nan 0.000 0.449 263 Y N 0.660 120.916 120.300 -0.075 0.000 2.114 263 Y HA -0.112 3.448 4.550 -1.650 0.000 0.284 263 Y C 2.190 178.071 175.900 -0.032 0.000 1.143 263 Y CA 1.543 59.611 58.100 -0.053 0.000 1.135 263 Y CB -0.461 37.908 38.460 -0.152 0.000 0.980 263 Y HN -0.002 nan 8.280 nan 0.000 0.499 264 L N -0.362 120.894 121.223 0.055 0.000 2.081 264 L HA -0.318 3.032 4.340 -1.650 0.000 0.212 264 L C 2.461 179.367 176.870 0.060 0.000 1.080 264 L CA 1.961 56.812 54.840 0.018 0.000 0.754 264 L CB -0.764 41.380 42.059 0.141 0.000 0.893 264 L HN 0.457 nan 8.230 nan 0.000 0.433 265 H N -1.947 117.097 119.070 -0.043 0.000 2.307 265 H HA -0.086 3.479 4.556 -1.650 0.000 0.303 265 H C 2.434 177.725 175.328 -0.062 0.000 1.073 265 H CA 1.148 57.179 56.048 -0.028 0.000 1.338 265 H CB 0.223 30.010 29.762 0.041 0.000 1.389 265 H HN 0.203 nan 8.280 nan 0.000 0.503 266 S N -0.368 115.363 115.700 0.052 0.000 2.458 266 S HA -0.049 3.431 4.470 -1.650 0.000 0.223 266 S C 1.703 176.241 174.600 -0.103 0.000 1.019 266 S CA 0.707 58.902 58.200 -0.008 0.000 0.937 266 S CB 0.301 63.505 63.200 0.006 0.000 0.788 266 S HN 0.366 nan 8.310 nan 0.000 0.511 267 E N -0.337 119.714 120.200 -0.247 0.000 2.372 267 E HA 0.182 3.543 4.350 -1.650 0.000 0.201 267 E C 1.251 177.653 176.600 -0.330 0.000 0.938 267 E CA 0.364 56.555 56.400 -0.348 0.000 0.944 267 E CB 0.371 29.718 29.700 -0.590 0.000 0.937 267 E HN -0.033 nan 8.360 nan 0.000 0.495 268 K N -0.059 120.142 120.400 -0.331 0.000 2.402 268 K HA 0.190 3.521 4.320 -1.650 0.000 0.203 268 K C -0.374 176.162 176.600 -0.107 0.000 1.077 268 K CA -0.012 56.151 56.287 -0.206 0.000 1.051 268 K CB 0.681 33.055 32.500 -0.210 0.000 0.907 268 K HN -0.072 nan 8.250 nan 0.000 0.554 269 N N 0.152 118.799 118.700 -0.088 0.000 2.740 269 N HA -0.162 3.589 4.740 -1.650 0.000 0.248 269 N C -1.472 174.015 175.510 -0.039 0.000 1.062 269 N CA 0.653 53.671 53.050 -0.054 0.000 0.704 269 N CB -1.241 37.212 38.487 -0.057 0.000 0.968 269 N HN -0.063 nan 8.380 nan 0.000 0.547 270 V N 0.106 120.021 119.914 0.001 0.000 2.604 270 V HA 0.545 3.676 4.120 -1.650 0.000 0.305 270 V C 0.319 176.472 176.094 0.097 0.000 1.043 270 V CA -0.856 61.465 62.300 0.036 0.000 0.888 270 V CB 2.541 34.408 31.823 0.074 0.000 0.995 270 V HN -0.067 nan 8.190 nan 0.000 0.429 271 V N 4.287 124.219 119.914 0.030 0.000 2.435 271 V HA 0.235 3.365 4.120 -1.650 0.000 0.290 271 V C 0.363 176.528 176.094 0.117 0.000 1.030 271 V CA -0.256 62.063 62.300 0.033 0.000 0.881 271 V CB 1.280 33.049 31.823 -0.090 0.000 0.983 271 V HN 0.906 nan 8.190 nan 0.000 0.445 272 Y N 4.419 124.749 120.300 0.050 0.000 2.314 272 Y HA 0.027 3.586 4.550 -1.651 0.000 0.294 272 Y C 1.955 177.828 175.900 -0.044 0.000 1.119 272 Y CA 1.331 59.440 58.100 0.015 0.000 1.179 272 Y CB 0.086 38.546 38.460 0.000 0.000 1.025 272 Y HN 0.710 nan 8.280 nan 0.000 0.541 273 R N -1.259 119.143 120.500 -0.163 0.000 3.769 273 R HA -0.253 3.097 4.340 -1.650 0.000 0.443 273 R C -0.176 175.947 176.300 -0.294 0.000 0.647 273 R CA 1.523 57.495 56.100 -0.214 0.000 1.563 273 R CB -1.921 28.271 30.300 -0.180 0.000 2.174 273 R HN 0.380 nan 8.270 nan 0.000 0.403 274 D N 0.426 120.517 120.400 -0.516 0.000 2.895 274 D HA 0.224 3.874 4.640 -1.650 0.000 0.350 274 D C -0.872 175.325 176.300 -0.172 0.000 1.389 274 D CA -0.372 53.386 54.000 -0.403 0.000 0.812 274 D CB 0.333 40.809 40.800 -0.540 0.000 1.164 274 D HN 0.023 nan 8.370 nan 0.000 0.455 275 L N 2.014 123.271 121.223 0.057 0.000 2.455 275 L HA 0.276 3.626 4.340 -1.650 0.000 0.272 275 L C 0.124 176.795 176.870 -0.332 0.000 1.174 275 L CA 0.897 55.782 54.840 0.074 0.000 0.869 275 L CB 0.033 42.156 42.059 0.107 0.000 1.130 275 L HN 0.191 nan 8.230 nan 0.000 0.474 276 K N 2.473 122.646 120.400 -0.378 0.000 2.711 276 K HA 0.207 3.537 4.320 -1.650 0.000 0.294 276 K C -0.043 176.419 176.600 -0.230 0.000 1.037 276 K CA -0.954 54.890 56.287 -0.737 0.000 0.858 276 K CB 0.342 32.111 32.500 -1.218 0.000 1.521 276 K HN 0.357 nan 8.250 nan 0.000 0.386 277 L N 0.555 121.739 121.223 -0.065 0.000 2.127 277 L HA -0.185 3.165 4.340 -1.650 0.000 0.211 277 L C 1.636 178.544 176.870 0.064 0.000 1.089 277 L CA 1.631 56.513 54.840 0.071 0.000 0.757 277 L CB -0.463 41.719 42.059 0.206 0.000 0.899 277 L HN 0.711 nan 8.230 nan 0.000 0.434 278 E N -0.117 120.054 120.200 -0.048 0.000 2.204 278 E HA -0.123 3.237 4.350 -1.650 0.000 0.194 278 E C 1.243 177.844 176.600 0.002 0.000 0.989 278 E CA 0.651 57.045 56.400 -0.010 0.000 0.824 278 E CB -0.082 29.544 29.700 -0.123 0.000 0.756 278 E HN 0.348 nan 8.360 nan 0.000 0.477 279 N N -0.111 118.559 118.700 -0.050 0.000 2.276 279 N HA 0.135 3.885 4.740 -1.650 0.000 0.212 279 N C -0.796 174.676 175.510 -0.063 0.000 1.127 279 N CA 0.203 53.221 53.050 -0.052 0.000 0.834 279 N CB 0.490 38.955 38.487 -0.036 0.000 1.014 279 N HN 0.084 nan 8.380 nan 0.000 0.491 280 L N 0.938 122.144 121.223 -0.028 0.000 2.372 280 L HA 0.491 3.841 4.340 -1.650 0.000 0.273 280 L C -0.425 176.434 176.870 -0.019 0.000 0.989 280 L CA -0.192 54.624 54.840 -0.040 0.000 0.841 280 L CB 1.286 43.320 42.059 -0.041 0.000 1.225 280 L HN -0.162 nan 8.230 nan 0.000 0.414 281 M N 3.545 123.133 119.600 -0.020 0.000 2.761 281 M HA 0.630 4.120 4.480 -1.650 0.000 0.305 281 M C -0.905 175.374 176.300 -0.036 0.000 1.235 281 M CA -0.819 54.471 55.300 -0.016 0.000 0.850 281 M CB 2.678 35.291 32.600 0.021 0.000 1.744 281 M HN 0.331 nan 8.290 nan 0.000 0.480 282 L N 0.753 121.949 121.223 -0.044 0.000 2.334 282 L HA 0.450 3.800 4.340 -1.650 0.000 0.273 282 L C -0.426 176.441 176.870 -0.004 0.000 1.013 282 L CA -1.015 53.813 54.840 -0.020 0.000 0.816 282 L CB 1.465 43.489 42.059 -0.058 0.000 1.278 282 L HN 0.684 nan 8.230 nan 0.000 0.431 283 D N 0.884 121.310 120.400 0.043 0.000 2.447 283 D HA 0.082 3.732 4.640 -1.650 0.000 0.265 283 D C 0.871 177.161 176.300 -0.016 0.000 1.250 283 D CA -0.649 53.360 54.000 0.015 0.000 1.046 283 D CB 0.539 41.384 40.800 0.074 0.000 1.095 283 D HN 0.536 nan 8.370 nan 0.000 0.555 284 K N -0.390 119.996 120.400 -0.023 0.000 2.211 284 K HA -0.179 3.152 4.320 -1.650 0.000 0.204 284 K C 0.262 176.829 176.600 -0.056 0.000 1.047 284 K CA 1.398 57.665 56.287 -0.033 0.000 0.935 284 K CB -0.343 32.149 32.500 -0.013 0.000 0.728 284 K HN 0.415 nan 8.250 nan 0.000 0.452 285 D N 0.248 120.635 120.400 -0.022 0.000 2.348 285 D HA 0.039 3.689 4.640 -1.650 0.000 0.211 285 D C 1.060 177.244 176.300 -0.193 0.000 0.998 285 D CA 1.009 54.965 54.000 -0.074 0.000 0.873 285 D CB 0.530 41.346 40.800 0.027 0.000 0.925 285 D HN 0.530 nan 8.370 nan 0.000 0.524 286 G N 1.061 109.783 108.800 -0.130 0.000 2.138 286 G HA2 -0.190 2.781 3.960 -1.650 0.000 0.193 286 G HA3 -0.190 2.781 3.960 -1.650 0.000 0.193 286 G C -0.065 174.848 174.900 0.023 0.000 0.998 286 G CA -0.493 44.541 45.100 -0.109 0.000 0.668 286 G HN 0.314 nan 8.290 nan 0.000 0.516 287 H N 0.204 119.393 119.070 0.198 0.000 2.487 287 H HA 0.397 3.962 4.556 -1.651 0.000 0.333 287 H C 1.107 176.540 175.328 0.174 0.000 1.114 287 H CA -0.589 55.625 56.048 0.275 0.000 1.310 287 H CB 1.037 30.983 29.762 0.306 0.000 1.462 287 H HN 0.072 nan 8.280 nan 0.000 0.516 288 I N 2.896 123.604 120.570 0.230 0.000 2.815 288 I HA -0.103 3.077 4.170 -1.650 0.000 0.291 288 I C 0.679 176.912 176.117 0.193 0.000 1.209 288 I CA 0.503 61.854 61.300 0.085 0.000 1.431 288 I CB 0.032 37.996 38.000 -0.060 0.000 1.351 288 I HN 0.246 nan 8.210 nan 0.000 0.585 289 K N 6.985 127.457 120.400 0.120 0.000 2.426 289 K HA 0.527 3.857 4.320 -1.650 0.000 0.254 289 K C -0.612 176.034 176.600 0.077 0.000 0.936 289 K CA -0.686 55.685 56.287 0.141 0.000 0.801 289 K CB 2.175 34.749 32.500 0.123 0.000 1.139 289 K HN 0.403 nan 8.250 nan 0.000 0.424 290 I N 2.932 123.553 120.570 0.085 0.000 2.371 290 I HA 0.100 3.280 4.170 -1.650 0.000 0.290 290 I C 1.133 177.243 176.117 -0.011 0.000 1.028 290 I CA -0.135 61.132 61.300 -0.054 0.000 1.345 290 I CB 1.090 38.959 38.000 -0.218 0.000 1.407 290 I HN 0.598 nan 8.210 nan 0.000 0.501 291 T N 1.160 115.638 114.554 -0.126 0.000 2.938 291 T HA 0.354 3.714 4.350 -1.650 0.000 0.285 291 T C -0.590 173.885 174.700 -0.375 0.000 1.028 291 T CA -0.734 61.311 62.100 -0.093 0.000 1.005 291 T CB 1.492 70.380 68.868 0.034 0.000 1.157 291 T HN 0.613 nan 8.240 nan 0.000 0.550 292 D N 0.022 120.286 120.400 -0.226 0.000 5.070 292 D HA -0.154 3.496 4.640 -1.650 0.000 0.239 292 D C -0.753 175.290 176.300 -0.427 0.000 1.194 292 D CA 0.599 54.471 54.000 -0.214 0.000 1.284 292 D CB -0.805 39.920 40.800 -0.125 0.000 0.729 292 D HN 0.616 nan 8.370 nan 0.000 0.365 293 F N 0.005 119.936 119.950 -0.031 0.000 2.688 293 F HA 0.274 3.810 4.527 -1.651 0.000 0.310 293 F C 2.259 177.976 175.800 -0.138 0.000 1.098 293 F CA 0.065 58.053 58.000 -0.020 0.000 1.228 293 F CB 0.824 39.817 39.000 -0.012 0.000 1.042 293 F HN 0.442 nan 8.300 nan 0.000 0.557 294 G N 0.350 109.095 108.800 -0.091 0.000 2.471 294 G HA2 -0.112 2.858 3.960 -1.650 0.000 0.219 294 G HA3 -0.112 2.858 3.960 -1.650 0.000 0.219 294 G C 1.370 176.099 174.900 -0.287 0.000 1.125 294 G CA 0.530 45.552 45.100 -0.130 0.000 0.775 294 G HN 0.354 nan 8.290 nan 0.000 0.548 295 L N 0.824 121.820 121.223 -0.379 0.000 2.611 295 L HA 0.234 3.584 4.340 -1.650 0.000 0.229 295 L C 0.631 177.338 176.870 -0.272 0.000 1.137 295 L CA -0.875 53.720 54.840 -0.408 0.000 0.901 295 L CB -0.235 41.554 42.059 -0.451 0.000 1.098 295 L HN 0.042 nan 8.230 nan 0.000 0.456 296 C N 0.935 120.128 119.300 -0.179 0.000 2.679 296 C HA 0.135 3.605 4.460 -1.650 0.000 0.417 296 C C 0.948 175.920 174.990 -0.031 0.000 1.302 296 C CA -0.400 58.579 59.018 -0.066 0.000 1.973 296 C CB -0.010 27.774 27.740 0.073 0.000 2.715 296 C HN 0.190 nan 8.230 nan 0.000 0.628 297 K N 2.119 122.506 120.400 -0.021 0.000 2.211 297 K HA 0.341 3.672 4.320 -1.650 0.000 0.275 297 K C -0.085 176.504 176.600 -0.017 0.000 1.024 297 K CA 0.172 56.444 56.287 -0.024 0.000 0.887 297 K CB 0.441 32.912 32.500 -0.049 0.000 1.084 297 K HN 0.715 nan 8.250 nan 0.000 0.463 298 E N 1.130 121.319 120.200 -0.018 0.000 2.314 298 E HA 0.374 3.734 4.350 -1.650 0.000 0.262 298 E C 0.397 176.974 176.600 -0.037 0.000 1.093 298 E CA 0.093 56.480 56.400 -0.021 0.000 0.908 298 E CB 0.722 30.413 29.700 -0.015 0.000 1.091 298 E HN 0.777 nan 8.360 nan 0.000 0.425 299 G N 1.266 110.043 108.800 -0.039 0.000 2.180 299 G HA2 -0.252 2.719 3.960 -1.650 0.000 0.263 299 G HA3 -0.252 2.719 3.960 -1.650 0.000 0.263 299 G C 0.162 175.029 174.900 -0.055 0.000 0.989 299 G CA -0.038 45.035 45.100 -0.044 0.000 0.692 299 G HN 0.298 nan 8.290 nan 0.000 0.526 300 I N 0.536 121.067 120.570 -0.066 0.000 2.371 300 I HA 0.403 3.583 4.170 -1.650 0.000 0.290 300 I C 0.474 176.543 176.117 -0.081 0.000 1.028 300 I CA -0.068 61.180 61.300 -0.086 0.000 1.345 300 I CB 1.421 39.352 38.000 -0.116 0.000 1.407 300 I HN 0.078 nan 8.210 nan 0.000 0.501 301 K N 6.230 126.588 120.400 -0.071 0.000 2.507 301 K HA 0.274 3.604 4.320 -1.650 0.000 0.251 301 K C -0.815 175.757 176.600 -0.047 0.000 0.943 301 K CA -0.344 55.911 56.287 -0.053 0.000 0.794 301 K CB 1.597 34.072 32.500 -0.042 0.000 1.188 301 K HN 0.610 nan 8.250 nan 0.000 0.428 302 D N 1.673 122.053 120.400 -0.033 0.000 3.301 302 D HA -0.231 3.419 4.640 -1.650 0.000 0.217 302 D C 0.713 176.997 176.300 -0.027 0.000 1.548 302 D CA 1.729 55.719 54.000 -0.016 0.000 1.118 302 D CB -0.813 39.980 40.800 -0.010 0.000 0.684 302 D HN 0.825 nan 8.370 nan 0.000 0.821 303 G N 0.007 108.798 108.800 -0.014 0.000 3.155 303 G HA2 0.373 3.343 3.960 -1.650 0.000 0.213 303 G HA3 0.373 3.343 3.960 -1.650 0.000 0.213 303 G C 0.543 175.420 174.900 -0.038 0.000 1.196 303 G CA 0.895 45.987 45.100 -0.015 0.000 0.846 303 G HN 0.716 nan 8.290 nan 0.000 0.516 304 A N 0.802 123.590 122.820 -0.054 0.000 2.561 304 A HA 0.478 3.808 4.320 -1.650 0.000 0.234 304 A C 1.090 178.613 177.584 -0.102 0.000 1.055 304 A CA 0.759 52.754 52.037 -0.070 0.000 0.756 304 A CB 0.054 19.012 19.000 -0.071 0.000 0.986 304 A HN 0.626 nan 8.150 nan 0.000 0.505 305 T N 0.226 114.712 114.554 -0.114 0.000 2.936 305 T HA 0.762 4.122 4.350 -1.650 0.000 0.282 305 T C -0.139 174.417 174.700 -0.240 0.000 1.003 305 T CA -0.179 61.819 62.100 -0.170 0.000 1.005 305 T CB 1.234 70.029 68.868 -0.122 0.000 1.097 305 T HN 1.482 nan 8.240 nan 0.000 0.532 306 M N -0.555 118.805 119.600 -0.400 0.000 2.773 306 M HA 0.688 4.179 4.480 -1.650 0.000 0.270 306 M C -2.271 173.671 176.300 -0.597 0.000 1.238 306 M CA -1.006 54.005 55.300 -0.481 0.000 0.832 306 M CB 2.040 34.331 32.600 -0.516 0.000 1.672 306 M HN 0.694 nan 8.290 nan 0.000 0.480 310 C N 2.090 121.136 119.300 -0.423 0.000 3.306 310 C HA 1.053 4.524 4.460 -1.650 0.000 0.335 310 C C 0.186 174.950 174.990 -0.376 0.000 1.382 310 C CA -0.132 58.669 59.018 -0.361 0.000 1.254 310 C CB 1.320 28.968 27.740 -0.154 0.000 1.555 310 C HN 2.251 nan 8.230 nan 0.000 0.463 311 G N 0.600 109.220 108.800 -0.301 0.000 2.250 311 G HA2 0.414 3.384 3.960 -1.650 0.000 0.189 311 G HA3 0.414 3.384 3.960 -1.650 0.000 0.189 311 G C -0.722 174.065 174.900 -0.189 0.000 1.298 311 G CA 0.164 45.111 45.100 -0.256 0.000 1.246 311 G HN 1.587 nan 8.290 nan 0.000 0.513 312 T N 2.531 117.017 114.554 -0.113 0.000 2.879 312 T HA 0.598 3.959 4.350 -1.650 0.000 0.290 312 T C -1.767 172.967 174.700 0.056 0.000 0.993 312 T CA -0.522 61.570 62.100 -0.013 0.000 0.975 312 T CB 2.700 71.590 68.868 0.035 0.000 0.981 312 T HN 0.227 nan 8.240 nan 0.000 0.439 313 P HA -0.125 nan 4.420 nan 0.000 0.217 313 P C 1.061 178.450 177.300 0.149 0.000 1.151 313 P CA 1.109 64.222 63.100 0.021 0.000 0.849 313 P CB 0.287 31.724 31.700 -0.438 0.000 0.787 314 E N -2.607 117.681 120.200 0.147 0.000 2.409 314 E HA -0.120 3.240 4.350 -1.650 0.000 0.198 314 E C 0.935 177.522 176.600 -0.020 0.000 1.024 314 E CA 0.961 57.417 56.400 0.094 0.000 0.861 314 E CB -0.573 29.141 29.700 0.025 0.000 0.788 314 E HN 0.490 nan 8.360 nan 0.000 0.521 315 Y N -0.867 119.515 120.300 0.135 0.000 2.481 315 Y HA 0.268 3.829 4.550 -1.648 0.000 0.247 315 Y C 0.254 176.277 175.900 0.205 0.000 1.151 315 Y CA -0.472 57.750 58.100 0.204 0.000 1.238 315 Y CB 0.541 39.066 38.460 0.108 0.000 1.179 315 Y HN -0.137 nan 8.280 nan 0.000 0.524 316 L N 1.164 122.447 121.223 0.100 0.000 2.453 316 L HA 0.239 3.589 4.340 -1.650 0.000 0.272 316 L C 0.661 177.234 176.870 -0.496 0.000 1.182 316 L CA -0.482 54.235 54.840 -0.205 0.000 0.858 316 L CB 0.425 42.273 42.059 -0.351 0.000 1.120 316 L HN 0.103 nan 8.230 nan 0.000 0.474 317 A N 5.022 127.354 122.820 -0.813 0.000 2.340 317 A HA 0.397 3.727 4.320 -1.650 0.000 0.268 317 A C -1.623 175.374 177.584 -0.978 0.000 1.100 317 A CA -1.343 49.833 52.037 -1.436 0.000 0.803 317 A CB 0.369 18.820 19.000 -0.916 0.000 1.043 317 A HN 0.596 nan 8.150 nan 0.000 0.488 318 P HA -0.249 nan 4.420 nan 0.000 0.216 318 P C 1.274 178.325 177.300 -0.415 0.000 1.154 318 P CA 1.876 64.606 63.100 -0.617 0.000 0.865 318 P CB 0.173 31.573 31.700 -0.500 0.000 0.789 319 E N -0.626 119.354 120.200 -0.366 0.000 2.347 319 E HA -0.063 3.297 4.350 -1.650 0.000 0.196 319 E C 1.686 178.159 176.600 -0.212 0.000 1.008 319 E CA 0.967 57.243 56.400 -0.207 0.000 0.852 319 E CB -1.012 28.622 29.700 -0.111 0.000 0.783 319 E HN 0.134 nan 8.360 nan 0.000 0.505 320 V N 1.423 121.120 119.914 -0.361 0.000 2.535 320 V HA -0.116 3.014 4.120 -1.650 0.000 0.246 320 V C 2.489 178.483 176.094 -0.167 0.000 1.045 320 V CA 0.870 62.969 62.300 -0.335 0.000 1.058 320 V CB -0.373 31.126 31.823 -0.540 0.000 0.689 320 V HN 0.180 nan 8.190 nan 0.000 0.461 321 L N -0.427 120.628 121.223 -0.279 0.000 2.141 321 L HA -0.074 3.276 4.340 -1.650 0.000 0.209 321 L C 2.436 179.166 176.870 -0.234 0.000 1.094 321 L CA 1.088 55.748 54.840 -0.300 0.000 0.763 321 L CB -0.500 41.310 42.059 -0.416 0.000 0.908 321 L HN 0.293 nan 8.230 nan 0.000 0.437 322 E N -0.280 119.804 120.200 -0.194 0.000 2.478 322 E HA -0.185 3.176 4.350 -1.650 0.000 0.198 322 E C 0.309 176.840 176.600 -0.115 0.000 1.046 322 E CA 0.457 56.772 56.400 -0.141 0.000 0.870 322 E CB -0.115 29.513 29.700 -0.120 0.000 0.818 322 E HN 0.306 nan 8.360 nan 0.000 0.527 323 D N 0.586 120.915 120.400 -0.119 0.000 2.981 323 D HA -0.139 3.511 4.640 -1.650 0.000 0.223 323 D C -0.621 175.663 176.300 -0.027 0.000 1.151 323 D CA 0.355 54.302 54.000 -0.087 0.000 0.827 323 D CB -1.158 39.567 40.800 -0.126 0.000 1.101 323 D HN 0.068 nan 8.370 nan 0.000 0.426 324 N N 0.892 119.589 118.700 -0.004 0.000 2.493 324 N HA 0.202 3.953 4.740 -1.650 0.000 0.275 324 N C -0.228 175.343 175.510 0.102 0.000 1.186 324 N CA -0.212 52.854 53.050 0.028 0.000 0.978 324 N CB 0.530 39.023 38.487 0.010 0.000 1.184 324 N HN 0.091 nan 8.380 nan 0.000 0.487 325 D N 0.437 120.866 120.400 0.047 0.000 2.443 325 D HA 0.097 3.747 4.640 -1.650 0.000 0.239 325 D C -0.188 176.154 176.300 0.069 0.000 1.136 325 D CA 0.764 54.764 54.000 0.001 0.000 0.879 325 D CB 0.237 41.007 40.800 -0.050 0.000 1.195 325 D HN 0.409 nan 8.370 nan 0.000 0.443 326 Y N -1.355 118.917 120.300 -0.046 0.000 2.638 326 Y HA 0.749 4.309 4.550 -1.650 0.000 0.339 326 Y C -0.017 175.851 175.900 -0.053 0.000 1.084 326 Y CA -1.256 56.814 58.100 -0.051 0.000 1.068 326 Y CB 1.131 39.551 38.460 -0.067 0.000 1.294 326 Y HN 0.337 nan 8.280 nan 0.000 0.480 327 G N 0.019 108.903 108.800 0.140 0.000 3.105 327 G HA2 0.410 3.380 3.960 -1.650 0.000 0.277 327 G HA3 0.410 3.380 3.960 -1.650 0.000 0.277 327 G C -0.326 174.601 174.900 0.045 0.000 1.375 327 G CA -1.057 44.050 45.100 0.011 0.000 0.962 327 G HN 0.876 nan 8.290 nan 0.000 0.541 328 R N -0.747 119.703 120.500 -0.083 0.000 2.249 328 R HA 0.021 3.371 4.340 -1.650 0.000 0.230 328 R C 2.159 178.376 176.300 -0.137 0.000 1.121 328 R CA 1.503 57.463 56.100 -0.234 0.000 0.997 328 R CB -0.484 29.442 30.300 -0.624 0.000 0.867 328 R HN 0.378 nan 8.270 nan 0.000 0.465 329 A N 2.198 125.056 122.820 0.064 0.000 2.139 329 A HA -0.152 3.178 4.320 -1.650 0.000 0.221 329 A C 2.437 180.107 177.584 0.143 0.000 1.159 329 A CA 1.666 53.830 52.037 0.212 0.000 0.662 329 A CB -0.712 18.480 19.000 0.319 0.000 0.796 329 A HN 0.348 nan 8.150 nan 0.000 0.463 330 V N -1.699 118.263 119.914 0.079 0.000 2.380 330 V HA -0.300 2.830 4.120 -1.650 0.000 0.251 330 V C 1.771 177.915 176.094 0.084 0.000 1.063 330 V CA 2.464 64.799 62.300 0.060 0.000 1.055 330 V CB -0.975 30.811 31.823 -0.062 0.000 0.657 330 V HN 0.436 nan 8.190 nan 0.000 0.455 331 D N -0.322 120.025 120.400 -0.090 0.000 2.219 331 D HA -0.109 3.542 4.640 -1.650 0.000 0.205 331 D C 1.818 178.010 176.300 -0.179 0.000 0.970 331 D CA 1.593 55.480 54.000 -0.187 0.000 0.851 331 D CB -0.311 40.276 40.800 -0.355 0.000 0.943 331 D HN 0.782 nan 8.370 nan 0.000 0.488 332 W N 0.193 121.636 121.300 0.239 0.000 2.476 332 W HA -0.009 3.661 4.660 -1.649 0.000 0.281 332 W C 2.360 178.991 176.519 0.187 0.000 1.230 332 W CA -0.558 56.898 57.345 0.184 0.000 1.287 332 W CB -0.527 29.029 29.460 0.161 0.000 1.108 332 W HN 0.002 nan 8.180 nan 0.000 0.567 333 W N 1.813 123.255 121.300 0.236 0.000 2.315 333 W HA -0.228 3.442 4.660 -1.650 0.000 0.323 333 W C 1.977 178.597 176.519 0.168 0.000 1.233 333 W CA 2.592 60.032 57.345 0.159 0.000 1.267 333 W CB -1.115 28.390 29.460 0.075 0.000 1.160 333 W HN -0.004 nan 8.180 nan 0.000 0.474 334 G N 1.141 110.130 108.800 0.314 0.000 2.432 334 G HA2 -0.298 2.672 3.960 -1.650 0.000 0.219 334 G HA3 -0.298 2.672 3.960 -1.650 0.000 0.219 334 G C 1.402 176.409 174.900 0.178 0.000 1.135 334 G CA 1.056 46.321 45.100 0.274 0.000 0.767 334 G HN 0.337 nan 8.290 nan 0.000 0.550 335 L N 1.320 122.653 121.223 0.182 0.000 2.156 335 L HA 0.267 3.617 4.340 -1.650 0.000 0.208 335 L C 2.674 179.623 176.870 0.131 0.000 1.095 335 L CA 2.008 56.969 54.840 0.202 0.000 0.770 335 L CB -0.767 41.499 42.059 0.345 0.000 0.914 335 L HN 0.113 nan 8.230 nan 0.000 0.439 336 G N -0.832 107.988 108.800 0.034 0.000 2.418 336 G HA2 -0.192 2.778 3.960 -1.650 0.000 0.217 336 G HA3 -0.192 2.778 3.960 -1.650 0.000 0.217 336 G C 1.481 176.318 174.900 -0.106 0.000 1.158 336 G CA 1.034 46.079 45.100 -0.091 0.000 0.771 336 G HN 0.304 nan 8.290 nan 0.000 0.545 337 V N 0.312 120.127 119.914 -0.166 0.000 2.427 337 V HA -0.127 3.003 4.120 -1.650 0.000 0.248 337 V C 2.985 179.135 176.094 0.093 0.000 1.051 337 V CA 1.278 63.505 62.300 -0.122 0.000 1.048 337 V CB -0.008 31.742 31.823 -0.123 0.000 0.666 337 V HN 0.248 nan 8.190 nan 0.000 0.456 338 V N -0.632 119.394 119.914 0.187 0.000 2.270 338 V HA -0.254 2.877 4.120 -1.650 0.000 0.245 338 V C 2.543 178.736 176.094 0.165 0.000 1.043 338 V CA 1.780 64.211 62.300 0.217 0.000 1.014 338 V CB -0.590 31.359 31.823 0.209 0.000 0.645 338 V HN 0.385 nan 8.190 nan 0.000 0.447 339 M N -0.907 118.776 119.600 0.139 0.000 2.108 339 M HA -0.252 3.239 4.480 -1.650 0.000 0.257 339 M C 2.180 178.501 176.300 0.035 0.000 1.071 339 M CA 1.991 57.345 55.300 0.091 0.000 1.093 339 M CB -1.398 31.209 32.600 0.012 0.000 1.345 339 M HN 0.494 nan 8.290 nan 0.000 0.403 340 Y N 1.312 121.567 120.300 -0.075 0.000 2.114 340 Y HA -0.241 3.319 4.550 -1.650 0.000 0.284 340 Y C 2.330 178.175 175.900 -0.092 0.000 1.143 340 Y CA 2.117 60.145 58.100 -0.119 0.000 1.135 340 Y CB -0.161 38.183 38.460 -0.193 0.000 0.980 340 Y HN 0.347 nan 8.280 nan 0.000 0.499 341 E N -0.303 119.979 120.200 0.136 0.000 2.077 341 E HA -0.256 3.104 4.350 -1.650 0.000 0.193 341 E C 2.209 178.772 176.600 -0.062 0.000 0.989 341 E CA 1.661 58.088 56.400 0.044 0.000 0.800 341 E CB -0.251 29.489 29.700 0.067 0.000 0.746 341 E HN 0.573 nan 8.360 nan 0.000 0.452 342 M N -0.184 119.406 119.600 -0.016 0.000 2.080 342 M HA -0.179 3.311 4.480 -1.650 0.000 0.260 342 M C 2.283 178.560 176.300 -0.039 0.000 1.068 342 M CA 1.624 56.904 55.300 -0.034 0.000 1.109 342 M CB -0.222 32.535 32.600 0.262 0.000 1.342 342 M HN 0.163 nan 8.290 nan 0.000 0.405 343 M N -1.704 117.865 119.600 -0.051 0.000 2.501 343 M HA -0.036 3.454 4.480 -1.650 0.000 0.261 343 M C 1.855 178.050 176.300 -0.174 0.000 1.129 343 M CA 0.505 55.763 55.300 -0.069 0.000 1.126 343 M CB 0.138 32.697 32.600 -0.067 0.000 1.359 343 M HN 0.360 nan 8.290 nan 0.000 0.471 344 C N -0.264 118.857 119.300 -0.299 0.000 2.611 344 C HA 0.354 3.824 4.460 -1.650 0.000 0.282 344 C C 1.791 176.664 174.990 -0.194 0.000 1.321 344 C CA 0.482 59.292 59.018 -0.345 0.000 1.747 344 C CB -0.317 26.985 27.740 -0.730 0.000 2.124 344 C HN 0.806 nan 8.230 nan 0.000 0.531 345 G N 1.626 110.331 108.800 -0.157 0.000 2.141 345 G HA2 -0.205 2.765 3.960 -1.650 0.000 0.242 345 G HA3 -0.205 2.765 3.960 -1.650 0.000 0.242 345 G C 0.036 174.885 174.900 -0.086 0.000 0.982 345 G CA 0.437 45.461 45.100 -0.127 0.000 0.662 345 G HN 0.792 nan 8.290 nan 0.000 0.527 346 R N -1.457 119.018 120.500 -0.041 0.000 2.733 346 R HA 0.707 4.058 4.340 -1.650 0.000 0.272 346 R C -0.665 175.676 176.300 0.067 0.000 1.029 346 R CA -1.248 54.841 56.100 -0.019 0.000 0.888 346 R CB 0.593 30.881 30.300 -0.021 0.000 1.251 346 R HN 0.167 nan 8.270 nan 0.000 0.464 347 L N 1.823 123.013 121.223 -0.055 0.000 2.461 347 L HA 0.210 3.560 4.340 -1.650 0.000 0.272 347 L C -1.208 175.531 176.870 -0.219 0.000 1.197 347 L CA -1.762 53.009 54.840 -0.114 0.000 0.836 347 L CB 0.963 42.927 42.059 -0.158 0.000 1.105 347 L HN 0.609 nan 8.230 nan 0.000 0.477 348 P HA -0.087 nan 4.420 nan 0.000 0.223 348 P C -0.369 176.227 177.300 -1.174 0.000 1.151 348 P CA 1.215 63.508 63.100 -1.345 0.000 0.787 348 P CB 0.175 30.908 31.700 -1.611 0.000 0.788 349 F N -1.336 118.516 119.950 -0.163 0.000 2.585 349 F HA 0.406 3.943 4.527 -1.650 0.000 0.319 349 F C -0.557 175.317 175.800 0.122 0.000 1.165 349 F CA -1.055 56.936 58.000 -0.015 0.000 0.949 349 F CB 1.341 40.354 39.000 0.022 0.000 1.218 349 F HN -0.277 nan 8.300 nan 0.000 0.453 350 Y N 3.829 124.178 120.300 0.082 0.000 2.406 350 Y HA 0.601 4.162 4.550 -1.650 0.000 0.340 350 Y C -1.045 174.884 175.900 0.050 0.000 0.975 350 Y CA -1.505 56.624 58.100 0.049 0.000 1.056 350 Y CB 1.666 40.133 38.460 0.011 0.000 1.210 350 Y HN 0.680 nan 8.280 nan 0.000 0.448 351 N N 3.778 122.011 118.700 -0.778 0.000 2.555 351 N HA 0.106 3.856 4.740 -1.650 0.000 0.265 351 N C -0.269 174.741 175.510 -0.832 0.000 1.135 351 N CA -0.297 52.349 53.050 -0.673 0.000 0.925 351 N CB 1.902 40.224 38.487 -0.276 0.000 1.662 351 N HN 0.844 nan 8.380 nan 0.000 0.489 352 Q N 0.059 119.483 119.800 -0.628 0.000 2.167 352 Q HA -0.100 3.251 4.340 -1.650 0.000 0.202 352 Q C -0.380 175.446 176.000 -0.290 0.000 0.970 352 Q CA 1.097 56.672 55.803 -0.379 0.000 0.855 352 Q CB -0.039 28.581 28.738 -0.198 0.000 0.911 352 Q HN 0.489 nan 8.270 nan 0.000 0.438 353 D N -0.430 119.804 120.400 -0.277 0.000 2.317 353 D HA 0.018 3.668 4.640 -1.650 0.000 0.252 353 D C 0.441 176.586 176.300 -0.257 0.000 1.174 353 D CA 0.084 53.922 54.000 -0.271 0.000 0.866 353 D CB 0.674 41.357 40.800 -0.196 0.000 1.127 353 D HN 0.116 nan 8.370 nan 0.000 0.467 354 H N 2.181 121.031 119.070 -0.367 0.000 2.387 354 H HA -0.104 3.462 4.556 -1.650 0.000 0.299 354 H C 1.070 175.824 175.328 -0.957 0.000 1.099 354 H CA 0.907 56.521 56.048 -0.723 0.000 1.315 354 H CB 0.555 29.883 29.762 -0.725 0.000 1.380 354 H HN 0.512 nan 8.280 nan 0.000 0.513 355 E N 0.761 120.725 120.200 -0.393 0.000 2.347 355 E HA -0.075 3.285 4.350 -1.650 0.000 0.196 355 E C 1.635 178.172 176.600 -0.106 0.000 1.008 355 E CA 0.482 56.758 56.400 -0.207 0.000 0.852 355 E CB 0.130 29.785 29.700 -0.076 0.000 0.783 355 E HN 0.494 nan 8.360 nan 0.000 0.505 356 K N 0.458 120.776 120.400 -0.137 0.000 2.211 356 K HA 0.037 3.367 4.320 -1.650 0.000 0.201 356 K C 2.201 178.771 176.600 -0.049 0.000 1.052 356 K CA 0.151 56.391 56.287 -0.079 0.000 0.973 356 K CB -0.104 32.338 32.500 -0.098 0.000 0.766 356 K HN 0.111 nan 8.250 nan 0.000 0.466 357 L N 0.454 121.620 121.223 -0.095 0.000 2.072 357 L HA -0.025 3.325 4.340 -1.650 0.000 0.205 357 L C 1.977 178.930 176.870 0.139 0.000 1.079 357 L CA 1.570 56.409 54.840 -0.002 0.000 0.752 357 L CB -0.488 41.546 42.059 -0.041 0.000 0.906 357 L HN -0.125 nan 8.230 nan 0.000 0.436 358 F N 0.820 120.756 119.950 -0.024 0.000 2.171 358 F HA -0.134 3.403 4.527 -1.650 0.000 0.300 358 F C 2.659 178.402 175.800 -0.095 0.000 1.090 358 F CA 1.324 59.283 58.000 -0.068 0.000 1.293 358 F CB -1.213 37.769 39.000 -0.030 0.000 1.013 358 F HN 0.422 nan 8.300 nan 0.000 0.486 359 E N 0.849 121.126 120.200 0.128 0.000 2.072 359 E HA -0.175 3.185 4.350 -1.650 0.000 0.191 359 E C 2.241 178.848 176.600 0.012 0.000 0.985 359 E CA 0.924 57.352 56.400 0.046 0.000 0.801 359 E CB -0.276 29.444 29.700 0.034 0.000 0.750 359 E HN 0.377 nan 8.360 nan 0.000 0.452 360 L N 0.833 122.078 121.223 0.037 0.000 2.013 360 L HA -0.236 3.114 4.340 -1.650 0.000 0.212 360 L C 2.736 179.495 176.870 -0.186 0.000 1.073 360 L CA 1.342 56.232 54.840 0.083 0.000 0.753 360 L CB -0.548 41.654 42.059 0.237 0.000 0.890 360 L HN 0.209 nan 8.230 nan 0.000 0.432 361 I N -0.268 120.046 120.570 -0.425 0.000 2.118 361 I HA -0.358 2.822 4.170 -1.650 0.000 0.241 361 I C 2.415 178.240 176.117 -0.487 0.000 1.070 361 I CA 1.672 62.485 61.300 -0.812 0.000 1.327 361 I CB -0.394 37.303 38.000 -0.505 0.000 1.034 361 I HN 0.219 nan 8.210 nan 0.000 0.405 362 L N -0.832 120.234 121.223 -0.262 0.000 2.217 362 L HA -0.124 3.226 4.340 -1.650 0.000 0.211 362 L C 2.342 179.155 176.870 -0.095 0.000 1.107 362 L CA 0.738 55.470 54.840 -0.180 0.000 0.783 362 L CB -0.241 41.739 42.059 -0.131 0.000 0.919 362 L HN 0.328 nan 8.230 nan 0.000 0.442 363 M N -1.671 117.895 119.600 -0.055 0.000 2.615 363 M HA 0.171 3.661 4.480 -1.650 0.000 0.262 363 M C 0.507 176.846 176.300 0.065 0.000 1.198 363 M CA 0.721 56.026 55.300 0.008 0.000 1.165 363 M CB 0.112 32.722 32.600 0.016 0.000 1.310 363 M HN -0.034 nan 8.290 nan 0.000 0.494 364 E N 1.239 121.518 120.200 0.130 0.000 2.191 364 E HA 0.278 3.639 4.350 -1.650 0.000 0.274 364 E C -0.388 176.393 176.600 0.302 0.000 0.948 364 E CA -0.363 56.167 56.400 0.217 0.000 0.802 364 E CB 1.588 31.444 29.700 0.261 0.000 1.137 364 E HN 0.038 nan 8.360 nan 0.000 0.397 365 E N 1.644 121.954 120.200 0.183 0.000 2.383 365 E HA 0.151 3.511 4.350 -1.650 0.000 0.264 365 E C 0.504 177.118 176.600 0.023 0.000 1.050 365 E CA -0.310 56.176 56.400 0.143 0.000 0.896 365 E CB 0.546 30.314 29.700 0.114 0.000 0.982 365 E HN 0.449 nan 8.360 nan 0.000 0.424 366 I N -0.287 120.203 120.570 -0.133 0.000 2.836 366 I HA 0.199 3.379 4.170 -1.650 0.000 0.285 366 I C 0.233 176.025 176.117 -0.542 0.000 1.174 366 I CA -0.520 60.474 61.300 -0.509 0.000 1.405 366 I CB 0.541 38.127 38.000 -0.689 0.000 1.385 366 I HN -0.024 nan 8.210 nan 0.000 0.594 367 R N 4.384 124.602 120.500 -0.470 0.000 2.486 367 R HA 0.508 3.858 4.340 -1.650 0.000 0.286 367 R C -1.381 174.720 176.300 -0.333 0.000 0.999 367 R CA -0.680 55.256 56.100 -0.273 0.000 0.993 367 R CB 0.938 31.172 30.300 -0.110 0.000 1.084 367 R HN 0.611 nan 8.270 nan 0.000 0.487 368 F N 2.584 122.559 119.950 0.042 0.000 2.434 368 F HA 0.342 3.879 4.527 -1.650 0.000 0.355 368 F C -1.599 174.182 175.800 -0.031 0.000 1.115 368 F CA -2.323 55.679 58.000 0.004 0.000 1.010 368 F CB 1.154 40.155 39.000 0.002 0.000 1.234 368 F HN 0.215 nan 8.300 nan 0.000 0.439 369 P HA -0.005 nan 4.420 nan 0.000 0.264 369 P C 0.733 178.062 177.300 0.048 0.000 1.173 369 P CA -0.062 63.056 63.100 0.030 0.000 0.761 369 P CB 0.734 32.412 31.700 -0.037 0.000 0.794 370 R N 1.352 121.871 120.500 0.033 0.000 2.357 370 R HA -0.043 3.307 4.340 -1.650 0.000 0.202 370 R C 1.358 177.660 176.300 0.005 0.000 1.047 370 R CA 1.196 57.308 56.100 0.019 0.000 1.034 370 R CB -1.133 29.175 30.300 0.014 0.000 0.875 370 R HN 0.634 nan 8.270 nan 0.000 0.473 371 T N -2.221 112.332 114.554 -0.001 0.000 3.067 371 T HA 0.050 3.410 4.350 -1.650 0.000 0.257 371 T C 0.916 175.613 174.700 -0.005 0.000 1.105 371 T CA -0.262 61.834 62.100 -0.007 0.000 1.104 371 T CB 0.029 68.888 68.868 -0.015 0.000 0.925 371 T HN -0.105 nan 8.240 nan 0.000 0.498 372 L N 3.338 124.559 121.223 -0.003 0.000 2.500 372 L HA 0.502 3.852 4.340 -1.650 0.000 0.272 372 L C 1.109 177.981 176.870 0.003 0.000 1.149 372 L CA -0.453 54.388 54.840 0.002 0.000 0.897 372 L CB -0.276 41.794 42.059 0.017 0.000 1.178 372 L HN 0.370 nan 8.230 nan 0.000 0.473 373 G N 6.076 114.889 108.800 0.020 0.000 2.630 373 G HA2 0.200 3.170 3.960 -1.650 0.000 0.236 373 G HA3 0.200 3.170 3.960 -1.650 0.000 0.236 373 G C -1.661 173.250 174.900 0.020 0.000 1.248 373 G CA -0.564 44.550 45.100 0.023 0.000 0.844 373 G HN 0.664 nan 8.290 nan 0.000 0.588 374 P HA -0.044 nan 4.420 nan 0.000 0.217 374 P C 1.150 178.471 177.300 0.035 0.000 1.151 374 P CA 1.069 64.161 63.100 -0.012 0.000 0.828 374 P CB 0.347 32.035 31.700 -0.020 0.000 0.788 375 E N 0.538 120.795 120.200 0.095 0.000 2.077 375 E HA -0.115 3.246 4.350 -1.650 0.000 0.193 375 E C 2.289 179.066 176.600 0.295 0.000 0.989 375 E CA 1.684 58.209 56.400 0.210 0.000 0.800 375 E CB -1.120 28.710 29.700 0.217 0.000 0.746 375 E HN 0.206 nan 8.360 nan 0.000 0.452 376 A N 0.851 123.809 122.820 0.231 0.000 1.898 376 A HA -0.184 3.146 4.320 -1.650 0.000 0.216 376 A C 2.049 179.586 177.584 -0.078 0.000 1.181 376 A CA 1.572 53.574 52.037 -0.057 0.000 0.620 376 A CB -0.374 18.645 19.000 0.032 0.000 0.819 376 A HN 0.098 nan 8.150 nan 0.000 0.442 377 K N -0.303 120.093 120.400 -0.006 0.000 2.063 377 K HA -0.158 3.172 4.320 -1.650 0.000 0.208 377 K C 2.391 178.993 176.600 0.004 0.000 1.048 377 K CA 1.645 57.912 56.287 -0.033 0.000 0.928 377 K CB -0.179 32.189 32.500 -0.221 0.000 0.713 377 K HN 0.472 nan 8.250 nan 0.000 0.442 378 S N 0.125 115.843 115.700 0.030 0.000 2.387 378 S HA -0.088 3.392 4.470 -1.650 0.000 0.226 378 S C 1.863 176.501 174.600 0.064 0.000 1.026 378 S CA 0.832 59.094 58.200 0.104 0.000 0.972 378 S CB -0.192 63.132 63.200 0.206 0.000 0.814 378 S HN 0.338 nan 8.310 nan 0.000 0.477 379 L N 1.548 122.711 121.223 -0.101 0.000 2.005 379 L HA 0.127 3.478 4.340 -1.650 0.000 0.207 379 L C 2.218 178.968 176.870 -0.201 0.000 1.072 379 L CA 1.681 56.260 54.840 -0.434 0.000 0.744 379 L CB -0.543 41.124 42.059 -0.653 0.000 0.895 379 L HN 0.364 nan 8.230 nan 0.000 0.433 380 L N -1.058 120.104 121.223 -0.102 0.000 2.046 380 L HA -0.204 3.147 4.340 -1.650 0.000 0.208 380 L C 2.525 179.449 176.870 0.089 0.000 1.077 380 L CA 1.303 56.148 54.840 0.008 0.000 0.747 380 L CB -0.805 41.319 42.059 0.109 0.000 0.896 380 L HN 0.288 nan 8.230 nan 0.000 0.432 381 S N 0.383 116.209 115.700 0.209 0.000 2.365 381 S HA -0.210 3.270 4.470 -1.650 0.000 0.221 381 S C 2.018 176.696 174.600 0.130 0.000 1.037 381 S CA 1.597 59.938 58.200 0.235 0.000 1.060 381 S CB -0.961 62.387 63.200 0.246 0.000 0.974 381 S HN 0.612 nan 8.310 nan 0.000 0.427 382 G N 1.128 109.976 108.800 0.080 0.000 2.432 382 G HA2 -0.110 2.860 3.960 -1.650 0.000 0.219 382 G HA3 -0.110 2.860 3.960 -1.650 0.000 0.219 382 G C 1.309 176.247 174.900 0.065 0.000 1.135 382 G CA 0.574 45.714 45.100 0.067 0.000 0.767 382 G HN 0.438 nan 8.290 nan 0.000 0.550 383 L N -0.481 120.754 121.223 0.020 0.000 2.291 383 L HA 0.209 3.559 4.340 -1.650 0.000 0.214 383 L C 1.829 178.735 176.870 0.061 0.000 1.120 383 L CA 0.391 55.265 54.840 0.056 0.000 0.799 383 L CB -0.002 42.068 42.059 0.019 0.000 0.925 383 L HN 0.154 nan 8.230 nan 0.000 0.446 384 L N -0.693 120.531 121.223 0.001 0.000 2.965 384 L HA 0.161 3.511 4.340 -1.650 0.000 0.254 384 L C 0.233 177.264 176.870 0.268 0.000 1.220 384 L CA -0.327 54.467 54.840 -0.078 0.000 1.023 384 L CB 0.063 41.926 42.059 -0.327 0.000 1.355 384 L HN -0.020 nan 8.230 nan 0.000 0.545 385 K N 1.378 121.933 120.400 0.259 0.000 2.489 385 K HA 0.006 3.336 4.320 -1.650 0.000 0.278 385 K C 0.812 177.616 176.600 0.339 0.000 1.000 385 K CA 0.231 56.673 56.287 0.259 0.000 1.012 385 K CB 1.096 33.708 32.500 0.187 0.000 0.903 385 K HN 0.180 nan 8.250 nan 0.000 0.485 386 K N 0.825 121.379 120.400 0.257 0.000 2.167 386 K HA -0.103 3.227 4.320 -1.650 0.000 0.203 386 K C 0.401 177.028 176.600 0.045 0.000 1.052 386 K CA 0.683 57.054 56.287 0.140 0.000 0.956 386 K CB 0.083 32.621 32.500 0.063 0.000 0.735 386 K HN 0.507 nan 8.250 nan 0.000 0.451 387 D N 1.610 122.054 120.400 0.073 0.000 2.325 387 D HA 0.027 3.677 4.640 -1.650 0.000 0.251 387 D C -1.629 174.725 176.300 0.089 0.000 1.196 387 D CA -2.431 51.601 54.000 0.054 0.000 0.866 387 D CB 1.349 42.178 40.800 0.050 0.000 1.101 387 D HN -0.105 nan 8.370 nan 0.000 0.476 388 P HA -0.160 nan 4.420 nan 0.000 0.220 388 P C 0.916 178.290 177.300 0.124 0.000 1.148 388 P CA 0.826 63.999 63.100 0.121 0.000 0.803 388 P CB 0.459 32.217 31.700 0.096 0.000 0.782 389 K N -0.115 120.339 120.400 0.090 0.000 2.147 389 K HA -0.091 3.239 4.320 -1.650 0.000 0.205 389 K C 2.218 178.868 176.600 0.083 0.000 1.049 389 K CA 1.260 57.595 56.287 0.079 0.000 0.936 389 K CB -0.539 31.995 32.500 0.057 0.000 0.722 389 K HN 0.159 nan 8.250 nan 0.000 0.446 390 Q N -0.110 119.744 119.800 0.090 0.000 2.392 390 Q HA 0.039 3.389 4.340 -1.650 0.000 0.203 390 Q C 0.310 176.377 176.000 0.111 0.000 0.917 390 Q CA 0.134 55.992 55.803 0.091 0.000 0.939 390 Q CB 0.361 29.152 28.738 0.089 0.000 1.063 390 Q HN 0.199 nan 8.270 nan 0.000 0.516 391 R N 1.009 121.593 120.500 0.139 0.000 2.539 391 R HA 0.152 3.502 4.340 -1.650 0.000 0.275 391 R C -0.375 175.999 176.300 0.123 0.000 1.077 391 R CA -0.475 55.725 56.100 0.167 0.000 1.097 391 R CB 0.409 30.858 30.300 0.247 0.000 1.018 391 R HN -0.020 nan 8.270 nan 0.000 0.483 392 L N 4.223 125.498 121.223 0.085 0.000 2.513 392 L HA 0.137 3.487 4.340 -1.650 0.000 0.272 392 L C 1.044 177.854 176.870 -0.100 0.000 1.187 392 L CA 2.060 56.900 54.840 -0.001 0.000 0.895 392 L CB 0.872 42.914 42.059 -0.028 0.000 1.147 392 L HN 0.985 nan 8.230 nan 0.000 0.483 393 G N 2.795 111.481 108.800 -0.191 0.000 2.175 393 G HA2 -0.251 2.719 3.960 -1.650 0.000 0.244 393 G HA3 -0.251 2.719 3.960 -1.650 0.000 0.244 393 G C 0.809 175.761 174.900 0.086 0.000 0.982 393 G CA 0.261 45.121 45.100 -0.400 0.000 0.641 393 G HN 1.184 nan 8.290 nan 0.000 0.527 394 G N 0.138 109.025 108.800 0.145 0.000 2.880 394 G HA2 0.505 3.475 3.960 -1.650 0.000 0.209 394 G HA3 0.505 3.475 3.960 -1.650 0.000 0.209 394 G C 0.983 175.966 174.900 0.137 0.000 1.157 394 G CA 1.185 46.410 45.100 0.208 0.000 0.779 394 G HN 1.148 nan 8.290 nan 0.000 0.539 395 G N -0.009 108.845 108.800 0.090 0.000 2.606 395 G HA2 0.360 3.330 3.960 -1.650 0.000 0.262 395 G HA3 0.360 3.330 3.960 -1.650 0.000 0.262 395 G C 1.410 176.350 174.900 0.068 0.000 1.394 395 G CA 0.729 45.869 45.100 0.066 0.000 1.044 395 G HN 0.352 nan 8.290 nan 0.000 0.553 396 S N -1.075 114.652 115.700 0.045 0.000 2.461 396 S HA -0.045 3.436 4.470 -1.650 0.000 0.228 396 S C 1.649 176.272 174.600 0.038 0.000 1.005 396 S CA 1.566 59.790 58.200 0.041 0.000 0.942 396 S CB -0.146 63.069 63.200 0.025 0.000 0.776 396 S HN 0.484 nan 8.310 nan 0.000 0.514 397 E N 1.411 121.624 120.200 0.021 0.000 2.347 397 E HA 0.153 3.513 4.350 -1.650 0.000 0.196 397 E C 0.882 177.481 176.600 -0.002 0.000 1.008 397 E CA 0.616 57.013 56.400 -0.004 0.000 0.852 397 E CB -0.482 29.200 29.700 -0.031 0.000 0.783 397 E HN 0.564 nan 8.360 nan 0.000 0.505 398 D N -0.216 120.213 120.400 0.048 0.000 3.608 398 D HA -0.380 3.270 4.640 -1.650 0.000 0.152 398 D C 1.271 177.506 176.300 -0.108 0.000 0.971 398 D CA 2.522 56.608 54.000 0.145 0.000 1.072 398 D CB -1.281 39.695 40.800 0.294 0.000 0.507 398 D HN 0.150 nan 8.370 nan 0.000 0.520 399 A N -0.258 122.531 122.820 -0.052 0.000 2.032 399 A HA -0.244 3.087 4.320 -1.650 0.000 0.221 399 A C 1.898 179.216 177.584 -0.443 0.000 1.165 399 A CA 2.706 54.487 52.037 -0.428 0.000 0.645 399 A CB -0.474 18.435 19.000 -0.153 0.000 0.807 399 A HN 0.449 nan 8.150 nan 0.000 0.453 400 K N -0.109 120.124 120.400 -0.278 0.000 2.147 400 K HA -0.178 3.152 4.320 -1.650 0.000 0.205 400 K C 1.751 178.213 176.600 -0.231 0.000 1.049 400 K CA 1.388 57.515 56.287 -0.266 0.000 0.936 400 K CB -0.332 32.072 32.500 -0.159 0.000 0.722 400 K HN 0.778 nan 8.250 nan 0.000 0.446 401 E N 0.812 120.888 120.200 -0.207 0.000 2.150 401 E HA -0.100 3.260 4.350 -1.650 0.000 0.193 401 E C 1.985 178.505 176.600 -0.132 0.000 0.985 401 E CA 0.509 56.826 56.400 -0.137 0.000 0.814 401 E CB 0.037 29.669 29.700 -0.114 0.000 0.752 401 E HN 0.236 nan 8.360 nan 0.000 0.466 402 I N 0.331 120.727 120.570 -0.290 0.000 2.286 402 I HA -0.238 2.943 4.170 -1.650 0.000 0.245 402 I C 2.361 178.458 176.117 -0.033 0.000 1.104 402 I CA 0.839 62.025 61.300 -0.190 0.000 1.397 402 I CB -0.050 37.687 38.000 -0.438 0.000 1.072 402 I HN 0.141 nan 8.210 nan 0.000 0.417 403 M N -0.062 119.316 119.600 -0.369 0.000 2.358 403 M HA -0.209 3.281 4.480 -1.650 0.000 0.264 403 M C 2.083 178.477 176.300 0.157 0.000 1.064 403 M CA 1.422 56.429 55.300 -0.488 0.000 1.093 403 M CB -0.331 31.404 32.600 -1.443 0.000 1.401 403 M HN 0.347 nan 8.290 nan 0.000 0.440 404 Q N -0.192 119.667 119.800 0.099 0.000 2.319 404 Q HA 0.003 3.353 4.340 -1.650 0.000 0.202 404 Q C 0.502 176.640 176.000 0.231 0.000 0.896 404 Q CA -0.051 55.849 55.803 0.163 0.000 0.942 404 Q CB 0.092 28.863 28.738 0.054 0.000 1.083 404 Q HN 0.442 nan 8.270 nan 0.000 0.510 405 H N 1.943 121.151 119.070 0.231 0.000 2.790 405 H HA 0.016 3.582 4.556 -1.650 0.000 0.358 405 H C 0.776 176.250 175.328 0.242 0.000 1.103 405 H CA 0.810 56.990 56.048 0.220 0.000 1.426 405 H CB 0.944 30.860 29.762 0.257 0.000 1.424 405 H HN 0.368 nan 8.280 nan 0.000 0.599 406 R N 3.155 123.500 120.500 -0.258 0.000 2.237 406 R HA -0.122 3.228 4.340 -1.650 0.000 0.219 406 R C 1.912 178.252 176.300 0.067 0.000 1.080 406 R CA 1.090 57.143 56.100 -0.077 0.000 0.995 406 R CB -0.450 29.756 30.300 -0.158 0.000 0.875 406 R HN 0.446 nan 8.270 nan 0.000 0.462 407 F N 1.366 121.401 119.950 0.142 0.000 2.126 407 F HA -0.085 3.452 4.527 -1.650 0.000 0.299 407 F C 0.976 176.671 175.800 -0.174 0.000 1.096 407 F CA 1.271 59.258 58.000 -0.020 0.000 1.255 407 F CB 0.009 38.936 39.000 -0.122 0.000 0.997 407 F HN -0.083 nan 8.300 nan 0.000 0.479 408 F N 0.781 120.868 119.950 0.229 0.000 2.664 408 F HA 0.409 3.946 4.527 -1.649 0.000 0.301 408 F C 1.234 177.046 175.800 0.021 0.000 1.126 408 F CA -0.138 57.921 58.000 0.099 0.000 1.373 408 F CB -1.377 37.879 39.000 0.426 0.000 1.042 408 F HN -0.038 nan 8.300 nan 0.000 0.535 409 A N 0.213 123.092 122.820 0.097 0.000 2.587 409 A HA 0.344 3.675 4.320 -1.650 0.000 0.235 409 A C 1.641 179.220 177.584 -0.008 0.000 1.044 409 A CA 0.683 52.750 52.037 0.050 0.000 0.754 409 A CB -0.675 18.327 19.000 0.002 0.000 0.968 409 A HN 0.990 nan 8.150 nan 0.000 0.509 410 G N 1.040 109.837 108.800 -0.005 0.000 2.283 410 G HA2 -0.195 2.775 3.960 -1.650 0.000 0.280 410 G HA3 -0.195 2.775 3.960 -1.650 0.000 0.280 410 G C 0.015 174.857 174.900 -0.096 0.000 1.029 410 G CA 0.474 45.546 45.100 -0.046 0.000 0.840 410 G HN 0.733 nan 8.290 nan 0.000 0.505 411 I N 0.298 120.776 120.570 -0.154 0.000 2.377 411 I HA 0.355 3.536 4.170 -1.650 0.000 0.293 411 I C 0.373 176.232 176.117 -0.430 0.000 0.987 411 I CA -0.694 60.410 61.300 -0.327 0.000 1.185 411 I CB 1.947 39.653 38.000 -0.491 0.000 1.341 411 I HN -0.149 nan 8.210 nan 0.000 0.455 412 V N 6.516 126.222 119.914 -0.347 0.000 2.333 412 V HA 0.127 3.257 4.120 -1.650 0.000 0.274 412 V C 0.364 176.300 176.094 -0.263 0.000 1.028 412 V CA -0.379 61.749 62.300 -0.287 0.000 0.851 412 V CB 1.173 32.754 31.823 -0.404 0.000 1.000 412 V HN 0.806 nan 8.190 nan 0.000 0.456 413 W N 1.544 122.814 121.300 -0.050 0.000 2.402 413 W HA -0.118 3.551 4.660 -1.651 0.000 0.286 413 W C 2.288 178.839 176.519 0.054 0.000 1.221 413 W CA 1.076 58.420 57.345 -0.003 0.000 1.257 413 W CB 0.122 29.568 29.460 -0.023 0.000 1.120 413 W HN 0.608 nan 8.180 nan 0.000 0.551 414 Q N -0.527 119.386 119.800 0.188 0.000 2.119 414 Q HA -0.210 3.140 4.340 -1.650 0.000 0.201 414 Q C 1.783 177.949 176.000 0.276 0.000 0.972 414 Q CA 1.703 57.613 55.803 0.178 0.000 0.847 414 Q CB -0.303 28.483 28.738 0.080 0.000 0.903 414 Q HN 0.518 nan 8.270 nan 0.000 0.433 415 H N -1.187 117.946 119.070 0.104 0.000 2.333 415 H HA -0.077 3.489 4.556 -1.650 0.000 0.302 415 H C 2.304 177.683 175.328 0.085 0.000 1.075 415 H CA 0.838 56.930 56.048 0.074 0.000 1.348 415 H CB 0.275 30.057 29.762 0.032 0.000 1.393 415 H HN 0.054 nan 8.280 nan 0.000 0.509 416 V N 1.125 121.150 119.914 0.185 0.000 2.226 416 V HA -0.400 2.730 4.120 -1.650 0.000 0.254 416 V C 2.166 178.441 176.094 0.302 0.000 1.065 416 V CA 2.434 64.823 62.300 0.148 0.000 1.039 416 V CB -0.823 31.018 31.823 0.029 0.000 0.653 416 V HN 0.470 nan 8.190 nan 0.000 0.450 417 Y N 0.995 121.411 120.300 0.193 0.000 2.165 417 Y HA -0.240 3.321 4.550 -1.649 0.000 0.286 417 Y C 2.424 178.250 175.900 -0.124 0.000 1.155 417 Y CA 2.247 60.368 58.100 0.035 0.000 1.164 417 Y CB -0.116 38.365 38.460 0.035 0.000 0.978 417 Y HN 0.395 nan 8.280 nan 0.000 0.513 418 E N 0.233 120.483 120.200 0.084 0.000 2.502 418 E HA -0.033 3.328 4.350 -1.650 0.000 0.194 418 E C 0.066 176.613 176.600 -0.089 0.000 1.062 418 E CA 0.293 56.679 56.400 -0.024 0.000 0.867 418 E CB 0.111 29.875 29.700 0.105 0.000 0.888 418 E HN 0.293 nan 8.360 nan 0.000 0.510 419 K N -0.113 120.254 120.400 -0.054 0.000 3.167 419 K HA -0.233 3.097 4.320 -1.650 0.000 0.272 419 K C 0.116 176.772 176.600 0.094 0.000 1.137 419 K CA 0.553 56.822 56.287 -0.031 0.000 0.800 419 K CB -1.215 31.137 32.500 -0.246 0.000 1.253 419 K HN 0.091 nan 8.250 nan 0.000 0.497 420 K N 0.452 120.901 120.400 0.082 0.000 2.404 420 K HA 0.217 3.547 4.320 -1.650 0.000 0.194 420 K C 0.621 177.276 176.600 0.093 0.000 1.023 420 K CA 0.087 56.394 56.287 0.033 0.000 1.094 420 K CB 0.327 32.745 32.500 -0.137 0.000 0.841 420 K HN 0.170 nan 8.250 nan 0.000 0.523 421 L N 0.889 122.238 121.223 0.210 0.000 2.375 421 L HA 0.184 3.534 4.340 -1.650 0.000 0.271 421 L C 0.193 177.216 176.870 0.254 0.000 1.107 421 L CA -0.477 54.508 54.840 0.243 0.000 0.806 421 L CB 1.536 43.787 42.059 0.320 0.000 1.146 421 L HN -0.077 nan 8.230 nan 0.000 0.447 422 S N 2.888 118.633 115.700 0.077 0.000 2.448 422 S HA 0.238 3.718 4.470 -1.650 0.000 0.279 422 S C -2.155 172.221 174.600 -0.372 0.000 1.195 422 S CA -1.052 57.090 58.200 -0.096 0.000 1.051 422 S CB 0.589 63.717 63.200 -0.120 0.000 0.948 422 S HN 0.319 nan 8.310 nan 0.000 0.493 423 P HA 0.113 nan 4.420 nan 0.000 0.265 423 P C -1.824 175.012 177.300 -0.773 0.000 1.193 423 P CA -1.057 61.440 63.100 -1.005 0.000 0.765 423 P CB 0.131 31.442 31.700 -0.649 0.000 0.823 424 P HA 0.054 nan 4.420 nan 0.000 0.240 424 P C -0.307 176.823 177.300 -0.283 0.000 1.190 424 P CA 0.672 63.463 63.100 -0.515 0.000 0.781 424 P CB 0.252 31.631 31.700 -0.535 0.000 0.931 425 F N 1.126 120.814 119.950 -0.436 0.000 2.539 425 F HA 0.575 4.112 4.527 -1.651 0.000 0.328 425 F C -0.551 175.081 175.800 -0.280 0.000 1.148 425 F CA -1.644 56.172 58.000 -0.307 0.000 0.940 425 F CB 1.577 40.394 39.000 -0.304 0.000 1.194 425 F HN -0.433 nan 8.300 nan 0.000 0.438 426 K N 8.517 128.424 120.400 -0.821 0.000 2.264 426 K HA 0.526 3.856 4.320 -1.650 0.000 0.277 426 K C -2.912 172.981 176.600 -1.179 0.000 1.067 426 K CA -2.445 53.384 56.287 -0.764 0.000 0.900 426 K CB 0.832 33.080 32.500 -0.420 0.000 1.124 426 K HN 0.264 nan 8.250 nan 0.000 0.469 427 P HA -0.037 nan 4.420 nan 0.000 0.264 427 P C -0.873 176.329 177.300 -0.164 0.000 1.183 427 P CA 0.187 62.927 63.100 -0.600 0.000 0.763 427 P CB 0.456 32.029 31.700 -0.212 0.000 0.807 428 Q N 2.168 122.061 119.800 0.154 0.000 2.810 428 Q HA 0.230 3.580 4.340 -1.650 0.000 0.236 428 Q C -0.194 175.896 176.000 0.150 0.000 1.278 428 Q CA -0.415 55.457 55.803 0.116 0.000 1.065 428 Q CB 0.350 29.162 28.738 0.123 0.000 1.364 428 Q HN 0.301 nan 8.270 nan 0.000 0.570 429 V N -0.985 118.997 119.914 0.115 0.000 2.472 429 V HA 0.422 3.552 4.120 -1.650 0.000 0.290 429 V C 1.261 177.374 176.094 0.033 0.000 1.037 429 V CA -0.463 61.888 62.300 0.085 0.000 0.908 429 V CB 1.349 33.247 31.823 0.126 0.000 0.985 429 V HN 0.547 nan 8.190 nan 0.000 0.454 430 T N 0.416 114.979 114.554 0.015 0.000 3.088 430 T HA 0.245 3.605 4.350 -1.650 0.000 0.259 430 T C 0.711 175.408 174.700 -0.005 0.000 1.122 430 T CA 0.665 62.766 62.100 0.003 0.000 1.095 430 T CB -0.415 68.452 68.868 -0.002 0.000 0.930 430 T HN 1.540 nan 8.240 nan 0.000 0.508 431 S N -1.176 114.519 115.700 -0.010 0.000 2.636 431 S HA 0.387 3.867 4.470 -1.650 0.000 0.266 431 S C 0.060 174.619 174.600 -0.069 0.000 1.147 431 S CA -0.896 57.281 58.200 -0.039 0.000 0.815 431 S CB 1.192 64.363 63.200 -0.049 0.000 1.119 431 S HN -0.090 nan 8.310 nan 0.000 0.470 432 E N 0.930 121.030 120.200 -0.167 0.000 2.338 432 E HA -0.050 3.310 4.350 -1.650 0.000 0.197 432 E C 1.286 177.675 176.600 -0.351 0.000 1.007 432 E CA 1.719 57.945 56.400 -0.291 0.000 0.849 432 E CB -0.034 29.357 29.700 -0.515 0.000 0.774 432 E HN 0.810 nan 8.360 nan 0.000 0.506 433 T N -1.992 112.382 114.554 -0.300 0.000 3.200 433 T HA 0.043 3.404 4.350 -1.650 0.000 0.284 433 T C -0.000 174.660 174.700 -0.067 0.000 1.009 433 T CA -0.562 61.391 62.100 -0.246 0.000 0.907 433 T CB 0.166 68.866 68.868 -0.280 0.000 1.120 433 T HN -0.237 nan 8.240 nan 0.000 0.534 434 D N 3.206 123.609 120.400 0.005 0.000 2.383 434 D HA 0.085 3.735 4.640 -1.650 0.000 0.245 434 D C 1.173 177.541 176.300 0.113 0.000 1.263 434 D CA 0.032 54.052 54.000 0.033 0.000 0.936 434 D CB 0.979 41.793 40.800 0.022 0.000 1.053 434 D HN 0.410 nan 8.370 nan 0.000 0.507 435 T N 1.029 115.642 114.554 0.099 0.000 3.500 435 T HA 0.022 3.382 4.350 -1.650 0.000 0.244 435 T C 1.496 176.304 174.700 0.179 0.000 0.962 435 T CA -0.483 61.747 62.100 0.216 0.000 0.932 435 T CB -0.428 68.480 68.868 0.066 0.000 1.096 435 T HN 0.505 nan 8.240 nan 0.000 0.617 436 R N -0.359 120.123 120.500 -0.031 0.000 2.241 436 R HA -0.078 3.272 4.340 -1.650 0.000 0.224 436 R C 0.533 176.559 176.300 -0.456 0.000 1.101 436 R CA 1.033 56.988 56.100 -0.241 0.000 0.995 436 R CB -0.701 29.364 30.300 -0.393 0.000 0.870 436 R HN 0.474 nan 8.270 nan 0.000 0.463 437 Y N -0.139 120.007 120.300 -0.256 0.000 2.524 437 Y HA 0.354 3.914 4.550 -1.652 0.000 0.266 437 Y C -0.369 174.612 175.900 -1.532 0.000 1.180 437 Y CA -0.960 56.470 58.100 -1.117 0.000 1.244 437 Y CB 0.133 38.146 38.460 -0.744 0.000 1.125 437 Y HN -0.109 nan 8.280 nan 0.000 0.524 438 F N -0.029 119.649 119.950 -0.453 0.000 2.492 438 F HA 0.325 3.865 4.527 -1.645 0.000 0.327 438 F C 0.346 176.204 175.800 0.098 0.000 1.079 438 F CA -1.482 56.456 58.000 -0.103 0.000 0.967 438 F CB 0.899 39.950 39.000 0.085 0.000 1.169 438 F HN -0.156 nan 8.300 nan 0.000 0.472 439 D N 2.011 122.682 120.400 0.452 0.000 2.389 439 D HA -0.008 3.642 4.640 -1.650 0.000 0.247 439 D C 0.969 177.384 176.300 0.191 0.000 1.128 439 D CA 0.313 54.507 54.000 0.324 0.000 0.884 439 D CB 1.171 42.079 40.800 0.180 0.000 1.194 439 D HN 0.705 nan 8.370 nan 0.000 0.441 440 E N 1.525 121.796 120.200 0.118 0.000 2.209 440 E HA -0.225 3.135 4.350 -1.650 0.000 0.196 440 E C 1.549 178.142 176.600 -0.012 0.000 0.993 440 E CA 0.649 57.087 56.400 0.064 0.000 0.819 440 E CB 0.186 29.913 29.700 0.045 0.000 0.745 440 E HN 0.564 nan 8.360 nan 0.000 0.477 441 E N -0.344 119.768 120.200 -0.146 0.000 2.169 441 E HA -0.235 3.125 4.350 -1.650 0.000 0.202 441 E C 1.318 177.759 176.600 -0.264 0.000 1.016 441 E CA 1.482 57.706 56.400 -0.294 0.000 0.817 441 E CB -0.013 29.370 29.700 -0.529 0.000 0.736 441 E HN 0.210 nan 8.360 nan 0.000 0.462 442 F N -0.371 119.642 119.950 0.105 0.000 2.419 442 F HA 0.049 3.588 4.527 -1.647 0.000 0.283 442 F C 2.829 178.670 175.800 0.069 0.000 1.044 442 F CA 1.114 59.169 58.000 0.093 0.000 1.376 442 F CB -0.962 38.110 39.000 0.120 0.000 1.131 442 F HN 0.066 nan 8.300 nan 0.000 0.585 443 T N -1.226 113.482 114.554 0.255 0.000 2.867 443 T HA 0.026 3.387 4.350 -1.650 0.000 0.268 443 T C 1.719 176.478 174.700 0.098 0.000 1.057 443 T CA 0.898 63.086 62.100 0.146 0.000 1.136 443 T CB -0.640 68.302 68.868 0.124 0.000 0.874 443 T HN 0.139 nan 8.240 nan 0.000 0.466 444 A N 0.966 123.838 122.820 0.086 0.000 2.346 444 A HA 0.326 3.657 4.320 -1.650 0.000 0.242 444 A C 0.633 178.254 177.584 0.062 0.000 1.323 444 A CA -0.427 51.645 52.037 0.058 0.000 0.940 444 A CB -0.488 18.535 19.000 0.039 0.000 0.943 444 A HN 0.678 nan 8.150 nan 0.000 0.501 445 Q N -0.151 119.701 119.800 0.086 0.000 2.274 445 Q HA 0.481 3.831 4.340 -1.650 0.000 0.260 445 Q C -0.334 175.708 176.000 0.070 0.000 0.974 445 Q CA -0.495 55.358 55.803 0.083 0.000 0.876 445 Q CB 2.073 30.881 28.738 0.118 0.000 1.297 445 Q HN 0.624 nan 8.270 nan 0.000 0.446 446 M N 2.725 122.359 119.600 0.056 0.000 2.288 446 M HA 0.324 3.814 4.480 -1.650 0.000 0.334 446 M C -0.761 175.567 176.300 0.048 0.000 1.150 446 M CA -0.258 55.071 55.300 0.048 0.000 1.118 446 M CB 0.706 33.329 32.600 0.039 0.000 1.501 446 M HN 0.677 nan 8.290 nan 0.000 0.462 467 P HA 0.113 nan 4.420 nan 0.000 0.289 467 P C -0.670 176.754 177.300 0.207 0.000 1.299 467 P CA -0.418 62.733 63.100 0.085 0.000 0.766 467 P CB 0.654 32.314 31.700 -0.066 0.000 1.226 468 H N -0.907 118.218 119.070 0.092 0.000 2.548 468 H HA 0.365 3.929 4.556 -1.652 0.000 0.331 468 H C -0.946 174.501 175.328 0.198 0.000 1.093 468 H CA -0.203 55.943 56.048 0.163 0.000 1.367 468 H CB -0.107 29.712 29.762 0.095 0.000 1.455 468 H HN 0.053 nan 8.280 nan 0.000 0.519 469 F N 6.639 126.250 119.950 -0.564 0.000 2.361 469 F HA 0.301 3.842 4.527 -1.643 0.000 0.364 469 F C -2.041 173.530 175.800 -0.381 0.000 1.120 469 F CA -2.973 54.839 58.000 -0.313 0.000 1.102 469 F CB 0.940 39.854 39.000 -0.143 0.000 1.183 469 F HN 0.527 nan 8.300 nan 0.000 0.476 470 P HA 0.066 nan 4.420 nan 0.000 0.271 470 P C -0.454 176.941 177.300 0.157 0.000 1.216 470 P CA 0.015 63.191 63.100 0.128 0.000 0.771 470 P CB 0.432 32.227 31.700 0.158 0.000 0.864 471 Q N 0.278 120.200 119.800 0.203 0.000 2.437 471 Q HA -0.293 3.057 4.340 -1.650 0.000 0.274 471 Q C 0.550 176.669 176.000 0.198 0.000 1.165 471 Q CA 0.416 56.334 55.803 0.191 0.000 0.925 471 Q CB -2.677 26.148 28.738 0.144 0.000 1.327 471 Q HN 0.490 nan 8.270 nan 0.000 0.505 472 F N 2.043 122.033 119.950 0.067 0.000 2.134 472 F HA -0.123 3.406 4.527 -1.662 0.000 0.299 472 F C 0.980 176.838 175.800 0.097 0.000 1.097 472 F CA 1.390 59.422 58.000 0.053 0.000 1.264 472 F CB 0.310 39.282 39.000 -0.046 0.000 1.001 472 F HN 0.119 nan 8.300 nan 0.000 0.479 473 D N 0.093 120.723 120.400 0.384 0.000 2.488 473 D HA 0.012 3.662 4.640 -1.650 0.000 0.238 473 D C -0.957 175.519 176.300 0.294 0.000 1.138 473 D CA 0.890 55.103 54.000 0.355 0.000 0.873 473 D CB 0.735 41.717 40.800 0.305 0.000 1.183 473 D HN 0.325 nan 8.370 nan 0.000 0.458 474 Y N -0.275 120.120 120.300 0.159 0.000 2.656 474 Y HA 0.389 3.950 4.550 -1.648 0.000 0.334 474 Y C -1.581 174.447 175.900 0.213 0.000 1.179 474 Y CA -0.631 57.542 58.100 0.122 0.000 1.050 474 Y CB 1.969 40.449 38.460 0.033 0.000 1.308 474 Y HN 0.273 nan 8.280 nan 0.000 0.456 475 S N 1.886 116.953 115.700 -1.055 0.000 2.584 475 S HA 0.646 4.126 4.470 -1.650 0.000 0.280 475 S C -0.244 173.908 174.600 -0.747 0.000 1.162 475 S CA 0.065 57.983 58.200 -0.470 0.000 0.951 475 S CB 1.148 64.311 63.200 -0.062 0.000 1.108 475 S HN 1.116 nan 8.310 nan 0.000 0.464 476 A N 3.005 125.573 122.820 -0.420 0.000 1.878 476 A HA 0.506 3.836 4.320 -1.650 0.000 0.213 476 A C 1.010 178.529 177.584 -0.109 0.000 1.192 476 A CA 1.297 53.211 52.037 -0.205 0.000 0.619 476 A CB -1.040 17.940 19.000 -0.034 0.000 0.837 476 A HN 2.295 nan 8.150 nan 0.000 0.446 477 S N 0.000 115.651 115.700 -0.081 0.000 2.498 477 S HA 0.000 3.480 4.470 -1.650 0.000 0.327 477 S CA 0.000 58.187 58.200 -0.023 0.000 1.107 477 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517