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 2w5s_1_A DATA FIRST_RESID 218 DATA SEQUENCE SEDDLTKVLN YTKQRQTEPN PEYYGVAKKK NIIKIHLESF QTFLINKKVN DATA SEQUENCE GKEVTPFLNK LSSGKEQFTY FPNFFHQTGQ GKTSDSEFTM DNSLYGLPQG DATA SEQUENCE SAFSLKGDNT YQSLPAILDQ KQGYKSDVMH GDYKTFWNRD QVYKHFGIDK DATA SEQUENCE FYDATYYDMS DKNVVNLGLK DKIFFKDSAN YQAKMKSPFY SHLITLTNHY DATA SEQUENCE PFTLDEKDAT IEKSNTGDAT VDGYIQTARY LDEALEEYIN DLKKKGLYDN DATA SEQUENCE SVIMIYGDHY GISENHNNAM EKLLGEKITP AKFTDLNRTG FWIKIPGKSG DATA SEQUENCE GINNEYAGQV DVMPTILHLA GIDTKNYLMF GTDLFSKGHN QVVPFRNGDF DATA SEQUENCE ITKDYKYVNG KIYSNKNNEL ITTQPADFEK NKKQVEKDLE MSDNVLNGDL DATA SEQUENCE FRFYKNPDFK KVNPSKYKYE TGPK 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 218 S HA 0.000 nan 4.470 nan 0.000 0.327 218 S C 0.000 174.229 174.600 -0.619 0.000 1.055 218 S CA 0.000 57.904 58.200 -0.493 0.000 1.107 218 S CB 0.000 62.758 63.200 -0.737 0.000 0.593 219 E N 1.524 121.322 120.200 -0.671 0.000 2.204 219 E HA -0.181 4.171 4.350 0.003 0.000 0.195 219 E C 0.959 177.485 176.600 -0.124 0.000 0.990 219 E CA 1.195 57.433 56.400 -0.270 0.000 0.821 219 E CB -0.023 29.588 29.700 -0.148 0.000 0.750 219 E HN 0.432 nan 8.360 nan 0.000 0.477 220 D N 0.638 120.952 120.400 -0.144 0.000 2.117 220 D HA -0.152 4.490 4.640 0.003 0.000 0.198 220 D C 1.442 177.695 176.300 -0.078 0.000 0.982 220 D CA 0.959 54.903 54.000 -0.093 0.000 0.828 220 D CB -0.010 40.736 40.800 -0.091 0.000 0.967 220 D HN 0.238 nan 8.370 nan 0.000 0.464 221 D N 0.810 121.157 120.400 -0.088 0.000 2.123 221 D HA -0.146 4.496 4.640 0.003 0.000 0.196 221 D C 2.256 178.528 176.300 -0.047 0.000 0.992 221 D CA 0.383 54.349 54.000 -0.057 0.000 0.833 221 D CB -0.302 40.472 40.800 -0.042 0.000 0.954 221 D HN 0.181 nan 8.370 nan 0.000 0.455 222 L N 1.025 122.230 121.223 -0.030 0.000 2.017 222 L HA -0.158 4.184 4.340 0.003 0.000 0.208 222 L C 2.225 179.025 176.870 -0.116 0.000 1.073 222 L CA 1.824 56.627 54.840 -0.062 0.000 0.745 222 L CB -0.996 41.077 42.059 0.022 0.000 0.894 222 L HN -0.075 nan 8.230 nan 0.000 0.432 223 T N -0.111 114.392 114.554 -0.085 0.000 2.665 223 T HA -0.238 4.114 4.350 0.003 0.000 0.268 223 T C 1.834 176.494 174.700 -0.066 0.000 1.035 223 T CA 2.069 64.120 62.100 -0.083 0.000 1.151 223 T CB -0.248 68.589 68.868 -0.052 0.000 0.862 223 T HN 0.392 nan 8.240 nan 0.000 0.438 224 K N 0.523 120.894 120.400 -0.049 0.000 2.097 224 K HA -0.047 4.275 4.320 0.003 0.000 0.206 224 K C 2.306 178.905 176.600 -0.001 0.000 1.049 224 K CA 0.985 57.258 56.287 -0.024 0.000 0.933 224 K CB -0.368 32.114 32.500 -0.030 0.000 0.717 224 K HN 0.190 nan 8.250 nan 0.000 0.442 225 V N 1.739 121.636 119.914 -0.029 0.000 2.323 225 V HA -0.206 3.916 4.120 0.003 0.000 0.244 225 V C 2.223 178.300 176.094 -0.030 0.000 1.041 225 V CA 1.434 63.735 62.300 0.003 0.000 1.025 225 V CB -0.484 31.329 31.823 -0.017 0.000 0.656 225 V HN 0.250 nan 8.190 nan 0.000 0.451 226 L N 0.356 121.506 121.223 -0.122 0.000 2.013 226 L HA -0.227 4.114 4.340 0.003 0.000 0.212 226 L C 2.583 179.395 176.870 -0.096 0.000 1.073 226 L CA 1.766 56.510 54.840 -0.159 0.000 0.753 226 L CB -0.783 41.133 42.059 -0.238 0.000 0.890 226 L HN 0.392 nan 8.230 nan 0.000 0.432 227 N N -0.671 117.996 118.700 -0.055 0.000 2.069 227 N HA -0.259 4.483 4.740 0.003 0.000 0.191 227 N C 1.749 177.244 175.510 -0.024 0.000 1.031 227 N CA 1.399 54.429 53.050 -0.034 0.000 0.852 227 N CB -0.559 37.920 38.487 -0.013 0.000 1.018 227 N HN 0.323 nan 8.380 nan 0.000 0.423 228 Y N 1.888 122.131 120.300 -0.095 0.000 2.193 228 Y HA -0.218 4.334 4.550 0.003 0.000 0.285 228 Y C 2.305 178.127 175.900 -0.130 0.000 1.166 228 Y CA 2.023 60.072 58.100 -0.086 0.000 1.181 228 Y CB -0.616 37.816 38.460 -0.047 0.000 0.976 228 Y HN 0.185 nan 8.280 nan 0.000 0.520 229 T N -2.941 111.475 114.554 -0.230 0.000 3.129 229 T HA 0.039 4.391 4.350 0.003 0.000 0.251 229 T C 1.593 176.132 174.700 -0.269 0.000 1.117 229 T CA 0.141 62.027 62.100 -0.357 0.000 1.034 229 T CB -0.032 68.585 68.868 -0.418 0.000 0.968 229 T HN 0.063 nan 8.240 nan 0.000 0.526 230 K N 1.667 121.940 120.400 -0.212 0.000 2.031 230 K HA 0.004 4.326 4.320 0.003 0.000 0.205 230 K C 2.330 178.840 176.600 -0.150 0.000 1.049 230 K CA 1.143 57.342 56.287 -0.147 0.000 0.939 230 K CB -0.641 31.795 32.500 -0.107 0.000 0.717 230 K HN 0.554 nan 8.250 nan 0.000 0.438 231 Q N 1.352 121.039 119.800 -0.189 0.000 2.135 231 Q HA -0.175 4.167 4.340 0.003 0.000 0.204 231 Q C 1.950 177.860 176.000 -0.151 0.000 0.981 231 Q CA 1.544 57.249 55.803 -0.163 0.000 0.856 231 Q CB 0.030 28.655 28.738 -0.189 0.000 0.902 231 Q HN 0.324 nan 8.270 nan 0.000 0.425 232 R N 0.144 120.535 120.500 -0.183 0.000 2.280 232 R HA -0.008 4.334 4.340 0.003 0.000 0.207 232 R C 0.068 176.308 176.300 -0.099 0.000 1.043 232 R CA 0.112 56.123 56.100 -0.149 0.000 1.006 232 R CB -0.186 30.011 30.300 -0.172 0.000 0.885 232 R HN 0.270 nan 8.270 nan 0.000 0.467 233 Q N 2.327 122.076 119.800 -0.086 0.000 2.283 233 Q HA -0.002 4.340 4.340 0.003 0.000 0.301 233 Q C -0.271 175.723 176.000 -0.009 0.000 1.063 233 Q CA 0.931 56.712 55.803 -0.037 0.000 0.952 233 Q CB 0.940 29.659 28.738 -0.031 0.000 1.166 233 Q HN 0.357 nan 8.270 nan 0.000 0.381 234 T N -0.925 113.654 114.554 0.042 0.000 2.912 234 T HA 0.382 4.734 4.350 0.003 0.000 0.288 234 T C -0.297 174.443 174.700 0.066 0.000 1.030 234 T CA -1.220 60.913 62.100 0.055 0.000 1.020 234 T CB 1.698 70.619 68.868 0.088 0.000 1.056 234 T HN 0.276 nan 8.240 nan 0.000 0.480 235 E N 2.365 122.561 120.200 -0.006 0.000 2.313 235 E HA 0.352 4.704 4.350 0.003 0.000 0.276 235 E C -2.316 174.204 176.600 -0.134 0.000 1.031 235 E CA -2.276 54.059 56.400 -0.108 0.000 0.857 235 E CB 0.526 30.160 29.700 -0.111 0.000 1.040 235 E HN 0.496 nan 8.360 nan 0.000 0.408 236 P HA -0.036 nan 4.420 nan 0.000 0.268 236 P C 0.004 177.263 177.300 -0.067 0.000 1.208 236 P CA -0.171 62.761 63.100 -0.279 0.000 0.777 236 P CB 0.436 31.775 31.700 -0.602 0.000 0.875 237 N N 3.197 121.969 118.700 0.121 0.000 2.431 237 N HA 0.040 4.782 4.740 0.003 0.000 0.265 237 N C -1.611 174.005 175.510 0.177 0.000 1.184 237 N CA -1.733 51.428 53.050 0.186 0.000 0.943 237 N CB 0.139 38.837 38.487 0.353 0.000 1.080 237 N HN 0.156 nan 8.380 nan 0.000 0.477 238 P HA -0.130 nan 4.420 nan 0.000 0.218 238 P C 0.523 177.865 177.300 0.071 0.000 1.146 238 P CA 1.247 64.396 63.100 0.083 0.000 0.813 238 P CB 0.294 32.014 31.700 0.034 0.000 0.778 239 E N -2.108 118.106 120.200 0.023 0.000 2.338 239 E HA -0.144 4.208 4.350 0.003 0.000 0.197 239 E C 0.992 177.393 176.600 -0.332 0.000 1.007 239 E CA 1.069 57.368 56.400 -0.168 0.000 0.849 239 E CB -0.305 29.234 29.700 -0.269 0.000 0.774 239 E HN 0.494 nan 8.360 nan 0.000 0.506 240 Y N -1.531 118.778 120.300 0.014 0.000 2.430 240 Y HA 0.068 4.620 4.550 0.003 0.000 0.254 240 Y C 0.473 176.420 175.900 0.079 0.000 1.088 240 Y CA -0.677 57.412 58.100 -0.018 0.000 1.267 240 Y CB 0.299 38.711 38.460 -0.080 0.000 1.204 240 Y HN -0.042 nan 8.280 nan 0.000 0.515 241 Y N 2.018 122.387 120.300 0.115 0.000 2.677 241 Y HA 0.330 4.882 4.550 0.003 0.000 0.335 241 Y C 1.316 177.240 175.900 0.041 0.000 1.162 241 Y CA 0.447 58.587 58.100 0.067 0.000 1.483 241 Y CB 0.119 38.586 38.460 0.010 0.000 1.209 241 Y HN 0.414 nan 8.280 nan 0.000 0.528 242 G N 3.417 112.004 108.800 -0.355 0.000 2.196 242 G HA2 -0.357 3.605 3.960 0.003 0.000 0.268 242 G HA3 -0.357 3.605 3.960 0.003 0.000 0.268 242 G C 0.967 175.781 174.900 -0.143 0.000 0.975 242 G CA 0.918 45.811 45.100 -0.345 0.000 0.648 242 G HN 1.434 nan 8.290 nan 0.000 0.538 243 V N -2.793 117.081 119.914 -0.067 0.000 2.720 243 V HA 0.384 4.506 4.120 0.003 0.000 0.256 243 V C 2.180 178.246 176.094 -0.046 0.000 1.082 243 V CA 2.314 64.580 62.300 -0.058 0.000 1.101 243 V CB -0.357 31.427 31.823 -0.065 0.000 0.693 243 V HN 1.603 nan 8.190 nan 0.000 0.479 244 A N -0.187 122.619 122.820 -0.024 0.000 2.535 244 A HA 0.372 4.694 4.320 0.003 0.000 0.273 244 A C 0.980 178.571 177.584 0.012 0.000 1.267 244 A CA -0.166 51.866 52.037 -0.009 0.000 0.940 244 A CB -0.362 18.644 19.000 0.011 0.000 1.101 244 A HN 0.598 nan 8.150 nan 0.000 0.521 245 K N 1.648 122.039 120.400 -0.014 0.000 2.504 245 K HA -0.038 4.284 4.320 0.003 0.000 0.278 245 K C 0.236 176.850 176.600 0.023 0.000 1.025 245 K CA 0.842 57.134 56.287 0.007 0.000 1.093 245 K CB -0.249 32.225 32.500 -0.044 0.000 0.873 245 K HN 0.330 nan 8.250 nan 0.000 0.483 246 K N 1.160 121.613 120.400 0.088 0.000 3.274 246 K HA -0.267 4.055 4.320 0.003 0.000 0.305 246 K C -0.665 175.865 176.600 -0.116 0.000 1.225 246 K CA 1.350 57.594 56.287 -0.072 0.000 0.904 246 K CB -0.950 31.480 32.500 -0.115 0.000 1.227 246 K HN 0.639 nan 8.250 nan 0.000 0.453 247 K N 1.437 121.843 120.400 0.009 0.000 2.154 247 K HA 0.188 4.510 4.320 0.003 0.000 0.264 247 K C 0.280 176.872 176.600 -0.014 0.000 1.008 247 K CA -0.798 55.464 56.287 -0.043 0.000 0.937 247 K CB 0.495 32.975 32.500 -0.033 0.000 1.002 247 K HN 0.043 nan 8.250 nan 0.000 0.469 248 N N 1.779 120.367 118.700 -0.186 0.000 2.441 248 N HA 0.078 4.820 4.740 0.003 0.000 0.251 248 N C -0.352 175.108 175.510 -0.083 0.000 1.242 248 N CA 0.445 53.291 53.050 -0.339 0.000 0.898 248 N CB 0.430 38.377 38.487 -0.901 0.000 1.100 248 N HN 0.360 nan 8.380 nan 0.000 0.443 249 I N 2.391 123.004 120.570 0.071 0.000 2.436 249 I HA 0.394 4.566 4.170 0.003 0.000 0.289 249 I C -0.174 176.127 176.117 0.307 0.000 1.010 249 I CA -0.471 60.948 61.300 0.199 0.000 1.098 249 I CB 1.402 39.550 38.000 0.246 0.000 1.266 249 I HN 0.206 nan 8.210 nan 0.000 0.434 250 I N 6.191 126.927 120.570 0.276 0.000 2.406 250 I HA 0.393 4.565 4.170 0.003 0.000 0.290 250 I C -0.396 175.914 176.117 0.323 0.000 0.999 250 I CA -0.657 60.846 61.300 0.339 0.000 1.124 250 I CB 1.958 40.187 38.000 0.380 0.000 1.289 250 I HN 0.480 nan 8.210 nan 0.000 0.441 251 K N 7.647 128.237 120.400 0.317 0.000 2.450 251 K HA 0.631 4.953 4.320 0.003 0.000 0.257 251 K C -1.447 175.428 176.600 0.458 0.000 0.953 251 K CA -0.475 56.017 56.287 0.341 0.000 0.844 251 K CB 1.340 33.937 32.500 0.161 0.000 1.103 251 K HN 0.553 nan 8.250 nan 0.000 0.429 252 I N 4.297 125.139 120.570 0.454 0.000 2.354 252 I HA 0.182 4.354 4.170 0.003 0.000 0.286 252 I C -0.368 175.898 176.117 0.249 0.000 1.007 252 I CA -1.015 60.510 61.300 0.375 0.000 1.167 252 I CB 1.230 39.392 38.000 0.271 0.000 1.320 252 I HN 0.667 nan 8.210 nan 0.000 0.458 253 H N 7.240 126.355 119.070 0.075 0.000 2.620 253 H HA 0.483 5.041 4.556 0.003 0.000 0.313 253 H C -1.194 174.002 175.328 -0.221 0.000 1.075 253 H CA -0.330 55.504 56.048 -0.356 0.000 1.397 253 H CB 0.884 30.599 29.762 -0.078 0.000 1.446 253 H HN 0.517 nan 8.280 nan 0.000 0.493 254 L N 5.064 125.858 121.223 -0.715 0.000 2.283 254 L HA 0.181 4.523 4.340 0.003 0.000 0.281 254 L C 0.050 176.585 176.870 -0.558 0.000 1.033 254 L CA -0.887 53.688 54.840 -0.442 0.000 0.848 254 L CB 0.825 42.670 42.059 -0.357 0.000 1.226 254 L HN 0.714 nan 8.230 nan 0.000 0.429 255 E N 2.232 122.166 120.200 -0.442 0.000 2.558 255 E HA -0.048 4.304 4.350 0.003 0.000 0.255 255 E C 0.728 177.304 176.600 -0.039 0.000 0.968 255 E CA 0.580 56.871 56.400 -0.182 0.000 0.939 255 E CB 0.454 30.271 29.700 0.197 0.000 0.921 255 E HN 0.550 nan 8.360 nan 0.000 0.477 256 S N 2.203 117.796 115.700 -0.178 0.000 3.445 256 S HA -0.286 4.186 4.470 0.003 0.000 0.319 256 S C 0.012 174.686 174.600 0.123 0.000 1.209 256 S CA 0.902 59.085 58.200 -0.029 0.000 0.934 256 S CB -2.049 61.359 63.200 0.347 0.000 0.999 256 S HN 0.558 nan 8.310 nan 0.000 0.582 257 F N 2.571 122.475 119.950 -0.077 0.000 2.445 257 F HA 0.402 4.931 4.527 0.003 0.000 0.359 257 F C 0.574 176.384 175.800 0.015 0.000 1.101 257 F CA -0.030 57.951 58.000 -0.031 0.000 1.177 257 F CB 0.525 39.480 39.000 -0.075 0.000 1.110 257 F HN 0.136 nan 8.300 nan 0.000 0.522 258 Q N 3.144 122.586 119.800 -0.596 0.000 2.312 258 Q HA 0.195 4.537 4.340 0.003 0.000 0.263 258 Q C 0.907 176.457 176.000 -0.750 0.000 0.995 258 Q CA -0.351 55.174 55.803 -0.462 0.000 0.853 258 Q CB 1.855 30.395 28.738 -0.330 0.000 1.300 258 Q HN 0.785 nan 8.270 nan 0.000 0.448 259 T N -1.237 113.212 114.554 -0.175 0.000 3.155 259 T HA -0.115 4.237 4.350 0.003 0.000 0.264 259 T C 1.314 176.001 174.700 -0.022 0.000 1.160 259 T CA 0.648 62.765 62.100 0.028 0.000 1.075 259 T CB -0.413 68.612 68.868 0.261 0.000 0.921 259 T HN 0.630 nan 8.240 nan 0.000 0.533 260 F N 1.297 121.232 119.950 -0.025 0.000 2.307 260 F HA 0.177 4.706 4.527 0.003 0.000 0.301 260 F C 1.511 177.304 175.800 -0.012 0.000 1.076 260 F CA 0.104 58.097 58.000 -0.012 0.000 1.383 260 F CB -1.058 37.925 39.000 -0.029 0.000 1.055 260 F HN 0.139 nan 8.300 nan 0.000 0.526 261 L N 0.464 121.378 121.223 -0.514 0.000 2.275 261 L HA -0.054 4.288 4.340 0.003 0.000 0.215 261 L C 0.954 177.814 176.870 -0.015 0.000 1.119 261 L CA 0.079 54.753 54.840 -0.278 0.000 0.790 261 L CB -0.573 41.156 42.059 -0.550 0.000 0.919 261 L HN 0.063 nan 8.230 nan 0.000 0.443 262 I N 2.128 122.733 120.570 0.058 0.000 2.598 262 I HA -0.065 4.107 4.170 0.003 0.000 0.284 262 I C 0.742 176.915 176.117 0.094 0.000 1.140 262 I CA 0.598 61.971 61.300 0.122 0.000 1.420 262 I CB 0.006 38.119 38.000 0.188 0.000 1.387 262 I HN 0.404 nan 8.210 nan 0.000 0.553 263 N N 2.433 121.170 118.700 0.061 0.000 2.900 263 N HA -0.224 4.517 4.740 0.003 0.000 0.240 263 N C 0.336 175.883 175.510 0.062 0.000 0.953 263 N CA 0.907 53.989 53.050 0.054 0.000 0.950 263 N CB -1.030 37.493 38.487 0.060 0.000 1.102 263 N HN 0.570 nan 8.380 nan 0.000 0.593 264 K N 2.161 122.606 120.400 0.075 0.000 2.350 264 K HA 0.237 4.559 4.320 0.003 0.000 0.279 264 K C -0.066 176.572 176.600 0.063 0.000 1.027 264 K CA 0.312 56.651 56.287 0.088 0.000 0.969 264 K CB 0.597 33.178 32.500 0.135 0.000 0.954 264 K HN 0.050 nan 8.250 nan 0.000 0.474 265 K N 2.346 122.781 120.400 0.058 0.000 2.207 265 K HA 0.509 4.831 4.320 0.003 0.000 0.255 265 K C -1.268 175.360 176.600 0.047 0.000 0.941 265 K CA -1.124 55.190 56.287 0.044 0.000 0.825 265 K CB 2.084 34.605 32.500 0.035 0.000 1.119 265 K HN 0.239 nan 8.250 nan 0.000 0.430 266 V N 3.495 123.433 119.914 0.040 0.000 2.483 266 V HA 0.167 4.289 4.120 0.003 0.000 0.297 266 V C -0.272 175.840 176.094 0.030 0.000 1.027 266 V CA -0.999 61.325 62.300 0.039 0.000 0.855 266 V CB 1.353 33.204 31.823 0.046 0.000 0.995 266 V HN 0.880 nan 8.190 nan 0.000 0.424 267 N N 3.911 122.627 118.700 0.027 0.000 2.727 267 N HA -0.221 4.521 4.740 0.003 0.000 0.249 267 N C 1.234 176.755 175.510 0.019 0.000 1.048 267 N CA 1.417 54.480 53.050 0.022 0.000 0.714 267 N CB -0.959 37.540 38.487 0.021 0.000 0.959 267 N HN 1.578 nan 8.380 nan 0.000 0.544 268 G N -1.267 107.545 108.800 0.020 0.000 2.189 268 G HA2 -0.364 3.597 3.960 0.003 0.000 0.267 268 G HA3 -0.364 3.597 3.960 0.003 0.000 0.267 268 G C -0.046 174.865 174.900 0.017 0.000 0.975 268 G CA 1.061 46.172 45.100 0.018 0.000 0.644 268 G HN 0.496 nan 8.290 nan 0.000 0.537 269 K N 1.048 121.459 120.400 0.019 0.000 2.182 269 K HA 0.402 4.724 4.320 0.003 0.000 0.262 269 K C -0.007 176.604 176.600 0.019 0.000 0.957 269 K CA -0.710 55.586 56.287 0.016 0.000 0.842 269 K CB 1.783 34.291 32.500 0.014 0.000 1.099 269 K HN 0.418 nan 8.250 nan 0.000 0.438 270 E N 1.848 122.056 120.200 0.015 0.000 2.415 270 E HA -0.032 4.320 4.350 0.003 0.000 0.260 270 E C 1.062 177.670 176.600 0.013 0.000 1.016 270 E CA -0.231 56.179 56.400 0.016 0.000 0.924 270 E CB 0.643 30.348 29.700 0.008 0.000 0.961 270 E HN 0.266 nan 8.360 nan 0.000 0.459 271 V N 2.826 122.751 119.914 0.018 0.000 2.295 271 V HA -0.191 3.931 4.120 0.003 0.000 0.246 271 V C 1.510 177.606 176.094 0.003 0.000 1.049 271 V CA 2.165 64.470 62.300 0.008 0.000 1.024 271 V CB -0.532 31.293 31.823 0.002 0.000 0.648 271 V HN 0.809 nan 8.190 nan 0.000 0.447 272 T N -2.756 111.805 114.554 0.012 0.000 3.427 272 T HA 0.329 4.681 4.350 0.003 0.000 0.306 272 T C -1.531 173.159 174.700 -0.017 0.000 1.733 272 T CA -1.494 60.612 62.100 0.010 0.000 1.599 272 T CB 1.147 70.058 68.868 0.072 0.000 0.964 272 T HN 0.259 nan 8.240 nan 0.000 0.701 273 P HA -0.113 nan 4.420 nan 0.000 0.216 273 P C 1.216 178.507 177.300 -0.015 0.000 1.150 273 P CA 0.630 63.723 63.100 -0.010 0.000 0.837 273 P CB 0.019 31.721 31.700 0.003 0.000 0.786 274 F N 0.725 120.571 119.950 -0.173 0.000 2.128 274 F HA -0.059 4.470 4.527 0.003 0.000 0.295 274 F C 2.243 177.858 175.800 -0.308 0.000 1.100 274 F CA 1.199 59.062 58.000 -0.227 0.000 1.260 274 F CB -1.073 37.772 39.000 -0.259 0.000 1.009 274 F HN -0.311 nan 8.300 nan 0.000 0.476 275 L N 0.312 121.275 121.223 -0.434 0.000 2.201 275 L HA -0.232 4.110 4.340 0.003 0.000 0.212 275 L C 2.096 178.685 176.870 -0.467 0.000 1.105 275 L CA 0.799 55.226 54.840 -0.688 0.000 0.775 275 L CB -0.796 40.849 42.059 -0.692 0.000 0.913 275 L HN 0.163 nan 8.230 nan 0.000 0.440 276 N N 0.439 118.981 118.700 -0.263 0.000 2.084 276 N HA -0.177 4.565 4.740 0.003 0.000 0.190 276 N C 1.706 177.098 175.510 -0.197 0.000 1.030 276 N CA 1.255 54.205 53.050 -0.166 0.000 0.849 276 N CB -0.173 38.267 38.487 -0.078 0.000 1.012 276 N HN 0.344 nan 8.380 nan 0.000 0.423 277 K N 0.821 121.069 120.400 -0.253 0.000 2.032 277 K HA -0.042 4.280 4.320 0.003 0.000 0.209 277 K C 2.126 178.552 176.600 -0.290 0.000 1.048 277 K CA 0.881 57.022 56.287 -0.244 0.000 0.927 277 K CB -0.329 32.020 32.500 -0.253 0.000 0.712 277 K HN 0.148 nan 8.250 nan 0.000 0.441 278 L N 0.904 121.812 121.223 -0.524 0.000 2.079 278 L HA -0.169 4.173 4.340 0.003 0.000 0.210 278 L C 2.102 178.897 176.870 -0.125 0.000 1.081 278 L CA 1.104 55.681 54.840 -0.438 0.000 0.752 278 L CB -0.449 41.057 42.059 -0.923 0.000 0.896 278 L HN 0.124 nan 8.230 nan 0.000 0.433 279 S N -0.467 115.118 115.700 -0.191 0.000 2.561 279 S HA -0.065 4.407 4.470 0.003 0.000 0.225 279 S C 2.040 176.629 174.600 -0.018 0.000 0.977 279 S CA 0.878 58.925 58.200 -0.254 0.000 0.926 279 S CB -0.070 62.777 63.200 -0.587 0.000 0.769 279 S HN 0.582 nan 8.310 nan 0.000 0.533 280 S N 1.108 116.800 115.700 -0.012 0.000 2.481 280 S HA 0.177 4.649 4.470 0.003 0.000 0.231 280 S C 1.787 176.432 174.600 0.075 0.000 0.996 280 S CA 0.843 59.064 58.200 0.035 0.000 0.942 280 S CB -0.558 62.644 63.200 0.003 0.000 0.768 280 S HN 0.737 nan 8.310 nan 0.000 0.520 281 G N 1.525 110.386 108.800 0.103 0.000 2.179 281 G HA2 -0.284 3.678 3.960 0.003 0.000 0.260 281 G HA3 -0.284 3.678 3.960 0.003 0.000 0.260 281 G C 0.659 175.612 174.900 0.089 0.000 0.977 281 G CA 0.534 45.704 45.100 0.116 0.000 0.641 281 G HN 0.578 nan 8.290 nan 0.000 0.533 282 K N -0.060 120.380 120.400 0.067 0.000 2.387 282 K HA 0.173 4.495 4.320 0.003 0.000 0.198 282 K C 0.540 177.179 176.600 0.065 0.000 1.022 282 K CA 0.163 56.482 56.287 0.053 0.000 1.128 282 K CB 0.384 32.904 32.500 0.033 0.000 0.853 282 K HN 0.268 nan 8.250 nan 0.000 0.523 283 E N 0.934 121.194 120.200 0.098 0.000 2.869 283 E HA 0.081 4.433 4.350 0.003 0.000 0.207 283 E C -0.255 176.492 176.600 0.244 0.000 0.986 283 E CA -0.086 56.397 56.400 0.138 0.000 1.131 283 E CB 0.782 30.526 29.700 0.073 0.000 1.098 283 E HN 0.186 nan 8.360 nan 0.000 0.459 284 Q N -1.192 118.700 119.800 0.154 0.000 2.311 284 Q HA -0.210 4.132 4.340 0.003 0.000 0.178 284 Q C -0.404 175.568 176.000 -0.047 0.000 0.596 284 Q CA 1.030 56.863 55.803 0.050 0.000 1.377 284 Q CB -1.280 27.473 28.738 0.025 0.000 1.372 284 Q HN 0.218 nan 8.270 nan 0.000 0.896 285 F N 0.700 120.692 119.950 0.070 0.000 2.421 285 F HA 0.323 4.852 4.527 0.003 0.000 0.337 285 F C 0.773 176.652 175.800 0.132 0.000 1.105 285 F CA -0.388 57.675 58.000 0.105 0.000 1.049 285 F CB 1.670 40.749 39.000 0.132 0.000 1.139 285 F HN -0.308 nan 8.300 nan 0.000 0.479 286 T N 3.616 118.351 114.554 0.302 0.000 2.749 286 T HA 0.103 4.455 4.350 0.003 0.000 0.295 286 T C -1.034 173.809 174.700 0.239 0.000 0.936 286 T CA -0.090 62.141 62.100 0.217 0.000 1.060 286 T CB -0.069 68.938 68.868 0.231 0.000 0.904 286 T HN 0.324 nan 8.240 nan 0.000 0.500 287 Y N 3.657 123.917 120.300 -0.067 0.000 2.330 287 Y HA 0.528 5.080 4.550 0.003 0.000 0.336 287 Y C -1.321 174.352 175.900 -0.378 0.000 1.036 287 Y CA -2.215 55.739 58.100 -0.243 0.000 1.125 287 Y CB 0.474 38.832 38.460 -0.170 0.000 1.194 287 Y HN 0.558 nan 8.280 nan 0.000 0.469 288 F N 8.575 128.108 119.950 -0.696 0.000 2.308 288 F HA 0.356 4.885 4.527 0.003 0.000 0.370 288 F C -1.577 173.582 175.800 -1.068 0.000 1.100 288 F CA -2.002 55.608 58.000 -0.650 0.000 1.108 288 F CB 1.289 40.128 39.000 -0.268 0.000 1.293 288 F HN 0.455 nan 8.300 nan 0.000 0.478 289 P HA -0.053 nan 4.420 nan 0.000 0.233 289 P C -0.340 176.714 177.300 -0.411 0.000 1.167 289 P CA 0.917 63.557 63.100 -0.767 0.000 0.770 289 P CB 0.170 31.572 31.700 -0.497 0.000 0.837 290 N N -0.579 117.906 118.700 -0.358 0.000 2.635 290 N HA 0.213 4.955 4.740 0.003 0.000 0.307 290 N C -1.047 174.385 175.510 -0.130 0.000 1.433 290 N CA -0.452 52.348 53.050 -0.417 0.000 0.973 290 N CB -0.130 37.800 38.487 -0.927 0.000 1.304 290 N HN 0.027 nan 8.380 nan 0.000 0.507 291 F N 1.086 120.832 119.950 -0.340 0.000 2.444 291 F HA 0.537 5.065 4.527 0.003 0.000 0.342 291 F C -1.207 174.465 175.800 -0.214 0.000 1.121 291 F CA -0.938 56.985 58.000 -0.128 0.000 0.997 291 F CB 0.627 39.556 39.000 -0.118 0.000 1.130 291 F HN -0.117 nan 8.300 nan 0.000 0.454 292 F N 4.219 123.967 119.950 -0.338 0.000 2.520 292 F HA 0.328 4.857 4.527 0.003 0.000 0.322 292 F C -0.110 175.611 175.800 -0.131 0.000 1.103 292 F CA -0.956 57.010 58.000 -0.057 0.000 0.926 292 F CB 1.311 40.397 39.000 0.143 0.000 1.154 292 F HN 0.588 nan 8.300 nan 0.000 0.453 293 H N 0.100 119.315 119.070 0.241 0.000 2.690 293 H HA 0.341 4.899 4.556 0.003 0.000 0.365 293 H C -0.745 174.768 175.328 0.309 0.000 1.142 293 H CA -0.405 55.793 56.048 0.250 0.000 1.417 293 H CB 0.715 30.660 29.762 0.305 0.000 1.446 293 H HN 0.661 nan 8.280 nan 0.000 0.599 294 Q N 1.417 121.309 119.800 0.153 0.000 2.158 294 Q HA 0.160 4.501 4.340 0.003 0.000 0.306 294 Q C -0.433 175.743 176.000 0.294 0.000 0.878 294 Q CA -0.287 55.644 55.803 0.212 0.000 1.136 294 Q CB 0.943 29.858 28.738 0.295 0.000 1.253 294 Q HN 0.898 nan 8.270 nan 0.000 0.441 295 T N -3.368 111.433 114.554 0.413 0.000 2.847 295 T HA 0.735 5.087 4.350 0.003 0.000 0.279 295 T C 0.727 175.575 174.700 0.246 0.000 0.984 295 T CA -0.017 62.279 62.100 0.327 0.000 0.988 295 T CB 1.834 70.898 68.868 0.327 0.000 1.040 295 T HN 0.214 nan 8.240 nan 0.000 0.528 296 G N -0.809 108.063 108.800 0.119 0.000 3.377 296 G HA2 0.280 4.242 3.960 0.003 0.000 0.182 296 G HA3 0.280 4.242 3.960 0.003 0.000 0.182 296 G C 0.521 175.429 174.900 0.014 0.000 1.166 296 G CA -0.517 44.638 45.100 0.092 0.000 0.771 296 G HN 0.659 nan 8.290 nan 0.000 0.701 297 Q N 0.057 119.859 119.800 0.003 0.000 2.369 297 Q HA 0.055 4.397 4.340 0.003 0.000 0.206 297 Q C 2.286 178.263 176.000 -0.038 0.000 0.963 297 Q CA 0.783 56.592 55.803 0.010 0.000 0.894 297 Q CB 0.048 28.813 28.738 0.045 0.000 0.965 297 Q HN 0.503 nan 8.270 nan 0.000 0.475 298 G N 0.915 109.589 108.800 -0.209 0.000 2.598 298 G HA2 -0.158 3.804 3.960 0.003 0.000 0.215 298 G HA3 -0.158 3.804 3.960 0.003 0.000 0.215 298 G C 0.438 174.936 174.900 -0.670 0.000 1.131 298 G CA 0.034 44.763 45.100 -0.619 0.000 0.785 298 G HN 0.075 nan 8.290 nan 0.000 0.539 299 K N -0.818 119.393 120.400 -0.315 0.000 1.721 299 K HA -0.287 4.035 4.320 0.003 0.000 0.121 299 K C 1.822 178.369 176.600 -0.089 0.000 1.152 299 K CA 2.078 58.169 56.287 -0.326 0.000 0.360 299 K CB -2.006 30.390 32.500 -0.173 0.000 0.626 299 K HN 0.251 nan 8.250 nan 0.000 0.878 300 T N 1.704 116.356 114.554 0.163 0.000 2.699 300 T HA -0.208 4.143 4.350 0.003 0.000 0.268 300 T C 2.081 176.637 174.700 -0.241 0.000 1.036 300 T CA 3.024 65.227 62.100 0.173 0.000 1.147 300 T CB -0.494 68.531 68.868 0.262 0.000 0.862 300 T HN 0.641 nan 8.240 nan 0.000 0.446 301 S N 1.673 116.880 115.700 -0.823 0.000 2.399 301 S HA -0.167 4.305 4.470 0.003 0.000 0.231 301 S C 1.637 175.693 174.600 -0.907 0.000 1.022 301 S CA 1.265 58.636 58.200 -1.380 0.000 0.983 301 S CB -0.457 61.579 63.200 -1.941 0.000 0.803 301 S HN 0.341 nan 8.310 nan 0.000 0.480 302 D N 1.566 121.656 120.400 -0.516 0.000 2.097 302 D HA -0.049 4.593 4.640 0.003 0.000 0.195 302 D C 2.236 178.565 176.300 0.049 0.000 0.989 302 D CA 1.495 55.394 54.000 -0.169 0.000 0.827 302 D CB -0.797 39.946 40.800 -0.095 0.000 0.966 302 D HN 0.478 nan 8.370 nan 0.000 0.456 303 S N 0.195 115.955 115.700 0.099 0.000 2.353 303 S HA -0.213 4.259 4.470 0.003 0.000 0.222 303 S C 1.776 176.506 174.600 0.216 0.000 1.035 303 S CA 1.457 59.802 58.200 0.242 0.000 1.025 303 S CB -0.172 63.280 63.200 0.420 0.000 0.902 303 S HN 0.228 nan 8.310 nan 0.000 0.440 304 E N -0.386 119.925 120.200 0.185 0.000 2.070 304 E HA -0.186 4.166 4.350 0.003 0.000 0.197 304 E C 1.804 178.618 176.600 0.355 0.000 1.004 304 E CA 1.560 58.130 56.400 0.284 0.000 0.805 304 E CB -0.381 29.469 29.700 0.251 0.000 0.744 304 E HN 0.639 nan 8.360 nan 0.000 0.451 305 F N 1.689 121.782 119.950 0.239 0.000 2.043 305 F HA -0.283 4.246 4.527 0.003 0.000 0.297 305 F C 2.520 178.356 175.800 0.059 0.000 1.121 305 F CA 2.095 60.299 58.000 0.340 0.000 1.199 305 F CB -0.563 38.617 39.000 0.300 0.000 0.968 305 F HN -0.079 nan 8.300 nan 0.000 0.478 306 T N 0.912 115.568 114.554 0.171 0.000 2.777 306 T HA -0.183 4.169 4.350 0.003 0.000 0.266 306 T C 2.048 176.670 174.700 -0.129 0.000 1.040 306 T CA 1.554 63.638 62.100 -0.026 0.000 1.141 306 T CB -0.208 68.658 68.868 -0.003 0.000 0.868 306 T HN 0.148 nan 8.240 nan 0.000 0.444 307 M N 1.328 120.877 119.600 -0.084 0.000 2.149 307 M HA -0.068 4.414 4.480 0.003 0.000 0.261 307 M C 1.208 177.396 176.300 -0.187 0.000 1.064 307 M CA 1.379 56.583 55.300 -0.160 0.000 1.102 307 M CB -0.837 31.638 32.600 -0.207 0.000 1.369 307 M HN 0.108 nan 8.290 nan 0.000 0.408 308 D N -0.678 119.594 120.400 -0.214 0.000 2.369 308 D HA 0.104 4.746 4.640 0.003 0.000 0.211 308 D C 1.181 177.176 176.300 -0.509 0.000 1.077 308 D CA 0.295 54.104 54.000 -0.318 0.000 0.842 308 D CB 0.254 40.873 40.800 -0.302 0.000 0.947 308 D HN 0.372 nan 8.370 nan 0.000 0.509 309 N N -0.889 117.514 118.700 -0.496 0.000 2.166 309 N HA -0.060 4.682 4.740 0.003 0.000 0.222 309 N C -0.060 175.294 175.510 -0.260 0.000 1.282 309 N CA 0.154 52.908 53.050 -0.494 0.000 0.890 309 N CB 1.094 39.118 38.487 -0.772 0.000 1.114 309 N HN -0.216 nan 8.380 nan 0.000 0.494 310 S N 0.706 116.274 115.700 -0.221 0.000 3.641 310 S HA -0.149 4.323 4.470 0.003 0.000 0.346 310 S C -0.344 174.266 174.600 0.017 0.000 1.074 310 S CA 0.392 58.519 58.200 -0.123 0.000 1.026 310 S CB -1.598 61.548 63.200 -0.091 0.000 0.908 310 S HN 0.274 nan 8.310 nan 0.000 0.479 311 L N 0.689 121.886 121.223 -0.044 0.000 2.333 311 L HA 0.660 5.002 4.340 0.003 0.000 0.263 311 L C 0.008 176.856 176.870 -0.037 0.000 1.014 311 L CA -1.241 53.663 54.840 0.105 0.000 0.820 311 L CB 1.098 43.320 42.059 0.273 0.000 1.352 311 L HN 0.146 nan 8.230 nan 0.000 0.421 312 Y N 0.171 120.543 120.300 0.121 0.000 2.301 312 Y HA 0.381 4.933 4.550 0.003 0.000 0.328 312 Y C 1.168 177.186 175.900 0.198 0.000 1.242 312 Y CA 0.202 58.369 58.100 0.111 0.000 1.323 312 Y CB 0.828 39.253 38.460 -0.058 0.000 1.266 312 Y HN 0.642 nan 8.280 nan 0.000 0.527 313 G N 1.625 110.557 108.800 0.219 0.000 2.631 313 G HA2 0.268 4.230 3.960 0.003 0.000 0.271 313 G HA3 0.268 4.230 3.960 0.003 0.000 0.271 313 G C -0.431 174.455 174.900 -0.023 0.000 1.302 313 G CA -0.741 44.322 45.100 -0.061 0.000 1.002 313 G HN 0.573 nan 8.290 nan 0.000 0.519 314 L N 0.920 122.084 121.223 -0.099 0.000 2.453 314 L HA 0.212 4.554 4.340 0.003 0.000 0.261 314 L C -0.788 176.073 176.870 -0.015 0.000 1.179 314 L CA -1.515 53.297 54.840 -0.047 0.000 0.813 314 L CB 1.372 43.395 42.059 -0.060 0.000 1.110 314 L HN 0.391 nan 8.230 nan 0.000 0.466 315 P HA -0.105 nan 4.420 nan 0.000 0.221 315 P C -0.180 177.126 177.300 0.011 0.000 1.150 315 P CA 1.204 64.305 63.100 0.002 0.000 0.800 315 P CB 0.458 32.153 31.700 -0.007 0.000 0.787 316 Q N -1.119 118.683 119.800 0.004 0.000 2.309 316 Q HA 0.494 4.836 4.340 0.003 0.000 0.273 316 Q C -0.058 175.946 176.000 0.007 0.000 1.040 316 Q CA -0.394 55.416 55.803 0.012 0.000 0.834 316 Q CB 2.867 31.614 28.738 0.015 0.000 1.345 316 Q HN 0.160 nan 8.270 nan 0.000 0.414 317 G N 1.513 110.325 108.800 0.019 0.000 2.693 317 G HA2 -0.225 3.737 3.960 0.003 0.000 0.226 317 G HA3 -0.225 3.737 3.960 0.003 0.000 0.226 317 G C -0.762 174.129 174.900 -0.016 0.000 1.354 317 G CA -0.152 44.965 45.100 0.029 0.000 0.873 317 G HN 0.607 nan 8.290 nan 0.000 0.562 318 S N -0.349 115.345 115.700 -0.011 0.000 2.530 318 S HA 0.695 5.167 4.470 0.003 0.000 0.322 318 S C 1.358 175.902 174.600 -0.092 0.000 1.085 318 S CA 0.531 58.659 58.200 -0.119 0.000 1.096 318 S CB 1.145 64.284 63.200 -0.102 0.000 0.988 318 S HN 2.199 nan 8.310 nan 0.000 0.466 319 A N 5.174 127.874 122.820 -0.201 0.000 1.948 319 A HA 0.010 4.332 4.320 0.003 0.000 0.220 319 A C 1.554 179.136 177.584 -0.002 0.000 1.177 319 A CA 1.517 53.413 52.037 -0.235 0.000 0.636 319 A CB -0.843 17.678 19.000 -0.798 0.000 0.815 319 A HN 0.814 nan 8.150 nan 0.000 0.449 320 F N 0.788 120.607 119.950 -0.218 0.000 2.095 320 F HA -0.142 4.387 4.527 0.004 0.000 0.298 320 F C 2.851 178.633 175.800 -0.029 0.000 1.104 320 F CA 1.495 59.440 58.000 -0.091 0.000 1.232 320 F CB -0.802 38.132 39.000 -0.110 0.000 0.987 320 F HN 0.180 nan 8.300 nan 0.000 0.475 321 S N -0.256 115.562 115.700 0.196 0.000 2.406 321 S HA -0.036 4.436 4.470 0.003 0.000 0.228 321 S C 2.043 176.687 174.600 0.073 0.000 1.020 321 S CA 0.919 59.206 58.200 0.144 0.000 0.965 321 S CB -0.219 63.092 63.200 0.185 0.000 0.798 321 S HN 0.260 nan 8.310 nan 0.000 0.488 322 L N 0.010 121.267 121.223 0.057 0.000 2.470 322 L HA 0.238 4.580 4.340 0.003 0.000 0.219 322 L C 0.970 177.861 176.870 0.036 0.000 1.071 322 L CA 0.539 55.401 54.840 0.037 0.000 0.850 322 L CB 0.079 42.154 42.059 0.026 0.000 1.040 322 L HN -0.002 nan 8.230 nan 0.000 0.475 323 K N 0.441 120.874 120.400 0.054 0.000 2.758 323 K HA 0.307 4.629 4.320 0.003 0.000 0.208 323 K C 1.283 177.951 176.600 0.114 0.000 1.091 323 K CA 0.151 56.497 56.287 0.099 0.000 1.059 323 K CB 0.909 33.515 32.500 0.177 0.000 0.801 323 K HN 0.062 nan 8.250 nan 0.000 0.470 324 G N 1.997 110.795 108.800 -0.003 0.000 2.509 324 G HA2 -0.205 3.757 3.960 0.003 0.000 0.218 324 G HA3 -0.205 3.757 3.960 0.003 0.000 0.218 324 G C 0.612 175.281 174.900 -0.385 0.000 1.124 324 G CA 0.635 45.656 45.100 -0.133 0.000 0.776 324 G HN 0.347 nan 8.290 nan 0.000 0.547 325 D N -0.529 119.678 120.400 -0.322 0.000 2.501 325 D HA 0.124 4.766 4.640 0.003 0.000 0.226 325 D C 0.327 176.478 176.300 -0.249 0.000 1.198 325 D CA -0.862 52.800 54.000 -0.564 0.000 0.830 325 D CB -0.302 40.410 40.800 -0.146 0.000 1.014 325 D HN -0.081 nan 8.370 nan 0.000 0.496 326 N N 0.286 118.896 118.700 -0.151 0.000 2.340 326 N HA 0.140 4.881 4.740 0.003 0.000 0.236 326 N C -0.196 175.186 175.510 -0.214 0.000 1.296 326 N CA 0.347 53.281 53.050 -0.194 0.000 0.896 326 N CB 0.470 38.756 38.487 -0.334 0.000 1.127 326 N HN -0.021 nan 8.380 nan 0.000 0.442 327 T N 1.652 116.073 114.554 -0.221 0.000 2.869 327 T HA 0.356 4.708 4.350 0.003 0.000 0.295 327 T C -0.672 173.832 174.700 -0.326 0.000 0.987 327 T CA 0.243 62.289 62.100 -0.089 0.000 1.109 327 T CB -0.034 68.843 68.868 0.015 0.000 0.932 327 T HN 0.196 nan 8.240 nan 0.000 0.518 328 Y N 0.670 121.029 120.300 0.099 0.000 2.576 328 Y HA 0.414 4.966 4.550 0.003 0.000 0.346 328 Y C 0.513 176.054 175.900 -0.598 0.000 1.018 328 Y CA -1.114 56.863 58.100 -0.206 0.000 1.050 328 Y CB 1.910 40.362 38.460 -0.013 0.000 1.280 328 Y HN 0.466 nan 8.280 nan 0.000 0.474 329 Q N 1.539 120.762 119.800 -0.962 0.000 2.943 329 Q HA 0.277 4.619 4.340 0.003 0.000 0.327 329 Q C -0.591 174.857 176.000 -0.921 0.000 0.937 329 Q CA -0.525 54.381 55.803 -1.496 0.000 0.914 329 Q CB 1.204 28.859 28.738 -1.806 0.000 1.339 329 Q HN 0.687 nan 8.270 nan 0.000 0.417 330 S N -0.439 114.943 115.700 -0.529 0.000 2.617 330 S HA 0.177 4.649 4.470 0.003 0.000 0.269 330 S C 1.068 175.452 174.600 -0.359 0.000 1.292 330 S CA -0.676 57.218 58.200 -0.509 0.000 1.010 330 S CB 1.110 63.917 63.200 -0.655 0.000 0.944 330 S HN 0.486 nan 8.310 nan 0.000 0.536 331 L N 2.291 123.282 121.223 -0.386 0.000 1.978 331 L HA -0.001 4.341 4.340 0.003 0.000 0.218 331 L C -0.854 175.864 176.870 -0.253 0.000 1.075 331 L CA 2.315 56.949 54.840 -0.343 0.000 0.767 331 L CB -1.781 40.068 42.059 -0.351 0.000 0.890 331 L HN 0.632 nan 8.230 nan 0.000 0.434 332 P HA -0.170 nan 4.420 nan 0.000 0.216 332 P C 1.448 178.780 177.300 0.053 0.000 1.150 332 P CA 2.235 65.374 63.100 0.065 0.000 0.837 332 P CB -0.268 31.552 31.700 0.202 0.000 0.786 333 A N -0.234 122.624 122.820 0.063 0.000 1.898 333 A HA -0.124 4.198 4.320 0.003 0.000 0.216 333 A C 2.348 179.997 177.584 0.109 0.000 1.181 333 A CA 1.250 53.368 52.037 0.136 0.000 0.620 333 A CB -1.543 17.641 19.000 0.306 0.000 0.819 333 A HN 0.096 nan 8.150 nan 0.000 0.442 334 I N -0.171 120.461 120.570 0.103 0.000 2.163 334 I HA -0.298 3.874 4.170 0.003 0.000 0.243 334 I C 2.385 178.484 176.117 -0.029 0.000 1.085 334 I CA 1.324 62.633 61.300 0.015 0.000 1.347 334 I CB -0.385 37.472 38.000 -0.239 0.000 1.044 334 I HN 0.287 nan 8.210 nan 0.000 0.408 335 L N 0.148 121.304 121.223 -0.111 0.000 2.083 335 L HA -0.253 4.088 4.340 0.003 0.000 0.209 335 L C 2.347 179.304 176.870 0.144 0.000 1.083 335 L CA 1.371 56.145 54.840 -0.110 0.000 0.752 335 L CB -0.714 41.047 42.059 -0.496 0.000 0.899 335 L HN 0.341 nan 8.230 nan 0.000 0.433 336 D N -0.043 120.438 120.400 0.135 0.000 2.084 336 D HA -0.212 4.430 4.640 0.003 0.000 0.194 336 D C 2.197 178.556 176.300 0.099 0.000 0.990 336 D CA 1.605 55.704 54.000 0.164 0.000 0.826 336 D CB 0.013 40.906 40.800 0.154 0.000 0.971 336 D HN 0.313 nan 8.370 nan 0.000 0.453 337 Q N -0.511 119.312 119.800 0.040 0.000 2.020 337 Q HA -0.114 4.228 4.340 0.003 0.000 0.202 337 Q C 2.273 178.292 176.000 0.032 0.000 0.982 337 Q CA 1.120 56.920 55.803 -0.005 0.000 0.838 337 Q CB 0.044 28.720 28.738 -0.103 0.000 0.899 337 Q HN 0.172 nan 8.270 nan 0.000 0.423 338 K N 0.332 120.768 120.400 0.061 0.000 2.103 338 K HA -0.074 4.248 4.320 0.003 0.000 0.204 338 K C 1.289 177.942 176.600 0.088 0.000 1.052 338 K CA 1.176 57.510 56.287 0.078 0.000 0.945 338 K CB 0.192 32.749 32.500 0.096 0.000 0.722 338 K HN 0.310 nan 8.250 nan 0.000 0.443 339 Q N -1.464 118.417 119.800 0.135 0.000 2.073 339 Q HA 0.161 4.503 4.340 0.003 0.000 0.215 339 Q C 0.049 176.101 176.000 0.086 0.000 0.776 339 Q CA 0.263 56.150 55.803 0.141 0.000 1.008 339 Q CB 1.568 30.463 28.738 0.263 0.000 1.196 339 Q HN 0.408 nan 8.270 nan 0.000 0.458 340 G N 1.020 109.882 108.800 0.103 0.000 2.143 340 G HA2 -0.319 3.643 3.960 0.003 0.000 0.248 340 G HA3 -0.319 3.643 3.960 0.003 0.000 0.248 340 G C -0.311 174.626 174.900 0.062 0.000 0.991 340 G CA -0.054 45.080 45.100 0.056 0.000 0.689 340 G HN 0.319 nan 8.290 nan 0.000 0.522 341 Y N 0.728 121.067 120.300 0.066 0.000 2.620 341 Y HA 0.377 4.929 4.550 0.003 0.000 0.330 341 Y C 1.141 177.135 175.900 0.156 0.000 1.186 341 Y CA 0.238 58.404 58.100 0.111 0.000 1.467 341 Y CB 0.676 39.196 38.460 0.099 0.000 1.262 341 Y HN -0.081 nan 8.280 nan 0.000 0.550 342 K N 2.580 123.177 120.400 0.328 0.000 2.183 342 K HA 0.339 4.661 4.320 0.003 0.000 0.274 342 K C -0.348 176.481 176.600 0.382 0.000 1.009 342 K CA -0.413 56.060 56.287 0.310 0.000 0.888 342 K CB 1.383 34.029 32.500 0.244 0.000 1.078 342 K HN 0.701 nan 8.250 nan 0.000 0.459 343 S N 0.694 116.589 115.700 0.324 0.000 2.549 343 S HA 0.677 5.149 4.470 0.003 0.000 0.297 343 S C -0.634 174.069 174.600 0.171 0.000 1.115 343 S CA -0.863 57.507 58.200 0.282 0.000 1.059 343 S CB 1.459 64.823 63.200 0.274 0.000 1.046 343 S HN 0.572 nan 8.310 nan 0.000 0.506 344 D N -0.840 119.611 120.400 0.085 0.000 2.661 344 D HA 0.613 5.255 4.640 0.003 0.000 0.228 344 D C -1.335 174.943 176.300 -0.037 0.000 1.210 344 D CA -0.881 53.158 54.000 0.064 0.000 0.826 344 D CB 1.451 42.356 40.800 0.174 0.000 1.542 344 D HN 0.451 nan 8.370 nan 0.000 0.447 345 V N 1.028 120.918 119.914 -0.040 0.000 2.680 345 V HA 0.571 4.693 4.120 0.003 0.000 0.309 345 V C -0.392 175.867 176.094 0.275 0.000 1.052 345 V CA -0.640 61.634 62.300 -0.044 0.000 0.908 345 V CB 1.613 33.177 31.823 -0.432 0.000 1.001 345 V HN 0.642 nan 8.190 nan 0.000 0.431 346 M N 4.269 124.042 119.600 0.289 0.000 2.326 346 M HA 0.626 5.108 4.480 0.003 0.000 0.306 346 M C -1.262 175.403 176.300 0.609 0.000 1.054 346 M CA -0.503 55.087 55.300 0.483 0.000 0.922 346 M CB 2.050 34.822 32.600 0.286 0.000 1.632 346 M HN 0.840 nan 8.290 nan 0.000 0.436 347 H N 0.446 119.785 119.070 0.448 0.000 3.123 347 H HA 0.406 4.964 4.556 0.003 0.000 0.346 347 H C -0.163 175.062 175.328 -0.173 0.000 1.138 347 H CA -0.510 55.518 56.048 -0.033 0.000 1.273 347 H CB 1.726 31.566 29.762 0.129 0.000 1.926 347 H HN 0.778 nan 8.280 nan 0.000 0.524 348 G N 2.511 110.683 108.800 -1.048 0.000 3.496 348 G HA2 0.144 4.106 3.960 0.003 0.000 0.273 348 G HA3 0.144 4.106 3.960 0.003 0.000 0.273 348 G C -0.344 174.096 174.900 -0.767 0.000 1.279 348 G CA 0.043 44.657 45.100 -0.810 0.000 1.041 348 G HN 0.537 nan 8.290 nan 0.000 0.539 349 D N -0.900 119.004 120.400 -0.826 0.000 2.533 349 D HA 0.436 5.078 4.640 0.003 0.000 0.247 349 D C -0.730 175.360 176.300 -0.349 0.000 1.056 349 D CA -0.891 52.792 54.000 -0.529 0.000 1.054 349 D CB 1.326 41.895 40.800 -0.385 0.000 1.400 349 D HN -0.001 nan 8.370 nan 0.000 0.533 350 Y N 0.838 121.116 120.300 -0.037 0.000 2.336 350 Y HA 0.126 4.678 4.550 0.003 0.000 0.331 350 Y C 1.783 177.726 175.900 0.071 0.000 1.211 350 Y CA -0.080 58.019 58.100 -0.003 0.000 1.346 350 Y CB 0.938 39.399 38.460 0.002 0.000 1.271 350 Y HN 0.340 nan 8.280 nan 0.000 0.538 351 K N -1.336 119.126 120.400 0.103 0.000 2.211 351 K HA -0.158 4.164 4.320 0.003 0.000 0.204 351 K C 1.162 177.932 176.600 0.283 0.000 1.047 351 K CA 1.908 58.235 56.287 0.067 0.000 0.935 351 K CB -0.422 31.971 32.500 -0.178 0.000 0.728 351 K HN 0.754 nan 8.250 nan 0.000 0.452 352 T N -2.038 112.654 114.554 0.230 0.000 3.129 352 T HA 0.075 4.427 4.350 0.003 0.000 0.251 352 T C 0.288 175.087 174.700 0.166 0.000 1.117 352 T CA -0.666 61.541 62.100 0.177 0.000 1.034 352 T CB -0.385 68.553 68.868 0.117 0.000 0.968 352 T HN 0.177 nan 8.240 nan 0.000 0.526 353 F N 1.688 121.717 119.950 0.133 0.000 2.572 353 F HA 0.318 4.847 4.527 0.003 0.000 0.370 353 F C 0.388 176.310 175.800 0.203 0.000 1.103 353 F CA -0.740 57.303 58.000 0.072 0.000 1.286 353 F CB -0.066 38.949 39.000 0.026 0.000 1.105 353 F HN 0.409 nan 8.300 nan 0.000 0.583 354 W N 4.814 125.709 121.300 -0.676 0.000 4.650 354 W HA -0.399 4.263 4.660 0.003 0.000 0.335 354 W C 1.156 177.666 176.519 -0.016 0.000 1.222 354 W CA 0.546 57.728 57.345 -0.271 0.000 0.807 354 W CB -1.460 27.976 29.460 -0.039 0.000 2.290 354 W HN 0.787 nan 8.180 nan 0.000 1.514 355 N N -0.709 118.071 118.700 0.133 0.000 2.725 355 N HA -0.252 4.490 4.740 0.003 0.000 0.249 355 N C 1.087 176.597 175.510 0.001 0.000 1.103 355 N CA 1.850 54.948 53.050 0.080 0.000 0.707 355 N CB -0.831 37.700 38.487 0.073 0.000 1.043 355 N HN 0.530 nan 8.380 nan 0.000 0.553 356 R N -0.427 120.081 120.500 0.012 0.000 2.092 356 R HA -0.101 4.241 4.340 0.003 0.000 0.231 356 R C 1.564 177.608 176.300 -0.426 0.000 1.119 356 R CA 1.540 57.375 56.100 -0.442 0.000 0.970 356 R CB -0.273 29.703 30.300 -0.540 0.000 0.864 356 R HN 0.434 nan 8.270 nan 0.000 0.440 357 D N 0.553 120.983 120.400 0.050 0.000 2.106 357 D HA -0.261 4.381 4.640 0.003 0.000 0.191 357 D C 1.982 178.413 176.300 0.218 0.000 0.997 357 D CA 1.652 55.824 54.000 0.287 0.000 0.834 357 D CB 0.070 41.044 40.800 0.291 0.000 0.956 357 D HN 0.180 nan 8.370 nan 0.000 0.448 358 Q N -0.396 119.457 119.800 0.088 0.000 2.020 358 Q HA -0.140 4.202 4.340 0.003 0.000 0.202 358 Q C 2.291 178.325 176.000 0.055 0.000 0.982 358 Q CA 1.688 57.547 55.803 0.093 0.000 0.838 358 Q CB -0.086 28.680 28.738 0.047 0.000 0.899 358 Q HN 0.243 nan 8.270 nan 0.000 0.423 359 V N 0.544 120.317 119.914 -0.235 0.000 2.282 359 V HA -0.291 3.831 4.120 0.003 0.000 0.249 359 V C 2.204 177.977 176.094 -0.535 0.000 1.057 359 V CA 1.903 63.853 62.300 -0.583 0.000 1.032 359 V CB -0.886 30.169 31.823 -1.280 0.000 0.645 359 V HN 0.464 nan 8.190 nan 0.000 0.447 360 Y N 0.864 120.893 120.300 -0.451 0.000 2.274 360 Y HA -0.148 4.404 4.550 0.003 0.000 0.290 360 Y C 2.404 178.270 175.900 -0.056 0.000 1.145 360 Y CA 0.804 58.732 58.100 -0.287 0.000 1.203 360 Y CB -0.896 37.441 38.460 -0.204 0.000 0.984 360 Y HN 0.357 nan 8.280 nan 0.000 0.533 361 K N -0.871 119.662 120.400 0.220 0.000 2.147 361 K HA -0.179 4.143 4.320 0.003 0.000 0.205 361 K C 1.655 178.165 176.600 -0.150 0.000 1.049 361 K CA 1.686 57.964 56.287 -0.015 0.000 0.936 361 K CB -0.323 32.205 32.500 0.047 0.000 0.722 361 K HN 0.403 nan 8.250 nan 0.000 0.446 362 H N -0.679 118.400 119.070 0.016 0.000 2.428 362 H HA -0.014 4.544 4.556 0.003 0.000 0.296 362 H C 1.489 177.018 175.328 0.335 0.000 1.062 362 H CA 1.013 57.168 56.048 0.178 0.000 1.350 362 H CB 0.027 29.959 29.762 0.283 0.000 1.403 362 H HN 0.076 nan 8.280 nan 0.000 0.533 363 F N -0.303 119.680 119.950 0.055 0.000 2.407 363 F HA 0.168 4.697 4.527 0.003 0.000 0.299 363 F C 1.854 177.590 175.800 -0.107 0.000 1.097 363 F CA 1.128 59.096 58.000 -0.055 0.000 1.422 363 F CB -0.675 38.256 39.000 -0.116 0.000 1.067 363 F HN 0.305 nan 8.300 nan 0.000 0.539 364 G N 0.942 109.668 108.800 -0.124 0.000 2.171 364 G HA2 -0.243 3.719 3.960 0.003 0.000 0.238 364 G HA3 -0.243 3.719 3.960 0.003 0.000 0.238 364 G C 0.126 174.853 174.900 -0.288 0.000 1.039 364 G CA -0.317 44.490 45.100 -0.488 0.000 0.759 364 G HN 0.134 nan 8.290 nan 0.000 0.501 365 I N 1.174 121.638 120.570 -0.176 0.000 2.471 365 I HA 0.122 4.294 4.170 0.003 0.000 0.286 365 I C 1.088 177.362 176.117 0.261 0.000 1.079 365 I CA -0.046 61.266 61.300 0.019 0.000 1.398 365 I CB 0.772 38.689 38.000 -0.139 0.000 1.403 365 I HN 0.122 nan 8.210 nan 0.000 0.530 366 D N 5.670 126.281 120.400 0.353 0.000 2.149 366 D HA -0.024 4.618 4.640 0.003 0.000 0.201 366 D C 0.434 177.021 176.300 0.479 0.000 0.972 366 D CA 1.385 55.678 54.000 0.488 0.000 0.835 366 D CB 0.565 41.569 40.800 0.340 0.000 0.966 366 D HN 0.515 nan 8.370 nan 0.000 0.476 367 K N -0.335 120.241 120.400 0.292 0.000 2.469 367 K HA 0.331 4.653 4.320 0.003 0.000 0.254 367 K C -1.403 175.202 176.600 0.009 0.000 0.939 367 K CA -0.714 55.665 56.287 0.154 0.000 0.812 367 K CB 2.706 35.222 32.500 0.026 0.000 1.301 367 K HN -0.197 nan 8.250 nan 0.000 0.433 368 F N 3.186 122.913 119.950 -0.373 0.000 2.610 368 F HA 0.341 4.870 4.527 0.003 0.000 0.355 368 F C -1.541 174.041 175.800 -0.364 0.000 1.140 368 F CA -1.470 56.327 58.000 -0.338 0.000 1.037 368 F CB 0.432 39.059 39.000 -0.623 0.000 1.287 368 F HN 0.464 nan 8.300 nan 0.000 0.457 369 Y N 5.589 125.793 120.300 -0.160 0.000 2.627 369 Y HA 0.185 4.737 4.550 0.003 0.000 0.347 369 Y C 0.879 176.735 175.900 -0.074 0.000 1.099 369 Y CA -0.619 57.122 58.100 -0.598 0.000 1.408 369 Y CB 0.030 38.101 38.460 -0.649 0.000 1.247 369 Y HN 0.517 nan 8.280 nan 0.000 0.506 370 D N 1.240 121.569 120.400 -0.117 0.000 2.530 370 D HA 0.225 4.867 4.640 0.003 0.000 0.282 370 D C 1.393 177.770 176.300 0.128 0.000 1.204 370 D CA -0.229 53.678 54.000 -0.154 0.000 1.093 370 D CB 0.333 40.742 40.800 -0.653 0.000 1.154 370 D HN 0.354 nan 8.370 nan 0.000 0.593 371 A N -0.575 122.127 122.820 -0.197 0.000 1.986 371 A HA -0.180 4.142 4.320 0.003 0.000 0.220 371 A C 2.068 179.609 177.584 -0.072 0.000 1.171 371 A CA 2.992 54.836 52.037 -0.321 0.000 0.640 371 A CB -1.635 16.551 19.000 -1.356 0.000 0.811 371 A HN 0.768 nan 8.150 nan 0.000 0.451 372 T N -4.238 110.303 114.554 -0.022 0.000 3.098 372 T HA -0.099 4.253 4.350 0.003 0.000 0.266 372 T C 1.173 175.752 174.700 -0.203 0.000 1.145 372 T CA 1.252 63.340 62.100 -0.020 0.000 1.092 372 T CB -0.627 68.227 68.868 -0.023 0.000 0.908 372 T HN 0.561 nan 8.240 nan 0.000 0.526 373 Y N 0.032 120.265 120.300 -0.112 0.000 2.457 373 Y HA 0.414 4.966 4.550 0.003 0.000 0.263 373 Y C -0.090 175.537 175.900 -0.456 0.000 1.164 373 Y CA -1.006 56.925 58.100 -0.281 0.000 1.274 373 Y CB 0.193 38.380 38.460 -0.455 0.000 1.097 373 Y HN 0.246 nan 8.280 nan 0.000 0.523 374 Y N -1.060 119.361 120.300 0.201 0.000 2.545 374 Y HA 0.277 4.829 4.550 0.003 0.000 0.348 374 Y C -0.484 175.454 175.900 0.064 0.000 1.002 374 Y CA -2.203 55.987 58.100 0.151 0.000 1.039 374 Y CB 0.890 39.431 38.460 0.136 0.000 1.271 374 Y HN -0.249 nan 8.280 nan 0.000 0.467 375 D N 2.329 122.856 120.400 0.210 0.000 2.338 375 D HA 0.120 4.762 4.640 0.003 0.000 0.255 375 D C -0.042 176.316 176.300 0.098 0.000 1.237 375 D CA 0.059 54.128 54.000 0.115 0.000 0.883 375 D CB 0.747 41.598 40.800 0.085 0.000 1.087 375 D HN 0.414 nan 8.370 nan 0.000 0.485 376 M N 2.188 121.834 119.600 0.077 0.000 2.723 376 M HA 0.095 4.577 4.480 0.003 0.000 0.270 376 M C 0.406 176.730 176.300 0.040 0.000 1.282 376 M CA -0.268 55.063 55.300 0.052 0.000 0.995 376 M CB -0.893 31.747 32.600 0.066 0.000 1.430 376 M HN 0.086 nan 8.290 nan 0.000 0.477 377 S N 1.326 117.047 115.700 0.036 0.000 2.576 377 S HA 0.010 4.482 4.470 0.003 0.000 0.272 377 S C 1.063 175.670 174.600 0.011 0.000 1.352 377 S CA -0.374 57.839 58.200 0.023 0.000 1.021 377 S CB 0.865 64.078 63.200 0.022 0.000 0.887 377 S HN 0.382 nan 8.310 nan 0.000 0.542 378 D N 1.889 122.291 120.400 0.004 0.000 2.133 378 D HA -0.163 4.479 4.640 0.003 0.000 0.195 378 D C 1.921 178.216 176.300 -0.009 0.000 0.997 378 D CA 1.390 55.386 54.000 -0.006 0.000 0.840 378 D CB -0.192 40.603 40.800 -0.008 0.000 0.947 378 D HN 0.733 nan 8.370 nan 0.000 0.452 379 K N 0.329 120.729 120.400 -0.000 0.000 2.360 379 K HA -0.057 4.265 4.320 0.003 0.000 0.201 379 K C 1.054 177.658 176.600 0.006 0.000 1.046 379 K CA 1.133 57.421 56.287 0.002 0.000 0.945 379 K CB -0.224 32.281 32.500 0.009 0.000 0.750 379 K HN 0.133 nan 8.250 nan 0.000 0.464 380 N N 0.900 119.605 118.700 0.008 0.000 2.236 380 N HA 0.035 4.777 4.740 0.003 0.000 0.196 380 N C -0.558 174.944 175.510 -0.013 0.000 1.114 380 N CA -0.107 52.951 53.050 0.014 0.000 0.859 380 N CB 1.143 39.650 38.487 0.034 0.000 0.982 380 N HN 0.122 nan 8.380 nan 0.000 0.493 381 V N -2.334 117.559 119.914 -0.034 0.000 2.914 381 V HA 0.775 4.897 4.120 0.003 0.000 0.314 381 V C -0.544 175.499 176.094 -0.084 0.000 1.084 381 V CA -0.840 61.419 62.300 -0.067 0.000 0.963 381 V CB 2.040 33.824 31.823 -0.065 0.000 1.025 381 V HN -0.265 nan 8.190 nan 0.000 0.432 382 V N 3.416 123.260 119.914 -0.116 0.000 2.969 382 V HA 0.606 4.728 4.120 0.003 0.000 0.304 382 V C 0.360 176.370 176.094 -0.139 0.000 1.192 382 V CA 0.562 62.786 62.300 -0.126 0.000 0.962 382 V CB 1.521 33.248 31.823 -0.159 0.000 1.045 382 V HN 1.610 nan 8.190 nan 0.000 0.428 383 N N 3.002 121.625 118.700 -0.129 0.000 1.629 383 N HA -0.267 4.475 4.740 0.003 0.000 0.153 383 N C 0.728 176.133 175.510 -0.176 0.000 0.652 383 N CA 2.775 55.738 53.050 -0.146 0.000 1.156 383 N CB -1.338 37.061 38.487 -0.147 0.000 1.324 383 N HN 0.633 nan 8.380 nan 0.000 0.449 384 L N 0.272 121.353 121.223 -0.237 0.000 2.418 384 L HA 0.366 4.708 4.340 0.003 0.000 0.218 384 L C 1.624 178.338 176.870 -0.259 0.000 1.125 384 L CA 0.870 55.533 54.840 -0.296 0.000 0.835 384 L CB -0.508 41.283 42.059 -0.447 0.000 0.953 384 L HN 0.773 nan 8.230 nan 0.000 0.454 385 G N -0.585 108.076 108.800 -0.232 0.000 2.564 385 G HA2 0.047 4.009 3.960 0.003 0.000 0.139 385 G HA3 0.047 4.009 3.960 0.003 0.000 0.139 385 G C -1.600 173.172 174.900 -0.214 0.000 1.147 385 G CA -0.762 44.207 45.100 -0.218 0.000 1.031 385 G HN -0.176 nan 8.290 nan 0.000 0.482 386 L N 1.910 122.975 121.223 -0.264 0.000 2.540 386 L HA 0.345 4.687 4.340 0.003 0.000 0.276 386 L C 0.860 177.622 176.870 -0.180 0.000 1.212 386 L CA 0.288 54.998 54.840 -0.216 0.000 0.893 386 L CB 0.025 41.907 42.059 -0.296 0.000 1.138 386 L HN 0.440 nan 8.230 nan 0.000 0.491 387 K N 4.201 124.557 120.400 -0.072 0.000 2.401 387 K HA 0.000 4.322 4.320 0.003 0.000 0.278 387 K C 0.592 177.268 176.600 0.127 0.000 1.018 387 K CA -0.351 55.947 56.287 0.019 0.000 0.981 387 K CB 0.497 33.047 32.500 0.085 0.000 0.933 387 K HN 0.598 nan 8.250 nan 0.000 0.477 388 D N 2.756 123.315 120.400 0.265 0.000 2.149 388 D HA -0.153 4.489 4.640 0.003 0.000 0.198 388 D C 1.288 177.755 176.300 0.279 0.000 0.990 388 D CA 1.544 55.688 54.000 0.240 0.000 0.839 388 D CB 0.196 41.178 40.800 0.304 0.000 0.948 388 D HN 0.448 nan 8.370 nan 0.000 0.460 389 K N 0.076 120.628 120.400 0.254 0.000 2.057 389 K HA -0.127 4.195 4.320 0.003 0.000 0.207 389 K C 2.181 178.871 176.600 0.150 0.000 1.049 389 K CA 0.605 56.971 56.287 0.132 0.000 0.931 389 K CB -0.113 32.378 32.500 -0.015 0.000 0.714 389 K HN 0.108 nan 8.250 nan 0.000 0.440 390 I N 0.614 121.274 120.570 0.149 0.000 2.252 390 I HA -0.219 3.953 4.170 0.003 0.000 0.245 390 I C 1.920 178.108 176.117 0.119 0.000 1.102 390 I CA 1.056 62.428 61.300 0.121 0.000 1.385 390 I CB -0.268 37.798 38.000 0.110 0.000 1.064 390 I HN 0.054 nan 8.210 nan 0.000 0.414 391 F N 1.199 121.081 119.950 -0.112 0.000 2.043 391 F HA -0.316 4.213 4.527 0.003 0.000 0.297 391 F C 2.019 177.730 175.800 -0.149 0.000 1.118 391 F CA 2.061 59.870 58.000 -0.317 0.000 1.202 391 F CB -1.003 37.683 39.000 -0.523 0.000 0.965 391 F HN 0.126 nan 8.300 nan 0.000 0.482 392 F N 0.583 120.372 119.950 -0.267 0.000 2.171 392 F HA -0.109 4.420 4.527 0.003 0.000 0.300 392 F C 2.424 178.170 175.800 -0.089 0.000 1.090 392 F CA 1.776 59.574 58.000 -0.337 0.000 1.293 392 F CB -1.018 37.900 39.000 -0.137 0.000 1.013 392 F HN -0.038 nan 8.300 nan 0.000 0.486 393 K N 0.697 121.191 120.400 0.157 0.000 2.002 393 K HA -0.159 4.163 4.320 0.003 0.000 0.209 393 K C 1.694 178.318 176.600 0.040 0.000 1.048 393 K CA 1.982 58.326 56.287 0.094 0.000 0.930 393 K CB -0.547 31.990 32.500 0.062 0.000 0.714 393 K HN 0.027 nan 8.250 nan 0.000 0.438 394 D N -0.371 120.059 120.400 0.049 0.000 2.144 394 D HA -0.084 4.558 4.640 0.003 0.000 0.199 394 D C 1.909 178.190 176.300 -0.032 0.000 0.984 394 D CA 1.246 55.247 54.000 0.002 0.000 0.834 394 D CB -0.276 40.650 40.800 0.209 0.000 0.955 394 D HN 0.157 nan 8.370 nan 0.000 0.465 395 S N 0.636 116.361 115.700 0.042 0.000 2.368 395 S HA -0.139 4.333 4.470 0.003 0.000 0.225 395 S C 2.142 176.771 174.600 0.048 0.000 1.030 395 S CA 1.098 59.293 58.200 -0.009 0.000 0.999 395 S CB -0.276 62.647 63.200 -0.461 0.000 0.844 395 S HN 0.373 nan 8.310 nan 0.000 0.459 396 A N 2.304 125.213 122.820 0.148 0.000 1.908 396 A HA -0.209 4.113 4.320 0.003 0.000 0.218 396 A C 1.875 179.471 177.584 0.020 0.000 1.181 396 A CA 1.913 54.050 52.037 0.167 0.000 0.627 396 A CB -0.969 18.111 19.000 0.133 0.000 0.818 396 A HN 0.632 nan 8.150 nan 0.000 0.445 397 N N -1.586 117.081 118.700 -0.056 0.000 2.120 397 N HA -0.188 4.554 4.740 0.003 0.000 0.188 397 N C 1.573 176.996 175.510 -0.145 0.000 1.024 397 N CA 1.699 54.671 53.050 -0.130 0.000 0.852 397 N CB -0.377 37.986 38.487 -0.206 0.000 1.003 397 N HN 0.558 nan 8.380 nan 0.000 0.424 398 Y N 1.547 121.780 120.300 -0.112 0.000 2.165 398 Y HA -0.163 4.389 4.550 0.003 0.000 0.286 398 Y C 2.368 178.122 175.900 -0.243 0.000 1.155 398 Y CA 1.045 59.020 58.100 -0.208 0.000 1.164 398 Y CB -0.500 37.664 38.460 -0.493 0.000 0.978 398 Y HN 0.162 nan 8.280 nan 0.000 0.513 399 Q N -0.776 118.977 119.800 -0.078 0.000 2.119 399 Q HA -0.122 4.220 4.340 0.003 0.000 0.201 399 Q C 2.521 178.443 176.000 -0.130 0.000 0.972 399 Q CA 1.157 56.833 55.803 -0.213 0.000 0.847 399 Q CB -0.358 28.330 28.738 -0.084 0.000 0.903 399 Q HN 0.486 nan 8.270 nan 0.000 0.433 400 A N 1.437 124.247 122.820 -0.017 0.000 2.076 400 A HA -0.190 4.132 4.320 0.003 0.000 0.220 400 A C 1.623 179.224 177.584 0.028 0.000 1.160 400 A CA 1.302 53.355 52.037 0.027 0.000 0.653 400 A CB -0.167 18.841 19.000 0.013 0.000 0.801 400 A HN 0.179 nan 8.150 nan 0.000 0.455 401 K N -0.963 119.445 120.400 0.014 0.000 2.404 401 K HA 0.226 4.548 4.320 0.003 0.000 0.194 401 K C -0.004 176.620 176.600 0.039 0.000 1.023 401 K CA -0.114 56.200 56.287 0.044 0.000 1.094 401 K CB 0.163 32.712 32.500 0.082 0.000 0.841 401 K HN 0.408 nan 8.250 nan 0.000 0.523 402 M N 1.306 120.890 119.600 -0.027 0.000 2.342 402 M HA 0.213 4.694 4.480 0.003 0.000 0.332 402 M C -0.029 176.335 176.300 0.107 0.000 1.166 402 M CA -0.216 55.061 55.300 -0.038 0.000 1.086 402 M CB 1.083 33.471 32.600 -0.353 0.000 1.541 402 M HN -0.141 nan 8.290 nan 0.000 0.462 403 K N 0.834 121.321 120.400 0.146 0.000 2.218 403 K HA 0.310 4.632 4.320 0.003 0.000 0.276 403 K C -0.144 176.632 176.600 0.293 0.000 1.022 403 K CA -0.244 56.150 56.287 0.178 0.000 0.946 403 K CB 0.841 33.410 32.500 0.115 0.000 1.000 403 K HN 0.523 nan 8.250 nan 0.000 0.468 404 S N 2.949 118.771 115.700 0.203 0.000 2.584 404 S HA 0.283 4.755 4.470 0.003 0.000 0.273 404 S C -2.078 172.502 174.600 -0.034 0.000 1.311 404 S CA -1.152 57.099 58.200 0.086 0.000 1.034 404 S CB 0.569 63.764 63.200 -0.008 0.000 0.939 404 S HN 0.473 nan 8.310 nan 0.000 0.513 405 P HA 0.374 nan 4.420 nan 0.000 0.285 405 P C -1.048 176.166 177.300 -0.143 0.000 1.259 405 P CA -0.429 62.424 63.100 -0.412 0.000 0.794 405 P CB 0.231 31.327 31.700 -1.006 0.000 0.940 406 F N 1.045 121.038 119.950 0.072 0.000 2.598 406 F HA 0.684 5.213 4.527 0.003 0.000 0.327 406 F C -1.291 174.819 175.800 0.517 0.000 1.057 406 F CA -1.534 56.634 58.000 0.280 0.000 0.957 406 F CB 1.440 40.553 39.000 0.190 0.000 1.278 406 F HN 0.192 nan 8.300 nan 0.000 0.484 407 Y N 1.772 122.430 120.300 0.596 0.000 2.363 407 Y HA 0.567 5.119 4.550 0.003 0.000 0.325 407 Y C -1.110 175.012 175.900 0.369 0.000 0.984 407 Y CA -1.407 56.911 58.100 0.363 0.000 1.248 407 Y CB 1.109 39.652 38.460 0.139 0.000 1.116 407 Y HN 0.816 nan 8.280 nan 0.000 0.470 408 S N 5.960 121.819 115.700 0.264 0.000 2.478 408 S HA 0.382 4.854 4.470 0.003 0.000 0.312 408 S C -1.655 172.986 174.600 0.069 0.000 1.094 408 S CA -0.448 57.846 58.200 0.156 0.000 1.081 408 S CB 0.271 63.654 63.200 0.305 0.000 1.007 408 S HN 0.886 nan 8.310 nan 0.000 0.475 409 H N 5.540 124.540 119.070 -0.117 0.000 2.587 409 H HA 0.475 5.033 4.556 0.003 0.000 0.325 409 H C -1.071 174.302 175.328 0.074 0.000 1.012 409 H CA -0.893 55.128 56.048 -0.044 0.000 1.213 409 H CB 0.647 30.310 29.762 -0.165 0.000 1.431 409 H HN 0.466 nan 8.280 nan 0.000 0.492 410 L N 7.575 128.961 121.223 0.272 0.000 2.272 410 L HA 0.368 4.710 4.340 0.003 0.000 0.289 410 L C -0.329 176.630 176.870 0.148 0.000 1.032 410 L CA -0.658 54.316 54.840 0.224 0.000 0.810 410 L CB 1.563 43.706 42.059 0.140 0.000 1.205 410 L HN 0.581 nan 8.230 nan 0.000 0.422 411 I N 2.950 123.510 120.570 -0.016 0.000 2.330 411 I HA 0.237 4.409 4.170 0.003 0.000 0.289 411 I C 0.826 176.810 176.117 -0.221 0.000 1.001 411 I CA -0.296 60.807 61.300 -0.328 0.000 1.193 411 I CB 1.913 39.435 38.000 -0.798 0.000 1.345 411 I HN 0.640 nan 8.210 nan 0.000 0.461 412 T N 2.863 117.453 114.554 0.058 0.000 2.814 412 T HA 0.454 4.806 4.350 0.003 0.000 0.284 412 T C 0.235 174.934 174.700 -0.001 0.000 0.998 412 T CA -0.348 61.661 62.100 -0.151 0.000 0.935 412 T CB 2.067 70.942 68.868 0.010 0.000 1.167 412 T HN 0.454 nan 8.240 nan 0.000 0.545 413 L N -1.642 119.542 121.223 -0.064 0.000 3.122 413 L HA 0.249 4.591 4.340 0.003 0.000 0.296 413 L C 2.258 179.136 176.870 0.013 0.000 1.040 413 L CA 0.695 55.513 54.840 -0.036 0.000 1.164 413 L CB -0.519 41.379 42.059 -0.269 0.000 1.990 413 L HN 0.886 nan 8.230 nan 0.000 0.579 414 T N -0.069 114.496 114.554 0.017 0.000 2.777 414 T HA -0.095 4.257 4.350 0.003 0.000 0.266 414 T C 0.998 175.771 174.700 0.122 0.000 1.040 414 T CA 1.389 63.502 62.100 0.020 0.000 1.141 414 T CB -0.323 68.540 68.868 -0.008 0.000 0.868 414 T HN 0.149 nan 8.240 nan 0.000 0.444 415 N N 2.205 121.027 118.700 0.203 0.000 3.193 415 N HA -0.042 4.700 4.740 0.003 0.000 0.312 415 N C -0.719 175.105 175.510 0.524 0.000 1.261 415 N CA 0.098 53.341 53.050 0.321 0.000 1.208 415 N CB -0.567 38.029 38.487 0.181 0.000 1.471 415 N HN 0.401 nan 8.380 nan 0.000 0.548 416 H N 1.166 120.385 119.070 0.248 0.000 2.679 416 H HA 0.081 4.639 4.556 0.003 0.000 0.360 416 H C -0.960 173.936 175.328 -0.722 0.000 1.105 416 H CA -0.764 55.264 56.048 -0.035 0.000 1.196 416 H CB 0.684 30.441 29.762 -0.008 0.000 1.636 416 H HN 0.243 nan 8.280 nan 0.000 0.531 417 Y N 6.660 126.123 120.300 -1.395 0.000 2.987 417 Y HA -0.046 4.506 4.550 0.003 0.000 0.339 417 Y C -1.408 174.287 175.900 -0.342 0.000 1.272 417 Y CA -0.360 57.017 58.100 -1.205 0.000 1.562 417 Y CB 0.835 38.925 38.460 -0.618 0.000 1.253 417 Y HN 0.475 nan 8.280 nan 0.000 0.604 418 P HA 0.033 nan 4.420 nan 0.000 0.255 418 P C -0.758 176.231 177.300 -0.519 0.000 1.301 418 P CA 0.239 62.528 63.100 -1.351 0.000 0.817 418 P CB -0.387 30.726 31.700 -0.980 0.000 1.259 419 F N -0.820 119.059 119.950 -0.117 0.000 3.030 419 F HA -0.162 4.367 4.527 0.003 0.000 0.309 419 F C 0.366 176.129 175.800 -0.062 0.000 0.941 419 F CA 0.732 58.718 58.000 -0.023 0.000 1.082 419 F CB -3.150 35.897 39.000 0.078 0.000 1.113 419 F HN 0.003 nan 8.300 nan 0.000 0.716 420 T N -0.851 113.700 114.554 -0.004 0.000 2.837 420 T HA 0.736 5.088 4.350 0.003 0.000 0.285 420 T C -0.556 174.108 174.700 -0.059 0.000 0.984 420 T CA -0.842 61.237 62.100 -0.036 0.000 1.049 420 T CB 2.594 71.415 68.868 -0.078 0.000 0.947 420 T HN 0.348 nan 8.240 nan 0.000 0.472 421 L N 2.299 123.485 121.223 -0.061 0.000 2.436 421 L HA 0.433 4.775 4.340 0.003 0.000 0.268 421 L C -0.998 175.823 176.870 -0.082 0.000 0.974 421 L CA -0.483 54.287 54.840 -0.115 0.000 0.826 421 L CB 1.954 43.943 42.059 -0.117 0.000 1.291 421 L HN 0.683 nan 8.230 nan 0.000 0.406 422 D N 3.560 123.904 120.400 -0.094 0.000 2.533 422 D HA -0.091 4.551 4.640 0.003 0.000 0.236 422 D C 0.919 177.200 176.300 -0.033 0.000 1.137 422 D CA 0.442 54.409 54.000 -0.055 0.000 0.867 422 D CB 1.093 41.862 40.800 -0.051 0.000 1.170 422 D HN 0.725 nan 8.370 nan 0.000 0.474 423 E N 2.334 122.525 120.200 -0.016 0.000 2.136 423 E HA -0.269 4.083 4.350 0.003 0.000 0.202 423 E C 1.215 177.820 176.600 0.008 0.000 1.019 423 E CA 1.372 57.772 56.400 -0.001 0.000 0.819 423 E CB 0.270 29.970 29.700 -0.000 0.000 0.739 423 E HN 0.300 nan 8.360 nan 0.000 0.458 424 K N 0.141 120.545 120.400 0.006 0.000 2.211 424 K HA -0.123 4.199 4.320 0.003 0.000 0.203 424 K C 1.358 177.980 176.600 0.036 0.000 1.050 424 K CA 1.097 57.394 56.287 0.017 0.000 0.945 424 K CB 0.030 32.538 32.500 0.013 0.000 0.732 424 K HN 0.260 nan 8.250 nan 0.000 0.451 425 D N 0.728 121.151 120.400 0.039 0.000 2.305 425 D HA 0.023 4.665 4.640 0.003 0.000 0.206 425 D C 0.582 176.963 176.300 0.136 0.000 0.974 425 D CA 0.241 54.301 54.000 0.100 0.000 0.871 425 D CB 0.105 40.931 40.800 0.044 0.000 0.947 425 D HN 0.072 nan 8.370 nan 0.000 0.516 426 A N 0.656 123.519 122.820 0.072 0.000 2.388 426 A HA 0.379 4.701 4.320 0.003 0.000 0.257 426 A C 1.157 178.780 177.584 0.065 0.000 1.095 426 A CA 0.081 52.163 52.037 0.075 0.000 0.791 426 A CB 0.378 19.401 19.000 0.039 0.000 1.029 426 A HN 0.150 nan 8.150 nan 0.000 0.489 427 T N -0.333 114.258 114.554 0.062 0.000 3.058 427 T HA 0.447 4.799 4.350 0.003 0.000 0.278 427 T C 0.102 174.818 174.700 0.027 0.000 0.974 427 T CA 0.139 62.261 62.100 0.037 0.000 0.893 427 T CB -0.472 68.411 68.868 0.026 0.000 1.138 427 T HN 0.593 nan 8.240 nan 0.000 0.529 428 I N 1.822 122.411 120.570 0.031 0.000 2.769 428 I HA 0.471 4.643 4.170 0.003 0.000 0.298 428 I C -0.960 175.172 176.117 0.026 0.000 1.128 428 I CA -1.107 60.207 61.300 0.024 0.000 1.031 428 I CB 2.539 40.552 38.000 0.022 0.000 1.235 428 I HN 0.316 nan 8.210 nan 0.000 0.423 429 E N 6.479 126.693 120.200 0.023 0.000 2.349 429 E HA 0.266 4.618 4.350 0.003 0.000 0.262 429 E C -0.945 175.672 176.600 0.028 0.000 1.088 429 E CA -0.817 55.598 56.400 0.024 0.000 0.899 429 E CB 0.930 30.643 29.700 0.021 0.000 1.044 429 E HN 0.406 nan 8.360 nan 0.000 0.420 430 K N 1.208 121.626 120.400 0.030 0.000 2.414 430 K HA 0.030 4.352 4.320 0.003 0.000 0.272 430 K C 0.330 176.953 176.600 0.037 0.000 0.993 430 K CA 0.051 56.360 56.287 0.036 0.000 0.964 430 K CB 0.547 33.069 32.500 0.037 0.000 0.925 430 K HN 0.686 nan 8.250 nan 0.000 0.487 431 S N 0.792 116.519 115.700 0.045 0.000 2.598 431 S HA -0.052 4.420 4.470 0.003 0.000 0.256 431 S C 0.454 175.076 174.600 0.037 0.000 1.350 431 S CA -0.545 57.681 58.200 0.042 0.000 0.984 431 S CB 0.483 63.713 63.200 0.050 0.000 0.930 431 S HN 0.787 nan 8.310 nan 0.000 0.577 432 N N 0.164 118.882 118.700 0.031 0.000 2.598 432 N HA 0.086 4.828 4.740 0.003 0.000 0.309 432 N C 0.869 176.395 175.510 0.027 0.000 1.645 432 N CA 0.273 53.340 53.050 0.028 0.000 0.936 432 N CB 0.138 38.639 38.487 0.023 0.000 1.323 432 N HN 0.839 nan 8.380 nan 0.000 0.497 433 T N -3.423 111.149 114.554 0.030 0.000 3.023 433 T HA 0.127 4.479 4.350 0.003 0.000 0.266 433 T C 1.527 176.247 174.700 0.034 0.000 1.093 433 T CA 1.216 63.334 62.100 0.028 0.000 1.129 433 T CB 0.072 68.957 68.868 0.030 0.000 0.899 433 T HN 0.323 nan 8.240 nan 0.000 0.491 434 G N 1.189 110.012 108.800 0.039 0.000 2.225 434 G HA2 -0.241 3.721 3.960 0.003 0.000 0.254 434 G HA3 -0.241 3.721 3.960 0.003 0.000 0.254 434 G C -0.118 174.817 174.900 0.059 0.000 0.988 434 G CA 0.136 45.261 45.100 0.042 0.000 0.625 434 G HN 0.718 nan 8.290 nan 0.000 0.527 435 D N 1.154 121.598 120.400 0.074 0.000 2.339 435 D HA 0.633 5.275 4.640 0.003 0.000 0.241 435 D C 1.572 177.936 176.300 0.107 0.000 1.183 435 D CA 0.498 54.567 54.000 0.115 0.000 0.859 435 D CB 0.896 41.789 40.800 0.154 0.000 1.067 435 D HN 0.406 nan 8.370 nan 0.000 0.484 436 A N 3.456 126.341 122.820 0.109 0.000 1.978 436 A HA -0.170 4.152 4.320 0.003 0.000 0.220 436 A C 2.044 179.691 177.584 0.105 0.000 1.170 436 A CA 1.691 53.781 52.037 0.088 0.000 0.636 436 A CB -0.377 18.664 19.000 0.068 0.000 0.810 436 A HN 0.635 nan 8.150 nan 0.000 0.448 437 T N -0.358 114.274 114.554 0.130 0.000 2.674 437 T HA -0.122 4.230 4.350 0.003 0.000 0.265 437 T C 1.902 176.658 174.700 0.094 0.000 1.039 437 T CA 1.686 63.876 62.100 0.149 0.000 1.150 437 T CB -0.531 68.344 68.868 0.011 0.000 0.864 437 T HN 0.173 nan 8.240 nan 0.000 0.427 438 V N 2.160 122.065 119.914 -0.015 0.000 2.295 438 V HA -0.163 3.959 4.120 0.003 0.000 0.246 438 V C 2.373 178.510 176.094 0.072 0.000 1.049 438 V CA 1.772 64.062 62.300 -0.016 0.000 1.024 438 V CB -0.636 31.176 31.823 -0.017 0.000 0.648 438 V HN 0.393 nan 8.190 nan 0.000 0.447 439 D N 0.726 121.171 120.400 0.074 0.000 2.117 439 D HA -0.102 4.540 4.640 0.003 0.000 0.197 439 D C 2.207 178.557 176.300 0.084 0.000 0.987 439 D CA 1.643 55.687 54.000 0.073 0.000 0.829 439 D CB -0.602 40.234 40.800 0.061 0.000 0.961 439 D HN 0.468 nan 8.370 nan 0.000 0.460 440 G N -0.403 108.463 108.800 0.109 0.000 2.408 440 G HA2 -0.300 3.662 3.960 0.003 0.000 0.217 440 G HA3 -0.300 3.662 3.960 0.003 0.000 0.217 440 G C 1.586 176.568 174.900 0.137 0.000 1.150 440 G CA 0.436 45.614 45.100 0.130 0.000 0.776 440 G HN 0.268 nan 8.290 nan 0.000 0.542 441 Y N 1.448 121.690 120.300 -0.097 0.000 2.151 441 Y HA -0.222 4.330 4.550 0.003 0.000 0.284 441 Y C 2.599 178.392 175.900 -0.177 0.000 1.166 441 Y CA 1.223 59.088 58.100 -0.392 0.000 1.163 441 Y CB -0.032 38.035 38.460 -0.654 0.000 0.974 441 Y HN 0.109 nan 8.280 nan 0.000 0.511 442 I N 0.481 121.055 120.570 0.005 0.000 2.151 442 I HA -0.377 3.795 4.170 0.003 0.000 0.243 442 I C 2.271 178.354 176.117 -0.056 0.000 1.080 442 I CA 1.749 63.034 61.300 -0.026 0.000 1.339 442 I CB -1.594 36.433 38.000 0.046 0.000 1.039 442 I HN 0.444 nan 8.210 nan 0.000 0.409 443 Q N 0.074 119.866 119.800 -0.014 0.000 2.083 443 Q HA -0.148 4.194 4.340 0.003 0.000 0.198 443 Q C 2.215 178.228 176.000 0.021 0.000 0.969 443 Q CA 2.216 58.027 55.803 0.013 0.000 0.838 443 Q CB -0.287 28.467 28.738 0.027 0.000 0.900 443 Q HN 0.683 nan 8.270 nan 0.000 0.436 444 T N -1.095 113.454 114.554 -0.009 0.000 2.904 444 T HA 0.026 4.378 4.350 0.003 0.000 0.267 444 T C 2.024 176.723 174.700 -0.001 0.000 1.059 444 T CA 0.881 62.998 62.100 0.029 0.000 1.137 444 T CB -0.210 68.721 68.868 0.104 0.000 0.879 444 T HN 0.244 nan 8.240 nan 0.000 0.467 445 A N 2.318 125.013 122.820 -0.209 0.000 1.902 445 A HA -0.016 4.306 4.320 0.003 0.000 0.217 445 A C 2.451 180.010 177.584 -0.041 0.000 1.181 445 A CA 1.901 53.807 52.037 -0.219 0.000 0.623 445 A CB -0.742 17.957 19.000 -0.502 0.000 0.818 445 A HN 0.468 nan 8.150 nan 0.000 0.443 446 R N -1.091 119.393 120.500 -0.027 0.000 2.083 446 R HA -0.201 4.141 4.340 0.003 0.000 0.237 446 R C 1.928 178.253 176.300 0.041 0.000 1.137 446 R CA 2.298 58.405 56.100 0.012 0.000 0.951 446 R CB -1.236 29.076 30.300 0.019 0.000 0.851 446 R HN 0.589 nan 8.270 nan 0.000 0.434 447 Y N 0.096 120.379 120.300 -0.029 0.000 2.128 447 Y HA -0.204 4.348 4.550 0.003 0.000 0.284 447 Y C 1.887 177.791 175.900 0.007 0.000 1.154 447 Y CA 1.986 60.081 58.100 -0.009 0.000 1.149 447 Y CB -0.452 38.010 38.460 0.003 0.000 0.976 447 Y HN 0.219 nan 8.280 nan 0.000 0.505 448 L N 0.815 122.141 121.223 0.172 0.000 2.046 448 L HA -0.196 4.146 4.340 0.003 0.000 0.208 448 L C 1.916 178.762 176.870 -0.040 0.000 1.077 448 L CA 2.533 57.437 54.840 0.107 0.000 0.747 448 L CB -1.173 40.962 42.059 0.126 0.000 0.896 448 L HN 0.402 nan 8.230 nan 0.000 0.432 449 D N -0.980 119.383 120.400 -0.062 0.000 2.117 449 D HA -0.225 4.417 4.640 0.003 0.000 0.197 449 D C 1.981 178.183 176.300 -0.163 0.000 0.987 449 D CA 1.558 55.495 54.000 -0.104 0.000 0.829 449 D CB 0.033 40.801 40.800 -0.053 0.000 0.961 449 D HN 0.550 nan 8.370 nan 0.000 0.460 450 E N -0.124 119.963 120.200 -0.188 0.000 2.072 450 E HA -0.153 4.199 4.350 0.003 0.000 0.191 450 E C 2.205 178.610 176.600 -0.326 0.000 0.985 450 E CA 0.847 57.092 56.400 -0.258 0.000 0.801 450 E CB -0.185 29.366 29.700 -0.248 0.000 0.750 450 E HN 0.370 nan 8.360 nan 0.000 0.452 451 A N 1.341 123.965 122.820 -0.327 0.000 1.908 451 A HA -0.203 4.119 4.320 0.003 0.000 0.218 451 A C 2.189 179.525 177.584 -0.413 0.000 1.181 451 A CA 1.307 53.215 52.037 -0.215 0.000 0.627 451 A CB -0.568 18.471 19.000 0.065 0.000 0.818 451 A HN 0.241 nan 8.150 nan 0.000 0.445 452 L N -0.032 120.898 121.223 -0.489 0.000 2.027 452 L HA -0.105 4.237 4.340 0.003 0.000 0.206 452 L C 2.294 178.747 176.870 -0.695 0.000 1.074 452 L CA 2.708 57.141 54.840 -0.679 0.000 0.745 452 L CB -0.725 41.093 42.059 -0.402 0.000 0.898 452 L HN 0.604 nan 8.230 nan 0.000 0.433 453 E N -0.589 119.084 120.200 -0.877 0.000 2.070 453 E HA -0.345 4.007 4.350 0.003 0.000 0.197 453 E C 2.069 178.173 176.600 -0.825 0.000 1.004 453 E CA 1.688 57.230 56.400 -1.428 0.000 0.805 453 E CB -0.134 28.947 29.700 -1.031 0.000 0.744 453 E HN 0.604 nan 8.360 nan 0.000 0.451 454 E N -0.501 119.385 120.200 -0.523 0.000 2.107 454 E HA -0.200 4.152 4.350 0.003 0.000 0.191 454 E C 1.796 178.219 176.600 -0.296 0.000 0.982 454 E CA 1.191 57.383 56.400 -0.346 0.000 0.809 454 E CB -0.517 29.040 29.700 -0.239 0.000 0.756 454 E HN 0.491 nan 8.360 nan 0.000 0.459 455 Y N 0.687 120.698 120.300 -0.481 0.000 2.114 455 Y HA -0.188 4.364 4.550 0.003 0.000 0.284 455 Y C 1.815 177.542 175.900 -0.289 0.000 1.143 455 Y CA 1.804 59.651 58.100 -0.421 0.000 1.135 455 Y CB -0.302 37.648 38.460 -0.850 0.000 0.980 455 Y HN 0.056 nan 8.280 nan 0.000 0.499 456 I N 1.073 121.369 120.570 -0.456 0.000 2.208 456 I HA -0.361 3.811 4.170 0.003 0.000 0.245 456 I C 1.938 177.833 176.117 -0.371 0.000 1.097 456 I CA 1.780 62.870 61.300 -0.351 0.000 1.363 456 I CB -1.677 36.237 38.000 -0.143 0.000 1.051 456 I HN 0.430 nan 8.210 nan 0.000 0.413 457 N N 0.679 119.152 118.700 -0.378 0.000 2.061 457 N HA -0.219 4.523 4.740 0.003 0.000 0.193 457 N C 1.431 176.789 175.510 -0.253 0.000 1.030 457 N CA 1.490 54.359 53.050 -0.302 0.000 0.856 457 N CB -0.088 38.238 38.487 -0.268 0.000 1.023 457 N HN 0.349 nan 8.380 nan 0.000 0.424 458 D N 0.804 121.046 120.400 -0.264 0.000 2.144 458 D HA -0.069 4.572 4.640 0.003 0.000 0.200 458 D C 2.056 178.228 176.300 -0.214 0.000 0.978 458 D CA 0.620 54.495 54.000 -0.208 0.000 0.833 458 D CB -0.179 40.521 40.800 -0.166 0.000 0.961 458 D HN 0.256 nan 8.370 nan 0.000 0.470 459 L N 0.589 121.622 121.223 -0.318 0.000 2.046 459 L HA -0.177 4.165 4.340 0.003 0.000 0.208 459 L C 2.374 179.203 176.870 -0.069 0.000 1.077 459 L CA 1.188 55.912 54.840 -0.193 0.000 0.747 459 L CB -0.333 41.608 42.059 -0.197 0.000 0.896 459 L HN -0.029 nan 8.230 nan 0.000 0.432 460 K N 0.256 120.580 120.400 -0.128 0.000 2.103 460 K HA -0.196 4.126 4.320 0.003 0.000 0.207 460 K C 2.131 178.686 176.600 -0.074 0.000 1.048 460 K CA 1.373 57.592 56.287 -0.113 0.000 0.930 460 K CB -0.075 32.275 32.500 -0.250 0.000 0.716 460 K HN 0.247 nan 8.250 nan 0.000 0.444 461 K N 0.703 121.048 120.400 -0.092 0.000 2.217 461 K HA -0.073 4.249 4.320 0.003 0.000 0.202 461 K C 1.546 178.122 176.600 -0.040 0.000 1.051 461 K CA 1.004 57.251 56.287 -0.067 0.000 0.952 461 K CB 0.165 32.619 32.500 -0.078 0.000 0.736 461 K HN 0.028 nan 8.250 nan 0.000 0.453 462 K N -0.640 119.739 120.400 -0.035 0.000 2.404 462 K HA 0.062 4.384 4.320 0.003 0.000 0.194 462 K C 0.604 177.215 176.600 0.019 0.000 1.023 462 K CA 0.462 56.744 56.287 -0.008 0.000 1.094 462 K CB 0.828 33.323 32.500 -0.009 0.000 0.841 462 K HN 0.270 nan 8.250 nan 0.000 0.523 463 G N 1.531 110.344 108.800 0.022 0.000 2.176 463 G HA2 -0.251 3.711 3.960 0.003 0.000 0.252 463 G HA3 -0.251 3.711 3.960 0.003 0.000 0.252 463 G C 0.370 175.308 174.900 0.064 0.000 1.024 463 G CA 0.022 45.147 45.100 0.041 0.000 0.755 463 G HN 0.289 nan 8.290 nan 0.000 0.507 464 L N -1.373 119.899 121.223 0.081 0.000 2.728 464 L HA 0.351 4.693 4.340 0.003 0.000 0.238 464 L C 1.821 178.758 176.870 0.111 0.000 1.143 464 L CA -0.152 54.751 54.840 0.105 0.000 0.937 464 L CB -0.022 42.126 42.059 0.148 0.000 1.225 464 L HN 0.348 nan 8.230 nan 0.000 0.507 465 Y N 0.599 120.886 120.300 -0.022 0.000 2.222 465 Y HA -0.044 4.508 4.550 0.003 0.000 0.290 465 Y C 2.123 178.005 175.900 -0.031 0.000 1.123 465 Y CA 1.138 59.224 58.100 -0.024 0.000 1.120 465 Y CB 0.281 38.722 38.460 -0.032 0.000 1.060 465 Y HN 0.093 nan 8.280 nan 0.000 0.508 466 D N 0.296 120.706 120.400 0.016 0.000 2.123 466 D HA -0.190 4.452 4.640 0.003 0.000 0.196 466 D C 0.802 177.009 176.300 -0.156 0.000 0.992 466 D CA 1.808 55.752 54.000 -0.093 0.000 0.833 466 D CB -0.463 40.363 40.800 0.042 0.000 0.954 466 D HN 0.547 nan 8.370 nan 0.000 0.455 467 N N -0.487 118.152 118.700 -0.101 0.000 2.268 467 N HA 0.073 4.815 4.740 0.003 0.000 0.204 467 N C -0.521 174.919 175.510 -0.117 0.000 1.124 467 N CA -0.153 52.837 53.050 -0.100 0.000 0.838 467 N CB 0.750 39.198 38.487 -0.065 0.000 0.994 467 N HN -0.159 nan 8.380 nan 0.000 0.489 468 S N 0.493 116.106 115.700 -0.145 0.000 2.525 468 S HA 0.325 4.797 4.470 0.003 0.000 0.290 468 S C 0.180 174.698 174.600 -0.137 0.000 1.152 468 S CA -0.731 57.396 58.200 -0.122 0.000 1.072 468 S CB 2.113 65.269 63.200 -0.074 0.000 1.027 468 S HN -0.140 nan 8.310 nan 0.000 0.500 469 V N 4.419 124.292 119.914 -0.068 0.000 2.521 469 V HA 0.238 4.360 4.120 0.003 0.000 0.286 469 V C -0.116 175.980 176.094 0.005 0.000 1.034 469 V CA 0.260 62.534 62.300 -0.043 0.000 1.045 469 V CB -0.025 31.810 31.823 0.020 0.000 0.974 469 V HN 0.671 nan 8.190 nan 0.000 0.480 470 I N 6.328 126.880 120.570 -0.030 0.000 2.447 470 I HA 0.481 4.653 4.170 0.003 0.000 0.287 470 I C -0.271 175.971 176.117 0.209 0.000 1.023 470 I CA -0.270 61.105 61.300 0.124 0.000 1.083 470 I CB 1.738 39.843 38.000 0.176 0.000 1.245 470 I HN 0.458 nan 8.210 nan 0.000 0.434 471 M N 6.893 126.635 119.600 0.238 0.000 2.456 471 M HA 0.631 5.112 4.480 0.003 0.000 0.324 471 M C -0.914 175.547 176.300 0.270 0.000 1.124 471 M CA -0.441 54.950 55.300 0.153 0.000 0.959 471 M CB 2.639 35.341 32.600 0.170 0.000 1.692 471 M HN 0.385 nan 8.290 nan 0.000 0.444 472 I N 2.810 123.510 120.570 0.216 0.000 2.647 472 I HA 0.584 4.756 4.170 0.003 0.000 0.295 472 I C -1.444 174.987 176.117 0.523 0.000 1.078 472 I CA -0.918 60.547 61.300 0.276 0.000 1.048 472 I CB 2.126 40.116 38.000 -0.016 0.000 1.239 472 I HN 0.716 nan 8.210 nan 0.000 0.421 473 Y N 2.695 123.183 120.300 0.313 0.000 2.521 473 Y HA 0.752 5.304 4.550 0.003 0.000 0.332 473 Y C -0.407 175.665 175.900 0.287 0.000 1.121 473 Y CA -1.205 57.134 58.100 0.398 0.000 1.037 473 Y CB 0.849 39.568 38.460 0.431 0.000 1.330 473 Y HN 0.578 nan 8.280 nan 0.000 0.452 474 G N 1.653 110.646 108.800 0.322 0.000 2.432 474 G HA2 0.311 4.273 3.960 0.003 0.000 0.257 474 G HA3 0.311 4.273 3.960 0.003 0.000 0.257 474 G C 0.061 175.073 174.900 0.188 0.000 1.238 474 G CA -0.031 45.159 45.100 0.151 0.000 0.838 474 G HN 0.893 nan 8.290 nan 0.000 0.547 475 D N 0.065 120.409 120.400 -0.093 0.000 2.162 475 D HA 0.040 4.682 4.640 0.003 0.000 0.203 475 D C 0.810 177.186 176.300 0.127 0.000 0.967 475 D CA 1.412 55.501 54.000 0.147 0.000 0.840 475 D CB -0.103 40.815 40.800 0.197 0.000 0.972 475 D HN 0.688 nan 8.370 nan 0.000 0.482 476 H N -3.525 115.524 119.070 -0.035 0.000 2.904 476 H HA 0.348 4.906 4.556 0.003 0.000 0.290 476 H C -1.055 174.054 175.328 -0.366 0.000 1.437 476 H CA -1.576 54.158 56.048 -0.523 0.000 1.147 476 H CB -0.282 29.156 29.762 -0.539 0.000 1.824 476 H HN -0.041 nan 8.280 nan 0.000 0.505 477 Y N 0.223 120.394 120.300 -0.215 0.000 2.578 477 Y HA 0.460 5.012 4.550 0.003 0.000 0.339 477 Y C 1.125 177.152 175.900 0.211 0.000 1.231 477 Y CA 0.150 58.263 58.100 0.022 0.000 1.461 477 Y CB 0.575 39.062 38.460 0.044 0.000 1.323 477 Y HN 0.922 nan 8.280 nan 0.000 0.590 478 G N 3.403 112.359 108.800 0.260 0.000 2.656 478 G HA2 0.137 4.099 3.960 0.003 0.000 0.211 478 G HA3 0.137 4.099 3.960 0.003 0.000 0.211 478 G C 0.187 175.294 174.900 0.346 0.000 1.137 478 G CA -0.150 45.150 45.100 0.334 0.000 0.802 478 G HN 0.548 nan 8.290 nan 0.000 0.527 479 I N 2.836 123.558 120.570 0.253 0.000 2.359 479 I HA 0.262 4.434 4.170 0.003 0.000 0.284 479 I C 0.621 177.008 176.117 0.450 0.000 1.018 479 I CA -0.888 60.531 61.300 0.198 0.000 1.173 479 I CB 0.607 38.547 38.000 -0.100 0.000 1.326 479 I HN 0.113 nan 8.210 nan 0.000 0.462 480 S N 4.664 120.674 115.700 0.516 0.000 2.617 480 S HA 0.200 4.672 4.470 0.003 0.000 0.259 480 S C 0.913 175.519 174.600 0.010 0.000 1.301 480 S CA -0.315 58.057 58.200 0.287 0.000 0.984 480 S CB 1.290 64.662 63.200 0.287 0.000 0.954 480 S HN 0.608 nan 8.310 nan 0.000 0.572 481 E N 0.442 120.341 120.200 -0.502 0.000 2.409 481 E HA -0.112 4.240 4.350 0.003 0.000 0.198 481 E C 1.084 177.501 176.600 -0.304 0.000 1.024 481 E CA 0.373 56.414 56.400 -0.597 0.000 0.861 481 E CB -0.283 28.901 29.700 -0.860 0.000 0.788 481 E HN 0.529 nan 8.360 nan 0.000 0.521 482 N N 0.389 118.936 118.700 -0.256 0.000 2.348 482 N HA -0.135 4.607 4.740 0.003 0.000 0.185 482 N C 0.503 175.742 175.510 -0.451 0.000 1.019 482 N CA 1.070 53.906 53.050 -0.356 0.000 0.880 482 N CB -0.144 38.077 38.487 -0.443 0.000 0.965 482 N HN 0.396 nan 8.380 nan 0.000 0.437 483 H N -0.900 118.145 119.070 -0.042 0.000 2.487 483 H HA 0.291 4.849 4.556 0.003 0.000 0.290 483 H C 0.857 176.156 175.328 -0.048 0.000 1.081 483 H CA -0.372 55.666 56.048 -0.016 0.000 1.116 483 H CB 0.210 29.986 29.762 0.023 0.000 1.560 483 H HN 0.036 nan 8.280 nan 0.000 0.548 484 N N 0.811 119.494 118.700 -0.029 0.000 2.149 484 N HA -0.155 4.587 4.740 0.003 0.000 0.188 484 N C 1.393 176.884 175.510 -0.032 0.000 1.019 484 N CA 0.844 53.866 53.050 -0.046 0.000 0.857 484 N CB -0.016 38.416 38.487 -0.092 0.000 0.997 484 N HN 0.395 nan 8.380 nan 0.000 0.426 485 N N 0.913 119.598 118.700 -0.025 0.000 2.069 485 N HA -0.105 4.637 4.740 0.003 0.000 0.191 485 N C 1.582 177.090 175.510 -0.004 0.000 1.031 485 N CA 1.516 54.557 53.050 -0.015 0.000 0.852 485 N CB -0.521 37.960 38.487 -0.010 0.000 1.018 485 N HN 0.278 nan 8.380 nan 0.000 0.423 486 A N 0.644 123.475 122.820 0.019 0.000 1.930 486 A HA 0.012 4.334 4.320 0.003 0.000 0.215 486 A C 2.155 179.727 177.584 -0.019 0.000 1.176 486 A CA 0.931 52.979 52.037 0.019 0.000 0.632 486 A CB -0.244 18.792 19.000 0.060 0.000 0.819 486 A HN 0.080 nan 8.150 nan 0.000 0.445 487 M N -0.330 119.247 119.600 -0.039 0.000 2.159 487 M HA -0.148 4.334 4.480 0.003 0.000 0.263 487 M C 1.985 178.218 176.300 -0.111 0.000 1.063 487 M CA 1.846 57.073 55.300 -0.122 0.000 1.110 487 M CB -1.266 31.250 32.600 -0.139 0.000 1.374 487 M HN 0.728 nan 8.290 nan 0.000 0.411 488 E N 0.740 120.901 120.200 -0.066 0.000 2.085 488 E HA -0.215 4.137 4.350 0.003 0.000 0.194 488 E C 1.892 178.466 176.600 -0.042 0.000 0.994 488 E CA 1.516 57.885 56.400 -0.052 0.000 0.801 488 E CB 0.123 29.802 29.700 -0.035 0.000 0.743 488 E HN 0.479 nan 8.360 nan 0.000 0.453 489 K N 0.070 120.451 120.400 -0.032 0.000 2.026 489 K HA -0.161 4.161 4.320 0.003 0.000 0.208 489 K C 2.312 178.897 176.600 -0.026 0.000 1.048 489 K CA 1.221 57.495 56.287 -0.020 0.000 0.929 489 K CB -0.260 32.235 32.500 -0.008 0.000 0.713 489 K HN 0.152 nan 8.250 nan 0.000 0.439 490 L N 1.158 122.354 121.223 -0.044 0.000 2.017 490 L HA -0.118 4.224 4.340 0.003 0.000 0.208 490 L C 1.788 178.625 176.870 -0.055 0.000 1.073 490 L CA 1.646 56.459 54.840 -0.045 0.000 0.745 490 L CB -0.081 41.936 42.059 -0.071 0.000 0.894 490 L HN 0.116 nan 8.230 nan 0.000 0.432 491 L N -1.022 120.144 121.223 -0.095 0.000 2.585 491 L HA 0.316 4.658 4.340 0.003 0.000 0.226 491 L C 1.212 178.057 176.870 -0.041 0.000 1.113 491 L CA 0.396 55.185 54.840 -0.084 0.000 0.876 491 L CB -0.524 41.440 42.059 -0.158 0.000 1.072 491 L HN 0.456 nan 8.230 nan 0.000 0.468 492 G N 1.712 110.491 108.800 -0.034 0.000 2.295 492 G HA2 -0.296 3.666 3.960 0.003 0.000 0.287 492 G HA3 -0.296 3.666 3.960 0.003 0.000 0.287 492 G C -0.075 174.816 174.900 -0.016 0.000 1.055 492 G CA 0.689 45.779 45.100 -0.017 0.000 0.922 492 G HN 0.528 nan 8.290 nan 0.000 0.503 493 E N -0.971 119.213 120.200 -0.026 0.000 2.378 493 E HA 0.401 4.753 4.350 0.003 0.000 0.283 493 E C -0.148 176.435 176.600 -0.029 0.000 0.979 493 E CA -1.013 55.374 56.400 -0.021 0.000 0.795 493 E CB 0.881 30.570 29.700 -0.017 0.000 1.221 493 E HN 0.225 nan 8.360 nan 0.000 0.428 494 K N 4.403 124.790 120.400 -0.022 0.000 2.448 494 K HA 0.107 4.429 4.320 0.003 0.000 0.278 494 K C 0.014 176.597 176.600 -0.030 0.000 1.009 494 K CA -0.266 56.005 56.287 -0.025 0.000 0.995 494 K CB 0.412 32.901 32.500 -0.020 0.000 0.917 494 K HN 0.395 nan 8.250 nan 0.000 0.481 495 I N 5.919 126.469 120.570 -0.034 0.000 2.224 495 I HA -0.001 4.171 4.170 0.003 0.000 0.293 495 I C 0.845 176.943 176.117 -0.032 0.000 1.155 495 I CA -0.179 61.106 61.300 -0.024 0.000 1.297 495 I CB -0.937 37.054 38.000 -0.015 0.000 1.487 495 I HN 0.668 nan 8.210 nan 0.000 0.564 496 T N 3.140 117.671 114.554 -0.039 0.000 2.766 496 T HA 0.266 4.618 4.350 0.003 0.000 0.295 496 T C -1.537 173.125 174.700 -0.063 0.000 1.024 496 T CA -1.272 60.791 62.100 -0.061 0.000 1.018 496 T CB 0.963 69.780 68.868 -0.085 0.000 1.002 496 T HN 0.182 nan 8.240 nan 0.000 0.532 497 P HA -0.064 nan 4.420 nan 0.000 0.215 497 P C 1.702 178.930 177.300 -0.120 0.000 1.153 497 P CA 1.606 64.665 63.100 -0.068 0.000 0.853 497 P CB -0.364 31.297 31.700 -0.063 0.000 0.788 498 A N -0.237 122.366 122.820 -0.362 0.000 1.908 498 A HA -0.247 4.075 4.320 0.003 0.000 0.218 498 A C 2.291 179.781 177.584 -0.157 0.000 1.181 498 A CA 2.290 54.062 52.037 -0.441 0.000 0.627 498 A CB -1.168 17.306 19.000 -0.877 0.000 0.818 498 A HN 0.062 nan 8.150 nan 0.000 0.445 499 K N -0.797 119.542 120.400 -0.101 0.000 2.057 499 K HA -0.102 4.220 4.320 0.003 0.000 0.206 499 K C 1.601 178.215 176.600 0.023 0.000 1.050 499 K CA 1.619 57.892 56.287 -0.024 0.000 0.935 499 K CB -0.689 31.799 32.500 -0.020 0.000 0.715 499 K HN 0.359 nan 8.250 nan 0.000 0.439 500 F N 1.246 121.136 119.950 -0.101 0.000 2.134 500 F HA -0.187 4.342 4.527 0.003 0.000 0.299 500 F C 1.790 177.546 175.800 -0.073 0.000 1.097 500 F CA 1.977 59.916 58.000 -0.102 0.000 1.264 500 F CB -0.746 38.171 39.000 -0.139 0.000 1.001 500 F HN 0.041 nan 8.300 nan 0.000 0.479 501 T N 0.118 114.636 114.554 -0.061 0.000 2.652 501 T HA -0.224 4.128 4.350 0.003 0.000 0.267 501 T C 1.537 176.238 174.700 0.002 0.000 1.039 501 T CA 1.759 63.787 62.100 -0.120 0.000 1.153 501 T CB -0.497 68.363 68.868 -0.013 0.000 0.863 501 T HN 0.252 nan 8.240 nan 0.000 0.428 502 D N 1.089 121.538 120.400 0.081 0.000 2.190 502 D HA -0.051 4.591 4.640 0.003 0.000 0.200 502 D C 1.880 178.230 176.300 0.083 0.000 0.992 502 D CA 0.800 54.909 54.000 0.182 0.000 0.854 502 D CB -0.293 40.584 40.800 0.128 0.000 0.936 502 D HN 0.350 nan 8.370 nan 0.000 0.462 503 L N 0.648 121.840 121.223 -0.052 0.000 2.552 503 L HA 0.008 4.350 4.340 0.003 0.000 0.227 503 L C 1.664 178.472 176.870 -0.104 0.000 1.146 503 L CA 0.210 55.017 54.840 -0.055 0.000 0.858 503 L CB -0.206 41.791 42.059 -0.104 0.000 0.969 503 L HN -0.023 nan 8.230 nan 0.000 0.451 504 N N 0.751 119.363 118.700 -0.148 0.000 2.521 504 N HA -0.024 4.718 4.740 0.003 0.000 0.188 504 N C 0.278 175.831 175.510 0.070 0.000 1.146 504 N CA 0.120 53.177 53.050 0.012 0.000 0.893 504 N CB 0.184 38.622 38.487 -0.081 0.000 0.975 504 N HN 0.339 nan 8.380 nan 0.000 0.451 505 R N 0.710 121.060 120.500 -0.250 0.000 2.480 505 R HA -0.017 4.325 4.340 0.003 0.000 0.303 505 R C 1.193 177.470 176.300 -0.038 0.000 0.985 505 R CA 0.511 56.336 56.100 -0.459 0.000 1.051 505 R CB 0.294 30.325 30.300 -0.448 0.000 0.935 505 R HN 0.195 nan 8.270 nan 0.000 0.410 506 T N -0.803 113.818 114.554 0.113 0.000 3.004 506 T HA 0.279 4.631 4.350 0.003 0.000 0.266 506 T C 0.779 175.735 174.700 0.428 0.000 0.986 506 T CA -0.012 62.275 62.100 0.311 0.000 0.902 506 T CB 0.841 69.942 68.868 0.387 0.000 1.118 506 T HN 0.814 nan 8.240 nan 0.000 0.522 507 G N 1.319 110.301 108.800 0.302 0.000 2.721 507 G HA2 0.147 4.109 3.960 0.003 0.000 0.686 507 G HA3 0.147 4.109 3.960 0.003 0.000 0.686 507 G C -1.082 173.721 174.900 -0.161 0.000 1.236 507 G CA -0.711 44.359 45.100 -0.050 0.000 0.786 507 G HN 0.620 nan 8.290 nan 0.000 0.616 508 F N 2.011 121.474 119.950 -0.812 0.000 2.574 508 F HA 0.780 5.309 4.527 0.003 0.000 0.313 508 F C -1.028 174.570 175.800 -0.337 0.000 1.130 508 F CA -1.595 55.980 58.000 -0.708 0.000 0.936 508 F CB 1.356 39.395 39.000 -1.603 0.000 1.219 508 F HN 0.626 nan 8.300 nan 0.000 0.445 509 W N 8.519 129.589 121.300 -0.382 0.000 2.739 509 W HA 0.645 5.307 4.660 0.003 0.000 0.331 509 W C -1.290 175.077 176.519 -0.253 0.000 1.049 509 W CA -0.953 56.327 57.345 -0.109 0.000 1.234 509 W CB 2.324 31.701 29.460 -0.140 0.000 1.404 509 W HN 0.438 nan 8.180 nan 0.000 0.477 510 I N 3.384 124.080 120.570 0.210 0.000 2.534 510 I HA 0.318 4.490 4.170 0.003 0.000 0.288 510 I C -0.936 175.194 176.117 0.021 0.000 1.077 510 I CA -0.637 60.715 61.300 0.086 0.000 1.051 510 I CB 2.087 40.083 38.000 -0.006 0.000 1.234 510 I HN 0.252 nan 8.210 nan 0.000 0.425 511 K N 8.382 128.556 120.400 -0.376 0.000 2.307 511 K HA 0.612 4.934 4.320 0.003 0.000 0.263 511 K C -1.603 174.799 176.600 -0.331 0.000 0.973 511 K CA -0.562 55.318 56.287 -0.677 0.000 0.846 511 K CB 1.225 32.811 32.500 -1.523 0.000 1.100 511 K HN 0.594 nan 8.250 nan 0.000 0.438 512 I N 6.386 126.830 120.570 -0.211 0.000 2.406 512 I HA 0.299 4.471 4.170 0.003 0.000 0.290 512 I C -2.220 173.806 176.117 -0.152 0.000 0.999 512 I CA -2.792 58.433 61.300 -0.125 0.000 1.124 512 I CB 1.943 39.922 38.000 -0.035 0.000 1.289 512 I HN 0.476 nan 8.210 nan 0.000 0.441 513 P HA 0.105 nan 4.420 nan 0.000 0.264 513 P C 0.854 178.086 177.300 -0.113 0.000 1.193 513 P CA 0.570 63.585 63.100 -0.142 0.000 0.763 513 P CB 0.641 32.268 31.700 -0.122 0.000 0.810 514 G N 1.419 110.155 108.800 -0.105 0.000 2.179 514 G HA2 -0.212 3.750 3.960 0.003 0.000 0.260 514 G HA3 -0.212 3.750 3.960 0.003 0.000 0.260 514 G C 0.051 174.885 174.900 -0.110 0.000 0.977 514 G CA -0.082 44.960 45.100 -0.096 0.000 0.641 514 G HN 0.532 nan 8.290 nan 0.000 0.533 515 K N 0.957 121.289 120.400 -0.114 0.000 2.259 515 K HA 0.598 4.920 4.320 0.003 0.000 0.252 515 K C 0.518 177.074 176.600 -0.073 0.000 0.936 515 K CA 0.047 56.264 56.287 -0.117 0.000 0.810 515 K CB 1.953 34.381 32.500 -0.121 0.000 1.143 515 K HN 0.462 nan 8.250 nan 0.000 0.427 516 S N 0.233 115.904 115.700 -0.048 0.000 2.603 516 S HA 0.435 4.907 4.470 0.003 0.000 0.268 516 S C 0.715 175.326 174.600 0.018 0.000 1.317 516 S CA -0.654 57.538 58.200 -0.014 0.000 1.012 516 S CB 1.170 64.369 63.200 -0.002 0.000 0.926 516 S HN 0.651 nan 8.310 nan 0.000 0.539 517 G N -0.206 108.617 108.800 0.038 0.000 2.516 517 G HA2 0.653 4.615 3.960 0.003 0.000 0.276 517 G HA3 0.653 4.615 3.960 0.003 0.000 0.276 517 G C 0.292 175.242 174.900 0.083 0.000 1.390 517 G CA -0.441 44.708 45.100 0.083 0.000 1.050 517 G HN 1.541 nan 8.290 nan 0.000 0.519 518 G N -2.075 106.783 108.800 0.097 0.000 2.327 518 G HA2 0.383 4.345 3.960 0.003 0.000 0.291 518 G HA3 0.383 4.345 3.960 0.003 0.000 0.291 518 G C -1.646 173.275 174.900 0.035 0.000 1.290 518 G CA -0.842 44.293 45.100 0.060 0.000 0.857 518 G HN 0.698 nan 8.290 nan 0.000 0.520 519 I N 1.344 121.903 120.570 -0.018 0.000 2.406 519 I HA 0.397 4.569 4.170 0.003 0.000 0.290 519 I C -0.764 175.223 176.117 -0.217 0.000 0.999 519 I CA -0.947 60.295 61.300 -0.097 0.000 1.124 519 I CB 2.113 40.098 38.000 -0.024 0.000 1.289 519 I HN 0.373 nan 8.210 nan 0.000 0.441 520 N N 4.852 123.261 118.700 -0.485 0.000 2.442 520 N HA 0.269 5.011 4.740 0.003 0.000 0.274 520 N C -0.293 174.938 175.510 -0.465 0.000 1.002 520 N CA -0.420 52.307 53.050 -0.538 0.000 0.910 520 N CB 1.127 39.078 38.487 -0.894 0.000 1.244 520 N HN 0.523 nan 8.380 nan 0.000 0.492 521 N N 1.176 119.757 118.700 -0.199 0.000 2.449 521 N HA -0.054 4.688 4.740 0.003 0.000 0.191 521 N C -0.453 175.068 175.510 0.019 0.000 1.161 521 N CA -0.077 52.910 53.050 -0.104 0.000 0.863 521 N CB 0.259 38.731 38.487 -0.025 0.000 0.980 521 N HN 0.576 nan 8.380 nan 0.000 0.458 522 E N 1.050 121.298 120.200 0.081 0.000 2.652 522 E HA -0.128 4.224 4.350 0.003 0.000 0.255 522 E C -0.886 175.860 176.600 0.242 0.000 0.952 522 E CA 0.320 56.845 56.400 0.209 0.000 0.947 522 E CB 0.145 29.944 29.700 0.165 0.000 0.912 522 E HN 0.193 nan 8.360 nan 0.000 0.489 523 Y N 2.802 123.219 120.300 0.195 0.000 2.465 523 Y HA 0.366 4.918 4.550 0.003 0.000 0.331 523 Y C 0.688 176.726 175.900 0.230 0.000 1.102 523 Y CA 0.580 58.815 58.100 0.225 0.000 1.358 523 Y CB 0.894 39.442 38.460 0.146 0.000 1.213 523 Y HN 0.585 nan 8.280 nan 0.000 0.525 524 A N 2.206 125.191 122.820 0.275 0.000 2.599 524 A HA 0.846 5.168 4.320 0.003 0.000 0.290 524 A C -0.703 176.754 177.584 -0.212 0.000 1.101 524 A CA -0.182 51.910 52.037 0.093 0.000 0.674 524 A CB 1.090 20.072 19.000 -0.031 0.000 1.277 524 A HN 0.803 nan 8.150 nan 0.000 0.419 525 G N -1.387 107.194 108.800 -0.366 0.000 2.714 525 G HA2 0.504 4.466 3.960 0.003 0.000 0.292 525 G HA3 0.504 4.466 3.960 0.003 0.000 0.292 525 G C 0.021 174.494 174.900 -0.712 0.000 1.308 525 G CA -0.305 44.441 45.100 -0.590 0.000 0.964 525 G HN 0.704 nan 8.290 nan 0.000 0.484 526 Q N -0.839 118.638 119.800 -0.538 0.000 2.234 526 Q HA -0.167 4.175 4.340 0.003 0.000 0.206 526 Q C 2.740 178.625 176.000 -0.192 0.000 0.980 526 Q CA 1.766 57.455 55.803 -0.190 0.000 0.869 526 Q CB -0.289 28.438 28.738 -0.019 0.000 0.912 526 Q HN 0.565 nan 8.270 nan 0.000 0.436 527 V N -1.082 118.699 119.914 -0.223 0.000 2.546 527 V HA -0.238 3.884 4.120 0.003 0.000 0.254 527 V C 1.166 177.162 176.094 -0.163 0.000 1.076 527 V CA 2.000 64.170 62.300 -0.218 0.000 1.087 527 V CB -0.415 31.264 31.823 -0.240 0.000 0.674 527 V HN 0.181 nan 8.190 nan 0.000 0.470 528 D N 0.151 120.452 120.400 -0.165 0.000 2.347 528 D HA 0.065 4.707 4.640 0.003 0.000 0.213 528 D C 2.133 178.297 176.300 -0.227 0.000 0.985 528 D CA 0.927 54.840 54.000 -0.144 0.000 0.879 528 D CB 0.540 41.285 40.800 -0.092 0.000 0.919 528 D HN 0.496 nan 8.370 nan 0.000 0.526 529 V N 1.322 121.074 119.914 -0.269 0.000 2.307 529 V HA -0.227 3.895 4.120 0.003 0.000 0.245 529 V C 2.550 178.515 176.094 -0.214 0.000 1.045 529 V CA 1.343 63.453 62.300 -0.315 0.000 1.024 529 V CB -0.439 31.169 31.823 -0.359 0.000 0.651 529 V HN 0.191 nan 8.190 nan 0.000 0.449 530 M N 1.226 120.700 119.600 -0.210 0.000 2.082 530 M HA -0.139 4.343 4.480 0.003 0.000 0.258 530 M C -0.298 175.873 176.300 -0.215 0.000 1.071 530 M CA 2.577 57.746 55.300 -0.219 0.000 1.103 530 M CB -1.237 31.221 32.600 -0.237 0.000 1.307 530 M HN 0.233 nan 8.290 nan 0.000 0.409 531 P HA -0.091 nan 4.420 nan 0.000 0.220 531 P C 1.165 178.289 177.300 -0.293 0.000 1.148 531 P CA 1.668 64.601 63.100 -0.277 0.000 0.803 531 P CB -0.416 31.142 31.700 -0.236 0.000 0.782 532 T N 0.598 115.053 114.554 -0.165 0.000 2.737 532 T HA -0.076 4.276 4.350 0.003 0.000 0.265 532 T C 1.890 176.610 174.700 0.034 0.000 1.038 532 T CA 0.934 63.012 62.100 -0.037 0.000 1.144 532 T CB -0.555 68.267 68.868 -0.077 0.000 0.866 532 T HN -0.044 nan 8.240 nan 0.000 0.434 533 I N 1.284 121.831 120.570 -0.037 0.000 2.179 533 I HA -0.087 4.085 4.170 0.003 0.000 0.242 533 I C 2.391 178.468 176.117 -0.067 0.000 1.088 533 I CA 1.262 62.532 61.300 -0.051 0.000 1.357 533 I CB -1.339 36.568 38.000 -0.154 0.000 1.051 533 I HN 0.263 nan 8.210 nan 0.000 0.409 534 L N -0.402 120.756 121.223 -0.107 0.000 2.046 534 L HA -0.254 4.088 4.340 0.003 0.000 0.208 534 L C 2.627 179.580 176.870 0.139 0.000 1.077 534 L CA 1.525 56.335 54.840 -0.050 0.000 0.747 534 L CB -0.845 41.166 42.059 -0.080 0.000 0.896 534 L HN 0.334 nan 8.230 nan 0.000 0.432 535 H N -0.603 118.535 119.070 0.113 0.000 2.389 535 H HA -0.116 4.442 4.556 0.003 0.000 0.299 535 H C 2.408 177.849 175.328 0.188 0.000 1.081 535 H CA 0.746 56.931 56.048 0.229 0.000 1.345 535 H CB 0.093 30.006 29.762 0.252 0.000 1.393 535 H HN 0.240 nan 8.280 nan 0.000 0.520 536 L N 0.374 121.747 121.223 0.250 0.000 2.042 536 L HA -0.206 4.136 4.340 0.003 0.000 0.210 536 L C 2.752 179.649 176.870 0.046 0.000 1.076 536 L CA 0.926 55.853 54.840 0.145 0.000 0.749 536 L CB -0.376 41.757 42.059 0.124 0.000 0.893 536 L HN 0.328 nan 8.230 nan 0.000 0.432 537 A N -0.497 122.337 122.820 0.023 0.000 2.119 537 A HA 0.156 4.478 4.320 0.003 0.000 0.217 537 A C 1.729 179.278 177.584 -0.059 0.000 1.153 537 A CA 0.947 52.978 52.037 -0.010 0.000 0.692 537 A CB -0.557 18.423 19.000 -0.035 0.000 0.799 537 A HN 0.578 nan 8.150 nan 0.000 0.458 538 G N -1.184 107.547 108.800 -0.114 0.000 2.142 538 G HA2 -0.192 3.770 3.960 0.003 0.000 0.225 538 G HA3 -0.192 3.770 3.960 0.003 0.000 0.225 538 G C -0.067 174.779 174.900 -0.090 0.000 1.015 538 G CA 0.188 45.040 45.100 -0.414 0.000 0.716 538 G HN 0.452 nan 8.290 nan 0.000 0.508 539 I N 0.818 121.473 120.570 0.143 0.000 2.359 539 I HA 0.284 4.456 4.170 0.003 0.000 0.294 539 I C 0.105 176.440 176.117 0.363 0.000 0.987 539 I CA -0.836 60.595 61.300 0.218 0.000 1.225 539 I CB 1.398 39.501 38.000 0.170 0.000 1.366 539 I HN 0.104 nan 8.210 nan 0.000 0.466 540 D N 4.180 124.755 120.400 0.293 0.000 2.383 540 D HA 0.055 4.696 4.640 0.003 0.000 0.252 540 D C 0.871 177.299 176.300 0.213 0.000 1.166 540 D CA -0.013 54.131 54.000 0.240 0.000 0.879 540 D CB 1.081 41.961 40.800 0.135 0.000 1.164 540 D HN 0.650 nan 8.370 nan 0.000 0.462 541 T N 0.096 114.796 114.554 0.243 0.000 3.085 541 T HA 0.037 4.388 4.350 0.003 0.000 0.264 541 T C 1.456 176.178 174.700 0.036 0.000 1.019 541 T CA -0.237 62.005 62.100 0.236 0.000 0.910 541 T CB -0.160 68.873 68.868 0.275 0.000 1.059 541 T HN 0.521 nan 8.240 nan 0.000 0.542 542 K N 1.966 122.358 120.400 -0.012 0.000 2.160 542 K HA -0.144 4.177 4.320 0.003 0.000 0.206 542 K C 1.332 177.885 176.600 -0.078 0.000 1.047 542 K CA 1.845 58.110 56.287 -0.035 0.000 0.930 542 K CB -0.605 31.877 32.500 -0.029 0.000 0.720 542 K HN 0.404 nan 8.250 nan 0.000 0.450 543 N N -0.763 117.810 118.700 -0.212 0.000 2.280 543 N HA 0.049 4.791 4.740 0.003 0.000 0.192 543 N C -0.834 174.597 175.510 -0.132 0.000 1.109 543 N CA -0.325 52.622 53.050 -0.171 0.000 0.855 543 N CB 0.252 38.605 38.487 -0.223 0.000 0.974 543 N HN 0.084 nan 8.380 nan 0.000 0.482 544 Y N 1.171 121.537 120.300 0.110 0.000 2.313 544 Y HA 0.232 4.784 4.550 0.003 0.000 0.332 544 Y C 0.237 176.181 175.900 0.074 0.000 1.071 544 Y CA -1.151 57.004 58.100 0.090 0.000 1.169 544 Y CB 0.574 39.033 38.460 -0.002 0.000 1.192 544 Y HN -0.023 nan 8.280 nan 0.000 0.487 545 L N 5.876 127.295 121.223 0.327 0.000 2.433 545 L HA 0.320 4.662 4.340 0.003 0.000 0.284 545 L C -0.953 175.968 176.870 0.085 0.000 1.120 545 L CA 0.375 55.305 54.840 0.151 0.000 0.879 545 L CB -0.418 41.772 42.059 0.218 0.000 1.232 545 L HN 0.680 nan 8.230 nan 0.000 0.454 546 M N 3.881 123.427 119.600 -0.089 0.000 2.446 546 M HA 0.264 4.746 4.480 0.003 0.000 0.294 546 M C -0.454 175.696 176.300 -0.251 0.000 1.158 546 M CA -0.417 54.838 55.300 -0.076 0.000 0.899 546 M CB 2.333 34.909 32.600 -0.040 0.000 1.687 546 M HN 0.319 nan 8.290 nan 0.000 0.455 547 F N 0.087 120.045 119.950 0.014 0.000 2.619 547 F HA 0.261 4.790 4.527 0.003 0.000 0.293 547 F C 1.657 177.442 175.800 -0.024 0.000 1.119 547 F CA 0.087 58.111 58.000 0.039 0.000 1.445 547 F CB 0.256 39.348 39.000 0.152 0.000 1.119 547 F HN 0.638 nan 8.300 nan 0.000 0.573 548 G N -0.356 108.476 108.800 0.052 0.000 2.535 548 G HA2 0.510 4.472 3.960 0.003 0.000 0.303 548 G HA3 0.510 4.472 3.960 0.003 0.000 0.303 548 G C -0.695 174.179 174.900 -0.044 0.000 1.237 548 G CA -0.154 44.937 45.100 -0.016 0.000 0.986 548 G HN 0.063 nan 8.290 nan 0.000 0.494 549 T N -2.225 112.315 114.554 -0.023 0.000 2.903 549 T HA 0.420 4.772 4.350 0.003 0.000 0.299 549 T C -0.886 173.871 174.700 0.096 0.000 1.093 549 T CA -0.745 61.362 62.100 0.011 0.000 1.002 549 T CB 2.024 70.881 68.868 -0.019 0.000 1.127 549 T HN 0.436 nan 8.240 nan 0.000 0.488 550 D N 1.304 121.734 120.400 0.050 0.000 2.570 550 D HA -0.017 4.625 4.640 0.003 0.000 0.243 550 D C 1.287 177.595 176.300 0.013 0.000 1.171 550 D CA -0.086 53.940 54.000 0.042 0.000 0.879 550 D CB 0.206 41.130 40.800 0.207 0.000 1.143 550 D HN 0.579 nan 8.370 nan 0.000 0.511 551 L N 3.314 124.379 121.223 -0.263 0.000 2.129 551 L HA -0.218 4.124 4.340 0.003 0.000 0.212 551 L C 1.642 178.214 176.870 -0.497 0.000 1.087 551 L CA 0.928 55.386 54.840 -0.638 0.000 0.757 551 L CB -0.337 41.130 42.059 -0.987 0.000 0.896 551 L HN 0.458 nan 8.230 nan 0.000 0.434 552 F N -0.787 119.116 119.950 -0.077 0.000 2.776 552 F HA 0.066 4.595 4.527 0.003 0.000 0.300 552 F C 1.681 177.492 175.800 0.019 0.000 1.116 552 F CA -0.429 57.497 58.000 -0.124 0.000 1.375 552 F CB -0.370 38.338 39.000 -0.487 0.000 1.109 552 F HN -0.042 nan 8.300 nan 0.000 0.585 553 S N 0.226 116.047 115.700 0.203 0.000 2.580 553 S HA 0.158 4.630 4.470 0.003 0.000 0.274 553 S C 1.281 175.982 174.600 0.168 0.000 1.329 553 S CA -0.796 57.519 58.200 0.191 0.000 1.036 553 S CB 1.322 64.631 63.200 0.182 0.000 0.919 553 S HN -0.009 nan 8.310 nan 0.000 0.515 554 K N 2.629 123.112 120.400 0.139 0.000 2.209 554 K HA -0.025 4.297 4.320 0.003 0.000 0.204 554 K C 1.837 178.499 176.600 0.103 0.000 1.048 554 K CA 1.469 57.826 56.287 0.116 0.000 0.940 554 K CB -1.148 31.405 32.500 0.088 0.000 0.729 554 K HN 0.866 nan 8.250 nan 0.000 0.451 555 G N 0.769 109.624 108.800 0.091 0.000 2.985 555 G HA2 -0.133 3.829 3.960 0.003 0.000 0.209 555 G HA3 -0.133 3.829 3.960 0.003 0.000 0.209 555 G C 0.296 175.232 174.900 0.059 0.000 1.165 555 G CA -0.312 44.823 45.100 0.058 0.000 0.776 555 G HN 0.399 nan 8.290 nan 0.000 0.541 556 H N 0.964 120.047 119.070 0.023 0.000 3.173 556 H HA -0.084 4.474 4.556 0.003 0.000 0.311 556 H C -0.312 175.012 175.328 -0.006 0.000 0.972 556 H CA 0.331 56.382 56.048 0.004 0.000 1.384 556 H CB 0.366 30.130 29.762 0.004 0.000 1.349 556 H HN 0.104 nan 8.280 nan 0.000 0.582 557 N N 4.380 122.691 118.700 -0.649 0.000 2.402 557 N HA -0.041 4.701 4.740 0.003 0.000 0.252 557 N C -0.006 175.150 175.510 -0.591 0.000 1.118 557 N CA 0.004 52.763 53.050 -0.486 0.000 0.945 557 N CB 0.400 38.698 38.487 -0.316 0.000 1.147 557 N HN 0.621 nan 8.380 nan 0.000 0.495 558 Q N 3.139 122.775 119.800 -0.273 0.000 3.170 558 Q HA 0.237 4.579 4.340 0.003 0.000 0.346 558 Q C -1.198 174.740 176.000 -0.103 0.000 1.333 558 Q CA -0.250 55.505 55.803 -0.080 0.000 0.958 558 Q CB 0.047 28.828 28.738 0.072 0.000 1.600 558 Q HN 0.325 nan 8.270 nan 0.000 0.482 559 V N 1.014 120.835 119.914 -0.156 0.000 2.577 559 V HA 0.371 4.492 4.120 0.003 0.000 0.303 559 V C -0.580 175.413 176.094 -0.169 0.000 1.042 559 V CA -0.844 61.353 62.300 -0.170 0.000 0.872 559 V CB 2.150 33.836 31.823 -0.229 0.000 0.998 559 V HN 0.026 nan 8.190 nan 0.000 0.423 560 V N 6.156 125.943 119.914 -0.213 0.000 2.305 560 V HA 0.358 4.480 4.120 0.003 0.000 0.275 560 V C -2.539 173.235 176.094 -0.533 0.000 1.020 560 V CA -1.937 60.183 62.300 -0.299 0.000 0.811 560 V CB 1.483 33.116 31.823 -0.316 0.000 1.031 560 V HN 0.699 nan 8.190 nan 0.000 0.439 561 P HA 0.242 nan 4.420 nan 0.000 0.268 561 P C -0.797 176.324 177.300 -0.299 0.000 1.204 561 P CA 0.159 63.061 63.100 -0.329 0.000 0.768 561 P CB 0.306 31.833 31.700 -0.289 0.000 0.842 562 F N 1.603 121.567 119.950 0.023 0.000 2.470 562 F HA 0.443 4.972 4.527 0.003 0.000 0.329 562 F C 1.764 177.560 175.800 -0.006 0.000 1.072 562 F CA -1.045 56.964 58.000 0.014 0.000 0.989 562 F CB 0.846 39.853 39.000 0.012 0.000 1.193 562 F HN 0.157 nan 8.300 nan 0.000 0.481 563 R N 1.879 122.525 120.500 0.243 0.000 2.159 563 R HA -0.164 4.178 4.340 0.003 0.000 0.237 563 R C 1.333 177.684 176.300 0.085 0.000 1.131 563 R CA 1.776 57.949 56.100 0.120 0.000 0.982 563 R CB -0.680 29.714 30.300 0.157 0.000 0.868 563 R HN 0.681 nan 8.270 nan 0.000 0.453 564 N N -0.930 117.854 118.700 0.139 0.000 2.383 564 N HA 0.091 4.833 4.740 0.003 0.000 0.192 564 N C 0.930 176.502 175.510 0.103 0.000 1.141 564 N CA 0.841 53.956 53.050 0.107 0.000 0.851 564 N CB 0.167 38.721 38.487 0.112 0.000 0.976 564 N HN 0.304 nan 8.380 nan 0.000 0.465 565 G N -0.502 108.366 108.800 0.114 0.000 2.225 565 G HA2 -0.283 3.679 3.960 0.003 0.000 0.254 565 G HA3 -0.283 3.679 3.960 0.003 0.000 0.254 565 G C -0.322 174.749 174.900 0.286 0.000 0.988 565 G CA 0.267 45.457 45.100 0.149 0.000 0.625 565 G HN 0.479 nan 8.290 nan 0.000 0.527 566 D N 0.380 120.938 120.400 0.264 0.000 2.362 566 D HA 0.567 5.209 4.640 0.003 0.000 0.238 566 D C 0.555 177.068 176.300 0.355 0.000 1.212 566 D CA 1.220 55.404 54.000 0.306 0.000 0.902 566 D CB 0.331 41.347 40.800 0.359 0.000 1.180 566 D HN 0.779 nan 8.370 nan 0.000 0.445 567 F N -1.568 118.421 119.950 0.065 0.000 2.741 567 F HA 0.604 5.134 4.527 0.003 0.000 0.311 567 F C -1.747 173.878 175.800 -0.291 0.000 1.149 567 F CA -1.231 56.490 58.000 -0.465 0.000 0.930 567 F CB 1.047 39.848 39.000 -0.331 0.000 1.312 567 F HN 0.236 nan 8.300 nan 0.000 0.450 568 I N 1.481 121.829 120.570 -0.371 0.000 2.828 568 I HA 0.760 4.932 4.170 0.003 0.000 0.302 568 I C -0.771 175.189 176.117 -0.263 0.000 1.101 568 I CA -0.378 60.743 61.300 -0.298 0.000 1.031 568 I CB 2.507 40.339 38.000 -0.280 0.000 1.231 568 I HN 1.088 nan 8.210 nan 0.000 0.427 569 T N 1.379 115.659 114.554 -0.457 0.000 2.773 569 T HA 0.348 4.700 4.350 0.003 0.000 0.278 569 T C 0.822 175.013 174.700 -0.848 0.000 1.011 569 T CA -0.585 61.204 62.100 -0.519 0.000 1.014 569 T CB 1.505 70.016 68.868 -0.594 0.000 1.293 569 T HN 0.695 nan 8.240 nan 0.000 0.554 570 K N 0.010 119.972 120.400 -0.731 0.000 2.074 570 K HA -0.187 4.134 4.320 0.003 0.000 0.209 570 K C 1.092 177.364 176.600 -0.546 0.000 1.048 570 K CA 2.331 58.143 56.287 -0.792 0.000 0.926 570 K CB -0.227 32.131 32.500 -0.237 0.000 0.713 570 K HN 0.577 nan 8.250 nan 0.000 0.444 571 D N -1.555 118.640 120.400 -0.341 0.000 2.379 571 D HA 0.032 4.674 4.640 0.003 0.000 0.218 571 D C 0.043 176.363 176.300 0.033 0.000 1.006 571 D CA 0.521 54.477 54.000 -0.074 0.000 0.893 571 D CB 0.416 41.277 40.800 0.102 0.000 1.019 571 D HN 0.288 nan 8.370 nan 0.000 0.503 572 Y N -0.177 120.074 120.300 -0.081 0.000 2.638 572 Y HA 0.530 5.082 4.550 0.003 0.000 0.335 572 Y C -1.307 174.566 175.900 -0.044 0.000 1.155 572 Y CA -1.610 56.476 58.100 -0.023 0.000 1.046 572 Y CB 0.971 39.431 38.460 -0.001 0.000 1.303 572 Y HN -0.330 nan 8.280 nan 0.000 0.460 573 K N 0.883 121.416 120.400 0.223 0.000 2.375 573 K HA 0.591 4.912 4.320 0.003 0.000 0.249 573 K C -2.299 174.427 176.600 0.211 0.000 0.942 573 K CA -0.993 55.354 56.287 0.100 0.000 0.806 573 K CB 2.740 35.316 32.500 0.126 0.000 1.227 573 K HN 0.763 nan 8.250 nan 0.000 0.430 574 Y N 1.802 121.964 120.300 -0.230 0.000 2.345 574 Y HA 0.446 4.998 4.550 0.003 0.000 0.331 574 Y C -1.638 174.258 175.900 -0.006 0.000 0.959 574 Y CA -0.889 57.099 58.100 -0.187 0.000 1.204 574 Y CB 1.285 39.388 38.460 -0.595 0.000 1.135 574 Y HN 0.422 nan 8.280 nan 0.000 0.477 575 V N 5.827 125.649 119.914 -0.154 0.000 2.525 575 V HA 0.224 4.346 4.120 0.003 0.000 0.299 575 V C -0.083 175.929 176.094 -0.137 0.000 1.034 575 V CA -1.393 60.865 62.300 -0.070 0.000 0.863 575 V CB 1.539 33.420 31.823 0.097 0.000 0.999 575 V HN 0.812 nan 8.190 nan 0.000 0.423 576 N N 3.612 122.208 118.700 -0.174 0.000 2.698 576 N HA -0.213 4.529 4.740 0.003 0.000 0.258 576 N C 1.118 176.517 175.510 -0.185 0.000 0.978 576 N CA 1.898 54.865 53.050 -0.138 0.000 0.777 576 N CB -0.890 37.571 38.487 -0.044 0.000 0.907 576 N HN 1.766 nan 8.380 nan 0.000 0.543 577 G N -1.143 107.400 108.800 -0.428 0.000 2.143 577 G HA2 -0.331 3.631 3.960 0.003 0.000 0.248 577 G HA3 -0.331 3.631 3.960 0.003 0.000 0.248 577 G C -0.076 174.790 174.900 -0.057 0.000 0.991 577 G CA 0.882 45.852 45.100 -0.216 0.000 0.689 577 G HN 0.674 nan 8.290 nan 0.000 0.522 578 K N -0.666 119.634 120.400 -0.167 0.000 2.385 578 K HA 0.739 5.061 4.320 0.003 0.000 0.248 578 K C -0.181 176.337 176.600 -0.137 0.000 0.955 578 K CA -1.029 55.168 56.287 -0.150 0.000 0.816 578 K CB 2.080 34.418 32.500 -0.270 0.000 1.250 578 K HN 0.145 nan 8.250 nan 0.000 0.434 579 I N 2.186 122.582 120.570 -0.290 0.000 2.412 579 I HA 0.352 4.524 4.170 0.003 0.000 0.296 579 I C -1.021 174.831 176.117 -0.440 0.000 0.987 579 I CA -0.816 60.351 61.300 -0.221 0.000 1.180 579 I CB 0.699 38.476 38.000 -0.371 0.000 1.340 579 I HN 0.438 nan 8.210 nan 0.000 0.455 580 Y N 2.981 123.302 120.300 0.036 0.000 2.462 580 Y HA 0.337 4.889 4.550 0.003 0.000 0.346 580 Y C 0.400 176.351 175.900 0.085 0.000 0.976 580 Y CA -0.871 57.253 58.100 0.040 0.000 1.044 580 Y CB 2.093 40.579 38.460 0.044 0.000 1.230 580 Y HN 0.484 nan 8.280 nan 0.000 0.455 581 S N 1.690 117.519 115.700 0.214 0.000 2.528 581 S HA 0.089 4.561 4.470 0.003 0.000 0.277 581 S C 0.774 175.479 174.600 0.175 0.000 1.297 581 S CA -0.558 57.747 58.200 0.174 0.000 1.052 581 S CB 0.333 63.600 63.200 0.111 0.000 0.917 581 S HN 0.747 nan 8.310 nan 0.000 0.492 582 N N 4.393 123.182 118.700 0.148 0.000 2.223 582 N HA -0.064 4.678 4.740 0.003 0.000 0.185 582 N C 1.479 177.070 175.510 0.135 0.000 1.016 582 N CA 0.947 54.083 53.050 0.142 0.000 0.863 582 N CB -0.281 38.280 38.487 0.123 0.000 0.983 582 N HN 0.663 nan 8.380 nan 0.000 0.429 583 K N 0.489 120.958 120.400 0.115 0.000 2.052 583 K HA -0.193 4.129 4.320 0.003 0.000 0.215 583 K C 0.546 177.201 176.600 0.091 0.000 1.053 583 K CA 2.115 58.461 56.287 0.098 0.000 0.934 583 K CB -0.014 32.535 32.500 0.082 0.000 0.717 583 K HN 0.439 nan 8.250 nan 0.000 0.450 584 N N -2.381 116.375 118.700 0.093 0.000 2.036 584 N HA 0.037 4.778 4.740 0.003 0.000 0.228 584 N C -0.670 174.891 175.510 0.085 0.000 1.368 584 N CA -0.160 52.938 53.050 0.080 0.000 0.846 584 N CB 0.188 38.717 38.487 0.069 0.000 1.145 584 N HN -0.033 nan 8.380 nan 0.000 0.502 585 N N 0.770 119.535 118.700 0.107 0.000 2.693 585 N HA -0.161 4.581 4.740 0.003 0.000 0.249 585 N C -1.064 174.574 175.510 0.214 0.000 1.119 585 N CA 0.979 54.097 53.050 0.113 0.000 0.717 585 N CB -0.720 37.763 38.487 -0.006 0.000 1.071 585 N HN 0.534 nan 8.380 nan 0.000 0.555 586 E N 0.386 120.704 120.200 0.197 0.000 2.331 586 E HA 0.183 4.535 4.350 0.003 0.000 0.272 586 E C 0.685 177.397 176.600 0.187 0.000 1.036 586 E CA -0.825 55.683 56.400 0.181 0.000 0.864 586 E CB 1.100 30.855 29.700 0.090 0.000 1.035 586 E HN 0.195 nan 8.360 nan 0.000 0.408 587 L N 3.013 124.296 121.223 0.100 0.000 2.559 587 L HA 0.007 4.349 4.340 0.003 0.000 0.282 587 L C -0.173 176.613 176.870 -0.140 0.000 1.232 587 L CA 0.789 55.526 54.840 -0.172 0.000 0.885 587 L CB 0.148 42.099 42.059 -0.180 0.000 1.131 587 L HN 0.424 nan 8.230 nan 0.000 0.498 588 I N 3.831 124.267 120.570 -0.223 0.000 2.377 588 I HA 0.237 4.409 4.170 0.003 0.000 0.293 588 I C 0.969 176.954 176.117 -0.219 0.000 0.987 588 I CA -0.054 61.134 61.300 -0.186 0.000 1.185 588 I CB 1.670 39.549 38.000 -0.202 0.000 1.341 588 I HN 0.829 nan 8.210 nan 0.000 0.455 589 T N -0.921 113.533 114.554 -0.168 0.000 3.000 589 T HA 0.072 4.424 4.350 0.003 0.000 0.248 589 T C 0.783 175.387 174.700 -0.160 0.000 1.034 589 T CA 0.127 62.133 62.100 -0.158 0.000 1.060 589 T CB 0.047 68.848 68.868 -0.111 0.000 0.983 589 T HN 0.444 nan 8.240 nan 0.000 0.482 590 T N 3.547 118.011 114.554 -0.149 0.000 2.794 590 T HA 0.299 4.651 4.350 0.003 0.000 0.304 590 T C -0.150 174.435 174.700 -0.192 0.000 0.973 590 T CA -0.357 61.660 62.100 -0.139 0.000 0.972 590 T CB 0.781 69.591 68.868 -0.095 0.000 0.952 590 T HN 0.361 nan 8.240 nan 0.000 0.509 591 Q N 3.705 123.367 119.800 -0.230 0.000 2.618 591 Q HA -0.036 4.306 4.340 0.003 0.000 0.344 591 Q C -1.926 173.951 176.000 -0.206 0.000 1.073 591 Q CA -0.690 54.934 55.803 -0.298 0.000 1.105 591 Q CB 0.101 28.705 28.738 -0.223 0.000 1.028 591 Q HN 0.394 nan 8.270 nan 0.000 0.397 592 P HA -0.100 nan 4.420 nan 0.000 0.267 592 P C -0.058 177.231 177.300 -0.018 0.000 1.201 592 P CA 0.220 63.234 63.100 -0.144 0.000 0.775 592 P CB 0.614 32.150 31.700 -0.274 0.000 0.854 593 A N 2.806 125.636 122.820 0.017 0.000 1.917 593 A HA -0.222 4.100 4.320 0.003 0.000 0.219 593 A C 1.437 179.059 177.584 0.062 0.000 1.182 593 A CA 2.285 54.342 52.037 0.034 0.000 0.633 593 A CB -1.130 17.888 19.000 0.029 0.000 0.819 593 A HN 0.696 nan 8.150 nan 0.000 0.448 594 D N -2.074 118.388 120.400 0.104 0.000 2.342 594 D HA 0.049 4.691 4.640 0.003 0.000 0.221 594 D C 1.095 177.480 176.300 0.141 0.000 1.101 594 D CA -0.252 53.809 54.000 0.102 0.000 0.837 594 D CB -0.638 40.225 40.800 0.105 0.000 0.938 594 D HN 0.399 nan 8.370 nan 0.000 0.508 595 F N 1.978 121.940 119.950 0.019 0.000 2.113 595 F HA -0.102 4.427 4.527 0.003 0.000 0.297 595 F C 1.944 177.737 175.800 -0.011 0.000 1.103 595 F CA 1.318 59.333 58.000 0.024 0.000 1.248 595 F CB 0.219 39.116 39.000 -0.172 0.000 0.999 595 F HN -0.190 nan 8.300 nan 0.000 0.475 596 E N 0.805 120.932 120.200 -0.122 0.000 2.106 596 E HA -0.233 4.119 4.350 0.003 0.000 0.192 596 E C 2.162 178.608 176.600 -0.256 0.000 0.984 596 E CA 1.164 57.421 56.400 -0.238 0.000 0.806 596 E CB -0.521 29.150 29.700 -0.048 0.000 0.750 596 E HN 0.510 nan 8.360 nan 0.000 0.458 597 K N 0.858 121.159 120.400 -0.165 0.000 2.026 597 K HA -0.148 4.174 4.320 0.003 0.000 0.208 597 K C 1.767 178.222 176.600 -0.242 0.000 1.048 597 K CA 1.389 57.582 56.287 -0.156 0.000 0.929 597 K CB 0.052 32.495 32.500 -0.093 0.000 0.713 597 K HN -0.045 nan 8.250 nan 0.000 0.439 598 N N 1.252 119.784 118.700 -0.279 0.000 2.106 598 N HA -0.173 4.569 4.740 0.003 0.000 0.188 598 N C 1.639 176.666 175.510 -0.804 0.000 1.029 598 N CA 1.190 53.974 53.050 -0.443 0.000 0.848 598 N CB -0.241 38.093 38.487 -0.255 0.000 1.007 598 N HN 0.286 nan 8.380 nan 0.000 0.423 599 K N 1.450 121.353 120.400 -0.828 0.000 2.063 599 K HA -0.148 4.174 4.320 0.003 0.000 0.208 599 K C 1.970 178.283 176.600 -0.479 0.000 1.048 599 K CA 1.329 57.153 56.287 -0.770 0.000 0.928 599 K CB 0.027 32.025 32.500 -0.835 0.000 0.713 599 K HN 0.050 nan 8.250 nan 0.000 0.442 600 K N 0.685 120.865 120.400 -0.367 0.000 2.025 600 K HA -0.216 4.106 4.320 0.003 0.000 0.207 600 K C 2.314 178.805 176.600 -0.182 0.000 1.049 600 K CA 1.545 57.701 56.287 -0.219 0.000 0.933 600 K CB -0.103 32.305 32.500 -0.153 0.000 0.714 600 K HN 0.236 nan 8.250 nan 0.000 0.438 601 Q N 0.670 120.343 119.800 -0.211 0.000 2.045 601 Q HA -0.181 4.160 4.340 0.003 0.000 0.206 601 Q C 2.012 177.906 176.000 -0.177 0.000 0.991 601 Q CA 2.169 57.891 55.803 -0.135 0.000 0.851 601 Q CB -0.119 28.507 28.738 -0.186 0.000 0.911 601 Q HN 0.235 nan 8.270 nan 0.000 0.418 602 V N 1.336 121.022 119.914 -0.379 0.000 2.252 602 V HA -0.296 3.826 4.120 0.003 0.000 0.249 602 V C 2.146 178.084 176.094 -0.260 0.000 1.056 602 V CA 2.430 64.502 62.300 -0.380 0.000 1.022 602 V CB -0.644 30.836 31.823 -0.571 0.000 0.641 602 V HN 0.436 nan 8.190 nan 0.000 0.445 603 E N -0.280 119.793 120.200 -0.211 0.000 2.077 603 E HA -0.222 4.129 4.350 0.003 0.000 0.193 603 E C 2.323 178.819 176.600 -0.173 0.000 0.989 603 E CA 1.204 57.511 56.400 -0.156 0.000 0.800 603 E CB -0.178 29.454 29.700 -0.113 0.000 0.746 603 E HN 0.543 nan 8.360 nan 0.000 0.452 604 K N 0.582 120.891 120.400 -0.152 0.000 2.103 604 K HA -0.126 4.196 4.320 0.003 0.000 0.204 604 K C 1.661 178.116 176.600 -0.242 0.000 1.052 604 K CA 1.151 57.310 56.287 -0.214 0.000 0.945 604 K CB 0.027 32.424 32.500 -0.173 0.000 0.722 604 K HN 0.040 nan 8.250 nan 0.000 0.443 605 D N 1.216 121.574 120.400 -0.070 0.000 2.104 605 D HA -0.157 4.485 4.640 0.003 0.000 0.194 605 D C 1.889 177.910 176.300 -0.466 0.000 0.994 605 D CA 1.079 55.038 54.000 -0.069 0.000 0.830 605 D CB -0.209 40.583 40.800 -0.012 0.000 0.959 605 D HN 0.088 nan 8.370 nan 0.000 0.452 606 L N 0.387 121.326 121.223 -0.475 0.000 2.046 606 L HA -0.141 4.201 4.340 0.003 0.000 0.208 606 L C 2.465 179.150 176.870 -0.308 0.000 1.077 606 L CA 1.159 55.704 54.840 -0.492 0.000 0.747 606 L CB -0.366 41.456 42.059 -0.394 0.000 0.896 606 L HN 0.054 nan 8.230 nan 0.000 0.432 607 E N -0.022 120.030 120.200 -0.246 0.000 2.047 607 E HA -0.228 4.124 4.350 0.003 0.000 0.191 607 E C 2.404 178.903 176.600 -0.169 0.000 0.987 607 E CA 1.119 57.410 56.400 -0.181 0.000 0.799 607 E CB 0.100 29.700 29.700 -0.168 0.000 0.752 607 E HN 0.289 nan 8.360 nan 0.000 0.449 608 M N 0.332 119.806 119.600 -0.209 0.000 2.117 608 M HA -0.128 4.354 4.480 0.003 0.000 0.262 608 M C 2.611 178.925 176.300 0.023 0.000 1.065 608 M CA 1.170 56.420 55.300 -0.082 0.000 1.114 608 M CB -0.954 31.622 32.600 -0.040 0.000 1.361 608 M HN 0.141 nan 8.290 nan 0.000 0.408 609 S N 0.651 116.196 115.700 -0.259 0.000 2.348 609 S HA -0.169 4.303 4.470 0.003 0.000 0.221 609 S C 1.430 176.029 174.600 -0.002 0.000 1.033 609 S CA 1.665 59.734 58.200 -0.217 0.000 1.010 609 S CB -0.207 62.717 63.200 -0.461 0.000 0.891 609 S HN 0.368 nan 8.310 nan 0.000 0.442 610 D N 1.684 122.054 120.400 -0.049 0.000 2.133 610 D HA -0.111 4.531 4.640 0.003 0.000 0.195 610 D C 1.865 178.171 176.300 0.009 0.000 0.997 610 D CA 1.083 55.078 54.000 -0.008 0.000 0.840 610 D CB -0.841 39.935 40.800 -0.040 0.000 0.947 610 D HN 0.415 nan 8.370 nan 0.000 0.452 611 N N 0.428 119.122 118.700 -0.010 0.000 2.094 611 N HA -0.131 4.611 4.740 0.003 0.000 0.191 611 N C 2.081 177.598 175.510 0.012 0.000 1.023 611 N CA 0.650 53.698 53.050 -0.003 0.000 0.857 611 N CB -0.636 37.838 38.487 -0.022 0.000 1.013 611 N HN 0.134 nan 8.380 nan 0.000 0.426 612 V N 1.097 121.025 119.914 0.023 0.000 2.287 612 V HA -0.206 3.916 4.120 0.003 0.000 0.248 612 V C 2.304 178.422 176.094 0.040 0.000 1.053 612 V CA 1.360 63.648 62.300 -0.019 0.000 1.027 612 V CB -0.546 31.261 31.823 -0.027 0.000 0.646 612 V HN 0.129 nan 8.190 nan 0.000 0.447 613 L N 0.137 121.432 121.223 0.120 0.000 2.044 613 L HA -0.085 4.257 4.340 0.003 0.000 0.205 613 L C 2.106 179.024 176.870 0.080 0.000 1.075 613 L CA 2.024 56.956 54.840 0.154 0.000 0.747 613 L CB -1.103 41.063 42.059 0.177 0.000 0.903 613 L HN 0.361 nan 8.230 nan 0.000 0.435 614 N N -1.073 117.659 118.700 0.053 0.000 2.216 614 N HA -0.088 4.654 4.740 0.003 0.000 0.183 614 N C 1.667 177.203 175.510 0.043 0.000 1.017 614 N CA 0.891 53.964 53.050 0.038 0.000 0.861 614 N CB -0.230 38.271 38.487 0.023 0.000 0.986 614 N HN 0.369 nan 8.380 nan 0.000 0.428 615 G N 0.046 108.875 108.800 0.048 0.000 2.985 615 G HA2 -0.109 3.853 3.960 0.003 0.000 0.209 615 G HA3 -0.109 3.853 3.960 0.003 0.000 0.209 615 G C -0.041 174.912 174.900 0.089 0.000 1.165 615 G CA -0.113 45.037 45.100 0.084 0.000 0.776 615 G HN 0.228 nan 8.290 nan 0.000 0.541 616 D N -0.443 119.971 120.400 0.024 0.000 2.740 616 D HA -0.181 4.461 4.640 0.003 0.000 0.231 616 D C 1.437 177.677 176.300 -0.098 0.000 1.194 616 D CA 0.244 54.218 54.000 -0.043 0.000 0.673 616 D CB -1.221 39.545 40.800 -0.057 0.000 0.995 616 D HN 0.340 nan 8.370 nan 0.000 0.411 617 L N -0.365 120.811 121.223 -0.078 0.000 2.291 617 L HA -0.075 4.267 4.340 0.003 0.000 0.214 617 L C 2.107 178.912 176.870 -0.107 0.000 1.120 617 L CA 0.409 55.230 54.840 -0.032 0.000 0.799 617 L CB -0.336 41.681 42.059 -0.070 0.000 0.925 617 L HN 0.168 nan 8.230 nan 0.000 0.446 618 F N 0.487 120.412 119.950 -0.041 0.000 2.333 618 F HA -0.151 4.377 4.527 0.003 0.000 0.300 618 F C 2.522 178.272 175.800 -0.083 0.000 1.083 618 F CA 0.892 58.892 58.000 0.001 0.000 1.395 618 F CB -0.601 38.384 39.000 -0.025 0.000 1.056 618 F HN -0.030 nan 8.300 nan 0.000 0.529 619 R N -0.709 119.687 120.500 -0.173 0.000 2.154 619 R HA -0.203 4.139 4.340 0.003 0.000 0.248 619 R C 1.231 177.284 176.300 -0.411 0.000 1.155 619 R CA 1.532 57.377 56.100 -0.426 0.000 0.979 619 R CB -0.568 29.218 30.300 -0.856 0.000 0.869 619 R HN 0.251 nan 8.270 nan 0.000 0.452 620 F N -1.936 118.108 119.950 0.157 0.000 2.693 620 F HA 0.125 4.654 4.527 0.002 0.000 0.303 620 F C 0.189 176.128 175.800 0.233 0.000 1.097 620 F CA -0.639 57.447 58.000 0.144 0.000 1.330 620 F CB -0.031 39.015 39.000 0.077 0.000 1.067 620 F HN -0.093 nan 8.300 nan 0.000 0.565 621 Y N 2.792 123.217 120.300 0.209 0.000 2.434 621 Y HA 0.373 4.925 4.550 0.004 0.000 0.341 621 Y C 0.070 176.079 175.900 0.183 0.000 0.965 621 Y CA -2.034 56.191 58.100 0.209 0.000 1.205 621 Y CB 0.247 38.873 38.460 0.277 0.000 1.121 621 Y HN -0.058 nan 8.280 nan 0.000 0.507 622 K N 5.194 125.744 120.400 0.250 0.000 2.150 622 K HA 0.095 4.417 4.320 0.003 0.000 0.261 622 K C -0.254 176.246 176.600 -0.168 0.000 1.127 622 K CA -0.335 55.979 56.287 0.045 0.000 0.989 622 K CB 0.030 32.590 32.500 0.100 0.000 1.475 622 K HN 0.444 nan 8.250 nan 0.000 0.391 623 N N 3.202 121.621 118.700 -0.468 0.000 2.419 623 N HA 0.130 4.872 4.740 0.003 0.000 0.264 623 N C -1.963 173.434 175.510 -0.187 0.000 1.031 623 N CA -2.254 50.414 53.050 -0.638 0.000 0.951 623 N CB 1.407 39.374 38.487 -0.867 0.000 1.101 623 N HN 0.127 nan 8.380 nan 0.000 0.488 624 P HA -0.007 nan 4.420 nan 0.000 0.222 624 P C -0.196 177.088 177.300 -0.028 0.000 1.147 624 P CA 1.081 64.156 63.100 -0.043 0.000 0.790 624 P CB 0.392 32.077 31.700 -0.025 0.000 0.780 625 D N -2.036 118.340 120.400 -0.039 0.000 2.388 625 D HA 0.174 4.816 4.640 0.003 0.000 0.221 625 D C -0.477 175.970 176.300 0.246 0.000 1.133 625 D CA 0.090 54.109 54.000 0.033 0.000 0.831 625 D CB 0.056 40.779 40.800 -0.130 0.000 0.962 625 D HN 0.143 nan 8.370 nan 0.000 0.502 626 F N 1.082 121.035 119.950 0.005 0.000 2.607 626 F HA 0.269 4.799 4.527 0.004 0.000 0.322 626 F C -0.782 175.003 175.800 -0.025 0.000 1.176 626 F CA -0.933 57.082 58.000 0.026 0.000 0.977 626 F CB 1.377 40.397 39.000 0.033 0.000 1.242 626 F HN -0.461 nan 8.300 nan 0.000 0.465 627 K N 5.028 125.118 120.400 -0.517 0.000 2.258 627 K HA 0.217 4.539 4.320 0.003 0.000 0.284 627 K C -0.344 176.015 176.600 -0.402 0.000 1.051 627 K CA -0.836 55.246 56.287 -0.342 0.000 0.923 627 K CB 1.331 33.663 32.500 -0.279 0.000 1.046 627 K HN 0.536 nan 8.250 nan 0.000 0.474 628 K N 2.581 122.952 120.400 -0.048 0.000 2.511 628 K HA -0.025 4.297 4.320 0.003 0.000 0.280 628 K C -0.375 176.256 176.600 0.052 0.000 1.008 628 K CA -0.197 56.152 56.287 0.105 0.000 1.050 628 K CB 0.447 33.008 32.500 0.101 0.000 0.889 628 K HN 0.270 nan 8.250 nan 0.000 0.484 629 V N 4.622 124.633 119.914 0.162 0.000 2.637 629 V HA -0.036 4.086 4.120 0.003 0.000 0.296 629 V C 0.486 176.653 176.094 0.121 0.000 1.046 629 V CA -0.345 62.045 62.300 0.151 0.000 1.066 629 V CB 0.956 32.912 31.823 0.222 0.000 0.968 629 V HN 0.762 nan 8.190 nan 0.000 0.483 630 N N 6.586 125.360 118.700 0.123 0.000 2.527 630 N HA 0.317 5.059 4.740 0.003 0.000 0.236 630 N C -1.893 173.694 175.510 0.129 0.000 0.999 630 N CA -2.101 50.997 53.050 0.080 0.000 0.935 630 N CB 1.924 40.433 38.487 0.036 0.000 1.132 630 N HN 0.252 nan 8.380 nan 0.000 0.511 631 P HA -0.073 nan 4.420 nan 0.000 0.221 631 P C 1.167 178.512 177.300 0.076 0.000 1.150 631 P CA 0.892 63.984 63.100 -0.013 0.000 0.800 631 P CB 0.218 31.620 31.700 -0.495 0.000 0.787 632 S N -0.418 115.292 115.700 0.016 0.000 2.507 632 S HA -0.061 4.411 4.470 0.003 0.000 0.235 632 S C 1.599 176.173 174.600 -0.043 0.000 0.988 632 S CA 0.676 58.873 58.200 -0.006 0.000 0.944 632 S CB -0.864 62.331 63.200 -0.009 0.000 0.762 632 S HN 0.158 nan 8.310 nan 0.000 0.526 633 K N 0.041 120.396 120.400 -0.076 0.000 2.525 633 K HA 0.096 4.418 4.320 0.003 0.000 0.192 633 K C -0.710 175.590 176.600 -0.500 0.000 1.029 633 K CA 0.364 56.483 56.287 -0.279 0.000 1.029 633 K CB -0.043 32.239 32.500 -0.362 0.000 0.814 633 K HN 0.522 nan 8.250 nan 0.000 0.503 634 Y N 0.931 121.166 120.300 -0.108 0.000 2.352 634 Y HA 0.333 4.885 4.550 0.003 0.000 0.339 634 Y C -0.110 175.576 175.900 -0.357 0.000 0.992 634 Y CA -0.803 57.182 58.100 -0.191 0.000 1.100 634 Y CB 1.633 40.004 38.460 -0.149 0.000 1.192 634 Y HN -0.252 nan 8.280 nan 0.000 0.458 635 K N 2.364 122.578 120.400 -0.309 0.000 2.525 635 K HA 0.485 4.807 4.320 0.003 0.000 0.254 635 K C -2.278 174.146 176.600 -0.293 0.000 0.934 635 K CA -0.811 55.272 56.287 -0.341 0.000 0.802 635 K CB 1.238 33.662 32.500 -0.127 0.000 1.295 635 K HN 0.549 nan 8.250 nan 0.000 0.433 636 Y N 2.474 122.856 120.300 0.137 0.000 2.402 636 Y HA 0.279 4.831 4.550 0.003 0.000 0.332 636 Y C 0.072 176.025 175.900 0.088 0.000 0.960 636 Y CA -1.034 57.140 58.100 0.124 0.000 1.228 636 Y CB 1.058 39.639 38.460 0.202 0.000 1.120 636 Y HN 0.372 nan 8.280 nan 0.000 0.491 637 E N 1.445 121.765 120.200 0.200 0.000 2.373 637 E HA 0.181 4.533 4.350 0.003 0.000 0.263 637 E C -0.122 176.566 176.600 0.148 0.000 1.073 637 E CA -0.360 56.117 56.400 0.130 0.000 0.894 637 E CB 0.836 30.586 29.700 0.083 0.000 1.008 637 E HN 0.454 nan 8.360 nan 0.000 0.420 638 T N 1.391 115.976 114.554 0.052 0.000 2.902 638 T HA 0.219 4.571 4.350 0.003 0.000 0.301 638 T C 0.656 175.210 174.700 -0.243 0.000 1.012 638 T CA 0.025 62.103 62.100 -0.037 0.000 1.151 638 T CB 0.580 69.427 68.868 -0.035 0.000 0.946 638 T HN 0.507 nan 8.240 nan 0.000 0.542 639 G N 3.046 111.457 108.800 -0.649 0.000 2.621 639 G HA2 0.363 4.325 3.960 0.003 0.000 0.271 639 G HA3 0.363 4.325 3.960 0.003 0.000 0.271 639 G C -1.077 173.483 174.900 -0.567 0.000 1.236 639 G CA -1.259 43.054 45.100 -1.312 0.000 0.958 639 G HN 0.486 nan 8.290 nan 0.000 0.512 640 P HA 0.062 nan 4.420 nan 0.000 0.233 640 P C 0.407 177.627 177.300 -0.133 0.000 1.167 640 P CA 0.882 63.869 63.100 -0.189 0.000 0.770 640 P CB 0.450 32.090 31.700 -0.099 0.000 0.837 641 K N 0.000 120.305 120.400 -0.159 0.000 2.780 641 K HA 0.000 4.322 4.320 0.003 0.000 0.191 641 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 641 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 641 K HN 0.000 nan 8.250 nan 0.000 0.543