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 4prg_1_C DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.609 176.600 0.015 0.000 1.382 207 E CA 0.000 56.410 56.400 0.017 0.000 0.976 207 E CB 0.000 29.709 29.700 0.015 0.000 0.812 208 S N 2.583 118.289 115.700 0.011 0.000 2.528 208 S HA -0.127 4.343 4.470 0.000 0.000 0.244 208 S C 1.336 175.941 174.600 0.008 0.000 0.982 208 S CA 1.837 60.041 58.200 0.006 0.000 0.953 208 S CB -0.217 62.984 63.200 0.001 0.000 0.754 208 S HN 0.525 nan 8.310 nan 0.000 0.529 209 A N 1.100 123.927 122.820 0.012 0.000 1.911 209 A HA 0.090 4.410 4.320 0.000 0.000 0.212 209 A C 1.858 179.454 177.584 0.020 0.000 1.189 209 A CA 1.040 53.085 52.037 0.014 0.000 0.639 209 A CB -0.329 18.678 19.000 0.012 0.000 0.839 209 A HN 0.578 nan 8.150 nan 0.000 0.449 210 D N -0.027 120.386 120.400 0.022 0.000 2.317 210 D HA 0.022 4.662 4.640 0.000 0.000 0.211 210 D C 1.793 178.115 176.300 0.036 0.000 0.966 210 D CA 0.559 54.577 54.000 0.030 0.000 0.876 210 D CB 0.112 40.929 40.800 0.029 0.000 0.927 210 D HN 0.418 nan 8.370 nan 0.000 0.519 211 L N 0.369 121.609 121.223 0.028 0.000 2.102 211 L HA 0.019 4.359 4.340 0.000 0.000 0.202 211 L C 2.092 178.978 176.870 0.026 0.000 1.076 211 L CA 0.481 55.337 54.840 0.027 0.000 0.761 211 L CB -0.076 41.992 42.059 0.015 0.000 0.921 211 L HN -0.213 nan 8.230 nan 0.000 0.444 212 R N 0.407 120.918 120.500 0.019 0.000 2.339 212 R HA 0.070 4.410 4.340 0.000 0.000 0.199 212 R C 1.484 177.807 176.300 0.037 0.000 1.018 212 R CA 0.791 56.901 56.100 0.016 0.000 1.036 212 R CB -0.533 29.770 30.300 0.005 0.000 0.899 212 R HN 0.338 nan 8.270 nan 0.000 0.473 213 A N 0.234 123.085 122.820 0.051 0.000 1.938 213 A HA 0.023 4.343 4.320 0.000 0.000 0.207 213 A C 1.975 179.626 177.584 0.113 0.000 1.292 213 A CA -0.040 52.041 52.037 0.073 0.000 0.700 213 A CB -0.419 18.616 19.000 0.058 0.000 0.947 213 A HN 0.188 nan 8.150 nan 0.000 0.476 214 L N 0.632 121.918 121.223 0.104 0.000 1.978 214 L HA -0.224 4.116 4.340 0.000 0.000 0.218 214 L C 2.617 179.563 176.870 0.128 0.000 1.075 214 L CA 2.745 57.664 54.840 0.132 0.000 0.767 214 L CB -0.777 41.338 42.059 0.092 0.000 0.890 214 L HN 0.402 nan 8.230 nan 0.000 0.434 215 A N -0.751 122.123 122.820 0.091 0.000 1.869 215 A HA -0.323 3.997 4.320 0.000 0.000 0.218 215 A C 2.282 179.945 177.584 0.132 0.000 1.203 215 A CA 2.463 54.550 52.037 0.084 0.000 0.638 215 A CB -0.828 18.198 19.000 0.044 0.000 0.831 215 A HN 0.465 nan 8.150 nan 0.000 0.450 216 K N -0.806 119.674 120.400 0.132 0.000 2.059 216 K HA -0.219 4.101 4.320 0.000 0.000 0.212 216 K C 1.974 178.725 176.600 0.253 0.000 1.050 216 K CA 2.031 58.425 56.287 0.177 0.000 0.927 216 K CB -0.704 31.874 32.500 0.131 0.000 0.714 216 K HN 0.811 nan 8.250 nan 0.000 0.447 217 H N 0.309 119.447 119.070 0.113 0.000 2.270 217 H HA 0.002 4.558 4.556 0.000 0.000 0.299 217 H C 1.763 177.168 175.328 0.129 0.000 1.077 217 H CA 1.900 58.006 56.048 0.097 0.000 1.294 217 H CB -0.596 29.203 29.762 0.061 0.000 1.371 217 H HN 0.113 nan 8.280 nan 0.000 0.491 218 L N -0.471 120.686 121.223 -0.111 0.000 2.189 218 L HA -0.244 4.096 4.340 0.000 0.000 0.214 218 L C 2.353 179.339 176.870 0.195 0.000 1.097 218 L CA 1.548 56.321 54.840 -0.112 0.000 0.764 218 L CB -0.590 41.475 42.059 0.010 0.000 0.900 218 L HN 0.330 nan 8.230 nan 0.000 0.436 219 Y N 1.215 121.576 120.300 0.101 0.000 2.114 219 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 219 Y C 2.397 178.441 175.900 0.240 0.000 1.119 219 Y CA 1.587 59.774 58.100 0.145 0.000 1.108 219 Y CB -0.538 37.971 38.460 0.082 0.000 0.995 219 Y HN 0.275 nan 8.280 nan 0.000 0.491 220 D N -0.024 120.338 120.400 -0.063 0.000 2.133 220 D HA -0.232 4.408 4.640 0.000 0.000 0.192 220 D C 2.180 178.486 176.300 0.010 0.000 1.001 220 D CA 1.804 55.722 54.000 -0.137 0.000 0.844 220 D CB -0.742 40.081 40.800 0.038 0.000 0.944 220 D HN 0.390 nan 8.370 nan 0.000 0.447 221 S N 0.821 116.601 115.700 0.133 0.000 2.492 221 S HA -0.303 4.167 4.470 0.000 0.000 0.234 221 S C 1.763 176.592 174.600 0.381 0.000 1.050 221 S CA 1.496 59.818 58.200 0.203 0.000 1.203 221 S CB -1.235 62.009 63.200 0.073 0.000 1.161 221 S HN 0.357 nan 8.310 nan 0.000 0.417 222 Y N 2.206 122.803 120.300 0.495 0.000 2.038 222 Y HA -0.320 4.230 4.550 0.000 0.000 0.266 222 Y C 2.247 178.278 175.900 0.219 0.000 1.220 222 Y CA 1.984 60.301 58.100 0.361 0.000 1.107 222 Y CB -0.588 37.978 38.460 0.175 0.000 0.932 222 Y HN 0.181 nan 8.280 nan 0.000 0.500 223 I N 0.566 121.219 120.570 0.138 0.000 2.194 223 I HA -0.328 3.842 4.170 0.000 0.000 0.246 223 I C 1.972 178.067 176.117 -0.036 0.000 1.093 223 I CA 2.018 63.284 61.300 -0.057 0.000 1.355 223 I CB -1.017 36.779 38.000 -0.342 0.000 1.046 223 I HN 0.415 nan 8.210 nan 0.000 0.413 224 K N -0.479 119.913 120.400 -0.013 0.000 2.444 224 K HA 0.089 4.409 4.320 0.000 0.000 0.193 224 K C 1.852 178.414 176.600 -0.064 0.000 1.024 224 K CA 0.286 56.557 56.287 -0.026 0.000 1.077 224 K CB 0.362 32.858 32.500 -0.007 0.000 0.833 224 K HN 0.172 nan 8.250 nan 0.000 0.517 225 S N 0.333 115.976 115.700 -0.095 0.000 2.620 225 S HA 0.178 4.648 4.470 0.000 0.000 0.234 225 S C 0.214 174.504 174.600 -0.517 0.000 1.064 225 S CA -0.025 57.986 58.200 -0.315 0.000 0.920 225 S CB 0.102 63.074 63.200 -0.380 0.000 0.826 225 S HN 0.068 nan 8.310 nan 0.000 0.557 226 F N 2.696 122.481 119.950 -0.275 0.000 2.411 226 F HA 0.415 4.942 4.527 0.000 0.000 0.355 226 F C -1.789 173.873 175.800 -0.229 0.000 1.117 226 F CA -2.289 55.517 58.000 -0.324 0.000 1.139 226 F CB 0.243 38.882 39.000 -0.603 0.000 1.120 226 F HN 0.044 nan 8.300 nan 0.000 0.493 227 P HA -0.125 nan 4.420 nan 0.000 0.211 227 P C -0.179 177.130 177.300 0.015 0.000 1.158 227 P CA -0.135 62.957 63.100 -0.013 0.000 0.704 227 P CB 0.092 31.783 31.700 -0.014 0.000 0.618 228 L N 0.961 122.201 121.223 0.027 0.000 2.776 228 L HA -0.041 4.299 4.340 0.000 0.000 0.283 228 L C 0.443 177.341 176.870 0.048 0.000 1.194 228 L CA 0.816 55.681 54.840 0.042 0.000 0.947 228 L CB -1.377 40.710 42.059 0.047 0.000 1.255 228 L HN 0.283 nan 8.230 nan 0.000 0.481 229 T N 1.379 115.977 114.554 0.073 0.000 2.824 229 T HA 0.236 4.586 4.350 0.000 0.000 0.277 229 T C 1.004 175.778 174.700 0.124 0.000 0.975 229 T CA -0.136 62.037 62.100 0.122 0.000 0.966 229 T CB 0.898 69.869 68.868 0.173 0.000 1.054 229 T HN 0.680 nan 8.240 nan 0.000 0.533 230 K N -0.159 120.340 120.400 0.165 0.000 2.155 230 K HA 0.027 4.347 4.320 0.000 0.000 0.203 230 K C 2.343 179.002 176.600 0.098 0.000 1.052 230 K CA 0.938 57.299 56.287 0.123 0.000 0.948 230 K CB -0.710 31.867 32.500 0.129 0.000 0.728 230 K HN 0.684 nan 8.250 nan 0.000 0.448 231 A N 1.786 124.673 122.820 0.112 0.000 1.855 231 A HA -0.179 4.141 4.320 0.000 0.000 0.215 231 A C 2.043 179.672 177.584 0.073 0.000 1.191 231 A CA 1.705 53.794 52.037 0.087 0.000 0.613 231 A CB -0.514 18.548 19.000 0.104 0.000 0.829 231 A HN 0.354 nan 8.150 nan 0.000 0.442 232 K N -0.252 120.197 120.400 0.082 0.000 2.103 232 K HA -0.114 4.206 4.320 0.000 0.000 0.207 232 K C 2.101 178.736 176.600 0.057 0.000 1.048 232 K CA 1.299 57.625 56.287 0.065 0.000 0.930 232 K CB -0.331 32.208 32.500 0.065 0.000 0.716 232 K HN 0.367 nan 8.250 nan 0.000 0.444 233 A N 1.650 124.510 122.820 0.066 0.000 1.845 233 A HA -0.134 4.186 4.320 0.000 0.000 0.215 233 A C 1.889 179.504 177.584 0.051 0.000 1.195 233 A CA 1.294 53.369 52.037 0.063 0.000 0.616 233 A CB -0.463 18.581 19.000 0.072 0.000 0.832 233 A HN 0.241 nan 8.150 nan 0.000 0.443 234 R N 0.337 120.866 120.500 0.049 0.000 2.341 234 R HA 0.035 4.375 4.340 0.000 0.000 0.213 234 R C 1.878 178.191 176.300 0.022 0.000 1.082 234 R CA 0.967 57.087 56.100 0.035 0.000 1.017 234 R CB -1.533 28.787 30.300 0.033 0.000 0.860 234 R HN 0.586 nan 8.270 nan 0.000 0.473 235 A N 1.154 123.989 122.820 0.026 0.000 1.831 235 A HA -0.047 4.273 4.320 0.000 0.000 0.213 235 A C 2.072 179.657 177.584 0.002 0.000 1.223 235 A CA 0.670 52.717 52.037 0.016 0.000 0.604 235 A CB -0.498 18.515 19.000 0.023 0.000 0.878 235 A HN 0.092 nan 8.150 nan 0.000 0.450 236 I N 0.363 120.936 120.570 0.006 0.000 2.093 236 I HA -0.382 3.788 4.170 0.000 0.000 0.239 236 I C 2.414 178.496 176.117 -0.059 0.000 1.026 236 I CA 2.010 63.300 61.300 -0.016 0.000 1.295 236 I CB -0.857 37.146 38.000 0.006 0.000 1.007 236 I HN 0.340 nan 8.210 nan 0.000 0.401 237 L N -0.307 120.884 121.223 -0.053 0.000 2.089 237 L HA -0.197 4.143 4.340 0.000 0.000 0.213 237 L C 1.381 178.204 176.870 -0.078 0.000 1.079 237 L CA 1.710 56.496 54.840 -0.089 0.000 0.758 237 L CB -1.321 40.731 42.059 -0.011 0.000 0.891 237 L HN 0.509 nan 8.230 nan 0.000 0.433 238 T N -1.978 112.552 114.554 -0.041 0.000 3.029 238 T HA 0.427 4.777 4.350 0.000 0.000 0.346 238 T C 0.814 175.494 174.700 -0.033 0.000 1.211 238 T CA -0.331 61.750 62.100 -0.032 0.000 1.009 238 T CB 0.892 69.752 68.868 -0.014 0.000 1.084 238 T HN 0.210 nan 8.240 nan 0.000 0.536 239 G N 2.999 111.770 108.800 -0.047 0.000 3.375 239 G HA2 0.079 4.039 3.960 0.000 0.000 0.247 239 G HA3 0.079 4.039 3.960 0.000 0.000 0.247 239 G C 1.171 176.056 174.900 -0.025 0.000 1.343 239 G CA -0.634 44.442 45.100 -0.039 0.000 1.368 239 G HN 0.545 nan 8.290 nan 0.000 0.549 240 K N 0.709 121.098 120.400 -0.018 0.000 2.574 240 K HA -0.008 4.312 4.320 0.000 0.000 0.193 240 K C 1.422 178.016 176.600 -0.009 0.000 1.035 240 K CA 0.492 56.772 56.287 -0.013 0.000 0.982 240 K CB -0.290 32.204 32.500 -0.009 0.000 0.795 240 K HN 0.564 nan 8.250 nan 0.000 0.491 241 T N -3.584 110.964 114.554 -0.009 0.000 2.889 241 T HA 0.408 4.758 4.350 0.000 0.000 0.278 241 T C 1.041 175.737 174.700 -0.006 0.000 0.995 241 T CA -0.661 61.435 62.100 -0.005 0.000 0.966 241 T CB 1.768 70.634 68.868 -0.002 0.000 1.237 241 T HN -0.134 nan 8.240 nan 0.000 0.591 242 T N -0.946 113.607 114.554 -0.002 0.000 3.048 242 T HA 0.125 4.475 4.350 0.000 0.000 0.254 242 T C 1.085 175.787 174.700 0.003 0.000 0.942 242 T CA -0.005 62.094 62.100 -0.001 0.000 0.931 242 T CB -0.102 68.766 68.868 -0.000 0.000 1.220 242 T HN 0.681 nan 8.240 nan 0.000 0.503 243 D N 2.023 122.425 120.400 0.004 0.000 2.070 243 D HA -0.214 4.426 4.640 0.000 0.000 0.578 243 D C 0.906 177.212 176.300 0.010 0.000 0.816 243 D CA 1.708 55.712 54.000 0.007 0.000 1.627 243 D CB -0.048 40.758 40.800 0.010 0.000 0.753 243 D HN 0.319 nan 8.370 nan 0.000 0.354 244 K N 0.419 120.827 120.400 0.013 0.000 2.756 244 K HA 0.262 4.582 4.320 0.000 0.000 0.218 244 K C -1.146 175.468 176.600 0.024 0.000 1.057 244 K CA -0.152 56.147 56.287 0.020 0.000 1.056 244 K CB 1.008 33.523 32.500 0.024 0.000 1.235 244 K HN -0.021 nan 8.250 nan 0.000 0.547 245 S N 3.364 119.077 115.700 0.021 0.000 2.584 245 S HA 0.246 4.716 4.470 0.000 0.000 0.270 245 S C -1.989 172.637 174.600 0.043 0.000 1.346 245 S CA -0.840 57.369 58.200 0.014 0.000 1.018 245 S CB 0.411 63.615 63.200 0.007 0.000 0.899 245 S HN 0.548 nan 8.310 nan 0.000 0.542 246 P HA 0.286 nan 4.420 nan 0.000 0.276 246 P C -1.072 176.321 177.300 0.156 0.000 1.252 246 P CA -0.477 62.673 63.100 0.084 0.000 0.802 246 P CB 0.385 32.096 31.700 0.019 0.000 1.035 247 F N 1.962 121.965 119.950 0.089 0.000 2.332 247 F HA 0.335 4.862 4.527 0.000 0.000 0.368 247 F C -0.854 175.048 175.800 0.169 0.000 1.110 247 F CA -1.139 56.917 58.000 0.093 0.000 1.087 247 F CB 0.379 39.414 39.000 0.059 0.000 1.235 247 F HN -0.053 nan 8.300 nan 0.000 0.470 248 V N 7.059 126.740 119.914 -0.389 0.000 2.649 248 V HA 0.229 4.349 4.120 0.000 0.000 0.292 248 V C 0.364 176.121 176.094 -0.562 0.000 1.055 248 V CA -0.606 61.541 62.300 -0.255 0.000 1.023 248 V CB 1.253 33.134 31.823 0.096 0.000 0.992 248 V HN 0.473 nan 8.190 nan 0.000 0.480 249 I N 6.175 126.518 120.570 -0.379 0.000 2.337 249 I HA 0.219 4.389 4.170 0.000 0.000 0.285 249 I C 0.203 175.976 176.117 -0.573 0.000 1.041 249 I CA -0.162 60.811 61.300 -0.545 0.000 1.199 249 I CB 0.619 38.315 38.000 -0.507 0.000 1.370 249 I HN 0.876 nan 8.210 nan 0.000 0.470 250 Y N 3.349 123.355 120.300 -0.490 0.000 2.467 250 Y HA 0.454 5.004 4.550 0.000 0.000 0.250 250 Y C -0.308 175.394 175.900 -0.330 0.000 1.155 250 Y CA -0.877 57.035 58.100 -0.313 0.000 1.249 250 Y CB 0.176 38.568 38.460 -0.113 0.000 1.146 250 Y HN 0.559 nan 8.280 nan 0.000 0.524 251 D N -3.051 116.672 120.400 -1.127 0.000 3.036 251 D HA -0.007 4.633 4.640 0.000 0.000 0.295 251 D C 0.389 176.394 176.300 -0.491 0.000 1.180 251 D CA -0.577 53.084 54.000 -0.564 0.000 0.726 251 D CB -0.051 40.628 40.800 -0.203 0.000 1.270 251 D HN -0.132 nan 8.370 nan 0.000 0.445 252 M N 0.334 119.889 119.600 -0.075 0.000 2.143 252 M HA -0.128 4.352 4.480 0.000 0.000 0.258 252 M C 1.662 177.905 176.300 -0.095 0.000 1.071 252 M CA 2.175 57.462 55.300 -0.021 0.000 1.088 252 M CB -1.852 30.779 32.600 0.052 0.000 1.360 252 M HN 0.694 nan 8.290 nan 0.000 0.404 253 N N 0.890 119.497 118.700 -0.155 0.000 1.997 253 N HA -0.176 4.564 4.740 0.000 0.000 0.198 253 N C 1.728 177.160 175.510 -0.130 0.000 1.063 253 N CA 3.147 56.130 53.050 -0.112 0.000 0.860 253 N CB -0.215 38.216 38.487 -0.092 0.000 1.063 253 N HN 0.426 nan 8.380 nan 0.000 0.424 254 S N 0.340 115.835 115.700 -0.342 0.000 2.348 254 S HA -0.182 4.288 4.470 0.000 0.000 0.221 254 S C 2.054 176.645 174.600 -0.015 0.000 1.033 254 S CA 1.214 59.318 58.200 -0.161 0.000 1.010 254 S CB -1.133 61.761 63.200 -0.509 0.000 0.891 254 S HN 0.368 nan 8.310 nan 0.000 0.442 255 L N 1.505 122.603 121.223 -0.209 0.000 2.095 255 L HA -0.149 4.191 4.340 0.000 0.000 0.229 255 L C 2.266 179.231 176.870 0.159 0.000 1.097 255 L CA 2.120 56.941 54.840 -0.032 0.000 0.813 255 L CB -0.741 41.284 42.059 -0.056 0.000 0.907 255 L HN 0.438 nan 8.230 nan 0.000 0.445 256 M N -1.482 118.171 119.600 0.088 0.000 2.704 256 M HA -0.079 4.401 4.480 0.000 0.000 0.215 256 M C 0.929 177.249 176.300 0.032 0.000 1.156 256 M CA 0.271 55.618 55.300 0.080 0.000 1.002 256 M CB -0.008 32.618 32.600 0.044 0.000 1.781 256 M HN 0.370 nan 8.290 nan 0.000 0.486 257 M N -1.784 117.862 119.600 0.075 0.000 2.538 257 M HA 0.197 4.677 4.480 0.000 0.000 0.259 257 M C 2.085 178.192 176.300 -0.323 0.000 1.217 257 M CA 0.606 55.841 55.300 -0.108 0.000 1.131 257 M CB -0.825 31.716 32.600 -0.098 0.000 1.382 257 M HN 0.298 nan 8.290 nan 0.000 0.520 258 G N 0.857 109.614 108.800 -0.072 0.000 2.462 258 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 258 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 258 G C 1.042 175.182 174.900 -1.266 0.000 1.121 258 G CA 0.463 45.157 45.100 -0.677 0.000 0.758 258 G HN 0.561 nan 8.290 nan 0.000 0.559 259 E N 0.162 119.887 120.200 -0.791 0.000 2.438 259 E HA 0.032 4.382 4.350 0.000 0.000 0.192 259 E C 0.938 177.356 176.600 -0.303 0.000 1.110 259 E CA 0.236 56.365 56.400 -0.452 0.000 0.893 259 E CB 0.283 29.915 29.700 -0.113 0.000 0.990 259 E HN 0.396 nan 8.360 nan 0.000 0.490 260 D N 0.872 121.055 120.400 -0.361 0.000 2.932 260 D HA -0.057 4.583 4.640 0.000 0.000 0.294 260 D C 1.637 177.778 176.300 -0.265 0.000 1.119 260 D CA 0.720 54.560 54.000 -0.267 0.000 0.980 260 D CB 0.330 40.971 40.800 -0.266 0.000 1.361 260 D HN -0.007 nan 8.370 nan 0.000 0.466 261 K N 0.211 120.408 120.400 -0.338 0.000 2.334 261 K HA 0.215 4.535 4.320 0.000 0.000 0.195 261 K C 0.930 177.407 176.600 -0.204 0.000 1.045 261 K CA 0.129 56.264 56.287 -0.254 0.000 1.004 261 K CB 1.102 33.433 32.500 -0.281 0.000 0.837 261 K HN 0.238 nan 8.250 nan 0.000 0.510 262 I N 1.354 121.743 120.570 -0.301 0.000 2.750 262 I HA 0.222 4.393 4.170 0.000 0.000 0.308 262 I C 0.248 176.234 176.117 -0.219 0.000 1.016 262 I CA -0.984 60.186 61.300 -0.217 0.000 1.098 262 I CB 1.945 39.822 38.000 -0.205 0.000 1.279 262 I HN -0.127 nan 8.210 nan 0.000 0.454 263 K N 3.841 124.222 120.400 -0.032 0.000 3.001 263 K HA 0.258 4.578 4.320 0.000 0.000 0.257 263 K C -0.787 175.869 176.600 0.094 0.000 1.290 263 K CA -0.422 55.858 56.287 -0.011 0.000 1.252 263 K CB -0.098 32.390 32.500 -0.020 0.000 1.656 263 K HN 0.263 nan 8.250 nan 0.000 0.351 264 F N 2.279 122.165 119.950 -0.108 0.000 2.484 264 F HA -0.017 4.510 4.527 0.000 0.000 0.355 264 F C 1.083 176.717 175.800 -0.276 0.000 1.170 264 F CA -0.171 57.738 58.000 -0.153 0.000 1.025 264 F CB 0.170 39.144 39.000 -0.042 0.000 1.107 264 F HN 0.094 nan 8.300 nan 0.000 0.589 265 K N 3.207 123.390 120.400 -0.362 0.000 2.809 265 K HA -0.086 4.234 4.320 0.000 0.000 0.224 265 K C 0.059 176.262 176.600 -0.662 0.000 0.946 265 K CA 0.446 56.399 56.287 -0.558 0.000 1.059 265 K CB -0.733 31.276 32.500 -0.818 0.000 0.877 265 K HN 0.525 nan 8.250 nan 0.000 0.478 266 H N -0.575 118.494 119.070 -0.002 0.000 2.928 266 H HA 0.305 4.861 4.556 0.000 0.000 0.371 266 H C 0.612 175.969 175.328 0.047 0.000 1.186 266 H CA -1.295 54.757 56.048 0.005 0.000 1.134 266 H CB 0.838 30.584 29.762 -0.027 0.000 1.824 266 H HN -0.129 nan 8.280 nan 0.000 0.554 267 I N 0.971 121.645 120.570 0.173 0.000 3.156 267 I HA -0.247 3.923 4.170 0.000 0.000 0.327 267 I C 0.840 177.021 176.117 0.107 0.000 1.194 267 I CA 1.126 62.489 61.300 0.105 0.000 1.473 267 I CB 0.166 38.209 38.000 0.073 0.000 1.294 267 I HN 0.640 nan 8.210 nan 0.000 0.548 268 T N 3.627 118.224 114.554 0.073 0.000 2.989 268 T HA 0.132 4.482 4.350 0.000 0.000 0.250 268 T C -1.116 173.609 174.700 0.042 0.000 0.981 268 T CA -0.042 62.095 62.100 0.063 0.000 0.980 268 T CB -0.238 68.651 68.868 0.036 0.000 1.133 268 T HN 0.559 nan 8.240 nan 0.000 0.489 269 P HA 0.107 nan 4.420 nan 0.000 0.215 269 P C 0.585 177.901 177.300 0.026 0.000 1.173 269 P CA -0.153 62.961 63.100 0.024 0.000 0.663 269 P CB -0.147 31.565 31.700 0.019 0.000 0.720 270 L N 0.789 122.026 121.223 0.022 0.000 2.482 270 L HA -0.053 4.287 4.340 0.000 0.000 0.273 270 L C 1.405 178.290 176.870 0.025 0.000 1.228 270 L CA 0.618 55.471 54.840 0.021 0.000 0.827 270 L CB 0.862 42.931 42.059 0.017 0.000 1.099 270 L HN 0.384 nan 8.230 nan 0.000 0.494 271 Q N 1.281 121.095 119.800 0.023 0.000 2.442 271 Q HA 0.064 4.404 4.340 0.000 0.000 0.228 271 Q C 0.998 177.005 176.000 0.012 0.000 0.902 271 Q CA 0.351 56.167 55.803 0.022 0.000 0.933 271 Q CB 0.176 28.930 28.738 0.028 0.000 1.071 271 Q HN 0.675 nan 8.270 nan 0.000 0.562 272 E N 0.516 120.723 120.200 0.011 0.000 2.033 272 E HA -0.023 4.327 4.350 0.000 0.000 0.194 272 E C 1.780 178.384 176.600 0.006 0.000 0.960 272 E CA 0.569 56.973 56.400 0.007 0.000 0.842 272 E CB -0.319 29.386 29.700 0.009 0.000 0.816 272 E HN 0.293 nan 8.360 nan 0.000 0.468 273 Q N 1.004 120.809 119.800 0.008 0.000 1.850 273 Q HA -0.152 4.188 4.340 0.000 0.000 0.285 273 Q C 1.688 177.692 176.000 0.007 0.000 1.057 273 Q CA 1.509 57.317 55.803 0.007 0.000 0.892 273 Q CB -1.092 27.651 28.738 0.009 0.000 1.003 273 Q HN 0.086 nan 8.270 nan 0.000 0.422 274 S N 1.551 117.257 115.700 0.010 0.000 3.188 274 S HA 0.116 4.587 4.470 0.000 0.000 0.257 274 S C -0.207 174.398 174.600 0.010 0.000 1.163 274 S CA 0.214 58.421 58.200 0.011 0.000 1.259 274 S CB -0.517 62.692 63.200 0.015 0.000 0.995 274 S HN 0.274 nan 8.310 nan 0.000 0.474 275 K N 0.905 121.307 120.400 0.003 0.000 4.040 275 K HA -0.107 4.213 4.320 0.000 0.000 0.813 275 K C -0.031 176.560 176.600 -0.015 0.000 2.125 275 K CA 0.022 56.303 56.287 -0.009 0.000 1.653 275 K CB -0.050 32.445 32.500 -0.009 0.000 3.227 275 K HN 0.607 nan 8.250 nan 0.000 0.129 276 E N 1.486 121.668 120.200 -0.029 0.000 3.188 276 E HA 0.335 4.685 4.350 0.000 0.000 0.262 276 E C 0.491 177.056 176.600 -0.059 0.000 1.341 276 E CA -0.499 55.881 56.400 -0.033 0.000 1.140 276 E CB 0.771 30.453 29.700 -0.030 0.000 1.306 276 E HN 0.218 nan 8.360 nan 0.000 0.694 277 V N -0.263 119.613 119.914 -0.062 0.000 2.500 277 V HA -0.022 4.098 4.120 0.000 0.000 0.243 277 V C 2.086 178.074 176.094 -0.176 0.000 1.039 277 V CA 1.905 64.158 62.300 -0.077 0.000 1.053 277 V CB -0.466 31.340 31.823 -0.027 0.000 0.695 277 V HN 0.773 nan 8.190 nan 0.000 0.463 278 A N 0.707 123.379 122.820 -0.246 0.000 1.865 278 A HA -0.146 4.174 4.320 0.000 0.000 0.217 278 A C 2.073 179.284 177.584 -0.622 0.000 1.191 278 A CA 2.147 53.878 52.037 -0.510 0.000 0.623 278 A CB -0.602 18.018 19.000 -0.634 0.000 0.826 278 A HN 0.492 nan 8.150 nan 0.000 0.444 279 I N -0.528 119.763 120.570 -0.464 0.000 2.394 279 I HA -0.152 4.018 4.170 0.000 0.000 0.251 279 I C 2.408 178.377 176.117 -0.247 0.000 1.136 279 I CA 1.522 62.632 61.300 -0.317 0.000 1.425 279 I CB -1.232 36.669 38.000 -0.164 0.000 1.079 279 I HN 0.412 nan 8.210 nan 0.000 0.425 280 R N 0.617 120.971 120.500 -0.244 0.000 2.285 280 R HA -0.039 4.301 4.340 0.000 0.000 0.213 280 R C 1.981 178.053 176.300 -0.380 0.000 1.068 280 R CA 0.817 56.744 56.100 -0.288 0.000 1.004 280 R CB 0.175 30.389 30.300 -0.143 0.000 0.873 280 R HN 0.340 nan 8.270 nan 0.000 0.467 281 I N -1.520 118.879 120.570 -0.285 0.000 3.132 281 I HA -0.079 4.091 4.170 0.000 0.000 0.255 281 I C 1.563 177.568 176.117 -0.187 0.000 1.118 281 I CA -0.033 61.132 61.300 -0.225 0.000 1.463 281 I CB -0.280 37.604 38.000 -0.193 0.000 1.356 281 I HN 0.041 nan 8.210 nan 0.000 0.463 282 F N 2.364 122.089 119.950 -0.375 0.000 2.063 282 F HA -0.376 4.151 4.527 0.000 0.000 0.298 282 F C 2.676 178.370 175.800 -0.177 0.000 1.105 282 F CA 2.061 59.878 58.000 -0.304 0.000 1.215 282 F CB -0.302 38.464 39.000 -0.390 0.000 0.972 282 F HN 0.077 nan 8.300 nan 0.000 0.483 283 Q N -0.197 119.629 119.800 0.044 0.000 2.152 283 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 283 Q C 2.487 178.483 176.000 -0.005 0.000 0.985 283 Q CA 1.480 57.288 55.803 0.008 0.000 0.863 283 Q CB -1.013 27.701 28.738 -0.040 0.000 0.904 283 Q HN 0.641 nan 8.270 nan 0.000 0.422 284 G N 0.595 109.349 108.800 -0.076 0.000 2.448 284 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 284 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 284 G C 1.656 176.592 174.900 0.059 0.000 1.127 284 G CA 0.897 46.108 45.100 0.186 0.000 0.766 284 G HN 0.496 nan 8.290 nan 0.000 0.552 285 C N 0.230 119.461 119.300 -0.115 0.000 2.462 285 C HA 0.041 4.501 4.460 0.000 0.000 0.278 285 C C 2.582 177.479 174.990 -0.155 0.000 1.253 285 C CA 1.386 60.293 59.018 -0.185 0.000 1.713 285 C CB -0.875 26.651 27.740 -0.356 0.000 2.049 285 C HN 0.511 nan 8.230 nan 0.000 0.477 286 Q N -0.873 118.780 119.800 -0.244 0.000 2.515 286 Q HA -0.056 4.284 4.340 0.000 0.000 0.212 286 Q C 1.541 177.520 176.000 -0.035 0.000 0.970 286 Q CA 0.796 56.516 55.803 -0.139 0.000 0.941 286 Q CB -0.247 28.377 28.738 -0.189 0.000 0.998 286 Q HN 0.877 nan 8.270 nan 0.000 0.518 287 F N 1.368 121.263 119.950 -0.090 0.000 2.234 287 F HA -0.088 4.439 4.527 0.000 0.000 0.296 287 F C 2.341 178.087 175.800 -0.090 0.000 1.089 287 F CA 0.884 58.848 58.000 -0.061 0.000 1.343 287 F CB 0.149 39.152 39.000 0.004 0.000 1.040 287 F HN -0.073 nan 8.300 nan 0.000 0.498 288 R N 0.753 121.316 120.500 0.105 0.000 2.090 288 R HA -0.080 4.260 4.340 0.000 0.000 0.228 288 R C 1.920 178.162 176.300 -0.096 0.000 1.110 288 R CA 1.738 57.848 56.100 0.016 0.000 0.973 288 R CB -1.102 29.213 30.300 0.025 0.000 0.869 288 R HN 0.303 nan 8.270 nan 0.000 0.440 289 S N 1.176 116.820 115.700 -0.093 0.000 2.369 289 S HA -0.192 4.278 4.470 0.000 0.000 0.225 289 S C 2.031 176.529 174.600 -0.171 0.000 1.043 289 S CA 1.727 59.870 58.200 -0.095 0.000 1.074 289 S CB -0.931 62.253 63.200 -0.026 0.000 0.962 289 S HN 0.300 nan 8.310 nan 0.000 0.433 290 V N 2.057 121.805 119.914 -0.277 0.000 2.278 290 V HA -0.277 3.843 4.120 0.000 0.000 0.251 290 V C 2.422 178.334 176.094 -0.302 0.000 1.062 290 V CA 2.676 64.736 62.300 -0.399 0.000 1.038 290 V CB -0.562 30.797 31.823 -0.774 0.000 0.646 290 V HN 0.697 nan 8.190 nan 0.000 0.447 291 E N -0.515 119.510 120.200 -0.292 0.000 2.208 291 E HA -0.106 4.245 4.350 0.000 0.000 0.193 291 E C 2.062 178.578 176.600 -0.140 0.000 0.988 291 E CA 1.021 57.298 56.400 -0.204 0.000 0.828 291 E CB -0.288 29.308 29.700 -0.172 0.000 0.763 291 E HN 0.706 nan 8.360 nan 0.000 0.478 292 A N 0.742 123.492 122.820 -0.117 0.000 1.972 292 A HA -0.107 4.213 4.320 0.000 0.000 0.219 292 A C 2.344 179.881 177.584 -0.077 0.000 1.169 292 A CA 1.221 53.220 52.037 -0.062 0.000 0.635 292 A CB -0.596 18.371 19.000 -0.056 0.000 0.810 292 A HN 0.218 nan 8.150 nan 0.000 0.446 293 V N 0.411 120.253 119.914 -0.120 0.000 2.220 293 V HA -0.326 3.794 4.120 0.000 0.000 0.246 293 V C 2.660 178.682 176.094 -0.121 0.000 1.049 293 V CA 2.174 64.403 62.300 -0.117 0.000 1.003 293 V CB -0.870 30.879 31.823 -0.122 0.000 0.634 293 V HN 0.639 nan 8.190 nan 0.000 0.444 294 Q N 0.266 119.982 119.800 -0.140 0.000 1.880 294 Q HA -0.341 3.999 4.340 0.000 0.000 0.243 294 Q C 1.969 177.839 176.000 -0.217 0.000 1.047 294 Q CA 2.555 58.264 55.803 -0.156 0.000 0.893 294 Q CB -1.127 27.515 28.738 -0.160 0.000 0.999 294 Q HN 0.761 nan 8.270 nan 0.000 0.419 295 E N 0.470 120.478 120.200 -0.320 0.000 2.103 295 E HA -0.244 4.106 4.350 0.000 0.000 0.229 295 E C 2.215 178.423 176.600 -0.652 0.000 1.061 295 E CA 2.062 58.061 56.400 -0.669 0.000 0.916 295 E CB -0.521 28.618 29.700 -0.934 0.000 0.806 295 E HN 0.398 nan 8.360 nan 0.000 0.489 296 I N 0.962 121.343 120.570 -0.315 0.000 2.087 296 I HA -0.347 3.823 4.170 0.000 0.000 0.240 296 I C 2.575 178.696 176.117 0.007 0.000 1.054 296 I CA 1.759 63.123 61.300 0.106 0.000 1.311 296 I CB -1.052 37.049 38.000 0.167 0.000 1.024 296 I HN 0.180 nan 8.210 nan 0.000 0.402 297 T N 0.069 114.579 114.554 -0.073 0.000 2.653 297 T HA -0.298 4.052 4.350 0.000 0.000 0.268 297 T C 1.717 176.344 174.700 -0.121 0.000 1.035 297 T CA 2.158 64.199 62.100 -0.099 0.000 1.154 297 T CB -0.413 68.403 68.868 -0.087 0.000 0.862 297 T HN 0.459 nan 8.240 nan 0.000 0.441 298 E N 0.645 120.768 120.200 -0.129 0.000 2.007 298 E HA -0.176 4.174 4.350 0.000 0.000 0.194 298 E C 1.982 178.524 176.600 -0.097 0.000 0.999 298 E CA 1.439 57.765 56.400 -0.123 0.000 0.811 298 E CB -0.927 28.674 29.700 -0.166 0.000 0.762 298 E HN 0.590 nan 8.360 nan 0.000 0.450 299 Y N 0.945 121.101 120.300 -0.240 0.000 2.069 299 Y HA -0.323 4.227 4.550 0.000 0.000 0.278 299 Y C 2.304 178.112 175.900 -0.152 0.000 1.175 299 Y CA 2.755 60.773 58.100 -0.136 0.000 1.134 299 Y CB -1.074 37.387 38.460 0.001 0.000 0.965 299 Y HN 0.182 nan 8.280 nan 0.000 0.498 300 A N 0.448 123.200 122.820 -0.113 0.000 1.944 300 A HA -0.363 3.957 4.320 0.000 0.000 0.222 300 A C 1.945 179.091 177.584 -0.730 0.000 1.237 300 A CA 2.591 54.313 52.037 -0.526 0.000 0.668 300 A CB -0.913 17.684 19.000 -0.671 0.000 0.830 300 A HN 0.591 nan 8.150 nan 0.000 0.471 301 K N -0.052 120.093 120.400 -0.425 0.000 2.668 301 K HA 0.081 4.401 4.320 0.000 0.000 0.204 301 K C 1.397 177.930 176.600 -0.112 0.000 1.016 301 K CA 0.672 56.851 56.287 -0.180 0.000 1.131 301 K CB -0.071 32.391 32.500 -0.063 0.000 0.891 301 K HN 0.537 nan 8.250 nan 0.000 0.499 302 S N -0.267 115.295 115.700 -0.230 0.000 2.670 302 S HA 0.178 4.648 4.470 0.000 0.000 0.241 302 S C 0.527 175.032 174.600 -0.157 0.000 1.077 302 S CA -0.536 57.557 58.200 -0.179 0.000 0.899 302 S CB 0.297 63.289 63.200 -0.347 0.000 0.835 302 S HN 0.162 nan 8.310 nan 0.000 0.481 303 I N 3.825 124.249 120.570 -0.243 0.000 2.664 303 I HA 0.186 4.356 4.170 0.000 0.000 0.284 303 I C -2.359 173.805 176.117 0.079 0.000 1.154 303 I CA -1.727 59.515 61.300 -0.097 0.000 1.402 303 I CB 0.238 38.219 38.000 -0.032 0.000 1.395 303 I HN 0.169 nan 8.210 nan 0.000 0.545 304 P HA -0.065 nan 4.420 nan 0.000 0.263 304 P C 0.854 178.222 177.300 0.113 0.000 1.175 304 P CA 0.773 63.947 63.100 0.123 0.000 0.761 304 P CB 0.473 32.247 31.700 0.123 0.000 0.794 305 G N 1.671 110.527 108.800 0.094 0.000 2.155 305 G HA2 -0.355 3.605 3.960 0.000 0.000 0.257 305 G HA3 -0.355 3.605 3.960 0.000 0.000 0.257 305 G C 0.576 175.505 174.900 0.047 0.000 0.983 305 G CA 0.299 45.434 45.100 0.057 0.000 0.676 305 G HN 0.502 nan 8.290 nan 0.000 0.528 306 F N 1.436 121.389 119.950 0.005 0.000 2.016 306 F HA 0.024 4.551 4.527 -0.000 0.000 0.290 306 F C 2.764 178.567 175.800 0.004 0.000 1.166 306 F CA 3.100 61.101 58.000 0.003 0.000 1.156 306 F CB -0.784 38.211 39.000 -0.009 0.000 0.995 306 F HN 0.401 nan 8.300 nan 0.000 0.477 307 V N -0.292 119.710 119.914 0.147 0.000 2.636 307 V HA -0.331 3.789 4.120 0.000 0.000 0.258 307 V C 1.735 177.775 176.094 -0.090 0.000 1.092 307 V CA 2.242 64.560 62.300 0.029 0.000 1.110 307 V CB -1.658 30.245 31.823 0.134 0.000 0.685 307 V HN 0.451 nan 8.190 nan 0.000 0.481 308 N N 0.355 119.011 118.700 -0.074 0.000 2.585 308 N HA 0.090 4.830 4.740 0.000 0.000 0.188 308 N C 0.421 175.866 175.510 -0.108 0.000 1.102 308 N CA 0.683 53.693 53.050 -0.067 0.000 0.920 308 N CB -0.539 37.928 38.487 -0.033 0.000 0.963 308 N HN 0.615 nan 8.380 nan 0.000 0.447 309 L N -0.385 120.719 121.223 -0.199 0.000 2.431 309 L HA 0.204 4.544 4.340 0.000 0.000 0.260 309 L C 0.488 177.269 176.870 -0.149 0.000 1.098 309 L CA -1.138 53.586 54.840 -0.194 0.000 0.800 309 L CB 0.390 42.267 42.059 -0.303 0.000 1.210 309 L HN 0.048 nan 8.230 nan 0.000 0.465 310 D N 0.493 120.828 120.400 -0.108 0.000 2.455 310 D HA -0.023 4.617 4.640 0.000 0.000 0.241 310 D C 0.862 177.114 176.300 -0.080 0.000 1.138 310 D CA 0.068 54.024 54.000 -0.073 0.000 0.877 310 D CB 0.865 41.635 40.800 -0.050 0.000 1.187 310 D HN 0.468 nan 8.370 nan 0.000 0.451 311 L N 4.679 125.869 121.223 -0.054 0.000 1.978 311 L HA -0.378 3.962 4.340 0.000 0.000 0.235 311 L C 1.774 178.627 176.870 -0.029 0.000 1.094 311 L CA 2.048 56.865 54.840 -0.037 0.000 0.814 311 L CB -0.708 41.342 42.059 -0.015 0.000 0.911 311 L HN 0.566 nan 8.230 nan 0.000 0.442 312 N N 0.006 118.697 118.700 -0.015 0.000 2.100 312 N HA -0.324 4.416 4.740 0.000 0.000 0.199 312 N C 1.506 177.016 175.510 -0.000 0.000 1.017 312 N CA 2.372 55.420 53.050 -0.003 0.000 0.890 312 N CB -1.148 37.338 38.487 -0.001 0.000 1.080 312 N HN 0.511 nan 8.380 nan 0.000 0.525 313 D N 1.082 121.473 120.400 -0.015 0.000 2.170 313 D HA -0.175 4.465 4.640 0.000 0.000 0.193 313 D C 2.134 178.423 176.300 -0.017 0.000 1.004 313 D CA 1.090 55.081 54.000 -0.015 0.000 0.860 313 D CB -0.397 40.374 40.800 -0.047 0.000 0.931 313 D HN 0.443 nan 8.370 nan 0.000 0.448 314 Q N -0.088 119.667 119.800 -0.075 0.000 1.998 314 Q HA -0.187 4.153 4.340 0.000 0.000 0.209 314 Q C 2.412 178.502 176.000 0.149 0.000 1.002 314 Q CA 1.707 57.471 55.803 -0.065 0.000 0.858 314 Q CB -0.424 28.272 28.738 -0.071 0.000 0.932 314 Q HN 0.198 nan 8.270 nan 0.000 0.416 315 V N 0.912 120.887 119.914 0.101 0.000 2.250 315 V HA -0.373 3.747 4.120 0.000 0.000 0.253 315 V C 2.313 178.453 176.094 0.077 0.000 1.065 315 V CA 2.407 64.757 62.300 0.083 0.000 1.039 315 V CB -1.334 30.508 31.823 0.032 0.000 0.647 315 V HN 0.519 nan 8.190 nan 0.000 0.446 316 T N 0.819 115.422 114.554 0.081 0.000 2.565 316 T HA -0.286 4.064 4.350 0.000 0.000 0.265 316 T C 1.806 176.627 174.700 0.201 0.000 1.082 316 T CA 2.319 64.500 62.100 0.135 0.000 1.173 316 T CB -0.543 68.428 68.868 0.172 0.000 0.864 316 T HN 0.362 nan 8.240 nan 0.000 0.425 317 L N 0.360 121.702 121.223 0.199 0.000 2.064 317 L HA -0.184 4.156 4.340 0.000 0.000 0.216 317 L C 2.618 179.596 176.870 0.179 0.000 1.077 317 L CA 1.568 56.538 54.840 0.216 0.000 0.766 317 L CB -0.993 41.232 42.059 0.276 0.000 0.890 317 L HN 0.306 nan 8.230 nan 0.000 0.435 318 L N -0.366 120.942 121.223 0.143 0.000 2.027 318 L HA -0.197 4.143 4.340 0.000 0.000 0.206 318 L C 2.681 179.536 176.870 -0.025 0.000 1.074 318 L CA 1.006 55.878 54.840 0.053 0.000 0.745 318 L CB -0.508 41.577 42.059 0.042 0.000 0.898 318 L HN 0.185 nan 8.230 nan 0.000 0.433 319 K N 0.367 120.724 120.400 -0.072 0.000 2.013 319 K HA -0.272 4.048 4.320 0.000 0.000 0.225 319 K C 1.866 178.302 176.600 -0.274 0.000 1.056 319 K CA 2.412 58.536 56.287 -0.271 0.000 0.971 319 K CB -0.608 31.593 32.500 -0.498 0.000 0.731 319 K HN 0.218 nan 8.250 nan 0.000 0.450 320 Y N -1.206 119.096 120.300 0.003 0.000 2.205 320 Y HA 0.190 4.740 4.550 0.000 0.000 0.292 320 Y C 2.478 178.393 175.900 0.026 0.000 1.119 320 Y CA 0.831 58.946 58.100 0.025 0.000 1.117 320 Y CB -1.002 37.474 38.460 0.025 0.000 1.037 320 Y HN 0.265 nan 8.280 nan 0.000 0.510 321 G N -0.108 108.819 108.800 0.210 0.000 2.537 321 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 321 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 321 G C 1.742 176.682 174.900 0.067 0.000 1.111 321 G CA 1.105 46.271 45.100 0.111 0.000 0.748 321 G HN 0.338 nan 8.290 nan 0.000 0.564 322 V N -0.386 119.538 119.914 0.015 0.000 2.720 322 V HA -0.119 4.001 4.120 0.000 0.000 0.256 322 V C 2.308 178.349 176.094 -0.087 0.000 1.082 322 V CA 1.836 64.090 62.300 -0.078 0.000 1.101 322 V CB -0.447 31.252 31.823 -0.207 0.000 0.693 322 V HN 0.503 nan 8.190 nan 0.000 0.479 323 H N -0.105 118.995 119.070 0.051 0.000 2.418 323 H HA 0.097 4.653 4.556 0.000 0.000 0.300 323 H C 2.282 177.707 175.328 0.160 0.000 1.041 323 H CA 1.481 57.608 56.048 0.132 0.000 1.364 323 H CB 0.086 29.936 29.762 0.148 0.000 1.439 323 H HN 0.555 nan 8.280 nan 0.000 0.540 324 E N 0.577 120.892 120.200 0.192 0.000 2.160 324 E HA -0.127 4.223 4.350 0.000 0.000 0.195 324 E C 2.146 178.791 176.600 0.074 0.000 0.991 324 E CA 0.976 57.417 56.400 0.068 0.000 0.810 324 E CB 0.042 29.735 29.700 -0.012 0.000 0.742 324 E HN 0.419 nan 8.360 nan 0.000 0.466 325 I N 0.635 121.247 120.570 0.069 0.000 2.233 325 I HA -0.239 3.931 4.170 0.000 0.000 0.243 325 I C 2.369 178.520 176.117 0.057 0.000 1.093 325 I CA 0.803 62.124 61.300 0.035 0.000 1.380 325 I CB -0.276 37.729 38.000 0.008 0.000 1.067 325 I HN 0.103 nan 8.210 nan 0.000 0.413 326 I N 0.268 120.897 120.570 0.097 0.000 2.087 326 I HA -0.378 3.792 4.170 0.000 0.000 0.240 326 I C 2.550 178.688 176.117 0.034 0.000 1.054 326 I CA 2.052 63.393 61.300 0.068 0.000 1.311 326 I CB -0.504 37.571 38.000 0.125 0.000 1.024 326 I HN 0.159 nan 8.210 nan 0.000 0.402 327 Y N 0.512 120.830 120.300 0.029 0.000 2.403 327 Y HA -0.219 4.331 4.550 0.000 0.000 0.291 327 Y C 2.779 178.757 175.900 0.131 0.000 1.143 327 Y CA 1.493 59.608 58.100 0.025 0.000 1.257 327 Y CB -0.847 37.542 38.460 -0.119 0.000 0.984 327 Y HN 0.162 nan 8.280 nan 0.000 0.550 328 T N -0.481 114.176 114.554 0.172 0.000 2.812 328 T HA -0.120 4.230 4.350 0.000 0.000 0.264 328 T C 1.890 176.639 174.700 0.082 0.000 1.042 328 T CA 1.262 63.421 62.100 0.098 0.000 1.140 328 T CB -0.165 68.741 68.868 0.063 0.000 0.870 328 T HN 0.279 nan 8.240 nan 0.000 0.445 329 M N 0.363 119.987 119.600 0.039 0.000 2.349 329 M HA 0.112 4.592 4.480 0.000 0.000 0.266 329 M C 2.134 178.434 176.300 0.000 0.000 1.076 329 M CA 0.738 56.042 55.300 0.006 0.000 1.126 329 M CB -0.338 32.227 32.600 -0.059 0.000 1.392 329 M HN 0.175 nan 8.290 nan 0.000 0.440 330 L N 1.034 122.241 121.223 -0.026 0.000 2.141 330 L HA -0.005 4.335 4.340 0.000 0.000 0.209 330 L C 2.509 179.343 176.870 -0.059 0.000 1.094 330 L CA 1.698 56.489 54.840 -0.082 0.000 0.763 330 L CB -0.785 41.161 42.059 -0.190 0.000 0.908 330 L HN 0.175 nan 8.230 nan 0.000 0.437 331 A N -0.249 122.566 122.820 -0.007 0.000 1.869 331 A HA -0.319 4.001 4.320 0.000 0.000 0.218 331 A C 2.460 180.045 177.584 0.002 0.000 1.203 331 A CA 2.836 54.850 52.037 -0.038 0.000 0.638 331 A CB -1.477 17.489 19.000 -0.058 0.000 0.831 331 A HN 0.677 nan 8.150 nan 0.000 0.450 332 S N 0.177 115.907 115.700 0.051 0.000 2.440 332 S HA -0.120 4.350 4.470 0.000 0.000 0.240 332 S C 1.668 176.300 174.600 0.053 0.000 1.014 332 S CA 1.596 59.834 58.200 0.063 0.000 0.980 332 S CB -0.758 62.495 63.200 0.088 0.000 0.775 332 S HN 0.476 nan 8.310 nan 0.000 0.499 333 L N 0.537 121.778 121.223 0.030 0.000 2.313 333 L HA 0.221 4.561 4.340 0.000 0.000 0.214 333 L C 1.112 178.022 176.870 0.067 0.000 1.119 333 L CA 0.467 55.332 54.840 0.042 0.000 0.809 333 L CB -0.666 41.393 42.059 -0.001 0.000 0.933 333 L HN 0.527 nan 8.230 nan 0.000 0.449 334 M N 0.096 119.708 119.600 0.020 0.000 2.393 334 M HA 0.465 4.945 4.480 0.000 0.000 0.316 334 M C -1.068 175.313 176.300 0.134 0.000 1.087 334 M CA -0.891 54.445 55.300 0.060 0.000 0.937 334 M CB 1.779 34.268 32.600 -0.186 0.000 1.668 334 M HN -0.103 nan 8.290 nan 0.000 0.438 335 N N 1.052 119.901 118.700 0.249 0.000 2.430 335 N HA 0.371 5.111 4.740 0.000 0.000 0.298 335 N C 0.232 175.910 175.510 0.279 0.000 1.130 335 N CA -0.820 52.359 53.050 0.214 0.000 0.894 335 N CB 1.085 39.684 38.487 0.186 0.000 1.209 335 N HN 0.627 nan 8.380 nan 0.000 0.503 336 K N 0.705 121.226 120.400 0.202 0.000 2.159 336 K HA -0.286 4.034 4.320 0.000 0.000 0.217 336 K C 0.233 176.940 176.600 0.179 0.000 1.048 336 K CA 2.241 58.639 56.287 0.185 0.000 0.941 336 K CB -0.575 31.989 32.500 0.106 0.000 0.738 336 K HN 0.791 nan 8.250 nan 0.000 0.469 337 D N -0.859 119.652 120.400 0.185 0.000 2.363 337 D HA 0.101 4.741 4.640 0.000 0.000 0.226 337 D C 0.556 177.001 176.300 0.241 0.000 1.020 337 D CA 0.831 54.933 54.000 0.169 0.000 0.892 337 D CB 0.339 41.251 40.800 0.185 0.000 0.900 337 D HN 0.462 nan 8.370 nan 0.000 0.531 338 G N -1.328 107.712 108.800 0.401 0.000 2.359 338 G HA2 0.227 4.187 3.960 0.000 0.000 0.293 338 G HA3 0.227 4.187 3.960 0.000 0.000 0.293 338 G C -2.072 173.007 174.900 0.298 0.000 1.300 338 G CA -0.520 44.789 45.100 0.348 0.000 0.888 338 G HN 0.111 nan 8.290 nan 0.000 0.541 339 V N 0.732 120.534 119.914 -0.186 0.000 2.588 339 V HA 0.726 4.846 4.120 0.000 0.000 0.304 339 V C 0.308 176.293 176.094 -0.182 0.000 1.042 339 V CA -0.850 61.375 62.300 -0.124 0.000 0.877 339 V CB 1.171 32.866 31.823 -0.214 0.000 0.996 339 V HN 0.853 nan 8.190 nan 0.000 0.425 340 L N 6.912 128.263 121.223 0.214 0.000 2.479 340 L HA 0.465 4.805 4.340 0.000 0.000 0.270 340 L C 0.189 177.123 176.870 0.106 0.000 1.236 340 L CA 0.207 55.248 54.840 0.335 0.000 0.823 340 L CB 0.454 42.676 42.059 0.271 0.000 1.098 340 L HN 0.745 nan 8.230 nan 0.000 0.500 341 I N -2.565 118.078 120.570 0.121 0.000 3.066 341 I HA 0.420 4.590 4.170 0.000 0.000 0.307 341 I C -0.394 175.776 176.117 0.089 0.000 1.366 341 I CA -0.946 60.384 61.300 0.049 0.000 0.972 341 I CB 2.136 40.124 38.000 -0.019 0.000 1.307 341 I HN 0.697 nan 8.210 nan 0.000 0.470 342 S N 0.819 116.553 115.700 0.056 0.000 3.430 342 S HA -0.177 4.293 4.470 0.000 0.000 0.442 342 S C 0.237 174.898 174.600 0.101 0.000 0.845 342 S CA 1.097 59.351 58.200 0.089 0.000 1.357 342 S CB -2.032 61.273 63.200 0.174 0.000 0.925 342 S HN 1.154 nan 8.310 nan 0.000 0.642 343 E N 0.171 120.417 120.200 0.076 0.000 2.494 343 E HA -0.274 4.076 4.350 0.000 0.000 0.249 343 E C 1.308 177.956 176.600 0.079 0.000 1.184 343 E CA 1.245 57.687 56.400 0.070 0.000 0.727 343 E CB -2.054 27.684 29.700 0.063 0.000 1.281 343 E HN 2.311 nan 8.360 nan 0.000 0.405 344 G N -0.620 108.236 108.800 0.094 0.000 2.212 344 G HA2 -0.441 3.519 3.960 0.000 0.000 0.266 344 G HA3 -0.441 3.519 3.960 0.000 0.000 0.266 344 G C 0.737 175.710 174.900 0.122 0.000 0.978 344 G CA 1.031 46.194 45.100 0.106 0.000 0.632 344 G HN 0.437 nan 8.290 nan 0.000 0.537 345 Q N 0.407 120.286 119.800 0.132 0.000 1.755 345 Q HA 0.331 4.671 4.340 0.000 0.000 0.320 345 Q C 2.107 178.232 176.000 0.208 0.000 0.959 345 Q CA 0.450 56.343 55.803 0.150 0.000 0.889 345 Q CB -0.570 28.258 28.738 0.149 0.000 0.920 345 Q HN 0.670 nan 8.270 nan 0.000 0.421 346 G N 0.073 109.035 108.800 0.270 0.000 2.855 346 G HA2 0.089 4.049 3.960 0.000 0.000 0.248 346 G HA3 0.089 4.049 3.960 0.000 0.000 0.248 346 G C -0.982 174.105 174.900 0.311 0.000 1.243 346 G CA -0.174 45.118 45.100 0.319 0.000 0.881 346 G HN 0.209 nan 8.290 nan 0.000 0.598 347 F N -0.514 119.452 119.950 0.027 0.000 2.608 347 F HA 0.624 5.151 4.527 0.000 0.000 0.309 347 F C -0.423 175.372 175.800 -0.007 0.000 1.103 347 F CA -1.226 56.781 58.000 0.012 0.000 0.954 347 F CB 2.295 41.293 39.000 -0.003 0.000 1.267 347 F HN 0.435 nan 8.300 nan 0.000 0.444 348 M N 5.201 124.486 119.600 -0.526 0.000 2.134 348 M HA 0.402 4.882 4.480 0.000 0.000 0.310 348 M C -0.707 175.369 176.300 -0.373 0.000 0.966 348 M CA -0.184 54.957 55.300 -0.265 0.000 0.922 348 M CB 1.463 34.035 32.600 -0.046 0.000 1.537 348 M HN 0.720 nan 8.290 nan 0.000 0.424 349 T N 2.741 117.224 114.554 -0.118 0.000 2.734 349 T HA 0.082 4.432 4.350 0.000 0.000 0.314 349 T C 1.019 175.734 174.700 0.026 0.000 1.057 349 T CA -0.248 61.843 62.100 -0.014 0.000 1.047 349 T CB 0.835 69.786 68.868 0.139 0.000 0.991 349 T HN 0.776 nan 8.240 nan 0.000 0.540 350 R N 0.250 120.693 120.500 -0.096 0.000 2.052 350 R HA -0.054 4.287 4.340 0.000 0.000 0.226 350 R C 2.041 178.238 176.300 -0.171 0.000 1.145 350 R CA 1.099 56.982 56.100 -0.362 0.000 0.952 350 R CB -0.161 29.780 30.300 -0.600 0.000 0.847 350 R HN 0.503 nan 8.270 nan 0.000 0.431 351 E N 0.341 120.502 120.200 -0.065 0.000 2.153 351 E HA -0.172 4.178 4.350 0.000 0.000 0.194 351 E C 1.442 178.085 176.600 0.072 0.000 0.988 351 E CA 0.888 57.287 56.400 -0.002 0.000 0.811 351 E CB -0.437 29.282 29.700 0.030 0.000 0.746 351 E HN 0.330 nan 8.360 nan 0.000 0.466 352 F N 0.843 120.781 119.950 -0.020 0.000 2.069 352 F HA -0.157 4.370 4.527 0.000 0.000 0.298 352 F C 1.736 177.529 175.800 -0.011 0.000 1.113 352 F CA 1.440 59.434 58.000 -0.009 0.000 1.214 352 F CB -0.445 38.544 39.000 -0.019 0.000 0.978 352 F HN -0.013 nan 8.300 nan 0.000 0.474 353 L N 0.193 121.241 121.223 -0.291 0.000 2.217 353 L HA -0.138 4.202 4.340 0.000 0.000 0.211 353 L C 2.335 179.101 176.870 -0.174 0.000 1.107 353 L CA 1.145 55.766 54.840 -0.364 0.000 0.783 353 L CB -0.667 41.330 42.059 -0.104 0.000 0.919 353 L HN 0.124 nan 8.230 nan 0.000 0.442 354 K N 0.199 120.537 120.400 -0.103 0.000 2.574 354 K HA -0.100 4.220 4.320 0.000 0.000 0.193 354 K C 1.641 178.217 176.600 -0.040 0.000 1.035 354 K CA 1.147 57.402 56.287 -0.053 0.000 0.982 354 K CB 0.164 32.629 32.500 -0.059 0.000 0.795 354 K HN 0.347 nan 8.250 nan 0.000 0.491 355 S N -0.825 114.831 115.700 -0.074 0.000 2.520 355 S HA 0.172 4.642 4.470 0.000 0.000 0.219 355 S C 0.788 175.361 174.600 -0.047 0.000 1.028 355 S CA -0.602 57.571 58.200 -0.044 0.000 0.921 355 S CB -0.114 63.073 63.200 -0.022 0.000 0.844 355 S HN 0.077 nan 8.310 nan 0.000 0.495 356 L N 2.236 123.406 121.223 -0.089 0.000 2.456 356 L HA 0.019 4.359 4.340 0.000 0.000 0.291 356 L C 1.331 178.234 176.870 0.055 0.000 1.299 356 L CA -0.047 54.768 54.840 -0.041 0.000 0.822 356 L CB 0.119 42.151 42.059 -0.045 0.000 1.070 356 L HN 0.348 nan 8.230 nan 0.000 0.576 357 R N 1.188 121.760 120.500 0.120 0.000 2.619 357 R HA -0.095 4.245 4.340 0.000 0.000 0.268 357 R C 0.973 177.326 176.300 0.089 0.000 0.990 357 R CA -0.457 55.723 56.100 0.133 0.000 1.092 357 R CB 0.564 30.993 30.300 0.215 0.000 0.935 357 R HN 0.532 nan 8.270 nan 0.000 0.415 358 K N 3.454 123.863 120.400 0.016 0.000 2.209 358 K HA -0.242 4.078 4.320 0.000 0.000 0.220 358 K C -0.793 175.761 176.600 -0.076 0.000 1.002 358 K CA 2.457 58.726 56.287 -0.031 0.000 0.947 358 K CB -2.154 30.317 32.500 -0.047 0.000 0.891 358 K HN 0.653 nan 8.250 nan 0.000 0.476 359 P HA -0.040 nan 4.420 nan 0.000 0.207 359 P C 1.659 178.870 177.300 -0.149 0.000 1.212 359 P CA 0.995 63.916 63.100 -0.298 0.000 0.914 359 P CB -0.371 30.939 31.700 -0.650 0.000 0.750 360 F N 1.077 121.086 119.950 0.099 0.000 2.106 360 F HA -0.182 4.345 4.527 0.000 0.000 0.299 360 F C 2.711 178.599 175.800 0.147 0.000 1.082 360 F CA 1.619 59.713 58.000 0.158 0.000 1.244 360 F CB -2.420 36.590 39.000 0.016 0.000 0.997 360 F HN 0.054 nan 8.300 nan 0.000 0.486 361 G N 0.498 109.434 108.800 0.226 0.000 2.888 361 G HA2 -0.420 3.540 3.960 0.000 0.000 0.231 361 G HA3 -0.420 3.540 3.960 0.000 0.000 0.231 361 G C 0.737 175.704 174.900 0.111 0.000 1.113 361 G CA 1.973 47.143 45.100 0.117 0.000 0.745 361 G HN 0.579 nan 8.290 nan 0.000 0.647 362 D N -2.220 118.257 120.400 0.129 0.000 2.696 362 D HA 0.249 4.889 4.640 0.000 0.000 0.269 362 D C 0.567 176.954 176.300 0.144 0.000 1.319 362 D CA -0.823 53.240 54.000 0.105 0.000 0.826 362 D CB -0.399 40.425 40.800 0.040 0.000 1.086 362 D HN 0.142 nan 8.370 nan 0.000 0.481 363 F N 0.884 120.914 119.950 0.134 0.000 2.843 363 F HA 0.368 4.895 4.527 0.000 0.000 0.290 363 F C 0.730 176.638 175.800 0.179 0.000 1.221 363 F CA 0.188 58.290 58.000 0.170 0.000 1.413 363 F CB 0.248 39.394 39.000 0.243 0.000 1.019 363 F HN 0.033 nan 8.300 nan 0.000 0.512 364 M N -2.238 117.562 119.600 0.333 0.000 1.630 364 M HA 0.006 4.486 4.480 0.000 0.000 0.257 364 M C 1.770 178.383 176.300 0.522 0.000 0.943 364 M CA 0.312 55.857 55.300 0.408 0.000 0.983 364 M CB -0.409 32.497 32.600 0.510 0.000 1.922 364 M HN 0.019 nan 8.290 nan 0.000 0.709 365 E N 2.375 122.768 120.200 0.322 0.000 2.086 365 E HA -0.157 4.193 4.350 0.000 0.000 0.205 365 E C -1.087 175.672 176.600 0.265 0.000 1.027 365 E CA 2.932 59.456 56.400 0.206 0.000 0.830 365 E CB -0.868 28.873 29.700 0.068 0.000 0.751 365 E HN 0.329 nan 8.360 nan 0.000 0.456 366 P HA -0.131 nan 4.420 nan 0.000 0.218 366 P C 0.710 178.154 177.300 0.239 0.000 1.149 366 P CA 1.400 64.596 63.100 0.160 0.000 0.817 366 P CB 0.134 31.873 31.700 0.065 0.000 0.785 367 K N 0.019 120.587 120.400 0.279 0.000 1.991 367 K HA -0.096 4.224 4.320 0.000 0.000 0.212 367 K C 1.990 178.752 176.600 0.269 0.000 1.049 367 K CA 1.494 57.953 56.287 0.287 0.000 0.932 367 K CB -1.631 30.966 32.500 0.161 0.000 0.717 367 K HN 0.078 nan 8.250 nan 0.000 0.441 368 F N 1.635 121.672 119.950 0.145 0.000 2.043 368 F HA -0.286 4.241 4.527 0.000 0.000 0.297 368 F C 2.185 178.047 175.800 0.103 0.000 1.118 368 F CA 1.788 59.850 58.000 0.102 0.000 1.202 368 F CB -0.860 38.183 39.000 0.072 0.000 0.965 368 F HN 0.162 nan 8.300 nan 0.000 0.482 369 E N -0.376 120.022 120.200 0.330 0.000 2.119 369 E HA -0.339 4.011 4.350 0.000 0.000 0.221 369 E C 1.983 178.709 176.600 0.210 0.000 1.062 369 E CA 2.219 58.752 56.400 0.221 0.000 0.894 369 E CB -0.755 29.061 29.700 0.193 0.000 0.785 369 E HN 0.402 nan 8.360 nan 0.000 0.472 370 F N 1.269 121.297 119.950 0.129 0.000 2.065 370 F HA -0.292 4.235 4.527 0.000 0.000 0.298 370 F C 2.169 178.063 175.800 0.156 0.000 1.112 370 F CA 1.802 59.875 58.000 0.121 0.000 1.212 370 F CB -0.872 38.181 39.000 0.087 0.000 0.975 370 F HN 0.018 nan 8.300 nan 0.000 0.476 371 A N 0.570 123.216 122.820 -0.290 0.000 1.859 371 A HA -0.194 4.126 4.320 0.000 0.000 0.217 371 A C 2.374 179.857 177.584 -0.168 0.000 1.198 371 A CA 2.844 54.668 52.037 -0.355 0.000 0.629 371 A CB -1.567 17.350 19.000 -0.139 0.000 0.830 371 A HN 0.353 nan 8.150 nan 0.000 0.446 372 V N 1.753 121.660 119.914 -0.012 0.000 2.222 372 V HA -0.425 3.695 4.120 0.000 0.000 0.252 372 V C 2.671 178.757 176.094 -0.014 0.000 1.060 372 V CA 2.990 65.307 62.300 0.029 0.000 1.027 372 V CB -1.123 30.752 31.823 0.087 0.000 0.644 372 V HN 0.896 nan 8.190 nan 0.000 0.448 373 K N -0.238 120.162 120.400 -0.001 0.000 2.032 373 K HA -0.242 4.078 4.320 0.000 0.000 0.209 373 K C 2.219 178.796 176.600 -0.038 0.000 1.048 373 K CA 2.239 58.530 56.287 0.007 0.000 0.927 373 K CB -0.737 31.810 32.500 0.078 0.000 0.712 373 K HN 0.341 nan 8.250 nan 0.000 0.441 374 F N 3.297 123.060 119.950 -0.311 0.000 2.026 374 F HA -0.217 4.310 4.527 0.000 0.000 0.296 374 F C 1.950 177.606 175.800 -0.240 0.000 1.133 374 F CA 1.806 59.597 58.000 -0.349 0.000 1.188 374 F CB -0.577 37.949 39.000 -0.790 0.000 0.968 374 F HN 0.094 nan 8.300 nan 0.000 0.476 375 N N 0.829 119.458 118.700 -0.117 0.000 2.139 375 N HA -0.298 4.442 4.740 0.000 0.000 0.199 375 N C 1.817 177.212 175.510 -0.192 0.000 1.003 375 N CA 1.793 54.766 53.050 -0.128 0.000 0.892 375 N CB -1.084 37.373 38.487 -0.050 0.000 1.039 375 N HN 0.420 nan 8.380 nan 0.000 0.461 376 A N 0.911 123.632 122.820 -0.164 0.000 2.272 376 A HA -0.043 4.277 4.320 0.000 0.000 0.213 376 A C 2.134 179.589 177.584 -0.214 0.000 1.183 376 A CA 0.577 52.526 52.037 -0.147 0.000 0.719 376 A CB -0.657 18.286 19.000 -0.096 0.000 0.771 376 A HN 0.285 nan 8.150 nan 0.000 0.484 377 L N -1.302 119.710 121.223 -0.352 0.000 2.552 377 L HA -0.045 4.295 4.340 0.000 0.000 0.227 377 L C 0.685 177.331 176.870 -0.373 0.000 1.146 377 L CA 0.594 55.181 54.840 -0.423 0.000 0.858 377 L CB -0.614 41.034 42.059 -0.686 0.000 0.969 377 L HN 0.486 nan 8.230 nan 0.000 0.451 378 E N 0.287 120.325 120.200 -0.269 0.000 2.604 378 E HA -0.236 4.114 4.350 0.000 0.000 0.255 378 E C -0.105 176.386 176.600 -0.183 0.000 1.164 378 E CA 0.144 56.442 56.400 -0.169 0.000 0.737 378 E CB -1.326 28.317 29.700 -0.095 0.000 1.317 378 E HN 0.485 nan 8.360 nan 0.000 0.417 379 L N 0.949 121.995 121.223 -0.296 0.000 2.417 379 L HA 0.240 4.580 4.340 0.000 0.000 0.268 379 L C 0.888 177.704 176.870 -0.089 0.000 1.158 379 L CA -0.115 54.570 54.840 -0.257 0.000 0.819 379 L CB 0.366 42.221 42.059 -0.340 0.000 1.112 379 L HN 0.080 nan 8.230 nan 0.000 0.458 380 D N -1.209 119.175 120.400 -0.027 0.000 2.666 380 D HA 0.174 4.814 4.640 0.000 0.000 0.252 380 D C 0.248 176.501 176.300 -0.078 0.000 1.143 380 D CA -0.676 53.309 54.000 -0.026 0.000 1.096 380 D CB 0.625 41.413 40.800 -0.020 0.000 1.260 380 D HN 0.367 nan 8.370 nan 0.000 0.633 381 D N -0.347 120.011 120.400 -0.069 0.000 2.144 381 D HA -0.196 4.444 4.640 0.000 0.000 0.199 381 D C 2.039 178.156 176.300 -0.304 0.000 0.984 381 D CA 1.901 55.796 54.000 -0.174 0.000 0.834 381 D CB -0.223 40.716 40.800 0.232 0.000 0.955 381 D HN 0.448 nan 8.370 nan 0.000 0.465 382 S N 1.684 117.163 115.700 -0.369 0.000 2.359 382 S HA -0.204 4.266 4.470 0.000 0.000 0.224 382 S C 1.575 176.060 174.600 -0.192 0.000 1.035 382 S CA 1.354 59.312 58.200 -0.403 0.000 1.018 382 S CB -0.281 62.684 63.200 -0.393 0.000 0.876 382 S HN 0.059 nan 8.310 nan 0.000 0.448 383 D N 2.061 122.378 120.400 -0.138 0.000 2.097 383 D HA 0.006 4.646 4.640 0.000 0.000 0.195 383 D C 2.094 178.362 176.300 -0.052 0.000 0.989 383 D CA 1.165 55.119 54.000 -0.076 0.000 0.827 383 D CB -0.577 40.180 40.800 -0.071 0.000 0.966 383 D HN 0.405 nan 8.370 nan 0.000 0.456 384 L N 1.215 122.368 121.223 -0.118 0.000 1.948 384 L HA -0.171 4.169 4.340 0.000 0.000 0.212 384 L C 2.717 179.508 176.870 -0.132 0.000 1.074 384 L CA 1.403 56.197 54.840 -0.077 0.000 0.753 384 L CB -0.842 41.107 42.059 -0.184 0.000 0.888 384 L HN -0.034 nan 8.230 nan 0.000 0.432 385 A N 0.343 122.852 122.820 -0.519 0.000 1.984 385 A HA -0.310 4.010 4.320 0.000 0.000 0.224 385 A C 2.183 179.837 177.584 0.116 0.000 1.256 385 A CA 2.737 54.621 52.037 -0.254 0.000 0.679 385 A CB -1.187 17.730 19.000 -0.139 0.000 0.829 385 A HN 0.500 nan 8.150 nan 0.000 0.483 386 I N -3.209 117.419 120.570 0.097 0.000 2.277 386 I HA -0.108 4.062 4.170 0.000 0.000 0.243 386 I C 2.206 178.449 176.117 0.210 0.000 1.094 386 I CA 1.228 62.621 61.300 0.155 0.000 1.393 386 I CB -0.414 37.654 38.000 0.113 0.000 1.078 386 I HN 0.325 nan 8.210 nan 0.000 0.417 387 F N 1.577 121.569 119.950 0.070 0.000 2.583 387 F HA -0.097 4.430 4.527 0.000 0.000 0.297 387 F C 2.034 177.900 175.800 0.110 0.000 1.131 387 F CA 0.977 59.044 58.000 0.113 0.000 1.467 387 F CB 0.010 39.095 39.000 0.142 0.000 1.097 387 F HN -0.035 nan 8.300 nan 0.000 0.586 388 I N -0.817 119.827 120.570 0.123 0.000 2.867 388 I HA 0.009 4.179 4.170 0.000 0.000 0.265 388 I C 2.530 178.716 176.117 0.115 0.000 1.162 388 I CA 1.114 62.442 61.300 0.047 0.000 1.471 388 I CB -1.790 36.200 38.000 -0.016 0.000 1.123 388 I HN 0.116 nan 8.210 nan 0.000 0.440 389 A N 1.134 124.077 122.820 0.205 0.000 1.897 389 A HA -0.078 4.242 4.320 0.000 0.000 0.215 389 A C 2.462 180.109 177.584 0.105 0.000 1.181 389 A CA 1.385 53.551 52.037 0.216 0.000 0.620 389 A CB -0.796 18.324 19.000 0.200 0.000 0.821 389 A HN 0.193 nan 8.150 nan 0.000 0.443 390 V N 0.549 120.494 119.914 0.052 0.000 2.343 390 V HA -0.285 3.835 4.120 0.000 0.000 0.247 390 V C 2.374 178.430 176.094 -0.064 0.000 1.051 390 V CA 1.877 64.182 62.300 0.007 0.000 1.036 390 V CB -0.858 30.968 31.823 0.005 0.000 0.654 390 V HN 0.546 nan 8.190 nan 0.000 0.451 391 I N 0.004 120.473 120.570 -0.169 0.000 2.044 391 I HA -0.333 3.837 4.170 0.000 0.000 0.234 391 I C 2.389 178.494 176.117 -0.020 0.000 1.031 391 I CA 2.424 63.629 61.300 -0.158 0.000 1.305 391 I CB -0.509 37.378 38.000 -0.188 0.000 1.026 391 I HN 0.213 nan 8.210 nan 0.000 0.392 392 I N 0.390 120.984 120.570 0.040 0.000 2.121 392 I HA -0.323 3.847 4.170 0.000 0.000 0.243 392 I C 1.508 177.703 176.117 0.130 0.000 1.047 392 I CA 1.180 62.542 61.300 0.104 0.000 1.308 392 I CB -0.517 37.560 38.000 0.127 0.000 1.015 392 I HN 0.266 nan 8.210 nan 0.000 0.410 393 L N 2.662 123.956 121.223 0.117 0.000 2.858 393 L HA 0.044 4.384 4.340 0.000 0.000 0.243 393 L C 1.515 178.420 176.870 0.059 0.000 1.416 393 L CA 0.487 55.393 54.840 0.110 0.000 1.182 393 L CB -1.952 40.172 42.059 0.109 0.000 1.564 393 L HN 0.413 nan 8.230 nan 0.000 0.436 394 S N -0.190 115.540 115.700 0.049 0.000 2.373 394 S HA 0.312 4.782 4.470 0.000 0.000 0.219 394 S C 1.175 175.783 174.600 0.013 0.000 1.377 394 S CA 0.419 58.628 58.200 0.015 0.000 1.021 394 S CB 0.475 63.679 63.200 0.007 0.000 0.777 394 S HN 0.479 nan 8.310 nan 0.000 0.463 395 G N -1.056 107.742 108.800 -0.003 0.000 4.386 395 G HA2 0.157 4.117 3.960 0.000 0.000 0.219 395 G HA3 0.157 4.117 3.960 0.000 0.000 0.219 395 G C -0.901 173.985 174.900 -0.022 0.000 0.758 395 G CA -0.003 45.093 45.100 -0.006 0.000 0.861 395 G HN 0.526 nan 8.290 nan 0.000 0.642 396 D N 1.236 121.610 120.400 -0.042 0.000 2.749 396 D HA 0.383 5.023 4.640 0.000 0.000 0.338 396 D C 0.192 176.422 176.300 -0.117 0.000 1.236 396 D CA -0.216 53.745 54.000 -0.066 0.000 0.845 396 D CB 0.541 41.302 40.800 -0.065 0.000 1.080 396 D HN 0.102 nan 8.370 nan 0.000 0.497 397 R N 0.553 120.987 120.500 -0.109 0.000 2.711 397 R HA 0.446 4.786 4.340 0.000 0.000 0.284 397 R C -2.581 173.642 176.300 -0.129 0.000 0.968 397 R CA -2.051 53.929 56.100 -0.201 0.000 0.924 397 R CB 1.068 31.314 30.300 -0.090 0.000 1.162 397 R HN -0.130 nan 8.270 nan 0.000 0.465 398 P HA 0.115 nan 4.420 nan 0.000 0.252 398 P C 0.123 177.490 177.300 0.112 0.000 1.635 398 P CA 0.574 63.666 63.100 -0.013 0.000 1.206 398 P CB -0.095 31.616 31.700 0.018 0.000 1.911 399 G N 1.250 110.089 108.800 0.065 0.000 2.223 399 G HA2 -0.117 3.843 3.960 0.000 0.000 0.200 399 G HA3 -0.117 3.843 3.960 0.000 0.000 0.200 399 G C -0.451 174.481 174.900 0.054 0.000 1.061 399 G CA -0.718 44.425 45.100 0.071 0.000 0.790 399 G HN 0.338 nan 8.290 nan 0.000 0.498 400 L N 2.012 123.254 121.223 0.032 0.000 2.270 400 L HA 0.407 4.747 4.340 0.000 0.000 0.286 400 L C 1.930 178.804 176.870 0.006 0.000 1.059 400 L CA -0.845 54.006 54.840 0.018 0.000 0.839 400 L CB 0.665 42.729 42.059 0.009 0.000 1.221 400 L HN 0.142 nan 8.230 nan 0.000 0.431 401 L N 2.182 123.407 121.223 0.003 0.000 1.948 401 L HA -0.133 4.207 4.340 0.000 0.000 0.212 401 L C 0.296 177.162 176.870 -0.007 0.000 1.074 401 L CA 1.377 56.216 54.840 -0.002 0.000 0.753 401 L CB -0.357 41.698 42.059 -0.006 0.000 0.888 401 L HN 0.663 nan 8.230 nan 0.000 0.432 402 N N -0.521 118.171 118.700 -0.014 0.000 2.546 402 N HA 0.252 4.992 4.740 0.000 0.000 0.238 402 N C 0.362 175.862 175.510 -0.018 0.000 0.984 402 N CA -0.183 52.857 53.050 -0.017 0.000 0.935 402 N CB 1.901 40.375 38.487 -0.023 0.000 1.122 402 N HN -0.099 nan 8.380 nan 0.000 0.510 403 V N 1.960 121.867 119.914 -0.012 0.000 2.672 403 V HA -0.036 4.084 4.120 0.000 0.000 0.242 403 V C 2.243 178.333 176.094 -0.006 0.000 1.059 403 V CA 0.759 63.054 62.300 -0.009 0.000 1.081 403 V CB -0.372 31.447 31.823 -0.007 0.000 0.752 403 V HN 0.647 nan 8.190 nan 0.000 0.472 404 K N 1.058 121.455 120.400 -0.005 0.000 2.163 404 K HA -0.237 4.083 4.320 0.000 0.000 0.210 404 K C -0.200 176.399 176.600 -0.001 0.000 1.048 404 K CA 2.351 58.637 56.287 -0.001 0.000 0.928 404 K CB -1.018 31.481 32.500 -0.002 0.000 0.716 404 K HN 0.455 nan 8.250 nan 0.000 0.459 405 P HA -0.154 nan 4.420 nan 0.000 0.212 405 P C 1.579 178.877 177.300 -0.004 0.000 1.180 405 P CA 1.510 64.604 63.100 -0.010 0.000 0.902 405 P CB -0.204 31.481 31.700 -0.024 0.000 0.778 406 I N 0.347 120.911 120.570 -0.011 0.000 2.113 406 I HA -0.293 3.877 4.170 0.000 0.000 0.242 406 I C 2.636 178.764 176.117 0.018 0.000 1.057 406 I CA 1.943 63.244 61.300 0.002 0.000 1.314 406 I CB -1.126 36.876 38.000 0.002 0.000 1.022 406 I HN 0.035 nan 8.210 nan 0.000 0.408 407 E N 0.877 121.085 120.200 0.013 0.000 2.058 407 E HA -0.248 4.102 4.350 0.000 0.000 0.194 407 E C 1.798 178.414 176.600 0.026 0.000 0.997 407 E CA 1.661 58.073 56.400 0.019 0.000 0.801 407 E CB -0.164 29.543 29.700 0.012 0.000 0.746 407 E HN 0.509 nan 8.360 nan 0.000 0.450 408 D N 0.376 120.788 120.400 0.021 0.000 2.218 408 D HA -0.140 4.500 4.640 0.000 0.000 0.204 408 D C 1.976 178.297 176.300 0.035 0.000 0.976 408 D CA 0.869 54.884 54.000 0.026 0.000 0.853 408 D CB -0.156 40.655 40.800 0.018 0.000 0.939 408 D HN 0.320 nan 8.370 nan 0.000 0.481 409 I N 0.245 120.837 120.570 0.036 0.000 2.235 409 I HA -0.198 3.972 4.170 0.000 0.000 0.241 409 I C 2.635 178.790 176.117 0.064 0.000 1.085 409 I CA 0.739 62.069 61.300 0.050 0.000 1.378 409 I CB -0.526 37.507 38.000 0.054 0.000 1.076 409 I HN -0.077 nan 8.210 nan 0.000 0.415 410 Q N 1.587 121.425 119.800 0.063 0.000 2.020 410 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 410 Q C 1.821 177.870 176.000 0.080 0.000 0.982 410 Q CA 2.093 57.940 55.803 0.073 0.000 0.838 410 Q CB -0.053 28.723 28.738 0.062 0.000 0.899 410 Q HN 0.434 nan 8.270 nan 0.000 0.423 411 D N 0.487 120.929 120.400 0.069 0.000 2.200 411 D HA -0.239 4.401 4.640 0.000 0.000 0.192 411 D C 1.637 177.987 176.300 0.082 0.000 1.008 411 D CA 1.265 55.309 54.000 0.075 0.000 0.872 411 D CB -0.519 40.315 40.800 0.056 0.000 0.923 411 D HN 0.360 nan 8.370 nan 0.000 0.447 412 N N 0.778 119.521 118.700 0.072 0.000 2.080 412 N HA -0.095 4.645 4.740 0.000 0.000 0.189 412 N C 2.140 177.698 175.510 0.079 0.000 1.036 412 N CA 0.625 53.717 53.050 0.069 0.000 0.846 412 N CB -0.304 38.221 38.487 0.062 0.000 1.015 412 N HN 0.212 nan 8.380 nan 0.000 0.423 413 L N 0.622 121.897 121.223 0.088 0.000 2.131 413 L HA -0.087 4.253 4.340 0.000 0.000 0.210 413 L C 2.379 179.321 176.870 0.121 0.000 1.092 413 L CA 0.556 55.455 54.840 0.097 0.000 0.759 413 L CB -0.269 41.851 42.059 0.102 0.000 0.903 413 L HN 0.176 nan 8.230 nan 0.000 0.435 414 L N -0.987 120.323 121.223 0.146 0.000 2.217 414 L HA -0.167 4.173 4.340 0.000 0.000 0.211 414 L C 2.567 179.557 176.870 0.201 0.000 1.107 414 L CA 0.951 55.927 54.840 0.227 0.000 0.783 414 L CB -0.210 41.987 42.059 0.231 0.000 0.919 414 L HN 0.342 nan 8.230 nan 0.000 0.442 415 Q N -0.461 119.414 119.800 0.125 0.000 2.033 415 Q HA -0.110 4.230 4.340 0.000 0.000 0.196 415 Q C 2.468 178.481 176.000 0.021 0.000 0.970 415 Q CA 1.333 57.186 55.803 0.082 0.000 0.828 415 Q CB -0.244 28.535 28.738 0.068 0.000 0.895 415 Q HN 0.504 nan 8.270 nan 0.000 0.440 416 A N 1.453 124.292 122.820 0.031 0.000 1.859 416 A HA -0.268 4.052 4.320 0.000 0.000 0.218 416 A C 2.093 179.653 177.584 -0.041 0.000 1.209 416 A CA 1.776 53.819 52.037 0.009 0.000 0.639 416 A CB -1.166 17.857 19.000 0.039 0.000 0.835 416 A HN 0.379 nan 8.150 nan 0.000 0.450 417 L N -0.013 121.196 121.223 -0.024 0.000 1.997 417 L HA -0.307 4.033 4.340 0.000 0.000 0.227 417 L C 2.291 178.946 176.870 -0.358 0.000 1.087 417 L CA 3.100 57.883 54.840 -0.096 0.000 0.797 417 L CB -1.132 40.953 42.059 0.044 0.000 0.902 417 L HN 0.677 nan 8.230 nan 0.000 0.441 418 E N -1.004 118.837 120.200 -0.598 0.000 2.082 418 E HA -0.345 4.005 4.350 0.000 0.000 0.215 418 E C 2.211 178.565 176.600 -0.410 0.000 1.048 418 E CA 2.427 58.292 56.400 -0.891 0.000 0.869 418 E CB -0.528 28.938 29.700 -0.390 0.000 0.773 418 E HN 0.467 nan 8.360 nan 0.000 0.466 419 L N 1.169 122.268 121.223 -0.206 0.000 1.990 419 L HA -0.277 4.063 4.340 0.000 0.000 0.213 419 L C 2.598 179.399 176.870 -0.116 0.000 1.072 419 L CA 2.550 57.319 54.840 -0.117 0.000 0.755 419 L CB -0.932 41.089 42.059 -0.064 0.000 0.889 419 L HN 0.280 nan 8.230 nan 0.000 0.432 420 Q N -0.197 119.534 119.800 -0.114 0.000 2.118 420 Q HA -0.255 4.085 4.340 0.000 0.000 0.211 420 Q C 2.043 177.997 176.000 -0.077 0.000 0.998 420 Q CA 2.688 58.438 55.803 -0.089 0.000 0.872 420 Q CB -0.802 27.890 28.738 -0.076 0.000 0.925 420 Q HN 0.653 nan 8.270 nan 0.000 0.414 421 L N 0.048 121.204 121.223 -0.111 0.000 2.083 421 L HA -0.170 4.170 4.340 0.000 0.000 0.209 421 L C 2.661 179.536 176.870 0.008 0.000 1.083 421 L CA 1.632 56.453 54.840 -0.030 0.000 0.752 421 L CB -0.849 41.108 42.059 -0.169 0.000 0.899 421 L HN 0.329 nan 8.230 nan 0.000 0.433 422 K N 1.170 121.531 120.400 -0.065 0.000 1.965 422 K HA -0.202 4.118 4.320 0.000 0.000 0.218 422 K C 2.195 178.768 176.600 -0.044 0.000 1.048 422 K CA 1.522 57.785 56.287 -0.040 0.000 0.960 422 K CB -0.406 32.064 32.500 -0.050 0.000 0.732 422 K HN 0.060 nan 8.250 nan 0.000 0.444 423 L N 1.907 123.092 121.223 -0.063 0.000 2.017 423 L HA -0.347 3.993 4.340 0.000 0.000 0.234 423 L C 2.630 179.422 176.870 -0.130 0.000 1.097 423 L CA 2.367 57.158 54.840 -0.081 0.000 0.816 423 L CB -1.097 40.914 42.059 -0.079 0.000 0.914 423 L HN 0.441 nan 8.230 nan 0.000 0.444 424 N N -0.772 117.821 118.700 -0.177 0.000 2.205 424 N HA -0.169 4.571 4.740 0.000 0.000 0.186 424 N C 0.368 175.456 175.510 -0.704 0.000 1.015 424 N CA 1.390 54.200 53.050 -0.401 0.000 0.862 424 N CB -0.043 38.207 38.487 -0.396 0.000 0.986 424 N HN 0.540 nan 8.380 nan 0.000 0.429 425 H N -1.394 117.625 119.070 -0.085 0.000 2.386 425 H HA 0.331 4.887 4.556 0.000 0.000 0.232 425 H C -1.831 173.460 175.328 -0.062 0.000 1.416 425 H CA -1.424 54.578 56.048 -0.076 0.000 1.285 425 H CB 1.483 31.192 29.762 -0.089 0.000 1.625 425 H HN 0.175 nan 8.280 nan 0.000 0.521 426 P HA -0.234 nan 4.420 nan 0.000 0.217 426 P C 1.369 178.670 177.300 0.002 0.000 1.148 426 P CA 1.350 64.441 63.100 -0.014 0.000 0.828 426 P CB 0.529 32.207 31.700 -0.036 0.000 0.783 427 E N -0.760 119.445 120.200 0.010 0.000 2.042 427 E HA 0.003 4.353 4.350 0.000 0.000 0.189 427 E C 0.698 177.307 176.600 0.016 0.000 0.974 427 E CA 0.536 56.942 56.400 0.009 0.000 0.806 427 E CB -1.380 28.324 29.700 0.006 0.000 0.769 427 E HN 0.048 nan 8.360 nan 0.000 0.451 428 S N 2.249 117.970 115.700 0.034 0.000 3.068 428 S HA -0.015 4.455 4.470 0.000 0.000 0.358 428 S C 0.267 174.869 174.600 0.004 0.000 1.007 428 S CA 0.090 58.297 58.200 0.012 0.000 1.853 428 S CB -0.650 62.560 63.200 0.016 0.000 1.250 428 S HN 0.196 nan 8.310 nan 0.000 0.639 429 S N 2.119 117.819 115.700 -0.001 0.000 2.531 429 S HA 0.136 4.606 4.470 0.000 0.000 0.279 429 S C 0.926 175.530 174.600 0.007 0.000 1.305 429 S CA -0.206 57.998 58.200 0.007 0.000 1.058 429 S CB 0.219 63.422 63.200 0.004 0.000 0.899 429 S HN 0.718 nan 8.310 nan 0.000 0.493 430 Q N 2.315 122.133 119.800 0.030 0.000 2.393 430 Q HA -0.196 4.144 4.340 0.000 0.000 0.235 430 Q C 0.631 176.660 176.000 0.047 0.000 0.823 430 Q CA 0.868 56.700 55.803 0.049 0.000 1.284 430 Q CB -1.807 26.946 28.738 0.025 0.000 1.669 430 Q HN 0.761 nan 8.270 nan 0.000 0.597 431 L N -0.495 120.735 121.223 0.011 0.000 2.270 431 L HA -0.156 4.184 4.340 0.000 0.000 0.217 431 L C 1.470 178.359 176.870 0.031 0.000 1.107 431 L CA 2.239 57.049 54.840 -0.050 0.000 0.772 431 L CB -0.491 41.491 42.059 -0.128 0.000 0.902 431 L HN 0.509 nan 8.230 nan 0.000 0.439 432 F N 0.125 120.027 119.950 -0.080 0.000 1.999 432 F HA -0.071 4.456 4.527 0.000 0.000 0.293 432 F C 2.455 178.234 175.800 -0.034 0.000 1.173 432 F CA 1.255 59.224 58.000 -0.052 0.000 1.162 432 F CB -1.252 37.742 39.000 -0.010 0.000 0.981 432 F HN 0.141 nan 8.300 nan 0.000 0.479 433 A N 1.223 124.074 122.820 0.051 0.000 1.896 433 A HA -0.292 4.028 4.320 0.000 0.000 0.220 433 A C 2.300 179.867 177.584 -0.027 0.000 1.206 433 A CA 2.527 54.505 52.037 -0.099 0.000 0.647 433 A CB -0.901 18.066 19.000 -0.056 0.000 0.828 433 A HN 0.425 nan 8.150 nan 0.000 0.455 434 K N -0.829 119.571 120.400 -0.001 0.000 2.001 434 K HA -0.189 4.131 4.320 0.000 0.000 0.214 434 K C 1.951 178.541 176.600 -0.016 0.000 1.050 434 K CA 1.566 57.846 56.287 -0.012 0.000 0.934 434 K CB -1.185 31.291 32.500 -0.040 0.000 0.718 434 K HN 0.488 nan 8.250 nan 0.000 0.443 435 L N 1.611 122.794 121.223 -0.067 0.000 2.079 435 L HA -0.145 4.195 4.340 0.000 0.000 0.210 435 L C 2.144 178.985 176.870 -0.048 0.000 1.081 435 L CA 1.457 56.182 54.840 -0.191 0.000 0.752 435 L CB -0.562 41.285 42.059 -0.354 0.000 0.896 435 L HN 0.119 nan 8.230 nan 0.000 0.433 436 L N -0.971 120.306 121.223 0.090 0.000 2.141 436 L HA -0.168 4.172 4.340 0.000 0.000 0.209 436 L C 2.702 179.687 176.870 0.191 0.000 1.094 436 L CA 0.645 55.625 54.840 0.234 0.000 0.763 436 L CB -0.753 41.328 42.059 0.036 0.000 0.908 436 L HN 0.342 nan 8.230 nan 0.000 0.437 437 Q N 0.501 120.364 119.800 0.105 0.000 2.014 437 Q HA -0.224 4.116 4.340 0.000 0.000 0.207 437 Q C 2.083 178.181 176.000 0.164 0.000 0.993 437 Q CA 1.325 57.187 55.803 0.098 0.000 0.850 437 Q CB -0.574 28.204 28.738 0.067 0.000 0.916 437 Q HN 0.375 nan 8.270 nan 0.000 0.417 438 K N 0.642 121.185 120.400 0.238 0.000 2.304 438 K HA -0.145 4.175 4.320 0.000 0.000 0.204 438 K C 2.030 178.803 176.600 0.288 0.000 1.044 438 K CA 1.146 57.642 56.287 0.349 0.000 0.932 438 K CB -0.498 32.373 32.500 0.618 0.000 0.735 438 K HN 0.366 nan 8.250 nan 0.000 0.468 439 M N -0.135 119.657 119.600 0.321 0.000 2.195 439 M HA -0.194 4.286 4.480 0.000 0.000 0.260 439 M C 2.342 178.677 176.300 0.057 0.000 1.066 439 M CA 1.923 57.348 55.300 0.208 0.000 1.089 439 M CB -0.572 32.140 32.600 0.188 0.000 1.377 439 M HN 0.209 nan 8.290 nan 0.000 0.411 440 T N 0.039 114.625 114.554 0.053 0.000 2.643 440 T HA -0.151 4.199 4.350 0.000 0.000 0.256 440 T C 1.083 175.756 174.700 -0.045 0.000 1.061 440 T CA 2.137 64.236 62.100 -0.001 0.000 1.163 440 T CB -0.329 68.546 68.868 0.012 0.000 0.865 440 T HN 0.319 nan 8.240 nan 0.000 0.407 441 D N 1.198 121.588 120.400 -0.017 0.000 2.268 441 D HA -0.178 4.462 4.640 0.000 0.000 0.189 441 D C 2.076 178.213 176.300 -0.271 0.000 1.010 441 D CA 1.710 55.667 54.000 -0.072 0.000 0.862 441 D CB -0.662 40.175 40.800 0.060 0.000 0.943 441 D HN 0.358 nan 8.370 nan 0.000 0.451 442 L N 0.017 121.019 121.223 -0.369 0.000 2.089 442 L HA -0.230 4.110 4.340 0.000 0.000 0.213 442 L C 2.595 179.234 176.870 -0.385 0.000 1.079 442 L CA 1.312 55.834 54.840 -0.530 0.000 0.758 442 L CB -0.303 41.537 42.059 -0.365 0.000 0.891 442 L HN 0.107 nan 8.230 nan 0.000 0.433 443 R N -0.557 119.803 120.500 -0.234 0.000 2.075 443 R HA -0.133 4.207 4.340 0.000 0.000 0.232 443 R C 2.283 178.463 176.300 -0.199 0.000 1.126 443 R CA 0.941 56.930 56.100 -0.185 0.000 0.963 443 R CB -0.375 29.856 30.300 -0.115 0.000 0.858 443 R HN 0.462 nan 8.270 nan 0.000 0.435 444 Q N 1.065 120.754 119.800 -0.184 0.000 1.967 444 Q HA -0.192 4.148 4.340 0.000 0.000 0.210 444 Q C 2.350 178.222 176.000 -0.214 0.000 1.005 444 Q CA 1.724 57.431 55.803 -0.158 0.000 0.862 444 Q CB -0.923 27.739 28.738 -0.127 0.000 0.939 444 Q HN 0.395 nan 8.270 nan 0.000 0.417 445 I N 0.520 120.907 120.570 -0.304 0.000 2.074 445 I HA -0.340 3.830 4.170 0.000 0.000 0.238 445 I C 2.425 178.264 176.117 -0.463 0.000 1.037 445 I CA 1.504 62.554 61.300 -0.416 0.000 1.301 445 I CB -1.249 36.357 38.000 -0.656 0.000 1.016 445 I HN -0.022 nan 8.210 nan 0.000 0.400 446 V N 1.651 121.231 119.914 -0.557 0.000 2.232 446 V HA -0.420 3.700 4.120 0.000 0.000 0.254 446 V C 2.802 178.788 176.094 -0.180 0.000 1.058 446 V CA 3.445 65.520 62.300 -0.376 0.000 1.048 446 V CB -1.766 29.922 31.823 -0.225 0.000 0.668 446 V HN 0.757 nan 8.190 nan 0.000 0.462 447 T N -1.207 113.268 114.554 -0.133 0.000 2.653 447 T HA -0.310 4.040 4.350 0.000 0.000 0.268 447 T C 1.607 176.270 174.700 -0.063 0.000 1.035 447 T CA 2.062 64.118 62.100 -0.072 0.000 1.154 447 T CB -0.698 68.131 68.868 -0.066 0.000 0.862 447 T HN 0.683 nan 8.240 nan 0.000 0.441 448 E N 0.285 120.425 120.200 -0.101 0.000 2.110 448 E HA -0.206 4.144 4.350 0.000 0.000 0.193 448 E C 2.177 178.741 176.600 -0.060 0.000 0.988 448 E CA 1.322 57.657 56.400 -0.109 0.000 0.804 448 E CB -0.363 29.238 29.700 -0.165 0.000 0.745 448 E HN 0.803 nan 8.360 nan 0.000 0.458 449 H N 0.524 119.524 119.070 -0.116 0.000 2.333 449 H HA -0.071 4.485 4.556 0.000 0.000 0.302 449 H C 2.239 177.690 175.328 0.206 0.000 1.075 449 H CA 1.028 57.170 56.048 0.158 0.000 1.348 449 H CB 0.230 30.128 29.762 0.227 0.000 1.393 449 H HN -0.045 nan 8.280 nan 0.000 0.509 450 V N 2.057 121.961 119.914 -0.017 0.000 2.278 450 V HA -0.368 3.752 4.120 0.000 0.000 0.251 450 V C 2.710 178.798 176.094 -0.009 0.000 1.062 450 V CA 2.490 64.754 62.300 -0.061 0.000 1.038 450 V CB -0.749 31.069 31.823 -0.008 0.000 0.646 450 V HN 0.679 nan 8.190 nan 0.000 0.447 451 Q N -0.440 119.367 119.800 0.012 0.000 2.230 451 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 451 Q C 1.827 177.850 176.000 0.037 0.000 0.963 451 Q CA 1.480 57.289 55.803 0.010 0.000 0.866 451 Q CB -0.227 28.505 28.738 -0.011 0.000 0.931 451 Q HN 0.568 nan 8.270 nan 0.000 0.452 452 L N 0.349 121.643 121.223 0.117 0.000 2.607 452 L HA 0.208 4.548 4.340 0.000 0.000 0.228 452 L C 1.690 178.745 176.870 0.309 0.000 1.123 452 L CA -0.073 54.899 54.840 0.220 0.000 0.890 452 L CB 0.247 42.476 42.059 0.283 0.000 1.103 452 L HN 0.260 nan 8.230 nan 0.000 0.468 453 L N -1.189 120.150 121.223 0.192 0.000 2.513 453 L HA 0.026 4.366 4.340 0.000 0.000 0.222 453 L C 2.405 179.247 176.870 -0.047 0.000 1.096 453 L CA 0.261 55.149 54.840 0.081 0.000 0.857 453 L CB 0.130 42.115 42.059 -0.123 0.000 1.026 453 L HN 0.266 nan 8.230 nan 0.000 0.469 454 Q N -0.242 119.538 119.800 -0.032 0.000 1.890 454 Q HA -0.159 4.181 4.340 0.000 0.000 0.208 454 Q C 2.137 178.102 176.000 -0.057 0.000 0.982 454 Q CA 2.013 57.788 55.803 -0.046 0.000 0.856 454 Q CB -0.683 28.039 28.738 -0.026 0.000 0.915 454 Q HN 0.330 nan 8.270 nan 0.000 0.427 455 V N 1.937 121.819 119.914 -0.052 0.000 2.248 455 V HA -0.370 3.750 4.120 0.000 0.000 0.254 455 V C 2.431 178.454 176.094 -0.117 0.000 1.050 455 V CA 2.593 64.843 62.300 -0.082 0.000 1.063 455 V CB -1.189 30.576 31.823 -0.097 0.000 0.688 455 V HN 0.377 nan 8.190 nan 0.000 0.474 456 I N -0.231 120.235 120.570 -0.173 0.000 2.358 456 I HA -0.348 3.822 4.170 0.000 0.000 0.257 456 I C 2.442 178.474 176.117 -0.143 0.000 1.123 456 I CA 2.161 63.328 61.300 -0.223 0.000 1.393 456 I CB -0.453 37.304 38.000 -0.405 0.000 1.073 456 I HN 0.358 nan 8.210 nan 0.000 0.437 457 K N 2.010 122.348 120.400 -0.103 0.000 1.975 457 K HA -0.152 4.168 4.320 0.000 0.000 0.210 457 K C 1.905 178.475 176.600 -0.051 0.000 1.041 457 K CA 1.628 57.876 56.287 -0.066 0.000 0.942 457 K CB -0.152 32.314 32.500 -0.056 0.000 0.729 457 K HN 0.336 nan 8.250 nan 0.000 0.439 458 K N -0.063 120.308 120.400 -0.049 0.000 2.525 458 K HA -0.010 4.310 4.320 0.000 0.000 0.192 458 K C 1.446 178.020 176.600 -0.043 0.000 1.029 458 K CA 1.386 57.650 56.287 -0.038 0.000 1.029 458 K CB 0.008 32.488 32.500 -0.032 0.000 0.814 458 K HN 0.329 nan 8.250 nan 0.000 0.503 459 T N -1.456 113.063 114.554 -0.059 0.000 2.901 459 T HA -0.007 4.343 4.350 0.000 0.000 0.252 459 T C 0.453 175.124 174.700 -0.047 0.000 1.035 459 T CA 0.221 62.284 62.100 -0.061 0.000 1.142 459 T CB -0.084 68.728 68.868 -0.092 0.000 0.869 459 T HN 0.111 nan 8.240 nan 0.000 0.442 460 E N 2.262 122.431 120.200 -0.051 0.000 2.173 460 E HA 0.331 4.681 4.350 0.000 0.000 0.249 460 E C 1.064 177.649 176.600 -0.025 0.000 0.923 460 E CA -0.146 56.234 56.400 -0.034 0.000 0.754 460 E CB 1.173 30.852 29.700 -0.036 0.000 1.177 460 E HN 0.534 nan 8.360 nan 0.000 0.430 461 T N -0.634 113.909 114.554 -0.017 0.000 2.962 461 T HA -0.198 4.152 4.350 0.000 0.000 0.270 461 T C 1.297 175.997 174.700 -0.001 0.000 1.088 461 T CA 1.384 63.478 62.100 -0.010 0.000 1.127 461 T CB 0.041 68.904 68.868 -0.009 0.000 0.883 461 T HN 0.421 nan 8.240 nan 0.000 0.493 462 D N 0.901 121.302 120.400 0.002 0.000 2.240 462 D HA -0.024 4.616 4.640 0.000 0.000 0.206 462 D C 1.188 177.500 176.300 0.019 0.000 0.963 462 D CA -0.092 53.915 54.000 0.010 0.000 0.863 462 D CB -0.583 40.223 40.800 0.010 0.000 0.973 462 D HN 0.446 nan 8.370 nan 0.000 0.501 463 M N 2.854 122.464 119.600 0.017 0.000 2.487 463 M HA -0.021 4.459 4.480 0.000 0.000 0.398 463 M C 0.050 176.379 176.300 0.048 0.000 1.685 463 M CA -0.491 54.830 55.300 0.035 0.000 0.988 463 M CB -0.063 32.549 32.600 0.020 0.000 2.129 463 M HN 0.081 nan 8.290 nan 0.000 0.485 464 S N 4.599 120.339 115.700 0.066 0.000 2.681 464 S HA 0.687 5.157 4.470 0.000 0.000 0.270 464 S C -0.340 174.319 174.600 0.098 0.000 1.209 464 S CA -1.006 57.236 58.200 0.070 0.000 0.988 464 S CB 1.260 64.502 63.200 0.071 0.000 1.006 464 S HN 0.888 nan 8.310 nan 0.000 0.558 465 L N 2.152 123.434 121.223 0.100 0.000 2.470 465 L HA 0.297 4.637 4.340 0.000 0.000 0.256 465 L C -0.076 176.893 176.870 0.165 0.000 1.357 465 L CA -0.174 54.748 54.840 0.136 0.000 0.902 465 L CB 0.498 42.624 42.059 0.113 0.000 1.121 465 L HN 1.033 nan 8.230 nan 0.000 0.507 466 H N 3.653 122.755 119.070 0.055 0.000 3.167 466 H HA -0.182 4.374 4.556 0.000 0.000 0.296 466 H C -1.706 173.635 175.328 0.022 0.000 0.939 466 H CA 0.628 56.692 56.048 0.026 0.000 1.335 466 H CB 0.541 30.299 29.762 -0.007 0.000 1.198 466 H HN 0.397 nan 8.280 nan 0.000 0.584 467 P HA -0.314 nan 4.420 nan 0.000 0.214 467 P C 2.058 179.319 177.300 -0.065 0.000 0.989 467 P CA 2.552 65.431 63.100 -0.369 0.000 1.008 467 P CB -0.064 31.270 31.700 -0.611 0.000 0.747 468 L N -2.402 118.880 121.223 0.098 0.000 1.957 468 L HA -0.283 4.057 4.340 0.000 0.000 0.228 468 L C 2.573 179.508 176.870 0.108 0.000 1.086 468 L CA 1.702 56.633 54.840 0.150 0.000 0.796 468 L CB -1.480 40.691 42.059 0.188 0.000 0.900 468 L HN -0.032 nan 8.230 nan 0.000 0.439 469 L N -0.597 120.737 121.223 0.185 0.000 2.030 469 L HA -0.351 3.989 4.340 0.000 0.000 0.222 469 L C 2.676 179.703 176.870 0.262 0.000 1.082 469 L CA 2.155 57.103 54.840 0.181 0.000 0.785 469 L CB -0.787 41.474 42.059 0.337 0.000 0.895 469 L HN 0.319 nan 8.230 nan 0.000 0.439 470 Q N -0.320 119.622 119.800 0.237 0.000 2.047 470 Q HA -0.312 4.028 4.340 0.000 0.000 0.211 470 Q C 2.266 178.342 176.000 0.127 0.000 1.005 470 Q CA 2.419 58.337 55.803 0.191 0.000 0.866 470 Q CB -0.321 28.474 28.738 0.096 0.000 0.938 470 Q HN 0.539 nan 8.270 nan 0.000 0.414 471 E N -0.413 119.815 120.200 0.048 0.000 2.130 471 E HA -0.197 4.153 4.350 0.000 0.000 0.196 471 E C 1.577 178.140 176.600 -0.061 0.000 0.998 471 E CA 1.524 57.919 56.400 -0.007 0.000 0.806 471 E CB -0.302 29.384 29.700 -0.024 0.000 0.738 471 E HN 0.715 nan 8.360 nan 0.000 0.459 472 I N -1.913 118.590 120.570 -0.111 0.000 3.812 472 I HA 0.124 4.294 4.170 0.000 0.000 0.320 472 I C -0.449 175.500 176.117 -0.280 0.000 1.276 472 I CA -0.234 60.918 61.300 -0.248 0.000 1.164 472 I CB 0.030 37.821 38.000 -0.347 0.000 1.009 472 I HN -0.129 nan 8.210 nan 0.000 0.431 473 Y N 2.183 122.477 120.300 -0.011 0.000 2.328 473 Y HA 0.700 5.250 4.550 0.000 0.000 0.337 473 Y C -0.189 175.709 175.900 -0.002 0.000 0.966 473 Y CA -1.003 57.115 58.100 0.031 0.000 1.136 473 Y CB 1.481 39.974 38.460 0.055 0.000 1.170 473 Y HN 0.076 nan 8.280 nan 0.000 0.470 474 K N 2.204 122.722 120.400 0.197 0.000 2.584 474 K HA 0.265 4.585 4.320 0.000 0.000 0.260 474 K C -1.172 175.504 176.600 0.127 0.000 0.949 474 K CA -0.377 55.978 56.287 0.113 0.000 0.888 474 K CB 1.057 33.583 32.500 0.044 0.000 1.330 474 K HN 0.523 nan 8.250 nan 0.000 0.432 475 D N 1.911 122.369 120.400 0.097 0.000 2.046 475 D HA 0.225 4.865 4.640 0.000 0.000 0.249 475 D C 0.406 176.765 176.300 0.098 0.000 1.228 475 D CA 0.831 54.879 54.000 0.081 0.000 0.956 475 D CB 0.152 40.980 40.800 0.046 0.000 1.278 475 D HN 0.572 nan 8.370 nan 0.000 0.528 476 L N 0.000 121.262 121.223 0.065 0.000 2.949 476 L HA 0.000 4.340 4.340 0.000 0.000 0.249 476 L CA 0.000 54.874 54.840 0.057 0.000 0.813 476 L CB 0.000 42.097 42.059 0.063 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502