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 2vv0_1_A DATA FIRST_RESID 203 DATA SEQUENCE ALNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDXX XXXXXXXXXX XXKEVAIRIF QGCQFRSVEA VQEITEYAKS DATA SEQUENCE IPGFVNLDLN DQVTLLKYGV HEIIYTMLAS LMNKDGVLIS EGQGFMTREF DATA SEQUENCE LKSLRKPFGD FMEPKFEFAV KFNALELDDS DLAIFIAVII LSGDRPGLLN DATA SEQUENCE VKPIEDIQDN LLQALELQLK LNHPESSQLF AKLLQKMTDL RQIVTEHVQL DATA SEQUENCE LQVIKKTETD MSLHPLLQEI YKD 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 203 A HA 0.000 nan 4.320 nan 0.000 0.244 203 A C 0.000 177.580 177.584 -0.007 0.000 1.274 203 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 203 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 204 L N 2.709 123.928 121.223 -0.006 0.000 2.385 204 L HA 0.331 4.673 4.340 0.004 0.000 0.285 204 L C 0.673 177.540 176.870 -0.005 0.000 1.125 204 L CA 0.035 54.871 54.840 -0.006 0.000 0.890 204 L CB -0.303 41.752 42.059 -0.005 0.000 1.251 204 L HN 0.652 nan 8.230 nan 0.000 0.445 205 N N 4.255 122.952 118.700 -0.005 0.000 2.260 205 N HA 0.106 4.849 4.740 0.004 0.000 0.230 205 N C -2.045 173.463 175.510 -0.003 0.000 1.323 205 N CA -0.788 52.260 53.050 -0.004 0.000 0.897 205 N CB -0.065 38.419 38.487 -0.004 0.000 1.146 205 N HN 0.223 nan 8.380 nan 0.000 0.460 206 P HA -0.108 nan 4.420 nan 0.000 0.222 206 P C 0.917 178.217 177.300 -0.001 0.000 1.153 206 P CA 0.998 64.098 63.100 -0.001 0.000 0.798 206 P CB 0.079 31.779 31.700 -0.000 0.000 0.796 207 E N 0.161 120.360 120.200 -0.002 0.000 2.028 207 E HA -0.150 4.202 4.350 0.004 0.000 0.191 207 E C 1.980 178.578 176.600 -0.003 0.000 0.988 207 E CA 1.837 58.236 56.400 -0.002 0.000 0.799 207 E CB -0.239 29.459 29.700 -0.003 0.000 0.755 207 E HN 0.201 nan 8.360 nan 0.000 0.447 208 S N 0.696 116.393 115.700 -0.006 0.000 2.382 208 S HA -0.124 4.348 4.470 0.004 0.000 0.228 208 S C 2.220 176.818 174.600 -0.003 0.000 1.027 208 S CA 1.058 59.253 58.200 -0.009 0.000 0.991 208 S CB -0.404 62.788 63.200 -0.013 0.000 0.823 208 S HN 0.383 nan 8.310 nan 0.000 0.469 209 A N 2.147 124.966 122.820 -0.001 0.000 1.978 209 A HA -0.171 4.152 4.320 0.004 0.000 0.220 209 A C 2.028 179.617 177.584 0.008 0.000 1.170 209 A CA 1.763 53.802 52.037 0.004 0.000 0.636 209 A CB -0.825 18.177 19.000 0.004 0.000 0.810 209 A HN 0.535 nan 8.150 nan 0.000 0.448 210 D N -0.150 120.253 120.400 0.006 0.000 2.117 210 D HA -0.074 4.568 4.640 0.004 0.000 0.198 210 D C 1.959 178.267 176.300 0.014 0.000 0.982 210 D CA 1.004 55.008 54.000 0.008 0.000 0.828 210 D CB -0.169 40.634 40.800 0.004 0.000 0.967 210 D HN 0.475 nan 8.370 nan 0.000 0.464 211 L N 0.712 121.942 121.223 0.012 0.000 2.083 211 L HA -0.138 4.204 4.340 0.004 0.000 0.209 211 L C 2.535 179.422 176.870 0.027 0.000 1.083 211 L CA 0.805 55.655 54.840 0.017 0.000 0.752 211 L CB -0.216 41.844 42.059 0.002 0.000 0.899 211 L HN -0.096 nan 8.230 nan 0.000 0.433 212 R N 0.287 120.800 120.500 0.022 0.000 2.081 212 R HA -0.069 4.273 4.340 0.004 0.000 0.235 212 R C 2.337 178.669 176.300 0.053 0.000 1.131 212 R CA 1.434 57.552 56.100 0.031 0.000 0.960 212 R CB -1.064 29.248 30.300 0.021 0.000 0.856 212 R HN 0.349 nan 8.270 nan 0.000 0.436 213 A N 1.257 124.105 122.820 0.048 0.000 1.933 213 A HA -0.145 4.178 4.320 0.004 0.000 0.218 213 A C 2.198 179.837 177.584 0.093 0.000 1.175 213 A CA 1.188 53.262 52.037 0.060 0.000 0.628 213 A CB -0.500 18.521 19.000 0.035 0.000 0.814 213 A HN 0.214 nan 8.150 nan 0.000 0.444 214 L N -0.344 120.927 121.223 0.081 0.000 2.056 214 L HA -0.005 4.337 4.340 0.004 0.000 0.207 214 L C 2.673 179.642 176.870 0.165 0.000 1.078 214 L CA 2.041 56.950 54.840 0.116 0.000 0.749 214 L CB -0.844 41.263 42.059 0.080 0.000 0.901 214 L HN 0.342 nan 8.230 nan 0.000 0.433 215 A N -0.439 122.454 122.820 0.121 0.000 1.883 215 A HA -0.256 4.066 4.320 0.004 0.000 0.217 215 A C 2.334 180.015 177.584 0.161 0.000 1.186 215 A CA 2.118 54.225 52.037 0.117 0.000 0.624 215 A CB -0.536 18.503 19.000 0.065 0.000 0.822 215 A HN 0.509 nan 8.150 nan 0.000 0.444 216 K N -1.554 118.943 120.400 0.161 0.000 2.097 216 K HA -0.182 4.140 4.320 0.004 0.000 0.206 216 K C 2.077 178.804 176.600 0.212 0.000 1.049 216 K CA 1.587 57.991 56.287 0.195 0.000 0.933 216 K CB -0.335 32.254 32.500 0.148 0.000 0.717 216 K HN 0.773 nan 8.250 nan 0.000 0.442 217 H N 1.120 120.260 119.070 0.116 0.000 2.353 217 H HA -0.045 4.514 4.556 0.005 0.000 0.300 217 H C 1.785 177.198 175.328 0.142 0.000 1.090 217 H CA 1.527 57.635 56.048 0.099 0.000 1.327 217 H CB -0.128 29.672 29.762 0.064 0.000 1.383 217 H HN 0.030 nan 8.280 nan 0.000 0.508 218 L N -0.866 120.413 121.223 0.093 0.000 2.056 218 L HA -0.157 4.185 4.340 0.004 0.000 0.207 218 L C 2.246 179.303 176.870 0.311 0.000 1.078 218 L CA 1.188 56.117 54.840 0.148 0.000 0.749 218 L CB -0.605 41.612 42.059 0.263 0.000 0.901 218 L HN 0.328 nan 8.230 nan 0.000 0.433 219 Y N 1.154 121.521 120.300 0.111 0.000 2.224 219 Y HA -0.296 4.251 4.550 -0.006 0.000 0.289 219 Y C 2.197 178.193 175.900 0.161 0.000 1.146 219 Y CA 1.644 59.806 58.100 0.102 0.000 1.182 219 Y CB -0.476 38.008 38.460 0.041 0.000 0.983 219 Y HN 0.257 nan 8.280 nan 0.000 0.524 220 D N -1.008 119.424 120.400 0.052 0.000 2.117 220 D HA -0.149 4.494 4.640 0.004 0.000 0.197 220 D C 2.087 178.363 176.300 -0.040 0.000 0.987 220 D CA 1.813 55.762 54.000 -0.084 0.000 0.829 220 D CB -0.005 40.765 40.800 -0.049 0.000 0.961 220 D HN 0.316 nan 8.370 nan 0.000 0.460 221 S N -1.237 114.461 115.700 -0.004 0.000 2.436 221 S HA -0.089 4.383 4.470 0.004 0.000 0.228 221 S C 1.599 176.333 174.600 0.224 0.000 1.014 221 S CA 0.250 58.471 58.200 0.034 0.000 0.950 221 S CB -0.390 62.761 63.200 -0.082 0.000 0.784 221 S HN 0.435 nan 8.310 nan 0.000 0.504 222 Y N 2.397 122.829 120.300 0.219 0.000 2.163 222 Y HA -0.082 4.468 4.550 0.000 0.000 0.288 222 Y C 1.923 177.902 175.900 0.132 0.000 1.136 222 Y CA 1.258 59.475 58.100 0.194 0.000 1.147 222 Y CB -0.223 38.385 38.460 0.248 0.000 0.987 222 Y HN 0.085 nan 8.280 nan 0.000 0.509 223 I N 0.970 121.662 120.570 0.203 0.000 2.286 223 I HA -0.274 3.898 4.170 0.004 0.000 0.248 223 I C 1.933 178.013 176.117 -0.061 0.000 1.115 223 I CA 1.618 62.934 61.300 0.026 0.000 1.392 223 I CB -1.158 36.763 38.000 -0.132 0.000 1.065 223 I HN 0.321 nan 8.210 nan 0.000 0.418 224 K N 0.087 120.441 120.400 -0.077 0.000 2.366 224 K HA 0.024 4.346 4.320 0.004 0.000 0.198 224 K C 1.893 178.385 176.600 -0.180 0.000 1.044 224 K CA 0.771 56.995 56.287 -0.105 0.000 0.973 224 K CB 0.112 32.563 32.500 -0.082 0.000 0.767 224 K HN 0.169 nan 8.250 nan 0.000 0.475 225 S N -0.086 115.421 115.700 -0.320 0.000 2.505 225 S HA 0.181 4.653 4.470 0.004 0.000 0.216 225 S C -0.201 173.939 174.600 -0.767 0.000 1.018 225 S CA -0.104 57.751 58.200 -0.575 0.000 0.911 225 S CB 0.310 63.047 63.200 -0.771 0.000 0.818 225 S HN 0.049 nan 8.310 nan 0.000 0.497 226 F N 2.765 122.561 119.950 -0.258 0.000 2.382 226 F HA 0.406 4.934 4.527 0.002 0.000 0.361 226 F C -1.659 174.021 175.800 -0.200 0.000 1.109 226 F CA -2.633 55.192 58.000 -0.293 0.000 1.031 226 F CB 1.079 39.764 39.000 -0.525 0.000 1.234 226 F HN -0.086 nan 8.300 nan 0.000 0.445 227 P HA -0.147 nan 4.420 nan 0.000 0.219 227 P C 0.225 177.539 177.300 0.023 0.000 1.146 227 P CA 1.049 64.153 63.100 0.006 0.000 0.808 227 P CB 0.805 32.506 31.700 0.002 0.000 0.779 228 L N 1.144 122.384 121.223 0.028 0.000 2.384 228 L HA 0.325 4.667 4.340 0.004 0.000 0.261 228 L C 0.248 177.129 176.870 0.018 0.000 1.024 228 L CA -0.672 54.185 54.840 0.028 0.000 0.899 228 L CB 0.714 42.791 42.059 0.029 0.000 1.243 228 L HN -0.134 nan 8.230 nan 0.000 0.449 229 T N -0.429 114.155 114.554 0.051 0.000 2.766 229 T HA 0.144 4.496 4.350 0.004 0.000 0.295 229 T C 1.126 175.892 174.700 0.111 0.000 1.024 229 T CA -0.037 62.127 62.100 0.107 0.000 1.018 229 T CB 0.849 69.842 68.868 0.208 0.000 1.002 229 T HN 0.637 nan 8.240 nan 0.000 0.532 230 K N 0.373 120.865 120.400 0.154 0.000 2.097 230 K HA -0.075 4.247 4.320 0.004 0.000 0.206 230 K C 2.468 179.127 176.600 0.098 0.000 1.049 230 K CA 1.165 57.520 56.287 0.114 0.000 0.933 230 K CB -0.861 31.711 32.500 0.120 0.000 0.717 230 K HN 0.725 nan 8.250 nan 0.000 0.442 231 A N 1.732 124.622 122.820 0.118 0.000 1.865 231 A HA -0.244 4.078 4.320 0.004 0.000 0.217 231 A C 2.083 179.711 177.584 0.074 0.000 1.191 231 A CA 2.002 54.095 52.037 0.093 0.000 0.623 231 A CB -0.580 18.489 19.000 0.114 0.000 0.826 231 A HN 0.395 nan 8.150 nan 0.000 0.444 232 K N -0.529 119.918 120.400 0.078 0.000 2.057 232 K HA -0.080 4.242 4.320 0.004 0.000 0.207 232 K C 2.211 178.844 176.600 0.054 0.000 1.049 232 K CA 1.180 57.503 56.287 0.060 0.000 0.931 232 K CB -0.352 32.183 32.500 0.058 0.000 0.714 232 K HN 0.377 nan 8.250 nan 0.000 0.440 233 A N 1.425 124.282 122.820 0.062 0.000 1.873 233 A HA -0.210 4.112 4.320 0.004 0.000 0.218 233 A C 2.118 179.734 177.584 0.053 0.000 1.193 233 A CA 1.743 53.818 52.037 0.063 0.000 0.629 233 A CB -0.554 18.488 19.000 0.071 0.000 0.826 233 A HN 0.221 nan 8.150 nan 0.000 0.447 234 R N -0.282 120.248 120.500 0.050 0.000 2.091 234 R HA -0.027 4.315 4.340 0.004 0.000 0.238 234 R C 2.379 178.691 176.300 0.019 0.000 1.136 234 R CA 1.603 57.724 56.100 0.035 0.000 0.959 234 R CB -1.173 29.148 30.300 0.035 0.000 0.856 234 R HN 0.517 nan 8.270 nan 0.000 0.437 235 A N 0.170 123.004 122.820 0.024 0.000 1.933 235 A HA -0.123 4.199 4.320 0.004 0.000 0.218 235 A C 2.212 179.799 177.584 0.004 0.000 1.175 235 A CA 1.448 53.493 52.037 0.014 0.000 0.628 235 A CB -0.543 18.470 19.000 0.022 0.000 0.814 235 A HN 0.269 nan 8.150 nan 0.000 0.444 236 I N -0.592 119.984 120.570 0.010 0.000 2.233 236 I HA -0.206 3.966 4.170 0.004 0.000 0.243 236 I C 2.286 178.378 176.117 -0.042 0.000 1.093 236 I CA 0.970 62.268 61.300 -0.003 0.000 1.380 236 I CB -0.353 37.660 38.000 0.021 0.000 1.067 236 I HN 0.255 nan 8.210 nan 0.000 0.413 237 L N 0.394 121.593 121.223 -0.040 0.000 2.187 237 L HA -0.147 4.195 4.340 0.004 0.000 0.213 237 L C 1.496 178.305 176.870 -0.102 0.000 1.100 237 L CA 1.454 56.237 54.840 -0.096 0.000 0.765 237 L CB -0.734 41.306 42.059 -0.032 0.000 0.904 237 L HN 0.433 nan 8.230 nan 0.000 0.437 238 T N -3.355 111.165 114.554 -0.057 0.000 3.278 238 T HA 0.397 4.749 4.350 0.004 0.000 0.246 238 T C 1.187 175.860 174.700 -0.045 0.000 1.281 238 T CA 0.014 62.084 62.100 -0.050 0.000 1.281 238 T CB 0.451 69.303 68.868 -0.027 0.000 1.064 238 T HN 0.378 nan 8.240 nan 0.000 0.628 239 G N 2.200 110.964 108.800 -0.059 0.000 2.327 239 G HA2 -0.376 3.586 3.960 0.004 0.000 0.297 239 G HA3 -0.376 3.586 3.960 0.004 0.000 0.297 239 G C 0.615 175.498 174.900 -0.029 0.000 0.994 239 G CA 0.705 45.776 45.100 -0.048 0.000 0.735 239 G HN 0.658 nan 8.290 nan 0.000 0.518 240 K N 1.213 121.599 120.400 -0.022 0.000 3.387 240 K HA 0.203 4.525 4.320 0.004 0.000 0.300 240 K C 0.752 177.348 176.600 -0.007 0.000 0.980 240 K CA 1.006 57.286 56.287 -0.012 0.000 1.098 240 K CB -0.590 31.907 32.500 -0.006 0.000 1.227 240 K HN 0.738 nan 8.250 nan 0.000 0.367 241 T N -5.640 108.908 114.554 -0.010 0.000 2.632 241 T HA 0.030 4.382 4.350 0.004 0.000 0.290 241 T C 0.298 174.995 174.700 -0.006 0.000 1.899 241 T CA -0.461 61.636 62.100 -0.005 0.000 0.946 241 T CB 1.252 70.120 68.868 -0.000 0.000 2.024 241 T HN -0.037 nan 8.240 nan 0.000 0.471 242 T N -2.145 112.409 114.554 -0.000 0.000 3.092 242 T HA 0.201 4.553 4.350 0.004 0.000 0.273 242 T C 0.426 175.131 174.700 0.008 0.000 0.898 242 T CA 0.898 62.999 62.100 0.001 0.000 0.868 242 T CB 0.059 68.928 68.868 0.001 0.000 1.228 242 T HN 0.772 nan 8.240 nan 0.000 0.555 243 D N 1.497 121.903 120.400 0.010 0.000 2.417 243 D HA 0.071 4.713 4.640 0.004 0.000 0.207 243 D C 1.136 177.448 176.300 0.020 0.000 1.075 243 D CA -0.022 53.987 54.000 0.015 0.000 0.851 243 D CB 0.074 40.882 40.800 0.013 0.000 0.976 243 D HN 0.544 nan 8.370 nan 0.000 0.505 244 K N 0.726 121.137 120.400 0.018 0.000 2.564 244 K HA 0.281 4.603 4.320 0.004 0.000 0.205 244 K C -0.043 176.570 176.600 0.022 0.000 1.053 244 K CA -0.431 55.870 56.287 0.023 0.000 1.072 244 K CB 0.779 33.292 32.500 0.022 0.000 0.822 244 K HN -0.203 nan 8.250 nan 0.000 0.497 245 S N 4.188 119.899 115.700 0.018 0.000 2.548 245 S HA 0.269 4.741 4.470 0.004 0.000 0.277 245 S C -1.832 172.793 174.600 0.041 0.000 1.315 245 S CA -0.765 57.440 58.200 0.008 0.000 1.050 245 S CB 0.650 63.849 63.200 -0.003 0.000 0.918 245 S HN 0.305 nan 8.310 nan 0.000 0.497 246 P HA 0.374 nan 4.420 nan 0.000 0.282 246 P C -0.881 176.505 177.300 0.144 0.000 1.259 246 P CA -0.664 62.502 63.100 0.110 0.000 0.826 246 P CB 0.598 32.371 31.700 0.121 0.000 1.064 247 F N 1.619 121.615 119.950 0.077 0.000 2.399 247 F HA 0.327 4.856 4.527 0.003 0.000 0.342 247 F C -0.502 175.379 175.800 0.135 0.000 1.106 247 F CA -0.168 57.880 58.000 0.081 0.000 1.196 247 F CB 0.858 39.895 39.000 0.063 0.000 1.163 247 F HN 0.010 nan 8.300 nan 0.000 0.547 248 V N 6.974 126.539 119.914 -0.581 0.000 2.547 248 V HA 0.406 4.528 4.120 0.004 0.000 0.299 248 V C -0.059 175.912 176.094 -0.205 0.000 1.040 248 V CA -0.833 61.358 62.300 -0.181 0.000 0.913 248 V CB 1.677 33.457 31.823 -0.071 0.000 0.992 248 V HN 0.570 nan 8.190 nan 0.000 0.449 249 I N 5.035 125.622 120.570 0.028 0.000 2.410 249 I HA 0.354 4.526 4.170 0.004 0.000 0.286 249 I C -0.206 175.838 176.117 -0.122 0.000 1.009 249 I CA -0.346 60.899 61.300 -0.093 0.000 1.111 249 I CB 1.346 39.241 38.000 -0.175 0.000 1.262 249 I HN 0.890 nan 8.210 nan 0.000 0.443 250 Y N 2.983 123.082 120.300 -0.336 0.000 2.540 250 Y HA 0.418 4.970 4.550 0.004 0.000 0.257 250 Y C -0.384 175.462 175.900 -0.090 0.000 1.090 250 Y CA -0.996 57.000 58.100 -0.174 0.000 1.242 250 Y CB -0.140 38.287 38.460 -0.054 0.000 1.325 250 Y HN 0.518 nan 8.280 nan 0.000 0.544 251 D N -1.635 118.302 120.400 -0.772 0.000 2.664 251 D HA 0.236 4.878 4.640 0.004 0.000 0.292 251 D C 0.744 176.877 176.300 -0.278 0.000 1.214 251 D CA -0.773 53.029 54.000 -0.329 0.000 0.932 251 D CB 0.693 41.234 40.800 -0.432 0.000 1.420 251 D HN -0.097 nan 8.370 nan 0.000 0.471 252 M N 0.678 120.319 119.600 0.068 0.000 2.117 252 M HA -0.013 4.470 4.480 0.004 0.000 0.262 252 M C 1.463 177.737 176.300 -0.042 0.000 1.065 252 M CA 1.936 57.295 55.300 0.097 0.000 1.114 252 M CB -1.064 31.599 32.600 0.105 0.000 1.361 252 M HN 0.560 nan 8.290 nan 0.000 0.408 253 N N -0.523 118.121 118.700 -0.093 0.000 2.084 253 N HA -0.150 4.592 4.740 0.004 0.000 0.190 253 N C 1.579 177.040 175.510 -0.081 0.000 1.030 253 N CA 2.096 55.100 53.050 -0.076 0.000 0.849 253 N CB -0.287 38.159 38.487 -0.069 0.000 1.012 253 N HN 0.567 nan 8.380 nan 0.000 0.423 254 S N -0.104 115.480 115.700 -0.193 0.000 2.419 254 S HA -0.131 4.341 4.470 0.004 0.000 0.233 254 S C 1.962 176.581 174.600 0.033 0.000 1.016 254 S CA 0.847 59.012 58.200 -0.058 0.000 0.974 254 S CB -0.639 62.380 63.200 -0.303 0.000 0.786 254 S HN 0.358 nan 8.310 nan 0.000 0.492 255 L N 1.123 122.260 121.223 -0.144 0.000 1.994 255 L HA 0.027 4.369 4.340 0.004 0.000 0.208 255 L C 2.339 179.200 176.870 -0.016 0.000 1.071 255 L CA 1.908 56.688 54.840 -0.100 0.000 0.745 255 L CB -0.710 41.285 42.059 -0.107 0.000 0.892 255 L HN 0.191 nan 8.230 nan 0.000 0.431 256 M N -1.446 118.145 119.600 -0.015 0.000 2.254 256 M HA -0.090 4.392 4.480 0.004 0.000 0.265 256 M C 2.191 178.469 176.300 -0.036 0.000 1.066 256 M CA 1.295 56.586 55.300 -0.016 0.000 1.123 256 M CB -1.068 31.527 32.600 -0.008 0.000 1.388 256 M HN 0.340 nan 8.290 nan 0.000 0.425 257 M N -0.398 119.192 119.600 -0.017 0.000 2.630 257 M HA -0.018 4.464 4.480 0.004 0.000 0.254 257 M C 1.717 177.876 176.300 -0.236 0.000 1.092 257 M CA 0.766 56.038 55.300 -0.046 0.000 1.087 257 M CB -0.651 31.996 32.600 0.078 0.000 1.453 257 M HN 0.342 nan 8.290 nan 0.000 0.509 258 G N -0.268 108.425 108.800 -0.178 0.000 2.595 258 G HA2 -0.031 3.931 3.960 0.004 0.000 0.213 258 G HA3 -0.031 3.931 3.960 0.004 0.000 0.213 258 G C 0.301 175.055 174.900 -0.243 0.000 1.141 258 G CA -0.236 44.650 45.100 -0.358 0.000 0.806 258 G HN 0.436 nan 8.290 nan 0.000 0.530 259 E N 2.091 122.213 120.200 -0.129 0.000 2.081 259 E HA 0.237 4.589 4.350 0.004 0.000 0.270 259 E C -0.792 175.740 176.600 -0.113 0.000 1.180 259 E CA 0.000 56.345 56.400 -0.092 0.000 0.926 259 E CB 0.598 30.267 29.700 -0.052 0.000 1.035 259 E HN 0.257 nan 8.360 nan 0.000 0.418 276 E N 1.075 121.252 120.200 -0.039 0.000 2.392 276 E HA 0.450 4.802 4.350 0.004 0.000 0.269 276 E C 0.321 176.886 176.600 -0.060 0.000 0.924 276 E CA -0.956 55.414 56.400 -0.050 0.000 0.784 276 E CB 2.009 31.666 29.700 -0.072 0.000 1.292 276 E HN 0.059 nan 8.360 nan 0.000 0.447 277 V N 2.356 122.245 119.914 -0.042 0.000 2.215 277 V HA -0.359 3.763 4.120 0.004 0.000 0.249 277 V C 2.205 178.251 176.094 -0.079 0.000 1.054 277 V CA 3.337 65.628 62.300 -0.015 0.000 1.012 277 V CB -0.959 30.877 31.823 0.022 0.000 0.639 277 V HN 0.899 nan 8.190 nan 0.000 0.448 278 A N 0.033 122.737 122.820 -0.195 0.000 1.903 278 A HA -0.231 4.091 4.320 0.004 0.000 0.219 278 A C 2.149 179.465 177.584 -0.447 0.000 1.191 278 A CA 2.519 54.333 52.037 -0.373 0.000 0.638 278 A CB -0.725 17.906 19.000 -0.615 0.000 0.823 278 A HN 0.598 nan 8.150 nan 0.000 0.451 279 I N -0.800 119.517 120.570 -0.422 0.000 2.252 279 I HA -0.169 4.003 4.170 0.004 0.000 0.245 279 I C 2.515 178.621 176.117 -0.019 0.000 1.102 279 I CA 1.757 62.909 61.300 -0.247 0.000 1.385 279 I CB -1.380 36.520 38.000 -0.167 0.000 1.064 279 I HN 0.419 nan 8.210 nan 0.000 0.414 280 R N 0.990 121.478 120.500 -0.020 0.000 2.091 280 R HA -0.137 4.205 4.340 0.004 0.000 0.238 280 R C 2.354 178.697 176.300 0.073 0.000 1.136 280 R CA 1.419 57.538 56.100 0.033 0.000 0.959 280 R CB -0.159 30.154 30.300 0.022 0.000 0.856 280 R HN 0.280 nan 8.270 nan 0.000 0.437 281 I N -0.333 120.282 120.570 0.076 0.000 2.315 281 I HA -0.256 3.917 4.170 0.004 0.000 0.248 281 I C 1.993 178.189 176.117 0.131 0.000 1.117 281 I CA 0.994 62.362 61.300 0.114 0.000 1.404 281 I CB -0.251 37.829 38.000 0.134 0.000 1.071 281 I HN 0.191 nan 8.210 nan 0.000 0.419 282 F N 1.682 121.642 119.950 0.016 0.000 2.146 282 F HA -0.239 4.291 4.527 0.005 0.000 0.298 282 F C 2.707 178.544 175.800 0.061 0.000 1.096 282 F CA 1.517 59.544 58.000 0.045 0.000 1.275 282 F CB -0.128 38.935 39.000 0.106 0.000 1.008 282 F HN 0.029 nan 8.300 nan 0.000 0.480 283 Q N 0.323 120.281 119.800 0.263 0.000 2.124 283 Q HA -0.135 4.208 4.340 0.004 0.000 0.202 283 Q C 2.551 178.621 176.000 0.117 0.000 0.977 283 Q CA 1.420 57.339 55.803 0.193 0.000 0.850 283 Q CB -1.436 27.400 28.738 0.163 0.000 0.901 283 Q HN 0.571 nan 8.270 nan 0.000 0.429 284 G N 0.786 109.646 108.800 0.100 0.000 2.459 284 G HA2 -0.288 3.674 3.960 0.004 0.000 0.217 284 G HA3 -0.288 3.674 3.960 0.004 0.000 0.217 284 G C 1.695 176.667 174.900 0.119 0.000 1.183 284 G CA 1.199 46.374 45.100 0.126 0.000 0.776 284 G HN 0.428 nan 8.290 nan 0.000 0.552 285 C N 0.043 119.335 119.300 -0.014 0.000 2.411 285 C HA -0.049 4.413 4.460 0.004 0.000 0.279 285 C C 2.883 177.796 174.990 -0.129 0.000 1.288 285 C CA 0.923 59.884 59.018 -0.096 0.000 1.764 285 C CB -0.953 26.659 27.740 -0.214 0.000 1.974 285 C HN 0.517 nan 8.230 nan 0.000 0.498 286 Q N -0.432 119.286 119.800 -0.136 0.000 2.050 286 Q HA -0.207 4.135 4.340 0.004 0.000 0.202 286 Q C 2.075 178.077 176.000 0.004 0.000 0.980 286 Q CA 1.809 57.576 55.803 -0.061 0.000 0.840 286 Q CB -0.383 28.380 28.738 0.042 0.000 0.898 286 Q HN 0.798 nan 8.270 nan 0.000 0.424 287 F N 1.390 121.325 119.950 -0.025 0.000 2.069 287 F HA -0.234 4.295 4.527 0.003 0.000 0.298 287 F C 2.268 178.035 175.800 -0.054 0.000 1.113 287 F CA 1.489 59.480 58.000 -0.016 0.000 1.214 287 F CB -0.219 38.785 39.000 0.006 0.000 0.978 287 F HN -0.107 nan 8.300 nan 0.000 0.474 288 R N 0.575 120.785 120.500 -0.485 0.000 2.083 288 R HA -0.142 4.200 4.340 0.004 0.000 0.237 288 R C 2.506 178.553 176.300 -0.421 0.000 1.137 288 R CA 1.593 57.357 56.100 -0.560 0.000 0.951 288 R CB -1.076 29.110 30.300 -0.190 0.000 0.851 288 R HN 0.363 nan 8.270 nan 0.000 0.434 289 S N 0.324 115.854 115.700 -0.283 0.000 2.368 289 S HA -0.146 4.326 4.470 0.004 0.000 0.226 289 S C 2.078 176.492 174.600 -0.310 0.000 1.044 289 S CA 1.620 59.666 58.200 -0.257 0.000 1.062 289 S CB -0.331 62.776 63.200 -0.156 0.000 0.931 289 S HN 0.115 nan 8.310 nan 0.000 0.440 290 V N 1.482 121.195 119.914 -0.335 0.000 2.392 290 V HA -0.206 3.916 4.120 0.004 0.000 0.249 290 V C 2.418 178.304 176.094 -0.347 0.000 1.059 290 V CA 2.082 64.158 62.300 -0.373 0.000 1.051 290 V CB -0.605 30.924 31.823 -0.491 0.000 0.658 290 V HN 0.542 nan 8.190 nan 0.000 0.455 291 E N 0.025 119.965 120.200 -0.434 0.000 2.106 291 E HA -0.180 4.172 4.350 0.004 0.000 0.192 291 E C 2.243 178.689 176.600 -0.256 0.000 0.984 291 E CA 1.181 57.355 56.400 -0.378 0.000 0.806 291 E CB -0.210 29.151 29.700 -0.565 0.000 0.750 291 E HN 0.575 nan 8.360 nan 0.000 0.458 292 A N 0.501 123.167 122.820 -0.258 0.000 1.877 292 A HA -0.139 4.183 4.320 0.004 0.000 0.216 292 A C 2.407 179.893 177.584 -0.164 0.000 1.186 292 A CA 1.459 53.391 52.037 -0.176 0.000 0.620 292 A CB -0.788 18.084 19.000 -0.213 0.000 0.822 292 A HN 0.219 nan 8.150 nan 0.000 0.443 293 V N 0.224 119.998 119.914 -0.232 0.000 2.324 293 V HA -0.377 3.745 4.120 0.004 0.000 0.250 293 V C 2.645 178.646 176.094 -0.156 0.000 1.060 293 V CA 2.414 64.582 62.300 -0.220 0.000 1.042 293 V CB -1.046 30.623 31.823 -0.256 0.000 0.650 293 V HN 0.661 nan 8.190 nan 0.000 0.450 294 Q N -0.450 119.256 119.800 -0.157 0.000 2.124 294 Q HA -0.229 4.113 4.340 0.004 0.000 0.202 294 Q C 2.281 178.206 176.000 -0.124 0.000 0.977 294 Q CA 1.802 57.529 55.803 -0.127 0.000 0.850 294 Q CB -0.162 28.500 28.738 -0.126 0.000 0.901 294 Q HN 0.734 nan 8.270 nan 0.000 0.429 295 E N 0.606 120.730 120.200 -0.127 0.000 2.046 295 E HA -0.123 4.229 4.350 0.004 0.000 0.190 295 E C 1.994 178.487 176.600 -0.179 0.000 0.982 295 E CA 0.811 57.100 56.400 -0.185 0.000 0.800 295 E CB -0.048 29.580 29.700 -0.121 0.000 0.756 295 E HN 0.319 nan 8.360 nan 0.000 0.449 296 I N 1.231 121.805 120.570 0.006 0.000 2.286 296 I HA -0.255 3.917 4.170 0.004 0.000 0.248 296 I C 2.327 178.440 176.117 -0.007 0.000 1.115 296 I CA 1.099 62.457 61.300 0.096 0.000 1.392 296 I CB -0.430 37.594 38.000 0.039 0.000 1.065 296 I HN 0.109 nan 8.210 nan 0.000 0.418 297 T N -0.169 114.340 114.554 -0.074 0.000 2.788 297 T HA -0.229 4.123 4.350 0.004 0.000 0.268 297 T C 1.832 176.471 174.700 -0.102 0.000 1.044 297 T CA 1.442 63.487 62.100 -0.091 0.000 1.139 297 T CB -0.210 68.615 68.868 -0.072 0.000 0.867 297 T HN 0.427 nan 8.240 nan 0.000 0.454 298 E N -0.426 119.708 120.200 -0.109 0.000 2.208 298 E HA -0.129 4.223 4.350 0.004 0.000 0.193 298 E C 1.892 178.413 176.600 -0.131 0.000 0.988 298 E CA 0.587 56.916 56.400 -0.117 0.000 0.828 298 E CB -0.095 29.520 29.700 -0.141 0.000 0.763 298 E HN 0.616 nan 8.360 nan 0.000 0.478 299 Y N 0.715 120.858 120.300 -0.262 0.000 2.220 299 Y HA -0.080 4.473 4.550 0.005 0.000 0.291 299 Y C 2.010 177.804 175.900 -0.176 0.000 1.129 299 Y CA 1.364 59.328 58.100 -0.227 0.000 1.161 299 Y CB -0.559 37.781 38.460 -0.200 0.000 0.997 299 Y HN 0.091 nan 8.280 nan 0.000 0.522 300 A N 1.002 123.624 122.820 -0.330 0.000 1.892 300 A HA -0.273 4.049 4.320 0.004 0.000 0.218 300 A C 2.223 179.485 177.584 -0.536 0.000 1.188 300 A CA 2.312 53.966 52.037 -0.638 0.000 0.631 300 A CB -0.700 17.771 19.000 -0.882 0.000 0.822 300 A HN 0.534 nan 8.150 nan 0.000 0.447 301 K N 0.221 120.475 120.400 -0.242 0.000 2.218 301 K HA -0.148 4.174 4.320 0.004 0.000 0.205 301 K C 2.160 178.740 176.600 -0.033 0.000 1.046 301 K CA 1.546 57.833 56.287 -0.001 0.000 0.933 301 K CB -0.263 32.248 32.500 0.019 0.000 0.728 301 K HN 0.678 nan 8.250 nan 0.000 0.454 302 S N 0.690 116.289 115.700 -0.167 0.000 2.527 302 S HA 0.025 4.497 4.470 0.004 0.000 0.222 302 S C 0.861 175.451 174.600 -0.016 0.000 0.985 302 S CA -0.187 57.956 58.200 -0.095 0.000 0.921 302 S CB -0.277 62.795 63.200 -0.213 0.000 0.772 302 S HN 0.120 nan 8.310 nan 0.000 0.529 303 I N 3.388 123.866 120.570 -0.153 0.000 2.494 303 I HA 0.208 4.380 4.170 0.004 0.000 0.289 303 I C -2.392 173.768 176.117 0.072 0.000 1.106 303 I CA -2.174 59.095 61.300 -0.052 0.000 1.369 303 I CB 0.320 38.247 38.000 -0.123 0.000 1.410 303 I HN 0.025 nan 8.210 nan 0.000 0.523 304 P HA -0.070 nan 4.420 nan 0.000 0.257 304 P C 0.898 178.234 177.300 0.060 0.000 1.162 304 P CA 1.011 64.132 63.100 0.034 0.000 0.762 304 P CB 0.424 32.111 31.700 -0.022 0.000 0.753 305 G N 2.891 111.726 108.800 0.058 0.000 2.258 305 G HA2 -0.376 3.586 3.960 0.004 0.000 0.233 305 G HA3 -0.376 3.586 3.960 0.004 0.000 0.233 305 G C 0.856 175.796 174.900 0.067 0.000 1.006 305 G CA 0.182 45.311 45.100 0.049 0.000 0.620 305 G HN 0.493 nan 8.290 nan 0.000 0.511 306 F N 2.460 122.399 119.950 -0.018 0.000 2.069 306 F HA -0.059 4.471 4.527 0.005 0.000 0.298 306 F C 2.780 178.570 175.800 -0.017 0.000 1.113 306 F CA 3.398 61.387 58.000 -0.018 0.000 1.214 306 F CB -0.387 38.595 39.000 -0.030 0.000 0.978 306 F HN 0.468 nan 8.300 nan 0.000 0.474 307 V N -1.119 118.811 119.914 0.026 0.000 2.759 307 V HA -0.211 3.911 4.120 0.004 0.000 0.256 307 V C 1.765 177.783 176.094 -0.128 0.000 1.080 307 V CA 2.017 64.269 62.300 -0.079 0.000 1.101 307 V CB -1.190 30.661 31.823 0.046 0.000 0.698 307 V HN 0.412 nan 8.190 nan 0.000 0.477 308 N N 0.800 119.447 118.700 -0.090 0.000 2.512 308 N HA 0.144 4.886 4.740 0.004 0.000 0.183 308 N C 0.770 176.215 175.510 -0.109 0.000 1.073 308 N CA 0.486 53.490 53.050 -0.077 0.000 0.911 308 N CB -0.085 38.377 38.487 -0.042 0.000 0.964 308 N HN 0.491 nan 8.380 nan 0.000 0.447 309 L N 0.761 121.876 121.223 -0.180 0.000 2.476 309 L HA 0.078 4.420 4.340 0.004 0.000 0.255 309 L C 1.075 177.843 176.870 -0.170 0.000 1.218 309 L CA -0.475 54.259 54.840 -0.177 0.000 0.819 309 L CB 0.303 42.218 42.059 -0.241 0.000 1.119 309 L HN 0.035 nan 8.230 nan 0.000 0.485 310 D N 1.002 121.327 120.400 -0.124 0.000 2.533 310 D HA -0.102 4.540 4.640 0.004 0.000 0.236 310 D C 0.989 177.216 176.300 -0.123 0.000 1.137 310 D CA 0.011 53.954 54.000 -0.095 0.000 0.867 310 D CB 0.954 41.716 40.800 -0.065 0.000 1.170 310 D HN 0.421 nan 8.370 nan 0.000 0.474 311 L N 5.646 126.811 121.223 -0.096 0.000 2.043 311 L HA -0.227 4.115 4.340 0.004 0.000 0.212 311 L C 1.586 178.412 176.870 -0.075 0.000 1.075 311 L CA 1.731 56.515 54.840 -0.094 0.000 0.752 311 L CB -0.814 41.211 42.059 -0.057 0.000 0.891 311 L HN 0.495 nan 8.230 nan 0.000 0.432 312 N N 0.485 119.156 118.700 -0.049 0.000 2.120 312 N HA -0.185 4.557 4.740 0.004 0.000 0.188 312 N C 1.421 176.921 175.510 -0.017 0.000 1.024 312 N CA 1.690 54.727 53.050 -0.023 0.000 0.852 312 N CB -0.317 38.164 38.487 -0.010 0.000 1.003 312 N HN 0.421 nan 8.380 nan 0.000 0.424 313 D N 1.222 121.599 120.400 -0.038 0.000 2.178 313 D HA -0.099 4.543 4.640 0.004 0.000 0.202 313 D C 1.939 178.220 176.300 -0.032 0.000 0.974 313 D CA 0.661 54.648 54.000 -0.021 0.000 0.841 313 D CB -0.176 40.600 40.800 -0.040 0.000 0.953 313 D HN 0.398 nan 8.370 nan 0.000 0.478 314 Q N 0.141 119.856 119.800 -0.142 0.000 2.096 314 Q HA -0.104 4.238 4.340 0.004 0.000 0.204 314 Q C 2.307 178.365 176.000 0.096 0.000 0.982 314 Q CA 0.895 56.575 55.803 -0.205 0.000 0.850 314 Q CB 0.062 28.571 28.738 -0.381 0.000 0.901 314 Q HN 0.172 nan 8.270 nan 0.000 0.422 315 V N 0.216 120.156 119.914 0.044 0.000 2.453 315 V HA -0.206 3.916 4.120 0.004 0.000 0.247 315 V C 2.106 178.241 176.094 0.069 0.000 1.048 315 V CA 1.958 64.293 62.300 0.058 0.000 1.049 315 V CB -0.519 31.317 31.823 0.021 0.000 0.672 315 V HN 0.413 nan 8.190 nan 0.000 0.457 316 T N 0.327 114.935 114.554 0.092 0.000 2.777 316 T HA -0.050 4.302 4.350 0.004 0.000 0.266 316 T C 1.878 176.721 174.700 0.239 0.000 1.040 316 T CA 1.248 63.444 62.100 0.159 0.000 1.141 316 T CB -0.209 68.770 68.868 0.186 0.000 0.868 316 T HN 0.285 nan 8.240 nan 0.000 0.444 317 L N 0.339 121.690 121.223 0.214 0.000 2.083 317 L HA -0.030 4.312 4.340 0.004 0.000 0.209 317 L C 2.428 179.410 176.870 0.188 0.000 1.083 317 L CA 1.058 56.039 54.840 0.236 0.000 0.752 317 L CB -0.523 41.727 42.059 0.319 0.000 0.899 317 L HN 0.258 nan 8.230 nan 0.000 0.433 318 L N 0.149 121.470 121.223 0.163 0.000 2.044 318 L HA -0.202 4.140 4.340 0.004 0.000 0.205 318 L C 2.763 179.625 176.870 -0.013 0.000 1.075 318 L CA 1.451 56.326 54.840 0.059 0.000 0.747 318 L CB -0.408 41.690 42.059 0.064 0.000 0.903 318 L HN 0.314 nan 8.230 nan 0.000 0.435 319 K N -0.621 119.752 120.400 -0.045 0.000 2.152 319 K HA -0.228 4.094 4.320 0.004 0.000 0.206 319 K C 1.779 178.258 176.600 -0.202 0.000 1.048 319 K CA 1.893 58.075 56.287 -0.175 0.000 0.933 319 K CB -0.503 31.836 32.500 -0.268 0.000 0.721 319 K HN 0.255 nan 8.250 nan 0.000 0.447 320 Y N 0.342 120.654 120.300 0.019 0.000 2.490 320 Y HA 0.174 4.726 4.550 0.003 0.000 0.285 320 Y C 2.528 178.438 175.900 0.016 0.000 1.117 320 Y CA 0.512 58.631 58.100 0.032 0.000 1.262 320 Y CB 0.493 38.974 38.460 0.035 0.000 1.043 320 Y HN 0.305 nan 8.280 nan 0.000 0.553 321 G N -1.387 107.486 108.800 0.121 0.000 2.719 321 G HA2 -0.075 3.887 3.960 0.004 0.000 0.211 321 G HA3 -0.075 3.887 3.960 0.004 0.000 0.211 321 G C 1.621 176.491 174.900 -0.050 0.000 1.140 321 G CA 0.340 45.462 45.100 0.037 0.000 0.790 321 G HN 0.182 nan 8.290 nan 0.000 0.529 322 V N 0.814 120.663 119.914 -0.108 0.000 2.282 322 V HA -0.252 3.870 4.120 0.004 0.000 0.249 322 V C 2.502 178.360 176.094 -0.394 0.000 1.057 322 V CA 2.383 64.530 62.300 -0.255 0.000 1.032 322 V CB -0.509 31.113 31.823 -0.336 0.000 0.645 322 V HN 0.520 nan 8.190 nan 0.000 0.447 323 H N -0.766 118.170 119.070 -0.223 0.000 2.436 323 H HA -0.037 4.521 4.556 0.004 0.000 0.294 323 H C 2.320 177.413 175.328 -0.392 0.000 1.048 323 H CA 1.319 57.136 56.048 -0.384 0.000 1.353 323 H CB 0.115 29.752 29.762 -0.208 0.000 1.414 323 H HN 0.491 nan 8.280 nan 0.000 0.536 324 E N 0.260 120.433 120.200 -0.046 0.000 2.110 324 E HA -0.130 4.222 4.350 0.004 0.000 0.193 324 E C 1.766 178.310 176.600 -0.093 0.000 0.988 324 E CA 0.935 57.327 56.400 -0.014 0.000 0.804 324 E CB 0.073 29.775 29.700 0.003 0.000 0.745 324 E HN 0.492 nan 8.360 nan 0.000 0.458 325 I N 0.660 121.142 120.570 -0.147 0.000 2.286 325 I HA -0.221 3.952 4.170 0.004 0.000 0.245 325 I C 2.257 178.247 176.117 -0.212 0.000 1.104 325 I CA 0.750 61.960 61.300 -0.149 0.000 1.397 325 I CB -0.092 37.830 38.000 -0.131 0.000 1.072 325 I HN 0.111 nan 8.210 nan 0.000 0.417 326 I N -0.027 120.338 120.570 -0.343 0.000 2.226 326 I HA -0.323 3.849 4.170 0.004 0.000 0.245 326 I C 2.376 178.308 176.117 -0.309 0.000 1.100 326 I CA 1.660 62.720 61.300 -0.400 0.000 1.374 326 I CB -0.366 37.287 38.000 -0.579 0.000 1.057 326 I HN 0.188 nan 8.210 nan 0.000 0.413 327 Y N 0.598 120.838 120.300 -0.100 0.000 2.352 327 Y HA -0.150 4.401 4.550 0.002 0.000 0.292 327 Y C 2.810 178.704 175.900 -0.010 0.000 1.136 327 Y CA 0.944 58.994 58.100 -0.083 0.000 1.227 327 Y CB -1.441 36.921 38.460 -0.164 0.000 0.991 327 Y HN 0.117 nan 8.280 nan 0.000 0.545 328 T N -0.262 114.332 114.554 0.068 0.000 2.770 328 T HA -0.145 4.207 4.350 0.004 0.000 0.263 328 T C 1.956 176.628 174.700 -0.047 0.000 1.039 328 T CA 1.439 63.536 62.100 -0.005 0.000 1.142 328 T CB -0.246 68.663 68.868 0.068 0.000 0.868 328 T HN 0.268 nan 8.240 nan 0.000 0.435 329 M N 0.323 119.881 119.600 -0.069 0.000 2.349 329 M HA 0.119 4.602 4.480 0.004 0.000 0.266 329 M C 2.141 178.400 176.300 -0.068 0.000 1.076 329 M CA 0.632 55.871 55.300 -0.102 0.000 1.126 329 M CB -0.315 32.123 32.600 -0.270 0.000 1.392 329 M HN 0.152 nan 8.290 nan 0.000 0.440 330 L N 1.106 122.300 121.223 -0.047 0.000 2.079 330 L HA -0.086 4.256 4.340 0.004 0.000 0.210 330 L C 2.513 179.378 176.870 -0.008 0.000 1.081 330 L CA 1.944 56.769 54.840 -0.025 0.000 0.752 330 L CB -0.736 41.332 42.059 0.016 0.000 0.896 330 L HN 0.213 nan 8.230 nan 0.000 0.433 331 A N -1.496 121.330 122.820 0.010 0.000 1.978 331 A HA -0.216 4.106 4.320 0.004 0.000 0.220 331 A C 2.398 180.012 177.584 0.050 0.000 1.170 331 A CA 1.929 53.971 52.037 0.008 0.000 0.636 331 A CB -0.911 18.054 19.000 -0.059 0.000 0.810 331 A HN 0.541 nan 8.150 nan 0.000 0.448 332 S N -0.637 115.093 115.700 0.051 0.000 2.400 332 S HA -0.089 4.383 4.470 0.004 0.000 0.232 332 S C 1.199 175.841 174.600 0.070 0.000 1.025 332 S CA 1.278 59.519 58.200 0.067 0.000 0.993 332 S CB -0.213 63.020 63.200 0.054 0.000 0.808 332 S HN 0.387 nan 8.310 nan 0.000 0.478 333 L N 0.332 121.590 121.223 0.059 0.000 2.611 333 L HA 0.389 4.731 4.340 0.004 0.000 0.229 333 L C 0.183 177.140 176.870 0.146 0.000 1.137 333 L CA 0.681 55.577 54.840 0.093 0.000 0.901 333 L CB -0.815 41.283 42.059 0.066 0.000 1.098 333 L HN 0.251 nan 8.230 nan 0.000 0.456 334 M N -0.158 119.522 119.600 0.134 0.000 2.602 334 M HA 0.407 4.889 4.480 0.004 0.000 0.312 334 M C -0.497 175.944 176.300 0.235 0.000 1.181 334 M CA -0.591 54.836 55.300 0.211 0.000 0.910 334 M CB 2.267 34.932 32.600 0.107 0.000 1.723 334 M HN 0.087 nan 8.290 nan 0.000 0.459 335 N N 0.409 119.303 118.700 0.324 0.000 2.761 335 N HA 0.386 5.128 4.740 0.004 0.000 0.283 335 N C -0.254 175.418 175.510 0.270 0.000 1.377 335 N CA -1.100 52.093 53.050 0.237 0.000 0.791 335 N CB 0.534 39.137 38.487 0.194 0.000 1.540 335 N HN 0.624 nan 8.380 nan 0.000 0.539 336 K N -1.403 119.096 120.400 0.166 0.000 2.283 336 K HA -0.037 4.285 4.320 0.004 0.000 0.202 336 K C -0.291 176.315 176.600 0.010 0.000 1.048 336 K CA 1.270 57.618 56.287 0.101 0.000 0.948 336 K CB -0.142 32.391 32.500 0.055 0.000 0.742 336 K HN 0.414 nan 8.250 nan 0.000 0.458 337 D N 0.735 121.195 120.400 0.099 0.000 2.305 337 D HA 0.094 4.736 4.640 0.004 0.000 0.206 337 D C 0.974 177.288 176.300 0.023 0.000 0.974 337 D CA 1.061 55.109 54.000 0.079 0.000 0.871 337 D CB 0.875 41.796 40.800 0.202 0.000 0.947 337 D HN 0.470 nan 8.370 nan 0.000 0.516 338 G N -0.519 108.374 108.800 0.154 0.000 2.364 338 G HA2 0.375 4.337 3.960 0.004 0.000 0.286 338 G HA3 0.375 4.337 3.960 0.004 0.000 0.286 338 G C -2.020 173.023 174.900 0.237 0.000 1.241 338 G CA -0.204 44.826 45.100 -0.116 0.000 0.887 338 G HN 0.058 nan 8.290 nan 0.000 0.484 339 V N 0.107 119.912 119.914 -0.181 0.000 2.888 339 V HA 0.671 4.793 4.120 0.004 0.000 0.309 339 V C -0.605 175.527 176.094 0.063 0.000 1.114 339 V CA -0.847 61.501 62.300 0.081 0.000 0.940 339 V CB 1.719 33.568 31.823 0.042 0.000 1.021 339 V HN 0.796 nan 8.190 nan 0.000 0.426 340 L N 6.390 127.770 121.223 0.261 0.000 2.439 340 L HA 0.529 4.871 4.340 0.004 0.000 0.269 340 L C 0.072 177.032 176.870 0.150 0.000 1.179 340 L CA 0.022 55.027 54.840 0.275 0.000 0.828 340 L CB 0.941 43.140 42.059 0.232 0.000 1.106 340 L HN 0.687 nan 8.230 nan 0.000 0.467 341 I N -1.452 119.208 120.570 0.151 0.000 3.174 341 I HA 0.462 4.634 4.170 0.004 0.000 0.313 341 I C 0.240 176.429 176.117 0.120 0.000 1.155 341 I CA -1.007 60.363 61.300 0.117 0.000 0.977 341 I CB 1.932 39.999 38.000 0.112 0.000 1.248 341 I HN 0.583 nan 8.210 nan 0.000 0.453 342 S N 1.972 117.739 115.700 0.112 0.000 3.436 342 S HA -0.233 4.239 4.470 0.004 0.000 0.393 342 S C 0.596 175.253 174.600 0.096 0.000 0.914 342 S CA 1.471 59.736 58.200 0.108 0.000 1.317 342 S CB -1.454 61.803 63.200 0.094 0.000 0.920 342 S HN 1.109 nan 8.310 nan 0.000 0.564 343 E N -0.401 119.852 120.200 0.088 0.000 2.403 343 E HA -0.255 4.097 4.350 0.004 0.000 0.241 343 E C 1.104 177.749 176.600 0.076 0.000 1.201 343 E CA 1.385 57.828 56.400 0.072 0.000 0.721 343 E CB -1.523 28.215 29.700 0.065 0.000 1.245 343 E HN 2.044 nan 8.360 nan 0.000 0.392 344 G N -1.127 107.730 108.800 0.094 0.000 2.195 344 G HA2 -0.410 3.552 3.960 0.004 0.000 0.246 344 G HA3 -0.410 3.552 3.960 0.004 0.000 0.246 344 G C 0.630 175.597 174.900 0.113 0.000 0.984 344 G CA 0.490 45.653 45.100 0.104 0.000 0.633 344 G HN 0.460 nan 8.290 nan 0.000 0.525 345 Q N 0.116 119.981 119.800 0.109 0.000 2.297 345 Q HA 0.307 4.649 4.340 0.004 0.000 0.204 345 Q C 1.603 177.703 176.000 0.166 0.000 0.962 345 Q CA 0.912 56.784 55.803 0.115 0.000 0.879 345 Q CB 0.193 28.984 28.738 0.089 0.000 0.947 345 Q HN 0.677 nan 8.270 nan 0.000 0.462 346 G N -0.188 108.724 108.800 0.187 0.000 2.685 346 G HA2 0.552 4.514 3.960 0.004 0.000 0.298 346 G HA3 0.552 4.514 3.960 0.004 0.000 0.298 346 G C -1.820 173.265 174.900 0.309 0.000 1.277 346 G CA -0.531 44.718 45.100 0.249 0.000 0.986 346 G HN 0.102 nan 8.290 nan 0.000 0.487 347 F N 0.558 120.577 119.950 0.115 0.000 2.653 347 F HA 0.586 5.117 4.527 0.006 0.000 0.327 347 F C -0.618 175.243 175.800 0.101 0.000 1.195 347 F CA -0.990 57.069 58.000 0.097 0.000 0.993 347 F CB 2.003 41.039 39.000 0.061 0.000 1.259 347 F HN 0.427 nan 8.300 nan 0.000 0.478 348 M N 6.459 125.870 119.600 -0.315 0.000 2.129 348 M HA 0.338 4.820 4.480 0.004 0.000 0.348 348 M C -0.052 176.017 176.300 -0.384 0.000 1.116 348 M CA -0.503 54.678 55.300 -0.198 0.000 1.022 348 M CB 1.300 33.916 32.600 0.027 0.000 1.599 348 M HN 0.796 nan 8.290 nan 0.000 0.449 349 T N 1.313 115.751 114.554 -0.192 0.000 2.900 349 T HA 0.169 4.521 4.350 0.004 0.000 0.307 349 T C 0.965 175.633 174.700 -0.053 0.000 1.065 349 T CA -0.275 61.744 62.100 -0.135 0.000 1.105 349 T CB 1.008 69.916 68.868 0.066 0.000 0.979 349 T HN 0.939 nan 8.240 nan 0.000 0.544 350 R N 0.663 121.030 120.500 -0.223 0.000 2.081 350 R HA -0.114 4.228 4.340 0.004 0.000 0.235 350 R C 2.208 178.436 176.300 -0.120 0.000 1.131 350 R CA 1.589 57.447 56.100 -0.402 0.000 0.960 350 R CB -0.304 29.509 30.300 -0.812 0.000 0.856 350 R HN 0.824 nan 8.270 nan 0.000 0.436 351 E N -0.018 120.159 120.200 -0.038 0.000 2.058 351 E HA -0.209 4.143 4.350 0.004 0.000 0.194 351 E C 1.498 178.162 176.600 0.106 0.000 0.997 351 E CA 1.443 57.865 56.400 0.036 0.000 0.801 351 E CB -0.402 29.340 29.700 0.071 0.000 0.746 351 E HN 0.315 nan 8.360 nan 0.000 0.450 352 F N 0.500 120.463 119.950 0.021 0.000 2.095 352 F HA -0.183 4.346 4.527 0.003 0.000 0.298 352 F C 1.887 177.720 175.800 0.055 0.000 1.104 352 F CA 1.459 59.482 58.000 0.037 0.000 1.232 352 F CB -0.364 38.660 39.000 0.040 0.000 0.987 352 F HN 0.022 nan 8.300 nan 0.000 0.475 353 L N 0.156 121.424 121.223 0.075 0.000 2.046 353 L HA -0.215 4.127 4.340 0.004 0.000 0.208 353 L C 2.331 179.216 176.870 0.025 0.000 1.077 353 L CA 1.703 56.568 54.840 0.041 0.000 0.747 353 L CB -0.641 41.551 42.059 0.223 0.000 0.896 353 L HN 0.077 nan 8.230 nan 0.000 0.432 354 K N -0.125 120.294 120.400 0.032 0.000 2.555 354 K HA -0.077 4.245 4.320 0.004 0.000 0.193 354 K C 1.564 178.162 176.600 -0.004 0.000 1.032 354 K CA 0.974 57.279 56.287 0.028 0.000 1.004 354 K CB 0.152 32.658 32.500 0.010 0.000 0.804 354 K HN 0.316 nan 8.250 nan 0.000 0.496 355 S N -0.863 114.802 115.700 -0.060 0.000 2.578 355 S HA 0.204 4.676 4.470 0.004 0.000 0.228 355 S C 0.511 175.040 174.600 -0.119 0.000 1.022 355 S CA -0.701 57.454 58.200 -0.076 0.000 0.967 355 S CB -0.041 63.114 63.200 -0.075 0.000 0.914 355 S HN 0.092 nan 8.310 nan 0.000 0.515 356 L N 2.378 123.508 121.223 -0.155 0.000 2.492 356 L HA 0.231 4.573 4.340 0.004 0.000 0.280 356 L C 1.247 178.116 176.870 -0.002 0.000 1.240 356 L CA -0.408 54.350 54.840 -0.137 0.000 0.831 356 L CB 0.226 42.231 42.059 -0.091 0.000 1.100 356 L HN 0.301 nan 8.230 nan 0.000 0.505 357 R N 1.510 122.007 120.500 -0.005 0.000 2.583 357 R HA -0.053 4.290 4.340 0.004 0.000 0.274 357 R C -0.268 176.163 176.300 0.218 0.000 0.998 357 R CA -0.405 55.733 56.100 0.064 0.000 1.081 357 R CB 0.453 30.761 30.300 0.013 0.000 0.940 357 R HN 0.481 nan 8.270 nan 0.000 0.413 358 K N 5.595 126.086 120.400 0.152 0.000 2.436 358 K HA 0.091 4.413 4.320 0.004 0.000 0.275 358 K C -2.077 174.643 176.600 0.200 0.000 0.999 358 K CA -0.820 55.548 56.287 0.135 0.000 0.980 358 K CB 0.607 33.135 32.500 0.048 0.000 0.919 358 K HN 0.340 nan 8.250 nan 0.000 0.484 359 P HA 0.117 nan 4.420 nan 0.000 0.263 359 P C -0.240 177.029 177.300 -0.051 0.000 1.448 359 P CA -0.160 62.892 63.100 -0.081 0.000 0.983 359 P CB 0.017 31.582 31.700 -0.224 0.000 1.481 360 F N 0.921 120.982 119.950 0.185 0.000 2.333 360 F HA 0.039 4.568 4.527 0.003 0.000 0.300 360 F C 2.469 178.451 175.800 0.303 0.000 1.083 360 F CA 1.505 59.766 58.000 0.436 0.000 1.395 360 F CB -1.412 37.752 39.000 0.272 0.000 1.056 360 F HN 0.042 nan 8.300 nan 0.000 0.529 361 G N -0.931 108.041 108.800 0.286 0.000 2.776 361 G HA2 -0.132 3.830 3.960 0.004 0.000 0.209 361 G HA3 -0.132 3.830 3.960 0.004 0.000 0.209 361 G C 0.906 175.872 174.900 0.110 0.000 1.145 361 G CA 0.586 45.782 45.100 0.160 0.000 0.791 361 G HN 0.224 nan 8.290 nan 0.000 0.530 362 D N -0.897 119.532 120.400 0.048 0.000 2.398 362 D HA 0.145 4.787 4.640 0.004 0.000 0.210 362 D C 1.431 177.691 176.300 -0.067 0.000 1.094 362 D CA -0.422 53.547 54.000 -0.051 0.000 0.839 362 D CB 0.102 40.798 40.800 -0.172 0.000 0.963 362 D HN 0.218 nan 8.370 nan 0.000 0.506 363 F N 0.637 120.653 119.950 0.110 0.000 2.113 363 F HA -0.085 4.444 4.527 0.003 0.000 0.297 363 F C 2.249 178.138 175.800 0.149 0.000 1.103 363 F CA 1.025 59.118 58.000 0.155 0.000 1.248 363 F CB -0.046 39.104 39.000 0.250 0.000 0.999 363 F HN -0.058 nan 8.300 nan 0.000 0.475 364 M N -0.911 118.899 119.600 0.351 0.000 2.394 364 M HA -0.043 4.439 4.480 0.004 0.000 0.266 364 M C 2.018 178.494 176.300 0.295 0.000 1.098 364 M CA 0.840 56.303 55.300 0.272 0.000 1.149 364 M CB -0.978 31.821 32.600 0.331 0.000 1.369 364 M HN 0.029 nan 8.290 nan 0.000 0.450 365 E N 1.035 121.408 120.200 0.288 0.000 2.114 365 E HA -0.177 4.175 4.350 0.004 0.000 0.199 365 E C -0.944 175.779 176.600 0.205 0.000 1.008 365 E CA 2.009 58.569 56.400 0.267 0.000 0.810 365 E CB -1.212 28.570 29.700 0.135 0.000 0.739 365 E HN 0.242 nan 8.360 nan 0.000 0.456 366 P HA -0.109 nan 4.420 nan 0.000 0.217 366 P C 0.744 178.070 177.300 0.043 0.000 1.150 366 P CA 1.672 64.798 63.100 0.044 0.000 0.832 366 P CB 0.084 31.766 31.700 -0.030 0.000 0.787 367 K N -1.398 118.993 120.400 -0.015 0.000 2.057 367 K HA -0.071 4.251 4.320 0.004 0.000 0.206 367 K C 1.764 178.391 176.600 0.045 0.000 1.050 367 K CA 1.294 57.550 56.287 -0.052 0.000 0.935 367 K CB -1.183 31.215 32.500 -0.171 0.000 0.715 367 K HN 0.053 nan 8.250 nan 0.000 0.439 368 F N 1.899 121.903 119.950 0.089 0.000 2.126 368 F HA -0.173 4.355 4.527 0.001 0.000 0.299 368 F C 1.955 177.804 175.800 0.082 0.000 1.096 368 F CA 1.453 59.502 58.000 0.082 0.000 1.255 368 F CB -0.268 38.770 39.000 0.064 0.000 0.997 368 F HN 0.139 nan 8.300 nan 0.000 0.479 369 E N -1.024 119.342 120.200 0.277 0.000 2.150 369 E HA -0.224 4.128 4.350 0.004 0.000 0.193 369 E C 2.046 178.766 176.600 0.200 0.000 0.985 369 E CA 1.104 57.620 56.400 0.194 0.000 0.814 369 E CB -0.430 29.359 29.700 0.149 0.000 0.752 369 E HN 0.419 nan 8.360 nan 0.000 0.466 370 F N 1.916 121.902 119.950 0.061 0.000 2.098 370 F HA -0.048 4.483 4.527 0.007 0.000 0.294 370 F C 2.276 178.142 175.800 0.109 0.000 1.107 370 F CA 1.199 59.231 58.000 0.054 0.000 1.234 370 F CB -0.696 38.291 39.000 -0.021 0.000 1.002 370 F HN -0.074 nan 8.300 nan 0.000 0.472 371 A N 0.560 123.330 122.820 -0.084 0.000 1.869 371 A HA -0.242 4.080 4.320 0.004 0.000 0.218 371 A C 2.387 179.933 177.584 -0.063 0.000 1.203 371 A CA 2.803 54.758 52.037 -0.136 0.000 0.638 371 A CB -1.593 17.420 19.000 0.021 0.000 0.831 371 A HN 0.319 nan 8.150 nan 0.000 0.450 372 V N -0.202 119.736 119.914 0.039 0.000 2.282 372 V HA -0.334 3.788 4.120 0.004 0.000 0.249 372 V C 2.566 178.654 176.094 -0.010 0.000 1.057 372 V CA 2.709 65.035 62.300 0.043 0.000 1.032 372 V CB -0.671 31.201 31.823 0.082 0.000 0.645 372 V HN 0.613 nan 8.190 nan 0.000 0.447 373 K N -1.143 119.244 120.400 -0.022 0.000 2.062 373 K HA -0.099 4.223 4.320 0.004 0.000 0.205 373 K C 1.995 178.532 176.600 -0.105 0.000 1.051 373 K CA 1.498 57.764 56.287 -0.036 0.000 0.941 373 K CB -0.352 32.161 32.500 0.022 0.000 0.719 373 K HN 0.397 nan 8.250 nan 0.000 0.440 374 F N 2.356 122.070 119.950 -0.394 0.000 2.171 374 F HA -0.170 4.358 4.527 0.003 0.000 0.300 374 F C 1.493 177.112 175.800 -0.301 0.000 1.090 374 F CA 1.309 59.019 58.000 -0.484 0.000 1.293 374 F CB -0.023 38.359 39.000 -1.029 0.000 1.013 374 F HN 0.049 nan 8.300 nan 0.000 0.486 375 N N 0.515 119.147 118.700 -0.114 0.000 2.459 375 N HA -0.060 4.682 4.740 0.004 0.000 0.181 375 N C 1.852 177.270 175.510 -0.153 0.000 1.046 375 N CA 0.949 53.934 53.050 -0.107 0.000 0.904 375 N CB -0.531 37.948 38.487 -0.012 0.000 0.964 375 N HN 0.377 nan 8.380 nan 0.000 0.444 376 A N 0.243 122.967 122.820 -0.160 0.000 2.067 376 A HA -0.036 4.286 4.320 0.004 0.000 0.219 376 A C 1.905 179.376 177.584 -0.188 0.000 1.158 376 A CA 0.715 52.670 52.037 -0.136 0.000 0.661 376 A CB -0.303 18.634 19.000 -0.105 0.000 0.801 376 A HN 0.111 nan 8.150 nan 0.000 0.452 377 L N -0.411 120.625 121.223 -0.311 0.000 2.376 377 L HA -0.036 4.306 4.340 0.004 0.000 0.219 377 L C 0.568 177.258 176.870 -0.299 0.000 1.133 377 L CA 1.115 55.739 54.840 -0.361 0.000 0.816 377 L CB -0.856 40.855 42.059 -0.582 0.000 0.933 377 L HN 0.540 nan 8.230 nan 0.000 0.449 378 E N -0.023 120.037 120.200 -0.232 0.000 2.271 378 E HA -0.232 4.121 4.350 0.004 0.000 0.223 378 E C -0.408 176.136 176.600 -0.093 0.000 1.223 378 E CA -0.006 56.322 56.400 -0.120 0.000 0.704 378 E CB -1.875 27.797 29.700 -0.046 0.000 1.194 378 E HN 0.376 nan 8.360 nan 0.000 0.375 379 L N 1.276 122.389 121.223 -0.182 0.000 2.375 379 L HA 0.343 4.685 4.340 0.004 0.000 0.271 379 L C 0.863 177.716 176.870 -0.029 0.000 1.107 379 L CA -0.624 54.134 54.840 -0.136 0.000 0.806 379 L CB 0.561 42.469 42.059 -0.252 0.000 1.146 379 L HN 0.140 nan 8.230 nan 0.000 0.447 380 D N -0.855 119.548 120.400 0.004 0.000 2.442 380 D HA 0.148 4.790 4.640 0.004 0.000 0.254 380 D C 0.318 176.561 176.300 -0.094 0.000 1.069 380 D CA -0.683 53.303 54.000 -0.024 0.000 1.017 380 D CB 0.742 41.520 40.800 -0.036 0.000 1.172 380 D HN 0.339 nan 8.370 nan 0.000 0.561 381 D N -0.447 119.900 120.400 -0.088 0.000 2.158 381 D HA -0.214 4.428 4.640 0.004 0.000 0.197 381 D C 1.964 177.921 176.300 -0.572 0.000 0.995 381 D CA 2.118 55.988 54.000 -0.216 0.000 0.846 381 D CB -0.295 40.623 40.800 0.197 0.000 0.941 381 D HN 0.506 nan 8.370 nan 0.000 0.456 382 S N 0.704 115.972 115.700 -0.721 0.000 2.402 382 S HA -0.151 4.321 4.470 0.004 0.000 0.229 382 S C 1.514 175.892 174.600 -0.371 0.000 1.021 382 S CA 1.012 58.687 58.200 -0.875 0.000 0.974 382 S CB -0.025 62.611 63.200 -0.941 0.000 0.800 382 S HN 0.066 nan 8.310 nan 0.000 0.484 383 D N 1.950 122.213 120.400 -0.229 0.000 2.103 383 D HA 0.045 4.687 4.640 0.004 0.000 0.199 383 D C 2.090 178.370 176.300 -0.034 0.000 0.978 383 D CA 1.044 54.997 54.000 -0.078 0.000 0.829 383 D CB -0.441 40.340 40.800 -0.032 0.000 0.981 383 D HN 0.384 nan 8.370 nan 0.000 0.464 384 L N 1.105 122.272 121.223 -0.093 0.000 2.042 384 L HA -0.170 4.173 4.340 0.004 0.000 0.210 384 L C 2.651 179.504 176.870 -0.028 0.000 1.076 384 L CA 1.087 55.935 54.840 0.013 0.000 0.749 384 L CB -0.510 41.539 42.059 -0.016 0.000 0.893 384 L HN -0.035 nan 8.230 nan 0.000 0.432 385 A N 0.650 123.270 122.820 -0.333 0.000 1.917 385 A HA -0.231 4.091 4.320 0.004 0.000 0.219 385 A C 2.187 179.872 177.584 0.169 0.000 1.182 385 A CA 2.073 54.022 52.037 -0.148 0.000 0.633 385 A CB -0.751 18.173 19.000 -0.127 0.000 0.819 385 A HN 0.439 nan 8.150 nan 0.000 0.448 386 I N -2.390 118.267 120.570 0.144 0.000 2.286 386 I HA -0.126 4.046 4.170 0.004 0.000 0.245 386 I C 2.348 178.603 176.117 0.230 0.000 1.104 386 I CA 1.227 62.645 61.300 0.197 0.000 1.397 386 I CB -0.503 37.593 38.000 0.160 0.000 1.072 386 I HN 0.371 nan 8.210 nan 0.000 0.417 387 F N 3.108 123.123 119.950 0.108 0.000 2.091 387 F HA -0.249 4.281 4.527 0.004 0.000 0.299 387 F C 2.339 178.218 175.800 0.131 0.000 1.103 387 F CA 1.984 60.061 58.000 0.128 0.000 1.228 387 F CB -0.414 38.667 39.000 0.134 0.000 0.984 387 F HN 0.069 nan 8.300 nan 0.000 0.477 388 I N -1.155 119.415 120.570 -0.000 0.000 2.756 388 I HA -0.005 4.167 4.170 0.004 0.000 0.262 388 I C 2.123 178.256 176.117 0.026 0.000 1.225 388 I CA 1.297 62.540 61.300 -0.096 0.000 1.472 388 I CB -1.110 36.904 38.000 0.023 0.000 1.094 388 I HN 0.138 nan 8.210 nan 0.000 0.454 389 A N 1.421 124.330 122.820 0.148 0.000 1.898 389 A HA 0.010 4.332 4.320 0.004 0.000 0.214 389 A C 2.367 179.979 177.584 0.046 0.000 1.183 389 A CA 1.439 53.572 52.037 0.161 0.000 0.622 389 A CB -0.888 18.233 19.000 0.203 0.000 0.824 389 A HN 0.306 nan 8.150 nan 0.000 0.444 390 V N 0.501 120.421 119.914 0.009 0.000 2.407 390 V HA -0.265 3.857 4.120 0.004 0.000 0.248 390 V C 2.392 178.432 176.094 -0.091 0.000 1.055 390 V CA 1.921 64.213 62.300 -0.013 0.000 1.049 390 V CB -0.636 31.197 31.823 0.018 0.000 0.662 390 V HN 0.559 nan 8.190 nan 0.000 0.455 391 I N -0.451 119.988 120.570 -0.219 0.000 2.142 391 I HA -0.253 3.919 4.170 0.004 0.000 0.240 391 I C 2.279 178.350 176.117 -0.076 0.000 1.078 391 I CA 1.848 63.022 61.300 -0.210 0.000 1.343 391 I CB -0.325 37.482 38.000 -0.321 0.000 1.046 391 I HN 0.238 nan 8.210 nan 0.000 0.405 392 I N 0.471 121.015 120.570 -0.044 0.000 2.142 392 I HA -0.252 3.920 4.170 0.004 0.000 0.240 392 I C 1.280 177.433 176.117 0.059 0.000 1.078 392 I CA 1.032 62.335 61.300 0.004 0.000 1.343 392 I CB -0.224 37.751 38.000 -0.041 0.000 1.046 392 I HN 0.154 nan 8.210 nan 0.000 0.405 393 L N 2.770 124.028 121.223 0.059 0.000 2.672 393 L HA 0.098 4.440 4.340 0.004 0.000 0.238 393 L C 0.336 177.241 176.870 0.058 0.000 1.392 393 L CA 0.336 55.231 54.840 0.092 0.000 1.238 393 L CB -1.455 40.663 42.059 0.098 0.000 1.548 393 L HN 0.262 nan 8.230 nan 0.000 0.423 394 S N -2.139 113.588 115.700 0.045 0.000 2.438 394 S HA 0.422 4.894 4.470 0.004 0.000 0.316 394 S C 1.258 175.867 174.600 0.016 0.000 1.084 394 S CA -0.375 57.838 58.200 0.021 0.000 1.107 394 S CB 1.754 64.954 63.200 -0.000 0.000 0.981 394 S HN 0.458 nan 8.310 nan 0.000 0.466 395 G N 1.293 110.101 108.800 0.014 0.000 2.559 395 G HA2 -0.069 3.893 3.960 0.004 0.000 0.216 395 G HA3 -0.069 3.893 3.960 0.004 0.000 0.216 395 G C 0.451 175.341 174.900 -0.017 0.000 1.126 395 G CA 0.214 45.317 45.100 0.005 0.000 0.778 395 G HN 0.732 nan 8.290 nan 0.000 0.543 396 D N 0.233 120.615 120.400 -0.031 0.000 2.519 396 D HA 0.145 4.787 4.640 0.004 0.000 0.238 396 D C 0.635 176.868 176.300 -0.112 0.000 1.192 396 D CA 0.031 53.997 54.000 -0.056 0.000 0.835 396 D CB 0.318 41.091 40.800 -0.045 0.000 0.975 396 D HN 0.032 nan 8.370 nan 0.000 0.490 397 R N 0.868 121.294 120.500 -0.123 0.000 2.410 397 R HA 0.334 4.676 4.340 0.004 0.000 0.288 397 R C -2.410 173.735 176.300 -0.258 0.000 1.051 397 R CA -1.756 54.188 56.100 -0.260 0.000 1.021 397 R CB 0.393 30.607 30.300 -0.144 0.000 1.032 397 R HN -0.110 nan 8.270 nan 0.000 0.481 398 P HA 0.127 nan 4.420 nan 0.000 0.266 398 P C 0.138 177.447 177.300 0.016 0.000 1.215 398 P CA 0.649 63.627 63.100 -0.203 0.000 0.763 398 P CB 0.857 32.416 31.700 -0.235 0.000 0.806 399 G N 2.460 111.277 108.800 0.028 0.000 2.157 399 G HA2 -0.231 3.731 3.960 0.004 0.000 0.239 399 G HA3 -0.231 3.731 3.960 0.004 0.000 0.239 399 G C -0.015 174.914 174.900 0.048 0.000 0.982 399 G CA -0.552 44.585 45.100 0.062 0.000 0.650 399 G HN 0.450 nan 8.290 nan 0.000 0.527 400 L N 0.728 121.968 121.223 0.028 0.000 2.462 400 L HA 0.214 4.556 4.340 0.004 0.000 0.272 400 L C 1.986 178.863 176.870 0.011 0.000 1.166 400 L CA -0.877 53.976 54.840 0.022 0.000 0.880 400 L CB 0.511 42.577 42.059 0.011 0.000 1.142 400 L HN 0.030 nan 8.230 nan 0.000 0.473 401 L N 2.832 124.060 121.223 0.008 0.000 2.023 401 L HA -0.047 4.295 4.340 0.004 0.000 0.205 401 L C 0.913 177.781 176.870 -0.003 0.000 1.073 401 L CA 1.503 56.344 54.840 0.001 0.000 0.745 401 L CB -0.461 41.596 42.059 -0.004 0.000 0.900 401 L HN 0.623 nan 8.230 nan 0.000 0.435 402 N N -0.525 118.171 118.700 -0.008 0.000 2.800 402 N HA 0.167 4.909 4.740 0.004 0.000 0.240 402 N C 0.963 176.470 175.510 -0.005 0.000 1.096 402 N CA -0.071 52.974 53.050 -0.008 0.000 0.877 402 N CB 1.856 40.335 38.487 -0.014 0.000 1.138 402 N HN -0.131 nan 8.380 nan 0.000 0.509 403 V N 1.394 121.307 119.914 -0.001 0.000 2.392 403 V HA -0.293 3.829 4.120 0.004 0.000 0.249 403 V C 2.489 178.586 176.094 0.005 0.000 1.059 403 V CA 1.766 64.067 62.300 0.002 0.000 1.051 403 V CB -0.219 31.604 31.823 -0.000 0.000 0.658 403 V HN 0.459 nan 8.190 nan 0.000 0.455 404 K N 0.861 121.263 120.400 0.003 0.000 2.001 404 K HA -0.174 4.148 4.320 0.004 0.000 0.214 404 K C -0.147 176.457 176.600 0.008 0.000 1.050 404 K CA 2.234 58.524 56.287 0.006 0.000 0.934 404 K CB -1.670 30.832 32.500 0.003 0.000 0.718 404 K HN 0.354 nan 8.250 nan 0.000 0.443 405 P HA -0.143 nan 4.420 nan 0.000 0.215 405 P C 1.237 178.545 177.300 0.013 0.000 1.157 405 P CA 1.552 64.654 63.100 0.002 0.000 0.874 405 P CB -0.033 31.661 31.700 -0.010 0.000 0.790 406 I N -0.369 120.210 120.570 0.015 0.000 2.163 406 I HA -0.257 3.916 4.170 0.004 0.000 0.243 406 I C 2.212 178.352 176.117 0.038 0.000 1.085 406 I CA 1.645 62.965 61.300 0.033 0.000 1.347 406 I CB -0.718 37.302 38.000 0.033 0.000 1.044 406 I HN 0.030 nan 8.210 nan 0.000 0.408 407 E N 0.551 120.769 120.200 0.029 0.000 2.150 407 E HA -0.206 4.146 4.350 0.004 0.000 0.193 407 E C 1.603 178.223 176.600 0.035 0.000 0.985 407 E CA 1.010 57.428 56.400 0.031 0.000 0.814 407 E CB -0.109 29.605 29.700 0.024 0.000 0.752 407 E HN 0.482 nan 8.360 nan 0.000 0.466 408 D N 0.807 121.224 120.400 0.029 0.000 2.144 408 D HA -0.106 4.536 4.640 0.004 0.000 0.200 408 D C 1.969 178.291 176.300 0.036 0.000 0.978 408 D CA 0.813 54.830 54.000 0.029 0.000 0.833 408 D CB -0.046 40.766 40.800 0.020 0.000 0.961 408 D HN 0.208 nan 8.370 nan 0.000 0.470 409 I N 0.581 121.176 120.570 0.042 0.000 2.286 409 I HA -0.224 3.948 4.170 0.004 0.000 0.245 409 I C 2.582 178.736 176.117 0.062 0.000 1.104 409 I CA 0.803 62.134 61.300 0.053 0.000 1.397 409 I CB -0.180 37.859 38.000 0.065 0.000 1.072 409 I HN -0.033 nan 8.210 nan 0.000 0.417 410 Q N 0.711 120.549 119.800 0.063 0.000 2.170 410 Q HA -0.267 4.075 4.340 0.004 0.000 0.203 410 Q C 1.916 177.964 176.000 0.080 0.000 0.976 410 Q CA 1.610 57.455 55.803 0.071 0.000 0.858 410 Q CB -0.059 28.716 28.738 0.062 0.000 0.907 410 Q HN 0.445 nan 8.270 nan 0.000 0.433 411 D N 0.618 121.059 120.400 0.067 0.000 2.103 411 D HA -0.215 4.427 4.640 0.004 0.000 0.190 411 D C 1.317 177.658 176.300 0.069 0.000 0.997 411 D CA 1.876 55.917 54.000 0.068 0.000 0.833 411 D CB -0.284 40.546 40.800 0.051 0.000 0.961 411 D HN 0.624 nan 8.370 nan 0.000 0.447 412 N N 0.008 118.742 118.700 0.056 0.000 2.457 412 N HA -0.055 4.687 4.740 0.004 0.000 0.180 412 N C 2.391 177.937 175.510 0.061 0.000 1.050 412 N CA 0.069 53.148 53.050 0.047 0.000 0.906 412 N CB -0.182 38.326 38.487 0.035 0.000 0.968 412 N HN 0.223 nan 8.380 nan 0.000 0.445 413 L N 0.856 122.127 121.223 0.079 0.000 2.056 413 L HA -0.079 4.263 4.340 0.004 0.000 0.207 413 L C 2.337 179.281 176.870 0.124 0.000 1.078 413 L CA 1.042 55.941 54.840 0.099 0.000 0.749 413 L CB -0.289 41.831 42.059 0.103 0.000 0.901 413 L HN 0.217 nan 8.230 nan 0.000 0.433 414 L N -0.956 120.357 121.223 0.149 0.000 2.201 414 L HA -0.220 4.122 4.340 0.004 0.000 0.212 414 L C 2.569 179.498 176.870 0.098 0.000 1.105 414 L CA 1.015 56.001 54.840 0.243 0.000 0.775 414 L CB -0.335 41.907 42.059 0.305 0.000 0.913 414 L HN 0.354 nan 8.230 nan 0.000 0.440 415 Q N -0.585 119.240 119.800 0.041 0.000 2.123 415 Q HA -0.144 4.199 4.340 0.004 0.000 0.199 415 Q C 2.414 178.377 176.000 -0.060 0.000 0.966 415 Q CA 1.382 57.163 55.803 -0.038 0.000 0.845 415 Q CB -0.059 28.677 28.738 -0.004 0.000 0.907 415 Q HN 0.563 nan 8.270 nan 0.000 0.439 416 A N 0.633 123.452 122.820 -0.001 0.000 1.873 416 A HA -0.177 4.146 4.320 0.004 0.000 0.215 416 A C 1.973 179.554 177.584 -0.005 0.000 1.186 416 A CA 1.099 53.142 52.037 0.010 0.000 0.616 416 A CB -0.696 18.337 19.000 0.055 0.000 0.823 416 A HN 0.383 nan 8.150 nan 0.000 0.442 417 L N 0.266 121.509 121.223 0.032 0.000 2.012 417 L HA -0.188 4.154 4.340 0.004 0.000 0.210 417 L C 2.296 179.107 176.870 -0.098 0.000 1.073 417 L CA 2.817 57.696 54.840 0.065 0.000 0.748 417 L CB -0.760 41.457 42.059 0.264 0.000 0.891 417 L HN 0.624 nan 8.230 nan 0.000 0.431 418 E N -0.697 119.251 120.200 -0.420 0.000 2.085 418 E HA -0.263 4.089 4.350 0.004 0.000 0.194 418 E C 2.318 178.732 176.600 -0.310 0.000 0.994 418 E CA 1.676 57.637 56.400 -0.732 0.000 0.801 418 E CB -0.275 28.773 29.700 -1.087 0.000 0.743 418 E HN 0.604 nan 8.360 nan 0.000 0.453 419 L N 0.489 121.595 121.223 -0.194 0.000 2.027 419 L HA -0.217 4.125 4.340 0.004 0.000 0.206 419 L C 2.781 179.613 176.870 -0.063 0.000 1.074 419 L CA 1.612 56.389 54.840 -0.105 0.000 0.745 419 L CB -0.355 41.662 42.059 -0.070 0.000 0.898 419 L HN 0.275 nan 8.230 nan 0.000 0.433 420 Q N 0.454 120.226 119.800 -0.046 0.000 2.062 420 Q HA -0.257 4.085 4.340 0.004 0.000 0.209 420 Q C 2.049 178.061 176.000 0.020 0.000 0.996 420 Q CA 2.174 57.969 55.803 -0.014 0.000 0.859 420 Q CB -0.623 28.116 28.738 0.001 0.000 0.920 420 Q HN 0.534 nan 8.270 nan 0.000 0.415 421 L N -0.037 121.202 121.223 0.026 0.000 2.093 421 L HA -0.150 4.192 4.340 0.004 0.000 0.208 421 L C 2.622 179.542 176.870 0.084 0.000 1.085 421 L CA 1.551 56.446 54.840 0.091 0.000 0.755 421 L CB -0.550 41.536 42.059 0.046 0.000 0.904 421 L HN 0.267 nan 8.230 nan 0.000 0.435 422 K N 0.778 121.179 120.400 0.002 0.000 1.991 422 K HA -0.198 4.124 4.320 0.004 0.000 0.212 422 K C 2.148 178.749 176.600 0.002 0.000 1.049 422 K CA 1.559 57.842 56.287 -0.006 0.000 0.932 422 K CB -0.147 32.326 32.500 -0.046 0.000 0.717 422 K HN 0.169 nan 8.250 nan 0.000 0.441 423 L N 0.607 121.822 121.223 -0.014 0.000 2.017 423 L HA -0.173 4.169 4.340 0.004 0.000 0.208 423 L C 2.289 179.125 176.870 -0.056 0.000 1.073 423 L CA 1.299 56.121 54.840 -0.030 0.000 0.745 423 L CB -0.497 41.542 42.059 -0.033 0.000 0.894 423 L HN 0.290 nan 8.230 nan 0.000 0.432 424 N N -1.208 117.455 118.700 -0.062 0.000 2.494 424 N HA -0.110 4.632 4.740 0.004 0.000 0.182 424 N C 0.336 175.555 175.510 -0.486 0.000 1.076 424 N CA 0.760 53.681 53.050 -0.215 0.000 0.908 424 N CB 0.235 38.617 38.487 -0.175 0.000 0.967 424 N HN 0.331 nan 8.380 nan 0.000 0.449 425 H N -1.252 117.789 119.070 -0.049 0.000 2.712 425 H HA 0.182 4.743 4.556 0.008 0.000 0.226 425 H C -1.891 173.416 175.328 -0.036 0.000 1.422 425 H CA -0.985 55.036 56.048 -0.046 0.000 1.270 425 H CB 1.173 30.904 29.762 -0.053 0.000 1.891 425 H HN 0.258 nan 8.280 nan 0.000 0.518 426 P HA -0.180 nan 4.420 nan 0.000 0.220 426 P C 0.993 178.304 177.300 0.018 0.000 1.144 426 P CA 1.255 64.363 63.100 0.012 0.000 0.800 426 P CB 0.631 32.323 31.700 -0.013 0.000 0.772 427 E N -0.179 120.036 120.200 0.026 0.000 2.216 427 E HA 0.019 4.371 4.350 0.004 0.000 0.192 427 E C 0.969 177.582 176.600 0.023 0.000 0.973 427 E CA 0.285 56.696 56.400 0.018 0.000 0.851 427 E CB -0.583 29.124 29.700 0.011 0.000 0.804 427 E HN 0.104 nan 8.360 nan 0.000 0.477 428 S N 1.758 117.483 115.700 0.042 0.000 2.465 428 S HA 0.037 4.509 4.470 0.004 0.000 0.307 428 S C 0.190 174.795 174.600 0.007 0.000 1.187 428 S CA -0.109 58.099 58.200 0.014 0.000 1.141 428 S CB -0.145 63.051 63.200 -0.006 0.000 1.108 428 S HN 0.024 nan 8.310 nan 0.000 0.525 429 S N 4.413 120.113 115.700 0.001 0.000 2.488 429 S HA 0.122 4.594 4.470 0.004 0.000 0.278 429 S C 0.334 174.938 174.600 0.006 0.000 1.259 429 S CA -0.066 58.138 58.200 0.006 0.000 1.061 429 S CB -0.084 63.117 63.200 0.003 0.000 0.910 429 S HN 0.837 nan 8.310 nan 0.000 0.491 430 Q N 1.893 121.709 119.800 0.026 0.000 2.478 430 Q HA -0.188 4.154 4.340 0.004 0.000 0.286 430 Q C 0.402 176.417 176.000 0.026 0.000 1.299 430 Q CA 0.468 56.296 55.803 0.042 0.000 0.826 430 Q CB -1.957 26.795 28.738 0.024 0.000 1.199 430 Q HN 0.791 nan 8.270 nan 0.000 0.451 431 L N -0.834 120.400 121.223 0.019 0.000 2.093 431 L HA -0.055 4.288 4.340 0.004 0.000 0.208 431 L C 1.772 178.657 176.870 0.025 0.000 1.085 431 L CA 1.950 56.766 54.840 -0.040 0.000 0.755 431 L CB -0.477 41.516 42.059 -0.110 0.000 0.904 431 L HN 0.375 nan 8.230 nan 0.000 0.435 432 F N 0.655 120.567 119.950 -0.064 0.000 2.069 432 F HA -0.230 4.298 4.527 0.002 0.000 0.298 432 F C 2.350 178.144 175.800 -0.010 0.000 1.113 432 F CA 1.686 59.669 58.000 -0.028 0.000 1.214 432 F CB -0.972 38.028 39.000 0.000 0.000 0.978 432 F HN 0.157 nan 8.300 nan 0.000 0.474 433 A N 0.345 123.126 122.820 -0.065 0.000 1.930 433 A HA -0.167 4.155 4.320 0.004 0.000 0.217 433 A C 2.287 179.801 177.584 -0.117 0.000 1.175 433 A CA 1.597 53.539 52.037 -0.158 0.000 0.627 433 A CB -0.618 18.351 19.000 -0.051 0.000 0.815 433 A HN 0.419 nan 8.150 nan 0.000 0.443 434 K N -0.755 119.597 120.400 -0.080 0.000 2.057 434 K HA -0.141 4.181 4.320 0.004 0.000 0.207 434 K C 1.939 178.477 176.600 -0.104 0.000 1.049 434 K CA 1.444 57.681 56.287 -0.084 0.000 0.931 434 K CB -0.506 31.935 32.500 -0.098 0.000 0.714 434 K HN 0.446 nan 8.250 nan 0.000 0.440 435 L N 1.551 122.684 121.223 -0.150 0.000 2.056 435 L HA -0.100 4.242 4.340 0.004 0.000 0.207 435 L C 2.044 178.886 176.870 -0.048 0.000 1.078 435 L CA 1.359 56.082 54.840 -0.196 0.000 0.749 435 L CB -0.407 41.484 42.059 -0.279 0.000 0.901 435 L HN 0.067 nan 8.230 nan 0.000 0.433 436 L N -0.837 120.345 121.223 -0.069 0.000 2.131 436 L HA -0.233 4.109 4.340 0.004 0.000 0.210 436 L C 2.630 179.531 176.870 0.053 0.000 1.092 436 L CA 1.290 56.131 54.840 0.001 0.000 0.759 436 L CB -0.543 41.379 42.059 -0.228 0.000 0.903 436 L HN 0.423 nan 8.230 nan 0.000 0.435 437 Q N -0.407 119.401 119.800 0.014 0.000 2.167 437 Q HA -0.165 4.178 4.340 0.004 0.000 0.202 437 Q C 2.061 178.127 176.000 0.110 0.000 0.970 437 Q CA 0.844 56.672 55.803 0.042 0.000 0.855 437 Q CB 0.078 28.825 28.738 0.015 0.000 0.911 437 Q HN 0.295 nan 8.270 nan 0.000 0.438 438 K N 0.497 120.999 120.400 0.170 0.000 2.209 438 K HA -0.082 4.240 4.320 0.004 0.000 0.204 438 K C 1.757 178.537 176.600 0.300 0.000 1.048 438 K CA 0.971 57.447 56.287 0.315 0.000 0.940 438 K CB -0.169 32.623 32.500 0.486 0.000 0.729 438 K HN 0.355 nan 8.250 nan 0.000 0.451 439 M N 0.281 120.049 119.600 0.279 0.000 2.346 439 M HA -0.151 4.331 4.480 0.004 0.000 0.263 439 M C 1.708 178.064 176.300 0.092 0.000 1.064 439 M CA 1.333 56.760 55.300 0.212 0.000 1.083 439 M CB -0.437 32.270 32.600 0.178 0.000 1.399 439 M HN 0.042 nan 8.290 nan 0.000 0.435 440 T N -0.030 114.574 114.554 0.083 0.000 2.812 440 T HA -0.108 4.244 4.350 0.004 0.000 0.264 440 T C 1.326 176.032 174.700 0.011 0.000 1.042 440 T CA 1.123 63.247 62.100 0.041 0.000 1.140 440 T CB -0.243 68.651 68.868 0.043 0.000 0.870 440 T HN 0.424 nan 8.240 nan 0.000 0.445 441 D N 1.409 121.824 120.400 0.025 0.000 2.104 441 D HA -0.062 4.581 4.640 0.004 0.000 0.194 441 D C 2.192 178.333 176.300 -0.266 0.000 0.994 441 D CA 0.961 54.928 54.000 -0.055 0.000 0.830 441 D CB -0.213 40.649 40.800 0.104 0.000 0.959 441 D HN 0.320 nan 8.370 nan 0.000 0.452 442 L N 0.586 121.605 121.223 -0.339 0.000 1.990 442 L HA -0.221 4.121 4.340 0.004 0.000 0.213 442 L C 2.687 179.479 176.870 -0.130 0.000 1.072 442 L CA 1.059 55.689 54.840 -0.350 0.000 0.755 442 L CB -0.469 41.481 42.059 -0.181 0.000 0.889 442 L HN -0.046 nan 8.230 nan 0.000 0.432 443 R N 0.083 120.551 120.500 -0.053 0.000 2.094 443 R HA -0.205 4.138 4.340 0.004 0.000 0.239 443 R C 2.398 178.692 176.300 -0.010 0.000 1.137 443 R CA 1.665 57.766 56.100 0.000 0.000 0.943 443 R CB -0.401 29.904 30.300 0.009 0.000 0.850 443 R HN 0.342 nan 8.270 nan 0.000 0.433 444 Q N 0.113 119.888 119.800 -0.042 0.000 2.084 444 Q HA -0.127 4.215 4.340 0.004 0.000 0.202 444 Q C 2.347 178.304 176.000 -0.070 0.000 0.978 444 Q CA 1.764 57.542 55.803 -0.042 0.000 0.844 444 Q CB -0.309 28.405 28.738 -0.040 0.000 0.898 444 Q HN 0.476 nan 8.270 nan 0.000 0.426 445 I N 0.275 120.757 120.570 -0.147 0.000 2.151 445 I HA -0.286 3.886 4.170 0.004 0.000 0.243 445 I C 2.344 178.375 176.117 -0.143 0.000 1.080 445 I CA 1.060 62.212 61.300 -0.246 0.000 1.339 445 I CB -0.504 37.188 38.000 -0.514 0.000 1.039 445 I HN -0.010 nan 8.210 nan 0.000 0.409 446 V N 0.394 120.313 119.914 0.008 0.000 2.295 446 V HA -0.296 3.826 4.120 0.004 0.000 0.246 446 V C 2.504 178.671 176.094 0.120 0.000 1.049 446 V CA 2.520 64.927 62.300 0.178 0.000 1.024 446 V CB -1.027 30.932 31.823 0.225 0.000 0.648 446 V HN 0.467 nan 8.190 nan 0.000 0.447 447 T N 0.859 115.450 114.554 0.062 0.000 2.607 447 T HA -0.276 4.076 4.350 0.004 0.000 0.267 447 T C 1.769 176.469 174.700 -0.001 0.000 1.049 447 T CA 2.176 64.296 62.100 0.033 0.000 1.162 447 T CB -0.374 68.502 68.868 0.014 0.000 0.863 447 T HN 0.881 nan 8.240 nan 0.000 0.424 448 E N 0.152 120.340 120.200 -0.019 0.000 2.274 448 E HA -0.175 4.177 4.350 0.004 0.000 0.194 448 E C 1.976 178.540 176.600 -0.060 0.000 0.996 448 E CA 1.122 57.490 56.400 -0.053 0.000 0.840 448 E CB -0.395 29.265 29.700 -0.067 0.000 0.772 448 E HN 0.648 nan 8.360 nan 0.000 0.491 449 H N 1.141 120.159 119.070 -0.088 0.000 2.357 449 H HA -0.041 4.518 4.556 0.005 0.000 0.301 449 H C 1.902 177.183 175.328 -0.078 0.000 1.082 449 H CA 1.808 57.831 56.048 -0.041 0.000 1.342 449 H CB -0.085 29.694 29.762 0.029 0.000 1.389 449 H HN 0.029 nan 8.280 nan 0.000 0.511 450 V N 1.560 121.387 119.914 -0.145 0.000 2.255 450 V HA -0.338 3.784 4.120 0.004 0.000 0.247 450 V C 2.489 178.430 176.094 -0.254 0.000 1.051 450 V CA 2.385 64.512 62.300 -0.288 0.000 1.018 450 V CB -0.740 30.992 31.823 -0.151 0.000 0.641 450 V HN 0.745 nan 8.190 nan 0.000 0.445 451 Q N -0.750 118.946 119.800 -0.174 0.000 2.369 451 Q HA -0.152 4.190 4.340 0.004 0.000 0.206 451 Q C 2.070 177.953 176.000 -0.195 0.000 0.963 451 Q CA 1.272 56.982 55.803 -0.155 0.000 0.894 451 Q CB -0.300 28.368 28.738 -0.116 0.000 0.965 451 Q HN 0.494 nan 8.270 nan 0.000 0.475 452 L N 0.398 121.467 121.223 -0.257 0.000 2.109 452 L HA -0.063 4.279 4.340 0.004 0.000 0.207 452 L C 1.879 178.643 176.870 -0.176 0.000 1.086 452 L CA 1.138 55.773 54.840 -0.341 0.000 0.760 452 L CB -0.406 41.319 42.059 -0.557 0.000 0.910 452 L HN 0.198 nan 8.230 nan 0.000 0.437 453 L N -0.938 120.190 121.223 -0.157 0.000 2.056 453 L HA -0.182 4.160 4.340 0.004 0.000 0.207 453 L C 2.526 179.329 176.870 -0.112 0.000 1.078 453 L CA 1.487 56.272 54.840 -0.091 0.000 0.749 453 L CB -1.133 40.795 42.059 -0.217 0.000 0.901 453 L HN 0.353 nan 8.230 nan 0.000 0.433 454 Q N -1.001 118.716 119.800 -0.138 0.000 2.152 454 Q HA -0.193 4.150 4.340 0.004 0.000 0.206 454 Q C 2.271 178.211 176.000 -0.101 0.000 0.985 454 Q CA 1.628 57.368 55.803 -0.106 0.000 0.863 454 Q CB -0.311 28.366 28.738 -0.102 0.000 0.904 454 Q HN 0.383 nan 8.270 nan 0.000 0.422 455 V N 0.944 120.782 119.914 -0.126 0.000 2.323 455 V HA -0.222 3.900 4.120 0.004 0.000 0.244 455 V C 2.156 178.168 176.094 -0.138 0.000 1.041 455 V CA 1.164 63.385 62.300 -0.132 0.000 1.025 455 V CB -0.398 31.322 31.823 -0.171 0.000 0.656 455 V HN 0.366 nan 8.190 nan 0.000 0.451 456 I N 0.103 120.574 120.570 -0.165 0.000 2.335 456 I HA -0.230 3.942 4.170 0.004 0.000 0.251 456 I C 2.384 178.416 176.117 -0.141 0.000 1.129 456 I CA 1.613 62.778 61.300 -0.225 0.000 1.402 456 I CB -1.162 36.629 38.000 -0.347 0.000 1.069 456 I HN 0.404 nan 8.210 nan 0.000 0.424 457 K N 0.642 120.983 120.400 -0.098 0.000 2.026 457 K HA -0.162 4.160 4.320 0.004 0.000 0.208 457 K C 2.127 178.701 176.600 -0.045 0.000 1.048 457 K CA 1.079 57.333 56.287 -0.056 0.000 0.929 457 K CB 0.013 32.489 32.500 -0.041 0.000 0.713 457 K HN 0.205 nan 8.250 nan 0.000 0.439 458 K N 0.139 120.508 120.400 -0.052 0.000 2.025 458 K HA -0.079 4.243 4.320 0.004 0.000 0.207 458 K C 2.303 178.883 176.600 -0.033 0.000 1.049 458 K CA 1.915 58.178 56.287 -0.040 0.000 0.933 458 K CB -0.828 31.646 32.500 -0.045 0.000 0.714 458 K HN 0.348 nan 8.250 nan 0.000 0.438 459 T N -0.057 114.471 114.554 -0.043 0.000 2.995 459 T HA -0.027 4.325 4.350 0.004 0.000 0.269 459 T C 0.458 175.157 174.700 -0.000 0.000 1.091 459 T CA 0.593 62.679 62.100 -0.023 0.000 1.128 459 T CB 0.060 68.910 68.868 -0.030 0.000 0.891 459 T HN -0.003 nan 8.240 nan 0.000 0.492 460 E N 2.310 122.505 120.200 -0.009 0.000 2.795 460 E HA 0.221 4.573 4.350 0.004 0.000 0.226 460 E C 0.507 177.107 176.600 -0.001 0.000 1.088 460 E CA -0.184 56.222 56.400 0.011 0.000 0.812 460 E CB 0.888 30.608 29.700 0.032 0.000 1.328 460 E HN 0.563 nan 8.360 nan 0.000 0.410 461 T N -2.096 112.459 114.554 0.002 0.000 3.160 461 T HA -0.098 4.255 4.350 0.004 0.000 0.257 461 T C 0.742 175.447 174.700 0.007 0.000 1.147 461 T CA 0.562 62.663 62.100 0.002 0.000 1.064 461 T CB -0.049 68.819 68.868 0.001 0.000 0.949 461 T HN 0.211 nan 8.240 nan 0.000 0.526 462 D N -0.473 119.934 120.400 0.011 0.000 2.395 462 D HA 0.179 4.821 4.640 0.004 0.000 0.213 462 D C 0.415 176.728 176.300 0.021 0.000 1.110 462 D CA -0.386 53.622 54.000 0.013 0.000 0.835 462 D CB -0.063 40.744 40.800 0.011 0.000 0.965 462 D HN 0.360 nan 8.370 nan 0.000 0.505 463 M N 1.745 121.359 119.600 0.024 0.000 2.209 463 M HA 0.212 4.694 4.480 0.004 0.000 0.355 463 M C -0.629 175.705 176.300 0.055 0.000 1.171 463 M CA -0.414 54.910 55.300 0.040 0.000 1.069 463 M CB 1.615 34.229 32.600 0.024 0.000 1.622 463 M HN -0.109 nan 8.290 nan 0.000 0.459 464 S N 5.143 120.892 115.700 0.081 0.000 2.420 464 S HA 0.417 4.889 4.470 0.004 0.000 0.313 464 S C -0.691 173.996 174.600 0.144 0.000 1.079 464 S CA -1.003 57.249 58.200 0.087 0.000 1.104 464 S CB 0.882 64.117 63.200 0.058 0.000 0.969 464 S HN 0.655 nan 8.310 nan 0.000 0.471 465 L N 5.028 126.341 121.223 0.150 0.000 2.278 465 L HA 0.311 4.653 4.340 0.004 0.000 0.287 465 L C 0.333 177.324 176.870 0.201 0.000 1.072 465 L CA -0.082 54.888 54.840 0.216 0.000 0.819 465 L CB -0.289 41.894 42.059 0.206 0.000 1.176 465 L HN 0.884 nan 8.230 nan 0.000 0.435 466 H N 7.918 127.069 119.070 0.134 0.000 3.195 466 H HA -0.011 4.547 4.556 0.004 0.000 0.302 466 H C -1.701 173.678 175.328 0.084 0.000 0.950 466 H CA -0.484 55.623 56.048 0.098 0.000 1.398 466 H CB 0.961 30.774 29.762 0.085 0.000 1.377 466 H HN 0.578 nan 8.280 nan 0.000 0.572 467 P HA -0.244 nan 4.420 nan 0.000 0.216 467 P C 1.846 179.284 177.300 0.229 0.000 1.154 467 P CA 0.962 64.137 63.100 0.125 0.000 0.865 467 P CB 0.287 31.982 31.700 -0.008 0.000 0.789 468 L N -0.441 121.045 121.223 0.439 0.000 2.017 468 L HA -0.128 4.214 4.340 0.004 0.000 0.208 468 L C 2.677 179.584 176.870 0.063 0.000 1.073 468 L CA 1.693 56.630 54.840 0.162 0.000 0.745 468 L CB -1.543 40.515 42.059 -0.002 0.000 0.894 468 L HN -0.172 nan 8.230 nan 0.000 0.432 469 L N -1.046 120.240 121.223 0.104 0.000 2.083 469 L HA -0.235 4.107 4.340 0.004 0.000 0.209 469 L C 2.646 179.591 176.870 0.124 0.000 1.083 469 L CA 1.359 56.243 54.840 0.073 0.000 0.752 469 L CB -0.549 41.625 42.059 0.190 0.000 0.899 469 L HN 0.426 nan 8.230 nan 0.000 0.433 470 Q N -0.511 119.403 119.800 0.191 0.000 2.224 470 Q HA -0.240 4.102 4.340 0.004 0.000 0.203 470 Q C 2.047 178.117 176.000 0.118 0.000 0.970 470 Q CA 1.261 57.182 55.803 0.196 0.000 0.865 470 Q CB 0.130 28.959 28.738 0.152 0.000 0.922 470 Q HN 0.309 nan 8.270 nan 0.000 0.445 471 E N 0.842 121.075 120.200 0.056 0.000 2.107 471 E HA -0.103 4.249 4.350 0.004 0.000 0.191 471 E C 1.521 178.090 176.600 -0.052 0.000 0.982 471 E CA 0.885 57.292 56.400 0.011 0.000 0.809 471 E CB -0.104 29.599 29.700 0.005 0.000 0.756 471 E HN 0.342 nan 8.360 nan 0.000 0.459 472 I N -0.252 120.236 120.570 -0.136 0.000 2.493 472 I HA -0.230 3.942 4.170 0.004 0.000 0.254 472 I C 1.228 177.177 176.117 -0.280 0.000 1.160 472 I CA 0.960 62.098 61.300 -0.269 0.000 1.445 472 I CB -0.155 37.620 38.000 -0.375 0.000 1.086 472 I HN 0.171 nan 8.210 nan 0.000 0.433 473 Y N 0.432 120.731 120.300 -0.002 0.000 2.490 473 Y HA 0.048 4.600 4.550 0.003 0.000 0.281 473 Y C 1.862 177.752 175.900 -0.015 0.000 1.174 473 Y CA -0.097 57.996 58.100 -0.012 0.000 1.295 473 Y CB -0.057 38.409 38.460 0.011 0.000 1.062 473 Y HN -0.005 nan 8.280 nan 0.000 0.522 474 K N 1.152 121.611 120.400 0.097 0.000 2.574 474 K HA -0.100 4.222 4.320 0.004 0.000 0.193 474 K C 0.206 176.838 176.600 0.054 0.000 1.035 474 K CA 0.489 56.815 56.287 0.066 0.000 0.982 474 K CB -0.367 32.154 32.500 0.036 0.000 0.795 474 K HN 0.432 nan 8.250 nan 0.000 0.491 475 D N 0.000 120.427 120.400 0.046 0.000 6.856 475 D HA 0.000 4.642 4.640 0.004 0.000 0.175 475 D CA 0.000 54.046 54.000 0.076 0.000 0.868 475 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683