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 2znq_1_B DATA FIRST_RESID 205 DATA SEQUENCE MPQVADLKAF SKHIYNAYLK NFNMTKKKAR SILTGXXXXX APFVIHDIET DATA SEQUENCE LWQAEKGLVW XXXXXXLPPY KEISVHVFYR CQCTTVETVR ELTEFAKSIP DATA SEQUENCE SFSSLFLNDQ VTLLKYGVHE AIFAMLASIV NKDGLLVANG SGFVTREFLR DATA SEQUENCE SLRKPFSDII EPKFEFAVKF NALELDDSDL ALFIAAIILC GDRPGLMNVP DATA SEQUENCE RVEAIQDTIL RALEFHLQAN HPDAQYLFPK LLQKMADLRQ LVTEHAQMMQ DATA SEQUENCE RIKKTETETS LHPLLQEIYK D 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 205 M HA 0.000 nan 4.480 nan 0.000 0.227 205 M C 0.000 176.251 176.300 -0.081 0.000 1.140 205 M CA 0.000 55.253 55.300 -0.079 0.000 0.988 205 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 206 P HA -0.215 nan 4.420 nan 0.000 0.210 206 P C 1.124 178.395 177.300 -0.047 0.000 1.185 206 P CA 1.475 64.551 63.100 -0.040 0.000 0.924 206 P CB 0.081 31.766 31.700 -0.025 0.000 0.786 207 Q N -0.181 119.594 119.800 -0.041 0.000 2.082 207 Q HA -0.205 4.136 4.340 0.001 0.000 0.211 207 Q C 1.850 177.807 176.000 -0.072 0.000 1.002 207 Q CA 2.324 58.114 55.803 -0.022 0.000 0.868 207 Q CB -0.634 28.117 28.738 0.021 0.000 0.931 207 Q HN 0.008 nan 8.270 nan 0.000 0.414 208 V N 0.677 120.456 119.914 -0.224 0.000 2.759 208 V HA -0.204 3.916 4.120 0.001 0.000 0.256 208 V C 2.174 178.138 176.094 -0.217 0.000 1.080 208 V CA 1.412 63.433 62.300 -0.466 0.000 1.101 208 V CB -0.865 30.548 31.823 -0.683 0.000 0.698 208 V HN 0.495 nan 8.190 nan 0.000 0.477 209 A N 0.052 122.803 122.820 -0.116 0.000 1.855 209 A HA -0.158 4.162 4.320 0.001 0.000 0.213 209 A C 2.065 179.652 177.584 0.005 0.000 1.195 209 A CA 1.560 53.568 52.037 -0.049 0.000 0.610 209 A CB -0.498 18.480 19.000 -0.036 0.000 0.837 209 A HN 0.512 nan 8.150 nan 0.000 0.444 210 D N 0.086 120.493 120.400 0.011 0.000 2.087 210 D HA -0.154 4.487 4.640 0.001 0.000 0.192 210 D C 1.868 178.237 176.300 0.114 0.000 0.993 210 D CA 1.332 55.361 54.000 0.048 0.000 0.828 210 D CB -0.385 40.420 40.800 0.008 0.000 0.968 210 D HN 0.205 nan 8.370 nan 0.000 0.448 211 L N 1.447 122.736 121.223 0.108 0.000 2.051 211 L HA -0.209 4.131 4.340 0.001 0.000 0.214 211 L C 2.356 179.387 176.870 0.269 0.000 1.076 211 L CA 1.534 56.505 54.840 0.219 0.000 0.758 211 L CB -0.901 41.316 42.059 0.263 0.000 0.890 211 L HN 0.026 nan 8.230 nan 0.000 0.433 212 K N -0.890 119.614 120.400 0.173 0.000 2.147 212 K HA -0.148 4.173 4.320 0.001 0.000 0.205 212 K C 1.980 178.688 176.600 0.179 0.000 1.049 212 K CA 1.268 57.658 56.287 0.171 0.000 0.936 212 K CB 0.007 32.564 32.500 0.095 0.000 0.722 212 K HN 0.309 nan 8.250 nan 0.000 0.446 213 A N 0.375 123.299 122.820 0.174 0.000 1.930 213 A HA -0.066 4.255 4.320 0.001 0.000 0.215 213 A C 1.887 179.609 177.584 0.230 0.000 1.176 213 A CA 0.658 52.800 52.037 0.176 0.000 0.632 213 A CB -0.634 18.454 19.000 0.147 0.000 0.819 213 A HN 0.494 nan 8.150 nan 0.000 0.445 214 F N 0.512 120.522 119.950 0.099 0.000 2.269 214 F HA -0.110 4.418 4.527 0.001 0.000 0.301 214 F C 2.497 178.366 175.800 0.115 0.000 1.082 214 F CA 1.618 59.666 58.000 0.080 0.000 1.360 214 F CB 0.055 39.081 39.000 0.045 0.000 1.041 214 F HN 0.246 nan 8.300 nan 0.000 0.512 215 S N -0.121 115.670 115.700 0.151 0.000 2.425 215 S HA -0.131 4.339 4.470 0.001 0.000 0.225 215 S C 2.183 176.821 174.600 0.063 0.000 1.024 215 S CA 0.956 59.186 58.200 0.050 0.000 0.951 215 S CB -0.381 62.898 63.200 0.132 0.000 0.796 215 S HN 0.499 nan 8.310 nan 0.000 0.498 216 K N -0.153 120.331 120.400 0.140 0.000 2.057 216 K HA -0.168 4.152 4.320 0.001 0.000 0.206 216 K C 2.044 178.750 176.600 0.176 0.000 1.050 216 K CA 1.567 57.967 56.287 0.188 0.000 0.935 216 K CB -0.424 32.176 32.500 0.166 0.000 0.715 216 K HN 0.628 nan 8.250 nan 0.000 0.439 217 H N 0.340 119.419 119.070 0.015 0.000 2.290 217 H HA -0.085 4.472 4.556 0.001 0.000 0.298 217 H C 2.079 177.379 175.328 -0.045 0.000 1.087 217 H CA 2.219 58.249 56.048 -0.029 0.000 1.291 217 H CB 0.005 29.726 29.762 -0.068 0.000 1.369 217 H HN 0.149 nan 8.280 nan 0.000 0.492 218 I N -0.058 120.575 120.570 0.106 0.000 2.264 218 I HA -0.322 3.849 4.170 0.001 0.000 0.248 218 I C 2.098 178.402 176.117 0.312 0.000 1.111 218 I CA 1.161 62.517 61.300 0.094 0.000 1.382 218 I CB -0.341 37.596 38.000 -0.105 0.000 1.060 218 I HN 0.415 nan 8.210 nan 0.000 0.418 219 Y N 2.268 122.614 120.300 0.077 0.000 2.181 219 Y HA -0.248 4.303 4.550 0.001 0.000 0.288 219 Y C 2.377 178.360 175.900 0.139 0.000 1.146 219 Y CA 1.409 59.553 58.100 0.073 0.000 1.164 219 Y CB -0.637 37.824 38.460 0.002 0.000 0.982 219 Y HN 0.247 nan 8.280 nan 0.000 0.515 220 N N 0.300 119.027 118.700 0.045 0.000 2.244 220 N HA -0.127 4.614 4.740 0.001 0.000 0.183 220 N C 1.999 177.506 175.510 -0.004 0.000 1.016 220 N CA 1.259 54.252 53.050 -0.095 0.000 0.866 220 N CB -0.553 37.851 38.487 -0.139 0.000 0.980 220 N HN 0.454 nan 8.380 nan 0.000 0.430 221 A N 0.356 123.243 122.820 0.112 0.000 1.898 221 A HA -0.174 4.147 4.320 0.001 0.000 0.216 221 A C 2.131 179.895 177.584 0.300 0.000 1.181 221 A CA 0.987 53.127 52.037 0.171 0.000 0.620 221 A CB -0.881 18.230 19.000 0.186 0.000 0.819 221 A HN 0.399 nan 8.150 nan 0.000 0.442 222 Y N 0.376 120.860 120.300 0.306 0.000 2.242 222 Y HA -0.059 4.492 4.550 0.001 0.000 0.291 222 Y C 1.851 177.806 175.900 0.091 0.000 1.137 222 Y CA 1.601 59.822 58.100 0.200 0.000 1.181 222 Y CB -0.215 38.441 38.460 0.327 0.000 0.989 222 Y HN 0.195 nan 8.280 nan 0.000 0.527 223 L N 0.716 122.096 121.223 0.262 0.000 2.141 223 L HA -0.175 4.165 4.340 0.001 0.000 0.209 223 L C 2.201 179.051 176.870 -0.034 0.000 1.094 223 L CA 1.859 56.742 54.840 0.073 0.000 0.763 223 L CB -0.451 41.530 42.059 -0.129 0.000 0.908 223 L HN 0.263 nan 8.230 nan 0.000 0.437 224 K N -1.778 118.583 120.400 -0.066 0.000 2.404 224 K HA 0.072 4.393 4.320 0.001 0.000 0.194 224 K C 1.045 177.556 176.600 -0.148 0.000 1.023 224 K CA 0.275 56.506 56.287 -0.092 0.000 1.094 224 K CB 0.199 32.651 32.500 -0.080 0.000 0.841 224 K HN 0.214 nan 8.250 nan 0.000 0.523 225 N N 0.062 118.601 118.700 -0.268 0.000 2.503 225 N HA 0.110 4.850 4.740 0.001 0.000 0.210 225 N C -0.645 174.577 175.510 -0.480 0.000 1.077 225 N CA 0.128 52.925 53.050 -0.422 0.000 0.855 225 N CB 0.340 38.481 38.487 -0.576 0.000 1.323 225 N HN 0.024 nan 8.380 nan 0.000 0.452 226 F N 2.174 121.982 119.950 -0.236 0.000 2.427 226 F HA 0.274 4.802 4.527 0.002 0.000 0.352 226 F C 1.770 177.460 175.800 -0.185 0.000 1.100 226 F CA -0.650 57.181 58.000 -0.282 0.000 1.191 226 F CB 0.513 39.192 39.000 -0.535 0.000 1.128 226 F HN -0.065 nan 8.300 nan 0.000 0.533 227 N N 1.814 120.548 118.700 0.057 0.000 2.409 227 N HA -0.086 4.655 4.740 0.001 0.000 0.179 227 N C -0.052 175.470 175.510 0.020 0.000 1.032 227 N CA 0.634 53.695 53.050 0.020 0.000 0.898 227 N CB 0.180 38.676 38.487 0.014 0.000 0.971 227 N HN 0.451 nan 8.380 nan 0.000 0.441 228 M N 1.096 120.707 119.600 0.017 0.000 2.093 228 M HA 0.161 4.641 4.480 0.001 0.000 0.297 228 M C -0.690 175.598 176.300 -0.019 0.000 0.938 228 M CA -0.541 54.761 55.300 0.003 0.000 0.920 228 M CB 1.271 33.871 32.600 -0.000 0.000 1.517 228 M HN -0.076 nan 8.290 nan 0.000 0.427 229 T N 0.628 115.203 114.554 0.035 0.000 2.934 229 T HA 0.436 4.787 4.350 0.001 0.000 0.283 229 T C 0.833 175.596 174.700 0.105 0.000 1.005 229 T CA -0.753 61.411 62.100 0.106 0.000 1.041 229 T CB 1.520 70.507 68.868 0.198 0.000 1.042 229 T HN 0.813 nan 8.240 nan 0.000 0.505 230 K N 0.420 120.905 120.400 0.143 0.000 2.148 230 K HA -0.117 4.204 4.320 0.001 0.000 0.204 230 K C 2.124 178.775 176.600 0.086 0.000 1.050 230 K CA 1.211 57.557 56.287 0.099 0.000 0.942 230 K CB -0.161 32.396 32.500 0.094 0.000 0.724 230 K HN 0.607 nan 8.250 nan 0.000 0.446 231 K N 1.745 122.209 120.400 0.107 0.000 2.009 231 K HA -0.231 4.089 4.320 0.001 0.000 0.210 231 K C 1.973 178.612 176.600 0.064 0.000 1.049 231 K CA 2.122 58.460 56.287 0.085 0.000 0.929 231 K CB -0.256 32.310 32.500 0.110 0.000 0.714 231 K HN 0.006 nan 8.250 nan 0.000 0.440 232 K N 0.080 120.520 120.400 0.068 0.000 2.026 232 K HA -0.016 4.304 4.320 0.001 0.000 0.208 232 K C 1.897 178.523 176.600 0.043 0.000 1.048 232 K CA 1.751 58.068 56.287 0.049 0.000 0.929 232 K CB -0.771 31.757 32.500 0.047 0.000 0.713 232 K HN 0.213 nan 8.250 nan 0.000 0.439 233 A N 0.605 123.455 122.820 0.050 0.000 1.902 233 A HA -0.127 4.193 4.320 0.001 0.000 0.217 233 A C 2.239 179.852 177.584 0.048 0.000 1.181 233 A CA 1.855 53.923 52.037 0.051 0.000 0.623 233 A CB -0.593 18.441 19.000 0.056 0.000 0.818 233 A HN 0.358 nan 8.150 nan 0.000 0.443 234 R N 0.528 121.055 120.500 0.045 0.000 2.148 234 R HA -0.088 4.253 4.340 0.001 0.000 0.227 234 R C 2.449 178.761 176.300 0.020 0.000 1.103 234 R CA 1.717 57.838 56.100 0.035 0.000 0.983 234 R CB -0.424 29.895 30.300 0.032 0.000 0.874 234 R HN 0.685 nan 8.270 nan 0.000 0.451 235 S N -0.423 115.289 115.700 0.020 0.000 2.371 235 S HA -0.075 4.396 4.470 0.001 0.000 0.224 235 S C 2.012 176.612 174.600 -0.001 0.000 1.029 235 S CA 1.052 59.257 58.200 0.009 0.000 0.978 235 S CB -0.407 62.800 63.200 0.013 0.000 0.833 235 S HN 0.315 nan 8.310 nan 0.000 0.466 236 I N 1.647 122.219 120.570 0.003 0.000 2.163 236 I HA -0.124 4.046 4.170 0.001 0.000 0.243 236 I C 2.035 178.129 176.117 -0.038 0.000 1.085 236 I CA 1.293 62.587 61.300 -0.009 0.000 1.347 236 I CB -0.489 37.516 38.000 0.009 0.000 1.044 236 I HN 0.276 nan 8.210 nan 0.000 0.408 237 L N 0.517 121.722 121.223 -0.030 0.000 2.622 237 L HA -0.080 4.261 4.340 0.001 0.000 0.233 237 L C 1.984 178.809 176.870 -0.074 0.000 1.156 237 L CA 0.964 55.761 54.840 -0.072 0.000 0.866 237 L CB -0.803 41.254 42.059 -0.004 0.000 0.980 237 L HN 0.502 nan 8.230 nan 0.000 0.448 238 T N -4.796 109.728 114.554 -0.050 0.000 3.176 238 T HA 0.521 4.872 4.350 0.001 0.000 0.259 238 T C 0.735 175.410 174.700 -0.042 0.000 0.978 238 T CA 0.348 62.423 62.100 -0.042 0.000 1.050 238 T CB 1.149 70.004 68.868 -0.021 0.000 1.136 238 T HN 0.255 nan 8.240 nan 0.000 0.465 246 P HA 0.368 nan 4.420 nan 0.000 0.271 246 P C -0.456 176.930 177.300 0.143 0.000 1.216 246 P CA -0.101 63.044 63.100 0.076 0.000 0.771 246 P CB 0.296 32.040 31.700 0.073 0.000 0.864 247 F N 4.247 124.203 119.950 0.010 0.000 2.557 247 F HA 0.050 4.578 4.527 0.001 0.000 0.384 247 F C -0.040 175.817 175.800 0.094 0.000 1.057 247 F CA -0.410 57.609 58.000 0.033 0.000 1.169 247 F CB 0.205 39.203 39.000 -0.003 0.000 1.070 247 F HN 0.066 nan 8.300 nan 0.000 0.554 248 V N 8.775 128.506 119.914 -0.305 0.000 2.470 248 V HA 0.069 4.189 4.120 0.001 0.000 0.276 248 V C 0.553 176.347 176.094 -0.500 0.000 1.040 248 V CA -0.209 61.972 62.300 -0.198 0.000 1.008 248 V CB 0.297 32.129 31.823 0.015 0.000 0.990 248 V HN 0.519 nan 8.190 nan 0.000 0.477 249 I N 6.361 126.761 120.570 -0.284 0.000 2.321 249 I HA 0.378 4.549 4.170 0.001 0.000 0.291 249 I C 0.690 176.651 176.117 -0.260 0.000 0.998 249 I CA -0.184 60.909 61.300 -0.345 0.000 1.227 249 I CB 0.762 38.681 38.000 -0.135 0.000 1.368 249 I HN 0.954 nan 8.210 nan 0.000 0.466 250 H N 1.827 120.627 119.070 -0.450 0.000 3.787 250 H HA 0.322 4.878 4.556 0.001 0.000 0.262 250 H C -0.756 174.243 175.328 -0.549 0.000 1.181 250 H CA -0.584 55.240 56.048 -0.372 0.000 1.159 250 H CB 0.301 29.983 29.762 -0.132 0.000 1.563 250 H HN 0.540 nan 8.280 nan 0.000 0.699 251 D N -0.392 119.379 120.400 -1.048 0.000 2.812 251 D HA 0.193 4.833 4.640 0.001 0.000 0.318 251 D C 0.911 176.894 176.300 -0.528 0.000 1.234 251 D CA -0.850 52.781 54.000 -0.614 0.000 0.989 251 D CB 0.366 40.990 40.800 -0.294 0.000 1.442 251 D HN 0.056 nan 8.370 nan 0.000 0.537 252 I N -0.364 120.126 120.570 -0.133 0.000 2.286 252 I HA -0.144 4.027 4.170 0.001 0.000 0.245 252 I C 2.237 178.370 176.117 0.027 0.000 1.104 252 I CA 0.897 62.205 61.300 0.013 0.000 1.397 252 I CB -0.161 37.884 38.000 0.075 0.000 1.072 252 I HN 0.454 nan 8.210 nan 0.000 0.417 253 E N 1.179 121.372 120.200 -0.012 0.000 2.058 253 E HA -0.243 4.108 4.350 0.001 0.000 0.194 253 E C 2.231 178.927 176.600 0.161 0.000 0.997 253 E CA 2.466 58.912 56.400 0.077 0.000 0.801 253 E CB -0.113 29.606 29.700 0.033 0.000 0.746 253 E HN 0.564 nan 8.360 nan 0.000 0.450 254 T N -0.276 114.271 114.554 -0.012 0.000 2.821 254 T HA -0.156 4.195 4.350 0.001 0.000 0.267 254 T C 2.071 176.920 174.700 0.248 0.000 1.046 254 T CA 1.165 63.328 62.100 0.105 0.000 1.139 254 T CB -0.412 68.230 68.868 -0.376 0.000 0.871 254 T HN 0.109 nan 8.240 nan 0.000 0.454 255 L N -0.220 121.059 121.223 0.094 0.000 2.046 255 L HA 0.152 4.493 4.340 0.001 0.000 0.208 255 L C 2.293 179.370 176.870 0.344 0.000 1.077 255 L CA 1.500 56.488 54.840 0.246 0.000 0.747 255 L CB -1.125 41.057 42.059 0.206 0.000 0.896 255 L HN 0.456 nan 8.230 nan 0.000 0.432 256 W N 0.393 121.762 121.300 0.115 0.000 2.363 256 W HA -0.231 4.430 4.660 0.001 0.000 0.296 256 W C 2.607 179.191 176.519 0.108 0.000 1.212 256 W CA 1.966 59.353 57.345 0.070 0.000 1.260 256 W CB -0.235 29.227 29.460 0.002 0.000 1.131 256 W HN 0.270 nan 8.180 nan 0.000 0.530 257 Q N 0.014 119.920 119.800 0.176 0.000 2.079 257 Q HA -0.096 4.244 4.340 0.001 0.000 0.200 257 Q C 2.420 178.383 176.000 -0.063 0.000 0.974 257 Q CA 2.485 58.263 55.803 -0.043 0.000 0.840 257 Q CB -0.784 28.003 28.738 0.083 0.000 0.898 257 Q HN 0.255 nan 8.270 nan 0.000 0.430 258 A N 0.391 123.381 122.820 0.283 0.000 1.972 258 A HA -0.197 4.123 4.320 0.001 0.000 0.219 258 A C 1.852 179.694 177.584 0.430 0.000 1.169 258 A CA 1.517 53.777 52.037 0.372 0.000 0.635 258 A CB -0.392 18.975 19.000 0.610 0.000 0.810 258 A HN 0.272 nan 8.150 nan 0.000 0.446 259 E N 0.093 120.479 120.200 0.310 0.000 2.072 259 E HA -0.109 4.242 4.350 0.001 0.000 0.190 259 E C 1.839 178.429 176.600 -0.016 0.000 0.982 259 E CA 1.010 57.528 56.400 0.197 0.000 0.803 259 E CB -0.270 29.434 29.700 0.006 0.000 0.755 259 E HN 0.633 nan 8.360 nan 0.000 0.453 260 K N -0.713 119.525 120.400 -0.270 0.000 2.283 260 K HA -0.070 4.250 4.320 0.001 0.000 0.202 260 K C 1.481 177.969 176.600 -0.187 0.000 1.048 260 K CA 0.981 57.064 56.287 -0.339 0.000 0.948 260 K CB 0.291 32.411 32.500 -0.634 0.000 0.742 260 K HN 0.228 nan 8.250 nan 0.000 0.458 261 G N -0.661 108.059 108.800 -0.132 0.000 4.040 261 G HA2 -0.167 3.794 3.960 0.001 0.000 0.192 261 G HA3 -0.167 3.794 3.960 0.001 0.000 0.192 261 G C 0.605 175.428 174.900 -0.128 0.000 0.963 261 G CA -0.477 44.559 45.100 -0.106 0.000 0.886 261 G HN -0.001 nan 8.290 nan 0.000 0.333 262 L N 0.966 122.054 121.223 -0.225 0.000 2.369 262 L HA 0.029 4.370 4.340 0.001 0.000 0.220 262 L C 2.117 178.879 176.870 -0.181 0.000 1.119 262 L CA 1.955 56.611 54.840 -0.308 0.000 0.780 262 L CB -0.291 41.319 42.059 -0.747 0.000 0.906 262 L HN 0.334 nan 8.230 nan 0.000 0.442 263 V N -4.816 115.020 119.914 -0.129 0.000 4.732 263 V HA 0.094 4.214 4.120 0.001 0.000 0.145 263 V C 0.471 176.428 176.094 -0.227 0.000 1.249 263 V CA -0.587 61.571 62.300 -0.237 0.000 1.164 263 V CB -0.080 31.499 31.823 -0.407 0.000 1.415 263 V HN 0.064 nan 8.190 nan 0.000 0.617 272 P HA 0.224 nan 4.420 nan 0.000 0.271 272 P C -2.466 174.829 177.300 -0.009 0.000 1.233 272 P CA -0.669 62.304 63.100 -0.211 0.000 0.789 272 P CB -0.211 31.179 31.700 -0.518 0.000 0.951 273 P HA -0.083 nan 4.420 nan 0.000 0.265 273 P C -0.464 176.963 177.300 0.212 0.000 1.187 273 P CA 0.044 63.219 63.100 0.125 0.000 0.766 273 P CB 0.330 32.087 31.700 0.096 0.000 0.820 274 Y N 2.965 123.336 120.300 0.118 0.000 2.709 274 Y HA -0.103 4.447 4.550 0.001 0.000 0.348 274 Y C 1.557 177.525 175.900 0.114 0.000 1.267 274 Y CA 1.126 59.304 58.100 0.130 0.000 1.486 274 Y CB 0.550 39.039 38.460 0.048 0.000 1.356 274 Y HN 0.339 nan 8.280 nan 0.000 0.639 275 K N 1.267 121.458 120.400 -0.348 0.000 2.890 275 K HA 0.127 4.448 4.320 0.001 0.000 0.202 275 K C -0.875 175.572 176.600 -0.255 0.000 1.592 275 K CA 0.845 57.037 56.287 -0.158 0.000 1.197 275 K CB 0.384 32.819 32.500 -0.109 0.000 1.913 275 K HN 0.875 nan 8.250 nan 0.000 0.550 276 E N -0.568 119.277 120.200 -0.592 0.000 2.432 276 E HA 0.205 4.555 4.350 0.001 0.000 0.279 276 E C 0.329 176.688 176.600 -0.400 0.000 1.099 276 E CA -0.660 55.544 56.400 -0.326 0.000 0.859 276 E CB 0.447 30.055 29.700 -0.154 0.000 1.402 276 E HN -0.194 nan 8.360 nan 0.000 0.451 277 I N 1.188 121.711 120.570 -0.078 0.000 2.142 277 I HA -0.197 3.973 4.170 0.001 0.000 0.240 277 I C 1.839 177.904 176.117 -0.085 0.000 1.078 277 I CA 1.939 63.261 61.300 0.037 0.000 1.343 277 I CB -0.830 37.270 38.000 0.167 0.000 1.046 277 I HN 0.635 nan 8.210 nan 0.000 0.405 278 S N 0.290 115.869 115.700 -0.203 0.000 2.399 278 S HA -0.113 4.358 4.470 0.001 0.000 0.231 278 S C 2.043 176.228 174.600 -0.691 0.000 1.022 278 S CA 1.126 59.117 58.200 -0.349 0.000 0.983 278 S CB -0.340 62.695 63.200 -0.275 0.000 0.803 278 S HN 0.353 nan 8.310 nan 0.000 0.480 279 V N 1.116 120.548 119.914 -0.803 0.000 2.667 279 V HA -0.123 3.997 4.120 0.001 0.000 0.252 279 V C 2.186 177.807 176.094 -0.789 0.000 1.065 279 V CA 1.742 63.436 62.300 -1.010 0.000 1.083 279 V CB -0.704 30.629 31.823 -0.817 0.000 0.692 279 V HN 0.511 nan 8.190 nan 0.000 0.468 280 H N 0.106 118.860 119.070 -0.527 0.000 2.395 280 H HA -0.083 4.474 4.556 0.001 0.000 0.299 280 H C 2.021 177.282 175.328 -0.112 0.000 1.070 280 H CA 1.885 57.783 56.048 -0.251 0.000 1.356 280 H CB -0.041 29.645 29.762 -0.128 0.000 1.401 280 H HN 0.183 nan 8.280 nan 0.000 0.524 281 V N 0.180 120.011 119.914 -0.139 0.000 2.358 281 V HA -0.197 3.923 4.120 0.001 0.000 0.246 281 V C 2.228 178.292 176.094 -0.049 0.000 1.047 281 V CA 1.702 63.961 62.300 -0.068 0.000 1.035 281 V CB -0.840 30.983 31.823 0.000 0.000 0.658 281 V HN 0.371 nan 8.190 nan 0.000 0.452 282 F N 0.187 119.969 119.950 -0.280 0.000 2.126 282 F HA -0.207 4.320 4.527 0.001 0.000 0.299 282 F C 2.272 178.040 175.800 -0.054 0.000 1.096 282 F CA 1.511 59.409 58.000 -0.170 0.000 1.255 282 F CB -0.433 38.378 39.000 -0.315 0.000 0.997 282 F HN 0.166 nan 8.300 nan 0.000 0.479 283 Y N 0.400 120.615 120.300 -0.141 0.000 2.200 283 Y HA -0.108 4.443 4.550 0.002 0.000 0.290 283 Y C 2.621 178.373 175.900 -0.246 0.000 1.137 283 Y CA 1.283 59.254 58.100 -0.214 0.000 1.163 283 Y CB -1.102 37.246 38.460 -0.187 0.000 0.988 283 Y HN 0.017 nan 8.280 nan 0.000 0.518 284 R N -1.483 118.941 120.500 -0.127 0.000 2.189 284 R HA -0.125 4.216 4.340 0.001 0.000 0.223 284 R C 2.200 178.468 176.300 -0.052 0.000 1.092 284 R CA 1.143 57.160 56.100 -0.137 0.000 0.989 284 R CB -0.659 29.513 30.300 -0.212 0.000 0.876 284 R HN 0.323 nan 8.270 nan 0.000 0.457 285 C N 0.425 119.691 119.300 -0.058 0.000 2.457 285 C HA -0.036 4.425 4.460 0.001 0.000 0.278 285 C C 2.550 177.498 174.990 -0.070 0.000 1.309 285 C CA 0.507 59.506 59.018 -0.030 0.000 1.735 285 C CB -0.547 27.186 27.740 -0.011 0.000 1.992 285 C HN 0.509 nan 8.230 nan 0.000 0.493 286 Q N -0.581 119.129 119.800 -0.150 0.000 2.050 286 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 286 Q C 2.402 178.329 176.000 -0.120 0.000 0.980 286 Q CA 1.864 57.591 55.803 -0.127 0.000 0.840 286 Q CB -0.351 28.313 28.738 -0.123 0.000 0.898 286 Q HN 0.702 nan 8.270 nan 0.000 0.424 287 C N 0.236 119.468 119.300 -0.114 0.000 2.413 287 C HA -0.143 4.318 4.460 0.001 0.000 0.276 287 C C 2.842 177.777 174.990 -0.091 0.000 1.248 287 C CA 1.244 60.187 59.018 -0.125 0.000 1.742 287 C CB -1.082 26.605 27.740 -0.088 0.000 2.017 287 C HN 0.580 nan 8.230 nan 0.000 0.481 288 T N 0.537 115.064 114.554 -0.045 0.000 2.737 288 T HA -0.182 4.169 4.350 0.001 0.000 0.269 288 T C 1.743 176.405 174.700 -0.063 0.000 1.040 288 T CA 2.243 64.330 62.100 -0.021 0.000 1.142 288 T CB -0.416 68.462 68.868 0.017 0.000 0.861 288 T HN 0.643 nan 8.240 nan 0.000 0.456 289 T N 1.469 115.972 114.554 -0.086 0.000 2.812 289 T HA -0.031 4.319 4.350 0.001 0.000 0.264 289 T C 2.168 176.772 174.700 -0.161 0.000 1.042 289 T CA 0.749 62.767 62.100 -0.137 0.000 1.140 289 T CB -0.428 68.379 68.868 -0.102 0.000 0.870 289 T HN 0.170 nan 8.240 nan 0.000 0.445 290 V N 1.554 121.359 119.914 -0.181 0.000 2.407 290 V HA -0.138 3.983 4.120 0.001 0.000 0.248 290 V C 2.620 178.634 176.094 -0.134 0.000 1.055 290 V CA 1.792 63.963 62.300 -0.215 0.000 1.049 290 V CB -0.517 31.070 31.823 -0.393 0.000 0.662 290 V HN 0.391 nan 8.190 nan 0.000 0.455 291 E N 0.407 120.546 120.200 -0.101 0.000 2.072 291 E HA -0.140 4.211 4.350 0.001 0.000 0.190 291 E C 2.212 178.788 176.600 -0.040 0.000 0.982 291 E CA 1.827 58.194 56.400 -0.056 0.000 0.803 291 E CB -0.496 29.186 29.700 -0.029 0.000 0.755 291 E HN 0.538 nan 8.360 nan 0.000 0.453 292 T N -0.043 114.480 114.554 -0.052 0.000 2.867 292 T HA -0.069 4.282 4.350 0.001 0.000 0.268 292 T C 1.818 176.500 174.700 -0.030 0.000 1.057 292 T CA 1.153 63.234 62.100 -0.031 0.000 1.136 292 T CB -0.191 68.625 68.868 -0.086 0.000 0.874 292 T HN 0.001 nan 8.240 nan 0.000 0.466 293 V N 1.346 121.210 119.914 -0.084 0.000 2.515 293 V HA -0.137 3.983 4.120 0.001 0.000 0.250 293 V C 2.568 178.641 176.094 -0.037 0.000 1.058 293 V CA 1.487 63.738 62.300 -0.082 0.000 1.064 293 V CB -0.537 31.213 31.823 -0.123 0.000 0.675 293 V HN 0.385 nan 8.190 nan 0.000 0.461 294 R N -0.075 120.405 120.500 -0.034 0.000 2.066 294 R HA -0.130 4.211 4.340 0.001 0.000 0.232 294 R C 2.350 178.632 176.300 -0.029 0.000 1.131 294 R CA 1.632 57.716 56.100 -0.026 0.000 0.955 294 R CB -0.277 30.006 30.300 -0.029 0.000 0.851 294 R HN 0.603 nan 8.270 nan 0.000 0.432 295 E N 0.718 120.904 120.200 -0.022 0.000 2.110 295 E HA -0.191 4.160 4.350 0.001 0.000 0.193 295 E C 2.021 178.580 176.600 -0.068 0.000 0.988 295 E CA 1.005 57.358 56.400 -0.078 0.000 0.804 295 E CB -0.111 29.595 29.700 0.010 0.000 0.745 295 E HN 0.296 nan 8.360 nan 0.000 0.458 296 L N 0.659 121.948 121.223 0.111 0.000 2.201 296 L HA -0.131 4.209 4.340 0.001 0.000 0.212 296 L C 2.441 179.357 176.870 0.077 0.000 1.105 296 L CA 0.884 55.841 54.840 0.194 0.000 0.775 296 L CB -0.287 41.854 42.059 0.136 0.000 0.913 296 L HN 0.152 nan 8.230 nan 0.000 0.440 297 T N -1.089 113.470 114.554 0.008 0.000 2.770 297 T HA -0.111 4.240 4.350 0.001 0.000 0.263 297 T C 1.758 176.433 174.700 -0.042 0.000 1.039 297 T CA 0.956 63.047 62.100 -0.014 0.000 1.142 297 T CB -0.015 68.858 68.868 0.007 0.000 0.868 297 T HN 0.246 nan 8.240 nan 0.000 0.435 298 E N 0.789 120.958 120.200 -0.052 0.000 2.150 298 E HA -0.039 4.312 4.350 0.001 0.000 0.193 298 E C 1.833 178.382 176.600 -0.085 0.000 0.985 298 E CA 0.568 56.926 56.400 -0.071 0.000 0.814 298 E CB -0.425 29.218 29.700 -0.095 0.000 0.752 298 E HN 0.494 nan 8.360 nan 0.000 0.466 299 F N 1.854 121.638 119.950 -0.277 0.000 2.075 299 F HA -0.129 4.399 4.527 0.000 0.000 0.297 299 F C 2.251 177.930 175.800 -0.202 0.000 1.113 299 F CA 1.574 59.413 58.000 -0.270 0.000 1.218 299 F CB -0.621 38.222 39.000 -0.261 0.000 0.984 299 F HN -0.022 nan 8.300 nan 0.000 0.472 300 A N 0.473 123.001 122.820 -0.486 0.000 1.933 300 A HA -0.189 4.131 4.320 0.001 0.000 0.218 300 A C 2.268 179.483 177.584 -0.616 0.000 1.175 300 A CA 1.754 53.234 52.037 -0.929 0.000 0.628 300 A CB -0.735 17.436 19.000 -1.381 0.000 0.814 300 A HN 0.482 nan 8.150 nan 0.000 0.444 301 K N 0.072 120.333 120.400 -0.232 0.000 2.209 301 K HA -0.037 4.283 4.320 0.001 0.000 0.204 301 K C 1.702 178.303 176.600 0.002 0.000 1.048 301 K CA 1.261 57.576 56.287 0.046 0.000 0.940 301 K CB -0.150 32.386 32.500 0.061 0.000 0.729 301 K HN 0.374 nan 8.250 nan 0.000 0.451 302 S N 0.869 116.515 115.700 -0.089 0.000 2.603 302 S HA 0.069 4.539 4.470 0.001 0.000 0.229 302 S C 0.560 175.159 174.600 -0.002 0.000 0.972 302 S CA 0.420 58.602 58.200 -0.030 0.000 0.935 302 S CB -0.119 63.057 63.200 -0.041 0.000 0.769 302 S HN 0.174 nan 8.310 nan 0.000 0.536 303 I N 2.011 122.522 120.570 -0.099 0.000 2.337 303 I HA 0.221 4.391 4.170 0.001 0.000 0.285 303 I C -1.923 174.200 176.117 0.010 0.000 1.041 303 I CA -2.388 58.842 61.300 -0.118 0.000 1.199 303 I CB 1.749 39.634 38.000 -0.190 0.000 1.370 303 I HN -0.117 nan 8.210 nan 0.000 0.470 304 P HA -0.245 nan 4.420 nan 0.000 0.218 304 P C 1.484 178.805 177.300 0.035 0.000 1.154 304 P CA 1.604 64.714 63.100 0.017 0.000 0.872 304 P CB 0.163 31.857 31.700 -0.010 0.000 0.790 305 S N -1.399 114.337 115.700 0.060 0.000 2.370 305 S HA -0.208 4.262 4.470 0.001 0.000 0.226 305 S C 1.783 176.425 174.600 0.070 0.000 1.033 305 S CA 1.203 59.441 58.200 0.063 0.000 1.011 305 S CB -1.561 61.709 63.200 0.117 0.000 0.852 305 S HN 0.149 nan 8.310 nan 0.000 0.457 306 F N 3.438 123.367 119.950 -0.034 0.000 2.084 306 F HA -0.117 4.410 4.527 0.000 0.000 0.296 306 F C 2.626 178.397 175.800 -0.048 0.000 1.111 306 F CA 1.580 59.555 58.000 -0.041 0.000 1.224 306 F CB -0.603 38.359 39.000 -0.063 0.000 0.991 306 F HN 0.287 nan 8.300 nan 0.000 0.471 307 S N -0.503 115.268 115.700 0.119 0.000 2.507 307 S HA -0.146 4.325 4.470 0.001 0.000 0.235 307 S C 1.989 176.516 174.600 -0.121 0.000 0.988 307 S CA 0.903 59.102 58.200 -0.000 0.000 0.944 307 S CB -1.173 62.080 63.200 0.089 0.000 0.762 307 S HN 0.545 nan 8.310 nan 0.000 0.526 308 S N 1.255 116.872 115.700 -0.139 0.000 2.461 308 S HA 0.216 4.686 4.470 0.001 0.000 0.228 308 S C 0.754 175.167 174.600 -0.313 0.000 1.005 308 S CA -0.345 57.742 58.200 -0.188 0.000 0.942 308 S CB -0.785 62.331 63.200 -0.140 0.000 0.776 308 S HN 0.546 nan 8.310 nan 0.000 0.514 309 L N 1.381 122.412 121.223 -0.321 0.000 2.467 309 L HA 0.303 4.643 4.340 0.001 0.000 0.270 309 L C 0.161 176.832 176.870 -0.332 0.000 1.205 309 L CA -0.708 53.928 54.840 -0.340 0.000 0.828 309 L CB 0.019 41.882 42.059 -0.327 0.000 1.101 309 L HN 0.189 nan 8.230 nan 0.000 0.479 310 F N 1.138 121.016 119.950 -0.120 0.000 2.563 310 F HA -0.060 4.467 4.527 0.000 0.000 0.363 310 F C 1.236 176.971 175.800 -0.109 0.000 1.123 310 F CA -0.303 57.643 58.000 -0.090 0.000 1.307 310 F CB 0.405 39.369 39.000 -0.060 0.000 1.115 310 F HN 0.362 nan 8.300 nan 0.000 0.592 311 L N 3.453 124.751 121.223 0.125 0.000 2.064 311 L HA -0.337 4.004 4.340 0.001 0.000 0.216 311 L C 2.076 178.968 176.870 0.037 0.000 1.077 311 L CA 2.471 57.338 54.840 0.045 0.000 0.766 311 L CB -1.027 41.068 42.059 0.061 0.000 0.890 311 L HN 0.796 nan 8.230 nan 0.000 0.435 312 N N -2.352 116.384 118.700 0.061 0.000 2.120 312 N HA -0.211 4.530 4.740 0.001 0.000 0.188 312 N C 1.503 177.037 175.510 0.039 0.000 1.024 312 N CA 1.354 54.429 53.050 0.042 0.000 0.852 312 N CB -0.463 38.041 38.487 0.027 0.000 1.003 312 N HN 0.271 nan 8.380 nan 0.000 0.424 313 D N 0.395 120.814 120.400 0.031 0.000 2.178 313 D HA -0.102 4.539 4.640 0.001 0.000 0.202 313 D C 2.000 178.282 176.300 -0.029 0.000 0.974 313 D CA 0.795 54.801 54.000 0.009 0.000 0.841 313 D CB -0.126 40.669 40.800 -0.008 0.000 0.953 313 D HN 0.504 nan 8.370 nan 0.000 0.478 314 Q N 0.033 119.767 119.800 -0.108 0.000 2.084 314 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 314 Q C 2.362 178.441 176.000 0.131 0.000 0.978 314 Q CA 0.817 56.542 55.803 -0.129 0.000 0.844 314 Q CB 0.116 28.718 28.738 -0.226 0.000 0.898 314 Q HN 0.159 nan 8.270 nan 0.000 0.426 315 V N 0.428 120.391 119.914 0.082 0.000 2.307 315 V HA -0.243 3.877 4.120 0.001 0.000 0.245 315 V C 2.204 178.351 176.094 0.088 0.000 1.045 315 V CA 2.105 64.455 62.300 0.082 0.000 1.024 315 V CB -0.756 31.096 31.823 0.048 0.000 0.651 315 V HN 0.404 nan 8.190 nan 0.000 0.449 316 T N 0.281 114.900 114.554 0.107 0.000 2.759 316 T HA -0.150 4.201 4.350 0.001 0.000 0.269 316 T C 1.841 176.687 174.700 0.244 0.000 1.042 316 T CA 1.314 63.522 62.100 0.181 0.000 1.140 316 T CB -0.260 68.716 68.868 0.180 0.000 0.864 316 T HN 0.111 nan 8.240 nan 0.000 0.455 317 L N 0.563 121.907 121.223 0.202 0.000 2.005 317 L HA 0.049 4.390 4.340 0.001 0.000 0.207 317 L C 2.231 179.218 176.870 0.195 0.000 1.072 317 L CA 1.353 56.330 54.840 0.229 0.000 0.744 317 L CB -1.226 41.016 42.059 0.305 0.000 0.895 317 L HN 0.215 nan 8.230 nan 0.000 0.433 318 L N -0.112 121.217 121.223 0.178 0.000 2.046 318 L HA -0.227 4.114 4.340 0.001 0.000 0.208 318 L C 2.559 179.433 176.870 0.006 0.000 1.077 318 L CA 1.636 56.529 54.840 0.089 0.000 0.747 318 L CB -1.150 40.964 42.059 0.092 0.000 0.896 318 L HN 0.370 nan 8.230 nan 0.000 0.432 319 K N -1.243 119.137 120.400 -0.033 0.000 2.032 319 K HA -0.236 4.084 4.320 0.001 0.000 0.209 319 K C 1.933 178.379 176.600 -0.258 0.000 1.048 319 K CA 1.852 58.020 56.287 -0.198 0.000 0.927 319 K CB -0.257 32.051 32.500 -0.321 0.000 0.712 319 K HN 0.258 nan 8.250 nan 0.000 0.441 320 Y N -0.966 119.343 120.300 0.014 0.000 2.490 320 Y HA 0.178 4.729 4.550 0.001 0.000 0.281 320 Y C 1.940 177.847 175.900 0.011 0.000 1.174 320 Y CA 0.609 58.718 58.100 0.015 0.000 1.295 320 Y CB 0.812 39.284 38.460 0.021 0.000 1.062 320 Y HN 0.245 nan 8.280 nan 0.000 0.522 321 G N -1.159 107.707 108.800 0.110 0.000 2.833 321 G HA2 0.018 3.978 3.960 0.001 0.000 0.214 321 G HA3 0.018 3.978 3.960 0.001 0.000 0.214 321 G C 1.495 176.377 174.900 -0.029 0.000 1.075 321 G CA 0.611 45.742 45.100 0.052 0.000 0.799 321 G HN 0.239 nan 8.290 nan 0.000 0.541 322 V N -1.125 118.743 119.914 -0.077 0.000 2.343 322 V HA -0.184 3.937 4.120 0.001 0.000 0.247 322 V C 2.219 178.110 176.094 -0.337 0.000 1.051 322 V CA 2.316 64.503 62.300 -0.188 0.000 1.036 322 V CB -1.225 30.458 31.823 -0.232 0.000 0.654 322 V HN 0.330 nan 8.190 nan 0.000 0.451 323 H N 0.671 119.571 119.070 -0.283 0.000 2.387 323 H HA -0.038 4.519 4.556 0.001 0.000 0.299 323 H C 2.440 177.384 175.328 -0.641 0.000 1.090 323 H CA 2.047 57.783 56.048 -0.520 0.000 1.332 323 H CB -0.043 29.522 29.762 -0.328 0.000 1.386 323 H HN 0.570 nan 8.280 nan 0.000 0.516 324 E N 0.090 120.173 120.200 -0.195 0.000 2.051 324 E HA -0.167 4.184 4.350 0.001 0.000 0.192 324 E C 2.439 178.932 176.600 -0.178 0.000 0.991 324 E CA 0.807 57.120 56.400 -0.144 0.000 0.799 324 E CB -0.108 29.555 29.700 -0.063 0.000 0.748 324 E HN 0.515 nan 8.360 nan 0.000 0.449 325 A N 1.125 123.847 122.820 -0.165 0.000 1.969 325 A HA -0.149 4.172 4.320 0.001 0.000 0.218 325 A C 2.143 179.610 177.584 -0.194 0.000 1.169 325 A CA 0.901 52.865 52.037 -0.121 0.000 0.635 325 A CB -0.509 18.441 19.000 -0.083 0.000 0.810 325 A HN 0.138 nan 8.150 nan 0.000 0.445 326 I N -1.422 118.939 120.570 -0.348 0.000 2.179 326 I HA -0.231 3.940 4.170 0.001 0.000 0.242 326 I C 1.950 177.911 176.117 -0.260 0.000 1.088 326 I CA 1.278 62.343 61.300 -0.391 0.000 1.357 326 I CB -0.318 37.322 38.000 -0.600 0.000 1.051 326 I HN 0.302 nan 8.210 nan 0.000 0.409 327 F N 0.775 120.639 119.950 -0.143 0.000 2.407 327 F HA -0.024 4.504 4.527 0.001 0.000 0.299 327 F C 2.452 178.193 175.800 -0.098 0.000 1.097 327 F CA 0.593 58.488 58.000 -0.175 0.000 1.422 327 F CB -1.351 37.455 39.000 -0.322 0.000 1.067 327 F HN -0.000 nan 8.300 nan 0.000 0.539 328 A N 0.076 122.922 122.820 0.042 0.000 1.854 328 A HA -0.140 4.181 4.320 0.001 0.000 0.214 328 A C 2.238 179.872 177.584 0.083 0.000 1.192 328 A CA 1.373 53.437 52.037 0.044 0.000 0.611 328 A CB -0.672 18.429 19.000 0.167 0.000 0.832 328 A HN 0.283 nan 8.150 nan 0.000 0.442 329 M N -0.408 119.202 119.600 0.017 0.000 2.394 329 M HA 0.014 4.494 4.480 0.001 0.000 0.264 329 M C 1.954 178.250 176.300 -0.008 0.000 1.073 329 M CA 0.611 55.891 55.300 -0.034 0.000 1.111 329 M CB -0.205 32.266 32.600 -0.214 0.000 1.401 329 M HN 0.360 nan 8.290 nan 0.000 0.448 330 L N 0.511 121.748 121.223 0.023 0.000 2.201 330 L HA -0.097 4.244 4.340 0.001 0.000 0.212 330 L C 2.434 179.320 176.870 0.026 0.000 1.105 330 L CA 1.529 56.383 54.840 0.024 0.000 0.775 330 L CB -0.779 41.325 42.059 0.075 0.000 0.913 330 L HN 0.257 nan 8.230 nan 0.000 0.440 331 A N -1.065 121.811 122.820 0.093 0.000 2.019 331 A HA -0.156 4.165 4.320 0.001 0.000 0.219 331 A C 2.389 180.031 177.584 0.096 0.000 1.164 331 A CA 1.669 53.775 52.037 0.115 0.000 0.644 331 A CB -0.376 18.776 19.000 0.253 0.000 0.805 331 A HN 0.521 nan 8.150 nan 0.000 0.449 332 S N -0.029 115.723 115.700 0.086 0.000 2.368 332 S HA -0.092 4.379 4.470 0.001 0.000 0.224 332 S C 1.458 176.096 174.600 0.064 0.000 1.029 332 S CA 1.349 59.591 58.200 0.070 0.000 0.988 332 S CB -0.449 62.786 63.200 0.058 0.000 0.838 332 S HN 0.813 nan 8.310 nan 0.000 0.462 333 I N -0.597 120.004 120.570 0.053 0.000 3.864 333 I HA 0.396 4.567 4.170 0.001 0.000 0.326 333 I C -0.611 175.565 176.117 0.098 0.000 1.444 333 I CA -0.281 61.065 61.300 0.076 0.000 1.195 333 I CB 0.004 38.040 38.000 0.059 0.000 1.124 333 I HN -0.104 nan 8.210 nan 0.000 0.407 334 V N 2.459 122.426 119.914 0.088 0.000 2.789 334 V HA 0.514 4.635 4.120 0.001 0.000 0.311 334 V C -0.833 175.369 176.094 0.180 0.000 1.073 334 V CA -0.471 61.894 62.300 0.109 0.000 0.921 334 V CB 2.226 34.002 31.823 -0.077 0.000 1.009 334 V HN 0.697 nan 8.190 nan 0.000 0.426 335 N N 1.898 120.772 118.700 0.290 0.000 2.774 335 N HA 0.386 5.127 4.740 0.001 0.000 0.264 335 N C 0.386 176.083 175.510 0.311 0.000 1.415 335 N CA -0.794 52.405 53.050 0.249 0.000 0.815 335 N CB 0.910 39.525 38.487 0.213 0.000 1.514 335 N HN 0.503 nan 8.380 nan 0.000 0.523 336 K N -1.337 119.189 120.400 0.211 0.000 2.286 336 K HA -0.135 4.186 4.320 0.001 0.000 0.203 336 K C -0.321 176.340 176.600 0.101 0.000 1.045 336 K CA 1.588 57.971 56.287 0.160 0.000 0.935 336 K CB -0.266 32.288 32.500 0.090 0.000 0.737 336 K HN 0.460 nan 8.250 nan 0.000 0.460 337 D N 0.455 120.965 120.400 0.185 0.000 2.367 337 D HA 0.139 4.779 4.640 0.001 0.000 0.207 337 D C 0.902 177.283 176.300 0.136 0.000 1.034 337 D CA 0.860 54.960 54.000 0.166 0.000 0.861 337 D CB 1.051 42.001 40.800 0.249 0.000 0.943 337 D HN 0.452 nan 8.370 nan 0.000 0.515 338 G N 0.378 109.310 108.800 0.220 0.000 2.317 338 G HA2 0.391 4.352 3.960 0.001 0.000 0.293 338 G HA3 0.391 4.352 3.960 0.001 0.000 0.293 338 G C -2.013 172.889 174.900 0.004 0.000 1.287 338 G CA -0.691 44.333 45.100 -0.127 0.000 0.850 338 G HN 0.151 nan 8.290 nan 0.000 0.515 339 L N -1.411 119.636 121.223 -0.293 0.000 2.388 339 L HA 0.906 5.247 4.340 0.001 0.000 0.264 339 L C -0.779 176.074 176.870 -0.029 0.000 0.998 339 L CA -1.258 53.557 54.840 -0.041 0.000 0.817 339 L CB 1.890 43.944 42.059 -0.009 0.000 1.338 339 L HN 0.564 nan 8.230 nan 0.000 0.414 340 L N 3.403 124.727 121.223 0.168 0.000 2.397 340 L HA 0.609 4.950 4.340 0.001 0.000 0.271 340 L C 0.115 177.044 176.870 0.098 0.000 1.148 340 L CA -0.430 54.525 54.840 0.192 0.000 0.825 340 L CB 1.465 43.627 42.059 0.172 0.000 1.117 340 L HN 0.666 nan 8.230 nan 0.000 0.456 341 V N -0.025 119.930 119.914 0.069 0.000 3.160 341 V HA 0.852 4.973 4.120 0.001 0.000 0.310 341 V C 0.111 176.160 176.094 -0.076 0.000 1.181 341 V CA -0.858 61.469 62.300 0.045 0.000 1.047 341 V CB 1.459 33.345 31.823 0.105 0.000 1.068 341 V HN 1.012 nan 8.190 nan 0.000 0.441 342 A N 1.931 124.710 122.820 -0.069 0.000 2.136 342 A HA -0.165 4.155 4.320 0.001 0.000 0.274 342 A C 0.970 178.487 177.584 -0.111 0.000 1.388 342 A CA 1.185 53.108 52.037 -0.189 0.000 0.741 342 A CB -2.414 16.140 19.000 -0.743 0.000 1.173 342 A HN 2.337 nan 8.150 nan 0.000 0.329 343 N N -1.628 117.058 118.700 -0.023 0.000 2.661 343 N HA -0.177 4.563 4.740 0.001 0.000 0.249 343 N C 1.682 177.184 175.510 -0.013 0.000 1.142 343 N CA 3.193 56.236 53.050 -0.011 0.000 0.727 343 N CB -1.133 37.345 38.487 -0.014 0.000 1.099 343 N HN 2.567 nan 8.380 nan 0.000 0.558 344 G N -3.153 105.640 108.800 -0.011 0.000 2.195 344 G HA2 -0.327 3.634 3.960 0.001 0.000 0.246 344 G HA3 -0.327 3.634 3.960 0.001 0.000 0.246 344 G C 0.967 175.865 174.900 -0.004 0.000 0.984 344 G CA 1.069 46.176 45.100 0.012 0.000 0.633 344 G HN 1.177 nan 8.290 nan 0.000 0.525 345 S N -0.235 115.432 115.700 -0.055 0.000 2.453 345 S HA 0.447 4.917 4.470 0.001 0.000 0.231 345 S C 1.352 175.929 174.600 -0.038 0.000 1.005 345 S CA 1.303 59.466 58.200 -0.061 0.000 0.949 345 S CB 0.299 63.431 63.200 -0.112 0.000 0.774 345 S HN 1.755 nan 8.310 nan 0.000 0.510 346 G N 0.051 108.813 108.800 -0.064 0.000 2.600 346 G HA2 0.639 4.599 3.960 0.001 0.000 0.303 346 G HA3 0.639 4.599 3.960 0.001 0.000 0.303 346 G C -1.746 173.238 174.900 0.139 0.000 1.253 346 G CA -0.996 44.102 45.100 -0.003 0.000 0.974 346 G HN 0.251 nan 8.290 nan 0.000 0.483 347 F N 1.385 121.325 119.950 -0.018 0.000 2.745 347 F HA 0.493 5.020 4.527 0.001 0.000 0.343 347 F C -0.746 175.085 175.800 0.051 0.000 1.196 347 F CA -0.773 57.243 58.000 0.027 0.000 1.021 347 F CB 1.665 40.676 39.000 0.019 0.000 1.297 347 F HN 0.349 nan 8.300 nan 0.000 0.486 348 V N 4.455 124.216 119.914 -0.255 0.000 2.498 348 V HA 0.333 4.454 4.120 0.001 0.000 0.279 348 V C 0.400 176.283 176.094 -0.351 0.000 1.048 348 V CA -0.319 61.910 62.300 -0.117 0.000 0.967 348 V CB 1.546 33.435 31.823 0.111 0.000 0.988 348 V HN 0.814 nan 8.190 nan 0.000 0.473 349 T N 2.326 116.821 114.554 -0.098 0.000 2.897 349 T HA 0.255 4.606 4.350 0.001 0.000 0.294 349 T C 1.042 175.730 174.700 -0.020 0.000 1.004 349 T CA -0.448 61.604 62.100 -0.079 0.000 1.106 349 T CB 1.102 70.027 68.868 0.095 0.000 0.949 349 T HN 0.653 nan 8.240 nan 0.000 0.520 350 R N 0.888 121.288 120.500 -0.167 0.000 2.081 350 R HA -0.131 4.210 4.340 0.001 0.000 0.235 350 R C 2.099 178.280 176.300 -0.198 0.000 1.131 350 R CA 1.606 57.474 56.100 -0.388 0.000 0.960 350 R CB -0.302 29.490 30.300 -0.846 0.000 0.856 350 R HN 0.828 nan 8.270 nan 0.000 0.436 351 E N -0.034 120.114 120.200 -0.088 0.000 2.085 351 E HA -0.212 4.139 4.350 0.001 0.000 0.194 351 E C 1.515 178.156 176.600 0.068 0.000 0.994 351 E CA 1.435 57.827 56.400 -0.015 0.000 0.801 351 E CB -0.372 29.343 29.700 0.024 0.000 0.743 351 E HN 0.381 nan 8.360 nan 0.000 0.453 352 F N -0.029 119.915 119.950 -0.010 0.000 2.186 352 F HA -0.113 4.414 4.527 0.001 0.000 0.299 352 F C 1.616 177.429 175.800 0.022 0.000 1.090 352 F CA 0.809 58.824 58.000 0.024 0.000 1.307 352 F CB -0.278 38.750 39.000 0.047 0.000 1.019 352 F HN 0.064 nan 8.300 nan 0.000 0.489 353 L N 0.744 121.858 121.223 -0.182 0.000 2.083 353 L HA -0.124 4.217 4.340 0.001 0.000 0.209 353 L C 2.514 179.274 176.870 -0.184 0.000 1.083 353 L CA 1.574 56.269 54.840 -0.243 0.000 0.752 353 L CB -1.264 40.785 42.059 -0.016 0.000 0.899 353 L HN 0.129 nan 8.230 nan 0.000 0.433 354 R N -0.861 119.563 120.500 -0.126 0.000 2.092 354 R HA -0.099 4.241 4.340 0.001 0.000 0.231 354 R C 2.328 178.578 176.300 -0.084 0.000 1.119 354 R CA 1.322 57.370 56.100 -0.086 0.000 0.970 354 R CB -0.459 29.796 30.300 -0.075 0.000 0.864 354 R HN 0.495 nan 8.270 nan 0.000 0.440 355 S N 0.779 116.423 115.700 -0.094 0.000 2.500 355 S HA -0.042 4.429 4.470 0.001 0.000 0.239 355 S C 1.015 175.561 174.600 -0.090 0.000 0.989 355 S CA 0.323 58.488 58.200 -0.059 0.000 0.951 355 S CB -0.465 62.743 63.200 0.013 0.000 0.759 355 S HN 0.111 nan 8.310 nan 0.000 0.523 356 L N 1.257 122.379 121.223 -0.168 0.000 2.473 356 L HA 0.209 4.549 4.340 0.001 0.000 0.265 356 L C 1.378 178.226 176.870 -0.036 0.000 1.243 356 L CA -0.560 54.200 54.840 -0.134 0.000 0.822 356 L CB 0.081 42.040 42.059 -0.167 0.000 1.101 356 L HN 0.173 nan 8.230 nan 0.000 0.507 357 R N 0.677 121.187 120.500 0.016 0.000 2.570 357 R HA -0.081 4.259 4.340 0.001 0.000 0.277 357 R C 1.028 177.353 176.300 0.042 0.000 1.039 357 R CA -0.053 56.082 56.100 0.058 0.000 1.065 357 R CB 0.547 30.930 30.300 0.138 0.000 0.964 357 R HN 0.407 nan 8.270 nan 0.000 0.428 358 K N 5.228 125.616 120.400 -0.021 0.000 2.097 358 K HA -0.179 4.141 4.320 0.001 0.000 0.214 358 K C -0.915 175.597 176.600 -0.147 0.000 1.052 358 K CA 2.117 58.363 56.287 -0.069 0.000 0.932 358 K CB -0.911 31.545 32.500 -0.072 0.000 0.716 358 K HN 0.459 nan 8.250 nan 0.000 0.455 359 P HA -0.151 nan 4.420 nan 0.000 0.215 359 P C 1.047 177.962 177.300 -0.642 0.000 1.153 359 P CA 1.544 64.329 63.100 -0.525 0.000 0.853 359 P CB -0.118 31.114 31.700 -0.779 0.000 0.788 360 F N 0.862 120.665 119.950 -0.244 0.000 2.473 360 F HA 0.006 4.534 4.527 0.001 0.000 0.294 360 F C 2.563 178.299 175.800 -0.106 0.000 1.103 360 F CA 1.159 59.007 58.000 -0.253 0.000 1.442 360 F CB -1.228 37.589 39.000 -0.305 0.000 1.097 360 F HN -0.052 nan 8.300 nan 0.000 0.547 361 S N -1.018 114.714 115.700 0.054 0.000 2.522 361 S HA -0.097 4.374 4.470 0.001 0.000 0.227 361 S C 1.372 175.978 174.600 0.010 0.000 0.986 361 S CA 0.782 58.996 58.200 0.023 0.000 0.929 361 S CB -0.362 62.829 63.200 -0.014 0.000 0.769 361 S HN 0.245 nan 8.310 nan 0.000 0.529 362 D N 2.577 122.962 120.400 -0.024 0.000 2.183 362 D HA 0.020 4.660 4.640 0.001 0.000 0.203 362 D C 1.870 178.179 176.300 0.014 0.000 0.969 362 D CA 1.120 55.104 54.000 -0.027 0.000 0.842 362 D CB -0.260 40.495 40.800 -0.076 0.000 0.957 362 D HN 0.717 nan 8.370 nan 0.000 0.484 363 I N -2.140 118.463 120.570 0.055 0.000 3.291 363 I HA -0.066 4.105 4.170 0.001 0.000 0.279 363 I C 1.592 177.777 176.117 0.113 0.000 1.294 363 I CA 0.323 61.712 61.300 0.149 0.000 1.428 363 I CB 0.024 38.206 38.000 0.303 0.000 1.070 363 I HN -0.192 nan 8.210 nan 0.000 0.478 364 I N 1.499 122.131 120.570 0.103 0.000 2.260 364 I HA -0.107 4.063 4.170 0.001 0.000 0.237 364 I C 2.590 178.812 176.117 0.174 0.000 1.075 364 I CA 1.228 62.608 61.300 0.134 0.000 1.376 364 I CB -1.243 36.844 38.000 0.146 0.000 1.107 364 I HN 0.268 nan 8.210 nan 0.000 0.420 365 E N 1.705 121.987 120.200 0.137 0.000 2.130 365 E HA -0.188 4.162 4.350 0.001 0.000 0.196 365 E C -0.798 175.884 176.600 0.136 0.000 0.998 365 E CA 1.843 58.332 56.400 0.147 0.000 0.806 365 E CB -1.160 28.573 29.700 0.055 0.000 0.738 365 E HN 0.239 nan 8.360 nan 0.000 0.459 366 P HA -0.107 nan 4.420 nan 0.000 0.218 366 P C 0.721 178.019 177.300 -0.004 0.000 1.149 366 P CA 1.558 64.666 63.100 0.014 0.000 0.817 366 P CB 0.085 31.756 31.700 -0.049 0.000 0.785 367 K N -1.537 118.808 120.400 -0.092 0.000 2.147 367 K HA -0.066 4.254 4.320 0.001 0.000 0.205 367 K C 1.698 178.280 176.600 -0.030 0.000 1.049 367 K CA 1.376 57.554 56.287 -0.181 0.000 0.936 367 K CB -1.018 31.276 32.500 -0.343 0.000 0.722 367 K HN 0.133 nan 8.250 nan 0.000 0.446 368 F N 1.150 121.114 119.950 0.023 0.000 2.206 368 F HA -0.058 4.470 4.527 0.001 0.000 0.298 368 F C 1.935 177.770 175.800 0.058 0.000 1.090 368 F CA 1.130 59.158 58.000 0.047 0.000 1.323 368 F CB -0.074 38.942 39.000 0.027 0.000 1.028 368 F HN 0.079 nan 8.300 nan 0.000 0.492 369 E N -0.481 119.865 120.200 0.245 0.000 2.077 369 E HA -0.253 4.098 4.350 0.001 0.000 0.193 369 E C 1.990 178.678 176.600 0.146 0.000 0.989 369 E CA 1.528 58.025 56.400 0.162 0.000 0.800 369 E CB -0.415 29.360 29.700 0.125 0.000 0.746 369 E HN 0.453 nan 8.360 nan 0.000 0.452 370 F N 1.386 121.355 119.950 0.031 0.000 2.128 370 F HA -0.081 4.447 4.527 0.001 0.000 0.295 370 F C 2.220 178.055 175.800 0.059 0.000 1.100 370 F CA 1.274 59.285 58.000 0.018 0.000 1.260 370 F CB -0.237 38.731 39.000 -0.053 0.000 1.009 370 F HN -0.054 nan 8.300 nan 0.000 0.476 371 A N 0.608 123.444 122.820 0.028 0.000 1.883 371 A HA -0.192 4.128 4.320 0.001 0.000 0.217 371 A C 2.324 179.900 177.584 -0.014 0.000 1.186 371 A CA 2.719 54.745 52.037 -0.019 0.000 0.624 371 A CB -1.729 17.282 19.000 0.018 0.000 0.822 371 A HN 0.534 nan 8.150 nan 0.000 0.444 372 V N -2.123 117.817 119.914 0.042 0.000 2.407 372 V HA -0.211 3.910 4.120 0.001 0.000 0.248 372 V C 1.995 178.081 176.094 -0.014 0.000 1.055 372 V CA 2.352 64.679 62.300 0.045 0.000 1.049 372 V CB -0.898 30.978 31.823 0.088 0.000 0.662 372 V HN 0.496 nan 8.190 nan 0.000 0.455 373 K N -0.754 119.617 120.400 -0.049 0.000 2.148 373 K HA -0.013 4.308 4.320 0.001 0.000 0.204 373 K C 1.954 178.489 176.600 -0.109 0.000 1.050 373 K CA 1.644 57.890 56.287 -0.069 0.000 0.942 373 K CB -0.282 32.183 32.500 -0.059 0.000 0.724 373 K HN 0.542 nan 8.250 nan 0.000 0.446 374 F N 2.412 122.119 119.950 -0.404 0.000 2.234 374 F HA -0.053 4.475 4.527 0.001 0.000 0.296 374 F C 1.592 177.237 175.800 -0.257 0.000 1.089 374 F CA 1.045 58.778 58.000 -0.444 0.000 1.343 374 F CB -0.067 38.487 39.000 -0.742 0.000 1.040 374 F HN -0.007 nan 8.300 nan 0.000 0.498 375 N N 0.567 119.188 118.700 -0.133 0.000 2.453 375 N HA -0.060 4.681 4.740 0.001 0.000 0.183 375 N C 1.739 177.156 175.510 -0.155 0.000 1.041 375 N CA 0.964 53.927 53.050 -0.145 0.000 0.900 375 N CB -0.465 38.002 38.487 -0.032 0.000 0.961 375 N HN 0.349 nan 8.380 nan 0.000 0.443 376 A N 0.107 122.841 122.820 -0.143 0.000 2.206 376 A HA 0.093 4.414 4.320 0.001 0.000 0.211 376 A C 1.984 179.484 177.584 -0.140 0.000 1.158 376 A CA 0.308 52.280 52.037 -0.107 0.000 0.761 376 A CB -0.306 18.651 19.000 -0.072 0.000 0.801 376 A HN 0.201 nan 8.150 nan 0.000 0.473 377 L N -1.081 119.993 121.223 -0.248 0.000 2.492 377 L HA 0.039 4.379 4.340 0.001 0.000 0.223 377 L C 0.327 177.062 176.870 -0.226 0.000 1.132 377 L CA 0.287 54.963 54.840 -0.274 0.000 0.850 377 L CB -0.393 41.394 42.059 -0.453 0.000 0.966 377 L HN 0.450 nan 8.230 nan 0.000 0.454 378 E N 0.588 120.674 120.200 -0.190 0.000 2.440 378 E HA -0.226 4.125 4.350 0.001 0.000 0.246 378 E C -0.094 176.486 176.600 -0.034 0.000 1.165 378 E CA 0.057 56.405 56.400 -0.086 0.000 0.726 378 E CB -1.614 28.082 29.700 -0.006 0.000 1.271 378 E HN 0.459 nan 8.360 nan 0.000 0.397 379 L N 0.935 122.048 121.223 -0.183 0.000 2.473 379 L HA 0.145 4.486 4.340 0.001 0.000 0.268 379 L C 0.983 177.825 176.870 -0.046 0.000 1.215 379 L CA 0.162 54.922 54.840 -0.132 0.000 0.823 379 L CB 0.205 42.071 42.059 -0.322 0.000 1.099 379 L HN 0.143 nan 8.230 nan 0.000 0.483 380 D N -1.553 118.850 120.400 0.005 0.000 2.553 380 D HA 0.128 4.769 4.640 0.001 0.000 0.249 380 D C 0.205 176.463 176.300 -0.070 0.000 1.062 380 D CA -0.661 53.334 54.000 -0.009 0.000 1.085 380 D CB 0.638 41.442 40.800 0.006 0.000 1.350 380 D HN 0.364 nan 8.370 nan 0.000 0.575 381 D N -0.550 119.821 120.400 -0.049 0.000 2.182 381 D HA -0.169 4.472 4.640 0.001 0.000 0.201 381 D C 1.815 177.785 176.300 -0.550 0.000 0.986 381 D CA 1.966 55.870 54.000 -0.159 0.000 0.847 381 D CB -0.032 40.898 40.800 0.217 0.000 0.942 381 D HN 0.498 nan 8.370 nan 0.000 0.467 382 S N 0.703 115.996 115.700 -0.678 0.000 2.406 382 S HA -0.120 4.351 4.470 0.001 0.000 0.228 382 S C 1.470 175.729 174.600 -0.568 0.000 1.020 382 S CA 0.756 58.328 58.200 -1.047 0.000 0.965 382 S CB 0.055 62.768 63.200 -0.813 0.000 0.798 382 S HN 0.053 nan 8.310 nan 0.000 0.488 383 D N 2.113 122.369 120.400 -0.241 0.000 2.103 383 D HA 0.071 4.711 4.640 0.001 0.000 0.199 383 D C 2.085 178.331 176.300 -0.090 0.000 0.978 383 D CA 0.823 54.770 54.000 -0.089 0.000 0.829 383 D CB -0.531 40.275 40.800 0.011 0.000 0.981 383 D HN 0.351 nan 8.370 nan 0.000 0.464 384 L N 1.033 122.165 121.223 -0.152 0.000 2.079 384 L HA -0.189 4.152 4.340 0.001 0.000 0.210 384 L C 2.579 179.411 176.870 -0.064 0.000 1.081 384 L CA 1.141 55.941 54.840 -0.065 0.000 0.752 384 L CB -0.458 41.560 42.059 -0.069 0.000 0.896 384 L HN -0.014 nan 8.230 nan 0.000 0.433 385 A N 0.194 122.787 122.820 -0.379 0.000 1.883 385 A HA -0.190 4.131 4.320 0.001 0.000 0.217 385 A C 2.239 179.938 177.584 0.192 0.000 1.186 385 A CA 1.553 53.508 52.037 -0.137 0.000 0.624 385 A CB -0.721 18.191 19.000 -0.147 0.000 0.822 385 A HN 0.357 nan 8.150 nan 0.000 0.444 386 L N -2.303 118.962 121.223 0.071 0.000 2.046 386 L HA -0.153 4.188 4.340 0.001 0.000 0.208 386 L C 2.472 179.480 176.870 0.231 0.000 1.077 386 L CA 1.546 56.468 54.840 0.137 0.000 0.747 386 L CB -0.536 41.555 42.059 0.053 0.000 0.896 386 L HN 0.482 nan 8.230 nan 0.000 0.432 387 F N 0.670 120.673 119.950 0.089 0.000 2.069 387 F HA -0.285 4.243 4.527 0.001 0.000 0.298 387 F C 2.388 178.271 175.800 0.138 0.000 1.113 387 F CA 1.582 59.652 58.000 0.117 0.000 1.214 387 F CB -0.068 39.011 39.000 0.131 0.000 0.978 387 F HN -0.108 nan 8.300 nan 0.000 0.474 388 I N 0.581 121.341 120.570 0.317 0.000 2.286 388 I HA -0.266 3.905 4.170 0.001 0.000 0.248 388 I C 2.706 178.997 176.117 0.291 0.000 1.115 388 I CA 1.441 62.879 61.300 0.229 0.000 1.392 388 I CB -2.226 35.871 38.000 0.163 0.000 1.065 388 I HN 0.241 nan 8.210 nan 0.000 0.418 389 A N 0.915 123.973 122.820 0.398 0.000 1.902 389 A HA -0.084 4.236 4.320 0.001 0.000 0.217 389 A C 2.544 180.206 177.584 0.130 0.000 1.181 389 A CA 1.853 54.063 52.037 0.289 0.000 0.623 389 A CB -0.698 18.435 19.000 0.222 0.000 0.818 389 A HN 0.407 nan 8.150 nan 0.000 0.443 390 A N -0.449 122.418 122.820 0.079 0.000 2.015 390 A HA 0.031 4.351 4.320 0.001 0.000 0.219 390 A C 2.070 179.622 177.584 -0.053 0.000 1.163 390 A CA 1.294 53.338 52.037 0.012 0.000 0.646 390 A CB -0.476 18.510 19.000 -0.024 0.000 0.806 390 A HN 0.505 nan 8.150 nan 0.000 0.448 391 I N -0.254 120.253 120.570 -0.105 0.000 2.277 391 I HA -0.165 4.006 4.170 0.001 0.000 0.243 391 I C 2.099 178.211 176.117 -0.008 0.000 1.094 391 I CA 0.664 61.898 61.300 -0.111 0.000 1.393 391 I CB -0.203 37.699 38.000 -0.163 0.000 1.078 391 I HN 0.214 nan 8.210 nan 0.000 0.417 392 I N 0.740 121.334 120.570 0.040 0.000 2.142 392 I HA -0.194 3.976 4.170 0.001 0.000 0.240 392 I C 1.330 177.512 176.117 0.109 0.000 1.078 392 I CA 1.391 62.732 61.300 0.068 0.000 1.343 392 I CB -0.981 37.041 38.000 0.036 0.000 1.046 392 I HN 0.123 nan 8.210 nan 0.000 0.405 393 L N 1.504 122.792 121.223 0.107 0.000 2.384 393 L HA 0.058 4.399 4.340 0.001 0.000 0.258 393 L C 0.058 176.980 176.870 0.086 0.000 1.266 393 L CA 0.288 55.211 54.840 0.138 0.000 1.162 393 L CB -0.147 42.005 42.059 0.156 0.000 1.375 393 L HN 0.211 nan 8.230 nan 0.000 0.420 394 C N 0.833 120.179 119.300 0.076 0.000 2.322 394 C HA 0.601 5.061 4.460 0.001 0.000 0.324 394 C C 1.831 176.842 174.990 0.035 0.000 1.284 394 C CA -0.483 58.559 59.018 0.041 0.000 1.606 394 C CB 0.576 28.331 27.740 0.025 0.000 2.251 394 C HN 0.899 nan 8.230 nan 0.000 0.502 395 G N 2.718 111.530 108.800 0.020 0.000 2.448 395 G HA2 -0.105 3.856 3.960 0.001 0.000 0.218 395 G HA3 -0.105 3.856 3.960 0.001 0.000 0.218 395 G C 0.719 175.615 174.900 -0.008 0.000 1.135 395 G CA 1.118 46.224 45.100 0.011 0.000 0.784 395 G HN 0.924 nan 8.290 nan 0.000 0.543 396 D N -0.255 120.133 120.400 -0.021 0.000 2.370 396 D HA 0.107 4.747 4.640 0.001 0.000 0.230 396 D C 0.724 176.970 176.300 -0.090 0.000 1.143 396 D CA -0.526 53.447 54.000 -0.045 0.000 0.834 396 D CB 0.152 40.928 40.800 -0.040 0.000 0.944 396 D HN -0.101 nan 8.370 nan 0.000 0.504 397 R N 1.234 121.679 120.500 -0.092 0.000 2.543 397 R HA 0.269 4.610 4.340 0.001 0.000 0.277 397 R C -2.334 173.803 176.300 -0.272 0.000 1.074 397 R CA -2.089 53.889 56.100 -0.204 0.000 1.076 397 R CB -0.431 29.827 30.300 -0.070 0.000 0.993 397 R HN 0.118 nan 8.270 nan 0.000 0.459 398 P HA 0.021 nan 4.420 nan 0.000 0.261 398 P C 0.527 177.745 177.300 -0.137 0.000 1.203 398 P CA 0.878 63.757 63.100 -0.368 0.000 0.767 398 P CB 0.374 31.734 31.700 -0.567 0.000 0.785 399 G N 2.647 111.415 108.800 -0.054 0.000 2.143 399 G HA2 -0.260 3.701 3.960 0.001 0.000 0.249 399 G HA3 -0.260 3.701 3.960 0.001 0.000 0.249 399 G C 0.085 174.999 174.900 0.023 0.000 0.981 399 G CA -0.582 44.524 45.100 0.009 0.000 0.665 399 G HN 0.487 nan 8.290 nan 0.000 0.528 400 L N 0.112 121.339 121.223 0.006 0.000 2.490 400 L HA 0.269 4.610 4.340 0.001 0.000 0.274 400 L C 2.007 178.887 176.870 0.016 0.000 1.201 400 L CA 0.295 55.148 54.840 0.020 0.000 0.869 400 L CB 0.877 42.943 42.059 0.011 0.000 1.123 400 L HN 0.413 nan 8.230 nan 0.000 0.484 401 M N 2.885 122.500 119.600 0.025 0.000 2.276 401 M HA -0.030 4.450 4.480 0.001 0.000 0.262 401 M C 0.741 177.058 176.300 0.027 0.000 1.098 401 M CA 1.211 56.525 55.300 0.024 0.000 1.167 401 M CB 0.226 32.845 32.600 0.031 0.000 1.337 401 M HN 0.550 nan 8.290 nan 0.000 0.446 402 N N 0.915 119.635 118.700 0.033 0.000 3.228 402 N HA 0.170 4.910 4.740 0.001 0.000 0.289 402 N C 0.433 175.951 175.510 0.014 0.000 1.419 402 N CA -0.096 52.971 53.050 0.028 0.000 1.088 402 N CB 0.379 38.889 38.487 0.038 0.000 1.357 402 N HN 0.075 nan 8.380 nan 0.000 0.504 403 V N 2.254 122.175 119.914 0.011 0.000 2.282 403 V HA -0.159 3.962 4.120 0.001 0.000 0.249 403 V C -0.677 175.421 176.094 0.007 0.000 1.057 403 V CA 1.743 64.047 62.300 0.007 0.000 1.032 403 V CB -1.264 30.560 31.823 0.002 0.000 0.645 403 V HN 0.432 nan 8.190 nan 0.000 0.447 404 P HA -0.149 nan 4.420 nan 0.000 0.217 404 P C 1.732 179.033 177.300 0.001 0.000 1.150 404 P CA 1.272 64.374 63.100 0.003 0.000 0.832 404 P CB -0.046 31.656 31.700 0.003 0.000 0.787 405 R N -0.024 120.476 120.500 -0.001 0.000 2.075 405 R HA -0.074 4.266 4.340 0.001 0.000 0.232 405 R C 1.897 178.196 176.300 -0.002 0.000 1.126 405 R CA 1.567 57.662 56.100 -0.008 0.000 0.963 405 R CB -1.496 28.794 30.300 -0.018 0.000 0.858 405 R HN -0.018 nan 8.270 nan 0.000 0.435 406 V N 0.991 120.909 119.914 0.006 0.000 2.358 406 V HA -0.177 3.944 4.120 0.001 0.000 0.246 406 V C 2.051 178.164 176.094 0.031 0.000 1.047 406 V CA 2.086 64.401 62.300 0.024 0.000 1.035 406 V CB -0.482 31.359 31.823 0.030 0.000 0.658 406 V HN 0.407 nan 8.190 nan 0.000 0.452 407 E N 0.379 120.591 120.200 0.020 0.000 2.077 407 E HA -0.206 4.145 4.350 0.001 0.000 0.193 407 E C 2.356 178.966 176.600 0.017 0.000 0.989 407 E CA 1.319 57.731 56.400 0.019 0.000 0.800 407 E CB -0.313 29.394 29.700 0.012 0.000 0.746 407 E HN 0.601 nan 8.360 nan 0.000 0.452 408 A N 1.257 124.081 122.820 0.008 0.000 1.902 408 A HA -0.179 4.142 4.320 0.001 0.000 0.217 408 A C 2.159 179.739 177.584 -0.006 0.000 1.181 408 A CA 1.109 53.144 52.037 -0.004 0.000 0.623 408 A CB -0.564 18.427 19.000 -0.015 0.000 0.818 408 A HN 0.141 nan 8.150 nan 0.000 0.443 409 I N -0.834 119.742 120.570 0.010 0.000 2.202 409 I HA -0.282 3.888 4.170 0.001 0.000 0.242 409 I C 2.787 178.942 176.117 0.063 0.000 1.091 409 I CA 1.731 63.048 61.300 0.029 0.000 1.368 409 I CB -0.514 37.529 38.000 0.072 0.000 1.058 409 I HN 0.521 nan 8.210 nan 0.000 0.410 410 Q N 1.047 120.889 119.800 0.068 0.000 2.135 410 Q HA -0.311 4.029 4.340 0.001 0.000 0.204 410 Q C 1.718 177.763 176.000 0.076 0.000 0.981 410 Q CA 2.345 58.196 55.803 0.079 0.000 0.856 410 Q CB -0.072 28.701 28.738 0.058 0.000 0.902 410 Q HN 0.468 nan 8.270 nan 0.000 0.425 411 D N -1.192 119.237 120.400 0.049 0.000 2.144 411 D HA -0.111 4.530 4.640 0.001 0.000 0.200 411 D C 1.526 177.845 176.300 0.033 0.000 0.978 411 D CA 1.701 55.727 54.000 0.043 0.000 0.833 411 D CB 0.080 40.893 40.800 0.022 0.000 0.961 411 D HN 0.230 nan 8.370 nan 0.000 0.470 412 T N -0.138 114.412 114.554 -0.006 0.000 2.777 412 T HA -0.069 4.281 4.350 0.001 0.000 0.266 412 T C 2.038 176.766 174.700 0.048 0.000 1.040 412 T CA 0.781 62.834 62.100 -0.079 0.000 1.141 412 T CB -0.207 68.484 68.868 -0.295 0.000 0.868 412 T HN 0.182 nan 8.240 nan 0.000 0.444 413 I N 0.715 121.392 120.570 0.178 0.000 2.226 413 I HA -0.145 4.025 4.170 0.001 0.000 0.245 413 I C 2.218 178.479 176.117 0.241 0.000 1.100 413 I CA 1.220 62.719 61.300 0.332 0.000 1.374 413 I CB -0.342 37.829 38.000 0.285 0.000 1.057 413 I HN 0.196 nan 8.210 nan 0.000 0.413 414 L N -0.001 121.336 121.223 0.190 0.000 2.093 414 L HA -0.174 4.167 4.340 0.001 0.000 0.208 414 L C 2.704 179.655 176.870 0.134 0.000 1.085 414 L CA 1.314 56.301 54.840 0.245 0.000 0.755 414 L CB -0.505 41.712 42.059 0.263 0.000 0.904 414 L HN 0.146 nan 8.230 nan 0.000 0.435 415 R N -0.261 120.259 120.500 0.033 0.000 2.115 415 R HA -0.092 4.249 4.340 0.001 0.000 0.230 415 R C 2.397 178.673 176.300 -0.041 0.000 1.111 415 R CA 1.135 57.157 56.100 -0.130 0.000 0.976 415 R CB -0.383 29.892 30.300 -0.042 0.000 0.870 415 R HN 0.346 nan 8.270 nan 0.000 0.445 416 A N 1.258 124.177 122.820 0.166 0.000 1.898 416 A HA -0.131 4.190 4.320 0.001 0.000 0.216 416 A C 2.069 179.798 177.584 0.242 0.000 1.181 416 A CA 0.905 53.118 52.037 0.294 0.000 0.620 416 A CB -0.384 18.853 19.000 0.396 0.000 0.819 416 A HN 0.250 nan 8.150 nan 0.000 0.442 417 L N 0.085 121.428 121.223 0.200 0.000 2.083 417 L HA -0.128 4.212 4.340 0.001 0.000 0.209 417 L C 2.135 179.106 176.870 0.169 0.000 1.083 417 L CA 2.652 57.632 54.840 0.233 0.000 0.752 417 L CB -0.603 41.651 42.059 0.325 0.000 0.899 417 L HN 0.575 nan 8.230 nan 0.000 0.433 418 E N -0.927 119.197 120.200 -0.126 0.000 2.051 418 E HA -0.244 4.107 4.350 0.001 0.000 0.192 418 E C 2.095 178.515 176.600 -0.301 0.000 0.991 418 E CA 1.770 57.841 56.400 -0.548 0.000 0.799 418 E CB -0.320 28.760 29.700 -1.034 0.000 0.748 418 E HN 0.619 nan 8.360 nan 0.000 0.449 419 F N -0.840 119.091 119.950 -0.032 0.000 2.163 419 F HA -0.125 4.402 4.527 0.001 0.000 0.297 419 F C 2.507 178.334 175.800 0.045 0.000 1.094 419 F CA 1.135 59.136 58.000 0.002 0.000 1.290 419 F CB -0.262 38.752 39.000 0.024 0.000 1.017 419 F HN 0.193 nan 8.300 nan 0.000 0.483 420 H N 0.581 119.771 119.070 0.200 0.000 2.352 420 H HA -0.154 4.403 4.556 0.001 0.000 0.299 420 H C 2.060 177.458 175.328 0.116 0.000 1.097 420 H CA 1.821 57.951 56.048 0.136 0.000 1.311 420 H CB -0.268 29.562 29.762 0.115 0.000 1.377 420 H HN 0.167 nan 8.280 nan 0.000 0.504 421 L N -0.173 121.152 121.223 0.170 0.000 2.141 421 L HA -0.168 4.172 4.340 0.001 0.000 0.209 421 L C 2.345 179.260 176.870 0.075 0.000 1.094 421 L CA 0.854 55.768 54.840 0.124 0.000 0.763 421 L CB -0.292 41.844 42.059 0.128 0.000 0.908 421 L HN 0.381 nan 8.230 nan 0.000 0.437 422 Q N -0.411 119.421 119.800 0.053 0.000 2.172 422 Q HA -0.062 4.278 4.340 0.001 0.000 0.200 422 Q C 2.331 178.340 176.000 0.014 0.000 0.964 422 Q CA 1.539 57.367 55.803 0.041 0.000 0.855 422 Q CB -0.164 28.613 28.738 0.065 0.000 0.918 422 Q HN 0.506 nan 8.270 nan 0.000 0.444 423 A N 0.805 123.614 122.820 -0.017 0.000 1.874 423 A HA -0.119 4.201 4.320 0.001 0.000 0.214 423 A C 1.951 179.459 177.584 -0.127 0.000 1.189 423 A CA 1.507 53.501 52.037 -0.072 0.000 0.615 423 A CB -0.437 18.507 19.000 -0.092 0.000 0.830 423 A HN 0.320 nan 8.150 nan 0.000 0.443 424 N N -0.927 117.652 118.700 -0.202 0.000 2.446 424 N HA -0.039 4.702 4.740 0.001 0.000 0.179 424 N C 0.026 175.399 175.510 -0.228 0.000 1.054 424 N CA 0.684 53.601 53.050 -0.222 0.000 0.905 424 N CB -0.036 38.271 38.487 -0.300 0.000 0.973 424 N HN 0.570 nan 8.380 nan 0.000 0.448 425 H N -1.091 117.925 119.070 -0.090 0.000 2.597 425 H HA 0.178 4.734 4.556 0.001 0.000 0.225 425 H C -1.846 173.455 175.328 -0.046 0.000 1.422 425 H CA -0.965 55.048 56.048 -0.057 0.000 1.335 425 H CB 1.380 31.118 29.762 -0.040 0.000 1.783 425 H HN 0.248 nan 8.280 nan 0.000 0.513 426 P HA -0.135 nan 4.420 nan 0.000 0.221 426 P C 0.445 177.746 177.300 0.002 0.000 1.145 426 P CA 1.186 64.289 63.100 0.005 0.000 0.795 426 P CB 0.531 32.219 31.700 -0.020 0.000 0.775 427 D N -0.682 119.723 120.400 0.010 0.000 2.395 427 D HA 0.191 4.832 4.640 0.001 0.000 0.213 427 D C 0.598 176.903 176.300 0.009 0.000 1.110 427 D CA -0.048 53.952 54.000 -0.001 0.000 0.835 427 D CB 0.280 41.076 40.800 -0.007 0.000 0.965 427 D HN 0.112 nan 8.370 nan 0.000 0.505 428 A N 1.624 124.465 122.820 0.036 0.000 2.343 428 A HA 0.131 4.452 4.320 0.001 0.000 0.305 428 A C 1.496 179.069 177.584 -0.018 0.000 1.308 428 A CA -0.429 51.626 52.037 0.029 0.000 0.949 428 A CB 0.663 19.694 19.000 0.052 0.000 1.148 428 A HN -0.129 nan 8.150 nan 0.000 0.545 429 Q N 1.276 121.048 119.800 -0.047 0.000 1.880 429 Q HA -0.237 4.103 4.340 0.001 0.000 0.243 429 Q C -0.194 175.636 176.000 -0.283 0.000 1.047 429 Q CA 2.316 58.004 55.803 -0.191 0.000 0.893 429 Q CB -0.366 28.317 28.738 -0.091 0.000 0.999 429 Q HN 0.911 nan 8.270 nan 0.000 0.419 430 Y N -0.153 120.164 120.300 0.027 0.000 2.685 430 Y HA 0.130 4.680 4.550 0.001 0.000 0.339 430 Y C 1.031 176.959 175.900 0.046 0.000 0.961 430 Y CA -0.427 57.700 58.100 0.046 0.000 1.330 430 Y CB 0.116 38.600 38.460 0.040 0.000 1.269 430 Y HN 0.108 nan 8.280 nan 0.000 0.566 431 L N 0.144 121.445 121.223 0.130 0.000 2.013 431 L HA -0.240 4.100 4.340 0.001 0.000 0.212 431 L C 2.151 179.093 176.870 0.120 0.000 1.073 431 L CA 1.907 56.785 54.840 0.063 0.000 0.753 431 L CB -0.802 41.231 42.059 -0.043 0.000 0.890 431 L HN 0.421 nan 8.230 nan 0.000 0.432 432 F N 1.621 121.590 119.950 0.033 0.000 2.046 432 F HA -0.125 4.402 4.527 0.001 0.000 0.297 432 F C -0.466 175.385 175.800 0.085 0.000 1.123 432 F CA 2.095 60.127 58.000 0.054 0.000 1.199 432 F CB -1.738 37.280 39.000 0.030 0.000 0.972 432 F HN 0.185 nan 8.300 nan 0.000 0.474 433 P HA -0.186 nan 4.420 nan 0.000 0.220 433 P C 1.143 178.427 177.300 -0.026 0.000 1.148 433 P CA 1.784 64.880 63.100 -0.006 0.000 0.803 433 P CB -0.206 31.570 31.700 0.125 0.000 0.782 434 K N -0.251 120.168 120.400 0.032 0.000 2.097 434 K HA -0.043 4.277 4.320 0.001 0.000 0.206 434 K C 2.240 178.873 176.600 0.054 0.000 1.049 434 K CA 1.033 57.341 56.287 0.036 0.000 0.933 434 K CB -0.482 32.041 32.500 0.040 0.000 0.717 434 K HN 0.182 nan 8.250 nan 0.000 0.442 435 L N 0.793 122.038 121.223 0.037 0.000 2.217 435 L HA -0.116 4.225 4.340 0.001 0.000 0.211 435 L C 2.135 179.107 176.870 0.171 0.000 1.107 435 L CA 0.600 55.551 54.840 0.185 0.000 0.783 435 L CB -0.237 41.944 42.059 0.203 0.000 0.919 435 L HN 0.195 nan 8.230 nan 0.000 0.442 436 L N -0.619 120.554 121.223 -0.084 0.000 2.109 436 L HA -0.194 4.147 4.340 0.001 0.000 0.207 436 L C 2.616 179.484 176.870 -0.003 0.000 1.086 436 L CA 0.841 55.608 54.840 -0.123 0.000 0.760 436 L CB -0.303 41.615 42.059 -0.236 0.000 0.910 436 L HN 0.275 nan 8.230 nan 0.000 0.437 437 Q N 0.324 120.144 119.800 0.032 0.000 2.167 437 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 437 Q C 2.052 178.136 176.000 0.140 0.000 0.970 437 Q CA 1.457 57.300 55.803 0.066 0.000 0.855 437 Q CB 0.090 28.861 28.738 0.056 0.000 0.911 437 Q HN 0.096 nan 8.270 nan 0.000 0.438 438 K N -0.334 120.206 120.400 0.233 0.000 2.217 438 K HA 0.004 4.325 4.320 0.001 0.000 0.202 438 K C 1.928 178.731 176.600 0.340 0.000 1.051 438 K CA 1.012 57.527 56.287 0.379 0.000 0.952 438 K CB -0.169 32.671 32.500 0.566 0.000 0.736 438 K HN 0.389 nan 8.250 nan 0.000 0.453 439 M N -0.064 119.670 119.600 0.223 0.000 2.175 439 M HA -0.091 4.390 4.480 0.001 0.000 0.264 439 M C 2.206 178.521 176.300 0.025 0.000 1.063 439 M CA 1.465 56.787 55.300 0.037 0.000 1.119 439 M CB -0.242 32.293 32.600 -0.109 0.000 1.377 439 M HN 0.083 nan 8.290 nan 0.000 0.415 440 A N 0.162 123.009 122.820 0.046 0.000 1.929 440 A HA -0.146 4.175 4.320 0.001 0.000 0.216 440 A C 1.621 179.233 177.584 0.047 0.000 1.176 440 A CA 1.735 53.792 52.037 0.032 0.000 0.628 440 A CB -0.576 18.443 19.000 0.031 0.000 0.816 440 A HN 0.340 nan 8.150 nan 0.000 0.444 441 D N 0.033 120.488 120.400 0.092 0.000 2.178 441 D HA -0.090 4.551 4.640 0.001 0.000 0.201 441 D C 1.842 178.142 176.300 -0.001 0.000 0.980 441 D CA 0.826 54.888 54.000 0.103 0.000 0.842 441 D CB -0.240 40.705 40.800 0.242 0.000 0.948 441 D HN 0.440 nan 8.370 nan 0.000 0.472 442 L N 0.114 121.309 121.223 -0.047 0.000 2.072 442 L HA -0.050 4.291 4.340 0.001 0.000 0.205 442 L C 2.522 179.360 176.870 -0.053 0.000 1.079 442 L CA 0.744 55.481 54.840 -0.173 0.000 0.752 442 L CB -0.201 41.769 42.059 -0.149 0.000 0.906 442 L HN -0.054 nan 8.230 nan 0.000 0.436 443 R N -0.143 120.350 120.500 -0.013 0.000 2.127 443 R HA -0.246 4.095 4.340 0.001 0.000 0.238 443 R C 2.256 178.574 176.300 0.031 0.000 1.134 443 R CA 1.593 57.704 56.100 0.018 0.000 0.975 443 R CB -0.005 30.302 30.300 0.012 0.000 0.865 443 R HN 0.232 nan 8.270 nan 0.000 0.447 444 Q N 0.317 120.126 119.800 0.016 0.000 2.163 444 Q HA -0.063 4.277 4.340 0.001 0.000 0.198 444 Q C 1.848 177.858 176.000 0.016 0.000 0.954 444 Q CA 1.016 56.831 55.803 0.021 0.000 0.851 444 Q CB -0.189 28.560 28.738 0.020 0.000 0.928 444 Q HN 0.368 nan 8.270 nan 0.000 0.459 445 L N -0.548 120.663 121.223 -0.020 0.000 2.093 445 L HA -0.061 4.280 4.340 0.001 0.000 0.208 445 L C 1.922 178.823 176.870 0.051 0.000 1.085 445 L CA 1.372 56.177 54.840 -0.059 0.000 0.755 445 L CB -0.522 41.397 42.059 -0.234 0.000 0.904 445 L HN 0.112 nan 8.230 nan 0.000 0.435 446 V N -0.730 119.271 119.914 0.146 0.000 2.427 446 V HA -0.266 3.855 4.120 0.001 0.000 0.248 446 V C 2.446 178.671 176.094 0.219 0.000 1.051 446 V CA 2.137 64.607 62.300 0.283 0.000 1.048 446 V CB -0.912 31.045 31.823 0.223 0.000 0.666 446 V HN 0.543 nan 8.190 nan 0.000 0.456 447 T N -0.264 114.368 114.554 0.129 0.000 2.708 447 T HA -0.195 4.155 4.350 0.001 0.000 0.266 447 T C 1.791 176.530 174.700 0.064 0.000 1.037 447 T CA 1.685 63.840 62.100 0.092 0.000 1.146 447 T CB -0.225 68.680 68.868 0.061 0.000 0.865 447 T HN 0.596 nan 8.240 nan 0.000 0.435 448 E N -0.116 120.117 120.200 0.054 0.000 2.153 448 E HA -0.169 4.182 4.350 0.001 0.000 0.194 448 E C 2.075 178.693 176.600 0.030 0.000 0.988 448 E CA 1.007 57.422 56.400 0.024 0.000 0.811 448 E CB -0.140 29.567 29.700 0.011 0.000 0.746 448 E HN 0.566 nan 8.360 nan 0.000 0.466 449 H N 0.568 119.627 119.070 -0.019 0.000 2.326 449 H HA 0.040 4.596 4.556 0.001 0.000 0.301 449 H C 1.914 177.216 175.328 -0.044 0.000 1.081 449 H CA 1.721 57.759 56.048 -0.017 0.000 1.334 449 H CB -0.165 29.634 29.762 0.063 0.000 1.385 449 H HN 0.128 nan 8.280 nan 0.000 0.504 450 A N 0.368 123.150 122.820 -0.064 0.000 1.978 450 A HA -0.223 4.098 4.320 0.001 0.000 0.220 450 A C 2.272 179.720 177.584 -0.226 0.000 1.170 450 A CA 1.801 53.739 52.037 -0.166 0.000 0.636 450 A CB -0.515 18.548 19.000 0.104 0.000 0.810 450 A HN 0.666 nan 8.150 nan 0.000 0.448 451 Q N -0.987 118.733 119.800 -0.134 0.000 2.046 451 Q HA -0.071 4.270 4.340 0.001 0.000 0.200 451 Q C 2.191 178.083 176.000 -0.179 0.000 0.975 451 Q CA 1.647 57.376 55.803 -0.122 0.000 0.836 451 Q CB -0.257 28.440 28.738 -0.069 0.000 0.896 451 Q HN 0.725 nan 8.270 nan 0.000 0.428 452 M N -0.463 119.012 119.600 -0.208 0.000 2.229 452 M HA -0.124 4.357 4.480 0.001 0.000 0.264 452 M C 1.942 178.057 176.300 -0.307 0.000 1.063 452 M CA 0.908 56.070 55.300 -0.230 0.000 1.114 452 M CB -0.115 32.373 32.600 -0.187 0.000 1.387 452 M HN 0.248 nan 8.290 nan 0.000 0.420 453 M N -0.127 119.212 119.600 -0.435 0.000 2.229 453 M HA -0.158 4.322 4.480 0.001 0.000 0.264 453 M C 2.071 178.167 176.300 -0.341 0.000 1.063 453 M CA 1.600 56.618 55.300 -0.471 0.000 1.114 453 M CB -1.120 30.928 32.600 -0.921 0.000 1.387 453 M HN 0.219 nan 8.290 nan 0.000 0.420 454 Q N 0.230 119.855 119.800 -0.291 0.000 2.172 454 Q HA -0.046 4.295 4.340 0.001 0.000 0.200 454 Q C 1.993 177.897 176.000 -0.161 0.000 0.964 454 Q CA 1.377 57.068 55.803 -0.186 0.000 0.855 454 Q CB 0.021 28.677 28.738 -0.136 0.000 0.918 454 Q HN 0.208 nan 8.270 nan 0.000 0.444 455 R N -0.302 120.084 120.500 -0.189 0.000 2.115 455 R HA 0.061 4.402 4.340 0.001 0.000 0.226 455 R C 2.176 178.335 176.300 -0.234 0.000 1.100 455 R CA 0.763 56.750 56.100 -0.188 0.000 0.980 455 R CB -0.506 29.677 30.300 -0.195 0.000 0.875 455 R HN 0.388 nan 8.270 nan 0.000 0.445 456 I N 0.717 121.116 120.570 -0.286 0.000 2.252 456 I HA -0.242 3.928 4.170 0.001 0.000 0.245 456 I C 2.507 178.511 176.117 -0.187 0.000 1.102 456 I CA 1.168 62.255 61.300 -0.354 0.000 1.385 456 I CB -0.213 37.527 38.000 -0.434 0.000 1.064 456 I HN 0.086 nan 8.210 nan 0.000 0.414 457 K N 1.158 121.488 120.400 -0.116 0.000 2.211 457 K HA -0.238 4.082 4.320 0.001 0.000 0.203 457 K C 2.110 178.679 176.600 -0.052 0.000 1.050 457 K CA 1.403 57.661 56.287 -0.048 0.000 0.945 457 K CB 0.129 32.610 32.500 -0.032 0.000 0.732 457 K HN -0.029 nan 8.250 nan 0.000 0.451 458 K N 0.033 120.384 120.400 -0.081 0.000 2.044 458 K HA -0.039 4.282 4.320 0.001 0.000 0.204 458 K C 1.902 178.459 176.600 -0.072 0.000 1.045 458 K CA 2.003 58.250 56.287 -0.068 0.000 0.951 458 K CB -0.287 32.169 32.500 -0.074 0.000 0.738 458 K HN 0.265 nan 8.250 nan 0.000 0.443 459 T N -1.858 112.632 114.554 -0.107 0.000 3.051 459 T HA 0.131 4.481 4.350 0.001 0.000 0.255 459 T C 0.369 175.007 174.700 -0.102 0.000 1.085 459 T CA 0.163 62.199 62.100 -0.107 0.000 1.109 459 T CB 0.041 68.827 68.868 -0.137 0.000 0.921 459 T HN -0.035 nan 8.240 nan 0.000 0.488 460 E N 2.730 122.860 120.200 -0.117 0.000 2.698 460 E HA 0.181 4.532 4.350 0.001 0.000 0.242 460 E C 1.389 177.994 176.600 0.008 0.000 1.243 460 E CA -0.003 56.361 56.400 -0.060 0.000 1.483 460 E CB 0.363 29.994 29.700 -0.115 0.000 1.495 460 E HN 0.709 nan 8.360 nan 0.000 0.440 461 T N -1.539 113.017 114.554 0.004 0.000 2.849 461 T HA -0.167 4.183 4.350 0.001 0.000 0.270 461 T C 1.172 175.902 174.700 0.049 0.000 1.066 461 T CA 0.978 63.091 62.100 0.023 0.000 1.130 461 T CB 0.168 69.042 68.868 0.010 0.000 0.864 461 T HN -0.011 nan 8.240 nan 0.000 0.481 462 E N 1.912 122.147 120.200 0.057 0.000 2.371 462 E HA 0.067 4.418 4.350 0.001 0.000 0.194 462 E C 1.293 177.962 176.600 0.115 0.000 1.012 462 E CA 0.669 57.112 56.400 0.072 0.000 0.860 462 E CB -0.360 29.374 29.700 0.056 0.000 0.811 462 E HN 0.853 nan 8.360 nan 0.000 0.502 463 T N -0.896 113.746 114.554 0.147 0.000 2.856 463 T HA 0.435 4.786 4.350 0.001 0.000 0.292 463 T C 0.556 175.435 174.700 0.298 0.000 0.980 463 T CA -0.666 61.578 62.100 0.241 0.000 1.091 463 T CB 1.619 70.628 68.868 0.235 0.000 0.936 463 T HN -0.255 nan 8.240 nan 0.000 0.503 464 S N 1.849 117.792 115.700 0.405 0.000 2.608 464 S HA 0.560 5.031 4.470 0.001 0.000 0.261 464 S C -0.405 174.403 174.600 0.347 0.000 1.314 464 S CA -0.813 57.554 58.200 0.277 0.000 0.992 464 S CB 0.467 63.730 63.200 0.105 0.000 0.935 464 S HN 0.793 nan 8.310 nan 0.000 0.564 465 L N 1.846 123.196 121.223 0.212 0.000 2.482 465 L HA 0.316 4.657 4.340 0.001 0.000 0.269 465 L C -0.546 176.412 176.870 0.146 0.000 0.967 465 L CA -0.310 54.663 54.840 0.221 0.000 0.851 465 L CB 1.398 43.578 42.059 0.202 0.000 1.242 465 L HN 0.768 nan 8.230 nan 0.000 0.404 466 H N 6.139 125.249 119.070 0.067 0.000 3.001 466 H HA 0.075 4.632 4.556 0.000 0.000 0.334 466 H C -1.819 173.536 175.328 0.044 0.000 1.034 466 H CA -0.356 55.708 56.048 0.026 0.000 1.420 466 H CB 1.409 31.173 29.762 0.004 0.000 1.405 466 H HN 0.511 nan 8.280 nan 0.000 0.593 467 P HA -0.212 nan 4.420 nan 0.000 0.217 467 P C 1.683 179.005 177.300 0.036 0.000 1.151 467 P CA 0.865 63.878 63.100 -0.144 0.000 0.849 467 P CB 0.201 31.745 31.700 -0.260 0.000 0.787 468 L N -1.519 119.841 121.223 0.229 0.000 2.027 468 L HA -0.109 4.231 4.340 0.001 0.000 0.206 468 L C 2.029 178.976 176.870 0.127 0.000 1.074 468 L CA 1.822 56.778 54.840 0.194 0.000 0.745 468 L CB -1.331 40.866 42.059 0.230 0.000 0.898 468 L HN -0.151 nan 8.230 nan 0.000 0.433 469 L N -0.684 120.661 121.223 0.205 0.000 2.141 469 L HA -0.179 4.161 4.340 0.001 0.000 0.209 469 L C 2.592 179.608 176.870 0.243 0.000 1.094 469 L CA 1.568 56.534 54.840 0.210 0.000 0.763 469 L CB -0.906 41.365 42.059 0.353 0.000 0.908 469 L HN 0.445 nan 8.230 nan 0.000 0.437 470 Q N -0.506 119.412 119.800 0.197 0.000 2.084 470 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 470 Q C 1.917 177.975 176.000 0.097 0.000 0.978 470 Q CA 1.326 57.225 55.803 0.160 0.000 0.844 470 Q CB 0.152 28.946 28.738 0.094 0.000 0.898 470 Q HN 0.423 nan 8.270 nan 0.000 0.426 471 E N 0.208 120.435 120.200 0.044 0.000 2.208 471 E HA -0.098 4.253 4.350 0.001 0.000 0.193 471 E C 1.942 178.502 176.600 -0.067 0.000 0.988 471 E CA 0.676 57.074 56.400 -0.004 0.000 0.828 471 E CB 0.023 29.718 29.700 -0.009 0.000 0.763 471 E HN 0.504 nan 8.360 nan 0.000 0.478 472 I N -0.234 120.261 120.570 -0.126 0.000 2.333 472 I HA -0.225 3.946 4.170 0.001 0.000 0.246 472 I C 1.670 177.595 176.117 -0.320 0.000 1.106 472 I CA 0.857 61.984 61.300 -0.289 0.000 1.411 472 I CB -0.183 37.589 38.000 -0.381 0.000 1.082 472 I HN 0.034 nan 8.210 nan 0.000 0.420 473 Y N 0.949 121.240 120.300 -0.015 0.000 2.546 473 Y HA 0.030 4.581 4.550 0.001 0.000 0.287 473 Y C 1.223 177.116 175.900 -0.012 0.000 1.158 473 Y CA -0.168 57.919 58.100 -0.022 0.000 1.307 473 Y CB -0.527 37.923 38.460 -0.017 0.000 1.036 473 Y HN -0.014 nan 8.280 nan 0.000 0.532 474 K N 2.978 123.435 120.400 0.094 0.000 2.402 474 K HA -0.000 4.320 4.320 0.001 0.000 0.279 474 K C -0.187 176.452 176.600 0.065 0.000 1.082 474 K CA 0.366 56.693 56.287 0.066 0.000 1.080 474 K CB -0.610 31.909 32.500 0.032 0.000 0.899 474 K HN 0.404 nan 8.250 nan 0.000 0.469 475 D N 0.000 120.449 120.400 0.081 0.000 6.856 475 D HA 0.000 4.641 4.640 0.001 0.000 0.175 475 D CA 0.000 54.055 54.000 0.092 0.000 0.868 475 D CB 0.000 40.845 40.800 0.076 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683