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 2qcc_1_B DATA FIRST_RESID 222 DATA SEQUENCE AMELSFGARA ELPRIHPVAS KLLRLMQKKE TNLCLSADVS LARELLQLAD DATA SEQUENCE ALGPSICMLK THVDILNDFT LDVMKELITL AKCHEFLIFE DRKFADIGNT DATA SEQUENCE VKKQYEGGIF KIASWADLVN AHVVPGSGVV KGLQEVGLPL HRGCLLIAEM DATA SEQUENCE SSTGSLATGD YTRAAVRMAE EHSEFVVGFI SGSRVSMKPE FLHLTPGVQL DATA SEQUENCE EAXXXXXXXX YNSPQEVIGK RGSDIIIVGR GIISAADRLE AAEMYRKAAW DATA SEQUENCE EAYLSRLGV 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 222 A HA 0.000 nan 4.320 nan 0.000 0.244 222 A C 0.000 177.587 177.584 0.005 0.000 1.274 222 A CA 0.000 52.044 52.037 0.011 0.000 0.836 222 A CB 0.000 19.012 19.000 0.020 0.000 0.831 223 M N 0.657 120.259 119.600 0.004 0.000 2.277 223 M HA 0.597 4.527 4.480 -0.916 0.000 0.350 223 M C -0.051 176.247 176.300 -0.003 0.000 1.180 223 M CA -0.155 55.142 55.300 -0.005 0.000 1.103 223 M CB 0.970 33.566 32.600 -0.007 0.000 1.577 223 M HN 0.677 nan 8.290 nan 0.000 0.459 224 E N 4.263 124.452 120.200 -0.019 0.000 1.941 224 E HA 0.300 4.101 4.350 -0.916 0.000 0.275 224 E C -1.433 175.146 176.600 -0.035 0.000 1.113 224 E CA 0.183 56.569 56.400 -0.024 0.000 0.878 224 E CB -0.470 29.199 29.700 -0.051 0.000 1.070 224 E HN 0.731 nan 8.360 nan 0.000 0.399 225 L N 2.838 124.060 121.223 -0.002 0.000 2.436 225 L HA 0.235 4.026 4.340 -0.916 0.000 0.265 225 L C 0.806 177.678 176.870 0.004 0.000 1.168 225 L CA -0.511 54.333 54.840 0.006 0.000 0.815 225 L CB 0.903 42.984 42.059 0.036 0.000 1.109 225 L HN 0.589 nan 8.230 nan 0.000 0.462 226 S N 0.606 116.314 115.700 0.014 0.000 2.593 226 S HA 0.184 4.104 4.470 -0.916 0.000 0.269 226 S C 1.037 175.722 174.600 0.141 0.000 1.334 226 S CA -0.451 57.778 58.200 0.049 0.000 1.015 226 S CB 0.408 63.656 63.200 0.081 0.000 0.912 226 S HN 0.461 nan 8.310 nan 0.000 0.541 227 F N 1.229 121.304 119.950 0.208 0.000 2.065 227 F HA -0.047 3.931 4.527 -0.915 0.000 0.298 227 F C 2.854 178.715 175.800 0.102 0.000 1.112 227 F CA 1.040 59.092 58.000 0.087 0.000 1.212 227 F CB -1.001 38.006 39.000 0.011 0.000 0.975 227 F HN 0.818 nan 8.300 nan 0.000 0.476 228 G N -0.421 108.575 108.800 0.327 0.000 2.469 228 G HA2 -0.242 3.168 3.960 -0.916 0.000 0.220 228 G HA3 -0.242 3.168 3.960 -0.916 0.000 0.220 228 G C 1.728 176.714 174.900 0.143 0.000 1.136 228 G CA 0.904 46.128 45.100 0.208 0.000 0.759 228 G HN 0.470 nan 8.290 nan 0.000 0.562 229 A N 0.515 123.413 122.820 0.131 0.000 1.898 229 A HA 0.154 3.924 4.320 -0.916 0.000 0.214 229 A C 2.395 180.031 177.584 0.086 0.000 1.183 229 A CA 1.271 53.362 52.037 0.089 0.000 0.622 229 A CB -0.313 18.729 19.000 0.069 0.000 0.824 229 A HN 0.312 nan 8.150 nan 0.000 0.444 230 R N -0.255 120.314 120.500 0.115 0.000 2.127 230 R HA -0.125 3.666 4.340 -0.916 0.000 0.238 230 R C 2.173 178.523 176.300 0.082 0.000 1.134 230 R CA 1.167 57.330 56.100 0.105 0.000 0.975 230 R CB -0.423 29.972 30.300 0.158 0.000 0.865 230 R HN 0.497 nan 8.270 nan 0.000 0.447 231 A N 0.761 123.638 122.820 0.095 0.000 2.172 231 A HA -0.129 3.642 4.320 -0.916 0.000 0.216 231 A C 1.242 178.854 177.584 0.045 0.000 1.154 231 A CA 1.094 53.171 52.037 0.067 0.000 0.701 231 A CB -0.078 18.968 19.000 0.076 0.000 0.789 231 A HN 0.336 nan 8.150 nan 0.000 0.465 232 E N -0.689 119.538 120.200 0.045 0.000 2.498 232 E HA 0.241 4.041 4.350 -0.916 0.000 0.203 232 E C -0.513 176.098 176.600 0.018 0.000 1.013 232 E CA -0.447 55.971 56.400 0.030 0.000 0.927 232 E CB 0.208 29.928 29.700 0.034 0.000 1.012 232 E HN 0.519 nan 8.360 nan 0.000 0.482 233 L N 2.140 123.373 121.223 0.017 0.000 2.525 233 L HA -0.013 3.778 4.340 -0.916 0.000 0.278 233 L C -1.350 175.514 176.870 -0.010 0.000 1.218 233 L CA -1.014 53.828 54.840 0.002 0.000 0.878 233 L CB 0.227 42.283 42.059 -0.005 0.000 1.127 233 L HN -0.127 nan 8.230 nan 0.000 0.492 234 P HA -0.184 nan 4.420 nan 0.000 0.216 234 P C 0.691 177.974 177.300 -0.028 0.000 1.154 234 P CA 1.635 64.724 63.100 -0.017 0.000 0.865 234 P CB 0.132 31.823 31.700 -0.015 0.000 0.789 235 R N -1.588 118.888 120.500 -0.040 0.000 2.426 235 R HA 0.207 3.998 4.340 -0.916 0.000 0.263 235 R C 0.280 176.539 176.300 -0.068 0.000 0.961 235 R CA -0.607 55.460 56.100 -0.056 0.000 1.086 235 R CB -0.366 29.890 30.300 -0.073 0.000 1.186 235 R HN 0.191 nan 8.270 nan 0.000 0.537 236 I N 1.525 122.067 120.570 -0.047 0.000 2.588 236 I HA -0.069 3.551 4.170 -0.916 0.000 0.283 236 I C 0.590 176.708 176.117 0.001 0.000 1.119 236 I CA -0.326 60.956 61.300 -0.029 0.000 1.419 236 I CB 0.179 38.174 38.000 -0.008 0.000 1.394 236 I HN 0.137 nan 8.210 nan 0.000 0.562 237 H N 9.064 128.100 119.070 -0.057 0.000 2.732 237 H HA 0.143 4.152 4.556 -0.912 0.000 0.351 237 H C -1.920 173.401 175.328 -0.012 0.000 1.090 237 H CA -1.357 54.676 56.048 -0.026 0.000 1.431 237 H CB 1.283 31.027 29.762 -0.030 0.000 1.447 237 H HN 0.452 nan 8.280 nan 0.000 0.582 238 P HA -0.184 nan 4.420 nan 0.000 0.216 238 P C 1.598 178.973 177.300 0.125 0.000 1.150 238 P CA 0.920 64.009 63.100 -0.018 0.000 0.843 238 P CB 0.340 31.984 31.700 -0.094 0.000 0.787 239 V N -0.185 119.930 119.914 0.336 0.000 2.379 239 V HA -0.180 3.391 4.120 -0.916 0.000 0.245 239 V C 2.454 178.600 176.094 0.087 0.000 1.044 239 V CA 2.022 64.436 62.300 0.190 0.000 1.036 239 V CB -1.696 30.222 31.823 0.158 0.000 0.664 239 V HN 0.093 nan 8.190 nan 0.000 0.453 240 A N 1.014 123.890 122.820 0.094 0.000 1.933 240 A HA -0.206 3.565 4.320 -0.916 0.000 0.218 240 A C 2.534 180.133 177.584 0.025 0.000 1.175 240 A CA 2.279 54.326 52.037 0.017 0.000 0.628 240 A CB -0.720 18.286 19.000 0.010 0.000 0.814 240 A HN 0.669 nan 8.150 nan 0.000 0.444 241 S N 0.124 115.852 115.700 0.047 0.000 2.368 241 S HA -0.208 3.713 4.470 -0.916 0.000 0.225 241 S C 1.949 176.567 174.600 0.030 0.000 1.030 241 S CA 1.475 59.697 58.200 0.036 0.000 0.999 241 S CB -0.413 62.805 63.200 0.029 0.000 0.844 241 S HN 0.636 nan 8.310 nan 0.000 0.459 242 K N 0.706 121.124 120.400 0.031 0.000 2.057 242 K HA -0.090 3.681 4.320 -0.916 0.000 0.207 242 K C 2.206 178.815 176.600 0.014 0.000 1.049 242 K CA 1.376 57.677 56.287 0.024 0.000 0.931 242 K CB -0.358 32.159 32.500 0.028 0.000 0.714 242 K HN 0.342 nan 8.250 nan 0.000 0.440 243 L N 1.619 122.843 121.223 0.003 0.000 2.017 243 L HA -0.144 3.647 4.340 -0.916 0.000 0.208 243 L C 2.001 178.838 176.870 -0.055 0.000 1.073 243 L CA 1.577 56.402 54.840 -0.025 0.000 0.745 243 L CB -0.457 41.571 42.059 -0.052 0.000 0.894 243 L HN 0.223 nan 8.230 nan 0.000 0.432 244 L N -1.040 120.157 121.223 -0.043 0.000 2.093 244 L HA -0.164 3.627 4.340 -0.916 0.000 0.208 244 L C 2.774 179.672 176.870 0.046 0.000 1.085 244 L CA 1.071 55.889 54.840 -0.036 0.000 0.755 244 L CB -0.492 41.592 42.059 0.042 0.000 0.904 244 L HN 0.222 nan 8.230 nan 0.000 0.435 245 R N 0.183 120.714 120.500 0.052 0.000 2.080 245 R HA -0.198 3.593 4.340 -0.916 0.000 0.236 245 R C 2.256 178.593 176.300 0.061 0.000 1.137 245 R CA 1.922 58.064 56.100 0.069 0.000 0.943 245 R CB -0.558 29.770 30.300 0.048 0.000 0.846 245 R HN 0.308 nan 8.270 nan 0.000 0.431 246 L N -1.716 119.526 121.223 0.031 0.000 2.217 246 L HA 0.017 3.808 4.340 -0.916 0.000 0.211 246 L C 2.075 178.951 176.870 0.009 0.000 1.107 246 L CA 1.489 56.343 54.840 0.023 0.000 0.783 246 L CB -0.624 41.449 42.059 0.023 0.000 0.919 246 L HN 0.032 nan 8.230 nan 0.000 0.442 247 M N -0.335 119.259 119.600 -0.009 0.000 2.080 247 M HA -0.219 3.712 4.480 -0.916 0.000 0.260 247 M C 2.486 178.854 176.300 0.113 0.000 1.068 247 M CA 2.164 57.450 55.300 -0.023 0.000 1.109 247 M CB -0.372 32.090 32.600 -0.230 0.000 1.342 247 M HN 0.426 nan 8.290 nan 0.000 0.405 248 Q N 0.711 120.655 119.800 0.241 0.000 2.046 248 Q HA -0.159 3.631 4.340 -0.916 0.000 0.200 248 Q C 1.916 178.012 176.000 0.160 0.000 0.975 248 Q CA 1.731 57.759 55.803 0.376 0.000 0.836 248 Q CB -0.138 28.812 28.738 0.353 0.000 0.896 248 Q HN 0.328 nan 8.270 nan 0.000 0.428 249 K N -0.079 120.372 120.400 0.084 0.000 2.063 249 K HA -0.185 3.585 4.320 -0.916 0.000 0.208 249 K C 1.360 177.940 176.600 -0.034 0.000 1.048 249 K CA 1.664 57.972 56.287 0.035 0.000 0.928 249 K CB 0.042 32.560 32.500 0.030 0.000 0.713 249 K HN 0.099 nan 8.250 nan 0.000 0.442 250 K N 0.129 120.475 120.400 -0.090 0.000 2.367 250 K HA 0.050 3.820 4.320 -0.916 0.000 0.194 250 K C -0.492 175.891 176.600 -0.361 0.000 1.027 250 K CA 0.227 56.423 56.287 -0.153 0.000 1.075 250 K CB 0.582 33.028 32.500 -0.091 0.000 0.845 250 K HN 0.173 nan 8.250 nan 0.000 0.529 251 E N 0.959 120.767 120.200 -0.654 0.000 2.389 251 E HA -0.195 3.606 4.350 -0.916 0.000 0.243 251 E C -0.593 175.248 176.600 -1.266 0.000 1.154 251 E CA 0.567 55.946 56.400 -1.702 0.000 0.723 251 E CB -1.717 27.201 29.700 -1.304 0.000 1.261 251 E HN 0.157 nan 8.360 nan 0.000 0.390 252 T N 0.851 115.047 114.554 -0.597 0.000 2.881 252 T HA 0.410 4.211 4.350 -0.916 0.000 0.290 252 T C -0.408 174.346 174.700 0.090 0.000 1.000 252 T CA -0.635 61.392 62.100 -0.122 0.000 0.978 252 T CB 0.806 69.621 68.868 -0.088 0.000 0.997 252 T HN 0.268 nan 8.240 nan 0.000 0.443 253 N N 4.645 123.490 118.700 0.242 0.000 2.497 253 N HA 0.206 4.396 4.740 -0.916 0.000 0.284 253 N C -0.769 174.806 175.510 0.108 0.000 1.459 253 N CA -0.514 52.612 53.050 0.126 0.000 0.899 253 N CB 0.175 38.773 38.487 0.186 0.000 1.316 253 N HN 0.411 nan 8.380 nan 0.000 0.500 254 L N 0.347 121.621 121.223 0.084 0.000 2.296 254 L HA 0.554 4.345 4.340 -0.916 0.000 0.286 254 L C -0.830 176.050 176.870 0.016 0.000 1.023 254 L CA -0.875 54.005 54.840 0.066 0.000 0.812 254 L CB 1.406 43.511 42.059 0.076 0.000 1.223 254 L HN 0.278 nan 8.230 nan 0.000 0.421 255 C N 6.712 126.020 119.300 0.013 0.000 2.255 255 C HA 0.550 4.461 4.460 -0.916 0.000 0.326 255 C C -0.010 174.954 174.990 -0.044 0.000 1.258 255 C CA -0.997 58.021 59.018 0.000 0.000 1.676 255 C CB -0.307 27.467 27.740 0.057 0.000 2.314 255 C HN 0.878 nan 8.230 nan 0.000 0.509 256 L N 6.020 127.187 121.223 -0.095 0.000 2.360 256 L HA 0.330 4.121 4.340 -0.916 0.000 0.276 256 L C 0.581 177.382 176.870 -0.115 0.000 1.121 256 L CA 0.961 55.726 54.840 -0.125 0.000 0.845 256 L CB 1.193 43.149 42.059 -0.171 0.000 1.143 256 L HN 0.771 nan 8.230 nan 0.000 0.452 257 S N 4.588 120.225 115.700 -0.106 0.000 2.409 257 S HA 0.588 4.509 4.470 -0.916 0.000 0.308 257 S C 0.282 174.825 174.600 -0.094 0.000 1.080 257 S CA -0.450 57.685 58.200 -0.108 0.000 1.081 257 S CB 0.046 63.202 63.200 -0.075 0.000 1.009 257 S HN 0.850 nan 8.310 nan 0.000 0.502 258 A N 4.740 127.495 122.820 -0.108 0.000 3.056 258 A HA 0.282 4.053 4.320 -0.916 0.000 0.274 258 A C -0.168 177.391 177.584 -0.043 0.000 1.661 258 A CA -0.531 51.457 52.037 -0.081 0.000 1.363 258 A CB -0.236 18.708 19.000 -0.092 0.000 1.139 258 A HN 0.741 nan 8.150 nan 0.000 0.598 259 D N 2.050 122.440 120.400 -0.016 0.000 2.563 259 D HA 0.319 4.409 4.640 -0.916 0.000 0.222 259 D C 0.063 176.366 176.300 0.006 0.000 1.145 259 D CA 0.397 54.412 54.000 0.026 0.000 1.001 259 D CB 0.707 41.532 40.800 0.042 0.000 1.049 259 D HN 0.376 nan 8.370 nan 0.000 0.515 260 V N -1.679 118.236 119.914 0.001 0.000 2.962 260 V HA 0.563 4.134 4.120 -0.916 0.000 0.313 260 V C 0.660 176.756 176.094 0.003 0.000 1.099 260 V CA -0.796 61.502 62.300 -0.004 0.000 0.971 260 V CB 2.206 34.022 31.823 -0.012 0.000 1.028 260 V HN 0.038 nan 8.190 nan 0.000 0.430 261 S N 2.400 118.103 115.700 0.005 0.000 2.539 261 S HA 0.485 4.406 4.470 -0.916 0.000 0.221 261 S C 0.110 174.722 174.600 0.020 0.000 0.987 261 S CA -0.116 58.092 58.200 0.013 0.000 0.929 261 S CB -0.293 62.914 63.200 0.011 0.000 0.832 261 S HN 0.572 nan 8.310 nan 0.000 0.492 262 L N 0.757 121.986 121.223 0.011 0.000 2.365 262 L HA 0.529 4.320 4.340 -0.916 0.000 0.273 262 L C 1.149 178.020 176.870 0.001 0.000 1.000 262 L CA -0.666 54.180 54.840 0.010 0.000 0.819 262 L CB 1.597 43.659 42.059 0.005 0.000 1.284 262 L HN 0.124 nan 8.230 nan 0.000 0.418 263 A N 2.409 125.228 122.820 -0.001 0.000 1.908 263 A HA -0.213 3.558 4.320 -0.916 0.000 0.218 263 A C 2.178 179.749 177.584 -0.022 0.000 1.181 263 A CA 1.646 53.671 52.037 -0.020 0.000 0.627 263 A CB -0.317 18.660 19.000 -0.039 0.000 0.818 263 A HN 0.810 nan 8.150 nan 0.000 0.445 264 R N 0.452 120.942 120.500 -0.016 0.000 2.081 264 R HA -0.118 3.673 4.340 -0.916 0.000 0.235 264 R C 1.861 178.155 176.300 -0.010 0.000 1.131 264 R CA 2.135 58.228 56.100 -0.013 0.000 0.960 264 R CB -0.718 29.576 30.300 -0.009 0.000 0.856 264 R HN 0.734 nan 8.270 nan 0.000 0.436 265 E N -0.243 119.951 120.200 -0.010 0.000 2.077 265 E HA -0.186 3.614 4.350 -0.916 0.000 0.193 265 E C 1.855 178.445 176.600 -0.017 0.000 0.989 265 E CA 1.223 57.615 56.400 -0.012 0.000 0.800 265 E CB -0.295 29.398 29.700 -0.011 0.000 0.746 265 E HN 0.157 nan 8.360 nan 0.000 0.452 266 L N 1.130 122.341 121.223 -0.019 0.000 1.989 266 L HA -0.182 3.608 4.340 -0.916 0.000 0.211 266 L C 2.055 178.916 176.870 -0.014 0.000 1.071 266 L CA 1.687 56.512 54.840 -0.025 0.000 0.749 266 L CB -0.415 41.627 42.059 -0.029 0.000 0.890 266 L HN 0.111 nan 8.230 nan 0.000 0.431 267 L N -1.165 120.054 121.223 -0.006 0.000 2.093 267 L HA -0.205 3.586 4.340 -0.916 0.000 0.208 267 L C 2.645 179.529 176.870 0.024 0.000 1.085 267 L CA 1.228 56.078 54.840 0.017 0.000 0.755 267 L CB -0.621 41.442 42.059 0.007 0.000 0.904 267 L HN 0.395 nan 8.230 nan 0.000 0.435 268 Q N -0.023 119.782 119.800 0.007 0.000 2.084 268 Q HA -0.198 3.593 4.340 -0.916 0.000 0.202 268 Q C 2.389 178.385 176.000 -0.007 0.000 0.978 268 Q CA 1.425 57.231 55.803 0.006 0.000 0.844 268 Q CB -0.125 28.611 28.738 -0.002 0.000 0.898 268 Q HN 0.505 nan 8.270 nan 0.000 0.426 269 L N -0.205 121.004 121.223 -0.024 0.000 2.056 269 L HA -0.144 3.646 4.340 -0.916 0.000 0.207 269 L C 2.499 179.322 176.870 -0.078 0.000 1.078 269 L CA 0.850 55.659 54.840 -0.052 0.000 0.749 269 L CB -0.561 41.461 42.059 -0.062 0.000 0.901 269 L HN 0.211 nan 8.230 nan 0.000 0.433 270 A N -0.240 122.547 122.820 -0.054 0.000 1.940 270 A HA -0.295 3.476 4.320 -0.916 0.000 0.219 270 A C 1.989 179.608 177.584 0.058 0.000 1.176 270 A CA 2.260 54.267 52.037 -0.048 0.000 0.631 270 A CB -0.568 18.495 19.000 0.105 0.000 0.814 270 A HN 0.426 nan 8.150 nan 0.000 0.446 271 D N -0.471 119.983 120.400 0.090 0.000 2.103 271 D HA 0.041 4.131 4.640 -0.916 0.000 0.199 271 D C 2.131 178.383 176.300 -0.079 0.000 0.978 271 D CA 1.555 55.637 54.000 0.137 0.000 0.829 271 D CB -0.269 40.624 40.800 0.155 0.000 0.981 271 D HN 0.300 nan 8.370 nan 0.000 0.464 272 A N -0.245 122.536 122.820 -0.065 0.000 1.898 272 A HA -0.045 3.725 4.320 -0.916 0.000 0.216 272 A C 1.974 179.472 177.584 -0.143 0.000 1.181 272 A CA 0.953 52.937 52.037 -0.088 0.000 0.620 272 A CB -0.394 18.577 19.000 -0.048 0.000 0.819 272 A HN 0.302 nan 8.150 nan 0.000 0.442 273 L N -0.596 120.532 121.223 -0.158 0.000 2.554 273 L HA 0.211 4.002 4.340 -0.916 0.000 0.225 273 L C 2.462 179.199 176.870 -0.222 0.000 1.104 273 L CA 0.887 55.627 54.840 -0.166 0.000 0.866 273 L CB -0.857 41.112 42.059 -0.151 0.000 1.047 273 L HN 0.355 nan 8.230 nan 0.000 0.468 274 G N 1.163 109.792 108.800 -0.285 0.000 2.513 274 G HA2 -0.244 3.167 3.960 -0.916 0.000 0.219 274 G HA3 -0.244 3.167 3.960 -0.916 0.000 0.219 274 G C -0.583 174.292 174.900 -0.041 0.000 1.160 274 G CA 0.830 45.833 45.100 -0.161 0.000 0.767 274 G HN 0.302 nan 8.290 nan 0.000 0.571 275 P HA -0.017 nan 4.420 nan 0.000 0.219 275 P C 1.818 179.098 177.300 -0.033 0.000 1.146 275 P CA 1.458 64.532 63.100 -0.043 0.000 0.808 275 P CB 0.016 31.672 31.700 -0.072 0.000 0.779 276 S N -0.861 114.800 115.700 -0.065 0.000 2.548 276 S HA 0.142 4.063 4.470 -0.916 0.000 0.215 276 S C 1.055 175.628 174.600 -0.046 0.000 0.976 276 S CA -0.154 58.014 58.200 -0.053 0.000 0.908 276 S CB -0.535 62.636 63.200 -0.048 0.000 0.781 276 S HN 0.207 nan 8.310 nan 0.000 0.519 277 I N -1.421 119.118 120.570 -0.052 0.000 2.740 277 I HA 0.475 4.096 4.170 -0.916 0.000 0.303 277 I C 0.945 177.076 176.117 0.024 0.000 1.044 277 I CA -1.225 60.042 61.300 -0.054 0.000 1.064 277 I CB 1.720 39.615 38.000 -0.173 0.000 1.249 277 I HN 0.120 nan 8.210 nan 0.000 0.433 278 C N 3.064 122.380 119.300 0.026 0.000 2.780 278 C HA 0.526 4.437 4.460 -0.916 0.000 0.267 278 C C 0.441 175.511 174.990 0.133 0.000 1.266 278 C CA -0.303 58.756 59.018 0.069 0.000 1.709 278 C CB -0.674 27.060 27.740 -0.009 0.000 1.975 278 C HN 0.857 nan 8.230 nan 0.000 0.582 279 M N 0.728 120.379 119.600 0.085 0.000 2.365 279 M HA 0.541 4.472 4.480 -0.916 0.000 0.288 279 M C -2.318 173.970 176.300 -0.020 0.000 1.152 279 M CA -0.542 54.833 55.300 0.124 0.000 0.948 279 M CB 1.963 34.629 32.600 0.110 0.000 1.729 279 M HN 0.201 nan 8.290 nan 0.000 0.487 280 L N 4.339 125.572 121.223 0.018 0.000 2.305 280 L HA 0.580 4.370 4.340 -0.916 0.000 0.284 280 L C -1.024 175.855 176.870 0.014 0.000 1.013 280 L CA -0.126 54.651 54.840 -0.106 0.000 0.819 280 L CB 1.311 43.222 42.059 -0.247 0.000 1.227 280 L HN 0.685 nan 8.230 nan 0.000 0.417 281 K N 3.462 123.812 120.400 -0.084 0.000 2.240 281 K HA 0.501 4.271 4.320 -0.916 0.000 0.271 281 K C -0.703 175.716 176.600 -0.302 0.000 1.018 281 K CA -0.395 55.746 56.287 -0.243 0.000 0.874 281 K CB 0.869 33.171 32.500 -0.330 0.000 1.098 281 K HN 0.753 nan 8.250 nan 0.000 0.458 282 T N 0.529 114.885 114.554 -0.330 0.000 2.925 282 T HA 0.349 4.149 4.350 -0.916 0.000 0.285 282 T C -0.418 174.003 174.700 -0.464 0.000 1.021 282 T CA -0.849 61.103 62.100 -0.247 0.000 1.042 282 T CB 1.156 70.011 68.868 -0.021 0.000 1.037 282 T HN 0.518 nan 8.240 nan 0.000 0.481 283 H N 2.352 121.340 119.070 -0.137 0.000 2.736 283 H HA 0.313 4.316 4.556 -0.922 0.000 0.271 283 H C 0.977 176.193 175.328 -0.187 0.000 1.184 283 H CA -0.545 55.403 56.048 -0.166 0.000 1.378 283 H CB 1.515 31.184 29.762 -0.154 0.000 1.428 283 H HN 0.560 nan 8.280 nan 0.000 0.500 284 V N 2.780 122.598 119.914 -0.160 0.000 2.594 284 V HA -0.217 3.353 4.120 -0.916 0.000 0.253 284 V C 1.471 177.218 176.094 -0.579 0.000 1.069 284 V CA 2.340 64.421 62.300 -0.365 0.000 1.082 284 V CB -0.020 31.535 31.823 -0.445 0.000 0.680 284 V HN 0.678 nan 8.190 nan 0.000 0.469 285 D N 0.242 120.333 120.400 -0.516 0.000 2.349 285 D HA -0.053 4.038 4.640 -0.916 0.000 0.224 285 D C 1.391 177.659 176.300 -0.053 0.000 1.029 285 D CA 0.903 54.727 54.000 -0.293 0.000 0.879 285 D CB -0.478 40.229 40.800 -0.155 0.000 0.906 285 D HN 0.711 nan 8.370 nan 0.000 0.528 286 I N -3.333 117.206 120.570 -0.052 0.000 4.082 286 I HA 0.271 3.892 4.170 -0.916 0.000 0.337 286 I C 0.167 176.299 176.117 0.025 0.000 1.352 286 I CA -0.556 60.739 61.300 -0.009 0.000 1.097 286 I CB 0.171 38.150 38.000 -0.035 0.000 1.048 286 I HN -0.227 nan 8.210 nan 0.000 0.393 287 L N 2.820 124.069 121.223 0.043 0.000 2.385 287 L HA 0.226 4.017 4.340 -0.916 0.000 0.281 287 L C 0.800 177.752 176.870 0.137 0.000 1.106 287 L CA -0.060 54.835 54.840 0.092 0.000 0.856 287 L CB 0.429 42.571 42.059 0.140 0.000 1.186 287 L HN 0.243 nan 8.230 nan 0.000 0.453 288 N N 1.840 120.595 118.700 0.093 0.000 2.381 288 N HA -0.111 4.080 4.740 -0.916 0.000 0.182 288 N C 0.419 175.993 175.510 0.106 0.000 1.025 288 N CA 0.811 53.915 53.050 0.089 0.000 0.888 288 N CB 0.050 38.569 38.487 0.054 0.000 0.965 288 N HN 0.626 nan 8.380 nan 0.000 0.438 289 D N -1.086 119.379 120.400 0.108 0.000 2.804 289 D HA 0.005 4.096 4.640 -0.916 0.000 0.308 289 D C -0.167 176.194 176.300 0.102 0.000 1.371 289 D CA -0.776 53.276 54.000 0.087 0.000 0.823 289 D CB -1.226 39.595 40.800 0.034 0.000 1.126 289 D HN 0.011 nan 8.370 nan 0.000 0.467 290 F N 2.734 122.720 119.950 0.059 0.000 2.629 290 F HA 0.313 4.293 4.527 -0.911 0.000 0.369 290 F C 0.324 176.160 175.800 0.061 0.000 1.125 290 F CA 0.591 58.636 58.000 0.074 0.000 1.330 290 F CB 0.691 39.819 39.000 0.214 0.000 1.071 290 F HN 0.116 nan 8.300 nan 0.000 0.595 291 T N 3.437 117.372 114.554 -1.031 0.000 2.843 291 T HA 0.366 4.166 4.350 -0.916 0.000 0.302 291 T C 0.512 174.472 174.700 -1.233 0.000 1.232 291 T CA -0.934 60.632 62.100 -0.891 0.000 1.009 291 T CB 1.097 69.761 68.868 -0.341 0.000 1.254 291 T HN 0.646 nan 8.240 nan 0.000 0.504 292 L N 0.515 121.368 121.223 -0.617 0.000 2.191 292 L HA -0.007 3.784 4.340 -0.916 0.000 0.212 292 L C 2.201 178.917 176.870 -0.258 0.000 1.103 292 L CA 1.231 55.886 54.840 -0.308 0.000 0.769 292 L CB -0.438 41.618 42.059 -0.004 0.000 0.908 292 L HN 0.722 nan 8.230 nan 0.000 0.438 293 D N -0.285 119.974 120.400 -0.234 0.000 2.178 293 D HA -0.135 3.955 4.640 -0.916 0.000 0.202 293 D C 2.333 178.520 176.300 -0.187 0.000 0.974 293 D CA 1.123 55.027 54.000 -0.160 0.000 0.841 293 D CB 0.043 40.770 40.800 -0.121 0.000 0.953 293 D HN 0.158 nan 8.370 nan 0.000 0.478 294 V N 1.557 121.305 119.914 -0.277 0.000 2.287 294 V HA -0.272 3.299 4.120 -0.916 0.000 0.248 294 V C 2.452 178.398 176.094 -0.247 0.000 1.053 294 V CA 1.307 63.457 62.300 -0.250 0.000 1.027 294 V CB -0.356 31.288 31.823 -0.298 0.000 0.646 294 V HN 0.199 nan 8.190 nan 0.000 0.447 295 M N -0.241 119.150 119.600 -0.348 0.000 2.229 295 M HA -0.109 3.821 4.480 -0.916 0.000 0.264 295 M C 2.089 178.296 176.300 -0.155 0.000 1.063 295 M CA 1.439 56.518 55.300 -0.368 0.000 1.114 295 M CB -1.365 30.823 32.600 -0.686 0.000 1.387 295 M HN 0.361 nan 8.290 nan 0.000 0.420 296 K N 0.578 120.914 120.400 -0.107 0.000 2.032 296 K HA -0.242 3.529 4.320 -0.916 0.000 0.209 296 K C 1.990 178.565 176.600 -0.042 0.000 1.048 296 K CA 1.811 58.074 56.287 -0.042 0.000 0.927 296 K CB -0.008 32.470 32.500 -0.038 0.000 0.712 296 K HN 0.089 nan 8.250 nan 0.000 0.441 297 E N 1.029 121.192 120.200 -0.062 0.000 2.110 297 E HA -0.171 3.630 4.350 -0.916 0.000 0.193 297 E C 1.897 178.486 176.600 -0.019 0.000 0.988 297 E CA 0.875 57.250 56.400 -0.042 0.000 0.804 297 E CB -0.329 29.342 29.700 -0.048 0.000 0.745 297 E HN 0.304 nan 8.360 nan 0.000 0.458 298 L N 0.258 121.465 121.223 -0.027 0.000 2.046 298 L HA -0.053 3.738 4.340 -0.916 0.000 0.208 298 L C 2.181 179.075 176.870 0.039 0.000 1.077 298 L CA 1.513 56.373 54.840 0.034 0.000 0.747 298 L CB -0.446 41.615 42.059 0.003 0.000 0.896 298 L HN 0.224 nan 8.230 nan 0.000 0.432 299 I N -1.024 119.555 120.570 0.014 0.000 2.264 299 I HA -0.330 3.290 4.170 -0.916 0.000 0.248 299 I C 2.156 178.236 176.117 -0.062 0.000 1.111 299 I CA 1.701 63.001 61.300 -0.000 0.000 1.382 299 I CB -0.606 37.418 38.000 0.041 0.000 1.060 299 I HN 0.291 nan 8.210 nan 0.000 0.418 300 T N 1.139 115.663 114.554 -0.049 0.000 2.746 300 T HA -0.106 3.695 4.350 -0.916 0.000 0.267 300 T C 1.916 176.548 174.700 -0.115 0.000 1.039 300 T CA 1.194 63.251 62.100 -0.073 0.000 1.142 300 T CB -0.243 68.595 68.868 -0.050 0.000 0.866 300 T HN 0.247 nan 8.240 nan 0.000 0.444 301 L N 0.775 121.959 121.223 -0.065 0.000 2.027 301 L HA -0.051 3.740 4.340 -0.916 0.000 0.206 301 L C 3.099 179.824 176.870 -0.242 0.000 1.074 301 L CA 1.188 56.018 54.840 -0.016 0.000 0.745 301 L CB -0.754 41.448 42.059 0.239 0.000 0.898 301 L HN 0.226 nan 8.230 nan 0.000 0.433 302 A N 0.190 122.684 122.820 -0.543 0.000 1.908 302 A HA -0.228 3.543 4.320 -0.916 0.000 0.218 302 A C 2.361 179.542 177.584 -0.671 0.000 1.181 302 A CA 1.765 53.030 52.037 -1.287 0.000 0.627 302 A CB -0.364 18.216 19.000 -0.699 0.000 0.818 302 A HN 0.323 nan 8.150 nan 0.000 0.445 303 K N -0.923 119.268 120.400 -0.348 0.000 2.057 303 K HA -0.135 3.636 4.320 -0.916 0.000 0.206 303 K C 2.255 178.732 176.600 -0.206 0.000 1.050 303 K CA 1.244 57.401 56.287 -0.217 0.000 0.935 303 K CB -0.681 31.735 32.500 -0.140 0.000 0.715 303 K HN 0.625 nan 8.250 nan 0.000 0.439 304 C N 1.418 120.564 119.300 -0.256 0.000 2.442 304 C HA -0.120 3.791 4.460 -0.916 0.000 0.279 304 C C 2.543 177.373 174.990 -0.267 0.000 1.237 304 C CA 0.902 59.738 59.018 -0.304 0.000 1.722 304 C CB -0.974 26.482 27.740 -0.473 0.000 2.056 304 C HN 0.434 nan 8.230 nan 0.000 0.469 305 H N 0.318 119.354 119.070 -0.056 0.000 2.548 305 H HA 0.172 4.178 4.556 -0.916 0.000 0.268 305 H C 0.417 175.759 175.328 0.024 0.000 0.975 305 H CA 1.040 57.111 56.048 0.039 0.000 1.195 305 H CB -0.464 29.430 29.762 0.219 0.000 1.397 305 H HN 0.675 nan 8.280 nan 0.000 0.572 306 E N 0.039 120.220 120.200 -0.031 0.000 2.442 306 E HA -0.184 3.617 4.350 -0.916 0.000 0.177 306 E C -1.060 175.586 176.600 0.076 0.000 1.505 306 E CA 0.282 56.660 56.400 -0.036 0.000 0.662 306 E CB -1.885 27.825 29.700 0.016 0.000 1.117 306 E HN 0.370 nan 8.360 nan 0.000 0.375 307 F N -1.442 118.543 119.950 0.060 0.000 2.613 307 F HA 0.725 4.702 4.527 -0.917 0.000 0.314 307 F C -0.467 175.368 175.800 0.058 0.000 1.075 307 F CA -1.552 56.476 58.000 0.047 0.000 0.945 307 F CB 1.019 40.048 39.000 0.049 0.000 1.310 307 F HN -0.083 nan 8.300 nan 0.000 0.467 308 L N 2.271 123.676 121.223 0.304 0.000 2.416 308 L HA 0.532 4.323 4.340 -0.916 0.000 0.262 308 L C -0.438 176.658 176.870 0.377 0.000 1.093 308 L CA -0.965 54.014 54.840 0.231 0.000 0.801 308 L CB 1.667 43.812 42.059 0.144 0.000 1.191 308 L HN 0.617 nan 8.230 nan 0.000 0.459 309 I N 1.742 122.501 120.570 0.315 0.000 2.362 309 I HA 0.225 3.846 4.170 -0.916 0.000 0.289 309 I C -0.924 175.407 176.117 0.356 0.000 0.994 309 I CA -0.320 61.202 61.300 0.371 0.000 1.158 309 I CB 1.654 39.909 38.000 0.426 0.000 1.315 309 I HN 0.295 nan 8.210 nan 0.000 0.451 310 F N 7.132 127.161 119.950 0.131 0.000 2.382 310 F HA 0.469 4.439 4.527 -0.928 0.000 0.361 310 F C -0.101 175.722 175.800 0.038 0.000 1.109 310 F CA -1.417 56.610 58.000 0.046 0.000 1.031 310 F CB 1.017 40.012 39.000 -0.007 0.000 1.234 310 F HN 0.389 nan 8.300 nan 0.000 0.445 311 E N 4.005 124.271 120.200 0.111 0.000 2.180 311 E HA 0.117 3.918 4.350 -0.916 0.000 0.283 311 E C -0.893 175.512 176.600 -0.325 0.000 1.061 311 E CA 0.012 56.350 56.400 -0.102 0.000 0.861 311 E CB 0.457 30.147 29.700 -0.017 0.000 1.056 311 E HN 0.513 nan 8.360 nan 0.000 0.407 312 D N 3.967 123.943 120.400 -0.707 0.000 2.619 312 D HA 0.061 4.151 4.640 -0.916 0.000 0.224 312 D C 0.519 176.661 176.300 -0.264 0.000 1.133 312 D CA -0.123 53.489 54.000 -0.645 0.000 1.017 312 D CB 0.044 40.303 40.800 -0.902 0.000 1.077 312 D HN 0.358 nan 8.370 nan 0.000 0.503 313 R N 1.824 122.166 120.500 -0.264 0.000 2.280 313 R HA 0.126 3.917 4.340 -0.916 0.000 0.195 313 R C 0.273 176.338 176.300 -0.392 0.000 0.935 313 R CA 0.144 55.997 56.100 -0.413 0.000 1.033 313 R CB -0.248 29.559 30.300 -0.822 0.000 0.964 313 R HN 0.090 nan 8.270 nan 0.000 0.489 314 K N 1.154 121.421 120.400 -0.222 0.000 3.490 314 K HA -0.204 3.567 4.320 -0.916 0.000 0.273 314 K C -1.017 175.542 176.600 -0.067 0.000 0.916 314 K CA 0.430 56.635 56.287 -0.137 0.000 0.718 314 K CB -1.749 30.701 32.500 -0.083 0.000 1.477 314 K HN 0.100 nan 8.250 nan 0.000 0.452 315 F N 0.301 120.240 119.950 -0.019 0.000 2.602 315 F HA -0.011 3.958 4.527 -0.929 0.000 0.367 315 F C 1.510 177.334 175.800 0.040 0.000 1.126 315 F CA 1.081 59.080 58.000 -0.003 0.000 1.321 315 F CB 0.732 39.694 39.000 -0.064 0.000 1.094 315 F HN 0.382 nan 8.300 nan 0.000 0.594 316 A N 1.150 124.120 122.820 0.250 0.000 2.701 316 A HA 0.154 3.924 4.320 -0.916 0.000 0.241 316 A C 0.269 177.931 177.584 0.130 0.000 1.231 316 A CA -0.262 51.885 52.037 0.183 0.000 1.003 316 A CB -0.077 19.028 19.000 0.175 0.000 1.281 316 A HN 0.613 nan 8.150 nan 0.000 0.600 317 D N 0.104 120.588 120.400 0.139 0.000 2.506 317 D HA 0.615 4.706 4.640 -0.916 0.000 0.272 317 D C -0.062 176.272 176.300 0.057 0.000 1.214 317 D CA 0.186 54.241 54.000 0.091 0.000 1.067 317 D CB 1.330 42.188 40.800 0.097 0.000 1.117 317 D HN 0.460 nan 8.370 nan 0.000 0.578 318 I N -4.193 116.396 120.570 0.033 0.000 3.174 318 I HA 0.707 4.328 4.170 -0.916 0.000 0.313 318 I C 0.618 176.736 176.117 0.000 0.000 1.155 318 I CA -0.644 60.660 61.300 0.006 0.000 0.977 318 I CB 1.674 39.676 38.000 0.003 0.000 1.248 318 I HN 0.588 nan 8.210 nan 0.000 0.453 319 G N 2.619 111.410 108.800 -0.015 0.000 2.569 319 G HA2 -0.354 3.057 3.960 -0.916 0.000 0.259 319 G HA3 -0.354 3.057 3.960 -0.916 0.000 0.259 319 G C 0.291 175.184 174.900 -0.013 0.000 1.263 319 G CA 0.826 45.918 45.100 -0.014 0.000 0.928 319 G HN 1.105 nan 8.290 nan 0.000 0.572 320 N N -0.876 117.820 118.700 -0.006 0.000 2.309 320 N HA -0.084 4.106 4.740 -0.916 0.000 0.182 320 N C 2.372 177.888 175.510 0.010 0.000 1.018 320 N CA 1.675 54.723 53.050 -0.004 0.000 0.876 320 N CB -0.103 38.383 38.487 -0.002 0.000 0.972 320 N HN 0.576 nan 8.380 nan 0.000 0.434 321 T N -0.083 114.483 114.554 0.020 0.000 2.622 321 T HA -0.147 3.653 4.350 -0.916 0.000 0.266 321 T C 1.844 176.580 174.700 0.060 0.000 1.047 321 T CA 1.079 63.204 62.100 0.042 0.000 1.159 321 T CB -0.480 68.417 68.868 0.048 0.000 0.863 321 T HN 0.059 nan 8.240 nan 0.000 0.422 322 V N 1.263 121.204 119.914 0.044 0.000 2.490 322 V HA -0.162 3.409 4.120 -0.916 0.000 0.250 322 V C 2.310 178.392 176.094 -0.021 0.000 1.061 322 V CA 1.724 64.043 62.300 0.033 0.000 1.064 322 V CB -0.422 31.391 31.823 -0.017 0.000 0.670 322 V HN 0.476 nan 8.190 nan 0.000 0.461 323 K N -0.194 120.195 120.400 -0.018 0.000 2.026 323 K HA -0.202 3.569 4.320 -0.916 0.000 0.208 323 K C 2.191 178.807 176.600 0.026 0.000 1.048 323 K CA 1.803 58.084 56.287 -0.010 0.000 0.929 323 K CB -0.253 32.231 32.500 -0.027 0.000 0.713 323 K HN 0.421 nan 8.250 nan 0.000 0.439 324 K N 0.968 121.390 120.400 0.038 0.000 2.148 324 K HA -0.131 3.640 4.320 -0.916 0.000 0.204 324 K C 2.149 178.817 176.600 0.113 0.000 1.050 324 K CA 1.108 57.426 56.287 0.053 0.000 0.942 324 K CB 0.024 32.549 32.500 0.042 0.000 0.724 324 K HN 0.213 nan 8.250 nan 0.000 0.446 325 Q N -0.679 119.223 119.800 0.170 0.000 2.224 325 Q HA -0.172 3.618 4.340 -0.916 0.000 0.203 325 Q C 1.506 177.777 176.000 0.451 0.000 0.970 325 Q CA 1.171 57.161 55.803 0.310 0.000 0.865 325 Q CB 0.001 28.985 28.738 0.409 0.000 0.922 325 Q HN 0.346 nan 8.270 nan 0.000 0.445 326 Y N 0.498 120.856 120.300 0.097 0.000 2.396 326 Y HA 0.062 4.070 4.550 -0.903 0.000 0.292 326 Y C 1.850 177.753 175.900 0.006 0.000 1.128 326 Y CA 0.927 59.025 58.100 -0.003 0.000 1.194 326 Y CB 0.275 38.482 38.460 -0.422 0.000 1.124 326 Y HN -0.030 nan 8.280 nan 0.000 0.543 327 E N -0.389 119.780 120.200 -0.052 0.000 2.190 327 E HA 0.169 3.970 4.350 -0.916 0.000 0.191 327 E C 1.142 177.730 176.600 -0.019 0.000 0.978 327 E CA 0.589 56.904 56.400 -0.141 0.000 0.839 327 E CB -0.010 29.609 29.700 -0.135 0.000 0.787 327 E HN 0.470 nan 8.360 nan 0.000 0.473 328 G N -0.778 108.049 108.800 0.045 0.000 3.211 328 G HA2 0.501 3.912 3.960 -0.916 0.000 0.167 328 G HA3 0.501 3.912 3.960 -0.916 0.000 0.167 328 G C 0.317 175.264 174.900 0.080 0.000 1.212 328 G CA -0.159 44.974 45.100 0.055 0.000 0.928 328 G HN 0.434 nan 8.290 nan 0.000 0.607 329 G N -0.871 107.955 108.800 0.043 0.000 2.598 329 G HA2 -0.223 3.187 3.960 -0.916 0.000 0.269 329 G HA3 -0.223 3.187 3.960 -0.916 0.000 0.269 329 G C 0.915 175.802 174.900 -0.022 0.000 1.289 329 G CA 0.235 45.332 45.100 -0.005 0.000 0.926 329 G HN 0.756 nan 8.290 nan 0.000 0.567 330 I N -0.185 120.286 120.570 -0.165 0.000 2.617 330 I HA 0.052 3.673 4.170 -0.916 0.000 0.256 330 I C 2.599 178.722 176.117 0.009 0.000 1.167 330 I CA 1.401 62.613 61.300 -0.147 0.000 1.469 330 I CB -0.830 36.967 38.000 -0.338 0.000 1.098 330 I HN 0.366 nan 8.210 nan 0.000 0.436 331 F N 1.563 121.542 119.950 0.050 0.000 2.416 331 F HA 0.036 4.013 4.527 -0.917 0.000 0.296 331 F C 1.115 177.161 175.800 0.409 0.000 1.099 331 F CA -0.191 57.840 58.000 0.051 0.000 1.427 331 F CB -0.707 38.246 39.000 -0.077 0.000 1.079 331 F HN -0.022 nan 8.300 nan 0.000 0.536 332 K N 0.557 121.199 120.400 0.404 0.000 3.540 332 K HA -0.247 3.524 4.320 -0.916 0.000 0.274 332 K C 0.935 177.623 176.600 0.147 0.000 0.890 332 K CA 0.126 56.572 56.287 0.265 0.000 0.701 332 K CB -1.831 30.822 32.500 0.255 0.000 1.523 332 K HN 0.352 nan 8.250 nan 0.000 0.450 333 I N 0.228 120.827 120.570 0.049 0.000 2.194 333 I HA -0.358 3.263 4.170 -0.916 0.000 0.246 333 I C 2.546 178.223 176.117 -0.734 0.000 1.093 333 I CA 1.779 62.796 61.300 -0.470 0.000 1.355 333 I CB -0.277 37.702 38.000 -0.035 0.000 1.046 333 I HN 0.632 nan 8.210 nan 0.000 0.413 334 A N 0.560 123.092 122.820 -0.480 0.000 2.070 334 A HA -0.209 3.562 4.320 -0.916 0.000 0.220 334 A C 2.421 179.812 177.584 -0.322 0.000 1.159 334 A CA 1.942 53.626 52.037 -0.587 0.000 0.656 334 A CB -0.734 17.693 19.000 -0.954 0.000 0.800 334 A HN 0.565 nan 8.150 nan 0.000 0.453 335 S N -1.073 114.506 115.700 -0.202 0.000 2.481 335 S HA -0.097 3.824 4.470 -0.916 0.000 0.231 335 S C 1.514 176.199 174.600 0.143 0.000 0.996 335 S CA 0.927 59.136 58.200 0.016 0.000 0.942 335 S CB -0.573 62.722 63.200 0.159 0.000 0.768 335 S HN 0.995 nan 8.310 nan 0.000 0.520 336 W N -0.076 121.284 121.300 0.099 0.000 2.701 336 W HA 0.623 4.734 4.660 -0.915 0.000 0.254 336 W C 0.106 176.701 176.519 0.126 0.000 1.017 336 W CA -0.244 57.166 57.345 0.109 0.000 1.326 336 W CB -0.070 29.464 29.460 0.124 0.000 0.881 336 W HN 0.295 nan 8.180 nan 0.000 0.647 337 A N 2.976 125.680 122.820 -0.193 0.000 2.302 337 A HA 0.225 3.996 4.320 -0.916 0.000 0.295 337 A C 0.997 178.621 177.584 0.066 0.000 1.235 337 A CA 0.017 52.009 52.037 -0.075 0.000 0.876 337 A CB 0.316 19.074 19.000 -0.404 0.000 1.133 337 A HN 0.143 nan 8.150 nan 0.000 0.533 338 D N 1.718 122.205 120.400 0.145 0.000 2.144 338 D HA -0.029 4.061 4.640 -0.916 0.000 0.200 338 D C 0.322 176.670 176.300 0.079 0.000 0.978 338 D CA 1.467 55.536 54.000 0.117 0.000 0.833 338 D CB 0.149 41.019 40.800 0.116 0.000 0.961 338 D HN 0.509 nan 8.370 nan 0.000 0.470 339 L N 0.223 121.503 121.223 0.095 0.000 2.388 339 L HA 0.415 4.206 4.340 -0.916 0.000 0.264 339 L C -0.361 176.605 176.870 0.161 0.000 0.998 339 L CA -0.950 53.896 54.840 0.010 0.000 0.817 339 L CB 2.788 44.762 42.059 -0.143 0.000 1.338 339 L HN -0.226 nan 8.230 nan 0.000 0.414 340 V N -1.330 118.616 119.914 0.054 0.000 3.141 340 V HA 0.738 4.309 4.120 -0.916 0.000 0.312 340 V C -1.219 174.915 176.094 0.066 0.000 1.157 340 V CA -0.722 61.695 62.300 0.195 0.000 1.041 340 V CB 2.051 33.992 31.823 0.197 0.000 1.071 340 V HN 0.893 nan 8.190 nan 0.000 0.441 341 N N 0.681 119.515 118.700 0.224 0.000 2.453 341 N HA 0.903 5.094 4.740 -0.916 0.000 0.290 341 N C -0.743 174.813 175.510 0.077 0.000 1.250 341 N CA -0.257 52.835 53.050 0.071 0.000 0.815 341 N CB 2.167 40.738 38.487 0.140 0.000 1.381 341 N HN 1.548 nan 8.380 nan 0.000 0.510 342 A N -0.321 122.486 122.820 -0.023 0.000 2.549 342 A HA 0.458 4.229 4.320 -0.916 0.000 0.297 342 A C -1.375 176.177 177.584 -0.053 0.000 1.061 342 A CA -0.719 51.325 52.037 0.012 0.000 0.690 342 A CB 0.908 19.927 19.000 0.032 0.000 1.287 342 A HN 0.737 nan 8.150 nan 0.000 0.402 343 H N 1.354 120.477 119.070 0.089 0.000 2.582 343 H HA 0.272 4.885 4.556 0.094 0.000 0.345 343 H C 1.403 176.770 175.328 0.065 0.000 1.104 343 H CA 0.938 57.049 56.048 0.105 0.000 1.390 343 H CB 1.808 31.640 29.762 0.117 0.000 1.461 343 H HN 0.674 nan 8.280 nan 0.000 0.551 344 V N 1.334 121.365 119.914 0.195 0.000 3.650 344 V HA -0.009 3.561 4.120 -0.916 0.000 0.271 344 V C 1.995 178.055 176.094 -0.056 0.000 1.281 344 V CA 0.401 62.699 62.300 -0.003 0.000 1.120 344 V CB -0.360 31.384 31.823 -0.133 0.000 0.856 344 V HN 0.451 nan 8.190 nan 0.000 0.443 345 V N 2.260 122.215 119.914 0.068 0.000 2.453 345 V HA -0.095 3.476 4.120 -0.916 0.000 0.252 345 V C 0.518 176.629 176.094 0.029 0.000 1.068 345 V CA 2.879 65.224 62.300 0.074 0.000 1.070 345 V CB -1.042 30.916 31.823 0.224 0.000 0.664 345 V HN 0.629 nan 8.190 nan 0.000 0.461 346 P HA 0.248 nan 4.420 nan 0.000 0.237 346 P C 0.604 177.903 177.300 -0.001 0.000 1.178 346 P CA 1.265 64.378 63.100 0.022 0.000 0.766 346 P CB -0.345 31.376 31.700 0.035 0.000 0.876 347 G N -0.397 108.389 108.800 -0.023 0.000 2.631 347 G HA2 -0.150 3.261 3.960 -0.916 0.000 0.504 347 G HA3 -0.150 3.261 3.960 -0.916 0.000 0.504 347 G C 0.812 175.689 174.900 -0.038 0.000 1.306 347 G CA -0.069 45.012 45.100 -0.031 0.000 0.897 347 G HN 0.160 nan 8.290 nan 0.000 0.520 348 S N -0.542 115.139 115.700 -0.032 0.000 2.507 348 S HA 0.160 4.081 4.470 -0.916 0.000 0.235 348 S C 2.518 177.061 174.600 -0.096 0.000 0.988 348 S CA 1.560 59.716 58.200 -0.074 0.000 0.944 348 S CB -0.277 62.936 63.200 0.021 0.000 0.762 348 S HN 2.242 nan 8.310 nan 0.000 0.526 349 G N 1.761 110.534 108.800 -0.045 0.000 2.507 349 G HA2 -0.187 3.224 3.960 -0.916 0.000 0.221 349 G HA3 -0.187 3.224 3.960 -0.916 0.000 0.221 349 G C 1.332 176.196 174.900 -0.060 0.000 1.119 349 G CA 1.208 46.284 45.100 -0.041 0.000 0.751 349 G HN 0.531 nan 8.290 nan 0.000 0.574 350 V N 0.355 120.235 119.914 -0.057 0.000 2.307 350 V HA -0.154 3.417 4.120 -0.916 0.000 0.245 350 V C 2.962 178.995 176.094 -0.101 0.000 1.045 350 V CA 1.490 63.759 62.300 -0.051 0.000 1.024 350 V CB -0.540 31.280 31.823 -0.004 0.000 0.651 350 V HN 0.255 nan 8.190 nan 0.000 0.449 351 V N -0.218 119.613 119.914 -0.139 0.000 2.358 351 V HA -0.233 3.338 4.120 -0.916 0.000 0.246 351 V C 2.450 178.437 176.094 -0.179 0.000 1.047 351 V CA 1.909 64.120 62.300 -0.149 0.000 1.035 351 V CB -0.700 30.927 31.823 -0.326 0.000 0.658 351 V HN 0.520 nan 8.190 nan 0.000 0.452 352 K N 0.226 120.507 120.400 -0.199 0.000 2.097 352 K HA -0.086 3.684 4.320 -0.916 0.000 0.205 352 K C 2.257 178.779 176.600 -0.129 0.000 1.050 352 K CA 1.392 57.607 56.287 -0.121 0.000 0.938 352 K CB -0.599 31.874 32.500 -0.045 0.000 0.718 352 K HN 0.551 nan 8.250 nan 0.000 0.442 353 G N 1.499 110.226 108.800 -0.121 0.000 2.421 353 G HA2 -0.222 3.189 3.960 -0.916 0.000 0.216 353 G HA3 -0.222 3.189 3.960 -0.916 0.000 0.216 353 G C 1.494 176.294 174.900 -0.166 0.000 1.171 353 G CA 0.515 45.545 45.100 -0.117 0.000 0.775 353 G HN 0.079 nan 8.290 nan 0.000 0.543 354 L N 0.850 121.938 121.223 -0.225 0.000 2.046 354 L HA -0.159 3.632 4.340 -0.916 0.000 0.208 354 L C 3.171 179.766 176.870 -0.458 0.000 1.077 354 L CA 1.780 56.444 54.840 -0.293 0.000 0.747 354 L CB -0.542 41.322 42.059 -0.325 0.000 0.896 354 L HN 0.493 nan 8.230 nan 0.000 0.432 355 Q N 0.125 119.497 119.800 -0.713 0.000 2.291 355 Q HA -0.205 3.586 4.340 -0.916 0.000 0.205 355 Q C 1.619 177.306 176.000 -0.521 0.000 0.970 355 Q CA 1.349 56.495 55.803 -1.094 0.000 0.876 355 Q CB -0.198 28.059 28.738 -0.801 0.000 0.935 355 Q HN 0.517 nan 8.270 nan 0.000 0.455 356 E N 0.423 120.442 120.200 -0.301 0.000 2.204 356 E HA -0.117 3.684 4.350 -0.916 0.000 0.194 356 E C 1.924 178.416 176.600 -0.180 0.000 0.989 356 E CA 1.370 57.656 56.400 -0.191 0.000 0.824 356 E CB 0.224 29.848 29.700 -0.126 0.000 0.756 356 E HN 0.319 nan 8.360 nan 0.000 0.477 357 V N 0.229 120.037 119.914 -0.177 0.000 2.374 357 V HA -0.038 3.532 4.120 -0.916 0.000 0.241 357 V C 2.368 178.336 176.094 -0.210 0.000 1.034 357 V CA 1.700 63.891 62.300 -0.183 0.000 1.037 357 V CB -0.772 30.936 31.823 -0.191 0.000 0.682 357 V HN 0.309 nan 8.190 nan 0.000 0.463 358 G N -0.081 108.618 108.800 -0.168 0.000 2.408 358 G HA2 -0.141 3.270 3.960 -0.916 0.000 0.217 358 G HA3 -0.141 3.270 3.960 -0.916 0.000 0.217 358 G C 1.600 176.450 174.900 -0.083 0.000 1.150 358 G CA 0.745 45.834 45.100 -0.019 0.000 0.776 358 G HN 0.389 nan 8.290 nan 0.000 0.542 359 L N 0.855 121.924 121.223 -0.257 0.000 1.976 359 L HA -0.051 3.740 4.340 -0.916 0.000 0.209 359 L C 0.272 177.020 176.870 -0.204 0.000 1.071 359 L CA 1.300 56.070 54.840 -0.118 0.000 0.746 359 L CB -1.299 40.683 42.059 -0.128 0.000 0.890 359 L HN 0.150 nan 8.230 nan 0.000 0.432 360 P HA -0.199 nan 4.420 nan 0.000 0.217 360 P C 1.590 178.482 177.300 -0.680 0.000 1.151 360 P CA 1.562 64.467 63.100 -0.326 0.000 0.849 360 P CB 0.010 31.588 31.700 -0.203 0.000 0.787 361 L N -1.985 118.943 121.223 -0.493 0.000 2.627 361 L HA 0.080 3.871 4.340 -0.916 0.000 0.232 361 L C 0.223 176.927 176.870 -0.277 0.000 1.150 361 L CA 0.037 54.636 54.840 -0.402 0.000 0.917 361 L CB -0.956 40.995 42.059 -0.179 0.000 1.104 361 L HN 0.256 nan 8.230 nan 0.000 0.445 362 H N -1.215 117.905 119.070 0.084 0.000 2.862 362 H HA -0.115 3.892 4.556 -0.915 0.000 0.290 362 H C 0.243 175.693 175.328 0.203 0.000 1.211 362 H CA 0.147 56.269 56.048 0.124 0.000 1.140 362 H CB -1.347 28.455 29.762 0.066 0.000 1.341 362 H HN 0.319 nan 8.280 nan 0.000 0.392 363 R N 0.675 121.350 120.500 0.291 0.000 2.606 363 R HA 0.774 4.565 4.340 -0.916 0.000 0.249 363 R C 1.150 177.589 176.300 0.232 0.000 1.127 363 R CA -0.046 56.230 56.100 0.293 0.000 1.133 363 R CB 1.047 31.562 30.300 0.358 0.000 1.243 363 R HN 0.306 nan 8.270 nan 0.000 0.558 364 G N -1.269 107.486 108.800 -0.075 0.000 2.658 364 G HA2 0.522 3.933 3.960 -0.916 0.000 0.292 364 G HA3 0.522 3.933 3.960 -0.916 0.000 0.292 364 G C -1.418 173.041 174.900 -0.735 0.000 1.320 364 G CA -0.313 44.456 45.100 -0.551 0.000 0.933 364 G HN 0.568 nan 8.290 nan 0.000 0.476 365 C N 0.431 119.116 119.300 -1.025 0.000 2.797 365 C HA 0.823 4.733 4.460 -0.916 0.000 0.306 365 C C -0.811 173.800 174.990 -0.633 0.000 1.207 365 C CA -0.704 57.792 59.018 -0.869 0.000 1.507 365 C CB 0.273 27.270 27.740 -1.239 0.000 2.028 365 C HN 0.642 nan 8.230 nan 0.000 0.475 366 L N 5.389 126.314 121.223 -0.498 0.000 2.341 366 L HA 0.595 4.386 4.340 -0.916 0.000 0.278 366 L C -0.602 176.081 176.870 -0.311 0.000 1.005 366 L CA -0.477 54.090 54.840 -0.456 0.000 0.818 366 L CB 1.452 43.216 42.059 -0.491 0.000 1.259 366 L HN 0.509 nan 8.230 nan 0.000 0.418 367 L N 4.170 125.221 121.223 -0.288 0.000 2.295 367 L HA 0.474 4.264 4.340 -0.916 0.000 0.285 367 L C -0.121 176.773 176.870 0.039 0.000 1.035 367 L CA -0.624 54.152 54.840 -0.107 0.000 0.806 367 L CB 1.902 43.916 42.059 -0.075 0.000 1.214 367 L HN 0.496 nan 8.230 nan 0.000 0.426 368 I N 3.003 123.596 120.570 0.038 0.000 2.389 368 I HA 0.045 3.665 4.170 -0.916 0.000 0.295 368 I C 1.096 177.347 176.117 0.223 0.000 1.117 368 I CA 0.227 61.582 61.300 0.093 0.000 1.317 368 I CB 1.057 39.037 38.000 -0.033 0.000 1.431 368 I HN 0.795 nan 8.210 nan 0.000 0.521 369 A N 5.554 128.499 122.820 0.208 0.000 2.044 369 A HA 0.205 3.976 4.320 -0.916 0.000 0.213 369 A C 0.765 178.447 177.584 0.162 0.000 1.169 369 A CA 0.628 52.776 52.037 0.185 0.000 0.724 369 A CB 0.230 19.247 19.000 0.027 0.000 0.840 369 A HN 0.670 nan 8.150 nan 0.000 0.463 370 E N -1.446 118.820 120.200 0.109 0.000 2.383 370 E HA 0.681 4.482 4.350 -0.916 0.000 0.275 370 E C -1.564 175.060 176.600 0.039 0.000 0.918 370 E CA -0.487 55.944 56.400 0.051 0.000 0.764 370 E CB 2.073 31.785 29.700 0.021 0.000 1.252 370 E HN 0.271 nan 8.360 nan 0.000 0.449 371 M N 0.914 120.512 119.600 -0.003 0.000 2.378 371 M HA 0.240 4.171 4.480 -0.916 0.000 0.289 371 M C -0.242 176.038 176.300 -0.033 0.000 1.136 371 M CA -0.388 54.906 55.300 -0.010 0.000 0.917 371 M CB 2.297 34.889 32.600 -0.013 0.000 1.669 371 M HN 0.384 nan 8.290 nan 0.000 0.461 372 S N -0.375 115.302 115.700 -0.038 0.000 2.535 372 S HA 0.055 3.976 4.470 -0.916 0.000 0.214 372 S C 0.577 175.143 174.600 -0.057 0.000 0.980 372 S CA -0.314 57.856 58.200 -0.049 0.000 0.907 372 S CB -0.035 63.130 63.200 -0.059 0.000 0.790 372 S HN 0.827 nan 8.310 nan 0.000 0.510 373 S N 2.337 118.003 115.700 -0.057 0.000 2.568 373 S HA 0.141 4.061 4.470 -0.916 0.000 0.282 373 S C 0.179 174.750 174.600 -0.050 0.000 1.338 373 S CA -0.480 57.686 58.200 -0.056 0.000 1.045 373 S CB -0.061 63.111 63.200 -0.047 0.000 0.873 373 S HN 0.234 nan 8.310 nan 0.000 0.516 374 T N 2.484 117.013 114.554 -0.043 0.000 2.829 374 T HA 0.453 4.254 4.350 -0.916 0.000 0.293 374 T C 1.492 176.167 174.700 -0.040 0.000 0.970 374 T CA 0.576 62.654 62.100 -0.036 0.000 1.168 374 T CB -0.136 68.716 68.868 -0.027 0.000 0.911 374 T HN 1.632 nan 8.240 nan 0.000 0.535 375 G N 2.772 111.546 108.800 -0.043 0.000 2.143 375 G HA2 -0.290 3.120 3.960 -0.916 0.000 0.249 375 G HA3 -0.290 3.120 3.960 -0.916 0.000 0.249 375 G C 0.419 175.278 174.900 -0.067 0.000 0.981 375 G CA 0.186 45.257 45.100 -0.048 0.000 0.665 375 G HN 1.050 nan 8.290 nan 0.000 0.528 376 S N -0.772 114.883 115.700 -0.075 0.000 2.561 376 S HA 0.303 4.224 4.470 -0.916 0.000 0.294 376 S C 1.407 175.926 174.600 -0.135 0.000 1.294 376 S CA 0.555 58.691 58.200 -0.107 0.000 1.055 376 S CB 0.310 63.452 63.200 -0.097 0.000 0.819 376 S HN 0.664 nan 8.310 nan 0.000 0.503 377 L N 3.445 124.544 121.223 -0.206 0.000 2.857 377 L HA 0.349 4.140 4.340 -0.916 0.000 0.249 377 L C 1.052 177.697 176.870 -0.377 0.000 1.172 377 L CA -0.277 54.430 54.840 -0.222 0.000 0.980 377 L CB -0.187 41.764 42.059 -0.180 0.000 1.299 377 L HN 0.750 nan 8.230 nan 0.000 0.535 378 A N 1.467 124.004 122.820 -0.471 0.000 2.899 378 A HA 0.311 4.082 4.320 -0.916 0.000 0.287 378 A C 1.090 178.592 177.584 -0.136 0.000 1.715 378 A CA -0.085 51.631 52.037 -0.536 0.000 1.393 378 A CB -0.930 17.853 19.000 -0.361 0.000 1.070 378 A HN 0.410 nan 8.150 nan 0.000 0.587 379 T N -0.598 113.934 114.554 -0.036 0.000 2.667 379 T HA 0.362 4.163 4.350 -0.916 0.000 0.305 379 T C 1.667 176.410 174.700 0.071 0.000 1.022 379 T CA 0.021 62.137 62.100 0.026 0.000 0.995 379 T CB 0.576 69.471 68.868 0.046 0.000 1.026 379 T HN 0.670 nan 8.240 nan 0.000 0.527 380 G N 0.298 109.124 108.800 0.042 0.000 2.491 380 G HA2 -0.239 3.171 3.960 -0.916 0.000 0.218 380 G HA3 -0.239 3.171 3.960 -0.916 0.000 0.218 380 G C 1.222 176.154 174.900 0.054 0.000 1.180 380 G CA 0.968 46.089 45.100 0.036 0.000 0.774 380 G HN 0.798 nan 8.290 nan 0.000 0.562 381 D N -0.630 119.806 120.400 0.061 0.000 2.123 381 D HA -0.136 3.955 4.640 -0.916 0.000 0.196 381 D C 1.945 178.293 176.300 0.080 0.000 0.992 381 D CA 0.889 54.923 54.000 0.057 0.000 0.833 381 D CB -0.415 40.416 40.800 0.051 0.000 0.954 381 D HN 0.440 nan 8.370 nan 0.000 0.455 382 Y N 1.377 121.675 120.300 -0.003 0.000 2.165 382 Y HA -0.263 3.687 4.550 -1.000 0.000 0.286 382 Y C 2.410 178.310 175.900 0.001 0.000 1.155 382 Y CA 1.981 60.084 58.100 0.003 0.000 1.164 382 Y CB -0.183 38.279 38.460 0.004 0.000 0.978 382 Y HN -0.085 nan 8.280 nan 0.000 0.513 383 T N 0.233 114.916 114.554 0.216 0.000 2.770 383 T HA -0.119 3.681 4.350 -0.916 0.000 0.263 383 T C 1.818 176.513 174.700 -0.008 0.000 1.039 383 T CA 1.467 63.631 62.100 0.107 0.000 1.142 383 T CB -0.186 68.717 68.868 0.057 0.000 0.868 383 T HN 0.312 nan 8.240 nan 0.000 0.435 384 R N 1.098 121.594 120.500 -0.007 0.000 2.105 384 R HA -0.010 3.781 4.340 -0.916 0.000 0.239 384 R C 2.730 179.014 176.300 -0.027 0.000 1.135 384 R CA 1.302 57.388 56.100 -0.025 0.000 0.967 384 R CB -0.432 29.863 30.300 -0.008 0.000 0.861 384 R HN 0.346 nan 8.270 nan 0.000 0.442 385 A N 1.066 123.859 122.820 -0.045 0.000 1.969 385 A HA -0.057 3.714 4.320 -0.916 0.000 0.218 385 A C 2.328 179.873 177.584 -0.065 0.000 1.169 385 A CA 1.510 53.506 52.037 -0.068 0.000 0.635 385 A CB -0.454 18.469 19.000 -0.129 0.000 0.810 385 A HN 0.392 nan 8.150 nan 0.000 0.445 386 A N -0.555 122.222 122.820 -0.073 0.000 1.898 386 A HA 0.035 3.806 4.320 -0.916 0.000 0.216 386 A C 2.201 179.853 177.584 0.114 0.000 1.181 386 A CA 1.638 53.675 52.037 0.001 0.000 0.620 386 A CB -0.877 18.149 19.000 0.043 0.000 0.819 386 A HN 0.349 nan 8.150 nan 0.000 0.442 387 V N 0.068 120.007 119.914 0.041 0.000 2.343 387 V HA -0.274 3.297 4.120 -0.916 0.000 0.247 387 V C 2.656 178.807 176.094 0.095 0.000 1.051 387 V CA 2.245 64.577 62.300 0.053 0.000 1.036 387 V CB -0.804 30.947 31.823 -0.120 0.000 0.654 387 V HN 0.512 nan 8.190 nan 0.000 0.451 388 R N -0.837 119.697 120.500 0.057 0.000 2.083 388 R HA -0.191 3.600 4.340 -0.916 0.000 0.237 388 R C 2.378 178.735 176.300 0.095 0.000 1.137 388 R CA 2.100 58.240 56.100 0.068 0.000 0.951 388 R CB -0.391 29.933 30.300 0.039 0.000 0.851 388 R HN 0.458 nan 8.270 nan 0.000 0.434 389 M N 0.125 119.781 119.600 0.093 0.000 2.117 389 M HA -0.168 3.762 4.480 -0.916 0.000 0.262 389 M C 2.242 178.658 176.300 0.193 0.000 1.065 389 M CA 1.933 57.325 55.300 0.154 0.000 1.114 389 M CB -0.112 32.522 32.600 0.057 0.000 1.361 389 M HN 0.241 nan 8.290 nan 0.000 0.408 390 A N 0.286 123.143 122.820 0.061 0.000 1.908 390 A HA -0.227 3.544 4.320 -0.916 0.000 0.218 390 A C 1.809 179.465 177.584 0.121 0.000 1.181 390 A CA 2.127 54.114 52.037 -0.084 0.000 0.627 390 A CB -0.857 17.819 19.000 -0.540 0.000 0.818 390 A HN 0.692 nan 8.150 nan 0.000 0.445 391 E N -0.337 119.977 120.200 0.190 0.000 2.106 391 E HA -0.171 3.630 4.350 -0.916 0.000 0.192 391 E C 1.748 178.442 176.600 0.157 0.000 0.984 391 E CA 1.243 57.820 56.400 0.295 0.000 0.806 391 E CB -0.171 29.676 29.700 0.245 0.000 0.750 391 E HN 0.738 nan 8.360 nan 0.000 0.458 392 E N -0.220 120.031 120.200 0.086 0.000 2.482 392 E HA -0.074 3.727 4.350 -0.916 0.000 0.196 392 E C 0.121 176.515 176.600 -0.343 0.000 1.047 392 E CA 0.505 56.849 56.400 -0.093 0.000 0.869 392 E CB 0.144 29.779 29.700 -0.107 0.000 0.836 392 E HN 0.347 nan 8.360 nan 0.000 0.520 393 H N -1.521 117.604 119.070 0.092 0.000 2.790 393 H HA 0.101 4.112 4.556 -0.908 0.000 0.232 393 H C 1.051 176.465 175.328 0.142 0.000 1.313 393 H CA -0.050 56.062 56.048 0.106 0.000 1.011 393 H CB 0.602 30.423 29.762 0.098 0.000 2.105 393 H HN 0.044 nan 8.280 nan 0.000 0.580 394 S N 0.219 116.043 115.700 0.208 0.000 2.474 394 S HA -0.188 3.733 4.470 -0.916 0.000 0.235 394 S C 1.875 176.609 174.600 0.224 0.000 0.997 394 S CA 0.956 59.288 58.200 0.221 0.000 0.949 394 S CB 0.137 63.428 63.200 0.152 0.000 0.766 394 S HN 0.568 nan 8.310 nan 0.000 0.517 395 E N 0.451 120.784 120.200 0.222 0.000 2.409 395 E HA -0.078 3.723 4.350 -0.916 0.000 0.198 395 E C 1.194 178.075 176.600 0.469 0.000 1.024 395 E CA 0.656 57.219 56.400 0.272 0.000 0.861 395 E CB -0.464 29.334 29.700 0.163 0.000 0.788 395 E HN 0.653 nan 8.360 nan 0.000 0.521 396 F N 0.598 120.649 119.950 0.168 0.000 2.577 396 F HA 0.236 4.211 4.527 -0.921 0.000 0.282 396 F C 0.289 176.005 175.800 -0.140 0.000 0.957 396 F CA -0.358 57.669 58.000 0.045 0.000 1.168 396 F CB 0.672 39.693 39.000 0.035 0.000 0.958 396 F HN -0.268 nan 8.300 nan 0.000 0.702 397 V N 3.526 123.348 119.914 -0.155 0.000 2.455 397 V HA 0.171 3.742 4.120 -0.916 0.000 0.273 397 V C 1.145 177.099 176.094 -0.233 0.000 1.045 397 V CA 0.343 62.435 62.300 -0.346 0.000 0.976 397 V CB 0.840 32.522 31.823 -0.236 0.000 0.993 397 V HN 0.233 nan 8.190 nan 0.000 0.475 398 V N 2.050 121.729 119.914 -0.392 0.000 3.643 398 V HA 0.798 4.369 4.120 -0.916 0.000 0.280 398 V C 0.709 176.687 176.094 -0.192 0.000 1.351 398 V CA 0.959 63.117 62.300 -0.236 0.000 1.073 398 V CB -0.142 31.467 31.823 -0.357 0.000 0.863 398 V HN 1.054 nan 8.190 nan 0.000 0.436 399 G N -0.078 108.388 108.800 -0.556 0.000 2.367 399 G HA2 0.438 3.848 3.960 -0.916 0.000 0.272 399 G HA3 0.438 3.848 3.960 -0.916 0.000 0.272 399 G C -1.791 172.434 174.900 -1.125 0.000 1.271 399 G CA -0.499 44.093 45.100 -0.846 0.000 0.893 399 G HN 0.193 nan 8.290 nan 0.000 0.485 400 F N -0.200 119.569 119.950 -0.303 0.000 2.588 400 F HA 0.666 4.637 4.527 -0.927 0.000 0.310 400 F C -0.105 175.627 175.800 -0.115 0.000 1.082 400 F CA -1.069 56.811 58.000 -0.200 0.000 0.929 400 F CB 2.077 40.995 39.000 -0.136 0.000 1.254 400 F HN 0.192 nan 8.300 nan 0.000 0.455 401 I N 2.650 123.291 120.570 0.118 0.000 2.312 401 I HA 0.489 4.110 4.170 -0.916 0.000 0.291 401 I C -0.027 176.174 176.117 0.141 0.000 1.031 401 I CA -0.131 61.232 61.300 0.104 0.000 1.293 401 I CB 0.289 38.332 38.000 0.072 0.000 1.403 401 I HN 0.706 nan 8.210 nan 0.000 0.484 402 S N 2.914 118.694 115.700 0.133 0.000 2.611 402 S HA 0.585 4.506 4.470 -0.916 0.000 0.268 402 S C 0.354 174.995 174.600 0.067 0.000 1.156 402 S CA -0.300 57.959 58.200 0.098 0.000 0.817 402 S CB 1.422 64.686 63.200 0.106 0.000 1.122 402 S HN 0.635 nan 8.310 nan 0.000 0.466 403 G N 0.234 109.052 108.800 0.030 0.000 2.683 403 G HA2 0.438 3.849 3.960 -0.916 0.000 0.213 403 G HA3 0.438 3.849 3.960 -0.916 0.000 0.213 403 G C 0.415 175.316 174.900 0.002 0.000 1.142 403 G CA 0.603 45.713 45.100 0.016 0.000 0.793 403 G HN 1.593 nan 8.290 nan 0.000 0.534 404 S N -1.542 114.142 115.700 -0.027 0.000 2.643 404 S HA 0.540 4.460 4.470 -0.916 0.000 0.270 404 S C -0.767 173.714 174.600 -0.199 0.000 1.166 404 S CA -0.936 57.215 58.200 -0.081 0.000 0.815 404 S CB 1.791 64.949 63.200 -0.070 0.000 1.139 404 S HN 0.149 nan 8.310 nan 0.000 0.472 405 R N 0.441 120.758 120.500 -0.305 0.000 2.484 405 R HA 0.328 4.118 4.340 -0.916 0.000 0.293 405 R C 1.010 177.108 176.300 -0.335 0.000 1.023 405 R CA 0.544 56.296 56.100 -0.579 0.000 1.037 405 R CB 0.362 30.440 30.300 -0.370 0.000 0.951 405 R HN 0.736 nan 8.270 nan 0.000 0.418 406 V N -0.256 119.484 119.914 -0.289 0.000 3.612 406 V HA 0.241 3.812 4.120 -0.916 0.000 0.268 406 V C 0.295 176.288 176.094 -0.169 0.000 1.365 406 V CA 0.184 62.349 62.300 -0.225 0.000 1.044 406 V CB 1.004 32.590 31.823 -0.394 0.000 0.820 406 V HN 0.486 nan 8.190 nan 0.000 0.444 407 S N 0.149 115.876 115.700 0.045 0.000 2.521 407 S HA 0.638 4.559 4.470 -0.916 0.000 0.295 407 S C 0.236 174.990 174.600 0.258 0.000 1.098 407 S CA -0.637 57.665 58.200 0.170 0.000 0.999 407 S CB 1.787 65.192 63.200 0.342 0.000 1.034 407 S HN 0.169 nan 8.310 nan 0.000 0.483 408 M N 2.763 122.474 119.600 0.185 0.000 2.561 408 M HA 0.235 4.166 4.480 -0.916 0.000 0.238 408 M C 0.023 176.428 176.300 0.176 0.000 1.131 408 M CA 0.431 55.822 55.300 0.153 0.000 1.046 408 M CB -1.148 31.505 32.600 0.089 0.000 1.532 408 M HN 0.512 nan 8.290 nan 0.000 0.497 409 K N 2.098 122.648 120.400 0.251 0.000 2.316 409 K HA 0.145 3.915 4.320 -0.916 0.000 0.289 409 K C -1.490 175.202 176.600 0.153 0.000 1.070 409 K CA -1.277 55.114 56.287 0.172 0.000 0.928 409 K CB 1.063 33.663 32.500 0.166 0.000 1.039 409 K HN -0.048 nan 8.250 nan 0.000 0.480 410 P HA -0.093 nan 4.420 nan 0.000 0.234 410 P C -0.019 177.306 177.300 0.041 0.000 1.167 410 P CA 0.877 64.037 63.100 0.099 0.000 0.763 410 P CB 0.425 32.170 31.700 0.076 0.000 0.835 411 E N -0.702 119.443 120.200 -0.092 0.000 2.347 411 E HA 0.017 3.818 4.350 -0.916 0.000 0.196 411 E C 0.329 176.794 176.600 -0.224 0.000 1.008 411 E CA 0.446 56.725 56.400 -0.202 0.000 0.852 411 E CB -0.526 28.955 29.700 -0.364 0.000 0.783 411 E HN 0.367 nan 8.360 nan 0.000 0.505 412 F N 0.436 120.391 119.950 0.009 0.000 2.404 412 F HA 0.308 4.292 4.527 -0.906 0.000 0.339 412 F C 0.345 176.064 175.800 -0.135 0.000 1.105 412 F CA -1.143 56.798 58.000 -0.097 0.000 1.087 412 F CB 0.817 39.810 39.000 -0.011 0.000 1.143 412 F HN -0.202 nan 8.300 nan 0.000 0.491 413 L N 3.150 124.371 121.223 -0.004 0.000 2.399 413 L HA 0.356 4.147 4.340 -0.916 0.000 0.266 413 L C -0.810 175.948 176.870 -0.187 0.000 1.114 413 L CA -0.472 54.336 54.840 -0.054 0.000 0.804 413 L CB 0.856 42.861 42.059 -0.090 0.000 1.146 413 L HN 0.571 nan 8.230 nan 0.000 0.451 414 H N 2.025 121.180 119.070 0.142 0.000 2.658 414 H HA 0.555 4.561 4.556 -0.918 0.000 0.337 414 H C -1.246 174.128 175.328 0.077 0.000 1.009 414 H CA -0.562 55.575 56.048 0.147 0.000 1.231 414 H CB 1.467 31.322 29.762 0.155 0.000 1.508 414 H HN 0.197 nan 8.280 nan 0.000 0.517 415 L N 2.800 124.110 121.223 0.145 0.000 2.346 415 L HA 0.511 4.301 4.340 -0.916 0.000 0.276 415 L C -0.060 176.876 176.870 0.111 0.000 1.006 415 L CA -0.318 54.577 54.840 0.092 0.000 0.817 415 L CB 2.013 44.083 42.059 0.019 0.000 1.272 415 L HN 0.630 nan 8.230 nan 0.000 0.421 416 T N 4.052 118.668 114.554 0.102 0.000 2.815 416 T HA 0.522 4.323 4.350 -0.916 0.000 0.289 416 T C -2.600 172.145 174.700 0.074 0.000 1.000 416 T CA -1.053 61.099 62.100 0.087 0.000 0.958 416 T CB 1.873 70.792 68.868 0.085 0.000 0.944 416 T HN 0.312 nan 8.240 nan 0.000 0.442 417 P HA 0.458 nan 4.420 nan 0.000 0.282 417 P C 0.489 177.786 177.300 -0.004 0.000 1.287 417 P CA -0.141 62.978 63.100 0.032 0.000 0.792 417 P CB 0.547 32.260 31.700 0.022 0.000 1.163 418 G N -1.762 107.009 108.800 -0.047 0.000 2.291 418 G HA2 -0.083 3.327 3.960 -0.916 0.000 0.271 418 G HA3 -0.083 3.327 3.960 -0.916 0.000 0.271 418 G C -0.495 174.459 174.900 0.090 0.000 1.099 418 G CA -0.222 44.745 45.100 -0.222 0.000 0.919 418 G HN 0.470 nan 8.290 nan 0.000 0.496 419 V N 0.891 120.983 119.914 0.297 0.000 2.604 419 V HA 0.860 4.431 4.120 -0.916 0.000 0.305 419 V C 0.165 176.483 176.094 0.374 0.000 1.043 419 V CA -0.010 62.488 62.300 0.329 0.000 0.888 419 V CB 1.851 33.795 31.823 0.202 0.000 0.995 419 V HN 0.937 nan 8.190 nan 0.000 0.429 420 Q N 3.544 123.551 119.800 0.344 0.000 2.472 420 Q HA 0.567 4.357 4.340 -0.916 0.000 0.281 420 Q C -0.544 175.586 176.000 0.218 0.000 0.997 420 Q CA -0.934 55.042 55.803 0.288 0.000 0.828 420 Q CB 1.972 30.645 28.738 -0.110 0.000 1.443 420 Q HN 0.378 nan 8.270 nan 0.000 0.390 421 L N -0.157 121.141 121.223 0.124 0.000 2.027 421 L HA -0.006 3.784 4.340 -0.916 0.000 0.206 421 L C 0.594 177.451 176.870 -0.023 0.000 1.074 421 L CA 1.020 55.826 54.840 -0.056 0.000 0.745 421 L CB -0.180 41.730 42.059 -0.248 0.000 0.898 421 L HN 0.654 nan 8.230 nan 0.000 0.433 422 E N 0.549 120.733 120.200 -0.026 0.000 2.313 422 E HA 0.530 4.331 4.350 -0.916 0.000 0.276 422 E C -0.314 176.276 176.600 -0.017 0.000 1.031 422 E CA 0.263 56.646 56.400 -0.028 0.000 0.857 422 E CB 1.675 31.350 29.700 -0.041 0.000 1.040 422 E HN 0.259 nan 8.360 nan 0.000 0.408 433 N N -0.495 118.343 118.700 0.230 0.000 2.357 433 N HA 0.625 4.816 4.740 -0.916 0.000 0.284 433 N C -1.466 174.144 175.510 0.167 0.000 1.236 433 N CA -1.028 52.113 53.050 0.151 0.000 0.774 433 N CB 1.944 40.489 38.487 0.097 0.000 1.534 433 N HN 0.559 nan 8.380 nan 0.000 0.478 434 S N 0.142 115.915 115.700 0.122 0.000 2.614 434 S HA 0.338 4.259 4.470 -0.916 0.000 0.265 434 S C -1.866 172.810 174.600 0.127 0.000 1.303 434 S CA -0.867 57.404 58.200 0.118 0.000 1.000 434 S CB 1.408 64.650 63.200 0.069 0.000 0.935 434 S HN 0.310 nan 8.310 nan 0.000 0.551 435 P HA -0.141 nan 4.420 nan 0.000 0.216 435 P C 1.662 179.026 177.300 0.107 0.000 1.153 435 P CA 1.226 64.414 63.100 0.146 0.000 0.858 435 P CB 0.022 31.820 31.700 0.164 0.000 0.789 436 Q N 0.258 120.104 119.800 0.078 0.000 2.084 436 Q HA -0.214 3.577 4.340 -0.916 0.000 0.202 436 Q C 2.153 178.183 176.000 0.049 0.000 0.978 436 Q CA 1.847 57.684 55.803 0.056 0.000 0.844 436 Q CB -0.934 27.825 28.738 0.036 0.000 0.898 436 Q HN 0.094 nan 8.270 nan 0.000 0.426 437 E N -0.937 119.294 120.200 0.052 0.000 2.051 437 E HA -0.117 3.684 4.350 -0.916 0.000 0.192 437 E C 1.812 178.440 176.600 0.048 0.000 0.991 437 E CA 1.613 58.039 56.400 0.044 0.000 0.799 437 E CB -0.385 29.344 29.700 0.047 0.000 0.748 437 E HN 0.231 nan 8.360 nan 0.000 0.449 438 V N 0.550 120.505 119.914 0.068 0.000 2.270 438 V HA -0.193 3.378 4.120 -0.916 0.000 0.245 438 V C 2.239 178.377 176.094 0.073 0.000 1.043 438 V CA 1.542 63.885 62.300 0.070 0.000 1.014 438 V CB -0.359 31.521 31.823 0.095 0.000 0.645 438 V HN 0.324 nan 8.190 nan 0.000 0.447 439 I N 0.479 121.105 120.570 0.093 0.000 2.339 439 I HA 0.038 3.659 4.170 -0.916 0.000 0.245 439 I C 2.523 178.685 176.117 0.075 0.000 1.096 439 I CA 1.753 63.118 61.300 0.109 0.000 1.408 439 I CB -1.921 36.169 38.000 0.151 0.000 1.092 439 I HN 0.337 nan 8.210 nan 0.000 0.423 440 G N 1.126 109.959 108.800 0.054 0.000 2.424 440 G HA2 -0.188 3.223 3.960 -0.916 0.000 0.214 440 G HA3 -0.188 3.223 3.960 -0.916 0.000 0.214 440 G C 1.759 176.664 174.900 0.008 0.000 1.202 440 G CA 0.519 45.632 45.100 0.021 0.000 0.793 440 G HN 0.239 nan 8.290 nan 0.000 0.534 441 K N 0.028 120.435 120.400 0.012 0.000 2.098 441 K HA 0.196 3.966 4.320 -0.916 0.000 0.203 441 K C 2.469 179.067 176.600 -0.003 0.000 1.051 441 K CA 0.493 56.781 56.287 0.002 0.000 0.957 441 K CB -0.043 32.460 32.500 0.005 0.000 0.738 441 K HN 0.082 nan 8.250 nan 0.000 0.447 442 R N -0.518 119.983 120.500 0.002 0.000 2.297 442 R HA 0.124 3.914 4.340 -0.916 0.000 0.197 442 R C 0.620 176.900 176.300 -0.033 0.000 0.943 442 R CA 0.651 56.742 56.100 -0.015 0.000 1.038 442 R CB 0.375 30.670 30.300 -0.007 0.000 0.957 442 R HN 0.393 nan 8.270 nan 0.000 0.484 443 G N 1.160 109.954 108.800 -0.009 0.000 2.148 443 G HA2 -0.319 3.092 3.960 -0.916 0.000 0.254 443 G HA3 -0.319 3.092 3.960 -0.916 0.000 0.254 443 G C 0.180 175.080 174.900 -0.000 0.000 0.981 443 G CA 0.553 45.648 45.100 -0.009 0.000 0.670 443 G HN 0.373 nan 8.290 nan 0.000 0.528 444 S N -0.518 115.197 115.700 0.025 0.000 2.584 444 S HA 0.408 4.328 4.470 -0.916 0.000 0.270 444 S C 1.342 176.055 174.600 0.188 0.000 1.346 444 S CA 0.475 58.734 58.200 0.099 0.000 1.018 444 S CB 0.596 63.857 63.200 0.101 0.000 0.899 444 S HN 0.234 nan 8.310 nan 0.000 0.542 445 D N 1.722 122.271 120.400 0.248 0.000 2.259 445 D HA 0.246 4.337 4.640 -0.916 0.000 0.216 445 D C 0.140 176.545 176.300 0.176 0.000 0.961 445 D CA 0.974 55.140 54.000 0.278 0.000 0.878 445 D CB 0.144 41.090 40.800 0.243 0.000 1.009 445 D HN 0.451 nan 8.370 nan 0.000 0.490 446 I N 1.620 122.261 120.570 0.119 0.000 2.533 446 I HA 0.257 3.878 4.170 -0.916 0.000 0.290 446 I C -0.298 175.879 176.117 0.101 0.000 1.056 446 I CA -1.053 60.291 61.300 0.075 0.000 1.057 446 I CB 2.726 40.731 38.000 0.008 0.000 1.240 446 I HN -0.166 nan 8.210 nan 0.000 0.423 447 I N 4.246 124.882 120.570 0.111 0.000 2.396 447 I HA 0.534 4.155 4.170 -0.916 0.000 0.292 447 I C -0.698 175.459 176.117 0.067 0.000 0.999 447 I CA -0.314 61.049 61.300 0.104 0.000 1.310 447 I CB 1.063 39.147 38.000 0.140 0.000 1.404 447 I HN 0.384 nan 8.210 nan 0.000 0.496 448 I N 6.576 127.181 120.570 0.058 0.000 2.339 448 I HA 0.433 4.054 4.170 -0.916 0.000 0.290 448 I C -0.635 175.474 176.117 -0.013 0.000 0.994 448 I CA -0.769 60.550 61.300 0.031 0.000 1.191 448 I CB 1.709 39.747 38.000 0.064 0.000 1.343 448 I HN 0.394 nan 8.210 nan 0.000 0.458 449 V N 5.596 125.460 119.914 -0.084 0.000 2.577 449 V HA 0.586 4.157 4.120 -0.916 0.000 0.303 449 V C 0.490 176.487 176.094 -0.163 0.000 1.042 449 V CA -0.308 61.878 62.300 -0.190 0.000 0.872 449 V CB 1.474 33.004 31.823 -0.489 0.000 0.998 449 V HN 0.948 nan 8.190 nan 0.000 0.423 450 G N 3.987 112.721 108.800 -0.110 0.000 2.583 450 G HA2 0.107 3.518 3.960 -0.916 0.000 0.214 450 G HA3 0.107 3.518 3.960 -0.916 0.000 0.214 450 G C 1.185 176.038 174.900 -0.079 0.000 2.072 450 G CA 0.382 45.437 45.100 -0.075 0.000 0.745 450 G HN 0.705 nan 8.290 nan 0.000 0.762 451 R N 0.313 120.794 120.500 -0.031 0.000 2.117 451 R HA 0.041 3.832 4.340 -0.916 0.000 0.243 451 R C 2.334 178.608 176.300 -0.042 0.000 1.143 451 R CA 1.903 57.988 56.100 -0.025 0.000 0.968 451 R CB -1.089 29.213 30.300 0.003 0.000 0.863 451 R HN 0.361 nan 8.270 nan 0.000 0.444 452 G N 1.152 109.906 108.800 -0.076 0.000 2.475 452 G HA2 -0.207 3.204 3.960 -0.916 0.000 0.220 452 G HA3 -0.207 3.204 3.960 -0.916 0.000 0.220 452 G C 1.392 176.301 174.900 0.016 0.000 1.125 452 G CA 1.209 46.290 45.100 -0.031 0.000 0.755 452 G HN 0.359 nan 8.290 nan 0.000 0.565 453 I N 0.012 120.524 120.570 -0.097 0.000 2.681 453 I HA 0.075 3.695 4.170 -0.916 0.000 0.247 453 I C 2.369 178.473 176.117 -0.023 0.000 1.091 453 I CA -0.072 61.208 61.300 -0.032 0.000 1.442 453 I CB -0.045 37.901 38.000 -0.089 0.000 1.219 453 I HN -0.037 nan 8.210 nan 0.000 0.451 454 I N 0.652 121.196 120.570 -0.044 0.000 2.264 454 I HA -0.239 3.382 4.170 -0.916 0.000 0.248 454 I C 2.403 178.510 176.117 -0.016 0.000 1.111 454 I CA 1.629 62.910 61.300 -0.032 0.000 1.382 454 I CB -1.238 36.741 38.000 -0.035 0.000 1.060 454 I HN 0.139 nan 8.210 nan 0.000 0.418 455 S N 0.430 116.123 115.700 -0.012 0.000 2.522 455 S HA 0.202 4.122 4.470 -0.916 0.000 0.227 455 S C 1.131 175.731 174.600 -0.000 0.000 0.986 455 S CA 0.172 58.368 58.200 -0.006 0.000 0.929 455 S CB -0.188 63.008 63.200 -0.006 0.000 0.769 455 S HN 0.455 nan 8.310 nan 0.000 0.529 456 A N 0.950 123.774 122.820 0.007 0.000 2.366 456 A HA 0.700 4.471 4.320 -0.916 0.000 0.249 456 A C 1.507 179.095 177.584 0.006 0.000 1.084 456 A CA 0.215 52.260 52.037 0.013 0.000 0.794 456 A CB 0.018 19.036 19.000 0.031 0.000 1.034 456 A HN 0.317 nan 8.150 nan 0.000 0.491 457 A N 0.426 123.249 122.820 0.006 0.000 1.855 457 A HA -0.020 3.751 4.320 -0.916 0.000 0.215 457 A C 1.065 178.651 177.584 0.003 0.000 1.191 457 A CA 1.800 53.838 52.037 0.003 0.000 0.613 457 A CB -0.288 18.713 19.000 0.002 0.000 0.829 457 A HN 0.756 nan 8.150 nan 0.000 0.442 458 D N -1.030 119.374 120.400 0.006 0.000 2.499 458 D HA 0.386 4.477 4.640 -0.916 0.000 0.225 458 D C 0.926 177.232 176.300 0.010 0.000 1.124 458 D CA -0.299 53.705 54.000 0.005 0.000 0.938 458 D CB 0.498 41.301 40.800 0.005 0.000 1.014 458 D HN 0.071 nan 8.370 nan 0.000 0.517 459 R N 1.604 122.106 120.500 0.003 0.000 2.127 459 R HA -0.112 3.679 4.340 -0.916 0.000 0.238 459 R C 1.797 178.099 176.300 0.003 0.000 1.134 459 R CA 0.710 56.811 56.100 0.002 0.000 0.975 459 R CB -0.224 30.066 30.300 -0.015 0.000 0.865 459 R HN 0.356 nan 8.270 nan 0.000 0.447 460 L N 1.150 122.370 121.223 -0.004 0.000 2.044 460 L HA -0.109 3.682 4.340 -0.916 0.000 0.205 460 L C 2.180 179.054 176.870 0.007 0.000 1.075 460 L CA 1.892 56.726 54.840 -0.009 0.000 0.747 460 L CB -0.754 41.295 42.059 -0.016 0.000 0.903 460 L HN 0.296 nan 8.230 nan 0.000 0.435 461 E N 0.050 120.257 120.200 0.012 0.000 2.058 461 E HA -0.258 3.543 4.350 -0.916 0.000 0.194 461 E C 1.918 178.540 176.600 0.038 0.000 0.997 461 E CA 1.558 57.968 56.400 0.017 0.000 0.801 461 E CB -0.199 29.507 29.700 0.010 0.000 0.746 461 E HN 0.527 nan 8.360 nan 0.000 0.450 462 A N 1.739 124.595 122.820 0.060 0.000 1.877 462 A HA -0.068 3.703 4.320 -0.916 0.000 0.216 462 A C 2.546 180.259 177.584 0.215 0.000 1.186 462 A CA 2.371 54.488 52.037 0.133 0.000 0.620 462 A CB -0.955 18.134 19.000 0.148 0.000 0.822 462 A HN 0.461 nan 8.150 nan 0.000 0.443 463 A N -0.465 122.431 122.820 0.128 0.000 1.883 463 A HA -0.208 3.563 4.320 -0.916 0.000 0.217 463 A C 1.976 179.627 177.584 0.112 0.000 1.186 463 A CA 1.823 53.925 52.037 0.107 0.000 0.624 463 A CB -0.520 18.490 19.000 0.016 0.000 0.822 463 A HN 0.499 nan 8.150 nan 0.000 0.444 464 E N -0.718 119.520 120.200 0.064 0.000 2.110 464 E HA -0.158 3.642 4.350 -0.916 0.000 0.193 464 E C 2.133 178.764 176.600 0.051 0.000 0.988 464 E CA 0.995 57.422 56.400 0.044 0.000 0.804 464 E CB -0.350 29.361 29.700 0.018 0.000 0.745 464 E HN 0.565 nan 8.360 nan 0.000 0.458 465 M N -0.351 119.271 119.600 0.038 0.000 2.080 465 M HA -0.185 3.746 4.480 -0.916 0.000 0.260 465 M C 2.211 178.475 176.300 -0.059 0.000 1.068 465 M CA 1.449 56.727 55.300 -0.037 0.000 1.109 465 M CB -0.960 31.573 32.600 -0.111 0.000 1.342 465 M HN 0.148 nan 8.290 nan 0.000 0.405 466 Y N -0.267 120.055 120.300 0.036 0.000 2.242 466 Y HA -0.172 3.830 4.550 -0.914 0.000 0.291 466 Y C 2.695 178.644 175.900 0.081 0.000 1.137 466 Y CA 1.603 59.735 58.100 0.053 0.000 1.181 466 Y CB -0.562 37.923 38.460 0.041 0.000 0.989 466 Y HN 0.230 nan 8.280 nan 0.000 0.527 467 R N 0.895 121.519 120.500 0.208 0.000 2.073 467 R HA -0.184 3.607 4.340 -0.916 0.000 0.234 467 R C 1.931 178.353 176.300 0.202 0.000 1.134 467 R CA 1.811 58.015 56.100 0.173 0.000 0.952 467 R CB -0.114 30.239 30.300 0.088 0.000 0.850 467 R HN 0.264 nan 8.270 nan 0.000 0.433 468 K N -0.114 120.373 120.400 0.146 0.000 2.097 468 K HA -0.068 3.703 4.320 -0.916 0.000 0.205 468 K C 2.098 178.807 176.600 0.182 0.000 1.050 468 K CA 1.324 57.709 56.287 0.164 0.000 0.938 468 K CB -0.113 32.442 32.500 0.092 0.000 0.718 468 K HN 0.219 nan 8.250 nan 0.000 0.442 469 A N 1.539 124.433 122.820 0.124 0.000 1.873 469 A HA -0.100 3.671 4.320 -0.916 0.000 0.215 469 A C 2.387 180.071 177.584 0.167 0.000 1.186 469 A CA 1.841 53.939 52.037 0.102 0.000 0.616 469 A CB -0.732 18.283 19.000 0.025 0.000 0.823 469 A HN 0.319 nan 8.150 nan 0.000 0.442 470 A N -1.626 121.330 122.820 0.227 0.000 1.898 470 A HA -0.143 3.628 4.320 -0.916 0.000 0.216 470 A C 2.141 179.935 177.584 0.350 0.000 1.181 470 A CA 1.228 53.425 52.037 0.266 0.000 0.620 470 A CB -0.852 18.315 19.000 0.278 0.000 0.819 470 A HN 0.830 nan 8.150 nan 0.000 0.442 471 W N 0.823 122.242 121.300 0.198 0.000 2.379 471 W HA -0.129 3.980 4.660 -0.917 0.000 0.307 471 W C 1.812 178.474 176.519 0.238 0.000 1.200 471 W CA 1.761 59.269 57.345 0.272 0.000 1.297 471 W CB -0.004 29.584 29.460 0.213 0.000 1.140 471 W HN 0.375 nan 8.180 nan 0.000 0.507 472 E N 0.412 120.754 120.200 0.236 0.000 2.072 472 E HA -0.159 3.642 4.350 -0.916 0.000 0.191 472 E C 2.267 178.859 176.600 -0.013 0.000 0.985 472 E CA 1.362 57.803 56.400 0.068 0.000 0.801 472 E CB -0.810 28.951 29.700 0.102 0.000 0.750 472 E HN 0.279 nan 8.360 nan 0.000 0.452 473 A N 0.908 123.758 122.820 0.050 0.000 1.908 473 A HA -0.235 3.535 4.320 -0.916 0.000 0.218 473 A C 2.156 179.732 177.584 -0.014 0.000 1.181 473 A CA 1.734 53.788 52.037 0.029 0.000 0.627 473 A CB -0.867 18.181 19.000 0.080 0.000 0.818 473 A HN 0.405 nan 8.150 nan 0.000 0.445 474 Y N 0.572 120.779 120.300 -0.154 0.000 2.133 474 Y HA -0.136 3.865 4.550 -0.915 0.000 0.287 474 Y C 1.865 177.524 175.900 -0.401 0.000 1.134 474 Y CA 1.765 59.686 58.100 -0.299 0.000 1.133 474 Y CB -0.558 37.667 38.460 -0.392 0.000 0.987 474 Y HN 0.183 nan 8.280 nan 0.000 0.502 475 L N -0.547 120.154 121.223 -0.870 0.000 2.127 475 L HA -0.229 3.561 4.340 -0.916 0.000 0.211 475 L C 2.689 179.279 176.870 -0.466 0.000 1.089 475 L CA 1.648 56.000 54.840 -0.813 0.000 0.757 475 L CB -0.807 40.947 42.059 -0.508 0.000 0.899 475 L HN 0.227 nan 8.230 nan 0.000 0.434 476 S N -0.350 115.170 115.700 -0.300 0.000 2.474 476 S HA -0.120 3.801 4.470 -0.916 0.000 0.235 476 S C 1.929 176.424 174.600 -0.176 0.000 0.997 476 S CA 0.894 58.984 58.200 -0.183 0.000 0.949 476 S CB -0.093 63.043 63.200 -0.107 0.000 0.766 476 S HN 0.496 nan 8.310 nan 0.000 0.517 477 R N -0.324 120.045 120.500 -0.217 0.000 2.334 477 R HA 0.192 3.983 4.340 -0.916 0.000 0.212 477 R C 1.180 177.368 176.300 -0.187 0.000 0.897 477 R CA 0.119 56.123 56.100 -0.160 0.000 1.056 477 R CB -0.269 29.967 30.300 -0.108 0.000 1.046 477 R HN 0.241 nan 8.270 nan 0.000 0.513 478 L N 1.294 122.344 121.223 -0.288 0.000 2.217 478 L HA 0.195 3.986 4.340 -0.916 0.000 0.211 478 L C 1.133 177.901 176.870 -0.170 0.000 1.107 478 L CA 1.793 56.471 54.840 -0.269 0.000 0.783 478 L CB -0.786 41.028 42.059 -0.409 0.000 0.919 478 L HN 0.578 nan 8.230 nan 0.000 0.442 479 G N -2.090 106.620 108.800 -0.150 0.000 2.795 479 G HA2 0.303 3.714 3.960 -0.916 0.000 0.664 479 G HA3 0.303 3.714 3.960 -0.916 0.000 0.664 479 G C -0.722 174.120 174.900 -0.097 0.000 1.381 479 G CA -0.055 44.983 45.100 -0.104 0.000 0.853 479 G HN 0.977 nan 8.290 nan 0.000 0.545 480 V N 0.000 119.872 119.914 -0.070 0.000 2.409 480 V HA 0.000 3.571 4.120 -0.916 0.000 0.244 480 V CA 0.000 nan 62.300 nan 0.000 1.235 480 V CB 0.000 nan 31.823 nan 0.000 1.184 480 V HN 0.000 nan 8.190 nan 0.000 0.556