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 2iy0_1_C DATA FIRST_RESID 432 DATA SEQUENCE ADVSTFLAFP SPEKLLRLGP KSSVLIAQQT DTSDPEKVVS AFLKVSSVFK DATA SEQUENCE DEATVRMAVQ DAVDALMQKA FNSSSFNSNT FLTRLLVHMG LLKSEDKVKA DATA SEQUENCE IANLYGPLMA LNHMVQQDYF PKALAPLLLA FVTKPNSALE SCSFARHSLL DATA SEQUENCE QTLYKV 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 432 A HA 0.000 nan 4.320 nan 0.000 0.244 432 A C 0.000 177.606 177.584 0.036 0.000 1.274 432 A CA 0.000 52.051 52.037 0.024 0.000 0.836 432 A CB 0.000 19.012 19.000 0.020 0.000 0.831 433 D N -0.380 120.044 120.400 0.040 0.000 2.206 433 D HA 0.441 5.087 4.640 0.009 0.000 0.272 433 D C 1.332 177.672 176.300 0.068 0.000 1.196 433 D CA 0.745 54.783 54.000 0.064 0.000 1.012 433 D CB -0.088 40.751 40.800 0.066 0.000 1.139 433 D HN 0.991 nan 8.370 nan 0.000 0.522 434 V N -1.914 118.055 119.914 0.092 0.000 0.516 434 V HA -0.397 3.728 4.120 0.009 0.000 0.092 434 V C 2.244 178.430 176.094 0.154 0.000 2.243 434 V CA 2.968 65.328 62.300 0.099 0.000 3.573 434 V CB -2.283 29.562 31.823 0.037 0.000 0.862 434 V HN 0.746 nan 8.190 nan 0.000 0.902 435 S N -0.095 115.666 115.700 0.100 0.000 2.368 435 S HA -0.244 4.231 4.470 0.009 0.000 0.225 435 S C 1.573 176.234 174.600 0.102 0.000 1.030 435 S CA 2.411 60.663 58.200 0.085 0.000 0.999 435 S CB -0.719 62.514 63.200 0.055 0.000 0.844 435 S HN 0.811 nan 8.310 nan 0.000 0.459 436 T N 1.733 116.357 114.554 0.117 0.000 2.788 436 T HA 0.013 4.368 4.350 0.009 0.000 0.268 436 T C 1.260 176.059 174.700 0.164 0.000 1.044 436 T CA 1.278 63.455 62.100 0.129 0.000 1.139 436 T CB -0.622 68.315 68.868 0.114 0.000 0.867 436 T HN 0.445 nan 8.240 nan 0.000 0.454 437 F N 2.241 122.221 119.950 0.049 0.000 2.025 437 F HA -0.109 4.423 4.527 0.008 0.000 0.297 437 F C 1.960 177.783 175.800 0.038 0.000 1.132 437 F CA 1.274 59.301 58.000 0.046 0.000 1.191 437 F CB -0.692 38.321 39.000 0.022 0.000 0.963 437 F HN 0.018 nan 8.300 nan 0.000 0.481 438 L N 0.092 121.314 121.223 -0.001 0.000 2.081 438 L HA -0.279 4.067 4.340 0.009 0.000 0.212 438 L C 2.775 179.513 176.870 -0.219 0.000 1.080 438 L CA 1.218 55.974 54.840 -0.139 0.000 0.754 438 L CB -1.390 40.680 42.059 0.018 0.000 0.893 438 L HN 0.354 nan 8.230 nan 0.000 0.433 439 A N -0.439 122.301 122.820 -0.133 0.000 1.902 439 A HA -0.141 4.185 4.320 0.009 0.000 0.217 439 A C 0.930 178.220 177.584 -0.491 0.000 1.181 439 A CA 1.437 53.349 52.037 -0.207 0.000 0.623 439 A CB -0.274 18.743 19.000 0.028 0.000 0.818 439 A HN 0.378 nan 8.150 nan 0.000 0.443 440 F N -0.732 119.112 119.950 -0.177 0.000 2.794 440 F HA 0.324 4.856 4.527 0.007 0.000 0.353 440 F C -2.766 172.852 175.800 -0.303 0.000 1.371 440 F CA -2.166 55.726 58.000 -0.181 0.000 1.173 440 F CB 1.315 40.259 39.000 -0.093 0.000 1.693 440 F HN -0.063 nan 8.300 nan 0.000 0.606 441 P HA 0.087 nan 4.420 nan 0.000 0.264 441 P C -0.313 176.860 177.300 -0.211 0.000 1.183 441 P CA 0.339 62.951 63.100 -0.813 0.000 0.763 441 P CB 0.971 32.213 31.700 -0.763 0.000 0.807 442 S N 2.365 118.091 115.700 0.043 0.000 2.541 442 S HA 0.555 5.030 4.470 0.009 0.000 0.271 442 S C -2.450 172.322 174.600 0.287 0.000 1.133 442 S CA -1.594 56.704 58.200 0.164 0.000 0.876 442 S CB 1.824 65.098 63.200 0.124 0.000 1.105 442 S HN 0.035 nan 8.310 nan 0.000 0.470 443 P HA -0.055 nan 4.420 nan 0.000 0.216 443 P C 0.885 178.233 177.300 0.080 0.000 1.150 443 P CA 1.353 64.520 63.100 0.111 0.000 0.837 443 P CB 0.067 31.802 31.700 0.057 0.000 0.786 444 E N 0.012 120.262 120.200 0.084 0.000 2.028 444 E HA -0.146 4.209 4.350 0.009 0.000 0.191 444 E C 1.915 178.555 176.600 0.067 0.000 0.988 444 E CA 1.295 57.729 56.400 0.056 0.000 0.799 444 E CB -0.672 29.058 29.700 0.050 0.000 0.755 444 E HN 0.232 nan 8.360 nan 0.000 0.447 445 K N 0.217 120.700 120.400 0.139 0.000 2.032 445 K HA -0.160 4.165 4.320 0.009 0.000 0.209 445 K C 2.137 178.758 176.600 0.034 0.000 1.048 445 K CA 1.153 57.541 56.287 0.167 0.000 0.927 445 K CB -0.319 32.401 32.500 0.366 0.000 0.712 445 K HN 0.022 nan 8.250 nan 0.000 0.441 446 L N 1.327 122.524 121.223 -0.044 0.000 2.042 446 L HA -0.153 4.192 4.340 0.009 0.000 0.210 446 L C 1.840 178.590 176.870 -0.201 0.000 1.076 446 L CA 1.574 56.188 54.840 -0.377 0.000 0.749 446 L CB -0.229 41.614 42.059 -0.360 0.000 0.893 446 L HN 0.169 nan 8.230 nan 0.000 0.432 447 L N -1.181 119.986 121.223 -0.094 0.000 2.362 447 L HA -0.138 4.208 4.340 0.009 0.000 0.219 447 L C 2.577 179.411 176.870 -0.059 0.000 1.134 447 L CA 0.634 55.430 54.840 -0.072 0.000 0.807 447 L CB -0.321 41.712 42.059 -0.043 0.000 0.927 447 L HN 0.257 nan 8.230 nan 0.000 0.447 448 R N -0.233 120.236 120.500 -0.051 0.000 2.093 448 R HA -0.038 4.308 4.340 0.009 0.000 0.224 448 R C 2.177 178.448 176.300 -0.049 0.000 1.101 448 R CA 0.861 56.941 56.100 -0.034 0.000 0.979 448 R CB -0.075 30.220 30.300 -0.008 0.000 0.877 448 R HN 0.269 nan 8.270 nan 0.000 0.441 449 L N -0.198 120.975 121.223 -0.083 0.000 2.265 449 L HA 0.013 4.358 4.340 0.009 0.000 0.215 449 L C 1.099 177.927 176.870 -0.071 0.000 1.117 449 L CA 0.714 55.502 54.840 -0.085 0.000 0.782 449 L CB -0.673 41.301 42.059 -0.142 0.000 0.914 449 L HN 0.463 nan 8.230 nan 0.000 0.441 450 G N -0.595 108.163 108.800 -0.070 0.000 2.631 450 G HA2 -0.180 3.786 3.960 0.009 0.000 0.504 450 G HA3 -0.180 3.786 3.960 0.009 0.000 0.504 450 G C -2.212 172.651 174.900 -0.062 0.000 1.306 450 G CA -0.262 44.805 45.100 -0.055 0.000 0.897 450 G HN -0.022 nan 8.290 nan 0.000 0.520 451 P HA -0.005 nan 4.420 nan 0.000 0.223 451 P C 1.472 178.744 177.300 -0.048 0.000 1.151 451 P CA 1.331 64.403 63.100 -0.045 0.000 0.787 451 P CB -0.047 31.634 31.700 -0.032 0.000 0.788 452 K N 0.807 121.180 120.400 -0.046 0.000 2.218 452 K HA -0.142 4.183 4.320 0.009 0.000 0.205 452 K C 2.358 178.921 176.600 -0.060 0.000 1.046 452 K CA 1.828 58.087 56.287 -0.045 0.000 0.933 452 K CB -0.662 31.814 32.500 -0.039 0.000 0.728 452 K HN 0.267 nan 8.250 nan 0.000 0.454 453 S N 0.921 116.570 115.700 -0.084 0.000 2.380 453 S HA -0.261 4.215 4.470 0.009 0.000 0.229 453 S C 2.038 176.574 174.600 -0.107 0.000 1.043 453 S CA 1.842 59.968 58.200 -0.123 0.000 1.038 453 S CB -0.606 62.482 63.200 -0.187 0.000 0.872 453 S HN 0.190 nan 8.310 nan 0.000 0.456 454 S N 1.927 117.577 115.700 -0.083 0.000 2.369 454 S HA -0.158 4.317 4.470 0.009 0.000 0.225 454 S C 2.217 176.784 174.600 -0.055 0.000 1.043 454 S CA 1.933 60.096 58.200 -0.061 0.000 1.074 454 S CB -1.081 62.095 63.200 -0.040 0.000 0.962 454 S HN 0.861 nan 8.310 nan 0.000 0.433 455 V N 0.115 119.999 119.914 -0.049 0.000 2.591 455 V HA 0.089 4.214 4.120 0.009 0.000 0.249 455 V C 1.976 178.045 176.094 -0.042 0.000 1.053 455 V CA 1.030 63.303 62.300 -0.045 0.000 1.068 455 V CB -1.039 30.761 31.823 -0.038 0.000 0.689 455 V HN 0.402 nan 8.190 nan 0.000 0.462 456 L N -0.271 120.927 121.223 -0.042 0.000 2.042 456 L HA -0.143 4.203 4.340 0.009 0.000 0.210 456 L C 2.677 179.532 176.870 -0.025 0.000 1.076 456 L CA 2.125 56.945 54.840 -0.033 0.000 0.749 456 L CB -0.485 41.553 42.059 -0.035 0.000 0.893 456 L HN 0.281 nan 8.230 nan 0.000 0.432 457 I N -0.338 120.213 120.570 -0.032 0.000 2.142 457 I HA -0.279 3.897 4.170 0.009 0.000 0.240 457 I C 2.788 178.896 176.117 -0.016 0.000 1.078 457 I CA 1.259 62.553 61.300 -0.009 0.000 1.343 457 I CB -0.424 37.569 38.000 -0.012 0.000 1.046 457 I HN 0.189 nan 8.210 nan 0.000 0.405 458 A N 0.003 122.800 122.820 -0.038 0.000 1.933 458 A HA -0.249 4.077 4.320 0.009 0.000 0.218 458 A C 2.236 179.784 177.584 -0.060 0.000 1.175 458 A CA 1.539 53.539 52.037 -0.061 0.000 0.628 458 A CB -0.594 18.358 19.000 -0.081 0.000 0.814 458 A HN 0.489 nan 8.150 nan 0.000 0.444 459 Q N -1.188 118.585 119.800 -0.045 0.000 2.172 459 Q HA -0.154 4.192 4.340 0.009 0.000 0.200 459 Q C 2.161 178.145 176.000 -0.027 0.000 0.964 459 Q CA 1.329 57.110 55.803 -0.038 0.000 0.855 459 Q CB -0.083 28.637 28.738 -0.030 0.000 0.918 459 Q HN 0.786 nan 8.270 nan 0.000 0.444 460 Q N 0.509 120.299 119.800 -0.017 0.000 2.311 460 Q HA -0.045 4.301 4.340 0.009 0.000 0.203 460 Q C 0.278 176.276 176.000 -0.003 0.000 0.954 460 Q CA 0.802 56.602 55.803 -0.004 0.000 0.885 460 Q CB 0.494 29.238 28.738 0.009 0.000 0.963 460 Q HN 0.234 nan 8.270 nan 0.000 0.471 461 T N -1.330 113.217 114.554 -0.011 0.000 2.799 461 T HA 0.095 4.450 4.350 0.009 0.000 0.286 461 T C -0.298 174.389 174.700 -0.021 0.000 0.973 461 T CA -0.934 61.160 62.100 -0.009 0.000 1.035 461 T CB 1.380 70.246 68.868 -0.004 0.000 0.932 461 T HN -0.061 nan 8.240 nan 0.000 0.469 462 D N 3.079 123.476 120.400 -0.006 0.000 2.429 462 D HA 0.022 4.667 4.640 0.009 0.000 0.253 462 D C 1.185 177.482 176.300 -0.004 0.000 1.294 462 D CA 0.224 54.222 54.000 -0.003 0.000 1.063 462 D CB 0.183 40.990 40.800 0.012 0.000 1.096 462 D HN 0.695 nan 8.370 nan 0.000 0.516 463 T N 1.016 115.542 114.554 -0.047 0.000 3.227 463 T HA -0.082 4.273 4.350 0.009 0.000 0.257 463 T C 1.542 176.227 174.700 -0.025 0.000 1.162 463 T CA 1.093 63.128 62.100 -0.109 0.000 1.051 463 T CB -0.194 68.539 68.868 -0.226 0.000 0.953 463 T HN 0.370 nan 8.240 nan 0.000 0.535 464 S N -0.731 114.997 115.700 0.048 0.000 2.548 464 S HA 0.123 4.599 4.470 0.009 0.000 0.215 464 S C 0.337 175.031 174.600 0.156 0.000 0.976 464 S CA -0.421 57.846 58.200 0.112 0.000 0.908 464 S CB 0.119 63.354 63.200 0.059 0.000 0.781 464 S HN 0.436 nan 8.310 nan 0.000 0.519 465 D N 1.862 122.352 120.400 0.150 0.000 2.440 465 D HA 0.458 5.103 4.640 0.009 0.000 0.239 465 D C -2.147 174.271 176.300 0.197 0.000 1.084 465 D CA -2.500 51.577 54.000 0.128 0.000 0.843 465 D CB 1.989 42.834 40.800 0.076 0.000 1.097 465 D HN -0.098 nan 8.370 nan 0.000 0.531 466 P HA -0.134 nan 4.420 nan 0.000 0.216 466 P C 1.059 178.498 177.300 0.232 0.000 1.150 466 P CA 0.876 64.132 63.100 0.261 0.000 0.837 466 P CB 0.461 32.178 31.700 0.028 0.000 0.786 467 E N 0.483 120.756 120.200 0.122 0.000 2.051 467 E HA -0.201 4.155 4.350 0.009 0.000 0.192 467 E C 1.823 178.466 176.600 0.072 0.000 0.991 467 E CA 1.617 58.069 56.400 0.087 0.000 0.799 467 E CB -0.518 29.225 29.700 0.071 0.000 0.748 467 E HN 0.077 nan 8.360 nan 0.000 0.449 468 K N -0.511 119.939 120.400 0.083 0.000 2.097 468 K HA -0.087 4.238 4.320 0.009 0.000 0.206 468 K C 2.073 178.730 176.600 0.095 0.000 1.049 468 K CA 1.298 57.623 56.287 0.063 0.000 0.933 468 K CB -0.028 32.503 32.500 0.052 0.000 0.717 468 K HN 0.048 nan 8.250 nan 0.000 0.442 469 V N 0.771 120.785 119.914 0.168 0.000 2.427 469 V HA -0.192 3.933 4.120 0.009 0.000 0.248 469 V C 2.196 178.501 176.094 0.353 0.000 1.051 469 V CA 1.301 63.726 62.300 0.208 0.000 1.048 469 V CB -0.233 31.691 31.823 0.169 0.000 0.666 469 V HN 0.072 nan 8.190 nan 0.000 0.456 470 V N -0.203 119.910 119.914 0.332 0.000 2.332 470 V HA -0.274 3.852 4.120 0.009 0.000 0.248 470 V C 2.680 178.828 176.094 0.089 0.000 1.055 470 V CA 2.382 64.772 62.300 0.150 0.000 1.038 470 V CB -0.663 31.099 31.823 -0.102 0.000 0.651 470 V HN 0.629 nan 8.190 nan 0.000 0.450 471 S N -0.133 115.569 115.700 0.003 0.000 2.343 471 S HA -0.220 4.255 4.470 0.009 0.000 0.219 471 S C 2.194 176.812 174.600 0.029 0.000 1.033 471 S CA 1.812 59.979 58.200 -0.055 0.000 1.014 471 S CB -0.429 62.733 63.200 -0.063 0.000 0.915 471 S HN 0.620 nan 8.310 nan 0.000 0.435 472 A N 0.800 123.669 122.820 0.082 0.000 1.892 472 A HA -0.082 4.243 4.320 0.009 0.000 0.218 472 A C 2.044 179.715 177.584 0.144 0.000 1.188 472 A CA 1.919 54.016 52.037 0.100 0.000 0.631 472 A CB -1.315 17.745 19.000 0.099 0.000 0.822 472 A HN 0.707 nan 8.150 nan 0.000 0.447 473 F N 0.532 120.533 119.950 0.084 0.000 2.065 473 F HA -0.222 4.309 4.527 0.007 0.000 0.298 473 F C 1.984 177.830 175.800 0.077 0.000 1.112 473 F CA 2.166 60.239 58.000 0.120 0.000 1.212 473 F CB -0.259 38.878 39.000 0.228 0.000 0.975 473 F HN 0.165 nan 8.300 nan 0.000 0.476 474 L N -0.010 121.304 121.223 0.152 0.000 2.056 474 L HA -0.212 4.134 4.340 0.009 0.000 0.207 474 L C 2.478 179.312 176.870 -0.060 0.000 1.078 474 L CA 1.493 56.344 54.840 0.018 0.000 0.749 474 L CB -0.767 41.327 42.059 0.059 0.000 0.901 474 L HN 0.075 nan 8.230 nan 0.000 0.433 475 K N -0.200 120.173 120.400 -0.044 0.000 2.020 475 K HA -0.201 4.124 4.320 0.009 0.000 0.212 475 K C 2.047 178.630 176.600 -0.028 0.000 1.050 475 K CA 1.663 57.902 56.287 -0.080 0.000 0.929 475 K CB -0.443 32.002 32.500 -0.092 0.000 0.714 475 K HN 0.064 nan 8.250 nan 0.000 0.443 476 V N 1.510 121.456 119.914 0.053 0.000 2.295 476 V HA -0.248 3.878 4.120 0.009 0.000 0.246 476 V C 2.342 178.459 176.094 0.038 0.000 1.049 476 V CA 2.265 64.655 62.300 0.151 0.000 1.024 476 V CB -0.463 31.405 31.823 0.076 0.000 0.648 476 V HN 0.469 nan 8.190 nan 0.000 0.447 477 S N 0.491 116.102 115.700 -0.148 0.000 2.481 477 S HA -0.121 4.354 4.470 0.009 0.000 0.231 477 S C 1.961 176.543 174.600 -0.031 0.000 0.996 477 S CA 1.077 59.176 58.200 -0.169 0.000 0.942 477 S CB -0.477 62.431 63.200 -0.488 0.000 0.768 477 S HN 0.725 nan 8.310 nan 0.000 0.520 478 S N 1.722 117.413 115.700 -0.014 0.000 2.474 478 S HA -0.012 4.463 4.470 0.009 0.000 0.235 478 S C 1.548 176.199 174.600 0.084 0.000 0.997 478 S CA 0.573 58.789 58.200 0.027 0.000 0.949 478 S CB -0.724 62.469 63.200 -0.011 0.000 0.766 478 S HN 0.952 nan 8.310 nan 0.000 0.517 479 V N -1.880 118.105 119.914 0.119 0.000 3.444 479 V HA 0.486 4.611 4.120 0.009 0.000 0.308 479 V C 0.230 176.412 176.094 0.146 0.000 1.371 479 V CA -1.027 61.358 62.300 0.143 0.000 1.141 479 V CB -1.455 30.484 31.823 0.193 0.000 1.037 479 V HN 0.360 nan 8.190 nan 0.000 0.433 480 F N 2.389 122.346 119.950 0.012 0.000 2.529 480 F HA 0.486 5.016 4.527 0.005 0.000 0.365 480 F C 0.449 176.286 175.800 0.063 0.000 1.102 480 F CA 0.484 58.476 58.000 -0.012 0.000 1.271 480 F CB 0.335 39.270 39.000 -0.109 0.000 1.120 480 F HN 0.121 nan 8.300 nan 0.000 0.579 481 K N 3.889 124.108 120.400 -0.302 0.000 2.527 481 K HA 0.172 4.498 4.320 0.009 0.000 0.260 481 K C -1.682 174.788 176.600 -0.216 0.000 0.937 481 K CA -0.999 55.260 56.287 -0.047 0.000 0.826 481 K CB 1.494 33.980 32.500 -0.023 0.000 1.359 481 K HN 0.427 nan 8.250 nan 0.000 0.434 482 D N 3.378 123.828 120.400 0.084 0.000 2.367 482 D HA 0.052 4.698 4.640 0.009 0.000 0.255 482 D C -0.645 175.644 176.300 -0.018 0.000 1.300 482 D CA 0.968 55.008 54.000 0.067 0.000 0.959 482 D CB 0.377 41.283 40.800 0.178 0.000 1.064 482 D HN 0.297 nan 8.370 nan 0.000 0.509 483 E N 0.719 120.862 120.200 -0.094 0.000 2.879 483 E HA 0.187 4.543 4.350 0.009 0.000 0.345 483 E C 0.045 176.577 176.600 -0.113 0.000 0.955 483 E CA -0.371 55.981 56.400 -0.081 0.000 0.801 483 E CB 1.242 30.896 29.700 -0.075 0.000 1.324 483 E HN 0.189 nan 8.360 nan 0.000 0.417 484 A N 2.696 125.473 122.820 -0.071 0.000 1.869 484 A HA -0.271 4.054 4.320 0.009 0.000 0.218 484 A C 1.934 179.467 177.584 -0.086 0.000 1.203 484 A CA 3.088 55.085 52.037 -0.067 0.000 0.638 484 A CB -1.021 17.957 19.000 -0.037 0.000 0.831 484 A HN 0.733 nan 8.150 nan 0.000 0.450 485 T N -2.636 111.872 114.554 -0.076 0.000 2.777 485 T HA -0.078 4.277 4.350 0.009 0.000 0.266 485 T C 1.699 176.337 174.700 -0.103 0.000 1.040 485 T CA 1.566 63.621 62.100 -0.075 0.000 1.141 485 T CB -0.835 67.999 68.868 -0.056 0.000 0.868 485 T HN 0.113 nan 8.240 nan 0.000 0.444 486 V N 1.770 121.609 119.914 -0.125 0.000 2.307 486 V HA -0.072 4.053 4.120 0.009 0.000 0.245 486 V C 2.956 178.899 176.094 -0.252 0.000 1.045 486 V CA 1.906 64.112 62.300 -0.157 0.000 1.024 486 V CB -0.850 30.887 31.823 -0.144 0.000 0.651 486 V HN 0.452 nan 8.190 nan 0.000 0.449 487 R N 0.054 120.342 120.500 -0.354 0.000 2.080 487 R HA -0.242 4.103 4.340 0.009 0.000 0.236 487 R C 2.414 178.568 176.300 -0.243 0.000 1.137 487 R CA 2.480 58.287 56.100 -0.489 0.000 0.943 487 R CB -0.374 29.670 30.300 -0.427 0.000 0.846 487 R HN 0.534 nan 8.270 nan 0.000 0.431 488 M N 0.072 119.576 119.600 -0.160 0.000 2.108 488 M HA -0.158 4.327 4.480 0.009 0.000 0.261 488 M C 2.124 178.362 176.300 -0.103 0.000 1.066 488 M CA 2.213 57.447 55.300 -0.109 0.000 1.107 488 M CB -0.145 32.413 32.600 -0.071 0.000 1.356 488 M HN 0.297 nan 8.290 nan 0.000 0.406 489 A N -0.273 122.481 122.820 -0.109 0.000 1.877 489 A HA -0.107 4.218 4.320 0.009 0.000 0.216 489 A C 2.062 179.591 177.584 -0.091 0.000 1.186 489 A CA 1.927 53.904 52.037 -0.100 0.000 0.620 489 A CB -1.195 17.737 19.000 -0.112 0.000 0.822 489 A HN 0.432 nan 8.150 nan 0.000 0.443 490 V N 0.075 119.937 119.914 -0.086 0.000 2.287 490 V HA -0.337 3.788 4.120 0.009 0.000 0.248 490 V C 2.641 178.725 176.094 -0.017 0.000 1.053 490 V CA 2.340 64.625 62.300 -0.025 0.000 1.027 490 V CB -0.967 30.888 31.823 0.053 0.000 0.646 490 V HN 0.651 nan 8.190 nan 0.000 0.447 491 Q N -0.663 119.097 119.800 -0.065 0.000 2.170 491 Q HA -0.220 4.125 4.340 0.009 0.000 0.203 491 Q C 1.952 177.933 176.000 -0.032 0.000 0.976 491 Q CA 1.598 57.302 55.803 -0.166 0.000 0.858 491 Q CB -0.197 28.187 28.738 -0.591 0.000 0.907 491 Q HN 0.619 nan 8.270 nan 0.000 0.433 492 D N 0.260 120.642 120.400 -0.030 0.000 2.149 492 D HA -0.066 4.580 4.640 0.009 0.000 0.201 492 D C 1.666 177.974 176.300 0.014 0.000 0.972 492 D CA 1.113 55.121 54.000 0.014 0.000 0.835 492 D CB -0.100 40.690 40.800 -0.016 0.000 0.966 492 D HN 0.240 nan 8.370 nan 0.000 0.476 493 A N 0.506 123.318 122.820 -0.013 0.000 1.828 493 A HA -0.148 4.178 4.320 0.009 0.000 0.215 493 A C 2.478 180.076 177.584 0.023 0.000 1.203 493 A CA 1.543 53.569 52.037 -0.017 0.000 0.614 493 A CB -1.048 17.930 19.000 -0.038 0.000 0.844 493 A HN 0.088 nan 8.150 nan 0.000 0.445 494 V N 1.049 120.999 119.914 0.060 0.000 2.280 494 V HA -0.397 3.728 4.120 0.009 0.000 0.258 494 V C 2.260 178.451 176.094 0.161 0.000 1.081 494 V CA 2.687 65.080 62.300 0.155 0.000 1.070 494 V CB -1.053 30.904 31.823 0.222 0.000 0.666 494 V HN 0.570 nan 8.190 nan 0.000 0.450 495 D N -0.126 120.385 120.400 0.184 0.000 2.097 495 D HA -0.088 4.558 4.640 0.009 0.000 0.197 495 D C 2.235 178.452 176.300 -0.138 0.000 0.984 495 D CA 1.681 55.756 54.000 0.125 0.000 0.826 495 D CB -0.550 40.444 40.800 0.323 0.000 0.973 495 D HN 0.471 nan 8.370 nan 0.000 0.460 496 A N 0.805 123.588 122.820 -0.060 0.000 1.908 496 A HA -0.160 4.166 4.320 0.009 0.000 0.218 496 A C 2.139 179.626 177.584 -0.161 0.000 1.181 496 A CA 1.262 53.239 52.037 -0.099 0.000 0.627 496 A CB -0.796 18.170 19.000 -0.057 0.000 0.818 496 A HN 0.246 nan 8.150 nan 0.000 0.445 497 L N -0.879 120.263 121.223 -0.134 0.000 1.961 497 L HA -0.160 4.185 4.340 0.009 0.000 0.210 497 L C 2.374 179.049 176.870 -0.325 0.000 1.072 497 L CA 2.363 57.101 54.840 -0.169 0.000 0.749 497 L CB -0.592 41.427 42.059 -0.066 0.000 0.889 497 L HN 0.306 nan 8.230 nan 0.000 0.432 498 M N -0.763 118.633 119.600 -0.340 0.000 2.159 498 M HA -0.210 4.275 4.480 0.009 0.000 0.263 498 M C 2.349 178.261 176.300 -0.647 0.000 1.063 498 M CA 1.675 56.648 55.300 -0.545 0.000 1.110 498 M CB -1.424 31.071 32.600 -0.174 0.000 1.374 498 M HN 0.526 nan 8.290 nan 0.000 0.411 499 Q N 0.511 119.835 119.800 -0.794 0.000 2.096 499 Q HA -0.225 4.121 4.340 0.009 0.000 0.204 499 Q C 2.111 177.927 176.000 -0.306 0.000 0.982 499 Q CA 1.975 57.432 55.803 -0.577 0.000 0.850 499 Q CB -0.011 28.436 28.738 -0.484 0.000 0.901 499 Q HN 0.468 nan 8.270 nan 0.000 0.422 500 K N -0.606 119.599 120.400 -0.325 0.000 2.057 500 K HA -0.156 4.170 4.320 0.009 0.000 0.207 500 K C 1.848 178.216 176.600 -0.386 0.000 1.049 500 K CA 1.149 57.272 56.287 -0.274 0.000 0.931 500 K CB -0.202 32.156 32.500 -0.236 0.000 0.714 500 K HN 0.285 nan 8.250 nan 0.000 0.440 501 A N 0.717 123.136 122.820 -0.668 0.000 1.832 501 A HA -0.106 4.219 4.320 0.009 0.000 0.214 501 A C 1.834 178.856 177.584 -0.937 0.000 1.200 501 A CA 1.345 52.649 52.037 -1.221 0.000 0.610 501 A CB -0.978 16.785 19.000 -2.063 0.000 0.842 501 A HN 0.345 nan 8.150 nan 0.000 0.444 502 F N 0.199 119.841 119.950 -0.513 0.000 2.373 502 F HA -0.127 4.405 4.527 0.007 0.000 0.300 502 F C 1.970 177.730 175.800 -0.067 0.000 1.080 502 F CA 1.391 59.313 58.000 -0.129 0.000 1.417 502 F CB -0.849 38.122 39.000 -0.049 0.000 1.070 502 F HN 0.332 nan 8.300 nan 0.000 0.546 503 N N -0.970 117.736 118.700 0.010 0.000 2.353 503 N HA -0.025 4.720 4.740 0.009 0.000 0.185 503 N C 0.431 175.940 175.510 -0.001 0.000 1.098 503 N CA 0.000 53.057 53.050 0.012 0.000 0.872 503 N CB 0.187 38.658 38.487 -0.027 0.000 0.970 503 N HN 0.017 nan 8.380 nan 0.000 0.467 504 S N -0.665 115.021 115.700 -0.023 0.000 2.537 504 S HA 0.132 4.607 4.470 0.009 0.000 0.275 504 S C 1.241 175.892 174.600 0.085 0.000 1.272 504 S CA -0.527 57.681 58.200 0.013 0.000 1.050 504 S CB 1.002 64.192 63.200 -0.017 0.000 0.961 504 S HN 0.340 nan 8.310 nan 0.000 0.496 505 S N 3.308 119.044 115.700 0.060 0.000 2.522 505 S HA -0.010 4.465 4.470 0.009 0.000 0.227 505 S C 1.280 175.921 174.600 0.067 0.000 0.986 505 S CA 0.568 58.804 58.200 0.061 0.000 0.929 505 S CB -0.238 62.984 63.200 0.037 0.000 0.769 505 S HN 0.648 nan 8.310 nan 0.000 0.529 506 S N 0.631 116.379 115.700 0.080 0.000 2.548 506 S HA 0.302 4.777 4.470 0.009 0.000 0.215 506 S C -0.017 174.647 174.600 0.107 0.000 0.976 506 S CA -0.516 57.727 58.200 0.072 0.000 0.908 506 S CB -0.362 62.874 63.200 0.059 0.000 0.781 506 S HN 0.586 nan 8.310 nan 0.000 0.519 507 F N 4.324 124.257 119.950 -0.028 0.000 2.404 507 F HA 0.381 4.913 4.527 0.008 0.000 0.359 507 F C 0.163 175.954 175.800 -0.015 0.000 1.134 507 F CA -1.393 56.580 58.000 -0.045 0.000 1.160 507 F CB 0.174 39.111 39.000 -0.106 0.000 1.186 507 F HN -0.065 nan 8.300 nan 0.000 0.526 508 N N 3.767 122.181 118.700 -0.476 0.000 2.402 508 N HA -0.035 4.710 4.740 0.009 0.000 0.259 508 N C 0.946 176.012 175.510 -0.740 0.000 1.167 508 N CA 0.480 53.274 53.050 -0.426 0.000 0.949 508 N CB 1.012 39.351 38.487 -0.247 0.000 1.212 508 N HN 0.762 nan 8.380 nan 0.000 0.493 509 S N 3.316 118.731 115.700 -0.475 0.000 2.402 509 S HA -0.118 4.357 4.470 0.009 0.000 0.229 509 S C 1.432 176.021 174.600 -0.018 0.000 1.021 509 S CA 0.742 58.806 58.200 -0.226 0.000 0.974 509 S CB -0.166 63.201 63.200 0.278 0.000 0.800 509 S HN 0.530 nan 8.310 nan 0.000 0.484 510 N N 1.798 120.471 118.700 -0.046 0.000 2.104 510 N HA -0.067 4.678 4.740 0.009 0.000 0.190 510 N C 1.679 177.172 175.510 -0.029 0.000 1.024 510 N CA 2.021 55.066 53.050 -0.008 0.000 0.853 510 N CB -0.809 37.667 38.487 -0.018 0.000 1.008 510 N HN 0.491 nan 8.380 nan 0.000 0.424 511 T N -0.113 114.388 114.554 -0.088 0.000 2.904 511 T HA -0.051 4.304 4.350 0.009 0.000 0.267 511 T C 1.510 176.175 174.700 -0.058 0.000 1.059 511 T CA 0.451 62.500 62.100 -0.084 0.000 1.137 511 T CB -0.379 68.427 68.868 -0.105 0.000 0.879 511 T HN 0.233 nan 8.240 nan 0.000 0.467 512 F N 2.010 121.824 119.950 -0.226 0.000 2.069 512 F HA -0.045 4.487 4.527 0.009 0.000 0.298 512 F C 1.897 177.668 175.800 -0.048 0.000 1.113 512 F CA 1.190 59.117 58.000 -0.122 0.000 1.214 512 F CB -0.504 38.443 39.000 -0.088 0.000 0.978 512 F HN 0.021 nan 8.300 nan 0.000 0.474 513 L N -0.302 120.903 121.223 -0.030 0.000 2.012 513 L HA -0.255 4.091 4.340 0.009 0.000 0.210 513 L C 2.378 179.141 176.870 -0.178 0.000 1.073 513 L CA 1.990 56.766 54.840 -0.106 0.000 0.748 513 L CB -1.207 40.908 42.059 0.094 0.000 0.891 513 L HN 0.220 nan 8.230 nan 0.000 0.431 514 T N -0.966 113.510 114.554 -0.130 0.000 2.708 514 T HA -0.146 4.210 4.350 0.009 0.000 0.266 514 T C 2.019 176.614 174.700 -0.175 0.000 1.037 514 T CA 0.975 62.980 62.100 -0.158 0.000 1.146 514 T CB -0.124 68.676 68.868 -0.113 0.000 0.865 514 T HN 0.182 nan 8.240 nan 0.000 0.435 515 R N 0.698 121.105 120.500 -0.155 0.000 2.115 515 R HA 0.163 4.509 4.340 0.009 0.000 0.226 515 R C 2.314 178.578 176.300 -0.061 0.000 1.100 515 R CA 0.474 56.524 56.100 -0.082 0.000 0.980 515 R CB -1.222 29.071 30.300 -0.011 0.000 0.875 515 R HN 0.321 nan 8.270 nan 0.000 0.445 516 L N 0.868 121.920 121.223 -0.286 0.000 2.017 516 L HA -0.085 4.261 4.340 0.009 0.000 0.208 516 L C 2.029 178.813 176.870 -0.144 0.000 1.073 516 L CA 1.655 56.307 54.840 -0.312 0.000 0.745 516 L CB -0.515 41.149 42.059 -0.659 0.000 0.894 516 L HN 0.062 nan 8.230 nan 0.000 0.432 517 L N -1.817 119.299 121.223 -0.178 0.000 2.217 517 L HA -0.128 4.217 4.340 0.009 0.000 0.211 517 L C 2.347 179.126 176.870 -0.151 0.000 1.107 517 L CA 0.445 55.192 54.840 -0.155 0.000 0.783 517 L CB -0.494 41.427 42.059 -0.231 0.000 0.919 517 L HN 0.103 nan 8.230 nan 0.000 0.442 518 V N -0.921 118.888 119.914 -0.175 0.000 2.427 518 V HA -0.277 3.848 4.120 0.009 0.000 0.248 518 V C 2.413 178.382 176.094 -0.209 0.000 1.051 518 V CA 1.555 63.729 62.300 -0.210 0.000 1.048 518 V CB -0.711 30.960 31.823 -0.255 0.000 0.666 518 V HN 0.478 nan 8.190 nan 0.000 0.456 519 H N -1.033 117.979 119.070 -0.097 0.000 2.470 519 H HA 0.131 4.691 4.556 0.007 0.000 0.289 519 H C 2.152 177.456 175.328 -0.041 0.000 1.033 519 H CA 1.141 57.152 56.048 -0.062 0.000 1.331 519 H CB 0.123 29.852 29.762 -0.056 0.000 1.414 519 H HN 0.386 nan 8.280 nan 0.000 0.545 520 M N -0.591 119.043 119.600 0.057 0.000 2.618 520 M HA 0.091 4.576 4.480 0.009 0.000 0.240 520 M C 1.057 177.358 176.300 0.002 0.000 1.123 520 M CA 0.611 55.932 55.300 0.034 0.000 1.060 520 M CB 0.617 33.231 32.600 0.024 0.000 1.535 520 M HN 0.309 nan 8.290 nan 0.000 0.507 521 G N 1.224 110.005 108.800 -0.031 0.000 2.198 521 G HA2 -0.239 3.727 3.960 0.009 0.000 0.257 521 G HA3 -0.239 3.727 3.960 0.009 0.000 0.257 521 G C 0.350 175.222 174.900 -0.046 0.000 1.042 521 G CA -0.096 44.977 45.100 -0.044 0.000 0.791 521 G HN 0.507 nan 8.290 nan 0.000 0.502 522 L N -1.762 119.421 121.223 -0.068 0.000 2.693 522 L HA 0.568 4.914 4.340 0.009 0.000 0.235 522 L C 0.562 177.353 176.870 -0.132 0.000 1.127 522 L CA -0.045 54.757 54.840 -0.063 0.000 0.914 522 L CB 0.437 42.474 42.059 -0.037 0.000 1.193 522 L HN 0.251 nan 8.230 nan 0.000 0.502 523 L N -0.354 120.762 121.223 -0.178 0.000 2.424 523 L HA 0.423 4.768 4.340 0.009 0.000 0.258 523 L C -0.567 176.201 176.870 -0.170 0.000 0.995 523 L CA -0.442 54.253 54.840 -0.241 0.000 0.821 523 L CB 2.082 43.910 42.059 -0.385 0.000 1.383 523 L HN -0.117 nan 8.230 nan 0.000 0.410 524 K N 0.981 121.296 120.400 -0.142 0.000 2.168 524 K HA 0.713 5.038 4.320 0.009 0.000 0.258 524 K C -0.661 175.867 176.600 -0.120 0.000 1.010 524 K CA -0.281 55.942 56.287 -0.107 0.000 0.929 524 K CB 1.170 33.627 32.500 -0.073 0.000 0.998 524 K HN 0.711 nan 8.250 nan 0.000 0.479 525 S N -0.334 115.304 115.700 -0.104 0.000 2.537 525 S HA 0.190 4.665 4.470 0.009 0.000 0.271 525 S C 0.259 174.811 174.600 -0.079 0.000 1.148 525 S CA -0.930 57.209 58.200 -0.103 0.000 0.868 525 S CB 1.620 64.738 63.200 -0.138 0.000 1.115 525 S HN 0.564 nan 8.310 nan 0.000 0.461 526 E N 1.285 121.446 120.200 -0.065 0.000 2.150 526 E HA -0.056 4.299 4.350 0.009 0.000 0.193 526 E C 0.180 176.750 176.600 -0.049 0.000 0.985 526 E CA 1.104 57.474 56.400 -0.049 0.000 0.814 526 E CB -0.165 29.511 29.700 -0.039 0.000 0.752 526 E HN 0.872 nan 8.360 nan 0.000 0.466 527 D N 0.855 121.219 120.400 -0.060 0.000 2.210 527 D HA 0.115 4.760 4.640 0.009 0.000 0.249 527 D C -0.051 176.206 176.300 -0.072 0.000 1.062 527 D CA -0.356 53.610 54.000 -0.057 0.000 0.891 527 D CB 1.556 42.325 40.800 -0.051 0.000 1.186 527 D HN -0.294 nan 8.370 nan 0.000 0.432 528 K N 0.771 121.138 120.400 -0.055 0.000 2.326 528 K HA 0.290 4.616 4.320 0.009 0.000 0.275 528 K C -0.254 176.305 176.600 -0.069 0.000 1.018 528 K CA -0.515 55.737 56.287 -0.057 0.000 0.962 528 K CB 0.982 33.461 32.500 -0.036 0.000 0.953 528 K HN 0.498 nan 8.250 nan 0.000 0.475 529 V N 0.480 120.342 119.914 -0.087 0.000 2.962 529 V HA 0.352 4.477 4.120 0.009 0.000 0.313 529 V C 0.407 176.480 176.094 -0.034 0.000 1.099 529 V CA -0.993 61.252 62.300 -0.091 0.000 0.971 529 V CB 1.856 33.514 31.823 -0.275 0.000 1.028 529 V HN 0.594 nan 8.190 nan 0.000 0.430 530 K N 2.646 123.059 120.400 0.021 0.000 2.520 530 K HA 0.305 4.630 4.320 0.009 0.000 0.197 530 K C 1.025 177.642 176.600 0.028 0.000 1.043 530 K CA 1.098 57.403 56.287 0.030 0.000 0.944 530 K CB -1.140 31.387 32.500 0.044 0.000 0.770 530 K HN 1.682 nan 8.250 nan 0.000 0.480 531 A N 1.485 124.319 122.820 0.023 0.000 1.613 531 A HA -0.199 4.126 4.320 0.009 0.000 0.217 531 A C 0.492 178.094 177.584 0.030 0.000 1.219 531 A CA 0.632 52.679 52.037 0.016 0.000 0.709 531 A CB -1.934 17.059 19.000 -0.010 0.000 1.177 531 A HN 0.518 nan 8.150 nan 0.000 0.230 532 I N -0.422 120.177 120.570 0.048 0.000 3.045 532 I HA 0.337 4.512 4.170 0.009 0.000 0.288 532 I C 1.069 177.206 176.117 0.035 0.000 1.238 532 I CA 0.369 61.694 61.300 0.041 0.000 1.396 532 I CB 0.930 38.959 38.000 0.048 0.000 1.355 532 I HN 0.756 nan 8.210 nan 0.000 0.601 533 A N 3.766 126.607 122.820 0.034 0.000 2.115 533 A HA 0.130 4.455 4.320 0.009 0.000 0.211 533 A C 0.710 178.320 177.584 0.043 0.000 1.169 533 A CA 0.444 52.501 52.037 0.034 0.000 0.787 533 A CB -0.408 18.610 19.000 0.031 0.000 0.858 533 A HN 0.865 nan 8.150 nan 0.000 0.474 534 N N -0.381 118.351 118.700 0.053 0.000 2.410 534 N HA 0.485 5.230 4.740 0.009 0.000 0.287 534 N C -0.098 175.459 175.510 0.079 0.000 1.044 534 N CA -0.435 52.659 53.050 0.073 0.000 0.881 534 N CB 1.223 39.761 38.487 0.086 0.000 1.405 534 N HN 0.026 nan 8.380 nan 0.000 0.490 535 L N 2.623 123.898 121.223 0.086 0.000 2.585 535 L HA 0.140 4.485 4.340 0.009 0.000 0.226 535 L C 1.335 178.244 176.870 0.066 0.000 1.113 535 L CA -0.104 54.775 54.840 0.065 0.000 0.876 535 L CB -0.393 41.697 42.059 0.051 0.000 1.072 535 L HN 0.573 nan 8.230 nan 0.000 0.468 536 Y N 1.951 122.240 120.300 -0.018 0.000 2.053 536 Y HA -0.262 4.311 4.550 0.038 0.000 0.277 536 Y C 2.293 178.102 175.900 -0.151 0.000 1.159 536 Y CA 1.667 59.738 58.100 -0.047 0.000 1.125 536 Y CB -0.784 37.699 38.460 0.039 0.000 0.969 536 Y HN 0.086 nan 8.280 nan 0.000 0.492 537 G N 0.008 108.689 108.800 -0.198 0.000 2.587 537 G HA2 -0.279 3.687 3.960 0.009 0.000 0.217 537 G HA3 -0.279 3.687 3.960 0.009 0.000 0.217 537 G C -0.422 174.231 174.900 -0.411 0.000 1.240 537 G CA 1.359 46.243 45.100 -0.359 0.000 0.794 537 G HN 0.370 nan 8.290 nan 0.000 0.580 538 P HA -0.142 nan 4.420 nan 0.000 0.217 538 P C 2.130 179.387 177.300 -0.072 0.000 1.158 538 P CA 1.061 64.120 63.100 -0.069 0.000 0.887 538 P CB -0.200 31.528 31.700 0.047 0.000 0.792 539 L N -2.478 118.653 121.223 -0.155 0.000 2.083 539 L HA -0.165 4.181 4.340 0.009 0.000 0.209 539 L C 2.455 179.140 176.870 -0.307 0.000 1.083 539 L CA 1.255 55.990 54.840 -0.175 0.000 0.752 539 L CB -0.678 41.287 42.059 -0.157 0.000 0.899 539 L HN 0.025 nan 8.230 nan 0.000 0.433 540 M N -0.675 118.576 119.600 -0.582 0.000 2.132 540 M HA -0.109 4.376 4.480 0.009 0.000 0.263 540 M C 2.609 178.638 176.300 -0.452 0.000 1.065 540 M CA 1.776 56.632 55.300 -0.739 0.000 1.122 540 M CB -1.315 30.320 32.600 -1.609 0.000 1.365 540 M HN 0.252 nan 8.290 nan 0.000 0.411 541 A N 0.585 123.169 122.820 -0.393 0.000 1.883 541 A HA -0.158 4.167 4.320 0.009 0.000 0.217 541 A C 2.356 180.047 177.584 0.178 0.000 1.186 541 A CA 1.444 53.435 52.037 -0.076 0.000 0.624 541 A CB -1.057 17.815 19.000 -0.214 0.000 0.822 541 A HN 0.445 nan 8.150 nan 0.000 0.444 542 L N -0.462 120.883 121.223 0.203 0.000 2.012 542 L HA -0.262 4.084 4.340 0.009 0.000 0.210 542 L C 2.566 179.420 176.870 -0.027 0.000 1.073 542 L CA 1.857 56.783 54.840 0.144 0.000 0.748 542 L CB -0.544 41.565 42.059 0.084 0.000 0.891 542 L HN 0.581 nan 8.230 nan 0.000 0.431 543 N N -0.610 118.042 118.700 -0.080 0.000 2.137 543 N HA -0.296 4.450 4.740 0.009 0.000 0.190 543 N C 1.856 177.328 175.510 -0.063 0.000 1.017 543 N CA 1.764 54.745 53.050 -0.114 0.000 0.859 543 N CB -0.082 38.316 38.487 -0.149 0.000 1.002 543 N HN 0.392 nan 8.380 nan 0.000 0.428 544 H N -0.794 118.232 119.070 -0.074 0.000 2.403 544 H HA 0.144 4.705 4.556 0.008 0.000 0.298 544 H C 2.169 177.470 175.328 -0.046 0.000 1.059 544 H CA 1.427 57.459 56.048 -0.026 0.000 1.363 544 H CB -0.151 29.639 29.762 0.046 0.000 1.410 544 H HN 0.196 nan 8.280 nan 0.000 0.528 545 M N -0.303 119.282 119.600 -0.025 0.000 2.077 545 M HA -0.143 4.343 4.480 0.009 0.000 0.261 545 M C 1.885 177.906 176.300 -0.465 0.000 1.070 545 M CA 1.474 56.748 55.300 -0.044 0.000 1.125 545 M CB -0.105 32.645 32.600 0.249 0.000 1.339 545 M HN 0.271 nan 8.290 nan 0.000 0.409 546 V N 0.600 120.095 119.914 -0.698 0.000 2.453 546 V HA -0.322 3.803 4.120 0.009 0.000 0.252 546 V C 2.070 177.780 176.094 -0.640 0.000 1.068 546 V CA 1.901 63.521 62.300 -1.134 0.000 1.070 546 V CB -0.869 30.510 31.823 -0.741 0.000 0.664 546 V HN 0.594 nan 8.190 nan 0.000 0.461 547 Q N -1.046 118.487 119.800 -0.445 0.000 2.451 547 Q HA -0.015 4.330 4.340 0.009 0.000 0.206 547 Q C 0.539 176.339 176.000 -0.334 0.000 0.947 547 Q CA 0.194 55.807 55.803 -0.317 0.000 0.937 547 Q CB 0.262 28.845 28.738 -0.258 0.000 1.025 547 Q HN 0.582 nan 8.270 nan 0.000 0.511 548 Q N 0.197 119.709 119.800 -0.480 0.000 2.230 548 Q HA 0.028 4.374 4.340 0.009 0.000 0.248 548 Q C 0.186 175.919 176.000 -0.445 0.000 0.915 548 Q CA -0.054 55.424 55.803 -0.541 0.000 0.900 548 Q CB 1.191 29.372 28.738 -0.928 0.000 1.229 548 Q HN 0.070 nan 8.270 nan 0.000 0.439 549 D N 1.010 121.257 120.400 -0.255 0.000 2.133 549 D HA -0.227 4.418 4.640 0.009 0.000 0.192 549 D C 1.711 177.953 176.300 -0.098 0.000 1.001 549 D CA 1.872 55.800 54.000 -0.120 0.000 0.844 549 D CB -0.237 40.548 40.800 -0.025 0.000 0.944 549 D HN 0.710 nan 8.370 nan 0.000 0.447 550 Y N -0.562 119.758 120.300 0.032 0.000 2.333 550 Y HA -0.026 4.529 4.550 0.008 0.000 0.290 550 Y C 0.801 176.644 175.900 -0.095 0.000 1.144 550 Y CA -0.274 57.841 58.100 0.026 0.000 1.228 550 Y CB -1.244 37.280 38.460 0.107 0.000 0.985 550 Y HN -0.131 nan 8.280 nan 0.000 0.542 551 F N 4.619 124.319 119.950 -0.417 0.000 2.543 551 F HA 0.339 4.873 4.527 0.011 0.000 0.375 551 F C -2.308 173.228 175.800 -0.440 0.000 1.075 551 F CA -3.410 54.265 58.000 -0.541 0.000 1.225 551 F CB 0.402 39.136 39.000 -0.443 0.000 1.099 551 F HN -0.121 nan 8.300 nan 0.000 0.561 552 P HA 0.065 nan 4.420 nan 0.000 0.269 552 P C -0.127 176.923 177.300 -0.416 0.000 1.263 552 P CA 0.089 62.834 63.100 -0.592 0.000 0.813 552 P CB 0.484 31.816 31.700 -0.615 0.000 0.868 553 K N 2.870 123.200 120.400 -0.118 0.000 2.152 553 K HA -0.193 4.132 4.320 0.009 0.000 0.206 553 K C 1.922 178.526 176.600 0.006 0.000 1.048 553 K CA 1.550 57.855 56.287 0.029 0.000 0.933 553 K CB -0.452 32.057 32.500 0.015 0.000 0.721 553 K HN 0.403 nan 8.250 nan 0.000 0.447 554 A N 1.663 124.448 122.820 -0.058 0.000 1.986 554 A HA -0.172 4.153 4.320 0.009 0.000 0.220 554 A C 2.023 179.596 177.584 -0.018 0.000 1.171 554 A CA 1.381 53.395 52.037 -0.039 0.000 0.640 554 A CB -0.656 18.311 19.000 -0.056 0.000 0.811 554 A HN 0.219 nan 8.150 nan 0.000 0.451 555 L N -1.243 119.948 121.223 -0.054 0.000 2.465 555 L HA -0.075 4.271 4.340 0.009 0.000 0.224 555 L C 2.912 179.882 176.870 0.167 0.000 1.145 555 L CA 0.482 55.335 54.840 0.022 0.000 0.834 555 L CB -0.622 41.373 42.059 -0.106 0.000 0.944 555 L HN 0.460 nan 8.230 nan 0.000 0.451 556 A N 1.349 124.289 122.820 0.201 0.000 1.845 556 A HA -0.113 4.212 4.320 0.009 0.000 0.215 556 A C 0.009 177.637 177.584 0.074 0.000 1.195 556 A CA 1.496 53.637 52.037 0.173 0.000 0.616 556 A CB -1.752 17.321 19.000 0.122 0.000 0.832 556 A HN 0.245 nan 8.150 nan 0.000 0.443 557 P HA -0.159 nan 4.420 nan 0.000 0.216 557 P C 1.580 178.878 177.300 -0.004 0.000 1.153 557 P CA 0.880 63.988 63.100 0.014 0.000 0.858 557 P CB -0.090 31.617 31.700 0.012 0.000 0.789 558 L N -1.101 120.138 121.223 0.026 0.000 1.989 558 L HA -0.183 4.162 4.340 0.009 0.000 0.211 558 L C 2.278 179.185 176.870 0.062 0.000 1.071 558 L CA 1.748 56.610 54.840 0.038 0.000 0.749 558 L CB -1.398 40.718 42.059 0.096 0.000 0.890 558 L HN -0.088 nan 8.230 nan 0.000 0.431 559 L N -1.461 119.830 121.223 0.113 0.000 2.141 559 L HA -0.154 4.192 4.340 0.009 0.000 0.209 559 L C 2.215 179.117 176.870 0.053 0.000 1.094 559 L CA 1.420 56.344 54.840 0.141 0.000 0.763 559 L CB -0.668 41.479 42.059 0.147 0.000 0.908 559 L HN 0.276 nan 8.230 nan 0.000 0.437 560 L N 0.308 121.519 121.223 -0.020 0.000 2.042 560 L HA -0.131 4.214 4.340 0.009 0.000 0.210 560 L C 2.424 179.232 176.870 -0.103 0.000 1.076 560 L CA 2.120 56.911 54.840 -0.082 0.000 0.749 560 L CB -1.172 40.832 42.059 -0.092 0.000 0.893 560 L HN 0.316 nan 8.230 nan 0.000 0.432 561 A N -2.154 120.554 122.820 -0.187 0.000 2.168 561 A HA -0.072 4.253 4.320 0.009 0.000 0.215 561 A C 1.763 179.066 177.584 -0.468 0.000 1.152 561 A CA 1.217 53.045 52.037 -0.349 0.000 0.716 561 A CB -0.791 17.914 19.000 -0.491 0.000 0.794 561 A HN 0.523 nan 8.150 nan 0.000 0.465 562 F N -2.164 117.781 119.950 -0.009 0.000 2.706 562 F HA 0.127 4.657 4.527 0.006 0.000 0.308 562 F C 1.621 177.410 175.800 -0.017 0.000 1.095 562 F CA 0.015 58.008 58.000 -0.012 0.000 1.244 562 F CB 0.810 39.802 39.000 -0.014 0.000 1.063 562 F HN -0.005 nan 8.300 nan 0.000 0.582 563 V N -0.625 119.349 119.914 0.100 0.000 3.235 563 V HA -0.112 4.013 4.120 0.009 0.000 0.259 563 V C 1.766 177.876 176.094 0.026 0.000 1.133 563 V CA 1.653 63.978 62.300 0.042 0.000 1.128 563 V CB -0.604 31.209 31.823 -0.016 0.000 0.757 563 V HN 0.305 nan 8.190 nan 0.000 0.469 564 T N -1.487 113.077 114.554 0.015 0.000 2.849 564 T HA -0.003 4.353 4.350 0.009 0.000 0.230 564 T C 0.724 175.447 174.700 0.038 0.000 1.071 564 T CA 0.037 62.147 62.100 0.017 0.000 1.559 564 T CB -0.201 68.665 68.868 -0.003 0.000 1.141 564 T HN 0.129 nan 8.240 nan 0.000 0.417 565 K N 2.799 123.222 120.400 0.038 0.000 2.359 565 K HA -0.117 4.208 4.320 0.009 0.000 0.242 565 K C -2.495 174.137 176.600 0.053 0.000 1.098 565 K CA -0.097 56.221 56.287 0.053 0.000 1.164 565 K CB -0.453 32.100 32.500 0.088 0.000 0.720 565 K HN 0.259 nan 8.250 nan 0.000 0.500 566 P HA -0.113 nan 4.420 nan 0.000 0.196 566 P C 0.069 177.390 177.300 0.036 0.000 1.360 566 P CA 0.336 63.458 63.100 0.037 0.000 1.128 566 P CB -0.213 31.505 31.700 0.030 0.000 1.750 567 N N 0.870 119.594 118.700 0.040 0.000 2.518 567 N HA 0.022 4.767 4.740 0.009 0.000 0.283 567 N C 1.111 176.639 175.510 0.030 0.000 1.119 567 N CA 0.064 53.135 53.050 0.035 0.000 0.983 567 N CB 1.249 39.759 38.487 0.038 0.000 1.139 567 N HN -0.049 nan 8.380 nan 0.000 0.465 568 S N 3.267 118.982 115.700 0.025 0.000 2.351 568 S HA -0.182 4.293 4.470 0.009 0.000 0.220 568 S C 1.821 176.437 174.600 0.027 0.000 1.035 568 S CA 1.757 59.971 58.200 0.023 0.000 1.031 568 S CB -0.503 62.708 63.200 0.019 0.000 0.928 568 S HN 0.754 nan 8.310 nan 0.000 0.433 569 A N 0.744 123.579 122.820 0.026 0.000 2.125 569 A HA 0.075 4.401 4.320 0.009 0.000 0.219 569 A C 2.116 179.721 177.584 0.036 0.000 1.156 569 A CA 1.063 53.117 52.037 0.030 0.000 0.671 569 A CB -0.545 18.471 19.000 0.027 0.000 0.794 569 A HN 0.598 nan 8.150 nan 0.000 0.459 570 L N -1.632 119.612 121.223 0.035 0.000 2.127 570 L HA -0.054 4.292 4.340 0.009 0.000 0.203 570 L C 2.295 179.191 176.870 0.044 0.000 1.080 570 L CA 1.109 55.972 54.840 0.038 0.000 0.768 570 L CB -0.406 41.675 42.059 0.036 0.000 0.924 570 L HN 0.373 nan 8.230 nan 0.000 0.444 571 E N -0.299 119.926 120.200 0.041 0.000 2.472 571 E HA -0.123 4.232 4.350 0.009 0.000 0.200 571 E C 1.893 178.519 176.600 0.043 0.000 1.046 571 E CA 0.544 56.969 56.400 0.042 0.000 0.871 571 E CB 0.188 29.909 29.700 0.035 0.000 0.806 571 E HN 0.301 nan 8.360 nan 0.000 0.533 572 S N -0.787 114.939 115.700 0.043 0.000 2.496 572 S HA -0.006 4.469 4.470 0.009 0.000 0.224 572 S C 0.629 175.264 174.600 0.058 0.000 0.996 572 S CA 0.173 58.400 58.200 0.044 0.000 0.927 572 S CB 0.496 63.720 63.200 0.039 0.000 0.774 572 S HN 0.269 nan 8.310 nan 0.000 0.524 573 C N 2.324 121.667 119.300 0.072 0.000 3.276 573 C HA 0.415 4.881 4.460 0.009 0.000 0.226 573 C C 1.801 176.852 174.990 0.102 0.000 1.502 573 C CA -0.949 58.130 59.018 0.102 0.000 1.488 573 C CB -1.189 26.620 27.740 0.116 0.000 2.014 573 C HN 0.415 nan 8.230 nan 0.000 0.492 574 S N 1.695 117.463 115.700 0.114 0.000 2.359 574 S HA -0.231 4.244 4.470 0.009 0.000 0.223 574 S C 1.629 176.345 174.600 0.194 0.000 1.039 574 S CA 2.003 60.277 58.200 0.124 0.000 1.042 574 S CB -0.391 62.868 63.200 0.099 0.000 0.915 574 S HN 0.796 nan 8.310 nan 0.000 0.439 575 F N 3.193 123.205 119.950 0.103 0.000 2.027 575 F HA -0.227 4.290 4.527 -0.015 0.000 0.297 575 F C 2.398 178.304 175.800 0.177 0.000 1.129 575 F CA 1.343 59.434 58.000 0.151 0.000 1.195 575 F CB -1.310 37.767 39.000 0.128 0.000 0.960 575 F HN 0.162 nan 8.300 nan 0.000 0.485 576 A N 1.010 123.482 122.820 -0.580 0.000 1.908 576 A HA -0.226 4.099 4.320 0.009 0.000 0.218 576 A C 2.530 179.920 177.584 -0.322 0.000 1.181 576 A CA 1.913 53.502 52.037 -0.746 0.000 0.627 576 A CB -1.073 17.701 19.000 -0.376 0.000 0.818 576 A HN 0.569 nan 8.150 nan 0.000 0.445 577 R N -1.165 119.264 120.500 -0.118 0.000 2.094 577 R HA -0.265 4.080 4.340 0.009 0.000 0.239 577 R C 2.229 178.514 176.300 -0.025 0.000 1.137 577 R CA 2.360 58.432 56.100 -0.047 0.000 0.943 577 R CB -0.583 29.730 30.300 0.022 0.000 0.850 577 R HN 0.776 nan 8.270 nan 0.000 0.433 578 H N -0.322 118.727 119.070 -0.035 0.000 2.423 578 H HA 0.012 4.574 4.556 0.010 0.000 0.297 578 H C 2.146 177.475 175.328 0.002 0.000 1.075 578 H CA 2.004 58.063 56.048 0.019 0.000 1.342 578 H CB -0.158 29.661 29.762 0.094 0.000 1.395 578 H HN 0.131 nan 8.280 nan 0.000 0.530 579 S N -0.742 114.877 115.700 -0.136 0.000 2.368 579 S HA -0.097 4.378 4.470 0.009 0.000 0.224 579 S C 2.047 176.515 174.600 -0.219 0.000 1.029 579 S CA 1.048 59.143 58.200 -0.175 0.000 0.988 579 S CB -0.418 62.639 63.200 -0.238 0.000 0.838 579 S HN 0.448 nan 8.310 nan 0.000 0.462 580 L N 1.499 122.583 121.223 -0.232 0.000 2.072 580 L HA 0.144 4.489 4.340 0.009 0.000 0.205 580 L C 1.984 178.700 176.870 -0.256 0.000 1.079 580 L CA 1.552 56.262 54.840 -0.217 0.000 0.752 580 L CB -0.603 41.343 42.059 -0.188 0.000 0.906 580 L HN 0.334 nan 8.230 nan 0.000 0.436 581 L N -0.881 120.173 121.223 -0.282 0.000 2.046 581 L HA -0.213 4.132 4.340 0.009 0.000 0.208 581 L C 2.718 179.221 176.870 -0.611 0.000 1.077 581 L CA 0.960 55.531 54.840 -0.447 0.000 0.747 581 L CB -0.761 41.112 42.059 -0.309 0.000 0.896 581 L HN 0.309 nan 8.230 nan 0.000 0.432 582 Q N -0.367 119.237 119.800 -0.326 0.000 2.096 582 Q HA -0.177 4.169 4.340 0.009 0.000 0.204 582 Q C 2.273 178.218 176.000 -0.091 0.000 0.982 582 Q CA 2.127 57.868 55.803 -0.103 0.000 0.850 582 Q CB -0.858 27.793 28.738 -0.144 0.000 0.901 582 Q HN 0.493 nan 8.270 nan 0.000 0.422 583 T N 1.754 116.213 114.554 -0.159 0.000 2.652 583 T HA -0.114 4.241 4.350 0.009 0.000 0.267 583 T C 2.110 176.723 174.700 -0.145 0.000 1.039 583 T CA 1.189 63.209 62.100 -0.134 0.000 1.153 583 T CB -0.372 68.401 68.868 -0.158 0.000 0.863 583 T HN 0.171 nan 8.240 nan 0.000 0.428 584 L N -0.301 120.784 121.223 -0.229 0.000 2.079 584 L HA -0.136 4.210 4.340 0.009 0.000 0.210 584 L C 2.483 179.286 176.870 -0.112 0.000 1.081 584 L CA 1.360 56.077 54.840 -0.205 0.000 0.752 584 L CB -0.780 41.121 42.059 -0.265 0.000 0.896 584 L HN 0.245 nan 8.230 nan 0.000 0.433 585 Y N 0.303 120.574 120.300 -0.049 0.000 2.165 585 Y HA -0.237 4.318 4.550 0.008 0.000 0.286 585 Y C 2.418 178.298 175.900 -0.034 0.000 1.155 585 Y CA 1.099 59.177 58.100 -0.037 0.000 1.164 585 Y CB -0.501 37.938 38.460 -0.037 0.000 0.978 585 Y HN 0.106 nan 8.280 nan 0.000 0.513 586 K N -0.729 119.740 120.400 0.115 0.000 2.404 586 K HA 0.207 4.533 4.320 0.009 0.000 0.194 586 K C -0.020 176.588 176.600 0.013 0.000 1.023 586 K CA 0.112 56.432 56.287 0.055 0.000 1.094 586 K CB 0.469 32.990 32.500 0.036 0.000 0.841 586 K HN -0.021 nan 8.250 nan 0.000 0.523 587 V N 0.000 119.913 119.914 -0.002 0.000 2.409 587 V HA 0.000 4.125 4.120 0.009 0.000 0.244 587 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 587 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 587 V HN 0.000 nan 8.190 nan 0.000 0.556