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 3n8k_1_C DATA FIRST_RESID 2 DATA SEQUENCE ELIVNVINGP NLGRLGRREP AVYGGTTHDE LVALIEREAA ELGLKAVVRQ DATA SEQUENCE SDSEAQLLDW IHQAADAAEP VILNAGGLTH TSVALRDACA ELSAPLIEVH DATA SEQUENCE ISNVHAREEF RRHSYLSPIA TGVIVGLGIQ GYLLALRYLA EH 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.002 0.000 1.382 2 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 2 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 3 L N 2.852 124.074 121.223 -0.002 0.000 2.259 3 L HA 0.579 4.919 4.340 0.001 0.000 0.288 3 L C 0.111 176.981 176.870 0.000 0.000 1.051 3 L CA -0.628 54.213 54.840 0.001 0.000 0.824 3 L CB 0.817 42.877 42.059 0.002 0.000 1.206 3 L HN 0.614 nan 8.230 nan 0.000 0.429 4 I N 3.773 124.343 120.570 0.000 0.000 2.371 4 I HA 0.236 4.406 4.170 0.001 0.000 0.290 4 I C -0.154 175.962 176.117 -0.001 0.000 1.028 4 I CA -0.410 60.887 61.300 -0.005 0.000 1.345 4 I CB 1.435 39.430 38.000 -0.008 0.000 1.407 4 I HN 0.228 nan 8.210 nan 0.000 0.501 5 V N 6.573 126.484 119.914 -0.005 0.000 2.459 5 V HA 0.311 4.432 4.120 0.001 0.000 0.295 5 V C -0.100 175.983 176.094 -0.018 0.000 1.029 5 V CA -0.863 61.438 62.300 0.001 0.000 0.874 5 V CB 1.635 33.466 31.823 0.014 0.000 0.985 5 V HN 0.632 nan 8.190 nan 0.000 0.438 6 N N 3.463 122.152 118.700 -0.018 0.000 2.426 6 N HA 0.353 5.093 4.740 0.001 0.000 0.257 6 N C -0.738 174.754 175.510 -0.030 0.000 1.002 6 N CA -0.232 52.788 53.050 -0.049 0.000 0.942 6 N CB 2.155 40.612 38.487 -0.050 0.000 1.112 6 N HN 0.390 nan 8.380 nan 0.000 0.499 7 V N 4.421 124.305 119.914 -0.050 0.000 2.348 7 V HA 0.392 4.512 4.120 0.001 0.000 0.270 7 V C 0.457 176.531 176.094 -0.034 0.000 1.037 7 V CA -0.485 61.812 62.300 -0.005 0.000 0.872 7 V CB 0.413 32.230 31.823 -0.011 0.000 1.002 7 V HN 0.470 nan 8.190 nan 0.000 0.464 8 I N 5.344 125.936 120.570 0.036 0.000 2.382 8 I HA 0.448 4.619 4.170 0.001 0.000 0.286 8 I C -0.263 175.940 176.117 0.144 0.000 1.002 8 I CA -0.352 60.986 61.300 0.062 0.000 1.135 8 I CB 1.503 39.572 38.000 0.116 0.000 1.288 8 I HN 0.498 nan 8.210 nan 0.000 0.448 9 N N 4.334 123.132 118.700 0.163 0.000 2.399 9 N HA 0.497 5.237 4.740 0.001 0.000 0.295 9 N C 0.082 175.687 175.510 0.160 0.000 1.048 9 N CA -0.222 52.938 53.050 0.185 0.000 0.886 9 N CB 2.423 41.043 38.487 0.221 0.000 1.185 9 N HN 0.749 nan 8.380 nan 0.000 0.487 10 G N 1.148 110.022 108.800 0.123 0.000 2.641 10 G HA2 0.404 4.365 3.960 0.001 0.000 0.239 10 G HA3 0.404 4.365 3.960 0.001 0.000 0.239 10 G C -2.609 172.314 174.900 0.038 0.000 1.402 10 G CA -1.191 43.958 45.100 0.083 0.000 1.046 10 G HN 0.281 nan 8.290 nan 0.000 0.565 11 P HA 0.047 nan 4.420 nan 0.000 0.262 11 P C -0.056 177.232 177.300 -0.020 0.000 1.182 11 P CA 0.483 63.581 63.100 -0.004 0.000 0.761 11 P CB 0.338 32.039 31.700 0.002 0.000 0.795 12 N N 0.607 119.284 118.700 -0.039 0.000 2.936 12 N HA -0.186 4.555 4.740 0.001 0.000 0.236 12 N C 0.627 176.080 175.510 -0.096 0.000 0.930 12 N CA 0.830 53.843 53.050 -0.063 0.000 0.966 12 N CB -1.642 36.809 38.487 -0.060 0.000 1.090 12 N HN 0.368 nan 8.380 nan 0.000 0.592 13 L N 0.477 121.655 121.223 -0.075 0.000 2.492 13 L HA 0.096 4.436 4.340 0.001 0.000 0.223 13 L C 2.342 179.170 176.870 -0.071 0.000 1.132 13 L CA 1.153 55.965 54.840 -0.046 0.000 0.850 13 L CB -0.116 41.971 42.059 0.046 0.000 0.966 13 L HN 0.290 nan 8.230 nan 0.000 0.454 14 G N -0.630 108.062 108.800 -0.180 0.000 2.744 14 G HA2 -0.122 3.838 3.960 0.001 0.000 0.211 14 G HA3 -0.122 3.838 3.960 0.001 0.000 0.211 14 G C 1.538 176.387 174.900 -0.085 0.000 1.143 14 G CA -0.074 44.874 45.100 -0.254 0.000 0.788 14 G HN 0.147 nan 8.290 nan 0.000 0.534 15 R N -0.182 120.286 120.500 -0.054 0.000 2.317 15 R HA 0.250 4.590 4.340 0.001 0.000 0.208 15 R C 0.610 176.912 176.300 0.003 0.000 0.914 15 R CA -0.402 55.685 56.100 -0.022 0.000 1.060 15 R CB -0.351 29.932 30.300 -0.029 0.000 1.015 15 R HN 0.312 nan 8.270 nan 0.000 0.498 16 L N 0.284 121.518 121.223 0.018 0.000 2.543 16 L HA -0.085 4.255 4.340 0.001 0.000 0.285 16 L C 1.566 178.472 176.870 0.060 0.000 1.236 16 L CA 1.305 56.174 54.840 0.048 0.000 0.871 16 L CB 0.252 42.360 42.059 0.082 0.000 1.121 16 L HN 0.472 nan 8.230 nan 0.000 0.501 17 G N 1.373 110.215 108.800 0.071 0.000 3.178 17 G HA2 -0.290 3.670 3.960 0.001 0.000 0.200 17 G HA3 -0.290 3.670 3.960 0.001 0.000 0.200 17 G C 1.054 175.992 174.900 0.062 0.000 1.831 17 G CA 0.493 45.629 45.100 0.061 0.000 1.470 17 G HN 0.652 nan 8.290 nan 0.000 0.591 18 R N 0.839 121.371 120.500 0.053 0.000 2.246 18 R HA 0.478 4.818 4.340 0.001 0.000 0.199 18 R C 1.454 177.794 176.300 0.067 0.000 0.984 18 R CA 1.547 57.678 56.100 0.051 0.000 1.015 18 R CB -0.386 29.937 30.300 0.037 0.000 0.930 18 R HN 0.722 nan 8.270 nan 0.000 0.475 19 R N 1.974 122.520 120.500 0.077 0.000 2.343 19 R HA 0.020 4.360 4.340 0.001 0.000 0.326 19 R C -0.794 175.628 176.300 0.202 0.000 1.055 19 R CA 0.088 56.251 56.100 0.105 0.000 0.961 19 R CB -0.249 30.079 30.300 0.047 0.000 0.978 19 R HN 0.614 nan 8.270 nan 0.000 0.443 20 E N 4.325 124.630 120.200 0.175 0.000 2.131 20 E HA -0.192 4.158 4.350 0.001 0.000 0.166 20 E C -1.669 175.014 176.600 0.140 0.000 1.514 20 E CA -0.089 56.407 56.400 0.160 0.000 0.646 20 E CB -0.139 29.677 29.700 0.193 0.000 1.051 20 E HN 0.640 nan 8.360 nan 0.000 0.315 21 P HA -0.246 nan 4.420 nan 0.000 0.218 21 P C 1.224 178.547 177.300 0.038 0.000 1.148 21 P CA 1.762 64.910 63.100 0.081 0.000 0.822 21 P CB 0.180 31.914 31.700 0.057 0.000 0.784 22 A N -0.454 122.369 122.820 0.006 0.000 2.015 22 A HA -0.052 4.269 4.320 0.001 0.000 0.219 22 A C 2.294 179.828 177.584 -0.084 0.000 1.163 22 A CA 1.521 53.541 52.037 -0.029 0.000 0.646 22 A CB -1.222 17.760 19.000 -0.029 0.000 0.806 22 A HN 0.126 nan 8.150 nan 0.000 0.448 23 V N -2.712 117.110 119.914 -0.154 0.000 2.581 23 V HA -0.048 4.072 4.120 0.001 0.000 0.240 23 V C 1.743 177.583 176.094 -0.423 0.000 1.054 23 V CA 1.149 63.217 62.300 -0.387 0.000 1.076 23 V CB -0.721 30.700 31.823 -0.670 0.000 0.748 23 V HN 0.650 nan 8.190 nan 0.000 0.474 24 Y N 0.354 120.676 120.300 0.036 0.000 2.481 24 Y HA 0.578 5.128 4.550 0.000 0.000 0.247 24 Y C 1.324 177.256 175.900 0.054 0.000 1.151 24 Y CA 0.367 58.498 58.100 0.053 0.000 1.238 24 Y CB 0.690 39.189 38.460 0.065 0.000 1.179 24 Y HN 0.349 nan 8.280 nan 0.000 0.524 25 G N 0.250 109.134 108.800 0.140 0.000 2.757 25 G HA2 -0.103 3.857 3.960 0.001 0.000 0.638 25 G HA3 -0.103 3.857 3.960 0.001 0.000 0.638 25 G C 0.621 175.581 174.900 0.100 0.000 1.344 25 G CA -0.451 44.710 45.100 0.101 0.000 0.855 25 G HN 0.461 nan 8.290 nan 0.000 0.537 26 G N -0.811 108.030 108.800 0.069 0.000 3.337 26 G HA2 0.472 4.433 3.960 0.001 0.000 0.246 26 G HA3 0.472 4.433 3.960 0.001 0.000 0.246 26 G C 0.604 175.534 174.900 0.050 0.000 1.131 26 G CA 1.125 46.260 45.100 0.057 0.000 0.773 26 G HN 1.018 nan 8.290 nan 0.000 0.544 27 T N 1.945 116.532 114.554 0.054 0.000 2.794 27 T HA 0.406 4.756 4.350 0.001 0.000 0.296 27 T C 0.904 175.626 174.700 0.037 0.000 0.949 27 T CA -0.154 61.968 62.100 0.036 0.000 1.101 27 T CB 1.320 70.206 68.868 0.029 0.000 0.905 27 T HN 0.302 nan 8.240 nan 0.000 0.516 28 T N 0.221 114.789 114.554 0.024 0.000 2.788 28 T HA 0.116 4.467 4.350 0.001 0.000 0.287 28 T C 1.258 175.974 174.700 0.027 0.000 1.007 28 T CA -0.592 61.530 62.100 0.037 0.000 1.005 28 T CB 0.657 69.544 68.868 0.033 0.000 1.012 28 T HN 0.684 nan 8.240 nan 0.000 0.530 29 H N 0.233 119.284 119.070 -0.032 0.000 2.389 29 H HA -0.074 4.482 4.556 0.000 0.000 0.299 29 H C 1.226 176.516 175.328 -0.064 0.000 1.081 29 H CA 1.820 57.834 56.048 -0.057 0.000 1.345 29 H CB -0.030 29.703 29.762 -0.049 0.000 1.393 29 H HN 0.666 nan 8.280 nan 0.000 0.520 30 D N 0.661 121.081 120.400 0.033 0.000 2.117 30 D HA -0.119 4.521 4.640 0.001 0.000 0.197 30 D C 2.068 178.323 176.300 -0.074 0.000 0.987 30 D CA 0.913 54.906 54.000 -0.013 0.000 0.829 30 D CB -0.122 40.689 40.800 0.019 0.000 0.961 30 D HN 0.577 nan 8.370 nan 0.000 0.460 31 E N -0.048 120.113 120.200 -0.064 0.000 2.150 31 E HA -0.130 4.220 4.350 0.001 0.000 0.193 31 E C 2.027 178.557 176.600 -0.115 0.000 0.985 31 E CA 0.172 56.531 56.400 -0.068 0.000 0.814 31 E CB 0.009 29.687 29.700 -0.037 0.000 0.752 31 E HN 0.110 nan 8.360 nan 0.000 0.466 32 L N 0.586 121.697 121.223 -0.186 0.000 2.027 32 L HA -0.153 4.188 4.340 0.001 0.000 0.206 32 L C 2.165 178.847 176.870 -0.313 0.000 1.074 32 L CA 1.380 56.055 54.840 -0.276 0.000 0.745 32 L CB -0.385 41.427 42.059 -0.411 0.000 0.898 32 L HN -0.065 nan 8.230 nan 0.000 0.433 33 V N 0.449 120.151 119.914 -0.354 0.000 2.282 33 V HA -0.354 3.766 4.120 0.001 0.000 0.249 33 V C 2.850 178.848 176.094 -0.161 0.000 1.057 33 V CA 1.882 64.021 62.300 -0.268 0.000 1.032 33 V CB -1.522 30.175 31.823 -0.208 0.000 0.645 33 V HN 0.644 nan 8.190 nan 0.000 0.447 34 A N -0.596 122.151 122.820 -0.123 0.000 1.933 34 A HA -0.156 4.164 4.320 0.001 0.000 0.218 34 A C 2.227 179.768 177.584 -0.072 0.000 1.175 34 A CA 1.830 53.819 52.037 -0.080 0.000 0.628 34 A CB -0.509 18.456 19.000 -0.059 0.000 0.814 34 A HN 0.510 nan 8.150 nan 0.000 0.444 35 L N -0.704 120.469 121.223 -0.083 0.000 2.056 35 L HA -0.151 4.189 4.340 0.001 0.000 0.207 35 L C 2.490 179.326 176.870 -0.058 0.000 1.078 35 L CA 1.192 55.996 54.840 -0.061 0.000 0.749 35 L CB -0.431 41.594 42.059 -0.057 0.000 0.901 35 L HN 0.382 nan 8.230 nan 0.000 0.433 36 I N -0.389 120.126 120.570 -0.092 0.000 2.179 36 I HA -0.280 3.891 4.170 0.001 0.000 0.242 36 I C 2.444 178.530 176.117 -0.053 0.000 1.088 36 I CA 1.366 62.622 61.300 -0.074 0.000 1.357 36 I CB -0.301 37.621 38.000 -0.130 0.000 1.051 36 I HN 0.272 nan 8.210 nan 0.000 0.409 37 E N 0.417 120.577 120.200 -0.066 0.000 2.085 37 E HA -0.276 4.074 4.350 0.001 0.000 0.194 37 E C 2.304 178.884 176.600 -0.034 0.000 0.994 37 E CA 1.135 57.505 56.400 -0.050 0.000 0.801 37 E CB -0.143 29.523 29.700 -0.056 0.000 0.743 37 E HN 0.338 nan 8.360 nan 0.000 0.453 38 R N 0.881 121.362 120.500 -0.032 0.000 2.075 38 R HA -0.183 4.158 4.340 0.001 0.000 0.232 38 R C 2.211 178.503 176.300 -0.013 0.000 1.126 38 R CA 1.564 57.651 56.100 -0.022 0.000 0.963 38 R CB 0.024 30.311 30.300 -0.021 0.000 0.858 38 R HN -0.015 nan 8.270 nan 0.000 0.435 39 E N 0.275 120.468 120.200 -0.011 0.000 2.106 39 E HA -0.112 4.238 4.350 0.001 0.000 0.192 39 E C 1.646 178.248 176.600 0.003 0.000 0.984 39 E CA 1.571 57.971 56.400 0.001 0.000 0.806 39 E CB -0.151 29.555 29.700 0.009 0.000 0.750 39 E HN 0.430 nan 8.360 nan 0.000 0.458 40 A N 0.705 123.524 122.820 -0.002 0.000 1.933 40 A HA -0.059 4.261 4.320 0.001 0.000 0.218 40 A C 2.416 179.997 177.584 -0.004 0.000 1.175 40 A CA 1.947 53.983 52.037 -0.001 0.000 0.628 40 A CB -0.954 18.041 19.000 -0.008 0.000 0.814 40 A HN 0.386 nan 8.150 nan 0.000 0.444 41 A N -0.306 122.509 122.820 -0.008 0.000 1.902 41 A HA -0.144 4.177 4.320 0.001 0.000 0.217 41 A C 1.888 179.469 177.584 -0.005 0.000 1.181 41 A CA 1.909 53.941 52.037 -0.008 0.000 0.623 41 A CB -0.500 18.494 19.000 -0.011 0.000 0.818 41 A HN 0.495 nan 8.150 nan 0.000 0.443 42 E N -0.315 119.883 120.200 -0.003 0.000 2.204 42 E HA -0.064 4.287 4.350 0.001 0.000 0.195 42 E C 1.615 178.215 176.600 0.000 0.000 0.990 42 E CA 0.785 57.185 56.400 -0.001 0.000 0.821 42 E CB -0.195 29.505 29.700 0.001 0.000 0.750 42 E HN 0.642 nan 8.360 nan 0.000 0.477 43 L N -1.451 119.773 121.223 0.002 0.000 2.567 43 L HA 0.219 4.559 4.340 0.001 0.000 0.225 43 L C 1.121 177.991 176.870 -0.001 0.000 1.119 43 L CA 0.301 55.142 54.840 0.003 0.000 0.871 43 L CB 0.184 42.249 42.059 0.010 0.000 1.036 43 L HN 0.277 nan 8.230 nan 0.000 0.459 44 G N 0.803 109.601 108.800 -0.003 0.000 2.171 44 G HA2 -0.233 3.727 3.960 0.001 0.000 0.238 44 G HA3 -0.233 3.727 3.960 0.001 0.000 0.238 44 G C -0.212 174.686 174.900 -0.004 0.000 1.039 44 G CA -0.099 44.998 45.100 -0.005 0.000 0.759 44 G HN 0.207 nan 8.290 nan 0.000 0.501 45 L N -1.256 119.965 121.223 -0.003 0.000 2.301 45 L HA 0.742 5.083 4.340 0.001 0.000 0.264 45 L C 0.278 177.144 176.870 -0.007 0.000 1.016 45 L CA -1.225 53.614 54.840 -0.002 0.000 0.821 45 L CB 2.160 44.221 42.059 0.004 0.000 1.346 45 L HN 0.064 nan 8.230 nan 0.000 0.429 46 K N 1.239 121.634 120.400 -0.009 0.000 2.339 46 K HA 0.689 5.009 4.320 0.001 0.000 0.264 46 K C -1.019 175.568 176.600 -0.023 0.000 0.986 46 K CA -0.433 55.844 56.287 -0.017 0.000 0.866 46 K CB 1.609 34.099 32.500 -0.017 0.000 1.103 46 K HN 0.693 nan 8.250 nan 0.000 0.441 47 A N 3.702 126.504 122.820 -0.030 0.000 2.274 47 A HA 0.408 4.728 4.320 0.001 0.000 0.309 47 A C -0.663 176.882 177.584 -0.064 0.000 1.226 47 A CA -0.635 51.378 52.037 -0.041 0.000 0.853 47 A CB 0.926 19.902 19.000 -0.040 0.000 1.146 47 A HN 0.481 nan 8.150 nan 0.000 0.518 48 V N 4.531 124.397 119.914 -0.081 0.000 2.311 48 V HA 0.255 4.376 4.120 0.001 0.000 0.275 48 V C -0.190 175.808 176.094 -0.161 0.000 1.022 48 V CA -0.364 61.863 62.300 -0.122 0.000 0.830 48 V CB 1.000 32.741 31.823 -0.135 0.000 1.012 48 V HN 0.603 nan 8.190 nan 0.000 0.452 49 V N 6.557 126.375 119.914 -0.160 0.000 2.370 49 V HA 0.574 4.694 4.120 0.001 0.000 0.279 49 V C 0.196 176.171 176.094 -0.200 0.000 1.029 49 V CA -0.578 61.621 62.300 -0.168 0.000 0.870 49 V CB 1.120 32.844 31.823 -0.166 0.000 0.984 49 V HN 0.811 nan 8.190 nan 0.000 0.451 50 R N 3.251 123.584 120.500 -0.278 0.000 2.673 50 R HA 0.591 4.931 4.340 0.001 0.000 0.281 50 R C -1.213 174.983 176.300 -0.174 0.000 0.991 50 R CA -0.753 55.086 56.100 -0.434 0.000 0.896 50 R CB 2.552 32.086 30.300 -1.277 0.000 1.201 50 R HN 0.635 nan 8.270 nan 0.000 0.457 51 Q N 1.660 121.473 119.800 0.022 0.000 2.347 51 Q HA 0.502 4.843 4.340 0.001 0.000 0.271 51 Q C -1.687 174.483 176.000 0.284 0.000 1.064 51 Q CA -0.254 55.620 55.803 0.118 0.000 0.800 51 Q CB 2.582 31.167 28.738 -0.255 0.000 1.304 51 Q HN 0.611 nan 8.270 nan 0.000 0.438 52 S N 2.307 118.162 115.700 0.257 0.000 2.533 52 S HA 0.345 4.816 4.470 0.001 0.000 0.271 52 S C -0.740 173.870 174.600 0.016 0.000 1.143 52 S CA -0.464 57.798 58.200 0.102 0.000 0.891 52 S CB 1.103 64.275 63.200 -0.047 0.000 1.105 52 S HN 0.587 nan 8.310 nan 0.000 0.468 53 D N 1.638 122.023 120.400 -0.024 0.000 2.349 53 D HA 0.130 4.770 4.640 0.001 0.000 0.215 53 D C 0.416 176.686 176.300 -0.050 0.000 1.016 53 D CA 0.550 54.532 54.000 -0.032 0.000 0.870 53 D CB 0.397 41.178 40.800 -0.032 0.000 0.917 53 D HN 0.328 nan 8.370 nan 0.000 0.524 54 S N 0.451 116.101 115.700 -0.084 0.000 2.452 54 S HA 0.069 4.539 4.470 0.001 0.000 0.284 54 S C 1.139 175.658 174.600 -0.134 0.000 1.171 54 S CA -0.596 57.538 58.200 -0.111 0.000 1.064 54 S CB 1.580 64.695 63.200 -0.143 0.000 0.967 54 S HN 0.064 nan 8.310 nan 0.000 0.484 55 E N 4.482 124.622 120.200 -0.100 0.000 2.077 55 E HA -0.157 4.193 4.350 0.001 0.000 0.193 55 E C 1.978 178.496 176.600 -0.137 0.000 0.989 55 E CA 1.360 57.701 56.400 -0.098 0.000 0.800 55 E CB -0.275 29.384 29.700 -0.069 0.000 0.746 55 E HN 0.870 nan 8.360 nan 0.000 0.452 56 A N 0.749 123.487 122.820 -0.137 0.000 1.940 56 A HA -0.266 4.054 4.320 0.001 0.000 0.219 56 A C 2.116 179.554 177.584 -0.243 0.000 1.176 56 A CA 1.858 53.807 52.037 -0.146 0.000 0.631 56 A CB -0.637 18.297 19.000 -0.111 0.000 0.814 56 A HN 0.318 nan 8.150 nan 0.000 0.446 57 Q N 0.031 119.629 119.800 -0.336 0.000 2.079 57 Q HA -0.046 4.294 4.340 0.001 0.000 0.200 57 Q C 1.807 177.323 176.000 -0.806 0.000 0.974 57 Q CA 1.658 57.088 55.803 -0.622 0.000 0.840 57 Q CB -0.523 27.809 28.738 -0.675 0.000 0.898 57 Q HN 0.661 nan 8.270 nan 0.000 0.430 58 L N -0.414 120.534 121.223 -0.459 0.000 2.093 58 L HA -0.151 4.189 4.340 0.001 0.000 0.208 58 L C 2.281 179.046 176.870 -0.176 0.000 1.085 58 L CA 0.857 55.580 54.840 -0.195 0.000 0.755 58 L CB -0.483 41.546 42.059 -0.051 0.000 0.904 58 L HN 0.255 nan 8.230 nan 0.000 0.435 59 L N -0.404 120.662 121.223 -0.262 0.000 2.093 59 L HA -0.221 4.119 4.340 0.001 0.000 0.208 59 L C 2.226 178.689 176.870 -0.678 0.000 1.085 59 L CA 1.238 55.826 54.840 -0.420 0.000 0.755 59 L CB -0.539 41.349 42.059 -0.285 0.000 0.904 59 L HN 0.264 nan 8.230 nan 0.000 0.435 60 D N -0.596 119.586 120.400 -0.362 0.000 2.117 60 D HA -0.216 4.424 4.640 0.001 0.000 0.197 60 D C 2.007 178.296 176.300 -0.017 0.000 0.987 60 D CA 1.190 55.099 54.000 -0.152 0.000 0.829 60 D CB -0.006 40.692 40.800 -0.170 0.000 0.961 60 D HN 0.184 nan 8.370 nan 0.000 0.460 61 W N 0.641 121.889 121.300 -0.086 0.000 2.363 61 W HA -0.055 4.605 4.660 0.001 0.000 0.296 61 W C 2.106 178.590 176.519 -0.057 0.000 1.212 61 W CA 0.144 57.460 57.345 -0.049 0.000 1.260 61 W CB -0.803 28.634 29.460 -0.037 0.000 1.131 61 W HN 0.117 nan 8.180 nan 0.000 0.530 62 I N -0.514 120.107 120.570 0.085 0.000 2.252 62 I HA -0.259 3.911 4.170 0.001 0.000 0.245 62 I C 2.059 178.210 176.117 0.056 0.000 1.102 62 I CA 1.557 62.868 61.300 0.017 0.000 1.385 62 I CB -1.666 36.290 38.000 -0.072 0.000 1.064 62 I HN 0.144 nan 8.210 nan 0.000 0.414 63 H N 0.488 119.605 119.070 0.077 0.000 2.319 63 H HA -0.187 4.369 4.556 0.001 0.000 0.299 63 H C 2.331 177.697 175.328 0.064 0.000 1.092 63 H CA 1.331 57.412 56.048 0.054 0.000 1.302 63 H CB -0.028 29.755 29.762 0.034 0.000 1.373 63 H HN 0.420 nan 8.280 nan 0.000 0.497 64 Q N 0.298 120.221 119.800 0.206 0.000 2.084 64 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 64 Q C 2.663 178.729 176.000 0.110 0.000 0.978 64 Q CA 1.060 56.953 55.803 0.150 0.000 0.844 64 Q CB -0.058 28.780 28.738 0.168 0.000 0.898 64 Q HN 0.501 nan 8.270 nan 0.000 0.426 65 A N 0.868 123.752 122.820 0.107 0.000 1.969 65 A HA -0.056 4.264 4.320 0.001 0.000 0.218 65 A C 2.236 179.862 177.584 0.070 0.000 1.169 65 A CA 1.401 53.482 52.037 0.074 0.000 0.635 65 A CB -0.576 18.463 19.000 0.065 0.000 0.810 65 A HN 0.388 nan 8.150 nan 0.000 0.445 66 A N 0.047 122.919 122.820 0.087 0.000 1.898 66 A HA -0.138 4.182 4.320 0.001 0.000 0.216 66 A C 1.757 179.380 177.584 0.064 0.000 1.181 66 A CA 1.725 53.809 52.037 0.078 0.000 0.620 66 A CB -0.462 18.598 19.000 0.100 0.000 0.819 66 A HN 0.424 nan 8.150 nan 0.000 0.442 67 D N 0.034 120.475 120.400 0.070 0.000 2.178 67 D HA 0.008 4.648 4.640 0.001 0.000 0.202 67 D C 1.903 178.229 176.300 0.043 0.000 0.974 67 D CA 1.413 55.444 54.000 0.052 0.000 0.841 67 D CB -0.227 40.605 40.800 0.054 0.000 0.953 67 D HN 0.428 nan 8.370 nan 0.000 0.478 68 A N 0.140 122.988 122.820 0.046 0.000 2.251 68 A HA 0.452 4.773 4.320 0.001 0.000 0.209 68 A C 1.309 178.912 177.584 0.032 0.000 1.187 68 A CA 0.908 52.967 52.037 0.036 0.000 0.823 68 A CB -0.120 18.901 19.000 0.035 0.000 0.846 68 A HN 0.179 nan 8.150 nan 0.000 0.486 69 A N -0.180 122.662 122.820 0.036 0.000 2.745 69 A HA -0.199 4.122 4.320 0.001 0.000 0.296 69 A C -0.008 177.595 177.584 0.032 0.000 1.500 69 A CA 1.321 53.378 52.037 0.034 0.000 0.766 69 A CB -2.251 16.766 19.000 0.029 0.000 1.030 69 A HN 0.676 nan 8.150 nan 0.000 0.489 70 E N -0.123 120.097 120.200 0.033 0.000 2.231 70 E HA 0.486 4.836 4.350 0.001 0.000 0.277 70 E C -2.445 174.175 176.600 0.033 0.000 0.999 70 E CA -2.277 54.141 56.400 0.029 0.000 0.827 70 E CB 0.809 30.522 29.700 0.022 0.000 1.101 70 E HN 0.328 nan 8.360 nan 0.000 0.393 71 P HA 0.004 nan 4.420 nan 0.000 0.269 71 P C -1.047 176.274 177.300 0.035 0.000 1.215 71 P CA -0.063 63.062 63.100 0.042 0.000 0.780 71 P CB 0.565 32.295 31.700 0.050 0.000 0.898 72 V N 3.971 123.907 119.914 0.036 0.000 2.525 72 V HA 0.356 4.476 4.120 0.001 0.000 0.299 72 V C 0.049 176.158 176.094 0.025 0.000 1.034 72 V CA -0.409 61.909 62.300 0.030 0.000 0.863 72 V CB 1.630 33.473 31.823 0.033 0.000 0.999 72 V HN 0.370 nan 8.190 nan 0.000 0.423 73 I N 5.891 126.480 120.570 0.033 0.000 2.312 73 I HA 0.443 4.613 4.170 0.001 0.000 0.290 73 I C -0.748 175.397 176.117 0.048 0.000 1.008 73 I CA -0.447 60.872 61.300 0.031 0.000 1.226 73 I CB 1.460 39.504 38.000 0.072 0.000 1.371 73 I HN 0.402 nan 8.210 nan 0.000 0.468 74 L N 7.859 129.084 121.223 0.003 0.000 2.349 74 L HA 0.515 4.855 4.340 0.001 0.000 0.278 74 L C -0.805 176.050 176.870 -0.026 0.000 0.996 74 L CA -0.162 54.691 54.840 0.022 0.000 0.825 74 L CB 1.365 43.435 42.059 0.018 0.000 1.243 74 L HN 0.432 nan 8.230 nan 0.000 0.412 75 N N 3.818 122.556 118.700 0.063 0.000 2.621 75 N HA 0.444 5.185 4.740 0.001 0.000 0.237 75 N C 0.324 175.910 175.510 0.127 0.000 0.997 75 N CA 0.247 53.341 53.050 0.072 0.000 0.918 75 N CB 1.793 40.386 38.487 0.176 0.000 1.122 75 N HN 0.758 nan 8.380 nan 0.000 0.510 76 A N 2.283 125.172 122.820 0.115 0.000 2.238 76 A HA 0.400 4.720 4.320 0.001 0.000 0.208 76 A C 1.368 178.994 177.584 0.069 0.000 1.177 76 A CA 0.719 52.806 52.037 0.084 0.000 0.804 76 A CB -0.805 18.226 19.000 0.053 0.000 0.823 76 A HN 0.909 nan 8.150 nan 0.000 0.482 77 G N -0.780 108.081 108.800 0.102 0.000 2.556 77 G HA2 -0.179 3.782 3.960 0.001 0.000 0.283 77 G HA3 -0.179 3.782 3.960 0.001 0.000 0.283 77 G C 1.344 176.253 174.900 0.015 0.000 1.177 77 G CA 0.355 45.493 45.100 0.064 0.000 0.978 77 G HN 1.267 nan 8.290 nan 0.000 0.554 78 G N -0.233 108.607 108.800 0.065 0.000 2.432 78 G HA2 0.099 4.059 3.960 0.001 0.000 0.219 78 G HA3 0.099 4.059 3.960 0.001 0.000 0.219 78 G C 1.891 176.828 174.900 0.063 0.000 1.135 78 G CA 1.373 46.554 45.100 0.136 0.000 0.767 78 G HN 0.807 nan 8.290 nan 0.000 0.550 79 L N 0.746 121.975 121.223 0.009 0.000 2.362 79 L HA -0.045 4.296 4.340 0.001 0.000 0.219 79 L C 2.974 179.832 176.870 -0.021 0.000 1.134 79 L CA 0.954 55.797 54.840 0.005 0.000 0.807 79 L CB -0.689 41.370 42.059 0.001 0.000 0.927 79 L HN 0.134 nan 8.230 nan 0.000 0.447 80 T N -1.425 113.041 114.554 -0.146 0.000 2.737 80 T HA -0.201 4.149 4.350 0.001 0.000 0.269 80 T C 1.529 176.154 174.700 -0.126 0.000 1.040 80 T CA 1.412 63.388 62.100 -0.207 0.000 1.142 80 T CB -0.295 68.319 68.868 -0.424 0.000 0.861 80 T HN 0.450 nan 8.240 nan 0.000 0.456 81 H N 0.097 119.288 119.070 0.201 0.000 2.539 81 H HA 0.244 4.801 4.556 0.000 0.000 0.269 81 H C 2.173 177.709 175.328 0.346 0.000 0.980 81 H CA 1.358 57.546 56.048 0.233 0.000 1.152 81 H CB 0.097 29.988 29.762 0.214 0.000 1.407 81 H HN 0.577 nan 8.280 nan 0.000 0.564 82 T N -3.682 111.093 114.554 0.368 0.000 3.048 82 T HA 0.087 4.437 4.350 0.001 0.000 0.254 82 T C 0.979 175.678 174.700 -0.001 0.000 0.942 82 T CA -0.178 62.073 62.100 0.252 0.000 0.931 82 T CB -0.013 68.929 68.868 0.124 0.000 1.220 82 T HN 0.039 nan 8.240 nan 0.000 0.503 83 S N 1.563 117.232 115.700 -0.051 0.000 2.399 83 S HA 0.449 4.919 4.470 0.001 0.000 0.301 83 S C 1.159 175.552 174.600 -0.345 0.000 1.093 83 S CA -0.587 57.511 58.200 -0.171 0.000 1.077 83 S CB 0.531 63.687 63.200 -0.073 0.000 0.980 83 S HN 0.259 nan 8.310 nan 0.000 0.494 84 V N 5.785 125.411 119.914 -0.480 0.000 2.548 84 V HA -0.080 4.041 4.120 0.001 0.000 0.249 84 V C 2.646 178.633 176.094 -0.178 0.000 1.055 84 V CA 1.950 63.998 62.300 -0.420 0.000 1.065 84 V CB -1.137 30.461 31.823 -0.375 0.000 0.681 84 V HN 0.917 nan 8.190 nan 0.000 0.462 85 A N 0.041 122.781 122.820 -0.133 0.000 1.908 85 A HA -0.212 4.108 4.320 0.001 0.000 0.218 85 A C 2.154 179.712 177.584 -0.043 0.000 1.181 85 A CA 2.063 54.061 52.037 -0.066 0.000 0.627 85 A CB -0.557 18.409 19.000 -0.055 0.000 0.818 85 A HN 0.437 nan 8.150 nan 0.000 0.445 86 L N -0.205 120.985 121.223 -0.056 0.000 2.093 86 L HA -0.075 4.265 4.340 0.001 0.000 0.208 86 L C 2.439 179.303 176.870 -0.009 0.000 1.085 86 L CA 2.136 56.956 54.840 -0.034 0.000 0.755 86 L CB -0.624 41.420 42.059 -0.026 0.000 0.904 86 L HN 0.492 nan 8.230 nan 0.000 0.435 87 R N -0.625 119.868 120.500 -0.012 0.000 2.073 87 R HA -0.169 4.172 4.340 0.001 0.000 0.234 87 R C 1.812 178.128 176.300 0.025 0.000 1.134 87 R CA 1.840 57.954 56.100 0.023 0.000 0.952 87 R CB -0.305 30.018 30.300 0.038 0.000 0.850 87 R HN 0.361 nan 8.270 nan 0.000 0.433 88 D N 0.325 120.732 120.400 0.011 0.000 2.144 88 D HA -0.131 4.510 4.640 0.001 0.000 0.199 88 D C 1.695 178.029 176.300 0.056 0.000 0.984 88 D CA 1.498 55.515 54.000 0.028 0.000 0.834 88 D CB -0.200 40.610 40.800 0.017 0.000 0.955 88 D HN 0.405 nan 8.370 nan 0.000 0.465 89 A N 0.186 123.044 122.820 0.064 0.000 1.898 89 A HA -0.158 4.162 4.320 0.001 0.000 0.216 89 A C 2.459 180.089 177.584 0.076 0.000 1.181 89 A CA 1.117 53.215 52.037 0.102 0.000 0.620 89 A CB -0.853 18.152 19.000 0.010 0.000 0.819 89 A HN 0.349 nan 8.150 nan 0.000 0.442 90 C N -0.706 118.620 119.300 0.044 0.000 2.432 90 C HA 0.137 4.597 4.460 0.001 0.000 0.282 90 C C 3.097 178.116 174.990 0.048 0.000 1.388 90 C CA 0.471 59.515 59.018 0.043 0.000 1.777 90 C CB -1.380 26.381 27.740 0.034 0.000 1.882 90 C HN 0.678 nan 8.230 nan 0.000 0.520 91 A N 0.212 123.062 122.820 0.050 0.000 2.121 91 A HA -0.135 4.185 4.320 0.001 0.000 0.218 91 A C 2.031 179.643 177.584 0.048 0.000 1.154 91 A CA 1.135 53.200 52.037 0.046 0.000 0.679 91 A CB -0.417 18.609 19.000 0.043 0.000 0.795 91 A HN 0.710 nan 8.150 nan 0.000 0.458 92 E N -0.398 119.838 120.200 0.060 0.000 2.216 92 E HA 0.048 4.398 4.350 0.001 0.000 0.192 92 E C -0.248 176.385 176.600 0.055 0.000 0.988 92 E CA -0.200 56.235 56.400 0.060 0.000 0.834 92 E CB -0.128 29.621 29.700 0.082 0.000 0.772 92 E HN 0.586 nan 8.360 nan 0.000 0.479 93 L N 1.928 123.185 121.223 0.056 0.000 2.534 93 L HA -0.047 4.293 4.340 0.001 0.000 0.271 93 L C 1.572 178.468 176.870 0.043 0.000 1.178 93 L CA -0.210 54.661 54.840 0.051 0.000 0.907 93 L CB 0.623 42.710 42.059 0.048 0.000 1.164 93 L HN 0.096 nan 8.230 nan 0.000 0.482 94 S N 1.647 117.372 115.700 0.042 0.000 2.456 94 S HA 0.167 4.638 4.470 0.001 0.000 0.224 94 S C 0.906 175.530 174.600 0.040 0.000 1.035 94 S CA 0.095 58.318 58.200 0.038 0.000 0.940 94 S CB 0.226 63.446 63.200 0.034 0.000 0.799 94 S HN 0.642 nan 8.310 nan 0.000 0.508 95 A N 2.888 125.734 122.820 0.042 0.000 2.332 95 A HA 0.651 4.971 4.320 0.001 0.000 0.258 95 A C -2.556 175.059 177.584 0.051 0.000 1.087 95 A CA -1.607 50.458 52.037 0.046 0.000 0.802 95 A CB -0.597 18.429 19.000 0.043 0.000 1.042 95 A HN 0.291 nan 8.150 nan 0.000 0.489 96 P HA 0.251 nan 4.420 nan 0.000 0.266 96 P C -0.907 176.423 177.300 0.050 0.000 1.195 96 P CA 0.099 63.243 63.100 0.073 0.000 0.768 96 P CB 0.332 32.117 31.700 0.141 0.000 0.838 97 L N 4.508 125.744 121.223 0.021 0.000 2.325 97 L HA 0.471 4.812 4.340 0.001 0.000 0.281 97 L C -1.239 175.604 176.870 -0.044 0.000 1.004 97 L CA -0.263 54.577 54.840 0.000 0.000 0.823 97 L CB 0.726 42.788 42.059 0.005 0.000 1.236 97 L HN 0.132 nan 8.230 nan 0.000 0.415 98 I N 4.259 124.795 120.570 -0.056 0.000 2.355 98 I HA 0.365 4.535 4.170 0.001 0.000 0.288 98 I C 0.136 176.175 176.117 -0.130 0.000 0.999 98 I CA -0.357 60.872 61.300 -0.118 0.000 1.163 98 I CB 1.259 39.183 38.000 -0.126 0.000 1.316 98 I HN 0.723 nan 8.210 nan 0.000 0.454 99 E N 5.704 125.807 120.200 -0.162 0.000 2.259 99 E HA 0.438 4.789 4.350 0.001 0.000 0.281 99 E C -1.378 175.014 176.600 -0.346 0.000 1.037 99 E CA -0.300 55.960 56.400 -0.234 0.000 0.854 99 E CB 1.277 30.858 29.700 -0.198 0.000 1.051 99 E HN 0.398 nan 8.360 nan 0.000 0.409 100 V N 5.835 125.474 119.914 -0.457 0.000 2.540 100 V HA 0.290 4.410 4.120 0.001 0.000 0.302 100 V C -0.751 174.976 176.094 -0.612 0.000 1.035 100 V CA -0.824 61.170 62.300 -0.511 0.000 0.873 100 V CB 1.710 33.168 31.823 -0.608 0.000 0.992 100 V HN 0.688 nan 8.190 nan 0.000 0.428 101 H N 4.443 123.424 119.070 -0.148 0.000 2.538 101 H HA 0.518 5.075 4.556 0.000 0.000 0.353 101 H C 0.773 176.077 175.328 -0.041 0.000 1.109 101 H CA -0.660 55.352 56.048 -0.060 0.000 1.192 101 H CB 2.391 32.149 29.762 -0.007 0.000 1.555 101 H HN 0.473 nan 8.280 nan 0.000 0.518 102 I N 1.035 121.716 120.570 0.186 0.000 2.163 102 I HA -0.196 3.974 4.170 0.001 0.000 0.240 102 I C 1.286 177.489 176.117 0.144 0.000 1.081 102 I CA 1.053 62.465 61.300 0.185 0.000 1.353 102 I CB -0.004 38.191 38.000 0.324 0.000 1.054 102 I HN 0.431 nan 8.210 nan 0.000 0.407 103 S N 1.027 116.819 115.700 0.153 0.000 2.632 103 S HA 0.122 4.592 4.470 0.001 0.000 0.267 103 S C 0.176 174.779 174.600 0.004 0.000 1.276 103 S CA -0.731 57.472 58.200 0.004 0.000 0.998 103 S CB 0.977 64.090 63.200 -0.146 0.000 0.953 103 S HN 0.224 nan 8.310 nan 0.000 0.547 104 N N 1.492 120.172 118.700 -0.033 0.000 2.421 104 N HA 0.050 4.790 4.740 0.001 0.000 0.260 104 N C 0.676 176.131 175.510 -0.092 0.000 1.173 104 N CA -0.127 52.910 53.050 -0.022 0.000 0.960 104 N CB 0.351 38.837 38.487 -0.002 0.000 1.273 104 N HN 0.544 nan 8.380 nan 0.000 0.497 105 V N 4.384 124.197 119.914 -0.168 0.000 3.078 105 V HA -0.137 3.983 4.120 0.001 0.000 0.265 105 V C 1.372 177.215 176.094 -0.418 0.000 1.122 105 V CA 1.447 63.555 62.300 -0.319 0.000 1.141 105 V CB -0.695 30.902 31.823 -0.376 0.000 0.735 105 V HN 0.700 nan 8.190 nan 0.000 0.498 106 H N -0.819 118.182 119.070 -0.114 0.000 2.563 106 H HA 0.301 4.857 4.556 0.000 0.000 0.264 106 H C 1.913 177.164 175.328 -0.128 0.000 0.957 106 H CA 0.918 56.887 56.048 -0.131 0.000 1.173 106 H CB 0.242 29.945 29.762 -0.099 0.000 1.420 106 H HN 0.510 nan 8.280 nan 0.000 0.551 107 A N 0.953 123.753 122.820 -0.034 0.000 2.345 107 A HA 0.168 4.488 4.320 0.001 0.000 0.225 107 A C 1.310 178.829 177.584 -0.109 0.000 1.243 107 A CA -0.210 51.792 52.037 -0.058 0.000 0.875 107 A CB 0.152 19.124 19.000 -0.046 0.000 0.929 107 A HN 0.158 nan 8.150 nan 0.000 0.502 108 R N -0.300 120.101 120.500 -0.165 0.000 3.139 108 R HA 0.461 4.801 4.340 0.001 0.000 0.218 108 R C -0.630 175.504 176.300 -0.275 0.000 1.637 108 R CA -0.930 55.040 56.100 -0.217 0.000 0.971 108 R CB -0.013 30.133 30.300 -0.257 0.000 2.211 108 R HN 0.225 nan 8.270 nan 0.000 0.535 109 E N 1.563 121.514 120.200 -0.415 0.000 2.418 109 E HA -0.080 4.271 4.350 0.001 0.000 0.261 109 E C 0.705 176.973 176.600 -0.553 0.000 1.070 109 E CA 0.086 56.163 56.400 -0.539 0.000 0.931 109 E CB 0.458 29.584 29.700 -0.957 0.000 0.954 109 E HN 0.360 nan 8.360 nan 0.000 0.439 110 E N 1.515 121.515 120.200 -0.332 0.000 2.110 110 E HA -0.160 4.190 4.350 0.001 0.000 0.193 110 E C 1.621 178.164 176.600 -0.095 0.000 0.988 110 E CA 0.891 57.203 56.400 -0.148 0.000 0.804 110 E CB -0.093 29.615 29.700 0.014 0.000 0.745 110 E HN 0.646 nan 8.360 nan 0.000 0.458 111 F N -0.300 119.640 119.950 -0.017 0.000 2.546 111 F HA 0.073 4.601 4.527 0.000 0.000 0.298 111 F C 1.750 177.439 175.800 -0.185 0.000 1.120 111 F CA 0.447 58.446 58.000 -0.003 0.000 1.456 111 F CB -0.434 38.552 39.000 -0.023 0.000 1.088 111 F HN -0.162 nan 8.300 nan 0.000 0.572 112 R N 0.505 120.659 120.500 -0.577 0.000 2.317 112 R HA 0.203 4.543 4.340 0.001 0.000 0.208 112 R C 1.281 177.310 176.300 -0.452 0.000 0.914 112 R CA 0.034 55.650 56.100 -0.806 0.000 1.060 112 R CB -0.087 29.722 30.300 -0.819 0.000 1.015 112 R HN 0.328 nan 8.270 nan 0.000 0.498 113 R N 0.307 120.564 120.500 -0.406 0.000 2.388 113 R HA 0.098 4.438 4.340 0.001 0.000 0.247 113 R C -0.126 175.840 176.300 -0.556 0.000 0.931 113 R CA 0.288 56.107 56.100 -0.468 0.000 1.082 113 R CB 0.415 30.431 30.300 -0.473 0.000 1.135 113 R HN 0.264 nan 8.270 nan 0.000 0.525 114 H N -0.514 118.572 119.070 0.028 0.000 2.535 114 H HA 0.100 4.656 4.556 0.001 0.000 0.232 114 H C -0.361 174.958 175.328 -0.015 0.000 1.405 114 H CA -0.396 55.652 56.048 0.000 0.000 1.224 114 H CB 0.709 30.442 29.762 -0.049 0.000 1.763 114 H HN -0.051 nan 8.280 nan 0.000 0.529 115 S N 0.532 116.310 115.700 0.130 0.000 2.552 115 S HA -0.068 4.402 4.470 0.001 0.000 0.289 115 S C 1.005 175.636 174.600 0.052 0.000 1.304 115 S CA -0.151 58.128 58.200 0.132 0.000 1.063 115 S CB 0.293 63.584 63.200 0.152 0.000 0.848 115 S HN 0.358 nan 8.310 nan 0.000 0.499 116 Y N 3.571 123.932 120.300 0.103 0.000 2.439 116 Y HA 0.101 4.651 4.550 0.000 0.000 0.292 116 Y C 1.683 177.615 175.900 0.053 0.000 1.130 116 Y CA 0.909 59.052 58.100 0.073 0.000 1.254 116 Y CB -0.020 38.474 38.460 0.056 0.000 1.000 116 Y HN 0.600 nan 8.280 nan 0.000 0.554 117 L N -2.222 119.112 121.223 0.186 0.000 2.298 117 L HA -0.074 4.267 4.340 0.001 0.000 0.209 117 L C 2.302 179.216 176.870 0.074 0.000 1.084 117 L CA 0.467 55.374 54.840 0.112 0.000 0.816 117 L CB -0.445 41.661 42.059 0.078 0.000 0.967 117 L HN -0.044 nan 8.230 nan 0.000 0.460 118 S N 0.685 116.430 115.700 0.075 0.000 2.374 118 S HA -0.118 4.352 4.470 0.001 0.000 0.227 118 S C -0.486 174.137 174.600 0.038 0.000 1.037 118 S CA 1.616 59.845 58.200 0.049 0.000 1.024 118 S CB -1.117 62.123 63.200 0.066 0.000 0.861 118 S HN 0.307 nan 8.310 nan 0.000 0.456 119 P HA 0.027 nan 4.420 nan 0.000 0.225 119 P C 1.126 178.450 177.300 0.039 0.000 1.148 119 P CA 0.768 63.894 63.100 0.044 0.000 0.779 119 P CB -0.205 31.529 31.700 0.056 0.000 0.780 120 I N -6.432 114.164 120.570 0.043 0.000 4.139 120 I HA 0.422 4.593 4.170 0.001 0.000 0.335 120 I C 0.812 176.941 176.117 0.021 0.000 1.327 120 I CA -0.539 60.783 61.300 0.036 0.000 1.112 120 I CB -0.111 37.918 38.000 0.048 0.000 1.058 120 I HN -0.296 nan 8.210 nan 0.000 0.396 121 A N 1.276 124.102 122.820 0.009 0.000 2.332 121 A HA 0.428 4.749 4.320 0.001 0.000 0.258 121 A C 1.298 178.864 177.584 -0.030 0.000 1.087 121 A CA 0.309 52.337 52.037 -0.015 0.000 0.802 121 A CB 0.222 19.201 19.000 -0.035 0.000 1.042 121 A HN 0.294 nan 8.150 nan 0.000 0.489 122 T N 0.468 114.992 114.554 -0.050 0.000 2.701 122 T HA 0.266 4.616 4.350 0.001 0.000 0.263 122 T C 0.985 175.604 174.700 -0.136 0.000 1.040 122 T CA 1.624 63.680 62.100 -0.073 0.000 1.147 122 T CB -0.226 68.601 68.868 -0.069 0.000 0.865 122 T HN 1.204 nan 8.240 nan 0.000 0.426 123 G N -0.479 108.207 108.800 -0.189 0.000 2.684 123 G HA2 0.558 4.519 3.960 0.001 0.000 0.290 123 G HA3 0.558 4.519 3.960 0.001 0.000 0.290 123 G C -2.049 172.744 174.900 -0.178 0.000 1.425 123 G CA -0.583 44.389 45.100 -0.213 0.000 0.822 123 G HN 0.146 nan 8.290 nan 0.000 0.482 124 V N 0.492 120.318 119.914 -0.147 0.000 2.638 124 V HA 0.557 4.678 4.120 0.001 0.000 0.306 124 V C -0.550 175.475 176.094 -0.114 0.000 1.052 124 V CA -0.548 61.680 62.300 -0.121 0.000 0.885 124 V CB 1.671 33.466 31.823 -0.046 0.000 0.999 124 V HN 0.647 nan 8.190 nan 0.000 0.424 125 I N 4.388 124.873 120.570 -0.142 0.000 2.389 125 I HA 0.650 4.820 4.170 0.001 0.000 0.288 125 I C -0.873 175.192 176.117 -0.087 0.000 0.999 125 I CA -0.769 60.464 61.300 -0.112 0.000 1.129 125 I CB 2.039 39.956 38.000 -0.139 0.000 1.288 125 I HN 0.288 nan 8.210 nan 0.000 0.444 126 V N 4.517 124.425 119.914 -0.010 0.000 2.760 126 V HA 0.618 4.738 4.120 0.001 0.000 0.309 126 V C 0.677 176.797 176.094 0.042 0.000 1.077 126 V CA -0.020 62.312 62.300 0.052 0.000 0.910 126 V CB 1.759 33.660 31.823 0.129 0.000 1.008 126 V HN 1.002 nan 8.190 nan 0.000 0.424 127 G N 3.924 112.750 108.800 0.044 0.000 2.148 127 G HA2 -0.216 3.744 3.960 0.001 0.000 0.254 127 G HA3 -0.216 3.744 3.960 0.001 0.000 0.254 127 G C 0.336 175.247 174.900 0.019 0.000 0.981 127 G CA 0.523 45.640 45.100 0.028 0.000 0.670 127 G HN 0.687 nan 8.290 nan 0.000 0.528 128 L N 0.290 121.522 121.223 0.014 0.000 2.700 128 L HA 0.467 4.808 4.340 0.001 0.000 0.234 128 L C 1.829 178.716 176.870 0.030 0.000 1.156 128 L CA 0.228 55.076 54.840 0.013 0.000 0.946 128 L CB -0.352 41.707 42.059 0.001 0.000 1.216 128 L HN 0.915 nan 8.230 nan 0.000 0.493 129 G N 0.900 109.728 108.800 0.047 0.000 2.569 129 G HA2 -0.352 3.609 3.960 0.001 0.000 0.259 129 G HA3 -0.352 3.609 3.960 0.001 0.000 0.259 129 G C 0.463 175.436 174.900 0.121 0.000 1.263 129 G CA 0.117 45.268 45.100 0.085 0.000 0.928 129 G HN 0.031 nan 8.290 nan 0.000 0.572 130 I N 0.990 121.657 120.570 0.162 0.000 2.361 130 I HA -0.074 4.097 4.170 0.001 0.000 0.251 130 I C 2.846 179.104 176.117 0.234 0.000 1.133 130 I CA 2.348 63.801 61.300 0.254 0.000 1.413 130 I CB -0.283 37.809 38.000 0.152 0.000 1.073 130 I HN 0.619 nan 8.210 nan 0.000 0.424 131 Q N 0.100 119.973 119.800 0.122 0.000 2.291 131 Q HA -0.168 4.173 4.340 0.001 0.000 0.206 131 Q C 2.232 178.272 176.000 0.067 0.000 0.976 131 Q CA 1.238 57.093 55.803 0.087 0.000 0.875 131 Q CB -0.298 28.471 28.738 0.052 0.000 0.927 131 Q HN 0.618 nan 8.270 nan 0.000 0.450 132 G N -0.450 108.364 108.800 0.025 0.000 2.450 132 G HA2 -0.267 3.693 3.960 0.001 0.000 0.220 132 G HA3 -0.267 3.693 3.960 0.001 0.000 0.220 132 G C 0.795 175.624 174.900 -0.118 0.000 1.130 132 G CA 0.753 45.805 45.100 -0.080 0.000 0.760 132 G HN 0.405 nan 8.290 nan 0.000 0.557 133 Y N 0.518 120.815 120.300 -0.005 0.000 2.200 133 Y HA 0.021 4.572 4.550 0.000 0.000 0.290 133 Y C 2.797 178.694 175.900 -0.006 0.000 1.137 133 Y CA 0.884 58.976 58.100 -0.013 0.000 1.163 133 Y CB -0.224 38.224 38.460 -0.021 0.000 0.988 133 Y HN 0.071 nan 8.280 nan 0.000 0.518 134 L N -0.720 120.599 121.223 0.160 0.000 2.093 134 L HA -0.186 4.154 4.340 0.001 0.000 0.208 134 L C 2.077 178.989 176.870 0.070 0.000 1.085 134 L CA 1.031 55.928 54.840 0.094 0.000 0.755 134 L CB -0.700 41.402 42.059 0.071 0.000 0.904 134 L HN 0.280 nan 8.230 nan 0.000 0.435 135 L N -0.089 121.167 121.223 0.056 0.000 2.156 135 L HA -0.105 4.235 4.340 0.001 0.000 0.208 135 L C 2.912 179.822 176.870 0.066 0.000 1.095 135 L CA 0.890 55.760 54.840 0.050 0.000 0.770 135 L CB -0.701 41.374 42.059 0.026 0.000 0.914 135 L HN 0.210 nan 8.230 nan 0.000 0.439 136 A N 0.299 123.143 122.820 0.040 0.000 1.902 136 A HA -0.144 4.176 4.320 0.001 0.000 0.217 136 A C 2.270 179.922 177.584 0.114 0.000 1.181 136 A CA 1.288 53.352 52.037 0.045 0.000 0.623 136 A CB -0.627 18.363 19.000 -0.017 0.000 0.818 136 A HN 0.334 nan 8.150 nan 0.000 0.443 137 L N -1.177 120.103 121.223 0.095 0.000 2.046 137 L HA -0.191 4.150 4.340 0.001 0.000 0.208 137 L C 2.803 179.728 176.870 0.091 0.000 1.077 137 L CA 1.801 56.693 54.840 0.087 0.000 0.747 137 L CB -0.414 41.684 42.059 0.065 0.000 0.896 137 L HN 0.445 nan 8.230 nan 0.000 0.432 138 R N -0.842 119.714 120.500 0.094 0.000 2.096 138 R HA -0.246 4.094 4.340 0.001 0.000 0.235 138 R C 2.447 178.820 176.300 0.121 0.000 1.127 138 R CA 1.629 57.782 56.100 0.087 0.000 0.968 138 R CB -0.412 29.935 30.300 0.078 0.000 0.861 138 R HN 0.305 nan 8.270 nan 0.000 0.440 139 Y N 0.963 121.289 120.300 0.043 0.000 2.128 139 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 139 Y C 1.728 177.692 175.900 0.107 0.000 1.154 139 Y CA 1.821 59.958 58.100 0.062 0.000 1.149 139 Y CB -0.204 38.238 38.460 -0.030 0.000 0.976 139 Y HN 0.037 nan 8.280 nan 0.000 0.505 140 L N -0.310 120.972 121.223 0.099 0.000 2.093 140 L HA -0.149 4.191 4.340 0.001 0.000 0.208 140 L C 2.774 179.640 176.870 -0.008 0.000 1.085 140 L CA 0.986 55.843 54.840 0.027 0.000 0.755 140 L CB -0.891 41.229 42.059 0.101 0.000 0.904 140 L HN 0.338 nan 8.230 nan 0.000 0.435 141 A N -0.299 122.527 122.820 0.009 0.000 1.969 141 A HA -0.210 4.110 4.320 0.001 0.000 0.218 141 A C 2.164 179.727 177.584 -0.036 0.000 1.169 141 A CA 1.640 53.674 52.037 -0.005 0.000 0.635 141 A CB -0.296 18.708 19.000 0.008 0.000 0.810 141 A HN 0.323 nan 8.150 nan 0.000 0.445 142 E N -1.072 119.100 120.200 -0.048 0.000 2.371 142 E HA 0.072 4.422 4.350 0.001 0.000 0.194 142 E C 0.175 176.618 176.600 -0.261 0.000 1.012 142 E CA 0.336 56.669 56.400 -0.112 0.000 0.860 142 E CB -0.042 29.616 29.700 -0.071 0.000 0.811 142 E HN 0.775 nan 8.360 nan 0.000 0.502 143 H N 0.000 118.900 119.070 -0.283 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.880 56.048 -0.280 0.000 1.023 143 H CB 0.000 29.451 29.762 -0.519 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496