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_E DATA FIRST_RESID 2 DATA SEQUENCE ELIVNVINGP NLGRLGRREP AVYGGTTHDE LVALIEREAA ELGLKAVVRQ DATA SEQUENCE SDSEAQLLDW IHQAADAAEP VILNAGGLTH TSVALRDACA ELSAPLIEVH DATA SEQUENCE ISNVHAREEF RRHSYLSPIA TGVIVGLGIQ GYLLALRYLA EHV 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 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 2 E CB 0.000 nan 29.700 nan 0.000 0.812 3 L N 1.601 122.823 121.223 -0.002 0.000 2.410 3 L HA 0.776 5.116 4.340 0.000 0.000 0.273 3 L C 0.840 177.711 176.870 0.001 0.000 1.152 3 L CA -0.134 54.707 54.840 0.002 0.000 0.855 3 L CB -0.731 41.331 42.059 0.004 0.000 1.129 3 L HN 0.535 nan 8.230 nan 0.000 0.463 4 I N 3.522 124.093 120.570 0.001 0.000 2.342 4 I HA 0.500 4.670 4.170 0.000 0.000 0.291 4 I C -0.108 176.010 176.117 0.001 0.000 1.010 4 I CA -0.557 60.741 61.300 -0.004 0.000 1.308 4 I CB 1.479 39.475 38.000 -0.006 0.000 1.400 4 I HN 0.486 nan 8.210 nan 0.000 0.488 5 V N 6.563 126.475 119.914 -0.004 0.000 2.448 5 V HA 0.310 4.430 4.120 0.000 0.000 0.295 5 V C -0.153 175.931 176.094 -0.016 0.000 1.025 5 V CA -0.889 61.413 62.300 0.003 0.000 0.859 5 V CB 1.694 33.526 31.823 0.016 0.000 0.988 5 V HN 0.623 nan 8.190 nan 0.000 0.431 6 N N 3.596 122.289 118.700 -0.013 0.000 2.420 6 N HA 0.322 5.062 4.740 0.000 0.000 0.249 6 N C -0.712 174.786 175.510 -0.020 0.000 1.033 6 N CA -0.165 52.861 53.050 -0.040 0.000 0.944 6 N CB 2.084 40.552 38.487 -0.032 0.000 1.113 6 N HN 0.387 nan 8.380 nan 0.000 0.502 7 V N 4.674 124.563 119.914 -0.042 0.000 2.318 7 V HA 0.395 4.515 4.120 0.000 0.000 0.271 7 V C 0.417 176.500 176.094 -0.019 0.000 1.030 7 V CA -0.528 61.776 62.300 0.006 0.000 0.844 7 V CB 0.444 32.272 31.823 0.008 0.000 1.015 7 V HN 0.465 nan 8.190 nan 0.000 0.460 8 I N 5.208 125.806 120.570 0.045 0.000 2.362 8 I HA 0.453 4.623 4.170 0.000 0.000 0.289 8 I C -0.221 175.984 176.117 0.147 0.000 0.994 8 I CA -0.336 61.008 61.300 0.074 0.000 1.158 8 I CB 1.520 39.601 38.000 0.134 0.000 1.315 8 I HN 0.482 nan 8.210 nan 0.000 0.451 9 N N 4.272 123.071 118.700 0.165 0.000 2.399 9 N HA 0.496 5.236 4.740 0.000 0.000 0.295 9 N C 0.073 175.671 175.510 0.147 0.000 1.048 9 N CA -0.230 52.926 53.050 0.177 0.000 0.886 9 N CB 2.331 40.942 38.487 0.207 0.000 1.185 9 N HN 0.748 nan 8.380 nan 0.000 0.487 10 G N 1.074 109.940 108.800 0.109 0.000 2.543 10 G HA2 0.398 4.358 3.960 0.000 0.000 0.267 10 G HA3 0.398 4.358 3.960 0.000 0.000 0.267 10 G C -2.595 172.323 174.900 0.029 0.000 1.406 10 G CA -1.237 43.907 45.100 0.072 0.000 1.048 10 G HN 0.285 nan 8.290 nan 0.000 0.548 11 P HA 0.019 nan 4.420 nan 0.000 0.261 11 P C 0.027 177.312 177.300 -0.025 0.000 1.173 11 P CA 0.586 63.681 63.100 -0.009 0.000 0.760 11 P CB 0.323 32.024 31.700 0.002 0.000 0.783 12 N N 0.570 119.241 118.700 -0.049 0.000 2.972 12 N HA -0.181 4.559 4.740 0.000 0.000 0.225 12 N C 0.704 176.145 175.510 -0.116 0.000 0.883 12 N CA 0.874 53.880 53.050 -0.074 0.000 1.010 12 N CB -1.661 36.787 38.487 -0.065 0.000 1.052 12 N HN 0.324 nan 8.380 nan 0.000 0.598 13 L N 0.720 121.881 121.223 -0.103 0.000 2.395 13 L HA 0.091 4.431 4.340 0.000 0.000 0.218 13 L C 2.353 179.132 176.870 -0.153 0.000 1.130 13 L CA 1.376 56.163 54.840 -0.088 0.000 0.826 13 L CB -0.136 41.929 42.059 0.010 0.000 0.941 13 L HN 0.320 nan 8.230 nan 0.000 0.451 14 G N -0.818 107.828 108.800 -0.257 0.000 2.679 14 G HA2 -0.127 3.833 3.960 0.000 0.000 0.212 14 G HA3 -0.127 3.833 3.960 0.000 0.000 0.212 14 G C 1.585 176.420 174.900 -0.107 0.000 1.137 14 G CA -0.025 44.886 45.100 -0.314 0.000 0.787 14 G HN 0.144 nan 8.290 nan 0.000 0.534 15 R N -0.301 120.154 120.500 -0.075 0.000 2.334 15 R HA 0.258 4.598 4.340 0.000 0.000 0.216 15 R C 0.684 176.980 176.300 -0.007 0.000 0.905 15 R CA -0.414 55.666 56.100 -0.034 0.000 1.064 15 R CB -0.297 29.980 30.300 -0.038 0.000 1.046 15 R HN 0.310 nan 8.270 nan 0.000 0.508 16 L N 0.250 121.474 121.223 0.002 0.000 2.573 16 L HA -0.112 4.228 4.340 0.000 0.000 0.290 16 L C 1.595 178.499 176.870 0.057 0.000 1.247 16 L CA 1.393 56.256 54.840 0.038 0.000 0.876 16 L CB 0.180 42.284 42.059 0.075 0.000 1.123 16 L HN 0.485 nan 8.230 nan 0.000 0.505 17 G N 2.646 111.487 108.800 0.069 0.000 2.784 17 G HA2 -0.268 3.692 3.960 0.000 0.000 0.204 17 G HA3 -0.268 3.692 3.960 0.000 0.000 0.204 17 G C 0.962 175.898 174.900 0.059 0.000 1.300 17 G CA 0.262 45.398 45.100 0.060 0.000 0.863 17 G HN 0.711 nan 8.290 nan 0.000 0.541 18 R N 0.839 121.370 120.500 0.052 0.000 2.237 18 R HA 0.390 4.730 4.340 0.000 0.000 0.195 18 R C 1.358 177.697 176.300 0.065 0.000 0.956 18 R CA 0.260 56.390 56.100 0.050 0.000 1.029 18 R CB 0.156 30.477 30.300 0.036 0.000 0.972 18 R HN 0.354 nan 8.270 nan 0.000 0.493 19 R N 3.111 123.655 120.500 0.074 0.000 2.296 19 R HA -0.008 4.332 4.340 0.000 0.000 0.323 19 R C -0.677 175.746 176.300 0.204 0.000 1.067 19 R CA 0.112 56.273 56.100 0.102 0.000 0.946 19 R CB 0.289 30.612 30.300 0.039 0.000 0.991 19 R HN 0.290 nan 8.270 nan 0.000 0.448 20 E N 3.882 124.195 120.200 0.188 0.000 2.024 20 E HA -0.206 4.144 4.350 0.000 0.000 0.163 20 E C -1.897 174.796 176.600 0.155 0.000 1.490 20 E CA -0.263 56.241 56.400 0.175 0.000 0.586 20 E CB -0.322 29.502 29.700 0.206 0.000 1.041 20 E HN 0.616 nan 8.360 nan 0.000 0.296 21 P HA -0.238 nan 4.420 nan 0.000 0.216 21 P C 1.299 178.625 177.300 0.042 0.000 1.150 21 P CA 1.798 64.948 63.100 0.084 0.000 0.837 21 P CB 0.162 31.897 31.700 0.058 0.000 0.786 22 A N -1.178 121.648 122.820 0.009 0.000 2.121 22 A HA -0.066 4.254 4.320 0.000 0.000 0.218 22 A C 2.121 179.657 177.584 -0.079 0.000 1.154 22 A CA 1.370 53.392 52.037 -0.024 0.000 0.679 22 A CB -1.217 17.768 19.000 -0.025 0.000 0.795 22 A HN 0.081 nan 8.150 nan 0.000 0.458 23 V N -2.661 117.166 119.914 -0.145 0.000 2.672 23 V HA -0.037 4.083 4.120 0.000 0.000 0.242 23 V C 1.701 177.550 176.094 -0.408 0.000 1.059 23 V CA 1.142 63.218 62.300 -0.373 0.000 1.081 23 V CB -0.637 30.797 31.823 -0.648 0.000 0.752 23 V HN 0.658 nan 8.190 nan 0.000 0.472 24 Y N 0.237 120.560 120.300 0.038 0.000 2.481 24 Y HA 0.579 5.129 4.550 0.000 0.000 0.247 24 Y C 1.298 177.231 175.900 0.056 0.000 1.151 24 Y CA 0.379 58.513 58.100 0.055 0.000 1.238 24 Y CB 0.774 39.274 38.460 0.067 0.000 1.179 24 Y HN 0.338 nan 8.280 nan 0.000 0.524 25 G N 0.220 109.108 108.800 0.147 0.000 2.757 25 G HA2 -0.101 3.859 3.960 0.000 0.000 0.638 25 G HA3 -0.101 3.859 3.960 0.000 0.000 0.638 25 G C 0.673 175.634 174.900 0.102 0.000 1.344 25 G CA -0.445 44.718 45.100 0.105 0.000 0.855 25 G HN 0.441 nan 8.290 nan 0.000 0.537 26 G N -0.966 107.877 108.800 0.071 0.000 3.088 26 G HA2 0.448 4.408 3.960 0.000 0.000 0.217 26 G HA3 0.448 4.408 3.960 0.000 0.000 0.217 26 G C 0.689 175.619 174.900 0.050 0.000 1.159 26 G CA 1.216 46.350 45.100 0.058 0.000 0.760 26 G HN 1.080 nan 8.290 nan 0.000 0.550 27 T N 2.053 116.640 114.554 0.054 0.000 2.814 27 T HA 0.393 4.743 4.350 0.000 0.000 0.297 27 T C 0.910 175.632 174.700 0.038 0.000 0.956 27 T CA -0.072 62.050 62.100 0.036 0.000 1.123 27 T CB 1.245 70.130 68.868 0.029 0.000 0.902 27 T HN 0.301 nan 8.240 nan 0.000 0.528 28 T N 0.274 114.843 114.554 0.025 0.000 2.788 28 T HA 0.110 4.460 4.350 0.000 0.000 0.287 28 T C 1.281 175.998 174.700 0.029 0.000 1.007 28 T CA -0.585 61.537 62.100 0.038 0.000 1.005 28 T CB 0.668 69.555 68.868 0.032 0.000 1.012 28 T HN 0.697 nan 8.240 nan 0.000 0.530 29 H N 0.412 119.462 119.070 -0.034 0.000 2.357 29 H HA -0.090 4.466 4.556 0.000 0.000 0.301 29 H C 1.280 176.568 175.328 -0.066 0.000 1.082 29 H CA 2.067 58.080 56.048 -0.058 0.000 1.342 29 H CB -0.077 29.654 29.762 -0.050 0.000 1.389 29 H HN 0.690 nan 8.280 nan 0.000 0.511 30 D N 0.699 121.101 120.400 0.002 0.000 2.123 30 D HA -0.140 4.500 4.640 0.000 0.000 0.196 30 D C 2.125 178.365 176.300 -0.100 0.000 0.992 30 D CA 1.074 55.047 54.000 -0.046 0.000 0.833 30 D CB -0.269 40.533 40.800 0.004 0.000 0.954 30 D HN 0.574 nan 8.370 nan 0.000 0.455 31 E N -0.199 119.955 120.200 -0.076 0.000 2.153 31 E HA -0.148 4.202 4.350 0.000 0.000 0.194 31 E C 2.023 178.549 176.600 -0.123 0.000 0.988 31 E CA 0.249 56.604 56.400 -0.076 0.000 0.811 31 E CB -0.025 29.651 29.700 -0.040 0.000 0.746 31 E HN 0.120 nan 8.360 nan 0.000 0.466 32 L N 0.423 121.531 121.223 -0.193 0.000 2.027 32 L HA -0.138 4.202 4.340 0.000 0.000 0.206 32 L C 2.168 178.839 176.870 -0.332 0.000 1.074 32 L CA 1.303 55.976 54.840 -0.278 0.000 0.745 32 L CB -0.333 41.498 42.059 -0.380 0.000 0.898 32 L HN -0.064 nan 8.230 nan 0.000 0.433 33 V N 0.379 120.056 119.914 -0.395 0.000 2.255 33 V HA -0.349 3.771 4.120 0.000 0.000 0.247 33 V C 2.825 178.807 176.094 -0.187 0.000 1.051 33 V CA 1.896 64.007 62.300 -0.315 0.000 1.018 33 V CB -1.485 30.174 31.823 -0.273 0.000 0.641 33 V HN 0.625 nan 8.190 nan 0.000 0.445 34 A N -0.576 122.158 122.820 -0.144 0.000 1.933 34 A HA -0.192 4.128 4.320 0.000 0.000 0.218 34 A C 2.164 179.699 177.584 -0.083 0.000 1.175 34 A CA 2.085 54.066 52.037 -0.094 0.000 0.628 34 A CB -0.553 18.405 19.000 -0.070 0.000 0.814 34 A HN 0.460 nan 8.150 nan 0.000 0.444 35 L N -0.129 121.038 121.223 -0.094 0.000 2.056 35 L HA -0.083 4.257 4.340 0.000 0.000 0.207 35 L C 2.250 179.081 176.870 -0.066 0.000 1.078 35 L CA 1.681 56.479 54.840 -0.069 0.000 0.749 35 L CB -0.333 41.686 42.059 -0.066 0.000 0.901 35 L HN 0.433 nan 8.230 nan 0.000 0.433 36 I N -0.657 119.852 120.570 -0.101 0.000 2.226 36 I HA -0.288 3.882 4.170 0.000 0.000 0.245 36 I C 2.344 178.425 176.117 -0.060 0.000 1.100 36 I CA 1.373 62.623 61.300 -0.082 0.000 1.374 36 I CB -0.361 37.555 38.000 -0.140 0.000 1.057 36 I HN 0.349 nan 8.210 nan 0.000 0.413 37 E N 0.496 120.653 120.200 -0.073 0.000 2.110 37 E HA -0.202 4.148 4.350 0.000 0.000 0.193 37 E C 2.369 178.947 176.600 -0.038 0.000 0.988 37 E CA 0.956 57.322 56.400 -0.056 0.000 0.804 37 E CB -0.019 29.643 29.700 -0.062 0.000 0.745 37 E HN 0.439 nan 8.360 nan 0.000 0.458 38 R N 0.512 120.991 120.500 -0.036 0.000 2.062 38 R HA -0.129 4.211 4.340 0.000 0.000 0.229 38 R C 2.332 178.622 176.300 -0.015 0.000 1.128 38 R CA 1.229 57.315 56.100 -0.024 0.000 0.960 38 R CB -0.161 30.125 30.300 -0.024 0.000 0.855 38 R HN 0.040 nan 8.270 nan 0.000 0.432 39 E N 1.006 121.199 120.200 -0.013 0.000 2.077 39 E HA -0.160 4.190 4.350 0.000 0.000 0.193 39 E C 1.795 178.397 176.600 0.002 0.000 0.989 39 E CA 1.611 58.010 56.400 -0.001 0.000 0.800 39 E CB -0.103 29.602 29.700 0.008 0.000 0.746 39 E HN 0.337 nan 8.360 nan 0.000 0.452 40 A N 0.589 123.407 122.820 -0.003 0.000 1.898 40 A HA -0.013 4.307 4.320 0.000 0.000 0.216 40 A C 2.410 179.992 177.584 -0.004 0.000 1.181 40 A CA 1.858 53.895 52.037 -0.000 0.000 0.620 40 A CB -0.926 18.070 19.000 -0.006 0.000 0.819 40 A HN 0.378 nan 8.150 nan 0.000 0.442 41 A N -0.602 122.212 122.820 -0.010 0.000 2.015 41 A HA -0.137 4.183 4.320 0.000 0.000 0.219 41 A C 1.965 179.545 177.584 -0.007 0.000 1.163 41 A CA 1.624 53.655 52.037 -0.010 0.000 0.646 41 A CB -0.433 18.558 19.000 -0.014 0.000 0.806 41 A HN 0.660 nan 8.150 nan 0.000 0.448 42 E N -0.350 119.847 120.200 -0.005 0.000 2.208 42 E HA -0.044 4.306 4.350 0.000 0.000 0.193 42 E C 1.204 177.804 176.600 -0.001 0.000 0.988 42 E CA 0.587 56.986 56.400 -0.002 0.000 0.828 42 E CB -0.074 29.626 29.700 -0.001 0.000 0.763 42 E HN 0.639 nan 8.360 nan 0.000 0.478 43 L N -0.557 120.666 121.223 0.001 0.000 2.611 43 L HA 0.252 4.592 4.340 0.000 0.000 0.229 43 L C 1.136 178.005 176.870 -0.001 0.000 1.137 43 L CA 0.318 55.159 54.840 0.003 0.000 0.901 43 L CB 0.514 42.579 42.059 0.010 0.000 1.098 43 L HN 0.276 nan 8.230 nan 0.000 0.456 44 G N 0.607 109.405 108.800 -0.003 0.000 2.147 44 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 44 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 44 G C -0.006 174.892 174.900 -0.005 0.000 1.005 44 G CA 0.121 45.218 45.100 -0.005 0.000 0.713 44 G HN 0.256 nan 8.290 nan 0.000 0.515 45 L N -1.110 120.111 121.223 -0.003 0.000 2.304 45 L HA 0.770 5.110 4.340 0.000 0.000 0.268 45 L C 0.338 177.203 176.870 -0.007 0.000 1.010 45 L CA -1.239 53.600 54.840 -0.002 0.000 0.813 45 L CB 1.699 43.761 42.059 0.005 0.000 1.315 45 L HN -0.085 nan 8.230 nan 0.000 0.445 46 K N 1.490 121.884 120.400 -0.010 0.000 2.559 46 K HA 0.580 4.900 4.320 0.000 0.000 0.249 46 K C -1.298 175.288 176.600 -0.023 0.000 0.958 46 K CA -0.381 55.896 56.287 -0.018 0.000 0.901 46 K CB 1.779 34.268 32.500 -0.018 0.000 1.124 46 K HN 0.702 nan 8.250 nan 0.000 0.437 47 A N 3.760 126.561 122.820 -0.031 0.000 2.289 47 A HA 0.425 4.745 4.320 0.000 0.000 0.298 47 A C -0.380 177.164 177.584 -0.066 0.000 1.208 47 A CA -0.548 51.464 52.037 -0.042 0.000 0.845 47 A CB 0.658 19.633 19.000 -0.042 0.000 1.125 47 A HN 0.375 nan 8.150 nan 0.000 0.517 48 V N 4.671 124.536 119.914 -0.082 0.000 2.311 48 V HA 0.247 4.367 4.120 0.000 0.000 0.275 48 V C -0.175 175.819 176.094 -0.166 0.000 1.022 48 V CA -0.384 61.842 62.300 -0.124 0.000 0.830 48 V CB 0.992 32.734 31.823 -0.135 0.000 1.012 48 V HN 0.603 nan 8.190 nan 0.000 0.452 49 V N 6.477 126.290 119.914 -0.168 0.000 2.383 49 V HA 0.563 4.683 4.120 0.000 0.000 0.275 49 V C 0.205 176.167 176.094 -0.220 0.000 1.036 49 V CA -0.554 61.640 62.300 -0.177 0.000 0.889 49 V CB 1.184 32.901 31.823 -0.176 0.000 0.985 49 V HN 0.806 nan 8.190 nan 0.000 0.459 50 R N 3.174 123.499 120.500 -0.291 0.000 2.621 50 R HA 0.557 4.897 4.340 0.000 0.000 0.284 50 R C -1.147 175.059 176.300 -0.158 0.000 0.998 50 R CA -0.717 55.111 56.100 -0.453 0.000 0.895 50 R CB 2.449 31.941 30.300 -1.348 0.000 1.195 50 R HN 0.629 nan 8.270 nan 0.000 0.450 51 Q N 1.636 121.465 119.800 0.049 0.000 2.375 51 Q HA 0.535 4.875 4.340 0.000 0.000 0.271 51 Q C -1.606 174.572 176.000 0.297 0.000 1.074 51 Q CA -0.254 55.628 55.803 0.131 0.000 0.808 51 Q CB 2.527 31.122 28.738 -0.239 0.000 1.327 51 Q HN 0.608 nan 8.270 nan 0.000 0.441 52 S N 2.181 118.027 115.700 0.242 0.000 2.537 52 S HA 0.324 4.794 4.470 0.000 0.000 0.270 52 S C -0.786 173.821 174.600 0.011 0.000 1.142 52 S CA -0.470 57.791 58.200 0.100 0.000 0.870 52 S CB 1.083 64.262 63.200 -0.035 0.000 1.112 52 S HN 0.586 nan 8.310 nan 0.000 0.466 53 D N 1.601 121.986 120.400 -0.026 0.000 2.349 53 D HA 0.138 4.778 4.640 0.000 0.000 0.215 53 D C 0.393 176.663 176.300 -0.051 0.000 1.016 53 D CA 0.560 54.540 54.000 -0.034 0.000 0.870 53 D CB 0.427 41.207 40.800 -0.033 0.000 0.917 53 D HN 0.323 nan 8.370 nan 0.000 0.524 54 S N 0.436 116.086 115.700 -0.084 0.000 2.452 54 S HA 0.072 4.542 4.470 0.000 0.000 0.284 54 S C 1.139 175.658 174.600 -0.136 0.000 1.171 54 S CA -0.597 57.536 58.200 -0.111 0.000 1.064 54 S CB 1.605 64.721 63.200 -0.140 0.000 0.967 54 S HN 0.063 nan 8.310 nan 0.000 0.484 55 E N 4.603 124.741 120.200 -0.102 0.000 2.058 55 E HA -0.169 4.181 4.350 0.000 0.000 0.194 55 E C 2.005 178.518 176.600 -0.145 0.000 0.997 55 E CA 1.416 57.755 56.400 -0.102 0.000 0.801 55 E CB -0.301 29.356 29.700 -0.072 0.000 0.746 55 E HN 0.869 nan 8.360 nan 0.000 0.450 56 A N 0.756 123.490 122.820 -0.143 0.000 1.917 56 A HA -0.292 4.028 4.320 0.000 0.000 0.219 56 A C 2.132 179.560 177.584 -0.261 0.000 1.182 56 A CA 1.993 53.936 52.037 -0.158 0.000 0.633 56 A CB -0.715 18.213 19.000 -0.120 0.000 0.819 56 A HN 0.340 nan 8.150 nan 0.000 0.448 57 Q N -0.038 119.550 119.800 -0.354 0.000 2.079 57 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 57 Q C 1.846 177.336 176.000 -0.849 0.000 0.974 57 Q CA 1.628 57.038 55.803 -0.656 0.000 0.840 57 Q CB -0.489 27.825 28.738 -0.707 0.000 0.898 57 Q HN 0.674 nan 8.270 nan 0.000 0.430 58 L N -0.402 120.534 121.223 -0.478 0.000 2.046 58 L HA -0.167 4.173 4.340 0.000 0.000 0.208 58 L C 2.331 179.088 176.870 -0.190 0.000 1.077 58 L CA 0.952 55.668 54.840 -0.206 0.000 0.747 58 L CB -0.586 41.437 42.059 -0.059 0.000 0.896 58 L HN 0.269 nan 8.230 nan 0.000 0.432 59 L N -0.243 120.814 121.223 -0.277 0.000 2.042 59 L HA -0.260 4.080 4.340 0.000 0.000 0.210 59 L C 2.263 178.711 176.870 -0.702 0.000 1.076 59 L CA 1.558 56.134 54.840 -0.440 0.000 0.749 59 L CB -0.622 41.240 42.059 -0.328 0.000 0.893 59 L HN 0.287 nan 8.230 nan 0.000 0.432 60 D N -0.650 119.504 120.400 -0.411 0.000 2.123 60 D HA -0.226 4.414 4.640 0.000 0.000 0.196 60 D C 2.004 178.288 176.300 -0.027 0.000 0.992 60 D CA 1.254 55.141 54.000 -0.189 0.000 0.833 60 D CB -0.009 40.673 40.800 -0.197 0.000 0.954 60 D HN 0.207 nan 8.370 nan 0.000 0.455 61 W N 0.560 121.807 121.300 -0.088 0.000 2.388 61 W HA -0.034 4.626 4.660 0.000 0.000 0.294 61 W C 2.115 178.606 176.519 -0.048 0.000 1.212 61 W CA 0.109 57.427 57.345 -0.045 0.000 1.271 61 W CB -0.818 28.621 29.460 -0.034 0.000 1.126 61 W HN 0.121 nan 8.180 nan 0.000 0.535 62 I N -0.501 120.131 120.570 0.104 0.000 2.252 62 I HA -0.263 3.907 4.170 0.000 0.000 0.245 62 I C 2.042 178.209 176.117 0.083 0.000 1.102 62 I CA 1.545 62.870 61.300 0.041 0.000 1.385 62 I CB -1.611 36.364 38.000 -0.042 0.000 1.064 62 I HN 0.148 nan 8.210 nan 0.000 0.414 63 H N 0.474 119.590 119.070 0.077 0.000 2.352 63 H HA -0.192 4.364 4.556 0.000 0.000 0.299 63 H C 2.310 177.677 175.328 0.064 0.000 1.097 63 H CA 1.262 57.342 56.048 0.054 0.000 1.311 63 H CB 0.030 29.812 29.762 0.034 0.000 1.377 63 H HN 0.427 nan 8.280 nan 0.000 0.504 64 Q N 0.216 120.141 119.800 0.209 0.000 2.119 64 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 64 Q C 2.637 178.703 176.000 0.111 0.000 0.972 64 Q CA 0.966 56.859 55.803 0.151 0.000 0.847 64 Q CB 0.012 28.851 28.738 0.168 0.000 0.903 64 Q HN 0.486 nan 8.270 nan 0.000 0.433 65 A N 0.920 123.805 122.820 0.109 0.000 1.930 65 A HA -0.072 4.248 4.320 0.000 0.000 0.217 65 A C 2.249 179.877 177.584 0.073 0.000 1.175 65 A CA 1.438 53.521 52.037 0.077 0.000 0.627 65 A CB -0.635 18.407 19.000 0.070 0.000 0.815 65 A HN 0.386 nan 8.150 nan 0.000 0.443 66 A N 0.019 122.893 122.820 0.090 0.000 1.898 66 A HA -0.150 4.170 4.320 0.000 0.000 0.216 66 A C 1.764 179.385 177.584 0.063 0.000 1.181 66 A CA 1.792 53.877 52.037 0.079 0.000 0.620 66 A CB -0.506 18.554 19.000 0.099 0.000 0.819 66 A HN 0.420 nan 8.150 nan 0.000 0.442 67 D N -0.103 120.338 120.400 0.068 0.000 2.178 67 D HA 0.021 4.661 4.640 0.000 0.000 0.202 67 D C 1.890 178.215 176.300 0.042 0.000 0.974 67 D CA 1.409 55.438 54.000 0.050 0.000 0.841 67 D CB -0.185 40.647 40.800 0.052 0.000 0.953 67 D HN 0.432 nan 8.370 nan 0.000 0.478 68 A N 0.006 122.854 122.820 0.046 0.000 2.238 68 A HA 0.487 4.807 4.320 0.000 0.000 0.210 68 A C 1.249 178.852 177.584 0.033 0.000 1.179 68 A CA 0.880 52.939 52.037 0.036 0.000 0.827 68 A CB -0.016 19.006 19.000 0.036 0.000 0.856 68 A HN 0.175 nan 8.150 nan 0.000 0.488 69 A N 0.018 122.860 122.820 0.037 0.000 2.687 69 A HA -0.185 4.135 4.320 0.000 0.000 0.299 69 A C -0.067 177.537 177.584 0.033 0.000 1.497 69 A CA 1.256 53.315 52.037 0.035 0.000 0.751 69 A CB -2.284 16.734 19.000 0.029 0.000 1.048 69 A HN 0.667 nan 8.150 nan 0.000 0.464 70 E N 0.713 120.934 120.200 0.035 0.000 2.204 70 E HA 0.507 4.857 4.350 0.000 0.000 0.276 70 E C -2.265 174.357 176.600 0.036 0.000 0.974 70 E CA -2.232 54.187 56.400 0.031 0.000 0.815 70 E CB 1.197 30.911 29.700 0.025 0.000 1.119 70 E HN 0.428 nan 8.360 nan 0.000 0.393 71 P HA 0.012 nan 4.420 nan 0.000 0.269 71 P C -0.695 176.629 177.300 0.039 0.000 1.215 71 P CA -0.095 63.032 63.100 0.046 0.000 0.780 71 P CB 0.696 32.430 31.700 0.056 0.000 0.898 72 V N 3.656 123.593 119.914 0.040 0.000 2.531 72 V HA 0.360 4.480 4.120 0.000 0.000 0.301 72 V C 0.346 176.457 176.094 0.027 0.000 1.034 72 V CA -0.585 61.735 62.300 0.033 0.000 0.865 72 V CB 1.706 33.551 31.823 0.037 0.000 0.995 72 V HN 0.360 nan 8.190 nan 0.000 0.424 73 I N 5.702 126.292 120.570 0.034 0.000 2.321 73 I HA 0.453 4.623 4.170 0.000 0.000 0.291 73 I C -0.819 175.322 176.117 0.040 0.000 0.998 73 I CA -0.498 60.819 61.300 0.028 0.000 1.227 73 I CB 1.525 39.568 38.000 0.071 0.000 1.368 73 I HN 0.370 nan 8.210 nan 0.000 0.466 74 L N 7.741 128.956 121.223 -0.013 0.000 2.372 74 L HA 0.503 4.843 4.340 0.000 0.000 0.274 74 L C -0.820 176.007 176.870 -0.071 0.000 0.988 74 L CA -0.162 54.678 54.840 -0.000 0.000 0.833 74 L CB 1.345 43.405 42.059 0.001 0.000 1.236 74 L HN 0.451 nan 8.230 nan 0.000 0.410 75 N N 3.762 122.471 118.700 0.015 0.000 2.621 75 N HA 0.429 5.169 4.740 0.000 0.000 0.237 75 N C 0.354 175.914 175.510 0.083 0.000 0.997 75 N CA 0.247 53.294 53.050 -0.005 0.000 0.918 75 N CB 1.764 40.314 38.487 0.105 0.000 1.122 75 N HN 0.739 nan 8.380 nan 0.000 0.510 76 A N 2.135 124.998 122.820 0.071 0.000 2.206 76 A HA 0.377 4.697 4.320 0.000 0.000 0.211 76 A C 1.408 179.034 177.584 0.071 0.000 1.158 76 A CA 0.811 52.889 52.037 0.069 0.000 0.761 76 A CB -0.784 18.241 19.000 0.042 0.000 0.801 76 A HN 0.900 nan 8.150 nan 0.000 0.473 77 G N -0.844 108.026 108.800 0.115 0.000 2.561 77 G HA2 -0.200 3.760 3.960 0.000 0.000 0.289 77 G HA3 -0.200 3.760 3.960 0.000 0.000 0.289 77 G C 1.371 176.306 174.900 0.058 0.000 1.169 77 G CA 0.434 45.591 45.100 0.095 0.000 0.980 77 G HN 1.272 nan 8.290 nan 0.000 0.550 78 G N -0.188 108.665 108.800 0.088 0.000 2.432 78 G HA2 0.124 4.084 3.960 0.000 0.000 0.219 78 G HA3 0.124 4.084 3.960 0.000 0.000 0.219 78 G C 1.912 176.865 174.900 0.088 0.000 1.135 78 G CA 1.329 46.520 45.100 0.152 0.000 0.767 78 G HN 0.783 nan 8.290 nan 0.000 0.550 79 L N 0.803 122.045 121.223 0.031 0.000 2.362 79 L HA -0.061 4.279 4.340 0.000 0.000 0.219 79 L C 2.992 179.863 176.870 0.001 0.000 1.134 79 L CA 1.033 55.886 54.840 0.022 0.000 0.807 79 L CB -0.667 41.398 42.059 0.010 0.000 0.927 79 L HN 0.150 nan 8.230 nan 0.000 0.447 80 T N -1.550 112.932 114.554 -0.120 0.000 2.737 80 T HA -0.197 4.153 4.350 0.000 0.000 0.269 80 T C 1.467 176.088 174.700 -0.130 0.000 1.040 80 T CA 1.346 63.328 62.100 -0.197 0.000 1.142 80 T CB -0.279 68.342 68.868 -0.413 0.000 0.861 80 T HN 0.456 nan 8.240 nan 0.000 0.456 81 H N -0.023 119.174 119.070 0.212 0.000 2.586 81 H HA 0.265 4.821 4.556 -0.000 0.000 0.273 81 H C 2.089 177.628 175.328 0.351 0.000 0.997 81 H CA 1.253 57.436 56.048 0.224 0.000 1.177 81 H CB 0.196 30.081 29.762 0.204 0.000 1.471 81 H HN 0.565 nan 8.280 nan 0.000 0.538 82 T N -3.545 111.256 114.554 0.412 0.000 3.048 82 T HA 0.083 4.433 4.350 0.000 0.000 0.254 82 T C 0.965 175.693 174.700 0.047 0.000 0.942 82 T CA -0.177 62.101 62.100 0.297 0.000 0.931 82 T CB 0.050 69.008 68.868 0.149 0.000 1.220 82 T HN 0.043 nan 8.240 nan 0.000 0.503 83 S N 1.499 117.186 115.700 -0.023 0.000 2.399 83 S HA 0.464 4.934 4.470 0.000 0.000 0.301 83 S C 1.132 175.518 174.600 -0.357 0.000 1.093 83 S CA -0.602 57.501 58.200 -0.162 0.000 1.077 83 S CB 0.615 63.775 63.200 -0.067 0.000 0.980 83 S HN 0.241 nan 8.310 nan 0.000 0.494 84 V N 5.815 125.440 119.914 -0.482 0.000 2.453 84 V HA -0.068 4.052 4.120 0.000 0.000 0.247 84 V C 2.694 178.676 176.094 -0.186 0.000 1.048 84 V CA 1.942 63.985 62.300 -0.429 0.000 1.049 84 V CB -1.153 30.445 31.823 -0.375 0.000 0.672 84 V HN 0.928 nan 8.190 nan 0.000 0.457 85 A N 0.047 122.784 122.820 -0.137 0.000 1.908 85 A HA -0.235 4.085 4.320 0.000 0.000 0.218 85 A C 2.168 179.722 177.584 -0.050 0.000 1.181 85 A CA 2.230 54.225 52.037 -0.071 0.000 0.627 85 A CB -0.541 18.423 19.000 -0.059 0.000 0.818 85 A HN 0.455 nan 8.150 nan 0.000 0.445 86 L N -0.291 120.894 121.223 -0.063 0.000 2.072 86 L HA -0.061 4.279 4.340 0.000 0.000 0.205 86 L C 2.467 179.329 176.870 -0.014 0.000 1.079 86 L CA 2.221 57.038 54.840 -0.039 0.000 0.752 86 L CB -0.568 41.473 42.059 -0.029 0.000 0.906 86 L HN 0.484 nan 8.230 nan 0.000 0.436 87 R N -0.550 119.939 120.500 -0.018 0.000 2.091 87 R HA -0.190 4.150 4.340 0.000 0.000 0.238 87 R C 1.810 178.122 176.300 0.020 0.000 1.136 87 R CA 1.971 58.081 56.100 0.017 0.000 0.959 87 R CB -0.398 29.920 30.300 0.029 0.000 0.856 87 R HN 0.385 nan 8.270 nan 0.000 0.437 88 D N 0.258 120.660 120.400 0.003 0.000 2.144 88 D HA -0.124 4.516 4.640 0.000 0.000 0.199 88 D C 1.704 178.034 176.300 0.051 0.000 0.984 88 D CA 1.539 55.551 54.000 0.021 0.000 0.834 88 D CB -0.202 40.604 40.800 0.009 0.000 0.955 88 D HN 0.418 nan 8.370 nan 0.000 0.465 89 A N 0.091 122.946 122.820 0.058 0.000 1.898 89 A HA -0.149 4.171 4.320 0.000 0.000 0.216 89 A C 2.458 180.089 177.584 0.078 0.000 1.181 89 A CA 1.084 53.182 52.037 0.101 0.000 0.620 89 A CB -0.800 18.211 19.000 0.018 0.000 0.819 89 A HN 0.349 nan 8.150 nan 0.000 0.442 90 C N -0.742 118.585 119.300 0.045 0.000 2.432 90 C HA 0.135 4.595 4.460 0.000 0.000 0.280 90 C C 3.126 178.145 174.990 0.048 0.000 1.353 90 C CA 0.436 59.481 59.018 0.044 0.000 1.766 90 C CB -1.353 26.408 27.740 0.035 0.000 1.924 90 C HN 0.687 nan 8.230 nan 0.000 0.509 91 A N 0.323 123.172 122.820 0.048 0.000 2.125 91 A HA -0.168 4.152 4.320 0.000 0.000 0.219 91 A C 2.028 179.640 177.584 0.046 0.000 1.156 91 A CA 1.281 53.344 52.037 0.044 0.000 0.671 91 A CB -0.453 18.571 19.000 0.040 0.000 0.794 91 A HN 0.724 nan 8.150 nan 0.000 0.459 92 E N -0.500 119.734 120.200 0.057 0.000 2.299 92 E HA 0.067 4.417 4.350 0.000 0.000 0.193 92 E C -0.236 176.397 176.600 0.054 0.000 0.998 92 E CA -0.240 56.194 56.400 0.057 0.000 0.851 92 E CB -0.100 29.646 29.700 0.076 0.000 0.795 92 E HN 0.595 nan 8.360 nan 0.000 0.492 93 L N 1.729 122.985 121.223 0.055 0.000 2.513 93 L HA -0.033 4.307 4.340 0.000 0.000 0.272 93 L C 1.534 178.430 176.870 0.043 0.000 1.187 93 L CA -0.156 54.715 54.840 0.051 0.000 0.895 93 L CB 0.714 42.802 42.059 0.049 0.000 1.147 93 L HN 0.081 nan 8.230 nan 0.000 0.483 94 S N 1.332 117.057 115.700 0.042 0.000 2.483 94 S HA 0.211 4.681 4.470 0.000 0.000 0.221 94 S C 0.814 175.439 174.600 0.040 0.000 1.030 94 S CA 0.073 58.296 58.200 0.038 0.000 0.925 94 S CB 0.316 63.536 63.200 0.034 0.000 0.795 94 S HN 0.641 nan 8.310 nan 0.000 0.511 95 A N 2.703 125.549 122.820 0.043 0.000 2.287 95 A HA 0.693 5.013 4.320 0.000 0.000 0.273 95 A C -2.646 174.971 177.584 0.054 0.000 1.091 95 A CA -1.744 50.322 52.037 0.048 0.000 0.817 95 A CB -0.552 18.475 19.000 0.045 0.000 1.069 95 A HN 0.278 nan 8.150 nan 0.000 0.492 96 P HA 0.235 nan 4.420 nan 0.000 0.266 96 P C -0.919 176.413 177.300 0.053 0.000 1.195 96 P CA 0.119 63.267 63.100 0.079 0.000 0.768 96 P CB 0.304 32.095 31.700 0.153 0.000 0.838 97 L N 4.882 126.119 121.223 0.024 0.000 2.305 97 L HA 0.502 4.842 4.340 0.000 0.000 0.284 97 L C -1.077 175.770 176.870 -0.039 0.000 1.013 97 L CA -0.188 54.654 54.840 0.004 0.000 0.819 97 L CB 0.555 42.619 42.059 0.008 0.000 1.227 97 L HN 0.225 nan 8.230 nan 0.000 0.417 98 I N 4.560 125.098 120.570 -0.052 0.000 2.355 98 I HA 0.359 4.529 4.170 0.000 0.000 0.288 98 I C -0.083 175.958 176.117 -0.126 0.000 0.999 98 I CA -0.543 60.691 61.300 -0.111 0.000 1.163 98 I CB 1.636 39.560 38.000 -0.126 0.000 1.316 98 I HN 0.638 nan 8.210 nan 0.000 0.454 99 E N 6.108 126.218 120.200 -0.150 0.000 2.259 99 E HA 0.422 4.772 4.350 0.000 0.000 0.281 99 E C -1.409 174.997 176.600 -0.323 0.000 1.037 99 E CA -0.386 55.885 56.400 -0.216 0.000 0.854 99 E CB 1.309 30.913 29.700 -0.159 0.000 1.051 99 E HN 0.365 nan 8.360 nan 0.000 0.409 100 V N 5.765 125.395 119.914 -0.474 0.000 2.588 100 V HA 0.304 4.424 4.120 0.000 0.000 0.304 100 V C -0.792 174.890 176.094 -0.686 0.000 1.042 100 V CA -0.809 61.171 62.300 -0.533 0.000 0.877 100 V CB 1.796 33.231 31.823 -0.646 0.000 0.996 100 V HN 0.700 nan 8.190 nan 0.000 0.425 101 H N 4.426 123.402 119.070 -0.157 0.000 2.600 101 H HA 0.519 5.075 4.556 -0.000 0.000 0.357 101 H C 0.699 176.005 175.328 -0.037 0.000 1.106 101 H CA -0.583 55.426 56.048 -0.065 0.000 1.193 101 H CB 2.516 32.269 29.762 -0.014 0.000 1.594 101 H HN 0.473 nan 8.280 nan 0.000 0.526 102 I N 0.972 121.656 120.570 0.191 0.000 2.163 102 I HA -0.173 3.997 4.170 0.000 0.000 0.240 102 I C 1.269 177.474 176.117 0.146 0.000 1.081 102 I CA 0.931 62.345 61.300 0.189 0.000 1.353 102 I CB 0.006 38.195 38.000 0.315 0.000 1.054 102 I HN 0.410 nan 8.210 nan 0.000 0.407 103 S N 1.138 116.930 115.700 0.153 0.000 2.617 103 S HA 0.133 4.603 4.470 0.000 0.000 0.269 103 S C 0.157 174.757 174.600 -0.000 0.000 1.292 103 S CA -0.735 57.469 58.200 0.007 0.000 1.010 103 S CB 1.003 64.118 63.200 -0.143 0.000 0.944 103 S HN 0.221 nan 8.310 nan 0.000 0.536 104 N N 1.671 120.350 118.700 -0.035 0.000 2.406 104 N HA 0.037 4.777 4.740 0.000 0.000 0.269 104 N C 0.665 176.114 175.510 -0.103 0.000 1.210 104 N CA -0.078 52.954 53.050 -0.030 0.000 0.966 104 N CB 0.387 38.869 38.487 -0.008 0.000 1.293 104 N HN 0.546 nan 8.380 nan 0.000 0.491 105 V N 4.434 124.237 119.914 -0.185 0.000 2.913 105 V HA -0.120 4.000 4.120 0.000 0.000 0.260 105 V C 1.363 177.207 176.094 -0.417 0.000 1.098 105 V CA 1.367 63.467 62.300 -0.334 0.000 1.121 105 V CB -0.690 30.878 31.823 -0.425 0.000 0.714 105 V HN 0.707 nan 8.190 nan 0.000 0.487 106 H N -0.771 118.224 119.070 -0.125 0.000 2.548 106 H HA 0.298 4.855 4.556 0.000 0.000 0.265 106 H C 1.858 177.109 175.328 -0.128 0.000 0.969 106 H CA 0.886 56.852 56.048 -0.136 0.000 1.155 106 H CB 0.237 29.935 29.762 -0.106 0.000 1.394 106 H HN 0.503 nan 8.280 nan 0.000 0.570 107 A N 0.869 123.665 122.820 -0.039 0.000 2.379 107 A HA 0.182 4.502 4.320 0.000 0.000 0.236 107 A C 1.273 178.792 177.584 -0.109 0.000 1.272 107 A CA -0.229 51.772 52.037 -0.060 0.000 0.886 107 A CB 0.206 19.177 19.000 -0.049 0.000 0.962 107 A HN 0.158 nan 8.150 nan 0.000 0.504 108 R N -0.356 120.045 120.500 -0.165 0.000 3.287 108 R HA 0.465 4.805 4.340 0.000 0.000 0.221 108 R C -0.705 175.432 176.300 -0.271 0.000 1.684 108 R CA -0.952 55.019 56.100 -0.215 0.000 0.976 108 R CB -0.000 30.146 30.300 -0.256 0.000 2.102 108 R HN 0.212 nan 8.270 nan 0.000 0.541 109 E N 1.354 121.308 120.200 -0.410 0.000 2.418 109 E HA -0.091 4.259 4.350 0.000 0.000 0.261 109 E C 0.514 176.792 176.600 -0.536 0.000 1.070 109 E CA 0.139 56.225 56.400 -0.523 0.000 0.931 109 E CB 0.566 29.711 29.700 -0.924 0.000 0.954 109 E HN 0.398 nan 8.360 nan 0.000 0.439 110 E N 1.699 121.717 120.200 -0.303 0.000 2.118 110 E HA -0.208 4.142 4.350 0.000 0.000 0.195 110 E C 1.329 177.885 176.600 -0.074 0.000 0.992 110 E CA 1.377 57.702 56.400 -0.125 0.000 0.804 110 E CB -0.229 29.485 29.700 0.022 0.000 0.741 110 E HN 0.658 nan 8.360 nan 0.000 0.458 111 F N -0.646 119.292 119.950 -0.021 0.000 2.494 111 F HA 0.100 4.627 4.527 0.001 0.000 0.298 111 F C 1.608 177.287 175.800 -0.201 0.000 1.106 111 F CA 0.615 58.598 58.000 -0.030 0.000 1.452 111 F CB -0.367 38.604 39.000 -0.048 0.000 1.085 111 F HN -0.109 nan 8.300 nan 0.000 0.569 112 R N 0.467 120.595 120.500 -0.621 0.000 2.300 112 R HA 0.195 4.535 4.340 0.000 0.000 0.199 112 R C 1.413 177.444 176.300 -0.450 0.000 0.920 112 R CA 0.077 55.676 56.100 -0.836 0.000 1.046 112 R CB -0.101 29.705 30.300 -0.824 0.000 0.984 112 R HN 0.331 nan 8.270 nan 0.000 0.493 113 R N 0.215 120.501 120.500 -0.356 0.000 2.334 113 R HA 0.090 4.430 4.340 0.000 0.000 0.220 113 R C -0.037 175.946 176.300 -0.529 0.000 0.917 113 R CA 0.332 56.174 56.100 -0.431 0.000 1.073 113 R CB 0.396 30.441 30.300 -0.425 0.000 1.056 113 R HN 0.275 nan 8.270 nan 0.000 0.506 114 H N -0.416 118.655 119.070 0.001 0.000 2.471 114 H HA 0.102 4.658 4.556 0.000 0.000 0.234 114 H C -0.304 174.996 175.328 -0.046 0.000 1.388 114 H CA -0.353 55.682 56.048 -0.021 0.000 1.198 114 H CB 0.717 30.438 29.762 -0.068 0.000 1.714 114 H HN -0.045 nan 8.280 nan 0.000 0.536 115 S N 0.592 116.351 115.700 0.099 0.000 2.563 115 S HA -0.085 4.385 4.470 0.000 0.000 0.294 115 S C 1.012 175.635 174.600 0.038 0.000 1.279 115 S CA -0.156 58.105 58.200 0.101 0.000 1.069 115 S CB 0.269 63.544 63.200 0.125 0.000 0.828 115 S HN 0.345 nan 8.310 nan 0.000 0.497 116 Y N 3.696 124.054 120.300 0.097 0.000 2.439 116 Y HA 0.088 4.638 4.550 0.000 0.000 0.292 116 Y C 1.696 177.627 175.900 0.051 0.000 1.130 116 Y CA 0.933 59.075 58.100 0.071 0.000 1.254 116 Y CB -0.062 38.431 38.460 0.055 0.000 1.000 116 Y HN 0.607 nan 8.280 nan 0.000 0.554 117 L N -2.322 119.013 121.223 0.187 0.000 2.298 117 L HA -0.064 4.276 4.340 0.000 0.000 0.209 117 L C 2.331 179.247 176.870 0.077 0.000 1.084 117 L CA 0.457 55.364 54.840 0.113 0.000 0.816 117 L CB -0.548 41.557 42.059 0.077 0.000 0.967 117 L HN -0.061 nan 8.230 nan 0.000 0.460 118 S N 0.741 116.489 115.700 0.079 0.000 2.372 118 S HA -0.128 4.342 4.470 0.000 0.000 0.227 118 S C -0.403 174.223 174.600 0.043 0.000 1.044 118 S CA 1.821 60.055 58.200 0.055 0.000 1.050 118 S CB -1.084 62.158 63.200 0.070 0.000 0.901 118 S HN 0.313 nan 8.310 nan 0.000 0.447 119 P HA 0.020 nan 4.420 nan 0.000 0.223 119 P C 1.039 178.365 177.300 0.042 0.000 1.151 119 P CA 0.755 63.884 63.100 0.048 0.000 0.787 119 P CB -0.174 31.563 31.700 0.061 0.000 0.788 120 I N -5.556 115.042 120.570 0.047 0.000 4.018 120 I HA 0.380 4.550 4.170 0.000 0.000 0.337 120 I C 0.840 176.971 176.117 0.024 0.000 1.327 120 I CA -0.812 60.511 61.300 0.039 0.000 1.100 120 I CB -0.759 37.271 38.000 0.050 0.000 1.025 120 I HN -0.273 nan 8.210 nan 0.000 0.396 121 A N 0.820 123.648 122.820 0.014 0.000 2.304 121 A HA 0.529 4.849 4.320 0.000 0.000 0.271 121 A C 1.362 178.931 177.584 -0.026 0.000 1.091 121 A CA 0.174 52.206 52.037 -0.010 0.000 0.812 121 A CB 0.124 19.108 19.000 -0.026 0.000 1.056 121 A HN 0.299 nan 8.150 nan 0.000 0.489 122 T N 0.582 115.110 114.554 -0.044 0.000 2.737 122 T HA 0.256 4.606 4.350 0.000 0.000 0.265 122 T C 0.983 175.606 174.700 -0.129 0.000 1.038 122 T CA 1.624 63.684 62.100 -0.068 0.000 1.144 122 T CB -0.224 68.604 68.868 -0.066 0.000 0.866 122 T HN 1.248 nan 8.240 nan 0.000 0.434 123 G N -0.521 108.177 108.800 -0.170 0.000 2.649 123 G HA2 0.548 4.508 3.960 0.000 0.000 0.290 123 G HA3 0.548 4.508 3.960 0.000 0.000 0.290 123 G C -2.086 172.719 174.900 -0.157 0.000 1.426 123 G CA -0.641 44.343 45.100 -0.193 0.000 0.794 123 G HN 0.144 nan 8.290 nan 0.000 0.483 124 V N 0.415 120.252 119.914 -0.129 0.000 2.638 124 V HA 0.571 4.691 4.120 0.000 0.000 0.306 124 V C -0.542 175.495 176.094 -0.094 0.000 1.052 124 V CA -0.559 61.683 62.300 -0.096 0.000 0.885 124 V CB 1.684 33.497 31.823 -0.017 0.000 0.999 124 V HN 0.656 nan 8.190 nan 0.000 0.424 125 I N 4.322 124.820 120.570 -0.119 0.000 2.389 125 I HA 0.633 4.803 4.170 0.000 0.000 0.288 125 I C -0.866 175.213 176.117 -0.063 0.000 0.999 125 I CA -0.751 60.492 61.300 -0.095 0.000 1.129 125 I CB 2.020 39.944 38.000 -0.128 0.000 1.288 125 I HN 0.296 nan 8.210 nan 0.000 0.444 126 V N 4.633 124.552 119.914 0.008 0.000 2.709 126 V HA 0.628 4.748 4.120 0.000 0.000 0.308 126 V C 0.713 176.835 176.094 0.047 0.000 1.062 126 V CA 0.031 62.370 62.300 0.064 0.000 0.901 126 V CB 1.722 33.623 31.823 0.130 0.000 1.003 126 V HN 1.006 nan 8.190 nan 0.000 0.425 127 G N 3.960 112.788 108.800 0.047 0.000 2.162 127 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 127 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 127 G C 0.346 175.260 174.900 0.024 0.000 0.976 127 G CA 0.471 45.590 45.100 0.031 0.000 0.655 127 G HN 0.679 nan 8.290 nan 0.000 0.533 128 L N 0.599 121.834 121.223 0.021 0.000 2.791 128 L HA 0.475 4.815 4.340 0.000 0.000 0.239 128 L C 1.778 178.671 176.870 0.038 0.000 1.203 128 L CA 0.207 55.059 54.840 0.020 0.000 1.002 128 L CB -0.459 41.605 42.059 0.009 0.000 1.295 128 L HN 0.915 nan 8.230 nan 0.000 0.504 129 G N 1.762 110.596 108.800 0.055 0.000 2.601 129 G HA2 -0.370 3.590 3.960 0.000 0.000 0.252 129 G HA3 -0.370 3.590 3.960 0.000 0.000 0.252 129 G C 0.510 175.489 174.900 0.132 0.000 1.294 129 G CA 0.170 45.325 45.100 0.091 0.000 0.912 129 G HN 0.307 nan 8.290 nan 0.000 0.574 130 I N -1.759 118.912 120.570 0.169 0.000 2.756 130 I HA 0.098 4.268 4.170 0.000 0.000 0.262 130 I C 2.284 178.549 176.117 0.246 0.000 1.225 130 I CA 2.397 63.858 61.300 0.267 0.000 1.472 130 I CB -0.398 37.700 38.000 0.163 0.000 1.094 130 I HN 0.610 nan 8.210 nan 0.000 0.454 131 Q N 1.508 121.387 119.800 0.133 0.000 2.291 131 Q HA -0.082 4.258 4.340 0.000 0.000 0.205 131 Q C 2.252 178.301 176.000 0.081 0.000 0.970 131 Q CA 1.168 57.028 55.803 0.096 0.000 0.876 131 Q CB -0.289 28.484 28.738 0.059 0.000 0.935 131 Q HN 0.717 nan 8.270 nan 0.000 0.455 132 G N -0.303 108.525 108.800 0.046 0.000 2.442 132 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 132 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 132 G C 0.820 175.670 174.900 -0.083 0.000 1.141 132 G CA 0.795 45.862 45.100 -0.055 0.000 0.763 132 G HN 0.405 nan 8.290 nan 0.000 0.554 133 Y N 0.580 120.878 120.300 -0.004 0.000 2.181 133 Y HA 0.001 4.551 4.550 0.000 0.000 0.288 133 Y C 2.786 178.684 175.900 -0.003 0.000 1.146 133 Y CA 0.913 59.006 58.100 -0.011 0.000 1.164 133 Y CB -0.227 38.223 38.460 -0.018 0.000 0.982 133 Y HN 0.090 nan 8.280 nan 0.000 0.515 134 L N -0.823 120.499 121.223 0.165 0.000 2.093 134 L HA -0.184 4.156 4.340 0.000 0.000 0.208 134 L C 2.114 179.029 176.870 0.075 0.000 1.085 134 L CA 1.001 55.899 54.840 0.097 0.000 0.755 134 L CB -0.737 41.366 42.059 0.073 0.000 0.904 134 L HN 0.252 nan 8.230 nan 0.000 0.435 135 L N 0.045 121.305 121.223 0.061 0.000 2.093 135 L HA -0.135 4.205 4.340 0.000 0.000 0.208 135 L C 2.957 179.868 176.870 0.069 0.000 1.085 135 L CA 0.986 55.859 54.840 0.054 0.000 0.755 135 L CB -0.786 41.291 42.059 0.030 0.000 0.904 135 L HN 0.230 nan 8.230 nan 0.000 0.435 136 A N 0.362 123.206 122.820 0.041 0.000 1.902 136 A HA -0.173 4.147 4.320 0.000 0.000 0.217 136 A C 2.280 179.934 177.584 0.116 0.000 1.181 136 A CA 1.443 53.507 52.037 0.045 0.000 0.623 136 A CB -0.685 18.306 19.000 -0.015 0.000 0.818 136 A HN 0.348 nan 8.150 nan 0.000 0.443 137 L N -1.331 119.951 121.223 0.099 0.000 2.046 137 L HA -0.179 4.161 4.340 0.000 0.000 0.208 137 L C 2.805 179.733 176.870 0.097 0.000 1.077 137 L CA 1.763 56.658 54.840 0.091 0.000 0.747 137 L CB -0.394 41.706 42.059 0.068 0.000 0.896 137 L HN 0.425 nan 8.230 nan 0.000 0.432 138 R N -1.003 119.557 120.500 0.100 0.000 2.096 138 R HA -0.233 4.107 4.340 0.000 0.000 0.235 138 R C 2.403 178.782 176.300 0.132 0.000 1.127 138 R CA 1.493 57.650 56.100 0.094 0.000 0.968 138 R CB -0.331 30.018 30.300 0.082 0.000 0.861 138 R HN 0.307 nan 8.270 nan 0.000 0.440 139 Y N 0.898 121.231 120.300 0.055 0.000 2.145 139 Y HA -0.194 4.356 4.550 -0.001 0.000 0.286 139 Y C 1.752 177.731 175.900 0.131 0.000 1.145 139 Y CA 1.749 59.901 58.100 0.087 0.000 1.148 139 Y CB -0.242 38.218 38.460 -0.001 0.000 0.981 139 Y HN 0.007 nan 8.280 nan 0.000 0.507 140 L N -0.057 121.260 121.223 0.157 0.000 2.083 140 L HA -0.218 4.122 4.340 0.000 0.000 0.209 140 L C 2.770 179.643 176.870 0.005 0.000 1.083 140 L CA 1.122 56.003 54.840 0.068 0.000 0.752 140 L CB -0.970 41.161 42.059 0.119 0.000 0.899 140 L HN 0.368 nan 8.230 nan 0.000 0.433 141 A N -0.335 122.495 122.820 0.016 0.000 2.019 141 A HA -0.223 4.097 4.320 0.000 0.000 0.219 141 A C 2.190 179.747 177.584 -0.045 0.000 1.164 141 A CA 1.777 53.810 52.037 -0.006 0.000 0.644 141 A CB -0.310 18.694 19.000 0.007 0.000 0.805 141 A HN 0.364 nan 8.150 nan 0.000 0.449 142 E N -0.432 119.727 120.200 -0.067 0.000 2.318 142 E HA -0.012 4.338 4.350 0.000 0.000 0.193 142 E C 0.110 176.513 176.600 -0.327 0.000 0.998 142 E CA 0.384 56.689 56.400 -0.158 0.000 0.859 142 E CB -0.019 29.607 29.700 -0.123 0.000 0.812 142 E HN 0.688 nan 8.360 nan 0.000 0.492 143 H N -0.710 118.182 119.070 -0.295 0.000 2.673 143 H HA 0.599 5.154 4.556 -0.001 0.000 0.293 143 H C -0.087 175.151 175.328 -0.150 0.000 1.065 143 H CA 0.187 56.068 56.048 -0.279 0.000 1.236 143 H CB 0.591 30.050 29.762 -0.505 0.000 1.389 143 H HN 0.067 nan 8.280 nan 0.000 0.481 144 V N 0.000 119.890 119.914 -0.041 0.000 2.409 144 V HA 0.000 4.120 4.120 0.000 0.000 0.244 144 V CA 0.000 62.231 62.300 -0.116 0.000 1.235 144 V CB 0.000 nan 31.823 nan 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556