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 1bck_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 V N 1.968 121.902 119.914 0.033 0.000 2.760 2 V HA 0.338 nan 4.120 nan 0.000 0.309 2 V C -1.990 174.134 176.094 0.050 0.000 1.077 2 V CA -0.258 62.066 62.300 0.040 0.000 0.910 2 V CB 2.663 34.506 31.823 0.033 0.000 1.008 2 V HN 0.346 8.555 8.190 0.032 0.000 0.424 3 N N 6.952 125.692 118.700 0.065 0.000 2.483 3 N HA 0.260 nan 4.740 nan 0.000 0.264 3 N C -1.939 173.605 175.510 0.057 0.000 1.197 3 N CA -1.013 52.083 53.050 0.077 0.000 0.927 3 N CB 0.852 39.410 38.487 0.118 0.000 1.065 3 N HN 0.240 8.660 8.380 0.068 0.000 0.461 4 P HA -0.038 nan 4.420 nan 0.000 0.271 4 P C -1.528 175.806 177.300 0.055 0.000 1.218 4 P CA 0.019 63.152 63.100 0.055 0.000 0.780 4 P CB 0.801 32.537 31.700 0.060 0.000 0.901 5 T N 2.221 116.818 114.554 0.070 0.000 2.792 5 T HA 0.494 nan 4.350 nan 0.000 0.280 5 T C -1.351 173.432 174.700 0.138 0.000 0.990 5 T CA -0.226 61.925 62.100 0.084 0.000 0.960 5 T CB 2.143 71.050 68.868 0.065 0.000 0.939 5 T HN -0.047 8.082 8.240 0.071 0.154 0.439 6 V N 5.326 125.348 119.914 0.180 0.000 2.960 6 V HA 0.997 nan 4.120 nan 0.000 0.315 6 V C -1.954 174.308 176.094 0.280 0.000 1.087 6 V CA -2.016 60.415 62.300 0.218 0.000 0.982 6 V CB 4.060 36.012 31.823 0.215 0.000 1.039 6 V HN 0.527 8.822 8.190 0.175 0.000 0.437 7 F N 0.246 120.296 119.950 0.167 0.000 2.603 7 F HA 1.015 nan 4.527 nan 0.000 0.317 7 F C -2.568 173.472 175.800 0.400 0.000 1.066 7 F CA -3.091 54.991 58.000 0.137 0.000 0.941 7 F CB 3.548 42.596 39.000 0.080 0.000 1.291 7 F HN 0.443 8.728 8.300 -0.025 0.000 0.472 8 F N -1.005 119.130 119.950 0.307 0.000 2.547 8 F HA 0.493 nan 4.527 nan 0.000 0.316 8 F C -1.620 174.378 175.800 0.330 0.000 1.121 8 F CA -2.960 55.189 58.000 0.249 0.000 0.911 8 F CB 3.408 42.645 39.000 0.395 0.000 1.179 8 F HN 0.615 9.185 8.300 0.450 0.000 0.443 9 D N 3.906 124.595 120.400 0.482 0.000 2.329 9 D HA 0.571 nan 4.640 nan 0.000 0.232 9 D C -1.157 175.298 176.300 0.258 0.000 1.088 9 D CA -0.381 53.826 54.000 0.346 0.000 0.835 9 D CB 1.556 42.543 40.800 0.312 0.000 1.078 9 D HN 0.782 9.282 8.370 0.385 0.100 0.495 10 I N 2.955 123.659 120.570 0.224 0.000 2.428 10 I HA 0.632 nan 4.170 nan 0.000 0.296 10 I C -1.575 174.609 176.117 0.111 0.000 0.985 10 I CA -1.875 59.535 61.300 0.183 0.000 1.260 10 I CB 0.799 38.897 38.000 0.162 0.000 1.389 10 I HN 0.749 9.084 8.210 0.210 0.000 0.484 11 A N 6.013 128.883 122.820 0.083 0.000 2.435 11 A HA 0.741 nan 4.320 nan 0.000 0.304 11 A C -2.220 175.351 177.584 -0.020 0.000 1.064 11 A CA -1.582 50.475 52.037 0.033 0.000 0.727 11 A CB 3.431 22.452 19.000 0.036 0.000 1.284 11 A HN 0.519 8.731 8.150 0.104 0.000 0.415 12 V N 1.439 121.305 119.914 -0.079 0.000 2.350 12 V HA 0.378 nan 4.120 nan 0.000 0.285 12 V C -0.200 175.806 176.094 -0.148 0.000 1.014 12 V CA -1.290 60.886 62.300 -0.207 0.000 0.831 12 V CB 0.640 32.240 31.823 -0.372 0.000 1.000 12 V HN 0.791 8.841 8.190 -0.053 0.109 0.433 13 D N 9.956 130.282 120.400 -0.124 0.000 2.701 13 D HA -0.374 nan 4.640 nan 0.000 0.235 13 D C 0.249 176.524 176.300 -0.041 0.000 1.155 13 D CA 1.448 55.404 54.000 -0.074 0.000 0.649 13 D CB -1.427 39.328 40.800 -0.076 0.000 1.050 13 D HN 1.164 9.349 8.370 -0.129 0.108 0.425 14 G N -5.637 103.146 108.800 -0.029 0.000 2.205 14 G HA2 -0.502 nan 3.960 nan 0.000 0.261 14 G HA3 -0.502 nan 3.960 nan 0.000 0.261 14 G C -0.377 174.521 174.900 -0.004 0.000 0.980 14 G CA 0.063 45.157 45.100 -0.010 0.000 0.632 14 G HN 0.319 8.581 8.290 -0.032 0.009 0.533 15 E N 1.959 122.151 120.200 -0.013 0.000 2.167 15 E HA 0.369 nan 4.350 nan 0.000 0.284 15 E C -2.056 174.549 176.600 0.009 0.000 1.016 15 E CA -3.009 53.390 56.400 -0.001 0.000 0.817 15 E CB 0.328 30.026 29.700 -0.005 0.000 1.080 15 E HN -0.240 7.901 8.360 -0.032 0.200 0.397 16 P HA 0.060 nan 4.420 nan 0.000 0.267 16 P C -1.454 175.870 177.300 0.040 0.000 1.205 16 P CA 0.302 63.425 63.100 0.039 0.000 0.765 16 P CB 0.619 32.344 31.700 0.042 0.000 0.828 17 L N 4.848 126.101 121.223 0.051 0.000 2.265 17 L HA 0.375 nan 4.340 nan 0.000 0.195 17 L C -0.350 176.554 176.870 0.057 0.000 1.083 17 L CA 0.003 54.877 54.840 0.057 0.000 0.798 17 L CB 1.511 43.610 42.059 0.067 0.000 0.989 17 L HN 0.714 8.869 8.230 0.059 0.110 0.472 18 G N -4.221 104.621 108.800 0.069 0.000 2.320 18 G HA2 -0.055 nan 3.960 nan 0.000 0.296 18 G HA3 -0.055 nan 3.960 nan 0.000 0.296 18 G C -3.389 171.565 174.900 0.089 0.000 1.306 18 G CA -0.213 44.923 45.100 0.060 0.000 0.836 18 G HN -0.961 7.379 8.290 0.085 0.000 0.517 19 R N -0.701 119.837 120.500 0.065 0.000 2.460 19 R HA 0.823 nan 4.340 nan 0.000 0.303 19 R C -1.052 175.261 176.300 0.021 0.000 0.968 19 R CA -0.813 55.343 56.100 0.094 0.000 0.889 19 R CB 1.787 32.114 30.300 0.046 0.000 1.123 19 R HN 0.114 8.403 8.270 0.031 0.000 0.455 20 V N 7.464 127.384 119.914 0.009 0.000 2.448 20 V HA 0.481 nan 4.120 nan 0.000 0.295 20 V C -1.355 174.479 176.094 -0.433 0.000 1.025 20 V CA -1.445 60.703 62.300 -0.254 0.000 0.859 20 V CB 1.947 33.568 31.823 -0.336 0.000 0.988 20 V HN 0.804 9.083 8.190 0.147 0.000 0.431 21 S N 4.474 119.878 115.700 -0.494 0.000 2.503 21 S HA 0.857 nan 4.470 nan 0.000 0.301 21 S C -1.198 173.042 174.600 -0.599 0.000 1.087 21 S CA -2.331 55.641 58.200 -0.381 0.000 1.042 21 S CB 2.243 65.373 63.200 -0.116 0.000 1.043 21 S HN 0.622 8.671 8.310 -0.435 0.000 0.489 22 F N 0.762 120.633 119.950 -0.131 0.000 2.532 22 F HA 0.637 nan 4.527 nan 0.000 0.321 22 F C -1.666 174.015 175.800 -0.198 0.000 1.089 22 F CA -1.373 56.493 58.000 -0.223 0.000 0.926 22 F CB 3.941 42.727 39.000 -0.356 0.000 1.168 22 F HN 0.990 9.192 8.300 0.012 0.105 0.459 23 E N 1.874 122.031 120.200 -0.072 0.000 2.175 23 E HA 0.670 nan 4.350 nan 0.000 0.278 23 E C -1.428 174.933 176.600 -0.398 0.000 0.969 23 E CA -1.726 54.592 56.400 -0.137 0.000 0.796 23 E CB 2.550 32.206 29.700 -0.074 0.000 1.104 23 E HN 0.745 9.042 8.360 -0.105 0.000 0.395 24 L N 5.614 126.676 121.223 -0.270 0.000 2.282 24 L HA 0.418 nan 4.340 nan 0.000 0.288 24 L C 0.097 176.850 176.870 -0.194 0.000 1.033 24 L CA -1.610 53.037 54.840 -0.321 0.000 0.807 24 L CB 1.266 43.297 42.059 -0.046 0.000 1.209 24 L HN 0.654 8.821 8.230 -0.106 0.000 0.423 25 F N 4.082 124.050 119.950 0.030 0.000 2.662 25 F HA 0.044 nan 4.527 nan 0.000 0.365 25 F C 0.045 175.875 175.800 0.050 0.000 1.222 25 F CA -2.468 55.547 58.000 0.026 0.000 1.315 25 F CB -3.014 35.986 39.000 0.001 0.000 1.711 25 F HN 0.916 8.730 8.300 -0.627 0.110 0.651 26 A N 3.462 126.391 122.820 0.182 0.000 2.019 26 A HA -0.320 nan 4.320 nan 0.000 0.219 26 A C 0.350 177.999 177.584 0.107 0.000 1.164 26 A CA 2.929 55.040 52.037 0.123 0.000 0.644 26 A CB -0.738 18.315 19.000 0.088 0.000 0.805 26 A HN -0.047 8.134 8.150 0.156 0.062 0.449 27 D N -4.213 116.257 120.400 0.118 0.000 2.312 27 D HA -0.164 nan 4.640 nan 0.000 0.211 27 D C 0.780 177.118 176.300 0.063 0.000 0.964 27 D CA 1.514 55.560 54.000 0.076 0.000 0.877 27 D CB -0.598 40.239 40.800 0.062 0.000 0.924 27 D HN -0.039 8.388 8.370 0.155 0.037 0.515 28 K N -3.314 117.142 120.400 0.094 0.000 2.387 28 K HA 0.224 nan 4.320 nan 0.000 0.197 28 K C 0.149 176.794 176.600 0.074 0.000 1.127 28 K CA 0.771 57.096 56.287 0.064 0.000 0.950 28 K CB 3.342 35.862 32.500 0.033 0.000 1.017 28 K HN -0.461 7.718 8.250 0.152 0.162 0.519 29 V N -5.503 114.481 119.914 0.117 0.000 2.464 29 V HA 0.609 nan 4.120 nan 0.000 0.255 29 V C -2.440 173.712 176.094 0.096 0.000 0.946 29 V CA -3.743 58.617 62.300 0.101 0.000 0.988 29 V CB -1.053 30.854 31.823 0.140 0.000 1.210 29 V HN -0.018 8.268 8.190 0.160 0.000 0.523 30 P HA -0.290 nan 4.420 nan 0.000 0.215 30 P C 1.259 178.585 177.300 0.044 0.000 1.157 30 P CA 3.272 66.404 63.100 0.053 0.000 0.874 30 P CB 0.174 31.893 31.700 0.032 0.000 0.790 31 K N -2.291 118.116 120.400 0.012 0.000 2.057 31 K HA -0.291 nan 4.320 nan 0.000 0.207 31 K C 2.552 179.168 176.600 0.028 0.000 1.049 31 K CA 3.577 59.842 56.287 -0.037 0.000 0.931 31 K CB -0.069 32.319 32.500 -0.186 0.000 0.714 31 K HN -0.408 8.168 8.250 0.005 -0.322 0.440 32 T N 1.478 116.088 114.554 0.093 0.000 2.777 32 T HA -0.224 nan 4.350 nan 0.000 0.266 32 T C 1.803 176.462 174.700 -0.068 0.000 1.040 32 T CA 4.439 66.594 62.100 0.092 0.000 1.141 32 T CB -0.512 68.389 68.868 0.055 0.000 0.868 32 T HN -0.220 8.382 8.240 0.095 -0.305 0.444 33 A N 1.078 123.916 122.820 0.030 0.000 1.902 33 A HA -0.260 nan 4.320 nan 0.000 0.217 33 A C 1.660 179.296 177.584 0.086 0.000 1.181 33 A CA 3.307 55.398 52.037 0.090 0.000 0.623 33 A CB -0.816 18.255 19.000 0.119 0.000 0.818 33 A HN 0.257 8.451 8.150 0.073 0.000 0.443 34 E N -1.419 118.817 120.200 0.060 0.000 2.077 34 E HA -0.367 nan 4.350 nan 0.000 0.193 34 E C 2.014 178.594 176.600 -0.033 0.000 0.989 34 E CA 2.571 58.989 56.400 0.029 0.000 0.800 34 E CB -0.261 29.469 29.700 0.050 0.000 0.746 34 E HN -0.008 8.390 8.360 0.064 0.000 0.452 35 N N -0.291 118.386 118.700 -0.039 0.000 2.043 35 N HA -0.309 nan 4.740 nan 0.000 0.193 35 N C 1.989 177.468 175.510 -0.052 0.000 1.037 35 N CA 3.255 56.217 53.050 -0.147 0.000 0.851 35 N CB -0.038 38.399 38.487 -0.084 0.000 1.027 35 N HN -0.511 7.886 8.380 0.028 0.000 0.422 36 F N 0.818 120.707 119.950 -0.102 0.000 2.134 36 F HA -0.328 nan 4.527 nan 0.000 0.299 36 F C 1.649 177.455 175.800 0.012 0.000 1.097 36 F CA 3.522 61.526 58.000 0.006 0.000 1.264 36 F CB 0.358 39.347 39.000 -0.017 0.000 1.001 36 F HN -0.463 7.912 8.300 0.125 0.000 0.479 37 R N -0.614 119.968 120.500 0.136 0.000 2.070 37 R HA -0.498 nan 4.340 nan 0.000 0.233 37 R C 2.039 178.272 176.300 -0.112 0.000 1.137 37 R CA 3.552 59.675 56.100 0.038 0.000 0.945 37 R CB -0.077 30.253 30.300 0.050 0.000 0.845 37 R HN 0.148 8.526 8.270 0.180 0.000 0.430 38 A N -1.101 121.617 122.820 -0.169 0.000 1.933 38 A HA -0.226 nan 4.320 nan 0.000 0.218 38 A C 2.420 179.772 177.584 -0.386 0.000 1.175 38 A CA 2.957 54.834 52.037 -0.266 0.000 0.628 38 A CB -0.758 18.061 19.000 -0.302 0.000 0.814 38 A HN -0.001 8.068 8.150 -0.135 0.000 0.444 39 L N -3.517 117.430 121.223 -0.460 0.000 2.201 39 L HA -0.351 nan 4.340 nan 0.000 0.212 39 L C 2.422 178.897 176.870 -0.657 0.000 1.105 39 L CA 2.716 57.118 54.840 -0.730 0.000 0.775 39 L CB -0.501 40.910 42.059 -1.079 0.000 0.913 39 L HN -0.117 7.888 8.230 -0.376 0.000 0.440 40 S N -1.316 114.160 115.700 -0.373 0.000 2.414 40 S HA -0.222 nan 4.470 nan 0.000 0.227 40 S C 1.114 175.601 174.600 -0.188 0.000 1.022 40 S CA 3.647 61.759 58.200 -0.147 0.000 0.958 40 S CB 0.155 63.328 63.200 -0.046 0.000 0.797 40 S HN -0.128 7.856 8.310 -0.346 0.119 0.493 41 T N -7.400 107.027 114.554 -0.211 0.000 3.054 41 T HA 0.212 nan 4.350 nan 0.000 0.259 41 T C 1.749 176.315 174.700 -0.224 0.000 1.092 41 T CA 0.175 62.167 62.100 -0.180 0.000 1.121 41 T CB 0.899 69.682 68.868 -0.142 0.000 0.912 41 T HN -0.639 7.463 8.240 -0.230 0.000 0.489 42 G N 4.083 112.690 108.800 -0.322 0.000 2.153 42 G HA2 -0.395 nan 3.960 nan 0.000 0.252 42 G HA3 -0.395 nan 3.960 nan 0.000 0.252 42 G C 0.637 175.319 174.900 -0.364 0.000 0.994 42 G CA 0.424 45.297 45.100 -0.378 0.000 0.698 42 G HN 0.054 8.126 8.290 -0.364 0.000 0.521 43 E N -0.281 119.721 120.200 -0.330 0.000 2.333 43 E HA -0.212 nan 4.350 nan 0.000 0.198 43 E C 0.746 177.141 176.600 -0.342 0.000 1.007 43 E CA 2.050 58.284 56.400 -0.278 0.000 0.845 43 E CB -0.425 29.146 29.700 -0.215 0.000 0.766 43 E HN -0.367 7.768 8.360 -0.317 0.035 0.507 44 K N -3.133 116.940 120.400 -0.546 0.000 2.404 44 K HA 0.072 nan 4.320 nan 0.000 0.194 44 K C 0.499 176.730 176.600 -0.615 0.000 1.023 44 K CA -1.203 54.700 56.287 -0.640 0.000 1.094 44 K CB -0.162 31.754 32.500 -0.975 0.000 0.841 44 K HN -0.084 7.737 8.250 -0.651 0.039 0.523 45 G N -1.144 107.360 108.800 -0.493 0.000 2.144 45 G HA2 -0.233 nan 3.960 nan 0.000 0.218 45 G HA3 -0.233 nan 3.960 nan 0.000 0.218 45 G C -1.425 173.398 174.900 -0.129 0.000 0.988 45 G CA 0.126 45.086 45.100 -0.234 0.000 0.659 45 G HN -0.113 7.715 8.290 -0.479 0.174 0.522 46 F N -5.412 114.373 119.950 -0.275 0.000 2.719 46 F HA 0.420 nan 4.527 nan 0.000 0.309 46 F C -2.309 173.067 175.800 -0.708 0.000 1.138 46 F CA -2.567 55.174 58.000 -0.431 0.000 0.943 46 F CB 1.304 40.101 39.000 -0.338 0.000 1.304 46 F HN -1.026 6.688 8.300 -0.901 0.045 0.445 47 G N -1.387 106.905 108.800 -0.847 0.000 2.335 47 G HA2 -0.081 nan 3.960 nan 0.000 0.291 47 G HA3 -0.081 nan 3.960 nan 0.000 0.291 47 G C -1.930 172.492 174.900 -0.796 0.000 1.261 47 G CA 0.302 44.804 45.100 -0.996 0.000 0.871 47 G HN -0.448 7.342 8.290 -0.833 0.000 0.491 48 Y N -1.719 118.346 120.300 -0.390 0.000 2.395 48 Y HA -0.130 nan 4.550 nan 0.000 0.293 48 Y C 1.197 176.953 175.900 -0.240 0.000 1.123 48 Y CA 0.500 58.442 58.100 -0.262 0.000 1.227 48 Y CB 0.637 38.868 38.460 -0.382 0.000 1.012 48 Y HN -0.051 7.842 8.280 -0.646 0.000 0.552 49 K N 0.094 120.434 120.400 -0.101 0.000 2.466 49 K HA -0.463 nan 4.320 nan 0.000 0.278 49 K C 0.724 177.309 176.600 -0.025 0.000 1.048 49 K CA 2.151 58.389 56.287 -0.081 0.000 1.088 49 K CB -0.332 32.114 32.500 -0.089 0.000 0.884 49 K HN -0.379 7.774 8.250 -0.162 0.000 0.478 50 G N 5.685 114.482 108.800 -0.004 0.000 2.217 50 G HA2 -0.306 nan 3.960 nan 0.000 0.246 50 G HA3 -0.306 nan 3.960 nan 0.000 0.246 50 G C -0.120 174.825 174.900 0.074 0.000 0.990 50 G CA -0.050 45.069 45.100 0.031 0.000 0.627 50 G HN 0.707 8.984 8.290 -0.022 0.000 0.522 51 S N 1.538 117.298 115.700 0.100 0.000 2.634 51 S HA 0.228 nan 4.470 nan 0.000 0.261 51 S C -0.686 173.967 174.600 0.088 0.000 1.271 51 S CA -0.224 58.079 58.200 0.172 0.000 0.985 51 S CB 1.969 65.303 63.200 0.222 0.000 0.968 51 S HN 0.007 8.169 8.310 0.062 0.185 0.568 52 C N -3.639 115.729 119.300 0.113 0.000 2.719 52 C HA 0.957 nan 4.460 nan 0.000 0.327 52 C C -0.302 174.708 174.990 0.033 0.000 1.238 52 C CA -2.995 56.088 59.018 0.109 0.000 1.727 52 C CB 3.681 31.508 27.740 0.145 0.000 2.256 52 C HN 0.096 8.435 8.230 0.182 0.000 0.489 53 F N 1.862 121.860 119.950 0.081 0.000 2.368 53 F HA 0.139 nan 4.527 nan 0.000 0.362 53 F C 0.238 176.050 175.800 0.021 0.000 1.137 53 F CA -0.267 57.747 58.000 0.023 0.000 1.161 53 F CB 0.040 39.054 39.000 0.023 0.000 1.265 53 F HN 0.481 9.043 8.300 0.437 0.000 0.530 54 H N 2.722 121.843 119.070 0.086 0.000 2.548 54 H HA 0.034 nan 4.556 nan 0.000 0.268 54 H C -0.623 174.750 175.328 0.074 0.000 0.975 54 H CA 0.152 56.243 56.048 0.072 0.000 1.195 54 H CB 0.711 30.491 29.762 0.031 0.000 1.397 54 H HN -0.125 8.223 8.280 0.113 0.000 0.572 55 R N -0.224 120.050 120.500 -0.377 0.000 2.531 55 R HA 0.251 nan 4.340 nan 0.000 0.293 55 R C -2.673 173.562 176.300 -0.109 0.000 1.124 55 R CA -0.090 55.877 56.100 -0.222 0.000 0.945 55 R CB 2.623 32.718 30.300 -0.341 0.000 1.195 55 R HN -0.944 7.036 8.270 -0.407 0.046 0.433 56 I N 7.155 127.719 120.570 -0.010 0.000 2.466 56 I HA 0.657 nan 4.170 nan 0.000 0.289 56 I C -1.881 174.263 176.117 0.044 0.000 1.026 56 I CA -0.800 60.510 61.300 0.017 0.000 1.078 56 I CB 3.760 41.792 38.000 0.053 0.000 1.249 56 I HN 0.708 8.834 8.210 0.015 0.094 0.429 57 I N 6.184 126.789 120.570 0.058 0.000 2.448 57 I HA 0.405 nan 4.170 nan 0.000 0.281 57 I C -2.396 173.805 176.117 0.141 0.000 1.027 57 I CA -3.406 57.973 61.300 0.131 0.000 1.111 57 I CB 2.298 40.460 38.000 0.270 0.000 1.236 57 I HN 0.639 8.858 8.210 0.015 0.000 0.452 58 P HA -0.224 nan 4.420 nan 0.000 0.264 58 P C -0.160 177.216 177.300 0.128 0.000 1.183 58 P CA 1.436 64.586 63.100 0.083 0.000 0.763 58 P CB -0.215 31.512 31.700 0.045 0.000 0.807 59 G N 2.482 111.358 108.800 0.126 0.000 2.184 59 G HA2 -0.416 nan 3.960 nan 0.000 0.264 59 G HA3 -0.416 nan 3.960 nan 0.000 0.264 59 G C -1.086 173.982 174.900 0.280 0.000 0.975 59 G CA 0.644 45.839 45.100 0.158 0.000 0.642 59 G HN 0.610 9.294 8.290 0.093 -0.337 0.536 60 F N 1.300 121.306 119.950 0.093 0.000 2.199 60 F HA 0.585 nan 4.527 nan 0.000 0.244 60 F C -2.217 173.649 175.800 0.110 0.000 1.027 60 F CA -0.340 57.733 58.000 0.122 0.000 1.207 60 F CB 2.005 41.078 39.000 0.122 0.000 1.500 60 F HN -0.364 8.025 8.300 0.285 0.083 0.622 61 M N -7.968 111.484 119.600 -0.247 0.000 3.012 61 M HA 0.387 nan 4.480 nan 0.000 0.272 61 M C -2.819 173.393 176.300 -0.147 0.000 1.187 61 M CA -1.042 54.100 55.300 -0.263 0.000 0.813 61 M CB 2.963 35.280 32.600 -0.472 0.000 1.626 61 M HN -0.470 7.751 8.290 -0.115 0.000 0.507 62 C N -0.309 118.984 119.300 -0.011 0.000 2.345 62 C HA 0.755 nan 4.460 nan 0.000 0.323 62 C C -1.608 173.489 174.990 0.177 0.000 1.276 62 C CA -0.947 58.109 59.018 0.063 0.000 1.543 62 C CB 0.928 28.674 27.740 0.010 0.000 2.211 62 C HN 0.402 8.664 8.230 0.054 0.000 0.493 63 Q N 4.752 124.595 119.800 0.071 0.000 2.337 63 Q HA 0.850 nan 4.340 nan 0.000 0.266 63 Q C -1.694 174.116 176.000 -0.316 0.000 1.023 63 Q CA -1.622 54.100 55.803 -0.134 0.000 0.829 63 Q CB 3.734 32.311 28.738 -0.268 0.000 1.306 63 Q HN 0.755 9.032 8.270 0.013 0.000 0.449 64 G N 1.099 109.436 108.800 -0.771 0.000 2.706 64 G HA2 0.685 nan 3.960 nan 0.000 0.307 64 G HA3 0.685 nan 3.960 nan 0.000 0.307 64 G C -2.150 172.295 174.900 -0.759 0.000 1.307 64 G CA -0.367 44.221 45.100 -0.853 0.000 0.790 64 G HN 0.441 8.113 8.290 -1.030 0.000 0.503 65 G N -2.638 105.966 108.800 -0.326 0.000 2.176 65 G HA2 -0.477 nan 3.960 nan 0.000 0.232 65 G HA3 -0.477 nan 3.960 nan 0.000 0.232 65 G C -1.551 173.490 174.900 0.236 0.000 0.986 65 G CA 0.335 45.577 45.100 0.236 0.000 0.643 65 G HN -0.058 8.036 8.290 -0.327 0.000 0.522 66 D N 1.664 122.057 120.400 -0.011 0.000 2.483 66 D HA 0.082 nan 4.640 nan 0.000 0.220 66 D C 0.358 176.471 176.300 -0.313 0.000 1.173 66 D CA -2.439 51.419 54.000 -0.236 0.000 0.964 66 D CB -0.858 39.727 40.800 -0.358 0.000 1.046 66 D HN -0.142 8.165 8.370 -0.023 0.050 0.517 67 F N 1.616 121.460 119.950 -0.177 0.000 2.811 67 F HA 0.153 nan 4.527 nan 0.000 0.301 67 F C -0.290 175.239 175.800 -0.451 0.000 1.151 67 F CA 0.214 58.066 58.000 -0.247 0.000 1.412 67 F CB -0.650 38.328 39.000 -0.037 0.000 1.113 67 F HN -0.503 7.479 8.300 -0.487 0.025 0.579 68 T N -2.545 111.601 114.554 -0.680 0.000 3.044 68 T HA 0.033 nan 4.350 nan 0.000 0.237 68 T C 1.942 176.401 174.700 -0.402 0.000 1.001 68 T CA 1.213 63.047 62.100 -0.443 0.000 1.160 68 T CB 0.490 69.109 68.868 -0.416 0.000 0.889 68 T HN -0.533 7.310 8.240 -0.816 -0.093 0.442 69 R N -1.139 119.107 120.500 -0.424 0.000 2.237 69 R HA 0.148 nan 4.340 nan 0.000 0.195 69 R C -0.287 175.926 176.300 -0.146 0.000 0.956 69 R CA -0.800 55.166 56.100 -0.223 0.000 1.029 69 R CB 0.270 30.456 30.300 -0.190 0.000 0.972 69 R HN 0.008 8.286 8.270 -0.461 -0.285 0.493 70 H N -4.860 114.127 119.070 -0.139 0.000 3.010 70 H HA -0.349 nan 4.556 nan 0.000 0.272 70 H C -0.743 174.480 175.328 -0.175 0.000 1.151 70 H CA 1.313 57.290 56.048 -0.119 0.000 1.159 70 H CB -2.084 27.654 29.762 -0.042 0.000 1.295 70 H HN -0.239 7.865 8.280 -0.658 -0.219 0.344 71 N N -4.302 114.264 118.700 -0.224 0.000 2.143 71 N HA 0.024 nan 4.740 nan 0.000 0.229 71 N C 0.385 175.637 175.510 -0.431 0.000 1.294 71 N CA -0.711 52.202 53.050 -0.228 0.000 0.883 71 N CB 1.517 39.957 38.487 -0.079 0.000 1.148 71 N HN -0.448 7.922 8.380 -0.261 -0.147 0.511 72 G N -1.130 107.228 108.800 -0.736 0.000 2.194 72 G HA2 -0.281 nan 3.960 nan 0.000 0.236 72 G HA3 -0.281 nan 3.960 nan 0.000 0.236 72 G C 0.189 174.966 174.900 -0.204 0.000 0.987 72 G CA 0.553 45.336 45.100 -0.528 0.000 0.635 72 G HN 0.166 8.271 8.290 -0.713 -0.243 0.520 73 T N -2.909 111.530 114.554 -0.192 0.000 3.086 73 T HA 0.247 nan 4.350 nan 0.000 0.250 73 T C 0.135 174.746 174.700 -0.148 0.000 1.074 73 T CA -0.419 61.606 62.100 -0.124 0.000 0.988 73 T CB 0.410 69.224 68.868 -0.091 0.000 0.988 73 T HN 0.080 8.522 8.240 -0.220 -0.333 0.530 74 G N 1.359 110.030 108.800 -0.216 0.000 3.212 74 G HA2 0.544 nan 3.960 nan 0.000 0.188 74 G HA3 0.544 nan 3.960 nan 0.000 0.188 74 G C -1.595 173.114 174.900 -0.319 0.000 1.254 74 G CA -1.465 43.479 45.100 -0.260 0.000 0.957 74 G HN -0.642 7.712 8.290 -0.254 -0.217 0.596 75 G N -1.384 107.112 108.800 -0.507 0.000 2.663 75 G HA2 -0.246 nan 3.960 nan 0.000 0.686 75 G HA3 -0.246 nan 3.960 nan 0.000 0.686 75 G C -2.581 172.059 174.900 -0.434 0.000 1.246 75 G CA -0.371 44.300 45.100 -0.716 0.000 0.795 75 G HN -0.090 7.902 8.290 -0.498 0.000 0.627 76 K N -1.058 119.126 120.400 -0.360 0.000 2.556 76 K HA 0.511 nan 4.320 nan 0.000 0.274 76 K C -1.815 174.867 176.600 0.136 0.000 0.966 76 K CA -1.997 54.239 56.287 -0.085 0.000 0.865 76 K CB 3.655 36.050 32.500 -0.175 0.000 1.444 76 K HN -0.061 7.891 8.250 -0.498 0.000 0.433 77 S N -0.878 114.933 115.700 0.185 0.000 2.686 77 S HA 0.381 nan 4.470 nan 0.000 0.270 77 S C 1.796 176.449 174.600 0.087 0.000 1.194 77 S CA -0.485 57.839 58.200 0.206 0.000 0.990 77 S CB 2.870 66.303 63.200 0.389 0.000 1.029 77 S HN -0.070 8.339 8.310 0.164 0.000 0.560 78 I N -5.519 114.924 120.570 -0.212 0.000 3.684 78 I HA 0.065 nan 4.170 nan 0.000 0.304 78 I C -0.800 175.073 176.117 -0.408 0.000 1.278 78 I CA 1.197 62.331 61.300 -0.276 0.000 1.272 78 I CB -0.151 37.521 38.000 -0.547 0.000 1.029 78 I HN 0.177 8.492 8.210 -0.398 -0.344 0.458 79 Y N -2.266 118.018 120.300 -0.027 0.000 2.458 79 Y HA 0.024 nan 4.550 nan 0.000 0.256 79 Y C 0.057 175.970 175.900 0.022 0.000 1.159 79 Y CA -1.039 57.033 58.100 -0.046 0.000 1.261 79 Y CB 0.483 38.854 38.460 -0.147 0.000 1.119 79 Y HN -0.600 7.467 8.280 -0.214 0.085 0.524 80 G N -0.976 107.908 108.800 0.140 0.000 2.265 80 G HA2 -0.199 nan 3.960 nan 0.000 0.246 80 G HA3 -0.199 nan 3.960 nan 0.000 0.246 80 G C -0.673 174.283 174.900 0.092 0.000 1.299 80 G CA -0.510 44.650 45.100 0.101 0.000 1.117 80 G HN -0.980 7.309 8.290 0.097 0.059 0.485 81 E N 2.118 122.359 120.200 0.068 0.000 2.028 81 E HA -0.176 nan 4.350 nan 0.000 0.191 81 E C 0.308 176.971 176.600 0.106 0.000 0.988 81 E CA 2.726 59.153 56.400 0.044 0.000 0.799 81 E CB 0.336 30.046 29.700 0.017 0.000 0.755 81 E HN 0.418 8.817 8.360 0.064 0.000 0.447 82 K N -3.925 116.568 120.400 0.154 0.000 2.512 82 K HA 0.487 nan 4.320 nan 0.000 0.263 82 K C -1.143 175.639 176.600 0.303 0.000 0.966 82 K CA -1.200 55.203 56.287 0.194 0.000 0.851 82 K CB 4.356 36.900 32.500 0.072 0.000 1.395 82 K HN -0.627 7.707 8.250 0.141 0.000 0.440 83 F N -1.179 118.817 119.950 0.076 0.000 2.629 83 F HA 0.375 nan 4.527 nan 0.000 0.316 83 F C -1.762 174.041 175.800 0.005 0.000 1.081 83 F CA -2.448 55.572 58.000 0.033 0.000 0.954 83 F CB 3.109 42.119 39.000 0.017 0.000 1.337 83 F HN 0.912 9.115 8.300 0.020 0.109 0.474 84 E N -0.514 119.706 120.200 0.034 0.000 2.422 84 E HA -0.192 nan 4.350 nan 0.000 0.260 84 E C -0.501 175.994 176.600 -0.176 0.000 1.108 84 E CA -0.221 56.142 56.400 -0.061 0.000 0.943 84 E CB 0.274 29.977 29.700 0.004 0.000 0.961 84 E HN 0.176 8.645 8.360 0.182 0.000 0.443 85 D N 2.464 122.766 120.400 -0.163 0.000 2.338 85 D HA -0.004 nan 4.640 nan 0.000 0.255 85 D C -0.222 175.920 176.300 -0.264 0.000 1.237 85 D CA 0.655 54.494 54.000 -0.268 0.000 0.883 85 D CB -0.333 40.315 40.800 -0.254 0.000 1.087 85 D HN -0.201 8.440 8.370 -0.096 -0.329 0.485 86 E N 5.979 126.055 120.200 -0.206 0.000 2.038 86 E HA -0.359 nan 4.350 nan 0.000 0.195 86 E C -0.979 175.508 176.600 -0.189 0.000 1.000 86 E CA 2.294 58.619 56.400 -0.124 0.000 0.803 86 E CB 0.607 30.290 29.700 -0.028 0.000 0.750 86 E HN 0.653 8.902 8.360 -0.184 0.000 0.448 87 N N -6.591 111.909 118.700 -0.333 0.000 3.348 87 N HA -0.061 nan 4.740 nan 0.000 0.233 87 N C -1.710 173.519 175.510 -0.469 0.000 1.440 87 N CA -0.331 52.542 53.050 -0.294 0.000 0.887 87 N CB 0.745 39.179 38.487 -0.087 0.000 1.410 87 N HN -0.634 7.498 8.380 -0.413 0.000 0.502 88 F N -3.187 116.791 119.950 0.046 0.000 2.881 88 F HA 0.362 nan 4.527 nan 0.000 0.343 88 F C 0.039 175.861 175.800 0.036 0.000 1.233 88 F CA -1.669 56.362 58.000 0.052 0.000 1.262 88 F CB -0.073 38.962 39.000 0.059 0.000 0.980 88 F HN 0.177 8.531 8.300 0.091 0.000 0.506 89 I N -1.017 119.625 120.570 0.119 0.000 2.163 89 I HA -0.344 nan 4.170 nan 0.000 0.243 89 I C 0.490 176.636 176.117 0.047 0.000 1.085 89 I CA 3.153 64.494 61.300 0.069 0.000 1.347 89 I CB 0.102 38.116 38.000 0.023 0.000 1.044 89 I HN -0.615 7.824 8.210 0.059 -0.194 0.408 90 L N -2.628 118.614 121.223 0.032 0.000 2.399 90 L HA 0.067 nan 4.340 nan 0.000 0.266 90 L C -1.123 175.740 176.870 -0.012 0.000 1.114 90 L CA -0.554 54.276 54.840 -0.017 0.000 0.804 90 L CB 0.460 42.495 42.059 -0.040 0.000 1.146 90 L HN -0.162 8.096 8.230 0.045 0.000 0.451 91 K N -1.471 118.904 120.400 -0.042 0.000 2.306 91 K HA 0.292 nan 4.320 nan 0.000 0.236 91 K C -0.484 176.049 176.600 -0.112 0.000 1.013 91 K CA -1.628 54.643 56.287 -0.026 0.000 0.857 91 K CB 2.826 35.356 32.500 0.051 0.000 1.214 91 K HN -0.029 8.192 8.250 -0.048 0.000 0.449 92 H N 2.118 121.194 119.070 0.011 0.000 2.855 92 H HA 0.142 nan 4.556 nan 0.000 0.238 92 H C 0.656 175.971 175.328 -0.022 0.000 1.847 92 H CA -0.064 55.972 56.048 -0.021 0.000 1.368 92 H CB -2.192 27.540 29.762 -0.049 0.000 1.758 92 H HN 0.433 9.244 8.280 0.261 -0.375 0.546 93 T N -2.428 112.156 114.554 0.050 0.000 3.055 93 T HA -0.006 nan 4.350 nan 0.000 0.265 93 T C -0.073 174.652 174.700 0.041 0.000 1.111 93 T CA 0.846 62.970 62.100 0.040 0.000 1.118 93 T CB 0.295 69.172 68.868 0.015 0.000 0.909 93 T HN -0.097 8.111 8.240 0.006 0.035 0.501 94 G N 0.424 109.249 108.800 0.042 0.000 2.341 94 G HA2 0.166 nan 3.960 nan 0.000 0.299 94 G HA3 0.166 nan 3.960 nan 0.000 0.299 94 G C -3.665 171.260 174.900 0.042 0.000 1.274 94 G CA -0.576 44.550 45.100 0.044 0.000 0.853 94 G HN -0.733 7.580 8.290 0.040 0.000 0.493 95 P HA -0.027 nan 4.420 nan 0.000 0.269 95 P C -0.409 176.903 177.300 0.020 0.000 1.209 95 P CA 0.137 63.259 63.100 0.038 0.000 0.776 95 P CB -0.114 31.606 31.700 0.034 0.000 0.876 96 G N 1.255 110.065 108.800 0.016 0.000 2.217 96 G HA2 -0.391 nan 3.960 nan 0.000 0.246 96 G HA3 -0.391 nan 3.960 nan 0.000 0.246 96 G C -0.185 174.694 174.900 -0.035 0.000 0.990 96 G CA -0.037 45.064 45.100 0.001 0.000 0.627 96 G HN 0.681 8.893 8.290 0.027 0.094 0.522 97 I N 2.798 123.334 120.570 -0.056 0.000 2.618 97 I HA -0.004 nan 4.170 nan 0.000 0.284 97 I C -1.397 174.546 176.117 -0.290 0.000 1.146 97 I CA -0.254 60.958 61.300 -0.147 0.000 1.425 97 I CB -0.828 37.100 38.000 -0.120 0.000 1.383 97 I HN -0.756 7.377 8.210 -0.022 0.065 0.562 98 L N 8.889 129.811 121.223 -0.502 0.000 2.272 98 L HA 0.604 nan 4.340 nan 0.000 0.289 98 L C -2.205 174.051 176.870 -1.023 0.000 1.032 98 L CA -1.180 53.170 54.840 -0.817 0.000 0.810 98 L CB 2.013 43.359 42.059 -1.189 0.000 1.205 98 L HN 0.405 8.344 8.230 -0.485 0.000 0.422 99 S N 5.045 120.233 115.700 -0.852 0.000 2.595 99 S HA 0.694 nan 4.470 nan 0.000 0.281 99 S C -1.830 172.757 174.600 -0.022 0.000 1.117 99 S CA -1.721 56.160 58.200 -0.533 0.000 0.873 99 S CB 2.590 65.340 63.200 -0.749 0.000 1.108 99 S HN 0.721 8.534 8.310 -0.828 0.000 0.477 100 M N 3.275 123.138 119.600 0.438 0.000 2.185 100 M HA 0.259 nan 4.480 nan 0.000 0.357 100 M C -0.761 175.967 176.300 0.714 0.000 1.260 100 M CA -2.489 53.133 55.300 0.537 0.000 1.124 100 M CB -0.168 32.636 32.600 0.339 0.000 1.600 100 M HN 0.212 8.770 8.290 0.446 0.000 0.467 101 A N 4.608 127.801 122.820 0.622 0.000 2.304 101 A HA 0.175 nan 4.320 nan 0.000 0.271 101 A C -2.136 175.680 177.584 0.386 0.000 1.091 101 A CA -0.705 51.639 52.037 0.511 0.000 0.812 101 A CB 0.904 20.092 19.000 0.314 0.000 1.056 101 A HN 0.274 8.647 8.150 0.543 0.103 0.489 102 N N -2.653 116.253 118.700 0.343 0.000 3.277 102 N HA 0.279 nan 4.740 nan 0.000 0.278 102 N C -1.844 173.743 175.510 0.130 0.000 1.544 102 N CA -0.545 52.609 53.050 0.173 0.000 0.869 102 N CB 2.099 40.639 38.487 0.088 0.000 1.584 102 N HN -0.158 8.472 8.380 0.416 0.000 0.564 103 A N -1.733 121.127 122.820 0.066 0.000 2.795 103 A HA 0.325 nan 4.320 nan 0.000 0.282 103 A C -1.237 176.364 177.584 0.029 0.000 0.964 103 A CA -0.417 51.651 52.037 0.051 0.000 1.045 103 A CB 0.872 19.893 19.000 0.035 0.000 1.174 103 A HN 0.572 8.748 8.150 0.043 0.000 0.493 104 G N -1.630 107.180 108.800 0.016 0.000 2.384 104 G HA2 -0.201 nan 3.960 nan 0.000 0.668 104 G HA3 -0.201 nan 3.960 nan 0.000 0.668 104 G C -3.292 171.605 174.900 -0.005 0.000 1.280 104 G CA -0.333 44.768 45.100 0.000 0.000 0.992 104 G HN -0.374 7.865 8.290 0.014 0.059 0.512 105 P HA -0.229 nan 4.420 nan 0.000 0.262 105 P C -1.154 176.154 177.300 0.013 0.000 1.182 105 P CA 0.641 63.759 63.100 0.030 0.000 0.761 105 P CB -0.260 31.461 31.700 0.035 0.000 0.795 106 N N 1.632 120.333 118.700 0.001 0.000 2.738 106 N HA -0.470 nan 4.740 nan 0.000 0.249 106 N C -0.839 174.638 175.510 -0.055 0.000 1.047 106 N CA 1.627 54.652 53.050 -0.041 0.000 0.707 106 N CB -1.647 36.834 38.487 -0.010 0.000 0.937 106 N HN 0.347 9.078 8.380 0.025 -0.336 0.545 107 T N -8.502 106.008 114.554 -0.074 0.000 3.487 107 T HA 0.145 nan 4.350 nan 0.000 0.287 107 T C -0.137 174.512 174.700 -0.085 0.000 1.004 107 T CA -1.339 60.729 62.100 -0.053 0.000 0.977 107 T CB 0.805 69.667 68.868 -0.011 0.000 1.180 107 T HN -0.298 7.894 8.240 -0.079 0.000 0.490 108 N N 3.377 121.926 118.700 -0.251 0.000 2.475 108 N HA 0.029 nan 4.740 nan 0.000 0.267 108 N C -0.265 175.184 175.510 -0.102 0.000 1.169 108 N CA 1.152 54.000 53.050 -0.335 0.000 0.947 108 N CB 1.097 38.992 38.487 -0.987 0.000 1.061 108 N HN -0.270 7.905 8.380 -0.341 0.000 0.466 109 G N 1.451 110.307 108.800 0.094 0.000 2.667 109 G HA2 0.282 nan 3.960 nan 0.000 0.209 109 G HA3 0.282 nan 3.960 nan 0.000 0.209 109 G C -1.428 173.655 174.900 0.305 0.000 1.963 109 G CA 0.074 45.292 45.100 0.196 0.000 0.728 109 G HN 0.307 8.655 8.290 0.095 0.000 0.807 110 S N -1.403 114.456 115.700 0.266 0.000 2.628 110 S HA 0.036 nan 4.470 nan 0.000 0.246 110 S C 0.352 175.310 174.600 0.597 0.000 1.062 110 S CA 0.128 58.594 58.200 0.443 0.000 1.028 110 S CB 1.675 65.137 63.200 0.436 0.000 0.985 110 S HN -0.013 8.394 8.310 0.162 0.000 0.551 111 Q N 1.153 121.174 119.800 0.369 0.000 2.364 111 Q HA 0.107 nan 4.340 nan 0.000 0.267 111 Q C -0.964 175.303 176.000 0.445 0.000 0.999 111 Q CA 0.773 56.758 55.803 0.303 0.000 0.886 111 Q CB 0.837 29.668 28.738 0.155 0.000 1.243 111 Q HN -0.422 7.993 8.270 0.242 0.000 0.415 112 F N -1.443 118.704 119.950 0.328 0.000 2.715 112 F HA 0.990 nan 4.527 nan 0.000 0.318 112 F C -2.626 173.397 175.800 0.371 0.000 1.141 112 F CA -2.395 55.825 58.000 0.368 0.000 0.950 112 F CB 3.559 42.800 39.000 0.402 0.000 1.374 112 F HN 0.293 8.370 8.300 -0.373 0.000 0.477 113 F N -5.761 114.316 119.950 0.212 0.000 2.601 113 F HA 0.840 nan 4.527 nan 0.000 0.309 113 F C -2.553 173.337 175.800 0.150 0.000 1.089 113 F CA -2.159 55.873 58.000 0.053 0.000 0.940 113 F CB 3.173 42.097 39.000 -0.125 0.000 1.273 113 F HN 0.688 9.069 8.300 0.135 0.000 0.450 114 I N 0.239 120.956 120.570 0.245 0.000 2.330 114 I HA 0.456 nan 4.170 nan 0.000 0.289 114 I C -0.532 175.646 176.117 0.102 0.000 1.001 114 I CA -1.661 59.711 61.300 0.120 0.000 1.193 114 I CB 1.358 39.506 38.000 0.248 0.000 1.345 114 I HN 0.614 9.020 8.210 0.325 0.000 0.461 115 C N 9.233 128.562 119.300 0.048 0.000 2.601 115 C HA 0.161 nan 4.460 nan 0.000 0.409 115 C C 1.200 176.232 174.990 0.069 0.000 1.293 115 C CA 0.636 59.707 59.018 0.088 0.000 2.101 115 C CB -0.354 27.449 27.740 0.104 0.000 2.639 115 C HN 0.826 9.029 8.230 -0.044 0.000 0.592 116 T N -1.959 112.646 114.554 0.085 0.000 3.129 116 T HA 0.285 nan 4.350 nan 0.000 0.267 116 T C -1.034 173.725 174.700 0.099 0.000 1.018 116 T CA -0.632 61.514 62.100 0.077 0.000 0.903 116 T CB 0.018 68.927 68.868 0.069 0.000 1.067 116 T HN 0.767 8.960 8.240 0.100 0.107 0.549 117 A N 0.631 123.525 122.820 0.123 0.000 2.608 117 A HA 0.161 nan 4.320 nan 0.000 0.292 117 A C -2.735 174.920 177.584 0.117 0.000 1.066 117 A CA -0.485 51.633 52.037 0.134 0.000 0.676 117 A CB 2.044 21.158 19.000 0.191 0.000 1.277 117 A HN -0.708 7.429 8.150 0.122 0.087 0.413 118 K N -0.266 120.193 120.400 0.099 0.000 2.447 118 K HA -0.149 nan 4.320 nan 0.000 0.281 118 K C -0.308 176.288 176.600 -0.007 0.000 1.031 118 K CA 0.951 57.278 56.287 0.068 0.000 1.019 118 K CB -0.082 32.465 32.500 0.079 0.000 0.918 118 K HN 0.088 8.401 8.250 0.104 0.000 0.476 119 T N 4.875 119.322 114.554 -0.179 0.000 3.514 119 T HA 0.376 nan 4.350 nan 0.000 0.259 119 T C 0.894 175.146 174.700 -0.746 0.000 1.466 119 T CA -1.917 59.670 62.100 -0.856 0.000 1.562 119 T CB -0.428 67.943 68.868 -0.829 0.000 0.924 119 T HN 0.079 8.293 8.240 -0.045 0.000 0.678 120 E N 2.803 122.857 120.200 -0.244 0.000 2.267 120 E HA -0.280 nan 4.350 nan 0.000 0.197 120 E C 0.941 177.546 176.600 0.008 0.000 0.998 120 E CA 2.800 59.185 56.400 -0.024 0.000 0.830 120 E CB -1.063 28.702 29.700 0.109 0.000 0.751 120 E HN 0.617 8.927 8.360 -0.083 0.000 0.491 121 W N -3.360 117.944 121.300 0.006 0.000 2.611 121 W HA -0.061 nan 4.660 nan 0.000 0.251 121 W C 0.336 176.850 176.519 -0.008 0.000 1.265 121 W CA 0.296 57.634 57.345 -0.011 0.000 1.295 121 W CB -0.750 28.687 29.460 -0.039 0.000 1.129 121 W HN -0.575 7.607 8.180 0.071 0.040 0.630 122 L N -3.015 117.982 121.223 -0.377 0.000 2.585 122 L HA 0.010 nan 4.340 nan 0.000 0.226 122 L C -0.119 176.735 176.870 -0.026 0.000 1.113 122 L CA -0.311 54.376 54.840 -0.254 0.000 0.876 122 L CB -0.416 41.228 42.059 -0.692 0.000 1.072 122 L HN -0.349 7.411 8.230 -0.686 0.058 0.468 123 D N 0.848 121.279 120.400 0.053 0.000 2.493 123 D HA -0.171 nan 4.640 nan 0.000 0.240 123 D C 1.166 177.480 176.300 0.022 0.000 1.142 123 D CA 2.337 56.462 54.000 0.208 0.000 0.872 123 D CB -0.368 40.526 40.800 0.157 0.000 1.173 123 D HN -0.591 7.588 8.370 -0.021 0.178 0.467 124 G N 3.145 111.895 108.800 -0.082 0.000 2.179 124 G HA2 -0.447 nan 3.960 nan 0.000 0.260 124 G HA3 -0.447 nan 3.960 nan 0.000 0.260 124 G C -0.085 174.138 174.900 -1.128 0.000 0.977 124 G CA 0.738 45.410 45.100 -0.714 0.000 0.641 124 G HN 0.533 8.921 8.290 0.163 0.000 0.533 125 K N -1.933 118.229 120.400 -0.397 0.000 2.425 125 K HA 0.126 nan 4.320 nan 0.000 0.201 125 K C -0.741 175.795 176.600 -0.106 0.000 1.128 125 K CA 0.227 56.357 56.287 -0.263 0.000 1.000 125 K CB 2.441 34.858 32.500 -0.138 0.000 0.961 125 K HN -0.335 7.791 8.250 -0.070 0.082 0.555 126 H N -0.798 118.545 119.070 0.455 0.000 2.667 126 H HA 0.138 nan 4.556 nan 0.000 0.353 126 H C -1.572 174.114 175.328 0.597 0.000 1.072 126 H CA -0.834 55.551 56.048 0.562 0.000 1.214 126 H CB 2.955 33.082 29.762 0.609 0.000 1.600 126 H HN -0.521 8.047 8.280 0.480 0.000 0.527 127 V N 4.715 124.908 119.914 0.466 0.000 2.405 127 V HA -0.045 nan 4.120 nan 0.000 0.264 127 V C -0.586 175.668 176.094 0.267 0.000 1.048 127 V CA -0.094 62.349 62.300 0.239 0.000 0.966 127 V CB -0.351 31.485 31.823 0.023 0.000 1.015 127 V HN 0.495 8.924 8.190 0.399 0.000 0.477 128 V N 7.750 127.728 119.914 0.106 0.000 2.555 128 V HA 0.214 nan 4.120 nan 0.000 0.286 128 V C -0.228 175.929 176.094 0.105 0.000 1.044 128 V CA 0.972 63.226 62.300 -0.077 0.000 1.026 128 V CB -0.258 31.424 31.823 -0.235 0.000 0.981 128 V HN 0.409 8.666 8.190 0.111 0.000 0.480 129 F N 1.068 120.966 119.950 -0.086 0.000 2.974 129 F HA 0.485 nan 4.527 nan 0.000 0.357 129 F C -1.813 173.766 175.800 -0.369 0.000 1.114 129 F CA -1.315 56.643 58.000 -0.070 0.000 1.099 129 F CB 2.512 41.455 39.000 -0.095 0.000 1.205 129 F HN 0.733 8.600 8.300 -0.723 0.000 0.535 130 G N -0.987 107.206 108.800 -1.012 0.000 2.488 130 G HA2 0.424 nan 3.960 nan 0.000 0.301 130 G HA3 0.424 nan 3.960 nan 0.000 0.301 130 G C -3.359 171.007 174.900 -0.889 0.000 1.339 130 G CA 0.639 44.897 45.100 -1.403 0.000 0.803 130 G HN -0.805 6.975 8.290 -0.850 0.000 0.482 131 K N -3.868 116.147 120.400 -0.643 0.000 2.556 131 K HA 0.669 nan 4.320 nan 0.000 0.274 131 K C -1.206 175.351 176.600 -0.071 0.000 0.966 131 K CA -1.483 54.675 56.287 -0.216 0.000 0.865 131 K CB 4.149 36.658 32.500 0.014 0.000 1.444 131 K HN 0.526 8.343 8.250 -0.723 0.000 0.433 132 V N 2.337 122.244 119.914 -0.012 0.000 2.529 132 V HA -0.167 nan 4.120 nan 0.000 0.292 132 V C -0.318 175.712 176.094 -0.108 0.000 1.028 132 V CA 1.607 63.847 62.300 -0.100 0.000 1.074 132 V CB -1.004 30.759 31.823 -0.100 0.000 0.958 132 V HN 0.395 8.470 8.190 -0.014 0.107 0.481 133 K N 8.837 129.143 120.400 -0.157 0.000 2.244 133 K HA 0.013 nan 4.320 nan 0.000 0.200 133 K C -0.334 176.206 176.600 -0.100 0.000 1.052 133 K CA 0.669 56.899 56.287 -0.095 0.000 0.980 133 K CB 1.781 34.232 32.500 -0.081 0.000 0.838 133 K HN 0.742 8.728 8.250 -0.257 0.110 0.481 134 E N -2.204 117.906 120.200 -0.151 0.000 2.372 134 E HA 0.147 nan 4.350 nan 0.000 0.279 134 E C -1.533 174.975 176.600 -0.155 0.000 0.946 134 E CA -0.077 56.251 56.400 -0.120 0.000 0.769 134 E CB 2.814 32.457 29.700 -0.096 0.000 1.230 134 E HN -0.660 7.563 8.360 -0.228 0.000 0.442 135 G N 2.799 111.536 108.800 -0.105 0.000 2.131 135 G HA2 -0.324 nan 3.960 nan 0.000 0.223 135 G HA3 -0.324 nan 3.960 nan 0.000 0.223 135 G C 0.386 175.234 174.900 -0.087 0.000 0.990 135 G CA 0.610 45.653 45.100 -0.095 0.000 0.671 135 G HN 0.593 8.835 8.290 -0.079 0.000 0.521 136 M N 0.461 120.015 119.600 -0.077 0.000 2.267 136 M HA -0.242 nan 4.480 nan 0.000 0.263 136 M C 0.042 176.324 176.300 -0.030 0.000 1.063 136 M CA 2.432 57.701 55.300 -0.052 0.000 1.090 136 M CB -0.606 31.971 32.600 -0.038 0.000 1.392 136 M HN -0.135 8.109 8.290 -0.077 0.000 0.422 137 N N -0.827 117.857 118.700 -0.026 0.000 2.244 137 N HA -0.288 nan 4.740 nan 0.000 0.183 137 N C 1.525 177.031 175.510 -0.005 0.000 1.016 137 N CA 2.737 55.779 53.050 -0.014 0.000 0.866 137 N CB -1.359 37.121 38.487 -0.011 0.000 0.980 137 N HN -0.071 8.258 8.380 -0.033 0.031 0.430 138 I N -0.127 120.438 120.570 -0.008 0.000 2.353 138 I HA -0.243 nan 4.170 nan 0.000 0.248 138 I C 1.870 177.991 176.117 0.007 0.000 1.119 138 I CA 1.940 63.246 61.300 0.010 0.000 1.417 138 I CB -1.243 36.765 38.000 0.013 0.000 1.078 138 I HN -0.126 7.927 8.210 -0.022 0.144 0.421 139 V N 0.612 120.519 119.914 -0.012 0.000 2.343 139 V HA -0.507 nan 4.120 nan 0.000 0.247 139 V C 2.147 178.236 176.094 -0.009 0.000 1.051 139 V CA 4.941 67.231 62.300 -0.017 0.000 1.036 139 V CB -1.034 30.787 31.823 -0.003 0.000 0.654 139 V HN -0.456 7.635 8.190 -0.022 0.086 0.451 140 E N -0.783 119.414 120.200 -0.005 0.000 2.077 140 E HA -0.387 nan 4.350 nan 0.000 0.193 140 E C 2.399 178.989 176.600 -0.017 0.000 0.989 140 E CA 2.987 59.382 56.400 -0.009 0.000 0.800 140 E CB -0.297 29.398 29.700 -0.009 0.000 0.746 140 E HN -0.182 8.173 8.360 -0.007 0.000 0.452 141 A N -1.483 121.338 122.820 0.003 0.000 1.902 141 A HA -0.214 nan 4.320 nan 0.000 0.217 141 A C 2.288 179.910 177.584 0.064 0.000 1.181 141 A CA 2.668 54.716 52.037 0.018 0.000 0.623 141 A CB -0.487 18.559 19.000 0.076 0.000 0.818 141 A HN -0.238 7.847 8.150 0.009 0.071 0.443 142 M N -1.280 118.385 119.600 0.108 0.000 2.149 142 M HA -0.429 nan 4.480 nan 0.000 0.261 142 M C 2.300 178.679 176.300 0.131 0.000 1.064 142 M CA 3.883 59.292 55.300 0.181 0.000 1.102 142 M CB -0.176 32.413 32.600 -0.018 0.000 1.369 142 M HN -0.113 8.136 8.290 0.058 0.076 0.408 143 E N -0.307 119.901 120.200 0.015 0.000 2.160 143 E HA -0.360 nan 4.350 nan 0.000 0.195 143 E C 2.441 179.001 176.600 -0.067 0.000 0.991 143 E CA 3.095 59.490 56.400 -0.009 0.000 0.810 143 E CB -0.271 29.422 29.700 -0.012 0.000 0.742 143 E HN -0.213 8.049 8.360 0.002 0.099 0.466 144 R N -1.970 118.403 120.500 -0.211 0.000 2.193 144 R HA -0.249 nan 4.340 nan 0.000 0.229 144 R C 2.223 178.247 176.300 -0.460 0.000 1.110 144 R CA 2.002 57.869 56.100 -0.389 0.000 0.988 144 R CB -0.389 29.552 30.300 -0.600 0.000 0.871 144 R HN -0.581 7.443 8.270 -0.199 0.126 0.458 145 F N -3.348 116.605 119.950 0.005 0.000 2.765 145 F HA 0.041 nan 4.527 nan 0.000 0.302 145 F C -0.041 175.770 175.800 0.018 0.000 1.111 145 F CA 0.117 58.125 58.000 0.013 0.000 1.359 145 F CB -0.149 38.859 39.000 0.013 0.000 1.097 145 F HN -0.489 7.602 8.300 -0.102 0.148 0.577 146 G N -1.392 107.476 108.800 0.113 0.000 2.557 146 G HA2 0.398 nan 3.960 nan 0.000 0.292 146 G HA3 0.398 nan 3.960 nan 0.000 0.292 146 G C -1.456 173.481 174.900 0.062 0.000 1.237 146 G CA -0.932 44.221 45.100 0.088 0.000 0.978 146 G HN -0.477 7.663 8.290 0.051 0.181 0.498 147 S N -2.500 113.237 115.700 0.061 0.000 2.625 147 S HA 0.204 nan 4.470 nan 0.000 0.271 147 S C 0.596 175.229 174.600 0.055 0.000 1.161 147 S CA -1.177 57.053 58.200 0.050 0.000 0.820 147 S CB 2.477 65.707 63.200 0.049 0.000 1.137 147 S HN -0.036 8.314 8.310 0.066 0.000 0.470 148 R N 1.829 122.355 120.500 0.044 0.000 2.096 148 R HA -0.307 nan 4.340 nan 0.000 0.240 148 R C -0.592 175.737 176.300 0.049 0.000 1.139 148 R CA 3.140 59.265 56.100 0.042 0.000 0.952 148 R CB -0.396 29.918 30.300 0.023 0.000 0.854 148 R HN 0.759 9.050 8.270 0.035 0.000 0.436 149 N N -5.850 112.875 118.700 0.043 0.000 2.467 149 N HA -0.040 nan 4.740 nan 0.000 0.184 149 N C 0.061 175.604 175.510 0.055 0.000 1.106 149 N CA 0.027 53.103 53.050 0.044 0.000 0.892 149 N CB -0.786 37.723 38.487 0.035 0.000 0.969 149 N HN -0.351 8.052 8.380 0.039 0.000 0.454 150 G N -1.071 107.766 108.800 0.061 0.000 2.254 150 G HA2 -0.419 nan 3.960 nan 0.000 0.225 150 G HA3 -0.419 nan 3.960 nan 0.000 0.225 150 G C -0.279 174.654 174.900 0.054 0.000 1.003 150 G CA -0.095 45.038 45.100 0.055 0.000 0.622 150 G HN -0.223 7.910 8.290 0.061 0.194 0.507 151 K N 3.490 123.926 120.400 0.060 0.000 2.484 151 K HA -0.057 nan 4.320 nan 0.000 0.280 151 K C -0.248 176.400 176.600 0.079 0.000 1.013 151 K CA 0.729 57.057 56.287 0.068 0.000 1.029 151 K CB 0.109 32.645 32.500 0.060 0.000 0.902 151 K HN -0.025 8.545 8.250 0.057 -0.286 0.481 152 T N -2.137 112.472 114.554 0.091 0.000 2.907 152 T HA 0.458 nan 4.350 nan 0.000 0.284 152 T C 0.662 175.430 174.700 0.114 0.000 1.004 152 T CA -1.902 60.269 62.100 0.117 0.000 1.063 152 T CB 0.696 69.637 68.868 0.122 0.000 0.992 152 T HN 0.232 8.525 8.240 0.088 0.000 0.483 153 S N 1.220 117.016 115.700 0.160 0.000 2.496 153 S HA -0.129 nan 4.470 nan 0.000 0.224 153 S C 0.086 174.751 174.600 0.108 0.000 0.996 153 S CA 1.116 59.404 58.200 0.146 0.000 0.927 153 S CB 0.622 63.935 63.200 0.189 0.000 0.774 153 S HN 0.713 9.049 8.310 0.223 0.108 0.524 154 K N -0.144 120.288 120.400 0.053 0.000 2.482 154 K HA 0.347 nan 4.320 nan 0.000 0.257 154 K C -2.430 174.115 176.600 -0.091 0.000 0.969 154 K CA -1.130 55.102 56.287 -0.092 0.000 0.842 154 K CB 3.372 35.654 32.500 -0.363 0.000 1.359 154 K HN -0.823 7.442 8.250 0.092 0.040 0.441 155 K N 2.976 123.327 120.400 -0.082 0.000 2.316 155 K HA 0.131 nan 4.320 nan 0.000 0.289 155 K C -1.093 175.475 176.600 -0.053 0.000 1.070 155 K CA -0.591 55.677 56.287 -0.032 0.000 0.928 155 K CB 0.381 32.870 32.500 -0.018 0.000 1.039 155 K HN 0.254 8.791 8.250 -0.088 -0.339 0.480 156 I N 7.199 127.779 120.570 0.017 0.000 2.306 156 I HA 0.444 nan 4.170 nan 0.000 0.288 156 I C -1.204 175.029 176.117 0.193 0.000 1.036 156 I CA -2.077 59.258 61.300 0.058 0.000 1.221 156 I CB -0.734 37.313 38.000 0.078 0.000 1.385 156 I HN 0.321 8.569 8.210 0.065 0.000 0.472 157 T N 4.321 118.962 114.554 0.144 0.000 2.932 157 T HA 0.806 nan 4.350 nan 0.000 0.289 157 T C -0.741 174.060 174.700 0.168 0.000 1.039 157 T CA -2.744 59.446 62.100 0.151 0.000 1.024 157 T CB 3.043 71.955 68.868 0.073 0.000 1.090 157 T HN 0.771 9.060 8.240 0.082 0.000 0.496 158 I N 1.994 122.622 120.570 0.096 0.000 2.269 158 I HA 0.244 nan 4.170 nan 0.000 0.293 158 I C -0.311 175.819 176.117 0.021 0.000 1.106 158 I CA -0.603 60.707 61.300 0.017 0.000 1.248 158 I CB -0.645 37.196 38.000 -0.265 0.000 1.444 158 I HN 0.773 9.017 8.210 0.058 0.000 0.497 159 A N 8.789 131.652 122.820 0.072 0.000 1.930 159 A HA -0.207 nan 4.320 nan 0.000 0.217 159 A C -1.072 176.549 177.584 0.062 0.000 1.175 159 A CA 2.779 54.855 52.037 0.065 0.000 0.627 159 A CB 0.475 19.523 19.000 0.081 0.000 0.815 159 A HN 0.859 9.075 8.150 0.110 0.000 0.443 160 D N -5.631 114.822 120.400 0.088 0.000 2.623 160 D HA 0.303 nan 4.640 nan 0.000 0.241 160 D C -2.852 173.458 176.300 0.017 0.000 1.241 160 D CA -0.442 53.608 54.000 0.084 0.000 0.788 160 D CB 3.348 44.264 40.800 0.194 0.000 1.413 160 D HN -0.771 7.668 8.370 0.116 0.000 0.429 161 C N -3.055 116.130 119.300 -0.192 0.000 3.307 161 C HA 0.937 nan 4.460 nan 0.000 0.333 161 C C -1.844 172.731 174.990 -0.691 0.000 1.291 161 C CA -2.393 56.309 59.018 -0.527 0.000 1.273 161 C CB 4.298 31.968 27.740 -0.117 0.000 1.580 161 C HN 0.290 8.438 8.230 -0.138 0.000 0.481 162 G N -1.635 106.579 108.800 -0.976 0.000 2.340 162 G HA2 0.090 nan 3.960 nan 0.000 0.299 162 G HA3 0.090 nan 3.960 nan 0.000 0.299 162 G C -3.941 170.869 174.900 -0.150 0.000 1.291 162 G CA 0.456 45.319 45.100 -0.395 0.000 0.841 162 G HN -0.025 7.550 8.290 -1.193 0.000 0.500 163 Q N -0.525 119.323 119.800 0.080 0.000 2.282 163 Q HA 0.610 nan 4.340 nan 0.000 0.260 163 Q C -0.767 175.377 176.000 0.239 0.000 0.964 163 Q CA -1.392 54.498 55.803 0.144 0.000 0.880 163 Q CB 1.522 30.302 28.738 0.071 0.000 1.286 163 Q HN -0.102 8.218 8.270 0.083 0.000 0.445 164 L N 5.358 126.717 121.223 0.227 0.000 2.467 164 L HA 0.289 nan 4.340 nan 0.000 0.213 164 L C 0.152 177.076 176.870 0.091 0.000 1.053 164 L CA 1.165 56.102 54.840 0.162 0.000 0.847 164 L CB 1.811 43.956 42.059 0.144 0.000 1.075 164 L HN 0.995 9.239 8.230 0.208 0.110 0.479 165 E N 0.000 120.251 120.200 0.085 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.434 56.400 0.057 0.000 0.976 165 E CB 0.000 29.728 29.700 0.046 0.000 0.812 165 E HN 0.000 8.422 8.360 0.104 0.000 0.440