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 1kab_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY GPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.659 176.600 0.099 0.000 0.988 6 K CA 0.000 56.313 56.287 0.043 0.000 0.838 6 K CB 0.000 32.517 32.500 0.028 0.000 1.064 7 L N 2.518 123.813 121.223 0.119 0.000 2.399 7 L HA 0.502 4.834 4.340 -0.014 0.000 0.266 7 L C 0.158 177.174 176.870 0.243 0.000 1.114 7 L CA -0.589 54.375 54.840 0.207 0.000 0.804 7 L CB 0.481 42.635 42.059 0.159 0.000 1.146 7 L HN 0.744 nan 8.230 nan 0.000 0.451 8 H N -1.026 118.094 119.070 0.084 0.000 2.851 8 H HA 0.513 5.061 4.556 -0.013 0.000 0.372 8 H C -1.429 173.927 175.328 0.047 0.000 1.158 8 H CA -1.229 54.848 56.048 0.049 0.000 1.159 8 H CB 1.418 31.213 29.762 0.056 0.000 1.757 8 H HN 0.344 nan 8.280 nan 0.000 0.546 9 K N 2.111 122.461 120.400 -0.084 0.000 2.205 9 K HA 0.215 4.527 4.320 -0.014 0.000 0.279 9 K C -0.599 175.936 176.600 -0.108 0.000 1.027 9 K CA -0.460 55.731 56.287 -0.159 0.000 0.932 9 K CB 1.214 33.587 32.500 -0.212 0.000 1.032 9 K HN 0.626 nan 8.250 nan 0.000 0.466 10 E N 3.378 123.521 120.200 -0.096 0.000 2.212 10 E HA 0.284 4.626 4.350 -0.014 0.000 0.268 10 E C -2.438 174.191 176.600 0.048 0.000 0.902 10 E CA -2.300 54.118 56.400 0.031 0.000 0.779 10 E CB 1.749 31.546 29.700 0.162 0.000 1.172 10 E HN 0.355 nan 8.360 nan 0.000 0.409 11 P HA 0.177 nan 4.420 nan 0.000 0.271 11 P C -1.232 176.123 177.300 0.090 0.000 1.218 11 P CA -0.076 63.053 63.100 0.048 0.000 0.780 11 P CB 1.110 32.830 31.700 0.034 0.000 0.901 12 A N 1.824 124.672 122.820 0.047 0.000 2.594 12 A HA 0.733 5.044 4.320 -0.014 0.000 0.291 12 A C -0.886 176.714 177.584 0.026 0.000 1.105 12 A CA -0.464 51.612 52.037 0.065 0.000 0.694 12 A CB 1.164 20.155 19.000 -0.014 0.000 1.291 12 A HN 0.418 nan 8.150 nan 0.000 0.410 13 T N 1.259 115.838 114.554 0.041 0.000 2.807 13 T HA 0.484 4.826 4.350 -0.014 0.000 0.279 13 T C -0.464 174.251 174.700 0.025 0.000 0.993 13 T CA -0.340 61.776 62.100 0.026 0.000 0.970 13 T CB 1.139 70.027 68.868 0.032 0.000 0.950 13 T HN 0.703 nan 8.240 nan 0.000 0.441 14 L N 4.268 125.497 121.223 0.010 0.000 2.462 14 L HA 0.302 4.634 4.340 -0.014 0.000 0.272 14 L C 0.569 177.456 176.870 0.027 0.000 1.166 14 L CA 0.564 55.412 54.840 0.013 0.000 0.880 14 L CB -0.238 41.821 42.059 -0.000 0.000 1.142 14 L HN 0.741 nan 8.230 nan 0.000 0.473 15 I N 3.007 123.602 120.570 0.042 0.000 2.681 15 I HA 0.154 4.316 4.170 -0.014 0.000 0.247 15 I C 0.532 176.669 176.117 0.034 0.000 1.091 15 I CA 0.162 61.488 61.300 0.043 0.000 1.442 15 I CB 0.065 38.101 38.000 0.059 0.000 1.219 15 I HN 0.556 nan 8.210 nan 0.000 0.451 16 K N 0.899 121.321 120.400 0.038 0.000 2.557 16 K HA 0.558 4.870 4.320 -0.014 0.000 0.257 16 K C -1.525 175.094 176.600 0.030 0.000 0.933 16 K CA -0.609 55.696 56.287 0.030 0.000 0.820 16 K CB 2.065 34.584 32.500 0.031 0.000 1.330 16 K HN 0.054 nan 8.250 nan 0.000 0.432 17 A N 4.556 127.389 122.820 0.020 0.000 2.401 17 A HA 0.332 4.644 4.320 -0.014 0.000 0.259 17 A C 0.731 178.330 177.584 0.025 0.000 1.103 17 A CA -0.389 51.661 52.037 0.022 0.000 0.789 17 A CB 0.093 19.101 19.000 0.013 0.000 1.035 17 A HN 0.657 nan 8.150 nan 0.000 0.491 18 I N 0.301 120.888 120.570 0.029 0.000 2.947 18 I HA 0.180 4.342 4.170 -0.014 0.000 0.263 18 I C 0.554 176.683 176.117 0.020 0.000 1.130 18 I CA 1.117 62.431 61.300 0.024 0.000 1.448 18 I CB -0.679 37.336 38.000 0.026 0.000 1.222 18 I HN 0.661 nan 8.210 nan 0.000 0.453 19 D N -1.251 119.162 120.400 0.023 0.000 2.759 19 D HA 0.401 5.032 4.640 -0.014 0.000 0.321 19 D C 0.926 177.242 176.300 0.027 0.000 1.267 19 D CA 0.161 54.174 54.000 0.020 0.000 0.933 19 D CB 1.171 41.978 40.800 0.011 0.000 1.431 19 D HN -0.010 nan 8.370 nan 0.000 0.504 20 G N -0.345 108.471 108.800 0.027 0.000 2.462 20 G HA2 -0.173 3.779 3.960 -0.014 0.000 0.220 20 G HA3 -0.173 3.779 3.960 -0.014 0.000 0.220 20 G C 0.717 175.637 174.900 0.034 0.000 1.121 20 G CA 1.494 46.618 45.100 0.040 0.000 0.758 20 G HN 0.560 nan 8.290 nan 0.000 0.559 21 D N -1.404 119.007 120.400 0.018 0.000 2.433 21 D HA 0.133 4.765 4.640 -0.014 0.000 0.211 21 D C 0.258 176.573 176.300 0.026 0.000 1.114 21 D CA -0.005 54.005 54.000 0.016 0.000 0.837 21 D CB 0.130 40.931 40.800 0.000 0.000 0.984 21 D HN 0.017 nan 8.370 nan 0.000 0.505 22 T N 0.343 114.916 114.554 0.031 0.000 2.991 22 T HA 0.549 4.891 4.350 -0.014 0.000 0.303 22 T C -0.721 174.012 174.700 0.055 0.000 1.015 22 T CA -0.721 61.406 62.100 0.045 0.000 1.007 22 T CB 2.218 71.102 68.868 0.026 0.000 1.034 22 T HN 0.116 nan 8.240 nan 0.000 0.446 23 V N 0.526 120.492 119.914 0.086 0.000 2.925 23 V HA 0.767 4.879 4.120 -0.014 0.000 0.311 23 V C -0.774 175.402 176.094 0.136 0.000 1.104 23 V CA -1.226 61.123 62.300 0.081 0.000 0.954 23 V CB 2.147 33.997 31.823 0.045 0.000 1.022 23 V HN 0.783 nan 8.190 nan 0.000 0.427 24 K N 3.163 123.631 120.400 0.113 0.000 2.213 24 K HA 0.803 5.115 4.320 -0.014 0.000 0.270 24 K C -1.349 175.339 176.600 0.146 0.000 1.002 24 K CA -0.624 55.751 56.287 0.147 0.000 0.868 24 K CB 1.279 33.837 32.500 0.097 0.000 1.093 24 K HN 0.833 nan 8.250 nan 0.000 0.454 25 L N 3.449 124.808 121.223 0.227 0.000 2.354 25 L HA 0.515 4.847 4.340 -0.014 0.000 0.264 25 L C -0.604 176.402 176.870 0.226 0.000 1.008 25 L CA -1.377 53.568 54.840 0.175 0.000 0.819 25 L CB 1.864 43.966 42.059 0.071 0.000 1.339 25 L HN 0.593 nan 8.230 nan 0.000 0.420 26 M N 2.605 122.303 119.600 0.164 0.000 2.077 26 M HA 0.290 4.762 4.480 -0.014 0.000 0.348 26 M C -1.430 175.003 176.300 0.222 0.000 1.252 26 M CA -0.094 55.305 55.300 0.165 0.000 1.096 26 M CB 0.130 32.787 32.600 0.094 0.000 1.568 26 M HN 0.349 nan 8.290 nan 0.000 0.456 27 Y N 5.472 125.864 120.300 0.152 0.000 2.326 27 Y HA 0.400 4.942 4.550 -0.013 0.000 0.331 27 Y C -0.149 175.839 175.900 0.147 0.000 0.962 27 Y CA -0.788 57.414 58.100 0.170 0.000 1.167 27 Y CB 0.846 39.509 38.460 0.338 0.000 1.148 27 Y HN 0.714 nan 8.280 nan 0.000 0.463 28 K N 4.708 124.823 120.400 -0.476 0.000 3.096 28 K HA -0.199 4.113 4.320 -0.014 0.000 0.266 28 K C 0.851 177.370 176.600 -0.135 0.000 1.043 28 K CA 1.082 57.155 56.287 -0.357 0.000 0.758 28 K CB -1.707 30.491 32.500 -0.503 0.000 1.260 28 K HN 1.497 nan 8.250 nan 0.000 0.481 29 G N -0.546 108.219 108.800 -0.059 0.000 2.168 29 G HA2 -0.360 3.592 3.960 -0.014 0.000 0.263 29 G HA3 -0.360 3.592 3.960 -0.014 0.000 0.263 29 G C -0.060 174.852 174.900 0.019 0.000 0.977 29 G CA 0.940 46.034 45.100 -0.010 0.000 0.659 29 G HN 0.431 nan 8.290 nan 0.000 0.533 30 Q N 0.323 120.150 119.800 0.044 0.000 2.333 30 Q HA 0.622 4.954 4.340 -0.014 0.000 0.267 30 Q C -2.699 173.381 176.000 0.134 0.000 1.012 30 Q CA -2.297 53.554 55.803 0.081 0.000 0.824 30 Q CB 2.192 30.983 28.738 0.090 0.000 1.290 30 Q HN 0.153 nan 8.270 nan 0.000 0.449 31 P HA 0.265 nan 4.420 nan 0.000 0.276 31 P C -1.116 176.262 177.300 0.131 0.000 1.243 31 P CA 0.074 63.247 63.100 0.123 0.000 0.768 31 P CB 0.459 32.209 31.700 0.084 0.000 0.856 32 M N -0.001 119.706 119.600 0.178 0.000 2.569 32 M HA 0.548 5.020 4.480 -0.014 0.000 0.279 32 M C -1.112 175.255 176.300 0.112 0.000 1.253 32 M CA -0.666 54.696 55.300 0.103 0.000 0.867 32 M CB 1.763 34.379 32.600 0.028 0.000 1.727 32 M HN -0.136 nan 8.290 nan 0.000 0.467 33 T N 2.049 116.602 114.554 -0.000 0.000 2.780 33 T HA 0.579 4.921 4.350 -0.014 0.000 0.294 33 T C -1.199 173.428 174.700 -0.122 0.000 0.949 33 T CA 0.100 62.212 62.100 0.020 0.000 1.074 33 T CB -0.071 68.801 68.868 0.006 0.000 0.910 33 T HN 0.369 nan 8.240 nan 0.000 0.501 34 F N 2.273 122.228 119.950 0.007 0.000 2.469 34 F HA 0.576 5.094 4.527 -0.014 0.000 0.332 34 F C 0.504 176.292 175.800 -0.021 0.000 1.103 34 F CA -1.209 56.780 58.000 -0.018 0.000 0.979 34 F CB 1.547 40.507 39.000 -0.066 0.000 1.137 34 F HN 0.295 nan 8.300 nan 0.000 0.463 35 R N 3.769 124.336 120.500 0.111 0.000 2.294 35 R HA 0.499 4.831 4.340 -0.014 0.000 0.319 35 R C -1.408 174.927 176.300 0.057 0.000 0.984 35 R CA -0.373 55.765 56.100 0.065 0.000 0.861 35 R CB 0.464 30.785 30.300 0.035 0.000 1.104 35 R HN 0.728 nan 8.270 nan 0.000 0.451 36 L N 6.040 127.283 121.223 0.033 0.000 2.477 36 L HA 0.129 4.461 4.340 -0.014 0.000 0.272 36 L C 0.301 177.151 176.870 -0.034 0.000 1.157 36 L CA -0.114 54.724 54.840 -0.004 0.000 0.889 36 L CB 0.190 42.254 42.059 0.007 0.000 1.158 36 L HN 0.556 nan 8.230 nan 0.000 0.473 37 L N 5.513 126.658 121.223 -0.131 0.000 2.485 37 L HA -0.042 4.290 4.340 -0.014 0.000 0.275 37 L C 1.127 177.983 176.870 -0.023 0.000 1.207 37 L CA 0.117 54.854 54.840 -0.171 0.000 0.855 37 L CB 0.328 42.063 42.059 -0.541 0.000 1.114 37 L HN 0.676 nan 8.230 nan 0.000 0.485 38 L N 1.384 122.620 121.223 0.022 0.000 4.884 38 L HA -0.201 4.131 4.340 -0.014 0.000 0.430 38 L C -0.139 176.778 176.870 0.078 0.000 1.087 38 L CA 0.301 55.190 54.840 0.081 0.000 1.033 38 L CB -2.142 40.014 42.059 0.162 0.000 2.030 38 L HN 0.546 nan 8.230 nan 0.000 0.762 39 V N -4.142 115.805 119.914 0.054 0.000 2.680 39 V HA 0.802 4.914 4.120 -0.014 0.000 0.309 39 V C -0.335 175.772 176.094 0.022 0.000 1.052 39 V CA -0.722 61.602 62.300 0.040 0.000 0.908 39 V CB 2.668 34.507 31.823 0.027 0.000 1.001 39 V HN 0.059 nan 8.190 nan 0.000 0.431 40 D N 3.106 123.511 120.400 0.008 0.000 2.381 40 D HA 0.523 5.154 4.640 -0.014 0.000 0.235 40 D C 0.232 176.501 176.300 -0.052 0.000 1.068 40 D CA 0.097 54.087 54.000 -0.017 0.000 0.832 40 D CB 2.013 42.805 40.800 -0.013 0.000 1.101 40 D HN 1.003 nan 8.370 nan 0.000 0.515 41 T N -0.657 113.862 114.554 -0.059 0.000 2.943 41 T HA 0.638 4.980 4.350 -0.014 0.000 0.284 41 T C -2.579 172.065 174.700 -0.094 0.000 1.015 41 T CA -2.180 59.876 62.100 -0.074 0.000 1.042 41 T CB 1.594 70.434 68.868 -0.046 0.000 1.055 41 T HN -0.090 nan 8.240 nan 0.000 0.500 42 P HA 0.255 nan 4.420 nan 0.000 0.266 42 P C -0.396 176.865 177.300 -0.066 0.000 1.195 42 P CA -0.127 62.926 63.100 -0.078 0.000 0.768 42 P CB 0.376 32.067 31.700 -0.015 0.000 0.838 43 E N -0.071 120.077 120.200 -0.088 0.000 2.235 43 E HA 0.291 4.633 4.350 -0.014 0.000 0.265 43 E C 0.595 177.197 176.600 0.003 0.000 0.940 43 E CA -0.452 55.920 56.400 -0.047 0.000 0.819 43 E CB 1.272 30.925 29.700 -0.077 0.000 1.206 43 E HN 0.448 nan 8.360 nan 0.000 0.409 44 T N -1.688 112.876 114.554 0.016 0.000 2.990 44 T HA 0.153 4.495 4.350 -0.014 0.000 0.250 44 T C 0.714 175.435 174.700 0.034 0.000 1.041 44 T CA -0.027 62.087 62.100 0.023 0.000 1.010 44 T CB 0.175 69.051 68.868 0.015 0.000 1.003 44 T HN 0.190 nan 8.240 nan 0.000 0.499 45 K N 1.727 122.151 120.400 0.040 0.000 3.135 45 K HA 0.206 4.518 4.320 -0.014 0.000 0.210 45 K C -0.597 176.048 176.600 0.076 0.000 1.176 45 K CA -0.365 55.944 56.287 0.037 0.000 1.064 45 K CB 0.221 32.729 32.500 0.013 0.000 1.009 45 K HN 0.538 nan 8.250 nan 0.000 0.472 46 H N 2.223 121.276 119.070 -0.028 0.000 2.552 46 H HA 0.213 4.760 4.556 -0.015 0.000 0.311 46 H C -2.348 172.963 175.328 -0.028 0.000 1.071 46 H CA -2.084 53.945 56.048 -0.031 0.000 1.307 46 H CB 1.186 30.933 29.762 -0.025 0.000 1.416 46 H HN 0.068 nan 8.280 nan 0.000 0.464 47 P HA -0.076 nan 4.420 nan 0.000 0.265 47 P C 0.073 177.134 177.300 -0.399 0.000 1.187 47 P CA 0.319 63.266 63.100 -0.255 0.000 0.766 47 P CB 1.275 32.876 31.700 -0.165 0.000 0.820 48 K N 0.313 120.585 120.400 -0.214 0.000 10.392 48 K HA -0.263 4.049 4.320 -0.014 0.000 0.519 48 K C 0.786 177.303 176.600 -0.137 0.000 0.376 48 K CA 2.093 58.285 56.287 -0.158 0.000 1.951 48 K CB -1.412 30.995 32.500 -0.154 0.000 0.744 48 K HN 0.457 nan 8.250 nan 0.000 1.160 49 K N 1.762 122.042 120.400 -0.199 0.000 2.187 49 K HA 0.143 4.455 4.320 -0.014 0.000 0.242 49 K C 1.184 177.818 176.600 0.057 0.000 1.179 49 K CA 0.405 56.678 56.287 -0.023 0.000 1.097 49 K CB 0.213 32.770 32.500 0.095 0.000 1.634 49 K HN 0.429 nan 8.250 nan 0.000 0.335 50 G N 1.441 110.247 108.800 0.009 0.000 2.739 50 G HA2 -0.203 3.748 3.960 -0.014 0.000 0.216 50 G HA3 -0.203 3.748 3.960 -0.014 0.000 0.216 50 G C 0.181 175.122 174.900 0.069 0.000 1.298 50 G CA 0.393 45.513 45.100 0.033 0.000 0.804 50 G HN 0.373 nan 8.290 nan 0.000 0.623 51 V N 1.736 121.672 119.914 0.037 0.000 2.333 51 V HA 0.324 4.436 4.120 -0.014 0.000 0.274 51 V C -0.244 175.858 176.094 0.014 0.000 1.028 51 V CA -0.448 61.865 62.300 0.022 0.000 0.851 51 V CB 1.100 32.925 31.823 0.003 0.000 1.000 51 V HN 0.443 nan 8.190 nan 0.000 0.456 52 E N 2.907 123.115 120.200 0.012 0.000 2.280 52 E HA 0.357 4.698 4.350 -0.014 0.000 0.261 52 E C -0.207 176.372 176.600 -0.035 0.000 1.088 52 E CA -0.945 55.453 56.400 -0.004 0.000 0.915 52 E CB 1.475 31.168 29.700 -0.012 0.000 1.141 52 E HN 0.447 nan 8.360 nan 0.000 0.433 53 K N 1.290 121.658 120.400 -0.053 0.000 2.436 53 K HA -0.075 4.237 4.320 -0.014 0.000 0.282 53 K C -0.884 175.686 176.600 -0.050 0.000 1.044 53 K CA 0.470 56.675 56.287 -0.138 0.000 1.028 53 K CB -0.006 32.424 32.500 -0.117 0.000 0.919 53 K HN 0.548 nan 8.250 nan 0.000 0.474 54 Y N 0.392 120.653 120.300 -0.065 0.000 4.936 54 Y HA -0.273 4.274 4.550 -0.005 0.000 0.260 54 Y C 1.337 177.198 175.900 -0.064 0.000 0.928 54 Y CA 0.926 58.982 58.100 -0.074 0.000 1.869 54 Y CB -1.967 36.424 38.460 -0.115 0.000 1.344 54 Y HN 0.897 nan 8.280 nan 0.000 0.521 55 G N -0.149 108.676 108.800 0.042 0.000 2.433 55 G HA2 -0.172 3.780 3.960 -0.014 0.000 0.216 55 G HA3 -0.172 3.780 3.960 -0.014 0.000 0.216 55 G C -0.467 174.449 174.900 0.027 0.000 1.186 55 G CA 1.545 46.657 45.100 0.021 0.000 0.779 55 G HN 0.379 nan 8.290 nan 0.000 0.543 56 P HA -0.096 nan 4.420 nan 0.000 0.216 56 P C 1.531 178.861 177.300 0.050 0.000 1.157 56 P CA 1.568 64.680 63.100 0.020 0.000 0.880 56 P CB 0.038 31.736 31.700 -0.003 0.000 0.791 57 E N -0.789 119.454 120.200 0.072 0.000 2.072 57 E HA -0.087 4.255 4.350 -0.014 0.000 0.191 57 E C 2.123 178.798 176.600 0.125 0.000 0.985 57 E CA 1.437 57.905 56.400 0.113 0.000 0.801 57 E CB -1.100 28.703 29.700 0.172 0.000 0.750 57 E HN 0.131 nan 8.360 nan 0.000 0.452 58 A N 0.224 123.099 122.820 0.092 0.000 1.929 58 A HA -0.124 4.188 4.320 -0.014 0.000 0.216 58 A C 2.310 179.960 177.584 0.110 0.000 1.176 58 A CA 1.521 53.602 52.037 0.074 0.000 0.628 58 A CB -0.528 18.480 19.000 0.013 0.000 0.816 58 A HN 0.168 nan 8.150 nan 0.000 0.444 59 S N -0.137 115.610 115.700 0.077 0.000 2.368 59 S HA -0.077 4.384 4.470 -0.014 0.000 0.225 59 S C 2.312 176.959 174.600 0.079 0.000 1.030 59 S CA 1.263 59.503 58.200 0.066 0.000 0.999 59 S CB -0.421 62.804 63.200 0.042 0.000 0.844 59 S HN 0.787 nan 8.310 nan 0.000 0.459 60 A N 0.541 123.414 122.820 0.089 0.000 1.902 60 A HA -0.054 4.258 4.320 -0.014 0.000 0.217 60 A C 1.896 179.536 177.584 0.093 0.000 1.181 60 A CA 1.308 53.391 52.037 0.077 0.000 0.623 60 A CB -0.804 18.242 19.000 0.077 0.000 0.818 60 A HN 0.508 nan 8.150 nan 0.000 0.443 61 F N 1.217 121.170 119.950 0.004 0.000 2.075 61 F HA -0.157 4.363 4.527 -0.011 0.000 0.297 61 F C 2.562 178.358 175.800 -0.007 0.000 1.113 61 F CA 2.364 60.363 58.000 -0.001 0.000 1.218 61 F CB -0.598 38.401 39.000 -0.002 0.000 0.984 61 F HN 0.205 nan 8.300 nan 0.000 0.472 62 T N 0.476 115.140 114.554 0.185 0.000 2.720 62 T HA -0.262 4.080 4.350 -0.014 0.000 0.268 62 T C 1.988 176.673 174.700 -0.026 0.000 1.037 62 T CA 1.791 63.933 62.100 0.069 0.000 1.144 62 T CB -0.364 68.558 68.868 0.090 0.000 0.864 62 T HN 0.237 nan 8.240 nan 0.000 0.444 63 K N 1.223 121.618 120.400 -0.010 0.000 2.032 63 K HA -0.170 4.142 4.320 -0.014 0.000 0.209 63 K C 2.438 178.999 176.600 -0.064 0.000 1.048 63 K CA 1.365 57.637 56.287 -0.026 0.000 0.927 63 K CB -0.116 32.381 32.500 -0.006 0.000 0.712 63 K HN 0.155 nan 8.250 nan 0.000 0.441 64 K N 0.987 121.326 120.400 -0.101 0.000 2.097 64 K HA -0.180 4.132 4.320 -0.014 0.000 0.205 64 K C 2.047 178.539 176.600 -0.180 0.000 1.050 64 K CA 1.659 57.866 56.287 -0.134 0.000 0.938 64 K CB -0.211 32.197 32.500 -0.153 0.000 0.718 64 K HN 0.282 nan 8.250 nan 0.000 0.442 65 M N 1.381 120.823 119.600 -0.264 0.000 2.132 65 M HA -0.147 4.324 4.480 -0.014 0.000 0.263 65 M C 2.042 178.264 176.300 -0.131 0.000 1.065 65 M CA 1.682 56.835 55.300 -0.245 0.000 1.122 65 M CB 0.104 32.509 32.600 -0.326 0.000 1.365 65 M HN 0.097 nan 8.290 nan 0.000 0.411 66 V N -3.142 116.715 119.914 -0.095 0.000 2.788 66 V HA -0.044 4.068 4.120 -0.014 0.000 0.251 66 V C 1.602 177.667 176.094 -0.049 0.000 1.068 66 V CA 1.368 63.632 62.300 -0.060 0.000 1.090 66 V CB -1.029 30.767 31.823 -0.045 0.000 0.710 66 V HN 0.457 nan 8.190 nan 0.000 0.467 67 E N 1.275 121.444 120.200 -0.051 0.000 2.106 67 E HA -0.107 4.234 4.350 -0.014 0.000 0.192 67 E C 1.597 178.174 176.600 -0.038 0.000 0.984 67 E CA 1.293 57.670 56.400 -0.037 0.000 0.806 67 E CB -0.150 29.529 29.700 -0.034 0.000 0.750 67 E HN 0.631 nan 8.360 nan 0.000 0.458 68 N N 0.454 119.123 118.700 -0.052 0.000 2.398 68 N HA 0.054 4.786 4.740 -0.014 0.000 0.188 68 N C -0.160 175.326 175.510 -0.040 0.000 1.122 68 N CA 0.074 53.097 53.050 -0.046 0.000 0.866 68 N CB 0.477 38.929 38.487 -0.058 0.000 0.970 68 N HN -0.006 nan 8.380 nan 0.000 0.462 69 A N 1.182 123.978 122.820 -0.040 0.000 2.388 69 A HA 0.089 4.401 4.320 -0.014 0.000 0.257 69 A C 1.425 178.997 177.584 -0.020 0.000 1.095 69 A CA -0.315 51.704 52.037 -0.030 0.000 0.791 69 A CB 0.792 19.775 19.000 -0.029 0.000 1.029 69 A HN 0.128 nan 8.150 nan 0.000 0.489 70 K N 0.984 121.375 120.400 -0.015 0.000 2.167 70 K HA 0.006 4.318 4.320 -0.014 0.000 0.203 70 K C -0.166 176.429 176.600 -0.008 0.000 1.052 70 K CA 1.134 57.415 56.287 -0.011 0.000 0.956 70 K CB -0.045 32.449 32.500 -0.010 0.000 0.735 70 K HN 0.641 nan 8.250 nan 0.000 0.451 71 K N 1.003 121.398 120.400 -0.007 0.000 2.507 71 K HA 0.390 4.702 4.320 -0.014 0.000 0.251 71 K C -1.184 175.414 176.600 -0.004 0.000 0.943 71 K CA -0.439 55.845 56.287 -0.005 0.000 0.794 71 K CB 2.434 34.931 32.500 -0.006 0.000 1.188 71 K HN -0.019 nan 8.250 nan 0.000 0.428 72 I N 2.379 122.944 120.570 -0.009 0.000 2.392 72 I HA 0.275 4.437 4.170 -0.014 0.000 0.295 72 I C -0.272 175.834 176.117 -0.019 0.000 0.985 72 I CA -0.479 60.812 61.300 -0.015 0.000 1.221 72 I CB 1.648 39.625 38.000 -0.038 0.000 1.366 72 I HN 0.515 nan 8.210 nan 0.000 0.467 73 E N 4.630 124.828 120.200 -0.004 0.000 2.317 73 E HA 0.557 4.899 4.350 -0.014 0.000 0.270 73 E C -1.361 175.210 176.600 -0.048 0.000 0.885 73 E CA -0.856 55.529 56.400 -0.024 0.000 0.760 73 E CB 3.076 32.756 29.700 -0.033 0.000 1.227 73 E HN 0.386 nan 8.360 nan 0.000 0.434 74 V N -0.858 118.952 119.914 -0.173 0.000 2.628 74 V HA 0.579 4.691 4.120 -0.014 0.000 0.306 74 V C -0.453 175.468 176.094 -0.288 0.000 1.045 74 V CA -0.704 61.386 62.300 -0.350 0.000 0.905 74 V CB 1.693 33.030 31.823 -0.810 0.000 0.997 74 V HN 0.782 nan 8.190 nan 0.000 0.436 75 E N 3.326 123.425 120.200 -0.169 0.000 2.186 75 E HA 0.481 4.823 4.350 -0.014 0.000 0.255 75 E C -1.367 175.193 176.600 -0.068 0.000 0.881 75 E CA -0.675 55.705 56.400 -0.032 0.000 0.752 75 E CB 1.025 30.919 29.700 0.325 0.000 1.176 75 E HN 0.669 nan 8.360 nan 0.000 0.421 76 F N 2.071 122.054 119.950 0.056 0.000 2.444 76 F HA 0.114 4.633 4.527 -0.013 0.000 0.331 76 F C 1.394 177.266 175.800 0.121 0.000 1.167 76 F CA 0.071 58.104 58.000 0.056 0.000 1.262 76 F CB 0.399 39.422 39.000 0.038 0.000 1.196 76 F HN 0.471 nan 8.300 nan 0.000 0.583 77 D N 0.687 121.252 120.400 0.275 0.000 2.453 77 D HA 0.117 4.749 4.640 -0.014 0.000 0.282 77 D C 0.810 177.204 176.300 0.157 0.000 1.222 77 D CA -0.172 53.960 54.000 0.220 0.000 1.079 77 D CB 0.799 41.681 40.800 0.137 0.000 1.128 77 D HN 0.515 nan 8.370 nan 0.000 0.568 78 K N -0.485 119.968 120.400 0.089 0.000 2.374 78 K HA 0.245 4.557 4.320 -0.014 0.000 0.196 78 K C 0.918 177.532 176.600 0.023 0.000 1.023 78 K CA -0.430 55.892 56.287 0.059 0.000 1.103 78 K CB 0.702 33.224 32.500 0.037 0.000 0.848 78 K HN 0.232 nan 8.250 nan 0.000 0.528 79 G N 1.768 110.572 108.800 0.007 0.000 3.019 79 G HA2 0.081 4.033 3.960 -0.014 0.000 0.152 79 G HA3 0.081 4.033 3.960 -0.014 0.000 0.152 79 G C -0.600 174.285 174.900 -0.026 0.000 1.320 79 G CA -0.538 44.548 45.100 -0.024 0.000 1.013 79 G HN 0.220 nan 8.290 nan 0.000 0.593 80 Q N 0.182 119.959 119.800 -0.038 0.000 2.364 80 Q HA 0.206 4.538 4.340 -0.014 0.000 0.267 80 Q C 0.204 176.184 176.000 -0.034 0.000 0.999 80 Q CA 0.150 55.928 55.803 -0.042 0.000 0.886 80 Q CB 1.517 30.236 28.738 -0.032 0.000 1.243 80 Q HN 0.590 nan 8.270 nan 0.000 0.415 81 R N 0.425 120.873 120.500 -0.088 0.000 2.290 81 R HA 0.097 4.429 4.340 -0.014 0.000 0.197 81 R C 0.227 176.502 176.300 -0.041 0.000 0.913 81 R CA 0.827 56.858 56.100 -0.114 0.000 1.040 81 R CB 0.610 30.597 30.300 -0.522 0.000 0.992 81 R HN 0.875 nan 8.270 nan 0.000 0.500 82 T N -1.028 113.495 114.554 -0.052 0.000 2.900 82 T HA 0.285 4.626 4.350 -0.014 0.000 0.295 82 T C -0.635 174.055 174.700 -0.016 0.000 1.044 82 T CA -1.210 60.865 62.100 -0.043 0.000 0.995 82 T CB 2.331 71.160 68.868 -0.065 0.000 1.072 82 T HN -0.012 nan 8.240 nan 0.000 0.473 83 D N 1.037 121.441 120.400 0.007 0.000 2.478 83 D HA 0.204 4.836 4.640 -0.014 0.000 0.274 83 D C 1.352 177.651 176.300 -0.002 0.000 1.234 83 D CA -0.940 53.081 54.000 0.036 0.000 1.069 83 D CB 0.677 41.537 40.800 0.100 0.000 1.113 83 D HN 0.747 nan 8.370 nan 0.000 0.571 84 K N -1.064 119.305 120.400 -0.052 0.000 2.442 84 K HA -0.143 4.169 4.320 -0.014 0.000 0.198 84 K C 0.756 177.151 176.600 -0.342 0.000 1.042 84 K CA 0.887 57.048 56.287 -0.209 0.000 0.958 84 K CB -0.497 31.823 32.500 -0.301 0.000 0.766 84 K HN 0.387 nan 8.250 nan 0.000 0.474 85 Y N 0.939 121.236 120.300 -0.005 0.000 2.470 85 Y HA 0.230 4.773 4.550 -0.012 0.000 0.284 85 Y C 1.440 177.327 175.900 -0.022 0.000 1.188 85 Y CA 0.270 58.365 58.100 -0.009 0.000 1.269 85 Y CB 0.498 38.956 38.460 -0.004 0.000 1.094 85 Y HN 0.375 nan 8.280 nan 0.000 0.518 86 G N 0.705 109.534 108.800 0.050 0.000 2.162 86 G HA2 -0.319 3.633 3.960 -0.014 0.000 0.260 86 G HA3 -0.319 3.633 3.960 -0.014 0.000 0.260 86 G C 0.370 175.255 174.900 -0.025 0.000 0.976 86 G CA -0.272 44.832 45.100 0.007 0.000 0.655 86 G HN 0.351 nan 8.290 nan 0.000 0.533 87 R N 0.527 121.025 120.500 -0.005 0.000 2.438 87 R HA 0.471 4.803 4.340 -0.014 0.000 0.287 87 R C 1.152 177.339 176.300 -0.188 0.000 1.077 87 R CA 0.133 56.176 56.100 -0.094 0.000 1.034 87 R CB 0.740 31.029 30.300 -0.019 0.000 0.993 87 R HN 0.284 nan 8.270 nan 0.000 0.459 88 G N 2.907 111.416 108.800 -0.485 0.000 2.398 88 G HA2 0.189 4.141 3.960 -0.014 0.000 0.246 88 G HA3 0.189 4.141 3.960 -0.014 0.000 0.246 88 G C -0.246 174.591 174.900 -0.104 0.000 1.289 88 G CA -0.505 44.285 45.100 -0.517 0.000 0.869 88 G HN 0.389 nan 8.290 nan 0.000 0.543 89 L N 2.103 123.396 121.223 0.118 0.000 2.276 89 L HA 0.645 4.977 4.340 -0.014 0.000 0.286 89 L C 0.433 177.358 176.870 0.093 0.000 1.024 89 L CA -0.351 54.543 54.840 0.089 0.000 0.826 89 L CB 1.125 43.211 42.059 0.045 0.000 1.211 89 L HN 0.697 nan 8.230 nan 0.000 0.422 90 A N 2.698 125.492 122.820 -0.044 0.000 2.609 90 A HA 0.730 5.042 4.320 -0.014 0.000 0.291 90 A C -1.833 175.549 177.584 -0.336 0.000 1.096 90 A CA -0.530 51.357 52.037 -0.250 0.000 0.684 90 A CB 1.042 19.820 19.000 -0.371 0.000 1.282 90 A HN 0.414 nan 8.150 nan 0.000 0.412 91 Y N 0.911 121.176 120.300 -0.059 0.000 2.316 91 Y HA 0.511 5.052 4.550 -0.014 0.000 0.331 91 Y C 0.358 176.136 175.900 -0.204 0.000 1.083 91 Y CA -0.513 57.528 58.100 -0.098 0.000 1.206 91 Y CB 0.855 39.329 38.460 0.023 0.000 1.195 91 Y HN 0.322 nan 8.280 nan 0.000 0.497 92 I N 4.489 124.964 120.570 -0.158 0.000 2.377 92 I HA 0.224 4.386 4.170 -0.014 0.000 0.293 92 I C -0.867 175.087 176.117 -0.272 0.000 0.987 92 I CA -1.502 59.693 61.300 -0.175 0.000 1.185 92 I CB 0.799 38.701 38.000 -0.164 0.000 1.341 92 I HN 0.521 nan 8.210 nan 0.000 0.455 93 Y N 3.786 124.044 120.300 -0.071 0.000 2.352 93 Y HA 0.624 5.167 4.550 -0.012 0.000 0.339 93 Y C 0.457 176.323 175.900 -0.058 0.000 0.992 93 Y CA -0.872 57.198 58.100 -0.051 0.000 1.100 93 Y CB 1.926 40.354 38.460 -0.052 0.000 1.192 93 Y HN 0.626 nan 8.280 nan 0.000 0.458 94 A N 2.631 125.494 122.820 0.072 0.000 2.267 94 A HA 0.501 4.813 4.320 -0.014 0.000 0.315 94 A C -0.383 177.224 177.584 0.038 0.000 1.297 94 A CA -0.706 51.346 52.037 0.025 0.000 0.865 94 A CB -0.022 18.964 19.000 -0.023 0.000 1.165 94 A HN 0.897 nan 8.150 nan 0.000 0.513 95 D N 2.086 122.504 120.400 0.030 0.000 2.686 95 D HA -0.215 4.417 4.640 -0.014 0.000 0.235 95 D C 1.222 177.545 176.300 0.039 0.000 1.160 95 D CA 2.545 56.558 54.000 0.021 0.000 0.645 95 D CB -1.257 39.546 40.800 0.005 0.000 1.039 95 D HN 1.843 nan 8.370 nan 0.000 0.423 96 G N -0.821 108.021 108.800 0.069 0.000 2.205 96 G HA2 -0.377 3.575 3.960 -0.014 0.000 0.261 96 G HA3 -0.377 3.575 3.960 -0.014 0.000 0.261 96 G C 0.294 175.311 174.900 0.194 0.000 0.980 96 G CA 0.729 45.877 45.100 0.081 0.000 0.632 96 G HN 0.498 nan 8.290 nan 0.000 0.533 97 K N 0.352 120.851 120.400 0.165 0.000 2.185 97 K HA 0.597 4.909 4.320 -0.014 0.000 0.269 97 K C 0.374 177.010 176.600 0.060 0.000 0.987 97 K CA -0.704 55.657 56.287 0.123 0.000 0.865 97 K CB 1.573 34.107 32.500 0.057 0.000 1.090 97 K HN 0.205 nan 8.250 nan 0.000 0.450 98 M N 4.330 123.884 119.600 -0.077 0.000 2.227 98 M HA -0.018 4.454 4.480 -0.014 0.000 0.349 98 M C 0.698 176.882 176.300 -0.192 0.000 1.443 98 M CA -0.040 54.988 55.300 -0.453 0.000 1.110 98 M CB 0.830 33.126 32.600 -0.507 0.000 1.773 98 M HN 0.536 nan 8.290 nan 0.000 0.463 99 V N 4.886 124.699 119.914 -0.168 0.000 2.343 99 V HA -0.301 3.811 4.120 -0.014 0.000 0.247 99 V C 1.621 177.718 176.094 0.006 0.000 1.051 99 V CA 2.189 64.472 62.300 -0.027 0.000 1.036 99 V CB -1.029 30.775 31.823 -0.031 0.000 0.654 99 V HN 0.834 nan 8.190 nan 0.000 0.451 100 N N 0.274 118.951 118.700 -0.038 0.000 2.069 100 N HA -0.193 4.539 4.740 -0.014 0.000 0.191 100 N C 1.915 177.428 175.510 0.004 0.000 1.031 100 N CA 1.469 54.529 53.050 0.016 0.000 0.852 100 N CB -0.364 38.175 38.487 0.087 0.000 1.018 100 N HN 0.479 nan 8.380 nan 0.000 0.423 101 E N 0.909 121.092 120.200 -0.029 0.000 2.072 101 E HA -0.038 4.304 4.350 -0.014 0.000 0.191 101 E C 1.801 178.381 176.600 -0.033 0.000 0.985 101 E CA 0.934 57.302 56.400 -0.054 0.000 0.801 101 E CB -0.177 29.481 29.700 -0.069 0.000 0.750 101 E HN 0.308 nan 8.360 nan 0.000 0.452 102 A N 1.357 124.194 122.820 0.028 0.000 1.908 102 A HA -0.167 4.145 4.320 -0.014 0.000 0.218 102 A C 2.460 180.030 177.584 -0.023 0.000 1.181 102 A CA 1.369 53.471 52.037 0.108 0.000 0.627 102 A CB -0.729 18.456 19.000 0.308 0.000 0.818 102 A HN 0.305 nan 8.150 nan 0.000 0.445 103 L N -0.820 120.384 121.223 -0.032 0.000 2.027 103 L HA -0.152 4.180 4.340 -0.014 0.000 0.206 103 L C 2.555 179.301 176.870 -0.207 0.000 1.074 103 L CA 1.085 55.787 54.840 -0.230 0.000 0.745 103 L CB -0.498 41.513 42.059 -0.081 0.000 0.898 103 L HN 0.251 nan 8.230 nan 0.000 0.433 104 V N -0.229 119.626 119.914 -0.098 0.000 2.343 104 V HA -0.278 3.834 4.120 -0.014 0.000 0.247 104 V C 2.641 178.704 176.094 -0.051 0.000 1.051 104 V CA 1.785 64.055 62.300 -0.050 0.000 1.036 104 V CB -0.580 31.229 31.823 -0.023 0.000 0.654 104 V HN 0.400 nan 8.190 nan 0.000 0.451 105 R N 0.387 120.839 120.500 -0.080 0.000 2.152 105 R HA -0.117 4.215 4.340 -0.014 0.000 0.232 105 R C 2.028 178.279 176.300 -0.082 0.000 1.117 105 R CA 1.346 57.404 56.100 -0.069 0.000 0.981 105 R CB -0.332 29.933 30.300 -0.058 0.000 0.870 105 R HN 0.468 nan 8.270 nan 0.000 0.451 106 Q N -0.777 118.919 119.800 -0.173 0.000 2.403 106 Q HA 0.201 4.533 4.340 -0.014 0.000 0.203 106 Q C 0.608 176.490 176.000 -0.197 0.000 0.932 106 Q CA 0.767 56.435 55.803 -0.225 0.000 0.945 106 Q CB 0.662 29.111 28.738 -0.480 0.000 1.045 106 Q HN 0.549 nan 8.270 nan 0.000 0.511 107 G N 1.389 110.118 108.800 -0.120 0.000 2.176 107 G HA2 -0.256 3.696 3.960 -0.014 0.000 0.252 107 G HA3 -0.256 3.696 3.960 -0.014 0.000 0.252 107 G C 0.472 175.144 174.900 -0.381 0.000 1.024 107 G CA 0.367 45.383 45.100 -0.141 0.000 0.755 107 G HN 0.409 nan 8.290 nan 0.000 0.507 108 L N -0.659 120.360 121.223 -0.340 0.000 2.728 108 L HA 0.649 4.981 4.340 -0.014 0.000 0.238 108 L C 1.074 177.802 176.870 -0.237 0.000 1.143 108 L CA 0.596 55.240 54.840 -0.328 0.000 0.937 108 L CB 0.279 42.137 42.059 -0.335 0.000 1.225 108 L HN 0.616 nan 8.230 nan 0.000 0.507 109 A N 0.390 123.084 122.820 -0.210 0.000 2.604 109 A HA 0.663 4.975 4.320 -0.014 0.000 0.295 109 A C -1.272 176.261 177.584 -0.086 0.000 1.067 109 A CA -0.753 51.203 52.037 -0.135 0.000 0.683 109 A CB 1.428 20.382 19.000 -0.077 0.000 1.281 109 A HN 0.093 nan 8.150 nan 0.000 0.407 110 K N 0.905 121.273 120.400 -0.053 0.000 2.208 110 K HA 0.706 5.018 4.320 -0.014 0.000 0.247 110 K C -0.694 175.951 176.600 0.075 0.000 0.953 110 K CA -0.907 55.419 56.287 0.065 0.000 0.837 110 K CB 1.929 34.471 32.500 0.070 0.000 1.131 110 K HN 0.282 nan 8.250 nan 0.000 0.431 111 V N 2.049 122.029 119.914 0.110 0.000 2.529 111 V HA 0.103 4.215 4.120 -0.014 0.000 0.292 111 V C 0.637 176.790 176.094 0.099 0.000 1.028 111 V CA -0.293 62.062 62.300 0.091 0.000 1.074 111 V CB 0.520 32.394 31.823 0.085 0.000 0.958 111 V HN 0.936 nan 8.190 nan 0.000 0.481 112 A N 4.670 127.545 122.820 0.093 0.000 2.386 112 A HA 0.320 4.632 4.320 -0.014 0.000 0.246 112 A C -0.278 177.397 177.584 0.151 0.000 1.089 112 A CA -0.278 51.830 52.037 0.118 0.000 0.790 112 A CB -0.061 19.004 19.000 0.109 0.000 1.042 112 A HN 0.866 nan 8.150 nan 0.000 0.497 113 Y N 1.791 122.139 120.300 0.080 0.000 2.605 113 Y HA 0.366 4.908 4.550 -0.014 0.000 0.336 113 Y C -0.257 175.728 175.900 0.140 0.000 1.111 113 Y CA 0.234 58.389 58.100 0.091 0.000 1.422 113 Y CB 0.019 38.520 38.460 0.067 0.000 1.193 113 Y HN 0.342 nan 8.280 nan 0.000 0.526 114 V N 9.027 128.716 119.914 -0.375 0.000 2.483 114 V HA 0.352 4.464 4.120 -0.014 0.000 0.295 114 V C -0.612 175.262 176.094 -0.367 0.000 1.035 114 V CA -0.681 61.474 62.300 -0.242 0.000 0.896 114 V CB 0.600 32.361 31.823 -0.104 0.000 0.986 114 V HN 0.730 nan 8.190 nan 0.000 0.447 115 Y N 2.067 122.179 120.300 -0.314 0.000 2.677 115 Y HA 0.919 5.461 4.550 -0.014 0.000 0.334 115 Y C 0.158 176.012 175.900 -0.077 0.000 1.154 115 Y CA -0.881 57.103 58.100 -0.193 0.000 1.070 115 Y CB 1.104 39.503 38.460 -0.101 0.000 1.294 115 Y HN 1.242 nan 8.280 nan 0.000 0.475 116 G N 0.923 109.424 108.800 -0.498 0.000 2.804 116 G HA2 -0.178 3.774 3.960 -0.014 0.000 0.230 116 G HA3 -0.178 3.774 3.960 -0.014 0.000 0.230 116 G C -2.014 172.703 174.900 -0.305 0.000 1.386 116 G CA -0.388 44.379 45.100 -0.554 0.000 0.875 116 G HN 0.831 nan 8.290 nan 0.000 0.557 117 P HA 0.027 nan 4.420 nan 0.000 0.229 117 P C 0.510 177.753 177.300 -0.095 0.000 1.160 117 P CA 0.617 63.646 63.100 -0.118 0.000 0.777 117 P CB 0.051 31.703 31.700 -0.080 0.000 0.814 118 N N 2.363 120.986 118.700 -0.128 0.000 3.050 118 N HA 0.017 4.749 4.740 -0.014 0.000 0.289 118 N C 0.437 175.926 175.510 -0.035 0.000 1.209 118 N CA 0.177 53.188 53.050 -0.066 0.000 1.154 118 N CB -0.706 37.727 38.487 -0.090 0.000 1.444 118 N HN 0.321 nan 8.380 nan 0.000 0.529 119 N N -1.954 116.745 118.700 -0.002 0.000 2.167 119 N HA 0.032 4.764 4.740 -0.014 0.000 0.234 119 N C 0.655 176.187 175.510 0.037 0.000 1.312 119 N CA -0.251 52.811 53.050 0.021 0.000 0.861 119 N CB -0.159 38.307 38.487 -0.035 0.000 1.217 119 N HN -0.149 nan 8.380 nan 0.000 0.504 120 T N -0.118 114.444 114.554 0.014 0.000 2.720 120 T HA -0.128 4.214 4.350 -0.014 0.000 0.268 120 T C 0.516 175.111 174.700 -0.174 0.000 1.037 120 T CA 1.406 63.430 62.100 -0.128 0.000 1.144 120 T CB -0.307 68.395 68.868 -0.276 0.000 0.864 120 T HN 0.403 nan 8.240 nan 0.000 0.444 121 H N 0.525 119.602 119.070 0.012 0.000 2.537 121 H HA 0.308 4.856 4.556 -0.014 0.000 0.295 121 H C 1.820 177.191 175.328 0.070 0.000 1.054 121 H CA -0.183 55.836 56.048 -0.049 0.000 1.156 121 H CB -0.052 29.525 29.762 -0.309 0.000 1.468 121 H HN 0.544 nan 8.280 nan 0.000 0.551 122 E N 0.723 121.016 120.200 0.155 0.000 2.051 122 E HA -0.167 4.174 4.350 -0.014 0.000 0.192 122 E C 1.288 177.946 176.600 0.095 0.000 0.991 122 E CA 0.827 57.297 56.400 0.118 0.000 0.799 122 E CB 0.517 30.258 29.700 0.069 0.000 0.748 122 E HN 0.251 nan 8.360 nan 0.000 0.449 123 Q N -0.300 119.555 119.800 0.091 0.000 2.119 123 Q HA -0.173 4.159 4.340 -0.014 0.000 0.201 123 Q C 2.013 178.073 176.000 0.099 0.000 0.972 123 Q CA 1.522 57.370 55.803 0.075 0.000 0.847 123 Q CB -0.741 28.035 28.738 0.062 0.000 0.903 123 Q HN 0.463 nan 8.270 nan 0.000 0.433 124 H N 0.887 119.975 119.070 0.030 0.000 2.290 124 H HA -0.058 4.490 4.556 -0.012 0.000 0.298 124 H C 1.956 177.285 175.328 0.002 0.000 1.087 124 H CA 1.724 57.777 56.048 0.007 0.000 1.291 124 H CB -0.271 29.486 29.762 -0.008 0.000 1.369 124 H HN 0.118 nan 8.280 nan 0.000 0.492 125 L N -0.291 120.911 121.223 -0.036 0.000 2.083 125 L HA -0.141 4.191 4.340 -0.014 0.000 0.209 125 L C 2.772 179.608 176.870 -0.056 0.000 1.083 125 L CA 1.315 56.103 54.840 -0.085 0.000 0.752 125 L CB -0.389 41.689 42.059 0.031 0.000 0.899 125 L HN 0.273 nan 8.230 nan 0.000 0.433 126 R N 0.310 120.803 120.500 -0.012 0.000 2.096 126 R HA -0.160 4.172 4.340 -0.014 0.000 0.235 126 R C 2.300 178.572 176.300 -0.047 0.000 1.127 126 R CA 1.224 57.316 56.100 -0.013 0.000 0.968 126 R CB -0.181 30.123 30.300 0.007 0.000 0.861 126 R HN 0.380 nan 8.270 nan 0.000 0.440 127 K N -0.048 120.318 120.400 -0.057 0.000 2.057 127 K HA -0.040 4.272 4.320 -0.014 0.000 0.206 127 K C 2.224 178.764 176.600 -0.100 0.000 1.050 127 K CA 1.472 57.717 56.287 -0.069 0.000 0.935 127 K CB -0.003 32.469 32.500 -0.048 0.000 0.715 127 K HN 0.008 nan 8.250 nan 0.000 0.439 128 S N 1.074 116.687 115.700 -0.145 0.000 2.382 128 S HA -0.182 4.280 4.470 -0.014 0.000 0.228 128 S C 1.892 176.439 174.600 -0.088 0.000 1.027 128 S CA 1.167 59.286 58.200 -0.135 0.000 0.991 128 S CB -0.127 62.964 63.200 -0.182 0.000 0.823 128 S HN 0.358 nan 8.310 nan 0.000 0.469 129 E N 1.216 121.378 120.200 -0.063 0.000 2.077 129 E HA -0.150 4.192 4.350 -0.014 0.000 0.193 129 E C 2.119 178.618 176.600 -0.169 0.000 0.989 129 E CA 1.002 57.384 56.400 -0.030 0.000 0.800 129 E CB -0.221 29.497 29.700 0.030 0.000 0.746 129 E HN 0.483 nan 8.360 nan 0.000 0.452 130 A N 0.668 123.389 122.820 -0.166 0.000 1.933 130 A HA -0.236 4.076 4.320 -0.014 0.000 0.218 130 A C 2.087 179.550 177.584 -0.201 0.000 1.175 130 A CA 1.698 53.609 52.037 -0.210 0.000 0.628 130 A CB -0.509 18.408 19.000 -0.138 0.000 0.814 130 A HN 0.275 nan 8.150 nan 0.000 0.444 131 Q N -0.183 119.532 119.800 -0.142 0.000 2.079 131 Q HA 0.025 4.357 4.340 -0.014 0.000 0.200 131 Q C 2.085 178.014 176.000 -0.118 0.000 0.974 131 Q CA 2.040 57.775 55.803 -0.113 0.000 0.840 131 Q CB -0.609 28.081 28.738 -0.079 0.000 0.898 131 Q HN 0.540 nan 8.270 nan 0.000 0.430 132 A N 0.410 123.166 122.820 -0.105 0.000 1.933 132 A HA -0.224 4.088 4.320 -0.014 0.000 0.218 132 A C 2.055 179.550 177.584 -0.149 0.000 1.175 132 A CA 1.853 53.866 52.037 -0.040 0.000 0.628 132 A CB -0.577 18.488 19.000 0.109 0.000 0.814 132 A HN 0.392 nan 8.150 nan 0.000 0.444 133 K N -0.117 119.966 120.400 -0.529 0.000 2.057 133 K HA -0.137 4.175 4.320 -0.014 0.000 0.206 133 K C 2.153 178.552 176.600 -0.334 0.000 1.050 133 K CA 1.675 57.474 56.287 -0.813 0.000 0.935 133 K CB -0.178 31.621 32.500 -1.168 0.000 0.715 133 K HN 0.418 nan 8.250 nan 0.000 0.439 134 K N 0.770 121.023 120.400 -0.245 0.000 2.103 134 K HA -0.171 4.140 4.320 -0.014 0.000 0.207 134 K C 1.139 177.688 176.600 -0.085 0.000 1.048 134 K CA 1.799 58.000 56.287 -0.142 0.000 0.930 134 K CB 0.099 32.526 32.500 -0.121 0.000 0.716 134 K HN 0.258 nan 8.250 nan 0.000 0.444 135 E N 0.300 120.458 120.200 -0.071 0.000 2.489 135 E HA -0.004 4.338 4.350 -0.014 0.000 0.193 135 E C -0.511 176.089 176.600 0.000 0.000 1.057 135 E CA 0.020 56.403 56.400 -0.029 0.000 0.866 135 E CB 0.291 29.978 29.700 -0.021 0.000 0.916 135 E HN 0.170 nan 8.360 nan 0.000 0.500 136 K N 0.901 121.308 120.400 0.011 0.000 3.150 136 K HA -0.190 4.122 4.320 -0.014 0.000 0.267 136 K C -0.661 175.994 176.600 0.092 0.000 1.028 136 K CA 0.223 56.554 56.287 0.074 0.000 0.753 136 K CB -1.615 30.915 32.500 0.049 0.000 1.288 136 K HN 0.232 nan 8.250 nan 0.000 0.473 137 L N 1.041 122.332 121.223 0.114 0.000 2.305 137 L HA 0.148 4.480 4.340 -0.014 0.000 0.281 137 L C 1.510 178.344 176.870 -0.061 0.000 1.085 137 L CA -0.477 54.388 54.840 0.042 0.000 0.813 137 L CB 0.679 42.752 42.059 0.024 0.000 1.157 137 L HN 0.327 nan 8.230 nan 0.000 0.436 138 N N 2.028 120.624 118.700 -0.173 0.000 1.691 138 N HA -0.378 4.354 4.740 -0.014 0.000 0.146 138 N C 1.257 176.218 175.510 -0.915 0.000 0.436 138 N CA 2.437 55.155 53.050 -0.554 0.000 1.237 138 N CB -0.709 37.408 38.487 -0.617 0.000 1.356 138 N HN 0.631 nan 8.380 nan 0.000 0.422 139 I N -0.001 119.899 120.570 -1.116 0.000 2.300 139 I HA -0.240 3.922 4.170 -0.014 0.000 0.252 139 I C 1.562 177.320 176.117 -0.598 0.000 1.119 139 I CA 1.720 62.464 61.300 -0.927 0.000 1.384 139 I CB -0.294 37.060 38.000 -1.077 0.000 1.062 139 I HN 0.418 nan 8.210 nan 0.000 0.426 140 W N 0.575 121.763 121.300 -0.186 0.000 3.316 140 W HA 0.130 4.783 4.660 -0.012 0.000 0.327 140 W C 1.575 178.057 176.519 -0.061 0.000 1.232 140 W CA -0.456 56.831 57.345 -0.097 0.000 1.805 140 W CB -0.280 29.124 29.460 -0.094 0.000 1.090 140 W HN 0.012 nan 8.180 nan 0.000 0.654 141 S N 0.000 115.759 115.700 0.098 0.000 2.498 141 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 141 S CA 0.000 58.258 58.200 0.096 0.000 1.107 141 S CB 0.000 63.250 63.200 0.084 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517