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 2zzd_1_K DATA FIRST_RESID 3 DATA SEQUENCE SSIREEVHRH LGTVALMQPA LHQQTHAPAP TEITHTLFRA YTRVPHDVGG DATA SEQUENCE EADVPIEYHE KEEEIWELNT FATCECLAWR GVWTAEERRR KQNCDVGQTV DATA SEQUENCE YLGMPYYGRW LLTAARILVD KQFVTLTELH NKIVEMRERV ASGQGLGEYL DATA SEQUENCE PP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.614 174.600 0.023 0.000 1.055 3 S CA 0.000 58.213 58.200 0.021 0.000 1.107 3 S CB 0.000 63.213 63.200 0.022 0.000 0.593 4 S N 3.473 119.181 115.700 0.013 0.000 2.402 4 S HA 0.038 4.508 4.470 -0.000 0.000 0.229 4 S C 1.720 176.323 174.600 0.006 0.000 1.021 4 S CA 1.315 59.522 58.200 0.011 0.000 0.974 4 S CB -0.427 62.777 63.200 0.006 0.000 0.800 4 S HN 0.686 nan 8.310 nan 0.000 0.484 5 I N 0.961 121.529 120.570 -0.004 0.000 2.252 5 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 5 I C 2.682 178.780 176.117 -0.031 0.000 1.102 5 I CA 0.818 62.105 61.300 -0.021 0.000 1.385 5 I CB -0.269 37.715 38.000 -0.027 0.000 1.064 5 I HN 0.165 nan 8.210 nan 0.000 0.414 6 R N 1.099 121.591 120.500 -0.012 0.000 2.096 6 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 6 R C 1.986 178.309 176.300 0.039 0.000 1.127 6 R CA 1.268 57.359 56.100 -0.015 0.000 0.968 6 R CB -0.764 29.578 30.300 0.070 0.000 0.861 6 R HN 0.509 nan 8.270 nan 0.000 0.440 7 E N 0.347 120.592 120.200 0.074 0.000 2.110 7 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 7 E C 1.899 178.538 176.600 0.065 0.000 0.988 7 E CA 1.063 57.522 56.400 0.098 0.000 0.804 7 E CB -0.049 29.688 29.700 0.062 0.000 0.745 7 E HN 0.446 nan 8.360 nan 0.000 0.458 8 E N 0.523 120.736 120.200 0.021 0.000 2.106 8 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 8 E C 2.063 178.666 176.600 0.005 0.000 0.984 8 E CA 0.728 57.137 56.400 0.015 0.000 0.806 8 E CB 0.226 29.922 29.700 -0.007 0.000 0.750 8 E HN 0.020 nan 8.360 nan 0.000 0.458 9 V N 1.127 120.996 119.914 -0.074 0.000 2.295 9 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 9 V C 2.199 178.219 176.094 -0.124 0.000 1.049 9 V CA 2.020 64.231 62.300 -0.149 0.000 1.024 9 V CB -0.614 31.028 31.823 -0.301 0.000 0.648 9 V HN 0.447 nan 8.190 nan 0.000 0.447 10 H N -0.156 118.941 119.070 0.045 0.000 2.423 10 H HA -0.007 4.549 4.556 -0.000 0.000 0.297 10 H C 2.525 177.878 175.328 0.041 0.000 1.075 10 H CA 1.193 57.264 56.048 0.037 0.000 1.342 10 H CB -0.075 29.698 29.762 0.018 0.000 1.395 10 H HN 0.370 nan 8.280 nan 0.000 0.530 11 R N -0.243 120.340 120.500 0.138 0.000 2.092 11 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 11 R C 2.269 178.620 176.300 0.084 0.000 1.119 11 R CA 0.649 56.805 56.100 0.093 0.000 0.970 11 R CB -0.239 30.105 30.300 0.073 0.000 0.864 11 R HN 0.464 nan 8.270 nan 0.000 0.440 12 H N 1.072 120.145 119.070 0.005 0.000 2.321 12 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 12 H C 2.047 177.376 175.328 0.002 0.000 1.087 12 H CA 1.433 57.478 56.048 -0.005 0.000 1.319 12 H CB 0.061 29.809 29.762 -0.024 0.000 1.379 12 H HN 0.127 nan 8.280 nan 0.000 0.501 13 L N -0.128 121.132 121.223 0.062 0.000 2.127 13 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 13 L C 2.892 179.746 176.870 -0.026 0.000 1.089 13 L CA 1.091 55.941 54.840 0.017 0.000 0.757 13 L CB -0.538 41.573 42.059 0.086 0.000 0.899 13 L HN 0.348 nan 8.230 nan 0.000 0.434 14 G N -1.208 107.589 108.800 -0.004 0.000 2.408 14 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 14 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 14 G C 1.577 176.448 174.900 -0.048 0.000 1.156 14 G CA 0.899 45.991 45.100 -0.013 0.000 0.793 14 G HN 0.245 nan 8.290 nan 0.000 0.535 15 T N 1.429 115.936 114.554 -0.079 0.000 2.777 15 T HA -0.129 4.220 4.350 -0.000 0.000 0.266 15 T C 2.676 177.297 174.700 -0.133 0.000 1.040 15 T CA 1.629 63.672 62.100 -0.095 0.000 1.141 15 T CB -0.400 68.412 68.868 -0.093 0.000 0.868 15 T HN 0.301 nan 8.240 nan 0.000 0.444 16 V N 0.800 120.581 119.914 -0.222 0.000 2.867 16 V HA 0.025 4.145 4.120 -0.000 0.000 0.260 16 V C 2.578 178.614 176.094 -0.097 0.000 1.099 16 V CA 1.231 63.419 62.300 -0.188 0.000 1.122 16 V CB -1.585 30.087 31.823 -0.252 0.000 0.708 16 V HN 0.419 nan 8.190 nan 0.000 0.490 17 A N 0.909 123.683 122.820 -0.076 0.000 1.972 17 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 17 A C 2.180 179.743 177.584 -0.035 0.000 1.169 17 A CA 1.949 53.961 52.037 -0.043 0.000 0.635 17 A CB -0.610 18.372 19.000 -0.030 0.000 0.810 17 A HN 0.600 nan 8.150 nan 0.000 0.446 18 L N -1.421 119.778 121.223 -0.041 0.000 2.191 18 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 18 L C 2.237 179.086 176.870 -0.035 0.000 1.103 18 L CA 1.101 55.921 54.840 -0.033 0.000 0.769 18 L CB -0.396 41.642 42.059 -0.034 0.000 0.908 18 L HN 0.409 nan 8.230 nan 0.000 0.438 19 M N -0.908 118.668 119.600 -0.040 0.000 2.494 19 M HA 0.046 4.526 4.480 -0.000 0.000 0.232 19 M C 0.502 176.787 176.300 -0.024 0.000 1.137 19 M CA -0.187 55.093 55.300 -0.034 0.000 1.012 19 M CB 0.106 32.684 32.600 -0.037 0.000 1.567 19 M HN 0.022 nan 8.290 nan 0.000 0.486 20 Q N 3.020 122.807 119.800 -0.021 0.000 2.262 20 Q HA 0.093 4.433 4.340 -0.000 0.000 0.298 20 Q C -2.261 173.738 176.000 -0.003 0.000 1.083 20 Q CA -0.685 55.112 55.803 -0.011 0.000 0.962 20 Q CB 0.132 28.867 28.738 -0.006 0.000 1.104 20 Q HN 0.064 nan 8.270 nan 0.000 0.376 21 P HA 0.345 nan 4.420 nan 0.000 0.269 21 P C -1.526 175.786 177.300 0.020 0.000 1.209 21 P CA 0.029 63.134 63.100 0.009 0.000 0.776 21 P CB 1.132 32.838 31.700 0.009 0.000 0.876 22 A N 2.053 124.893 122.820 0.032 0.000 2.610 22 A HA 0.588 4.908 4.320 -0.000 0.000 0.291 22 A C -1.608 176.017 177.584 0.068 0.000 1.086 22 A CA -0.674 51.394 52.037 0.051 0.000 0.677 22 A CB 0.870 19.913 19.000 0.072 0.000 1.278 22 A HN 0.422 nan 8.150 nan 0.000 0.414 23 L N 2.668 123.931 121.223 0.067 0.000 2.272 23 L HA 0.316 4.656 4.340 -0.000 0.000 0.284 23 L C -0.100 176.826 176.870 0.092 0.000 1.045 23 L CA -0.290 54.590 54.840 0.067 0.000 0.842 23 L CB 0.567 42.649 42.059 0.038 0.000 1.224 23 L HN 0.783 nan 8.230 nan 0.000 0.430 24 H N 5.099 124.178 119.070 0.016 0.000 2.741 24 H HA 0.132 4.687 4.556 -0.000 0.000 0.282 24 H C -0.736 174.606 175.328 0.024 0.000 1.122 24 H CA -0.244 55.815 56.048 0.017 0.000 1.293 24 H CB 1.041 30.814 29.762 0.017 0.000 1.415 24 H HN 0.583 nan 8.280 nan 0.000 0.472 25 Q N 5.676 125.352 119.800 -0.207 0.000 2.430 25 Q HA 0.158 4.498 4.340 -0.000 0.000 0.245 25 Q C -0.642 175.233 176.000 -0.208 0.000 1.021 25 Q CA -0.725 55.002 55.803 -0.127 0.000 0.867 25 Q CB 0.692 29.393 28.738 -0.062 0.000 1.210 25 Q HN 0.692 nan 8.270 nan 0.000 0.487 26 Q N 1.672 121.396 119.800 -0.126 0.000 2.364 26 Q HA 0.107 4.447 4.340 -0.000 0.000 0.267 26 Q C -0.311 175.596 176.000 -0.154 0.000 0.999 26 Q CA 0.444 56.160 55.803 -0.146 0.000 0.886 26 Q CB 0.849 29.609 28.738 0.037 0.000 1.243 26 Q HN 0.588 nan 8.270 nan 0.000 0.415 27 T N -0.643 113.742 114.554 -0.281 0.000 2.770 27 T HA 0.323 4.673 4.350 -0.000 0.000 0.283 27 T C -0.503 173.971 174.700 -0.377 0.000 0.988 27 T CA -0.868 61.113 62.100 -0.197 0.000 0.957 27 T CB 0.700 69.516 68.868 -0.087 0.000 0.930 27 T HN 0.510 nan 8.240 nan 0.000 0.443 28 H N 2.795 121.858 119.070 -0.012 0.000 2.418 28 H HA 0.507 5.063 4.556 0.000 0.000 0.238 28 H C 0.807 176.120 175.328 -0.025 0.000 1.403 28 H CA -0.179 55.860 56.048 -0.015 0.000 1.419 28 H CB 0.484 30.244 29.762 -0.004 0.000 1.463 28 H HN 1.167 nan 8.280 nan 0.000 0.515 29 A N 2.687 125.514 122.820 0.012 0.000 2.416 29 A HA -0.162 4.158 4.320 -0.000 0.000 0.293 29 A C -2.053 175.530 177.584 -0.002 0.000 1.452 29 A CA -0.524 51.504 52.037 -0.015 0.000 0.738 29 A CB -1.935 17.067 19.000 0.004 0.000 1.123 29 A HN 0.401 nan 8.150 nan 0.000 0.389 30 P HA 0.457 nan 4.420 nan 0.000 0.268 30 P C 0.620 177.921 177.300 0.003 0.000 1.208 30 P CA 0.416 63.520 63.100 0.006 0.000 0.777 30 P CB 0.521 32.224 31.700 0.006 0.000 0.875 31 A N 3.738 126.567 122.820 0.016 0.000 2.346 31 A HA 0.277 4.597 4.320 -0.000 0.000 0.252 31 A C -1.304 176.295 177.584 0.024 0.000 1.089 31 A CA -0.848 51.199 52.037 0.017 0.000 0.797 31 A CB -0.916 18.095 19.000 0.019 0.000 1.047 31 A HN 0.425 nan 8.150 nan 0.000 0.494 32 P HA -0.143 nan 4.420 nan 0.000 0.218 32 P C 1.386 178.714 177.300 0.047 0.000 1.148 32 P CA 2.092 65.218 63.100 0.043 0.000 0.822 32 P CB -0.103 31.619 31.700 0.037 0.000 0.784 33 T N -3.752 110.823 114.554 0.035 0.000 3.113 33 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 33 T C 1.239 175.964 174.700 0.042 0.000 1.143 33 T CA 0.836 62.957 62.100 0.034 0.000 1.090 33 T CB -0.444 68.439 68.868 0.025 0.000 0.922 33 T HN 0.050 nan 8.240 nan 0.000 0.521 34 E N 0.441 120.670 120.200 0.047 0.000 2.481 34 E HA 0.250 4.600 4.350 -0.000 0.000 0.198 34 E C 0.014 176.661 176.600 0.078 0.000 1.027 34 E CA -0.090 56.342 56.400 0.054 0.000 0.900 34 E CB 0.381 30.109 29.700 0.046 0.000 0.993 34 E HN 0.501 nan 8.360 nan 0.000 0.482 35 I N 2.698 123.324 120.570 0.093 0.000 2.328 35 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 35 I C 0.830 177.030 176.117 0.139 0.000 1.012 35 I CA -0.312 61.074 61.300 0.142 0.000 1.195 35 I CB 0.681 38.787 38.000 0.178 0.000 1.350 35 I HN -0.164 nan 8.210 nan 0.000 0.464 36 T N 1.275 115.908 114.554 0.131 0.000 2.824 36 T HA 0.167 4.517 4.350 -0.000 0.000 0.277 36 T C 1.259 176.054 174.700 0.159 0.000 0.975 36 T CA -0.137 62.035 62.100 0.119 0.000 0.966 36 T CB 1.209 70.131 68.868 0.090 0.000 1.054 36 T HN 0.632 nan 8.240 nan 0.000 0.533 37 H N 0.283 119.397 119.070 0.072 0.000 2.387 37 H HA -0.033 4.523 4.556 0.000 0.000 0.299 37 H C 1.969 177.376 175.328 0.132 0.000 1.090 37 H CA 2.508 58.606 56.048 0.082 0.000 1.332 37 H CB -0.834 28.939 29.762 0.019 0.000 1.386 37 H HN 0.685 nan 8.280 nan 0.000 0.516 38 T N 0.855 115.388 114.554 -0.035 0.000 2.684 38 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 38 T C 2.216 176.859 174.700 -0.094 0.000 1.036 38 T CA 1.573 63.619 62.100 -0.090 0.000 1.148 38 T CB -0.322 68.542 68.868 -0.006 0.000 0.863 38 T HN 0.259 nan 8.240 nan 0.000 0.436 39 L N -0.384 120.831 121.223 -0.012 0.000 2.093 39 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 39 L C 2.241 179.160 176.870 0.082 0.000 1.085 39 L CA 1.074 55.907 54.840 -0.011 0.000 0.755 39 L CB -0.494 41.634 42.059 0.115 0.000 0.904 39 L HN 0.209 nan 8.230 nan 0.000 0.435 40 F N 0.859 120.806 119.950 -0.005 0.000 2.095 40 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 40 F C 2.855 178.624 175.800 -0.051 0.000 1.104 40 F CA 1.678 59.693 58.000 0.024 0.000 1.232 40 F CB -0.144 38.857 39.000 0.001 0.000 0.987 40 F HN -0.125 nan 8.300 nan 0.000 0.475 41 R N 0.217 120.727 120.500 0.017 0.000 2.096 41 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 41 R C 2.288 178.520 176.300 -0.114 0.000 1.127 41 R CA 1.260 57.322 56.100 -0.064 0.000 0.968 41 R CB -0.566 29.623 30.300 -0.184 0.000 0.861 41 R HN 0.386 nan 8.270 nan 0.000 0.440 42 A N -0.271 122.454 122.820 -0.160 0.000 1.930 42 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 42 A C 1.741 179.177 177.584 -0.246 0.000 1.175 42 A CA 0.976 52.882 52.037 -0.218 0.000 0.627 42 A CB -0.569 18.249 19.000 -0.304 0.000 0.815 42 A HN 0.428 nan 8.150 nan 0.000 0.443 43 Y N 0.846 121.047 120.300 -0.166 0.000 2.314 43 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 43 Y C 2.783 178.541 175.900 -0.236 0.000 1.129 43 Y CA 1.607 59.592 58.100 -0.191 0.000 1.201 43 Y CB -0.485 37.845 38.460 -0.217 0.000 0.999 43 Y HN 0.456 nan 8.280 nan 0.000 0.541 44 T N -0.976 113.475 114.554 -0.172 0.000 3.144 44 T HA 0.107 4.457 4.350 -0.000 0.000 0.249 44 T C 0.694 175.324 174.700 -0.118 0.000 1.089 44 T CA -0.607 61.367 62.100 -0.210 0.000 0.989 44 T CB -0.529 68.105 68.868 -0.391 0.000 0.992 44 T HN 0.239 nan 8.240 nan 0.000 0.540 45 R N 1.389 121.832 120.500 -0.096 0.000 2.811 45 R HA 0.311 4.651 4.340 -0.000 0.000 0.265 45 R C -0.024 176.226 176.300 -0.084 0.000 1.026 45 R CA -0.507 55.551 56.100 -0.071 0.000 1.142 45 R CB -0.066 30.191 30.300 -0.072 0.000 1.027 45 R HN 0.166 nan 8.270 nan 0.000 0.465 46 V N -0.881 118.991 119.914 -0.071 0.000 2.385 46 V HA 0.241 4.361 4.120 -0.000 0.000 0.269 46 V C -2.003 174.009 176.094 -0.136 0.000 1.043 46 V CA -2.216 60.002 62.300 -0.137 0.000 0.906 46 V CB 1.146 32.898 31.823 -0.119 0.000 0.995 46 V HN 0.700 nan 8.190 nan 0.000 0.467 47 P HA -0.223 nan 4.420 nan 0.000 0.217 47 P C 1.380 178.385 177.300 -0.492 0.000 1.148 47 P CA 2.457 65.321 63.100 -0.393 0.000 0.834 47 P CB -0.227 31.122 31.700 -0.585 0.000 0.783 48 H N -2.763 115.937 119.070 -0.616 0.000 2.546 48 H HA 0.032 4.588 4.556 0.000 0.000 0.277 48 H C 0.454 175.729 175.328 -0.089 0.000 1.004 48 H CA -0.038 55.796 56.048 -0.355 0.000 1.231 48 H CB -0.388 29.245 29.762 -0.214 0.000 1.382 48 H HN -0.029 nan 8.280 nan 0.000 0.580 49 D N 2.208 122.671 120.400 0.105 0.000 2.558 49 D HA 0.000 4.640 4.640 -0.000 0.000 0.221 49 D C 1.246 177.549 176.300 0.007 0.000 1.143 49 D CA -0.188 53.800 54.000 -0.019 0.000 1.010 49 D CB 0.735 41.553 40.800 0.029 0.000 1.068 49 D HN 0.418 nan 8.370 nan 0.000 0.511 50 V N 0.939 120.866 119.914 0.023 0.000 3.643 50 V HA 0.452 4.572 4.120 -0.000 0.000 0.280 50 V C 1.171 177.279 176.094 0.023 0.000 1.351 50 V CA 0.078 62.405 62.300 0.045 0.000 1.073 50 V CB -0.239 31.644 31.823 0.100 0.000 0.863 50 V HN 0.324 nan 8.190 nan 0.000 0.436 51 G N 0.623 109.424 108.800 0.002 0.000 2.225 51 G HA2 0.409 4.369 3.960 -0.000 0.000 0.245 51 G HA3 0.409 4.369 3.960 -0.000 0.000 0.245 51 G C 1.199 176.100 174.900 0.001 0.000 1.249 51 G CA 0.608 45.707 45.100 -0.002 0.000 0.919 51 G HN 1.642 nan 8.290 nan 0.000 0.486 52 G N 1.663 110.466 108.800 0.006 0.000 2.213 52 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.236 52 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.236 52 G C 0.323 175.228 174.900 0.009 0.000 0.991 52 G CA 0.312 45.416 45.100 0.006 0.000 0.629 52 G HN 0.785 nan 8.290 nan 0.000 0.517 53 E N 1.127 121.336 120.200 0.013 0.000 2.360 53 E HA 0.509 4.859 4.350 -0.000 0.000 0.269 53 E C 0.863 177.473 176.600 0.016 0.000 1.022 53 E CA 0.110 56.519 56.400 0.015 0.000 0.887 53 E CB 0.962 30.675 29.700 0.022 0.000 0.990 53 E HN 0.685 nan 8.360 nan 0.000 0.426 54 A N 3.561 126.388 122.820 0.012 0.000 2.462 54 A HA 0.139 4.459 4.320 -0.000 0.000 0.243 54 A C -0.082 177.511 177.584 0.015 0.000 1.076 54 A CA 0.138 52.182 52.037 0.012 0.000 0.773 54 A CB 0.444 19.449 19.000 0.008 0.000 1.010 54 A HN 0.621 nan 8.150 nan 0.000 0.493 55 D N -0.289 120.120 120.400 0.014 0.000 2.615 55 D HA 0.459 5.099 4.640 -0.000 0.000 0.267 55 D C -0.534 175.768 176.300 0.003 0.000 1.236 55 D CA 0.036 54.044 54.000 0.013 0.000 0.839 55 D CB 2.103 42.917 40.800 0.024 0.000 1.380 55 D HN 0.682 nan 8.370 nan 0.000 0.433 56 V N -0.811 119.099 119.914 -0.008 0.000 3.262 56 V HA 0.814 4.934 4.120 -0.000 0.000 0.313 56 V C -2.369 173.695 176.094 -0.051 0.000 1.070 56 V CA -1.306 60.980 62.300 -0.023 0.000 1.049 56 V CB 0.558 32.366 31.823 -0.024 0.000 1.157 56 V HN 0.443 nan 8.190 nan 0.000 0.454 57 P HA 0.594 nan 4.420 nan 0.000 0.285 57 P C -0.610 176.583 177.300 -0.178 0.000 1.259 57 P CA -0.210 62.816 63.100 -0.123 0.000 0.794 57 P CB 0.600 32.246 31.700 -0.089 0.000 0.940 58 I N -2.119 118.250 120.570 -0.334 0.000 2.785 58 I HA 0.522 4.692 4.170 -0.000 0.000 0.302 58 I C -0.303 175.530 176.117 -0.474 0.000 1.069 58 I CA -1.294 59.810 61.300 -0.327 0.000 1.045 58 I CB 2.670 40.508 38.000 -0.271 0.000 1.236 58 I HN 0.181 nan 8.210 nan 0.000 0.429 59 E N 4.074 124.118 120.200 -0.259 0.000 2.003 59 E HA 0.176 4.526 4.350 -0.000 0.000 0.279 59 E C -1.277 175.246 176.600 -0.129 0.000 1.132 59 E CA -0.569 55.718 56.400 -0.189 0.000 0.888 59 E CB 0.329 29.976 29.700 -0.087 0.000 1.056 59 E HN 0.503 nan 8.360 nan 0.000 0.399 60 Y N 4.361 124.639 120.300 -0.036 0.000 2.712 60 Y HA -0.039 4.511 4.550 -0.000 0.000 0.333 60 Y C 0.909 176.777 175.900 -0.053 0.000 1.225 60 Y CA 0.206 58.246 58.100 -0.100 0.000 1.499 60 Y CB 0.256 38.649 38.460 -0.113 0.000 1.288 60 Y HN 0.450 nan 8.280 nan 0.000 0.575 61 H N 0.826 119.975 119.070 0.132 0.000 2.731 61 H HA 0.556 5.112 4.556 -0.000 0.000 0.368 61 H C -0.870 174.466 175.328 0.013 0.000 1.168 61 H CA -1.156 54.919 56.048 0.046 0.000 1.181 61 H CB 1.622 31.395 29.762 0.017 0.000 1.743 61 H HN 0.483 nan 8.280 nan 0.000 0.547 62 E N 1.099 121.393 120.200 0.156 0.000 2.280 62 E HA 0.287 4.637 4.350 -0.000 0.000 0.264 62 E C -0.592 176.103 176.600 0.159 0.000 1.064 62 E CA -0.752 55.688 56.400 0.068 0.000 0.900 62 E CB 2.429 32.142 29.700 0.022 0.000 1.123 62 E HN 0.539 nan 8.360 nan 0.000 0.418 63 K N 1.229 121.674 120.400 0.076 0.000 2.482 63 K HA 0.169 4.489 4.320 -0.000 0.000 0.251 63 K C -0.786 175.809 176.600 -0.008 0.000 0.936 63 K CA -0.458 55.867 56.287 0.064 0.000 0.791 63 K CB 1.895 34.448 32.500 0.089 0.000 1.213 63 K HN 0.443 nan 8.250 nan 0.000 0.428 64 E N 2.536 122.726 120.200 -0.016 0.000 2.392 64 E HA -0.005 4.345 4.350 -0.000 0.000 0.264 64 E C -0.903 175.660 176.600 -0.061 0.000 1.024 64 E CA 0.046 56.425 56.400 -0.036 0.000 0.903 64 E CB 0.698 30.383 29.700 -0.026 0.000 0.963 64 E HN 0.419 nan 8.360 nan 0.000 0.432 65 E N 3.327 123.475 120.200 -0.086 0.000 2.313 65 E HA 0.076 4.426 4.350 -0.000 0.000 0.276 65 E C -0.510 175.996 176.600 -0.157 0.000 1.031 65 E CA -0.338 55.976 56.400 -0.142 0.000 0.857 65 E CB 0.889 30.496 29.700 -0.154 0.000 1.040 65 E HN 0.407 nan 8.360 nan 0.000 0.408 66 E N 2.410 122.451 120.200 -0.266 0.000 2.343 66 E HA 0.067 4.417 4.350 -0.000 0.000 0.269 66 E C 1.119 177.589 176.600 -0.217 0.000 1.047 66 E CA -0.106 56.145 56.400 -0.249 0.000 0.874 66 E CB 1.209 30.593 29.700 -0.526 0.000 1.033 66 E HN 0.530 nan 8.360 nan 0.000 0.409 67 I N 1.561 122.136 120.570 0.009 0.000 2.208 67 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 67 I C 2.376 178.599 176.117 0.176 0.000 1.097 67 I CA 1.182 62.535 61.300 0.088 0.000 1.363 67 I CB -0.312 37.792 38.000 0.173 0.000 1.051 67 I HN 0.685 nan 8.210 nan 0.000 0.413 68 W N 1.911 123.356 121.300 0.240 0.000 2.425 68 W HA -0.101 4.559 4.660 0.000 0.000 0.277 68 W C 1.599 178.105 176.519 -0.023 0.000 1.231 68 W CA 0.686 58.134 57.345 0.172 0.000 1.248 68 W CB -0.885 28.569 29.460 -0.011 0.000 1.117 68 W HN 0.222 nan 8.180 nan 0.000 0.568 69 E N 1.250 120.963 120.200 -0.812 0.000 2.072 69 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 69 E C 2.469 178.591 176.600 -0.796 0.000 0.982 69 E CA 1.416 57.113 56.400 -1.172 0.000 0.803 69 E CB -0.427 28.485 29.700 -1.314 0.000 0.755 69 E HN 0.275 nan 8.360 nan 0.000 0.453 70 L N 1.274 122.240 121.223 -0.429 0.000 2.046 70 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 70 L C 2.085 178.929 176.870 -0.044 0.000 1.077 70 L CA 0.728 55.446 54.840 -0.204 0.000 0.747 70 L CB -0.479 41.512 42.059 -0.114 0.000 0.896 70 L HN 0.118 nan 8.230 nan 0.000 0.432 71 N N -0.573 118.133 118.700 0.010 0.000 2.188 71 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 71 N C 1.874 177.462 175.510 0.130 0.000 1.018 71 N CA 1.601 54.712 53.050 0.102 0.000 0.858 71 N CB -0.337 38.260 38.487 0.183 0.000 0.989 71 N HN 0.257 nan 8.380 nan 0.000 0.426 72 T N 0.826 115.453 114.554 0.121 0.000 2.777 72 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 72 T C 1.615 176.454 174.700 0.231 0.000 1.040 72 T CA 0.593 62.820 62.100 0.212 0.000 1.141 72 T CB -0.362 68.671 68.868 0.276 0.000 0.868 72 T HN 0.171 nan 8.240 nan 0.000 0.444 73 F N 2.355 122.253 119.950 -0.088 0.000 2.102 73 F HA -0.020 4.506 4.527 -0.000 0.000 0.298 73 F C 2.428 178.316 175.800 0.146 0.000 1.105 73 F CA 0.978 58.975 58.000 -0.006 0.000 1.239 73 F CB -0.793 38.096 39.000 -0.185 0.000 0.991 73 F HN 0.139 nan 8.300 nan 0.000 0.474 74 A N -0.709 122.128 122.820 0.028 0.000 1.902 74 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 74 A C 2.220 179.831 177.584 0.045 0.000 1.181 74 A CA 2.238 54.268 52.037 -0.012 0.000 0.623 74 A CB -1.445 17.604 19.000 0.080 0.000 0.818 74 A HN 0.438 nan 8.150 nan 0.000 0.443 75 T N -0.789 113.830 114.554 0.108 0.000 2.746 75 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 75 T C 1.920 176.734 174.700 0.190 0.000 1.039 75 T CA 1.651 63.831 62.100 0.133 0.000 1.142 75 T CB -0.623 68.335 68.868 0.149 0.000 0.866 75 T HN 0.591 nan 8.240 nan 0.000 0.444 76 C N 1.429 120.902 119.300 0.287 0.000 2.429 76 C HA -0.006 4.454 4.460 -0.000 0.000 0.277 76 C C 2.815 178.031 174.990 0.376 0.000 1.262 76 C CA 0.346 59.653 59.018 0.482 0.000 1.733 76 C CB -0.833 27.305 27.740 0.664 0.000 2.010 76 C HN 0.525 nan 8.230 nan 0.000 0.483 77 E N -0.275 119.985 120.200 0.100 0.000 2.152 77 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 77 E C 2.160 178.899 176.600 0.232 0.000 0.983 77 E CA 0.939 57.376 56.400 0.063 0.000 0.818 77 E CB -0.429 29.148 29.700 -0.204 0.000 0.758 77 E HN 0.668 nan 8.360 nan 0.000 0.467 78 C N 0.585 120.027 119.300 0.236 0.000 2.440 78 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 78 C C 2.800 177.897 174.990 0.178 0.000 1.295 78 C CA 0.212 59.412 59.018 0.305 0.000 1.738 78 C CB -1.036 26.816 27.740 0.186 0.000 1.987 78 C HN 0.364 nan 8.230 nan 0.000 0.492 79 L N 0.806 122.120 121.223 0.151 0.000 2.083 79 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 79 L C 2.791 179.777 176.870 0.194 0.000 1.083 79 L CA 1.599 56.448 54.840 0.016 0.000 0.752 79 L CB -0.585 41.358 42.059 -0.194 0.000 0.899 79 L HN 0.362 nan 8.230 nan 0.000 0.433 80 A N -0.767 122.332 122.820 0.465 0.000 1.898 80 A HA -0.229 4.091 4.320 -0.000 0.000 0.214 80 A C 1.975 179.758 177.584 0.333 0.000 1.183 80 A CA 0.936 53.253 52.037 0.467 0.000 0.622 80 A CB -0.938 18.254 19.000 0.321 0.000 0.824 80 A HN 0.604 nan 8.150 nan 0.000 0.444 81 W N 1.429 122.785 121.300 0.093 0.000 2.321 81 W HA -0.150 4.510 4.660 -0.000 0.000 0.306 81 W C 1.315 177.853 176.519 0.032 0.000 1.217 81 W CA 1.816 59.189 57.345 0.047 0.000 1.257 81 W CB -0.249 29.227 29.460 0.027 0.000 1.145 81 W HN 0.140 nan 8.180 nan 0.000 0.509 82 R N 0.420 120.924 120.500 0.007 0.000 2.335 82 R HA 0.199 4.539 4.340 -0.000 0.000 0.223 82 R C 1.611 177.864 176.300 -0.079 0.000 0.940 82 R CA 0.637 56.621 56.100 -0.192 0.000 1.086 82 R CB -1.077 29.016 30.300 -0.345 0.000 1.073 82 R HN 0.368 nan 8.270 nan 0.000 0.504 83 G N -0.098 108.726 108.800 0.041 0.000 2.143 83 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.249 83 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.249 83 G C 0.887 175.820 174.900 0.056 0.000 0.981 83 G CA 0.408 45.545 45.100 0.062 0.000 0.665 83 G HN 0.249 nan 8.290 nan 0.000 0.528 84 V N -0.876 119.028 119.914 -0.017 0.000 2.548 84 V HA 0.234 4.354 4.120 -0.000 0.000 0.249 84 V C 1.175 177.353 176.094 0.140 0.000 1.055 84 V CA 2.430 64.680 62.300 -0.083 0.000 1.065 84 V CB -0.638 30.943 31.823 -0.403 0.000 0.681 84 V HN 1.047 nan 8.190 nan 0.000 0.462 85 W N -1.370 119.959 121.300 0.049 0.000 2.989 85 W HA 0.595 5.255 4.660 -0.000 0.000 0.344 85 W C -0.590 175.952 176.519 0.038 0.000 1.233 85 W CA -1.122 56.252 57.345 0.049 0.000 1.187 85 W CB -0.056 29.429 29.460 0.041 0.000 1.443 85 W HN -0.085 nan 8.180 nan 0.000 0.573 86 T N -1.779 112.888 114.554 0.188 0.000 2.944 86 T HA 0.609 4.959 4.350 -0.000 0.000 0.284 86 T C 1.029 175.592 174.700 -0.227 0.000 1.010 86 T CA 0.057 62.168 62.100 0.018 0.000 1.025 86 T CB 1.642 70.521 68.868 0.018 0.000 1.079 86 T HN 1.140 nan 8.240 nan 0.000 0.516 87 A N 0.270 122.960 122.820 -0.217 0.000 1.972 87 A HA -0.063 4.256 4.320 -0.000 0.000 0.219 87 A C 2.255 179.644 177.584 -0.325 0.000 1.169 87 A CA 1.101 52.937 52.037 -0.335 0.000 0.635 87 A CB -0.817 18.079 19.000 -0.173 0.000 0.810 87 A HN 0.852 nan 8.150 nan 0.000 0.446 88 E N 0.103 120.188 120.200 -0.190 0.000 2.106 88 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 88 E C 1.909 178.407 176.600 -0.170 0.000 0.984 88 E CA 1.208 57.520 56.400 -0.147 0.000 0.806 88 E CB -0.275 29.382 29.700 -0.072 0.000 0.750 88 E HN 0.780 nan 8.360 nan 0.000 0.458 89 E N 0.341 120.445 120.200 -0.160 0.000 2.110 89 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 89 E C 2.221 178.681 176.600 -0.234 0.000 0.988 89 E CA 0.734 57.076 56.400 -0.097 0.000 0.804 89 E CB -0.097 29.638 29.700 0.059 0.000 0.745 89 E HN 0.081 nan 8.360 nan 0.000 0.458 90 R N 1.265 121.391 120.500 -0.623 0.000 2.073 90 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 90 R C 2.277 178.250 176.300 -0.545 0.000 1.134 90 R CA 1.396 56.905 56.100 -0.984 0.000 0.952 90 R CB -0.001 29.316 30.300 -1.639 0.000 0.850 90 R HN 0.032 nan 8.270 nan 0.000 0.433 91 R N -0.001 120.236 120.500 -0.438 0.000 2.083 91 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 91 R C 2.557 178.724 176.300 -0.221 0.000 1.137 91 R CA 1.489 57.411 56.100 -0.297 0.000 0.951 91 R CB -0.492 29.700 30.300 -0.180 0.000 0.851 91 R HN 0.213 nan 8.270 nan 0.000 0.434 92 R N 1.876 122.262 120.500 -0.190 0.000 2.081 92 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 92 R C 1.646 177.856 176.300 -0.150 0.000 1.131 92 R CA 1.753 57.750 56.100 -0.172 0.000 0.960 92 R CB -0.051 30.180 30.300 -0.115 0.000 0.856 92 R HN 0.207 nan 8.270 nan 0.000 0.436 93 K N 0.038 120.374 120.400 -0.108 0.000 2.062 93 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 93 K C 2.231 178.802 176.600 -0.049 0.000 1.051 93 K CA 1.327 57.591 56.287 -0.039 0.000 0.941 93 K CB -0.118 32.423 32.500 0.069 0.000 0.719 93 K HN 0.289 nan 8.250 nan 0.000 0.440 94 Q N 0.668 120.399 119.800 -0.114 0.000 2.096 94 Q HA -0.060 4.280 4.340 -0.000 0.000 0.197 94 Q C 1.056 177.023 176.000 -0.054 0.000 0.964 94 Q CA 1.113 56.846 55.803 -0.116 0.000 0.838 94 Q CB 0.310 28.861 28.738 -0.312 0.000 0.906 94 Q HN 0.234 nan 8.270 nan 0.000 0.444 95 N N -1.130 117.513 118.700 -0.095 0.000 2.254 95 N HA 0.079 4.819 4.740 -0.000 0.000 0.190 95 N C 0.698 176.027 175.510 -0.302 0.000 1.107 95 N CA 0.347 53.391 53.050 -0.011 0.000 0.869 95 N CB 0.679 39.203 38.487 0.063 0.000 0.983 95 N HN 0.246 nan 8.380 nan 0.000 0.487 96 C N -0.502 118.619 119.300 -0.298 0.000 2.646 96 C HA 0.192 4.652 4.460 -0.000 0.000 0.428 96 C C 1.857 176.730 174.990 -0.195 0.000 1.492 96 C CA -0.202 58.599 59.018 -0.361 0.000 2.538 96 C CB -0.162 27.307 27.740 -0.452 0.000 2.609 96 C HN 0.190 nan 8.230 nan 0.000 0.594 97 D N 2.409 122.731 120.400 -0.131 0.000 2.221 97 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 97 D C 2.104 178.386 176.300 -0.029 0.000 0.982 97 D CA 1.577 55.536 54.000 -0.069 0.000 0.857 97 D CB -0.398 40.378 40.800 -0.040 0.000 0.934 97 D HN 0.504 nan 8.370 nan 0.000 0.475 98 V N -2.397 117.513 119.914 -0.005 0.000 2.867 98 V HA 0.136 4.255 4.120 -0.000 0.000 0.260 98 V C 1.205 177.327 176.094 0.047 0.000 1.099 98 V CA 0.809 63.136 62.300 0.044 0.000 1.122 98 V CB -1.348 30.534 31.823 0.100 0.000 0.708 98 V HN 0.262 nan 8.190 nan 0.000 0.490 99 G N -0.295 108.513 108.800 0.013 0.000 2.712 99 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 99 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 99 G C -0.109 174.835 174.900 0.072 0.000 1.321 99 G CA 0.349 45.459 45.100 0.017 0.000 0.813 99 G HN 0.626 nan 8.290 nan 0.000 0.599 100 Q N -0.199 119.636 119.800 0.058 0.000 2.062 100 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 100 Q C 2.779 178.867 176.000 0.146 0.000 0.996 100 Q CA 3.608 59.474 55.803 0.106 0.000 0.859 100 Q CB -0.699 28.081 28.738 0.070 0.000 0.920 100 Q HN 0.870 nan 8.270 nan 0.000 0.415 101 T N -0.473 114.143 114.554 0.103 0.000 2.643 101 T HA -0.118 4.232 4.350 -0.000 0.000 0.264 101 T C 1.774 176.535 174.700 0.101 0.000 1.045 101 T CA 1.630 63.785 62.100 0.091 0.000 1.155 101 T CB -0.501 68.406 68.868 0.066 0.000 0.863 101 T HN 0.131 nan 8.240 nan 0.000 0.420 102 V N 0.413 120.391 119.914 0.107 0.000 2.515 102 V HA -0.135 3.985 4.120 -0.000 0.000 0.250 102 V C 2.034 178.207 176.094 0.132 0.000 1.058 102 V CA 1.349 63.712 62.300 0.106 0.000 1.064 102 V CB -0.742 31.141 31.823 0.100 0.000 0.675 102 V HN 0.491 nan 8.190 nan 0.000 0.461 103 Y N 0.292 120.620 120.300 0.047 0.000 2.207 103 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 103 Y C 1.982 177.925 175.900 0.073 0.000 1.156 103 Y CA 1.779 59.911 58.100 0.054 0.000 1.182 103 Y CB 0.035 38.519 38.460 0.039 0.000 0.979 103 Y HN 0.191 nan 8.280 nan 0.000 0.521 104 L N -2.018 119.210 121.223 0.009 0.000 2.638 104 L HA 0.243 4.583 4.340 -0.000 0.000 0.232 104 L C 2.334 179.205 176.870 0.001 0.000 1.099 104 L CA 0.556 55.367 54.840 -0.049 0.000 0.883 104 L CB -0.111 41.973 42.059 0.041 0.000 1.136 104 L HN 0.202 nan 8.230 nan 0.000 0.492 105 G N -0.281 108.540 108.800 0.035 0.000 2.453 105 G HA2 0.044 4.004 3.960 -0.000 0.000 0.215 105 G HA3 0.044 4.004 3.960 -0.000 0.000 0.215 105 G C 0.906 175.836 174.900 0.051 0.000 1.147 105 G CA 0.093 45.220 45.100 0.045 0.000 0.802 105 G HN -0.059 nan 8.290 nan 0.000 0.535 106 M N 0.417 120.051 119.600 0.056 0.000 2.494 106 M HA 0.399 4.879 4.480 -0.000 0.000 0.300 106 M C -2.468 173.893 176.300 0.103 0.000 1.189 106 M CA -2.240 53.111 55.300 0.085 0.000 0.982 106 M CB 1.016 33.675 32.600 0.099 0.000 1.534 106 M HN -0.202 nan 8.290 nan 0.000 0.488 107 P HA 0.136 nan 4.420 nan 0.000 0.276 107 P C 0.308 177.768 177.300 0.267 0.000 1.244 107 P CA -0.246 62.986 63.100 0.219 0.000 0.801 107 P CB 0.509 32.387 31.700 0.297 0.000 1.006 108 Y N 1.673 122.025 120.300 0.087 0.000 2.014 108 Y HA -0.340 4.210 4.550 -0.000 0.000 0.272 108 Y C 1.804 177.829 175.900 0.209 0.000 1.164 108 Y CA 1.803 59.941 58.100 0.063 0.000 1.114 108 Y CB -1.052 37.354 38.460 -0.090 0.000 0.961 108 Y HN 0.360 nan 8.280 nan 0.000 0.489 109 Y N -0.036 120.476 120.300 0.353 0.000 2.509 109 Y HA -0.051 4.499 4.550 -0.000 0.000 0.293 109 Y C 2.519 178.728 175.900 0.515 0.000 1.133 109 Y CA 0.301 58.535 58.100 0.223 0.000 1.283 109 Y CB -0.439 37.960 38.460 -0.101 0.000 1.001 109 Y HN 0.328 nan 8.280 nan 0.000 0.555 110 G N 0.038 109.227 108.800 0.648 0.000 2.408 110 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 110 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 110 G C 1.691 176.805 174.900 0.356 0.000 1.150 110 G CA 0.447 45.840 45.100 0.490 0.000 0.776 110 G HN 0.296 nan 8.290 nan 0.000 0.542 111 R N -0.973 119.717 120.500 0.316 0.000 2.090 111 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 111 R C 2.354 178.820 176.300 0.277 0.000 1.110 111 R CA 1.072 57.308 56.100 0.228 0.000 0.973 111 R CB -0.316 30.068 30.300 0.141 0.000 0.869 111 R HN 0.446 nan 8.270 nan 0.000 0.440 112 W N 0.936 122.311 121.300 0.125 0.000 2.335 112 W HA -0.172 4.488 4.660 -0.000 0.000 0.311 112 W C 2.059 178.749 176.519 0.285 0.000 1.213 112 W CA 0.769 58.230 57.345 0.194 0.000 1.274 112 W CB -0.710 28.929 29.460 0.297 0.000 1.148 112 W HN 0.074 nan 8.180 nan 0.000 0.498 113 L N -0.027 121.541 121.223 0.575 0.000 2.027 113 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 113 L C 2.137 179.166 176.870 0.265 0.000 1.074 113 L CA 1.848 56.934 54.840 0.410 0.000 0.745 113 L CB -1.206 41.083 42.059 0.383 0.000 0.898 113 L HN -0.016 nan 8.230 nan 0.000 0.433 114 L N -0.982 120.377 121.223 0.225 0.000 2.079 114 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 114 L C 2.256 179.221 176.870 0.158 0.000 1.081 114 L CA 1.835 56.767 54.840 0.153 0.000 0.752 114 L CB -0.940 41.198 42.059 0.131 0.000 0.896 114 L HN 0.307 nan 8.230 nan 0.000 0.433 115 T N -0.557 114.120 114.554 0.206 0.000 2.951 115 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 115 T C 1.974 176.845 174.700 0.286 0.000 1.073 115 T CA 0.975 63.216 62.100 0.236 0.000 1.134 115 T CB -0.089 68.911 68.868 0.219 0.000 0.884 115 T HN 0.428 nan 8.240 nan 0.000 0.479 116 A N 1.519 124.513 122.820 0.289 0.000 1.898 116 A HA 0.237 4.557 4.320 -0.000 0.000 0.216 116 A C 2.627 180.209 177.584 -0.004 0.000 1.181 116 A CA 1.598 53.716 52.037 0.136 0.000 0.620 116 A CB -0.998 18.134 19.000 0.221 0.000 0.819 116 A HN 0.487 nan 8.150 nan 0.000 0.442 117 A N -0.307 122.550 122.820 0.062 0.000 1.930 117 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 117 A C 2.173 179.763 177.584 0.010 0.000 1.175 117 A CA 1.982 54.036 52.037 0.029 0.000 0.627 117 A CB -0.418 18.613 19.000 0.051 0.000 0.815 117 A HN 0.447 nan 8.150 nan 0.000 0.443 118 R N -0.322 120.202 120.500 0.040 0.000 2.073 118 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 118 R C 1.788 178.094 176.300 0.010 0.000 1.134 118 R CA 1.748 57.871 56.100 0.039 0.000 0.952 118 R CB -0.758 29.591 30.300 0.083 0.000 0.850 118 R HN 0.451 nan 8.270 nan 0.000 0.433 119 I N 0.269 120.818 120.570 -0.036 0.000 2.361 119 I HA -0.175 3.994 4.170 -0.000 0.000 0.251 119 I C 1.597 177.683 176.117 -0.053 0.000 1.133 119 I CA 1.316 62.559 61.300 -0.095 0.000 1.413 119 I CB -0.083 37.643 38.000 -0.456 0.000 1.073 119 I HN 0.228 nan 8.210 nan 0.000 0.424 120 L N -1.103 120.085 121.223 -0.060 0.000 2.083 120 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 120 L C 2.423 179.313 176.870 0.034 0.000 1.083 120 L CA 0.995 55.860 54.840 0.043 0.000 0.752 120 L CB -0.755 41.300 42.059 -0.006 0.000 0.899 120 L HN 0.107 nan 8.230 nan 0.000 0.433 121 V N -0.841 119.063 119.914 -0.016 0.000 2.446 121 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 121 V C 2.018 178.075 176.094 -0.063 0.000 1.039 121 V CA 1.441 63.715 62.300 -0.044 0.000 1.045 121 V CB -0.383 31.411 31.823 -0.048 0.000 0.681 121 V HN 0.355 nan 8.190 nan 0.000 0.459 122 D N 0.400 120.773 120.400 -0.044 0.000 2.178 122 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 122 D C 1.898 178.138 176.300 -0.100 0.000 0.980 122 D CA 1.168 55.139 54.000 -0.049 0.000 0.842 122 D CB -0.079 40.716 40.800 -0.008 0.000 0.948 122 D HN 0.380 nan 8.370 nan 0.000 0.472 123 K N 0.309 120.621 120.400 -0.146 0.000 2.410 123 K HA 0.101 4.421 4.320 -0.000 0.000 0.200 123 K C -0.018 176.225 176.600 -0.595 0.000 1.023 123 K CA -0.051 56.034 56.287 -0.336 0.000 1.149 123 K CB 0.406 32.721 32.500 -0.307 0.000 0.859 123 K HN 0.040 nan 8.250 nan 0.000 0.514 124 Q N -1.148 118.447 119.800 -0.342 0.000 2.481 124 Q HA -0.223 4.117 4.340 -0.000 0.000 0.272 124 Q C 0.116 175.939 176.000 -0.296 0.000 1.157 124 Q CA 0.369 56.003 55.803 -0.281 0.000 0.935 124 Q CB -1.524 27.070 28.738 -0.241 0.000 1.338 124 Q HN 0.304 nan 8.270 nan 0.000 0.494 125 F N -0.652 119.256 119.950 -0.070 0.000 2.367 125 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 125 F C 1.418 177.178 175.800 -0.067 0.000 1.094 125 F CA 0.937 58.893 58.000 -0.073 0.000 1.409 125 F CB 0.523 39.466 39.000 -0.094 0.000 1.064 125 F HN 0.167 nan 8.300 nan 0.000 0.528 126 V N -3.130 116.828 119.914 0.073 0.000 3.049 126 V HA 0.679 4.799 4.120 -0.000 0.000 0.309 126 V C -0.173 175.902 176.094 -0.031 0.000 1.148 126 V CA -0.810 61.500 62.300 0.017 0.000 0.990 126 V CB 1.219 33.047 31.823 0.010 0.000 1.039 126 V HN 0.053 nan 8.190 nan 0.000 0.430 127 T N 0.801 115.327 114.554 -0.046 0.000 2.874 127 T HA 0.461 4.811 4.350 -0.000 0.000 0.281 127 T C 0.864 175.497 174.700 -0.111 0.000 0.994 127 T CA 0.102 62.158 62.100 -0.072 0.000 1.015 127 T CB 1.432 70.263 68.868 -0.062 0.000 1.028 127 T HN 1.023 nan 8.240 nan 0.000 0.523 128 L N 1.306 122.433 121.223 -0.159 0.000 2.131 128 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 128 L C 2.569 179.197 176.870 -0.402 0.000 1.092 128 L CA 1.967 56.625 54.840 -0.304 0.000 0.759 128 L CB -1.405 40.456 42.059 -0.331 0.000 0.903 128 L HN 0.964 nan 8.230 nan 0.000 0.435 129 T N -0.630 113.796 114.554 -0.213 0.000 2.746 129 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 129 T C 1.691 176.361 174.700 -0.051 0.000 1.039 129 T CA 1.741 63.780 62.100 -0.102 0.000 1.142 129 T CB -0.192 68.653 68.868 -0.037 0.000 0.866 129 T HN 0.467 nan 8.240 nan 0.000 0.444 130 E N 0.387 120.554 120.200 -0.056 0.000 2.110 130 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 130 E C 2.110 178.702 176.600 -0.014 0.000 0.988 130 E CA 0.702 57.088 56.400 -0.023 0.000 0.804 130 E CB -0.197 29.489 29.700 -0.022 0.000 0.745 130 E HN 0.225 nan 8.360 nan 0.000 0.458 131 L N 0.489 121.682 121.223 -0.049 0.000 2.027 131 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 131 L C 1.926 178.842 176.870 0.076 0.000 1.074 131 L CA 1.952 56.784 54.840 -0.013 0.000 0.745 131 L CB -0.497 41.531 42.059 -0.051 0.000 0.898 131 L HN 0.162 nan 8.230 nan 0.000 0.433 132 H N -0.918 118.149 119.070 -0.004 0.000 2.353 132 H HA -0.130 4.426 4.556 0.000 0.000 0.300 132 H C 1.835 177.159 175.328 -0.006 0.000 1.090 132 H CA 1.103 57.147 56.048 -0.006 0.000 1.327 132 H CB 0.091 29.850 29.762 -0.005 0.000 1.383 132 H HN 0.402 nan 8.280 nan 0.000 0.508 133 N N 0.777 119.552 118.700 0.125 0.000 2.166 133 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 133 N C 1.880 177.416 175.510 0.044 0.000 1.019 133 N CA 0.975 54.064 53.050 0.064 0.000 0.856 133 N CB -0.170 38.341 38.487 0.040 0.000 0.993 133 N HN 0.201 nan 8.380 nan 0.000 0.426 134 K N 1.252 121.677 120.400 0.042 0.000 2.097 134 K HA 0.105 4.425 4.320 -0.000 0.000 0.205 134 K C 1.849 178.466 176.600 0.028 0.000 1.050 134 K CA 0.740 57.044 56.287 0.029 0.000 0.938 134 K CB -0.368 32.146 32.500 0.024 0.000 0.718 134 K HN 0.158 nan 8.250 nan 0.000 0.442 135 I N -0.214 120.378 120.570 0.038 0.000 2.226 135 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 135 I C 1.959 178.081 176.117 0.007 0.000 1.100 135 I CA 0.798 62.110 61.300 0.020 0.000 1.374 135 I CB -0.150 37.866 38.000 0.026 0.000 1.057 135 I HN -0.065 nan 8.210 nan 0.000 0.413 136 V N 0.692 120.614 119.914 0.013 0.000 2.343 136 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 136 V C 2.491 178.588 176.094 0.005 0.000 1.051 136 V CA 2.126 64.428 62.300 0.004 0.000 1.036 136 V CB -0.614 31.214 31.823 0.008 0.000 0.654 136 V HN 0.496 nan 8.190 nan 0.000 0.451 137 E N -0.439 119.768 120.200 0.012 0.000 2.085 137 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 137 E C 2.312 178.919 176.600 0.011 0.000 0.994 137 E CA 1.494 57.901 56.400 0.012 0.000 0.801 137 E CB -0.053 29.656 29.700 0.014 0.000 0.743 137 E HN 0.375 nan 8.360 nan 0.000 0.453 138 M N 0.308 119.915 119.600 0.011 0.000 2.117 138 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 138 M C 2.246 178.548 176.300 0.004 0.000 1.065 138 M CA 1.512 56.819 55.300 0.012 0.000 1.114 138 M CB -1.010 31.595 32.600 0.007 0.000 1.361 138 M HN 0.093 nan 8.290 nan 0.000 0.408 139 R N 0.117 120.614 120.500 -0.005 0.000 2.096 139 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 139 R C 2.119 178.417 176.300 -0.003 0.000 1.127 139 R CA 1.275 57.369 56.100 -0.010 0.000 0.968 139 R CB -0.258 30.032 30.300 -0.017 0.000 0.861 139 R HN 0.544 nan 8.270 nan 0.000 0.440 140 E N 0.105 120.306 120.200 0.000 0.000 2.106 140 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 140 E C 2.056 178.660 176.600 0.007 0.000 0.984 140 E CA 0.614 57.015 56.400 0.003 0.000 0.806 140 E CB -0.043 29.659 29.700 0.003 0.000 0.750 140 E HN 0.224 nan 8.360 nan 0.000 0.458 141 R N 0.772 121.278 120.500 0.010 0.000 2.081 141 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 141 R C 2.256 178.566 176.300 0.017 0.000 1.131 141 R CA 1.090 57.200 56.100 0.015 0.000 0.960 141 R CB -0.078 30.235 30.300 0.021 0.000 0.856 141 R HN 0.028 nan 8.270 nan 0.000 0.436 142 V N 0.640 120.564 119.914 0.016 0.000 2.307 142 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 142 V C 2.407 178.507 176.094 0.011 0.000 1.045 142 V CA 1.887 64.197 62.300 0.016 0.000 1.024 142 V CB -0.617 31.212 31.823 0.010 0.000 0.651 142 V HN 0.520 nan 8.190 nan 0.000 0.449 143 A N 0.581 123.405 122.820 0.005 0.000 1.972 143 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 143 A C 2.388 179.975 177.584 0.005 0.000 1.169 143 A CA 2.148 54.187 52.037 0.003 0.000 0.635 143 A CB -0.617 18.383 19.000 -0.000 0.000 0.810 143 A HN 0.696 nan 8.150 nan 0.000 0.446 144 S N -1.860 113.844 115.700 0.007 0.000 2.593 144 S HA 0.371 4.841 4.470 -0.000 0.000 0.217 144 S C 1.334 175.939 174.600 0.009 0.000 0.966 144 S CA 1.022 59.226 58.200 0.007 0.000 0.914 144 S CB -0.393 62.811 63.200 0.007 0.000 0.776 144 S HN 1.950 nan 8.310 nan 0.000 0.523 145 G N 1.264 110.071 108.800 0.011 0.000 2.143 145 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 145 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 145 G C 0.405 175.313 174.900 0.014 0.000 0.991 145 G CA 0.386 45.493 45.100 0.012 0.000 0.689 145 G HN 0.611 nan 8.290 nan 0.000 0.522 146 Q N -0.158 119.651 119.800 0.015 0.000 2.320 146 Q HA 0.436 4.776 4.340 -0.000 0.000 0.201 146 Q C 1.507 177.519 176.000 0.021 0.000 0.910 146 Q CA 0.306 56.119 55.803 0.016 0.000 0.946 146 Q CB 0.583 29.329 28.738 0.014 0.000 1.062 146 Q HN 1.699 nan 8.270 nan 0.000 0.503 147 G N 1.530 110.346 108.800 0.027 0.000 2.829 147 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.628 147 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.628 147 G C -1.220 173.712 174.900 0.052 0.000 1.412 147 G CA -0.689 44.433 45.100 0.037 0.000 0.864 147 G HN 0.185 nan 8.290 nan 0.000 0.544 148 L N 1.549 122.820 121.223 0.079 0.000 2.529 148 L HA 0.646 4.986 4.340 -0.000 0.000 0.258 148 L C 1.162 178.115 176.870 0.138 0.000 1.032 148 L CA 1.696 56.610 54.840 0.123 0.000 0.899 148 L CB 0.844 43.000 42.059 0.162 0.000 1.174 148 L HN 2.806 nan 8.230 nan 0.000 0.458 149 G N 3.188 112.022 108.800 0.058 0.000 2.627 149 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.312 149 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.312 149 G C 0.628 175.459 174.900 -0.115 0.000 1.299 149 G CA 0.710 45.787 45.100 -0.038 0.000 0.989 149 G HN 0.897 nan 8.290 nan 0.000 0.547 150 E N 0.009 120.025 120.200 -0.306 0.000 2.502 150 E HA 0.117 4.467 4.350 -0.000 0.000 0.194 150 E C 1.710 178.157 176.600 -0.254 0.000 1.062 150 E CA 0.996 57.230 56.400 -0.277 0.000 0.867 150 E CB -0.046 29.474 29.700 -0.300 0.000 0.888 150 E HN 0.678 nan 8.360 nan 0.000 0.510 151 Y N 0.928 121.252 120.300 0.040 0.000 2.314 151 Y HA 0.217 4.767 4.550 0.000 0.000 0.294 151 Y C 0.868 176.788 175.900 0.032 0.000 1.119 151 Y CA 0.199 58.326 58.100 0.045 0.000 1.179 151 Y CB 0.318 38.808 38.460 0.050 0.000 1.025 151 Y HN 0.069 nan 8.280 nan 0.000 0.541 152 L N 1.793 123.113 121.223 0.161 0.000 2.516 152 L HA 0.528 4.868 4.340 -0.000 0.000 0.267 152 L C -2.980 173.924 176.870 0.057 0.000 0.957 152 L CA -2.211 52.688 54.840 0.099 0.000 0.860 152 L CB 1.805 43.923 42.059 0.099 0.000 1.265 152 L HN -0.276 nan 8.230 nan 0.000 0.403 153 P HA 0.402 nan 4.420 nan 0.000 0.276 153 P C -2.637 174.676 177.300 0.023 0.000 1.244 153 P CA -1.179 61.934 63.100 0.023 0.000 0.801 153 P CB 0.034 31.743 31.700 0.016 0.000 1.006 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.109 63.100 0.016 0.000 0.800 154 P CB 0.000 31.707 31.700 0.012 0.000 0.726