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 1mz0_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIY IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVRVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.293 176.300 -0.012 0.000 1.140 0 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 0 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 1 V N 2.032 121.933 119.914 -0.022 0.000 2.686 1 V HA 0.578 4.697 4.120 -0.001 0.000 0.306 1 V C -0.887 175.177 176.094 -0.050 0.000 1.065 1 V CA -0.624 61.672 62.300 -0.007 0.000 0.894 1 V CB 2.039 33.868 31.823 0.010 0.000 1.004 1 V HN 0.772 nan 8.190 nan 0.000 0.424 2 L N 3.400 124.571 121.223 -0.087 0.000 2.375 2 L HA 0.597 4.936 4.340 -0.001 0.000 0.271 2 L C 0.868 177.669 176.870 -0.114 0.000 1.107 2 L CA 0.571 55.236 54.840 -0.292 0.000 0.806 2 L CB 1.784 43.270 42.059 -0.955 0.000 1.146 2 L HN 0.904 nan 8.230 nan 0.000 0.447 3 S N 0.198 115.826 115.700 -0.119 0.000 2.632 3 S HA 0.199 4.669 4.470 -0.001 0.000 0.267 3 S C 0.910 175.568 174.600 0.097 0.000 1.276 3 S CA -0.355 57.850 58.200 0.008 0.000 0.998 3 S CB 1.061 64.252 63.200 -0.016 0.000 0.953 3 S HN 0.623 nan 8.310 nan 0.000 0.547 4 E N 1.604 121.902 120.200 0.165 0.000 2.110 4 E HA -0.027 4.322 4.350 -0.001 0.000 0.193 4 E C 1.984 178.680 176.600 0.161 0.000 0.988 4 E CA 1.873 58.408 56.400 0.225 0.000 0.804 4 E CB -1.146 28.639 29.700 0.142 0.000 0.745 4 E HN 0.852 nan 8.360 nan 0.000 0.458 5 G N 0.254 109.098 108.800 0.075 0.000 2.422 5 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 5 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 5 G C 1.419 176.331 174.900 0.019 0.000 1.146 5 G CA 0.876 45.999 45.100 0.039 0.000 0.769 5 G HN 0.380 nan 8.290 nan 0.000 0.547 6 E N -0.476 119.698 120.200 -0.043 0.000 2.072 6 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 6 E C 2.203 178.743 176.600 -0.100 0.000 0.985 6 E CA 0.613 56.933 56.400 -0.133 0.000 0.801 6 E CB -0.200 29.336 29.700 -0.273 0.000 0.750 6 E HN 0.707 nan 8.360 nan 0.000 0.452 7 W N 1.432 122.741 121.300 0.015 0.000 2.363 7 W HA -0.172 4.488 4.660 -0.001 0.000 0.296 7 W C 2.550 179.092 176.519 0.039 0.000 1.212 7 W CA 0.261 57.618 57.345 0.020 0.000 1.260 7 W CB 0.075 29.543 29.460 0.013 0.000 1.131 7 W HN 0.057 nan 8.180 nan 0.000 0.530 8 Q N 0.267 120.223 119.800 0.260 0.000 2.124 8 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 8 Q C 2.194 178.300 176.000 0.176 0.000 0.977 8 Q CA 1.365 57.279 55.803 0.185 0.000 0.850 8 Q CB -0.930 27.877 28.738 0.114 0.000 0.901 8 Q HN 0.458 nan 8.270 nan 0.000 0.429 9 L N -0.415 120.885 121.223 0.129 0.000 2.093 9 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 9 L C 2.417 179.409 176.870 0.204 0.000 1.085 9 L CA 0.630 55.547 54.840 0.130 0.000 0.755 9 L CB -0.476 41.612 42.059 0.049 0.000 0.904 9 L HN 0.018 nan 8.230 nan 0.000 0.435 10 V N 0.173 120.203 119.914 0.193 0.000 2.307 10 V HA -0.270 3.849 4.120 -0.001 0.000 0.245 10 V C 2.313 178.576 176.094 0.282 0.000 1.045 10 V CA 1.631 64.072 62.300 0.234 0.000 1.024 10 V CB -0.326 31.627 31.823 0.216 0.000 0.651 10 V HN 0.349 nan 8.190 nan 0.000 0.449 11 L N -0.717 120.672 121.223 0.277 0.000 2.291 11 L HA -0.138 4.201 4.340 -0.001 0.000 0.214 11 L C 2.524 179.538 176.870 0.239 0.000 1.120 11 L CA 1.315 56.307 54.840 0.253 0.000 0.799 11 L CB -0.786 41.389 42.059 0.193 0.000 0.925 11 L HN 0.498 nan 8.230 nan 0.000 0.446 12 H N -0.425 118.730 119.070 0.142 0.000 2.326 12 H HA -0.140 4.415 4.556 -0.002 0.000 0.301 12 H C 2.247 177.611 175.328 0.061 0.000 1.081 12 H CA 1.927 58.029 56.048 0.091 0.000 1.334 12 H CB 0.387 30.196 29.762 0.079 0.000 1.385 12 H HN 0.182 nan 8.280 nan 0.000 0.504 13 V N 0.962 120.933 119.914 0.094 0.000 2.591 13 V HA -0.147 3.972 4.120 -0.001 0.000 0.249 13 V C 2.198 178.198 176.094 -0.156 0.000 1.053 13 V CA 1.220 63.484 62.300 -0.061 0.000 1.068 13 V CB -0.711 31.200 31.823 0.145 0.000 0.689 13 V HN 0.567 nan 8.190 nan 0.000 0.462 14 W N 0.481 121.694 121.300 -0.145 0.000 2.374 14 W HA -0.153 4.506 4.660 -0.001 0.000 0.288 14 W C 2.229 178.620 176.519 -0.212 0.000 1.218 14 W CA 1.467 58.709 57.345 -0.171 0.000 1.245 14 W CB -0.195 29.221 29.460 -0.075 0.000 1.126 14 W HN 0.420 nan 8.180 nan 0.000 0.545 15 A N 0.781 123.538 122.820 -0.105 0.000 1.972 15 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 15 A C 1.955 179.355 177.584 -0.307 0.000 1.169 15 A CA 1.529 53.463 52.037 -0.172 0.000 0.635 15 A CB -0.512 18.412 19.000 -0.127 0.000 0.810 15 A HN 0.071 nan 8.150 nan 0.000 0.446 16 K N -0.294 119.854 120.400 -0.420 0.000 2.062 16 K HA 0.017 4.336 4.320 -0.001 0.000 0.205 16 K C 1.952 178.240 176.600 -0.520 0.000 1.051 16 K CA 1.154 57.178 56.287 -0.438 0.000 0.941 16 K CB -1.087 31.043 32.500 -0.617 0.000 0.719 16 K HN 0.333 nan 8.250 nan 0.000 0.440 17 V N 2.201 121.612 119.914 -0.839 0.000 2.332 17 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 17 V C 1.965 177.524 176.094 -0.892 0.000 1.055 17 V CA 1.722 63.271 62.300 -1.251 0.000 1.038 17 V CB -0.501 30.371 31.823 -1.586 0.000 0.651 17 V HN 0.388 nan 8.190 nan 0.000 0.450 18 E N 0.062 119.842 120.200 -0.700 0.000 2.401 18 E HA -0.112 4.237 4.350 -0.001 0.000 0.199 18 E C 2.126 178.591 176.600 -0.226 0.000 1.023 18 E CA 0.842 56.998 56.400 -0.407 0.000 0.859 18 E CB -0.204 29.331 29.700 -0.276 0.000 0.780 18 E HN 0.640 nan 8.360 nan 0.000 0.523 19 A N 1.299 123.999 122.820 -0.200 0.000 2.119 19 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 19 A C 0.910 178.468 177.584 -0.045 0.000 1.153 19 A CA 0.940 52.922 52.037 -0.092 0.000 0.692 19 A CB 0.312 19.277 19.000 -0.058 0.000 0.799 19 A HN 0.112 nan 8.150 nan 0.000 0.458 20 D N -1.494 118.886 120.400 -0.034 0.000 2.823 20 D HA 0.282 4.921 4.640 -0.001 0.000 0.255 20 D C 0.637 176.982 176.300 0.076 0.000 1.257 20 D CA -0.235 53.791 54.000 0.044 0.000 0.803 20 D CB 0.192 41.050 40.800 0.097 0.000 1.384 20 D HN -0.138 nan 8.370 nan 0.000 0.541 21 V N 1.594 121.483 119.914 -0.041 0.000 2.287 21 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 21 V C 2.619 178.715 176.094 0.002 0.000 1.053 21 V CA 2.330 64.589 62.300 -0.067 0.000 1.027 21 V CB -0.758 31.026 31.823 -0.064 0.000 0.646 21 V HN 0.579 nan 8.190 nan 0.000 0.447 22 A N 0.490 123.316 122.820 0.010 0.000 1.908 22 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 22 A C 2.428 180.014 177.584 0.005 0.000 1.181 22 A CA 2.114 54.159 52.037 0.013 0.000 0.627 22 A CB -1.300 17.706 19.000 0.010 0.000 0.818 22 A HN 0.546 nan 8.150 nan 0.000 0.445 23 G N -1.444 107.356 108.800 -0.000 0.000 2.418 23 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 23 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 23 G C 1.384 176.222 174.900 -0.104 0.000 1.158 23 G CA 1.292 46.357 45.100 -0.059 0.000 0.771 23 G HN 0.690 nan 8.290 nan 0.000 0.545 24 H N 0.123 119.131 119.070 -0.105 0.000 2.389 24 H HA 0.055 4.610 4.556 -0.002 0.000 0.299 24 H C 2.806 178.057 175.328 -0.127 0.000 1.081 24 H CA 1.242 57.215 56.048 -0.125 0.000 1.345 24 H CB -0.285 29.369 29.762 -0.181 0.000 1.393 24 H HN 0.350 nan 8.280 nan 0.000 0.520 25 G N 0.118 108.917 108.800 -0.002 0.000 2.418 25 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 25 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 25 G C 1.461 176.317 174.900 -0.074 0.000 1.158 25 G CA 0.676 45.726 45.100 -0.084 0.000 0.771 25 G HN 0.405 nan 8.290 nan 0.000 0.545 26 Q N 0.043 119.832 119.800 -0.018 0.000 2.050 26 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 26 Q C 2.276 178.258 176.000 -0.030 0.000 0.980 26 Q CA 1.377 57.182 55.803 0.003 0.000 0.840 26 Q CB -0.117 28.608 28.738 -0.022 0.000 0.898 26 Q HN 0.313 nan 8.270 nan 0.000 0.424 27 D N 0.613 120.970 120.400 -0.070 0.000 2.123 27 D HA -0.136 4.504 4.640 -0.001 0.000 0.196 27 D C 1.802 178.062 176.300 -0.068 0.000 0.992 27 D CA 0.991 54.946 54.000 -0.075 0.000 0.833 27 D CB -0.137 40.593 40.800 -0.117 0.000 0.954 27 D HN 0.234 nan 8.370 nan 0.000 0.455 28 I N -0.159 120.353 120.570 -0.097 0.000 2.252 28 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 28 I C 2.095 178.090 176.117 -0.204 0.000 1.102 28 I CA 0.870 62.090 61.300 -0.134 0.000 1.385 28 I CB -0.163 37.731 38.000 -0.176 0.000 1.064 28 I HN -0.010 nan 8.210 nan 0.000 0.414 29 Y N 0.761 120.890 120.300 -0.286 0.000 2.181 29 Y HA -0.186 4.363 4.550 -0.002 0.000 0.288 29 Y C 2.414 177.976 175.900 -0.564 0.000 1.146 29 Y CA 1.229 58.977 58.100 -0.587 0.000 1.164 29 Y CB -0.554 37.600 38.460 -0.510 0.000 0.982 29 Y HN 0.073 nan 8.280 nan 0.000 0.515 30 I N -0.688 119.836 120.570 -0.077 0.000 2.226 30 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 30 I C 2.558 178.636 176.117 -0.065 0.000 1.100 30 I CA 1.436 62.719 61.300 -0.028 0.000 1.374 30 I CB -0.254 37.736 38.000 -0.016 0.000 1.057 30 I HN 0.038 nan 8.210 nan 0.000 0.413 31 R N 1.252 121.694 120.500 -0.098 0.000 2.073 31 R HA -0.182 4.157 4.340 -0.001 0.000 0.234 31 R C 2.141 178.365 176.300 -0.128 0.000 1.134 31 R CA 1.571 57.596 56.100 -0.125 0.000 0.952 31 R CB -0.829 29.401 30.300 -0.116 0.000 0.850 31 R HN 0.248 nan 8.270 nan 0.000 0.433 32 L N -0.297 120.836 121.223 -0.151 0.000 1.989 32 L HA -0.085 4.254 4.340 -0.001 0.000 0.211 32 L C 1.805 178.664 176.870 -0.018 0.000 1.071 32 L CA 1.849 56.626 54.840 -0.105 0.000 0.749 32 L CB -0.687 41.242 42.059 -0.216 0.000 0.890 32 L HN 0.151 nan 8.230 nan 0.000 0.431 33 F N 0.099 120.058 119.950 0.014 0.000 2.293 33 F HA -0.081 4.444 4.527 -0.002 0.000 0.300 33 F C 2.375 178.131 175.800 -0.073 0.000 1.086 33 F CA 0.996 58.979 58.000 -0.029 0.000 1.375 33 F CB -0.931 38.031 39.000 -0.064 0.000 1.045 33 F HN 0.130 nan 8.300 nan 0.000 0.516 34 K N -0.517 119.923 120.400 0.066 0.000 2.116 34 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 34 K C 2.159 178.680 176.600 -0.133 0.000 1.052 34 K CA 1.257 57.526 56.287 -0.031 0.000 0.952 34 K CB -0.214 32.253 32.500 -0.055 0.000 0.729 34 K HN 0.074 nan 8.250 nan 0.000 0.446 35 S N -0.130 115.435 115.700 -0.226 0.000 2.414 35 S HA -0.014 4.455 4.470 -0.001 0.000 0.227 35 S C 0.429 174.559 174.600 -0.784 0.000 1.022 35 S CA 0.635 58.538 58.200 -0.495 0.000 0.958 35 S CB 0.054 62.910 63.200 -0.573 0.000 0.797 35 S HN 0.302 nan 8.310 nan 0.000 0.493 36 H N -0.206 118.748 119.070 -0.193 0.000 2.488 36 H HA 0.267 4.822 4.556 -0.001 0.000 0.237 36 H C -2.390 172.894 175.328 -0.074 0.000 1.395 36 H CA -1.699 54.192 56.048 -0.261 0.000 1.491 36 H CB 0.805 30.229 29.762 -0.565 0.000 1.567 36 H HN 0.129 nan 8.280 nan 0.000 0.508 37 P HA -0.230 nan 4.420 nan 0.000 0.217 37 P C 1.797 179.138 177.300 0.069 0.000 1.148 37 P CA 1.320 64.453 63.100 0.054 0.000 0.834 37 P CB 0.417 32.123 31.700 0.010 0.000 0.783 38 E N -0.240 120.004 120.200 0.073 0.000 2.204 38 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 38 E C 1.491 178.142 176.600 0.085 0.000 0.990 38 E CA 2.110 58.572 56.400 0.103 0.000 0.821 38 E CB -1.695 28.107 29.700 0.171 0.000 0.750 38 E HN 0.332 nan 8.360 nan 0.000 0.477 39 T N -0.241 114.315 114.554 0.003 0.000 2.915 39 T HA -0.110 4.239 4.350 -0.001 0.000 0.269 39 T C 1.958 176.891 174.700 0.387 0.000 1.071 39 T CA 0.947 63.079 62.100 0.054 0.000 1.132 39 T CB -0.348 68.595 68.868 0.126 0.000 0.878 39 T HN 0.125 nan 8.240 nan 0.000 0.479 40 L N 1.624 122.977 121.223 0.218 0.000 2.131 40 L HA 0.070 4.409 4.340 -0.001 0.000 0.210 40 L C 2.321 179.253 176.870 0.103 0.000 1.092 40 L CA 1.580 56.353 54.840 -0.111 0.000 0.759 40 L CB -0.761 40.993 42.059 -0.510 0.000 0.903 40 L HN 0.309 nan 8.230 nan 0.000 0.435 41 E N -0.810 119.465 120.200 0.124 0.000 2.265 41 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 41 E C 1.634 178.320 176.600 0.144 0.000 0.996 41 E CA 0.522 56.995 56.400 0.120 0.000 0.832 41 E CB -0.005 29.767 29.700 0.121 0.000 0.756 41 E HN 0.364 nan 8.360 nan 0.000 0.491 42 K N 0.136 120.650 120.400 0.191 0.000 2.366 42 K HA 0.005 4.324 4.320 -0.001 0.000 0.198 42 K C 0.015 176.539 176.600 -0.126 0.000 1.044 42 K CA 0.444 56.758 56.287 0.045 0.000 0.973 42 K CB 0.084 32.607 32.500 0.037 0.000 0.767 42 K HN 0.072 nan 8.250 nan 0.000 0.475 43 F N 1.907 121.904 119.950 0.078 0.000 2.334 43 F HA 0.143 4.669 4.527 -0.001 0.000 0.365 43 F C 1.140 176.910 175.800 -0.051 0.000 1.124 43 F CA -0.646 57.378 58.000 0.040 0.000 1.166 43 F CB 0.807 39.921 39.000 0.191 0.000 1.355 43 F HN -0.117 nan 8.300 nan 0.000 0.532 44 D N 1.634 122.053 120.400 0.032 0.000 2.182 44 D HA -0.156 4.484 4.640 -0.001 0.000 0.201 44 D C 1.988 178.241 176.300 -0.078 0.000 0.986 44 D CA 1.294 55.284 54.000 -0.016 0.000 0.847 44 D CB 0.086 40.862 40.800 -0.040 0.000 0.942 44 D HN 0.534 nan 8.370 nan 0.000 0.467 45 R N -0.623 119.728 120.500 -0.248 0.000 2.236 45 R HA 0.003 4.342 4.340 -0.001 0.000 0.208 45 R C 0.997 177.011 176.300 -0.477 0.000 1.036 45 R CA 0.533 56.338 56.100 -0.492 0.000 1.001 45 R CB 0.134 29.910 30.300 -0.872 0.000 0.896 45 R HN 0.218 nan 8.270 nan 0.000 0.464 46 F N 0.030 120.052 119.950 0.119 0.000 2.767 46 F HA 0.162 4.688 4.527 -0.002 0.000 0.323 46 F C 1.511 177.195 175.800 -0.193 0.000 1.091 46 F CA -0.473 57.483 58.000 -0.075 0.000 1.192 46 F CB 0.128 38.956 39.000 -0.287 0.000 1.056 46 F HN -0.147 nan 8.300 nan 0.000 0.571 47 K N 1.045 121.503 120.400 0.096 0.000 2.519 47 K HA -0.178 4.141 4.320 -0.001 0.000 0.196 47 K C 1.420 178.021 176.600 0.002 0.000 1.041 47 K CA 1.775 58.066 56.287 0.006 0.000 0.954 47 K CB -0.773 31.759 32.500 0.052 0.000 0.774 47 K HN 0.443 nan 8.250 nan 0.000 0.480 48 H N 0.778 119.830 119.070 -0.031 0.000 2.544 48 H HA 0.157 4.712 4.556 -0.001 0.000 0.269 48 H C 0.497 175.806 175.328 -0.033 0.000 0.970 48 H CA -0.365 55.667 56.048 -0.027 0.000 1.219 48 H CB -0.477 29.275 29.762 -0.017 0.000 1.421 48 H HN 0.077 nan 8.280 nan 0.000 0.555 49 L N 2.163 123.039 121.223 -0.579 0.000 2.559 49 L HA -0.002 4.337 4.340 -0.001 0.000 0.274 49 L C 1.147 177.895 176.870 -0.204 0.000 1.205 49 L CA 0.303 54.902 54.840 -0.402 0.000 0.907 49 L CB 0.730 42.554 42.059 -0.391 0.000 1.153 49 L HN 0.179 nan 8.230 nan 0.000 0.490 50 K N 0.893 121.219 120.400 -0.124 0.000 2.335 50 K HA 0.094 4.413 4.320 -0.001 0.000 0.195 50 K C 0.575 177.138 176.600 -0.063 0.000 1.058 50 K CA 0.484 56.727 56.287 -0.075 0.000 0.988 50 K CB 0.547 33.023 32.500 -0.040 0.000 0.880 50 K HN 0.809 nan 8.250 nan 0.000 0.513 51 T N -2.708 111.808 114.554 -0.063 0.000 2.887 51 T HA 0.207 4.556 4.350 -0.001 0.000 0.292 51 T C 0.726 175.399 174.700 -0.044 0.000 1.087 51 T CA -0.904 61.169 62.100 -0.045 0.000 1.009 51 T CB 2.261 71.109 68.868 -0.033 0.000 1.203 51 T HN 0.034 nan 8.240 nan 0.000 0.518 52 E N 0.227 120.409 120.200 -0.030 0.000 2.153 52 E HA -0.110 4.239 4.350 -0.001 0.000 0.194 52 E C 2.200 178.782 176.600 -0.031 0.000 0.988 52 E CA 1.230 57.615 56.400 -0.024 0.000 0.811 52 E CB -0.453 29.235 29.700 -0.021 0.000 0.746 52 E HN 0.748 nan 8.360 nan 0.000 0.466 53 A N 1.341 124.143 122.820 -0.030 0.000 1.877 53 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 53 A C 1.912 179.477 177.584 -0.032 0.000 1.186 53 A CA 1.718 53.738 52.037 -0.028 0.000 0.620 53 A CB -0.504 18.483 19.000 -0.022 0.000 0.822 53 A HN 0.334 nan 8.150 nan 0.000 0.443 54 E N -0.676 119.500 120.200 -0.041 0.000 2.106 54 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 54 E C 2.074 178.633 176.600 -0.069 0.000 0.984 54 E CA 1.302 57.673 56.400 -0.049 0.000 0.806 54 E CB -0.295 29.366 29.700 -0.066 0.000 0.750 54 E HN 0.678 nan 8.360 nan 0.000 0.458 55 M N 0.718 120.272 119.600 -0.078 0.000 2.117 55 M HA -0.160 4.320 4.480 -0.001 0.000 0.262 55 M C 2.123 178.378 176.300 -0.075 0.000 1.065 55 M CA 1.492 56.737 55.300 -0.092 0.000 1.114 55 M CB -0.144 32.427 32.600 -0.048 0.000 1.361 55 M HN -0.071 nan 8.290 nan 0.000 0.408 56 K N 0.153 120.524 120.400 -0.049 0.000 2.211 56 K HA -0.047 4.272 4.320 -0.001 0.000 0.203 56 K C 1.853 178.432 176.600 -0.035 0.000 1.050 56 K CA 1.283 57.546 56.287 -0.040 0.000 0.945 56 K CB -0.150 32.330 32.500 -0.033 0.000 0.732 56 K HN 0.294 nan 8.250 nan 0.000 0.451 57 A N 0.836 123.637 122.820 -0.031 0.000 2.178 57 A HA 0.011 4.330 4.320 -0.001 0.000 0.211 57 A C 1.054 178.633 177.584 -0.008 0.000 1.157 57 A CA 0.064 52.092 52.037 -0.016 0.000 0.780 57 A CB 0.139 19.134 19.000 -0.009 0.000 0.828 57 A HN 0.129 nan 8.150 nan 0.000 0.476 58 S N 0.223 115.907 115.700 -0.026 0.000 2.443 58 S HA 0.159 4.628 4.470 -0.001 0.000 0.284 58 S C 1.005 175.603 174.600 -0.004 0.000 1.206 58 S CA -0.111 58.084 58.200 -0.008 0.000 1.074 58 S CB 0.542 63.707 63.200 -0.059 0.000 0.963 58 S HN 0.450 nan 8.310 nan 0.000 0.501 59 E N 3.848 124.070 120.200 0.037 0.000 2.106 59 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 59 E C 1.138 177.780 176.600 0.070 0.000 0.984 59 E CA 1.616 58.042 56.400 0.044 0.000 0.806 59 E CB -0.004 29.726 29.700 0.051 0.000 0.750 59 E HN 0.736 nan 8.360 nan 0.000 0.458 60 D N -0.239 120.242 120.400 0.134 0.000 2.144 60 D HA -0.143 4.496 4.640 -0.001 0.000 0.200 60 D C 1.894 178.289 176.300 0.158 0.000 0.978 60 D CA 0.637 54.785 54.000 0.247 0.000 0.833 60 D CB -0.190 40.871 40.800 0.435 0.000 0.961 60 D HN 0.195 nan 8.370 nan 0.000 0.470 61 L N 1.363 122.476 121.223 -0.183 0.000 2.093 61 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 61 L C 2.105 178.852 176.870 -0.205 0.000 1.085 61 L CA 1.667 56.095 54.840 -0.686 0.000 0.755 61 L CB -0.387 41.180 42.059 -0.819 0.000 0.904 61 L HN -0.151 nan 8.230 nan 0.000 0.435 62 K N -0.438 119.920 120.400 -0.070 0.000 2.026 62 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 62 K C 2.116 178.752 176.600 0.060 0.000 1.048 62 K CA 1.629 57.923 56.287 0.012 0.000 0.929 62 K CB -0.046 32.459 32.500 0.008 0.000 0.713 62 K HN 0.308 nan 8.250 nan 0.000 0.439 63 K N 0.176 120.621 120.400 0.076 0.000 2.097 63 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 63 K C 2.293 178.983 176.600 0.150 0.000 1.049 63 K CA 1.453 57.804 56.287 0.106 0.000 0.933 63 K CB -0.071 32.499 32.500 0.116 0.000 0.717 63 K HN 0.103 nan 8.250 nan 0.000 0.442 64 Q N 0.609 120.524 119.800 0.191 0.000 2.084 64 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 64 Q C 1.973 178.158 176.000 0.308 0.000 0.978 64 Q CA 1.975 57.948 55.803 0.284 0.000 0.844 64 Q CB -0.625 28.316 28.738 0.337 0.000 0.898 64 Q HN 0.347 nan 8.270 nan 0.000 0.426 65 G N -0.558 108.430 108.800 0.314 0.000 2.422 65 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 65 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 65 G C 1.433 176.371 174.900 0.064 0.000 1.146 65 G CA 1.014 46.200 45.100 0.143 0.000 0.769 65 G HN 0.311 nan 8.290 nan 0.000 0.547 66 V N 0.667 120.633 119.914 0.087 0.000 2.343 66 V HA -0.173 3.946 4.120 -0.001 0.000 0.247 66 V C 2.942 179.088 176.094 0.088 0.000 1.051 66 V CA 2.047 64.387 62.300 0.068 0.000 1.036 66 V CB -0.456 31.405 31.823 0.064 0.000 0.654 66 V HN 0.334 nan 8.190 nan 0.000 0.451 67 R N -0.453 120.119 120.500 0.119 0.000 2.081 67 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 67 R C 2.226 178.603 176.300 0.129 0.000 1.131 67 R CA 1.416 57.595 56.100 0.131 0.000 0.960 67 R CB -0.622 29.778 30.300 0.165 0.000 0.856 67 R HN 0.396 nan 8.270 nan 0.000 0.436 68 V N 1.527 121.521 119.914 0.134 0.000 2.261 68 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 68 V C 2.301 178.437 176.094 0.070 0.000 1.047 68 V CA 1.685 64.048 62.300 0.105 0.000 1.015 68 V CB -0.426 31.436 31.823 0.065 0.000 0.642 68 V HN 0.290 nan 8.190 nan 0.000 0.446 69 L N -0.370 120.899 121.223 0.076 0.000 2.141 69 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 69 L C 2.577 179.577 176.870 0.216 0.000 1.094 69 L CA 1.657 56.598 54.840 0.167 0.000 0.763 69 L CB -0.889 41.235 42.059 0.108 0.000 0.908 69 L HN 0.389 nan 8.230 nan 0.000 0.437 70 T N -0.096 114.539 114.554 0.134 0.000 2.777 70 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 70 T C 2.039 176.790 174.700 0.085 0.000 1.040 70 T CA 1.256 63.429 62.100 0.123 0.000 1.141 70 T CB -0.124 68.798 68.868 0.090 0.000 0.868 70 T HN 0.436 nan 8.240 nan 0.000 0.444 71 A N 1.290 124.148 122.820 0.063 0.000 1.902 71 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 71 A C 2.229 179.778 177.584 -0.058 0.000 1.181 71 A CA 1.212 53.263 52.037 0.024 0.000 0.623 71 A CB -0.783 18.245 19.000 0.048 0.000 0.818 71 A HN 0.400 nan 8.150 nan 0.000 0.443 72 L N 0.145 121.308 121.223 -0.100 0.000 2.056 72 L HA 0.015 4.354 4.340 -0.001 0.000 0.207 72 L C 2.369 179.006 176.870 -0.388 0.000 1.078 72 L CA 2.248 56.910 54.840 -0.297 0.000 0.749 72 L CB -1.063 40.812 42.059 -0.306 0.000 0.901 72 L HN 0.294 nan 8.230 nan 0.000 0.433 73 G N -1.024 107.650 108.800 -0.209 0.000 2.418 73 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 73 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 73 G C 1.605 176.380 174.900 -0.207 0.000 1.158 73 G CA 0.788 45.714 45.100 -0.290 0.000 0.771 73 G HN 0.627 nan 8.290 nan 0.000 0.545 74 A N 0.593 123.360 122.820 -0.088 0.000 1.933 74 A HA 0.065 4.384 4.320 -0.001 0.000 0.218 74 A C 2.395 179.925 177.584 -0.091 0.000 1.175 74 A CA 1.222 53.223 52.037 -0.060 0.000 0.628 74 A CB -0.309 18.682 19.000 -0.014 0.000 0.814 74 A HN 0.388 nan 8.150 nan 0.000 0.444 75 I N -0.397 120.098 120.570 -0.124 0.000 2.202 75 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 75 I C 2.342 178.396 176.117 -0.105 0.000 1.091 75 I CA 1.071 62.320 61.300 -0.084 0.000 1.368 75 I CB -0.306 37.606 38.000 -0.146 0.000 1.058 75 I HN 0.288 nan 8.210 nan 0.000 0.410 76 L N 0.449 121.528 121.223 -0.240 0.000 2.079 76 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 76 L C 2.332 179.038 176.870 -0.273 0.000 1.081 76 L CA 1.490 56.199 54.840 -0.217 0.000 0.752 76 L CB -0.593 41.205 42.059 -0.434 0.000 0.896 76 L HN 0.194 nan 8.230 nan 0.000 0.433 77 K N -0.254 120.001 120.400 -0.242 0.000 2.442 77 K HA -0.096 4.224 4.320 -0.001 0.000 0.198 77 K C 1.702 178.160 176.600 -0.237 0.000 1.042 77 K CA 0.516 56.682 56.287 -0.201 0.000 0.958 77 K CB 0.101 32.534 32.500 -0.111 0.000 0.766 77 K HN 0.115 nan 8.250 nan 0.000 0.474 78 K N 0.867 121.128 120.400 -0.231 0.000 2.459 78 K HA 0.014 4.333 4.320 -0.001 0.000 0.193 78 K C -0.025 176.358 176.600 -0.361 0.000 1.030 78 K CA 0.347 56.519 56.287 -0.191 0.000 1.026 78 K CB 0.147 32.613 32.500 -0.058 0.000 0.809 78 K HN 0.074 nan 8.250 nan 0.000 0.504 79 K N 0.040 119.958 120.400 -0.802 0.000 3.156 79 K HA -0.256 4.063 4.320 -0.001 0.000 0.266 79 K C 0.677 176.715 176.600 -0.936 0.000 0.966 79 K CA 0.295 55.542 56.287 -1.734 0.000 0.719 79 K CB -1.920 29.734 32.500 -1.411 0.000 1.333 79 K HN 0.493 nan 8.250 nan 0.000 0.468 80 G N -0.219 108.284 108.800 -0.494 0.000 2.234 80 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.235 80 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.235 80 G C -0.061 174.369 174.900 -0.783 0.000 0.997 80 G CA 0.181 45.030 45.100 -0.418 0.000 0.623 80 G HN 0.564 nan 8.290 nan 0.000 0.514 81 H N 1.548 120.392 119.070 -0.376 0.000 2.553 81 H HA 0.241 4.797 4.556 -0.001 0.000 0.222 81 H C 1.147 176.375 175.328 -0.167 0.000 1.779 81 H CA 0.638 56.533 56.048 -0.254 0.000 1.241 81 H CB -0.688 28.973 29.762 -0.168 0.000 1.647 81 H HN 0.838 nan 8.280 nan 0.000 0.523 82 H N -0.713 118.373 119.070 0.028 0.000 2.486 82 H HA 0.096 4.651 4.556 -0.002 0.000 0.284 82 H C 1.283 176.634 175.328 0.038 0.000 1.103 82 H CA -0.130 55.935 56.048 0.028 0.000 1.089 82 H CB 0.698 30.479 29.762 0.030 0.000 1.603 82 H HN 0.243 nan 8.280 nan 0.000 0.557 83 E N 2.646 122.969 120.200 0.204 0.000 2.070 83 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 83 E C 2.363 179.032 176.600 0.116 0.000 1.004 83 E CA 2.140 58.635 56.400 0.159 0.000 0.805 83 E CB -0.269 29.484 29.700 0.089 0.000 0.744 83 E HN 0.525 nan 8.360 nan 0.000 0.451 84 A N 0.204 123.079 122.820 0.092 0.000 1.902 84 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 84 A C 2.074 179.701 177.584 0.072 0.000 1.181 84 A CA 1.867 53.945 52.037 0.069 0.000 0.623 84 A CB -0.664 18.367 19.000 0.052 0.000 0.818 84 A HN 0.302 nan 8.150 nan 0.000 0.443 85 E N -0.541 119.711 120.200 0.085 0.000 2.150 85 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 85 E C 1.725 178.368 176.600 0.071 0.000 0.985 85 E CA 0.629 57.074 56.400 0.074 0.000 0.814 85 E CB -0.264 29.479 29.700 0.072 0.000 0.752 85 E HN 0.438 nan 8.360 nan 0.000 0.466 86 L N 0.797 122.063 121.223 0.072 0.000 2.156 86 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 86 L C 1.709 178.610 176.870 0.052 0.000 1.095 86 L CA 1.492 56.357 54.840 0.042 0.000 0.770 86 L CB -0.219 41.840 42.059 -0.000 0.000 0.914 86 L HN -0.007 nan 8.230 nan 0.000 0.439 87 K N -0.042 120.395 120.400 0.062 0.000 2.001 87 K HA -0.170 4.149 4.320 -0.001 0.000 0.214 87 K C -0.434 176.208 176.600 0.071 0.000 1.050 87 K CA 2.017 58.342 56.287 0.062 0.000 0.934 87 K CB -1.411 31.122 32.500 0.055 0.000 0.718 87 K HN 0.328 nan 8.250 nan 0.000 0.443 88 P HA -0.148 nan 4.420 nan 0.000 0.218 88 P C 1.476 178.850 177.300 0.124 0.000 1.149 88 P CA 1.355 64.505 63.100 0.084 0.000 0.817 88 P CB 0.008 31.755 31.700 0.079 0.000 0.785 89 L N -0.423 120.877 121.223 0.128 0.000 2.056 89 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 89 L C 2.836 179.828 176.870 0.203 0.000 1.078 89 L CA 1.586 56.523 54.840 0.162 0.000 0.749 89 L CB -1.133 40.972 42.059 0.078 0.000 0.901 89 L HN -0.056 nan 8.230 nan 0.000 0.433 90 A N -0.585 122.325 122.820 0.150 0.000 1.902 90 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 90 A C 2.242 179.962 177.584 0.227 0.000 1.181 90 A CA 1.847 54.027 52.037 0.238 0.000 0.623 90 A CB -0.578 18.521 19.000 0.165 0.000 0.818 90 A HN 0.490 nan 8.150 nan 0.000 0.443 91 Q N 0.341 120.215 119.800 0.124 0.000 2.084 91 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 91 Q C 2.270 178.257 176.000 -0.023 0.000 0.978 91 Q CA 2.407 58.233 55.803 0.038 0.000 0.844 91 Q CB -0.209 28.541 28.738 0.021 0.000 0.898 91 Q HN 0.782 nan 8.270 nan 0.000 0.426 92 S N -0.799 114.920 115.700 0.033 0.000 2.368 92 S HA -0.167 4.302 4.470 -0.001 0.000 0.224 92 S C 1.516 175.953 174.600 -0.271 0.000 1.029 92 S CA 1.276 59.393 58.200 -0.138 0.000 0.988 92 S CB -0.550 62.643 63.200 -0.012 0.000 0.838 92 S HN 0.525 nan 8.310 nan 0.000 0.462 93 H N 1.532 120.601 119.070 -0.001 0.000 2.495 93 H HA 0.452 5.007 4.556 -0.002 0.000 0.287 93 H C 2.291 177.503 175.328 -0.194 0.000 1.033 93 H CA 0.932 57.036 56.048 0.094 0.000 1.307 93 H CB -0.354 29.595 29.762 0.313 0.000 1.401 93 H HN 0.593 nan 8.280 nan 0.000 0.555 94 A N -0.537 122.105 122.820 -0.298 0.000 1.911 94 A HA -0.029 4.290 4.320 -0.001 0.000 0.212 94 A C 2.161 179.227 177.584 -0.863 0.000 1.189 94 A CA 1.462 52.925 52.037 -0.956 0.000 0.639 94 A CB -0.291 18.228 19.000 -0.801 0.000 0.839 94 A HN 0.366 nan 8.150 nan 0.000 0.449 95 T N -0.968 113.302 114.554 -0.475 0.000 3.010 95 T HA 0.055 4.404 4.350 -0.001 0.000 0.252 95 T C 1.941 176.437 174.700 -0.340 0.000 1.047 95 T CA 1.310 63.192 62.100 -0.364 0.000 1.140 95 T CB 0.094 68.825 68.868 -0.228 0.000 0.885 95 T HN 0.468 nan 8.240 nan 0.000 0.464 96 K N -0.043 120.112 120.400 -0.409 0.000 2.121 96 K HA 0.005 4.324 4.320 -0.001 0.000 0.203 96 K C 2.089 178.462 176.600 -0.379 0.000 1.041 96 K CA 0.501 56.534 56.287 -0.424 0.000 0.969 96 K CB 0.132 32.289 32.500 -0.571 0.000 0.799 96 K HN 0.280 nan 8.250 nan 0.000 0.456 97 H N 0.385 119.301 119.070 -0.257 0.000 2.497 97 H HA 0.076 4.631 4.556 -0.002 0.000 0.282 97 H C -0.089 175.099 175.328 -0.234 0.000 1.003 97 H CA 0.509 56.399 56.048 -0.264 0.000 1.307 97 H CB 0.338 29.874 29.762 -0.377 0.000 1.437 97 H HN -0.089 nan 8.280 nan 0.000 0.544 98 K N 0.662 120.909 120.400 -0.255 0.000 3.619 98 K HA -0.102 4.217 4.320 -0.001 0.000 0.275 98 K C -0.410 176.139 176.600 -0.085 0.000 0.993 98 K CA 0.423 56.495 56.287 -0.359 0.000 0.787 98 K CB -2.554 29.812 32.500 -0.224 0.000 1.431 98 K HN 0.260 nan 8.250 nan 0.000 0.451 99 I N 0.786 121.371 120.570 0.026 0.000 2.307 99 I HA 0.309 4.478 4.170 -0.001 0.000 0.289 99 I C -1.814 174.504 176.117 0.335 0.000 1.021 99 I CA -3.167 58.263 61.300 0.217 0.000 1.224 99 I CB 0.796 39.023 38.000 0.380 0.000 1.376 99 I HN 0.058 nan 8.210 nan 0.000 0.470 100 P HA 0.174 nan 4.420 nan 0.000 0.269 100 P C 1.359 178.687 177.300 0.048 0.000 1.215 100 P CA -0.342 62.758 63.100 0.000 0.000 0.780 100 P CB 1.109 32.602 31.700 -0.345 0.000 0.898 101 I N 1.262 121.851 120.570 0.032 0.000 2.335 101 I HA -0.228 3.941 4.170 -0.001 0.000 0.251 101 I C 2.305 178.348 176.117 -0.123 0.000 1.129 101 I CA 1.620 62.885 61.300 -0.059 0.000 1.402 101 I CB -1.194 36.738 38.000 -0.113 0.000 1.069 101 I HN 0.334 nan 8.210 nan 0.000 0.424 102 K N 0.372 120.654 120.400 -0.196 0.000 2.113 102 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 102 K C 2.142 178.424 176.600 -0.530 0.000 1.047 102 K CA 1.335 57.396 56.287 -0.376 0.000 0.928 102 K CB -0.632 31.662 32.500 -0.342 0.000 0.716 102 K HN 0.374 nan 8.250 nan 0.000 0.446 103 Y N 0.552 120.630 120.300 -0.369 0.000 2.373 103 Y HA 0.188 4.737 4.550 -0.001 0.000 0.293 103 Y C 2.044 177.938 175.900 -0.010 0.000 1.129 103 Y CA 0.440 58.451 58.100 -0.148 0.000 1.226 103 Y CB -0.497 38.045 38.460 0.136 0.000 1.000 103 Y HN 0.087 nan 8.280 nan 0.000 0.549 104 L N -0.610 120.695 121.223 0.138 0.000 2.217 104 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 104 L C 2.089 179.015 176.870 0.094 0.000 1.107 104 L CA 1.105 56.030 54.840 0.142 0.000 0.783 104 L CB -0.356 41.741 42.059 0.063 0.000 0.919 104 L HN 0.176 nan 8.230 nan 0.000 0.442 105 E N -0.216 119.966 120.200 -0.030 0.000 2.072 105 E HA -0.165 4.185 4.350 -0.001 0.000 0.190 105 E C 2.145 178.816 176.600 0.118 0.000 0.982 105 E CA 0.987 57.380 56.400 -0.012 0.000 0.803 105 E CB -0.010 29.614 29.700 -0.126 0.000 0.755 105 E HN 0.297 nan 8.360 nan 0.000 0.453 106 F N 0.788 120.743 119.950 0.008 0.000 2.134 106 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 106 F C 2.276 178.104 175.800 0.046 0.000 1.097 106 F CA 0.625 58.576 58.000 -0.082 0.000 1.264 106 F CB -0.709 38.098 39.000 -0.321 0.000 1.001 106 F HN 0.031 nan 8.300 nan 0.000 0.479 107 I N -0.955 119.776 120.570 0.269 0.000 2.546 107 I HA -0.244 3.925 4.170 -0.001 0.000 0.255 107 I C 2.196 178.399 176.117 0.143 0.000 1.163 107 I CA 0.844 62.249 61.300 0.176 0.000 1.457 107 I CB -0.189 37.909 38.000 0.163 0.000 1.092 107 I HN -0.008 nan 8.210 nan 0.000 0.434 108 S N 0.311 116.106 115.700 0.160 0.000 2.382 108 S HA -0.251 4.219 4.470 -0.001 0.000 0.228 108 S C 1.828 176.521 174.600 0.155 0.000 1.027 108 S CA 1.580 59.865 58.200 0.142 0.000 0.991 108 S CB -0.255 63.030 63.200 0.141 0.000 0.823 108 S HN 0.547 nan 8.310 nan 0.000 0.469 109 E N 1.236 121.544 120.200 0.181 0.000 2.077 109 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 109 E C 2.099 178.804 176.600 0.176 0.000 0.989 109 E CA 0.972 57.485 56.400 0.188 0.000 0.800 109 E CB -0.226 29.611 29.700 0.229 0.000 0.746 109 E HN 0.477 nan 8.360 nan 0.000 0.452 110 A N 1.015 123.923 122.820 0.148 0.000 1.930 110 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 110 A C 2.140 179.793 177.584 0.114 0.000 1.175 110 A CA 1.116 53.214 52.037 0.101 0.000 0.627 110 A CB -0.534 18.488 19.000 0.036 0.000 0.815 110 A HN 0.324 nan 8.150 nan 0.000 0.443 111 I N -0.371 120.259 120.570 0.100 0.000 2.179 111 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 111 I C 2.304 178.476 176.117 0.091 0.000 1.088 111 I CA 1.400 62.754 61.300 0.090 0.000 1.357 111 I CB -0.316 37.747 38.000 0.105 0.000 1.051 111 I HN 0.298 nan 8.210 nan 0.000 0.409 112 I N -0.002 120.659 120.570 0.153 0.000 2.226 112 I HA -0.351 3.818 4.170 -0.001 0.000 0.245 112 I C 2.649 178.877 176.117 0.185 0.000 1.100 112 I CA 1.606 63.034 61.300 0.213 0.000 1.374 112 I CB -0.541 37.632 38.000 0.289 0.000 1.057 112 I HN 0.313 nan 8.210 nan 0.000 0.413 113 H N 0.506 119.634 119.070 0.097 0.000 2.321 113 H HA -0.145 4.411 4.556 -0.002 0.000 0.300 113 H C 2.148 177.515 175.328 0.066 0.000 1.087 113 H CA 2.054 58.156 56.048 0.091 0.000 1.319 113 H CB -0.029 29.766 29.762 0.054 0.000 1.379 113 H HN 0.039 nan 8.280 nan 0.000 0.501 114 V N 0.680 120.648 119.914 0.091 0.000 2.358 114 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 114 V C 2.619 178.649 176.094 -0.108 0.000 1.047 114 V CA 1.728 64.022 62.300 -0.011 0.000 1.035 114 V CB -0.544 31.295 31.823 0.027 0.000 0.658 114 V HN 0.427 nan 8.190 nan 0.000 0.452 115 L N -0.471 120.647 121.223 -0.175 0.000 2.083 115 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 115 L C 2.589 179.235 176.870 -0.374 0.000 1.083 115 L CA 2.044 56.662 54.840 -0.370 0.000 0.752 115 L CB -0.846 40.623 42.059 -0.984 0.000 0.899 115 L HN 0.454 nan 8.230 nan 0.000 0.433 116 H N -0.215 118.668 119.070 -0.311 0.000 2.387 116 H HA -0.116 4.440 4.556 -0.001 0.000 0.299 116 H C 2.361 177.646 175.328 -0.073 0.000 1.090 116 H CA 1.828 57.907 56.048 0.052 0.000 1.332 116 H CB 0.193 30.037 29.762 0.138 0.000 1.386 116 H HN 0.132 nan 8.280 nan 0.000 0.516 117 S N -0.115 115.461 115.700 -0.206 0.000 2.357 117 S HA -0.031 4.439 4.470 -0.001 0.000 0.221 117 S C 2.031 176.464 174.600 -0.278 0.000 1.031 117 S CA 1.166 59.206 58.200 -0.268 0.000 0.982 117 S CB 0.003 63.049 63.200 -0.257 0.000 0.853 117 S HN 0.465 nan 8.310 nan 0.000 0.458 118 R N 0.090 120.390 120.500 -0.333 0.000 2.161 118 R HA 0.120 4.459 4.340 -0.001 0.000 0.213 118 R C 0.191 176.060 176.300 -0.717 0.000 1.055 118 R CA 0.744 56.521 56.100 -0.539 0.000 0.996 118 R CB 0.082 29.964 30.300 -0.697 0.000 0.901 118 R HN 0.422 nan 8.270 nan 0.000 0.456 119 H N -0.055 118.958 119.070 -0.094 0.000 2.624 119 H HA 0.174 4.729 4.556 -0.002 0.000 0.233 119 H C -1.923 173.420 175.328 0.025 0.000 1.376 119 H CA -1.738 54.290 56.048 -0.034 0.000 1.137 119 H CB 0.931 30.674 29.762 -0.032 0.000 1.867 119 H HN 0.076 nan 8.280 nan 0.000 0.547 120 P HA -0.143 nan 4.420 nan 0.000 0.216 120 P C 1.744 179.099 177.300 0.092 0.000 1.150 120 P CA 1.355 64.462 63.100 0.011 0.000 0.843 120 P CB 0.015 31.650 31.700 -0.108 0.000 0.787 121 G N -0.379 108.476 108.800 0.091 0.000 2.471 121 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.219 121 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.219 121 G C 1.377 176.366 174.900 0.149 0.000 1.125 121 G CA 0.347 45.507 45.100 0.099 0.000 0.775 121 G HN 0.273 nan 8.290 nan 0.000 0.548 122 N N -0.744 118.086 118.700 0.217 0.000 2.234 122 N HA 0.167 4.906 4.740 -0.001 0.000 0.227 122 N C -0.897 174.835 175.510 0.370 0.000 1.151 122 N CA -0.255 52.960 53.050 0.276 0.000 0.865 122 N CB 0.770 39.412 38.487 0.259 0.000 1.066 122 N HN 0.202 nan 8.380 nan 0.000 0.515 123 F N 0.892 120.911 119.950 0.114 0.000 2.566 123 F HA 0.434 4.960 4.527 -0.002 0.000 0.347 123 F C 0.832 176.699 175.800 0.113 0.000 1.515 123 F CA -0.934 57.139 58.000 0.120 0.000 1.103 123 F CB 0.146 39.234 39.000 0.147 0.000 1.385 123 F HN -0.167 nan 8.300 nan 0.000 0.560 124 G N 0.438 109.247 108.800 0.015 0.000 2.553 124 G HA2 0.378 4.337 3.960 -0.001 0.000 0.278 124 G HA3 0.378 4.337 3.960 -0.001 0.000 0.278 124 G C 1.099 175.915 174.900 -0.140 0.000 1.349 124 G CA -0.004 45.083 45.100 -0.021 0.000 1.037 124 G HN 0.496 nan 8.290 nan 0.000 0.508 125 A N -0.525 122.241 122.820 -0.089 0.000 1.892 125 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 125 A C 2.013 179.506 177.584 -0.152 0.000 1.188 125 A CA 2.346 54.313 52.037 -0.116 0.000 0.631 125 A CB -0.560 18.402 19.000 -0.063 0.000 0.822 125 A HN 0.548 nan 8.150 nan 0.000 0.447 126 D N -0.088 120.243 120.400 -0.116 0.000 2.117 126 D HA -0.038 4.601 4.640 -0.001 0.000 0.197 126 D C 2.228 178.441 176.300 -0.146 0.000 0.987 126 D CA 1.495 55.430 54.000 -0.109 0.000 0.829 126 D CB -0.454 40.303 40.800 -0.072 0.000 0.961 126 D HN 0.448 nan 8.370 nan 0.000 0.460 127 A N 0.799 123.513 122.820 -0.177 0.000 1.930 127 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 127 A C 2.150 179.488 177.584 -0.411 0.000 1.175 127 A CA 1.630 53.553 52.037 -0.190 0.000 0.627 127 A CB -0.645 18.302 19.000 -0.090 0.000 0.815 127 A HN 0.228 nan 8.150 nan 0.000 0.443 128 Q N -0.586 118.772 119.800 -0.737 0.000 2.119 128 Q HA -0.088 4.251 4.340 -0.001 0.000 0.201 128 Q C 2.015 177.844 176.000 -0.285 0.000 0.972 128 Q CA 1.509 56.811 55.803 -0.835 0.000 0.847 128 Q CB -0.498 27.802 28.738 -0.729 0.000 0.903 128 Q HN 0.571 nan 8.270 nan 0.000 0.433 129 G N 0.225 108.896 108.800 -0.215 0.000 2.418 129 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 129 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 129 G C 1.425 176.255 174.900 -0.117 0.000 1.158 129 G CA 0.819 45.842 45.100 -0.128 0.000 0.771 129 G HN 0.488 nan 8.290 nan 0.000 0.545 130 A N 0.236 122.979 122.820 -0.130 0.000 1.898 130 A HA 0.055 4.374 4.320 -0.001 0.000 0.216 130 A C 2.304 179.822 177.584 -0.111 0.000 1.181 130 A CA 2.170 54.123 52.037 -0.140 0.000 0.620 130 A CB -0.348 18.581 19.000 -0.119 0.000 0.819 130 A HN 0.387 nan 8.150 nan 0.000 0.442 131 M N 0.622 120.215 119.600 -0.012 0.000 2.132 131 M HA -0.114 4.365 4.480 -0.001 0.000 0.263 131 M C 1.671 178.004 176.300 0.055 0.000 1.065 131 M CA 2.183 57.539 55.300 0.093 0.000 1.122 131 M CB -0.835 31.971 32.600 0.344 0.000 1.365 131 M HN 0.507 nan 8.290 nan 0.000 0.411 132 N N 0.093 118.814 118.700 0.035 0.000 2.120 132 N HA -0.220 4.519 4.740 -0.001 0.000 0.188 132 N C 1.725 177.229 175.510 -0.010 0.000 1.024 132 N CA 1.869 54.938 53.050 0.031 0.000 0.852 132 N CB -0.257 38.238 38.487 0.014 0.000 1.003 132 N HN 0.510 nan 8.380 nan 0.000 0.424 133 K N -0.386 119.974 120.400 -0.066 0.000 2.057 133 K HA -0.048 4.271 4.320 -0.001 0.000 0.207 133 K C 1.850 178.381 176.600 -0.115 0.000 1.049 133 K CA 1.232 57.457 56.287 -0.104 0.000 0.931 133 K CB -0.277 32.122 32.500 -0.168 0.000 0.714 133 K HN 0.262 nan 8.250 nan 0.000 0.440 134 A N 1.129 123.854 122.820 -0.159 0.000 1.902 134 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 134 A C 2.068 179.682 177.584 0.050 0.000 1.181 134 A CA 1.207 53.169 52.037 -0.125 0.000 0.623 134 A CB -0.519 18.397 19.000 -0.139 0.000 0.818 134 A HN 0.315 nan 8.150 nan 0.000 0.443 135 L N -0.880 120.374 121.223 0.051 0.000 2.156 135 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 135 L C 2.513 179.477 176.870 0.156 0.000 1.095 135 L CA 1.193 56.107 54.840 0.124 0.000 0.770 135 L CB -0.506 41.613 42.059 0.100 0.000 0.914 135 L HN 0.465 nan 8.230 nan 0.000 0.439 136 E N 0.058 120.302 120.200 0.073 0.000 2.106 136 E HA -0.234 4.115 4.350 -0.001 0.000 0.192 136 E C 2.096 178.719 176.600 0.038 0.000 0.984 136 E CA 0.911 57.334 56.400 0.039 0.000 0.806 136 E CB -0.049 29.655 29.700 0.006 0.000 0.750 136 E HN 0.260 nan 8.360 nan 0.000 0.458 137 L N 0.669 121.933 121.223 0.069 0.000 2.056 137 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 137 L C 2.114 179.064 176.870 0.135 0.000 1.078 137 L CA 1.490 56.391 54.840 0.103 0.000 0.749 137 L CB -0.578 41.573 42.059 0.154 0.000 0.901 137 L HN 0.064 nan 8.230 nan 0.000 0.433 138 F N 0.683 120.635 119.950 0.003 0.000 2.069 138 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 138 F C 2.533 178.255 175.800 -0.129 0.000 1.113 138 F CA 1.886 59.821 58.000 -0.109 0.000 1.214 138 F CB -0.416 38.515 39.000 -0.115 0.000 0.978 138 F HN 0.023 nan 8.300 nan 0.000 0.474 139 R N 0.069 120.408 120.500 -0.267 0.000 2.096 139 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 139 R C 2.495 178.602 176.300 -0.321 0.000 1.127 139 R CA 1.488 57.351 56.100 -0.396 0.000 0.968 139 R CB -0.610 29.598 30.300 -0.154 0.000 0.861 139 R HN 0.223 nan 8.270 nan 0.000 0.440 140 K N 1.061 121.354 120.400 -0.178 0.000 2.025 140 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 140 K C 1.368 177.880 176.600 -0.146 0.000 1.049 140 K CA 1.943 58.153 56.287 -0.129 0.000 0.933 140 K CB -0.400 32.066 32.500 -0.057 0.000 0.714 140 K HN 0.206 nan 8.250 nan 0.000 0.438 141 D N 0.028 120.346 120.400 -0.136 0.000 2.144 141 D HA -0.000 4.639 4.640 -0.001 0.000 0.200 141 D C 1.865 178.035 176.300 -0.216 0.000 0.978 141 D CA 1.299 55.238 54.000 -0.102 0.000 0.833 141 D CB -0.207 40.618 40.800 0.041 0.000 0.961 141 D HN 0.425 nan 8.370 nan 0.000 0.470 142 I N 0.411 120.725 120.570 -0.427 0.000 2.439 142 I HA -0.188 3.981 4.170 -0.001 0.000 0.251 142 I C 2.025 177.824 176.117 -0.531 0.000 1.139 142 I CA 0.655 61.640 61.300 -0.524 0.000 1.438 142 I CB 0.133 37.627 38.000 -0.843 0.000 1.085 142 I HN -0.107 nan 8.210 nan 0.000 0.427 143 A N 0.629 123.175 122.820 -0.457 0.000 1.933 143 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 143 A C 2.449 179.966 177.584 -0.112 0.000 1.175 143 A CA 1.615 53.463 52.037 -0.316 0.000 0.628 143 A CB -0.851 18.015 19.000 -0.223 0.000 0.814 143 A HN 0.522 nan 8.150 nan 0.000 0.444 144 A N -0.358 122.402 122.820 -0.100 0.000 1.898 144 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 144 A C 2.071 179.664 177.584 0.014 0.000 1.181 144 A CA 1.709 53.727 52.037 -0.032 0.000 0.620 144 A CB -0.298 18.683 19.000 -0.031 0.000 0.819 144 A HN 0.324 nan 8.150 nan 0.000 0.442 145 K N -0.970 119.434 120.400 0.008 0.000 2.097 145 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 145 K C 1.792 178.506 176.600 0.190 0.000 1.050 145 K CA 1.043 57.374 56.287 0.073 0.000 0.938 145 K CB -0.677 31.855 32.500 0.053 0.000 0.718 145 K HN 0.567 nan 8.250 nan 0.000 0.442 146 Y N 1.966 122.273 120.300 0.012 0.000 2.128 146 Y HA -0.269 4.280 4.550 -0.003 0.000 0.284 146 Y C 2.768 178.698 175.900 0.051 0.000 1.154 146 Y CA 1.126 59.269 58.100 0.072 0.000 1.149 146 Y CB -0.963 37.542 38.460 0.074 0.000 0.976 146 Y HN -0.015 nan 8.280 nan 0.000 0.505 147 K N 0.554 121.060 120.400 0.176 0.000 2.057 147 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 147 K C 1.907 178.544 176.600 0.062 0.000 1.049 147 K CA 1.849 58.183 56.287 0.079 0.000 0.931 147 K CB -0.465 32.058 32.500 0.038 0.000 0.714 147 K HN 0.617 nan 8.250 nan 0.000 0.440 148 E N 0.079 120.318 120.200 0.065 0.000 2.153 148 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 148 E C 2.031 178.659 176.600 0.047 0.000 0.988 148 E CA 1.534 57.962 56.400 0.047 0.000 0.811 148 E CB -0.149 29.578 29.700 0.044 0.000 0.746 148 E HN 0.382 nan 8.360 nan 0.000 0.466 149 L N -0.677 120.586 121.223 0.067 0.000 2.554 149 L HA 0.109 4.449 4.340 -0.001 0.000 0.226 149 L C 1.365 178.255 176.870 0.034 0.000 1.137 149 L CA 0.445 55.312 54.840 0.045 0.000 0.863 149 L CB 0.076 42.164 42.059 0.050 0.000 0.985 149 L HN 0.320 nan 8.230 nan 0.000 0.451 150 G N -0.814 108.015 108.800 0.048 0.000 2.141 150 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.231 150 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.231 150 G C -0.219 174.726 174.900 0.075 0.000 0.984 150 G CA -0.353 44.771 45.100 0.040 0.000 0.660 150 G HN 0.233 nan 8.290 nan 0.000 0.525 151 Y N 1.941 122.184 120.300 -0.096 0.000 2.335 151 Y HA 0.513 5.064 4.550 0.002 0.000 0.338 151 Y C 1.433 177.281 175.900 -0.087 0.000 0.977 151 Y CA -0.822 57.182 58.100 -0.160 0.000 1.114 151 Y CB 1.413 39.655 38.460 -0.364 0.000 1.182 151 Y HN 0.160 nan 8.280 nan 0.000 0.463 152 Q N 4.239 123.762 119.800 -0.462 0.000 2.230 152 Q HA 0.179 4.518 4.340 -0.001 0.000 0.202 152 Q C 0.965 176.648 176.000 -0.529 0.000 0.963 152 Q CA 1.050 56.622 55.803 -0.386 0.000 0.866 152 Q CB -0.775 27.799 28.738 -0.273 0.000 0.931 152 Q HN 0.983 nan 8.270 nan 0.000 0.452 153 G N 0.000 108.038 108.800 -1.271 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.640 45.100 -0.766 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925