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 1i1d_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMSLPDGFYI RRMEEGDLEQ VTETLKVLTT VGTITPESFC KLIKYWNEAT DATA SEQUENCE VWNXXXXXKI MQYNPMVIVD KRTETVAATG NIIIERKIIH ELGLCGHIED DATA SEQUENCE IAVNSKYQGQ GLGKLLIDQL VTIGFDYGCY KIILDCDEKN VKFYEKCGFS DATA SEQUENCE NAGVEMQIRK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.645 174.600 0.075 0.000 1.055 0 S CA 0.000 58.259 58.200 0.098 0.000 1.107 0 S CB 0.000 63.288 63.200 0.147 0.000 0.593 1 M N 2.375 122.046 119.600 0.118 0.000 2.321 1 M HA 0.605 5.085 4.480 -0.000 0.000 0.315 1 M C -0.699 175.683 176.300 0.138 0.000 1.052 1 M CA -0.220 55.134 55.300 0.090 0.000 0.936 1 M CB 2.002 34.638 32.600 0.060 0.000 1.639 1 M HN 0.798 nan 8.290 nan 0.000 0.433 2 S N 4.383 120.145 115.700 0.104 0.000 2.576 2 S HA 0.583 5.053 4.470 -0.000 0.000 0.276 2 S C -0.473 174.203 174.600 0.126 0.000 1.339 2 S CA -0.373 57.907 58.200 0.134 0.000 1.039 2 S CB 0.474 63.721 63.200 0.078 0.000 0.902 2 S HN 0.616 nan 8.310 nan 0.000 0.516 3 L N 2.313 123.634 121.223 0.162 0.000 2.283 3 L HA 0.546 4.886 4.340 -0.000 0.000 0.259 3 L C -2.385 174.584 176.870 0.165 0.000 1.027 3 L CA -2.632 52.295 54.840 0.145 0.000 0.828 3 L CB 1.418 43.568 42.059 0.151 0.000 1.380 3 L HN 0.375 nan 8.230 nan 0.000 0.425 4 P HA 0.118 nan 4.420 nan 0.000 0.269 4 P C -0.958 176.473 177.300 0.218 0.000 1.215 4 P CA 0.146 63.333 63.100 0.144 0.000 0.780 4 P CB 0.269 32.038 31.700 0.115 0.000 0.898 5 D N 0.825 121.304 120.400 0.133 0.000 2.870 5 D HA -0.144 4.496 4.640 -0.000 0.000 0.228 5 D C 0.899 177.150 176.300 -0.082 0.000 1.147 5 D CA 1.976 56.028 54.000 0.086 0.000 0.757 5 D CB -1.842 39.068 40.800 0.185 0.000 1.091 5 D HN 0.833 nan 8.370 nan 0.000 0.429 6 G N -1.248 107.516 108.800 -0.060 0.000 2.149 6 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.235 6 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.235 6 G C 0.069 174.801 174.900 -0.280 0.000 1.018 6 G CA 0.157 45.151 45.100 -0.178 0.000 0.728 6 G HN 0.444 nan 8.290 nan 0.000 0.508 7 F N -0.620 119.380 119.950 0.083 0.000 2.598 7 F HA 0.804 5.331 4.527 -0.000 0.000 0.327 7 F C 0.368 176.256 175.800 0.147 0.000 1.057 7 F CA -1.169 56.864 58.000 0.055 0.000 0.957 7 F CB 1.688 40.679 39.000 -0.015 0.000 1.278 7 F HN 0.271 nan 8.300 nan 0.000 0.484 8 Y N 0.274 120.694 120.300 0.200 0.000 2.588 8 Y HA 0.795 5.345 4.550 -0.000 0.000 0.343 8 Y C -1.767 174.180 175.900 0.078 0.000 1.065 8 Y CA -1.670 56.493 58.100 0.105 0.000 1.038 8 Y CB 1.466 39.965 38.460 0.066 0.000 1.297 8 Y HN 0.611 nan 8.280 nan 0.000 0.467 9 I N 3.220 123.888 120.570 0.164 0.000 2.569 9 I HA 0.738 4.908 4.170 -0.000 0.000 0.296 9 I C -1.173 175.026 176.117 0.137 0.000 1.028 9 I CA -1.007 60.316 61.300 0.039 0.000 1.082 9 I CB 1.670 39.679 38.000 0.016 0.000 1.264 9 I HN 1.025 nan 8.210 nan 0.000 0.429 10 R N 4.912 125.462 120.500 0.083 0.000 2.733 10 R HA 0.552 4.892 4.340 -0.000 0.000 0.272 10 R C -1.386 174.958 176.300 0.072 0.000 1.029 10 R CA -1.131 55.041 56.100 0.119 0.000 0.888 10 R CB 1.009 31.436 30.300 0.211 0.000 1.251 10 R HN 0.503 nan 8.270 nan 0.000 0.464 11 R N 0.787 121.333 120.500 0.076 0.000 2.641 11 R HA 0.154 4.494 4.340 -0.000 0.000 0.269 11 R C 0.240 176.596 176.300 0.094 0.000 1.074 11 R CA -0.341 55.799 56.100 0.067 0.000 1.133 11 R CB 0.523 30.864 30.300 0.067 0.000 1.029 11 R HN 0.513 nan 8.270 nan 0.000 0.488 12 M N 1.891 121.558 119.600 0.110 0.000 2.252 12 M HA -0.008 4.471 4.480 -0.000 0.000 0.333 12 M C -0.391 176.011 176.300 0.171 0.000 1.111 12 M CA 1.182 56.583 55.300 0.169 0.000 1.140 12 M CB 0.489 33.238 32.600 0.248 0.000 1.538 12 M HN 0.503 nan 8.290 nan 0.000 0.448 13 E N 1.915 122.234 120.200 0.198 0.000 2.378 13 E HA 0.198 4.548 4.350 -0.000 0.000 0.265 13 E C 0.050 176.809 176.600 0.265 0.000 0.932 13 E CA -0.775 55.729 56.400 0.172 0.000 0.795 13 E CB 1.210 30.995 29.700 0.141 0.000 1.296 13 E HN 0.652 nan 8.360 nan 0.000 0.438 14 E N 0.870 121.189 120.200 0.198 0.000 2.114 14 E HA -0.202 4.147 4.350 -0.000 0.000 0.199 14 E C 1.590 178.401 176.600 0.351 0.000 1.008 14 E CA 1.410 57.981 56.400 0.287 0.000 0.810 14 E CB -0.191 29.599 29.700 0.150 0.000 0.739 14 E HN 0.706 nan 8.360 nan 0.000 0.456 15 G N 0.720 109.641 108.800 0.201 0.000 2.956 15 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.207 15 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.207 15 G C 0.590 175.531 174.900 0.067 0.000 1.162 15 G CA 0.071 45.239 45.100 0.114 0.000 0.796 15 G HN 0.084 nan 8.290 nan 0.000 0.527 16 D N 0.125 120.600 120.400 0.124 0.000 2.339 16 D HA 0.007 4.647 4.640 -0.000 0.000 0.217 16 D C 2.262 178.454 176.300 -0.179 0.000 1.050 16 D CA -0.343 53.683 54.000 0.042 0.000 0.856 16 D CB 0.468 41.363 40.800 0.158 0.000 0.922 16 D HN 0.227 nan 8.370 nan 0.000 0.518 17 L N 1.829 122.733 121.223 -0.531 0.000 1.991 17 L HA -0.274 4.066 4.340 -0.000 0.000 0.221 17 L C 2.123 178.742 176.870 -0.419 0.000 1.079 17 L CA 2.065 56.340 54.840 -0.942 0.000 0.778 17 L CB -0.655 40.795 42.059 -1.014 0.000 0.893 17 L HN -0.079 nan 8.230 nan 0.000 0.437 18 E N -1.245 118.807 120.200 -0.247 0.000 2.051 18 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 18 E C 2.237 178.783 176.600 -0.089 0.000 0.991 18 E CA 1.640 57.959 56.400 -0.136 0.000 0.799 18 E CB -0.228 29.420 29.700 -0.086 0.000 0.748 18 E HN 0.657 nan 8.360 nan 0.000 0.449 19 Q N -0.358 119.400 119.800 -0.070 0.000 2.079 19 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 19 Q C 2.335 178.321 176.000 -0.025 0.000 0.974 19 Q CA 1.498 57.283 55.803 -0.029 0.000 0.840 19 Q CB 0.096 28.827 28.738 -0.011 0.000 0.898 19 Q HN 0.260 nan 8.270 nan 0.000 0.430 20 V N 0.451 120.342 119.914 -0.038 0.000 2.427 20 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 20 V C 2.182 178.274 176.094 -0.003 0.000 1.051 20 V CA 1.989 64.293 62.300 0.006 0.000 1.048 20 V CB -0.654 31.212 31.823 0.072 0.000 0.666 20 V HN 0.419 nan 8.190 nan 0.000 0.456 21 T N -0.382 114.141 114.554 -0.052 0.000 2.684 21 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 21 T C 1.935 176.628 174.700 -0.011 0.000 1.036 21 T CA 1.796 63.876 62.100 -0.034 0.000 1.148 21 T CB -0.260 68.568 68.868 -0.067 0.000 0.863 21 T HN 0.460 nan 8.240 nan 0.000 0.436 22 E N 0.964 121.155 120.200 -0.014 0.000 2.118 22 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 22 E C 2.195 178.805 176.600 0.017 0.000 0.992 22 E CA 1.608 58.010 56.400 0.003 0.000 0.804 22 E CB -0.669 29.037 29.700 0.009 0.000 0.741 22 E HN 0.441 nan 8.360 nan 0.000 0.458 23 T N 0.382 114.946 114.554 0.016 0.000 2.809 23 T HA 0.029 4.379 4.350 -0.000 0.000 0.260 23 T C 1.848 176.560 174.700 0.019 0.000 1.039 23 T CA 0.966 63.077 62.100 0.019 0.000 1.141 23 T CB -0.204 68.667 68.868 0.006 0.000 0.869 23 T HN 0.118 nan 8.240 nan 0.000 0.437 24 L N 0.623 121.862 121.223 0.027 0.000 2.275 24 L HA -0.036 4.304 4.340 -0.000 0.000 0.215 24 L C 2.506 179.392 176.870 0.026 0.000 1.119 24 L CA 1.046 55.907 54.840 0.035 0.000 0.790 24 L CB -0.417 41.678 42.059 0.059 0.000 0.919 24 L HN 0.217 nan 8.230 nan 0.000 0.443 25 K N -0.183 120.228 120.400 0.019 0.000 2.218 25 K HA -0.201 4.118 4.320 -0.000 0.000 0.205 25 K C 1.972 178.579 176.600 0.011 0.000 1.046 25 K CA 1.700 57.995 56.287 0.014 0.000 0.933 25 K CB -0.237 32.269 32.500 0.009 0.000 0.728 25 K HN 0.377 nan 8.250 nan 0.000 0.454 26 V N -1.047 118.873 119.914 0.011 0.000 2.809 26 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 26 V C 1.785 177.880 176.094 0.002 0.000 1.080 26 V CA 1.116 63.418 62.300 0.004 0.000 1.102 26 V CB -0.312 31.512 31.823 0.000 0.000 0.705 26 V HN 0.140 nan 8.190 nan 0.000 0.475 27 L N 0.695 121.924 121.223 0.009 0.000 2.130 27 L HA 0.397 4.737 4.340 -0.000 0.000 0.200 27 L C 0.985 177.864 176.870 0.015 0.000 1.075 27 L CA 2.178 57.024 54.840 0.011 0.000 0.768 27 L CB 0.054 42.125 42.059 0.019 0.000 0.933 27 L HN 0.609 nan 8.230 nan 0.000 0.451 28 T N -2.210 112.356 114.554 0.021 0.000 2.693 28 T HA 0.276 4.626 4.350 -0.000 0.000 0.304 28 T C -0.757 173.956 174.700 0.022 0.000 1.471 28 T CA -0.465 61.648 62.100 0.021 0.000 0.993 28 T CB 1.066 69.950 68.868 0.027 0.000 1.554 28 T HN 0.007 nan 8.240 nan 0.000 0.496 29 T N 1.356 115.922 114.554 0.020 0.000 2.916 29 T HA 0.324 4.674 4.350 -0.000 0.000 0.303 29 T C 1.171 175.885 174.700 0.024 0.000 1.025 29 T CA -0.374 61.736 62.100 0.018 0.000 1.142 29 T CB 0.812 69.688 68.868 0.014 0.000 0.947 29 T HN 0.389 nan 8.240 nan 0.000 0.544 30 V N 1.912 121.839 119.914 0.021 0.000 2.690 30 V HA 0.412 4.532 4.120 -0.000 0.000 0.240 30 V C 1.617 177.721 176.094 0.017 0.000 1.078 30 V CA 1.131 63.446 62.300 0.026 0.000 1.102 30 V CB -1.178 30.658 31.823 0.021 0.000 0.800 30 V HN 1.360 nan 8.190 nan 0.000 0.479 31 G N 0.622 109.427 108.800 0.008 0.000 2.632 31 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.224 31 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.224 31 G C -0.100 174.798 174.900 -0.004 0.000 1.341 31 G CA -0.236 44.866 45.100 0.003 0.000 0.880 31 G HN 0.361 nan 8.290 nan 0.000 0.566 32 T N 0.835 115.386 114.554 -0.004 0.000 2.814 32 T HA 0.570 4.920 4.350 -0.000 0.000 0.297 32 T C 0.390 175.086 174.700 -0.007 0.000 0.956 32 T CA 0.566 62.661 62.100 -0.009 0.000 1.123 32 T CB 0.408 69.271 68.868 -0.008 0.000 0.902 32 T HN 0.641 nan 8.240 nan 0.000 0.528 33 I N 2.978 123.540 120.570 -0.013 0.000 2.586 33 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 33 I C 0.551 176.663 176.117 -0.008 0.000 1.147 33 I CA -0.967 60.332 61.300 -0.003 0.000 1.047 33 I CB 2.298 40.301 38.000 0.006 0.000 1.244 33 I HN 0.637 nan 8.210 nan 0.000 0.429 34 T N 2.792 117.350 114.554 0.006 0.000 2.913 34 T HA 0.279 4.629 4.350 -0.000 0.000 0.297 34 T C -1.629 173.090 174.700 0.033 0.000 1.029 34 T CA -1.506 60.599 62.100 0.007 0.000 1.104 34 T CB 1.215 70.087 68.868 0.006 0.000 0.964 34 T HN 0.351 nan 8.240 nan 0.000 0.532 35 P HA -0.102 nan 4.420 nan 0.000 0.216 35 P C 1.054 178.411 177.300 0.095 0.000 1.150 35 P CA 1.114 64.248 63.100 0.057 0.000 0.837 35 P CB 0.172 31.887 31.700 0.025 0.000 0.786 36 E N 0.124 120.353 120.200 0.048 0.000 2.058 36 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 36 E C 2.344 178.955 176.600 0.019 0.000 0.997 36 E CA 1.536 57.953 56.400 0.029 0.000 0.801 36 E CB -1.168 28.537 29.700 0.009 0.000 0.746 36 E HN 0.195 nan 8.360 nan 0.000 0.450 37 S N -0.056 115.657 115.700 0.021 0.000 2.368 37 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 37 S C 1.661 176.252 174.600 -0.014 0.000 1.029 37 S CA 0.850 59.044 58.200 -0.011 0.000 0.988 37 S CB -0.376 62.821 63.200 -0.005 0.000 0.838 37 S HN 0.279 nan 8.310 nan 0.000 0.462 38 F N 1.754 121.643 119.950 -0.102 0.000 2.171 38 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 38 F C 2.373 178.103 175.800 -0.117 0.000 1.090 38 F CA 0.712 58.638 58.000 -0.123 0.000 1.293 38 F CB -0.593 38.361 39.000 -0.077 0.000 1.013 38 F HN 0.201 nan 8.300 nan 0.000 0.486 39 C N 0.644 119.961 119.300 0.029 0.000 2.425 39 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 39 C C 2.655 177.561 174.990 -0.140 0.000 1.280 39 C CA 1.224 60.214 59.018 -0.047 0.000 1.744 39 C CB -1.106 26.651 27.740 0.029 0.000 1.989 39 C HN 0.419 nan 8.230 nan 0.000 0.491 40 K N 0.285 120.605 120.400 -0.133 0.000 2.155 40 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 40 K C 1.842 178.309 176.600 -0.222 0.000 1.052 40 K CA 0.774 56.978 56.287 -0.139 0.000 0.948 40 K CB -0.269 32.160 32.500 -0.118 0.000 0.728 40 K HN 0.355 nan 8.250 nan 0.000 0.448 41 L N 1.312 122.313 121.223 -0.371 0.000 2.027 41 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 41 L C 1.867 178.352 176.870 -0.640 0.000 1.074 41 L CA 1.502 55.983 54.840 -0.599 0.000 0.745 41 L CB -0.278 41.280 42.059 -0.835 0.000 0.898 41 L HN 0.049 nan 8.230 nan 0.000 0.433 42 I N 0.258 120.468 120.570 -0.601 0.000 2.208 42 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 42 I C 2.526 178.579 176.117 -0.106 0.000 1.097 42 I CA 1.562 62.672 61.300 -0.317 0.000 1.363 42 I CB -1.360 36.459 38.000 -0.302 0.000 1.051 42 I HN 0.481 nan 8.210 nan 0.000 0.413 43 K N 0.341 120.675 120.400 -0.109 0.000 2.032 43 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 43 K C 2.495 179.108 176.600 0.022 0.000 1.048 43 K CA 1.792 58.063 56.287 -0.028 0.000 0.927 43 K CB -0.460 32.023 32.500 -0.029 0.000 0.712 43 K HN 0.221 nan 8.250 nan 0.000 0.441 44 Y N 0.146 120.357 120.300 -0.148 0.000 2.128 44 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 44 Y C 1.769 177.664 175.900 -0.009 0.000 1.154 44 Y CA 1.692 59.719 58.100 -0.121 0.000 1.149 44 Y CB -0.551 37.759 38.460 -0.249 0.000 0.976 44 Y HN 0.192 nan 8.280 nan 0.000 0.505 45 W N 0.894 121.930 121.300 -0.441 0.000 2.392 45 W HA -0.131 4.529 4.660 -0.000 0.000 0.279 45 W C 1.774 178.129 176.519 -0.273 0.000 1.225 45 W CA 1.289 58.301 57.345 -0.555 0.000 1.233 45 W CB -1.069 28.151 29.460 -0.400 0.000 1.122 45 W HN 0.220 nan 8.180 nan 0.000 0.561 46 N N -0.246 118.488 118.700 0.056 0.000 2.422 46 N HA -0.063 4.677 4.740 -0.000 0.000 0.181 46 N C 1.226 176.743 175.510 0.011 0.000 1.080 46 N CA 0.832 53.904 53.050 0.037 0.000 0.893 46 N CB -0.085 38.427 38.487 0.042 0.000 0.973 46 N HN 0.370 nan 8.380 nan 0.000 0.456 47 E N -0.037 120.157 120.200 -0.010 0.000 2.389 47 E HA 0.237 4.587 4.350 -0.000 0.000 0.199 47 E C 0.183 176.780 176.600 -0.005 0.000 0.978 47 E CA -0.178 56.225 56.400 0.005 0.000 0.912 47 E CB 0.436 30.156 29.700 0.034 0.000 0.907 47 E HN 0.117 nan 8.360 nan 0.000 0.494 48 A N 2.705 125.488 122.820 -0.061 0.000 2.489 48 A HA 0.107 4.427 4.320 -0.000 0.000 0.289 48 A C 0.481 178.060 177.584 -0.009 0.000 1.216 48 A CA 0.190 52.209 52.037 -0.030 0.000 0.883 48 A CB -0.689 18.256 19.000 -0.092 0.000 1.110 48 A HN 0.127 nan 8.150 nan 0.000 0.523 49 T N 0.450 115.005 114.554 0.002 0.000 2.867 49 T HA 0.562 4.912 4.350 -0.000 0.000 0.282 49 T C -0.057 174.635 174.700 -0.012 0.000 1.000 49 T CA -0.740 61.342 62.100 -0.029 0.000 1.042 49 T CB 1.247 70.104 68.868 -0.018 0.000 0.973 49 T HN 0.344 nan 8.240 nan 0.000 0.465 50 V N 3.115 122.992 119.914 -0.061 0.000 2.953 50 V HA 0.296 4.416 4.120 -0.000 0.000 0.304 50 V C -0.011 176.102 176.094 0.031 0.000 1.073 50 V CA -0.861 61.431 62.300 -0.013 0.000 1.064 50 V CB 1.002 32.779 31.823 -0.077 0.000 1.047 50 V HN 1.010 nan 8.190 nan 0.000 0.478 51 W N 5.830 127.112 121.300 -0.030 0.000 2.489 51 W HA 0.229 4.889 4.660 -0.000 0.000 0.327 51 W C -0.115 176.395 176.519 -0.014 0.000 1.436 51 W CA 0.110 57.447 57.345 -0.014 0.000 1.315 51 W CB -0.312 29.147 29.460 -0.002 0.000 1.373 51 W HN 0.623 nan 8.180 nan 0.000 0.557 59 I N 4.708 125.154 120.570 -0.206 0.000 2.433 59 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 59 I C -0.003 175.832 176.117 -0.469 0.000 1.001 59 I CA -1.173 59.796 61.300 -0.552 0.000 1.119 59 I CB 1.819 39.485 38.000 -0.556 0.000 1.289 59 I HN 0.464 nan 8.210 nan 0.000 0.438 60 M N 5.426 124.690 119.600 -0.560 0.000 2.162 60 M HA 0.138 4.618 4.480 -0.000 0.000 0.356 60 M C 0.995 177.130 176.300 -0.275 0.000 1.303 60 M CA 0.312 55.468 55.300 -0.240 0.000 1.116 60 M CB 0.997 33.568 32.600 -0.048 0.000 1.632 60 M HN 0.698 nan 8.290 nan 0.000 0.469 61 Q N 3.043 122.746 119.800 -0.162 0.000 2.119 61 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 61 Q C -0.631 175.223 176.000 -0.243 0.000 0.972 61 Q CA 1.361 57.051 55.803 -0.189 0.000 0.847 61 Q CB 0.399 29.061 28.738 -0.128 0.000 0.903 61 Q HN 0.616 nan 8.270 nan 0.000 0.433 62 Y N -0.046 120.104 120.300 -0.250 0.000 2.409 62 Y HA 0.319 4.869 4.550 -0.000 0.000 0.339 62 Y C -0.773 174.945 175.900 -0.303 0.000 1.033 62 Y CA -0.874 57.002 58.100 -0.373 0.000 1.094 62 Y CB 1.737 39.807 38.460 -0.650 0.000 1.210 62 Y HN -0.001 nan 8.280 nan 0.000 0.456 63 N N 3.346 121.959 118.700 -0.146 0.000 2.711 63 N HA 0.190 4.930 4.740 -0.000 0.000 0.263 63 N C -3.117 172.299 175.510 -0.157 0.000 1.667 63 N CA -1.229 51.767 53.050 -0.089 0.000 0.785 63 N CB 1.186 39.673 38.487 0.001 0.000 1.231 63 N HN 0.216 nan 8.380 nan 0.000 0.503 64 P HA 0.194 nan 4.420 nan 0.000 0.279 64 P C -0.744 176.515 177.300 -0.067 0.000 1.318 64 P CA -0.134 62.814 63.100 -0.254 0.000 0.819 64 P CB 0.817 32.204 31.700 -0.522 0.000 0.927 65 M N 3.671 123.244 119.600 -0.045 0.000 2.537 65 M HA 0.481 4.961 4.480 -0.000 0.000 0.324 65 M C 0.158 176.453 176.300 -0.010 0.000 1.187 65 M CA -1.223 54.068 55.300 -0.015 0.000 0.993 65 M CB 1.951 34.535 32.600 -0.027 0.000 1.666 65 M HN 0.136 nan 8.290 nan 0.000 0.461 66 V N 0.045 119.949 119.914 -0.017 0.000 2.735 66 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 66 V C -0.671 175.348 176.094 -0.125 0.000 1.061 66 V CA -0.796 61.471 62.300 -0.055 0.000 0.913 66 V CB 2.194 33.999 31.823 -0.029 0.000 1.005 66 V HN 0.772 nan 8.190 nan 0.000 0.428 67 I N 3.765 124.230 120.570 -0.175 0.000 2.321 67 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 67 I C -0.537 175.413 176.117 -0.278 0.000 0.998 67 I CA -0.752 60.408 61.300 -0.234 0.000 1.227 67 I CB 1.915 39.752 38.000 -0.271 0.000 1.368 67 I HN 0.475 nan 8.210 nan 0.000 0.466 68 V N 4.998 124.656 119.914 -0.426 0.000 2.483 68 V HA 0.229 4.348 4.120 -0.000 0.000 0.295 68 V C -0.172 175.837 176.094 -0.140 0.000 1.035 68 V CA -0.676 61.367 62.300 -0.430 0.000 0.896 68 V CB 1.945 33.211 31.823 -0.928 0.000 0.986 68 V HN 0.606 nan 8.190 nan 0.000 0.447 69 D N 3.320 123.720 120.400 -0.001 0.000 2.316 69 D HA 0.198 4.838 4.640 -0.000 0.000 0.245 69 D C 0.932 177.245 176.300 0.021 0.000 1.171 69 D CA -0.116 53.884 54.000 0.001 0.000 0.856 69 D CB 1.320 42.174 40.800 0.090 0.000 1.090 69 D HN 0.475 nan 8.370 nan 0.000 0.476 70 K N 2.633 123.046 120.400 0.021 0.000 2.283 70 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 70 K C 1.766 178.389 176.600 0.037 0.000 1.048 70 K CA 0.581 56.933 56.287 0.108 0.000 0.948 70 K CB 0.375 32.933 32.500 0.097 0.000 0.742 70 K HN 0.356 nan 8.250 nan 0.000 0.458 71 R N 0.067 120.557 120.500 -0.017 0.000 2.115 71 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 71 R C 1.915 178.231 176.300 0.026 0.000 1.111 71 R CA 1.796 57.891 56.100 -0.008 0.000 0.976 71 R CB -0.076 30.205 30.300 -0.031 0.000 0.870 71 R HN 0.289 nan 8.270 nan 0.000 0.445 72 T N -3.579 111.007 114.554 0.053 0.000 3.058 72 T HA 0.123 4.473 4.350 -0.000 0.000 0.278 72 T C 0.049 174.794 174.700 0.075 0.000 0.974 72 T CA -0.433 61.707 62.100 0.066 0.000 0.893 72 T CB 0.591 69.515 68.868 0.094 0.000 1.138 72 T HN -0.053 nan 8.240 nan 0.000 0.529 73 E N 1.037 121.291 120.200 0.090 0.000 2.360 73 E HA -0.128 4.222 4.350 -0.000 0.000 0.238 73 E C -0.605 176.039 176.600 0.073 0.000 1.186 73 E CA 0.775 57.239 56.400 0.106 0.000 0.719 73 E CB -2.033 27.729 29.700 0.102 0.000 1.236 73 E HN 0.628 nan 8.360 nan 0.000 0.386 74 T N -0.516 114.075 114.554 0.062 0.000 2.856 74 T HA 0.447 4.797 4.350 -0.000 0.000 0.283 74 T C 0.184 174.872 174.700 -0.020 0.000 1.008 74 T CA -0.510 61.621 62.100 0.052 0.000 0.997 74 T CB 2.084 71.026 68.868 0.124 0.000 0.992 74 T HN -0.071 nan 8.240 nan 0.000 0.454 75 V N 3.438 123.330 119.914 -0.038 0.000 2.479 75 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 75 V C 1.101 177.091 176.094 -0.174 0.000 1.031 75 V CA 0.300 62.539 62.300 -0.102 0.000 1.038 75 V CB 0.698 32.489 31.823 -0.054 0.000 0.981 75 V HN 1.131 nan 8.190 nan 0.000 0.478 76 A N 4.317 126.930 122.820 -0.344 0.000 2.140 76 A HA 0.781 5.101 4.320 -0.000 0.000 0.209 76 A C 0.885 178.243 177.584 -0.376 0.000 1.181 76 A CA 0.776 52.414 52.037 -0.666 0.000 0.824 76 A CB 0.272 18.562 19.000 -1.184 0.000 0.879 76 A HN 1.197 nan 8.150 nan 0.000 0.480 77 A N -2.120 120.544 122.820 -0.259 0.000 2.608 77 A HA 0.673 4.993 4.320 -0.000 0.000 0.292 77 A C -0.600 176.916 177.584 -0.113 0.000 1.066 77 A CA 0.244 52.178 52.037 -0.172 0.000 0.676 77 A CB 0.691 19.565 19.000 -0.209 0.000 1.277 77 A HN 0.531 nan 8.150 nan 0.000 0.413 78 T N -0.870 113.646 114.554 -0.064 0.000 2.894 78 T HA 0.772 5.122 4.350 -0.000 0.000 0.309 78 T C -0.462 174.228 174.700 -0.016 0.000 1.208 78 T CA 0.337 62.420 62.100 -0.028 0.000 1.016 78 T CB 1.680 70.559 68.868 0.018 0.000 1.192 78 T HN 2.304 nan 8.240 nan 0.000 0.491 79 G N 2.358 111.149 108.800 -0.015 0.000 2.673 79 G HA2 0.550 4.510 3.960 -0.000 0.000 0.292 79 G HA3 0.550 4.510 3.960 -0.000 0.000 0.292 79 G C -1.999 172.877 174.900 -0.040 0.000 1.450 79 G CA -0.612 44.480 45.100 -0.014 0.000 0.837 79 G HN 0.742 nan 8.290 nan 0.000 0.505 80 N N -0.411 118.258 118.700 -0.052 0.000 2.229 80 N HA 0.687 5.427 4.740 -0.000 0.000 0.298 80 N C -1.526 173.933 175.510 -0.086 0.000 1.114 80 N CA -0.731 52.255 53.050 -0.107 0.000 0.776 80 N CB 2.251 40.644 38.487 -0.158 0.000 1.501 80 N HN 0.611 nan 8.380 nan 0.000 0.474 81 I N 3.044 123.552 120.570 -0.102 0.000 2.478 81 I HA 0.490 4.660 4.170 -0.000 0.000 0.287 81 I C -1.111 174.930 176.117 -0.127 0.000 1.042 81 I CA -0.733 60.517 61.300 -0.083 0.000 1.067 81 I CB 0.999 38.961 38.000 -0.063 0.000 1.233 81 I HN 0.481 nan 8.210 nan 0.000 0.431 82 I N 8.001 128.484 120.570 -0.145 0.000 2.354 82 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 82 I C -0.504 175.530 176.117 -0.137 0.000 0.989 82 I CA -0.845 60.290 61.300 -0.275 0.000 1.188 82 I CB 1.569 39.331 38.000 -0.398 0.000 1.342 82 I HN 0.355 nan 8.210 nan 0.000 0.457 83 I N 5.935 126.403 120.570 -0.172 0.000 2.315 83 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 83 I C 0.173 176.243 176.117 -0.078 0.000 1.006 83 I CA -0.240 61.007 61.300 -0.089 0.000 1.265 83 I CB 1.020 38.940 38.000 -0.133 0.000 1.387 83 I HN 0.675 nan 8.210 nan 0.000 0.475 84 E N 6.142 126.353 120.200 0.019 0.000 2.187 84 E HA 0.429 4.779 4.350 -0.000 0.000 0.268 84 E C -0.790 175.865 176.600 0.093 0.000 0.896 84 E CA -0.943 55.478 56.400 0.034 0.000 0.766 84 E CB 2.016 31.765 29.700 0.081 0.000 1.142 84 E HN 0.460 nan 8.360 nan 0.000 0.408 85 R N 3.387 123.953 120.500 0.110 0.000 2.297 85 R HA 0.322 4.662 4.340 -0.000 0.000 0.308 85 R C -0.795 175.611 176.300 0.177 0.000 1.029 85 R CA -0.068 56.136 56.100 0.173 0.000 0.929 85 R CB 0.812 31.270 30.300 0.263 0.000 1.046 85 R HN 0.426 nan 8.270 nan 0.000 0.461 86 K N 3.393 123.914 120.400 0.202 0.000 2.316 86 K HA 0.410 4.730 4.320 -0.000 0.000 0.234 86 K C 0.595 177.288 176.600 0.155 0.000 1.054 86 K CA -0.891 55.502 56.287 0.176 0.000 0.879 86 K CB 1.290 33.922 32.500 0.220 0.000 1.252 86 K HN 0.450 nan 8.250 nan 0.000 0.471 87 I N 1.131 121.764 120.570 0.105 0.000 2.731 87 I HA -0.011 4.159 4.170 -0.000 0.000 0.260 87 I C 1.132 177.271 176.117 0.037 0.000 1.138 87 I CA 0.217 61.558 61.300 0.069 0.000 1.461 87 I CB 0.154 38.173 38.000 0.031 0.000 1.128 87 I HN 0.520 nan 8.210 nan 0.000 0.438 88 I N -0.746 119.835 120.570 0.019 0.000 3.161 88 I HA -0.074 4.096 4.170 -0.000 0.000 0.284 88 I C 0.426 176.469 176.117 -0.124 0.000 1.252 88 I CA -0.048 61.184 61.300 -0.113 0.000 1.374 88 I CB -0.040 37.875 38.000 -0.141 0.000 1.359 88 I HN 0.320 nan 8.210 nan 0.000 0.606 89 H N 1.579 120.553 119.070 -0.159 0.000 2.713 89 H HA -0.151 4.405 4.556 -0.000 0.000 0.311 89 H C -0.185 175.055 175.328 -0.148 0.000 1.175 89 H CA 0.996 56.881 56.048 -0.271 0.000 1.143 89 H CB -1.810 27.528 29.762 -0.706 0.000 1.434 89 H HN 0.910 nan 8.280 nan 0.000 0.418 90 E N -0.646 119.535 120.200 -0.031 0.000 2.230 90 E HA -0.237 4.113 4.350 -0.000 0.000 0.206 90 E C 0.430 177.071 176.600 0.068 0.000 1.309 90 E CA 0.595 57.005 56.400 0.017 0.000 0.697 90 E CB -1.275 28.431 29.700 0.010 0.000 1.146 90 E HN 0.621 nan 8.360 nan 0.000 0.363 91 L N -2.372 118.911 121.223 0.100 0.000 3.634 91 L HA -0.239 4.101 4.340 -0.000 0.000 0.423 91 L C 1.060 178.032 176.870 0.170 0.000 1.253 91 L CA 0.734 55.679 54.840 0.175 0.000 0.885 91 L CB -2.154 40.065 42.059 0.266 0.000 1.789 91 L HN 0.521 nan 8.230 nan 0.000 0.904 92 G N 0.359 109.261 108.800 0.170 0.000 2.614 92 G HA2 0.421 4.380 3.960 -0.000 0.000 0.239 92 G HA3 0.421 4.380 3.960 -0.000 0.000 0.239 92 G C -0.068 175.026 174.900 0.325 0.000 1.240 92 G CA -0.520 44.731 45.100 0.251 0.000 0.842 92 G HN 0.176 nan 8.290 nan 0.000 0.584 93 L N 0.430 121.832 121.223 0.298 0.000 2.275 93 L HA 0.386 4.726 4.340 -0.000 0.000 0.288 93 L C 0.079 177.005 176.870 0.093 0.000 1.046 93 L CA -0.676 54.265 54.840 0.168 0.000 0.805 93 L CB 1.548 43.661 42.059 0.091 0.000 1.193 93 L HN 0.519 nan 8.230 nan 0.000 0.426 94 C N 3.207 122.519 119.300 0.019 0.000 2.408 94 C HA 0.813 5.273 4.460 -0.000 0.000 0.321 94 C C 0.634 175.542 174.990 -0.137 0.000 1.245 94 C CA -0.491 58.409 59.018 -0.198 0.000 1.523 94 C CB 0.403 28.049 27.740 -0.157 0.000 2.178 94 C HN 0.902 nan 8.230 nan 0.000 0.488 95 G N 4.290 112.940 108.800 -0.251 0.000 2.377 95 G HA2 0.526 4.486 3.960 -0.000 0.000 0.299 95 G HA3 0.526 4.486 3.960 -0.000 0.000 0.299 95 G C -0.860 173.862 174.900 -0.297 0.000 1.150 95 G CA -0.074 44.919 45.100 -0.179 0.000 0.847 95 G HN 0.911 nan 8.290 nan 0.000 0.501 96 H N 2.071 121.065 119.070 -0.128 0.000 2.727 96 H HA 0.265 4.821 4.556 -0.000 0.000 0.330 96 H C -0.424 174.842 175.328 -0.102 0.000 0.986 96 H CA -0.359 55.626 56.048 -0.105 0.000 1.251 96 H CB 1.969 31.669 29.762 -0.104 0.000 1.493 96 H HN 0.255 nan 8.280 nan 0.000 0.515 97 I N 3.867 124.429 120.570 -0.013 0.000 2.395 97 I HA 0.105 4.275 4.170 -0.000 0.000 0.289 97 I C 0.182 176.283 176.117 -0.026 0.000 1.023 97 I CA -0.036 61.246 61.300 -0.030 0.000 1.350 97 I CB 0.805 38.779 38.000 -0.043 0.000 1.409 97 I HN 0.468 nan 8.210 nan 0.000 0.507 98 E N 4.426 124.617 120.200 -0.016 0.000 2.416 98 E HA 0.233 4.583 4.350 -0.000 0.000 0.273 98 E C -1.083 175.525 176.600 0.013 0.000 0.935 98 E CA -0.748 55.652 56.400 0.001 0.000 0.784 98 E CB 1.433 31.144 29.700 0.018 0.000 1.301 98 E HN 0.480 nan 8.360 nan 0.000 0.454 99 D N 0.872 121.289 120.400 0.029 0.000 2.697 99 D HA -0.158 4.482 4.640 -0.000 0.000 0.235 99 D C -0.250 176.070 176.300 0.033 0.000 1.167 99 D CA 0.685 54.711 54.000 0.044 0.000 0.656 99 D CB -0.982 39.863 40.800 0.075 0.000 1.025 99 D HN 0.243 nan 8.370 nan 0.000 0.419 100 I N 0.413 121.001 120.570 0.029 0.000 2.452 100 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 100 I C 0.960 177.081 176.117 0.008 0.000 1.079 100 I CA -0.567 60.749 61.300 0.027 0.000 1.387 100 I CB 0.539 38.580 38.000 0.069 0.000 1.404 100 I HN 0.212 nan 8.210 nan 0.000 0.522 101 A N 6.814 129.629 122.820 -0.008 0.000 2.437 101 A HA 0.669 4.989 4.320 -0.000 0.000 0.293 101 A C -1.087 176.473 177.584 -0.041 0.000 1.038 101 A CA -0.494 51.531 52.037 -0.019 0.000 0.708 101 A CB 1.457 20.459 19.000 0.002 0.000 1.251 101 A HN 0.324 nan 8.150 nan 0.000 0.409 102 V N 3.737 123.620 119.914 -0.053 0.000 2.370 102 V HA 0.258 4.378 4.120 -0.000 0.000 0.283 102 V C 0.597 176.693 176.094 0.002 0.000 1.023 102 V CA -0.985 61.282 62.300 -0.054 0.000 0.857 102 V CB 1.472 33.249 31.823 -0.075 0.000 0.985 102 V HN 0.951 nan 8.190 nan 0.000 0.443 103 N N 3.185 121.907 118.700 0.037 0.000 2.356 103 N HA -0.090 4.650 4.740 -0.000 0.000 0.252 103 N C 1.571 177.173 175.510 0.153 0.000 1.241 103 N CA 0.919 54.041 53.050 0.119 0.000 0.861 103 N CB 1.274 39.882 38.487 0.202 0.000 1.075 103 N HN 0.839 nan 8.380 nan 0.000 0.461 104 S N 3.458 119.211 115.700 0.089 0.000 2.440 104 S HA -0.118 4.352 4.470 -0.000 0.000 0.238 104 S C 1.282 175.899 174.600 0.030 0.000 1.010 104 S CA 0.972 59.199 58.200 0.046 0.000 0.972 104 S CB -0.041 63.169 63.200 0.017 0.000 0.774 104 S HN 0.671 nan 8.310 nan 0.000 0.501 105 K N -0.243 120.175 120.400 0.029 0.000 2.486 105 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 105 K C 0.086 176.520 176.600 -0.277 0.000 1.033 105 K CA 0.666 56.860 56.287 -0.155 0.000 1.004 105 K CB -0.068 32.261 32.500 -0.286 0.000 0.798 105 K HN 0.570 nan 8.250 nan 0.000 0.495 106 Y N 0.639 120.949 120.300 0.017 0.000 2.660 106 Y HA 0.207 4.757 4.550 -0.000 0.000 0.254 106 Y C 0.130 176.025 175.900 -0.009 0.000 1.176 106 Y CA -0.609 57.509 58.100 0.031 0.000 1.195 106 Y CB 0.390 38.878 38.460 0.046 0.000 1.190 106 Y HN -0.076 nan 8.280 nan 0.000 0.535 107 Q N -0.265 119.587 119.800 0.085 0.000 2.312 107 Q HA 0.424 4.764 4.340 -0.000 0.000 0.236 107 Q C 1.123 177.129 176.000 0.010 0.000 0.965 107 Q CA 0.518 56.334 55.803 0.020 0.000 0.894 107 Q CB 1.029 29.757 28.738 -0.017 0.000 1.225 107 Q HN 0.568 nan 8.270 nan 0.000 0.478 108 G N 0.681 109.472 108.800 -0.014 0.000 2.179 108 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 108 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 108 G C 0.342 175.255 174.900 0.022 0.000 0.977 108 G CA 0.709 45.807 45.100 -0.004 0.000 0.641 108 G HN 0.695 nan 8.290 nan 0.000 0.533 109 Q N -1.040 118.785 119.800 0.041 0.000 2.165 109 Q HA 0.502 4.842 4.340 -0.000 0.000 0.245 109 Q C 1.386 177.418 176.000 0.053 0.000 0.841 109 Q CA 0.275 56.118 55.803 0.067 0.000 1.078 109 Q CB 0.634 29.447 28.738 0.124 0.000 1.169 109 Q HN 1.603 nan 8.270 nan 0.000 0.475 110 G N 1.149 109.967 108.800 0.030 0.000 2.162 110 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.260 110 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.260 110 G C 0.614 175.501 174.900 -0.021 0.000 0.976 110 G CA 0.450 45.568 45.100 0.029 0.000 0.655 110 G HN 0.408 nan 8.290 nan 0.000 0.533 111 L N 0.230 121.399 121.223 -0.090 0.000 2.141 111 L HA 0.045 4.385 4.340 -0.000 0.000 0.209 111 L C 3.050 179.851 176.870 -0.115 0.000 1.094 111 L CA 1.694 56.410 54.840 -0.207 0.000 0.763 111 L CB -0.789 41.077 42.059 -0.321 0.000 0.908 111 L HN 0.387 nan 8.230 nan 0.000 0.437 112 G N 0.270 109.040 108.800 -0.051 0.000 2.433 112 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.216 112 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.216 112 G C 1.671 176.702 174.900 0.218 0.000 1.186 112 G CA 0.906 46.023 45.100 0.027 0.000 0.779 112 G HN 0.282 nan 8.290 nan 0.000 0.543 113 K N -0.003 120.549 120.400 0.254 0.000 2.097 113 K HA 0.068 4.388 4.320 -0.000 0.000 0.206 113 K C 2.524 179.138 176.600 0.024 0.000 1.049 113 K CA 0.763 57.104 56.287 0.091 0.000 0.933 113 K CB -0.272 32.240 32.500 0.019 0.000 0.717 113 K HN 0.331 nan 8.250 nan 0.000 0.442 114 L N 0.800 122.020 121.223 -0.004 0.000 2.046 114 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 114 L C 2.500 179.351 176.870 -0.032 0.000 1.077 114 L CA 0.633 55.453 54.840 -0.033 0.000 0.747 114 L CB -0.498 41.511 42.059 -0.084 0.000 0.896 114 L HN 0.298 nan 8.230 nan 0.000 0.432 115 L N -0.122 121.076 121.223 -0.041 0.000 2.017 115 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 115 L C 2.388 179.264 176.870 0.010 0.000 1.073 115 L CA 1.790 56.609 54.840 -0.034 0.000 0.745 115 L CB -0.457 41.574 42.059 -0.046 0.000 0.894 115 L HN 0.057 nan 8.230 nan 0.000 0.432 116 I N -0.031 120.569 120.570 0.050 0.000 2.226 116 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 116 I C 2.171 178.335 176.117 0.078 0.000 1.100 116 I CA 1.284 62.636 61.300 0.087 0.000 1.374 116 I CB -1.460 36.604 38.000 0.107 0.000 1.057 116 I HN 0.316 nan 8.210 nan 0.000 0.413 117 D N 0.529 120.958 120.400 0.048 0.000 2.149 117 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 117 D C 2.259 178.567 176.300 0.012 0.000 0.990 117 D CA 1.004 55.024 54.000 0.035 0.000 0.839 117 D CB -0.138 40.672 40.800 0.017 0.000 0.948 117 D HN 0.354 nan 8.370 nan 0.000 0.460 118 Q N 0.046 119.845 119.800 -0.001 0.000 2.079 118 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 118 Q C 2.661 178.641 176.000 -0.033 0.000 0.974 118 Q CA 0.457 56.250 55.803 -0.017 0.000 0.840 118 Q CB -0.298 28.427 28.738 -0.020 0.000 0.898 118 Q HN 0.389 nan 8.270 nan 0.000 0.430 119 L N -0.133 121.075 121.223 -0.025 0.000 2.083 119 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 119 L C 2.449 179.262 176.870 -0.094 0.000 1.083 119 L CA 0.642 55.456 54.840 -0.045 0.000 0.752 119 L CB -0.531 41.516 42.059 -0.020 0.000 0.899 119 L HN 0.013 nan 8.230 nan 0.000 0.433 120 V N -0.460 119.403 119.914 -0.084 0.000 2.343 120 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 120 V C 2.575 178.528 176.094 -0.235 0.000 1.051 120 V CA 2.346 64.506 62.300 -0.234 0.000 1.036 120 V CB -0.679 31.075 31.823 -0.114 0.000 0.654 120 V HN 0.481 nan 8.190 nan 0.000 0.451 121 T N 0.371 114.879 114.554 -0.077 0.000 2.652 121 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 121 T C 1.805 176.452 174.700 -0.088 0.000 1.039 121 T CA 2.056 64.139 62.100 -0.028 0.000 1.153 121 T CB -0.327 68.526 68.868 -0.024 0.000 0.863 121 T HN 0.350 nan 8.240 nan 0.000 0.428 122 I N 1.003 121.494 120.570 -0.132 0.000 2.163 122 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 122 I C 2.876 178.880 176.117 -0.188 0.000 1.085 122 I CA 1.409 62.583 61.300 -0.210 0.000 1.347 122 I CB -0.762 37.154 38.000 -0.139 0.000 1.044 122 I HN 0.332 nan 8.210 nan 0.000 0.408 123 G N 0.619 109.323 108.800 -0.159 0.000 2.421 123 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 123 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 123 G C 1.432 176.291 174.900 -0.069 0.000 1.171 123 G CA 0.492 45.506 45.100 -0.145 0.000 0.775 123 G HN 0.186 nan 8.290 nan 0.000 0.543 124 F N 1.576 121.495 119.950 -0.052 0.000 2.234 124 F HA 0.071 4.598 4.527 -0.000 0.000 0.299 124 F C 2.280 178.048 175.800 -0.053 0.000 1.087 124 F CA 0.538 58.505 58.000 -0.054 0.000 1.340 124 F CB -0.404 38.553 39.000 -0.073 0.000 1.031 124 F HN 0.090 nan 8.300 nan 0.000 0.500 125 D N -1.421 119.022 120.400 0.072 0.000 2.264 125 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 125 D C 1.807 178.088 176.300 -0.032 0.000 0.966 125 D CA 1.032 55.010 54.000 -0.037 0.000 0.864 125 D CB -0.309 40.395 40.800 -0.160 0.000 0.933 125 D HN 0.239 nan 8.370 nan 0.000 0.499 126 Y N -0.155 120.160 120.300 0.025 0.000 2.546 126 Y HA 0.247 4.797 4.550 -0.000 0.000 0.287 126 Y C 1.903 177.811 175.900 0.014 0.000 1.158 126 Y CA 0.388 58.489 58.100 0.001 0.000 1.307 126 Y CB 0.260 38.705 38.460 -0.024 0.000 1.036 126 Y HN 0.045 nan 8.280 nan 0.000 0.532 127 G N -1.241 107.676 108.800 0.195 0.000 2.144 127 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 127 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 127 G C 0.082 175.082 174.900 0.167 0.000 0.988 127 G CA -0.259 44.930 45.100 0.148 0.000 0.659 127 G HN 0.217 nan 8.290 nan 0.000 0.522 128 C N 0.957 120.375 119.300 0.198 0.000 2.642 128 C HA 0.364 4.824 4.460 -0.000 0.000 0.420 128 C C 2.014 177.143 174.990 0.232 0.000 1.349 128 C CA 0.642 59.749 59.018 0.148 0.000 1.821 128 C CB -0.878 26.868 27.740 0.009 0.000 2.637 128 C HN 0.622 nan 8.230 nan 0.000 0.605 129 Y N 1.893 122.250 120.300 0.095 0.000 2.395 129 Y HA 0.159 4.709 4.550 -0.000 0.000 0.293 129 Y C 0.724 176.663 175.900 0.065 0.000 1.123 129 Y CA 0.686 58.800 58.100 0.023 0.000 1.227 129 Y CB -0.276 38.138 38.460 -0.077 0.000 1.012 129 Y HN 0.701 nan 8.280 nan 0.000 0.552 130 K N 0.028 120.191 120.400 -0.395 0.000 2.579 130 K HA 0.606 4.926 4.320 -0.000 0.000 0.284 130 K C -1.925 174.466 176.600 -0.347 0.000 0.990 130 K CA -0.832 55.279 56.287 -0.294 0.000 0.880 130 K CB 1.573 33.784 32.500 -0.481 0.000 1.488 130 K HN 0.135 nan 8.250 nan 0.000 0.425 131 I N 2.829 123.226 120.570 -0.288 0.000 2.533 131 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 131 I C -0.440 175.589 176.117 -0.147 0.000 1.056 131 I CA -1.042 60.075 61.300 -0.305 0.000 1.057 131 I CB 1.922 39.678 38.000 -0.406 0.000 1.240 131 I HN 0.685 nan 8.210 nan 0.000 0.423 132 I N 4.801 125.259 120.570 -0.186 0.000 2.957 132 I HA 0.875 5.045 4.170 -0.000 0.000 0.310 132 I C -1.433 174.632 176.117 -0.088 0.000 1.063 132 I CA -0.967 60.279 61.300 -0.090 0.000 1.033 132 I CB 2.248 40.135 38.000 -0.188 0.000 1.230 132 I HN 0.497 nan 8.210 nan 0.000 0.447 133 L N 0.130 121.284 121.223 -0.113 0.000 2.671 133 L HA 0.706 5.046 4.340 -0.000 0.000 0.259 133 L C -1.844 174.891 176.870 -0.225 0.000 1.021 133 L CA -0.563 54.155 54.840 -0.203 0.000 0.871 133 L CB 1.771 43.602 42.059 -0.380 0.000 1.472 133 L HN 0.497 nan 8.230 nan 0.000 0.410 134 D N 0.722 121.007 120.400 -0.192 0.000 2.248 134 D HA 0.739 5.379 4.640 -0.000 0.000 0.246 134 D C -0.796 175.387 176.300 -0.194 0.000 1.027 134 D CA 0.019 53.927 54.000 -0.153 0.000 0.853 134 D CB 2.229 42.988 40.800 -0.067 0.000 1.243 134 D HN 1.040 nan 8.370 nan 0.000 0.462 135 C N -0.354 118.852 119.300 -0.157 0.000 3.236 135 C HA 0.547 5.007 4.460 -0.000 0.000 0.312 135 C C -0.506 174.478 174.990 -0.010 0.000 1.374 135 C CA -0.926 58.039 59.018 -0.088 0.000 1.455 135 C CB 1.823 29.494 27.740 -0.116 0.000 1.834 135 C HN 0.440 nan 8.230 nan 0.000 0.460 136 D N 1.348 121.767 120.400 0.031 0.000 2.339 136 D HA 0.123 4.763 4.640 -0.000 0.000 0.245 136 D C 1.085 177.415 176.300 0.048 0.000 1.115 136 D CA -0.001 54.018 54.000 0.032 0.000 0.917 136 D CB 0.871 41.689 40.800 0.030 0.000 1.192 136 D HN 0.627 nan 8.370 nan 0.000 0.428 137 E N 1.268 121.490 120.200 0.037 0.000 2.086 137 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 137 E C 1.765 178.399 176.600 0.056 0.000 1.012 137 E CA 1.317 57.742 56.400 0.042 0.000 0.812 137 E CB -0.046 29.672 29.700 0.030 0.000 0.743 137 E HN 0.566 nan 8.360 nan 0.000 0.453 138 K N 0.038 120.466 120.400 0.047 0.000 2.442 138 K HA -0.053 4.267 4.320 -0.000 0.000 0.198 138 K C 1.133 177.772 176.600 0.065 0.000 1.044 138 K CA 1.066 57.379 56.287 0.044 0.000 0.948 138 K CB 0.034 32.548 32.500 0.023 0.000 0.762 138 K HN -0.059 nan 8.250 nan 0.000 0.472 139 N N 0.735 119.499 118.700 0.107 0.000 2.205 139 N HA 0.035 4.775 4.740 -0.000 0.000 0.201 139 N C 1.335 177.024 175.510 0.298 0.000 1.128 139 N CA 0.087 53.243 53.050 0.177 0.000 0.867 139 N CB 0.656 39.273 38.487 0.217 0.000 0.996 139 N HN -0.025 nan 8.380 nan 0.000 0.503 140 V N 1.686 121.724 119.914 0.208 0.000 2.324 140 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 140 V C 2.214 178.418 176.094 0.183 0.000 1.060 140 V CA 1.697 64.116 62.300 0.199 0.000 1.042 140 V CB -0.237 31.654 31.823 0.114 0.000 0.650 140 V HN 0.293 nan 8.190 nan 0.000 0.450 141 K N -0.883 119.600 120.400 0.137 0.000 2.057 141 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 141 K C 2.097 178.748 176.600 0.086 0.000 1.049 141 K CA 1.871 58.218 56.287 0.099 0.000 0.931 141 K CB -0.405 32.142 32.500 0.078 0.000 0.714 141 K HN 0.483 nan 8.250 nan 0.000 0.440 142 F N 0.981 120.898 119.950 -0.056 0.000 2.095 142 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 142 F C 1.847 177.510 175.800 -0.228 0.000 1.104 142 F CA 1.527 59.421 58.000 -0.175 0.000 1.232 142 F CB -0.551 38.264 39.000 -0.308 0.000 0.987 142 F HN -0.011 nan 8.300 nan 0.000 0.475 143 Y N 0.844 121.052 120.300 -0.152 0.000 2.293 143 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 143 Y C 2.391 178.216 175.900 -0.126 0.000 1.137 143 Y CA 1.687 59.598 58.100 -0.315 0.000 1.202 143 Y CB -0.548 37.776 38.460 -0.226 0.000 0.990 143 Y HN 0.215 nan 8.280 nan 0.000 0.537 144 E N 0.016 120.261 120.200 0.074 0.000 2.150 144 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 144 E C 1.856 178.452 176.600 -0.008 0.000 0.985 144 E CA 0.685 57.133 56.400 0.080 0.000 0.814 144 E CB -0.072 29.670 29.700 0.069 0.000 0.752 144 E HN 0.319 nan 8.360 nan 0.000 0.466 145 K N 0.191 120.521 120.400 -0.116 0.000 2.362 145 K HA -0.056 4.264 4.320 -0.000 0.000 0.200 145 K C 1.483 177.978 176.600 -0.174 0.000 1.046 145 K CA 0.602 56.801 56.287 -0.146 0.000 0.952 145 K CB -0.002 32.382 32.500 -0.193 0.000 0.753 145 K HN 0.220 nan 8.250 nan 0.000 0.466 146 C N 0.150 119.331 119.300 -0.199 0.000 2.754 146 C HA 0.245 4.705 4.460 -0.000 0.000 0.276 146 C C 1.438 176.508 174.990 0.133 0.000 1.264 146 C CA 0.172 59.145 59.018 -0.074 0.000 1.700 146 C CB -0.656 26.996 27.740 -0.147 0.000 1.885 146 C HN 0.699 nan 8.230 nan 0.000 0.607 147 G N 0.225 109.083 108.800 0.096 0.000 2.175 147 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 147 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 147 G C -0.098 174.806 174.900 0.007 0.000 0.982 147 G CA -0.362 44.756 45.100 0.030 0.000 0.641 147 G HN 0.380 nan 8.290 nan 0.000 0.527 148 F N 1.986 121.935 119.950 -0.002 0.000 2.370 148 F HA 0.666 5.193 4.527 -0.000 0.000 0.324 148 F C 1.083 176.890 175.800 0.012 0.000 1.116 148 F CA -0.047 57.961 58.000 0.013 0.000 1.123 148 F CB 1.706 40.726 39.000 0.033 0.000 1.238 148 F HN 0.294 nan 8.300 nan 0.000 0.536 149 S N 0.048 115.857 115.700 0.182 0.000 2.570 149 S HA 0.384 4.854 4.470 -0.000 0.000 0.286 149 S C -0.931 173.730 174.600 0.102 0.000 1.099 149 S CA -1.251 57.014 58.200 0.108 0.000 0.913 149 S CB 1.320 64.550 63.200 0.051 0.000 1.085 149 S HN 0.643 nan 8.310 nan 0.000 0.480 150 N N 0.387 119.132 118.700 0.075 0.000 2.447 150 N HA 0.349 5.089 4.740 -0.000 0.000 0.263 150 N C 0.671 176.208 175.510 0.045 0.000 1.226 150 N CA 0.307 53.391 53.050 0.056 0.000 0.906 150 N CB 0.436 38.950 38.487 0.046 0.000 1.060 150 N HN 0.791 nan 8.380 nan 0.000 0.468 151 A N 2.516 125.359 122.820 0.039 0.000 2.390 151 A HA 0.506 4.826 4.320 -0.000 0.000 0.225 151 A C 0.670 178.271 177.584 0.029 0.000 1.232 151 A CA 0.518 52.575 52.037 0.034 0.000 0.964 151 A CB 0.244 19.264 19.000 0.033 0.000 1.064 151 A HN 0.811 nan 8.150 nan 0.000 0.525 152 G N -1.618 107.196 108.800 0.024 0.000 2.323 152 G HA2 0.441 4.401 3.960 -0.000 0.000 0.291 152 G HA3 0.441 4.401 3.960 -0.000 0.000 0.291 152 G C -1.812 173.097 174.900 0.016 0.000 1.278 152 G CA 0.083 45.196 45.100 0.022 0.000 0.860 152 G HN 0.542 nan 8.290 nan 0.000 0.504 153 V N 0.759 120.683 119.914 0.017 0.000 2.495 153 V HA 0.553 4.673 4.120 -0.000 0.000 0.298 153 V C 0.105 176.206 176.094 0.012 0.000 1.031 153 V CA -0.662 61.646 62.300 0.013 0.000 0.871 153 V CB 1.589 33.421 31.823 0.015 0.000 0.988 153 V HN 0.782 nan 8.190 nan 0.000 0.432 154 E N 5.207 125.410 120.200 0.007 0.000 2.223 154 E HA 0.355 4.705 4.350 -0.000 0.000 0.282 154 E C -0.968 175.638 176.600 0.011 0.000 1.046 154 E CA -0.564 55.840 56.400 0.007 0.000 0.857 154 E CB 0.705 30.405 29.700 -0.001 0.000 1.055 154 E HN 0.468 nan 8.360 nan 0.000 0.409 155 M N 3.294 122.903 119.600 0.014 0.000 2.578 155 M HA 0.289 4.769 4.480 -0.000 0.000 0.321 155 M C -0.327 175.981 176.300 0.015 0.000 1.182 155 M CA -0.617 54.692 55.300 0.014 0.000 0.965 155 M CB 1.486 34.095 32.600 0.016 0.000 1.694 155 M HN 0.595 nan 8.290 nan 0.000 0.461 156 Q N 1.338 121.146 119.800 0.013 0.000 2.462 156 Q HA 0.880 5.220 4.340 -0.000 0.000 0.285 156 Q C -1.912 174.095 176.000 0.013 0.000 1.035 156 Q CA -0.923 54.889 55.803 0.014 0.000 0.799 156 Q CB 3.246 31.992 28.738 0.013 0.000 1.452 156 Q HN 0.783 nan 8.270 nan 0.000 0.404 157 I N 0.648 121.226 120.570 0.013 0.000 2.656 157 I HA 0.535 4.705 4.170 -0.000 0.000 0.292 157 I C -1.420 174.704 176.117 0.012 0.000 1.144 157 I CA -0.743 60.564 61.300 0.012 0.000 1.038 157 I CB 1.999 40.006 38.000 0.011 0.000 1.244 157 I HN 0.703 nan 8.210 nan 0.000 0.420 158 R N 5.527 126.034 120.500 0.011 0.000 2.787 158 R HA 0.462 4.802 4.340 -0.000 0.000 0.271 158 R C -0.670 175.635 176.300 0.010 0.000 0.993 158 R CA -0.979 55.127 56.100 0.011 0.000 0.993 158 R CB 2.250 32.557 30.300 0.011 0.000 1.155 158 R HN 0.531 nan 8.270 nan 0.000 0.486 159 K N 0.000 120.406 120.400 0.010 0.000 2.780 159 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 159 K CA 0.000 56.292 56.287 0.008 0.000 0.838 159 K CB 0.000 32.505 32.500 0.008 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543