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 1szz_1_G DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFTT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 V N 1.826 121.725 119.914 -0.025 0.000 2.435 2 V HA 0.618 4.738 4.120 0.000 0.000 0.290 2 V C 0.199 176.253 176.094 -0.067 0.000 1.030 2 V CA -0.629 61.635 62.300 -0.060 0.000 0.881 2 V CB 1.423 33.161 31.823 -0.140 0.000 0.983 2 V HN 0.806 nan 8.190 nan 0.000 0.445 3 R N 2.399 122.862 120.500 -0.061 0.000 2.758 3 R HA 0.502 4.842 4.340 0.000 0.000 0.265 3 R C -0.370 175.895 176.300 -0.058 0.000 1.016 3 R CA -1.038 55.033 56.100 -0.050 0.000 1.040 3 R CB 1.976 32.256 30.300 -0.034 0.000 1.152 3 R HN 0.597 nan 8.270 nan 0.000 0.503 4 K N 1.660 122.036 120.400 -0.041 0.000 2.326 4 K HA 0.220 4.540 4.320 0.000 0.000 0.275 4 K C -0.436 176.152 176.600 -0.020 0.000 1.018 4 K CA -0.111 56.156 56.287 -0.032 0.000 0.962 4 K CB 0.541 33.029 32.500 -0.019 0.000 0.953 4 K HN 0.418 nan 8.250 nan 0.000 0.475 5 I N 5.727 126.291 120.570 -0.010 0.000 2.359 5 I HA 0.164 4.335 4.170 0.000 0.000 0.294 5 I C -0.085 176.043 176.117 0.018 0.000 0.987 5 I CA -0.900 60.401 61.300 0.003 0.000 1.225 5 I CB 1.293 39.301 38.000 0.013 0.000 1.366 5 I HN 0.463 nan 8.210 nan 0.000 0.466 6 L N 6.553 127.789 121.223 0.021 0.000 2.410 6 L HA 0.319 4.659 4.340 0.000 0.000 0.273 6 L C 0.379 177.277 176.870 0.047 0.000 1.152 6 L CA -0.518 54.340 54.840 0.030 0.000 0.855 6 L CB -0.084 41.991 42.059 0.027 0.000 1.129 6 L HN 0.516 nan 8.230 nan 0.000 0.463 7 R N 3.278 123.805 120.500 0.046 0.000 2.500 7 R HA 0.368 4.708 4.340 0.000 0.000 0.277 7 R C -0.163 176.167 176.300 0.051 0.000 1.026 7 R CA -0.960 55.175 56.100 0.057 0.000 1.058 7 R CB 1.257 31.590 30.300 0.055 0.000 1.078 7 R HN 0.658 nan 8.270 nan 0.000 0.509 8 M N 1.454 121.088 119.600 0.055 0.000 2.284 8 M HA 0.045 4.525 4.480 0.000 0.000 0.351 8 M C 0.515 176.829 176.300 0.024 0.000 1.443 8 M CA 1.988 57.307 55.300 0.032 0.000 1.031 8 M CB 0.135 32.748 32.600 0.021 0.000 1.893 8 M HN 0.960 nan 8.290 nan 0.000 0.456 9 G N 3.251 112.058 108.800 0.011 0.000 3.288 9 G HA2 -0.188 3.772 3.960 0.000 0.000 0.195 9 G HA3 -0.188 3.772 3.960 0.000 0.000 0.195 9 G C -0.243 174.662 174.900 0.008 0.000 1.093 9 G CA -0.062 45.044 45.100 0.010 0.000 0.852 9 G HN 0.722 nan 8.290 nan 0.000 0.453 10 D N 2.932 123.339 120.400 0.013 0.000 2.417 10 D HA 0.247 4.887 4.640 0.000 0.000 0.250 10 D C -0.263 176.041 176.300 0.006 0.000 1.166 10 D CA -0.762 53.245 54.000 0.012 0.000 0.881 10 D CB 1.875 42.685 40.800 0.017 0.000 1.164 10 D HN 0.214 nan 8.370 nan 0.000 0.467 11 P HA -0.134 nan 4.420 nan 0.000 0.222 11 P C 1.839 179.139 177.300 -0.001 0.000 1.147 11 P CA 0.214 63.312 63.100 -0.003 0.000 0.790 11 P CB 0.421 32.119 31.700 -0.003 0.000 0.780 12 I N 0.067 120.640 120.570 0.005 0.000 2.248 12 I HA -0.210 3.960 4.170 0.000 0.000 0.248 12 I C 2.389 178.512 176.117 0.010 0.000 1.107 12 I CA 1.306 62.611 61.300 0.008 0.000 1.373 12 I CB -1.287 36.720 38.000 0.011 0.000 1.055 12 I HN 0.011 nan 8.210 nan 0.000 0.418 13 L N -0.023 121.208 121.223 0.014 0.000 2.456 13 L HA -0.132 4.208 4.340 0.000 0.000 0.224 13 L C 2.058 178.923 176.870 -0.010 0.000 1.148 13 L CA 0.645 55.498 54.840 0.021 0.000 0.825 13 L CB -0.398 41.678 42.059 0.028 0.000 0.937 13 L HN 0.208 nan 8.230 nan 0.000 0.450 14 R N -0.341 120.148 120.500 -0.018 0.000 2.397 14 R HA 0.217 4.558 4.340 0.000 0.000 0.241 14 R C 0.261 176.544 176.300 -0.027 0.000 0.914 14 R CA 0.085 56.164 56.100 -0.034 0.000 1.071 14 R CB 0.183 30.461 30.300 -0.036 0.000 1.116 14 R HN 0.271 nan 8.270 nan 0.000 0.524 15 K N 0.918 121.309 120.400 -0.014 0.000 2.098 15 K HA 0.395 4.715 4.320 0.000 0.000 0.261 15 K C 0.144 176.739 176.600 -0.009 0.000 0.987 15 K CA -0.502 55.779 56.287 -0.011 0.000 0.916 15 K CB 1.408 33.906 32.500 -0.005 0.000 1.039 15 K HN -0.139 nan 8.250 nan 0.000 0.455 16 I N 2.059 122.623 120.570 -0.009 0.000 2.416 16 I HA 0.009 4.180 4.170 0.000 0.000 0.288 16 I C 0.129 176.246 176.117 0.001 0.000 1.051 16 I CA -0.043 61.253 61.300 -0.006 0.000 1.375 16 I CB 1.145 39.139 38.000 -0.009 0.000 1.407 16 I HN 0.504 nan 8.210 nan 0.000 0.516 17 S N 5.994 121.697 115.700 0.006 0.000 2.565 17 S HA 0.176 4.646 4.470 0.000 0.000 0.276 17 S C -0.068 174.540 174.600 0.012 0.000 1.326 17 S CA -0.804 57.404 58.200 0.012 0.000 1.045 17 S CB 0.707 63.917 63.200 0.017 0.000 0.918 17 S HN 0.642 nan 8.310 nan 0.000 0.505 18 E N 1.581 121.790 120.200 0.015 0.000 2.227 18 E HA 0.509 4.859 4.350 0.000 0.000 0.268 18 E C -3.013 173.598 176.600 0.019 0.000 0.990 18 E CA -2.581 53.827 56.400 0.014 0.000 0.856 18 E CB 0.105 29.811 29.700 0.010 0.000 1.159 18 E HN 0.157 nan 8.360 nan 0.000 0.401 19 P HA -0.119 nan 4.420 nan 0.000 0.270 19 P C -0.848 176.459 177.300 0.012 0.000 1.216 19 P CA 0.038 63.147 63.100 0.016 0.000 0.788 19 P CB 0.395 32.100 31.700 0.008 0.000 0.883 20 V N 0.808 120.726 119.914 0.008 0.000 2.459 20 V HA 0.355 4.476 4.120 0.000 0.000 0.295 20 V C 0.590 176.653 176.094 -0.052 0.000 1.029 20 V CA -0.524 61.765 62.300 -0.018 0.000 0.874 20 V CB 1.287 33.105 31.823 -0.008 0.000 0.985 20 V HN 0.654 nan 8.190 nan 0.000 0.438 21 T N 0.632 115.141 114.554 -0.075 0.000 2.904 21 T HA 0.429 4.779 4.350 0.000 0.000 0.290 21 T C 1.204 175.835 174.700 -0.114 0.000 1.018 21 T CA 0.215 62.268 62.100 -0.078 0.000 1.075 21 T CB 1.388 70.217 68.868 -0.064 0.000 0.986 21 T HN 0.920 nan 8.240 nan 0.000 0.523 22 E N 0.932 121.078 120.200 -0.090 0.000 2.455 22 E HA -0.101 4.249 4.350 0.000 0.000 0.202 22 E C 1.202 177.735 176.600 -0.111 0.000 1.045 22 E CA 1.476 57.818 56.400 -0.097 0.000 0.872 22 E CB -0.842 28.816 29.700 -0.071 0.000 0.792 22 E HN 0.834 nan 8.360 nan 0.000 0.542 23 D N -0.307 120.026 120.400 -0.112 0.000 2.414 23 D HA 0.022 4.662 4.640 0.000 0.000 0.237 23 D C 1.830 178.041 176.300 -0.148 0.000 0.975 23 D CA 0.733 54.672 54.000 -0.102 0.000 0.917 23 D CB -0.297 40.462 40.800 -0.067 0.000 1.061 23 D HN 0.565 nan 8.370 nan 0.000 0.480 24 E N 0.693 120.787 120.200 -0.178 0.000 2.147 24 E HA -0.201 4.149 4.350 0.000 0.000 0.199 24 E C 1.994 178.290 176.600 -0.507 0.000 1.005 24 E CA 1.023 57.283 56.400 -0.232 0.000 0.810 24 E CB -0.411 29.170 29.700 -0.200 0.000 0.736 24 E HN 0.422 nan 8.360 nan 0.000 0.460 25 I N -0.985 119.155 120.570 -0.716 0.000 3.010 25 I HA -0.214 3.956 4.170 0.000 0.000 0.271 25 I C 1.769 177.690 176.117 -0.328 0.000 1.293 25 I CA 1.445 62.111 61.300 -1.057 0.000 1.452 25 I CB -0.244 37.407 38.000 -0.581 0.000 1.082 25 I HN -0.045 nan 8.210 nan 0.000 0.484 26 Q N 0.673 120.379 119.800 -0.156 0.000 2.378 26 Q HA 0.301 4.641 4.340 0.000 0.000 0.229 26 Q C 1.225 177.258 176.000 0.054 0.000 0.882 26 Q CA 0.615 56.416 55.803 -0.004 0.000 0.936 26 Q CB 0.238 28.963 28.738 -0.023 0.000 1.092 26 Q HN 0.727 nan 8.270 nan 0.000 0.535 27 T N 0.317 114.898 114.554 0.045 0.000 2.946 27 T HA 0.153 4.504 4.350 0.000 0.000 0.312 27 T C 1.133 175.919 174.700 0.144 0.000 1.066 27 T CA 0.772 62.922 62.100 0.085 0.000 1.138 27 T CB 0.269 69.188 68.868 0.085 0.000 1.014 27 T HN 0.241 nan 8.240 nan 0.000 0.544 28 K N 1.669 122.128 120.400 0.098 0.000 2.211 28 K HA 0.190 4.510 4.320 0.000 0.000 0.203 28 K C 2.442 179.101 176.600 0.098 0.000 1.050 28 K CA 1.901 58.242 56.287 0.091 0.000 0.945 28 K CB -1.473 31.062 32.500 0.057 0.000 0.732 28 K HN 0.994 nan 8.250 nan 0.000 0.451 29 E N 0.100 120.362 120.200 0.103 0.000 2.110 29 E HA -0.085 4.265 4.350 0.000 0.000 0.193 29 E C 1.814 178.490 176.600 0.127 0.000 0.988 29 E CA 1.337 57.794 56.400 0.094 0.000 0.804 29 E CB -0.765 28.986 29.700 0.086 0.000 0.745 29 E HN 0.717 nan 8.360 nan 0.000 0.458 30 F N 1.994 121.959 119.950 0.024 0.000 2.031 30 F HA -0.045 4.482 4.527 0.000 0.000 0.295 30 F C 2.915 178.739 175.800 0.040 0.000 1.133 30 F CA 3.436 61.453 58.000 0.030 0.000 1.188 30 F CB -0.760 38.258 39.000 0.030 0.000 0.974 30 F HN 0.300 nan 8.300 nan 0.000 0.473 31 K N 0.538 120.959 120.400 0.036 0.000 2.127 31 K HA -0.240 4.080 4.320 0.000 0.000 0.208 31 K C 2.136 178.672 176.600 -0.107 0.000 1.047 31 K CA 2.675 58.918 56.287 -0.073 0.000 0.927 31 K CB -2.024 30.517 32.500 0.069 0.000 0.716 31 K HN 0.598 nan 8.250 nan 0.000 0.450 32 K N 0.305 120.675 120.400 -0.051 0.000 2.097 32 K HA 0.209 4.529 4.320 0.000 0.000 0.205 32 K C 2.283 178.843 176.600 -0.066 0.000 1.050 32 K CA 1.433 57.698 56.287 -0.036 0.000 0.938 32 K CB -0.770 31.728 32.500 -0.004 0.000 0.718 32 K HN 0.381 nan 8.250 nan 0.000 0.442 33 L N 0.837 121.992 121.223 -0.114 0.000 1.970 33 L HA -0.131 4.209 4.340 0.000 0.000 0.212 33 L C 2.337 179.118 176.870 -0.147 0.000 1.071 33 L CA 1.635 56.401 54.840 -0.124 0.000 0.751 33 L CB -0.367 41.605 42.059 -0.145 0.000 0.889 33 L HN 0.384 nan 8.230 nan 0.000 0.432 34 I N 0.233 120.642 120.570 -0.267 0.000 2.074 34 I HA -0.414 3.756 4.170 0.000 0.000 0.238 34 I C 3.013 179.170 176.117 0.067 0.000 1.037 34 I CA 2.332 63.549 61.300 -0.138 0.000 1.301 34 I CB -2.066 35.828 38.000 -0.177 0.000 1.016 34 I HN 0.405 nan 8.210 nan 0.000 0.400 35 R N 0.933 121.457 120.500 0.039 0.000 2.133 35 R HA -0.268 4.073 4.340 0.000 0.000 0.245 35 R C 1.938 178.291 176.300 0.090 0.000 1.137 35 R CA 2.486 58.632 56.100 0.076 0.000 0.947 35 R CB -1.960 28.348 30.300 0.014 0.000 0.865 35 R HN 0.504 nan 8.270 nan 0.000 0.437 36 D N 0.180 120.596 120.400 0.027 0.000 2.092 36 D HA -0.147 4.494 4.640 0.000 0.000 0.193 36 D C 2.172 178.480 176.300 0.014 0.000 0.994 36 D CA 1.893 55.901 54.000 0.014 0.000 0.828 36 D CB -0.344 40.448 40.800 -0.014 0.000 0.963 36 D HN 0.557 nan 8.370 nan 0.000 0.450 37 M N -0.576 119.011 119.600 -0.023 0.000 2.082 37 M HA -0.208 4.273 4.480 0.000 0.000 0.258 37 M C 2.204 178.460 176.300 -0.073 0.000 1.071 37 M CA 1.456 56.704 55.300 -0.087 0.000 1.103 37 M CB -0.539 31.955 32.600 -0.175 0.000 1.307 37 M HN -0.006 nan 8.290 nan 0.000 0.409 38 F N 0.552 120.481 119.950 -0.035 0.000 2.025 38 F HA -0.266 4.261 4.527 0.000 0.000 0.297 38 F C 2.726 178.526 175.800 0.001 0.000 1.132 38 F CA 2.085 60.075 58.000 -0.016 0.000 1.191 38 F CB -1.086 37.904 39.000 -0.018 0.000 0.963 38 F HN 0.147 nan 8.300 nan 0.000 0.481 39 T N -0.987 113.698 114.554 0.219 0.000 2.760 39 T HA -0.233 4.117 4.350 0.000 0.000 0.269 39 T C 1.787 176.553 174.700 0.110 0.000 1.047 39 T CA 1.923 64.103 62.100 0.134 0.000 1.139 39 T CB -0.653 68.266 68.868 0.084 0.000 0.855 39 T HN 0.318 nan 8.240 nan 0.000 0.471 40 T N 1.642 116.236 114.554 0.068 0.000 2.809 40 T HA 0.096 4.446 4.350 0.000 0.000 0.260 40 T C 1.930 176.669 174.700 0.064 0.000 1.039 40 T CA 1.062 63.182 62.100 0.034 0.000 1.141 40 T CB -0.304 68.554 68.868 -0.017 0.000 0.869 40 T HN 0.359 nan 8.240 nan 0.000 0.437 41 M N 1.061 120.679 119.600 0.030 0.000 2.067 41 M HA -0.137 4.343 4.480 0.000 0.000 0.260 41 M C 2.367 178.713 176.300 0.076 0.000 1.069 41 M CA 1.577 56.889 55.300 0.020 0.000 1.117 41 M CB -0.096 32.470 32.600 -0.057 0.000 1.334 41 M HN -0.051 nan 8.290 nan 0.000 0.407 42 R N -0.374 120.193 120.500 0.112 0.000 2.103 42 R HA -0.223 4.117 4.340 0.000 0.000 0.242 42 R C 2.367 178.726 176.300 0.099 0.000 1.142 42 R CA 1.842 58.009 56.100 0.111 0.000 0.960 42 R CB -1.735 28.642 30.300 0.129 0.000 0.858 42 R HN 0.668 nan 8.270 nan 0.000 0.439 43 H N 0.647 119.738 119.070 0.035 0.000 2.293 43 H HA -0.012 4.544 4.556 0.000 0.000 0.300 43 H C 1.354 176.696 175.328 0.023 0.000 1.082 43 H CA 1.923 57.987 56.048 0.027 0.000 1.308 43 H CB 0.059 29.835 29.762 0.023 0.000 1.375 43 H HN 0.166 nan 8.280 nan 0.000 0.495 44 A N 0.484 123.456 122.820 0.254 0.000 2.235 44 A HA -0.009 4.311 4.320 0.000 0.000 0.208 44 A C 0.533 178.153 177.584 0.059 0.000 1.172 44 A CA 0.719 52.858 52.037 0.170 0.000 0.786 44 A CB -0.335 18.759 19.000 0.158 0.000 0.804 44 A HN 0.683 nan 8.150 nan 0.000 0.479 45 E N -1.514 118.706 120.200 0.034 0.000 2.340 45 E HA -0.161 4.190 4.350 0.000 0.000 0.240 45 E C 0.529 177.146 176.600 0.029 0.000 1.154 45 E CA 0.159 56.571 56.400 0.020 0.000 0.717 45 E CB -2.049 27.652 29.700 0.001 0.000 1.250 45 E HN 0.705 nan 8.360 nan 0.000 0.386 46 G N -0.584 108.234 108.800 0.031 0.000 2.488 46 G HA2 0.453 4.413 3.960 0.000 0.000 0.318 46 G HA3 0.453 4.413 3.960 0.000 0.000 0.318 46 G C 0.821 175.729 174.900 0.012 0.000 1.188 46 G CA -0.475 44.634 45.100 0.015 0.000 0.944 46 G HN 0.058 nan 8.290 nan 0.000 0.495 47 V N 0.020 119.931 119.914 -0.004 0.000 3.644 47 V HA 0.422 4.542 4.120 0.000 0.000 0.267 47 V C 1.284 177.363 176.094 -0.025 0.000 1.277 47 V CA 1.059 63.363 62.300 0.007 0.000 1.096 47 V CB -0.191 31.645 31.823 0.020 0.000 0.828 47 V HN 1.017 nan 8.190 nan 0.000 0.446 48 G N -0.435 108.332 108.800 -0.055 0.000 2.608 48 G HA2 0.632 4.592 3.960 0.000 0.000 0.291 48 G HA3 0.632 4.592 3.960 0.000 0.000 0.291 48 G C -2.422 172.410 174.900 -0.112 0.000 1.425 48 G CA -0.441 44.608 45.100 -0.084 0.000 0.787 48 G HN -0.033 nan 8.290 nan 0.000 0.484 49 L N -0.398 120.730 121.223 -0.159 0.000 2.556 49 L HA 0.845 5.185 4.340 0.000 0.000 0.257 49 L C -0.679 176.076 176.870 -0.192 0.000 0.955 49 L CA -0.420 54.312 54.840 -0.181 0.000 0.850 49 L CB 1.998 43.946 42.059 -0.184 0.000 1.398 49 L HN 1.415 nan 8.230 nan 0.000 0.412 50 A N 2.616 125.309 122.820 -0.211 0.000 2.342 50 A HA 0.773 5.094 4.320 0.000 0.000 0.323 50 A C 0.915 178.433 177.584 -0.110 0.000 1.125 50 A CA 0.000 51.943 52.037 -0.158 0.000 0.785 50 A CB 1.402 20.301 19.000 -0.167 0.000 1.221 50 A HN 1.416 nan 8.150 nan 0.000 0.463 51 A N 4.118 126.897 122.820 -0.069 0.000 1.909 51 A HA -0.159 4.162 4.320 0.000 0.000 0.221 51 A C 0.135 177.702 177.584 -0.028 0.000 1.223 51 A CA 2.551 54.564 52.037 -0.040 0.000 0.658 51 A CB -1.702 17.294 19.000 -0.006 0.000 0.831 51 A HN 0.654 nan 8.150 nan 0.000 0.462 52 P HA -0.208 nan 4.420 nan 0.000 0.216 52 P C 1.344 178.644 177.300 0.001 0.000 1.150 52 P CA 1.741 64.844 63.100 0.005 0.000 0.843 52 P CB -0.259 31.459 31.700 0.030 0.000 0.787 53 Q N -0.233 119.550 119.800 -0.029 0.000 2.308 53 Q HA -0.136 4.204 4.340 0.000 0.000 0.209 53 Q C 2.000 177.988 176.000 -0.021 0.000 0.985 53 Q CA 1.282 57.066 55.803 -0.033 0.000 0.881 53 Q CB -0.514 28.158 28.738 -0.109 0.000 0.917 53 Q HN 0.439 nan 8.270 nan 0.000 0.443 54 I N -6.489 114.065 120.570 -0.027 0.000 4.082 54 I HA 0.448 4.618 4.170 0.000 0.000 0.337 54 I C 0.956 177.067 176.117 -0.010 0.000 1.352 54 I CA 0.413 61.700 61.300 -0.021 0.000 1.097 54 I CB 0.939 38.919 38.000 -0.032 0.000 1.048 54 I HN 0.085 nan 8.210 nan 0.000 0.393 55 G N 2.174 110.971 108.800 -0.004 0.000 2.175 55 G HA2 -0.120 3.840 3.960 0.000 0.000 0.182 55 G HA3 -0.120 3.840 3.960 0.000 0.000 0.182 55 G C -0.402 174.501 174.900 0.006 0.000 1.003 55 G CA -0.370 44.732 45.100 0.003 0.000 0.666 55 G HN 0.217 nan 8.290 nan 0.000 0.506 56 I N 1.233 121.806 120.570 0.005 0.000 2.355 56 I HA 0.495 4.665 4.170 0.000 0.000 0.288 56 I C 0.199 176.325 176.117 0.016 0.000 0.999 56 I CA -0.987 60.321 61.300 0.013 0.000 1.163 56 I CB 1.611 39.621 38.000 0.017 0.000 1.316 56 I HN -0.045 nan 8.210 nan 0.000 0.454 57 L N 7.774 129.008 121.223 0.019 0.000 2.423 57 L HA 0.309 4.649 4.340 0.000 0.000 0.249 57 L C 0.105 176.990 176.870 0.025 0.000 1.276 57 L CA 0.244 55.096 54.840 0.019 0.000 1.199 57 L CB -1.112 40.956 42.059 0.014 0.000 1.407 57 L HN 0.321 nan 8.230 nan 0.000 0.410 58 K N 1.210 121.629 120.400 0.031 0.000 2.468 58 K HA 0.337 4.657 4.320 0.000 0.000 0.252 58 K C -0.457 176.169 176.600 0.043 0.000 0.932 58 K CA -0.595 55.718 56.287 0.044 0.000 0.794 58 K CB 2.219 34.761 32.500 0.070 0.000 1.241 58 K HN 0.253 nan 8.250 nan 0.000 0.428 59 Q N 2.705 122.531 119.800 0.044 0.000 2.780 59 Q HA 0.211 4.552 4.340 0.000 0.000 0.234 59 Q C -0.238 175.796 176.000 0.057 0.000 1.355 59 Q CA 0.444 56.271 55.803 0.040 0.000 0.919 59 Q CB -0.447 28.314 28.738 0.038 0.000 1.645 59 Q HN 0.318 nan 8.270 nan 0.000 0.568 60 I N 1.686 122.281 120.570 0.042 0.000 2.478 60 I HA 0.369 4.540 4.170 0.000 0.000 0.287 60 I C -0.599 175.502 176.117 -0.027 0.000 1.042 60 I CA -0.958 60.369 61.300 0.045 0.000 1.067 60 I CB 1.914 39.958 38.000 0.073 0.000 1.233 60 I HN 0.075 nan 8.210 nan 0.000 0.431 61 V N 6.628 126.511 119.914 -0.052 0.000 2.769 61 V HA 0.573 4.693 4.120 0.000 0.000 0.312 61 V C -0.396 175.599 176.094 -0.165 0.000 1.061 61 V CA -0.791 61.435 62.300 -0.123 0.000 0.931 61 V CB 2.651 34.378 31.823 -0.159 0.000 1.010 61 V HN 0.381 nan 8.190 nan 0.000 0.433 62 V N 3.886 123.654 119.914 -0.243 0.000 2.525 62 V HA 0.642 4.763 4.120 0.000 0.000 0.299 62 V C -0.480 175.435 176.094 -0.298 0.000 1.034 62 V CA -0.522 61.540 62.300 -0.398 0.000 0.863 62 V CB 1.986 33.360 31.823 -0.748 0.000 0.999 62 V HN 0.800 nan 8.190 nan 0.000 0.423 63 V N 1.366 121.183 119.914 -0.162 0.000 2.914 63 V HA 1.130 5.250 4.120 0.000 0.000 0.314 63 V C 0.012 176.154 176.094 0.079 0.000 1.084 63 V CA -0.480 61.803 62.300 -0.028 0.000 0.963 63 V CB 1.892 33.761 31.823 0.076 0.000 1.025 63 V HN 1.327 nan 8.190 nan 0.000 0.432 64 G N 0.783 109.638 108.800 0.091 0.000 1.895 64 G HA2 0.625 4.585 3.960 0.000 0.000 0.302 64 G HA3 0.625 4.585 3.960 0.000 0.000 0.302 64 G C -0.473 174.491 174.900 0.106 0.000 1.691 64 G CA -0.007 45.181 45.100 0.147 0.000 0.929 64 G HN 1.538 nan 8.290 nan 0.000 0.629 65 S N 0.740 116.492 115.700 0.087 0.000 2.642 65 S HA 0.696 5.166 4.470 0.000 0.000 0.309 65 S C 0.596 175.229 174.600 0.055 0.000 1.125 65 S CA 0.436 58.676 58.200 0.067 0.000 1.055 65 S CB 0.091 63.327 63.200 0.060 0.000 1.157 65 S HN 1.688 nan 8.310 nan 0.000 0.513 66 E N 2.124 122.358 120.200 0.057 0.000 1.939 66 E HA 0.405 4.755 4.350 0.000 0.000 0.259 66 E C 1.085 177.700 176.600 0.025 0.000 1.259 66 E CA 0.558 56.985 56.400 0.044 0.000 0.971 66 E CB -1.978 27.751 29.700 0.049 0.000 1.055 66 E HN 1.153 nan 8.360 nan 0.000 0.420 67 D N 1.471 121.883 120.400 0.019 0.000 5.445 67 D HA -0.410 4.231 4.640 0.000 0.000 0.419 67 D C 1.370 177.672 176.300 0.003 0.000 1.719 67 D CA 2.979 56.985 54.000 0.009 0.000 1.134 67 D CB -1.851 38.953 40.800 0.007 0.000 0.351 67 D HN 1.690 nan 8.370 nan 0.000 0.986 68 N N 0.973 119.676 118.700 0.004 0.000 2.399 68 N HA 0.494 5.234 4.740 0.000 0.000 0.284 68 N C 0.623 176.133 175.510 -0.001 0.000 1.283 68 N CA 1.602 54.652 53.050 -0.000 0.000 0.972 68 N CB -1.296 37.190 38.487 -0.001 0.000 1.328 68 N HN 1.494 nan 8.380 nan 0.000 0.486 69 E N 0.455 120.652 120.200 -0.006 0.000 3.111 69 E HA 0.224 4.574 4.350 0.000 0.000 0.230 69 E C 1.505 178.102 176.600 -0.006 0.000 1.035 69 E CA 0.538 56.933 56.400 -0.008 0.000 0.944 69 E CB -1.198 28.493 29.700 -0.015 0.000 0.919 69 E HN 1.151 nan 8.360 nan 0.000 0.554 70 R N 0.285 120.785 120.500 -0.000 0.000 2.307 70 R HA 0.410 4.750 4.340 0.000 0.000 0.199 70 R C 1.004 177.305 176.300 0.001 0.000 1.000 70 R CA 2.146 58.247 56.100 0.001 0.000 1.023 70 R CB -1.063 29.242 30.300 0.008 0.000 0.908 70 R HN 2.213 nan 8.270 nan 0.000 0.473 71 Y N -1.511 118.788 120.300 -0.001 0.000 1.950 71 Y HA 0.457 5.007 4.550 0.000 0.000 0.310 71 Y C -2.990 172.904 175.900 -0.011 0.000 1.174 71 Y CA -2.379 55.719 58.100 -0.003 0.000 1.758 71 Y CB -0.944 37.521 38.460 0.009 0.000 1.271 71 Y HN 0.223 nan 8.280 nan 0.000 0.376 72 P HA 0.571 nan 4.420 nan 0.000 0.271 72 P C 1.247 178.525 177.300 -0.037 0.000 1.233 72 P CA 2.314 65.394 63.100 -0.034 0.000 0.789 72 P CB 1.220 32.902 31.700 -0.031 0.000 0.951 73 G N -1.777 106.991 108.800 -0.054 0.000 2.211 73 G HA2 -0.023 3.938 3.960 0.000 0.000 0.201 73 G HA3 -0.023 3.938 3.960 0.000 0.000 0.201 73 G C 0.318 175.169 174.900 -0.083 0.000 0.997 73 G CA 0.065 45.135 45.100 -0.050 0.000 0.652 73 G HN 0.959 nan 8.290 nan 0.000 0.500 74 T N 1.848 116.318 114.554 -0.141 0.000 2.930 74 T HA 0.765 5.116 4.350 0.000 0.000 0.313 74 T C -0.818 173.704 174.700 -0.297 0.000 1.019 74 T CA -0.599 61.293 62.100 -0.347 0.000 1.004 74 T CB 1.650 70.372 68.868 -0.243 0.000 0.987 74 T HN 0.193 nan 8.240 nan 0.000 0.456 75 P HA 0.328 nan 4.420 nan 0.000 0.296 75 P C -0.137 177.101 177.300 -0.102 0.000 1.358 75 P CA 0.450 63.443 63.100 -0.178 0.000 0.876 75 P CB 0.095 31.700 31.700 -0.159 0.000 1.471 76 D N -0.554 119.819 120.400 -0.046 0.000 2.446 76 D HA 0.450 5.090 4.640 0.000 0.000 0.251 76 D C -0.238 176.078 176.300 0.027 0.000 1.137 76 D CA -0.625 53.375 54.000 -0.001 0.000 0.890 76 D CB 0.376 41.176 40.800 0.001 0.000 1.071 76 D HN 0.183 nan 8.370 nan 0.000 0.528 77 V N 4.279 124.228 119.914 0.058 0.000 2.479 77 V HA 0.309 4.429 4.120 0.000 0.000 0.281 77 V C -1.593 174.540 176.094 0.064 0.000 1.031 77 V CA -1.140 61.196 62.300 0.061 0.000 1.038 77 V CB 1.038 32.906 31.823 0.075 0.000 0.981 77 V HN 0.597 nan 8.190 nan 0.000 0.478 78 P HA 0.107 nan 4.420 nan 0.000 0.268 78 P C -0.120 177.244 177.300 0.107 0.000 1.205 78 P CA -0.294 62.849 63.100 0.073 0.000 0.771 78 P CB 0.723 32.462 31.700 0.064 0.000 0.858 79 E N 1.922 122.195 120.200 0.121 0.000 2.452 79 E HA 0.106 4.457 4.350 0.000 0.000 0.261 79 E C 0.436 177.153 176.600 0.195 0.000 0.987 79 E CA 0.638 57.156 56.400 0.197 0.000 0.926 79 E CB 0.350 30.127 29.700 0.129 0.000 0.934 79 E HN 0.365 nan 8.360 nan 0.000 0.452 80 R N 2.384 123.045 120.500 0.269 0.000 2.739 80 R HA 0.287 4.627 4.340 0.000 0.000 0.266 80 R C -2.056 174.355 176.300 0.185 0.000 1.044 80 R CA -0.633 55.587 56.100 0.200 0.000 0.885 80 R CB 0.691 31.053 30.300 0.104 0.000 1.260 80 R HN 0.346 nan 8.270 nan 0.000 0.477 81 I N 4.113 124.798 120.570 0.192 0.000 2.354 81 I HA 0.408 4.578 4.170 0.000 0.000 0.292 81 I C -0.481 175.731 176.117 0.158 0.000 0.989 81 I CA -0.515 60.882 61.300 0.161 0.000 1.188 81 I CB 1.718 39.859 38.000 0.235 0.000 1.342 81 I HN 0.371 nan 8.210 nan 0.000 0.457 82 I N 7.518 128.111 120.570 0.039 0.000 2.389 82 I HA 0.452 4.622 4.170 0.000 0.000 0.288 82 I C -0.489 175.700 176.117 0.120 0.000 0.999 82 I CA -0.517 60.794 61.300 0.018 0.000 1.129 82 I CB 1.136 38.907 38.000 -0.380 0.000 1.288 82 I HN 0.324 nan 8.210 nan 0.000 0.444 83 L N 5.687 127.072 121.223 0.271 0.000 2.386 83 L HA 0.456 4.797 4.340 0.000 0.000 0.271 83 L C 0.307 177.289 176.870 0.187 0.000 0.993 83 L CA -0.736 54.223 54.840 0.198 0.000 0.819 83 L CB 1.617 43.798 42.059 0.203 0.000 1.294 83 L HN 0.638 nan 8.230 nan 0.000 0.414 84 N N 1.398 120.167 118.700 0.115 0.000 2.688 84 N HA -0.140 4.600 4.740 0.000 0.000 0.258 84 N C -2.482 173.102 175.510 0.123 0.000 1.016 84 N CA -0.353 52.752 53.050 0.092 0.000 0.747 84 N CB -1.002 37.529 38.487 0.074 0.000 0.895 84 N HN 0.398 nan 8.380 nan 0.000 0.543 85 P HA 0.217 nan 4.420 nan 0.000 0.275 85 P C -0.437 176.905 177.300 0.070 0.000 1.228 85 P CA -0.034 63.128 63.100 0.103 0.000 0.786 85 P CB 1.545 33.223 31.700 -0.037 0.000 0.927 86 V N 4.176 124.147 119.914 0.094 0.000 2.567 86 V HA 0.372 4.492 4.120 0.000 0.000 0.298 86 V C 0.304 176.438 176.094 0.067 0.000 1.047 86 V CA -0.458 61.881 62.300 0.066 0.000 0.880 86 V CB 1.632 33.497 31.823 0.070 0.000 1.009 86 V HN 0.437 nan 8.190 nan 0.000 0.429 87 I N 3.021 123.613 120.570 0.036 0.000 2.607 87 I HA 0.727 4.897 4.170 0.000 0.000 0.305 87 I C -0.074 176.062 176.117 0.030 0.000 0.995 87 I CA -0.314 61.007 61.300 0.035 0.000 1.148 87 I CB 2.482 40.490 38.000 0.014 0.000 1.323 87 I HN 0.543 nan 8.210 nan 0.000 0.461 88 T N 4.418 118.993 114.554 0.034 0.000 3.011 88 T HA 0.333 4.683 4.350 0.000 0.000 0.303 88 T C -2.642 172.071 174.700 0.023 0.000 0.997 88 T CA -1.088 61.027 62.100 0.026 0.000 1.007 88 T CB 1.986 70.874 68.868 0.033 0.000 1.017 88 T HN 0.201 nan 8.240 nan 0.000 0.443 89 P HA 0.311 nan 4.420 nan 0.000 0.271 89 P C 0.151 177.459 177.300 0.013 0.000 1.218 89 P CA -0.250 62.855 63.100 0.008 0.000 0.780 89 P CB 0.732 32.432 31.700 0.000 0.000 0.901 90 L N -0.024 121.207 121.223 0.014 0.000 2.672 90 L HA 0.247 4.587 4.340 0.000 0.000 0.236 90 L C 1.012 177.890 176.870 0.012 0.000 1.092 90 L CA 0.542 55.392 54.840 0.017 0.000 0.887 90 L CB 0.435 42.507 42.059 0.022 0.000 1.168 90 L HN 0.396 nan 8.230 nan 0.000 0.502 91 T N -1.751 112.808 114.554 0.008 0.000 2.843 91 T HA 0.267 4.618 4.350 0.000 0.000 0.302 91 T C -0.036 174.666 174.700 0.003 0.000 1.232 91 T CA -0.521 61.583 62.100 0.007 0.000 1.009 91 T CB 1.815 70.689 68.868 0.008 0.000 1.254 91 T HN -0.255 nan 8.240 nan 0.000 0.504 92 K N 1.278 121.680 120.400 0.003 0.000 2.404 92 K HA 0.184 4.504 4.320 0.000 0.000 0.194 92 K C -0.208 176.392 176.600 0.001 0.000 1.023 92 K CA 0.054 56.342 56.287 0.000 0.000 1.094 92 K CB 0.140 32.641 32.500 0.001 0.000 0.841 92 K HN 0.564 nan 8.250 nan 0.000 0.523 93 D N 1.837 122.239 120.400 0.004 0.000 2.382 93 D HA 0.025 4.665 4.640 0.000 0.000 0.245 93 D C 0.439 176.741 176.300 0.003 0.000 1.120 93 D CA 0.522 54.526 54.000 0.007 0.000 0.890 93 D CB 1.379 42.186 40.800 0.011 0.000 1.201 93 D HN 0.113 nan 8.370 nan 0.000 0.433 94 T N -1.825 112.732 114.554 0.006 0.000 2.908 94 T HA 0.627 4.977 4.350 0.000 0.000 0.290 94 T C -0.350 174.358 174.700 0.014 0.000 1.034 94 T CA -0.852 61.247 62.100 -0.001 0.000 1.010 94 T CB 1.438 70.299 68.868 -0.012 0.000 1.068 94 T HN 0.059 nan 8.240 nan 0.000 0.481 95 S N 0.954 116.659 115.700 0.008 0.000 2.659 95 S HA 0.681 5.151 4.470 0.000 0.000 0.312 95 S C 0.522 175.135 174.600 0.021 0.000 1.114 95 S CA -0.896 57.331 58.200 0.045 0.000 1.063 95 S CB 1.246 64.488 63.200 0.070 0.000 0.996 95 S HN 1.164 nan 8.310 nan 0.000 0.478 96 G N 1.365 110.187 108.800 0.036 0.000 2.569 96 G HA2 0.636 4.596 3.960 0.000 0.000 0.249 96 G HA3 0.636 4.596 3.960 0.000 0.000 0.249 96 G C -1.010 173.893 174.900 0.003 0.000 1.216 96 G CA -0.053 44.959 45.100 -0.146 0.000 0.845 96 G HN 0.542 nan 8.290 nan 0.000 0.568 97 F N -0.925 118.755 119.950 -0.451 0.000 2.704 97 F HA 0.333 4.860 4.527 0.000 0.000 0.312 97 F C -1.702 173.985 175.800 -0.188 0.000 1.108 97 F CA -1.115 56.818 58.000 -0.112 0.000 1.005 97 F CB 1.317 40.277 39.000 -0.068 0.000 1.277 97 F HN 0.519 nan 8.300 nan 0.000 0.445 98 W N 4.919 126.315 121.300 0.161 0.000 2.357 98 W HA 0.456 5.116 4.660 0.000 0.000 0.317 98 W C -0.219 176.432 176.519 0.220 0.000 1.101 98 W CA -0.157 57.303 57.345 0.192 0.000 1.380 98 W CB 0.730 30.250 29.460 0.099 0.000 1.266 98 W HN 0.316 nan 8.180 nan 0.000 0.419 99 E N 1.442 121.718 120.200 0.125 0.000 2.283 99 E HA 0.723 5.073 4.350 0.000 0.000 0.267 99 E C 0.211 176.570 176.600 -0.402 0.000 1.045 99 E CA -0.732 55.566 56.400 -0.171 0.000 0.884 99 E CB 1.507 30.975 29.700 -0.387 0.000 1.106 99 E HN 0.485 nan 8.360 nan 0.000 0.408 100 G N 0.219 108.792 108.800 -0.379 0.000 2.701 100 G HA2 0.400 4.360 3.960 0.000 0.000 0.300 100 G HA3 0.400 4.360 3.960 0.000 0.000 0.300 100 G C -1.511 173.346 174.900 -0.072 0.000 1.410 100 G CA -0.433 44.546 45.100 -0.201 0.000 1.014 100 G HN 0.592 nan 8.290 nan 0.000 0.509 101 C N 4.373 123.836 119.300 0.273 0.000 2.351 101 C HA 0.511 4.971 4.460 0.000 0.000 0.326 101 C C 1.974 177.127 174.990 0.272 0.000 1.272 101 C CA -0.722 58.532 59.018 0.394 0.000 1.650 101 C CB -0.304 27.843 27.740 0.679 0.000 2.257 101 C HN 0.794 nan 8.230 nan 0.000 0.505 102 L N 3.834 125.170 121.223 0.189 0.000 2.137 102 L HA -0.144 4.196 4.340 0.000 0.000 0.213 102 L C 2.480 179.437 176.870 0.144 0.000 1.085 102 L CA 1.741 56.658 54.840 0.128 0.000 0.760 102 L CB -0.267 41.837 42.059 0.075 0.000 0.893 102 L HN 0.833 nan 8.230 nan 0.000 0.434 103 S N -1.434 114.380 115.700 0.190 0.000 2.522 103 S HA 0.038 4.508 4.470 0.000 0.000 0.227 103 S C 0.818 175.518 174.600 0.167 0.000 0.986 103 S CA 0.230 58.529 58.200 0.165 0.000 0.929 103 S CB 0.319 63.633 63.200 0.190 0.000 0.769 103 S HN 0.126 nan 8.310 nan 0.000 0.529 104 V N 4.293 124.343 119.914 0.226 0.000 2.271 104 V HA 0.255 4.375 4.120 0.000 0.000 0.259 104 V C -2.499 173.723 176.094 0.214 0.000 1.030 104 V CA -2.046 60.387 62.300 0.223 0.000 0.957 104 V CB 0.387 32.395 31.823 0.309 0.000 1.186 104 V HN 0.165 nan 8.190 nan 0.000 0.471 105 P HA 0.110 nan 4.420 nan 0.000 0.265 105 P C 0.984 178.370 177.300 0.143 0.000 1.193 105 P CA 1.293 64.477 63.100 0.140 0.000 0.765 105 P CB 1.076 32.847 31.700 0.120 0.000 0.823 106 G N 2.132 111.014 108.800 0.137 0.000 2.168 106 G HA2 -0.249 3.712 3.960 0.000 0.000 0.257 106 G HA3 -0.249 3.712 3.960 0.000 0.000 0.257 106 G C -0.040 174.936 174.900 0.127 0.000 0.997 106 G CA 0.290 45.484 45.100 0.157 0.000 0.708 106 G HN 0.549 nan 8.290 nan 0.000 0.520 107 M N -1.108 118.540 119.600 0.081 0.000 2.433 107 M HA 0.586 5.066 4.480 0.000 0.000 0.290 107 M C -0.152 176.259 176.300 0.184 0.000 1.173 107 M CA -0.702 54.597 55.300 -0.002 0.000 0.905 107 M CB 2.423 34.904 32.600 -0.200 0.000 1.692 107 M HN 0.093 nan 8.290 nan 0.000 0.462 108 R N 0.542 121.176 120.500 0.223 0.000 2.621 108 R HA 0.814 5.155 4.340 0.000 0.000 0.292 108 R C -0.603 176.101 176.300 0.673 0.000 0.969 108 R CA -0.909 55.419 56.100 0.381 0.000 0.887 108 R CB 2.506 33.016 30.300 0.351 0.000 1.180 108 R HN 0.915 nan 8.270 nan 0.000 0.450 109 G N 1.195 110.368 108.800 0.622 0.000 2.524 109 G HA2 0.314 4.274 3.960 0.000 0.000 0.310 109 G HA3 0.314 4.274 3.960 0.000 0.000 0.310 109 G C -1.825 173.085 174.900 0.017 0.000 1.279 109 G CA -0.456 44.981 45.100 0.562 0.000 0.974 109 G HN 0.462 nan 8.290 nan 0.000 0.484 110 Y N 1.928 121.865 120.300 -0.605 0.000 2.436 110 Y HA 0.475 5.026 4.550 0.000 0.000 0.336 110 Y C -0.283 175.405 175.900 -0.354 0.000 1.049 110 Y CA -0.152 57.417 58.100 -0.885 0.000 1.294 110 Y CB 0.994 38.778 38.460 -1.127 0.000 1.179 110 Y HN 0.276 nan 8.280 nan 0.000 0.520 111 V N 6.500 125.992 119.914 -0.704 0.000 2.569 111 V HA 0.285 4.405 4.120 0.000 0.000 0.301 111 V C -0.906 174.892 176.094 -0.494 0.000 1.044 111 V CA -1.199 60.835 62.300 -0.443 0.000 0.874 111 V CB 1.778 33.495 31.823 -0.175 0.000 1.002 111 V HN 0.668 nan 8.190 nan 0.000 0.424 112 E N 4.566 124.542 120.200 -0.375 0.000 2.146 112 E HA 0.635 4.985 4.350 0.000 0.000 0.282 112 E C -0.666 175.851 176.600 -0.138 0.000 0.989 112 E CA -0.584 55.665 56.400 -0.252 0.000 0.799 112 E CB 1.938 31.534 29.700 -0.173 0.000 1.088 112 E HN 0.529 nan 8.360 nan 0.000 0.397 113 R N 2.894 123.328 120.500 -0.109 0.000 2.888 113 R HA 0.448 4.788 4.340 0.000 0.000 0.266 113 R C -2.555 173.711 176.300 -0.056 0.000 1.020 113 R CA -2.200 53.853 56.100 -0.078 0.000 0.963 113 R CB 1.117 31.367 30.300 -0.083 0.000 1.197 113 R HN 0.305 nan 8.270 nan 0.000 0.481 114 P HA 0.025 nan 4.420 nan 0.000 0.270 114 P C -0.504 176.777 177.300 -0.031 0.000 1.223 114 P CA -0.036 63.047 63.100 -0.028 0.000 0.785 114 P CB 0.513 32.200 31.700 -0.021 0.000 0.923 115 N N -0.734 117.956 118.700 -0.018 0.000 2.204 115 N HA 0.075 4.816 4.740 0.000 0.000 0.219 115 N C -0.268 175.235 175.510 -0.012 0.000 1.151 115 N CA -0.064 52.975 53.050 -0.018 0.000 0.867 115 N CB 0.273 38.760 38.487 -0.000 0.000 1.043 115 N HN 0.302 nan 8.380 nan 0.000 0.516 116 Q N 0.867 120.663 119.800 -0.006 0.000 2.295 116 Q HA 0.447 4.787 4.340 0.000 0.000 0.259 116 Q C -1.505 174.502 176.000 0.010 0.000 0.966 116 Q CA -0.606 55.199 55.803 0.005 0.000 0.763 116 Q CB 1.881 30.625 28.738 0.011 0.000 1.283 116 Q HN 0.483 nan 8.270 nan 0.000 0.445 117 I N -0.916 119.664 120.570 0.018 0.000 2.865 117 I HA 0.676 4.846 4.170 0.000 0.000 0.302 117 I C -1.064 175.087 176.117 0.056 0.000 1.140 117 I CA -1.270 60.047 61.300 0.030 0.000 1.021 117 I CB 2.409 40.422 38.000 0.023 0.000 1.233 117 I HN 0.399 nan 8.210 nan 0.000 0.427 118 R N 5.503 126.042 120.500 0.065 0.000 2.239 118 R HA 0.601 4.941 4.340 0.000 0.000 0.332 118 R C -1.253 175.119 176.300 0.120 0.000 0.988 118 R CA -0.551 55.608 56.100 0.098 0.000 0.859 118 R CB 1.199 31.549 30.300 0.083 0.000 1.148 118 R HN 0.922 nan 8.270 nan 0.000 0.482 119 M N 3.489 123.194 119.600 0.174 0.000 2.423 119 M HA 0.318 4.798 4.480 0.000 0.000 0.335 119 M C -1.262 175.309 176.300 0.452 0.000 1.177 119 M CA -0.322 55.101 55.300 0.206 0.000 1.038 119 M CB 1.792 34.409 32.600 0.028 0.000 1.641 119 M HN 0.609 nan 8.290 nan 0.000 0.455 120 Q N 4.611 124.670 119.800 0.432 0.000 2.292 120 Q HA 0.478 4.818 4.340 0.000 0.000 0.270 120 Q C -1.703 174.604 176.000 0.512 0.000 1.024 120 Q CA -0.561 55.500 55.803 0.430 0.000 0.768 120 Q CB 1.715 30.565 28.738 0.186 0.000 1.250 120 Q HN 0.863 nan 8.270 nan 0.000 0.447 121 W N 1.906 123.262 121.300 0.094 0.000 3.898 121 W HA 0.821 5.481 4.660 0.000 0.000 0.387 121 W C -1.342 175.282 176.519 0.175 0.000 1.146 121 W CA -1.140 56.257 57.345 0.086 0.000 1.065 121 W CB 1.375 30.840 29.460 0.010 0.000 1.660 121 W HN 0.455 nan 8.180 nan 0.000 0.627 122 M N 2.733 122.485 119.600 0.253 0.000 2.449 122 M HA 0.150 4.630 4.480 0.000 0.000 0.291 122 M C -1.974 174.500 176.300 0.289 0.000 1.148 122 M CA -0.541 54.832 55.300 0.123 0.000 0.925 122 M CB 1.773 34.408 32.600 0.058 0.000 1.767 122 M HN 0.644 nan 8.290 nan 0.000 0.503 123 D N 2.290 122.864 120.400 0.290 0.000 2.440 123 D HA 0.282 4.922 4.640 0.000 0.000 0.258 123 D C 0.359 176.800 176.300 0.236 0.000 1.092 123 D CA -0.278 53.916 54.000 0.324 0.000 1.016 123 D CB 0.621 41.660 40.800 0.398 0.000 1.141 123 D HN 0.677 nan 8.370 nan 0.000 0.552 124 E N -0.033 120.337 120.200 0.282 0.000 2.284 124 E HA -0.219 4.131 4.350 0.000 0.000 0.200 124 E C 1.092 177.802 176.600 0.185 0.000 1.008 124 E CA 1.454 58.046 56.400 0.320 0.000 0.829 124 E CB -0.266 29.640 29.700 0.344 0.000 0.744 124 E HN 0.284 nan 8.360 nan 0.000 0.491 125 K N -1.174 119.308 120.400 0.137 0.000 2.361 125 K HA 0.233 4.553 4.320 0.000 0.000 0.196 125 K C 1.272 177.881 176.600 0.014 0.000 1.039 125 K CA 0.735 57.065 56.287 0.070 0.000 1.001 125 K CB 0.455 32.994 32.500 0.066 0.000 0.795 125 K HN 0.269 nan 8.250 nan 0.000 0.495 126 G N 0.244 109.049 108.800 0.009 0.000 2.179 126 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 126 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 126 G C -0.330 174.503 174.900 -0.113 0.000 0.990 126 G CA -0.426 44.646 45.100 -0.047 0.000 0.646 126 G HN 0.225 nan 8.290 nan 0.000 0.517 127 N N 1.504 120.113 118.700 -0.153 0.000 2.483 127 N HA 0.512 5.252 4.740 0.000 0.000 0.264 127 N C 0.410 175.582 175.510 -0.564 0.000 1.197 127 N CA 1.018 53.842 53.050 -0.377 0.000 0.927 127 N CB 0.918 39.121 38.487 -0.472 0.000 1.065 127 N HN 0.937 nan 8.380 nan 0.000 0.461 128 Q N 2.491 121.939 119.800 -0.587 0.000 2.290 128 Q HA 0.540 4.880 4.340 0.000 0.000 0.259 128 Q C -0.812 174.726 176.000 -0.771 0.000 0.941 128 Q CA -0.580 54.907 55.803 -0.525 0.000 0.912 128 Q CB 0.540 29.113 28.738 -0.275 0.000 1.244 128 Q HN 0.537 nan 8.270 nan 0.000 0.441 129 F N 0.604 120.141 119.950 -0.689 0.000 2.525 129 F HA 0.749 5.276 4.527 0.000 0.000 0.346 129 F C 0.648 176.132 175.800 -0.528 0.000 1.072 129 F CA -0.852 56.679 58.000 -0.782 0.000 1.033 129 F CB 2.139 40.200 39.000 -1.564 0.000 1.324 129 F HN 0.599 nan 8.300 nan 0.000 0.491 130 D N 0.655 121.010 120.400 -0.075 0.000 2.914 130 D HA 0.107 4.747 4.640 0.000 0.000 0.236 130 D C -1.277 175.124 176.300 0.170 0.000 1.405 130 D CA -0.062 53.991 54.000 0.088 0.000 0.900 130 D CB 0.154 40.973 40.800 0.033 0.000 1.518 130 D HN 0.702 nan 8.370 nan 0.000 0.548 131 E N -0.050 120.344 120.200 0.325 0.000 2.299 131 E HA 0.475 4.825 4.350 0.000 0.000 0.260 131 E C -0.313 176.433 176.600 0.245 0.000 0.944 131 E CA -1.052 55.513 56.400 0.276 0.000 0.815 131 E CB 2.112 32.010 29.700 0.329 0.000 1.252 131 E HN 0.147 nan 8.360 nan 0.000 0.418 132 T N 1.189 115.842 114.554 0.164 0.000 2.749 132 T HA 0.410 4.760 4.350 0.000 0.000 0.287 132 T C -0.374 174.386 174.700 0.101 0.000 0.970 132 T CA -0.716 61.456 62.100 0.119 0.000 0.980 132 T CB 0.053 68.971 68.868 0.083 0.000 0.924 132 T HN 0.231 nan 8.240 nan 0.000 0.456 133 I N 4.796 125.416 120.570 0.083 0.000 2.577 133 I HA 0.617 4.787 4.170 0.000 0.000 0.305 133 I C -0.020 176.096 176.117 -0.002 0.000 0.986 133 I CA -0.677 60.645 61.300 0.038 0.000 1.189 133 I CB 1.714 39.735 38.000 0.034 0.000 1.355 133 I HN 0.833 nan 8.210 nan 0.000 0.476 134 D N 1.349 121.728 120.400 -0.034 0.000 2.615 134 D HA 0.595 5.236 4.640 0.000 0.000 0.267 134 D C 0.020 176.288 176.300 -0.055 0.000 1.236 134 D CA -0.104 53.876 54.000 -0.034 0.000 0.839 134 D CB 1.314 42.111 40.800 -0.004 0.000 1.380 134 D HN 0.850 nan 8.370 nan 0.000 0.433 135 G N -0.431 108.350 108.800 -0.031 0.000 2.749 135 G HA2 -0.343 3.617 3.960 0.000 0.000 0.242 135 G HA3 -0.343 3.617 3.960 0.000 0.000 0.242 135 G C 0.602 175.473 174.900 -0.048 0.000 1.364 135 G CA 0.448 45.545 45.100 -0.005 0.000 0.888 135 G HN 0.853 nan 8.290 nan 0.000 0.566 136 Y N 1.036 121.249 120.300 -0.145 0.000 2.150 136 Y HA -0.359 4.191 4.550 0.000 0.000 0.264 136 Y C 2.962 178.663 175.900 -0.331 0.000 1.278 136 Y CA 3.361 61.316 58.100 -0.242 0.000 1.089 136 Y CB -0.274 38.077 38.460 -0.181 0.000 0.903 136 Y HN 0.629 nan 8.280 nan 0.000 0.513 137 K N -0.471 119.729 120.400 -0.334 0.000 2.001 137 K HA -0.254 4.066 4.320 0.000 0.000 0.214 137 K C 2.382 178.499 176.600 -0.804 0.000 1.050 137 K CA 1.478 57.348 56.287 -0.695 0.000 0.934 137 K CB -0.784 31.327 32.500 -0.649 0.000 0.718 137 K HN 0.445 nan 8.250 nan 0.000 0.443 138 A N 1.993 124.530 122.820 -0.472 0.000 1.927 138 A HA -0.213 4.107 4.320 0.000 0.000 0.220 138 A C 2.143 179.576 177.584 -0.253 0.000 1.185 138 A CA 1.610 53.485 52.037 -0.269 0.000 0.639 138 A CB -0.611 18.305 19.000 -0.141 0.000 0.820 138 A HN 0.168 nan 8.150 nan 0.000 0.451 139 I N -0.297 120.065 120.570 -0.347 0.000 2.113 139 I HA -0.199 3.971 4.170 0.000 0.000 0.238 139 I C 2.565 178.463 176.117 -0.365 0.000 1.070 139 I CA 1.363 62.444 61.300 -0.365 0.000 1.332 139 I CB -1.644 36.026 38.000 -0.549 0.000 1.044 139 I HN 0.170 nan 8.210 nan 0.000 0.402 140 V N 0.831 120.403 119.914 -0.568 0.000 2.219 140 V HA -0.354 3.767 4.120 0.000 0.000 0.248 140 V C 2.429 178.494 176.094 -0.049 0.000 1.053 140 V CA 2.035 64.097 62.300 -0.396 0.000 1.009 140 V CB -1.070 30.447 31.823 -0.509 0.000 0.636 140 V HN 0.309 nan 8.190 nan 0.000 0.445 141 Y N 0.146 120.308 120.300 -0.230 0.000 2.030 141 Y HA -0.405 4.145 4.550 0.000 0.000 0.272 141 Y C 2.941 178.767 175.900 -0.124 0.000 1.185 141 Y CA 1.864 59.848 58.100 -0.193 0.000 1.120 141 Y CB -0.391 37.925 38.460 -0.240 0.000 0.955 141 Y HN 0.345 nan 8.280 nan 0.000 0.495 142 Q N -0.971 118.866 119.800 0.063 0.000 2.135 142 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 142 Q C 1.962 177.976 176.000 0.025 0.000 0.981 142 Q CA 1.866 57.677 55.803 0.012 0.000 0.856 142 Q CB -0.382 28.341 28.738 -0.025 0.000 0.902 142 Q HN 0.613 nan 8.270 nan 0.000 0.425 143 H N 0.758 119.802 119.070 -0.044 0.000 2.293 143 H HA -0.121 4.435 4.556 0.000 0.000 0.300 143 H C 1.947 177.354 175.328 0.133 0.000 1.082 143 H CA 1.734 57.786 56.048 0.008 0.000 1.308 143 H CB 0.289 30.030 29.762 -0.035 0.000 1.375 143 H HN 0.105 nan 8.280 nan 0.000 0.495 144 E N 0.083 120.394 120.200 0.185 0.000 2.031 144 E HA -0.203 4.147 4.350 0.000 0.000 0.193 144 E C 2.651 179.284 176.600 0.056 0.000 0.994 144 E CA 1.084 57.555 56.400 0.120 0.000 0.800 144 E CB -1.253 28.470 29.700 0.038 0.000 0.752 144 E HN 0.532 nan 8.360 nan 0.000 0.447 145 C N 1.823 121.123 119.300 -0.001 0.000 2.398 145 C HA -0.193 4.267 4.460 0.000 0.000 0.279 145 C C 2.169 177.143 174.990 -0.026 0.000 1.250 145 C CA 1.188 60.191 59.018 -0.026 0.000 1.786 145 C CB -0.916 26.798 27.740 -0.042 0.000 2.018 145 C HN 0.301 nan 8.230 nan 0.000 0.494 146 D N -0.619 119.747 120.400 -0.058 0.000 2.123 146 D HA -0.120 4.520 4.640 0.000 0.000 0.196 146 D C 2.045 178.258 176.300 -0.146 0.000 0.992 146 D CA 1.254 55.175 54.000 -0.131 0.000 0.833 146 D CB -0.677 39.986 40.800 -0.228 0.000 0.954 146 D HN 0.658 nan 8.370 nan 0.000 0.455 147 H N -0.025 118.953 119.070 -0.152 0.000 2.460 147 H HA -0.062 4.494 4.556 0.000 0.000 0.297 147 H C 2.131 177.413 175.328 -0.076 0.000 1.103 147 H CA 0.651 56.627 56.048 -0.120 0.000 1.292 147 H CB 0.079 29.769 29.762 -0.120 0.000 1.376 147 H HN 0.234 nan 8.280 nan 0.000 0.531 148 L N 0.214 121.463 121.223 0.044 0.000 2.240 148 L HA -0.103 4.238 4.340 0.000 0.000 0.211 148 L C 1.656 178.522 176.870 -0.007 0.000 1.106 148 L CA 0.694 55.544 54.840 0.016 0.000 0.793 148 L CB -0.127 41.936 42.059 0.007 0.000 0.927 148 L HN 0.140 nan 8.230 nan 0.000 0.446 149 Q N 0.367 120.150 119.800 -0.029 0.000 2.246 149 Q HA 0.169 4.509 4.340 0.000 0.000 0.202 149 Q C 1.036 177.004 176.000 -0.053 0.000 0.883 149 Q CA 0.543 56.322 55.803 -0.038 0.000 0.952 149 Q CB 0.719 29.429 28.738 -0.047 0.000 1.078 149 Q HN 0.501 nan 8.270 nan 0.000 0.493 150 G N 1.646 110.413 108.800 -0.055 0.000 2.256 150 G HA2 -0.247 3.713 3.960 0.000 0.000 0.272 150 G HA3 -0.247 3.713 3.960 0.000 0.000 0.272 150 G C -0.042 174.787 174.900 -0.118 0.000 1.076 150 G CA 0.054 45.113 45.100 -0.068 0.000 0.882 150 G HN 0.336 nan 8.290 nan 0.000 0.497 151 I N -0.037 120.421 120.570 -0.186 0.000 2.498 151 I HA 0.496 4.666 4.170 0.000 0.000 0.290 151 I C 0.394 176.272 176.117 -0.399 0.000 1.032 151 I CA -1.020 60.138 61.300 -0.236 0.000 1.073 151 I CB 1.793 39.682 38.000 -0.186 0.000 1.251 151 I HN -0.065 nan 8.210 nan 0.000 0.426 152 L N 5.193 126.212 121.223 -0.340 0.000 2.325 152 L HA 0.298 4.638 4.340 0.000 0.000 0.278 152 L C 0.943 177.649 176.870 -0.273 0.000 1.023 152 L CA -0.815 53.798 54.840 -0.379 0.000 0.811 152 L CB 1.249 43.129 42.059 -0.298 0.000 1.249 152 L HN 0.668 nan 8.230 nan 0.000 0.431 153 Y N 1.797 121.977 120.300 -0.200 0.000 2.219 153 Y HA -0.232 4.318 4.550 0.000 0.000 0.283 153 Y C 1.685 177.498 175.900 -0.144 0.000 1.191 153 Y CA 1.405 59.444 58.100 -0.101 0.000 1.199 153 Y CB -1.011 37.488 38.460 0.065 0.000 0.972 153 Y HN 0.293 nan 8.280 nan 0.000 0.527 154 V N 1.571 120.961 119.914 -0.874 0.000 2.546 154 V HA -0.299 3.821 4.120 0.000 0.000 0.254 154 V C 1.669 177.511 176.094 -0.420 0.000 1.076 154 V CA 2.192 64.021 62.300 -0.785 0.000 1.087 154 V CB -0.718 30.653 31.823 -0.752 0.000 0.674 154 V HN 0.482 nan 8.190 nan 0.000 0.470 155 D N -0.023 120.198 120.400 -0.297 0.000 2.312 155 D HA -0.055 4.585 4.640 0.000 0.000 0.211 155 D C 2.053 178.258 176.300 -0.158 0.000 0.964 155 D CA 0.803 54.682 54.000 -0.203 0.000 0.877 155 D CB -0.107 40.591 40.800 -0.171 0.000 0.924 155 D HN 0.441 nan 8.370 nan 0.000 0.515 156 R N -0.135 120.280 120.500 -0.142 0.000 2.472 156 R HA 0.259 4.599 4.340 0.000 0.000 0.279 156 R C 0.272 176.513 176.300 -0.099 0.000 0.953 156 R CA -0.294 55.747 56.100 -0.100 0.000 1.088 156 R CB 0.685 30.943 30.300 -0.070 0.000 1.197 156 R HN 0.060 nan 8.270 nan 0.000 0.536 157 L N 2.066 123.207 121.223 -0.137 0.000 2.601 157 L HA -0.093 4.248 4.340 0.000 0.000 0.277 157 L C 1.779 178.597 176.870 -0.087 0.000 1.219 157 L CA 0.456 55.218 54.840 -0.129 0.000 0.915 157 L CB 0.341 42.260 42.059 -0.234 0.000 1.160 157 L HN 0.150 nan 8.230 nan 0.000 0.494 158 K N 1.775 122.142 120.400 -0.055 0.000 2.001 158 K HA -0.124 4.196 4.320 0.000 0.000 0.208 158 K C 0.347 176.946 176.600 -0.002 0.000 1.048 158 K CA 1.321 57.598 56.287 -0.016 0.000 0.932 158 K CB 0.267 32.794 32.500 0.045 0.000 0.715 158 K HN 0.632 nan 8.250 nan 0.000 0.437 159 D N -1.041 119.369 120.400 0.016 0.000 2.863 159 D HA 0.046 4.686 4.640 0.000 0.000 0.245 159 D C 0.255 176.578 176.300 0.038 0.000 1.211 159 D CA -0.250 53.763 54.000 0.022 0.000 0.888 159 D CB 2.002 42.823 40.800 0.035 0.000 1.483 159 D HN 0.218 nan 8.370 nan 0.000 0.533 160 T N 0.990 115.563 114.554 0.032 0.000 2.946 160 T HA -0.148 4.202 4.350 0.000 0.000 0.271 160 T C 1.389 176.191 174.700 0.171 0.000 1.104 160 T CA 0.991 63.138 62.100 0.078 0.000 1.114 160 T CB -0.025 68.879 68.868 0.060 0.000 0.867 160 T HN 0.374 nan 8.240 nan 0.000 0.513 161 K N 0.965 121.440 120.400 0.126 0.000 2.057 161 K HA 0.119 4.439 4.320 0.000 0.000 0.206 161 K C 0.927 177.645 176.600 0.196 0.000 1.050 161 K CA 0.735 57.105 56.287 0.137 0.000 0.935 161 K CB -0.333 32.222 32.500 0.092 0.000 0.715 161 K HN 0.396 nan 8.250 nan 0.000 0.439 162 L N 2.054 123.389 121.223 0.186 0.000 2.437 162 L HA 0.193 4.534 4.340 0.000 0.000 0.243 162 L C -0.738 176.354 176.870 0.370 0.000 1.346 162 L CA -0.440 54.544 54.840 0.239 0.000 1.233 162 L CB -0.504 41.563 42.059 0.013 0.000 1.436 162 L HN 0.031 nan 8.230 nan 0.000 0.416 163 F N 0.582 120.679 119.950 0.245 0.000 2.651 163 F HA 0.682 5.209 4.527 0.000 0.000 0.327 163 F C -0.287 175.612 175.800 0.164 0.000 1.133 163 F CA -0.582 57.554 58.000 0.227 0.000 1.076 163 F CB 1.050 40.118 39.000 0.114 0.000 1.315 163 F HN 0.129 nan 8.300 nan 0.000 0.499 164 G N 3.078 111.717 108.800 -0.269 0.000 2.489 164 G HA2 0.462 4.423 3.960 0.000 0.000 0.305 164 G HA3 0.462 4.423 3.960 0.000 0.000 0.305 164 G C -2.077 172.581 174.900 -0.404 0.000 1.311 164 G CA -0.819 44.049 45.100 -0.388 0.000 0.813 164 G HN 0.447 nan 8.290 nan 0.000 0.480 165 F N 1.023 120.895 119.950 -0.129 0.000 2.384 165 F HA 0.318 4.845 4.527 0.000 0.000 0.338 165 F C 1.797 177.567 175.800 -0.050 0.000 1.103 165 F CA -0.296 57.658 58.000 -0.077 0.000 1.157 165 F CB 1.229 40.190 39.000 -0.065 0.000 1.167 165 F HN 0.524 nan 8.300 nan 0.000 0.529 166 N N 1.490 120.278 118.700 0.147 0.000 2.043 166 N HA -0.257 4.483 4.740 0.000 0.000 0.193 166 N C 2.146 177.684 175.510 0.046 0.000 1.037 166 N CA 1.298 54.384 53.050 0.061 0.000 0.851 166 N CB -0.239 38.282 38.487 0.057 0.000 1.027 166 N HN 0.811 nan 8.380 nan 0.000 0.422 167 E N 0.928 121.173 120.200 0.074 0.000 2.136 167 E HA -0.279 4.072 4.350 0.000 0.000 0.208 167 E C 1.972 178.577 176.600 0.007 0.000 1.035 167 E CA 2.211 58.626 56.400 0.026 0.000 0.838 167 E CB -1.595 28.107 29.700 0.003 0.000 0.748 167 E HN 0.693 nan 8.360 nan 0.000 0.459 168 T N -2.885 111.690 114.554 0.034 0.000 3.040 168 T HA 0.374 4.724 4.350 0.000 0.000 0.250 168 T C 1.932 176.625 174.700 -0.012 0.000 1.058 168 T CA 0.449 62.556 62.100 0.011 0.000 0.988 168 T CB 0.132 69.017 68.868 0.028 0.000 0.993 168 T HN 0.308 nan 8.240 nan 0.000 0.519 169 L N 0.875 122.079 121.223 -0.032 0.000 2.313 169 L HA 0.163 4.503 4.340 0.000 0.000 0.214 169 L C 0.616 177.392 176.870 -0.157 0.000 1.119 169 L CA 0.678 55.447 54.840 -0.117 0.000 0.809 169 L CB -0.092 41.853 42.059 -0.190 0.000 0.933 169 L HN 0.236 nan 8.230 nan 0.000 0.449 170 D N 0.728 121.062 120.400 -0.110 0.000 2.713 170 D HA 0.213 4.853 4.640 0.000 0.000 0.229 170 D C -0.127 176.126 176.300 -0.078 0.000 1.136 170 D CA 0.313 54.250 54.000 -0.106 0.000 1.010 170 D CB 0.674 41.425 40.800 -0.080 0.000 1.084 170 D HN 0.044 nan 8.370 nan 0.000 0.495 171 S N 0.000 115.649 115.700 -0.085 0.000 2.498 171 S HA 0.000 4.470 4.470 0.000 0.000 0.327 171 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 171 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517