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 3b6k_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKVLVLYYSM YGHIETMARA VAEGASKVDG AEVVVKRVPE TMPPQLFEKA DATA SEQUENCE GGKTQTAPVA TPQELADYDA IIFGTPTRFG NMSGQMRTFL DQTGGLWASG DATA SEQUENCE ALYGKLASVF SSTGTGGGQE QTITSTWTTL AHHGMVIVPI GYAAQELFDV DATA SEQUENCE SQVRGGTPYG ATTIAGGDGS RQPSQEELSI ARYQGEYVAG LAVKLNG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.014 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 K N 0.991 121.408 120.400 0.029 0.000 2.185 3 K HA 0.646 4.967 4.320 0.001 0.000 0.269 3 K C -1.023 175.712 176.600 0.225 0.000 0.987 3 K CA -0.634 55.711 56.287 0.096 0.000 0.865 3 K CB 2.203 34.681 32.500 -0.037 0.000 1.090 3 K HN 0.396 nan 8.250 nan 0.000 0.450 4 V N 4.496 124.543 119.914 0.222 0.000 2.407 4 V HA 0.242 4.363 4.120 0.001 0.000 0.291 4 V C -0.904 175.178 176.094 -0.021 0.000 1.018 4 V CA -0.957 61.401 62.300 0.097 0.000 0.842 4 V CB 1.345 33.176 31.823 0.014 0.000 0.996 4 V HN 0.550 nan 8.190 nan 0.000 0.426 5 L N 6.833 127.867 121.223 -0.315 0.000 2.275 5 L HA 0.604 4.945 4.340 0.001 0.000 0.288 5 L C -0.261 176.411 176.870 -0.331 0.000 1.046 5 L CA 0.174 54.646 54.840 -0.614 0.000 0.805 5 L CB 1.629 42.958 42.059 -1.217 0.000 1.193 5 L HN 0.447 nan 8.230 nan 0.000 0.426 6 V N 6.733 126.532 119.914 -0.192 0.000 2.318 6 V HA 0.334 4.455 4.120 0.001 0.000 0.271 6 V C -0.302 175.780 176.094 -0.020 0.000 1.030 6 V CA -0.485 61.789 62.300 -0.043 0.000 0.844 6 V CB 1.029 32.873 31.823 0.036 0.000 1.015 6 V HN 0.618 nan 8.190 nan 0.000 0.460 7 L N 8.371 129.532 121.223 -0.104 0.000 2.298 7 L HA 0.701 5.042 4.340 0.001 0.000 0.284 7 L C -0.758 176.097 176.870 -0.025 0.000 1.013 7 L CA -0.210 54.526 54.840 -0.173 0.000 0.824 7 L CB 0.990 42.835 42.059 -0.357 0.000 1.221 7 L HN 0.661 nan 8.230 nan 0.000 0.418 8 Y N 3.622 123.854 120.300 -0.113 0.000 2.609 8 Y HA 0.677 5.228 4.550 0.002 0.000 0.342 8 Y C -1.975 173.900 175.900 -0.042 0.000 1.058 8 Y CA -1.522 56.532 58.100 -0.076 0.000 1.055 8 Y CB 1.170 39.627 38.460 -0.005 0.000 1.292 8 Y HN 0.570 nan 8.280 nan 0.000 0.476 9 Y N 1.419 121.674 120.300 -0.074 0.000 2.409 9 Y HA 0.703 5.253 4.550 0.001 0.000 0.343 9 Y C -1.026 174.986 175.900 0.188 0.000 0.973 9 Y CA -0.823 57.223 58.100 -0.090 0.000 1.064 9 Y CB 2.076 40.474 38.460 -0.103 0.000 1.207 9 Y HN 0.859 nan 8.280 nan 0.000 0.452 10 S N 6.216 121.396 115.700 -0.867 0.000 2.572 10 S HA 0.339 4.810 4.470 0.001 0.000 0.274 10 S C 0.008 174.148 174.600 -0.767 0.000 1.150 10 S CA -0.691 57.210 58.200 -0.499 0.000 0.944 10 S CB 1.309 64.515 63.200 0.011 0.000 1.071 10 S HN 1.013 nan 8.310 nan 0.000 0.479 11 M N 4.201 123.517 119.600 -0.473 0.000 2.412 11 M HA 0.348 4.829 4.480 0.001 0.000 0.263 11 M C 0.014 176.048 176.300 -0.443 0.000 1.122 11 M CA 1.520 56.605 55.300 -0.358 0.000 1.179 11 M CB 0.148 32.475 32.600 -0.455 0.000 1.335 11 M HN 0.831 nan 8.290 nan 0.000 0.465 12 Y N -0.768 119.560 120.300 0.047 0.000 2.584 12 Y HA 0.440 4.991 4.550 0.002 0.000 0.254 12 Y C 1.291 177.163 175.900 -0.048 0.000 1.177 12 Y CA 0.058 58.176 58.100 0.030 0.000 1.216 12 Y CB 0.691 39.226 38.460 0.124 0.000 1.172 12 Y HN 0.468 nan 8.280 nan 0.000 0.529 13 G N -0.302 108.529 108.800 0.053 0.000 2.217 13 G HA2 -0.373 3.588 3.960 0.001 0.000 0.246 13 G HA3 -0.373 3.588 3.960 0.001 0.000 0.246 13 G C 0.672 175.517 174.900 -0.091 0.000 0.990 13 G CA 0.714 45.782 45.100 -0.053 0.000 0.627 13 G HN 0.528 nan 8.290 nan 0.000 0.522 14 H N 0.247 119.339 119.070 0.038 0.000 2.326 14 H HA 0.208 4.764 4.556 -0.000 0.000 0.301 14 H C 2.688 178.031 175.328 0.025 0.000 1.081 14 H CA 1.452 57.518 56.048 0.031 0.000 1.334 14 H CB -0.061 29.731 29.762 0.050 0.000 1.385 14 H HN 0.389 nan 8.280 nan 0.000 0.504 15 I N 0.845 121.510 120.570 0.158 0.000 2.315 15 I HA -0.175 3.996 4.170 0.001 0.000 0.248 15 I C 2.352 178.436 176.117 -0.056 0.000 1.117 15 I CA 1.094 62.474 61.300 0.133 0.000 1.404 15 I CB -0.787 37.285 38.000 0.120 0.000 1.071 15 I HN 0.439 nan 8.210 nan 0.000 0.419 16 E N 0.902 120.972 120.200 -0.216 0.000 2.049 16 E HA -0.247 4.103 4.350 0.001 0.000 0.198 16 E C 2.027 178.449 176.600 -0.295 0.000 1.007 16 E CA 2.435 58.545 56.400 -0.484 0.000 0.809 16 E CB 0.097 29.649 29.700 -0.247 0.000 0.749 16 E HN 0.355 nan 8.360 nan 0.000 0.450 17 T N 1.230 115.692 114.554 -0.152 0.000 2.720 17 T HA -0.187 4.163 4.350 0.001 0.000 0.268 17 T C 1.835 176.468 174.700 -0.112 0.000 1.037 17 T CA 1.612 63.643 62.100 -0.114 0.000 1.144 17 T CB -0.117 68.704 68.868 -0.079 0.000 0.864 17 T HN 0.195 nan 8.240 nan 0.000 0.444 18 M N 1.022 120.585 119.600 -0.061 0.000 2.108 18 M HA -0.020 4.460 4.480 0.001 0.000 0.261 18 M C 2.826 178.950 176.300 -0.293 0.000 1.066 18 M CA 1.483 56.726 55.300 -0.095 0.000 1.107 18 M CB -1.395 31.271 32.600 0.111 0.000 1.356 18 M HN 0.331 nan 8.290 nan 0.000 0.406 19 A N -0.200 122.500 122.820 -0.200 0.000 1.902 19 A HA -0.174 4.146 4.320 0.001 0.000 0.217 19 A C 2.276 179.713 177.584 -0.245 0.000 1.181 19 A CA 1.632 53.532 52.037 -0.228 0.000 0.623 19 A CB -0.522 18.299 19.000 -0.298 0.000 0.818 19 A HN 0.313 nan 8.150 nan 0.000 0.443 20 R N -0.098 120.268 120.500 -0.222 0.000 2.083 20 R HA -0.067 4.274 4.340 0.001 0.000 0.237 20 R C 2.380 178.593 176.300 -0.146 0.000 1.137 20 R CA 1.694 57.700 56.100 -0.156 0.000 0.951 20 R CB -0.826 29.394 30.300 -0.134 0.000 0.851 20 R HN 0.503 nan 8.270 nan 0.000 0.434 21 A N -0.248 122.472 122.820 -0.165 0.000 1.902 21 A HA -0.120 4.201 4.320 0.001 0.000 0.217 21 A C 2.312 179.787 177.584 -0.181 0.000 1.181 21 A CA 1.682 53.629 52.037 -0.149 0.000 0.623 21 A CB -0.707 18.212 19.000 -0.137 0.000 0.818 21 A HN 0.136 nan 8.150 nan 0.000 0.443 22 V N -0.050 119.689 119.914 -0.291 0.000 2.255 22 V HA -0.295 3.826 4.120 0.001 0.000 0.247 22 V C 3.086 179.074 176.094 -0.177 0.000 1.051 22 V CA 2.093 64.213 62.300 -0.301 0.000 1.018 22 V CB -1.345 30.150 31.823 -0.546 0.000 0.641 22 V HN 0.631 nan 8.190 nan 0.000 0.445 23 A N -0.432 122.297 122.820 -0.152 0.000 1.883 23 A HA -0.294 4.026 4.320 0.001 0.000 0.217 23 A C 2.156 179.696 177.584 -0.074 0.000 1.186 23 A CA 2.171 54.153 52.037 -0.093 0.000 0.624 23 A CB -0.579 18.376 19.000 -0.076 0.000 0.822 23 A HN 0.651 nan 8.150 nan 0.000 0.444 24 E N -0.812 119.341 120.200 -0.077 0.000 2.058 24 E HA -0.149 4.202 4.350 0.001 0.000 0.194 24 E C 2.188 178.757 176.600 -0.051 0.000 0.997 24 E CA 0.897 57.263 56.400 -0.056 0.000 0.801 24 E CB -0.460 29.207 29.700 -0.055 0.000 0.746 24 E HN 0.617 nan 8.360 nan 0.000 0.450 25 G N 1.179 109.940 108.800 -0.065 0.000 2.446 25 G HA2 -0.304 3.656 3.960 0.001 0.000 0.217 25 G HA3 -0.304 3.656 3.960 0.001 0.000 0.217 25 G C 1.703 176.567 174.900 -0.060 0.000 1.168 25 G CA 1.062 46.126 45.100 -0.059 0.000 0.771 25 G HN 0.368 nan 8.290 nan 0.000 0.551 26 A N 1.082 123.861 122.820 -0.068 0.000 1.933 26 A HA -0.016 4.305 4.320 0.001 0.000 0.218 26 A C 2.708 180.269 177.584 -0.038 0.000 1.175 26 A CA 2.528 54.530 52.037 -0.058 0.000 0.628 26 A CB -0.713 18.252 19.000 -0.059 0.000 0.814 26 A HN 0.840 nan 8.150 nan 0.000 0.444 27 S N -0.178 115.502 115.700 -0.033 0.000 2.481 27 S HA -0.092 4.378 4.470 0.001 0.000 0.231 27 S C 1.581 176.171 174.600 -0.017 0.000 0.996 27 S CA 1.198 59.386 58.200 -0.021 0.000 0.942 27 S CB -0.370 62.818 63.200 -0.019 0.000 0.768 27 S HN 0.606 nan 8.310 nan 0.000 0.520 28 K N 0.751 121.140 120.400 -0.019 0.000 2.362 28 K HA 0.109 4.430 4.320 0.001 0.000 0.200 28 K C -0.098 176.497 176.600 -0.009 0.000 1.046 28 K CA 0.389 56.669 56.287 -0.011 0.000 0.952 28 K CB -0.166 32.329 32.500 -0.009 0.000 0.753 28 K HN 0.279 nan 8.250 nan 0.000 0.466 29 V N 2.886 122.791 119.914 -0.014 0.000 2.408 29 V HA -0.010 4.110 4.120 0.001 0.000 0.267 29 V C -0.017 176.072 176.094 -0.008 0.000 1.047 29 V CA -0.745 61.548 62.300 -0.011 0.000 0.937 29 V CB 0.935 32.745 31.823 -0.021 0.000 0.999 29 V HN 0.141 nan 8.190 nan 0.000 0.472 30 D N 4.315 124.713 120.400 -0.003 0.000 2.451 30 D HA 0.301 4.941 4.640 0.001 0.000 0.254 30 D C 1.108 177.406 176.300 -0.003 0.000 1.204 30 D CA 1.785 55.784 54.000 -0.002 0.000 0.896 30 D CB 0.564 41.364 40.800 0.001 0.000 1.136 30 D HN 0.933 nan 8.370 nan 0.000 0.499 31 G N 2.417 111.215 108.800 -0.003 0.000 2.201 31 G HA2 -0.099 3.862 3.960 0.001 0.000 0.212 31 G HA3 -0.099 3.862 3.960 0.001 0.000 0.212 31 G C 0.305 175.203 174.900 -0.004 0.000 0.994 31 G CA 0.107 45.205 45.100 -0.004 0.000 0.644 31 G HN 0.901 nan 8.290 nan 0.000 0.508 32 A N 0.522 123.340 122.820 -0.004 0.000 2.276 32 A HA 0.692 5.013 4.320 0.001 0.000 0.300 32 A C 0.085 177.674 177.584 0.008 0.000 1.235 32 A CA -0.083 51.953 52.037 -0.000 0.000 0.867 32 A CB 0.367 19.362 19.000 -0.009 0.000 1.137 32 A HN 0.388 nan 8.150 nan 0.000 0.527 33 E N 1.667 121.879 120.200 0.021 0.000 2.115 33 E HA 0.431 4.781 4.350 0.001 0.000 0.282 33 E C -0.991 175.648 176.600 0.065 0.000 0.987 33 E CA -0.322 56.098 56.400 0.034 0.000 0.797 33 E CB 1.613 31.330 29.700 0.027 0.000 1.086 33 E HN 0.400 nan 8.360 nan 0.000 0.397 34 V N 4.233 124.176 119.914 0.049 0.000 2.398 34 V HA 0.371 4.491 4.120 0.001 0.000 0.286 34 V C -0.229 175.895 176.094 0.050 0.000 1.026 34 V CA -0.782 61.542 62.300 0.040 0.000 0.868 34 V CB 1.584 33.408 31.823 0.001 0.000 0.982 34 V HN 0.378 nan 8.190 nan 0.000 0.443 35 V N 5.133 125.075 119.914 0.047 0.000 2.656 35 V HA 0.547 4.667 4.120 0.001 0.000 0.307 35 V C -0.435 175.637 176.094 -0.038 0.000 1.051 35 V CA -0.659 61.663 62.300 0.036 0.000 0.893 35 V CB 2.327 34.231 31.823 0.135 0.000 0.999 35 V HN 0.595 nan 8.190 nan 0.000 0.426 36 V N 4.894 124.807 119.914 -0.001 0.000 2.409 36 V HA 0.592 4.713 4.120 0.001 0.000 0.291 36 V C -0.142 175.979 176.094 0.046 0.000 1.020 36 V CA -0.685 61.635 62.300 0.033 0.000 0.848 36 V CB 1.506 33.364 31.823 0.058 0.000 0.990 36 V HN 0.884 nan 8.190 nan 0.000 0.430 37 K N 4.128 124.534 120.400 0.010 0.000 2.482 37 K HA 0.699 5.020 4.320 0.001 0.000 0.257 37 K C -0.894 175.545 176.600 -0.268 0.000 0.969 37 K CA -1.083 55.155 56.287 -0.080 0.000 0.842 37 K CB 3.348 35.775 32.500 -0.121 0.000 1.359 37 K HN 0.781 nan 8.250 nan 0.000 0.441 38 R N -0.703 119.531 120.500 -0.444 0.000 2.787 38 R HA 0.579 4.919 4.340 0.001 0.000 0.271 38 R C 0.011 175.978 176.300 -0.555 0.000 0.993 38 R CA -0.895 54.712 56.100 -0.821 0.000 0.993 38 R CB 0.919 30.683 30.300 -0.894 0.000 1.155 38 R HN 0.383 nan 8.270 nan 0.000 0.486 39 V N -1.778 117.804 119.914 -0.553 0.000 2.904 39 V HA 0.461 4.581 4.120 0.001 0.000 0.305 39 V C -2.293 173.653 176.094 -0.247 0.000 1.067 39 V CA -2.451 59.517 62.300 -0.554 0.000 1.044 39 V CB 0.376 31.837 31.823 -0.602 0.000 1.050 39 V HN 0.690 nan 8.190 nan 0.000 0.475 40 P HA 0.196 nan 4.420 nan 0.000 0.267 40 P C -0.504 176.741 177.300 -0.092 0.000 1.200 40 P CA 0.138 63.192 63.100 -0.076 0.000 0.772 40 P CB 0.345 32.047 31.700 0.002 0.000 0.855 41 E N 1.108 121.237 120.200 -0.118 0.000 2.373 41 E HA 0.117 4.468 4.350 0.001 0.000 0.267 41 E C 0.698 177.222 176.600 -0.127 0.000 1.032 41 E CA 0.267 56.579 56.400 -0.147 0.000 0.889 41 E CB 0.260 29.780 29.700 -0.299 0.000 0.984 41 E HN 0.502 nan 8.360 nan 0.000 0.425 42 T N 0.521 114.997 114.554 -0.130 0.000 2.969 42 T HA 0.253 4.604 4.350 0.001 0.000 0.250 42 T C 0.990 175.661 174.700 -0.048 0.000 1.021 42 T CA -0.264 61.784 62.100 -0.088 0.000 1.003 42 T CB 0.002 68.808 68.868 -0.104 0.000 1.040 42 T HN 0.365 nan 8.240 nan 0.000 0.492 43 M N 2.526 122.112 119.600 -0.024 0.000 2.248 43 M HA 0.285 4.766 4.480 0.001 0.000 0.337 43 M C -2.350 173.972 176.300 0.037 0.000 1.121 43 M CA -1.766 53.556 55.300 0.037 0.000 1.155 43 M CB -0.066 32.610 32.600 0.128 0.000 1.514 43 M HN -0.067 nan 8.290 nan 0.000 0.452 44 P HA 0.017 nan 4.420 nan 0.000 0.264 44 P C -2.131 175.217 177.300 0.081 0.000 1.183 44 P CA -0.728 62.398 63.100 0.044 0.000 0.763 44 P CB -0.048 31.678 31.700 0.043 0.000 0.807 45 P HA -0.231 nan 4.420 nan 0.000 0.216 45 P C 1.549 178.942 177.300 0.156 0.000 1.153 45 P CA 1.438 64.594 63.100 0.095 0.000 0.858 45 P CB -0.066 31.660 31.700 0.043 0.000 0.789 46 Q N -0.544 119.317 119.800 0.100 0.000 2.124 46 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 46 Q C 1.984 178.040 176.000 0.093 0.000 0.977 46 Q CA 1.256 57.111 55.803 0.088 0.000 0.850 46 Q CB -0.494 28.278 28.738 0.057 0.000 0.901 46 Q HN 0.219 nan 8.270 nan 0.000 0.429 47 L N -0.480 120.804 121.223 0.102 0.000 2.109 47 L HA -0.100 4.241 4.340 0.001 0.000 0.207 47 L C 2.304 179.240 176.870 0.111 0.000 1.086 47 L CA 0.694 55.588 54.840 0.090 0.000 0.760 47 L CB -0.574 41.533 42.059 0.080 0.000 0.910 47 L HN 0.290 nan 8.230 nan 0.000 0.437 48 F N 1.597 121.556 119.950 0.016 0.000 2.091 48 F HA -0.256 4.272 4.527 0.001 0.000 0.299 48 F C 2.584 178.395 175.800 0.018 0.000 1.103 48 F CA 1.748 59.753 58.000 0.009 0.000 1.228 48 F CB -0.028 38.975 39.000 0.005 0.000 0.984 48 F HN 0.039 nan 8.300 nan 0.000 0.477 49 E N 0.682 120.921 120.200 0.066 0.000 2.047 49 E HA -0.171 4.179 4.350 0.001 0.000 0.191 49 E C 2.148 178.716 176.600 -0.054 0.000 0.987 49 E CA 1.304 57.693 56.400 -0.019 0.000 0.799 49 E CB -0.484 29.270 29.700 0.090 0.000 0.752 49 E HN 0.510 nan 8.360 nan 0.000 0.449 50 K N 0.687 121.083 120.400 -0.006 0.000 2.209 50 K HA -0.003 4.318 4.320 0.001 0.000 0.204 50 K C 1.848 178.443 176.600 -0.009 0.000 1.048 50 K CA 0.930 57.217 56.287 -0.001 0.000 0.940 50 K CB -0.006 32.505 32.500 0.018 0.000 0.729 50 K HN 0.003 nan 8.250 nan 0.000 0.451 51 A N 0.613 123.416 122.820 -0.028 0.000 2.238 51 A HA 0.177 4.498 4.320 0.001 0.000 0.208 51 A C 1.306 178.923 177.584 0.055 0.000 1.177 51 A CA 0.747 52.792 52.037 0.014 0.000 0.804 51 A CB -0.312 18.703 19.000 0.024 0.000 0.823 51 A HN 0.394 nan 8.150 nan 0.000 0.482 52 G N -1.349 107.427 108.800 -0.040 0.000 2.137 52 G HA2 -0.013 3.947 3.960 0.001 0.000 0.237 52 G HA3 -0.013 3.947 3.960 0.001 0.000 0.237 52 G C 0.673 175.532 174.900 -0.069 0.000 1.002 52 G CA 0.203 45.306 45.100 0.004 0.000 0.702 52 G HN 1.410 nan 8.290 nan 0.000 0.515 53 G N -0.275 108.160 108.800 -0.608 0.000 2.414 53 G HA2 0.385 4.346 3.960 0.001 0.000 0.236 53 G HA3 0.385 4.346 3.960 0.001 0.000 0.236 53 G C 0.251 174.818 174.900 -0.554 0.000 1.293 53 G CA 0.464 44.812 45.100 -1.253 0.000 0.869 53 G HN 0.643 nan 8.290 nan 0.000 0.556 54 K N 0.948 121.253 120.400 -0.158 0.000 2.258 54 K HA 0.312 4.632 4.320 0.001 0.000 0.284 54 K C 0.733 177.474 176.600 0.234 0.000 1.051 54 K CA -0.446 55.882 56.287 0.068 0.000 0.923 54 K CB 0.602 33.136 32.500 0.057 0.000 1.046 54 K HN 0.510 nan 8.250 nan 0.000 0.474 55 T N 2.675 117.339 114.554 0.183 0.000 2.901 55 T HA 0.107 4.457 4.350 0.001 0.000 0.301 55 T C -0.350 174.409 174.700 0.097 0.000 1.012 55 T CA -0.060 62.136 62.100 0.161 0.000 1.135 55 T CB 0.750 69.695 68.868 0.127 0.000 0.936 55 T HN 0.667 nan 8.240 nan 0.000 0.539 56 Q N 1.918 121.763 119.800 0.075 0.000 2.377 56 Q HA 0.404 4.744 4.340 0.001 0.000 0.271 56 Q C 1.037 177.065 176.000 0.047 0.000 1.077 56 Q CA -0.773 55.071 55.803 0.068 0.000 0.820 56 Q CB 2.083 30.880 28.738 0.098 0.000 1.347 56 Q HN 0.935 nan 8.270 nan 0.000 0.444 57 T N -2.341 112.242 114.554 0.050 0.000 3.057 57 T HA 0.265 4.616 4.350 0.001 0.000 0.254 57 T C 0.837 175.560 174.700 0.039 0.000 1.094 57 T CA 0.187 62.307 62.100 0.034 0.000 1.088 57 T CB 0.203 69.086 68.868 0.025 0.000 0.934 57 T HN 0.573 nan 8.240 nan 0.000 0.497 58 A N 3.907 126.770 122.820 0.073 0.000 2.540 58 A HA 0.485 4.806 4.320 0.001 0.000 0.239 58 A C -2.024 175.567 177.584 0.012 0.000 1.061 58 A CA -1.147 50.934 52.037 0.073 0.000 0.758 58 A CB -0.226 18.889 19.000 0.192 0.000 0.991 58 A HN 0.389 nan 8.150 nan 0.000 0.502 59 P HA 0.236 nan 4.420 nan 0.000 0.274 59 P C -0.472 176.788 177.300 -0.068 0.000 1.237 59 P CA -0.291 62.794 63.100 -0.024 0.000 0.793 59 P CB 0.522 32.219 31.700 -0.005 0.000 0.977 60 V N 1.497 121.368 119.914 -0.072 0.000 2.508 60 V HA 0.269 4.389 4.120 0.001 0.000 0.281 60 V C 1.070 177.129 176.094 -0.058 0.000 1.041 60 V CA -0.356 61.884 62.300 -0.100 0.000 1.016 60 V CB -0.068 31.710 31.823 -0.074 0.000 0.984 60 V HN 0.711 nan 8.190 nan 0.000 0.478 61 A N 4.563 127.319 122.820 -0.106 0.000 2.407 61 A HA 0.564 4.885 4.320 0.001 0.000 0.248 61 A C 0.726 178.423 177.584 0.189 0.000 1.082 61 A CA 0.093 52.127 52.037 -0.004 0.000 0.785 61 A CB 0.202 19.134 19.000 -0.114 0.000 1.020 61 A HN 1.011 nan 8.150 nan 0.000 0.489 62 T N -0.240 114.458 114.554 0.240 0.000 2.928 62 T HA 0.529 4.880 4.350 0.001 0.000 0.284 62 T C -2.160 172.729 174.700 0.315 0.000 1.008 62 T CA -1.746 60.512 62.100 0.264 0.000 1.057 62 T CB 1.364 70.309 68.868 0.128 0.000 1.018 62 T HN 0.291 nan 8.240 nan 0.000 0.493 63 P HA -0.132 nan 4.420 nan 0.000 0.215 63 P C 1.653 178.955 177.300 0.004 0.000 1.153 63 P CA 0.930 63.886 63.100 -0.240 0.000 0.853 63 P CB 0.103 31.561 31.700 -0.405 0.000 0.788 64 Q N 0.957 120.778 119.800 0.035 0.000 2.170 64 Q HA -0.206 4.135 4.340 0.001 0.000 0.203 64 Q C 1.951 178.010 176.000 0.098 0.000 0.976 64 Q CA 1.822 57.659 55.803 0.056 0.000 0.858 64 Q CB -0.952 27.812 28.738 0.043 0.000 0.907 64 Q HN 0.421 nan 8.270 nan 0.000 0.433 65 E N -0.682 119.602 120.200 0.139 0.000 2.338 65 E HA -0.155 4.195 4.350 0.001 0.000 0.197 65 E C 1.434 178.201 176.600 0.279 0.000 1.007 65 E CA 0.577 57.086 56.400 0.182 0.000 0.849 65 E CB -0.244 29.578 29.700 0.203 0.000 0.774 65 E HN 0.288 nan 8.360 nan 0.000 0.506 66 L N 1.518 122.888 121.223 0.246 0.000 2.187 66 L HA -0.144 4.197 4.340 0.001 0.000 0.213 66 L C 2.553 179.571 176.870 0.247 0.000 1.100 66 L CA 1.736 56.730 54.840 0.257 0.000 0.765 66 L CB -0.667 41.501 42.059 0.182 0.000 0.904 66 L HN 0.299 nan 8.230 nan 0.000 0.437 67 A N -0.881 122.032 122.820 0.156 0.000 2.070 67 A HA -0.186 4.135 4.320 0.001 0.000 0.220 67 A C 1.780 179.396 177.584 0.053 0.000 1.159 67 A CA 1.651 53.747 52.037 0.097 0.000 0.656 67 A CB -0.483 18.556 19.000 0.065 0.000 0.800 67 A HN 0.423 nan 8.150 nan 0.000 0.453 68 D N -1.778 118.628 120.400 0.010 0.000 2.355 68 D HA 0.075 4.716 4.640 0.001 0.000 0.218 68 D C -0.285 175.770 176.300 -0.409 0.000 1.004 68 D CA 0.554 54.415 54.000 -0.232 0.000 0.880 68 D CB -0.039 40.521 40.800 -0.400 0.000 0.911 68 D HN 0.551 nan 8.370 nan 0.000 0.528 69 Y N 0.540 120.841 120.300 0.002 0.000 2.496 69 Y HA 0.198 4.749 4.550 0.002 0.000 0.331 69 Y C 1.401 177.296 175.900 -0.008 0.000 1.140 69 Y CA -0.868 57.226 58.100 -0.010 0.000 1.166 69 Y CB 1.250 39.695 38.460 -0.025 0.000 1.249 69 Y HN -0.298 nan 8.280 nan 0.000 0.479 70 D N 0.658 121.140 120.400 0.137 0.000 2.301 70 D HA 0.220 4.861 4.640 0.001 0.000 0.206 70 D C -0.090 176.246 176.300 0.060 0.000 0.979 70 D CA 0.637 54.679 54.000 0.070 0.000 0.874 70 D CB 0.497 41.317 40.800 0.033 0.000 0.968 70 D HN 0.431 nan 8.370 nan 0.000 0.510 71 A N 0.706 123.569 122.820 0.072 0.000 2.459 71 A HA 0.627 4.947 4.320 0.001 0.000 0.296 71 A C -1.092 176.473 177.584 -0.031 0.000 1.039 71 A CA -0.569 51.478 52.037 0.017 0.000 0.698 71 A CB 1.256 20.248 19.000 -0.014 0.000 1.261 71 A HN 0.008 nan 8.150 nan 0.000 0.405 72 I N 3.157 123.677 120.570 -0.084 0.000 2.418 72 I HA 0.401 4.572 4.170 0.001 0.000 0.287 72 I C -0.761 175.171 176.117 -0.308 0.000 1.008 72 I CA -0.356 60.750 61.300 -0.323 0.000 1.104 72 I CB 1.772 39.441 38.000 -0.552 0.000 1.264 72 I HN 0.499 nan 8.210 nan 0.000 0.438 73 I N 6.036 126.455 120.570 -0.251 0.000 2.328 73 I HA 0.345 4.515 4.170 0.001 0.000 0.287 73 I C -0.831 175.291 176.117 0.007 0.000 1.012 73 I CA -0.393 60.930 61.300 0.039 0.000 1.195 73 I CB 0.631 38.723 38.000 0.152 0.000 1.350 73 I HN 0.327 nan 8.210 nan 0.000 0.464 74 F N 3.825 123.857 119.950 0.137 0.000 2.410 74 F HA 0.604 5.131 4.527 0.000 0.000 0.349 74 F C 0.975 176.534 175.800 -0.402 0.000 1.117 74 F CA -0.544 57.438 58.000 -0.030 0.000 1.104 74 F CB 1.692 40.690 39.000 -0.002 0.000 1.122 74 F HN 0.409 nan 8.300 nan 0.000 0.483 75 G N 1.044 109.550 108.800 -0.490 0.000 2.470 75 G HA2 0.544 4.504 3.960 0.001 0.000 0.320 75 G HA3 0.544 4.504 3.960 0.001 0.000 0.320 75 G C -1.297 173.387 174.900 -0.360 0.000 1.245 75 G CA -0.600 43.766 45.100 -1.224 0.000 0.935 75 G HN 0.633 nan 8.290 nan 0.000 0.476 76 T N 2.884 117.276 114.554 -0.271 0.000 2.956 76 T HA 0.711 5.062 4.350 0.001 0.000 0.312 76 T C -2.925 171.769 174.700 -0.010 0.000 1.151 76 T CA -1.433 60.647 62.100 -0.033 0.000 1.024 76 T CB 2.613 71.479 68.868 -0.004 0.000 1.140 76 T HN 0.334 nan 8.240 nan 0.000 0.473 77 P HA 0.267 nan 4.420 nan 0.000 0.276 77 P C -0.203 177.104 177.300 0.010 0.000 1.252 77 P CA -0.185 62.942 63.100 0.046 0.000 0.802 77 P CB 0.489 32.243 31.700 0.089 0.000 1.035 78 T N 1.721 116.261 114.554 -0.023 0.000 2.913 78 T HA 0.203 4.553 4.350 0.001 0.000 0.297 78 T C 0.043 174.680 174.700 -0.105 0.000 1.029 78 T CA -0.419 61.649 62.100 -0.053 0.000 1.104 78 T CB -0.304 68.534 68.868 -0.050 0.000 0.964 78 T HN 0.199 nan 8.240 nan 0.000 0.532 79 R N 4.086 124.512 120.500 -0.123 0.000 2.358 79 R HA 0.220 4.561 4.340 0.001 0.000 0.309 79 R C -0.627 175.588 176.300 -0.141 0.000 1.026 79 R CA -0.610 55.328 56.100 -0.271 0.000 0.909 79 R CB 0.066 30.258 30.300 -0.179 0.000 1.153 79 R HN 0.813 nan 8.270 nan 0.000 0.515 80 F N 1.525 121.470 119.950 -0.007 0.000 2.943 80 F HA -0.266 4.261 4.527 0.001 0.000 0.258 80 F C 1.347 177.131 175.800 -0.026 0.000 0.995 80 F CA 1.333 59.324 58.000 -0.015 0.000 0.896 80 F CB -1.988 37.003 39.000 -0.014 0.000 0.821 80 F HN 0.934 nan 8.300 nan 0.000 0.828 81 G N -0.779 108.075 108.800 0.091 0.000 2.179 81 G HA2 -0.335 3.626 3.960 0.001 0.000 0.260 81 G HA3 -0.335 3.626 3.960 0.001 0.000 0.260 81 G C 0.222 175.121 174.900 -0.002 0.000 0.977 81 G CA 0.270 45.390 45.100 0.033 0.000 0.641 81 G HN 0.676 nan 8.290 nan 0.000 0.533 82 N N -0.361 118.342 118.700 0.006 0.000 2.453 82 N HA 0.665 5.406 4.740 0.001 0.000 0.290 82 N C 0.752 176.238 175.510 -0.039 0.000 1.250 82 N CA -0.606 52.431 53.050 -0.023 0.000 0.815 82 N CB 0.917 39.403 38.487 -0.002 0.000 1.381 82 N HN 0.435 nan 8.380 nan 0.000 0.510 83 M N 0.273 119.842 119.600 -0.051 0.000 2.245 83 M HA 0.164 4.645 4.480 0.001 0.000 0.312 83 M C 0.312 176.586 176.300 -0.043 0.000 1.070 83 M CA -0.178 55.093 55.300 -0.047 0.000 1.162 83 M CB 0.220 32.788 32.600 -0.054 0.000 1.448 83 M HN 0.416 nan 8.290 nan 0.000 0.446 84 S N 1.814 117.491 115.700 -0.039 0.000 2.579 84 S HA 0.293 4.764 4.470 0.001 0.000 0.275 84 S C 1.228 175.760 174.600 -0.114 0.000 1.345 84 S CA -0.445 57.710 58.200 -0.075 0.000 1.031 84 S CB 0.810 63.965 63.200 -0.075 0.000 0.892 84 S HN 0.937 nan 8.310 nan 0.000 0.529 85 G N 1.042 109.765 108.800 -0.128 0.000 2.475 85 G HA2 -0.238 3.722 3.960 0.001 0.000 0.220 85 G HA3 -0.238 3.722 3.960 0.001 0.000 0.220 85 G C 1.227 176.025 174.900 -0.171 0.000 1.125 85 G CA 1.074 46.101 45.100 -0.123 0.000 0.755 85 G HN 0.744 nan 8.290 nan 0.000 0.565 86 Q N -0.902 118.701 119.800 -0.328 0.000 2.046 86 Q HA 0.075 4.415 4.340 0.001 0.000 0.200 86 Q C 2.413 178.307 176.000 -0.177 0.000 0.975 86 Q CA 1.467 57.038 55.803 -0.386 0.000 0.836 86 Q CB -0.360 27.793 28.738 -0.976 0.000 0.896 86 Q HN 0.470 nan 8.270 nan 0.000 0.428 87 M N 0.176 119.691 119.600 -0.141 0.000 2.117 87 M HA -0.106 4.374 4.480 0.001 0.000 0.262 87 M C 1.922 178.252 176.300 0.049 0.000 1.065 87 M CA 1.566 56.870 55.300 0.006 0.000 1.114 87 M CB -0.112 32.500 32.600 0.019 0.000 1.361 87 M HN -0.034 nan 8.290 nan 0.000 0.408 88 R N -0.398 120.092 120.500 -0.016 0.000 2.094 88 R HA -0.113 4.228 4.340 0.001 0.000 0.239 88 R C 1.934 178.233 176.300 -0.002 0.000 1.137 88 R CA 2.655 58.743 56.100 -0.019 0.000 0.943 88 R CB -1.312 28.961 30.300 -0.045 0.000 0.850 88 R HN 0.482 nan 8.270 nan 0.000 0.433 89 T N 0.550 115.098 114.554 -0.009 0.000 2.699 89 T HA -0.185 4.166 4.350 0.001 0.000 0.268 89 T C 1.504 176.233 174.700 0.048 0.000 1.036 89 T CA 1.653 63.753 62.100 0.000 0.000 1.147 89 T CB -0.498 68.358 68.868 -0.019 0.000 0.862 89 T HN 0.271 nan 8.240 nan 0.000 0.446 90 F N 1.461 121.380 119.950 -0.052 0.000 2.102 90 F HA 0.001 4.529 4.527 0.002 0.000 0.298 90 F C 1.967 177.773 175.800 0.010 0.000 1.105 90 F CA 1.138 59.126 58.000 -0.019 0.000 1.239 90 F CB -0.390 38.601 39.000 -0.014 0.000 0.991 90 F HN 0.042 nan 8.300 nan 0.000 0.474 91 L N -0.141 121.153 121.223 0.119 0.000 2.191 91 L HA -0.211 4.130 4.340 0.001 0.000 0.212 91 L C 1.718 178.570 176.870 -0.030 0.000 1.103 91 L CA 1.145 56.010 54.840 0.042 0.000 0.769 91 L CB -0.780 41.316 42.059 0.062 0.000 0.908 91 L HN 0.070 nan 8.230 nan 0.000 0.438 92 D N -0.167 120.203 120.400 -0.051 0.000 2.310 92 D HA -0.149 4.492 4.640 0.001 0.000 0.212 92 D C 1.703 177.951 176.300 -0.088 0.000 0.965 92 D CA 0.923 54.881 54.000 -0.071 0.000 0.879 92 D CB -0.002 40.759 40.800 -0.065 0.000 0.921 92 D HN 0.424 nan 8.370 nan 0.000 0.510 93 Q N -0.609 119.105 119.800 -0.143 0.000 2.246 93 Q HA 0.069 4.410 4.340 0.001 0.000 0.202 93 Q C 0.849 176.757 176.000 -0.153 0.000 0.883 93 Q CA 0.194 55.901 55.803 -0.159 0.000 0.952 93 Q CB 0.398 29.010 28.738 -0.209 0.000 1.078 93 Q HN 0.194 nan 8.270 nan 0.000 0.493 94 T N -4.231 110.275 114.554 -0.080 0.000 3.206 94 T HA 0.167 4.518 4.350 0.001 0.000 0.253 94 T C 1.556 176.380 174.700 0.207 0.000 1.042 94 T CA 0.227 62.359 62.100 0.053 0.000 0.931 94 T CB 0.464 69.403 68.868 0.117 0.000 1.029 94 T HN 0.254 nan 8.240 nan 0.000 0.564 95 G N 1.650 110.514 108.800 0.106 0.000 2.422 95 G HA2 0.031 3.992 3.960 0.001 0.000 0.218 95 G HA3 0.031 3.992 3.960 0.001 0.000 0.218 95 G C 1.484 176.528 174.900 0.241 0.000 1.146 95 G CA 0.460 45.647 45.100 0.145 0.000 0.769 95 G HN 0.602 nan 8.290 nan 0.000 0.547 96 G N 0.878 109.770 108.800 0.153 0.000 2.421 96 G HA2 -0.117 3.843 3.960 0.001 0.000 0.216 96 G HA3 -0.117 3.843 3.960 0.001 0.000 0.216 96 G C 1.677 176.676 174.900 0.164 0.000 1.171 96 G CA 0.845 46.025 45.100 0.133 0.000 0.775 96 G HN 0.300 nan 8.290 nan 0.000 0.543 97 L N -0.665 120.674 121.223 0.194 0.000 2.042 97 L HA 0.002 4.343 4.340 0.001 0.000 0.210 97 L C 2.333 179.394 176.870 0.317 0.000 1.076 97 L CA 1.077 56.051 54.840 0.223 0.000 0.749 97 L CB -1.105 41.080 42.059 0.210 0.000 0.893 97 L HN 0.545 nan 8.230 nan 0.000 0.432 98 W N 0.344 121.789 121.300 0.242 0.000 2.333 98 W HA -0.240 4.420 4.660 0.001 0.000 0.316 98 W C 2.483 179.037 176.519 0.059 0.000 1.215 98 W CA 2.358 59.759 57.345 0.094 0.000 1.278 98 W CB -0.326 29.051 29.460 -0.138 0.000 1.154 98 W HN 0.133 nan 8.180 nan 0.000 0.486 99 A N -0.165 122.734 122.820 0.131 0.000 2.019 99 A HA -0.194 4.127 4.320 0.001 0.000 0.219 99 A C 1.986 179.455 177.584 -0.191 0.000 1.164 99 A CA 2.326 54.291 52.037 -0.120 0.000 0.644 99 A CB -1.311 17.768 19.000 0.133 0.000 0.805 99 A HN 0.408 nan 8.150 nan 0.000 0.449 100 S N -2.169 113.481 115.700 -0.084 0.000 2.575 100 S HA 0.391 4.862 4.470 0.001 0.000 0.215 100 S C 1.320 175.864 174.600 -0.092 0.000 0.966 100 S CA 0.958 59.113 58.200 -0.075 0.000 0.911 100 S CB -0.277 62.916 63.200 -0.012 0.000 0.780 100 S HN 1.890 nan 8.310 nan 0.000 0.514 101 G N 1.025 109.751 108.800 -0.124 0.000 2.198 101 G HA2 -0.239 3.721 3.960 0.001 0.000 0.260 101 G HA3 -0.239 3.721 3.960 0.001 0.000 0.260 101 G C 0.925 175.873 174.900 0.079 0.000 1.025 101 G CA 0.174 45.242 45.100 -0.053 0.000 0.769 101 G HN 1.152 nan 8.290 nan 0.000 0.507 102 A N -0.803 122.075 122.820 0.096 0.000 2.019 102 A HA 0.267 4.587 4.320 0.001 0.000 0.219 102 A C 2.152 179.814 177.584 0.130 0.000 1.164 102 A CA 1.676 53.775 52.037 0.103 0.000 0.644 102 A CB -0.126 18.931 19.000 0.094 0.000 0.805 102 A HN 0.920 nan 8.150 nan 0.000 0.449 103 L N -2.099 119.233 121.223 0.181 0.000 2.728 103 L HA 0.214 4.554 4.340 0.001 0.000 0.238 103 L C 0.324 177.289 176.870 0.159 0.000 1.143 103 L CA -0.510 54.416 54.840 0.143 0.000 0.937 103 L CB -0.158 41.928 42.059 0.046 0.000 1.225 103 L HN 0.417 nan 8.230 nan 0.000 0.507 104 Y N 1.184 121.535 120.300 0.085 0.000 2.544 104 Y HA 0.299 4.850 4.550 0.001 0.000 0.330 104 Y C 1.476 177.401 175.900 0.042 0.000 1.136 104 Y CA 0.968 59.104 58.100 0.060 0.000 1.417 104 Y CB 0.870 39.335 38.460 0.008 0.000 1.229 104 Y HN 0.256 nan 8.280 nan 0.000 0.532 105 G N 3.887 112.508 108.800 -0.299 0.000 2.189 105 G HA2 -0.325 3.635 3.960 0.001 0.000 0.267 105 G HA3 -0.325 3.635 3.960 0.001 0.000 0.267 105 G C 0.285 175.163 174.900 -0.037 0.000 0.975 105 G CA 0.286 45.316 45.100 -0.117 0.000 0.644 105 G HN 0.584 nan 8.290 nan 0.000 0.537 106 K N 0.071 120.467 120.400 -0.007 0.000 2.295 106 K HA 0.501 4.821 4.320 0.001 0.000 0.270 106 K C 0.915 177.519 176.600 0.006 0.000 1.011 106 K CA -0.449 55.851 56.287 0.022 0.000 0.953 106 K CB 0.741 33.278 32.500 0.061 0.000 0.956 106 K HN 0.245 nan 8.250 nan 0.000 0.477 107 L N 1.885 123.111 121.223 0.006 0.000 2.426 107 L HA 0.285 4.626 4.340 0.001 0.000 0.271 107 L C 0.141 177.043 176.870 0.052 0.000 1.169 107 L CA -0.214 54.623 54.840 -0.005 0.000 0.836 107 L CB 0.880 42.915 42.059 -0.040 0.000 1.112 107 L HN 0.697 nan 8.230 nan 0.000 0.465 108 A N 2.459 125.326 122.820 0.078 0.000 2.449 108 A HA 0.794 5.115 4.320 0.001 0.000 0.302 108 A C -0.767 176.938 177.584 0.201 0.000 1.048 108 A CA -0.404 51.767 52.037 0.223 0.000 0.708 108 A CB 2.107 21.275 19.000 0.280 0.000 1.274 108 A HN 0.536 nan 8.150 nan 0.000 0.410 109 S N -0.066 115.830 115.700 0.327 0.000 2.570 109 S HA 0.755 5.226 4.470 0.001 0.000 0.270 109 S C -1.651 173.242 174.600 0.488 0.000 1.149 109 S CA -0.333 58.077 58.200 0.350 0.000 0.837 109 S CB 1.660 65.004 63.200 0.240 0.000 1.124 109 S HN 1.244 nan 8.310 nan 0.000 0.465 110 V N 3.708 123.926 119.914 0.506 0.000 2.841 110 V HA 0.729 4.849 4.120 0.001 0.000 0.310 110 V C -1.096 175.227 176.094 0.382 0.000 1.090 110 V CA -0.732 61.812 62.300 0.406 0.000 0.930 110 V CB 1.422 33.423 31.823 0.297 0.000 1.014 110 V HN 0.817 nan 8.190 nan 0.000 0.425 111 F N 1.493 121.547 119.950 0.173 0.000 2.588 111 F HA 0.950 5.477 4.527 0.000 0.000 0.314 111 F C -0.249 175.605 175.800 0.090 0.000 1.069 111 F CA -0.659 57.410 58.000 0.114 0.000 0.931 111 F CB 2.067 41.123 39.000 0.093 0.000 1.260 111 F HN 0.470 nan 8.300 nan 0.000 0.465 112 S N 0.524 116.306 115.700 0.137 0.000 2.720 112 S HA 0.811 5.282 4.470 0.001 0.000 0.287 112 S C -1.581 173.071 174.600 0.086 0.000 1.168 112 S CA -0.422 57.797 58.200 0.030 0.000 0.832 112 S CB 1.778 64.974 63.200 -0.006 0.000 1.166 112 S HN 1.091 nan 8.310 nan 0.000 0.493 113 S N 0.445 116.169 115.700 0.041 0.000 2.533 113 S HA 0.778 5.249 4.470 0.001 0.000 0.271 113 S C -1.234 173.359 174.600 -0.011 0.000 1.143 113 S CA -0.047 58.173 58.200 0.033 0.000 0.891 113 S CB 1.349 64.583 63.200 0.056 0.000 1.105 113 S HN 1.183 nan 8.310 nan 0.000 0.468 114 T N 0.444 114.976 114.554 -0.037 0.000 2.864 114 T HA 0.640 4.990 4.350 0.001 0.000 0.299 114 T C 1.165 175.813 174.700 -0.087 0.000 1.166 114 T CA -0.210 61.858 62.100 -0.053 0.000 1.007 114 T CB 0.939 69.789 68.868 -0.030 0.000 1.219 114 T HN 0.774 nan 8.240 nan 0.000 0.506 115 G N 0.523 109.272 108.800 -0.085 0.000 2.414 115 G HA2 0.095 4.055 3.960 0.001 0.000 0.215 115 G HA3 0.095 4.055 3.960 0.001 0.000 0.215 115 G C 1.089 175.951 174.900 -0.064 0.000 1.188 115 G CA 1.339 46.383 45.100 -0.094 0.000 0.783 115 G HN 1.372 nan 8.290 nan 0.000 0.537 116 T N -4.373 110.159 114.554 -0.037 0.000 3.399 116 T HA 0.501 4.852 4.350 0.001 0.000 0.305 116 T C 1.362 176.056 174.700 -0.010 0.000 0.983 116 T CA 0.646 62.733 62.100 -0.021 0.000 0.967 116 T CB 0.641 69.502 68.868 -0.011 0.000 1.186 116 T HN 1.474 nan 8.240 nan 0.000 0.504 117 G N 1.022 109.816 108.800 -0.011 0.000 2.345 117 G HA2 -0.081 3.879 3.960 0.001 0.000 0.218 117 G HA3 -0.081 3.879 3.960 0.001 0.000 0.218 117 G C 0.598 175.501 174.900 0.006 0.000 1.058 117 G CA -0.234 44.865 45.100 -0.002 0.000 0.632 117 G HN 1.155 nan 8.290 nan 0.000 0.508 118 G N -0.239 108.568 108.800 0.010 0.000 2.361 118 G HA2 0.541 4.501 3.960 0.001 0.000 0.260 118 G HA3 0.541 4.501 3.960 0.001 0.000 0.260 118 G C 1.399 176.310 174.900 0.019 0.000 1.261 118 G CA 1.688 46.800 45.100 0.019 0.000 0.897 118 G HN 1.996 nan 8.290 nan 0.000 0.499 119 G N 1.775 110.584 108.800 0.014 0.000 2.194 119 G HA2 -0.322 3.639 3.960 0.001 0.000 0.236 119 G HA3 -0.322 3.639 3.960 0.001 0.000 0.236 119 G C 1.220 176.111 174.900 -0.016 0.000 0.987 119 G CA 0.936 46.038 45.100 0.004 0.000 0.635 119 G HN 1.032 nan 8.290 nan 0.000 0.520 120 Q N 0.198 119.995 119.800 -0.005 0.000 2.119 120 Q HA 0.053 4.393 4.340 0.001 0.000 0.201 120 Q C 1.959 177.952 176.000 -0.012 0.000 0.972 120 Q CA 1.644 57.444 55.803 -0.005 0.000 0.847 120 Q CB -0.350 28.395 28.738 0.012 0.000 0.903 120 Q HN 0.642 nan 8.270 nan 0.000 0.433 121 E N 0.736 120.939 120.200 0.006 0.000 2.047 121 E HA -0.154 4.196 4.350 0.001 0.000 0.191 121 E C 2.322 178.794 176.600 -0.214 0.000 0.987 121 E CA 1.025 57.413 56.400 -0.020 0.000 0.799 121 E CB 0.024 29.768 29.700 0.073 0.000 0.752 121 E HN 0.391 nan 8.360 nan 0.000 0.449 122 Q N 0.308 120.017 119.800 -0.151 0.000 2.124 122 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 122 Q C 2.313 178.205 176.000 -0.180 0.000 0.977 122 Q CA 1.411 57.112 55.803 -0.170 0.000 0.850 122 Q CB -0.615 28.069 28.738 -0.090 0.000 0.901 122 Q HN 0.288 nan 8.270 nan 0.000 0.429 123 T N 1.796 116.268 114.554 -0.137 0.000 2.684 123 T HA -0.117 4.234 4.350 0.001 0.000 0.267 123 T C 2.065 176.644 174.700 -0.201 0.000 1.036 123 T CA 1.176 63.199 62.100 -0.128 0.000 1.148 123 T CB -0.217 68.601 68.868 -0.082 0.000 0.863 123 T HN 0.200 nan 8.240 nan 0.000 0.436 124 I N 1.561 121.966 120.570 -0.276 0.000 2.163 124 I HA -0.170 4.000 4.170 0.001 0.000 0.240 124 I C 3.028 178.655 176.117 -0.817 0.000 1.081 124 I CA 1.666 62.700 61.300 -0.443 0.000 1.353 124 I CB -0.790 36.974 38.000 -0.394 0.000 1.054 124 I HN 0.392 nan 8.210 nan 0.000 0.407 125 T N -1.686 112.332 114.554 -0.893 0.000 2.867 125 T HA -0.125 4.226 4.350 0.001 0.000 0.268 125 T C 1.911 176.417 174.700 -0.324 0.000 1.057 125 T CA 1.301 62.863 62.100 -0.897 0.000 1.136 125 T CB -0.603 67.804 68.868 -0.768 0.000 0.874 125 T HN 0.439 nan 8.240 nan 0.000 0.466 126 S N 0.700 116.250 115.700 -0.250 0.000 2.461 126 S HA -0.042 4.428 4.470 0.001 0.000 0.228 126 S C 2.015 176.566 174.600 -0.081 0.000 1.005 126 S CA 0.901 59.030 58.200 -0.119 0.000 0.942 126 S CB -1.031 62.106 63.200 -0.106 0.000 0.776 126 S HN 0.540 nan 8.310 nan 0.000 0.514 127 T N 0.893 115.376 114.554 -0.118 0.000 2.857 127 T HA -0.004 4.346 4.350 0.001 0.000 0.266 127 T C 1.240 175.980 174.700 0.066 0.000 1.048 127 T CA 0.949 63.003 62.100 -0.076 0.000 1.139 127 T CB -0.367 68.435 68.868 -0.111 0.000 0.874 127 T HN 0.488 nan 8.240 nan 0.000 0.455 128 W N 2.175 123.434 121.300 -0.069 0.000 2.321 128 W HA -0.132 4.529 4.660 0.001 0.000 0.306 128 W C 2.597 179.111 176.519 -0.009 0.000 1.217 128 W CA 0.778 58.103 57.345 -0.033 0.000 1.257 128 W CB -1.834 27.619 29.460 -0.011 0.000 1.145 128 W HN 0.261 nan 8.180 nan 0.000 0.509 129 T N -0.106 114.593 114.554 0.243 0.000 2.624 129 T HA -0.260 4.090 4.350 0.001 0.000 0.268 129 T C 1.704 176.505 174.700 0.168 0.000 1.041 129 T CA 2.920 65.127 62.100 0.178 0.000 1.159 129 T CB -0.946 67.977 68.868 0.091 0.000 0.863 129 T HN 0.079 nan 8.240 nan 0.000 0.434 130 T N 2.066 116.645 114.554 0.042 0.000 2.720 130 T HA -0.049 4.301 4.350 0.001 0.000 0.268 130 T C 1.881 176.663 174.700 0.137 0.000 1.037 130 T CA 0.784 62.883 62.100 -0.003 0.000 1.144 130 T CB -0.409 68.415 68.868 -0.074 0.000 0.864 130 T HN 0.051 nan 8.240 nan 0.000 0.444 131 L N 1.254 122.533 121.223 0.093 0.000 2.042 131 L HA 0.009 4.349 4.340 0.001 0.000 0.210 131 L C 2.823 179.795 176.870 0.170 0.000 1.076 131 L CA 1.593 56.501 54.840 0.112 0.000 0.749 131 L CB -1.527 40.560 42.059 0.046 0.000 0.893 131 L HN 0.242 nan 8.230 nan 0.000 0.432 132 A N -1.593 121.322 122.820 0.158 0.000 1.933 132 A HA -0.236 4.085 4.320 0.001 0.000 0.218 132 A C 2.215 179.896 177.584 0.163 0.000 1.175 132 A CA 1.496 53.605 52.037 0.120 0.000 0.628 132 A CB -0.829 18.237 19.000 0.109 0.000 0.814 132 A HN 0.554 nan 8.150 nan 0.000 0.444 133 H N -1.715 117.418 119.070 0.104 0.000 2.421 133 H HA -0.109 4.448 4.556 0.001 0.000 0.298 133 H C 1.330 176.806 175.328 0.247 0.000 1.087 133 H CA 1.448 57.574 56.048 0.130 0.000 1.330 133 H CB -0.062 29.697 29.762 -0.006 0.000 1.388 133 H HN 0.597 nan 8.280 nan 0.000 0.526 134 H N -0.240 119.051 119.070 0.367 0.000 2.556 134 H HA 0.020 4.577 4.556 0.001 0.000 0.268 134 H C 1.336 176.745 175.328 0.134 0.000 0.996 134 H CA 0.751 56.998 56.048 0.331 0.000 1.157 134 H CB 0.267 30.177 29.762 0.246 0.000 1.355 134 H HN 0.593 nan 8.280 nan 0.000 0.597 135 G N 1.228 110.085 108.800 0.094 0.000 2.160 135 G HA2 -0.299 3.661 3.960 0.001 0.000 0.251 135 G HA3 -0.299 3.661 3.960 0.001 0.000 0.251 135 G C 0.356 174.997 174.900 -0.431 0.000 1.008 135 G CA 0.271 45.150 45.100 -0.368 0.000 0.724 135 G HN 0.258 nan 8.290 nan 0.000 0.514 136 M N 0.141 119.674 119.600 -0.112 0.000 2.242 136 M HA 0.371 4.852 4.480 0.001 0.000 0.344 136 M C 0.814 177.044 176.300 -0.117 0.000 1.140 136 M CA -0.298 54.955 55.300 -0.078 0.000 1.160 136 M CB 1.299 33.930 32.600 0.052 0.000 1.491 136 M HN -0.090 nan 8.290 nan 0.000 0.459 137 V N 4.598 124.446 119.914 -0.111 0.000 2.455 137 V HA 0.199 4.319 4.120 0.001 0.000 0.273 137 V C 0.154 176.177 176.094 -0.119 0.000 1.045 137 V CA -0.111 62.120 62.300 -0.116 0.000 0.976 137 V CB 0.359 32.125 31.823 -0.095 0.000 0.993 137 V HN 0.607 nan 8.190 nan 0.000 0.475 138 I N 5.456 125.910 120.570 -0.193 0.000 2.331 138 I HA 0.310 4.481 4.170 0.001 0.000 0.292 138 I C -0.302 175.647 176.117 -0.280 0.000 0.998 138 I CA -0.333 60.776 61.300 -0.318 0.000 1.267 138 I CB 1.663 39.287 38.000 -0.627 0.000 1.386 138 I HN 0.286 nan 8.210 nan 0.000 0.476 139 V N 8.779 128.598 119.914 -0.159 0.000 2.293 139 V HA 0.330 4.450 4.120 0.001 0.000 0.275 139 V C -2.009 174.161 176.094 0.126 0.000 1.021 139 V CA -1.464 60.823 62.300 -0.022 0.000 0.815 139 V CB 0.864 32.666 31.823 -0.035 0.000 1.025 139 V HN 0.588 nan 8.190 nan 0.000 0.448 140 P HA 0.414 nan 4.420 nan 0.000 0.278 140 P C 0.754 178.259 177.300 0.342 0.000 1.266 140 P CA -0.482 62.837 63.100 0.365 0.000 0.807 140 P CB 1.641 33.572 31.700 0.385 0.000 1.094 141 I N -4.123 116.611 120.570 0.273 0.000 3.941 141 I HA 0.302 4.472 4.170 0.001 0.000 0.321 141 I C 1.144 177.272 176.117 0.017 0.000 1.284 141 I CA 0.204 61.636 61.300 0.220 0.000 1.226 141 I CB -0.644 37.511 38.000 0.259 0.000 1.045 141 I HN 0.504 nan 8.210 nan 0.000 0.420 142 G N 2.250 111.023 108.800 -0.044 0.000 2.582 142 G HA2 -0.358 3.603 3.960 0.001 0.000 0.288 142 G HA3 -0.358 3.603 3.960 0.001 0.000 0.288 142 G C -0.190 174.488 174.900 -0.370 0.000 1.247 142 G CA 0.817 45.847 45.100 -0.118 0.000 0.972 142 G HN 0.470 nan 8.290 nan 0.000 0.557 143 Y N 1.614 121.832 120.300 -0.137 0.000 2.751 143 Y HA 0.552 5.101 4.550 -0.000 0.000 0.289 143 Y C 2.130 177.941 175.900 -0.148 0.000 1.110 143 Y CA 0.738 58.706 58.100 -0.220 0.000 1.251 143 Y CB 0.192 38.522 38.460 -0.216 0.000 1.178 143 Y HN 0.743 nan 8.280 nan 0.000 0.540 144 A N 0.498 123.211 122.820 -0.179 0.000 1.929 144 A HA 0.188 4.509 4.320 0.001 0.000 0.216 144 A C 1.630 178.956 177.584 -0.430 0.000 1.176 144 A CA 0.794 52.654 52.037 -0.295 0.000 0.628 144 A CB -0.571 18.157 19.000 -0.453 0.000 0.816 144 A HN 0.305 nan 8.150 nan 0.000 0.444 145 A N 0.506 122.959 122.820 -0.611 0.000 2.444 145 A HA 0.349 4.669 4.320 0.001 0.000 0.287 145 A C 0.936 178.427 177.584 -0.155 0.000 1.195 145 A CA -0.341 51.433 52.037 -0.439 0.000 0.858 145 A CB 0.075 18.840 19.000 -0.392 0.000 1.117 145 A HN 0.441 nan 8.150 nan 0.000 0.521 146 Q N 1.950 121.739 119.800 -0.018 0.000 2.291 146 Q HA -0.155 4.185 4.340 0.001 0.000 0.205 146 Q C 1.016 177.132 176.000 0.194 0.000 0.970 146 Q CA 1.396 57.327 55.803 0.212 0.000 0.876 146 Q CB -0.038 28.789 28.738 0.148 0.000 0.935 146 Q HN 0.928 nan 8.270 nan 0.000 0.455 147 E N 0.609 120.836 120.200 0.045 0.000 2.209 147 E HA -0.156 4.195 4.350 0.001 0.000 0.196 147 E C 1.622 178.214 176.600 -0.014 0.000 0.993 147 E CA 0.450 56.864 56.400 0.022 0.000 0.819 147 E CB -0.152 29.542 29.700 -0.010 0.000 0.745 147 E HN 0.102 nan 8.360 nan 0.000 0.477 148 L N -0.554 120.600 121.223 -0.115 0.000 2.187 148 L HA -0.129 4.212 4.340 0.001 0.000 0.213 148 L C 1.444 178.164 176.870 -0.251 0.000 1.100 148 L CA 1.508 56.203 54.840 -0.242 0.000 0.765 148 L CB -0.655 41.141 42.059 -0.439 0.000 0.904 148 L HN 0.194 nan 8.230 nan 0.000 0.437 149 F N -1.145 118.850 119.950 0.075 0.000 2.748 149 F HA -0.004 4.522 4.527 -0.001 0.000 0.299 149 F C 0.964 176.777 175.800 0.022 0.000 1.154 149 F CA -0.166 57.863 58.000 0.048 0.000 1.446 149 F CB -0.254 38.757 39.000 0.018 0.000 1.112 149 F HN 0.003 nan 8.300 nan 0.000 0.584 150 D N 0.861 121.343 120.400 0.136 0.000 2.393 150 D HA 0.126 4.767 4.640 0.001 0.000 0.232 150 D C 0.589 176.921 176.300 0.052 0.000 1.192 150 D CA -0.040 54.013 54.000 0.087 0.000 0.882 150 D CB 1.049 41.886 40.800 0.062 0.000 1.038 150 D HN 0.065 nan 8.370 nan 0.000 0.499 151 V N 1.909 121.855 119.914 0.053 0.000 3.249 151 V HA 0.162 4.283 4.120 0.001 0.000 0.338 151 V C 1.356 177.466 176.094 0.026 0.000 1.363 151 V CA 0.434 62.755 62.300 0.035 0.000 1.205 151 V CB -0.387 31.459 31.823 0.038 0.000 1.164 151 V HN 0.450 nan 8.190 nan 0.000 0.458 152 S N 0.233 115.948 115.700 0.026 0.000 2.503 152 S HA 0.148 4.619 4.470 0.001 0.000 0.217 152 S C 0.741 175.350 174.600 0.015 0.000 0.999 152 S CA 0.297 58.509 58.200 0.019 0.000 0.914 152 S CB -0.197 63.014 63.200 0.019 0.000 0.782 152 S HN 0.921 nan 8.310 nan 0.000 0.520 153 Q N 0.050 119.858 119.800 0.015 0.000 2.416 153 Q HA 0.657 4.998 4.340 0.001 0.000 0.281 153 Q C -1.416 174.590 176.000 0.009 0.000 1.067 153 Q CA -1.148 54.662 55.803 0.011 0.000 0.809 153 Q CB 1.839 30.584 28.738 0.010 0.000 1.418 153 Q HN -0.019 nan 8.270 nan 0.000 0.411 154 V N 2.384 122.303 119.914 0.007 0.000 2.540 154 V HA 0.172 4.293 4.120 0.001 0.000 0.297 154 V C 0.163 176.260 176.094 0.005 0.000 1.024 154 V CA 0.483 62.786 62.300 0.006 0.000 1.105 154 V CB 0.034 31.860 31.823 0.004 0.000 0.938 154 V HN 0.681 nan 8.190 nan 0.000 0.482 155 R N 3.209 123.711 120.500 0.003 0.000 2.515 155 R HA 0.448 4.789 4.340 0.001 0.000 0.278 155 R C 0.042 176.339 176.300 -0.004 0.000 1.107 155 R CA -0.119 55.981 56.100 0.000 0.000 0.945 155 R CB 2.027 32.325 30.300 -0.002 0.000 1.219 155 R HN 0.821 nan 8.270 nan 0.000 0.434 156 G N 0.524 109.324 108.800 0.000 0.000 2.611 156 G HA2 0.498 4.458 3.960 0.001 0.000 0.273 156 G HA3 0.498 4.458 3.960 0.001 0.000 0.273 156 G C -0.060 174.830 174.900 -0.016 0.000 1.305 156 G CA 0.184 45.285 45.100 0.001 0.000 1.010 156 G HN 0.918 nan 8.290 nan 0.000 0.509 157 G N -1.907 106.883 108.800 -0.016 0.000 3.067 157 G HA2 0.482 4.443 3.960 0.001 0.000 0.686 157 G HA3 0.482 4.443 3.960 0.001 0.000 0.686 157 G C -0.286 174.546 174.900 -0.115 0.000 1.119 157 G CA 0.332 45.402 45.100 -0.049 0.000 0.790 157 G HN 2.024 nan 8.290 nan 0.000 0.605 158 T N -0.065 114.392 114.554 -0.161 0.000 2.864 158 T HA 0.840 5.191 4.350 0.001 0.000 0.299 158 T C -1.843 172.569 174.700 -0.481 0.000 1.166 158 T CA -0.829 61.082 62.100 -0.315 0.000 1.007 158 T CB 2.964 71.711 68.868 -0.202 0.000 1.219 158 T HN 0.418 nan 8.240 nan 0.000 0.506 159 P HA -0.041 nan 4.420 nan 0.000 0.231 159 P C 0.473 177.583 177.300 -0.317 0.000 1.158 159 P CA 0.835 63.500 63.100 -0.725 0.000 0.763 159 P CB -0.267 30.943 31.700 -0.816 0.000 0.805 160 Y N 0.097 120.416 120.300 0.033 0.000 2.490 160 Y HA 0.434 4.985 4.550 0.002 0.000 0.285 160 Y C 1.727 177.783 175.900 0.261 0.000 1.117 160 Y CA 0.355 58.568 58.100 0.188 0.000 1.262 160 Y CB -0.376 37.984 38.460 -0.166 0.000 1.043 160 Y HN -0.008 nan 8.280 nan 0.000 0.553 161 G N -0.975 107.963 108.800 0.229 0.000 2.340 161 G HA2 0.467 4.428 3.960 0.001 0.000 0.300 161 G HA3 0.467 4.428 3.960 0.001 0.000 0.300 161 G C -1.479 173.517 174.900 0.160 0.000 1.488 161 G CA -0.734 44.516 45.100 0.250 0.000 0.878 161 G HN 0.261 nan 8.290 nan 0.000 0.618 162 A N -0.038 122.895 122.820 0.188 0.000 2.445 162 A HA 0.810 5.130 4.320 0.001 0.000 0.242 162 A C 0.954 178.640 177.584 0.170 0.000 1.075 162 A CA 1.105 53.221 52.037 0.132 0.000 0.777 162 A CB 0.304 19.358 19.000 0.090 0.000 1.013 162 A HN 2.325 nan 8.150 nan 0.000 0.493 163 T N -1.267 113.349 114.554 0.104 0.000 2.883 163 T HA 0.724 5.075 4.350 0.001 0.000 0.296 163 T C -0.417 174.330 174.700 0.078 0.000 1.117 163 T CA -0.197 61.967 62.100 0.106 0.000 1.006 163 T CB 1.817 70.723 68.868 0.063 0.000 1.191 163 T HN 0.982 nan 8.240 nan 0.000 0.508 164 T N 0.694 115.295 114.554 0.078 0.000 2.907 164 T HA 0.678 5.029 4.350 0.001 0.000 0.292 164 T C -1.162 173.552 174.700 0.023 0.000 1.043 164 T CA -0.832 61.303 62.100 0.057 0.000 1.003 164 T CB 0.850 69.772 68.868 0.090 0.000 1.084 164 T HN 0.648 nan 8.240 nan 0.000 0.483 165 I N 3.822 124.397 120.570 0.008 0.000 2.330 165 I HA 0.428 4.598 4.170 0.001 0.000 0.289 165 I C 1.100 177.187 176.117 -0.050 0.000 1.001 165 I CA -0.603 60.683 61.300 -0.023 0.000 1.193 165 I CB 1.611 39.604 38.000 -0.012 0.000 1.345 165 I HN 0.840 nan 8.210 nan 0.000 0.461 166 A N 5.010 127.741 122.820 -0.149 0.000 2.218 166 A HA 0.510 4.830 4.320 0.001 0.000 0.209 166 A C 1.131 178.619 177.584 -0.159 0.000 1.168 166 A CA 0.420 52.271 52.037 -0.310 0.000 0.804 166 A CB -0.490 18.044 19.000 -0.776 0.000 0.834 166 A HN 0.997 nan 8.150 nan 0.000 0.482 167 G N -2.169 106.576 108.800 -0.091 0.000 2.731 167 G HA2 0.134 4.094 3.960 0.001 0.000 0.686 167 G HA3 0.134 4.094 3.960 0.001 0.000 0.686 167 G C 0.929 175.784 174.900 -0.075 0.000 1.395 167 G CA -0.310 44.754 45.100 -0.059 0.000 0.870 167 G HN 1.159 nan 8.290 nan 0.000 0.591 168 G N 0.225 108.994 108.800 -0.051 0.000 2.442 168 G HA2 -0.080 3.881 3.960 0.001 0.000 0.219 168 G HA3 -0.080 3.881 3.960 0.001 0.000 0.219 168 G C 1.295 176.156 174.900 -0.064 0.000 1.141 168 G CA 1.899 46.970 45.100 -0.049 0.000 0.763 168 G HN 1.380 nan 8.290 nan 0.000 0.554 169 D N -1.106 119.255 120.400 -0.067 0.000 2.349 169 D HA 0.224 4.864 4.640 0.001 0.000 0.214 169 D C 1.648 177.878 176.300 -0.117 0.000 1.063 169 D CA 0.599 54.548 54.000 -0.085 0.000 0.847 169 D CB -0.431 40.331 40.800 -0.063 0.000 0.933 169 D HN 0.520 nan 8.370 nan 0.000 0.513 170 G N 0.612 109.347 108.800 -0.108 0.000 2.159 170 G HA2 -0.365 3.596 3.960 0.001 0.000 0.256 170 G HA3 -0.365 3.596 3.960 0.001 0.000 0.256 170 G C 1.143 176.097 174.900 0.090 0.000 0.977 170 G CA 0.850 45.905 45.100 -0.075 0.000 0.652 170 G HN 0.640 nan 8.290 nan 0.000 0.531 171 S N -0.578 115.139 115.700 0.028 0.000 2.461 171 S HA 0.228 4.698 4.470 0.001 0.000 0.228 171 S C 1.242 175.885 174.600 0.072 0.000 1.005 171 S CA 0.411 58.633 58.200 0.036 0.000 0.942 171 S CB 0.172 63.370 63.200 -0.004 0.000 0.776 171 S HN 0.625 nan 8.310 nan 0.000 0.514 172 R N 1.476 122.032 120.500 0.093 0.000 2.641 172 R HA 0.327 4.668 4.340 0.001 0.000 0.269 172 R C -0.111 176.288 176.300 0.164 0.000 1.074 172 R CA -0.008 56.146 56.100 0.090 0.000 1.133 172 R CB 0.263 30.595 30.300 0.054 0.000 1.029 172 R HN 0.388 nan 8.270 nan 0.000 0.488 173 Q N 1.634 121.490 119.800 0.093 0.000 2.301 173 Q HA 0.365 4.706 4.340 0.001 0.000 0.267 173 Q C -2.283 173.763 176.000 0.077 0.000 1.035 173 Q CA -2.283 53.566 55.803 0.075 0.000 0.856 173 Q CB 1.567 30.309 28.738 0.006 0.000 1.337 173 Q HN 0.329 nan 8.270 nan 0.000 0.450 174 P HA -0.067 nan 4.420 nan 0.000 0.260 174 P C -0.320 176.994 177.300 0.024 0.000 1.172 174 P CA 0.460 63.591 63.100 0.052 0.000 0.760 174 P CB 0.377 32.099 31.700 0.036 0.000 0.773 175 S N 2.854 118.567 115.700 0.022 0.000 2.614 175 S HA 0.099 4.570 4.470 0.001 0.000 0.265 175 S C 1.245 175.848 174.600 0.005 0.000 1.303 175 S CA -0.488 57.719 58.200 0.012 0.000 1.000 175 S CB 0.767 63.975 63.200 0.013 0.000 0.935 175 S HN 0.307 nan 8.310 nan 0.000 0.551 176 Q N 1.179 120.981 119.800 0.003 0.000 2.096 176 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 176 Q C 2.034 178.035 176.000 0.002 0.000 0.982 176 Q CA 2.000 57.803 55.803 0.000 0.000 0.850 176 Q CB -0.704 28.035 28.738 0.001 0.000 0.901 176 Q HN 0.883 nan 8.270 nan 0.000 0.422 177 E N 0.605 120.807 120.200 0.004 0.000 2.058 177 E HA -0.199 4.152 4.350 0.001 0.000 0.194 177 E C 2.005 178.605 176.600 -0.001 0.000 0.997 177 E CA 1.020 57.422 56.400 0.002 0.000 0.801 177 E CB -0.018 29.684 29.700 0.003 0.000 0.746 177 E HN 0.481 nan 8.360 nan 0.000 0.450 178 E N 0.601 120.802 120.200 0.002 0.000 2.058 178 E HA -0.194 4.157 4.350 0.001 0.000 0.194 178 E C 2.238 178.837 176.600 -0.002 0.000 0.997 178 E CA 0.955 57.358 56.400 0.004 0.000 0.801 178 E CB -0.120 29.589 29.700 0.015 0.000 0.746 178 E HN 0.218 nan 8.360 nan 0.000 0.450 179 L N 0.641 121.859 121.223 -0.008 0.000 2.141 179 L HA -0.154 4.187 4.340 0.001 0.000 0.209 179 L C 2.530 179.390 176.870 -0.017 0.000 1.094 179 L CA 0.622 55.447 54.840 -0.025 0.000 0.763 179 L CB -0.241 41.801 42.059 -0.027 0.000 0.908 179 L HN 0.038 nan 8.230 nan 0.000 0.437 180 S N 0.191 115.892 115.700 0.001 0.000 2.356 180 S HA -0.129 4.341 4.470 0.001 0.000 0.223 180 S C 1.970 176.599 174.600 0.048 0.000 1.032 180 S CA 1.327 59.539 58.200 0.021 0.000 1.005 180 S CB -0.244 62.966 63.200 0.017 0.000 0.867 180 S HN 0.294 nan 8.310 nan 0.000 0.449 181 I N 1.627 122.215 120.570 0.030 0.000 2.226 181 I HA -0.199 3.972 4.170 0.001 0.000 0.245 181 I C 2.676 178.841 176.117 0.081 0.000 1.100 181 I CA 1.047 62.381 61.300 0.056 0.000 1.374 181 I CB -0.517 37.485 38.000 0.003 0.000 1.057 181 I HN 0.250 nan 8.210 nan 0.000 0.413 182 A N 0.905 123.726 122.820 0.001 0.000 1.883 182 A HA -0.231 4.090 4.320 0.001 0.000 0.217 182 A C 2.432 179.962 177.584 -0.089 0.000 1.186 182 A CA 1.654 53.638 52.037 -0.087 0.000 0.624 182 A CB -0.624 18.267 19.000 -0.182 0.000 0.822 182 A HN 0.301 nan 8.150 nan 0.000 0.444 183 R N -2.250 118.223 120.500 -0.045 0.000 2.073 183 R HA -0.175 4.165 4.340 0.001 0.000 0.234 183 R C 2.176 178.477 176.300 0.001 0.000 1.134 183 R CA 1.774 57.854 56.100 -0.033 0.000 0.952 183 R CB -0.591 29.704 30.300 -0.007 0.000 0.850 183 R HN 0.713 nan 8.270 nan 0.000 0.433 184 Y N 1.774 122.063 120.300 -0.019 0.000 2.114 184 Y HA -0.362 4.189 4.550 0.002 0.000 0.282 184 Y C 2.577 178.513 175.900 0.060 0.000 1.165 184 Y CA 2.203 60.310 58.100 0.012 0.000 1.148 184 Y CB -0.401 38.054 38.460 -0.008 0.000 0.972 184 Y HN 0.105 nan 8.280 nan 0.000 0.504 185 Q N -0.329 119.466 119.800 -0.009 0.000 2.061 185 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 185 Q C 2.475 178.422 176.000 -0.088 0.000 0.984 185 Q CA 1.997 57.797 55.803 -0.005 0.000 0.846 185 Q CB -0.765 28.031 28.738 0.096 0.000 0.902 185 Q HN 0.630 nan 8.270 nan 0.000 0.421 186 G N 0.463 109.196 108.800 -0.112 0.000 2.440 186 G HA2 -0.342 3.619 3.960 0.001 0.000 0.218 186 G HA3 -0.342 3.619 3.960 0.001 0.000 0.218 186 G C 1.222 176.051 174.900 -0.118 0.000 1.154 186 G CA 0.997 46.029 45.100 -0.113 0.000 0.767 186 G HN 0.571 nan 8.290 nan 0.000 0.552 187 E N -0.932 119.183 120.200 -0.142 0.000 2.072 187 E HA -0.160 4.190 4.350 0.001 0.000 0.190 187 E C 2.111 178.631 176.600 -0.133 0.000 0.982 187 E CA 0.637 56.963 56.400 -0.123 0.000 0.803 187 E CB -0.316 29.317 29.700 -0.110 0.000 0.755 187 E HN 0.440 nan 8.360 nan 0.000 0.453 188 Y N 0.965 121.010 120.300 -0.425 0.000 2.128 188 Y HA -0.223 4.328 4.550 0.002 0.000 0.284 188 Y C 1.991 177.785 175.900 -0.177 0.000 1.154 188 Y CA 1.549 59.423 58.100 -0.377 0.000 1.149 188 Y CB -0.570 37.490 38.460 -0.666 0.000 0.976 188 Y HN -0.073 nan 8.280 nan 0.000 0.505 189 V N 0.497 120.214 119.914 -0.330 0.000 2.307 189 V HA -0.262 3.859 4.120 0.001 0.000 0.245 189 V C 2.752 178.722 176.094 -0.207 0.000 1.045 189 V CA 1.747 63.853 62.300 -0.323 0.000 1.024 189 V CB -1.649 30.083 31.823 -0.152 0.000 0.651 189 V HN 0.537 nan 8.190 nan 0.000 0.449 190 A N 0.639 123.377 122.820 -0.135 0.000 1.940 190 A HA -0.152 4.169 4.320 0.001 0.000 0.219 190 A C 2.406 179.939 177.584 -0.085 0.000 1.176 190 A CA 2.114 54.099 52.037 -0.087 0.000 0.631 190 A CB -1.265 17.698 19.000 -0.062 0.000 0.814 190 A HN 0.539 nan 8.150 nan 0.000 0.446 191 G N -0.162 108.579 108.800 -0.098 0.000 2.459 191 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 191 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 191 G C 1.559 176.409 174.900 -0.083 0.000 1.183 191 G CA 1.087 46.147 45.100 -0.066 0.000 0.776 191 G HN 0.443 nan 8.290 nan 0.000 0.552 192 L N 0.791 121.913 121.223 -0.167 0.000 2.042 192 L HA -0.085 4.256 4.340 0.001 0.000 0.210 192 L C 3.435 180.243 176.870 -0.103 0.000 1.076 192 L CA 1.050 55.794 54.840 -0.160 0.000 0.749 192 L CB -0.405 41.483 42.059 -0.286 0.000 0.893 192 L HN 0.313 nan 8.230 nan 0.000 0.432 193 A N -0.389 122.371 122.820 -0.099 0.000 1.883 193 A HA -0.176 4.145 4.320 0.001 0.000 0.217 193 A C 2.326 179.889 177.584 -0.035 0.000 1.186 193 A CA 2.093 54.096 52.037 -0.056 0.000 0.624 193 A CB -0.893 18.083 19.000 -0.041 0.000 0.822 193 A HN 0.197 nan 8.150 nan 0.000 0.444 194 V N 0.026 119.919 119.914 -0.034 0.000 2.358 194 V HA -0.245 3.876 4.120 0.001 0.000 0.246 194 V C 2.401 178.484 176.094 -0.017 0.000 1.047 194 V CA 2.213 64.500 62.300 -0.021 0.000 1.035 194 V CB -0.699 31.114 31.823 -0.017 0.000 0.658 194 V HN 0.539 nan 8.190 nan 0.000 0.452 195 K N -0.134 120.254 120.400 -0.021 0.000 2.089 195 K HA -0.198 4.122 4.320 0.001 0.000 0.210 195 K C 2.000 178.593 176.600 -0.012 0.000 1.048 195 K CA 1.612 57.892 56.287 -0.013 0.000 0.926 195 K CB -0.281 32.212 32.500 -0.013 0.000 0.714 195 K HN 0.378 nan 8.250 nan 0.000 0.448 196 L N 0.211 121.423 121.223 -0.018 0.000 2.249 196 L HA -0.039 4.302 4.340 0.001 0.000 0.207 196 L C 1.464 178.329 176.870 -0.007 0.000 1.090 196 L CA 0.672 55.505 54.840 -0.013 0.000 0.802 196 L CB -0.004 42.044 42.059 -0.018 0.000 0.947 196 L HN 0.193 nan 8.230 nan 0.000 0.453 197 N N -0.505 118.189 118.700 -0.009 0.000 2.171 197 N HA 0.170 4.911 4.740 0.001 0.000 0.212 197 N C 0.729 176.234 175.510 -0.008 0.000 1.184 197 N CA 0.804 53.850 53.050 -0.007 0.000 0.888 197 N CB 1.505 39.988 38.487 -0.006 0.000 1.038 197 N HN 0.271 nan 8.380 nan 0.000 0.517 198 G N 0.000 108.795 108.800 -0.008 0.000 5.446 198 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 198 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925