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 3mka_1_1 DATA FIRST_RESID 5 DATA SEQUENCE YFISPEQAMR ERSELARKGI ARAKSVVALA YAGGVLFVAE NPSRSLQKIS DATA SEQUENCE ELYDRVGFAA AGKFNEFDNL RRGGIQFADT RGYAYDRRDV TGRQLANVYA DATA SEQUENCE QTLGTIFTEQ AKPYEVELCV AEVAHYGETK RPELYRITYD GSIADEPHFV DATA SEQUENCE VMGGTTEPIA NALKESYAEN ASLTDALRIA VAALRAXXXX XXXXXXXXLG DATA SEQUENCE VASLEVAVLD ANRPRRAFRR ITGSALQALL V 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.607 175.900 -0.488 0.000 1.272 5 Y CA 0.000 57.920 58.100 -0.300 0.000 1.940 5 Y CB 0.000 38.330 38.460 -0.216 0.000 1.050 6 F N 4.248 124.232 119.950 0.057 0.000 2.565 6 F HA 0.868 5.395 4.527 0.000 0.000 0.313 6 F C 0.074 175.900 175.800 0.043 0.000 1.091 6 F CA -1.187 56.838 58.000 0.042 0.000 0.915 6 F CB 1.797 40.801 39.000 0.007 0.000 1.208 6 F HN 0.276 nan 8.300 nan 0.000 0.453 7 I N -1.678 119.039 120.570 0.245 0.000 3.511 7 I HA 0.639 4.809 4.170 0.000 0.000 0.314 7 I C -0.714 175.470 176.117 0.111 0.000 1.231 7 I CA -1.332 60.055 61.300 0.145 0.000 0.989 7 I CB 1.583 39.647 38.000 0.107 0.000 1.331 7 I HN 0.417 nan 8.210 nan 0.000 0.465 8 S N 0.445 116.192 115.700 0.079 0.000 2.654 8 S HA 0.528 4.998 4.470 0.000 0.000 0.283 8 S C -2.026 172.611 174.600 0.061 0.000 1.180 8 S CA -1.203 57.034 58.200 0.062 0.000 1.021 8 S CB 1.435 64.665 63.200 0.049 0.000 1.018 8 S HN 0.543 nan 8.310 nan 0.000 0.532 9 P HA -0.118 nan 4.420 nan 0.000 0.216 9 P C 1.057 178.392 177.300 0.058 0.000 1.150 9 P CA 1.258 64.392 63.100 0.056 0.000 0.837 9 P CB 0.009 31.739 31.700 0.051 0.000 0.786 10 E N 0.814 121.047 120.200 0.054 0.000 2.051 10 E HA -0.198 4.152 4.350 0.000 0.000 0.192 10 E C 2.212 178.846 176.600 0.057 0.000 0.991 10 E CA 1.219 57.653 56.400 0.056 0.000 0.799 10 E CB -1.018 28.710 29.700 0.047 0.000 0.748 10 E HN 0.560 nan 8.360 nan 0.000 0.449 11 Q N 0.722 120.553 119.800 0.053 0.000 2.079 11 Q HA 0.005 4.345 4.340 0.000 0.000 0.200 11 Q C 2.207 178.236 176.000 0.048 0.000 0.974 11 Q CA 1.553 57.386 55.803 0.050 0.000 0.840 11 Q CB -0.428 28.341 28.738 0.052 0.000 0.898 11 Q HN 0.183 nan 8.270 nan 0.000 0.430 12 A N 1.483 124.333 122.820 0.050 0.000 1.858 12 A HA -0.184 4.136 4.320 0.000 0.000 0.216 12 A C 2.216 179.818 177.584 0.030 0.000 1.190 12 A CA 1.718 53.776 52.037 0.035 0.000 0.617 12 A CB -0.631 18.394 19.000 0.041 0.000 0.827 12 A HN 0.373 nan 8.150 nan 0.000 0.443 13 M N -0.592 119.043 119.600 0.058 0.000 2.073 13 M HA -0.192 4.288 4.480 0.000 0.000 0.258 13 M C 2.188 178.560 176.300 0.120 0.000 1.070 13 M CA 2.186 57.547 55.300 0.103 0.000 1.103 13 M CB -0.342 32.345 32.600 0.144 0.000 1.321 13 M HN 0.444 nan 8.290 nan 0.000 0.405 14 R N -0.233 120.326 120.500 0.098 0.000 2.096 14 R HA -0.202 4.138 4.340 0.000 0.000 0.240 14 R C 2.074 178.411 176.300 0.063 0.000 1.139 14 R CA 2.205 58.358 56.100 0.089 0.000 0.952 14 R CB -0.321 30.018 30.300 0.065 0.000 0.854 14 R HN 0.546 nan 8.270 nan 0.000 0.436 15 E N -0.360 119.859 120.200 0.032 0.000 2.077 15 E HA -0.208 4.142 4.350 0.000 0.000 0.193 15 E C 2.190 178.777 176.600 -0.021 0.000 0.989 15 E CA 1.105 57.505 56.400 -0.000 0.000 0.800 15 E CB -0.027 29.663 29.700 -0.017 0.000 0.746 15 E HN 0.368 nan 8.360 nan 0.000 0.452 16 R N 0.441 120.920 120.500 -0.035 0.000 2.081 16 R HA -0.101 4.239 4.340 0.000 0.000 0.235 16 R C 2.650 178.934 176.300 -0.027 0.000 1.131 16 R CA 1.399 57.432 56.100 -0.112 0.000 0.960 16 R CB -0.384 29.751 30.300 -0.276 0.000 0.856 16 R HN 0.019 nan 8.270 nan 0.000 0.436 17 S N 0.535 116.335 115.700 0.167 0.000 2.368 17 S HA -0.148 4.322 4.470 0.000 0.000 0.225 17 S C 1.898 176.516 174.600 0.030 0.000 1.030 17 S CA 1.086 59.464 58.200 0.297 0.000 0.999 17 S CB -0.051 63.390 63.200 0.400 0.000 0.844 17 S HN 0.205 nan 8.310 nan 0.000 0.459 18 E N 1.109 121.326 120.200 0.029 0.000 2.077 18 E HA -0.095 4.255 4.350 0.000 0.000 0.193 18 E C 2.090 178.650 176.600 -0.067 0.000 0.989 18 E CA 0.907 57.300 56.400 -0.012 0.000 0.800 18 E CB -0.589 29.112 29.700 0.002 0.000 0.746 18 E HN 0.560 nan 8.360 nan 0.000 0.452 19 L N 0.223 121.398 121.223 -0.080 0.000 2.017 19 L HA -0.202 4.138 4.340 0.000 0.000 0.208 19 L C 2.302 179.087 176.870 -0.141 0.000 1.073 19 L CA 1.630 56.411 54.840 -0.097 0.000 0.745 19 L CB -0.319 41.682 42.059 -0.096 0.000 0.894 19 L HN 0.069 nan 8.230 nan 0.000 0.432 20 A N -0.057 122.623 122.820 -0.234 0.000 1.902 20 A HA -0.270 4.050 4.320 0.000 0.000 0.217 20 A C 2.418 179.772 177.584 -0.383 0.000 1.181 20 A CA 1.774 53.584 52.037 -0.378 0.000 0.623 20 A CB -0.668 17.890 19.000 -0.737 0.000 0.818 20 A HN 0.514 nan 8.150 nan 0.000 0.443 21 R N -0.044 120.233 120.500 -0.372 0.000 2.081 21 R HA -0.146 4.194 4.340 0.000 0.000 0.235 21 R C 2.029 178.294 176.300 -0.059 0.000 1.131 21 R CA 1.841 57.857 56.100 -0.139 0.000 0.960 21 R CB -0.253 30.035 30.300 -0.018 0.000 0.856 21 R HN 0.524 nan 8.270 nan 0.000 0.436 22 K N -0.668 119.693 120.400 -0.065 0.000 2.057 22 K HA -0.080 4.240 4.320 0.000 0.000 0.207 22 K C 2.053 178.635 176.600 -0.030 0.000 1.049 22 K CA 1.405 57.671 56.287 -0.036 0.000 0.931 22 K CB -0.306 32.171 32.500 -0.039 0.000 0.714 22 K HN 0.371 nan 8.250 nan 0.000 0.440 23 G N 1.381 110.153 108.800 -0.046 0.000 2.418 23 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 23 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 23 G C 1.501 176.405 174.900 0.005 0.000 1.158 23 G CA 0.787 45.873 45.100 -0.024 0.000 0.771 23 G HN 0.146 nan 8.290 nan 0.000 0.545 24 I N 1.464 122.039 120.570 0.008 0.000 2.252 24 I HA -0.132 4.038 4.170 0.000 0.000 0.245 24 I C 3.303 179.442 176.117 0.037 0.000 1.102 24 I CA 0.904 62.230 61.300 0.044 0.000 1.385 24 I CB -0.324 37.721 38.000 0.075 0.000 1.064 24 I HN 0.219 nan 8.210 nan 0.000 0.414 25 A N 1.035 123.871 122.820 0.026 0.000 1.917 25 A HA -0.272 4.048 4.320 0.000 0.000 0.219 25 A C 2.395 179.990 177.584 0.019 0.000 1.182 25 A CA 2.053 54.103 52.037 0.023 0.000 0.633 25 A CB -0.728 18.282 19.000 0.016 0.000 0.819 25 A HN 0.460 nan 8.150 nan 0.000 0.448 26 R N -0.631 119.879 120.500 0.016 0.000 2.319 26 R HA 0.345 4.685 4.340 0.000 0.000 0.204 26 R C 0.439 176.754 176.300 0.025 0.000 0.954 26 R CA 0.581 56.690 56.100 0.015 0.000 1.066 26 R CB -0.277 30.026 30.300 0.007 0.000 0.991 26 R HN 0.472 nan 8.270 nan 0.000 0.486 27 A N 0.897 123.739 122.820 0.037 0.000 2.299 27 A HA 0.462 4.782 4.320 0.000 0.000 0.332 27 A C -0.747 176.865 177.584 0.046 0.000 1.131 27 A CA -0.917 51.152 52.037 0.053 0.000 0.844 27 A CB 0.787 19.836 19.000 0.081 0.000 1.251 27 A HN 0.303 nan 8.150 nan 0.000 0.486 28 K N 0.467 120.900 120.400 0.055 0.000 2.402 28 K HA 0.336 4.656 4.320 0.000 0.000 0.265 28 K C -0.001 176.617 176.600 0.030 0.000 0.978 28 K CA 0.385 56.697 56.287 0.042 0.000 0.913 28 K CB 0.098 32.630 32.500 0.054 0.000 0.954 28 K HN 0.428 nan 8.250 nan 0.000 0.511 29 S N -0.127 115.584 115.700 0.020 0.000 2.638 29 S HA 0.668 5.138 4.470 0.000 0.000 0.298 29 S C -0.903 173.701 174.600 0.006 0.000 1.111 29 S CA -0.994 57.212 58.200 0.010 0.000 1.027 29 S CB 1.389 64.595 63.200 0.009 0.000 1.064 29 S HN 0.326 nan 8.310 nan 0.000 0.525 30 V N 1.652 121.566 119.914 0.000 0.000 2.841 30 V HA 0.755 4.875 4.120 0.000 0.000 0.310 30 V C -0.698 175.415 176.094 0.031 0.000 1.090 30 V CA -0.941 61.367 62.300 0.013 0.000 0.930 30 V CB 1.517 33.330 31.823 -0.018 0.000 1.014 30 V HN 0.762 nan 8.190 nan 0.000 0.425 31 V N 0.017 119.962 119.914 0.052 0.000 2.876 31 V HA 1.068 5.188 4.120 0.000 0.000 0.312 31 V C -0.221 175.904 176.094 0.051 0.000 1.085 31 V CA -0.822 61.505 62.300 0.045 0.000 0.945 31 V CB 1.693 33.517 31.823 0.002 0.000 1.017 31 V HN 1.525 nan 8.190 nan 0.000 0.428 32 A N 4.912 127.742 122.820 0.017 0.000 2.381 32 A HA 0.946 5.266 4.320 0.000 0.000 0.299 32 A C -1.171 176.359 177.584 -0.091 0.000 1.049 32 A CA -0.580 51.375 52.037 -0.137 0.000 0.715 32 A CB 1.403 20.327 19.000 -0.126 0.000 1.222 32 A HN 1.879 nan 8.150 nan 0.000 0.428 33 L N -0.059 121.086 121.223 -0.129 0.000 2.409 33 L HA 0.958 5.298 4.340 0.000 0.000 0.262 33 L C 0.109 177.009 176.870 0.051 0.000 0.992 33 L CA -1.325 53.512 54.840 -0.005 0.000 0.817 33 L CB 0.694 42.784 42.059 0.052 0.000 1.350 33 L HN 0.907 nan 8.230 nan 0.000 0.411 34 A N 1.832 124.726 122.820 0.123 0.000 2.425 34 A HA 0.641 4.961 4.320 0.000 0.000 0.249 34 A C -0.656 177.172 177.584 0.406 0.000 1.084 34 A CA 0.319 52.484 52.037 0.213 0.000 0.781 34 A CB -0.158 18.939 19.000 0.162 0.000 1.019 34 A HN 1.284 nan 8.150 nan 0.000 0.490 35 Y N -2.184 118.174 120.300 0.096 0.000 2.725 35 Y HA 0.578 5.128 4.550 0.000 0.000 0.333 35 Y C 0.807 176.729 175.900 0.038 0.000 1.242 35 Y CA -0.464 57.683 58.100 0.079 0.000 1.059 35 Y CB 0.764 39.256 38.460 0.053 0.000 1.306 35 Y HN 0.720 nan 8.280 nan 0.000 0.454 36 A N 1.126 123.784 122.820 -0.270 0.000 1.940 36 A HA -0.003 4.317 4.320 0.000 0.000 0.219 36 A C 1.967 179.147 177.584 -0.673 0.000 1.176 36 A CA 2.129 53.963 52.037 -0.338 0.000 0.631 36 A CB -1.674 17.235 19.000 -0.152 0.000 0.814 36 A HN 1.301 nan 8.150 nan 0.000 0.446 37 G N -1.981 105.903 108.800 -1.526 0.000 2.470 37 G HA2 0.307 4.267 3.960 0.000 0.000 0.220 37 G HA3 0.307 4.267 3.960 0.000 0.000 0.220 37 G C 1.112 175.439 174.900 -0.955 0.000 1.121 37 G CA 1.238 45.549 45.100 -1.316 0.000 0.766 37 G HN 1.632 nan 8.290 nan 0.000 0.553 38 G N -1.647 106.474 108.800 -1.133 0.000 2.145 38 G HA2 -0.007 3.953 3.960 0.000 0.000 0.203 38 G HA3 -0.007 3.953 3.960 0.000 0.000 0.203 38 G C -0.788 174.217 174.900 0.174 0.000 1.096 38 G CA -0.096 44.858 45.100 -0.243 0.000 1.282 38 G HN 0.742 nan 8.290 nan 0.000 0.474 39 V N 1.417 121.498 119.914 0.278 0.000 2.495 39 V HA 0.742 4.862 4.120 0.000 0.000 0.298 39 V C -0.461 175.604 176.094 -0.049 0.000 1.031 39 V CA -0.522 61.844 62.300 0.110 0.000 0.871 39 V CB 1.475 33.231 31.823 -0.113 0.000 0.988 39 V HN 0.930 nan 8.190 nan 0.000 0.432 40 L N 5.029 126.092 121.223 -0.266 0.000 2.317 40 L HA 0.719 5.059 4.340 0.000 0.000 0.281 40 L C -1.304 175.306 176.870 -0.434 0.000 1.024 40 L CA 0.080 54.707 54.840 -0.355 0.000 0.810 40 L CB 1.333 43.132 42.059 -0.434 0.000 1.240 40 L HN 0.451 nan 8.230 nan 0.000 0.427 41 F N 4.747 124.679 119.950 -0.031 0.000 2.449 41 F HA 0.662 5.189 4.527 -0.000 0.000 0.342 41 F C -0.415 175.373 175.800 -0.020 0.000 1.127 41 F CA -0.653 57.347 58.000 -0.000 0.000 0.975 41 F CB 1.989 41.023 39.000 0.056 0.000 1.146 41 F HN 0.132 nan 8.300 nan 0.000 0.444 42 V N 2.920 122.926 119.914 0.153 0.000 2.623 42 V HA 0.888 5.008 4.120 0.000 0.000 0.304 42 V C -0.611 175.527 176.094 0.073 0.000 1.054 42 V CA -0.877 61.471 62.300 0.080 0.000 0.882 42 V CB 1.533 33.365 31.823 0.016 0.000 1.002 42 V HN 0.870 nan 8.190 nan 0.000 0.424 43 A N 3.546 126.403 122.820 0.063 0.000 2.475 43 A HA 0.830 5.150 4.320 0.000 0.000 0.301 43 A C -0.450 177.156 177.584 0.036 0.000 1.059 43 A CA -0.779 51.284 52.037 0.045 0.000 0.710 43 A CB 1.353 20.378 19.000 0.042 0.000 1.288 43 A HN 0.948 nan 8.150 nan 0.000 0.408 44 E N 1.800 122.017 120.200 0.028 0.000 2.223 44 E HA 0.401 4.751 4.350 0.000 0.000 0.282 44 E C -0.786 175.835 176.600 0.035 0.000 1.046 44 E CA -0.588 55.827 56.400 0.025 0.000 0.857 44 E CB 0.825 30.536 29.700 0.018 0.000 1.055 44 E HN 0.402 nan 8.360 nan 0.000 0.409 45 N N 4.697 123.418 118.700 0.035 0.000 2.571 45 N HA 0.127 4.867 4.740 0.000 0.000 0.286 45 N C -2.201 173.325 175.510 0.026 0.000 1.138 45 N CA -1.923 51.152 53.050 0.041 0.000 0.859 45 N CB 1.796 40.318 38.487 0.060 0.000 1.414 45 N HN 0.263 nan 8.380 nan 0.000 0.529 46 P HA -0.065 nan 4.420 nan 0.000 0.216 46 P C 0.672 177.972 177.300 -0.000 0.000 1.153 46 P CA 0.606 63.710 63.100 0.006 0.000 0.844 46 P CB 0.264 31.964 31.700 0.000 0.000 0.787 47 S N -0.392 115.303 115.700 -0.008 0.000 2.568 47 S HA 0.052 4.523 4.470 0.000 0.000 0.282 47 S C 1.254 175.849 174.600 -0.008 0.000 1.338 47 S CA -0.381 57.805 58.200 -0.024 0.000 1.045 47 S CB 0.435 63.597 63.200 -0.062 0.000 0.873 47 S HN 0.015 nan 8.310 nan 0.000 0.516 48 R N 1.937 122.430 120.500 -0.011 0.000 2.282 48 R HA 0.223 4.563 4.340 0.000 0.000 0.195 48 R C 1.371 177.676 176.300 0.008 0.000 0.909 48 R CA 0.548 56.651 56.100 0.005 0.000 1.039 48 R CB -0.041 30.262 30.300 0.005 0.000 1.015 48 R HN 0.629 nan 8.270 nan 0.000 0.513 49 S N -0.007 115.684 115.700 -0.016 0.000 2.497 49 S HA 0.261 4.731 4.470 0.000 0.000 0.218 49 S C 0.205 174.794 174.600 -0.018 0.000 1.023 49 S CA -0.119 58.073 58.200 -0.013 0.000 0.913 49 S CB 0.499 63.677 63.200 -0.036 0.000 0.800 49 S HN 0.139 nan 8.310 nan 0.000 0.505 50 L N 4.046 125.228 121.223 -0.069 0.000 2.264 50 L HA 0.382 4.722 4.340 0.000 0.000 0.287 50 L C 0.317 177.264 176.870 0.129 0.000 1.039 50 L CA -0.622 54.154 54.840 -0.107 0.000 0.829 50 L CB 0.666 42.418 42.059 -0.512 0.000 1.211 50 L HN 0.272 nan 8.230 nan 0.000 0.427 51 Q N 3.206 123.185 119.800 0.299 0.000 2.354 51 Q HA 0.272 4.612 4.340 0.000 0.000 0.244 51 Q C -0.534 175.745 176.000 0.465 0.000 0.969 51 Q CA -0.383 55.610 55.803 0.317 0.000 0.885 51 Q CB 1.741 30.641 28.738 0.270 0.000 1.241 51 Q HN 0.597 nan 8.270 nan 0.000 0.461 52 K N 1.440 122.010 120.400 0.284 0.000 2.481 52 K HA 0.382 4.702 4.320 0.000 0.000 0.210 52 K C -0.225 176.358 176.600 -0.028 0.000 1.161 52 K CA 0.010 56.375 56.287 0.131 0.000 1.023 52 K CB 0.951 33.471 32.500 0.034 0.000 0.971 52 K HN 0.558 nan 8.250 nan 0.000 0.577 53 I N 0.925 121.535 120.570 0.067 0.000 2.466 53 I HA 0.259 4.429 4.170 0.000 0.000 0.289 53 I C -0.677 175.503 176.117 0.105 0.000 1.026 53 I CA -0.528 60.763 61.300 -0.015 0.000 1.078 53 I CB 2.167 40.169 38.000 0.002 0.000 1.249 53 I HN -0.129 nan 8.210 nan 0.000 0.429 54 S N 3.430 119.113 115.700 -0.028 0.000 2.638 54 S HA 0.334 4.804 4.470 0.000 0.000 0.274 54 S C -1.055 173.059 174.600 -0.810 0.000 1.157 54 S CA -0.747 57.250 58.200 -0.338 0.000 0.826 54 S CB 2.469 65.590 63.200 -0.132 0.000 1.139 54 S HN 0.683 nan 8.310 nan 0.000 0.474 55 E N 0.833 120.339 120.200 -1.157 0.000 2.283 55 E HA 0.394 4.744 4.350 0.000 0.000 0.278 55 E C -0.158 176.269 176.600 -0.289 0.000 1.027 55 E CA -0.356 55.535 56.400 -0.847 0.000 0.843 55 E CB 0.508 29.767 29.700 -0.736 0.000 1.062 55 E HN 0.549 nan 8.360 nan 0.000 0.401 56 L N 3.393 124.576 121.223 -0.067 0.000 2.433 56 L HA 0.258 4.598 4.340 0.000 0.000 0.200 56 L C 0.117 177.106 176.870 0.199 0.000 1.059 56 L CA 0.089 54.956 54.840 0.046 0.000 0.835 56 L CB 0.344 42.481 42.059 0.130 0.000 1.076 56 L HN 0.612 nan 8.230 nan 0.000 0.481 57 Y N -0.812 119.508 120.300 0.035 0.000 2.900 57 Y HA 0.146 4.696 4.550 -0.000 0.000 0.318 57 Y C 0.508 176.462 175.900 0.091 0.000 1.457 57 Y CA -1.136 57.001 58.100 0.061 0.000 1.082 57 Y CB 0.588 39.097 38.460 0.083 0.000 1.419 57 Y HN -0.099 nan 8.280 nan 0.000 0.459 58 D N 0.423 120.679 120.400 -0.241 0.000 2.160 58 D HA -0.195 4.445 4.640 0.000 0.000 0.189 58 D C 0.820 177.178 176.300 0.097 0.000 1.003 58 D CA 1.969 55.925 54.000 -0.073 0.000 0.846 58 D CB 0.059 40.829 40.800 -0.051 0.000 0.949 58 D HN 0.404 nan 8.370 nan 0.000 0.446 59 R N -0.156 120.426 120.500 0.137 0.000 2.586 59 R HA 0.291 4.631 4.340 0.000 0.000 0.336 59 R C -0.505 175.901 176.300 0.177 0.000 1.060 59 R CA -0.060 56.108 56.100 0.113 0.000 1.079 59 R CB 1.467 31.733 30.300 -0.057 0.000 1.317 59 R HN 0.005 nan 8.270 nan 0.000 0.568 60 V N 0.375 120.431 119.914 0.236 0.000 2.531 60 V HA 0.596 4.716 4.120 0.000 0.000 0.301 60 V C 0.282 176.542 176.094 0.277 0.000 1.034 60 V CA -0.889 61.570 62.300 0.265 0.000 0.865 60 V CB 1.891 33.874 31.823 0.266 0.000 0.995 60 V HN 0.332 nan 8.190 nan 0.000 0.424 61 G N 2.698 111.708 108.800 0.351 0.000 2.489 61 G HA2 0.762 4.722 3.960 0.000 0.000 0.327 61 G HA3 0.762 4.722 3.960 0.000 0.000 0.327 61 G C -1.736 173.325 174.900 0.269 0.000 1.189 61 G CA -0.579 44.709 45.100 0.314 0.000 0.962 61 G HN 0.548 nan 8.290 nan 0.000 0.486 62 F N 0.699 120.543 119.950 -0.177 0.000 2.556 62 F HA 0.745 5.272 4.527 0.000 0.000 0.314 62 F C -0.314 175.251 175.800 -0.393 0.000 1.106 62 F CA -0.788 57.104 58.000 -0.180 0.000 0.911 62 F CB 2.172 41.109 39.000 -0.104 0.000 1.190 62 F HN 0.750 nan 8.300 nan 0.000 0.448 63 A N 4.106 126.426 122.820 -0.834 0.000 2.455 63 A HA 0.969 5.289 4.320 0.000 0.000 0.300 63 A C -1.719 175.297 177.584 -0.948 0.000 1.040 63 A CA -0.116 51.486 52.037 -0.725 0.000 0.697 63 A CB 1.311 20.119 19.000 -0.319 0.000 1.265 63 A HN 1.585 nan 8.150 nan 0.000 0.407 64 A N 0.472 122.754 122.820 -0.896 0.000 2.556 64 A HA 1.001 5.321 4.320 0.000 0.000 0.294 64 A C -0.476 176.624 177.584 -0.807 0.000 1.091 64 A CA -0.049 51.430 52.037 -0.931 0.000 0.704 64 A CB 1.466 19.754 19.000 -1.187 0.000 1.300 64 A HN 2.557 nan 8.150 nan 0.000 0.406 65 A N -0.266 122.264 122.820 -0.484 0.000 2.414 65 A HA 1.010 5.330 4.320 0.000 0.000 0.306 65 A C 0.234 177.833 177.584 0.025 0.000 1.054 65 A CA 0.208 52.125 52.037 -0.199 0.000 0.724 65 A CB 1.307 20.253 19.000 -0.089 0.000 1.267 65 A HN 2.843 nan 8.150 nan 0.000 0.418 66 G N 0.513 109.454 108.800 0.235 0.000 2.260 66 G HA2 0.212 4.172 3.960 0.000 0.000 0.250 66 G HA3 0.212 4.172 3.960 0.000 0.000 0.250 66 G C -0.770 174.322 174.900 0.319 0.000 1.340 66 G CA -0.392 44.864 45.100 0.259 0.000 1.056 66 G HN 0.834 nan 8.290 nan 0.000 0.471 67 K N 0.447 120.942 120.400 0.159 0.000 2.349 67 K HA 0.434 4.754 4.320 0.000 0.000 0.289 67 K C 1.214 177.665 176.600 -0.248 0.000 1.064 67 K CA -0.360 55.928 56.287 0.001 0.000 0.947 67 K CB 0.288 32.734 32.500 -0.090 0.000 1.007 67 K HN 0.416 nan 8.250 nan 0.000 0.478 68 F N 5.300 124.933 119.950 -0.529 0.000 2.027 68 F HA -0.365 4.162 4.527 0.000 0.000 0.297 68 F C 1.722 177.030 175.800 -0.820 0.000 1.129 68 F CA 2.728 60.067 58.000 -1.102 0.000 1.195 68 F CB -0.500 38.185 39.000 -0.525 0.000 0.960 68 F HN 0.863 nan 8.300 nan 0.000 0.485 69 N N -0.491 118.000 118.700 -0.348 0.000 2.184 69 N HA -0.268 4.472 4.740 0.000 0.000 0.190 69 N C 1.521 176.771 175.510 -0.433 0.000 1.011 69 N CA 1.957 54.799 53.050 -0.347 0.000 0.867 69 N CB -0.717 37.697 38.487 -0.122 0.000 0.993 69 N HN 0.563 nan 8.380 nan 0.000 0.433 70 E N -0.543 119.374 120.200 -0.472 0.000 2.158 70 E HA -0.088 4.262 4.350 0.000 0.000 0.191 70 E C 1.272 177.766 176.600 -0.177 0.000 0.982 70 E CA 1.101 57.198 56.400 -0.505 0.000 0.823 70 E CB -0.109 29.069 29.700 -0.870 0.000 0.766 70 E HN 0.746 nan 8.360 nan 0.000 0.468 71 F N -0.336 119.522 119.950 -0.153 0.000 2.698 71 F HA 0.235 4.762 4.527 -0.000 0.000 0.295 71 F C 1.469 177.224 175.800 -0.074 0.000 1.124 71 F CA 0.269 58.263 58.000 -0.010 0.000 1.426 71 F CB -0.376 38.650 39.000 0.042 0.000 1.120 71 F HN -0.167 nan 8.300 nan 0.000 0.583 72 D N 0.775 120.925 120.400 -0.417 0.000 2.117 72 D HA -0.205 4.435 4.640 0.000 0.000 0.198 72 D C 2.069 178.268 176.300 -0.169 0.000 0.982 72 D CA 1.321 55.084 54.000 -0.395 0.000 0.828 72 D CB -0.372 39.916 40.800 -0.854 0.000 0.967 72 D HN 0.204 nan 8.370 nan 0.000 0.464 73 N N -0.242 118.379 118.700 -0.131 0.000 2.061 73 N HA -0.149 4.591 4.740 0.000 0.000 0.193 73 N C 1.563 177.118 175.510 0.076 0.000 1.030 73 N CA 0.776 53.825 53.050 -0.002 0.000 0.856 73 N CB -0.123 38.409 38.487 0.076 0.000 1.023 73 N HN 0.192 nan 8.380 nan 0.000 0.424 74 L N 1.436 122.756 121.223 0.161 0.000 2.217 74 L HA 0.030 4.370 4.340 0.000 0.000 0.211 74 L C 2.465 179.395 176.870 0.100 0.000 1.107 74 L CA 0.949 55.935 54.840 0.244 0.000 0.783 74 L CB -0.883 41.371 42.059 0.325 0.000 0.919 74 L HN 0.158 nan 8.230 nan 0.000 0.442 75 R N -0.457 119.944 120.500 -0.166 0.000 2.062 75 R HA -0.100 4.240 4.340 0.000 0.000 0.229 75 R C 2.380 178.524 176.300 -0.260 0.000 1.128 75 R CA 1.017 56.757 56.100 -0.599 0.000 0.960 75 R CB 0.015 29.967 30.300 -0.581 0.000 0.855 75 R HN 0.228 nan 8.270 nan 0.000 0.432 76 R N -0.585 119.836 120.500 -0.132 0.000 2.080 76 R HA -0.105 4.235 4.340 0.000 0.000 0.236 76 R C 2.347 178.627 176.300 -0.035 0.000 1.137 76 R CA 1.565 57.621 56.100 -0.073 0.000 0.943 76 R CB -0.658 29.614 30.300 -0.047 0.000 0.846 76 R HN 0.381 nan 8.270 nan 0.000 0.431 77 G N -0.313 108.486 108.800 -0.002 0.000 2.470 77 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 77 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 77 G C 1.371 176.265 174.900 -0.010 0.000 1.121 77 G CA 0.776 45.882 45.100 0.010 0.000 0.766 77 G HN 0.470 nan 8.290 nan 0.000 0.553 78 G N 0.828 109.611 108.800 -0.029 0.000 2.408 78 G HA2 -0.050 3.910 3.960 0.000 0.000 0.215 78 G HA3 -0.050 3.910 3.960 0.000 0.000 0.215 78 G C 1.702 176.609 174.900 0.012 0.000 1.156 78 G CA 0.421 45.470 45.100 -0.085 0.000 0.793 78 G HN 0.423 nan 8.290 nan 0.000 0.535 79 I N 0.383 120.944 120.570 -0.015 0.000 2.286 79 I HA -0.207 3.963 4.170 0.000 0.000 0.248 79 I C 3.004 179.139 176.117 0.029 0.000 1.115 79 I CA 1.088 62.396 61.300 0.013 0.000 1.392 79 I CB -0.136 37.850 38.000 -0.024 0.000 1.065 79 I HN 0.232 nan 8.210 nan 0.000 0.418 80 Q N -0.176 119.636 119.800 0.020 0.000 2.079 80 Q HA -0.230 4.110 4.340 0.000 0.000 0.200 80 Q C 2.185 178.196 176.000 0.019 0.000 0.974 80 Q CA 1.768 57.580 55.803 0.015 0.000 0.840 80 Q CB -0.255 28.491 28.738 0.015 0.000 0.898 80 Q HN 0.458 nan 8.270 nan 0.000 0.430 81 F N 1.154 121.043 119.950 -0.101 0.000 2.134 81 F HA -0.189 4.339 4.527 0.000 0.000 0.299 81 F C 2.117 177.835 175.800 -0.135 0.000 1.097 81 F CA 1.359 59.288 58.000 -0.119 0.000 1.264 81 F CB -0.298 38.599 39.000 -0.172 0.000 1.001 81 F HN 0.006 nan 8.300 nan 0.000 0.479 82 A N -0.003 122.769 122.820 -0.080 0.000 1.873 82 A HA -0.178 4.142 4.320 0.000 0.000 0.215 82 A C 1.996 179.338 177.584 -0.404 0.000 1.186 82 A CA 1.934 53.781 52.037 -0.317 0.000 0.616 82 A CB -1.101 17.784 19.000 -0.191 0.000 0.823 82 A HN 0.419 nan 8.150 nan 0.000 0.442 83 D N -0.528 119.814 120.400 -0.097 0.000 2.123 83 D HA -0.098 4.542 4.640 0.000 0.000 0.196 83 D C 2.050 178.334 176.300 -0.026 0.000 0.992 83 D CA 1.898 55.932 54.000 0.057 0.000 0.833 83 D CB -0.616 40.227 40.800 0.072 0.000 0.954 83 D HN 0.403 nan 8.370 nan 0.000 0.455 84 T N 0.852 115.335 114.554 -0.118 0.000 2.746 84 T HA -0.089 4.261 4.350 0.000 0.000 0.267 84 T C 1.894 176.508 174.700 -0.143 0.000 1.039 84 T CA 0.786 62.816 62.100 -0.115 0.000 1.142 84 T CB 0.109 68.880 68.868 -0.162 0.000 0.866 84 T HN 0.101 nan 8.240 nan 0.000 0.444 85 R N 0.671 120.987 120.500 -0.307 0.000 2.115 85 R HA 0.078 4.418 4.340 0.000 0.000 0.226 85 R C 2.802 179.080 176.300 -0.038 0.000 1.100 85 R CA 1.126 57.099 56.100 -0.212 0.000 0.980 85 R CB -0.955 29.091 30.300 -0.423 0.000 0.875 85 R HN 0.460 nan 8.270 nan 0.000 0.445 86 G N -0.317 108.424 108.800 -0.100 0.000 2.448 86 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 86 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 86 G C 1.254 176.240 174.900 0.142 0.000 1.135 86 G CA 0.175 45.312 45.100 0.061 0.000 0.784 86 G HN 0.294 nan 8.290 nan 0.000 0.543 87 Y N 1.582 121.866 120.300 -0.026 0.000 2.269 87 Y HA 0.305 4.855 4.550 0.000 0.000 0.294 87 Y C 2.765 178.592 175.900 -0.121 0.000 1.120 87 Y CA 0.810 58.883 58.100 -0.045 0.000 1.159 87 Y CB -0.164 38.263 38.460 -0.055 0.000 1.024 87 Y HN 0.195 nan 8.280 nan 0.000 0.532 88 A N -1.326 121.368 122.820 -0.210 0.000 2.066 88 A HA 0.006 4.326 4.320 0.000 0.000 0.218 88 A C 0.653 177.777 177.584 -0.766 0.000 1.157 88 A CA 1.244 52.967 52.037 -0.525 0.000 0.670 88 A CB -0.547 18.088 19.000 -0.609 0.000 0.804 88 A HN 0.539 nan 8.150 nan 0.000 0.453 89 Y N -1.746 118.488 120.300 -0.111 0.000 2.443 89 Y HA 0.522 5.072 4.550 -0.000 0.000 0.140 89 Y C -0.024 175.833 175.900 -0.071 0.000 1.476 89 Y CA -0.522 57.526 58.100 -0.087 0.000 1.595 89 Y CB 0.075 38.493 38.460 -0.070 0.000 1.111 89 Y HN 0.165 nan 8.280 nan 0.000 0.340 90 D N -1.414 119.101 120.400 0.192 0.000 2.645 90 D HA 0.353 4.993 4.640 0.000 0.000 0.228 90 D C 0.321 176.713 176.300 0.152 0.000 1.148 90 D CA -0.503 53.564 54.000 0.111 0.000 0.860 90 D CB 1.566 42.411 40.800 0.074 0.000 1.548 90 D HN 0.246 nan 8.370 nan 0.000 0.460 91 R N 0.875 121.490 120.500 0.192 0.000 2.153 91 R HA -0.188 4.152 4.340 0.000 0.000 0.252 91 R C 1.432 177.915 176.300 0.305 0.000 1.158 91 R CA 1.170 57.472 56.100 0.337 0.000 0.975 91 R CB -0.143 30.313 30.300 0.260 0.000 0.871 91 R HN 0.252 nan 8.270 nan 0.000 0.450 92 R N 0.771 121.362 120.500 0.152 0.000 2.339 92 R HA -0.038 4.302 4.340 0.000 0.000 0.199 92 R C 0.804 177.170 176.300 0.110 0.000 1.018 92 R CA 0.874 57.028 56.100 0.090 0.000 1.036 92 R CB 0.047 30.314 30.300 -0.054 0.000 0.899 92 R HN 0.252 nan 8.270 nan 0.000 0.473 93 D N -1.006 119.447 120.400 0.089 0.000 2.360 93 D HA 0.020 4.661 4.640 0.000 0.000 0.210 93 D C -0.352 175.950 176.300 0.003 0.000 1.047 93 D CA 0.261 54.271 54.000 0.017 0.000 0.854 93 D CB 0.607 41.375 40.800 -0.053 0.000 0.936 93 D HN -0.056 nan 8.370 nan 0.000 0.514 94 V N 2.174 122.108 119.914 0.033 0.000 2.455 94 V HA 0.169 4.289 4.120 0.000 0.000 0.273 94 V C 0.766 176.906 176.094 0.075 0.000 1.045 94 V CA 0.057 62.330 62.300 -0.044 0.000 0.976 94 V CB 1.106 32.732 31.823 -0.328 0.000 0.993 94 V HN 0.141 nan 8.190 nan 0.000 0.475 95 T N 1.425 116.014 114.554 0.059 0.000 2.916 95 T HA 0.565 4.915 4.350 0.000 0.000 0.292 95 T C 1.185 175.937 174.700 0.086 0.000 1.055 95 T CA -0.006 62.148 62.100 0.091 0.000 1.009 95 T CB 1.894 70.805 68.868 0.071 0.000 1.118 95 T HN 0.611 nan 8.240 nan 0.000 0.497 96 G N 0.390 109.262 108.800 0.120 0.000 2.422 96 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 96 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 96 G C 1.442 176.321 174.900 -0.034 0.000 1.146 96 G CA 0.527 45.707 45.100 0.134 0.000 0.769 96 G HN 0.824 nan 8.290 nan 0.000 0.547 97 R N 0.116 120.578 120.500 -0.063 0.000 2.091 97 R HA -0.109 4.231 4.340 0.000 0.000 0.238 97 R C 2.663 178.814 176.300 -0.247 0.000 1.136 97 R CA 1.796 57.714 56.100 -0.303 0.000 0.959 97 R CB -0.260 29.987 30.300 -0.088 0.000 0.856 97 R HN 0.458 nan 8.270 nan 0.000 0.437 98 Q N -0.162 119.579 119.800 -0.098 0.000 2.079 98 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 98 Q C 2.128 178.032 176.000 -0.160 0.000 0.974 98 Q CA 1.001 56.766 55.803 -0.063 0.000 0.840 98 Q CB 0.023 28.813 28.738 0.086 0.000 0.898 98 Q HN 0.259 nan 8.270 nan 0.000 0.430 99 L N 0.234 121.390 121.223 -0.110 0.000 2.046 99 L HA -0.152 4.188 4.340 0.000 0.000 0.208 99 L C 2.324 179.059 176.870 -0.226 0.000 1.077 99 L CA 1.787 56.496 54.840 -0.218 0.000 0.747 99 L CB -1.541 40.518 42.059 0.001 0.000 0.896 99 L HN 0.224 nan 8.230 nan 0.000 0.432 100 A N -0.090 122.639 122.820 -0.151 0.000 1.858 100 A HA -0.246 4.074 4.320 0.000 0.000 0.216 100 A C 2.148 179.644 177.584 -0.148 0.000 1.190 100 A CA 1.793 53.760 52.037 -0.117 0.000 0.617 100 A CB -0.715 18.014 19.000 -0.452 0.000 0.827 100 A HN 0.447 nan 8.150 nan 0.000 0.443 101 N N 0.321 118.880 118.700 -0.236 0.000 2.137 101 N HA -0.142 4.598 4.740 0.000 0.000 0.190 101 N C 1.642 177.021 175.510 -0.218 0.000 1.017 101 N CA 1.791 54.725 53.050 -0.194 0.000 0.859 101 N CB -0.327 38.050 38.487 -0.182 0.000 1.002 101 N HN 0.231 nan 8.380 nan 0.000 0.428 102 V N 0.189 119.883 119.914 -0.368 0.000 2.323 102 V HA -0.187 3.933 4.120 0.000 0.000 0.244 102 V C 1.815 177.713 176.094 -0.326 0.000 1.041 102 V CA 1.264 63.260 62.300 -0.507 0.000 1.025 102 V CB -0.804 30.397 31.823 -1.036 0.000 0.656 102 V HN 0.207 nan 8.190 nan 0.000 0.451 103 Y N 0.887 121.069 120.300 -0.196 0.000 2.224 103 Y HA -0.157 4.393 4.550 0.000 0.000 0.289 103 Y C 2.545 178.393 175.900 -0.086 0.000 1.146 103 Y CA 0.974 59.016 58.100 -0.097 0.000 1.182 103 Y CB -1.175 37.269 38.460 -0.028 0.000 0.983 103 Y HN 0.187 nan 8.280 nan 0.000 0.524 104 A N -0.352 122.504 122.820 0.060 0.000 1.883 104 A HA -0.303 4.017 4.320 0.000 0.000 0.217 104 A C 2.154 179.720 177.584 -0.030 0.000 1.186 104 A CA 2.062 54.096 52.037 -0.006 0.000 0.624 104 A CB -0.817 18.157 19.000 -0.043 0.000 0.822 104 A HN 0.431 nan 8.150 nan 0.000 0.444 105 Q N -0.842 118.923 119.800 -0.060 0.000 2.124 105 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 105 Q C 2.181 178.155 176.000 -0.044 0.000 0.977 105 Q CA 2.229 57.996 55.803 -0.061 0.000 0.850 105 Q CB -0.359 28.325 28.738 -0.090 0.000 0.901 105 Q HN 0.718 nan 8.270 nan 0.000 0.429 106 T N 0.212 114.742 114.554 -0.041 0.000 2.732 106 T HA -0.078 4.272 4.350 0.000 0.000 0.261 106 T C 1.718 176.402 174.700 -0.027 0.000 1.040 106 T CA 1.019 63.099 62.100 -0.033 0.000 1.145 106 T CB -0.292 68.572 68.868 -0.006 0.000 0.866 106 T HN 0.178 nan 8.240 nan 0.000 0.427 107 L N 0.886 122.117 121.223 0.013 0.000 2.046 107 L HA -0.026 4.314 4.340 0.000 0.000 0.208 107 L C 3.027 179.929 176.870 0.053 0.000 1.077 107 L CA 1.325 56.180 54.840 0.026 0.000 0.747 107 L CB -1.029 41.067 42.059 0.061 0.000 0.896 107 L HN 0.393 nan 8.230 nan 0.000 0.432 108 G N -0.938 107.871 108.800 0.016 0.000 2.440 108 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 108 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 108 G C 1.578 176.523 174.900 0.075 0.000 1.154 108 G CA 1.462 46.576 45.100 0.023 0.000 0.767 108 G HN 0.300 nan 8.290 nan 0.000 0.552 109 T N 0.941 115.515 114.554 0.034 0.000 2.896 109 T HA 0.083 4.433 4.350 0.000 0.000 0.263 109 T C 2.411 177.130 174.700 0.031 0.000 1.050 109 T CA 0.551 62.668 62.100 0.029 0.000 1.140 109 T CB -0.068 68.796 68.868 -0.006 0.000 0.877 109 T HN 0.240 nan 8.240 nan 0.000 0.457 110 I N 0.455 121.021 120.570 -0.008 0.000 2.226 110 I HA -0.149 4.021 4.170 0.000 0.000 0.245 110 I C 2.100 178.253 176.117 0.059 0.000 1.100 110 I CA 1.422 62.690 61.300 -0.053 0.000 1.374 110 I CB -0.384 37.466 38.000 -0.251 0.000 1.057 110 I HN 0.163 nan 8.210 nan 0.000 0.413 111 F N 1.470 121.421 119.950 0.003 0.000 2.161 111 F HA -0.239 4.288 4.527 0.000 0.000 0.300 111 F C 2.407 178.235 175.800 0.046 0.000 1.089 111 F CA 1.814 59.850 58.000 0.061 0.000 1.282 111 F CB -0.185 38.873 39.000 0.096 0.000 1.010 111 F HN -0.057 nan 8.300 nan 0.000 0.485 112 T N -0.813 113.869 114.554 0.214 0.000 3.067 112 T HA 0.004 4.354 4.350 0.000 0.000 0.257 112 T C 1.321 176.043 174.700 0.037 0.000 1.105 112 T CA 0.901 63.076 62.100 0.125 0.000 1.104 112 T CB 0.072 69.023 68.868 0.138 0.000 0.925 112 T HN 0.238 nan 8.240 nan 0.000 0.498 113 E N -0.159 120.052 120.200 0.018 0.000 2.500 113 E HA 0.210 4.560 4.350 0.000 0.000 0.217 113 E C 0.658 177.253 176.600 -0.009 0.000 0.848 113 E CA 0.073 56.475 56.400 0.003 0.000 1.217 113 E CB 0.331 30.037 29.700 0.009 0.000 1.217 113 E HN 0.314 nan 8.360 nan 0.000 0.573 114 Q N 0.483 120.273 119.800 -0.017 0.000 2.308 114 Q HA 0.401 4.741 4.340 0.000 0.000 0.207 114 Q C 1.185 177.173 176.000 -0.019 0.000 1.035 114 Q CA 0.264 56.062 55.803 -0.007 0.000 1.008 114 Q CB 0.712 29.458 28.738 0.013 0.000 1.168 114 Q HN 0.068 nan 8.270 nan 0.000 0.565 115 A N 1.106 123.924 122.820 -0.004 0.000 1.828 115 A HA -0.115 4.205 4.320 0.000 0.000 0.215 115 A C 0.695 178.255 177.584 -0.040 0.000 1.203 115 A CA 1.833 53.859 52.037 -0.018 0.000 0.614 115 A CB -0.190 18.806 19.000 -0.007 0.000 0.844 115 A HN 0.577 nan 8.150 nan 0.000 0.445 116 K N 0.462 120.852 120.400 -0.017 0.000 2.259 116 K HA 0.515 4.835 4.320 0.000 0.000 0.252 116 K C -3.073 173.536 176.600 0.016 0.000 0.936 116 K CA -2.048 54.218 56.287 -0.035 0.000 0.810 116 K CB 2.009 34.491 32.500 -0.030 0.000 1.143 116 K HN 0.073 nan 8.250 nan 0.000 0.427 117 P HA -0.007 nan 4.420 nan 0.000 0.275 117 P C -0.953 176.521 177.300 0.290 0.000 1.270 117 P CA -0.203 62.946 63.100 0.081 0.000 0.791 117 P CB 0.168 31.845 31.700 -0.039 0.000 1.089 118 Y N -0.187 120.194 120.300 0.134 0.000 2.327 118 Y HA 0.141 4.691 4.550 0.000 0.000 0.336 118 Y C 1.126 177.100 175.900 0.124 0.000 1.035 118 Y CA -0.377 57.794 58.100 0.119 0.000 1.165 118 Y CB 0.313 38.861 38.460 0.146 0.000 1.181 118 Y HN 0.311 nan 8.280 nan 0.000 0.494 119 E N 3.814 124.073 120.200 0.099 0.000 1.979 119 E HA 0.343 4.693 4.350 0.000 0.000 0.285 119 E C -0.863 175.808 176.600 0.118 0.000 1.188 119 E CA -0.293 56.142 56.400 0.058 0.000 1.214 119 E CB 0.078 29.773 29.700 -0.008 0.000 1.210 119 E HN 0.401 nan 8.360 nan 0.000 0.477 120 V N -1.331 118.708 119.914 0.209 0.000 3.147 120 V HA 0.589 4.709 4.120 0.000 0.000 0.306 120 V C -1.033 175.169 176.094 0.180 0.000 1.209 120 V CA -1.043 61.379 62.300 0.203 0.000 1.023 120 V CB 2.458 34.435 31.823 0.257 0.000 1.059 120 V HN 0.279 nan 8.190 nan 0.000 0.435 121 E N 1.602 121.841 120.200 0.065 0.000 2.275 121 E HA 0.773 5.123 4.350 0.000 0.000 0.270 121 E C -1.730 174.788 176.600 -0.137 0.000 0.882 121 E CA -0.767 55.636 56.400 0.006 0.000 0.758 121 E CB 2.110 31.825 29.700 0.024 0.000 1.195 121 E HN 0.899 nan 8.360 nan 0.000 0.419 122 L N 1.114 122.232 121.223 -0.175 0.000 2.376 122 L HA 0.773 5.113 4.340 0.000 0.000 0.258 122 L C -1.121 175.605 176.870 -0.240 0.000 1.013 122 L CA -1.033 53.607 54.840 -0.333 0.000 0.822 122 L CB 1.524 43.269 42.059 -0.523 0.000 1.388 122 L HN 0.547 nan 8.230 nan 0.000 0.413 123 C N 1.339 120.457 119.300 -0.304 0.000 2.408 123 C HA 0.897 5.357 4.460 0.000 0.000 0.321 123 C C -0.502 174.480 174.990 -0.013 0.000 1.245 123 C CA -0.333 58.632 59.018 -0.089 0.000 1.523 123 C CB 1.162 28.908 27.740 0.011 0.000 2.178 123 C HN 0.671 nan 8.230 nan 0.000 0.488 124 V N 5.785 125.803 119.914 0.174 0.000 2.409 124 V HA 0.770 4.890 4.120 0.000 0.000 0.291 124 V C 0.421 176.731 176.094 0.360 0.000 1.020 124 V CA -0.084 62.398 62.300 0.303 0.000 0.848 124 V CB 1.298 33.323 31.823 0.336 0.000 0.990 124 V HN 1.136 nan 8.190 nan 0.000 0.430 125 A N 4.239 127.294 122.820 0.391 0.000 2.350 125 A HA 0.873 5.193 4.320 0.000 0.000 0.324 125 A C -0.581 177.183 177.584 0.300 0.000 1.118 125 A CA -0.600 51.634 52.037 0.329 0.000 0.783 125 A CB 1.467 20.679 19.000 0.353 0.000 1.236 125 A HN 0.807 nan 8.150 nan 0.000 0.457 126 E N 1.532 121.858 120.200 0.210 0.000 2.241 126 E HA 0.532 4.882 4.350 0.000 0.000 0.263 126 E C -0.862 175.794 176.600 0.093 0.000 0.882 126 E CA -0.664 55.835 56.400 0.166 0.000 0.769 126 E CB 1.772 31.572 29.700 0.167 0.000 1.185 126 E HN 0.737 nan 8.360 nan 0.000 0.415 127 V N 0.994 120.952 119.914 0.074 0.000 3.211 127 V HA 0.899 5.019 4.120 0.000 0.000 0.319 127 V C 0.387 176.462 176.094 -0.032 0.000 1.096 127 V CA -0.527 61.790 62.300 0.028 0.000 1.029 127 V CB 1.199 33.051 31.823 0.048 0.000 1.137 127 V HN 0.764 nan 8.190 nan 0.000 0.453 128 A N 0.318 123.118 122.820 -0.033 0.000 2.296 128 A HA 0.453 4.773 4.320 0.000 0.000 0.264 128 A C 0.285 177.836 177.584 -0.055 0.000 1.097 128 A CA -0.440 51.568 52.037 -0.049 0.000 0.811 128 A CB -0.264 18.735 19.000 -0.001 0.000 1.072 128 A HN 0.998 nan 8.150 nan 0.000 0.495 129 H N -0.667 118.451 119.070 0.081 0.000 2.615 129 H HA 0.071 4.627 4.556 0.000 0.000 0.363 129 H C -0.519 174.878 175.328 0.115 0.000 1.148 129 H CA 0.447 56.562 56.048 0.112 0.000 1.401 129 H CB 0.347 30.173 29.762 0.106 0.000 1.461 129 H HN 0.634 nan 8.280 nan 0.000 0.588 130 Y N 1.089 121.493 120.300 0.174 0.000 2.916 130 Y HA -0.070 4.480 4.550 -0.000 0.000 0.344 130 Y C 1.434 177.383 175.900 0.081 0.000 1.282 130 Y CA 1.798 59.957 58.100 0.098 0.000 1.604 130 Y CB -0.291 38.219 38.460 0.082 0.000 1.207 130 Y HN 0.971 nan 8.280 nan 0.000 0.561 131 G N 3.506 112.041 108.800 -0.442 0.000 2.299 131 G HA2 -0.263 3.697 3.960 0.000 0.000 0.237 131 G HA3 -0.263 3.697 3.960 0.000 0.000 0.237 131 G C 0.321 175.161 174.900 -0.100 0.000 1.027 131 G CA 0.222 45.154 45.100 -0.279 0.000 0.619 131 G HN 0.618 nan 8.290 nan 0.000 0.513 132 E N 0.678 120.870 120.200 -0.014 0.000 2.376 132 E HA 0.510 4.860 4.350 0.000 0.000 0.254 132 E C 0.155 176.743 176.600 -0.020 0.000 1.213 132 E CA 0.411 56.819 56.400 0.014 0.000 0.945 132 E CB 0.448 30.195 29.700 0.078 0.000 1.057 132 E HN 0.481 nan 8.360 nan 0.000 0.479 133 T N -0.873 113.675 114.554 -0.010 0.000 3.009 133 T HA 0.433 4.783 4.350 0.000 0.000 0.346 133 T C -0.625 174.070 174.700 -0.008 0.000 1.092 133 T CA -0.969 61.117 62.100 -0.022 0.000 1.080 133 T CB 0.521 69.372 68.868 -0.028 0.000 1.037 133 T HN 0.372 nan 8.240 nan 0.000 0.487 134 K N 2.527 122.922 120.400 -0.009 0.000 2.422 134 K HA 0.495 4.815 4.320 0.000 0.000 0.251 134 K C -0.443 176.147 176.600 -0.017 0.000 0.933 134 K CA -0.943 55.342 56.287 -0.003 0.000 0.798 134 K CB 1.831 34.340 32.500 0.014 0.000 1.238 134 K HN 0.512 nan 8.250 nan 0.000 0.428 135 R N 3.436 123.923 120.500 -0.021 0.000 2.489 135 R HA 0.133 4.473 4.340 0.000 0.000 0.287 135 R C -2.211 174.066 176.300 -0.039 0.000 1.053 135 R CA -1.465 54.615 56.100 -0.034 0.000 1.036 135 R CB -0.185 30.087 30.300 -0.046 0.000 0.966 135 R HN 0.412 nan 8.270 nan 0.000 0.432 136 P HA -0.073 nan 4.420 nan 0.000 0.270 136 P C -0.745 176.510 177.300 -0.075 0.000 1.221 136 P CA 0.313 63.392 63.100 -0.034 0.000 0.788 136 P CB 0.566 32.252 31.700 -0.022 0.000 0.904 137 E N 0.557 120.717 120.200 -0.065 0.000 2.266 137 E HA 0.579 4.929 4.350 0.000 0.000 0.268 137 E C -0.985 175.501 176.600 -0.189 0.000 0.879 137 E CA -0.616 55.682 56.400 -0.170 0.000 0.762 137 E CB 1.373 31.024 29.700 -0.081 0.000 1.199 137 E HN 0.252 nan 8.360 nan 0.000 0.422 138 L N 2.579 123.567 121.223 -0.392 0.000 2.431 138 L HA 0.559 4.899 4.340 0.000 0.000 0.266 138 L C -1.407 175.185 176.870 -0.463 0.000 0.978 138 L CA -0.857 53.830 54.840 -0.254 0.000 0.822 138 L CB 1.238 43.180 42.059 -0.195 0.000 1.310 138 L HN 0.527 nan 8.230 nan 0.000 0.409 139 Y N 1.017 121.317 120.300 -0.001 0.000 2.477 139 Y HA 0.629 5.179 4.550 -0.000 0.000 0.347 139 Y C -0.374 175.512 175.900 -0.023 0.000 0.981 139 Y CA -0.732 57.361 58.100 -0.012 0.000 1.033 139 Y CB 2.382 40.853 38.460 0.018 0.000 1.245 139 Y HN 0.448 nan 8.280 nan 0.000 0.455 140 R N 2.795 123.361 120.500 0.110 0.000 2.599 140 R HA 0.805 5.145 4.340 0.000 0.000 0.295 140 R C -2.082 174.230 176.300 0.020 0.000 0.963 140 R CA -0.664 55.452 56.100 0.025 0.000 0.883 140 R CB 0.946 31.233 30.300 -0.023 0.000 1.171 140 R HN 0.713 nan 8.270 nan 0.000 0.450 141 I N 3.106 123.665 120.570 -0.019 0.000 2.436 141 I HA 0.267 4.437 4.170 0.000 0.000 0.289 141 I C 0.417 176.493 176.117 -0.068 0.000 1.010 141 I CA -0.471 60.808 61.300 -0.035 0.000 1.098 141 I CB 2.131 40.126 38.000 -0.009 0.000 1.266 141 I HN 0.711 nan 8.210 nan 0.000 0.434 142 T N 1.407 115.887 114.554 -0.123 0.000 2.881 142 T HA 0.311 4.661 4.350 0.000 0.000 0.278 142 T C 1.217 175.807 174.700 -0.183 0.000 0.982 142 T CA -0.265 61.719 62.100 -0.194 0.000 0.989 142 T CB 0.632 69.260 68.868 -0.400 0.000 1.058 142 T HN 0.591 nan 8.240 nan 0.000 0.529 143 Y N -0.419 119.886 120.300 0.009 0.000 2.274 143 Y HA -0.015 4.535 4.550 0.000 0.000 0.290 143 Y C 2.060 177.927 175.900 -0.055 0.000 1.145 143 Y CA 1.410 59.561 58.100 0.084 0.000 1.203 143 Y CB -1.106 37.465 38.460 0.185 0.000 0.984 143 Y HN 0.703 nan 8.280 nan 0.000 0.533 144 D N 0.460 120.306 120.400 -0.923 0.000 2.178 144 D HA -0.047 4.593 4.640 0.000 0.000 0.201 144 D C 2.038 178.040 176.300 -0.497 0.000 0.980 144 D CA 2.331 55.753 54.000 -0.964 0.000 0.842 144 D CB -0.504 39.736 40.800 -0.932 0.000 0.948 144 D HN 0.631 nan 8.370 nan 0.000 0.472 145 G N -1.167 107.448 108.800 -0.310 0.000 2.179 145 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 145 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 145 G C 0.283 175.092 174.900 -0.152 0.000 0.990 145 G CA 0.265 45.268 45.100 -0.161 0.000 0.646 145 G HN 0.366 nan 8.290 nan 0.000 0.517 146 S N -0.039 115.537 115.700 -0.207 0.000 2.576 146 S HA 0.604 5.074 4.470 0.000 0.000 0.276 146 S C 0.181 174.721 174.600 -0.100 0.000 1.339 146 S CA 0.179 58.287 58.200 -0.153 0.000 1.039 146 S CB 1.862 64.952 63.200 -0.184 0.000 0.902 146 S HN 0.739 nan 8.310 nan 0.000 0.516 147 I N 1.649 122.184 120.570 -0.057 0.000 2.498 147 I HA 0.682 4.852 4.170 0.000 0.000 0.290 147 I C -0.744 175.384 176.117 0.019 0.000 1.032 147 I CA -0.694 60.602 61.300 -0.008 0.000 1.073 147 I CB 1.249 39.251 38.000 0.003 0.000 1.251 147 I HN 0.689 nan 8.210 nan 0.000 0.426 148 A N 5.157 128.003 122.820 0.043 0.000 2.355 148 A HA 0.465 4.785 4.320 0.000 0.000 0.317 148 A C -1.258 176.343 177.584 0.029 0.000 1.094 148 A CA -0.570 51.477 52.037 0.016 0.000 0.764 148 A CB 1.262 20.240 19.000 -0.037 0.000 1.230 148 A HN 0.672 nan 8.150 nan 0.000 0.448 149 D N 2.086 122.467 120.400 -0.032 0.000 2.441 149 D HA 0.259 4.899 4.640 0.000 0.000 0.221 149 D C -0.539 175.615 176.300 -0.243 0.000 1.156 149 D CA 0.113 54.004 54.000 -0.181 0.000 0.896 149 D CB 0.557 41.300 40.800 -0.095 0.000 1.028 149 D HN 0.345 nan 8.370 nan 0.000 0.509 150 E N 3.803 123.817 120.200 -0.311 0.000 2.174 150 E HA 0.224 4.574 4.350 0.000 0.000 0.282 150 E C -1.614 174.759 176.600 -0.377 0.000 0.992 150 E CA -2.023 54.185 56.400 -0.320 0.000 0.803 150 E CB 1.550 31.061 29.700 -0.315 0.000 1.090 150 E HN 0.294 nan 8.360 nan 0.000 0.396 151 P HA -0.023 nan 4.420 nan 0.000 0.218 151 P C 0.375 177.186 177.300 -0.815 0.000 1.152 151 P CA 1.300 64.061 63.100 -0.565 0.000 0.826 151 P CB 0.364 31.752 31.700 -0.520 0.000 0.790 152 H N -3.484 115.350 119.070 -0.394 0.000 2.824 152 H HA 0.322 4.878 4.556 0.000 0.000 0.238 152 H C 0.289 175.364 175.328 -0.421 0.000 0.931 152 H CA -0.042 55.750 56.048 -0.426 0.000 1.090 152 H CB 0.400 29.770 29.762 -0.653 0.000 1.433 152 H HN 0.085 nan 8.280 nan 0.000 0.437 153 F N -1.711 118.078 119.950 -0.268 0.000 2.713 153 F HA 0.691 5.218 4.527 0.000 0.000 0.311 153 F C -1.822 173.886 175.800 -0.154 0.000 1.141 153 F CA -1.521 56.339 58.000 -0.233 0.000 0.939 153 F CB 1.143 39.974 39.000 -0.281 0.000 1.325 153 F HN -0.282 nan 8.300 nan 0.000 0.453 154 V N 1.727 121.690 119.914 0.082 0.000 2.841 154 V HA 0.758 4.878 4.120 0.000 0.000 0.310 154 V C -1.178 174.988 176.094 0.121 0.000 1.090 154 V CA -0.805 61.516 62.300 0.036 0.000 0.930 154 V CB 2.125 33.934 31.823 -0.023 0.000 1.014 154 V HN 0.822 nan 8.190 nan 0.000 0.425 155 V N 5.398 125.374 119.914 0.103 0.000 2.656 155 V HA 0.704 4.824 4.120 0.000 0.000 0.307 155 V C -0.427 175.687 176.094 0.034 0.000 1.051 155 V CA -0.405 61.941 62.300 0.076 0.000 0.893 155 V CB 1.833 33.712 31.823 0.094 0.000 0.999 155 V HN 0.922 nan 8.190 nan 0.000 0.426 156 M N 2.527 122.135 119.600 0.013 0.000 2.520 156 M HA 0.837 5.317 4.480 0.000 0.000 0.283 156 M C -0.035 176.263 176.300 -0.004 0.000 1.237 156 M CA -0.339 54.959 55.300 -0.003 0.000 0.885 156 M CB 2.546 35.123 32.600 -0.039 0.000 1.727 156 M HN 1.005 nan 8.290 nan 0.000 0.468 157 G N 0.498 109.303 108.800 0.008 0.000 2.719 157 G HA2 0.403 4.363 3.960 0.000 0.000 0.686 157 G HA3 0.403 4.363 3.960 0.000 0.000 0.686 157 G C 0.068 174.981 174.900 0.022 0.000 1.201 157 G CA -0.167 44.943 45.100 0.016 0.000 0.768 157 G HN 1.746 nan 8.290 nan 0.000 0.629 158 G N 0.327 109.144 108.800 0.027 0.000 2.594 158 G HA2 0.227 4.187 3.960 0.000 0.000 0.297 158 G HA3 0.227 4.187 3.960 0.000 0.000 0.297 158 G C 0.820 175.734 174.900 0.023 0.000 1.273 158 G CA 1.509 46.622 45.100 0.023 0.000 0.974 158 G HN 2.762 nan 8.290 nan 0.000 0.552 159 T N -2.344 112.220 114.554 0.018 0.000 2.762 159 T HA 0.554 4.904 4.350 0.000 0.000 0.303 159 T C 1.223 175.933 174.700 0.017 0.000 0.977 159 T CA 0.749 62.859 62.100 0.017 0.000 0.961 159 T CB 1.141 70.017 68.868 0.013 0.000 0.944 159 T HN 1.577 nan 8.240 nan 0.000 0.481 160 T N -0.030 114.537 114.554 0.022 0.000 3.060 160 T HA 0.129 4.479 4.350 0.000 0.000 0.249 160 T C 1.209 175.925 174.700 0.026 0.000 1.079 160 T CA -0.156 61.959 62.100 0.024 0.000 1.013 160 T CB -0.110 68.778 68.868 0.033 0.000 0.975 160 T HN 0.506 nan 8.240 nan 0.000 0.518 161 E N 2.741 122.955 120.200 0.024 0.000 2.051 161 E HA -0.017 4.333 4.350 0.000 0.000 0.192 161 E C -0.413 176.197 176.600 0.016 0.000 0.991 161 E CA 1.489 57.904 56.400 0.024 0.000 0.799 161 E CB -1.204 28.508 29.700 0.021 0.000 0.748 161 E HN 0.479 nan 8.360 nan 0.000 0.449 162 P HA -0.128 nan 4.420 nan 0.000 0.216 162 P C 1.360 178.651 177.300 -0.015 0.000 1.153 162 P CA 1.266 64.364 63.100 -0.003 0.000 0.848 162 P CB -0.006 31.692 31.700 -0.004 0.000 0.787 163 I N -0.010 120.551 120.570 -0.016 0.000 2.226 163 I HA -0.215 3.955 4.170 0.000 0.000 0.245 163 I C 2.625 178.706 176.117 -0.060 0.000 1.100 163 I CA 1.479 62.755 61.300 -0.039 0.000 1.374 163 I CB -1.017 36.967 38.000 -0.026 0.000 1.057 163 I HN -0.091 nan 8.210 nan 0.000 0.413 164 A N 1.315 124.132 122.820 -0.005 0.000 1.902 164 A HA -0.214 4.106 4.320 0.000 0.000 0.217 164 A C 2.071 179.654 177.584 -0.002 0.000 1.181 164 A CA 1.990 54.052 52.037 0.041 0.000 0.623 164 A CB -0.672 18.398 19.000 0.117 0.000 0.818 164 A HN 0.401 nan 8.150 nan 0.000 0.443 165 N N 0.510 119.210 118.700 0.000 0.000 2.120 165 N HA -0.093 4.647 4.740 0.000 0.000 0.188 165 N C 1.857 177.341 175.510 -0.044 0.000 1.024 165 N CA 1.602 54.649 53.050 -0.004 0.000 0.852 165 N CB -0.637 37.850 38.487 0.002 0.000 1.003 165 N HN 0.470 nan 8.380 nan 0.000 0.424 166 A N 0.698 123.477 122.820 -0.068 0.000 1.902 166 A HA -0.081 4.239 4.320 0.000 0.000 0.217 166 A C 2.128 179.625 177.584 -0.145 0.000 1.181 166 A CA 1.042 53.028 52.037 -0.086 0.000 0.623 166 A CB -0.623 18.329 19.000 -0.080 0.000 0.818 166 A HN 0.135 nan 8.150 nan 0.000 0.443 167 L N -0.219 120.844 121.223 -0.266 0.000 2.046 167 L HA -0.112 4.228 4.340 0.000 0.000 0.208 167 L C 2.384 179.028 176.870 -0.377 0.000 1.077 167 L CA 2.260 56.801 54.840 -0.499 0.000 0.747 167 L CB -0.672 40.721 42.059 -1.111 0.000 0.896 167 L HN 0.486 nan 8.230 nan 0.000 0.432 168 K N -0.613 119.669 120.400 -0.197 0.000 2.057 168 K HA -0.175 4.145 4.320 0.000 0.000 0.207 168 K C 1.949 178.564 176.600 0.024 0.000 1.049 168 K CA 1.186 57.496 56.287 0.038 0.000 0.931 168 K CB 0.120 32.686 32.500 0.110 0.000 0.714 168 K HN 0.223 nan 8.250 nan 0.000 0.440 169 E N 0.207 120.396 120.200 -0.018 0.000 2.077 169 E HA -0.124 4.226 4.350 0.000 0.000 0.193 169 E C 1.863 178.452 176.600 -0.018 0.000 0.989 169 E CA 1.635 58.026 56.400 -0.014 0.000 0.800 169 E CB -0.062 29.624 29.700 -0.024 0.000 0.746 169 E HN 0.434 nan 8.360 nan 0.000 0.452 170 S N -0.736 114.944 115.700 -0.033 0.000 2.540 170 S HA 0.027 4.497 4.470 0.000 0.000 0.218 170 S C 0.491 175.090 174.600 -0.002 0.000 0.977 170 S CA -0.603 57.579 58.200 -0.030 0.000 0.918 170 S CB -0.357 62.816 63.200 -0.045 0.000 0.806 170 S HN 0.161 nan 8.310 nan 0.000 0.496 171 Y N 3.141 123.373 120.300 -0.113 0.000 2.442 171 Y HA 0.507 5.057 4.550 -0.000 0.000 0.330 171 Y C -0.040 175.831 175.900 -0.048 0.000 1.129 171 Y CA -0.891 57.162 58.100 -0.079 0.000 1.365 171 Y CB 0.209 38.641 38.460 -0.046 0.000 1.233 171 Y HN 0.324 nan 8.280 nan 0.000 0.529 172 A N 5.735 128.108 122.820 -0.745 0.000 2.374 172 A HA 0.449 4.769 4.320 0.000 0.000 0.305 172 A C -0.818 176.300 177.584 -0.777 0.000 1.053 172 A CA -0.941 50.728 52.037 -0.614 0.000 0.726 172 A CB 0.824 19.660 19.000 -0.273 0.000 1.229 172 A HN 0.788 nan 8.150 nan 0.000 0.431 173 E N 1.699 121.573 120.200 -0.544 0.000 2.384 173 E HA 0.268 4.618 4.350 0.000 0.000 0.266 173 E C -0.070 176.454 176.600 -0.127 0.000 1.012 173 E CA 0.683 56.921 56.400 -0.269 0.000 0.901 173 E CB 0.046 29.691 29.700 -0.092 0.000 0.967 173 E HN 0.623 nan 8.360 nan 0.000 0.435 174 N N 1.026 119.706 118.700 -0.033 0.000 2.735 174 N HA -0.254 4.486 4.740 0.000 0.000 0.248 174 N C -0.997 174.514 175.510 0.000 0.000 1.083 174 N CA 0.839 53.881 53.050 -0.013 0.000 0.703 174 N CB -2.108 36.361 38.487 -0.030 0.000 1.005 174 N HN 0.468 nan 8.380 nan 0.000 0.550 175 A N -0.144 122.693 122.820 0.028 0.000 2.366 175 A HA 0.597 4.917 4.320 0.000 0.000 0.249 175 A C 1.018 178.684 177.584 0.136 0.000 1.084 175 A CA 0.205 52.268 52.037 0.043 0.000 0.794 175 A CB 0.336 19.346 19.000 0.017 0.000 1.034 175 A HN 0.758 nan 8.150 nan 0.000 0.491 176 S N 0.704 116.460 115.700 0.094 0.000 2.593 176 S HA 0.180 4.650 4.470 0.000 0.000 0.269 176 S C 1.049 175.747 174.600 0.163 0.000 1.334 176 S CA 0.120 58.395 58.200 0.125 0.000 1.015 176 S CB 0.453 63.689 63.200 0.060 0.000 0.912 176 S HN 1.337 nan 8.310 nan 0.000 0.541 177 L N 2.481 123.825 121.223 0.201 0.000 2.046 177 L HA -0.016 4.324 4.340 0.000 0.000 0.208 177 L C 2.415 179.259 176.870 -0.044 0.000 1.077 177 L CA 2.504 57.367 54.840 0.039 0.000 0.747 177 L CB -1.713 40.409 42.059 0.105 0.000 0.896 177 L HN 0.965 nan 8.230 nan 0.000 0.432 178 T N -0.834 113.721 114.554 0.001 0.000 2.746 178 T HA -0.158 4.192 4.350 0.000 0.000 0.267 178 T C 1.611 176.298 174.700 -0.023 0.000 1.039 178 T CA 1.472 63.563 62.100 -0.016 0.000 1.142 178 T CB -0.425 68.442 68.868 -0.002 0.000 0.866 178 T HN 0.410 nan 8.240 nan 0.000 0.444 179 D N 1.250 121.646 120.400 -0.008 0.000 2.117 179 D HA -0.006 4.634 4.640 0.000 0.000 0.198 179 D C 2.446 178.731 176.300 -0.025 0.000 0.982 179 D CA 1.245 55.237 54.000 -0.013 0.000 0.828 179 D CB -0.243 40.556 40.800 -0.002 0.000 0.967 179 D HN 0.403 nan 8.370 nan 0.000 0.464 180 A N 1.137 123.939 122.820 -0.031 0.000 1.902 180 A HA -0.149 4.171 4.320 0.000 0.000 0.217 180 A C 2.145 179.672 177.584 -0.094 0.000 1.181 180 A CA 0.970 52.973 52.037 -0.057 0.000 0.623 180 A CB -0.629 18.301 19.000 -0.116 0.000 0.818 180 A HN 0.255 nan 8.150 nan 0.000 0.443 181 L N 0.122 121.275 121.223 -0.117 0.000 2.046 181 L HA -0.098 4.242 4.340 0.000 0.000 0.208 181 L C 2.318 179.149 176.870 -0.064 0.000 1.077 181 L CA 2.448 57.228 54.840 -0.101 0.000 0.747 181 L CB -0.863 41.140 42.059 -0.095 0.000 0.896 181 L HN 0.475 nan 8.230 nan 0.000 0.432 182 R N -0.120 120.349 120.500 -0.051 0.000 2.081 182 R HA -0.142 4.198 4.340 0.000 0.000 0.235 182 R C 2.274 178.549 176.300 -0.041 0.000 1.131 182 R CA 2.118 58.195 56.100 -0.039 0.000 0.960 182 R CB -0.383 29.899 30.300 -0.031 0.000 0.856 182 R HN 0.552 nan 8.270 nan 0.000 0.436 183 I N 0.733 121.277 120.570 -0.043 0.000 2.226 183 I HA -0.203 3.967 4.170 0.000 0.000 0.245 183 I C 2.644 178.725 176.117 -0.061 0.000 1.100 183 I CA 1.240 62.513 61.300 -0.046 0.000 1.374 183 I CB -0.550 37.430 38.000 -0.034 0.000 1.057 183 I HN 0.237 nan 8.210 nan 0.000 0.413 184 A N 0.908 123.690 122.820 -0.064 0.000 1.902 184 A HA -0.122 4.198 4.320 0.000 0.000 0.217 184 A C 2.452 180.001 177.584 -0.058 0.000 1.181 184 A CA 1.725 53.718 52.037 -0.073 0.000 0.623 184 A CB -0.934 18.023 19.000 -0.072 0.000 0.818 184 A HN 0.249 nan 8.150 nan 0.000 0.443 185 V N -0.088 119.798 119.914 -0.047 0.000 2.343 185 V HA -0.238 3.882 4.120 0.000 0.000 0.247 185 V C 3.018 179.091 176.094 -0.035 0.000 1.051 185 V CA 1.862 64.142 62.300 -0.035 0.000 1.036 185 V CB -1.332 30.474 31.823 -0.028 0.000 0.654 185 V HN 0.606 nan 8.190 nan 0.000 0.451 186 A N 0.182 122.978 122.820 -0.040 0.000 1.902 186 A HA -0.099 4.221 4.320 0.000 0.000 0.217 186 A C 2.441 179.998 177.584 -0.045 0.000 1.181 186 A CA 2.031 54.045 52.037 -0.038 0.000 0.623 186 A CB -0.773 18.204 19.000 -0.039 0.000 0.818 186 A HN 0.571 nan 8.150 nan 0.000 0.443 187 A N -0.269 122.514 122.820 -0.061 0.000 1.933 187 A HA -0.051 4.269 4.320 0.000 0.000 0.218 187 A C 2.149 179.701 177.584 -0.053 0.000 1.175 187 A CA 1.485 53.478 52.037 -0.074 0.000 0.628 187 A CB -0.587 18.341 19.000 -0.120 0.000 0.814 187 A HN 0.480 nan 8.150 nan 0.000 0.444 188 L N -1.455 119.742 121.223 -0.043 0.000 2.083 188 L HA -0.186 4.154 4.340 0.000 0.000 0.209 188 L C 2.718 179.577 176.870 -0.019 0.000 1.083 188 L CA 1.561 56.385 54.840 -0.027 0.000 0.752 188 L CB -0.420 41.628 42.059 -0.020 0.000 0.899 188 L HN 0.382 nan 8.230 nan 0.000 0.433 189 R N 0.631 121.118 120.500 -0.021 0.000 2.113 189 R HA -0.145 4.195 4.340 0.000 0.000 0.244 189 R C 1.287 177.578 176.300 -0.014 0.000 1.142 189 R CA 1.312 57.403 56.100 -0.015 0.000 0.953 189 R CB -0.442 29.848 30.300 -0.017 0.000 0.860 189 R HN 0.387 nan 8.270 nan 0.000 0.438 204 G N -1.949 106.850 108.800 -0.002 0.000 2.818 204 G HA2 0.557 4.517 3.960 0.000 0.000 0.286 204 G HA3 0.557 4.517 3.960 0.000 0.000 0.286 204 G C 0.683 175.584 174.900 0.001 0.000 1.364 204 G CA 0.391 45.490 45.100 -0.002 0.000 0.938 204 G HN 0.505 nan 8.290 nan 0.000 0.490 205 V N 0.713 120.628 119.914 0.001 0.000 2.469 205 V HA -0.152 3.968 4.120 0.000 0.000 0.251 205 V C 3.033 179.131 176.094 0.007 0.000 1.064 205 V CA 2.830 65.132 62.300 0.004 0.000 1.066 205 V CB -0.480 31.345 31.823 0.003 0.000 0.667 205 V HN 0.835 nan 8.190 nan 0.000 0.461 206 A N -0.989 121.834 122.820 0.005 0.000 1.970 206 A HA -0.086 4.234 4.320 0.000 0.000 0.216 206 A C 2.214 179.802 177.584 0.008 0.000 1.170 206 A CA 1.683 53.723 52.037 0.006 0.000 0.645 206 A CB -0.220 18.782 19.000 0.003 0.000 0.816 206 A HN 0.530 nan 8.150 nan 0.000 0.447 207 S N -0.947 114.758 115.700 0.008 0.000 2.557 207 S HA 0.376 4.846 4.470 0.000 0.000 0.223 207 S C -0.208 174.401 174.600 0.015 0.000 0.969 207 S CA -0.232 57.974 58.200 0.010 0.000 0.927 207 S CB -0.034 63.170 63.200 0.007 0.000 0.806 207 S HN 0.245 nan 8.310 nan 0.000 0.489 208 L N 1.997 123.230 121.223 0.015 0.000 2.334 208 L HA 0.542 4.882 4.340 0.000 0.000 0.276 208 L C -0.260 176.628 176.870 0.029 0.000 1.014 208 L CA -0.584 54.268 54.840 0.019 0.000 0.815 208 L CB 1.588 43.654 42.059 0.011 0.000 1.268 208 L HN 0.026 nan 8.230 nan 0.000 0.428 209 E N 2.560 122.784 120.200 0.040 0.000 2.220 209 E HA 0.597 4.947 4.350 0.000 0.000 0.256 209 E C -1.826 174.812 176.600 0.063 0.000 0.881 209 E CA -0.368 56.066 56.400 0.057 0.000 0.766 209 E CB 1.702 31.447 29.700 0.074 0.000 1.187 209 E HN 0.384 nan 8.360 nan 0.000 0.419 210 V N 2.128 122.072 119.914 0.051 0.000 2.823 210 V HA 0.914 5.034 4.120 0.000 0.000 0.312 210 V C -0.614 175.494 176.094 0.024 0.000 1.072 210 V CA -0.547 61.780 62.300 0.045 0.000 0.937 210 V CB 1.751 33.578 31.823 0.008 0.000 1.013 210 V HN 0.800 nan 8.190 nan 0.000 0.430 211 A N 2.899 125.739 122.820 0.034 0.000 2.608 211 A HA 0.933 5.253 4.320 0.000 0.000 0.292 211 A C -1.217 176.361 177.584 -0.010 0.000 1.066 211 A CA -0.296 51.679 52.037 -0.103 0.000 0.676 211 A CB 1.958 20.793 19.000 -0.275 0.000 1.277 211 A HN 1.698 nan 8.150 nan 0.000 0.413 212 V N -1.459 118.377 119.914 -0.130 0.000 3.102 212 V HA 0.785 4.905 4.120 0.000 0.000 0.312 212 V C -0.657 175.472 176.094 0.058 0.000 1.135 212 V CA -0.888 61.426 62.300 0.022 0.000 1.022 212 V CB 1.886 33.735 31.823 0.043 0.000 1.056 212 V HN 0.817 nan 8.190 nan 0.000 0.436 213 L N 2.233 123.580 121.223 0.207 0.000 2.321 213 L HA 0.422 4.762 4.340 0.000 0.000 0.272 213 L C -0.402 176.575 176.870 0.180 0.000 1.050 213 L CA -0.190 54.799 54.840 0.250 0.000 0.893 213 L CB 0.766 43.012 42.059 0.311 0.000 1.272 213 L HN 0.812 nan 8.230 nan 0.000 0.435 214 D N 2.603 123.089 120.400 0.144 0.000 2.383 214 D HA 0.133 4.773 4.640 0.000 0.000 0.245 214 D C 1.089 177.450 176.300 0.101 0.000 1.263 214 D CA -0.018 54.054 54.000 0.119 0.000 0.936 214 D CB 1.640 42.503 40.800 0.104 0.000 1.053 214 D HN 0.533 nan 8.370 nan 0.000 0.507 215 A N 4.155 127.008 122.820 0.055 0.000 2.225 215 A HA -0.199 4.121 4.320 0.000 0.000 0.215 215 A C 1.831 179.459 177.584 0.074 0.000 1.164 215 A CA 0.836 52.901 52.037 0.047 0.000 0.710 215 A CB -0.375 18.614 19.000 -0.020 0.000 0.780 215 A HN 0.572 nan 8.150 nan 0.000 0.473 216 N N -0.549 118.203 118.700 0.086 0.000 2.336 216 N HA 0.008 4.748 4.740 0.000 0.000 0.189 216 N C 0.339 176.033 175.510 0.306 0.000 1.113 216 N CA -0.012 53.120 53.050 0.136 0.000 0.858 216 N CB 0.052 38.584 38.487 0.075 0.000 0.970 216 N HN 0.124 nan 8.380 nan 0.000 0.471 217 R N 0.896 121.543 120.500 0.245 0.000 2.441 217 R HA 0.174 4.514 4.340 0.000 0.000 0.284 217 R C -1.434 174.983 176.300 0.195 0.000 1.070 217 R CA -1.771 54.439 56.100 0.183 0.000 1.047 217 R CB 0.421 30.794 30.300 0.122 0.000 1.016 217 R HN 0.167 nan 8.270 nan 0.000 0.477 218 P HA -0.157 nan 4.420 nan 0.000 0.213 218 P C 0.788 178.037 177.300 -0.085 0.000 1.170 218 P CA 1.527 64.372 63.100 -0.424 0.000 0.898 218 P CB 0.555 31.999 31.700 -0.427 0.000 0.787 219 R N -1.186 119.302 120.500 -0.020 0.000 2.502 219 R HA 0.200 4.540 4.340 0.000 0.000 0.174 219 R C 0.854 177.192 176.300 0.064 0.000 1.201 219 R CA -0.116 56.006 56.100 0.037 0.000 1.151 219 R CB 0.509 30.808 30.300 -0.001 0.000 1.202 219 R HN -0.094 nan 8.270 nan 0.000 0.509 220 R N 1.282 121.809 120.500 0.045 0.000 2.351 220 R HA 0.202 4.542 4.340 0.000 0.000 0.321 220 R C 0.558 176.935 176.300 0.130 0.000 1.182 220 R CA 0.137 56.282 56.100 0.075 0.000 1.011 220 R CB 1.275 31.613 30.300 0.063 0.000 1.048 220 R HN 0.370 nan 8.270 nan 0.000 0.490 221 A N 4.287 127.203 122.820 0.160 0.000 2.015 221 A HA -0.133 4.187 4.320 0.000 0.000 0.219 221 A C 0.634 178.351 177.584 0.221 0.000 1.163 221 A CA 0.509 52.654 52.037 0.180 0.000 0.646 221 A CB -0.136 18.970 19.000 0.177 0.000 0.806 221 A HN 0.632 nan 8.150 nan 0.000 0.448 222 F N 1.417 121.436 119.950 0.114 0.000 2.543 222 F HA 0.392 4.919 4.527 -0.000 0.000 0.375 222 F C 0.539 176.403 175.800 0.106 0.000 1.075 222 F CA 0.227 58.304 58.000 0.128 0.000 1.225 222 F CB 0.347 39.414 39.000 0.113 0.000 1.099 222 F HN 0.114 nan 8.300 nan 0.000 0.561 223 R N 5.504 125.690 120.500 -0.524 0.000 2.564 223 R HA 0.384 4.724 4.340 0.000 0.000 0.284 223 R C -1.068 174.955 176.300 -0.461 0.000 1.031 223 R CA -1.026 54.887 56.100 -0.311 0.000 0.904 223 R CB 2.006 32.243 30.300 -0.105 0.000 1.199 223 R HN 0.593 nan 8.270 nan 0.000 0.443 224 R N 2.588 122.936 120.500 -0.253 0.000 2.254 224 R HA 0.373 4.713 4.340 0.000 0.000 0.318 224 R C -0.178 176.083 176.300 -0.066 0.000 1.031 224 R CA -0.373 55.639 56.100 -0.147 0.000 0.905 224 R CB 0.914 31.217 30.300 0.005 0.000 1.050 224 R HN 0.464 nan 8.270 nan 0.000 0.456 225 I N 2.666 123.203 120.570 -0.054 0.000 2.291 225 I HA 0.123 4.293 4.170 0.000 0.000 0.290 225 I C 0.553 176.666 176.117 -0.006 0.000 1.050 225 I CA -0.036 61.248 61.300 -0.026 0.000 1.245 225 I CB 1.276 39.257 38.000 -0.032 0.000 1.405 225 I HN 0.499 nan 8.210 nan 0.000 0.478 226 T N 3.588 118.144 114.554 0.002 0.000 2.916 226 T HA 0.680 5.030 4.350 0.000 0.000 0.292 226 T C 0.795 175.500 174.700 0.009 0.000 1.055 226 T CA 0.460 62.567 62.100 0.011 0.000 1.009 226 T CB 1.641 70.521 68.868 0.020 0.000 1.118 226 T HN 0.893 nan 8.240 nan 0.000 0.497 227 G N 2.717 111.523 108.800 0.011 0.000 2.698 227 G HA2 -0.352 3.608 3.960 0.000 0.000 0.337 227 G HA3 -0.352 3.608 3.960 0.000 0.000 0.337 227 G C 1.375 176.278 174.900 0.006 0.000 1.286 227 G CA 1.195 46.300 45.100 0.009 0.000 1.000 227 G HN 1.231 nan 8.290 nan 0.000 0.547 228 S N 0.731 116.434 115.700 0.006 0.000 2.370 228 S HA -0.004 4.466 4.470 0.000 0.000 0.226 228 S C 2.814 177.416 174.600 0.004 0.000 1.033 228 S CA 2.456 60.659 58.200 0.005 0.000 1.011 228 S CB -0.712 62.491 63.200 0.006 0.000 0.852 228 S HN 1.528 nan 8.310 nan 0.000 0.457 229 A N 1.515 124.337 122.820 0.004 0.000 1.902 229 A HA -0.054 4.266 4.320 0.000 0.000 0.217 229 A C 2.123 179.707 177.584 -0.001 0.000 1.181 229 A CA 1.422 53.461 52.037 0.003 0.000 0.623 229 A CB -0.704 18.298 19.000 0.004 0.000 0.818 229 A HN 0.411 nan 8.150 nan 0.000 0.443 230 L N -0.483 120.739 121.223 -0.001 0.000 2.046 230 L HA -0.145 4.195 4.340 0.000 0.000 0.208 230 L C 2.397 179.264 176.870 -0.005 0.000 1.077 230 L CA 2.633 57.470 54.840 -0.005 0.000 0.747 230 L CB -0.935 41.123 42.059 -0.002 0.000 0.896 230 L HN 0.486 nan 8.230 nan 0.000 0.432 231 Q N -0.364 119.435 119.800 -0.002 0.000 2.084 231 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 231 Q C 2.179 178.177 176.000 -0.003 0.000 0.978 231 Q CA 2.026 57.828 55.803 -0.002 0.000 0.844 231 Q CB -0.376 28.362 28.738 -0.000 0.000 0.898 231 Q HN 0.609 nan 8.270 nan 0.000 0.426 232 A N -0.013 122.806 122.820 -0.002 0.000 1.902 232 A HA -0.146 4.174 4.320 0.000 0.000 0.217 232 A C 2.049 179.630 177.584 -0.004 0.000 1.181 232 A CA 1.395 53.431 52.037 -0.002 0.000 0.623 232 A CB -0.756 18.245 19.000 0.001 0.000 0.818 232 A HN 0.453 nan 8.150 nan 0.000 0.443 233 L N -0.683 120.536 121.223 -0.007 0.000 2.083 233 L HA -0.185 4.155 4.340 0.000 0.000 0.209 233 L C 2.507 179.368 176.870 -0.015 0.000 1.083 233 L CA 1.003 55.836 54.840 -0.012 0.000 0.752 233 L CB -0.608 41.440 42.059 -0.018 0.000 0.899 233 L HN 0.377 nan 8.230 nan 0.000 0.433 234 L N -0.748 120.467 121.223 -0.014 0.000 2.046 234 L HA -0.100 4.240 4.340 0.000 0.000 0.208 234 L C 1.052 177.914 176.870 -0.012 0.000 1.077 234 L CA 0.693 55.524 54.840 -0.015 0.000 0.747 234 L CB -0.632 41.420 42.059 -0.012 0.000 0.896 234 L HN 0.174 nan 8.230 nan 0.000 0.432 235 V N 0.000 119.908 119.914 -0.009 0.000 2.409 235 V HA 0.000 4.120 4.120 0.000 0.000 0.244 235 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 235 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556