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 1s6r_1_A DATA FIRST_RESID 3 DATA SEQUENCE VSEKQLAEVV ANTVTPLMKA QSVPGMAVAV IYQGKPHYYT FGKADIAANK DATA SEQUENCE PVTPQTLFEL GSISKTFTGV LGGDAIARGE ISLDDPVTRY WPQLTGKQWQ DATA SEQUENCE GIRMLDLATY TAGGLPLQVP DEVTDNASLV RFYQNWQPQW KPGTTRLYAN DATA SEQUENCE ASIGLFGALA VKPSGMPYEQ AMTTRVLKPL KLDHTWINVP KAEEAHYAWG DATA SEQUENCE YRDGKAVRVS PGMLDAQAYG VKTNVQDMAN WVMANMAPEN VADASLKQGI DATA SEQUENCE ALAQSRYWRI GSMYQGLGWE MLNWPVEANT VVEGSDSKVA LAPLPVVEVN DATA SEQUENCE PPAPPVKASW VHKTGSTGGF GSYVAFIPEK QIGIVMLANT SYPNPARVEA DATA SEQUENCE AYHILEALQ 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.160 176.094 0.109 0.000 1.182 3 V CA 0.000 62.387 62.300 0.145 0.000 1.235 3 V CB 0.000 31.894 31.823 0.119 0.000 1.184 4 S N 0.948 116.672 115.700 0.039 0.000 3.587 4 S HA -0.333 4.157 4.470 0.033 0.000 0.337 4 S C 0.672 175.232 174.600 -0.068 0.000 1.119 4 S CA 1.855 60.039 58.200 -0.026 0.000 0.976 4 S CB -2.437 60.723 63.200 -0.067 0.000 0.922 4 S HN 0.844 nan 8.310 nan 0.000 0.503 5 E N 0.847 121.032 120.200 -0.025 0.000 2.150 5 E HA -0.055 4.315 4.350 0.033 0.000 0.193 5 E C 2.062 178.654 176.600 -0.014 0.000 0.985 5 E CA 1.141 57.517 56.400 -0.041 0.000 0.814 5 E CB -0.103 29.616 29.700 0.031 0.000 0.752 5 E HN 0.612 nan 8.360 nan 0.000 0.466 6 K N 0.735 121.133 120.400 -0.003 0.000 2.062 6 K HA -0.142 4.198 4.320 0.033 0.000 0.205 6 K C 1.950 178.538 176.600 -0.021 0.000 1.051 6 K CA 1.223 57.512 56.287 0.003 0.000 0.941 6 K CB 0.156 32.662 32.500 0.009 0.000 0.719 6 K HN 0.091 nan 8.250 nan 0.000 0.440 7 Q N 0.561 120.337 119.800 -0.041 0.000 2.187 7 Q HA -0.048 4.312 4.340 0.033 0.000 0.199 7 Q C 2.030 177.975 176.000 -0.091 0.000 0.957 7 Q CA 0.743 56.512 55.803 -0.057 0.000 0.857 7 Q CB -0.025 28.680 28.738 -0.056 0.000 0.929 7 Q HN 0.248 nan 8.270 nan 0.000 0.453 8 L N -0.115 121.033 121.223 -0.126 0.000 2.093 8 L HA -0.015 4.344 4.340 0.033 0.000 0.208 8 L C 1.891 178.678 176.870 -0.138 0.000 1.085 8 L CA 1.452 56.188 54.840 -0.173 0.000 0.755 8 L CB -0.235 41.661 42.059 -0.272 0.000 0.904 8 L HN 0.144 nan 8.230 nan 0.000 0.435 9 A N -1.191 121.578 122.820 -0.085 0.000 2.238 9 A HA -0.061 4.278 4.320 0.033 0.000 0.208 9 A C 2.050 179.512 177.584 -0.203 0.000 1.177 9 A CA 0.929 52.865 52.037 -0.170 0.000 0.804 9 A CB -0.419 18.648 19.000 0.112 0.000 0.823 9 A HN 0.631 nan 8.150 nan 0.000 0.482 10 E N -0.573 119.555 120.200 -0.120 0.000 2.251 10 E HA -0.020 4.349 4.350 0.033 0.000 0.194 10 E C 1.742 178.295 176.600 -0.078 0.000 0.964 10 E CA 0.797 57.150 56.400 -0.079 0.000 0.868 10 E CB 0.175 29.847 29.700 -0.046 0.000 0.828 10 E HN 0.389 nan 8.360 nan 0.000 0.481 11 V N 0.661 120.520 119.914 -0.091 0.000 2.295 11 V HA -0.266 3.873 4.120 0.033 0.000 0.246 11 V C 2.357 178.417 176.094 -0.056 0.000 1.049 11 V CA 1.552 63.818 62.300 -0.057 0.000 1.024 11 V CB -1.171 30.618 31.823 -0.057 0.000 0.648 11 V HN 0.110 nan 8.190 nan 0.000 0.447 12 V N 1.416 121.252 119.914 -0.131 0.000 2.218 12 V HA -0.362 3.778 4.120 0.033 0.000 0.251 12 V C 2.872 178.941 176.094 -0.040 0.000 1.057 12 V CA 2.738 64.961 62.300 -0.129 0.000 1.022 12 V CB -1.929 29.605 31.823 -0.482 0.000 0.645 12 V HN 0.557 nan 8.190 nan 0.000 0.451 13 A N 0.933 123.733 122.820 -0.034 0.000 1.869 13 A HA -0.342 3.997 4.320 0.033 0.000 0.218 13 A C 1.972 179.557 177.584 0.001 0.000 1.203 13 A CA 2.784 54.850 52.037 0.048 0.000 0.638 13 A CB -1.279 17.744 19.000 0.039 0.000 0.831 13 A HN 0.708 nan 8.150 nan 0.000 0.450 14 N N -1.261 117.436 118.700 -0.005 0.000 2.513 14 N HA -0.049 4.711 4.740 0.033 0.000 0.187 14 N C 1.202 176.722 175.510 0.017 0.000 1.056 14 N CA 1.556 54.608 53.050 0.004 0.000 0.907 14 N CB -0.057 38.433 38.487 0.004 0.000 0.954 14 N HN 0.560 nan 8.380 nan 0.000 0.445 15 T N -1.613 112.947 114.554 0.009 0.000 3.056 15 T HA 0.044 4.413 4.350 0.033 0.000 0.243 15 T C 1.955 176.630 174.700 -0.042 0.000 0.995 15 T CA 0.373 62.494 62.100 0.035 0.000 1.091 15 T CB 0.082 68.999 68.868 0.080 0.000 0.990 15 T HN 0.156 nan 8.240 nan 0.000 0.464 16 V N 0.185 120.022 119.914 -0.128 0.000 2.878 16 V HA 0.027 4.167 4.120 0.033 0.000 0.250 16 V C 2.234 178.170 176.094 -0.264 0.000 1.075 16 V CA 1.709 63.857 62.300 -0.253 0.000 1.096 16 V CB -1.112 30.400 31.823 -0.518 0.000 0.724 16 V HN 0.322 nan 8.190 nan 0.000 0.467 17 T N 1.921 116.357 114.554 -0.196 0.000 2.708 17 T HA -0.017 4.352 4.350 0.033 0.000 0.266 17 T C -0.019 174.629 174.700 -0.088 0.000 1.037 17 T CA 2.356 64.381 62.100 -0.124 0.000 1.146 17 T CB -1.034 67.810 68.868 -0.039 0.000 0.865 17 T HN 0.644 nan 8.240 nan 0.000 0.435 18 P HA 0.053 nan 4.420 nan 0.000 0.226 18 P C 1.627 178.890 177.300 -0.062 0.000 1.153 18 P CA 0.658 63.732 63.100 -0.042 0.000 0.777 18 P CB -0.043 31.650 31.700 -0.012 0.000 0.794 19 L N -0.964 120.203 121.223 -0.094 0.000 2.049 19 L HA -0.040 4.320 4.340 0.033 0.000 0.203 19 L C 2.779 179.538 176.870 -0.185 0.000 1.074 19 L CA 1.237 56.001 54.840 -0.127 0.000 0.749 19 L CB -0.602 41.377 42.059 -0.134 0.000 0.907 19 L HN -0.225 nan 8.230 nan 0.000 0.439 20 M N 0.127 119.607 119.600 -0.200 0.000 2.089 20 M HA -0.263 4.236 4.480 0.033 0.000 0.257 20 M C 2.077 178.294 176.300 -0.138 0.000 1.071 20 M CA 1.933 57.118 55.300 -0.191 0.000 1.096 20 M CB -0.754 31.751 32.600 -0.158 0.000 1.330 20 M HN 0.299 nan 8.290 nan 0.000 0.403 21 K N 0.283 120.623 120.400 -0.100 0.000 2.186 21 K HA 0.157 4.497 4.320 0.033 0.000 0.202 21 K C 2.022 178.582 176.600 -0.066 0.000 1.052 21 K CA 1.239 57.484 56.287 -0.070 0.000 0.965 21 K CB -0.543 31.929 32.500 -0.048 0.000 0.746 21 K HN 0.273 nan 8.250 nan 0.000 0.457 22 A N 1.935 124.714 122.820 -0.070 0.000 2.070 22 A HA -0.128 4.212 4.320 0.033 0.000 0.220 22 A C 1.703 179.253 177.584 -0.057 0.000 1.159 22 A CA 1.161 53.168 52.037 -0.051 0.000 0.656 22 A CB -0.099 18.877 19.000 -0.040 0.000 0.800 22 A HN 0.318 nan 8.150 nan 0.000 0.453 23 Q N -1.411 118.330 119.800 -0.099 0.000 2.149 23 Q HA 0.216 4.575 4.340 0.033 0.000 0.221 23 Q C -0.236 175.705 176.000 -0.098 0.000 0.807 23 Q CA 0.407 56.149 55.803 -0.101 0.000 1.000 23 Q CB 0.659 29.282 28.738 -0.191 0.000 1.157 23 Q HN 0.465 nan 8.270 nan 0.000 0.487 24 S N 0.525 116.171 115.700 -0.091 0.000 3.797 24 S HA -0.099 4.391 4.470 0.033 0.000 0.374 24 S C 0.033 174.577 174.600 -0.093 0.000 0.970 24 S CA 0.294 58.448 58.200 -0.077 0.000 1.177 24 S CB -1.548 61.622 63.200 -0.049 0.000 0.891 24 S HN 0.257 nan 8.310 nan 0.000 0.491 25 V N 1.230 121.068 119.914 -0.126 0.000 2.432 25 V HA 0.229 4.368 4.120 0.033 0.000 0.275 25 V C -0.865 175.190 176.094 -0.065 0.000 1.043 25 V CA -1.554 60.677 62.300 -0.114 0.000 0.925 25 V CB 1.035 32.740 31.823 -0.197 0.000 0.985 25 V HN 0.198 nan 8.190 nan 0.000 0.466 26 P HA 0.143 nan 4.420 nan 0.000 0.214 26 P C 0.587 177.907 177.300 0.033 0.000 1.162 26 P CA 0.877 63.936 63.100 -0.068 0.000 0.871 26 P CB 0.318 31.910 31.700 -0.180 0.000 0.783 27 G N -0.808 108.068 108.800 0.127 0.000 2.719 27 G HA2 0.651 4.631 3.960 0.033 0.000 0.298 27 G HA3 0.651 4.631 3.960 0.033 0.000 0.298 27 G C -1.617 173.498 174.900 0.359 0.000 1.433 27 G CA -0.296 44.950 45.100 0.243 0.000 1.034 27 G HN -0.035 nan 8.290 nan 0.000 0.517 28 M N 1.281 121.108 119.600 0.378 0.000 2.572 28 M HA 0.754 5.253 4.480 0.033 0.000 0.299 28 M C -1.041 175.559 176.300 0.500 0.000 1.205 28 M CA -0.913 54.604 55.300 0.360 0.000 0.876 28 M CB 2.568 35.251 32.600 0.137 0.000 1.728 28 M HN 0.716 nan 8.290 nan 0.000 0.458 29 A N 2.929 125.910 122.820 0.269 0.000 2.381 29 A HA 0.755 5.095 4.320 0.033 0.000 0.299 29 A C -1.631 176.091 177.584 0.229 0.000 1.049 29 A CA -0.561 51.628 52.037 0.252 0.000 0.715 29 A CB 1.430 20.495 19.000 0.108 0.000 1.222 29 A HN 0.557 nan 8.150 nan 0.000 0.428 30 V N 0.916 121.061 119.914 0.386 0.000 2.680 30 V HA 0.853 4.993 4.120 0.033 0.000 0.309 30 V C 0.244 176.542 176.094 0.341 0.000 1.052 30 V CA -0.294 62.228 62.300 0.371 0.000 0.908 30 V CB 1.817 33.946 31.823 0.510 0.000 1.001 30 V HN 1.408 nan 8.190 nan 0.000 0.431 31 A N 3.694 126.676 122.820 0.270 0.000 2.353 31 A HA 0.849 5.189 4.320 0.033 0.000 0.299 31 A C -1.086 176.592 177.584 0.157 0.000 1.089 31 A CA -0.489 51.677 52.037 0.215 0.000 0.736 31 A CB 1.531 20.675 19.000 0.239 0.000 1.195 31 A HN 0.660 nan 8.150 nan 0.000 0.447 32 V N 3.067 123.064 119.914 0.139 0.000 2.555 32 V HA 0.432 4.572 4.120 0.033 0.000 0.302 32 V C -0.630 175.533 176.094 0.115 0.000 1.038 32 V CA -0.377 62.010 62.300 0.144 0.000 0.887 32 V CB 1.701 33.644 31.823 0.201 0.000 0.991 32 V HN 0.805 nan 8.190 nan 0.000 0.434 33 I N 5.527 126.144 120.570 0.079 0.000 2.377 33 I HA 0.381 4.571 4.170 0.033 0.000 0.282 33 I C -1.133 175.052 176.117 0.113 0.000 1.091 33 I CA -0.391 60.935 61.300 0.044 0.000 1.207 33 I CB 0.077 38.040 38.000 -0.062 0.000 1.429 33 I HN 0.605 nan 8.210 nan 0.000 0.491 34 Y N 6.646 126.987 120.300 0.068 0.000 2.356 34 Y HA 0.455 5.022 4.550 0.028 0.000 0.334 34 Y C 0.042 175.975 175.900 0.056 0.000 0.958 34 Y CA -0.402 57.721 58.100 0.038 0.000 1.196 34 Y CB 0.610 39.074 38.460 0.006 0.000 1.137 34 Y HN 0.582 nan 8.280 nan 0.000 0.485 35 Q N 3.850 123.379 119.800 -0.451 0.000 2.488 35 Q HA -0.160 4.200 4.340 0.033 0.000 0.279 35 Q C 0.849 176.745 176.000 -0.174 0.000 1.174 35 Q CA 1.008 56.589 55.803 -0.370 0.000 0.888 35 Q CB -2.076 26.437 28.738 -0.375 0.000 1.254 35 Q HN 1.457 nan 8.270 nan 0.000 0.475 36 G N -0.214 108.499 108.800 -0.144 0.000 2.283 36 G HA2 -0.325 3.655 3.960 0.033 0.000 0.280 36 G HA3 -0.325 3.655 3.960 0.033 0.000 0.280 36 G C -0.056 174.776 174.900 -0.113 0.000 1.029 36 G CA 1.097 46.123 45.100 -0.122 0.000 0.840 36 G HN 0.237 nan 8.290 nan 0.000 0.505 37 K N 0.412 120.752 120.400 -0.100 0.000 2.601 37 K HA 0.498 4.838 4.320 0.033 0.000 0.249 37 K C -2.547 173.870 176.600 -0.305 0.000 0.966 37 K CA -1.836 54.341 56.287 -0.184 0.000 0.827 37 K CB 3.001 35.399 32.500 -0.170 0.000 1.178 37 K HN -0.004 nan 8.250 nan 0.000 0.437 38 P HA 0.129 nan 4.420 nan 0.000 0.276 38 P C -1.078 175.688 177.300 -0.889 0.000 1.253 38 P CA -0.326 62.464 63.100 -0.516 0.000 0.766 38 P CB 0.523 31.914 31.700 -0.514 0.000 0.845 39 H N 2.576 121.341 119.070 -0.509 0.000 2.638 39 H HA 0.341 4.910 4.556 0.021 0.000 0.303 39 H C -0.264 174.660 175.328 -0.674 0.000 1.034 39 H CA -0.206 55.510 56.048 -0.554 0.000 1.225 39 H CB 0.040 29.646 29.762 -0.259 0.000 1.394 39 H HN 0.328 nan 8.280 nan 0.000 0.477 40 Y N 2.257 122.353 120.300 -0.340 0.000 2.299 40 Y HA 0.338 4.907 4.550 0.031 0.000 0.326 40 Y C -0.498 175.052 175.900 -0.584 0.000 1.164 40 Y CA -0.679 57.245 58.100 -0.294 0.000 1.234 40 Y CB 0.525 38.889 38.460 -0.161 0.000 1.219 40 Y HN 0.513 nan 8.280 nan 0.000 0.497 41 Y N 0.162 120.536 120.300 0.122 0.000 2.396 41 Y HA 0.461 5.023 4.550 0.019 0.000 0.332 41 Y C -0.168 175.532 175.900 -0.333 0.000 1.034 41 Y CA -1.055 56.958 58.100 -0.146 0.000 1.057 41 Y CB 2.127 40.506 38.460 -0.136 0.000 1.220 41 Y HN 0.480 nan 8.280 nan 0.000 0.440 42 T N 4.653 118.987 114.554 -0.366 0.000 2.855 42 T HA 0.794 5.164 4.350 0.033 0.000 0.281 42 T C -1.267 173.158 174.700 -0.458 0.000 1.007 42 T CA -0.516 61.446 62.100 -0.231 0.000 1.009 42 T CB 0.493 69.343 68.868 -0.030 0.000 0.983 42 T HN 0.333 nan 8.240 nan 0.000 0.455 43 F N 0.044 120.088 119.950 0.156 0.000 2.645 43 F HA 0.701 5.250 4.527 0.038 0.000 0.310 43 F C 0.832 176.702 175.800 0.117 0.000 1.102 43 F CA -0.736 57.336 58.000 0.120 0.000 0.952 43 F CB 0.726 39.785 39.000 0.099 0.000 1.326 43 F HN 0.909 nan 8.300 nan 0.000 0.456 44 G N 1.552 110.518 108.800 0.277 0.000 2.601 44 G HA2 -0.129 3.851 3.960 0.033 0.000 0.261 44 G HA3 -0.129 3.851 3.960 0.033 0.000 0.261 44 G C -1.223 173.766 174.900 0.147 0.000 1.289 44 G CA -0.532 44.672 45.100 0.173 0.000 0.920 44 G HN 0.719 nan 8.290 nan 0.000 0.571 45 K N 0.051 120.517 120.400 0.111 0.000 2.324 45 K HA 0.678 5.017 4.320 0.033 0.000 0.253 45 K C 1.042 177.718 176.600 0.127 0.000 0.932 45 K CA -0.298 56.049 56.287 0.100 0.000 0.799 45 K CB 2.026 34.556 32.500 0.049 0.000 1.154 45 K HN 0.816 nan 8.250 nan 0.000 0.425 46 A N 1.581 124.480 122.820 0.132 0.000 1.898 46 A HA -0.107 4.233 4.320 0.033 0.000 0.216 46 A C 0.394 178.103 177.584 0.209 0.000 1.181 46 A CA 1.601 53.709 52.037 0.119 0.000 0.620 46 A CB -0.046 18.997 19.000 0.072 0.000 0.819 46 A HN 0.724 nan 8.150 nan 0.000 0.442 47 D N -1.006 119.512 120.400 0.196 0.000 2.479 47 D HA 0.227 4.887 4.640 0.033 0.000 0.246 47 D C 0.708 177.090 176.300 0.138 0.000 1.336 47 D CA -0.500 53.658 54.000 0.263 0.000 0.967 47 D CB 0.891 41.875 40.800 0.305 0.000 1.275 47 D HN 0.143 nan 8.370 nan 0.000 0.577 48 I N 1.926 122.535 120.570 0.065 0.000 2.617 48 I HA 0.035 4.225 4.170 0.033 0.000 0.256 48 I C 1.431 177.551 176.117 0.005 0.000 1.167 48 I CA 1.052 62.347 61.300 -0.009 0.000 1.469 48 I CB -0.746 37.189 38.000 -0.108 0.000 1.098 48 I HN 0.273 nan 8.210 nan 0.000 0.436 49 A N 1.356 124.192 122.820 0.028 0.000 2.024 49 A HA 0.119 4.459 4.320 0.033 0.000 0.220 49 A C 2.166 179.764 177.584 0.024 0.000 1.164 49 A CA 1.800 53.842 52.037 0.007 0.000 0.643 49 A CB -0.624 18.363 19.000 -0.022 0.000 0.806 49 A HN 0.674 nan 8.150 nan 0.000 0.451 50 A N -2.141 120.713 122.820 0.057 0.000 2.545 50 A HA 0.439 4.778 4.320 0.033 0.000 0.263 50 A C 0.609 178.226 177.584 0.055 0.000 1.202 50 A CA 0.483 52.556 52.037 0.059 0.000 0.959 50 A CB -0.203 18.850 19.000 0.089 0.000 1.124 50 A HN 0.483 nan 8.150 nan 0.000 0.543 51 N N -0.402 118.327 118.700 0.047 0.000 2.740 51 N HA -0.162 4.597 4.740 0.033 0.000 0.248 51 N C -0.607 174.935 175.510 0.054 0.000 1.062 51 N CA 1.059 54.134 53.050 0.041 0.000 0.704 51 N CB -1.359 37.146 38.487 0.029 0.000 0.968 51 N HN 0.559 nan 8.380 nan 0.000 0.547 52 K N 0.701 121.145 120.400 0.074 0.000 2.211 52 K HA 0.431 4.771 4.320 0.033 0.000 0.275 52 K C -2.155 174.495 176.600 0.083 0.000 1.024 52 K CA -1.741 54.595 56.287 0.081 0.000 0.887 52 K CB 1.316 33.877 32.500 0.101 0.000 1.084 52 K HN 0.110 nan 8.250 nan 0.000 0.463 53 P HA 0.164 nan 4.420 nan 0.000 0.284 53 P C -0.609 176.754 177.300 0.105 0.000 1.292 53 P CA -0.604 62.549 63.100 0.087 0.000 0.800 53 P CB 0.728 32.471 31.700 0.070 0.000 1.188 54 V N -0.367 119.632 119.914 0.143 0.000 2.953 54 V HA 0.472 4.611 4.120 0.033 0.000 0.304 54 V C 0.748 176.924 176.094 0.137 0.000 1.073 54 V CA 0.566 62.983 62.300 0.195 0.000 1.064 54 V CB 0.832 32.854 31.823 0.332 0.000 1.047 54 V HN 0.680 nan 8.190 nan 0.000 0.478 55 T N 3.232 117.870 114.554 0.140 0.000 2.885 55 T HA 0.344 4.713 4.350 0.033 0.000 0.322 55 T C -2.338 172.375 174.700 0.022 0.000 1.387 55 T CA -0.636 61.489 62.100 0.042 0.000 1.041 55 T CB 2.103 70.957 68.868 -0.023 0.000 1.287 55 T HN 0.411 nan 8.240 nan 0.000 0.491 56 P HA -0.095 nan 4.420 nan 0.000 0.218 56 P C 1.269 178.466 177.300 -0.172 0.000 1.146 56 P CA 0.992 63.982 63.100 -0.182 0.000 0.813 56 P CB 0.331 31.817 31.700 -0.356 0.000 0.778 57 Q N -1.486 118.190 119.800 -0.207 0.000 2.424 57 Q HA 0.058 4.418 4.340 0.033 0.000 0.204 57 Q C 0.281 176.169 176.000 -0.186 0.000 0.933 57 Q CA 0.586 56.208 55.803 -0.301 0.000 0.929 57 Q CB -0.674 27.728 28.738 -0.560 0.000 1.037 57 Q HN 0.188 nan 8.270 nan 0.000 0.511 58 T N 1.751 116.276 114.554 -0.049 0.000 2.871 58 T HA 0.111 4.480 4.350 0.033 0.000 0.296 58 T C 0.290 175.108 174.700 0.197 0.000 0.998 58 T CA 0.242 62.386 62.100 0.074 0.000 1.162 58 T CB 0.184 69.127 68.868 0.126 0.000 0.947 58 T HN 0.099 nan 8.240 nan 0.000 0.536 59 L N 4.660 125.966 121.223 0.139 0.000 2.264 59 L HA 0.488 4.848 4.340 0.033 0.000 0.289 59 L C -0.385 176.513 176.870 0.047 0.000 1.044 59 L CA -0.620 54.301 54.840 0.135 0.000 0.807 59 L CB 0.420 42.486 42.059 0.011 0.000 1.192 59 L HN 0.519 nan 8.230 nan 0.000 0.425 60 F N 0.933 120.943 119.950 0.100 0.000 2.483 60 F HA 0.367 4.913 4.527 0.032 0.000 0.329 60 F C 0.660 176.213 175.800 -0.411 0.000 1.064 60 F CA -0.774 57.268 58.000 0.069 0.000 0.986 60 F CB 1.220 40.392 39.000 0.286 0.000 1.218 60 F HN 0.394 nan 8.300 nan 0.000 0.484 61 E N 1.053 120.639 120.200 -1.024 0.000 2.289 61 E HA 0.156 4.525 4.350 0.033 0.000 0.278 61 E C 0.190 176.711 176.600 -0.131 0.000 1.032 61 E CA -0.237 55.764 56.400 -0.666 0.000 0.854 61 E CB 0.968 30.106 29.700 -0.937 0.000 1.046 61 E HN 0.460 nan 8.360 nan 0.000 0.409 62 L N 3.076 124.275 121.223 -0.039 0.000 2.375 62 L HA 0.199 4.559 4.340 0.033 0.000 0.215 62 L C 1.100 178.041 176.870 0.118 0.000 1.108 62 L CA 1.774 56.653 54.840 0.065 0.000 0.830 62 L CB -0.834 41.241 42.059 0.027 0.000 0.959 62 L HN 0.876 nan 8.230 nan 0.000 0.457 63 G N -0.811 108.064 108.800 0.126 0.000 2.527 63 G HA2 -0.350 3.629 3.960 0.033 0.000 0.268 63 G HA3 -0.350 3.629 3.960 0.033 0.000 0.268 63 G C 0.749 175.777 174.900 0.213 0.000 1.175 63 G CA 0.236 45.444 45.100 0.179 0.000 0.962 63 G HN 0.194 nan 8.290 nan 0.000 0.560 64 S N 0.738 116.565 115.700 0.211 0.000 2.650 64 S HA 0.231 4.721 4.470 0.033 0.000 0.219 64 S C 2.047 176.756 174.600 0.181 0.000 0.960 64 S CA 0.722 59.063 58.200 0.234 0.000 0.925 64 S CB -0.113 63.276 63.200 0.315 0.000 0.775 64 S HN 0.479 nan 8.310 nan 0.000 0.525 65 I N 1.452 122.114 120.570 0.153 0.000 2.830 65 I HA -0.096 4.094 4.170 0.033 0.000 0.263 65 I C 1.772 177.994 176.117 0.176 0.000 1.230 65 I CA 0.512 61.887 61.300 0.124 0.000 1.480 65 I CB -0.453 37.636 38.000 0.148 0.000 1.095 65 I HN 0.245 nan 8.210 nan 0.000 0.455 66 S N 1.059 116.866 115.700 0.178 0.000 2.419 66 S HA -0.154 4.336 4.470 0.033 0.000 0.233 66 S C 1.820 176.561 174.600 0.235 0.000 1.016 66 S CA 0.971 59.287 58.200 0.194 0.000 0.974 66 S CB -0.268 62.964 63.200 0.052 0.000 0.786 66 S HN 0.470 nan 8.310 nan 0.000 0.492 67 K N 1.118 121.616 120.400 0.164 0.000 2.281 67 K HA -0.122 4.218 4.320 0.033 0.000 0.203 67 K C 2.494 179.131 176.600 0.061 0.000 1.046 67 K CA 1.614 57.984 56.287 0.140 0.000 0.938 67 K CB -0.576 32.028 32.500 0.174 0.000 0.737 67 K HN 0.688 nan 8.250 nan 0.000 0.458 68 T N -1.471 113.048 114.554 -0.058 0.000 2.904 68 T HA -0.086 4.284 4.350 0.033 0.000 0.267 68 T C 1.775 176.479 174.700 0.007 0.000 1.059 68 T CA 0.704 62.621 62.100 -0.304 0.000 1.137 68 T CB -0.348 68.116 68.868 -0.674 0.000 0.879 68 T HN 0.055 nan 8.240 nan 0.000 0.467 69 F N 2.240 122.210 119.950 0.034 0.000 2.186 69 F HA 0.034 4.580 4.527 0.032 0.000 0.299 69 F C 2.975 178.828 175.800 0.089 0.000 1.090 69 F CA 1.316 59.309 58.000 -0.011 0.000 1.307 69 F CB -1.003 37.858 39.000 -0.232 0.000 1.019 69 F HN 0.149 nan 8.300 nan 0.000 0.489 70 T N -0.502 114.237 114.554 0.309 0.000 2.652 70 T HA -0.199 4.171 4.350 0.033 0.000 0.267 70 T C 2.389 177.266 174.700 0.296 0.000 1.039 70 T CA 1.557 63.843 62.100 0.310 0.000 1.153 70 T CB -1.205 67.842 68.868 0.299 0.000 0.863 70 T HN 0.441 nan 8.240 nan 0.000 0.428 71 G N 0.695 109.652 108.800 0.261 0.000 2.450 71 G HA2 -0.143 3.836 3.960 0.033 0.000 0.220 71 G HA3 -0.143 3.836 3.960 0.033 0.000 0.220 71 G C 1.603 176.669 174.900 0.277 0.000 1.130 71 G CA 1.017 46.275 45.100 0.263 0.000 0.760 71 G HN 0.486 nan 8.290 nan 0.000 0.557 72 V N 0.182 120.262 119.914 0.276 0.000 2.725 72 V HA 0.061 4.201 4.120 0.033 0.000 0.247 72 V C 2.478 178.684 176.094 0.187 0.000 1.058 72 V CA 0.772 63.231 62.300 0.266 0.000 1.080 72 V CB -0.145 31.895 31.823 0.362 0.000 0.713 72 V HN 0.294 nan 8.190 nan 0.000 0.465 73 L N 2.161 123.479 121.223 0.158 0.000 1.989 73 L HA -0.075 4.284 4.340 0.033 0.000 0.211 73 L C 2.354 179.246 176.870 0.036 0.000 1.071 73 L CA 2.627 57.497 54.840 0.050 0.000 0.749 73 L CB -1.494 40.543 42.059 -0.038 0.000 0.890 73 L HN 0.287 nan 8.230 nan 0.000 0.431 74 G N -1.429 107.425 108.800 0.090 0.000 2.418 74 G HA2 -0.188 3.792 3.960 0.033 0.000 0.217 74 G HA3 -0.188 3.792 3.960 0.033 0.000 0.217 74 G C 1.500 176.484 174.900 0.140 0.000 1.158 74 G CA 0.647 45.790 45.100 0.072 0.000 0.771 74 G HN 0.628 nan 8.290 nan 0.000 0.545 75 G N 0.750 109.662 108.800 0.187 0.000 2.404 75 G HA2 -0.239 3.740 3.960 0.033 0.000 0.215 75 G HA3 -0.239 3.740 3.960 0.033 0.000 0.215 75 G C 1.522 176.486 174.900 0.106 0.000 1.174 75 G CA 1.311 46.509 45.100 0.164 0.000 0.780 75 G HN 0.474 nan 8.290 nan 0.000 0.537 76 D N 1.343 121.795 120.400 0.087 0.000 2.221 76 D HA -0.064 4.595 4.640 0.033 0.000 0.204 76 D C 2.539 178.855 176.300 0.028 0.000 0.982 76 D CA 1.229 55.261 54.000 0.054 0.000 0.857 76 D CB -0.157 40.671 40.800 0.046 0.000 0.934 76 D HN 0.262 nan 8.370 nan 0.000 0.475 77 A N 0.802 123.630 122.820 0.013 0.000 1.898 77 A HA -0.049 4.291 4.320 0.033 0.000 0.216 77 A C 2.508 180.093 177.584 0.003 0.000 1.181 77 A CA 0.750 52.775 52.037 -0.019 0.000 0.620 77 A CB -0.634 18.322 19.000 -0.074 0.000 0.819 77 A HN 0.313 nan 8.150 nan 0.000 0.442 78 I N -0.060 120.532 120.570 0.037 0.000 2.226 78 I HA -0.300 3.890 4.170 0.033 0.000 0.245 78 I C 2.972 179.119 176.117 0.051 0.000 1.100 78 I CA 0.937 62.272 61.300 0.059 0.000 1.374 78 I CB -0.326 37.734 38.000 0.101 0.000 1.057 78 I HN 0.364 nan 8.210 nan 0.000 0.413 79 A N 1.170 124.020 122.820 0.049 0.000 1.903 79 A HA -0.284 4.056 4.320 0.033 0.000 0.219 79 A C 2.281 179.881 177.584 0.026 0.000 1.191 79 A CA 2.102 54.162 52.037 0.038 0.000 0.638 79 A CB -0.704 18.317 19.000 0.035 0.000 0.823 79 A HN 0.397 nan 8.150 nan 0.000 0.451 80 R N -1.360 119.151 120.500 0.018 0.000 2.307 80 R HA 0.238 4.597 4.340 0.033 0.000 0.199 80 R C 1.310 177.620 176.300 0.018 0.000 1.000 80 R CA 0.597 56.704 56.100 0.012 0.000 1.023 80 R CB -0.297 30.003 30.300 0.001 0.000 0.908 80 R HN 0.808 nan 8.270 nan 0.000 0.473 81 G N 0.965 109.781 108.800 0.027 0.000 2.176 81 G HA2 -0.330 3.650 3.960 0.033 0.000 0.252 81 G HA3 -0.330 3.650 3.960 0.033 0.000 0.252 81 G C 0.489 175.413 174.900 0.040 0.000 1.024 81 G CA 0.570 45.692 45.100 0.038 0.000 0.755 81 G HN 0.453 nan 8.290 nan 0.000 0.507 82 E N -1.112 119.102 120.200 0.023 0.000 2.046 82 E HA 0.214 4.584 4.350 0.033 0.000 0.190 82 E C 1.044 177.671 176.600 0.045 0.000 0.982 82 E CA 0.715 57.125 56.400 0.017 0.000 0.800 82 E CB 0.284 29.965 29.700 -0.032 0.000 0.756 82 E HN 0.598 nan 8.360 nan 0.000 0.449 83 I N -0.635 119.940 120.570 0.009 0.000 2.693 83 I HA 0.161 4.350 4.170 0.033 0.000 0.303 83 I C -0.578 175.605 176.117 0.111 0.000 1.025 83 I CA -0.411 60.903 61.300 0.023 0.000 1.086 83 I CB 2.226 40.112 38.000 -0.190 0.000 1.268 83 I HN -0.169 nan 8.210 nan 0.000 0.440 84 S N 4.188 120.003 115.700 0.191 0.000 2.542 84 S HA 0.392 4.882 4.470 0.033 0.000 0.293 84 S C 0.381 175.088 174.600 0.179 0.000 1.089 84 S CA -0.565 57.730 58.200 0.159 0.000 0.961 84 S CB 1.119 64.402 63.200 0.138 0.000 1.062 84 S HN 0.514 nan 8.310 nan 0.000 0.483 85 L N 2.594 123.904 121.223 0.144 0.000 2.549 85 L HA 0.113 4.473 4.340 0.033 0.000 0.230 85 L C 0.919 177.860 176.870 0.118 0.000 1.162 85 L CA 1.613 56.524 54.840 0.118 0.000 0.834 85 L CB -0.947 41.158 42.059 0.076 0.000 0.947 85 L HN 0.792 nan 8.230 nan 0.000 0.452 86 D N -2.832 117.647 120.400 0.132 0.000 2.520 86 D HA 0.066 4.725 4.640 0.033 0.000 0.223 86 D C 0.015 176.393 176.300 0.130 0.000 1.186 86 D CA -0.302 53.771 54.000 0.121 0.000 0.821 86 D CB 0.501 41.356 40.800 0.092 0.000 1.072 86 D HN 0.167 nan 8.370 nan 0.000 0.518 87 D N 3.503 124.002 120.400 0.164 0.000 2.423 87 D HA 0.098 4.758 4.640 0.033 0.000 0.238 87 D C -2.006 174.369 176.300 0.125 0.000 1.142 87 D CA -0.730 53.343 54.000 0.122 0.000 0.884 87 D CB 1.117 41.991 40.800 0.124 0.000 1.199 87 D HN 0.062 nan 8.370 nan 0.000 0.438 88 P HA -0.035 nan 4.420 nan 0.000 0.268 88 P C 1.177 178.533 177.300 0.094 0.000 1.205 88 P CA -0.289 62.866 63.100 0.092 0.000 0.771 88 P CB 0.901 32.634 31.700 0.055 0.000 0.858 89 V N 2.514 122.534 119.914 0.176 0.000 2.317 89 V HA -0.281 3.859 4.120 0.033 0.000 0.251 89 V C 2.698 178.849 176.094 0.095 0.000 1.065 89 V CA 2.732 65.147 62.300 0.193 0.000 1.049 89 V CB -1.931 30.004 31.823 0.187 0.000 0.651 89 V HN 0.638 nan 8.190 nan 0.000 0.450 90 T N -0.590 113.980 114.554 0.027 0.000 2.792 90 T HA -0.327 4.043 4.350 0.033 0.000 0.268 90 T C 2.041 176.701 174.700 -0.067 0.000 1.059 90 T CA 2.249 64.327 62.100 -0.037 0.000 1.136 90 T CB -0.340 68.520 68.868 -0.013 0.000 0.846 90 T HN 0.627 nan 8.240 nan 0.000 0.489 91 R N -1.077 119.328 120.500 -0.159 0.000 2.115 91 R HA -0.041 4.319 4.340 0.033 0.000 0.226 91 R C 1.210 177.300 176.300 -0.350 0.000 1.100 91 R CA 1.366 57.263 56.100 -0.339 0.000 0.980 91 R CB -0.167 29.771 30.300 -0.602 0.000 0.875 91 R HN 0.475 nan 8.270 nan 0.000 0.445 92 Y N -2.278 118.061 120.300 0.065 0.000 2.485 92 Y HA 0.216 4.785 4.550 0.033 0.000 0.260 92 Y C -0.456 175.532 175.900 0.147 0.000 1.173 92 Y CA -0.569 57.567 58.100 0.061 0.000 1.252 92 Y CB 0.550 39.019 38.460 0.015 0.000 1.123 92 Y HN 0.146 nan 8.280 nan 0.000 0.524 93 W N 2.686 123.980 121.300 -0.010 0.000 1.729 93 W HA 0.316 4.996 4.660 0.033 0.000 0.307 93 W C -2.724 173.732 176.519 -0.104 0.000 1.029 93 W CA -2.667 54.638 57.345 -0.067 0.000 0.917 93 W CB 0.675 30.066 29.460 -0.116 0.000 0.861 93 W HN -0.224 nan 8.180 nan 0.000 0.277 94 P HA -0.112 nan 4.420 nan 0.000 0.242 94 P C 1.034 178.202 177.300 -0.221 0.000 1.197 94 P CA 1.108 64.146 63.100 -0.103 0.000 0.765 94 P CB 0.565 32.244 31.700 -0.034 0.000 0.936 95 Q N -0.109 119.451 119.800 -0.401 0.000 2.083 95 Q HA -0.007 4.352 4.340 0.033 0.000 0.198 95 Q C 0.746 176.425 176.000 -0.535 0.000 0.969 95 Q CA 0.646 56.187 55.803 -0.438 0.000 0.838 95 Q CB -1.170 27.294 28.738 -0.457 0.000 0.900 95 Q HN 0.150 nan 8.270 nan 0.000 0.436 96 L N 2.214 122.914 121.223 -0.873 0.000 2.891 96 L HA -0.077 4.283 4.340 0.033 0.000 0.290 96 L C 0.896 177.559 176.870 -0.345 0.000 1.093 96 L CA 1.278 55.672 54.840 -0.744 0.000 1.108 96 L CB -0.919 40.468 42.059 -1.119 0.000 1.488 96 L HN 0.335 nan 8.230 nan 0.000 0.447 97 T N -1.889 112.557 114.554 -0.180 0.000 3.069 97 T HA 0.199 4.569 4.350 0.033 0.000 0.252 97 T C 0.975 175.700 174.700 0.041 0.000 1.053 97 T CA 0.077 62.142 62.100 -0.059 0.000 0.964 97 T CB 0.078 68.910 68.868 -0.061 0.000 1.005 97 T HN 0.528 nan 8.240 nan 0.000 0.532 98 G N 1.092 109.968 108.800 0.128 0.000 2.225 98 G HA2 0.355 4.335 3.960 0.033 0.000 0.245 98 G HA3 0.355 4.335 3.960 0.033 0.000 0.245 98 G C 1.119 176.135 174.900 0.194 0.000 1.249 98 G CA 0.010 45.234 45.100 0.207 0.000 0.919 98 G HN 0.577 nan 8.290 nan 0.000 0.486 99 K N 1.763 122.213 120.400 0.083 0.000 2.218 99 K HA -0.229 4.111 4.320 0.033 0.000 0.205 99 K C 2.336 178.951 176.600 0.025 0.000 1.046 99 K CA 2.293 58.608 56.287 0.047 0.000 0.933 99 K CB -0.810 31.694 32.500 0.007 0.000 0.728 99 K HN 0.911 nan 8.250 nan 0.000 0.454 100 Q N -2.027 117.753 119.800 -0.033 0.000 2.291 100 Q HA -0.136 4.223 4.340 0.033 0.000 0.206 100 Q C 1.933 177.828 176.000 -0.176 0.000 0.976 100 Q CA 1.487 57.180 55.803 -0.184 0.000 0.875 100 Q CB -0.386 28.123 28.738 -0.382 0.000 0.927 100 Q HN 0.804 nan 8.270 nan 0.000 0.450 101 W N 1.054 122.386 121.300 0.054 0.000 2.576 101 W HA 0.044 4.723 4.660 0.033 0.000 0.270 101 W C 2.079 178.641 176.519 0.071 0.000 1.255 101 W CA 0.349 57.752 57.345 0.097 0.000 1.314 101 W CB 0.082 29.576 29.460 0.056 0.000 1.101 101 W HN 0.161 nan 8.180 nan 0.000 0.595 102 Q N 0.171 120.108 119.800 0.229 0.000 2.052 102 Q HA -0.280 4.080 4.340 0.033 0.000 0.236 102 Q C 2.087 178.172 176.000 0.142 0.000 1.074 102 Q CA 2.966 58.855 55.803 0.143 0.000 0.921 102 Q CB -1.315 27.472 28.738 0.081 0.000 1.038 102 Q HN 0.255 nan 8.270 nan 0.000 0.453 103 G N -0.665 108.204 108.800 0.114 0.000 3.210 103 G HA2 0.209 4.188 3.960 0.033 0.000 0.220 103 G HA3 0.209 4.188 3.960 0.033 0.000 0.220 103 G C -0.013 174.975 174.900 0.147 0.000 1.200 103 G CA -0.268 44.900 45.100 0.114 0.000 0.834 103 G HN 0.253 nan 8.290 nan 0.000 0.524 104 I N 1.007 121.698 120.570 0.202 0.000 2.371 104 I HA 0.326 4.516 4.170 0.033 0.000 0.290 104 I C 0.257 176.525 176.117 0.252 0.000 1.028 104 I CA -0.657 60.790 61.300 0.244 0.000 1.345 104 I CB 1.210 39.420 38.000 0.350 0.000 1.407 104 I HN 0.114 nan 8.210 nan 0.000 0.501 105 R N 5.030 125.662 120.500 0.220 0.000 2.705 105 R HA 0.453 4.813 4.340 0.033 0.000 0.246 105 R C 0.907 177.342 176.300 0.225 0.000 1.142 105 R CA -0.768 55.456 56.100 0.207 0.000 1.114 105 R CB 0.627 31.032 30.300 0.175 0.000 1.256 105 R HN 0.446 nan 8.270 nan 0.000 0.536 106 M N 0.505 120.249 119.600 0.239 0.000 2.200 106 M HA -0.049 4.451 4.480 0.033 0.000 0.265 106 M C 2.059 178.440 176.300 0.134 0.000 1.066 106 M CA 1.380 56.856 55.300 0.294 0.000 1.127 106 M CB -0.737 32.089 32.600 0.377 0.000 1.379 106 M HN 0.605 nan 8.290 nan 0.000 0.420 107 L N 0.851 122.110 121.223 0.060 0.000 2.042 107 L HA -0.225 4.135 4.340 0.033 0.000 0.210 107 L C 1.921 178.773 176.870 -0.031 0.000 1.076 107 L CA 1.803 56.592 54.840 -0.086 0.000 0.749 107 L CB -0.505 41.527 42.059 -0.046 0.000 0.893 107 L HN 0.205 nan 8.230 nan 0.000 0.432 108 D N 0.133 120.593 120.400 0.101 0.000 2.103 108 D HA -0.248 4.411 4.640 0.033 0.000 0.190 108 D C 2.289 178.581 176.300 -0.013 0.000 0.997 108 D CA 2.145 56.206 54.000 0.102 0.000 0.833 108 D CB -0.400 40.488 40.800 0.148 0.000 0.961 108 D HN 0.422 nan 8.370 nan 0.000 0.447 109 L N 0.906 122.143 121.223 0.023 0.000 2.079 109 L HA -0.190 4.170 4.340 0.033 0.000 0.210 109 L C 2.622 179.338 176.870 -0.257 0.000 1.081 109 L CA 1.214 56.055 54.840 0.002 0.000 0.752 109 L CB -0.456 41.706 42.059 0.173 0.000 0.896 109 L HN -0.019 nan 8.230 nan 0.000 0.433 110 A N -0.526 121.953 122.820 -0.569 0.000 2.019 110 A HA -0.141 4.199 4.320 0.033 0.000 0.219 110 A C 1.832 178.978 177.584 -0.729 0.000 1.164 110 A CA 1.939 53.346 52.037 -1.051 0.000 0.644 110 A CB -0.606 17.525 19.000 -1.447 0.000 0.805 110 A HN 0.500 nan 8.150 nan 0.000 0.449 111 T N -6.118 108.123 114.554 -0.521 0.000 3.415 111 T HA 0.387 4.757 4.350 0.033 0.000 0.282 111 T C -0.007 174.442 174.700 -0.418 0.000 1.007 111 T CA -0.150 61.639 62.100 -0.519 0.000 0.958 111 T CB -0.763 68.113 68.868 0.012 0.000 1.171 111 T HN 0.596 nan 8.240 nan 0.000 0.500 112 Y N -0.827 119.448 120.300 -0.042 0.000 3.978 112 Y HA -0.256 4.314 4.550 0.032 0.000 0.219 112 Y C 1.399 177.240 175.900 -0.097 0.000 1.153 112 Y CA 0.580 58.652 58.100 -0.047 0.000 1.718 112 Y CB -3.132 35.322 38.460 -0.009 0.000 1.541 112 Y HN 0.441 nan 8.280 nan 0.000 0.640 113 T N -1.912 112.608 114.554 -0.057 0.000 3.022 113 T HA 0.347 4.717 4.350 0.033 0.000 0.250 113 T C 1.928 176.602 174.700 -0.044 0.000 1.060 113 T CA 0.572 62.560 62.100 -0.187 0.000 1.013 113 T CB 0.075 68.732 68.868 -0.352 0.000 0.982 113 T HN 0.576 nan 8.240 nan 0.000 0.508 114 A N 1.131 123.978 122.820 0.044 0.000 2.024 114 A HA 0.355 4.694 4.320 0.033 0.000 0.220 114 A C 1.798 179.504 177.584 0.205 0.000 1.164 114 A CA 1.461 53.560 52.037 0.104 0.000 0.643 114 A CB -0.521 18.511 19.000 0.054 0.000 0.806 114 A HN 0.722 nan 8.150 nan 0.000 0.451 115 G N -3.861 105.094 108.800 0.259 0.000 2.321 115 G HA2 0.451 4.430 3.960 0.033 0.000 0.219 115 G HA3 0.451 4.430 3.960 0.033 0.000 0.219 115 G C 0.948 176.204 174.900 0.594 0.000 1.057 115 G CA 0.448 45.800 45.100 0.421 0.000 0.849 115 G HN 1.937 nan 8.290 nan 0.000 0.520 116 G N -0.569 108.522 108.800 0.485 0.000 2.131 116 G HA2 -0.120 3.860 3.960 0.033 0.000 0.201 116 G HA3 -0.120 3.860 3.960 0.033 0.000 0.201 116 G C 0.456 175.569 174.900 0.355 0.000 1.000 116 G CA -0.035 45.366 45.100 0.502 0.000 0.680 116 G HN 1.189 nan 8.290 nan 0.000 0.514 117 L N 1.232 122.502 121.223 0.079 0.000 2.540 117 L HA 0.199 4.558 4.340 0.033 0.000 0.276 117 L C -1.188 175.704 176.870 0.036 0.000 1.212 117 L CA -1.185 53.533 54.840 -0.203 0.000 0.893 117 L CB 0.397 42.295 42.059 -0.269 0.000 1.138 117 L HN 0.010 nan 8.230 nan 0.000 0.491 118 P HA -0.097 nan 4.420 nan 0.000 0.267 118 P C 0.391 177.738 177.300 0.078 0.000 1.201 118 P CA -0.289 62.887 63.100 0.127 0.000 0.775 118 P CB 0.591 32.394 31.700 0.172 0.000 0.854 119 L N 1.612 122.871 121.223 0.059 0.000 1.976 119 L HA -0.124 4.236 4.340 0.033 0.000 0.209 119 L C 0.736 177.613 176.870 0.011 0.000 1.071 119 L CA 2.015 56.866 54.840 0.019 0.000 0.746 119 L CB -0.729 41.356 42.059 0.044 0.000 0.890 119 L HN 0.349 nan 8.230 nan 0.000 0.432 120 Q N 0.199 120.007 119.800 0.014 0.000 2.245 120 Q HA 0.354 4.714 4.340 0.033 0.000 0.256 120 Q C -0.624 175.345 176.000 -0.052 0.000 0.942 120 Q CA -0.809 54.993 55.803 -0.003 0.000 0.896 120 Q CB 1.865 30.594 28.738 -0.015 0.000 1.272 120 Q HN 0.029 nan 8.270 nan 0.000 0.442 121 V N 3.361 123.234 119.914 -0.069 0.000 2.572 121 V HA 0.098 4.238 4.120 0.033 0.000 0.291 121 V C -1.951 173.990 176.094 -0.256 0.000 1.039 121 V CA -1.270 60.886 62.300 -0.239 0.000 1.055 121 V CB 0.019 31.737 31.823 -0.175 0.000 0.969 121 V HN 0.617 nan 8.190 nan 0.000 0.482 122 P HA -0.018 nan 4.420 nan 0.000 0.263 122 P C 0.606 177.805 177.300 -0.168 0.000 1.175 122 P CA 0.141 63.083 63.100 -0.263 0.000 0.761 122 P CB 0.377 31.870 31.700 -0.344 0.000 0.794 123 D N 2.735 123.078 120.400 -0.094 0.000 2.264 123 D HA -0.174 4.486 4.640 0.033 0.000 0.208 123 D C 0.775 177.044 176.300 -0.051 0.000 0.966 123 D CA 1.070 55.037 54.000 -0.056 0.000 0.864 123 D CB -0.196 40.586 40.800 -0.031 0.000 0.933 123 D HN 0.333 nan 8.370 nan 0.000 0.499 124 E N 0.515 120.678 120.200 -0.062 0.000 2.204 124 E HA -0.023 4.346 4.350 0.033 0.000 0.195 124 E C 0.451 177.021 176.600 -0.050 0.000 0.990 124 E CA 0.235 56.608 56.400 -0.046 0.000 0.821 124 E CB -0.033 29.643 29.700 -0.041 0.000 0.750 124 E HN 0.191 nan 8.360 nan 0.000 0.477 125 V N 1.571 121.430 119.914 -0.092 0.000 2.408 125 V HA 0.126 4.265 4.120 0.033 0.000 0.267 125 V C 1.085 177.154 176.094 -0.041 0.000 1.047 125 V CA 0.764 63.016 62.300 -0.081 0.000 0.937 125 V CB 0.998 32.714 31.823 -0.177 0.000 0.999 125 V HN 0.324 nan 8.190 nan 0.000 0.472 126 T N -0.922 113.626 114.554 -0.009 0.000 3.041 126 T HA 0.245 4.615 4.350 0.033 0.000 0.276 126 T C 0.012 174.719 174.700 0.011 0.000 0.948 126 T CA 0.188 62.288 62.100 -0.001 0.000 0.885 126 T CB 0.297 69.166 68.868 0.001 0.000 1.175 126 T HN 0.686 nan 8.240 nan 0.000 0.529 127 D N -0.381 120.036 120.400 0.029 0.000 2.643 127 D HA 0.329 4.988 4.640 0.033 0.000 0.283 127 D C 0.391 176.732 176.300 0.068 0.000 1.242 127 D CA -0.885 53.137 54.000 0.037 0.000 0.863 127 D CB 0.206 41.026 40.800 0.033 0.000 1.382 127 D HN -0.209 nan 8.370 nan 0.000 0.444 128 N N -0.360 118.379 118.700 0.065 0.000 2.149 128 N HA -0.162 4.598 4.740 0.033 0.000 0.188 128 N C 1.579 177.189 175.510 0.165 0.000 1.019 128 N CA 1.805 54.916 53.050 0.103 0.000 0.857 128 N CB -0.145 38.382 38.487 0.065 0.000 0.997 128 N HN 0.598 nan 8.380 nan 0.000 0.426 129 A N 0.874 123.770 122.820 0.126 0.000 1.897 129 A HA -0.093 4.247 4.320 0.033 0.000 0.215 129 A C 2.399 180.070 177.584 0.146 0.000 1.181 129 A CA 1.768 53.886 52.037 0.134 0.000 0.620 129 A CB -0.657 18.398 19.000 0.093 0.000 0.821 129 A HN 0.447 nan 8.150 nan 0.000 0.443 130 S N -0.123 115.650 115.700 0.122 0.000 2.423 130 S HA -0.113 4.377 4.470 0.033 0.000 0.231 130 S C 1.884 176.597 174.600 0.189 0.000 1.014 130 S CA 1.241 59.516 58.200 0.124 0.000 0.965 130 S CB -0.638 62.608 63.200 0.077 0.000 0.785 130 S HN 0.542 nan 8.310 nan 0.000 0.495 131 L N 1.366 122.721 121.223 0.220 0.000 2.027 131 L HA 0.086 4.445 4.340 0.033 0.000 0.206 131 L C 2.567 179.750 176.870 0.522 0.000 1.074 131 L CA 1.697 56.746 54.840 0.349 0.000 0.745 131 L CB -0.495 41.754 42.059 0.317 0.000 0.898 131 L HN 0.281 nan 8.230 nan 0.000 0.433 132 V N -0.343 119.836 119.914 0.441 0.000 2.548 132 V HA -0.160 3.980 4.120 0.033 0.000 0.249 132 V C 2.742 178.971 176.094 0.225 0.000 1.055 132 V CA 1.242 63.761 62.300 0.364 0.000 1.065 132 V CB -0.612 31.365 31.823 0.257 0.000 0.681 132 V HN 0.503 nan 8.190 nan 0.000 0.462 133 R N -0.120 120.509 120.500 0.215 0.000 2.097 133 R HA -0.187 4.173 4.340 0.033 0.000 0.236 133 R C 2.193 178.623 176.300 0.216 0.000 1.135 133 R CA 2.335 58.540 56.100 0.176 0.000 0.934 133 R CB -1.417 28.977 30.300 0.157 0.000 0.846 133 R HN 0.708 nan 8.270 nan 0.000 0.431 134 F N 0.807 120.817 119.950 0.099 0.000 2.065 134 F HA -0.289 4.258 4.527 0.033 0.000 0.298 134 F C 2.007 177.883 175.800 0.127 0.000 1.112 134 F CA 1.449 59.474 58.000 0.043 0.000 1.212 134 F CB -0.895 38.045 39.000 -0.100 0.000 0.975 134 F HN -0.027 nan 8.300 nan 0.000 0.476 135 Y N 0.592 120.758 120.300 -0.223 0.000 2.242 135 Y HA -0.153 4.417 4.550 0.033 0.000 0.291 135 Y C 2.707 178.791 175.900 0.307 0.000 1.137 135 Y CA 1.770 59.788 58.100 -0.137 0.000 1.181 135 Y CB -0.882 37.537 38.460 -0.069 0.000 0.989 135 Y HN 0.191 nan 8.280 nan 0.000 0.527 136 Q N -0.140 119.839 119.800 0.298 0.000 2.297 136 Q HA -0.122 4.238 4.340 0.033 0.000 0.204 136 Q C 1.408 177.544 176.000 0.227 0.000 0.962 136 Q CA 0.978 56.936 55.803 0.258 0.000 0.879 136 Q CB -0.254 28.534 28.738 0.085 0.000 0.947 136 Q HN 0.681 nan 8.270 nan 0.000 0.462 137 N N -0.781 118.030 118.700 0.185 0.000 2.368 137 N HA -0.071 4.688 4.740 0.033 0.000 0.176 137 N C 0.224 175.795 175.510 0.102 0.000 1.021 137 N CA -0.343 52.780 53.050 0.122 0.000 0.888 137 N CB 0.157 38.716 38.487 0.120 0.000 0.995 137 N HN 0.128 nan 8.380 nan 0.000 0.437 138 W N 3.332 124.603 121.300 -0.048 0.000 2.477 138 W HA -0.123 4.557 4.660 0.033 0.000 0.339 138 W C -0.281 176.168 176.519 -0.116 0.000 1.195 138 W CA 0.515 57.794 57.345 -0.110 0.000 1.324 138 W CB 0.214 29.551 29.460 -0.205 0.000 1.170 138 W HN -0.003 nan 8.180 nan 0.000 0.570 139 Q N 8.107 127.245 119.800 -1.103 0.000 2.309 139 Q HA 0.308 4.668 4.340 0.033 0.000 0.270 139 Q C -2.063 173.156 176.000 -1.302 0.000 1.023 139 Q CA -2.217 52.885 55.803 -1.169 0.000 0.758 139 Q CB 1.970 30.390 28.738 -0.530 0.000 1.247 139 Q HN 0.231 nan 8.270 nan 0.000 0.455 140 P HA -0.015 nan 4.420 nan 0.000 0.271 140 P C -0.573 176.473 177.300 -0.424 0.000 1.218 140 P CA 0.180 62.910 63.100 -0.616 0.000 0.780 140 P CB 1.143 32.564 31.700 -0.466 0.000 0.901 141 Q N 0.963 120.529 119.800 -0.390 0.000 2.165 141 Q HA 0.084 4.444 4.340 0.033 0.000 0.197 141 Q C 0.512 176.119 176.000 -0.656 0.000 0.952 141 Q CA 1.279 56.657 55.803 -0.708 0.000 0.848 141 Q CB -0.045 27.949 28.738 -1.240 0.000 0.931 141 Q HN 0.567 nan 8.270 nan 0.000 0.470 142 W N 1.437 122.722 121.300 -0.024 0.000 2.578 142 W HA 0.445 5.125 4.660 0.033 0.000 0.364 142 W C -0.190 176.310 176.519 -0.032 0.000 1.144 142 W CA -1.097 56.233 57.345 -0.024 0.000 1.242 142 W CB 0.594 30.049 29.460 -0.009 0.000 1.382 142 W HN -0.123 nan 8.180 nan 0.000 0.625 143 K N 1.104 121.634 120.400 0.216 0.000 2.154 143 K HA 0.288 4.628 4.320 0.033 0.000 0.264 143 K C -2.302 174.370 176.600 0.120 0.000 1.008 143 K CA -1.411 54.944 56.287 0.113 0.000 0.937 143 K CB -0.600 31.949 32.500 0.082 0.000 1.002 143 K HN -0.123 nan 8.250 nan 0.000 0.469 144 P HA -0.035 nan 4.420 nan 0.000 0.267 144 P C 0.331 177.676 177.300 0.074 0.000 1.201 144 P CA 0.601 63.758 63.100 0.095 0.000 0.775 144 P CB 0.352 32.120 31.700 0.112 0.000 0.854 145 G N 0.911 109.720 108.800 0.014 0.000 2.283 145 G HA2 -0.284 3.696 3.960 0.033 0.000 0.280 145 G HA3 -0.284 3.696 3.960 0.033 0.000 0.280 145 G C 0.665 175.502 174.900 -0.104 0.000 1.029 145 G CA 0.942 46.021 45.100 -0.036 0.000 0.840 145 G HN 0.745 nan 8.290 nan 0.000 0.505 146 T N -5.297 109.166 114.554 -0.153 0.000 3.057 146 T HA 0.412 4.782 4.350 0.033 0.000 0.254 146 T C 0.714 175.274 174.700 -0.233 0.000 0.965 146 T CA 1.271 63.301 62.100 -0.116 0.000 0.978 146 T CB 1.066 69.928 68.868 -0.011 0.000 1.169 146 T HN 0.503 nan 8.240 nan 0.000 0.489 147 T N 2.227 116.614 114.554 -0.278 0.000 2.848 147 T HA 0.605 4.975 4.350 0.033 0.000 0.285 147 T C -1.088 173.423 174.700 -0.315 0.000 0.995 147 T CA -0.735 61.129 62.100 -0.393 0.000 0.970 147 T CB 2.475 70.917 68.868 -0.710 0.000 0.976 147 T HN 0.448 nan 8.240 nan 0.000 0.441 148 R N 3.134 123.464 120.500 -0.285 0.000 2.229 148 R HA 0.671 5.030 4.340 0.033 0.000 0.332 148 R C -1.433 174.814 176.300 -0.089 0.000 0.989 148 R CA -0.753 55.257 56.100 -0.150 0.000 0.842 148 R CB 0.378 30.616 30.300 -0.103 0.000 1.119 148 R HN 0.472 nan 8.270 nan 0.000 0.456 149 L N 5.410 126.636 121.223 0.004 0.000 2.406 149 L HA 0.305 4.664 4.340 0.033 0.000 0.270 149 L C -1.460 175.414 176.870 0.007 0.000 0.982 149 L CA -0.822 54.032 54.840 0.022 0.000 0.843 149 L CB 1.157 43.262 42.059 0.076 0.000 1.225 149 L HN 0.644 nan 8.230 nan 0.000 0.412 150 Y N 4.990 125.120 120.300 -0.282 0.000 2.804 150 Y HA 0.391 4.961 4.550 0.033 0.000 0.338 150 Y C -0.030 175.695 175.900 -0.292 0.000 1.252 150 Y CA 0.796 58.520 58.100 -0.627 0.000 1.576 150 Y CB 0.147 38.316 38.460 -0.485 0.000 1.223 150 Y HN 0.802 nan 8.280 nan 0.000 0.536 151 A N 5.545 127.993 122.820 -0.621 0.000 2.520 151 A HA 0.389 4.728 4.320 0.033 0.000 0.298 151 A C 0.150 177.618 177.584 -0.195 0.000 1.051 151 A CA -0.930 50.952 52.037 -0.259 0.000 0.690 151 A CB 1.049 20.047 19.000 -0.003 0.000 1.281 151 A HN 0.727 nan 8.150 nan 0.000 0.402 152 N N 1.370 119.997 118.700 -0.122 0.000 2.106 152 N HA -0.115 4.644 4.740 0.033 0.000 0.188 152 N C 1.895 177.460 175.510 0.092 0.000 1.029 152 N CA 1.884 54.935 53.050 0.002 0.000 0.848 152 N CB -0.355 38.172 38.487 0.068 0.000 1.007 152 N HN 0.834 nan 8.380 nan 0.000 0.423 153 A N -0.101 122.796 122.820 0.129 0.000 2.131 153 A HA -0.103 4.236 4.320 0.033 0.000 0.220 153 A C 2.415 180.172 177.584 0.289 0.000 1.158 153 A CA 1.789 53.986 52.037 0.267 0.000 0.665 153 A CB -0.512 18.666 19.000 0.296 0.000 0.795 153 A HN 0.323 nan 8.150 nan 0.000 0.460 154 S N -1.004 114.803 115.700 0.179 0.000 2.355 154 S HA 0.080 4.570 4.470 0.033 0.000 0.216 154 S C 1.819 176.499 174.600 0.133 0.000 1.037 154 S CA 0.899 59.191 58.200 0.153 0.000 0.955 154 S CB -0.289 63.003 63.200 0.153 0.000 0.877 154 S HN 0.505 nan 8.310 nan 0.000 0.488 155 I N 1.031 121.672 120.570 0.118 0.000 3.059 155 I HA 0.120 4.309 4.170 0.033 0.000 0.270 155 I C 2.042 178.255 176.117 0.160 0.000 1.238 155 I CA 0.710 62.075 61.300 0.107 0.000 1.478 155 I CB -0.448 37.596 38.000 0.072 0.000 1.097 155 I HN 0.473 nan 8.210 nan 0.000 0.455 156 G N 1.070 109.933 108.800 0.106 0.000 2.433 156 G HA2 -0.283 3.696 3.960 0.033 0.000 0.216 156 G HA3 -0.283 3.696 3.960 0.033 0.000 0.216 156 G C 1.490 176.393 174.900 0.006 0.000 1.186 156 G CA 0.655 45.769 45.100 0.024 0.000 0.779 156 G HN 0.338 nan 8.290 nan 0.000 0.543 157 L N 0.022 121.281 121.223 0.060 0.000 2.131 157 L HA 0.067 4.427 4.340 0.033 0.000 0.210 157 L C 2.414 179.275 176.870 -0.015 0.000 1.092 157 L CA 1.484 56.304 54.840 -0.034 0.000 0.759 157 L CB -0.725 41.265 42.059 -0.115 0.000 0.903 157 L HN 0.266 nan 8.230 nan 0.000 0.435 158 F N 0.217 120.133 119.950 -0.056 0.000 2.046 158 F HA -0.101 4.445 4.527 0.032 0.000 0.297 158 F C 2.215 177.981 175.800 -0.056 0.000 1.123 158 F CA 1.970 59.943 58.000 -0.047 0.000 1.199 158 F CB -1.074 37.905 39.000 -0.034 0.000 0.972 158 F HN 0.091 nan 8.300 nan 0.000 0.474 159 G N -0.298 108.423 108.800 -0.131 0.000 2.422 159 G HA2 -0.219 3.760 3.960 0.033 0.000 0.218 159 G HA3 -0.219 3.760 3.960 0.033 0.000 0.218 159 G C 1.808 176.611 174.900 -0.160 0.000 1.146 159 G CA 0.923 45.925 45.100 -0.164 0.000 0.769 159 G HN 0.695 nan 8.290 nan 0.000 0.547 160 A N 0.279 122.974 122.820 -0.209 0.000 1.908 160 A HA 0.053 4.393 4.320 0.033 0.000 0.218 160 A C 2.291 179.728 177.584 -0.245 0.000 1.181 160 A CA 1.502 53.403 52.037 -0.228 0.000 0.627 160 A CB -0.333 18.505 19.000 -0.270 0.000 0.818 160 A HN 0.304 nan 8.150 nan 0.000 0.445 161 L N -0.864 120.189 121.223 -0.283 0.000 2.270 161 L HA 0.140 4.499 4.340 0.033 0.000 0.210 161 L C 2.790 179.432 176.870 -0.379 0.000 1.104 161 L CA 1.337 56.008 54.840 -0.282 0.000 0.804 161 L CB -1.009 40.944 42.059 -0.177 0.000 0.937 161 L HN 0.371 nan 8.230 nan 0.000 0.450 162 A N -1.219 121.308 122.820 -0.487 0.000 2.178 162 A HA -0.122 4.218 4.320 0.033 0.000 0.218 162 A C 2.277 179.638 177.584 -0.372 0.000 1.157 162 A CA 1.622 53.307 52.037 -0.586 0.000 0.689 162 A CB -0.507 17.977 19.000 -0.860 0.000 0.787 162 A HN 0.243 nan 8.150 nan 0.000 0.465 163 V N -1.628 118.133 119.914 -0.256 0.000 3.643 163 V HA 0.096 4.236 4.120 0.033 0.000 0.280 163 V C 1.783 177.788 176.094 -0.150 0.000 1.351 163 V CA 0.932 63.128 62.300 -0.173 0.000 1.073 163 V CB -0.369 31.390 31.823 -0.107 0.000 0.863 163 V HN 0.510 nan 8.190 nan 0.000 0.436 164 K N 1.364 121.661 120.400 -0.172 0.000 2.015 164 K HA -0.127 4.212 4.320 0.033 0.000 0.216 164 K C -0.435 176.123 176.600 -0.070 0.000 1.052 164 K CA 2.409 58.627 56.287 -0.115 0.000 0.937 164 K CB -1.144 31.299 32.500 -0.096 0.000 0.719 164 K HN 0.483 nan 8.250 nan 0.000 0.446 165 P HA -0.091 nan 4.420 nan 0.000 0.234 165 P C 1.003 178.283 177.300 -0.034 0.000 1.167 165 P CA 1.036 64.125 63.100 -0.018 0.000 0.763 165 P CB 0.082 31.785 31.700 0.006 0.000 0.835 166 S N -0.765 114.899 115.700 -0.061 0.000 2.345 166 S HA 0.064 4.554 4.470 0.033 0.000 0.220 166 S C 1.904 176.478 174.600 -0.045 0.000 1.031 166 S CA 1.417 59.583 58.200 -0.056 0.000 0.996 166 S CB -1.457 61.697 63.200 -0.077 0.000 0.882 166 S HN 0.271 nan 8.310 nan 0.000 0.445 167 G N 1.042 109.813 108.800 -0.048 0.000 2.184 167 G HA2 -0.161 3.819 3.960 0.033 0.000 0.206 167 G HA3 -0.161 3.819 3.960 0.033 0.000 0.206 167 G C -0.041 174.833 174.900 -0.044 0.000 0.995 167 G CA 0.045 45.121 45.100 -0.039 0.000 0.651 167 G HN 0.748 nan 8.290 nan 0.000 0.511 168 M N 0.780 120.348 119.600 -0.054 0.000 2.253 168 M HA 0.583 5.082 4.480 0.033 0.000 0.314 168 M C -2.689 173.576 176.300 -0.058 0.000 1.019 168 M CA -2.374 52.894 55.300 -0.054 0.000 0.932 168 M CB 1.977 34.541 32.600 -0.059 0.000 1.606 168 M HN -0.101 nan 8.290 nan 0.000 0.430 169 P HA -0.119 nan 4.420 nan 0.000 0.266 169 P C 0.104 177.400 177.300 -0.007 0.000 1.193 169 P CA 0.239 63.325 63.100 -0.024 0.000 0.770 169 P CB 0.567 32.254 31.700 -0.022 0.000 0.836 170 Y N 2.502 122.737 120.300 -0.108 0.000 2.029 170 Y HA -0.349 4.221 4.550 0.033 0.000 0.269 170 Y C 2.636 178.477 175.900 -0.098 0.000 1.201 170 Y CA 2.810 60.844 58.100 -0.111 0.000 1.115 170 Y CB -0.634 37.753 38.460 -0.121 0.000 0.945 170 Y HN 0.490 nan 8.280 nan 0.000 0.497 171 E N -0.465 119.767 120.200 0.054 0.000 2.171 171 E HA -0.286 4.084 4.350 0.033 0.000 0.197 171 E C 2.235 178.771 176.600 -0.106 0.000 0.997 171 E CA 1.788 58.169 56.400 -0.032 0.000 0.810 171 E CB -0.226 29.476 29.700 0.004 0.000 0.738 171 E HN 0.629 nan 8.360 nan 0.000 0.467 172 Q N -0.375 119.369 119.800 -0.093 0.000 1.941 172 Q HA -0.152 4.208 4.340 0.033 0.000 0.201 172 Q C 2.299 178.219 176.000 -0.133 0.000 0.982 172 Q CA 1.298 57.045 55.803 -0.094 0.000 0.839 172 Q CB -0.364 28.332 28.738 -0.070 0.000 0.904 172 Q HN 0.409 nan 8.270 nan 0.000 0.427 173 A N 1.102 123.827 122.820 -0.159 0.000 1.884 173 A HA -0.286 4.054 4.320 0.033 0.000 0.219 173 A C 2.047 179.500 177.584 -0.218 0.000 1.197 173 A CA 2.241 54.171 52.037 -0.177 0.000 0.637 173 A CB -0.770 18.112 19.000 -0.197 0.000 0.827 173 A HN 0.453 nan 8.150 nan 0.000 0.450 174 M N 0.332 119.723 119.600 -0.348 0.000 2.143 174 M HA -0.141 4.358 4.480 0.033 0.000 0.258 174 M C 1.853 178.021 176.300 -0.219 0.000 1.071 174 M CA 2.627 57.712 55.300 -0.359 0.000 1.088 174 M CB -1.154 31.117 32.600 -0.548 0.000 1.360 174 M HN 0.476 nan 8.290 nan 0.000 0.404 175 T N -1.407 113.033 114.554 -0.189 0.000 2.852 175 T HA -0.012 4.358 4.350 0.033 0.000 0.256 175 T C 1.712 176.345 174.700 -0.113 0.000 1.038 175 T CA 1.715 63.724 62.100 -0.152 0.000 1.141 175 T CB -0.623 68.166 68.868 -0.131 0.000 0.869 175 T HN 0.370 nan 8.240 nan 0.000 0.439 176 T N 2.152 116.646 114.554 -0.101 0.000 2.867 176 T HA -0.012 4.358 4.350 0.033 0.000 0.268 176 T C 1.907 176.570 174.700 -0.062 0.000 1.057 176 T CA 0.790 62.846 62.100 -0.075 0.000 1.136 176 T CB -0.039 68.787 68.868 -0.070 0.000 0.874 176 T HN 0.285 nan 8.240 nan 0.000 0.466 177 R N 0.030 120.488 120.500 -0.069 0.000 2.308 177 R HA 0.307 4.667 4.340 0.033 0.000 0.202 177 R C 1.322 177.612 176.300 -0.016 0.000 0.898 177 R CA 0.349 56.423 56.100 -0.044 0.000 1.046 177 R CB 0.389 30.656 30.300 -0.055 0.000 1.026 177 R HN 0.318 nan 8.270 nan 0.000 0.512 178 V N -0.129 119.773 119.914 -0.020 0.000 3.177 178 V HA 0.029 4.168 4.120 0.033 0.000 0.219 178 V C 1.969 178.087 176.094 0.041 0.000 1.344 178 V CA 0.151 62.475 62.300 0.041 0.000 1.324 178 V CB -0.121 31.743 31.823 0.067 0.000 1.165 178 V HN -0.018 nan 8.190 nan 0.000 0.510 179 L N 0.153 121.360 121.223 -0.026 0.000 2.027 179 L HA -0.051 4.309 4.340 0.033 0.000 0.206 179 L C 2.669 179.505 176.870 -0.057 0.000 1.074 179 L CA 1.414 56.218 54.840 -0.060 0.000 0.745 179 L CB -0.639 41.316 42.059 -0.173 0.000 0.898 179 L HN 0.244 nan 8.230 nan 0.000 0.433 180 K N 0.142 120.501 120.400 -0.069 0.000 2.002 180 K HA -0.117 4.223 4.320 0.033 0.000 0.209 180 K C -0.110 176.475 176.600 -0.025 0.000 1.048 180 K CA 1.419 57.672 56.287 -0.057 0.000 0.930 180 K CB -1.783 30.682 32.500 -0.058 0.000 0.714 180 K HN 0.298 nan 8.250 nan 0.000 0.438 181 P HA -0.131 nan 4.420 nan 0.000 0.216 181 P C 1.409 178.719 177.300 0.017 0.000 1.150 181 P CA 1.294 64.395 63.100 0.003 0.000 0.837 181 P CB -0.076 31.630 31.700 0.010 0.000 0.786 182 L N -1.562 119.685 121.223 0.040 0.000 2.627 182 L HA 0.114 4.474 4.340 0.033 0.000 0.233 182 L C 0.489 177.387 176.870 0.046 0.000 1.144 182 L CA 0.133 55.012 54.840 0.065 0.000 0.892 182 L CB -0.876 41.271 42.059 0.147 0.000 1.039 182 L HN -0.059 nan 8.230 nan 0.000 0.442 183 K N 0.824 121.232 120.400 0.014 0.000 3.150 183 K HA -0.166 4.174 4.320 0.033 0.000 0.267 183 K C -0.385 176.214 176.600 -0.001 0.000 1.028 183 K CA 0.413 56.699 56.287 -0.001 0.000 0.753 183 K CB -1.369 31.137 32.500 0.009 0.000 1.288 183 K HN 0.268 nan 8.250 nan 0.000 0.473 184 L N 0.876 122.081 121.223 -0.029 0.000 2.556 184 L HA 0.157 4.517 4.340 0.033 0.000 0.245 184 L C 0.546 177.298 176.870 -0.196 0.000 1.174 184 L CA -0.531 54.272 54.840 -0.063 0.000 1.117 184 L CB 0.592 42.629 42.059 -0.037 0.000 1.409 184 L HN 0.157 nan 8.230 nan 0.000 0.411 185 D N -0.440 119.866 120.400 -0.156 0.000 2.352 185 D HA -0.035 4.625 4.640 0.033 0.000 0.232 185 D C 0.654 176.647 176.300 -0.512 0.000 1.055 185 D CA 0.840 54.679 54.000 -0.269 0.000 0.891 185 D CB 0.270 41.004 40.800 -0.111 0.000 0.897 185 D HN 0.513 nan 8.370 nan 0.000 0.529 186 H N -1.559 117.241 119.070 -0.450 0.000 2.777 186 H HA 0.189 4.766 4.556 0.035 0.000 0.244 186 H C -0.489 174.295 175.328 -0.907 0.000 1.185 186 H CA -0.109 55.636 56.048 -0.506 0.000 0.945 186 H CB 0.707 30.443 29.762 -0.043 0.000 1.994 186 H HN -0.207 nan 8.280 nan 0.000 0.638 187 T N 0.484 114.430 114.554 -1.013 0.000 2.795 187 T HA 0.299 4.668 4.350 0.033 0.000 0.282 187 T C -0.828 173.266 174.700 -1.011 0.000 0.980 187 T CA -0.359 61.252 62.100 -0.815 0.000 1.012 187 T CB 0.828 69.372 68.868 -0.540 0.000 0.936 187 T HN 0.250 nan 8.240 nan 0.000 0.457 188 W N 2.371 123.520 121.300 -0.252 0.000 2.957 188 W HA 0.526 5.205 4.660 0.032 0.000 0.336 188 W C 0.625 176.988 176.519 -0.259 0.000 1.087 188 W CA -0.791 56.409 57.345 -0.241 0.000 1.235 188 W CB 1.043 30.363 29.460 -0.233 0.000 1.399 188 W HN 0.514 nan 8.180 nan 0.000 0.480 189 I N 1.956 122.549 120.570 0.038 0.000 2.585 189 I HA -0.040 4.150 4.170 0.033 0.000 0.254 189 I C 0.245 176.354 176.117 -0.013 0.000 1.129 189 I CA 0.867 62.150 61.300 -0.028 0.000 1.455 189 I CB 0.085 38.068 38.000 -0.027 0.000 1.111 189 I HN 0.331 nan 8.210 nan 0.000 0.433 190 N N 1.118 119.836 118.700 0.030 0.000 2.623 190 N HA 0.172 4.932 4.740 0.033 0.000 0.256 190 N C -0.902 174.518 175.510 -0.150 0.000 1.045 190 N CA -0.089 52.934 53.050 -0.045 0.000 0.863 190 N CB 2.454 40.916 38.487 -0.041 0.000 1.182 190 N HN -0.186 nan 8.380 nan 0.000 0.523 191 V N 3.796 123.534 119.914 -0.294 0.000 2.599 191 V HA 0.111 4.250 4.120 0.033 0.000 0.300 191 V C -1.855 173.880 176.094 -0.599 0.000 1.034 191 V CA -0.772 61.119 62.300 -0.682 0.000 1.115 191 V CB 0.313 31.779 31.823 -0.596 0.000 0.934 191 V HN 0.464 nan 8.190 nan 0.000 0.485 192 P HA 0.182 nan 4.420 nan 0.000 0.269 192 P C 0.259 177.325 177.300 -0.390 0.000 1.215 192 P CA -0.373 62.400 63.100 -0.544 0.000 0.780 192 P CB 0.540 31.863 31.700 -0.627 0.000 0.898 193 K N 2.567 122.816 120.400 -0.251 0.000 2.103 193 K HA -0.142 4.197 4.320 0.033 0.000 0.207 193 K C 1.773 178.253 176.600 -0.199 0.000 1.048 193 K CA 2.028 58.203 56.287 -0.186 0.000 0.930 193 K CB -1.256 31.168 32.500 -0.127 0.000 0.716 193 K HN 0.453 nan 8.250 nan 0.000 0.444 194 A N 0.369 123.062 122.820 -0.211 0.000 2.121 194 A HA -0.083 4.256 4.320 0.033 0.000 0.218 194 A C 1.771 179.194 177.584 -0.268 0.000 1.154 194 A CA 1.465 53.387 52.037 -0.191 0.000 0.679 194 A CB -0.244 18.667 19.000 -0.148 0.000 0.795 194 A HN 0.293 nan 8.150 nan 0.000 0.458 195 E N -0.564 119.417 120.200 -0.364 0.000 2.389 195 E HA -0.052 4.318 4.350 0.033 0.000 0.199 195 E C 1.839 178.212 176.600 -0.379 0.000 0.978 195 E CA 0.822 56.953 56.400 -0.449 0.000 0.912 195 E CB -0.036 29.298 29.700 -0.610 0.000 0.907 195 E HN 0.940 nan 8.360 nan 0.000 0.494 196 E N 1.353 121.382 120.200 -0.286 0.000 2.233 196 E HA -0.208 4.162 4.350 0.033 0.000 0.199 196 E C 1.862 178.419 176.600 -0.072 0.000 1.004 196 E CA 1.562 57.876 56.400 -0.145 0.000 0.819 196 E CB -0.219 29.407 29.700 -0.122 0.000 0.738 196 E HN 0.100 nan 8.360 nan 0.000 0.478 197 A N 0.845 123.593 122.820 -0.120 0.000 1.986 197 A HA -0.245 4.094 4.320 0.033 0.000 0.220 197 A C 1.715 179.371 177.584 0.120 0.000 1.171 197 A CA 1.813 53.835 52.037 -0.026 0.000 0.640 197 A CB -1.080 17.888 19.000 -0.053 0.000 0.811 197 A HN 0.635 nan 8.150 nan 0.000 0.451 198 H N -3.958 115.126 119.070 0.024 0.000 2.547 198 H HA 0.062 4.639 4.556 0.035 0.000 0.266 198 H C -0.099 175.272 175.328 0.073 0.000 0.988 198 H CA -0.257 55.819 56.048 0.046 0.000 1.147 198 H CB 0.130 29.932 29.762 0.066 0.000 1.365 198 H HN 0.470 nan 8.280 nan 0.000 0.589 199 Y N 2.289 122.577 120.300 -0.020 0.000 2.365 199 Y HA 0.408 4.978 4.550 0.032 0.000 0.340 199 Y C 0.094 175.879 175.900 -0.190 0.000 1.016 199 Y CA -1.791 56.230 58.100 -0.130 0.000 1.196 199 Y CB -0.197 38.129 38.460 -0.224 0.000 1.167 199 Y HN 0.079 nan 8.280 nan 0.000 0.509 200 A N 5.435 128.337 122.820 0.136 0.000 2.257 200 A HA 0.517 4.856 4.320 0.033 0.000 0.290 200 A C -1.332 176.077 177.584 -0.292 0.000 1.201 200 A CA -0.542 51.466 52.037 -0.048 0.000 0.863 200 A CB 0.410 19.383 19.000 -0.046 0.000 1.256 200 A HN 0.856 nan 8.150 nan 0.000 0.506 201 W N -1.351 119.876 121.300 -0.122 0.000 2.573 201 W HA 0.533 5.212 4.660 0.032 0.000 0.326 201 W C 0.586 176.647 176.519 -0.763 0.000 1.049 201 W CA -0.187 56.915 57.345 -0.405 0.000 1.220 201 W CB 1.764 30.912 29.460 -0.520 0.000 1.373 201 W HN 0.940 nan 8.180 nan 0.000 0.507 202 G N 1.553 110.056 108.800 -0.495 0.000 2.448 202 G HA2 0.480 4.460 3.960 0.033 0.000 0.285 202 G HA3 0.480 4.460 3.960 0.033 0.000 0.285 202 G C -2.007 172.492 174.900 -0.667 0.000 1.176 202 G CA -0.343 44.303 45.100 -0.758 0.000 0.852 202 G HN 0.441 nan 8.290 nan 0.000 0.530 203 Y N 0.531 120.765 120.300 -0.110 0.000 2.326 203 Y HA 0.502 5.072 4.550 0.033 0.000 0.329 203 Y C 0.782 176.673 175.900 -0.015 0.000 0.973 203 Y CA -0.853 57.221 58.100 -0.042 0.000 1.162 203 Y CB 2.226 40.657 38.460 -0.047 0.000 1.147 203 Y HN 0.680 nan 8.280 nan 0.000 0.456 204 R N 0.583 121.140 120.500 0.096 0.000 1.866 204 R HA 0.306 4.665 4.340 0.033 0.000 0.115 204 R C -0.442 175.898 176.300 0.065 0.000 1.738 204 R CA -0.134 56.008 56.100 0.070 0.000 1.723 204 R CB -0.151 30.175 30.300 0.043 0.000 1.274 204 R HN 0.504 nan 8.270 nan 0.000 0.535 205 D N 0.308 120.734 120.400 0.042 0.000 2.736 205 D HA 0.193 4.852 4.640 0.033 0.000 0.228 205 D C 0.431 176.748 176.300 0.029 0.000 1.077 205 D CA 1.396 55.415 54.000 0.031 0.000 1.096 205 D CB -0.220 40.592 40.800 0.019 0.000 1.138 205 D HN 0.676 nan 8.370 nan 0.000 0.461 206 G N 0.938 109.764 108.800 0.043 0.000 2.458 206 G HA2 -0.388 3.591 3.960 0.033 0.000 0.237 206 G HA3 -0.388 3.591 3.960 0.033 0.000 0.237 206 G C 0.679 175.622 174.900 0.070 0.000 1.113 206 G CA 0.286 45.409 45.100 0.038 0.000 0.655 206 G HN 0.438 nan 8.290 nan 0.000 0.513 207 K N 1.245 121.672 120.400 0.045 0.000 2.219 207 K HA 0.672 5.011 4.320 0.033 0.000 0.258 207 K C 0.418 177.021 176.600 0.005 0.000 1.008 207 K CA 0.512 56.806 56.287 0.010 0.000 0.928 207 K CB 1.054 33.541 32.500 -0.022 0.000 0.983 207 K HN 0.804 nan 8.250 nan 0.000 0.484 208 A N 1.481 124.223 122.820 -0.131 0.000 2.271 208 A HA 0.574 4.914 4.320 0.033 0.000 0.317 208 A C -0.546 176.898 177.584 -0.234 0.000 1.245 208 A CA -0.612 51.215 52.037 -0.350 0.000 0.857 208 A CB 0.093 18.714 19.000 -0.632 0.000 1.175 208 A HN 0.483 nan 8.150 nan 0.000 0.512 209 V N 0.436 120.324 119.914 -0.044 0.000 3.158 209 V HA 0.878 5.017 4.120 0.033 0.000 0.311 209 V C -0.326 175.932 176.094 0.274 0.000 1.181 209 V CA -1.182 61.211 62.300 0.154 0.000 1.054 209 V CB 1.752 33.623 31.823 0.080 0.000 1.085 209 V HN 0.964 nan 8.190 nan 0.000 0.446 210 R N -0.576 120.060 120.500 0.226 0.000 2.817 210 R HA 0.705 5.065 4.340 0.033 0.000 0.268 210 R C -1.357 175.030 176.300 0.146 0.000 1.027 210 R CA -0.834 55.356 56.100 0.151 0.000 0.928 210 R CB 2.329 32.544 30.300 -0.142 0.000 1.228 210 R HN 0.676 nan 8.270 nan 0.000 0.469 211 V N 1.870 121.880 119.914 0.160 0.000 2.763 211 V HA 0.135 4.275 4.120 0.033 0.000 0.306 211 V C -0.575 175.594 176.094 0.126 0.000 1.059 211 V CA 0.704 63.094 62.300 0.149 0.000 1.138 211 V CB 1.126 33.054 31.823 0.175 0.000 0.940 211 V HN 0.841 nan 8.190 nan 0.000 0.489 212 S N 7.340 123.117 115.700 0.127 0.000 2.536 212 S HA 0.694 5.184 4.470 0.033 0.000 0.298 212 S C -2.607 172.068 174.600 0.125 0.000 1.083 212 S CA -1.255 57.006 58.200 0.102 0.000 0.995 212 S CB 1.517 64.762 63.200 0.075 0.000 1.058 212 S HN 0.782 nan 8.310 nan 0.000 0.488 213 P HA 0.516 nan 4.420 nan 0.000 0.269 213 P C -0.044 177.296 177.300 0.067 0.000 1.215 213 P CA -0.023 63.111 63.100 0.056 0.000 0.780 213 P CB 0.315 32.027 31.700 0.021 0.000 0.898 214 G N 1.240 110.065 108.800 0.042 0.000 2.473 214 G HA2 0.350 4.330 3.960 0.033 0.000 0.298 214 G HA3 0.350 4.330 3.960 0.033 0.000 0.298 214 G C -0.680 174.209 174.900 -0.019 0.000 1.575 214 G CA -0.891 44.232 45.100 0.039 0.000 0.846 214 G HN 0.316 nan 8.290 nan 0.000 0.585 215 M N 1.517 121.102 119.600 -0.026 0.000 2.226 215 M HA -0.000 4.500 4.480 0.033 0.000 0.352 215 M C 0.962 177.211 176.300 -0.084 0.000 1.226 215 M CA 0.210 55.481 55.300 -0.048 0.000 0.943 215 M CB -0.364 32.224 32.600 -0.020 0.000 1.805 215 M HN 0.930 nan 8.290 nan 0.000 0.465 216 L N 2.364 123.504 121.223 -0.137 0.000 4.001 216 L HA -0.293 4.067 4.340 0.033 0.000 0.413 216 L C 1.112 177.790 176.870 -0.319 0.000 1.185 216 L CA 1.547 56.266 54.840 -0.201 0.000 0.963 216 L CB -2.211 39.796 42.059 -0.086 0.000 1.976 216 L HN 0.814 nan 8.230 nan 0.000 0.939 217 D N -1.276 118.881 120.400 -0.405 0.000 2.091 217 D HA -0.049 4.610 4.640 0.033 0.000 0.199 217 D C 2.017 177.874 176.300 -0.739 0.000 0.980 217 D CA 1.273 54.776 54.000 -0.829 0.000 0.831 217 D CB -0.406 39.984 40.800 -0.682 0.000 0.987 217 D HN 0.364 nan 8.370 nan 0.000 0.460 218 A N 0.649 123.192 122.820 -0.462 0.000 1.915 218 A HA -0.326 4.014 4.320 0.033 0.000 0.220 218 A C 2.211 179.585 177.584 -0.349 0.000 1.198 218 A CA 2.585 54.424 52.037 -0.329 0.000 0.647 218 A CB -0.995 17.860 19.000 -0.242 0.000 0.825 218 A HN 0.252 nan 8.150 nan 0.000 0.456 219 Q N -1.159 118.307 119.800 -0.557 0.000 2.369 219 Q HA 0.270 4.630 4.340 0.033 0.000 0.206 219 Q C 1.863 177.766 176.000 -0.162 0.000 0.963 219 Q CA 1.410 56.950 55.803 -0.439 0.000 0.894 219 Q CB -0.261 28.173 28.738 -0.506 0.000 0.965 219 Q HN 0.712 nan 8.270 nan 0.000 0.475 220 A N -1.002 121.686 122.820 -0.220 0.000 2.026 220 A HA 0.168 4.508 4.320 0.033 0.000 0.198 220 A C 0.525 178.167 177.584 0.098 0.000 1.390 220 A CA 0.324 52.341 52.037 -0.033 0.000 0.915 220 A CB 0.257 19.277 19.000 0.034 0.000 0.974 220 A HN 0.430 nan 8.150 nan 0.000 0.477 221 Y N -3.363 116.936 120.300 -0.002 0.000 2.926 221 Y HA 0.484 5.054 4.550 0.032 0.000 0.258 221 Y C 1.171 177.055 175.900 -0.027 0.000 1.110 221 Y CA -0.626 57.478 58.100 0.007 0.000 1.224 221 Y CB -0.724 37.752 38.460 0.027 0.000 1.276 221 Y HN 0.051 nan 8.280 nan 0.000 0.595 222 G N 1.564 110.240 108.800 -0.207 0.000 2.575 222 G HA2 -0.132 3.847 3.960 0.033 0.000 0.215 222 G HA3 -0.132 3.847 3.960 0.033 0.000 0.215 222 G C 0.425 175.256 174.900 -0.115 0.000 1.262 222 G CA 0.981 45.982 45.100 -0.164 0.000 0.807 222 G HN 0.150 nan 8.290 nan 0.000 0.567 223 V N 1.101 120.911 119.914 -0.174 0.000 2.832 223 V HA 0.062 4.202 4.120 0.033 0.000 0.299 223 V C -0.096 175.866 176.094 -0.220 0.000 1.201 223 V CA 1.023 63.154 62.300 -0.283 0.000 1.325 223 V CB 0.490 31.976 31.823 -0.562 0.000 0.871 223 V HN 0.429 nan 8.190 nan 0.000 0.509 224 K N 2.990 123.262 120.400 -0.213 0.000 2.397 224 K HA 0.731 5.071 4.320 0.033 0.000 0.253 224 K C -0.317 176.213 176.600 -0.117 0.000 0.932 224 K CA -0.419 55.755 56.287 -0.189 0.000 0.795 224 K CB 2.190 34.512 32.500 -0.297 0.000 1.159 224 K HN 0.840 nan 8.250 nan 0.000 0.424 225 T N 0.139 114.659 114.554 -0.055 0.000 2.762 225 T HA 0.489 4.859 4.350 0.033 0.000 0.301 225 T C -1.548 173.225 174.700 0.123 0.000 1.299 225 T CA -0.890 61.209 62.100 -0.003 0.000 1.005 225 T CB 0.858 69.670 68.868 -0.093 0.000 1.377 225 T HN 0.673 nan 8.240 nan 0.000 0.504 226 N N 0.601 119.373 118.700 0.121 0.000 2.485 226 N HA 0.425 5.185 4.740 0.033 0.000 0.280 226 N C 1.182 176.751 175.510 0.098 0.000 1.205 226 N CA -0.396 52.749 53.050 0.158 0.000 0.959 226 N CB 0.573 39.106 38.487 0.077 0.000 1.206 226 N HN 0.328 nan 8.380 nan 0.000 0.545 227 V N 0.160 120.121 119.914 0.077 0.000 2.343 227 V HA -0.267 3.873 4.120 0.033 0.000 0.247 227 V C 2.123 178.237 176.094 0.033 0.000 1.051 227 V CA 1.960 64.291 62.300 0.051 0.000 1.036 227 V CB -0.842 31.008 31.823 0.045 0.000 0.654 227 V HN 0.681 nan 8.190 nan 0.000 0.451 228 Q N -0.700 119.004 119.800 -0.161 0.000 2.014 228 Q HA -0.291 4.068 4.340 0.033 0.000 0.207 228 Q C 2.084 178.116 176.000 0.052 0.000 0.993 228 Q CA 2.295 57.982 55.803 -0.193 0.000 0.850 228 Q CB -0.368 28.171 28.738 -0.333 0.000 0.916 228 Q HN 0.609 nan 8.270 nan 0.000 0.417 229 D N -0.172 120.248 120.400 0.034 0.000 2.149 229 D HA -0.140 4.519 4.640 0.033 0.000 0.198 229 D C 1.702 178.109 176.300 0.179 0.000 0.990 229 D CA 0.908 54.961 54.000 0.088 0.000 0.839 229 D CB -0.052 40.770 40.800 0.036 0.000 0.948 229 D HN 0.070 nan 8.370 nan 0.000 0.460 230 M N 0.407 120.116 119.600 0.182 0.000 2.149 230 M HA -0.056 4.444 4.480 0.033 0.000 0.261 230 M C 1.963 178.415 176.300 0.253 0.000 1.064 230 M CA 0.905 56.363 55.300 0.264 0.000 1.102 230 M CB -0.912 31.816 32.600 0.214 0.000 1.369 230 M HN 0.031 nan 8.290 nan 0.000 0.408 231 A N -0.049 122.899 122.820 0.213 0.000 1.902 231 A HA -0.169 4.171 4.320 0.033 0.000 0.217 231 A C 2.066 179.706 177.584 0.093 0.000 1.181 231 A CA 1.810 53.941 52.037 0.157 0.000 0.623 231 A CB -0.801 18.348 19.000 0.248 0.000 0.818 231 A HN 0.600 nan 8.150 nan 0.000 0.443 232 N N -1.070 117.710 118.700 0.134 0.000 2.142 232 N HA -0.181 4.578 4.740 0.033 0.000 0.186 232 N C 1.717 177.298 175.510 0.119 0.000 1.023 232 N CA 1.339 54.444 53.050 0.093 0.000 0.852 232 N CB -0.408 38.143 38.487 0.106 0.000 0.998 232 N HN 0.830 nan 8.380 nan 0.000 0.424 233 W N 2.350 123.648 121.300 -0.004 0.000 2.317 233 W HA -0.233 4.446 4.660 0.031 0.000 0.318 233 W C 1.769 178.222 176.519 -0.111 0.000 1.227 233 W CA 1.080 58.414 57.345 -0.019 0.000 1.269 233 W CB -0.278 29.221 29.460 0.065 0.000 1.155 233 W HN -0.191 nan 8.180 nan 0.000 0.484 234 V N 1.735 121.536 119.914 -0.189 0.000 2.287 234 V HA -0.391 3.749 4.120 0.033 0.000 0.248 234 V C 2.507 178.218 176.094 -0.638 0.000 1.053 234 V CA 2.407 64.382 62.300 -0.542 0.000 1.027 234 V CB -0.892 30.721 31.823 -0.350 0.000 0.646 234 V HN 0.262 nan 8.190 nan 0.000 0.447 235 M N -0.625 118.755 119.600 -0.366 0.000 2.159 235 M HA -0.172 4.328 4.480 0.033 0.000 0.263 235 M C 2.226 178.317 176.300 -0.348 0.000 1.063 235 M CA 1.992 57.093 55.300 -0.331 0.000 1.110 235 M CB -0.435 32.051 32.600 -0.188 0.000 1.374 235 M HN 0.430 nan 8.290 nan 0.000 0.411 236 A N 0.095 122.720 122.820 -0.326 0.000 2.015 236 A HA -0.121 4.219 4.320 0.033 0.000 0.219 236 A C 1.754 179.092 177.584 -0.410 0.000 1.163 236 A CA 1.389 53.251 52.037 -0.292 0.000 0.646 236 A CB -0.661 18.223 19.000 -0.193 0.000 0.806 236 A HN 0.555 nan 8.150 nan 0.000 0.448 237 N N -0.966 117.352 118.700 -0.637 0.000 2.368 237 N HA -0.014 4.746 4.740 0.033 0.000 0.176 237 N C 1.827 176.993 175.510 -0.572 0.000 1.021 237 N CA 1.303 53.937 53.050 -0.694 0.000 0.888 237 N CB -0.099 37.783 38.487 -1.007 0.000 0.995 237 N HN 0.731 nan 8.380 nan 0.000 0.437 238 M N 0.261 119.464 119.600 -0.661 0.000 2.287 238 M HA 0.145 4.645 4.480 0.033 0.000 0.266 238 M C 0.224 176.375 176.300 -0.248 0.000 1.079 238 M CA 1.111 56.147 55.300 -0.440 0.000 1.146 238 M CB 0.418 32.651 32.600 -0.611 0.000 1.374 238 M HN -0.116 nan 8.290 nan 0.000 0.435 239 A N 1.648 124.315 122.820 -0.256 0.000 3.105 239 A HA 0.480 4.820 4.320 0.033 0.000 0.336 239 A C -2.231 175.253 177.584 -0.165 0.000 1.042 239 A CA -1.202 50.729 52.037 -0.177 0.000 0.851 239 A CB 0.039 18.946 19.000 -0.154 0.000 1.068 239 A HN 0.366 nan 8.150 nan 0.000 0.477 240 P HA -0.162 nan 4.420 nan 0.000 0.225 240 P C 1.277 178.519 177.300 -0.097 0.000 1.156 240 P CA 0.978 63.994 63.100 -0.140 0.000 0.787 240 P CB 0.219 31.837 31.700 -0.136 0.000 0.802 241 E N 1.746 121.894 120.200 -0.087 0.000 2.147 241 E HA -0.249 4.121 4.350 0.033 0.000 0.199 241 E C 0.912 177.476 176.600 -0.060 0.000 1.005 241 E CA 1.513 57.874 56.400 -0.066 0.000 0.810 241 E CB -1.553 28.110 29.700 -0.063 0.000 0.736 241 E HN 0.395 nan 8.360 nan 0.000 0.460 242 N N 0.532 119.191 118.700 -0.069 0.000 2.515 242 N HA 0.048 4.808 4.740 0.033 0.000 0.191 242 N C -0.368 175.111 175.510 -0.053 0.000 1.182 242 N CA -0.222 52.792 53.050 -0.060 0.000 0.879 242 N CB 0.575 39.020 38.487 -0.070 0.000 0.984 242 N HN -0.057 nan 8.380 nan 0.000 0.453 243 V N 1.490 121.372 119.914 -0.053 0.000 2.439 243 V HA 0.123 4.263 4.120 0.033 0.000 0.271 243 V C 1.208 177.286 176.094 -0.026 0.000 1.040 243 V CA -0.195 62.082 62.300 -0.038 0.000 1.002 243 V CB 0.740 32.540 31.823 -0.038 0.000 1.000 243 V HN 0.259 nan 8.190 nan 0.000 0.477 244 A N 4.460 127.268 122.820 -0.019 0.000 1.865 244 A HA -0.124 4.215 4.320 0.033 0.000 0.217 244 A C 1.290 178.866 177.584 -0.012 0.000 1.191 244 A CA 1.186 53.213 52.037 -0.016 0.000 0.623 244 A CB -0.261 18.731 19.000 -0.013 0.000 0.826 244 A HN 0.779 nan 8.150 nan 0.000 0.444 245 D N -0.887 119.509 120.400 -0.008 0.000 2.389 245 D HA 0.410 5.070 4.640 0.033 0.000 0.247 245 D C 1.263 177.560 176.300 -0.004 0.000 1.128 245 D CA 0.551 54.548 54.000 -0.005 0.000 0.884 245 D CB 1.505 42.305 40.800 -0.000 0.000 1.194 245 D HN 0.181 nan 8.370 nan 0.000 0.441 246 A N 3.123 125.940 122.820 -0.004 0.000 1.841 246 A HA -0.184 4.156 4.320 0.033 0.000 0.214 246 A C 2.201 179.787 177.584 0.003 0.000 1.195 246 A CA 2.109 54.144 52.037 -0.003 0.000 0.611 246 A CB -0.737 18.261 19.000 -0.003 0.000 0.835 246 A HN 0.670 nan 8.150 nan 0.000 0.443 247 S N 0.251 115.955 115.700 0.006 0.000 2.359 247 S HA -0.142 4.348 4.470 0.033 0.000 0.224 247 S C 1.944 176.557 174.600 0.021 0.000 1.035 247 S CA 1.372 59.580 58.200 0.013 0.000 1.018 247 S CB -0.829 62.377 63.200 0.011 0.000 0.876 247 S HN 0.395 nan 8.310 nan 0.000 0.448 248 L N 1.609 122.845 121.223 0.021 0.000 1.989 248 L HA -0.178 4.181 4.340 0.033 0.000 0.211 248 L C 2.879 179.763 176.870 0.023 0.000 1.071 248 L CA 2.027 56.888 54.840 0.034 0.000 0.749 248 L CB -0.613 41.468 42.059 0.037 0.000 0.890 248 L HN 0.423 nan 8.230 nan 0.000 0.431 249 K N -0.571 119.831 120.400 0.003 0.000 2.059 249 K HA -0.332 4.007 4.320 0.033 0.000 0.212 249 K C 2.108 178.703 176.600 -0.008 0.000 1.050 249 K CA 2.287 58.565 56.287 -0.015 0.000 0.927 249 K CB -0.058 32.430 32.500 -0.020 0.000 0.714 249 K HN 0.181 nan 8.250 nan 0.000 0.447 250 Q N -0.245 119.559 119.800 0.006 0.000 2.079 250 Q HA -0.065 4.295 4.340 0.033 0.000 0.200 250 Q C 1.885 177.909 176.000 0.039 0.000 0.974 250 Q CA 2.067 57.879 55.803 0.016 0.000 0.840 250 Q CB -0.750 28.000 28.738 0.020 0.000 0.898 250 Q HN 0.450 nan 8.270 nan 0.000 0.430 251 G N 0.439 109.271 108.800 0.052 0.000 2.513 251 G HA2 -0.286 3.694 3.960 0.033 0.000 0.219 251 G HA3 -0.286 3.694 3.960 0.033 0.000 0.219 251 G C 1.346 176.304 174.900 0.097 0.000 1.160 251 G CA 1.293 46.445 45.100 0.086 0.000 0.767 251 G HN 0.417 nan 8.290 nan 0.000 0.571 252 I N 1.800 122.401 120.570 0.053 0.000 2.286 252 I HA -0.076 4.114 4.170 0.033 0.000 0.248 252 I C 3.186 179.306 176.117 0.004 0.000 1.115 252 I CA 1.141 62.449 61.300 0.013 0.000 1.392 252 I CB -0.387 37.567 38.000 -0.077 0.000 1.065 252 I HN 0.239 nan 8.210 nan 0.000 0.418 253 A N 1.005 123.825 122.820 0.000 0.000 1.842 253 A HA -0.213 4.127 4.320 0.033 0.000 0.217 253 A C 2.307 179.909 177.584 0.029 0.000 1.206 253 A CA 1.885 53.917 52.037 -0.007 0.000 0.630 253 A CB -1.189 17.805 19.000 -0.009 0.000 0.839 253 A HN 0.378 nan 8.150 nan 0.000 0.447 254 L N -0.913 120.355 121.223 0.075 0.000 2.051 254 L HA -0.286 4.074 4.340 0.033 0.000 0.214 254 L C 3.047 180.058 176.870 0.234 0.000 1.076 254 L CA 1.465 56.392 54.840 0.146 0.000 0.758 254 L CB -0.849 41.316 42.059 0.178 0.000 0.890 254 L HN 0.508 nan 8.230 nan 0.000 0.433 255 A N -0.834 122.127 122.820 0.235 0.000 1.969 255 A HA -0.206 4.134 4.320 0.033 0.000 0.218 255 A C 2.136 179.924 177.584 0.340 0.000 1.169 255 A CA 1.329 53.570 52.037 0.340 0.000 0.635 255 A CB -0.318 18.929 19.000 0.412 0.000 0.810 255 A HN 0.497 nan 8.150 nan 0.000 0.445 256 Q N -0.139 119.757 119.800 0.161 0.000 2.319 256 Q HA 0.173 4.533 4.340 0.033 0.000 0.202 256 Q C 0.175 176.179 176.000 0.007 0.000 0.896 256 Q CA -0.301 55.535 55.803 0.056 0.000 0.942 256 Q CB 0.290 28.965 28.738 -0.105 0.000 1.083 256 Q HN 0.566 nan 8.270 nan 0.000 0.510 257 S N 0.704 116.393 115.700 -0.019 0.000 2.598 257 S HA 0.204 4.693 4.470 0.033 0.000 0.256 257 S C 0.015 174.462 174.600 -0.255 0.000 1.350 257 S CA 0.023 58.103 58.200 -0.201 0.000 0.984 257 S CB 0.460 63.451 63.200 -0.347 0.000 0.930 257 S HN 0.241 nan 8.310 nan 0.000 0.577 258 R N 0.324 120.607 120.500 -0.362 0.000 2.409 258 R HA 0.351 4.710 4.340 0.033 0.000 0.313 258 R C -0.675 175.458 176.300 -0.279 0.000 0.953 258 R CA -0.332 55.662 56.100 -0.177 0.000 0.849 258 R CB 0.681 30.932 30.300 -0.082 0.000 1.171 258 R HN 0.643 nan 8.270 nan 0.000 0.458 259 Y N 0.303 120.604 120.300 0.002 0.000 2.441 259 Y HA 0.210 4.780 4.550 0.033 0.000 0.288 259 Y C 0.192 175.855 175.900 -0.395 0.000 1.118 259 Y CA 0.191 58.142 58.100 -0.248 0.000 1.215 259 Y CB 0.520 38.788 38.460 -0.320 0.000 1.118 259 Y HN 0.429 nan 8.280 nan 0.000 0.547 260 W N -0.278 121.188 121.300 0.277 0.000 2.962 260 W HA 0.611 5.290 4.660 0.032 0.000 0.341 260 W C -0.438 176.187 176.519 0.177 0.000 1.155 260 W CA -1.225 56.233 57.345 0.190 0.000 1.165 260 W CB 1.004 30.550 29.460 0.143 0.000 1.435 260 W HN -0.535 nan 8.180 nan 0.000 0.546 261 R N 1.944 122.649 120.500 0.341 0.000 2.387 261 R HA 0.548 4.908 4.340 0.033 0.000 0.314 261 R C -1.258 175.045 176.300 0.005 0.000 0.958 261 R CA -0.704 55.418 56.100 0.037 0.000 0.846 261 R CB 0.927 31.190 30.300 -0.061 0.000 1.147 261 R HN 0.639 nan 8.270 nan 0.000 0.447 262 I N 5.147 125.667 120.570 -0.083 0.000 2.692 262 I HA 0.254 4.444 4.170 0.033 0.000 0.285 262 I C 1.092 177.146 176.117 -0.105 0.000 1.191 262 I CA 0.037 61.304 61.300 -0.055 0.000 1.128 262 I CB 1.210 39.204 38.000 -0.009 0.000 1.585 262 I HN 1.034 nan 8.210 nan 0.000 0.558 263 G N 3.203 111.930 108.800 -0.121 0.000 2.815 263 G HA2 -0.402 3.578 3.960 0.033 0.000 0.326 263 G HA3 -0.402 3.578 3.960 0.033 0.000 0.326 263 G C 1.253 176.048 174.900 -0.175 0.000 1.191 263 G CA 0.786 45.816 45.100 -0.116 0.000 0.965 263 G HN 0.494 nan 8.290 nan 0.000 0.564 264 S N 0.943 116.570 115.700 -0.121 0.000 2.428 264 S HA 0.266 4.756 4.470 0.033 0.000 0.230 264 S C 1.359 175.895 174.600 -0.107 0.000 1.014 264 S CA 1.935 60.079 58.200 -0.093 0.000 0.957 264 S CB -0.258 62.911 63.200 -0.051 0.000 0.784 264 S HN 1.200 nan 8.310 nan 0.000 0.499 265 M N -0.670 118.848 119.600 -0.136 0.000 2.811 265 M HA 0.727 5.227 4.480 0.033 0.000 0.303 265 M C -1.738 174.422 176.300 -0.232 0.000 1.227 265 M CA -0.989 54.285 55.300 -0.042 0.000 0.874 265 M CB 1.099 33.752 32.600 0.089 0.000 1.681 265 M HN -0.035 nan 8.290 nan 0.000 0.500 266 Y N -0.119 120.280 120.300 0.163 0.000 2.421 266 Y HA 0.454 5.024 4.550 0.033 0.000 0.339 266 Y C -0.839 175.205 175.900 0.240 0.000 0.996 266 Y CA -0.692 57.517 58.100 0.183 0.000 1.046 266 Y CB 2.139 40.681 38.460 0.137 0.000 1.226 266 Y HN 0.683 nan 8.280 nan 0.000 0.445 267 Q N 1.721 121.781 119.800 0.433 0.000 2.256 267 Q HA 0.660 5.020 4.340 0.033 0.000 0.254 267 Q C -0.196 176.078 176.000 0.457 0.000 0.916 267 Q CA -0.143 55.920 55.803 0.434 0.000 0.932 267 Q CB 1.297 30.312 28.738 0.461 0.000 1.207 267 Q HN 0.893 nan 8.270 nan 0.000 0.426 268 G N 1.981 111.035 108.800 0.423 0.000 3.108 268 G HA2 0.501 4.481 3.960 0.033 0.000 0.268 268 G HA3 0.501 4.481 3.960 0.033 0.000 0.268 268 G C -1.433 173.676 174.900 0.347 0.000 1.361 268 G CA -0.797 44.573 45.100 0.449 0.000 1.047 268 G HN 0.497 nan 8.290 nan 0.000 0.540 269 L N 1.585 123.013 121.223 0.341 0.000 2.342 269 L HA 0.433 4.792 4.340 0.033 0.000 0.285 269 L C 1.558 178.538 176.870 0.184 0.000 1.095 269 L CA 1.364 56.310 54.840 0.177 0.000 0.843 269 L CB -0.092 42.081 42.059 0.191 0.000 1.201 269 L HN 1.216 nan 8.230 nan 0.000 0.445 270 G N 2.452 111.306 108.800 0.090 0.000 3.548 270 G HA2 -0.331 3.648 3.960 0.033 0.000 0.224 270 G HA3 -0.331 3.648 3.960 0.033 0.000 0.224 270 G C 0.273 175.188 174.900 0.025 0.000 1.351 270 G CA 0.175 45.274 45.100 -0.002 0.000 0.905 270 G HN 0.484 nan 8.290 nan 0.000 0.561 271 W N 2.451 123.882 121.300 0.218 0.000 2.137 271 W HA 0.573 5.252 4.660 0.032 0.000 0.344 271 W C 0.731 177.391 176.519 0.236 0.000 1.286 271 W CA -0.182 57.284 57.345 0.202 0.000 1.240 271 W CB 0.442 29.992 29.460 0.149 0.000 1.141 271 W HN 0.248 nan 8.180 nan 0.000 0.579 272 E N 2.259 122.794 120.200 0.558 0.000 2.234 272 E HA 0.519 4.889 4.350 0.033 0.000 0.266 272 E C -1.052 175.830 176.600 0.470 0.000 0.877 272 E CA -1.129 55.560 56.400 0.482 0.000 0.758 272 E CB 1.894 31.866 29.700 0.454 0.000 1.170 272 E HN 0.220 nan 8.360 nan 0.000 0.415 273 M N 2.468 122.296 119.600 0.379 0.000 2.386 273 M HA 0.378 4.878 4.480 0.033 0.000 0.293 273 M C -1.414 175.092 176.300 0.343 0.000 1.120 273 M CA -0.407 55.072 55.300 0.298 0.000 0.909 273 M CB 1.769 34.482 32.600 0.188 0.000 1.661 273 M HN 0.279 nan 8.290 nan 0.000 0.452 274 L N 2.459 123.862 121.223 0.300 0.000 2.334 274 L HA 0.569 4.929 4.340 0.033 0.000 0.276 274 L C -0.017 177.027 176.870 0.290 0.000 1.014 274 L CA -0.620 54.389 54.840 0.282 0.000 0.815 274 L CB 1.264 43.408 42.059 0.140 0.000 1.268 274 L HN 0.594 nan 8.230 nan 0.000 0.428 275 N N 1.069 119.933 118.700 0.273 0.000 2.454 275 N HA -0.036 4.723 4.740 0.033 0.000 0.254 275 N C -0.972 174.704 175.510 0.277 0.000 1.228 275 N CA 0.076 53.254 53.050 0.213 0.000 0.900 275 N CB 0.922 39.502 38.487 0.156 0.000 1.089 275 N HN 0.597 nan 8.380 nan 0.000 0.449 276 W N 4.127 125.469 121.300 0.070 0.000 2.478 276 W HA 0.326 5.006 4.660 0.034 0.000 0.318 276 W C -2.222 174.330 176.519 0.054 0.000 1.062 276 W CA -1.508 55.887 57.345 0.083 0.000 1.210 276 W CB 1.242 30.758 29.460 0.092 0.000 1.325 276 W HN 0.386 nan 8.180 nan 0.000 0.496 277 P HA 0.339 nan 4.420 nan 0.000 0.279 277 P C -1.525 175.511 177.300 -0.440 0.000 1.252 277 P CA -0.273 62.054 63.100 -1.289 0.000 0.811 277 P CB 2.663 33.644 31.700 -1.200 0.000 1.035 278 V N 0.644 120.380 119.914 -0.296 0.000 2.808 278 V HA 0.244 4.384 4.120 0.033 0.000 0.308 278 V C -0.565 175.504 176.094 -0.042 0.000 1.099 278 V CA -0.836 61.426 62.300 -0.063 0.000 0.920 278 V CB 2.063 33.914 31.823 0.046 0.000 1.014 278 V HN 0.509 nan 8.190 nan 0.000 0.425 279 E N 3.224 123.364 120.200 -0.099 0.000 2.414 279 E HA 0.418 4.787 4.350 0.033 0.000 0.263 279 E C 1.054 177.484 176.600 -0.283 0.000 1.000 279 E CA 0.915 57.232 56.400 -0.139 0.000 0.914 279 E CB 1.607 31.232 29.700 -0.125 0.000 0.948 279 E HN 0.833 nan 8.360 nan 0.000 0.444 280 A N 4.240 126.748 122.820 -0.520 0.000 1.883 280 A HA -0.307 4.032 4.320 0.033 0.000 0.217 280 A C 1.580 178.901 177.584 -0.438 0.000 1.186 280 A CA 2.147 53.666 52.037 -0.863 0.000 0.624 280 A CB -0.710 17.620 19.000 -1.117 0.000 0.822 280 A HN 0.748 nan 8.150 nan 0.000 0.444 281 N N 0.059 118.587 118.700 -0.286 0.000 2.137 281 N HA -0.121 4.639 4.740 0.033 0.000 0.190 281 N C 1.580 176.994 175.510 -0.161 0.000 1.017 281 N CA 1.999 54.940 53.050 -0.181 0.000 0.859 281 N CB -0.974 37.437 38.487 -0.127 0.000 1.002 281 N HN 0.532 nan 8.380 nan 0.000 0.428 282 T N 0.485 114.936 114.554 -0.171 0.000 2.595 282 T HA -0.095 4.275 4.350 0.033 0.000 0.264 282 T C 2.120 176.730 174.700 -0.150 0.000 1.058 282 T CA 1.311 63.328 62.100 -0.137 0.000 1.166 282 T CB -0.686 68.108 68.868 -0.124 0.000 0.863 282 T HN -0.018 nan 8.240 nan 0.000 0.415 283 V N 1.149 120.922 119.914 -0.235 0.000 2.233 283 V HA -0.179 3.961 4.120 0.033 0.000 0.247 283 V C 2.727 178.749 176.094 -0.120 0.000 1.050 283 V CA 1.519 63.675 62.300 -0.239 0.000 1.010 283 V CB -0.837 30.676 31.823 -0.517 0.000 0.637 283 V HN 0.294 nan 8.190 nan 0.000 0.444 284 V N -0.096 119.722 119.914 -0.160 0.000 2.282 284 V HA -0.357 3.782 4.120 0.033 0.000 0.249 284 V C 2.503 178.552 176.094 -0.075 0.000 1.057 284 V CA 2.564 64.800 62.300 -0.107 0.000 1.032 284 V CB -0.628 31.116 31.823 -0.130 0.000 0.645 284 V HN 0.722 nan 8.190 nan 0.000 0.447 285 E N 0.192 120.343 120.200 -0.081 0.000 2.038 285 E HA -0.227 4.143 4.350 0.033 0.000 0.195 285 E C 2.186 178.759 176.600 -0.045 0.000 1.000 285 E CA 1.585 57.948 56.400 -0.061 0.000 0.803 285 E CB -0.546 29.115 29.700 -0.064 0.000 0.750 285 E HN 0.591 nan 8.360 nan 0.000 0.448 286 G N 0.097 108.875 108.800 -0.037 0.000 2.535 286 G HA2 -0.229 3.750 3.960 0.033 0.000 0.218 286 G HA3 -0.229 3.750 3.960 0.033 0.000 0.218 286 G C 1.506 176.403 174.900 -0.004 0.000 1.122 286 G CA 0.948 46.038 45.100 -0.015 0.000 0.769 286 G HN 0.405 nan 8.290 nan 0.000 0.549 287 S N -0.654 115.043 115.700 -0.004 0.000 2.575 287 S HA 0.101 4.590 4.470 0.033 0.000 0.215 287 S C 0.448 175.015 174.600 -0.054 0.000 0.966 287 S CA 0.012 58.201 58.200 -0.018 0.000 0.911 287 S CB 0.117 63.315 63.200 -0.003 0.000 0.780 287 S HN 0.334 nan 8.310 nan 0.000 0.514 288 D N 1.039 121.411 120.400 -0.048 0.000 2.382 288 D HA 0.294 4.953 4.640 0.033 0.000 0.245 288 D C 0.901 177.173 176.300 -0.048 0.000 1.120 288 D CA 0.004 53.975 54.000 -0.048 0.000 0.890 288 D CB 1.114 41.891 40.800 -0.038 0.000 1.201 288 D HN 0.029 nan 8.370 nan 0.000 0.433 289 S N 1.725 117.398 115.700 -0.044 0.000 2.469 289 S HA -0.156 4.334 4.470 0.033 0.000 0.238 289 S C 1.544 176.128 174.600 -0.027 0.000 0.998 289 S CA 0.669 58.845 58.200 -0.040 0.000 0.957 289 S CB -0.192 62.991 63.200 -0.028 0.000 0.764 289 S HN 0.606 nan 8.310 nan 0.000 0.514 290 K N 0.911 121.297 120.400 -0.023 0.000 2.525 290 K HA 0.046 4.385 4.320 0.033 0.000 0.192 290 K C 0.967 177.555 176.600 -0.020 0.000 1.029 290 K CA 0.708 56.986 56.287 -0.015 0.000 1.029 290 K CB 0.148 32.641 32.500 -0.012 0.000 0.814 290 K HN 0.307 nan 8.250 nan 0.000 0.503 291 V N -0.768 119.128 119.914 -0.030 0.000 3.029 291 V HA 0.183 4.322 4.120 0.033 0.000 0.230 291 V C 2.341 178.407 176.094 -0.047 0.000 1.254 291 V CA 0.541 62.820 62.300 -0.035 0.000 1.276 291 V CB -0.376 31.425 31.823 -0.035 0.000 1.080 291 V HN 0.264 nan 8.190 nan 0.000 0.495 292 A N 1.089 123.869 122.820 -0.067 0.000 1.940 292 A HA -0.059 4.280 4.320 0.033 0.000 0.219 292 A C 1.910 179.427 177.584 -0.112 0.000 1.176 292 A CA 1.939 53.905 52.037 -0.118 0.000 0.631 292 A CB -0.677 18.221 19.000 -0.170 0.000 0.814 292 A HN 0.586 nan 8.150 nan 0.000 0.446 293 L N -0.697 120.494 121.223 -0.052 0.000 2.653 293 L HA 0.398 4.758 4.340 0.033 0.000 0.232 293 L C 0.758 177.638 176.870 0.017 0.000 1.169 293 L CA -0.057 54.789 54.840 0.009 0.000 0.951 293 L CB -0.353 41.724 42.059 0.031 0.000 1.181 293 L HN 0.282 nan 8.230 nan 0.000 0.460 294 A N 1.178 123.992 122.820 -0.011 0.000 2.301 294 A HA 0.651 4.991 4.320 0.033 0.000 0.312 294 A C -2.333 175.224 177.584 -0.046 0.000 1.182 294 A CA -1.483 50.546 52.037 -0.014 0.000 0.826 294 A CB 0.128 19.113 19.000 -0.025 0.000 1.134 294 A HN -0.060 nan 8.150 nan 0.000 0.501 295 P HA 0.228 nan 4.420 nan 0.000 0.269 295 P C -1.029 176.122 177.300 -0.249 0.000 1.252 295 P CA 0.459 63.435 63.100 -0.206 0.000 0.780 295 P CB 0.420 31.976 31.700 -0.240 0.000 0.829 296 L N 6.170 127.244 121.223 -0.249 0.000 2.408 296 L HA 0.453 4.813 4.340 0.033 0.000 0.268 296 L C -2.107 174.622 176.870 -0.235 0.000 0.986 296 L CA -2.412 52.308 54.840 -0.200 0.000 0.820 296 L CB 3.016 45.005 42.059 -0.118 0.000 1.303 296 L HN 0.134 nan 8.230 nan 0.000 0.411 297 P HA 0.111 nan 4.420 nan 0.000 0.271 297 P C -0.956 176.260 177.300 -0.140 0.000 1.244 297 P CA -0.166 62.818 63.100 -0.194 0.000 0.793 297 P CB 1.805 33.427 31.700 -0.129 0.000 0.984 298 V N 0.565 120.409 119.914 -0.117 0.000 2.888 298 V HA 0.295 4.435 4.120 0.033 0.000 0.309 298 V C -0.856 175.297 176.094 0.099 0.000 1.114 298 V CA -0.868 61.407 62.300 -0.043 0.000 0.940 298 V CB 2.612 34.320 31.823 -0.191 0.000 1.021 298 V HN 0.204 nan 8.190 nan 0.000 0.426 299 V N 5.711 125.733 119.914 0.180 0.000 2.384 299 V HA 0.470 4.609 4.120 0.033 0.000 0.287 299 V C 0.101 176.401 176.094 0.344 0.000 1.020 299 V CA -0.520 61.912 62.300 0.219 0.000 0.850 299 V CB 1.597 33.492 31.823 0.119 0.000 0.987 299 V HN 0.931 nan 8.190 nan 0.000 0.436 300 E N 4.316 124.730 120.200 0.357 0.000 2.313 300 E HA 0.401 4.771 4.350 0.033 0.000 0.272 300 E C -0.945 175.680 176.600 0.041 0.000 1.038 300 E CA -0.457 56.051 56.400 0.181 0.000 0.863 300 E CB 2.150 31.830 29.700 -0.035 0.000 1.060 300 E HN 0.528 nan 8.360 nan 0.000 0.402 301 V N 4.352 124.237 119.914 -0.047 0.000 2.333 301 V HA 0.400 4.540 4.120 0.033 0.000 0.274 301 V C -1.228 174.794 176.094 -0.119 0.000 1.028 301 V CA -0.617 61.655 62.300 -0.046 0.000 0.851 301 V CB 0.809 32.621 31.823 -0.019 0.000 1.000 301 V HN 0.625 nan 8.190 nan 0.000 0.456 302 N N 6.568 125.222 118.700 -0.077 0.000 2.491 302 N HA 0.670 5.429 4.740 0.033 0.000 0.274 302 N C -2.663 172.820 175.510 -0.044 0.000 1.023 302 N CA -0.908 52.098 53.050 -0.073 0.000 0.902 302 N CB 2.124 40.575 38.487 -0.061 0.000 1.267 302 N HN 0.668 nan 8.380 nan 0.000 0.503 303 P HA 0.506 nan 4.420 nan 0.000 0.282 303 P C -2.762 174.471 177.300 -0.111 0.000 1.259 303 P CA -1.425 61.634 63.100 -0.069 0.000 0.826 303 P CB -0.058 31.612 31.700 -0.050 0.000 1.064 304 P HA 0.004 nan 4.420 nan 0.000 0.255 304 P C -0.265 176.878 177.300 -0.261 0.000 1.173 304 P CA 0.322 63.242 63.100 -0.300 0.000 0.780 304 P CB -0.364 31.040 31.700 -0.493 0.000 0.758 305 A N 7.673 130.361 122.820 -0.221 0.000 2.546 305 A HA 0.266 4.606 4.320 0.033 0.000 0.243 305 A C -1.697 175.762 177.584 -0.208 0.000 1.063 305 A CA -0.885 51.043 52.037 -0.182 0.000 0.757 305 A CB -0.951 17.947 19.000 -0.170 0.000 0.991 305 A HN 0.400 nan 8.150 nan 0.000 0.503 306 P HA 0.222 nan 4.420 nan 0.000 0.272 306 P C -2.656 174.566 177.300 -0.129 0.000 1.230 306 P CA -1.510 61.510 63.100 -0.134 0.000 0.788 306 P CB -0.604 31.039 31.700 -0.095 0.000 0.949 307 P HA -0.099 nan 4.420 nan 0.000 0.257 307 P C -0.129 177.110 177.300 -0.101 0.000 1.162 307 P CA 0.572 63.609 63.100 -0.106 0.000 0.762 307 P CB -0.183 31.462 31.700 -0.091 0.000 0.753 308 V N 2.821 122.669 119.914 -0.111 0.000 2.407 308 V HA 0.298 4.438 4.120 0.033 0.000 0.278 308 V C 1.286 177.339 176.094 -0.069 0.000 1.037 308 V CA -0.408 61.838 62.300 -0.090 0.000 0.900 308 V CB 1.563 33.321 31.823 -0.107 0.000 0.983 308 V HN 0.190 nan 8.190 nan 0.000 0.459 309 K N 4.921 125.292 120.400 -0.048 0.000 2.063 309 K HA 0.111 4.451 4.320 0.033 0.000 0.208 309 K C 1.479 178.072 176.600 -0.011 0.000 1.048 309 K CA 1.993 58.258 56.287 -0.037 0.000 0.928 309 K CB -0.528 31.959 32.500 -0.022 0.000 0.713 309 K HN 1.025 nan 8.250 nan 0.000 0.442 310 A N 0.791 123.632 122.820 0.036 0.000 3.135 310 A HA 0.317 4.657 4.320 0.033 0.000 0.253 310 A C -0.574 177.115 177.584 0.176 0.000 1.638 310 A CA -0.257 51.865 52.037 0.142 0.000 1.295 310 A CB -0.271 18.820 19.000 0.152 0.000 1.106 310 A HN 0.092 nan 8.150 nan 0.000 0.648 311 S N -0.096 115.660 115.700 0.092 0.000 2.638 311 S HA 0.551 5.040 4.470 0.033 0.000 0.302 311 S C -0.807 173.834 174.600 0.068 0.000 1.096 311 S CA -0.606 57.658 58.200 0.106 0.000 0.953 311 S CB 1.126 64.322 63.200 -0.008 0.000 1.107 311 S HN 0.662 nan 8.310 nan 0.000 0.503 312 W N 3.779 125.043 121.300 -0.060 0.000 2.316 312 W HA 0.521 5.201 4.660 0.033 0.000 0.339 312 W C -0.842 175.505 176.519 -0.286 0.000 1.002 312 W CA -0.739 56.481 57.345 -0.208 0.000 1.465 312 W CB 0.435 29.854 29.460 -0.069 0.000 1.300 312 W HN 0.473 nan 8.180 nan 0.000 0.378 313 V N 8.438 127.973 119.914 -0.632 0.000 2.481 313 V HA 0.604 4.744 4.120 0.033 0.000 0.286 313 V C -0.534 175.301 176.094 -0.432 0.000 1.042 313 V CA 0.134 62.141 62.300 -0.488 0.000 0.928 313 V CB 1.453 32.835 31.823 -0.735 0.000 0.986 313 V HN 0.726 nan 8.190 nan 0.000 0.462 314 H N 3.201 122.292 119.070 0.035 0.000 2.883 314 H HA 0.764 5.340 4.556 0.032 0.000 0.277 314 H C -1.728 173.805 175.328 0.341 0.000 1.451 314 H CA -1.328 54.800 56.048 0.134 0.000 1.157 314 H CB 1.440 31.214 29.762 0.020 0.000 1.851 314 H HN 0.751 nan 8.280 nan 0.000 0.566 315 K N 0.497 120.879 120.400 -0.029 0.000 2.592 315 K HA 0.368 4.708 4.320 0.033 0.000 0.259 315 K C -1.140 175.446 176.600 -0.024 0.000 0.937 315 K CA 0.327 56.557 56.287 -0.095 0.000 0.874 315 K CB 1.261 33.733 32.500 -0.047 0.000 1.339 315 K HN 1.139 nan 8.250 nan 0.000 0.425 316 T N -0.148 114.421 114.554 0.024 0.000 2.881 316 T HA 0.877 5.247 4.350 0.033 0.000 0.278 316 T C 0.318 175.077 174.700 0.099 0.000 0.982 316 T CA -0.367 61.832 62.100 0.165 0.000 0.989 316 T CB 1.580 70.493 68.868 0.075 0.000 1.058 316 T HN 0.715 nan 8.240 nan 0.000 0.529 317 G N -0.105 108.768 108.800 0.122 0.000 2.768 317 G HA2 0.560 4.540 3.960 0.033 0.000 0.297 317 G HA3 0.560 4.540 3.960 0.033 0.000 0.297 317 G C -1.370 173.609 174.900 0.131 0.000 1.430 317 G CA -0.871 44.306 45.100 0.129 0.000 1.030 317 G HN 0.910 nan 8.290 nan 0.000 0.553 318 S N -0.318 115.457 115.700 0.125 0.000 2.550 318 S HA 0.888 5.378 4.470 0.033 0.000 0.270 318 S C -0.122 174.545 174.600 0.111 0.000 1.145 318 S CA -0.494 57.784 58.200 0.131 0.000 0.852 318 S CB 2.043 65.292 63.200 0.082 0.000 1.119 318 S HN 1.434 nan 8.310 nan 0.000 0.465 319 T N -2.058 112.591 114.554 0.158 0.000 2.742 319 T HA 0.709 5.079 4.350 0.033 0.000 0.282 319 T C 1.395 176.179 174.700 0.139 0.000 1.025 319 T CA -0.216 61.955 62.100 0.118 0.000 1.020 319 T CB 0.741 69.723 68.868 0.189 0.000 1.317 319 T HN 0.676 nan 8.240 nan 0.000 0.538 320 G N 0.016 108.883 108.800 0.111 0.000 2.513 320 G HA2 0.113 4.093 3.960 0.033 0.000 0.219 320 G HA3 0.113 4.093 3.960 0.033 0.000 0.219 320 G C 1.108 176.081 174.900 0.122 0.000 1.160 320 G CA 0.781 45.939 45.100 0.096 0.000 0.767 320 G HN 1.298 nan 8.290 nan 0.000 0.571 321 G N -1.475 107.435 108.800 0.183 0.000 3.735 321 G HA2 0.499 4.479 3.960 0.033 0.000 0.283 321 G HA3 0.499 4.479 3.960 0.033 0.000 0.283 321 G C -0.503 174.385 174.900 -0.021 0.000 1.007 321 G CA -0.522 44.615 45.100 0.062 0.000 0.821 321 G HN 0.190 nan 8.290 nan 0.000 0.505 322 F N -0.110 119.942 119.950 0.170 0.000 2.579 322 F HA 0.745 5.291 4.527 0.032 0.000 0.324 322 F C 0.451 176.381 175.800 0.216 0.000 1.058 322 F CA -0.873 57.268 58.000 0.235 0.000 0.944 322 F CB 2.654 41.804 39.000 0.249 0.000 1.245 322 F HN 0.027 nan 8.300 nan 0.000 0.477 323 G N 0.738 109.812 108.800 0.457 0.000 2.739 323 G HA2 0.581 4.561 3.960 0.033 0.000 0.291 323 G HA3 0.581 4.561 3.960 0.033 0.000 0.291 323 G C -1.761 173.321 174.900 0.303 0.000 1.478 323 G CA -0.580 44.699 45.100 0.299 0.000 1.062 323 G HN 0.587 nan 8.290 nan 0.000 0.532 324 S N 0.157 115.994 115.700 0.229 0.000 2.627 324 S HA 0.826 5.316 4.470 0.033 0.000 0.283 324 S C -1.793 172.971 174.600 0.272 0.000 1.127 324 S CA -0.735 57.607 58.200 0.236 0.000 0.863 324 S CB 2.194 65.526 63.200 0.219 0.000 1.121 324 S HN 0.882 nan 8.310 nan 0.000 0.479 325 Y N 0.881 121.252 120.300 0.118 0.000 2.409 325 Y HA 0.497 5.066 4.550 0.032 0.000 0.321 325 Y C -1.633 174.370 175.900 0.172 0.000 1.209 325 Y CA -0.884 57.289 58.100 0.122 0.000 1.086 325 Y CB 0.782 39.305 38.460 0.105 0.000 1.320 325 Y HN 0.747 nan 8.280 nan 0.000 0.440 326 V N 2.300 121.904 119.914 -0.518 0.000 2.876 326 V HA 1.101 5.241 4.120 0.033 0.000 0.312 326 V C -1.196 174.611 176.094 -0.479 0.000 1.085 326 V CA -0.158 61.953 62.300 -0.315 0.000 0.945 326 V CB 1.297 33.187 31.823 0.111 0.000 1.017 326 V HN 1.588 nan 8.190 nan 0.000 0.428 327 A N 3.659 126.290 122.820 -0.315 0.000 2.612 327 A HA 1.044 5.384 4.320 0.033 0.000 0.293 327 A C -1.238 176.125 177.584 -0.368 0.000 1.075 327 A CA -0.245 51.482 52.037 -0.517 0.000 0.680 327 A CB 1.884 20.374 19.000 -0.851 0.000 1.279 327 A HN 2.437 nan 8.150 nan 0.000 0.411 328 F N -0.448 119.041 119.950 -0.769 0.000 2.688 328 F HA 0.523 5.070 4.527 0.033 0.000 0.332 328 F C -1.243 174.207 175.800 -0.583 0.000 1.131 328 F CA -0.976 56.673 58.000 -0.585 0.000 1.113 328 F CB 0.194 38.942 39.000 -0.420 0.000 1.359 328 F HN 0.701 nan 8.300 nan 0.000 0.551 329 I N 4.353 124.625 120.570 -0.496 0.000 2.301 329 I HA 0.566 4.756 4.170 0.033 0.000 0.292 329 I C -2.216 173.759 176.117 -0.237 0.000 1.046 329 I CA -2.071 58.927 61.300 -0.504 0.000 1.282 329 I CB 1.360 38.838 38.000 -0.871 0.000 1.409 329 I HN 0.357 nan 8.210 nan 0.000 0.484 330 P HA -0.146 nan 4.420 nan 0.000 0.218 330 P C 1.205 178.466 177.300 -0.066 0.000 1.149 330 P CA 1.090 64.172 63.100 -0.031 0.000 0.817 330 P CB 0.276 31.957 31.700 -0.031 0.000 0.785 331 E N 0.546 120.705 120.200 -0.069 0.000 2.106 331 E HA -0.133 4.237 4.350 0.033 0.000 0.192 331 E C 0.728 177.308 176.600 -0.033 0.000 0.984 331 E CA 1.205 57.592 56.400 -0.023 0.000 0.806 331 E CB -0.465 29.265 29.700 0.050 0.000 0.750 331 E HN 0.007 nan 8.360 nan 0.000 0.458 332 K N 1.506 121.861 120.400 -0.074 0.000 3.127 332 K HA 0.036 4.375 4.320 0.033 0.000 0.236 332 K C -0.393 176.156 176.600 -0.085 0.000 1.271 332 K CA 0.175 56.426 56.287 -0.060 0.000 1.224 332 K CB 0.467 32.936 32.500 -0.052 0.000 1.482 332 K HN 0.166 nan 8.250 nan 0.000 0.435 333 Q N -0.153 119.592 119.800 -0.092 0.000 2.245 333 Q HA -0.231 4.129 4.340 0.033 0.000 0.279 333 Q C 0.174 176.110 176.000 -0.106 0.000 1.072 333 Q CA 1.438 57.174 55.803 -0.112 0.000 0.958 333 Q CB -1.927 26.729 28.738 -0.137 0.000 1.368 333 Q HN 0.697 nan 8.270 nan 0.000 0.558 334 I N -6.194 114.326 120.570 -0.084 0.000 3.174 334 I HA 0.985 5.175 4.170 0.033 0.000 0.313 334 I C 0.087 176.167 176.117 -0.062 0.000 1.155 334 I CA -0.902 60.371 61.300 -0.045 0.000 0.977 334 I CB 2.202 40.223 38.000 0.035 0.000 1.248 334 I HN 0.185 nan 8.210 nan 0.000 0.453 335 G N 2.640 111.416 108.800 -0.040 0.000 2.411 335 G HA2 0.473 4.452 3.960 0.033 0.000 0.295 335 G HA3 0.473 4.452 3.960 0.033 0.000 0.295 335 G C -2.182 172.712 174.900 -0.009 0.000 1.542 335 G CA -0.504 44.574 45.100 -0.036 0.000 0.814 335 G HN 0.698 nan 8.290 nan 0.000 0.557 336 I N -0.257 120.312 120.570 -0.001 0.000 3.108 336 I HA 0.832 5.022 4.170 0.033 0.000 0.312 336 I C -1.074 175.089 176.117 0.077 0.000 1.095 336 I CA -1.215 60.124 61.300 0.064 0.000 1.000 336 I CB 2.284 40.346 38.000 0.104 0.000 1.229 336 I HN 0.381 nan 8.210 nan 0.000 0.454 337 V N 5.503 125.494 119.914 0.128 0.000 2.569 337 V HA 0.433 4.573 4.120 0.033 0.000 0.301 337 V C -0.641 175.555 176.094 0.170 0.000 1.044 337 V CA -0.451 61.932 62.300 0.139 0.000 0.874 337 V CB 1.826 33.735 31.823 0.144 0.000 1.002 337 V HN 0.636 nan 8.190 nan 0.000 0.424 338 M N 6.073 125.783 119.600 0.184 0.000 2.046 338 M HA 0.567 5.067 4.480 0.033 0.000 0.309 338 M C -1.160 175.218 176.300 0.129 0.000 0.935 338 M CA -0.083 55.330 55.300 0.188 0.000 0.915 338 M CB 1.636 34.394 32.600 0.264 0.000 1.474 338 M HN 0.413 nan 8.290 nan 0.000 0.415 339 L N 3.079 124.280 121.223 -0.035 0.000 2.282 339 L HA 0.904 5.264 4.340 0.033 0.000 0.288 339 L C -0.162 176.595 176.870 -0.188 0.000 1.033 339 L CA -0.605 54.081 54.840 -0.256 0.000 0.807 339 L CB 1.465 43.013 42.059 -0.852 0.000 1.209 339 L HN 0.745 nan 8.230 nan 0.000 0.423 340 A N 2.335 125.294 122.820 0.231 0.000 2.414 340 A HA 0.512 4.852 4.320 0.033 0.000 0.306 340 A C -0.387 177.555 177.584 0.598 0.000 1.054 340 A CA -0.813 51.481 52.037 0.428 0.000 0.724 340 A CB 1.116 20.355 19.000 0.398 0.000 1.267 340 A HN 0.736 nan 8.150 nan 0.000 0.418 341 N N 1.477 120.466 118.700 0.482 0.000 3.259 341 N HA 0.283 5.043 4.740 0.033 0.000 0.308 341 N C -0.393 175.101 175.510 -0.026 0.000 1.334 341 N CA 0.292 53.332 53.050 -0.016 0.000 1.202 341 N CB 0.561 39.032 38.487 -0.027 0.000 1.485 341 N HN 0.568 nan 8.380 nan 0.000 0.549 342 T N -1.760 112.842 114.554 0.080 0.000 2.770 342 T HA 0.278 4.647 4.350 0.033 0.000 0.323 342 T C -1.954 172.896 174.700 0.250 0.000 1.683 342 T CA -0.593 61.592 62.100 0.142 0.000 1.024 342 T CB 0.988 69.950 68.868 0.157 0.000 1.557 342 T HN 0.096 nan 8.240 nan 0.000 0.494 343 S N 1.955 117.785 115.700 0.216 0.000 2.474 343 S HA 0.753 5.242 4.470 0.033 0.000 0.321 343 S C -1.397 173.349 174.600 0.242 0.000 1.080 343 S CA -0.603 57.722 58.200 0.209 0.000 1.106 343 S CB -0.151 63.129 63.200 0.135 0.000 0.984 343 S HN 0.595 nan 8.310 nan 0.000 0.464 344 Y N 2.390 122.726 120.300 0.059 0.000 2.512 344 Y HA 0.731 5.300 4.550 0.032 0.000 0.348 344 Y C -2.986 172.926 175.900 0.020 0.000 0.990 344 Y CA -3.269 54.851 58.100 0.034 0.000 1.033 344 Y CB -0.277 38.200 38.460 0.028 0.000 1.259 344 Y HN 0.354 nan 8.280 nan 0.000 0.461 345 P HA -0.118 nan 4.420 nan 0.000 0.257 345 P C 0.386 177.569 177.300 -0.194 0.000 1.144 345 P CA 0.769 63.834 63.100 -0.058 0.000 0.761 345 P CB 0.644 32.361 31.700 0.027 0.000 0.734 346 N N 5.238 123.825 118.700 -0.187 0.000 2.061 346 N HA -0.159 4.600 4.740 0.033 0.000 0.193 346 N C -0.863 174.522 175.510 -0.209 0.000 1.030 346 N CA 1.852 54.767 53.050 -0.225 0.000 0.856 346 N CB -1.596 36.800 38.487 -0.152 0.000 1.023 346 N HN 0.441 nan 8.380 nan 0.000 0.424 347 P HA -0.056 nan 4.420 nan 0.000 0.219 347 P C 0.976 178.216 177.300 -0.100 0.000 1.146 347 P CA 1.244 64.280 63.100 -0.107 0.000 0.808 347 P CB -0.056 31.605 31.700 -0.066 0.000 0.779 348 A N 0.119 122.897 122.820 -0.069 0.000 1.929 348 A HA -0.174 4.165 4.320 0.033 0.000 0.216 348 A C 2.209 179.799 177.584 0.010 0.000 1.176 348 A CA 1.122 53.170 52.037 0.018 0.000 0.628 348 A CB -0.835 18.269 19.000 0.174 0.000 0.816 348 A HN 0.107 nan 8.150 nan 0.000 0.444 349 R N -0.397 120.020 120.500 -0.138 0.000 2.073 349 R HA -0.104 4.256 4.340 0.033 0.000 0.234 349 R C 2.057 178.197 176.300 -0.266 0.000 1.134 349 R CA 1.586 57.582 56.100 -0.174 0.000 0.952 349 R CB -1.057 29.008 30.300 -0.391 0.000 0.850 349 R HN 0.492 nan 8.270 nan 0.000 0.433 350 V N 1.123 120.775 119.914 -0.437 0.000 2.809 350 V HA -0.150 3.990 4.120 0.033 0.000 0.256 350 V C 2.019 178.102 176.094 -0.018 0.000 1.080 350 V CA 1.795 63.904 62.300 -0.319 0.000 1.102 350 V CB -0.090 31.575 31.823 -0.264 0.000 0.705 350 V HN 0.349 nan 8.190 nan 0.000 0.475 351 E N 0.726 120.877 120.200 -0.083 0.000 2.007 351 E HA -0.171 4.199 4.350 0.033 0.000 0.194 351 E C 2.271 178.723 176.600 -0.247 0.000 0.999 351 E CA 1.653 57.992 56.400 -0.103 0.000 0.811 351 E CB -0.534 29.096 29.700 -0.117 0.000 0.762 351 E HN 0.668 nan 8.360 nan 0.000 0.450 352 A N 1.362 124.006 122.820 -0.292 0.000 1.927 352 A HA -0.263 4.076 4.320 0.033 0.000 0.220 352 A C 2.440 180.002 177.584 -0.036 0.000 1.185 352 A CA 2.505 54.355 52.037 -0.312 0.000 0.639 352 A CB -1.185 17.762 19.000 -0.089 0.000 0.820 352 A HN 0.483 nan 8.150 nan 0.000 0.451 353 A N -1.524 121.387 122.820 0.152 0.000 1.859 353 A HA -0.199 4.140 4.320 0.033 0.000 0.217 353 A C 2.117 179.919 177.584 0.363 0.000 1.198 353 A CA 1.852 54.081 52.037 0.319 0.000 0.629 353 A CB -1.126 18.212 19.000 0.562 0.000 0.830 353 A HN 0.706 nan 8.150 nan 0.000 0.446 354 Y N 0.400 120.900 120.300 0.333 0.000 2.062 354 Y HA -0.385 4.185 4.550 0.034 0.000 0.276 354 Y C 2.463 178.566 175.900 0.338 0.000 1.189 354 Y CA 2.517 60.837 58.100 0.367 0.000 1.130 354 Y CB -0.621 37.998 38.460 0.266 0.000 0.959 354 Y HN 0.589 nan 8.280 nan 0.000 0.499 355 H N -0.970 118.291 119.070 0.317 0.000 2.296 355 H HA -0.289 4.285 4.556 0.032 0.000 0.291 355 H C 2.229 177.617 175.328 0.101 0.000 1.074 355 H CA 1.739 57.899 56.048 0.186 0.000 1.176 355 H CB -0.712 29.133 29.762 0.138 0.000 1.357 355 H HN 0.511 nan 8.280 nan 0.000 0.520 356 I N 0.154 120.871 120.570 0.246 0.000 2.315 356 I HA -0.230 3.959 4.170 0.033 0.000 0.251 356 I C 2.150 178.311 176.117 0.074 0.000 1.125 356 I CA 1.575 62.948 61.300 0.121 0.000 1.392 356 I CB -0.421 37.644 38.000 0.109 0.000 1.065 356 I HN 0.205 nan 8.210 nan 0.000 0.424 357 L N 0.838 122.115 121.223 0.090 0.000 2.068 357 L HA -0.088 4.272 4.340 0.033 0.000 0.204 357 L C 2.745 179.600 176.870 -0.026 0.000 1.076 357 L CA 1.718 56.568 54.840 0.016 0.000 0.753 357 L CB -0.674 41.392 42.059 0.012 0.000 0.910 357 L HN 0.533 nan 8.230 nan 0.000 0.439 358 E N 0.404 120.570 120.200 -0.056 0.000 2.478 358 E HA -0.147 4.222 4.350 0.033 0.000 0.198 358 E C 1.635 178.251 176.600 0.026 0.000 1.046 358 E CA 0.835 57.221 56.400 -0.024 0.000 0.870 358 E CB 0.115 29.782 29.700 -0.056 0.000 0.818 358 E HN 0.404 nan 8.360 nan 0.000 0.527 359 A N 0.738 123.566 122.820 0.014 0.000 2.123 359 A HA 0.048 4.388 4.320 0.033 0.000 0.214 359 A C 1.850 179.398 177.584 -0.060 0.000 1.152 359 A CA 0.223 52.253 52.037 -0.011 0.000 0.728 359 A CB -0.017 18.974 19.000 -0.015 0.000 0.814 359 A HN 0.244 nan 8.150 nan 0.000 0.464 360 L N -0.588 120.599 121.223 -0.060 0.000 2.554 360 L HA 0.183 4.542 4.340 0.033 0.000 0.226 360 L C 1.213 178.128 176.870 0.075 0.000 1.137 360 L CA 0.917 55.689 54.840 -0.112 0.000 0.863 360 L CB -1.109 40.931 42.059 -0.032 0.000 0.985 360 L HN 0.525 nan 8.230 nan 0.000 0.451 361 Q N 0.000 119.845 119.800 0.074 0.000 2.315 361 Q HA 0.000 4.360 4.340 0.033 0.000 0.214 361 Q CA 0.000 55.871 55.803 0.114 0.000 1.022 361 Q CB 0.000 28.820 28.738 0.137 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481