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 1c3q_1_B DATA FIRST_RESID -11 DATA SEQUENCE MRGSHHHHHH GSMDAQSAAK CLTAVRRHSP LVHSITNNVV TNFTANGLLA DATA SEQUENCE LGASPVMAYA KEEVADMAKI AGALVLNIGT LSKESVEAMI IAGKSANEHG DATA SEQUENCE VPVILDPVGA GATPFRTESA RDIIREVRLA AIRGNAAEIA HTVGVTDWLI DATA SEQUENCE KGVDAGEGGG DIIRLAQQAA QKLNTVIAIT GEVDVIADTS HVYTLHNGHK DATA SEQUENCE LLTKVTGAGC LLTSVVGAFC AVEENPLFAA IAAISSYGVA AQLAAQQTAD DATA SEQUENCE KGPGSFQIEL LNKLSTVTEQ DVQEWATIER VTVS 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 -11 M HA 0.000 nan 4.480 nan 0.000 0.227 -11 M C 0.000 176.060 176.300 -0.401 0.000 1.140 -11 M CA 0.000 54.995 55.300 -0.509 0.000 0.988 -11 M CB 0.000 32.416 32.600 -0.307 0.000 1.302 -10 R N 1.648 122.040 120.500 -0.179 0.000 2.267 -10 R HA 0.723 5.065 4.340 0.003 0.000 0.319 -10 R C -0.168 176.099 176.300 -0.054 0.000 1.067 -10 R CA 0.661 56.716 56.100 -0.076 0.000 0.936 -10 R CB 0.898 31.174 30.300 -0.039 0.000 1.006 -10 R HN 0.926 nan 8.270 nan 0.000 0.452 -9 G N 0.683 109.470 108.800 -0.022 0.000 3.135 -9 G HA2 0.283 4.245 3.960 0.003 0.000 0.278 -9 G HA3 0.283 4.245 3.960 0.003 0.000 0.278 -9 G C -1.470 173.326 174.900 -0.173 0.000 1.302 -9 G CA -0.510 44.517 45.100 -0.121 0.000 0.880 -9 G HN 0.479 nan 8.290 nan 0.000 0.574 -8 S N -1.241 114.276 115.700 -0.304 0.000 2.530 -8 S HA 0.472 4.944 4.470 0.003 0.000 0.322 -8 S C -0.421 173.890 174.600 -0.481 0.000 1.085 -8 S CA -0.557 57.466 58.200 -0.295 0.000 1.096 -8 S CB 0.422 63.468 63.200 -0.256 0.000 0.988 -8 S HN 0.551 nan 8.310 nan 0.000 0.466 -7 H N 2.592 121.603 119.070 -0.097 0.000 2.542 -7 H HA 0.422 4.980 4.556 0.003 0.000 0.283 -7 H C 0.200 175.471 175.328 -0.095 0.000 1.059 -7 H CA -0.045 55.958 56.048 -0.074 0.000 1.162 -7 H CB 0.228 29.985 29.762 -0.009 0.000 1.539 -7 H HN 0.597 nan 8.280 nan 0.000 0.543 -6 H N 0.019 118.910 119.070 -0.299 0.000 3.093 -6 H HA 0.150 4.708 4.556 0.003 0.000 0.312 -6 H C -1.672 173.395 175.328 -0.435 0.000 1.213 -6 H CA -0.549 55.253 56.048 -0.411 0.000 1.366 -6 H CB 0.914 30.379 29.762 -0.495 0.000 1.998 -6 H HN 0.231 nan 8.280 nan 0.000 0.522 -5 H N 2.936 121.779 119.070 -0.378 0.000 2.768 -5 H HA 0.173 4.731 4.556 0.003 0.000 0.371 -5 H C 0.867 176.337 175.328 0.238 0.000 1.151 -5 H CA -0.543 55.563 56.048 0.096 0.000 1.165 -5 H CB 1.639 31.380 29.762 -0.036 0.000 1.722 -5 H HN 0.686 nan 8.280 nan 0.000 0.543 -4 H N 1.017 120.484 119.070 0.661 0.000 2.489 -4 H HA -0.082 4.476 4.556 0.003 0.000 0.293 -4 H C 0.713 176.270 175.328 0.381 0.000 1.066 -4 H CA 1.120 57.468 56.048 0.500 0.000 1.305 -4 H CB 0.317 30.318 29.762 0.399 0.000 1.386 -4 H HN 0.554 nan 8.280 nan 0.000 0.551 -3 H N -0.854 118.468 119.070 0.421 0.000 2.547 -3 H HA 0.041 4.599 4.556 0.003 0.000 0.274 -3 H C 0.518 175.886 175.328 0.066 0.000 1.024 -3 H CA 0.437 56.620 56.048 0.226 0.000 1.155 -3 H CB 0.025 29.875 29.762 0.146 0.000 1.344 -3 H HN 0.373 nan 8.280 nan 0.000 0.598 -2 H N -1.432 117.694 119.070 0.093 0.000 2.767 -2 H HA 0.436 4.994 4.556 0.003 0.000 0.260 -2 H C 1.069 176.366 175.328 -0.052 0.000 1.172 -2 H CA 0.187 56.204 56.048 -0.051 0.000 1.048 -2 H CB 0.788 30.416 29.762 -0.223 0.000 1.697 -2 H HN 0.454 nan 8.280 nan 0.000 0.606 -1 G N 0.394 109.291 108.800 0.162 0.000 2.549 -1 G HA2 -0.133 3.829 3.960 0.003 0.000 0.404 -1 G HA3 -0.133 3.829 3.960 0.003 0.000 0.404 -1 G C -0.282 174.806 174.900 0.314 0.000 1.292 -1 G CA -0.549 44.663 45.100 0.186 0.000 0.935 -1 G HN 0.577 nan 8.290 nan 0.000 0.512 0 S N -0.808 115.050 115.700 0.264 0.000 2.562 0 S HA 0.590 5.061 4.470 0.003 0.000 0.275 0 S C 0.602 175.259 174.600 0.096 0.000 1.281 0 S CA 0.436 58.805 58.200 0.283 0.000 1.045 0 S CB 1.538 64.889 63.200 0.251 0.000 0.962 0 S HN 1.759 nan 8.310 nan 0.000 0.503 1 M N 3.370 122.779 119.600 -0.317 0.000 2.243 1 M HA 0.105 4.587 4.480 0.003 0.000 0.365 1 M C -0.613 175.512 176.300 -0.291 0.000 1.327 1 M CA 0.755 55.530 55.300 -0.876 0.000 0.918 1 M CB -0.648 31.316 32.600 -1.059 0.000 1.894 1 M HN 0.910 nan 8.290 nan 0.000 0.473 2 D N 3.378 123.625 120.400 -0.255 0.000 2.579 2 D HA 0.563 5.205 4.640 0.003 0.000 0.257 2 D C 0.216 176.474 176.300 -0.069 0.000 1.176 2 D CA -0.165 53.792 54.000 -0.073 0.000 0.914 2 D CB 0.384 41.190 40.800 0.010 0.000 1.431 2 D HN 0.563 nan 8.370 nan 0.000 0.454 3 A N 0.053 122.860 122.820 -0.021 0.000 1.958 3 A HA -0.313 4.009 4.320 0.003 0.000 0.221 3 A C 2.000 179.580 177.584 -0.008 0.000 1.178 3 A CA 2.542 54.573 52.037 -0.010 0.000 0.642 3 A CB -1.036 17.966 19.000 0.005 0.000 0.816 3 A HN 0.714 nan 8.150 nan 0.000 0.453 4 Q N -0.308 119.490 119.800 -0.003 0.000 2.045 4 Q HA -0.201 4.141 4.340 0.003 0.000 0.206 4 Q C 2.235 178.244 176.000 0.015 0.000 0.991 4 Q CA 2.300 58.109 55.803 0.009 0.000 0.851 4 Q CB -0.206 28.544 28.738 0.020 0.000 0.911 4 Q HN 0.615 nan 8.270 nan 0.000 0.418 5 S N 0.220 115.927 115.700 0.011 0.000 2.406 5 S HA -0.061 4.411 4.470 0.003 0.000 0.228 5 S C 1.928 176.522 174.600 -0.011 0.000 1.020 5 S CA 0.737 58.946 58.200 0.015 0.000 0.965 5 S CB -0.261 62.948 63.200 0.015 0.000 0.798 5 S HN 0.565 nan 8.310 nan 0.000 0.488 6 A N 1.811 124.610 122.820 -0.036 0.000 1.908 6 A HA 0.037 4.359 4.320 0.003 0.000 0.218 6 A C 2.357 179.980 177.584 0.065 0.000 1.181 6 A CA 1.744 53.782 52.037 0.001 0.000 0.627 6 A CB -1.090 17.894 19.000 -0.027 0.000 0.818 6 A HN 0.521 nan 8.150 nan 0.000 0.445 7 A N -0.622 122.223 122.820 0.042 0.000 1.972 7 A HA -0.119 4.203 4.320 0.003 0.000 0.219 7 A C 2.055 179.654 177.584 0.025 0.000 1.169 7 A CA 1.725 53.791 52.037 0.048 0.000 0.635 7 A CB -0.296 18.723 19.000 0.030 0.000 0.810 7 A HN 0.350 nan 8.150 nan 0.000 0.446 8 K N -0.286 120.122 120.400 0.012 0.000 2.097 8 K HA -0.092 4.230 4.320 0.003 0.000 0.205 8 K C 2.025 178.550 176.600 -0.124 0.000 1.050 8 K CA 1.367 57.649 56.287 -0.008 0.000 0.938 8 K CB -1.079 31.452 32.500 0.050 0.000 0.718 8 K HN 0.578 nan 8.250 nan 0.000 0.442 9 C N 0.909 120.120 119.300 -0.149 0.000 2.435 9 C HA -0.048 4.414 4.460 0.003 0.000 0.279 9 C C 2.686 177.490 174.990 -0.310 0.000 1.321 9 C CA 0.075 58.909 59.018 -0.308 0.000 1.752 9 C CB -0.891 26.845 27.740 -0.007 0.000 1.959 9 C HN 0.390 nan 8.230 nan 0.000 0.500 10 L N 1.187 122.369 121.223 -0.069 0.000 2.046 10 L HA -0.116 4.226 4.340 0.003 0.000 0.208 10 L C 2.431 179.198 176.870 -0.171 0.000 1.077 10 L CA 2.195 56.971 54.840 -0.107 0.000 0.747 10 L CB -1.223 40.911 42.059 0.125 0.000 0.896 10 L HN 0.242 nan 8.230 nan 0.000 0.432 11 T N -0.122 114.365 114.554 -0.112 0.000 2.821 11 T HA -0.093 4.259 4.350 0.003 0.000 0.267 11 T C 1.905 176.525 174.700 -0.132 0.000 1.046 11 T CA 1.175 63.217 62.100 -0.097 0.000 1.139 11 T CB -0.439 68.397 68.868 -0.054 0.000 0.871 11 T HN 0.539 nan 8.240 nan 0.000 0.454 12 A N 0.961 123.680 122.820 -0.167 0.000 1.902 12 A HA -0.036 4.286 4.320 0.003 0.000 0.217 12 A C 2.557 180.091 177.584 -0.083 0.000 1.181 12 A CA 1.229 53.212 52.037 -0.091 0.000 0.623 12 A CB -0.962 17.928 19.000 -0.184 0.000 0.818 12 A HN 0.353 nan 8.150 nan 0.000 0.443 13 V N -0.020 119.736 119.914 -0.264 0.000 2.295 13 V HA -0.291 3.831 4.120 0.003 0.000 0.246 13 V C 2.642 178.644 176.094 -0.152 0.000 1.049 13 V CA 2.398 64.534 62.300 -0.273 0.000 1.024 13 V CB -0.809 30.688 31.823 -0.543 0.000 0.648 13 V HN 0.544 nan 8.190 nan 0.000 0.447 14 R N -0.414 119.994 120.500 -0.153 0.000 2.115 14 R HA -0.131 4.211 4.340 0.003 0.000 0.230 14 R C 2.490 178.722 176.300 -0.114 0.000 1.111 14 R CA 1.445 57.481 56.100 -0.107 0.000 0.976 14 R CB -0.362 29.886 30.300 -0.088 0.000 0.870 14 R HN 0.467 nan 8.270 nan 0.000 0.445 15 R N -0.083 120.318 120.500 -0.166 0.000 2.090 15 R HA -0.098 4.244 4.340 0.003 0.000 0.228 15 R C 1.351 177.460 176.300 -0.318 0.000 1.110 15 R CA 1.337 57.279 56.100 -0.263 0.000 0.973 15 R CB 0.054 30.127 30.300 -0.377 0.000 0.869 15 R HN 0.358 nan 8.270 nan 0.000 0.440 16 H N -0.762 118.274 119.070 -0.057 0.000 2.595 16 H HA 0.093 4.651 4.556 0.003 0.000 0.265 16 H C 0.446 175.744 175.328 -0.051 0.000 0.953 16 H CA 0.789 56.809 56.048 -0.046 0.000 1.197 16 H CB 0.497 30.234 29.762 -0.043 0.000 1.438 16 H HN 0.177 nan 8.280 nan 0.000 0.531 17 S N 2.017 117.733 115.700 0.027 0.000 3.447 17 S HA -0.098 4.374 4.470 0.003 0.000 0.371 17 S C -2.337 172.268 174.600 0.009 0.000 0.951 17 S CA -0.377 57.821 58.200 -0.004 0.000 1.269 17 S CB -0.844 62.347 63.200 -0.014 0.000 0.919 17 S HN 0.355 nan 8.310 nan 0.000 0.516 18 P HA 0.114 nan 4.420 nan 0.000 0.265 18 P C -0.011 177.286 177.300 -0.004 0.000 1.187 18 P CA -0.464 62.635 63.100 -0.001 0.000 0.766 18 P CB 0.513 32.203 31.700 -0.018 0.000 0.820 19 L N 4.768 125.989 121.223 -0.003 0.000 2.315 19 L HA 0.204 4.546 4.340 0.003 0.000 0.283 19 L C -0.630 176.249 176.870 0.015 0.000 1.089 19 L CA -0.165 54.673 54.840 -0.003 0.000 0.833 19 L CB 0.430 42.480 42.059 -0.014 0.000 1.170 19 L HN 0.076 nan 8.230 nan 0.000 0.442 20 V N 5.862 125.791 119.914 0.025 0.000 2.334 20 V HA 0.248 4.370 4.120 0.003 0.000 0.281 20 V C -0.120 176.034 176.094 0.101 0.000 1.016 20 V CA -0.606 61.725 62.300 0.052 0.000 0.832 20 V CB 0.903 32.749 31.823 0.037 0.000 0.999 20 V HN 0.783 nan 8.190 nan 0.000 0.439 21 H N 3.644 122.710 119.070 -0.008 0.000 2.723 21 H HA 0.456 5.014 4.556 0.003 0.000 0.294 21 H C -0.306 175.033 175.328 0.018 0.000 1.079 21 H CA -0.359 55.686 56.048 -0.005 0.000 1.411 21 H CB 0.793 30.547 29.762 -0.013 0.000 1.439 21 H HN 0.651 nan 8.280 nan 0.000 0.474 22 S N 5.917 121.781 115.700 0.275 0.000 2.472 22 S HA 0.381 4.853 4.470 0.003 0.000 0.303 22 S C -0.182 174.556 174.600 0.229 0.000 1.099 22 S CA -0.757 57.530 58.200 0.145 0.000 1.077 22 S CB 1.042 64.320 63.200 0.131 0.000 1.031 22 S HN 0.574 nan 8.310 nan 0.000 0.487 23 I N 2.779 123.419 120.570 0.117 0.000 2.464 23 I HA 0.334 4.506 4.170 0.003 0.000 0.277 23 I C 0.153 176.304 176.117 0.058 0.000 1.040 23 I CA -0.043 61.377 61.300 0.200 0.000 1.153 23 I CB 1.386 39.431 38.000 0.075 0.000 1.274 23 I HN 0.500 nan 8.210 nan 0.000 0.469 24 T N 3.510 118.097 114.554 0.055 0.000 2.742 24 T HA 0.401 4.753 4.350 0.003 0.000 0.282 24 T C -0.693 173.953 174.700 -0.090 0.000 1.025 24 T CA -0.679 61.415 62.100 -0.011 0.000 1.020 24 T CB 1.543 70.440 68.868 0.048 0.000 1.317 24 T HN 0.671 nan 8.240 nan 0.000 0.538 25 N N 1.187 119.859 118.700 -0.047 0.000 2.503 25 N HA 0.176 4.918 4.740 0.003 0.000 0.267 25 N C 0.739 176.237 175.510 -0.020 0.000 1.214 25 N CA -0.365 52.653 53.050 -0.053 0.000 0.959 25 N CB 0.384 38.856 38.487 -0.023 0.000 1.142 25 N HN 0.610 nan 8.380 nan 0.000 0.455 26 N N 1.098 119.782 118.700 -0.028 0.000 2.571 26 N HA -0.096 4.646 4.740 0.003 0.000 0.189 26 N C 0.357 175.887 175.510 0.033 0.000 1.154 26 N CA 0.482 53.539 53.050 0.012 0.000 0.907 26 N CB -0.242 38.248 38.487 0.005 0.000 0.977 26 N HN 0.411 nan 8.380 nan 0.000 0.449 27 V N -0.009 119.922 119.914 0.028 0.000 3.052 27 V HA -0.016 4.106 4.120 0.003 0.000 0.254 27 V C 1.821 177.949 176.094 0.057 0.000 1.100 27 V CA 1.193 63.513 62.300 0.033 0.000 1.112 27 V CB -0.054 31.781 31.823 0.020 0.000 0.738 27 V HN 0.463 nan 8.190 nan 0.000 0.469 28 V N -2.972 116.991 119.914 0.081 0.000 3.346 28 V HA 0.131 4.253 4.120 0.003 0.000 0.309 28 V C 1.978 178.169 176.094 0.162 0.000 1.457 28 V CA 0.783 63.168 62.300 0.142 0.000 1.069 28 V CB -0.465 31.449 31.823 0.151 0.000 0.944 28 V HN 0.489 nan 8.190 nan 0.000 0.449 29 T N -1.504 113.126 114.554 0.126 0.000 2.635 29 T HA -0.307 4.045 4.350 0.003 0.000 0.267 29 T C 1.869 176.644 174.700 0.124 0.000 1.040 29 T CA 2.339 64.518 62.100 0.131 0.000 1.156 29 T CB -0.928 68.027 68.868 0.145 0.000 0.863 29 T HN 0.561 nan 8.240 nan 0.000 0.430 30 N N 0.108 118.884 118.700 0.128 0.000 2.120 30 N HA -0.120 4.622 4.740 0.003 0.000 0.188 30 N C 1.809 177.410 175.510 0.151 0.000 1.024 30 N CA 1.319 54.440 53.050 0.118 0.000 0.852 30 N CB -0.310 38.243 38.487 0.110 0.000 1.003 30 N HN 0.401 nan 8.380 nan 0.000 0.424 31 F N 1.994 121.965 119.950 0.036 0.000 2.134 31 F HA -0.088 4.441 4.527 0.003 0.000 0.299 31 F C 2.430 178.256 175.800 0.042 0.000 1.097 31 F CA 1.311 59.332 58.000 0.035 0.000 1.264 31 F CB -0.812 38.211 39.000 0.038 0.000 1.001 31 F HN -0.045 nan 8.300 nan 0.000 0.479 32 T N 0.459 115.030 114.554 0.028 0.000 2.708 32 T HA -0.164 4.188 4.350 0.003 0.000 0.266 32 T C 2.238 176.888 174.700 -0.083 0.000 1.037 32 T CA 1.537 63.601 62.100 -0.061 0.000 1.146 32 T CB -0.827 68.067 68.868 0.043 0.000 0.865 32 T HN 0.339 nan 8.240 nan 0.000 0.435 33 A N 2.220 125.026 122.820 -0.022 0.000 1.902 33 A HA -0.148 4.174 4.320 0.003 0.000 0.217 33 A C 2.277 179.829 177.584 -0.054 0.000 1.181 33 A CA 1.479 53.503 52.037 -0.020 0.000 0.623 33 A CB -0.610 18.396 19.000 0.011 0.000 0.818 33 A HN 0.381 nan 8.150 nan 0.000 0.443 34 N N 0.036 118.692 118.700 -0.074 0.000 2.188 34 N HA -0.106 4.636 4.740 0.003 0.000 0.184 34 N C 1.859 177.280 175.510 -0.148 0.000 1.018 34 N CA 1.377 54.375 53.050 -0.086 0.000 0.858 34 N CB -0.644 37.813 38.487 -0.050 0.000 0.989 34 N HN 0.483 nan 8.380 nan 0.000 0.426 35 G N 1.346 109.982 108.800 -0.273 0.000 2.418 35 G HA2 -0.152 3.810 3.960 0.003 0.000 0.217 35 G HA3 -0.152 3.810 3.960 0.003 0.000 0.217 35 G C 1.738 176.570 174.900 -0.114 0.000 1.158 35 G CA 0.296 45.238 45.100 -0.263 0.000 0.771 35 G HN 0.213 nan 8.290 nan 0.000 0.545 36 L N -0.129 121.041 121.223 -0.088 0.000 2.046 36 L HA 0.010 4.352 4.340 0.003 0.000 0.208 36 L C 2.912 179.762 176.870 -0.033 0.000 1.077 36 L CA 0.498 55.316 54.840 -0.036 0.000 0.747 36 L CB -0.325 41.719 42.059 -0.024 0.000 0.896 36 L HN 0.188 nan 8.230 nan 0.000 0.432 37 L N -0.631 120.567 121.223 -0.042 0.000 2.017 37 L HA -0.198 4.144 4.340 0.003 0.000 0.208 37 L C 2.878 179.727 176.870 -0.034 0.000 1.073 37 L CA 1.193 56.012 54.840 -0.034 0.000 0.745 37 L CB -0.700 41.340 42.059 -0.033 0.000 0.894 37 L HN 0.243 nan 8.230 nan 0.000 0.432 38 A N 0.042 122.836 122.820 -0.044 0.000 1.902 38 A HA -0.244 4.078 4.320 0.003 0.000 0.217 38 A C 2.208 179.778 177.584 -0.024 0.000 1.181 38 A CA 1.774 53.788 52.037 -0.039 0.000 0.623 38 A CB -0.767 18.200 19.000 -0.055 0.000 0.818 38 A HN 0.343 nan 8.150 nan 0.000 0.443 39 L N -1.104 120.111 121.223 -0.014 0.000 2.079 39 L HA 0.045 4.387 4.340 0.003 0.000 0.210 39 L C 1.666 178.529 176.870 -0.012 0.000 1.081 39 L CA 2.666 57.514 54.840 0.013 0.000 0.752 39 L CB -0.300 41.789 42.059 0.051 0.000 0.896 39 L HN 0.792 nan 8.230 nan 0.000 0.433 40 G N -2.879 105.906 108.800 -0.025 0.000 2.273 40 G HA2 0.019 3.981 3.960 0.003 0.000 0.162 40 G HA3 0.019 3.981 3.960 0.003 0.000 0.162 40 G C 0.329 175.205 174.900 -0.041 0.000 1.006 40 G CA 0.080 45.157 45.100 -0.038 0.000 0.704 40 G HN 0.791 nan 8.290 nan 0.000 0.487 41 A N 0.066 122.866 122.820 -0.034 0.000 2.242 41 A HA 0.855 5.177 4.320 0.003 0.000 0.304 41 A C 0.463 178.035 177.584 -0.021 0.000 1.100 41 A CA 0.350 52.370 52.037 -0.029 0.000 0.860 41 A CB 0.903 19.889 19.000 -0.023 0.000 1.168 41 A HN 0.970 nan 8.150 nan 0.000 0.503 42 S N 2.377 118.067 115.700 -0.016 0.000 2.594 42 S HA 0.519 4.991 4.470 0.003 0.000 0.322 42 S C -2.739 171.854 174.600 -0.012 0.000 1.085 42 S CA -0.967 57.223 58.200 -0.017 0.000 1.116 42 S CB 1.054 64.243 63.200 -0.018 0.000 0.979 42 S HN 0.607 nan 8.310 nan 0.000 0.465 43 P HA 0.460 nan 4.420 nan 0.000 0.286 43 P C -0.928 176.363 177.300 -0.015 0.000 1.261 43 P CA -0.553 62.545 63.100 -0.002 0.000 0.821 43 P CB 1.605 33.305 31.700 0.000 0.000 1.013 44 V N 3.895 123.803 119.914 -0.010 0.000 2.808 44 V HA 0.549 4.671 4.120 0.003 0.000 0.308 44 V C -1.231 174.845 176.094 -0.031 0.000 1.099 44 V CA -0.810 61.454 62.300 -0.060 0.000 0.920 44 V CB 2.089 33.835 31.823 -0.129 0.000 1.014 44 V HN 0.382 nan 8.190 nan 0.000 0.425 45 M N 5.556 125.100 119.600 -0.093 0.000 2.311 45 M HA 0.899 5.381 4.480 0.003 0.000 0.325 45 M C -0.412 175.652 176.300 -0.392 0.000 1.061 45 M CA -0.096 55.131 55.300 -0.121 0.000 0.957 45 M CB 1.890 34.436 32.600 -0.091 0.000 1.646 45 M HN 0.923 nan 8.290 nan 0.000 0.434 46 A N 2.943 125.540 122.820 -0.372 0.000 2.465 46 A HA 0.664 4.986 4.320 0.003 0.000 0.292 46 A C -1.296 176.235 177.584 -0.088 0.000 1.041 46 A CA -0.589 51.226 52.037 -0.370 0.000 0.718 46 A CB 0.504 19.331 19.000 -0.288 0.000 1.266 46 A HN 0.938 nan 8.150 nan 0.000 0.403 47 Y N 1.470 121.827 120.300 0.094 0.000 2.452 47 Y HA 0.466 5.017 4.550 0.002 0.000 0.262 47 Y C 1.549 177.483 175.900 0.057 0.000 1.089 47 Y CA 0.014 58.161 58.100 0.079 0.000 1.262 47 Y CB 0.377 38.870 38.460 0.055 0.000 1.236 47 Y HN 0.758 nan 8.280 nan 0.000 0.512 48 A N 1.793 124.709 122.820 0.161 0.000 2.511 48 A HA 0.060 4.382 4.320 0.003 0.000 0.242 48 A C 1.075 178.709 177.584 0.083 0.000 1.069 48 A CA -0.222 51.878 52.037 0.104 0.000 0.763 48 A CB 0.355 19.390 19.000 0.058 0.000 1.001 48 A HN 0.446 nan 8.150 nan 0.000 0.498 49 K N 1.260 121.703 120.400 0.072 0.000 2.281 49 K HA -0.156 4.166 4.320 0.003 0.000 0.203 49 K C 0.906 177.532 176.600 0.043 0.000 1.046 49 K CA 1.836 58.157 56.287 0.057 0.000 0.938 49 K CB 0.035 32.564 32.500 0.047 0.000 0.737 49 K HN 0.791 nan 8.250 nan 0.000 0.458 50 E N 0.518 120.739 120.200 0.036 0.000 2.482 50 E HA -0.147 4.205 4.350 0.003 0.000 0.196 50 E C 1.097 177.706 176.600 0.014 0.000 1.047 50 E CA 0.862 57.275 56.400 0.022 0.000 0.869 50 E CB 0.191 29.901 29.700 0.017 0.000 0.836 50 E HN 0.517 nan 8.360 nan 0.000 0.520 51 E N -1.435 118.776 120.200 0.019 0.000 2.653 51 E HA -0.039 4.313 4.350 0.003 0.000 0.218 51 E C 1.500 178.111 176.600 0.019 0.000 0.911 51 E CA 0.503 56.904 56.400 0.001 0.000 1.355 51 E CB -0.151 29.532 29.700 -0.028 0.000 1.314 51 E HN 0.114 nan 8.360 nan 0.000 0.686 52 V N -0.193 119.762 119.914 0.068 0.000 2.392 52 V HA -0.126 3.996 4.120 0.003 0.000 0.249 52 V C 2.475 178.645 176.094 0.127 0.000 1.059 52 V CA 1.823 64.213 62.300 0.150 0.000 1.051 52 V CB -0.905 31.013 31.823 0.159 0.000 0.658 52 V HN 0.341 nan 8.190 nan 0.000 0.455 53 A N 0.488 123.346 122.820 0.063 0.000 1.898 53 A HA -0.181 4.141 4.320 0.003 0.000 0.216 53 A C 1.954 179.533 177.584 -0.007 0.000 1.181 53 A CA 1.881 53.941 52.037 0.038 0.000 0.620 53 A CB -0.762 18.260 19.000 0.036 0.000 0.819 53 A HN 0.570 nan 8.150 nan 0.000 0.442 54 D N -1.067 119.323 120.400 -0.016 0.000 2.144 54 D HA -0.104 4.537 4.640 0.003 0.000 0.200 54 D C 1.813 178.067 176.300 -0.078 0.000 0.978 54 D CA 1.523 55.490 54.000 -0.055 0.000 0.833 54 D CB -0.274 40.500 40.800 -0.043 0.000 0.961 54 D HN 0.395 nan 8.370 nan 0.000 0.470 55 M N 0.797 120.354 119.600 -0.072 0.000 2.156 55 M HA 0.065 4.547 4.480 0.003 0.000 0.264 55 M C 1.878 178.151 176.300 -0.044 0.000 1.067 55 M CA 1.025 56.231 55.300 -0.157 0.000 1.131 55 M CB -0.298 32.065 32.600 -0.395 0.000 1.368 55 M HN -0.038 nan 8.290 nan 0.000 0.416 56 A N 0.829 123.736 122.820 0.145 0.000 1.902 56 A HA -0.220 4.102 4.320 0.003 0.000 0.217 56 A C 2.076 179.667 177.584 0.011 0.000 1.181 56 A CA 2.086 54.249 52.037 0.209 0.000 0.623 56 A CB -0.959 18.127 19.000 0.142 0.000 0.818 56 A HN 0.716 nan 8.150 nan 0.000 0.443 57 K N 0.449 120.771 120.400 -0.130 0.000 2.362 57 K HA -0.002 4.320 4.320 0.003 0.000 0.200 57 K C 1.337 177.823 176.600 -0.190 0.000 1.046 57 K CA 1.526 57.618 56.287 -0.325 0.000 0.952 57 K CB -0.535 31.456 32.500 -0.848 0.000 0.753 57 K HN 0.687 nan 8.250 nan 0.000 0.466 58 I N -2.782 117.721 120.570 -0.112 0.000 4.018 58 I HA 0.348 4.520 4.170 0.003 0.000 0.337 58 I C 0.537 176.630 176.117 -0.040 0.000 1.327 58 I CA -0.904 60.352 61.300 -0.072 0.000 1.100 58 I CB 0.480 38.435 38.000 -0.075 0.000 1.025 58 I HN 0.025 nan 8.210 nan 0.000 0.396 59 A N 1.167 123.977 122.820 -0.016 0.000 2.264 59 A HA 0.686 5.008 4.320 0.003 0.000 0.304 59 A C 1.285 178.876 177.584 0.011 0.000 1.100 59 A CA 0.099 52.142 52.037 0.011 0.000 0.839 59 A CB 0.684 19.728 19.000 0.073 0.000 1.121 59 A HN 0.339 nan 8.150 nan 0.000 0.496 60 G N -1.027 107.779 108.800 0.011 0.000 2.603 60 G HA2 0.475 4.437 3.960 0.003 0.000 0.214 60 G HA3 0.475 4.437 3.960 0.003 0.000 0.214 60 G C 0.381 175.288 174.900 0.011 0.000 1.140 60 G CA 1.108 46.209 45.100 0.001 0.000 0.800 60 G HN 1.711 nan 8.290 nan 0.000 0.533 61 A N -0.853 121.983 122.820 0.026 0.000 2.594 61 A HA 0.608 4.930 4.320 0.003 0.000 0.296 61 A C -2.077 175.528 177.584 0.035 0.000 1.061 61 A CA -0.578 51.474 52.037 0.025 0.000 0.689 61 A CB 1.386 20.400 19.000 0.023 0.000 1.280 61 A HN 0.584 nan 8.150 nan 0.000 0.406 62 L N 2.003 123.230 121.223 0.006 0.000 2.333 62 L HA 0.807 5.149 4.340 0.003 0.000 0.280 62 L C -1.297 175.540 176.870 -0.055 0.000 1.004 62 L CA -0.391 54.422 54.840 -0.045 0.000 0.820 62 L CB 1.830 43.840 42.059 -0.082 0.000 1.247 62 L HN 0.511 nan 8.230 nan 0.000 0.416 63 V N 6.479 126.355 119.914 -0.064 0.000 2.448 63 V HA 0.475 4.597 4.120 0.003 0.000 0.295 63 V C -0.262 175.796 176.094 -0.060 0.000 1.025 63 V CA -0.514 61.760 62.300 -0.044 0.000 0.859 63 V CB 1.592 33.407 31.823 -0.014 0.000 0.988 63 V HN 0.610 nan 8.190 nan 0.000 0.431 64 L N 5.003 126.193 121.223 -0.056 0.000 2.305 64 L HA 0.612 4.954 4.340 0.003 0.000 0.284 64 L C -0.145 176.699 176.870 -0.045 0.000 1.013 64 L CA -0.274 54.532 54.840 -0.056 0.000 0.819 64 L CB 1.425 43.447 42.059 -0.062 0.000 1.227 64 L HN 0.571 nan 8.230 nan 0.000 0.417 65 N N 4.361 123.037 118.700 -0.040 0.000 2.448 65 N HA 0.313 5.055 4.740 0.003 0.000 0.279 65 N C 0.046 175.524 175.510 -0.053 0.000 1.025 65 N CA -0.520 52.507 53.050 -0.038 0.000 0.898 65 N CB 2.075 40.552 38.487 -0.017 0.000 1.303 65 N HN 0.711 nan 8.380 nan 0.000 0.495 66 I N 1.100 121.632 120.570 -0.064 0.000 3.826 66 I HA 0.352 4.524 4.170 0.003 0.000 0.319 66 I C 1.524 177.601 176.117 -0.067 0.000 1.394 66 I CA -0.504 60.745 61.300 -0.085 0.000 1.197 66 I CB -0.188 37.739 38.000 -0.122 0.000 1.096 66 I HN 0.409 nan 8.210 nan 0.000 0.409 67 G N 2.325 111.099 108.800 -0.043 0.000 2.513 67 G HA2 -0.273 3.689 3.960 0.003 0.000 0.219 67 G HA3 -0.273 3.689 3.960 0.003 0.000 0.219 67 G C 1.083 175.973 174.900 -0.018 0.000 1.160 67 G CA 1.562 46.647 45.100 -0.024 0.000 0.767 67 G HN 0.594 nan 8.290 nan 0.000 0.571 68 T N -1.162 113.376 114.554 -0.026 0.000 3.630 68 T HA 0.562 4.914 4.350 0.003 0.000 0.238 68 T C 0.276 174.969 174.700 -0.012 0.000 1.195 68 T CA -0.699 61.395 62.100 -0.010 0.000 1.433 68 T CB -0.082 68.777 68.868 -0.015 0.000 0.940 68 T HN 0.471 nan 8.240 nan 0.000 0.641 69 L N 0.275 121.493 121.223 -0.008 0.000 2.467 69 L HA 0.779 5.121 4.340 0.003 0.000 0.270 69 L C -0.087 176.865 176.870 0.136 0.000 1.205 69 L CA -0.485 54.354 54.840 -0.002 0.000 0.828 69 L CB 0.648 42.639 42.059 -0.114 0.000 1.101 69 L HN 0.467 nan 8.230 nan 0.000 0.479 70 S N 0.662 116.446 115.700 0.141 0.000 2.595 70 S HA 0.297 4.769 4.470 0.003 0.000 0.281 70 S C 0.411 175.163 174.600 0.254 0.000 1.117 70 S CA -0.686 57.638 58.200 0.206 0.000 0.873 70 S CB 1.894 65.143 63.200 0.081 0.000 1.108 70 S HN 0.880 nan 8.310 nan 0.000 0.477 71 K N 0.850 121.418 120.400 0.280 0.000 2.074 71 K HA -0.227 4.095 4.320 0.003 0.000 0.209 71 K C 1.837 178.511 176.600 0.124 0.000 1.048 71 K CA 2.098 58.529 56.287 0.241 0.000 0.926 71 K CB -0.350 32.224 32.500 0.124 0.000 0.713 71 K HN 0.824 nan 8.250 nan 0.000 0.444 72 E N 0.160 120.410 120.200 0.083 0.000 2.077 72 E HA -0.172 4.180 4.350 0.003 0.000 0.193 72 E C 1.880 178.508 176.600 0.047 0.000 0.989 72 E CA 1.579 58.013 56.400 0.056 0.000 0.800 72 E CB -0.028 29.700 29.700 0.045 0.000 0.746 72 E HN 0.474 nan 8.360 nan 0.000 0.452 73 S N -0.426 115.295 115.700 0.035 0.000 2.402 73 S HA -0.102 4.370 4.470 0.003 0.000 0.229 73 S C 2.069 176.669 174.600 0.001 0.000 1.021 73 S CA 1.080 59.283 58.200 0.004 0.000 0.974 73 S CB -0.328 62.843 63.200 -0.049 0.000 0.800 73 S HN 0.150 nan 8.310 nan 0.000 0.484 74 V N 2.554 122.470 119.914 0.004 0.000 2.358 74 V HA -0.144 3.978 4.120 0.003 0.000 0.246 74 V C 2.733 178.828 176.094 0.002 0.000 1.047 74 V CA 2.077 64.365 62.300 -0.019 0.000 1.035 74 V CB -0.902 30.898 31.823 -0.039 0.000 0.658 74 V HN 0.563 nan 8.190 nan 0.000 0.452 75 E N 0.666 120.881 120.200 0.025 0.000 2.077 75 E HA -0.203 4.149 4.350 0.003 0.000 0.193 75 E C 2.334 178.950 176.600 0.027 0.000 0.989 75 E CA 1.340 57.757 56.400 0.028 0.000 0.800 75 E CB -0.349 29.374 29.700 0.037 0.000 0.746 75 E HN 0.607 nan 8.360 nan 0.000 0.452 76 A N 1.260 124.101 122.820 0.035 0.000 1.902 76 A HA -0.173 4.149 4.320 0.003 0.000 0.217 76 A C 2.184 179.786 177.584 0.031 0.000 1.181 76 A CA 1.299 53.365 52.037 0.048 0.000 0.623 76 A CB -0.455 18.591 19.000 0.077 0.000 0.818 76 A HN 0.128 nan 8.150 nan 0.000 0.443 77 M N -0.687 118.919 119.600 0.009 0.000 2.149 77 M HA -0.116 4.366 4.480 0.003 0.000 0.261 77 M C 2.033 178.322 176.300 -0.019 0.000 1.064 77 M CA 1.536 56.826 55.300 -0.018 0.000 1.102 77 M CB -0.516 32.063 32.600 -0.035 0.000 1.369 77 M HN 0.400 nan 8.290 nan 0.000 0.408 78 I N -0.022 120.543 120.570 -0.008 0.000 2.286 78 I HA -0.261 3.911 4.170 0.003 0.000 0.245 78 I C 2.258 178.379 176.117 0.007 0.000 1.104 78 I CA 1.179 62.477 61.300 -0.004 0.000 1.397 78 I CB -0.315 37.685 38.000 -0.000 0.000 1.072 78 I HN 0.242 nan 8.210 nan 0.000 0.417 79 I N 0.920 121.500 120.570 0.017 0.000 2.208 79 I HA -0.308 3.864 4.170 0.003 0.000 0.245 79 I C 2.811 178.946 176.117 0.029 0.000 1.097 79 I CA 1.460 62.776 61.300 0.027 0.000 1.363 79 I CB -0.432 37.590 38.000 0.035 0.000 1.051 79 I HN 0.196 nan 8.210 nan 0.000 0.413 80 A N 0.814 123.646 122.820 0.021 0.000 1.873 80 A HA -0.108 4.214 4.320 0.003 0.000 0.215 80 A C 2.445 180.028 177.584 -0.002 0.000 1.186 80 A CA 1.813 53.857 52.037 0.011 0.000 0.616 80 A CB -1.428 17.548 19.000 -0.039 0.000 0.823 80 A HN 0.453 nan 8.150 nan 0.000 0.442 81 G N -0.272 108.519 108.800 -0.015 0.000 2.440 81 G HA2 -0.249 3.713 3.960 0.003 0.000 0.218 81 G HA3 -0.249 3.713 3.960 0.003 0.000 0.218 81 G C 1.675 176.583 174.900 0.014 0.000 1.154 81 G CA 1.157 46.251 45.100 -0.011 0.000 0.767 81 G HN 0.578 nan 8.290 nan 0.000 0.552 82 K N 0.289 120.702 120.400 0.022 0.000 2.097 82 K HA -0.024 4.298 4.320 0.003 0.000 0.205 82 K C 2.810 179.450 176.600 0.065 0.000 1.050 82 K CA 1.141 57.448 56.287 0.033 0.000 0.938 82 K CB -0.174 32.343 32.500 0.028 0.000 0.718 82 K HN 0.303 nan 8.250 nan 0.000 0.442 83 S N 0.662 116.411 115.700 0.080 0.000 2.368 83 S HA -0.115 4.357 4.470 0.003 0.000 0.224 83 S C 2.079 176.798 174.600 0.198 0.000 1.029 83 S CA 1.136 59.424 58.200 0.146 0.000 0.988 83 S CB -0.163 63.085 63.200 0.081 0.000 0.838 83 S HN 0.358 nan 8.310 nan 0.000 0.462 84 A N 2.165 125.045 122.820 0.099 0.000 1.883 84 A HA -0.140 4.182 4.320 0.003 0.000 0.217 84 A C 2.022 179.664 177.584 0.097 0.000 1.186 84 A CA 1.926 54.015 52.037 0.086 0.000 0.624 84 A CB -1.021 18.000 19.000 0.034 0.000 0.822 84 A HN 0.610 nan 8.150 nan 0.000 0.444 85 N N -0.213 118.527 118.700 0.066 0.000 2.069 85 N HA -0.167 4.575 4.740 0.003 0.000 0.191 85 N C 1.662 177.192 175.510 0.034 0.000 1.031 85 N CA 1.675 54.749 53.050 0.040 0.000 0.852 85 N CB -0.461 38.039 38.487 0.022 0.000 1.018 85 N HN 0.587 nan 8.380 nan 0.000 0.423 86 E N 0.139 120.364 120.200 0.042 0.000 2.338 86 E HA -0.107 4.245 4.350 0.003 0.000 0.197 86 E C 0.432 176.914 176.600 -0.197 0.000 1.007 86 E CA 1.132 57.494 56.400 -0.063 0.000 0.849 86 E CB -0.090 29.561 29.700 -0.080 0.000 0.774 86 E HN 0.516 nan 8.360 nan 0.000 0.506 87 H N -2.083 116.989 119.070 0.003 0.000 2.672 87 H HA 0.394 4.951 4.556 0.003 0.000 0.277 87 H C 0.878 176.206 175.328 -0.000 0.000 1.074 87 H CA 0.429 56.479 56.048 0.002 0.000 1.173 87 H CB 1.164 30.929 29.762 0.006 0.000 1.558 87 H HN 0.183 nan 8.280 nan 0.000 0.539 88 G N 0.801 109.647 108.800 0.077 0.000 2.147 88 G HA2 -0.274 3.688 3.960 0.003 0.000 0.244 88 G HA3 -0.274 3.688 3.960 0.003 0.000 0.244 88 G C -0.165 174.763 174.900 0.046 0.000 1.005 88 G CA 0.356 45.482 45.100 0.044 0.000 0.713 88 G HN 0.239 nan 8.290 nan 0.000 0.515 89 V N 2.708 122.658 119.914 0.060 0.000 2.406 89 V HA 0.416 4.538 4.120 0.003 0.000 0.272 89 V C -0.990 175.119 176.094 0.025 0.000 1.043 89 V CA -1.484 60.841 62.300 0.040 0.000 0.915 89 V CB 1.384 33.234 31.823 0.045 0.000 0.988 89 V HN 0.281 nan 8.190 nan 0.000 0.466 90 P HA 0.098 nan 4.420 nan 0.000 0.266 90 P C -0.814 176.487 177.300 0.002 0.000 1.195 90 P CA 0.177 63.282 63.100 0.007 0.000 0.768 90 P CB 1.039 32.743 31.700 0.007 0.000 0.838 91 V N 4.572 124.482 119.914 -0.006 0.000 2.487 91 V HA 0.349 4.471 4.120 0.003 0.000 0.298 91 V C 0.284 176.366 176.094 -0.020 0.000 1.028 91 V CA -0.552 61.738 62.300 -0.017 0.000 0.860 91 V CB 1.482 33.293 31.823 -0.019 0.000 0.991 91 V HN 0.344 nan 8.190 nan 0.000 0.427 92 I N 5.311 125.866 120.570 -0.025 0.000 2.474 92 I HA 0.593 4.765 4.170 0.003 0.000 0.294 92 I C -0.576 175.520 176.117 -0.035 0.000 1.005 92 I CA -0.496 60.788 61.300 -0.027 0.000 1.113 92 I CB 1.795 39.781 38.000 -0.024 0.000 1.289 92 I HN 0.526 nan 8.210 nan 0.000 0.436 93 L N 5.419 126.620 121.223 -0.036 0.000 2.346 93 L HA 0.636 4.978 4.340 0.003 0.000 0.276 93 L C -1.128 175.718 176.870 -0.040 0.000 1.006 93 L CA -0.036 54.779 54.840 -0.040 0.000 0.817 93 L CB 1.600 43.635 42.059 -0.041 0.000 1.272 93 L HN 0.516 nan 8.230 nan 0.000 0.421 94 D N 6.194 126.570 120.400 -0.041 0.000 2.461 94 D HA 0.362 5.004 4.640 0.003 0.000 0.240 94 D C -2.360 173.916 176.300 -0.040 0.000 1.094 94 D CA -1.669 52.309 54.000 -0.038 0.000 0.868 94 D CB 2.045 42.825 40.800 -0.032 0.000 1.062 94 D HN 0.387 nan 8.370 nan 0.000 0.530 95 P HA 0.023 nan 4.420 nan 0.000 0.237 95 P C 0.150 177.429 177.300 -0.036 0.000 1.723 95 P CA -0.299 62.775 63.100 -0.044 0.000 0.882 95 P CB -0.155 31.522 31.700 -0.039 0.000 1.810 96 V N 0.958 120.852 119.914 -0.033 0.000 2.583 96 V HA 0.083 4.205 4.120 0.003 0.000 0.302 96 V C 1.908 177.988 176.094 -0.023 0.000 1.033 96 V CA 1.697 63.984 62.300 -0.022 0.000 1.194 96 V CB -0.944 30.868 31.823 -0.018 0.000 0.879 96 V HN 0.687 nan 8.190 nan 0.000 0.482 97 G N 3.517 112.312 108.800 -0.008 0.000 2.179 97 G HA2 -0.143 3.819 3.960 0.003 0.000 0.260 97 G HA3 -0.143 3.819 3.960 0.003 0.000 0.260 97 G C 0.468 175.364 174.900 -0.006 0.000 0.977 97 G CA 0.177 45.275 45.100 -0.004 0.000 0.641 97 G HN 1.765 nan 8.290 nan 0.000 0.533 98 A N -0.119 122.696 122.820 -0.009 0.000 2.548 98 A HA 0.603 4.925 4.320 0.003 0.000 0.247 98 A C 2.008 179.612 177.584 0.033 0.000 1.067 98 A CA 2.080 54.115 52.037 -0.003 0.000 0.757 98 A CB -0.214 18.784 19.000 -0.003 0.000 0.996 98 A HN 2.417 nan 8.150 nan 0.000 0.504 99 G N 0.823 109.626 108.800 0.005 0.000 2.195 99 G HA2 0.016 3.978 3.960 0.003 0.000 0.224 99 G HA3 0.016 3.978 3.960 0.003 0.000 0.224 99 G C 1.028 175.888 174.900 -0.067 0.000 0.990 99 G CA 0.894 45.963 45.100 -0.051 0.000 0.639 99 G HN 1.882 nan 8.290 nan 0.000 0.514 100 A N -0.544 122.265 122.820 -0.019 0.000 1.997 100 A HA 0.606 4.928 4.320 0.003 0.000 0.212 100 A C 1.396 178.978 177.584 -0.003 0.000 1.178 100 A CA 2.367 54.399 52.037 -0.009 0.000 0.698 100 A CB 0.023 19.028 19.000 0.008 0.000 0.842 100 A HN 1.898 nan 8.150 nan 0.000 0.458 101 T N -4.987 109.572 114.554 0.009 0.000 2.916 101 T HA 0.505 4.857 4.350 0.003 0.000 0.305 101 T C -2.410 172.317 174.700 0.043 0.000 1.119 101 T CA -1.160 60.963 62.100 0.037 0.000 1.008 101 T CB 2.226 71.142 68.868 0.081 0.000 1.129 101 T HN -0.074 nan 8.240 nan 0.000 0.480 102 P HA -0.095 nan 4.420 nan 0.000 0.217 102 P C 1.398 178.768 177.300 0.116 0.000 1.150 102 P CA 0.765 63.902 63.100 0.063 0.000 0.832 102 P CB -0.101 31.634 31.700 0.059 0.000 0.787 103 F N 1.992 121.934 119.950 -0.014 0.000 2.161 103 F HA -0.150 4.379 4.527 0.003 0.000 0.300 103 F C 2.301 178.094 175.800 -0.011 0.000 1.089 103 F CA 1.338 59.332 58.000 -0.011 0.000 1.282 103 F CB -0.612 38.381 39.000 -0.011 0.000 1.010 103 F HN -0.228 nan 8.300 nan 0.000 0.485 104 R N -0.922 119.511 120.500 -0.112 0.000 2.090 104 R HA -0.065 4.277 4.340 0.003 0.000 0.228 104 R C 2.078 178.291 176.300 -0.146 0.000 1.110 104 R CA 1.706 57.678 56.100 -0.213 0.000 0.973 104 R CB -0.931 29.311 30.300 -0.096 0.000 0.869 104 R HN 0.240 nan 8.270 nan 0.000 0.440 105 T N 0.900 115.413 114.554 -0.068 0.000 2.777 105 T HA -0.141 4.211 4.350 0.003 0.000 0.266 105 T C 1.648 176.318 174.700 -0.051 0.000 1.040 105 T CA 1.422 63.497 62.100 -0.042 0.000 1.141 105 T CB -0.112 68.747 68.868 -0.016 0.000 0.868 105 T HN 0.187 nan 8.240 nan 0.000 0.444 106 E N 1.159 121.331 120.200 -0.046 0.000 2.106 106 E HA -0.029 4.323 4.350 0.003 0.000 0.192 106 E C 2.387 178.940 176.600 -0.078 0.000 0.984 106 E CA 0.911 57.291 56.400 -0.033 0.000 0.806 106 E CB -0.370 29.342 29.700 0.020 0.000 0.750 106 E HN 0.298 nan 8.360 nan 0.000 0.458 107 S N -0.094 115.500 115.700 -0.177 0.000 2.368 107 S HA -0.112 4.360 4.470 0.003 0.000 0.224 107 S C 1.967 176.480 174.600 -0.144 0.000 1.029 107 S CA 0.927 58.993 58.200 -0.223 0.000 0.988 107 S CB -0.373 62.552 63.200 -0.459 0.000 0.838 107 S HN 0.487 nan 8.310 nan 0.000 0.462 108 A N 1.904 124.647 122.820 -0.127 0.000 1.877 108 A HA -0.100 4.222 4.320 0.003 0.000 0.216 108 A C 2.141 179.689 177.584 -0.061 0.000 1.186 108 A CA 1.272 53.257 52.037 -0.086 0.000 0.620 108 A CB -0.466 18.491 19.000 -0.071 0.000 0.822 108 A HN 0.391 nan 8.150 nan 0.000 0.443 109 R N -0.487 119.983 120.500 -0.051 0.000 2.081 109 R HA -0.126 4.216 4.340 0.003 0.000 0.235 109 R C 1.633 177.915 176.300 -0.030 0.000 1.131 109 R CA 1.451 57.531 56.100 -0.034 0.000 0.960 109 R CB -0.370 29.916 30.300 -0.023 0.000 0.856 109 R HN 0.474 nan 8.270 nan 0.000 0.436 110 D N 0.598 120.977 120.400 -0.035 0.000 2.117 110 D HA -0.137 4.505 4.640 0.003 0.000 0.197 110 D C 1.864 178.149 176.300 -0.026 0.000 0.987 110 D CA 1.116 55.101 54.000 -0.025 0.000 0.829 110 D CB -0.113 40.673 40.800 -0.024 0.000 0.961 110 D HN 0.214 nan 8.370 nan 0.000 0.460 111 I N 0.597 121.144 120.570 -0.038 0.000 2.226 111 I HA -0.224 3.948 4.170 0.003 0.000 0.245 111 I C 2.311 178.411 176.117 -0.028 0.000 1.100 111 I CA 0.728 62.007 61.300 -0.035 0.000 1.374 111 I CB -0.120 37.852 38.000 -0.047 0.000 1.057 111 I HN -0.035 nan 8.210 nan 0.000 0.413 112 I N 0.232 120.785 120.570 -0.029 0.000 2.286 112 I HA -0.251 3.921 4.170 0.003 0.000 0.248 112 I C 2.632 178.738 176.117 -0.018 0.000 1.115 112 I CA 1.233 62.518 61.300 -0.024 0.000 1.392 112 I CB -0.410 37.575 38.000 -0.025 0.000 1.065 112 I HN 0.145 nan 8.210 nan 0.000 0.418 113 R N 0.489 120.980 120.500 -0.016 0.000 2.092 113 R HA -0.095 4.247 4.340 0.003 0.000 0.231 113 R C 1.729 178.024 176.300 -0.008 0.000 1.119 113 R CA 0.965 57.058 56.100 -0.011 0.000 0.970 113 R CB -0.031 30.264 30.300 -0.008 0.000 0.864 113 R HN 0.349 nan 8.270 nan 0.000 0.440 114 E N -0.214 119.981 120.200 -0.009 0.000 2.460 114 E HA 0.095 4.447 4.350 0.003 0.000 0.200 114 E C -0.161 176.436 176.600 -0.005 0.000 1.011 114 E CA 0.290 56.687 56.400 -0.005 0.000 0.912 114 E CB 1.068 30.766 29.700 -0.003 0.000 0.953 114 E HN -0.012 nan 8.360 nan 0.000 0.494 115 V N 1.525 121.433 119.914 -0.009 0.000 2.638 115 V HA 0.308 4.430 4.120 0.003 0.000 0.306 115 V C 0.009 176.097 176.094 -0.010 0.000 1.052 115 V CA -1.011 61.284 62.300 -0.009 0.000 0.885 115 V CB 2.522 34.337 31.823 -0.014 0.000 0.999 115 V HN -0.029 nan 8.190 nan 0.000 0.424 116 R N 4.296 124.792 120.500 -0.007 0.000 2.296 116 R HA 0.494 4.836 4.340 0.003 0.000 0.323 116 R C -1.153 175.141 176.300 -0.010 0.000 1.067 116 R CA -0.227 55.868 56.100 -0.008 0.000 0.946 116 R CB 0.240 30.537 30.300 -0.005 0.000 0.991 116 R HN 0.693 nan 8.270 nan 0.000 0.448 117 L N 4.344 125.559 121.223 -0.013 0.000 2.309 117 L HA 0.399 4.741 4.340 0.003 0.000 0.282 117 L C 1.077 177.939 176.870 -0.014 0.000 1.036 117 L CA -0.517 54.314 54.840 -0.016 0.000 0.806 117 L CB 1.867 43.914 42.059 -0.020 0.000 1.220 117 L HN 0.791 nan 8.230 nan 0.000 0.429 118 A N 2.709 125.521 122.820 -0.014 0.000 1.970 118 A HA 0.523 4.845 4.320 0.003 0.000 0.216 118 A C 0.870 178.444 177.584 -0.017 0.000 1.170 118 A CA 1.240 53.269 52.037 -0.014 0.000 0.645 118 A CB -0.013 18.981 19.000 -0.010 0.000 0.816 118 A HN 0.798 nan 8.150 nan 0.000 0.447 119 A N -1.488 121.320 122.820 -0.019 0.000 2.608 119 A HA 0.660 4.982 4.320 0.003 0.000 0.292 119 A C -1.396 176.171 177.584 -0.027 0.000 1.066 119 A CA -0.459 51.564 52.037 -0.023 0.000 0.676 119 A CB 0.598 19.582 19.000 -0.026 0.000 1.277 119 A HN 0.266 nan 8.150 nan 0.000 0.413 120 I N 1.250 121.803 120.570 -0.029 0.000 2.499 120 I HA 0.511 4.683 4.170 0.003 0.000 0.288 120 I C -0.312 175.782 176.117 -0.037 0.000 1.048 120 I CA -0.714 60.566 61.300 -0.033 0.000 1.062 120 I CB 1.863 39.844 38.000 -0.032 0.000 1.238 120 I HN 0.539 nan 8.210 nan 0.000 0.426 121 R N 4.431 124.906 120.500 -0.042 0.000 2.439 121 R HA 0.849 5.191 4.340 0.003 0.000 0.310 121 R C -0.743 175.532 176.300 -0.042 0.000 0.955 121 R CA -0.497 55.574 56.100 -0.048 0.000 0.853 121 R CB 1.684 31.946 30.300 -0.064 0.000 1.171 121 R HN 0.928 nan 8.270 nan 0.000 0.449 122 G N 2.322 111.100 108.800 -0.036 0.000 2.489 122 G HA2 0.147 4.109 3.960 0.003 0.000 0.305 122 G HA3 0.147 4.109 3.960 0.003 0.000 0.305 122 G C -1.349 173.536 174.900 -0.024 0.000 1.311 122 G CA -0.839 44.244 45.100 -0.028 0.000 0.813 122 G HN 0.620 nan 8.290 nan 0.000 0.480 123 N N -0.535 118.155 118.700 -0.017 0.000 2.463 123 N HA 0.552 5.294 4.740 0.003 0.000 0.270 123 N C 1.498 176.991 175.510 -0.028 0.000 1.205 123 N CA 0.428 53.468 53.050 -0.016 0.000 0.974 123 N CB 1.350 39.835 38.487 -0.004 0.000 1.197 123 N HN 0.873 nan 8.380 nan 0.000 0.504 124 A N 0.776 123.576 122.820 -0.032 0.000 1.884 124 A HA -0.199 4.123 4.320 0.003 0.000 0.219 124 A C 2.198 179.730 177.584 -0.086 0.000 1.197 124 A CA 2.817 54.822 52.037 -0.054 0.000 0.637 124 A CB -1.772 17.200 19.000 -0.046 0.000 0.827 124 A HN 0.936 nan 8.150 nan 0.000 0.450 125 A N -0.592 122.189 122.820 -0.065 0.000 1.902 125 A HA -0.187 4.135 4.320 0.003 0.000 0.217 125 A C 1.914 179.467 177.584 -0.052 0.000 1.181 125 A CA 1.771 53.759 52.037 -0.083 0.000 0.623 125 A CB -0.580 18.440 19.000 0.033 0.000 0.818 125 A HN 0.685 nan 8.150 nan 0.000 0.443 126 E N -0.398 119.797 120.200 -0.008 0.000 2.077 126 E HA -0.143 4.209 4.350 0.003 0.000 0.193 126 E C 1.851 178.435 176.600 -0.026 0.000 0.989 126 E CA 1.059 57.463 56.400 0.008 0.000 0.800 126 E CB -0.190 29.509 29.700 -0.001 0.000 0.746 126 E HN 0.530 nan 8.360 nan 0.000 0.452 127 I N 1.144 121.679 120.570 -0.058 0.000 2.202 127 I HA -0.192 3.980 4.170 0.003 0.000 0.242 127 I C 2.514 178.566 176.117 -0.107 0.000 1.091 127 I CA 1.065 62.323 61.300 -0.070 0.000 1.368 127 I CB -1.405 36.555 38.000 -0.067 0.000 1.058 127 I HN 0.029 nan 8.210 nan 0.000 0.410 128 A N 0.390 123.102 122.820 -0.181 0.000 1.883 128 A HA -0.239 4.083 4.320 0.003 0.000 0.217 128 A C 2.148 179.563 177.584 -0.281 0.000 1.186 128 A CA 1.680 53.546 52.037 -0.285 0.000 0.624 128 A CB -1.002 17.741 19.000 -0.427 0.000 0.822 128 A HN 0.455 nan 8.150 nan 0.000 0.444 129 H N -0.574 118.446 119.070 -0.083 0.000 2.495 129 H HA -0.016 4.542 4.556 0.003 0.000 0.287 129 H C 2.133 177.424 175.328 -0.062 0.000 1.033 129 H CA 1.602 57.606 56.048 -0.073 0.000 1.307 129 H CB -0.496 29.236 29.762 -0.050 0.000 1.401 129 H HN 0.479 nan 8.280 nan 0.000 0.555 130 T N 0.240 114.814 114.554 0.033 0.000 2.809 130 T HA -0.040 4.312 4.350 0.003 0.000 0.260 130 T C 2.381 177.070 174.700 -0.018 0.000 1.039 130 T CA 0.977 63.078 62.100 0.002 0.000 1.141 130 T CB -0.235 68.623 68.868 -0.017 0.000 0.869 130 T HN 0.086 nan 8.240 nan 0.000 0.437 131 V N 0.483 120.372 119.914 -0.042 0.000 2.548 131 V HA 0.241 4.363 4.120 0.003 0.000 0.249 131 V C 1.334 177.395 176.094 -0.055 0.000 1.055 131 V CA 1.017 63.285 62.300 -0.052 0.000 1.065 131 V CB -1.281 30.501 31.823 -0.069 0.000 0.681 131 V HN 0.774 nan 8.190 nan 0.000 0.462 132 G N -0.249 108.511 108.800 -0.067 0.000 3.225 132 G HA2 -0.084 3.878 3.960 0.003 0.000 0.686 132 G HA3 -0.084 3.878 3.960 0.003 0.000 0.686 132 G C -0.719 174.082 174.900 -0.164 0.000 1.105 132 G CA -0.614 44.444 45.100 -0.071 0.000 0.831 132 G HN 0.270 nan 8.290 nan 0.000 0.578 133 V N 2.916 122.678 119.914 -0.252 0.000 2.450 133 V HA 0.393 4.515 4.120 0.003 0.000 0.281 133 V C 1.276 177.085 176.094 -0.475 0.000 1.019 133 V CA 1.252 63.236 62.300 -0.527 0.000 1.062 133 V CB 0.749 31.988 31.823 -0.974 0.000 0.979 133 V HN 0.983 nan 8.190 nan 0.000 0.477 134 T N 2.095 116.411 114.554 -0.396 0.000 3.138 134 T HA 0.079 4.431 4.350 0.003 0.000 0.245 134 T C 0.342 174.930 174.700 -0.186 0.000 0.982 134 T CA 0.153 62.131 62.100 -0.203 0.000 1.134 134 T CB 0.257 69.063 68.868 -0.104 0.000 1.032 134 T HN 0.743 nan 8.240 nan 0.000 0.442 135 D N -0.199 120.074 120.400 -0.211 0.000 2.280 135 D HA 0.234 4.876 4.640 0.003 0.000 0.236 135 D C -0.340 175.867 176.300 -0.155 0.000 1.082 135 D CA -0.567 53.383 54.000 -0.083 0.000 0.834 135 D CB 0.741 41.513 40.800 -0.047 0.000 1.100 135 D HN 0.225 nan 8.370 nan 0.000 0.486 136 W N 3.081 124.377 121.300 -0.006 0.000 2.630 136 W HA 0.260 4.922 4.660 0.003 0.000 0.271 136 W C 0.790 177.305 176.519 -0.007 0.000 1.244 136 W CA -0.334 57.008 57.345 -0.006 0.000 1.353 136 W CB -0.222 29.239 29.460 0.002 0.000 1.080 136 W HN 0.167 nan 8.180 nan 0.000 0.594 137 L N 1.148 122.502 121.223 0.218 0.000 2.499 137 L HA -0.064 4.278 4.340 0.003 0.000 0.281 137 L C 0.978 177.894 176.870 0.076 0.000 1.234 137 L CA 0.792 55.707 54.840 0.125 0.000 0.839 137 L CB 0.269 42.381 42.059 0.088 0.000 1.104 137 L HN 0.093 nan 8.230 nan 0.000 0.500 138 I N -0.519 120.087 120.570 0.061 0.000 3.560 138 I HA 0.091 4.263 4.170 0.003 0.000 0.267 138 I C -0.367 175.770 176.117 0.034 0.000 1.051 138 I CA -0.178 61.145 61.300 0.039 0.000 1.433 138 I CB 0.838 38.861 38.000 0.037 0.000 1.972 138 I HN 0.531 nan 8.210 nan 0.000 0.362 139 K N 0.952 121.374 120.400 0.037 0.000 2.688 139 K HA 0.415 4.737 4.320 0.003 0.000 0.270 139 K C -1.266 175.352 176.600 0.029 0.000 1.013 139 K CA -0.271 56.034 56.287 0.029 0.000 0.924 139 K CB 1.657 34.171 32.500 0.023 0.000 1.378 139 K HN 0.177 nan 8.250 nan 0.000 0.402 140 G N 1.644 110.458 108.800 0.023 0.000 2.400 140 G HA2 0.585 4.547 3.960 0.003 0.000 0.301 140 G HA3 0.585 4.547 3.960 0.003 0.000 0.301 140 G C -0.416 174.494 174.900 0.016 0.000 1.154 140 G CA -0.279 44.833 45.100 0.019 0.000 0.852 140 G HN 0.774 nan 8.290 nan 0.000 0.511 141 V N 0.798 120.721 119.914 0.015 0.000 3.511 141 V HA -0.210 3.912 4.120 0.003 0.000 0.502 141 V C -0.365 175.737 176.094 0.013 0.000 0.682 141 V CA 0.107 62.414 62.300 0.012 0.000 2.051 141 V CB -0.682 31.146 31.823 0.009 0.000 2.482 141 V HN 1.034 nan 8.190 nan 0.000 0.508 142 D N 3.737 124.145 120.400 0.012 0.000 2.356 142 D HA 0.478 5.120 4.640 0.003 0.000 0.272 142 D C 0.556 176.862 176.300 0.010 0.000 1.337 142 D CA 0.990 54.998 54.000 0.012 0.000 0.970 142 D CB 1.039 41.845 40.800 0.011 0.000 1.092 142 D HN 0.901 nan 8.370 nan 0.000 0.516 143 A N 2.282 125.108 122.820 0.010 0.000 1.808 143 A HA 0.652 4.974 4.320 0.003 0.000 0.190 143 A C 0.904 178.493 177.584 0.009 0.000 1.822 143 A CA 0.334 52.376 52.037 0.009 0.000 1.090 143 A CB 0.238 19.243 19.000 0.009 0.000 1.004 143 A HN 0.508 nan 8.150 nan 0.000 0.602 144 G N -0.748 108.059 108.800 0.011 0.000 2.619 144 G HA2 0.499 4.461 3.960 0.003 0.000 0.296 144 G HA3 0.499 4.461 3.960 0.003 0.000 0.296 144 G C -0.541 174.368 174.900 0.014 0.000 1.334 144 G CA -0.245 44.862 45.100 0.012 0.000 0.934 144 G HN 0.005 nan 8.290 nan 0.000 0.476 145 E N 0.022 120.231 120.200 0.015 0.000 2.418 145 E HA 0.163 4.515 4.350 0.003 0.000 0.197 145 E C 2.137 178.748 176.600 0.018 0.000 1.026 145 E CA 1.548 57.958 56.400 0.016 0.000 0.862 145 E CB 0.027 29.737 29.700 0.017 0.000 0.799 145 E HN 1.068 nan 8.360 nan 0.000 0.518 146 G N -0.423 108.389 108.800 0.020 0.000 5.431 146 G HA2 -0.387 3.575 3.960 0.003 0.000 0.322 146 G HA3 -0.387 3.575 3.960 0.003 0.000 0.322 146 G C 1.303 176.217 174.900 0.025 0.000 1.370 146 G CA 1.075 46.187 45.100 0.020 0.000 0.963 146 G HN 1.084 nan 8.290 nan 0.000 0.797 147 G N -1.587 107.227 108.800 0.023 0.000 2.376 147 G HA2 0.127 4.089 3.960 0.003 0.000 0.208 147 G HA3 0.127 4.089 3.960 0.003 0.000 0.208 147 G C 2.169 177.082 174.900 0.021 0.000 1.032 147 G CA 1.157 46.274 45.100 0.028 0.000 0.641 147 G HN 2.148 nan 8.290 nan 0.000 0.503 148 G N 1.630 110.442 108.800 0.019 0.000 2.443 148 G HA2 0.063 4.025 3.960 0.003 0.000 0.219 148 G HA3 0.063 4.025 3.960 0.003 0.000 0.219 148 G C 1.398 176.303 174.900 0.008 0.000 1.131 148 G CA 1.951 47.060 45.100 0.014 0.000 0.775 148 G HN 0.765 nan 8.290 nan 0.000 0.547 149 D N 1.185 121.590 120.400 0.008 0.000 2.144 149 D HA -0.123 4.519 4.640 0.003 0.000 0.200 149 D C 2.208 178.503 176.300 -0.009 0.000 0.978 149 D CA 0.540 54.542 54.000 0.002 0.000 0.833 149 D CB -0.315 40.489 40.800 0.007 0.000 0.961 149 D HN 0.283 nan 8.370 nan 0.000 0.470 150 I N 0.838 121.404 120.570 -0.006 0.000 2.500 150 I HA -0.039 4.133 4.170 0.003 0.000 0.252 150 I C 2.678 178.790 176.117 -0.009 0.000 1.142 150 I CA 0.238 61.530 61.300 -0.013 0.000 1.451 150 I CB -0.605 37.389 38.000 -0.009 0.000 1.093 150 I HN 0.017 nan 8.210 nan 0.000 0.430 151 I N 0.526 121.097 120.570 0.001 0.000 2.286 151 I HA -0.294 3.878 4.170 0.003 0.000 0.248 151 I C 2.813 178.930 176.117 -0.000 0.000 1.115 151 I CA 1.116 62.421 61.300 0.007 0.000 1.392 151 I CB -0.352 37.656 38.000 0.014 0.000 1.065 151 I HN 0.197 nan 8.210 nan 0.000 0.418 152 R N 0.898 121.395 120.500 -0.006 0.000 2.073 152 R HA -0.215 4.127 4.340 0.003 0.000 0.234 152 R C 2.388 178.674 176.300 -0.024 0.000 1.134 152 R CA 1.544 57.637 56.100 -0.013 0.000 0.952 152 R CB -0.299 29.994 30.300 -0.011 0.000 0.850 152 R HN 0.196 nan 8.270 nan 0.000 0.433 153 L N 0.781 121.984 121.223 -0.034 0.000 2.012 153 L HA -0.122 4.220 4.340 0.003 0.000 0.210 153 L C 2.239 179.084 176.870 -0.042 0.000 1.073 153 L CA 2.287 57.095 54.840 -0.052 0.000 0.748 153 L CB -0.889 41.130 42.059 -0.066 0.000 0.891 153 L HN 0.265 nan 8.230 nan 0.000 0.431 154 A N -0.920 121.884 122.820 -0.026 0.000 1.851 154 A HA -0.339 3.983 4.320 0.003 0.000 0.216 154 A C 2.359 179.939 177.584 -0.008 0.000 1.195 154 A CA 2.153 54.181 52.037 -0.014 0.000 0.622 154 A CB -0.956 18.046 19.000 0.002 0.000 0.831 154 A HN 0.675 nan 8.150 nan 0.000 0.444 155 Q N -0.950 118.849 119.800 -0.002 0.000 2.124 155 Q HA -0.240 4.102 4.340 0.003 0.000 0.202 155 Q C 2.267 178.258 176.000 -0.015 0.000 0.977 155 Q CA 1.781 57.583 55.803 -0.002 0.000 0.850 155 Q CB -0.157 28.580 28.738 -0.002 0.000 0.901 155 Q HN 0.797 nan 8.270 nan 0.000 0.429 156 Q N -0.558 119.228 119.800 -0.023 0.000 2.084 156 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 156 Q C 2.070 178.051 176.000 -0.033 0.000 0.978 156 Q CA 1.359 57.144 55.803 -0.030 0.000 0.844 156 Q CB -0.154 28.561 28.738 -0.040 0.000 0.898 156 Q HN 0.495 nan 8.270 nan 0.000 0.426 157 A N 0.906 123.704 122.820 -0.037 0.000 1.902 157 A HA -0.116 4.206 4.320 0.003 0.000 0.217 157 A C 2.267 179.835 177.584 -0.027 0.000 1.181 157 A CA 1.534 53.548 52.037 -0.038 0.000 0.623 157 A CB -0.746 18.227 19.000 -0.045 0.000 0.818 157 A HN 0.410 nan 8.150 nan 0.000 0.443 158 A N -0.630 122.179 122.820 -0.018 0.000 1.902 158 A HA -0.228 4.094 4.320 0.003 0.000 0.217 158 A C 2.127 179.704 177.584 -0.012 0.000 1.181 158 A CA 1.760 53.791 52.037 -0.009 0.000 0.623 158 A CB -0.566 18.437 19.000 0.004 0.000 0.818 158 A HN 0.653 nan 8.150 nan 0.000 0.443 159 Q N -0.431 119.359 119.800 -0.016 0.000 2.079 159 Q HA -0.142 4.200 4.340 0.003 0.000 0.200 159 Q C 2.112 178.101 176.000 -0.018 0.000 0.974 159 Q CA 1.664 57.456 55.803 -0.018 0.000 0.840 159 Q CB -0.160 28.565 28.738 -0.022 0.000 0.898 159 Q HN 0.642 nan 8.270 nan 0.000 0.430 160 K N 0.363 120.751 120.400 -0.021 0.000 2.025 160 K HA -0.070 4.252 4.320 0.003 0.000 0.207 160 K C 1.772 178.361 176.600 -0.019 0.000 1.049 160 K CA 0.958 57.232 56.287 -0.021 0.000 0.933 160 K CB 0.042 32.526 32.500 -0.027 0.000 0.714 160 K HN 0.187 nan 8.250 nan 0.000 0.438 161 L N 0.514 121.725 121.223 -0.020 0.000 2.592 161 L HA 0.082 4.424 4.340 0.003 0.000 0.227 161 L C 0.117 176.978 176.870 -0.014 0.000 1.127 161 L CA -0.271 54.559 54.840 -0.018 0.000 0.884 161 L CB -0.551 41.495 42.059 -0.021 0.000 1.065 161 L HN 0.287 nan 8.230 nan 0.000 0.457 162 N N 0.941 119.633 118.700 -0.013 0.000 2.705 162 N HA -0.201 4.541 4.740 0.003 0.000 0.255 162 N C -0.183 175.322 175.510 -0.008 0.000 1.008 162 N CA 1.091 54.135 53.050 -0.009 0.000 0.742 162 N CB -0.563 37.919 38.487 -0.008 0.000 0.906 162 N HN 0.461 nan 8.380 nan 0.000 0.541 163 T N -1.994 112.556 114.554 -0.008 0.000 2.681 163 T HA 0.620 4.972 4.350 0.003 0.000 0.296 163 T C -1.131 173.567 174.700 -0.004 0.000 1.157 163 T CA -0.206 61.889 62.100 -0.009 0.000 1.025 163 T CB 1.035 69.895 68.868 -0.014 0.000 1.441 163 T HN -0.035 nan 8.240 nan 0.000 0.504 164 V N 2.936 122.846 119.914 -0.007 0.000 2.465 164 V HA 0.510 4.632 4.120 0.003 0.000 0.279 164 V C -0.323 175.766 176.094 -0.007 0.000 1.045 164 V CA -0.706 61.594 62.300 -0.001 0.000 0.938 164 V CB 1.251 33.069 31.823 -0.008 0.000 0.986 164 V HN 0.590 nan 8.190 nan 0.000 0.467 165 I N 4.388 124.958 120.570 -0.000 0.000 2.355 165 I HA 0.549 4.721 4.170 0.003 0.000 0.288 165 I C 0.316 176.428 176.117 -0.009 0.000 0.999 165 I CA -0.415 60.879 61.300 -0.010 0.000 1.163 165 I CB 1.411 39.404 38.000 -0.011 0.000 1.316 165 I HN 0.669 nan 8.210 nan 0.000 0.454 166 A N 8.406 131.212 122.820 -0.023 0.000 2.316 166 A HA 0.715 5.037 4.320 0.003 0.000 0.324 166 A C -0.343 177.222 177.584 -0.033 0.000 1.375 166 A CA -0.429 51.591 52.037 -0.029 0.000 0.882 166 A CB 0.269 19.240 19.000 -0.047 0.000 1.152 166 A HN 0.631 nan 8.150 nan 0.000 0.512 167 I N 3.190 123.744 120.570 -0.027 0.000 2.321 167 I HA 0.380 4.552 4.170 0.003 0.000 0.291 167 I C 0.509 176.609 176.117 -0.027 0.000 0.998 167 I CA -0.154 61.129 61.300 -0.028 0.000 1.227 167 I CB 1.945 39.929 38.000 -0.026 0.000 1.368 167 I HN 0.704 nan 8.210 nan 0.000 0.466 168 T N 1.873 116.412 114.554 -0.024 0.000 2.908 168 T HA 0.945 5.297 4.350 0.003 0.000 0.290 168 T C -0.024 174.674 174.700 -0.004 0.000 1.034 168 T CA -0.460 61.630 62.100 -0.016 0.000 1.010 168 T CB 2.456 71.316 68.868 -0.013 0.000 1.068 168 T HN 0.948 nan 8.240 nan 0.000 0.481 169 G N 1.460 110.262 108.800 0.003 0.000 2.439 169 G HA2 0.163 4.125 3.960 0.003 0.000 0.186 169 G HA3 0.163 4.125 3.960 0.003 0.000 0.186 169 G C 0.338 175.241 174.900 0.005 0.000 1.260 169 G CA 0.133 45.238 45.100 0.009 0.000 1.020 169 G HN 0.699 nan 8.290 nan 0.000 0.470 170 E N 0.471 120.672 120.200 0.003 0.000 2.110 170 E HA -0.091 4.261 4.350 0.003 0.000 0.193 170 E C 2.429 179.032 176.600 0.006 0.000 0.988 170 E CA 2.141 58.543 56.400 0.004 0.000 0.804 170 E CB -0.696 29.006 29.700 0.003 0.000 0.745 170 E HN 0.389 nan 8.360 nan 0.000 0.458 171 V N 1.154 121.067 119.914 -0.002 0.000 2.298 171 V HA -0.079 4.043 4.120 0.003 0.000 0.226 171 V C 0.073 176.136 176.094 -0.052 0.000 1.053 171 V CA 1.124 63.418 62.300 -0.010 0.000 1.029 171 V CB -0.863 30.956 31.823 -0.006 0.000 0.659 171 V HN 0.176 nan 8.190 nan 0.000 0.470 172 D N -0.927 119.443 120.400 -0.050 0.000 3.672 172 D HA -0.053 4.589 4.640 0.003 0.000 0.216 172 D C -1.110 175.146 176.300 -0.073 0.000 1.119 172 D CA 0.272 54.230 54.000 -0.070 0.000 0.914 172 D CB -0.646 40.091 40.800 -0.106 0.000 0.685 172 D HN 0.236 nan 8.370 nan 0.000 0.326 173 V N 3.338 123.233 119.914 -0.032 0.000 2.709 173 V HA 0.688 4.810 4.120 0.003 0.000 0.308 173 V C 0.540 176.645 176.094 0.017 0.000 1.062 173 V CA -0.676 61.624 62.300 -0.000 0.000 0.901 173 V CB 2.206 34.034 31.823 0.008 0.000 1.003 173 V HN 0.357 nan 8.190 nan 0.000 0.425 174 I N 3.277 123.882 120.570 0.060 0.000 2.498 174 I HA 0.905 5.077 4.170 0.003 0.000 0.290 174 I C -0.058 176.138 176.117 0.131 0.000 1.032 174 I CA -0.584 60.754 61.300 0.063 0.000 1.073 174 I CB 2.044 40.062 38.000 0.030 0.000 1.251 174 I HN 0.764 nan 8.210 nan 0.000 0.426 175 A N 4.228 127.109 122.820 0.101 0.000 2.606 175 A HA 0.763 5.085 4.320 0.003 0.000 0.293 175 A C -1.674 175.970 177.584 0.099 0.000 1.082 175 A CA -0.586 51.533 52.037 0.136 0.000 0.685 175 A CB 1.961 21.020 19.000 0.098 0.000 1.284 175 A HN 0.738 nan 8.150 nan 0.000 0.408 176 D N -0.648 119.828 120.400 0.127 0.000 2.723 176 D HA 0.481 5.122 4.640 0.003 0.000 0.247 176 D C 0.875 177.202 176.300 0.044 0.000 1.134 176 D CA 0.446 54.496 54.000 0.082 0.000 1.099 176 D CB -0.334 40.533 40.800 0.111 0.000 1.287 176 D HN 0.206 nan 8.370 nan 0.000 0.634 177 T N -0.836 113.728 114.554 0.016 0.000 2.720 177 T HA -0.093 4.259 4.350 0.003 0.000 0.268 177 T C 1.465 176.117 174.700 -0.079 0.000 1.037 177 T CA 2.384 64.470 62.100 -0.024 0.000 1.144 177 T CB -0.353 68.501 68.868 -0.024 0.000 0.864 177 T HN 0.568 nan 8.240 nan 0.000 0.444 178 S N -0.308 115.290 115.700 -0.170 0.000 2.666 178 S HA 0.193 4.665 4.470 0.003 0.000 0.239 178 S C 0.122 174.393 174.600 -0.548 0.000 1.031 178 S CA -0.711 57.267 58.200 -0.370 0.000 1.015 178 S CB 0.265 63.174 63.200 -0.486 0.000 0.981 178 S HN 0.460 nan 8.310 nan 0.000 0.547 179 H N 0.471 119.588 119.070 0.078 0.000 2.690 179 H HA 0.736 5.294 4.556 0.003 0.000 0.368 179 H C -1.293 174.139 175.328 0.174 0.000 1.150 179 H CA -0.656 55.474 56.048 0.138 0.000 1.174 179 H CB 2.112 32.066 29.762 0.320 0.000 1.684 179 H HN 0.058 nan 8.280 nan 0.000 0.538 180 V N 2.845 122.896 119.914 0.228 0.000 2.760 180 V HA 0.365 4.487 4.120 0.003 0.000 0.309 180 V C -1.238 174.922 176.094 0.110 0.000 1.077 180 V CA -0.822 61.590 62.300 0.188 0.000 0.910 180 V CB 1.883 33.749 31.823 0.072 0.000 1.008 180 V HN 0.607 nan 8.190 nan 0.000 0.424 181 Y N 0.794 121.142 120.300 0.080 0.000 2.581 181 Y HA 0.740 5.292 4.550 0.003 0.000 0.345 181 Y C 0.357 176.270 175.900 0.022 0.000 1.036 181 Y CA -0.865 57.273 58.100 0.062 0.000 1.042 181 Y CB 2.574 41.069 38.460 0.059 0.000 1.289 181 Y HN 0.714 nan 8.280 nan 0.000 0.471 182 T N 0.675 115.339 114.554 0.182 0.000 2.841 182 T HA 0.818 5.170 4.350 0.003 0.000 0.283 182 T C -1.100 173.553 174.700 -0.078 0.000 1.000 182 T CA -0.789 61.324 62.100 0.021 0.000 0.977 182 T CB 0.789 69.692 68.868 0.057 0.000 0.979 182 T HN 0.487 nan 8.240 nan 0.000 0.446 183 L N 3.038 124.103 121.223 -0.262 0.000 2.334 183 L HA 0.536 4.878 4.340 0.003 0.000 0.273 183 L C 0.120 176.679 176.870 -0.518 0.000 1.013 183 L CA -1.126 53.583 54.840 -0.220 0.000 0.816 183 L CB 1.626 43.635 42.059 -0.084 0.000 1.278 183 L HN 0.781 nan 8.230 nan 0.000 0.431 184 H N 2.269 121.377 119.070 0.063 0.000 2.535 184 H HA 0.348 4.906 4.556 0.003 0.000 0.232 184 H C -1.038 174.331 175.328 0.069 0.000 1.405 184 H CA -0.348 55.736 56.048 0.060 0.000 1.224 184 H CB 0.571 30.368 29.762 0.059 0.000 1.763 184 H HN 0.521 nan 8.280 nan 0.000 0.529 185 N N 1.157 119.924 118.700 0.112 0.000 2.581 185 N HA 0.395 5.137 4.740 0.003 0.000 0.279 185 N C -0.079 175.491 175.510 0.099 0.000 1.124 185 N CA -0.146 52.971 53.050 0.111 0.000 0.833 185 N CB 2.779 41.334 38.487 0.113 0.000 1.338 185 N HN 0.604 nan 8.380 nan 0.000 0.533 186 G N 0.140 109.000 108.800 0.100 0.000 2.554 186 G HA2 0.475 4.437 3.960 0.003 0.000 0.306 186 G HA3 0.475 4.437 3.960 0.003 0.000 0.306 186 G C -2.012 172.972 174.900 0.139 0.000 1.320 186 G CA -0.369 44.801 45.100 0.118 0.000 0.800 186 G HN 0.518 nan 8.290 nan 0.000 0.481 187 H N -1.026 118.056 119.070 0.020 0.000 3.112 187 H HA 0.417 4.974 4.556 0.003 0.000 0.347 187 H C 0.820 176.103 175.328 -0.074 0.000 1.188 187 H CA -0.634 55.389 56.048 -0.042 0.000 1.240 187 H CB 1.941 31.659 29.762 -0.073 0.000 1.920 187 H HN 0.375 nan 8.280 nan 0.000 0.535 188 K N 2.773 122.936 120.400 -0.395 0.000 2.209 188 K HA -0.062 4.260 4.320 0.003 0.000 0.204 188 K C 1.516 178.053 176.600 -0.105 0.000 1.048 188 K CA 1.110 57.273 56.287 -0.206 0.000 0.940 188 K CB 0.089 32.435 32.500 -0.257 0.000 0.729 188 K HN 0.540 nan 8.250 nan 0.000 0.451 189 L N 0.893 122.088 121.223 -0.046 0.000 2.265 189 L HA -0.180 4.162 4.340 0.003 0.000 0.215 189 L C 2.011 178.735 176.870 -0.244 0.000 1.117 189 L CA 0.763 55.379 54.840 -0.372 0.000 0.782 189 L CB -0.297 41.045 42.059 -1.194 0.000 0.914 189 L HN 0.212 nan 8.230 nan 0.000 0.441 190 L N -0.547 120.680 121.223 0.007 0.000 2.191 190 L HA -0.182 4.160 4.340 0.003 0.000 0.212 190 L C 2.594 179.551 176.870 0.146 0.000 1.103 190 L CA 1.629 56.622 54.840 0.254 0.000 0.769 190 L CB -0.799 41.431 42.059 0.286 0.000 0.908 190 L HN 0.438 nan 8.230 nan 0.000 0.438 191 T N -4.146 110.443 114.554 0.058 0.000 3.113 191 T HA -0.056 4.296 4.350 0.003 0.000 0.263 191 T C 1.533 176.247 174.700 0.023 0.000 1.143 191 T CA 0.454 62.576 62.100 0.036 0.000 1.090 191 T CB -0.050 68.822 68.868 0.006 0.000 0.922 191 T HN 0.097 nan 8.240 nan 0.000 0.521 192 K N 0.892 121.307 120.400 0.025 0.000 2.358 192 K HA 0.337 4.659 4.320 0.003 0.000 0.197 192 K C -0.160 176.460 176.600 0.032 0.000 1.025 192 K CA 0.010 56.307 56.287 0.016 0.000 1.104 192 K CB 1.003 33.499 32.500 -0.008 0.000 0.855 192 K HN 0.325 nan 8.250 nan 0.000 0.531 193 V N 1.628 121.575 119.914 0.055 0.000 2.378 193 V HA 0.141 4.263 4.120 0.003 0.000 0.288 193 V C 0.275 176.320 176.094 -0.082 0.000 1.016 193 V CA -0.880 61.401 62.300 -0.032 0.000 0.840 193 V CB 1.615 33.434 31.823 -0.008 0.000 0.994 193 V HN 0.048 nan 8.190 nan 0.000 0.431 194 T N 3.773 118.247 114.554 -0.134 0.000 2.940 194 T HA 0.407 4.759 4.350 0.003 0.000 0.309 194 T C 1.288 175.924 174.700 -0.106 0.000 1.056 194 T CA 1.425 63.472 62.100 -0.089 0.000 1.137 194 T CB 0.308 69.131 68.868 -0.075 0.000 0.976 194 T HN 1.720 nan 8.240 nan 0.000 0.547 195 G N 2.778 111.596 108.800 0.030 0.000 2.148 195 G HA2 -0.252 3.710 3.960 0.003 0.000 0.254 195 G HA3 -0.252 3.710 3.960 0.003 0.000 0.254 195 G C 1.134 176.213 174.900 0.298 0.000 0.981 195 G CA 0.555 45.750 45.100 0.159 0.000 0.670 195 G HN 1.238 nan 8.290 nan 0.000 0.528 196 A N -0.059 122.903 122.820 0.237 0.000 1.933 196 A HA 0.310 4.632 4.320 0.003 0.000 0.218 196 A C 2.681 180.425 177.584 0.267 0.000 1.175 196 A CA 2.277 54.540 52.037 0.377 0.000 0.628 196 A CB -0.747 18.436 19.000 0.306 0.000 0.814 196 A HN 1.552 nan 8.150 nan 0.000 0.444 197 G N -1.285 107.601 108.800 0.144 0.000 2.430 197 G HA2 -0.118 3.844 3.960 0.003 0.000 0.216 197 G HA3 -0.118 3.844 3.960 0.003 0.000 0.216 197 G C 1.502 176.405 174.900 0.006 0.000 1.146 197 G CA 1.125 46.252 45.100 0.046 0.000 0.793 197 G HN 0.525 nan 8.290 nan 0.000 0.537 198 C N 0.214 119.549 119.300 0.058 0.000 2.429 198 C HA 0.012 4.474 4.460 0.003 0.000 0.277 198 C C 2.662 177.663 174.990 0.019 0.000 1.262 198 C CA 0.700 59.744 59.018 0.043 0.000 1.733 198 C CB -0.942 26.848 27.740 0.082 0.000 2.010 198 C HN 0.434 nan 8.230 nan 0.000 0.483 199 L N 0.965 122.225 121.223 0.062 0.000 2.093 199 L HA -0.037 4.305 4.340 0.003 0.000 0.208 199 L C 2.216 178.981 176.870 -0.175 0.000 1.085 199 L CA 1.633 56.462 54.840 -0.018 0.000 0.755 199 L CB -0.986 41.083 42.059 0.016 0.000 0.904 199 L HN 0.279 nan 8.230 nan 0.000 0.435 200 L N -0.748 120.267 121.223 -0.346 0.000 2.046 200 L HA -0.167 4.175 4.340 0.003 0.000 0.208 200 L C 2.254 178.929 176.870 -0.325 0.000 1.077 200 L CA 2.443 56.886 54.840 -0.662 0.000 0.747 200 L CB -1.175 40.456 42.059 -0.713 0.000 0.896 200 L HN 0.337 nan 8.230 nan 0.000 0.432 201 T N -1.015 113.429 114.554 -0.183 0.000 2.821 201 T HA -0.114 4.238 4.350 0.003 0.000 0.267 201 T C 1.930 176.584 174.700 -0.077 0.000 1.046 201 T CA 1.487 63.520 62.100 -0.111 0.000 1.139 201 T CB -0.245 68.582 68.868 -0.069 0.000 0.871 201 T HN 0.427 nan 8.240 nan 0.000 0.454 202 S N 0.971 116.631 115.700 -0.066 0.000 2.383 202 S HA -0.049 4.423 4.470 0.003 0.000 0.227 202 S C 2.296 176.894 174.600 -0.004 0.000 1.026 202 S CA 0.597 58.782 58.200 -0.026 0.000 0.981 202 S CB -0.388 62.801 63.200 -0.019 0.000 0.818 202 S HN 0.287 nan 8.310 nan 0.000 0.472 203 V N 1.519 121.413 119.914 -0.035 0.000 2.427 203 V HA -0.109 4.013 4.120 0.003 0.000 0.248 203 V C 2.290 178.451 176.094 0.113 0.000 1.051 203 V CA 1.196 63.529 62.300 0.056 0.000 1.048 203 V CB -0.715 31.096 31.823 -0.019 0.000 0.666 203 V HN 0.336 nan 8.190 nan 0.000 0.456 204 V N 1.093 120.988 119.914 -0.031 0.000 2.407 204 V HA -0.200 3.922 4.120 0.003 0.000 0.248 204 V C 2.611 178.747 176.094 0.070 0.000 1.055 204 V CA 2.186 64.470 62.300 -0.027 0.000 1.049 204 V CB -1.356 30.419 31.823 -0.080 0.000 0.662 204 V HN 0.615 nan 8.190 nan 0.000 0.455 205 G N -0.459 108.370 108.800 0.048 0.000 2.418 205 G HA2 -0.188 3.774 3.960 0.003 0.000 0.217 205 G HA3 -0.188 3.774 3.960 0.003 0.000 0.217 205 G C 1.776 176.724 174.900 0.080 0.000 1.158 205 G CA 0.965 46.094 45.100 0.049 0.000 0.771 205 G HN 0.603 nan 8.290 nan 0.000 0.545 206 A N 0.339 123.226 122.820 0.112 0.000 1.902 206 A HA 0.103 4.425 4.320 0.003 0.000 0.217 206 A C 2.148 179.757 177.584 0.041 0.000 1.181 206 A CA 1.373 53.452 52.037 0.071 0.000 0.623 206 A CB -0.512 18.530 19.000 0.070 0.000 0.818 206 A HN 0.287 nan 8.150 nan 0.000 0.443 207 F N -0.635 119.298 119.950 -0.028 0.000 2.206 207 F HA -0.124 4.405 4.527 0.003 0.000 0.298 207 F C 2.567 178.352 175.800 -0.024 0.000 1.090 207 F CA 0.845 58.825 58.000 -0.033 0.000 1.323 207 F CB -0.796 38.180 39.000 -0.040 0.000 1.028 207 F HN 0.225 nan 8.300 nan 0.000 0.492 208 C N -0.239 119.155 119.300 0.155 0.000 2.437 208 C HA 0.007 4.469 4.460 0.003 0.000 0.283 208 C C 2.946 177.960 174.990 0.039 0.000 1.424 208 C CA 0.839 59.904 59.018 0.078 0.000 1.782 208 C CB -1.728 26.041 27.740 0.048 0.000 1.833 208 C HN 0.451 nan 8.230 nan 0.000 0.532 209 A N 0.398 123.232 122.820 0.023 0.000 2.119 209 A HA 0.061 4.383 4.320 0.003 0.000 0.217 209 A C 1.957 179.521 177.584 -0.033 0.000 1.153 209 A CA 1.910 53.943 52.037 -0.008 0.000 0.692 209 A CB -0.234 18.758 19.000 -0.015 0.000 0.799 209 A HN 0.638 nan 8.150 nan 0.000 0.458 210 V N -3.804 116.095 119.914 -0.024 0.000 3.562 210 V HA 0.324 4.446 4.120 0.003 0.000 0.270 210 V C 0.143 176.311 176.094 0.124 0.000 1.418 210 V CA 0.496 62.789 62.300 -0.011 0.000 1.033 210 V CB 0.163 31.956 31.823 -0.049 0.000 0.820 210 V HN 0.258 nan 8.190 nan 0.000 0.441 211 E N 1.209 121.474 120.200 0.108 0.000 2.129 211 E HA 0.342 4.694 4.350 0.003 0.000 0.268 211 E C 0.838 177.494 176.600 0.093 0.000 0.900 211 E CA -0.201 56.310 56.400 0.185 0.000 0.755 211 E CB 1.517 31.332 29.700 0.191 0.000 1.117 211 E HN 0.401 nan 8.360 nan 0.000 0.410 212 E N 2.806 123.043 120.200 0.062 0.000 2.097 212 E HA -0.188 4.164 4.350 0.003 0.000 0.196 212 E C 0.306 176.891 176.600 -0.026 0.000 1.000 212 E CA 0.867 57.273 56.400 0.010 0.000 0.804 212 E CB 0.033 29.733 29.700 0.000 0.000 0.740 212 E HN 0.372 nan 8.360 nan 0.000 0.454 213 N N 0.822 119.481 118.700 -0.067 0.000 2.406 213 N HA 0.013 4.755 4.740 0.003 0.000 0.251 213 N C -1.831 173.584 175.510 -0.159 0.000 1.069 213 N CA -1.705 51.216 53.050 -0.214 0.000 0.947 213 N CB 1.147 39.277 38.487 -0.595 0.000 1.111 213 N HN -0.116 nan 8.380 nan 0.000 0.497 214 P HA -0.178 nan 4.420 nan 0.000 0.219 214 P C 1.535 178.797 177.300 -0.063 0.000 1.146 214 P CA 0.539 63.607 63.100 -0.054 0.000 0.808 214 P CB 0.541 32.218 31.700 -0.039 0.000 0.779 215 L N -0.664 120.481 121.223 -0.129 0.000 2.027 215 L HA -0.047 4.295 4.340 0.003 0.000 0.206 215 L C 2.621 179.498 176.870 0.011 0.000 1.074 215 L CA 1.678 56.473 54.840 -0.075 0.000 0.745 215 L CB -1.494 40.516 42.059 -0.082 0.000 0.898 215 L HN -0.173 nan 8.230 nan 0.000 0.433 216 F N -0.657 119.197 119.950 -0.160 0.000 2.146 216 F HA -0.165 4.364 4.527 0.004 0.000 0.298 216 F C 2.489 178.207 175.800 -0.136 0.000 1.096 216 F CA 0.318 58.185 58.000 -0.221 0.000 1.275 216 F CB -0.592 38.288 39.000 -0.200 0.000 1.008 216 F HN 0.251 nan 8.300 nan 0.000 0.480 217 A N 0.646 123.541 122.820 0.125 0.000 1.883 217 A HA -0.169 4.153 4.320 0.003 0.000 0.217 217 A C 2.374 179.955 177.584 -0.004 0.000 1.186 217 A CA 1.843 53.953 52.037 0.121 0.000 0.624 217 A CB -1.167 17.904 19.000 0.118 0.000 0.822 217 A HN 0.330 nan 8.150 nan 0.000 0.444 218 A N -0.256 122.536 122.820 -0.047 0.000 1.902 218 A HA -0.062 4.260 4.320 0.003 0.000 0.217 218 A C 2.131 179.609 177.584 -0.177 0.000 1.181 218 A CA 1.503 53.471 52.037 -0.116 0.000 0.623 218 A CB -0.595 18.359 19.000 -0.076 0.000 0.818 218 A HN 0.509 nan 8.150 nan 0.000 0.443 219 I N -0.350 120.129 120.570 -0.152 0.000 2.226 219 I HA -0.271 3.901 4.170 0.003 0.000 0.245 219 I C 2.981 178.968 176.117 -0.218 0.000 1.100 219 I CA 1.044 62.232 61.300 -0.187 0.000 1.374 219 I CB -0.352 37.493 38.000 -0.258 0.000 1.057 219 I HN 0.363 nan 8.210 nan 0.000 0.413 220 A N 0.781 123.467 122.820 -0.224 0.000 1.877 220 A HA -0.159 4.163 4.320 0.003 0.000 0.216 220 A C 2.554 179.735 177.584 -0.671 0.000 1.186 220 A CA 1.858 53.748 52.037 -0.245 0.000 0.620 220 A CB -0.869 18.141 19.000 0.018 0.000 0.822 220 A HN 0.425 nan 8.150 nan 0.000 0.443 221 A N 0.117 122.240 122.820 -1.162 0.000 1.865 221 A HA -0.130 4.192 4.320 0.003 0.000 0.217 221 A C 2.131 179.361 177.584 -0.592 0.000 1.191 221 A CA 1.680 52.801 52.037 -1.526 0.000 0.623 221 A CB -0.705 17.697 19.000 -0.996 0.000 0.826 221 A HN 0.502 nan 8.150 nan 0.000 0.444 222 I N -0.259 120.099 120.570 -0.352 0.000 2.286 222 I HA -0.209 3.963 4.170 0.003 0.000 0.248 222 I C 2.647 178.736 176.117 -0.048 0.000 1.115 222 I CA 1.346 62.555 61.300 -0.151 0.000 1.392 222 I CB -0.301 37.625 38.000 -0.124 0.000 1.065 222 I HN 0.233 nan 8.210 nan 0.000 0.418 223 S N 0.325 115.969 115.700 -0.094 0.000 2.355 223 S HA -0.148 4.324 4.470 0.003 0.000 0.222 223 S C 2.233 176.848 174.600 0.024 0.000 1.031 223 S CA 1.643 59.833 58.200 -0.017 0.000 0.993 223 S CB -0.170 63.012 63.200 -0.030 0.000 0.859 223 S HN 0.375 nan 8.310 nan 0.000 0.453 224 S N 0.427 116.117 115.700 -0.016 0.000 2.368 224 S HA -0.114 4.358 4.470 0.003 0.000 0.225 224 S C 1.638 176.300 174.600 0.103 0.000 1.030 224 S CA 1.227 59.464 58.200 0.063 0.000 0.999 224 S CB -0.472 62.796 63.200 0.113 0.000 0.844 224 S HN 0.608 nan 8.310 nan 0.000 0.459 225 Y N 2.344 122.615 120.300 -0.049 0.000 2.181 225 Y HA -0.062 4.490 4.550 0.004 0.000 0.288 225 Y C 2.423 178.332 175.900 0.016 0.000 1.146 225 Y CA 1.287 59.377 58.100 -0.017 0.000 1.164 225 Y CB -0.938 37.498 38.460 -0.041 0.000 0.982 225 Y HN 0.232 nan 8.280 nan 0.000 0.515 226 G N -0.809 108.086 108.800 0.157 0.000 2.422 226 G HA2 -0.218 3.744 3.960 0.003 0.000 0.218 226 G HA3 -0.218 3.744 3.960 0.003 0.000 0.218 226 G C 1.682 176.605 174.900 0.039 0.000 1.146 226 G CA 1.291 46.448 45.100 0.094 0.000 0.769 226 G HN 0.359 nan 8.290 nan 0.000 0.547 227 V N 1.464 121.410 119.914 0.053 0.000 2.307 227 V HA -0.091 4.031 4.120 0.003 0.000 0.245 227 V C 3.318 179.402 176.094 -0.016 0.000 1.045 227 V CA 1.934 64.265 62.300 0.051 0.000 1.024 227 V CB -0.827 31.071 31.823 0.125 0.000 0.651 227 V HN 0.464 nan 8.190 nan 0.000 0.449 228 A N 0.165 122.962 122.820 -0.037 0.000 1.908 228 A HA -0.164 4.158 4.320 0.003 0.000 0.218 228 A C 2.431 179.926 177.584 -0.148 0.000 1.181 228 A CA 2.234 54.215 52.037 -0.094 0.000 0.627 228 A CB -0.860 18.069 19.000 -0.119 0.000 0.818 228 A HN 0.580 nan 8.150 nan 0.000 0.445 229 A N -0.809 121.900 122.820 -0.186 0.000 1.933 229 A HA -0.220 4.102 4.320 0.003 0.000 0.218 229 A C 2.131 179.734 177.584 0.032 0.000 1.175 229 A CA 1.711 53.691 52.037 -0.095 0.000 0.628 229 A CB -0.542 18.419 19.000 -0.064 0.000 0.814 229 A HN 0.684 nan 8.150 nan 0.000 0.444 230 Q N -0.466 119.326 119.800 -0.015 0.000 2.046 230 Q HA -0.063 4.279 4.340 0.003 0.000 0.200 230 Q C 2.117 178.050 176.000 -0.111 0.000 0.975 230 Q CA 1.395 57.169 55.803 -0.047 0.000 0.836 230 Q CB -0.330 28.360 28.738 -0.080 0.000 0.896 230 Q HN 0.675 nan 8.270 nan 0.000 0.428 231 L N 0.299 121.447 121.223 -0.125 0.000 2.042 231 L HA -0.206 4.136 4.340 0.003 0.000 0.210 231 L C 2.548 179.366 176.870 -0.088 0.000 1.076 231 L CA 1.014 55.779 54.840 -0.126 0.000 0.749 231 L CB -0.673 41.327 42.059 -0.099 0.000 0.893 231 L HN 0.228 nan 8.230 nan 0.000 0.432 232 A N 0.076 122.849 122.820 -0.078 0.000 1.902 232 A HA -0.183 4.139 4.320 0.003 0.000 0.217 232 A C 2.545 180.162 177.584 0.055 0.000 1.181 232 A CA 1.789 53.782 52.037 -0.073 0.000 0.623 232 A CB -0.689 18.159 19.000 -0.253 0.000 0.818 232 A HN 0.412 nan 8.150 nan 0.000 0.443 233 A N -0.762 122.100 122.820 0.071 0.000 1.902 233 A HA -0.181 4.141 4.320 0.003 0.000 0.217 233 A C 2.129 179.627 177.584 -0.144 0.000 1.181 233 A CA 1.655 53.596 52.037 -0.160 0.000 0.623 233 A CB -0.474 18.052 19.000 -0.791 0.000 0.818 233 A HN 0.553 nan 8.150 nan 0.000 0.443 234 Q N -0.510 119.219 119.800 -0.118 0.000 2.030 234 Q HA -0.275 4.067 4.340 0.003 0.000 0.204 234 Q C 2.156 178.123 176.000 -0.055 0.000 0.986 234 Q CA 2.048 57.797 55.803 -0.090 0.000 0.843 234 Q CB -0.744 27.930 28.738 -0.107 0.000 0.904 234 Q HN 0.858 nan 8.270 nan 0.000 0.420 235 Q N 0.575 120.349 119.800 -0.045 0.000 2.170 235 Q HA -0.110 4.232 4.340 0.003 0.000 0.203 235 Q C 1.813 177.808 176.000 -0.009 0.000 0.976 235 Q CA 1.977 57.765 55.803 -0.026 0.000 0.858 235 Q CB -0.135 28.585 28.738 -0.029 0.000 0.907 235 Q HN 0.346 nan 8.270 nan 0.000 0.433 236 T N 0.070 114.629 114.554 0.009 0.000 2.770 236 T HA 0.134 4.486 4.350 0.003 0.000 0.263 236 T C 1.088 175.791 174.700 0.006 0.000 1.039 236 T CA 1.138 63.258 62.100 0.033 0.000 1.142 236 T CB -0.653 68.285 68.868 0.117 0.000 0.868 236 T HN 0.655 nan 8.240 nan 0.000 0.435 237 A N 1.711 124.520 122.820 -0.019 0.000 5.369 237 A HA -0.245 4.077 4.320 0.003 0.000 0.298 237 A C 0.682 178.258 177.584 -0.014 0.000 2.000 237 A CA 1.393 53.418 52.037 -0.019 0.000 0.716 237 A CB -1.558 17.436 19.000 -0.011 0.000 1.248 237 A HN 0.506 nan 8.150 nan 0.000 0.365 238 D N 0.403 120.799 120.400 -0.006 0.000 2.427 238 D HA 0.223 4.865 4.640 0.003 0.000 0.224 238 D C 1.273 177.573 176.300 0.001 0.000 1.157 238 D CA 0.358 54.355 54.000 -0.005 0.000 0.828 238 D CB 0.211 41.008 40.800 -0.004 0.000 0.974 238 D HN 0.535 nan 8.370 nan 0.000 0.498 239 K N 0.610 121.014 120.400 0.007 0.000 2.025 239 K HA 0.113 4.435 4.320 0.003 0.000 0.207 239 K C 1.283 177.893 176.600 0.017 0.000 1.049 239 K CA 0.646 56.941 56.287 0.013 0.000 0.933 239 K CB 0.298 32.810 32.500 0.020 0.000 0.714 239 K HN 0.183 nan 8.250 nan 0.000 0.438 240 G N -0.489 108.325 108.800 0.024 0.000 2.351 240 G HA2 -0.087 3.875 3.960 0.003 0.000 0.353 240 G HA3 -0.087 3.875 3.960 0.003 0.000 0.353 240 G C -2.610 172.324 174.900 0.057 0.000 1.358 240 G CA -0.656 44.459 45.100 0.024 0.000 0.995 240 G HN -0.175 nan 8.290 nan 0.000 0.611 241 P HA -0.016 nan 4.420 nan 0.000 0.222 241 P C 1.783 179.153 177.300 0.116 0.000 1.147 241 P CA 1.882 65.040 63.100 0.097 0.000 0.790 241 P CB -0.073 31.653 31.700 0.043 0.000 0.780 242 G N 0.238 109.077 108.800 0.064 0.000 2.394 242 G HA2 -0.172 3.790 3.960 0.003 0.000 0.214 242 G HA3 -0.172 3.790 3.960 0.003 0.000 0.214 242 G C 1.789 176.719 174.900 0.050 0.000 1.176 242 G CA 0.664 45.789 45.100 0.041 0.000 0.786 242 G HN 0.211 nan 8.290 nan 0.000 0.533 243 S N 0.297 116.034 115.700 0.062 0.000 2.382 243 S HA -0.091 4.381 4.470 0.003 0.000 0.228 243 S C 1.887 176.529 174.600 0.069 0.000 1.027 243 S CA 1.039 59.271 58.200 0.052 0.000 0.991 243 S CB -0.355 62.875 63.200 0.049 0.000 0.823 243 S HN 0.386 nan 8.310 nan 0.000 0.469 244 F N 2.504 122.435 119.950 -0.032 0.000 2.134 244 F HA -0.149 4.380 4.527 0.003 0.000 0.299 244 F C 2.527 178.318 175.800 -0.014 0.000 1.097 244 F CA 1.857 59.831 58.000 -0.042 0.000 1.264 244 F CB -0.624 38.345 39.000 -0.052 0.000 1.001 244 F HN 0.202 nan 8.300 nan 0.000 0.479 245 Q N 0.193 119.945 119.800 -0.079 0.000 2.084 245 Q HA -0.202 4.140 4.340 0.003 0.000 0.202 245 Q C 2.120 178.076 176.000 -0.074 0.000 0.978 245 Q CA 2.005 57.735 55.803 -0.121 0.000 0.844 245 Q CB -0.182 28.518 28.738 -0.064 0.000 0.898 245 Q HN 0.403 nan 8.270 nan 0.000 0.426 246 I N 1.098 121.639 120.570 -0.049 0.000 2.252 246 I HA -0.193 3.979 4.170 0.003 0.000 0.245 246 I C 2.248 178.316 176.117 -0.082 0.000 1.102 246 I CA 1.332 62.615 61.300 -0.028 0.000 1.385 246 I CB -1.255 36.739 38.000 -0.011 0.000 1.064 246 I HN 0.285 nan 8.210 nan 0.000 0.414 247 E N 0.914 121.032 120.200 -0.137 0.000 2.204 247 E HA -0.189 4.163 4.350 0.003 0.000 0.194 247 E C 2.005 178.460 176.600 -0.242 0.000 0.989 247 E CA 0.595 56.900 56.400 -0.158 0.000 0.824 247 E CB -0.302 29.322 29.700 -0.127 0.000 0.756 247 E HN 0.296 nan 8.360 nan 0.000 0.477 248 L N -0.001 120.986 121.223 -0.394 0.000 2.046 248 L HA -0.086 4.256 4.340 0.003 0.000 0.208 248 L C 1.912 178.658 176.870 -0.208 0.000 1.077 248 L CA 1.591 56.191 54.840 -0.400 0.000 0.747 248 L CB -0.449 41.306 42.059 -0.506 0.000 0.896 248 L HN 0.220 nan 8.230 nan 0.000 0.432 249 L N -0.458 120.689 121.223 -0.126 0.000 2.046 249 L HA -0.206 4.136 4.340 0.003 0.000 0.208 249 L C 2.375 179.197 176.870 -0.081 0.000 1.077 249 L CA 1.126 55.912 54.840 -0.091 0.000 0.747 249 L CB -0.855 41.179 42.059 -0.041 0.000 0.896 249 L HN 0.368 nan 8.230 nan 0.000 0.432 250 N N 0.194 118.847 118.700 -0.079 0.000 2.058 250 N HA -0.159 4.583 4.740 0.003 0.000 0.191 250 N C 1.756 177.229 175.510 -0.062 0.000 1.037 250 N CA 1.174 54.187 53.050 -0.061 0.000 0.848 250 N CB -0.208 38.245 38.487 -0.057 0.000 1.021 250 N HN 0.177 nan 8.380 nan 0.000 0.422 251 K N 1.058 121.407 120.400 -0.086 0.000 2.209 251 K HA 0.031 4.353 4.320 0.003 0.000 0.204 251 K C 2.030 178.597 176.600 -0.056 0.000 1.048 251 K CA 0.278 56.521 56.287 -0.074 0.000 0.940 251 K CB -0.459 31.979 32.500 -0.102 0.000 0.729 251 K HN 0.292 nan 8.250 nan 0.000 0.451 252 L N 0.612 121.795 121.223 -0.067 0.000 2.362 252 L HA -0.092 4.250 4.340 0.003 0.000 0.219 252 L C 2.442 179.306 176.870 -0.009 0.000 1.134 252 L CA 0.767 55.590 54.840 -0.028 0.000 0.807 252 L CB -0.204 41.837 42.059 -0.030 0.000 0.927 252 L HN 0.137 nan 8.230 nan 0.000 0.447 253 S N -1.020 114.666 115.700 -0.024 0.000 2.441 253 S HA -0.089 4.383 4.470 0.003 0.000 0.224 253 S C 1.960 176.554 174.600 -0.011 0.000 1.043 253 S CA 1.128 59.317 58.200 -0.018 0.000 0.948 253 S CB 0.023 63.208 63.200 -0.025 0.000 0.810 253 S HN 0.535 nan 8.310 nan 0.000 0.504 254 T N -0.588 113.958 114.554 -0.012 0.000 3.065 254 T HA 0.279 4.631 4.350 0.003 0.000 0.252 254 T C 0.693 175.399 174.700 0.011 0.000 1.099 254 T CA 0.143 62.241 62.100 -0.003 0.000 1.063 254 T CB -0.428 68.435 68.868 -0.008 0.000 0.948 254 T HN 0.167 nan 8.240 nan 0.000 0.506 255 V N 4.288 124.210 119.914 0.014 0.000 2.617 255 V HA 0.366 4.488 4.120 0.003 0.000 0.304 255 V C 0.611 176.732 176.094 0.046 0.000 1.040 255 V CA 0.509 62.832 62.300 0.038 0.000 1.149 255 V CB 0.428 32.277 31.823 0.044 0.000 0.914 255 V HN 0.801 nan 8.190 nan 0.000 0.487 256 T N 1.929 116.518 114.554 0.059 0.000 2.952 256 T HA 0.380 4.732 4.350 0.003 0.000 0.286 256 T C 0.925 175.657 174.700 0.054 0.000 1.024 256 T CA 0.103 62.231 62.100 0.047 0.000 1.029 256 T CB 1.468 70.361 68.868 0.041 0.000 1.094 256 T HN 0.799 nan 8.240 nan 0.000 0.515 257 E N 0.282 120.503 120.200 0.035 0.000 2.118 257 E HA -0.272 4.080 4.350 0.003 0.000 0.195 257 E C 1.780 178.396 176.600 0.028 0.000 0.992 257 E CA 1.501 57.919 56.400 0.031 0.000 0.804 257 E CB -0.121 29.587 29.700 0.014 0.000 0.741 257 E HN 0.720 nan 8.360 nan 0.000 0.458 258 Q N 0.765 120.578 119.800 0.022 0.000 2.119 258 Q HA -0.125 4.217 4.340 0.003 0.000 0.201 258 Q C 1.794 177.800 176.000 0.010 0.000 0.972 258 Q CA 1.539 57.344 55.803 0.004 0.000 0.847 258 Q CB -0.046 28.693 28.738 0.002 0.000 0.903 258 Q HN 0.321 nan 8.270 nan 0.000 0.433 259 D N -0.192 120.252 120.400 0.074 0.000 2.149 259 D HA -0.120 4.522 4.640 0.003 0.000 0.198 259 D C 1.856 178.263 176.300 0.178 0.000 0.990 259 D CA 1.093 55.200 54.000 0.177 0.000 0.839 259 D CB 0.002 40.931 40.800 0.214 0.000 0.948 259 D HN 0.105 nan 8.370 nan 0.000 0.460 260 V N 0.951 120.933 119.914 0.113 0.000 2.283 260 V HA -0.225 3.897 4.120 0.003 0.000 0.243 260 V C 2.440 178.559 176.094 0.041 0.000 1.039 260 V CA 1.452 63.812 62.300 0.101 0.000 1.016 260 V CB -0.602 31.272 31.823 0.084 0.000 0.650 260 V HN 0.159 nan 8.190 nan 0.000 0.449 261 Q N -0.486 119.314 119.800 0.000 0.000 2.248 261 Q HA -0.217 4.125 4.340 0.003 0.000 0.208 261 Q C 2.221 178.158 176.000 -0.106 0.000 0.984 261 Q CA 1.396 57.176 55.803 -0.038 0.000 0.875 261 Q CB -0.075 28.640 28.738 -0.039 0.000 0.910 261 Q HN 0.643 nan 8.270 nan 0.000 0.433 262 E N -0.999 119.085 120.200 -0.194 0.000 2.075 262 E HA -0.080 4.272 4.350 0.003 0.000 0.190 262 E C 1.362 177.639 176.600 -0.540 0.000 0.969 262 E CA 0.812 56.926 56.400 -0.476 0.000 0.815 262 E CB 0.022 29.263 29.700 -0.765 0.000 0.776 262 E HN 0.507 nan 8.360 nan 0.000 0.457 263 W N 1.196 122.510 121.300 0.024 0.000 3.013 263 W HA 0.400 5.062 4.660 0.003 0.000 0.280 263 W C 0.710 177.251 176.519 0.037 0.000 1.249 263 W CA -0.297 57.066 57.345 0.030 0.000 1.577 263 W CB 0.367 29.845 29.460 0.030 0.000 1.057 263 W HN -0.157 nan 8.180 nan 0.000 0.613 264 A N 1.293 124.230 122.820 0.196 0.000 2.545 264 A HA 0.334 4.656 4.320 0.003 0.000 0.253 264 A C 0.127 177.785 177.584 0.124 0.000 1.074 264 A CA 0.622 52.741 52.037 0.138 0.000 0.760 264 A CB -0.105 18.942 19.000 0.078 0.000 1.005 264 A HN 0.049 nan 8.150 nan 0.000 0.506 265 T N 4.445 119.089 114.554 0.149 0.000 2.947 265 T HA 0.486 4.838 4.350 0.003 0.000 0.337 265 T C -0.237 174.578 174.700 0.192 0.000 1.139 265 T CA 0.167 62.368 62.100 0.170 0.000 0.992 265 T CB -0.299 68.699 68.868 0.216 0.000 1.043 265 T HN 0.460 nan 8.240 nan 0.000 0.498 266 I N 2.901 123.564 120.570 0.155 0.000 2.362 266 I HA 0.358 4.530 4.170 0.003 0.000 0.289 266 I C 0.199 176.448 176.117 0.221 0.000 0.994 266 I CA -0.656 60.749 61.300 0.175 0.000 1.158 266 I CB 1.692 39.755 38.000 0.105 0.000 1.315 266 I HN 0.414 nan 8.210 nan 0.000 0.451 267 E N 6.171 126.529 120.200 0.264 0.000 2.155 267 E HA 0.328 4.680 4.350 0.003 0.000 0.264 267 E C -0.600 176.061 176.600 0.101 0.000 0.886 267 E CA -0.844 55.670 56.400 0.189 0.000 0.752 267 E CB 2.259 32.083 29.700 0.207 0.000 1.133 267 E HN 0.411 nan 8.360 nan 0.000 0.414 268 R N 2.756 123.213 120.500 -0.072 0.000 2.347 268 R HA 0.194 4.536 4.340 0.003 0.000 0.304 268 R C -0.725 175.431 176.300 -0.241 0.000 1.072 268 R CA -0.277 55.524 56.100 -0.499 0.000 0.980 268 R CB 0.619 30.615 30.300 -0.507 0.000 0.986 268 R HN 0.233 nan 8.270 nan 0.000 0.448 269 V N 4.532 124.309 119.914 -0.230 0.000 2.432 269 V HA 0.128 4.250 4.120 0.003 0.000 0.275 269 V C 0.330 176.376 176.094 -0.081 0.000 1.043 269 V CA -0.510 61.735 62.300 -0.092 0.000 0.925 269 V CB 1.458 33.260 31.823 -0.035 0.000 0.985 269 V HN 0.930 nan 8.190 nan 0.000 0.466 270 T N 2.715 117.239 114.554 -0.049 0.000 2.992 270 T HA 0.483 4.835 4.350 0.003 0.000 0.299 270 T C -0.370 174.317 174.700 -0.022 0.000 1.027 270 T CA -0.563 61.516 62.100 -0.034 0.000 1.001 270 T CB 0.234 69.088 68.868 -0.024 0.000 1.005 270 T HN 0.584 nan 8.240 nan 0.000 0.599 271 V N 0.607 120.507 119.914 -0.023 0.000 2.483 271 V HA 0.953 5.075 4.120 0.003 0.000 0.295 271 V C 0.021 176.104 176.094 -0.019 0.000 1.035 271 V CA -0.623 61.667 62.300 -0.017 0.000 0.896 271 V CB 1.160 32.974 31.823 -0.015 0.000 0.986 271 V HN 0.908 nan 8.190 nan 0.000 0.447 272 S N 0.000 115.691 115.700 -0.015 0.000 2.498 272 S HA 0.000 4.472 4.470 0.003 0.000 0.327 272 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 272 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 272 S HN 0.000 nan 8.310 nan 0.000 0.517