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 2dvi_1_A DATA FIRST_RESID 3 DATA SEQUENCE VEEILEKALE LVIPDEEEVR KGREAEEELR RRLDELGVEY VFVGSYARNT DATA SEQUENCE WLKGSLEIDV FLLFPEEFSK EELRERGLEI GKAVLDSYEI RYAEHPYVHG DATA SEQUENCE VVKGVEVDVV PCYKLKEPKN IKSAVDRTPF HHKWLEGRIK GKENEVRLLK DATA SEQUENCE GFLKANGIYG AEYKVRGFSG YLCELLIVFY GSFLETVKNA RRWTRRTVID DATA SEQUENCE VAKGEVRKGE EFFVVDPVDE KRNVAANLSL DNLARFVHLC REFMEAPSLG DATA SEQUENCE FFKPKXXXXI EPERLRKIVE ERGTAVFAVK FRKPDIVDDN LYPQLERASR DATA SEQUENCE KIFEFLEREN FMPLRSAFKA SEEFCYLLFE CQIKEISRVF RRMGPQFEDE DATA SEQUENCE RNVKKFLSRN RAFRPFIENG RWWAFEMRKF TTPEEGVRSY ASTHWHTLGK DATA SEQUENCE NVGESIREYF EIISGEKLFK EPVTAELCEM MGVKD 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 0.000 176.110 176.094 0.026 0.000 1.182 3 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 3 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 4 E N 1.428 121.633 120.200 0.009 0.000 2.196 4 E HA -0.379 3.982 4.350 0.019 0.000 0.222 4 E C 1.944 178.542 176.600 -0.004 0.000 1.072 4 E CA 3.187 59.590 56.400 0.005 0.000 0.902 4 E CB -0.196 29.499 29.700 -0.008 0.000 0.780 4 E HN 0.835 nan 8.360 nan 0.000 0.467 5 E N 0.372 120.567 120.200 -0.009 0.000 2.028 5 E HA -0.172 4.189 4.350 0.019 0.000 0.191 5 E C 2.403 178.994 176.600 -0.015 0.000 0.988 5 E CA 0.895 57.286 56.400 -0.015 0.000 0.799 5 E CB -0.376 29.316 29.700 -0.013 0.000 0.755 5 E HN 0.420 nan 8.360 nan 0.000 0.447 6 I N 1.673 122.249 120.570 0.009 0.000 2.194 6 I HA -0.262 3.920 4.170 0.019 0.000 0.246 6 I C 2.623 178.717 176.117 -0.038 0.000 1.093 6 I CA 1.224 62.545 61.300 0.034 0.000 1.355 6 I CB -1.150 36.928 38.000 0.129 0.000 1.046 6 I HN 0.088 nan 8.210 nan 0.000 0.413 7 L N 0.041 121.250 121.223 -0.024 0.000 2.201 7 L HA -0.166 4.185 4.340 0.019 0.000 0.212 7 L C 2.554 179.316 176.870 -0.179 0.000 1.105 7 L CA 1.028 55.786 54.840 -0.137 0.000 0.775 7 L CB -0.569 41.479 42.059 -0.019 0.000 0.913 7 L HN 0.357 nan 8.230 nan 0.000 0.440 8 E N 1.185 121.321 120.200 -0.107 0.000 2.047 8 E HA -0.222 4.139 4.350 0.019 0.000 0.191 8 E C 2.025 178.551 176.600 -0.124 0.000 0.987 8 E CA 1.191 57.531 56.400 -0.100 0.000 0.799 8 E CB 0.158 29.821 29.700 -0.062 0.000 0.752 8 E HN 0.452 nan 8.360 nan 0.000 0.449 9 K N 0.198 120.529 120.400 -0.116 0.000 2.148 9 K HA -0.061 4.270 4.320 0.019 0.000 0.204 9 K C 2.167 178.655 176.600 -0.186 0.000 1.050 9 K CA 0.889 57.109 56.287 -0.113 0.000 0.942 9 K CB -0.106 32.353 32.500 -0.070 0.000 0.724 9 K HN 0.109 nan 8.250 nan 0.000 0.446 10 A N 1.639 124.266 122.820 -0.322 0.000 1.972 10 A HA -0.132 4.200 4.320 0.019 0.000 0.219 10 A C 2.080 179.415 177.584 -0.415 0.000 1.169 10 A CA 1.186 52.877 52.037 -0.577 0.000 0.635 10 A CB -0.653 17.614 19.000 -1.221 0.000 0.810 10 A HN 0.173 nan 8.150 nan 0.000 0.446 11 L N -0.541 120.499 121.223 -0.304 0.000 2.187 11 L HA -0.218 4.134 4.340 0.019 0.000 0.213 11 L C 2.291 179.064 176.870 -0.162 0.000 1.100 11 L CA 1.489 56.198 54.840 -0.218 0.000 0.765 11 L CB -0.577 41.382 42.059 -0.166 0.000 0.904 11 L HN 0.496 nan 8.230 nan 0.000 0.437 12 E N -0.079 120.038 120.200 -0.140 0.000 2.347 12 E HA -0.115 4.247 4.350 0.019 0.000 0.196 12 E C 1.952 178.505 176.600 -0.078 0.000 1.008 12 E CA 0.663 57.007 56.400 -0.093 0.000 0.852 12 E CB 0.095 29.751 29.700 -0.072 0.000 0.783 12 E HN 0.558 nan 8.360 nan 0.000 0.505 13 L N -0.124 121.041 121.223 -0.097 0.000 2.556 13 L HA 0.062 4.413 4.340 0.019 0.000 0.226 13 L C 2.066 178.907 176.870 -0.048 0.000 1.089 13 L CA 0.090 54.900 54.840 -0.051 0.000 0.864 13 L CB 0.305 42.350 42.059 -0.023 0.000 1.067 13 L HN 0.076 nan 8.230 nan 0.000 0.477 14 V N -3.810 116.046 119.914 -0.096 0.000 3.379 14 V HA 0.267 4.398 4.120 0.019 0.000 0.249 14 V C 1.070 177.078 176.094 -0.144 0.000 1.184 14 V CA -0.117 62.123 62.300 -0.100 0.000 1.106 14 V CB 0.187 31.939 31.823 -0.118 0.000 0.826 14 V HN 0.060 nan 8.190 nan 0.000 0.465 15 I N 3.091 123.569 120.570 -0.154 0.000 2.371 15 I HA 0.375 4.556 4.170 0.019 0.000 0.290 15 I C -2.344 173.672 176.117 -0.168 0.000 1.028 15 I CA -1.829 59.355 61.300 -0.192 0.000 1.345 15 I CB 1.141 39.043 38.000 -0.162 0.000 1.407 15 I HN 0.112 nan 8.210 nan 0.000 0.501 16 P HA 0.023 nan 4.420 nan 0.000 0.268 16 P C -0.857 176.414 177.300 -0.049 0.000 1.205 16 P CA -0.259 62.770 63.100 -0.118 0.000 0.771 16 P CB 0.381 31.961 31.700 -0.201 0.000 0.858 17 D N 2.217 122.629 120.400 0.019 0.000 2.377 17 D HA -0.002 4.649 4.640 0.019 0.000 0.245 17 D C 0.601 176.933 176.300 0.052 0.000 1.196 17 D CA -0.282 53.732 54.000 0.023 0.000 0.962 17 D CB 0.949 41.768 40.800 0.033 0.000 1.127 17 D HN 0.408 nan 8.370 nan 0.000 0.471 18 E N -0.506 119.718 120.200 0.040 0.000 2.265 18 E HA -0.165 4.196 4.350 0.019 0.000 0.196 18 E C 1.508 178.153 176.600 0.075 0.000 0.996 18 E CA 0.848 57.280 56.400 0.053 0.000 0.832 18 E CB 0.164 29.884 29.700 0.033 0.000 0.756 18 E HN 0.404 nan 8.360 nan 0.000 0.491 19 E N 0.615 120.858 120.200 0.071 0.000 2.112 19 E HA -0.157 4.204 4.350 0.019 0.000 0.190 19 E C 1.816 178.478 176.600 0.104 0.000 0.979 19 E CA 0.681 57.125 56.400 0.074 0.000 0.814 19 E CB -0.012 29.723 29.700 0.058 0.000 0.762 19 E HN 0.354 nan 8.360 nan 0.000 0.460 20 E N 0.607 120.891 120.200 0.141 0.000 2.152 20 E HA -0.093 4.268 4.350 0.019 0.000 0.192 20 E C 2.049 178.823 176.600 0.289 0.000 0.983 20 E CA 0.546 57.069 56.400 0.204 0.000 0.818 20 E CB 0.341 30.198 29.700 0.262 0.000 0.758 20 E HN -0.032 nan 8.360 nan 0.000 0.467 21 V N 1.217 121.318 119.914 0.311 0.000 2.295 21 V HA -0.244 3.887 4.120 0.019 0.000 0.246 21 V C 2.578 178.820 176.094 0.247 0.000 1.049 21 V CA 2.066 64.600 62.300 0.389 0.000 1.024 21 V CB -0.599 31.386 31.823 0.270 0.000 0.648 21 V HN 0.270 nan 8.190 nan 0.000 0.447 22 R N 0.399 120.993 120.500 0.156 0.000 2.083 22 R HA -0.231 4.120 4.340 0.019 0.000 0.237 22 R C 2.467 178.815 176.300 0.080 0.000 1.137 22 R CA 2.142 58.304 56.100 0.102 0.000 0.951 22 R CB -0.298 30.045 30.300 0.073 0.000 0.851 22 R HN 0.481 nan 8.270 nan 0.000 0.434 23 K N -0.632 119.814 120.400 0.076 0.000 2.063 23 K HA -0.124 4.208 4.320 0.019 0.000 0.208 23 K C 1.893 178.489 176.600 -0.008 0.000 1.048 23 K CA 1.753 58.060 56.287 0.033 0.000 0.928 23 K CB -0.335 32.188 32.500 0.038 0.000 0.713 23 K HN 0.363 nan 8.250 nan 0.000 0.442 24 G N 0.885 109.690 108.800 0.009 0.000 2.403 24 G HA2 -0.187 3.784 3.960 0.019 0.000 0.216 24 G HA3 -0.187 3.784 3.960 0.019 0.000 0.216 24 G C 1.478 176.355 174.900 -0.038 0.000 1.154 24 G CA 0.101 45.131 45.100 -0.116 0.000 0.784 24 G HN 0.171 nan 8.290 nan 0.000 0.538 25 R N 0.412 120.979 120.500 0.111 0.000 2.075 25 R HA -0.001 4.350 4.340 0.019 0.000 0.232 25 R C 2.291 178.609 176.300 0.030 0.000 1.126 25 R CA 1.131 57.300 56.100 0.115 0.000 0.963 25 R CB -0.712 29.654 30.300 0.110 0.000 0.858 25 R HN 0.544 nan 8.270 nan 0.000 0.435 26 E N 0.547 120.756 120.200 0.015 0.000 2.110 26 E HA -0.138 4.223 4.350 0.019 0.000 0.193 26 E C 1.750 178.335 176.600 -0.026 0.000 0.988 26 E CA 1.179 57.578 56.400 -0.002 0.000 0.804 26 E CB 0.067 29.769 29.700 0.003 0.000 0.745 26 E HN 0.313 nan 8.360 nan 0.000 0.458 27 A N 0.848 123.632 122.820 -0.060 0.000 1.970 27 A HA -0.156 4.175 4.320 0.019 0.000 0.216 27 A C 2.020 179.556 177.584 -0.080 0.000 1.170 27 A CA 1.201 53.185 52.037 -0.087 0.000 0.645 27 A CB -0.374 18.539 19.000 -0.145 0.000 0.816 27 A HN 0.359 nan 8.150 nan 0.000 0.447 28 E N 0.008 120.146 120.200 -0.103 0.000 2.031 28 E HA -0.271 4.091 4.350 0.019 0.000 0.193 28 E C 2.006 178.589 176.600 -0.028 0.000 0.994 28 E CA 1.501 57.852 56.400 -0.082 0.000 0.800 28 E CB -0.205 29.445 29.700 -0.084 0.000 0.752 28 E HN 0.734 nan 8.360 nan 0.000 0.447 29 E N 0.175 120.359 120.200 -0.026 0.000 2.085 29 E HA -0.275 4.086 4.350 0.019 0.000 0.194 29 E C 2.004 178.611 176.600 0.011 0.000 0.994 29 E CA 1.563 57.961 56.400 -0.003 0.000 0.801 29 E CB -0.047 29.654 29.700 0.000 0.000 0.743 29 E HN 0.116 nan 8.360 nan 0.000 0.453 30 E N 0.277 120.476 120.200 -0.001 0.000 2.077 30 E HA -0.172 4.189 4.350 0.019 0.000 0.193 30 E C 1.957 178.551 176.600 -0.010 0.000 0.989 30 E CA 0.841 57.237 56.400 -0.007 0.000 0.800 30 E CB -0.273 29.416 29.700 -0.018 0.000 0.746 30 E HN 0.241 nan 8.360 nan 0.000 0.452 31 L N 0.602 121.827 121.223 0.004 0.000 2.017 31 L HA -0.117 4.234 4.340 0.019 0.000 0.208 31 L C 2.432 179.261 176.870 -0.068 0.000 1.073 31 L CA 1.762 56.590 54.840 -0.020 0.000 0.745 31 L CB -1.032 41.067 42.059 0.067 0.000 0.894 31 L HN 0.220 nan 8.230 nan 0.000 0.432 32 R N -0.711 119.810 120.500 0.035 0.000 2.073 32 R HA -0.154 4.197 4.340 0.019 0.000 0.234 32 R C 2.322 178.641 176.300 0.032 0.000 1.134 32 R CA 1.265 57.393 56.100 0.046 0.000 0.952 32 R CB -0.218 30.194 30.300 0.187 0.000 0.850 32 R HN 0.343 nan 8.270 nan 0.000 0.433 33 R N 0.171 120.687 120.500 0.028 0.000 2.105 33 R HA -0.108 4.243 4.340 0.019 0.000 0.239 33 R C 2.357 178.658 176.300 0.002 0.000 1.135 33 R CA 1.459 57.572 56.100 0.023 0.000 0.967 33 R CB -0.161 30.148 30.300 0.015 0.000 0.861 33 R HN 0.216 nan 8.270 nan 0.000 0.442 34 R N 0.231 120.714 120.500 -0.028 0.000 2.090 34 R HA -0.023 4.328 4.340 0.019 0.000 0.228 34 R C 2.257 178.525 176.300 -0.054 0.000 1.110 34 R CA 0.986 57.062 56.100 -0.040 0.000 0.973 34 R CB -0.220 30.048 30.300 -0.053 0.000 0.869 34 R HN 0.194 nan 8.270 nan 0.000 0.440 35 L N 0.626 121.784 121.223 -0.109 0.000 2.156 35 L HA -0.122 4.229 4.340 0.019 0.000 0.208 35 L C 1.557 178.451 176.870 0.039 0.000 1.095 35 L CA 0.881 55.648 54.840 -0.123 0.000 0.770 35 L CB -0.242 41.537 42.059 -0.466 0.000 0.914 35 L HN 0.117 nan 8.230 nan 0.000 0.439 36 D N -0.197 120.254 120.400 0.085 0.000 2.144 36 D HA -0.197 4.454 4.640 0.019 0.000 0.200 36 D C 2.000 178.337 176.300 0.062 0.000 0.978 36 D CA 0.921 54.996 54.000 0.126 0.000 0.833 36 D CB 0.090 40.963 40.800 0.121 0.000 0.961 36 D HN 0.215 nan 8.370 nan 0.000 0.470 37 E N 0.722 120.943 120.200 0.035 0.000 2.153 37 E HA -0.094 4.267 4.350 0.019 0.000 0.194 37 E C 1.939 178.549 176.600 0.016 0.000 0.988 37 E CA 0.668 57.080 56.400 0.020 0.000 0.811 37 E CB -0.244 29.461 29.700 0.009 0.000 0.746 37 E HN 0.270 nan 8.360 nan 0.000 0.466 38 L N -1.187 120.044 121.223 0.014 0.000 2.509 38 L HA 0.233 4.584 4.340 0.019 0.000 0.222 38 L C 1.340 178.220 176.870 0.017 0.000 1.123 38 L CA 0.288 55.133 54.840 0.009 0.000 0.856 38 L CB -0.180 41.876 42.059 -0.005 0.000 0.985 38 L HN 0.355 nan 8.230 nan 0.000 0.456 39 G N 1.131 109.952 108.800 0.035 0.000 2.295 39 G HA2 -0.232 3.739 3.960 0.019 0.000 0.287 39 G HA3 -0.232 3.739 3.960 0.019 0.000 0.287 39 G C 0.021 174.931 174.900 0.017 0.000 1.055 39 G CA 0.161 45.280 45.100 0.031 0.000 0.922 39 G HN 0.116 nan 8.290 nan 0.000 0.503 40 V N -0.357 119.588 119.914 0.051 0.000 2.863 40 V HA 0.474 4.605 4.120 0.019 0.000 0.307 40 V C 0.778 176.895 176.094 0.038 0.000 1.061 40 V CA -0.600 61.710 62.300 0.017 0.000 1.024 40 V CB 1.946 33.781 31.823 0.019 0.000 1.049 40 V HN 0.432 nan 8.190 nan 0.000 0.471 41 E N 2.303 122.443 120.200 -0.100 0.000 2.115 41 E HA 0.470 4.831 4.350 0.019 0.000 0.282 41 E C -1.672 174.860 176.600 -0.114 0.000 0.987 41 E CA -0.333 55.959 56.400 -0.179 0.000 0.797 41 E CB 0.956 30.522 29.700 -0.223 0.000 1.086 41 E HN 0.617 nan 8.360 nan 0.000 0.397 42 Y N 0.906 121.135 120.300 -0.117 0.000 2.644 42 Y HA 0.749 5.310 4.550 0.018 0.000 0.338 42 Y C -1.537 174.320 175.900 -0.072 0.000 1.119 42 Y CA -1.232 56.799 58.100 -0.116 0.000 1.060 42 Y CB 1.256 39.624 38.460 -0.154 0.000 1.294 42 Y HN 0.151 nan 8.280 nan 0.000 0.472 43 V N 2.010 121.986 119.914 0.104 0.000 2.851 43 V HA 0.541 4.672 4.120 0.019 0.000 0.307 43 V C -1.880 174.228 176.094 0.023 0.000 1.129 43 V CA -1.028 61.307 62.300 0.058 0.000 0.932 43 V CB 1.740 33.533 31.823 -0.050 0.000 1.024 43 V HN 0.700 nan 8.190 nan 0.000 0.426 44 F N 5.988 125.951 119.950 0.021 0.000 2.396 44 F HA 0.724 5.262 4.527 0.018 0.000 0.343 44 F C 0.542 176.166 175.800 -0.293 0.000 1.104 44 F CA 0.410 58.400 58.000 -0.016 0.000 1.161 44 F CB 1.767 40.811 39.000 0.073 0.000 1.146 44 F HN 0.573 nan 8.300 nan 0.000 0.522 45 V N 0.063 119.911 119.914 -0.110 0.000 3.076 45 V HA 1.040 5.171 4.120 0.019 0.000 0.311 45 V C 0.081 176.178 176.094 0.005 0.000 1.346 45 V CA -0.467 61.648 62.300 -0.308 0.000 1.056 45 V CB 0.997 32.532 31.823 -0.480 0.000 1.093 45 V HN 1.366 nan 8.190 nan 0.000 0.468 46 G N 0.706 109.551 108.800 0.074 0.000 2.741 46 G HA2 -0.089 3.882 3.960 0.019 0.000 0.222 46 G HA3 -0.089 3.882 3.960 0.019 0.000 0.222 46 G C 0.801 175.858 174.900 0.261 0.000 1.364 46 G CA 0.688 45.891 45.100 0.170 0.000 0.866 46 G HN 2.461 nan 8.290 nan 0.000 0.555 47 S N -1.491 114.385 115.700 0.293 0.000 2.400 47 S HA -0.195 4.287 4.470 0.019 0.000 0.232 47 S C 1.972 176.822 174.600 0.416 0.000 1.025 47 S CA 2.286 60.699 58.200 0.354 0.000 0.993 47 S CB -0.349 63.094 63.200 0.405 0.000 0.808 47 S HN 1.388 nan 8.310 nan 0.000 0.478 48 Y N 2.734 123.192 120.300 0.264 0.000 2.200 48 Y HA 0.124 4.685 4.550 0.018 0.000 0.290 48 Y C 2.626 178.670 175.900 0.240 0.000 1.137 48 Y CA 0.736 58.952 58.100 0.193 0.000 1.163 48 Y CB -1.013 37.439 38.460 -0.014 0.000 0.988 48 Y HN 0.308 nan 8.280 nan 0.000 0.518 49 A N 0.444 123.332 122.820 0.113 0.000 1.972 49 A HA -0.141 4.190 4.320 0.019 0.000 0.219 49 A C 2.096 179.763 177.584 0.139 0.000 1.169 49 A CA 1.666 53.750 52.037 0.077 0.000 0.635 49 A CB -0.455 18.629 19.000 0.140 0.000 0.810 49 A HN 0.544 nan 8.150 nan 0.000 0.446 50 R N -1.265 119.354 120.500 0.198 0.000 2.334 50 R HA 0.151 4.502 4.340 0.019 0.000 0.216 50 R C -0.356 176.008 176.300 0.107 0.000 0.905 50 R CA 0.208 56.401 56.100 0.154 0.000 1.064 50 R CB -0.069 30.336 30.300 0.175 0.000 1.046 50 R HN 0.501 nan 8.270 nan 0.000 0.508 51 N N 0.533 119.310 118.700 0.128 0.000 2.725 51 N HA -0.153 4.598 4.740 0.019 0.000 0.251 51 N C -0.143 175.399 175.510 0.053 0.000 1.031 51 N CA 1.476 54.600 53.050 0.125 0.000 0.720 51 N CB -0.921 37.573 38.487 0.011 0.000 0.930 51 N HN 0.473 nan 8.380 nan 0.000 0.543 52 T N -4.874 109.782 114.554 0.170 0.000 3.170 52 T HA 0.188 4.550 4.350 0.019 0.000 0.288 52 T C 0.234 175.032 174.700 0.164 0.000 0.992 52 T CA -0.661 61.503 62.100 0.106 0.000 0.909 52 T CB -0.411 68.549 68.868 0.153 0.000 1.133 52 T HN 0.444 nan 8.240 nan 0.000 0.530 53 W N 1.961 123.328 121.300 0.112 0.000 2.170 53 W HA 0.651 5.321 4.660 0.018 0.000 0.336 53 W C -0.511 176.061 176.519 0.088 0.000 1.283 53 W CA -1.811 55.614 57.345 0.133 0.000 1.224 53 W CB 0.328 29.898 29.460 0.182 0.000 1.132 53 W HN 0.032 nan 8.180 nan 0.000 0.571 54 L N 5.116 126.455 121.223 0.194 0.000 2.349 54 L HA 0.214 4.565 4.340 0.019 0.000 0.275 54 L C 0.815 177.751 176.870 0.110 0.000 1.115 54 L CA -0.688 54.169 54.840 0.029 0.000 0.820 54 L CB 0.433 42.496 42.059 0.007 0.000 1.135 54 L HN 0.633 nan 8.230 nan 0.000 0.445 55 K N 4.407 124.790 120.400 -0.029 0.000 2.473 55 K HA 0.134 4.465 4.320 0.019 0.000 0.277 55 K C 0.927 177.622 176.600 0.157 0.000 1.052 55 K CA 1.102 57.424 56.287 0.059 0.000 1.114 55 K CB -0.284 32.211 32.500 -0.007 0.000 0.869 55 K HN 0.987 nan 8.250 nan 0.000 0.481 56 G N 2.608 111.555 108.800 0.245 0.000 2.157 56 G HA2 -0.227 3.744 3.960 0.019 0.000 0.248 56 G HA3 -0.227 3.744 3.960 0.019 0.000 0.248 56 G C 0.189 175.215 174.900 0.209 0.000 0.979 56 G CA 0.314 45.531 45.100 0.194 0.000 0.650 56 G HN 0.572 nan 8.290 nan 0.000 0.529 57 S N -0.332 115.550 115.700 0.303 0.000 2.809 57 S HA 0.385 4.866 4.470 0.019 0.000 0.248 57 S C 0.101 174.860 174.600 0.265 0.000 1.071 57 S CA -0.347 58.016 58.200 0.273 0.000 1.059 57 S CB 0.630 63.998 63.200 0.280 0.000 0.923 57 S HN 0.738 nan 8.310 nan 0.000 0.516 58 L N 3.316 124.619 121.223 0.134 0.000 2.500 58 L HA 0.377 4.728 4.340 0.019 0.000 0.272 58 L C 0.076 176.852 176.870 -0.157 0.000 1.149 58 L CA 1.010 55.674 54.840 -0.294 0.000 0.897 58 L CB 0.069 41.857 42.059 -0.451 0.000 1.178 58 L HN 0.245 nan 8.230 nan 0.000 0.473 59 E N 5.645 125.768 120.200 -0.129 0.000 2.361 59 E HA 0.302 4.663 4.350 0.019 0.000 0.270 59 E C -1.115 175.468 176.600 -0.030 0.000 0.911 59 E CA -0.512 55.871 56.400 -0.028 0.000 0.818 59 E CB 0.915 30.675 29.700 0.100 0.000 1.332 59 E HN 0.666 nan 8.360 nan 0.000 0.402 60 I N 3.297 123.794 120.570 -0.121 0.000 2.529 60 I HA 0.118 4.299 4.170 0.019 0.000 0.284 60 I C -0.074 176.072 176.117 0.047 0.000 1.082 60 I CA 0.167 61.424 61.300 -0.071 0.000 1.406 60 I CB 0.626 38.485 38.000 -0.235 0.000 1.405 60 I HN 0.372 nan 8.210 nan 0.000 0.548 61 D N 6.508 126.988 120.400 0.135 0.000 2.381 61 D HA 0.350 5.001 4.640 0.019 0.000 0.235 61 D C -0.764 175.574 176.300 0.064 0.000 1.068 61 D CA -0.173 53.910 54.000 0.138 0.000 0.832 61 D CB 2.500 43.415 40.800 0.191 0.000 1.101 61 D HN 0.063 nan 8.370 nan 0.000 0.515 62 V N 3.229 123.127 119.914 -0.026 0.000 2.448 62 V HA 0.376 4.507 4.120 0.019 0.000 0.295 62 V C -0.487 175.648 176.094 0.069 0.000 1.025 62 V CA -0.740 61.420 62.300 -0.233 0.000 0.859 62 V CB 1.231 32.772 31.823 -0.472 0.000 0.988 62 V HN 0.322 nan 8.190 nan 0.000 0.431 63 F N 4.555 124.393 119.950 -0.187 0.000 2.436 63 F HA 0.594 5.132 4.527 0.018 0.000 0.340 63 F C 0.101 175.867 175.800 -0.058 0.000 1.113 63 F CA -1.029 56.916 58.000 -0.091 0.000 1.022 63 F CB 1.674 40.623 39.000 -0.086 0.000 1.128 63 F HN 0.235 nan 8.300 nan 0.000 0.466 64 L N 5.444 126.676 121.223 0.015 0.000 2.257 64 L HA 0.308 4.660 4.340 0.019 0.000 0.290 64 L C -0.893 175.954 176.870 -0.038 0.000 1.044 64 L CA -0.883 53.941 54.840 -0.026 0.000 0.810 64 L CB 0.588 42.657 42.059 0.017 0.000 1.193 64 L HN 0.260 nan 8.230 nan 0.000 0.425 65 L N 4.702 125.832 121.223 -0.155 0.000 2.281 65 L HA 0.401 4.752 4.340 0.019 0.000 0.285 65 L C -0.287 176.365 176.870 -0.364 0.000 1.074 65 L CA 0.342 55.098 54.840 -0.140 0.000 0.817 65 L CB 0.092 42.082 42.059 -0.116 0.000 1.168 65 L HN 0.244 nan 8.230 nan 0.000 0.434 66 F N 4.001 123.816 119.950 -0.225 0.000 2.522 66 F HA 0.563 5.101 4.527 0.019 0.000 0.324 66 F C -1.886 173.735 175.800 -0.298 0.000 1.077 66 F CA -2.384 55.376 58.000 -0.399 0.000 0.944 66 F CB 1.326 40.023 39.000 -0.505 0.000 1.175 66 F HN 0.367 nan 8.300 nan 0.000 0.468 67 P HA 0.061 nan 4.420 nan 0.000 0.268 67 P C 0.253 177.669 177.300 0.193 0.000 1.205 67 P CA -0.021 63.030 63.100 -0.083 0.000 0.771 67 P CB 0.466 32.071 31.700 -0.158 0.000 0.858 68 E N 1.585 121.919 120.200 0.223 0.000 2.333 68 E HA -0.234 4.127 4.350 0.019 0.000 0.198 68 E C 0.616 177.296 176.600 0.133 0.000 1.007 68 E CA 1.166 57.671 56.400 0.174 0.000 0.845 68 E CB -0.408 29.301 29.700 0.016 0.000 0.766 68 E HN 0.425 nan 8.360 nan 0.000 0.507 69 E N 0.576 120.920 120.200 0.241 0.000 2.204 69 E HA -0.028 4.333 4.350 0.019 0.000 0.194 69 E C -0.081 176.737 176.600 0.363 0.000 0.989 69 E CA 0.346 56.892 56.400 0.244 0.000 0.824 69 E CB -0.199 29.646 29.700 0.243 0.000 0.756 69 E HN 0.163 nan 8.360 nan 0.000 0.477 70 F N 1.173 121.248 119.950 0.208 0.000 2.629 70 F HA -0.020 4.518 4.527 0.018 0.000 0.369 70 F C 1.307 177.238 175.800 0.219 0.000 1.125 70 F CA -0.307 57.822 58.000 0.215 0.000 1.330 70 F CB 0.201 39.343 39.000 0.238 0.000 1.071 70 F HN -0.224 nan 8.300 nan 0.000 0.595 71 S N 2.043 117.865 115.700 0.203 0.000 2.585 71 S HA 0.110 4.591 4.470 0.019 0.000 0.273 71 S C 1.300 176.003 174.600 0.172 0.000 1.339 71 S CA -0.623 57.653 58.200 0.126 0.000 1.028 71 S CB 0.611 63.818 63.200 0.012 0.000 0.906 71 S HN 0.616 nan 8.310 nan 0.000 0.528 72 K N 2.164 122.655 120.400 0.151 0.000 2.148 72 K HA -0.101 4.230 4.320 0.019 0.000 0.204 72 K C 1.643 178.231 176.600 -0.019 0.000 1.050 72 K CA 1.386 57.744 56.287 0.118 0.000 0.942 72 K CB -0.089 32.474 32.500 0.105 0.000 0.724 72 K HN 0.568 nan 8.250 nan 0.000 0.446 73 E N 1.079 121.269 120.200 -0.016 0.000 2.106 73 E HA -0.192 4.169 4.350 0.019 0.000 0.192 73 E C 1.856 178.406 176.600 -0.084 0.000 0.984 73 E CA 1.067 57.438 56.400 -0.048 0.000 0.806 73 E CB -0.007 29.674 29.700 -0.031 0.000 0.750 73 E HN 0.212 nan 8.360 nan 0.000 0.458 74 E N 0.323 120.475 120.200 -0.080 0.000 2.077 74 E HA -0.146 4.215 4.350 0.019 0.000 0.193 74 E C 1.726 178.203 176.600 -0.205 0.000 0.989 74 E CA 0.688 57.027 56.400 -0.102 0.000 0.800 74 E CB -0.225 29.416 29.700 -0.099 0.000 0.746 74 E HN 0.133 nan 8.360 nan 0.000 0.452 75 L N 0.657 121.679 121.223 -0.334 0.000 2.042 75 L HA -0.129 4.222 4.340 0.019 0.000 0.210 75 L C 2.604 179.180 176.870 -0.490 0.000 1.076 75 L CA 1.941 56.350 54.840 -0.718 0.000 0.749 75 L CB -0.507 41.107 42.059 -0.741 0.000 0.893 75 L HN 0.120 nan 8.230 nan 0.000 0.432 76 R N -0.462 119.846 120.500 -0.319 0.000 2.073 76 R HA -0.168 4.183 4.340 0.019 0.000 0.234 76 R C 2.131 178.328 176.300 -0.172 0.000 1.134 76 R CA 1.747 57.693 56.100 -0.255 0.000 0.952 76 R CB -0.145 30.047 30.300 -0.180 0.000 0.850 76 R HN 0.446 nan 8.270 nan 0.000 0.433 77 E N -0.363 119.760 120.200 -0.128 0.000 2.028 77 E HA -0.145 4.216 4.350 0.019 0.000 0.191 77 E C 2.259 178.826 176.600 -0.054 0.000 0.988 77 E CA 0.726 57.080 56.400 -0.077 0.000 0.799 77 E CB -0.010 29.657 29.700 -0.055 0.000 0.755 77 E HN 0.174 nan 8.360 nan 0.000 0.447 78 R N 0.329 120.808 120.500 -0.035 0.000 2.075 78 R HA -0.048 4.303 4.340 0.019 0.000 0.232 78 R C 2.372 178.726 176.300 0.092 0.000 1.126 78 R CA 1.247 57.396 56.100 0.081 0.000 0.963 78 R CB -1.124 29.339 30.300 0.271 0.000 0.858 78 R HN 0.286 nan 8.270 nan 0.000 0.435 79 G N 1.230 110.030 108.800 -0.001 0.000 2.459 79 G HA2 -0.225 3.746 3.960 0.019 0.000 0.217 79 G HA3 -0.225 3.746 3.960 0.019 0.000 0.217 79 G C 1.585 176.449 174.900 -0.060 0.000 1.183 79 G CA 0.563 45.662 45.100 -0.002 0.000 0.776 79 G HN 0.236 nan 8.290 nan 0.000 0.552 80 L N 0.018 121.177 121.223 -0.107 0.000 2.201 80 L HA -0.009 4.342 4.340 0.019 0.000 0.212 80 L C 2.713 179.496 176.870 -0.144 0.000 1.105 80 L CA 1.017 55.776 54.840 -0.135 0.000 0.775 80 L CB -0.396 41.590 42.059 -0.121 0.000 0.913 80 L HN 0.341 nan 8.230 nan 0.000 0.440 81 E N 0.851 120.999 120.200 -0.086 0.000 2.031 81 E HA -0.216 4.145 4.350 0.019 0.000 0.193 81 E C 2.318 178.873 176.600 -0.076 0.000 0.994 81 E CA 1.258 57.615 56.400 -0.071 0.000 0.800 81 E CB 0.022 29.709 29.700 -0.021 0.000 0.752 81 E HN 0.448 nan 8.360 nan 0.000 0.447 82 I N 0.222 120.765 120.570 -0.044 0.000 2.252 82 I HA -0.156 4.025 4.170 0.019 0.000 0.245 82 I C 2.505 178.568 176.117 -0.090 0.000 1.102 82 I CA 0.993 62.264 61.300 -0.048 0.000 1.385 82 I CB -0.502 37.489 38.000 -0.015 0.000 1.064 82 I HN 0.210 nan 8.210 nan 0.000 0.414 83 G N 1.119 109.852 108.800 -0.112 0.000 2.446 83 G HA2 -0.238 3.733 3.960 0.019 0.000 0.217 83 G HA3 -0.238 3.733 3.960 0.019 0.000 0.217 83 G C 1.732 176.514 174.900 -0.197 0.000 1.168 83 G CA 0.618 45.634 45.100 -0.139 0.000 0.771 83 G HN 0.312 nan 8.290 nan 0.000 0.551 84 K N 0.572 120.779 120.400 -0.322 0.000 2.097 84 K HA 0.062 4.393 4.320 0.019 0.000 0.206 84 K C 2.753 179.259 176.600 -0.157 0.000 1.049 84 K CA 0.926 56.925 56.287 -0.480 0.000 0.933 84 K CB -0.153 31.931 32.500 -0.693 0.000 0.717 84 K HN 0.285 nan 8.250 nan 0.000 0.442 85 A N 0.621 123.377 122.820 -0.107 0.000 2.167 85 A HA -0.010 4.321 4.320 0.019 0.000 0.214 85 A C 1.887 179.451 177.584 -0.034 0.000 1.151 85 A CA 0.775 52.786 52.037 -0.044 0.000 0.735 85 A CB 0.162 19.137 19.000 -0.041 0.000 0.802 85 A HN 0.077 nan 8.150 nan 0.000 0.467 86 V N -0.388 119.494 119.914 -0.052 0.000 3.605 86 V HA 0.255 4.386 4.120 0.019 0.000 0.284 86 V C 0.350 176.422 176.094 -0.038 0.000 1.386 86 V CA 0.254 62.522 62.300 -0.054 0.000 1.053 86 V CB -0.064 31.704 31.823 -0.090 0.000 0.857 86 V HN 0.408 nan 8.190 nan 0.000 0.436 87 L N -0.382 120.838 121.223 -0.006 0.000 2.334 87 L HA 0.483 4.834 4.340 0.019 0.000 0.272 87 L C 1.029 177.927 176.870 0.047 0.000 1.020 87 L CA -0.652 54.198 54.840 0.016 0.000 0.812 87 L CB 1.143 43.228 42.059 0.044 0.000 1.264 87 L HN 0.012 nan 8.230 nan 0.000 0.439 88 D N 0.284 120.694 120.400 0.015 0.000 2.117 88 D HA -0.058 4.594 4.640 0.019 0.000 0.198 88 D C 0.513 176.822 176.300 0.013 0.000 0.982 88 D CA 1.217 55.223 54.000 0.009 0.000 0.828 88 D CB 0.265 41.057 40.800 -0.013 0.000 0.967 88 D HN 0.577 nan 8.370 nan 0.000 0.464 89 S N -0.997 114.709 115.700 0.010 0.000 2.537 89 S HA 0.582 5.063 4.470 0.019 0.000 0.270 89 S C -1.024 173.580 174.600 0.007 0.000 1.142 89 S CA -1.056 57.111 58.200 -0.055 0.000 0.870 89 S CB 1.855 65.004 63.200 -0.085 0.000 1.112 89 S HN 0.235 nan 8.310 nan 0.000 0.466 90 Y N -0.805 119.481 120.300 -0.023 0.000 2.644 90 Y HA 0.873 5.434 4.550 0.018 0.000 0.338 90 Y C -0.877 175.028 175.900 0.009 0.000 1.119 90 Y CA -1.002 57.088 58.100 -0.017 0.000 1.060 90 Y CB 1.195 39.640 38.460 -0.026 0.000 1.294 90 Y HN 0.945 nan 8.280 nan 0.000 0.472 91 E N 1.423 121.798 120.200 0.292 0.000 2.331 91 E HA 0.614 4.975 4.350 0.019 0.000 0.275 91 E C -2.071 174.644 176.600 0.191 0.000 0.895 91 E CA -0.885 55.629 56.400 0.190 0.000 0.753 91 E CB 2.315 32.096 29.700 0.135 0.000 1.216 91 E HN 0.802 nan 8.360 nan 0.000 0.434 92 I N 3.937 124.573 120.570 0.111 0.000 2.439 92 I HA 0.444 4.625 4.170 0.019 0.000 0.283 92 I C -0.520 175.544 176.117 -0.087 0.000 1.023 92 I CA -0.499 60.807 61.300 0.010 0.000 1.100 92 I CB 1.559 39.586 38.000 0.045 0.000 1.238 92 I HN 0.374 nan 8.210 nan 0.000 0.445 93 R N 6.739 127.149 120.500 -0.151 0.000 2.772 93 R HA 0.370 4.721 4.340 0.019 0.000 0.288 93 R C -1.881 174.334 176.300 -0.142 0.000 1.365 93 R CA -0.554 55.429 56.100 -0.194 0.000 1.023 93 R CB 1.130 31.376 30.300 -0.090 0.000 1.261 93 R HN 0.603 nan 8.270 nan 0.000 0.422 94 Y N 0.165 120.409 120.300 -0.095 0.000 2.669 94 Y HA 0.805 5.366 4.550 0.018 0.000 0.335 94 Y C 0.039 175.975 175.900 0.060 0.000 1.116 94 Y CA -0.641 57.471 58.100 0.021 0.000 1.081 94 Y CB 1.233 39.707 38.460 0.024 0.000 1.297 94 Y HN 0.231 nan 8.280 nan 0.000 0.484 95 A N -0.489 122.536 122.820 0.341 0.000 1.942 95 A HA 0.146 4.477 4.320 0.019 0.000 0.209 95 A C 1.518 179.277 177.584 0.292 0.000 1.214 95 A CA 1.365 53.539 52.037 0.228 0.000 0.686 95 A CB -0.108 19.012 19.000 0.201 0.000 0.871 95 A HN 0.824 nan 8.150 nan 0.000 0.460 96 E N -1.280 119.145 120.200 0.375 0.000 3.968 96 E HA 0.055 4.416 4.350 0.019 0.000 0.219 96 E C -0.331 176.381 176.600 0.188 0.000 1.310 96 E CA -0.219 56.347 56.400 0.276 0.000 1.622 96 E CB -0.325 29.491 29.700 0.194 0.000 1.730 96 E HN 0.459 nan 8.360 nan 0.000 0.629 97 H N 3.981 123.084 119.070 0.054 0.000 2.848 97 H HA 0.212 4.779 4.556 0.018 0.000 0.317 97 H C -2.133 172.974 175.328 -0.369 0.000 1.046 97 H CA -1.179 54.809 56.048 -0.100 0.000 1.470 97 H CB 0.938 30.672 29.762 -0.045 0.000 1.483 97 H HN -0.016 nan 8.280 nan 0.000 0.548 98 P HA 0.171 nan 4.420 nan 0.000 0.278 98 P C -1.549 175.414 177.300 -0.562 0.000 1.238 98 P CA -0.157 62.094 63.100 -1.415 0.000 0.794 98 P CB 1.151 32.210 31.700 -1.069 0.000 0.955 99 Y N -1.348 118.668 120.300 -0.474 0.000 2.774 99 Y HA 0.553 5.114 4.550 0.018 0.000 0.346 99 Y C -2.053 173.828 175.900 -0.031 0.000 1.222 99 Y CA -1.320 56.662 58.100 -0.196 0.000 1.088 99 Y CB 0.212 38.605 38.460 -0.111 0.000 1.354 99 Y HN 0.119 nan 8.280 nan 0.000 0.455 100 V N 1.992 121.924 119.914 0.030 0.000 2.459 100 V HA 0.409 4.540 4.120 0.019 0.000 0.295 100 V C -1.025 175.169 176.094 0.166 0.000 1.029 100 V CA -0.500 61.794 62.300 -0.010 0.000 0.874 100 V CB 1.280 33.055 31.823 -0.080 0.000 0.985 100 V HN 0.928 nan 8.190 nan 0.000 0.438 101 H N 2.168 121.282 119.070 0.073 0.000 2.457 101 H HA 0.816 5.383 4.556 0.019 0.000 0.335 101 H C 0.110 175.514 175.328 0.126 0.000 1.115 101 H CA 0.615 56.751 56.048 0.146 0.000 1.219 101 H CB 1.681 31.539 29.762 0.160 0.000 1.471 101 H HN 0.897 nan 8.280 nan 0.000 0.491 102 G N 2.010 110.510 108.800 -0.500 0.000 2.650 102 G HA2 0.473 4.444 3.960 0.019 0.000 0.310 102 G HA3 0.473 4.444 3.960 0.019 0.000 0.310 102 G C -1.811 172.914 174.900 -0.291 0.000 1.270 102 G CA -0.306 44.641 45.100 -0.256 0.000 0.810 102 G HN 0.624 nan 8.290 nan 0.000 0.493 103 V N -0.524 119.310 119.914 -0.133 0.000 2.841 103 V HA 0.722 4.853 4.120 0.019 0.000 0.310 103 V C -0.770 175.279 176.094 -0.074 0.000 1.090 103 V CA -0.673 61.564 62.300 -0.105 0.000 0.930 103 V CB 1.907 33.692 31.823 -0.064 0.000 1.014 103 V HN 0.680 nan 8.190 nan 0.000 0.425 104 V N 3.809 123.676 119.914 -0.078 0.000 2.488 104 V HA 0.463 4.594 4.120 0.019 0.000 0.293 104 V C 0.058 176.116 176.094 -0.059 0.000 1.027 104 V CA -0.984 61.279 62.300 -0.063 0.000 0.862 104 V CB 1.372 33.153 31.823 -0.070 0.000 1.008 104 V HN 0.939 nan 8.190 nan 0.000 0.428 105 K N 3.627 124.002 120.400 -0.041 0.000 3.096 105 K HA -0.226 4.105 4.320 0.019 0.000 0.266 105 K C 1.042 177.621 176.600 -0.035 0.000 1.043 105 K CA 0.704 56.971 56.287 -0.033 0.000 0.758 105 K CB -1.354 31.126 32.500 -0.033 0.000 1.260 105 K HN 1.637 nan 8.250 nan 0.000 0.481 106 G N -1.593 107.187 108.800 -0.033 0.000 2.159 106 G HA2 -0.293 3.678 3.960 0.019 0.000 0.256 106 G HA3 -0.293 3.678 3.960 0.019 0.000 0.256 106 G C 0.062 174.939 174.900 -0.038 0.000 0.977 106 G CA 0.120 45.205 45.100 -0.026 0.000 0.652 106 G HN 0.280 nan 8.290 nan 0.000 0.531 107 V N 1.162 121.036 119.914 -0.067 0.000 2.555 107 V HA 0.493 4.624 4.120 0.019 0.000 0.302 107 V C 0.229 176.260 176.094 -0.106 0.000 1.038 107 V CA -1.400 60.843 62.300 -0.096 0.000 0.887 107 V CB 1.931 33.658 31.823 -0.159 0.000 0.991 107 V HN 0.296 nan 8.190 nan 0.000 0.434 108 E N 2.812 122.962 120.200 -0.082 0.000 2.414 108 E HA 0.321 4.682 4.350 0.019 0.000 0.263 108 E C -0.829 175.696 176.600 -0.125 0.000 1.000 108 E CA 0.086 56.437 56.400 -0.082 0.000 0.914 108 E CB 1.548 31.290 29.700 0.069 0.000 0.948 108 E HN 0.369 nan 8.360 nan 0.000 0.444 109 V N 2.906 122.695 119.914 -0.209 0.000 2.760 109 V HA 0.184 4.315 4.120 0.019 0.000 0.309 109 V C -0.738 175.310 176.094 -0.077 0.000 1.077 109 V CA -0.950 61.271 62.300 -0.131 0.000 0.910 109 V CB 2.446 34.190 31.823 -0.132 0.000 1.008 109 V HN 0.506 nan 8.190 nan 0.000 0.424 110 D N 2.612 123.038 120.400 0.043 0.000 2.414 110 D HA 0.442 5.093 4.640 0.019 0.000 0.232 110 D C -0.559 175.773 176.300 0.054 0.000 1.070 110 D CA -0.069 54.019 54.000 0.145 0.000 0.839 110 D CB 2.143 43.038 40.800 0.157 0.000 1.079 110 D HN 0.249 nan 8.370 nan 0.000 0.521 111 V N 3.460 123.403 119.914 0.048 0.000 2.334 111 V HA 0.257 4.388 4.120 0.019 0.000 0.267 111 V C 0.240 176.306 176.094 -0.046 0.000 1.040 111 V CA -0.571 61.703 62.300 -0.042 0.000 0.866 111 V CB 1.221 33.003 31.823 -0.068 0.000 1.019 111 V HN 0.222 nan 8.190 nan 0.000 0.468 112 V N 7.845 127.633 119.914 -0.211 0.000 2.417 112 V HA 0.460 4.591 4.120 0.019 0.000 0.291 112 V C -2.475 173.341 176.094 -0.463 0.000 1.024 112 V CA -2.143 59.914 62.300 -0.405 0.000 0.861 112 V CB 2.012 33.303 31.823 -0.888 0.000 0.985 112 V HN 0.661 nan 8.190 nan 0.000 0.436 113 P HA 0.596 nan 4.420 nan 0.000 0.286 113 P C -0.922 176.316 177.300 -0.103 0.000 1.261 113 P CA -0.330 62.711 63.100 -0.100 0.000 0.821 113 P CB 1.001 32.576 31.700 -0.208 0.000 1.013 114 C N 1.511 120.794 119.300 -0.028 0.000 3.307 114 C HA 0.511 4.982 4.460 0.019 0.000 0.333 114 C C -1.466 173.518 174.990 -0.009 0.000 1.291 114 C CA -1.007 58.001 59.018 -0.017 0.000 1.273 114 C CB -0.053 27.758 27.740 0.118 0.000 1.580 114 C HN 0.473 nan 8.230 nan 0.000 0.481 115 Y N 2.424 122.813 120.300 0.148 0.000 2.393 115 Y HA 0.385 4.946 4.550 0.018 0.000 0.338 115 Y C 1.140 177.108 175.900 0.112 0.000 1.029 115 Y CA 0.207 58.383 58.100 0.126 0.000 1.239 115 Y CB 0.808 39.326 38.460 0.097 0.000 1.170 115 Y HN 0.737 nan 8.280 nan 0.000 0.515 116 K N 5.029 125.549 120.400 0.201 0.000 2.338 116 K HA 0.428 4.759 4.320 0.019 0.000 0.290 116 K C -1.337 175.353 176.600 0.149 0.000 1.069 116 K CA -0.070 56.283 56.287 0.110 0.000 0.941 116 K CB 0.121 32.629 32.500 0.014 0.000 1.023 116 K HN 0.688 nan 8.250 nan 0.000 0.477 117 L N 2.806 124.155 121.223 0.211 0.000 2.391 117 L HA 0.559 4.910 4.340 0.019 0.000 0.266 117 L C -0.459 176.623 176.870 0.354 0.000 1.035 117 L CA -1.427 53.567 54.840 0.256 0.000 0.877 117 L CB 1.468 43.695 42.059 0.279 0.000 1.504 117 L HN 0.665 nan 8.230 nan 0.000 0.503 118 K N -0.184 120.404 120.400 0.313 0.000 2.482 118 K HA 0.518 4.849 4.320 0.019 0.000 0.251 118 K C -1.483 175.193 176.600 0.127 0.000 0.936 118 K CA -0.799 55.673 56.287 0.308 0.000 0.791 118 K CB 2.220 34.814 32.500 0.156 0.000 1.213 118 K HN 0.387 nan 8.250 nan 0.000 0.428 119 E N 1.281 121.459 120.200 -0.037 0.000 7.199 119 E HA -0.090 4.271 4.350 0.019 0.000 0.263 119 E C -2.340 173.969 176.600 -0.485 0.000 1.009 119 E CA 0.109 56.346 56.400 -0.271 0.000 1.473 119 E CB -0.427 29.210 29.700 -0.104 0.000 0.927 119 E HN 0.628 nan 8.360 nan 0.000 0.276 120 P HA 0.020 nan 4.420 nan 0.000 0.255 120 P C 1.161 178.290 177.300 -0.286 0.000 1.301 120 P CA 0.031 62.748 63.100 -0.639 0.000 0.817 120 P CB 0.388 31.611 31.700 -0.796 0.000 1.259 121 K N 0.350 120.621 120.400 -0.215 0.000 1.977 121 K HA -0.112 4.219 4.320 0.019 0.000 0.218 121 K C 0.976 177.524 176.600 -0.086 0.000 1.051 121 K CA 1.269 57.482 56.287 -0.122 0.000 0.953 121 K CB -0.935 31.511 32.500 -0.092 0.000 0.727 121 K HN 0.191 nan 8.250 nan 0.000 0.445 122 N N 1.272 119.928 118.700 -0.073 0.000 2.546 122 N HA 0.084 4.835 4.740 0.019 0.000 0.238 122 N C -1.048 174.436 175.510 -0.043 0.000 0.984 122 N CA -0.255 52.765 53.050 -0.049 0.000 0.935 122 N CB 0.302 38.765 38.487 -0.040 0.000 1.122 122 N HN -0.100 nan 8.380 nan 0.000 0.510 123 I N 2.847 123.397 120.570 -0.033 0.000 2.575 123 I HA 0.056 4.237 4.170 0.019 0.000 0.285 123 I C 1.661 177.775 176.117 -0.004 0.000 1.085 123 I CA 0.294 61.590 61.300 -0.007 0.000 1.403 123 I CB 1.241 39.239 38.000 -0.003 0.000 1.409 123 I HN 0.512 nan 8.210 nan 0.000 0.557 124 K N 3.055 123.459 120.400 0.008 0.000 2.313 124 K HA 0.163 4.494 4.320 0.019 0.000 0.197 124 K C 0.283 176.934 176.600 0.085 0.000 1.061 124 K CA 0.333 56.592 56.287 -0.047 0.000 0.980 124 K CB 0.358 32.672 32.500 -0.309 0.000 0.888 124 K HN 0.729 nan 8.250 nan 0.000 0.502 125 S N -1.226 114.602 115.700 0.213 0.000 2.566 125 S HA 0.529 5.011 4.470 0.019 0.000 0.298 125 S C 0.835 175.483 174.600 0.080 0.000 1.083 125 S CA -0.416 57.937 58.200 0.254 0.000 0.978 125 S CB 1.814 65.254 63.200 0.400 0.000 1.073 125 S HN 0.165 nan 8.310 nan 0.000 0.491 126 A N 1.426 124.263 122.820 0.028 0.000 2.032 126 A HA -0.034 4.297 4.320 0.019 0.000 0.221 126 A C 1.754 179.255 177.584 -0.138 0.000 1.165 126 A CA 1.917 53.924 52.037 -0.051 0.000 0.645 126 A CB -1.131 17.861 19.000 -0.014 0.000 0.807 126 A HN 1.731 nan 8.150 nan 0.000 0.453 127 V N -3.741 115.994 119.914 -0.298 0.000 3.342 127 V HA 0.171 4.302 4.120 0.019 0.000 0.322 127 V C 0.550 176.661 176.094 0.029 0.000 1.370 127 V CA 0.611 62.814 62.300 -0.162 0.000 1.170 127 V CB -0.206 31.458 31.823 -0.265 0.000 1.101 127 V HN 0.251 nan 8.190 nan 0.000 0.442 128 D N 1.453 121.880 120.400 0.046 0.000 2.310 128 D HA -0.074 4.577 4.640 0.019 0.000 0.212 128 D C 2.153 178.532 176.300 0.130 0.000 0.965 128 D CA 0.978 55.062 54.000 0.141 0.000 0.879 128 D CB 0.041 40.948 40.800 0.179 0.000 0.921 128 D HN 0.523 nan 8.370 nan 0.000 0.510 129 R N 0.108 120.587 120.500 -0.034 0.000 2.115 129 R HA -0.025 4.326 4.340 0.019 0.000 0.226 129 R C 2.167 178.199 176.300 -0.446 0.000 1.100 129 R CA 0.947 56.920 56.100 -0.212 0.000 0.980 129 R CB -0.306 29.738 30.300 -0.427 0.000 0.875 129 R HN 0.084 nan 8.270 nan 0.000 0.445 130 T N 1.524 115.838 114.554 -0.399 0.000 2.620 130 T HA -0.161 4.200 4.350 0.019 0.000 0.267 130 T C -1.009 173.467 174.700 -0.374 0.000 1.044 130 T CA 1.757 63.594 62.100 -0.438 0.000 1.161 130 T CB -1.091 67.514 68.868 -0.438 0.000 0.862 130 T HN 0.218 nan 8.240 nan 0.000 0.438 131 P HA 0.002 nan 4.420 nan 0.000 0.218 131 P C 0.977 178.145 177.300 -0.220 0.000 1.149 131 P CA 0.918 63.824 63.100 -0.322 0.000 0.817 131 P CB -0.221 31.261 31.700 -0.364 0.000 0.785 132 F N -2.066 117.819 119.950 -0.108 0.000 2.325 132 F HA -0.075 4.463 4.527 0.019 0.000 0.299 132 F C 2.342 178.197 175.800 0.091 0.000 1.090 132 F CA 1.176 59.167 58.000 -0.014 0.000 1.392 132 F CB -0.951 38.016 39.000 -0.055 0.000 1.053 132 F HN 0.132 nan 8.300 nan 0.000 0.521 133 H N -2.620 116.521 119.070 0.118 0.000 2.428 133 H HA -0.165 4.402 4.556 0.018 0.000 0.296 133 H C 1.957 177.369 175.328 0.141 0.000 1.062 133 H CA 1.183 57.239 56.048 0.014 0.000 1.350 133 H CB -0.058 29.395 29.762 -0.515 0.000 1.403 133 H HN 0.232 nan 8.280 nan 0.000 0.533 134 H N 1.192 120.335 119.070 0.122 0.000 2.326 134 H HA -0.074 4.493 4.556 0.018 0.000 0.301 134 H C 1.941 177.345 175.328 0.127 0.000 1.081 134 H CA 1.317 57.417 56.048 0.088 0.000 1.334 134 H CB 0.292 30.038 29.762 -0.028 0.000 1.385 134 H HN -0.029 nan 8.280 nan 0.000 0.504 135 K N -0.409 120.044 120.400 0.090 0.000 2.097 135 K HA -0.162 4.169 4.320 0.019 0.000 0.205 135 K C 2.141 178.799 176.600 0.097 0.000 1.050 135 K CA 1.085 57.402 56.287 0.049 0.000 0.938 135 K CB -0.874 31.686 32.500 0.099 0.000 0.718 135 K HN 0.446 nan 8.250 nan 0.000 0.442 136 W N 1.009 122.348 121.300 0.065 0.000 2.381 136 W HA -0.154 4.518 4.660 0.019 0.000 0.301 136 W C 1.680 178.231 176.519 0.054 0.000 1.205 136 W CA 0.836 58.236 57.345 0.090 0.000 1.285 136 W CB -0.039 29.522 29.460 0.168 0.000 1.133 136 W HN -0.055 nan 8.180 nan 0.000 0.521 137 L N 1.105 122.491 121.223 0.272 0.000 2.095 137 L HA -0.112 4.239 4.340 0.019 0.000 0.204 137 L C 2.508 179.330 176.870 -0.079 0.000 1.080 137 L CA 2.383 57.304 54.840 0.134 0.000 0.759 137 L CB -1.597 40.622 42.059 0.266 0.000 0.914 137 L HN 0.276 nan 8.230 nan 0.000 0.439 138 E N -1.017 119.070 120.200 -0.188 0.000 2.113 138 E HA -0.283 4.078 4.350 0.019 0.000 0.210 138 E C 1.921 178.439 176.600 -0.136 0.000 1.040 138 E CA 1.737 58.009 56.400 -0.214 0.000 0.847 138 E CB -1.113 28.423 29.700 -0.274 0.000 0.755 138 E HN 0.429 nan 8.360 nan 0.000 0.459 139 G N -0.118 108.588 108.800 -0.157 0.000 2.712 139 G HA2 -0.049 3.922 3.960 0.019 0.000 0.212 139 G HA3 -0.049 3.922 3.960 0.019 0.000 0.212 139 G C 1.517 176.318 174.900 -0.164 0.000 1.142 139 G CA 0.219 45.232 45.100 -0.145 0.000 0.789 139 G HN 0.118 nan 8.290 nan 0.000 0.535 140 R N -0.965 119.409 120.500 -0.209 0.000 2.175 140 R HA 0.290 4.641 4.340 0.019 0.000 0.202 140 R C 1.790 178.036 176.300 -0.091 0.000 1.018 140 R CA -0.014 55.965 56.100 -0.201 0.000 1.029 140 R CB -0.014 30.063 30.300 -0.372 0.000 0.959 140 R HN 0.289 nan 8.270 nan 0.000 0.480 141 I N 1.260 121.801 120.570 -0.048 0.000 3.419 141 I HA -0.008 4.173 4.170 0.019 0.000 0.286 141 I C 0.157 176.272 176.117 -0.004 0.000 1.268 141 I CA 0.252 61.556 61.300 0.008 0.000 1.414 141 I CB 0.084 38.118 38.000 0.057 0.000 1.074 141 I HN -0.235 nan 8.210 nan 0.000 0.457 142 K N 0.957 121.340 120.400 -0.028 0.000 2.430 142 K HA 0.315 4.646 4.320 0.019 0.000 0.280 142 K C 1.091 177.678 176.600 -0.023 0.000 1.063 142 K CA 1.099 57.370 56.287 -0.027 0.000 1.071 142 K CB -0.439 32.037 32.500 -0.039 0.000 0.899 142 K HN 0.377 nan 8.250 nan 0.000 0.473 143 G N 3.928 112.717 108.800 -0.017 0.000 2.254 143 G HA2 -0.259 3.712 3.960 0.019 0.000 0.225 143 G HA3 -0.259 3.712 3.960 0.019 0.000 0.225 143 G C 0.517 175.412 174.900 -0.009 0.000 1.003 143 G CA 0.245 45.335 45.100 -0.017 0.000 0.622 143 G HN 0.575 nan 8.290 nan 0.000 0.507 144 K N 0.890 121.291 120.400 0.002 0.000 2.455 144 K HA 0.193 4.525 4.320 0.019 0.000 0.206 144 K C 1.774 178.388 176.600 0.022 0.000 1.027 144 K CA 0.345 56.642 56.287 0.018 0.000 1.113 144 K CB 0.399 32.921 32.500 0.036 0.000 0.850 144 K HN 0.488 nan 8.250 nan 0.000 0.503 145 E N 0.463 120.665 120.200 0.004 0.000 2.204 145 E HA -0.183 4.178 4.350 0.019 0.000 0.194 145 E C 0.824 177.406 176.600 -0.029 0.000 0.989 145 E CA 1.032 57.430 56.400 -0.002 0.000 0.824 145 E CB -0.147 29.541 29.700 -0.020 0.000 0.756 145 E HN 0.179 nan 8.360 nan 0.000 0.477 146 N N 1.112 119.786 118.700 -0.043 0.000 2.270 146 N HA -0.094 4.657 4.740 0.019 0.000 0.181 146 N C 1.605 177.088 175.510 -0.044 0.000 1.016 146 N CA 0.828 53.837 53.050 -0.069 0.000 0.870 146 N CB -0.058 38.384 38.487 -0.076 0.000 0.979 146 N HN 0.216 nan 8.380 nan 0.000 0.431 147 E N 0.700 120.904 120.200 0.008 0.000 2.072 147 E HA -0.055 4.306 4.350 0.019 0.000 0.191 147 E C 2.151 178.807 176.600 0.094 0.000 0.985 147 E CA 0.463 56.904 56.400 0.068 0.000 0.801 147 E CB -0.435 29.328 29.700 0.105 0.000 0.750 147 E HN 0.099 nan 8.360 nan 0.000 0.452 148 V N 1.402 121.365 119.914 0.082 0.000 2.332 148 V HA -0.267 3.864 4.120 0.019 0.000 0.248 148 V C 2.443 178.569 176.094 0.053 0.000 1.055 148 V CA 1.882 64.243 62.300 0.102 0.000 1.038 148 V CB -0.460 31.426 31.823 0.105 0.000 0.651 148 V HN 0.176 nan 8.190 nan 0.000 0.450 149 R N -0.557 119.936 120.500 -0.012 0.000 2.081 149 R HA -0.104 4.247 4.340 0.019 0.000 0.235 149 R C 2.296 178.545 176.300 -0.084 0.000 1.131 149 R CA 1.385 57.446 56.100 -0.066 0.000 0.960 149 R CB -0.417 29.811 30.300 -0.120 0.000 0.856 149 R HN 0.418 nan 8.270 nan 0.000 0.436 150 L N 0.169 121.310 121.223 -0.137 0.000 2.017 150 L HA -0.221 4.130 4.340 0.019 0.000 0.208 150 L C 2.336 179.083 176.870 -0.204 0.000 1.073 150 L CA 0.838 55.498 54.840 -0.300 0.000 0.745 150 L CB -0.460 41.193 42.059 -0.676 0.000 0.894 150 L HN 0.202 nan 8.230 nan 0.000 0.432 151 L N -0.014 121.230 121.223 0.035 0.000 2.042 151 L HA -0.241 4.111 4.340 0.019 0.000 0.210 151 L C 2.484 179.437 176.870 0.138 0.000 1.076 151 L CA 1.866 56.877 54.840 0.286 0.000 0.749 151 L CB -0.546 41.702 42.059 0.315 0.000 0.893 151 L HN 0.126 nan 8.230 nan 0.000 0.432 152 K N -1.004 119.396 120.400 0.001 0.000 2.057 152 K HA -0.050 4.282 4.320 0.019 0.000 0.206 152 K C 1.994 178.441 176.600 -0.256 0.000 1.050 152 K CA 1.128 57.266 56.287 -0.247 0.000 0.935 152 K CB -0.669 31.626 32.500 -0.342 0.000 0.715 152 K HN 0.524 nan 8.250 nan 0.000 0.439 153 G N 0.810 109.560 108.800 -0.083 0.000 2.432 153 G HA2 -0.255 3.716 3.960 0.019 0.000 0.219 153 G HA3 -0.255 3.716 3.960 0.019 0.000 0.219 153 G C 1.307 176.232 174.900 0.042 0.000 1.135 153 G CA 0.303 45.412 45.100 0.014 0.000 0.767 153 G HN 0.184 nan 8.290 nan 0.000 0.550 154 F N 1.037 120.871 119.950 -0.193 0.000 2.113 154 F HA 0.122 4.660 4.527 0.018 0.000 0.297 154 F C 2.445 178.145 175.800 -0.166 0.000 1.103 154 F CA 1.021 58.788 58.000 -0.389 0.000 1.248 154 F CB -0.187 38.621 39.000 -0.321 0.000 0.999 154 F HN 0.033 nan 8.300 nan 0.000 0.475 155 L N -0.105 121.126 121.223 0.014 0.000 2.141 155 L HA -0.168 4.183 4.340 0.019 0.000 0.209 155 L C 2.373 179.254 176.870 0.019 0.000 1.094 155 L CA 1.361 56.189 54.840 -0.019 0.000 0.763 155 L CB -0.656 41.431 42.059 0.047 0.000 0.908 155 L HN 0.061 nan 8.230 nan 0.000 0.437 156 K N 1.018 121.408 120.400 -0.017 0.000 2.025 156 K HA -0.083 4.248 4.320 0.019 0.000 0.207 156 K C 2.020 178.619 176.600 -0.001 0.000 1.049 156 K CA 1.592 57.899 56.287 0.034 0.000 0.933 156 K CB -0.407 32.052 32.500 -0.068 0.000 0.714 156 K HN 0.152 nan 8.250 nan 0.000 0.438 157 A N 0.558 123.342 122.820 -0.060 0.000 2.125 157 A HA -0.081 4.250 4.320 0.019 0.000 0.219 157 A C 1.206 178.722 177.584 -0.114 0.000 1.156 157 A CA 1.525 53.519 52.037 -0.072 0.000 0.671 157 A CB -0.390 18.562 19.000 -0.081 0.000 0.794 157 A HN 0.451 nan 8.150 nan 0.000 0.459 158 N N -1.200 117.412 118.700 -0.147 0.000 2.234 158 N HA 0.201 4.952 4.740 0.019 0.000 0.227 158 N C 0.912 176.395 175.510 -0.045 0.000 1.151 158 N CA 0.730 53.696 53.050 -0.140 0.000 0.865 158 N CB 0.789 39.121 38.487 -0.258 0.000 1.066 158 N HN 0.531 nan 8.380 nan 0.000 0.515 159 G N 2.014 110.815 108.800 0.001 0.000 2.155 159 G HA2 -0.264 3.708 3.960 0.019 0.000 0.257 159 G HA3 -0.264 3.708 3.960 0.019 0.000 0.257 159 G C 0.550 175.499 174.900 0.081 0.000 0.983 159 G CA 0.609 45.733 45.100 0.040 0.000 0.676 159 G HN 0.533 nan 8.290 nan 0.000 0.528 160 I N -3.900 116.743 120.570 0.122 0.000 3.833 160 I HA 0.489 4.671 4.170 0.019 0.000 0.328 160 I C 1.484 177.778 176.117 0.295 0.000 1.554 160 I CA -0.808 60.613 61.300 0.201 0.000 1.116 160 I CB -0.151 38.010 38.000 0.269 0.000 1.182 160 I HN 0.000 nan 8.210 nan 0.000 0.459 161 Y N 3.040 123.401 120.300 0.102 0.000 2.176 161 Y HA 0.350 4.911 4.550 0.018 0.000 0.291 161 Y C 1.777 177.752 175.900 0.125 0.000 1.122 161 Y CA 0.568 58.738 58.100 0.116 0.000 1.128 161 Y CB -0.615 37.894 38.460 0.081 0.000 1.005 161 Y HN 0.202 nan 8.280 nan 0.000 0.509 162 G N -0.302 108.392 108.800 -0.177 0.000 2.491 162 G HA2 0.346 4.317 3.960 0.019 0.000 0.242 162 G HA3 0.346 4.317 3.960 0.019 0.000 0.242 162 G C 0.618 175.404 174.900 -0.191 0.000 1.266 162 G CA 0.053 44.975 45.100 -0.297 0.000 0.844 162 G HN 0.598 nan 8.290 nan 0.000 0.571 163 A N 1.097 123.789 122.820 -0.213 0.000 2.195 163 A HA 0.200 4.531 4.320 0.019 0.000 0.210 163 A C 1.353 178.810 177.584 -0.212 0.000 1.165 163 A CA 0.300 52.225 52.037 -0.186 0.000 0.806 163 A CB -0.230 18.668 19.000 -0.170 0.000 0.847 163 A HN 0.757 nan 8.150 nan 0.000 0.482 164 E N -0.426 119.667 120.200 -0.178 0.000 2.422 164 E HA -0.045 4.316 4.350 0.019 0.000 0.260 164 E C -0.028 176.478 176.600 -0.157 0.000 1.108 164 E CA -0.229 56.066 56.400 -0.175 0.000 0.943 164 E CB 0.158 29.805 29.700 -0.088 0.000 0.961 164 E HN 0.494 nan 8.360 nan 0.000 0.443 165 Y N 0.669 120.947 120.300 -0.036 0.000 2.298 165 Y HA -0.223 4.338 4.550 0.018 0.000 0.287 165 Y C 2.657 178.500 175.900 -0.095 0.000 1.164 165 Y CA 1.759 59.847 58.100 -0.020 0.000 1.229 165 Y CB -0.104 38.386 38.460 0.050 0.000 0.977 165 Y HN 0.535 nan 8.280 nan 0.000 0.538 166 K N -0.200 120.122 120.400 -0.130 0.000 2.283 166 K HA -0.121 4.210 4.320 0.019 0.000 0.202 166 K C 1.383 177.882 176.600 -0.168 0.000 1.048 166 K CA 1.265 57.273 56.287 -0.466 0.000 0.948 166 K CB 0.087 32.188 32.500 -0.664 0.000 0.742 166 K HN 0.189 nan 8.250 nan 0.000 0.458 167 V N -0.254 119.612 119.914 -0.079 0.000 2.743 167 V HA 0.077 4.208 4.120 0.019 0.000 0.237 167 V C 0.363 176.456 176.094 -0.001 0.000 1.113 167 V CA -0.041 62.241 62.300 -0.031 0.000 1.141 167 V CB -0.156 31.647 31.823 -0.034 0.000 0.873 167 V HN 0.283 nan 8.190 nan 0.000 0.486 168 R N 0.543 121.027 120.500 -0.027 0.000 3.261 168 R HA -0.144 4.208 4.340 0.019 0.000 0.257 168 R C 0.356 176.619 176.300 -0.062 0.000 1.014 168 R CA 0.499 56.576 56.100 -0.038 0.000 0.681 168 R CB -1.977 28.345 30.300 0.037 0.000 1.155 168 R HN 0.654 nan 8.270 nan 0.000 0.424 169 G N -0.153 108.606 108.800 -0.069 0.000 3.234 169 G HA2 0.652 4.623 3.960 0.019 0.000 0.159 169 G HA3 0.652 4.623 3.960 0.019 0.000 0.159 169 G C -0.789 174.030 174.900 -0.135 0.000 1.175 169 G CA -0.722 44.371 45.100 -0.010 0.000 0.900 169 G HN 0.052 nan 8.290 nan 0.000 0.621 170 F N 1.785 121.692 119.950 -0.070 0.000 2.391 170 F HA 0.456 4.994 4.527 0.019 0.000 0.359 170 F C 1.222 176.951 175.800 -0.119 0.000 1.122 170 F CA -1.051 56.912 58.000 -0.061 0.000 1.120 170 F CB 1.348 40.337 39.000 -0.018 0.000 1.142 170 F HN 0.345 nan 8.300 nan 0.000 0.483 171 S N 1.451 117.157 115.700 0.009 0.000 2.600 171 S HA 0.313 4.794 4.470 0.019 0.000 0.265 171 S C 1.431 176.091 174.600 0.100 0.000 1.325 171 S CA -0.293 57.876 58.200 -0.052 0.000 1.002 171 S CB 1.249 64.441 63.200 -0.013 0.000 0.921 171 S HN 0.824 nan 8.310 nan 0.000 0.554 172 G N 0.500 109.373 108.800 0.121 0.000 2.440 172 G HA2 -0.240 3.731 3.960 0.019 0.000 0.218 172 G HA3 -0.240 3.731 3.960 0.019 0.000 0.218 172 G C 1.147 176.232 174.900 0.309 0.000 1.154 172 G CA 1.017 46.323 45.100 0.343 0.000 0.767 172 G HN 0.862 nan 8.290 nan 0.000 0.552 173 Y N 0.992 121.357 120.300 0.108 0.000 2.224 173 Y HA -0.070 4.491 4.550 0.019 0.000 0.289 173 Y C 2.402 178.328 175.900 0.045 0.000 1.146 173 Y CA 1.280 59.412 58.100 0.054 0.000 1.182 173 Y CB -0.471 37.965 38.460 -0.041 0.000 0.983 173 Y HN 0.144 nan 8.280 nan 0.000 0.524 174 L N -0.301 120.899 121.223 -0.039 0.000 2.083 174 L HA -0.173 4.178 4.340 0.019 0.000 0.209 174 L C 2.328 179.228 176.870 0.051 0.000 1.083 174 L CA 1.829 56.606 54.840 -0.104 0.000 0.752 174 L CB -1.306 40.760 42.059 0.012 0.000 0.899 174 L HN 0.369 nan 8.230 nan 0.000 0.433 175 C N -0.007 119.398 119.300 0.175 0.000 2.429 175 C HA -0.138 4.333 4.460 0.019 0.000 0.277 175 C C 2.542 177.640 174.990 0.180 0.000 1.262 175 C CA 1.051 60.199 59.018 0.217 0.000 1.733 175 C CB -0.994 26.905 27.740 0.267 0.000 2.010 175 C HN 0.602 nan 8.230 nan 0.000 0.483 176 E N 0.597 120.887 120.200 0.150 0.000 2.150 176 E HA -0.117 4.244 4.350 0.019 0.000 0.193 176 E C 2.045 178.719 176.600 0.123 0.000 0.985 176 E CA 0.872 57.365 56.400 0.155 0.000 0.814 176 E CB -0.168 29.657 29.700 0.207 0.000 0.752 176 E HN 0.633 nan 8.360 nan 0.000 0.466 177 L N 0.639 121.854 121.223 -0.013 0.000 2.093 177 L HA -0.152 4.199 4.340 0.019 0.000 0.208 177 L C 2.406 179.352 176.870 0.127 0.000 1.085 177 L CA 0.761 55.592 54.840 -0.015 0.000 0.755 177 L CB -0.342 41.535 42.059 -0.303 0.000 0.904 177 L HN 0.184 nan 8.230 nan 0.000 0.435 178 L N -0.541 120.785 121.223 0.172 0.000 2.046 178 L HA -0.229 4.122 4.340 0.019 0.000 0.208 178 L C 2.542 179.653 176.870 0.402 0.000 1.077 178 L CA 0.918 55.970 54.840 0.353 0.000 0.747 178 L CB -0.402 41.919 42.059 0.437 0.000 0.896 178 L HN 0.235 nan 8.230 nan 0.000 0.432 179 I N -0.615 120.130 120.570 0.292 0.000 2.315 179 I HA -0.194 3.987 4.170 0.019 0.000 0.248 179 I C 2.516 178.762 176.117 0.215 0.000 1.117 179 I CA 1.227 62.678 61.300 0.252 0.000 1.404 179 I CB -0.882 37.234 38.000 0.193 0.000 1.071 179 I HN 0.061 nan 8.210 nan 0.000 0.419 180 V N 0.286 120.327 119.914 0.212 0.000 2.515 180 V HA -0.258 3.873 4.120 0.019 0.000 0.250 180 V C 2.299 178.499 176.094 0.176 0.000 1.058 180 V CA 1.464 63.872 62.300 0.181 0.000 1.064 180 V CB -0.684 31.285 31.823 0.243 0.000 0.675 180 V HN 0.249 nan 8.190 nan 0.000 0.461 181 F N -0.204 119.770 119.950 0.039 0.000 2.149 181 F HA -0.100 4.438 4.527 0.019 0.000 0.294 181 F C 2.105 177.812 175.800 -0.154 0.000 1.095 181 F CA 1.628 59.564 58.000 -0.107 0.000 1.276 181 F CB -0.157 38.683 39.000 -0.266 0.000 1.023 181 F HN 0.158 nan 8.300 nan 0.000 0.480 182 Y N -0.314 120.108 120.300 0.204 0.000 2.503 182 Y HA 0.280 4.841 4.550 0.018 0.000 0.278 182 Y C 2.152 178.065 175.900 0.022 0.000 1.111 182 Y CA 0.555 58.707 58.100 0.087 0.000 1.270 182 Y CB -0.124 38.451 38.460 0.192 0.000 1.063 182 Y HN 0.244 nan 8.280 nan 0.000 0.548 183 G N -0.203 108.705 108.800 0.179 0.000 2.284 183 G HA2 -0.239 3.732 3.960 0.019 0.000 0.230 183 G HA3 -0.239 3.732 3.960 0.019 0.000 0.230 183 G C 0.291 175.256 174.900 0.108 0.000 1.021 183 G CA 0.280 45.442 45.100 0.103 0.000 0.619 183 G HN 0.711 nan 8.290 nan 0.000 0.510 184 S N -1.499 114.281 115.700 0.135 0.000 2.587 184 S HA 0.608 5.089 4.470 0.019 0.000 0.269 184 S C 0.354 175.021 174.600 0.111 0.000 1.154 184 S CA 0.315 58.584 58.200 0.116 0.000 0.824 184 S CB 0.950 64.195 63.200 0.077 0.000 1.118 184 S HN 1.317 nan 8.310 nan 0.000 0.462 185 F N 1.271 121.220 119.950 -0.001 0.000 2.095 185 F HA -0.054 4.485 4.527 0.019 0.000 0.298 185 F C 1.801 177.528 175.800 -0.122 0.000 1.104 185 F CA 2.012 59.979 58.000 -0.056 0.000 1.232 185 F CB -0.228 38.725 39.000 -0.078 0.000 0.987 185 F HN 0.576 nan 8.300 nan 0.000 0.475 186 L N 0.791 121.877 121.223 -0.227 0.000 2.083 186 L HA -0.167 4.185 4.340 0.019 0.000 0.209 186 L C 2.273 178.943 176.870 -0.333 0.000 1.083 186 L CA 1.813 56.460 54.840 -0.322 0.000 0.752 186 L CB -0.921 41.108 42.059 -0.051 0.000 0.899 186 L HN 0.113 nan 8.230 nan 0.000 0.433 187 E N -0.869 119.209 120.200 -0.204 0.000 2.107 187 E HA -0.133 4.229 4.350 0.019 0.000 0.191 187 E C 2.098 178.456 176.600 -0.403 0.000 0.982 187 E CA 1.497 57.784 56.400 -0.188 0.000 0.809 187 E CB -0.315 29.379 29.700 -0.009 0.000 0.756 187 E HN 0.518 nan 8.360 nan 0.000 0.459 188 T N 1.029 115.344 114.554 -0.400 0.000 2.674 188 T HA -0.103 4.258 4.350 0.019 0.000 0.265 188 T C 2.118 176.403 174.700 -0.691 0.000 1.039 188 T CA 1.292 63.054 62.100 -0.563 0.000 1.150 188 T CB -0.282 68.499 68.868 -0.145 0.000 0.864 188 T HN -0.027 nan 8.240 nan 0.000 0.427 189 V N 1.471 120.944 119.914 -0.736 0.000 2.407 189 V HA -0.181 3.950 4.120 0.019 0.000 0.248 189 V C 2.475 178.194 176.094 -0.625 0.000 1.055 189 V CA 1.579 63.402 62.300 -0.795 0.000 1.049 189 V CB -0.479 30.725 31.823 -1.031 0.000 0.662 189 V HN 0.472 nan 8.190 nan 0.000 0.455 190 K N 0.020 120.119 120.400 -0.502 0.000 2.026 190 K HA -0.150 4.181 4.320 0.019 0.000 0.208 190 K C 1.994 178.371 176.600 -0.372 0.000 1.048 190 K CA 1.609 57.678 56.287 -0.363 0.000 0.929 190 K CB -0.283 32.064 32.500 -0.255 0.000 0.713 190 K HN 0.497 nan 8.250 nan 0.000 0.439 191 N N 0.648 119.069 118.700 -0.466 0.000 2.300 191 N HA -0.072 4.679 4.740 0.019 0.000 0.179 191 N C 1.766 176.926 175.510 -0.584 0.000 1.016 191 N CA 0.838 53.655 53.050 -0.388 0.000 0.876 191 N CB -0.001 38.271 38.487 -0.358 0.000 0.979 191 N HN 0.141 nan 8.380 nan 0.000 0.432 192 A N 1.915 124.116 122.820 -1.032 0.000 2.024 192 A HA -0.127 4.204 4.320 0.019 0.000 0.220 192 A C 2.136 179.240 177.584 -0.800 0.000 1.164 192 A CA 0.960 51.993 52.037 -1.673 0.000 0.643 192 A CB -0.420 17.642 19.000 -1.563 0.000 0.806 192 A HN 0.249 nan 8.150 nan 0.000 0.451 193 R N -0.751 119.435 120.500 -0.524 0.000 2.200 193 R HA -0.068 4.283 4.340 0.019 0.000 0.234 193 R C 1.479 177.706 176.300 -0.121 0.000 1.127 193 R CA 1.322 57.250 56.100 -0.287 0.000 0.989 193 R CB -0.164 29.991 30.300 -0.242 0.000 0.869 193 R HN 0.479 nan 8.270 nan 0.000 0.459 194 R N -0.890 119.561 120.500 -0.082 0.000 2.393 194 R HA 0.055 4.406 4.340 0.019 0.000 0.244 194 R C -0.341 176.126 176.300 0.279 0.000 0.920 194 R CA -0.375 55.776 56.100 0.085 0.000 1.076 194 R CB 0.321 30.674 30.300 0.088 0.000 1.119 194 R HN 0.019 nan 8.270 nan 0.000 0.524 195 W N 2.015 123.388 121.300 0.120 0.000 2.126 195 W HA 0.116 4.787 4.660 0.018 0.000 0.346 195 W C 1.196 177.802 176.519 0.144 0.000 1.279 195 W CA -0.378 57.080 57.345 0.188 0.000 1.259 195 W CB 0.408 30.019 29.460 0.250 0.000 1.133 195 W HN -0.062 nan 8.180 nan 0.000 0.592 196 T N -1.414 113.370 114.554 0.383 0.000 2.831 196 T HA 0.434 4.795 4.350 0.019 0.000 0.287 196 T C 0.826 175.662 174.700 0.226 0.000 1.070 196 T CA -0.958 61.288 62.100 0.242 0.000 1.010 196 T CB 1.661 70.638 68.868 0.183 0.000 1.264 196 T HN 0.521 nan 8.240 nan 0.000 0.532 197 R N 0.059 120.655 120.500 0.159 0.000 2.339 197 R HA 0.172 4.523 4.340 0.019 0.000 0.199 197 R C 1.010 177.415 176.300 0.174 0.000 1.018 197 R CA 0.382 56.570 56.100 0.147 0.000 1.036 197 R CB -0.221 30.137 30.300 0.097 0.000 0.899 197 R HN 0.548 nan 8.270 nan 0.000 0.473 198 R N 0.300 120.899 120.500 0.165 0.000 2.572 198 R HA 0.164 4.515 4.340 0.019 0.000 0.370 198 R C -0.523 175.833 176.300 0.092 0.000 1.005 198 R CA -0.174 55.996 56.100 0.117 0.000 1.146 198 R CB 1.364 31.711 30.300 0.078 0.000 1.390 198 R HN 0.022 nan 8.270 nan 0.000 0.553 199 T N 1.555 116.200 114.554 0.151 0.000 2.870 199 T HA 0.183 4.544 4.350 0.019 0.000 0.300 199 T C -0.024 174.567 174.700 -0.182 0.000 0.989 199 T CA 0.275 62.403 62.100 0.046 0.000 1.139 199 T CB 1.651 70.588 68.868 0.115 0.000 0.920 199 T HN -0.179 nan 8.240 nan 0.000 0.537 200 V N 5.560 125.355 119.914 -0.198 0.000 2.409 200 V HA 0.442 4.573 4.120 0.019 0.000 0.291 200 V C -0.060 175.845 176.094 -0.316 0.000 1.020 200 V CA -0.740 61.396 62.300 -0.273 0.000 0.848 200 V CB 1.469 33.170 31.823 -0.203 0.000 0.990 200 V HN 0.773 nan 8.190 nan 0.000 0.430 201 I N 3.985 124.283 120.570 -0.453 0.000 2.359 201 I HA 0.342 4.523 4.170 0.019 0.000 0.284 201 I C -0.386 175.462 176.117 -0.449 0.000 1.018 201 I CA -0.194 60.775 61.300 -0.552 0.000 1.173 201 I CB 1.372 38.919 38.000 -0.756 0.000 1.326 201 I HN 0.507 nan 8.210 nan 0.000 0.462 202 D N 6.713 126.919 120.400 -0.325 0.000 2.499 202 D HA 0.156 4.808 4.640 0.019 0.000 0.225 202 D C 1.113 177.358 176.300 -0.091 0.000 1.124 202 D CA -0.249 53.645 54.000 -0.178 0.000 0.938 202 D CB 1.347 42.092 40.800 -0.093 0.000 1.014 202 D HN 0.262 nan 8.370 nan 0.000 0.517 203 V N 3.381 123.208 119.914 -0.145 0.000 2.324 203 V HA -0.290 3.841 4.120 0.019 0.000 0.250 203 V C 2.533 178.753 176.094 0.210 0.000 1.060 203 V CA 2.206 64.560 62.300 0.090 0.000 1.042 203 V CB -0.794 31.014 31.823 -0.025 0.000 0.650 203 V HN 0.592 nan 8.190 nan 0.000 0.450 204 A N -0.616 122.256 122.820 0.086 0.000 1.969 204 A HA -0.157 4.174 4.320 0.019 0.000 0.218 204 A C 2.248 179.915 177.584 0.138 0.000 1.169 204 A CA 1.596 53.725 52.037 0.154 0.000 0.635 204 A CB -0.341 18.695 19.000 0.060 0.000 0.810 204 A HN 0.559 nan 8.150 nan 0.000 0.445 205 K N -1.341 119.118 120.400 0.100 0.000 2.393 205 K HA 0.200 4.531 4.320 0.019 0.000 0.193 205 K C 0.886 177.557 176.600 0.118 0.000 1.026 205 K CA 0.416 56.753 56.287 0.084 0.000 1.064 205 K CB 0.013 32.538 32.500 0.043 0.000 0.833 205 K HN 0.581 nan 8.250 nan 0.000 0.521 206 G N 2.842 111.766 108.800 0.206 0.000 2.305 206 G HA2 -0.304 3.668 3.960 0.019 0.000 0.287 206 G HA3 -0.304 3.668 3.960 0.019 0.000 0.287 206 G C -0.336 174.704 174.900 0.233 0.000 1.036 206 G CA 0.764 45.984 45.100 0.200 0.000 0.887 206 G HN 0.453 nan 8.290 nan 0.000 0.505 207 E N -1.177 119.226 120.200 0.338 0.000 2.367 207 E HA 0.654 5.015 4.350 0.019 0.000 0.273 207 E C -1.054 175.658 176.600 0.186 0.000 0.903 207 E CA -0.972 55.565 56.400 0.228 0.000 0.764 207 E CB 2.369 32.127 29.700 0.096 0.000 1.252 207 E HN 0.205 nan 8.360 nan 0.000 0.446 208 V N 4.056 124.068 119.914 0.163 0.000 2.443 208 V HA 0.498 4.629 4.120 0.019 0.000 0.293 208 V C -0.342 175.780 176.094 0.047 0.000 1.021 208 V CA -0.552 61.793 62.300 0.074 0.000 0.848 208 V CB 1.292 33.230 31.823 0.190 0.000 0.998 208 V HN 0.689 nan 8.190 nan 0.000 0.424 209 R N 3.403 123.894 120.500 -0.016 0.000 2.950 209 R HA 0.726 5.077 4.340 0.019 0.000 0.253 209 R C -0.822 175.464 176.300 -0.023 0.000 1.168 209 R CA -1.105 54.987 56.100 -0.013 0.000 1.014 209 R CB 1.652 31.930 30.300 -0.037 0.000 1.228 209 R HN 0.290 nan 8.270 nan 0.000 0.487 210 K N 0.182 120.574 120.400 -0.013 0.000 2.156 210 K HA 0.470 4.802 4.320 0.019 0.000 0.271 210 K C -0.688 175.890 176.600 -0.036 0.000 0.995 210 K CA -0.199 56.085 56.287 -0.005 0.000 0.890 210 K CB 1.665 34.174 32.500 0.015 0.000 1.073 210 K HN 0.840 nan 8.250 nan 0.000 0.454 211 G N 1.808 110.589 108.800 -0.033 0.000 3.021 211 G HA2 0.204 4.175 3.960 0.019 0.000 0.290 211 G HA3 0.204 4.175 3.960 0.019 0.000 0.290 211 G C -0.187 174.703 174.900 -0.016 0.000 1.291 211 G CA -0.358 44.708 45.100 -0.056 0.000 0.834 211 G HN 0.596 nan 8.290 nan 0.000 0.564 212 E N -0.269 119.920 120.200 -0.018 0.000 2.442 212 E HA 0.148 4.509 4.350 0.019 0.000 0.195 212 E C 0.250 176.880 176.600 0.051 0.000 1.030 212 E CA 0.752 57.161 56.400 0.015 0.000 0.869 212 E CB 0.216 29.921 29.700 0.007 0.000 0.857 212 E HN 0.593 nan 8.360 nan 0.000 0.505 213 E N -0.733 119.511 120.200 0.073 0.000 2.409 213 E HA 0.111 4.472 4.350 0.019 0.000 0.280 213 E C -1.071 175.617 176.600 0.147 0.000 1.079 213 E CA -0.920 55.551 56.400 0.118 0.000 0.840 213 E CB 0.238 30.012 29.700 0.123 0.000 1.309 213 E HN -0.133 nan 8.360 nan 0.000 0.447 214 F N 2.095 122.048 119.950 0.005 0.000 2.571 214 F HA 0.334 4.872 4.527 0.018 0.000 0.390 214 F C -1.085 174.697 175.800 -0.030 0.000 1.043 214 F CA 0.335 58.303 58.000 -0.055 0.000 1.164 214 F CB 0.065 38.999 39.000 -0.110 0.000 1.049 214 F HN 0.430 nan 8.300 nan 0.000 0.552 215 F N 6.118 125.634 119.950 -0.724 0.000 2.562 215 F HA 0.534 5.071 4.527 0.017 0.000 0.319 215 F C -1.564 173.816 175.800 -0.699 0.000 1.154 215 F CA -0.902 56.765 58.000 -0.555 0.000 0.931 215 F CB 1.365 40.174 39.000 -0.318 0.000 1.198 215 F HN 0.041 nan 8.300 nan 0.000 0.444 216 V N 6.878 126.473 119.914 -0.531 0.000 2.284 216 V HA 0.223 4.354 4.120 0.019 0.000 0.274 216 V C -0.338 175.606 176.094 -0.249 0.000 1.023 216 V CA -0.833 61.207 62.300 -0.432 0.000 0.808 216 V CB 0.998 32.524 31.823 -0.496 0.000 1.035 216 V HN 0.541 nan 8.190 nan 0.000 0.445 217 V N 3.443 123.348 119.914 -0.016 0.000 2.617 217 V HA 0.026 4.157 4.120 0.019 0.000 0.304 217 V C 0.708 176.722 176.094 -0.133 0.000 1.040 217 V CA 0.139 62.471 62.300 0.055 0.000 1.149 217 V CB 0.573 32.404 31.823 0.014 0.000 0.914 217 V HN 0.797 nan 8.190 nan 0.000 0.487 218 D N 6.495 126.831 120.400 -0.107 0.000 2.390 218 D HA 0.164 4.815 4.640 0.019 0.000 0.249 218 D C -1.570 174.594 176.300 -0.227 0.000 1.144 218 D CA -1.864 52.041 54.000 -0.158 0.000 0.880 218 D CB 2.032 42.821 40.800 -0.019 0.000 1.182 218 D HN 0.249 nan 8.370 nan 0.000 0.451 219 P HA -0.079 nan 4.420 nan 0.000 0.221 219 P C 1.345 178.401 177.300 -0.406 0.000 1.150 219 P CA 0.322 63.046 63.100 -0.626 0.000 0.800 219 P CB 0.476 31.155 31.700 -1.703 0.000 0.787 220 V N -1.037 118.717 119.914 -0.266 0.000 2.788 220 V HA 0.014 4.145 4.120 0.019 0.000 0.251 220 V C 0.567 176.608 176.094 -0.088 0.000 1.068 220 V CA 1.228 63.468 62.300 -0.099 0.000 1.090 220 V CB -0.394 31.477 31.823 0.079 0.000 0.710 220 V HN 0.111 nan 8.190 nan 0.000 0.467 221 D N -0.841 119.522 120.400 -0.062 0.000 2.452 221 D HA 0.103 4.754 4.640 0.019 0.000 0.226 221 D C 0.989 177.276 176.300 -0.021 0.000 1.366 221 D CA -0.196 53.776 54.000 -0.047 0.000 0.986 221 D CB 1.270 42.051 40.800 -0.033 0.000 1.420 221 D HN 0.452 nan 8.370 nan 0.000 0.583 222 E N 2.061 122.245 120.200 -0.026 0.000 2.267 222 E HA -0.183 4.178 4.350 0.019 0.000 0.197 222 E C 0.844 177.474 176.600 0.051 0.000 0.998 222 E CA 0.702 57.098 56.400 -0.007 0.000 0.830 222 E CB 0.176 29.853 29.700 -0.038 0.000 0.751 222 E HN 0.150 nan 8.360 nan 0.000 0.491 223 K N 0.487 120.917 120.400 0.050 0.000 2.400 223 K HA 0.102 4.433 4.320 0.019 0.000 0.194 223 K C 0.762 177.458 176.600 0.159 0.000 1.033 223 K CA 0.076 56.422 56.287 0.098 0.000 1.021 223 K CB 0.212 32.736 32.500 0.040 0.000 0.808 223 K HN -0.016 nan 8.250 nan 0.000 0.505 224 R N 2.722 123.276 120.500 0.091 0.000 2.216 224 R HA 0.083 4.434 4.340 0.019 0.000 0.332 224 R C -0.532 175.680 176.300 -0.146 0.000 1.056 224 R CA -0.190 55.909 56.100 -0.001 0.000 0.901 224 R CB 0.240 30.544 30.300 0.007 0.000 1.039 224 R HN -0.032 nan 8.270 nan 0.000 0.456 225 N N 3.890 122.318 118.700 -0.453 0.000 2.469 225 N HA 0.011 4.762 4.740 0.019 0.000 0.239 225 N C 0.865 176.062 175.510 -0.523 0.000 1.053 225 N CA -0.122 52.313 53.050 -1.025 0.000 0.937 225 N CB 1.010 38.587 38.487 -1.516 0.000 1.163 225 N HN 0.282 nan 8.380 nan 0.000 0.509 226 V N 2.692 122.368 119.914 -0.397 0.000 2.568 226 V HA -0.160 3.971 4.120 0.019 0.000 0.253 226 V C 1.617 177.559 176.094 -0.253 0.000 1.072 226 V CA 2.084 64.235 62.300 -0.250 0.000 1.084 226 V CB -0.824 30.834 31.823 -0.274 0.000 0.676 226 V HN 0.782 nan 8.190 nan 0.000 0.469 227 A N -0.773 121.846 122.820 -0.336 0.000 2.684 227 A HA 0.656 4.987 4.320 0.019 0.000 0.288 227 A C 1.934 179.371 177.584 -0.245 0.000 1.337 227 A CA 0.583 52.463 52.037 -0.261 0.000 0.946 227 A CB -0.195 18.704 19.000 -0.168 0.000 1.093 227 A HN 0.406 nan 8.150 nan 0.000 0.543 228 A N 0.713 123.369 122.820 -0.273 0.000 1.940 228 A HA -0.198 4.134 4.320 0.019 0.000 0.219 228 A C 1.675 179.172 177.584 -0.144 0.000 1.176 228 A CA 1.951 53.857 52.037 -0.219 0.000 0.631 228 A CB -0.352 18.526 19.000 -0.202 0.000 0.814 228 A HN 0.525 nan 8.150 nan 0.000 0.446 229 N N -0.991 117.608 118.700 -0.168 0.000 2.276 229 N HA 0.151 4.902 4.740 0.019 0.000 0.212 229 N C -0.337 175.083 175.510 -0.151 0.000 1.127 229 N CA -0.275 52.680 53.050 -0.158 0.000 0.834 229 N CB -0.220 38.101 38.487 -0.278 0.000 1.014 229 N HN 0.332 nan 8.380 nan 0.000 0.491 230 L N 1.521 122.637 121.223 -0.179 0.000 2.278 230 L HA 0.377 4.728 4.340 0.019 0.000 0.287 230 L C 0.261 177.048 176.870 -0.138 0.000 1.072 230 L CA -0.442 54.254 54.840 -0.241 0.000 0.819 230 L CB 0.302 42.114 42.059 -0.411 0.000 1.176 230 L HN 0.151 nan 8.230 nan 0.000 0.435 231 S N 4.131 119.779 115.700 -0.087 0.000 2.592 231 S HA 0.149 4.631 4.470 0.019 0.000 0.271 231 S C 1.107 175.683 174.600 -0.040 0.000 1.326 231 S CA -0.459 57.724 58.200 -0.029 0.000 1.024 231 S CB 0.895 64.102 63.200 0.011 0.000 0.921 231 S HN 0.786 nan 8.310 nan 0.000 0.527 232 L N 0.999 122.214 121.223 -0.012 0.000 2.042 232 L HA -0.098 4.253 4.340 0.019 0.000 0.210 232 L C 1.715 178.589 176.870 0.006 0.000 1.076 232 L CA 2.057 56.893 54.840 -0.007 0.000 0.749 232 L CB -0.967 41.101 42.059 0.016 0.000 0.893 232 L HN 0.767 nan 8.230 nan 0.000 0.432 233 D N -0.797 119.611 120.400 0.013 0.000 2.178 233 D HA -0.150 4.501 4.640 0.019 0.000 0.202 233 D C 1.868 178.199 176.300 0.050 0.000 0.974 233 D CA 1.332 55.346 54.000 0.023 0.000 0.841 233 D CB -0.226 40.579 40.800 0.009 0.000 0.953 233 D HN 0.579 nan 8.370 nan 0.000 0.478 234 N N -0.011 118.720 118.700 0.051 0.000 2.300 234 N HA -0.069 4.682 4.740 0.019 0.000 0.179 234 N C 1.786 177.415 175.510 0.198 0.000 1.016 234 N CA -0.011 53.108 53.050 0.115 0.000 0.876 234 N CB 0.159 38.697 38.487 0.085 0.000 0.979 234 N HN -0.002 nan 8.380 nan 0.000 0.432 235 L N 1.268 122.535 121.223 0.074 0.000 2.056 235 L HA 0.001 4.352 4.340 0.019 0.000 0.207 235 L C 2.102 179.102 176.870 0.216 0.000 1.078 235 L CA 1.404 56.297 54.840 0.088 0.000 0.749 235 L CB -0.657 41.281 42.059 -0.202 0.000 0.901 235 L HN 0.031 nan 8.230 nan 0.000 0.433 236 A N -0.295 122.605 122.820 0.133 0.000 1.930 236 A HA -0.172 4.159 4.320 0.019 0.000 0.217 236 A C 2.407 180.091 177.584 0.167 0.000 1.175 236 A CA 1.589 53.705 52.037 0.131 0.000 0.627 236 A CB -0.511 18.532 19.000 0.072 0.000 0.815 236 A HN 0.523 nan 8.150 nan 0.000 0.443 237 R N -1.967 118.637 120.500 0.174 0.000 2.075 237 R HA -0.092 4.259 4.340 0.019 0.000 0.232 237 R C 1.999 178.438 176.300 0.232 0.000 1.126 237 R CA 1.499 57.706 56.100 0.179 0.000 0.963 237 R CB -0.495 29.891 30.300 0.142 0.000 0.858 237 R HN 0.581 nan 8.270 nan 0.000 0.435 238 F N 1.365 121.402 119.950 0.144 0.000 2.075 238 F HA -0.193 4.345 4.527 0.018 0.000 0.297 238 F C 2.092 177.934 175.800 0.070 0.000 1.113 238 F CA 1.255 59.318 58.000 0.104 0.000 1.218 238 F CB -0.499 38.618 39.000 0.196 0.000 0.984 238 F HN -0.300 nan 8.300 nan 0.000 0.472 239 V N 0.464 120.399 119.914 0.034 0.000 2.332 239 V HA -0.361 3.770 4.120 0.019 0.000 0.248 239 V C 2.635 178.660 176.094 -0.115 0.000 1.055 239 V CA 2.424 64.648 62.300 -0.127 0.000 1.038 239 V CB -1.073 30.800 31.823 0.083 0.000 0.651 239 V HN 0.542 nan 8.190 nan 0.000 0.450 240 H N -0.675 118.360 119.070 -0.058 0.000 2.423 240 H HA -0.036 4.531 4.556 0.019 0.000 0.297 240 H C 2.263 177.574 175.328 -0.029 0.000 1.075 240 H CA 1.405 57.434 56.048 -0.032 0.000 1.342 240 H CB 0.165 29.934 29.762 0.011 0.000 1.395 240 H HN 0.350 nan 8.280 nan 0.000 0.530 241 L N -0.370 120.831 121.223 -0.037 0.000 2.093 241 L HA -0.190 4.161 4.340 0.019 0.000 0.208 241 L C 2.930 179.762 176.870 -0.065 0.000 1.085 241 L CA 0.830 55.672 54.840 0.002 0.000 0.755 241 L CB -0.248 41.810 42.059 -0.003 0.000 0.904 241 L HN 0.356 nan 8.230 nan 0.000 0.435 242 C N -0.404 118.720 119.300 -0.295 0.000 2.425 242 C HA -0.131 4.341 4.460 0.019 0.000 0.277 242 C C 2.846 177.674 174.990 -0.270 0.000 1.280 242 C CA 0.610 59.399 59.018 -0.382 0.000 1.744 242 C CB -0.936 26.382 27.740 -0.704 0.000 1.989 242 C HN 0.439 nan 8.230 nan 0.000 0.491 243 R N 0.650 120.990 120.500 -0.267 0.000 2.092 243 R HA -0.095 4.256 4.340 0.019 0.000 0.231 243 R C 2.098 178.278 176.300 -0.200 0.000 1.119 243 R CA 1.172 57.136 56.100 -0.227 0.000 0.970 243 R CB -0.255 29.912 30.300 -0.221 0.000 0.864 243 R HN 0.667 nan 8.270 nan 0.000 0.440 244 E N -0.019 120.063 120.200 -0.198 0.000 2.072 244 E HA -0.172 4.189 4.350 0.019 0.000 0.190 244 E C 1.696 178.237 176.600 -0.097 0.000 0.982 244 E CA 0.871 57.226 56.400 -0.076 0.000 0.803 244 E CB -0.143 29.606 29.700 0.081 0.000 0.755 244 E HN 0.202 nan 8.360 nan 0.000 0.453 245 F N 1.476 121.162 119.950 -0.440 0.000 2.126 245 F HA -0.221 4.317 4.527 0.018 0.000 0.299 245 F C 2.202 177.759 175.800 -0.405 0.000 1.096 245 F CA 1.283 58.806 58.000 -0.794 0.000 1.255 245 F CB 0.020 38.526 39.000 -0.823 0.000 0.997 245 F HN -0.051 nan 8.300 nan 0.000 0.479 246 M N 0.039 119.466 119.600 -0.289 0.000 2.132 246 M HA -0.180 4.311 4.480 0.019 0.000 0.263 246 M C 2.255 178.395 176.300 -0.267 0.000 1.065 246 M CA 1.655 56.784 55.300 -0.285 0.000 1.122 246 M CB -1.370 31.115 32.600 -0.193 0.000 1.365 246 M HN 0.344 nan 8.290 nan 0.000 0.411 247 E N 0.137 120.214 120.200 -0.205 0.000 2.072 247 E HA -0.054 4.307 4.350 0.019 0.000 0.191 247 E C 0.125 176.641 176.600 -0.140 0.000 0.985 247 E CA 1.175 57.490 56.400 -0.142 0.000 0.801 247 E CB 0.230 29.871 29.700 -0.098 0.000 0.750 247 E HN 0.345 nan 8.360 nan 0.000 0.452 248 A N 1.337 124.062 122.820 -0.159 0.000 3.216 248 A HA 0.364 4.695 4.320 0.019 0.000 0.321 248 A C -2.640 174.835 177.584 -0.182 0.000 1.042 248 A CA -1.245 50.730 52.037 -0.103 0.000 0.838 248 A CB 0.650 19.665 19.000 0.025 0.000 1.136 248 A HN 0.014 nan 8.150 nan 0.000 0.483 249 P HA 0.036 nan 4.420 nan 0.000 0.252 249 P C 0.083 177.269 177.300 -0.189 0.000 1.183 249 P CA 1.120 63.760 63.100 -0.765 0.000 0.973 249 P CB 0.391 31.701 31.700 -0.650 0.000 0.990 250 S N 2.654 118.469 115.700 0.192 0.000 2.607 250 S HA 0.374 4.855 4.470 0.019 0.000 0.303 250 S C 0.632 175.635 174.600 0.670 0.000 1.086 250 S CA -0.696 57.772 58.200 0.446 0.000 0.995 250 S CB 0.826 64.312 63.200 0.476 0.000 1.084 250 S HN 0.230 nan 8.310 nan 0.000 0.507 251 L N 4.202 125.683 121.223 0.430 0.000 2.492 251 L HA 0.384 4.735 4.340 0.019 0.000 0.223 251 L C 2.019 179.151 176.870 0.437 0.000 1.132 251 L CA 1.681 56.784 54.840 0.438 0.000 0.850 251 L CB -0.850 41.335 42.059 0.210 0.000 0.966 251 L HN 0.892 nan 8.230 nan 0.000 0.454 252 G N -1.225 107.763 108.800 0.315 0.000 2.509 252 G HA2 -0.254 3.717 3.960 0.019 0.000 0.218 252 G HA3 -0.254 3.717 3.960 0.019 0.000 0.218 252 G C 1.207 176.146 174.900 0.064 0.000 1.124 252 G CA 0.382 45.554 45.100 0.121 0.000 0.776 252 G HN 0.422 nan 8.290 nan 0.000 0.547 253 F N -0.587 119.495 119.950 0.218 0.000 2.604 253 F HA 0.242 4.780 4.527 0.018 0.000 0.298 253 F C 1.431 177.080 175.800 -0.252 0.000 1.131 253 F CA 0.412 58.418 58.000 0.010 0.000 1.457 253 F CB 0.068 39.194 39.000 0.210 0.000 1.095 253 F HN 0.098 nan 8.300 nan 0.000 0.574 254 F N -0.532 119.553 119.950 0.226 0.000 2.682 254 F HA 0.224 4.762 4.527 0.019 0.000 0.308 254 F C 0.660 176.484 175.800 0.041 0.000 1.093 254 F CA -0.346 57.720 58.000 0.111 0.000 1.244 254 F CB -0.110 38.939 39.000 0.082 0.000 1.052 254 F HN -0.396 nan 8.300 nan 0.000 0.573 255 K N 1.614 122.118 120.400 0.174 0.000 2.183 255 K HA 0.335 4.666 4.320 0.019 0.000 0.274 255 K C -2.553 174.062 176.600 0.025 0.000 1.009 255 K CA -1.826 54.516 56.287 0.091 0.000 0.888 255 K CB 0.849 33.392 32.500 0.073 0.000 1.078 255 K HN -0.225 nan 8.250 nan 0.000 0.459 256 P HA -0.019 nan 4.420 nan 0.000 0.268 256 P C -0.540 176.752 177.300 -0.014 0.000 1.204 256 P CA -0.106 62.994 63.100 -0.000 0.000 0.768 256 P CB 0.533 32.243 31.700 0.017 0.000 0.842 263 E N 7.222 127.409 120.200 -0.022 0.000 2.417 263 E HA 0.144 4.505 4.350 0.019 0.000 0.261 263 E C -1.824 174.748 176.600 -0.045 0.000 1.000 263 E CA -1.448 54.934 56.400 -0.030 0.000 0.919 263 E CB 1.003 30.680 29.700 -0.037 0.000 0.955 263 E HN 0.334 nan 8.360 nan 0.000 0.455 264 P HA -0.118 nan 4.420 nan 0.000 0.229 264 P C 0.918 178.122 177.300 -0.159 0.000 1.160 264 P CA 0.790 63.861 63.100 -0.048 0.000 0.777 264 P CB 0.609 32.320 31.700 0.018 0.000 0.814 265 E N 0.768 120.895 120.200 -0.123 0.000 2.170 265 E HA -0.104 4.257 4.350 0.019 0.000 0.191 265 E C 2.336 178.835 176.600 -0.169 0.000 0.981 265 E CA 0.645 56.955 56.400 -0.149 0.000 0.830 265 E CB -0.603 29.048 29.700 -0.083 0.000 0.775 265 E HN -0.001 nan 8.360 nan 0.000 0.470 266 R N -0.120 120.302 120.500 -0.129 0.000 2.073 266 R HA -0.079 4.272 4.340 0.019 0.000 0.229 266 R C 2.214 178.424 176.300 -0.150 0.000 1.120 266 R CA 1.248 57.282 56.100 -0.110 0.000 0.967 266 R CB -0.409 29.849 30.300 -0.070 0.000 0.862 266 R HN 0.330 nan 8.270 nan 0.000 0.436 267 L N 1.616 122.729 121.223 -0.184 0.000 2.127 267 L HA -0.178 4.173 4.340 0.019 0.000 0.211 267 L C 2.467 179.096 176.870 -0.402 0.000 1.089 267 L CA 1.765 56.479 54.840 -0.209 0.000 0.757 267 L CB -0.502 41.468 42.059 -0.148 0.000 0.899 267 L HN 0.140 nan 8.230 nan 0.000 0.434 268 R N -0.520 119.597 120.500 -0.639 0.000 2.075 268 R HA -0.164 4.187 4.340 0.019 0.000 0.232 268 R C 2.310 178.450 176.300 -0.267 0.000 1.126 268 R CA 1.611 57.291 56.100 -0.700 0.000 0.963 268 R CB -0.103 29.832 30.300 -0.608 0.000 0.858 268 R HN 0.363 nan 8.270 nan 0.000 0.435 269 K N 0.203 120.491 120.400 -0.186 0.000 2.057 269 K HA -0.117 4.214 4.320 0.019 0.000 0.207 269 K C 2.110 178.673 176.600 -0.061 0.000 1.049 269 K CA 1.611 57.841 56.287 -0.095 0.000 0.931 269 K CB -0.143 32.311 32.500 -0.077 0.000 0.714 269 K HN 0.222 nan 8.250 nan 0.000 0.440 270 I N 0.592 121.122 120.570 -0.068 0.000 2.179 270 I HA -0.288 3.894 4.170 0.019 0.000 0.242 270 I C 2.177 178.295 176.117 0.002 0.000 1.088 270 I CA 1.135 62.418 61.300 -0.029 0.000 1.357 270 I CB -0.268 37.716 38.000 -0.027 0.000 1.051 270 I HN -0.056 nan 8.210 nan 0.000 0.409 271 V N 0.706 120.629 119.914 0.014 0.000 2.407 271 V HA -0.289 3.842 4.120 0.019 0.000 0.248 271 V C 2.473 178.608 176.094 0.069 0.000 1.055 271 V CA 2.068 64.416 62.300 0.080 0.000 1.049 271 V CB -0.697 31.243 31.823 0.196 0.000 0.662 271 V HN 0.515 nan 8.190 nan 0.000 0.455 272 E N 0.359 120.581 120.200 0.037 0.000 2.106 272 E HA -0.254 4.108 4.350 0.019 0.000 0.192 272 E C 2.102 178.720 176.600 0.029 0.000 0.984 272 E CA 1.544 57.965 56.400 0.036 0.000 0.806 272 E CB -0.038 29.669 29.700 0.011 0.000 0.750 272 E HN 0.742 nan 8.360 nan 0.000 0.458 273 E N 0.004 120.215 120.200 0.018 0.000 2.152 273 E HA -0.110 4.251 4.350 0.019 0.000 0.192 273 E C 2.211 178.826 176.600 0.025 0.000 0.983 273 E CA 0.575 56.985 56.400 0.016 0.000 0.818 273 E CB 0.036 29.740 29.700 0.006 0.000 0.758 273 E HN 0.214 nan 8.360 nan 0.000 0.467 274 R N -0.216 120.303 120.500 0.033 0.000 2.148 274 R HA 0.013 4.364 4.340 0.019 0.000 0.223 274 R C 1.475 177.803 176.300 0.047 0.000 1.088 274 R CA 0.688 56.812 56.100 0.039 0.000 0.985 274 R CB -0.027 30.301 30.300 0.046 0.000 0.880 274 R HN 0.257 nan 8.270 nan 0.000 0.451 275 G N 1.583 110.415 108.800 0.053 0.000 2.153 275 G HA2 -0.316 3.655 3.960 0.019 0.000 0.252 275 G HA3 -0.316 3.655 3.960 0.019 0.000 0.252 275 G C 0.335 175.277 174.900 0.071 0.000 0.994 275 G CA 0.746 45.881 45.100 0.058 0.000 0.698 275 G HN 0.484 nan 8.290 nan 0.000 0.521 276 T N -2.064 112.538 114.554 0.080 0.000 2.862 276 T HA 0.757 5.118 4.350 0.019 0.000 0.276 276 T C 0.399 175.167 174.700 0.114 0.000 0.974 276 T CA 0.125 62.280 62.100 0.092 0.000 0.966 276 T CB 2.151 71.070 68.868 0.086 0.000 1.072 276 T HN 1.612 nan 8.240 nan 0.000 0.538 277 A N 1.071 123.970 122.820 0.132 0.000 2.280 277 A HA 0.620 4.951 4.320 0.019 0.000 0.320 277 A C -0.456 177.236 177.584 0.180 0.000 1.366 277 A CA -0.739 51.406 52.037 0.180 0.000 0.938 277 A CB -0.041 19.086 19.000 0.211 0.000 1.157 277 A HN 0.724 nan 8.150 nan 0.000 0.536 278 V N 4.282 124.295 119.914 0.166 0.000 2.378 278 V HA 0.689 4.820 4.120 0.019 0.000 0.288 278 V C -0.535 175.637 176.094 0.131 0.000 1.016 278 V CA -0.306 62.035 62.300 0.068 0.000 0.840 278 V CB 0.134 31.991 31.823 0.058 0.000 0.994 278 V HN 0.833 nan 8.190 nan 0.000 0.431 279 F N 2.490 122.483 119.950 0.071 0.000 2.715 279 F HA 1.028 5.566 4.527 0.017 0.000 0.318 279 F C -0.375 175.511 175.800 0.144 0.000 1.141 279 F CA -1.331 56.708 58.000 0.064 0.000 0.950 279 F CB 1.669 40.705 39.000 0.061 0.000 1.374 279 F HN 0.586 nan 8.300 nan 0.000 0.477 280 A N 0.688 123.759 122.820 0.418 0.000 2.475 280 A HA 0.766 5.097 4.320 0.019 0.000 0.301 280 A C -1.922 175.935 177.584 0.456 0.000 1.059 280 A CA -0.902 51.352 52.037 0.361 0.000 0.710 280 A CB 1.725 20.866 19.000 0.235 0.000 1.288 280 A HN 0.874 nan 8.150 nan 0.000 0.408 281 V N 2.175 122.367 119.914 0.464 0.000 2.347 281 V HA 0.414 4.545 4.120 0.019 0.000 0.280 281 V C 0.185 176.493 176.094 0.357 0.000 1.021 281 V CA -0.419 62.132 62.300 0.418 0.000 0.847 281 V CB 1.038 33.097 31.823 0.393 0.000 0.990 281 V HN 0.865 nan 8.190 nan 0.000 0.444 282 K N 5.935 126.478 120.400 0.237 0.000 2.206 282 K HA 0.760 5.091 4.320 0.019 0.000 0.264 282 K C -1.159 175.482 176.600 0.069 0.000 0.967 282 K CA -0.454 55.811 56.287 -0.037 0.000 0.844 282 K CB 1.301 33.712 32.500 -0.149 0.000 1.099 282 K HN 0.602 nan 8.250 nan 0.000 0.441 283 F N -0.563 119.322 119.950 -0.108 0.000 2.686 283 F HA 0.500 5.038 4.527 0.018 0.000 0.311 283 F C -0.839 175.132 175.800 0.285 0.000 1.128 283 F CA -1.480 56.527 58.000 0.012 0.000 0.946 283 F CB 0.874 39.849 39.000 -0.043 0.000 1.336 283 F HN 0.256 nan 8.300 nan 0.000 0.457 284 R N 1.703 122.510 120.500 0.513 0.000 2.491 284 R HA 0.181 4.532 4.340 0.019 0.000 0.283 284 R C -0.303 176.014 176.300 0.028 0.000 1.072 284 R CA -0.639 55.569 56.100 0.181 0.000 1.048 284 R CB 0.863 31.258 30.300 0.158 0.000 0.983 284 R HN 0.710 nan 8.270 nan 0.000 0.450 285 K N 4.610 124.903 120.400 -0.179 0.000 2.379 285 K HA 0.134 4.465 4.320 0.019 0.000 0.284 285 K C -2.172 174.396 176.600 -0.053 0.000 1.044 285 K CA -1.368 54.835 56.287 -0.139 0.000 0.974 285 K CB 0.576 32.961 32.500 -0.191 0.000 0.962 285 K HN 0.197 nan 8.250 nan 0.000 0.474 286 P HA -0.011 nan 4.420 nan 0.000 0.268 286 P C -1.133 176.151 177.300 -0.026 0.000 1.205 286 P CA -0.148 62.955 63.100 0.005 0.000 0.771 286 P CB 0.548 32.262 31.700 0.023 0.000 0.858 287 D N 3.612 123.994 120.400 -0.030 0.000 2.508 287 D HA 0.227 4.878 4.640 0.019 0.000 0.224 287 D C -0.287 175.994 176.300 -0.031 0.000 1.171 287 D CA -0.069 53.909 54.000 -0.037 0.000 1.006 287 D CB -0.985 39.790 40.800 -0.042 0.000 1.073 287 D HN 0.260 nan 8.370 nan 0.000 0.513 288 I N -1.403 119.153 120.570 -0.022 0.000 3.102 288 I HA 0.485 4.667 4.170 0.019 0.000 0.310 288 I C -0.519 175.603 176.117 0.008 0.000 1.246 288 I CA -1.432 59.859 61.300 -0.015 0.000 0.979 288 I CB 1.476 39.470 38.000 -0.010 0.000 1.267 288 I HN -0.283 nan 8.210 nan 0.000 0.451 289 V N 2.868 122.793 119.914 0.018 0.000 2.788 289 V HA -0.067 4.064 4.120 0.019 0.000 0.307 289 V C 0.990 177.154 176.094 0.117 0.000 1.069 289 V CA 0.620 62.956 62.300 0.060 0.000 1.173 289 V CB 0.316 32.178 31.823 0.065 0.000 0.925 289 V HN 0.845 nan 8.190 nan 0.000 0.492 290 D N 1.803 122.304 120.400 0.168 0.000 2.158 290 D HA -0.151 4.500 4.640 0.019 0.000 0.197 290 D C 1.653 178.156 176.300 0.339 0.000 0.995 290 D CA 1.548 55.733 54.000 0.308 0.000 0.846 290 D CB -0.059 40.895 40.800 0.257 0.000 0.941 290 D HN 0.689 nan 8.370 nan 0.000 0.456 291 D N -0.117 120.426 120.400 0.239 0.000 2.310 291 D HA -0.075 4.576 4.640 0.019 0.000 0.212 291 D C 1.338 177.771 176.300 0.221 0.000 0.965 291 D CA 0.533 54.700 54.000 0.279 0.000 0.879 291 D CB 0.094 41.042 40.800 0.247 0.000 0.921 291 D HN 0.217 nan 8.370 nan 0.000 0.510 292 N N 0.234 119.019 118.700 0.142 0.000 2.482 292 N HA -0.009 4.742 4.740 0.019 0.000 0.179 292 N C 1.832 177.351 175.510 0.015 0.000 1.039 292 N CA -0.070 53.016 53.050 0.060 0.000 0.884 292 N CB -0.012 38.500 38.487 0.042 0.000 1.113 292 N HN 0.099 nan 8.380 nan 0.000 0.440 293 L N 0.686 121.929 121.223 0.034 0.000 1.994 293 L HA -0.111 4.240 4.340 0.019 0.000 0.208 293 L C 1.824 178.583 176.870 -0.186 0.000 1.071 293 L CA 1.737 56.531 54.840 -0.078 0.000 0.745 293 L CB -0.902 41.085 42.059 -0.120 0.000 0.892 293 L HN 0.077 nan 8.230 nan 0.000 0.431 294 Y N -0.123 120.130 120.300 -0.079 0.000 2.165 294 Y HA -0.146 4.415 4.550 0.018 0.000 0.286 294 Y C -0.305 175.463 175.900 -0.219 0.000 1.155 294 Y CA 1.963 59.980 58.100 -0.137 0.000 1.164 294 Y CB -2.042 36.440 38.460 0.036 0.000 0.978 294 Y HN 0.301 nan 8.280 nan 0.000 0.513 295 P HA -0.148 nan 4.420 nan 0.000 0.222 295 P C 1.042 178.234 177.300 -0.181 0.000 1.147 295 P CA 1.656 64.607 63.100 -0.248 0.000 0.790 295 P CB -0.004 31.424 31.700 -0.452 0.000 0.780 296 Q N -1.012 118.682 119.800 -0.176 0.000 2.096 296 Q HA -0.004 4.347 4.340 0.019 0.000 0.197 296 Q C 2.063 177.947 176.000 -0.194 0.000 0.964 296 Q CA 0.954 56.664 55.803 -0.156 0.000 0.838 296 Q CB -0.491 28.172 28.738 -0.125 0.000 0.906 296 Q HN 0.284 nan 8.270 nan 0.000 0.444 297 L N 0.579 121.597 121.223 -0.342 0.000 2.141 297 L HA -0.172 4.179 4.340 0.019 0.000 0.209 297 L C 2.030 178.611 176.870 -0.482 0.000 1.094 297 L CA 1.091 55.624 54.840 -0.512 0.000 0.763 297 L CB -0.309 41.133 42.059 -1.029 0.000 0.908 297 L HN 0.268 nan 8.230 nan 0.000 0.437 298 E N -0.204 119.779 120.200 -0.362 0.000 2.106 298 E HA -0.217 4.144 4.350 0.019 0.000 0.192 298 E C 2.287 178.911 176.600 0.040 0.000 0.984 298 E CA 0.724 57.129 56.400 0.008 0.000 0.806 298 E CB 0.003 29.760 29.700 0.095 0.000 0.750 298 E HN 0.318 nan 8.360 nan 0.000 0.458 299 R N 0.693 121.180 120.500 -0.021 0.000 2.066 299 R HA -0.092 4.259 4.340 0.019 0.000 0.232 299 R C 2.308 178.640 176.300 0.053 0.000 1.131 299 R CA 1.221 57.329 56.100 0.013 0.000 0.955 299 R CB -0.212 30.071 30.300 -0.027 0.000 0.851 299 R HN 0.122 nan 8.270 nan 0.000 0.432 300 A N 0.137 122.966 122.820 0.016 0.000 1.883 300 A HA -0.207 4.124 4.320 0.019 0.000 0.217 300 A C 2.216 179.916 177.584 0.194 0.000 1.186 300 A CA 2.100 54.171 52.037 0.056 0.000 0.624 300 A CB -0.910 18.076 19.000 -0.023 0.000 0.822 300 A HN 0.479 nan 8.150 nan 0.000 0.444 301 S N -1.007 114.820 115.700 0.211 0.000 2.368 301 S HA -0.201 4.280 4.470 0.019 0.000 0.225 301 S C 2.246 177.087 174.600 0.402 0.000 1.030 301 S CA 1.581 59.991 58.200 0.350 0.000 0.999 301 S CB -0.365 63.025 63.200 0.316 0.000 0.844 301 S HN 0.620 nan 8.310 nan 0.000 0.459 302 R N 0.347 121.003 120.500 0.260 0.000 2.075 302 R HA -0.004 4.347 4.340 0.019 0.000 0.232 302 R C 2.177 178.641 176.300 0.273 0.000 1.126 302 R CA 1.101 57.342 56.100 0.236 0.000 0.963 302 R CB -0.158 30.225 30.300 0.138 0.000 0.858 302 R HN 0.183 nan 8.270 nan 0.000 0.435 303 K N 0.688 121.224 120.400 0.226 0.000 2.057 303 K HA -0.110 4.221 4.320 0.019 0.000 0.207 303 K C 2.048 178.740 176.600 0.153 0.000 1.049 303 K CA 1.262 57.676 56.287 0.211 0.000 0.931 303 K CB -0.209 32.431 32.500 0.233 0.000 0.714 303 K HN 0.323 nan 8.250 nan 0.000 0.440 304 I N -0.333 120.356 120.570 0.199 0.000 2.353 304 I HA -0.216 3.965 4.170 0.019 0.000 0.248 304 I C 2.213 178.326 176.117 -0.008 0.000 1.119 304 I CA 0.614 61.911 61.300 -0.005 0.000 1.417 304 I CB -0.221 37.786 38.000 0.012 0.000 1.078 304 I HN -0.032 nan 8.210 nan 0.000 0.421 305 F N 2.075 122.089 119.950 0.108 0.000 2.171 305 F HA -0.218 4.318 4.527 0.014 0.000 0.300 305 F C 2.381 178.209 175.800 0.047 0.000 1.090 305 F CA 1.753 59.838 58.000 0.141 0.000 1.293 305 F CB -0.073 39.092 39.000 0.274 0.000 1.013 305 F HN 0.036 nan 8.300 nan 0.000 0.486 306 E N -0.597 119.745 120.200 0.237 0.000 2.152 306 E HA -0.207 4.154 4.350 0.019 0.000 0.192 306 E C 2.020 178.584 176.600 -0.060 0.000 0.983 306 E CA 1.207 57.672 56.400 0.108 0.000 0.818 306 E CB -0.484 29.304 29.700 0.147 0.000 0.758 306 E HN 0.538 nan 8.360 nan 0.000 0.467 307 F N 1.703 121.484 119.950 -0.282 0.000 2.102 307 F HA -0.159 4.380 4.527 0.021 0.000 0.298 307 F C 1.852 177.495 175.800 -0.263 0.000 1.105 307 F CA 1.278 59.026 58.000 -0.419 0.000 1.239 307 F CB -0.185 38.245 39.000 -0.949 0.000 0.991 307 F HN -0.108 nan 8.300 nan 0.000 0.474 308 L N 0.630 121.603 121.223 -0.417 0.000 2.131 308 L HA -0.195 4.156 4.340 0.019 0.000 0.210 308 L C 2.636 179.315 176.870 -0.318 0.000 1.092 308 L CA 1.798 56.423 54.840 -0.358 0.000 0.759 308 L CB -0.955 40.940 42.059 -0.274 0.000 0.903 308 L HN 0.404 nan 8.230 nan 0.000 0.435 309 E N 1.408 121.394 120.200 -0.358 0.000 2.046 309 E HA -0.249 4.112 4.350 0.019 0.000 0.190 309 E C 2.131 178.591 176.600 -0.234 0.000 0.982 309 E CA 1.010 57.247 56.400 -0.272 0.000 0.800 309 E CB -0.298 29.278 29.700 -0.207 0.000 0.756 309 E HN 0.565 nan 8.360 nan 0.000 0.449 310 R N 0.429 120.784 120.500 -0.241 0.000 2.235 310 R HA 0.024 4.375 4.340 0.019 0.000 0.213 310 R C 1.131 177.249 176.300 -0.303 0.000 1.059 310 R CA 0.939 56.910 56.100 -0.215 0.000 0.997 310 R CB -0.005 30.209 30.300 -0.144 0.000 0.884 310 R HN 0.049 nan 8.270 nan 0.000 0.462 311 E N 1.240 121.181 120.200 -0.431 0.000 2.465 311 E HA 0.026 4.387 4.350 0.019 0.000 0.191 311 E C -0.459 175.747 176.600 -0.658 0.000 1.053 311 E CA -0.034 56.077 56.400 -0.482 0.000 0.869 311 E CB -0.112 29.326 29.700 -0.438 0.000 0.977 311 E HN 0.439 nan 8.360 nan 0.000 0.483 312 N N -0.710 117.710 118.700 -0.466 0.000 2.741 312 N HA -0.205 4.546 4.740 0.019 0.000 0.250 312 N C -0.013 175.227 175.510 -0.451 0.000 1.115 312 N CA 0.325 53.128 53.050 -0.412 0.000 0.724 312 N CB -1.621 36.641 38.487 -0.377 0.000 1.090 312 N HN 0.094 nan 8.380 nan 0.000 0.558 313 F N 0.344 120.198 119.950 -0.160 0.000 2.797 313 F HA 0.298 4.837 4.527 0.020 0.000 0.302 313 F C 1.090 176.835 175.800 -0.091 0.000 1.130 313 F CA 0.213 58.150 58.000 -0.105 0.000 1.387 313 F CB -0.057 38.876 39.000 -0.111 0.000 1.107 313 F HN 0.097 nan 8.300 nan 0.000 0.577 314 M N 0.111 119.704 119.600 -0.012 0.000 2.573 314 M HA -0.180 4.311 4.480 0.019 0.000 0.184 314 M C -2.540 173.750 176.300 -0.017 0.000 0.953 314 M CA -0.315 54.970 55.300 -0.025 0.000 0.592 314 M CB -1.740 30.862 32.600 0.004 0.000 1.151 314 M HN -0.159 nan 8.290 nan 0.000 0.850 315 P HA 0.125 nan 4.420 nan 0.000 0.268 315 P C 0.319 177.662 177.300 0.072 0.000 1.204 315 P CA 0.160 63.164 63.100 -0.159 0.000 0.768 315 P CB 0.735 31.951 31.700 -0.808 0.000 0.842 316 L N 2.481 123.817 121.223 0.187 0.000 2.194 316 L HA 0.210 4.561 4.340 0.019 0.000 0.197 316 L C 1.256 178.323 176.870 0.328 0.000 1.106 316 L CA 0.985 55.953 54.840 0.213 0.000 0.785 316 L CB -0.140 41.995 42.059 0.126 0.000 0.960 316 L HN 0.341 nan 8.230 nan 0.000 0.465 317 R N -1.240 119.435 120.500 0.290 0.000 2.817 317 R HA 0.500 4.851 4.340 0.019 0.000 0.268 317 R C -1.198 175.209 176.300 0.179 0.000 1.027 317 R CA -0.486 55.729 56.100 0.191 0.000 0.928 317 R CB 2.202 32.520 30.300 0.031 0.000 1.228 317 R HN 0.188 nan 8.270 nan 0.000 0.469 318 S N -0.308 115.382 115.700 -0.016 0.000 2.632 318 S HA 0.960 5.442 4.470 0.019 0.000 0.289 318 S C -1.011 173.442 174.600 -0.245 0.000 1.115 318 S CA -0.608 57.491 58.200 -0.168 0.000 0.889 318 S CB 2.510 65.677 63.200 -0.055 0.000 1.116 318 S HN 0.828 nan 8.310 nan 0.000 0.486 319 A N 0.468 123.097 122.820 -0.319 0.000 2.536 319 A HA 0.899 5.230 4.320 0.019 0.000 0.293 319 A C -1.859 175.618 177.584 -0.178 0.000 1.119 319 A CA -0.860 50.983 52.037 -0.325 0.000 0.654 319 A CB 0.702 19.537 19.000 -0.275 0.000 1.291 319 A HN 1.932 nan 8.150 nan 0.000 0.439 320 F N -1.666 118.245 119.950 -0.064 0.000 2.665 320 F HA 0.859 5.397 4.527 0.017 0.000 0.308 320 F C -1.013 174.808 175.800 0.035 0.000 1.112 320 F CA -1.049 56.942 58.000 -0.016 0.000 0.972 320 F CB 1.488 40.487 39.000 -0.001 0.000 1.295 320 F HN 0.509 nan 8.300 nan 0.000 0.440 321 K N 2.018 122.623 120.400 0.341 0.000 2.422 321 K HA 0.846 5.177 4.320 0.019 0.000 0.251 321 K C -1.731 175.031 176.600 0.269 0.000 0.933 321 K CA -0.784 55.663 56.287 0.267 0.000 0.798 321 K CB 2.114 34.692 32.500 0.130 0.000 1.238 321 K HN 1.108 nan 8.250 nan 0.000 0.428 322 A N 2.807 125.748 122.820 0.201 0.000 2.483 322 A HA 0.402 4.733 4.320 0.019 0.000 0.308 322 A C 0.053 177.712 177.584 0.124 0.000 1.291 322 A CA -0.520 51.569 52.037 0.086 0.000 0.774 322 A CB 0.256 19.210 19.000 -0.076 0.000 1.134 322 A HN 0.752 nan 8.150 nan 0.000 0.471 323 S N 1.362 117.156 115.700 0.158 0.000 2.598 323 S HA 0.298 4.779 4.470 0.019 0.000 0.267 323 S C 0.698 175.331 174.600 0.054 0.000 1.189 323 S CA 0.030 58.311 58.200 0.135 0.000 1.010 323 S CB 0.381 63.705 63.200 0.207 0.000 1.084 323 S HN 0.602 nan 8.310 nan 0.000 0.541 324 E N 0.581 120.800 120.200 0.032 0.000 2.285 324 E HA -0.056 4.305 4.350 0.019 0.000 0.194 324 E C 1.718 178.251 176.600 -0.113 0.000 0.997 324 E CA 0.904 57.290 56.400 -0.024 0.000 0.845 324 E CB 0.004 29.698 29.700 -0.010 0.000 0.782 324 E HN 0.740 nan 8.360 nan 0.000 0.491 325 E N -0.251 119.858 120.200 -0.151 0.000 2.057 325 E HA 0.065 4.426 4.350 0.019 0.000 0.191 325 E C 0.228 176.368 176.600 -0.766 0.000 0.959 325 E CA 0.486 56.606 56.400 -0.466 0.000 0.828 325 E CB 0.092 29.555 29.700 -0.395 0.000 0.800 325 E HN -0.028 nan 8.360 nan 0.000 0.460 326 F N -0.053 119.836 119.950 -0.101 0.000 2.631 326 F HA 0.519 5.057 4.527 0.018 0.000 0.350 326 F C -0.180 175.358 175.800 -0.436 0.000 1.080 326 F CA -1.288 56.521 58.000 -0.318 0.000 1.026 326 F CB 1.219 39.937 39.000 -0.470 0.000 1.347 326 F HN 0.016 nan 8.300 nan 0.000 0.501 327 C N 0.194 119.109 119.300 -0.642 0.000 2.634 327 C HA 0.721 5.192 4.460 0.019 0.000 0.313 327 C C -1.451 173.022 174.990 -0.861 0.000 1.198 327 C CA -1.092 57.503 59.018 -0.705 0.000 1.605 327 C CB 1.080 28.168 27.740 -1.086 0.000 2.196 327 C HN 0.592 nan 8.230 nan 0.000 0.486 328 Y N 1.570 121.764 120.300 -0.176 0.000 2.421 328 Y HA 0.658 5.219 4.550 0.018 0.000 0.339 328 Y C -0.254 175.698 175.900 0.087 0.000 0.996 328 Y CA -0.825 57.264 58.100 -0.020 0.000 1.046 328 Y CB 0.916 39.374 38.460 -0.002 0.000 1.226 328 Y HN 0.362 nan 8.280 nan 0.000 0.445 329 L N 5.134 126.532 121.223 0.291 0.000 2.298 329 L HA 0.561 4.912 4.340 0.019 0.000 0.284 329 L C -0.862 175.949 176.870 -0.098 0.000 1.013 329 L CA -0.577 54.356 54.840 0.155 0.000 0.824 329 L CB 1.071 43.328 42.059 0.331 0.000 1.221 329 L HN 0.487 nan 8.230 nan 0.000 0.418 330 L N 3.397 124.386 121.223 -0.389 0.000 2.343 330 L HA 0.623 4.974 4.340 0.019 0.000 0.275 330 L C -0.885 175.399 176.870 -0.978 0.000 1.056 330 L CA -0.359 54.202 54.840 -0.466 0.000 0.804 330 L CB 1.251 43.160 42.059 -0.250 0.000 1.203 330 L HN 0.340 nan 8.230 nan 0.000 0.440 331 F N 0.179 119.920 119.950 -0.348 0.000 2.613 331 F HA 0.494 5.031 4.527 0.017 0.000 0.310 331 F C -0.322 175.211 175.800 -0.445 0.000 1.085 331 F CA -0.729 57.003 58.000 -0.447 0.000 0.945 331 F CB 2.105 40.614 39.000 -0.817 0.000 1.298 331 F HN 0.372 nan 8.300 nan 0.000 0.455 332 E N 1.610 121.803 120.200 -0.012 0.000 2.263 332 E HA 0.689 5.051 4.350 0.019 0.000 0.268 332 E C -1.927 174.718 176.600 0.076 0.000 0.884 332 E CA -0.383 56.025 56.400 0.014 0.000 0.766 332 E CB 1.612 31.335 29.700 0.038 0.000 1.196 332 E HN 0.747 nan 8.360 nan 0.000 0.416 333 C N 3.166 122.523 119.300 0.094 0.000 2.707 333 C HA 0.297 4.768 4.460 0.019 0.000 0.313 333 C C 1.159 176.217 174.990 0.113 0.000 1.209 333 C CA -0.551 58.534 59.018 0.112 0.000 1.635 333 C CB 1.872 29.707 27.740 0.158 0.000 2.206 333 C HN 0.882 nan 8.230 nan 0.000 0.485 334 Q N 0.599 120.458 119.800 0.099 0.000 2.245 334 Q HA 0.096 4.447 4.340 0.019 0.000 0.201 334 Q C 0.067 176.128 176.000 0.101 0.000 0.955 334 Q CA 0.880 56.735 55.803 0.086 0.000 0.870 334 Q CB 0.178 28.954 28.738 0.063 0.000 0.945 334 Q HN 0.576 nan 8.270 nan 0.000 0.461 335 I N 1.670 122.324 120.570 0.139 0.000 2.297 335 I HA 0.096 4.277 4.170 0.019 0.000 0.291 335 I C 0.692 176.937 176.117 0.214 0.000 1.033 335 I CA 0.135 61.538 61.300 0.172 0.000 1.253 335 I CB 1.304 39.422 38.000 0.198 0.000 1.396 335 I HN 0.052 nan 8.210 nan 0.000 0.476 336 K N 3.838 124.332 120.400 0.156 0.000 2.356 336 K HA 0.124 4.455 4.320 0.019 0.000 0.195 336 K C 0.358 177.042 176.600 0.139 0.000 1.037 336 K CA 0.429 56.795 56.287 0.132 0.000 1.014 336 K CB 0.703 33.264 32.500 0.102 0.000 0.815 336 K HN 0.598 nan 8.250 nan 0.000 0.507 337 E N 0.727 121.029 120.200 0.170 0.000 2.481 337 E HA 0.254 4.615 4.350 0.019 0.000 0.301 337 E C -1.887 174.807 176.600 0.156 0.000 0.948 337 E CA -0.365 56.140 56.400 0.174 0.000 0.804 337 E CB 1.321 31.088 29.700 0.111 0.000 1.265 337 E HN 0.020 nan 8.360 nan 0.000 0.406 338 I N 2.630 123.306 120.570 0.177 0.000 2.910 338 I HA 0.471 4.653 4.170 0.019 0.000 0.310 338 I C 0.080 176.242 176.117 0.074 0.000 1.043 338 I CA -0.592 60.755 61.300 0.078 0.000 1.053 338 I CB 1.799 39.780 38.000 -0.032 0.000 1.242 338 I HN 0.735 nan 8.210 nan 0.000 0.452 339 S N 4.293 120.017 115.700 0.041 0.000 2.584 339 S HA 0.129 4.610 4.470 0.019 0.000 0.270 339 S C 0.935 175.577 174.600 0.069 0.000 1.346 339 S CA -0.194 58.029 58.200 0.039 0.000 1.018 339 S CB 1.238 64.441 63.200 0.006 0.000 0.899 339 S HN 0.796 nan 8.310 nan 0.000 0.542 340 R N 0.789 121.328 120.500 0.064 0.000 2.090 340 R HA 0.052 4.403 4.340 0.019 0.000 0.228 340 R C 0.807 177.184 176.300 0.129 0.000 1.110 340 R CA 1.217 57.373 56.100 0.093 0.000 0.973 340 R CB -0.743 29.603 30.300 0.077 0.000 0.869 340 R HN 0.763 nan 8.270 nan 0.000 0.440 341 V N -0.871 119.075 119.914 0.053 0.000 2.904 341 V HA 0.596 4.727 4.120 0.019 0.000 0.305 341 V C -0.340 175.860 176.094 0.176 0.000 1.067 341 V CA -0.848 61.460 62.300 0.012 0.000 1.044 341 V CB 1.065 32.748 31.823 -0.234 0.000 1.050 341 V HN 0.237 nan 8.190 nan 0.000 0.475 342 F N 0.458 120.477 119.950 0.115 0.000 2.741 342 F HA 0.824 5.362 4.527 0.018 0.000 0.313 342 F C -0.710 175.270 175.800 0.300 0.000 1.153 342 F CA -1.578 56.511 58.000 0.148 0.000 0.931 342 F CB 1.603 40.642 39.000 0.065 0.000 1.335 342 F HN 0.755 nan 8.300 nan 0.000 0.460 343 R N 1.670 122.443 120.500 0.455 0.000 2.387 343 R HA 0.619 4.970 4.340 0.019 0.000 0.314 343 R C -1.030 175.559 176.300 0.481 0.000 0.958 343 R CA -0.863 55.457 56.100 0.366 0.000 0.846 343 R CB 2.201 32.695 30.300 0.324 0.000 1.147 343 R HN 0.910 nan 8.270 nan 0.000 0.447 344 R N 4.108 124.826 120.500 0.364 0.000 2.312 344 R HA 0.240 4.591 4.340 0.019 0.000 0.311 344 R C -0.286 176.186 176.300 0.286 0.000 1.004 344 R CA -0.577 55.749 56.100 0.377 0.000 0.902 344 R CB 1.285 31.770 30.300 0.310 0.000 1.073 344 R HN 0.756 nan 8.270 nan 0.000 0.457 345 M N 3.699 123.337 119.600 0.064 0.000 2.239 345 M HA 0.220 4.711 4.480 0.019 0.000 0.348 345 M C -0.154 175.783 176.300 -0.606 0.000 1.239 345 M CA 0.489 55.388 55.300 -0.667 0.000 1.114 345 M CB 0.866 33.082 32.600 -0.640 0.000 1.641 345 M HN 0.840 nan 8.290 nan 0.000 0.453 346 G N 4.434 112.618 108.800 -1.026 0.000 2.887 346 G HA2 0.743 4.714 3.960 0.019 0.000 0.277 346 G HA3 0.743 4.714 3.960 0.019 0.000 0.277 346 G C -2.993 171.407 174.900 -0.834 0.000 1.346 346 G CA -1.133 43.194 45.100 -1.289 0.000 1.058 346 G HN 0.528 nan 8.290 nan 0.000 0.535 347 P HA 0.166 nan 4.420 nan 0.000 0.274 347 P C -0.769 176.411 177.300 -0.200 0.000 1.256 347 P CA -0.246 62.648 63.100 -0.343 0.000 0.795 347 P CB 0.960 32.510 31.700 -0.250 0.000 1.038 348 Q N -0.104 119.605 119.800 -0.150 0.000 2.327 348 Q HA 0.115 4.466 4.340 0.019 0.000 0.254 348 Q C 1.106 177.090 176.000 -0.026 0.000 0.952 348 Q CA -0.193 55.544 55.803 -0.109 0.000 0.884 348 Q CB 0.203 28.828 28.738 -0.187 0.000 1.224 348 Q HN 0.474 nan 8.270 nan 0.000 0.422 349 F N 1.306 121.278 119.950 0.036 0.000 2.287 349 F HA -0.220 4.317 4.527 0.018 0.000 0.301 349 F C 1.201 177.061 175.800 0.101 0.000 1.069 349 F CA 1.078 59.164 58.000 0.143 0.000 1.372 349 F CB -0.203 38.808 39.000 0.018 0.000 1.056 349 F HN 0.484 nan 8.300 nan 0.000 0.523 350 E N 1.307 121.063 120.200 -0.739 0.000 2.021 350 E HA -0.217 4.144 4.350 0.019 0.000 0.200 350 E C 0.520 177.008 176.600 -0.186 0.000 1.015 350 E CA 1.561 57.622 56.400 -0.565 0.000 0.824 350 E CB -1.143 28.225 29.700 -0.552 0.000 0.762 350 E HN 0.661 nan 8.360 nan 0.000 0.454 351 D N 1.609 121.925 120.400 -0.140 0.000 2.352 351 D HA -0.034 4.618 4.640 0.019 0.000 0.245 351 D C 0.830 177.112 176.300 -0.031 0.000 1.224 351 D CA -0.029 53.927 54.000 -0.074 0.000 0.879 351 D CB 0.863 41.615 40.800 -0.080 0.000 1.057 351 D HN 0.301 nan 8.370 nan 0.000 0.491 352 E N 3.216 123.413 120.200 -0.005 0.000 2.204 352 E HA -0.243 4.118 4.350 0.019 0.000 0.194 352 E C 1.845 178.433 176.600 -0.020 0.000 0.989 352 E CA 0.123 56.529 56.400 0.010 0.000 0.824 352 E CB -0.057 29.660 29.700 0.029 0.000 0.756 352 E HN 0.447 nan 8.360 nan 0.000 0.477 353 R N 1.319 121.804 120.500 -0.025 0.000 2.094 353 R HA -0.193 4.158 4.340 0.019 0.000 0.239 353 R C 1.712 177.990 176.300 -0.036 0.000 1.137 353 R CA 2.426 58.508 56.100 -0.029 0.000 0.943 353 R CB -0.253 30.030 30.300 -0.027 0.000 0.850 353 R HN 0.234 nan 8.270 nan 0.000 0.433 354 N N -0.718 117.955 118.700 -0.044 0.000 2.270 354 N HA -0.097 4.654 4.740 0.019 0.000 0.181 354 N C 1.631 177.109 175.510 -0.054 0.000 1.016 354 N CA 1.073 54.096 53.050 -0.046 0.000 0.870 354 N CB 0.129 38.577 38.487 -0.066 0.000 0.979 354 N HN -0.001 nan 8.380 nan 0.000 0.431 355 V N 1.376 121.238 119.914 -0.087 0.000 2.343 355 V HA -0.244 3.887 4.120 0.019 0.000 0.247 355 V C 2.052 178.043 176.094 -0.173 0.000 1.051 355 V CA 1.601 63.792 62.300 -0.182 0.000 1.036 355 V CB -0.375 31.348 31.823 -0.166 0.000 0.654 355 V HN 0.293 nan 8.190 nan 0.000 0.451 356 K N -0.018 120.315 120.400 -0.111 0.000 2.026 356 K HA -0.198 4.133 4.320 0.019 0.000 0.208 356 K C 2.267 178.820 176.600 -0.079 0.000 1.048 356 K CA 1.568 57.795 56.287 -0.100 0.000 0.929 356 K CB -0.232 32.231 32.500 -0.062 0.000 0.713 356 K HN 0.424 nan 8.250 nan 0.000 0.439 357 K N 0.007 120.382 120.400 -0.042 0.000 2.057 357 K HA -0.158 4.173 4.320 0.019 0.000 0.207 357 K C 2.025 178.617 176.600 -0.013 0.000 1.049 357 K CA 1.333 57.604 56.287 -0.026 0.000 0.931 357 K CB -0.249 32.248 32.500 -0.006 0.000 0.714 357 K HN 0.059 nan 8.250 nan 0.000 0.440 358 F N 1.828 121.677 119.950 -0.168 0.000 2.134 358 F HA -0.147 4.393 4.527 0.021 0.000 0.299 358 F C 1.690 177.365 175.800 -0.209 0.000 1.097 358 F CA 1.386 59.275 58.000 -0.185 0.000 1.264 358 F CB -0.065 38.796 39.000 -0.232 0.000 1.001 358 F HN -0.110 nan 8.300 nan 0.000 0.479 359 L N -0.333 120.768 121.223 -0.205 0.000 2.395 359 L HA -0.069 4.282 4.340 0.019 0.000 0.218 359 L C 2.407 179.145 176.870 -0.221 0.000 1.130 359 L CA 0.974 55.636 54.840 -0.296 0.000 0.826 359 L CB -0.927 40.930 42.059 -0.337 0.000 0.941 359 L HN 0.241 nan 8.230 nan 0.000 0.451 360 S N -1.085 114.514 115.700 -0.168 0.000 2.515 360 S HA -0.052 4.429 4.470 0.019 0.000 0.231 360 S C 1.283 175.805 174.600 -0.130 0.000 0.987 360 S CA -0.001 58.125 58.200 -0.123 0.000 0.936 360 S CB -0.199 62.948 63.200 -0.089 0.000 0.766 360 S HN 0.205 nan 8.310 nan 0.000 0.528 361 R N 4.214 124.605 120.500 -0.182 0.000 2.449 361 R HA 0.067 4.418 4.340 0.019 0.000 0.296 361 R C -0.394 175.814 176.300 -0.153 0.000 1.047 361 R CA 0.015 56.009 56.100 -0.176 0.000 1.018 361 R CB -0.008 30.136 30.300 -0.261 0.000 0.962 361 R HN 0.621 nan 8.270 nan 0.000 0.428 362 N N 4.049 122.685 118.700 -0.107 0.000 2.438 362 N HA 0.004 4.755 4.740 0.019 0.000 0.267 362 N C -0.269 175.187 175.510 -0.091 0.000 1.222 362 N CA 0.109 53.107 53.050 -0.087 0.000 0.930 362 N CB 0.910 39.359 38.487 -0.064 0.000 1.083 362 N HN 0.371 nan 8.380 nan 0.000 0.476 363 R N 0.949 121.396 120.500 -0.089 0.000 2.837 363 R HA 0.594 4.945 4.340 0.019 0.000 0.271 363 R C 0.201 176.456 176.300 -0.075 0.000 0.993 363 R CA -0.595 55.463 56.100 -0.070 0.000 0.931 363 R CB 1.393 31.650 30.300 -0.072 0.000 1.206 363 R HN 0.566 nan 8.270 nan 0.000 0.474 364 A N 1.293 124.061 122.820 -0.088 0.000 2.132 364 A HA 0.174 4.505 4.320 0.019 0.000 0.213 364 A C 0.628 177.916 177.584 -0.493 0.000 1.154 364 A CA 0.636 52.494 52.037 -0.298 0.000 0.753 364 A CB -0.029 18.731 19.000 -0.399 0.000 0.826 364 A HN 0.591 nan 8.150 nan 0.000 0.469 365 F N -1.878 118.119 119.950 0.079 0.000 2.767 365 F HA 0.389 4.928 4.527 0.019 0.000 0.323 365 F C 0.465 176.380 175.800 0.191 0.000 1.091 365 F CA 0.044 58.132 58.000 0.147 0.000 1.192 365 F CB 0.810 39.953 39.000 0.239 0.000 1.056 365 F HN 0.097 nan 8.300 nan 0.000 0.571 366 R N 1.785 122.451 120.500 0.277 0.000 1.385 366 R HA -0.103 4.248 4.340 0.019 0.000 0.414 366 R C -3.219 173.288 176.300 0.345 0.000 1.295 366 R CA -0.429 55.818 56.100 0.245 0.000 0.975 366 R CB -1.685 28.755 30.300 0.233 0.000 3.046 366 R HN 0.062 nan 8.270 nan 0.000 0.499 367 P HA 0.296 nan 4.420 nan 0.000 0.272 367 P C -0.441 177.183 177.300 0.540 0.000 1.223 367 P CA -0.095 63.218 63.100 0.355 0.000 0.784 367 P CB 0.283 32.189 31.700 0.343 0.000 0.923 368 F N -0.239 119.908 119.950 0.328 0.000 2.639 368 F HA 0.724 5.261 4.527 0.018 0.000 0.339 368 F C -0.438 175.347 175.800 -0.025 0.000 1.071 368 F CA -1.763 56.322 58.000 0.141 0.000 0.994 368 F CB 0.601 39.618 39.000 0.030 0.000 1.341 368 F HN 0.044 nan 8.300 nan 0.000 0.498 369 I N 0.843 121.322 120.570 -0.152 0.000 2.412 369 I HA 0.423 4.604 4.170 0.019 0.000 0.296 369 I C -0.902 175.237 176.117 0.036 0.000 0.987 369 I CA -0.494 60.587 61.300 -0.365 0.000 1.180 369 I CB 1.891 39.500 38.000 -0.651 0.000 1.340 369 I HN 0.779 nan 8.210 nan 0.000 0.455 370 E N 6.686 126.960 120.200 0.124 0.000 2.334 370 E HA 0.208 4.570 4.350 0.019 0.000 0.280 370 E C -0.943 175.772 176.600 0.191 0.000 0.899 370 E CA -0.442 56.053 56.400 0.159 0.000 0.813 370 E CB 0.781 30.558 29.700 0.128 0.000 1.318 370 E HN 0.685 nan 8.360 nan 0.000 0.399 371 N N 3.088 121.841 118.700 0.089 0.000 2.776 371 N HA -0.213 4.539 4.740 0.019 0.000 0.249 371 N C 0.541 176.118 175.510 0.112 0.000 1.111 371 N CA 1.471 54.579 53.050 0.096 0.000 0.711 371 N CB -1.185 37.379 38.487 0.128 0.000 1.065 371 N HN 1.016 nan 8.380 nan 0.000 0.556 372 G N -0.303 108.546 108.800 0.082 0.000 2.176 372 G HA2 -0.339 3.632 3.960 0.019 0.000 0.253 372 G HA3 -0.339 3.632 3.960 0.019 0.000 0.253 372 G C -0.019 175.004 174.900 0.204 0.000 0.979 372 G CA 0.787 46.018 45.100 0.218 0.000 0.641 372 G HN 0.880 nan 8.290 nan 0.000 0.530 373 R N -1.493 119.028 120.500 0.035 0.000 2.771 373 R HA 0.645 4.996 4.340 0.019 0.000 0.274 373 R C -0.687 175.437 176.300 -0.293 0.000 0.987 373 R CA -1.341 54.685 56.100 -0.123 0.000 0.908 373 R CB 1.023 31.194 30.300 -0.215 0.000 1.213 373 R HN 0.088 nan 8.270 nan 0.000 0.468 374 W N 0.981 122.048 121.300 -0.388 0.000 2.184 374 W HA 0.369 5.039 4.660 0.017 0.000 0.338 374 W C -0.620 175.421 176.519 -0.797 0.000 1.257 374 W CA 0.364 57.454 57.345 -0.425 0.000 1.243 374 W CB 0.741 29.974 29.460 -0.380 0.000 1.122 374 W HN 0.447 nan 8.180 nan 0.000 0.585 375 W N 1.048 122.156 121.300 -0.321 0.000 3.107 375 W HA 0.669 5.334 4.660 0.009 0.000 0.331 375 W C -0.692 175.576 176.519 -0.419 0.000 1.204 375 W CA -1.088 55.951 57.345 -0.510 0.000 1.184 375 W CB 1.302 30.143 29.460 -1.031 0.000 1.421 375 W HN 0.427 nan 8.180 nan 0.000 0.544 376 A N 1.702 124.589 122.820 0.112 0.000 2.486 376 A HA 0.824 5.155 4.320 0.019 0.000 0.300 376 A C -1.834 175.758 177.584 0.013 0.000 1.048 376 A CA -0.818 51.245 52.037 0.044 0.000 0.696 376 A CB 0.759 19.765 19.000 0.011 0.000 1.278 376 A HN 0.524 nan 8.150 nan 0.000 0.405 377 F N 1.261 121.321 119.950 0.184 0.000 2.424 377 F HA 0.472 5.010 4.527 0.019 0.000 0.356 377 F C 0.799 176.521 175.800 -0.130 0.000 1.110 377 F CA 0.162 58.173 58.000 0.018 0.000 1.161 377 F CB 1.192 40.194 39.000 0.004 0.000 1.115 377 F HN 0.692 nan 8.300 nan 0.000 0.507 378 E N 2.596 122.595 120.200 -0.335 0.000 2.281 378 E HA 0.517 4.878 4.350 0.019 0.000 0.262 378 E C -0.903 175.366 176.600 -0.553 0.000 0.933 378 E CA -0.738 55.343 56.400 -0.532 0.000 0.809 378 E CB 1.173 30.366 29.700 -0.846 0.000 1.242 378 E HN 0.301 nan 8.360 nan 0.000 0.418 379 M N 1.828 121.337 119.600 -0.152 0.000 2.336 379 M HA 0.444 4.935 4.480 0.019 0.000 0.342 379 M C -0.001 176.463 176.300 0.273 0.000 1.128 379 M CA -0.405 54.938 55.300 0.071 0.000 1.016 379 M CB 1.358 34.011 32.600 0.088 0.000 1.665 379 M HN 0.414 nan 8.290 nan 0.000 0.445 380 R N 1.249 121.927 120.500 0.296 0.000 2.637 380 R HA 0.252 4.603 4.340 0.019 0.000 0.269 380 R C 0.754 177.012 176.300 -0.070 0.000 1.089 380 R CA -0.589 55.569 56.100 0.097 0.000 1.177 380 R CB 0.972 31.258 30.300 -0.023 0.000 1.091 380 R HN 0.409 nan 8.270 nan 0.000 0.540 381 K N 0.989 121.186 120.400 -0.338 0.000 2.361 381 K HA 0.135 4.466 4.320 0.019 0.000 0.194 381 K C -0.146 176.380 176.600 -0.124 0.000 1.032 381 K CA 0.539 56.693 56.287 -0.221 0.000 1.048 381 K CB 0.258 32.647 32.500 -0.184 0.000 0.842 381 K HN 0.387 nan 8.250 nan 0.000 0.526 382 F N -1.873 118.172 119.950 0.159 0.000 2.628 382 F HA 0.326 4.863 4.527 0.017 0.000 0.309 382 F C 0.500 176.427 175.800 0.212 0.000 1.108 382 F CA -1.311 56.787 58.000 0.163 0.000 0.971 382 F CB 0.721 39.820 39.000 0.165 0.000 1.279 382 F HN -0.171 nan 8.300 nan 0.000 0.441 383 T N -2.417 112.384 114.554 0.412 0.000 3.054 383 T HA 0.340 4.701 4.350 0.019 0.000 0.255 383 T C 0.266 175.202 174.700 0.394 0.000 1.035 383 T CA 0.588 62.901 62.100 0.355 0.000 0.941 383 T CB -0.470 68.519 68.868 0.202 0.000 1.026 383 T HN 1.042 nan 8.240 nan 0.000 0.533 384 T N -1.570 113.152 114.554 0.281 0.000 2.906 384 T HA 0.578 4.940 4.350 0.019 0.000 0.295 384 T C -2.565 171.797 174.700 -0.562 0.000 1.061 384 T CA -1.861 60.242 62.100 0.005 0.000 1.000 384 T CB 2.216 71.056 68.868 -0.046 0.000 1.103 384 T HN -0.330 nan 8.240 nan 0.000 0.486 385 P HA -0.068 nan 4.420 nan 0.000 0.215 385 P C 1.098 177.804 177.300 -0.989 0.000 1.153 385 P CA 1.185 63.521 63.100 -1.275 0.000 0.853 385 P CB 0.109 31.488 31.700 -0.534 0.000 0.788 386 E N -0.311 119.359 120.200 -0.883 0.000 2.077 386 E HA -0.180 4.182 4.350 0.019 0.000 0.193 386 E C 1.982 178.286 176.600 -0.493 0.000 0.989 386 E CA 1.109 57.004 56.400 -0.841 0.000 0.800 386 E CB -0.644 28.712 29.700 -0.573 0.000 0.746 386 E HN 0.395 nan 8.360 nan 0.000 0.452 387 E N -0.099 119.884 120.200 -0.362 0.000 2.077 387 E HA -0.135 4.226 4.350 0.019 0.000 0.193 387 E C 2.199 178.589 176.600 -0.351 0.000 0.989 387 E CA 1.029 57.306 56.400 -0.204 0.000 0.800 387 E CB -0.266 29.428 29.700 -0.010 0.000 0.746 387 E HN 0.377 nan 8.360 nan 0.000 0.452 388 G N 0.544 108.918 108.800 -0.711 0.000 2.402 388 G HA2 -0.213 3.758 3.960 0.019 0.000 0.216 388 G HA3 -0.213 3.758 3.960 0.019 0.000 0.216 388 G C 1.712 176.283 174.900 -0.548 0.000 1.162 388 G CA 0.608 44.995 45.100 -1.190 0.000 0.777 388 G HN 0.124 nan 8.290 nan 0.000 0.539 389 V N 0.798 120.466 119.914 -0.410 0.000 2.407 389 V HA -0.132 3.999 4.120 0.019 0.000 0.248 389 V C 2.782 178.741 176.094 -0.225 0.000 1.055 389 V CA 1.919 64.024 62.300 -0.326 0.000 1.049 389 V CB -0.428 31.223 31.823 -0.287 0.000 0.662 389 V HN 0.390 nan 8.190 nan 0.000 0.455 390 R N -0.060 120.355 120.500 -0.142 0.000 2.091 390 R HA -0.188 4.163 4.340 0.019 0.000 0.238 390 R C 2.571 178.920 176.300 0.082 0.000 1.136 390 R CA 2.001 58.160 56.100 0.099 0.000 0.959 390 R CB -0.380 29.942 30.300 0.036 0.000 0.856 390 R HN 0.499 nan 8.270 nan 0.000 0.437 391 S N -0.496 115.170 115.700 -0.056 0.000 2.357 391 S HA -0.172 4.309 4.470 0.019 0.000 0.221 391 S C 1.814 176.353 174.600 -0.103 0.000 1.031 391 S CA 0.958 59.151 58.200 -0.011 0.000 0.982 391 S CB -0.472 62.766 63.200 0.063 0.000 0.853 391 S HN 0.537 nan 8.310 nan 0.000 0.458 392 Y N 2.258 122.262 120.300 -0.494 0.000 2.089 392 Y HA -0.023 4.539 4.550 0.020 0.000 0.282 392 Y C 2.481 178.127 175.900 -0.424 0.000 1.139 392 Y CA 1.520 59.180 58.100 -0.733 0.000 1.123 392 Y CB -1.094 36.508 38.460 -1.429 0.000 0.980 392 Y HN 0.300 nan 8.280 nan 0.000 0.493 393 A N -1.189 121.363 122.820 -0.447 0.000 2.070 393 A HA -0.147 4.184 4.320 0.019 0.000 0.220 393 A C 2.349 179.758 177.584 -0.292 0.000 1.159 393 A CA 1.895 53.597 52.037 -0.558 0.000 0.656 393 A CB -0.896 17.515 19.000 -0.982 0.000 0.800 393 A HN 0.503 nan 8.150 nan 0.000 0.453 394 S N -0.939 114.745 115.700 -0.026 0.000 2.406 394 S HA -0.072 4.409 4.470 0.019 0.000 0.224 394 S C 2.092 176.851 174.600 0.266 0.000 1.030 394 S CA 1.616 59.946 58.200 0.218 0.000 0.958 394 S CB -0.175 63.164 63.200 0.232 0.000 0.811 394 S HN 0.900 nan 8.310 nan 0.000 0.489 395 T N -1.506 113.124 114.554 0.127 0.000 3.015 395 T HA 0.161 4.523 4.350 0.019 0.000 0.250 395 T C 0.836 175.497 174.700 -0.065 0.000 1.057 395 T CA 0.287 62.467 62.100 0.133 0.000 1.066 395 T CB -0.270 68.706 68.868 0.180 0.000 0.959 395 T HN 0.488 nan 8.240 nan 0.000 0.488 396 H N 0.358 119.138 119.070 -0.483 0.000 2.486 396 H HA 0.190 4.757 4.556 0.018 0.000 0.284 396 H C 1.269 176.194 175.328 -0.673 0.000 1.103 396 H CA -0.580 55.061 56.048 -0.679 0.000 1.089 396 H CB 0.066 29.251 29.762 -0.962 0.000 1.603 396 H HN 0.552 nan 8.280 nan 0.000 0.557 397 W N 0.464 121.621 121.300 -0.239 0.000 2.350 397 W HA -0.206 4.466 4.660 0.020 0.000 0.289 397 W C 1.427 177.846 176.519 -0.166 0.000 1.215 397 W CA 0.612 57.812 57.345 -0.242 0.000 1.236 397 W CB -1.024 28.320 29.460 -0.193 0.000 1.130 397 W HN 0.321 nan 8.180 nan 0.000 0.541 398 H N 0.851 119.150 119.070 -1.286 0.000 2.489 398 H HA -0.118 4.449 4.556 0.018 0.000 0.293 398 H C 1.262 176.334 175.328 -0.425 0.000 1.066 398 H CA 2.003 57.464 56.048 -0.978 0.000 1.305 398 H CB -0.160 28.833 29.762 -1.283 0.000 1.386 398 H HN 0.078 nan 8.280 nan 0.000 0.551 399 T N 0.460 114.809 114.554 -0.342 0.000 3.188 399 T HA 0.175 4.536 4.350 0.019 0.000 0.250 399 T C 1.247 175.859 174.700 -0.146 0.000 1.077 399 T CA -0.285 61.699 62.100 -0.193 0.000 0.967 399 T CB -0.271 68.553 68.868 -0.073 0.000 1.006 399 T HN 0.260 nan 8.240 nan 0.000 0.552 400 L N 1.468 122.584 121.223 -0.179 0.000 2.912 400 L HA 0.450 4.801 4.340 0.019 0.000 0.240 400 L C 0.930 177.717 176.870 -0.138 0.000 1.262 400 L CA -0.471 54.292 54.840 -0.129 0.000 1.058 400 L CB -0.516 41.447 42.059 -0.161 0.000 1.383 400 L HN 0.345 nan 8.230 nan 0.000 0.512 401 G N 0.673 109.381 108.800 -0.152 0.000 2.907 401 G HA2 -0.222 3.749 3.960 0.019 0.000 0.686 401 G HA3 -0.222 3.749 3.960 0.019 0.000 0.686 401 G C 0.157 174.971 174.900 -0.143 0.000 1.115 401 G CA -0.164 44.855 45.100 -0.136 0.000 0.760 401 G HN 0.202 nan 8.290 nan 0.000 0.620 402 K N 0.996 121.320 120.400 -0.126 0.000 2.034 402 K HA -0.127 4.204 4.320 0.019 0.000 0.214 402 K C 2.206 178.781 176.600 -0.043 0.000 1.051 402 K CA 2.803 59.032 56.287 -0.096 0.000 0.931 402 K CB -0.215 32.248 32.500 -0.062 0.000 0.715 402 K HN 0.525 nan 8.250 nan 0.000 0.446 403 N N -0.606 118.071 118.700 -0.037 0.000 2.305 403 N HA -0.060 4.691 4.740 0.019 0.000 0.179 403 N C 1.800 177.302 175.510 -0.014 0.000 1.019 403 N CA 1.160 54.201 53.050 -0.014 0.000 0.869 403 N CB -0.099 38.382 38.487 -0.010 0.000 1.000 403 N HN -0.009 nan 8.380 nan 0.000 0.431 404 V N 1.471 121.362 119.914 -0.040 0.000 2.490 404 V HA -0.132 3.999 4.120 0.019 0.000 0.250 404 V C 2.421 178.389 176.094 -0.210 0.000 1.061 404 V CA 2.047 64.296 62.300 -0.085 0.000 1.064 404 V CB -1.032 30.729 31.823 -0.102 0.000 0.670 404 V HN 0.353 nan 8.190 nan 0.000 0.461 405 G N -0.816 107.916 108.800 -0.113 0.000 2.403 405 G HA2 -0.181 3.791 3.960 0.019 0.000 0.216 405 G HA3 -0.181 3.791 3.960 0.019 0.000 0.216 405 G C 1.460 176.446 174.900 0.143 0.000 1.154 405 G CA 0.605 45.700 45.100 -0.007 0.000 0.784 405 G HN 0.558 nan 8.290 nan 0.000 0.538 406 E N 0.245 120.495 120.200 0.083 0.000 2.152 406 E HA -0.053 4.309 4.350 0.019 0.000 0.192 406 E C 2.621 179.164 176.600 -0.095 0.000 0.983 406 E CA 0.829 57.222 56.400 -0.012 0.000 0.818 406 E CB -0.033 29.678 29.700 0.018 0.000 0.758 406 E HN 0.395 nan 8.360 nan 0.000 0.467 407 S N 0.658 116.335 115.700 -0.039 0.000 2.368 407 S HA -0.092 4.389 4.470 0.019 0.000 0.224 407 S C 1.960 176.560 174.600 -0.001 0.000 1.029 407 S CA 0.695 58.911 58.200 0.028 0.000 0.988 407 S CB -0.104 63.184 63.200 0.147 0.000 0.838 407 S HN 0.178 nan 8.310 nan 0.000 0.462 408 I N 1.130 121.604 120.570 -0.160 0.000 2.493 408 I HA -0.109 4.072 4.170 0.019 0.000 0.254 408 I C 2.783 178.857 176.117 -0.072 0.000 1.160 408 I CA 0.894 62.081 61.300 -0.189 0.000 1.445 408 I CB -0.297 37.430 38.000 -0.456 0.000 1.086 408 I HN 0.324 nan 8.210 nan 0.000 0.433 409 R N 1.607 121.966 120.500 -0.234 0.000 2.066 409 R HA -0.204 4.147 4.340 0.019 0.000 0.232 409 R C 2.090 178.219 176.300 -0.285 0.000 1.131 409 R CA 1.995 57.762 56.100 -0.555 0.000 0.955 409 R CB -0.139 29.439 30.300 -1.205 0.000 0.851 409 R HN 0.529 nan 8.270 nan 0.000 0.432 410 E N -1.578 118.526 120.200 -0.161 0.000 2.358 410 E HA -0.141 4.220 4.350 0.019 0.000 0.195 410 E C -0.341 176.336 176.600 0.129 0.000 1.010 410 E CA 0.445 56.822 56.400 -0.038 0.000 0.856 410 E CB 0.048 29.738 29.700 -0.018 0.000 0.795 410 E HN 0.413 nan 8.360 nan 0.000 0.504 411 Y N -0.187 120.130 120.300 0.027 0.000 2.365 411 Y HA 0.351 4.913 4.550 0.019 0.000 0.327 411 Y C -2.111 173.926 175.900 0.229 0.000 1.356 411 Y CA -1.548 56.592 58.100 0.067 0.000 1.331 411 Y CB 0.602 39.093 38.460 0.051 0.000 1.298 411 Y HN 0.049 nan 8.280 nan 0.000 0.456 412 F N 4.047 123.449 119.950 -0.914 0.000 2.744 412 F HA 0.777 5.316 4.527 0.020 0.000 0.311 412 F C -2.166 173.330 175.800 -0.507 0.000 1.144 412 F CA -0.470 57.054 58.000 -0.793 0.000 0.938 412 F CB 1.536 40.346 39.000 -0.317 0.000 1.292 412 F HN 0.623 nan 8.300 nan 0.000 0.444 413 E N 2.380 122.439 120.200 -0.235 0.000 2.412 413 E HA 0.615 4.976 4.350 0.019 0.000 0.279 413 E C -1.916 174.756 176.600 0.120 0.000 0.984 413 E CA -1.099 55.185 56.400 -0.193 0.000 0.788 413 E CB 2.962 32.594 29.700 -0.114 0.000 1.277 413 E HN 0.742 nan 8.360 nan 0.000 0.455 414 I N 2.372 122.990 120.570 0.080 0.000 2.307 414 I HA 0.247 4.428 4.170 0.019 0.000 0.289 414 I C -0.463 175.706 176.117 0.087 0.000 1.021 414 I CA -0.925 60.455 61.300 0.134 0.000 1.224 414 I CB 0.791 38.818 38.000 0.045 0.000 1.376 414 I HN 0.411 nan 8.210 nan 0.000 0.470 415 I N 5.452 126.102 120.570 0.133 0.000 2.315 415 I HA 0.305 4.486 4.170 0.019 0.000 0.291 415 I C 0.425 176.593 176.117 0.084 0.000 1.006 415 I CA 0.364 61.712 61.300 0.081 0.000 1.265 415 I CB 1.172 39.219 38.000 0.079 0.000 1.387 415 I HN 0.508 nan 8.210 nan 0.000 0.475 416 S N 3.657 119.378 115.700 0.035 0.000 2.841 416 S HA 0.829 5.310 4.470 0.019 0.000 0.318 416 S C 0.659 175.240 174.600 -0.033 0.000 1.127 416 S CA 0.264 58.483 58.200 0.031 0.000 0.883 416 S CB 1.377 64.610 63.200 0.055 0.000 1.271 416 S HN 1.013 nan 8.310 nan 0.000 0.567 417 G N 1.807 110.607 108.800 0.000 0.000 2.616 417 G HA2 -0.363 3.609 3.960 0.019 0.000 0.361 417 G HA3 -0.363 3.609 3.960 0.019 0.000 0.361 417 G C 0.532 175.467 174.900 0.058 0.000 1.361 417 G CA 1.461 46.595 45.100 0.057 0.000 0.969 417 G HN 0.842 nan 8.290 nan 0.000 0.528 418 E N 0.245 120.540 120.200 0.159 0.000 2.049 418 E HA -0.111 4.251 4.350 0.019 0.000 0.198 418 E C 2.467 179.155 176.600 0.147 0.000 1.007 418 E CA 1.856 58.392 56.400 0.227 0.000 0.809 418 E CB -0.215 29.572 29.700 0.145 0.000 0.749 418 E HN 0.617 nan 8.360 nan 0.000 0.450 419 K N 0.032 120.460 120.400 0.047 0.000 2.280 419 K HA -0.107 4.224 4.320 0.019 0.000 0.202 419 K C 1.997 178.568 176.600 -0.048 0.000 1.047 419 K CA 0.726 57.022 56.287 0.014 0.000 0.942 419 K CB -0.171 32.334 32.500 0.009 0.000 0.739 419 K HN 0.076 nan 8.250 nan 0.000 0.457 420 L N 0.146 121.261 121.223 -0.181 0.000 2.141 420 L HA -0.059 4.292 4.340 0.019 0.000 0.209 420 L C 1.427 178.079 176.870 -0.364 0.000 1.094 420 L CA 1.536 56.187 54.840 -0.315 0.000 0.763 420 L CB -0.264 41.507 42.059 -0.480 0.000 0.908 420 L HN 0.022 nan 8.230 nan 0.000 0.437 421 F N -0.535 119.416 119.950 0.001 0.000 2.802 421 F HA 0.021 4.559 4.527 0.018 0.000 0.300 421 F C 2.066 177.853 175.800 -0.021 0.000 1.168 421 F CA 0.443 58.434 58.000 -0.015 0.000 1.433 421 F CB -0.383 38.613 39.000 -0.006 0.000 1.115 421 F HN 0.010 nan 8.300 nan 0.000 0.582 422 K N -0.169 120.284 120.400 0.088 0.000 2.379 422 K HA 0.019 4.350 4.320 0.019 0.000 0.194 422 K C 0.593 177.199 176.600 0.009 0.000 1.031 422 K CA 0.188 56.508 56.287 0.056 0.000 1.037 422 K CB 0.215 32.744 32.500 0.049 0.000 0.824 422 K HN 0.087 nan 8.250 nan 0.000 0.516 423 E N 0.627 120.801 120.200 -0.044 0.000 2.345 423 E HA 0.084 4.446 4.350 0.019 0.000 0.259 423 E C -2.223 174.277 176.600 -0.167 0.000 1.117 423 E CA -2.139 54.193 56.400 -0.114 0.000 0.913 423 E CB 0.290 29.864 29.700 -0.210 0.000 1.057 423 E HN -0.158 nan 8.360 nan 0.000 0.432 424 P HA -0.013 nan 4.420 nan 0.000 0.269 424 P C 0.584 177.732 177.300 -0.255 0.000 1.601 424 P CA 0.361 63.362 63.100 -0.166 0.000 0.831 424 P CB -0.177 31.483 31.700 -0.066 0.000 1.688 425 V N -5.175 114.563 119.914 -0.294 0.000 3.477 425 V HA 0.035 4.166 4.120 0.019 0.000 0.297 425 V C 1.822 177.850 176.094 -0.110 0.000 1.433 425 V CA 0.633 62.782 62.300 -0.251 0.000 1.052 425 V CB -0.884 30.722 31.823 -0.362 0.000 0.895 425 V HN 0.138 nan 8.190 nan 0.000 0.438 426 T N -0.632 113.891 114.554 -0.051 0.000 2.720 426 T HA -0.145 4.217 4.350 0.019 0.000 0.268 426 T C 2.010 176.713 174.700 0.005 0.000 1.037 426 T CA 2.037 64.150 62.100 0.022 0.000 1.144 426 T CB -0.630 68.268 68.868 0.050 0.000 0.864 426 T HN 0.852 nan 8.240 nan 0.000 0.444 427 A N 1.911 124.723 122.820 -0.015 0.000 1.902 427 A HA -0.063 4.268 4.320 0.019 0.000 0.217 427 A C 2.315 179.883 177.584 -0.026 0.000 1.181 427 A CA 1.741 53.769 52.037 -0.015 0.000 0.623 427 A CB -0.753 18.239 19.000 -0.013 0.000 0.818 427 A HN 0.497 nan 8.150 nan 0.000 0.443 428 E N 0.226 120.400 120.200 -0.042 0.000 2.077 428 E HA -0.129 4.232 4.350 0.019 0.000 0.193 428 E C 1.924 178.488 176.600 -0.060 0.000 0.989 428 E CA 1.033 57.396 56.400 -0.062 0.000 0.800 428 E CB -0.391 29.263 29.700 -0.077 0.000 0.746 428 E HN 0.650 nan 8.360 nan 0.000 0.452 429 L N -0.334 120.865 121.223 -0.040 0.000 2.046 429 L HA -0.218 4.133 4.340 0.019 0.000 0.208 429 L C 2.377 179.246 176.870 -0.002 0.000 1.077 429 L CA 0.931 55.761 54.840 -0.017 0.000 0.747 429 L CB -0.513 41.566 42.059 0.033 0.000 0.896 429 L HN 0.276 nan 8.230 nan 0.000 0.432 430 C N -0.126 119.176 119.300 0.003 0.000 2.413 430 C HA -0.170 4.301 4.460 0.019 0.000 0.276 430 C C 2.819 177.800 174.990 -0.015 0.000 1.236 430 C CA 1.085 60.102 59.018 -0.000 0.000 1.735 430 C CB -0.612 27.126 27.740 -0.003 0.000 2.031 430 C HN 0.537 nan 8.230 nan 0.000 0.474 431 E N 0.895 121.078 120.200 -0.028 0.000 2.051 431 E HA -0.206 4.156 4.350 0.019 0.000 0.192 431 E C 2.095 178.669 176.600 -0.044 0.000 0.991 431 E CA 1.419 57.796 56.400 -0.038 0.000 0.799 431 E CB -0.617 29.053 29.700 -0.050 0.000 0.748 431 E HN 0.610 nan 8.360 nan 0.000 0.449 432 M N -0.738 118.831 119.600 -0.052 0.000 2.213 432 M HA -0.093 4.398 4.480 0.019 0.000 0.263 432 M C 1.509 177.792 176.300 -0.027 0.000 1.062 432 M CA 1.447 56.714 55.300 -0.055 0.000 1.105 432 M CB 0.042 32.598 32.600 -0.073 0.000 1.385 432 M HN 0.168 nan 8.290 nan 0.000 0.417 433 M N -0.968 118.625 119.600 -0.012 0.000 2.495 433 M HA 0.200 4.691 4.480 0.019 0.000 0.237 433 M C 1.080 177.380 176.300 -0.001 0.000 1.131 433 M CA 0.671 55.973 55.300 0.003 0.000 1.032 433 M CB 0.222 32.833 32.600 0.018 0.000 1.513 433 M HN 0.546 nan 8.290 nan 0.000 0.488 434 G N 1.644 110.438 108.800 -0.010 0.000 2.176 434 G HA2 -0.205 3.766 3.960 0.019 0.000 0.252 434 G HA3 -0.205 3.766 3.960 0.019 0.000 0.252 434 G C 0.017 174.912 174.900 -0.009 0.000 1.024 434 G CA -0.209 44.884 45.100 -0.012 0.000 0.755 434 G HN 0.338 nan 8.290 nan 0.000 0.507 435 V N 1.412 121.321 119.914 -0.008 0.000 2.540 435 V HA 0.346 4.477 4.120 0.019 0.000 0.297 435 V C 1.021 177.108 176.094 -0.012 0.000 1.024 435 V CA 1.035 63.330 62.300 -0.008 0.000 1.105 435 V CB 0.760 32.578 31.823 -0.008 0.000 0.938 435 V HN 0.720 nan 8.190 nan 0.000 0.482 436 K N 3.345 123.738 120.400 -0.012 0.000 2.258 436 K HA 0.911 5.242 4.320 0.019 0.000 0.236 436 K C -1.141 175.450 176.600 -0.014 0.000 1.008 436 K CA -0.862 55.417 56.287 -0.013 0.000 0.869 436 K CB 2.280 34.773 32.500 -0.011 0.000 1.171 436 K HN 0.513 nan 8.250 nan 0.000 0.447 437 D N 0.000 120.391 120.400 -0.015 0.000 6.856 437 D HA 0.000 4.651 4.640 0.019 0.000 0.175 437 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 437 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683