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 1ivh_1_C DATA FIRST_RESID 6 DATA SEQUENCE VDDAINGLSE EQRQLRQTMA KFLQEHLAPK AQEIDRSNEF KNLREFWKQL DATA SEQUENCE GNLGVLGITA PVQYGGSGLG YLEHVLVMEE ISRASGAVGL SYGAHSNLCI DATA SEQUENCE NQLVRNGNEA QKEKYLPKLI SGEYIGALAM SEPNAGSDVV SMKLKAEKKG DATA SEQUENCE NHYILNGNKF WITNGPDADV LIVYAKTDLA AVPASRGITA FIVEKGMPGF DATA SEQUENCE STSKKLDKLG MRGSNTCELI FEDCKIPAAN ILGHENKGVY VLMSGLDLER DATA SEQUENCE LVLAGGPLGL MQAVLDHTIP YLHVREAFGQ KIGHFQLMQG KMADMYTRLM DATA SEQUENCE ACRQYVYNVA KAcDEGHcTA KDCAGVILYS AECATQVALD GIQCFGGNGY DATA SEQUENCE INDFPMGRFL RDAKLYEIGA GTSEVRRLVI GRAFNAD 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.132 176.094 0.064 0.000 1.182 6 V CA 0.000 62.332 62.300 0.054 0.000 1.235 6 V CB 0.000 31.849 31.823 0.044 0.000 1.184 7 D N 3.036 123.479 120.400 0.072 0.000 2.401 7 D HA 0.263 4.901 4.640 -0.003 0.000 0.254 7 D C -0.036 176.316 176.300 0.086 0.000 1.192 7 D CA 0.574 54.625 54.000 0.086 0.000 0.885 7 D CB 1.079 41.936 40.800 0.095 0.000 1.147 7 D HN 0.759 nan 8.370 nan 0.000 0.478 8 D N 1.439 121.895 120.400 0.093 0.000 2.346 8 D HA 0.126 4.765 4.640 -0.003 0.000 0.260 8 D C -0.238 176.112 176.300 0.085 0.000 1.252 8 D CA -0.385 53.666 54.000 0.085 0.000 0.895 8 D CB 0.435 41.293 40.800 0.098 0.000 1.097 8 D HN 0.317 nan 8.370 nan 0.000 0.489 9 A N 5.027 127.896 122.820 0.081 0.000 3.077 9 A HA 0.128 4.447 4.320 -0.003 0.000 0.255 9 A C 1.456 179.088 177.584 0.080 0.000 1.728 9 A CA -0.273 51.819 52.037 0.093 0.000 1.383 9 A CB -0.734 18.314 19.000 0.079 0.000 1.097 9 A HN 0.788 nan 8.150 nan 0.000 0.634 10 I N -0.334 120.282 120.570 0.076 0.000 3.783 10 I HA -0.044 4.124 4.170 -0.003 0.000 0.310 10 I C 0.919 177.079 176.117 0.072 0.000 1.274 10 I CA 0.127 61.463 61.300 0.060 0.000 1.294 10 I CB 0.099 38.126 38.000 0.046 0.000 1.051 10 I HN 0.440 nan 8.210 nan 0.000 0.435 11 N N 1.822 120.588 118.700 0.109 0.000 2.585 11 N HA -0.085 4.653 4.740 -0.003 0.000 0.188 11 N C 1.251 176.886 175.510 0.209 0.000 1.102 11 N CA 1.121 54.288 53.050 0.196 0.000 0.920 11 N CB -0.397 38.327 38.487 0.395 0.000 0.963 11 N HN 0.429 nan 8.380 nan 0.000 0.447 12 G N 0.268 109.143 108.800 0.126 0.000 2.289 12 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.280 12 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.280 12 G C -0.591 174.353 174.900 0.074 0.000 1.089 12 G CA -0.290 44.864 45.100 0.090 0.000 0.939 12 G HN 0.171 nan 8.290 nan 0.000 0.499 13 L N 1.301 122.565 121.223 0.070 0.000 2.325 13 L HA 0.679 5.017 4.340 -0.003 0.000 0.279 13 L C 1.294 178.176 176.870 0.020 0.000 1.054 13 L CA 0.003 54.861 54.840 0.029 0.000 0.804 13 L CB 1.606 43.682 42.059 0.028 0.000 1.200 13 L HN 0.555 nan 8.230 nan 0.000 0.436 14 S N 0.969 116.671 115.700 0.003 0.000 2.614 14 S HA 0.155 4.623 4.470 -0.003 0.000 0.265 14 S C 1.062 175.663 174.600 0.002 0.000 1.303 14 S CA -0.265 57.937 58.200 0.003 0.000 1.000 14 S CB 0.810 64.007 63.200 -0.005 0.000 0.935 14 S HN 0.626 nan 8.310 nan 0.000 0.551 15 E N 1.088 121.290 120.200 0.003 0.000 2.086 15 E HA -0.241 4.107 4.350 -0.003 0.000 0.200 15 E C 1.602 178.200 176.600 -0.003 0.000 1.012 15 E CA 2.262 58.664 56.400 0.003 0.000 0.812 15 E CB -0.547 29.154 29.700 0.002 0.000 0.743 15 E HN 0.808 nan 8.360 nan 0.000 0.453 16 E N 0.091 120.285 120.200 -0.010 0.000 2.110 16 E HA -0.190 4.159 4.350 -0.003 0.000 0.193 16 E C 2.203 178.789 176.600 -0.023 0.000 0.988 16 E CA 1.533 57.922 56.400 -0.018 0.000 0.804 16 E CB -0.149 29.537 29.700 -0.023 0.000 0.745 16 E HN 0.434 nan 8.360 nan 0.000 0.458 17 Q N -0.099 119.687 119.800 -0.023 0.000 2.172 17 Q HA 0.010 4.348 4.340 -0.003 0.000 0.200 17 Q C 2.078 178.068 176.000 -0.017 0.000 0.964 17 Q CA 0.766 56.549 55.803 -0.032 0.000 0.855 17 Q CB 0.031 28.742 28.738 -0.046 0.000 0.918 17 Q HN 0.171 nan 8.270 nan 0.000 0.444 18 R N 0.401 120.900 120.500 -0.002 0.000 2.092 18 R HA -0.099 4.239 4.340 -0.003 0.000 0.231 18 R C 2.187 178.494 176.300 0.011 0.000 1.119 18 R CA 1.057 57.166 56.100 0.014 0.000 0.970 18 R CB -0.031 30.282 30.300 0.022 0.000 0.864 18 R HN 0.333 nan 8.270 nan 0.000 0.440 19 Q N 0.389 120.189 119.800 0.001 0.000 2.079 19 Q HA -0.149 4.190 4.340 -0.003 0.000 0.200 19 Q C 2.127 178.121 176.000 -0.009 0.000 0.974 19 Q CA 1.014 56.816 55.803 -0.002 0.000 0.840 19 Q CB -0.099 28.634 28.738 -0.009 0.000 0.898 19 Q HN 0.168 nan 8.270 nan 0.000 0.430 20 L N 1.048 122.259 121.223 -0.021 0.000 2.042 20 L HA -0.216 4.123 4.340 -0.003 0.000 0.210 20 L C 2.409 179.267 176.870 -0.020 0.000 1.076 20 L CA 1.852 56.671 54.840 -0.035 0.000 0.749 20 L CB -0.412 41.620 42.059 -0.046 0.000 0.893 20 L HN 0.030 nan 8.230 nan 0.000 0.432 21 R N -0.958 119.541 120.500 -0.002 0.000 2.080 21 R HA -0.188 4.150 4.340 -0.003 0.000 0.236 21 R C 2.265 178.583 176.300 0.031 0.000 1.137 21 R CA 1.671 57.783 56.100 0.020 0.000 0.943 21 R CB -0.365 29.957 30.300 0.037 0.000 0.846 21 R HN 0.401 nan 8.270 nan 0.000 0.431 22 Q N -0.111 119.707 119.800 0.030 0.000 2.030 22 Q HA -0.138 4.201 4.340 -0.003 0.000 0.204 22 Q C 2.209 178.237 176.000 0.045 0.000 0.986 22 Q CA 2.413 58.240 55.803 0.040 0.000 0.843 22 Q CB -0.924 27.834 28.738 0.034 0.000 0.904 22 Q HN 0.428 nan 8.270 nan 0.000 0.420 23 T N 1.599 116.168 114.554 0.025 0.000 2.635 23 T HA -0.175 4.173 4.350 -0.003 0.000 0.267 23 T C 1.870 176.600 174.700 0.049 0.000 1.040 23 T CA 1.637 63.750 62.100 0.022 0.000 1.156 23 T CB -0.131 68.719 68.868 -0.030 0.000 0.863 23 T HN 0.136 nan 8.240 nan 0.000 0.430 24 M N 1.021 120.634 119.600 0.021 0.000 2.086 24 M HA 0.006 4.484 4.480 -0.003 0.000 0.261 24 M C 2.855 179.232 176.300 0.129 0.000 1.067 24 M CA 1.578 56.906 55.300 0.046 0.000 1.116 24 M CB -1.652 30.947 32.600 -0.002 0.000 1.348 24 M HN 0.336 nan 8.290 nan 0.000 0.407 25 A N 0.275 123.154 122.820 0.099 0.000 1.873 25 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 25 A C 2.346 180.007 177.584 0.129 0.000 1.193 25 A CA 2.339 54.439 52.037 0.105 0.000 0.629 25 A CB -0.806 18.243 19.000 0.081 0.000 0.826 25 A HN 0.507 nan 8.150 nan 0.000 0.447 26 K N -1.551 118.926 120.400 0.128 0.000 1.991 26 K HA -0.201 4.117 4.320 -0.003 0.000 0.212 26 K C 1.905 178.614 176.600 0.182 0.000 1.049 26 K CA 1.897 58.265 56.287 0.134 0.000 0.932 26 K CB -0.422 32.151 32.500 0.121 0.000 0.717 26 K HN 0.390 nan 8.250 nan 0.000 0.441 27 F N 1.709 121.697 119.950 0.063 0.000 2.043 27 F HA -0.276 4.249 4.527 -0.003 0.000 0.297 27 F C 1.892 177.792 175.800 0.167 0.000 1.121 27 F CA 1.450 59.490 58.000 0.067 0.000 1.199 27 F CB -0.264 38.711 39.000 -0.042 0.000 0.968 27 F HN 0.027 nan 8.300 nan 0.000 0.478 28 L N 0.391 121.802 121.223 0.314 0.000 2.083 28 L HA -0.260 4.078 4.340 -0.003 0.000 0.209 28 L C 2.457 179.389 176.870 0.103 0.000 1.083 28 L CA 1.953 56.931 54.840 0.229 0.000 0.752 28 L CB -1.600 40.603 42.059 0.241 0.000 0.899 28 L HN 0.426 nan 8.230 nan 0.000 0.433 29 Q N 0.360 120.221 119.800 0.101 0.000 2.112 29 Q HA -0.245 4.093 4.340 -0.003 0.000 0.206 29 Q C 1.889 177.906 176.000 0.029 0.000 0.987 29 Q CA 2.415 58.260 55.803 0.070 0.000 0.858 29 Q CB 0.201 28.985 28.738 0.077 0.000 0.905 29 Q HN 0.754 nan 8.270 nan 0.000 0.420 30 E N -2.533 117.678 120.200 0.017 0.000 2.340 30 E HA -0.072 4.276 4.350 -0.003 0.000 0.198 30 E C 1.196 177.681 176.600 -0.191 0.000 0.961 30 E CA 0.452 56.812 56.400 -0.066 0.000 0.905 30 E CB -0.021 29.640 29.700 -0.064 0.000 0.884 30 E HN 0.432 nan 8.360 nan 0.000 0.491 31 H N -0.555 118.359 119.070 -0.259 0.000 2.582 31 H HA 0.246 4.800 4.556 -0.003 0.000 0.269 31 H C 1.194 176.406 175.328 -0.194 0.000 0.962 31 H CA 0.762 56.650 56.048 -0.267 0.000 1.230 31 H CB 0.830 30.258 29.762 -0.557 0.000 1.445 31 H HN 0.155 nan 8.280 nan 0.000 0.528 32 L N -1.156 120.029 121.223 -0.063 0.000 2.713 32 L HA 0.460 4.799 4.340 -0.003 0.000 0.223 32 L C 2.073 178.879 176.870 -0.107 0.000 1.040 32 L CA 0.948 55.682 54.840 -0.176 0.000 0.894 32 L CB -0.750 41.171 42.059 -0.230 0.000 1.361 32 L HN 0.070 nan 8.230 nan 0.000 0.490 33 A N 1.740 124.542 122.820 -0.030 0.000 1.884 33 A HA -0.136 4.182 4.320 -0.003 0.000 0.219 33 A C -0.150 177.427 177.584 -0.011 0.000 1.197 33 A CA 2.377 54.418 52.037 0.007 0.000 0.637 33 A CB -2.268 16.762 19.000 0.049 0.000 0.827 33 A HN 0.512 nan 8.150 nan 0.000 0.450 34 P HA -0.140 nan 4.420 nan 0.000 0.218 34 P C 0.981 178.251 177.300 -0.050 0.000 1.149 34 P CA 1.519 64.595 63.100 -0.039 0.000 0.817 34 P CB -0.091 31.578 31.700 -0.051 0.000 0.785 35 K N -0.552 119.810 120.400 -0.063 0.000 2.365 35 K HA 0.137 4.456 4.320 -0.003 0.000 0.197 35 K C 2.189 178.741 176.600 -0.080 0.000 1.042 35 K CA 0.560 56.811 56.287 -0.059 0.000 0.987 35 K CB -0.359 32.116 32.500 -0.041 0.000 0.779 35 K HN -0.044 nan 8.250 nan 0.000 0.484 36 A N 1.640 124.406 122.820 -0.090 0.000 1.896 36 A HA -0.355 3.964 4.320 -0.003 0.000 0.220 36 A C 2.132 179.675 177.584 -0.068 0.000 1.206 36 A CA 2.052 54.039 52.037 -0.084 0.000 0.647 36 A CB -0.750 18.236 19.000 -0.024 0.000 0.828 36 A HN 0.449 nan 8.150 nan 0.000 0.455 37 Q N -1.079 118.684 119.800 -0.063 0.000 2.096 37 Q HA -0.286 4.052 4.340 -0.003 0.000 0.204 37 Q C 2.058 178.020 176.000 -0.063 0.000 0.982 37 Q CA 2.150 57.908 55.803 -0.075 0.000 0.850 37 Q CB -0.187 28.497 28.738 -0.090 0.000 0.901 37 Q HN 0.653 nan 8.270 nan 0.000 0.422 38 E N 0.630 120.799 120.200 -0.052 0.000 2.051 38 E HA -0.165 4.184 4.350 -0.003 0.000 0.192 38 E C 1.826 178.413 176.600 -0.022 0.000 0.991 38 E CA 1.555 57.935 56.400 -0.033 0.000 0.799 38 E CB -0.383 29.305 29.700 -0.020 0.000 0.748 38 E HN 0.519 nan 8.360 nan 0.000 0.449 39 I N 0.674 121.228 120.570 -0.028 0.000 2.118 39 I HA -0.325 3.844 4.170 -0.003 0.000 0.241 39 I C 2.263 178.365 176.117 -0.024 0.000 1.070 39 I CA 1.958 63.245 61.300 -0.020 0.000 1.327 39 I CB -0.448 37.487 38.000 -0.108 0.000 1.034 39 I HN 0.248 nan 8.210 nan 0.000 0.405 40 D N 0.654 121.028 120.400 -0.043 0.000 2.092 40 D HA -0.260 4.379 4.640 -0.003 0.000 0.193 40 D C 2.364 178.643 176.300 -0.034 0.000 0.994 40 D CA 1.565 55.541 54.000 -0.039 0.000 0.828 40 D CB -0.117 40.651 40.800 -0.053 0.000 0.963 40 D HN 0.076 nan 8.370 nan 0.000 0.450 41 R N -0.075 120.401 120.500 -0.041 0.000 2.083 41 R HA -0.147 4.191 4.340 -0.003 0.000 0.237 41 R C 2.175 178.460 176.300 -0.024 0.000 1.137 41 R CA 2.009 58.087 56.100 -0.037 0.000 0.951 41 R CB -0.428 29.846 30.300 -0.042 0.000 0.851 41 R HN 0.356 nan 8.270 nan 0.000 0.434 42 S N -0.125 115.566 115.700 -0.015 0.000 2.522 42 S HA -0.055 4.414 4.470 -0.003 0.000 0.227 42 S C 0.630 175.230 174.600 -0.000 0.000 0.986 42 S CA 0.637 58.834 58.200 -0.006 0.000 0.929 42 S CB -0.186 63.016 63.200 0.002 0.000 0.769 42 S HN 0.591 nan 8.310 nan 0.000 0.529 43 N N 1.438 120.138 118.700 -0.000 0.000 2.735 43 N HA -0.230 4.509 4.740 -0.003 0.000 0.248 43 N C -0.558 174.963 175.510 0.019 0.000 1.083 43 N CA 1.266 54.319 53.050 0.005 0.000 0.703 43 N CB -1.293 37.193 38.487 -0.000 0.000 1.005 43 N HN 0.917 nan 8.380 nan 0.000 0.550 44 E N -0.202 120.020 120.200 0.038 0.000 2.378 44 E HA 0.280 4.628 4.350 -0.003 0.000 0.283 44 E C -1.799 174.892 176.600 0.151 0.000 0.979 44 E CA -0.713 55.728 56.400 0.067 0.000 0.795 44 E CB 0.465 30.186 29.700 0.035 0.000 1.221 44 E HN 0.040 nan 8.360 nan 0.000 0.428 45 F N 5.753 125.680 119.950 -0.038 0.000 2.311 45 F HA 0.390 4.915 4.527 -0.003 0.000 0.371 45 F C 0.785 176.563 175.800 -0.037 0.000 1.083 45 F CA -1.185 56.791 58.000 -0.040 0.000 1.113 45 F CB 0.654 39.630 39.000 -0.040 0.000 1.349 45 F HN 0.485 nan 8.300 nan 0.000 0.470 46 K N 2.788 123.212 120.400 0.040 0.000 2.063 46 K HA -0.160 4.158 4.320 -0.003 0.000 0.208 46 K C 0.709 177.145 176.600 -0.273 0.000 1.048 46 K CA 1.341 57.569 56.287 -0.098 0.000 0.928 46 K CB -0.297 32.187 32.500 -0.026 0.000 0.713 46 K HN 0.596 nan 8.250 nan 0.000 0.442 47 N N 1.655 120.062 118.700 -0.488 0.000 2.546 47 N HA 0.003 4.741 4.740 -0.003 0.000 0.286 47 N C 1.161 176.156 175.510 -0.858 0.000 1.259 47 N CA -0.133 52.626 53.050 -0.486 0.000 0.939 47 N CB 0.245 38.620 38.487 -0.187 0.000 1.243 47 N HN -0.013 nan 8.380 nan 0.000 0.511 48 L N 1.371 121.918 121.223 -1.128 0.000 1.956 48 L HA -0.132 4.206 4.340 -0.003 0.000 0.216 48 L C 2.264 178.982 176.870 -0.252 0.000 1.073 48 L CA 1.868 56.202 54.840 -0.843 0.000 0.762 48 L CB -0.329 41.437 42.059 -0.489 0.000 0.889 48 L HN 0.064 nan 8.230 nan 0.000 0.433 49 R N 0.001 120.380 120.500 -0.202 0.000 2.113 49 R HA -0.261 4.077 4.340 -0.003 0.000 0.244 49 R C 2.276 178.629 176.300 0.089 0.000 1.142 49 R CA 2.054 58.128 56.100 -0.042 0.000 0.953 49 R CB -1.013 29.261 30.300 -0.044 0.000 0.860 49 R HN 0.688 nan 8.270 nan 0.000 0.438 50 E N -0.451 119.784 120.200 0.058 0.000 2.072 50 E HA -0.180 4.168 4.350 -0.003 0.000 0.191 50 E C 1.821 178.586 176.600 0.275 0.000 0.985 50 E CA 0.822 57.302 56.400 0.133 0.000 0.801 50 E CB -0.191 29.563 29.700 0.090 0.000 0.750 50 E HN 0.194 nan 8.360 nan 0.000 0.452 51 F N 0.446 120.501 119.950 0.175 0.000 2.134 51 F HA -0.147 4.379 4.527 -0.003 0.000 0.299 51 F C 1.877 177.947 175.800 0.450 0.000 1.097 51 F CA 1.355 59.583 58.000 0.379 0.000 1.264 51 F CB -0.552 38.802 39.000 0.589 0.000 1.001 51 F HN 0.203 nan 8.300 nan 0.000 0.479 52 W N 0.535 121.849 121.300 0.023 0.000 2.338 52 W HA -0.287 4.372 4.660 -0.002 0.000 0.304 52 W C 2.449 178.892 176.519 -0.127 0.000 1.212 52 W CA 1.303 58.582 57.345 -0.109 0.000 1.264 52 W CB -0.346 29.080 29.460 -0.057 0.000 1.142 52 W HN -0.026 nan 8.180 nan 0.000 0.512 53 K N 0.435 120.928 120.400 0.154 0.000 2.063 53 K HA -0.219 4.099 4.320 -0.003 0.000 0.208 53 K C 2.038 178.614 176.600 -0.040 0.000 1.048 53 K CA 1.685 58.004 56.287 0.054 0.000 0.928 53 K CB -0.447 32.104 32.500 0.084 0.000 0.713 53 K HN 0.203 nan 8.250 nan 0.000 0.442 54 Q N -0.516 119.261 119.800 -0.039 0.000 2.079 54 Q HA -0.128 4.211 4.340 -0.003 0.000 0.200 54 Q C 1.859 177.636 176.000 -0.371 0.000 0.974 54 Q CA 0.979 56.721 55.803 -0.101 0.000 0.840 54 Q CB -0.124 28.702 28.738 0.147 0.000 0.898 54 Q HN 0.130 nan 8.270 nan 0.000 0.430 55 L N 0.491 121.399 121.223 -0.526 0.000 2.046 55 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 55 L C 2.276 178.875 176.870 -0.452 0.000 1.077 55 L CA 2.055 56.497 54.840 -0.662 0.000 0.747 55 L CB -1.225 40.297 42.059 -0.894 0.000 0.896 55 L HN 0.272 nan 8.230 nan 0.000 0.432 56 G N -1.439 107.163 108.800 -0.330 0.000 2.408 56 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.217 56 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.217 56 G C 1.548 176.341 174.900 -0.178 0.000 1.150 56 G CA 0.891 45.868 45.100 -0.206 0.000 0.776 56 G HN 0.460 nan 8.290 nan 0.000 0.542 57 N N -0.300 118.289 118.700 -0.185 0.000 2.244 57 N HA 0.045 4.784 4.740 -0.003 0.000 0.183 57 N C 2.129 177.518 175.510 -0.201 0.000 1.016 57 N CA 0.485 53.441 53.050 -0.157 0.000 0.866 57 N CB -0.149 38.262 38.487 -0.128 0.000 0.980 57 N HN 0.292 nan 8.380 nan 0.000 0.430 58 L N -1.146 119.894 121.223 -0.305 0.000 2.313 58 L HA 0.118 4.457 4.340 -0.003 0.000 0.214 58 L C 1.272 177.997 176.870 -0.243 0.000 1.119 58 L CA 0.669 55.311 54.840 -0.329 0.000 0.809 58 L CB -0.219 41.535 42.059 -0.509 0.000 0.933 58 L HN 0.395 nan 8.230 nan 0.000 0.449 59 G N -0.242 108.427 108.800 -0.220 0.000 2.136 59 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.242 59 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.242 59 G C 0.753 175.549 174.900 -0.172 0.000 0.989 59 G CA 0.419 45.420 45.100 -0.165 0.000 0.682 59 G HN 0.304 nan 8.290 nan 0.000 0.522 60 V N -2.006 117.774 119.914 -0.223 0.000 3.608 60 V HA 0.442 4.560 4.120 -0.003 0.000 0.269 60 V C 2.313 178.355 176.094 -0.086 0.000 1.245 60 V CA 1.373 63.558 62.300 -0.192 0.000 1.138 60 V CB -0.276 31.379 31.823 -0.281 0.000 0.841 60 V HN 0.366 nan 8.190 nan 0.000 0.451 61 L N 1.488 122.646 121.223 -0.108 0.000 2.068 61 L HA 0.248 4.586 4.340 -0.003 0.000 0.204 61 L C 2.150 179.005 176.870 -0.025 0.000 1.076 61 L CA 1.537 56.372 54.840 -0.008 0.000 0.753 61 L CB -0.673 41.348 42.059 -0.063 0.000 0.910 61 L HN 0.529 nan 8.230 nan 0.000 0.439 62 G N -0.758 108.010 108.800 -0.054 0.000 4.084 62 G HA2 0.150 4.108 3.960 -0.003 0.000 0.293 62 G HA3 0.150 4.108 3.960 -0.003 0.000 0.293 62 G C 0.950 175.785 174.900 -0.109 0.000 1.303 62 G CA -0.317 44.746 45.100 -0.061 0.000 1.289 62 G HN 0.124 nan 8.290 nan 0.000 0.609 63 I N 1.227 121.683 120.570 -0.190 0.000 2.151 63 I HA -0.175 3.994 4.170 -0.003 0.000 0.243 63 I C 2.505 178.513 176.117 -0.181 0.000 1.080 63 I CA 2.443 63.614 61.300 -0.215 0.000 1.339 63 I CB 0.157 37.952 38.000 -0.342 0.000 1.039 63 I HN 0.218 nan 8.210 nan 0.000 0.409 64 T N -1.210 113.233 114.554 -0.185 0.000 3.163 64 T HA 0.625 4.974 4.350 -0.003 0.000 0.252 64 T C 0.531 175.170 174.700 -0.101 0.000 1.056 64 T CA 0.004 62.002 62.100 -0.171 0.000 0.947 64 T CB -0.620 68.107 68.868 -0.235 0.000 1.016 64 T HN 0.385 nan 8.240 nan 0.000 0.554 65 A N 3.012 125.795 122.820 -0.062 0.000 2.304 65 A HA 0.676 4.995 4.320 -0.003 0.000 0.301 65 A C -2.483 175.122 177.584 0.034 0.000 1.132 65 A CA -2.194 49.844 52.037 0.001 0.000 0.819 65 A CB 0.418 19.427 19.000 0.015 0.000 1.094 65 A HN 0.222 nan 8.150 nan 0.000 0.492 66 P HA 0.023 nan 4.420 nan 0.000 0.264 66 P C 1.039 178.368 177.300 0.047 0.000 1.193 66 P CA 0.071 63.225 63.100 0.090 0.000 0.763 66 P CB 0.649 32.453 31.700 0.173 0.000 0.810 67 V N 3.232 123.132 119.914 -0.024 0.000 2.527 67 V HA -0.273 3.845 4.120 -0.003 0.000 0.255 67 V C 2.812 178.843 176.094 -0.106 0.000 1.081 67 V CA 2.068 64.337 62.300 -0.053 0.000 1.092 67 V CB -1.250 30.537 31.823 -0.060 0.000 0.673 67 V HN 0.666 nan 8.190 nan 0.000 0.470 68 Q N -0.284 119.395 119.800 -0.202 0.000 2.112 68 Q HA -0.233 4.105 4.340 -0.003 0.000 0.206 68 Q C 1.435 177.148 176.000 -0.479 0.000 0.987 68 Q CA 2.147 57.704 55.803 -0.410 0.000 0.858 68 Q CB -0.086 28.256 28.738 -0.660 0.000 0.905 68 Q HN 0.793 nan 8.270 nan 0.000 0.420 69 Y N -1.120 119.168 120.300 -0.020 0.000 2.583 69 Y HA 0.352 4.900 4.550 -0.003 0.000 0.294 69 Y C 1.132 177.018 175.900 -0.022 0.000 1.170 69 Y CA 0.206 58.297 58.100 -0.016 0.000 1.265 69 Y CB 0.513 38.969 38.460 -0.006 0.000 1.119 69 Y HN 0.274 nan 8.280 nan 0.000 0.522 70 G N -0.286 108.535 108.800 0.035 0.000 2.143 70 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.249 70 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.249 70 G C 0.689 175.595 174.900 0.009 0.000 0.981 70 G CA -0.094 45.013 45.100 0.011 0.000 0.665 70 G HN 0.780 nan 8.290 nan 0.000 0.528 71 G N -0.708 108.110 108.800 0.030 0.000 2.580 71 G HA2 0.533 4.492 3.960 -0.003 0.000 0.278 71 G HA3 0.533 4.492 3.960 -0.003 0.000 0.278 71 G C 1.067 175.947 174.900 -0.032 0.000 1.212 71 G CA 0.756 45.859 45.100 0.004 0.000 0.939 71 G HN 0.604 nan 8.290 nan 0.000 0.513 72 S N -0.688 114.978 115.700 -0.057 0.000 2.470 72 S HA 0.194 4.662 4.470 -0.003 0.000 0.225 72 S C 1.804 176.364 174.600 -0.066 0.000 1.006 72 S CA 0.822 58.980 58.200 -0.070 0.000 0.934 72 S CB 0.041 63.186 63.200 -0.092 0.000 0.778 72 S HN 1.909 nan 8.310 nan 0.000 0.517 73 G N 1.634 110.396 108.800 -0.064 0.000 2.295 73 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.287 73 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.287 73 G C -0.158 174.694 174.900 -0.081 0.000 1.055 73 G CA 0.294 45.356 45.100 -0.063 0.000 0.922 73 G HN 0.408 nan 8.290 nan 0.000 0.503 74 L N -1.096 120.062 121.223 -0.108 0.000 2.267 74 L HA 0.916 5.255 4.340 -0.003 0.000 0.264 74 L C 1.231 177.994 176.870 -0.178 0.000 1.021 74 L CA -0.764 54.006 54.840 -0.117 0.000 0.861 74 L CB 1.368 43.364 42.059 -0.105 0.000 1.443 74 L HN 0.265 nan 8.230 nan 0.000 0.475 75 G N -1.839 106.855 108.800 -0.176 0.000 2.601 75 G HA2 0.321 4.279 3.960 -0.003 0.000 0.317 75 G HA3 0.321 4.279 3.960 -0.003 0.000 0.317 75 G C -0.185 174.563 174.900 -0.253 0.000 1.246 75 G CA -0.219 44.709 45.100 -0.286 0.000 1.012 75 G HN 0.482 nan 8.290 nan 0.000 0.494 76 Y N -0.503 119.811 120.300 0.023 0.000 2.241 76 Y HA -0.119 4.430 4.550 -0.003 0.000 0.286 76 Y C 2.635 178.531 175.900 -0.007 0.000 1.166 76 Y CA 1.077 59.189 58.100 0.019 0.000 1.203 76 Y CB -0.445 37.996 38.460 -0.033 0.000 0.977 76 Y HN 0.326 nan 8.280 nan 0.000 0.529 77 L N 0.548 121.809 121.223 0.063 0.000 2.046 77 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 77 L C 1.929 178.751 176.870 -0.079 0.000 1.077 77 L CA 1.897 56.707 54.840 -0.050 0.000 0.747 77 L CB -0.609 41.394 42.059 -0.095 0.000 0.896 77 L HN 0.065 nan 8.230 nan 0.000 0.432 78 E N -1.312 118.862 120.200 -0.043 0.000 2.106 78 E HA -0.235 4.113 4.350 -0.003 0.000 0.192 78 E C 2.160 178.791 176.600 0.051 0.000 0.984 78 E CA 1.474 57.853 56.400 -0.035 0.000 0.806 78 E CB -0.338 29.328 29.700 -0.055 0.000 0.750 78 E HN 0.704 nan 8.360 nan 0.000 0.458 79 H N -0.746 118.312 119.070 -0.020 0.000 2.457 79 H HA -0.039 4.515 4.556 -0.003 0.000 0.294 79 H C 1.633 177.008 175.328 0.078 0.000 1.064 79 H CA 0.729 56.803 56.048 0.043 0.000 1.330 79 H CB 0.374 30.154 29.762 0.030 0.000 1.395 79 H HN 0.010 nan 8.280 nan 0.000 0.541 80 V N 0.212 120.224 119.914 0.163 0.000 2.488 80 V HA -0.188 3.930 4.120 -0.003 0.000 0.246 80 V C 2.171 178.325 176.094 0.101 0.000 1.046 80 V CA 0.815 63.169 62.300 0.090 0.000 1.053 80 V CB -0.266 31.576 31.823 0.032 0.000 0.679 80 V HN 0.302 nan 8.190 nan 0.000 0.458 81 L N -0.212 121.033 121.223 0.037 0.000 1.976 81 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 81 L C 2.463 179.383 176.870 0.084 0.000 1.071 81 L CA 1.860 56.716 54.840 0.028 0.000 0.746 81 L CB -0.940 41.093 42.059 -0.042 0.000 0.890 81 L HN 0.137 nan 8.230 nan 0.000 0.432 82 V N -0.799 119.176 119.914 0.102 0.000 2.287 82 V HA -0.380 3.738 4.120 -0.003 0.000 0.248 82 V C 2.496 178.689 176.094 0.165 0.000 1.053 82 V CA 2.107 64.457 62.300 0.083 0.000 1.027 82 V CB -0.676 31.196 31.823 0.082 0.000 0.646 82 V HN 0.525 nan 8.190 nan 0.000 0.447 83 M N 0.324 120.154 119.600 0.383 0.000 2.080 83 M HA -0.216 4.262 4.480 -0.003 0.000 0.260 83 M C 2.090 178.523 176.300 0.222 0.000 1.068 83 M CA 2.184 57.734 55.300 0.417 0.000 1.109 83 M CB -0.667 32.120 32.600 0.311 0.000 1.342 83 M HN 0.433 nan 8.290 nan 0.000 0.405 84 E N -0.541 119.754 120.200 0.158 0.000 2.051 84 E HA -0.233 4.116 4.350 -0.003 0.000 0.192 84 E C 1.846 178.504 176.600 0.097 0.000 0.991 84 E CA 1.480 57.950 56.400 0.116 0.000 0.799 84 E CB -0.062 29.716 29.700 0.130 0.000 0.748 84 E HN 0.525 nan 8.360 nan 0.000 0.449 85 E N 0.572 120.825 120.200 0.089 0.000 2.051 85 E HA -0.170 4.179 4.350 -0.003 0.000 0.192 85 E C 2.254 178.901 176.600 0.078 0.000 0.991 85 E CA 0.860 57.303 56.400 0.072 0.000 0.799 85 E CB -0.287 29.447 29.700 0.057 0.000 0.748 85 E HN 0.443 nan 8.360 nan 0.000 0.449 86 I N 0.965 121.577 120.570 0.070 0.000 2.286 86 I HA -0.230 3.938 4.170 -0.003 0.000 0.248 86 I C 2.214 178.407 176.117 0.125 0.000 1.115 86 I CA 0.873 62.228 61.300 0.092 0.000 1.392 86 I CB -0.192 37.822 38.000 0.023 0.000 1.065 86 I HN -0.049 nan 8.210 nan 0.000 0.418 87 S N 0.136 115.920 115.700 0.141 0.000 2.423 87 S HA -0.141 4.327 4.470 -0.003 0.000 0.231 87 S C 2.042 176.694 174.600 0.087 0.000 1.014 87 S CA 0.850 59.137 58.200 0.144 0.000 0.965 87 S CB -0.288 63.012 63.200 0.167 0.000 0.785 87 S HN 0.377 nan 8.310 nan 0.000 0.495 88 R N 1.081 121.615 120.500 0.056 0.000 2.092 88 R HA -0.015 4.323 4.340 -0.003 0.000 0.231 88 R C 2.251 178.573 176.300 0.038 0.000 1.119 88 R CA 1.249 57.351 56.100 0.004 0.000 0.970 88 R CB -0.315 29.993 30.300 0.013 0.000 0.864 88 R HN 0.401 nan 8.270 nan 0.000 0.440 89 A N -0.493 122.371 122.820 0.073 0.000 1.874 89 A HA 0.040 4.358 4.320 -0.003 0.000 0.214 89 A C 0.881 178.509 177.584 0.073 0.000 1.189 89 A CA 1.039 53.123 52.037 0.079 0.000 0.615 89 A CB 0.100 19.146 19.000 0.076 0.000 0.830 89 A HN 0.283 nan 8.150 nan 0.000 0.443 90 S N -2.527 113.213 115.700 0.066 0.000 2.649 90 S HA 0.480 4.949 4.470 -0.003 0.000 0.274 90 S C 0.779 175.431 174.600 0.088 0.000 1.176 90 S CA 0.116 58.343 58.200 0.045 0.000 0.988 90 S CB 1.121 64.275 63.200 -0.077 0.000 1.071 90 S HN 0.603 nan 8.310 nan 0.000 0.478 91 G N 3.143 112.010 108.800 0.112 0.000 2.421 91 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.216 91 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.216 91 G C 1.587 176.552 174.900 0.108 0.000 1.171 91 G CA 1.012 46.191 45.100 0.132 0.000 0.775 91 G HN 1.051 nan 8.290 nan 0.000 0.543 92 A N 0.163 123.016 122.820 0.055 0.000 1.908 92 A HA 0.033 4.351 4.320 -0.003 0.000 0.218 92 A C 2.565 180.207 177.584 0.097 0.000 1.181 92 A CA 2.001 54.066 52.037 0.046 0.000 0.627 92 A CB -0.636 18.363 19.000 -0.001 0.000 0.818 92 A HN 0.301 nan 8.150 nan 0.000 0.445 93 V N -0.194 119.760 119.914 0.067 0.000 2.667 93 V HA -0.094 4.024 4.120 -0.003 0.000 0.252 93 V C 2.719 179.033 176.094 0.367 0.000 1.065 93 V CA 1.530 63.942 62.300 0.188 0.000 1.083 93 V CB -1.338 30.501 31.823 0.027 0.000 0.692 93 V HN 0.606 nan 8.190 nan 0.000 0.468 94 G N 0.112 109.085 108.800 0.288 0.000 2.421 94 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.216 94 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.216 94 G C 1.571 176.717 174.900 0.411 0.000 1.171 94 G CA 1.100 46.417 45.100 0.361 0.000 0.775 94 G HN 0.433 nan 8.290 nan 0.000 0.543 95 L N 1.063 122.481 121.223 0.324 0.000 2.017 95 L HA -0.024 4.314 4.340 -0.003 0.000 0.208 95 L C 3.025 180.080 176.870 0.308 0.000 1.073 95 L CA 2.300 57.311 54.840 0.285 0.000 0.745 95 L CB -0.589 41.567 42.059 0.161 0.000 0.894 95 L HN 0.178 nan 8.230 nan 0.000 0.432 96 S N -1.482 114.425 115.700 0.345 0.000 2.370 96 S HA -0.266 4.203 4.470 -0.003 0.000 0.226 96 S C 1.854 176.838 174.600 0.639 0.000 1.033 96 S CA 1.627 60.072 58.200 0.407 0.000 1.011 96 S CB -0.700 62.712 63.200 0.354 0.000 0.852 96 S HN 0.645 nan 8.310 nan 0.000 0.457 97 Y N 2.446 123.094 120.300 0.580 0.000 2.181 97 Y HA -0.062 4.486 4.550 -0.003 0.000 0.288 97 Y C 2.337 178.457 175.900 0.366 0.000 1.146 97 Y CA 1.221 59.590 58.100 0.449 0.000 1.164 97 Y CB -1.099 37.502 38.460 0.235 0.000 0.982 97 Y HN 0.172 nan 8.280 nan 0.000 0.515 98 G N 0.050 108.951 108.800 0.168 0.000 2.440 98 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.218 98 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.218 98 G C 1.843 176.777 174.900 0.057 0.000 1.154 98 G CA 1.192 46.299 45.100 0.011 0.000 0.767 98 G HN 0.638 nan 8.290 nan 0.000 0.552 99 A N 0.135 123.056 122.820 0.170 0.000 1.930 99 A HA -0.044 4.275 4.320 -0.003 0.000 0.217 99 A C 2.044 179.737 177.584 0.182 0.000 1.175 99 A CA 2.070 54.205 52.037 0.163 0.000 0.627 99 A CB -0.641 18.472 19.000 0.188 0.000 0.815 99 A HN 0.603 nan 8.150 nan 0.000 0.443 100 H N 0.551 119.733 119.070 0.187 0.000 2.284 100 H HA -0.083 4.471 4.556 -0.003 0.000 0.304 100 H C 2.519 177.898 175.328 0.085 0.000 1.069 100 H CA 2.465 58.642 56.048 0.215 0.000 1.327 100 H CB -0.089 29.965 29.762 0.487 0.000 1.387 100 H HN 0.503 nan 8.280 nan 0.000 0.498 101 S N -0.440 115.304 115.700 0.074 0.000 2.402 101 S HA -0.161 4.307 4.470 -0.003 0.000 0.229 101 S C 1.964 176.602 174.600 0.064 0.000 1.021 101 S CA 1.316 59.490 58.200 -0.043 0.000 0.974 101 S CB -0.262 62.749 63.200 -0.314 0.000 0.800 101 S HN 0.629 nan 8.310 nan 0.000 0.484 102 N N 1.104 119.830 118.700 0.044 0.000 2.523 102 N HA 0.143 4.882 4.740 -0.003 0.000 0.209 102 N C 1.910 177.418 175.510 -0.003 0.000 1.039 102 N CA 0.679 53.748 53.050 0.031 0.000 1.002 102 N CB -0.191 38.225 38.487 -0.119 0.000 1.270 102 N HN 0.308 nan 8.380 nan 0.000 0.481 103 L N 1.078 122.298 121.223 -0.005 0.000 1.997 103 L HA -0.256 4.082 4.340 -0.003 0.000 0.216 103 L C 2.863 179.724 176.870 -0.016 0.000 1.074 103 L CA 1.644 56.488 54.840 0.007 0.000 0.763 103 L CB -0.914 41.169 42.059 0.040 0.000 0.890 103 L HN 0.438 nan 8.230 nan 0.000 0.434 104 C N -0.080 119.196 119.300 -0.040 0.000 2.961 104 C HA 0.011 4.470 4.460 -0.003 0.000 0.287 104 C C 2.769 177.687 174.990 -0.121 0.000 1.310 104 C CA -0.011 58.950 59.018 -0.094 0.000 1.709 104 C CB -0.588 27.082 27.740 -0.117 0.000 2.163 104 C HN 0.347 nan 8.230 nan 0.000 0.517 105 I N 1.497 121.970 120.570 -0.162 0.000 2.069 105 I HA -0.275 3.893 4.170 -0.003 0.000 0.237 105 I C 2.580 178.654 176.117 -0.070 0.000 1.053 105 I CA 2.341 63.560 61.300 -0.135 0.000 1.311 105 I CB -1.006 36.900 38.000 -0.156 0.000 1.030 105 I HN 0.590 nan 8.210 nan 0.000 0.398 106 N N 0.403 119.092 118.700 -0.018 0.000 2.137 106 N HA -0.301 4.437 4.740 -0.003 0.000 0.190 106 N C 1.954 177.461 175.510 -0.005 0.000 1.017 106 N CA 1.715 54.781 53.050 0.027 0.000 0.859 106 N CB 0.026 38.577 38.487 0.108 0.000 1.002 106 N HN 0.312 nan 8.380 nan 0.000 0.428 107 Q N 0.794 120.574 119.800 -0.033 0.000 2.119 107 Q HA 0.045 4.384 4.340 -0.003 0.000 0.201 107 Q C 2.159 178.111 176.000 -0.081 0.000 0.972 107 Q CA 0.889 56.660 55.803 -0.054 0.000 0.847 107 Q CB -0.115 28.588 28.738 -0.059 0.000 0.903 107 Q HN 0.422 nan 8.270 nan 0.000 0.433 108 L N -0.508 120.656 121.223 -0.098 0.000 2.046 108 L HA -0.148 4.191 4.340 -0.003 0.000 0.208 108 L C 2.223 179.030 176.870 -0.104 0.000 1.077 108 L CA 1.265 56.036 54.840 -0.115 0.000 0.747 108 L CB -0.516 41.467 42.059 -0.126 0.000 0.896 108 L HN 0.305 nan 8.230 nan 0.000 0.432 109 V N -2.819 117.044 119.914 -0.086 0.000 2.809 109 V HA -0.168 3.951 4.120 -0.003 0.000 0.256 109 V C 2.304 178.381 176.094 -0.028 0.000 1.080 109 V CA 1.221 63.480 62.300 -0.068 0.000 1.102 109 V CB -0.591 31.212 31.823 -0.033 0.000 0.705 109 V HN 0.379 nan 8.190 nan 0.000 0.475 110 R N 0.733 121.216 120.500 -0.028 0.000 2.112 110 R HA 0.168 4.506 4.340 -0.003 0.000 0.216 110 R C 1.574 177.855 176.300 -0.031 0.000 1.080 110 R CA 1.654 57.744 56.100 -0.016 0.000 0.996 110 R CB -0.167 30.123 30.300 -0.017 0.000 0.902 110 R HN 0.626 nan 8.270 nan 0.000 0.449 111 N N -0.829 117.835 118.700 -0.060 0.000 2.181 111 N HA 0.089 4.827 4.740 -0.003 0.000 0.207 111 N C 0.065 175.519 175.510 -0.093 0.000 1.182 111 N CA -0.054 52.951 53.050 -0.075 0.000 0.893 111 N CB 1.343 39.770 38.487 -0.101 0.000 1.032 111 N HN 0.055 nan 8.380 nan 0.000 0.513 112 G N 0.796 109.545 108.800 -0.085 0.000 2.444 112 G HA2 0.164 4.123 3.960 -0.003 0.000 0.268 112 G HA3 0.164 4.123 3.960 -0.003 0.000 0.268 112 G C -0.039 174.830 174.900 -0.051 0.000 1.203 112 G CA -0.623 44.430 45.100 -0.079 0.000 0.835 112 G HN 0.274 nan 8.290 nan 0.000 0.543 113 N N 1.008 119.685 118.700 -0.037 0.000 2.379 113 N HA 0.088 4.827 4.740 -0.003 0.000 0.260 113 N C 0.384 175.902 175.510 0.013 0.000 1.254 113 N CA -0.667 52.379 53.050 -0.007 0.000 0.958 113 N CB 1.336 39.820 38.487 -0.006 0.000 1.208 113 N HN 0.339 nan 8.380 nan 0.000 0.532 114 E N 0.206 120.432 120.200 0.045 0.000 2.147 114 E HA -0.241 4.108 4.350 -0.003 0.000 0.199 114 E C 1.846 178.487 176.600 0.067 0.000 1.005 114 E CA 1.646 58.096 56.400 0.083 0.000 0.810 114 E CB -0.665 29.087 29.700 0.086 0.000 0.736 114 E HN 0.730 nan 8.360 nan 0.000 0.460 115 A N 1.145 123.989 122.820 0.039 0.000 1.855 115 A HA -0.211 4.107 4.320 -0.003 0.000 0.215 115 A C 2.185 179.774 177.584 0.008 0.000 1.191 115 A CA 1.526 53.577 52.037 0.024 0.000 0.613 115 A CB -0.579 18.434 19.000 0.021 0.000 0.829 115 A HN 0.218 nan 8.150 nan 0.000 0.442 116 Q N -0.185 119.638 119.800 0.039 0.000 2.061 116 Q HA -0.203 4.135 4.340 -0.003 0.000 0.204 116 Q C 2.117 178.176 176.000 0.098 0.000 0.984 116 Q CA 1.891 57.772 55.803 0.129 0.000 0.846 116 Q CB -0.237 28.584 28.738 0.138 0.000 0.902 116 Q HN 0.619 nan 8.270 nan 0.000 0.421 117 K N 0.312 120.680 120.400 -0.053 0.000 2.057 117 K HA -0.145 4.173 4.320 -0.003 0.000 0.207 117 K C 2.036 178.465 176.600 -0.284 0.000 1.049 117 K CA 0.925 57.038 56.287 -0.290 0.000 0.931 117 K CB 0.054 32.219 32.500 -0.557 0.000 0.714 117 K HN 0.143 nan 8.250 nan 0.000 0.440 118 E N 0.897 121.067 120.200 -0.051 0.000 2.106 118 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 118 E C 1.902 178.497 176.600 -0.008 0.000 0.984 118 E CA 1.056 57.510 56.400 0.089 0.000 0.806 118 E CB 0.104 29.877 29.700 0.122 0.000 0.750 118 E HN 0.251 nan 8.360 nan 0.000 0.458 119 K N -0.449 119.886 120.400 -0.108 0.000 2.076 119 K HA -0.115 4.204 4.320 -0.003 0.000 0.204 119 K C 1.616 178.041 176.600 -0.292 0.000 1.051 119 K CA 1.073 57.197 56.287 -0.272 0.000 0.949 119 K CB 0.046 32.250 32.500 -0.493 0.000 0.726 119 K HN 0.044 nan 8.250 nan 0.000 0.443 120 Y N 0.242 120.559 120.300 0.028 0.000 2.422 120 Y HA 0.138 4.686 4.550 -0.003 0.000 0.291 120 Y C 1.957 177.878 175.900 0.035 0.000 1.144 120 Y CA -0.017 58.130 58.100 0.078 0.000 1.208 120 Y CB -0.248 38.246 38.460 0.057 0.000 1.195 120 Y HN -0.142 nan 8.280 nan 0.000 0.535 121 L N 1.149 122.427 121.223 0.092 0.000 2.010 121 L HA -0.235 4.103 4.340 -0.003 0.000 0.219 121 L C -0.333 176.571 176.870 0.057 0.000 1.077 121 L CA 1.890 56.727 54.840 -0.005 0.000 0.773 121 L CB -1.928 39.981 42.059 -0.250 0.000 0.892 121 L HN 0.207 nan 8.230 nan 0.000 0.436 122 P HA -0.214 nan 4.420 nan 0.000 0.215 122 P C 1.213 178.525 177.300 0.020 0.000 1.157 122 P CA 1.719 64.856 63.100 0.062 0.000 0.874 122 P CB -0.088 31.644 31.700 0.053 0.000 0.790 123 K N -1.119 119.262 120.400 -0.032 0.000 2.296 123 K HA 0.020 4.339 4.320 -0.003 0.000 0.200 123 K C 2.168 178.825 176.600 0.094 0.000 1.048 123 K CA 0.472 56.687 56.287 -0.120 0.000 0.966 123 K CB -0.302 31.842 32.500 -0.594 0.000 0.754 123 K HN 0.092 nan 8.250 nan 0.000 0.466 124 L N 0.831 122.179 121.223 0.209 0.000 2.109 124 L HA -0.060 4.278 4.340 -0.003 0.000 0.207 124 L C 2.089 179.149 176.870 0.318 0.000 1.086 124 L CA 1.551 56.590 54.840 0.331 0.000 0.760 124 L CB -0.554 41.600 42.059 0.159 0.000 0.910 124 L HN 0.175 nan 8.230 nan 0.000 0.437 125 I N -0.453 120.212 120.570 0.158 0.000 2.439 125 I HA -0.225 3.943 4.170 -0.003 0.000 0.251 125 I C 2.554 178.705 176.117 0.056 0.000 1.139 125 I CA 1.168 62.528 61.300 0.100 0.000 1.438 125 I CB -0.127 37.908 38.000 0.058 0.000 1.085 125 I HN 0.275 nan 8.210 nan 0.000 0.427 126 S N 0.054 115.787 115.700 0.054 0.000 2.414 126 S HA 0.118 4.586 4.470 -0.003 0.000 0.227 126 S C 1.772 176.387 174.600 0.025 0.000 1.022 126 S CA 0.743 58.951 58.200 0.013 0.000 0.958 126 S CB 0.359 63.559 63.200 0.000 0.000 0.797 126 S HN 0.552 nan 8.310 nan 0.000 0.493 127 G N 0.642 109.505 108.800 0.106 0.000 2.211 127 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.201 127 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.201 127 G C 0.541 175.590 174.900 0.248 0.000 0.997 127 G CA 0.311 45.515 45.100 0.175 0.000 0.652 127 G HN 0.466 nan 8.290 nan 0.000 0.500 128 E N -0.920 119.372 120.200 0.153 0.000 2.204 128 E HA 0.031 4.379 4.350 -0.003 0.000 0.195 128 E C 0.337 177.113 176.600 0.293 0.000 0.990 128 E CA 0.880 57.350 56.400 0.116 0.000 0.821 128 E CB 0.014 29.676 29.700 -0.062 0.000 0.750 128 E HN 0.495 nan 8.360 nan 0.000 0.477 129 Y N -0.662 119.764 120.300 0.210 0.000 2.524 129 Y HA 0.463 5.012 4.550 -0.002 0.000 0.344 129 Y C -0.077 176.031 175.900 0.347 0.000 1.012 129 Y CA -1.726 56.510 58.100 0.227 0.000 1.068 129 Y CB 1.100 39.693 38.460 0.223 0.000 1.249 129 Y HN -0.210 nan 8.280 nan 0.000 0.468 130 I N 1.631 122.439 120.570 0.397 0.000 2.441 130 I HA 0.614 4.782 4.170 -0.003 0.000 0.295 130 I C 0.342 176.686 176.117 0.379 0.000 0.994 130 I CA -0.666 60.872 61.300 0.398 0.000 1.144 130 I CB 2.020 40.050 38.000 0.050 0.000 1.314 130 I HN 0.686 nan 8.210 nan 0.000 0.445 131 G N 3.718 112.856 108.800 0.563 0.000 2.473 131 G HA2 0.845 4.803 3.960 -0.003 0.000 0.321 131 G HA3 0.845 4.803 3.960 -0.003 0.000 0.321 131 G C -1.377 173.623 174.900 0.166 0.000 1.200 131 G CA -0.482 44.733 45.100 0.192 0.000 0.963 131 G HN 0.788 nan 8.290 nan 0.000 0.483 132 A N -0.055 122.808 122.820 0.072 0.000 2.594 132 A HA 0.791 5.109 4.320 -0.003 0.000 0.291 132 A C -1.864 175.740 177.584 0.035 0.000 1.105 132 A CA -0.619 51.465 52.037 0.079 0.000 0.694 132 A CB 2.002 21.058 19.000 0.092 0.000 1.291 132 A HN 1.357 nan 8.150 nan 0.000 0.410 133 L N 0.810 122.072 121.223 0.064 0.000 2.376 133 L HA 0.813 5.152 4.340 -0.003 0.000 0.275 133 L C -0.150 176.793 176.870 0.121 0.000 0.987 133 L CA -0.043 54.837 54.840 0.065 0.000 0.828 133 L CB 1.551 43.663 42.059 0.088 0.000 1.249 133 L HN 1.131 nan 8.230 nan 0.000 0.409 134 A N 6.069 128.964 122.820 0.125 0.000 2.287 134 A HA 0.689 5.008 4.320 -0.003 0.000 0.317 134 A C 0.120 177.879 177.584 0.291 0.000 1.220 134 A CA -0.203 51.946 52.037 0.186 0.000 0.835 134 A CB 0.850 19.953 19.000 0.171 0.000 1.180 134 A HN 0.989 nan 8.150 nan 0.000 0.500 135 M N 0.643 120.408 119.600 0.276 0.000 1.957 135 M HA 0.315 4.793 4.480 -0.003 0.000 0.281 135 M C 0.413 176.815 176.300 0.171 0.000 1.076 135 M CA 0.132 55.582 55.300 0.251 0.000 1.083 135 M CB 0.149 32.809 32.600 0.099 0.000 1.933 135 M HN 0.330 nan 8.290 nan 0.000 0.667 136 S N 1.764 117.586 115.700 0.202 0.000 2.585 136 S HA 0.362 4.830 4.470 -0.003 0.000 0.273 136 S C -0.315 174.460 174.600 0.292 0.000 1.339 136 S CA -0.116 58.235 58.200 0.252 0.000 1.028 136 S CB 0.565 63.975 63.200 0.350 0.000 0.906 136 S HN 0.382 nan 8.310 nan 0.000 0.528 137 E N 1.158 121.528 120.200 0.283 0.000 2.446 137 E HA 0.244 4.592 4.350 -0.003 0.000 0.276 137 E C -2.159 174.553 176.600 0.185 0.000 0.969 137 E CA -1.983 54.555 56.400 0.229 0.000 0.800 137 E CB 1.308 31.095 29.700 0.146 0.000 1.341 137 E HN 0.163 nan 8.360 nan 0.000 0.460 138 P HA -0.105 nan 4.420 nan 0.000 0.218 138 P C 0.042 177.327 177.300 -0.025 0.000 1.146 138 P CA 1.211 64.195 63.100 -0.193 0.000 0.813 138 P CB 0.207 31.703 31.700 -0.340 0.000 0.778 139 N N -1.237 117.477 118.700 0.023 0.000 2.610 139 N HA 0.410 5.149 4.740 -0.003 0.000 0.307 139 N C -0.659 174.884 175.510 0.055 0.000 1.813 139 N CA 0.002 53.072 53.050 0.034 0.000 0.901 139 N CB 1.053 39.547 38.487 0.011 0.000 1.354 139 N HN -0.087 nan 8.380 nan 0.000 0.491 140 A N -0.815 122.059 122.820 0.089 0.000 2.770 140 A HA 0.605 4.923 4.320 -0.003 0.000 0.295 140 A C 0.571 178.223 177.584 0.112 0.000 1.256 140 A CA -0.324 51.763 52.037 0.082 0.000 0.870 140 A CB -0.134 18.912 19.000 0.076 0.000 1.451 140 A HN 0.239 nan 8.150 nan 0.000 0.505 141 G N 0.260 109.113 108.800 0.089 0.000 2.598 141 G HA2 0.292 4.250 3.960 -0.003 0.000 0.225 141 G HA3 0.292 4.250 3.960 -0.003 0.000 0.225 141 G C 1.425 176.337 174.900 0.020 0.000 1.631 141 G CA 1.137 46.280 45.100 0.072 0.000 0.821 141 G HN 0.567 nan 8.290 nan 0.000 0.610 142 S N 0.719 116.420 115.700 0.001 0.000 2.355 142 S HA -0.058 4.411 4.470 -0.003 0.000 0.222 142 S C 1.137 175.733 174.600 -0.007 0.000 1.031 142 S CA 1.015 59.209 58.200 -0.011 0.000 0.993 142 S CB -0.180 63.011 63.200 -0.013 0.000 0.859 142 S HN 0.398 nan 8.310 nan 0.000 0.453 143 D N 1.892 122.295 120.400 0.004 0.000 2.608 143 D HA 0.135 4.773 4.640 -0.003 0.000 0.224 143 D C 0.830 177.134 176.300 0.006 0.000 1.123 143 D CA -0.087 53.915 54.000 0.003 0.000 1.030 143 D CB 0.173 40.978 40.800 0.010 0.000 1.093 143 D HN 0.007 nan 8.370 nan 0.000 0.497 144 V N 2.958 122.867 119.914 -0.009 0.000 2.515 144 V HA -0.178 3.941 4.120 -0.003 0.000 0.250 144 V C 2.007 178.088 176.094 -0.022 0.000 1.058 144 V CA 1.298 63.588 62.300 -0.015 0.000 1.064 144 V CB 0.071 31.862 31.823 -0.054 0.000 0.675 144 V HN 0.389 nan 8.190 nan 0.000 0.461 145 V N 1.187 121.086 119.914 -0.025 0.000 2.720 145 V HA -0.132 3.986 4.120 -0.003 0.000 0.256 145 V C 2.265 178.361 176.094 0.003 0.000 1.082 145 V CA 1.877 64.166 62.300 -0.019 0.000 1.101 145 V CB -0.679 31.134 31.823 -0.017 0.000 0.693 145 V HN 0.817 nan 8.190 nan 0.000 0.479 146 S N 0.500 116.206 115.700 0.010 0.000 2.743 146 S HA 0.208 4.676 4.470 -0.003 0.000 0.230 146 S C 0.695 175.313 174.600 0.030 0.000 0.950 146 S CA -0.421 57.791 58.200 0.019 0.000 0.976 146 S CB -0.865 62.346 63.200 0.019 0.000 0.779 146 S HN 0.665 nan 8.310 nan 0.000 0.487 147 M N 1.019 120.640 119.600 0.035 0.000 2.252 147 M HA 0.235 4.713 4.480 -0.003 0.000 0.333 147 M C 0.577 176.907 176.300 0.050 0.000 1.111 147 M CA 0.159 55.490 55.300 0.053 0.000 1.140 147 M CB 0.287 32.925 32.600 0.063 0.000 1.538 147 M HN 0.213 nan 8.290 nan 0.000 0.448 148 K N 3.040 123.473 120.400 0.055 0.000 2.564 148 K HA 0.357 4.676 4.320 -0.003 0.000 0.205 148 K C -0.681 175.949 176.600 0.050 0.000 1.053 148 K CA -0.331 55.985 56.287 0.048 0.000 1.072 148 K CB 0.283 32.808 32.500 0.041 0.000 0.822 148 K HN 0.891 nan 8.250 nan 0.000 0.497 149 L N 3.261 124.516 121.223 0.053 0.000 2.485 149 L HA 0.132 4.471 4.340 -0.003 0.000 0.279 149 L C -0.136 176.745 176.870 0.017 0.000 1.124 149 L CA -0.171 54.688 54.840 0.033 0.000 0.888 149 L CB 0.506 42.572 42.059 0.010 0.000 1.217 149 L HN 0.255 nan 8.230 nan 0.000 0.464 150 K N 5.190 125.601 120.400 0.019 0.000 2.276 150 K HA 0.453 4.772 4.320 -0.003 0.000 0.283 150 K C -0.701 175.898 176.600 -0.002 0.000 1.044 150 K CA -0.359 55.943 56.287 0.025 0.000 0.944 150 K CB 1.140 33.661 32.500 0.034 0.000 1.012 150 K HN 0.650 nan 8.250 nan 0.000 0.472 151 A N 5.015 127.856 122.820 0.035 0.000 2.664 151 A HA 0.243 4.562 4.320 -0.003 0.000 0.338 151 A C -1.198 176.493 177.584 0.178 0.000 1.280 151 A CA -0.809 51.249 52.037 0.034 0.000 0.809 151 A CB 0.283 19.281 19.000 -0.002 0.000 1.114 151 A HN 0.856 nan 8.150 nan 0.000 0.479 152 E N 1.478 121.745 120.200 0.111 0.000 2.324 152 E HA 0.158 4.506 4.350 -0.003 0.000 0.271 152 E C -0.009 176.626 176.600 0.059 0.000 1.028 152 E CA 0.121 56.577 56.400 0.093 0.000 0.890 152 E CB 0.921 30.645 29.700 0.040 0.000 1.004 152 E HN 0.523 nan 8.360 nan 0.000 0.431 153 K N 3.081 123.472 120.400 -0.015 0.000 2.310 153 K HA 0.115 4.434 4.320 -0.003 0.000 0.290 153 K C -0.738 175.730 176.600 -0.220 0.000 1.077 153 K CA -0.443 55.639 56.287 -0.343 0.000 0.922 153 K CB 0.331 32.652 32.500 -0.297 0.000 1.057 153 K HN 0.095 nan 8.250 nan 0.000 0.479 154 K N 3.342 123.609 120.400 -0.222 0.000 2.478 154 K HA 0.288 4.606 4.320 -0.003 0.000 0.236 154 K C 0.138 176.648 176.600 -0.149 0.000 1.021 154 K CA 0.342 56.560 56.287 -0.114 0.000 1.010 154 K CB 1.116 33.598 32.500 -0.031 0.000 1.331 154 K HN 0.892 nan 8.250 nan 0.000 0.470 155 G N 2.724 111.426 108.800 -0.164 0.000 2.591 155 G HA2 -0.424 3.535 3.960 -0.003 0.000 0.298 155 G HA3 -0.424 3.535 3.960 -0.003 0.000 0.298 155 G C 0.740 175.474 174.900 -0.276 0.000 1.195 155 G CA 0.396 45.386 45.100 -0.184 0.000 0.989 155 G HN 0.622 nan 8.290 nan 0.000 0.551 156 N N 1.151 119.617 118.700 -0.390 0.000 2.434 156 N HA 0.282 5.021 4.740 -0.003 0.000 0.196 156 N C 0.493 175.701 175.510 -0.504 0.000 1.183 156 N CA 0.589 53.382 53.050 -0.428 0.000 0.849 156 N CB -0.055 38.171 38.487 -0.434 0.000 0.992 156 N HN 0.685 nan 8.380 nan 0.000 0.460 157 H N -2.482 116.507 119.070 -0.135 0.000 2.941 157 H HA 0.352 4.906 4.556 -0.003 0.000 0.344 157 H C -1.446 173.700 175.328 -0.303 0.000 1.235 157 H CA -0.865 55.131 56.048 -0.086 0.000 1.149 157 H CB 1.007 30.752 29.762 -0.028 0.000 1.885 157 H HN -0.122 nan 8.280 nan 0.000 0.558 158 Y N 0.355 120.719 120.300 0.107 0.000 2.462 158 Y HA 0.349 4.898 4.550 -0.003 0.000 0.346 158 Y C -0.680 175.157 175.900 -0.105 0.000 0.976 158 Y CA -0.955 57.123 58.100 -0.036 0.000 1.044 158 Y CB 1.611 39.966 38.460 -0.176 0.000 1.230 158 Y HN 0.303 nan 8.280 nan 0.000 0.455 159 I N 5.106 125.702 120.570 0.042 0.000 2.328 159 I HA 0.255 4.424 4.170 -0.003 0.000 0.287 159 I C -0.559 175.534 176.117 -0.039 0.000 1.012 159 I CA -0.518 60.783 61.300 0.001 0.000 1.195 159 I CB 0.670 38.680 38.000 0.017 0.000 1.350 159 I HN 0.474 nan 8.210 nan 0.000 0.464 160 L N 6.637 127.804 121.223 -0.094 0.000 2.326 160 L HA 0.422 4.760 4.340 -0.003 0.000 0.278 160 L C -0.083 176.798 176.870 0.017 0.000 1.092 160 L CA -0.313 54.436 54.840 -0.152 0.000 0.810 160 L CB 0.761 42.565 42.059 -0.425 0.000 1.153 160 L HN 0.509 nan 8.230 nan 0.000 0.439 161 N N 1.669 120.383 118.700 0.022 0.000 2.397 161 N HA 0.753 5.491 4.740 -0.003 0.000 0.291 161 N C -0.158 175.409 175.510 0.095 0.000 1.065 161 N CA 0.077 53.179 53.050 0.087 0.000 0.884 161 N CB 2.466 40.987 38.487 0.057 0.000 1.551 161 N HN 0.892 nan 8.380 nan 0.000 0.487 162 G N 1.230 110.120 108.800 0.150 0.000 2.298 162 G HA2 0.014 3.973 3.960 -0.003 0.000 0.309 162 G HA3 0.014 3.973 3.960 -0.003 0.000 0.309 162 G C -1.892 173.144 174.900 0.227 0.000 1.279 162 G CA -0.784 44.402 45.100 0.143 0.000 1.042 162 G HN 0.807 nan 8.290 nan 0.000 0.480 163 N N -0.265 118.559 118.700 0.206 0.000 2.610 163 N HA 0.641 5.380 4.740 -0.003 0.000 0.264 163 N C -1.335 174.326 175.510 0.252 0.000 1.348 163 N CA -0.742 52.461 53.050 0.254 0.000 0.819 163 N CB 2.347 40.942 38.487 0.179 0.000 1.521 163 N HN 0.591 nan 8.380 nan 0.000 0.497 164 K N 0.294 120.866 120.400 0.287 0.000 2.295 164 K HA 0.609 4.927 4.320 -0.003 0.000 0.239 164 K C -1.312 175.451 176.600 0.273 0.000 0.991 164 K CA -0.444 56.006 56.287 0.272 0.000 0.845 164 K CB 1.573 34.244 32.500 0.284 0.000 1.197 164 K HN 0.594 nan 8.250 nan 0.000 0.441 165 F N -0.904 119.077 119.950 0.052 0.000 2.643 165 F HA 0.266 4.791 4.527 -0.004 0.000 0.314 165 F C -0.595 175.236 175.800 0.052 0.000 1.096 165 F CA -0.300 57.630 58.000 -0.117 0.000 0.953 165 F CB 1.170 39.960 39.000 -0.350 0.000 1.345 165 F HN 0.727 nan 8.300 nan 0.000 0.468 166 W N 3.079 124.285 121.300 -0.156 0.000 3.750 166 W HA -0.207 4.452 4.660 -0.001 0.000 0.329 166 W C -0.709 175.795 176.519 -0.023 0.000 1.247 166 W CA -0.494 56.832 57.345 -0.030 0.000 0.698 166 W CB -1.472 28.074 29.460 0.143 0.000 2.324 166 W HN 0.058 nan 8.180 nan 0.000 1.357 167 I N 1.325 121.949 120.570 0.091 0.000 2.347 167 I HA 0.082 4.250 4.170 -0.003 0.000 0.294 167 I C 1.290 177.455 176.117 0.080 0.000 1.090 167 I CA 0.096 61.458 61.300 0.104 0.000 1.314 167 I CB -0.447 37.607 38.000 0.089 0.000 1.423 167 I HN -0.164 nan 8.210 nan 0.000 0.503 168 T N 6.659 121.279 114.554 0.109 0.000 2.916 168 T HA 0.077 4.425 4.350 -0.003 0.000 0.303 168 T C 1.118 175.874 174.700 0.093 0.000 1.025 168 T CA 0.123 62.283 62.100 0.099 0.000 1.142 168 T CB 0.042 68.982 68.868 0.120 0.000 0.947 168 T HN 0.691 nan 8.240 nan 0.000 0.544 169 N N 0.389 119.132 118.700 0.071 0.000 2.863 169 N HA -0.240 4.498 4.740 -0.003 0.000 0.245 169 N C 1.547 177.082 175.510 0.042 0.000 1.001 169 N CA 0.305 53.387 53.050 0.053 0.000 0.901 169 N CB -1.087 37.460 38.487 0.100 0.000 1.124 169 N HN 0.819 nan 8.380 nan 0.000 0.582 170 G N 1.671 110.494 108.800 0.038 0.000 2.553 170 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.218 170 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.218 170 G C -0.867 174.040 174.900 0.012 0.000 1.195 170 G CA 1.583 46.706 45.100 0.037 0.000 0.779 170 G HN 0.354 nan 8.290 nan 0.000 0.577 171 P HA 0.096 nan 4.420 nan 0.000 0.230 171 P C 0.755 178.024 177.300 -0.052 0.000 1.158 171 P CA 1.037 64.097 63.100 -0.067 0.000 0.769 171 P CB 0.214 31.868 31.700 -0.077 0.000 0.807 172 D N -1.075 119.305 120.400 -0.033 0.000 2.423 172 D HA 0.105 4.744 4.640 -0.003 0.000 0.212 172 D C 0.769 177.062 176.300 -0.012 0.000 1.060 172 D CA 0.007 53.981 54.000 -0.043 0.000 0.872 172 D CB 0.099 40.846 40.800 -0.089 0.000 1.012 172 D HN 0.028 nan 8.370 nan 0.000 0.503 173 A N 1.865 124.701 122.820 0.026 0.000 2.545 173 A HA -0.017 4.302 4.320 -0.003 0.000 0.253 173 A C 0.850 178.439 177.584 0.009 0.000 1.074 173 A CA 0.274 52.339 52.037 0.046 0.000 0.760 173 A CB 0.297 19.339 19.000 0.071 0.000 1.005 173 A HN -0.026 nan 8.150 nan 0.000 0.506 174 D N 1.015 121.370 120.400 -0.074 0.000 2.305 174 D HA 0.066 4.704 4.640 -0.003 0.000 0.206 174 D C 0.276 176.409 176.300 -0.279 0.000 0.974 174 D CA 1.095 54.946 54.000 -0.248 0.000 0.871 174 D CB 0.594 41.034 40.800 -0.599 0.000 0.947 174 D HN 0.349 nan 8.370 nan 0.000 0.516 175 V N 1.041 120.836 119.914 -0.198 0.000 2.686 175 V HA 0.476 4.594 4.120 -0.003 0.000 0.306 175 V C -1.929 174.075 176.094 -0.150 0.000 1.065 175 V CA -0.629 61.550 62.300 -0.200 0.000 0.894 175 V CB 1.930 33.623 31.823 -0.215 0.000 1.004 175 V HN -0.167 nan 8.190 nan 0.000 0.424 176 L N 6.658 127.766 121.223 -0.191 0.000 2.409 176 L HA 0.633 4.971 4.340 -0.003 0.000 0.262 176 L C -0.549 176.198 176.870 -0.205 0.000 0.992 176 L CA -0.257 54.494 54.840 -0.149 0.000 0.817 176 L CB 2.208 44.205 42.059 -0.104 0.000 1.350 176 L HN 0.514 nan 8.230 nan 0.000 0.411 177 I N 2.777 123.234 120.570 -0.189 0.000 2.306 177 I HA 0.412 4.580 4.170 -0.003 0.000 0.288 177 I C -0.725 175.215 176.117 -0.294 0.000 1.036 177 I CA -0.627 60.507 61.300 -0.278 0.000 1.221 177 I CB 1.274 39.096 38.000 -0.297 0.000 1.385 177 I HN 0.208 nan 8.210 nan 0.000 0.472 178 V N 6.911 126.648 119.914 -0.294 0.000 2.547 178 V HA 0.349 4.467 4.120 -0.003 0.000 0.299 178 V C -0.733 175.192 176.094 -0.281 0.000 1.040 178 V CA -0.685 61.488 62.300 -0.212 0.000 0.913 178 V CB 1.653 33.361 31.823 -0.191 0.000 0.992 178 V HN 0.370 nan 8.190 nan 0.000 0.449 179 Y N 2.433 122.727 120.300 -0.011 0.000 2.331 179 Y HA 0.750 5.298 4.550 -0.003 0.000 0.338 179 Y C 0.391 176.300 175.900 0.016 0.000 0.992 179 Y CA -0.360 57.737 58.100 -0.006 0.000 1.121 179 Y CB 1.836 40.287 38.460 -0.015 0.000 1.184 179 Y HN 0.763 nan 8.280 nan 0.000 0.469 180 A N 3.052 125.990 122.820 0.196 0.000 2.539 180 A HA 0.625 4.943 4.320 -0.003 0.000 0.296 180 A C -1.161 176.508 177.584 0.140 0.000 1.073 180 A CA -1.229 50.888 52.037 0.133 0.000 0.700 180 A CB 1.316 20.346 19.000 0.050 0.000 1.296 180 A HN 0.501 nan 8.150 nan 0.000 0.405 181 K N 2.206 122.664 120.400 0.096 0.000 2.336 181 K HA 0.165 4.483 4.320 -0.003 0.000 0.290 181 K C 0.934 177.597 176.600 0.105 0.000 1.067 181 K CA 0.629 56.967 56.287 0.086 0.000 0.962 181 K CB 0.425 32.964 32.500 0.064 0.000 1.008 181 K HN 0.844 nan 8.250 nan 0.000 0.467 182 T N -1.481 113.143 114.554 0.117 0.000 3.009 182 T HA -0.048 4.300 4.350 -0.003 0.000 0.258 182 T C 0.537 175.310 174.700 0.121 0.000 1.063 182 T CA 0.306 62.498 62.100 0.154 0.000 1.139 182 T CB 0.202 69.159 68.868 0.149 0.000 0.890 182 T HN 0.316 nan 8.240 nan 0.000 0.471 183 D N 0.467 120.918 120.400 0.085 0.000 2.432 183 D HA 0.355 4.993 4.640 -0.003 0.000 0.265 183 D C 0.709 177.040 176.300 0.052 0.000 1.160 183 D CA -0.521 53.519 54.000 0.066 0.000 0.911 183 D CB 0.380 41.213 40.800 0.055 0.000 1.052 183 D HN 0.109 nan 8.370 nan 0.000 0.508 184 L N 1.745 122.999 121.223 0.051 0.000 2.465 184 L HA 0.081 4.419 4.340 -0.003 0.000 0.224 184 L C 1.777 178.667 176.870 0.033 0.000 1.145 184 L CA 0.851 55.716 54.840 0.041 0.000 0.834 184 L CB 0.051 42.135 42.059 0.041 0.000 0.944 184 L HN 0.399 nan 8.230 nan 0.000 0.451 185 A N -0.384 122.455 122.820 0.032 0.000 2.535 185 A HA 0.544 4.862 4.320 -0.003 0.000 0.273 185 A C 1.011 178.608 177.584 0.022 0.000 1.267 185 A CA -0.063 51.989 52.037 0.025 0.000 0.940 185 A CB -0.181 18.833 19.000 0.024 0.000 1.101 185 A HN 0.165 nan 8.150 nan 0.000 0.521 186 A N -0.130 122.705 122.820 0.025 0.000 2.565 186 A HA 0.368 4.686 4.320 -0.003 0.000 0.237 186 A C 1.531 179.124 177.584 0.015 0.000 1.053 186 A CA 0.282 52.331 52.037 0.021 0.000 0.755 186 A CB 0.055 19.068 19.000 0.022 0.000 0.980 186 A HN 0.546 nan 8.150 nan 0.000 0.506 187 V N 3.102 123.023 119.914 0.011 0.000 2.215 187 V HA -0.125 3.993 4.120 -0.003 0.000 0.246 187 V C -1.165 174.934 176.094 0.007 0.000 1.047 187 V CA 2.066 64.371 62.300 0.008 0.000 0.999 187 V CB -1.810 30.016 31.823 0.005 0.000 0.635 187 V HN 0.838 nan 8.190 nan 0.000 0.450 188 P HA 0.400 nan 4.420 nan 0.000 0.293 188 P C 0.283 177.588 177.300 0.008 0.000 1.313 188 P CA 0.249 63.352 63.100 0.005 0.000 0.787 188 P CB 1.361 33.062 31.700 0.001 0.000 0.910 189 A N 3.213 126.038 122.820 0.010 0.000 1.997 189 A HA -0.245 4.074 4.320 -0.003 0.000 0.221 189 A C 2.034 179.626 177.584 0.013 0.000 1.172 189 A CA 2.458 54.503 52.037 0.013 0.000 0.645 189 A CB -1.580 17.428 19.000 0.013 0.000 0.813 189 A HN 0.584 nan 8.150 nan 0.000 0.454 190 S N -0.268 115.437 115.700 0.008 0.000 2.465 190 S HA -0.166 4.302 4.470 -0.003 0.000 0.241 190 S C 1.486 176.095 174.600 0.015 0.000 1.000 190 S CA 1.239 59.444 58.200 0.007 0.000 0.964 190 S CB -0.380 62.822 63.200 0.004 0.000 0.763 190 S HN 0.680 nan 8.310 nan 0.000 0.512 191 R N 0.952 121.461 120.500 0.015 0.000 2.391 191 R HA 0.220 4.558 4.340 -0.003 0.000 0.249 191 R C 1.139 177.454 176.300 0.025 0.000 0.957 191 R CA 0.355 56.465 56.100 0.017 0.000 1.093 191 R CB 0.066 30.372 30.300 0.010 0.000 1.156 191 R HN 0.490 nan 8.270 nan 0.000 0.526 192 G N 0.367 109.185 108.800 0.029 0.000 4.100 192 G HA2 0.265 4.224 3.960 -0.003 0.000 0.294 192 G HA3 0.265 4.224 3.960 -0.003 0.000 0.294 192 G C -0.042 174.886 174.900 0.047 0.000 1.040 192 G CA -0.228 44.896 45.100 0.040 0.000 0.829 192 G HN 0.032 nan 8.290 nan 0.000 0.505 193 I N 1.083 121.677 120.570 0.040 0.000 2.441 193 I HA 0.479 4.647 4.170 -0.003 0.000 0.295 193 I C -0.520 175.607 176.117 0.016 0.000 0.994 193 I CA -0.427 60.903 61.300 0.050 0.000 1.144 193 I CB 2.541 40.573 38.000 0.054 0.000 1.314 193 I HN -0.126 nan 8.210 nan 0.000 0.445 194 T N 4.482 119.019 114.554 -0.028 0.000 2.916 194 T HA 0.621 4.969 4.350 -0.003 0.000 0.298 194 T C -0.565 173.906 174.700 -0.382 0.000 1.031 194 T CA -0.575 61.362 62.100 -0.271 0.000 0.993 194 T CB 1.856 70.407 68.868 -0.527 0.000 1.045 194 T HN 0.615 nan 8.240 nan 0.000 0.454 195 A N 2.628 125.154 122.820 -0.490 0.000 2.301 195 A HA 0.859 5.178 4.320 -0.003 0.000 0.312 195 A C -1.061 176.063 177.584 -0.765 0.000 1.182 195 A CA -0.430 51.261 52.037 -0.577 0.000 0.826 195 A CB 0.104 18.755 19.000 -0.583 0.000 1.134 195 A HN 0.679 nan 8.150 nan 0.000 0.501 196 F N 0.424 120.146 119.950 -0.381 0.000 2.579 196 F HA 0.570 5.095 4.527 -0.002 0.000 0.324 196 F C 0.146 175.751 175.800 -0.324 0.000 1.058 196 F CA -0.573 57.235 58.000 -0.320 0.000 0.944 196 F CB 2.049 40.860 39.000 -0.315 0.000 1.245 196 F HN 0.333 nan 8.300 nan 0.000 0.477 197 I N 3.594 124.126 120.570 -0.063 0.000 2.412 197 I HA 0.281 4.449 4.170 -0.003 0.000 0.279 197 I C -0.490 175.531 176.117 -0.160 0.000 1.063 197 I CA -0.776 60.398 61.300 -0.210 0.000 1.193 197 I CB 0.829 38.642 38.000 -0.311 0.000 1.370 197 I HN 0.333 nan 8.210 nan 0.000 0.479 198 V N 3.411 123.209 119.914 -0.194 0.000 2.743 198 V HA 0.543 4.662 4.120 -0.003 0.000 0.301 198 V C -0.116 175.855 176.094 -0.205 0.000 1.057 198 V CA -0.133 62.048 62.300 -0.199 0.000 1.006 198 V CB 1.682 33.326 31.823 -0.299 0.000 1.024 198 V HN 0.687 nan 8.190 nan 0.000 0.473 199 E N 1.796 121.927 120.200 -0.115 0.000 2.281 199 E HA 0.426 4.774 4.350 -0.003 0.000 0.262 199 E C -1.132 175.502 176.600 0.057 0.000 0.933 199 E CA -1.092 55.283 56.400 -0.042 0.000 0.809 199 E CB 2.211 31.939 29.700 0.048 0.000 1.242 199 E HN 0.763 nan 8.360 nan 0.000 0.418 200 K N 0.164 120.612 120.400 0.081 0.000 2.368 200 K HA 0.235 4.553 4.320 -0.003 0.000 0.282 200 K C 0.519 177.191 176.600 0.120 0.000 1.035 200 K CA 1.006 57.402 56.287 0.181 0.000 0.973 200 K CB 0.333 32.871 32.500 0.063 0.000 0.957 200 K HN 0.747 nan 8.250 nan 0.000 0.474 201 G N 3.302 112.181 108.800 0.131 0.000 2.195 201 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.224 201 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.224 201 G C 0.089 175.041 174.900 0.087 0.000 0.990 201 G CA -0.213 44.928 45.100 0.068 0.000 0.639 201 G HN 0.553 nan 8.290 nan 0.000 0.514 202 M N 1.975 121.668 119.600 0.155 0.000 2.268 202 M HA 0.255 4.733 4.480 -0.003 0.000 0.349 202 M C -2.145 174.225 176.300 0.118 0.000 1.485 202 M CA -1.141 54.234 55.300 0.126 0.000 1.094 202 M CB 0.135 32.816 32.600 0.134 0.000 1.843 202 M HN -0.085 nan 8.290 nan 0.000 0.460 203 P HA -0.014 nan 4.420 nan 0.000 0.261 203 P C 0.805 178.142 177.300 0.061 0.000 1.183 203 P CA 1.051 64.174 63.100 0.037 0.000 0.761 203 P CB 0.502 32.212 31.700 0.016 0.000 0.785 204 G N 2.618 111.440 108.800 0.037 0.000 2.279 204 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.223 204 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.223 204 G C -0.134 174.786 174.900 0.035 0.000 1.015 204 G CA -0.386 44.745 45.100 0.053 0.000 0.621 204 G HN 0.548 nan 8.290 nan 0.000 0.506 205 F N 3.754 123.607 119.950 -0.162 0.000 2.411 205 F HA 0.686 5.211 4.527 -0.002 0.000 0.355 205 F C 0.397 176.000 175.800 -0.327 0.000 1.117 205 F CA -0.663 57.080 58.000 -0.428 0.000 1.139 205 F CB 1.326 40.100 39.000 -0.377 0.000 1.120 205 F HN 0.604 nan 8.300 nan 0.000 0.493 206 S N 3.249 118.419 115.700 -0.883 0.000 2.618 206 S HA 0.865 5.333 4.470 -0.003 0.000 0.277 206 S C -0.637 173.507 174.600 -0.761 0.000 1.138 206 S CA -0.423 57.307 58.200 -0.782 0.000 0.844 206 S CB 1.670 64.637 63.200 -0.388 0.000 1.127 206 S HN 0.856 nan 8.310 nan 0.000 0.474 207 T N -1.148 113.078 114.554 -0.546 0.000 2.907 207 T HA 0.778 5.126 4.350 -0.003 0.000 0.292 207 T C -0.018 174.540 174.700 -0.238 0.000 1.043 207 T CA -0.620 61.263 62.100 -0.362 0.000 1.003 207 T CB 1.488 70.167 68.868 -0.315 0.000 1.084 207 T HN 0.595 nan 8.240 nan 0.000 0.483 208 S N 0.410 115.996 115.700 -0.190 0.000 2.666 208 S HA 0.522 4.991 4.470 -0.003 0.000 0.279 208 S C 0.041 174.556 174.600 -0.142 0.000 1.149 208 S CA -1.035 57.075 58.200 -0.150 0.000 1.020 208 S CB 0.365 63.488 63.200 -0.129 0.000 1.127 208 S HN 0.960 nan 8.310 nan 0.000 0.537 209 K N 1.236 121.567 120.400 -0.115 0.000 2.218 209 K HA 0.293 4.611 4.320 -0.003 0.000 0.276 209 K C -0.237 176.298 176.600 -0.108 0.000 1.022 209 K CA -0.710 55.519 56.287 -0.098 0.000 0.946 209 K CB 0.207 32.664 32.500 -0.070 0.000 1.000 209 K HN 0.482 nan 8.250 nan 0.000 0.468 210 K N 2.564 122.912 120.400 -0.088 0.000 2.494 210 K HA -0.012 4.306 4.320 -0.003 0.000 0.273 210 K C -0.625 175.936 176.600 -0.066 0.000 0.970 210 K CA -0.204 56.036 56.287 -0.078 0.000 0.963 210 K CB 0.156 32.627 32.500 -0.048 0.000 0.913 210 K HN 0.505 nan 8.250 nan 0.000 0.502 211 L N 1.225 122.415 121.223 -0.056 0.000 2.375 211 L HA 0.154 4.492 4.340 -0.003 0.000 0.271 211 L C 0.064 176.944 176.870 0.017 0.000 1.107 211 L CA -0.787 54.042 54.840 -0.018 0.000 0.806 211 L CB 0.916 42.979 42.059 0.008 0.000 1.146 211 L HN 0.750 nan 8.230 nan 0.000 0.447 212 D N 2.701 123.119 120.400 0.030 0.000 2.441 212 D HA 0.215 4.853 4.640 -0.003 0.000 0.221 212 D C -0.540 175.793 176.300 0.054 0.000 1.156 212 D CA -0.206 53.812 54.000 0.030 0.000 0.896 212 D CB 0.452 41.265 40.800 0.023 0.000 1.028 212 D HN 0.328 nan 8.370 nan 0.000 0.509 213 K N 2.320 122.750 120.400 0.050 0.000 2.139 213 K HA 0.248 4.566 4.320 -0.003 0.000 0.243 213 K C 0.915 177.531 176.600 0.027 0.000 0.983 213 K CA -0.963 55.360 56.287 0.059 0.000 0.890 213 K CB 1.904 34.443 32.500 0.065 0.000 1.090 213 K HN 0.161 nan 8.250 nan 0.000 0.445 214 L N 0.370 121.605 121.223 0.022 0.000 2.201 214 L HA 0.071 4.410 4.340 -0.003 0.000 0.212 214 L C 0.505 177.367 176.870 -0.013 0.000 1.105 214 L CA 1.764 56.605 54.840 0.001 0.000 0.775 214 L CB -0.128 41.931 42.059 0.000 0.000 0.913 214 L HN 0.774 nan 8.230 nan 0.000 0.440 215 G N -4.070 104.721 108.800 -0.015 0.000 2.721 215 G HA2 0.446 4.404 3.960 -0.003 0.000 0.296 215 G HA3 0.446 4.404 3.960 -0.003 0.000 0.296 215 G C -0.288 174.598 174.900 -0.024 0.000 1.383 215 G CA -0.129 44.956 45.100 -0.024 0.000 0.788 215 G HN -0.115 nan 8.290 nan 0.000 0.500 216 M N -1.066 118.518 119.600 -0.027 0.000 2.762 216 M HA -0.146 4.333 4.480 -0.003 0.000 0.190 216 M C 0.548 176.848 176.300 -0.001 0.000 0.586 216 M CA 0.691 55.979 55.300 -0.019 0.000 0.620 216 M CB -1.929 30.644 32.600 -0.045 0.000 2.269 216 M HN 0.679 nan 8.290 nan 0.000 0.563 217 R N 0.614 121.111 120.500 -0.004 0.000 2.458 217 R HA 0.321 4.659 4.340 -0.003 0.000 0.303 217 R C 1.499 177.799 176.300 0.001 0.000 1.013 217 R CA 0.911 57.011 56.100 -0.000 0.000 1.026 217 R CB -0.013 30.282 30.300 -0.009 0.000 0.948 217 R HN 0.565 nan 8.270 nan 0.000 0.417 218 G N 1.264 110.074 108.800 0.017 0.000 2.255 218 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.196 218 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.196 218 G C 0.069 175.002 174.900 0.055 0.000 0.998 218 G CA -0.110 45.010 45.100 0.033 0.000 0.656 218 G HN 0.556 nan 8.290 nan 0.000 0.490 219 S N 1.502 117.229 115.700 0.045 0.000 2.461 219 S HA 0.529 4.998 4.470 -0.003 0.000 0.322 219 S C 0.025 174.654 174.600 0.047 0.000 1.063 219 S CA -0.635 57.603 58.200 0.064 0.000 1.120 219 S CB 0.104 63.347 63.200 0.071 0.000 0.968 219 S HN 0.303 nan 8.310 nan 0.000 0.467 220 N N 3.777 122.499 118.700 0.035 0.000 2.438 220 N HA 0.143 4.881 4.740 -0.003 0.000 0.267 220 N C -0.607 174.910 175.510 0.011 0.000 1.222 220 N CA 0.326 53.383 53.050 0.012 0.000 0.930 220 N CB 0.960 39.442 38.487 -0.010 0.000 1.083 220 N HN 0.454 nan 8.380 nan 0.000 0.476 221 T N 1.691 116.244 114.554 -0.001 0.000 2.809 221 T HA 0.543 4.892 4.350 -0.003 0.000 0.284 221 T C 0.271 174.901 174.700 -0.116 0.000 0.992 221 T CA -0.645 61.448 62.100 -0.011 0.000 0.957 221 T CB 0.527 69.434 68.868 0.065 0.000 0.942 221 T HN 0.724 nan 8.240 nan 0.000 0.439 222 C N 1.688 120.878 119.300 -0.185 0.000 3.318 222 C HA 0.817 5.276 4.460 -0.003 0.000 0.329 222 C C -0.755 173.962 174.990 -0.454 0.000 1.449 222 C CA -1.078 57.752 59.018 -0.312 0.000 1.397 222 C CB 1.279 28.900 27.740 -0.198 0.000 1.810 222 C HN 0.928 nan 8.230 nan 0.000 0.449 223 E N 0.557 120.471 120.200 -0.477 0.000 2.216 223 E HA 0.589 4.938 4.350 -0.003 0.000 0.279 223 E C -1.478 175.044 176.600 -0.130 0.000 0.997 223 E CA -0.462 55.712 56.400 -0.377 0.000 0.817 223 E CB 1.024 30.571 29.700 -0.254 0.000 1.096 223 E HN 0.550 nan 8.360 nan 0.000 0.393 224 L N 4.984 126.212 121.223 0.009 0.000 2.307 224 L HA 0.440 4.778 4.340 -0.003 0.000 0.282 224 L C -0.268 176.631 176.870 0.048 0.000 1.051 224 L CA -0.232 54.649 54.840 0.069 0.000 0.804 224 L CB 1.273 43.516 42.059 0.308 0.000 1.197 224 L HN 0.562 nan 8.230 nan 0.000 0.431 225 I N 3.285 123.767 120.570 -0.146 0.000 2.447 225 I HA 0.350 4.518 4.170 -0.003 0.000 0.287 225 I C -1.159 174.824 176.117 -0.224 0.000 1.023 225 I CA -0.307 60.940 61.300 -0.089 0.000 1.083 225 I CB 1.369 39.305 38.000 -0.106 0.000 1.245 225 I HN 0.311 nan 8.210 nan 0.000 0.434 226 F N 4.337 124.355 119.950 0.113 0.000 2.449 226 F HA 0.429 4.954 4.527 -0.003 0.000 0.342 226 F C 0.141 175.971 175.800 0.050 0.000 1.127 226 F CA -0.510 57.552 58.000 0.104 0.000 0.975 226 F CB 1.616 40.658 39.000 0.071 0.000 1.146 226 F HN 0.349 nan 8.300 nan 0.000 0.444 227 E N 3.226 123.530 120.200 0.174 0.000 2.518 227 E HA 0.194 4.543 4.350 -0.003 0.000 0.240 227 E C -1.189 175.464 176.600 0.089 0.000 0.996 227 E CA -0.456 56.005 56.400 0.102 0.000 0.768 227 E CB 0.761 30.489 29.700 0.047 0.000 1.329 227 E HN 0.535 nan 8.360 nan 0.000 0.408 228 D N 0.547 121.000 120.400 0.088 0.000 2.800 228 D HA -0.185 4.453 4.640 -0.003 0.000 0.232 228 D C -0.527 175.814 176.300 0.069 0.000 1.137 228 D CA 0.528 54.564 54.000 0.060 0.000 0.718 228 D CB -1.604 39.219 40.800 0.038 0.000 1.084 228 D HN 0.377 nan 8.370 nan 0.000 0.432 229 C N 1.374 120.749 119.300 0.124 0.000 2.624 229 C HA 0.158 4.617 4.460 -0.003 0.000 0.397 229 C C 1.012 176.031 174.990 0.048 0.000 1.331 229 C CA -0.462 58.645 59.018 0.149 0.000 1.716 229 C CB -0.536 27.439 27.740 0.392 0.000 2.452 229 C HN 0.143 nan 8.230 nan 0.000 0.586 230 K N 6.364 126.769 120.400 0.008 0.000 2.284 230 K HA 0.466 4.785 4.320 -0.003 0.000 0.287 230 K C -0.680 175.881 176.600 -0.064 0.000 1.081 230 K CA -0.101 56.155 56.287 -0.052 0.000 0.910 230 K CB 0.279 32.706 32.500 -0.122 0.000 1.088 230 K HN 0.729 nan 8.250 nan 0.000 0.478 231 I N 7.699 128.250 120.570 -0.032 0.000 2.378 231 I HA 0.290 4.459 4.170 -0.003 0.000 0.291 231 I C -1.975 174.261 176.117 0.198 0.000 0.992 231 I CA -2.726 58.581 61.300 0.011 0.000 1.154 231 I CB 1.852 39.767 38.000 -0.142 0.000 1.315 231 I HN 0.526 nan 8.210 nan 0.000 0.448 232 P HA 0.025 nan 4.420 nan 0.000 0.268 232 P C 0.422 177.960 177.300 0.396 0.000 1.205 232 P CA -0.083 63.270 63.100 0.422 0.000 0.771 232 P CB 1.265 33.141 31.700 0.293 0.000 0.858 233 A N 4.139 127.195 122.820 0.393 0.000 1.997 233 A HA -0.200 4.119 4.320 -0.003 0.000 0.221 233 A C 2.173 179.915 177.584 0.263 0.000 1.172 233 A CA 2.167 54.466 52.037 0.437 0.000 0.645 233 A CB -1.498 17.669 19.000 0.278 0.000 0.813 233 A HN 0.604 nan 8.150 nan 0.000 0.454 234 A N -0.783 122.154 122.820 0.195 0.000 2.216 234 A HA -0.049 4.270 4.320 -0.003 0.000 0.214 234 A C 1.418 179.075 177.584 0.122 0.000 1.160 234 A CA 1.397 53.512 52.037 0.130 0.000 0.725 234 A CB -0.513 18.555 19.000 0.113 0.000 0.784 234 A HN 0.552 nan 8.150 nan 0.000 0.472 235 N N -0.230 118.567 118.700 0.161 0.000 2.235 235 N HA 0.201 4.940 4.740 -0.003 0.000 0.209 235 N C 0.227 175.767 175.510 0.050 0.000 1.122 235 N CA -0.103 53.028 53.050 0.135 0.000 0.845 235 N CB 0.006 38.595 38.487 0.170 0.000 1.004 235 N HN 0.718 nan 8.380 nan 0.000 0.499 236 I N -1.700 118.842 120.570 -0.046 0.000 2.474 236 I HA 0.202 4.370 4.170 -0.003 0.000 0.287 236 I C -0.151 175.793 176.117 -0.288 0.000 1.048 236 I CA -0.527 60.567 61.300 -0.344 0.000 1.383 236 I CB 0.944 38.636 38.000 -0.513 0.000 1.412 236 I HN -0.204 nan 8.210 nan 0.000 0.531 237 L N 7.633 128.645 121.223 -0.351 0.000 2.313 237 L HA 0.380 4.719 4.340 -0.003 0.000 0.282 237 L C 1.123 177.821 176.870 -0.287 0.000 1.092 237 L CA 1.157 55.830 54.840 -0.278 0.000 0.831 237 L CB 0.483 42.368 42.059 -0.290 0.000 1.159 237 L HN 1.187 nan 8.230 nan 0.000 0.442 238 G N 4.101 112.725 108.800 -0.293 0.000 2.557 238 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.292 238 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.292 238 G C -0.111 174.383 174.900 -0.676 0.000 1.162 238 G CA -0.165 44.695 45.100 -0.400 0.000 0.964 238 G HN 0.691 nan 8.290 nan 0.000 0.541 239 H N 1.099 120.127 119.070 -0.070 0.000 2.895 239 H HA 0.531 5.085 4.556 -0.003 0.000 0.373 239 H C -0.046 175.215 175.328 -0.112 0.000 1.174 239 H CA -0.208 55.799 56.048 -0.068 0.000 1.144 239 H CB 1.639 31.389 29.762 -0.019 0.000 1.793 239 H HN 0.761 nan 8.280 nan 0.000 0.551 240 E N 1.032 121.245 120.200 0.022 0.000 2.415 240 E HA -0.085 4.263 4.350 -0.003 0.000 0.263 240 E C -0.224 176.379 176.600 0.006 0.000 0.995 240 E CA 0.337 56.709 56.400 -0.048 0.000 0.915 240 E CB 0.225 29.945 29.700 0.033 0.000 0.951 240 E HN 0.721 nan 8.360 nan 0.000 0.449 241 N N 2.363 121.050 118.700 -0.021 0.000 2.929 241 N HA -0.234 4.505 4.740 -0.003 0.000 0.234 241 N C -0.625 174.904 175.510 0.032 0.000 0.908 241 N CA 1.710 54.769 53.050 0.015 0.000 0.993 241 N CB -0.567 37.938 38.487 0.030 0.000 1.075 241 N HN 0.488 nan 8.380 nan 0.000 0.603 242 K N -0.150 120.281 120.400 0.051 0.000 2.965 242 K HA 0.343 4.662 4.320 -0.003 0.000 0.216 242 K C 1.308 177.986 176.600 0.129 0.000 1.164 242 K CA 0.304 56.651 56.287 0.100 0.000 1.153 242 K CB 0.607 33.184 32.500 0.129 0.000 1.045 242 K HN 0.325 nan 8.250 nan 0.000 0.460 243 G N -0.028 108.821 108.800 0.081 0.000 2.608 243 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.210 243 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.210 243 G C 1.230 176.204 174.900 0.123 0.000 1.139 243 G CA -0.101 45.061 45.100 0.104 0.000 0.812 243 G HN 0.242 nan 8.290 nan 0.000 0.529 244 V N 0.191 120.151 119.914 0.076 0.000 2.568 244 V HA -0.190 3.929 4.120 -0.003 0.000 0.253 244 V C 2.162 178.288 176.094 0.053 0.000 1.072 244 V CA 1.925 64.232 62.300 0.011 0.000 1.084 244 V CB -0.478 31.357 31.823 0.019 0.000 0.676 244 V HN 0.481 nan 8.190 nan 0.000 0.469 245 Y N 1.123 121.414 120.300 -0.014 0.000 2.184 245 Y HA -0.112 4.436 4.550 -0.003 0.000 0.290 245 Y C 2.425 178.327 175.900 0.003 0.000 1.129 245 Y CA 2.272 60.367 58.100 -0.009 0.000 1.144 245 Y CB -0.608 37.856 38.460 0.005 0.000 0.995 245 Y HN 0.255 nan 8.280 nan 0.000 0.513 246 V N -0.945 118.859 119.914 -0.183 0.000 2.515 246 V HA -0.145 3.973 4.120 -0.003 0.000 0.250 246 V C 2.182 178.227 176.094 -0.081 0.000 1.058 246 V CA 1.591 63.771 62.300 -0.199 0.000 1.064 246 V CB -1.225 30.572 31.823 -0.044 0.000 0.675 246 V HN 0.401 nan 8.190 nan 0.000 0.461 247 L N 0.087 121.282 121.223 -0.046 0.000 1.976 247 L HA -0.043 4.295 4.340 -0.003 0.000 0.209 247 L C 2.477 179.234 176.870 -0.188 0.000 1.071 247 L CA 2.496 57.194 54.840 -0.237 0.000 0.746 247 L CB -0.872 40.821 42.059 -0.610 0.000 0.890 247 L HN 0.195 nan 8.230 nan 0.000 0.432 248 M N 0.012 119.516 119.600 -0.159 0.000 2.159 248 M HA -0.133 4.345 4.480 -0.003 0.000 0.263 248 M C 2.472 178.694 176.300 -0.131 0.000 1.063 248 M CA 1.835 57.066 55.300 -0.116 0.000 1.110 248 M CB -1.651 30.922 32.600 -0.044 0.000 1.374 248 M HN 0.665 nan 8.290 nan 0.000 0.411 249 S N -0.109 115.469 115.700 -0.204 0.000 2.368 249 S HA -0.044 4.424 4.470 -0.003 0.000 0.224 249 S C 2.148 176.649 174.600 -0.165 0.000 1.029 249 S CA 1.214 59.285 58.200 -0.214 0.000 0.988 249 S CB -1.375 61.603 63.200 -0.369 0.000 0.838 249 S HN 0.505 nan 8.310 nan 0.000 0.462 250 G N 1.889 110.604 108.800 -0.142 0.000 2.422 250 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.218 250 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.218 250 G C 1.320 176.158 174.900 -0.103 0.000 1.146 250 G CA 0.864 45.905 45.100 -0.099 0.000 0.769 250 G HN 0.412 nan 8.290 nan 0.000 0.547 251 L N 1.163 122.322 121.223 -0.105 0.000 2.081 251 L HA -0.101 4.238 4.340 -0.003 0.000 0.212 251 L C 2.362 179.161 176.870 -0.118 0.000 1.080 251 L CA 1.770 56.550 54.840 -0.100 0.000 0.754 251 L CB -0.444 41.556 42.059 -0.099 0.000 0.893 251 L HN 0.142 nan 8.230 nan 0.000 0.433 252 D N -1.010 119.307 120.400 -0.138 0.000 2.117 252 D HA -0.130 4.508 4.640 -0.003 0.000 0.198 252 D C 2.400 178.571 176.300 -0.215 0.000 0.982 252 D CA 1.055 54.956 54.000 -0.165 0.000 0.828 252 D CB -0.154 40.545 40.800 -0.168 0.000 0.967 252 D HN 0.272 nan 8.370 nan 0.000 0.464 253 L N 0.761 121.837 121.223 -0.244 0.000 2.141 253 L HA -0.119 4.219 4.340 -0.003 0.000 0.209 253 L C 2.463 179.186 176.870 -0.246 0.000 1.094 253 L CA 0.898 55.535 54.840 -0.338 0.000 0.763 253 L CB -0.331 41.526 42.059 -0.336 0.000 0.908 253 L HN 0.069 nan 8.230 nan 0.000 0.437 254 E N 0.817 120.917 120.200 -0.166 0.000 2.023 254 E HA -0.260 4.089 4.350 -0.003 0.000 0.196 254 E C 2.334 178.857 176.600 -0.129 0.000 1.003 254 E CA 1.429 57.757 56.400 -0.120 0.000 0.809 254 E CB 0.031 29.686 29.700 -0.075 0.000 0.755 254 E HN 0.347 nan 8.360 nan 0.000 0.449 255 R N 0.025 120.448 120.500 -0.128 0.000 2.105 255 R HA -0.178 4.161 4.340 -0.003 0.000 0.239 255 R C 2.583 178.785 176.300 -0.164 0.000 1.135 255 R CA 1.323 57.346 56.100 -0.128 0.000 0.967 255 R CB -0.491 29.736 30.300 -0.122 0.000 0.861 255 R HN 0.260 nan 8.270 nan 0.000 0.442 256 L N 0.591 121.696 121.223 -0.198 0.000 1.976 256 L HA -0.141 4.197 4.340 -0.003 0.000 0.209 256 L C 2.103 178.867 176.870 -0.178 0.000 1.071 256 L CA 1.675 56.390 54.840 -0.209 0.000 0.746 256 L CB -0.465 41.434 42.059 -0.267 0.000 0.890 256 L HN -0.098 nan 8.230 nan 0.000 0.432 257 V N -0.538 119.256 119.914 -0.200 0.000 2.358 257 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 257 V C 2.505 178.498 176.094 -0.168 0.000 1.047 257 V CA 1.403 63.578 62.300 -0.207 0.000 1.035 257 V CB -0.652 30.943 31.823 -0.380 0.000 0.658 257 V HN 0.369 nan 8.190 nan 0.000 0.452 258 L N 0.577 121.703 121.223 -0.162 0.000 2.353 258 L HA -0.019 4.319 4.340 -0.003 0.000 0.220 258 L C 2.400 179.082 176.870 -0.313 0.000 1.133 258 L CA 1.700 56.439 54.840 -0.168 0.000 0.798 258 L CB -1.197 40.809 42.059 -0.089 0.000 0.922 258 L HN 0.305 nan 8.230 nan 0.000 0.445 259 A N -0.819 121.861 122.820 -0.234 0.000 2.172 259 A HA 0.012 4.330 4.320 -0.003 0.000 0.216 259 A C 2.358 179.834 177.584 -0.181 0.000 1.154 259 A CA 1.134 53.033 52.037 -0.231 0.000 0.701 259 A CB -0.905 17.997 19.000 -0.163 0.000 0.789 259 A HN 0.422 nan 8.150 nan 0.000 0.465 260 G N -0.370 108.355 108.800 -0.126 0.000 2.448 260 G HA2 0.107 4.065 3.960 -0.003 0.000 0.218 260 G HA3 0.107 4.065 3.960 -0.003 0.000 0.218 260 G C 1.416 176.278 174.900 -0.065 0.000 1.135 260 G CA 1.060 46.144 45.100 -0.027 0.000 0.784 260 G HN 0.596 nan 8.290 nan 0.000 0.543 261 G N 1.761 110.433 108.800 -0.213 0.000 2.511 261 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.216 261 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.216 261 G C -0.002 174.832 174.900 -0.110 0.000 1.218 261 G CA 1.226 46.220 45.100 -0.178 0.000 0.788 261 G HN 0.372 nan 8.290 nan 0.000 0.560 262 P HA -0.041 nan 4.420 nan 0.000 0.219 262 P C 1.891 179.167 177.300 -0.041 0.000 1.146 262 P CA 0.480 63.540 63.100 -0.067 0.000 0.808 262 P CB 0.000 31.634 31.700 -0.111 0.000 0.779 263 L N -0.876 120.316 121.223 -0.052 0.000 2.072 263 L HA -0.000 4.338 4.340 -0.003 0.000 0.205 263 L C 2.473 179.333 176.870 -0.016 0.000 1.079 263 L CA 2.137 56.964 54.840 -0.023 0.000 0.752 263 L CB -1.730 40.336 42.059 0.010 0.000 0.906 263 L HN -0.020 nan 8.230 nan 0.000 0.436 264 G N -0.990 107.811 108.800 0.001 0.000 2.402 264 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.216 264 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.216 264 G C 1.632 176.486 174.900 -0.077 0.000 1.162 264 G CA 0.781 45.878 45.100 -0.005 0.000 0.777 264 G HN 0.337 nan 8.290 nan 0.000 0.539 265 L N -0.188 121.000 121.223 -0.059 0.000 2.046 265 L HA -0.043 4.296 4.340 -0.003 0.000 0.208 265 L C 3.064 179.793 176.870 -0.235 0.000 1.077 265 L CA 1.027 55.779 54.840 -0.147 0.000 0.747 265 L CB -0.333 41.731 42.059 0.008 0.000 0.896 265 L HN 0.221 nan 8.230 nan 0.000 0.432 266 M N -1.007 118.520 119.600 -0.122 0.000 2.319 266 M HA -0.183 4.296 4.480 -0.003 0.000 0.265 266 M C 2.273 178.503 176.300 -0.118 0.000 1.068 266 M CA 1.255 56.494 55.300 -0.102 0.000 1.118 266 M CB -0.171 32.401 32.600 -0.046 0.000 1.395 266 M HN 0.191 nan 8.290 nan 0.000 0.435 267 Q N 0.792 120.520 119.800 -0.120 0.000 2.083 267 Q HA -0.001 4.338 4.340 -0.003 0.000 0.198 267 Q C 1.942 177.824 176.000 -0.198 0.000 0.969 267 Q CA 2.099 57.845 55.803 -0.095 0.000 0.838 267 Q CB -0.334 28.375 28.738 -0.047 0.000 0.900 267 Q HN 0.426 nan 8.270 nan 0.000 0.436 268 A N 0.251 122.855 122.820 -0.361 0.000 1.883 268 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 268 A C 2.239 179.329 177.584 -0.824 0.000 1.186 268 A CA 2.385 54.026 52.037 -0.662 0.000 0.624 268 A CB -1.458 16.943 19.000 -0.998 0.000 0.822 268 A HN 0.545 nan 8.150 nan 0.000 0.444 269 V N -1.384 118.109 119.914 -0.703 0.000 2.407 269 V HA -0.196 3.922 4.120 -0.003 0.000 0.248 269 V C 2.202 178.268 176.094 -0.047 0.000 1.055 269 V CA 2.106 64.237 62.300 -0.282 0.000 1.049 269 V CB -0.804 30.976 31.823 -0.072 0.000 0.662 269 V HN 0.477 nan 8.190 nan 0.000 0.455 270 L N 0.139 121.330 121.223 -0.052 0.000 2.083 270 L HA -0.124 4.215 4.340 -0.003 0.000 0.209 270 L C 2.590 179.511 176.870 0.085 0.000 1.083 270 L CA 2.025 56.899 54.840 0.056 0.000 0.752 270 L CB -0.867 41.228 42.059 0.061 0.000 0.899 270 L HN 0.355 nan 8.230 nan 0.000 0.433 271 D N -0.952 119.442 120.400 -0.009 0.000 2.265 271 D HA -0.174 4.465 4.640 -0.003 0.000 0.208 271 D C 1.852 178.340 176.300 0.314 0.000 0.977 271 D CA 1.354 55.398 54.000 0.074 0.000 0.871 271 D CB -0.010 40.768 40.800 -0.037 0.000 0.925 271 D HN 0.564 nan 8.370 nan 0.000 0.485 272 H N -1.289 117.937 119.070 0.260 0.000 2.422 272 H HA 0.110 4.665 4.556 -0.003 0.000 0.303 272 H C 1.902 177.536 175.328 0.511 0.000 1.033 272 H CA 0.802 57.094 56.048 0.406 0.000 1.335 272 H CB 0.371 30.397 29.762 0.439 0.000 1.458 272 H HN -0.052 nan 8.280 nan 0.000 0.556 273 T N 2.248 117.157 114.554 0.592 0.000 2.746 273 T HA -0.117 4.231 4.350 -0.003 0.000 0.267 273 T C 2.023 176.915 174.700 0.320 0.000 1.039 273 T CA 0.985 63.382 62.100 0.495 0.000 1.142 273 T CB -0.076 69.014 68.868 0.371 0.000 0.866 273 T HN 0.141 nan 8.240 nan 0.000 0.444 274 I N 2.061 122.796 120.570 0.275 0.000 2.099 274 I HA -0.099 4.070 4.170 -0.003 0.000 0.239 274 I C -0.323 175.999 176.117 0.340 0.000 1.066 274 I CA 1.361 62.817 61.300 0.260 0.000 1.324 274 I CB -2.635 35.481 38.000 0.193 0.000 1.037 274 I HN 0.216 nan 8.210 nan 0.000 0.401 275 P HA -0.225 nan 4.420 nan 0.000 0.217 275 P C 1.929 179.356 177.300 0.211 0.000 1.150 275 P CA 1.594 64.853 63.100 0.265 0.000 0.832 275 P CB -0.299 31.538 31.700 0.229 0.000 0.787 276 Y N 0.888 121.223 120.300 0.059 0.000 2.181 276 Y HA -0.146 4.402 4.550 -0.002 0.000 0.288 276 Y C 2.193 177.989 175.900 -0.173 0.000 1.146 276 Y CA 1.191 59.212 58.100 -0.132 0.000 1.164 276 Y CB -1.004 37.160 38.460 -0.493 0.000 0.982 276 Y HN -0.260 nan 8.280 nan 0.000 0.515 277 L N -0.239 120.934 121.223 -0.083 0.000 2.353 277 L HA -0.199 4.139 4.340 -0.003 0.000 0.220 277 L C 1.439 178.033 176.870 -0.460 0.000 1.133 277 L CA 1.573 56.248 54.840 -0.275 0.000 0.798 277 L CB -0.689 41.202 42.059 -0.281 0.000 0.922 277 L HN 0.372 nan 8.230 nan 0.000 0.445 278 H N -2.517 116.528 119.070 -0.041 0.000 2.505 278 H HA 0.336 4.891 4.556 -0.003 0.000 0.286 278 H C 1.147 176.422 175.328 -0.088 0.000 1.072 278 H CA 0.182 56.217 56.048 -0.021 0.000 1.141 278 H CB 0.909 30.690 29.762 0.032 0.000 1.550 278 H HN 0.115 nan 8.280 nan 0.000 0.547 279 V N -0.237 119.593 119.914 -0.139 0.000 3.102 279 V HA 0.031 4.149 4.120 -0.003 0.000 0.225 279 V C 0.854 176.785 176.094 -0.272 0.000 1.301 279 V CA -0.076 62.124 62.300 -0.167 0.000 1.308 279 V CB 0.604 32.342 31.823 -0.142 0.000 1.129 279 V HN 0.040 nan 8.190 nan 0.000 0.502 280 R N 2.312 122.507 120.500 -0.507 0.000 2.537 280 R HA 0.178 4.517 4.340 -0.003 0.000 0.280 280 R C -0.324 175.830 176.300 -0.242 0.000 1.058 280 R CA 0.737 56.558 56.100 -0.465 0.000 1.057 280 R CB 0.011 29.841 30.300 -0.785 0.000 0.973 280 R HN 0.508 nan 8.270 nan 0.000 0.438 281 E N 1.872 121.989 120.200 -0.138 0.000 2.266 281 E HA 0.702 5.050 4.350 -0.003 0.000 0.268 281 E C -1.360 175.255 176.600 0.025 0.000 0.879 281 E CA -1.136 55.229 56.400 -0.059 0.000 0.762 281 E CB 2.136 31.787 29.700 -0.081 0.000 1.199 281 E HN 0.685 nan 8.360 nan 0.000 0.422 282 A N 1.656 124.581 122.820 0.175 0.000 2.520 282 A HA 0.588 4.906 4.320 -0.003 0.000 0.298 282 A C -0.785 177.092 177.584 0.489 0.000 1.051 282 A CA -0.715 51.465 52.037 0.239 0.000 0.690 282 A CB 0.252 19.482 19.000 0.383 0.000 1.281 282 A HN 0.688 nan 8.150 nan 0.000 0.402 283 F N 0.452 120.475 119.950 0.122 0.000 3.084 283 F HA -0.223 4.303 4.527 -0.003 0.000 0.286 283 F C 1.640 177.509 175.800 0.115 0.000 0.855 283 F CA 1.829 59.907 58.000 0.129 0.000 1.091 283 F CB -1.361 37.740 39.000 0.169 0.000 1.177 283 F HN 2.153 nan 8.300 nan 0.000 0.542 284 G N -0.812 108.083 108.800 0.158 0.000 2.176 284 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.232 284 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.232 284 G C -0.013 174.882 174.900 -0.008 0.000 0.986 284 G CA 0.211 45.349 45.100 0.064 0.000 0.643 284 G HN 0.995 nan 8.290 nan 0.000 0.522 285 Q N -1.024 118.759 119.800 -0.029 0.000 2.590 285 Q HA 0.718 5.057 4.340 -0.003 0.000 0.295 285 Q C -1.121 174.716 176.000 -0.272 0.000 0.973 285 Q CA -1.249 54.414 55.803 -0.232 0.000 0.768 285 Q CB 0.968 29.485 28.738 -0.369 0.000 1.479 285 Q HN 0.013 nan 8.270 nan 0.000 0.419 286 K N 1.372 121.509 120.400 -0.438 0.000 2.448 286 K HA 0.089 4.408 4.320 -0.003 0.000 0.278 286 K C 1.181 177.628 176.600 -0.254 0.000 1.009 286 K CA 0.335 56.438 56.287 -0.306 0.000 0.995 286 K CB 0.221 32.554 32.500 -0.279 0.000 0.917 286 K HN 0.654 nan 8.250 nan 0.000 0.481 287 I N -0.567 119.967 120.570 -0.059 0.000 2.399 287 I HA -0.152 4.016 4.170 -0.003 0.000 0.254 287 I C 1.468 177.651 176.117 0.109 0.000 1.146 287 I CA 1.673 63.093 61.300 0.200 0.000 1.412 287 I CB -0.409 37.714 38.000 0.204 0.000 1.076 287 I HN 0.609 nan 8.210 nan 0.000 0.432 288 G N -0.197 108.560 108.800 -0.071 0.000 2.882 288 G HA2 -0.057 3.902 3.960 -0.003 0.000 0.206 288 G HA3 -0.057 3.902 3.960 -0.003 0.000 0.206 288 G C 1.144 176.037 174.900 -0.013 0.000 1.155 288 G CA 0.098 45.121 45.100 -0.128 0.000 0.800 288 G HN 0.635 nan 8.290 nan 0.000 0.524 289 H N -1.160 117.743 119.070 -0.278 0.000 2.652 289 H HA 0.221 4.775 4.556 -0.003 0.000 0.274 289 H C -0.278 174.860 175.328 -0.316 0.000 1.021 289 H CA -0.455 55.422 56.048 -0.286 0.000 1.187 289 H CB 0.579 30.131 29.762 -0.350 0.000 1.505 289 H HN 0.205 nan 8.280 nan 0.000 0.530 290 F N 1.439 121.433 119.950 0.073 0.000 2.394 290 F HA 0.138 4.664 4.527 -0.003 0.000 0.340 290 F C 1.642 177.443 175.800 0.002 0.000 1.105 290 F CA -0.462 57.549 58.000 0.018 0.000 1.124 290 F CB 1.314 40.307 39.000 -0.012 0.000 1.145 290 F HN -0.054 nan 8.300 nan 0.000 0.505 291 Q N 1.200 121.110 119.800 0.182 0.000 2.096 291 Q HA -0.227 4.112 4.340 -0.003 0.000 0.208 291 Q C 1.969 178.020 176.000 0.085 0.000 0.993 291 Q CA 1.554 57.414 55.803 0.095 0.000 0.862 291 Q CB -0.230 28.548 28.738 0.066 0.000 0.915 291 Q HN 0.577 nan 8.270 nan 0.000 0.416 292 L N -0.106 121.169 121.223 0.087 0.000 2.127 292 L HA -0.190 4.148 4.340 -0.003 0.000 0.211 292 L C 2.142 179.057 176.870 0.075 0.000 1.089 292 L CA 1.635 56.508 54.840 0.056 0.000 0.757 292 L CB -0.398 41.672 42.059 0.018 0.000 0.899 292 L HN 0.342 nan 8.230 nan 0.000 0.434 293 M N -1.872 117.797 119.600 0.115 0.000 2.334 293 M HA -0.078 4.400 4.480 -0.003 0.000 0.266 293 M C 2.123 178.468 176.300 0.075 0.000 1.082 293 M CA 1.076 56.439 55.300 0.104 0.000 1.141 293 M CB -0.731 31.955 32.600 0.142 0.000 1.380 293 M HN 0.338 nan 8.290 nan 0.000 0.440 294 Q N -0.384 119.456 119.800 0.067 0.000 2.119 294 Q HA -0.063 4.276 4.340 -0.003 0.000 0.201 294 Q C 2.124 178.157 176.000 0.055 0.000 0.972 294 Q CA 1.443 57.274 55.803 0.046 0.000 0.847 294 Q CB -0.357 28.397 28.738 0.026 0.000 0.903 294 Q HN 0.630 nan 8.270 nan 0.000 0.433 295 G N 1.381 110.214 108.800 0.056 0.000 2.422 295 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.218 295 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.218 295 G C 1.443 176.382 174.900 0.064 0.000 1.146 295 G CA 0.448 45.581 45.100 0.055 0.000 0.769 295 G HN 0.084 nan 8.290 nan 0.000 0.547 296 K N -0.004 120.437 120.400 0.068 0.000 2.057 296 K HA 0.015 4.334 4.320 -0.003 0.000 0.207 296 K C 2.625 179.280 176.600 0.092 0.000 1.049 296 K CA 1.042 57.375 56.287 0.076 0.000 0.931 296 K CB -0.390 32.160 32.500 0.082 0.000 0.714 296 K HN 0.376 nan 8.250 nan 0.000 0.440 297 M N 0.327 119.983 119.600 0.094 0.000 2.086 297 M HA -0.156 4.322 4.480 -0.003 0.000 0.261 297 M C 2.481 178.868 176.300 0.145 0.000 1.067 297 M CA 1.732 57.098 55.300 0.109 0.000 1.116 297 M CB -0.551 32.100 32.600 0.085 0.000 1.348 297 M HN 0.127 nan 8.290 nan 0.000 0.407 298 A N 0.777 123.673 122.820 0.128 0.000 1.873 298 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 298 A C 1.758 179.433 177.584 0.151 0.000 1.193 298 A CA 2.360 54.494 52.037 0.162 0.000 0.629 298 A CB -0.971 18.093 19.000 0.107 0.000 0.826 298 A HN 0.420 nan 8.150 nan 0.000 0.447 299 D N 0.103 120.564 120.400 0.100 0.000 2.092 299 D HA -0.199 4.439 4.640 -0.003 0.000 0.193 299 D C 2.214 178.557 176.300 0.072 0.000 0.994 299 D CA 2.039 56.081 54.000 0.070 0.000 0.828 299 D CB -0.506 40.327 40.800 0.053 0.000 0.963 299 D HN 0.714 nan 8.370 nan 0.000 0.450 300 M N -1.160 118.498 119.600 0.097 0.000 2.296 300 M HA -0.093 4.385 4.480 -0.003 0.000 0.265 300 M C 2.157 178.532 176.300 0.126 0.000 1.064 300 M CA 1.145 56.501 55.300 0.092 0.000 1.109 300 M CB -0.598 32.059 32.600 0.095 0.000 1.396 300 M HN -0.033 nan 8.290 nan 0.000 0.430 301 Y N 3.182 123.497 120.300 0.026 0.000 2.184 301 Y HA -0.157 4.392 4.550 -0.003 0.000 0.290 301 Y C 2.793 178.701 175.900 0.013 0.000 1.129 301 Y CA 2.295 60.408 58.100 0.020 0.000 1.144 301 Y CB -0.876 37.601 38.460 0.028 0.000 0.995 301 Y HN 0.484 nan 8.280 nan 0.000 0.513 302 T N -1.503 112.957 114.554 -0.156 0.000 2.821 302 T HA -0.132 4.216 4.350 -0.003 0.000 0.267 302 T C 2.012 176.625 174.700 -0.144 0.000 1.046 302 T CA 1.378 63.336 62.100 -0.236 0.000 1.139 302 T CB -0.445 68.368 68.868 -0.092 0.000 0.871 302 T HN 0.305 nan 8.240 nan 0.000 0.454 303 R N 0.323 120.786 120.500 -0.062 0.000 2.096 303 R HA 0.109 4.447 4.340 -0.003 0.000 0.235 303 R C 2.561 178.838 176.300 -0.038 0.000 1.127 303 R CA 1.084 57.166 56.100 -0.030 0.000 0.968 303 R CB -0.514 29.769 30.300 -0.029 0.000 0.861 303 R HN 0.345 nan 8.270 nan 0.000 0.440 304 L N 0.226 121.411 121.223 -0.065 0.000 2.072 304 L HA -0.131 4.208 4.340 -0.003 0.000 0.205 304 L C 1.969 178.765 176.870 -0.123 0.000 1.079 304 L CA 1.503 56.304 54.840 -0.066 0.000 0.752 304 L CB -0.181 41.863 42.059 -0.024 0.000 0.906 304 L HN 0.234 nan 8.230 nan 0.000 0.436 305 M N 0.022 119.490 119.600 -0.220 0.000 2.099 305 M HA -0.108 4.370 4.480 -0.003 0.000 0.262 305 M C 2.518 178.719 176.300 -0.166 0.000 1.067 305 M CA 1.689 56.837 55.300 -0.254 0.000 1.124 305 M CB -1.580 30.760 32.600 -0.433 0.000 1.353 305 M HN 0.329 nan 8.290 nan 0.000 0.410 306 A N -0.268 122.486 122.820 -0.110 0.000 1.851 306 A HA -0.204 4.114 4.320 -0.003 0.000 0.216 306 A C 2.532 180.131 177.584 0.026 0.000 1.195 306 A CA 2.051 54.064 52.037 -0.040 0.000 0.622 306 A CB -1.400 17.615 19.000 0.025 0.000 0.831 306 A HN 0.577 nan 8.150 nan 0.000 0.444 307 C N -1.487 117.868 119.300 0.092 0.000 2.413 307 C HA -0.056 4.402 4.460 -0.003 0.000 0.277 307 C C 2.798 177.798 174.990 0.017 0.000 1.265 307 C CA 1.289 60.404 59.018 0.161 0.000 1.752 307 C CB -1.416 26.403 27.740 0.132 0.000 1.998 307 C HN 0.714 nan 8.230 nan 0.000 0.489 308 R N 0.745 121.161 120.500 -0.140 0.000 2.070 308 R HA -0.131 4.207 4.340 -0.003 0.000 0.233 308 R C 2.418 178.425 176.300 -0.488 0.000 1.137 308 R CA 1.596 57.441 56.100 -0.426 0.000 0.945 308 R CB -0.281 29.720 30.300 -0.499 0.000 0.845 308 R HN 0.467 nan 8.270 nan 0.000 0.430 309 Q N -0.672 118.979 119.800 -0.249 0.000 2.124 309 Q HA -0.206 4.132 4.340 -0.003 0.000 0.202 309 Q C 1.841 177.887 176.000 0.077 0.000 0.977 309 Q CA 1.315 57.065 55.803 -0.089 0.000 0.850 309 Q CB -0.777 27.928 28.738 -0.056 0.000 0.901 309 Q HN 0.401 nan 8.270 nan 0.000 0.429 310 Y N 1.320 121.571 120.300 -0.080 0.000 2.036 310 Y HA -0.206 4.343 4.550 -0.003 0.000 0.273 310 Y C 2.395 178.293 175.900 -0.003 0.000 1.135 310 Y CA 1.136 59.203 58.100 -0.056 0.000 1.106 310 Y CB -0.862 37.550 38.460 -0.081 0.000 0.976 310 Y HN -0.032 nan 8.280 nan 0.000 0.483 311 V N 0.170 120.111 119.914 0.044 0.000 2.407 311 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 311 V C 2.173 178.376 176.094 0.182 0.000 1.055 311 V CA 2.008 64.300 62.300 -0.013 0.000 1.049 311 V CB -0.780 31.039 31.823 -0.007 0.000 0.662 311 V HN 0.485 nan 8.190 nan 0.000 0.455 312 Y N 1.124 121.428 120.300 0.006 0.000 2.114 312 Y HA -0.133 4.415 4.550 -0.003 0.000 0.284 312 Y C 2.590 178.504 175.900 0.024 0.000 1.143 312 Y CA 1.773 59.884 58.100 0.019 0.000 1.135 312 Y CB -1.158 37.320 38.460 0.030 0.000 0.980 312 Y HN 0.385 nan 8.280 nan 0.000 0.499 313 N N -0.264 118.566 118.700 0.217 0.000 2.120 313 N HA -0.141 4.598 4.740 -0.003 0.000 0.188 313 N C 2.078 177.641 175.510 0.089 0.000 1.024 313 N CA 1.294 54.425 53.050 0.136 0.000 0.852 313 N CB -0.792 37.772 38.487 0.129 0.000 1.003 313 N HN 0.140 nan 8.380 nan 0.000 0.424 314 V N 1.362 121.312 119.914 0.060 0.000 2.407 314 V HA -0.179 3.939 4.120 -0.003 0.000 0.248 314 V C 2.317 178.397 176.094 -0.023 0.000 1.055 314 V CA 1.745 64.035 62.300 -0.017 0.000 1.049 314 V CB -0.901 30.852 31.823 -0.117 0.000 0.662 314 V HN 0.311 nan 8.190 nan 0.000 0.455 315 A N -0.390 122.434 122.820 0.008 0.000 1.898 315 A HA -0.195 4.124 4.320 -0.003 0.000 0.216 315 A C 2.292 179.912 177.584 0.060 0.000 1.181 315 A CA 1.682 53.736 52.037 0.029 0.000 0.620 315 A CB -0.370 18.651 19.000 0.035 0.000 0.819 315 A HN 0.525 nan 8.150 nan 0.000 0.442 316 K N -0.213 120.218 120.400 0.051 0.000 2.026 316 K HA -0.103 4.215 4.320 -0.003 0.000 0.208 316 K C 2.327 178.967 176.600 0.066 0.000 1.048 316 K CA 1.217 57.535 56.287 0.052 0.000 0.929 316 K CB -0.365 32.167 32.500 0.053 0.000 0.713 316 K HN 0.431 nan 8.250 nan 0.000 0.439 317 A N 1.162 124.022 122.820 0.067 0.000 1.933 317 A HA -0.185 4.134 4.320 -0.003 0.000 0.218 317 A C 2.438 180.074 177.584 0.087 0.000 1.175 317 A CA 1.517 53.608 52.037 0.089 0.000 0.628 317 A CB -0.967 18.087 19.000 0.090 0.000 0.814 317 A HN 0.425 nan 8.150 nan 0.000 0.444 318 c N -0.163 118.463 118.600 0.044 0.000 2.422 318 c HA -0.075 4.493 4.570 -0.003 0.000 0.279 318 c C 2.160 176.338 174.090 0.146 0.000 1.305 318 c CA 0.940 57.296 56.329 0.045 0.000 1.757 318 c CB -1.094 41.390 42.510 -0.042 0.000 1.962 318 c HN 0.588 nan 8.230 nan 0.000 0.499 319 D N 0.583 121.078 120.400 0.160 0.000 2.264 319 D HA -0.076 4.563 4.640 -0.003 0.000 0.208 319 D C 1.930 178.284 176.300 0.090 0.000 0.966 319 D CA 0.893 54.974 54.000 0.136 0.000 0.864 319 D CB -0.430 40.417 40.800 0.077 0.000 0.933 319 D HN 0.545 nan 8.370 nan 0.000 0.499 320 E N -0.166 120.087 120.200 0.088 0.000 2.502 320 E HA 0.099 4.447 4.350 -0.003 0.000 0.194 320 E C 1.320 177.971 176.600 0.085 0.000 1.062 320 E CA 0.355 56.800 56.400 0.075 0.000 0.867 320 E CB 0.500 30.245 29.700 0.075 0.000 0.888 320 E HN 0.337 nan 8.360 nan 0.000 0.510 321 G N 1.715 110.578 108.800 0.105 0.000 2.144 321 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.218 321 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.218 321 G C -0.066 174.922 174.900 0.147 0.000 0.988 321 G CA 0.125 45.287 45.100 0.103 0.000 0.659 321 G HN 0.361 nan 8.290 nan 0.000 0.522 322 H N 0.137 119.218 119.070 0.019 0.000 2.697 322 H HA 0.690 5.245 4.556 -0.003 0.000 0.270 322 H C -0.242 175.078 175.328 -0.013 0.000 1.188 322 H CA -0.559 55.491 56.048 0.004 0.000 1.322 322 H CB -0.041 29.726 29.762 0.008 0.000 1.405 322 H HN 0.269 nan 8.280 nan 0.000 0.502 323 c N 2.862 121.384 118.600 -0.131 0.000 2.529 323 c HA 0.838 5.407 4.570 -0.003 0.000 0.329 323 c C -0.412 173.547 174.090 -0.219 0.000 1.194 323 c CA -0.291 55.905 56.329 -0.222 0.000 1.779 323 c CB 1.355 43.772 42.510 -0.156 0.000 2.322 323 c HN 0.973 nan 8.230 nan 0.000 0.500 324 T N -1.070 113.347 114.554 -0.228 0.000 2.982 324 T HA 0.574 4.922 4.350 -0.003 0.000 0.321 324 T C 0.377 174.984 174.700 -0.156 0.000 1.229 324 T CA 0.063 62.062 62.100 -0.168 0.000 1.044 324 T CB 1.434 70.194 68.868 -0.179 0.000 1.184 324 T HN 0.817 nan 8.240 nan 0.000 0.477 325 A N 2.322 125.067 122.820 -0.124 0.000 1.908 325 A HA -0.100 4.219 4.320 -0.003 0.000 0.218 325 A C 2.158 179.662 177.584 -0.133 0.000 1.181 325 A CA 2.012 53.978 52.037 -0.120 0.000 0.627 325 A CB -0.829 18.115 19.000 -0.093 0.000 0.818 325 A HN 1.018 nan 8.150 nan 0.000 0.445 326 K N -1.053 119.256 120.400 -0.152 0.000 2.211 326 K HA -0.107 4.212 4.320 -0.003 0.000 0.203 326 K C 0.995 177.508 176.600 -0.144 0.000 1.050 326 K CA 1.584 57.768 56.287 -0.171 0.000 0.945 326 K CB -0.232 32.105 32.500 -0.272 0.000 0.732 326 K HN 0.396 nan 8.250 nan 0.000 0.451 327 D N 0.657 120.967 120.400 -0.151 0.000 2.213 327 D HA -0.015 4.624 4.640 -0.003 0.000 0.205 327 D C 1.778 177.962 176.300 -0.194 0.000 0.961 327 D CA 0.841 54.755 54.000 -0.143 0.000 0.853 327 D CB 0.076 40.787 40.800 -0.149 0.000 0.967 327 D HN 0.315 nan 8.370 nan 0.000 0.496 328 C N 1.207 120.393 119.300 -0.190 0.000 2.457 328 C HA 0.041 4.500 4.460 -0.003 0.000 0.278 328 C C 2.913 177.798 174.990 -0.174 0.000 1.309 328 C CA 0.667 59.564 59.018 -0.201 0.000 1.735 328 C CB -0.718 26.906 27.740 -0.194 0.000 1.992 328 C HN 0.331 nan 8.230 nan 0.000 0.493 329 A N 0.991 123.729 122.820 -0.136 0.000 1.930 329 A HA 0.139 4.458 4.320 -0.003 0.000 0.217 329 A C 2.370 179.908 177.584 -0.077 0.000 1.175 329 A CA 1.917 53.896 52.037 -0.096 0.000 0.627 329 A CB -1.210 17.744 19.000 -0.077 0.000 0.815 329 A HN 0.519 nan 8.150 nan 0.000 0.443 330 G N 0.282 109.032 108.800 -0.082 0.000 2.480 330 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.216 330 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.216 330 G C 1.683 176.525 174.900 -0.097 0.000 1.200 330 G CA 2.446 47.539 45.100 -0.012 0.000 0.782 330 G HN 1.010 nan 8.290 nan 0.000 0.554 331 V N -0.177 119.467 119.914 -0.450 0.000 2.332 331 V HA -0.146 3.972 4.120 -0.003 0.000 0.248 331 V C 2.596 178.564 176.094 -0.209 0.000 1.055 331 V CA 1.959 63.869 62.300 -0.651 0.000 1.038 331 V CB -0.593 30.812 31.823 -0.695 0.000 0.651 331 V HN 0.358 nan 8.190 nan 0.000 0.450 332 I N -0.551 119.929 120.570 -0.151 0.000 2.353 332 I HA -0.083 4.085 4.170 -0.003 0.000 0.248 332 I C 2.315 178.427 176.117 -0.009 0.000 1.119 332 I CA 1.545 62.791 61.300 -0.090 0.000 1.417 332 I CB 0.056 37.993 38.000 -0.105 0.000 1.078 332 I HN 0.416 nan 8.210 nan 0.000 0.421 333 L N 0.218 121.456 121.223 0.025 0.000 1.989 333 L HA -0.293 4.045 4.340 -0.003 0.000 0.211 333 L C 2.320 179.263 176.870 0.122 0.000 1.071 333 L CA 2.133 57.016 54.840 0.071 0.000 0.749 333 L CB -1.054 41.059 42.059 0.090 0.000 0.890 333 L HN 0.301 nan 8.230 nan 0.000 0.431 334 Y N -0.141 120.193 120.300 0.057 0.000 2.133 334 Y HA -0.222 4.327 4.550 -0.003 0.000 0.287 334 Y C 2.743 178.678 175.900 0.058 0.000 1.134 334 Y CA 1.962 60.120 58.100 0.096 0.000 1.133 334 Y CB -0.454 38.149 38.460 0.238 0.000 0.987 334 Y HN 0.282 nan 8.280 nan 0.000 0.502 335 S N 0.138 115.937 115.700 0.166 0.000 2.359 335 S HA -0.256 4.212 4.470 -0.003 0.000 0.224 335 S C 2.277 176.869 174.600 -0.013 0.000 1.035 335 S CA 1.112 59.341 58.200 0.049 0.000 1.018 335 S CB -0.926 62.279 63.200 0.008 0.000 0.876 335 S HN 0.603 nan 8.310 nan 0.000 0.448 336 A N 1.815 124.634 122.820 -0.002 0.000 1.892 336 A HA -0.202 4.117 4.320 -0.003 0.000 0.218 336 A C 2.031 179.623 177.584 0.014 0.000 1.188 336 A CA 1.660 53.717 52.037 0.033 0.000 0.631 336 A CB -0.632 18.406 19.000 0.063 0.000 0.822 336 A HN 0.572 nan 8.150 nan 0.000 0.447 337 E N -1.051 119.131 120.200 -0.030 0.000 2.150 337 E HA -0.150 4.199 4.350 -0.003 0.000 0.193 337 E C 2.042 178.587 176.600 -0.092 0.000 0.985 337 E CA 1.072 57.437 56.400 -0.060 0.000 0.814 337 E CB -0.318 29.330 29.700 -0.087 0.000 0.752 337 E HN 0.691 nan 8.360 nan 0.000 0.466 338 C N 0.670 119.888 119.300 -0.136 0.000 2.457 338 C HA 0.026 4.485 4.460 -0.003 0.000 0.278 338 C C 2.915 177.875 174.990 -0.050 0.000 1.309 338 C CA 0.648 59.589 59.018 -0.128 0.000 1.735 338 C CB -0.782 26.859 27.740 -0.166 0.000 1.992 338 C HN 0.506 nan 8.230 nan 0.000 0.493 339 A N 0.520 123.327 122.820 -0.022 0.000 1.883 339 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 339 A C 2.189 179.789 177.584 0.028 0.000 1.186 339 A CA 2.644 54.688 52.037 0.011 0.000 0.624 339 A CB -1.169 17.857 19.000 0.044 0.000 0.822 339 A HN 0.554 nan 8.150 nan 0.000 0.444 340 T N -0.061 114.511 114.554 0.030 0.000 2.708 340 T HA -0.144 4.205 4.350 -0.003 0.000 0.266 340 T C 2.069 176.785 174.700 0.027 0.000 1.037 340 T CA 1.571 63.692 62.100 0.035 0.000 1.146 340 T CB -0.242 68.642 68.868 0.027 0.000 0.865 340 T HN 0.459 nan 8.240 nan 0.000 0.435 341 Q N 0.437 120.242 119.800 0.008 0.000 2.167 341 Q HA 0.033 4.371 4.340 -0.003 0.000 0.202 341 Q C 2.586 178.600 176.000 0.023 0.000 0.970 341 Q CA 0.714 56.523 55.803 0.009 0.000 0.855 341 Q CB -0.694 28.038 28.738 -0.011 0.000 0.911 341 Q HN 0.391 nan 8.270 nan 0.000 0.438 342 V N 1.093 121.019 119.914 0.020 0.000 2.379 342 V HA -0.188 3.930 4.120 -0.003 0.000 0.245 342 V C 2.345 178.473 176.094 0.057 0.000 1.044 342 V CA 1.622 63.942 62.300 0.034 0.000 1.036 342 V CB -0.942 30.891 31.823 0.017 0.000 0.664 342 V HN 0.300 nan 8.190 nan 0.000 0.453 343 A N -0.431 122.426 122.820 0.062 0.000 1.933 343 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 343 A C 2.129 179.771 177.584 0.098 0.000 1.175 343 A CA 1.752 53.851 52.037 0.103 0.000 0.628 343 A CB -0.548 18.523 19.000 0.120 0.000 0.814 343 A HN 0.412 nan 8.150 nan 0.000 0.444 344 L N 0.016 121.282 121.223 0.072 0.000 2.083 344 L HA -0.147 4.192 4.340 -0.003 0.000 0.209 344 L C 1.583 178.497 176.870 0.074 0.000 1.083 344 L CA 2.100 56.979 54.840 0.066 0.000 0.752 344 L CB -0.702 41.386 42.059 0.049 0.000 0.899 344 L HN 0.322 nan 8.230 nan 0.000 0.433 345 D N -1.175 119.271 120.400 0.077 0.000 2.224 345 D HA -0.070 4.568 4.640 -0.003 0.000 0.205 345 D C 2.107 178.483 176.300 0.126 0.000 0.965 345 D CA 1.106 55.160 54.000 0.089 0.000 0.852 345 D CB -0.211 40.638 40.800 0.081 0.000 0.947 345 D HN 0.402 nan 8.370 nan 0.000 0.494 346 G N 0.965 109.846 108.800 0.135 0.000 2.421 346 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.216 346 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.216 346 G C 1.771 176.768 174.900 0.162 0.000 1.171 346 G CA 0.318 45.528 45.100 0.182 0.000 0.775 346 G HN 0.265 nan 8.290 nan 0.000 0.543 347 I N 0.250 120.871 120.570 0.085 0.000 2.163 347 I HA -0.247 3.921 4.170 -0.003 0.000 0.243 347 I C 2.863 179.048 176.117 0.114 0.000 1.085 347 I CA 1.632 62.963 61.300 0.051 0.000 1.347 347 I CB -0.290 37.749 38.000 0.064 0.000 1.044 347 I HN 0.203 nan 8.210 nan 0.000 0.408 348 Q N 0.692 120.560 119.800 0.113 0.000 2.061 348 Q HA -0.215 4.123 4.340 -0.003 0.000 0.204 348 Q C 2.303 178.383 176.000 0.132 0.000 0.984 348 Q CA 2.189 58.053 55.803 0.102 0.000 0.846 348 Q CB -0.467 28.320 28.738 0.081 0.000 0.902 348 Q HN 0.560 nan 8.270 nan 0.000 0.421 349 C N -0.444 118.966 119.300 0.184 0.000 2.419 349 C HA -0.030 4.429 4.460 -0.003 0.000 0.283 349 C C 1.939 177.033 174.990 0.174 0.000 1.373 349 C CA 0.204 59.340 59.018 0.198 0.000 1.781 349 C CB -1.325 26.554 27.740 0.231 0.000 1.886 349 C HN 0.439 nan 8.230 nan 0.000 0.520 350 F N 0.772 120.661 119.950 -0.101 0.000 2.754 350 F HA 0.315 4.840 4.527 -0.002 0.000 0.297 350 F C 1.905 177.603 175.800 -0.169 0.000 1.122 350 F CA 0.850 58.627 58.000 -0.372 0.000 1.400 350 F CB -0.739 37.913 39.000 -0.578 0.000 1.117 350 F HN 0.377 nan 8.300 nan 0.000 0.587 351 G N 0.619 109.478 108.800 0.099 0.000 2.566 351 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.280 351 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.280 351 G C 1.409 176.331 174.900 0.037 0.000 1.225 351 G CA -0.038 45.099 45.100 0.060 0.000 0.966 351 G HN 0.530 nan 8.290 nan 0.000 0.560 352 G N -0.140 108.673 108.800 0.022 0.000 2.450 352 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.220 352 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.220 352 G C 1.556 176.469 174.900 0.022 0.000 1.130 352 G CA 1.699 46.819 45.100 0.034 0.000 0.760 352 G HN 0.689 nan 8.290 nan 0.000 0.557 353 N N 1.072 119.719 118.700 -0.090 0.000 2.166 353 N HA -0.089 4.650 4.740 -0.003 0.000 0.186 353 N C 2.327 177.596 175.510 -0.402 0.000 1.019 353 N CA 1.253 54.080 53.050 -0.372 0.000 0.856 353 N CB -0.596 37.464 38.487 -0.711 0.000 0.993 353 N HN 0.323 nan 8.380 nan 0.000 0.426 354 G N -1.331 107.368 108.800 -0.169 0.000 2.534 354 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.217 354 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.217 354 G C 1.198 176.080 174.900 -0.030 0.000 1.128 354 G CA 0.117 45.110 45.100 -0.177 0.000 0.784 354 G HN 0.344 nan 8.290 nan 0.000 0.542 355 Y N 1.382 121.629 120.300 -0.088 0.000 2.490 355 Y HA 0.358 4.906 4.550 -0.003 0.000 0.281 355 Y C 1.092 176.980 175.900 -0.020 0.000 1.174 355 Y CA -1.170 56.903 58.100 -0.045 0.000 1.295 355 Y CB 0.016 38.461 38.460 -0.025 0.000 1.062 355 Y HN 0.207 nan 8.280 nan 0.000 0.522 356 I N -2.933 117.646 120.570 0.016 0.000 2.607 356 I HA 0.371 4.539 4.170 -0.003 0.000 0.305 356 I C 0.379 176.495 176.117 -0.001 0.000 0.995 356 I CA -0.770 60.538 61.300 0.014 0.000 1.148 356 I CB 1.736 39.813 38.000 0.128 0.000 1.323 356 I HN -0.130 nan 8.210 nan 0.000 0.461 357 N N 1.765 120.437 118.700 -0.047 0.000 2.521 357 N HA -0.070 4.669 4.740 -0.003 0.000 0.188 357 N C 0.395 175.866 175.510 -0.064 0.000 1.146 357 N CA 0.231 53.236 53.050 -0.075 0.000 0.893 357 N CB -0.066 38.365 38.487 -0.093 0.000 0.975 357 N HN 0.616 nan 8.380 nan 0.000 0.451 358 D N -0.110 120.284 120.400 -0.010 0.000 2.277 358 D HA -0.026 4.612 4.640 -0.003 0.000 0.208 358 D C -0.157 175.956 176.300 -0.312 0.000 0.962 358 D CA 0.823 54.749 54.000 -0.124 0.000 0.865 358 D CB 0.161 40.910 40.800 -0.085 0.000 0.939 358 D HN 0.159 nan 8.370 nan 0.000 0.510 359 F N 0.332 120.188 119.950 -0.156 0.000 2.458 359 F HA 0.275 4.800 4.527 -0.003 0.000 0.330 359 F C -1.327 174.270 175.800 -0.338 0.000 1.082 359 F CA -2.272 55.585 58.000 -0.239 0.000 0.995 359 F CB 1.623 40.460 39.000 -0.272 0.000 1.170 359 F HN -0.270 nan 8.300 nan 0.000 0.478 360 P HA -0.060 nan 4.420 nan 0.000 0.249 360 P C 1.257 177.975 177.300 -0.971 0.000 1.229 360 P CA 0.752 63.495 63.100 -0.596 0.000 0.788 360 P CB 0.212 31.567 31.700 -0.577 0.000 1.072 361 M N 0.145 119.382 119.600 -0.605 0.000 2.144 361 M HA -0.053 4.426 4.480 -0.003 0.000 0.260 361 M C 2.255 178.391 176.300 -0.273 0.000 1.067 361 M CA 1.762 56.806 55.300 -0.426 0.000 1.095 361 M CB -2.410 29.899 32.600 -0.485 0.000 1.365 361 M HN 0.020 nan 8.290 nan 0.000 0.406 362 G N -0.913 107.727 108.800 -0.267 0.000 2.464 362 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.217 362 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.217 362 G C 1.869 176.670 174.900 -0.164 0.000 1.138 362 G CA 0.376 45.373 45.100 -0.172 0.000 0.793 362 G HN 0.433 nan 8.290 nan 0.000 0.539 363 R N -0.681 119.652 120.500 -0.278 0.000 2.075 363 R HA -0.015 4.323 4.340 -0.003 0.000 0.232 363 R C 2.176 178.453 176.300 -0.039 0.000 1.126 363 R CA 0.985 56.965 56.100 -0.201 0.000 0.963 363 R CB -0.307 29.822 30.300 -0.284 0.000 0.858 363 R HN 0.290 nan 8.270 nan 0.000 0.435 364 F N 0.923 120.862 119.950 -0.020 0.000 2.126 364 F HA -0.208 4.317 4.527 -0.003 0.000 0.299 364 F C 2.130 177.927 175.800 -0.005 0.000 1.096 364 F CA 0.792 58.786 58.000 -0.009 0.000 1.255 364 F CB -1.125 37.865 39.000 -0.017 0.000 0.997 364 F HN 0.115 nan 8.300 nan 0.000 0.479 365 L N 0.624 121.943 121.223 0.160 0.000 1.994 365 L HA -0.147 4.192 4.340 -0.003 0.000 0.208 365 L C 2.437 179.338 176.870 0.051 0.000 1.071 365 L CA 1.739 56.632 54.840 0.088 0.000 0.745 365 L CB -0.715 41.375 42.059 0.051 0.000 0.892 365 L HN -0.017 nan 8.230 nan 0.000 0.431 366 R N -0.340 120.173 120.500 0.021 0.000 2.091 366 R HA -0.159 4.180 4.340 -0.003 0.000 0.238 366 R C 1.915 178.212 176.300 -0.004 0.000 1.136 366 R CA 1.569 57.668 56.100 -0.002 0.000 0.959 366 R CB -0.573 29.712 30.300 -0.024 0.000 0.856 366 R HN 0.464 nan 8.270 nan 0.000 0.437 367 D N 0.545 120.958 120.400 0.022 0.000 2.084 367 D HA -0.085 4.553 4.640 -0.003 0.000 0.196 367 D C 1.907 178.188 176.300 -0.031 0.000 0.985 367 D CA 1.505 55.503 54.000 -0.002 0.000 0.826 367 D CB -0.481 40.364 40.800 0.074 0.000 0.978 367 D HN 0.183 nan 8.370 nan 0.000 0.456 368 A N 1.118 123.975 122.820 0.061 0.000 1.915 368 A HA -0.309 4.010 4.320 -0.003 0.000 0.220 368 A C 2.058 179.676 177.584 0.056 0.000 1.198 368 A CA 2.634 54.733 52.037 0.103 0.000 0.647 368 A CB -0.701 18.362 19.000 0.106 0.000 0.825 368 A HN 0.168 nan 8.150 nan 0.000 0.456 369 K N -0.376 120.032 120.400 0.014 0.000 2.218 369 K HA -0.146 4.172 4.320 -0.003 0.000 0.205 369 K C 1.630 178.201 176.600 -0.048 0.000 1.046 369 K CA 1.538 57.821 56.287 -0.006 0.000 0.933 369 K CB -0.587 31.906 32.500 -0.011 0.000 0.728 369 K HN 0.417 nan 8.250 nan 0.000 0.454 370 L N -0.179 120.966 121.223 -0.130 0.000 2.046 370 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 370 L C 1.484 178.250 176.870 -0.172 0.000 1.077 370 L CA 1.735 56.448 54.840 -0.212 0.000 0.747 370 L CB -0.713 41.130 42.059 -0.360 0.000 0.896 370 L HN 0.211 nan 8.230 nan 0.000 0.432 371 Y N 0.420 120.715 120.300 -0.009 0.000 2.569 371 Y HA -0.108 4.441 4.550 -0.002 0.000 0.293 371 Y C 2.203 178.089 175.900 -0.023 0.000 1.144 371 Y CA 0.959 59.051 58.100 -0.013 0.000 1.321 371 Y CB -0.629 37.830 38.460 -0.002 0.000 0.982 371 Y HN 0.434 nan 8.280 nan 0.000 0.558 372 E N -0.950 119.305 120.200 0.091 0.000 2.479 372 E HA 0.121 4.469 4.350 -0.003 0.000 0.193 372 E C 1.145 177.746 176.600 0.002 0.000 1.049 372 E CA 0.213 56.638 56.400 0.042 0.000 0.870 372 E CB 0.211 29.925 29.700 0.022 0.000 0.944 372 E HN 0.508 nan 8.360 nan 0.000 0.492 373 I N -0.997 119.562 120.570 -0.018 0.000 4.046 373 I HA 0.128 4.296 4.170 -0.003 0.000 0.285 373 I C 1.380 177.452 176.117 -0.074 0.000 1.183 373 I CA -0.158 61.100 61.300 -0.071 0.000 1.337 373 I CB 0.359 38.283 38.000 -0.127 0.000 1.478 373 I HN -0.079 nan 8.210 nan 0.000 0.452 374 G N 0.405 109.172 108.800 -0.054 0.000 2.483 374 G HA2 0.381 4.339 3.960 -0.003 0.000 0.248 374 G HA3 0.381 4.339 3.960 -0.003 0.000 0.248 374 G C 0.802 175.725 174.900 0.037 0.000 1.248 374 G CA 0.526 45.611 45.100 -0.026 0.000 0.838 374 G HN 0.625 nan 8.290 nan 0.000 0.566 375 A N -0.149 122.685 122.820 0.023 0.000 2.952 375 A HA 0.378 4.696 4.320 -0.003 0.000 0.252 375 A C 1.468 179.047 177.584 -0.008 0.000 1.323 375 A CA 1.477 53.524 52.037 0.017 0.000 0.957 375 A CB -1.545 17.480 19.000 0.041 0.000 1.130 375 A HN 3.095 nan 8.150 nan 0.000 0.799 376 G N -1.835 106.954 108.800 -0.019 0.000 3.225 376 G HA2 0.504 4.462 3.960 -0.003 0.000 0.686 376 G HA3 0.504 4.462 3.960 -0.003 0.000 0.686 376 G C 0.177 175.064 174.900 -0.021 0.000 1.105 376 G CA 0.317 45.401 45.100 -0.027 0.000 0.831 376 G HN 2.562 nan 8.290 nan 0.000 0.578 377 T N 0.534 115.069 114.554 -0.030 0.000 2.855 377 T HA 0.473 4.821 4.350 -0.003 0.000 0.314 377 T C 1.896 176.591 174.700 -0.009 0.000 1.077 377 T CA 0.632 62.717 62.100 -0.025 0.000 1.095 377 T CB 1.279 70.128 68.868 -0.032 0.000 0.987 377 T HN 1.162 nan 8.240 nan 0.000 0.546 378 S N 1.219 116.918 115.700 -0.001 0.000 2.387 378 S HA -0.156 4.312 4.470 -0.003 0.000 0.230 378 S C 1.971 176.577 174.600 0.010 0.000 1.035 378 S CA 1.685 59.891 58.200 0.010 0.000 1.014 378 S CB -0.511 62.696 63.200 0.013 0.000 0.836 378 S HN 0.831 nan 8.310 nan 0.000 0.466 379 E N 0.864 121.067 120.200 0.004 0.000 2.031 379 E HA -0.069 4.279 4.350 -0.003 0.000 0.193 379 E C 2.147 178.749 176.600 0.003 0.000 0.994 379 E CA 0.917 57.321 56.400 0.006 0.000 0.800 379 E CB -0.616 29.085 29.700 0.001 0.000 0.752 379 E HN 0.259 nan 8.360 nan 0.000 0.447 380 V N 0.940 120.851 119.914 -0.005 0.000 2.594 380 V HA -0.244 3.875 4.120 -0.003 0.000 0.253 380 V C 2.040 178.128 176.094 -0.011 0.000 1.069 380 V CA 1.738 64.032 62.300 -0.010 0.000 1.082 380 V CB -0.409 31.404 31.823 -0.018 0.000 0.680 380 V HN 0.194 nan 8.190 nan 0.000 0.469 381 R N -0.376 120.120 120.500 -0.007 0.000 2.119 381 R HA -0.020 4.318 4.340 -0.003 0.000 0.222 381 R C 2.485 178.787 176.300 0.003 0.000 1.088 381 R CA 0.920 57.016 56.100 -0.008 0.000 0.984 381 R CB -0.228 30.072 30.300 -0.002 0.000 0.884 381 R HN 0.446 nan 8.270 nan 0.000 0.447 382 R N 0.421 120.931 120.500 0.018 0.000 2.115 382 R HA 0.007 4.345 4.340 -0.003 0.000 0.226 382 R C 2.162 178.480 176.300 0.030 0.000 1.100 382 R CA 0.890 57.010 56.100 0.034 0.000 0.980 382 R CB -0.161 30.163 30.300 0.041 0.000 0.875 382 R HN 0.171 nan 8.270 nan 0.000 0.445 383 L N -0.076 121.157 121.223 0.016 0.000 2.056 383 L HA -0.136 4.203 4.340 -0.003 0.000 0.207 383 L C 2.257 179.126 176.870 -0.001 0.000 1.078 383 L CA 0.899 55.747 54.840 0.012 0.000 0.749 383 L CB -0.455 41.607 42.059 0.005 0.000 0.901 383 L HN 0.025 nan 8.230 nan 0.000 0.433 384 V N 0.361 120.264 119.914 -0.018 0.000 2.332 384 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 384 V C 2.302 178.354 176.094 -0.070 0.000 1.055 384 V CA 1.865 64.140 62.300 -0.042 0.000 1.038 384 V CB -0.298 31.494 31.823 -0.051 0.000 0.651 384 V HN 0.318 nan 8.190 nan 0.000 0.450 385 I N 0.386 120.918 120.570 -0.063 0.000 2.233 385 I HA -0.087 4.081 4.170 -0.003 0.000 0.243 385 I C 2.647 178.706 176.117 -0.097 0.000 1.093 385 I CA 1.572 62.798 61.300 -0.123 0.000 1.380 385 I CB -1.001 36.971 38.000 -0.046 0.000 1.067 385 I HN 0.382 nan 8.210 nan 0.000 0.413 386 G N 0.831 109.665 108.800 0.056 0.000 2.440 386 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.218 386 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.218 386 G C 1.813 176.784 174.900 0.118 0.000 1.154 386 G CA 0.534 45.733 45.100 0.165 0.000 0.767 386 G HN 0.282 nan 8.290 nan 0.000 0.552 387 R N 0.455 120.977 120.500 0.036 0.000 2.096 387 R HA 0.029 4.367 4.340 -0.003 0.000 0.235 387 R C 3.027 179.326 176.300 -0.002 0.000 1.127 387 R CA 1.036 57.149 56.100 0.021 0.000 0.968 387 R CB -0.355 29.945 30.300 -0.001 0.000 0.861 387 R HN 0.359 nan 8.270 nan 0.000 0.440 388 A N 0.771 123.541 122.820 -0.083 0.000 1.908 388 A HA -0.171 4.148 4.320 -0.003 0.000 0.218 388 A C 1.811 179.344 177.584 -0.085 0.000 1.181 388 A CA 1.293 53.242 52.037 -0.146 0.000 0.627 388 A CB -0.558 18.264 19.000 -0.297 0.000 0.818 388 A HN 0.185 nan 8.150 nan 0.000 0.445 389 F N 0.654 120.607 119.950 0.005 0.000 2.186 389 F HA -0.107 4.418 4.527 -0.003 0.000 0.299 389 F C 2.190 177.993 175.800 0.004 0.000 1.090 389 F CA 1.188 59.192 58.000 0.005 0.000 1.307 389 F CB -0.722 38.282 39.000 0.005 0.000 1.019 389 F HN 0.207 nan 8.300 nan 0.000 0.489 390 N N 0.255 119.068 118.700 0.187 0.000 2.166 390 N HA -0.137 4.602 4.740 -0.003 0.000 0.186 390 N C 2.030 177.584 175.510 0.072 0.000 1.019 390 N CA 1.365 54.478 53.050 0.105 0.000 0.856 390 N CB -0.654 37.876 38.487 0.071 0.000 0.993 390 N HN 0.254 nan 8.380 nan 0.000 0.426 391 A N 0.835 123.689 122.820 0.058 0.000 1.898 391 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 391 A C 0.831 178.442 177.584 0.045 0.000 1.181 391 A CA 1.205 53.264 52.037 0.036 0.000 0.620 391 A CB -0.558 18.452 19.000 0.015 0.000 0.819 391 A HN 0.491 nan 8.150 nan 0.000 0.442 392 D N 0.000 120.441 120.400 0.068 0.000 6.856 392 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 392 D CA 0.000 54.041 54.000 0.069 0.000 0.868 392 D CB 0.000 40.851 40.800 0.085 0.000 0.688 392 D HN 0.000 nan 8.370 nan 0.000 0.683