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 2xq4_1_D DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.201 177.300 -0.165 0.000 1.155 7 P CA 0.000 63.142 63.100 0.070 0.000 0.800 7 P CB 0.000 31.757 31.700 0.096 0.000 0.726 8 P HA 0.286 nan 4.420 nan 0.000 0.274 8 P C -2.500 174.284 177.300 -0.859 0.000 1.246 8 P CA -1.670 60.556 63.100 -1.457 0.000 0.795 8 P CB -0.281 30.857 31.700 -0.937 0.000 1.006 9 P HA 0.272 nan 4.420 nan 0.000 0.286 9 P C 0.086 177.211 177.300 -0.291 0.000 1.321 9 P CA -0.218 62.631 63.100 -0.418 0.000 0.790 9 P CB 0.065 31.591 31.700 -0.289 0.000 0.897 10 I N 2.793 123.246 120.570 -0.194 0.000 2.818 10 I HA 0.036 4.213 4.170 0.012 0.000 0.285 10 I C 1.226 177.282 176.117 -0.101 0.000 1.160 10 I CA 0.250 61.468 61.300 -0.135 0.000 1.370 10 I CB -0.328 37.615 38.000 -0.096 0.000 1.440 10 I HN 0.360 nan 8.210 nan 0.000 0.555 11 A N 5.690 128.451 122.820 -0.100 0.000 2.326 11 A HA 0.481 4.808 4.320 0.012 0.000 0.303 11 A C 0.492 178.046 177.584 -0.049 0.000 1.164 11 A CA -0.546 51.451 52.037 -0.066 0.000 0.929 11 A CB 0.690 19.650 19.000 -0.066 0.000 1.363 11 A HN 0.674 nan 8.150 nan 0.000 0.498 12 D N -1.100 119.280 120.400 -0.034 0.000 2.479 12 D HA 0.213 4.860 4.640 0.012 0.000 0.221 12 D C -0.014 176.271 176.300 -0.024 0.000 1.104 12 D CA 0.477 54.461 54.000 -0.028 0.000 0.849 12 D CB 0.774 41.562 40.800 -0.021 0.000 1.072 12 D HN 0.446 nan 8.370 nan 0.000 0.502 13 E N -0.256 119.930 120.200 -0.023 0.000 2.408 13 E HA 0.368 4.725 4.350 0.012 0.000 0.266 13 E C -2.650 173.938 176.600 -0.020 0.000 1.025 13 E CA -1.835 54.554 56.400 -0.020 0.000 0.881 13 E CB 0.483 30.176 29.700 -0.013 0.000 1.660 13 E HN -0.285 nan 8.360 nan 0.000 0.458 14 P HA 0.018 nan 4.420 nan 0.000 0.257 14 P C -0.274 177.027 177.300 0.001 0.000 1.189 14 P CA -0.054 63.040 63.100 -0.010 0.000 0.780 14 P CB -0.108 31.588 31.700 -0.007 0.000 0.772 15 L N 4.760 125.983 121.223 -0.000 0.000 2.477 15 L HA 0.135 4.482 4.340 0.012 0.000 0.272 15 L C -0.013 176.888 176.870 0.051 0.000 1.157 15 L CA 0.889 55.745 54.840 0.028 0.000 0.889 15 L CB -0.272 41.793 42.059 0.010 0.000 1.158 15 L HN 0.212 nan 8.230 nan 0.000 0.473 16 T N 5.272 119.870 114.554 0.073 0.000 2.794 16 T HA 0.401 4.759 4.350 0.012 0.000 0.296 16 T C -0.216 174.566 174.700 0.136 0.000 0.949 16 T CA -0.268 61.880 62.100 0.081 0.000 1.101 16 T CB 0.662 69.572 68.868 0.069 0.000 0.905 16 T HN 0.450 nan 8.240 nan 0.000 0.516 17 V N 5.806 125.789 119.914 0.115 0.000 2.398 17 V HA 0.344 4.471 4.120 0.012 0.000 0.286 17 V C 0.239 176.419 176.094 0.143 0.000 1.026 17 V CA -1.026 61.366 62.300 0.154 0.000 0.868 17 V CB 1.426 33.284 31.823 0.060 0.000 0.982 17 V HN 0.783 nan 8.190 nan 0.000 0.443 18 N N 3.292 122.103 118.700 0.186 0.000 2.437 18 N HA 0.402 5.149 4.740 0.012 0.000 0.259 18 N C 0.064 175.672 175.510 0.163 0.000 0.983 18 N CA -0.180 52.959 53.050 0.149 0.000 0.937 18 N CB 2.158 40.723 38.487 0.130 0.000 1.122 18 N HN 0.832 nan 8.380 nan 0.000 0.499 19 T N -1.078 113.569 114.554 0.155 0.000 2.923 19 T HA 0.866 5.224 4.350 0.012 0.000 0.281 19 T C 0.418 175.244 174.700 0.211 0.000 0.995 19 T CA -0.955 61.253 62.100 0.180 0.000 0.985 19 T CB 2.118 71.098 68.868 0.187 0.000 1.114 19 T HN 0.452 nan 8.240 nan 0.000 0.548 20 G N -0.090 108.829 108.800 0.198 0.000 2.503 20 G HA2 0.506 4.473 3.960 0.012 0.000 0.305 20 G HA3 0.506 4.473 3.960 0.012 0.000 0.305 20 G C -1.701 173.277 174.900 0.130 0.000 1.575 20 G CA -0.926 44.296 45.100 0.204 0.000 0.890 20 G HN 0.873 nan 8.290 nan 0.000 0.612 21 I N 1.619 122.251 120.570 0.104 0.000 2.439 21 I HA 0.264 4.441 4.170 0.012 0.000 0.285 21 I C -1.245 175.127 176.117 0.425 0.000 1.021 21 I CA -0.849 60.587 61.300 0.227 0.000 1.091 21 I CB 2.292 40.335 38.000 0.071 0.000 1.242 21 I HN 0.566 nan 8.210 nan 0.000 0.439 22 Y N 7.478 127.991 120.300 0.356 0.000 2.700 22 Y HA 0.428 4.985 4.550 0.012 0.000 0.333 22 Y C 0.019 176.034 175.900 0.191 0.000 1.036 22 Y CA -0.567 57.721 58.100 0.314 0.000 1.287 22 Y CB 0.475 39.157 38.460 0.369 0.000 1.132 22 Y HN 0.398 nan 8.280 nan 0.000 0.510 23 L N 7.154 128.393 121.223 0.026 0.000 2.667 23 L HA -0.129 4.218 4.340 0.012 0.000 0.278 23 L C 0.900 177.625 176.870 -0.241 0.000 1.217 23 L CA 0.778 55.539 54.840 -0.131 0.000 0.935 23 L CB 0.273 42.203 42.059 -0.215 0.000 1.193 23 L HN 0.759 nan 8.230 nan 0.000 0.493 24 I N 0.900 121.365 120.570 -0.174 0.000 3.039 24 I HA 0.106 4.283 4.170 0.012 0.000 0.270 24 I C 0.682 176.750 176.117 -0.082 0.000 1.150 24 I CA 0.628 61.847 61.300 -0.136 0.000 1.448 24 I CB 0.306 38.175 38.000 -0.219 0.000 1.197 24 I HN 0.556 nan 8.210 nan 0.000 0.450 25 E N -0.036 120.132 120.200 -0.052 0.000 2.292 25 E HA 0.402 4.759 4.350 0.012 0.000 0.272 25 E C -1.724 174.971 176.600 0.158 0.000 0.881 25 E CA -0.373 56.069 56.400 0.071 0.000 0.754 25 E CB 2.785 32.525 29.700 0.068 0.000 1.201 25 E HN -0.008 nan 8.360 nan 0.000 0.425 26 C N 2.861 122.288 119.300 0.212 0.000 2.561 26 C HA 0.893 5.360 4.460 0.012 0.000 0.319 26 C C -1.029 174.152 174.990 0.319 0.000 1.198 26 C CA -0.445 58.663 59.018 0.150 0.000 1.665 26 C CB 0.004 27.748 27.740 0.006 0.000 2.258 26 C HN 0.795 nan 8.230 nan 0.000 0.493 27 Y N -1.434 118.865 120.300 -0.003 0.000 2.891 27 Y HA 0.457 5.014 4.550 0.012 0.000 0.361 27 Y C 0.274 176.165 175.900 -0.014 0.000 1.255 27 Y CA -0.736 57.330 58.100 -0.057 0.000 1.103 27 Y CB -0.130 38.281 38.460 -0.081 0.000 1.454 27 Y HN 0.451 nan 8.280 nan 0.000 0.449 28 S N 0.723 116.495 115.700 0.119 0.000 3.410 28 S HA -0.232 4.246 4.470 0.012 0.000 0.369 28 S C -0.330 174.280 174.600 0.017 0.000 0.961 28 S CA 0.824 59.061 58.200 0.062 0.000 1.248 28 S CB -1.207 62.053 63.200 0.101 0.000 0.914 28 S HN 0.664 nan 8.310 nan 0.000 0.497 29 L N 1.963 123.200 121.223 0.023 0.000 2.433 29 L HA 0.165 4.512 4.340 0.012 0.000 0.275 29 L C 0.319 177.249 176.870 0.100 0.000 1.128 29 L CA 0.241 55.093 54.840 0.020 0.000 0.875 29 L CB 0.431 42.376 42.059 -0.189 0.000 1.171 29 L HN 0.198 nan 8.230 nan 0.000 0.463 30 D N 3.730 124.193 120.400 0.105 0.000 2.472 30 D HA 0.091 4.738 4.640 0.012 0.000 0.234 30 D C 0.349 176.748 176.300 0.166 0.000 1.088 30 D CA -0.361 53.712 54.000 0.120 0.000 0.882 30 D CB 1.197 42.043 40.800 0.077 0.000 1.037 30 D HN 0.622 nan 8.370 nan 0.000 0.520 31 D N 2.026 122.568 120.400 0.238 0.000 2.104 31 D HA -0.184 4.463 4.640 0.012 0.000 0.194 31 D C 1.918 178.360 176.300 0.237 0.000 0.994 31 D CA 1.068 55.284 54.000 0.361 0.000 0.830 31 D CB 0.465 41.500 40.800 0.392 0.000 0.959 31 D HN 0.262 nan 8.370 nan 0.000 0.452 32 K N 0.420 120.872 120.400 0.087 0.000 2.020 32 K HA -0.089 4.238 4.320 0.012 0.000 0.212 32 K C 2.075 178.716 176.600 0.068 0.000 1.050 32 K CA 1.366 57.665 56.287 0.021 0.000 0.929 32 K CB -0.489 32.007 32.500 -0.006 0.000 0.714 32 K HN 0.173 nan 8.250 nan 0.000 0.443 33 A N 0.634 123.502 122.820 0.079 0.000 2.123 33 A HA -0.057 4.270 4.320 0.012 0.000 0.214 33 A C 0.115 177.757 177.584 0.096 0.000 1.152 33 A CA 0.483 52.562 52.037 0.069 0.000 0.728 33 A CB -0.062 18.966 19.000 0.047 0.000 0.814 33 A HN 0.448 nan 8.150 nan 0.000 0.464 34 E N 0.121 120.406 120.200 0.141 0.000 2.340 34 E HA -0.166 4.192 4.350 0.012 0.000 0.240 34 E C 0.120 176.789 176.600 0.115 0.000 1.154 34 E CA 0.760 57.248 56.400 0.147 0.000 0.717 34 E CB -2.465 27.326 29.700 0.152 0.000 1.250 34 E HN 0.852 nan 8.360 nan 0.000 0.386 35 T N -2.109 112.511 114.554 0.111 0.000 2.716 35 T HA 0.859 5.216 4.350 0.012 0.000 0.286 35 T C -0.613 174.191 174.700 0.172 0.000 1.052 35 T CA -0.588 61.570 62.100 0.096 0.000 1.024 35 T CB 2.412 71.280 68.868 0.001 0.000 1.349 35 T HN 0.461 nan 8.240 nan 0.000 0.525 36 F N -1.741 118.125 119.950 -0.141 0.000 2.725 36 F HA 0.766 5.301 4.527 0.012 0.000 0.309 36 F C -1.954 173.670 175.800 -0.293 0.000 1.132 36 F CA -1.291 56.574 58.000 -0.224 0.000 0.957 36 F CB 1.094 39.931 39.000 -0.272 0.000 1.286 36 F HN 0.720 nan 8.300 nan 0.000 0.440 37 K N 2.231 122.323 120.400 -0.514 0.000 2.182 37 K HA 0.761 5.088 4.320 0.012 0.000 0.262 37 K C -1.414 174.654 176.600 -0.886 0.000 0.957 37 K CA -1.154 54.650 56.287 -0.805 0.000 0.842 37 K CB 2.453 34.427 32.500 -0.878 0.000 1.099 37 K HN 0.653 nan 8.250 nan 0.000 0.438 38 V N 2.095 121.647 119.914 -0.604 0.000 2.914 38 V HA 0.546 4.673 4.120 0.012 0.000 0.314 38 V C -1.707 174.228 176.094 -0.263 0.000 1.084 38 V CA -0.628 61.478 62.300 -0.323 0.000 0.963 38 V CB 2.148 33.883 31.823 -0.147 0.000 1.025 38 V HN 0.871 nan 8.190 nan 0.000 0.432 39 N N 3.611 122.193 118.700 -0.197 0.000 2.549 39 N HA 0.808 5.555 4.740 0.012 0.000 0.281 39 N C -0.909 174.343 175.510 -0.430 0.000 1.084 39 N CA 0.405 53.263 53.050 -0.320 0.000 0.862 39 N CB 1.744 40.184 38.487 -0.078 0.000 1.333 39 N HN 1.097 nan 8.380 nan 0.000 0.523 40 A N 1.843 124.193 122.820 -0.783 0.000 2.524 40 A HA 0.761 5.088 4.320 0.012 0.000 0.286 40 A C -1.522 175.916 177.584 -0.243 0.000 1.203 40 A CA -0.503 51.263 52.037 -0.451 0.000 0.736 40 A CB 0.700 19.604 19.000 -0.160 0.000 1.322 40 A HN 0.373 nan 8.150 nan 0.000 0.424 41 F N -0.107 119.958 119.950 0.191 0.000 2.385 41 F HA 0.603 5.138 4.527 0.012 0.000 0.336 41 F C -0.060 175.996 175.800 0.426 0.000 1.100 41 F CA -1.004 57.156 58.000 0.266 0.000 1.116 41 F CB 1.722 40.851 39.000 0.216 0.000 1.166 41 F HN 0.317 nan 8.300 nan 0.000 0.511 42 L N 2.893 124.475 121.223 0.597 0.000 2.325 42 L HA 0.526 4.873 4.340 0.012 0.000 0.281 42 L C -0.695 176.302 176.870 0.211 0.000 1.004 42 L CA -0.228 54.838 54.840 0.376 0.000 0.823 42 L CB 1.210 43.447 42.059 0.297 0.000 1.236 42 L HN 0.440 nan 8.230 nan 0.000 0.415 43 S N 6.343 122.158 115.700 0.191 0.000 2.474 43 S HA 0.754 5.231 4.470 0.012 0.000 0.321 43 S C -0.464 174.266 174.600 0.217 0.000 1.080 43 S CA -0.514 57.774 58.200 0.146 0.000 1.106 43 S CB 0.842 64.108 63.200 0.108 0.000 0.984 43 S HN 0.532 nan 8.310 nan 0.000 0.464 44 L N 2.443 123.860 121.223 0.324 0.000 2.323 44 L HA 0.862 5.209 4.340 0.012 0.000 0.265 44 L C -0.130 176.968 176.870 0.380 0.000 1.012 44 L CA -0.622 54.441 54.840 0.372 0.000 0.820 44 L CB 2.182 44.513 42.059 0.453 0.000 1.334 44 L HN 0.786 nan 8.230 nan 0.000 0.427 45 S N 0.128 116.077 115.700 0.415 0.000 2.558 45 S HA 0.714 5.191 4.470 0.012 0.000 0.277 45 S C -1.896 172.987 174.600 0.471 0.000 1.143 45 S CA -0.857 57.537 58.200 0.324 0.000 0.865 45 S CB 1.378 64.650 63.200 0.121 0.000 1.102 45 S HN 0.779 nan 8.310 nan 0.000 0.454 46 W N 1.217 122.557 121.300 0.065 0.000 3.153 46 W HA 0.657 5.324 4.660 0.012 0.000 0.316 46 W C -1.669 174.874 176.519 0.041 0.000 1.255 46 W CA -0.947 56.438 57.345 0.065 0.000 1.192 46 W CB 0.717 30.247 29.460 0.117 0.000 1.400 46 W HN 0.907 nan 8.180 nan 0.000 0.568 47 K N 2.129 122.613 120.400 0.140 0.000 2.284 47 K HA 0.238 4.565 4.320 0.012 0.000 0.287 47 K C -0.785 175.862 176.600 0.078 0.000 1.081 47 K CA -0.220 56.068 56.287 0.003 0.000 0.910 47 K CB 1.291 33.797 32.500 0.010 0.000 1.088 47 K HN 0.454 nan 8.250 nan 0.000 0.478 48 D N 4.956 125.323 120.400 -0.054 0.000 2.736 48 D HA 0.089 4.737 4.640 0.012 0.000 0.293 48 D C 1.100 177.365 176.300 -0.058 0.000 1.241 48 D CA -0.633 53.380 54.000 0.022 0.000 0.965 48 D CB 0.419 41.272 40.800 0.088 0.000 0.992 48 D HN 0.722 nan 8.370 nan 0.000 0.510 49 R N 0.879 121.351 120.500 -0.047 0.000 2.204 49 R HA -0.207 4.140 4.340 0.012 0.000 0.253 49 R C 1.770 178.039 176.300 -0.053 0.000 1.172 49 R CA 0.782 56.849 56.100 -0.055 0.000 0.994 49 R CB -0.392 29.887 30.300 -0.035 0.000 0.874 49 R HN 0.154 nan 8.270 nan 0.000 0.462 50 R N 1.719 122.190 120.500 -0.048 0.000 2.249 50 R HA -0.063 4.284 4.340 0.012 0.000 0.230 50 R C 1.025 177.302 176.300 -0.038 0.000 1.121 50 R CA 1.316 57.392 56.100 -0.040 0.000 0.997 50 R CB -0.081 30.192 30.300 -0.045 0.000 0.867 50 R HN 0.531 nan 8.270 nan 0.000 0.465 51 L N -3.177 118.004 121.223 -0.071 0.000 3.193 51 L HA 0.599 4.947 4.340 0.012 0.000 0.305 51 L C -0.206 176.579 176.870 -0.142 0.000 1.299 51 L CA -0.841 53.957 54.840 -0.070 0.000 0.904 51 L CB 0.939 42.933 42.059 -0.109 0.000 1.331 51 L HN -0.173 nan 8.230 nan 0.000 0.588 52 A N 1.221 123.978 122.820 -0.106 0.000 2.346 52 A HA 0.615 4.943 4.320 0.012 0.000 0.252 52 A C 0.021 177.659 177.584 0.090 0.000 1.089 52 A CA 0.031 51.995 52.037 -0.121 0.000 0.797 52 A CB 0.203 19.178 19.000 -0.041 0.000 1.047 52 A HN 0.675 nan 8.150 nan 0.000 0.494 53 F N -0.470 119.495 119.950 0.024 0.000 2.453 53 F HA 0.332 4.867 4.527 0.012 0.000 0.382 53 F C -0.464 175.346 175.800 0.016 0.000 1.495 53 F CA -1.761 56.256 58.000 0.028 0.000 1.071 53 F CB -1.738 37.292 39.000 0.050 0.000 1.577 53 F HN 0.687 nan 8.300 nan 0.000 0.508 54 D N 0.629 121.169 120.400 0.235 0.000 3.142 54 D HA -0.215 4.433 4.640 0.012 0.000 0.221 54 D C -1.795 174.474 176.300 -0.052 0.000 1.193 54 D CA 0.622 54.664 54.000 0.070 0.000 0.900 54 D CB -0.831 39.991 40.800 0.038 0.000 0.886 54 D HN 0.326 nan 8.370 nan 0.000 0.399 55 P HA -0.316 nan 4.420 nan 0.000 0.214 55 P C 1.651 178.872 177.300 -0.131 0.000 1.172 55 P CA 1.381 64.394 63.100 -0.144 0.000 0.925 55 P CB 0.087 31.768 31.700 -0.031 0.000 0.793 56 V N 1.269 121.143 119.914 -0.067 0.000 2.261 56 V HA -0.227 3.901 4.120 0.012 0.000 0.246 56 V C 2.809 178.865 176.094 -0.063 0.000 1.047 56 V CA 2.013 64.279 62.300 -0.056 0.000 1.015 56 V CB -1.322 30.483 31.823 -0.030 0.000 0.642 56 V HN 0.029 nan 8.190 nan 0.000 0.446 57 R N 1.261 121.730 120.500 -0.050 0.000 2.185 57 R HA -0.101 4.247 4.340 0.012 0.000 0.247 57 R C 1.081 177.345 176.300 -0.060 0.000 1.159 57 R CA 1.573 57.648 56.100 -0.042 0.000 0.988 57 R CB -0.628 29.659 30.300 -0.022 0.000 0.871 57 R HN 0.727 nan 8.270 nan 0.000 0.458 58 S N -2.894 112.745 115.700 -0.101 0.000 2.615 58 S HA 0.519 4.996 4.470 0.012 0.000 0.269 58 S C 0.508 174.999 174.600 -0.181 0.000 1.161 58 S CA -0.212 57.919 58.200 -0.116 0.000 0.817 58 S CB 1.658 64.800 63.200 -0.095 0.000 1.131 58 S HN 0.353 nan 8.310 nan 0.000 0.467 59 G N 0.698 109.403 108.800 -0.158 0.000 2.660 59 G HA2 -0.121 3.847 3.960 0.012 0.000 0.338 59 G HA3 -0.121 3.847 3.960 0.012 0.000 0.338 59 G C 0.555 175.341 174.900 -0.189 0.000 1.336 59 G CA 2.371 47.363 45.100 -0.180 0.000 0.990 59 G HN 2.200 nan 8.290 nan 0.000 0.537 60 V N -3.821 115.954 119.914 -0.232 0.000 3.329 60 V HA 0.753 4.880 4.120 0.012 0.000 0.308 60 V C 1.738 177.717 176.094 -0.192 0.000 1.375 60 V CA 0.636 62.833 62.300 -0.171 0.000 1.015 60 V CB 0.890 32.652 31.823 -0.102 0.000 1.155 60 V HN 0.969 nan 8.190 nan 0.000 0.479 61 R N -0.567 119.884 120.500 -0.083 0.000 2.080 61 R HA 0.082 4.429 4.340 0.012 0.000 0.236 61 R C -0.066 176.288 176.300 0.089 0.000 1.137 61 R CA 2.094 58.187 56.100 -0.012 0.000 0.943 61 R CB -0.042 30.261 30.300 0.006 0.000 0.846 61 R HN 0.657 nan 8.270 nan 0.000 0.431 62 V N 0.438 120.412 119.914 0.100 0.000 2.888 62 V HA 0.236 4.364 4.120 0.012 0.000 0.309 62 V C -1.402 174.801 176.094 0.182 0.000 1.114 62 V CA -1.064 61.383 62.300 0.246 0.000 0.940 62 V CB 1.915 33.818 31.823 0.134 0.000 1.021 62 V HN 0.086 nan 8.190 nan 0.000 0.426 63 K N 1.735 122.332 120.400 0.327 0.000 2.358 63 K HA 0.575 4.902 4.320 0.012 0.000 0.260 63 K C -0.440 176.136 176.600 -0.041 0.000 0.956 63 K CA -0.013 56.355 56.287 0.135 0.000 0.834 63 K CB 1.617 34.286 32.500 0.281 0.000 1.102 63 K HN 0.701 nan 8.250 nan 0.000 0.431 64 T N 4.480 118.961 114.554 -0.122 0.000 2.794 64 T HA 0.289 4.646 4.350 0.012 0.000 0.296 64 T C -0.927 173.647 174.700 -0.210 0.000 0.949 64 T CA 0.292 62.340 62.100 -0.086 0.000 1.101 64 T CB -0.062 68.781 68.868 -0.041 0.000 0.905 64 T HN 0.384 nan 8.240 nan 0.000 0.516 65 Y N 1.456 121.791 120.300 0.058 0.000 2.549 65 Y HA 0.505 5.062 4.550 0.012 0.000 0.339 65 Y C 0.496 176.437 175.900 0.069 0.000 1.053 65 Y CA -1.184 56.954 58.100 0.064 0.000 1.105 65 Y CB 1.472 39.973 38.460 0.069 0.000 1.258 65 Y HN 0.477 nan 8.280 nan 0.000 0.478 66 E N 2.288 122.638 120.200 0.251 0.000 2.277 66 E HA 0.283 4.640 4.350 0.012 0.000 0.274 66 E C -1.949 174.759 176.600 0.180 0.000 1.022 66 E CA -2.181 54.323 56.400 0.175 0.000 0.853 66 E CB 1.112 30.887 29.700 0.126 0.000 1.086 66 E HN 0.228 nan 8.360 nan 0.000 0.397 67 P HA -0.211 nan 4.420 nan 0.000 0.217 67 P C 0.379 177.725 177.300 0.076 0.000 1.148 67 P CA 1.215 64.387 63.100 0.119 0.000 0.828 67 P CB 0.226 31.993 31.700 0.112 0.000 0.783 68 E N -0.206 120.041 120.200 0.079 0.000 2.153 68 E HA -0.147 4.210 4.350 0.012 0.000 0.194 68 E C 1.980 178.623 176.600 0.070 0.000 0.988 68 E CA 1.513 57.950 56.400 0.062 0.000 0.811 68 E CB -1.293 28.445 29.700 0.062 0.000 0.746 68 E HN 0.231 nan 8.360 nan 0.000 0.466 69 A N 1.709 124.588 122.820 0.098 0.000 1.873 69 A HA -0.011 4.316 4.320 0.012 0.000 0.215 69 A C 1.406 178.990 177.584 0.001 0.000 1.186 69 A CA 0.603 52.694 52.037 0.090 0.000 0.616 69 A CB -0.159 18.975 19.000 0.222 0.000 0.823 69 A HN 0.089 nan 8.150 nan 0.000 0.442 70 I N -2.488 118.068 120.570 -0.023 0.000 2.713 70 I HA 0.179 4.356 4.170 0.012 0.000 0.300 70 I C -0.040 176.159 176.117 0.137 0.000 1.009 70 I CA -1.643 59.651 61.300 -0.010 0.000 1.305 70 I CB 0.390 38.375 38.000 -0.025 0.000 1.430 70 I HN 0.567 nan 8.210 nan 0.000 0.546 71 W N 6.303 127.623 121.300 0.034 0.000 2.345 71 W HA 0.468 5.135 4.660 0.012 0.000 0.308 71 W C -0.835 175.710 176.519 0.043 0.000 1.273 71 W CA -0.277 57.080 57.345 0.019 0.000 1.243 71 W CB 0.471 29.932 29.460 0.002 0.000 1.260 71 W HN 0.183 nan 8.180 nan 0.000 0.509 72 I N 8.216 128.306 120.570 -0.801 0.000 2.530 72 I HA 0.359 4.536 4.170 0.012 0.000 0.297 72 I C -2.125 173.011 176.117 -1.635 0.000 1.011 72 I CA -2.522 58.150 61.300 -1.048 0.000 1.107 72 I CB 1.379 39.035 38.000 -0.574 0.000 1.285 72 I HN 0.291 nan 8.210 nan 0.000 0.436 73 P HA 0.271 nan 4.420 nan 0.000 0.281 73 P C -0.793 176.112 177.300 -0.659 0.000 1.252 73 P CA -0.377 62.028 63.100 -1.158 0.000 0.778 73 P CB 0.532 31.700 31.700 -0.886 0.000 0.895 74 E N 2.575 122.506 120.200 -0.450 0.000 2.166 74 E HA 0.155 4.513 4.350 0.012 0.000 0.279 74 E C -0.188 176.298 176.600 -0.189 0.000 1.095 74 E CA -0.086 56.151 56.400 -0.271 0.000 0.888 74 E CB 0.218 29.806 29.700 -0.187 0.000 1.041 74 E HN 0.291 nan 8.360 nan 0.000 0.414 75 I N 4.866 125.346 120.570 -0.149 0.000 2.361 75 I HA 0.183 4.360 4.170 0.012 0.000 0.282 75 I C 0.251 176.372 176.117 0.006 0.000 1.075 75 I CA -0.315 60.937 61.300 -0.079 0.000 1.205 75 I CB 0.332 38.288 38.000 -0.072 0.000 1.406 75 I HN 0.334 nan 8.210 nan 0.000 0.481 76 R N 4.236 124.742 120.500 0.010 0.000 2.459 76 R HA 0.471 4.818 4.340 0.012 0.000 0.281 76 R C -0.816 175.563 176.300 0.132 0.000 1.050 76 R CA -0.513 55.637 56.100 0.083 0.000 1.055 76 R CB 1.021 31.340 30.300 0.031 0.000 1.045 76 R HN 0.120 nan 8.270 nan 0.000 0.495 77 F N 0.942 120.856 119.950 -0.060 0.000 2.394 77 F HA 0.101 4.635 4.527 0.012 0.000 0.340 77 F C 1.363 177.174 175.800 0.018 0.000 1.105 77 F CA -0.598 57.385 58.000 -0.027 0.000 1.124 77 F CB 1.252 40.210 39.000 -0.070 0.000 1.145 77 F HN 0.242 nan 8.300 nan 0.000 0.505 78 V N 2.135 122.166 119.914 0.196 0.000 2.256 78 V HA -0.213 3.914 4.120 0.012 0.000 0.240 78 V C 0.801 176.987 176.094 0.153 0.000 1.036 78 V CA 1.413 63.795 62.300 0.137 0.000 1.008 78 V CB -0.717 31.168 31.823 0.104 0.000 0.648 78 V HN 0.791 nan 8.190 nan 0.000 0.453 79 N N 1.086 119.932 118.700 0.244 0.000 3.050 79 N HA 0.326 5.073 4.740 0.012 0.000 0.289 79 N C -0.965 174.622 175.510 0.129 0.000 1.209 79 N CA -0.116 53.048 53.050 0.191 0.000 1.154 79 N CB 0.412 39.061 38.487 0.271 0.000 1.444 79 N HN 0.244 nan 8.380 nan 0.000 0.529 80 V N 0.807 120.773 119.914 0.088 0.000 2.709 80 V HA 0.151 4.278 4.120 0.012 0.000 0.308 80 V C 0.939 177.032 176.094 -0.001 0.000 1.062 80 V CA -0.859 61.456 62.300 0.026 0.000 0.901 80 V CB 1.952 33.788 31.823 0.023 0.000 1.003 80 V HN 0.448 nan 8.190 nan 0.000 0.425 81 E N 2.672 122.853 120.200 -0.031 0.000 2.007 81 E HA -0.151 4.206 4.350 0.012 0.000 0.203 81 E C 0.189 176.775 176.600 -0.023 0.000 1.020 81 E CA 1.585 57.969 56.400 -0.027 0.000 0.845 81 E CB 0.098 29.774 29.700 -0.040 0.000 0.779 81 E HN 0.801 nan 8.360 nan 0.000 0.466 82 N N -0.315 118.365 118.700 -0.033 0.000 2.681 82 N HA 0.397 5.144 4.740 0.012 0.000 0.311 82 N C -0.739 174.752 175.510 -0.033 0.000 1.303 82 N CA -0.269 52.764 53.050 -0.028 0.000 0.926 82 N CB 0.421 38.891 38.487 -0.028 0.000 1.136 82 N HN 0.154 nan 8.380 nan 0.000 0.592 83 A N 0.439 123.242 122.820 -0.029 0.000 2.524 83 A HA 0.080 4.407 4.320 0.012 0.000 0.250 83 A C 0.104 177.655 177.584 -0.055 0.000 1.078 83 A CA -0.104 51.913 52.037 -0.033 0.000 0.761 83 A CB -0.375 18.612 19.000 -0.022 0.000 1.012 83 A HN 0.547 nan 8.150 nan 0.000 0.500 84 R N 2.228 122.671 120.500 -0.094 0.000 2.644 84 R HA 0.002 4.349 4.340 0.012 0.000 0.265 84 R C -0.733 175.531 176.300 -0.059 0.000 0.985 84 R CA 0.109 56.120 56.100 -0.148 0.000 1.097 84 R CB 0.349 30.460 30.300 -0.316 0.000 0.931 84 R HN 0.643 nan 8.270 nan 0.000 0.419 85 D N 1.040 121.428 120.400 -0.020 0.000 2.460 85 D HA 0.335 4.982 4.640 0.012 0.000 0.268 85 D C -1.274 175.055 176.300 0.049 0.000 1.153 85 D CA -0.282 53.722 54.000 0.007 0.000 0.929 85 D CB 0.935 41.729 40.800 -0.010 0.000 1.015 85 D HN 0.615 nan 8.370 nan 0.000 0.502 86 A N 2.742 125.605 122.820 0.072 0.000 2.330 86 A HA 0.591 4.919 4.320 0.012 0.000 0.327 86 A C -0.626 177.015 177.584 0.096 0.000 1.155 86 A CA -0.754 51.357 52.037 0.123 0.000 0.803 86 A CB 1.171 20.275 19.000 0.173 0.000 1.208 86 A HN 0.285 nan 8.150 nan 0.000 0.477 87 D N 1.249 121.706 120.400 0.095 0.000 2.217 87 D HA 0.436 5.084 4.640 0.012 0.000 0.243 87 D C -0.332 176.018 176.300 0.083 0.000 1.054 87 D CA -0.115 53.932 54.000 0.078 0.000 0.838 87 D CB 1.894 42.729 40.800 0.059 0.000 1.162 87 D HN 0.182 nan 8.370 nan 0.000 0.472 88 V N 2.578 122.536 119.914 0.073 0.000 2.530 88 V HA 0.044 4.171 4.120 0.012 0.000 0.282 88 V C 1.304 177.398 176.094 -0.000 0.000 1.048 88 V CA -0.173 62.146 62.300 0.032 0.000 0.997 88 V CB 1.662 33.547 31.823 0.102 0.000 0.987 88 V HN 0.413 nan 8.190 nan 0.000 0.477 89 V N 3.031 122.903 119.914 -0.070 0.000 2.795 89 V HA 0.197 4.325 4.120 0.012 0.000 0.243 89 V C 0.247 176.299 176.094 -0.070 0.000 1.069 89 V CA 1.258 63.526 62.300 -0.052 0.000 1.089 89 V CB 0.467 32.254 31.823 -0.060 0.000 0.756 89 V HN 1.062 nan 8.190 nan 0.000 0.471 90 D N -1.722 118.614 120.400 -0.106 0.000 2.722 90 D HA 0.338 4.986 4.640 0.012 0.000 0.231 90 D C -1.470 174.818 176.300 -0.019 0.000 1.218 90 D CA -0.303 53.665 54.000 -0.054 0.000 0.753 90 D CB 1.251 42.008 40.800 -0.073 0.000 1.471 90 D HN 0.062 nan 8.370 nan 0.000 0.455 91 I N 1.540 122.147 120.570 0.061 0.000 2.447 91 I HA 0.452 4.629 4.170 0.012 0.000 0.287 91 I C -0.570 175.607 176.117 0.100 0.000 1.023 91 I CA -0.715 60.660 61.300 0.124 0.000 1.083 91 I CB 2.138 40.272 38.000 0.223 0.000 1.245 91 I HN 0.136 nan 8.210 nan 0.000 0.434 92 S N 4.852 120.587 115.700 0.058 0.000 2.664 92 S HA 0.331 4.808 4.470 0.012 0.000 0.262 92 S C -0.286 174.317 174.600 0.006 0.000 1.229 92 S CA -0.439 57.788 58.200 0.045 0.000 1.151 92 S CB 1.469 64.678 63.200 0.014 0.000 1.054 92 S HN 0.307 nan 8.310 nan 0.000 0.483 93 V N 3.334 123.277 119.914 0.047 0.000 2.508 93 V HA 0.251 4.379 4.120 0.012 0.000 0.281 93 V C 0.889 176.878 176.094 -0.175 0.000 1.041 93 V CA 0.079 62.320 62.300 -0.098 0.000 1.016 93 V CB 1.448 33.239 31.823 -0.052 0.000 0.984 93 V HN 0.795 nan 8.190 nan 0.000 0.478 94 S N 6.298 121.864 115.700 -0.223 0.000 2.632 94 S HA 0.319 4.796 4.470 0.012 0.000 0.267 94 S C -1.321 173.053 174.600 -0.376 0.000 1.276 94 S CA -1.170 56.937 58.200 -0.155 0.000 0.998 94 S CB 1.219 64.363 63.200 -0.093 0.000 0.953 94 S HN 0.586 nan 8.310 nan 0.000 0.547 95 P HA -0.177 nan 4.420 nan 0.000 0.213 95 P C 0.804 178.042 177.300 -0.103 0.000 1.176 95 P CA 1.775 64.934 63.100 0.098 0.000 0.919 95 P CB -0.292 31.550 31.700 0.235 0.000 0.791 96 D N -1.735 118.629 120.400 -0.060 0.000 2.357 96 D HA -0.067 4.580 4.640 0.012 0.000 0.216 96 D C 1.325 177.557 176.300 -0.113 0.000 0.973 96 D CA 1.470 55.434 54.000 -0.061 0.000 0.912 96 D CB -1.177 39.599 40.800 -0.041 0.000 0.900 96 D HN 0.410 nan 8.370 nan 0.000 0.501 97 G N -1.699 106.975 108.800 -0.210 0.000 2.154 97 G HA2 -0.213 3.754 3.960 0.012 0.000 0.186 97 G HA3 -0.213 3.754 3.960 0.012 0.000 0.186 97 G C 0.227 174.973 174.900 -0.257 0.000 1.000 97 G CA 0.048 45.007 45.100 -0.235 0.000 0.664 97 G HN 0.463 nan 8.290 nan 0.000 0.513 98 T N 1.137 115.545 114.554 -0.244 0.000 2.832 98 T HA 0.506 4.864 4.350 0.012 0.000 0.296 98 T C 0.569 175.054 174.700 -0.357 0.000 0.968 98 T CA 0.111 62.054 62.100 -0.261 0.000 1.107 98 T CB 1.576 70.351 68.868 -0.154 0.000 0.916 98 T HN 0.531 nan 8.240 nan 0.000 0.517 99 V N 5.135 124.708 119.914 -0.569 0.000 2.483 99 V HA 0.439 4.566 4.120 0.012 0.000 0.295 99 V C -0.050 175.807 176.094 -0.395 0.000 1.035 99 V CA -0.880 61.034 62.300 -0.644 0.000 0.896 99 V CB 1.759 32.768 31.823 -1.357 0.000 0.986 99 V HN 0.682 nan 8.190 nan 0.000 0.447 100 Q N 3.352 123.039 119.800 -0.188 0.000 2.413 100 Q HA 0.369 4.717 4.340 0.012 0.000 0.258 100 Q C -1.511 174.523 176.000 0.055 0.000 1.037 100 Q CA -0.381 55.394 55.803 -0.046 0.000 0.764 100 Q CB 2.196 30.909 28.738 -0.041 0.000 1.217 100 Q HN 0.804 nan 8.270 nan 0.000 0.490 101 Y N 3.041 123.345 120.300 0.007 0.000 2.387 101 Y HA 0.595 5.153 4.550 0.012 0.000 0.336 101 Y C -1.510 174.420 175.900 0.049 0.000 1.067 101 Y CA -1.101 57.042 58.100 0.072 0.000 1.114 101 Y CB 1.047 39.635 38.460 0.213 0.000 1.208 101 Y HN 0.526 nan 8.280 nan 0.000 0.458 102 L N 6.491 127.343 121.223 -0.618 0.000 2.516 102 L HA 0.432 4.780 4.340 0.012 0.000 0.267 102 L C -1.461 175.051 176.870 -0.597 0.000 0.957 102 L CA -0.258 54.262 54.840 -0.532 0.000 0.860 102 L CB 1.739 43.562 42.059 -0.392 0.000 1.265 102 L HN 0.823 nan 8.230 nan 0.000 0.403 103 E N 3.571 123.539 120.200 -0.387 0.000 2.339 103 E HA 0.616 4.974 4.350 0.012 0.000 0.262 103 E C -0.866 175.903 176.600 0.281 0.000 0.934 103 E CA -1.128 55.222 56.400 -0.082 0.000 0.802 103 E CB 1.840 31.535 29.700 -0.007 0.000 1.275 103 E HN 0.397 nan 8.360 nan 0.000 0.427 104 R N 2.026 122.701 120.500 0.293 0.000 2.585 104 R HA 0.182 4.529 4.340 0.012 0.000 0.278 104 R C -1.241 175.147 176.300 0.147 0.000 1.663 104 R CA -0.507 55.769 56.100 0.293 0.000 1.592 104 R CB 0.035 30.478 30.300 0.238 0.000 1.200 104 R HN 0.585 nan 8.270 nan 0.000 0.611 105 F N 0.879 120.853 119.950 0.040 0.000 2.399 105 F HA 0.589 5.123 4.527 0.012 0.000 0.313 105 F C -0.096 175.656 175.800 -0.080 0.000 1.202 105 F CA -0.896 57.073 58.000 -0.052 0.000 1.192 105 F CB 0.757 39.669 39.000 -0.147 0.000 1.256 105 F HN 0.197 nan 8.300 nan 0.000 0.558 106 S N 0.807 116.406 115.700 -0.169 0.000 2.649 106 S HA 0.851 5.328 4.470 0.012 0.000 0.274 106 S C -1.179 173.363 174.600 -0.097 0.000 1.176 106 S CA -0.154 57.899 58.200 -0.244 0.000 0.988 106 S CB 0.808 63.931 63.200 -0.129 0.000 1.071 106 S HN 1.695 nan 8.310 nan 0.000 0.478 107 A N 2.996 125.741 122.820 -0.125 0.000 2.574 107 A HA 0.835 5.162 4.320 0.012 0.000 0.297 107 A C -0.388 177.054 177.584 -0.236 0.000 1.062 107 A CA -1.174 50.777 52.037 -0.142 0.000 0.686 107 A CB 1.330 20.233 19.000 -0.161 0.000 1.285 107 A HN 1.166 nan 8.150 nan 0.000 0.403 108 R N 1.183 121.547 120.500 -0.225 0.000 2.389 108 R HA 0.561 4.908 4.340 0.012 0.000 0.295 108 R C -1.144 174.961 176.300 -0.324 0.000 1.075 108 R CA -0.249 55.660 56.100 -0.320 0.000 1.005 108 R CB 0.513 30.681 30.300 -0.220 0.000 0.987 108 R HN 0.288 nan 8.270 nan 0.000 0.452 109 V N 5.081 124.659 119.914 -0.560 0.000 2.547 109 V HA 0.249 4.376 4.120 0.012 0.000 0.299 109 V C 0.225 176.173 176.094 -0.244 0.000 1.040 109 V CA -0.980 61.056 62.300 -0.441 0.000 0.913 109 V CB 1.647 33.018 31.823 -0.754 0.000 0.992 109 V HN 0.744 nan 8.190 nan 0.000 0.449 110 L N 3.878 125.077 121.223 -0.039 0.000 2.417 110 L HA 0.454 4.802 4.340 0.012 0.000 0.258 110 L C 0.262 177.212 176.870 0.132 0.000 1.088 110 L CA 0.244 55.113 54.840 0.048 0.000 0.975 110 L CB 0.744 42.833 42.059 0.049 0.000 1.341 110 L HN 0.775 nan 8.230 nan 0.000 0.431 111 S N 4.824 120.639 115.700 0.191 0.000 2.525 111 S HA 0.665 5.142 4.470 0.012 0.000 0.290 111 S C -2.448 172.226 174.600 0.124 0.000 1.152 111 S CA -1.447 56.873 58.200 0.200 0.000 1.072 111 S CB 1.467 64.799 63.200 0.220 0.000 1.027 111 S HN 0.352 nan 8.310 nan 0.000 0.500 112 P HA 0.418 nan 4.420 nan 0.000 0.276 112 P C -1.288 175.986 177.300 -0.044 0.000 1.244 112 P CA -0.522 62.610 63.100 0.053 0.000 0.801 112 P CB 0.606 32.349 31.700 0.071 0.000 1.006 113 L N 0.543 121.690 121.223 -0.127 0.000 2.371 113 L HA 0.485 4.832 4.340 0.012 0.000 0.262 113 L C -0.118 176.509 176.870 -0.406 0.000 1.006 113 L CA -0.676 53.956 54.840 -0.347 0.000 0.818 113 L CB 1.910 43.615 42.059 -0.590 0.000 1.354 113 L HN 0.218 nan 8.230 nan 0.000 0.415 114 D N 0.577 120.757 120.400 -0.366 0.000 2.473 114 D HA 0.312 4.960 4.640 0.012 0.000 0.226 114 D C -0.084 176.138 176.300 -0.129 0.000 1.089 114 D CA -0.182 53.681 54.000 -0.229 0.000 0.883 114 D CB 0.510 41.194 40.800 -0.193 0.000 1.029 114 D HN 0.302 nan 8.370 nan 0.000 0.517 115 F N 1.795 121.919 119.950 0.291 0.000 2.769 115 F HA 0.220 4.754 4.527 0.012 0.000 0.304 115 F C 2.269 178.276 175.800 0.345 0.000 1.158 115 F CA -0.291 57.898 58.000 0.315 0.000 1.398 115 F CB 0.124 39.255 39.000 0.218 0.000 1.094 115 F HN 0.268 nan 8.300 nan 0.000 0.553 116 R N 0.634 121.349 120.500 0.359 0.000 2.127 116 R HA -0.063 4.284 4.340 0.012 0.000 0.238 116 R C 1.334 177.618 176.300 -0.027 0.000 1.134 116 R CA 1.191 57.369 56.100 0.130 0.000 0.975 116 R CB 0.007 30.218 30.300 -0.149 0.000 0.865 116 R HN 0.227 nan 8.270 nan 0.000 0.447 117 R N -0.614 119.913 120.500 0.045 0.000 2.609 117 R HA 0.014 4.362 4.340 0.012 0.000 0.326 117 R C 0.372 176.890 176.300 0.363 0.000 1.090 117 R CA -0.272 55.884 56.100 0.093 0.000 1.072 117 R CB 0.122 30.226 30.300 -0.326 0.000 1.330 117 R HN 0.163 nan 8.270 nan 0.000 0.572 118 Y N 3.214 123.707 120.300 0.321 0.000 1.971 118 Y HA -0.347 4.211 4.550 0.012 0.000 0.181 118 Y C -1.178 174.822 175.900 0.166 0.000 1.167 118 Y CA 2.623 60.921 58.100 0.330 0.000 0.869 118 Y CB -1.722 36.941 38.460 0.337 0.000 0.693 118 Y HN 0.073 nan 8.280 nan 0.000 0.587 119 P HA -0.065 nan 4.420 nan 0.000 0.223 119 P C 0.127 176.843 177.300 -0.973 0.000 1.151 119 P CA 1.727 64.189 63.100 -1.063 0.000 0.787 119 P CB -0.234 30.888 31.700 -0.962 0.000 0.788 120 F N 0.548 120.421 119.950 -0.129 0.000 2.627 120 F HA 0.245 4.779 4.527 0.012 0.000 0.329 120 F C 0.294 175.987 175.800 -0.178 0.000 1.378 120 F CA -1.162 56.736 58.000 -0.170 0.000 1.134 120 F CB -0.019 38.926 39.000 -0.091 0.000 1.229 120 F HN -0.147 nan 8.300 nan 0.000 0.537 121 D N -0.926 119.466 120.400 -0.014 0.000 2.269 121 D HA 0.491 5.139 4.640 0.012 0.000 0.244 121 D C -0.522 175.811 176.300 0.055 0.000 0.992 121 D CA -0.737 53.268 54.000 0.009 0.000 0.894 121 D CB 2.009 42.869 40.800 0.101 0.000 1.248 121 D HN -0.087 nan 8.370 nan 0.000 0.468 122 S N 0.401 116.126 115.700 0.042 0.000 2.503 122 S HA 0.463 4.940 4.470 0.012 0.000 0.301 122 S C -0.741 173.894 174.600 0.058 0.000 1.087 122 S CA -0.753 57.504 58.200 0.094 0.000 1.042 122 S CB 1.381 64.596 63.200 0.024 0.000 1.043 122 S HN 0.340 nan 8.310 nan 0.000 0.489 123 Q N 1.144 120.977 119.800 0.054 0.000 2.399 123 Q HA 0.502 4.849 4.340 0.012 0.000 0.276 123 Q C -0.571 175.316 176.000 -0.188 0.000 1.098 123 Q CA -0.549 55.187 55.803 -0.112 0.000 0.827 123 Q CB 1.957 30.539 28.738 -0.260 0.000 1.386 123 Q HN 0.655 nan 8.270 nan 0.000 0.443 124 T N 1.351 115.765 114.554 -0.234 0.000 3.068 124 T HA 0.540 4.897 4.350 0.012 0.000 0.364 124 T C -0.515 173.868 174.700 -0.527 0.000 1.161 124 T CA -0.430 61.484 62.100 -0.310 0.000 1.155 124 T CB -0.478 68.271 68.868 -0.198 0.000 1.060 124 T HN 0.372 nan 8.240 nan 0.000 0.513 125 L N 4.797 125.689 121.223 -0.552 0.000 2.436 125 L HA 0.564 4.911 4.340 0.012 0.000 0.265 125 L C 0.668 177.187 176.870 -0.586 0.000 1.168 125 L CA -0.901 53.624 54.840 -0.525 0.000 0.815 125 L CB 0.574 42.206 42.059 -0.713 0.000 1.109 125 L HN 0.557 nan 8.230 nan 0.000 0.462 126 H N 2.576 121.619 119.070 -0.045 0.000 2.690 126 H HA 0.605 5.168 4.556 0.012 0.000 0.368 126 H C -0.766 174.433 175.328 -0.215 0.000 1.150 126 H CA -0.547 55.373 56.048 -0.213 0.000 1.174 126 H CB 2.595 32.060 29.762 -0.496 0.000 1.684 126 H HN 0.382 nan 8.280 nan 0.000 0.538 127 I N 1.607 122.094 120.570 -0.138 0.000 2.608 127 I HA 0.121 4.298 4.170 0.012 0.000 0.295 127 I C -0.410 175.559 176.117 -0.247 0.000 1.049 127 I CA -0.526 60.739 61.300 -0.058 0.000 1.063 127 I CB 1.994 40.101 38.000 0.178 0.000 1.248 127 I HN 0.481 nan 8.210 nan 0.000 0.424 128 Y N 3.580 123.883 120.300 0.004 0.000 2.740 128 Y HA 0.403 4.960 4.550 0.012 0.000 0.257 128 Y C -0.138 175.684 175.900 -0.130 0.000 1.064 128 Y CA -0.142 57.951 58.100 -0.011 0.000 1.351 128 Y CB 0.259 38.734 38.460 0.027 0.000 1.439 128 Y HN 0.262 nan 8.280 nan 0.000 0.488 129 L N 1.129 122.259 121.223 -0.155 0.000 2.805 129 L HA -0.180 4.167 4.340 0.012 0.000 0.688 129 L C -0.621 176.232 176.870 -0.030 0.000 1.050 129 L CA 0.082 54.788 54.840 -0.224 0.000 1.362 129 L CB -1.760 40.154 42.059 -0.241 0.000 1.968 129 L HN 0.206 nan 8.230 nan 0.000 0.923 130 I N -0.675 119.886 120.570 -0.015 0.000 3.210 130 I HA 0.915 5.093 4.170 0.012 0.000 0.316 130 I C 0.324 176.435 176.117 -0.011 0.000 1.067 130 I CA -1.212 60.096 61.300 0.013 0.000 1.047 130 I CB 1.922 39.921 38.000 -0.001 0.000 1.352 130 I HN 0.180 nan 8.210 nan 0.000 0.565 131 V N 1.700 121.614 119.914 0.000 0.000 2.809 131 V HA 0.372 4.499 4.120 0.012 0.000 0.290 131 V C -1.055 175.037 176.094 -0.003 0.000 1.305 131 V CA -0.418 61.868 62.300 -0.023 0.000 0.939 131 V CB 1.887 33.687 31.823 -0.039 0.000 1.081 131 V HN 0.862 nan 8.190 nan 0.000 0.439 132 R N 3.609 124.101 120.500 -0.013 0.000 2.486 132 R HA 0.762 5.109 4.340 0.012 0.000 0.286 132 R C -0.049 176.258 176.300 0.012 0.000 0.999 132 R CA -0.246 55.855 56.100 0.001 0.000 0.993 132 R CB 1.752 32.046 30.300 -0.010 0.000 1.084 132 R HN 0.834 nan 8.270 nan 0.000 0.487 133 S N 0.977 116.687 115.700 0.017 0.000 2.693 133 S HA 0.311 4.788 4.470 0.012 0.000 0.276 133 S C 0.521 175.132 174.600 0.019 0.000 1.192 133 S CA -0.962 57.250 58.200 0.020 0.000 0.994 133 S CB 1.909 65.116 63.200 0.012 0.000 1.012 133 S HN 0.481 nan 8.310 nan 0.000 0.550 134 V N 0.161 120.084 119.914 0.016 0.000 3.449 134 V HA 0.191 4.318 4.120 0.012 0.000 0.208 134 V C 0.724 176.813 176.094 -0.008 0.000 1.269 134 V CA 0.623 62.930 62.300 0.013 0.000 1.301 134 V CB -0.410 31.437 31.823 0.039 0.000 1.306 134 V HN 0.961 nan 8.190 nan 0.000 0.531 135 D N -1.594 118.790 120.400 -0.027 0.000 2.368 135 D HA 0.081 4.729 4.640 0.012 0.000 0.305 135 D C 0.291 176.560 176.300 -0.051 0.000 1.143 135 D CA 0.401 54.379 54.000 -0.037 0.000 0.847 135 D CB 0.302 41.075 40.800 -0.044 0.000 1.357 135 D HN 0.366 nan 8.370 nan 0.000 0.526 136 T N 0.752 115.265 114.554 -0.067 0.000 2.859 136 T HA 0.525 4.883 4.350 0.012 0.000 0.281 136 T C -0.260 174.416 174.700 -0.041 0.000 1.005 136 T CA -0.832 61.227 62.100 -0.068 0.000 1.025 136 T CB 1.795 70.594 68.868 -0.115 0.000 0.977 136 T HN -0.088 nan 8.240 nan 0.000 0.458 137 R N 2.312 122.795 120.500 -0.029 0.000 2.441 137 R HA 0.372 4.719 4.340 0.012 0.000 0.284 137 R C -0.458 175.839 176.300 -0.006 0.000 1.070 137 R CA -0.540 55.552 56.100 -0.012 0.000 1.047 137 R CB 0.059 30.352 30.300 -0.011 0.000 1.016 137 R HN 0.601 nan 8.270 nan 0.000 0.477 138 N N 1.676 120.380 118.700 0.007 0.000 2.417 138 N HA 0.409 5.156 4.740 0.012 0.000 0.274 138 N C -0.606 174.911 175.510 0.013 0.000 0.987 138 N CA -0.293 52.766 53.050 0.015 0.000 0.912 138 N CB 1.626 40.127 38.487 0.024 0.000 1.177 138 N HN 0.351 nan 8.380 nan 0.000 0.490 139 I N 2.228 122.806 120.570 0.014 0.000 2.377 139 I HA 0.376 4.553 4.170 0.012 0.000 0.293 139 I C 0.013 176.144 176.117 0.023 0.000 0.987 139 I CA -1.171 60.135 61.300 0.011 0.000 1.185 139 I CB 1.382 39.384 38.000 0.004 0.000 1.341 139 I HN 0.213 nan 8.210 nan 0.000 0.455 140 V N 5.039 124.966 119.914 0.022 0.000 2.837 140 V HA 0.714 4.841 4.120 0.012 0.000 0.310 140 V C -0.339 175.775 176.094 0.034 0.000 1.059 140 V CA -0.668 61.653 62.300 0.035 0.000 1.004 140 V CB 1.956 33.801 31.823 0.038 0.000 1.045 140 V HN 0.679 nan 8.190 nan 0.000 0.465 141 L N 0.731 121.984 121.223 0.050 0.000 2.794 141 L HA 0.754 5.102 4.340 0.012 0.000 0.261 141 L C -0.395 176.508 176.870 0.056 0.000 0.989 141 L CA -0.579 54.281 54.840 0.034 0.000 0.900 141 L CB 2.038 44.110 42.059 0.022 0.000 1.473 141 L HN 1.045 nan 8.230 nan 0.000 0.414 142 A N 1.616 124.451 122.820 0.025 0.000 2.327 142 A HA 0.673 5.000 4.320 0.012 0.000 0.283 142 A C -0.891 176.725 177.584 0.052 0.000 1.127 142 A CA -0.334 51.733 52.037 0.049 0.000 0.810 142 A CB 1.110 20.083 19.000 -0.045 0.000 1.066 142 A HN 0.338 nan 8.150 nan 0.000 0.492 143 V N 3.403 123.368 119.914 0.085 0.000 2.311 143 V HA 0.150 4.277 4.120 0.012 0.000 0.275 143 V C -0.065 176.071 176.094 0.071 0.000 1.022 143 V CA -0.391 61.951 62.300 0.069 0.000 0.830 143 V CB 1.048 32.917 31.823 0.077 0.000 1.012 143 V HN 0.966 nan 8.190 nan 0.000 0.452 144 D N 3.907 124.334 120.400 0.045 0.000 2.392 144 D HA -0.048 4.599 4.640 0.012 0.000 0.228 144 D C 1.634 177.969 176.300 0.059 0.000 1.003 144 D CA 0.761 54.785 54.000 0.039 0.000 0.917 144 D CB 0.441 41.249 40.800 0.013 0.000 0.890 144 D HN 0.498 nan 8.370 nan 0.000 0.532 145 L N -0.108 121.152 121.223 0.063 0.000 2.446 145 L HA 0.056 4.403 4.340 0.012 0.000 0.219 145 L C 1.428 178.353 176.870 0.091 0.000 1.116 145 L CA 0.629 55.509 54.840 0.066 0.000 0.844 145 L CB 0.182 42.267 42.059 0.043 0.000 0.970 145 L HN -0.209 nan 8.230 nan 0.000 0.457 146 E N -0.597 119.668 120.200 0.108 0.000 2.501 146 E HA -0.002 4.355 4.350 0.012 0.000 0.201 146 E C 1.556 178.286 176.600 0.216 0.000 1.016 146 E CA -0.055 56.433 56.400 0.148 0.000 0.920 146 E CB 0.446 30.215 29.700 0.114 0.000 1.023 146 E HN 0.055 nan 8.360 nan 0.000 0.474 147 K N 0.740 121.246 120.400 0.177 0.000 2.380 147 K HA 0.019 4.346 4.320 0.012 0.000 0.198 147 K C 1.271 177.926 176.600 0.092 0.000 1.070 147 K CA 0.640 57.015 56.287 0.147 0.000 1.040 147 K CB 0.605 33.172 32.500 0.111 0.000 0.903 147 K HN 0.148 nan 8.250 nan 0.000 0.549 148 V N 0.224 120.231 119.914 0.154 0.000 3.437 148 V HA 0.033 4.160 4.120 0.012 0.000 0.276 148 V C 0.948 177.185 176.094 0.238 0.000 1.233 148 V CA 0.666 63.070 62.300 0.173 0.000 1.205 148 V CB -2.055 29.883 31.823 0.193 0.000 0.893 148 V HN 0.205 nan 8.190 nan 0.000 0.562 149 G N 1.248 110.208 108.800 0.265 0.000 2.239 149 G HA2 0.280 4.247 3.960 0.012 0.000 0.278 149 G HA3 0.280 4.247 3.960 0.012 0.000 0.278 149 G C -0.059 174.868 174.900 0.044 0.000 1.071 149 G CA 0.368 45.545 45.100 0.128 0.000 1.198 149 G HN 0.854 nan 8.290 nan 0.000 0.410 150 K N 2.326 122.371 120.400 -0.591 0.000 2.815 150 K HA -0.053 4.274 4.320 0.012 0.000 0.322 150 K C -0.652 175.670 176.600 -0.463 0.000 1.266 150 K CA -0.632 55.460 56.287 -0.325 0.000 1.076 150 K CB 0.003 32.497 32.500 -0.011 0.000 1.371 150 K HN 0.590 nan 8.250 nan 0.000 0.431 151 N N 1.123 119.607 118.700 -0.359 0.000 2.290 151 N HA 0.083 4.831 4.740 0.012 0.000 0.269 151 N C -0.208 175.286 175.510 -0.027 0.000 1.295 151 N CA -0.270 52.727 53.050 -0.088 0.000 0.932 151 N CB 0.467 38.953 38.487 -0.002 0.000 1.128 151 N HN 0.431 nan 8.380 nan 0.000 0.532 152 D N -0.129 120.282 120.400 0.018 0.000 2.395 152 D HA 0.119 4.766 4.640 0.012 0.000 0.226 152 D C -0.654 175.630 176.300 -0.026 0.000 1.146 152 D CA 0.432 54.434 54.000 0.003 0.000 0.830 152 D CB 0.141 40.953 40.800 0.020 0.000 0.958 152 D HN 0.366 nan 8.370 nan 0.000 0.501 153 D N -0.241 120.137 120.400 -0.037 0.000 2.562 153 D HA 0.028 4.675 4.640 0.012 0.000 0.246 153 D C 0.365 176.633 176.300 -0.055 0.000 1.347 153 D CA -0.040 53.918 54.000 -0.069 0.000 0.800 153 D CB 1.363 42.128 40.800 -0.059 0.000 1.111 153 D HN -0.029 nan 8.370 nan 0.000 0.508 154 V N 0.913 120.808 119.914 -0.031 0.000 2.475 154 V HA 0.056 4.184 4.120 0.012 0.000 0.292 154 V C 1.379 177.530 176.094 0.094 0.000 1.003 154 V CA -0.015 62.289 62.300 0.007 0.000 1.120 154 V CB -0.348 31.449 31.823 -0.043 0.000 0.937 154 V HN -0.001 nan 8.190 nan 0.000 0.476 155 F N 3.942 123.890 119.950 -0.004 0.000 2.123 155 F HA 0.278 4.812 4.527 0.012 0.000 0.276 155 F C 1.192 177.014 175.800 0.037 0.000 1.198 155 F CA 0.200 58.213 58.000 0.022 0.000 1.102 155 F CB 0.246 39.269 39.000 0.039 0.000 1.023 155 F HN 0.520 nan 8.300 nan 0.000 0.506 156 L N 2.465 123.855 121.223 0.279 0.000 3.423 156 L HA -0.165 4.182 4.340 0.012 0.000 0.671 156 L C -0.216 176.751 176.870 0.162 0.000 1.083 156 L CA 0.621 55.518 54.840 0.094 0.000 1.201 156 L CB -1.978 40.096 42.059 0.025 0.000 1.578 156 L HN 0.531 nan 8.230 nan 0.000 0.839 157 T N 0.815 115.329 114.554 -0.067 0.000 2.946 157 T HA 0.448 4.805 4.350 0.012 0.000 0.312 157 T C 1.520 176.347 174.700 0.212 0.000 1.066 157 T CA 0.143 62.241 62.100 -0.004 0.000 1.138 157 T CB 1.014 69.766 68.868 -0.193 0.000 1.014 157 T HN 2.225 nan 8.240 nan 0.000 0.544 158 G N 1.401 110.281 108.800 0.133 0.000 2.203 158 G HA2 -0.216 3.751 3.960 0.012 0.000 0.263 158 G HA3 -0.216 3.751 3.960 0.012 0.000 0.263 158 G C -0.359 174.395 174.900 -0.244 0.000 1.012 158 G CA 0.080 45.168 45.100 -0.020 0.000 0.749 158 G HN 0.849 nan 8.290 nan 0.000 0.512 159 W N -0.341 120.961 121.300 0.003 0.000 3.129 159 W HA 0.506 5.173 4.660 0.012 0.000 0.333 159 W C -0.683 175.825 176.519 -0.019 0.000 1.141 159 W CA -0.998 56.334 57.345 -0.023 0.000 1.224 159 W CB 1.308 30.741 29.460 -0.045 0.000 1.393 159 W HN -0.039 nan 8.180 nan 0.000 0.499 160 D N 3.256 123.772 120.400 0.194 0.000 2.277 160 D HA 0.324 4.971 4.640 0.012 0.000 0.249 160 D C -0.200 176.174 176.300 0.122 0.000 1.134 160 D CA -0.063 54.004 54.000 0.112 0.000 0.863 160 D CB 1.448 42.276 40.800 0.046 0.000 1.143 160 D HN 0.211 nan 8.370 nan 0.000 0.458 161 I N 2.541 123.155 120.570 0.074 0.000 2.312 161 I HA 0.029 4.206 4.170 0.012 0.000 0.291 161 I C 1.369 177.496 176.117 0.018 0.000 1.031 161 I CA -0.206 61.109 61.300 0.025 0.000 1.293 161 I CB 1.231 39.225 38.000 -0.009 0.000 1.403 161 I HN 0.247 nan 8.210 nan 0.000 0.484 162 E N 3.216 123.424 120.200 0.012 0.000 2.102 162 E HA 0.026 4.384 4.350 0.012 0.000 0.190 162 E C -0.245 176.368 176.600 0.022 0.000 0.971 162 E CA 0.611 57.022 56.400 0.017 0.000 0.821 162 E CB 0.417 30.127 29.700 0.016 0.000 0.777 162 E HN 0.724 nan 8.360 nan 0.000 0.460 163 S N -1.166 114.551 115.700 0.028 0.000 2.583 163 S HA 0.273 4.750 4.470 0.012 0.000 0.294 163 S C -1.227 173.463 174.600 0.150 0.000 1.121 163 S CA -0.874 57.367 58.200 0.068 0.000 0.910 163 S CB -0.226 63.002 63.200 0.047 0.000 1.102 163 S HN 0.159 nan 8.310 nan 0.000 0.451 164 F N 3.747 123.685 119.950 -0.020 0.000 2.361 164 F HA 0.605 5.140 4.527 0.012 0.000 0.364 164 F C 0.528 176.345 175.800 0.027 0.000 1.117 164 F CA -0.138 57.862 58.000 0.001 0.000 1.071 164 F CB 0.968 39.972 39.000 0.007 0.000 1.188 164 F HN 1.002 nan 8.300 nan 0.000 0.464 165 T N 2.446 117.022 114.554 0.036 0.000 2.693 165 T HA 0.928 5.285 4.350 0.012 0.000 0.278 165 T C -0.857 173.691 174.700 -0.254 0.000 0.994 165 T CA -0.956 61.061 62.100 -0.139 0.000 1.033 165 T CB 1.826 70.665 68.868 -0.049 0.000 1.342 165 T HN 0.750 nan 8.240 nan 0.000 0.538 166 A N -0.005 122.651 122.820 -0.273 0.000 2.594 166 A HA 0.624 4.952 4.320 0.012 0.000 0.296 166 A C -1.030 176.390 177.584 -0.273 0.000 1.061 166 A CA -0.797 50.993 52.037 -0.412 0.000 0.689 166 A CB 1.392 19.792 19.000 -1.000 0.000 1.280 166 A HN 0.921 nan 8.150 nan 0.000 0.406 167 V N 3.841 123.623 119.914 -0.220 0.000 2.381 167 V HA 0.134 4.262 4.120 0.012 0.000 0.257 167 V C 1.884 177.893 176.094 -0.142 0.000 1.057 167 V CA 0.535 62.759 62.300 -0.128 0.000 1.013 167 V CB 0.077 31.863 31.823 -0.063 0.000 1.069 167 V HN 1.208 nan 8.190 nan 0.000 0.484 168 V N 2.957 122.799 119.914 -0.120 0.000 2.250 168 V HA -0.166 3.961 4.120 0.012 0.000 0.250 168 V C 1.220 177.269 176.094 -0.075 0.000 1.060 168 V CA 1.215 63.456 62.300 -0.098 0.000 1.030 168 V CB -0.656 31.125 31.823 -0.070 0.000 0.643 168 V HN 0.683 nan 8.190 nan 0.000 0.445 169 K N 2.842 123.203 120.400 -0.065 0.000 2.383 169 K HA 0.320 4.648 4.320 0.012 0.000 0.286 169 K C -2.213 174.347 176.600 -0.065 0.000 1.051 169 K CA -1.316 54.935 56.287 -0.059 0.000 0.974 169 K CB 0.543 33.008 32.500 -0.058 0.000 0.968 169 K HN 0.465 nan 8.250 nan 0.000 0.475 170 P HA 0.180 nan 4.420 nan 0.000 0.276 170 P C -1.153 176.075 177.300 -0.119 0.000 1.261 170 P CA -0.661 62.399 63.100 -0.066 0.000 0.800 170 P CB 0.848 32.522 31.700 -0.043 0.000 1.066 171 A N 1.651 124.368 122.820 -0.173 0.000 2.267 171 A HA 0.457 4.785 4.320 0.012 0.000 0.315 171 A C -0.560 176.715 177.584 -0.514 0.000 1.297 171 A CA -0.549 51.274 52.037 -0.357 0.000 0.865 171 A CB -0.402 18.344 19.000 -0.423 0.000 1.165 171 A HN 0.427 nan 8.150 nan 0.000 0.513 172 N N 2.046 120.494 118.700 -0.419 0.000 2.439 172 N HA 0.571 5.318 4.740 0.012 0.000 0.249 172 N C -0.897 174.405 175.510 -0.345 0.000 1.003 172 N CA 0.024 52.899 53.050 -0.293 0.000 0.942 172 N CB 0.435 38.844 38.487 -0.130 0.000 1.115 172 N HN 0.497 nan 8.380 nan 0.000 0.505 173 F N 0.475 120.400 119.950 -0.041 0.000 2.380 173 F HA 0.657 5.191 4.527 0.012 0.000 0.319 173 F C 0.970 176.750 175.800 -0.033 0.000 1.113 173 F CA -1.238 56.737 58.000 -0.041 0.000 1.056 173 F CB 0.780 39.750 39.000 -0.049 0.000 1.289 173 F HN 0.290 nan 8.300 nan 0.000 0.515 174 A N 2.025 124.958 122.820 0.190 0.000 2.277 174 A HA 0.649 4.976 4.320 0.012 0.000 0.318 174 A C -1.549 176.085 177.584 0.084 0.000 1.339 174 A CA -0.445 51.652 52.037 0.101 0.000 0.875 174 A CB 0.411 19.442 19.000 0.053 0.000 1.158 174 A HN 0.607 nan 8.150 nan 0.000 0.514 175 L N 2.335 123.589 121.223 0.052 0.000 2.353 175 L HA 0.473 4.821 4.340 0.012 0.000 0.270 175 L C 0.039 176.901 176.870 -0.013 0.000 1.003 175 L CA 0.289 55.125 54.840 -0.006 0.000 0.862 175 L CB -0.128 41.891 42.059 -0.067 0.000 1.221 175 L HN 0.907 nan 8.230 nan 0.000 0.430 176 E N 2.820 123.013 120.200 -0.012 0.000 2.264 176 E HA -0.254 4.104 4.350 0.012 0.000 0.223 176 E C -0.421 176.175 176.600 -0.006 0.000 1.220 176 E CA 0.746 57.138 56.400 -0.013 0.000 0.692 176 E CB -1.271 28.416 29.700 -0.021 0.000 1.203 176 E HN 0.908 nan 8.360 nan 0.000 0.384 177 D N -0.533 119.867 120.400 -0.001 0.000 2.723 177 D HA -0.204 4.443 4.640 0.012 0.000 0.236 177 D C -0.316 175.985 176.300 0.002 0.000 1.138 177 D CA 1.589 55.590 54.000 0.001 0.000 0.676 177 D CB -0.250 40.548 40.800 -0.003 0.000 1.069 177 D HN 0.407 nan 8.370 nan 0.000 0.430 178 R N -0.033 120.471 120.500 0.007 0.000 3.008 178 R HA 0.229 4.576 4.340 0.012 0.000 0.284 178 R C -1.237 175.076 176.300 0.022 0.000 1.187 178 R CA -0.900 55.206 56.100 0.009 0.000 1.139 178 R CB 0.694 30.996 30.300 0.004 0.000 1.273 178 R HN 0.107 nan 8.270 nan 0.000 0.410 179 L N 1.245 122.484 121.223 0.026 0.000 2.453 179 L HA 0.413 4.761 4.340 0.012 0.000 0.272 179 L C -0.328 176.577 176.870 0.057 0.000 1.182 179 L CA 0.595 55.463 54.840 0.045 0.000 0.858 179 L CB 0.510 42.587 42.059 0.029 0.000 1.120 179 L HN 0.563 nan 8.230 nan 0.000 0.474 180 E N 1.883 122.148 120.200 0.108 0.000 2.264 180 E HA 0.642 4.999 4.350 0.012 0.000 0.260 180 E C -1.048 175.648 176.600 0.159 0.000 0.961 180 E CA -0.985 55.487 56.400 0.120 0.000 0.834 180 E CB 1.823 31.590 29.700 0.112 0.000 1.230 180 E HN 0.718 nan 8.360 nan 0.000 0.412 181 S N 0.778 116.552 115.700 0.124 0.000 2.614 181 S HA 0.296 4.773 4.470 0.012 0.000 0.288 181 S C -1.374 173.292 174.600 0.111 0.000 1.137 181 S CA -0.758 57.493 58.200 0.085 0.000 0.992 181 S CB 0.738 63.955 63.200 0.028 0.000 1.026 181 S HN 0.409 nan 8.310 nan 0.000 0.486 182 K N 5.386 125.867 120.400 0.135 0.000 2.324 182 K HA 0.625 4.953 4.320 0.012 0.000 0.253 182 K C -1.336 175.326 176.600 0.103 0.000 0.932 182 K CA -0.690 55.693 56.287 0.160 0.000 0.799 182 K CB 1.024 33.714 32.500 0.317 0.000 1.154 182 K HN 0.636 nan 8.250 nan 0.000 0.425 183 L N 1.551 122.858 121.223 0.140 0.000 2.304 183 L HA 0.398 4.746 4.340 0.012 0.000 0.268 183 L C -0.704 176.318 176.870 0.254 0.000 1.010 183 L CA -0.935 53.981 54.840 0.126 0.000 0.813 183 L CB 1.770 43.895 42.059 0.111 0.000 1.315 183 L HN 0.703 nan 8.230 nan 0.000 0.445 184 D N 0.234 120.709 120.400 0.125 0.000 2.440 184 D HA 0.248 4.895 4.640 0.012 0.000 0.252 184 D C -1.425 174.875 176.300 0.000 0.000 1.180 184 D CA -0.250 53.868 54.000 0.196 0.000 0.894 184 D CB 0.551 41.494 40.800 0.238 0.000 1.111 184 D HN 0.106 nan 8.370 nan 0.000 0.544 185 Y N 1.943 122.269 120.300 0.043 0.000 2.341 185 Y HA 0.319 4.876 4.550 0.012 0.000 0.340 185 Y C 0.645 176.678 175.900 0.221 0.000 0.997 185 Y CA -0.329 57.837 58.100 0.109 0.000 1.149 185 Y CB 1.262 39.832 38.460 0.184 0.000 1.171 185 Y HN 0.152 nan 8.280 nan 0.000 0.494 186 Q N 3.703 123.690 119.800 0.312 0.000 2.347 186 Q HA 0.371 4.718 4.340 0.012 0.000 0.262 186 Q C -1.385 174.763 176.000 0.246 0.000 0.980 186 Q CA -1.008 54.894 55.803 0.165 0.000 0.867 186 Q CB 1.947 30.730 28.738 0.076 0.000 1.242 186 Q HN 0.471 nan 8.270 nan 0.000 0.453 187 L N 3.935 125.137 121.223 -0.035 0.000 2.295 187 L HA 0.346 4.693 4.340 0.012 0.000 0.281 187 L C -0.867 175.859 176.870 -0.240 0.000 1.018 187 L CA -0.105 54.632 54.840 -0.172 0.000 0.841 187 L CB 0.732 42.523 42.059 -0.445 0.000 1.218 187 L HN 0.433 nan 8.230 nan 0.000 0.424 188 R N 6.473 126.895 120.500 -0.130 0.000 2.265 188 R HA 0.632 4.979 4.340 0.012 0.000 0.319 188 R C -0.887 175.355 176.300 -0.095 0.000 1.006 188 R CA -0.457 55.571 56.100 -0.120 0.000 0.880 188 R CB 1.141 31.408 30.300 -0.055 0.000 1.077 188 R HN 0.764 nan 8.270 nan 0.000 0.454 189 I N -0.982 119.535 120.570 -0.089 0.000 2.619 189 I HA 0.426 4.604 4.170 0.012 0.000 0.292 189 I C 0.036 176.284 176.117 0.219 0.000 1.100 189 I CA -0.929 60.391 61.300 0.033 0.000 1.043 189 I CB 2.312 40.262 38.000 -0.082 0.000 1.239 189 I HN 0.403 nan 8.210 nan 0.000 0.420 190 S N 4.280 120.127 115.700 0.246 0.000 2.654 190 S HA 0.639 5.117 4.470 0.012 0.000 0.283 190 S C -0.210 174.502 174.600 0.187 0.000 1.180 190 S CA -0.787 57.543 58.200 0.217 0.000 1.021 190 S CB 1.882 65.147 63.200 0.108 0.000 1.018 190 S HN 0.884 nan 8.310 nan 0.000 0.532 191 R N 0.575 120.979 120.500 -0.161 0.000 2.531 191 R HA 0.244 4.591 4.340 0.012 0.000 0.273 191 R C -0.301 175.750 176.300 -0.414 0.000 1.070 191 R CA -0.232 55.424 56.100 -0.739 0.000 1.112 191 R CB 0.407 30.100 30.300 -1.011 0.000 1.049 191 R HN 0.793 nan 8.270 nan 0.000 0.508 192 Q N 3.946 123.428 119.800 -0.530 0.000 3.027 192 Q HA 0.078 4.425 4.340 0.012 0.000 0.260 192 Q C -1.072 174.623 176.000 -0.508 0.000 1.379 192 Q CA -0.386 55.162 55.803 -0.425 0.000 1.038 192 Q CB -0.036 28.527 28.738 -0.291 0.000 1.578 192 Q HN 0.489 nan 8.270 nan 0.000 0.571 193 Y N -0.865 119.120 120.300 -0.525 0.000 2.702 193 Y HA 0.150 4.707 4.550 0.012 0.000 0.336 193 Y C 0.378 176.199 175.900 -0.133 0.000 1.235 193 Y CA -0.220 57.471 58.100 -0.683 0.000 1.492 193 Y CB 0.263 38.269 38.460 -0.758 0.000 1.308 193 Y HN 0.487 nan 8.280 nan 0.000 0.589 194 F N 0.249 120.074 119.950 -0.208 0.000 1.771 194 F HA -0.195 4.339 4.527 0.013 0.000 0.252 194 F C 1.706 177.542 175.800 0.060 0.000 1.272 194 F CA 0.963 58.911 58.000 -0.087 0.000 1.227 194 F CB -1.102 37.749 39.000 -0.249 0.000 2.086 194 F HN 0.411 nan 8.300 nan 0.000 0.104 195 S N 0.882 116.697 115.700 0.192 0.000 2.488 195 S HA -0.174 4.303 4.470 0.012 0.000 0.246 195 S C 1.375 176.024 174.600 0.080 0.000 0.992 195 S CA 1.556 59.804 58.200 0.081 0.000 0.963 195 S CB -0.963 62.375 63.200 0.230 0.000 0.754 195 S HN 0.572 nan 8.310 nan 0.000 0.519 196 Y N 0.814 121.018 120.300 -0.160 0.000 2.561 196 Y HA 0.314 4.871 4.550 0.012 0.000 0.291 196 Y C 1.755 177.569 175.900 -0.143 0.000 1.141 196 Y CA -0.794 57.214 58.100 -0.153 0.000 1.303 196 Y CB -0.580 37.742 38.460 -0.230 0.000 1.015 196 Y HN 0.303 nan 8.280 nan 0.000 0.547 197 I N -0.189 120.349 120.570 -0.053 0.000 2.522 197 I HA -0.029 4.149 4.170 0.012 0.000 0.240 197 I C -0.654 175.360 176.117 -0.172 0.000 1.078 197 I CA 0.145 61.384 61.300 -0.101 0.000 1.422 197 I CB -1.216 36.722 38.000 -0.103 0.000 1.188 197 I HN -0.118 nan 8.210 nan 0.000 0.442 198 P HA -0.102 nan 4.420 nan 0.000 0.221 198 P C 0.729 177.968 177.300 -0.101 0.000 1.145 198 P CA 1.461 64.457 63.100 -0.173 0.000 0.795 198 P CB -0.034 31.543 31.700 -0.206 0.000 0.775 199 N N -2.334 116.310 118.700 -0.094 0.000 2.273 199 N HA 0.129 4.876 4.740 0.012 0.000 0.192 199 N C 0.973 176.508 175.510 0.042 0.000 1.132 199 N CA 0.402 53.434 53.050 -0.030 0.000 0.887 199 N CB 0.765 39.212 38.487 -0.066 0.000 1.048 199 N HN 0.106 nan 8.380 nan 0.000 0.490 200 I N 0.175 120.735 120.570 -0.016 0.000 3.685 200 I HA 0.083 4.261 4.170 0.012 0.000 0.258 200 I C 1.864 177.907 176.117 -0.123 0.000 1.135 200 I CA 0.041 61.355 61.300 0.024 0.000 1.436 200 I CB -0.514 37.477 38.000 -0.015 0.000 1.670 200 I HN -0.190 nan 8.210 nan 0.000 0.424 201 I N 1.781 122.290 120.570 -0.101 0.000 2.076 201 I HA -0.249 3.928 4.170 0.012 0.000 0.237 201 I C 2.742 178.685 176.117 -0.290 0.000 1.059 201 I CA 1.703 62.928 61.300 -0.125 0.000 1.317 201 I CB -1.004 36.990 38.000 -0.010 0.000 1.037 201 I HN 0.150 nan 8.210 nan 0.000 0.398 202 L N 0.378 121.394 121.223 -0.344 0.000 1.970 202 L HA -0.186 4.161 4.340 0.012 0.000 0.212 202 L C 0.002 176.349 176.870 -0.872 0.000 1.071 202 L CA 2.120 56.564 54.840 -0.659 0.000 0.751 202 L CB -2.365 39.329 42.059 -0.609 0.000 0.889 202 L HN 0.156 nan 8.230 nan 0.000 0.432 203 P HA -0.204 nan 4.420 nan 0.000 0.217 203 P C 1.915 178.801 177.300 -0.689 0.000 1.148 203 P CA 1.572 64.410 63.100 -0.438 0.000 0.828 203 P CB -0.017 31.587 31.700 -0.160 0.000 0.783 204 M N -1.573 117.535 119.600 -0.819 0.000 2.117 204 M HA -0.140 4.347 4.480 0.012 0.000 0.262 204 M C 1.968 177.932 176.300 -0.560 0.000 1.065 204 M CA 1.758 56.593 55.300 -0.775 0.000 1.114 204 M CB -0.634 31.643 32.600 -0.539 0.000 1.361 204 M HN -0.077 nan 8.290 nan 0.000 0.408 205 L N -0.807 120.052 121.223 -0.606 0.000 1.976 205 L HA -0.252 4.095 4.340 0.012 0.000 0.209 205 L C 2.293 178.588 176.870 -0.959 0.000 1.071 205 L CA 1.685 56.023 54.840 -0.836 0.000 0.746 205 L CB -0.828 40.798 42.059 -0.723 0.000 0.890 205 L HN 0.283 nan 8.230 nan 0.000 0.432 206 F N 0.576 120.168 119.950 -0.596 0.000 2.063 206 F HA -0.374 4.161 4.527 0.012 0.000 0.298 206 F C 2.582 178.174 175.800 -0.346 0.000 1.105 206 F CA 1.574 59.361 58.000 -0.356 0.000 1.215 206 F CB -0.534 38.355 39.000 -0.184 0.000 0.972 206 F HN 0.177 nan 8.300 nan 0.000 0.483 207 I N -0.827 119.659 120.570 -0.140 0.000 2.361 207 I HA -0.238 3.939 4.170 0.012 0.000 0.251 207 I C 2.278 178.246 176.117 -0.248 0.000 1.133 207 I CA 1.327 62.548 61.300 -0.132 0.000 1.413 207 I CB -0.635 37.318 38.000 -0.079 0.000 1.073 207 I HN 0.180 nan 8.210 nan 0.000 0.424 208 L N 0.546 121.479 121.223 -0.483 0.000 2.093 208 L HA -0.111 4.237 4.340 0.012 0.000 0.208 208 L C 2.215 178.485 176.870 -1.000 0.000 1.085 208 L CA 1.851 56.190 54.840 -0.834 0.000 0.755 208 L CB -0.582 40.858 42.059 -1.033 0.000 0.904 208 L HN 0.103 nan 8.230 nan 0.000 0.435 209 F N 0.112 119.665 119.950 -0.661 0.000 2.060 209 F HA -0.106 4.428 4.527 0.011 0.000 0.295 209 F C 2.452 178.066 175.800 -0.311 0.000 1.120 209 F CA 1.111 58.822 58.000 -0.483 0.000 1.205 209 F CB -1.261 37.690 39.000 -0.082 0.000 0.986 209 F HN -0.015 nan 8.300 nan 0.000 0.470 210 I N 0.169 120.728 120.570 -0.018 0.000 2.181 210 I HA -0.438 3.739 4.170 0.012 0.000 0.247 210 I C 2.721 178.770 176.117 -0.113 0.000 1.081 210 I CA 1.831 63.099 61.300 -0.053 0.000 1.340 210 I CB -0.844 37.125 38.000 -0.051 0.000 1.036 210 I HN 0.259 nan 8.210 nan 0.000 0.417 211 S N 1.748 117.288 115.700 -0.267 0.000 2.372 211 S HA -0.235 4.242 4.470 0.012 0.000 0.227 211 S C 1.393 175.862 174.600 -0.219 0.000 1.044 211 S CA 2.058 60.056 58.200 -0.335 0.000 1.050 211 S CB -0.577 62.150 63.200 -0.788 0.000 0.901 211 S HN 0.659 nan 8.310 nan 0.000 0.447 212 W N 0.678 121.808 121.300 -0.283 0.000 3.067 212 W HA 0.595 5.261 4.660 0.010 0.000 0.417 212 W C 1.393 177.743 176.519 -0.281 0.000 1.029 212 W CA -0.557 56.468 57.345 -0.534 0.000 1.992 212 W CB -1.506 27.614 29.460 -0.567 0.000 1.122 212 W HN 0.077 nan 8.180 nan 0.000 0.681 213 T N 1.274 115.917 114.554 0.148 0.000 2.977 213 T HA -0.011 4.347 4.350 0.012 0.000 0.271 213 T C 1.717 176.549 174.700 0.221 0.000 1.105 213 T CA 1.834 64.006 62.100 0.120 0.000 1.116 213 T CB -0.150 68.722 68.868 0.007 0.000 0.878 213 T HN 0.295 nan 8.240 nan 0.000 0.509 214 A N -0.582 122.282 122.820 0.073 0.000 2.310 214 A HA 0.368 4.695 4.320 0.012 0.000 0.230 214 A C 1.357 179.078 177.584 0.228 0.000 1.294 214 A CA -0.132 51.970 52.037 0.108 0.000 0.898 214 A CB -0.868 18.149 19.000 0.028 0.000 0.917 214 A HN 0.668 nan 8.150 nan 0.000 0.491 215 F N -2.061 118.072 119.950 0.306 0.000 2.530 215 F HA 0.001 4.534 4.527 0.010 0.000 0.292 215 F C 1.348 177.089 175.800 -0.098 0.000 1.109 215 F CA -0.281 57.717 58.000 -0.005 0.000 1.450 215 F CB 0.163 38.994 39.000 -0.281 0.000 1.114 215 F HN 0.479 nan 8.300 nan 0.000 0.560 216 W N 1.274 122.667 121.300 0.154 0.000 3.314 216 W HA 0.263 4.929 4.660 0.010 0.000 0.419 216 W C 0.454 177.011 176.519 0.063 0.000 1.021 216 W CA 0.042 57.434 57.345 0.079 0.000 1.935 216 W CB -0.055 29.437 29.460 0.052 0.000 1.008 216 W HN -0.177 nan 8.180 nan 0.000 0.803 217 S N -0.691 115.156 115.700 0.245 0.000 2.627 217 S HA 0.533 5.011 4.470 0.012 0.000 0.283 217 S C 0.547 175.229 174.600 0.137 0.000 1.127 217 S CA -0.275 58.029 58.200 0.173 0.000 0.863 217 S CB 1.897 65.193 63.200 0.160 0.000 1.121 217 S HN -0.019 nan 8.310 nan 0.000 0.479 218 T N 0.638 115.264 114.554 0.121 0.000 2.966 218 T HA 0.161 4.518 4.350 0.012 0.000 0.254 218 T C 0.420 175.215 174.700 0.160 0.000 0.961 218 T CA 0.249 62.422 62.100 0.122 0.000 0.915 218 T CB -0.087 68.832 68.868 0.085 0.000 1.186 218 T HN 0.759 nan 8.240 nan 0.000 0.505 219 S N 2.466 118.249 115.700 0.138 0.000 2.457 219 S HA 0.154 4.631 4.470 0.012 0.000 0.294 219 S C 0.824 175.528 174.600 0.173 0.000 1.201 219 S CA -0.661 57.627 58.200 0.147 0.000 1.112 219 S CB 0.040 63.298 63.200 0.097 0.000 1.018 219 S HN 0.294 nan 8.310 nan 0.000 0.511 220 Y N 3.077 123.409 120.300 0.054 0.000 2.128 220 Y HA -0.161 4.394 4.550 0.008 0.000 0.284 220 Y C 2.374 178.253 175.900 -0.035 0.000 1.154 220 Y CA 2.228 60.298 58.100 -0.051 0.000 1.149 220 Y CB -0.299 37.978 38.460 -0.304 0.000 0.976 220 Y HN 0.748 nan 8.280 nan 0.000 0.505 221 E N 0.402 120.635 120.200 0.053 0.000 2.070 221 E HA -0.207 4.150 4.350 0.012 0.000 0.197 221 E C 2.016 178.580 176.600 -0.060 0.000 1.004 221 E CA 1.506 57.889 56.400 -0.027 0.000 0.805 221 E CB -0.527 29.194 29.700 0.034 0.000 0.744 221 E HN 0.478 nan 8.360 nan 0.000 0.451 222 A N 0.002 122.815 122.820 -0.012 0.000 2.251 222 A HA 0.051 4.378 4.320 0.012 0.000 0.209 222 A C 1.556 179.128 177.584 -0.019 0.000 1.187 222 A CA 0.310 52.342 52.037 -0.009 0.000 0.823 222 A CB -0.112 18.900 19.000 0.020 0.000 0.846 222 A HN 0.105 nan 8.150 nan 0.000 0.486 223 N N -0.505 118.165 118.700 -0.050 0.000 2.439 223 N HA -0.040 4.707 4.740 0.012 0.000 0.176 223 N C 1.846 177.283 175.510 -0.121 0.000 1.029 223 N CA 1.509 54.531 53.050 -0.046 0.000 0.886 223 N CB 0.064 38.560 38.487 0.016 0.000 1.057 223 N HN 0.389 nan 8.380 nan 0.000 0.437 224 V N -1.626 118.134 119.914 -0.257 0.000 2.346 224 V HA -0.029 4.098 4.120 0.012 0.000 0.244 224 V C 1.817 177.840 176.094 -0.118 0.000 1.037 224 V CA 1.677 63.831 62.300 -0.243 0.000 1.029 224 V CB -1.293 30.285 31.823 -0.408 0.000 0.663 224 V HN 0.055 nan 8.190 nan 0.000 0.454 225 T N 1.024 115.517 114.554 -0.102 0.000 2.918 225 T HA -0.059 4.298 4.350 0.012 0.000 0.271 225 T C 1.649 176.332 174.700 -0.029 0.000 1.104 225 T CA 1.840 63.911 62.100 -0.049 0.000 1.114 225 T CB -0.280 68.567 68.868 -0.035 0.000 0.855 225 T HN 0.328 nan 8.240 nan 0.000 0.518 226 L N 0.388 121.590 121.223 -0.035 0.000 2.194 226 L HA 0.094 4.441 4.340 0.012 0.000 0.197 226 L C 2.529 179.393 176.870 -0.010 0.000 1.106 226 L CA 1.151 55.980 54.840 -0.019 0.000 0.785 226 L CB -0.883 41.166 42.059 -0.016 0.000 0.960 226 L HN 0.109 nan 8.230 nan 0.000 0.465 227 V N -0.535 119.371 119.914 -0.015 0.000 2.407 227 V HA -0.215 3.912 4.120 0.012 0.000 0.248 227 V C 2.551 178.703 176.094 0.096 0.000 1.055 227 V CA 1.200 63.507 62.300 0.012 0.000 1.049 227 V CB -0.560 31.277 31.823 0.023 0.000 0.662 227 V HN 0.224 nan 8.190 nan 0.000 0.455 228 V N -0.472 119.476 119.914 0.056 0.000 2.346 228 V HA -0.171 3.957 4.120 0.012 0.000 0.244 228 V C 2.618 178.754 176.094 0.070 0.000 1.037 228 V CA 2.020 64.364 62.300 0.073 0.000 1.029 228 V CB -0.287 31.551 31.823 0.026 0.000 0.663 228 V HN 0.530 nan 8.190 nan 0.000 0.454 229 S N 0.587 116.313 115.700 0.043 0.000 2.372 229 S HA -0.287 4.190 4.470 0.012 0.000 0.227 229 S C 2.190 176.830 174.600 0.066 0.000 1.044 229 S CA 2.394 60.619 58.200 0.041 0.000 1.050 229 S CB -0.551 62.663 63.200 0.024 0.000 0.901 229 S HN 0.888 nan 8.310 nan 0.000 0.447 230 T N 0.719 115.332 114.554 0.099 0.000 2.788 230 T HA -0.040 4.317 4.350 0.012 0.000 0.268 230 T C 1.751 176.551 174.700 0.167 0.000 1.044 230 T CA 1.212 63.404 62.100 0.153 0.000 1.139 230 T CB -0.569 68.400 68.868 0.170 0.000 0.867 230 T HN 0.235 nan 8.240 nan 0.000 0.454 231 L N 0.858 122.179 121.223 0.163 0.000 2.042 231 L HA 0.095 4.442 4.340 0.012 0.000 0.210 231 L C 2.381 179.185 176.870 -0.109 0.000 1.076 231 L CA 1.345 56.058 54.840 -0.213 0.000 0.749 231 L CB -0.739 41.320 42.059 -0.000 0.000 0.893 231 L HN 0.310 nan 8.230 nan 0.000 0.432 232 I N -0.273 120.300 120.570 0.006 0.000 2.069 232 I HA -0.414 3.763 4.170 0.012 0.000 0.237 232 I C 2.588 178.723 176.117 0.031 0.000 1.053 232 I CA 1.669 62.984 61.300 0.024 0.000 1.311 232 I CB -0.664 37.354 38.000 0.030 0.000 1.030 232 I HN 0.417 nan 8.210 nan 0.000 0.398 233 A N -0.394 122.460 122.820 0.057 0.000 2.042 233 A HA -0.352 3.975 4.320 0.012 0.000 0.222 233 A C 2.072 179.775 177.584 0.200 0.000 1.167 233 A CA 2.499 54.610 52.037 0.123 0.000 0.649 233 A CB -1.150 17.935 19.000 0.142 0.000 0.809 233 A HN 0.688 nan 8.150 nan 0.000 0.457 234 H N -0.846 118.181 119.070 -0.073 0.000 2.436 234 H HA 0.126 4.689 4.556 0.012 0.000 0.294 234 H C 1.684 176.935 175.328 -0.130 0.000 1.048 234 H CA 1.411 57.341 56.048 -0.196 0.000 1.353 234 H CB -0.166 29.216 29.762 -0.634 0.000 1.414 234 H HN 0.437 nan 8.280 nan 0.000 0.536 235 I N 0.401 120.936 120.570 -0.058 0.000 2.226 235 I HA -0.248 3.929 4.170 0.012 0.000 0.245 235 I C 2.659 178.752 176.117 -0.041 0.000 1.100 235 I CA 1.060 62.365 61.300 0.008 0.000 1.374 235 I CB -0.484 37.564 38.000 0.080 0.000 1.057 235 I HN 0.415 nan 8.210 nan 0.000 0.413 236 A N 0.355 123.153 122.820 -0.035 0.000 2.032 236 A HA -0.223 4.104 4.320 0.012 0.000 0.221 236 A C 2.007 179.432 177.584 -0.264 0.000 1.165 236 A CA 1.828 53.787 52.037 -0.130 0.000 0.645 236 A CB -0.825 18.093 19.000 -0.136 0.000 0.807 236 A HN 0.407 nan 8.150 nan 0.000 0.453 237 F N -1.088 118.730 119.950 -0.221 0.000 2.374 237 F HA 0.074 4.608 4.527 0.012 0.000 0.291 237 F C 2.056 177.699 175.800 -0.262 0.000 1.084 237 F CA 0.870 58.722 58.000 -0.246 0.000 1.413 237 F CB -0.496 38.326 39.000 -0.298 0.000 1.099 237 F HN 0.306 nan 8.300 nan 0.000 0.534 238 N N 0.964 119.564 118.700 -0.165 0.000 2.149 238 N HA -0.194 4.553 4.740 0.012 0.000 0.188 238 N C 1.772 177.256 175.510 -0.043 0.000 1.019 238 N CA 1.481 54.467 53.050 -0.106 0.000 0.857 238 N CB -0.236 38.239 38.487 -0.019 0.000 0.997 238 N HN 0.257 nan 8.380 nan 0.000 0.426 239 I N -0.455 120.078 120.570 -0.061 0.000 2.333 239 I HA -0.154 4.023 4.170 0.012 0.000 0.246 239 I C 1.990 178.049 176.117 -0.095 0.000 1.106 239 I CA 0.337 61.598 61.300 -0.066 0.000 1.411 239 I CB -0.093 37.868 38.000 -0.065 0.000 1.082 239 I HN 0.253 nan 8.210 nan 0.000 0.420 240 L N 0.086 121.226 121.223 -0.138 0.000 2.042 240 L HA -0.203 4.144 4.340 0.012 0.000 0.210 240 L C 2.290 179.094 176.870 -0.110 0.000 1.076 240 L CA 1.750 56.496 54.840 -0.157 0.000 0.749 240 L CB -0.298 41.609 42.059 -0.253 0.000 0.893 240 L HN -0.023 nan 8.230 nan 0.000 0.432 241 V N -0.626 119.244 119.914 -0.073 0.000 2.488 241 V HA -0.212 3.916 4.120 0.012 0.000 0.246 241 V C 2.461 178.515 176.094 -0.066 0.000 1.046 241 V CA 1.726 64.009 62.300 -0.029 0.000 1.053 241 V CB -0.274 31.572 31.823 0.039 0.000 0.679 241 V HN 0.581 nan 8.190 nan 0.000 0.458 242 E N -0.797 119.360 120.200 -0.071 0.000 2.338 242 E HA -0.187 4.170 4.350 0.012 0.000 0.197 242 E C 2.100 178.628 176.600 -0.120 0.000 1.007 242 E CA 1.338 57.681 56.400 -0.096 0.000 0.849 242 E CB 0.096 29.761 29.700 -0.060 0.000 0.774 242 E HN 0.519 nan 8.360 nan 0.000 0.506 243 T N 0.335 114.826 114.554 -0.105 0.000 2.937 243 T HA 0.032 4.389 4.350 0.012 0.000 0.260 243 T C 1.067 175.702 174.700 -0.108 0.000 1.051 243 T CA 0.396 62.437 62.100 -0.099 0.000 1.141 243 T CB 0.011 68.829 68.868 -0.083 0.000 0.879 243 T HN 0.120 nan 8.240 nan 0.000 0.459 244 N N 1.706 120.338 118.700 -0.113 0.000 2.597 244 N HA 0.262 5.010 4.740 0.012 0.000 0.269 244 N C -1.199 174.186 175.510 -0.208 0.000 1.204 244 N CA 0.101 53.090 53.050 -0.102 0.000 0.947 244 N CB 0.363 38.826 38.487 -0.041 0.000 1.258 244 N HN 0.194 nan 8.380 nan 0.000 0.508 245 L N 0.774 121.822 121.223 -0.290 0.000 2.735 245 L HA 0.331 4.678 4.340 0.012 0.000 0.258 245 L C -2.458 174.158 176.870 -0.423 0.000 0.920 245 L CA -1.264 53.257 54.840 -0.532 0.000 0.958 245 L CB 2.384 44.044 42.059 -0.664 0.000 1.499 245 L HN -0.027 nan 8.230 nan 0.000 0.441 246 P HA 0.263 nan 4.420 nan 0.000 0.277 246 P C -1.034 176.127 177.300 -0.232 0.000 1.271 246 P CA -0.551 62.396 63.100 -0.254 0.000 0.795 246 P CB 0.631 32.251 31.700 -0.133 0.000 1.101 247 K N 1.004 121.324 120.400 -0.133 0.000 2.155 247 K HA 0.134 4.461 4.320 0.012 0.000 0.240 247 K C 0.373 176.901 176.600 -0.119 0.000 1.193 247 K CA 0.132 56.346 56.287 -0.121 0.000 1.104 247 K CB -1.426 31.030 32.500 -0.074 0.000 1.558 247 K HN 0.528 nan 8.250 nan 0.000 0.313 248 T N -0.469 113.949 114.554 -0.227 0.000 2.934 248 T HA 0.079 4.436 4.350 0.012 0.000 0.306 248 T C -1.008 173.543 174.700 -0.247 0.000 1.042 248 T CA -0.895 60.984 62.100 -0.368 0.000 1.145 248 T CB 0.688 68.964 68.868 -0.986 0.000 0.982 248 T HN 0.238 nan 8.240 nan 0.000 0.544 249 P HA 0.142 nan 4.420 nan 0.000 0.249 249 P C -0.212 177.163 177.300 0.125 0.000 1.229 249 P CA 0.182 63.321 63.100 0.065 0.000 0.788 249 P CB -0.154 31.637 31.700 0.153 0.000 1.072 250 Y N -1.765 118.564 120.300 0.049 0.000 2.772 250 Y HA 0.780 5.337 4.550 0.012 0.000 0.324 250 Y C -0.011 175.930 175.900 0.069 0.000 1.169 250 Y CA -2.399 55.735 58.100 0.058 0.000 1.198 250 Y CB -0.004 38.491 38.460 0.059 0.000 1.402 250 Y HN -0.353 nan 8.280 nan 0.000 0.577 251 M N 2.210 121.954 119.600 0.241 0.000 2.149 251 M HA 0.415 4.903 4.480 0.012 0.000 0.342 251 M C -0.766 175.688 176.300 0.257 0.000 1.068 251 M CA -0.321 55.083 55.300 0.174 0.000 0.991 251 M CB 1.160 33.904 32.600 0.239 0.000 1.596 251 M HN 0.848 nan 8.290 nan 0.000 0.439 252 T N 2.971 117.619 114.554 0.158 0.000 2.795 252 T HA 0.019 4.376 4.350 0.012 0.000 0.314 252 T C 0.578 175.571 174.700 0.488 0.000 1.069 252 T CA -0.091 62.170 62.100 0.268 0.000 1.071 252 T CB 0.267 69.259 68.868 0.206 0.000 0.988 252 T HN 0.705 nan 8.240 nan 0.000 0.543 253 Y N 1.659 122.227 120.300 0.447 0.000 2.130 253 Y HA -0.081 4.477 4.550 0.012 0.000 0.287 253 Y C 2.721 178.945 175.900 0.540 0.000 1.124 253 Y CA 2.082 60.663 58.100 0.801 0.000 1.118 253 Y CB -1.144 37.775 38.460 0.764 0.000 0.994 253 Y HN 0.747 nan 8.280 nan 0.000 0.497 254 T N -1.139 113.646 114.554 0.386 0.000 3.007 254 T HA -0.047 4.310 4.350 0.012 0.000 0.270 254 T C 2.018 176.818 174.700 0.166 0.000 1.107 254 T CA 0.949 63.165 62.100 0.195 0.000 1.118 254 T CB -0.910 68.169 68.868 0.352 0.000 0.889 254 T HN 0.508 nan 8.240 nan 0.000 0.506 255 G N 0.920 109.852 108.800 0.220 0.000 2.464 255 G HA2 0.201 4.168 3.960 0.012 0.000 0.217 255 G HA3 0.201 4.168 3.960 0.012 0.000 0.217 255 G C 1.655 176.667 174.900 0.186 0.000 1.138 255 G CA 0.531 45.736 45.100 0.175 0.000 0.793 255 G HN 0.608 nan 8.290 nan 0.000 0.539 256 A N 1.730 124.655 122.820 0.174 0.000 1.825 256 A HA 0.054 4.381 4.320 0.012 0.000 0.214 256 A C 2.412 180.048 177.584 0.088 0.000 1.206 256 A CA 1.490 53.596 52.037 0.115 0.000 0.609 256 A CB -0.657 18.353 19.000 0.017 0.000 0.851 256 A HN 0.657 nan 8.150 nan 0.000 0.445 257 I N -1.854 118.659 120.570 -0.095 0.000 2.264 257 I HA -0.197 3.980 4.170 0.012 0.000 0.248 257 I C 2.229 178.364 176.117 0.030 0.000 1.111 257 I CA 2.010 63.239 61.300 -0.118 0.000 1.382 257 I CB -0.303 37.534 38.000 -0.271 0.000 1.060 257 I HN 0.345 nan 8.210 nan 0.000 0.418 258 I N 0.157 120.780 120.570 0.089 0.000 2.454 258 I HA -0.275 3.903 4.170 0.012 0.000 0.254 258 I C 2.243 178.535 176.117 0.291 0.000 1.156 258 I CA 1.545 62.939 61.300 0.157 0.000 1.433 258 I CB -0.041 38.024 38.000 0.109 0.000 1.082 258 I HN 0.432 nan 8.210 nan 0.000 0.432 259 F N 0.155 120.212 119.950 0.178 0.000 2.374 259 F HA -0.044 4.491 4.527 0.013 0.000 0.291 259 F C 2.224 178.153 175.800 0.216 0.000 1.084 259 F CA 0.655 58.831 58.000 0.293 0.000 1.413 259 F CB -0.120 38.998 39.000 0.196 0.000 1.099 259 F HN -0.095 nan 8.300 nan 0.000 0.534 260 M N 0.458 120.224 119.600 0.277 0.000 2.202 260 M HA -0.186 4.302 4.480 0.012 0.000 0.262 260 M C 1.744 178.045 176.300 0.001 0.000 1.063 260 M CA 1.629 56.998 55.300 0.115 0.000 1.097 260 M CB -0.401 32.217 32.600 0.030 0.000 1.382 260 M HN 0.213 nan 8.290 nan 0.000 0.413 261 I N 0.190 120.739 120.570 -0.035 0.000 2.226 261 I HA -0.288 3.890 4.170 0.012 0.000 0.245 261 I C 2.143 178.186 176.117 -0.124 0.000 1.100 261 I CA 1.506 62.727 61.300 -0.132 0.000 1.374 261 I CB -1.976 35.850 38.000 -0.290 0.000 1.057 261 I HN 0.285 nan 8.210 nan 0.000 0.413 262 Y N 0.441 120.612 120.300 -0.215 0.000 2.365 262 Y HA -0.236 4.321 4.550 0.011 0.000 0.287 262 Y C 2.305 178.163 175.900 -0.070 0.000 1.162 262 Y CA 1.025 58.977 58.100 -0.246 0.000 1.260 262 Y CB -0.418 37.818 38.460 -0.373 0.000 0.976 262 Y HN 0.092 nan 8.280 nan 0.000 0.548 263 L N -2.181 119.124 121.223 0.137 0.000 2.068 263 L HA -0.112 4.236 4.340 0.012 0.000 0.204 263 L C 1.727 178.820 176.870 0.372 0.000 1.076 263 L CA 1.340 56.333 54.840 0.254 0.000 0.753 263 L CB -1.511 40.715 42.059 0.280 0.000 0.910 263 L HN 0.071 nan 8.230 nan 0.000 0.439 264 F N -1.964 118.017 119.950 0.051 0.000 2.773 264 F HA -0.114 4.420 4.527 0.012 0.000 0.299 264 F C 1.583 177.338 175.800 -0.074 0.000 1.204 264 F CA 0.346 58.308 58.000 -0.063 0.000 1.454 264 F CB -0.974 38.009 39.000 -0.027 0.000 1.117 264 F HN 0.097 nan 8.300 nan 0.000 0.590 265 Y N -3.370 117.013 120.300 0.139 0.000 2.442 265 Y HA 0.075 4.632 4.550 0.012 0.000 0.250 265 Y C 1.830 177.874 175.900 0.241 0.000 1.113 265 Y CA -0.179 57.988 58.100 0.111 0.000 1.273 265 Y CB -0.052 38.410 38.460 0.003 0.000 1.138 265 Y HN 0.003 nan 8.280 nan 0.000 0.522 266 F N -0.229 119.847 119.950 0.210 0.000 2.222 266 F HA -0.034 4.501 4.527 0.013 0.000 0.285 266 F C 2.298 178.198 175.800 0.166 0.000 1.068 266 F CA 1.194 59.290 58.000 0.159 0.000 1.265 266 F CB -0.754 38.312 39.000 0.110 0.000 1.087 266 F HN -0.155 nan 8.300 nan 0.000 0.511 267 V N -0.363 119.668 119.914 0.195 0.000 2.594 267 V HA -0.081 4.047 4.120 0.012 0.000 0.253 267 V C 2.357 178.699 176.094 0.413 0.000 1.069 267 V CA 1.490 63.891 62.300 0.167 0.000 1.082 267 V CB -2.039 29.851 31.823 0.112 0.000 0.680 267 V HN 0.320 nan 8.190 nan 0.000 0.469 268 A N 0.485 123.593 122.820 0.481 0.000 1.865 268 A HA -0.129 4.198 4.320 0.012 0.000 0.217 268 A C 2.414 180.197 177.584 0.331 0.000 1.191 268 A CA 2.359 54.780 52.037 0.639 0.000 0.623 268 A CB -1.060 18.185 19.000 0.408 0.000 0.826 268 A HN 0.448 nan 8.150 nan 0.000 0.444 269 V N 0.201 120.229 119.914 0.191 0.000 2.626 269 V HA -0.182 3.945 4.120 0.012 0.000 0.252 269 V C 2.363 178.478 176.094 0.035 0.000 1.067 269 V CA 1.322 63.682 62.300 0.100 0.000 1.081 269 V CB -0.535 31.338 31.823 0.083 0.000 0.686 269 V HN 0.488 nan 8.190 nan 0.000 0.468 270 I N -0.087 120.458 120.570 -0.043 0.000 2.142 270 I HA -0.168 4.010 4.170 0.012 0.000 0.240 270 I C 2.581 178.723 176.117 0.042 0.000 1.078 270 I CA 1.560 62.815 61.300 -0.076 0.000 1.343 270 I CB -1.101 36.814 38.000 -0.141 0.000 1.046 270 I HN 0.419 nan 8.210 nan 0.000 0.405 271 E N 1.201 121.464 120.200 0.106 0.000 2.021 271 E HA -0.206 4.151 4.350 0.012 0.000 0.200 271 E C 2.239 178.915 176.600 0.126 0.000 1.015 271 E CA 2.759 59.203 56.400 0.073 0.000 0.824 271 E CB -0.353 29.358 29.700 0.017 0.000 0.762 271 E HN 0.321 nan 8.360 nan 0.000 0.454 272 V N -0.387 119.652 119.914 0.209 0.000 2.439 272 V HA -0.239 3.888 4.120 0.012 0.000 0.253 272 V C 2.347 178.631 176.094 0.317 0.000 1.074 272 V CA 2.472 64.919 62.300 0.245 0.000 1.076 272 V CB -1.483 30.465 31.823 0.208 0.000 0.664 272 V HN 0.134 nan 8.190 nan 0.000 0.461 273 T N -0.326 114.389 114.554 0.269 0.000 2.812 273 T HA -0.033 4.324 4.350 0.012 0.000 0.264 273 T C 1.917 176.704 174.700 0.145 0.000 1.042 273 T CA 1.655 63.918 62.100 0.272 0.000 1.140 273 T CB -0.007 68.966 68.868 0.176 0.000 0.870 273 T HN 0.343 nan 8.240 nan 0.000 0.445 274 V N 1.626 121.605 119.914 0.110 0.000 2.719 274 V HA -0.022 4.105 4.120 0.012 0.000 0.252 274 V C 2.416 178.555 176.094 0.075 0.000 1.065 274 V CA 1.129 63.480 62.300 0.086 0.000 1.086 274 V CB -0.363 31.484 31.823 0.041 0.000 0.700 274 V HN 0.484 nan 8.190 nan 0.000 0.467 275 Q N -0.988 118.859 119.800 0.079 0.000 2.615 275 Q HA -0.239 4.108 4.340 0.012 0.000 0.220 275 Q C 1.479 177.534 176.000 0.091 0.000 0.981 275 Q CA 1.701 57.539 55.803 0.060 0.000 0.939 275 Q CB -0.013 28.756 28.738 0.052 0.000 0.982 275 Q HN 0.879 nan 8.270 nan 0.000 0.550 276 H N -1.950 117.092 119.070 -0.046 0.000 2.089 276 H HA 0.021 4.582 4.556 0.008 0.000 0.206 276 H C 0.251 175.528 175.328 -0.086 0.000 0.872 276 H CA -0.036 55.942 56.048 -0.118 0.000 0.979 276 H CB -0.124 29.451 29.762 -0.312 0.000 1.266 276 H HN 0.216 nan 8.280 nan 0.000 0.389 277 Y N 0.739 121.007 120.300 -0.053 0.000 2.618 277 Y HA 0.102 4.659 4.550 0.011 0.000 0.351 277 Y C 0.559 176.408 175.900 -0.085 0.000 1.221 277 Y CA 0.578 58.630 58.100 -0.080 0.000 1.248 277 Y CB -0.071 38.368 38.460 -0.035 0.000 1.119 277 Y HN 0.346 nan 8.280 nan 0.000 0.483 278 L N -1.034 120.110 121.223 -0.133 0.000 3.699 278 L HA 0.224 4.571 4.340 0.012 0.000 0.344 278 L C 1.172 177.946 176.870 -0.159 0.000 1.196 278 L CA 0.209 54.964 54.840 -0.141 0.000 1.202 278 L CB 0.228 42.254 42.059 -0.055 0.000 1.592 278 L HN -0.082 nan 8.230 nan 0.000 0.631 279 K N -1.000 119.283 120.400 -0.194 0.000 2.373 279 K HA 0.174 4.501 4.320 0.012 0.000 0.200 279 K C 1.384 177.833 176.600 -0.253 0.000 1.054 279 K CA 0.939 57.112 56.287 -0.190 0.000 1.065 279 K CB 0.845 33.258 32.500 -0.145 0.000 0.886 279 K HN 0.256 nan 8.250 nan 0.000 0.546 280 V N -1.497 118.216 119.914 -0.335 0.000 2.795 280 V HA 0.141 4.269 4.120 0.012 0.000 0.243 280 V C 0.404 176.336 176.094 -0.270 0.000 1.069 280 V CA 0.007 62.126 62.300 -0.301 0.000 1.089 280 V CB -0.079 31.545 31.823 -0.333 0.000 0.756 280 V HN -0.011 nan 8.190 nan 0.000 0.471 281 E N 2.252 122.246 120.200 -0.343 0.000 2.406 281 E HA 0.110 4.467 4.350 0.012 0.000 0.258 281 E C 0.206 176.683 176.600 -0.206 0.000 1.043 281 E CA 0.298 56.515 56.400 -0.306 0.000 0.929 281 E CB 1.063 30.538 29.700 -0.375 0.000 0.969 281 E HN 0.382 nan 8.360 nan 0.000 0.462 282 S N 3.231 118.836 115.700 -0.158 0.000 4.053 282 S HA -0.054 4.424 4.470 0.012 0.000 0.184 282 S C 0.704 175.241 174.600 -0.105 0.000 1.324 282 S CA 0.345 58.473 58.200 -0.120 0.000 0.956 282 S CB -0.335 62.808 63.200 -0.095 0.000 1.503 282 S HN 0.378 nan 8.310 nan 0.000 0.440 283 Q N 1.023 120.754 119.800 -0.115 0.000 2.144 283 Q HA 0.227 4.575 4.340 0.012 0.000 0.305 283 Q C -2.138 173.807 176.000 -0.091 0.000 0.876 283 Q CA -1.300 54.445 55.803 -0.097 0.000 1.130 283 Q CB 0.471 29.148 28.738 -0.102 0.000 1.267 283 Q HN 0.257 nan 8.270 nan 0.000 0.433 284 P HA -0.144 nan 4.420 nan 0.000 0.227 284 P C 0.842 178.099 177.300 -0.073 0.000 1.145 284 P CA 1.183 64.235 63.100 -0.079 0.000 0.769 284 P CB 0.107 31.765 31.700 -0.071 0.000 0.769 285 A N 0.012 122.789 122.820 -0.070 0.000 1.859 285 A HA -0.280 4.047 4.320 0.012 0.000 0.217 285 A C 2.393 179.933 177.584 -0.073 0.000 1.198 285 A CA 2.167 54.164 52.037 -0.066 0.000 0.629 285 A CB -1.025 17.938 19.000 -0.061 0.000 0.830 285 A HN 0.051 nan 8.150 nan 0.000 0.446 286 R N -0.697 119.757 120.500 -0.076 0.000 2.057 286 R HA 0.131 4.479 4.340 0.012 0.000 0.229 286 R C 2.389 178.635 176.300 -0.091 0.000 1.136 286 R CA 1.590 57.642 56.100 -0.080 0.000 0.952 286 R CB -1.022 29.235 30.300 -0.073 0.000 0.848 286 R HN 0.463 nan 8.270 nan 0.000 0.430 287 A N 0.633 123.402 122.820 -0.085 0.000 1.877 287 A HA -0.261 4.066 4.320 0.012 0.000 0.218 287 A C 2.136 179.657 177.584 -0.105 0.000 1.301 287 A CA 2.503 54.489 52.037 -0.084 0.000 0.699 287 A CB -1.574 17.384 19.000 -0.070 0.000 0.844 287 A HN 0.476 nan 8.150 nan 0.000 0.464 288 A N -1.306 121.455 122.820 -0.098 0.000 2.263 288 A HA 0.191 4.519 4.320 0.012 0.000 0.205 288 A C 2.065 179.563 177.584 -0.143 0.000 1.226 288 A CA 1.605 53.571 52.037 -0.119 0.000 0.810 288 A CB -0.676 18.268 19.000 -0.093 0.000 0.784 288 A HN 0.573 nan 8.150 nan 0.000 0.486 289 S N -0.535 115.083 115.700 -0.137 0.000 2.355 289 S HA 0.014 4.492 4.470 0.012 0.000 0.216 289 S C 1.839 176.323 174.600 -0.194 0.000 1.037 289 S CA 0.833 58.945 58.200 -0.147 0.000 0.955 289 S CB -0.321 62.808 63.200 -0.117 0.000 0.877 289 S HN 0.528 nan 8.310 nan 0.000 0.488 290 I N 1.486 121.940 120.570 -0.193 0.000 2.099 290 I HA -0.224 3.953 4.170 0.012 0.000 0.239 290 I C 2.495 178.389 176.117 -0.372 0.000 1.066 290 I CA 1.743 62.891 61.300 -0.252 0.000 1.324 290 I CB -0.752 37.124 38.000 -0.207 0.000 1.037 290 I HN 0.364 nan 8.210 nan 0.000 0.401 291 T N 0.282 114.637 114.554 -0.333 0.000 2.665 291 T HA -0.248 4.109 4.350 0.012 0.000 0.268 291 T C 2.077 176.451 174.700 -0.544 0.000 1.035 291 T CA 1.139 62.987 62.100 -0.419 0.000 1.151 291 T CB -0.342 68.386 68.868 -0.233 0.000 0.862 291 T HN 0.176 nan 8.240 nan 0.000 0.438 292 R N 1.223 121.474 120.500 -0.415 0.000 2.103 292 R HA -0.012 4.336 4.340 0.012 0.000 0.242 292 R C 2.599 178.624 176.300 -0.458 0.000 1.142 292 R CA 1.833 57.680 56.100 -0.421 0.000 0.960 292 R CB -1.080 29.054 30.300 -0.278 0.000 0.858 292 R HN 0.496 nan 8.270 nan 0.000 0.439 293 A N -0.367 122.197 122.820 -0.426 0.000 1.872 293 A HA -0.073 4.254 4.320 0.012 0.000 0.214 293 A C 2.341 179.600 177.584 -0.542 0.000 1.187 293 A CA 1.611 53.412 52.037 -0.394 0.000 0.614 293 A CB -0.557 18.256 19.000 -0.311 0.000 0.826 293 A HN 0.346 nan 8.150 nan 0.000 0.442 294 S N 0.091 115.291 115.700 -0.833 0.000 2.392 294 S HA -0.225 4.252 4.470 0.012 0.000 0.232 294 S C 1.830 175.792 174.600 -1.064 0.000 1.041 294 S CA 1.617 59.019 58.200 -1.330 0.000 1.026 294 S CB -0.417 61.339 63.200 -2.406 0.000 0.845 294 S HN 0.618 nan 8.310 nan 0.000 0.465 295 R N 0.061 120.032 120.500 -0.882 0.000 2.355 295 R HA 0.008 4.355 4.340 0.012 0.000 0.219 295 R C 1.169 177.343 176.300 -0.210 0.000 1.107 295 R CA 0.682 56.473 56.100 -0.517 0.000 1.021 295 R CB -0.178 29.542 30.300 -0.966 0.000 0.852 295 R HN 0.366 nan 8.270 nan 0.000 0.475 296 I N -1.270 119.140 120.570 -0.266 0.000 3.518 296 I HA 0.097 4.275 4.170 0.012 0.000 0.260 296 I C 2.233 178.291 176.117 -0.097 0.000 1.148 296 I CA 0.634 61.853 61.300 -0.134 0.000 1.440 296 I CB -1.284 36.647 38.000 -0.115 0.000 1.485 296 I HN 0.010 nan 8.210 nan 0.000 0.456 297 A N 1.446 124.187 122.820 -0.131 0.000 1.915 297 A HA -0.267 4.060 4.320 0.012 0.000 0.220 297 A C 2.314 179.991 177.584 0.156 0.000 1.198 297 A CA 1.927 53.959 52.037 -0.008 0.000 0.647 297 A CB -1.278 17.693 19.000 -0.049 0.000 0.825 297 A HN 0.351 nan 8.150 nan 0.000 0.456 298 F N 0.012 119.819 119.950 -0.238 0.000 1.997 298 F HA -0.156 4.378 4.527 0.013 0.000 0.296 298 F C -0.033 175.685 175.800 -0.137 0.000 1.160 298 F CA 1.584 59.419 58.000 -0.274 0.000 1.176 298 F CB -1.283 37.447 39.000 -0.450 0.000 0.964 298 F HN 0.185 nan 8.300 nan 0.000 0.484 299 P HA -0.142 nan 4.420 nan 0.000 0.218 299 P C 1.634 179.114 177.300 0.301 0.000 1.148 299 P CA 1.224 64.378 63.100 0.091 0.000 0.822 299 P CB -0.054 31.614 31.700 -0.052 0.000 0.784 300 V N -0.334 119.691 119.914 0.184 0.000 2.223 300 V HA -0.210 3.917 4.120 0.012 0.000 0.244 300 V C 2.452 178.696 176.094 0.251 0.000 1.045 300 V CA 1.902 64.310 62.300 0.180 0.000 1.000 300 V CB -1.387 30.495 31.823 0.098 0.000 0.635 300 V HN -0.070 nan 8.190 nan 0.000 0.445 301 V N -0.297 119.777 119.914 0.267 0.000 2.439 301 V HA -0.322 3.805 4.120 0.012 0.000 0.253 301 V C 2.077 178.474 176.094 0.504 0.000 1.074 301 V CA 2.550 65.035 62.300 0.308 0.000 1.076 301 V CB -0.891 31.072 31.823 0.233 0.000 0.664 301 V HN 0.543 nan 8.190 nan 0.000 0.461 302 F N 0.639 120.928 119.950 0.565 0.000 2.009 302 F HA -0.182 4.353 4.527 0.013 0.000 0.293 302 F C 2.224 178.120 175.800 0.159 0.000 1.156 302 F CA 2.113 60.322 58.000 0.348 0.000 1.168 302 F CB -0.630 38.653 39.000 0.471 0.000 0.981 302 F HN 0.087 nan 8.300 nan 0.000 0.475 303 L N -0.070 121.347 121.223 0.323 0.000 2.197 303 L HA -0.224 4.124 4.340 0.012 0.000 0.215 303 L C 2.038 178.921 176.870 0.022 0.000 1.095 303 L CA 1.423 56.339 54.840 0.128 0.000 0.764 303 L CB -0.503 41.702 42.059 0.243 0.000 0.897 303 L HN 0.422 nan 8.230 nan 0.000 0.436 304 L N -0.140 121.125 121.223 0.070 0.000 2.068 304 L HA 0.015 4.362 4.340 0.012 0.000 0.204 304 L C 2.571 179.438 176.870 -0.006 0.000 1.076 304 L CA 1.761 56.625 54.840 0.041 0.000 0.753 304 L CB -0.563 41.545 42.059 0.081 0.000 0.910 304 L HN 0.266 nan 8.230 nan 0.000 0.439 305 A N -1.237 121.576 122.820 -0.012 0.000 2.168 305 A HA -0.123 4.205 4.320 0.012 0.000 0.215 305 A C 1.904 179.385 177.584 -0.173 0.000 1.152 305 A CA 1.417 53.423 52.037 -0.052 0.000 0.716 305 A CB -0.676 18.337 19.000 0.021 0.000 0.794 305 A HN 0.530 nan 8.150 nan 0.000 0.465 306 N N -0.618 117.916 118.700 -0.276 0.000 2.376 306 N HA 0.114 4.861 4.740 0.012 0.000 0.177 306 N C 1.358 176.792 175.510 -0.128 0.000 1.024 306 N CA 0.690 53.559 53.050 -0.301 0.000 0.893 306 N CB -0.148 38.068 38.487 -0.453 0.000 0.980 306 N HN 0.481 nan 8.380 nan 0.000 0.439 307 I N 0.067 120.591 120.570 -0.077 0.000 2.333 307 I HA -0.131 4.047 4.170 0.012 0.000 0.246 307 I C 1.352 177.487 176.117 0.029 0.000 1.106 307 I CA 0.442 61.733 61.300 -0.015 0.000 1.411 307 I CB 0.018 38.007 38.000 -0.018 0.000 1.082 307 I HN 0.092 nan 8.210 nan 0.000 0.420 308 I N 0.027 120.595 120.570 -0.003 0.000 2.179 308 I HA -0.262 3.915 4.170 0.012 0.000 0.242 308 I C 2.444 178.603 176.117 0.069 0.000 1.088 308 I CA 1.626 62.943 61.300 0.028 0.000 1.357 308 I CB -1.205 36.795 38.000 0.000 0.000 1.051 308 I HN 0.196 nan 8.210 nan 0.000 0.409 309 L N 1.031 122.242 121.223 -0.021 0.000 1.973 309 L HA -0.067 4.280 4.340 0.012 0.000 0.208 309 L C 2.658 179.525 176.870 -0.006 0.000 1.073 309 L CA 2.201 56.985 54.840 -0.095 0.000 0.746 309 L CB -1.072 40.878 42.059 -0.181 0.000 0.891 309 L HN 0.214 nan 8.230 nan 0.000 0.433 310 A N -0.908 121.956 122.820 0.074 0.000 1.903 310 A HA -0.347 3.980 4.320 0.012 0.000 0.219 310 A C 2.338 179.984 177.584 0.103 0.000 1.191 310 A CA 2.330 54.425 52.037 0.097 0.000 0.638 310 A CB -1.359 17.599 19.000 -0.069 0.000 0.823 310 A HN 0.552 nan 8.150 nan 0.000 0.451 311 F N -0.064 119.893 119.950 0.011 0.000 2.134 311 F HA -0.139 4.395 4.527 0.012 0.000 0.299 311 F C 1.768 177.663 175.800 0.158 0.000 1.097 311 F CA 1.725 59.768 58.000 0.071 0.000 1.264 311 F CB -0.280 38.743 39.000 0.038 0.000 1.001 311 F HN 0.182 nan 8.300 nan 0.000 0.479 312 L N -0.572 120.767 121.223 0.194 0.000 2.187 312 L HA -0.207 4.141 4.340 0.012 0.000 0.213 312 L C 1.730 178.766 176.870 0.276 0.000 1.100 312 L CA 1.669 56.580 54.840 0.118 0.000 0.765 312 L CB -0.950 41.137 42.059 0.048 0.000 0.904 312 L HN 0.152 nan 8.230 nan 0.000 0.437 313 F N -2.360 117.708 119.950 0.197 0.000 2.298 313 F HA 0.076 4.610 4.527 0.012 0.000 0.282 313 F C 2.131 178.058 175.800 0.211 0.000 1.045 313 F CA 0.533 58.702 58.000 0.281 0.000 1.280 313 F CB -1.143 38.154 39.000 0.496 0.000 1.114 313 F HN -0.074 nan 8.300 nan 0.000 0.546 314 F N 0.435 120.405 119.950 0.032 0.000 2.118 314 F HA 0.131 4.665 4.527 0.012 0.000 0.293 314 F C 2.708 178.411 175.800 -0.162 0.000 1.102 314 F CA 1.080 59.013 58.000 -0.111 0.000 1.247 314 F CB -1.668 37.219 39.000 -0.187 0.000 1.017 314 F HN -0.022 nan 8.300 nan 0.000 0.475 315 G N -1.411 107.350 108.800 -0.065 0.000 2.535 315 G HA2 -0.157 3.810 3.960 0.012 0.000 0.218 315 G HA3 -0.157 3.810 3.960 0.012 0.000 0.218 315 G C 0.302 174.980 174.900 -0.370 0.000 1.122 315 G CA 0.408 45.329 45.100 -0.300 0.000 0.769 315 G HN 0.225 nan 8.290 nan 0.000 0.549 316 F N 0.000 119.675 119.950 -0.458 0.000 2.286 316 F HA 0.000 4.534 4.527 0.012 0.000 0.279 316 F CA 0.000 57.838 58.000 -0.270 0.000 1.383 316 F CB 0.000 38.849 39.000 -0.252 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574