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 1qr7_1_D DATA FIRST_RESID 8 DATA SEQUENCE LRIKEIKELL PPVALLEKFP ATENAANTVA HARKAIHKIL KGNDDRLLVV DATA SEQUENCE IGPCSIHDPV AAKEYATRLL ALREELKDEL EIVMRVYFEK PRTTVGWKGL DATA SEQUENCE INDPHMDNSF QINDGLRIAR KLLLDINDSG LPAAGEFLDM ITPQYLADLM DATA SEQUENCE SWGAIGARTT ESQVHRELAS GLSCPVGFKN GTDGTIKVAI DAINAAGAPH DATA SEQUENCE CFLSVTKWGH SAIVNTSGNG DCHIILRGGK EPNYSAKHVA EVKEGLNKAG DATA SEQUENCE LPAQVMIDFS HANSSKQFKK QMDVCADVCQ QIAGGEKAII GVMVESHLVE DATA SEQUENCE GNQSLXXXXP LAYGKSITDA CIGWEDTDAL LRQLANAVKA RRG 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.870 176.870 -0.000 0.000 1.165 8 L CA 0.000 54.840 54.840 0.001 0.000 0.813 8 L CB 0.000 42.060 42.059 0.001 0.000 0.961 9 R N 0.652 121.151 120.500 -0.002 0.000 2.391 9 R HA 0.464 4.803 4.340 -0.001 0.000 0.249 9 R C -0.451 175.845 176.300 -0.008 0.000 0.957 9 R CA 0.011 56.108 56.100 -0.004 0.000 1.093 9 R CB -0.080 30.217 30.300 -0.004 0.000 1.156 9 R HN 0.246 nan 8.270 nan 0.000 0.526 10 I N 0.737 121.303 120.570 -0.007 0.000 2.355 10 I HA 0.125 4.294 4.170 -0.001 0.000 0.288 10 I C 0.821 176.934 176.117 -0.007 0.000 0.999 10 I CA -0.297 60.996 61.300 -0.011 0.000 1.163 10 I CB 1.834 39.829 38.000 -0.009 0.000 1.316 10 I HN -0.057 nan 8.210 nan 0.000 0.454 11 K N 4.069 124.463 120.400 -0.009 0.000 2.361 11 K HA 0.186 4.505 4.320 -0.001 0.000 0.196 11 K C 0.296 176.896 176.600 0.001 0.000 1.039 11 K CA 0.591 56.877 56.287 -0.002 0.000 1.001 11 K CB 0.571 33.071 32.500 -0.000 0.000 0.795 11 K HN 0.570 nan 8.250 nan 0.000 0.495 12 E N -0.019 120.179 120.200 -0.004 0.000 2.389 12 E HA 0.206 4.555 4.350 -0.001 0.000 0.281 12 E C -1.827 174.771 176.600 -0.003 0.000 1.111 12 E CA -0.494 55.906 56.400 0.001 0.000 0.869 12 E CB 1.430 31.134 29.700 0.008 0.000 1.259 12 E HN -0.150 nan 8.360 nan 0.000 0.434 13 I N 2.449 123.022 120.570 0.005 0.000 2.466 13 I HA 0.453 4.623 4.170 -0.001 0.000 0.289 13 I C -0.509 175.616 176.117 0.013 0.000 1.026 13 I CA -0.599 60.705 61.300 0.006 0.000 1.078 13 I CB 1.496 39.502 38.000 0.010 0.000 1.249 13 I HN 0.445 nan 8.210 nan 0.000 0.429 14 K N 4.456 124.865 120.400 0.015 0.000 2.385 14 K HA 0.415 4.735 4.320 -0.001 0.000 0.248 14 K C -0.297 176.318 176.600 0.025 0.000 0.955 14 K CA -0.873 55.427 56.287 0.022 0.000 0.816 14 K CB 2.561 35.077 32.500 0.027 0.000 1.250 14 K HN 0.527 nan 8.250 nan 0.000 0.434 15 E N 2.134 122.352 120.200 0.029 0.000 2.392 15 E HA 0.165 4.515 4.350 -0.001 0.000 0.259 15 E C -0.854 175.767 176.600 0.034 0.000 1.108 15 E CA -0.566 55.855 56.400 0.034 0.000 0.916 15 E CB 0.941 30.662 29.700 0.036 0.000 0.989 15 E HN 0.275 nan 8.360 nan 0.000 0.432 16 L N 2.082 123.331 121.223 0.044 0.000 2.406 16 L HA 0.310 4.649 4.340 -0.001 0.000 0.272 16 L C -0.939 175.976 176.870 0.075 0.000 0.980 16 L CA -0.649 54.221 54.840 0.050 0.000 0.831 16 L CB 1.450 43.546 42.059 0.061 0.000 1.253 16 L HN 0.572 nan 8.230 nan 0.000 0.406 17 L N 7.518 128.787 121.223 0.077 0.000 2.513 17 L HA 0.247 4.587 4.340 -0.001 0.000 0.272 17 L C -1.722 175.249 176.870 0.168 0.000 1.187 17 L CA -1.372 53.524 54.840 0.093 0.000 0.895 17 L CB 0.147 42.255 42.059 0.082 0.000 1.147 17 L HN 0.512 nan 8.230 nan 0.000 0.483 18 P HA 0.109 nan 4.420 nan 0.000 0.272 18 P C -2.288 174.878 177.300 -0.224 0.000 1.223 18 P CA -1.511 61.540 63.100 -0.081 0.000 0.784 18 P CB 0.354 31.966 31.700 -0.146 0.000 0.923 19 P HA -0.211 nan 4.420 nan 0.000 0.217 19 P C 1.583 178.612 177.300 -0.451 0.000 1.158 19 P CA 1.770 64.362 63.100 -0.847 0.000 0.887 19 P CB -0.535 30.627 31.700 -0.896 0.000 0.792 20 V N -2.908 116.694 119.914 -0.520 0.000 2.688 20 V HA -0.204 3.916 4.120 -0.001 0.000 0.256 20 V C 2.158 178.090 176.094 -0.269 0.000 1.084 20 V CA 1.833 63.845 62.300 -0.479 0.000 1.103 20 V CB -2.116 29.248 31.823 -0.766 0.000 0.688 20 V HN 0.054 nan 8.190 nan 0.000 0.480 21 A N 0.605 123.316 122.820 -0.182 0.000 1.897 21 A HA 0.058 4.378 4.320 -0.001 0.000 0.215 21 A C 2.202 179.726 177.584 -0.100 0.000 1.181 21 A CA 1.645 53.616 52.037 -0.110 0.000 0.620 21 A CB -0.480 18.489 19.000 -0.052 0.000 0.821 21 A HN 0.426 nan 8.150 nan 0.000 0.443 22 L N -0.365 120.844 121.223 -0.022 0.000 2.056 22 L HA -0.074 4.266 4.340 -0.001 0.000 0.207 22 L C 2.378 179.264 176.870 0.026 0.000 1.078 22 L CA 1.440 56.316 54.840 0.060 0.000 0.749 22 L CB -1.342 40.864 42.059 0.245 0.000 0.901 22 L HN 0.387 nan 8.230 nan 0.000 0.433 23 L N -0.995 120.205 121.223 -0.038 0.000 2.465 23 L HA -0.106 4.233 4.340 -0.001 0.000 0.224 23 L C 2.423 179.258 176.870 -0.058 0.000 1.145 23 L CA 0.478 55.296 54.840 -0.036 0.000 0.834 23 L CB -0.198 41.800 42.059 -0.101 0.000 0.944 23 L HN 0.243 nan 8.230 nan 0.000 0.451 24 E N 0.046 120.182 120.200 -0.106 0.000 2.127 24 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 24 E C 1.962 178.470 176.600 -0.153 0.000 0.964 24 E CA 0.442 56.777 56.400 -0.108 0.000 0.832 24 E CB 0.215 29.848 29.700 -0.112 0.000 0.790 24 E HN 0.325 nan 8.360 nan 0.000 0.465 25 K N -0.030 120.204 120.400 -0.277 0.000 2.057 25 K HA -0.059 4.261 4.320 -0.001 0.000 0.207 25 K C 0.200 176.441 176.600 -0.598 0.000 1.049 25 K CA 0.953 56.916 56.287 -0.539 0.000 0.931 25 K CB 0.084 32.076 32.500 -0.846 0.000 0.714 25 K HN -0.041 nan 8.250 nan 0.000 0.440 26 F N 2.408 122.353 119.950 -0.008 0.000 2.471 26 F HA 0.330 4.857 4.527 -0.001 0.000 0.318 26 F C -2.240 173.559 175.800 -0.001 0.000 1.308 26 F CA -2.565 55.434 58.000 -0.001 0.000 1.162 26 F CB 1.018 40.019 39.000 0.001 0.000 1.383 26 F HN -0.052 nan 8.300 nan 0.000 0.552 27 P HA 0.036 nan 4.420 nan 0.000 0.269 27 P C -0.079 177.276 177.300 0.091 0.000 1.209 27 P CA -0.048 63.100 63.100 0.079 0.000 0.776 27 P CB 0.893 32.618 31.700 0.042 0.000 0.876 28 A N 2.827 125.689 122.820 0.070 0.000 2.520 28 A HA 0.355 4.675 4.320 -0.001 0.000 0.245 28 A C 1.041 178.659 177.584 0.057 0.000 1.072 28 A CA 0.108 52.184 52.037 0.066 0.000 0.761 28 A CB -0.737 18.298 19.000 0.058 0.000 1.004 28 A HN 0.662 nan 8.150 nan 0.000 0.499 29 T N -0.195 114.392 114.554 0.056 0.000 2.754 29 T HA 0.234 4.584 4.350 -0.001 0.000 0.286 29 T C 0.970 175.696 174.700 0.043 0.000 0.997 29 T CA 0.296 62.424 62.100 0.047 0.000 0.982 29 T CB 0.743 69.637 68.868 0.044 0.000 1.027 29 T HN 0.718 nan 8.240 nan 0.000 0.529 30 E N 0.164 120.387 120.200 0.038 0.000 2.153 30 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 30 E C 1.733 178.356 176.600 0.039 0.000 0.988 30 E CA 0.894 57.317 56.400 0.038 0.000 0.811 30 E CB -0.056 29.663 29.700 0.032 0.000 0.746 30 E HN 0.535 nan 8.360 nan 0.000 0.466 31 N N 0.447 119.167 118.700 0.032 0.000 2.171 31 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 31 N C 1.679 177.211 175.510 0.038 0.000 1.021 31 N CA 1.228 54.294 53.050 0.027 0.000 0.854 31 N CB -0.451 38.047 38.487 0.019 0.000 0.994 31 N HN 0.189 nan 8.380 nan 0.000 0.426 32 A N 1.217 124.063 122.820 0.044 0.000 1.883 32 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 32 A C 2.377 180.000 177.584 0.064 0.000 1.186 32 A CA 2.268 54.337 52.037 0.053 0.000 0.624 32 A CB -1.024 18.008 19.000 0.054 0.000 0.822 32 A HN 0.325 nan 8.150 nan 0.000 0.444 33 A N -0.125 122.733 122.820 0.063 0.000 1.908 33 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 33 A C 2.020 179.662 177.584 0.096 0.000 1.181 33 A CA 1.779 53.859 52.037 0.071 0.000 0.627 33 A CB -0.682 18.355 19.000 0.061 0.000 0.818 33 A HN 0.597 nan 8.150 nan 0.000 0.445 34 N N -0.489 118.271 118.700 0.100 0.000 2.188 34 N HA -0.110 4.630 4.740 -0.001 0.000 0.184 34 N C 1.748 177.370 175.510 0.186 0.000 1.018 34 N CA 1.843 54.986 53.050 0.156 0.000 0.858 34 N CB -0.429 38.101 38.487 0.073 0.000 0.989 34 N HN 0.534 nan 8.380 nan 0.000 0.426 35 T N 1.220 115.835 114.554 0.101 0.000 2.652 35 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 35 T C 2.237 177.016 174.700 0.131 0.000 1.039 35 T CA 1.158 63.315 62.100 0.094 0.000 1.153 35 T CB -0.515 68.393 68.868 0.066 0.000 0.863 35 T HN -0.035 nan 8.240 nan 0.000 0.428 36 V N 1.944 121.928 119.914 0.118 0.000 2.255 36 V HA -0.213 3.907 4.120 -0.001 0.000 0.247 36 V C 2.963 179.125 176.094 0.114 0.000 1.051 36 V CA 1.836 64.204 62.300 0.114 0.000 1.018 36 V CB -1.412 30.470 31.823 0.099 0.000 0.641 36 V HN 0.570 nan 8.190 nan 0.000 0.445 37 A N -0.978 121.910 122.820 0.113 0.000 1.873 37 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 37 A C 2.136 179.723 177.584 0.006 0.000 1.193 37 A CA 2.218 54.288 52.037 0.054 0.000 0.629 37 A CB -0.910 18.111 19.000 0.035 0.000 0.826 37 A HN 0.716 nan 8.150 nan 0.000 0.447 38 H N -1.034 118.065 119.070 0.048 0.000 2.395 38 H HA 0.026 4.582 4.556 -0.001 0.000 0.299 38 H C 2.582 177.945 175.328 0.058 0.000 1.070 38 H CA 1.185 57.263 56.048 0.049 0.000 1.356 38 H CB -0.161 29.625 29.762 0.040 0.000 1.401 38 H HN 0.564 nan 8.280 nan 0.000 0.524 39 A N 1.444 124.366 122.820 0.171 0.000 1.902 39 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 39 A C 2.473 180.133 177.584 0.127 0.000 1.181 39 A CA 1.225 53.340 52.037 0.130 0.000 0.623 39 A CB -0.378 18.695 19.000 0.123 0.000 0.818 39 A HN 0.289 nan 8.150 nan 0.000 0.443 40 R N -0.443 120.130 120.500 0.121 0.000 2.081 40 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 40 R C 2.261 178.634 176.300 0.121 0.000 1.131 40 R CA 1.732 57.908 56.100 0.126 0.000 0.960 40 R CB -0.256 30.099 30.300 0.092 0.000 0.856 40 R HN 0.479 nan 8.270 nan 0.000 0.436 41 K N 0.174 120.615 120.400 0.069 0.000 2.063 41 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 41 K C 2.104 178.775 176.600 0.117 0.000 1.048 41 K CA 1.473 57.799 56.287 0.065 0.000 0.928 41 K CB -0.137 32.343 32.500 -0.032 0.000 0.713 41 K HN 0.173 nan 8.250 nan 0.000 0.442 42 A N 1.165 124.045 122.820 0.100 0.000 1.858 42 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 42 A C 2.101 179.737 177.584 0.086 0.000 1.190 42 A CA 1.490 53.580 52.037 0.088 0.000 0.617 42 A CB -0.634 18.415 19.000 0.081 0.000 0.827 42 A HN 0.216 nan 8.150 nan 0.000 0.443 43 I N -1.435 119.201 120.570 0.110 0.000 2.394 43 I HA -0.221 3.948 4.170 -0.001 0.000 0.251 43 I C 2.453 178.644 176.117 0.124 0.000 1.136 43 I CA 1.592 62.960 61.300 0.113 0.000 1.425 43 I CB -0.491 37.618 38.000 0.182 0.000 1.079 43 I HN 0.526 nan 8.210 nan 0.000 0.425 44 H N 1.802 120.919 119.070 0.078 0.000 2.293 44 H HA -0.141 4.415 4.556 -0.001 0.000 0.300 44 H C 2.097 177.456 175.328 0.051 0.000 1.082 44 H CA 1.694 57.782 56.048 0.067 0.000 1.308 44 H CB 0.179 29.970 29.762 0.049 0.000 1.375 44 H HN -0.088 nan 8.280 nan 0.000 0.495 45 K N 0.277 120.690 120.400 0.021 0.000 2.211 45 K HA -0.038 4.282 4.320 -0.001 0.000 0.203 45 K C 2.379 178.948 176.600 -0.053 0.000 1.050 45 K CA 0.934 57.201 56.287 -0.032 0.000 0.945 45 K CB -0.247 32.277 32.500 0.041 0.000 0.732 45 K HN 0.457 nan 8.250 nan 0.000 0.451 46 I N 0.219 120.771 120.570 -0.029 0.000 2.233 46 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 46 I C 1.955 178.041 176.117 -0.052 0.000 1.093 46 I CA 0.603 61.884 61.300 -0.032 0.000 1.380 46 I CB -0.214 37.770 38.000 -0.028 0.000 1.067 46 I HN -0.002 nan 8.210 nan 0.000 0.413 47 L N 1.036 122.222 121.223 -0.061 0.000 2.131 47 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 47 L C 2.280 179.090 176.870 -0.100 0.000 1.092 47 L CA 1.753 56.560 54.840 -0.055 0.000 0.759 47 L CB -0.948 41.106 42.059 -0.009 0.000 0.903 47 L HN 0.189 nan 8.230 nan 0.000 0.435 48 K N -0.671 119.611 120.400 -0.196 0.000 2.525 48 K HA 0.059 4.379 4.320 -0.001 0.000 0.192 48 K C 1.014 177.569 176.600 -0.075 0.000 1.029 48 K CA 0.678 56.861 56.287 -0.173 0.000 1.029 48 K CB -0.065 32.253 32.500 -0.303 0.000 0.814 48 K HN 0.358 nan 8.250 nan 0.000 0.503 49 G N 0.956 109.724 108.800 -0.052 0.000 2.160 49 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.251 49 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.251 49 G C 0.006 174.896 174.900 -0.016 0.000 1.008 49 G CA 0.568 45.653 45.100 -0.025 0.000 0.724 49 G HN 0.590 nan 8.290 nan 0.000 0.514 50 N N -0.395 118.294 118.700 -0.018 0.000 2.205 50 N HA 0.252 4.991 4.740 -0.001 0.000 0.201 50 N C -0.154 175.358 175.510 0.004 0.000 1.128 50 N CA 0.158 53.207 53.050 -0.002 0.000 0.867 50 N CB 0.564 39.055 38.487 0.006 0.000 0.996 50 N HN 0.372 nan 8.380 nan 0.000 0.503 51 D N 0.128 120.527 120.400 -0.001 0.000 2.819 51 D HA 0.053 4.693 4.640 -0.001 0.000 0.232 51 D C -1.073 175.225 176.300 -0.003 0.000 1.160 51 D CA -0.667 53.335 54.000 0.003 0.000 0.858 51 D CB 1.388 42.193 40.800 0.008 0.000 1.610 51 D HN 0.049 nan 8.370 nan 0.000 0.481 52 D N 2.412 122.811 120.400 -0.002 0.000 2.501 52 D HA 0.090 4.729 4.640 -0.001 0.000 0.226 52 D C 0.042 176.337 176.300 -0.007 0.000 1.198 52 D CA -0.341 53.656 54.000 -0.005 0.000 0.830 52 D CB 0.335 41.134 40.800 -0.001 0.000 1.014 52 D HN 0.175 nan 8.370 nan 0.000 0.496 53 R N -0.020 120.475 120.500 -0.009 0.000 2.726 53 R HA 0.407 4.746 4.340 -0.001 0.000 0.272 53 R C -0.259 176.026 176.300 -0.025 0.000 1.097 53 R CA -0.678 55.414 56.100 -0.013 0.000 1.198 53 R CB 0.903 31.198 30.300 -0.010 0.000 1.114 53 R HN 0.088 nan 8.270 nan 0.000 0.550 54 L N 1.927 123.130 121.223 -0.033 0.000 2.295 54 L HA 0.289 4.629 4.340 -0.001 0.000 0.285 54 L C -1.079 175.743 176.870 -0.080 0.000 1.035 54 L CA -0.670 54.140 54.840 -0.052 0.000 0.806 54 L CB 1.392 43.426 42.059 -0.040 0.000 1.214 54 L HN 0.374 nan 8.230 nan 0.000 0.426 55 L N 6.350 127.503 121.223 -0.117 0.000 2.360 55 L HA 0.484 4.824 4.340 -0.001 0.000 0.276 55 L C -0.960 175.783 176.870 -0.211 0.000 1.121 55 L CA 0.311 55.050 54.840 -0.168 0.000 0.845 55 L CB 0.951 42.877 42.059 -0.223 0.000 1.143 55 L HN 0.398 nan 8.230 nan 0.000 0.452 56 V N 6.285 126.075 119.914 -0.205 0.000 2.407 56 V HA 0.414 4.534 4.120 -0.001 0.000 0.291 56 V C -0.379 175.562 176.094 -0.256 0.000 1.018 56 V CA -0.685 61.479 62.300 -0.228 0.000 0.842 56 V CB 1.651 33.377 31.823 -0.160 0.000 0.996 56 V HN 0.521 nan 8.190 nan 0.000 0.426 57 V N 6.907 126.617 119.914 -0.340 0.000 2.347 57 V HA 0.606 4.726 4.120 -0.001 0.000 0.280 57 V C -0.287 175.647 176.094 -0.267 0.000 1.021 57 V CA -0.322 61.772 62.300 -0.345 0.000 0.847 57 V CB 1.504 32.978 31.823 -0.582 0.000 0.990 57 V HN 0.774 nan 8.190 nan 0.000 0.444 58 I N 3.704 124.161 120.570 -0.188 0.000 2.841 58 I HA 0.910 5.079 4.170 -0.001 0.000 0.298 58 I C -0.108 175.925 176.117 -0.141 0.000 1.304 58 I CA 0.130 61.337 61.300 -0.154 0.000 1.019 58 I CB 2.329 40.276 38.000 -0.088 0.000 1.282 58 I HN 0.795 nan 8.210 nan 0.000 0.432 59 G N 4.864 113.518 108.800 -0.244 0.000 2.359 59 G HA2 0.205 4.164 3.960 -0.001 0.000 0.293 59 G HA3 0.205 4.164 3.960 -0.001 0.000 0.293 59 G C -3.397 171.136 174.900 -0.611 0.000 1.300 59 G CA -0.860 43.892 45.100 -0.579 0.000 0.888 59 G HN 0.401 nan 8.290 nan 0.000 0.541 60 P HA 0.187 nan 4.420 nan 0.000 0.270 60 P C 1.278 178.295 177.300 -0.472 0.000 1.221 60 P CA 0.188 62.865 63.100 -0.705 0.000 0.788 60 P CB 0.748 31.896 31.700 -0.920 0.000 0.904 61 C N 1.001 120.127 119.300 -0.291 0.000 2.462 61 C HA 0.001 4.461 4.460 -0.001 0.000 0.278 61 C C 0.879 175.792 174.990 -0.129 0.000 1.253 61 C CA 1.650 60.554 59.018 -0.190 0.000 1.713 61 C CB -1.374 26.334 27.740 -0.054 0.000 2.049 61 C HN 0.716 nan 8.230 nan 0.000 0.477 62 S N -0.083 115.607 115.700 -0.016 0.000 2.541 62 S HA 0.697 5.167 4.470 -0.001 0.000 0.280 62 S C -1.149 173.521 174.600 0.115 0.000 1.112 62 S CA -0.654 57.612 58.200 0.111 0.000 0.925 62 S CB 1.196 64.595 63.200 0.332 0.000 1.067 62 S HN 0.212 nan 8.310 nan 0.000 0.479 63 I N 3.013 123.628 120.570 0.076 0.000 2.371 63 I HA 0.329 4.498 4.170 -0.001 0.000 0.290 63 I C 0.922 177.255 176.117 0.361 0.000 1.028 63 I CA -0.018 61.327 61.300 0.075 0.000 1.345 63 I CB 0.557 38.503 38.000 -0.089 0.000 1.407 63 I HN 1.044 nan 8.210 nan 0.000 0.501 64 H N 1.552 120.746 119.070 0.206 0.000 3.398 64 H HA 0.437 4.993 4.556 -0.001 0.000 0.260 64 H C -0.693 174.696 175.328 0.102 0.000 1.189 64 H CA -0.443 55.725 56.048 0.200 0.000 1.145 64 H CB 0.512 30.254 29.762 -0.033 0.000 1.599 64 H HN 0.367 nan 8.280 nan 0.000 0.615 65 D N 0.620 120.864 120.400 -0.259 0.000 2.470 65 D HA 0.198 4.837 4.640 -0.001 0.000 0.233 65 D C -2.215 174.016 176.300 -0.116 0.000 1.372 65 D CA -2.085 51.773 54.000 -0.236 0.000 0.994 65 D CB 1.968 42.488 40.800 -0.467 0.000 1.377 65 D HN -0.047 nan 8.370 nan 0.000 0.586 66 P HA -0.109 nan 4.420 nan 0.000 0.217 66 P C 1.555 178.861 177.300 0.010 0.000 1.150 66 P CA 0.407 63.517 63.100 0.017 0.000 0.832 66 P CB 0.460 32.179 31.700 0.033 0.000 0.787 67 V N 0.658 120.584 119.914 0.020 0.000 2.237 67 V HA -0.267 3.853 4.120 -0.001 0.000 0.245 67 V C 2.547 178.683 176.094 0.070 0.000 1.046 67 V CA 2.455 64.797 62.300 0.070 0.000 1.007 67 V CB -1.765 30.140 31.823 0.136 0.000 0.638 67 V HN 0.107 nan 8.190 nan 0.000 0.445 68 A N -0.321 122.466 122.820 -0.055 0.000 1.972 68 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 68 A C 2.347 179.913 177.584 -0.030 0.000 1.169 68 A CA 2.058 53.961 52.037 -0.225 0.000 0.635 68 A CB -0.662 17.966 19.000 -0.619 0.000 0.810 68 A HN 0.597 nan 8.150 nan 0.000 0.446 69 A N -0.486 122.321 122.820 -0.022 0.000 1.897 69 A HA -0.081 4.239 4.320 -0.001 0.000 0.215 69 A C 2.097 179.710 177.584 0.048 0.000 1.181 69 A CA 1.739 53.779 52.037 0.005 0.000 0.620 69 A CB -0.351 18.630 19.000 -0.031 0.000 0.821 69 A HN 0.486 nan 8.150 nan 0.000 0.443 70 K N -0.522 119.900 120.400 0.037 0.000 2.148 70 K HA -0.138 4.181 4.320 -0.001 0.000 0.204 70 K C 2.083 178.696 176.600 0.022 0.000 1.050 70 K CA 1.449 57.755 56.287 0.031 0.000 0.942 70 K CB -0.061 32.453 32.500 0.023 0.000 0.724 70 K HN 0.661 nan 8.250 nan 0.000 0.446 71 E N -0.511 119.708 120.200 0.031 0.000 2.046 71 E HA -0.212 4.138 4.350 -0.001 0.000 0.190 71 E C 1.804 178.342 176.600 -0.105 0.000 0.982 71 E CA 0.965 57.354 56.400 -0.019 0.000 0.800 71 E CB -0.118 29.607 29.700 0.042 0.000 0.756 71 E HN 0.324 nan 8.360 nan 0.000 0.449 72 Y N 0.872 121.090 120.300 -0.137 0.000 2.114 72 Y HA -0.324 4.226 4.550 -0.001 0.000 0.282 72 Y C 2.123 177.922 175.900 -0.170 0.000 1.165 72 Y CA 2.123 60.115 58.100 -0.181 0.000 1.148 72 Y CB -0.402 38.021 38.460 -0.062 0.000 0.972 72 Y HN 0.138 nan 8.280 nan 0.000 0.504 73 A N -0.395 122.507 122.820 0.137 0.000 1.908 73 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 73 A C 2.257 179.821 177.584 -0.034 0.000 1.181 73 A CA 2.701 54.790 52.037 0.087 0.000 0.627 73 A CB -1.549 17.494 19.000 0.073 0.000 0.818 73 A HN 0.637 nan 8.150 nan 0.000 0.445 74 T N -1.744 112.760 114.554 -0.083 0.000 2.777 74 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 74 T C 1.957 176.558 174.700 -0.164 0.000 1.040 74 T CA 1.088 63.129 62.100 -0.099 0.000 1.141 74 T CB -0.342 68.472 68.868 -0.091 0.000 0.868 74 T HN 0.463 nan 8.240 nan 0.000 0.444 75 R N 0.846 121.146 120.500 -0.332 0.000 2.070 75 R HA 0.140 4.480 4.340 -0.001 0.000 0.233 75 R C 2.597 178.757 176.300 -0.233 0.000 1.137 75 R CA 0.889 56.704 56.100 -0.474 0.000 0.945 75 R CB -1.096 28.465 30.300 -1.232 0.000 0.845 75 R HN 0.363 nan 8.270 nan 0.000 0.430 76 L N 1.164 122.245 121.223 -0.236 0.000 2.083 76 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 76 L C 2.412 179.317 176.870 0.058 0.000 1.083 76 L CA 0.896 55.777 54.840 0.069 0.000 0.752 76 L CB -0.284 41.843 42.059 0.114 0.000 0.899 76 L HN 0.146 nan 8.230 nan 0.000 0.433 77 L N 0.129 121.358 121.223 0.010 0.000 2.046 77 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 77 L C 2.585 179.463 176.870 0.013 0.000 1.077 77 L CA 2.061 56.909 54.840 0.014 0.000 0.747 77 L CB -0.882 41.177 42.059 -0.001 0.000 0.896 77 L HN 0.184 nan 8.230 nan 0.000 0.432 78 A N -0.556 122.266 122.820 0.003 0.000 1.851 78 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 78 A C 2.215 179.822 177.584 0.038 0.000 1.195 78 A CA 2.059 54.104 52.037 0.013 0.000 0.622 78 A CB -1.129 17.874 19.000 0.006 0.000 0.831 78 A HN 0.419 nan 8.150 nan 0.000 0.444 79 L N -0.068 121.201 121.223 0.076 0.000 2.079 79 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 79 L C 2.575 179.470 176.870 0.042 0.000 1.081 79 L CA 2.249 57.135 54.840 0.076 0.000 0.752 79 L CB -0.805 41.332 42.059 0.130 0.000 0.896 79 L HN 0.561 nan 8.230 nan 0.000 0.433 80 R N -0.349 120.177 120.500 0.042 0.000 2.083 80 R HA -0.199 4.141 4.340 -0.001 0.000 0.237 80 R C 2.074 178.384 176.300 0.016 0.000 1.137 80 R CA 1.923 58.039 56.100 0.026 0.000 0.951 80 R CB -0.171 30.146 30.300 0.028 0.000 0.851 80 R HN 0.466 nan 8.270 nan 0.000 0.434 81 E N -0.100 120.109 120.200 0.015 0.000 2.107 81 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 81 E C 1.888 178.493 176.600 0.009 0.000 0.982 81 E CA 1.229 57.635 56.400 0.009 0.000 0.809 81 E CB 0.003 29.706 29.700 0.006 0.000 0.756 81 E HN 0.495 nan 8.360 nan 0.000 0.459 82 E N 0.417 120.624 120.200 0.012 0.000 2.152 82 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 82 E C 1.273 177.877 176.600 0.006 0.000 0.983 82 E CA 0.625 57.031 56.400 0.009 0.000 0.818 82 E CB 0.301 30.009 29.700 0.014 0.000 0.758 82 E HN 0.127 nan 8.360 nan 0.000 0.467 83 L N 1.525 122.751 121.223 0.005 0.000 2.607 83 L HA 0.080 4.420 4.340 -0.001 0.000 0.228 83 L C 1.866 178.736 176.870 -0.001 0.000 1.123 83 L CA 0.722 55.562 54.840 -0.001 0.000 0.890 83 L CB -0.241 41.814 42.059 -0.007 0.000 1.103 83 L HN 0.193 nan 8.230 nan 0.000 0.468 84 K N -1.044 119.357 120.400 0.003 0.000 2.589 84 K HA -0.181 4.139 4.320 -0.001 0.000 0.195 84 K C 0.832 177.435 176.600 0.005 0.000 1.040 84 K CA 1.320 57.609 56.287 0.004 0.000 0.950 84 K CB -0.002 32.502 32.500 0.008 0.000 0.781 84 K HN 0.046 nan 8.250 nan 0.000 0.486 85 D N 0.669 121.071 120.400 0.003 0.000 2.305 85 D HA -0.023 4.617 4.640 -0.001 0.000 0.206 85 D C 0.856 177.157 176.300 0.001 0.000 0.974 85 D CA 0.707 54.709 54.000 0.004 0.000 0.871 85 D CB 0.428 41.230 40.800 0.004 0.000 0.947 85 D HN 0.356 nan 8.370 nan 0.000 0.516 86 E N -1.126 119.072 120.200 -0.003 0.000 2.474 86 E HA 0.313 4.662 4.350 -0.001 0.000 0.215 86 E C -0.264 176.329 176.600 -0.012 0.000 0.867 86 E CA 0.131 56.528 56.400 -0.006 0.000 1.135 86 E CB 1.120 30.816 29.700 -0.007 0.000 1.147 86 E HN 0.110 nan 8.360 nan 0.000 0.534 87 L N 0.770 121.984 121.223 -0.015 0.000 2.408 87 L HA 0.550 4.890 4.340 -0.001 0.000 0.268 87 L C -0.708 176.148 176.870 -0.023 0.000 0.986 87 L CA -1.119 53.706 54.840 -0.026 0.000 0.820 87 L CB 2.219 44.258 42.059 -0.032 0.000 1.303 87 L HN -0.168 nan 8.230 nan 0.000 0.411 88 E N 3.131 123.310 120.200 -0.034 0.000 2.055 88 E HA 0.468 4.817 4.350 -0.001 0.000 0.274 88 E C -1.168 175.401 176.600 -0.051 0.000 0.949 88 E CA -0.092 56.291 56.400 -0.027 0.000 0.775 88 E CB 0.811 30.498 29.700 -0.022 0.000 1.097 88 E HN 0.413 nan 8.360 nan 0.000 0.404 89 I N 4.860 125.411 120.570 -0.032 0.000 2.336 89 I HA 0.325 4.494 4.170 -0.001 0.000 0.292 89 I C -0.730 175.372 176.117 -0.024 0.000 0.991 89 I CA -0.980 60.297 61.300 -0.038 0.000 1.227 89 I CB 1.479 39.474 38.000 -0.008 0.000 1.366 89 I HN 0.276 nan 8.210 nan 0.000 0.466 90 V N 7.157 127.037 119.914 -0.058 0.000 2.604 90 V HA 0.388 4.508 4.120 -0.001 0.000 0.305 90 V C -0.048 176.027 176.094 -0.031 0.000 1.043 90 V CA -0.695 61.584 62.300 -0.036 0.000 0.888 90 V CB 2.027 33.804 31.823 -0.075 0.000 0.995 90 V HN 0.689 nan 8.190 nan 0.000 0.429 91 M N 4.279 123.885 119.600 0.010 0.000 2.233 91 M HA 0.464 4.943 4.480 -0.001 0.000 0.355 91 M C 0.209 176.479 176.300 -0.050 0.000 1.191 91 M CA -0.468 54.830 55.300 -0.004 0.000 1.101 91 M CB 0.655 33.277 32.600 0.037 0.000 1.592 91 M HN 0.558 nan 8.290 nan 0.000 0.461 92 R N 3.741 124.151 120.500 -0.149 0.000 2.387 92 R HA 0.181 4.521 4.340 -0.001 0.000 0.321 92 R C -0.949 175.241 176.300 -0.183 0.000 1.174 92 R CA -0.101 55.889 56.100 -0.183 0.000 1.002 92 R CB -0.393 29.606 30.300 -0.502 0.000 1.028 92 R HN 0.493 nan 8.270 nan 0.000 0.482 93 V N 5.355 125.233 119.914 -0.060 0.000 2.192 93 V HA 0.107 4.226 4.120 -0.001 0.000 0.264 93 V C -0.669 175.169 176.094 -0.427 0.000 1.155 93 V CA -0.683 61.418 62.300 -0.331 0.000 1.005 93 V CB -0.351 31.263 31.823 -0.347 0.000 1.201 93 V HN 0.500 nan 8.190 nan 0.000 0.468 94 Y N 2.617 122.582 120.300 -0.557 0.000 2.504 94 Y HA 0.411 4.961 4.550 -0.001 0.000 0.351 94 Y C 0.858 176.518 175.900 -0.400 0.000 0.988 94 Y CA -1.389 56.460 58.100 -0.418 0.000 1.239 94 Y CB 0.340 38.669 38.460 -0.220 0.000 1.128 94 Y HN 0.475 nan 8.280 nan 0.000 0.525 95 F N 0.561 120.479 119.950 -0.054 0.000 2.698 95 F HA 0.078 4.605 4.527 -0.001 0.000 0.295 95 F C 0.576 176.263 175.800 -0.188 0.000 1.124 95 F CA 0.047 57.983 58.000 -0.107 0.000 1.426 95 F CB 0.545 39.465 39.000 -0.133 0.000 1.120 95 F HN 0.337 nan 8.300 nan 0.000 0.583 96 E N 0.564 120.735 120.200 -0.049 0.000 2.256 96 E HA 0.417 4.767 4.350 -0.001 0.000 0.268 96 E C -1.177 175.350 176.600 -0.122 0.000 0.877 96 E CA -1.115 55.206 56.400 -0.132 0.000 0.757 96 E CB 2.141 31.766 29.700 -0.125 0.000 1.183 96 E HN -0.198 nan 8.360 nan 0.000 0.418 97 K N 2.795 123.115 120.400 -0.134 0.000 2.376 97 K HA 0.406 4.725 4.320 -0.001 0.000 0.257 97 K C -2.559 174.009 176.600 -0.053 0.000 0.939 97 K CA -2.503 53.747 56.287 -0.061 0.000 0.809 97 K CB 1.998 34.473 32.500 -0.041 0.000 1.121 97 K HN 0.471 nan 8.250 nan 0.000 0.425 98 P HA 0.255 nan 4.420 nan 0.000 0.287 98 P C -0.399 176.905 177.300 0.007 0.000 1.307 98 P CA -0.548 62.539 63.100 -0.022 0.000 0.777 98 P CB 0.741 32.417 31.700 -0.039 0.000 0.883 99 R N 1.935 122.442 120.500 0.012 0.000 2.459 99 R HA 0.218 4.557 4.340 -0.001 0.000 0.281 99 R C 1.774 178.092 176.300 0.029 0.000 1.050 99 R CA -0.157 55.964 56.100 0.035 0.000 1.055 99 R CB 0.176 30.503 30.300 0.045 0.000 1.045 99 R HN 0.501 nan 8.270 nan 0.000 0.495 100 T N -2.352 112.225 114.554 0.037 0.000 2.867 100 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 100 T C 1.278 175.995 174.700 0.028 0.000 1.057 100 T CA 1.821 63.940 62.100 0.030 0.000 1.136 100 T CB 0.029 68.918 68.868 0.035 0.000 0.874 100 T HN 0.679 nan 8.240 nan 0.000 0.466 101 T N -0.068 114.506 114.554 0.034 0.000 3.359 101 T HA 0.497 4.847 4.350 -0.001 0.000 0.160 101 T C 0.378 175.100 174.700 0.035 0.000 0.924 101 T CA 0.216 62.335 62.100 0.031 0.000 0.951 101 T CB 0.092 68.979 68.868 0.032 0.000 1.404 101 T HN 0.516 nan 8.240 nan 0.000 0.309 102 V N -0.578 119.364 119.914 0.047 0.000 2.960 102 V HA 0.990 5.110 4.120 -0.001 0.000 0.315 102 V C 0.099 176.243 176.094 0.082 0.000 1.087 102 V CA -0.134 62.202 62.300 0.060 0.000 0.982 102 V CB 0.901 32.762 31.823 0.062 0.000 1.039 102 V HN 1.448 nan 8.190 nan 0.000 0.437 103 G N 0.069 108.936 108.800 0.110 0.000 2.324 103 G HA2 0.293 4.252 3.960 -0.001 0.000 0.293 103 G HA3 0.293 4.252 3.960 -0.001 0.000 0.293 103 G C -2.117 172.912 174.900 0.215 0.000 1.297 103 G CA -0.418 44.776 45.100 0.156 0.000 0.853 103 G HN 1.600 nan 8.290 nan 0.000 0.535 104 W N 1.487 122.819 121.300 0.053 0.000 2.303 104 W HA 0.599 5.258 4.660 -0.001 0.000 0.318 104 W C 0.965 177.525 176.519 0.068 0.000 1.362 104 W CA -0.151 57.231 57.345 0.062 0.000 1.234 104 W CB 0.835 30.308 29.460 0.022 0.000 1.248 104 W HN 0.432 nan 8.180 nan 0.000 0.546 105 K N 5.265 125.438 120.400 -0.378 0.000 2.417 105 K HA 0.367 4.687 4.320 -0.001 0.000 0.196 105 K C 0.540 176.722 176.600 -0.696 0.000 1.023 105 K CA 0.527 56.586 56.287 -0.381 0.000 1.122 105 K CB -0.027 32.355 32.500 -0.196 0.000 0.850 105 K HN 0.750 nan 8.250 nan 0.000 0.521 106 G N 0.490 108.311 108.800 -1.633 0.000 2.423 106 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.684 106 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.684 106 G C -0.078 174.240 174.900 -0.969 0.000 1.309 106 G CA -0.682 43.589 45.100 -1.382 0.000 0.950 106 G HN 0.084 nan 8.290 nan 0.000 0.587 107 L N 0.236 121.334 121.223 -0.209 0.000 2.083 107 L HA 0.151 4.491 4.340 -0.001 0.000 0.209 107 L C 2.809 179.659 176.870 -0.035 0.000 1.083 107 L CA 1.880 56.806 54.840 0.143 0.000 0.752 107 L CB -0.375 41.888 42.059 0.341 0.000 0.899 107 L HN 0.647 nan 8.230 nan 0.000 0.433 108 I N -0.224 120.273 120.570 -0.122 0.000 2.202 108 I HA -0.315 3.855 4.170 -0.001 0.000 0.242 108 I C 2.386 178.419 176.117 -0.140 0.000 1.091 108 I CA 1.675 62.864 61.300 -0.186 0.000 1.368 108 I CB -0.615 37.253 38.000 -0.219 0.000 1.058 108 I HN 0.467 nan 8.210 nan 0.000 0.410 109 N N 0.356 118.970 118.700 -0.143 0.000 2.120 109 N HA -0.187 4.553 4.740 -0.001 0.000 0.188 109 N C 0.219 175.779 175.510 0.083 0.000 1.024 109 N CA 1.440 54.460 53.050 -0.050 0.000 0.852 109 N CB 0.238 38.667 38.487 -0.097 0.000 1.003 109 N HN 0.194 nan 8.380 nan 0.000 0.424 110 D N -0.629 119.769 120.400 -0.004 0.000 2.472 110 D HA 0.240 4.879 4.640 -0.001 0.000 0.248 110 D C -1.918 174.486 176.300 0.173 0.000 1.271 110 D CA -1.682 52.357 54.000 0.065 0.000 0.888 110 D CB 1.373 42.220 40.800 0.078 0.000 1.337 110 D HN 0.078 nan 8.370 nan 0.000 0.526 111 P HA -0.149 nan 4.420 nan 0.000 0.216 111 P C 0.653 177.936 177.300 -0.029 0.000 1.153 111 P CA 1.195 64.258 63.100 -0.062 0.000 0.848 111 P CB 0.077 31.602 31.700 -0.291 0.000 0.787 112 H N -0.936 118.191 119.070 0.095 0.000 2.547 112 H HA 0.268 4.824 4.556 -0.001 0.000 0.274 112 H C 1.067 176.394 175.328 -0.002 0.000 1.024 112 H CA -0.220 55.849 56.048 0.035 0.000 1.155 112 H CB -0.876 28.884 29.762 -0.002 0.000 1.344 112 H HN -0.098 nan 8.280 nan 0.000 0.598 113 M N 0.838 120.496 119.600 0.096 0.000 2.746 113 M HA -0.269 4.211 4.480 -0.001 0.000 0.153 113 M C -0.521 175.725 176.300 -0.089 0.000 0.676 113 M CA 1.073 56.315 55.300 -0.096 0.000 0.524 113 M CB -1.041 31.356 32.600 -0.339 0.000 1.929 113 M HN 0.433 nan 8.290 nan 0.000 0.418 114 D N 0.079 120.454 120.400 -0.043 0.000 2.193 114 D HA 0.286 4.926 4.640 -0.001 0.000 0.249 114 D C -0.326 175.882 176.300 -0.153 0.000 1.034 114 D CA -0.681 53.279 54.000 -0.068 0.000 0.902 114 D CB 0.359 41.136 40.800 -0.039 0.000 1.182 114 D HN 0.261 nan 8.370 nan 0.000 0.436 115 N N 0.086 118.653 118.700 -0.222 0.000 2.744 115 N HA 0.068 4.808 4.740 -0.001 0.000 0.290 115 N C 0.492 175.592 175.510 -0.683 0.000 1.206 115 N CA -0.139 52.541 53.050 -0.617 0.000 1.119 115 N CB 0.183 38.469 38.487 -0.335 0.000 1.449 115 N HN 0.422 nan 8.380 nan 0.000 0.514 116 S N 0.619 115.982 115.700 -0.560 0.000 2.497 116 S HA 0.088 4.558 4.470 -0.001 0.000 0.221 116 S C 0.534 175.087 174.600 -0.079 0.000 1.037 116 S CA -0.464 57.623 58.200 -0.188 0.000 0.920 116 S CB -0.361 62.843 63.200 0.008 0.000 0.800 116 S HN 0.497 nan 8.310 nan 0.000 0.505 117 F N 1.915 121.898 119.950 0.055 0.000 3.027 117 F HA -0.148 4.379 4.527 -0.001 0.000 0.276 117 F C 0.362 176.155 175.800 -0.012 0.000 0.967 117 F CA 0.099 58.105 58.000 0.010 0.000 0.929 117 F CB -2.009 36.995 39.000 0.006 0.000 0.873 117 F HN 0.241 nan 8.300 nan 0.000 0.787 118 Q N 1.102 120.934 119.800 0.052 0.000 3.141 118 Q HA 0.179 4.518 4.340 -0.001 0.000 0.304 118 Q C 1.719 177.700 176.000 -0.032 0.000 1.305 118 Q CA 0.195 56.012 55.803 0.023 0.000 0.929 118 Q CB -0.271 28.480 28.738 0.022 0.000 1.701 118 Q HN 0.712 nan 8.270 nan 0.000 0.483 119 I N -0.390 120.178 120.570 -0.004 0.000 2.399 119 I HA -0.347 3.823 4.170 -0.001 0.000 0.254 119 I C 1.724 177.780 176.117 -0.101 0.000 1.146 119 I CA 0.826 62.089 61.300 -0.063 0.000 1.412 119 I CB -0.160 37.808 38.000 -0.054 0.000 1.076 119 I HN 0.354 nan 8.210 nan 0.000 0.432 120 N N 0.725 119.391 118.700 -0.056 0.000 2.171 120 N HA -0.146 4.593 4.740 -0.001 0.000 0.184 120 N C 1.426 176.909 175.510 -0.044 0.000 1.021 120 N CA 1.265 54.284 53.050 -0.052 0.000 0.854 120 N CB -0.228 38.254 38.487 -0.008 0.000 0.994 120 N HN 0.359 nan 8.380 nan 0.000 0.426 121 D N 0.567 120.950 120.400 -0.028 0.000 2.117 121 D HA -0.074 4.566 4.640 -0.001 0.000 0.197 121 D C 1.941 178.192 176.300 -0.080 0.000 0.987 121 D CA 0.963 54.952 54.000 -0.019 0.000 0.829 121 D CB -0.560 40.245 40.800 0.007 0.000 0.961 121 D HN 0.279 nan 8.370 nan 0.000 0.460 122 G N 1.005 109.724 108.800 -0.134 0.000 2.469 122 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.219 122 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.219 122 G C 1.813 176.568 174.900 -0.241 0.000 1.150 122 G CA 0.456 45.449 45.100 -0.178 0.000 0.763 122 G HN 0.259 nan 8.290 nan 0.000 0.561 123 L N -0.586 120.497 121.223 -0.235 0.000 2.109 123 L HA 0.044 4.384 4.340 -0.001 0.000 0.207 123 L C 3.185 179.960 176.870 -0.159 0.000 1.086 123 L CA 0.700 55.370 54.840 -0.284 0.000 0.760 123 L CB -0.233 41.608 42.059 -0.362 0.000 0.910 123 L HN 0.143 nan 8.230 nan 0.000 0.437 124 R N 0.067 120.544 120.500 -0.038 0.000 2.070 124 R HA -0.126 4.214 4.340 -0.001 0.000 0.233 124 R C 2.289 178.551 176.300 -0.063 0.000 1.137 124 R CA 1.469 57.651 56.100 0.137 0.000 0.945 124 R CB -0.421 29.995 30.300 0.193 0.000 0.845 124 R HN 0.248 nan 8.270 nan 0.000 0.430 125 I N 0.630 121.136 120.570 -0.107 0.000 2.163 125 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 125 I C 2.600 178.551 176.117 -0.276 0.000 1.085 125 I CA 1.480 62.688 61.300 -0.153 0.000 1.347 125 I CB -0.418 37.529 38.000 -0.090 0.000 1.044 125 I HN 0.251 nan 8.210 nan 0.000 0.408 126 A N 0.703 123.252 122.820 -0.452 0.000 1.898 126 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 126 A C 2.407 179.650 177.584 -0.568 0.000 1.181 126 A CA 1.831 53.310 52.037 -0.930 0.000 0.620 126 A CB -0.582 17.515 19.000 -1.505 0.000 0.819 126 A HN 0.415 nan 8.150 nan 0.000 0.442 127 R N -0.609 119.671 120.500 -0.367 0.000 2.090 127 R HA -0.053 4.287 4.340 -0.001 0.000 0.228 127 R C 2.198 178.284 176.300 -0.357 0.000 1.110 127 R CA 1.419 57.391 56.100 -0.214 0.000 0.973 127 R CB -0.191 30.106 30.300 -0.005 0.000 0.869 127 R HN 0.273 nan 8.270 nan 0.000 0.440 128 K N 0.801 120.791 120.400 -0.683 0.000 2.009 128 K HA -0.167 4.152 4.320 -0.001 0.000 0.210 128 K C 2.007 178.419 176.600 -0.312 0.000 1.049 128 K CA 1.416 57.226 56.287 -0.794 0.000 0.929 128 K CB -0.407 31.603 32.500 -0.817 0.000 0.714 128 K HN 0.223 nan 8.250 nan 0.000 0.440 129 L N 1.416 122.535 121.223 -0.173 0.000 2.012 129 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 129 L C 2.341 179.240 176.870 0.047 0.000 1.073 129 L CA 1.424 56.258 54.840 -0.011 0.000 0.748 129 L CB -0.818 41.308 42.059 0.111 0.000 0.891 129 L HN 0.157 nan 8.230 nan 0.000 0.431 130 L N -1.117 120.169 121.223 0.106 0.000 2.079 130 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 130 L C 2.288 179.188 176.870 0.051 0.000 1.081 130 L CA 1.641 56.559 54.840 0.130 0.000 0.752 130 L CB -0.761 41.420 42.059 0.203 0.000 0.896 130 L HN 0.413 nan 8.230 nan 0.000 0.433 131 L N -0.686 120.532 121.223 -0.008 0.000 2.005 131 L HA -0.189 4.150 4.340 -0.001 0.000 0.207 131 L C 2.089 178.961 176.870 0.003 0.000 1.072 131 L CA 1.879 56.718 54.840 -0.003 0.000 0.744 131 L CB -1.007 41.030 42.059 -0.038 0.000 0.895 131 L HN 0.279 nan 8.230 nan 0.000 0.433 132 D N -0.173 120.216 120.400 -0.019 0.000 2.092 132 D HA -0.222 4.418 4.640 -0.001 0.000 0.193 132 D C 2.349 178.657 176.300 0.013 0.000 0.994 132 D CA 2.029 56.026 54.000 -0.005 0.000 0.828 132 D CB -0.253 40.538 40.800 -0.016 0.000 0.963 132 D HN 0.431 nan 8.370 nan 0.000 0.450 133 I N 0.979 121.563 120.570 0.023 0.000 2.208 133 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 133 I C 2.151 178.290 176.117 0.035 0.000 1.097 133 I CA 0.883 62.202 61.300 0.031 0.000 1.363 133 I CB -0.231 37.792 38.000 0.039 0.000 1.051 133 I HN 0.025 nan 8.210 nan 0.000 0.413 134 N N 0.536 119.261 118.700 0.042 0.000 2.216 134 N HA -0.195 4.545 4.740 -0.001 0.000 0.183 134 N C 1.496 177.029 175.510 0.038 0.000 1.017 134 N CA 1.537 54.615 53.050 0.047 0.000 0.861 134 N CB -0.197 38.325 38.487 0.059 0.000 0.986 134 N HN 0.386 nan 8.380 nan 0.000 0.428 135 D N 0.467 120.886 120.400 0.032 0.000 2.219 135 D HA -0.092 4.547 4.640 -0.001 0.000 0.205 135 D C 1.969 178.281 176.300 0.019 0.000 0.970 135 D CA 1.098 55.114 54.000 0.027 0.000 0.851 135 D CB 0.001 40.816 40.800 0.026 0.000 0.943 135 D HN 0.144 nan 8.370 nan 0.000 0.488 136 S N -1.304 114.406 115.700 0.017 0.000 2.474 136 S HA 0.102 4.572 4.470 -0.001 0.000 0.235 136 S C 1.795 176.400 174.600 0.009 0.000 0.997 136 S CA 1.077 59.283 58.200 0.010 0.000 0.949 136 S CB -0.079 63.126 63.200 0.008 0.000 0.766 136 S HN 0.533 nan 8.310 nan 0.000 0.517 137 G N -0.109 108.700 108.800 0.015 0.000 2.175 137 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.182 137 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.182 137 G C -0.394 174.519 174.900 0.022 0.000 1.003 137 G CA -0.038 45.069 45.100 0.012 0.000 0.666 137 G HN 0.724 nan 8.290 nan 0.000 0.506 138 L N 2.121 123.362 121.223 0.031 0.000 2.272 138 L HA 0.758 5.098 4.340 -0.001 0.000 0.289 138 L C -2.157 174.743 176.870 0.050 0.000 1.032 138 L CA -2.520 52.343 54.840 0.039 0.000 0.810 138 L CB 1.007 43.092 42.059 0.043 0.000 1.205 138 L HN -0.106 nan 8.230 nan 0.000 0.422 139 P HA 0.386 nan 4.420 nan 0.000 0.272 139 P C -1.375 175.967 177.300 0.070 0.000 1.230 139 P CA -0.321 62.822 63.100 0.071 0.000 0.788 139 P CB 0.892 32.638 31.700 0.077 0.000 0.949 140 A N 1.034 123.908 122.820 0.091 0.000 2.384 140 A HA 0.842 5.161 4.320 -0.001 0.000 0.312 140 A C -1.151 176.523 177.584 0.150 0.000 1.113 140 A CA -0.633 51.456 52.037 0.087 0.000 0.779 140 A CB 1.462 20.502 19.000 0.066 0.000 1.307 140 A HN 0.509 nan 8.150 nan 0.000 0.436 141 A N 0.016 122.939 122.820 0.173 0.000 2.414 141 A HA 0.894 5.213 4.320 -0.001 0.000 0.306 141 A C -0.055 177.659 177.584 0.217 0.000 1.054 141 A CA -0.008 52.229 52.037 0.333 0.000 0.724 141 A CB 1.603 20.868 19.000 0.443 0.000 1.267 141 A HN 2.111 nan 8.150 nan 0.000 0.418 142 G N -0.038 108.741 108.800 -0.035 0.000 2.642 142 G HA2 0.565 4.524 3.960 -0.001 0.000 0.293 142 G HA3 0.565 4.524 3.960 -0.001 0.000 0.293 142 G C -1.205 173.155 174.900 -0.901 0.000 1.341 142 G CA -0.483 44.252 45.100 -0.608 0.000 0.916 142 G HN 0.837 nan 8.290 nan 0.000 0.474 143 E N 0.040 119.454 120.200 -1.310 0.000 2.227 143 E HA 0.417 4.767 4.350 -0.001 0.000 0.282 143 E C -1.078 175.159 176.600 -0.605 0.000 1.015 143 E CA -0.587 55.352 56.400 -0.767 0.000 0.823 143 E CB 0.644 29.967 29.700 -0.629 0.000 1.081 143 E HN 0.186 nan 8.360 nan 0.000 0.396 144 F N 5.694 125.473 119.950 -0.285 0.000 2.334 144 F HA 0.167 4.693 4.527 -0.001 0.000 0.365 144 F C 0.600 176.338 175.800 -0.104 0.000 1.124 144 F CA -0.472 57.432 58.000 -0.160 0.000 1.166 144 F CB 0.829 39.745 39.000 -0.140 0.000 1.355 144 F HN 0.543 nan 8.300 nan 0.000 0.532 145 L N 1.248 122.484 121.223 0.022 0.000 2.356 145 L HA 0.239 4.579 4.340 -0.001 0.000 0.193 145 L C 0.749 177.724 176.870 0.175 0.000 1.087 145 L CA 1.027 55.883 54.840 0.027 0.000 0.817 145 L CB -0.156 41.865 42.059 -0.063 0.000 1.035 145 L HN 0.359 nan 8.230 nan 0.000 0.482 146 D N -0.405 120.047 120.400 0.087 0.000 2.313 146 D HA 0.055 4.694 4.640 -0.001 0.000 0.247 146 D C 0.907 177.268 176.300 0.101 0.000 1.094 146 D CA -0.248 53.798 54.000 0.077 0.000 0.925 146 D CB 1.393 42.206 40.800 0.020 0.000 1.188 146 D HN 0.118 nan 8.370 nan 0.000 0.430 147 M N 3.044 122.679 119.600 0.059 0.000 2.476 147 M HA 0.044 4.523 4.480 -0.001 0.000 0.262 147 M C 1.836 178.188 176.300 0.086 0.000 1.111 147 M CA 0.503 55.831 55.300 0.045 0.000 1.127 147 M CB -0.290 32.304 32.600 -0.010 0.000 1.376 147 M HN 0.487 nan 8.290 nan 0.000 0.465 148 I N 0.125 120.752 120.570 0.096 0.000 2.628 148 I HA -0.146 4.023 4.170 -0.001 0.000 0.255 148 I C 2.378 178.638 176.117 0.238 0.000 1.119 148 I CA 1.301 62.686 61.300 0.141 0.000 1.448 148 I CB -0.400 37.675 38.000 0.125 0.000 1.133 148 I HN 0.300 nan 8.210 nan 0.000 0.438 149 T N -0.958 113.709 114.554 0.187 0.000 2.881 149 T HA -0.053 4.297 4.350 -0.001 0.000 0.270 149 T C -0.522 174.365 174.700 0.312 0.000 1.068 149 T CA 0.662 62.897 62.100 0.225 0.000 1.131 149 T CB -1.762 67.109 68.868 0.005 0.000 0.871 149 T HN 0.117 nan 8.240 nan 0.000 0.479 150 P HA -0.139 nan 4.420 nan 0.000 0.218 150 P C 1.860 179.284 177.300 0.207 0.000 1.150 150 P CA 1.208 64.490 63.100 0.303 0.000 0.841 150 P CB -0.173 31.698 31.700 0.284 0.000 0.784 151 Q N -2.118 117.749 119.800 0.112 0.000 2.224 151 Q HA -0.122 4.218 4.340 -0.001 0.000 0.203 151 Q C 1.850 177.780 176.000 -0.117 0.000 0.970 151 Q CA 1.438 57.198 55.803 -0.071 0.000 0.865 151 Q CB -0.723 27.875 28.738 -0.233 0.000 0.922 151 Q HN 0.490 nan 8.270 nan 0.000 0.445 152 Y N -1.105 119.190 120.300 -0.008 0.000 2.561 152 Y HA -0.053 4.496 4.550 -0.001 0.000 0.291 152 Y C 1.549 177.450 175.900 0.002 0.000 1.141 152 Y CA 0.464 58.551 58.100 -0.021 0.000 1.303 152 Y CB 0.397 38.832 38.460 -0.041 0.000 1.015 152 Y HN 0.008 nan 8.280 nan 0.000 0.547 153 L N -2.411 118.924 121.223 0.186 0.000 3.154 153 L HA 0.361 4.701 4.340 -0.001 0.000 0.280 153 L C 2.098 179.068 176.870 0.166 0.000 1.134 153 L CA 0.515 55.443 54.840 0.147 0.000 1.037 153 L CB -0.855 41.274 42.059 0.117 0.000 1.571 153 L HN -0.020 nan 8.230 nan 0.000 0.576 154 A N 0.599 123.545 122.820 0.210 0.000 2.019 154 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 154 A C 1.793 179.475 177.584 0.164 0.000 1.164 154 A CA 1.898 54.090 52.037 0.258 0.000 0.644 154 A CB -0.575 18.556 19.000 0.217 0.000 0.805 154 A HN 0.592 nan 8.150 nan 0.000 0.449 155 D N 0.003 120.468 120.400 0.109 0.000 2.312 155 D HA -0.087 4.552 4.640 -0.001 0.000 0.211 155 D C 1.200 177.556 176.300 0.094 0.000 0.964 155 D CA 0.672 54.722 54.000 0.082 0.000 0.877 155 D CB -0.373 40.459 40.800 0.055 0.000 0.924 155 D HN 0.488 nan 8.370 nan 0.000 0.515 156 L N -0.340 120.949 121.223 0.110 0.000 2.791 156 L HA 0.246 4.586 4.340 -0.001 0.000 0.239 156 L C 0.353 177.300 176.870 0.128 0.000 1.203 156 L CA -0.158 54.746 54.840 0.108 0.000 1.002 156 L CB 0.049 42.169 42.059 0.101 0.000 1.295 156 L HN -0.119 nan 8.230 nan 0.000 0.504 157 M N -0.916 118.778 119.600 0.156 0.000 2.393 157 M HA 0.289 4.769 4.480 -0.001 0.000 0.316 157 M C 0.525 176.946 176.300 0.201 0.000 1.087 157 M CA 0.040 55.453 55.300 0.188 0.000 0.937 157 M CB 1.969 34.725 32.600 0.260 0.000 1.668 157 M HN -0.156 nan 8.290 nan 0.000 0.438 158 S N 1.466 117.298 115.700 0.220 0.000 2.523 158 S HA 0.167 4.637 4.470 -0.001 0.000 0.217 158 S C -0.492 174.316 174.600 0.346 0.000 0.996 158 S CA -0.260 58.077 58.200 0.228 0.000 0.921 158 S CB 0.417 63.727 63.200 0.183 0.000 0.829 158 S HN 0.733 nan 8.310 nan 0.000 0.495 159 W N -0.169 121.206 121.300 0.126 0.000 3.645 159 W HA 0.532 5.192 4.660 -0.001 0.000 0.285 159 W C -1.113 175.515 176.519 0.182 0.000 1.266 159 W CA -0.637 56.786 57.345 0.130 0.000 1.212 159 W CB 0.436 29.965 29.460 0.116 0.000 1.306 159 W HN -0.015 nan 8.180 nan 0.000 0.552 160 G N 1.878 110.471 108.800 -0.344 0.000 2.519 160 G HA2 0.823 4.783 3.960 -0.001 0.000 0.307 160 G HA3 0.823 4.783 3.960 -0.001 0.000 0.307 160 G C -1.691 172.566 174.900 -1.072 0.000 1.266 160 G CA -0.436 44.526 45.100 -0.230 0.000 0.970 160 G HN 0.982 nan 8.290 nan 0.000 0.481 161 A N 0.990 123.450 122.820 -0.600 0.000 2.355 161 A HA 0.792 5.111 4.320 -0.001 0.000 0.324 161 A C -0.830 176.536 177.584 -0.363 0.000 1.117 161 A CA -0.609 51.085 52.037 -0.572 0.000 0.785 161 A CB 1.230 20.161 19.000 -0.114 0.000 1.254 161 A HN 0.524 nan 8.150 nan 0.000 0.453 162 I N 2.060 122.364 120.570 -0.442 0.000 2.406 162 I HA 0.381 4.551 4.170 -0.001 0.000 0.290 162 I C 1.016 177.030 176.117 -0.173 0.000 0.999 162 I CA -0.241 60.872 61.300 -0.312 0.000 1.124 162 I CB 0.804 38.573 38.000 -0.385 0.000 1.289 162 I HN 0.791 nan 8.210 nan 0.000 0.441 163 G N 3.647 112.353 108.800 -0.157 0.000 2.606 163 G HA2 0.357 4.316 3.960 -0.001 0.000 0.252 163 G HA3 0.357 4.316 3.960 -0.001 0.000 0.252 163 G C 0.980 175.840 174.900 -0.067 0.000 1.206 163 G CA 0.187 45.224 45.100 -0.104 0.000 0.861 163 G HN 0.775 nan 8.290 nan 0.000 0.561 164 A N 0.819 123.607 122.820 -0.053 0.000 1.948 164 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 164 A C 2.352 179.919 177.584 -0.030 0.000 1.177 164 A CA 1.567 53.589 52.037 -0.026 0.000 0.636 164 A CB -0.270 18.710 19.000 -0.033 0.000 0.815 164 A HN 0.670 nan 8.150 nan 0.000 0.449 165 R N -0.853 119.615 120.500 -0.052 0.000 2.307 165 R HA -0.002 4.338 4.340 -0.001 0.000 0.199 165 R C 1.013 177.273 176.300 -0.065 0.000 1.000 165 R CA 1.326 57.398 56.100 -0.047 0.000 1.023 165 R CB -0.088 30.184 30.300 -0.046 0.000 0.908 165 R HN 0.711 nan 8.270 nan 0.000 0.473 166 T N -5.581 108.906 114.554 -0.112 0.000 3.087 166 T HA 0.112 4.461 4.350 -0.001 0.000 0.283 166 T C 1.392 176.061 174.700 -0.051 0.000 0.956 166 T CA -0.271 61.727 62.100 -0.170 0.000 0.894 166 T CB 0.633 69.130 68.868 -0.617 0.000 1.160 166 T HN -0.176 nan 8.240 nan 0.000 0.532 167 T N 2.379 116.947 114.554 0.024 0.000 2.803 167 T HA -0.066 4.283 4.350 -0.001 0.000 0.269 167 T C 1.601 176.316 174.700 0.025 0.000 1.052 167 T CA 1.601 63.780 62.100 0.131 0.000 1.136 167 T CB -0.183 68.767 68.868 0.136 0.000 0.864 167 T HN 0.564 nan 8.240 nan 0.000 0.467 168 E N 0.758 120.960 120.200 0.004 0.000 2.371 168 E HA 0.046 4.396 4.350 -0.001 0.000 0.194 168 E C 0.736 177.337 176.600 0.000 0.000 1.012 168 E CA -0.150 56.239 56.400 -0.020 0.000 0.860 168 E CB 0.165 29.858 29.700 -0.012 0.000 0.811 168 E HN 0.249 nan 8.360 nan 0.000 0.502 169 S N 0.667 116.398 115.700 0.051 0.000 2.488 169 S HA -0.037 4.432 4.470 -0.001 0.000 0.278 169 S C 0.900 175.520 174.600 0.032 0.000 1.259 169 S CA -0.236 58.012 58.200 0.080 0.000 1.061 169 S CB 1.252 64.597 63.200 0.241 0.000 0.910 169 S HN 0.328 nan 8.310 nan 0.000 0.491 170 Q N 3.900 123.683 119.800 -0.029 0.000 2.135 170 Q HA -0.114 4.225 4.340 -0.001 0.000 0.204 170 Q C 1.743 177.633 176.000 -0.184 0.000 0.981 170 Q CA 1.926 57.679 55.803 -0.083 0.000 0.856 170 Q CB -0.158 28.548 28.738 -0.054 0.000 0.902 170 Q HN 0.793 nan 8.270 nan 0.000 0.425 171 V N 0.273 120.064 119.914 -0.206 0.000 2.392 171 V HA -0.301 3.819 4.120 -0.001 0.000 0.249 171 V C 1.636 177.430 176.094 -0.500 0.000 1.059 171 V CA 2.379 64.459 62.300 -0.367 0.000 1.051 171 V CB -0.484 31.145 31.823 -0.322 0.000 0.658 171 V HN 0.495 nan 8.190 nan 0.000 0.455 172 H N -0.423 118.558 119.070 -0.147 0.000 2.343 172 H HA -0.009 4.547 4.556 -0.001 0.000 0.303 172 H C 2.486 177.746 175.328 -0.114 0.000 1.068 172 H CA 1.397 57.381 56.048 -0.107 0.000 1.359 172 H CB -0.089 29.661 29.762 -0.021 0.000 1.402 172 H HN 0.289 nan 8.280 nan 0.000 0.515 173 R N 0.789 121.289 120.500 0.001 0.000 2.127 173 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 173 R C 1.919 178.002 176.300 -0.362 0.000 1.134 173 R CA 1.525 57.577 56.100 -0.081 0.000 0.975 173 R CB -0.106 30.099 30.300 -0.158 0.000 0.865 173 R HN 0.555 nan 8.270 nan 0.000 0.447 174 E N 0.575 120.424 120.200 -0.586 0.000 2.047 174 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 174 E C 1.938 178.076 176.600 -0.770 0.000 0.987 174 E CA 0.843 56.660 56.400 -0.973 0.000 0.799 174 E CB -0.128 28.731 29.700 -1.402 0.000 0.752 174 E HN 0.089 nan 8.360 nan 0.000 0.449 175 L N 1.392 122.265 121.223 -0.583 0.000 1.990 175 L HA -0.203 4.136 4.340 -0.001 0.000 0.213 175 L C 2.275 179.008 176.870 -0.228 0.000 1.072 175 L CA 2.248 56.910 54.840 -0.297 0.000 0.755 175 L CB -0.791 41.134 42.059 -0.224 0.000 0.889 175 L HN 0.066 nan 8.230 nan 0.000 0.432 176 A N -0.913 121.775 122.820 -0.220 0.000 1.948 176 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 176 A C 2.421 179.929 177.584 -0.127 0.000 1.177 176 A CA 2.219 54.133 52.037 -0.205 0.000 0.636 176 A CB -1.222 17.743 19.000 -0.058 0.000 0.815 176 A HN 0.711 nan 8.150 nan 0.000 0.449 177 S N -1.237 114.403 115.700 -0.101 0.000 2.507 177 S HA 0.142 4.612 4.470 -0.001 0.000 0.235 177 S C 1.415 176.031 174.600 0.027 0.000 0.988 177 S CA 1.085 59.278 58.200 -0.012 0.000 0.944 177 S CB -0.368 62.848 63.200 0.027 0.000 0.762 177 S HN 0.789 nan 8.310 nan 0.000 0.526 178 G N 0.378 109.188 108.800 0.016 0.000 3.519 178 G HA2 0.463 4.422 3.960 -0.001 0.000 0.269 178 G HA3 0.463 4.422 3.960 -0.001 0.000 0.269 178 G C 0.022 174.896 174.900 -0.043 0.000 1.028 178 G CA -0.525 44.595 45.100 0.034 0.000 0.809 178 G HN 0.404 nan 8.290 nan 0.000 0.521 179 L N 1.029 122.173 121.223 -0.131 0.000 2.371 179 L HA 0.201 4.541 4.340 -0.001 0.000 0.272 179 L C 1.380 178.178 176.870 -0.120 0.000 1.124 179 L CA -0.445 54.272 54.840 -0.205 0.000 0.816 179 L CB 1.665 43.472 42.059 -0.419 0.000 1.129 179 L HN 0.022 nan 8.230 nan 0.000 0.448 180 S N 0.188 115.842 115.700 -0.078 0.000 2.561 180 S HA -0.012 4.458 4.470 -0.001 0.000 0.225 180 S C 0.358 174.949 174.600 -0.015 0.000 0.977 180 S CA -0.233 57.948 58.200 -0.032 0.000 0.926 180 S CB -0.383 62.812 63.200 -0.007 0.000 0.769 180 S HN 0.775 nan 8.310 nan 0.000 0.533 181 C N 0.356 119.635 119.300 -0.035 0.000 2.401 181 C HA 0.752 5.212 4.460 -0.001 0.000 0.356 181 C C -2.957 172.021 174.990 -0.021 0.000 1.192 181 C CA -3.133 55.897 59.018 0.021 0.000 2.028 181 C CB 0.588 28.374 27.740 0.078 0.000 2.344 181 C HN 0.051 nan 8.230 nan 0.000 0.525 182 P HA 0.324 nan 4.420 nan 0.000 0.269 182 P C -0.718 176.417 177.300 -0.274 0.000 1.217 182 P CA 0.127 63.249 63.100 0.038 0.000 0.783 182 P CB 0.385 32.251 31.700 0.275 0.000 0.898 183 V N 1.114 120.797 119.914 -0.385 0.000 2.925 183 V HA 0.766 4.886 4.120 -0.001 0.000 0.311 183 V C 0.323 175.906 176.094 -0.853 0.000 1.104 183 V CA -0.470 61.364 62.300 -0.777 0.000 0.954 183 V CB 2.387 33.805 31.823 -0.676 0.000 1.022 183 V HN 0.724 nan 8.190 nan 0.000 0.427 184 G N 1.581 109.715 108.800 -1.109 0.000 2.542 184 G HA2 0.724 4.683 3.960 -0.001 0.000 0.311 184 G HA3 0.724 4.683 3.960 -0.001 0.000 0.311 184 G C -1.665 172.832 174.900 -0.672 0.000 1.298 184 G CA -0.420 44.141 45.100 -0.898 0.000 0.973 184 G HN 0.381 nan 8.290 nan 0.000 0.487 185 F N 2.160 121.961 119.950 -0.248 0.000 2.402 185 F HA 0.381 4.907 4.527 -0.001 0.000 0.355 185 F C 0.764 176.536 175.800 -0.047 0.000 1.123 185 F CA -0.993 56.927 58.000 -0.133 0.000 1.021 185 F CB 1.972 40.904 39.000 -0.113 0.000 1.160 185 F HN -0.028 nan 8.300 nan 0.000 0.451 186 K N 2.660 123.127 120.400 0.112 0.000 2.382 186 K HA 0.074 4.394 4.320 -0.001 0.000 0.275 186 K C -0.020 176.643 176.600 0.105 0.000 1.009 186 K CA -0.232 56.115 56.287 0.099 0.000 0.970 186 K CB 0.452 32.976 32.500 0.039 0.000 0.934 186 K HN 0.733 nan 8.250 nan 0.000 0.479 187 N N -0.547 118.210 118.700 0.095 0.000 2.297 187 N HA 0.087 4.826 4.740 -0.001 0.000 0.232 187 N C 0.465 176.004 175.510 0.048 0.000 1.311 187 N CA -0.344 52.749 53.050 0.071 0.000 0.897 187 N CB 0.218 38.749 38.487 0.074 0.000 1.137 187 N HN 0.475 nan 8.380 nan 0.000 0.449 188 G N -1.780 107.041 108.800 0.035 0.000 2.537 188 G HA2 0.195 4.155 3.960 -0.001 0.000 0.273 188 G HA3 0.195 4.155 3.960 -0.001 0.000 0.273 188 G C 0.672 175.585 174.900 0.023 0.000 1.189 188 G CA -0.573 44.540 45.100 0.022 0.000 0.881 188 G HN 0.625 nan 8.290 nan 0.000 0.535 189 T N 0.397 114.960 114.554 0.015 0.000 2.760 189 T HA -0.205 4.144 4.350 -0.001 0.000 0.269 189 T C 1.878 176.594 174.700 0.027 0.000 1.047 189 T CA 1.982 64.094 62.100 0.019 0.000 1.139 189 T CB -0.141 68.735 68.868 0.014 0.000 0.855 189 T HN 0.791 nan 8.240 nan 0.000 0.471 190 D N -0.188 120.226 120.400 0.025 0.000 2.349 190 D HA 0.170 4.810 4.640 -0.001 0.000 0.215 190 D C 1.619 177.937 176.300 0.031 0.000 1.016 190 D CA 0.940 54.955 54.000 0.026 0.000 0.870 190 D CB 0.017 40.830 40.800 0.021 0.000 0.917 190 D HN 0.534 nan 8.370 nan 0.000 0.524 191 G N 0.324 109.145 108.800 0.036 0.000 2.253 191 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.209 191 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.209 191 G C 0.447 175.375 174.900 0.047 0.000 0.997 191 G CA 0.056 45.183 45.100 0.045 0.000 0.640 191 G HN 0.345 nan 8.290 nan 0.000 0.496 192 T N 2.995 117.570 114.554 0.035 0.000 2.778 192 T HA 0.220 4.570 4.350 -0.001 0.000 0.282 192 T C 1.855 176.574 174.700 0.032 0.000 0.983 192 T CA 0.368 62.486 62.100 0.029 0.000 1.193 192 T CB 0.628 69.507 68.868 0.017 0.000 0.938 192 T HN 0.197 nan 8.240 nan 0.000 0.523 193 I N 3.108 123.700 120.570 0.036 0.000 2.406 193 I HA -0.015 4.155 4.170 -0.001 0.000 0.249 193 I C 2.071 178.200 176.117 0.019 0.000 1.122 193 I CA 1.119 62.443 61.300 0.040 0.000 1.431 193 I CB -0.781 37.249 38.000 0.050 0.000 1.087 193 I HN 0.527 nan 8.210 nan 0.000 0.424 194 K N 1.299 121.704 120.400 0.008 0.000 2.103 194 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 194 K C 2.054 178.638 176.600 -0.028 0.000 1.048 194 K CA 1.490 57.772 56.287 -0.008 0.000 0.930 194 K CB -0.995 31.502 32.500 -0.005 0.000 0.716 194 K HN 0.385 nan 8.250 nan 0.000 0.444 195 V N -1.450 118.448 119.914 -0.026 0.000 2.490 195 V HA -0.126 3.994 4.120 -0.001 0.000 0.250 195 V C 2.151 178.189 176.094 -0.095 0.000 1.061 195 V CA 1.744 64.013 62.300 -0.051 0.000 1.064 195 V CB -1.002 30.803 31.823 -0.030 0.000 0.670 195 V HN 0.226 nan 8.190 nan 0.000 0.461 196 A N 0.785 123.570 122.820 -0.058 0.000 1.898 196 A HA 0.079 4.399 4.320 -0.001 0.000 0.214 196 A C 2.195 179.700 177.584 -0.130 0.000 1.183 196 A CA 1.675 53.666 52.037 -0.075 0.000 0.622 196 A CB -0.589 18.436 19.000 0.042 0.000 0.824 196 A HN 0.531 nan 8.150 nan 0.000 0.444 197 I N 0.233 120.766 120.570 -0.062 0.000 2.151 197 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 197 I C 1.923 177.975 176.117 -0.108 0.000 1.080 197 I CA 1.666 62.932 61.300 -0.057 0.000 1.339 197 I CB -0.581 37.407 38.000 -0.021 0.000 1.039 197 I HN 0.277 nan 8.210 nan 0.000 0.409 198 D N 1.153 121.483 120.400 -0.116 0.000 2.104 198 D HA -0.176 4.464 4.640 -0.001 0.000 0.194 198 D C 2.265 178.432 176.300 -0.222 0.000 0.994 198 D CA 1.717 55.640 54.000 -0.129 0.000 0.830 198 D CB -0.249 40.490 40.800 -0.102 0.000 0.959 198 D HN 0.372 nan 8.370 nan 0.000 0.452 199 A N 0.619 123.211 122.820 -0.380 0.000 1.940 199 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 199 A C 2.388 179.474 177.584 -0.830 0.000 1.176 199 A CA 1.010 52.604 52.037 -0.738 0.000 0.631 199 A CB -0.694 17.572 19.000 -1.224 0.000 0.814 199 A HN 0.213 nan 8.150 nan 0.000 0.446 200 I N -0.243 120.008 120.570 -0.531 0.000 2.163 200 I HA -0.238 3.932 4.170 -0.001 0.000 0.240 200 I C 2.237 178.292 176.117 -0.103 0.000 1.081 200 I CA 1.155 62.331 61.300 -0.208 0.000 1.353 200 I CB -0.439 37.535 38.000 -0.042 0.000 1.054 200 I HN 0.281 nan 8.210 nan 0.000 0.407 201 N N 1.080 119.723 118.700 -0.095 0.000 2.104 201 N HA -0.170 4.570 4.740 -0.001 0.000 0.190 201 N C 1.861 177.355 175.510 -0.027 0.000 1.024 201 N CA 1.730 54.754 53.050 -0.043 0.000 0.853 201 N CB -0.345 38.117 38.487 -0.042 0.000 1.008 201 N HN 0.384 nan 8.380 nan 0.000 0.424 202 A N 0.920 123.702 122.820 -0.064 0.000 1.873 202 A HA 0.054 4.373 4.320 -0.001 0.000 0.215 202 A C 2.315 179.966 177.584 0.111 0.000 1.186 202 A CA 1.899 53.948 52.037 0.019 0.000 0.616 202 A CB -0.837 18.136 19.000 -0.045 0.000 0.823 202 A HN 0.312 nan 8.150 nan 0.000 0.442 203 A N -0.605 122.211 122.820 -0.006 0.000 2.067 203 A HA 0.195 4.515 4.320 -0.001 0.000 0.219 203 A C 2.216 179.858 177.584 0.097 0.000 1.158 203 A CA 1.565 53.628 52.037 0.044 0.000 0.661 203 A CB -1.103 17.978 19.000 0.135 0.000 0.801 203 A HN 0.736 nan 8.150 nan 0.000 0.452 204 G N -0.640 108.209 108.800 0.081 0.000 2.509 204 G HA2 0.287 4.247 3.960 -0.001 0.000 0.218 204 G HA3 0.287 4.247 3.960 -0.001 0.000 0.218 204 G C 0.697 175.649 174.900 0.086 0.000 1.124 204 G CA 0.787 45.934 45.100 0.077 0.000 0.776 204 G HN 0.813 nan 8.290 nan 0.000 0.547 205 A N 0.290 123.181 122.820 0.119 0.000 2.293 205 A HA 0.723 5.043 4.320 -0.001 0.000 0.302 205 A C -2.475 175.184 177.584 0.125 0.000 1.119 205 A CA -1.504 50.573 52.037 0.067 0.000 0.823 205 A CB 1.003 19.980 19.000 -0.037 0.000 1.097 205 A HN 0.082 nan 8.150 nan 0.000 0.491 206 P HA 0.237 nan 4.420 nan 0.000 0.269 206 P C -0.622 176.705 177.300 0.045 0.000 1.209 206 P CA 0.477 63.633 63.100 0.093 0.000 0.776 206 P CB 0.368 32.088 31.700 0.033 0.000 0.876 207 H N -0.284 118.858 119.070 0.121 0.000 2.928 207 H HA 0.454 5.010 4.556 -0.001 0.000 0.371 207 H C -0.921 174.530 175.328 0.205 0.000 1.186 207 H CA -0.627 55.531 56.048 0.184 0.000 1.134 207 H CB 2.173 32.089 29.762 0.257 0.000 1.824 207 H HN 0.419 nan 8.280 nan 0.000 0.554 208 C N 3.972 123.462 119.300 0.317 0.000 2.441 208 C HA 0.743 5.202 4.460 -0.001 0.000 0.318 208 C C -1.190 173.951 174.990 0.253 0.000 1.222 208 C CA -0.399 58.695 59.018 0.127 0.000 1.474 208 C CB -1.240 26.527 27.740 0.045 0.000 2.125 208 C HN 0.726 nan 8.230 nan 0.000 0.479 209 F N 3.251 123.220 119.950 0.033 0.000 2.877 209 F HA 0.705 5.232 4.527 -0.001 0.000 0.319 209 F C -1.910 173.894 175.800 0.007 0.000 1.174 209 F CA -1.430 56.581 58.000 0.018 0.000 0.903 209 F CB 0.615 39.621 39.000 0.009 0.000 1.357 209 F HN 0.363 nan 8.300 nan 0.000 0.472 210 L N 1.727 123.053 121.223 0.171 0.000 2.309 210 L HA 0.761 5.100 4.340 -0.001 0.000 0.282 210 L C -0.043 176.904 176.870 0.129 0.000 1.036 210 L CA -0.576 54.296 54.840 0.052 0.000 0.806 210 L CB 1.447 43.547 42.059 0.069 0.000 1.220 210 L HN 0.813 nan 8.230 nan 0.000 0.429 211 S N 1.126 116.842 115.700 0.027 0.000 2.705 211 S HA 0.684 5.154 4.470 -0.001 0.000 0.280 211 S C -1.158 173.468 174.600 0.043 0.000 1.174 211 S CA -0.466 57.782 58.200 0.081 0.000 0.823 211 S CB 2.139 65.392 63.200 0.090 0.000 1.162 211 S HN 0.213 nan 8.310 nan 0.000 0.487 212 V N 2.767 122.711 119.914 0.049 0.000 2.427 212 V HA 0.495 4.615 4.120 -0.001 0.000 0.286 212 V C 0.735 176.832 176.094 0.005 0.000 1.034 212 V CA -0.518 61.805 62.300 0.038 0.000 0.893 212 V CB 1.118 32.966 31.823 0.042 0.000 0.982 212 V HN 1.043 nan 8.190 nan 0.000 0.452 213 T N 1.531 116.096 114.554 0.020 0.000 2.788 213 T HA 0.275 4.625 4.350 -0.001 0.000 0.280 213 T C 1.004 175.634 174.700 -0.117 0.000 0.984 213 T CA -0.580 61.529 62.100 0.016 0.000 0.972 213 T CB 0.721 69.693 68.868 0.173 0.000 1.039 213 T HN 0.532 nan 8.240 nan 0.000 0.530 214 K N -0.256 120.021 120.400 -0.205 0.000 2.362 214 K HA -0.081 4.238 4.320 -0.001 0.000 0.202 214 K C 0.964 177.086 176.600 -0.796 0.000 1.045 214 K CA 1.559 57.530 56.287 -0.527 0.000 0.936 214 K CB -0.182 31.972 32.500 -0.576 0.000 0.747 214 K HN 0.691 nan 8.250 nan 0.000 0.467 215 W N -0.125 121.008 121.300 -0.279 0.000 3.290 215 W HA 0.222 4.881 4.660 -0.000 0.000 0.287 215 W C 0.978 177.121 176.519 -0.626 0.000 1.288 215 W CA 0.270 57.360 57.345 -0.424 0.000 1.725 215 W CB 0.270 29.457 29.460 -0.455 0.000 1.103 215 W HN 0.117 nan 8.180 nan 0.000 0.670 216 G N 0.769 109.386 108.800 -0.305 0.000 2.160 216 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.244 216 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.244 216 G C -0.313 174.549 174.900 -0.063 0.000 1.022 216 G CA -0.037 44.960 45.100 -0.173 0.000 0.741 216 G HN 0.530 nan 8.290 nan 0.000 0.508 217 H N -0.138 118.987 119.070 0.091 0.000 2.572 217 H HA 0.614 5.170 4.556 -0.001 0.000 0.359 217 H C 0.481 175.839 175.328 0.050 0.000 1.134 217 H CA -0.476 55.614 56.048 0.071 0.000 1.187 217 H CB 1.631 31.438 29.762 0.076 0.000 1.597 217 H HN 0.330 nan 8.280 nan 0.000 0.524 218 S N 1.615 117.411 115.700 0.160 0.000 2.576 218 S HA 0.683 5.152 4.470 -0.001 0.000 0.276 218 S C 0.135 174.776 174.600 0.068 0.000 1.339 218 S CA -0.427 57.826 58.200 0.088 0.000 1.039 218 S CB 1.349 64.586 63.200 0.062 0.000 0.902 218 S HN 0.815 nan 8.310 nan 0.000 0.516 219 A N 1.453 124.290 122.820 0.029 0.000 2.581 219 A HA 0.700 5.019 4.320 -0.001 0.000 0.290 219 A C -1.079 176.476 177.584 -0.048 0.000 1.119 219 A CA -1.022 51.015 52.037 -0.001 0.000 0.670 219 A CB 0.667 19.673 19.000 0.009 0.000 1.280 219 A HN 0.789 nan 8.150 nan 0.000 0.425 220 I N 0.643 121.172 120.570 -0.069 0.000 2.396 220 I HA 0.503 4.673 4.170 -0.001 0.000 0.292 220 I C -0.692 175.317 176.117 -0.181 0.000 0.999 220 I CA -0.664 60.567 61.300 -0.116 0.000 1.310 220 I CB 1.614 39.569 38.000 -0.074 0.000 1.404 220 I HN 0.290 nan 8.210 nan 0.000 0.496 221 V N 5.622 125.334 119.914 -0.337 0.000 2.656 221 V HA 0.364 4.484 4.120 -0.001 0.000 0.307 221 V C -0.714 175.137 176.094 -0.405 0.000 1.051 221 V CA -0.752 61.301 62.300 -0.411 0.000 0.893 221 V CB 2.093 33.527 31.823 -0.648 0.000 0.999 221 V HN 0.725 nan 8.190 nan 0.000 0.426 222 N N 1.857 120.430 118.700 -0.211 0.000 2.372 222 N HA 0.650 5.389 4.740 -0.001 0.000 0.285 222 N C -0.272 175.210 175.510 -0.046 0.000 1.008 222 N CA -0.592 52.398 53.050 -0.100 0.000 0.880 222 N CB 2.011 40.470 38.487 -0.047 0.000 1.239 222 N HN 0.813 nan 8.380 nan 0.000 0.484 223 T N -2.096 112.488 114.554 0.050 0.000 2.923 223 T HA 0.396 4.746 4.350 -0.001 0.000 0.281 223 T C 0.972 175.725 174.700 0.089 0.000 0.995 223 T CA -0.656 61.499 62.100 0.092 0.000 0.985 223 T CB 1.292 70.282 68.868 0.203 0.000 1.114 223 T HN 0.387 nan 8.240 nan 0.000 0.548 224 S N -0.942 114.801 115.700 0.072 0.000 2.503 224 S HA 0.542 5.011 4.470 -0.001 0.000 0.215 224 S C 1.222 175.866 174.600 0.074 0.000 1.003 224 S CA -0.049 58.185 58.200 0.057 0.000 0.910 224 S CB -0.679 62.541 63.200 0.033 0.000 0.790 224 S HN 2.004 nan 8.310 nan 0.000 0.514 225 G N 1.366 110.226 108.800 0.100 0.000 2.712 225 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.686 225 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.686 225 G C -1.259 173.682 174.900 0.068 0.000 1.181 225 G CA -0.675 44.487 45.100 0.104 0.000 0.762 225 G HN 0.407 nan 8.290 nan 0.000 0.641 226 N N 0.680 119.419 118.700 0.066 0.000 2.479 226 N HA 0.549 5.289 4.740 -0.001 0.000 0.261 226 N C 1.330 176.885 175.510 0.074 0.000 0.979 226 N CA 0.436 53.518 53.050 0.052 0.000 0.930 226 N CB 1.299 39.799 38.487 0.022 0.000 1.172 226 N HN 1.017 nan 8.380 nan 0.000 0.499 227 G N 1.448 110.298 108.800 0.084 0.000 2.511 227 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.217 227 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.217 227 G C 0.156 175.131 174.900 0.124 0.000 1.133 227 G CA 0.279 45.440 45.100 0.103 0.000 0.792 227 G HN 0.562 nan 8.290 nan 0.000 0.539 228 D N 0.677 121.159 120.400 0.137 0.000 2.741 228 D HA 0.323 4.963 4.640 -0.001 0.000 0.233 228 D C -0.286 176.099 176.300 0.142 0.000 1.160 228 D CA 0.018 54.116 54.000 0.164 0.000 1.003 228 D CB 0.222 41.146 40.800 0.207 0.000 1.064 228 D HN -0.003 nan 8.370 nan 0.000 0.503 229 C N 0.674 120.063 119.300 0.147 0.000 2.707 229 C HA 0.720 5.179 4.460 -0.001 0.000 0.313 229 C C -0.120 174.980 174.990 0.184 0.000 1.209 229 C CA -0.753 58.332 59.018 0.112 0.000 1.635 229 C CB 1.302 29.157 27.740 0.192 0.000 2.206 229 C HN 0.712 nan 8.230 nan 0.000 0.485 230 H N -0.650 118.534 119.070 0.190 0.000 2.990 230 H HA 0.717 5.273 4.556 -0.001 0.000 0.336 230 H C -1.113 174.351 175.328 0.226 0.000 1.306 230 H CA -0.878 55.281 56.048 0.185 0.000 1.118 230 H CB 0.629 30.495 29.762 0.173 0.000 1.856 230 H HN 0.690 nan 8.280 nan 0.000 0.538 231 I N 1.013 121.738 120.570 0.259 0.000 2.834 231 I HA 0.430 4.600 4.170 -0.001 0.000 0.305 231 I C -0.798 175.506 176.117 0.312 0.000 1.008 231 I CA -1.012 60.421 61.300 0.220 0.000 1.273 231 I CB 0.517 38.624 38.000 0.178 0.000 1.432 231 I HN 0.590 nan 8.210 nan 0.000 0.557 232 I N 6.884 127.599 120.570 0.242 0.000 2.468 232 I HA 0.196 4.366 4.170 -0.001 0.000 0.284 232 I C -1.197 175.038 176.117 0.197 0.000 1.038 232 I CA -0.747 60.711 61.300 0.264 0.000 1.083 232 I CB 1.605 39.763 38.000 0.263 0.000 1.223 232 I HN 0.325 nan 8.210 nan 0.000 0.443 233 L N 7.315 128.654 121.223 0.192 0.000 2.315 233 L HA 0.283 4.623 4.340 -0.001 0.000 0.283 233 L C 1.121 178.097 176.870 0.177 0.000 1.089 233 L CA 0.458 55.397 54.840 0.166 0.000 0.833 233 L CB 0.155 42.313 42.059 0.166 0.000 1.170 233 L HN 0.581 nan 8.230 nan 0.000 0.442 234 R N 3.101 123.692 120.500 0.151 0.000 2.572 234 R HA 0.342 4.681 4.340 -0.001 0.000 0.370 234 R C 0.176 176.567 176.300 0.152 0.000 1.005 234 R CA 0.502 56.704 56.100 0.169 0.000 1.146 234 R CB 0.119 30.497 30.300 0.129 0.000 1.390 234 R HN 0.708 nan 8.270 nan 0.000 0.553 235 G N -0.329 108.538 108.800 0.111 0.000 2.795 235 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.664 235 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.664 235 G C -0.132 174.802 174.900 0.057 0.000 1.381 235 G CA -0.360 44.782 45.100 0.070 0.000 0.853 235 G HN 0.615 nan 8.290 nan 0.000 0.545 236 G N -1.057 107.765 108.800 0.037 0.000 3.433 236 G HA2 0.555 4.514 3.960 -0.001 0.000 0.173 236 G HA3 0.555 4.514 3.960 -0.001 0.000 0.173 236 G C 0.855 175.776 174.900 0.034 0.000 1.196 236 G CA 0.613 45.736 45.100 0.038 0.000 1.062 236 G HN 0.788 nan 8.290 nan 0.000 0.699 237 K N 0.349 120.766 120.400 0.030 0.000 2.365 237 K HA 0.139 4.459 4.320 -0.001 0.000 0.199 237 K C 0.002 176.614 176.600 0.021 0.000 1.045 237 K CA 0.884 57.187 56.287 0.027 0.000 0.962 237 K CB 0.139 32.654 32.500 0.025 0.000 0.759 237 K HN 0.212 nan 8.250 nan 0.000 0.469 238 E N -0.321 119.886 120.200 0.012 0.000 2.393 238 E HA 0.316 4.666 4.350 -0.001 0.000 0.273 238 E C -2.759 173.806 176.600 -0.059 0.000 0.918 238 E CA -2.610 53.781 56.400 -0.014 0.000 0.773 238 E CB 1.517 31.216 29.700 -0.003 0.000 1.275 238 E HN -0.252 nan 8.360 nan 0.000 0.451 239 P HA 0.003 nan 4.420 nan 0.000 0.266 239 P C 0.039 177.023 177.300 -0.527 0.000 1.193 239 P CA 0.323 63.291 63.100 -0.220 0.000 0.770 239 P CB 0.315 31.864 31.700 -0.251 0.000 0.836 240 N N 0.757 119.184 118.700 -0.455 0.000 2.517 240 N HA 0.033 4.772 4.740 -0.001 0.000 0.285 240 N C 0.098 175.411 175.510 -0.328 0.000 1.528 240 N CA -0.460 52.186 53.050 -0.674 0.000 0.892 240 N CB -0.746 37.636 38.487 -0.174 0.000 1.356 240 N HN 0.383 nan 8.380 nan 0.000 0.495 241 Y N -1.260 118.921 120.300 -0.199 0.000 2.510 241 Y HA 0.390 4.939 4.550 -0.001 0.000 0.273 241 Y C 0.804 176.698 175.900 -0.010 0.000 1.119 241 Y CA -0.696 57.375 58.100 -0.048 0.000 1.286 241 Y CB -0.733 37.704 38.460 -0.037 0.000 1.061 241 Y HN 0.111 nan 8.280 nan 0.000 0.542 242 S N 1.026 116.591 115.700 -0.226 0.000 2.573 242 S HA 0.295 4.765 4.470 -0.001 0.000 0.277 242 S C 1.621 176.297 174.600 0.127 0.000 1.346 242 S CA -0.199 58.020 58.200 0.032 0.000 1.034 242 S CB 1.322 64.513 63.200 -0.015 0.000 0.879 242 S HN 0.619 nan 8.310 nan 0.000 0.528 243 A N 2.280 125.166 122.820 0.109 0.000 2.024 243 A HA -0.145 4.175 4.320 -0.001 0.000 0.220 243 A C 2.169 179.794 177.584 0.068 0.000 1.164 243 A CA 1.792 53.880 52.037 0.084 0.000 0.643 243 A CB -0.877 18.158 19.000 0.059 0.000 0.806 243 A HN 0.950 nan 8.150 nan 0.000 0.451 244 K N -0.706 119.730 120.400 0.060 0.000 1.987 244 K HA -0.284 4.036 4.320 -0.001 0.000 0.216 244 K C 1.889 178.477 176.600 -0.021 0.000 1.051 244 K CA 2.296 58.582 56.287 -0.001 0.000 0.942 244 K CB -0.427 32.050 32.500 -0.039 0.000 0.722 244 K HN 0.626 nan 8.250 nan 0.000 0.444 245 H N -0.101 118.953 119.070 -0.027 0.000 2.353 245 H HA -0.071 4.485 4.556 -0.001 0.000 0.300 245 H C 2.097 177.434 175.328 0.014 0.000 1.090 245 H CA 1.548 57.587 56.048 -0.016 0.000 1.327 245 H CB -0.242 29.498 29.762 -0.036 0.000 1.383 245 H HN -0.010 nan 8.280 nan 0.000 0.508 246 V N 0.753 120.764 119.914 0.161 0.000 2.392 246 V HA -0.296 3.824 4.120 -0.001 0.000 0.249 246 V C 2.544 178.683 176.094 0.075 0.000 1.059 246 V CA 1.662 64.031 62.300 0.115 0.000 1.051 246 V CB -1.052 30.837 31.823 0.109 0.000 0.658 246 V HN 0.597 nan 8.190 nan 0.000 0.455 247 A N -0.469 122.382 122.820 0.051 0.000 1.877 247 A HA -0.246 4.074 4.320 -0.001 0.000 0.216 247 A C 2.184 179.779 177.584 0.018 0.000 1.186 247 A CA 1.870 53.924 52.037 0.028 0.000 0.620 247 A CB -0.502 18.505 19.000 0.011 0.000 0.822 247 A HN 0.590 nan 8.150 nan 0.000 0.443 248 E N -0.474 119.727 120.200 0.002 0.000 2.049 248 E HA -0.176 4.174 4.350 -0.001 0.000 0.198 248 E C 1.966 178.578 176.600 0.020 0.000 1.007 248 E CA 1.695 58.090 56.400 -0.008 0.000 0.809 248 E CB -0.289 29.384 29.700 -0.045 0.000 0.749 248 E HN 0.380 nan 8.360 nan 0.000 0.450 249 V N 1.299 121.241 119.914 0.046 0.000 2.515 249 V HA -0.226 3.893 4.120 -0.001 0.000 0.250 249 V C 2.067 178.193 176.094 0.054 0.000 1.058 249 V CA 1.527 63.863 62.300 0.060 0.000 1.064 249 V CB -0.371 31.505 31.823 0.089 0.000 0.675 249 V HN 0.202 nan 8.190 nan 0.000 0.461 250 K N 0.584 121.014 120.400 0.051 0.000 2.025 250 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 250 K C 2.209 178.829 176.600 0.034 0.000 1.049 250 K CA 1.866 58.181 56.287 0.046 0.000 0.933 250 K CB -0.170 32.356 32.500 0.042 0.000 0.714 250 K HN 0.783 nan 8.250 nan 0.000 0.438 251 E N 0.201 120.415 120.200 0.025 0.000 2.107 251 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 251 E C 2.141 178.751 176.600 0.017 0.000 0.982 251 E CA 1.135 57.545 56.400 0.018 0.000 0.809 251 E CB -0.452 29.254 29.700 0.010 0.000 0.756 251 E HN 0.244 nan 8.360 nan 0.000 0.459 252 G N 1.585 110.396 108.800 0.019 0.000 2.469 252 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.219 252 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.219 252 G C 1.542 176.454 174.900 0.021 0.000 1.150 252 G CA 0.991 46.102 45.100 0.018 0.000 0.763 252 G HN 0.152 nan 8.290 nan 0.000 0.561 253 L N 0.449 121.690 121.223 0.030 0.000 2.141 253 L HA 0.031 4.370 4.340 -0.001 0.000 0.209 253 L C 2.475 179.361 176.870 0.027 0.000 1.094 253 L CA 1.160 56.020 54.840 0.033 0.000 0.763 253 L CB -0.459 41.630 42.059 0.049 0.000 0.908 253 L HN 0.274 nan 8.230 nan 0.000 0.437 254 N N -0.743 117.971 118.700 0.025 0.000 2.216 254 N HA -0.164 4.576 4.740 -0.001 0.000 0.183 254 N C 1.650 177.169 175.510 0.014 0.000 1.017 254 N CA 0.784 53.846 53.050 0.020 0.000 0.861 254 N CB 0.116 38.614 38.487 0.019 0.000 0.986 254 N HN 0.355 nan 8.380 nan 0.000 0.428 255 K N 0.820 121.227 120.400 0.012 0.000 2.097 255 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 255 K C 1.850 178.453 176.600 0.006 0.000 1.049 255 K CA 1.052 57.344 56.287 0.007 0.000 0.933 255 K CB -0.051 32.452 32.500 0.005 0.000 0.717 255 K HN 0.132 nan 8.250 nan 0.000 0.442 256 A N 0.514 123.339 122.820 0.007 0.000 2.209 256 A HA 0.102 4.421 4.320 -0.001 0.000 0.212 256 A C 1.431 179.018 177.584 0.006 0.000 1.158 256 A CA 1.035 53.074 52.037 0.004 0.000 0.742 256 A CB -0.412 18.590 19.000 0.003 0.000 0.790 256 A HN 0.453 nan 8.150 nan 0.000 0.472 257 G N -1.692 107.115 108.800 0.011 0.000 2.137 257 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.237 257 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.237 257 G C -0.069 174.843 174.900 0.020 0.000 1.002 257 G CA 0.357 45.465 45.100 0.013 0.000 0.702 257 G HN 0.452 nan 8.290 nan 0.000 0.515 258 L N 0.039 121.277 121.223 0.025 0.000 2.330 258 L HA 0.523 4.862 4.340 -0.001 0.000 0.271 258 L C -2.026 174.868 176.870 0.040 0.000 1.013 258 L CA -2.619 52.242 54.840 0.035 0.000 0.816 258 L CB 1.875 43.957 42.059 0.039 0.000 1.287 258 L HN -0.174 nan 8.230 nan 0.000 0.435 259 P HA -0.014 nan 4.420 nan 0.000 0.261 259 P C -0.790 176.542 177.300 0.053 0.000 1.183 259 P CA -0.097 63.030 63.100 0.045 0.000 0.761 259 P CB 0.525 32.252 31.700 0.046 0.000 0.785 260 A N 4.641 127.488 122.820 0.045 0.000 2.671 260 A HA 0.266 4.586 4.320 -0.001 0.000 0.306 260 A C -0.027 177.591 177.584 0.056 0.000 1.473 260 A CA 0.113 52.181 52.037 0.051 0.000 1.155 260 A CB -0.671 18.354 19.000 0.041 0.000 1.123 260 A HN 0.556 nan 8.150 nan 0.000 0.545 261 Q N 0.470 120.315 119.800 0.075 0.000 2.340 261 Q HA 0.625 4.965 4.340 -0.001 0.000 0.276 261 Q C -0.847 175.220 176.000 0.111 0.000 1.048 261 Q CA -0.895 54.952 55.803 0.074 0.000 0.832 261 Q CB 2.731 31.506 28.738 0.061 0.000 1.373 261 Q HN 0.731 nan 8.270 nan 0.000 0.409 262 V N -1.390 118.584 119.914 0.100 0.000 3.078 262 V HA 0.792 4.912 4.120 -0.001 0.000 0.311 262 V C -0.987 175.173 176.094 0.111 0.000 1.138 262 V CA -1.066 61.322 62.300 0.146 0.000 1.007 262 V CB 2.135 34.042 31.823 0.141 0.000 1.045 262 V HN 0.939 nan 8.190 nan 0.000 0.432 263 M N 3.625 123.337 119.600 0.185 0.000 2.364 263 M HA 0.702 5.181 4.480 -0.001 0.000 0.334 263 M C -1.688 174.711 176.300 0.164 0.000 1.107 263 M CA -0.574 54.802 55.300 0.126 0.000 0.988 263 M CB 1.604 34.333 32.600 0.215 0.000 1.673 263 M HN 0.756 nan 8.290 nan 0.000 0.441 264 I N 3.272 123.925 120.570 0.138 0.000 2.412 264 I HA 0.313 4.482 4.170 -0.001 0.000 0.296 264 I C -0.820 175.396 176.117 0.164 0.000 0.987 264 I CA -0.735 60.694 61.300 0.214 0.000 1.180 264 I CB 1.730 39.916 38.000 0.311 0.000 1.340 264 I HN 0.645 nan 8.210 nan 0.000 0.455 265 D N 5.449 125.975 120.400 0.210 0.000 2.280 265 D HA 0.227 4.867 4.640 -0.001 0.000 0.236 265 D C 0.357 176.845 176.300 0.313 0.000 1.082 265 D CA -0.343 53.750 54.000 0.155 0.000 0.834 265 D CB 0.976 41.904 40.800 0.214 0.000 1.100 265 D HN 0.202 nan 8.370 nan 0.000 0.486 266 F N 1.406 121.354 119.950 -0.003 0.000 2.661 266 F HA 0.075 4.602 4.527 -0.001 0.000 0.298 266 F C 1.698 177.466 175.800 -0.053 0.000 1.137 266 F CA -0.164 57.799 58.000 -0.062 0.000 1.454 266 F CB -0.849 38.089 39.000 -0.104 0.000 1.103 266 F HN 0.213 nan 8.300 nan 0.000 0.577 267 S N -1.964 113.805 115.700 0.115 0.000 2.590 267 S HA 0.430 4.899 4.470 -0.001 0.000 0.282 267 S C 0.294 174.893 174.600 -0.002 0.000 1.136 267 S CA 0.173 58.329 58.200 -0.074 0.000 1.030 267 S CB 0.265 63.254 63.200 -0.352 0.000 1.195 267 S HN 0.460 nan 8.310 nan 0.000 0.506 268 H N -0.189 118.931 119.070 0.083 0.000 1.452 268 H HA -0.299 4.257 4.556 -0.001 0.000 0.090 268 H C 1.375 176.750 175.328 0.079 0.000 0.942 268 H CA 1.676 57.770 56.048 0.076 0.000 1.901 268 H CB -1.594 28.212 29.762 0.072 0.000 2.257 268 H HN 0.653 nan 8.280 nan 0.000 0.961 269 A N 0.186 123.147 122.820 0.235 0.000 2.169 269 A HA 0.009 4.329 4.320 -0.001 0.000 0.212 269 A C 1.928 179.594 177.584 0.136 0.000 1.153 269 A CA 1.083 53.206 52.037 0.144 0.000 0.756 269 A CB -0.090 18.975 19.000 0.109 0.000 0.813 269 A HN 0.515 nan 8.150 nan 0.000 0.471 270 N N 0.571 119.378 118.700 0.179 0.000 2.300 270 N HA -0.076 4.663 4.740 -0.001 0.000 0.179 270 N C 1.381 177.004 175.510 0.188 0.000 1.016 270 N CA 1.467 54.655 53.050 0.231 0.000 0.876 270 N CB -0.071 38.585 38.487 0.282 0.000 0.979 270 N HN 0.509 nan 8.380 nan 0.000 0.432 271 S N -0.669 115.098 115.700 0.111 0.000 2.618 271 S HA 0.182 4.651 4.470 -0.001 0.000 0.242 271 S C 0.321 174.951 174.600 0.049 0.000 0.972 271 S CA -0.443 57.788 58.200 0.051 0.000 1.004 271 S CB -0.144 63.070 63.200 0.024 0.000 0.778 271 S HN 0.046 nan 8.310 nan 0.000 0.459 272 S N 2.533 118.275 115.700 0.071 0.000 3.405 272 S HA -0.207 4.262 4.470 -0.001 0.000 0.378 272 S C 0.817 175.447 174.600 0.051 0.000 1.012 272 S CA 0.908 59.142 58.200 0.056 0.000 1.144 272 S CB -1.305 61.918 63.200 0.038 0.000 0.903 272 S HN 0.674 nan 8.310 nan 0.000 0.470 273 K N -1.681 118.758 120.400 0.065 0.000 3.548 273 K HA -0.253 4.067 4.320 -0.001 0.000 0.310 273 K C 0.422 177.067 176.600 0.074 0.000 1.282 273 K CA 2.177 58.506 56.287 0.070 0.000 1.008 273 K CB -1.289 31.256 32.500 0.076 0.000 1.265 273 K HN 1.013 nan 8.250 nan 0.000 0.430 274 Q N 0.582 120.408 119.800 0.042 0.000 2.331 274 Q HA 0.246 4.586 4.340 -0.001 0.000 0.257 274 Q C 1.192 177.178 176.000 -0.024 0.000 0.957 274 Q CA -0.255 55.562 55.803 0.023 0.000 0.923 274 Q CB 0.278 28.981 28.738 -0.058 0.000 1.212 274 Q HN 0.182 nan 8.270 nan 0.000 0.443 275 F N 2.580 122.519 119.950 -0.018 0.000 2.115 275 F HA -0.258 4.269 4.527 -0.001 0.000 0.300 275 F C 1.459 177.245 175.800 -0.024 0.000 1.092 275 F CA 1.100 59.084 58.000 -0.026 0.000 1.245 275 F CB -0.474 38.514 39.000 -0.020 0.000 0.995 275 F HN 0.316 nan 8.300 nan 0.000 0.481 276 K N 1.026 120.992 120.400 -0.724 0.000 2.089 276 K HA -0.227 4.092 4.320 -0.001 0.000 0.210 276 K C 1.930 178.394 176.600 -0.228 0.000 1.048 276 K CA 1.891 57.864 56.287 -0.524 0.000 0.926 276 K CB -0.521 31.549 32.500 -0.717 0.000 0.714 276 K HN 0.290 nan 8.250 nan 0.000 0.448 277 K N 1.469 121.756 120.400 -0.189 0.000 2.360 277 K HA -0.108 4.212 4.320 -0.001 0.000 0.201 277 K C 1.975 178.494 176.600 -0.134 0.000 1.046 277 K CA 0.876 57.082 56.287 -0.134 0.000 0.945 277 K CB -0.008 32.437 32.500 -0.091 0.000 0.750 277 K HN 0.224 nan 8.250 nan 0.000 0.464 278 Q N -0.731 119.026 119.800 -0.071 0.000 2.234 278 Q HA -0.162 4.177 4.340 -0.001 0.000 0.206 278 Q C 1.549 177.485 176.000 -0.106 0.000 0.980 278 Q CA 1.149 56.940 55.803 -0.020 0.000 0.869 278 Q CB -0.073 28.731 28.738 0.110 0.000 0.912 278 Q HN 0.314 nan 8.270 nan 0.000 0.436 279 M N 0.367 119.902 119.600 -0.107 0.000 2.254 279 M HA -0.097 4.383 4.480 -0.001 0.000 0.265 279 M C 1.268 177.438 176.300 -0.218 0.000 1.066 279 M CA 1.161 56.384 55.300 -0.128 0.000 1.123 279 M CB -0.661 31.885 32.600 -0.089 0.000 1.388 279 M HN 0.112 nan 8.290 nan 0.000 0.425 280 D N 0.392 120.653 120.400 -0.232 0.000 2.117 280 D HA -0.074 4.566 4.640 -0.001 0.000 0.198 280 D C 2.293 178.344 176.300 -0.415 0.000 0.982 280 D CA 1.062 54.913 54.000 -0.247 0.000 0.828 280 D CB -0.147 40.544 40.800 -0.181 0.000 0.967 280 D HN 0.171 nan 8.370 nan 0.000 0.464 281 V N 1.046 120.590 119.914 -0.617 0.000 2.295 281 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 281 V C 2.792 178.217 176.094 -1.115 0.000 1.049 281 V CA 1.304 62.965 62.300 -1.064 0.000 1.024 281 V CB -0.676 30.509 31.823 -1.063 0.000 0.648 281 V HN 0.330 nan 8.190 nan 0.000 0.447 282 C N 0.482 119.120 119.300 -1.102 0.000 2.393 282 C HA -0.232 4.228 4.460 -0.001 0.000 0.276 282 C C 3.125 177.871 174.990 -0.407 0.000 1.215 282 C CA 1.210 59.739 59.018 -0.815 0.000 1.743 282 C CB -1.280 26.294 27.740 -0.275 0.000 2.044 282 C HN 0.605 nan 8.230 nan 0.000 0.464 283 A N -0.251 122.386 122.820 -0.305 0.000 1.865 283 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 283 A C 2.126 179.606 177.584 -0.172 0.000 1.191 283 A CA 2.321 54.246 52.037 -0.186 0.000 0.623 283 A CB -1.119 17.790 19.000 -0.151 0.000 0.826 283 A HN 0.746 nan 8.150 nan 0.000 0.444 284 D N -0.319 119.948 120.400 -0.222 0.000 2.104 284 D HA -0.129 4.510 4.640 -0.001 0.000 0.194 284 D C 2.011 178.253 176.300 -0.097 0.000 0.994 284 D CA 1.861 55.785 54.000 -0.126 0.000 0.830 284 D CB -0.063 40.675 40.800 -0.103 0.000 0.959 284 D HN 0.199 nan 8.370 nan 0.000 0.452 285 V N 0.423 120.220 119.914 -0.194 0.000 2.453 285 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 285 V C 2.906 178.985 176.094 -0.024 0.000 1.048 285 V CA 1.164 63.416 62.300 -0.080 0.000 1.049 285 V CB -0.478 31.275 31.823 -0.116 0.000 0.672 285 V HN 0.353 nan 8.190 nan 0.000 0.457 286 C N -0.415 118.854 119.300 -0.051 0.000 2.413 286 C HA -0.220 4.240 4.460 -0.001 0.000 0.276 286 C C 2.848 177.829 174.990 -0.014 0.000 1.248 286 C CA 1.585 60.593 59.018 -0.017 0.000 1.742 286 C CB -0.975 26.746 27.740 -0.031 0.000 2.017 286 C HN 0.680 nan 8.230 nan 0.000 0.481 287 Q N 0.542 120.326 119.800 -0.027 0.000 2.045 287 Q HA -0.286 4.054 4.340 -0.001 0.000 0.206 287 Q C 2.263 178.265 176.000 0.003 0.000 0.991 287 Q CA 1.969 57.764 55.803 -0.014 0.000 0.851 287 Q CB -0.218 28.510 28.738 -0.017 0.000 0.911 287 Q HN 0.704 nan 8.270 nan 0.000 0.418 288 Q N -0.023 119.783 119.800 0.011 0.000 2.050 288 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 288 Q C 2.249 178.264 176.000 0.025 0.000 0.980 288 Q CA 1.705 57.523 55.803 0.026 0.000 0.840 288 Q CB -0.171 28.593 28.738 0.044 0.000 0.898 288 Q HN 0.500 nan 8.270 nan 0.000 0.424 289 I N 0.792 121.377 120.570 0.025 0.000 2.179 289 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 289 I C 2.512 178.638 176.117 0.015 0.000 1.088 289 I CA 1.038 62.353 61.300 0.024 0.000 1.357 289 I CB -0.498 37.519 38.000 0.027 0.000 1.051 289 I HN 0.159 nan 8.210 nan 0.000 0.409 290 A N 0.968 123.793 122.820 0.010 0.000 1.908 290 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 290 A C 2.365 179.953 177.584 0.006 0.000 1.181 290 A CA 1.921 53.961 52.037 0.005 0.000 0.627 290 A CB -1.500 17.500 19.000 0.000 0.000 0.818 290 A HN 0.486 nan 8.150 nan 0.000 0.445 291 G N -2.052 106.753 108.800 0.008 0.000 2.708 291 G HA2 0.292 4.251 3.960 -0.001 0.000 0.210 291 G HA3 0.292 4.251 3.960 -0.001 0.000 0.210 291 G C 1.147 176.054 174.900 0.011 0.000 1.141 291 G CA 0.838 45.944 45.100 0.009 0.000 0.788 291 G HN 1.750 nan 8.290 nan 0.000 0.531 292 G N -0.511 108.296 108.800 0.013 0.000 2.184 292 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.206 292 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.206 292 G C 0.167 175.077 174.900 0.017 0.000 0.995 292 G CA 0.212 45.319 45.100 0.013 0.000 0.651 292 G HN 0.515 nan 8.290 nan 0.000 0.511 293 E N 1.474 121.687 120.200 0.022 0.000 2.037 293 E HA 0.406 4.756 4.350 -0.001 0.000 0.253 293 E C 1.542 178.158 176.600 0.026 0.000 1.265 293 E CA 0.198 56.614 56.400 0.028 0.000 0.972 293 E CB 0.099 29.821 29.700 0.037 0.000 1.054 293 E HN 0.524 nan 8.360 nan 0.000 0.432 294 K N 2.808 123.221 120.400 0.022 0.000 2.283 294 K HA -0.039 4.280 4.320 -0.001 0.000 0.202 294 K C 1.689 178.302 176.600 0.021 0.000 1.048 294 K CA 1.079 57.377 56.287 0.018 0.000 0.948 294 K CB 0.092 32.601 32.500 0.015 0.000 0.742 294 K HN 0.414 nan 8.250 nan 0.000 0.458 295 A N 1.260 124.097 122.820 0.029 0.000 2.121 295 A HA 0.003 4.323 4.320 -0.001 0.000 0.218 295 A C 0.918 178.525 177.584 0.038 0.000 1.154 295 A CA 0.490 52.548 52.037 0.035 0.000 0.679 295 A CB -0.481 18.547 19.000 0.046 0.000 0.795 295 A HN 0.201 nan 8.150 nan 0.000 0.458 296 I N 0.422 121.016 120.570 0.040 0.000 2.329 296 I HA 0.083 4.253 4.170 -0.001 0.000 0.295 296 I C 0.856 176.980 176.117 0.011 0.000 1.109 296 I CA -0.098 61.229 61.300 0.044 0.000 1.297 296 I CB 0.900 38.939 38.000 0.066 0.000 1.433 296 I HN 0.137 nan 8.210 nan 0.000 0.509 297 I N 4.737 125.298 120.570 -0.015 0.000 3.427 297 I HA 0.243 4.412 4.170 -0.001 0.000 0.288 297 I C 1.023 177.080 176.117 -0.099 0.000 1.249 297 I CA 0.508 61.773 61.300 -0.058 0.000 1.421 297 I CB 0.222 38.174 38.000 -0.080 0.000 1.086 297 I HN 0.663 nan 8.210 nan 0.000 0.448 298 G N -0.899 107.846 108.800 -0.093 0.000 2.451 298 G HA2 0.542 4.502 3.960 -0.001 0.000 0.292 298 G HA3 0.542 4.502 3.960 -0.001 0.000 0.292 298 G C -1.662 173.170 174.900 -0.114 0.000 1.427 298 G CA 0.080 45.096 45.100 -0.139 0.000 0.792 298 G HN 0.226 nan 8.290 nan 0.000 0.498 299 V N -2.852 116.942 119.914 -0.200 0.000 3.206 299 V HA 0.938 5.058 4.120 -0.001 0.000 0.305 299 V C -0.647 175.218 176.094 -0.381 0.000 1.257 299 V CA -1.060 61.065 62.300 -0.292 0.000 1.057 299 V CB 1.938 33.450 31.823 -0.519 0.000 1.075 299 V HN 1.317 nan 8.190 nan 0.000 0.443 300 M N 2.008 121.336 119.600 -0.454 0.000 2.386 300 M HA 0.873 5.352 4.480 -0.001 0.000 0.293 300 M C -2.233 173.801 176.300 -0.444 0.000 1.120 300 M CA -0.435 54.658 55.300 -0.346 0.000 0.909 300 M CB 2.175 34.699 32.600 -0.126 0.000 1.661 300 M HN 0.742 nan 8.290 nan 0.000 0.452 301 V N 2.940 122.647 119.914 -0.345 0.000 2.971 301 V HA 0.458 4.577 4.120 -0.001 0.000 0.309 301 V C -1.199 174.778 176.094 -0.195 0.000 1.130 301 V CA -0.823 61.316 62.300 -0.269 0.000 0.964 301 V CB 2.426 34.088 31.823 -0.268 0.000 1.029 301 V HN 0.847 nan 8.190 nan 0.000 0.427 302 E N 2.481 122.590 120.200 -0.152 0.000 2.073 302 E HA 0.583 4.933 4.350 -0.001 0.000 0.269 302 E C -0.723 175.823 176.600 -0.090 0.000 0.917 302 E CA -0.271 56.028 56.400 -0.169 0.000 0.757 302 E CB 1.715 31.302 29.700 -0.188 0.000 1.111 302 E HN 0.767 nan 8.360 nan 0.000 0.410 303 S N 2.493 118.146 115.700 -0.080 0.000 2.599 303 S HA 0.613 5.082 4.470 -0.001 0.000 0.287 303 S C -0.716 173.954 174.600 0.117 0.000 1.105 303 S CA -0.890 57.351 58.200 0.068 0.000 0.899 303 S CB 2.418 65.722 63.200 0.172 0.000 1.100 303 S HN 0.513 nan 8.310 nan 0.000 0.482 304 H N -0.125 119.065 119.070 0.200 0.000 3.038 304 H HA 0.550 5.105 4.556 -0.001 0.000 0.289 304 H C 0.642 176.202 175.328 0.387 0.000 1.510 304 H CA -1.048 55.138 56.048 0.230 0.000 1.227 304 H CB 0.880 30.650 29.762 0.012 0.000 1.880 304 H HN 0.589 nan 8.280 nan 0.000 0.594 305 L N 0.062 121.587 121.223 0.503 0.000 2.027 305 L HA 0.037 4.377 4.340 -0.001 0.000 0.206 305 L C 0.390 177.372 176.870 0.187 0.000 1.074 305 L CA 0.963 55.975 54.840 0.288 0.000 0.745 305 L CB -0.014 42.097 42.059 0.087 0.000 0.898 305 L HN 0.054 nan 8.230 nan 0.000 0.433 306 V N 0.117 120.054 119.914 0.039 0.000 2.581 306 V HA 0.154 4.273 4.120 -0.001 0.000 0.303 306 V C 0.018 176.090 176.094 -0.037 0.000 1.041 306 V CA -1.013 61.289 62.300 0.003 0.000 0.907 306 V CB 1.662 33.452 31.823 -0.055 0.000 0.994 306 V HN 0.278 nan 8.190 nan 0.000 0.442 307 E N 2.958 123.120 120.200 -0.063 0.000 2.391 307 E HA 0.589 4.938 4.350 -0.001 0.000 0.255 307 E C 0.676 177.018 176.600 -0.429 0.000 1.187 307 E CA 0.099 56.350 56.400 -0.249 0.000 0.941 307 E CB 0.452 30.077 29.700 -0.125 0.000 1.010 307 E HN 1.186 nan 8.360 nan 0.000 0.458 308 G N 0.828 109.037 108.800 -0.985 0.000 2.601 308 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.252 308 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.252 308 G C -0.542 174.146 174.900 -0.353 0.000 1.294 308 G CA 0.070 44.726 45.100 -0.741 0.000 0.912 308 G HN 1.173 nan 8.290 nan 0.000 0.574 309 N N -0.990 117.591 118.700 -0.199 0.000 3.243 309 N HA 0.605 5.344 4.740 -0.001 0.000 0.280 309 N C -0.993 174.457 175.510 -0.100 0.000 1.545 309 N CA -0.185 52.790 53.050 -0.126 0.000 0.854 309 N CB 1.708 40.143 38.487 -0.087 0.000 1.612 309 N HN 1.315 nan 8.380 nan 0.000 0.577 310 Q N -0.352 119.385 119.800 -0.105 0.000 2.391 310 Q HA 0.499 4.838 4.340 -0.001 0.000 0.279 310 Q C -1.551 174.382 176.000 -0.112 0.000 1.028 310 Q CA -0.889 54.854 55.803 -0.099 0.000 0.836 310 Q CB 1.717 30.390 28.738 -0.108 0.000 1.414 310 Q HN 0.503 nan 8.270 nan 0.000 0.397 311 S N 1.965 117.613 115.700 -0.086 0.000 2.580 311 S HA 0.355 4.824 4.470 -0.001 0.000 0.274 311 S C 0.344 174.872 174.600 -0.120 0.000 1.329 311 S CA -0.645 57.501 58.200 -0.090 0.000 1.036 311 S CB 0.327 63.494 63.200 -0.055 0.000 0.919 311 S HN 0.430 nan 8.310 nan 0.000 0.515 318 L N 0.636 121.860 121.223 0.001 0.000 2.332 318 L HA 0.717 5.056 4.340 -0.001 0.000 0.269 318 L C 0.848 177.734 176.870 0.028 0.000 1.016 318 L CA -0.803 54.034 54.840 -0.004 0.000 0.809 318 L CB 1.180 43.234 42.059 -0.009 0.000 1.280 318 L HN 0.780 nan 8.230 nan 0.000 0.447 319 A N 1.146 123.972 122.820 0.010 0.000 2.915 319 A HA 0.148 4.467 4.320 -0.001 0.000 0.292 319 A C 0.877 178.488 177.584 0.045 0.000 1.632 319 A CA -0.210 51.845 52.037 0.029 0.000 1.337 319 A CB -1.233 17.763 19.000 -0.007 0.000 1.111 319 A HN 0.687 nan 8.150 nan 0.000 0.569 320 Y N 2.189 122.466 120.300 -0.037 0.000 2.279 320 Y HA -0.454 4.096 4.550 -0.001 0.000 0.232 320 Y C 1.704 177.540 175.900 -0.108 0.000 1.114 320 Y CA 2.519 60.586 58.100 -0.056 0.000 1.434 320 Y CB -1.013 37.413 38.460 -0.057 0.000 0.568 320 Y HN 0.557 nan 8.280 nan 0.000 0.648 321 G N 0.409 108.861 108.800 -0.580 0.000 4.222 321 G HA2 0.275 4.235 3.960 -0.001 0.000 0.301 321 G HA3 0.275 4.235 3.960 -0.001 0.000 0.301 321 G C -0.365 174.019 174.900 -0.861 0.000 1.171 321 G CA -0.055 44.526 45.100 -0.864 0.000 0.937 321 G HN 0.333 nan 8.290 nan 0.000 0.557 322 K N 0.456 120.551 120.400 -0.508 0.000 2.207 322 K HA 0.535 4.854 4.320 -0.001 0.000 0.255 322 K C -0.127 176.401 176.600 -0.121 0.000 0.941 322 K CA -0.516 55.589 56.287 -0.304 0.000 0.825 322 K CB 1.507 33.912 32.500 -0.158 0.000 1.119 322 K HN 0.048 nan 8.250 nan 0.000 0.430 323 S N 2.343 118.046 115.700 0.006 0.000 2.562 323 S HA 0.119 4.589 4.470 -0.001 0.000 0.281 323 S C 1.087 175.629 174.600 -0.097 0.000 1.333 323 S CA -0.518 57.733 58.200 0.084 0.000 1.052 323 S CB 0.143 63.382 63.200 0.065 0.000 0.884 323 S HN 0.579 nan 8.310 nan 0.000 0.506 324 I N 1.815 122.257 120.570 -0.212 0.000 3.956 324 I HA 0.240 4.410 4.170 -0.001 0.000 0.333 324 I C 0.979 177.022 176.117 -0.123 0.000 1.302 324 I CA -0.205 60.915 61.300 -0.300 0.000 1.122 324 I CB -0.245 37.377 38.000 -0.631 0.000 1.013 324 I HN 0.614 nan 8.210 nan 0.000 0.405 325 T N -2.516 112.035 114.554 -0.005 0.000 2.233 325 T HA 0.313 4.663 4.350 -0.001 0.000 0.172 325 T C 0.012 174.738 174.700 0.042 0.000 0.740 325 T CA -0.192 61.951 62.100 0.072 0.000 1.172 325 T CB -0.343 68.628 68.868 0.173 0.000 2.941 325 T HN -0.006 nan 8.240 nan 0.000 0.398 326 D N 2.001 122.431 120.400 0.051 0.000 2.341 326 D HA 0.594 5.234 4.640 -0.001 0.000 0.245 326 D C -0.042 176.245 176.300 -0.022 0.000 1.106 326 D CA 0.036 54.052 54.000 0.027 0.000 0.905 326 D CB 0.988 41.808 40.800 0.034 0.000 1.202 326 D HN 0.800 nan 8.370 nan 0.000 0.426 327 A N 1.617 124.422 122.820 -0.025 0.000 2.488 327 A HA 0.335 4.655 4.320 -0.001 0.000 0.249 327 A C -0.065 177.439 177.584 -0.135 0.000 1.083 327 A CA -0.227 51.738 52.037 -0.121 0.000 0.768 327 A CB -0.069 18.926 19.000 -0.009 0.000 1.017 327 A HN 0.638 nan 8.150 nan 0.000 0.496 328 C N 2.054 121.189 119.300 -0.275 0.000 2.595 328 C HA 0.673 5.133 4.460 -0.001 0.000 0.338 328 C C 0.613 175.482 174.990 -0.202 0.000 1.219 328 C CA -0.718 58.210 59.018 -0.150 0.000 1.811 328 C CB 0.917 28.616 27.740 -0.067 0.000 2.313 328 C HN 0.849 nan 8.230 nan 0.000 0.499 329 I N 1.056 121.666 120.570 0.067 0.000 2.823 329 I HA 0.628 4.797 4.170 -0.001 0.000 0.290 329 I C 0.601 176.767 176.117 0.082 0.000 1.091 329 I CA 0.198 61.601 61.300 0.171 0.000 1.365 329 I CB 0.092 38.191 38.000 0.166 0.000 1.427 329 I HN 0.712 nan 8.210 nan 0.000 0.583 330 G N 2.551 111.408 108.800 0.096 0.000 2.535 330 G HA2 0.090 4.049 3.960 -0.001 0.000 0.303 330 G HA3 0.090 4.049 3.960 -0.001 0.000 0.303 330 G C 0.154 175.135 174.900 0.135 0.000 1.237 330 G CA -0.731 44.449 45.100 0.133 0.000 0.986 330 G HN 1.031 nan 8.290 nan 0.000 0.494 331 W N 0.299 121.628 121.300 0.049 0.000 2.342 331 W HA -0.144 4.515 4.660 -0.001 0.000 0.297 331 W C 2.048 178.568 176.519 0.001 0.000 1.213 331 W CA 1.780 59.129 57.345 0.007 0.000 1.251 331 W CB 0.325 29.770 29.460 -0.025 0.000 1.136 331 W HN 0.724 nan 8.180 nan 0.000 0.526 332 E N 0.156 120.298 120.200 -0.096 0.000 2.015 332 E HA -0.227 4.123 4.350 -0.001 0.000 0.191 332 E C 1.548 178.022 176.600 -0.210 0.000 0.991 332 E CA 1.284 57.600 56.400 -0.141 0.000 0.802 332 E CB -1.300 28.390 29.700 -0.017 0.000 0.759 332 E HN 0.151 nan 8.360 nan 0.000 0.447 333 D N 0.891 121.219 120.400 -0.120 0.000 2.172 333 D HA -0.127 4.513 4.640 -0.001 0.000 0.196 333 D C 1.911 178.098 176.300 -0.188 0.000 0.999 333 D CA 2.031 55.969 54.000 -0.102 0.000 0.856 333 D CB -0.329 40.463 40.800 -0.013 0.000 0.934 333 D HN 0.224 nan 8.370 nan 0.000 0.453 334 T N 0.045 114.406 114.554 -0.322 0.000 2.674 334 T HA -0.200 4.149 4.350 -0.001 0.000 0.265 334 T C 1.604 175.973 174.700 -0.552 0.000 1.039 334 T CA 1.665 63.489 62.100 -0.459 0.000 1.150 334 T CB -0.539 67.902 68.868 -0.712 0.000 0.864 334 T HN 0.239 nan 8.240 nan 0.000 0.427 335 D N 1.088 121.027 120.400 -0.769 0.000 2.116 335 D HA -0.115 4.525 4.640 -0.001 0.000 0.193 335 D C 2.235 178.385 176.300 -0.249 0.000 0.998 335 D CA 1.310 55.011 54.000 -0.498 0.000 0.836 335 D CB -0.281 40.253 40.800 -0.443 0.000 0.951 335 D HN 0.353 nan 8.370 nan 0.000 0.449 336 A N 0.250 122.945 122.820 -0.208 0.000 1.883 336 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 336 A C 2.327 179.852 177.584 -0.097 0.000 1.186 336 A CA 1.554 53.517 52.037 -0.122 0.000 0.624 336 A CB -1.119 17.821 19.000 -0.099 0.000 0.822 336 A HN 0.460 nan 8.150 nan 0.000 0.444 337 L N -0.536 120.624 121.223 -0.105 0.000 2.012 337 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 337 L C 2.377 179.218 176.870 -0.047 0.000 1.073 337 L CA 1.669 56.478 54.840 -0.052 0.000 0.748 337 L CB -0.252 41.789 42.059 -0.030 0.000 0.891 337 L HN 0.415 nan 8.230 nan 0.000 0.431 338 L N -0.599 120.565 121.223 -0.097 0.000 2.131 338 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 338 L C 2.824 179.661 176.870 -0.056 0.000 1.092 338 L CA 1.211 56.003 54.840 -0.081 0.000 0.759 338 L CB -0.446 41.544 42.059 -0.116 0.000 0.903 338 L HN 0.257 nan 8.230 nan 0.000 0.435 339 R N -0.561 119.902 120.500 -0.062 0.000 2.066 339 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 339 R C 2.340 178.622 176.300 -0.030 0.000 1.131 339 R CA 1.258 57.333 56.100 -0.043 0.000 0.955 339 R CB -0.338 29.934 30.300 -0.046 0.000 0.851 339 R HN 0.442 nan 8.270 nan 0.000 0.432 340 Q N 0.707 120.489 119.800 -0.030 0.000 2.029 340 Q HA -0.223 4.117 4.340 -0.001 0.000 0.209 340 Q C 2.327 178.322 176.000 -0.008 0.000 0.999 340 Q CA 1.684 57.475 55.803 -0.021 0.000 0.857 340 Q CB -0.365 28.359 28.738 -0.022 0.000 0.926 340 Q HN 0.354 nan 8.270 nan 0.000 0.415 341 L N 0.186 121.412 121.223 0.005 0.000 2.042 341 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 341 L C 2.585 179.456 176.870 0.001 0.000 1.076 341 L CA 1.154 56.004 54.840 0.017 0.000 0.749 341 L CB -0.689 41.384 42.059 0.023 0.000 0.893 341 L HN 0.253 nan 8.230 nan 0.000 0.432 342 A N 0.150 122.964 122.820 -0.010 0.000 1.902 342 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 342 A C 2.054 179.633 177.584 -0.007 0.000 1.181 342 A CA 1.929 53.960 52.037 -0.011 0.000 0.623 342 A CB -0.573 18.419 19.000 -0.014 0.000 0.818 342 A HN 0.448 nan 8.150 nan 0.000 0.443 343 N N 0.626 119.320 118.700 -0.009 0.000 2.120 343 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 343 N C 1.862 177.369 175.510 -0.005 0.000 1.024 343 N CA 1.652 54.697 53.050 -0.008 0.000 0.852 343 N CB -0.663 37.818 38.487 -0.011 0.000 1.003 343 N HN 0.475 nan 8.380 nan 0.000 0.424 344 A N 0.770 123.588 122.820 -0.003 0.000 1.933 344 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 344 A C 2.485 180.071 177.584 0.003 0.000 1.175 344 A CA 1.227 53.264 52.037 0.000 0.000 0.628 344 A CB -0.749 18.254 19.000 0.005 0.000 0.814 344 A HN 0.111 nan 8.150 nan 0.000 0.444 345 V N 0.060 119.975 119.914 0.002 0.000 2.407 345 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 345 V C 2.436 178.530 176.094 0.001 0.000 1.055 345 V CA 2.405 64.705 62.300 0.001 0.000 1.049 345 V CB -0.686 31.136 31.823 -0.003 0.000 0.662 345 V HN 0.558 nan 8.190 nan 0.000 0.455 346 K N 0.339 120.739 120.400 -0.001 0.000 2.026 346 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 346 K C 2.323 178.923 176.600 0.000 0.000 1.048 346 K CA 1.457 57.744 56.287 -0.000 0.000 0.929 346 K CB -0.468 32.030 32.500 -0.002 0.000 0.713 346 K HN 0.461 nan 8.250 nan 0.000 0.439 347 A N 1.443 124.263 122.820 0.000 0.000 1.978 347 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 347 A C 2.071 179.656 177.584 0.003 0.000 1.170 347 A CA 1.461 53.499 52.037 0.001 0.000 0.636 347 A CB -0.445 18.554 19.000 -0.000 0.000 0.810 347 A HN 0.224 nan 8.150 nan 0.000 0.448 348 R N -0.022 120.480 120.500 0.004 0.000 2.115 348 R HA -0.104 4.236 4.340 -0.001 0.000 0.230 348 R C 1.931 178.234 176.300 0.005 0.000 1.111 348 R CA 1.345 57.449 56.100 0.005 0.000 0.976 348 R CB -0.095 30.209 30.300 0.007 0.000 0.870 348 R HN 0.572 nan 8.270 nan 0.000 0.445 349 R N 0.077 120.579 120.500 0.004 0.000 2.317 349 R HA 0.187 4.527 4.340 -0.001 0.000 0.208 349 R C 0.322 176.624 176.300 0.004 0.000 0.914 349 R CA 0.882 56.984 56.100 0.004 0.000 1.060 349 R CB 0.048 30.350 30.300 0.004 0.000 1.015 349 R HN 0.262 nan 8.270 nan 0.000 0.498 350 G N 0.000 108.802 108.800 0.003 0.000 5.446 350 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 350 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 350 G CA 0.000 45.102 45.100 0.003 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925