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 2o26_1_W DATA FIRST_RESID 36 DATA SEQUENCE PPSIHPAQSE LIVEAGDTLS LTcIDPDFVR WTFKTYFNEM VENKKNEWIQ DATA SEQUENCE EKAEATRTGT YTcSNSNGLT SSIYVFVRDP AKLFLVGLPL FGKEDSDALV DATA SEQUENCE RcPLTDPQVS QYSLIEcDGK SLPTDLTFVP NPKAGITIKN VKRAYHRLcV DATA SEQUENCE RcAAQRDGTW LHSDKFTLKV REAIKAIPVV SVPETSHLLK KGDTFTVVcT DATA SEQUENCE IKDVSTSVNS MWLKMNPQPQ HIAQVKHNSW HRGDFNYERQ ETLTISSARV DATA SEQUENCE DDSGVFMcYA NNTFGSANVT TTLKV 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.296 177.300 -0.007 0.000 1.155 36 P CA 0.000 63.101 63.100 0.001 0.000 0.800 36 P CB 0.000 31.705 31.700 0.009 0.000 0.726 37 P HA 0.321 nan 4.420 nan 0.000 0.269 37 P C -0.344 176.932 177.300 -0.039 0.000 1.209 37 P CA -0.004 63.070 63.100 -0.043 0.000 0.776 37 P CB 0.512 32.169 31.700 -0.071 0.000 0.876 38 S N 2.865 118.529 115.700 -0.060 0.000 2.532 38 S HA 0.394 3.851 4.470 -1.689 0.000 0.318 38 S C -0.170 174.391 174.600 -0.064 0.000 1.083 38 S CA -0.723 57.456 58.200 -0.035 0.000 1.131 38 S CB -0.730 62.461 63.200 -0.016 0.000 0.973 38 S HN 0.222 nan 8.310 nan 0.000 0.468 39 I N 5.949 126.523 120.570 0.007 0.000 2.452 39 I HA 0.150 3.307 4.170 -1.689 0.000 0.287 39 I C 1.591 177.779 176.117 0.120 0.000 1.079 39 I CA -0.562 60.780 61.300 0.070 0.000 1.387 39 I CB 0.553 38.664 38.000 0.185 0.000 1.404 39 I HN 0.726 nan 8.210 nan 0.000 0.522 40 H N 6.377 125.495 119.070 0.079 0.000 2.289 40 H HA -0.075 3.467 4.556 -1.689 0.000 0.296 40 H C -1.175 174.175 175.328 0.037 0.000 1.091 40 H CA 1.045 57.120 56.048 0.045 0.000 1.274 40 H CB -1.400 28.383 29.762 0.034 0.000 1.364 40 H HN 0.410 nan 8.280 nan 0.000 0.490 41 P HA 0.094 nan 4.420 nan 0.000 0.259 41 P C -0.645 176.709 177.300 0.091 0.000 1.635 41 P CA 0.154 63.306 63.100 0.087 0.000 1.199 41 P CB -0.051 31.673 31.700 0.039 0.000 1.850 42 A N 4.240 127.113 122.820 0.089 0.000 3.029 42 A HA 0.016 3.323 4.320 -1.689 0.000 0.256 42 A C 0.535 178.157 177.584 0.064 0.000 1.913 42 A CA 0.301 52.385 52.037 0.079 0.000 1.493 42 A CB -1.008 18.034 19.000 0.070 0.000 0.918 42 A HN 0.533 nan 8.150 nan 0.000 0.616 43 Q N -1.245 118.598 119.800 0.071 0.000 2.418 43 Q HA 0.494 3.820 4.340 -1.689 0.000 0.282 43 Q C 0.309 176.363 176.000 0.091 0.000 1.044 43 Q CA -0.253 55.591 55.803 0.069 0.000 0.813 43 Q CB 1.101 29.873 28.738 0.058 0.000 1.428 43 Q HN 0.317 nan 8.270 nan 0.000 0.402 44 S N 0.499 116.255 115.700 0.094 0.000 2.406 44 S HA -0.008 3.448 4.470 -1.689 0.000 0.228 44 S C 0.108 174.804 174.600 0.161 0.000 1.020 44 S CA 0.631 58.902 58.200 0.118 0.000 0.965 44 S CB -0.093 63.165 63.200 0.098 0.000 0.798 44 S HN 0.624 nan 8.310 nan 0.000 0.488 45 E N 0.177 120.472 120.200 0.158 0.000 2.266 45 E HA 0.674 4.011 4.350 -1.689 0.000 0.268 45 E C -1.596 175.113 176.600 0.181 0.000 0.879 45 E CA -0.591 55.947 56.400 0.231 0.000 0.762 45 E CB 2.451 32.309 29.700 0.264 0.000 1.199 45 E HN 0.236 nan 8.360 nan 0.000 0.422 46 L N 3.801 125.148 121.223 0.205 0.000 2.408 46 L HA 0.579 3.905 4.340 -1.689 0.000 0.268 46 L C -1.589 175.378 176.870 0.163 0.000 0.986 46 L CA -0.667 54.241 54.840 0.114 0.000 0.820 46 L CB 1.247 43.315 42.059 0.014 0.000 1.303 46 L HN 0.589 nan 8.230 nan 0.000 0.411 47 I N 5.998 126.626 120.570 0.096 0.000 2.405 47 I HA 0.322 3.479 4.170 -1.689 0.000 0.280 47 I C -0.415 175.713 176.117 0.018 0.000 1.027 47 I CA -0.523 60.831 61.300 0.090 0.000 1.161 47 I CB 1.722 39.734 38.000 0.020 0.000 1.300 47 I HN 0.313 nan 8.210 nan 0.000 0.463 48 V N 5.868 125.784 119.914 0.003 0.000 2.713 48 V HA 0.427 3.533 4.120 -1.689 0.000 0.307 48 V C -0.114 175.961 176.094 -0.032 0.000 1.052 48 V CA -0.292 61.983 62.300 -0.042 0.000 0.967 48 V CB 2.265 34.032 31.823 -0.094 0.000 1.019 48 V HN 0.624 nan 8.190 nan 0.000 0.459 49 E N 3.169 123.344 120.200 -0.041 0.000 2.313 49 E HA 0.615 3.951 4.350 -1.689 0.000 0.272 49 E C -0.053 176.524 176.600 -0.039 0.000 1.038 49 E CA 0.135 56.514 56.400 -0.035 0.000 0.863 49 E CB 1.482 31.161 29.700 -0.035 0.000 1.060 49 E HN 0.951 nan 8.360 nan 0.000 0.402 50 A N 2.243 125.045 122.820 -0.030 0.000 2.454 50 A HA 0.491 3.797 4.320 -1.689 0.000 0.260 50 A C 1.180 178.747 177.584 -0.028 0.000 1.106 50 A CA 0.702 52.721 52.037 -0.029 0.000 0.780 50 A CB -0.465 18.524 19.000 -0.018 0.000 1.044 50 A HN 0.827 nan 8.150 nan 0.000 0.498 51 G N 2.525 111.307 108.800 -0.031 0.000 2.284 51 G HA2 -0.182 2.764 3.960 -1.689 0.000 0.216 51 G HA3 -0.182 2.764 3.960 -1.689 0.000 0.216 51 G C -0.026 174.855 174.900 -0.032 0.000 1.009 51 G CA 0.268 45.352 45.100 -0.026 0.000 0.625 51 G HN 0.770 nan 8.290 nan 0.000 0.501 52 D N 0.821 121.197 120.400 -0.040 0.000 2.329 52 D HA 0.535 4.161 4.640 -1.689 0.000 0.246 52 D C 0.706 176.970 176.300 -0.060 0.000 1.111 52 D CA 0.642 54.615 54.000 -0.046 0.000 0.941 52 D CB 1.075 41.846 40.800 -0.047 0.000 1.169 52 D HN 0.146 nan 8.370 nan 0.000 0.441 53 T N 0.828 115.347 114.554 -0.059 0.000 2.919 53 T HA 0.274 3.611 4.350 -1.689 0.000 0.302 53 T C -0.579 174.056 174.700 -0.107 0.000 1.031 53 T CA -0.591 61.466 62.100 -0.072 0.000 1.127 53 T CB 0.166 69.002 68.868 -0.054 0.000 0.952 53 T HN 0.176 nan 8.240 nan 0.000 0.540 54 L N 5.470 126.603 121.223 -0.150 0.000 2.372 54 L HA 0.596 3.923 4.340 -1.689 0.000 0.273 54 L C -0.820 175.891 176.870 -0.266 0.000 0.989 54 L CA -0.419 54.283 54.840 -0.231 0.000 0.841 54 L CB 1.252 43.122 42.059 -0.314 0.000 1.225 54 L HN 0.870 nan 8.230 nan 0.000 0.414 55 S N 6.197 121.763 115.700 -0.224 0.000 2.561 55 S HA 0.774 4.230 4.470 -1.689 0.000 0.303 55 S C -0.886 173.590 174.600 -0.207 0.000 1.110 55 S CA -0.908 57.180 58.200 -0.187 0.000 1.034 55 S CB 2.077 65.230 63.200 -0.079 0.000 1.010 55 S HN 0.452 nan 8.310 nan 0.000 0.482 56 L N 2.685 123.747 121.223 -0.267 0.000 2.346 56 L HA 0.727 4.053 4.340 -1.689 0.000 0.274 56 L C -0.194 176.714 176.870 0.064 0.000 1.007 56 L CA -0.303 54.407 54.840 -0.216 0.000 0.818 56 L CB 1.521 43.185 42.059 -0.658 0.000 1.284 56 L HN 0.868 nan 8.230 nan 0.000 0.424 57 T N 1.136 115.833 114.554 0.237 0.000 2.991 57 T HA 0.436 3.772 4.350 -1.689 0.000 0.303 57 T C -0.507 174.252 174.700 0.099 0.000 1.015 57 T CA -0.520 61.715 62.100 0.224 0.000 1.007 57 T CB 1.618 70.560 68.868 0.123 0.000 1.034 57 T HN 0.777 nan 8.240 nan 0.000 0.446 58 c N 3.259 121.845 118.600 -0.023 0.000 2.369 58 c HA 0.851 4.408 4.570 -1.689 0.000 0.322 58 c C -0.558 173.286 174.090 -0.411 0.000 1.258 58 c CA -1.131 55.037 56.329 -0.268 0.000 1.487 58 c CB -0.691 41.582 42.510 -0.396 0.000 2.165 58 c HN 0.689 nan 8.230 nan 0.000 0.483 59 I N 4.016 124.372 120.570 -0.357 0.000 2.315 59 I HA 0.591 3.748 4.170 -1.689 0.000 0.291 59 I C 0.128 176.151 176.117 -0.156 0.000 1.006 59 I CA 0.097 61.237 61.300 -0.267 0.000 1.265 59 I CB 0.570 38.438 38.000 -0.220 0.000 1.387 59 I HN 0.832 nan 8.210 nan 0.000 0.475 60 D N 7.328 127.663 120.400 -0.108 0.000 2.878 60 D HA 0.235 3.861 4.640 -1.689 0.000 0.211 60 D C -2.300 174.015 176.300 0.025 0.000 1.271 60 D CA -0.893 53.093 54.000 -0.024 0.000 0.845 60 D CB 3.241 44.046 40.800 0.010 0.000 1.679 60 D HN 0.104 nan 8.370 nan 0.000 0.536 61 P HA 0.023 nan 4.420 nan 0.000 0.220 61 P C -0.095 177.233 177.300 0.047 0.000 1.148 61 P CA 0.862 63.981 63.100 0.030 0.000 0.803 61 P CB 0.328 32.038 31.700 0.016 0.000 0.782 62 D N -1.277 119.152 120.400 0.047 0.000 2.738 62 D HA 0.113 3.739 4.640 -1.689 0.000 0.246 62 D C -0.168 176.161 176.300 0.048 0.000 1.270 62 D CA -0.511 53.508 54.000 0.032 0.000 0.833 62 D CB -0.793 40.011 40.800 0.006 0.000 1.040 62 D HN 0.085 nan 8.370 nan 0.000 0.487 63 F N 0.941 120.848 119.950 -0.070 0.000 2.518 63 F HA 0.086 3.600 4.527 -1.689 0.000 0.359 63 F C 0.820 176.571 175.800 -0.081 0.000 1.118 63 F CA -0.010 57.931 58.000 -0.099 0.000 1.287 63 F CB 0.834 39.767 39.000 -0.111 0.000 1.132 63 F HN -0.162 nan 8.300 nan 0.000 0.587 64 V N 3.882 123.173 119.914 -1.039 0.000 3.240 64 V HA 0.356 3.463 4.120 -1.689 0.000 0.218 64 V C 0.154 175.520 176.094 -1.214 0.000 1.190 64 V CA 0.306 62.097 62.300 -0.849 0.000 1.280 64 V CB -0.125 31.451 31.823 -0.412 0.000 1.244 64 V HN 0.809 nan 8.190 nan 0.000 0.512 65 R N -1.034 118.901 120.500 -0.941 0.000 2.752 65 R HA 0.251 3.578 4.340 -1.689 0.000 0.271 65 R C -2.427 173.852 176.300 -0.036 0.000 1.026 65 R CA -0.758 55.066 56.100 -0.460 0.000 0.901 65 R CB 0.872 31.062 30.300 -0.183 0.000 1.243 65 R HN 0.282 nan 8.270 nan 0.000 0.463 66 W N 0.369 121.776 121.300 0.179 0.000 2.496 66 W HA 0.558 4.204 4.660 -1.690 0.000 0.327 66 W C -0.238 176.472 176.519 0.319 0.000 1.086 66 W CA -0.366 57.197 57.345 0.364 0.000 1.222 66 W CB 2.448 32.224 29.460 0.526 0.000 1.304 66 W HN 0.403 nan 8.180 nan 0.000 0.547 67 T N 3.825 118.821 114.554 0.736 0.000 2.876 67 T HA 0.502 3.838 4.350 -1.689 0.000 0.289 67 T C -1.903 173.100 174.700 0.506 0.000 1.014 67 T CA -0.441 61.952 62.100 0.487 0.000 0.986 67 T CB 1.124 70.154 68.868 0.270 0.000 1.021 67 T HN 0.149 nan 8.240 nan 0.000 0.458 68 F N 2.618 122.661 119.950 0.154 0.000 2.585 68 F HA 0.538 4.051 4.527 -1.689 0.000 0.319 68 F C -0.752 174.972 175.800 -0.127 0.000 1.165 68 F CA -1.080 56.809 58.000 -0.184 0.000 0.949 68 F CB 1.305 40.069 39.000 -0.393 0.000 1.218 68 F HN 0.306 nan 8.300 nan 0.000 0.453 69 K N 4.448 124.367 120.400 -0.802 0.000 2.276 69 K HA 0.396 3.702 4.320 -1.689 0.000 0.285 69 K C -0.207 175.692 176.600 -1.168 0.000 1.062 69 K CA -0.281 55.583 56.287 -0.705 0.000 0.918 69 K CB 1.071 33.351 32.500 -0.367 0.000 1.055 69 K HN 0.692 nan 8.250 nan 0.000 0.477 70 T N 2.263 116.380 114.554 -0.728 0.000 2.882 70 T HA -0.026 3.310 4.350 -1.689 0.000 0.287 70 T C 0.973 175.556 174.700 -0.194 0.000 1.014 70 T CA -0.406 61.433 62.100 -0.435 0.000 1.049 70 T CB 0.415 69.261 68.868 -0.037 0.000 1.001 70 T HN 0.534 nan 8.240 nan 0.000 0.525 71 Y N 1.311 121.491 120.300 -0.200 0.000 2.181 71 Y HA -0.107 3.430 4.550 -1.689 0.000 0.284 71 Y C 0.212 175.867 175.900 -0.408 0.000 1.179 71 Y CA 1.225 59.134 58.100 -0.319 0.000 1.179 71 Y CB -0.468 37.723 38.460 -0.448 0.000 0.973 71 Y HN 0.508 nan 8.280 nan 0.000 0.519 72 F N 1.284 121.193 119.950 -0.067 0.000 2.391 72 F HA 0.205 3.718 4.527 -1.690 0.000 0.359 72 F C 0.471 176.199 175.800 -0.120 0.000 1.122 72 F CA -1.152 56.774 58.000 -0.123 0.000 1.120 72 F CB 0.094 39.100 39.000 0.012 0.000 1.142 72 F HN -0.158 nan 8.300 nan 0.000 0.483 73 N N 4.048 122.731 118.700 -0.029 0.000 2.253 73 N HA -0.113 3.614 4.740 -1.689 0.000 0.291 73 N C -0.891 174.612 175.510 -0.012 0.000 1.309 73 N CA 0.681 53.702 53.050 -0.050 0.000 1.097 73 N CB -0.230 38.224 38.487 -0.054 0.000 1.499 73 N HN 0.631 nan 8.380 nan 0.000 0.484 74 E N 1.402 121.585 120.200 -0.029 0.000 2.367 74 E HA 0.353 3.689 4.350 -1.689 0.000 0.273 74 E C -0.600 175.973 176.600 -0.045 0.000 0.903 74 E CA -0.900 55.496 56.400 -0.007 0.000 0.764 74 E CB 1.271 30.997 29.700 0.043 0.000 1.252 74 E HN 0.216 nan 8.360 nan 0.000 0.446 75 M N 2.281 121.881 119.600 0.000 0.000 2.047 75 M HA 0.298 3.765 4.480 -1.689 0.000 0.342 75 M C -0.729 175.633 176.300 0.102 0.000 1.058 75 M CA -0.806 54.510 55.300 0.026 0.000 0.991 75 M CB 0.715 33.333 32.600 0.031 0.000 1.474 75 M HN 0.234 nan 8.290 nan 0.000 0.419 76 V N 2.843 122.875 119.914 0.195 0.000 2.530 76 V HA 0.282 3.388 4.120 -1.689 0.000 0.282 76 V C 0.405 176.688 176.094 0.314 0.000 1.048 76 V CA -0.431 62.055 62.300 0.310 0.000 0.997 76 V CB 1.227 33.382 31.823 0.553 0.000 0.987 76 V HN 0.762 nan 8.190 nan 0.000 0.477 77 E N 3.932 124.217 120.200 0.143 0.000 2.227 77 E HA 0.438 3.774 4.350 -1.689 0.000 0.268 77 E C -1.045 175.444 176.600 -0.184 0.000 0.907 77 E CA -0.744 55.683 56.400 0.044 0.000 0.786 77 E CB 1.560 31.279 29.700 0.031 0.000 1.191 77 E HN 0.684 nan 8.360 nan 0.000 0.411 78 N N 2.861 121.419 118.700 -0.238 0.000 2.454 78 N HA 0.167 3.893 4.740 -1.689 0.000 0.291 78 N C -1.001 174.500 175.510 -0.014 0.000 1.079 78 N CA -0.314 52.514 53.050 -0.371 0.000 0.893 78 N CB 1.439 39.272 38.487 -1.089 0.000 1.512 78 N HN 0.435 nan 8.380 nan 0.000 0.497 79 K N 1.634 122.028 120.400 -0.011 0.000 2.500 79 K HA 0.189 3.495 4.320 -1.689 0.000 0.206 79 K C -0.224 176.530 176.600 0.258 0.000 1.034 79 K CA -0.105 56.209 56.287 0.044 0.000 1.179 79 K CB 0.433 32.914 32.500 -0.032 0.000 0.884 79 K HN 0.218 nan 8.250 nan 0.000 0.493 80 K N 0.638 121.237 120.400 0.332 0.000 2.203 80 K HA 0.227 3.534 4.320 -1.689 0.000 0.251 80 K C 0.529 177.319 176.600 0.317 0.000 0.944 80 K CA -0.601 55.872 56.287 0.311 0.000 0.829 80 K CB 1.163 33.736 32.500 0.122 0.000 1.125 80 K HN -0.147 nan 8.250 nan 0.000 0.430 81 N N 1.576 120.270 118.700 -0.011 0.000 2.069 81 N HA -0.170 3.556 4.740 -1.689 0.000 0.191 81 N C -0.016 175.522 175.510 0.048 0.000 1.031 81 N CA 1.285 54.098 53.050 -0.395 0.000 0.852 81 N CB 0.321 38.624 38.487 -0.306 0.000 1.018 81 N HN 0.634 nan 8.380 nan 0.000 0.423 82 E N -0.558 119.719 120.200 0.127 0.000 2.158 82 E HA 0.113 3.449 4.350 -1.689 0.000 0.271 82 E C -1.024 175.689 176.600 0.188 0.000 0.911 82 E CA -0.783 55.723 56.400 0.178 0.000 0.767 82 E CB 1.094 30.852 29.700 0.096 0.000 1.120 82 E HN 0.038 nan 8.360 nan 0.000 0.405 83 W N 7.119 128.342 121.300 -0.129 0.000 2.288 83 W HA 0.330 3.976 4.660 -1.690 0.000 0.325 83 W C -0.788 175.594 176.519 -0.230 0.000 1.019 83 W CA -2.059 55.139 57.345 -0.244 0.000 1.403 83 W CB 0.170 29.272 29.460 -0.596 0.000 1.226 83 W HN 0.624 nan 8.180 nan 0.000 0.391 84 I N 2.745 123.466 120.570 0.253 0.000 2.395 84 I HA 0.393 3.550 4.170 -1.689 0.000 0.289 84 I C -0.318 175.872 176.117 0.122 0.000 1.023 84 I CA -0.592 60.770 61.300 0.103 0.000 1.350 84 I CB 1.420 39.457 38.000 0.062 0.000 1.409 84 I HN 0.236 nan 8.210 nan 0.000 0.507 85 Q N 4.441 124.222 119.800 -0.033 0.000 2.558 85 Q HA 0.326 3.652 4.340 -1.689 0.000 0.252 85 Q C -1.262 174.704 176.000 -0.058 0.000 1.015 85 Q CA -0.401 55.366 55.803 -0.060 0.000 0.720 85 Q CB 1.302 29.902 28.738 -0.229 0.000 1.215 85 Q HN 0.656 nan 8.270 nan 0.000 0.500 86 E N 1.699 121.890 120.200 -0.016 0.000 2.354 86 E HA 0.185 3.522 4.350 -1.689 0.000 0.269 86 E C -0.609 175.976 176.600 -0.024 0.000 1.036 86 E CA -0.415 55.974 56.400 -0.020 0.000 0.876 86 E CB 0.611 30.309 29.700 -0.003 0.000 1.009 86 E HN 0.257 nan 8.360 nan 0.000 0.416 87 K N 1.394 121.776 120.400 -0.030 0.000 3.689 87 K HA -0.231 3.076 4.320 -1.689 0.000 0.276 87 K C -0.989 175.591 176.600 -0.035 0.000 0.932 87 K CA 0.616 56.887 56.287 -0.026 0.000 0.758 87 K CB -1.509 30.983 32.500 -0.012 0.000 1.500 87 K HN 0.646 nan 8.250 nan 0.000 0.448 88 A N 2.351 125.135 122.820 -0.059 0.000 2.548 88 A HA 0.164 3.470 4.320 -1.689 0.000 0.247 88 A C 0.173 177.726 177.584 -0.052 0.000 1.067 88 A CA 0.359 52.348 52.037 -0.079 0.000 0.757 88 A CB 0.120 19.047 19.000 -0.123 0.000 0.996 88 A HN 0.539 nan 8.150 nan 0.000 0.504 89 E N 1.523 121.699 120.200 -0.040 0.000 2.248 89 E HA 0.447 3.783 4.350 -1.689 0.000 0.272 89 E C 1.229 177.825 176.600 -0.007 0.000 1.008 89 E CA -0.028 56.365 56.400 -0.011 0.000 0.856 89 E CB 1.378 31.086 29.700 0.014 0.000 1.120 89 E HN 0.730 nan 8.360 nan 0.000 0.397 90 A N 1.766 124.590 122.820 0.008 0.000 1.986 90 A HA -0.225 3.082 4.320 -1.689 0.000 0.220 90 A C 2.114 179.720 177.584 0.037 0.000 1.171 90 A CA 2.325 54.372 52.037 0.016 0.000 0.640 90 A CB -1.153 17.857 19.000 0.017 0.000 0.811 90 A HN 0.769 nan 8.150 nan 0.000 0.451 91 T N -3.127 111.462 114.554 0.058 0.000 3.025 91 T HA -0.068 3.268 4.350 -1.689 0.000 0.270 91 T C 1.557 176.368 174.700 0.186 0.000 1.126 91 T CA 0.947 63.116 62.100 0.115 0.000 1.105 91 T CB -0.273 68.683 68.868 0.146 0.000 0.884 91 T HN 0.333 nan 8.240 nan 0.000 0.522 92 R N 1.335 121.887 120.500 0.085 0.000 2.320 92 R HA 0.196 3.522 4.340 -1.689 0.000 0.211 92 R C 0.387 176.683 176.300 -0.006 0.000 0.931 92 R CA 0.100 56.180 56.100 -0.034 0.000 1.071 92 R CB -0.605 29.564 30.300 -0.217 0.000 1.025 92 R HN 0.390 nan 8.270 nan 0.000 0.495 93 T N 0.544 115.143 114.554 0.074 0.000 2.930 93 T HA 0.437 3.773 4.350 -1.689 0.000 0.306 93 T C 0.598 175.294 174.700 -0.006 0.000 1.045 93 T CA 0.761 62.846 62.100 -0.025 0.000 1.134 93 T CB 1.371 70.233 68.868 -0.010 0.000 0.961 93 T HN 0.523 nan 8.240 nan 0.000 0.545 94 G N 1.174 109.719 108.800 -0.425 0.000 2.357 94 G HA2 0.296 3.243 3.960 -1.689 0.000 0.289 94 G HA3 0.296 3.243 3.960 -1.689 0.000 0.289 94 G C -0.506 173.906 174.900 -0.813 0.000 1.302 94 G CA -0.339 44.401 45.100 -0.599 0.000 0.936 94 G HN 0.822 nan 8.290 nan 0.000 0.513 95 T N -0.591 113.708 114.554 -0.425 0.000 2.767 95 T HA 0.656 3.993 4.350 -1.689 0.000 0.288 95 T C -1.025 173.689 174.700 0.024 0.000 0.963 95 T CA -0.307 61.740 62.100 -0.089 0.000 1.019 95 T CB 0.350 69.301 68.868 0.139 0.000 0.923 95 T HN 0.525 nan 8.240 nan 0.000 0.468 96 Y N 2.975 123.344 120.300 0.115 0.000 2.328 96 Y HA 0.460 3.996 4.550 -1.689 0.000 0.337 96 Y C 0.948 177.109 175.900 0.435 0.000 1.008 96 Y CA -0.721 57.526 58.100 0.246 0.000 1.129 96 Y CB 1.843 40.274 38.460 -0.048 0.000 1.185 96 Y HN 0.609 nan 8.280 nan 0.000 0.476 97 T N 2.809 117.727 114.554 0.607 0.000 2.807 97 T HA 0.263 3.599 4.350 -1.689 0.000 0.279 97 T C -0.889 174.017 174.700 0.343 0.000 0.993 97 T CA -0.584 61.770 62.100 0.424 0.000 0.970 97 T CB 0.864 69.875 68.868 0.239 0.000 0.950 97 T HN 0.778 nan 8.240 nan 0.000 0.441 98 c N 4.061 122.647 118.600 -0.023 0.000 2.307 98 c HA 0.669 4.225 4.570 -1.689 0.000 0.340 98 c C 0.466 174.479 174.090 -0.128 0.000 1.275 98 c CA -0.321 55.758 56.329 -0.417 0.000 1.811 98 c CB -1.135 40.964 42.510 -0.685 0.000 2.372 98 c HN 0.894 nan 8.230 nan 0.000 0.531 99 S N 5.110 120.751 115.700 -0.097 0.000 2.525 99 S HA 0.403 3.859 4.470 -1.689 0.000 0.290 99 S C -0.424 174.123 174.600 -0.088 0.000 1.152 99 S CA -0.427 57.728 58.200 -0.076 0.000 1.072 99 S CB 0.979 64.129 63.200 -0.083 0.000 1.027 99 S HN 0.921 nan 8.310 nan 0.000 0.500 100 N N -0.027 118.637 118.700 -0.059 0.000 2.384 100 N HA 0.256 3.982 4.740 -1.689 0.000 0.301 100 N C 0.806 176.280 175.510 -0.060 0.000 1.133 100 N CA -0.316 52.707 53.050 -0.045 0.000 0.853 100 N CB 1.369 39.844 38.487 -0.020 0.000 1.241 100 N HN 0.471 nan 8.380 nan 0.000 0.502 101 S N 1.092 116.759 115.700 -0.056 0.000 2.481 101 S HA -0.047 3.409 4.470 -1.689 0.000 0.231 101 S C 1.257 175.837 174.600 -0.034 0.000 0.996 101 S CA 1.003 59.171 58.200 -0.054 0.000 0.942 101 S CB -0.395 62.776 63.200 -0.049 0.000 0.768 101 S HN 0.668 nan 8.310 nan 0.000 0.520 102 N N -0.302 118.383 118.700 -0.024 0.000 2.416 102 N HA 0.081 3.807 4.740 -1.689 0.000 0.177 102 N C 0.899 176.400 175.510 -0.015 0.000 1.036 102 N CA 0.708 53.749 53.050 -0.016 0.000 0.901 102 N CB 0.097 38.578 38.487 -0.010 0.000 0.976 102 N HN 0.514 nan 8.380 nan 0.000 0.444 103 G N 0.513 109.302 108.800 -0.018 0.000 2.148 103 G HA2 -0.123 2.823 3.960 -1.689 0.000 0.157 103 G HA3 -0.123 2.823 3.960 -1.689 0.000 0.157 103 G C -0.459 174.436 174.900 -0.008 0.000 1.012 103 G CA -0.423 44.668 45.100 -0.014 0.000 0.677 103 G HN 0.104 nan 8.290 nan 0.000 0.506 104 L N 1.398 122.616 121.223 -0.009 0.000 2.331 104 L HA 0.834 4.160 4.340 -1.689 0.000 0.275 104 L C 0.700 177.568 176.870 -0.003 0.000 1.022 104 L CA -0.440 54.398 54.840 -0.003 0.000 0.812 104 L CB 2.055 44.113 42.059 -0.001 0.000 1.257 104 L HN 0.336 nan 8.230 nan 0.000 0.435 105 T N -1.761 112.798 114.554 0.008 0.000 2.906 105 T HA 0.688 4.025 4.350 -1.689 0.000 0.295 105 T C -0.548 174.168 174.700 0.026 0.000 1.061 105 T CA -0.788 61.320 62.100 0.015 0.000 1.000 105 T CB 1.954 70.841 68.868 0.030 0.000 1.103 105 T HN 0.409 nan 8.240 nan 0.000 0.486 106 S N 1.312 117.031 115.700 0.032 0.000 2.677 106 S HA 0.728 4.185 4.470 -1.689 0.000 0.283 106 S C -0.524 174.143 174.600 0.113 0.000 1.159 106 S CA -0.912 57.322 58.200 0.056 0.000 1.001 106 S CB 1.554 64.771 63.200 0.029 0.000 1.032 106 S HN 1.124 nan 8.310 nan 0.000 0.487 107 S N 2.681 118.469 115.700 0.147 0.000 2.607 107 S HA 0.872 4.329 4.470 -1.689 0.000 0.303 107 S C -0.667 174.068 174.600 0.226 0.000 1.086 107 S CA -0.803 57.530 58.200 0.221 0.000 0.995 107 S CB 1.568 64.889 63.200 0.202 0.000 1.084 107 S HN 0.765 nan 8.310 nan 0.000 0.507 108 I N 1.364 122.099 120.570 0.275 0.000 2.607 108 I HA 0.467 3.624 4.170 -1.689 0.000 0.290 108 I C -2.049 174.211 176.117 0.238 0.000 1.129 108 I CA -0.993 60.444 61.300 0.228 0.000 1.042 108 I CB 1.712 39.820 38.000 0.180 0.000 1.242 108 I HN 0.916 nan 8.210 nan 0.000 0.421 109 Y N 7.004 127.367 120.300 0.104 0.000 2.313 109 Y HA 0.569 4.105 4.550 -1.690 0.000 0.332 109 Y C -0.856 175.041 175.900 -0.005 0.000 1.071 109 Y CA -0.036 58.089 58.100 0.042 0.000 1.169 109 Y CB 1.347 39.786 38.460 -0.035 0.000 1.192 109 Y HN 0.304 nan 8.280 nan 0.000 0.487 110 V N 7.333 127.070 119.914 -0.295 0.000 2.448 110 V HA 0.295 3.402 4.120 -1.689 0.000 0.295 110 V C -0.946 175.002 176.094 -0.244 0.000 1.025 110 V CA -0.921 61.276 62.300 -0.173 0.000 0.859 110 V CB 1.195 32.851 31.823 -0.279 0.000 0.988 110 V HN 0.556 nan 8.190 nan 0.000 0.431 111 F N 3.495 123.469 119.950 0.041 0.000 2.361 111 F HA 0.429 3.943 4.527 -1.689 0.000 0.364 111 F C 0.344 176.130 175.800 -0.024 0.000 1.120 111 F CA -0.561 57.473 58.000 0.056 0.000 1.102 111 F CB 1.675 40.720 39.000 0.075 0.000 1.183 111 F HN 0.204 nan 8.300 nan 0.000 0.476 112 V N 5.332 125.305 119.914 0.099 0.000 2.267 112 V HA 0.201 3.308 4.120 -1.689 0.000 0.254 112 V C 0.761 176.879 176.094 0.041 0.000 1.144 112 V CA -0.736 61.580 62.300 0.026 0.000 0.992 112 V CB -0.204 31.601 31.823 -0.029 0.000 1.199 112 V HN 0.568 nan 8.190 nan 0.000 0.493 113 R N 3.263 123.786 120.500 0.037 0.000 2.561 113 R HA -0.006 3.321 4.340 -1.689 0.000 0.347 113 R C -0.233 176.058 176.300 -0.015 0.000 0.916 113 R CA 0.351 56.453 56.100 0.003 0.000 1.063 113 R CB 0.003 30.289 30.300 -0.023 0.000 0.916 113 R HN 0.620 nan 8.270 nan 0.000 0.410 114 D N 4.483 124.873 120.400 -0.017 0.000 2.425 114 D HA 0.204 3.831 4.640 -1.689 0.000 0.240 114 D C -1.854 174.430 176.300 -0.028 0.000 1.080 114 D CA -2.194 51.796 54.000 -0.017 0.000 0.836 114 D CB 2.060 42.856 40.800 -0.006 0.000 1.125 114 D HN 0.146 nan 8.370 nan 0.000 0.525 115 P HA -0.060 nan 4.420 nan 0.000 0.221 115 P C 0.609 177.901 177.300 -0.014 0.000 1.145 115 P CA 0.839 63.922 63.100 -0.028 0.000 0.795 115 P CB 0.518 32.204 31.700 -0.023 0.000 0.775 116 A N -1.151 121.669 122.820 -0.001 0.000 1.973 116 A HA 0.059 3.365 4.320 -1.689 0.000 0.210 116 A C 1.384 178.988 177.584 0.034 0.000 1.200 116 A CA 0.459 52.507 52.037 0.019 0.000 0.707 116 A CB -0.289 18.723 19.000 0.021 0.000 0.862 116 A HN 0.038 nan 8.150 nan 0.000 0.461 117 K N 1.105 121.517 120.400 0.021 0.000 2.356 117 K HA 0.469 3.776 4.320 -1.689 0.000 0.243 117 K C 0.326 176.922 176.600 -0.007 0.000 1.072 117 K CA -0.253 56.054 56.287 0.034 0.000 1.014 117 K CB 0.290 32.807 32.500 0.030 0.000 1.523 117 K HN 0.383 nan 8.250 nan 0.000 0.455 118 L N 3.010 124.203 121.223 -0.051 0.000 2.034 118 L HA 0.133 3.460 4.340 -1.689 0.000 0.203 118 L C -0.099 176.582 176.870 -0.316 0.000 1.074 118 L CA 1.031 55.703 54.840 -0.280 0.000 0.748 118 L CB 0.149 41.871 42.059 -0.562 0.000 0.905 118 L HN 0.418 nan 8.230 nan 0.000 0.439 119 F N 0.177 120.170 119.950 0.072 0.000 2.385 119 F HA 0.313 3.826 4.527 -1.689 0.000 0.336 119 F C 0.157 175.978 175.800 0.035 0.000 1.100 119 F CA -0.638 57.420 58.000 0.097 0.000 1.116 119 F CB 0.508 39.607 39.000 0.166 0.000 1.166 119 F HN -0.173 nan 8.300 nan 0.000 0.511 120 L N 3.873 125.195 121.223 0.165 0.000 2.260 120 L HA 0.492 3.818 4.340 -1.689 0.000 0.289 120 L C -0.436 176.257 176.870 -0.295 0.000 1.057 120 L CA -0.549 54.203 54.840 -0.147 0.000 0.811 120 L CB 0.841 42.773 42.059 -0.211 0.000 1.184 120 L HN 0.415 nan 8.230 nan 0.000 0.429 121 V N 1.724 121.422 119.914 -0.359 0.000 3.019 121 V HA 0.807 3.913 4.120 -1.689 0.000 0.317 121 V C 0.698 176.625 176.094 -0.280 0.000 1.094 121 V CA 0.087 62.279 62.300 -0.179 0.000 1.000 121 V CB 1.740 33.538 31.823 -0.041 0.000 1.060 121 V HN 0.947 nan 8.190 nan 0.000 0.443 122 G N 1.617 110.480 108.800 0.104 0.000 2.902 122 G HA2 -0.055 2.892 3.960 -1.689 0.000 0.215 122 G HA3 -0.055 2.892 3.960 -1.689 0.000 0.215 122 G C -0.555 174.635 174.900 0.484 0.000 0.976 122 G CA -0.374 44.940 45.100 0.357 0.000 0.794 122 G HN 0.438 nan 8.290 nan 0.000 0.557 123 L N 1.239 122.714 121.223 0.421 0.000 2.319 123 L HA 0.674 4.000 4.340 -1.689 0.000 0.267 123 L C -2.053 174.981 176.870 0.274 0.000 1.011 123 L CA -2.301 52.718 54.840 0.299 0.000 0.818 123 L CB 1.879 44.010 42.059 0.121 0.000 1.316 123 L HN -0.094 nan 8.230 nan 0.000 0.432 124 P HA 0.241 nan 4.420 nan 0.000 0.276 124 P C -1.176 176.320 177.300 0.326 0.000 1.252 124 P CA -0.486 62.788 63.100 0.290 0.000 0.802 124 P CB 0.837 32.842 31.700 0.509 0.000 1.035 125 L N 2.236 123.543 121.223 0.139 0.000 2.297 125 L HA 0.409 3.735 4.340 -1.689 0.000 0.277 125 L C -1.110 175.720 176.870 -0.067 0.000 1.040 125 L CA -0.463 54.449 54.840 0.119 0.000 0.867 125 L CB -0.419 41.711 42.059 0.119 0.000 1.244 125 L HN 0.256 nan 8.230 nan 0.000 0.433 126 F N 1.800 121.800 119.950 0.083 0.000 2.509 126 F HA 0.849 4.362 4.527 -1.690 0.000 0.334 126 F C 0.821 176.665 175.800 0.073 0.000 1.060 126 F CA -0.615 57.431 58.000 0.078 0.000 0.997 126 F CB 2.102 41.139 39.000 0.063 0.000 1.271 126 F HN 0.327 nan 8.300 nan 0.000 0.488 127 G N 1.335 110.304 108.800 0.282 0.000 2.658 127 G HA2 0.432 3.378 3.960 -1.689 0.000 0.301 127 G HA3 0.432 3.378 3.960 -1.689 0.000 0.301 127 G C -2.212 172.791 174.900 0.171 0.000 1.481 127 G CA -0.995 44.218 45.100 0.188 0.000 0.931 127 G HN 0.500 nan 8.290 nan 0.000 0.573 128 K N 0.913 121.391 120.400 0.129 0.000 2.144 128 K HA 0.430 3.737 4.320 -1.689 0.000 0.270 128 K C 0.494 177.146 176.600 0.086 0.000 1.005 128 K CA -0.580 55.769 56.287 0.103 0.000 0.932 128 K CB 1.114 33.658 32.500 0.074 0.000 1.021 128 K HN 0.551 nan 8.250 nan 0.000 0.462 129 E N 2.237 122.474 120.200 0.062 0.000 2.384 129 E HA -0.059 3.277 4.350 -1.689 0.000 0.266 129 E C -0.675 175.933 176.600 0.013 0.000 1.012 129 E CA 0.374 56.788 56.400 0.022 0.000 0.901 129 E CB 0.254 29.934 29.700 -0.033 0.000 0.967 129 E HN 0.684 nan 8.360 nan 0.000 0.435 130 D N 1.271 121.677 120.400 0.010 0.000 3.077 130 D HA -0.177 3.449 4.640 -1.689 0.000 0.212 130 D C -0.381 175.938 176.300 0.031 0.000 1.125 130 D CA 1.254 55.261 54.000 0.011 0.000 0.970 130 D CB -1.334 39.462 40.800 -0.005 0.000 1.110 130 D HN 0.297 nan 8.370 nan 0.000 0.419 131 S N -1.165 114.564 115.700 0.049 0.000 2.874 131 S HA 0.513 3.970 4.470 -1.689 0.000 0.318 131 S C -0.986 173.655 174.600 0.069 0.000 1.109 131 S CA -0.599 57.633 58.200 0.053 0.000 0.878 131 S CB 1.879 65.110 63.200 0.052 0.000 1.307 131 S HN -0.031 nan 8.310 nan 0.000 0.592 132 D N 0.645 121.083 120.400 0.064 0.000 2.385 132 D HA 0.705 4.332 4.640 -1.689 0.000 0.254 132 D C -0.901 175.444 176.300 0.075 0.000 1.053 132 D CA -0.196 53.844 54.000 0.068 0.000 0.992 132 D CB 1.626 42.457 40.800 0.053 0.000 1.145 132 D HN 0.644 nan 8.370 nan 0.000 0.523 133 A N 1.073 123.934 122.820 0.067 0.000 2.442 133 A HA 0.365 3.671 4.320 -1.689 0.000 0.284 133 A C -1.100 176.503 177.584 0.032 0.000 1.058 133 A CA -0.635 51.442 52.037 0.067 0.000 0.738 133 A CB 0.785 19.830 19.000 0.076 0.000 1.242 133 A HN 0.484 nan 8.150 nan 0.000 0.421 134 L N 4.159 125.401 121.223 0.031 0.000 2.278 134 L HA 0.375 3.701 4.340 -1.689 0.000 0.287 134 L C -0.599 176.245 176.870 -0.044 0.000 1.072 134 L CA -0.411 54.429 54.840 -0.000 0.000 0.819 134 L CB 1.165 43.231 42.059 0.013 0.000 1.176 134 L HN 0.470 nan 8.230 nan 0.000 0.435 135 V N 6.710 126.541 119.914 -0.137 0.000 2.287 135 V HA 0.149 3.255 4.120 -1.689 0.000 0.246 135 V C 0.928 176.821 176.094 -0.334 0.000 1.165 135 V CA -0.315 61.775 62.300 -0.350 0.000 1.088 135 V CB -0.149 31.374 31.823 -0.500 0.000 1.242 135 V HN 0.686 nan 8.190 nan 0.000 0.497 136 R N 3.573 123.988 120.500 -0.142 0.000 2.842 136 R HA 0.034 3.361 4.340 -1.689 0.000 0.260 136 R C 0.506 176.936 176.300 0.217 0.000 1.495 136 R CA 0.103 56.238 56.100 0.057 0.000 1.024 136 R CB -0.488 29.860 30.300 0.080 0.000 1.147 136 R HN 0.895 nan 8.270 nan 0.000 0.553 137 c N -0.043 118.635 118.600 0.130 0.000 2.955 137 c HA 0.362 3.918 4.570 -1.689 0.000 0.229 137 c C -2.114 172.219 174.090 0.406 0.000 1.842 137 c CA -2.717 53.790 56.329 0.297 0.000 1.539 137 c CB -0.177 42.406 42.510 0.122 0.000 2.869 137 c HN 0.399 nan 8.230 nan 0.000 0.503 138 P HA 0.147 nan 4.420 nan 0.000 0.266 138 P C -0.081 177.345 177.300 0.209 0.000 1.193 138 P CA 0.888 64.147 63.100 0.265 0.000 0.770 138 P CB 0.915 32.762 31.700 0.245 0.000 0.836 139 L N 0.451 121.735 121.223 0.101 0.000 2.375 139 L HA 0.581 3.908 4.340 -1.689 0.000 0.268 139 L C 1.400 178.399 176.870 0.215 0.000 1.058 139 L CA -0.686 54.150 54.840 -0.007 0.000 0.803 139 L CB 0.637 42.525 42.059 -0.286 0.000 1.212 139 L HN 0.352 nan 8.230 nan 0.000 0.451 140 T N -4.571 110.055 114.554 0.119 0.000 3.069 140 T HA 0.127 3.464 4.350 -1.689 0.000 0.252 140 T C 0.080 174.918 174.700 0.230 0.000 1.053 140 T CA 0.013 62.269 62.100 0.259 0.000 0.964 140 T CB -0.191 68.730 68.868 0.089 0.000 1.005 140 T HN 0.649 nan 8.240 nan 0.000 0.532 141 D N 1.846 122.219 120.400 -0.044 0.000 2.476 141 D HA 0.329 3.956 4.640 -1.689 0.000 0.251 141 D C -2.160 173.844 176.300 -0.494 0.000 1.291 141 D CA -2.338 51.500 54.000 -0.270 0.000 0.939 141 D CB 2.502 43.171 40.800 -0.218 0.000 1.221 141 D HN -0.071 nan 8.370 nan 0.000 0.567 142 P HA -0.019 nan 4.420 nan 0.000 0.240 142 P C 0.508 177.541 177.300 -0.445 0.000 1.190 142 P CA 0.225 62.850 63.100 -0.792 0.000 0.781 142 P CB 0.426 31.376 31.700 -1.250 0.000 0.931 143 Q N 1.368 120.945 119.800 -0.371 0.000 3.179 143 Q HA 0.264 3.591 4.340 -1.689 0.000 0.328 143 Q C -0.357 175.515 176.000 -0.214 0.000 1.336 143 Q CA -0.306 55.349 55.803 -0.247 0.000 0.939 143 Q CB -0.526 28.089 28.738 -0.205 0.000 1.658 143 Q HN 0.045 nan 8.270 nan 0.000 0.486 144 V N -2.119 117.664 119.914 -0.219 0.000 3.049 144 V HA 0.806 3.912 4.120 -1.689 0.000 0.309 144 V C -0.406 175.600 176.094 -0.147 0.000 1.148 144 V CA -0.845 61.338 62.300 -0.194 0.000 0.990 144 V CB 1.906 33.597 31.823 -0.220 0.000 1.039 144 V HN 0.308 nan 8.190 nan 0.000 0.430 145 S N 1.541 117.152 115.700 -0.149 0.000 2.718 145 S HA 0.598 4.054 4.470 -1.689 0.000 0.300 145 S C -0.050 174.504 174.600 -0.077 0.000 1.117 145 S CA -0.326 57.816 58.200 -0.096 0.000 1.002 145 S CB 1.407 64.542 63.200 -0.107 0.000 1.092 145 S HN 1.307 nan 8.310 nan 0.000 0.542 146 Q N -1.129 118.688 119.800 0.028 0.000 2.475 146 Q HA -0.232 3.094 4.340 -1.689 0.000 0.280 146 Q C -1.032 175.135 176.000 0.278 0.000 1.234 146 Q CA 0.558 56.448 55.803 0.145 0.000 0.873 146 Q CB -2.097 26.692 28.738 0.085 0.000 1.256 146 Q HN 0.794 nan 8.270 nan 0.000 0.475 147 Y N 1.637 122.011 120.300 0.123 0.000 2.674 147 Y HA 0.245 3.782 4.550 -1.689 0.000 0.354 147 Y C 0.514 176.551 175.900 0.227 0.000 1.089 147 Y CA 0.461 58.665 58.100 0.174 0.000 1.444 147 Y CB 0.032 38.565 38.460 0.121 0.000 1.187 147 Y HN 0.261 nan 8.280 nan 0.000 0.523 148 S N 5.156 120.859 115.700 0.004 0.000 2.794 148 S HA 0.682 4.138 4.470 -1.689 0.000 0.299 148 S C -1.295 173.000 174.600 -0.509 0.000 1.179 148 S CA -1.223 56.886 58.200 -0.151 0.000 0.838 148 S CB 1.481 64.810 63.200 0.214 0.000 1.206 148 S HN 0.521 nan 8.310 nan 0.000 0.523 149 L N 0.965 121.556 121.223 -1.054 0.000 2.334 149 L HA 0.699 4.025 4.340 -1.689 0.000 0.275 149 L C -1.172 175.404 176.870 -0.491 0.000 1.036 149 L CA -0.911 53.416 54.840 -0.856 0.000 0.807 149 L CB 1.618 42.974 42.059 -1.171 0.000 1.231 149 L HN 0.646 nan 8.230 nan 0.000 0.438 150 I N 1.607 121.990 120.570 -0.311 0.000 2.913 150 I HA 0.259 3.415 4.170 -1.689 0.000 0.302 150 I C -0.549 175.454 176.117 -0.190 0.000 1.246 150 I CA -0.969 60.205 61.300 -0.209 0.000 1.010 150 I CB 2.106 40.003 38.000 -0.172 0.000 1.259 150 I HN 0.566 nan 8.210 nan 0.000 0.434 151 E N 3.998 124.102 120.200 -0.159 0.000 2.415 151 E HA 0.026 3.362 4.350 -1.689 0.000 0.263 151 E C 1.142 177.654 176.600 -0.147 0.000 0.995 151 E CA 0.387 56.705 56.400 -0.136 0.000 0.915 151 E CB 0.520 30.154 29.700 -0.110 0.000 0.951 151 E HN 0.705 nan 8.360 nan 0.000 0.449 152 c N 3.444 121.970 118.600 -0.124 0.000 2.422 152 c HA 0.022 3.579 4.570 -1.689 0.000 0.286 152 c C 0.695 174.701 174.090 -0.140 0.000 1.412 152 c CA 0.481 56.733 56.329 -0.127 0.000 1.786 152 c CB -0.452 42.005 42.510 -0.088 0.000 1.835 152 c HN 0.665 nan 8.230 nan 0.000 0.533 153 D N -0.074 120.251 120.400 -0.125 0.000 2.538 153 D HA 0.264 3.890 4.640 -1.689 0.000 0.231 153 D C 1.715 177.941 176.300 -0.123 0.000 1.229 153 D CA 0.929 54.859 54.000 -0.115 0.000 0.828 153 D CB 0.422 41.172 40.800 -0.084 0.000 1.035 153 D HN 0.690 nan 8.370 nan 0.000 0.495 154 G N 1.572 110.280 108.800 -0.154 0.000 2.162 154 G HA2 -0.334 2.613 3.960 -1.689 0.000 0.260 154 G HA3 -0.334 2.613 3.960 -1.689 0.000 0.260 154 G C 0.594 175.428 174.900 -0.110 0.000 0.976 154 G CA 0.458 45.469 45.100 -0.149 0.000 0.655 154 G HN 0.320 nan 8.290 nan 0.000 0.533 155 K N 0.511 120.855 120.400 -0.093 0.000 2.318 155 K HA 0.569 3.875 4.320 -1.689 0.000 0.243 155 K C 1.103 177.664 176.600 -0.066 0.000 1.047 155 K CA 0.129 56.374 56.287 -0.069 0.000 0.937 155 K CB 0.318 32.785 32.500 -0.056 0.000 1.225 155 K HN 0.440 nan 8.250 nan 0.000 0.506 156 S N 0.348 116.020 115.700 -0.046 0.000 2.562 156 S HA 0.315 3.771 4.470 -1.689 0.000 0.275 156 S C -0.209 174.372 174.600 -0.032 0.000 1.281 156 S CA -0.921 57.257 58.200 -0.036 0.000 1.045 156 S CB 0.442 63.630 63.200 -0.021 0.000 0.962 156 S HN 0.250 nan 8.310 nan 0.000 0.503 157 L N 2.418 123.623 121.223 -0.029 0.000 2.439 157 L HA 0.494 3.821 4.340 -1.689 0.000 0.261 157 L C -1.993 174.876 176.870 -0.001 0.000 1.153 157 L CA -1.828 52.993 54.840 -0.032 0.000 0.808 157 L CB -0.707 41.334 42.059 -0.030 0.000 1.126 157 L HN 0.546 nan 8.230 nan 0.000 0.460 158 P HA 0.047 nan 4.420 nan 0.000 0.266 158 P C 0.699 178.043 177.300 0.072 0.000 1.193 158 P CA 0.051 63.199 63.100 0.080 0.000 0.770 158 P CB 0.318 32.139 31.700 0.201 0.000 0.836 159 T N -1.106 113.493 114.554 0.074 0.000 2.665 159 T HA -0.236 3.100 4.350 -1.689 0.000 0.268 159 T C 0.822 175.560 174.700 0.064 0.000 1.035 159 T CA 1.773 63.906 62.100 0.054 0.000 1.151 159 T CB -0.872 68.022 68.868 0.042 0.000 0.862 159 T HN 0.498 nan 8.240 nan 0.000 0.438 160 D N 0.910 121.374 120.400 0.105 0.000 2.370 160 D HA 0.183 3.810 4.640 -1.689 0.000 0.230 160 D C 0.282 176.684 176.300 0.170 0.000 1.143 160 D CA -0.416 53.653 54.000 0.115 0.000 0.834 160 D CB -0.417 40.448 40.800 0.108 0.000 0.944 160 D HN 0.317 nan 8.370 nan 0.000 0.504 161 L N 1.337 122.629 121.223 0.116 0.000 2.281 161 L HA 0.364 3.691 4.340 -1.689 0.000 0.285 161 L C -0.881 176.008 176.870 0.031 0.000 1.074 161 L CA 0.337 55.189 54.840 0.019 0.000 0.817 161 L CB 0.742 42.702 42.059 -0.164 0.000 1.168 161 L HN -0.070 nan 8.230 nan 0.000 0.434 162 T N 6.593 121.168 114.554 0.035 0.000 2.792 162 T HA 0.569 3.905 4.350 -1.689 0.000 0.280 162 T C -0.497 174.224 174.700 0.034 0.000 0.990 162 T CA -0.244 61.841 62.100 -0.026 0.000 0.960 162 T CB 1.022 69.869 68.868 -0.035 0.000 0.939 162 T HN 0.435 nan 8.240 nan 0.000 0.439 163 F N 0.542 120.457 119.950 -0.058 0.000 2.577 163 F HA 0.895 4.408 4.527 -1.690 0.000 0.318 163 F C -1.294 174.476 175.800 -0.051 0.000 1.065 163 F CA -1.547 56.411 58.000 -0.069 0.000 0.929 163 F CB 1.198 40.133 39.000 -0.110 0.000 1.237 163 F HN 0.228 nan 8.300 nan 0.000 0.468 164 V N 2.743 122.765 119.914 0.179 0.000 2.380 164 V HA 0.417 3.523 4.120 -1.689 0.000 0.286 164 V C -2.448 173.740 176.094 0.156 0.000 1.015 164 V CA -1.805 60.555 62.300 0.100 0.000 0.834 164 V CB 1.283 33.135 31.823 0.048 0.000 1.009 164 V HN 0.638 nan 8.190 nan 0.000 0.428 165 P HA 0.235 nan 4.420 nan 0.000 0.272 165 P C -0.463 176.986 177.300 0.250 0.000 1.223 165 P CA -0.096 63.116 63.100 0.188 0.000 0.784 165 P CB 0.462 32.299 31.700 0.228 0.000 0.923 166 N N 2.579 121.503 118.700 0.373 0.000 2.747 166 N HA 0.167 3.894 4.740 -1.689 0.000 0.262 166 N C -2.442 173.211 175.510 0.239 0.000 1.261 166 N CA -1.751 51.443 53.050 0.240 0.000 0.809 166 N CB 1.006 39.578 38.487 0.142 0.000 1.450 166 N HN -0.010 nan 8.380 nan 0.000 0.560 167 P HA -0.102 nan 4.420 nan 0.000 0.219 167 P C 0.457 177.764 177.300 0.012 0.000 1.144 167 P CA 1.409 64.480 63.100 -0.048 0.000 0.806 167 P CB 0.401 32.061 31.700 -0.067 0.000 0.771 168 K N -2.316 118.051 120.400 -0.055 0.000 2.367 168 K HA 0.296 3.602 4.320 -1.689 0.000 0.194 168 K C 1.476 178.106 176.600 0.051 0.000 1.027 168 K CA 0.634 56.831 56.287 -0.151 0.000 1.075 168 K CB 0.373 32.669 32.500 -0.340 0.000 0.845 168 K HN 0.072 nan 8.250 nan 0.000 0.529 169 A N 0.320 123.194 122.820 0.090 0.000 1.817 169 A HA 0.518 3.825 4.320 -1.689 0.000 0.204 169 A C 0.737 178.402 177.584 0.135 0.000 1.741 169 A CA 0.634 52.730 52.037 0.100 0.000 1.196 169 A CB 0.837 19.876 19.000 0.064 0.000 1.211 169 A HN 0.282 nan 8.150 nan 0.000 0.450 170 G N -0.978 107.932 108.800 0.184 0.000 2.302 170 G HA2 0.289 3.235 3.960 -1.689 0.000 0.264 170 G HA3 0.289 3.235 3.960 -1.689 0.000 0.264 170 G C -1.538 173.453 174.900 0.152 0.000 1.335 170 G CA -0.348 44.875 45.100 0.205 0.000 0.982 170 G HN 0.510 nan 8.290 nan 0.000 0.473 171 I N 1.371 121.929 120.570 -0.019 0.000 2.378 171 I HA 0.432 3.588 4.170 -1.689 0.000 0.291 171 I C -0.012 176.074 176.117 -0.052 0.000 0.992 171 I CA -0.580 60.670 61.300 -0.084 0.000 1.154 171 I CB 2.027 39.839 38.000 -0.313 0.000 1.315 171 I HN 0.376 nan 8.210 nan 0.000 0.448 172 T N 6.825 121.395 114.554 0.027 0.000 2.767 172 T HA 0.485 3.822 4.350 -1.689 0.000 0.288 172 T C 0.192 174.928 174.700 0.059 0.000 0.963 172 T CA -0.345 61.775 62.100 0.032 0.000 1.019 172 T CB 0.890 69.786 68.868 0.047 0.000 0.923 172 T HN 0.274 nan 8.240 nan 0.000 0.468 173 I N 3.958 124.549 120.570 0.034 0.000 2.371 173 I HA 0.224 3.380 4.170 -1.689 0.000 0.290 173 I C 0.657 176.814 176.117 0.068 0.000 1.028 173 I CA -0.706 60.622 61.300 0.046 0.000 1.345 173 I CB 0.670 38.666 38.000 -0.008 0.000 1.407 173 I HN 0.265 nan 8.210 nan 0.000 0.501 174 K N 5.429 125.875 120.400 0.076 0.000 2.118 174 K HA 0.211 3.517 4.320 -1.689 0.000 0.267 174 K C -0.039 176.627 176.600 0.111 0.000 0.991 174 K CA -0.549 55.782 56.287 0.074 0.000 0.916 174 K CB 0.652 33.180 32.500 0.047 0.000 1.041 174 K HN 0.505 nan 8.250 nan 0.000 0.455 175 N N 0.423 119.181 118.700 0.097 0.000 2.637 175 N HA -0.189 3.537 4.740 -1.689 0.000 0.287 175 N C -0.547 175.067 175.510 0.173 0.000 1.130 175 N CA 0.387 53.499 53.050 0.103 0.000 0.764 175 N CB -1.041 37.492 38.487 0.077 0.000 0.935 175 N HN 0.236 nan 8.380 nan 0.000 0.558 176 V N 1.707 121.726 119.914 0.174 0.000 2.585 176 V HA 0.011 3.117 4.120 -1.689 0.000 0.296 176 V C 1.078 177.196 176.094 0.040 0.000 1.035 176 V CA 0.447 62.895 62.300 0.246 0.000 1.084 176 V CB 0.754 32.702 31.823 0.210 0.000 0.953 176 V HN 0.276 nan 8.190 nan 0.000 0.483 177 K N 4.046 124.316 120.400 -0.217 0.000 2.238 177 K HA 0.531 3.837 4.320 -1.689 0.000 0.239 177 K C 0.850 177.260 176.600 -0.317 0.000 0.987 177 K CA -0.960 55.079 56.287 -0.415 0.000 0.857 177 K CB 1.800 33.870 32.500 -0.718 0.000 1.154 177 K HN 0.351 nan 8.250 nan 0.000 0.439 178 R N 0.375 120.696 120.500 -0.298 0.000 2.152 178 R HA -0.108 3.218 4.340 -1.689 0.000 0.232 178 R C 1.706 177.992 176.300 -0.024 0.000 1.117 178 R CA 1.351 57.299 56.100 -0.253 0.000 0.981 178 R CB -0.273 29.608 30.300 -0.699 0.000 0.870 178 R HN 0.658 nan 8.270 nan 0.000 0.451 179 A N 0.161 122.881 122.820 -0.167 0.000 2.209 179 A HA -0.101 3.205 4.320 -1.689 0.000 0.212 179 A C 0.893 178.560 177.584 0.138 0.000 1.158 179 A CA 0.800 52.814 52.037 -0.039 0.000 0.742 179 A CB -0.216 18.712 19.000 -0.120 0.000 0.790 179 A HN 0.251 nan 8.150 nan 0.000 0.472 180 Y N -1.289 119.075 120.300 0.108 0.000 2.478 180 Y HA 0.140 3.676 4.550 -1.689 0.000 0.261 180 Y C 0.981 176.949 175.900 0.113 0.000 1.127 180 Y CA -1.032 57.119 58.100 0.084 0.000 1.288 180 Y CB -1.171 37.327 38.460 0.063 0.000 1.084 180 Y HN 0.514 nan 8.280 nan 0.000 0.530 181 H N 1.970 121.186 119.070 0.243 0.000 3.167 181 H HA 0.050 3.593 4.556 -1.689 0.000 0.306 181 H C 1.067 176.449 175.328 0.090 0.000 0.965 181 H CA 0.641 56.791 56.048 0.169 0.000 1.408 181 H CB 0.157 30.048 29.762 0.214 0.000 1.406 181 H HN 0.252 nan 8.280 nan 0.000 0.576 182 R N 1.624 121.813 120.500 -0.518 0.000 3.776 182 R HA -0.189 3.137 4.340 -1.689 0.000 0.312 182 R C -0.959 175.243 176.300 -0.163 0.000 1.181 182 R CA 0.543 56.398 56.100 -0.409 0.000 0.836 182 R CB -1.482 28.555 30.300 -0.438 0.000 1.324 182 R HN 0.501 nan 8.270 nan 0.000 0.501 183 L N 1.415 122.587 121.223 -0.085 0.000 2.319 183 L HA 0.350 3.676 4.340 -1.689 0.000 0.280 183 L C 0.360 177.186 176.870 -0.073 0.000 1.099 183 L CA -0.159 54.647 54.840 -0.056 0.000 0.828 183 L CB 0.887 42.927 42.059 -0.032 0.000 1.150 183 L HN 0.309 nan 8.230 nan 0.000 0.442 184 c N 5.916 124.473 118.600 -0.071 0.000 2.329 184 c HA 0.887 4.443 4.570 -1.689 0.000 0.329 184 c C 0.168 174.222 174.090 -0.061 0.000 1.275 184 c CA -0.600 55.695 56.329 -0.057 0.000 1.726 184 c CB 0.024 42.495 42.510 -0.064 0.000 2.291 184 c HN 0.852 nan 8.230 nan 0.000 0.514 185 V N 1.953 121.849 119.914 -0.030 0.000 3.074 185 V HA 0.794 3.900 4.120 -1.689 0.000 0.314 185 V C -0.555 175.533 176.094 -0.009 0.000 1.117 185 V CA -0.929 61.327 62.300 -0.075 0.000 1.014 185 V CB 1.668 33.401 31.823 -0.151 0.000 1.057 185 V HN 1.020 nan 8.190 nan 0.000 0.438 186 R N 0.289 120.734 120.500 -0.091 0.000 2.686 186 R HA 0.681 4.007 4.340 -1.689 0.000 0.283 186 R C -1.530 174.658 176.300 -0.187 0.000 0.978 186 R CA -0.474 55.584 56.100 -0.070 0.000 0.897 186 R CB 2.104 32.348 30.300 -0.093 0.000 1.192 186 R HN 0.885 nan 8.270 nan 0.000 0.457 187 c N 2.042 120.472 118.600 -0.283 0.000 2.452 187 c HA 0.760 4.316 4.570 -1.689 0.000 0.379 187 c C 0.498 174.392 174.090 -0.327 0.000 1.275 187 c CA -0.267 55.850 56.329 -0.354 0.000 2.056 187 c CB 0.501 42.815 42.510 -0.327 0.000 2.506 187 c HN 0.811 nan 8.230 nan 0.000 0.560 188 A N 2.250 125.099 122.820 0.047 0.000 2.413 188 A HA 1.007 4.313 4.320 -1.689 0.000 0.307 188 A C -0.732 177.239 177.584 0.645 0.000 1.087 188 A CA -0.315 51.952 52.037 0.383 0.000 0.750 188 A CB 1.336 20.586 19.000 0.416 0.000 1.296 188 A HN 1.627 nan 8.150 nan 0.000 0.423 189 A N 0.565 123.769 122.820 0.641 0.000 2.577 189 A HA 0.626 3.932 4.320 -1.689 0.000 0.297 189 A C -0.989 176.470 177.584 -0.207 0.000 1.060 189 A CA -0.371 51.829 52.037 0.273 0.000 0.697 189 A CB 1.040 20.221 19.000 0.302 0.000 1.281 189 A HN 0.966 nan 8.150 nan 0.000 0.402 190 Q N 1.683 121.092 119.800 -0.653 0.000 2.296 190 Q HA 0.443 3.770 4.340 -1.689 0.000 0.257 190 Q C -0.438 175.309 176.000 -0.421 0.000 0.942 190 Q CA -0.447 54.841 55.803 -0.859 0.000 0.939 190 Q CB 0.722 28.773 28.738 -1.146 0.000 1.198 190 Q HN 0.594 nan 8.270 nan 0.000 0.429 191 R N 4.537 124.849 120.500 -0.313 0.000 2.312 191 R HA 0.125 3.451 4.340 -1.689 0.000 0.310 191 R C -1.092 175.106 176.300 -0.170 0.000 1.064 191 R CA 0.012 55.986 56.100 -0.210 0.000 0.983 191 R CB 0.302 30.503 30.300 -0.165 0.000 1.139 191 R HN 0.892 nan 8.270 nan 0.000 0.536 192 D N 3.291 123.595 120.400 -0.161 0.000 2.746 192 D HA -0.186 3.440 4.640 -1.689 0.000 0.236 192 D C 0.785 177.017 176.300 -0.113 0.000 1.129 192 D CA 1.589 55.518 54.000 -0.119 0.000 0.691 192 D CB -0.944 39.802 40.800 -0.090 0.000 1.077 192 D HN 1.005 nan 8.370 nan 0.000 0.432 193 G N -1.203 107.503 108.800 -0.157 0.000 2.358 193 G HA2 -0.318 2.628 3.960 -1.689 0.000 0.224 193 G HA3 -0.318 2.628 3.960 -1.689 0.000 0.224 193 G C 0.523 175.334 174.900 -0.147 0.000 1.073 193 G CA 0.937 45.959 45.100 -0.131 0.000 0.635 193 G HN 1.074 nan 8.290 nan 0.000 0.509 194 T N -1.401 113.080 114.554 -0.123 0.000 2.910 194 T HA 0.512 3.849 4.350 -1.689 0.000 0.293 194 T C -0.082 174.537 174.700 -0.136 0.000 1.015 194 T CA -0.207 61.860 62.100 -0.055 0.000 1.094 194 T CB 1.511 70.374 68.868 -0.009 0.000 0.968 194 T HN 0.395 nan 8.240 nan 0.000 0.521 195 W N 1.738 123.016 121.300 -0.037 0.000 2.376 195 W HA 0.639 4.285 4.660 -1.689 0.000 0.322 195 W C -0.391 176.012 176.519 -0.195 0.000 1.160 195 W CA -0.946 56.338 57.345 -0.102 0.000 1.218 195 W CB 1.089 30.487 29.460 -0.103 0.000 1.205 195 W HN 0.499 nan 8.180 nan 0.000 0.559 196 L N 4.437 125.694 121.223 0.057 0.000 2.408 196 L HA 0.429 3.755 4.340 -1.689 0.000 0.268 196 L C -0.303 176.582 176.870 0.026 0.000 0.986 196 L CA -1.101 53.765 54.840 0.043 0.000 0.820 196 L CB 1.726 43.888 42.059 0.172 0.000 1.303 196 L HN 0.372 nan 8.230 nan 0.000 0.411 197 H N 0.503 119.746 119.070 0.288 0.000 2.616 197 H HA 0.509 4.052 4.556 -1.689 0.000 0.353 197 H C -0.295 174.944 175.328 -0.149 0.000 1.170 197 H CA -0.603 55.457 56.048 0.019 0.000 1.212 197 H CB 2.258 32.018 29.762 -0.004 0.000 1.653 197 H HN 0.639 nan 8.280 nan 0.000 0.537 198 S N 0.817 116.271 115.700 -0.410 0.000 2.719 198 S HA 0.226 3.682 4.470 -1.689 0.000 0.285 198 S C -0.001 174.572 174.600 -0.046 0.000 1.137 198 S CA -0.876 57.144 58.200 -0.300 0.000 1.012 198 S CB 1.168 64.067 63.200 -0.502 0.000 1.134 198 S HN 0.464 nan 8.310 nan 0.000 0.544 199 D N 0.761 121.152 120.400 -0.015 0.000 2.384 199 D HA 0.244 3.871 4.640 -1.689 0.000 0.244 199 D C -0.159 176.070 176.300 -0.117 0.000 1.251 199 D CA 0.039 53.986 54.000 -0.089 0.000 0.961 199 D CB 0.285 40.986 40.800 -0.165 0.000 1.116 199 D HN 0.478 nan 8.370 nan 0.000 0.484 200 K N 0.264 120.571 120.400 -0.156 0.000 2.368 200 K HA 0.207 3.513 4.320 -1.689 0.000 0.282 200 K C -0.604 175.860 176.600 -0.228 0.000 1.035 200 K CA 0.126 56.342 56.287 -0.119 0.000 0.973 200 K CB 0.397 32.834 32.500 -0.104 0.000 0.957 200 K HN 0.194 nan 8.250 nan 0.000 0.474 201 F N 1.303 121.204 119.950 -0.083 0.000 2.382 201 F HA 0.174 3.687 4.527 -1.690 0.000 0.361 201 F C 0.192 175.933 175.800 -0.098 0.000 1.109 201 F CA -0.605 57.352 58.000 -0.073 0.000 1.031 201 F CB 1.856 40.813 39.000 -0.071 0.000 1.234 201 F HN 0.309 nan 8.300 nan 0.000 0.445 202 T N 5.498 120.062 114.554 0.016 0.000 2.753 202 T HA 0.288 3.624 4.350 -1.689 0.000 0.297 202 T C -0.389 174.256 174.700 -0.092 0.000 0.981 202 T CA -0.411 61.655 62.100 -0.057 0.000 0.956 202 T CB 0.437 69.240 68.868 -0.108 0.000 0.936 202 T HN 0.348 nan 8.240 nan 0.000 0.463 203 L N 4.694 125.869 121.223 -0.079 0.000 2.455 203 L HA 0.343 3.670 4.340 -1.689 0.000 0.272 203 L C -0.280 176.504 176.870 -0.143 0.000 1.174 203 L CA 0.436 55.224 54.840 -0.087 0.000 0.869 203 L CB 0.092 42.139 42.059 -0.021 0.000 1.130 203 L HN 0.273 nan 8.230 nan 0.000 0.474 204 K N 5.881 126.158 120.400 -0.204 0.000 2.413 204 K HA 0.489 3.795 4.320 -1.689 0.000 0.257 204 K C -1.083 175.556 176.600 0.065 0.000 0.946 204 K CA -0.571 55.636 56.287 -0.132 0.000 0.823 204 K CB 1.800 33.990 32.500 -0.516 0.000 1.109 204 K HN 0.552 nan 8.250 nan 0.000 0.427 205 V N 0.682 120.770 119.914 0.291 0.000 2.483 205 V HA 0.558 3.664 4.120 -1.689 0.000 0.295 205 V C -0.097 176.130 176.094 0.222 0.000 1.035 205 V CA -0.997 61.458 62.300 0.259 0.000 0.896 205 V CB 1.367 33.376 31.823 0.309 0.000 0.986 205 V HN 0.611 nan 8.190 nan 0.000 0.447 206 R N 3.806 124.428 120.500 0.205 0.000 2.298 206 R HA 0.306 3.632 4.340 -1.689 0.000 0.310 206 R C -0.106 176.293 176.300 0.166 0.000 1.068 206 R CA -0.373 55.829 56.100 0.169 0.000 0.957 206 R CB 0.751 31.135 30.300 0.139 0.000 1.003 206 R HN 0.895 nan 8.270 nan 0.000 0.454 207 E N 2.805 123.126 120.200 0.202 0.000 2.220 207 E HA 0.118 3.455 4.350 -1.689 0.000 0.272 207 E C -0.659 175.967 176.600 0.043 0.000 1.099 207 E CA -0.281 56.215 56.400 0.160 0.000 0.907 207 E CB 0.930 30.816 29.700 0.309 0.000 1.022 207 E HN 0.520 nan 8.360 nan 0.000 0.428 208 A N 4.970 127.780 122.820 -0.016 0.000 2.396 208 A HA 0.232 3.538 4.320 -1.689 0.000 0.279 208 A C 0.049 177.596 177.584 -0.062 0.000 1.165 208 A CA -0.686 51.337 52.037 -0.025 0.000 0.824 208 A CB -0.189 18.791 19.000 -0.034 0.000 1.100 208 A HN 0.682 nan 8.150 nan 0.000 0.516 209 I N 3.002 123.550 120.570 -0.037 0.000 2.452 209 I HA 0.256 3.412 4.170 -1.689 0.000 0.287 209 I C 0.811 176.848 176.117 -0.133 0.000 1.079 209 I CA 0.198 61.455 61.300 -0.071 0.000 1.387 209 I CB 0.408 38.400 38.000 -0.013 0.000 1.404 209 I HN 0.656 nan 8.210 nan 0.000 0.522 210 K N 6.783 126.985 120.400 -0.329 0.000 3.165 210 K HA 0.774 4.080 4.320 -1.689 0.000 0.206 210 K C -0.923 174.915 176.600 -1.271 0.000 1.123 210 K CA -0.494 55.381 56.287 -0.686 0.000 0.978 210 K CB 0.369 32.643 32.500 -0.377 0.000 0.749 210 K HN 0.529 nan 8.250 nan 0.000 0.454 211 A N 0.736 122.940 122.820 -1.025 0.000 2.612 211 A HA 0.625 3.931 4.320 -1.689 0.000 0.293 211 A C -1.433 176.061 177.584 -0.150 0.000 1.075 211 A CA -0.873 50.761 52.037 -0.672 0.000 0.680 211 A CB 0.790 19.593 19.000 -0.329 0.000 1.279 211 A HN 0.230 nan 8.150 nan 0.000 0.411 212 I N 1.740 122.350 120.570 0.066 0.000 2.519 212 I HA 0.377 3.533 4.170 -1.689 0.000 0.287 212 I C -1.943 174.196 176.117 0.037 0.000 1.047 212 I CA -1.411 59.972 61.300 0.140 0.000 1.381 212 I CB 0.470 38.560 38.000 0.149 0.000 1.417 212 I HN 0.391 nan 8.210 nan 0.000 0.540 213 P HA 0.132 nan 4.420 nan 0.000 0.271 213 P C -1.061 176.230 177.300 -0.015 0.000 1.233 213 P CA -0.226 62.869 63.100 -0.009 0.000 0.789 213 P CB 0.457 32.131 31.700 -0.043 0.000 0.951 214 V N 2.025 121.930 119.914 -0.015 0.000 2.378 214 V HA 0.299 3.405 4.120 -1.689 0.000 0.288 214 V C 0.026 176.102 176.094 -0.031 0.000 1.016 214 V CA -0.467 61.823 62.300 -0.016 0.000 0.840 214 V CB 1.728 33.547 31.823 -0.007 0.000 0.994 214 V HN 0.204 nan 8.190 nan 0.000 0.431 215 V N 3.909 123.802 119.914 -0.036 0.000 2.715 215 V HA 0.884 3.991 4.120 -1.689 0.000 0.310 215 V C -0.053 176.025 176.094 -0.028 0.000 1.054 215 V CA -0.419 61.850 62.300 -0.052 0.000 0.928 215 V CB 2.158 33.934 31.823 -0.078 0.000 1.007 215 V HN 1.006 nan 8.190 nan 0.000 0.437 216 S N 2.094 117.777 115.700 -0.027 0.000 2.543 216 S HA 0.831 4.287 4.470 -1.689 0.000 0.271 216 S C -1.409 173.201 174.600 0.017 0.000 1.148 216 S CA -0.685 57.514 58.200 -0.001 0.000 0.914 216 S CB 1.760 64.959 63.200 -0.002 0.000 1.096 216 S HN 0.552 nan 8.310 nan 0.000 0.471 217 V N 3.502 123.444 119.914 0.047 0.000 2.638 217 V HA 0.447 3.553 4.120 -1.689 0.000 0.306 217 V C -1.592 174.539 176.094 0.061 0.000 1.052 217 V CA -1.616 60.734 62.300 0.083 0.000 0.885 217 V CB 1.252 33.172 31.823 0.160 0.000 0.999 217 V HN 0.816 nan 8.190 nan 0.000 0.424 218 P HA -0.101 nan 4.420 nan 0.000 0.211 218 P C 0.218 177.529 177.300 0.018 0.000 1.181 218 P CA 1.202 64.311 63.100 0.014 0.000 0.929 218 P CB 0.276 31.970 31.700 -0.011 0.000 0.789 219 E N -1.402 118.805 120.200 0.012 0.000 2.248 219 E HA 0.206 3.543 4.350 -1.689 0.000 0.272 219 E C 0.502 177.155 176.600 0.089 0.000 1.008 219 E CA -0.132 56.285 56.400 0.027 0.000 0.856 219 E CB 1.019 30.698 29.700 -0.034 0.000 1.120 219 E HN 0.002 nan 8.360 nan 0.000 0.397 220 T N -0.054 114.559 114.554 0.098 0.000 3.031 220 T HA 0.005 3.342 4.350 -1.689 0.000 0.254 220 T C 0.328 175.121 174.700 0.155 0.000 1.060 220 T CA 0.276 62.447 62.100 0.118 0.000 1.135 220 T CB 0.200 69.120 68.868 0.086 0.000 0.896 220 T HN 0.542 nan 8.240 nan 0.000 0.472 221 S N 2.061 117.862 115.700 0.168 0.000 2.548 221 S HA 0.560 4.016 4.470 -1.689 0.000 0.278 221 S C -1.425 173.320 174.600 0.241 0.000 1.150 221 S CA -1.119 57.196 58.200 0.191 0.000 0.907 221 S CB 1.977 65.243 63.200 0.109 0.000 1.108 221 S HN 0.542 nan 8.310 nan 0.000 0.459 222 H N 1.453 120.552 119.070 0.049 0.000 3.064 222 H HA 0.799 4.322 4.556 -1.722 0.000 0.352 222 H C -1.584 173.744 175.328 0.001 0.000 1.260 222 H CA -1.107 54.959 56.048 0.031 0.000 1.160 222 H CB 1.055 30.846 29.762 0.048 0.000 1.879 222 H HN 1.073 nan 8.280 nan 0.000 0.544 223 L N 0.266 121.428 121.223 -0.102 0.000 2.465 223 L HA 0.824 4.150 4.340 -1.689 0.000 0.257 223 L C -1.743 175.074 176.870 -0.087 0.000 0.988 223 L CA -1.018 53.712 54.840 -0.183 0.000 0.827 223 L CB 2.599 44.584 42.059 -0.124 0.000 1.397 223 L HN 0.531 nan 8.230 nan 0.000 0.410 224 L N 0.419 121.572 121.223 -0.117 0.000 2.397 224 L HA 0.625 3.951 4.340 -1.689 0.000 0.251 224 L C -0.546 176.281 176.870 -0.071 0.000 1.064 224 L CA -1.087 53.717 54.840 -0.059 0.000 0.859 224 L CB 2.340 44.384 42.059 -0.024 0.000 1.468 224 L HN 0.584 nan 8.230 nan 0.000 0.411 225 K N 1.170 121.545 120.400 -0.043 0.000 2.090 225 K HA 0.269 3.575 4.320 -1.689 0.000 0.250 225 K C -0.649 175.925 176.600 -0.043 0.000 1.004 225 K CA -0.538 55.724 56.287 -0.041 0.000 0.919 225 K CB 1.107 33.592 32.500 -0.024 0.000 1.045 225 K HN 0.507 nan 8.250 nan 0.000 0.471 226 K N -0.778 119.599 120.400 -0.039 0.000 2.414 226 K HA 0.202 3.508 4.320 -1.689 0.000 0.272 226 K C 0.834 177.422 176.600 -0.020 0.000 0.993 226 K CA 0.480 56.746 56.287 -0.034 0.000 0.964 226 K CB 0.184 32.667 32.500 -0.029 0.000 0.925 226 K HN 0.671 nan 8.250 nan 0.000 0.487 227 G N 1.873 110.665 108.800 -0.014 0.000 2.399 227 G HA2 -0.258 2.688 3.960 -1.689 0.000 0.216 227 G HA3 -0.258 2.688 3.960 -1.689 0.000 0.216 227 G C -0.689 174.215 174.900 0.007 0.000 1.096 227 G CA 0.188 45.286 45.100 -0.002 0.000 0.650 227 G HN 0.750 nan 8.290 nan 0.000 0.512 228 D N 2.449 122.852 120.400 0.006 0.000 2.390 228 D HA 0.486 4.112 4.640 -1.689 0.000 0.249 228 D C 0.998 177.328 176.300 0.049 0.000 1.144 228 D CA 1.001 55.014 54.000 0.022 0.000 0.880 228 D CB 1.148 41.960 40.800 0.020 0.000 1.182 228 D HN 0.522 nan 8.370 nan 0.000 0.451 229 T N 0.002 114.597 114.554 0.068 0.000 2.909 229 T HA 0.547 3.884 4.350 -1.689 0.000 0.289 229 T C -0.173 174.642 174.700 0.192 0.000 1.005 229 T CA -0.919 61.250 62.100 0.115 0.000 1.084 229 T CB 0.357 69.259 68.868 0.056 0.000 0.975 229 T HN 0.377 nan 8.240 nan 0.000 0.509 230 F N 0.117 120.035 119.950 -0.053 0.000 2.577 230 F HA 0.805 4.282 4.527 -1.750 0.000 0.318 230 F C -0.647 175.100 175.800 -0.088 0.000 1.065 230 F CA -1.041 56.938 58.000 -0.036 0.000 0.929 230 F CB 2.155 41.162 39.000 0.011 0.000 1.237 230 F HN 0.806 nan 8.300 nan 0.000 0.468 231 T N 0.787 115.066 114.554 -0.458 0.000 2.921 231 T HA 0.704 4.040 4.350 -1.689 0.000 0.297 231 T C -1.462 172.945 174.700 -0.488 0.000 1.013 231 T CA -0.768 60.978 62.100 -0.591 0.000 0.990 231 T CB 1.331 70.021 68.868 -0.296 0.000 1.023 231 T HN 0.679 nan 8.240 nan 0.000 0.447 232 V N 2.785 122.367 119.914 -0.553 0.000 2.531 232 V HA 0.581 3.687 4.120 -1.689 0.000 0.301 232 V C -0.412 175.637 176.094 -0.074 0.000 1.034 232 V CA -0.857 61.266 62.300 -0.296 0.000 0.865 232 V CB 1.901 33.505 31.823 -0.365 0.000 0.995 232 V HN 0.908 nan 8.190 nan 0.000 0.424 233 V N 3.909 123.851 119.914 0.046 0.000 2.370 233 V HA 0.343 3.449 4.120 -1.689 0.000 0.283 233 V C 0.051 176.262 176.094 0.195 0.000 1.023 233 V CA -0.445 61.933 62.300 0.129 0.000 0.857 233 V CB 1.537 33.390 31.823 0.050 0.000 0.985 233 V HN 1.031 nan 8.190 nan 0.000 0.443 234 c N 4.799 123.544 118.600 0.242 0.000 2.330 234 c HA 0.674 4.231 4.570 -1.689 0.000 0.344 234 c C 0.710 174.794 174.090 -0.010 0.000 1.273 234 c CA -0.028 56.336 56.329 0.058 0.000 1.879 234 c CB 0.412 42.760 42.510 -0.272 0.000 2.376 234 c HN 0.929 nan 8.230 nan 0.000 0.534 235 T N 7.481 122.020 114.554 -0.024 0.000 2.770 235 T HA 0.482 3.818 4.350 -1.689 0.000 0.297 235 T C -0.470 174.199 174.700 -0.052 0.000 0.997 235 T CA -0.059 62.025 62.100 -0.027 0.000 0.949 235 T CB 0.156 69.014 68.868 -0.016 0.000 0.941 235 T HN 0.483 nan 8.240 nan 0.000 0.457 236 I N 3.730 124.263 120.570 -0.062 0.000 2.336 236 I HA 0.386 3.543 4.170 -1.689 0.000 0.292 236 I C 0.371 176.458 176.117 -0.051 0.000 0.991 236 I CA -0.442 60.822 61.300 -0.061 0.000 1.227 236 I CB 0.996 38.961 38.000 -0.058 0.000 1.366 236 I HN 0.335 nan 8.210 nan 0.000 0.466 237 K N 4.322 124.710 120.400 -0.021 0.000 2.324 237 K HA 0.737 4.043 4.320 -1.689 0.000 0.253 237 K C -1.237 175.391 176.600 0.048 0.000 0.932 237 K CA -0.840 55.450 56.287 0.004 0.000 0.799 237 K CB 2.310 34.809 32.500 -0.001 0.000 1.154 237 K HN 0.574 nan 8.250 nan 0.000 0.425 238 D N -0.295 120.169 120.400 0.107 0.000 2.769 238 D HA 0.031 3.657 4.640 -1.689 0.000 0.309 238 D C 0.136 176.537 176.300 0.169 0.000 1.315 238 D CA -0.562 53.508 54.000 0.116 0.000 0.780 238 D CB 1.189 42.058 40.800 0.115 0.000 1.312 238 D HN 0.181 nan 8.370 nan 0.000 0.437 239 V N -0.841 119.152 119.914 0.132 0.000 3.306 239 V HA 0.322 3.428 4.120 -1.689 0.000 0.264 239 V C 0.654 176.847 176.094 0.165 0.000 1.149 239 V CA 1.509 63.919 62.300 0.183 0.000 1.143 239 V CB -0.722 31.192 31.823 0.153 0.000 0.767 239 V HN 0.527 nan 8.190 nan 0.000 0.476 240 S N -0.241 115.501 115.700 0.071 0.000 2.697 240 S HA 0.466 3.923 4.470 -1.689 0.000 0.289 240 S C 0.679 175.057 174.600 -0.371 0.000 1.149 240 S CA 0.279 58.441 58.200 -0.063 0.000 0.850 240 S CB 1.382 64.562 63.200 -0.034 0.000 1.151 240 S HN 0.611 nan 8.310 nan 0.000 0.491 241 T N -1.466 112.753 114.554 -0.560 0.000 3.129 241 T HA 0.131 3.468 4.350 -1.689 0.000 0.251 241 T C 1.339 175.789 174.700 -0.417 0.000 1.117 241 T CA 0.674 62.189 62.100 -0.976 0.000 1.034 241 T CB -0.597 67.846 68.868 -0.708 0.000 0.968 241 T HN 0.429 nan 8.240 nan 0.000 0.526 242 S N 1.593 117.159 115.700 -0.222 0.000 2.507 242 S HA 0.100 3.556 4.470 -1.689 0.000 0.235 242 S C 1.100 175.664 174.600 -0.059 0.000 0.988 242 S CA 0.328 58.464 58.200 -0.107 0.000 0.944 242 S CB -0.705 62.459 63.200 -0.061 0.000 0.762 242 S HN 0.745 nan 8.310 nan 0.000 0.526 243 V N 1.815 121.703 119.914 -0.042 0.000 2.788 243 V HA 0.219 3.325 4.120 -1.689 0.000 0.307 243 V C 0.220 176.319 176.094 0.008 0.000 1.069 243 V CA -0.546 61.758 62.300 0.006 0.000 1.173 243 V CB 0.271 32.129 31.823 0.059 0.000 0.925 243 V HN 0.193 nan 8.190 nan 0.000 0.492 244 N N 3.007 121.705 118.700 -0.003 0.000 2.469 244 N HA 0.386 4.112 4.740 -1.689 0.000 0.253 244 N C -0.456 175.057 175.510 0.006 0.000 0.970 244 N CA 0.076 53.133 53.050 0.012 0.000 0.940 244 N CB 1.755 40.259 38.487 0.028 0.000 1.128 244 N HN 1.125 nan 8.380 nan 0.000 0.503 245 S N 3.077 118.797 115.700 0.033 0.000 2.607 245 S HA 0.889 4.345 4.470 -1.689 0.000 0.303 245 S C -0.086 174.578 174.600 0.106 0.000 1.086 245 S CA -0.733 57.476 58.200 0.015 0.000 0.995 245 S CB 1.695 64.884 63.200 -0.018 0.000 1.084 245 S HN 0.590 nan 8.310 nan 0.000 0.507 246 M N -0.034 119.615 119.600 0.081 0.000 2.643 246 M HA 0.537 4.003 4.480 -1.689 0.000 0.276 246 M C -2.443 173.883 176.300 0.043 0.000 1.200 246 M CA -0.793 54.621 55.300 0.189 0.000 0.863 246 M CB 1.137 33.994 32.600 0.428 0.000 1.711 246 M HN 0.741 nan 8.290 nan 0.000 0.492 247 W N 1.960 123.261 121.300 0.003 0.000 2.520 247 W HA 0.718 5.163 4.660 -0.358 0.000 0.323 247 W C -1.257 175.228 176.519 -0.057 0.000 1.062 247 W CA -0.772 56.568 57.345 -0.010 0.000 1.215 247 W CB 1.735 31.167 29.460 -0.047 0.000 1.340 247 W HN 0.376 nan 8.180 nan 0.000 0.516 248 L N 3.055 124.591 121.223 0.521 0.000 2.341 248 L HA 0.471 3.797 4.340 -1.689 0.000 0.267 248 L C -0.410 176.639 176.870 0.299 0.000 1.009 248 L CA -1.315 53.707 54.840 0.302 0.000 0.819 248 L CB 1.770 43.960 42.059 0.217 0.000 1.323 248 L HN 0.417 nan 8.230 nan 0.000 0.425 249 K N 3.511 123.980 120.400 0.115 0.000 2.540 249 K HA 0.442 3.749 4.320 -1.689 0.000 0.218 249 K C -0.759 175.755 176.600 -0.144 0.000 1.017 249 K CA -0.366 55.854 56.287 -0.111 0.000 1.029 249 K CB 0.608 33.099 32.500 -0.015 0.000 1.348 249 K HN 0.691 nan 8.250 nan 0.000 0.508 250 M N 2.543 122.037 119.600 -0.177 0.000 2.111 250 M HA 0.308 3.775 4.480 -1.689 0.000 0.351 250 M C -0.904 175.306 176.300 -0.150 0.000 1.214 250 M CA -0.039 55.192 55.300 -0.115 0.000 1.120 250 M CB 0.660 33.227 32.600 -0.056 0.000 1.443 250 M HN 0.378 nan 8.290 nan 0.000 0.429 251 N N 2.341 120.968 118.700 -0.123 0.000 2.909 251 N HA 0.237 3.963 4.740 -1.689 0.000 0.243 251 N C -1.115 174.355 175.510 -0.066 0.000 1.018 251 N CA -0.061 52.924 53.050 -0.109 0.000 1.068 251 N CB -0.036 38.379 38.487 -0.120 0.000 1.651 251 N HN 0.483 nan 8.380 nan 0.000 0.509 252 P HA 0.112 nan 4.420 nan 0.000 0.220 252 P C -0.518 176.765 177.300 -0.029 0.000 1.154 252 P CA 0.766 63.845 63.100 -0.035 0.000 0.837 252 P CB 0.818 32.502 31.700 -0.027 0.000 0.815 253 Q N -1.385 118.397 119.800 -0.030 0.000 2.594 253 Q HA 0.282 3.608 4.340 -1.689 0.000 0.278 253 Q C -3.033 172.955 176.000 -0.020 0.000 0.961 253 Q CA -2.111 53.679 55.803 -0.022 0.000 0.844 253 Q CB 1.871 30.601 28.738 -0.014 0.000 1.475 253 Q HN -0.255 nan 8.270 nan 0.000 0.389 254 P HA 0.010 nan 4.420 nan 0.000 0.257 254 P C -1.263 176.055 177.300 0.030 0.000 1.227 254 P CA 0.490 63.590 63.100 -0.000 0.000 0.981 254 P CB 0.307 31.999 31.700 -0.014 0.000 1.044 255 Q N 1.833 121.658 119.800 0.041 0.000 2.222 255 Q HA 0.306 3.633 4.340 -1.689 0.000 0.252 255 Q C -0.134 175.953 176.000 0.144 0.000 0.926 255 Q CA -0.206 55.645 55.803 0.081 0.000 0.899 255 Q CB 0.714 29.486 28.738 0.055 0.000 1.250 255 Q HN 0.437 nan 8.270 nan 0.000 0.441 256 H N 2.028 121.148 119.070 0.084 0.000 2.457 256 H HA 0.455 4.023 4.556 -1.647 0.000 0.335 256 H C -1.284 174.120 175.328 0.127 0.000 1.115 256 H CA -0.777 55.345 56.048 0.124 0.000 1.219 256 H CB 1.097 30.924 29.762 0.108 0.000 1.471 256 H HN 0.548 nan 8.280 nan 0.000 0.491 257 I N 3.988 124.448 120.570 -0.184 0.000 2.404 257 I HA 0.327 3.484 4.170 -1.689 0.000 0.293 257 I C 0.550 176.676 176.117 0.015 0.000 0.992 257 I CA -0.377 60.923 61.300 0.001 0.000 1.149 257 I CB 1.190 39.198 38.000 0.014 0.000 1.315 257 I HN 0.690 nan 8.210 nan 0.000 0.446 258 A N 5.983 128.908 122.820 0.175 0.000 2.132 258 A HA 0.110 3.416 4.320 -1.689 0.000 0.213 258 A C 0.850 178.499 177.584 0.108 0.000 1.154 258 A CA 0.354 52.517 52.037 0.211 0.000 0.753 258 A CB -0.260 18.853 19.000 0.187 0.000 0.826 258 A HN 0.681 nan 8.150 nan 0.000 0.469 259 Q N 1.050 120.879 119.800 0.049 0.000 3.004 259 Q HA 0.292 3.618 4.340 -1.689 0.000 0.256 259 Q C -1.119 174.853 176.000 -0.047 0.000 1.387 259 Q CA 0.313 56.117 55.803 0.001 0.000 0.962 259 Q CB -0.140 28.593 28.738 -0.009 0.000 1.676 259 Q HN 0.245 nan 8.270 nan 0.000 0.568 260 V N 2.127 122.005 119.914 -0.060 0.000 2.638 260 V HA 0.312 3.419 4.120 -1.689 0.000 0.306 260 V C -0.059 175.860 176.094 -0.290 0.000 1.052 260 V CA -1.115 61.109 62.300 -0.127 0.000 0.885 260 V CB 2.413 34.212 31.823 -0.040 0.000 0.999 260 V HN 0.255 nan 8.190 nan 0.000 0.424 261 K N 3.562 123.828 120.400 -0.223 0.000 2.276 261 K HA 0.443 3.750 4.320 -1.689 0.000 0.283 261 K C -0.461 175.974 176.600 -0.276 0.000 1.044 261 K CA -0.375 55.788 56.287 -0.205 0.000 0.944 261 K CB 0.615 33.062 32.500 -0.089 0.000 1.012 261 K HN 0.649 nan 8.250 nan 0.000 0.472 262 H N 1.982 121.057 119.070 0.008 0.000 2.458 262 H HA 0.339 3.889 4.556 -1.677 0.000 0.330 262 H C -0.477 174.802 175.328 -0.083 0.000 1.111 262 H CA -0.538 55.499 56.048 -0.018 0.000 1.245 262 H CB 1.165 30.918 29.762 -0.015 0.000 1.456 262 H HN 0.519 nan 8.280 nan 0.000 0.488 263 N N 0.813 119.509 118.700 -0.006 0.000 2.478 263 N HA 0.245 3.971 4.740 -1.689 0.000 0.291 263 N C -1.266 173.989 175.510 -0.425 0.000 1.090 263 N CA -0.531 52.376 53.050 -0.238 0.000 0.911 263 N CB 1.969 40.414 38.487 -0.070 0.000 1.546 263 N HN 0.543 nan 8.380 nan 0.000 0.500 264 S N 0.435 115.677 115.700 -0.764 0.000 2.548 264 S HA 0.806 4.262 4.470 -1.689 0.000 0.286 264 S C -1.561 172.446 174.600 -0.987 0.000 1.098 264 S CA -0.889 56.874 58.200 -0.728 0.000 0.930 264 S CB 1.317 64.356 63.200 -0.268 0.000 1.070 264 S HN 0.546 nan 8.310 nan 0.000 0.480 265 W N 0.009 121.147 121.300 -0.271 0.000 3.217 265 W HA 0.463 4.105 4.660 -1.697 0.000 0.323 265 W C -0.717 175.698 176.519 -0.174 0.000 1.216 265 W CA -0.759 56.498 57.345 -0.147 0.000 1.194 265 W CB 0.738 30.141 29.460 -0.096 0.000 1.397 265 W HN 0.628 nan 8.180 nan 0.000 0.537 266 H N 3.401 122.630 119.070 0.266 0.000 2.685 266 H HA 0.306 3.851 4.556 -1.686 0.000 0.286 266 H C 1.035 176.447 175.328 0.139 0.000 1.102 266 H CA -0.253 55.916 56.048 0.203 0.000 1.254 266 H CB 1.130 30.984 29.762 0.152 0.000 1.397 266 H HN 0.286 nan 8.280 nan 0.000 0.473 267 R N 1.907 122.528 120.500 0.201 0.000 2.093 267 R HA 0.101 3.427 4.340 -1.689 0.000 0.224 267 R C 1.147 177.503 176.300 0.094 0.000 1.101 267 R CA 0.520 56.686 56.100 0.109 0.000 0.979 267 R CB 0.317 30.648 30.300 0.052 0.000 0.877 267 R HN 0.645 nan 8.270 nan 0.000 0.441 268 G N -0.765 108.100 108.800 0.108 0.000 2.706 268 G HA2 0.169 3.115 3.960 -1.689 0.000 0.307 268 G HA3 0.169 3.115 3.960 -1.689 0.000 0.307 268 G C -0.486 174.419 174.900 0.008 0.000 1.307 268 G CA -0.423 44.715 45.100 0.063 0.000 0.790 268 G HN -0.189 nan 8.290 nan 0.000 0.503 269 D N -0.591 119.779 120.400 -0.050 0.000 2.104 269 D HA -0.035 3.592 4.640 -1.689 0.000 0.194 269 D C 0.797 176.705 176.300 -0.652 0.000 0.994 269 D CA 1.506 55.310 54.000 -0.326 0.000 0.830 269 D CB -0.030 40.643 40.800 -0.211 0.000 0.959 269 D HN 0.179 nan 8.370 nan 0.000 0.452 270 F N -0.354 119.596 119.950 0.000 0.000 2.818 270 F HA 0.256 3.768 4.527 -1.691 0.000 0.369 270 F C 0.181 176.016 175.800 0.058 0.000 1.327 270 F CA -0.735 57.268 58.000 0.004 0.000 1.211 270 F CB 0.252 39.229 39.000 -0.037 0.000 1.036 270 F HN -0.304 nan 8.300 nan 0.000 0.510 271 N N 1.089 119.899 118.700 0.185 0.000 2.682 271 N HA 0.113 3.839 4.740 -1.689 0.000 0.252 271 N C -1.489 174.150 175.510 0.214 0.000 1.081 271 N CA -0.371 52.782 53.050 0.171 0.000 0.844 271 N CB 0.414 38.971 38.487 0.116 0.000 1.167 271 N HN 0.188 nan 8.380 nan 0.000 0.523 272 Y N 1.546 121.891 120.300 0.074 0.000 2.352 272 Y HA 0.535 4.072 4.550 -1.689 0.000 0.326 272 Y C -0.288 175.624 175.900 0.020 0.000 1.166 272 Y CA -0.708 57.396 58.100 0.006 0.000 1.182 272 Y CB 1.027 39.466 38.460 -0.035 0.000 1.216 272 Y HN 0.460 nan 8.280 nan 0.000 0.474 273 E N 5.979 125.789 120.200 -0.651 0.000 2.290 273 E HA 0.393 3.729 4.350 -1.689 0.000 0.274 273 E C -1.756 174.507 176.600 -0.560 0.000 0.889 273 E CA -0.966 55.188 56.400 -0.409 0.000 0.760 273 E CB 1.371 31.023 29.700 -0.080 0.000 1.206 273 E HN 0.773 nan 8.360 nan 0.000 0.419 274 R N 3.724 124.012 120.500 -0.355 0.000 2.532 274 R HA 0.266 3.592 4.340 -1.689 0.000 0.297 274 R C -1.261 175.022 176.300 -0.028 0.000 0.984 274 R CA -0.501 55.469 56.100 -0.217 0.000 0.884 274 R CB 1.801 32.004 30.300 -0.162 0.000 1.182 274 R HN 0.620 nan 8.270 nan 0.000 0.442 275 Q N 2.411 122.249 119.800 0.062 0.000 2.400 275 Q HA 0.157 3.484 4.340 -1.689 0.000 0.255 275 Q C -1.154 174.896 176.000 0.084 0.000 1.008 275 Q CA -0.534 55.326 55.803 0.096 0.000 0.841 275 Q CB 1.927 30.775 28.738 0.183 0.000 1.220 275 Q HN 0.327 nan 8.270 nan 0.000 0.474 276 E N 1.741 121.983 120.200 0.069 0.000 2.089 276 E HA 0.160 3.496 4.350 -1.689 0.000 0.284 276 E C -1.059 175.702 176.600 0.267 0.000 1.023 276 E CA 0.056 56.520 56.400 0.107 0.000 0.819 276 E CB 0.928 30.609 29.700 -0.031 0.000 1.076 276 E HN 0.276 nan 8.360 nan 0.000 0.396 277 T N 4.853 119.497 114.554 0.150 0.000 2.770 277 T HA 0.302 3.638 4.350 -1.689 0.000 0.297 277 T C -0.728 173.937 174.700 -0.059 0.000 0.997 277 T CA -0.607 61.534 62.100 0.069 0.000 0.949 277 T CB 0.218 69.075 68.868 -0.017 0.000 0.941 277 T HN 0.247 nan 8.240 nan 0.000 0.457 278 L N 4.819 125.883 121.223 -0.265 0.000 2.265 278 L HA 0.579 3.906 4.340 -1.689 0.000 0.288 278 L C -0.283 176.218 176.870 -0.614 0.000 1.058 278 L CA 0.348 54.832 54.840 -0.595 0.000 0.809 278 L CB 0.672 41.957 42.059 -1.289 0.000 1.179 278 L HN 0.528 nan 8.230 nan 0.000 0.429 279 T N 6.796 121.092 114.554 -0.429 0.000 2.879 279 T HA 0.601 3.938 4.350 -1.689 0.000 0.290 279 T C -0.481 174.084 174.700 -0.225 0.000 0.993 279 T CA -0.282 61.594 62.100 -0.374 0.000 0.975 279 T CB 1.104 69.840 68.868 -0.221 0.000 0.981 279 T HN 0.394 nan 8.240 nan 0.000 0.439 280 I N 3.547 124.033 120.570 -0.140 0.000 2.439 280 I HA 0.300 3.456 4.170 -1.689 0.000 0.285 280 I C 0.473 176.641 176.117 0.087 0.000 1.021 280 I CA -0.795 60.538 61.300 0.056 0.000 1.091 280 I CB 1.936 40.096 38.000 0.268 0.000 1.242 280 I HN 0.677 nan 8.210 nan 0.000 0.439 281 S N 3.610 119.333 115.700 0.039 0.000 2.513 281 S HA 0.381 3.837 4.470 -1.689 0.000 0.276 281 S C 0.262 174.884 174.600 0.036 0.000 1.254 281 S CA -0.395 57.825 58.200 0.033 0.000 1.053 281 S CB 1.302 64.509 63.200 0.012 0.000 0.958 281 S HN 0.651 nan 8.310 nan 0.000 0.491 282 S N 0.938 116.658 115.700 0.033 0.000 3.488 282 S HA -0.052 3.404 4.470 -1.689 0.000 0.492 282 S C 0.410 175.018 174.600 0.013 0.000 0.779 282 S CA 0.131 58.343 58.200 0.019 0.000 1.378 282 S CB -1.863 61.344 63.200 0.012 0.000 0.924 282 S HN 1.588 nan 8.310 nan 0.000 0.719 283 A N 3.636 126.457 122.820 0.001 0.000 2.425 283 A HA 0.639 3.945 4.320 -1.689 0.000 0.242 283 A C 0.753 178.314 177.584 -0.039 0.000 1.077 283 A CA 0.289 52.304 52.037 -0.038 0.000 0.781 283 A CB 0.453 19.390 19.000 -0.104 0.000 1.020 283 A HN 0.746 nan 8.150 nan 0.000 0.494 284 R N 0.381 120.854 120.500 -0.045 0.000 3.003 284 R HA 0.459 3.786 4.340 -1.689 0.000 0.251 284 R C 0.656 176.929 176.300 -0.045 0.000 1.265 284 R CA -0.844 55.235 56.100 -0.035 0.000 1.026 284 R CB 0.854 31.144 30.300 -0.017 0.000 1.307 284 R HN 0.345 nan 8.270 nan 0.000 0.475 285 V N 0.820 120.713 119.914 -0.035 0.000 2.548 285 V HA -0.185 2.921 4.120 -1.689 0.000 0.249 285 V C 1.722 177.795 176.094 -0.035 0.000 1.055 285 V CA 1.837 64.114 62.300 -0.038 0.000 1.065 285 V CB -0.462 31.343 31.823 -0.030 0.000 0.681 285 V HN 0.754 nan 8.190 nan 0.000 0.462 286 D N 0.514 120.899 120.400 -0.024 0.000 2.117 286 D HA -0.133 3.493 4.640 -1.689 0.000 0.198 286 D C 0.379 176.671 176.300 -0.013 0.000 0.982 286 D CA 0.932 54.922 54.000 -0.017 0.000 0.828 286 D CB -0.037 40.759 40.800 -0.006 0.000 0.967 286 D HN 0.367 nan 8.370 nan 0.000 0.464 287 D N 0.808 121.205 120.400 -0.005 0.000 2.517 287 D HA 0.159 3.785 4.640 -1.689 0.000 0.220 287 D C -0.486 175.813 176.300 -0.002 0.000 1.158 287 D CA 0.102 54.119 54.000 0.030 0.000 0.992 287 D CB 0.291 41.108 40.800 0.028 0.000 1.058 287 D HN 0.029 nan 8.370 nan 0.000 0.516 288 S N -0.433 115.258 115.700 -0.014 0.000 2.535 288 S HA 0.839 4.295 4.470 -1.689 0.000 0.272 288 S C 0.052 174.583 174.600 -0.115 0.000 1.149 288 S CA -0.443 57.728 58.200 -0.048 0.000 0.888 288 S CB 2.477 65.633 63.200 -0.074 0.000 1.110 288 S HN 0.494 nan 8.310 nan 0.000 0.463 289 G N 0.414 109.145 108.800 -0.115 0.000 2.291 289 G HA2 0.324 3.270 3.960 -1.689 0.000 0.249 289 G HA3 0.324 3.270 3.960 -1.689 0.000 0.249 289 G C -1.748 173.033 174.900 -0.198 0.000 1.340 289 G CA -0.125 44.861 45.100 -0.189 0.000 1.017 289 G HN 1.521 nan 8.290 nan 0.000 0.470 290 V N 0.859 120.618 119.914 -0.258 0.000 2.427 290 V HA 0.701 3.808 4.120 -1.689 0.000 0.286 290 V C -0.734 175.203 176.094 -0.262 0.000 1.034 290 V CA -0.302 61.927 62.300 -0.118 0.000 0.893 290 V CB 0.968 32.773 31.823 -0.030 0.000 0.982 290 V HN 0.514 nan 8.190 nan 0.000 0.452 291 F N 4.387 124.414 119.950 0.129 0.000 2.458 291 F HA 0.651 4.413 4.527 -1.275 0.000 0.336 291 F C 0.152 176.181 175.800 0.382 0.000 1.114 291 F CA -0.496 57.629 58.000 0.208 0.000 0.987 291 F CB 1.800 40.858 39.000 0.096 0.000 1.130 291 F HN 0.363 nan 8.300 nan 0.000 0.458 292 M N 4.146 124.073 119.600 0.544 0.000 2.436 292 M HA 0.512 3.978 4.480 -1.689 0.000 0.331 292 M C -1.501 175.007 176.300 0.347 0.000 1.135 292 M CA -0.504 55.042 55.300 0.410 0.000 0.987 292 M CB 1.475 34.211 32.600 0.226 0.000 1.687 292 M HN 0.775 nan 8.290 nan 0.000 0.445 293 c N 6.035 124.617 118.600 -0.029 0.000 2.239 293 c HA 0.495 4.051 4.570 -1.689 0.000 0.323 293 c C -1.067 172.945 174.090 -0.130 0.000 1.205 293 c CA -0.411 55.604 56.329 -0.524 0.000 1.584 293 c CB -0.633 41.282 42.510 -0.992 0.000 2.201 293 c HN 0.839 nan 8.230 nan 0.000 0.475 294 Y N 4.648 124.856 120.300 -0.153 0.000 2.361 294 Y HA 0.694 4.224 4.550 -1.701 0.000 0.332 294 Y C -0.062 175.803 175.900 -0.057 0.000 1.101 294 Y CA -0.265 57.800 58.100 -0.057 0.000 1.137 294 Y CB 1.423 39.892 38.460 0.015 0.000 1.207 294 Y HN 0.892 nan 8.280 nan 0.000 0.463 295 A N 5.586 128.009 122.820 -0.661 0.000 2.465 295 A HA 0.540 3.846 4.320 -1.689 0.000 0.292 295 A C -1.900 175.301 177.584 -0.638 0.000 1.041 295 A CA -0.893 50.861 52.037 -0.472 0.000 0.718 295 A CB 0.865 19.722 19.000 -0.239 0.000 1.266 295 A HN 0.793 nan 8.150 nan 0.000 0.403 296 N N 2.365 120.807 118.700 -0.431 0.000 2.225 296 N HA 0.388 4.114 4.740 -1.689 0.000 0.298 296 N C -1.068 174.393 175.510 -0.081 0.000 1.076 296 N CA -0.676 52.211 53.050 -0.273 0.000 0.792 296 N CB 1.239 39.602 38.487 -0.206 0.000 1.498 296 N HN 0.431 nan 8.380 nan 0.000 0.474 297 N N -0.591 118.097 118.700 -0.020 0.000 2.514 297 N HA 0.280 4.007 4.740 -1.689 0.000 0.299 297 N C 0.865 176.411 175.510 0.060 0.000 1.292 297 N CA 0.155 53.228 53.050 0.037 0.000 0.963 297 N CB 0.540 39.083 38.487 0.093 0.000 1.124 297 N HN 0.780 nan 8.380 nan 0.000 0.580 298 T N -3.040 111.568 114.554 0.089 0.000 3.086 298 T HA 0.126 3.462 4.350 -1.689 0.000 0.250 298 T C 1.304 176.081 174.700 0.130 0.000 1.074 298 T CA 0.191 62.341 62.100 0.083 0.000 0.988 298 T CB -0.199 68.712 68.868 0.071 0.000 0.988 298 T HN 0.359 nan 8.240 nan 0.000 0.530 299 F N 1.802 121.747 119.950 -0.008 0.000 2.389 299 F HA 0.654 4.166 4.527 -1.691 0.000 0.275 299 F C 1.332 177.130 175.800 -0.003 0.000 1.009 299 F CA 0.635 58.632 58.000 -0.007 0.000 1.187 299 F CB 0.072 39.066 39.000 -0.012 0.000 1.139 299 F HN 0.301 nan 8.300 nan 0.000 0.613 300 G N -0.767 108.139 108.800 0.176 0.000 3.183 300 G HA2 0.529 3.475 3.960 -1.689 0.000 0.247 300 G HA3 0.529 3.475 3.960 -1.689 0.000 0.247 300 G C -1.517 173.405 174.900 0.036 0.000 1.211 300 G CA -0.058 45.067 45.100 0.043 0.000 0.835 300 G HN 0.581 nan 8.290 nan 0.000 0.604 301 S N -2.197 113.513 115.700 0.015 0.000 2.588 301 S HA 0.876 4.332 4.470 -1.689 0.000 0.269 301 S C -0.712 173.858 174.600 -0.051 0.000 1.157 301 S CA 0.063 58.213 58.200 -0.084 0.000 0.824 301 S CB 1.491 64.652 63.200 -0.065 0.000 1.126 301 S HN 2.259 nan 8.310 nan 0.000 0.464 302 A N 0.999 123.736 122.820 -0.138 0.000 2.593 302 A HA 0.948 4.254 4.320 -1.689 0.000 0.290 302 A C -1.712 175.854 177.584 -0.030 0.000 1.126 302 A CA -0.828 51.182 52.037 -0.045 0.000 0.695 302 A CB 1.437 20.410 19.000 -0.045 0.000 1.290 302 A HN 1.563 nan 8.150 nan 0.000 0.414 303 N N -0.713 118.009 118.700 0.036 0.000 2.710 303 N HA 0.477 4.203 4.740 -1.689 0.000 0.257 303 N C -2.067 173.479 175.510 0.061 0.000 1.140 303 N CA -0.370 52.724 53.050 0.074 0.000 0.953 303 N CB 1.444 40.050 38.487 0.198 0.000 1.664 303 N HN 0.583 nan 8.380 nan 0.000 0.497 304 V N 0.544 120.490 119.914 0.052 0.000 2.638 304 V HA 0.671 3.777 4.120 -1.689 0.000 0.306 304 V C -0.166 176.011 176.094 0.138 0.000 1.052 304 V CA -0.560 61.786 62.300 0.076 0.000 0.885 304 V CB 1.841 33.695 31.823 0.052 0.000 0.999 304 V HN 0.940 nan 8.190 nan 0.000 0.424 305 T N 0.124 114.773 114.554 0.159 0.000 2.855 305 T HA 0.710 4.046 4.350 -1.689 0.000 0.281 305 T C -0.358 174.483 174.700 0.236 0.000 1.007 305 T CA -0.657 61.574 62.100 0.218 0.000 1.009 305 T CB 1.838 70.803 68.868 0.163 0.000 0.983 305 T HN 0.655 nan 8.240 nan 0.000 0.455 306 T N 1.252 115.998 114.554 0.319 0.000 2.893 306 T HA 0.636 3.972 4.350 -1.689 0.000 0.291 306 T C -0.751 174.131 174.700 0.303 0.000 1.028 306 T CA -0.462 61.821 62.100 0.305 0.000 0.995 306 T CB 1.451 70.533 68.868 0.356 0.000 1.051 306 T HN 0.814 nan 8.240 nan 0.000 0.470 307 T N 4.134 118.829 114.554 0.235 0.000 2.823 307 T HA 0.710 4.046 4.350 -1.689 0.000 0.279 307 T C -1.107 173.651 174.700 0.098 0.000 0.998 307 T CA -0.600 61.598 62.100 0.164 0.000 0.994 307 T CB 1.241 70.165 68.868 0.092 0.000 0.960 307 T HN 0.504 nan 8.240 nan 0.000 0.448 308 L N 2.908 124.166 121.223 0.057 0.000 2.422 308 L HA 0.702 4.029 4.340 -1.689 0.000 0.264 308 L C -1.469 175.337 176.870 -0.107 0.000 0.984 308 L CA -0.592 54.168 54.840 -0.133 0.000 0.819 308 L CB 1.682 43.633 42.059 -0.181 0.000 1.330 308 L HN 0.720 nan 8.230 nan 0.000 0.410 309 K N 4.502 124.802 120.400 -0.167 0.000 2.716 309 K HA 0.720 4.026 4.320 -1.689 0.000 0.249 309 K C -1.830 174.689 176.600 -0.135 0.000 1.004 309 K CA -0.691 55.525 56.287 -0.119 0.000 0.968 309 K CB 1.642 34.096 32.500 -0.078 0.000 1.214 309 K HN 0.361 nan 8.250 nan 0.000 0.476 310 V N 0.000 119.832 119.914 -0.137 0.000 2.409 310 V HA 0.000 3.106 4.120 -1.689 0.000 0.244 310 V CA 0.000 62.225 62.300 -0.124 0.000 1.235 310 V CB 0.000 31.719 31.823 -0.173 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556