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 2jkd_1_B DATA FIRST_RESID 51 DATA SEQUENCE KHVEPQDAIS PDNYMDMLGL EARDRTMYEL VIYRKNDKDK GPWKRYDLNG DATA SEQUENCE RSCYLVGREL GXXXXXXXXX XTEIVVADIG IPEETSSKQH CVIQFRNVRG DATA SEQUENCE ILKCYVMDLD SSNGTCLNNV VIPGARYIEL RSGDVLTLSE FEEDNDYELI DATA SEQUENCE FMNVHHH 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 51 K HA 0.000 nan 4.320 nan 0.000 0.191 51 K C 0.000 176.627 176.600 0.046 0.000 0.988 51 K CA 0.000 56.306 56.287 0.032 0.000 0.838 51 K CB 0.000 32.512 32.500 0.020 0.000 1.064 52 H N 3.470 122.530 119.070 -0.016 0.000 2.683 52 H HA 0.438 4.994 4.556 -0.000 0.000 0.339 52 H C -0.990 174.338 175.328 0.001 0.000 1.081 52 H CA 0.061 56.100 56.048 -0.013 0.000 1.432 52 H CB 0.793 30.552 29.762 -0.005 0.000 1.462 52 H HN 0.262 nan 8.280 nan 0.000 0.557 53 V N 6.377 125.919 119.914 -0.619 0.000 2.384 53 V HA 0.116 4.236 4.120 -0.000 0.000 0.287 53 V C 0.163 175.937 176.094 -0.534 0.000 1.020 53 V CA -0.849 61.208 62.300 -0.405 0.000 0.850 53 V CB 1.399 33.099 31.823 -0.205 0.000 0.987 53 V HN 0.793 nan 8.190 nan 0.000 0.436 54 E N 6.152 126.230 120.200 -0.204 0.000 2.392 54 E HA 0.203 4.553 4.350 -0.000 0.000 0.264 54 E C -2.082 174.508 176.600 -0.017 0.000 1.024 54 E CA -1.227 55.176 56.400 0.005 0.000 0.903 54 E CB 0.589 30.349 29.700 0.101 0.000 0.963 54 E HN 0.517 nan 8.360 nan 0.000 0.432 55 P HA -0.046 nan 4.420 nan 0.000 0.272 55 P C 0.302 177.591 177.300 -0.019 0.000 1.240 55 P CA -0.177 62.910 63.100 -0.023 0.000 0.791 55 P CB 0.770 32.418 31.700 -0.086 0.000 0.978 56 Q N 1.115 120.903 119.800 -0.020 0.000 2.135 56 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 56 Q C 0.974 176.974 176.000 0.000 0.000 0.981 56 Q CA 1.908 57.706 55.803 -0.008 0.000 0.856 56 Q CB -0.586 28.147 28.738 -0.008 0.000 0.902 56 Q HN 0.658 nan 8.270 nan 0.000 0.425 57 D N -0.625 119.771 120.400 -0.008 0.000 2.336 57 D HA 0.192 4.831 4.640 -0.000 0.000 0.228 57 D C -0.044 176.270 176.300 0.024 0.000 1.120 57 D CA -0.022 53.985 54.000 0.011 0.000 0.839 57 D CB -0.286 40.518 40.800 0.008 0.000 0.932 57 D HN 0.044 nan 8.370 nan 0.000 0.509 58 A N 0.573 123.404 122.820 0.019 0.000 2.511 58 A HA 0.451 4.771 4.320 -0.000 0.000 0.242 58 A C -0.003 177.623 177.584 0.069 0.000 1.069 58 A CA -0.162 51.903 52.037 0.045 0.000 0.763 58 A CB -0.028 19.003 19.000 0.051 0.000 1.001 58 A HN 0.500 nan 8.150 nan 0.000 0.498 59 I N 1.355 121.983 120.570 0.096 0.000 2.787 59 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 59 I C 0.176 176.335 176.117 0.070 0.000 1.365 59 I CA -0.401 60.954 61.300 0.092 0.000 1.029 59 I CB 2.213 40.294 38.000 0.135 0.000 1.313 59 I HN 0.824 nan 8.210 nan 0.000 0.431 60 S N 5.763 121.479 115.700 0.028 0.000 2.584 60 S HA 0.460 4.930 4.470 -0.000 0.000 0.273 60 S C -2.185 172.345 174.600 -0.117 0.000 1.311 60 S CA -0.910 57.256 58.200 -0.057 0.000 1.034 60 S CB 1.394 64.583 63.200 -0.019 0.000 0.939 60 S HN 0.466 nan 8.310 nan 0.000 0.513 61 P HA -0.094 nan 4.420 nan 0.000 0.215 61 P C 0.805 178.120 177.300 0.024 0.000 1.153 61 P CA 1.225 64.199 63.100 -0.209 0.000 0.853 61 P CB -0.030 31.476 31.700 -0.324 0.000 0.788 62 D N -0.960 119.446 120.400 0.010 0.000 2.106 62 D HA -0.176 4.464 4.640 -0.000 0.000 0.191 62 D C 1.738 178.073 176.300 0.058 0.000 0.997 62 D CA 1.205 55.230 54.000 0.042 0.000 0.834 62 D CB -0.998 39.821 40.800 0.031 0.000 0.956 62 D HN 0.079 nan 8.370 nan 0.000 0.448 63 N N -0.270 118.463 118.700 0.055 0.000 2.104 63 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 63 N C 1.774 177.334 175.510 0.083 0.000 1.024 63 N CA 0.619 53.704 53.050 0.058 0.000 0.853 63 N CB -0.661 37.857 38.487 0.051 0.000 1.008 63 N HN 0.330 nan 8.380 nan 0.000 0.424 64 Y N 1.206 121.504 120.300 -0.002 0.000 2.128 64 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 64 Y C 2.249 178.163 175.900 0.024 0.000 1.154 64 Y CA 1.660 59.768 58.100 0.014 0.000 1.149 64 Y CB -0.109 38.360 38.460 0.016 0.000 0.976 64 Y HN -0.038 nan 8.280 nan 0.000 0.505 65 M N -0.133 119.588 119.600 0.202 0.000 2.175 65 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 65 M C 1.560 177.871 176.300 0.017 0.000 1.063 65 M CA 1.415 56.782 55.300 0.112 0.000 1.119 65 M CB -1.056 31.629 32.600 0.141 0.000 1.377 65 M HN 0.281 nan 8.290 nan 0.000 0.415 66 D N 0.697 121.107 120.400 0.017 0.000 2.092 66 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 66 D C 2.075 178.355 176.300 -0.035 0.000 0.994 66 D CA 1.368 55.366 54.000 -0.003 0.000 0.828 66 D CB -0.274 40.529 40.800 0.004 0.000 0.963 66 D HN 0.352 nan 8.370 nan 0.000 0.450 67 M N -0.173 119.387 119.600 -0.068 0.000 2.202 67 M HA -0.133 4.346 4.480 -0.000 0.000 0.262 67 M C 1.877 178.111 176.300 -0.110 0.000 1.063 67 M CA 0.996 56.237 55.300 -0.098 0.000 1.097 67 M CB -0.191 32.323 32.600 -0.142 0.000 1.382 67 M HN 0.000 nan 8.290 nan 0.000 0.413 68 L N -0.370 120.775 121.223 -0.130 0.000 2.599 68 L HA 0.149 4.488 4.340 -0.000 0.000 0.230 68 L C 1.186 178.030 176.870 -0.045 0.000 1.141 68 L CA 0.019 54.800 54.840 -0.098 0.000 0.877 68 L CB -0.698 41.296 42.059 -0.107 0.000 1.009 68 L HN 0.584 nan 8.230 nan 0.000 0.447 69 G N 1.238 110.018 108.800 -0.034 0.000 2.273 69 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.280 69 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.280 69 G C 0.004 174.901 174.900 -0.005 0.000 1.047 69 G CA -0.053 45.037 45.100 -0.016 0.000 0.869 69 G HN 0.272 nan 8.290 nan 0.000 0.502 70 L N 0.522 121.746 121.223 0.002 0.000 2.275 70 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 70 L C 0.744 177.623 176.870 0.015 0.000 1.046 70 L CA -1.117 53.732 54.840 0.014 0.000 0.805 70 L CB 0.892 42.969 42.059 0.029 0.000 1.193 70 L HN 0.100 nan 8.230 nan 0.000 0.426 71 E N 1.612 121.819 120.200 0.012 0.000 2.438 71 E HA -0.032 4.318 4.350 -0.000 0.000 0.261 71 E C 0.921 177.530 176.600 0.014 0.000 1.103 71 E CA 0.326 56.732 56.400 0.010 0.000 0.959 71 E CB 0.829 30.533 29.700 0.007 0.000 0.958 71 E HN 0.723 nan 8.360 nan 0.000 0.447 72 A N 3.280 126.107 122.820 0.011 0.000 1.917 72 A HA -0.273 4.046 4.320 -0.000 0.000 0.219 72 A C 1.949 179.540 177.584 0.012 0.000 1.182 72 A CA 2.244 54.288 52.037 0.010 0.000 0.633 72 A CB -0.499 18.504 19.000 0.005 0.000 0.819 72 A HN 0.685 nan 8.150 nan 0.000 0.448 73 R N -0.994 119.513 120.500 0.012 0.000 2.237 73 R HA -0.072 4.268 4.340 -0.000 0.000 0.219 73 R C -0.065 176.249 176.300 0.023 0.000 1.080 73 R CA 1.605 57.713 56.100 0.014 0.000 0.995 73 R CB -0.341 29.964 30.300 0.007 0.000 0.875 73 R HN 0.302 nan 8.270 nan 0.000 0.462 74 D N 0.556 120.971 120.400 0.025 0.000 2.363 74 D HA 0.123 4.763 4.640 -0.000 0.000 0.214 74 D C -0.099 176.233 176.300 0.054 0.000 1.093 74 D CA 0.077 54.096 54.000 0.032 0.000 0.837 74 D CB 0.454 41.268 40.800 0.022 0.000 0.948 74 D HN 0.233 nan 8.370 nan 0.000 0.507 75 R N -0.079 120.454 120.500 0.055 0.000 2.668 75 R HA 0.479 4.819 4.340 -0.000 0.000 0.279 75 R C -0.118 176.206 176.300 0.042 0.000 0.976 75 R CA -0.492 55.643 56.100 0.059 0.000 0.978 75 R CB 1.374 31.697 30.300 0.039 0.000 1.133 75 R HN -0.199 nan 8.270 nan 0.000 0.484 76 T N 3.026 117.581 114.554 0.001 0.000 2.780 76 T HA 0.349 4.698 4.350 -0.000 0.000 0.294 76 T C 0.158 174.600 174.700 -0.430 0.000 0.949 76 T CA -0.138 61.819 62.100 -0.238 0.000 1.074 76 T CB 0.590 69.334 68.868 -0.206 0.000 0.910 76 T HN 0.249 nan 8.240 nan 0.000 0.501 77 M N 2.643 121.886 119.600 -0.595 0.000 2.644 77 M HA 0.528 5.008 4.480 -0.000 0.000 0.316 77 M C -1.345 174.486 176.300 -0.782 0.000 1.200 77 M CA -0.880 54.127 55.300 -0.488 0.000 0.944 77 M CB 1.804 34.264 32.600 -0.235 0.000 1.691 77 M HN 0.562 nan 8.290 nan 0.000 0.471 78 Y N -0.024 120.198 120.300 -0.131 0.000 2.409 78 Y HA 0.540 5.090 4.550 -0.000 0.000 0.343 78 Y C -0.504 175.322 175.900 -0.125 0.000 0.973 78 Y CA -0.794 57.222 58.100 -0.141 0.000 1.064 78 Y CB 1.675 40.179 38.460 0.072 0.000 1.207 78 Y HN 0.563 nan 8.280 nan 0.000 0.452 79 E N 2.096 122.255 120.200 -0.067 0.000 2.367 79 E HA 0.520 4.870 4.350 -0.000 0.000 0.273 79 E C -1.907 174.678 176.600 -0.025 0.000 0.903 79 E CA -1.228 55.147 56.400 -0.042 0.000 0.764 79 E CB 3.162 32.817 29.700 -0.074 0.000 1.252 79 E HN 0.376 nan 8.360 nan 0.000 0.446 80 L N 2.175 123.432 121.223 0.056 0.000 2.316 80 L HA 0.345 4.684 4.340 -0.000 0.000 0.280 80 L C -1.482 175.462 176.870 0.124 0.000 1.006 80 L CA -0.651 54.260 54.840 0.118 0.000 0.836 80 L CB 1.499 43.643 42.059 0.143 0.000 1.221 80 L HN 0.309 nan 8.230 nan 0.000 0.418 81 V N 6.565 126.531 119.914 0.088 0.000 2.350 81 V HA 0.404 4.524 4.120 -0.000 0.000 0.276 81 V C -0.030 176.110 176.094 0.076 0.000 1.028 81 V CA -0.413 61.905 62.300 0.029 0.000 0.860 81 V CB 1.212 33.034 31.823 -0.002 0.000 0.990 81 V HN 0.510 nan 8.190 nan 0.000 0.453 82 I N 5.727 126.343 120.570 0.076 0.000 2.359 82 I HA 0.435 4.605 4.170 -0.000 0.000 0.294 82 I C -0.488 175.689 176.117 0.099 0.000 0.987 82 I CA -0.337 61.092 61.300 0.214 0.000 1.225 82 I CB 0.928 39.199 38.000 0.451 0.000 1.366 82 I HN 0.411 nan 8.210 nan 0.000 0.466 83 Y N 4.215 124.658 120.300 0.237 0.000 2.377 83 Y HA 0.499 5.049 4.550 -0.000 0.000 0.339 83 Y C 0.528 176.469 175.900 0.068 0.000 1.011 83 Y CA -0.785 57.418 58.100 0.171 0.000 1.093 83 Y CB 1.518 40.029 38.460 0.086 0.000 1.201 83 Y HN 0.416 nan 8.280 nan 0.000 0.455 84 R N 3.911 124.503 120.500 0.153 0.000 2.272 84 R HA 0.085 4.425 4.340 -0.000 0.000 0.334 84 R C 1.414 177.614 176.300 -0.168 0.000 1.117 84 R CA 0.001 55.940 56.100 -0.267 0.000 0.966 84 R CB 0.277 30.471 30.300 -0.178 0.000 1.049 84 R HN 0.850 nan 8.270 nan 0.000 0.477 85 K N 3.500 123.752 120.400 -0.246 0.000 2.077 85 K HA -0.319 4.001 4.320 -0.000 0.000 0.213 85 K C 1.323 177.856 176.600 -0.112 0.000 1.051 85 K CA 2.451 58.654 56.287 -0.140 0.000 0.929 85 K CB -0.036 32.374 32.500 -0.150 0.000 0.715 85 K HN 0.712 nan 8.250 nan 0.000 0.451 86 N N 1.288 119.901 118.700 -0.146 0.000 2.094 86 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 86 N C -0.354 175.127 175.510 -0.050 0.000 1.023 86 N CA 2.114 55.110 53.050 -0.091 0.000 0.857 86 N CB -0.510 37.920 38.487 -0.095 0.000 1.013 86 N HN 0.371 nan 8.380 nan 0.000 0.426 87 D N -1.738 118.644 120.400 -0.030 0.000 2.375 87 D HA 0.245 4.885 4.640 -0.000 0.000 0.241 87 D C -0.426 175.909 176.300 0.058 0.000 1.361 87 D CA -0.669 53.335 54.000 0.007 0.000 0.995 87 D CB 0.806 41.614 40.800 0.013 0.000 1.312 87 D HN 0.119 nan 8.370 nan 0.000 0.576 88 K N 0.592 121.026 120.400 0.058 0.000 2.459 88 K HA -0.002 4.318 4.320 -0.000 0.000 0.193 88 K C 0.297 176.978 176.600 0.135 0.000 1.030 88 K CA 0.049 56.422 56.287 0.142 0.000 1.026 88 K CB 0.320 32.785 32.500 -0.058 0.000 0.809 88 K HN 0.256 nan 8.250 nan 0.000 0.504 89 D N 1.549 121.991 120.400 0.070 0.000 2.311 89 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 89 D C 1.056 177.402 176.300 0.077 0.000 0.972 89 D CA 1.057 55.091 54.000 0.057 0.000 0.887 89 D CB 0.155 40.974 40.800 0.032 0.000 0.915 89 D HN 0.049 nan 8.370 nan 0.000 0.497 90 K N 0.362 120.822 120.400 0.100 0.000 2.410 90 K HA 0.342 4.662 4.320 -0.000 0.000 0.200 90 K C 1.062 177.724 176.600 0.103 0.000 1.023 90 K CA 0.060 56.401 56.287 0.088 0.000 1.149 90 K CB 0.608 33.157 32.500 0.083 0.000 0.859 90 K HN 0.133 nan 8.250 nan 0.000 0.514 91 G N 2.368 111.263 108.800 0.158 0.000 2.757 91 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.638 91 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.638 91 G C -2.819 172.141 174.900 0.101 0.000 1.344 91 G CA -1.207 43.989 45.100 0.160 0.000 0.855 91 G HN -0.011 nan 8.290 nan 0.000 0.537 92 P HA 0.151 nan 4.420 nan 0.000 0.265 92 P C 0.274 177.504 177.300 -0.118 0.000 1.193 92 P CA 0.292 63.114 63.100 -0.464 0.000 0.765 92 P CB 0.479 31.927 31.700 -0.420 0.000 0.823 93 W N 5.458 126.639 121.300 -0.198 0.000 2.436 93 W HA 0.049 4.709 4.660 -0.000 0.000 0.284 93 W C 0.296 176.775 176.519 -0.067 0.000 1.225 93 W CA 1.240 58.563 57.345 -0.037 0.000 1.271 93 W CB 0.353 29.879 29.460 0.111 0.000 1.114 93 W HN 0.232 nan 8.180 nan 0.000 0.559 94 K N -0.481 119.872 120.400 -0.078 0.000 2.639 94 K HA 0.283 4.603 4.320 -0.000 0.000 0.279 94 K C -1.398 175.077 176.600 -0.208 0.000 0.976 94 K CA -0.721 55.385 56.287 -0.301 0.000 0.861 94 K CB 1.326 33.573 32.500 -0.421 0.000 1.436 94 K HN -0.301 nan 8.250 nan 0.000 0.400 95 R N 2.285 122.584 120.500 -0.336 0.000 2.513 95 R HA 0.365 4.704 4.340 -0.000 0.000 0.301 95 R C -1.463 174.629 176.300 -0.347 0.000 0.968 95 R CA -0.789 55.174 56.100 -0.229 0.000 0.872 95 R CB 1.382 31.580 30.300 -0.170 0.000 1.177 95 R HN 0.443 nan 8.270 nan 0.000 0.444 96 Y N 0.748 121.020 120.300 -0.047 0.000 2.352 96 Y HA 0.129 4.679 4.550 -0.000 0.000 0.339 96 Y C 0.423 176.284 175.900 -0.066 0.000 0.992 96 Y CA -0.666 57.406 58.100 -0.046 0.000 1.100 96 Y CB 1.435 39.871 38.460 -0.040 0.000 1.192 96 Y HN 0.456 nan 8.280 nan 0.000 0.458 97 D N 3.856 124.318 120.400 0.103 0.000 2.390 97 D HA 0.091 4.731 4.640 -0.000 0.000 0.249 97 D C -0.150 176.160 176.300 0.017 0.000 1.144 97 D CA 0.268 54.302 54.000 0.057 0.000 0.880 97 D CB 0.993 41.834 40.800 0.069 0.000 1.182 97 D HN 0.697 nan 8.370 nan 0.000 0.451 98 L N 3.994 125.213 121.223 -0.006 0.000 3.017 98 L HA 0.181 4.521 4.340 -0.000 0.000 0.255 98 L C 1.344 178.294 176.870 0.133 0.000 1.247 98 L CA -0.333 54.443 54.840 -0.107 0.000 1.038 98 L CB -0.027 42.040 42.059 0.013 0.000 1.380 98 L HN 0.311 nan 8.230 nan 0.000 0.548 99 N N 0.413 119.201 118.700 0.146 0.000 2.432 99 N HA 0.012 4.752 4.740 -0.000 0.000 0.174 99 N C 1.850 177.410 175.510 0.084 0.000 1.037 99 N CA 0.936 54.029 53.050 0.072 0.000 0.892 99 N CB 0.429 38.957 38.487 0.068 0.000 1.049 99 N HN 0.312 nan 8.380 nan 0.000 0.442 100 G N 0.798 109.702 108.800 0.173 0.000 2.650 100 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.214 100 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.214 100 G C 0.732 175.664 174.900 0.054 0.000 1.136 100 G CA 0.207 45.373 45.100 0.109 0.000 0.789 100 G HN 0.132 nan 8.290 nan 0.000 0.536 101 R N -0.717 119.819 120.500 0.060 0.000 2.837 101 R HA 0.356 4.695 4.340 -0.000 0.000 0.271 101 R C 0.800 177.092 176.300 -0.013 0.000 0.993 101 R CA 0.001 56.018 56.100 -0.139 0.000 0.931 101 R CB 1.565 31.521 30.300 -0.574 0.000 1.206 101 R HN 0.136 nan 8.270 nan 0.000 0.474 102 S N -1.212 114.485 115.700 -0.005 0.000 2.501 102 S HA 0.024 4.493 4.470 -0.000 0.000 0.220 102 S C 0.770 175.491 174.600 0.202 0.000 0.997 102 S CA -0.223 58.061 58.200 0.140 0.000 0.919 102 S CB 0.047 63.300 63.200 0.089 0.000 0.778 102 S HN 0.573 nan 8.310 nan 0.000 0.523 103 C N 0.744 120.042 119.300 -0.004 0.000 2.782 103 C HA 0.763 5.223 4.460 -0.000 0.000 0.328 103 C C -2.203 172.634 174.990 -0.256 0.000 1.145 103 C CA -0.990 58.023 59.018 -0.008 0.000 1.358 103 C CB 0.318 28.068 27.740 0.018 0.000 1.841 103 C HN 0.463 nan 8.230 nan 0.000 0.477 104 Y N 4.298 124.613 120.300 0.026 0.000 2.406 104 Y HA 0.641 5.191 4.550 -0.000 0.000 0.340 104 Y C -0.286 175.582 175.900 -0.054 0.000 0.975 104 Y CA -0.808 57.293 58.100 0.002 0.000 1.056 104 Y CB 1.711 40.188 38.460 0.028 0.000 1.210 104 Y HN 0.642 nan 8.280 nan 0.000 0.448 105 L N 4.642 125.905 121.223 0.067 0.000 2.265 105 L HA 0.634 4.974 4.340 -0.000 0.000 0.289 105 L C -1.045 175.827 176.870 0.005 0.000 1.033 105 L CA -0.562 54.283 54.840 0.008 0.000 0.814 105 L CB 0.800 42.854 42.059 -0.007 0.000 1.203 105 L HN 0.439 nan 8.230 nan 0.000 0.423 106 V N 4.966 124.880 119.914 -0.000 0.000 2.427 106 V HA 0.954 5.074 4.120 -0.000 0.000 0.286 106 V C 0.571 176.674 176.094 0.016 0.000 1.034 106 V CA 0.011 62.300 62.300 -0.017 0.000 0.893 106 V CB 0.815 32.629 31.823 -0.016 0.000 0.982 106 V HN 0.960 nan 8.190 nan 0.000 0.452 107 G N 3.456 112.252 108.800 -0.008 0.000 2.523 107 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 107 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 107 G C -1.154 173.737 174.900 -0.016 0.000 1.450 107 G CA -1.125 43.987 45.100 0.020 0.000 0.790 107 G HN 0.713 nan 8.290 nan 0.000 0.496 108 R N 0.229 120.728 120.500 -0.001 0.000 2.583 108 R HA 0.317 4.656 4.340 -0.000 0.000 0.274 108 R C -0.407 175.891 176.300 -0.003 0.000 0.998 108 R CA 0.661 56.752 56.100 -0.015 0.000 1.081 108 R CB 0.370 30.676 30.300 0.009 0.000 0.940 108 R HN 0.623 nan 8.270 nan 0.000 0.413 109 E N 4.610 124.805 120.200 -0.008 0.000 2.343 109 E HA 0.236 4.586 4.350 -0.000 0.000 0.288 109 E C -1.914 174.705 176.600 0.032 0.000 0.907 109 E CA -0.680 55.731 56.400 0.019 0.000 0.792 109 E CB 0.849 30.569 29.700 0.033 0.000 1.275 109 E HN 0.358 nan 8.360 nan 0.000 0.402 110 L N 2.407 123.655 121.223 0.040 0.000 2.333 110 L HA 0.676 5.016 4.340 -0.000 0.000 0.263 110 L C 0.928 177.832 176.870 0.058 0.000 1.014 110 L CA -0.429 54.444 54.840 0.054 0.000 0.820 110 L CB 1.645 43.730 42.059 0.043 0.000 1.352 110 L HN 0.643 nan 8.230 nan 0.000 0.421 123 E N 0.566 120.776 120.200 0.018 0.000 2.227 123 E HA 0.631 4.981 4.350 -0.000 0.000 0.282 123 E C -1.072 175.540 176.600 0.019 0.000 1.015 123 E CA -0.766 55.645 56.400 0.019 0.000 0.823 123 E CB 1.014 30.727 29.700 0.021 0.000 1.081 123 E HN 0.615 nan 8.360 nan 0.000 0.396 124 I N 5.242 125.823 120.570 0.018 0.000 2.352 124 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 124 I C -1.015 175.114 176.117 0.019 0.000 1.036 124 I CA -0.332 60.979 61.300 0.018 0.000 1.336 124 I CB 0.721 38.731 38.000 0.015 0.000 1.407 124 I HN 0.288 nan 8.210 nan 0.000 0.497 125 V N 8.339 128.266 119.914 0.021 0.000 2.432 125 V HA 0.123 4.243 4.120 -0.000 0.000 0.271 125 V C 0.897 177.003 176.094 0.020 0.000 1.046 125 V CA 0.298 62.611 62.300 0.022 0.000 0.945 125 V CB 0.948 32.787 31.823 0.027 0.000 0.992 125 V HN 0.734 nan 8.190 nan 0.000 0.471 126 V N 2.111 122.036 119.914 0.018 0.000 3.572 126 V HA 0.548 4.668 4.120 -0.000 0.000 0.260 126 V C 0.969 177.071 176.094 0.013 0.000 1.324 126 V CA 0.538 62.847 62.300 0.016 0.000 1.068 126 V CB 0.043 31.875 31.823 0.016 0.000 0.837 126 V HN 0.723 nan 8.190 nan 0.000 0.450 127 A N 1.127 123.954 122.820 0.011 0.000 2.340 127 A HA 0.439 4.759 4.320 -0.000 0.000 0.268 127 A C 0.866 178.450 177.584 -0.000 0.000 1.100 127 A CA 0.239 52.278 52.037 0.003 0.000 0.803 127 A CB 0.272 19.269 19.000 -0.005 0.000 1.043 127 A HN 0.370 nan 8.150 nan 0.000 0.488 128 D N 0.577 120.975 120.400 -0.003 0.000 2.162 128 D HA 0.034 4.673 4.640 -0.000 0.000 0.203 128 D C 0.134 176.386 176.300 -0.080 0.000 0.967 128 D CA 1.535 55.541 54.000 0.010 0.000 0.840 128 D CB 0.126 40.969 40.800 0.071 0.000 0.972 128 D HN 0.522 nan 8.370 nan 0.000 0.482 129 I N 0.988 121.461 120.570 -0.161 0.000 2.420 129 I HA 0.312 4.482 4.170 -0.000 0.000 0.282 129 I C 0.291 176.301 176.117 -0.179 0.000 1.019 129 I CA -0.688 60.376 61.300 -0.393 0.000 1.130 129 I CB 2.096 39.801 38.000 -0.492 0.000 1.262 129 I HN -0.239 nan 8.210 nan 0.000 0.454 130 G N 6.592 115.344 108.800 -0.081 0.000 2.348 130 G HA2 0.706 4.666 3.960 -0.000 0.000 0.312 130 G HA3 0.706 4.666 3.960 -0.000 0.000 0.312 130 G C -0.888 174.015 174.900 0.004 0.000 1.126 130 G CA -0.262 44.833 45.100 -0.009 0.000 0.865 130 G HN 0.371 nan 8.290 nan 0.000 0.474 131 I N 2.824 123.334 120.570 -0.100 0.000 2.436 131 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 131 I C -2.116 173.817 176.117 -0.305 0.000 1.010 131 I CA -2.444 58.676 61.300 -0.300 0.000 1.098 131 I CB 2.923 40.727 38.000 -0.326 0.000 1.266 131 I HN 0.231 nan 8.210 nan 0.000 0.434 132 P HA 0.102 nan 4.420 nan 0.000 0.238 132 P C -0.818 176.449 177.300 -0.054 0.000 1.714 132 P CA 0.191 63.173 63.100 -0.197 0.000 0.908 132 P CB -0.223 31.395 31.700 -0.137 0.000 1.893 133 E N 0.463 120.624 120.200 -0.065 0.000 2.141 133 E HA 0.052 4.402 4.350 -0.000 0.000 0.259 133 E C 0.773 177.378 176.600 0.009 0.000 0.883 133 E CA -0.398 56.011 56.400 0.015 0.000 0.744 133 E CB 0.971 30.677 29.700 0.010 0.000 1.150 133 E HN 0.265 nan 8.360 nan 0.000 0.420 134 E N 2.121 122.338 120.200 0.027 0.000 2.164 134 E HA -0.295 4.055 4.350 -0.000 0.000 0.206 134 E C 1.529 178.150 176.600 0.035 0.000 1.032 134 E CA 2.343 58.760 56.400 0.028 0.000 0.832 134 E CB 0.165 29.882 29.700 0.028 0.000 0.742 134 E HN 0.561 nan 8.360 nan 0.000 0.460 135 T N -1.113 113.467 114.554 0.043 0.000 3.072 135 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 135 T C 1.082 175.835 174.700 0.088 0.000 1.127 135 T CA 0.430 62.571 62.100 0.069 0.000 1.107 135 T CB -0.235 68.687 68.868 0.090 0.000 0.910 135 T HN 0.173 nan 8.240 nan 0.000 0.513 136 S N 1.043 116.766 115.700 0.039 0.000 2.617 136 S HA 0.569 5.039 4.470 -0.000 0.000 0.269 136 S C -0.000 174.691 174.600 0.151 0.000 1.292 136 S CA -0.891 57.332 58.200 0.040 0.000 1.010 136 S CB 1.267 64.360 63.200 -0.178 0.000 0.944 136 S HN 0.271 nan 8.310 nan 0.000 0.536 137 S N 0.939 116.847 115.700 0.347 0.000 2.632 137 S HA 0.300 4.770 4.470 -0.000 0.000 0.271 137 S C 1.119 175.792 174.600 0.121 0.000 1.260 137 S CA -0.976 57.337 58.200 0.189 0.000 1.010 137 S CB 1.069 64.345 63.200 0.126 0.000 0.965 137 S HN 0.753 nan 8.310 nan 0.000 0.534 138 K N 0.653 121.093 120.400 0.066 0.000 2.103 138 K HA -0.106 4.213 4.320 -0.000 0.000 0.207 138 K C 0.189 176.815 176.600 0.045 0.000 1.048 138 K CA 1.240 57.554 56.287 0.044 0.000 0.930 138 K CB 0.006 32.524 32.500 0.030 0.000 0.716 138 K HN 0.557 nan 8.250 nan 0.000 0.444 139 Q N -0.564 119.264 119.800 0.046 0.000 2.674 139 Q HA 0.102 4.442 4.340 -0.000 0.000 0.249 139 Q C -0.416 175.608 176.000 0.039 0.000 1.011 139 Q CA -0.148 55.676 55.803 0.035 0.000 0.734 139 Q CB 1.432 30.179 28.738 0.015 0.000 1.201 139 Q HN 0.245 nan 8.270 nan 0.000 0.498 140 H N 0.619 119.675 119.070 -0.024 0.000 2.337 140 H HA 0.127 4.683 4.556 -0.000 0.000 0.311 140 H C 0.604 175.909 175.328 -0.038 0.000 1.054 140 H CA 1.305 57.337 56.048 -0.026 0.000 1.385 140 H CB 0.733 30.482 29.762 -0.023 0.000 1.437 140 H HN 0.723 nan 8.280 nan 0.000 0.553 141 C N -0.114 119.253 119.300 0.111 0.000 3.288 141 C HA 0.705 5.165 4.460 -0.000 0.000 0.318 141 C C -0.720 174.256 174.990 -0.024 0.000 1.356 141 C CA -0.644 58.388 59.018 0.024 0.000 1.359 141 C CB 1.239 29.021 27.740 0.071 0.000 1.688 141 C HN 0.301 nan 8.230 nan 0.000 0.467 142 V N -0.624 119.241 119.914 -0.081 0.000 2.769 142 V HA 0.742 4.862 4.120 -0.000 0.000 0.312 142 V C -0.586 175.470 176.094 -0.064 0.000 1.061 142 V CA -0.737 61.492 62.300 -0.118 0.000 0.931 142 V CB 1.630 33.243 31.823 -0.350 0.000 1.010 142 V HN 0.912 nan 8.190 nan 0.000 0.433 143 I N 3.146 123.700 120.570 -0.026 0.000 2.328 143 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 143 I C -0.425 175.667 176.117 -0.042 0.000 1.012 143 I CA -0.199 61.059 61.300 -0.070 0.000 1.195 143 I CB 1.541 39.514 38.000 -0.045 0.000 1.350 143 I HN 0.777 nan 8.210 nan 0.000 0.464 144 Q N 6.658 126.399 119.800 -0.098 0.000 2.333 144 Q HA 0.469 4.809 4.340 -0.000 0.000 0.268 144 Q C -1.578 174.333 176.000 -0.147 0.000 1.007 144 Q CA -0.292 55.494 55.803 -0.028 0.000 0.810 144 Q CB 1.117 29.905 28.738 0.083 0.000 1.264 144 Q HN 0.389 nan 8.270 nan 0.000 0.452 145 F N 2.881 122.843 119.950 0.019 0.000 2.394 145 F HA 0.582 5.109 4.527 -0.000 0.000 0.340 145 F C 0.477 176.258 175.800 -0.031 0.000 1.105 145 F CA -0.262 57.714 58.000 -0.039 0.000 1.124 145 F CB 1.261 40.219 39.000 -0.070 0.000 1.145 145 F HN 0.364 nan 8.300 nan 0.000 0.505 146 R N 1.205 121.799 120.500 0.157 0.000 2.725 146 R HA 0.253 4.593 4.340 -0.000 0.000 0.277 146 R C -1.181 175.159 176.300 0.067 0.000 0.987 146 R CA -1.194 54.955 56.100 0.081 0.000 0.901 146 R CB 1.623 31.929 30.300 0.009 0.000 1.207 146 R HN 0.389 nan 8.270 nan 0.000 0.463 147 N N 2.035 120.784 118.700 0.082 0.000 2.719 147 N HA 0.091 4.831 4.740 -0.000 0.000 0.243 147 N C -1.077 174.493 175.510 0.101 0.000 1.104 147 N CA -0.162 52.965 53.050 0.129 0.000 0.981 147 N CB 0.780 39.397 38.487 0.216 0.000 1.290 147 N HN 0.304 nan 8.380 nan 0.000 0.513 148 V N 5.300 125.266 119.914 0.087 0.000 2.338 148 V HA 0.211 4.330 4.120 -0.000 0.000 0.255 148 V C 0.891 177.034 176.094 0.082 0.000 1.082 148 V CA -0.497 61.849 62.300 0.075 0.000 0.951 148 V CB -0.476 31.406 31.823 0.097 0.000 1.102 148 V HN 0.710 nan 8.190 nan 0.000 0.489 149 R N 3.620 124.163 120.500 0.072 0.000 3.405 149 R HA -0.246 4.094 4.340 -0.000 0.000 0.258 149 R C 1.243 177.597 176.300 0.091 0.000 1.030 149 R CA 0.637 56.778 56.100 0.068 0.000 0.691 149 R CB -1.666 28.665 30.300 0.051 0.000 1.093 149 R HN 1.329 nan 8.270 nan 0.000 0.448 150 G N -1.220 107.659 108.800 0.133 0.000 2.176 150 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 150 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 150 G C -0.006 175.049 174.900 0.258 0.000 0.986 150 G CA -0.016 45.191 45.100 0.177 0.000 0.643 150 G HN 0.262 nan 8.290 nan 0.000 0.522 151 I N 1.200 121.886 120.570 0.192 0.000 2.410 151 I HA 0.437 4.607 4.170 -0.000 0.000 0.286 151 I C 0.211 176.319 176.117 -0.014 0.000 1.009 151 I CA -1.442 59.937 61.300 0.131 0.000 1.111 151 I CB 1.276 39.327 38.000 0.086 0.000 1.262 151 I HN 0.121 nan 8.210 nan 0.000 0.443 152 L N 8.453 129.495 121.223 -0.302 0.000 2.477 152 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 152 L C -0.152 176.616 176.870 -0.169 0.000 1.157 152 L CA 0.888 55.425 54.840 -0.505 0.000 0.889 152 L CB -0.198 41.238 42.059 -1.038 0.000 1.158 152 L HN 0.524 nan 8.230 nan 0.000 0.473 153 K N 4.475 124.820 120.400 -0.092 0.000 2.426 153 K HA 0.525 4.845 4.320 -0.000 0.000 0.251 153 K C -1.570 174.863 176.600 -0.278 0.000 0.941 153 K CA -0.761 55.421 56.287 -0.175 0.000 0.808 153 K CB 2.041 34.425 32.500 -0.195 0.000 1.265 153 K HN 0.595 nan 8.250 nan 0.000 0.432 154 C N 2.544 121.499 119.300 -0.575 0.000 2.417 154 C HA 0.664 5.124 4.460 -0.000 0.000 0.324 154 C C -1.344 173.099 174.990 -0.912 0.000 1.240 154 C CA -0.476 58.036 59.018 -0.844 0.000 1.632 154 C CB -0.296 26.767 27.740 -1.128 0.000 2.241 154 C HN 0.746 nan 8.230 nan 0.000 0.499 155 Y N 2.814 122.825 120.300 -0.482 0.000 2.545 155 Y HA 0.640 5.190 4.550 -0.000 0.000 0.348 155 Y C 0.020 175.802 175.900 -0.197 0.000 1.002 155 Y CA -0.735 57.207 58.100 -0.263 0.000 1.039 155 Y CB 1.673 40.058 38.460 -0.125 0.000 1.271 155 Y HN 0.488 nan 8.280 nan 0.000 0.467 156 V N 4.762 124.698 119.914 0.038 0.000 2.581 156 V HA 0.672 4.792 4.120 -0.000 0.000 0.303 156 V C -0.987 175.146 176.094 0.065 0.000 1.041 156 V CA -0.703 61.600 62.300 0.005 0.000 0.907 156 V CB 1.579 33.363 31.823 -0.065 0.000 0.994 156 V HN 0.854 nan 8.190 nan 0.000 0.442 157 M N 4.949 124.550 119.600 0.001 0.000 2.326 157 M HA 0.490 4.970 4.480 -0.000 0.000 0.292 157 M C -1.291 174.952 176.300 -0.095 0.000 1.081 157 M CA -0.596 54.644 55.300 -0.101 0.000 0.919 157 M CB 1.779 34.198 32.600 -0.302 0.000 1.634 157 M HN 0.845 nan 8.290 nan 0.000 0.451 158 D N 3.369 123.711 120.400 -0.097 0.000 2.350 158 D HA 0.252 4.891 4.640 -0.000 0.000 0.249 158 D C -0.316 175.910 176.300 -0.123 0.000 1.119 158 D CA -0.049 53.889 54.000 -0.103 0.000 0.886 158 D CB 0.844 41.582 40.800 -0.104 0.000 1.195 158 D HN 0.681 nan 8.370 nan 0.000 0.437 159 L N 3.187 124.330 121.223 -0.133 0.000 3.001 159 L HA 0.217 4.557 4.340 -0.000 0.000 0.234 159 L C -0.202 176.596 176.870 -0.119 0.000 1.321 159 L CA -0.342 54.436 54.840 -0.103 0.000 1.138 159 L CB -0.376 41.642 42.059 -0.069 0.000 1.503 159 L HN 0.491 nan 8.230 nan 0.000 0.487 160 D N 0.237 120.559 120.400 -0.130 0.000 2.689 160 D HA -0.158 4.482 4.640 -0.000 0.000 0.237 160 D C 0.784 176.999 176.300 -0.142 0.000 1.148 160 D CA 1.149 55.079 54.000 -0.117 0.000 0.656 160 D CB -0.861 39.891 40.800 -0.079 0.000 1.050 160 D HN 0.602 nan 8.370 nan 0.000 0.426 161 S N -2.084 113.469 115.700 -0.244 0.000 2.617 161 S HA 0.411 4.881 4.470 -0.000 0.000 0.259 161 S C 1.671 176.172 174.600 -0.166 0.000 1.301 161 S CA -0.014 57.995 58.200 -0.319 0.000 0.984 161 S CB 1.629 64.281 63.200 -0.913 0.000 0.954 161 S HN 0.075 nan 8.310 nan 0.000 0.572 162 S N 1.536 117.190 115.700 -0.076 0.000 2.338 162 S HA -0.060 4.410 4.470 -0.000 0.000 0.218 162 S C 1.518 176.149 174.600 0.052 0.000 1.032 162 S CA 1.227 59.436 58.200 0.015 0.000 0.999 162 S CB -0.735 62.502 63.200 0.062 0.000 0.905 162 S HN 0.782 nan 8.310 nan 0.000 0.439 163 N N 0.726 119.491 118.700 0.110 0.000 2.422 163 N HA 0.290 5.030 4.740 -0.000 0.000 0.181 163 N C 0.794 176.310 175.510 0.009 0.000 1.080 163 N CA 0.740 53.863 53.050 0.121 0.000 0.893 163 N CB 0.124 38.737 38.487 0.211 0.000 0.973 163 N HN 0.490 nan 8.380 nan 0.000 0.456 164 G N -0.718 108.081 108.800 -0.001 0.000 2.756 164 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.678 164 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.678 164 G C -0.910 174.058 174.900 0.113 0.000 1.349 164 G CA -0.599 44.482 45.100 -0.032 0.000 0.847 164 G HN 0.112 nan 8.290 nan 0.000 0.548 165 T N 0.097 114.683 114.554 0.053 0.000 2.824 165 T HA 0.566 4.916 4.350 -0.000 0.000 0.282 165 T C -0.078 174.632 174.700 0.017 0.000 0.993 165 T CA -0.193 61.964 62.100 0.095 0.000 0.967 165 T CB 1.460 70.384 68.868 0.094 0.000 0.960 165 T HN 0.878 nan 8.240 nan 0.000 0.441 166 C N 3.459 122.764 119.300 0.009 0.000 2.341 166 C HA 0.703 5.162 4.460 -0.000 0.000 0.338 166 C C -0.141 174.848 174.990 -0.002 0.000 1.257 166 C CA -0.808 58.203 59.018 -0.012 0.000 1.883 166 C CB 0.202 27.928 27.740 -0.023 0.000 2.334 166 C HN 0.773 nan 8.230 nan 0.000 0.524 167 L N 5.148 126.367 121.223 -0.007 0.000 2.316 167 L HA 0.454 4.794 4.340 -0.000 0.000 0.280 167 L C 0.159 177.028 176.870 -0.001 0.000 1.006 167 L CA 0.397 55.235 54.840 -0.003 0.000 0.836 167 L CB 0.109 42.161 42.059 -0.012 0.000 1.221 167 L HN 0.747 nan 8.230 nan 0.000 0.418 168 N N 4.812 123.517 118.700 0.008 0.000 2.714 168 N HA -0.267 4.473 4.740 -0.000 0.000 0.252 168 N C 0.152 175.661 175.510 -0.002 0.000 1.014 168 N CA 1.041 54.096 53.050 0.007 0.000 0.735 168 N CB -0.865 37.627 38.487 0.010 0.000 0.924 168 N HN 0.829 nan 8.380 nan 0.000 0.540 169 N N -3.375 115.322 118.700 -0.006 0.000 2.972 169 N HA -0.173 4.567 4.740 -0.000 0.000 0.225 169 N C -0.392 175.104 175.510 -0.023 0.000 0.883 169 N CA 1.207 54.248 53.050 -0.015 0.000 1.010 169 N CB -0.933 37.547 38.487 -0.011 0.000 1.052 169 N HN 0.308 nan 8.380 nan 0.000 0.598 170 V N 1.539 121.441 119.914 -0.020 0.000 2.406 170 V HA 0.306 4.425 4.120 -0.000 0.000 0.272 170 V C 0.702 176.775 176.094 -0.034 0.000 1.043 170 V CA -0.757 61.528 62.300 -0.025 0.000 0.915 170 V CB 1.737 33.550 31.823 -0.017 0.000 0.988 170 V HN 0.074 nan 8.190 nan 0.000 0.466 171 V N 8.404 128.288 119.914 -0.049 0.000 2.446 171 V HA 0.251 4.370 4.120 -0.000 0.000 0.276 171 V C 0.385 176.452 176.094 -0.044 0.000 1.030 171 V CA -0.052 62.213 62.300 -0.059 0.000 1.033 171 V CB 0.267 32.034 31.823 -0.094 0.000 0.993 171 V HN 0.729 nan 8.190 nan 0.000 0.477 172 I N 6.999 127.547 120.570 -0.037 0.000 2.638 172 I HA 0.545 4.714 4.170 -0.000 0.000 0.286 172 I C -1.996 174.096 176.117 -0.041 0.000 1.088 172 I CA -1.866 59.415 61.300 -0.032 0.000 1.397 172 I CB 0.880 38.866 38.000 -0.024 0.000 1.414 172 I HN 0.416 nan 8.210 nan 0.000 0.566 173 P HA 0.159 nan 4.420 nan 0.000 0.271 173 P C 0.174 177.439 177.300 -0.059 0.000 1.216 173 P CA 0.045 63.118 63.100 -0.044 0.000 0.771 173 P CB 0.612 32.291 31.700 -0.035 0.000 0.864 174 G N 1.909 110.669 108.800 -0.067 0.000 2.614 174 G HA2 0.299 4.259 3.960 -0.000 0.000 0.239 174 G HA3 0.299 4.259 3.960 -0.000 0.000 0.239 174 G C 0.551 175.393 174.900 -0.097 0.000 1.240 174 G CA 0.112 45.162 45.100 -0.084 0.000 0.842 174 G HN 0.786 nan 8.290 nan 0.000 0.584 175 A N 0.152 122.898 122.820 -0.124 0.000 2.783 175 A HA -0.190 4.130 4.320 -0.000 0.000 0.292 175 A C 0.773 178.239 177.584 -0.195 0.000 1.495 175 A CA 1.897 53.839 52.037 -0.159 0.000 0.787 175 A CB -1.582 17.347 19.000 -0.118 0.000 1.017 175 A HN 0.954 nan 8.150 nan 0.000 0.516 176 R N -1.423 118.955 120.500 -0.203 0.000 2.564 176 R HA 0.543 4.882 4.340 -0.000 0.000 0.284 176 R C -1.213 174.986 176.300 -0.167 0.000 1.031 176 R CA -0.696 55.301 56.100 -0.170 0.000 0.904 176 R CB 0.929 31.186 30.300 -0.072 0.000 1.199 176 R HN 0.317 nan 8.270 nan 0.000 0.443 177 Y N 4.075 124.345 120.300 -0.051 0.000 2.402 177 Y HA 0.228 4.778 4.550 -0.000 0.000 0.333 177 Y C 0.409 176.358 175.900 0.081 0.000 1.076 177 Y CA -0.096 57.983 58.100 -0.035 0.000 1.299 177 Y CB 0.725 39.020 38.460 -0.274 0.000 1.197 177 Y HN 0.239 nan 8.280 nan 0.000 0.517 178 I N 3.409 124.153 120.570 0.289 0.000 2.389 178 I HA 0.152 4.322 4.170 -0.000 0.000 0.288 178 I C 0.100 176.306 176.117 0.149 0.000 0.999 178 I CA -1.205 60.209 61.300 0.190 0.000 1.129 178 I CB 1.451 39.489 38.000 0.063 0.000 1.288 178 I HN 0.635 nan 8.210 nan 0.000 0.444 179 E N 6.236 126.470 120.200 0.057 0.000 2.366 179 E HA 0.205 4.555 4.350 -0.000 0.000 0.266 179 E C -0.775 175.641 176.600 -0.307 0.000 1.015 179 E CA -0.269 55.910 56.400 -0.369 0.000 0.906 179 E CB 0.774 30.236 29.700 -0.397 0.000 0.979 179 E HN 0.437 nan 8.360 nan 0.000 0.443 180 L N 4.191 125.132 121.223 -0.471 0.000 2.456 180 L HA 0.433 4.773 4.340 -0.000 0.000 0.257 180 L C 0.654 177.385 176.870 -0.231 0.000 1.162 180 L CA -0.255 54.322 54.840 -0.438 0.000 0.808 180 L CB 0.852 42.329 42.059 -0.971 0.000 1.136 180 L HN 0.549 nan 8.230 nan 0.000 0.466 181 R N 0.280 120.781 120.500 0.001 0.000 2.698 181 R HA 0.287 4.626 4.340 -0.000 0.000 0.275 181 R C -0.973 175.538 176.300 0.352 0.000 1.001 181 R CA -0.578 55.618 56.100 0.160 0.000 0.896 181 R CB 2.095 32.438 30.300 0.073 0.000 1.218 181 R HN 0.611 nan 8.270 nan 0.000 0.462 182 S N 1.014 116.895 115.700 0.302 0.000 2.544 182 S HA 0.298 4.768 4.470 -0.000 0.000 0.290 182 S C 1.044 175.718 174.600 0.123 0.000 1.276 182 S CA 1.835 60.131 58.200 0.160 0.000 1.075 182 S CB 0.194 63.422 63.200 0.046 0.000 0.849 182 S HN 0.905 nan 8.310 nan 0.000 0.494 183 G N 4.239 113.106 108.800 0.112 0.000 2.213 183 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 183 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 183 G C -0.262 174.706 174.900 0.114 0.000 0.992 183 G CA -0.064 45.091 45.100 0.092 0.000 0.632 183 G HN 0.685 nan 8.290 nan 0.000 0.511 184 D N 0.699 121.197 120.400 0.164 0.000 2.488 184 D HA 0.400 5.040 4.640 -0.000 0.000 0.238 184 D C 0.517 176.893 176.300 0.127 0.000 1.138 184 D CA 0.410 54.487 54.000 0.128 0.000 0.873 184 D CB 1.589 42.455 40.800 0.111 0.000 1.183 184 D HN 0.205 nan 8.370 nan 0.000 0.458 185 V N 4.378 124.342 119.914 0.083 0.000 2.347 185 V HA 0.276 4.395 4.120 -0.000 0.000 0.280 185 V C 0.364 176.494 176.094 0.060 0.000 1.021 185 V CA -0.688 61.660 62.300 0.080 0.000 0.847 185 V CB 1.069 32.926 31.823 0.057 0.000 0.990 185 V HN 0.308 nan 8.190 nan 0.000 0.444 186 L N 5.390 126.655 121.223 0.069 0.000 2.295 186 L HA 0.687 5.027 4.340 -0.000 0.000 0.285 186 L C 0.370 177.263 176.870 0.038 0.000 1.035 186 L CA -0.185 54.681 54.840 0.043 0.000 0.806 186 L CB 2.062 44.144 42.059 0.038 0.000 1.214 186 L HN 0.783 nan 8.230 nan 0.000 0.426 187 T N -0.031 114.533 114.554 0.018 0.000 2.887 187 T HA 0.503 4.853 4.350 -0.000 0.000 0.288 187 T C 0.375 175.061 174.700 -0.024 0.000 1.021 187 T CA -0.830 61.272 62.100 0.004 0.000 1.000 187 T CB 1.645 70.517 68.868 0.007 0.000 1.034 187 T HN 0.411 nan 8.240 nan 0.000 0.467 188 L N 1.342 122.516 121.223 -0.080 0.000 2.688 188 L HA 0.406 4.746 4.340 -0.000 0.000 0.234 188 L C 0.850 177.674 176.870 -0.077 0.000 1.192 188 L CA -0.200 54.503 54.840 -0.227 0.000 0.984 188 L CB -0.286 41.471 42.059 -0.504 0.000 1.232 188 L HN 0.795 nan 8.230 nan 0.000 0.465 189 S N -0.937 114.765 115.700 0.004 0.000 2.547 189 S HA 0.136 4.606 4.470 -0.000 0.000 0.270 189 S C 0.465 175.015 174.600 -0.083 0.000 1.150 189 S CA -0.617 57.596 58.200 0.021 0.000 0.850 189 S CB 2.000 65.252 63.200 0.087 0.000 1.118 189 S HN 0.317 nan 8.310 nan 0.000 0.461 190 E N 1.756 121.785 120.200 -0.284 0.000 2.112 190 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 190 E C -0.588 175.778 176.600 -0.391 0.000 0.979 190 E CA 0.838 56.975 56.400 -0.438 0.000 0.814 190 E CB -0.009 29.252 29.700 -0.732 0.000 0.762 190 E HN 0.601 nan 8.360 nan 0.000 0.460 191 F N 2.400 122.359 119.950 0.014 0.000 2.434 191 F HA 0.124 4.651 4.527 -0.000 0.000 0.358 191 F C 1.340 177.142 175.800 0.002 0.000 1.136 191 F CA -0.289 57.715 58.000 0.007 0.000 1.157 191 F CB 0.590 39.593 39.000 0.006 0.000 1.167 191 F HN 0.080 nan 8.300 nan 0.000 0.539 192 E N 0.761 121.032 120.200 0.118 0.000 2.273 192 E HA -0.336 4.014 4.350 -0.000 0.000 0.198 192 E C 1.591 178.232 176.600 0.068 0.000 1.002 192 E CA 1.633 58.071 56.400 0.064 0.000 0.828 192 E CB -0.197 29.524 29.700 0.034 0.000 0.747 192 E HN 0.712 nan 8.360 nan 0.000 0.491 193 E N 1.757 122.017 120.200 0.100 0.000 2.097 193 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 193 E C 1.362 177.994 176.600 0.054 0.000 1.000 193 E CA 2.139 58.578 56.400 0.063 0.000 0.804 193 E CB -0.149 29.586 29.700 0.058 0.000 0.740 193 E HN 0.360 nan 8.360 nan 0.000 0.454 194 D N 0.135 120.593 120.400 0.097 0.000 2.234 194 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 194 D C -0.113 176.216 176.300 0.047 0.000 0.962 194 D CA 0.349 54.397 54.000 0.079 0.000 0.855 194 D CB -0.449 40.434 40.800 0.137 0.000 0.951 194 D HN 0.147 nan 8.370 nan 0.000 0.500 195 N N 2.202 120.926 118.700 0.039 0.000 2.427 195 N HA -0.010 4.729 4.740 -0.000 0.000 0.269 195 N C 0.179 175.666 175.510 -0.038 0.000 1.235 195 N CA 0.344 53.401 53.050 0.013 0.000 0.934 195 N CB 1.033 39.526 38.487 0.011 0.000 1.121 195 N HN 0.041 nan 8.380 nan 0.000 0.480 196 D N 0.994 121.356 120.400 -0.064 0.000 2.449 196 D HA 0.070 4.709 4.640 -0.000 0.000 0.210 196 D C -0.351 175.609 176.300 -0.567 0.000 1.094 196 D CA 0.569 54.398 54.000 -0.285 0.000 0.846 196 D CB 0.433 41.042 40.800 -0.318 0.000 1.003 196 D HN 0.442 nan 8.370 nan 0.000 0.504 197 Y N 0.576 120.800 120.300 -0.128 0.000 2.512 197 Y HA 0.431 4.981 4.550 -0.000 0.000 0.348 197 Y C -0.052 175.825 175.900 -0.039 0.000 0.990 197 Y CA -0.984 57.040 58.100 -0.127 0.000 1.033 197 Y CB 1.967 40.290 38.460 -0.229 0.000 1.259 197 Y HN -0.382 nan 8.280 nan 0.000 0.461 198 E N 2.554 122.863 120.200 0.182 0.000 2.210 198 E HA 0.496 4.846 4.350 -0.000 0.000 0.266 198 E C -1.703 175.020 176.600 0.205 0.000 0.883 198 E CA -0.947 55.550 56.400 0.161 0.000 0.761 198 E CB 1.938 31.727 29.700 0.147 0.000 1.156 198 E HN 0.322 nan 8.360 nan 0.000 0.412 199 L N 4.290 125.606 121.223 0.155 0.000 2.277 199 L HA 0.396 4.735 4.340 -0.000 0.000 0.284 199 L C -0.524 176.448 176.870 0.169 0.000 1.028 199 L CA -0.057 54.879 54.840 0.160 0.000 0.835 199 L CB 0.547 42.672 42.059 0.109 0.000 1.215 199 L HN 0.482 nan 8.230 nan 0.000 0.425 200 I N 3.351 124.041 120.570 0.199 0.000 2.312 200 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 200 I C -0.225 176.006 176.117 0.190 0.000 1.008 200 I CA -0.539 60.877 61.300 0.195 0.000 1.226 200 I CB 0.797 38.925 38.000 0.213 0.000 1.371 200 I HN 0.407 nan 8.210 nan 0.000 0.468 201 F N 8.360 128.346 119.950 0.059 0.000 2.472 201 F HA 0.405 4.932 4.527 -0.000 0.000 0.364 201 F C -0.300 175.540 175.800 0.067 0.000 1.090 201 F CA -0.073 57.958 58.000 0.052 0.000 1.188 201 F CB 0.421 39.431 39.000 0.016 0.000 1.105 201 F HN 0.322 nan 8.300 nan 0.000 0.536 202 M N 5.677 124.918 119.600 -0.597 0.000 2.464 202 M HA 0.271 4.751 4.480 -0.000 0.000 0.308 202 M C -0.941 175.001 176.300 -0.597 0.000 1.127 202 M CA -0.575 54.448 55.300 -0.461 0.000 0.913 202 M CB 2.196 34.667 32.600 -0.215 0.000 1.689 202 M HN 0.546 nan 8.290 nan 0.000 0.445 203 N N 0.678 119.116 118.700 -0.437 0.000 2.479 203 N HA 0.633 5.372 4.740 -0.000 0.000 0.285 203 N C -1.203 174.001 175.510 -0.510 0.000 1.075 203 N CA -0.485 52.255 53.050 -0.516 0.000 0.967 203 N CB 1.962 40.244 38.487 -0.342 0.000 1.137 203 N HN 0.257 nan 8.380 nan 0.000 0.472 204 V N 2.280 121.807 119.914 -0.646 0.000 2.789 204 V HA 0.247 4.367 4.120 -0.000 0.000 0.311 204 V C -0.740 174.962 176.094 -0.654 0.000 1.073 204 V CA -0.820 61.176 62.300 -0.506 0.000 0.921 204 V CB 2.003 33.656 31.823 -0.284 0.000 1.009 204 V HN 0.720 nan 8.190 nan 0.000 0.426 205 H N 3.412 122.408 119.070 -0.123 0.000 2.539 205 H HA 0.599 5.154 4.556 -0.000 0.000 0.247 205 H C 0.189 175.474 175.328 -0.070 0.000 1.363 205 H CA 0.213 56.204 56.048 -0.095 0.000 1.371 205 H CB 0.642 30.360 29.762 -0.074 0.000 1.438 205 H HN 0.996 nan 8.280 nan 0.000 0.523 206 H N -1.502 117.556 119.070 -0.020 0.000 2.834 206 H HA 0.884 5.439 4.556 -0.000 0.000 0.369 206 H C -0.459 174.859 175.328 -0.017 0.000 1.174 206 H CA -0.157 55.880 56.048 -0.019 0.000 1.165 206 H CB 1.929 31.664 29.762 -0.045 0.000 1.820 206 H HN 0.963 nan 8.280 nan 0.000 0.558 207 H N 0.000 119.062 119.070 -0.013 0.000 2.539 207 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 207 H CA 0.000 nan 56.048 nan 0.000 1.023 207 H CB 0.000 nan 29.762 nan 0.000 1.292 207 H HN 0.000 nan 8.280 nan 0.000 0.496