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 1f2n_1_A DATA FIRST_RESID 50 DATA SEQUENCE LSSNTWPLHS VEFLADFKRS STSADATTYD CVPFNLPRVW SLARCYSMWK DATA SEQUENCE PTRWDVVYLP EVSATVAGSI EMCFLYDYAD TIPRYTGKMS RTAGFVTSSV DATA SEQUENCE WYGAEGCHLL SGGSARNAVV ASMDCSRVGW KRVTSSIPSS VDPNVVNTIL DATA SEQUENCE PARLAVRSSI KPTVSDTPGK LYVIASMVLR DPVDPTLNT 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 50 L HA 0.000 nan 4.340 nan 0.000 0.249 50 L C 0.000 176.166 176.870 -1.173 0.000 1.165 50 L CA 0.000 54.514 54.840 -0.544 0.000 0.813 50 L CB 0.000 41.904 42.059 -0.258 0.000 0.961 51 S N -1.554 113.707 115.700 -0.732 0.000 2.776 51 S HA 0.697 5.167 4.470 -0.000 0.000 0.292 51 S C -0.012 174.376 174.600 -0.353 0.000 1.187 51 S CA -0.213 57.587 58.200 -0.667 0.000 0.834 51 S CB 1.594 64.599 63.200 -0.325 0.000 1.199 51 S HN 0.607 nan 8.310 nan 0.000 0.514 52 S N 2.200 117.793 115.700 -0.179 0.000 3.430 52 S HA -0.102 4.368 4.470 -0.000 0.000 0.442 52 S C -0.092 174.454 174.600 -0.090 0.000 0.845 52 S CA 0.658 58.808 58.200 -0.083 0.000 1.357 52 S CB -1.998 61.153 63.200 -0.081 0.000 0.925 52 S HN 1.145 nan 8.310 nan 0.000 0.642 53 N N -0.651 118.042 118.700 -0.010 0.000 2.776 53 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 53 N C -0.501 174.987 175.510 -0.038 0.000 1.111 53 N CA 1.604 54.679 53.050 0.042 0.000 0.711 53 N CB -1.835 36.644 38.487 -0.014 0.000 1.065 53 N HN 0.684 nan 8.380 nan 0.000 0.556 54 T N -0.247 114.206 114.554 -0.169 0.000 3.435 54 T HA 0.492 4.842 4.350 -0.000 0.000 0.344 54 T C -1.281 173.123 174.700 -0.493 0.000 1.211 54 T CA -0.517 61.450 62.100 -0.221 0.000 1.104 54 T CB 1.205 69.965 68.868 -0.179 0.000 1.196 54 T HN 0.272 nan 8.240 nan 0.000 0.471 55 W N 2.864 124.163 121.300 -0.002 0.000 3.439 55 W HA 0.474 5.134 4.660 -0.000 0.000 0.323 55 W C -2.741 173.785 176.519 0.011 0.000 1.174 55 W CA -1.749 55.600 57.345 0.006 0.000 1.224 55 W CB 1.115 30.576 29.460 0.001 0.000 1.348 55 W HN 0.407 nan 8.180 nan 0.000 0.498 56 P HA 0.311 nan 4.420 nan 0.000 0.272 56 P C -1.169 176.252 177.300 0.202 0.000 1.223 56 P CA -0.275 62.955 63.100 0.216 0.000 0.784 56 P CB 0.961 32.780 31.700 0.199 0.000 0.923 57 L N 2.634 124.008 121.223 0.252 0.000 2.439 57 L HA 0.398 4.738 4.340 -0.000 0.000 0.270 57 L C -1.160 175.923 176.870 0.355 0.000 0.972 57 L CA -0.238 54.735 54.840 0.221 0.000 0.836 57 L CB 1.088 43.242 42.059 0.157 0.000 1.255 57 L HN 0.428 nan 8.230 nan 0.000 0.404 58 H N 3.420 122.514 119.070 0.040 0.000 2.511 58 H HA 0.714 5.270 4.556 -0.000 0.000 0.328 58 H C -0.839 174.491 175.328 0.003 0.000 1.044 58 H CA -0.908 55.152 56.048 0.019 0.000 1.212 58 H CB 1.742 31.514 29.762 0.017 0.000 1.428 58 H HN 0.620 nan 8.280 nan 0.000 0.483 59 S N 1.922 117.666 115.700 0.073 0.000 2.618 59 S HA 0.479 4.949 4.470 -0.000 0.000 0.277 59 S C -0.861 173.720 174.600 -0.031 0.000 1.138 59 S CA -0.711 57.502 58.200 0.022 0.000 0.844 59 S CB 2.570 65.775 63.200 0.009 0.000 1.127 59 S HN 0.273 nan 8.310 nan 0.000 0.474 60 V N 1.559 121.464 119.914 -0.015 0.000 2.623 60 V HA 0.656 4.776 4.120 -0.000 0.000 0.304 60 V C -0.632 175.477 176.094 0.024 0.000 1.054 60 V CA -0.360 61.930 62.300 -0.017 0.000 0.882 60 V CB 1.791 33.611 31.823 -0.005 0.000 1.002 60 V HN 0.920 nan 8.190 nan 0.000 0.424 61 E N 2.663 122.888 120.200 0.041 0.000 2.392 61 E HA 0.447 4.797 4.350 -0.000 0.000 0.279 61 E C -1.632 175.079 176.600 0.185 0.000 0.964 61 E CA -0.804 55.663 56.400 0.112 0.000 0.777 61 E CB 2.208 31.935 29.700 0.045 0.000 1.249 61 E HN 0.505 nan 8.360 nan 0.000 0.449 62 F N 4.232 124.243 119.950 0.102 0.000 2.538 62 F HA 0.146 4.673 4.527 -0.000 0.000 0.371 62 F C 0.201 175.926 175.800 -0.124 0.000 1.087 62 F CA -0.106 57.858 58.000 -0.059 0.000 1.250 62 F CB 0.696 39.663 39.000 -0.055 0.000 1.110 62 F HN 0.548 nan 8.300 nan 0.000 0.570 63 L N 5.772 126.427 121.223 -0.947 0.000 2.185 63 L HA 0.603 4.943 4.340 -0.000 0.000 0.198 63 L C 0.322 176.566 176.870 -1.045 0.000 1.079 63 L CA 1.394 55.789 54.840 -0.742 0.000 0.780 63 L CB -0.547 41.198 42.059 -0.523 0.000 0.955 63 L HN 0.801 nan 8.230 nan 0.000 0.462 64 A N -1.657 120.298 122.820 -1.442 0.000 2.544 64 A HA 0.488 4.808 4.320 -0.000 0.000 0.291 64 A C -1.691 175.605 177.584 -0.479 0.000 1.055 64 A CA -0.697 50.818 52.037 -0.871 0.000 0.651 64 A CB -0.058 18.735 19.000 -0.345 0.000 1.296 64 A HN 0.066 nan 8.150 nan 0.000 0.431 65 D N 0.497 120.941 120.400 0.073 0.000 2.302 65 D HA 0.464 5.104 4.640 -0.000 0.000 0.248 65 D C -0.573 175.856 176.300 0.214 0.000 1.094 65 D CA 0.431 54.556 54.000 0.207 0.000 0.897 65 D CB 0.663 41.600 40.800 0.229 0.000 1.200 65 D HN 0.364 nan 8.370 nan 0.000 0.429 66 F N 3.462 123.475 119.950 0.104 0.000 2.434 66 F HA 0.200 4.727 4.527 0.000 0.000 0.358 66 F C -0.180 175.692 175.800 0.121 0.000 1.136 66 F CA -0.596 57.477 58.000 0.122 0.000 1.157 66 F CB 0.042 39.166 39.000 0.207 0.000 1.167 66 F HN -0.108 nan 8.300 nan 0.000 0.539 67 K N 7.379 127.707 120.400 -0.120 0.000 2.213 67 K HA 0.356 4.676 4.320 -0.000 0.000 0.270 67 K C -0.246 176.105 176.600 -0.415 0.000 1.002 67 K CA -0.557 55.589 56.287 -0.235 0.000 0.868 67 K CB 1.704 34.181 32.500 -0.040 0.000 1.093 67 K HN 0.680 nan 8.250 nan 0.000 0.454 68 R N 1.208 121.442 120.500 -0.443 0.000 2.229 68 R HA 0.175 4.516 4.340 -0.000 0.000 0.332 68 R C 0.094 176.306 176.300 -0.147 0.000 0.989 68 R CA -0.440 55.459 56.100 -0.335 0.000 0.842 68 R CB 1.509 31.606 30.300 -0.339 0.000 1.119 68 R HN 0.465 nan 8.270 nan 0.000 0.456 69 S N 0.983 116.631 115.700 -0.086 0.000 2.548 69 S HA 0.002 4.472 4.470 -0.000 0.000 0.277 69 S C 1.183 175.764 174.600 -0.032 0.000 1.315 69 S CA -0.320 57.852 58.200 -0.047 0.000 1.050 69 S CB 1.403 64.587 63.200 -0.028 0.000 0.918 69 S HN 0.639 nan 8.310 nan 0.000 0.497 70 S N 2.376 118.061 115.700 -0.025 0.000 2.562 70 S HA 0.009 4.479 4.470 -0.000 0.000 0.221 70 S C 1.578 176.174 174.600 -0.007 0.000 0.975 70 S CA 1.285 59.477 58.200 -0.014 0.000 0.918 70 S CB -0.275 62.917 63.200 -0.012 0.000 0.772 70 S HN 0.949 nan 8.310 nan 0.000 0.531 71 T N -3.071 111.479 114.554 -0.007 0.000 3.057 71 T HA 0.303 4.653 4.350 -0.000 0.000 0.254 71 T C 0.696 175.396 174.700 -0.001 0.000 0.965 71 T CA 0.160 62.258 62.100 -0.003 0.000 0.978 71 T CB -0.093 68.772 68.868 -0.005 0.000 1.169 71 T HN 0.147 nan 8.240 nan 0.000 0.489 72 S N 0.326 116.024 115.700 -0.004 0.000 2.554 72 S HA 0.712 5.182 4.470 -0.000 0.000 0.278 72 S C 0.959 175.564 174.600 0.008 0.000 1.242 72 S CA -0.140 58.059 58.200 -0.001 0.000 1.051 72 S CB 1.143 64.338 63.200 -0.009 0.000 0.986 72 S HN 0.600 nan 8.310 nan 0.000 0.502 73 A N 3.387 126.216 122.820 0.016 0.000 2.303 73 A HA 0.285 4.605 4.320 -0.000 0.000 0.217 73 A C 0.577 178.180 177.584 0.032 0.000 1.205 73 A CA -0.197 51.861 52.037 0.033 0.000 0.875 73 A CB -0.125 18.903 19.000 0.046 0.000 0.910 73 A HN 0.804 nan 8.150 nan 0.000 0.501 74 D N 0.837 121.243 120.400 0.011 0.000 2.382 74 D HA 0.395 5.035 4.640 -0.000 0.000 0.240 74 D C 0.357 176.660 176.300 0.005 0.000 1.146 74 D CA 0.646 54.643 54.000 -0.005 0.000 0.897 74 D CB 1.159 41.944 40.800 -0.026 0.000 1.197 74 D HN 0.299 nan 8.370 nan 0.000 0.432 75 A N 1.574 124.390 122.820 -0.006 0.000 2.316 75 A HA 0.406 4.726 4.320 -0.000 0.000 0.284 75 A C 0.265 177.832 177.584 -0.028 0.000 1.115 75 A CA -0.374 51.668 52.037 0.009 0.000 0.812 75 A CB 0.720 19.721 19.000 0.002 0.000 1.064 75 A HN 0.442 nan 8.150 nan 0.000 0.489 76 T N 1.526 116.073 114.554 -0.011 0.000 2.909 76 T HA 0.487 4.837 4.350 -0.000 0.000 0.289 76 T C 0.161 174.733 174.700 -0.213 0.000 1.005 76 T CA 0.294 62.316 62.100 -0.130 0.000 1.084 76 T CB 0.925 69.729 68.868 -0.106 0.000 0.975 76 T HN 0.622 nan 8.240 nan 0.000 0.509 77 T N 2.583 116.911 114.554 -0.377 0.000 2.829 77 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 77 T C -1.494 172.899 174.700 -0.510 0.000 0.999 77 T CA -0.418 61.502 62.100 -0.300 0.000 0.983 77 T CB 0.373 69.140 68.868 -0.169 0.000 0.968 77 T HN 0.430 nan 8.240 nan 0.000 0.446 78 Y N 1.686 121.958 120.300 -0.046 0.000 2.361 78 Y HA 0.348 4.898 4.550 -0.000 0.000 0.337 78 Y C 0.101 175.969 175.900 -0.052 0.000 0.965 78 Y CA -1.305 56.773 58.100 -0.037 0.000 1.091 78 Y CB 1.174 39.616 38.460 -0.030 0.000 1.182 78 Y HN 0.495 nan 8.280 nan 0.000 0.450 79 D N 2.122 122.549 120.400 0.044 0.000 2.343 79 D HA 0.118 4.758 4.640 -0.000 0.000 0.255 79 D C -0.526 175.675 176.300 -0.165 0.000 1.187 79 D CA -0.013 53.947 54.000 -0.066 0.000 0.875 79 D CB 1.096 41.831 40.800 -0.110 0.000 1.136 79 D HN 0.533 nan 8.370 nan 0.000 0.469 80 C N 3.957 123.075 119.300 -0.304 0.000 2.518 80 C HA 0.299 4.760 4.460 -0.000 0.000 0.456 80 C C 0.568 175.131 174.990 -0.713 0.000 1.016 80 C CA -0.702 57.835 59.018 -0.801 0.000 1.210 80 C CB -2.002 24.942 27.740 -1.326 0.000 1.542 80 C HN 0.330 nan 8.230 nan 0.000 0.545 81 V N -0.101 119.554 119.914 -0.432 0.000 2.925 81 V HA 0.528 4.648 4.120 -0.000 0.000 0.311 81 V C -2.286 173.577 176.094 -0.385 0.000 1.104 81 V CA -2.053 59.986 62.300 -0.435 0.000 0.954 81 V CB 1.570 33.098 31.823 -0.491 0.000 1.022 81 V HN 0.129 nan 8.190 nan 0.000 0.427 82 P HA -0.180 nan 4.420 nan 0.000 0.216 82 P C 1.499 178.820 177.300 0.035 0.000 1.154 82 P CA 1.980 65.000 63.100 -0.134 0.000 0.865 82 P CB -0.177 31.447 31.700 -0.127 0.000 0.789 83 F N -1.417 118.400 119.950 -0.221 0.000 2.583 83 F HA -0.006 4.521 4.527 -0.000 0.000 0.297 83 F C 1.055 176.626 175.800 -0.382 0.000 1.131 83 F CA 0.777 58.323 58.000 -0.756 0.000 1.467 83 F CB -1.588 36.556 39.000 -1.426 0.000 1.097 83 F HN -0.162 nan 8.300 nan 0.000 0.586 84 N N 0.899 119.387 118.700 -0.354 0.000 2.268 84 N HA 0.226 4.966 4.740 -0.000 0.000 0.204 84 N C -0.501 175.011 175.510 0.005 0.000 1.124 84 N CA 0.230 53.193 53.050 -0.145 0.000 0.838 84 N CB 0.319 38.673 38.487 -0.221 0.000 0.994 84 N HN 0.364 nan 8.380 nan 0.000 0.489 85 L N 0.743 121.999 121.223 0.055 0.000 2.490 85 L HA 0.328 4.668 4.340 -0.000 0.000 0.256 85 L C -1.676 175.302 176.870 0.181 0.000 1.089 85 L CA -1.564 53.330 54.840 0.090 0.000 0.916 85 L CB 2.273 44.354 42.059 0.036 0.000 1.188 85 L HN -0.274 nan 8.230 nan 0.000 0.476 86 P HA -0.305 nan 4.420 nan 0.000 0.222 86 P C 1.536 178.979 177.300 0.238 0.000 1.147 86 P CA 1.735 64.979 63.100 0.240 0.000 0.958 86 P CB 0.164 31.969 31.700 0.175 0.000 0.788 87 R N -0.389 120.206 120.500 0.159 0.000 2.070 87 R HA -0.104 4.236 4.340 -0.000 0.000 0.233 87 R C 2.167 178.538 176.300 0.119 0.000 1.137 87 R CA 1.790 57.960 56.100 0.117 0.000 0.945 87 R CB -0.947 29.404 30.300 0.085 0.000 0.845 87 R HN -0.014 nan 8.270 nan 0.000 0.430 88 V N 0.699 120.685 119.914 0.120 0.000 2.380 88 V HA -0.306 3.814 4.120 -0.000 0.000 0.251 88 V C 2.073 178.273 176.094 0.177 0.000 1.063 88 V CA 2.051 64.418 62.300 0.110 0.000 1.055 88 V CB -0.791 31.070 31.823 0.063 0.000 0.657 88 V HN 0.575 nan 8.190 nan 0.000 0.455 89 W N 0.538 121.858 121.300 0.033 0.000 2.338 89 W HA -0.265 4.395 4.660 -0.000 0.000 0.304 89 W C 2.774 179.334 176.519 0.068 0.000 1.212 89 W CA 1.676 59.054 57.345 0.055 0.000 1.264 89 W CB -0.213 29.302 29.460 0.091 0.000 1.142 89 W HN 0.381 nan 8.180 nan 0.000 0.512 90 S N 0.708 116.374 115.700 -0.056 0.000 2.440 90 S HA -0.208 4.262 4.470 -0.000 0.000 0.238 90 S C 1.749 176.245 174.600 -0.173 0.000 1.010 90 S CA 1.653 59.742 58.200 -0.183 0.000 0.972 90 S CB -0.323 62.863 63.200 -0.024 0.000 0.774 90 S HN 0.356 nan 8.310 nan 0.000 0.501 91 L N 0.402 121.583 121.223 -0.070 0.000 2.189 91 L HA 0.313 4.653 4.340 -0.000 0.000 0.199 91 L C 2.953 179.862 176.870 0.065 0.000 1.074 91 L CA 0.853 55.705 54.840 0.020 0.000 0.783 91 L CB -0.747 41.361 42.059 0.081 0.000 0.955 91 L HN 0.310 nan 8.230 nan 0.000 0.460 92 A N 1.173 124.020 122.820 0.046 0.000 1.978 92 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 92 A C 2.271 179.841 177.584 -0.023 0.000 1.170 92 A CA 1.895 53.997 52.037 0.109 0.000 0.636 92 A CB -0.716 18.350 19.000 0.111 0.000 0.810 92 A HN 0.536 nan 8.150 nan 0.000 0.448 93 R N -1.006 119.206 120.500 -0.480 0.000 2.293 93 R HA -0.063 4.277 4.340 -0.000 0.000 0.219 93 R C 1.266 177.390 176.300 -0.294 0.000 1.091 93 R CA 1.467 57.156 56.100 -0.685 0.000 1.004 93 R CB -1.118 28.362 30.300 -1.366 0.000 0.865 93 R HN 0.409 nan 8.270 nan 0.000 0.469 94 C N 0.051 119.234 119.300 -0.195 0.000 2.626 94 C HA 0.283 4.743 4.460 -0.000 0.000 0.266 94 C C -0.180 174.533 174.990 -0.462 0.000 1.317 94 C CA -0.451 58.390 59.018 -0.295 0.000 1.716 94 C CB -1.573 25.968 27.740 -0.331 0.000 1.819 94 C HN 0.355 nan 8.230 nan 0.000 0.578 95 Y N -1.344 118.965 120.300 0.015 0.000 2.536 95 Y HA 0.346 4.896 4.550 -0.000 0.000 0.347 95 Y C 1.187 177.158 175.900 0.119 0.000 1.000 95 Y CA -0.341 57.813 58.100 0.089 0.000 1.051 95 Y CB 1.308 39.861 38.460 0.156 0.000 1.259 95 Y HN -0.200 nan 8.280 nan 0.000 0.468 96 S N 0.887 116.758 115.700 0.285 0.000 2.406 96 S HA 0.123 4.593 4.470 -0.000 0.000 0.224 96 S C 0.205 174.993 174.600 0.314 0.000 1.030 96 S CA 0.846 59.185 58.200 0.232 0.000 0.958 96 S CB 0.018 63.310 63.200 0.152 0.000 0.811 96 S HN 0.608 nan 8.310 nan 0.000 0.489 97 M N 1.483 121.307 119.600 0.373 0.000 2.530 97 M HA 0.484 4.964 4.480 -0.000 0.000 0.307 97 M C -1.412 175.316 176.300 0.713 0.000 1.161 97 M CA -0.616 54.980 55.300 0.494 0.000 0.903 97 M CB 2.099 34.922 32.600 0.372 0.000 1.711 97 M HN 0.446 nan 8.290 nan 0.000 0.451 98 W N 2.175 123.743 121.300 0.448 0.000 3.029 98 W HA 0.793 5.453 4.660 0.000 0.000 0.339 98 W C -2.192 174.340 176.519 0.021 0.000 1.198 98 W CA -1.205 56.319 57.345 0.298 0.000 1.148 98 W CB 1.217 30.810 29.460 0.223 0.000 1.451 98 W HN 0.711 nan 8.180 nan 0.000 0.564 99 K N 3.699 123.801 120.400 -0.497 0.000 2.652 99 K HA 0.356 4.676 4.320 -0.000 0.000 0.249 99 K C -2.782 173.471 176.600 -0.578 0.000 0.986 99 K CA -1.321 54.377 56.287 -0.981 0.000 0.867 99 K CB 2.271 33.803 32.500 -1.614 0.000 1.201 99 K HN 0.075 nan 8.250 nan 0.000 0.450 100 P HA 0.085 nan 4.420 nan 0.000 0.276 100 P C -0.396 176.819 177.300 -0.142 0.000 1.235 100 P CA -0.112 62.905 63.100 -0.139 0.000 0.772 100 P CB 1.744 33.398 31.700 -0.077 0.000 0.871 101 T N 2.074 116.605 114.554 -0.038 0.000 3.000 101 T HA 0.104 4.454 4.350 -0.000 0.000 0.248 101 T C 1.518 176.196 174.700 -0.037 0.000 1.034 101 T CA 0.632 62.690 62.100 -0.069 0.000 1.060 101 T CB 0.294 69.127 68.868 -0.058 0.000 0.983 101 T HN 0.419 nan 8.240 nan 0.000 0.482 102 R N -1.135 119.374 120.500 0.015 0.000 3.199 102 R HA 0.140 4.480 4.340 -0.000 0.000 0.158 102 R C -0.609 175.772 176.300 0.134 0.000 1.302 102 R CA -0.228 55.881 56.100 0.016 0.000 1.139 102 R CB 0.418 30.677 30.300 -0.068 0.000 1.304 102 R HN 0.254 nan 8.270 nan 0.000 0.483 103 W N 4.000 125.289 121.300 -0.019 0.000 3.725 103 W HA -0.207 4.453 4.660 -0.000 0.000 0.438 103 W C -1.903 174.623 176.519 0.012 0.000 1.815 103 W CA 0.991 58.342 57.345 0.010 0.000 0.580 103 W CB -0.901 28.561 29.460 0.003 0.000 2.873 103 W HN 0.357 nan 8.180 nan 0.000 0.641 104 D N 2.497 122.925 120.400 0.048 0.000 2.498 104 D HA 0.583 5.223 4.640 -0.000 0.000 0.247 104 D C -0.572 175.799 176.300 0.118 0.000 1.070 104 D CA -0.440 53.655 54.000 0.158 0.000 0.842 104 D CB 2.182 43.025 40.800 0.072 0.000 1.361 104 D HN -0.119 nan 8.370 nan 0.000 0.484 105 V N 2.324 122.376 119.914 0.230 0.000 2.378 105 V HA 0.332 4.452 4.120 -0.000 0.000 0.288 105 V C -0.005 176.136 176.094 0.080 0.000 1.016 105 V CA -0.767 61.604 62.300 0.117 0.000 0.840 105 V CB 1.674 33.569 31.823 0.119 0.000 0.994 105 V HN 0.298 nan 8.190 nan 0.000 0.431 106 V N 4.940 124.899 119.914 0.074 0.000 2.481 106 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 106 V C -0.599 175.570 176.094 0.124 0.000 1.042 106 V CA -0.842 61.511 62.300 0.087 0.000 0.928 106 V CB 1.347 33.211 31.823 0.069 0.000 0.986 106 V HN 0.764 nan 8.190 nan 0.000 0.462 107 Y N 5.426 125.713 120.300 -0.021 0.000 2.335 107 Y HA 0.661 5.211 4.550 -0.000 0.000 0.339 107 Y C -0.696 175.213 175.900 0.015 0.000 0.987 107 Y CA -0.930 57.148 58.100 -0.037 0.000 1.140 107 Y CB 1.048 39.425 38.460 -0.138 0.000 1.173 107 Y HN 0.550 nan 8.280 nan 0.000 0.486 108 L N 9.991 130.880 121.223 -0.557 0.000 2.319 108 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 108 L C -2.363 174.099 176.870 -0.680 0.000 1.005 108 L CA -2.098 52.474 54.840 -0.448 0.000 0.828 108 L CB 1.974 43.980 42.059 -0.088 0.000 1.227 108 L HN 0.546 nan 8.230 nan 0.000 0.415 109 P HA 0.163 nan 4.420 nan 0.000 0.276 109 P C -0.897 176.368 177.300 -0.059 0.000 1.244 109 P CA -0.335 62.597 63.100 -0.280 0.000 0.801 109 P CB 1.001 32.711 31.700 0.017 0.000 1.006 110 E N 0.189 120.420 120.200 0.051 0.000 4.172 110 E HA 0.379 4.729 4.350 -0.000 0.000 0.197 110 E C -0.431 176.224 176.600 0.091 0.000 1.088 110 E CA -0.673 55.762 56.400 0.058 0.000 1.461 110 E CB -0.110 29.616 29.700 0.043 0.000 1.180 110 E HN 0.209 nan 8.360 nan 0.000 0.419 111 V N -2.351 117.644 119.914 0.135 0.000 3.141 111 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 111 V C 0.296 176.450 176.094 0.101 0.000 1.157 111 V CA -0.697 61.679 62.300 0.128 0.000 1.041 111 V CB 1.467 33.399 31.823 0.181 0.000 1.071 111 V HN 0.272 nan 8.190 nan 0.000 0.441 112 S N 1.139 116.860 115.700 0.036 0.000 2.573 112 S HA 0.445 4.915 4.470 -0.000 0.000 0.277 112 S C 1.255 175.727 174.600 -0.213 0.000 1.346 112 S CA 0.182 58.341 58.200 -0.068 0.000 1.034 112 S CB 0.977 64.135 63.200 -0.070 0.000 0.879 112 S HN 2.148 nan 8.310 nan 0.000 0.528 113 A N 3.128 125.652 122.820 -0.494 0.000 2.264 113 A HA 0.145 4.465 4.320 -0.000 0.000 0.207 113 A C 1.504 178.448 177.584 -1.066 0.000 1.196 113 A CA 1.014 52.249 52.037 -1.336 0.000 0.778 113 A CB -0.920 17.332 19.000 -1.247 0.000 0.779 113 A HN 0.917 nan 8.150 nan 0.000 0.483 114 T N -0.944 113.346 114.554 -0.440 0.000 3.023 114 T HA 0.253 4.603 4.350 -0.000 0.000 0.253 114 T C 0.634 175.332 174.700 -0.003 0.000 1.038 114 T CA 0.367 62.358 62.100 -0.182 0.000 0.962 114 T CB -0.240 68.562 68.868 -0.110 0.000 1.018 114 T HN 0.490 nan 8.240 nan 0.000 0.521 115 V N 1.388 121.343 119.914 0.069 0.000 2.637 115 V HA 0.767 4.887 4.120 -0.000 0.000 0.296 115 V C 0.143 176.415 176.094 0.297 0.000 1.046 115 V CA -1.147 61.263 62.300 0.184 0.000 1.066 115 V CB 0.127 32.076 31.823 0.210 0.000 0.968 115 V HN 0.392 nan 8.190 nan 0.000 0.483 116 A N 4.524 127.462 122.820 0.197 0.000 2.252 116 A HA 0.981 5.301 4.320 -0.000 0.000 0.305 116 A C 0.758 178.435 177.584 0.155 0.000 1.097 116 A CA 0.037 52.183 52.037 0.181 0.000 0.849 116 A CB 0.451 19.523 19.000 0.119 0.000 1.142 116 A HN 2.916 nan 8.150 nan 0.000 0.499 117 G N -1.133 107.738 108.800 0.118 0.000 2.707 117 G HA2 0.446 4.406 3.960 -0.000 0.000 0.686 117 G HA3 0.446 4.406 3.960 -0.000 0.000 0.686 117 G C -0.258 174.690 174.900 0.080 0.000 1.315 117 G CA 0.200 45.357 45.100 0.096 0.000 0.832 117 G HN 2.490 nan 8.290 nan 0.000 0.573 118 S N -1.163 114.572 115.700 0.059 0.000 2.638 118 S HA 0.795 5.265 4.470 -0.000 0.000 0.274 118 S C -0.489 174.090 174.600 -0.034 0.000 1.157 118 S CA -0.232 57.959 58.200 -0.016 0.000 0.826 118 S CB 2.237 65.399 63.200 -0.063 0.000 1.139 118 S HN 1.960 nan 8.310 nan 0.000 0.474 119 I N 0.439 120.848 120.570 -0.269 0.000 2.437 119 I HA 0.570 4.740 4.170 -0.000 0.000 0.298 119 I C -0.906 174.991 176.117 -0.367 0.000 0.984 119 I CA -0.488 60.496 61.300 -0.526 0.000 1.214 119 I CB 1.336 38.520 38.000 -1.360 0.000 1.365 119 I HN 0.836 nan 8.210 nan 0.000 0.469 120 E N 7.786 127.839 120.200 -0.245 0.000 2.222 120 E HA 0.556 4.906 4.350 -0.000 0.000 0.267 120 E C -1.304 175.213 176.600 -0.137 0.000 0.884 120 E CA -0.713 55.622 56.400 -0.110 0.000 0.764 120 E CB 2.485 32.263 29.700 0.130 0.000 1.169 120 E HN 0.556 nan 8.360 nan 0.000 0.413 121 M N 2.063 121.564 119.600 -0.165 0.000 2.501 121 M HA 0.590 5.070 4.480 -0.000 0.000 0.293 121 M C -1.087 175.165 176.300 -0.080 0.000 1.192 121 M CA -0.791 54.406 55.300 -0.172 0.000 0.886 121 M CB 1.959 34.400 32.600 -0.265 0.000 1.710 121 M HN 0.855 nan 8.290 nan 0.000 0.457 122 C N -0.361 118.857 119.300 -0.136 0.000 3.306 122 C HA 0.769 5.229 4.460 -0.000 0.000 0.335 122 C C -1.791 173.062 174.990 -0.228 0.000 1.382 122 C CA -1.126 57.879 59.018 -0.022 0.000 1.254 122 C CB 0.982 28.815 27.740 0.155 0.000 1.555 122 C HN 0.787 nan 8.230 nan 0.000 0.463 123 F N 0.988 120.934 119.950 -0.007 0.000 2.480 123 F HA 0.780 5.307 4.527 0.000 0.000 0.329 123 F C 0.008 175.635 175.800 -0.288 0.000 1.091 123 F CA -0.771 57.099 58.000 -0.216 0.000 0.972 123 F CB 1.698 40.472 39.000 -0.376 0.000 1.150 123 F HN 0.490 nan 8.300 nan 0.000 0.467 124 L N 3.935 125.056 121.223 -0.171 0.000 2.298 124 L HA 0.308 4.648 4.340 -0.000 0.000 0.284 124 L C -0.592 176.136 176.870 -0.237 0.000 1.013 124 L CA -0.493 54.275 54.840 -0.120 0.000 0.824 124 L CB 1.020 43.040 42.059 -0.065 0.000 1.221 124 L HN 0.703 nan 8.230 nan 0.000 0.418 125 Y N 0.016 120.355 120.300 0.064 0.000 2.468 125 Y HA 0.186 4.736 4.550 0.000 0.000 0.268 125 Y C 0.298 176.220 175.900 0.037 0.000 1.177 125 Y CA -0.392 57.729 58.100 0.034 0.000 1.265 125 Y CB 0.330 38.793 38.460 0.005 0.000 1.103 125 Y HN 0.443 nan 8.280 nan 0.000 0.522 126 D N -1.499 118.985 120.400 0.141 0.000 2.736 126 D HA 0.035 4.675 4.640 -0.000 0.000 0.243 126 D C 0.214 176.583 176.300 0.115 0.000 1.304 126 D CA -0.816 53.258 54.000 0.123 0.000 0.934 126 D CB 0.532 41.387 40.800 0.093 0.000 1.382 126 D HN 0.024 nan 8.370 nan 0.000 0.571 127 Y N 3.500 123.805 120.300 0.008 0.000 2.241 127 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 127 Y C 2.009 177.906 175.900 -0.005 0.000 1.166 127 Y CA 2.216 60.314 58.100 -0.004 0.000 1.203 127 Y CB -0.013 38.449 38.460 0.002 0.000 0.977 127 Y HN 0.568 nan 8.280 nan 0.000 0.529 128 A N -0.619 122.233 122.820 0.053 0.000 2.015 128 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 128 A C 0.823 178.368 177.584 -0.065 0.000 1.163 128 A CA 0.806 52.836 52.037 -0.013 0.000 0.646 128 A CB -0.553 18.466 19.000 0.032 0.000 0.806 128 A HN 0.282 nan 8.150 nan 0.000 0.448 129 D N 1.372 121.741 120.400 -0.052 0.000 2.455 129 D HA 0.219 4.859 4.640 -0.000 0.000 0.241 129 D C 0.167 176.404 176.300 -0.104 0.000 1.138 129 D CA 0.607 54.573 54.000 -0.058 0.000 0.877 129 D CB 0.595 41.382 40.800 -0.023 0.000 1.187 129 D HN 0.182 nan 8.370 nan 0.000 0.451 130 T N 2.278 116.775 114.554 -0.094 0.000 2.930 130 T HA 0.196 4.546 4.350 -0.000 0.000 0.306 130 T C 0.993 175.625 174.700 -0.114 0.000 1.045 130 T CA -0.378 61.655 62.100 -0.112 0.000 1.134 130 T CB 0.465 69.271 68.868 -0.103 0.000 0.961 130 T HN 0.162 nan 8.240 nan 0.000 0.545 131 I N 4.484 124.979 120.570 -0.124 0.000 2.471 131 I HA 0.161 4.331 4.170 -0.000 0.000 0.286 131 I C -1.871 174.180 176.117 -0.109 0.000 1.079 131 I CA -2.189 59.044 61.300 -0.111 0.000 1.398 131 I CB 0.370 38.302 38.000 -0.113 0.000 1.403 131 I HN 0.343 nan 8.210 nan 0.000 0.530 132 P HA -0.011 nan 4.420 nan 0.000 0.260 132 P C 0.320 177.558 177.300 -0.104 0.000 1.172 132 P CA -0.002 63.026 63.100 -0.121 0.000 0.760 132 P CB 0.441 32.099 31.700 -0.070 0.000 0.773 133 R N 2.212 122.608 120.500 -0.173 0.000 2.223 133 R HA 0.096 4.436 4.340 -0.000 0.000 0.198 133 R C 0.454 176.780 176.300 0.044 0.000 0.984 133 R CA 0.902 56.944 56.100 -0.097 0.000 1.018 133 R CB -0.088 30.123 30.300 -0.148 0.000 0.945 133 R HN 0.625 nan 8.270 nan 0.000 0.479 134 Y N -4.407 115.879 120.300 -0.024 0.000 2.728 134 Y HA 0.372 4.922 4.550 -0.000 0.000 0.330 134 Y C 1.196 177.077 175.900 -0.033 0.000 1.234 134 Y CA -1.405 56.683 58.100 -0.020 0.000 1.070 134 Y CB 0.036 38.481 38.460 -0.024 0.000 1.300 134 Y HN -0.311 nan 8.280 nan 0.000 0.467 135 T N 0.595 115.300 114.554 0.251 0.000 2.684 135 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 135 T C 1.921 176.658 174.700 0.061 0.000 1.036 135 T CA 2.607 64.769 62.100 0.102 0.000 1.148 135 T CB -0.929 67.941 68.868 0.004 0.000 0.863 135 T HN 0.969 nan 8.240 nan 0.000 0.436 136 G N 1.646 110.496 108.800 0.083 0.000 2.476 136 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 136 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 136 G C 1.615 176.621 174.900 0.177 0.000 1.164 136 G CA 1.016 46.182 45.100 0.110 0.000 0.768 136 G HN 0.442 nan 8.290 nan 0.000 0.560 137 K N -0.595 120.010 120.400 0.342 0.000 2.032 137 K HA -0.014 4.306 4.320 -0.000 0.000 0.209 137 K C 2.741 179.287 176.600 -0.090 0.000 1.048 137 K CA 1.310 57.565 56.287 -0.053 0.000 0.927 137 K CB -0.210 32.085 32.500 -0.342 0.000 0.712 137 K HN 0.188 nan 8.250 nan 0.000 0.441 138 M N 0.718 120.277 119.600 -0.069 0.000 2.067 138 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 138 M C 2.545 178.568 176.300 -0.462 0.000 1.069 138 M CA 1.879 57.123 55.300 -0.092 0.000 1.117 138 M CB -1.252 31.395 32.600 0.078 0.000 1.334 138 M HN 0.202 nan 8.290 nan 0.000 0.407 139 S N 0.182 115.288 115.700 -0.990 0.000 2.440 139 S HA -0.157 4.313 4.470 -0.000 0.000 0.240 139 S C 1.835 176.043 174.600 -0.655 0.000 1.014 139 S CA 1.120 58.311 58.200 -1.681 0.000 0.980 139 S CB -0.449 62.139 63.200 -1.020 0.000 0.775 139 S HN 0.520 nan 8.310 nan 0.000 0.499 140 R N 1.297 121.607 120.500 -0.316 0.000 2.317 140 R HA 0.158 4.498 4.340 -0.000 0.000 0.208 140 R C 0.796 177.069 176.300 -0.045 0.000 0.914 140 R CA 0.771 56.794 56.100 -0.128 0.000 1.060 140 R CB 0.233 30.487 30.300 -0.076 0.000 1.015 140 R HN 0.662 nan 8.270 nan 0.000 0.498 141 T N -2.080 112.460 114.554 -0.023 0.000 2.943 141 T HA 0.620 4.970 4.350 -0.000 0.000 0.284 141 T C 0.340 175.143 174.700 0.172 0.000 1.015 141 T CA -0.861 61.283 62.100 0.074 0.000 1.042 141 T CB 1.802 70.711 68.868 0.068 0.000 1.055 141 T HN 0.105 nan 8.240 nan 0.000 0.500 142 A N 0.917 123.866 122.820 0.215 0.000 2.609 142 A HA 0.452 4.772 4.320 -0.000 0.000 0.232 142 A C 1.763 179.559 177.584 0.354 0.000 1.041 142 A CA 0.497 52.706 52.037 0.287 0.000 0.753 142 A CB -1.465 17.774 19.000 0.400 0.000 0.966 142 A HN 2.476 nan 8.150 nan 0.000 0.510 143 G N 0.774 109.765 108.800 0.319 0.000 2.175 143 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 143 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 143 G C 0.205 175.256 174.900 0.252 0.000 0.979 143 G CA 0.540 45.839 45.100 0.332 0.000 0.663 143 G HN 1.854 nan 8.290 nan 0.000 0.533 144 F N 0.633 120.644 119.950 0.102 0.000 2.635 144 F HA 0.426 4.954 4.527 -0.000 0.000 0.379 144 F C 0.440 176.257 175.800 0.027 0.000 1.094 144 F CA 0.581 58.606 58.000 0.041 0.000 1.300 144 F CB 0.823 39.842 39.000 0.032 0.000 1.035 144 F HN 0.480 nan 8.300 nan 0.000 0.581 145 V N 5.638 124.964 119.914 -0.980 0.000 2.969 145 V HA 0.631 4.751 4.120 -0.000 0.000 0.304 145 V C -1.169 174.353 176.094 -0.953 0.000 1.192 145 V CA 0.175 61.956 62.300 -0.864 0.000 0.962 145 V CB 2.263 33.880 31.823 -0.342 0.000 1.045 145 V HN 1.125 nan 8.190 nan 0.000 0.428 146 T N 3.457 117.573 114.554 -0.730 0.000 2.900 146 T HA 0.815 5.165 4.350 -0.000 0.000 0.303 146 T C -1.223 173.312 174.700 -0.276 0.000 1.142 146 T CA 0.311 62.150 62.100 -0.435 0.000 1.007 146 T CB 1.649 70.364 68.868 -0.255 0.000 1.156 146 T HN 1.818 nan 8.240 nan 0.000 0.490 147 S N 2.095 117.654 115.700 -0.236 0.000 2.543 147 S HA 0.529 4.999 4.470 -0.000 0.000 0.274 147 S C -0.549 173.939 174.600 -0.186 0.000 1.149 147 S CA -0.211 57.879 58.200 -0.184 0.000 0.866 147 S CB 1.535 64.699 63.200 -0.060 0.000 1.111 147 S HN 1.198 nan 8.310 nan 0.000 0.457 148 S N 2.633 118.200 115.700 -0.221 0.000 2.563 148 S HA 0.071 4.541 4.470 -0.000 0.000 0.294 148 S C 1.499 176.007 174.600 -0.153 0.000 1.279 148 S CA 0.066 58.112 58.200 -0.258 0.000 1.069 148 S CB 0.237 63.102 63.200 -0.559 0.000 0.828 148 S HN 1.033 nan 8.310 nan 0.000 0.497 149 V N 6.398 126.301 119.914 -0.019 0.000 2.546 149 V HA -0.138 3.982 4.120 -0.000 0.000 0.254 149 V C 1.817 178.144 176.094 0.388 0.000 1.076 149 V CA 2.198 64.608 62.300 0.182 0.000 1.087 149 V CB -0.715 31.277 31.823 0.280 0.000 0.674 149 V HN 1.022 nan 8.190 nan 0.000 0.470 150 W N -2.164 119.286 121.300 0.251 0.000 3.278 150 W HA 0.250 4.910 4.660 0.000 0.000 0.308 150 W C 0.633 177.280 176.519 0.213 0.000 1.253 150 W CA -0.628 56.844 57.345 0.212 0.000 1.759 150 W CB -0.499 29.047 29.460 0.145 0.000 1.093 150 W HN 0.304 nan 8.180 nan 0.000 0.648 151 Y N 1.189 121.445 120.300 -0.074 0.000 2.419 151 Y HA 0.585 5.135 4.550 -0.000 0.000 0.328 151 Y C 1.047 176.976 175.900 0.048 0.000 1.162 151 Y CA 0.927 58.958 58.100 -0.116 0.000 1.174 151 Y CB 1.830 40.041 38.460 -0.414 0.000 1.228 151 Y HN 0.152 nan 8.280 nan 0.000 0.473 152 G N 1.814 109.999 108.800 -1.025 0.000 2.318 152 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.172 152 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.172 152 G C 0.936 175.573 174.900 -0.438 0.000 1.002 152 G CA 0.080 44.793 45.100 -0.645 0.000 0.697 152 G HN 1.229 nan 8.290 nan 0.000 0.483 153 A N 1.329 123.933 122.820 -0.361 0.000 2.024 153 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 153 A C 2.083 179.492 177.584 -0.293 0.000 1.164 153 A CA 2.153 54.038 52.037 -0.254 0.000 0.643 153 A CB -0.389 18.520 19.000 -0.151 0.000 0.806 153 A HN 0.727 nan 8.150 nan 0.000 0.451 154 E N -0.086 119.911 120.200 -0.337 0.000 2.333 154 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 154 E C 1.504 177.790 176.600 -0.525 0.000 1.007 154 E CA 1.050 57.247 56.400 -0.339 0.000 0.845 154 E CB -0.762 28.817 29.700 -0.200 0.000 0.766 154 E HN 0.498 nan 8.360 nan 0.000 0.507 155 G N 1.759 110.329 108.800 -0.384 0.000 3.181 155 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.219 155 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.219 155 G C 1.563 176.279 174.900 -0.307 0.000 1.182 155 G CA 0.402 45.324 45.100 -0.297 0.000 0.791 155 G HN 0.498 nan 8.290 nan 0.000 0.537 156 C N -0.453 118.609 119.300 -0.397 0.000 2.446 156 C HA 0.041 4.501 4.460 -0.000 0.000 0.279 156 C C 2.362 177.240 174.990 -0.185 0.000 1.366 156 C CA 0.778 59.627 59.018 -0.281 0.000 1.763 156 C CB -1.520 26.069 27.740 -0.252 0.000 1.929 156 C HN 0.720 nan 8.230 nan 0.000 0.509 157 H N 0.215 119.239 119.070 -0.077 0.000 2.546 157 H HA 0.085 4.641 4.556 0.000 0.000 0.277 157 H C 2.098 177.395 175.328 -0.052 0.000 1.004 157 H CA 0.639 56.652 56.048 -0.058 0.000 1.231 157 H CB -0.432 29.305 29.762 -0.041 0.000 1.382 157 H HN 0.483 nan 8.280 nan 0.000 0.580 158 L N 1.092 122.437 121.223 0.203 0.000 2.156 158 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 158 L C 2.133 179.019 176.870 0.026 0.000 1.095 158 L CA 0.624 55.536 54.840 0.120 0.000 0.770 158 L CB -0.085 42.022 42.059 0.080 0.000 0.914 158 L HN 0.292 nan 8.230 nan 0.000 0.439 159 L N -0.547 120.661 121.223 -0.026 0.000 2.201 159 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 159 L C 0.852 177.704 176.870 -0.031 0.000 1.105 159 L CA 0.779 55.582 54.840 -0.062 0.000 0.775 159 L CB -0.291 41.679 42.059 -0.148 0.000 0.913 159 L HN 0.349 nan 8.230 nan 0.000 0.440 160 S N -0.649 115.047 115.700 -0.007 0.000 2.652 160 S HA 0.713 5.183 4.470 -0.000 0.000 0.252 160 S C -0.106 174.505 174.600 0.018 0.000 1.219 160 S CA -0.196 58.005 58.200 0.002 0.000 1.151 160 S CB 1.536 64.732 63.200 -0.007 0.000 1.080 160 S HN 0.457 nan 8.310 nan 0.000 0.481 161 G N 2.198 111.007 108.800 0.015 0.000 2.408 161 G HA2 0.372 4.332 3.960 -0.000 0.000 0.204 161 G HA3 0.372 4.332 3.960 -0.000 0.000 0.204 161 G C -0.007 174.895 174.900 0.003 0.000 1.186 161 G CA -0.019 45.084 45.100 0.005 0.000 1.139 161 G HN 1.698 nan 8.290 nan 0.000 0.563 162 G N -1.728 107.057 108.800 -0.025 0.000 3.187 162 G HA2 0.763 4.723 3.960 -0.000 0.000 0.175 162 G HA3 0.763 4.723 3.960 -0.000 0.000 0.175 162 G C 0.664 175.523 174.900 -0.068 0.000 1.112 162 G CA 1.517 46.602 45.100 -0.024 0.000 0.821 162 G HN 2.659 nan 8.290 nan 0.000 0.636 163 S N -1.834 113.819 115.700 -0.079 0.000 3.634 163 S HA 0.084 4.554 4.470 -0.000 0.000 0.501 163 S C 0.655 175.258 174.600 0.004 0.000 0.789 163 S CA 0.808 58.940 58.200 -0.115 0.000 1.378 163 S CB -1.604 61.397 63.200 -0.332 0.000 0.896 163 S HN 2.348 nan 8.310 nan 0.000 0.703 164 A N 3.088 125.935 122.820 0.045 0.000 2.310 164 A HA 0.245 4.565 4.320 -0.000 0.000 0.230 164 A C 1.917 179.557 177.584 0.094 0.000 1.294 164 A CA 0.376 52.464 52.037 0.086 0.000 0.898 164 A CB -0.329 18.705 19.000 0.057 0.000 0.917 164 A HN 0.820 nan 8.150 nan 0.000 0.491 165 R N 0.396 120.951 120.500 0.092 0.000 2.174 165 R HA -0.155 4.185 4.340 -0.000 0.000 0.253 165 R C 0.039 176.409 176.300 0.117 0.000 1.165 165 R CA 1.512 57.664 56.100 0.086 0.000 0.984 165 R CB -0.110 30.227 30.300 0.063 0.000 0.873 165 R HN 0.522 nan 8.270 nan 0.000 0.456 166 N N -1.117 117.675 118.700 0.153 0.000 2.307 166 N HA 0.168 4.908 4.740 -0.000 0.000 0.248 166 N C -0.737 174.842 175.510 0.115 0.000 1.322 166 N CA 0.021 53.171 53.050 0.166 0.000 0.861 166 N CB 1.331 39.919 38.487 0.167 0.000 1.303 166 N HN 0.075 nan 8.380 nan 0.000 0.498 167 A N 0.264 123.137 122.820 0.088 0.000 2.296 167 A HA 0.544 4.864 4.320 -0.000 0.000 0.264 167 A C 0.302 177.932 177.584 0.078 0.000 1.097 167 A CA -0.146 51.914 52.037 0.038 0.000 0.811 167 A CB 0.718 19.746 19.000 0.046 0.000 1.072 167 A HN -0.015 nan 8.150 nan 0.000 0.495 168 V N 2.033 121.984 119.914 0.062 0.000 2.235 168 V HA 0.315 4.435 4.120 -0.000 0.000 0.266 168 V C -0.556 175.572 176.094 0.055 0.000 1.055 168 V CA -0.181 62.166 62.300 0.079 0.000 0.844 168 V CB 0.395 32.308 31.823 0.149 0.000 1.097 168 V HN 0.588 nan 8.190 nan 0.000 0.453 169 V N 2.384 122.324 119.914 0.043 0.000 2.667 169 V HA 0.852 4.972 4.120 -0.000 0.000 0.308 169 V C 0.360 176.495 176.094 0.068 0.000 1.048 169 V CA -0.729 61.608 62.300 0.061 0.000 0.928 169 V CB 1.959 33.826 31.823 0.073 0.000 1.004 169 V HN 0.713 nan 8.190 nan 0.000 0.444 170 A N 2.445 125.340 122.820 0.125 0.000 2.293 170 A HA 0.707 5.027 4.320 -0.000 0.000 0.312 170 A C -0.011 177.903 177.584 0.550 0.000 1.309 170 A CA -0.347 51.822 52.037 0.220 0.000 0.839 170 A CB 0.622 19.623 19.000 0.003 0.000 1.155 170 A HN 0.714 nan 8.150 nan 0.000 0.501 171 S N 2.885 118.833 115.700 0.413 0.000 2.499 171 S HA 0.455 4.925 4.470 -0.000 0.000 0.279 171 S C 0.106 174.703 174.600 -0.005 0.000 1.219 171 S CA -0.394 57.955 58.200 0.248 0.000 1.062 171 S CB 1.001 64.273 63.200 0.119 0.000 0.978 171 S HN 0.818 nan 8.310 nan 0.000 0.489 172 M N 2.832 122.153 119.600 -0.463 0.000 2.249 172 M HA 0.216 4.696 4.480 -0.000 0.000 0.351 172 M C -0.610 175.556 176.300 -0.223 0.000 1.180 172 M CA -0.476 54.300 55.300 -0.873 0.000 1.127 172 M CB 0.704 32.645 32.600 -1.099 0.000 1.546 172 M HN 0.451 nan 8.290 nan 0.000 0.461 173 D N 3.708 124.079 120.400 -0.047 0.000 2.348 173 D HA 0.127 4.767 4.640 -0.000 0.000 0.259 173 D C 0.081 176.314 176.300 -0.113 0.000 1.296 173 D CA -0.095 53.838 54.000 -0.111 0.000 0.931 173 D CB 0.314 40.936 40.800 -0.295 0.000 1.067 173 D HN 0.646 nan 8.370 nan 0.000 0.503 174 C N 2.081 121.318 119.300 -0.104 0.000 2.674 174 C HA 0.082 4.542 4.460 -0.000 0.000 0.276 174 C C 1.178 176.084 174.990 -0.139 0.000 1.300 174 C CA 0.013 58.960 59.018 -0.117 0.000 1.732 174 C CB -0.988 26.701 27.740 -0.084 0.000 2.076 174 C HN 0.714 nan 8.230 nan 0.000 0.548 175 S N 1.793 117.421 115.700 -0.120 0.000 2.563 175 S HA 0.141 4.611 4.470 -0.000 0.000 0.284 175 S C 0.624 175.144 174.600 -0.134 0.000 1.331 175 S CA 0.205 58.336 58.200 -0.115 0.000 1.047 175 S CB 0.058 63.203 63.200 -0.092 0.000 0.859 175 S HN 0.642 nan 8.310 nan 0.000 0.514 176 R N -1.318 119.106 120.500 -0.126 0.000 3.758 176 R HA -0.124 4.216 4.340 -0.000 0.000 0.299 176 R C -0.977 175.234 176.300 -0.148 0.000 1.182 176 R CA 0.707 56.733 56.100 -0.123 0.000 0.809 176 R CB -2.946 27.288 30.300 -0.109 0.000 1.249 176 R HN 0.505 nan 8.270 nan 0.000 0.497 177 V N 0.700 120.501 119.914 -0.190 0.000 2.347 177 V HA 0.522 4.642 4.120 -0.000 0.000 0.280 177 V C 1.357 177.277 176.094 -0.290 0.000 1.021 177 V CA 0.119 62.284 62.300 -0.225 0.000 0.847 177 V CB 1.678 33.343 31.823 -0.263 0.000 0.990 177 V HN 0.410 nan 8.190 nan 0.000 0.444 178 G N 3.169 111.828 108.800 -0.234 0.000 2.535 178 G HA2 0.315 4.275 3.960 -0.000 0.000 0.282 178 G HA3 0.315 4.275 3.960 -0.000 0.000 0.282 178 G C -0.882 173.814 174.900 -0.340 0.000 1.350 178 G CA -0.666 44.296 45.100 -0.230 0.000 1.039 178 G HN 0.648 nan 8.290 nan 0.000 0.509 179 W N 0.887 122.107 121.300 -0.134 0.000 2.308 179 W HA 0.375 5.035 4.660 -0.000 0.000 0.324 179 W C 0.495 176.938 176.519 -0.126 0.000 1.387 179 W CA -0.082 57.183 57.345 -0.133 0.000 1.250 179 W CB 0.758 30.185 29.460 -0.055 0.000 1.257 179 W HN -0.007 nan 8.180 nan 0.000 0.554 180 K N 4.332 124.728 120.400 -0.007 0.000 2.318 180 K HA 0.452 4.772 4.320 -0.000 0.000 0.249 180 K C -0.034 176.746 176.600 0.300 0.000 0.942 180 K CA -1.200 55.120 56.287 0.054 0.000 0.808 180 K CB 1.498 33.930 32.500 -0.112 0.000 1.189 180 K HN 0.356 nan 8.250 nan 0.000 0.428 181 R N 0.912 121.595 120.500 0.305 0.000 2.491 181 R HA 0.188 4.528 4.340 -0.000 0.000 0.283 181 R C 0.143 176.729 176.300 0.477 0.000 1.072 181 R CA -0.605 55.705 56.100 0.350 0.000 1.048 181 R CB -0.022 30.418 30.300 0.234 0.000 0.983 181 R HN 0.245 nan 8.270 nan 0.000 0.450 182 V N 3.252 123.463 119.914 0.495 0.000 2.572 182 V HA 0.092 4.212 4.120 -0.000 0.000 0.291 182 V C 0.943 177.266 176.094 0.380 0.000 1.039 182 V CA 0.313 62.879 62.300 0.444 0.000 1.055 182 V CB 1.035 33.093 31.823 0.392 0.000 0.969 182 V HN 0.994 nan 8.190 nan 0.000 0.482 183 T N 0.529 115.310 114.554 0.378 0.000 2.901 183 T HA 0.420 4.770 4.350 -0.000 0.000 0.293 183 T C 0.597 175.392 174.700 0.158 0.000 1.084 183 T CA -0.014 62.248 62.100 0.271 0.000 1.008 183 T CB 1.897 70.883 68.868 0.197 0.000 1.170 183 T HN 0.615 nan 8.240 nan 0.000 0.509 184 S N -0.043 115.604 115.700 -0.088 0.000 2.556 184 S HA 0.425 4.895 4.470 -0.000 0.000 0.216 184 S C 0.771 174.658 174.600 -1.189 0.000 0.970 184 S CA 0.182 58.052 58.200 -0.551 0.000 0.912 184 S CB -0.646 62.475 63.200 -0.131 0.000 0.790 184 S HN 1.462 nan 8.310 nan 0.000 0.504 185 S N 0.204 115.377 115.700 -0.879 0.000 2.703 185 S HA 0.691 5.161 4.470 -0.000 0.000 0.273 185 S C -1.728 172.773 174.600 -0.167 0.000 1.178 185 S CA -1.114 56.598 58.200 -0.813 0.000 0.838 185 S CB 0.394 63.324 63.200 -0.451 0.000 1.178 185 S HN 0.255 nan 8.310 nan 0.000 0.494 186 I N 1.705 122.248 120.570 -0.046 0.000 2.545 186 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 186 I C -2.429 173.661 176.117 -0.046 0.000 1.040 186 I CA -2.276 59.032 61.300 0.014 0.000 1.068 186 I CB 2.665 40.704 38.000 0.065 0.000 1.251 186 I HN 0.563 nan 8.210 nan 0.000 0.424 187 P HA 0.109 nan 4.420 nan 0.000 0.238 187 P C 0.736 177.996 177.300 -0.067 0.000 1.794 187 P CA -0.258 62.809 63.100 -0.055 0.000 1.088 187 P CB 0.372 32.045 31.700 -0.045 0.000 1.923 188 S N 1.324 117.008 115.700 -0.028 0.000 2.419 188 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 188 S C 1.567 176.225 174.600 0.097 0.000 1.016 188 S CA 1.255 59.483 58.200 0.048 0.000 0.974 188 S CB -0.924 62.329 63.200 0.089 0.000 0.786 188 S HN 0.415 nan 8.310 nan 0.000 0.492 189 S N 0.223 115.953 115.700 0.049 0.000 2.605 189 S HA 0.386 4.856 4.470 -0.000 0.000 0.217 189 S C 0.392 175.019 174.600 0.045 0.000 0.958 189 S CA -0.524 57.705 58.200 0.049 0.000 0.919 189 S CB -0.332 62.885 63.200 0.027 0.000 0.780 189 S HN 0.308 nan 8.310 nan 0.000 0.507 190 V N 1.500 121.439 119.914 0.042 0.000 3.211 190 V HA 0.330 4.450 4.120 -0.000 0.000 0.319 190 V C 0.477 176.606 176.094 0.059 0.000 1.096 190 V CA -1.243 61.077 62.300 0.033 0.000 1.029 190 V CB 1.148 32.973 31.823 0.003 0.000 1.137 190 V HN 0.397 nan 8.190 nan 0.000 0.453 191 D N 1.699 122.127 120.400 0.047 0.000 2.488 191 D HA 0.016 4.656 4.640 -0.000 0.000 0.238 191 D C -1.681 174.670 176.300 0.085 0.000 1.138 191 D CA -0.938 53.099 54.000 0.061 0.000 0.873 191 D CB 1.816 42.641 40.800 0.041 0.000 1.183 191 D HN 0.200 nan 8.370 nan 0.000 0.458 192 P HA -0.151 nan 4.420 nan 0.000 0.217 192 P C 0.880 178.250 177.300 0.117 0.000 1.148 192 P CA 0.969 64.205 63.100 0.226 0.000 0.828 192 P CB 0.213 32.043 31.700 0.216 0.000 0.783 193 N N -0.859 117.886 118.700 0.075 0.000 2.289 193 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 193 N C 1.670 177.197 175.510 0.028 0.000 1.016 193 N CA 0.878 53.957 53.050 0.049 0.000 0.872 193 N CB -0.752 37.758 38.487 0.039 0.000 0.973 193 N HN 0.082 nan 8.380 nan 0.000 0.433 194 V N 0.747 120.671 119.914 0.017 0.000 2.379 194 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 194 V C 2.430 178.507 176.094 -0.029 0.000 1.044 194 V CA 0.919 63.219 62.300 0.000 0.000 1.036 194 V CB -0.308 31.514 31.823 -0.002 0.000 0.664 194 V HN 0.028 nan 8.190 nan 0.000 0.453 195 V N 0.644 120.509 119.914 -0.082 0.000 2.407 195 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 195 V C 2.017 178.046 176.094 -0.109 0.000 1.055 195 V CA 2.332 64.512 62.300 -0.199 0.000 1.049 195 V CB -1.062 30.410 31.823 -0.586 0.000 0.662 195 V HN 0.645 nan 8.190 nan 0.000 0.455 196 N N -0.403 118.281 118.700 -0.028 0.000 2.430 196 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 196 N C 1.667 177.189 175.510 0.019 0.000 1.032 196 N CA 1.426 54.488 53.050 0.021 0.000 0.893 196 N CB -0.128 38.391 38.487 0.054 0.000 0.957 196 N HN 0.459 nan 8.380 nan 0.000 0.442 197 T N 0.920 115.484 114.554 0.016 0.000 2.788 197 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 197 T C 1.873 176.607 174.700 0.056 0.000 1.044 197 T CA 1.017 63.136 62.100 0.032 0.000 1.139 197 T CB -0.076 68.812 68.868 0.034 0.000 0.867 197 T HN 0.426 nan 8.240 nan 0.000 0.454 198 I N -2.281 118.325 120.570 0.061 0.000 4.035 198 I HA 0.420 4.590 4.170 -0.000 0.000 0.321 198 I C 0.199 176.397 176.117 0.136 0.000 1.289 198 I CA -0.157 61.221 61.300 0.129 0.000 1.236 198 I CB 0.255 38.337 38.000 0.137 0.000 1.076 198 I HN -0.062 nan 8.210 nan 0.000 0.418 199 L N 3.342 124.595 121.223 0.050 0.000 2.297 199 L HA 0.574 4.914 4.340 -0.000 0.000 0.277 199 L C -1.813 175.065 176.870 0.013 0.000 1.040 199 L CA -2.267 52.589 54.840 0.027 0.000 0.867 199 L CB 0.688 42.730 42.059 -0.028 0.000 1.244 199 L HN -0.132 nan 8.230 nan 0.000 0.433 200 P HA -0.024 nan 4.420 nan 0.000 0.216 200 P C -0.344 176.938 177.300 -0.029 0.000 1.153 200 P CA 1.390 64.460 63.100 -0.051 0.000 0.858 200 P CB 0.324 31.935 31.700 -0.148 0.000 0.789 201 A N -2.618 120.124 122.820 -0.131 0.000 2.544 201 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 201 A C -1.305 176.187 177.584 -0.153 0.000 1.055 201 A CA -0.718 51.185 52.037 -0.224 0.000 0.651 201 A CB 0.848 19.517 19.000 -0.552 0.000 1.296 201 A HN -0.161 nan 8.150 nan 0.000 0.431 202 R N -0.306 120.134 120.500 -0.100 0.000 2.599 202 R HA 0.585 4.925 4.340 -0.000 0.000 0.295 202 R C -1.373 174.917 176.300 -0.018 0.000 0.963 202 R CA -0.773 55.311 56.100 -0.027 0.000 0.883 202 R CB 2.066 32.360 30.300 -0.011 0.000 1.171 202 R HN 0.655 nan 8.270 nan 0.000 0.450 203 L N 2.274 123.481 121.223 -0.028 0.000 2.276 203 L HA 0.538 4.878 4.340 -0.000 0.000 0.286 203 L C -0.768 176.038 176.870 -0.107 0.000 1.061 203 L CA 0.103 54.770 54.840 -0.288 0.000 0.807 203 L CB 1.395 43.311 42.059 -0.238 0.000 1.177 203 L HN 0.752 nan 8.230 nan 0.000 0.429 204 A N 5.688 128.395 122.820 -0.188 0.000 2.271 204 A HA 0.715 5.035 4.320 -0.000 0.000 0.317 204 A C -0.996 176.559 177.584 -0.048 0.000 1.245 204 A CA -0.527 51.466 52.037 -0.072 0.000 0.857 204 A CB 0.849 19.807 19.000 -0.071 0.000 1.175 204 A HN 0.541 nan 8.150 nan 0.000 0.512 205 V N 3.264 123.212 119.914 0.057 0.000 2.495 205 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 205 V C 0.246 176.414 176.094 0.124 0.000 1.031 205 V CA -0.591 61.747 62.300 0.064 0.000 0.871 205 V CB 1.571 33.500 31.823 0.177 0.000 0.988 205 V HN 0.984 nan 8.190 nan 0.000 0.432 206 R N 1.769 122.331 120.500 0.103 0.000 2.771 206 R HA 0.626 4.966 4.340 -0.000 0.000 0.274 206 R C -0.933 175.507 176.300 0.233 0.000 0.987 206 R CA -0.403 55.795 56.100 0.162 0.000 0.908 206 R CB 2.215 32.577 30.300 0.104 0.000 1.213 206 R HN 0.714 nan 8.270 nan 0.000 0.468 207 S N 0.239 116.092 115.700 0.255 0.000 2.442 207 S HA 0.101 4.571 4.470 -0.000 0.000 0.297 207 S C 0.785 175.472 174.600 0.144 0.000 1.131 207 S CA -0.490 57.872 58.200 0.271 0.000 1.092 207 S CB 1.189 64.492 63.200 0.172 0.000 0.998 207 S HN 0.653 nan 8.310 nan 0.000 0.478 208 S N 4.498 120.272 115.700 0.122 0.000 2.720 208 S HA 0.325 4.795 4.470 -0.000 0.000 0.222 208 S C 0.283 174.922 174.600 0.066 0.000 0.958 208 S CA -0.083 58.166 58.200 0.082 0.000 0.943 208 S CB -0.716 62.523 63.200 0.064 0.000 0.779 208 S HN 0.674 nan 8.310 nan 0.000 0.526 209 I N -0.266 120.346 120.570 0.071 0.000 2.842 209 I HA 0.319 4.489 4.170 -0.000 0.000 0.297 209 I C -1.250 174.890 176.117 0.039 0.000 1.380 209 I CA -0.681 60.650 61.300 0.051 0.000 1.018 209 I CB 2.378 40.411 38.000 0.056 0.000 1.311 209 I HN -0.142 nan 8.210 nan 0.000 0.439 210 K N 6.451 126.867 120.400 0.027 0.000 2.268 210 K HA 0.419 4.739 4.320 -0.000 0.000 0.276 210 K C -2.325 174.281 176.600 0.011 0.000 1.080 210 K CA -1.485 54.811 56.287 0.014 0.000 0.910 210 K CB 0.865 33.373 32.500 0.012 0.000 1.163 210 K HN 0.226 nan 8.250 nan 0.000 0.465 211 P HA 0.042 nan 4.420 nan 0.000 0.274 211 P C 0.308 177.610 177.300 0.003 0.000 1.256 211 P CA -0.283 62.821 63.100 0.006 0.000 0.795 211 P CB 0.822 32.519 31.700 -0.005 0.000 1.038 212 T N -0.882 113.676 114.554 0.007 0.000 2.833 212 T HA 0.002 4.352 4.350 -0.000 0.000 0.269 212 T C 0.924 175.624 174.700 -0.000 0.000 1.054 212 T CA 1.257 63.360 62.100 0.005 0.000 1.135 212 T CB -0.369 68.503 68.868 0.007 0.000 0.869 212 T HN 0.501 nan 8.240 nan 0.000 0.466 213 V N -1.758 118.154 119.914 -0.003 0.000 2.925 213 V HA 0.630 4.750 4.120 -0.000 0.000 0.311 213 V C -0.290 175.794 176.094 -0.016 0.000 1.104 213 V CA -1.454 60.842 62.300 -0.007 0.000 0.954 213 V CB 2.023 33.843 31.823 -0.004 0.000 1.022 213 V HN -0.029 nan 8.190 nan 0.000 0.427 214 S N 3.420 119.108 115.700 -0.021 0.000 2.558 214 S HA 0.347 4.817 4.470 -0.000 0.000 0.293 214 S C -0.191 174.387 174.600 -0.037 0.000 1.292 214 S CA 0.712 58.891 58.200 -0.036 0.000 1.063 214 S CB -0.267 62.916 63.200 -0.029 0.000 0.831 214 S HN 1.241 nan 8.310 nan 0.000 0.499 215 D N 0.192 120.555 120.400 -0.062 0.000 2.622 215 D HA 0.339 4.979 4.640 -0.000 0.000 0.255 215 D C -1.076 175.168 176.300 -0.093 0.000 1.246 215 D CA -0.636 53.334 54.000 -0.051 0.000 0.795 215 D CB 1.389 42.173 40.800 -0.026 0.000 1.369 215 D HN 0.329 nan 8.370 nan 0.000 0.425 216 T N 0.357 114.887 114.554 -0.041 0.000 2.934 216 T HA 0.494 4.844 4.350 -0.000 0.000 0.328 216 T C -2.026 172.716 174.700 0.070 0.000 1.068 216 T CA -1.521 60.563 62.100 -0.027 0.000 1.018 216 T CB 1.011 69.898 68.868 0.031 0.000 1.009 216 T HN 0.185 nan 8.240 nan 0.000 0.471 217 P HA 0.286 nan 4.420 nan 0.000 0.225 217 P C 0.713 178.223 177.300 0.349 0.000 1.156 217 P CA 0.469 63.729 63.100 0.267 0.000 0.787 217 P CB 0.234 32.147 31.700 0.355 0.000 0.802 218 G N -1.505 107.559 108.800 0.439 0.000 2.619 218 G HA2 0.545 4.505 3.960 -0.000 0.000 0.305 218 G HA3 0.545 4.505 3.960 -0.000 0.000 0.305 218 G C -1.771 173.292 174.900 0.272 0.000 1.330 218 G CA -0.686 44.562 45.100 0.247 0.000 0.789 218 G HN -0.123 nan 8.290 nan 0.000 0.487 219 K N -0.674 119.774 120.400 0.081 0.000 2.395 219 K HA 0.669 4.989 4.320 -0.000 0.000 0.247 219 K C -1.100 175.427 176.600 -0.122 0.000 0.973 219 K CA -0.762 55.552 56.287 0.046 0.000 0.828 219 K CB 2.740 35.273 32.500 0.054 0.000 1.272 219 K HN 0.270 nan 8.250 nan 0.000 0.439 220 L N 2.388 123.408 121.223 -0.339 0.000 2.296 220 L HA 0.471 4.811 4.340 -0.000 0.000 0.286 220 L C -1.180 175.323 176.870 -0.612 0.000 1.023 220 L CA -0.872 53.764 54.840 -0.340 0.000 0.812 220 L CB 0.500 42.342 42.059 -0.362 0.000 1.223 220 L HN 0.492 nan 8.230 nan 0.000 0.421 221 Y N 1.833 122.055 120.300 -0.129 0.000 2.364 221 Y HA 0.465 5.015 4.550 -0.000 0.000 0.340 221 Y C 0.027 175.844 175.900 -0.138 0.000 0.975 221 Y CA -0.864 57.169 58.100 -0.112 0.000 1.089 221 Y CB 2.159 40.597 38.460 -0.036 0.000 1.192 221 Y HN 0.165 nan 8.280 nan 0.000 0.454 222 V N 5.276 125.153 119.914 -0.062 0.000 2.465 222 V HA 0.314 4.434 4.120 -0.000 0.000 0.279 222 V C -0.049 175.916 176.094 -0.214 0.000 1.045 222 V CA -0.560 61.610 62.300 -0.216 0.000 0.938 222 V CB 1.130 32.707 31.823 -0.410 0.000 0.986 222 V HN 0.604 nan 8.190 nan 0.000 0.467 223 I N 5.068 125.493 120.570 -0.241 0.000 2.460 223 I HA 0.534 4.704 4.170 -0.000 0.000 0.277 223 I C 0.382 176.331 176.117 -0.280 0.000 1.057 223 I CA -0.182 61.008 61.300 -0.184 0.000 1.179 223 I CB 1.076 39.023 38.000 -0.089 0.000 1.329 223 I HN 0.656 nan 8.210 nan 0.000 0.478 224 A N 3.873 126.481 122.820 -0.354 0.000 2.295 224 A HA 0.838 5.158 4.320 -0.000 0.000 0.318 224 A C -0.195 177.307 177.584 -0.137 0.000 1.134 224 A CA -0.377 51.463 52.037 -0.330 0.000 0.827 224 A CB 1.198 19.869 19.000 -0.548 0.000 1.136 224 A HN 0.490 nan 8.150 nan 0.000 0.493 225 S N 0.957 116.620 115.700 -0.062 0.000 2.736 225 S HA 0.641 5.111 4.470 -0.000 0.000 0.285 225 S C -0.482 174.156 174.600 0.063 0.000 1.163 225 S CA -0.500 57.649 58.200 -0.085 0.000 1.025 225 S CB 0.827 63.822 63.200 -0.341 0.000 1.030 225 S HN 0.865 nan 8.310 nan 0.000 0.486 226 M N 1.944 121.634 119.600 0.151 0.000 2.716 226 M HA 0.890 5.370 4.480 -0.000 0.000 0.278 226 M C -1.547 174.846 176.300 0.155 0.000 1.281 226 M CA -1.099 54.309 55.300 0.180 0.000 0.814 226 M CB 1.699 34.531 32.600 0.386 0.000 1.719 226 M HN 0.263 nan 8.290 nan 0.000 0.457 227 V N 0.282 120.254 119.914 0.097 0.000 2.656 227 V HA 0.730 4.850 4.120 -0.000 0.000 0.307 227 V C -0.928 175.327 176.094 0.269 0.000 1.051 227 V CA -0.694 61.696 62.300 0.149 0.000 0.893 227 V CB 1.453 33.364 31.823 0.146 0.000 0.999 227 V HN 0.910 nan 8.190 nan 0.000 0.426 228 L N 3.473 124.804 121.223 0.180 0.000 2.334 228 L HA 0.709 5.049 4.340 -0.000 0.000 0.270 228 L C 1.063 177.976 176.870 0.072 0.000 1.018 228 L CA -0.535 54.364 54.840 0.098 0.000 0.811 228 L CB 2.119 43.860 42.059 -0.530 0.000 1.271 228 L HN 0.694 nan 8.230 nan 0.000 0.443 229 R N -0.364 120.241 120.500 0.175 0.000 2.580 229 R HA 0.207 4.547 4.340 -0.000 0.000 0.169 229 R C -0.627 175.785 176.300 0.187 0.000 1.399 229 R CA -0.290 55.814 56.100 0.006 0.000 1.206 229 R CB 0.626 30.640 30.300 -0.477 0.000 1.215 229 R HN 0.621 nan 8.270 nan 0.000 0.486 230 D N 3.204 123.719 120.400 0.191 0.000 2.329 230 D HA 0.274 4.914 4.640 -0.000 0.000 0.232 230 D C -2.439 173.965 176.300 0.174 0.000 1.088 230 D CA -1.574 52.519 54.000 0.156 0.000 0.835 230 D CB 1.609 42.437 40.800 0.047 0.000 1.078 230 D HN -0.020 nan 8.370 nan 0.000 0.495 231 P HA -0.094 nan 4.420 nan 0.000 0.264 231 P C -0.454 176.791 177.300 -0.091 0.000 1.173 231 P CA 0.109 63.128 63.100 -0.135 0.000 0.761 231 P CB 0.726 32.364 31.700 -0.103 0.000 0.794 232 V N 2.119 121.940 119.914 -0.155 0.000 3.077 232 V HA 0.247 4.367 4.120 -0.000 0.000 0.299 232 V C -1.315 174.711 176.094 -0.113 0.000 1.276 232 V CA -0.878 61.372 62.300 -0.083 0.000 0.993 232 V CB 2.297 34.106 31.823 -0.023 0.000 1.076 232 V HN 0.447 nan 8.190 nan 0.000 0.434 233 D N 6.431 126.786 120.400 -0.074 0.000 2.434 233 D HA 0.214 4.854 4.640 -0.000 0.000 0.252 233 D C -1.646 174.605 176.300 -0.081 0.000 1.185 233 D CA -1.254 52.701 54.000 -0.075 0.000 0.886 233 D CB 2.108 42.880 40.800 -0.045 0.000 1.148 233 D HN 0.349 nan 8.370 nan 0.000 0.483 234 P HA -0.175 nan 4.420 nan 0.000 0.217 234 P C 1.257 178.508 177.300 -0.082 0.000 1.151 234 P CA 1.857 64.871 63.100 -0.143 0.000 0.849 234 P CB -0.063 31.542 31.700 -0.158 0.000 0.787 235 T N -3.897 110.630 114.554 -0.044 0.000 3.055 235 T HA 0.014 4.364 4.350 -0.000 0.000 0.265 235 T C 1.426 176.133 174.700 0.012 0.000 1.111 235 T CA 0.688 62.784 62.100 -0.007 0.000 1.118 235 T CB -0.899 67.965 68.868 -0.006 0.000 0.909 235 T HN 0.072 nan 8.240 nan 0.000 0.501 236 L N 0.388 121.613 121.223 0.003 0.000 2.640 236 L HA 0.360 4.700 4.340 -0.000 0.000 0.230 236 L C 0.817 177.710 176.870 0.039 0.000 1.123 236 L CA -0.386 54.465 54.840 0.018 0.000 0.900 236 L CB -0.279 41.784 42.059 0.007 0.000 1.146 236 L HN 0.169 nan 8.230 nan 0.000 0.484 237 N N 1.134 119.863 118.700 0.048 0.000 2.411 237 N HA 0.193 4.933 4.740 -0.000 0.000 0.259 237 N C -0.511 175.105 175.510 0.176 0.000 1.103 237 N CA 0.438 53.547 53.050 0.098 0.000 0.954 237 N CB 0.983 39.504 38.487 0.056 0.000 1.085 237 N HN -0.056 nan 8.380 nan 0.000 0.485 238 T N 0.000 114.644 114.554 0.151 0.000 3.816 238 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 238 T CA 0.000 62.173 62.100 0.122 0.000 1.349 238 T CB 0.000 68.905 68.868 0.062 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658