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 2p1i_1_F DATA FIRST_RESID 47 DATA SEQUENCE MYPEVWNFYK KAEASFWTAE EIDLSSDLKD FEKLNVNEKH FIKHVLAFFA DATA SEQUENCE ASXXXXXENL ASKFLREVEI IEAKKFYSFQ IAVENIHSET YSLLIDNYIK DATA SEQUENCE DEKERLNLFH AIENIPAIKN KALWAAKWIN DTNSFAERIV ANACVEGILF DATA SEQUENCE SGSFCAIFWF KKQNKLHGLT FSNELISRDE GLHTDFNcLI YSLLENKLPE DATA SEQUENCE NVVQNIVKEA VEVERSFICE SLPCDLIGMN SRLMSQYIEF VADRLLEcLG DATA SEQUENCE CSKVFHSKNP FNW 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 47 M HA 0.000 nan 4.480 nan 0.000 0.227 47 M C 0.000 176.158 176.300 -0.237 0.000 1.140 47 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 47 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 48 Y N 0.964 121.290 120.300 0.044 0.000 2.931 48 Y HA 0.518 5.068 4.550 0.000 0.000 0.330 48 Y C -1.908 174.075 175.900 0.138 0.000 1.115 48 Y CA -1.643 56.505 58.100 0.079 0.000 1.283 48 Y CB -0.206 38.307 38.460 0.088 0.000 1.215 48 Y HN 0.428 nan 8.280 nan 0.000 0.534 49 P HA -0.071 nan 4.420 nan 0.000 0.241 49 P C 1.211 178.674 177.300 0.271 0.000 1.191 49 P CA 0.838 64.081 63.100 0.237 0.000 0.771 49 P CB 0.519 32.293 31.700 0.125 0.000 0.929 50 E N -0.101 120.241 120.200 0.237 0.000 2.122 50 E HA -0.062 4.287 4.350 -0.001 0.000 0.190 50 E C 1.672 178.483 176.600 0.350 0.000 0.977 50 E CA 0.531 57.072 56.400 0.236 0.000 0.820 50 E CB -0.151 29.660 29.700 0.185 0.000 0.770 50 E HN -0.091 nan 8.360 nan 0.000 0.462 51 V N 1.185 121.296 119.914 0.329 0.000 2.515 51 V HA -0.204 3.915 4.120 -0.001 0.000 0.250 51 V C 1.877 178.258 176.094 0.480 0.000 1.058 51 V CA 1.487 63.996 62.300 0.350 0.000 1.064 51 V CB -0.576 31.387 31.823 0.233 0.000 0.675 51 V HN 0.560 nan 8.190 nan 0.000 0.461 52 W N 1.247 122.705 121.300 0.264 0.000 2.402 52 W HA -0.169 4.490 4.660 -0.001 0.000 0.286 52 W C 1.949 178.632 176.519 0.273 0.000 1.221 52 W CA 1.508 59.003 57.345 0.250 0.000 1.257 52 W CB -0.169 29.389 29.460 0.164 0.000 1.120 52 W HN 0.386 nan 8.180 nan 0.000 0.551 53 N N 0.296 119.097 118.700 0.169 0.000 2.309 53 N HA -0.136 4.603 4.740 -0.001 0.000 0.182 53 N C 1.330 176.779 175.510 -0.103 0.000 1.018 53 N CA 1.470 54.494 53.050 -0.043 0.000 0.876 53 N CB -1.219 37.240 38.487 -0.048 0.000 0.972 53 N HN 0.104 nan 8.380 nan 0.000 0.434 54 F N -0.587 119.402 119.950 0.064 0.000 2.234 54 F HA -0.085 4.441 4.527 -0.002 0.000 0.299 54 F C 2.192 178.162 175.800 0.282 0.000 1.087 54 F CA 0.702 58.781 58.000 0.133 0.000 1.340 54 F CB -0.404 38.608 39.000 0.019 0.000 1.031 54 F HN 0.080 nan 8.300 nan 0.000 0.500 55 Y N 1.115 121.544 120.300 0.214 0.000 2.243 55 Y HA -0.081 4.468 4.550 -0.001 0.000 0.293 55 Y C 2.028 177.726 175.900 -0.337 0.000 1.124 55 Y CA 1.326 59.448 58.100 0.038 0.000 1.159 55 Y CB -0.198 38.190 38.460 -0.121 0.000 1.008 55 Y HN -0.263 nan 8.280 nan 0.000 0.527 56 K N 0.465 120.564 120.400 -0.502 0.000 2.365 56 K HA -0.084 4.235 4.320 -0.001 0.000 0.199 56 K C 1.722 178.126 176.600 -0.327 0.000 1.045 56 K CA 0.910 56.875 56.287 -0.537 0.000 0.962 56 K CB -0.026 32.200 32.500 -0.457 0.000 0.759 56 K HN 0.236 nan 8.250 nan 0.000 0.469 57 K N 1.041 121.319 120.400 -0.203 0.000 2.262 57 K HA 0.134 4.454 4.320 -0.001 0.000 0.200 57 K C 1.839 178.419 176.600 -0.033 0.000 1.049 57 K CA 0.742 56.972 56.287 -0.094 0.000 0.979 57 K CB 0.018 32.470 32.500 -0.079 0.000 0.773 57 K HN 0.032 nan 8.250 nan 0.000 0.474 58 A N 1.033 123.829 122.820 -0.039 0.000 1.841 58 A HA -0.200 4.119 4.320 -0.001 0.000 0.214 58 A C 2.111 179.667 177.584 -0.046 0.000 1.195 58 A CA 1.838 53.885 52.037 0.017 0.000 0.611 58 A CB -0.782 18.201 19.000 -0.029 0.000 0.835 58 A HN 0.528 nan 8.150 nan 0.000 0.443 59 E N 0.017 119.867 120.200 -0.584 0.000 2.049 59 E HA -0.182 4.167 4.350 -0.001 0.000 0.198 59 E C 1.844 178.365 176.600 -0.132 0.000 1.007 59 E CA 1.417 57.405 56.400 -0.687 0.000 0.809 59 E CB -0.304 28.737 29.700 -1.099 0.000 0.749 59 E HN 0.489 nan 8.360 nan 0.000 0.450 60 A N -0.153 122.583 122.820 -0.140 0.000 2.235 60 A HA 0.062 4.381 4.320 -0.001 0.000 0.208 60 A C 1.655 179.284 177.584 0.074 0.000 1.172 60 A CA 0.738 52.760 52.037 -0.026 0.000 0.786 60 A CB 0.143 19.109 19.000 -0.057 0.000 0.804 60 A HN 0.174 nan 8.150 nan 0.000 0.479 61 S N -1.035 114.743 115.700 0.131 0.000 2.663 61 S HA 0.285 4.754 4.470 -0.001 0.000 0.243 61 S C -0.063 174.753 174.600 0.360 0.000 1.009 61 S CA -0.704 57.617 58.200 0.203 0.000 0.988 61 S CB -0.399 62.892 63.200 0.152 0.000 0.896 61 S HN 0.539 nan 8.310 nan 0.000 0.502 62 F N 4.183 124.266 119.950 0.222 0.000 2.553 62 F HA 0.374 4.900 4.527 -0.001 0.000 0.356 62 F C -0.031 175.934 175.800 0.276 0.000 1.142 62 F CA 0.182 58.321 58.000 0.231 0.000 1.322 62 F CB 0.446 39.583 39.000 0.228 0.000 1.126 62 F HN 0.323 nan 8.300 nan 0.000 0.599 63 W N 4.760 125.700 121.300 -0.601 0.000 3.146 63 W HA 0.521 5.180 4.660 -0.002 0.000 0.319 63 W C -2.108 174.072 176.519 -0.565 0.000 1.258 63 W CA -0.903 56.206 57.345 -0.394 0.000 1.189 63 W CB 0.813 30.175 29.460 -0.164 0.000 1.412 63 W HN 0.690 nan 8.180 nan 0.000 0.567 64 T N -0.149 114.289 114.554 -0.193 0.000 2.887 64 T HA 0.547 4.897 4.350 -0.001 0.000 0.292 64 T C 0.792 175.457 174.700 -0.058 0.000 1.087 64 T CA 0.329 62.206 62.100 -0.371 0.000 1.009 64 T CB 1.692 70.417 68.868 -0.239 0.000 1.203 64 T HN 0.756 nan 8.240 nan 0.000 0.518 65 A N 1.007 123.740 122.820 -0.145 0.000 2.172 65 A HA 0.027 4.346 4.320 -0.001 0.000 0.216 65 A C 1.794 179.382 177.584 0.006 0.000 1.154 65 A CA 1.159 53.180 52.037 -0.026 0.000 0.701 65 A CB -0.427 18.517 19.000 -0.093 0.000 0.789 65 A HN 0.837 nan 8.150 nan 0.000 0.465 66 E N 0.023 120.222 120.200 -0.002 0.000 2.274 66 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 66 E C 1.046 177.646 176.600 -0.000 0.000 0.996 66 E CA 0.871 57.269 56.400 -0.004 0.000 0.840 66 E CB -0.158 29.540 29.700 -0.003 0.000 0.772 66 E HN 0.686 nan 8.360 nan 0.000 0.491 67 E N 0.215 120.435 120.200 0.034 0.000 2.502 67 E HA 0.021 4.370 4.350 -0.001 0.000 0.194 67 E C 1.544 178.077 176.600 -0.111 0.000 1.062 67 E CA 0.125 56.514 56.400 -0.019 0.000 0.867 67 E CB 0.215 29.928 29.700 0.022 0.000 0.888 67 E HN 0.214 nan 8.360 nan 0.000 0.510 68 I N -0.266 120.254 120.570 -0.084 0.000 2.899 68 I HA 0.013 4.182 4.170 -0.001 0.000 0.257 68 I C -0.165 175.867 176.117 -0.142 0.000 1.115 68 I CA 0.324 61.529 61.300 -0.157 0.000 1.451 68 I CB -0.518 37.412 38.000 -0.118 0.000 1.251 68 I HN -0.029 nan 8.210 nan 0.000 0.456 69 D N 2.174 122.522 120.400 -0.086 0.000 3.205 69 D HA -0.167 4.472 4.640 -0.001 0.000 0.227 69 D C 0.556 176.851 176.300 -0.009 0.000 1.171 69 D CA 0.306 54.278 54.000 -0.046 0.000 0.929 69 D CB -1.052 39.724 40.800 -0.040 0.000 0.900 69 D HN 0.239 nan 8.370 nan 0.000 0.404 70 L N 0.173 121.391 121.223 -0.008 0.000 2.821 70 L HA -0.029 4.311 4.340 -0.001 0.000 0.254 70 L C 1.900 178.965 176.870 0.325 0.000 1.151 70 L CA 0.175 55.055 54.840 0.067 0.000 0.937 70 L CB -0.410 41.618 42.059 -0.051 0.000 1.141 70 L HN 0.185 nan 8.230 nan 0.000 0.425 71 S N -0.782 115.020 115.700 0.170 0.000 2.420 71 S HA -0.173 4.296 4.470 -0.001 0.000 0.237 71 S C 2.125 176.755 174.600 0.051 0.000 1.023 71 S CA 1.566 59.826 58.200 0.100 0.000 0.991 71 S CB -0.041 63.184 63.200 0.043 0.000 0.792 71 S HN 0.485 nan 8.310 nan 0.000 0.488 72 S N 0.204 115.930 115.700 0.043 0.000 2.492 72 S HA 0.123 4.592 4.470 -0.001 0.000 0.218 72 S C -0.139 174.218 174.600 -0.404 0.000 1.016 72 S CA 0.033 58.160 58.200 -0.122 0.000 0.916 72 S CB 0.268 63.453 63.200 -0.026 0.000 0.791 72 S HN 0.379 nan 8.310 nan 0.000 0.513 73 D N 1.171 120.880 120.400 -1.151 0.000 2.517 73 D HA 0.206 4.845 4.640 -0.001 0.000 0.263 73 D C -0.070 175.922 176.300 -0.513 0.000 1.233 73 D CA -0.131 53.320 54.000 -0.916 0.000 0.849 73 D CB 1.346 41.737 40.800 -0.682 0.000 1.261 73 D HN 0.149 nan 8.370 nan 0.000 0.516 74 L N 0.830 121.935 121.223 -0.196 0.000 2.513 74 L HA 0.115 4.454 4.340 -0.001 0.000 0.222 74 L C 1.742 178.599 176.870 -0.022 0.000 1.096 74 L CA 0.832 55.628 54.840 -0.074 0.000 0.857 74 L CB 0.208 42.244 42.059 -0.039 0.000 1.026 74 L HN -0.136 nan 8.230 nan 0.000 0.469 75 K N 0.211 120.568 120.400 -0.072 0.000 2.097 75 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 75 K C 1.407 177.978 176.600 -0.047 0.000 1.049 75 K CA 1.505 57.763 56.287 -0.050 0.000 0.933 75 K CB -0.550 31.909 32.500 -0.069 0.000 0.717 75 K HN 0.378 nan 8.250 nan 0.000 0.442 76 D N 0.273 120.631 120.400 -0.070 0.000 2.149 76 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 76 D C 1.651 177.914 176.300 -0.061 0.000 0.972 76 D CA 0.570 54.536 54.000 -0.056 0.000 0.835 76 D CB -0.331 40.440 40.800 -0.047 0.000 0.966 76 D HN 0.152 nan 8.370 nan 0.000 0.476 77 F N 1.673 121.480 119.950 -0.239 0.000 2.259 77 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 77 F C 1.858 177.550 175.800 -0.180 0.000 1.088 77 F CA 0.970 58.790 58.000 -0.299 0.000 1.358 77 F CB 0.275 38.950 39.000 -0.542 0.000 1.040 77 F HN -0.208 nan 8.300 nan 0.000 0.505 78 E N 0.271 120.487 120.200 0.027 0.000 2.299 78 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 78 E C 1.890 178.432 176.600 -0.097 0.000 0.998 78 E CA 0.454 56.831 56.400 -0.038 0.000 0.851 78 E CB -0.305 29.423 29.700 0.047 0.000 0.795 78 E HN 0.447 nan 8.360 nan 0.000 0.492 79 K N 0.488 120.837 120.400 -0.084 0.000 2.365 79 K HA -0.000 4.319 4.320 -0.001 0.000 0.197 79 K C 1.014 177.557 176.600 -0.095 0.000 1.042 79 K CA -0.151 56.092 56.287 -0.073 0.000 0.987 79 K CB 0.124 32.596 32.500 -0.048 0.000 0.779 79 K HN -0.044 nan 8.250 nan 0.000 0.484 80 L N 1.377 122.506 121.223 -0.157 0.000 2.444 80 L HA -0.052 4.288 4.340 -0.001 0.000 0.251 80 L C 0.120 176.897 176.870 -0.156 0.000 1.247 80 L CA 0.650 55.396 54.840 -0.156 0.000 0.825 80 L CB 0.093 41.979 42.059 -0.288 0.000 1.129 80 L HN 0.089 nan 8.230 nan 0.000 0.527 81 N N -0.240 118.401 118.700 -0.098 0.000 2.429 81 N HA 0.008 4.747 4.740 -0.001 0.000 0.271 81 N C 1.352 176.761 175.510 -0.168 0.000 1.272 81 N CA 0.318 53.318 53.050 -0.085 0.000 0.921 81 N CB 0.522 39.001 38.487 -0.014 0.000 1.128 81 N HN 0.617 nan 8.380 nan 0.000 0.481 82 V N 1.531 121.358 119.914 -0.145 0.000 2.444 82 V HA -0.384 3.735 4.120 -0.001 0.000 0.280 82 V C 0.399 176.408 176.094 -0.142 0.000 1.310 82 V CA 2.302 64.527 62.300 -0.126 0.000 1.118 82 V CB -0.460 31.320 31.823 -0.073 0.000 0.870 82 V HN 0.821 nan 8.190 nan 0.000 0.458 83 N N -1.723 116.899 118.700 -0.130 0.000 1.921 83 N HA 0.135 4.874 4.740 -0.001 0.000 0.237 83 N C 1.237 176.728 175.510 -0.030 0.000 1.352 83 N CA 0.670 53.668 53.050 -0.087 0.000 0.805 83 N CB 0.041 38.507 38.487 -0.036 0.000 1.159 83 N HN 0.639 nan 8.380 nan 0.000 0.473 84 E N 1.222 121.422 120.200 0.001 0.000 2.358 84 E HA 0.085 4.435 4.350 -0.001 0.000 0.195 84 E C 1.319 177.979 176.600 0.099 0.000 1.010 84 E CA 0.582 57.066 56.400 0.140 0.000 0.856 84 E CB 0.259 30.139 29.700 0.299 0.000 0.795 84 E HN 0.233 nan 8.360 nan 0.000 0.504 85 K N 0.072 120.378 120.400 -0.157 0.000 2.044 85 K HA -0.174 4.145 4.320 -0.001 0.000 0.210 85 K C 1.134 177.784 176.600 0.084 0.000 1.049 85 K CA 1.520 57.606 56.287 -0.335 0.000 0.927 85 K CB -0.100 32.012 32.500 -0.646 0.000 0.713 85 K HN 0.405 nan 8.250 nan 0.000 0.443 86 H N -2.174 116.995 119.070 0.165 0.000 2.594 86 H HA 0.063 4.618 4.556 -0.001 0.000 0.279 86 H C 1.074 176.586 175.328 0.308 0.000 1.042 86 H CA -0.500 55.704 56.048 0.260 0.000 1.177 86 H CB 0.256 30.173 29.762 0.258 0.000 1.524 86 H HN 0.106 nan 8.280 nan 0.000 0.537 87 F N 1.661 121.754 119.950 0.238 0.000 2.084 87 F HA -0.127 4.399 4.527 -0.001 0.000 0.296 87 F C 1.865 177.827 175.800 0.270 0.000 1.111 87 F CA 1.348 59.475 58.000 0.211 0.000 1.224 87 F CB -0.225 38.884 39.000 0.183 0.000 0.991 87 F HN 0.040 nan 8.300 nan 0.000 0.471 88 I N 0.587 121.432 120.570 0.459 0.000 2.127 88 I HA -0.342 3.827 4.170 -0.001 0.000 0.241 88 I C 2.436 178.721 176.117 0.279 0.000 1.075 88 I CA 1.505 63.037 61.300 0.387 0.000 1.334 88 I CB -0.566 37.738 38.000 0.506 0.000 1.040 88 I HN 0.108 nan 8.210 nan 0.000 0.405 89 K N -0.092 120.517 120.400 0.348 0.000 2.089 89 K HA -0.242 4.078 4.320 -0.001 0.000 0.210 89 K C 2.037 178.642 176.600 0.008 0.000 1.048 89 K CA 1.544 57.950 56.287 0.198 0.000 0.926 89 K CB -0.482 32.127 32.500 0.181 0.000 0.714 89 K HN 0.559 nan 8.250 nan 0.000 0.448 90 H N -0.415 118.654 119.070 -0.002 0.000 2.436 90 H HA -0.015 4.540 4.556 -0.001 0.000 0.294 90 H C 2.246 177.476 175.328 -0.164 0.000 1.048 90 H CA 0.701 56.700 56.048 -0.081 0.000 1.353 90 H CB 0.120 29.848 29.762 -0.058 0.000 1.414 90 H HN -0.047 nan 8.280 nan 0.000 0.536 91 V N 1.454 121.236 119.914 -0.220 0.000 2.307 91 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 91 V C 2.402 178.215 176.094 -0.468 0.000 1.045 91 V CA 1.261 63.265 62.300 -0.494 0.000 1.024 91 V CB -0.381 31.105 31.823 -0.563 0.000 0.651 91 V HN 0.243 nan 8.190 nan 0.000 0.449 92 L N 0.226 121.429 121.223 -0.032 0.000 2.131 92 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 92 L C 2.669 179.599 176.870 0.100 0.000 1.092 92 L CA 1.522 56.483 54.840 0.201 0.000 0.759 92 L CB -0.921 41.306 42.059 0.280 0.000 0.903 92 L HN 0.370 nan 8.230 nan 0.000 0.435 93 A N -0.483 122.346 122.820 0.015 0.000 2.014 93 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 93 A C 2.179 179.802 177.584 0.066 0.000 1.163 93 A CA 0.958 53.016 52.037 0.035 0.000 0.652 93 A CB -0.644 18.209 19.000 -0.246 0.000 0.808 93 A HN 0.383 nan 8.150 nan 0.000 0.449 94 F N -0.725 119.095 119.950 -0.217 0.000 2.113 94 F HA -0.103 4.423 4.527 -0.001 0.000 0.297 94 F C 1.825 177.521 175.800 -0.174 0.000 1.103 94 F CA 1.467 59.309 58.000 -0.264 0.000 1.248 94 F CB -0.094 38.636 39.000 -0.450 0.000 0.999 94 F HN 0.251 nan 8.300 nan 0.000 0.475 95 F N 0.520 120.523 119.950 0.088 0.000 2.269 95 F HA -0.035 4.492 4.527 -0.001 0.000 0.301 95 F C 1.863 177.507 175.800 -0.259 0.000 1.082 95 F CA 0.675 58.465 58.000 -0.350 0.000 1.360 95 F CB -1.335 36.936 39.000 -1.215 0.000 1.041 95 F HN -0.059 nan 8.300 nan 0.000 0.512 96 A N -0.747 122.104 122.820 0.052 0.000 3.175 96 A HA 0.739 5.059 4.320 -0.001 0.000 0.289 96 A C 0.942 178.550 177.584 0.040 0.000 1.429 96 A CA 0.487 52.561 52.037 0.062 0.000 1.155 96 A CB -0.733 18.336 19.000 0.115 0.000 1.169 96 A HN 0.242 nan 8.150 nan 0.000 0.574 97 A N -0.264 122.575 122.820 0.032 0.000 1.827 97 A HA 0.462 4.781 4.320 -0.001 0.000 0.196 97 A C 1.152 178.746 177.584 0.017 0.000 1.833 97 A CA 0.912 52.938 52.037 -0.018 0.000 1.363 97 A CB -0.494 18.454 19.000 -0.086 0.000 1.439 97 A HN 0.999 nan 8.150 nan 0.000 0.391 105 N N 3.191 121.924 118.700 0.054 0.000 2.421 105 N HA 0.473 5.212 4.740 -0.001 0.000 0.285 105 N C -0.070 175.488 175.510 0.079 0.000 1.027 105 N CA -0.499 52.583 53.050 0.053 0.000 0.918 105 N CB 2.358 40.861 38.487 0.027 0.000 1.152 105 N HN 0.640 nan 8.380 nan 0.000 0.485 106 L N 1.085 122.370 121.223 0.103 0.000 3.202 106 L HA 0.488 4.827 4.340 -0.001 0.000 0.166 106 L C 1.657 178.659 176.870 0.221 0.000 1.204 106 L CA 0.133 55.077 54.840 0.172 0.000 0.894 106 L CB -0.772 41.393 42.059 0.175 0.000 1.719 106 L HN 0.486 nan 8.230 nan 0.000 0.562 107 A N -0.306 122.616 122.820 0.170 0.000 1.940 107 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 107 A C 2.328 179.960 177.584 0.080 0.000 1.176 107 A CA 2.229 54.358 52.037 0.155 0.000 0.631 107 A CB -1.009 18.097 19.000 0.177 0.000 0.814 107 A HN 0.574 nan 8.150 nan 0.000 0.446 108 S N -0.727 115.014 115.700 0.067 0.000 2.447 108 S HA -0.107 4.362 4.470 -0.001 0.000 0.233 108 S C 1.859 176.451 174.600 -0.014 0.000 1.006 108 S CA 1.257 59.476 58.200 0.031 0.000 0.957 108 S CB -0.270 62.945 63.200 0.024 0.000 0.773 108 S HN 0.515 nan 8.310 nan 0.000 0.507 109 K N 0.286 120.665 120.400 -0.034 0.000 2.103 109 K HA 0.032 4.351 4.320 -0.001 0.000 0.204 109 K C 1.365 177.756 176.600 -0.349 0.000 1.052 109 K CA 1.006 57.180 56.287 -0.188 0.000 0.945 109 K CB -0.471 31.879 32.500 -0.250 0.000 0.722 109 K HN 0.520 nan 8.250 nan 0.000 0.443 110 F N 0.956 120.802 119.950 -0.174 0.000 2.569 110 F HA 0.092 4.618 4.527 -0.001 0.000 0.295 110 F C 2.171 177.805 175.800 -0.276 0.000 1.115 110 F CA 0.039 57.887 58.000 -0.253 0.000 1.450 110 F CB -0.415 38.233 39.000 -0.585 0.000 1.107 110 F HN -0.108 nan 8.300 nan 0.000 0.563 111 L N 0.232 121.412 121.223 -0.072 0.000 2.079 111 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 111 L C 2.814 179.715 176.870 0.052 0.000 1.081 111 L CA 1.485 56.356 54.840 0.051 0.000 0.752 111 L CB -0.234 41.878 42.059 0.089 0.000 0.896 111 L HN 0.105 nan 8.230 nan 0.000 0.433 112 R N -0.404 120.099 120.500 0.004 0.000 2.075 112 R HA -0.124 4.215 4.340 -0.001 0.000 0.226 112 R C 1.981 178.273 176.300 -0.014 0.000 1.114 112 R CA 1.348 57.444 56.100 -0.007 0.000 0.972 112 R CB -0.032 30.247 30.300 -0.034 0.000 0.869 112 R HN 0.504 nan 8.270 nan 0.000 0.437 113 E N 0.109 120.297 120.200 -0.019 0.000 2.005 113 E HA -0.043 4.306 4.350 -0.001 0.000 0.191 113 E C 0.446 177.017 176.600 -0.048 0.000 0.987 113 E CA 0.620 56.996 56.400 -0.040 0.000 0.814 113 E CB -0.060 29.666 29.700 0.043 0.000 0.772 113 E HN 0.004 nan 8.360 nan 0.000 0.453 114 V N 3.827 123.789 119.914 0.081 0.000 2.420 114 V HA -0.073 4.046 4.120 -0.001 0.000 0.274 114 V C 0.598 176.734 176.094 0.069 0.000 1.003 114 V CA 0.720 63.082 62.300 0.104 0.000 1.092 114 V CB 0.094 32.126 31.823 0.348 0.000 1.002 114 V HN 0.203 nan 8.190 nan 0.000 0.473 115 E N 5.669 125.864 120.200 -0.009 0.000 2.351 115 E HA 0.171 4.520 4.350 -0.001 0.000 0.236 115 E C -0.024 176.569 176.600 -0.011 0.000 1.341 115 E CA 0.063 56.461 56.400 -0.004 0.000 1.579 115 E CB -0.042 29.643 29.700 -0.025 0.000 1.393 115 E HN 0.821 nan 8.360 nan 0.000 0.438 116 I N -2.678 117.883 120.570 -0.014 0.000 2.439 116 I HA 0.331 4.500 4.170 -0.001 0.000 0.285 116 I C 1.002 177.139 176.117 0.033 0.000 1.021 116 I CA -0.798 60.456 61.300 -0.077 0.000 1.091 116 I CB 1.191 38.922 38.000 -0.450 0.000 1.242 116 I HN -0.223 nan 8.210 nan 0.000 0.439 117 I N 3.316 123.925 120.570 0.065 0.000 2.185 117 I HA -0.281 3.889 4.170 -0.001 0.000 0.246 117 I C 2.086 178.275 176.117 0.120 0.000 1.088 117 I CA 1.831 63.184 61.300 0.088 0.000 1.347 117 I CB -0.387 37.651 38.000 0.063 0.000 1.041 117 I HN 0.714 nan 8.210 nan 0.000 0.415 118 E N 0.926 121.216 120.200 0.151 0.000 2.147 118 E HA -0.253 4.097 4.350 -0.001 0.000 0.199 118 E C 2.198 178.962 176.600 0.272 0.000 1.005 118 E CA 1.735 58.286 56.400 0.252 0.000 0.810 118 E CB -0.428 29.462 29.700 0.317 0.000 0.736 118 E HN 0.614 nan 8.360 nan 0.000 0.460 119 A N 0.621 123.593 122.820 0.253 0.000 1.943 119 A HA -0.043 4.276 4.320 -0.001 0.000 0.213 119 A C 1.811 179.625 177.584 0.382 0.000 1.181 119 A CA 0.802 53.059 52.037 0.367 0.000 0.653 119 A CB -0.094 19.181 19.000 0.459 0.000 0.833 119 A HN 0.044 nan 8.150 nan 0.000 0.451 120 K N 0.443 121.050 120.400 0.345 0.000 2.059 120 K HA -0.222 4.098 4.320 -0.001 0.000 0.212 120 K C 1.960 178.716 176.600 0.260 0.000 1.050 120 K CA 1.962 58.440 56.287 0.317 0.000 0.927 120 K CB -0.234 32.383 32.500 0.194 0.000 0.714 120 K HN 0.392 nan 8.250 nan 0.000 0.447 121 K N -0.096 120.408 120.400 0.173 0.000 2.103 121 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 121 K C 2.014 178.765 176.600 0.252 0.000 1.048 121 K CA 1.422 57.759 56.287 0.084 0.000 0.930 121 K CB -0.197 32.158 32.500 -0.242 0.000 0.716 121 K HN 0.109 nan 8.250 nan 0.000 0.444 122 F N 0.123 120.119 119.950 0.076 0.000 2.163 122 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 122 F C 1.773 177.488 175.800 -0.141 0.000 1.094 122 F CA 1.226 59.203 58.000 -0.037 0.000 1.290 122 F CB -0.055 38.659 39.000 -0.477 0.000 1.017 122 F HN -0.048 nan 8.300 nan 0.000 0.483 123 Y N 0.583 120.931 120.300 0.080 0.000 2.163 123 Y HA -0.202 4.347 4.550 -0.001 0.000 0.288 123 Y C 3.030 178.929 175.900 -0.002 0.000 1.136 123 Y CA 1.452 59.553 58.100 0.003 0.000 1.147 123 Y CB -1.340 37.187 38.460 0.111 0.000 0.987 123 Y HN 0.166 nan 8.280 nan 0.000 0.509 124 S N -0.893 114.949 115.700 0.238 0.000 2.419 124 S HA -0.246 4.224 4.470 -0.001 0.000 0.235 124 S C 1.848 176.532 174.600 0.139 0.000 1.019 124 S CA 1.264 59.567 58.200 0.171 0.000 0.982 124 S CB -1.024 62.286 63.200 0.184 0.000 0.789 124 S HN 0.433 nan 8.310 nan 0.000 0.490 125 F N 1.637 121.572 119.950 -0.025 0.000 2.619 125 F HA 0.285 4.811 4.527 -0.001 0.000 0.293 125 F C 2.596 178.284 175.800 -0.187 0.000 1.119 125 F CA 0.430 58.385 58.000 -0.075 0.000 1.445 125 F CB -0.136 38.829 39.000 -0.059 0.000 1.119 125 F HN 0.210 nan 8.300 nan 0.000 0.573 126 Q N 0.551 120.239 119.800 -0.186 0.000 2.123 126 Q HA -0.154 4.185 4.340 -0.001 0.000 0.199 126 Q C 2.133 177.973 176.000 -0.266 0.000 0.966 126 Q CA 1.963 57.567 55.803 -0.333 0.000 0.845 126 Q CB -0.124 28.313 28.738 -0.503 0.000 0.907 126 Q HN 0.525 nan 8.270 nan 0.000 0.439 127 I N 1.013 121.489 120.570 -0.157 0.000 2.163 127 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 127 I C 2.502 178.494 176.117 -0.209 0.000 1.085 127 I CA 1.398 62.622 61.300 -0.127 0.000 1.347 127 I CB -0.504 37.466 38.000 -0.049 0.000 1.044 127 I HN 0.226 nan 8.210 nan 0.000 0.408 128 A N 0.277 122.937 122.820 -0.268 0.000 1.858 128 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 128 A C 2.450 179.762 177.584 -0.452 0.000 1.190 128 A CA 1.814 53.656 52.037 -0.324 0.000 0.617 128 A CB -1.117 17.676 19.000 -0.346 0.000 0.827 128 A HN 0.223 nan 8.150 nan 0.000 0.443 129 V N 0.237 119.804 119.914 -0.580 0.000 2.568 129 V HA -0.253 3.866 4.120 -0.001 0.000 0.253 129 V C 2.355 177.906 176.094 -0.905 0.000 1.072 129 V CA 2.252 64.135 62.300 -0.695 0.000 1.084 129 V CB -0.718 30.813 31.823 -0.487 0.000 0.676 129 V HN 0.621 nan 8.190 nan 0.000 0.469 130 E N -0.345 119.496 120.200 -0.599 0.000 2.216 130 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 130 E C 1.995 178.414 176.600 -0.302 0.000 0.988 130 E CA 0.749 56.867 56.400 -0.469 0.000 0.834 130 E CB -0.124 29.499 29.700 -0.129 0.000 0.772 130 E HN 0.712 nan 8.360 nan 0.000 0.479 131 N N 0.519 119.047 118.700 -0.287 0.000 2.166 131 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 131 N C 1.790 177.141 175.510 -0.265 0.000 1.019 131 N CA 0.703 53.625 53.050 -0.214 0.000 0.856 131 N CB 0.016 38.387 38.487 -0.194 0.000 0.993 131 N HN 0.081 nan 8.380 nan 0.000 0.426 132 I N 0.114 120.420 120.570 -0.440 0.000 2.493 132 I HA -0.213 3.956 4.170 -0.001 0.000 0.254 132 I C 1.575 177.443 176.117 -0.414 0.000 1.160 132 I CA 1.049 62.038 61.300 -0.518 0.000 1.445 132 I CB -0.285 37.220 38.000 -0.825 0.000 1.086 132 I HN 0.252 nan 8.210 nan 0.000 0.433 133 H N -0.718 118.173 119.070 -0.297 0.000 2.357 133 H HA -0.140 4.415 4.556 -0.001 0.000 0.301 133 H C 2.587 177.872 175.328 -0.071 0.000 1.082 133 H CA 1.260 57.198 56.048 -0.183 0.000 1.342 133 H CB -0.049 29.714 29.762 0.002 0.000 1.389 133 H HN 0.260 nan 8.280 nan 0.000 0.511 134 S N 1.015 116.791 115.700 0.126 0.000 2.359 134 S HA -0.271 4.198 4.470 -0.001 0.000 0.223 134 S C 2.151 176.799 174.600 0.081 0.000 1.039 134 S CA 1.857 60.155 58.200 0.163 0.000 1.042 134 S CB -0.281 62.956 63.200 0.061 0.000 0.915 134 S HN 0.706 nan 8.310 nan 0.000 0.439 135 E N -0.388 119.789 120.200 -0.038 0.000 2.204 135 E HA -0.131 4.219 4.350 -0.001 0.000 0.195 135 E C 1.853 178.412 176.600 -0.069 0.000 0.990 135 E CA 1.623 57.988 56.400 -0.060 0.000 0.821 135 E CB -0.834 28.803 29.700 -0.105 0.000 0.750 135 E HN 0.516 nan 8.360 nan 0.000 0.477 136 T N 0.023 114.502 114.554 -0.125 0.000 2.821 136 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 136 T C 1.091 175.674 174.700 -0.194 0.000 1.046 136 T CA 1.360 63.347 62.100 -0.187 0.000 1.139 136 T CB -0.313 68.403 68.868 -0.254 0.000 0.871 136 T HN 0.292 nan 8.240 nan 0.000 0.454 137 Y N 0.985 121.265 120.300 -0.033 0.000 2.184 137 Y HA 0.002 4.551 4.550 -0.001 0.000 0.290 137 Y C 3.035 178.938 175.900 0.004 0.000 1.129 137 Y CA 0.567 58.661 58.100 -0.009 0.000 1.144 137 Y CB -0.875 37.616 38.460 0.052 0.000 0.995 137 Y HN 0.111 nan 8.280 nan 0.000 0.513 138 S N -0.027 115.767 115.700 0.157 0.000 2.365 138 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 138 S C 2.101 176.725 174.600 0.040 0.000 1.039 138 S CA 1.387 59.641 58.200 0.089 0.000 1.033 138 S CB -0.688 62.535 63.200 0.038 0.000 0.887 138 S HN 0.320 nan 8.310 nan 0.000 0.447 139 L N 0.975 122.193 121.223 -0.007 0.000 2.083 139 L HA -0.011 4.328 4.340 -0.001 0.000 0.209 139 L C 1.991 178.816 176.870 -0.074 0.000 1.083 139 L CA 1.426 56.241 54.840 -0.042 0.000 0.752 139 L CB -0.666 41.353 42.059 -0.066 0.000 0.899 139 L HN 0.270 nan 8.230 nan 0.000 0.433 140 L N -0.754 120.401 121.223 -0.113 0.000 1.994 140 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 140 L C 2.369 179.148 176.870 -0.152 0.000 1.071 140 L CA 1.817 56.508 54.840 -0.248 0.000 0.745 140 L CB -0.704 41.212 42.059 -0.238 0.000 0.892 140 L HN 0.194 nan 8.230 nan 0.000 0.431 141 I N -0.354 120.216 120.570 -0.001 0.000 2.315 141 I HA -0.316 3.853 4.170 -0.001 0.000 0.251 141 I C 2.149 178.291 176.117 0.042 0.000 1.125 141 I CA 1.477 62.813 61.300 0.061 0.000 1.392 141 I CB -0.396 37.702 38.000 0.163 0.000 1.065 141 I HN 0.328 nan 8.210 nan 0.000 0.424 142 D N 0.562 120.977 120.400 0.025 0.000 2.178 142 D HA -0.168 4.471 4.640 -0.001 0.000 0.201 142 D C 1.820 178.128 176.300 0.012 0.000 0.980 142 D CA 1.455 55.467 54.000 0.019 0.000 0.842 142 D CB -0.065 40.740 40.800 0.007 0.000 0.948 142 D HN 0.365 nan 8.370 nan 0.000 0.472 143 N N -1.426 117.282 118.700 0.013 0.000 2.436 143 N HA -0.032 4.707 4.740 -0.001 0.000 0.178 143 N C 1.679 177.234 175.510 0.075 0.000 1.026 143 N CA 0.155 53.240 53.050 0.059 0.000 0.880 143 N CB -0.019 38.529 38.487 0.103 0.000 1.061 143 N HN 0.310 nan 8.380 nan 0.000 0.434 144 Y N 0.902 121.051 120.300 -0.252 0.000 2.395 144 Y HA 0.139 4.688 4.550 -0.001 0.000 0.293 144 Y C 0.848 176.468 175.900 -0.466 0.000 1.123 144 Y CA 0.479 58.250 58.100 -0.548 0.000 1.227 144 Y CB 0.410 38.635 38.460 -0.392 0.000 1.012 144 Y HN -0.075 nan 8.280 nan 0.000 0.552 145 I N -0.410 120.128 120.570 -0.053 0.000 2.976 145 I HA 0.080 4.249 4.170 -0.001 0.000 0.328 145 I C 0.754 176.855 176.117 -0.026 0.000 1.396 145 I CA -0.271 61.002 61.300 -0.045 0.000 0.869 145 I CB 0.528 38.500 38.000 -0.046 0.000 2.156 145 I HN -0.047 nan 8.210 nan 0.000 0.595 146 K N 0.993 121.376 120.400 -0.029 0.000 2.044 146 K HA -0.200 4.119 4.320 -0.001 0.000 0.224 146 K C -0.046 176.553 176.600 -0.001 0.000 1.056 146 K CA 1.795 58.077 56.287 -0.009 0.000 0.962 146 K CB -0.317 32.178 32.500 -0.008 0.000 0.730 146 K HN 0.426 nan 8.250 nan 0.000 0.453 147 D N 0.932 121.329 120.400 -0.004 0.000 2.351 147 D HA 0.008 4.647 4.640 -0.001 0.000 0.251 147 D C 1.009 177.307 176.300 -0.004 0.000 1.137 147 D CA 0.033 54.032 54.000 -0.001 0.000 0.879 147 D CB 0.970 41.770 40.800 0.000 0.000 1.181 147 D HN 0.070 nan 8.370 nan 0.000 0.448 148 E N 2.604 122.807 120.200 0.004 0.000 2.273 148 E HA -0.254 4.095 4.350 -0.001 0.000 0.198 148 E C 1.496 178.096 176.600 -0.000 0.000 1.002 148 E CA 0.792 57.198 56.400 0.011 0.000 0.828 148 E CB -0.180 29.528 29.700 0.012 0.000 0.747 148 E HN 0.564 nan 8.360 nan 0.000 0.491 149 K N 0.699 121.092 120.400 -0.011 0.000 2.486 149 K HA -0.070 4.250 4.320 -0.001 0.000 0.194 149 K C 1.074 177.654 176.600 -0.034 0.000 1.033 149 K CA 0.869 57.145 56.287 -0.017 0.000 1.004 149 K CB 0.446 32.939 32.500 -0.013 0.000 0.798 149 K HN -0.131 nan 8.250 nan 0.000 0.495 150 E N 0.598 120.768 120.200 -0.051 0.000 2.633 150 E HA 0.038 4.387 4.350 -0.001 0.000 0.222 150 E C 1.544 178.057 176.600 -0.145 0.000 0.899 150 E CA -0.024 56.320 56.400 -0.093 0.000 1.292 150 E CB 0.284 29.930 29.700 -0.088 0.000 1.257 150 E HN 0.331 nan 8.360 nan 0.000 0.626 151 R N 0.884 121.327 120.500 -0.094 0.000 2.081 151 R HA -0.050 4.289 4.340 -0.001 0.000 0.235 151 R C 2.040 178.230 176.300 -0.183 0.000 1.131 151 R CA 1.026 57.063 56.100 -0.105 0.000 0.960 151 R CB -0.127 30.206 30.300 0.055 0.000 0.856 151 R HN 0.126 nan 8.270 nan 0.000 0.436 152 L N 1.516 122.709 121.223 -0.050 0.000 2.034 152 L HA -0.113 4.226 4.340 -0.001 0.000 0.203 152 L C 1.694 178.541 176.870 -0.038 0.000 1.074 152 L CA 2.113 56.972 54.840 0.031 0.000 0.748 152 L CB -1.210 40.857 42.059 0.014 0.000 0.905 152 L HN 0.294 nan 8.230 nan 0.000 0.439 153 N N -0.173 118.481 118.700 -0.076 0.000 2.651 153 N HA -0.215 4.524 4.740 -0.001 0.000 0.193 153 N C 1.459 176.897 175.510 -0.120 0.000 1.149 153 N CA 0.715 53.727 53.050 -0.063 0.000 0.933 153 N CB 0.040 38.495 38.487 -0.054 0.000 0.974 153 N HN 0.242 nan 8.380 nan 0.000 0.448 154 L N -0.664 120.389 121.223 -0.283 0.000 2.056 154 L HA 0.217 4.556 4.340 -0.001 0.000 0.202 154 L C 1.442 178.107 176.870 -0.341 0.000 1.086 154 L CA 1.399 55.957 54.840 -0.469 0.000 0.758 154 L CB -1.066 40.510 42.059 -0.805 0.000 0.912 154 L HN 0.153 nan 8.230 nan 0.000 0.446 155 F N -1.290 118.641 119.950 -0.033 0.000 2.236 155 F HA -0.230 4.296 4.527 -0.001 0.000 0.302 155 F C 1.815 177.632 175.800 0.028 0.000 1.073 155 F CA 1.159 59.154 58.000 -0.008 0.000 1.336 155 F CB -0.568 38.456 39.000 0.041 0.000 1.040 155 F HN 0.251 nan 8.300 nan 0.000 0.507 156 H N -1.169 117.951 119.070 0.084 0.000 2.520 156 H HA 0.437 4.993 4.556 -0.001 0.000 0.284 156 H C 1.391 176.722 175.328 0.006 0.000 1.037 156 H CA 0.210 56.285 56.048 0.044 0.000 1.168 156 H CB 0.321 30.112 29.762 0.048 0.000 1.497 156 H HN 0.166 nan 8.280 nan 0.000 0.547 157 A N -0.514 122.335 122.820 0.049 0.000 2.211 157 A HA 0.202 4.521 4.320 -0.001 0.000 0.208 157 A C 1.538 179.129 177.584 0.011 0.000 1.250 157 A CA 0.026 52.080 52.037 0.029 0.000 0.935 157 A CB 0.212 19.236 19.000 0.039 0.000 0.982 157 A HN 0.291 nan 8.150 nan 0.000 0.490 158 I N -0.512 120.044 120.570 -0.023 0.000 3.462 158 I HA 0.021 4.191 4.170 -0.001 0.000 0.290 158 I C 2.132 178.169 176.117 -0.134 0.000 1.236 158 I CA 0.829 62.087 61.300 -0.069 0.000 1.418 158 I CB 0.020 37.967 38.000 -0.089 0.000 1.102 158 I HN 0.278 nan 8.210 nan 0.000 0.441 159 E N 3.525 123.653 120.200 -0.121 0.000 2.023 159 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 159 E C 0.587 177.094 176.600 -0.154 0.000 1.003 159 E CA 1.505 57.804 56.400 -0.168 0.000 0.809 159 E CB -0.603 28.945 29.700 -0.254 0.000 0.755 159 E HN 0.690 nan 8.360 nan 0.000 0.449 160 N N 0.729 119.349 118.700 -0.133 0.000 2.415 160 N HA 0.322 5.061 4.740 -0.001 0.000 0.246 160 N C -0.872 174.597 175.510 -0.068 0.000 1.078 160 N CA -0.244 52.751 53.050 -0.090 0.000 0.942 160 N CB 0.797 39.242 38.487 -0.070 0.000 1.140 160 N HN 0.015 nan 8.380 nan 0.000 0.501 161 I N 2.428 122.955 120.570 -0.072 0.000 2.731 161 I HA 0.190 4.359 4.170 -0.001 0.000 0.289 161 I C -1.956 174.147 176.117 -0.024 0.000 1.399 161 I CA -2.002 59.270 61.300 -0.047 0.000 1.048 161 I CB 2.406 40.365 38.000 -0.068 0.000 1.345 161 I HN 0.396 nan 8.210 nan 0.000 0.425 162 P HA -0.139 nan 4.420 nan 0.000 0.219 162 P C 1.298 178.662 177.300 0.106 0.000 1.146 162 P CA 1.519 64.650 63.100 0.052 0.000 0.808 162 P CB 0.441 32.177 31.700 0.059 0.000 0.779 163 A N -0.131 122.785 122.820 0.160 0.000 1.917 163 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 163 A C 2.174 179.848 177.584 0.150 0.000 1.182 163 A CA 1.699 53.939 52.037 0.339 0.000 0.633 163 A CB -1.487 17.701 19.000 0.313 0.000 0.819 163 A HN 0.144 nan 8.150 nan 0.000 0.448 164 I N -0.399 120.114 120.570 -0.095 0.000 2.500 164 I HA -0.130 4.039 4.170 -0.001 0.000 0.252 164 I C 2.254 178.366 176.117 -0.008 0.000 1.142 164 I CA 1.333 62.563 61.300 -0.117 0.000 1.451 164 I CB -0.181 37.693 38.000 -0.211 0.000 1.093 164 I HN 0.377 nan 8.210 nan 0.000 0.430 165 K N 1.056 121.462 120.400 0.010 0.000 2.001 165 K HA -0.262 4.057 4.320 -0.001 0.000 0.214 165 K C 1.781 178.420 176.600 0.064 0.000 1.050 165 K CA 2.165 58.468 56.287 0.028 0.000 0.934 165 K CB -0.172 32.343 32.500 0.025 0.000 0.718 165 K HN 0.322 nan 8.250 nan 0.000 0.443 166 N N 1.083 119.844 118.700 0.102 0.000 2.142 166 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 166 N C 1.737 177.345 175.510 0.163 0.000 1.023 166 N CA 1.007 54.124 53.050 0.112 0.000 0.852 166 N CB -0.313 38.225 38.487 0.085 0.000 0.998 166 N HN 0.296 nan 8.380 nan 0.000 0.424 167 K N 0.975 121.507 120.400 0.220 0.000 2.057 167 K HA -0.008 4.311 4.320 -0.001 0.000 0.207 167 K C 1.906 178.651 176.600 0.242 0.000 1.049 167 K CA 1.197 57.631 56.287 0.245 0.000 0.931 167 K CB -0.033 32.596 32.500 0.215 0.000 0.714 167 K HN 0.124 nan 8.250 nan 0.000 0.440 168 A N 1.298 124.201 122.820 0.139 0.000 1.855 168 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 168 A C 2.145 179.794 177.584 0.108 0.000 1.191 168 A CA 1.059 53.159 52.037 0.106 0.000 0.613 168 A CB -0.634 18.388 19.000 0.038 0.000 0.829 168 A HN 0.284 nan 8.150 nan 0.000 0.442 169 L N -2.359 118.919 121.223 0.091 0.000 2.079 169 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 169 L C 2.515 179.414 176.870 0.049 0.000 1.081 169 L CA 1.789 56.656 54.840 0.045 0.000 0.752 169 L CB -0.401 41.675 42.059 0.029 0.000 0.896 169 L HN 0.802 nan 8.230 nan 0.000 0.433 170 W N 0.355 121.607 121.300 -0.081 0.000 2.418 170 W HA -0.132 4.527 4.660 -0.002 0.000 0.292 170 W C 2.379 178.866 176.519 -0.053 0.000 1.213 170 W CA 1.283 58.558 57.345 -0.116 0.000 1.283 170 W CB -0.037 29.406 29.460 -0.028 0.000 1.119 170 W HN 0.072 nan 8.180 nan 0.000 0.542 171 A N 0.474 123.408 122.820 0.191 0.000 2.015 171 A HA 0.057 4.377 4.320 -0.001 0.000 0.219 171 A C 2.016 179.551 177.584 -0.081 0.000 1.163 171 A CA 1.844 53.890 52.037 0.015 0.000 0.646 171 A CB -1.187 17.919 19.000 0.177 0.000 0.806 171 A HN 0.372 nan 8.150 nan 0.000 0.448 172 A N -0.684 122.092 122.820 -0.074 0.000 1.975 172 A HA 0.016 4.335 4.320 -0.001 0.000 0.215 172 A C 2.100 179.585 177.584 -0.165 0.000 1.170 172 A CA 1.458 53.439 52.037 -0.093 0.000 0.656 172 A CB -0.238 18.722 19.000 -0.066 0.000 0.821 172 A HN 0.416 nan 8.150 nan 0.000 0.449 173 K N -1.543 118.675 120.400 -0.303 0.000 2.116 173 K HA -0.075 4.244 4.320 -0.001 0.000 0.203 173 K C 1.638 178.039 176.600 -0.331 0.000 1.052 173 K CA 1.088 57.089 56.287 -0.476 0.000 0.952 173 K CB -0.082 31.908 32.500 -0.850 0.000 0.729 173 K HN 0.762 nan 8.250 nan 0.000 0.446 174 W N 0.298 121.377 121.300 -0.369 0.000 3.008 174 W HA 0.155 4.814 4.660 -0.001 0.000 0.259 174 W C 0.571 176.897 176.519 -0.322 0.000 1.045 174 W CA -0.978 56.121 57.345 -0.410 0.000 1.814 174 W CB 0.134 29.176 29.460 -0.698 0.000 1.089 174 W HN -0.131 nan 8.180 nan 0.000 0.606 175 I N 0.650 121.141 120.570 -0.131 0.000 3.502 175 I HA 0.134 4.304 4.170 -0.001 0.000 0.302 175 I C 0.448 176.537 176.117 -0.046 0.000 1.170 175 I CA -1.195 60.058 61.300 -0.077 0.000 0.953 175 I CB -0.475 37.480 38.000 -0.074 0.000 1.475 175 I HN 0.035 nan 8.210 nan 0.000 0.657 176 N N 1.708 120.390 118.700 -0.030 0.000 2.698 176 N HA -0.228 4.511 4.740 -0.001 0.000 0.258 176 N C -0.852 174.636 175.510 -0.037 0.000 0.978 176 N CA 0.822 53.852 53.050 -0.035 0.000 0.777 176 N CB -1.099 37.378 38.487 -0.016 0.000 0.907 176 N HN 0.691 nan 8.380 nan 0.000 0.543 177 D N -1.748 118.630 120.400 -0.036 0.000 2.614 177 D HA 0.522 5.161 4.640 -0.001 0.000 0.264 177 D C -0.322 175.971 176.300 -0.012 0.000 1.092 177 D CA -0.240 53.750 54.000 -0.017 0.000 1.071 177 D CB 1.046 41.851 40.800 0.008 0.000 1.443 177 D HN -0.001 nan 8.370 nan 0.000 0.528 178 T N 0.539 115.095 114.554 0.004 0.000 3.585 178 T HA 0.356 4.705 4.350 -0.001 0.000 0.252 178 T C 0.083 174.798 174.700 0.024 0.000 1.382 178 T CA -0.457 61.648 62.100 0.008 0.000 1.584 178 T CB 0.030 68.899 68.868 0.002 0.000 0.892 178 T HN 0.279 nan 8.240 nan 0.000 0.671 179 N N 0.357 119.079 118.700 0.037 0.000 2.919 179 N HA 0.225 4.965 4.740 -0.001 0.000 0.263 179 N C -0.510 175.033 175.510 0.056 0.000 0.913 179 N CA -0.060 53.019 53.050 0.047 0.000 1.085 179 N CB 1.157 39.680 38.487 0.061 0.000 1.553 179 N HN 0.163 nan 8.380 nan 0.000 0.932 180 S N -0.413 115.322 115.700 0.059 0.000 2.538 180 S HA 0.345 4.814 4.470 -0.001 0.000 0.288 180 S C -0.313 174.353 174.600 0.110 0.000 1.108 180 S CA -0.644 57.605 58.200 0.082 0.000 0.971 180 S CB 1.346 64.579 63.200 0.054 0.000 1.041 180 S HN 0.310 nan 8.310 nan 0.000 0.483 181 F N 3.361 123.331 119.950 0.033 0.000 2.206 181 F HA 0.030 4.556 4.527 -0.001 0.000 0.298 181 F C 2.208 178.081 175.800 0.122 0.000 1.090 181 F CA 1.786 59.828 58.000 0.070 0.000 1.323 181 F CB -0.390 38.651 39.000 0.068 0.000 1.028 181 F HN 0.734 nan 8.300 nan 0.000 0.492 182 A N 0.378 123.327 122.820 0.215 0.000 1.884 182 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 182 A C 2.123 179.689 177.584 -0.029 0.000 1.197 182 A CA 2.235 54.356 52.037 0.141 0.000 0.637 182 A CB -1.157 17.950 19.000 0.178 0.000 0.827 182 A HN 0.549 nan 8.150 nan 0.000 0.450 183 E N -0.965 119.188 120.200 -0.078 0.000 2.065 183 E HA -0.262 4.087 4.350 -0.001 0.000 0.201 183 E C 2.381 178.859 176.600 -0.204 0.000 1.016 183 E CA 1.660 57.938 56.400 -0.203 0.000 0.818 183 E CB -0.187 29.406 29.700 -0.178 0.000 0.749 183 E HN 0.549 nan 8.360 nan 0.000 0.453 184 R N 0.189 120.607 120.500 -0.136 0.000 2.096 184 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 184 R C 2.419 178.696 176.300 -0.038 0.000 1.127 184 R CA 1.138 57.208 56.100 -0.050 0.000 0.968 184 R CB -0.168 30.137 30.300 0.009 0.000 0.861 184 R HN 0.247 nan 8.270 nan 0.000 0.440 185 I N 0.007 120.467 120.570 -0.183 0.000 2.252 185 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 185 I C 2.188 178.187 176.117 -0.196 0.000 1.102 185 I CA 1.123 62.265 61.300 -0.263 0.000 1.385 185 I CB -0.413 37.455 38.000 -0.221 0.000 1.064 185 I HN 0.017 nan 8.210 nan 0.000 0.414 186 V N 1.478 121.255 119.914 -0.228 0.000 2.295 186 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 186 V C 2.854 178.867 176.094 -0.136 0.000 1.049 186 V CA 2.074 64.216 62.300 -0.262 0.000 1.024 186 V CB -1.062 30.546 31.823 -0.359 0.000 0.648 186 V HN 0.489 nan 8.190 nan 0.000 0.447 187 A N -0.108 122.626 122.820 -0.143 0.000 1.908 187 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 187 A C 2.156 179.821 177.584 0.135 0.000 1.181 187 A CA 2.167 54.184 52.037 -0.034 0.000 0.627 187 A CB -0.747 18.112 19.000 -0.235 0.000 0.818 187 A HN 0.590 nan 8.150 nan 0.000 0.445 188 N N -0.072 118.653 118.700 0.041 0.000 2.270 188 N HA -0.063 4.676 4.740 -0.001 0.000 0.181 188 N C 1.840 177.401 175.510 0.084 0.000 1.016 188 N CA 1.122 54.213 53.050 0.068 0.000 0.870 188 N CB -0.179 38.245 38.487 -0.104 0.000 0.979 188 N HN 0.446 nan 8.380 nan 0.000 0.431 189 A N 0.085 122.921 122.820 0.027 0.000 2.015 189 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 189 A C 2.562 180.193 177.584 0.077 0.000 1.163 189 A CA 0.826 52.884 52.037 0.035 0.000 0.646 189 A CB -0.547 18.425 19.000 -0.048 0.000 0.806 189 A HN 0.451 nan 8.150 nan 0.000 0.448 190 C N -1.434 117.944 119.300 0.130 0.000 2.486 190 C HA 0.017 4.476 4.460 -0.001 0.000 0.279 190 C C 2.652 177.731 174.990 0.148 0.000 1.302 190 C CA 0.697 59.803 59.018 0.146 0.000 1.720 190 C CB -1.040 26.867 27.740 0.279 0.000 2.030 190 C HN 0.458 nan 8.230 nan 0.000 0.490 191 V N 1.361 121.448 119.914 0.288 0.000 2.332 191 V HA -0.209 3.911 4.120 -0.001 0.000 0.248 191 V C 1.855 178.078 176.094 0.215 0.000 1.055 191 V CA 1.889 64.347 62.300 0.263 0.000 1.038 191 V CB -0.695 31.328 31.823 0.334 0.000 0.651 191 V HN 0.640 nan 8.190 nan 0.000 0.450 192 E N -0.455 119.877 120.200 0.220 0.000 2.437 192 E HA 0.287 4.636 4.350 -0.001 0.000 0.195 192 E C 1.382 178.114 176.600 0.219 0.000 1.029 192 E CA 0.612 57.168 56.400 0.261 0.000 0.948 192 E CB 0.708 30.579 29.700 0.285 0.000 1.082 192 E HN 0.642 nan 8.360 nan 0.000 0.456 193 G N 0.330 109.217 108.800 0.144 0.000 2.472 193 G HA2 0.060 4.019 3.960 -0.001 0.000 0.212 193 G HA3 0.060 4.019 3.960 -0.001 0.000 0.212 193 G C 1.260 176.183 174.900 0.037 0.000 1.484 193 G CA -0.136 45.022 45.100 0.097 0.000 0.542 193 G HN 0.049 nan 8.290 nan 0.000 1.118 194 I N 1.091 121.651 120.570 -0.017 0.000 2.628 194 I HA 0.294 4.463 4.170 -0.001 0.000 0.255 194 I C 0.679 176.722 176.117 -0.123 0.000 1.119 194 I CA 0.154 61.400 61.300 -0.090 0.000 1.448 194 I CB 0.076 37.983 38.000 -0.154 0.000 1.133 194 I HN -0.072 nan 8.210 nan 0.000 0.438 195 L N 1.748 122.887 121.223 -0.140 0.000 2.453 195 L HA 0.000 4.339 4.340 -0.001 0.000 0.272 195 L C 0.234 177.003 176.870 -0.168 0.000 1.182 195 L CA 0.182 54.882 54.840 -0.234 0.000 0.858 195 L CB 0.370 42.256 42.059 -0.288 0.000 1.120 195 L HN 0.224 nan 8.230 nan 0.000 0.474 196 F N -0.071 119.861 119.950 -0.029 0.000 2.571 196 F HA -0.368 4.158 4.527 -0.002 0.000 0.515 196 F C 2.225 177.764 175.800 -0.434 0.000 0.532 196 F CA 1.166 59.004 58.000 -0.269 0.000 1.158 196 F CB -1.759 36.888 39.000 -0.588 0.000 1.848 196 F HN 0.629 nan 8.300 nan 0.000 0.266 197 S N 0.378 116.048 115.700 -0.052 0.000 2.419 197 S HA -0.051 4.418 4.470 -0.001 0.000 0.235 197 S C 2.259 177.059 174.600 0.334 0.000 1.019 197 S CA 1.676 59.981 58.200 0.175 0.000 0.982 197 S CB -0.873 62.465 63.200 0.229 0.000 0.789 197 S HN 0.677 nan 8.310 nan 0.000 0.490 198 G N 1.160 110.097 108.800 0.227 0.000 2.414 198 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.215 198 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.215 198 G C 1.617 176.690 174.900 0.288 0.000 1.188 198 G CA 0.916 46.157 45.100 0.236 0.000 0.783 198 G HN 0.638 nan 8.290 nan 0.000 0.537 199 S N 0.367 116.249 115.700 0.302 0.000 2.453 199 S HA 0.113 4.582 4.470 -0.001 0.000 0.231 199 S C 1.910 176.912 174.600 0.670 0.000 1.005 199 S CA 0.232 58.678 58.200 0.410 0.000 0.949 199 S CB -0.328 62.983 63.200 0.185 0.000 0.774 199 S HN 0.437 nan 8.310 nan 0.000 0.510 200 F N 0.680 120.874 119.950 0.407 0.000 2.146 200 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 200 F C 2.904 178.897 175.800 0.321 0.000 1.096 200 F CA 0.434 58.609 58.000 0.291 0.000 1.275 200 F CB -0.288 38.917 39.000 0.343 0.000 1.008 200 F HN 0.334 nan 8.300 nan 0.000 0.480 201 C N 0.439 120.075 119.300 0.559 0.000 2.435 201 C HA -0.016 4.443 4.460 -0.001 0.000 0.279 201 C C 3.005 178.205 174.990 0.350 0.000 1.321 201 C CA 1.135 60.402 59.018 0.415 0.000 1.752 201 C CB -1.330 26.392 27.740 -0.031 0.000 1.959 201 C HN 0.441 nan 8.230 nan 0.000 0.500 202 A N 0.211 123.226 122.820 0.326 0.000 2.015 202 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 202 A C 1.953 179.776 177.584 0.399 0.000 1.163 202 A CA 1.650 53.859 52.037 0.288 0.000 0.646 202 A CB -0.612 18.590 19.000 0.336 0.000 0.806 202 A HN 0.676 nan 8.150 nan 0.000 0.448 203 I N -1.923 118.871 120.570 0.373 0.000 2.761 203 I HA -0.138 4.031 4.170 -0.001 0.000 0.261 203 I C 1.882 178.093 176.117 0.158 0.000 1.198 203 I CA 0.714 62.191 61.300 0.296 0.000 1.482 203 I CB -0.277 37.807 38.000 0.140 0.000 1.100 203 I HN 0.301 nan 8.210 nan 0.000 0.445 204 F N -0.040 120.065 119.950 0.258 0.000 2.234 204 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 204 F C 2.359 178.214 175.800 0.092 0.000 1.087 204 F CA 1.060 59.165 58.000 0.175 0.000 1.340 204 F CB -0.472 38.658 39.000 0.217 0.000 1.031 204 F HN 0.249 nan 8.300 nan 0.000 0.500 205 W N 0.557 121.897 121.300 0.066 0.000 2.308 205 W HA -0.323 4.337 4.660 -0.002 0.000 0.301 205 W C 1.613 177.915 176.519 -0.361 0.000 1.220 205 W CA 1.849 59.031 57.345 -0.273 0.000 1.240 205 W CB -0.711 28.542 29.460 -0.345 0.000 1.142 205 W HN 0.120 nan 8.180 nan 0.000 0.521 206 F N 0.524 120.498 119.950 0.040 0.000 2.335 206 F HA -0.085 4.441 4.527 -0.001 0.000 0.296 206 F C 2.567 178.317 175.800 -0.083 0.000 1.091 206 F CA 1.629 59.602 58.000 -0.045 0.000 1.399 206 F CB -0.597 38.465 39.000 0.104 0.000 1.067 206 F HN -0.249 nan 8.300 nan 0.000 0.520 207 K N 0.827 121.306 120.400 0.132 0.000 2.103 207 K HA -0.261 4.059 4.320 -0.001 0.000 0.207 207 K C 2.082 178.628 176.600 -0.089 0.000 1.048 207 K CA 1.485 57.809 56.287 0.062 0.000 0.930 207 K CB -0.068 32.538 32.500 0.176 0.000 0.716 207 K HN -0.074 nan 8.250 nan 0.000 0.444 208 K N 1.345 121.578 120.400 -0.278 0.000 2.365 208 K HA -0.067 4.252 4.320 -0.001 0.000 0.199 208 K C 1.210 177.555 176.600 -0.425 0.000 1.045 208 K CA 1.304 57.306 56.287 -0.475 0.000 0.962 208 K CB 0.141 32.097 32.500 -0.907 0.000 0.759 208 K HN 0.396 nan 8.250 nan 0.000 0.469 209 Q N -0.085 119.502 119.800 -0.356 0.000 2.246 209 Q HA 0.144 4.483 4.340 -0.001 0.000 0.202 209 Q C -0.423 175.517 176.000 -0.099 0.000 0.883 209 Q CA -0.149 55.502 55.803 -0.253 0.000 0.952 209 Q CB 0.135 28.724 28.738 -0.249 0.000 1.078 209 Q HN 0.150 nan 8.270 nan 0.000 0.493 210 N N 1.455 120.112 118.700 -0.071 0.000 2.721 210 N HA -0.169 4.571 4.740 -0.001 0.000 0.249 210 N C -1.258 174.271 175.510 0.032 0.000 1.072 210 N CA 1.171 54.211 53.050 -0.017 0.000 0.710 210 N CB -0.784 37.682 38.487 -0.036 0.000 0.993 210 N HN 0.302 nan 8.380 nan 0.000 0.547 211 K N -0.492 119.957 120.400 0.083 0.000 2.444 211 K HA 0.684 5.003 4.320 -0.001 0.000 0.252 211 K C 0.263 176.959 176.600 0.159 0.000 0.993 211 K CA -0.915 55.439 56.287 0.111 0.000 0.847 211 K CB 1.381 33.951 32.500 0.117 0.000 1.340 211 K HN 0.069 nan 8.250 nan 0.000 0.446 212 L N 1.992 123.335 121.223 0.201 0.000 3.512 212 L HA -0.210 4.129 4.340 -0.001 0.000 0.446 212 L C -0.246 176.826 176.870 0.337 0.000 1.290 212 L CA 0.408 55.474 54.840 0.377 0.000 0.871 212 L CB -2.368 39.809 42.059 0.197 0.000 1.767 212 L HN 0.988 nan 8.230 nan 0.000 0.855 213 H N -1.079 118.050 119.070 0.098 0.000 1.519 213 H HA 0.021 4.576 4.556 -0.001 0.000 0.334 213 H C 1.338 176.708 175.328 0.070 0.000 0.779 213 H CA 0.665 56.765 56.048 0.086 0.000 1.116 213 H CB -1.010 28.791 29.762 0.065 0.000 1.484 213 H HN 0.805 nan 8.280 nan 0.000 0.260 214 G N 1.126 109.906 108.800 -0.034 0.000 2.175 214 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.244 214 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.244 214 G C 0.809 175.550 174.900 -0.266 0.000 0.982 214 G CA 0.261 45.277 45.100 -0.139 0.000 0.641 214 G HN 0.650 nan 8.290 nan 0.000 0.527 215 L N 1.611 122.676 121.223 -0.263 0.000 2.156 215 L HA 0.202 4.541 4.340 -0.001 0.000 0.208 215 L C 2.756 179.554 176.870 -0.121 0.000 1.095 215 L CA 3.468 58.202 54.840 -0.177 0.000 0.770 215 L CB -0.724 41.336 42.059 0.002 0.000 0.914 215 L HN 0.655 nan 8.230 nan 0.000 0.439 216 T N -4.396 110.118 114.554 -0.067 0.000 2.983 216 T HA -0.063 4.286 4.350 -0.001 0.000 0.250 216 T C 1.912 176.525 174.700 -0.144 0.000 1.037 216 T CA 0.652 62.686 62.100 -0.110 0.000 1.142 216 T CB -0.973 67.897 68.868 0.003 0.000 0.876 216 T HN 0.221 nan 8.240 nan 0.000 0.455 217 F N 2.780 122.620 119.950 -0.183 0.000 2.186 217 F HA -0.062 4.464 4.527 -0.001 0.000 0.299 217 F C 2.806 178.403 175.800 -0.338 0.000 1.090 217 F CA 1.530 59.403 58.000 -0.212 0.000 1.307 217 F CB 0.038 38.926 39.000 -0.186 0.000 1.019 217 F HN 0.307 nan 8.300 nan 0.000 0.489 218 S N -0.162 115.461 115.700 -0.128 0.000 2.345 218 S HA -0.291 4.178 4.470 -0.001 0.000 0.220 218 S C 1.723 176.082 174.600 -0.403 0.000 1.031 218 S CA 1.405 59.419 58.200 -0.311 0.000 0.996 218 S CB -1.195 61.824 63.200 -0.302 0.000 0.882 218 S HN 0.522 nan 8.310 nan 0.000 0.445 219 N N 1.991 120.433 118.700 -0.431 0.000 2.247 219 N HA -0.257 4.482 4.740 -0.001 0.000 0.189 219 N C 1.726 176.888 175.510 -0.579 0.000 1.009 219 N CA 1.629 54.316 53.050 -0.605 0.000 0.872 219 N CB -0.301 37.813 38.487 -0.620 0.000 0.980 219 N HN 0.727 nan 8.380 nan 0.000 0.436 220 E N -0.254 119.719 120.200 -0.378 0.000 2.047 220 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 220 E C 1.770 178.250 176.600 -0.199 0.000 0.987 220 E CA 0.998 57.306 56.400 -0.152 0.000 0.799 220 E CB -0.067 29.488 29.700 -0.241 0.000 0.752 220 E HN 0.469 nan 8.360 nan 0.000 0.449 221 L N 0.411 121.421 121.223 -0.356 0.000 2.240 221 L HA -0.020 4.320 4.340 -0.001 0.000 0.211 221 L C 2.326 179.067 176.870 -0.216 0.000 1.106 221 L CA 0.384 54.953 54.840 -0.451 0.000 0.793 221 L CB -0.104 41.249 42.059 -1.175 0.000 0.927 221 L HN 0.223 nan 8.230 nan 0.000 0.446 222 I N -1.072 119.318 120.570 -0.300 0.000 2.333 222 I HA -0.226 3.944 4.170 -0.001 0.000 0.246 222 I C 2.800 178.732 176.117 -0.309 0.000 1.106 222 I CA 1.164 62.225 61.300 -0.398 0.000 1.411 222 I CB -0.247 37.371 38.000 -0.637 0.000 1.082 222 I HN 0.190 nan 8.210 nan 0.000 0.420 223 S N 1.089 116.564 115.700 -0.375 0.000 2.382 223 S HA -0.218 4.251 4.470 -0.001 0.000 0.228 223 S C 2.316 176.998 174.600 0.136 0.000 1.027 223 S CA 1.274 59.436 58.200 -0.063 0.000 0.991 223 S CB -0.266 62.991 63.200 0.094 0.000 0.823 223 S HN 0.309 nan 8.310 nan 0.000 0.469 224 R N 0.358 120.894 120.500 0.061 0.000 2.090 224 R HA -0.065 4.274 4.340 -0.001 0.000 0.228 224 R C 1.614 177.967 176.300 0.089 0.000 1.110 224 R CA 1.589 57.737 56.100 0.079 0.000 0.973 224 R CB -0.574 29.744 30.300 0.030 0.000 0.869 224 R HN 0.446 nan 8.270 nan 0.000 0.440 225 D N 0.729 121.187 120.400 0.095 0.000 2.078 225 D HA -0.149 4.490 4.640 -0.001 0.000 0.193 225 D C 1.700 178.011 176.300 0.020 0.000 0.990 225 D CA 1.081 55.144 54.000 0.105 0.000 0.827 225 D CB -0.060 40.937 40.800 0.329 0.000 0.975 225 D HN 0.155 nan 8.370 nan 0.000 0.451 226 E N 0.294 120.623 120.200 0.214 0.000 2.333 226 E HA -0.082 4.267 4.350 -0.001 0.000 0.198 226 E C 1.988 178.763 176.600 0.292 0.000 1.007 226 E CA 0.462 57.088 56.400 0.376 0.000 0.845 226 E CB -0.362 29.643 29.700 0.508 0.000 0.766 226 E HN 0.332 nan 8.360 nan 0.000 0.507 227 G N 1.059 109.991 108.800 0.221 0.000 2.402 227 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 227 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 227 G C 1.632 176.640 174.900 0.181 0.000 1.162 227 G CA 0.526 45.745 45.100 0.198 0.000 0.777 227 G HN 0.269 nan 8.290 nan 0.000 0.539 228 L N 0.250 121.547 121.223 0.123 0.000 2.042 228 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 228 L C 2.661 179.700 176.870 0.281 0.000 1.076 228 L CA 2.084 57.042 54.840 0.197 0.000 0.749 228 L CB -0.553 41.580 42.059 0.123 0.000 0.893 228 L HN 0.443 nan 8.230 nan 0.000 0.432 229 H N -2.216 117.092 119.070 0.397 0.000 2.428 229 H HA -0.077 4.478 4.556 -0.001 0.000 0.296 229 H C 1.959 177.452 175.328 0.276 0.000 1.062 229 H CA 1.243 57.529 56.048 0.397 0.000 1.350 229 H CB -0.170 29.801 29.762 0.348 0.000 1.403 229 H HN 0.349 nan 8.280 nan 0.000 0.533 230 T N 0.634 115.375 114.554 0.312 0.000 2.622 230 T HA -0.181 4.168 4.350 -0.001 0.000 0.266 230 T C 1.473 176.240 174.700 0.111 0.000 1.047 230 T CA 1.612 63.828 62.100 0.194 0.000 1.159 230 T CB -0.373 68.591 68.868 0.161 0.000 0.863 230 T HN 0.331 nan 8.240 nan 0.000 0.422 231 D N 0.297 120.766 120.400 0.114 0.000 2.172 231 D HA -0.085 4.555 4.640 -0.001 0.000 0.196 231 D C 1.620 177.741 176.300 -0.298 0.000 0.999 231 D CA 0.713 54.731 54.000 0.029 0.000 0.856 231 D CB -0.436 40.532 40.800 0.279 0.000 0.934 231 D HN 0.321 nan 8.370 nan 0.000 0.453 232 F N 1.661 121.321 119.950 -0.484 0.000 2.075 232 F HA -0.208 4.319 4.527 -0.001 0.000 0.297 232 F C 1.886 177.426 175.800 -0.434 0.000 1.113 232 F CA 1.337 58.853 58.000 -0.808 0.000 1.218 232 F CB -0.286 38.255 39.000 -0.766 0.000 0.984 232 F HN -0.103 nan 8.300 nan 0.000 0.472 233 N N -0.008 118.683 118.700 -0.014 0.000 2.272 233 N HA -0.191 4.548 4.740 -0.001 0.000 0.185 233 N C 1.946 177.383 175.510 -0.121 0.000 1.014 233 N CA 1.486 54.523 53.050 -0.020 0.000 0.870 233 N CB -1.229 37.279 38.487 0.035 0.000 0.975 233 N HN 0.355 nan 8.380 nan 0.000 0.433 234 c N 0.325 118.839 118.600 -0.145 0.000 2.436 234 c HA -0.006 4.564 4.570 -0.001 0.000 0.277 234 c C 2.660 176.678 174.090 -0.120 0.000 1.241 234 c CA 0.057 56.334 56.329 -0.086 0.000 1.721 234 c CB -1.198 41.274 42.510 -0.065 0.000 2.043 234 c HN 0.393 nan 8.230 nan 0.000 0.472 235 L N 1.331 122.359 121.223 -0.324 0.000 2.127 235 L HA -0.092 4.247 4.340 -0.001 0.000 0.211 235 L C 1.956 178.645 176.870 -0.301 0.000 1.089 235 L CA 1.961 56.594 54.840 -0.345 0.000 0.757 235 L CB -0.615 41.093 42.059 -0.586 0.000 0.899 235 L HN 0.335 nan 8.230 nan 0.000 0.434 236 I N -2.367 117.990 120.570 -0.354 0.000 2.500 236 I HA -0.215 3.954 4.170 -0.001 0.000 0.252 236 I C 2.314 178.445 176.117 0.023 0.000 1.142 236 I CA 1.154 62.366 61.300 -0.147 0.000 1.451 236 I CB -1.128 36.856 38.000 -0.027 0.000 1.093 236 I HN 0.192 nan 8.210 nan 0.000 0.430 237 Y N 1.143 121.390 120.300 -0.088 0.000 2.224 237 Y HA -0.294 4.256 4.550 -0.001 0.000 0.289 237 Y C 2.906 178.784 175.900 -0.036 0.000 1.146 237 Y CA 1.558 59.633 58.100 -0.041 0.000 1.182 237 Y CB 0.010 38.435 38.460 -0.059 0.000 0.983 237 Y HN 0.209 nan 8.280 nan 0.000 0.524 238 S N -0.077 115.605 115.700 -0.030 0.000 2.400 238 S HA -0.185 4.284 4.470 -0.001 0.000 0.232 238 S C 1.580 176.125 174.600 -0.092 0.000 1.025 238 S CA 1.727 59.879 58.200 -0.080 0.000 0.993 238 S CB -0.489 62.687 63.200 -0.039 0.000 0.808 238 S HN 0.541 nan 8.310 nan 0.000 0.478 239 L N 0.567 121.750 121.223 -0.067 0.000 2.585 239 L HA 0.422 4.761 4.340 -0.001 0.000 0.226 239 L C 0.258 177.112 176.870 -0.026 0.000 1.113 239 L CA -0.338 54.488 54.840 -0.023 0.000 0.876 239 L CB 0.031 42.099 42.059 0.013 0.000 1.072 239 L HN 0.263 nan 8.230 nan 0.000 0.468 240 L N 0.978 122.162 121.223 -0.064 0.000 2.477 240 L HA 0.032 4.371 4.340 -0.001 0.000 0.272 240 L C 1.314 178.143 176.870 -0.068 0.000 1.157 240 L CA 0.452 55.274 54.840 -0.030 0.000 0.889 240 L CB 0.379 42.441 42.059 0.004 0.000 1.158 240 L HN 0.187 nan 8.230 nan 0.000 0.473 241 E N 3.062 123.249 120.200 -0.021 0.000 2.063 241 E HA -0.249 4.100 4.350 -0.001 0.000 0.221 241 E C -0.175 176.400 176.600 -0.042 0.000 1.052 241 E CA 1.831 58.217 56.400 -0.023 0.000 0.891 241 E CB -0.316 29.379 29.700 -0.008 0.000 0.792 241 E HN 0.657 nan 8.360 nan 0.000 0.482 242 N N 1.977 120.664 118.700 -0.023 0.000 2.546 242 N HA 0.134 4.873 4.740 -0.001 0.000 0.238 242 N C -0.784 174.706 175.510 -0.033 0.000 0.984 242 N CA -0.075 52.960 53.050 -0.024 0.000 0.935 242 N CB 0.983 39.470 38.487 0.000 0.000 1.122 242 N HN 0.108 nan 8.380 nan 0.000 0.510 243 K N 1.355 121.693 120.400 -0.102 0.000 2.355 243 K HA 0.194 4.513 4.320 -0.001 0.000 0.270 243 K C 0.525 177.145 176.600 0.032 0.000 1.003 243 K CA -0.424 55.767 56.287 -0.160 0.000 0.957 243 K CB 1.313 33.648 32.500 -0.274 0.000 0.939 243 K HN 0.317 nan 8.250 nan 0.000 0.482 244 L N 3.176 124.515 121.223 0.193 0.000 2.453 244 L HA 0.173 4.512 4.340 -0.001 0.000 0.261 244 L C -1.621 175.306 176.870 0.096 0.000 1.179 244 L CA -1.625 53.297 54.840 0.136 0.000 0.813 244 L CB 0.409 42.532 42.059 0.107 0.000 1.110 244 L HN 0.485 nan 8.230 nan 0.000 0.466 245 P HA 0.052 nan 4.420 nan 0.000 0.276 245 P C 0.179 177.494 177.300 0.025 0.000 1.235 245 P CA -0.343 62.777 63.100 0.033 0.000 0.772 245 P CB 0.479 32.190 31.700 0.019 0.000 0.871 246 E N 2.667 122.886 120.200 0.031 0.000 2.331 246 E HA -0.285 4.064 4.350 -0.001 0.000 0.199 246 E C 0.819 177.417 176.600 -0.003 0.000 1.008 246 E CA 0.918 57.327 56.400 0.014 0.000 0.843 246 E CB -0.337 29.375 29.700 0.022 0.000 0.761 246 E HN 0.239 nan 8.360 nan 0.000 0.507 247 N N 0.887 119.589 118.700 0.004 0.000 2.061 247 N HA -0.148 4.591 4.740 -0.001 0.000 0.193 247 N C 1.893 177.397 175.510 -0.009 0.000 1.030 247 N CA 1.801 54.855 53.050 0.006 0.000 0.856 247 N CB -0.261 38.235 38.487 0.014 0.000 1.023 247 N HN 0.162 nan 8.380 nan 0.000 0.424 248 V N 0.295 120.187 119.914 -0.036 0.000 2.346 248 V HA -0.089 4.030 4.120 -0.001 0.000 0.244 248 V C 2.474 178.471 176.094 -0.161 0.000 1.037 248 V CA 0.791 63.034 62.300 -0.095 0.000 1.029 248 V CB -0.577 31.170 31.823 -0.127 0.000 0.663 248 V HN 0.022 nan 8.190 nan 0.000 0.454 249 V N -0.053 119.771 119.914 -0.149 0.000 2.278 249 V HA -0.414 3.705 4.120 -0.001 0.000 0.251 249 V C 2.594 178.616 176.094 -0.121 0.000 1.062 249 V CA 2.492 64.683 62.300 -0.181 0.000 1.038 249 V CB -0.639 31.084 31.823 -0.167 0.000 0.646 249 V HN 0.620 nan 8.190 nan 0.000 0.447 250 Q N -0.772 118.990 119.800 -0.063 0.000 2.124 250 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 250 Q C 2.102 178.115 176.000 0.021 0.000 0.977 250 Q CA 1.758 57.549 55.803 -0.020 0.000 0.850 250 Q CB -0.214 28.524 28.738 0.000 0.000 0.901 250 Q HN 0.673 nan 8.270 nan 0.000 0.429 251 N N 0.573 119.291 118.700 0.030 0.000 2.106 251 N HA -0.097 4.642 4.740 -0.001 0.000 0.188 251 N C 1.705 177.352 175.510 0.229 0.000 1.029 251 N CA 0.988 54.117 53.050 0.131 0.000 0.848 251 N CB -0.207 38.378 38.487 0.164 0.000 1.007 251 N HN 0.196 nan 8.380 nan 0.000 0.423 252 I N 0.167 120.761 120.570 0.039 0.000 2.118 252 I HA -0.276 3.893 4.170 -0.001 0.000 0.241 252 I C 1.984 178.263 176.117 0.269 0.000 1.070 252 I CA 1.007 62.335 61.300 0.047 0.000 1.327 252 I CB -0.484 37.266 38.000 -0.418 0.000 1.034 252 I HN -0.048 nan 8.210 nan 0.000 0.405 253 V N 0.694 120.663 119.914 0.092 0.000 2.295 253 V HA -0.300 3.820 4.120 -0.001 0.000 0.246 253 V C 2.460 178.584 176.094 0.051 0.000 1.049 253 V CA 1.981 64.314 62.300 0.055 0.000 1.024 253 V CB -0.737 31.070 31.823 -0.027 0.000 0.648 253 V HN 0.367 nan 8.190 nan 0.000 0.447 254 K N 0.119 120.562 120.400 0.072 0.000 2.020 254 K HA -0.241 4.079 4.320 -0.001 0.000 0.212 254 K C 2.148 178.784 176.600 0.060 0.000 1.050 254 K CA 2.090 58.412 56.287 0.059 0.000 0.929 254 K CB -0.301 32.249 32.500 0.084 0.000 0.714 254 K HN 0.545 nan 8.250 nan 0.000 0.443 255 E N 0.200 120.508 120.200 0.180 0.000 2.118 255 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 255 E C 2.024 178.573 176.600 -0.086 0.000 0.992 255 E CA 1.067 57.582 56.400 0.191 0.000 0.804 255 E CB -0.135 29.869 29.700 0.507 0.000 0.741 255 E HN 0.385 nan 8.360 nan 0.000 0.458 256 A N 0.714 123.473 122.820 -0.100 0.000 1.933 256 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 256 A C 2.454 179.762 177.584 -0.461 0.000 1.175 256 A CA 1.129 52.826 52.037 -0.566 0.000 0.628 256 A CB -0.518 18.324 19.000 -0.264 0.000 0.814 256 A HN 0.134 nan 8.150 nan 0.000 0.444 257 V N -0.276 119.479 119.914 -0.264 0.000 2.379 257 V HA -0.179 3.941 4.120 -0.001 0.000 0.245 257 V C 2.575 178.502 176.094 -0.279 0.000 1.044 257 V CA 2.288 64.432 62.300 -0.261 0.000 1.036 257 V CB -0.494 31.213 31.823 -0.193 0.000 0.664 257 V HN 0.679 nan 8.190 nan 0.000 0.453 258 E N 0.027 120.098 120.200 -0.215 0.000 2.150 258 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 258 E C 2.023 178.453 176.600 -0.283 0.000 0.985 258 E CA 1.262 57.552 56.400 -0.184 0.000 0.814 258 E CB -0.246 29.400 29.700 -0.091 0.000 0.752 258 E HN 0.344 nan 8.360 nan 0.000 0.466 259 V N 0.386 120.059 119.914 -0.401 0.000 2.323 259 V HA -0.176 3.943 4.120 -0.001 0.000 0.244 259 V C 2.286 177.765 176.094 -1.025 0.000 1.041 259 V CA 1.865 63.847 62.300 -0.530 0.000 1.025 259 V CB -0.458 31.030 31.823 -0.559 0.000 0.656 259 V HN 0.273 nan 8.190 nan 0.000 0.451 260 E N 0.801 120.407 120.200 -0.989 0.000 2.070 260 E HA -0.252 4.097 4.350 -0.001 0.000 0.197 260 E C 2.330 178.403 176.600 -0.879 0.000 1.004 260 E CA 1.791 57.524 56.400 -1.112 0.000 0.805 260 E CB -0.308 29.057 29.700 -0.559 0.000 0.744 260 E HN 0.432 nan 8.360 nan 0.000 0.451 261 R N -0.134 120.067 120.500 -0.499 0.000 2.120 261 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 261 R C 2.494 178.675 176.300 -0.198 0.000 1.123 261 R CA 1.297 57.238 56.100 -0.264 0.000 0.975 261 R CB -0.463 29.732 30.300 -0.177 0.000 0.866 261 R HN 0.325 nan 8.270 nan 0.000 0.446 262 S N 0.070 115.616 115.700 -0.257 0.000 2.500 262 S HA -0.100 4.369 4.470 -0.001 0.000 0.239 262 S C 1.567 176.310 174.600 0.239 0.000 0.989 262 S CA 0.746 58.927 58.200 -0.032 0.000 0.951 262 S CB -0.479 62.718 63.200 -0.004 0.000 0.759 262 S HN 0.292 nan 8.310 nan 0.000 0.523 263 F N 1.657 121.604 119.950 -0.006 0.000 2.140 263 F HA 0.183 4.709 4.527 -0.001 0.000 0.278 263 F C 2.202 177.967 175.800 -0.058 0.000 1.121 263 F CA -0.083 57.897 58.000 -0.034 0.000 1.139 263 F CB -0.453 38.388 39.000 -0.264 0.000 1.062 263 F HN 0.151 nan 8.300 nan 0.000 0.501 264 I N -0.945 119.706 120.570 0.134 0.000 2.676 264 I HA -0.103 4.066 4.170 -0.001 0.000 0.259 264 I C 1.462 177.639 176.117 0.100 0.000 1.194 264 I CA 0.693 62.070 61.300 0.127 0.000 1.473 264 I CB -1.312 36.760 38.000 0.120 0.000 1.096 264 I HN 0.181 nan 8.210 nan 0.000 0.443 265 C N -0.346 118.987 119.300 0.055 0.000 3.070 265 C HA 0.313 4.772 4.460 -0.001 0.000 0.280 265 C C 2.051 177.064 174.990 0.038 0.000 1.264 265 C CA -0.017 59.019 59.018 0.031 0.000 1.690 265 C CB -0.674 27.067 27.740 0.001 0.000 2.049 265 C HN 0.550 nan 8.230 nan 0.000 0.636 266 E N -0.603 119.634 120.200 0.062 0.000 3.454 266 E HA 0.028 4.377 4.350 -0.001 0.000 0.208 266 E C 1.984 178.635 176.600 0.084 0.000 1.153 266 E CA 0.213 56.650 56.400 0.062 0.000 1.553 266 E CB 0.020 29.748 29.700 0.047 0.000 1.423 266 E HN 0.150 nan 8.360 nan 0.000 0.662 267 S N 0.602 116.381 115.700 0.131 0.000 2.338 267 S HA -0.006 4.463 4.470 -0.001 0.000 0.218 267 S C 0.469 175.129 174.600 0.100 0.000 1.032 267 S CA 0.770 59.050 58.200 0.134 0.000 0.999 267 S CB 0.100 63.435 63.200 0.225 0.000 0.905 267 S HN 0.010 nan 8.310 nan 0.000 0.439 268 L N 2.995 124.291 121.223 0.122 0.000 2.356 268 L HA 0.462 4.801 4.340 -0.001 0.000 0.264 268 L C -2.954 174.060 176.870 0.240 0.000 1.029 268 L CA -2.506 52.397 54.840 0.106 0.000 0.897 268 L CB 0.961 43.000 42.059 -0.032 0.000 1.256 268 L HN -0.121 nan 8.230 nan 0.000 0.444 269 P HA 0.034 nan 4.420 nan 0.000 0.265 269 P C 1.028 178.397 177.300 0.115 0.000 1.222 269 P CA -0.072 63.110 63.100 0.136 0.000 0.767 269 P CB 0.326 32.061 31.700 0.059 0.000 0.801 270 C N 1.518 120.830 119.300 0.019 0.000 2.419 270 C HA -0.110 4.349 4.460 -0.001 0.000 0.281 270 C C 1.857 176.610 174.990 -0.395 0.000 1.336 270 C CA 0.496 59.306 59.018 -0.346 0.000 1.770 270 C CB -1.382 26.213 27.740 -0.242 0.000 1.929 270 C HN 0.439 nan 8.230 nan 0.000 0.509 271 D N 0.648 120.921 120.400 -0.212 0.000 2.400 271 D HA 0.008 4.647 4.640 -0.001 0.000 0.242 271 D C 0.585 176.772 176.300 -0.188 0.000 1.077 271 D CA 0.709 54.592 54.000 -0.196 0.000 0.943 271 D CB -0.103 40.638 40.800 -0.099 0.000 0.882 271 D HN 0.578 nan 8.370 nan 0.000 0.529 272 L N 0.852 121.938 121.223 -0.228 0.000 3.313 272 L HA 0.232 4.571 4.340 -0.001 0.000 0.320 272 L C 0.822 177.568 176.870 -0.206 0.000 1.304 272 L CA -0.051 54.694 54.840 -0.158 0.000 0.920 272 L CB 1.229 43.257 42.059 -0.051 0.000 1.357 272 L HN -0.010 nan 8.230 nan 0.000 0.602 273 I N -2.236 118.103 120.570 -0.385 0.000 4.442 273 I HA 0.487 4.656 4.170 -0.001 0.000 0.331 273 I C 0.861 176.831 176.117 -0.247 0.000 1.364 273 I CA 0.958 62.068 61.300 -0.316 0.000 1.207 273 I CB 1.090 38.785 38.000 -0.509 0.000 1.298 273 I HN 0.336 nan 8.210 nan 0.000 0.463 274 G N 1.854 110.409 108.800 -0.409 0.000 2.425 274 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.177 274 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.177 274 G C 0.173 174.622 174.900 -0.752 0.000 0.999 274 G CA -0.128 44.849 45.100 -0.204 0.000 0.723 274 G HN 0.252 nan 8.290 nan 0.000 0.491 275 M N 0.668 119.557 119.600 -1.185 0.000 2.267 275 M HA 0.386 4.865 4.480 -0.001 0.000 0.303 275 M C 0.100 176.144 176.300 -0.428 0.000 1.164 275 M CA -0.616 54.080 55.300 -1.005 0.000 1.060 275 M CB 0.755 32.773 32.600 -0.971 0.000 1.455 275 M HN 0.150 nan 8.290 nan 0.000 0.483 276 N N 0.131 118.693 118.700 -0.229 0.000 2.444 276 N HA 0.187 4.926 4.740 -0.001 0.000 0.262 276 N C -0.030 175.450 175.510 -0.050 0.000 0.974 276 N CA 0.062 53.055 53.050 -0.094 0.000 0.933 276 N CB 1.523 40.000 38.487 -0.017 0.000 1.137 276 N HN 0.541 nan 8.380 nan 0.000 0.498 277 S N 3.368 119.036 115.700 -0.054 0.000 2.387 277 S HA -0.141 4.328 4.470 -0.001 0.000 0.230 277 S C 1.687 176.289 174.600 0.004 0.000 1.035 277 S CA 1.149 59.337 58.200 -0.021 0.000 1.014 277 S CB 0.051 63.241 63.200 -0.017 0.000 0.836 277 S HN 0.632 nan 8.310 nan 0.000 0.466 278 R N 0.965 121.469 120.500 0.006 0.000 2.093 278 R HA 0.143 4.482 4.340 -0.001 0.000 0.224 278 R C 2.201 178.509 176.300 0.014 0.000 1.101 278 R CA 0.640 56.749 56.100 0.015 0.000 0.979 278 R CB -1.074 29.236 30.300 0.017 0.000 0.877 278 R HN 0.407 nan 8.270 nan 0.000 0.441 279 L N 0.705 121.939 121.223 0.018 0.000 2.046 279 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 279 L C 2.715 179.575 176.870 -0.017 0.000 1.077 279 L CA 1.247 56.082 54.840 -0.008 0.000 0.747 279 L CB -0.523 41.575 42.059 0.065 0.000 0.896 279 L HN 0.112 nan 8.230 nan 0.000 0.432 280 M N -0.177 119.496 119.600 0.122 0.000 2.065 280 M HA -0.249 4.230 4.480 -0.001 0.000 0.259 280 M C 2.551 178.905 176.300 0.091 0.000 1.069 280 M CA 2.135 57.549 55.300 0.190 0.000 1.110 280 M CB -0.479 32.200 32.600 0.131 0.000 1.328 280 M HN 0.105 nan 8.290 nan 0.000 0.405 281 S N -0.463 115.249 115.700 0.020 0.000 2.389 281 S HA -0.281 4.188 4.470 -0.001 0.000 0.231 281 S C 2.042 176.561 174.600 -0.134 0.000 1.052 281 S CA 1.961 60.133 58.200 -0.047 0.000 1.053 281 S CB -0.552 62.635 63.200 -0.022 0.000 0.886 281 S HN 0.717 nan 8.310 nan 0.000 0.456 282 Q N -0.897 118.845 119.800 -0.097 0.000 2.230 282 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 282 Q C 1.760 177.655 176.000 -0.174 0.000 0.963 282 Q CA 1.199 56.915 55.803 -0.145 0.000 0.866 282 Q CB -0.288 28.422 28.738 -0.047 0.000 0.931 282 Q HN 0.840 nan 8.270 nan 0.000 0.452 283 Y N 0.500 120.661 120.300 -0.231 0.000 2.263 283 Y HA -0.191 4.358 4.550 -0.001 0.000 0.292 283 Y C 1.895 177.771 175.900 -0.040 0.000 1.130 283 Y CA 0.975 58.978 58.100 -0.162 0.000 1.179 283 Y CB -0.035 38.342 38.460 -0.139 0.000 0.998 283 Y HN 0.030 nan 8.280 nan 0.000 0.532 284 I N 0.790 121.312 120.570 -0.080 0.000 2.099 284 I HA -0.287 3.882 4.170 -0.001 0.000 0.239 284 I C 2.264 178.173 176.117 -0.347 0.000 1.066 284 I CA 1.470 62.657 61.300 -0.189 0.000 1.324 284 I CB -1.576 36.309 38.000 -0.193 0.000 1.037 284 I HN 0.285 nan 8.210 nan 0.000 0.401 285 E N 0.685 120.583 120.200 -0.503 0.000 2.048 285 E HA -0.294 4.055 4.350 -0.001 0.000 0.202 285 E C 2.186 178.577 176.600 -0.349 0.000 1.021 285 E CA 1.580 57.576 56.400 -0.673 0.000 0.825 285 E CB -1.117 27.775 29.700 -1.346 0.000 0.756 285 E HN 0.501 nan 8.360 nan 0.000 0.454 286 F N 1.997 121.706 119.950 -0.402 0.000 2.065 286 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 286 F C 2.336 177.922 175.800 -0.356 0.000 1.112 286 F CA 1.450 59.249 58.000 -0.335 0.000 1.212 286 F CB -0.473 38.304 39.000 -0.372 0.000 0.975 286 F HN -0.177 nan 8.300 nan 0.000 0.476 287 V N 0.944 120.489 119.914 -0.616 0.000 2.233 287 V HA -0.343 3.776 4.120 -0.001 0.000 0.247 287 V C 2.844 178.675 176.094 -0.438 0.000 1.050 287 V CA 2.121 64.060 62.300 -0.602 0.000 1.010 287 V CB -1.773 29.803 31.823 -0.412 0.000 0.637 287 V HN 0.546 nan 8.190 nan 0.000 0.444 288 A N -0.118 122.503 122.820 -0.331 0.000 1.927 288 A HA -0.338 3.982 4.320 -0.001 0.000 0.220 288 A C 2.001 179.436 177.584 -0.250 0.000 1.185 288 A CA 2.385 54.272 52.037 -0.250 0.000 0.639 288 A CB -0.804 18.068 19.000 -0.213 0.000 0.820 288 A HN 0.589 nan 8.150 nan 0.000 0.451 289 D N -0.928 119.301 120.400 -0.286 0.000 2.092 289 D HA -0.192 4.447 4.640 -0.001 0.000 0.193 289 D C 2.091 178.220 176.300 -0.285 0.000 0.994 289 D CA 1.666 55.510 54.000 -0.260 0.000 0.828 289 D CB -0.417 40.245 40.800 -0.230 0.000 0.963 289 D HN 0.611 nan 8.370 nan 0.000 0.450 290 R N 0.657 120.895 120.500 -0.436 0.000 2.127 290 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 290 R C 2.309 178.467 176.300 -0.236 0.000 1.134 290 R CA 0.706 56.582 56.100 -0.375 0.000 0.975 290 R CB -0.329 29.634 30.300 -0.562 0.000 0.865 290 R HN 0.190 nan 8.270 nan 0.000 0.447 291 L N 0.530 121.616 121.223 -0.228 0.000 2.005 291 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 291 L C 1.930 178.724 176.870 -0.127 0.000 1.072 291 L CA 1.427 56.177 54.840 -0.150 0.000 0.744 291 L CB -0.658 41.318 42.059 -0.138 0.000 0.895 291 L HN 0.291 nan 8.230 nan 0.000 0.433 292 L N 0.629 121.770 121.223 -0.137 0.000 2.085 292 L HA -0.282 4.057 4.340 -0.001 0.000 0.218 292 L C 2.822 179.644 176.870 -0.081 0.000 1.080 292 L CA 1.793 56.566 54.840 -0.111 0.000 0.776 292 L CB -1.457 40.533 42.059 -0.114 0.000 0.891 292 L HN 0.380 nan 8.230 nan 0.000 0.437 293 E N -1.730 118.418 120.200 -0.087 0.000 2.047 293 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 293 E C 2.397 178.980 176.600 -0.029 0.000 0.987 293 E CA 1.424 57.793 56.400 -0.052 0.000 0.799 293 E CB -1.052 28.612 29.700 -0.059 0.000 0.752 293 E HN 0.543 nan 8.360 nan 0.000 0.449 294 c N 0.736 119.309 118.600 -0.045 0.000 2.419 294 c HA -0.035 4.535 4.570 -0.001 0.000 0.281 294 c C 2.453 176.539 174.090 -0.006 0.000 1.336 294 c CA 0.367 56.683 56.329 -0.022 0.000 1.770 294 c CB -1.088 41.401 42.510 -0.035 0.000 1.929 294 c HN 0.300 nan 8.230 nan 0.000 0.509 295 L N 0.397 121.603 121.223 -0.028 0.000 2.592 295 L HA 0.233 4.572 4.340 -0.001 0.000 0.227 295 L C 1.600 178.539 176.870 0.115 0.000 1.127 295 L CA 0.877 55.709 54.840 -0.013 0.000 0.884 295 L CB -0.427 41.518 42.059 -0.190 0.000 1.065 295 L HN 0.526 nan 8.230 nan 0.000 0.457 296 G N -0.016 108.827 108.800 0.071 0.000 2.289 296 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.280 296 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.280 296 G C -0.229 174.716 174.900 0.075 0.000 1.089 296 G CA -0.002 45.148 45.100 0.084 0.000 0.939 296 G HN 0.316 nan 8.290 nan 0.000 0.499 297 C N 0.029 119.347 119.300 0.029 0.000 2.994 297 C HA 0.839 5.298 4.460 -0.001 0.000 0.304 297 C C 0.854 175.841 174.990 -0.004 0.000 1.273 297 C CA -0.102 58.925 59.018 0.015 0.000 1.537 297 C CB 1.756 29.491 27.740 -0.007 0.000 2.001 297 C HN 1.119 nan 8.230 nan 0.000 0.471 298 S N 1.535 117.239 115.700 0.007 0.000 2.576 298 S HA 0.334 4.803 4.470 -0.001 0.000 0.276 298 S C -0.276 174.301 174.600 -0.038 0.000 1.339 298 S CA -0.434 57.773 58.200 0.012 0.000 1.039 298 S CB 0.376 63.608 63.200 0.053 0.000 0.902 298 S HN 0.668 nan 8.310 nan 0.000 0.516 299 K N -0.011 120.323 120.400 -0.110 0.000 2.202 299 K HA 0.327 4.646 4.320 -0.001 0.000 0.238 299 K C 0.759 177.213 176.600 -0.245 0.000 1.070 299 K CA 0.061 56.173 56.287 -0.292 0.000 0.859 299 K CB 0.170 32.325 32.500 -0.576 0.000 1.140 299 K HN 0.630 nan 8.250 nan 0.000 0.515 300 V N -3.621 116.155 119.914 -0.230 0.000 3.443 300 V HA 0.189 4.308 4.120 -0.001 0.000 0.277 300 V C 0.186 176.325 176.094 0.076 0.000 1.648 300 V CA -0.164 62.123 62.300 -0.023 0.000 1.058 300 V CB -0.020 31.817 31.823 0.024 0.000 0.877 300 V HN 0.726 nan 8.190 nan 0.000 0.417 301 F N 1.336 121.204 119.950 -0.137 0.000 2.825 301 F HA 0.534 5.061 4.527 -0.002 0.000 0.322 301 F C 0.750 176.546 175.800 -0.007 0.000 1.127 301 F CA -0.887 57.088 58.000 -0.041 0.000 1.164 301 F CB -0.007 38.957 39.000 -0.060 0.000 1.101 301 F HN 0.249 nan 8.300 nan 0.000 0.529 302 H N 0.727 119.878 119.070 0.135 0.000 2.655 302 H HA -0.038 4.517 4.556 -0.002 0.000 0.223 302 H C -0.178 175.231 175.328 0.135 0.000 0.642 302 H CA 1.046 57.155 56.048 0.101 0.000 1.452 302 H CB -0.907 28.875 29.762 0.034 0.000 1.381 302 H HN 0.189 nan 8.280 nan 0.000 0.380 303 S N 2.939 118.799 115.700 0.266 0.000 2.575 303 S HA 0.392 4.861 4.470 -0.001 0.000 0.278 303 S C -0.161 174.531 174.600 0.154 0.000 1.139 303 S CA -1.518 56.819 58.200 0.228 0.000 0.954 303 S CB 2.455 65.874 63.200 0.365 0.000 1.054 303 S HN 0.293 nan 8.310 nan 0.000 0.483 304 K N 1.504 121.931 120.400 0.046 0.000 2.229 304 K HA 0.121 4.440 4.320 -0.001 0.000 0.250 304 K C 0.129 176.538 176.600 -0.318 0.000 1.016 304 K CA -0.266 55.975 56.287 -0.077 0.000 0.866 304 K CB 0.142 32.596 32.500 -0.077 0.000 1.028 304 K HN 0.642 nan 8.250 nan 0.000 0.514 305 N N 2.536 120.926 118.700 -0.516 0.000 2.399 305 N HA 0.035 4.774 4.740 -0.001 0.000 0.259 305 N C -1.686 173.502 175.510 -0.537 0.000 1.160 305 N CA -1.557 51.012 53.050 -0.801 0.000 0.946 305 N CB 0.562 38.599 38.487 -0.749 0.000 1.156 305 N HN 0.209 nan 8.380 nan 0.000 0.489 306 P HA -0.043 nan 4.420 nan 0.000 0.217 306 P C -0.617 176.273 177.300 -0.684 0.000 1.150 306 P CA 1.154 63.864 63.100 -0.650 0.000 0.832 306 P CB 0.081 31.250 31.700 -0.885 0.000 0.787 307 F N 0.460 120.166 119.950 -0.406 0.000 2.493 307 F HA 0.378 4.905 4.527 -0.001 0.000 0.329 307 F C 1.175 176.609 175.800 -0.612 0.000 1.126 307 F CA -1.314 56.230 58.000 -0.761 0.000 0.937 307 F CB 0.333 38.366 39.000 -1.612 0.000 1.146 307 F HN -0.249 nan 8.300 nan 0.000 0.442 308 N N 1.883 120.410 118.700 -0.287 0.000 2.373 308 N HA -0.040 4.700 4.740 -0.001 0.000 0.181 308 N C 0.173 175.680 175.510 -0.004 0.000 1.082 308 N CA -0.233 52.743 53.050 -0.124 0.000 0.885 308 N CB -0.186 38.267 38.487 -0.057 0.000 0.977 308 N HN 0.707 nan 8.380 nan 0.000 0.462 309 W N 0.000 121.338 121.300 0.063 0.000 2.388 309 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 309 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 309 W CB 0.000 29.442 29.460 -0.030 0.000 1.126 309 W HN 0.000 nan 8.180 nan 0.000 0.535