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 1qdr_1_A DATA FIRST_RESID 40 DATA SEQUENCE MVEPQHNVMQ MGGDFANNPN AQQFIDKMVN KHGFDRQQLQ EILSQAKRLD DATA SEQUENCE SVLRLMDNQX XXXXXXXXXG PNGAWLRYRK KFITPDNVQN GVVFWNQYED DATA SEQUENCE ALNRAWQVYG VPPEIIVGII GVETRWGRVM GKTRILDALA TLSFNYPRRA DATA SEQUENCE EYFSGELETF LLMARDEQDD PLNLKGSFAG AMGYGQFMPS SYKQYAVDFS DATA SEQUENCE GDGHINLWDP VDAIGSVANY FKAHGWVKGD QVAVMANGQA PGLPNGFKTK DATA SEQUENCE YSISQLAAAG LTPQQPLGNH QQASLLRLDV GTGYQYWYGL PNFYTITRYN DATA SEQUENCE HSTHYAMAVW QLGQAVALAR VQ 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.294 176.300 -0.009 0.000 1.140 40 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 40 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 41 V N 3.291 123.199 119.914 -0.010 0.000 2.508 41 V HA 0.520 4.652 4.120 0.020 0.000 0.281 41 V C -0.655 175.424 176.094 -0.025 0.000 1.041 41 V CA -0.012 62.278 62.300 -0.017 0.000 1.016 41 V CB 1.032 32.847 31.823 -0.014 0.000 0.984 41 V HN 0.679 nan 8.190 nan 0.000 0.478 42 E N 8.694 128.870 120.200 -0.039 0.000 2.376 42 E HA 0.289 4.650 4.350 0.020 0.000 0.236 42 E C -1.711 174.829 176.600 -0.100 0.000 0.962 42 E CA -1.466 54.902 56.400 -0.053 0.000 0.768 42 E CB 1.225 30.903 29.700 -0.037 0.000 1.236 42 E HN 0.665 nan 8.360 nan 0.000 0.431 43 P HA -0.171 nan 4.420 nan 0.000 0.220 43 P C -0.020 177.050 177.300 -0.383 0.000 1.148 43 P CA 0.620 63.507 63.100 -0.356 0.000 0.803 43 P CB 0.499 31.834 31.700 -0.608 0.000 0.782 44 Q N -1.473 118.186 119.800 -0.236 0.000 2.434 44 Q HA -0.227 4.124 4.340 0.020 0.000 0.299 44 Q C 0.876 176.821 176.000 -0.092 0.000 1.286 44 Q CA 0.243 55.974 55.803 -0.120 0.000 0.872 44 Q CB -1.681 27.017 28.738 -0.067 0.000 1.193 44 Q HN 0.574 nan 8.270 nan 0.000 0.466 45 H N 0.456 119.533 119.070 0.013 0.000 2.426 45 H HA -0.124 4.444 4.556 0.020 0.000 0.298 45 H C 1.910 177.245 175.328 0.012 0.000 1.107 45 H CA 1.777 57.832 56.048 0.012 0.000 1.298 45 H CB 0.033 29.801 29.762 0.010 0.000 1.377 45 H HN 0.657 nan 8.280 nan 0.000 0.519 46 N N 0.842 119.614 118.700 0.120 0.000 2.461 46 N HA -0.048 4.704 4.740 0.020 0.000 0.188 46 N C 0.209 175.746 175.510 0.046 0.000 1.134 46 N CA 0.108 53.201 53.050 0.072 0.000 0.878 46 N CB -0.192 38.329 38.487 0.057 0.000 0.972 46 N HN -0.029 nan 8.380 nan 0.000 0.456 47 V N 2.048 121.985 119.914 0.038 0.000 2.221 47 V HA 0.222 4.354 4.120 0.020 0.000 0.258 47 V C 0.920 177.035 176.094 0.034 0.000 1.179 47 V CA -0.147 62.170 62.300 0.028 0.000 1.022 47 V CB 0.435 32.267 31.823 0.016 0.000 1.228 47 V HN 0.200 nan 8.190 nan 0.000 0.487 48 M N 1.360 120.980 119.600 0.035 0.000 2.441 48 M HA 0.256 4.748 4.480 0.020 0.000 0.244 48 M C 0.581 176.898 176.300 0.029 0.000 1.122 48 M CA 0.390 55.711 55.300 0.035 0.000 1.041 48 M CB 0.154 32.775 32.600 0.033 0.000 1.438 48 M HN 0.554 nan 8.290 nan 0.000 0.484 49 Q N 1.853 121.670 119.800 0.028 0.000 2.333 49 Q HA 0.523 4.875 4.340 0.020 0.000 0.268 49 Q C -0.760 175.258 176.000 0.031 0.000 1.007 49 Q CA -0.129 55.689 55.803 0.026 0.000 0.810 49 Q CB 1.493 30.244 28.738 0.021 0.000 1.264 49 Q HN 0.382 nan 8.270 nan 0.000 0.452 50 M N 1.208 120.830 119.600 0.037 0.000 2.409 50 M HA 0.858 5.350 4.480 0.020 0.000 0.329 50 M C 0.321 176.649 176.300 0.046 0.000 1.180 50 M CA -0.640 54.688 55.300 0.047 0.000 1.053 50 M CB 1.381 34.019 32.600 0.063 0.000 1.586 50 M HN 0.500 nan 8.290 nan 0.000 0.461 51 G N 0.076 108.904 108.800 0.046 0.000 2.583 51 G HA2 0.757 4.729 3.960 0.020 0.000 0.280 51 G HA3 0.757 4.729 3.960 0.020 0.000 0.280 51 G C -0.044 174.885 174.900 0.048 0.000 1.376 51 G CA -0.525 44.598 45.100 0.037 0.000 1.043 51 G HN 1.397 nan 8.290 nan 0.000 0.538 52 G N -1.103 107.711 108.800 0.024 0.000 2.660 52 G HA2 -0.150 3.821 3.960 0.020 0.000 0.247 52 G HA3 -0.150 3.821 3.960 0.020 0.000 0.247 52 G C 0.302 175.169 174.900 -0.056 0.000 1.328 52 G CA 0.411 45.517 45.100 0.010 0.000 0.884 52 G HN 0.541 nan 8.290 nan 0.000 0.531 53 D N -0.436 119.867 120.400 -0.161 0.000 2.263 53 D HA 0.022 4.674 4.640 0.020 0.000 0.208 53 D C 1.705 177.653 176.300 -0.586 0.000 0.971 53 D CA 1.482 55.228 54.000 -0.422 0.000 0.867 53 D CB -0.138 40.280 40.800 -0.635 0.000 0.929 53 D HN 0.298 nan 8.370 nan 0.000 0.492 54 F N -0.378 119.600 119.950 0.046 0.000 2.708 54 F HA 0.445 4.983 4.527 0.019 0.000 0.300 54 F C 1.821 177.611 175.800 -0.015 0.000 1.118 54 F CA -0.602 57.415 58.000 0.028 0.000 1.307 54 F CB -0.212 38.823 39.000 0.058 0.000 0.986 54 F HN -0.163 nan 8.300 nan 0.000 0.522 55 A N 0.685 123.554 122.820 0.081 0.000 1.873 55 A HA -0.209 4.123 4.320 0.020 0.000 0.218 55 A C 1.654 179.260 177.584 0.037 0.000 1.193 55 A CA 1.836 53.904 52.037 0.051 0.000 0.629 55 A CB -0.437 18.577 19.000 0.022 0.000 0.826 55 A HN 0.365 nan 8.150 nan 0.000 0.447 56 N N 0.288 119.006 118.700 0.030 0.000 2.538 56 N HA 0.059 4.811 4.740 0.020 0.000 0.291 56 N C -0.850 174.677 175.510 0.028 0.000 1.323 56 N CA -0.110 52.953 53.050 0.022 0.000 0.934 56 N CB 0.124 38.620 38.487 0.014 0.000 1.255 56 N HN 0.382 nan 8.380 nan 0.000 0.509 57 N N 1.700 120.421 118.700 0.035 0.000 2.457 57 N HA 0.225 4.977 4.740 0.020 0.000 0.250 57 N C -1.874 173.615 175.510 -0.035 0.000 0.982 57 N CA -1.632 51.438 53.050 0.035 0.000 0.941 57 N CB 2.101 40.656 38.487 0.113 0.000 1.120 57 N HN -0.071 nan 8.380 nan 0.000 0.505 58 P HA -0.076 nan 4.420 nan 0.000 0.218 58 P C 0.773 178.049 177.300 -0.040 0.000 1.148 58 P CA 1.064 64.155 63.100 -0.015 0.000 0.822 58 P CB 0.461 32.169 31.700 0.014 0.000 0.784 59 N N -0.442 118.233 118.700 -0.042 0.000 2.188 59 N HA -0.084 4.668 4.740 0.020 0.000 0.184 59 N C 1.732 177.049 175.510 -0.322 0.000 1.018 59 N CA 1.474 54.507 53.050 -0.028 0.000 0.858 59 N CB -0.913 37.667 38.487 0.156 0.000 0.989 59 N HN 0.081 nan 8.380 nan 0.000 0.426 60 A N 1.486 123.834 122.820 -0.786 0.000 1.933 60 A HA -0.133 4.199 4.320 0.020 0.000 0.218 60 A C 2.195 179.548 177.584 -0.385 0.000 1.175 60 A CA 1.084 52.373 52.037 -1.246 0.000 0.628 60 A CB -0.297 18.084 19.000 -1.031 0.000 0.814 60 A HN 0.129 nan 8.150 nan 0.000 0.444 61 Q N -0.168 119.510 119.800 -0.203 0.000 2.050 61 Q HA -0.204 4.147 4.340 0.020 0.000 0.202 61 Q C 2.176 178.159 176.000 -0.030 0.000 0.980 61 Q CA 1.878 57.636 55.803 -0.074 0.000 0.840 61 Q CB -0.513 28.198 28.738 -0.045 0.000 0.898 61 Q HN 0.832 nan 8.270 nan 0.000 0.424 62 Q N -0.614 119.178 119.800 -0.014 0.000 2.084 62 Q HA -0.130 4.222 4.340 0.020 0.000 0.202 62 Q C 1.879 177.913 176.000 0.057 0.000 0.978 62 Q CA 1.129 56.947 55.803 0.025 0.000 0.844 62 Q CB -0.231 28.538 28.738 0.052 0.000 0.898 62 Q HN 0.277 nan 8.270 nan 0.000 0.426 63 F N 1.169 121.095 119.950 -0.041 0.000 2.134 63 F HA -0.189 4.350 4.527 0.020 0.000 0.299 63 F C 1.824 177.615 175.800 -0.015 0.000 1.097 63 F CA 1.186 59.201 58.000 0.026 0.000 1.264 63 F CB -0.054 39.051 39.000 0.175 0.000 1.001 63 F HN -0.038 nan 8.300 nan 0.000 0.479 64 I N 0.200 120.788 120.570 0.031 0.000 2.179 64 I HA -0.318 3.864 4.170 0.020 0.000 0.242 64 I C 2.002 178.053 176.117 -0.110 0.000 1.088 64 I CA 1.601 62.873 61.300 -0.047 0.000 1.357 64 I CB -0.675 37.343 38.000 0.029 0.000 1.051 64 I HN 0.082 nan 8.210 nan 0.000 0.409 65 D N 0.828 121.185 120.400 -0.072 0.000 2.149 65 D HA -0.214 4.438 4.640 0.020 0.000 0.198 65 D C 2.062 178.296 176.300 -0.111 0.000 0.990 65 D CA 1.208 55.170 54.000 -0.064 0.000 0.839 65 D CB -0.169 40.608 40.800 -0.037 0.000 0.948 65 D HN 0.318 nan 8.370 nan 0.000 0.460 66 K N -0.087 120.208 120.400 -0.175 0.000 2.025 66 K HA -0.094 4.238 4.320 0.020 0.000 0.207 66 K C 1.980 178.411 176.600 -0.282 0.000 1.049 66 K CA 0.858 57.012 56.287 -0.221 0.000 0.933 66 K CB 0.070 32.425 32.500 -0.241 0.000 0.714 66 K HN -0.085 nan 8.250 nan 0.000 0.438 67 M N 0.676 120.024 119.600 -0.418 0.000 2.159 67 M HA -0.121 4.371 4.480 0.020 0.000 0.263 67 M C 2.195 178.450 176.300 -0.076 0.000 1.063 67 M CA 1.104 56.172 55.300 -0.386 0.000 1.110 67 M CB -0.661 31.482 32.600 -0.763 0.000 1.374 67 M HN 0.037 nan 8.290 nan 0.000 0.411 68 V N 0.741 120.630 119.914 -0.042 0.000 2.283 68 V HA -0.226 3.906 4.120 0.020 0.000 0.243 68 V C 2.359 178.462 176.094 0.014 0.000 1.039 68 V CA 1.813 64.146 62.300 0.055 0.000 1.016 68 V CB -0.830 31.015 31.823 0.037 0.000 0.650 68 V HN 0.543 nan 8.190 nan 0.000 0.449 69 N N 0.293 118.965 118.700 -0.047 0.000 2.106 69 N HA -0.226 4.525 4.740 0.020 0.000 0.188 69 N C 2.021 177.465 175.510 -0.109 0.000 1.029 69 N CA 1.886 54.898 53.050 -0.064 0.000 0.848 69 N CB 0.014 38.457 38.487 -0.073 0.000 1.007 69 N HN 0.459 nan 8.380 nan 0.000 0.423 70 K N -0.779 119.495 120.400 -0.209 0.000 2.098 70 K HA -0.051 4.281 4.320 0.020 0.000 0.203 70 K C 0.942 177.252 176.600 -0.483 0.000 1.051 70 K CA 0.900 56.946 56.287 -0.403 0.000 0.957 70 K CB 0.088 32.232 32.500 -0.595 0.000 0.738 70 K HN 0.323 nan 8.250 nan 0.000 0.447 71 H N -1.544 117.557 119.070 0.052 0.000 2.672 71 H HA 0.214 4.782 4.556 0.020 0.000 0.277 71 H C 0.679 176.135 175.328 0.213 0.000 1.074 71 H CA 0.591 56.734 56.048 0.157 0.000 1.173 71 H CB 1.326 31.230 29.762 0.238 0.000 1.558 71 H HN 0.488 nan 8.280 nan 0.000 0.539 72 G N 1.316 110.243 108.800 0.212 0.000 2.160 72 G HA2 -0.296 3.675 3.960 0.020 0.000 0.251 72 G HA3 -0.296 3.675 3.960 0.020 0.000 0.251 72 G C -0.090 174.904 174.900 0.157 0.000 1.008 72 G CA -0.091 45.094 45.100 0.142 0.000 0.724 72 G HN 0.170 nan 8.290 nan 0.000 0.514 73 F N 0.849 120.816 119.950 0.028 0.000 2.490 73 F HA 0.399 4.938 4.527 0.019 0.000 0.336 73 F C 0.976 176.784 175.800 0.014 0.000 1.178 73 F CA -0.496 57.517 58.000 0.021 0.000 1.301 73 F CB 0.656 39.668 39.000 0.019 0.000 1.175 73 F HN 0.087 nan 8.300 nan 0.000 0.593 74 D N 2.257 122.741 120.400 0.140 0.000 2.280 74 D HA 0.109 4.760 4.640 0.020 0.000 0.243 74 D C 1.225 177.599 176.300 0.123 0.000 1.129 74 D CA -0.289 53.764 54.000 0.089 0.000 0.848 74 D CB 0.778 41.594 40.800 0.027 0.000 1.107 74 D HN 0.619 nan 8.370 nan 0.000 0.471 75 R N 3.144 123.705 120.500 0.101 0.000 2.096 75 R HA -0.260 4.092 4.340 0.020 0.000 0.240 75 R C 1.295 177.643 176.300 0.081 0.000 1.139 75 R CA 1.834 57.988 56.100 0.090 0.000 0.952 75 R CB 0.163 30.504 30.300 0.069 0.000 0.854 75 R HN 0.391 nan 8.270 nan 0.000 0.436 76 Q N 0.331 120.164 119.800 0.056 0.000 2.079 76 Q HA -0.126 4.226 4.340 0.020 0.000 0.200 76 Q C 2.134 178.166 176.000 0.053 0.000 0.974 76 Q CA 1.806 57.633 55.803 0.040 0.000 0.840 76 Q CB -0.044 28.696 28.738 0.003 0.000 0.898 76 Q HN 0.500 nan 8.270 nan 0.000 0.430 77 Q N -0.525 119.311 119.800 0.059 0.000 2.084 77 Q HA -0.149 4.203 4.340 0.020 0.000 0.202 77 Q C 1.843 177.913 176.000 0.118 0.000 0.978 77 Q CA 1.023 56.867 55.803 0.069 0.000 0.844 77 Q CB -0.166 28.601 28.738 0.048 0.000 0.898 77 Q HN 0.256 nan 8.270 nan 0.000 0.426 78 L N 0.911 122.233 121.223 0.165 0.000 2.093 78 L HA -0.171 4.181 4.340 0.020 0.000 0.208 78 L C 2.035 178.997 176.870 0.153 0.000 1.085 78 L CA 1.740 56.702 54.840 0.203 0.000 0.755 78 L CB -0.371 41.828 42.059 0.233 0.000 0.904 78 L HN 0.167 nan 8.230 nan 0.000 0.435 79 Q N -0.704 119.165 119.800 0.116 0.000 2.124 79 Q HA -0.230 4.121 4.340 0.020 0.000 0.202 79 Q C 2.048 178.106 176.000 0.096 0.000 0.977 79 Q CA 1.859 57.720 55.803 0.097 0.000 0.850 79 Q CB -0.114 28.667 28.738 0.071 0.000 0.901 79 Q HN 0.618 nan 8.270 nan 0.000 0.429 80 E N 0.133 120.385 120.200 0.086 0.000 2.077 80 E HA -0.182 4.179 4.350 0.020 0.000 0.193 80 E C 1.932 178.587 176.600 0.093 0.000 0.989 80 E CA 0.709 57.155 56.400 0.076 0.000 0.800 80 E CB 0.075 29.810 29.700 0.058 0.000 0.746 80 E HN 0.273 nan 8.360 nan 0.000 0.452 81 I N 0.936 121.573 120.570 0.113 0.000 2.163 81 I HA -0.238 3.944 4.170 0.020 0.000 0.240 81 I C 2.374 178.579 176.117 0.146 0.000 1.081 81 I CA 1.369 62.746 61.300 0.129 0.000 1.353 81 I CB -1.034 37.060 38.000 0.157 0.000 1.054 81 I HN 0.173 nan 8.210 nan 0.000 0.407 82 L N 0.782 122.103 121.223 0.163 0.000 2.275 82 L HA -0.147 4.205 4.340 0.020 0.000 0.215 82 L C 2.552 179.554 176.870 0.220 0.000 1.119 82 L CA 1.228 56.182 54.840 0.189 0.000 0.790 82 L CB -0.636 41.530 42.059 0.178 0.000 0.919 82 L HN 0.325 nan 8.230 nan 0.000 0.443 83 S N -0.979 114.818 115.700 0.161 0.000 2.474 83 S HA -0.171 4.310 4.470 0.020 0.000 0.235 83 S C 1.683 176.360 174.600 0.129 0.000 0.997 83 S CA 0.632 58.916 58.200 0.139 0.000 0.949 83 S CB -0.140 63.115 63.200 0.092 0.000 0.766 83 S HN 0.541 nan 8.310 nan 0.000 0.517 84 Q N 0.617 120.496 119.800 0.132 0.000 2.384 84 Q HA 0.439 4.791 4.340 0.020 0.000 0.207 84 Q C 0.633 176.716 176.000 0.137 0.000 0.904 84 Q CA 0.194 56.061 55.803 0.108 0.000 0.933 84 Q CB 0.277 29.066 28.738 0.086 0.000 1.077 84 Q HN 0.682 nan 8.270 nan 0.000 0.522 85 A N 1.631 124.581 122.820 0.217 0.000 2.440 85 A HA 0.237 4.569 4.320 0.020 0.000 0.251 85 A C -0.353 177.442 177.584 0.352 0.000 1.089 85 A CA -0.007 52.202 52.037 0.288 0.000 0.779 85 A CB 0.329 19.518 19.000 0.315 0.000 1.022 85 A HN 0.062 nan 8.150 nan 0.000 0.492 86 K N 1.260 121.812 120.400 0.253 0.000 2.138 86 K HA 0.380 4.711 4.320 0.020 0.000 0.263 86 K C -0.113 176.560 176.600 0.122 0.000 0.965 86 K CA -0.580 55.767 56.287 0.101 0.000 0.868 86 K CB 1.920 34.444 32.500 0.041 0.000 1.083 86 K HN 0.694 nan 8.250 nan 0.000 0.443 87 R N 4.010 124.419 120.500 -0.152 0.000 2.205 87 R HA 0.207 4.559 4.340 0.020 0.000 0.342 87 R C -0.961 175.325 176.300 -0.023 0.000 1.058 87 R CA -0.344 55.702 56.100 -0.090 0.000 0.904 87 R CB 0.105 30.190 30.300 -0.359 0.000 1.089 87 R HN 0.532 nan 8.270 nan 0.000 0.471 88 L N 5.200 126.442 121.223 0.032 0.000 2.257 88 L HA 0.188 4.539 4.340 0.020 0.000 0.290 88 L C 0.820 177.696 176.870 0.010 0.000 1.044 88 L CA -0.688 54.166 54.840 0.023 0.000 0.810 88 L CB 1.598 43.688 42.059 0.051 0.000 1.193 88 L HN 0.598 nan 8.230 nan 0.000 0.425 89 D N 0.854 121.254 120.400 -0.000 0.000 2.149 89 D HA -0.168 4.484 4.640 0.020 0.000 0.198 89 D C 2.058 178.338 176.300 -0.033 0.000 0.990 89 D CA 1.793 55.786 54.000 -0.012 0.000 0.839 89 D CB 0.212 41.005 40.800 -0.012 0.000 0.948 89 D HN 0.690 nan 8.370 nan 0.000 0.460 90 S N 0.400 116.084 115.700 -0.026 0.000 2.382 90 S HA -0.124 4.358 4.470 0.020 0.000 0.228 90 S C 2.300 176.805 174.600 -0.158 0.000 1.027 90 S CA 0.855 58.998 58.200 -0.095 0.000 0.991 90 S CB -0.740 62.436 63.200 -0.041 0.000 0.823 90 S HN 0.087 nan 8.310 nan 0.000 0.469 91 V N 2.254 122.151 119.914 -0.029 0.000 2.343 91 V HA -0.112 4.020 4.120 0.020 0.000 0.247 91 V C 2.532 178.504 176.094 -0.205 0.000 1.051 91 V CA 1.784 64.052 62.300 -0.054 0.000 1.036 91 V CB -0.834 30.975 31.823 -0.023 0.000 0.654 91 V HN 0.475 nan 8.190 nan 0.000 0.451 92 L N -0.785 120.339 121.223 -0.165 0.000 2.056 92 L HA -0.120 4.232 4.340 0.020 0.000 0.207 92 L C 2.758 179.558 176.870 -0.117 0.000 1.078 92 L CA 1.496 56.229 54.840 -0.179 0.000 0.749 92 L CB -0.658 41.388 42.059 -0.021 0.000 0.901 92 L HN 0.210 nan 8.230 nan 0.000 0.433 93 R N 0.268 120.710 120.500 -0.097 0.000 2.073 93 R HA -0.137 4.215 4.340 0.020 0.000 0.234 93 R C 2.334 178.563 176.300 -0.118 0.000 1.134 93 R CA 1.296 57.347 56.100 -0.082 0.000 0.952 93 R CB -0.604 29.641 30.300 -0.092 0.000 0.850 93 R HN 0.293 nan 8.270 nan 0.000 0.433 94 L N 0.066 121.169 121.223 -0.200 0.000 2.042 94 L HA -0.189 4.162 4.340 0.020 0.000 0.210 94 L C 2.583 179.364 176.870 -0.150 0.000 1.076 94 L CA 1.002 55.713 54.840 -0.215 0.000 0.749 94 L CB -0.278 41.565 42.059 -0.361 0.000 0.893 94 L HN 0.188 nan 8.230 nan 0.000 0.432 95 M N -0.401 119.082 119.600 -0.195 0.000 2.296 95 M HA -0.167 4.325 4.480 0.020 0.000 0.265 95 M C 1.526 177.819 176.300 -0.011 0.000 1.064 95 M CA 1.611 56.802 55.300 -0.183 0.000 1.109 95 M CB -0.383 31.915 32.600 -0.503 0.000 1.396 95 M HN 0.082 nan 8.290 nan 0.000 0.430 96 D N -0.494 119.923 120.400 0.029 0.000 2.162 96 D HA -0.036 4.616 4.640 0.020 0.000 0.203 96 D C 1.420 177.749 176.300 0.049 0.000 0.967 96 D CA 0.958 55.026 54.000 0.113 0.000 0.840 96 D CB -0.393 40.476 40.800 0.115 0.000 0.972 96 D HN 0.530 nan 8.370 nan 0.000 0.482 97 N N 0.335 119.037 118.700 0.004 0.000 2.430 97 N HA -0.107 4.645 4.740 0.020 0.000 0.186 97 N C 0.876 176.391 175.510 0.009 0.000 1.032 97 N CA 0.469 53.517 53.050 -0.003 0.000 0.893 97 N CB 0.225 38.693 38.487 -0.032 0.000 0.957 97 N HN 0.452 nan 8.380 nan 0.000 0.442 110 P HA 0.228 nan 4.420 nan 0.000 0.271 110 P C -0.213 177.052 177.300 -0.059 0.000 1.226 110 P CA -0.285 62.696 63.100 -0.200 0.000 0.765 110 P CB 1.150 32.526 31.700 -0.541 0.000 0.835 111 N N 1.042 119.745 118.700 0.006 0.000 2.170 111 N HA 0.237 4.988 4.740 0.020 0.000 0.222 111 N C 0.971 176.503 175.510 0.037 0.000 1.218 111 N CA 0.090 53.156 53.050 0.027 0.000 0.889 111 N CB 0.133 38.651 38.487 0.053 0.000 1.083 111 N HN 0.593 nan 8.380 nan 0.000 0.520 112 G N -0.533 108.292 108.800 0.043 0.000 2.149 112 G HA2 -0.235 3.737 3.960 0.020 0.000 0.235 112 G HA3 -0.235 3.737 3.960 0.020 0.000 0.235 112 G C 1.068 176.034 174.900 0.110 0.000 1.018 112 G CA 0.281 45.419 45.100 0.063 0.000 0.728 112 G HN 0.713 nan 8.290 nan 0.000 0.508 113 A N 0.159 123.087 122.820 0.179 0.000 1.892 113 A HA -0.101 4.231 4.320 0.020 0.000 0.218 113 A C 2.107 179.847 177.584 0.260 0.000 1.188 113 A CA 2.298 54.488 52.037 0.254 0.000 0.631 113 A CB -0.886 18.324 19.000 0.350 0.000 0.822 113 A HN 1.368 nan 8.150 nan 0.000 0.447 114 W N 0.724 122.055 121.300 0.051 0.000 2.355 114 W HA -0.182 4.491 4.660 0.023 0.000 0.309 114 W C 1.649 178.149 176.519 -0.033 0.000 1.206 114 W CA 1.564 58.816 57.345 -0.155 0.000 1.284 114 W CB -0.298 29.146 29.460 -0.027 0.000 1.145 114 W HN 0.311 nan 8.180 nan 0.000 0.502 115 L N 0.774 121.886 121.223 -0.186 0.000 2.043 115 L HA -0.256 4.096 4.340 0.020 0.000 0.212 115 L C 2.815 179.519 176.870 -0.276 0.000 1.075 115 L CA 1.615 56.266 54.840 -0.315 0.000 0.752 115 L CB -0.960 41.035 42.059 -0.107 0.000 0.891 115 L HN -0.012 nan 8.230 nan 0.000 0.432 116 R N -1.236 119.185 120.500 -0.132 0.000 2.090 116 R HA -0.174 4.178 4.340 0.020 0.000 0.228 116 R C 2.300 178.525 176.300 -0.125 0.000 1.110 116 R CA 1.431 57.473 56.100 -0.097 0.000 0.973 116 R CB -0.424 29.871 30.300 -0.009 0.000 0.869 116 R HN 0.279 nan 8.270 nan 0.000 0.440 117 Y N 1.598 121.771 120.300 -0.212 0.000 2.163 117 Y HA -0.174 4.391 4.550 0.024 0.000 0.288 117 Y C 2.604 178.353 175.900 -0.252 0.000 1.136 117 Y CA 1.444 59.458 58.100 -0.144 0.000 1.147 117 Y CB -0.082 38.343 38.460 -0.059 0.000 0.987 117 Y HN -0.145 nan 8.280 nan 0.000 0.509 118 R N 1.221 121.434 120.500 -0.480 0.000 2.083 118 R HA -0.215 4.137 4.340 0.020 0.000 0.237 118 R C 2.161 178.265 176.300 -0.327 0.000 1.137 118 R CA 2.259 57.987 56.100 -0.619 0.000 0.951 118 R CB -0.337 29.219 30.300 -1.240 0.000 0.851 118 R HN 0.506 nan 8.270 nan 0.000 0.434 119 K N 0.176 120.380 120.400 -0.326 0.000 2.515 119 K HA -0.100 4.232 4.320 0.020 0.000 0.196 119 K C 1.339 177.767 176.600 -0.287 0.000 1.038 119 K CA 1.243 57.385 56.287 -0.242 0.000 0.967 119 K CB 0.096 32.480 32.500 -0.193 0.000 0.780 119 K HN 0.142 nan 8.250 nan 0.000 0.483 120 K N -0.214 119.914 120.400 -0.454 0.000 2.228 120 K HA 0.020 4.352 4.320 0.020 0.000 0.202 120 K C 0.912 177.015 176.600 -0.828 0.000 1.051 120 K CA 0.947 56.810 56.287 -0.707 0.000 0.960 120 K CB 0.042 31.878 32.500 -1.106 0.000 0.743 120 K HN 0.149 nan 8.250 nan 0.000 0.458 121 F N -0.031 119.788 119.950 -0.220 0.000 2.592 121 F HA 0.254 4.793 4.527 0.020 0.000 0.280 121 F C 0.833 176.589 175.800 -0.074 0.000 1.083 121 F CA -0.260 57.648 58.000 -0.154 0.000 1.365 121 F CB 0.406 39.302 39.000 -0.173 0.000 1.100 121 F HN -0.234 nan 8.300 nan 0.000 0.633 122 I N 2.267 122.882 120.570 0.074 0.000 2.268 122 I HA 0.228 4.410 4.170 0.020 0.000 0.290 122 I C -0.145 175.974 176.117 0.005 0.000 1.125 122 I CA -0.196 61.137 61.300 0.055 0.000 1.236 122 I CB -0.303 37.719 38.000 0.037 0.000 1.469 122 I HN 0.067 nan 8.210 nan 0.000 0.512 123 T N 1.489 116.058 114.554 0.026 0.000 2.901 123 T HA 0.449 4.810 4.350 0.020 0.000 0.293 123 T C -2.259 172.456 174.700 0.026 0.000 1.084 123 T CA -1.973 60.128 62.100 0.002 0.000 1.008 123 T CB 2.228 71.085 68.868 -0.018 0.000 1.170 123 T HN -0.024 nan 8.240 nan 0.000 0.509 124 P HA -0.083 nan 4.420 nan 0.000 0.216 124 P C 1.026 178.341 177.300 0.026 0.000 1.153 124 P CA 1.190 64.298 63.100 0.012 0.000 0.858 124 P CB 0.004 31.703 31.700 -0.000 0.000 0.789 125 D N -1.456 118.963 120.400 0.032 0.000 2.097 125 D HA -0.172 4.479 4.640 0.020 0.000 0.195 125 D C 1.792 178.152 176.300 0.099 0.000 0.989 125 D CA 1.271 55.301 54.000 0.050 0.000 0.827 125 D CB -0.470 40.357 40.800 0.044 0.000 0.966 125 D HN -0.071 nan 8.370 nan 0.000 0.456 126 N N -0.448 118.339 118.700 0.146 0.000 2.142 126 N HA -0.102 4.650 4.740 0.020 0.000 0.186 126 N C 1.926 177.586 175.510 0.251 0.000 1.023 126 N CA 0.688 53.923 53.050 0.309 0.000 0.852 126 N CB -0.371 38.301 38.487 0.310 0.000 0.998 126 N HN 0.129 nan 8.380 nan 0.000 0.424 127 V N 1.459 121.457 119.914 0.139 0.000 2.295 127 V HA -0.237 3.895 4.120 0.020 0.000 0.246 127 V C 2.232 178.307 176.094 -0.032 0.000 1.049 127 V CA 1.591 63.933 62.300 0.069 0.000 1.024 127 V CB -0.579 31.274 31.823 0.050 0.000 0.648 127 V HN 0.326 nan 8.190 nan 0.000 0.447 128 Q N -0.069 119.716 119.800 -0.025 0.000 2.084 128 Q HA -0.188 4.163 4.340 0.020 0.000 0.202 128 Q C 2.202 178.140 176.000 -0.104 0.000 0.978 128 Q CA 1.678 57.449 55.803 -0.055 0.000 0.844 128 Q CB -0.251 28.473 28.738 -0.024 0.000 0.898 128 Q HN 0.596 nan 8.270 nan 0.000 0.426 129 N N -0.147 118.488 118.700 -0.109 0.000 2.244 129 N HA -0.082 4.670 4.740 0.020 0.000 0.183 129 N C 1.700 176.844 175.510 -0.610 0.000 1.016 129 N CA 1.247 54.190 53.050 -0.180 0.000 0.866 129 N CB -0.436 38.075 38.487 0.040 0.000 0.980 129 N HN 0.334 nan 8.380 nan 0.000 0.430 130 G N 0.572 108.819 108.800 -0.921 0.000 2.408 130 G HA2 -0.155 3.816 3.960 0.020 0.000 0.217 130 G HA3 -0.155 3.816 3.960 0.020 0.000 0.217 130 G C 1.680 176.349 174.900 -0.384 0.000 1.150 130 G CA 0.620 44.987 45.100 -1.222 0.000 0.776 130 G HN 0.180 nan 8.290 nan 0.000 0.542 131 V N 0.586 120.375 119.914 -0.210 0.000 2.343 131 V HA -0.166 3.966 4.120 0.020 0.000 0.247 131 V C 3.024 179.074 176.094 -0.072 0.000 1.051 131 V CA 1.469 63.703 62.300 -0.111 0.000 1.036 131 V CB -0.363 31.379 31.823 -0.135 0.000 0.654 131 V HN 0.248 nan 8.190 nan 0.000 0.451 132 V N -0.567 119.288 119.914 -0.098 0.000 2.343 132 V HA -0.271 3.860 4.120 0.020 0.000 0.247 132 V C 2.151 178.239 176.094 -0.010 0.000 1.051 132 V CA 2.448 64.715 62.300 -0.055 0.000 1.036 132 V CB -0.750 31.051 31.823 -0.036 0.000 0.654 132 V HN 0.578 nan 8.190 nan 0.000 0.451 133 F N -0.311 119.537 119.950 -0.169 0.000 2.134 133 F HA -0.208 4.329 4.527 0.016 0.000 0.299 133 F C 2.209 178.080 175.800 0.118 0.000 1.097 133 F CA 1.923 59.903 58.000 -0.033 0.000 1.264 133 F CB -0.336 38.488 39.000 -0.293 0.000 1.001 133 F HN 0.258 nan 8.300 nan 0.000 0.479 134 W N 1.987 123.289 121.300 0.005 0.000 2.333 134 W HA -0.238 4.432 4.660 0.015 0.000 0.316 134 W C 2.078 178.527 176.519 -0.117 0.000 1.215 134 W CA 1.968 59.304 57.345 -0.015 0.000 1.278 134 W CB -1.160 28.299 29.460 -0.002 0.000 1.154 134 W HN 0.066 nan 8.180 nan 0.000 0.486 135 N N 0.277 119.077 118.700 0.166 0.000 2.166 135 N HA -0.210 4.542 4.740 0.020 0.000 0.186 135 N C 1.749 177.197 175.510 -0.103 0.000 1.019 135 N CA 1.691 54.752 53.050 0.019 0.000 0.856 135 N CB -0.938 37.509 38.487 -0.067 0.000 0.993 135 N HN 0.445 nan 8.380 nan 0.000 0.426 136 Q N -0.528 119.123 119.800 -0.248 0.000 2.079 136 Q HA -0.092 4.260 4.340 0.020 0.000 0.200 136 Q C 0.201 175.731 176.000 -0.782 0.000 0.974 136 Q CA 1.211 56.685 55.803 -0.548 0.000 0.840 136 Q CB 0.095 28.392 28.738 -0.736 0.000 0.898 136 Q HN 0.421 nan 8.270 nan 0.000 0.430 137 Y N -0.114 120.012 120.300 -0.290 0.000 2.751 137 Y HA 0.214 4.774 4.550 0.015 0.000 0.289 137 Y C 1.126 176.943 175.900 -0.138 0.000 1.110 137 Y CA -0.362 57.567 58.100 -0.285 0.000 1.251 137 Y CB 0.194 38.319 38.460 -0.558 0.000 1.178 137 Y HN 0.205 nan 8.280 nan 0.000 0.540 138 E N 0.930 121.152 120.200 0.035 0.000 2.085 138 E HA -0.282 4.080 4.350 0.020 0.000 0.194 138 E C 1.535 178.196 176.600 0.102 0.000 0.994 138 E CA 1.836 58.312 56.400 0.127 0.000 0.801 138 E CB 0.170 29.973 29.700 0.172 0.000 0.743 138 E HN 0.624 nan 8.360 nan 0.000 0.453 139 D N -0.313 120.131 120.400 0.073 0.000 2.097 139 D HA -0.167 4.484 4.640 0.020 0.000 0.195 139 D C 1.872 178.239 176.300 0.111 0.000 0.989 139 D CA 1.854 55.900 54.000 0.076 0.000 0.827 139 D CB -0.156 40.668 40.800 0.040 0.000 0.966 139 D HN 0.249 nan 8.370 nan 0.000 0.456 140 A N 0.070 122.970 122.820 0.134 0.000 1.908 140 A HA -0.113 4.219 4.320 0.020 0.000 0.218 140 A C 2.424 180.176 177.584 0.280 0.000 1.181 140 A CA 1.279 53.460 52.037 0.240 0.000 0.627 140 A CB -0.943 18.197 19.000 0.233 0.000 0.818 140 A HN 0.391 nan 8.150 nan 0.000 0.445 141 L N -0.341 120.957 121.223 0.126 0.000 2.046 141 L HA -0.211 4.141 4.340 0.020 0.000 0.208 141 L C 2.353 179.301 176.870 0.130 0.000 1.077 141 L CA 1.290 56.150 54.840 0.033 0.000 0.747 141 L CB -0.627 41.321 42.059 -0.186 0.000 0.896 141 L HN 0.359 nan 8.230 nan 0.000 0.432 142 N N 0.007 118.806 118.700 0.166 0.000 2.142 142 N HA -0.184 4.567 4.740 0.020 0.000 0.186 142 N C 1.915 177.605 175.510 0.299 0.000 1.023 142 N CA 1.110 54.306 53.050 0.243 0.000 0.852 142 N CB -0.262 38.342 38.487 0.195 0.000 0.998 142 N HN 0.233 nan 8.380 nan 0.000 0.424 143 R N 0.638 121.294 120.500 0.259 0.000 2.096 143 R HA 0.024 4.376 4.340 0.020 0.000 0.235 143 R C 1.948 178.512 176.300 0.440 0.000 1.127 143 R CA 1.274 57.534 56.100 0.267 0.000 0.968 143 R CB -0.139 30.245 30.300 0.140 0.000 0.861 143 R HN 0.188 nan 8.270 nan 0.000 0.440 144 A N 0.696 123.821 122.820 0.508 0.000 1.930 144 A HA -0.190 4.141 4.320 0.020 0.000 0.217 144 A C 1.978 179.752 177.584 0.316 0.000 1.175 144 A CA 1.102 53.366 52.037 0.377 0.000 0.627 144 A CB -1.059 17.987 19.000 0.077 0.000 0.815 144 A HN 0.750 nan 8.150 nan 0.000 0.443 145 W N 0.764 122.128 121.300 0.107 0.000 2.355 145 W HA -0.232 4.440 4.660 0.020 0.000 0.309 145 W C 1.886 178.466 176.519 0.101 0.000 1.206 145 W CA 1.819 59.213 57.345 0.081 0.000 1.284 145 W CB -0.288 29.212 29.460 0.066 0.000 1.145 145 W HN 0.486 nan 8.180 nan 0.000 0.502 146 Q N 0.292 120.048 119.800 -0.073 0.000 2.079 146 Q HA -0.184 4.168 4.340 0.020 0.000 0.200 146 Q C 2.239 178.114 176.000 -0.208 0.000 0.974 146 Q CA 2.097 57.764 55.803 -0.228 0.000 0.840 146 Q CB -0.477 28.247 28.738 -0.023 0.000 0.898 146 Q HN 0.156 nan 8.270 nan 0.000 0.430 147 V N -0.672 119.164 119.914 -0.130 0.000 2.407 147 V HA -0.184 3.947 4.120 0.020 0.000 0.245 147 V C 1.145 176.960 176.094 -0.465 0.000 1.041 147 V CA 1.589 63.699 62.300 -0.316 0.000 1.040 147 V CB -0.274 31.320 31.823 -0.381 0.000 0.671 147 V HN 0.347 nan 8.190 nan 0.000 0.455 148 Y N -0.162 120.140 120.300 0.003 0.000 2.442 148 Y HA 0.490 5.052 4.550 0.020 0.000 0.250 148 Y C 1.949 177.862 175.900 0.022 0.000 1.113 148 Y CA 0.271 58.380 58.100 0.015 0.000 1.273 148 Y CB 0.193 38.661 38.460 0.013 0.000 1.138 148 Y HN 0.276 nan 8.280 nan 0.000 0.522 149 G N 0.605 109.414 108.800 0.015 0.000 2.148 149 G HA2 -0.267 3.705 3.960 0.020 0.000 0.254 149 G HA3 -0.267 3.705 3.960 0.020 0.000 0.254 149 G C -0.237 174.889 174.900 0.377 0.000 0.981 149 G CA 0.330 45.404 45.100 -0.042 0.000 0.670 149 G HN 0.133 nan 8.290 nan 0.000 0.528 150 V N 2.946 123.015 119.914 0.259 0.000 2.383 150 V HA 0.485 4.617 4.120 0.020 0.000 0.275 150 V C -1.210 174.968 176.094 0.140 0.000 1.036 150 V CA -1.494 60.728 62.300 -0.131 0.000 0.889 150 V CB 1.674 33.241 31.823 -0.426 0.000 0.985 150 V HN 0.235 nan 8.190 nan 0.000 0.459 151 P HA 0.244 nan 4.420 nan 0.000 0.274 151 P C -2.425 174.715 177.300 -0.266 0.000 1.231 151 P CA -1.810 61.245 63.100 -0.074 0.000 0.790 151 P CB 1.040 32.679 31.700 -0.102 0.000 0.951 152 P HA -0.218 nan 4.420 nan 0.000 0.216 152 P C 1.570 178.421 177.300 -0.748 0.000 1.150 152 P CA 1.786 64.475 63.100 -0.684 0.000 0.843 152 P CB -0.167 30.919 31.700 -1.024 0.000 0.787 153 E N -0.611 119.325 120.200 -0.441 0.000 2.153 153 E HA -0.153 4.208 4.350 0.020 0.000 0.194 153 E C 1.855 178.383 176.600 -0.120 0.000 0.988 153 E CA 1.188 57.524 56.400 -0.107 0.000 0.811 153 E CB -1.060 28.761 29.700 0.201 0.000 0.746 153 E HN 0.218 nan 8.360 nan 0.000 0.466 154 I N 1.534 121.955 120.570 -0.248 0.000 2.233 154 I HA -0.146 4.036 4.170 0.020 0.000 0.243 154 I C 2.673 178.479 176.117 -0.517 0.000 1.093 154 I CA 0.751 61.803 61.300 -0.413 0.000 1.380 154 I CB -0.767 36.765 38.000 -0.781 0.000 1.067 154 I HN 0.068 nan 8.210 nan 0.000 0.413 155 I N 0.101 120.364 120.570 -0.512 0.000 2.202 155 I HA -0.222 3.959 4.170 0.020 0.000 0.242 155 I C 2.561 178.533 176.117 -0.240 0.000 1.091 155 I CA 0.898 61.945 61.300 -0.422 0.000 1.368 155 I CB -0.415 37.379 38.000 -0.344 0.000 1.058 155 I HN -0.048 nan 8.210 nan 0.000 0.410 156 V N 1.158 120.981 119.914 -0.152 0.000 2.407 156 V HA -0.213 3.919 4.120 0.020 0.000 0.248 156 V C 2.560 178.758 176.094 0.174 0.000 1.055 156 V CA 2.171 64.548 62.300 0.129 0.000 1.049 156 V CB -1.350 30.556 31.823 0.138 0.000 0.662 156 V HN 0.587 nan 8.190 nan 0.000 0.455 157 G N -0.230 108.563 108.800 -0.011 0.000 2.402 157 G HA2 -0.171 3.801 3.960 0.020 0.000 0.216 157 G HA3 -0.171 3.801 3.960 0.020 0.000 0.216 157 G C 1.507 176.236 174.900 -0.286 0.000 1.162 157 G CA 0.665 45.721 45.100 -0.073 0.000 0.777 157 G HN 0.371 nan 8.290 nan 0.000 0.539 158 I N 0.963 121.317 120.570 -0.361 0.000 2.202 158 I HA -0.070 4.112 4.170 0.020 0.000 0.242 158 I C 2.775 178.621 176.117 -0.452 0.000 1.091 158 I CA 1.063 62.083 61.300 -0.466 0.000 1.368 158 I CB -0.698 36.952 38.000 -0.584 0.000 1.058 158 I HN 0.171 nan 8.210 nan 0.000 0.410 159 I N 0.566 120.877 120.570 -0.431 0.000 2.493 159 I HA -0.168 4.013 4.170 0.020 0.000 0.254 159 I C 2.590 178.136 176.117 -0.952 0.000 1.160 159 I CA 1.204 62.196 61.300 -0.513 0.000 1.445 159 I CB -0.684 37.067 38.000 -0.414 0.000 1.086 159 I HN 0.207 nan 8.210 nan 0.000 0.433 160 G N 0.490 108.559 108.800 -1.219 0.000 2.394 160 G HA2 -0.147 3.824 3.960 0.020 0.000 0.214 160 G HA3 -0.147 3.824 3.960 0.020 0.000 0.214 160 G C 1.690 176.017 174.900 -0.956 0.000 1.176 160 G CA 0.613 44.541 45.100 -1.953 0.000 0.786 160 G HN 0.216 nan 8.290 nan 0.000 0.533 161 V N 0.729 120.265 119.914 -0.631 0.000 2.427 161 V HA -0.096 4.036 4.120 0.020 0.000 0.248 161 V C 2.812 178.738 176.094 -0.280 0.000 1.051 161 V CA 1.815 63.798 62.300 -0.529 0.000 1.048 161 V CB -0.195 31.142 31.823 -0.810 0.000 0.666 161 V HN 0.289 nan 8.190 nan 0.000 0.456 162 E N 0.664 120.700 120.200 -0.274 0.000 2.046 162 E HA -0.114 4.247 4.350 0.020 0.000 0.190 162 E C 2.020 178.538 176.600 -0.136 0.000 0.982 162 E CA 2.013 58.341 56.400 -0.121 0.000 0.800 162 E CB -0.229 29.425 29.700 -0.077 0.000 0.756 162 E HN 0.768 nan 8.360 nan 0.000 0.449 163 T N -3.565 110.836 114.554 -0.256 0.000 3.328 163 T HA 0.296 4.658 4.350 0.020 0.000 0.305 163 T C 0.232 174.775 174.700 -0.262 0.000 0.939 163 T CA -0.449 61.520 62.100 -0.218 0.000 0.950 163 T CB 0.245 68.977 68.868 -0.226 0.000 1.182 163 T HN 0.031 nan 8.240 nan 0.000 0.545 164 R N 1.519 121.751 120.500 -0.446 0.000 3.333 164 R HA -0.141 4.211 4.340 0.020 0.000 0.256 164 R C -0.616 175.602 176.300 -0.136 0.000 1.010 164 R CA 0.667 56.498 56.100 -0.447 0.000 0.680 164 R CB -2.283 27.962 30.300 -0.092 0.000 1.102 164 R HN 0.671 nan 8.270 nan 0.000 0.440 165 W N -1.503 119.715 121.300 -0.136 0.000 5.721 165 W HA -0.243 4.420 4.660 0.004 0.000 0.406 165 W C 1.088 177.645 176.519 0.064 0.000 1.576 165 W CA 1.276 58.530 57.345 -0.152 0.000 0.977 165 W CB -2.323 26.990 29.460 -0.245 0.000 2.771 165 W HN 0.939 nan 8.180 nan 0.000 1.435 166 G N -1.115 107.611 108.800 -0.123 0.000 2.176 166 G HA2 -0.397 3.575 3.960 0.020 0.000 0.253 166 G HA3 -0.397 3.575 3.960 0.020 0.000 0.253 166 G C 1.251 176.063 174.900 -0.147 0.000 0.979 166 G CA 0.652 45.484 45.100 -0.447 0.000 0.641 166 G HN 0.429 nan 8.290 nan 0.000 0.530 167 R N -0.690 119.797 120.500 -0.021 0.000 2.119 167 R HA 0.277 4.629 4.340 0.020 0.000 0.222 167 R C 0.589 176.877 176.300 -0.020 0.000 1.088 167 R CA 1.399 57.510 56.100 0.018 0.000 0.984 167 R CB 0.336 30.678 30.300 0.071 0.000 0.884 167 R HN 0.379 nan 8.270 nan 0.000 0.447 168 V N 1.402 121.282 119.914 -0.056 0.000 2.380 168 V HA 0.207 4.339 4.120 0.020 0.000 0.268 168 V C 0.165 176.217 176.094 -0.069 0.000 1.008 168 V CA -0.132 62.140 62.300 -0.047 0.000 0.823 168 V CB 1.313 33.115 31.823 -0.034 0.000 1.053 168 V HN 0.225 nan 8.190 nan 0.000 0.446 169 M N 1.915 121.480 119.600 -0.058 0.000 2.371 169 M HA 0.470 4.962 4.480 0.020 0.000 0.246 169 M C 0.929 177.226 176.300 -0.006 0.000 1.103 169 M CA 0.417 55.687 55.300 -0.050 0.000 1.010 169 M CB 0.902 33.481 32.600 -0.036 0.000 1.457 169 M HN 0.787 nan 8.290 nan 0.000 0.486 170 G N 1.313 110.098 108.800 -0.026 0.000 2.674 170 G HA2 -0.126 3.845 3.960 0.020 0.000 0.686 170 G HA3 -0.126 3.845 3.960 0.020 0.000 0.686 170 G C -0.443 174.410 174.900 -0.078 0.000 1.195 170 G CA -0.850 44.210 45.100 -0.068 0.000 0.776 170 G HN 0.383 nan 8.290 nan 0.000 0.654 171 K N -0.271 120.033 120.400 -0.160 0.000 2.438 171 K HA 0.230 4.561 4.320 0.020 0.000 0.206 171 K C 0.581 177.065 176.600 -0.193 0.000 1.081 171 K CA 0.176 56.379 56.287 -0.139 0.000 1.053 171 K CB 1.085 33.519 32.500 -0.111 0.000 0.908 171 K HN 0.522 nan 8.250 nan 0.000 0.556 172 T N 1.905 116.279 114.554 -0.300 0.000 2.845 172 T HA 0.260 4.622 4.350 0.020 0.000 0.288 172 T C 0.013 174.597 174.700 -0.193 0.000 0.980 172 T CA -0.564 61.348 62.100 -0.313 0.000 1.071 172 T CB 1.093 69.632 68.868 -0.549 0.000 0.941 172 T HN 0.055 nan 8.240 nan 0.000 0.487 173 R N 2.906 123.323 120.500 -0.138 0.000 2.458 173 R HA 0.088 4.440 4.340 0.020 0.000 0.303 173 R C 1.233 177.435 176.300 -0.163 0.000 1.013 173 R CA -0.515 55.524 56.100 -0.102 0.000 1.026 173 R CB 0.273 30.541 30.300 -0.052 0.000 0.948 173 R HN 0.533 nan 8.270 nan 0.000 0.417 174 I N 3.238 123.682 120.570 -0.210 0.000 2.151 174 I HA -0.317 3.865 4.170 0.020 0.000 0.243 174 I C 2.229 178.030 176.117 -0.527 0.000 1.080 174 I CA 1.380 62.420 61.300 -0.434 0.000 1.339 174 I CB -0.879 36.693 38.000 -0.712 0.000 1.039 174 I HN 0.623 nan 8.210 nan 0.000 0.409 175 L N 1.118 122.117 121.223 -0.374 0.000 2.042 175 L HA -0.230 4.122 4.340 0.020 0.000 0.210 175 L C 2.090 178.868 176.870 -0.153 0.000 1.076 175 L CA 1.972 56.705 54.840 -0.178 0.000 0.749 175 L CB -0.709 41.406 42.059 0.093 0.000 0.893 175 L HN 0.190 nan 8.230 nan 0.000 0.432 176 D N -0.252 120.089 120.400 -0.098 0.000 2.097 176 D HA -0.145 4.506 4.640 0.020 0.000 0.197 176 D C 2.212 178.451 176.300 -0.102 0.000 0.984 176 D CA 1.539 55.519 54.000 -0.034 0.000 0.826 176 D CB -0.317 40.476 40.800 -0.011 0.000 0.973 176 D HN 0.487 nan 8.370 nan 0.000 0.460 177 A N 0.873 123.587 122.820 -0.176 0.000 1.877 177 A HA -0.130 4.202 4.320 0.020 0.000 0.216 177 A C 2.422 179.812 177.584 -0.323 0.000 1.186 177 A CA 1.048 52.952 52.037 -0.221 0.000 0.620 177 A CB -0.836 18.027 19.000 -0.227 0.000 0.822 177 A HN 0.200 nan 8.150 nan 0.000 0.443 178 L N -1.014 119.998 121.223 -0.351 0.000 2.093 178 L HA -0.137 4.215 4.340 0.020 0.000 0.208 178 L C 3.067 179.603 176.870 -0.558 0.000 1.085 178 L CA 0.935 55.543 54.840 -0.387 0.000 0.755 178 L CB -0.566 41.290 42.059 -0.338 0.000 0.904 178 L HN 0.446 nan 8.230 nan 0.000 0.435 179 A N -0.318 122.141 122.820 -0.603 0.000 1.898 179 A HA -0.165 4.167 4.320 0.020 0.000 0.216 179 A C 2.367 179.438 177.584 -0.855 0.000 1.181 179 A CA 2.145 53.555 52.037 -1.045 0.000 0.620 179 A CB -0.824 17.710 19.000 -0.776 0.000 0.819 179 A HN 0.339 nan 8.150 nan 0.000 0.442 180 T N 0.473 114.866 114.554 -0.267 0.000 2.746 180 T HA -0.088 4.274 4.350 0.020 0.000 0.267 180 T C 1.744 176.375 174.700 -0.116 0.000 1.039 180 T CA 1.568 63.690 62.100 0.037 0.000 1.142 180 T CB -0.343 68.550 68.868 0.043 0.000 0.866 180 T HN 0.356 nan 8.240 nan 0.000 0.444 181 L N 0.534 121.565 121.223 -0.321 0.000 2.240 181 L HA 0.014 4.365 4.340 0.020 0.000 0.211 181 L C 2.687 179.492 176.870 -0.108 0.000 1.106 181 L CA 0.674 55.311 54.840 -0.337 0.000 0.793 181 L CB -0.262 41.254 42.059 -0.904 0.000 0.927 181 L HN 0.208 nan 8.230 nan 0.000 0.446 182 S N -0.587 114.910 115.700 -0.338 0.000 2.388 182 S HA 0.029 4.510 4.470 0.020 0.000 0.223 182 S C 1.411 175.944 174.600 -0.112 0.000 1.034 182 S CA 0.868 58.858 58.200 -0.351 0.000 0.963 182 S CB -0.025 62.596 63.200 -0.966 0.000 0.827 182 S HN 0.279 nan 8.310 nan 0.000 0.481 183 F N 0.990 120.894 119.950 -0.076 0.000 2.731 183 F HA 0.384 4.923 4.527 0.020 0.000 0.298 183 F C 0.733 176.616 175.800 0.138 0.000 1.106 183 F CA -0.438 57.563 58.000 0.002 0.000 1.329 183 F CB -0.565 38.365 39.000 -0.117 0.000 1.100 183 F HN 0.059 nan 8.300 nan 0.000 0.592 184 N N -1.326 117.560 118.700 0.310 0.000 2.466 184 N HA 0.083 4.835 4.740 0.020 0.000 0.272 184 N C -1.215 174.464 175.510 0.281 0.000 1.455 184 N CA 0.042 53.256 53.050 0.273 0.000 0.875 184 N CB 0.539 39.194 38.487 0.281 0.000 1.372 184 N HN 0.064 nan 8.380 nan 0.000 0.492 185 Y N -0.249 120.099 120.300 0.079 0.000 2.517 185 Y HA 0.344 4.907 4.550 0.021 0.000 0.328 185 Y C -2.369 173.581 175.900 0.084 0.000 1.130 185 Y CA -1.899 56.236 58.100 0.059 0.000 1.280 185 Y CB 1.273 39.745 38.460 0.021 0.000 1.101 185 Y HN 0.013 nan 8.280 nan 0.000 0.610 186 P HA -0.240 nan 4.420 nan 0.000 0.216 186 P C 1.641 178.889 177.300 -0.087 0.000 1.154 186 P CA 1.795 64.868 63.100 -0.046 0.000 0.865 186 P CB 0.246 31.911 31.700 -0.058 0.000 0.789 187 R N -0.125 120.199 120.500 -0.293 0.000 2.083 187 R HA -0.093 4.259 4.340 0.020 0.000 0.237 187 R C 1.224 177.540 176.300 0.027 0.000 1.137 187 R CA 1.502 57.486 56.100 -0.194 0.000 0.951 187 R CB -0.019 30.070 30.300 -0.352 0.000 0.851 187 R HN 0.134 nan 8.270 nan 0.000 0.434 188 R N -1.160 119.474 120.500 0.224 0.000 2.662 188 R HA 0.256 4.608 4.340 0.020 0.000 0.396 188 R C 1.029 177.596 176.300 0.445 0.000 1.096 188 R CA 0.237 56.569 56.100 0.388 0.000 1.081 188 R CB 1.203 31.854 30.300 0.585 0.000 1.382 188 R HN 0.152 nan 8.270 nan 0.000 0.580 189 A N 1.627 124.626 122.820 0.299 0.000 1.908 189 A HA -0.198 4.133 4.320 0.020 0.000 0.218 189 A C 1.842 179.541 177.584 0.191 0.000 1.181 189 A CA 1.325 53.510 52.037 0.247 0.000 0.627 189 A CB -0.078 19.031 19.000 0.180 0.000 0.818 189 A HN 0.334 nan 8.150 nan 0.000 0.445 190 E N -1.795 118.498 120.200 0.155 0.000 2.072 190 E HA -0.200 4.161 4.350 0.020 0.000 0.191 190 E C 1.902 178.548 176.600 0.077 0.000 0.985 190 E CA 1.434 57.901 56.400 0.113 0.000 0.801 190 E CB -0.313 29.443 29.700 0.093 0.000 0.750 190 E HN 0.810 nan 8.360 nan 0.000 0.452 191 Y N 0.520 120.789 120.300 -0.052 0.000 2.114 191 Y HA -0.235 4.326 4.550 0.019 0.000 0.284 191 Y C 1.850 177.572 175.900 -0.296 0.000 1.143 191 Y CA 1.563 59.534 58.100 -0.215 0.000 1.135 191 Y CB -0.359 37.882 38.460 -0.364 0.000 0.980 191 Y HN -0.082 nan 8.280 nan 0.000 0.499 192 F N 0.367 120.303 119.950 -0.023 0.000 2.293 192 F HA -0.145 4.393 4.527 0.019 0.000 0.300 192 F C 2.806 178.471 175.800 -0.226 0.000 1.086 192 F CA 1.349 59.244 58.000 -0.175 0.000 1.375 192 F CB -0.888 38.065 39.000 -0.077 0.000 1.045 192 F HN 0.212 nan 8.300 nan 0.000 0.516 193 S N -0.569 115.127 115.700 -0.007 0.000 2.406 193 S HA -0.043 4.439 4.470 0.020 0.000 0.228 193 S C 2.419 177.065 174.600 0.076 0.000 1.020 193 S CA 0.915 59.119 58.200 0.007 0.000 0.965 193 S CB -1.228 62.061 63.200 0.149 0.000 0.798 193 S HN 0.326 nan 8.310 nan 0.000 0.488 194 G N 1.857 110.636 108.800 -0.036 0.000 2.402 194 G HA2 -0.118 3.854 3.960 0.020 0.000 0.216 194 G HA3 -0.118 3.854 3.960 0.020 0.000 0.216 194 G C 1.519 176.364 174.900 -0.093 0.000 1.162 194 G CA 0.669 45.734 45.100 -0.058 0.000 0.777 194 G HN 0.470 nan 8.290 nan 0.000 0.539 195 E N 0.137 120.204 120.200 -0.223 0.000 2.072 195 E HA -0.080 4.282 4.350 0.020 0.000 0.191 195 E C 2.483 179.087 176.600 0.007 0.000 0.985 195 E CA 0.551 56.854 56.400 -0.161 0.000 0.801 195 E CB -0.470 29.084 29.700 -0.242 0.000 0.750 195 E HN 0.389 nan 8.360 nan 0.000 0.452 196 L N 1.754 122.971 121.223 -0.009 0.000 2.056 196 L HA -0.147 4.205 4.340 0.020 0.000 0.207 196 L C 2.339 179.363 176.870 0.256 0.000 1.078 196 L CA 1.936 56.796 54.840 0.033 0.000 0.749 196 L CB -0.475 41.383 42.059 -0.335 0.000 0.901 196 L HN 0.106 nan 8.230 nan 0.000 0.433 197 E N -1.259 119.136 120.200 0.325 0.000 2.058 197 E HA -0.244 4.117 4.350 0.020 0.000 0.194 197 E C 1.813 178.455 176.600 0.069 0.000 0.997 197 E CA 1.989 58.536 56.400 0.245 0.000 0.801 197 E CB -0.131 29.677 29.700 0.179 0.000 0.746 197 E HN 0.552 nan 8.360 nan 0.000 0.450 198 T N 0.486 115.085 114.554 0.075 0.000 2.821 198 T HA -0.126 4.236 4.350 0.020 0.000 0.267 198 T C 1.330 176.085 174.700 0.091 0.000 1.046 198 T CA 1.088 63.223 62.100 0.058 0.000 1.139 198 T CB -0.406 68.503 68.868 0.067 0.000 0.871 198 T HN 0.260 nan 8.240 nan 0.000 0.454 199 F N 1.946 121.896 119.950 0.001 0.000 2.102 199 F HA 0.013 4.551 4.527 0.019 0.000 0.298 199 F C 1.820 177.636 175.800 0.027 0.000 1.105 199 F CA 1.061 59.058 58.000 -0.006 0.000 1.239 199 F CB -0.551 38.444 39.000 -0.008 0.000 0.991 199 F HN 0.045 nan 8.300 nan 0.000 0.474 200 L N -0.307 120.876 121.223 -0.068 0.000 2.093 200 L HA -0.211 4.140 4.340 0.020 0.000 0.208 200 L C 2.471 179.370 176.870 0.049 0.000 1.085 200 L CA 0.981 55.778 54.840 -0.072 0.000 0.755 200 L CB -0.727 41.368 42.059 0.059 0.000 0.904 200 L HN 0.231 nan 8.230 nan 0.000 0.435 201 L N -0.880 120.362 121.223 0.030 0.000 2.056 201 L HA -0.217 4.135 4.340 0.020 0.000 0.207 201 L C 2.658 179.521 176.870 -0.012 0.000 1.078 201 L CA 1.192 56.063 54.840 0.051 0.000 0.749 201 L CB -0.368 41.656 42.059 -0.059 0.000 0.901 201 L HN 0.352 nan 8.230 nan 0.000 0.433 202 M N -0.100 119.449 119.600 -0.085 0.000 2.117 202 M HA -0.204 4.288 4.480 0.020 0.000 0.262 202 M C 2.335 178.512 176.300 -0.205 0.000 1.065 202 M CA 2.063 57.263 55.300 -0.167 0.000 1.114 202 M CB -0.105 32.257 32.600 -0.396 0.000 1.361 202 M HN 0.233 nan 8.290 nan 0.000 0.408 203 A N 0.933 123.563 122.820 -0.317 0.000 1.873 203 A HA -0.207 4.125 4.320 0.020 0.000 0.215 203 A C 2.264 179.768 177.584 -0.133 0.000 1.186 203 A CA 1.856 53.721 52.037 -0.288 0.000 0.616 203 A CB -0.892 17.828 19.000 -0.466 0.000 0.823 203 A HN 0.675 nan 8.150 nan 0.000 0.442 204 R N -0.266 120.181 120.500 -0.088 0.000 2.083 204 R HA -0.194 4.157 4.340 0.020 0.000 0.237 204 R C 1.378 177.653 176.300 -0.041 0.000 1.137 204 R CA 2.116 58.173 56.100 -0.071 0.000 0.951 204 R CB -0.502 29.747 30.300 -0.084 0.000 0.851 204 R HN 0.454 nan 8.270 nan 0.000 0.434 205 D N 0.675 121.069 120.400 -0.010 0.000 2.077 205 D HA -0.127 4.525 4.640 0.020 0.000 0.196 205 D C 1.632 177.970 176.300 0.064 0.000 0.986 205 D CA 1.083 55.102 54.000 0.031 0.000 0.829 205 D CB -0.324 40.519 40.800 0.072 0.000 0.983 205 D HN 0.253 nan 8.370 nan 0.000 0.453 206 E N 0.745 120.992 120.200 0.078 0.000 2.515 206 E HA -0.075 4.286 4.350 0.020 0.000 0.201 206 E C 0.247 176.897 176.600 0.084 0.000 1.071 206 E CA 0.133 56.615 56.400 0.137 0.000 0.880 206 E CB -0.072 29.708 29.700 0.133 0.000 0.828 206 E HN 0.400 nan 8.360 nan 0.000 0.540 207 Q N 0.505 120.322 119.800 0.030 0.000 2.494 207 Q HA -0.151 4.201 4.340 0.020 0.000 0.266 207 Q C -0.645 175.339 176.000 -0.027 0.000 1.053 207 Q CA 0.735 56.538 55.803 0.000 0.000 1.029 207 Q CB -1.221 27.530 28.738 0.022 0.000 1.423 207 Q HN 0.336 nan 8.270 nan 0.000 0.516 208 D N 0.890 121.260 120.400 -0.049 0.000 2.283 208 D HA 0.139 4.791 4.640 0.020 0.000 0.248 208 D C 0.001 176.257 176.300 -0.072 0.000 1.072 208 D CA -0.308 53.652 54.000 -0.068 0.000 0.929 208 D CB 0.940 41.689 40.800 -0.085 0.000 1.182 208 D HN 0.023 nan 8.370 nan 0.000 0.433 209 D N 1.581 121.948 120.400 -0.055 0.000 2.325 209 D HA 0.058 4.709 4.640 0.020 0.000 0.251 209 D C -1.431 174.858 176.300 -0.018 0.000 1.196 209 D CA -1.890 52.091 54.000 -0.031 0.000 0.866 209 D CB 1.362 42.150 40.800 -0.021 0.000 1.101 209 D HN -0.007 nan 8.370 nan 0.000 0.476 210 P HA -0.153 nan 4.420 nan 0.000 0.219 210 P C 1.535 178.969 177.300 0.224 0.000 1.146 210 P CA 0.825 63.955 63.100 0.049 0.000 0.808 210 P CB 0.355 32.076 31.700 0.036 0.000 0.779 211 L N -0.966 120.330 121.223 0.123 0.000 2.478 211 L HA 0.027 4.379 4.340 0.020 0.000 0.223 211 L C 2.002 178.902 176.870 0.050 0.000 1.140 211 L CA 0.853 55.751 54.840 0.097 0.000 0.842 211 L CB -0.823 41.276 42.059 0.067 0.000 0.953 211 L HN -0.016 nan 8.230 nan 0.000 0.452 212 N N -0.649 118.065 118.700 0.024 0.000 2.422 212 N HA 0.107 4.859 4.740 0.020 0.000 0.181 212 N C 0.106 175.570 175.510 -0.077 0.000 1.080 212 N CA -0.111 52.916 53.050 -0.037 0.000 0.893 212 N CB 0.375 38.821 38.487 -0.069 0.000 0.973 212 N HN 0.197 nan 8.380 nan 0.000 0.456 213 L N 1.722 122.941 121.223 -0.006 0.000 2.290 213 L HA 0.300 4.652 4.340 0.020 0.000 0.284 213 L C 0.012 176.891 176.870 0.015 0.000 1.078 213 L CA -0.068 54.751 54.840 -0.036 0.000 0.815 213 L CB 0.955 43.122 42.059 0.180 0.000 1.162 213 L HN -0.049 nan 8.230 nan 0.000 0.435 214 K N 1.846 122.246 120.400 -0.000 0.000 2.281 214 K HA 0.864 5.196 4.320 0.020 0.000 0.242 214 K C 0.007 176.695 176.600 0.147 0.000 0.971 214 K CA -0.654 55.647 56.287 0.022 0.000 0.834 214 K CB 2.476 34.956 32.500 -0.033 0.000 1.181 214 K HN 0.752 nan 8.250 nan 0.000 0.435 215 G N 0.075 108.884 108.800 0.015 0.000 2.529 215 G HA2 0.156 4.128 3.960 0.020 0.000 0.238 215 G HA3 0.156 4.128 3.960 0.020 0.000 0.238 215 G C -0.974 173.850 174.900 -0.126 0.000 1.207 215 G CA -0.481 44.625 45.100 0.011 0.000 0.928 215 G HN 0.586 nan 8.290 nan 0.000 0.495 216 S N -0.774 114.862 115.700 -0.106 0.000 2.655 216 S HA 0.486 4.968 4.470 0.020 0.000 0.265 216 S C 0.805 175.290 174.600 -0.192 0.000 1.240 216 S CA -0.162 57.959 58.200 -0.130 0.000 0.986 216 S CB 0.755 63.949 63.200 -0.010 0.000 0.985 216 S HN 0.425 nan 8.310 nan 0.000 0.562 217 F N 0.194 120.097 119.950 -0.079 0.000 2.546 217 F HA 0.159 4.696 4.527 0.017 0.000 0.298 217 F C 2.220 177.913 175.800 -0.178 0.000 1.120 217 F CA 0.863 58.790 58.000 -0.121 0.000 1.456 217 F CB -0.298 38.635 39.000 -0.111 0.000 1.088 217 F HN 0.733 nan 8.300 nan 0.000 0.572 218 A N -0.702 122.124 122.820 0.011 0.000 2.390 218 A HA 0.536 4.868 4.320 0.020 0.000 0.232 218 A C 1.700 179.283 177.584 -0.002 0.000 1.233 218 A CA 0.507 52.521 52.037 -0.039 0.000 0.907 218 A CB -0.484 18.570 19.000 0.089 0.000 0.967 218 A HN 0.452 nan 8.150 nan 0.000 0.512 219 G N -1.246 107.509 108.800 -0.075 0.000 2.132 219 G HA2 0.140 4.111 3.960 0.020 0.000 0.228 219 G HA3 0.140 4.111 3.960 0.020 0.000 0.228 219 G C 0.347 175.216 174.900 -0.051 0.000 1.000 219 G CA 0.221 45.253 45.100 -0.114 0.000 0.693 219 G HN 1.559 nan 8.290 nan 0.000 0.515 220 A N -0.226 122.583 122.820 -0.019 0.000 2.354 220 A HA 0.873 5.205 4.320 0.020 0.000 0.269 220 A C 0.340 177.910 177.584 -0.023 0.000 1.109 220 A CA 0.244 52.278 52.037 -0.005 0.000 0.800 220 A CB 0.494 19.491 19.000 -0.005 0.000 1.045 220 A HN 0.628 nan 8.150 nan 0.000 0.489 221 M N 1.552 121.117 119.600 -0.058 0.000 2.530 221 M HA 0.605 5.096 4.480 0.020 0.000 0.307 221 M C 0.633 176.601 176.300 -0.553 0.000 1.161 221 M CA 0.375 55.526 55.300 -0.247 0.000 0.903 221 M CB 2.170 34.590 32.600 -0.299 0.000 1.711 221 M HN 1.463 nan 8.290 nan 0.000 0.451 222 G N 0.423 108.644 108.800 -0.965 0.000 2.697 222 G HA2 -0.291 3.680 3.960 0.020 0.000 0.240 222 G HA3 -0.291 3.680 3.960 0.020 0.000 0.240 222 G C -0.055 174.593 174.900 -0.421 0.000 1.346 222 G CA 0.259 44.737 45.100 -1.037 0.000 0.887 222 G HN 0.810 nan 8.290 nan 0.000 0.569 223 Y N 0.568 120.669 120.300 -0.333 0.000 2.151 223 Y HA -0.043 4.520 4.550 0.022 0.000 0.284 223 Y C 3.030 178.811 175.900 -0.199 0.000 1.166 223 Y CA 2.844 60.822 58.100 -0.202 0.000 1.163 223 Y CB -0.288 38.083 38.460 -0.150 0.000 0.974 223 Y HN 0.713 nan 8.280 nan 0.000 0.511 224 G N -1.606 107.179 108.800 -0.024 0.000 3.189 224 G HA2 0.037 4.009 3.960 0.020 0.000 0.225 224 G HA3 0.037 4.009 3.960 0.020 0.000 0.225 224 G C 0.005 175.028 174.900 0.206 0.000 1.159 224 G CA -0.106 45.036 45.100 0.070 0.000 0.763 224 G HN 0.160 nan 8.290 nan 0.000 0.549 225 Q N -0.701 119.126 119.800 0.045 0.000 2.452 225 Q HA -0.176 4.176 4.340 0.020 0.000 0.318 225 Q C -0.650 175.428 176.000 0.130 0.000 1.386 225 Q CA 0.518 56.345 55.803 0.041 0.000 0.872 225 Q CB -1.912 26.850 28.738 0.040 0.000 1.151 225 Q HN 0.416 nan 8.270 nan 0.000 0.417 226 F N 0.497 120.374 119.950 -0.122 0.000 2.443 226 F HA 0.228 4.767 4.527 0.019 0.000 0.353 226 F C 1.308 177.080 175.800 -0.048 0.000 1.101 226 F CA -0.402 57.543 58.000 -0.091 0.000 1.226 226 F CB 0.588 39.582 39.000 -0.009 0.000 1.140 226 F HN 0.127 nan 8.300 nan 0.000 0.557 227 M N 5.833 125.435 119.600 0.003 0.000 2.247 227 M HA 0.176 4.668 4.480 0.020 0.000 0.326 227 M C -1.254 175.107 176.300 0.102 0.000 1.134 227 M CA -2.204 53.114 55.300 0.029 0.000 1.136 227 M CB 0.382 32.974 32.600 -0.013 0.000 1.454 227 M HN 0.238 nan 8.290 nan 0.000 0.467 228 P HA -0.149 nan 4.420 nan 0.000 0.216 228 P C 1.338 178.733 177.300 0.158 0.000 1.150 228 P CA 1.831 65.031 63.100 0.166 0.000 0.843 228 P CB 0.030 31.814 31.700 0.141 0.000 0.787 229 S N -1.968 113.754 115.700 0.036 0.000 2.402 229 S HA -0.090 4.392 4.470 0.020 0.000 0.229 229 S C 2.014 176.605 174.600 -0.016 0.000 1.021 229 S CA 1.458 59.652 58.200 -0.010 0.000 0.974 229 S CB -1.316 61.838 63.200 -0.076 0.000 0.800 229 S HN 0.041 nan 8.310 nan 0.000 0.484 230 S N 0.788 116.493 115.700 0.009 0.000 2.387 230 S HA 0.021 4.503 4.470 0.020 0.000 0.226 230 S C 1.478 176.168 174.600 0.151 0.000 1.026 230 S CA 0.913 59.098 58.200 -0.025 0.000 0.972 230 S CB -0.592 62.321 63.200 -0.479 0.000 0.814 230 S HN 0.715 nan 8.310 nan 0.000 0.477 231 Y N 2.777 123.210 120.300 0.222 0.000 2.145 231 Y HA -0.180 4.381 4.550 0.019 0.000 0.286 231 Y C 2.313 178.304 175.900 0.151 0.000 1.145 231 Y CA 2.098 60.395 58.100 0.330 0.000 1.148 231 Y CB -0.340 38.268 38.460 0.247 0.000 0.981 231 Y HN 0.085 nan 8.280 nan 0.000 0.507 232 K N -0.029 120.441 120.400 0.116 0.000 2.032 232 K HA -0.255 4.077 4.320 0.020 0.000 0.209 232 K C 1.984 178.457 176.600 -0.212 0.000 1.048 232 K CA 2.280 58.536 56.287 -0.051 0.000 0.927 232 K CB -0.214 32.309 32.500 0.038 0.000 0.712 232 K HN 0.554 nan 8.250 nan 0.000 0.441 233 Q N -1.578 118.019 119.800 -0.338 0.000 2.302 233 Q HA -0.060 4.291 4.340 0.020 0.000 0.202 233 Q C 0.880 176.461 176.000 -0.698 0.000 0.936 233 Q CA 0.957 56.368 55.803 -0.653 0.000 0.886 233 Q CB 0.350 28.415 28.738 -1.122 0.000 0.986 233 Q HN 0.427 nan 8.270 nan 0.000 0.487 234 Y N -1.178 119.142 120.300 0.034 0.000 2.425 234 Y HA 0.428 4.990 4.550 0.019 0.000 0.261 234 Y C 0.519 176.543 175.900 0.207 0.000 1.084 234 Y CA -0.679 57.492 58.100 0.117 0.000 1.248 234 Y CB 0.247 38.812 38.460 0.175 0.000 1.270 234 Y HN -0.106 nan 8.280 nan 0.000 0.524 235 A N 1.844 124.855 122.820 0.318 0.000 2.462 235 A HA 0.539 4.870 4.320 0.020 0.000 0.243 235 A C 0.120 177.706 177.584 0.005 0.000 1.076 235 A CA 0.091 52.216 52.037 0.147 0.000 0.773 235 A CB -0.062 18.953 19.000 0.024 0.000 1.010 235 A HN 0.278 nan 8.150 nan 0.000 0.493 236 V N -0.399 119.532 119.914 0.029 0.000 3.040 236 V HA 0.626 4.758 4.120 0.020 0.000 0.312 236 V C -0.555 175.617 176.094 0.130 0.000 1.115 236 V CA -0.962 61.389 62.300 0.085 0.000 0.998 236 V CB 1.999 33.926 31.823 0.175 0.000 1.042 236 V HN 0.765 nan 8.190 nan 0.000 0.433 237 D N 1.378 121.869 120.400 0.151 0.000 2.435 237 D HA 0.233 4.885 4.640 0.020 0.000 0.230 237 D C 0.095 176.542 176.300 0.244 0.000 1.215 237 D CA -0.205 53.894 54.000 0.164 0.000 0.947 237 D CB 0.382 41.249 40.800 0.111 0.000 1.048 237 D HN 0.548 nan 8.370 nan 0.000 0.512 238 F N 1.998 121.984 119.950 0.060 0.000 2.698 238 F HA 0.010 4.548 4.527 0.018 0.000 0.295 238 F C 2.367 178.198 175.800 0.053 0.000 1.124 238 F CA 0.599 58.640 58.000 0.068 0.000 1.426 238 F CB 0.103 39.141 39.000 0.064 0.000 1.120 238 F HN 0.394 nan 8.300 nan 0.000 0.583 239 S N -0.858 114.903 115.700 0.102 0.000 2.489 239 S HA 0.191 4.673 4.470 0.020 0.000 0.228 239 S C 1.871 176.468 174.600 -0.004 0.000 0.995 239 S CA 0.626 58.842 58.200 0.027 0.000 0.934 239 S CB -0.469 62.773 63.200 0.071 0.000 0.771 239 S HN 0.637 nan 8.310 nan 0.000 0.522 240 G N 2.424 111.235 108.800 0.019 0.000 2.136 240 G HA2 -0.267 3.705 3.960 0.020 0.000 0.242 240 G HA3 -0.267 3.705 3.960 0.020 0.000 0.242 240 G C 0.253 175.180 174.900 0.045 0.000 0.989 240 G CA 0.419 45.526 45.100 0.012 0.000 0.682 240 G HN 0.766 nan 8.290 nan 0.000 0.522 241 D N -0.377 120.074 120.400 0.085 0.000 2.328 241 D HA 0.376 5.028 4.640 0.020 0.000 0.226 241 D C 1.839 178.254 176.300 0.191 0.000 1.066 241 D CA 0.655 54.729 54.000 0.124 0.000 0.861 241 D CB -0.499 40.379 40.800 0.130 0.000 0.912 241 D HN 1.553 nan 8.370 nan 0.000 0.521 242 G N -0.455 108.414 108.800 0.116 0.000 2.199 242 G HA2 -0.235 3.737 3.960 0.020 0.000 0.254 242 G HA3 -0.235 3.737 3.960 0.020 0.000 0.254 242 G C 0.145 174.954 174.900 -0.152 0.000 0.982 242 G CA 0.225 45.329 45.100 0.007 0.000 0.632 242 G HN 0.577 nan 8.290 nan 0.000 0.529 243 H N -0.879 118.238 119.070 0.078 0.000 2.771 243 H HA 0.641 5.209 4.556 0.020 0.000 0.367 243 H C -0.392 175.014 175.328 0.130 0.000 1.172 243 H CA -0.693 55.418 56.048 0.105 0.000 1.186 243 H CB 1.946 31.769 29.762 0.102 0.000 1.790 243 H HN 0.119 nan 8.280 nan 0.000 0.556 244 I N 2.518 123.265 120.570 0.296 0.000 2.405 244 I HA 0.064 4.246 4.170 0.020 0.000 0.280 244 I C -0.136 176.189 176.117 0.346 0.000 1.027 244 I CA -0.484 60.983 61.300 0.279 0.000 1.161 244 I CB 0.774 38.918 38.000 0.241 0.000 1.300 244 I HN 0.310 nan 8.210 nan 0.000 0.463 245 N N 6.888 125.751 118.700 0.272 0.000 2.476 245 N HA 0.339 5.090 4.740 0.020 0.000 0.257 245 N C 0.542 176.194 175.510 0.237 0.000 0.970 245 N CA -0.409 52.822 53.050 0.302 0.000 0.938 245 N CB 1.421 40.068 38.487 0.267 0.000 1.144 245 N HN 0.557 nan 8.380 nan 0.000 0.500 246 L N 1.539 122.876 121.223 0.190 0.000 2.353 246 L HA -0.009 4.342 4.340 0.020 0.000 0.220 246 L C 1.110 177.860 176.870 -0.200 0.000 1.133 246 L CA 0.732 55.474 54.840 -0.163 0.000 0.798 246 L CB -0.061 41.710 42.059 -0.480 0.000 0.922 246 L HN 0.573 nan 8.230 nan 0.000 0.445 247 W N -0.316 121.083 121.300 0.165 0.000 3.353 247 W HA 0.106 4.774 4.660 0.013 0.000 0.304 247 W C 0.602 177.313 176.519 0.319 0.000 1.273 247 W CA -0.277 57.216 57.345 0.247 0.000 1.773 247 W CB 0.163 29.703 29.460 0.133 0.000 1.095 247 W HN 0.056 nan 8.180 nan 0.000 0.676 248 D N 2.023 122.610 120.400 0.312 0.000 2.329 248 D HA 0.074 4.725 4.640 0.020 0.000 0.232 248 D C -1.302 174.915 176.300 -0.139 0.000 1.088 248 D CA -1.954 52.127 54.000 0.135 0.000 0.835 248 D CB 2.525 43.398 40.800 0.121 0.000 1.078 248 D HN -0.160 nan 8.370 nan 0.000 0.495 249 P HA -0.165 nan 4.420 nan 0.000 0.216 249 P C 1.623 178.591 177.300 -0.554 0.000 1.150 249 P CA 0.627 63.148 63.100 -0.965 0.000 0.843 249 P CB 0.477 31.343 31.700 -1.390 0.000 0.787 250 V N 0.998 120.730 119.914 -0.303 0.000 2.307 250 V HA -0.181 3.951 4.120 0.020 0.000 0.245 250 V C 2.316 178.457 176.094 0.078 0.000 1.045 250 V CA 2.251 64.522 62.300 -0.049 0.000 1.024 250 V CB -1.314 30.541 31.823 0.054 0.000 0.651 250 V HN 0.040 nan 8.190 nan 0.000 0.449 251 D N 0.459 120.885 120.400 0.044 0.000 2.117 251 D HA -0.109 4.543 4.640 0.020 0.000 0.197 251 D C 2.224 178.472 176.300 -0.087 0.000 0.987 251 D CA 1.623 55.662 54.000 0.065 0.000 0.829 251 D CB -0.314 40.531 40.800 0.074 0.000 0.961 251 D HN 0.416 nan 8.370 nan 0.000 0.460 252 A N 0.595 123.314 122.820 -0.168 0.000 1.902 252 A HA -0.145 4.187 4.320 0.020 0.000 0.217 252 A C 2.379 179.807 177.584 -0.259 0.000 1.181 252 A CA 0.894 52.772 52.037 -0.266 0.000 0.623 252 A CB -0.705 18.165 19.000 -0.217 0.000 0.818 252 A HN 0.193 nan 8.150 nan 0.000 0.443 253 I N -0.375 120.072 120.570 -0.205 0.000 2.142 253 I HA -0.227 3.955 4.170 0.020 0.000 0.240 253 I C 2.704 178.595 176.117 -0.376 0.000 1.078 253 I CA 1.344 62.524 61.300 -0.200 0.000 1.343 253 I CB -0.544 37.400 38.000 -0.094 0.000 1.046 253 I HN 0.400 nan 8.210 nan 0.000 0.405 254 G N -0.530 107.934 108.800 -0.561 0.000 2.422 254 G HA2 -0.196 3.776 3.960 0.020 0.000 0.218 254 G HA3 -0.196 3.776 3.960 0.020 0.000 0.218 254 G C 1.743 176.288 174.900 -0.592 0.000 1.140 254 G CA 0.886 45.329 45.100 -1.096 0.000 0.775 254 G HN 0.362 nan 8.290 nan 0.000 0.545 255 S N -0.054 115.441 115.700 -0.343 0.000 2.368 255 S HA -0.076 4.405 4.470 0.020 0.000 0.224 255 S C 2.478 177.095 174.600 0.027 0.000 1.029 255 S CA 0.993 59.074 58.200 -0.198 0.000 0.988 255 S CB -0.152 62.792 63.200 -0.427 0.000 0.838 255 S HN 0.180 nan 8.310 nan 0.000 0.462 256 V N 2.023 121.898 119.914 -0.065 0.000 2.358 256 V HA -0.167 3.964 4.120 0.020 0.000 0.246 256 V C 2.651 178.809 176.094 0.107 0.000 1.047 256 V CA 1.636 64.035 62.300 0.165 0.000 1.035 256 V CB -1.171 30.627 31.823 -0.041 0.000 0.658 256 V HN 0.528 nan 8.190 nan 0.000 0.452 257 A N 0.486 123.177 122.820 -0.214 0.000 1.877 257 A HA -0.295 4.037 4.320 0.020 0.000 0.216 257 A C 2.077 179.426 177.584 -0.392 0.000 1.186 257 A CA 2.387 54.236 52.037 -0.313 0.000 0.620 257 A CB -0.849 17.914 19.000 -0.395 0.000 0.822 257 A HN 0.597 nan 8.150 nan 0.000 0.443 258 N N -1.591 116.677 118.700 -0.719 0.000 2.166 258 N HA -0.198 4.554 4.740 0.020 0.000 0.186 258 N C 1.550 177.037 175.510 -0.038 0.000 1.019 258 N CA 1.803 54.506 53.050 -0.578 0.000 0.856 258 N CB -0.494 37.732 38.487 -0.436 0.000 0.993 258 N HN 0.538 nan 8.380 nan 0.000 0.426 259 Y N -0.205 120.088 120.300 -0.011 0.000 2.128 259 Y HA -0.170 4.393 4.550 0.022 0.000 0.284 259 Y C 1.734 177.609 175.900 -0.041 0.000 1.154 259 Y CA 1.736 59.766 58.100 -0.116 0.000 1.149 259 Y CB -0.618 37.875 38.460 0.056 0.000 0.976 259 Y HN 0.047 nan 8.280 nan 0.000 0.505 260 F N 0.621 120.694 119.950 0.205 0.000 2.102 260 F HA -0.157 4.382 4.527 0.019 0.000 0.298 260 F C 2.603 178.516 175.800 0.188 0.000 1.105 260 F CA 2.152 60.258 58.000 0.176 0.000 1.239 260 F CB -0.613 38.370 39.000 -0.029 0.000 0.991 260 F HN -0.036 nan 8.300 nan 0.000 0.474 261 K N 0.267 120.847 120.400 0.299 0.000 2.057 261 K HA -0.157 4.174 4.320 0.020 0.000 0.207 261 K C 2.209 178.895 176.600 0.144 0.000 1.049 261 K CA 1.245 57.701 56.287 0.282 0.000 0.931 261 K CB -0.325 32.361 32.500 0.310 0.000 0.714 261 K HN 0.191 nan 8.250 nan 0.000 0.440 262 A N 0.316 123.148 122.820 0.021 0.000 1.972 262 A HA -0.158 4.174 4.320 0.020 0.000 0.219 262 A C 1.149 178.556 177.584 -0.295 0.000 1.169 262 A CA 1.538 53.501 52.037 -0.124 0.000 0.635 262 A CB -0.691 18.199 19.000 -0.183 0.000 0.810 262 A HN 0.481 nan 8.150 nan 0.000 0.446 263 H N -1.457 117.464 119.070 -0.248 0.000 2.555 263 H HA 0.373 4.941 4.556 0.020 0.000 0.283 263 H C 1.377 176.676 175.328 -0.048 0.000 1.037 263 H CA 0.610 56.517 56.048 -0.234 0.000 1.169 263 H CB 0.045 29.549 29.762 -0.430 0.000 1.375 263 H HN 0.598 nan 8.280 nan 0.000 0.582 264 G N -0.370 108.488 108.800 0.097 0.000 2.141 264 G HA2 -0.262 3.710 3.960 0.020 0.000 0.231 264 G HA3 -0.262 3.710 3.960 0.020 0.000 0.231 264 G C 0.072 175.085 174.900 0.189 0.000 0.984 264 G CA -0.173 45.002 45.100 0.126 0.000 0.660 264 G HN 0.475 nan 8.290 nan 0.000 0.525 265 W N 1.446 122.824 121.300 0.131 0.000 2.347 265 W HA 0.378 5.051 4.660 0.021 0.000 0.333 265 W C -0.247 176.363 176.519 0.153 0.000 1.383 265 W CA 0.434 57.892 57.345 0.187 0.000 1.283 265 W CB 0.665 30.307 29.460 0.302 0.000 1.253 265 W HN 0.138 nan 8.180 nan 0.000 0.563 266 V N 8.203 127.858 119.914 -0.432 0.000 2.364 266 V HA 0.051 4.183 4.120 0.020 0.000 0.272 266 V C 0.625 176.576 176.094 -0.239 0.000 1.036 266 V CA -0.781 61.386 62.300 -0.222 0.000 0.880 266 V CB 0.994 32.722 31.823 -0.158 0.000 0.991 266 V HN 0.402 nan 8.190 nan 0.000 0.460 267 K N 3.741 124.198 120.400 0.096 0.000 2.472 267 K HA 0.263 4.595 4.320 0.020 0.000 0.280 267 K C 1.310 178.060 176.600 0.250 0.000 1.028 267 K CA 1.137 57.597 56.287 0.288 0.000 1.045 267 K CB 0.046 32.628 32.500 0.135 0.000 0.902 267 K HN 1.067 nan 8.250 nan 0.000 0.478 268 G N 2.980 112.032 108.800 0.420 0.000 2.212 268 G HA2 -0.286 3.686 3.960 0.020 0.000 0.266 268 G HA3 -0.286 3.686 3.960 0.020 0.000 0.266 268 G C 0.029 175.035 174.900 0.177 0.000 0.978 268 G CA 0.451 45.747 45.100 0.326 0.000 0.632 268 G HN 0.771 nan 8.290 nan 0.000 0.537 269 D N 0.849 121.287 120.400 0.063 0.000 2.339 269 D HA 0.430 5.082 4.640 0.020 0.000 0.245 269 D C 0.933 177.229 176.300 -0.006 0.000 1.115 269 D CA -0.105 53.906 54.000 0.017 0.000 0.917 269 D CB 0.387 41.144 40.800 -0.071 0.000 1.192 269 D HN 0.427 nan 8.370 nan 0.000 0.428 270 Q N 1.191 121.019 119.800 0.047 0.000 2.392 270 Q HA 0.111 4.462 4.340 0.020 0.000 0.262 270 Q C 0.892 176.808 176.000 -0.141 0.000 1.003 270 Q CA -0.512 55.306 55.803 0.024 0.000 0.888 270 Q CB 1.633 30.416 28.738 0.075 0.000 1.260 270 Q HN 0.332 nan 8.270 nan 0.000 0.435 271 V N 0.925 120.697 119.914 -0.237 0.000 2.331 271 V HA 0.084 4.216 4.120 0.020 0.000 0.242 271 V C 0.334 176.226 176.094 -0.336 0.000 1.034 271 V CA 1.588 63.602 62.300 -0.476 0.000 1.027 271 V CB 0.042 31.162 31.823 -1.173 0.000 0.667 271 V HN 0.846 nan 8.190 nan 0.000 0.457 272 A N -1.149 121.502 122.820 -0.281 0.000 2.612 272 A HA 0.712 5.044 4.320 0.020 0.000 0.293 272 A C -1.650 176.230 177.584 0.492 0.000 1.075 272 A CA -0.343 51.742 52.037 0.081 0.000 0.680 272 A CB 1.962 20.941 19.000 -0.034 0.000 1.279 272 A HN -0.007 nan 8.150 nan 0.000 0.411 273 V N 2.351 122.575 119.914 0.517 0.000 2.525 273 V HA 0.426 4.557 4.120 0.020 0.000 0.299 273 V C 0.144 176.422 176.094 0.307 0.000 1.034 273 V CA -0.339 62.196 62.300 0.392 0.000 0.863 273 V CB 1.687 33.596 31.823 0.144 0.000 0.999 273 V HN 0.996 nan 8.190 nan 0.000 0.423 274 M N 4.104 123.574 119.600 -0.217 0.000 2.239 274 M HA 0.503 4.995 4.480 0.020 0.000 0.348 274 M C 0.322 176.503 176.300 -0.199 0.000 1.239 274 M CA 0.162 54.988 55.300 -0.790 0.000 1.114 274 M CB 0.786 32.642 32.600 -1.240 0.000 1.641 274 M HN 0.839 nan 8.290 nan 0.000 0.453 275 A N 4.691 127.447 122.820 -0.107 0.000 2.306 275 A HA 0.580 4.912 4.320 0.020 0.000 0.330 275 A C -0.711 176.877 177.584 0.006 0.000 1.146 275 A CA -0.894 51.203 52.037 0.100 0.000 0.827 275 A CB 0.631 19.682 19.000 0.086 0.000 1.178 275 A HN 0.865 nan 8.150 nan 0.000 0.490 276 N N 0.133 118.856 118.700 0.038 0.000 2.473 276 N HA 0.634 5.386 4.740 0.020 0.000 0.291 276 N C 0.366 175.877 175.510 0.002 0.000 1.083 276 N CA 1.150 54.206 53.050 0.010 0.000 0.951 276 N CB 1.516 40.008 38.487 0.009 0.000 1.164 276 N HN 1.425 nan 8.380 nan 0.000 0.480 277 G N 0.765 109.562 108.800 -0.004 0.000 2.661 277 G HA2 -0.114 3.857 3.960 0.020 0.000 0.685 277 G HA3 -0.114 3.857 3.960 0.020 0.000 0.685 277 G C -1.597 173.250 174.900 -0.089 0.000 1.298 277 G CA -0.787 44.286 45.100 -0.045 0.000 0.855 277 G HN 0.440 nan 8.290 nan 0.000 0.560 278 Q N -0.950 118.739 119.800 -0.186 0.000 2.394 278 Q HA 0.719 5.070 4.340 0.020 0.000 0.273 278 Q C -0.036 175.599 176.000 -0.609 0.000 1.089 278 Q CA -0.267 55.309 55.803 -0.379 0.000 0.812 278 Q CB 2.155 30.850 28.738 -0.073 0.000 1.353 278 Q HN 1.817 nan 8.270 nan 0.000 0.438 279 A N 2.613 124.742 122.820 -1.151 0.000 3.297 279 A HA 0.352 4.684 4.320 0.020 0.000 0.304 279 A C -1.655 175.667 177.584 -0.436 0.000 0.963 279 A CA -0.955 50.652 52.037 -0.717 0.000 0.935 279 A CB 0.359 18.923 19.000 -0.727 0.000 1.093 279 A HN 0.414 nan 8.150 nan 0.000 0.480 280 P HA -0.100 nan 4.420 nan 0.000 0.222 280 P C 1.383 178.645 177.300 -0.063 0.000 1.147 280 P CA 1.700 64.771 63.100 -0.049 0.000 0.790 280 P CB 0.119 31.816 31.700 -0.005 0.000 0.780 281 G N -0.392 108.348 108.800 -0.100 0.000 2.650 281 G HA2 0.089 4.061 3.960 0.020 0.000 0.214 281 G HA3 0.089 4.061 3.960 0.020 0.000 0.214 281 G C 0.668 175.520 174.900 -0.079 0.000 1.136 281 G CA -0.020 45.033 45.100 -0.078 0.000 0.789 281 G HN 0.221 nan 8.290 nan 0.000 0.536 282 L N 1.009 122.159 121.223 -0.122 0.000 2.317 282 L HA 0.368 4.720 4.340 0.020 0.000 0.281 282 L C -2.298 174.566 176.870 -0.010 0.000 1.024 282 L CA -2.093 52.677 54.840 -0.116 0.000 0.810 282 L CB 2.048 43.869 42.059 -0.397 0.000 1.240 282 L HN -0.155 nan 8.230 nan 0.000 0.427 283 P HA 0.084 nan 4.420 nan 0.000 0.268 283 P C -1.365 176.014 177.300 0.131 0.000 1.205 283 P CA -0.145 63.006 63.100 0.085 0.000 0.771 283 P CB 0.431 32.183 31.700 0.086 0.000 0.858 284 N N 0.355 119.093 118.700 0.063 0.000 2.545 284 N HA 0.829 5.580 4.740 0.020 0.000 0.289 284 N C -0.597 174.920 175.510 0.011 0.000 1.279 284 N CA -0.818 52.274 53.050 0.069 0.000 0.824 284 N CB 1.648 40.161 38.487 0.044 0.000 1.395 284 N HN 0.614 nan 8.380 nan 0.000 0.526 285 G N -1.809 107.001 108.800 0.016 0.000 2.317 285 G HA2 0.073 4.045 3.960 0.020 0.000 0.445 285 G HA3 0.073 4.045 3.960 0.020 0.000 0.445 285 G C -0.232 174.685 174.900 0.029 0.000 1.486 285 G CA -0.473 44.624 45.100 -0.005 0.000 0.991 285 G HN 0.901 nan 8.290 nan 0.000 0.660 286 F N -0.310 119.700 119.950 0.100 0.000 2.408 286 F HA 0.159 4.698 4.527 0.021 0.000 0.300 286 F C 1.856 177.765 175.800 0.180 0.000 1.090 286 F CA 1.472 59.597 58.000 0.208 0.000 1.427 286 F CB -0.097 39.111 39.000 0.347 0.000 1.070 286 F HN 0.361 nan 8.300 nan 0.000 0.549 287 K N 0.720 120.830 120.400 -0.483 0.000 2.393 287 K HA 0.076 4.408 4.320 0.020 0.000 0.193 287 K C 0.853 177.304 176.600 -0.249 0.000 1.026 287 K CA 0.597 56.659 56.287 -0.376 0.000 1.064 287 K CB -0.112 32.080 32.500 -0.512 0.000 0.833 287 K HN 0.447 nan 8.250 nan 0.000 0.521 288 T N -0.190 114.254 114.554 -0.183 0.000 2.828 288 T HA 0.263 4.624 4.350 0.020 0.000 0.290 288 T C -0.279 174.269 174.700 -0.254 0.000 1.019 288 T CA -0.645 61.325 62.100 -0.215 0.000 1.031 288 T CB 1.472 70.295 68.868 -0.074 0.000 1.001 288 T HN -0.030 nan 8.240 nan 0.000 0.531 289 K N 1.099 121.210 120.400 -0.482 0.000 2.588 289 K HA 0.486 4.818 4.320 0.020 0.000 0.250 289 K C -2.187 174.062 176.600 -0.586 0.000 0.972 289 K CA -0.740 55.326 56.287 -0.368 0.000 0.821 289 K CB 1.297 33.638 32.500 -0.265 0.000 1.249 289 K HN 0.757 nan 8.250 nan 0.000 0.442 290 Y N 0.297 120.580 120.300 -0.029 0.000 2.581 290 Y HA 0.333 4.894 4.550 0.019 0.000 0.345 290 Y C 0.080 175.985 175.900 0.010 0.000 1.036 290 Y CA -0.895 57.195 58.100 -0.018 0.000 1.042 290 Y CB 2.227 40.670 38.460 -0.028 0.000 1.289 290 Y HN 0.608 nan 8.280 nan 0.000 0.471 291 S N 1.340 117.149 115.700 0.180 0.000 2.601 291 S HA 0.247 4.729 4.470 0.020 0.000 0.271 291 S C 0.884 175.574 174.600 0.150 0.000 1.305 291 S CA -0.673 57.602 58.200 0.125 0.000 1.022 291 S CB 0.617 63.867 63.200 0.083 0.000 0.940 291 S HN 0.562 nan 8.310 nan 0.000 0.525 292 I N 1.714 122.371 120.570 0.145 0.000 2.423 292 I HA -0.129 4.053 4.170 0.020 0.000 0.254 292 I C 2.646 178.839 176.117 0.127 0.000 1.151 292 I CA 1.367 62.773 61.300 0.177 0.000 1.421 292 I CB -1.960 36.114 38.000 0.124 0.000 1.079 292 I HN 0.894 nan 8.210 nan 0.000 0.431 293 S N 0.389 116.139 115.700 0.084 0.000 2.368 293 S HA -0.197 4.285 4.470 0.020 0.000 0.224 293 S C 1.937 176.560 174.600 0.039 0.000 1.029 293 S CA 1.215 59.447 58.200 0.053 0.000 0.988 293 S CB -0.004 63.220 63.200 0.040 0.000 0.838 293 S HN 0.521 nan 8.310 nan 0.000 0.462 294 Q N 0.238 120.067 119.800 0.049 0.000 2.119 294 Q HA 0.014 4.366 4.340 0.020 0.000 0.201 294 Q C 2.241 178.205 176.000 -0.059 0.000 0.972 294 Q CA 1.362 57.174 55.803 0.015 0.000 0.847 294 Q CB -0.262 28.523 28.738 0.078 0.000 0.903 294 Q HN 0.520 nan 8.270 nan 0.000 0.433 295 L N -0.046 121.153 121.223 -0.040 0.000 2.093 295 L HA -0.120 4.232 4.340 0.020 0.000 0.208 295 L C 2.474 179.304 176.870 -0.067 0.000 1.085 295 L CA 0.815 55.581 54.840 -0.124 0.000 0.755 295 L CB -0.523 41.477 42.059 -0.098 0.000 0.904 295 L HN 0.197 nan 8.230 nan 0.000 0.435 296 A N 0.170 123.003 122.820 0.021 0.000 1.898 296 A HA -0.104 4.228 4.320 0.020 0.000 0.216 296 A C 2.495 180.065 177.584 -0.023 0.000 1.181 296 A CA 1.494 53.545 52.037 0.023 0.000 0.620 296 A CB -0.640 18.385 19.000 0.042 0.000 0.819 296 A HN 0.366 nan 8.150 nan 0.000 0.442 297 A N -0.481 122.321 122.820 -0.030 0.000 2.070 297 A HA 0.254 4.586 4.320 0.020 0.000 0.220 297 A C 2.133 179.673 177.584 -0.073 0.000 1.159 297 A CA 1.643 53.655 52.037 -0.041 0.000 0.656 297 A CB -0.597 18.384 19.000 -0.031 0.000 0.800 297 A HN 1.035 nan 8.150 nan 0.000 0.453 298 A N -1.914 120.838 122.820 -0.113 0.000 2.251 298 A HA 0.443 4.775 4.320 0.020 0.000 0.209 298 A C 1.548 179.033 177.584 -0.167 0.000 1.187 298 A CA 1.055 52.994 52.037 -0.162 0.000 0.823 298 A CB -0.626 18.225 19.000 -0.248 0.000 0.846 298 A HN 1.798 nan 8.150 nan 0.000 0.486 299 G N -1.154 107.572 108.800 -0.123 0.000 2.135 299 G HA2 -0.136 3.835 3.960 0.020 0.000 0.183 299 G HA3 -0.136 3.835 3.960 0.020 0.000 0.183 299 G C -0.204 174.629 174.900 -0.111 0.000 1.004 299 G CA 0.068 45.103 45.100 -0.108 0.000 0.677 299 G HN 0.400 nan 8.290 nan 0.000 0.512 300 L N 0.826 121.992 121.223 -0.095 0.000 2.342 300 L HA 0.887 5.239 4.340 0.020 0.000 0.271 300 L C 0.440 177.369 176.870 0.098 0.000 1.008 300 L CA -0.521 54.290 54.840 -0.049 0.000 0.818 300 L CB 2.383 44.334 42.059 -0.179 0.000 1.296 300 L HN 0.349 nan 8.230 nan 0.000 0.427 301 T N -0.912 113.734 114.554 0.152 0.000 2.933 301 T HA 0.546 4.907 4.350 0.020 0.000 0.305 301 T C -2.963 171.841 174.700 0.174 0.000 1.092 301 T CA -1.970 60.215 62.100 0.142 0.000 1.008 301 T CB 2.109 71.006 68.868 0.048 0.000 1.102 301 T HN 0.255 nan 8.240 nan 0.000 0.469 302 P HA 0.274 nan 4.420 nan 0.000 0.280 302 P C 0.233 177.502 177.300 -0.053 0.000 1.244 302 P CA -0.346 62.675 63.100 -0.132 0.000 0.784 302 P CB 1.263 32.666 31.700 -0.495 0.000 0.913 303 Q N 0.423 120.205 119.800 -0.030 0.000 2.297 303 Q HA -0.051 4.300 4.340 0.020 0.000 0.204 303 Q C 0.558 176.545 176.000 -0.021 0.000 0.962 303 Q CA 1.059 56.843 55.803 -0.030 0.000 0.879 303 Q CB 0.213 28.919 28.738 -0.054 0.000 0.947 303 Q HN 0.535 nan 8.270 nan 0.000 0.462 304 Q N -0.187 119.598 119.800 -0.025 0.000 2.423 304 Q HA 0.413 4.765 4.340 0.020 0.000 0.278 304 Q C -2.586 173.394 176.000 -0.032 0.000 1.097 304 Q CA -2.301 53.501 55.803 -0.003 0.000 0.809 304 Q CB 1.601 30.365 28.738 0.043 0.000 1.391 304 Q HN -0.097 nan 8.270 nan 0.000 0.428 305 P HA 0.108 nan 4.420 nan 0.000 0.268 305 P C 0.209 177.503 177.300 -0.010 0.000 1.204 305 P CA 0.176 63.264 63.100 -0.021 0.000 0.768 305 P CB 0.504 32.206 31.700 0.003 0.000 0.842 306 L N 1.826 123.030 121.223 -0.033 0.000 2.611 306 L HA 0.154 4.505 4.340 0.020 0.000 0.229 306 L C 1.709 178.654 176.870 0.126 0.000 1.137 306 L CA 0.389 55.245 54.840 0.028 0.000 0.901 306 L CB -1.023 40.997 42.059 -0.065 0.000 1.098 306 L HN 0.693 nan 8.230 nan 0.000 0.456 307 G N 1.630 110.460 108.800 0.050 0.000 2.629 307 G HA2 -0.442 3.529 3.960 0.020 0.000 0.313 307 G HA3 -0.442 3.529 3.960 0.020 0.000 0.313 307 G C 0.539 175.416 174.900 -0.037 0.000 1.217 307 G CA 0.922 46.026 45.100 0.008 0.000 0.994 307 G HN 0.497 nan 8.290 nan 0.000 0.549 308 N N 0.655 119.273 118.700 -0.136 0.000 2.336 308 N HA 0.136 4.888 4.740 0.020 0.000 0.189 308 N C 0.249 175.660 175.510 -0.166 0.000 1.113 308 N CA -0.067 52.893 53.050 -0.149 0.000 0.858 308 N CB 0.089 38.477 38.487 -0.165 0.000 0.970 308 N HN 0.511 nan 8.380 nan 0.000 0.471 309 H N 1.128 120.191 119.070 -0.010 0.000 2.964 309 H HA 0.029 4.597 4.556 0.020 0.000 0.328 309 H C 0.652 175.982 175.328 0.004 0.000 1.030 309 H CA 0.647 56.693 56.048 -0.003 0.000 1.445 309 H CB 0.979 30.740 29.762 -0.001 0.000 1.449 309 H HN 0.241 nan 8.280 nan 0.000 0.581 310 Q N 1.771 121.640 119.800 0.115 0.000 2.246 310 Q HA 0.059 4.410 4.340 0.020 0.000 0.222 310 Q C 0.455 176.513 176.000 0.096 0.000 0.851 310 Q CA 0.251 56.101 55.803 0.079 0.000 0.945 310 Q CB 1.120 29.883 28.738 0.041 0.000 1.122 310 Q HN 0.786 nan 8.270 nan 0.000 0.508 311 Q N -1.342 118.529 119.800 0.117 0.000 2.565 311 Q HA 0.850 5.202 4.340 0.020 0.000 0.294 311 Q C -1.446 174.630 176.000 0.125 0.000 1.005 311 Q CA -1.127 54.743 55.803 0.111 0.000 0.771 311 Q CB 2.172 30.944 28.738 0.057 0.000 1.486 311 Q HN -0.075 nan 8.270 nan 0.000 0.422 312 A N 0.557 123.455 122.820 0.130 0.000 2.586 312 A HA 0.652 4.983 4.320 0.020 0.000 0.291 312 A C -1.088 176.565 177.584 0.116 0.000 1.062 312 A CA -0.256 51.856 52.037 0.125 0.000 0.666 312 A CB 1.268 20.407 19.000 0.232 0.000 1.281 312 A HN 1.006 nan 8.150 nan 0.000 0.421 313 S N -0.206 115.545 115.700 0.084 0.000 2.616 313 S HA 0.657 5.139 4.470 0.020 0.000 0.277 313 S C -0.407 174.258 174.600 0.110 0.000 1.234 313 S CA -0.467 57.784 58.200 0.084 0.000 1.028 313 S CB 1.227 64.470 63.200 0.072 0.000 0.988 313 S HN 1.760 nan 8.310 nan 0.000 0.522 314 L N 2.756 124.078 121.223 0.165 0.000 2.262 314 L HA 0.542 4.893 4.340 0.020 0.000 0.288 314 L C -1.132 175.780 176.870 0.070 0.000 1.035 314 L CA -0.502 54.396 54.840 0.096 0.000 0.820 314 L CB 0.080 42.196 42.059 0.095 0.000 1.204 314 L HN 0.737 nan 8.230 nan 0.000 0.424 315 L N 5.341 126.582 121.223 0.030 0.000 2.322 315 L HA 0.646 4.997 4.340 0.020 0.000 0.279 315 L C -0.008 176.852 176.870 -0.017 0.000 1.036 315 L CA -0.692 54.124 54.840 -0.040 0.000 0.807 315 L CB 1.539 43.456 42.059 -0.237 0.000 1.226 315 L HN 0.585 nan 8.230 nan 0.000 0.433 316 R N 3.278 123.706 120.500 -0.121 0.000 2.502 316 R HA 0.605 4.956 4.340 0.020 0.000 0.300 316 R C -1.718 174.515 176.300 -0.113 0.000 0.984 316 R CA -0.555 55.368 56.100 -0.295 0.000 0.882 316 R CB 1.348 31.333 30.300 -0.524 0.000 1.180 316 R HN 0.617 nan 8.270 nan 0.000 0.444 317 L N 3.062 124.272 121.223 -0.022 0.000 2.307 317 L HA 0.317 4.669 4.340 0.020 0.000 0.284 317 L C -0.269 176.754 176.870 0.255 0.000 1.023 317 L CA -0.906 53.982 54.840 0.079 0.000 0.810 317 L CB 1.737 43.714 42.059 -0.137 0.000 1.231 317 L HN 0.546 nan 8.230 nan 0.000 0.423 318 D N 2.798 123.415 120.400 0.362 0.000 2.393 318 D HA 0.132 4.784 4.640 0.020 0.000 0.232 318 D C 0.483 176.928 176.300 0.243 0.000 1.192 318 D CA -0.312 53.854 54.000 0.277 0.000 0.882 318 D CB 1.387 42.365 40.800 0.297 0.000 1.038 318 D HN 0.285 nan 8.370 nan 0.000 0.499 319 V N 2.250 122.254 119.914 0.150 0.000 3.252 319 V HA 0.497 4.629 4.120 0.020 0.000 0.350 319 V C 1.464 177.588 176.094 0.051 0.000 1.329 319 V CA 0.275 62.673 62.300 0.162 0.000 1.258 319 V CB -0.250 31.689 31.823 0.193 0.000 1.208 319 V HN 0.669 nan 8.190 nan 0.000 0.462 320 G N 2.037 110.835 108.800 -0.003 0.000 4.754 320 G HA2 -0.457 3.515 3.960 0.020 0.000 0.222 320 G HA3 -0.457 3.515 3.960 0.020 0.000 0.222 320 G C 1.296 176.156 174.900 -0.066 0.000 1.377 320 G CA 1.365 46.447 45.100 -0.030 0.000 0.942 320 G HN 1.223 nan 8.290 nan 0.000 0.671 321 T N -0.420 114.108 114.554 -0.043 0.000 3.035 321 T HA 0.474 4.836 4.350 0.020 0.000 0.268 321 T C 1.541 176.193 174.700 -0.080 0.000 1.109 321 T CA 1.913 63.986 62.100 -0.043 0.000 1.119 321 T CB 0.234 69.095 68.868 -0.012 0.000 0.900 321 T HN 2.259 nan 8.240 nan 0.000 0.503 322 G N -0.610 108.109 108.800 -0.136 0.000 2.450 322 G HA2 0.482 4.454 3.960 0.020 0.000 0.273 322 G HA3 0.482 4.454 3.960 0.020 0.000 0.273 322 G C -2.116 172.584 174.900 -0.334 0.000 1.221 322 G CA -1.085 43.885 45.100 -0.217 0.000 0.900 322 G HN 0.164 nan 8.290 nan 0.000 0.483 323 Y N 0.481 120.814 120.300 0.055 0.000 2.393 323 Y HA 0.689 5.250 4.550 0.019 0.000 0.341 323 Y C 0.281 176.166 175.900 -0.024 0.000 0.988 323 Y CA -0.651 57.429 58.100 -0.033 0.000 1.078 323 Y CB 2.373 40.746 38.460 -0.145 0.000 1.203 323 Y HN 0.462 nan 8.280 nan 0.000 0.453 324 Q N 3.284 123.146 119.800 0.102 0.000 2.368 324 Q HA 0.371 4.723 4.340 0.020 0.000 0.263 324 Q C -1.799 174.225 176.000 0.040 0.000 1.009 324 Q CA -0.639 55.223 55.803 0.099 0.000 0.818 324 Q CB 0.767 29.602 28.738 0.163 0.000 1.239 324 Q HN 0.735 nan 8.270 nan 0.000 0.464 325 Y N 2.418 122.755 120.300 0.061 0.000 2.320 325 Y HA 0.411 4.973 4.550 0.020 0.000 0.324 325 Y C -0.602 175.303 175.900 0.008 0.000 1.190 325 Y CA 0.024 58.157 58.100 0.054 0.000 1.215 325 Y CB 0.922 39.346 38.460 -0.060 0.000 1.221 325 Y HN 0.559 nan 8.280 nan 0.000 0.486 326 W N 0.773 122.086 121.300 0.022 0.000 3.031 326 W HA 0.466 5.138 4.660 0.020 0.000 0.337 326 W C -1.742 174.738 176.519 -0.065 0.000 1.187 326 W CA -1.243 56.109 57.345 0.012 0.000 1.166 326 W CB 0.762 30.191 29.460 -0.052 0.000 1.437 326 W HN 0.256 nan 8.180 nan 0.000 0.551 327 Y N 1.562 122.000 120.300 0.230 0.000 2.404 327 Y HA 0.500 5.062 4.550 0.019 0.000 0.344 327 Y C 0.987 176.912 175.900 0.043 0.000 0.970 327 Y CA -0.658 57.505 58.100 0.106 0.000 1.180 327 Y CB 0.684 39.184 38.460 0.067 0.000 1.138 327 Y HN 0.459 nan 8.280 nan 0.000 0.510 328 G N 5.125 113.965 108.800 0.067 0.000 2.349 328 G HA2 0.481 4.453 3.960 0.020 0.000 0.281 328 G HA3 0.481 4.453 3.960 0.020 0.000 0.281 328 G C -0.412 174.492 174.900 0.007 0.000 1.182 328 G CA -0.473 44.578 45.100 -0.081 0.000 0.899 328 G HN 0.567 nan 8.290 nan 0.000 0.455 329 L N 3.305 124.507 121.223 -0.035 0.000 2.416 329 L HA 0.324 4.676 4.340 0.020 0.000 0.263 329 L C -1.194 175.664 176.870 -0.021 0.000 1.065 329 L CA -2.138 52.619 54.840 -0.139 0.000 0.798 329 L CB 1.841 43.676 42.059 -0.373 0.000 1.267 329 L HN 0.288 nan 8.230 nan 0.000 0.467 330 P HA -0.154 nan 4.420 nan 0.000 0.216 330 P C 0.813 178.137 177.300 0.040 0.000 1.154 330 P CA 1.265 64.390 63.100 0.042 0.000 0.865 330 P CB 0.118 31.837 31.700 0.032 0.000 0.789 331 N N -1.713 116.909 118.700 -0.130 0.000 2.289 331 N HA -0.150 4.602 4.740 0.020 0.000 0.184 331 N C 1.415 176.927 175.510 0.003 0.000 1.016 331 N CA 0.794 53.681 53.050 -0.272 0.000 0.872 331 N CB -0.977 36.994 38.487 -0.860 0.000 0.973 331 N HN 0.159 nan 8.380 nan 0.000 0.433 332 F N 0.274 120.161 119.950 -0.106 0.000 2.113 332 F HA -0.185 4.354 4.527 0.020 0.000 0.297 332 F C 2.279 178.107 175.800 0.048 0.000 1.103 332 F CA 1.083 59.043 58.000 -0.067 0.000 1.248 332 F CB -0.508 38.430 39.000 -0.103 0.000 0.999 332 F HN 0.006 nan 8.300 nan 0.000 0.475 333 Y N 0.971 121.349 120.300 0.131 0.000 2.224 333 Y HA -0.213 4.349 4.550 0.020 0.000 0.289 333 Y C 2.483 178.357 175.900 -0.044 0.000 1.146 333 Y CA 2.178 60.321 58.100 0.071 0.000 1.182 333 Y CB -0.961 37.573 38.460 0.123 0.000 0.983 333 Y HN 0.033 nan 8.280 nan 0.000 0.524 334 T N 0.890 115.460 114.554 0.027 0.000 2.788 334 T HA -0.188 4.174 4.350 0.020 0.000 0.268 334 T C 1.987 176.557 174.700 -0.216 0.000 1.044 334 T CA 1.902 63.977 62.100 -0.043 0.000 1.139 334 T CB -0.398 68.596 68.868 0.209 0.000 0.867 334 T HN 0.349 nan 8.240 nan 0.000 0.454 335 I N 1.810 122.334 120.570 -0.076 0.000 2.286 335 I HA -0.167 4.015 4.170 0.020 0.000 0.248 335 I C 2.855 178.828 176.117 -0.240 0.000 1.115 335 I CA 1.523 62.783 61.300 -0.066 0.000 1.392 335 I CB -0.817 37.144 38.000 -0.066 0.000 1.065 335 I HN 0.376 nan 8.210 nan 0.000 0.418 336 T N -1.319 112.957 114.554 -0.463 0.000 3.051 336 T HA -0.080 4.282 4.350 0.020 0.000 0.269 336 T C 1.849 176.290 174.700 -0.432 0.000 1.127 336 T CA 0.512 62.272 62.100 -0.568 0.000 1.107 336 T CB -0.230 68.041 68.868 -0.996 0.000 0.898 336 T HN 0.169 nan 8.240 nan 0.000 0.517 337 R N -0.356 119.883 120.500 -0.435 0.000 2.235 337 R HA 0.113 4.465 4.340 0.020 0.000 0.213 337 R C 1.624 177.771 176.300 -0.255 0.000 1.059 337 R CA 0.650 56.529 56.100 -0.368 0.000 0.997 337 R CB -0.926 29.047 30.300 -0.545 0.000 0.884 337 R HN 0.571 nan 8.270 nan 0.000 0.462 338 Y N 0.230 120.297 120.300 -0.388 0.000 2.365 338 Y HA 0.084 4.646 4.550 0.019 0.000 0.293 338 Y C 0.485 176.054 175.900 -0.552 0.000 1.119 338 Y CA 0.729 58.558 58.100 -0.453 0.000 1.203 338 Y CB 0.560 38.818 38.460 -0.337 0.000 1.026 338 Y HN -0.063 nan 8.280 nan 0.000 0.549 339 N N -0.350 118.058 118.700 -0.488 0.000 2.616 339 N HA 0.008 4.760 4.740 0.020 0.000 0.281 339 N C -2.033 173.197 175.510 -0.467 0.000 1.145 339 N CA -0.369 52.246 53.050 -0.725 0.000 0.919 339 N CB 0.323 37.862 38.487 -1.581 0.000 1.509 339 N HN 0.051 nan 8.380 nan 0.000 0.537 340 H N 1.348 120.165 119.070 -0.421 0.000 3.629 340 H HA 0.211 4.779 4.556 0.020 0.000 0.245 340 H C -0.108 174.985 175.328 -0.391 0.000 1.599 340 H CA 0.296 56.094 56.048 -0.418 0.000 1.557 340 H CB -0.600 29.142 29.762 -0.033 0.000 1.823 340 H HN 0.363 nan 8.280 nan 0.000 0.614 341 S N 0.779 116.180 115.700 -0.498 0.000 2.592 341 S HA 0.178 4.659 4.470 0.020 0.000 0.275 341 S C 1.084 175.569 174.600 -0.191 0.000 1.169 341 S CA -0.606 57.476 58.200 -0.197 0.000 0.958 341 S CB 1.026 64.212 63.200 -0.023 0.000 1.095 341 S HN 0.373 nan 8.310 nan 0.000 0.471 342 T N 3.654 118.221 114.554 0.023 0.000 2.708 342 T HA -0.089 4.272 4.350 0.020 0.000 0.266 342 T C 1.361 176.162 174.700 0.167 0.000 1.037 342 T CA 1.903 64.125 62.100 0.204 0.000 1.146 342 T CB -0.615 68.382 68.868 0.215 0.000 0.865 342 T HN 0.808 nan 8.240 nan 0.000 0.435 343 H N -1.053 117.966 119.070 -0.086 0.000 2.353 343 H HA -0.098 4.470 4.556 0.020 0.000 0.300 343 H C 2.219 177.478 175.328 -0.115 0.000 1.090 343 H CA 1.485 57.394 56.048 -0.232 0.000 1.327 343 H CB -0.137 29.177 29.762 -0.746 0.000 1.383 343 H HN 0.377 nan 8.280 nan 0.000 0.508 344 Y N 1.352 121.612 120.300 -0.066 0.000 2.070 344 Y HA -0.299 4.262 4.550 0.019 0.000 0.280 344 Y C 2.646 178.526 175.900 -0.033 0.000 1.148 344 Y CA 1.510 59.631 58.100 0.035 0.000 1.125 344 Y CB -0.541 37.895 38.460 -0.041 0.000 0.975 344 Y HN 0.144 nan 8.280 nan 0.000 0.492 345 A N -0.062 122.752 122.820 -0.010 0.000 1.933 345 A HA -0.237 4.095 4.320 0.020 0.000 0.218 345 A C 2.237 179.749 177.584 -0.121 0.000 1.175 345 A CA 2.077 53.949 52.037 -0.276 0.000 0.628 345 A CB -0.865 17.637 19.000 -0.829 0.000 0.814 345 A HN 0.630 nan 8.150 nan 0.000 0.444 346 M N -0.134 119.527 119.600 0.103 0.000 2.200 346 M HA 0.086 4.578 4.480 0.020 0.000 0.265 346 M C 2.110 178.604 176.300 0.323 0.000 1.066 346 M CA 1.455 56.881 55.300 0.209 0.000 1.127 346 M CB -0.553 31.880 32.600 -0.278 0.000 1.379 346 M HN 0.368 nan 8.290 nan 0.000 0.420 347 A N -1.226 121.819 122.820 0.375 0.000 1.929 347 A HA -0.047 4.285 4.320 0.020 0.000 0.216 347 A C 2.171 179.755 177.584 -0.001 0.000 1.176 347 A CA 1.631 53.865 52.037 0.329 0.000 0.628 347 A CB -1.082 18.119 19.000 0.335 0.000 0.816 347 A HN 0.325 nan 8.150 nan 0.000 0.444 348 V N -1.804 117.986 119.914 -0.206 0.000 2.295 348 V HA -0.245 3.887 4.120 0.020 0.000 0.246 348 V C 2.212 178.318 176.094 0.019 0.000 1.049 348 V CA 2.024 64.164 62.300 -0.266 0.000 1.024 348 V CB -0.775 30.782 31.823 -0.443 0.000 0.648 348 V HN 0.880 nan 8.190 nan 0.000 0.447 349 W N 0.903 122.157 121.300 -0.077 0.000 2.379 349 W HA -0.165 4.506 4.660 0.019 0.000 0.307 349 W C 2.503 179.073 176.519 0.086 0.000 1.200 349 W CA 1.725 59.084 57.345 0.024 0.000 1.297 349 W CB -0.591 28.916 29.460 0.078 0.000 1.140 349 W HN 0.271 nan 8.180 nan 0.000 0.507 350 Q N -0.331 119.492 119.800 0.038 0.000 2.230 350 Q HA -0.168 4.183 4.340 0.020 0.000 0.202 350 Q C 2.103 178.120 176.000 0.030 0.000 0.963 350 Q CA 1.341 57.101 55.803 -0.072 0.000 0.866 350 Q CB -0.575 28.206 28.738 0.073 0.000 0.931 350 Q HN 0.286 nan 8.270 nan 0.000 0.452 351 L N 0.415 121.688 121.223 0.083 0.000 2.027 351 L HA -0.018 4.334 4.340 0.020 0.000 0.206 351 L C 2.100 179.060 176.870 0.150 0.000 1.074 351 L CA 2.244 57.154 54.840 0.118 0.000 0.745 351 L CB -1.034 41.086 42.059 0.102 0.000 0.898 351 L HN 0.127 nan 8.230 nan 0.000 0.433 352 G N -1.378 107.506 108.800 0.141 0.000 2.442 352 G HA2 -0.278 3.693 3.960 0.020 0.000 0.219 352 G HA3 -0.278 3.693 3.960 0.020 0.000 0.219 352 G C 1.467 176.491 174.900 0.206 0.000 1.141 352 G CA 0.807 46.025 45.100 0.197 0.000 0.763 352 G HN 0.557 nan 8.290 nan 0.000 0.554 353 Q N 0.074 119.926 119.800 0.087 0.000 2.079 353 Q HA 0.044 4.396 4.340 0.020 0.000 0.200 353 Q C 3.036 179.061 176.000 0.041 0.000 0.974 353 Q CA 1.103 56.926 55.803 0.035 0.000 0.840 353 Q CB -0.239 28.419 28.738 -0.134 0.000 0.898 353 Q HN 0.480 nan 8.270 nan 0.000 0.430 354 A N 0.335 123.182 122.820 0.044 0.000 1.902 354 A HA -0.145 4.187 4.320 0.020 0.000 0.217 354 A C 2.311 179.918 177.584 0.039 0.000 1.181 354 A CA 1.370 53.430 52.037 0.038 0.000 0.623 354 A CB -0.677 18.355 19.000 0.055 0.000 0.818 354 A HN 0.213 nan 8.150 nan 0.000 0.443 355 V N -0.215 119.756 119.914 0.095 0.000 2.358 355 V HA -0.211 3.920 4.120 0.020 0.000 0.246 355 V C 3.051 179.110 176.094 -0.059 0.000 1.047 355 V CA 1.792 64.136 62.300 0.073 0.000 1.035 355 V CB -1.186 30.775 31.823 0.229 0.000 0.658 355 V HN 0.615 nan 8.190 nan 0.000 0.452 356 A N -0.328 122.503 122.820 0.018 0.000 1.940 356 A HA -0.182 4.150 4.320 0.020 0.000 0.219 356 A C 2.233 179.697 177.584 -0.201 0.000 1.176 356 A CA 1.851 53.773 52.037 -0.193 0.000 0.631 356 A CB -0.504 18.556 19.000 0.100 0.000 0.814 356 A HN 0.501 nan 8.150 nan 0.000 0.446 357 L N -1.071 120.096 121.223 -0.092 0.000 2.072 357 L HA -0.138 4.214 4.340 0.020 0.000 0.205 357 L C 3.039 179.845 176.870 -0.108 0.000 1.079 357 L CA 0.976 55.767 54.840 -0.083 0.000 0.752 357 L CB -0.486 41.549 42.059 -0.041 0.000 0.906 357 L HN 0.431 nan 8.230 nan 0.000 0.436 358 A N -0.194 122.562 122.820 -0.106 0.000 2.070 358 A HA -0.173 4.158 4.320 0.020 0.000 0.220 358 A C 2.307 179.796 177.584 -0.158 0.000 1.159 358 A CA 1.191 53.164 52.037 -0.107 0.000 0.656 358 A CB -0.430 18.521 19.000 -0.082 0.000 0.800 358 A HN 0.341 nan 8.150 nan 0.000 0.453 359 R N -0.848 119.504 120.500 -0.246 0.000 2.119 359 R HA -0.013 4.339 4.340 0.020 0.000 0.222 359 R C 1.891 178.051 176.300 -0.234 0.000 1.088 359 R CA 1.164 57.075 56.100 -0.315 0.000 0.984 359 R CB -0.325 29.628 30.300 -0.578 0.000 0.884 359 R HN 0.407 nan 8.270 nan 0.000 0.447 360 V N 1.461 121.257 119.914 -0.195 0.000 2.407 360 V HA -0.207 3.925 4.120 0.020 0.000 0.248 360 V C 1.276 177.309 176.094 -0.102 0.000 1.055 360 V CA 1.441 63.660 62.300 -0.136 0.000 1.049 360 V CB -0.455 31.306 31.823 -0.104 0.000 0.662 360 V HN 0.283 nan 8.190 nan 0.000 0.455 361 Q N 0.000 119.743 119.800 -0.096 0.000 2.315 361 Q HA 0.000 4.352 4.340 0.020 0.000 0.214 361 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 361 Q CB 0.000 28.700 28.738 -0.063 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481