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 1ltm_1_A DATA FIRST_RESID 42 DATA SEQUENCE EPQHNVMQMG GDFANNPNAQ QFIDKMVNKH GFDRQQLQEI LSQAKRLDSV DATA SEQUENCE LRLMDNXXXX XXXXXXXGPN GAWLRYRKKF ITPDNVQNGV VFWNQYEDAL DATA SEQUENCE NRAWQVYGVP PEIIVGIIGV ETRWGRVMGK TRILDALATL SFNYPRRAEY DATA SEQUENCE FSGELETFLL MARDEQDDPL NLKGSFAGAM GYGQFMPSSY KQYAVDFSGD DATA SEQUENCE GHINLWDPVD AIGSVANYFK AHGWVKGDQV AVMANGQAPG LPNGFKTKYS DATA SEQUENCE ISQLAAAGLT PQQPLGNHQQ ASLLRLDVGT GYQYWYGLPN FYTITRYNHS DATA SEQUENCE THYAMAVWQL GQAVALARVQ 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 42 E HA 0.000 nan 4.350 nan 0.000 0.291 42 E C 0.000 176.547 176.600 -0.088 0.000 1.382 42 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 42 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 43 P HA -0.113 nan 4.420 nan 0.000 0.213 43 P C -0.565 176.523 177.300 -0.354 0.000 1.170 43 P CA 1.191 64.096 63.100 -0.325 0.000 0.898 43 P CB 0.169 31.644 31.700 -0.374 0.000 0.787 44 Q N -1.280 118.408 119.800 -0.187 0.000 2.434 44 Q HA -0.230 4.120 4.340 0.017 0.000 0.299 44 Q C 1.122 177.074 176.000 -0.080 0.000 1.286 44 Q CA 0.413 56.160 55.803 -0.093 0.000 0.872 44 Q CB -1.615 27.089 28.738 -0.056 0.000 1.193 44 Q HN 0.626 nan 8.270 nan 0.000 0.466 45 H N 0.387 119.464 119.070 0.012 0.000 2.426 45 H HA -0.123 4.443 4.556 0.017 0.000 0.298 45 H C 1.905 177.240 175.328 0.012 0.000 1.107 45 H CA 1.758 57.812 56.048 0.012 0.000 1.298 45 H CB 0.046 29.814 29.762 0.009 0.000 1.377 45 H HN 0.650 nan 8.280 nan 0.000 0.519 46 N N 0.961 119.738 118.700 0.129 0.000 2.461 46 N HA -0.049 4.701 4.740 0.017 0.000 0.188 46 N C 0.250 175.789 175.510 0.047 0.000 1.134 46 N CA 0.113 53.208 53.050 0.075 0.000 0.878 46 N CB -0.308 38.215 38.487 0.060 0.000 0.972 46 N HN -0.033 nan 8.380 nan 0.000 0.456 47 V N 1.917 121.854 119.914 0.039 0.000 2.221 47 V HA 0.211 4.341 4.120 0.017 0.000 0.258 47 V C 0.989 177.101 176.094 0.031 0.000 1.179 47 V CA -0.120 62.197 62.300 0.027 0.000 1.022 47 V CB 0.282 32.115 31.823 0.017 0.000 1.228 47 V HN 0.230 nan 8.190 nan 0.000 0.487 48 M N 1.521 121.140 119.600 0.033 0.000 2.495 48 M HA 0.244 4.734 4.480 0.017 0.000 0.237 48 M C 0.538 176.854 176.300 0.028 0.000 1.131 48 M CA 0.476 55.795 55.300 0.032 0.000 1.032 48 M CB 0.068 32.687 32.600 0.032 0.000 1.513 48 M HN 0.562 nan 8.290 nan 0.000 0.488 49 Q N 1.458 121.274 119.800 0.027 0.000 2.290 49 Q HA 0.472 4.822 4.340 0.017 0.000 0.269 49 Q C -0.714 175.304 176.000 0.030 0.000 1.016 49 Q CA -0.100 55.719 55.803 0.026 0.000 0.754 49 Q CB 1.667 30.418 28.738 0.021 0.000 1.247 49 Q HN 0.367 nan 8.270 nan 0.000 0.451 50 M N 0.873 120.495 119.600 0.038 0.000 2.291 50 M HA 0.816 5.307 4.480 0.017 0.000 0.324 50 M C 0.407 176.735 176.300 0.047 0.000 1.148 50 M CA -0.382 54.947 55.300 0.047 0.000 1.104 50 M CB 0.904 33.542 32.600 0.065 0.000 1.483 50 M HN 0.492 nan 8.290 nan 0.000 0.467 51 G N -0.253 108.575 108.800 0.047 0.000 2.606 51 G HA2 0.744 4.715 3.960 0.017 0.000 0.262 51 G HA3 0.744 4.715 3.960 0.017 0.000 0.262 51 G C -0.058 174.872 174.900 0.049 0.000 1.394 51 G CA -0.603 44.520 45.100 0.038 0.000 1.044 51 G HN 1.383 nan 8.290 nan 0.000 0.553 52 G N -1.173 107.643 108.800 0.026 0.000 2.728 52 G HA2 -0.156 3.814 3.960 0.017 0.000 0.294 52 G HA3 -0.156 3.814 3.960 0.017 0.000 0.294 52 G C 0.302 175.174 174.900 -0.046 0.000 1.342 52 G CA 0.392 45.500 45.100 0.014 0.000 0.866 52 G HN 0.541 nan 8.290 nan 0.000 0.534 53 D N -0.479 119.830 120.400 -0.151 0.000 2.265 53 D HA 0.001 4.651 4.640 0.017 0.000 0.208 53 D C 1.701 177.670 176.300 -0.551 0.000 0.977 53 D CA 1.476 55.238 54.000 -0.397 0.000 0.871 53 D CB -0.133 40.299 40.800 -0.614 0.000 0.925 53 D HN 0.311 nan 8.370 nan 0.000 0.485 54 F N -0.372 119.607 119.950 0.047 0.000 2.668 54 F HA 0.433 4.969 4.527 0.016 0.000 0.301 54 F C 1.860 177.655 175.800 -0.009 0.000 1.106 54 F CA -0.605 57.417 58.000 0.037 0.000 1.289 54 F CB -0.197 38.851 39.000 0.080 0.000 1.006 54 F HN -0.165 nan 8.300 nan 0.000 0.535 55 A N 0.683 123.556 122.820 0.089 0.000 1.884 55 A HA -0.226 4.105 4.320 0.017 0.000 0.219 55 A C 1.601 179.209 177.584 0.039 0.000 1.197 55 A CA 1.940 54.010 52.037 0.055 0.000 0.637 55 A CB -0.464 18.551 19.000 0.024 0.000 0.827 55 A HN 0.362 nan 8.150 nan 0.000 0.450 56 N N 0.221 118.940 118.700 0.031 0.000 2.610 56 N HA 0.073 4.823 4.740 0.017 0.000 0.309 56 N C -0.932 174.595 175.510 0.028 0.000 1.536 56 N CA -0.123 52.940 53.050 0.022 0.000 0.954 56 N CB 0.141 38.637 38.487 0.015 0.000 1.310 56 N HN 0.409 nan 8.380 nan 0.000 0.502 57 N N 1.639 120.359 118.700 0.033 0.000 2.437 57 N HA 0.239 4.989 4.740 0.017 0.000 0.259 57 N C -1.862 173.627 175.510 -0.034 0.000 0.983 57 N CA -1.614 51.455 53.050 0.031 0.000 0.937 57 N CB 2.247 40.796 38.487 0.103 0.000 1.122 57 N HN -0.071 nan 8.380 nan 0.000 0.499 58 P HA -0.074 nan 4.420 nan 0.000 0.215 58 P C 0.855 178.128 177.300 -0.046 0.000 1.153 58 P CA 1.084 64.174 63.100 -0.016 0.000 0.853 58 P CB 0.447 32.155 31.700 0.013 0.000 0.788 59 N N -0.266 118.407 118.700 -0.044 0.000 2.120 59 N HA -0.125 4.625 4.740 0.017 0.000 0.188 59 N C 1.758 177.048 175.510 -0.366 0.000 1.024 59 N CA 1.632 54.658 53.050 -0.040 0.000 0.852 59 N CB -0.970 37.607 38.487 0.149 0.000 1.003 59 N HN 0.085 nan 8.380 nan 0.000 0.424 60 A N 1.549 123.860 122.820 -0.848 0.000 1.902 60 A HA -0.150 4.180 4.320 0.017 0.000 0.217 60 A C 2.218 179.566 177.584 -0.393 0.000 1.181 60 A CA 1.137 52.401 52.037 -1.288 0.000 0.623 60 A CB -0.337 18.071 19.000 -0.987 0.000 0.818 60 A HN 0.154 nan 8.150 nan 0.000 0.443 61 Q N -0.204 119.473 119.800 -0.206 0.000 2.050 61 Q HA -0.214 4.137 4.340 0.017 0.000 0.202 61 Q C 2.194 178.175 176.000 -0.032 0.000 0.980 61 Q CA 1.947 57.705 55.803 -0.075 0.000 0.840 61 Q CB -0.537 28.174 28.738 -0.045 0.000 0.898 61 Q HN 0.840 nan 8.270 nan 0.000 0.424 62 Q N -0.567 119.223 119.800 -0.016 0.000 2.124 62 Q HA -0.139 4.212 4.340 0.017 0.000 0.202 62 Q C 1.878 177.904 176.000 0.044 0.000 0.977 62 Q CA 1.170 56.985 55.803 0.020 0.000 0.850 62 Q CB -0.255 28.511 28.738 0.047 0.000 0.901 62 Q HN 0.269 nan 8.270 nan 0.000 0.429 63 F N 1.145 121.069 119.950 -0.044 0.000 2.102 63 F HA -0.198 4.340 4.527 0.018 0.000 0.298 63 F C 1.816 177.611 175.800 -0.008 0.000 1.105 63 F CA 1.263 59.278 58.000 0.024 0.000 1.239 63 F CB -0.088 39.007 39.000 0.158 0.000 0.991 63 F HN -0.044 nan 8.300 nan 0.000 0.474 64 I N 0.205 120.772 120.570 -0.006 0.000 2.226 64 I HA -0.318 3.862 4.170 0.017 0.000 0.245 64 I C 2.067 178.108 176.117 -0.126 0.000 1.100 64 I CA 1.538 62.797 61.300 -0.068 0.000 1.374 64 I CB -0.665 37.352 38.000 0.028 0.000 1.057 64 I HN 0.088 nan 8.210 nan 0.000 0.413 65 D N 0.927 121.278 120.400 -0.082 0.000 2.104 65 D HA -0.235 4.415 4.640 0.017 0.000 0.194 65 D C 2.079 178.310 176.300 -0.114 0.000 0.994 65 D CA 1.328 55.286 54.000 -0.068 0.000 0.830 65 D CB -0.242 40.534 40.800 -0.039 0.000 0.959 65 D HN 0.304 nan 8.370 nan 0.000 0.452 66 K N -0.097 120.199 120.400 -0.174 0.000 2.057 66 K HA -0.126 4.204 4.320 0.017 0.000 0.207 66 K C 2.001 178.450 176.600 -0.252 0.000 1.049 66 K CA 1.007 57.171 56.287 -0.204 0.000 0.931 66 K CB 0.046 32.416 32.500 -0.216 0.000 0.714 66 K HN -0.049 nan 8.250 nan 0.000 0.440 67 M N 0.590 119.954 119.600 -0.393 0.000 2.132 67 M HA -0.118 4.372 4.480 0.017 0.000 0.263 67 M C 2.261 178.521 176.300 -0.066 0.000 1.065 67 M CA 1.092 56.178 55.300 -0.357 0.000 1.122 67 M CB -0.701 31.465 32.600 -0.723 0.000 1.365 67 M HN 0.033 nan 8.290 nan 0.000 0.411 68 V N 1.076 120.971 119.914 -0.032 0.000 2.270 68 V HA -0.251 3.879 4.120 0.017 0.000 0.245 68 V C 2.416 178.524 176.094 0.023 0.000 1.043 68 V CA 1.901 64.240 62.300 0.065 0.000 1.014 68 V CB -0.867 30.980 31.823 0.039 0.000 0.645 68 V HN 0.544 nan 8.190 nan 0.000 0.447 69 N N 0.443 119.120 118.700 -0.038 0.000 2.058 69 N HA -0.237 4.513 4.740 0.017 0.000 0.191 69 N C 2.024 177.473 175.510 -0.103 0.000 1.037 69 N CA 2.132 55.147 53.050 -0.058 0.000 0.848 69 N CB -0.060 38.386 38.487 -0.069 0.000 1.021 69 N HN 0.479 nan 8.380 nan 0.000 0.422 70 K N -0.899 119.383 120.400 -0.197 0.000 2.137 70 K HA -0.050 4.281 4.320 0.017 0.000 0.202 70 K C 0.854 177.132 176.600 -0.537 0.000 1.052 70 K CA 0.902 56.950 56.287 -0.399 0.000 0.961 70 K CB 0.086 32.258 32.500 -0.547 0.000 0.741 70 K HN 0.350 nan 8.250 nan 0.000 0.452 71 H N -1.541 117.562 119.070 0.056 0.000 2.784 71 H HA 0.202 4.769 4.556 0.018 0.000 0.273 71 H C 0.569 176.038 175.328 0.236 0.000 1.112 71 H CA 0.538 56.688 56.048 0.169 0.000 1.162 71 H CB 1.323 31.231 29.762 0.244 0.000 1.586 71 H HN 0.450 nan 8.280 nan 0.000 0.548 72 G N 1.430 110.358 108.800 0.214 0.000 2.198 72 G HA2 -0.297 3.673 3.960 0.017 0.000 0.260 72 G HA3 -0.297 3.673 3.960 0.017 0.000 0.260 72 G C -0.162 174.833 174.900 0.158 0.000 1.025 72 G CA -0.045 45.141 45.100 0.143 0.000 0.769 72 G HN 0.164 nan 8.290 nan 0.000 0.507 73 F N 0.350 120.317 119.950 0.028 0.000 2.406 73 F HA 0.471 5.008 4.527 0.016 0.000 0.327 73 F C 0.916 176.721 175.800 0.008 0.000 1.153 73 F CA -0.467 57.544 58.000 0.019 0.000 1.218 73 F CB 0.831 39.842 39.000 0.017 0.000 1.215 73 F HN 0.130 nan 8.300 nan 0.000 0.570 74 D N 0.947 121.428 120.400 0.134 0.000 2.274 74 D HA 0.204 4.854 4.640 0.017 0.000 0.239 74 D C 1.201 177.565 176.300 0.107 0.000 1.104 74 D CA -0.346 53.701 54.000 0.079 0.000 0.840 74 D CB 0.847 41.656 40.800 0.016 0.000 1.100 74 D HN 0.497 nan 8.370 nan 0.000 0.477 75 R N 2.670 123.220 120.500 0.083 0.000 2.113 75 R HA -0.283 4.067 4.340 0.017 0.000 0.244 75 R C 1.276 177.616 176.300 0.066 0.000 1.142 75 R CA 1.863 58.007 56.100 0.074 0.000 0.953 75 R CB 0.051 30.383 30.300 0.054 0.000 0.860 75 R HN 0.490 nan 8.270 nan 0.000 0.438 76 Q N 0.276 120.100 119.800 0.039 0.000 2.119 76 Q HA -0.119 4.231 4.340 0.017 0.000 0.201 76 Q C 2.137 178.163 176.000 0.043 0.000 0.972 76 Q CA 1.815 57.635 55.803 0.028 0.000 0.847 76 Q CB -0.015 28.717 28.738 -0.009 0.000 0.903 76 Q HN 0.507 nan 8.270 nan 0.000 0.433 77 Q N -0.553 119.276 119.800 0.048 0.000 2.084 77 Q HA -0.146 4.205 4.340 0.017 0.000 0.202 77 Q C 1.834 177.898 176.000 0.107 0.000 0.978 77 Q CA 1.019 56.857 55.803 0.059 0.000 0.844 77 Q CB -0.168 28.593 28.738 0.039 0.000 0.898 77 Q HN 0.251 nan 8.270 nan 0.000 0.426 78 L N 0.983 122.298 121.223 0.152 0.000 2.093 78 L HA -0.193 4.157 4.340 0.017 0.000 0.208 78 L C 2.011 178.971 176.870 0.149 0.000 1.085 78 L CA 1.784 56.740 54.840 0.194 0.000 0.755 78 L CB -0.393 41.799 42.059 0.223 0.000 0.904 78 L HN 0.190 nan 8.230 nan 0.000 0.435 79 Q N -0.846 119.021 119.800 0.112 0.000 2.170 79 Q HA -0.227 4.123 4.340 0.017 0.000 0.203 79 Q C 2.067 178.123 176.000 0.093 0.000 0.976 79 Q CA 1.731 57.591 55.803 0.095 0.000 0.858 79 Q CB -0.117 28.663 28.738 0.069 0.000 0.907 79 Q HN 0.616 nan 8.270 nan 0.000 0.433 80 E N 0.499 120.748 120.200 0.082 0.000 2.072 80 E HA -0.158 4.202 4.350 0.017 0.000 0.191 80 E C 1.928 178.581 176.600 0.088 0.000 0.985 80 E CA 0.798 57.241 56.400 0.072 0.000 0.801 80 E CB 0.012 29.745 29.700 0.054 0.000 0.750 80 E HN 0.338 nan 8.360 nan 0.000 0.452 81 I N 0.812 121.446 120.570 0.107 0.000 2.163 81 I HA -0.276 3.904 4.170 0.017 0.000 0.240 81 I C 2.222 178.421 176.117 0.138 0.000 1.081 81 I CA 1.030 62.402 61.300 0.120 0.000 1.353 81 I CB -0.142 37.945 38.000 0.145 0.000 1.054 81 I HN 0.113 nan 8.210 nan 0.000 0.407 82 L N 0.437 121.753 121.223 0.156 0.000 2.275 82 L HA -0.136 4.214 4.340 0.017 0.000 0.215 82 L C 2.634 179.632 176.870 0.213 0.000 1.119 82 L CA 1.188 56.137 54.840 0.183 0.000 0.790 82 L CB -0.624 41.542 42.059 0.178 0.000 0.919 82 L HN 0.370 nan 8.230 nan 0.000 0.443 83 S N -0.976 114.818 115.700 0.157 0.000 2.481 83 S HA -0.169 4.311 4.470 0.017 0.000 0.231 83 S C 1.683 176.360 174.600 0.128 0.000 0.996 83 S CA 0.589 58.872 58.200 0.138 0.000 0.942 83 S CB -0.138 63.117 63.200 0.091 0.000 0.768 83 S HN 0.539 nan 8.310 nan 0.000 0.520 84 Q N 0.717 120.594 119.800 0.127 0.000 2.384 84 Q HA 0.436 4.786 4.340 0.017 0.000 0.207 84 Q C 0.688 176.766 176.000 0.129 0.000 0.904 84 Q CA 0.225 56.090 55.803 0.103 0.000 0.933 84 Q CB 0.186 28.972 28.738 0.080 0.000 1.077 84 Q HN 0.685 nan 8.270 nan 0.000 0.522 85 A N 1.607 124.552 122.820 0.207 0.000 2.425 85 A HA 0.240 4.570 4.320 0.017 0.000 0.249 85 A C -0.317 177.467 177.584 0.334 0.000 1.084 85 A CA 0.028 52.228 52.037 0.272 0.000 0.781 85 A CB 0.355 19.535 19.000 0.300 0.000 1.019 85 A HN 0.059 nan 8.150 nan 0.000 0.490 86 K N 1.008 121.552 120.400 0.239 0.000 2.164 86 K HA 0.369 4.699 4.320 0.017 0.000 0.258 86 K C -0.124 176.532 176.600 0.094 0.000 0.951 86 K CA -0.601 55.736 56.287 0.082 0.000 0.844 86 K CB 1.921 34.434 32.500 0.023 0.000 1.099 86 K HN 0.700 nan 8.250 nan 0.000 0.435 87 R N 4.052 124.436 120.500 -0.194 0.000 2.220 87 R HA 0.195 4.545 4.340 0.017 0.000 0.340 87 R C -0.922 175.354 176.300 -0.041 0.000 1.076 87 R CA -0.317 55.703 56.100 -0.134 0.000 0.920 87 R CB 0.086 30.142 30.300 -0.407 0.000 1.062 87 R HN 0.521 nan 8.270 nan 0.000 0.469 88 L N 5.345 126.581 121.223 0.021 0.000 2.255 88 L HA 0.168 4.519 4.340 0.017 0.000 0.289 88 L C 0.809 177.687 176.870 0.014 0.000 1.046 88 L CA -0.663 54.187 54.840 0.017 0.000 0.816 88 L CB 1.504 43.583 42.059 0.033 0.000 1.197 88 L HN 0.601 nan 8.230 nan 0.000 0.427 89 D N 0.851 121.255 120.400 0.006 0.000 2.149 89 D HA -0.167 4.483 4.640 0.017 0.000 0.198 89 D C 2.087 178.382 176.300 -0.009 0.000 0.990 89 D CA 1.794 55.794 54.000 0.000 0.000 0.839 89 D CB 0.213 41.011 40.800 -0.003 0.000 0.948 89 D HN 0.679 nan 8.370 nan 0.000 0.460 90 S N 0.305 116.011 115.700 0.010 0.000 2.383 90 S HA -0.129 4.351 4.470 0.017 0.000 0.229 90 S C 2.276 176.837 174.600 -0.064 0.000 1.030 90 S CA 0.897 59.082 58.200 -0.026 0.000 1.002 90 S CB -0.729 62.503 63.200 0.053 0.000 0.829 90 S HN 0.091 nan 8.310 nan 0.000 0.467 91 V N 2.030 121.972 119.914 0.047 0.000 2.427 91 V HA -0.076 4.054 4.120 0.017 0.000 0.248 91 V C 2.498 178.492 176.094 -0.167 0.000 1.051 91 V CA 1.621 63.929 62.300 0.012 0.000 1.048 91 V CB -0.782 31.045 31.823 0.007 0.000 0.666 91 V HN 0.474 nan 8.190 nan 0.000 0.456 92 L N -0.752 120.389 121.223 -0.136 0.000 2.072 92 L HA -0.108 4.243 4.340 0.017 0.000 0.205 92 L C 2.770 179.584 176.870 -0.094 0.000 1.079 92 L CA 1.459 56.207 54.840 -0.153 0.000 0.752 92 L CB -0.592 41.462 42.059 -0.009 0.000 0.906 92 L HN 0.220 nan 8.230 nan 0.000 0.436 93 R N 0.168 120.624 120.500 -0.073 0.000 2.073 93 R HA -0.127 4.223 4.340 0.017 0.000 0.234 93 R C 2.305 178.546 176.300 -0.098 0.000 1.134 93 R CA 1.197 57.260 56.100 -0.062 0.000 0.952 93 R CB -0.505 29.753 30.300 -0.069 0.000 0.850 93 R HN 0.295 nan 8.270 nan 0.000 0.433 94 L N 0.042 121.163 121.223 -0.170 0.000 2.083 94 L HA -0.156 4.194 4.340 0.017 0.000 0.209 94 L C 2.513 179.300 176.870 -0.139 0.000 1.083 94 L CA 0.839 55.562 54.840 -0.196 0.000 0.752 94 L CB -0.211 41.647 42.059 -0.336 0.000 0.899 94 L HN 0.190 nan 8.230 nan 0.000 0.433 95 M N -0.423 119.070 119.600 -0.178 0.000 2.319 95 M HA -0.126 4.364 4.480 0.017 0.000 0.265 95 M C 1.188 177.485 176.300 -0.004 0.000 1.068 95 M CA 1.490 56.684 55.300 -0.177 0.000 1.118 95 M CB -0.344 31.946 32.600 -0.517 0.000 1.395 95 M HN 0.005 nan 8.290 nan 0.000 0.435 96 D N 1.081 121.501 120.400 0.034 0.000 2.358 96 D HA 0.038 4.688 4.640 0.017 0.000 0.241 96 D C -0.206 176.125 176.300 0.051 0.000 1.094 96 D CA 0.220 54.287 54.000 0.112 0.000 0.907 96 D CB -0.562 40.299 40.800 0.102 0.000 0.893 96 D HN 0.538 nan 8.370 nan 0.000 0.528 110 P HA 0.236 nan 4.420 nan 0.000 0.271 110 P C -0.160 177.093 177.300 -0.080 0.000 1.220 110 P CA -0.319 62.623 63.100 -0.263 0.000 0.768 110 P CB 1.285 32.602 31.700 -0.639 0.000 0.848 111 N N 0.718 119.414 118.700 -0.007 0.000 2.194 111 N HA 0.247 4.997 4.740 0.017 0.000 0.231 111 N C 0.916 176.444 175.510 0.031 0.000 1.247 111 N CA 0.052 53.114 53.050 0.020 0.000 0.884 111 N CB 0.099 38.616 38.487 0.050 0.000 1.146 111 N HN 0.607 nan 8.380 nan 0.000 0.516 112 G N -0.502 108.318 108.800 0.033 0.000 2.149 112 G HA2 -0.245 3.726 3.960 0.017 0.000 0.235 112 G HA3 -0.245 3.726 3.960 0.017 0.000 0.235 112 G C 1.063 176.023 174.900 0.099 0.000 1.018 112 G CA 0.283 45.415 45.100 0.053 0.000 0.728 112 G HN 0.737 nan 8.290 nan 0.000 0.508 113 A N 0.110 123.032 122.820 0.171 0.000 1.892 113 A HA -0.072 4.258 4.320 0.017 0.000 0.218 113 A C 2.095 179.826 177.584 0.245 0.000 1.188 113 A CA 2.225 54.409 52.037 0.245 0.000 0.631 113 A CB -0.813 18.393 19.000 0.344 0.000 0.822 113 A HN 1.356 nan 8.150 nan 0.000 0.447 114 W N 0.715 122.040 121.300 0.041 0.000 2.381 114 W HA -0.156 4.516 4.660 0.020 0.000 0.301 114 W C 1.569 178.065 176.519 -0.038 0.000 1.205 114 W CA 1.475 58.719 57.345 -0.169 0.000 1.285 114 W CB -0.256 29.178 29.460 -0.045 0.000 1.133 114 W HN 0.304 nan 8.180 nan 0.000 0.521 115 L N 0.815 121.902 121.223 -0.227 0.000 2.042 115 L HA -0.239 4.111 4.340 0.017 0.000 0.210 115 L C 2.825 179.522 176.870 -0.288 0.000 1.076 115 L CA 1.553 56.192 54.840 -0.335 0.000 0.749 115 L CB -0.937 41.049 42.059 -0.121 0.000 0.893 115 L HN -0.045 nan 8.230 nan 0.000 0.432 116 R N -1.189 119.226 120.500 -0.142 0.000 2.092 116 R HA -0.182 4.168 4.340 0.017 0.000 0.231 116 R C 2.292 178.510 176.300 -0.137 0.000 1.119 116 R CA 1.488 57.525 56.100 -0.106 0.000 0.970 116 R CB -0.446 29.845 30.300 -0.015 0.000 0.864 116 R HN 0.280 nan 8.270 nan 0.000 0.440 117 Y N 1.562 121.725 120.300 -0.228 0.000 2.163 117 Y HA -0.167 4.396 4.550 0.022 0.000 0.288 117 Y C 2.632 178.369 175.900 -0.271 0.000 1.136 117 Y CA 1.440 59.443 58.100 -0.162 0.000 1.147 117 Y CB -0.072 38.344 38.460 -0.074 0.000 0.987 117 Y HN -0.142 nan 8.280 nan 0.000 0.509 118 R N 1.213 121.399 120.500 -0.524 0.000 2.083 118 R HA -0.210 4.141 4.340 0.017 0.000 0.237 118 R C 2.168 178.269 176.300 -0.333 0.000 1.137 118 R CA 2.256 57.971 56.100 -0.642 0.000 0.951 118 R CB -0.337 29.208 30.300 -1.259 0.000 0.851 118 R HN 0.487 nan 8.270 nan 0.000 0.434 119 K N 0.097 120.296 120.400 -0.335 0.000 2.515 119 K HA -0.107 4.223 4.320 0.017 0.000 0.196 119 K C 1.498 177.921 176.600 -0.296 0.000 1.038 119 K CA 1.199 57.338 56.287 -0.247 0.000 0.967 119 K CB 0.061 32.442 32.500 -0.199 0.000 0.780 119 K HN 0.114 nan 8.250 nan 0.000 0.483 120 K N -0.266 119.858 120.400 -0.460 0.000 2.228 120 K HA -0.000 4.330 4.320 0.017 0.000 0.202 120 K C 0.735 176.796 176.600 -0.899 0.000 1.051 120 K CA 1.007 56.850 56.287 -0.740 0.000 0.960 120 K CB 0.073 31.893 32.500 -1.133 0.000 0.743 120 K HN 0.182 nan 8.250 nan 0.000 0.458 121 F N -0.459 119.354 119.950 -0.228 0.000 2.619 121 F HA 0.256 4.794 4.527 0.017 0.000 0.281 121 F C 0.700 176.448 175.800 -0.085 0.000 1.065 121 F CA -0.317 57.585 58.000 -0.163 0.000 1.304 121 F CB 0.494 39.386 39.000 -0.180 0.000 1.059 121 F HN -0.241 nan 8.300 nan 0.000 0.648 122 I N 2.343 122.952 120.570 0.065 0.000 2.268 122 I HA 0.234 4.414 4.170 0.017 0.000 0.290 122 I C -0.095 176.021 176.117 -0.001 0.000 1.125 122 I CA -0.186 61.142 61.300 0.048 0.000 1.236 122 I CB -0.269 37.751 38.000 0.034 0.000 1.469 122 I HN 0.067 nan 8.210 nan 0.000 0.512 123 T N 1.461 116.027 114.554 0.020 0.000 2.901 123 T HA 0.457 4.817 4.350 0.017 0.000 0.293 123 T C -2.250 172.465 174.700 0.024 0.000 1.084 123 T CA -1.998 60.102 62.100 -0.001 0.000 1.008 123 T CB 2.261 71.118 68.868 -0.019 0.000 1.170 123 T HN -0.023 nan 8.240 nan 0.000 0.509 124 P HA -0.075 nan 4.420 nan 0.000 0.216 124 P C 1.020 178.334 177.300 0.023 0.000 1.153 124 P CA 1.178 64.284 63.100 0.011 0.000 0.858 124 P CB -0.005 31.695 31.700 -0.001 0.000 0.789 125 D N -1.541 118.876 120.400 0.028 0.000 2.117 125 D HA -0.171 4.479 4.640 0.017 0.000 0.197 125 D C 1.820 178.175 176.300 0.091 0.000 0.987 125 D CA 1.208 55.235 54.000 0.045 0.000 0.829 125 D CB -0.434 40.389 40.800 0.038 0.000 0.961 125 D HN -0.074 nan 8.370 nan 0.000 0.460 126 N N -0.490 118.290 118.700 0.134 0.000 2.106 126 N HA -0.100 4.650 4.740 0.017 0.000 0.188 126 N C 1.910 177.565 175.510 0.241 0.000 1.029 126 N CA 0.703 53.925 53.050 0.286 0.000 0.848 126 N CB -0.379 38.275 38.487 0.278 0.000 1.007 126 N HN 0.113 nan 8.380 nan 0.000 0.423 127 V N 1.417 121.413 119.914 0.136 0.000 2.343 127 V HA -0.236 3.895 4.120 0.017 0.000 0.247 127 V C 2.228 178.305 176.094 -0.029 0.000 1.051 127 V CA 1.586 63.929 62.300 0.070 0.000 1.036 127 V CB -0.550 31.304 31.823 0.050 0.000 0.654 127 V HN 0.335 nan 8.190 nan 0.000 0.451 128 Q N -0.128 119.658 119.800 -0.023 0.000 2.084 128 Q HA -0.180 4.170 4.340 0.017 0.000 0.202 128 Q C 2.206 178.141 176.000 -0.107 0.000 0.978 128 Q CA 1.665 57.436 55.803 -0.054 0.000 0.844 128 Q CB -0.236 28.488 28.738 -0.024 0.000 0.898 128 Q HN 0.595 nan 8.270 nan 0.000 0.426 129 N N -0.171 118.461 118.700 -0.113 0.000 2.244 129 N HA -0.083 4.667 4.740 0.017 0.000 0.183 129 N C 1.671 176.801 175.510 -0.634 0.000 1.016 129 N CA 1.251 54.187 53.050 -0.190 0.000 0.866 129 N CB -0.439 38.065 38.487 0.028 0.000 0.980 129 N HN 0.334 nan 8.380 nan 0.000 0.430 130 G N 0.483 108.724 108.800 -0.932 0.000 2.408 130 G HA2 -0.148 3.822 3.960 0.017 0.000 0.217 130 G HA3 -0.148 3.822 3.960 0.017 0.000 0.217 130 G C 1.682 176.347 174.900 -0.392 0.000 1.150 130 G CA 0.565 44.926 45.100 -1.232 0.000 0.776 130 G HN 0.176 nan 8.290 nan 0.000 0.542 131 V N 0.575 120.363 119.914 -0.210 0.000 2.343 131 V HA -0.168 3.962 4.120 0.017 0.000 0.247 131 V C 3.025 179.073 176.094 -0.076 0.000 1.051 131 V CA 1.464 63.697 62.300 -0.111 0.000 1.036 131 V CB -0.367 31.377 31.823 -0.131 0.000 0.654 131 V HN 0.243 nan 8.190 nan 0.000 0.451 132 V N -0.547 119.305 119.914 -0.104 0.000 2.343 132 V HA -0.284 3.847 4.120 0.017 0.000 0.247 132 V C 2.142 178.229 176.094 -0.011 0.000 1.051 132 V CA 2.532 64.795 62.300 -0.060 0.000 1.036 132 V CB -0.729 31.066 31.823 -0.045 0.000 0.654 132 V HN 0.591 nan 8.190 nan 0.000 0.451 133 F N -0.347 119.489 119.950 -0.190 0.000 2.113 133 F HA -0.206 4.329 4.527 0.014 0.000 0.297 133 F C 2.208 178.074 175.800 0.109 0.000 1.103 133 F CA 1.954 59.921 58.000 -0.055 0.000 1.248 133 F CB -0.382 38.418 39.000 -0.333 0.000 0.999 133 F HN 0.264 nan 8.300 nan 0.000 0.475 134 W N 2.070 123.387 121.300 0.028 0.000 2.335 134 W HA -0.248 4.420 4.660 0.013 0.000 0.311 134 W C 2.076 178.531 176.519 -0.107 0.000 1.213 134 W CA 2.011 59.353 57.345 -0.004 0.000 1.274 134 W CB -1.180 28.281 29.460 0.002 0.000 1.148 134 W HN 0.081 nan 8.180 nan 0.000 0.498 135 N N 0.223 119.019 118.700 0.159 0.000 2.120 135 N HA -0.217 4.533 4.740 0.017 0.000 0.188 135 N C 1.763 177.213 175.510 -0.101 0.000 1.024 135 N CA 1.846 54.902 53.050 0.010 0.000 0.852 135 N CB -1.029 37.415 38.487 -0.071 0.000 1.003 135 N HN 0.430 nan 8.380 nan 0.000 0.424 136 Q N -0.556 119.096 119.800 -0.247 0.000 2.124 136 Q HA -0.109 4.241 4.340 0.017 0.000 0.202 136 Q C 0.222 175.766 176.000 -0.761 0.000 0.977 136 Q CA 1.295 56.773 55.803 -0.542 0.000 0.850 136 Q CB 0.061 28.361 28.738 -0.730 0.000 0.901 136 Q HN 0.431 nan 8.270 nan 0.000 0.429 137 Y N -0.160 119.977 120.300 -0.271 0.000 2.751 137 Y HA 0.211 4.769 4.550 0.013 0.000 0.289 137 Y C 1.152 176.979 175.900 -0.122 0.000 1.110 137 Y CA -0.327 57.608 58.100 -0.275 0.000 1.251 137 Y CB 0.171 38.290 38.460 -0.568 0.000 1.178 137 Y HN 0.224 nan 8.280 nan 0.000 0.540 138 E N 0.997 121.232 120.200 0.059 0.000 2.085 138 E HA -0.283 4.077 4.350 0.017 0.000 0.194 138 E C 1.594 178.275 176.600 0.136 0.000 0.994 138 E CA 1.902 58.399 56.400 0.162 0.000 0.801 138 E CB 0.149 29.967 29.700 0.196 0.000 0.743 138 E HN 0.600 nan 8.360 nan 0.000 0.453 139 D N -0.336 120.121 120.400 0.095 0.000 2.097 139 D HA -0.153 4.497 4.640 0.017 0.000 0.195 139 D C 1.868 178.244 176.300 0.128 0.000 0.989 139 D CA 1.772 55.830 54.000 0.096 0.000 0.827 139 D CB -0.164 40.667 40.800 0.053 0.000 0.966 139 D HN 0.261 nan 8.370 nan 0.000 0.456 140 A N 0.083 122.988 122.820 0.143 0.000 1.902 140 A HA -0.090 4.240 4.320 0.017 0.000 0.217 140 A C 2.414 180.160 177.584 0.271 0.000 1.181 140 A CA 1.148 53.326 52.037 0.236 0.000 0.623 140 A CB -0.892 18.239 19.000 0.219 0.000 0.818 140 A HN 0.386 nan 8.150 nan 0.000 0.443 141 L N -0.280 121.019 121.223 0.126 0.000 2.046 141 L HA -0.206 4.144 4.340 0.017 0.000 0.208 141 L C 2.302 179.258 176.870 0.143 0.000 1.077 141 L CA 1.275 56.129 54.840 0.024 0.000 0.747 141 L CB -0.600 41.355 42.059 -0.174 0.000 0.896 141 L HN 0.372 nan 8.230 nan 0.000 0.432 142 N N -0.054 118.780 118.700 0.224 0.000 2.188 142 N HA -0.178 4.572 4.740 0.017 0.000 0.184 142 N C 1.908 177.610 175.510 0.319 0.000 1.018 142 N CA 1.029 54.282 53.050 0.338 0.000 0.858 142 N CB -0.246 38.410 38.487 0.282 0.000 0.989 142 N HN 0.249 nan 8.380 nan 0.000 0.426 143 R N 0.726 121.395 120.500 0.281 0.000 2.092 143 R HA 0.032 4.382 4.340 0.017 0.000 0.231 143 R C 1.982 178.571 176.300 0.482 0.000 1.119 143 R CA 1.273 57.551 56.100 0.297 0.000 0.970 143 R CB -0.135 30.278 30.300 0.188 0.000 0.864 143 R HN 0.177 nan 8.270 nan 0.000 0.440 144 A N -0.202 122.929 122.820 0.517 0.000 1.969 144 A HA -0.176 4.154 4.320 0.017 0.000 0.218 144 A C 1.769 179.563 177.584 0.350 0.000 1.169 144 A CA 1.005 53.254 52.037 0.353 0.000 0.635 144 A CB -0.824 18.176 19.000 -0.001 0.000 0.810 144 A HN 0.619 nan 8.150 nan 0.000 0.445 145 W N 0.913 122.271 121.300 0.097 0.000 2.355 145 W HA -0.151 4.521 4.660 0.019 0.000 0.309 145 W C 2.222 178.799 176.519 0.096 0.000 1.206 145 W CA 1.734 59.125 57.345 0.075 0.000 1.284 145 W CB -0.782 28.715 29.460 0.063 0.000 1.145 145 W HN 0.514 nan 8.180 nan 0.000 0.502 146 Q N -0.802 119.135 119.800 0.229 0.000 2.079 146 Q HA -0.162 4.188 4.340 0.017 0.000 0.200 146 Q C 2.134 178.159 176.000 0.042 0.000 0.974 146 Q CA 2.130 57.964 55.803 0.052 0.000 0.840 146 Q CB -0.545 28.214 28.738 0.035 0.000 0.898 146 Q HN 0.086 nan 8.270 nan 0.000 0.430 147 V N -0.726 119.214 119.914 0.044 0.000 2.407 147 V HA -0.188 3.943 4.120 0.017 0.000 0.245 147 V C 1.159 177.071 176.094 -0.303 0.000 1.041 147 V CA 1.610 63.803 62.300 -0.179 0.000 1.040 147 V CB -0.299 31.354 31.823 -0.283 0.000 0.671 147 V HN 0.349 nan 8.190 nan 0.000 0.455 148 Y N -0.111 120.283 120.300 0.157 0.000 2.442 148 Y HA 0.496 5.056 4.550 0.017 0.000 0.250 148 Y C 1.949 177.973 175.900 0.207 0.000 1.113 148 Y CA 0.302 58.490 58.100 0.146 0.000 1.273 148 Y CB 0.218 38.724 38.460 0.076 0.000 1.138 148 Y HN 0.285 nan 8.280 nan 0.000 0.522 149 G N 0.557 109.581 108.800 0.374 0.000 2.148 149 G HA2 -0.262 3.708 3.960 0.017 0.000 0.254 149 G HA3 -0.262 3.708 3.960 0.017 0.000 0.254 149 G C -0.271 174.940 174.900 0.518 0.000 0.981 149 G CA 0.295 45.670 45.100 0.458 0.000 0.670 149 G HN 0.128 nan 8.290 nan 0.000 0.528 150 V N 2.874 122.926 119.914 0.229 0.000 2.370 150 V HA 0.482 4.612 4.120 0.017 0.000 0.279 150 V C -1.235 174.645 176.094 -0.356 0.000 1.029 150 V CA -1.571 60.533 62.300 -0.327 0.000 0.870 150 V CB 1.642 33.129 31.823 -0.559 0.000 0.984 150 V HN 0.231 nan 8.190 nan 0.000 0.451 151 P HA 0.216 nan 4.420 nan 0.000 0.275 151 P C -2.400 174.399 177.300 -0.835 0.000 1.228 151 P CA -1.704 60.806 63.100 -0.984 0.000 0.786 151 P CB 0.930 32.261 31.700 -0.614 0.000 0.927 152 P HA -0.223 nan 4.420 nan 0.000 0.217 152 P C 1.575 178.290 177.300 -0.975 0.000 1.151 152 P CA 1.864 64.382 63.100 -0.970 0.000 0.849 152 P CB -0.225 30.754 31.700 -1.202 0.000 0.787 153 E N -0.719 119.056 120.200 -0.708 0.000 2.153 153 E HA -0.155 4.205 4.350 0.017 0.000 0.194 153 E C 1.723 178.160 176.600 -0.273 0.000 0.988 153 E CA 1.070 57.278 56.400 -0.320 0.000 0.811 153 E CB -0.804 28.924 29.700 0.045 0.000 0.746 153 E HN 0.140 nan 8.360 nan 0.000 0.466 154 I N 1.476 121.796 120.570 -0.416 0.000 2.233 154 I HA -0.179 4.002 4.170 0.017 0.000 0.243 154 I C 2.515 178.250 176.117 -0.638 0.000 1.093 154 I CA 0.752 61.724 61.300 -0.546 0.000 1.380 154 I CB -0.754 36.691 38.000 -0.925 0.000 1.067 154 I HN 0.189 nan 8.210 nan 0.000 0.413 155 I N 0.521 120.703 120.570 -0.647 0.000 2.252 155 I HA -0.176 4.005 4.170 0.017 0.000 0.245 155 I C 2.746 178.669 176.117 -0.324 0.000 1.102 155 I CA 1.138 62.123 61.300 -0.525 0.000 1.385 155 I CB -1.299 36.436 38.000 -0.441 0.000 1.064 155 I HN 0.020 nan 8.210 nan 0.000 0.414 156 V N 1.426 121.191 119.914 -0.248 0.000 2.407 156 V HA -0.173 3.957 4.120 0.017 0.000 0.248 156 V C 2.697 178.832 176.094 0.069 0.000 1.055 156 V CA 1.990 64.316 62.300 0.042 0.000 1.049 156 V CB -1.383 30.462 31.823 0.036 0.000 0.662 156 V HN 0.506 nan 8.190 nan 0.000 0.455 157 G N -0.057 108.683 108.800 -0.099 0.000 2.418 157 G HA2 -0.183 3.787 3.960 0.017 0.000 0.217 157 G HA3 -0.183 3.787 3.960 0.017 0.000 0.217 157 G C 1.508 176.198 174.900 -0.349 0.000 1.158 157 G CA 0.761 45.771 45.100 -0.150 0.000 0.771 157 G HN 0.359 nan 8.290 nan 0.000 0.545 158 I N 1.048 121.367 120.570 -0.419 0.000 2.142 158 I HA -0.100 4.081 4.170 0.017 0.000 0.240 158 I C 2.810 178.641 176.117 -0.477 0.000 1.078 158 I CA 1.140 62.138 61.300 -0.503 0.000 1.343 158 I CB -0.812 36.819 38.000 -0.616 0.000 1.046 158 I HN 0.170 nan 8.210 nan 0.000 0.405 159 I N 0.566 120.859 120.570 -0.462 0.000 2.493 159 I HA -0.172 4.008 4.170 0.017 0.000 0.254 159 I C 2.582 178.118 176.117 -0.969 0.000 1.160 159 I CA 1.209 62.190 61.300 -0.530 0.000 1.445 159 I CB -0.684 37.062 38.000 -0.424 0.000 1.086 159 I HN 0.220 nan 8.210 nan 0.000 0.433 160 G N 0.443 108.504 108.800 -1.231 0.000 2.394 160 G HA2 -0.142 3.828 3.960 0.017 0.000 0.214 160 G HA3 -0.142 3.828 3.960 0.017 0.000 0.214 160 G C 1.690 176.011 174.900 -0.966 0.000 1.176 160 G CA 0.560 44.491 45.100 -1.949 0.000 0.786 160 G HN 0.209 nan 8.290 nan 0.000 0.533 161 V N 0.753 120.275 119.914 -0.652 0.000 2.427 161 V HA -0.105 4.026 4.120 0.017 0.000 0.248 161 V C 2.826 178.746 176.094 -0.291 0.000 1.051 161 V CA 1.849 63.817 62.300 -0.553 0.000 1.048 161 V CB -0.205 31.101 31.823 -0.863 0.000 0.666 161 V HN 0.291 nan 8.190 nan 0.000 0.456 162 E N 0.618 120.648 120.200 -0.282 0.000 2.047 162 E HA -0.121 4.239 4.350 0.017 0.000 0.191 162 E C 2.054 178.571 176.600 -0.137 0.000 0.987 162 E CA 2.046 58.373 56.400 -0.122 0.000 0.799 162 E CB -0.241 29.413 29.700 -0.077 0.000 0.752 162 E HN 0.771 nan 8.360 nan 0.000 0.449 163 T N -3.603 110.797 114.554 -0.258 0.000 3.262 163 T HA 0.292 4.652 4.350 0.017 0.000 0.300 163 T C 0.256 174.800 174.700 -0.259 0.000 0.959 163 T CA -0.432 61.537 62.100 -0.218 0.000 0.936 163 T CB 0.283 69.017 68.868 -0.224 0.000 1.169 163 T HN 0.037 nan 8.240 nan 0.000 0.532 164 R N 1.472 121.705 120.500 -0.444 0.000 3.333 164 R HA -0.141 4.209 4.340 0.017 0.000 0.256 164 R C -0.636 175.584 176.300 -0.133 0.000 1.010 164 R CA 0.656 56.492 56.100 -0.440 0.000 0.680 164 R CB -2.331 27.911 30.300 -0.097 0.000 1.102 164 R HN 0.664 nan 8.270 nan 0.000 0.440 165 W N -1.572 119.640 121.300 -0.148 0.000 5.563 165 W HA -0.239 4.422 4.660 0.002 0.000 0.396 165 W C 1.076 177.633 176.519 0.063 0.000 1.519 165 W CA 1.286 58.540 57.345 -0.152 0.000 0.953 165 W CB -2.324 26.989 29.460 -0.245 0.000 2.691 165 W HN 0.951 nan 8.180 nan 0.000 1.444 166 G N -1.132 107.596 108.800 -0.119 0.000 2.176 166 G HA2 -0.387 3.583 3.960 0.017 0.000 0.253 166 G HA3 -0.387 3.583 3.960 0.017 0.000 0.253 166 G C 1.233 176.037 174.900 -0.160 0.000 0.979 166 G CA 0.613 45.432 45.100 -0.468 0.000 0.641 166 G HN 0.427 nan 8.290 nan 0.000 0.530 167 R N -0.756 119.725 120.500 -0.031 0.000 2.161 167 R HA 0.284 4.634 4.340 0.017 0.000 0.213 167 R C 0.524 176.812 176.300 -0.021 0.000 1.055 167 R CA 1.373 57.481 56.100 0.013 0.000 0.996 167 R CB 0.392 30.732 30.300 0.067 0.000 0.901 167 R HN 0.375 nan 8.270 nan 0.000 0.456 168 V N 1.381 121.261 119.914 -0.056 0.000 2.380 168 V HA 0.207 4.337 4.120 0.017 0.000 0.268 168 V C 0.193 176.249 176.094 -0.063 0.000 1.008 168 V CA -0.141 62.133 62.300 -0.043 0.000 0.823 168 V CB 1.363 33.167 31.823 -0.032 0.000 1.053 168 V HN 0.216 nan 8.190 nan 0.000 0.446 169 M N 1.884 121.454 119.600 -0.050 0.000 2.371 169 M HA 0.461 4.951 4.480 0.017 0.000 0.246 169 M C 0.924 177.228 176.300 0.007 0.000 1.103 169 M CA 0.485 55.760 55.300 -0.041 0.000 1.010 169 M CB 0.963 33.547 32.600 -0.026 0.000 1.457 169 M HN 0.802 nan 8.290 nan 0.000 0.486 170 G N 1.365 110.163 108.800 -0.004 0.000 2.674 170 G HA2 -0.123 3.848 3.960 0.017 0.000 0.686 170 G HA3 -0.123 3.848 3.960 0.017 0.000 0.686 170 G C -0.437 174.434 174.900 -0.049 0.000 1.195 170 G CA -0.855 44.226 45.100 -0.032 0.000 0.776 170 G HN 0.377 nan 8.290 nan 0.000 0.654 171 K N -0.180 120.149 120.400 -0.119 0.000 2.402 171 K HA 0.227 4.557 4.320 0.017 0.000 0.204 171 K C 0.586 177.075 176.600 -0.185 0.000 1.056 171 K CA 0.177 56.394 56.287 -0.116 0.000 1.069 171 K CB 1.054 33.502 32.500 -0.086 0.000 0.888 171 K HN 0.501 nan 8.250 nan 0.000 0.546 172 T N 1.976 116.354 114.554 -0.292 0.000 2.799 172 T HA 0.255 4.616 4.350 0.017 0.000 0.286 172 T C 0.012 174.582 174.700 -0.216 0.000 0.973 172 T CA -0.602 61.294 62.100 -0.339 0.000 1.035 172 T CB 1.092 69.588 68.868 -0.620 0.000 0.932 172 T HN 0.063 nan 8.240 nan 0.000 0.469 173 R N 2.938 123.340 120.500 -0.163 0.000 2.484 173 R HA 0.076 4.426 4.340 0.017 0.000 0.293 173 R C 1.253 177.440 176.300 -0.188 0.000 1.023 173 R CA -0.468 55.558 56.100 -0.122 0.000 1.037 173 R CB 0.274 30.530 30.300 -0.073 0.000 0.951 173 R HN 0.544 nan 8.270 nan 0.000 0.418 174 I N 3.226 123.658 120.570 -0.231 0.000 2.194 174 I HA -0.306 3.874 4.170 0.017 0.000 0.246 174 I C 2.239 178.020 176.117 -0.559 0.000 1.093 174 I CA 1.311 62.336 61.300 -0.459 0.000 1.355 174 I CB -0.867 36.695 38.000 -0.730 0.000 1.046 174 I HN 0.622 nan 8.210 nan 0.000 0.413 175 L N 1.250 122.234 121.223 -0.399 0.000 2.042 175 L HA -0.233 4.117 4.340 0.017 0.000 0.210 175 L C 2.105 178.866 176.870 -0.183 0.000 1.076 175 L CA 2.011 56.728 54.840 -0.206 0.000 0.749 175 L CB -0.732 41.358 42.059 0.053 0.000 0.893 175 L HN 0.182 nan 8.230 nan 0.000 0.432 176 D N -0.157 120.170 120.400 -0.123 0.000 2.097 176 D HA -0.159 4.491 4.640 0.017 0.000 0.195 176 D C 2.206 178.429 176.300 -0.129 0.000 0.989 176 D CA 1.595 55.561 54.000 -0.056 0.000 0.827 176 D CB -0.371 40.407 40.800 -0.037 0.000 0.966 176 D HN 0.499 nan 8.370 nan 0.000 0.456 177 A N 0.872 123.566 122.820 -0.209 0.000 1.877 177 A HA -0.126 4.204 4.320 0.017 0.000 0.216 177 A C 2.426 179.801 177.584 -0.349 0.000 1.186 177 A CA 1.039 52.925 52.037 -0.252 0.000 0.620 177 A CB -0.826 18.017 19.000 -0.261 0.000 0.822 177 A HN 0.199 nan 8.150 nan 0.000 0.443 178 L N -1.046 119.950 121.223 -0.379 0.000 2.109 178 L HA -0.128 4.222 4.340 0.017 0.000 0.207 178 L C 3.056 179.574 176.870 -0.588 0.000 1.086 178 L CA 0.911 55.500 54.840 -0.419 0.000 0.760 178 L CB -0.556 41.282 42.059 -0.368 0.000 0.910 178 L HN 0.448 nan 8.230 nan 0.000 0.437 179 A N -0.338 122.107 122.820 -0.625 0.000 1.898 179 A HA -0.160 4.170 4.320 0.017 0.000 0.216 179 A C 2.364 179.431 177.584 -0.861 0.000 1.181 179 A CA 2.104 53.497 52.037 -1.073 0.000 0.620 179 A CB -0.798 17.677 19.000 -0.876 0.000 0.819 179 A HN 0.328 nan 8.150 nan 0.000 0.442 180 T N 0.485 114.874 114.554 -0.275 0.000 2.708 180 T HA -0.089 4.271 4.350 0.017 0.000 0.266 180 T C 1.721 176.346 174.700 -0.126 0.000 1.037 180 T CA 1.582 63.698 62.100 0.026 0.000 1.146 180 T CB -0.343 68.541 68.868 0.027 0.000 0.865 180 T HN 0.360 nan 8.240 nan 0.000 0.435 181 L N 0.501 121.519 121.223 -0.340 0.000 2.313 181 L HA 0.038 4.388 4.340 0.017 0.000 0.214 181 L C 2.634 179.429 176.870 -0.126 0.000 1.119 181 L CA 0.620 55.244 54.840 -0.361 0.000 0.809 181 L CB -0.226 41.254 42.059 -0.965 0.000 0.933 181 L HN 0.200 nan 8.230 nan 0.000 0.449 182 S N -0.679 114.806 115.700 -0.359 0.000 2.406 182 S HA 0.057 4.537 4.470 0.017 0.000 0.224 182 S C 1.340 175.867 174.600 -0.122 0.000 1.030 182 S CA 0.773 58.748 58.200 -0.375 0.000 0.958 182 S CB 0.034 62.636 63.200 -0.997 0.000 0.811 182 S HN 0.283 nan 8.310 nan 0.000 0.489 183 F N 0.907 120.818 119.950 -0.066 0.000 2.720 183 F HA 0.399 4.936 4.527 0.018 0.000 0.301 183 F C 0.710 176.596 175.800 0.143 0.000 1.103 183 F CA -0.502 57.507 58.000 0.015 0.000 1.291 183 F CB -0.515 38.436 39.000 -0.082 0.000 1.086 183 F HN 0.051 nan 8.300 nan 0.000 0.592 184 N N -1.332 117.556 118.700 0.315 0.000 2.451 184 N HA 0.078 4.828 4.740 0.017 0.000 0.271 184 N C -1.159 174.519 175.510 0.281 0.000 1.410 184 N CA 0.071 53.285 53.050 0.273 0.000 0.884 184 N CB 0.564 39.215 38.487 0.274 0.000 1.332 184 N HN 0.056 nan 8.380 nan 0.000 0.498 185 Y N -0.151 120.197 120.300 0.080 0.000 2.520 185 Y HA 0.353 4.914 4.550 0.019 0.000 0.339 185 Y C -2.353 173.599 175.900 0.087 0.000 1.113 185 Y CA -2.015 56.122 58.100 0.061 0.000 1.255 185 Y CB 1.278 39.750 38.460 0.020 0.000 1.099 185 Y HN 0.006 nan 8.280 nan 0.000 0.628 186 P HA -0.246 nan 4.420 nan 0.000 0.216 186 P C 1.650 178.890 177.300 -0.100 0.000 1.154 186 P CA 1.850 64.916 63.100 -0.057 0.000 0.865 186 P CB 0.240 31.901 31.700 -0.065 0.000 0.789 187 R N -0.157 120.160 120.500 -0.305 0.000 2.103 187 R HA -0.122 4.228 4.340 0.017 0.000 0.242 187 R C 1.310 177.611 176.300 0.002 0.000 1.142 187 R CA 1.599 57.573 56.100 -0.210 0.000 0.960 187 R CB -0.048 30.038 30.300 -0.357 0.000 0.858 187 R HN 0.142 nan 8.270 nan 0.000 0.439 188 R N -1.389 119.218 120.500 0.178 0.000 2.629 188 R HA 0.246 4.596 4.340 0.017 0.000 0.386 188 R C 1.138 177.704 176.300 0.443 0.000 1.071 188 R CA 0.283 56.608 56.100 0.374 0.000 1.104 188 R CB 1.144 31.806 30.300 0.605 0.000 1.370 188 R HN 0.152 nan 8.270 nan 0.000 0.574 189 A N 1.590 124.591 122.820 0.300 0.000 1.940 189 A HA -0.203 4.128 4.320 0.017 0.000 0.219 189 A C 1.841 179.544 177.584 0.199 0.000 1.176 189 A CA 1.357 53.546 52.037 0.254 0.000 0.631 189 A CB -0.084 19.027 19.000 0.184 0.000 0.814 189 A HN 0.322 nan 8.150 nan 0.000 0.446 190 E N -1.804 118.493 120.200 0.162 0.000 2.072 190 E HA -0.191 4.169 4.350 0.017 0.000 0.191 190 E C 1.899 178.555 176.600 0.093 0.000 0.985 190 E CA 1.382 57.855 56.400 0.121 0.000 0.801 190 E CB -0.312 29.447 29.700 0.098 0.000 0.750 190 E HN 0.802 nan 8.360 nan 0.000 0.452 191 Y N 0.576 120.851 120.300 -0.041 0.000 2.114 191 Y HA -0.255 4.305 4.550 0.016 0.000 0.284 191 Y C 1.862 177.614 175.900 -0.246 0.000 1.143 191 Y CA 1.617 59.600 58.100 -0.195 0.000 1.135 191 Y CB -0.410 37.833 38.460 -0.361 0.000 0.980 191 Y HN -0.066 nan 8.280 nan 0.000 0.499 192 F N -0.576 119.349 119.950 -0.041 0.000 2.293 192 F HA -0.126 4.411 4.527 0.017 0.000 0.300 192 F C 2.948 178.606 175.800 -0.237 0.000 1.086 192 F CA 1.516 59.400 58.000 -0.193 0.000 1.375 192 F CB -1.024 37.928 39.000 -0.079 0.000 1.045 192 F HN 0.132 nan 8.300 nan 0.000 0.516 193 S N -0.057 115.646 115.700 0.005 0.000 2.383 193 S HA -0.091 4.389 4.470 0.017 0.000 0.227 193 S C 2.461 177.100 174.600 0.066 0.000 1.026 193 S CA 1.351 59.554 58.200 0.006 0.000 0.981 193 S CB -0.829 62.460 63.200 0.148 0.000 0.818 193 S HN 0.391 nan 8.310 nan 0.000 0.472 194 G N 1.173 109.955 108.800 -0.031 0.000 2.408 194 G HA2 -0.121 3.849 3.960 0.017 0.000 0.217 194 G HA3 -0.121 3.849 3.960 0.017 0.000 0.217 194 G C 1.469 176.310 174.900 -0.099 0.000 1.150 194 G CA 0.626 45.693 45.100 -0.055 0.000 0.776 194 G HN 0.489 nan 8.290 nan 0.000 0.542 195 E N 0.108 120.174 120.200 -0.223 0.000 2.072 195 E HA -0.062 4.298 4.350 0.017 0.000 0.191 195 E C 2.473 179.072 176.600 -0.001 0.000 0.985 195 E CA 0.456 56.759 56.400 -0.163 0.000 0.801 195 E CB -0.428 29.128 29.700 -0.241 0.000 0.750 195 E HN 0.385 nan 8.360 nan 0.000 0.452 196 L N 1.807 123.014 121.223 -0.027 0.000 2.046 196 L HA -0.152 4.199 4.340 0.017 0.000 0.208 196 L C 2.328 179.327 176.870 0.214 0.000 1.077 196 L CA 1.941 56.784 54.840 0.005 0.000 0.747 196 L CB -0.498 41.342 42.059 -0.364 0.000 0.896 196 L HN 0.105 nan 8.230 nan 0.000 0.432 197 E N -1.251 119.114 120.200 0.274 0.000 2.038 197 E HA -0.243 4.117 4.350 0.017 0.000 0.195 197 E C 1.835 178.451 176.600 0.027 0.000 1.000 197 E CA 2.029 58.550 56.400 0.203 0.000 0.803 197 E CB -0.152 29.640 29.700 0.154 0.000 0.750 197 E HN 0.545 nan 8.360 nan 0.000 0.448 198 T N 0.563 115.145 114.554 0.047 0.000 2.821 198 T HA -0.140 4.220 4.350 0.017 0.000 0.267 198 T C 1.349 176.092 174.700 0.071 0.000 1.046 198 T CA 1.152 63.277 62.100 0.042 0.000 1.139 198 T CB -0.419 68.489 68.868 0.066 0.000 0.871 198 T HN 0.264 nan 8.240 nan 0.000 0.454 199 F N 1.894 121.834 119.950 -0.017 0.000 2.102 199 F HA 0.021 4.558 4.527 0.017 0.000 0.298 199 F C 1.825 177.628 175.800 0.005 0.000 1.105 199 F CA 1.055 59.042 58.000 -0.023 0.000 1.239 199 F CB -0.536 38.449 39.000 -0.024 0.000 0.991 199 F HN 0.043 nan 8.300 nan 0.000 0.474 200 L N -0.254 120.904 121.223 -0.108 0.000 2.141 200 L HA -0.203 4.148 4.340 0.017 0.000 0.209 200 L C 2.408 179.280 176.870 0.004 0.000 1.094 200 L CA 0.892 55.663 54.840 -0.115 0.000 0.763 200 L CB -0.658 41.415 42.059 0.024 0.000 0.908 200 L HN 0.247 nan 8.230 nan 0.000 0.437 201 L N -1.034 120.177 121.223 -0.020 0.000 2.109 201 L HA -0.187 4.163 4.340 0.017 0.000 0.207 201 L C 2.608 179.468 176.870 -0.017 0.000 1.086 201 L CA 0.987 55.844 54.840 0.029 0.000 0.760 201 L CB -0.314 41.710 42.059 -0.059 0.000 0.910 201 L HN 0.341 nan 8.230 nan 0.000 0.437 202 M N 0.027 119.558 119.600 -0.115 0.000 2.086 202 M HA -0.202 4.288 4.480 0.017 0.000 0.261 202 M C 2.411 178.574 176.300 -0.229 0.000 1.067 202 M CA 2.095 57.257 55.300 -0.231 0.000 1.116 202 M CB -0.116 32.166 32.600 -0.531 0.000 1.348 202 M HN 0.223 nan 8.290 nan 0.000 0.407 203 A N 0.869 123.483 122.820 -0.344 0.000 1.908 203 A HA -0.245 4.085 4.320 0.017 0.000 0.218 203 A C 2.254 179.758 177.584 -0.135 0.000 1.181 203 A CA 2.086 53.948 52.037 -0.292 0.000 0.627 203 A CB -0.963 17.764 19.000 -0.455 0.000 0.818 203 A HN 0.688 nan 8.150 nan 0.000 0.445 204 R N -0.381 120.067 120.500 -0.087 0.000 2.083 204 R HA -0.186 4.164 4.340 0.017 0.000 0.237 204 R C 1.269 177.555 176.300 -0.023 0.000 1.137 204 R CA 2.053 58.119 56.100 -0.057 0.000 0.951 204 R CB -0.426 29.846 30.300 -0.047 0.000 0.851 204 R HN 0.465 nan 8.270 nan 0.000 0.434 205 D N 0.385 120.792 120.400 0.011 0.000 2.149 205 D HA -0.096 4.554 4.640 0.017 0.000 0.201 205 D C 1.217 177.583 176.300 0.110 0.000 0.972 205 D CA 0.923 54.962 54.000 0.064 0.000 0.835 205 D CB -0.072 40.792 40.800 0.108 0.000 0.966 205 D HN 0.270 nan 8.370 nan 0.000 0.476 206 E N 0.586 120.845 120.200 0.098 0.000 2.437 206 E HA 0.023 4.383 4.350 0.017 0.000 0.189 206 E C 0.152 176.793 176.600 0.067 0.000 1.054 206 E CA -0.059 56.435 56.400 0.157 0.000 0.874 206 E CB 0.145 29.927 29.700 0.137 0.000 1.011 206 E HN 0.349 nan 8.360 nan 0.000 0.474 207 Q N 0.856 120.674 119.800 0.029 0.000 2.461 207 Q HA -0.162 4.188 4.340 0.017 0.000 0.273 207 Q C -0.593 175.381 176.000 -0.044 0.000 1.163 207 Q CA 0.744 56.540 55.803 -0.011 0.000 0.929 207 Q CB -0.980 27.758 28.738 -0.001 0.000 1.334 207 Q HN 0.297 nan 8.270 nan 0.000 0.499 208 D N 0.736 121.099 120.400 -0.061 0.000 2.283 208 D HA 0.137 4.787 4.640 0.017 0.000 0.248 208 D C 0.000 176.251 176.300 -0.082 0.000 1.072 208 D CA -0.280 53.671 54.000 -0.082 0.000 0.929 208 D CB 0.890 41.630 40.800 -0.100 0.000 1.182 208 D HN 0.039 nan 8.370 nan 0.000 0.433 209 D N 1.258 121.618 120.400 -0.068 0.000 2.316 209 D HA 0.092 4.742 4.640 0.017 0.000 0.245 209 D C -1.502 174.783 176.300 -0.025 0.000 1.171 209 D CA -2.020 51.955 54.000 -0.041 0.000 0.856 209 D CB 1.413 42.194 40.800 -0.032 0.000 1.090 209 D HN -0.045 nan 8.370 nan 0.000 0.476 210 P HA -0.168 nan 4.420 nan 0.000 0.218 210 P C 1.487 178.911 177.300 0.207 0.000 1.146 210 P CA 0.897 64.031 63.100 0.057 0.000 0.813 210 P CB 0.354 32.080 31.700 0.043 0.000 0.778 211 L N -1.068 120.219 121.223 0.108 0.000 2.395 211 L HA 0.018 4.369 4.340 0.017 0.000 0.218 211 L C 2.039 178.932 176.870 0.038 0.000 1.130 211 L CA 0.915 55.804 54.840 0.082 0.000 0.826 211 L CB -0.852 41.239 42.059 0.054 0.000 0.941 211 L HN -0.026 nan 8.230 nan 0.000 0.451 212 N N -0.618 118.090 118.700 0.012 0.000 2.424 212 N HA 0.095 4.845 4.740 0.017 0.000 0.178 212 N C 0.124 175.585 175.510 -0.082 0.000 1.060 212 N CA -0.051 52.971 53.050 -0.046 0.000 0.901 212 N CB 0.305 38.744 38.487 -0.079 0.000 0.979 212 N HN 0.188 nan 8.380 nan 0.000 0.451 213 L N 1.628 122.840 121.223 -0.020 0.000 2.331 213 L HA 0.281 4.632 4.340 0.017 0.000 0.278 213 L C 0.072 176.950 176.870 0.013 0.000 1.106 213 L CA 0.005 54.815 54.840 -0.050 0.000 0.824 213 L CB 0.880 43.027 42.059 0.146 0.000 1.142 213 L HN -0.028 nan 8.230 nan 0.000 0.443 214 K N 1.649 122.058 120.400 0.015 0.000 2.281 214 K HA 0.863 5.193 4.320 0.017 0.000 0.242 214 K C -0.013 176.680 176.600 0.156 0.000 0.971 214 K CA -0.639 55.667 56.287 0.032 0.000 0.834 214 K CB 2.424 34.910 32.500 -0.023 0.000 1.181 214 K HN 0.761 nan 8.250 nan 0.000 0.435 215 G N 0.013 108.826 108.800 0.021 0.000 2.529 215 G HA2 0.163 4.133 3.960 0.017 0.000 0.238 215 G HA3 0.163 4.133 3.960 0.017 0.000 0.238 215 G C -0.951 173.889 174.900 -0.100 0.000 1.207 215 G CA -0.482 44.630 45.100 0.021 0.000 0.928 215 G HN 0.587 nan 8.290 nan 0.000 0.495 216 S N -0.824 114.830 115.700 -0.077 0.000 2.634 216 S HA 0.465 4.945 4.470 0.017 0.000 0.261 216 S C 0.808 175.319 174.600 -0.148 0.000 1.271 216 S CA -0.095 58.061 58.200 -0.073 0.000 0.985 216 S CB 0.652 63.866 63.200 0.025 0.000 0.968 216 S HN 0.429 nan 8.310 nan 0.000 0.568 217 F N 0.225 120.128 119.950 -0.079 0.000 2.641 217 F HA 0.195 4.731 4.527 0.014 0.000 0.298 217 F C 2.169 177.866 175.800 -0.172 0.000 1.146 217 F CA 0.867 58.796 58.000 -0.119 0.000 1.464 217 F CB -0.318 38.616 39.000 -0.110 0.000 1.101 217 F HN 0.732 nan 8.300 nan 0.000 0.585 218 A N -0.831 122.001 122.820 0.019 0.000 2.470 218 A HA 0.548 4.878 4.320 0.017 0.000 0.251 218 A C 1.704 179.296 177.584 0.015 0.000 1.245 218 A CA 0.479 52.506 52.037 -0.016 0.000 0.932 218 A CB -0.521 18.549 19.000 0.116 0.000 1.037 218 A HN 0.452 nan 8.150 nan 0.000 0.522 219 G N -1.217 107.539 108.800 -0.073 0.000 2.132 219 G HA2 0.110 4.080 3.960 0.017 0.000 0.234 219 G HA3 0.110 4.080 3.960 0.017 0.000 0.234 219 G C 0.431 175.303 174.900 -0.047 0.000 0.989 219 G CA 0.228 45.261 45.100 -0.112 0.000 0.676 219 G HN 1.615 nan 8.290 nan 0.000 0.522 220 A N -0.189 122.624 122.820 -0.012 0.000 2.388 220 A HA 0.817 5.147 4.320 0.017 0.000 0.257 220 A C 0.404 177.975 177.584 -0.021 0.000 1.095 220 A CA 0.505 52.541 52.037 -0.002 0.000 0.791 220 A CB 0.351 19.349 19.000 -0.004 0.000 1.029 220 A HN 0.650 nan 8.150 nan 0.000 0.489 221 M N 1.565 121.131 119.600 -0.056 0.000 2.530 221 M HA 0.606 5.096 4.480 0.017 0.000 0.307 221 M C 0.647 176.621 176.300 -0.542 0.000 1.161 221 M CA 0.395 55.549 55.300 -0.244 0.000 0.903 221 M CB 2.206 34.631 32.600 -0.292 0.000 1.711 221 M HN 1.467 nan 8.290 nan 0.000 0.451 222 G N 0.370 108.585 108.800 -0.974 0.000 2.697 222 G HA2 -0.292 3.679 3.960 0.017 0.000 0.240 222 G HA3 -0.292 3.679 3.960 0.017 0.000 0.240 222 G C -0.059 174.583 174.900 -0.430 0.000 1.346 222 G CA 0.288 44.741 45.100 -1.079 0.000 0.887 222 G HN 0.811 nan 8.290 nan 0.000 0.569 223 Y N 0.571 120.662 120.300 -0.349 0.000 2.151 223 Y HA -0.031 4.531 4.550 0.020 0.000 0.284 223 Y C 3.037 178.812 175.900 -0.207 0.000 1.166 223 Y CA 2.788 60.762 58.100 -0.210 0.000 1.163 223 Y CB -0.305 38.065 38.460 -0.151 0.000 0.974 223 Y HN 0.703 nan 8.280 nan 0.000 0.511 224 G N -1.608 107.169 108.800 -0.038 0.000 3.088 224 G HA2 0.030 4.000 3.960 0.017 0.000 0.217 224 G HA3 0.030 4.000 3.960 0.017 0.000 0.217 224 G C 0.046 175.067 174.900 0.201 0.000 1.159 224 G CA -0.087 45.045 45.100 0.054 0.000 0.760 224 G HN 0.170 nan 8.290 nan 0.000 0.550 225 Q N -0.703 119.125 119.800 0.046 0.000 2.452 225 Q HA -0.173 4.178 4.340 0.017 0.000 0.318 225 Q C -0.656 175.424 176.000 0.134 0.000 1.386 225 Q CA 0.502 56.331 55.803 0.043 0.000 0.872 225 Q CB -1.955 26.804 28.738 0.035 0.000 1.151 225 Q HN 0.412 nan 8.270 nan 0.000 0.417 226 F N 0.532 120.410 119.950 -0.120 0.000 2.456 226 F HA 0.208 4.745 4.527 0.017 0.000 0.358 226 F C 1.336 177.109 175.800 -0.045 0.000 1.095 226 F CA -0.375 57.574 58.000 -0.086 0.000 1.216 226 F CB 0.553 39.550 39.000 -0.004 0.000 1.125 226 F HN 0.130 nan 8.300 nan 0.000 0.549 227 M N 5.940 125.537 119.600 -0.006 0.000 2.228 227 M HA 0.164 4.655 4.480 0.017 0.000 0.326 227 M C -1.222 175.139 176.300 0.101 0.000 1.122 227 M CA -2.182 53.134 55.300 0.027 0.000 1.161 227 M CB 0.364 32.957 32.600 -0.013 0.000 1.437 227 M HN 0.236 nan 8.290 nan 0.000 0.465 228 P HA -0.143 nan 4.420 nan 0.000 0.216 228 P C 1.298 178.701 177.300 0.171 0.000 1.150 228 P CA 1.748 64.954 63.100 0.176 0.000 0.843 228 P CB 0.023 31.814 31.700 0.152 0.000 0.787 229 S N -2.039 113.689 115.700 0.047 0.000 2.402 229 S HA -0.077 4.403 4.470 0.017 0.000 0.229 229 S C 2.015 176.620 174.600 0.008 0.000 1.021 229 S CA 1.360 59.566 58.200 0.009 0.000 0.974 229 S CB -1.279 61.888 63.200 -0.056 0.000 0.800 229 S HN 0.035 nan 8.310 nan 0.000 0.484 230 S N 0.851 116.566 115.700 0.025 0.000 2.387 230 S HA 0.019 4.499 4.470 0.017 0.000 0.226 230 S C 1.478 176.174 174.600 0.160 0.000 1.026 230 S CA 0.915 59.111 58.200 -0.006 0.000 0.972 230 S CB -0.591 62.312 63.200 -0.495 0.000 0.814 230 S HN 0.726 nan 8.310 nan 0.000 0.477 231 Y N 2.705 123.145 120.300 0.234 0.000 2.128 231 Y HA -0.175 4.385 4.550 0.017 0.000 0.284 231 Y C 2.288 178.288 175.900 0.167 0.000 1.154 231 Y CA 2.072 60.379 58.100 0.344 0.000 1.149 231 Y CB -0.314 38.301 38.460 0.258 0.000 0.976 231 Y HN 0.066 nan 8.280 nan 0.000 0.505 232 K N -0.018 120.433 120.400 0.085 0.000 2.026 232 K HA -0.240 4.090 4.320 0.017 0.000 0.208 232 K C 1.976 178.439 176.600 -0.227 0.000 1.048 232 K CA 2.223 58.464 56.287 -0.078 0.000 0.929 232 K CB -0.191 32.337 32.500 0.046 0.000 0.713 232 K HN 0.556 nan 8.250 nan 0.000 0.439 233 Q N -1.618 117.980 119.800 -0.336 0.000 2.302 233 Q HA -0.057 4.293 4.340 0.017 0.000 0.202 233 Q C 0.778 176.316 176.000 -0.770 0.000 0.936 233 Q CA 0.889 56.289 55.803 -0.670 0.000 0.886 233 Q CB 0.379 28.451 28.738 -1.109 0.000 0.986 233 Q HN 0.410 nan 8.270 nan 0.000 0.487 234 Y N -1.239 119.078 120.300 0.027 0.000 2.425 234 Y HA 0.414 4.974 4.550 0.017 0.000 0.261 234 Y C 0.537 176.564 175.900 0.211 0.000 1.084 234 Y CA -0.655 57.515 58.100 0.116 0.000 1.248 234 Y CB 0.242 38.806 38.460 0.173 0.000 1.270 234 Y HN -0.103 nan 8.280 nan 0.000 0.524 235 A N 1.820 124.846 122.820 0.343 0.000 2.462 235 A HA 0.525 4.855 4.320 0.017 0.000 0.243 235 A C 0.110 177.715 177.584 0.035 0.000 1.076 235 A CA 0.167 52.314 52.037 0.183 0.000 0.773 235 A CB -0.084 18.966 19.000 0.084 0.000 1.010 235 A HN 0.285 nan 8.150 nan 0.000 0.493 236 V N -0.506 119.441 119.914 0.055 0.000 3.040 236 V HA 0.616 4.747 4.120 0.017 0.000 0.312 236 V C -0.561 175.622 176.094 0.149 0.000 1.115 236 V CA -0.937 61.427 62.300 0.108 0.000 0.998 236 V CB 2.008 33.948 31.823 0.195 0.000 1.042 236 V HN 0.771 nan 8.190 nan 0.000 0.433 237 D N 1.395 121.892 120.400 0.162 0.000 2.470 237 D HA 0.228 4.879 4.640 0.017 0.000 0.226 237 D C 0.171 176.614 176.300 0.238 0.000 1.196 237 D CA -0.241 53.859 54.000 0.167 0.000 0.979 237 D CB 0.319 41.184 40.800 0.108 0.000 1.059 237 D HN 0.538 nan 8.370 nan 0.000 0.515 238 F N 1.986 121.975 119.950 0.066 0.000 2.569 238 F HA -0.008 4.529 4.527 0.016 0.000 0.295 238 F C 2.405 178.238 175.800 0.055 0.000 1.115 238 F CA 0.741 58.785 58.000 0.074 0.000 1.450 238 F CB 0.043 39.085 39.000 0.070 0.000 1.107 238 F HN 0.397 nan 8.300 nan 0.000 0.563 239 S N -0.706 115.052 115.700 0.098 0.000 2.461 239 S HA 0.157 4.637 4.470 0.017 0.000 0.228 239 S C 1.890 176.485 174.600 -0.008 0.000 1.005 239 S CA 0.732 58.948 58.200 0.025 0.000 0.942 239 S CB -0.540 62.703 63.200 0.072 0.000 0.776 239 S HN 0.676 nan 8.310 nan 0.000 0.514 240 G N 2.277 111.084 108.800 0.013 0.000 2.136 240 G HA2 -0.257 3.713 3.960 0.017 0.000 0.242 240 G HA3 -0.257 3.713 3.960 0.017 0.000 0.242 240 G C 0.253 175.174 174.900 0.036 0.000 0.989 240 G CA 0.440 45.543 45.100 0.005 0.000 0.682 240 G HN 0.766 nan 8.290 nan 0.000 0.522 241 D N -0.253 120.192 120.400 0.075 0.000 2.340 241 D HA 0.370 5.020 4.640 0.017 0.000 0.220 241 D C 1.833 178.218 176.300 0.141 0.000 1.039 241 D CA 0.632 54.699 54.000 0.112 0.000 0.866 241 D CB -0.517 40.367 40.800 0.139 0.000 0.913 241 D HN 1.566 nan 8.370 nan 0.000 0.523 242 G N -0.427 108.408 108.800 0.059 0.000 2.199 242 G HA2 -0.235 3.735 3.960 0.017 0.000 0.254 242 G HA3 -0.235 3.735 3.960 0.017 0.000 0.254 242 G C 0.128 174.865 174.900 -0.273 0.000 0.982 242 G CA 0.196 45.251 45.100 -0.075 0.000 0.632 242 G HN 0.564 nan 8.290 nan 0.000 0.529 243 H N -0.899 118.219 119.070 0.081 0.000 2.771 243 H HA 0.645 5.211 4.556 0.017 0.000 0.367 243 H C -0.295 175.113 175.328 0.134 0.000 1.172 243 H CA -0.606 55.507 56.048 0.107 0.000 1.186 243 H CB 1.827 31.651 29.762 0.102 0.000 1.790 243 H HN 0.124 nan 8.280 nan 0.000 0.556 244 I N 2.552 123.305 120.570 0.306 0.000 2.464 244 I HA 0.067 4.247 4.170 0.017 0.000 0.277 244 I C -0.106 176.221 176.117 0.350 0.000 1.040 244 I CA -0.487 60.985 61.300 0.288 0.000 1.153 244 I CB 0.677 38.834 38.000 0.261 0.000 1.274 244 I HN 0.268 nan 8.210 nan 0.000 0.469 245 N N 6.672 125.538 118.700 0.276 0.000 2.469 245 N HA 0.339 5.090 4.740 0.017 0.000 0.253 245 N C 0.550 176.204 175.510 0.241 0.000 0.970 245 N CA -0.395 52.839 53.050 0.305 0.000 0.940 245 N CB 1.469 40.118 38.487 0.271 0.000 1.128 245 N HN 0.548 nan 8.380 nan 0.000 0.503 246 L N 1.581 122.923 121.223 0.198 0.000 2.456 246 L HA 0.015 4.366 4.340 0.017 0.000 0.224 246 L C 1.117 177.879 176.870 -0.179 0.000 1.148 246 L CA 0.635 55.385 54.840 -0.149 0.000 0.825 246 L CB -0.045 41.749 42.059 -0.441 0.000 0.937 246 L HN 0.565 nan 8.230 nan 0.000 0.450 247 W N -0.317 121.082 121.300 0.166 0.000 3.278 247 W HA 0.112 4.779 4.660 0.011 0.000 0.308 247 W C 0.620 177.335 176.519 0.327 0.000 1.253 247 W CA -0.304 57.193 57.345 0.254 0.000 1.759 247 W CB 0.246 29.788 29.460 0.137 0.000 1.093 247 W HN 0.055 nan 8.180 nan 0.000 0.648 248 D N 2.124 122.718 120.400 0.323 0.000 2.274 248 D HA 0.067 4.717 4.640 0.017 0.000 0.239 248 D C -1.313 174.897 176.300 -0.150 0.000 1.104 248 D CA -1.889 52.194 54.000 0.138 0.000 0.840 248 D CB 2.597 43.469 40.800 0.121 0.000 1.100 248 D HN -0.159 nan 8.370 nan 0.000 0.477 249 P HA -0.143 nan 4.420 nan 0.000 0.218 249 P C 1.603 178.556 177.300 -0.579 0.000 1.148 249 P CA 0.546 63.056 63.100 -0.985 0.000 0.822 249 P CB 0.494 31.367 31.700 -1.379 0.000 0.784 250 V N 0.929 120.655 119.914 -0.314 0.000 2.379 250 V HA -0.170 3.960 4.120 0.017 0.000 0.245 250 V C 2.296 178.430 176.094 0.067 0.000 1.044 250 V CA 2.163 64.425 62.300 -0.063 0.000 1.036 250 V CB -1.290 30.561 31.823 0.047 0.000 0.664 250 V HN 0.036 nan 8.190 nan 0.000 0.453 251 D N 0.556 120.977 120.400 0.035 0.000 2.117 251 D HA -0.119 4.532 4.640 0.017 0.000 0.197 251 D C 2.234 178.482 176.300 -0.087 0.000 0.987 251 D CA 1.657 55.695 54.000 0.063 0.000 0.829 251 D CB -0.319 40.526 40.800 0.075 0.000 0.961 251 D HN 0.411 nan 8.370 nan 0.000 0.460 252 A N 0.593 123.306 122.820 -0.179 0.000 1.902 252 A HA -0.151 4.179 4.320 0.017 0.000 0.217 252 A C 2.391 179.809 177.584 -0.277 0.000 1.181 252 A CA 0.945 52.813 52.037 -0.282 0.000 0.623 252 A CB -0.726 18.128 19.000 -0.244 0.000 0.818 252 A HN 0.203 nan 8.150 nan 0.000 0.443 253 I N -0.387 120.049 120.570 -0.225 0.000 2.179 253 I HA -0.225 3.955 4.170 0.017 0.000 0.242 253 I C 2.714 178.601 176.117 -0.384 0.000 1.088 253 I CA 1.293 62.458 61.300 -0.225 0.000 1.357 253 I CB -0.583 37.340 38.000 -0.129 0.000 1.051 253 I HN 0.404 nan 8.210 nan 0.000 0.409 254 G N -0.386 108.103 108.800 -0.518 0.000 2.422 254 G HA2 -0.208 3.762 3.960 0.017 0.000 0.218 254 G HA3 -0.208 3.762 3.960 0.017 0.000 0.218 254 G C 1.753 176.313 174.900 -0.566 0.000 1.146 254 G CA 0.927 45.417 45.100 -1.017 0.000 0.769 254 G HN 0.361 nan 8.290 nan 0.000 0.547 255 S N -0.051 115.454 115.700 -0.324 0.000 2.368 255 S HA -0.086 4.394 4.470 0.017 0.000 0.224 255 S C 2.487 177.099 174.600 0.020 0.000 1.029 255 S CA 1.049 59.141 58.200 -0.181 0.000 0.988 255 S CB -0.205 62.757 63.200 -0.398 0.000 0.838 255 S HN 0.176 nan 8.310 nan 0.000 0.462 256 V N 2.024 121.886 119.914 -0.087 0.000 2.343 256 V HA -0.182 3.949 4.120 0.017 0.000 0.247 256 V C 2.640 178.766 176.094 0.053 0.000 1.051 256 V CA 1.649 64.016 62.300 0.110 0.000 1.036 256 V CB -1.171 30.587 31.823 -0.107 0.000 0.654 256 V HN 0.532 nan 8.190 nan 0.000 0.451 257 A N 0.428 123.097 122.820 -0.251 0.000 1.902 257 A HA -0.289 4.042 4.320 0.017 0.000 0.217 257 A C 2.074 179.416 177.584 -0.403 0.000 1.181 257 A CA 2.359 54.190 52.037 -0.343 0.000 0.623 257 A CB -0.826 17.930 19.000 -0.407 0.000 0.818 257 A HN 0.601 nan 8.150 nan 0.000 0.443 258 N N -1.646 116.625 118.700 -0.714 0.000 2.188 258 N HA -0.191 4.559 4.740 0.017 0.000 0.184 258 N C 1.556 177.056 175.510 -0.017 0.000 1.018 258 N CA 1.748 54.454 53.050 -0.573 0.000 0.858 258 N CB -0.471 37.740 38.487 -0.461 0.000 0.989 258 N HN 0.527 nan 8.380 nan 0.000 0.426 259 Y N -0.196 120.097 120.300 -0.012 0.000 2.145 259 Y HA -0.152 4.410 4.550 0.019 0.000 0.286 259 Y C 1.687 177.558 175.900 -0.049 0.000 1.145 259 Y CA 1.660 59.683 58.100 -0.129 0.000 1.148 259 Y CB -0.598 37.864 38.460 0.003 0.000 0.981 259 Y HN 0.044 nan 8.280 nan 0.000 0.507 260 F N 0.662 120.731 119.950 0.198 0.000 2.102 260 F HA -0.172 4.365 4.527 0.017 0.000 0.298 260 F C 2.613 178.530 175.800 0.195 0.000 1.105 260 F CA 2.177 60.271 58.000 0.156 0.000 1.239 260 F CB -0.639 38.309 39.000 -0.088 0.000 0.991 260 F HN -0.036 nan 8.300 nan 0.000 0.474 261 K N 0.287 120.874 120.400 0.311 0.000 2.026 261 K HA -0.165 4.165 4.320 0.017 0.000 0.208 261 K C 2.234 178.939 176.600 0.176 0.000 1.048 261 K CA 1.253 57.723 56.287 0.304 0.000 0.929 261 K CB -0.349 32.351 32.500 0.334 0.000 0.713 261 K HN 0.192 nan 8.250 nan 0.000 0.439 262 A N 0.464 123.325 122.820 0.069 0.000 1.978 262 A HA -0.172 4.158 4.320 0.017 0.000 0.220 262 A C 1.168 178.608 177.584 -0.239 0.000 1.170 262 A CA 1.635 53.632 52.037 -0.067 0.000 0.636 262 A CB -0.725 18.210 19.000 -0.108 0.000 0.810 262 A HN 0.490 nan 8.150 nan 0.000 0.448 263 H N -1.533 117.412 119.070 -0.207 0.000 2.538 263 H HA 0.380 4.946 4.556 0.018 0.000 0.286 263 H C 1.391 176.703 175.328 -0.027 0.000 1.035 263 H CA 0.581 56.509 56.048 -0.199 0.000 1.169 263 H CB 0.033 29.567 29.762 -0.381 0.000 1.417 263 H HN 0.603 nan 8.280 nan 0.000 0.567 264 G N -0.442 108.430 108.800 0.120 0.000 2.141 264 G HA2 -0.265 3.705 3.960 0.017 0.000 0.231 264 G HA3 -0.265 3.705 3.960 0.017 0.000 0.231 264 G C 0.133 175.155 174.900 0.203 0.000 0.984 264 G CA -0.144 45.042 45.100 0.143 0.000 0.660 264 G HN 0.479 nan 8.290 nan 0.000 0.525 265 W N 1.336 122.717 121.300 0.135 0.000 2.343 265 W HA 0.366 5.037 4.660 0.019 0.000 0.337 265 W C -0.282 176.332 176.519 0.158 0.000 1.320 265 W CA 0.547 58.000 57.345 0.181 0.000 1.290 265 W CB 0.665 30.296 29.460 0.285 0.000 1.206 265 W HN 0.151 nan 8.180 nan 0.000 0.565 266 V N 8.105 127.771 119.914 -0.414 0.000 2.350 266 V HA 0.063 4.193 4.120 0.017 0.000 0.276 266 V C 0.582 176.543 176.094 -0.222 0.000 1.028 266 V CA -0.853 61.328 62.300 -0.199 0.000 0.860 266 V CB 1.047 32.778 31.823 -0.154 0.000 0.990 266 V HN 0.408 nan 8.190 nan 0.000 0.453 267 K N 3.619 124.099 120.400 0.135 0.000 2.472 267 K HA 0.273 4.603 4.320 0.017 0.000 0.280 267 K C 1.318 178.040 176.600 0.203 0.000 1.028 267 K CA 1.176 57.648 56.287 0.309 0.000 1.045 267 K CB 0.056 32.743 32.500 0.311 0.000 0.902 267 K HN 1.069 nan 8.250 nan 0.000 0.478 268 G N 3.084 112.057 108.800 0.289 0.000 2.234 268 G HA2 -0.277 3.693 3.960 0.017 0.000 0.260 268 G HA3 -0.277 3.693 3.960 0.017 0.000 0.260 268 G C 0.006 174.984 174.900 0.130 0.000 0.987 268 G CA 0.412 45.647 45.100 0.224 0.000 0.625 268 G HN 0.740 nan 8.290 nan 0.000 0.532 269 D N 1.079 121.491 120.400 0.020 0.000 2.362 269 D HA 0.491 5.142 4.640 0.017 0.000 0.242 269 D C 1.082 177.366 176.300 -0.027 0.000 1.132 269 D CA 0.068 54.062 54.000 -0.010 0.000 0.907 269 D CB 0.406 41.145 40.800 -0.100 0.000 1.195 269 D HN 0.499 nan 8.370 nan 0.000 0.429 270 Q N 0.542 120.363 119.800 0.036 0.000 2.394 270 Q HA 0.169 4.519 4.340 0.017 0.000 0.248 270 Q C 0.790 176.700 176.000 -0.150 0.000 0.992 270 Q CA -0.578 55.235 55.803 0.016 0.000 0.888 270 Q CB 1.380 30.156 28.738 0.063 0.000 1.257 270 Q HN 0.267 nan 8.270 nan 0.000 0.462 271 V N 0.481 120.256 119.914 -0.231 0.000 2.341 271 V HA 0.155 4.286 4.120 0.017 0.000 0.240 271 V C 0.299 176.191 176.094 -0.337 0.000 1.035 271 V CA 1.511 63.532 62.300 -0.463 0.000 1.033 271 V CB 0.035 31.183 31.823 -1.126 0.000 0.678 271 V HN 0.847 nan 8.190 nan 0.000 0.464 272 A N -1.094 121.544 122.820 -0.303 0.000 2.606 272 A HA 0.723 5.053 4.320 0.017 0.000 0.293 272 A C -1.663 176.200 177.584 0.465 0.000 1.082 272 A CA -0.343 51.725 52.037 0.052 0.000 0.685 272 A CB 2.010 20.965 19.000 -0.075 0.000 1.284 272 A HN 0.001 nan 8.150 nan 0.000 0.408 273 V N 2.290 122.508 119.914 0.506 0.000 2.577 273 V HA 0.428 4.559 4.120 0.017 0.000 0.303 273 V C 0.114 176.392 176.094 0.307 0.000 1.042 273 V CA -0.350 62.181 62.300 0.385 0.000 0.872 273 V CB 1.720 33.627 31.823 0.140 0.000 0.998 273 V HN 0.997 nan 8.190 nan 0.000 0.423 274 M N 3.991 123.481 119.600 -0.183 0.000 2.245 274 M HA 0.537 5.027 4.480 0.017 0.000 0.344 274 M C 0.286 176.480 176.300 -0.176 0.000 1.170 274 M CA 0.119 54.985 55.300 -0.723 0.000 1.135 274 M CB 0.879 32.759 32.600 -1.201 0.000 1.574 274 M HN 0.837 nan 8.290 nan 0.000 0.452 275 A N 4.433 127.190 122.820 -0.105 0.000 2.306 275 A HA 0.584 4.915 4.320 0.017 0.000 0.330 275 A C -0.762 176.824 177.584 0.003 0.000 1.146 275 A CA -0.895 51.202 52.037 0.100 0.000 0.827 275 A CB 0.655 19.704 19.000 0.081 0.000 1.178 275 A HN 0.859 nan 8.150 nan 0.000 0.490 276 N N 0.173 118.896 118.700 0.039 0.000 2.456 276 N HA 0.638 5.388 4.740 0.017 0.000 0.288 276 N C 0.353 175.868 175.510 0.008 0.000 1.059 276 N CA 1.177 54.234 53.050 0.012 0.000 0.946 276 N CB 1.527 40.021 38.487 0.011 0.000 1.150 276 N HN 1.411 nan 8.380 nan 0.000 0.479 277 G N 0.886 109.688 108.800 0.003 0.000 2.592 277 G HA2 -0.095 3.875 3.960 0.017 0.000 0.684 277 G HA3 -0.095 3.875 3.960 0.017 0.000 0.684 277 G C -1.702 173.161 174.900 -0.062 0.000 1.291 277 G CA -0.800 44.280 45.100 -0.034 0.000 0.891 277 G HN 0.437 nan 8.290 nan 0.000 0.544 278 Q N -1.034 118.665 119.800 -0.169 0.000 2.394 278 Q HA 0.727 5.078 4.340 0.017 0.000 0.273 278 Q C -0.137 175.502 176.000 -0.602 0.000 1.089 278 Q CA -0.297 55.296 55.803 -0.350 0.000 0.812 278 Q CB 2.197 30.904 28.738 -0.051 0.000 1.353 278 Q HN 1.875 nan 8.270 nan 0.000 0.438 279 A N 2.306 124.446 122.820 -1.133 0.000 3.355 279 A HA 0.358 4.688 4.320 0.017 0.000 0.290 279 A C -1.745 175.558 177.584 -0.469 0.000 0.973 279 A CA -0.920 50.682 52.037 -0.724 0.000 0.933 279 A CB 0.391 18.943 19.000 -0.747 0.000 1.138 279 A HN 0.410 nan 8.150 nan 0.000 0.490 280 P HA -0.086 nan 4.420 nan 0.000 0.226 280 P C 1.475 178.732 177.300 -0.071 0.000 1.153 280 P CA 1.649 64.716 63.100 -0.056 0.000 0.777 280 P CB 0.145 31.844 31.700 -0.001 0.000 0.794 281 G N 0.176 108.910 108.800 -0.111 0.000 2.421 281 G HA2 -0.011 3.960 3.960 0.017 0.000 0.217 281 G HA3 -0.011 3.960 3.960 0.017 0.000 0.217 281 G C 0.800 175.649 174.900 -0.084 0.000 1.143 281 G CA 0.066 45.114 45.100 -0.086 0.000 0.784 281 G HN 0.220 nan 8.290 nan 0.000 0.541 282 L N 1.426 122.565 121.223 -0.140 0.000 2.326 282 L HA 0.327 4.677 4.340 0.017 0.000 0.278 282 L C -2.177 174.684 176.870 -0.015 0.000 1.092 282 L CA -1.944 52.819 54.840 -0.130 0.000 0.810 282 L CB 1.439 43.233 42.059 -0.441 0.000 1.153 282 L HN -0.089 nan 8.230 nan 0.000 0.439 283 P HA 0.104 nan 4.420 nan 0.000 0.269 283 P C -1.374 176.009 177.300 0.137 0.000 1.209 283 P CA -0.236 62.915 63.100 0.086 0.000 0.776 283 P CB 0.513 32.261 31.700 0.079 0.000 0.876 284 N N 0.032 118.770 118.700 0.063 0.000 2.469 284 N HA 0.827 5.577 4.740 0.017 0.000 0.286 284 N C -0.696 174.815 175.510 0.002 0.000 1.275 284 N CA -0.805 52.286 53.050 0.068 0.000 0.790 284 N CB 1.784 40.302 38.487 0.052 0.000 1.446 284 N HN 0.625 nan 8.380 nan 0.000 0.501 285 G N -1.574 107.229 108.800 0.004 0.000 2.333 285 G HA2 0.096 4.066 3.960 0.017 0.000 0.330 285 G HA3 0.096 4.066 3.960 0.017 0.000 0.330 285 G C -0.275 174.626 174.900 0.000 0.000 1.465 285 G CA -0.473 44.608 45.100 -0.031 0.000 0.996 285 G HN 0.877 nan 8.290 nan 0.000 0.655 286 F N -0.332 119.673 119.950 0.092 0.000 2.408 286 F HA 0.196 4.734 4.527 0.018 0.000 0.300 286 F C 1.909 177.812 175.800 0.172 0.000 1.090 286 F CA 1.414 59.531 58.000 0.195 0.000 1.427 286 F CB -0.092 39.106 39.000 0.330 0.000 1.070 286 F HN 0.353 nan 8.300 nan 0.000 0.549 287 K N 0.742 120.833 120.400 -0.514 0.000 2.426 287 K HA 0.055 4.385 4.320 0.017 0.000 0.193 287 K C 0.942 177.396 176.600 -0.244 0.000 1.028 287 K CA 0.653 56.721 56.287 -0.365 0.000 1.047 287 K CB -0.177 32.024 32.500 -0.498 0.000 0.821 287 K HN 0.461 nan 8.250 nan 0.000 0.513 288 T N -0.073 114.365 114.554 -0.192 0.000 2.813 288 T HA 0.237 4.597 4.350 0.017 0.000 0.297 288 T C -0.231 174.310 174.700 -0.265 0.000 1.036 288 T CA -0.607 61.356 62.100 -0.228 0.000 1.044 288 T CB 1.232 70.047 68.868 -0.089 0.000 0.993 288 T HN -0.070 nan 8.240 nan 0.000 0.535 289 K N 1.050 121.150 120.400 -0.499 0.000 2.619 289 K HA 0.481 4.812 4.320 0.017 0.000 0.251 289 K C -2.275 173.982 176.600 -0.572 0.000 0.987 289 K CA -0.636 55.427 56.287 -0.373 0.000 0.844 289 K CB 1.089 33.429 32.500 -0.267 0.000 1.237 289 K HN 0.740 nan 8.250 nan 0.000 0.447 290 Y N 0.669 120.951 120.300 -0.030 0.000 2.545 290 Y HA 0.405 4.965 4.550 0.017 0.000 0.348 290 Y C 0.209 176.114 175.900 0.008 0.000 1.002 290 Y CA -0.906 57.182 58.100 -0.020 0.000 1.039 290 Y CB 2.258 40.698 38.460 -0.032 0.000 1.271 290 Y HN 0.614 nan 8.280 nan 0.000 0.467 291 S N 1.435 117.240 115.700 0.175 0.000 2.603 291 S HA 0.227 4.707 4.470 0.017 0.000 0.268 291 S C 0.925 175.613 174.600 0.147 0.000 1.317 291 S CA -0.654 57.618 58.200 0.121 0.000 1.012 291 S CB 0.597 63.845 63.200 0.080 0.000 0.926 291 S HN 0.554 nan 8.310 nan 0.000 0.539 292 I N 1.664 122.317 120.570 0.139 0.000 2.335 292 I HA -0.129 4.051 4.170 0.017 0.000 0.251 292 I C 2.764 178.955 176.117 0.122 0.000 1.129 292 I CA 1.530 62.932 61.300 0.170 0.000 1.402 292 I CB -2.069 36.003 38.000 0.120 0.000 1.069 292 I HN 0.916 nan 8.210 nan 0.000 0.424 293 S N 0.570 116.318 115.700 0.080 0.000 2.356 293 S HA -0.239 4.241 4.470 0.017 0.000 0.223 293 S C 1.963 176.585 174.600 0.037 0.000 1.032 293 S CA 1.505 59.736 58.200 0.051 0.000 1.005 293 S CB -0.081 63.142 63.200 0.038 0.000 0.867 293 S HN 0.543 nan 8.310 nan 0.000 0.449 294 Q N 0.265 120.092 119.800 0.046 0.000 2.119 294 Q HA 0.007 4.357 4.340 0.017 0.000 0.201 294 Q C 2.330 178.293 176.000 -0.061 0.000 0.972 294 Q CA 1.464 57.275 55.803 0.014 0.000 0.847 294 Q CB -0.312 28.473 28.738 0.078 0.000 0.903 294 Q HN 0.527 nan 8.270 nan 0.000 0.433 295 L N 0.157 121.352 121.223 -0.046 0.000 2.093 295 L HA -0.160 4.190 4.340 0.017 0.000 0.208 295 L C 2.528 179.349 176.870 -0.081 0.000 1.085 295 L CA 0.887 55.645 54.840 -0.136 0.000 0.755 295 L CB -0.624 41.376 42.059 -0.098 0.000 0.904 295 L HN 0.217 nan 8.230 nan 0.000 0.435 296 A N 0.241 123.069 122.820 0.012 0.000 1.877 296 A HA -0.157 4.173 4.320 0.017 0.000 0.216 296 A C 2.511 180.078 177.584 -0.029 0.000 1.186 296 A CA 1.673 53.719 52.037 0.016 0.000 0.620 296 A CB -0.722 18.301 19.000 0.038 0.000 0.822 296 A HN 0.384 nan 8.150 nan 0.000 0.443 297 A N -0.467 122.332 122.820 -0.036 0.000 2.070 297 A HA 0.222 4.552 4.320 0.017 0.000 0.220 297 A C 2.235 179.770 177.584 -0.081 0.000 1.159 297 A CA 1.747 53.756 52.037 -0.047 0.000 0.656 297 A CB -0.670 18.309 19.000 -0.036 0.000 0.800 297 A HN 1.054 nan 8.150 nan 0.000 0.453 298 A N -1.956 120.789 122.820 -0.124 0.000 2.169 298 A HA 0.416 4.746 4.320 0.017 0.000 0.212 298 A C 1.665 179.143 177.584 -0.178 0.000 1.153 298 A CA 1.238 53.168 52.037 -0.179 0.000 0.756 298 A CB -0.593 18.241 19.000 -0.278 0.000 0.813 298 A HN 1.811 nan 8.150 nan 0.000 0.471 299 G N -1.508 107.212 108.800 -0.133 0.000 2.143 299 G HA2 -0.123 3.847 3.960 0.017 0.000 0.175 299 G HA3 -0.123 3.847 3.960 0.017 0.000 0.175 299 G C -0.145 174.689 174.900 -0.110 0.000 1.004 299 G CA 0.023 45.056 45.100 -0.112 0.000 0.671 299 G HN 0.369 nan 8.290 nan 0.000 0.512 300 L N 0.925 122.087 121.223 -0.101 0.000 2.334 300 L HA 0.891 5.241 4.340 0.017 0.000 0.272 300 L C 0.522 177.448 176.870 0.094 0.000 1.020 300 L CA -0.446 54.364 54.840 -0.051 0.000 0.812 300 L CB 2.219 44.171 42.059 -0.179 0.000 1.264 300 L HN 0.357 nan 8.230 nan 0.000 0.439 301 T N -1.063 113.585 114.554 0.156 0.000 2.952 301 T HA 0.512 4.872 4.350 0.017 0.000 0.305 301 T C -2.957 171.852 174.700 0.182 0.000 1.064 301 T CA -1.888 60.300 62.100 0.147 0.000 1.008 301 T CB 2.100 70.999 68.868 0.052 0.000 1.078 301 T HN 0.268 nan 8.240 nan 0.000 0.459 302 P HA 0.274 nan 4.420 nan 0.000 0.279 302 P C 0.215 177.485 177.300 -0.051 0.000 1.239 302 P CA -0.332 62.692 63.100 -0.127 0.000 0.789 302 P CB 1.240 32.624 31.700 -0.528 0.000 0.933 303 Q N 0.395 120.180 119.800 -0.026 0.000 2.369 303 Q HA -0.046 4.304 4.340 0.017 0.000 0.206 303 Q C 0.546 176.537 176.000 -0.016 0.000 0.963 303 Q CA 1.014 56.802 55.803 -0.025 0.000 0.894 303 Q CB 0.197 28.908 28.738 -0.045 0.000 0.965 303 Q HN 0.538 nan 8.270 nan 0.000 0.475 304 Q N -0.053 119.735 119.800 -0.021 0.000 2.413 304 Q HA 0.421 4.771 4.340 0.017 0.000 0.276 304 Q C -2.598 173.385 176.000 -0.029 0.000 1.099 304 Q CA -2.345 53.459 55.803 0.002 0.000 0.814 304 Q CB 1.423 30.189 28.738 0.048 0.000 1.379 304 Q HN -0.100 nan 8.270 nan 0.000 0.436 305 P HA 0.102 nan 4.420 nan 0.000 0.268 305 P C 0.134 177.429 177.300 -0.009 0.000 1.205 305 P CA 0.132 63.221 63.100 -0.019 0.000 0.771 305 P CB 0.500 32.203 31.700 0.004 0.000 0.858 306 L N 1.783 122.987 121.223 -0.031 0.000 2.629 306 L HA 0.178 4.529 4.340 0.017 0.000 0.230 306 L C 1.651 178.597 176.870 0.128 0.000 1.151 306 L CA 0.264 55.123 54.840 0.032 0.000 0.924 306 L CB -1.065 40.957 42.059 -0.061 0.000 1.137 306 L HN 0.696 nan 8.230 nan 0.000 0.457 307 G N 1.531 110.362 108.800 0.051 0.000 2.634 307 G HA2 -0.433 3.538 3.960 0.017 0.000 0.309 307 G HA3 -0.433 3.538 3.960 0.017 0.000 0.309 307 G C 0.461 175.332 174.900 -0.049 0.000 1.265 307 G CA 0.855 45.954 45.100 -0.001 0.000 0.998 307 G HN 0.514 nan 8.290 nan 0.000 0.551 308 N N 0.740 119.347 118.700 -0.154 0.000 2.270 308 N HA 0.161 4.912 4.740 0.017 0.000 0.198 308 N C 0.177 175.592 175.510 -0.160 0.000 1.117 308 N CA -0.052 52.909 53.050 -0.148 0.000 0.845 308 N CB 0.102 38.499 38.487 -0.151 0.000 0.980 308 N HN 0.502 nan 8.380 nan 0.000 0.486 309 H N 1.213 120.277 119.070 -0.011 0.000 3.004 309 H HA 0.042 4.608 4.556 0.017 0.000 0.316 309 H C 0.693 176.024 175.328 0.005 0.000 1.014 309 H CA 0.564 56.611 56.048 -0.003 0.000 1.454 309 H CB 0.975 30.736 29.762 -0.001 0.000 1.472 309 H HN 0.255 nan 8.280 nan 0.000 0.571 310 Q N 1.972 121.842 119.800 0.116 0.000 2.317 310 Q HA 0.045 4.396 4.340 0.017 0.000 0.220 310 Q C 0.485 176.543 176.000 0.096 0.000 0.873 310 Q CA 0.345 56.196 55.803 0.080 0.000 0.936 310 Q CB 1.027 29.790 28.738 0.042 0.000 1.105 310 Q HN 0.773 nan 8.270 nan 0.000 0.520 311 Q N -1.123 118.745 119.800 0.113 0.000 2.495 311 Q HA 0.846 5.196 4.340 0.017 0.000 0.287 311 Q C -1.388 174.686 176.000 0.123 0.000 1.078 311 Q CA -1.131 54.736 55.803 0.106 0.000 0.793 311 Q CB 2.369 31.139 28.738 0.052 0.000 1.459 311 Q HN -0.067 nan 8.270 nan 0.000 0.422 312 A N 0.637 123.536 122.820 0.133 0.000 2.601 312 A HA 0.662 4.992 4.320 0.017 0.000 0.291 312 A C -0.969 176.688 177.584 0.121 0.000 1.075 312 A CA -0.330 51.785 52.037 0.130 0.000 0.671 312 A CB 1.461 20.605 19.000 0.241 0.000 1.277 312 A HN 0.951 nan 8.150 nan 0.000 0.417 313 S N -0.131 115.621 115.700 0.088 0.000 2.632 313 S HA 0.636 5.116 4.470 0.017 0.000 0.271 313 S C -0.362 174.306 174.600 0.114 0.000 1.260 313 S CA -0.436 57.817 58.200 0.088 0.000 1.010 313 S CB 1.157 64.402 63.200 0.076 0.000 0.965 313 S HN 1.705 nan 8.310 nan 0.000 0.534 314 L N 2.699 124.025 121.223 0.173 0.000 2.264 314 L HA 0.528 4.878 4.340 0.017 0.000 0.287 314 L C -1.094 175.820 176.870 0.073 0.000 1.039 314 L CA -0.476 54.425 54.840 0.101 0.000 0.829 314 L CB 0.059 42.174 42.059 0.093 0.000 1.211 314 L HN 0.726 nan 8.230 nan 0.000 0.427 315 L N 5.271 126.512 121.223 0.030 0.000 2.322 315 L HA 0.630 4.980 4.340 0.017 0.000 0.279 315 L C 0.027 176.891 176.870 -0.010 0.000 1.036 315 L CA -0.673 54.142 54.840 -0.042 0.000 0.807 315 L CB 1.477 43.389 42.059 -0.245 0.000 1.226 315 L HN 0.587 nan 8.230 nan 0.000 0.433 316 R N 3.412 123.848 120.500 -0.107 0.000 2.483 316 R HA 0.587 4.937 4.340 0.017 0.000 0.303 316 R C -1.689 174.545 176.300 -0.109 0.000 0.987 316 R CA -0.557 55.377 56.100 -0.276 0.000 0.881 316 R CB 1.303 31.324 30.300 -0.465 0.000 1.177 316 R HN 0.617 nan 8.270 nan 0.000 0.451 317 L N 3.156 124.363 121.223 -0.026 0.000 2.307 317 L HA 0.304 4.654 4.340 0.017 0.000 0.284 317 L C -0.255 176.773 176.870 0.263 0.000 1.023 317 L CA -0.891 53.997 54.840 0.080 0.000 0.810 317 L CB 1.724 43.698 42.059 -0.141 0.000 1.231 317 L HN 0.551 nan 8.230 nan 0.000 0.423 318 D N 2.870 123.497 120.400 0.379 0.000 2.402 318 D HA 0.118 4.768 4.640 0.017 0.000 0.235 318 D C 0.548 176.991 176.300 0.239 0.000 1.226 318 D CA -0.302 53.874 54.000 0.293 0.000 0.918 318 D CB 1.283 42.276 40.800 0.323 0.000 1.043 318 D HN 0.287 nan 8.370 nan 0.000 0.506 319 V N 2.230 122.232 119.914 0.146 0.000 3.252 319 V HA 0.486 4.616 4.120 0.017 0.000 0.350 319 V C 1.472 177.592 176.094 0.042 0.000 1.329 319 V CA 0.306 62.698 62.300 0.153 0.000 1.258 319 V CB -0.294 31.640 31.823 0.184 0.000 1.208 319 V HN 0.653 nan 8.190 nan 0.000 0.462 320 G N 2.034 110.826 108.800 -0.014 0.000 5.229 320 G HA2 -0.468 3.502 3.960 0.017 0.000 0.250 320 G HA3 -0.468 3.502 3.960 0.017 0.000 0.250 320 G C 1.327 176.183 174.900 -0.072 0.000 1.380 320 G CA 1.381 46.458 45.100 -0.038 0.000 0.933 320 G HN 1.261 nan 8.290 nan 0.000 0.731 321 T N -0.294 114.233 114.554 -0.044 0.000 2.962 321 T HA 0.441 4.801 4.350 0.017 0.000 0.270 321 T C 1.622 176.275 174.700 -0.078 0.000 1.088 321 T CA 2.032 64.106 62.100 -0.043 0.000 1.127 321 T CB 0.086 68.947 68.868 -0.011 0.000 0.883 321 T HN 2.349 nan 8.240 nan 0.000 0.493 322 G N -0.627 108.091 108.800 -0.137 0.000 2.393 322 G HA2 0.457 4.427 3.960 0.017 0.000 0.264 322 G HA3 0.457 4.427 3.960 0.017 0.000 0.264 322 G C -2.113 172.596 174.900 -0.319 0.000 1.221 322 G CA -1.099 43.869 45.100 -0.220 0.000 0.912 322 G HN 0.164 nan 8.290 nan 0.000 0.483 323 Y N 0.632 120.956 120.300 0.040 0.000 2.393 323 Y HA 0.693 5.253 4.550 0.017 0.000 0.341 323 Y C 0.367 176.223 175.900 -0.074 0.000 0.988 323 Y CA -0.618 57.446 58.100 -0.060 0.000 1.078 323 Y CB 2.289 40.649 38.460 -0.166 0.000 1.203 323 Y HN 0.479 nan 8.280 nan 0.000 0.453 324 Q N 3.285 123.119 119.800 0.057 0.000 2.348 324 Q HA 0.374 4.724 4.340 0.017 0.000 0.265 324 Q C -1.804 174.181 176.000 -0.025 0.000 0.998 324 Q CA -0.654 55.183 55.803 0.057 0.000 0.831 324 Q CB 0.783 29.610 28.738 0.148 0.000 1.251 324 Q HN 0.732 nan 8.270 nan 0.000 0.456 325 Y N 2.484 122.814 120.300 0.050 0.000 2.320 325 Y HA 0.409 4.970 4.550 0.018 0.000 0.324 325 Y C -0.654 175.233 175.900 -0.022 0.000 1.190 325 Y CA -0.061 58.062 58.100 0.037 0.000 1.215 325 Y CB 0.945 39.363 38.460 -0.070 0.000 1.221 325 Y HN 0.565 nan 8.280 nan 0.000 0.486 326 W N 1.050 122.360 121.300 0.016 0.000 3.033 326 W HA 0.465 5.136 4.660 0.018 0.000 0.336 326 W C -1.695 174.780 176.519 -0.072 0.000 1.173 326 W CA -1.208 56.139 57.345 0.004 0.000 1.185 326 W CB 0.815 30.238 29.460 -0.062 0.000 1.425 326 W HN 0.278 nan 8.180 nan 0.000 0.536 327 Y N 1.648 122.082 120.300 0.223 0.000 2.477 327 Y HA 0.483 5.043 4.550 0.017 0.000 0.349 327 Y C 1.007 176.933 175.900 0.042 0.000 0.977 327 Y CA -0.608 57.554 58.100 0.103 0.000 1.214 327 Y CB 0.612 39.111 38.460 0.064 0.000 1.124 327 Y HN 0.462 nan 8.280 nan 0.000 0.521 328 G N 5.176 114.019 108.800 0.071 0.000 2.349 328 G HA2 0.469 4.439 3.960 0.017 0.000 0.281 328 G HA3 0.469 4.439 3.960 0.017 0.000 0.281 328 G C -0.403 174.504 174.900 0.012 0.000 1.182 328 G CA -0.474 44.586 45.100 -0.067 0.000 0.899 328 G HN 0.565 nan 8.290 nan 0.000 0.455 329 L N 3.332 124.536 121.223 -0.031 0.000 2.416 329 L HA 0.324 4.674 4.340 0.017 0.000 0.263 329 L C -1.222 175.639 176.870 -0.016 0.000 1.065 329 L CA -2.169 52.593 54.840 -0.131 0.000 0.798 329 L CB 1.930 43.770 42.059 -0.364 0.000 1.267 329 L HN 0.285 nan 8.230 nan 0.000 0.467 330 P HA -0.159 nan 4.420 nan 0.000 0.216 330 P C 0.826 178.150 177.300 0.039 0.000 1.154 330 P CA 1.292 64.419 63.100 0.045 0.000 0.865 330 P CB 0.121 31.841 31.700 0.034 0.000 0.789 331 N N -1.727 116.894 118.700 -0.131 0.000 2.289 331 N HA -0.151 4.599 4.740 0.017 0.000 0.184 331 N C 1.418 176.916 175.510 -0.020 0.000 1.016 331 N CA 0.811 53.699 53.050 -0.270 0.000 0.872 331 N CB -0.985 37.002 38.487 -0.833 0.000 0.973 331 N HN 0.166 nan 8.380 nan 0.000 0.433 332 F N 0.189 120.065 119.950 -0.123 0.000 2.146 332 F HA -0.175 4.362 4.527 0.017 0.000 0.298 332 F C 2.283 178.095 175.800 0.020 0.000 1.096 332 F CA 1.012 58.957 58.000 -0.092 0.000 1.275 332 F CB -0.459 38.461 39.000 -0.134 0.000 1.008 332 F HN 0.005 nan 8.300 nan 0.000 0.480 333 Y N 1.055 121.428 120.300 0.121 0.000 2.207 333 Y HA -0.228 4.332 4.550 0.018 0.000 0.287 333 Y C 2.479 178.342 175.900 -0.061 0.000 1.156 333 Y CA 2.231 60.368 58.100 0.062 0.000 1.182 333 Y CB -0.990 37.538 38.460 0.113 0.000 0.979 333 Y HN 0.031 nan 8.280 nan 0.000 0.521 334 T N 0.998 115.544 114.554 -0.014 0.000 2.720 334 T HA -0.208 4.152 4.350 0.017 0.000 0.268 334 T C 1.977 176.516 174.700 -0.268 0.000 1.037 334 T CA 2.003 64.055 62.100 -0.080 0.000 1.144 334 T CB -0.443 68.536 68.868 0.185 0.000 0.864 334 T HN 0.363 nan 8.240 nan 0.000 0.444 335 I N 1.792 122.270 120.570 -0.154 0.000 2.286 335 I HA -0.170 4.010 4.170 0.017 0.000 0.248 335 I C 2.873 178.808 176.117 -0.303 0.000 1.115 335 I CA 1.537 62.742 61.300 -0.159 0.000 1.392 335 I CB -0.829 37.081 38.000 -0.151 0.000 1.065 335 I HN 0.380 nan 8.210 nan 0.000 0.418 336 T N -1.316 112.931 114.554 -0.512 0.000 3.051 336 T HA -0.081 4.280 4.350 0.017 0.000 0.269 336 T C 1.854 176.273 174.700 -0.469 0.000 1.127 336 T CA 0.522 62.259 62.100 -0.606 0.000 1.107 336 T CB -0.226 68.024 68.868 -1.029 0.000 0.898 336 T HN 0.162 nan 8.240 nan 0.000 0.517 337 R N -0.387 119.827 120.500 -0.477 0.000 2.280 337 R HA 0.122 4.472 4.340 0.017 0.000 0.207 337 R C 1.569 177.699 176.300 -0.283 0.000 1.043 337 R CA 0.584 56.454 56.100 -0.384 0.000 1.006 337 R CB -0.917 29.079 30.300 -0.506 0.000 0.885 337 R HN 0.584 nan 8.270 nan 0.000 0.467 338 Y N 0.176 120.220 120.300 -0.427 0.000 2.347 338 Y HA 0.113 4.673 4.550 0.016 0.000 0.294 338 Y C 0.425 175.982 175.900 -0.572 0.000 1.117 338 Y CA 0.639 58.440 58.100 -0.498 0.000 1.184 338 Y CB 0.600 38.816 38.460 -0.407 0.000 1.047 338 Y HN -0.073 nan 8.280 nan 0.000 0.546 339 N N -0.292 118.105 118.700 -0.506 0.000 2.578 339 N HA 0.013 4.764 4.740 0.017 0.000 0.282 339 N C -2.067 173.150 175.510 -0.489 0.000 1.119 339 N CA -0.374 52.228 53.050 -0.747 0.000 0.948 339 N CB 0.344 37.885 38.487 -1.576 0.000 1.546 339 N HN 0.057 nan 8.380 nan 0.000 0.525 340 H N 1.373 120.173 119.070 -0.449 0.000 3.629 340 H HA 0.231 4.798 4.556 0.018 0.000 0.245 340 H C -0.132 174.963 175.328 -0.389 0.000 1.599 340 H CA 0.279 56.056 56.048 -0.452 0.000 1.557 340 H CB -0.588 29.129 29.762 -0.075 0.000 1.823 340 H HN 0.366 nan 8.280 nan 0.000 0.614 341 S N 0.872 116.287 115.700 -0.474 0.000 2.584 341 S HA 0.173 4.653 4.470 0.017 0.000 0.280 341 S C 1.071 175.582 174.600 -0.149 0.000 1.162 341 S CA -0.610 57.495 58.200 -0.158 0.000 0.951 341 S CB 1.041 64.232 63.200 -0.014 0.000 1.108 341 S HN 0.386 nan 8.310 nan 0.000 0.464 342 T N 3.586 118.187 114.554 0.079 0.000 2.746 342 T HA -0.071 4.289 4.350 0.017 0.000 0.267 342 T C 1.357 176.169 174.700 0.186 0.000 1.039 342 T CA 1.815 64.061 62.100 0.243 0.000 1.142 342 T CB -0.569 68.443 68.868 0.241 0.000 0.866 342 T HN 0.795 nan 8.240 nan 0.000 0.444 343 H N -1.055 117.972 119.070 -0.073 0.000 2.353 343 H HA -0.104 4.463 4.556 0.017 0.000 0.300 343 H C 2.213 177.481 175.328 -0.101 0.000 1.090 343 H CA 1.517 57.428 56.048 -0.230 0.000 1.327 343 H CB -0.135 29.179 29.762 -0.747 0.000 1.383 343 H HN 0.368 nan 8.280 nan 0.000 0.508 344 Y N 1.329 121.596 120.300 -0.055 0.000 2.097 344 Y HA -0.300 4.260 4.550 0.016 0.000 0.282 344 Y C 2.625 178.504 175.900 -0.036 0.000 1.152 344 Y CA 1.476 59.601 58.100 0.042 0.000 1.136 344 Y CB -0.508 37.931 38.460 -0.035 0.000 0.975 344 Y HN 0.152 nan 8.280 nan 0.000 0.498 345 A N -0.103 122.718 122.820 0.001 0.000 1.933 345 A HA -0.230 4.100 4.320 0.017 0.000 0.218 345 A C 2.231 179.748 177.584 -0.110 0.000 1.175 345 A CA 2.038 53.907 52.037 -0.280 0.000 0.628 345 A CB -0.854 17.615 19.000 -0.886 0.000 0.814 345 A HN 0.609 nan 8.150 nan 0.000 0.444 346 M N -0.079 119.592 119.600 0.118 0.000 2.175 346 M HA 0.057 4.548 4.480 0.017 0.000 0.264 346 M C 2.126 178.612 176.300 0.310 0.000 1.063 346 M CA 1.421 56.841 55.300 0.199 0.000 1.119 346 M CB -0.595 31.812 32.600 -0.321 0.000 1.377 346 M HN 0.383 nan 8.290 nan 0.000 0.415 347 A N -1.242 121.795 122.820 0.361 0.000 1.898 347 A HA -0.060 4.271 4.320 0.017 0.000 0.216 347 A C 2.181 179.750 177.584 -0.026 0.000 1.181 347 A CA 1.698 53.919 52.037 0.306 0.000 0.620 347 A CB -1.109 18.053 19.000 0.269 0.000 0.819 347 A HN 0.320 nan 8.150 nan 0.000 0.442 348 V N -1.763 118.009 119.914 -0.238 0.000 2.295 348 V HA -0.256 3.874 4.120 0.017 0.000 0.246 348 V C 2.220 178.304 176.094 -0.016 0.000 1.049 348 V CA 2.072 64.194 62.300 -0.296 0.000 1.024 348 V CB -0.831 30.710 31.823 -0.471 0.000 0.648 348 V HN 0.871 nan 8.190 nan 0.000 0.447 349 W N 0.901 122.134 121.300 -0.113 0.000 2.354 349 W HA -0.187 4.483 4.660 0.017 0.000 0.315 349 W C 2.549 179.101 176.519 0.054 0.000 1.206 349 W CA 1.851 59.188 57.345 -0.012 0.000 1.290 349 W CB -0.666 28.821 29.460 0.046 0.000 1.152 349 W HN 0.272 nan 8.180 nan 0.000 0.489 350 Q N -0.388 119.424 119.800 0.020 0.000 2.224 350 Q HA -0.182 4.168 4.340 0.017 0.000 0.203 350 Q C 2.121 178.126 176.000 0.009 0.000 0.970 350 Q CA 1.443 57.193 55.803 -0.089 0.000 0.865 350 Q CB -0.618 28.161 28.738 0.069 0.000 0.922 350 Q HN 0.305 nan 8.270 nan 0.000 0.445 351 L N 0.323 121.582 121.223 0.060 0.000 2.056 351 L HA -0.008 4.342 4.340 0.017 0.000 0.207 351 L C 2.071 179.014 176.870 0.121 0.000 1.078 351 L CA 2.174 57.070 54.840 0.094 0.000 0.749 351 L CB -0.949 41.156 42.059 0.076 0.000 0.901 351 L HN 0.117 nan 8.230 nan 0.000 0.433 352 G N -1.363 107.495 108.800 0.097 0.000 2.422 352 G HA2 -0.262 3.708 3.960 0.017 0.000 0.218 352 G HA3 -0.262 3.708 3.960 0.017 0.000 0.218 352 G C 1.467 176.466 174.900 0.165 0.000 1.146 352 G CA 0.753 45.935 45.100 0.137 0.000 0.769 352 G HN 0.544 nan 8.290 nan 0.000 0.547 353 Q N 0.079 119.913 119.800 0.056 0.000 2.119 353 Q HA 0.055 4.405 4.340 0.017 0.000 0.201 353 Q C 3.027 179.052 176.000 0.041 0.000 0.972 353 Q CA 1.081 56.898 55.803 0.022 0.000 0.847 353 Q CB -0.229 28.422 28.738 -0.145 0.000 0.903 353 Q HN 0.475 nan 8.270 nan 0.000 0.433 354 A N 0.339 123.183 122.820 0.040 0.000 1.877 354 A HA -0.151 4.180 4.320 0.017 0.000 0.216 354 A C 2.315 179.929 177.584 0.050 0.000 1.186 354 A CA 1.409 53.471 52.037 0.041 0.000 0.620 354 A CB -0.726 18.306 19.000 0.054 0.000 0.822 354 A HN 0.214 nan 8.150 nan 0.000 0.443 355 V N -0.161 119.818 119.914 0.107 0.000 2.358 355 V HA -0.229 3.902 4.120 0.017 0.000 0.246 355 V C 3.059 179.147 176.094 -0.010 0.000 1.047 355 V CA 1.843 64.204 62.300 0.101 0.000 1.035 355 V CB -1.233 30.741 31.823 0.252 0.000 0.658 355 V HN 0.621 nan 8.190 nan 0.000 0.452 356 A N -0.407 122.461 122.820 0.079 0.000 1.908 356 A HA -0.198 4.132 4.320 0.017 0.000 0.218 356 A C 2.247 179.735 177.584 -0.160 0.000 1.181 356 A CA 1.943 53.904 52.037 -0.127 0.000 0.627 356 A CB -0.522 18.570 19.000 0.153 0.000 0.818 356 A HN 0.496 nan 8.150 nan 0.000 0.445 357 L N -1.026 120.160 121.223 -0.062 0.000 2.027 357 L HA -0.142 4.208 4.340 0.017 0.000 0.206 357 L C 3.060 179.879 176.870 -0.085 0.000 1.074 357 L CA 0.997 55.803 54.840 -0.057 0.000 0.745 357 L CB -0.437 41.609 42.059 -0.021 0.000 0.898 357 L HN 0.425 nan 8.230 nan 0.000 0.433 358 A N -0.341 122.430 122.820 -0.083 0.000 2.076 358 A HA -0.203 4.128 4.320 0.017 0.000 0.220 358 A C 2.315 179.817 177.584 -0.137 0.000 1.160 358 A CA 1.358 53.342 52.037 -0.088 0.000 0.653 358 A CB -0.473 18.487 19.000 -0.066 0.000 0.801 358 A HN 0.340 nan 8.150 nan 0.000 0.455 359 R N -0.884 119.485 120.500 -0.219 0.000 2.119 359 R HA -0.009 4.341 4.340 0.017 0.000 0.222 359 R C 1.968 178.137 176.300 -0.219 0.000 1.088 359 R CA 1.124 57.048 56.100 -0.294 0.000 0.984 359 R CB -0.308 29.657 30.300 -0.559 0.000 0.884 359 R HN 0.420 nan 8.270 nan 0.000 0.447 360 V N 1.142 120.952 119.914 -0.174 0.000 2.261 360 V HA -0.239 3.891 4.120 0.017 0.000 0.246 360 V C 1.057 177.100 176.094 -0.084 0.000 1.047 360 V CA 1.608 63.840 62.300 -0.113 0.000 1.015 360 V CB -0.337 31.440 31.823 -0.077 0.000 0.642 360 V HN 0.300 nan 8.190 nan 0.000 0.446 361 Q N 0.000 119.755 119.800 -0.075 0.000 2.315 361 Q HA 0.000 4.350 4.340 0.017 0.000 0.214 361 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 361 Q CB 0.000 28.711 28.738 -0.046 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481