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 3cxh_1_O DATA FIRST_RESID 62 DATA SEQUENCE MTAAEHGLHA PAYAWSHNGP FETFDHASIR RGYQVYREVC AACHSLDRVA DATA SEQUENCE WRTLVGVSHT NEEVRNMAEE FEYDDEPDEQ GNPKKRPGKL SDYIPGPYPN DATA SEQUENCE EQAARAANQG ALPPDLSLIV KARHGGCDYI FSLLTGYPDE PPAGVALPPG DATA SEQUENCE SNYNPYFPGG SIAMARVLFD DMVEYEDGTP ATTSQMAKDV TTFLNWCAEP DATA SEQUENCE EHDERKRLGL KTVIILSSLY LLSIWVKKFK WAGIKTRKFV FNPPKP 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 62 M HA 0.000 nan 4.480 nan 0.000 0.227 62 M C 0.000 176.309 176.300 0.015 0.000 1.140 62 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 62 M CB 0.000 32.323 32.600 -0.462 0.000 1.302 63 T N 1.358 115.914 114.554 0.003 0.000 2.860 63 T HA 0.538 4.889 4.350 0.001 0.000 0.299 63 T C 1.149 175.924 174.700 0.125 0.000 1.045 63 T CA 0.079 62.215 62.100 0.061 0.000 1.071 63 T CB 1.288 70.177 68.868 0.034 0.000 0.985 63 T HN 0.822 nan 8.240 nan 0.000 0.537 64 A N 2.203 125.099 122.820 0.126 0.000 1.892 64 A HA 0.045 4.366 4.320 0.001 0.000 0.218 64 A C 2.705 180.358 177.584 0.116 0.000 1.188 64 A CA 2.236 54.350 52.037 0.128 0.000 0.631 64 A CB -1.624 17.420 19.000 0.073 0.000 0.822 64 A HN 1.334 nan 8.150 nan 0.000 0.447 65 A N -0.326 122.547 122.820 0.088 0.000 1.883 65 A HA -0.223 4.098 4.320 0.001 0.000 0.217 65 A C 1.928 179.544 177.584 0.053 0.000 1.186 65 A CA 1.856 53.943 52.037 0.084 0.000 0.624 65 A CB -0.625 18.431 19.000 0.093 0.000 0.822 65 A HN 0.663 nan 8.150 nan 0.000 0.444 66 E N -1.374 118.841 120.200 0.024 0.000 2.106 66 E HA -0.181 4.170 4.350 0.001 0.000 0.192 66 E C 2.076 178.641 176.600 -0.059 0.000 0.984 66 E CA 1.064 57.440 56.400 -0.040 0.000 0.806 66 E CB -0.266 29.382 29.700 -0.087 0.000 0.750 66 E HN 0.681 nan 8.360 nan 0.000 0.458 67 H N -0.122 118.930 119.070 -0.030 0.000 2.321 67 H HA 0.009 4.566 4.556 0.002 0.000 0.300 67 H C 1.079 176.385 175.328 -0.037 0.000 1.087 67 H CA 1.614 57.640 56.048 -0.037 0.000 1.319 67 H CB -0.071 29.680 29.762 -0.017 0.000 1.379 67 H HN 0.252 nan 8.280 nan 0.000 0.501 68 G N -0.068 108.809 108.800 0.128 0.000 2.712 68 G HA2 -0.193 3.768 3.960 0.001 0.000 0.686 68 G HA3 -0.193 3.768 3.960 0.001 0.000 0.686 68 G C -0.560 174.395 174.900 0.092 0.000 1.181 68 G CA -0.210 44.933 45.100 0.071 0.000 0.762 68 G HN 0.334 nan 8.290 nan 0.000 0.641 69 L N 2.943 124.180 121.223 0.022 0.000 2.455 69 L HA 0.188 4.529 4.340 0.001 0.000 0.272 69 L C 1.451 178.457 176.870 0.227 0.000 1.174 69 L CA -0.618 54.227 54.840 0.008 0.000 0.869 69 L CB 0.605 42.461 42.059 -0.339 0.000 1.130 69 L HN 0.841 nan 8.230 nan 0.000 0.474 70 H N 4.602 123.756 119.070 0.139 0.000 2.886 70 H HA 0.140 4.697 4.556 0.001 0.000 0.329 70 H C -0.510 175.017 175.328 0.332 0.000 1.044 70 H CA -0.297 55.862 56.048 0.185 0.000 1.456 70 H CB 1.177 30.989 29.762 0.083 0.000 1.464 70 H HN 0.728 nan 8.280 nan 0.000 0.573 71 A N 8.096 130.777 122.820 -0.232 0.000 2.362 71 A HA 0.302 4.623 4.320 0.001 0.000 0.276 71 A C -2.123 175.239 177.584 -0.371 0.000 1.153 71 A CA -1.421 50.542 52.037 -0.123 0.000 0.813 71 A CB 0.119 19.126 19.000 0.011 0.000 1.081 71 A HN 0.654 nan 8.150 nan 0.000 0.507 72 P HA 0.282 nan 4.420 nan 0.000 0.272 72 P C -0.413 176.836 177.300 -0.085 0.000 1.240 72 P CA -0.132 62.917 63.100 -0.085 0.000 0.791 72 P CB 0.906 32.516 31.700 -0.150 0.000 0.978 73 A N 2.119 124.887 122.820 -0.086 0.000 2.316 73 A HA 0.397 4.718 4.320 0.001 0.000 0.311 73 A C -0.535 176.962 177.584 -0.145 0.000 1.339 73 A CA -0.422 51.614 52.037 -0.002 0.000 0.960 73 A CB -0.784 18.249 19.000 0.056 0.000 1.152 73 A HN 0.404 nan 8.150 nan 0.000 0.547 74 Y N 1.123 121.403 120.300 -0.033 0.000 2.316 74 Y HA 0.394 4.945 4.550 0.002 0.000 0.324 74 Y C 1.140 176.843 175.900 -0.328 0.000 1.267 74 Y CA 0.158 58.066 58.100 -0.321 0.000 1.311 74 Y CB 1.294 39.303 38.460 -0.751 0.000 1.267 74 Y HN 0.700 nan 8.280 nan 0.000 0.516 75 A N 2.785 125.466 122.820 -0.232 0.000 3.056 75 A HA 0.186 4.507 4.320 0.001 0.000 0.274 75 A C -1.216 176.223 177.584 -0.242 0.000 1.661 75 A CA -0.624 51.315 52.037 -0.163 0.000 1.363 75 A CB -1.333 17.599 19.000 -0.114 0.000 1.139 75 A HN 0.710 nan 8.150 nan 0.000 0.598 76 W N 0.996 122.200 121.300 -0.160 0.000 2.251 76 W HA 0.187 4.847 4.660 0.000 0.000 0.327 76 W C 1.474 177.817 176.519 -0.293 0.000 1.361 76 W CA 0.500 57.642 57.345 -0.340 0.000 1.234 76 W CB 0.457 29.549 29.460 -0.612 0.000 1.212 76 W HN 0.737 nan 8.180 nan 0.000 0.557 77 S N 0.715 116.406 115.700 -0.016 0.000 2.547 77 S HA -0.248 4.223 4.470 0.001 0.000 0.235 77 S C 0.969 175.653 174.600 0.141 0.000 0.980 77 S CA 1.339 59.577 58.200 0.063 0.000 0.941 77 S CB -0.793 62.466 63.200 0.097 0.000 0.763 77 S HN 0.715 nan 8.310 nan 0.000 0.532 78 H N -0.761 118.459 119.070 0.250 0.000 2.586 78 H HA 0.435 4.991 4.556 0.001 0.000 0.273 78 H C -0.004 175.424 175.328 0.166 0.000 0.997 78 H CA -0.760 55.398 56.048 0.183 0.000 1.177 78 H CB -0.881 28.930 29.762 0.081 0.000 1.471 78 H HN 0.351 nan 8.280 nan 0.000 0.538 79 N N 1.391 120.173 118.700 0.137 0.000 2.401 79 N HA 0.413 5.153 4.740 0.001 0.000 0.255 79 N C -0.489 175.068 175.510 0.078 0.000 1.110 79 N CA 0.225 53.351 53.050 0.127 0.000 0.949 79 N CB 0.821 39.383 38.487 0.126 0.000 1.110 79 N HN 0.669 nan 8.380 nan 0.000 0.490 80 G N 2.910 111.728 108.800 0.030 0.000 2.312 80 G HA2 -0.073 3.888 3.960 0.001 0.000 0.322 80 G HA3 -0.073 3.888 3.960 0.001 0.000 0.322 80 G C -2.331 172.476 174.900 -0.156 0.000 1.645 80 G CA -0.879 44.191 45.100 -0.050 0.000 0.919 80 G HN 0.241 nan 8.290 nan 0.000 0.699 81 P HA -0.103 nan 4.420 nan 0.000 0.217 81 P C 1.094 178.102 177.300 -0.488 0.000 1.148 81 P CA 1.385 64.163 63.100 -0.536 0.000 0.828 81 P CB -0.035 31.161 31.700 -0.840 0.000 0.783 82 F N -0.770 119.175 119.950 -0.009 0.000 2.664 82 F HA 0.212 4.739 4.527 0.000 0.000 0.303 82 F C 0.938 176.748 175.800 0.016 0.000 1.092 82 F CA -0.434 57.564 58.000 -0.004 0.000 1.305 82 F CB -0.012 38.992 39.000 0.007 0.000 1.054 82 F HN -0.242 nan 8.300 nan 0.000 0.565 83 E N 1.465 121.747 120.200 0.138 0.000 2.175 83 E HA 0.253 4.604 4.350 0.001 0.000 0.278 83 E C 0.338 177.040 176.600 0.170 0.000 0.969 83 E CA -0.263 56.233 56.400 0.160 0.000 0.796 83 E CB 1.401 31.203 29.700 0.170 0.000 1.104 83 E HN 0.101 nan 8.360 nan 0.000 0.395 84 T N -0.750 113.919 114.554 0.191 0.000 2.810 84 T HA 0.496 4.847 4.350 0.001 0.000 0.277 84 T C 0.531 175.369 174.700 0.231 0.000 0.973 84 T CA -0.577 61.654 62.100 0.219 0.000 0.949 84 T CB 0.350 69.369 68.868 0.252 0.000 1.075 84 T HN 0.257 nan 8.240 nan 0.000 0.537 85 F N 0.446 120.510 119.950 0.191 0.000 2.378 85 F HA 0.292 4.820 4.527 0.002 0.000 0.319 85 F C 1.197 177.033 175.800 0.060 0.000 1.155 85 F CA -0.772 57.226 58.000 -0.003 0.000 1.157 85 F CB 0.656 39.465 39.000 -0.318 0.000 1.252 85 F HN 0.557 nan 8.300 nan 0.000 0.550 86 D N 1.034 121.612 120.400 0.298 0.000 2.380 86 D HA 0.050 4.691 4.640 0.001 0.000 0.230 86 D C 0.948 177.281 176.300 0.054 0.000 1.154 86 D CA 0.102 54.216 54.000 0.190 0.000 0.859 86 D CB 0.217 41.116 40.800 0.164 0.000 1.045 86 D HN 0.479 nan 8.370 nan 0.000 0.495 87 H N 2.697 121.808 119.070 0.069 0.000 2.457 87 H HA -0.084 4.472 4.556 0.001 0.000 0.294 87 H C 1.576 176.862 175.328 -0.069 0.000 1.064 87 H CA 1.188 57.222 56.048 -0.023 0.000 1.330 87 H CB 0.431 30.169 29.762 -0.040 0.000 1.395 87 H HN 0.551 nan 8.280 nan 0.000 0.541 88 A N 0.326 123.171 122.820 0.042 0.000 1.930 88 A HA -0.155 4.166 4.320 0.001 0.000 0.217 88 A C 2.652 180.193 177.584 -0.072 0.000 1.175 88 A CA 1.627 53.644 52.037 -0.032 0.000 0.627 88 A CB -0.508 18.476 19.000 -0.026 0.000 0.815 88 A HN 0.324 nan 8.150 nan 0.000 0.443 89 S N -0.685 114.992 115.700 -0.038 0.000 2.406 89 S HA -0.035 4.436 4.470 0.001 0.000 0.228 89 S C 1.860 176.448 174.600 -0.020 0.000 1.020 89 S CA 1.013 59.194 58.200 -0.031 0.000 0.965 89 S CB -0.488 62.739 63.200 0.045 0.000 0.798 89 S HN 0.499 nan 8.310 nan 0.000 0.488 90 I N 1.134 121.663 120.570 -0.067 0.000 2.163 90 I HA -0.161 4.009 4.170 0.001 0.000 0.240 90 I C 2.779 178.901 176.117 0.008 0.000 1.081 90 I CA 1.402 62.672 61.300 -0.050 0.000 1.353 90 I CB -0.418 37.406 38.000 -0.293 0.000 1.054 90 I HN 0.311 nan 8.210 nan 0.000 0.407 91 R N 1.133 121.576 120.500 -0.095 0.000 2.091 91 R HA -0.196 4.144 4.340 0.001 0.000 0.238 91 R C 2.454 178.739 176.300 -0.026 0.000 1.136 91 R CA 1.620 57.634 56.100 -0.143 0.000 0.959 91 R CB -0.170 29.975 30.300 -0.259 0.000 0.856 91 R HN 0.243 nan 8.270 nan 0.000 0.437 92 R N -0.774 119.682 120.500 -0.074 0.000 2.092 92 R HA -0.049 4.292 4.340 0.001 0.000 0.231 92 R C 2.278 178.613 176.300 0.057 0.000 1.119 92 R CA 1.235 57.279 56.100 -0.094 0.000 0.970 92 R CB -0.323 29.706 30.300 -0.452 0.000 0.864 92 R HN 0.435 nan 8.270 nan 0.000 0.440 93 G N -0.331 108.489 108.800 0.033 0.000 2.408 93 G HA2 -0.320 3.640 3.960 0.001 0.000 0.217 93 G HA3 -0.320 3.640 3.960 0.001 0.000 0.217 93 G C 1.205 175.943 174.900 -0.270 0.000 1.150 93 G CA 0.502 45.632 45.100 0.049 0.000 0.776 93 G HN 0.374 nan 8.290 nan 0.000 0.542 94 Y N 0.901 120.831 120.300 -0.617 0.000 2.165 94 Y HA -0.197 4.353 4.550 0.001 0.000 0.286 94 Y C 2.891 178.649 175.900 -0.236 0.000 1.155 94 Y CA 2.348 59.926 58.100 -0.869 0.000 1.164 94 Y CB -0.291 37.931 38.460 -0.397 0.000 0.978 94 Y HN 0.322 nan 8.280 nan 0.000 0.513 95 Q N -0.446 119.345 119.800 -0.015 0.000 2.096 95 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 95 Q C 2.164 178.115 176.000 -0.081 0.000 0.982 95 Q CA 2.419 58.232 55.803 0.017 0.000 0.850 95 Q CB -0.234 28.622 28.738 0.196 0.000 0.901 95 Q HN 0.454 nan 8.270 nan 0.000 0.422 96 V N 0.346 120.254 119.914 -0.011 0.000 2.343 96 V HA -0.260 3.861 4.120 0.001 0.000 0.247 96 V C 1.995 178.037 176.094 -0.087 0.000 1.051 96 V CA 1.985 64.274 62.300 -0.017 0.000 1.036 96 V CB -0.867 31.003 31.823 0.078 0.000 0.654 96 V HN 0.501 nan 8.190 nan 0.000 0.451 97 Y N 1.816 121.973 120.300 -0.239 0.000 2.114 97 Y HA -0.271 4.280 4.550 0.001 0.000 0.284 97 Y C 2.710 178.465 175.900 -0.242 0.000 1.143 97 Y CA 2.355 60.325 58.100 -0.216 0.000 1.135 97 Y CB -0.339 37.970 38.460 -0.251 0.000 0.980 97 Y HN 0.142 nan 8.280 nan 0.000 0.499 98 R N 0.919 121.045 120.500 -0.623 0.000 2.091 98 R HA -0.154 4.186 4.340 0.001 0.000 0.238 98 R C 1.922 178.031 176.300 -0.318 0.000 1.136 98 R CA 2.416 58.203 56.100 -0.523 0.000 0.959 98 R CB -0.552 29.504 30.300 -0.407 0.000 0.856 98 R HN 0.583 nan 8.270 nan 0.000 0.437 99 E N -1.251 118.813 120.200 -0.226 0.000 2.318 99 E HA 0.012 4.363 4.350 0.001 0.000 0.193 99 E C 1.268 177.789 176.600 -0.131 0.000 0.998 99 E CA 0.880 57.196 56.400 -0.140 0.000 0.859 99 E CB 0.541 30.185 29.700 -0.094 0.000 0.812 99 E HN 0.172 nan 8.360 nan 0.000 0.492 100 V N -0.822 118.999 119.914 -0.154 0.000 3.250 100 V HA -0.056 4.065 4.120 0.001 0.000 0.240 100 V C 1.709 177.745 176.094 -0.097 0.000 1.275 100 V CA 0.465 62.705 62.300 -0.099 0.000 1.206 100 V CB 0.596 32.383 31.823 -0.060 0.000 0.976 100 V HN 0.353 nan 8.190 nan 0.000 0.467 101 C N 0.771 119.970 119.300 -0.169 0.000 2.513 101 C HA 0.376 4.837 4.460 0.001 0.000 0.292 101 C C 3.014 177.890 174.990 -0.191 0.000 1.359 101 C CA 0.269 59.241 59.018 -0.076 0.000 1.778 101 C CB -0.660 27.123 27.740 0.071 0.000 2.180 101 C HN 0.520 nan 8.230 nan 0.000 0.509 102 A N 1.601 124.027 122.820 -0.656 0.000 2.009 102 A HA -0.120 4.200 4.320 0.001 0.000 0.222 102 A C 2.306 179.750 177.584 -0.234 0.000 1.175 102 A CA 2.326 54.017 52.037 -0.577 0.000 0.651 102 A CB -0.917 17.681 19.000 -0.671 0.000 0.815 102 A HN 0.678 nan 8.150 nan 0.000 0.459 103 A N -2.209 120.498 122.820 -0.188 0.000 2.070 103 A HA -0.067 4.254 4.320 0.001 0.000 0.220 103 A C 1.927 179.406 177.584 -0.175 0.000 1.159 103 A CA 1.766 53.711 52.037 -0.153 0.000 0.656 103 A CB -0.674 18.272 19.000 -0.089 0.000 0.800 103 A HN 0.684 nan 8.150 nan 0.000 0.453 104 C N -2.629 116.609 119.300 -0.103 0.000 3.637 104 C HA 0.325 4.786 4.460 0.001 0.000 0.439 104 C C 0.428 175.365 174.990 -0.090 0.000 1.443 104 C CA -0.634 58.358 59.018 -0.043 0.000 2.037 104 C CB -0.432 27.267 27.740 -0.068 0.000 2.957 104 C HN 0.555 nan 8.230 nan 0.000 0.669 105 H N 1.515 120.627 119.070 0.070 0.000 2.489 105 H HA 0.430 4.987 4.556 0.001 0.000 0.343 105 H C -0.122 175.318 175.328 0.187 0.000 1.086 105 H CA 0.303 56.442 56.048 0.152 0.000 1.198 105 H CB 1.945 31.834 29.762 0.213 0.000 1.490 105 H HN 0.354 nan 8.280 nan 0.000 0.504 106 S N 2.166 118.026 115.700 0.267 0.000 2.693 106 S HA 0.385 4.856 4.470 0.001 0.000 0.276 106 S C 0.064 174.744 174.600 0.132 0.000 1.192 106 S CA -0.800 57.507 58.200 0.178 0.000 0.994 106 S CB 1.460 64.716 63.200 0.092 0.000 1.012 106 S HN 0.372 nan 8.310 nan 0.000 0.550 107 L N 1.407 122.649 121.223 0.032 0.000 2.669 107 L HA 0.396 4.737 4.340 0.001 0.000 0.273 107 L C 0.144 176.969 176.870 -0.074 0.000 1.441 107 L CA 0.018 54.798 54.840 -0.099 0.000 0.745 107 L CB 0.460 42.360 42.059 -0.265 0.000 1.044 107 L HN 0.696 nan 8.230 nan 0.000 0.523 108 D N 0.209 120.581 120.400 -0.046 0.000 2.228 108 D HA -0.154 4.486 4.640 0.001 0.000 0.203 108 D C 1.451 177.698 176.300 -0.088 0.000 0.988 108 D CA 1.192 55.157 54.000 -0.059 0.000 0.864 108 D CB 0.296 41.051 40.800 -0.075 0.000 0.928 108 D HN 0.490 nan 8.370 nan 0.000 0.469 109 R N 0.019 120.477 120.500 -0.071 0.000 2.317 109 R HA 0.169 4.510 4.340 0.001 0.000 0.208 109 R C 0.079 176.458 176.300 0.131 0.000 0.914 109 R CA 0.004 56.077 56.100 -0.044 0.000 1.060 109 R CB 0.701 30.943 30.300 -0.097 0.000 1.015 109 R HN -0.033 nan 8.270 nan 0.000 0.498 110 V N 1.827 121.798 119.914 0.094 0.000 2.350 110 V HA 0.446 4.567 4.120 0.001 0.000 0.276 110 V C 0.261 176.305 176.094 -0.083 0.000 1.028 110 V CA -0.953 61.336 62.300 -0.019 0.000 0.860 110 V CB 1.204 32.950 31.823 -0.127 0.000 0.990 110 V HN 0.219 nan 8.190 nan 0.000 0.453 111 A N 3.814 126.470 122.820 -0.273 0.000 2.310 111 A HA 0.510 4.831 4.320 0.001 0.000 0.299 111 A C 0.449 177.904 177.584 -0.216 0.000 1.147 111 A CA -0.506 51.189 52.037 -0.569 0.000 0.818 111 A CB 0.311 18.817 19.000 -0.825 0.000 1.096 111 A HN 0.909 nan 8.150 nan 0.000 0.495 112 W N 1.350 122.582 121.300 -0.113 0.000 2.304 112 W HA -0.338 4.322 4.660 0.001 0.000 0.315 112 W C 2.512 179.013 176.519 -0.030 0.000 1.233 112 W CA 2.122 59.442 57.345 -0.042 0.000 1.261 112 W CB -0.155 29.275 29.460 -0.049 0.000 1.150 112 W HN 0.880 nan 8.180 nan 0.000 0.494 113 R N 0.484 121.090 120.500 0.176 0.000 2.211 113 R HA -0.176 4.165 4.340 0.001 0.000 0.240 113 R C 1.680 178.053 176.300 0.123 0.000 1.144 113 R CA 1.883 58.046 56.100 0.105 0.000 0.992 113 R CB -1.712 28.611 30.300 0.039 0.000 0.869 113 R HN 0.296 nan 8.270 nan 0.000 0.462 114 T N -1.838 112.812 114.554 0.159 0.000 3.055 114 T HA 0.077 4.427 4.350 0.001 0.000 0.265 114 T C 1.622 176.544 174.700 0.371 0.000 1.111 114 T CA 0.206 62.476 62.100 0.284 0.000 1.118 114 T CB 0.032 69.081 68.868 0.303 0.000 0.909 114 T HN 0.080 nan 8.240 nan 0.000 0.501 115 L N 1.384 122.753 121.223 0.244 0.000 2.217 115 L HA 0.271 4.611 4.340 0.001 0.000 0.211 115 L C 1.044 177.951 176.870 0.062 0.000 1.107 115 L CA 0.423 55.309 54.840 0.077 0.000 0.783 115 L CB -0.539 41.567 42.059 0.079 0.000 0.919 115 L HN 0.165 nan 8.230 nan 0.000 0.442 116 V N 0.801 120.772 119.914 0.094 0.000 2.485 116 V HA 0.334 4.454 4.120 0.001 0.000 0.287 116 V C 1.389 177.512 176.094 0.049 0.000 1.022 116 V CA 0.853 63.193 62.300 0.067 0.000 1.067 116 V CB -0.022 31.838 31.823 0.061 0.000 0.967 116 V HN 0.668 nan 8.190 nan 0.000 0.479 117 G N 3.769 112.579 108.800 0.018 0.000 2.176 117 G HA2 -0.213 3.748 3.960 0.001 0.000 0.253 117 G HA3 -0.213 3.748 3.960 0.001 0.000 0.253 117 G C 0.339 175.220 174.900 -0.033 0.000 0.979 117 G CA 0.277 45.374 45.100 -0.005 0.000 0.641 117 G HN 0.678 nan 8.290 nan 0.000 0.530 118 V N -0.112 119.777 119.914 -0.041 0.000 3.058 118 V HA 0.301 4.422 4.120 0.001 0.000 0.233 118 V C 2.010 178.080 176.094 -0.040 0.000 1.255 118 V CA 2.328 64.599 62.300 -0.048 0.000 1.267 118 V CB 0.814 32.508 31.823 -0.216 0.000 1.049 118 V HN 1.063 nan 8.190 nan 0.000 0.486 119 S N -1.712 113.892 115.700 -0.160 0.000 2.744 119 S HA 0.345 4.815 4.470 0.001 0.000 0.265 119 S C 0.062 174.314 174.600 -0.580 0.000 1.065 119 S CA -0.234 57.788 58.200 -0.296 0.000 1.191 119 S CB 0.358 63.370 63.200 -0.313 0.000 1.150 119 S HN 0.602 nan 8.310 nan 0.000 0.646 120 H N 1.219 120.231 119.070 -0.097 0.000 3.017 120 H HA 0.630 5.187 4.556 0.001 0.000 0.346 120 H C -0.242 175.056 175.328 -0.050 0.000 1.286 120 H CA -0.258 55.746 56.048 -0.073 0.000 1.120 120 H CB 1.314 31.018 29.762 -0.097 0.000 1.860 120 H HN 0.242 nan 8.280 nan 0.000 0.542 121 T N -2.069 112.538 114.554 0.089 0.000 2.824 121 T HA 0.072 4.423 4.350 0.001 0.000 0.277 121 T C 1.267 175.989 174.700 0.037 0.000 0.975 121 T CA -0.644 61.480 62.100 0.039 0.000 0.966 121 T CB 0.965 69.845 68.868 0.020 0.000 1.054 121 T HN 0.703 nan 8.240 nan 0.000 0.533 122 N N 0.454 119.164 118.700 0.018 0.000 2.104 122 N HA -0.186 4.555 4.740 0.001 0.000 0.190 122 N C 1.474 176.978 175.510 -0.009 0.000 1.024 122 N CA 1.796 54.850 53.050 0.007 0.000 0.853 122 N CB -0.194 38.294 38.487 0.002 0.000 1.008 122 N HN 0.656 nan 8.380 nan 0.000 0.424 123 E N 1.025 121.220 120.200 -0.008 0.000 2.051 123 E HA -0.125 4.225 4.350 0.001 0.000 0.192 123 E C 1.911 178.494 176.600 -0.029 0.000 0.991 123 E CA 1.117 57.506 56.400 -0.019 0.000 0.799 123 E CB -0.318 29.375 29.700 -0.011 0.000 0.748 123 E HN 0.495 nan 8.360 nan 0.000 0.449 124 E N 0.010 120.206 120.200 -0.006 0.000 2.118 124 E HA -0.155 4.196 4.350 0.001 0.000 0.195 124 E C 2.007 178.555 176.600 -0.087 0.000 0.992 124 E CA 1.286 57.681 56.400 -0.008 0.000 0.804 124 E CB 0.012 29.760 29.700 0.081 0.000 0.741 124 E HN 0.072 nan 8.360 nan 0.000 0.458 125 V N 0.837 120.699 119.914 -0.087 0.000 2.379 125 V HA -0.189 3.932 4.120 0.001 0.000 0.245 125 V C 2.365 178.328 176.094 -0.218 0.000 1.044 125 V CA 1.431 63.648 62.300 -0.140 0.000 1.036 125 V CB -0.466 31.344 31.823 -0.021 0.000 0.664 125 V HN 0.197 nan 8.190 nan 0.000 0.453 126 R N 0.618 121.030 120.500 -0.146 0.000 2.083 126 R HA -0.207 4.134 4.340 0.001 0.000 0.237 126 R C 2.118 178.301 176.300 -0.195 0.000 1.137 126 R CA 2.378 58.380 56.100 -0.163 0.000 0.951 126 R CB -0.390 29.854 30.300 -0.093 0.000 0.851 126 R HN 0.666 nan 8.270 nan 0.000 0.434 127 N N -0.319 118.291 118.700 -0.150 0.000 2.188 127 N HA -0.130 4.610 4.740 0.001 0.000 0.184 127 N C 1.945 177.348 175.510 -0.178 0.000 1.018 127 N CA 1.372 54.343 53.050 -0.131 0.000 0.858 127 N CB -0.056 38.383 38.487 -0.079 0.000 0.989 127 N HN 0.203 nan 8.380 nan 0.000 0.426 128 M N 0.604 120.062 119.600 -0.236 0.000 2.117 128 M HA -0.109 4.372 4.480 0.001 0.000 0.262 128 M C 2.344 178.343 176.300 -0.502 0.000 1.065 128 M CA 1.222 56.361 55.300 -0.267 0.000 1.114 128 M CB -0.222 32.230 32.600 -0.246 0.000 1.361 128 M HN 0.262 nan 8.290 nan 0.000 0.408 129 A N 0.047 122.327 122.820 -0.899 0.000 1.930 129 A HA -0.144 4.177 4.320 0.001 0.000 0.217 129 A C 1.765 179.204 177.584 -0.241 0.000 1.175 129 A CA 1.395 52.802 52.037 -1.050 0.000 0.627 129 A CB -0.652 17.604 19.000 -1.239 0.000 0.815 129 A HN 0.521 nan 8.150 nan 0.000 0.443 130 E N -0.073 120.008 120.200 -0.198 0.000 2.515 130 E HA -0.120 4.231 4.350 0.001 0.000 0.201 130 E C 1.097 177.669 176.600 -0.046 0.000 1.071 130 E CA 0.523 56.881 56.400 -0.071 0.000 0.880 130 E CB -0.064 29.585 29.700 -0.084 0.000 0.828 130 E HN 0.709 nan 8.360 nan 0.000 0.540 131 E N -0.417 119.729 120.200 -0.089 0.000 2.478 131 E HA 0.034 4.385 4.350 0.001 0.000 0.194 131 E C -0.329 176.053 176.600 -0.364 0.000 1.045 131 E CA 0.110 56.364 56.400 -0.245 0.000 0.868 131 E CB 0.341 29.811 29.700 -0.383 0.000 0.885 131 E HN 0.080 nan 8.360 nan 0.000 0.505 132 F N 0.866 120.858 119.950 0.070 0.000 2.522 132 F HA 0.312 4.840 4.527 0.001 0.000 0.324 132 F C 0.587 176.460 175.800 0.122 0.000 1.077 132 F CA -0.989 57.066 58.000 0.091 0.000 0.944 132 F CB 1.487 40.582 39.000 0.159 0.000 1.175 132 F HN -0.283 nan 8.300 nan 0.000 0.468 133 E N 1.223 121.538 120.200 0.192 0.000 2.242 133 E HA 0.437 4.788 4.350 0.001 0.000 0.275 133 E C -1.622 174.990 176.600 0.020 0.000 1.002 133 E CA -0.670 55.827 56.400 0.160 0.000 0.841 133 E CB 1.907 31.658 29.700 0.085 0.000 1.109 133 E HN 0.506 nan 8.360 nan 0.000 0.394 134 Y N -0.001 120.375 120.300 0.126 0.000 2.581 134 Y HA 0.152 4.702 4.550 0.001 0.000 0.345 134 Y C -0.387 175.564 175.900 0.084 0.000 1.036 134 Y CA -1.256 56.914 58.100 0.116 0.000 1.042 134 Y CB 1.551 40.088 38.460 0.127 0.000 1.289 134 Y HN 0.365 nan 8.280 nan 0.000 0.471 135 D N 1.882 122.422 120.400 0.233 0.000 2.401 135 D HA 0.031 4.672 4.640 0.001 0.000 0.254 135 D C -0.509 175.875 176.300 0.140 0.000 1.192 135 D CA 0.483 54.572 54.000 0.147 0.000 0.885 135 D CB 0.923 41.791 40.800 0.114 0.000 1.147 135 D HN 0.465 nan 8.370 nan 0.000 0.478 136 D N 0.729 121.192 120.400 0.104 0.000 2.478 136 D HA 0.151 4.792 4.640 0.001 0.000 0.263 136 D C -0.345 175.991 176.300 0.061 0.000 1.153 136 D CA -0.489 53.559 54.000 0.080 0.000 1.038 136 D CB 1.049 41.890 40.800 0.069 0.000 1.120 136 D HN 0.038 nan 8.370 nan 0.000 0.564 137 E N 0.617 120.845 120.200 0.048 0.000 2.338 137 E HA 0.261 4.612 4.350 0.001 0.000 0.272 137 E C -2.020 174.600 176.600 0.035 0.000 1.029 137 E CA -1.415 55.008 56.400 0.038 0.000 0.872 137 E CB 0.786 30.505 29.700 0.031 0.000 1.015 137 E HN 0.163 nan 8.360 nan 0.000 0.417 138 P HA -0.011 nan 4.420 nan 0.000 0.267 138 P C -0.634 176.680 177.300 0.023 0.000 1.200 138 P CA -0.327 62.789 63.100 0.028 0.000 0.772 138 P CB 0.494 32.209 31.700 0.025 0.000 0.855 139 D N 1.220 121.633 120.400 0.022 0.000 2.312 139 D HA -0.079 4.562 4.640 0.001 0.000 0.244 139 D C 1.160 177.469 176.300 0.016 0.000 1.328 139 D CA 0.006 54.017 54.000 0.018 0.000 0.965 139 D CB -0.044 40.766 40.800 0.017 0.000 1.140 139 D HN 0.297 nan 8.370 nan 0.000 0.523 140 E N -1.032 119.176 120.200 0.014 0.000 2.265 140 E HA -0.163 4.187 4.350 0.001 0.000 0.196 140 E C 1.642 178.249 176.600 0.011 0.000 0.996 140 E CA 0.896 57.303 56.400 0.012 0.000 0.832 140 E CB -0.114 29.592 29.700 0.010 0.000 0.756 140 E HN 0.474 nan 8.360 nan 0.000 0.491 141 Q N -0.763 119.045 119.800 0.012 0.000 2.424 141 Q HA 0.075 4.415 4.340 0.001 0.000 0.204 141 Q C 1.193 177.200 176.000 0.012 0.000 0.933 141 Q CA 0.778 56.588 55.803 0.011 0.000 0.929 141 Q CB 0.939 29.683 28.738 0.011 0.000 1.037 141 Q HN 0.440 nan 8.270 nan 0.000 0.511 142 G N 1.229 110.037 108.800 0.014 0.000 2.176 142 G HA2 -0.235 3.726 3.960 0.001 0.000 0.232 142 G HA3 -0.235 3.726 3.960 0.001 0.000 0.232 142 G C -0.095 174.815 174.900 0.017 0.000 0.986 142 G CA 0.015 45.124 45.100 0.015 0.000 0.643 142 G HN 0.391 nan 8.290 nan 0.000 0.522 143 N N 2.427 121.137 118.700 0.017 0.000 2.529 143 N HA 0.513 5.253 4.740 0.001 0.000 0.278 143 N C -2.125 173.398 175.510 0.022 0.000 1.146 143 N CA -1.065 51.996 53.050 0.018 0.000 0.980 143 N CB 1.428 39.925 38.487 0.016 0.000 1.124 143 N HN 0.140 nan 8.380 nan 0.000 0.458 144 P HA 0.047 nan 4.420 nan 0.000 0.268 144 P C -1.265 176.054 177.300 0.032 0.000 1.205 144 P CA 0.115 63.233 63.100 0.030 0.000 0.771 144 P CB 0.655 32.373 31.700 0.030 0.000 0.858 145 K N 0.941 121.364 120.400 0.039 0.000 2.502 145 K HA 0.543 4.863 4.320 0.001 0.000 0.257 145 K C -0.699 175.934 176.600 0.056 0.000 0.938 145 K CA -1.192 55.119 56.287 0.041 0.000 0.819 145 K CB 1.814 34.335 32.500 0.036 0.000 1.333 145 K HN 0.050 nan 8.250 nan 0.000 0.434 146 K N 1.592 122.027 120.400 0.059 0.000 2.177 146 K HA 0.493 4.814 4.320 0.001 0.000 0.238 146 K C -0.273 176.378 176.600 0.085 0.000 1.015 146 K CA -0.680 55.655 56.287 0.081 0.000 0.922 146 K CB 1.400 33.944 32.500 0.073 0.000 1.127 146 K HN 0.929 nan 8.250 nan 0.000 0.469 147 R N -0.827 119.746 120.500 0.121 0.000 2.663 147 R HA 0.429 4.770 4.340 0.001 0.000 0.267 147 R C -2.967 173.429 176.300 0.160 0.000 1.038 147 R CA -1.630 54.536 56.100 0.110 0.000 0.886 147 R CB 1.288 31.642 30.300 0.089 0.000 1.249 147 R HN 0.255 nan 8.270 nan 0.000 0.463 148 P HA 0.094 nan 4.420 nan 0.000 0.271 148 P C 0.058 177.444 177.300 0.144 0.000 1.216 148 P CA 0.105 63.285 63.100 0.133 0.000 0.776 148 P CB 0.946 32.676 31.700 0.050 0.000 0.881 149 G N 2.979 111.935 108.800 0.260 0.000 2.664 149 G HA2 0.295 4.255 3.960 0.001 0.000 0.242 149 G HA3 0.295 4.255 3.960 0.001 0.000 0.242 149 G C -0.209 174.606 174.900 -0.142 0.000 1.225 149 G CA -0.411 44.698 45.100 0.014 0.000 0.849 149 G HN 0.602 nan 8.290 nan 0.000 0.581 150 K N -0.008 120.254 120.400 -0.230 0.000 2.409 150 K HA 0.464 4.785 4.320 0.001 0.000 0.252 150 K C 0.924 177.463 176.600 -0.101 0.000 1.036 150 K CA -1.079 55.114 56.287 -0.157 0.000 0.871 150 K CB 1.484 33.919 32.500 -0.108 0.000 1.374 150 K HN 0.200 nan 8.250 nan 0.000 0.459 151 L N 0.932 122.119 121.223 -0.059 0.000 2.187 151 L HA -0.213 4.128 4.340 0.001 0.000 0.213 151 L C 2.279 179.169 176.870 0.033 0.000 1.100 151 L CA 1.832 56.688 54.840 0.026 0.000 0.765 151 L CB -0.616 41.447 42.059 0.006 0.000 0.904 151 L HN 0.860 nan 8.230 nan 0.000 0.437 152 S N -2.467 113.217 115.700 -0.027 0.000 2.522 152 S HA -0.007 4.463 4.470 0.001 0.000 0.227 152 S C 0.681 175.209 174.600 -0.120 0.000 0.986 152 S CA -0.118 58.041 58.200 -0.069 0.000 0.929 152 S CB -0.332 62.842 63.200 -0.044 0.000 0.769 152 S HN 0.287 nan 8.310 nan 0.000 0.529 153 D N 0.719 121.083 120.400 -0.060 0.000 2.383 153 D HA 0.300 4.941 4.640 0.001 0.000 0.248 153 D C -0.754 175.499 176.300 -0.077 0.000 1.170 153 D CA -0.015 53.957 54.000 -0.047 0.000 0.977 153 D CB 0.408 40.996 40.800 -0.353 0.000 1.120 153 D HN 0.281 nan 8.370 nan 0.000 0.481 154 Y N -0.134 120.204 120.300 0.063 0.000 2.387 154 Y HA 0.303 4.854 4.550 0.001 0.000 0.330 154 Y C 0.809 176.584 175.900 -0.208 0.000 1.133 154 Y CA -0.839 57.199 58.100 -0.105 0.000 1.152 154 Y CB 0.924 39.355 38.460 -0.048 0.000 1.215 154 Y HN 0.098 nan 8.280 nan 0.000 0.466 155 I N 6.387 126.671 120.570 -0.476 0.000 2.845 155 I HA -0.055 4.116 4.170 0.001 0.000 0.290 155 I C -1.882 174.107 176.117 -0.215 0.000 1.202 155 I CA -1.310 59.600 61.300 -0.650 0.000 1.406 155 I CB -0.069 37.543 38.000 -0.647 0.000 1.383 155 I HN 0.283 nan 8.210 nan 0.000 0.549 156 P HA 0.048 nan 4.420 nan 0.000 0.268 156 P C 0.080 177.286 177.300 -0.157 0.000 1.205 156 P CA -0.113 62.864 63.100 -0.205 0.000 0.771 156 P CB 0.746 32.193 31.700 -0.420 0.000 0.858 157 G N 3.199 111.950 108.800 -0.082 0.000 2.504 157 G HA2 0.355 4.316 3.960 0.001 0.000 0.288 157 G HA3 0.355 4.316 3.960 0.001 0.000 0.288 157 G C -1.160 173.669 174.900 -0.119 0.000 1.182 157 G CA -1.105 43.961 45.100 -0.058 0.000 0.894 157 G HN 0.364 nan 8.290 nan 0.000 0.521 158 P HA 0.037 nan 4.420 nan 0.000 0.224 158 P C -0.563 176.429 177.300 -0.514 0.000 1.157 158 P CA 0.821 63.635 63.100 -0.476 0.000 0.799 158 P CB 0.254 31.460 31.700 -0.824 0.000 0.809 159 Y N 0.181 120.486 120.300 0.009 0.000 2.429 159 Y HA 0.354 4.905 4.550 0.001 0.000 0.342 159 Y C -0.833 175.068 175.900 0.002 0.000 1.004 159 Y CA -2.344 55.757 58.100 0.002 0.000 1.075 159 Y CB 0.827 39.283 38.460 -0.006 0.000 1.214 159 Y HN -0.233 nan 8.280 nan 0.000 0.455 160 P HA -0.061 nan 4.420 nan 0.000 0.221 160 P C -0.850 176.495 177.300 0.076 0.000 1.150 160 P CA 1.224 64.377 63.100 0.088 0.000 0.800 160 P CB 0.423 32.165 31.700 0.070 0.000 0.787 161 N N -2.183 116.568 118.700 0.085 0.000 3.106 161 N HA 0.066 4.807 4.740 0.001 0.000 0.253 161 N C 0.525 176.050 175.510 0.024 0.000 1.506 161 N CA -0.816 52.263 53.050 0.047 0.000 0.876 161 N CB 0.537 39.038 38.487 0.024 0.000 1.452 161 N HN -0.295 nan 8.380 nan 0.000 0.542 162 E N -0.626 119.575 120.200 0.001 0.000 2.077 162 E HA -0.255 4.096 4.350 0.001 0.000 0.193 162 E C 0.975 177.531 176.600 -0.073 0.000 0.989 162 E CA 1.639 58.021 56.400 -0.030 0.000 0.800 162 E CB 0.032 29.721 29.700 -0.017 0.000 0.746 162 E HN 0.576 nan 8.360 nan 0.000 0.452 163 Q N 0.235 120.004 119.800 -0.053 0.000 2.061 163 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 163 Q C 2.046 177.985 176.000 -0.102 0.000 0.984 163 Q CA 1.921 57.686 55.803 -0.063 0.000 0.846 163 Q CB -0.386 28.330 28.738 -0.035 0.000 0.902 163 Q HN 0.388 nan 8.270 nan 0.000 0.421 164 A N 0.523 123.286 122.820 -0.095 0.000 1.933 164 A HA -0.098 4.223 4.320 0.001 0.000 0.218 164 A C 2.254 179.611 177.584 -0.377 0.000 1.175 164 A CA 1.697 53.659 52.037 -0.125 0.000 0.628 164 A CB -1.014 17.984 19.000 -0.003 0.000 0.814 164 A HN 0.385 nan 8.150 nan 0.000 0.444 165 A N -0.038 122.452 122.820 -0.549 0.000 1.858 165 A HA -0.177 4.144 4.320 0.001 0.000 0.216 165 A C 2.248 179.486 177.584 -0.576 0.000 1.190 165 A CA 1.570 52.980 52.037 -1.044 0.000 0.617 165 A CB -0.501 18.165 19.000 -0.556 0.000 0.827 165 A HN 0.543 nan 8.150 nan 0.000 0.443 166 R N -0.564 119.756 120.500 -0.301 0.000 2.120 166 R HA -0.061 4.280 4.340 0.001 0.000 0.234 166 R C 2.411 178.613 176.300 -0.164 0.000 1.123 166 R CA 1.083 57.072 56.100 -0.185 0.000 0.975 166 R CB -0.450 29.783 30.300 -0.111 0.000 0.866 166 R HN 0.524 nan 8.270 nan 0.000 0.446 167 A N 1.247 123.965 122.820 -0.170 0.000 1.933 167 A HA -0.054 4.267 4.320 0.001 0.000 0.218 167 A C 2.155 179.671 177.584 -0.114 0.000 1.175 167 A CA 1.590 53.557 52.037 -0.117 0.000 0.628 167 A CB -0.360 18.584 19.000 -0.093 0.000 0.814 167 A HN 0.367 nan 8.150 nan 0.000 0.444 168 A N -1.082 121.630 122.820 -0.180 0.000 2.259 168 A HA 0.150 4.471 4.320 0.001 0.000 0.208 168 A C 0.866 178.394 177.584 -0.093 0.000 1.201 168 A CA 0.418 52.387 52.037 -0.114 0.000 0.824 168 A CB -0.203 18.740 19.000 -0.094 0.000 0.838 168 A HN 0.489 nan 8.150 nan 0.000 0.485 169 N N 0.138 118.768 118.700 -0.116 0.000 2.390 169 N HA 0.038 4.779 4.740 0.001 0.000 0.259 169 N C -0.770 174.703 175.510 -0.060 0.000 1.395 169 N CA -0.107 52.894 53.050 -0.081 0.000 0.852 169 N CB 0.670 39.096 38.487 -0.102 0.000 1.371 169 N HN 0.203 nan 8.380 nan 0.000 0.491 170 Q N -0.179 119.589 119.800 -0.052 0.000 2.468 170 Q HA -0.211 4.130 4.340 0.001 0.000 0.289 170 Q C 0.976 176.956 176.000 -0.035 0.000 1.299 170 Q CA 1.250 57.031 55.803 -0.036 0.000 0.838 170 Q CB -1.979 26.745 28.738 -0.022 0.000 1.195 170 Q HN 0.757 nan 8.270 nan 0.000 0.456 171 G N -2.196 106.575 108.800 -0.049 0.000 2.241 171 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 171 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 171 G C 0.335 175.211 174.900 -0.040 0.000 0.998 171 G CA 0.315 45.390 45.100 -0.041 0.000 0.621 171 G HN 1.229 nan 8.290 nan 0.000 0.519 172 A N -0.169 122.625 122.820 -0.043 0.000 2.322 172 A HA 0.786 5.107 4.320 0.001 0.000 0.269 172 A C -0.192 177.358 177.584 -0.057 0.000 1.094 172 A CA 0.149 52.166 52.037 -0.033 0.000 0.807 172 A CB 1.160 20.146 19.000 -0.025 0.000 1.047 172 A HN 1.435 nan 8.150 nan 0.000 0.487 173 L N 3.001 124.205 121.223 -0.030 0.000 2.316 173 L HA 0.556 4.897 4.340 0.001 0.000 0.280 173 L C -2.481 174.387 176.870 -0.003 0.000 1.006 173 L CA -1.764 53.055 54.840 -0.036 0.000 0.836 173 L CB 1.420 43.471 42.059 -0.013 0.000 1.221 173 L HN 0.365 nan 8.230 nan 0.000 0.418 174 P HA 0.278 nan 4.420 nan 0.000 0.276 174 P C -2.499 174.859 177.300 0.097 0.000 1.264 174 P CA -0.842 62.210 63.100 -0.080 0.000 0.769 174 P CB 0.104 31.546 31.700 -0.429 0.000 0.840 175 P HA 0.043 nan 4.420 nan 0.000 0.272 175 P C -0.373 177.094 177.300 0.278 0.000 1.230 175 P CA -0.074 63.151 63.100 0.208 0.000 0.788 175 P CB 0.764 32.568 31.700 0.173 0.000 0.949 176 D N 0.536 121.031 120.400 0.157 0.000 2.424 176 D HA 0.047 4.688 4.640 0.001 0.000 0.244 176 D C 0.798 177.139 176.300 0.069 0.000 1.134 176 D CA -0.079 53.992 54.000 0.118 0.000 0.881 176 D CB 0.191 41.019 40.800 0.046 0.000 1.191 176 D HN 0.233 nan 8.370 nan 0.000 0.445 177 L N 2.612 123.851 121.223 0.026 0.000 2.628 177 L HA 0.092 4.433 4.340 0.001 0.000 0.229 177 L C 1.835 178.629 176.870 -0.127 0.000 1.137 177 L CA -0.170 54.635 54.840 -0.058 0.000 0.909 177 L CB 0.014 42.014 42.059 -0.099 0.000 1.137 177 L HN 0.372 nan 8.230 nan 0.000 0.470 178 S N 0.722 116.342 115.700 -0.132 0.000 2.440 178 S HA -0.081 4.390 4.470 0.001 0.000 0.238 178 S C 1.351 175.837 174.600 -0.191 0.000 1.010 178 S CA 1.100 59.186 58.200 -0.191 0.000 0.972 178 S CB 0.014 63.118 63.200 -0.160 0.000 0.774 178 S HN 0.262 nan 8.310 nan 0.000 0.501 179 L N -0.456 120.686 121.223 -0.135 0.000 3.298 179 L HA 0.461 4.802 4.340 0.001 0.000 0.296 179 L C 1.038 177.852 176.870 -0.093 0.000 1.237 179 L CA -0.060 54.706 54.840 -0.124 0.000 1.038 179 L CB -0.243 41.755 42.059 -0.101 0.000 1.423 179 L HN 0.090 nan 8.230 nan 0.000 0.605 180 I N -0.313 120.210 120.570 -0.079 0.000 2.315 180 I HA -0.251 3.920 4.170 0.001 0.000 0.251 180 I C 2.212 178.312 176.117 -0.027 0.000 1.125 180 I CA 1.505 62.785 61.300 -0.034 0.000 1.392 180 I CB 0.026 38.017 38.000 -0.015 0.000 1.065 180 I HN 0.079 nan 8.210 nan 0.000 0.424 181 V N -0.067 119.807 119.914 -0.066 0.000 2.427 181 V HA -0.244 3.877 4.120 0.001 0.000 0.248 181 V C 2.324 178.378 176.094 -0.067 0.000 1.051 181 V CA 1.704 63.966 62.300 -0.064 0.000 1.048 181 V CB -0.658 31.096 31.823 -0.116 0.000 0.666 181 V HN 0.379 nan 8.190 nan 0.000 0.456 182 K N -0.202 120.147 120.400 -0.085 0.000 2.356 182 K HA 0.223 4.544 4.320 0.001 0.000 0.195 182 K C 1.781 178.318 176.600 -0.104 0.000 1.037 182 K CA 0.761 56.993 56.287 -0.091 0.000 1.014 182 K CB 0.111 32.555 32.500 -0.093 0.000 0.815 182 K HN 0.420 nan 8.250 nan 0.000 0.507 183 A N 1.340 124.107 122.820 -0.089 0.000 2.278 183 A HA 0.082 4.403 4.320 0.001 0.000 0.212 183 A C 0.203 177.719 177.584 -0.112 0.000 1.213 183 A CA 0.159 52.141 52.037 -0.092 0.000 0.840 183 A CB 0.165 19.130 19.000 -0.058 0.000 0.866 183 A HN -0.013 nan 8.150 nan 0.000 0.489 184 R N -0.326 120.098 120.500 -0.126 0.000 2.621 184 R HA 0.297 4.638 4.340 0.001 0.000 0.284 184 R C -1.525 174.669 176.300 -0.176 0.000 0.998 184 R CA -0.643 55.349 56.100 -0.180 0.000 0.895 184 R CB 0.639 30.829 30.300 -0.182 0.000 1.195 184 R HN 0.467 nan 8.270 nan 0.000 0.450 185 H N -0.139 118.821 119.070 -0.183 0.000 2.964 185 H HA 0.210 4.767 4.556 0.001 0.000 0.328 185 H C 1.408 176.676 175.328 -0.101 0.000 1.030 185 H CA 2.277 58.257 56.048 -0.112 0.000 1.445 185 H CB 0.658 30.361 29.762 -0.098 0.000 1.449 185 H HN 0.953 nan 8.280 nan 0.000 0.581 186 G N 1.667 110.539 108.800 0.120 0.000 2.307 186 G HA2 -0.168 3.792 3.960 0.001 0.000 0.210 186 G HA3 -0.168 3.792 3.960 0.001 0.000 0.210 186 G C 0.947 175.923 174.900 0.126 0.000 1.005 186 G CA 0.153 45.338 45.100 0.142 0.000 0.634 186 G HN 1.308 nan 8.290 nan 0.000 0.496 187 G N -0.425 108.421 108.800 0.078 0.000 2.596 187 G HA2 -0.325 3.635 3.960 0.001 0.000 0.295 187 G HA3 -0.325 3.635 3.960 0.001 0.000 0.295 187 G C 1.514 176.425 174.900 0.019 0.000 1.240 187 G CA 1.912 47.023 45.100 0.019 0.000 0.985 187 G HN 1.449 nan 8.290 nan 0.000 0.555 188 C N 0.158 119.360 119.300 -0.163 0.000 2.413 188 C HA -0.020 4.441 4.460 0.001 0.000 0.276 188 C C 2.586 177.609 174.990 0.055 0.000 1.248 188 C CA 1.668 60.477 59.018 -0.349 0.000 1.742 188 C CB -1.401 25.567 27.740 -1.287 0.000 2.017 188 C HN 0.671 nan 8.230 nan 0.000 0.481 189 D N -0.731 119.791 120.400 0.203 0.000 2.149 189 D HA -0.158 4.482 4.640 0.001 0.000 0.198 189 D C 1.691 178.160 176.300 0.281 0.000 0.990 189 D CA 1.465 55.722 54.000 0.428 0.000 0.839 189 D CB -0.470 40.544 40.800 0.357 0.000 0.948 189 D HN 0.697 nan 8.370 nan 0.000 0.460 190 Y N 1.459 121.816 120.300 0.096 0.000 2.163 190 Y HA -0.157 4.394 4.550 0.001 0.000 0.288 190 Y C 2.147 178.067 175.900 0.032 0.000 1.136 190 Y CA 1.072 59.195 58.100 0.038 0.000 1.147 190 Y CB -0.234 38.256 38.460 0.050 0.000 0.987 190 Y HN -0.164 nan 8.280 nan 0.000 0.509 191 I N -0.089 120.457 120.570 -0.041 0.000 2.163 191 I HA -0.318 3.853 4.170 0.001 0.000 0.243 191 I C 2.418 178.467 176.117 -0.114 0.000 1.085 191 I CA 1.694 62.923 61.300 -0.118 0.000 1.347 191 I CB -1.751 36.270 38.000 0.035 0.000 1.044 191 I HN 0.326 nan 8.210 nan 0.000 0.408 192 F N 1.942 121.854 119.950 -0.063 0.000 2.102 192 F HA -0.214 4.314 4.527 0.002 0.000 0.298 192 F C 2.724 178.376 175.800 -0.246 0.000 1.105 192 F CA 1.840 59.794 58.000 -0.077 0.000 1.239 192 F CB -0.175 38.846 39.000 0.035 0.000 0.991 192 F HN -0.043 nan 8.300 nan 0.000 0.474 193 S N 0.610 116.191 115.700 -0.199 0.000 2.402 193 S HA -0.161 4.310 4.470 0.001 0.000 0.229 193 S C 1.828 176.008 174.600 -0.701 0.000 1.021 193 S CA 1.249 59.100 58.200 -0.582 0.000 0.974 193 S CB -0.561 62.069 63.200 -0.951 0.000 0.800 193 S HN 0.415 nan 8.310 nan 0.000 0.484 194 L N 1.699 122.565 121.223 -0.595 0.000 2.044 194 L HA 0.095 4.436 4.340 0.001 0.000 0.205 194 L C 1.945 178.636 176.870 -0.299 0.000 1.075 194 L CA 1.540 56.110 54.840 -0.450 0.000 0.747 194 L CB -0.479 41.237 42.059 -0.571 0.000 0.903 194 L HN 0.247 nan 8.230 nan 0.000 0.435 195 L N -0.727 120.333 121.223 -0.273 0.000 2.131 195 L HA -0.150 4.191 4.340 0.001 0.000 0.210 195 L C 1.797 178.552 176.870 -0.191 0.000 1.092 195 L CA 1.686 56.428 54.840 -0.164 0.000 0.759 195 L CB -0.879 41.051 42.059 -0.215 0.000 0.903 195 L HN 0.553 nan 8.230 nan 0.000 0.435 196 T N -5.144 109.191 114.554 -0.365 0.000 3.129 196 T HA 0.193 4.544 4.350 0.001 0.000 0.267 196 T C 1.188 175.826 174.700 -0.102 0.000 1.018 196 T CA 0.287 62.206 62.100 -0.303 0.000 0.903 196 T CB 0.550 69.077 68.868 -0.569 0.000 1.067 196 T HN 0.228 nan 8.240 nan 0.000 0.549 197 G N 0.139 108.913 108.800 -0.044 0.000 3.393 197 G HA2 0.277 4.238 3.960 0.001 0.000 0.255 197 G HA3 0.277 4.238 3.960 0.001 0.000 0.255 197 G C -0.410 174.546 174.900 0.093 0.000 1.097 197 G CA -0.535 44.649 45.100 0.140 0.000 0.780 197 G HN 0.528 nan 8.290 nan 0.000 0.540 198 Y N 1.830 122.156 120.300 0.044 0.000 2.480 198 Y HA 0.317 4.867 4.550 0.002 0.000 0.341 198 Y C -1.649 174.305 175.900 0.089 0.000 1.031 198 Y CA -1.779 56.357 58.100 0.060 0.000 1.295 198 Y CB 0.850 39.313 38.460 0.004 0.000 1.162 198 Y HN 0.068 nan 8.280 nan 0.000 0.523 199 P HA 0.100 nan 4.420 nan 0.000 0.276 199 P C 0.116 177.526 177.300 0.185 0.000 1.261 199 P CA -0.379 62.840 63.100 0.199 0.000 0.800 199 P CB 0.982 32.797 31.700 0.191 0.000 1.066 200 D N -0.706 119.770 120.400 0.127 0.000 2.269 200 D HA -0.029 4.612 4.640 0.001 0.000 0.208 200 D C 0.292 176.647 176.300 0.091 0.000 0.963 200 D CA 1.478 55.542 54.000 0.107 0.000 0.864 200 D CB 0.309 41.156 40.800 0.078 0.000 0.936 200 D HN 0.372 nan 8.370 nan 0.000 0.505 201 E N -0.701 119.544 120.200 0.074 0.000 2.375 201 E HA 0.278 4.628 4.350 0.001 0.000 0.280 201 E C -2.546 174.031 176.600 -0.038 0.000 0.972 201 E CA -1.631 54.789 56.400 0.034 0.000 0.782 201 E CB 2.439 32.144 29.700 0.007 0.000 1.229 201 E HN -0.233 nan 8.360 nan 0.000 0.439 202 P HA 0.254 nan 4.420 nan 0.000 0.272 202 P C -2.401 174.655 177.300 -0.406 0.000 1.240 202 P CA -1.031 61.793 63.100 -0.460 0.000 0.791 202 P CB -0.268 31.255 31.700 -0.296 0.000 0.978 203 P HA 0.071 nan 4.420 nan 0.000 0.270 203 P C -0.315 176.880 177.300 -0.176 0.000 1.223 203 P CA -0.102 62.825 63.100 -0.287 0.000 0.785 203 P CB 0.195 31.734 31.700 -0.269 0.000 0.923 204 A N 1.286 124.044 122.820 -0.102 0.000 2.546 204 A HA 0.390 4.711 4.320 0.001 0.000 0.243 204 A C 1.490 179.043 177.584 -0.051 0.000 1.063 204 A CA 0.860 52.859 52.037 -0.063 0.000 0.757 204 A CB -1.406 17.570 19.000 -0.041 0.000 0.991 204 A HN 0.919 nan 8.150 nan 0.000 0.503 205 G N 1.053 109.831 108.800 -0.037 0.000 2.234 205 G HA2 -0.184 3.776 3.960 0.001 0.000 0.235 205 G HA3 -0.184 3.776 3.960 0.001 0.000 0.235 205 G C 0.240 175.131 174.900 -0.016 0.000 0.997 205 G CA 0.062 45.150 45.100 -0.021 0.000 0.623 205 G HN 1.465 nan 8.290 nan 0.000 0.514 206 V N 2.179 122.072 119.914 -0.034 0.000 2.408 206 V HA 0.645 4.766 4.120 0.001 0.000 0.267 206 V C 0.862 176.959 176.094 0.006 0.000 1.047 206 V CA 0.071 62.365 62.300 -0.010 0.000 0.937 206 V CB 1.063 32.863 31.823 -0.038 0.000 0.999 206 V HN 1.081 nan 8.190 nan 0.000 0.472 207 A N 6.331 129.168 122.820 0.029 0.000 2.276 207 A HA 0.674 4.995 4.320 0.001 0.000 0.300 207 A C -0.692 176.927 177.584 0.058 0.000 1.235 207 A CA -0.376 51.681 52.037 0.034 0.000 0.867 207 A CB 0.381 19.399 19.000 0.029 0.000 1.137 207 A HN 0.679 nan 8.150 nan 0.000 0.527 208 L N 4.750 126.010 121.223 0.062 0.000 2.264 208 L HA 0.479 4.820 4.340 0.001 0.000 0.289 208 L C -2.115 174.794 176.870 0.064 0.000 1.044 208 L CA -1.777 53.114 54.840 0.084 0.000 0.807 208 L CB 0.936 43.056 42.059 0.102 0.000 1.192 208 L HN 0.455 nan 8.230 nan 0.000 0.425 209 P HA 0.089 nan 4.420 nan 0.000 0.261 209 P C -2.468 174.858 177.300 0.042 0.000 1.183 209 P CA -0.660 62.469 63.100 0.049 0.000 0.761 209 P CB -0.212 31.519 31.700 0.052 0.000 0.785 210 P HA 0.045 nan 4.420 nan 0.000 0.257 210 P C 0.956 178.269 177.300 0.022 0.000 1.189 210 P CA 1.387 64.502 63.100 0.025 0.000 0.780 210 P CB -0.106 31.605 31.700 0.018 0.000 0.772 211 G N 1.576 110.390 108.800 0.024 0.000 2.192 211 G HA2 -0.167 3.794 3.960 0.001 0.000 0.193 211 G HA3 -0.167 3.794 3.960 0.001 0.000 0.193 211 G C 0.420 175.333 174.900 0.022 0.000 0.999 211 G CA -0.314 44.796 45.100 0.017 0.000 0.659 211 G HN 0.537 nan 8.290 nan 0.000 0.503 212 S N 0.519 116.241 115.700 0.038 0.000 2.690 212 S HA 0.751 5.222 4.470 0.001 0.000 0.291 212 S C -0.204 174.442 174.600 0.076 0.000 1.138 212 S CA -0.647 57.582 58.200 0.048 0.000 1.013 212 S CB 1.137 64.374 63.200 0.061 0.000 1.053 212 S HN 0.399 nan 8.310 nan 0.000 0.539 213 N N 0.649 119.406 118.700 0.094 0.000 2.249 213 N HA 0.236 4.977 4.740 0.001 0.000 0.296 213 N C -1.745 173.880 175.510 0.192 0.000 1.051 213 N CA -0.418 52.734 53.050 0.170 0.000 0.815 213 N CB 1.913 40.523 38.487 0.205 0.000 1.487 213 N HN 0.597 nan 8.380 nan 0.000 0.475 214 Y N 1.905 122.289 120.300 0.140 0.000 2.316 214 Y HA 0.272 4.823 4.550 0.001 0.000 0.331 214 Y C -0.343 175.588 175.900 0.052 0.000 1.083 214 Y CA 0.059 58.216 58.100 0.094 0.000 1.206 214 Y CB 0.570 39.076 38.460 0.075 0.000 1.195 214 Y HN 0.435 nan 8.280 nan 0.000 0.497 215 N N 8.250 126.498 118.700 -0.754 0.000 2.519 215 N HA 0.215 4.956 4.740 0.001 0.000 0.291 215 N C -2.459 172.650 175.510 -0.669 0.000 1.107 215 N CA -1.831 50.857 53.050 -0.603 0.000 0.904 215 N CB 2.403 40.487 38.487 -0.673 0.000 1.500 215 N HN 0.353 nan 8.380 nan 0.000 0.510 216 P HA -0.127 nan 4.420 nan 0.000 0.218 216 P C 0.792 177.896 177.300 -0.327 0.000 1.148 216 P CA 1.282 64.138 63.100 -0.407 0.000 0.822 216 P CB 0.148 31.660 31.700 -0.313 0.000 0.784 217 Y N -1.847 118.432 120.300 -0.035 0.000 2.509 217 Y HA 0.073 4.623 4.550 0.001 0.000 0.293 217 Y C 1.438 177.464 175.900 0.209 0.000 1.133 217 Y CA -0.152 57.998 58.100 0.083 0.000 1.283 217 Y CB -0.688 37.788 38.460 0.027 0.000 1.001 217 Y HN -0.135 nan 8.280 nan 0.000 0.555 218 F N 2.689 122.684 119.950 0.075 0.000 2.410 218 F HA 0.380 4.908 4.527 0.001 0.000 0.348 218 F C -2.431 173.389 175.800 0.032 0.000 1.106 218 F CA -3.884 54.172 58.000 0.093 0.000 1.163 218 F CB 0.702 39.693 39.000 -0.015 0.000 1.129 218 F HN -0.251 nan 8.300 nan 0.000 0.516 219 P HA 0.187 nan 4.420 nan 0.000 0.263 219 P C 0.399 177.561 177.300 -0.229 0.000 1.195 219 P CA 1.514 64.413 63.100 -0.334 0.000 0.762 219 P CB 0.577 32.027 31.700 -0.416 0.000 0.799 220 G N 3.052 111.822 108.800 -0.051 0.000 2.317 220 G HA2 -0.180 3.781 3.960 0.001 0.000 0.227 220 G HA3 -0.180 3.781 3.960 0.001 0.000 0.227 220 G C 1.006 175.963 174.900 0.095 0.000 1.042 220 G CA 0.278 45.402 45.100 0.041 0.000 0.623 220 G HN 0.991 nan 8.290 nan 0.000 0.509 221 G N -0.984 107.869 108.800 0.088 0.000 2.268 221 G HA2 0.009 3.970 3.960 0.001 0.000 0.240 221 G HA3 0.009 3.970 3.960 0.001 0.000 0.240 221 G C 0.666 175.510 174.900 -0.093 0.000 1.010 221 G CA 1.569 46.590 45.100 -0.131 0.000 0.618 221 G HN 2.296 nan 8.290 nan 0.000 0.516 222 S N 0.582 116.370 115.700 0.145 0.000 2.423 222 S HA 0.710 5.181 4.470 0.001 0.000 0.317 222 S C -0.134 174.481 174.600 0.025 0.000 1.065 222 S CA -0.475 57.792 58.200 0.111 0.000 1.111 222 S CB 0.326 63.609 63.200 0.139 0.000 0.968 222 S HN 0.809 nan 8.310 nan 0.000 0.474 223 I N 4.750 125.204 120.570 -0.194 0.000 2.474 223 I HA 0.572 4.743 4.170 0.001 0.000 0.294 223 I C 0.962 176.962 176.117 -0.196 0.000 1.005 223 I CA -0.714 60.280 61.300 -0.511 0.000 1.113 223 I CB 1.755 39.194 38.000 -0.935 0.000 1.289 223 I HN 0.711 nan 8.210 nan 0.000 0.436 224 A N 7.407 130.124 122.820 -0.171 0.000 2.067 224 A HA -0.042 4.279 4.320 0.001 0.000 0.219 224 A C 1.136 178.699 177.584 -0.036 0.000 1.158 224 A CA 0.813 52.812 52.037 -0.064 0.000 0.661 224 A CB -0.205 18.770 19.000 -0.042 0.000 0.801 224 A HN 0.746 nan 8.150 nan 0.000 0.452 225 M N 0.728 120.308 119.600 -0.033 0.000 2.146 225 M HA 0.538 5.019 4.480 0.001 0.000 0.357 225 M C -0.038 176.279 176.300 0.029 0.000 1.261 225 M CA -0.390 54.923 55.300 0.022 0.000 1.106 225 M CB 0.935 33.585 32.600 0.083 0.000 1.612 225 M HN 0.267 nan 8.290 nan 0.000 0.470 226 A N 5.072 127.844 122.820 -0.080 0.000 2.271 226 A HA 0.433 4.754 4.320 0.001 0.000 0.288 226 A C -0.177 177.057 177.584 -0.584 0.000 1.094 226 A CA -0.724 51.162 52.037 -0.252 0.000 0.828 226 A CB 0.464 19.390 19.000 -0.125 0.000 1.091 226 A HN 0.968 nan 8.150 nan 0.000 0.493 227 R N 0.106 119.994 120.500 -1.019 0.000 2.522 227 R HA 0.194 4.535 4.340 0.001 0.000 0.284 227 R C 0.539 176.597 176.300 -0.403 0.000 1.032 227 R CA 0.792 56.285 56.100 -1.012 0.000 1.049 227 R CB 0.281 30.102 30.300 -0.798 0.000 0.956 227 R HN 0.799 nan 8.270 nan 0.000 0.422 228 V N 2.695 122.400 119.914 -0.349 0.000 3.562 228 V HA 0.252 4.373 4.120 0.001 0.000 0.270 228 V C 0.421 176.385 176.094 -0.217 0.000 1.418 228 V CA -0.118 62.104 62.300 -0.129 0.000 1.033 228 V CB 0.157 31.953 31.823 -0.045 0.000 0.820 228 V HN 0.494 nan 8.190 nan 0.000 0.441 229 L N 2.084 123.026 121.223 -0.468 0.000 2.260 229 L HA 0.598 4.938 4.340 0.001 0.000 0.289 229 L C -0.960 175.469 176.870 -0.734 0.000 1.057 229 L CA 0.009 54.605 54.840 -0.406 0.000 0.811 229 L CB 0.754 42.650 42.059 -0.271 0.000 1.184 229 L HN 0.184 nan 8.230 nan 0.000 0.429 230 F N 0.511 120.425 119.950 -0.060 0.000 2.576 230 F HA 0.287 4.814 4.527 0.002 0.000 0.313 230 F C 0.219 175.990 175.800 -0.050 0.000 1.078 230 F CA -1.226 56.744 58.000 -0.050 0.000 0.921 230 F CB 1.483 40.452 39.000 -0.052 0.000 1.232 230 F HN 0.367 nan 8.300 nan 0.000 0.459 231 D N 2.878 123.365 120.400 0.145 0.000 2.586 231 D HA -0.062 4.579 4.640 0.001 0.000 0.234 231 D C 0.167 176.491 176.300 0.040 0.000 1.132 231 D CA 1.220 55.259 54.000 0.066 0.000 0.860 231 D CB 0.171 41.008 40.800 0.062 0.000 1.159 231 D HN 0.557 nan 8.370 nan 0.000 0.490 232 D N 1.288 121.684 120.400 -0.008 0.000 2.723 232 D HA -0.229 4.412 4.640 0.001 0.000 0.236 232 D C 1.367 177.640 176.300 -0.046 0.000 1.138 232 D CA 0.451 54.426 54.000 -0.042 0.000 0.676 232 D CB -0.767 40.020 40.800 -0.023 0.000 1.069 232 D HN 0.621 nan 8.370 nan 0.000 0.430 233 M N -2.791 116.784 119.600 -0.041 0.000 2.556 233 M HA 0.161 4.641 4.480 0.001 0.000 0.245 233 M C 0.230 176.481 176.300 -0.082 0.000 1.128 233 M CA 0.526 55.806 55.300 -0.033 0.000 1.069 233 M CB 0.641 33.252 32.600 0.019 0.000 1.469 233 M HN -0.139 nan 8.290 nan 0.000 0.494 234 V N 0.721 120.546 119.914 -0.149 0.000 2.962 234 V HA 0.385 4.506 4.120 0.001 0.000 0.313 234 V C -1.037 174.910 176.094 -0.246 0.000 1.099 234 V CA -0.776 61.400 62.300 -0.207 0.000 0.971 234 V CB 2.290 33.926 31.823 -0.313 0.000 1.028 234 V HN 0.287 nan 8.190 nan 0.000 0.430 235 E N 1.914 122.007 120.200 -0.178 0.000 2.207 235 E HA 0.371 4.722 4.350 0.001 0.000 0.250 235 E C -1.351 175.226 176.600 -0.037 0.000 0.890 235 E CA -0.500 55.834 56.400 -0.111 0.000 0.749 235 E CB 0.749 30.425 29.700 -0.039 0.000 1.193 235 E HN 0.669 nan 8.360 nan 0.000 0.423 236 Y N 2.298 122.608 120.300 0.017 0.000 2.712 236 Y HA -0.124 4.427 4.550 0.001 0.000 0.333 236 Y C 1.729 177.641 175.900 0.020 0.000 1.225 236 Y CA 0.238 58.349 58.100 0.020 0.000 1.499 236 Y CB 0.702 39.173 38.460 0.019 0.000 1.288 236 Y HN 0.690 nan 8.280 nan 0.000 0.575 237 E N 1.635 121.964 120.200 0.216 0.000 2.110 237 E HA -0.250 4.101 4.350 0.001 0.000 0.193 237 E C 1.119 177.769 176.600 0.085 0.000 0.988 237 E CA 1.470 57.941 56.400 0.118 0.000 0.804 237 E CB 0.048 29.808 29.700 0.100 0.000 0.745 237 E HN 0.822 nan 8.360 nan 0.000 0.458 238 D N -1.325 119.121 120.400 0.076 0.000 2.319 238 D HA 0.041 4.682 4.640 0.001 0.000 0.230 238 D C 1.076 177.407 176.300 0.052 0.000 1.094 238 D CA 0.697 54.720 54.000 0.038 0.000 0.856 238 D CB 0.144 40.940 40.800 -0.007 0.000 0.915 238 D HN 0.286 nan 8.370 nan 0.000 0.517 239 G N -0.094 108.760 108.800 0.091 0.000 2.148 239 G HA2 -0.276 3.685 3.960 0.001 0.000 0.254 239 G HA3 -0.276 3.685 3.960 0.001 0.000 0.254 239 G C 0.325 175.287 174.900 0.105 0.000 0.981 239 G CA 0.417 45.569 45.100 0.086 0.000 0.670 239 G HN 0.452 nan 8.290 nan 0.000 0.528 240 T N 2.365 117.008 114.554 0.148 0.000 2.870 240 T HA 0.444 4.795 4.350 0.001 0.000 0.300 240 T C -2.030 172.827 174.700 0.262 0.000 0.989 240 T CA -0.413 61.783 62.100 0.160 0.000 1.139 240 T CB 1.376 70.280 68.868 0.059 0.000 0.920 240 T HN 0.078 nan 8.240 nan 0.000 0.537 241 P HA 0.211 nan 4.420 nan 0.000 0.264 241 P C -0.613 176.790 177.300 0.172 0.000 1.229 241 P CA -0.208 62.968 63.100 0.127 0.000 0.780 241 P CB 0.195 31.945 31.700 0.083 0.000 0.808 242 A N 3.456 126.321 122.820 0.074 0.000 3.063 242 A HA 0.261 4.582 4.320 0.001 0.000 0.263 242 A C 0.893 178.470 177.584 -0.013 0.000 1.736 242 A CA -0.161 51.845 52.037 -0.051 0.000 1.408 242 A CB -1.170 17.559 19.000 -0.451 0.000 1.108 242 A HN 0.522 nan 8.150 nan 0.000 0.621 243 T N -1.958 112.631 114.554 0.059 0.000 2.828 243 T HA 0.292 4.643 4.350 0.001 0.000 0.290 243 T C 1.645 176.359 174.700 0.023 0.000 1.019 243 T CA 0.213 62.336 62.100 0.039 0.000 1.031 243 T CB 0.742 69.641 68.868 0.052 0.000 1.001 243 T HN 0.772 nan 8.240 nan 0.000 0.531 244 T N -0.367 114.181 114.554 -0.010 0.000 2.635 244 T HA -0.239 4.112 4.350 0.001 0.000 0.267 244 T C 2.233 176.898 174.700 -0.059 0.000 1.040 244 T CA 1.891 63.951 62.100 -0.066 0.000 1.156 244 T CB -1.393 67.399 68.868 -0.127 0.000 0.863 244 T HN 0.834 nan 8.240 nan 0.000 0.430 245 S N 1.506 117.190 115.700 -0.027 0.000 2.399 245 S HA -0.204 4.267 4.470 0.001 0.000 0.231 245 S C 2.272 176.962 174.600 0.150 0.000 1.022 245 S CA 1.335 59.553 58.200 0.029 0.000 0.983 245 S CB -0.732 62.543 63.200 0.125 0.000 0.803 245 S HN 0.596 nan 8.310 nan 0.000 0.480 246 Q N 1.319 121.191 119.800 0.120 0.000 2.119 246 Q HA 0.091 4.432 4.340 0.001 0.000 0.201 246 Q C 2.100 178.224 176.000 0.206 0.000 0.972 246 Q CA 1.717 57.611 55.803 0.153 0.000 0.847 246 Q CB -0.542 28.300 28.738 0.174 0.000 0.903 246 Q HN 0.679 nan 8.270 nan 0.000 0.433 247 M N -0.717 118.994 119.600 0.185 0.000 2.200 247 M HA -0.043 4.438 4.480 0.001 0.000 0.265 247 M C 2.154 178.545 176.300 0.152 0.000 1.066 247 M CA 1.260 56.682 55.300 0.202 0.000 1.127 247 M CB -0.306 32.341 32.600 0.078 0.000 1.379 247 M HN 0.361 nan 8.290 nan 0.000 0.420 248 A N 0.575 123.443 122.820 0.079 0.000 1.877 248 A HA -0.185 4.135 4.320 0.001 0.000 0.216 248 A C 2.249 180.028 177.584 0.326 0.000 1.186 248 A CA 1.686 53.749 52.037 0.043 0.000 0.620 248 A CB -0.643 18.141 19.000 -0.361 0.000 0.822 248 A HN 0.334 nan 8.150 nan 0.000 0.443 249 K N -0.186 120.466 120.400 0.420 0.000 2.032 249 K HA -0.210 4.111 4.320 0.001 0.000 0.209 249 K C 1.356 178.154 176.600 0.330 0.000 1.048 249 K CA 1.966 58.458 56.287 0.341 0.000 0.927 249 K CB -0.439 32.091 32.500 0.050 0.000 0.712 249 K HN 0.419 nan 8.250 nan 0.000 0.441 250 D N 0.559 121.098 120.400 0.233 0.000 2.097 250 D HA -0.145 4.496 4.640 0.001 0.000 0.195 250 D C 2.007 178.447 176.300 0.234 0.000 0.989 250 D CA 1.757 55.871 54.000 0.190 0.000 0.827 250 D CB -0.301 40.571 40.800 0.121 0.000 0.966 250 D HN 0.240 nan 8.370 nan 0.000 0.456 251 V N -0.628 119.430 119.914 0.240 0.000 2.358 251 V HA -0.173 3.948 4.120 0.001 0.000 0.246 251 V C 2.325 178.581 176.094 0.270 0.000 1.047 251 V CA 1.792 64.255 62.300 0.271 0.000 1.035 251 V CB -1.447 30.507 31.823 0.217 0.000 0.658 251 V HN 0.021 nan 8.190 nan 0.000 0.452 252 T N 0.765 115.472 114.554 0.255 0.000 2.720 252 T HA -0.192 4.159 4.350 0.001 0.000 0.268 252 T C 1.964 176.719 174.700 0.092 0.000 1.037 252 T CA 2.453 64.666 62.100 0.188 0.000 1.144 252 T CB -0.622 68.451 68.868 0.342 0.000 0.864 252 T HN 0.679 nan 8.240 nan 0.000 0.444 253 T N 1.681 116.367 114.554 0.221 0.000 2.746 253 T HA -0.053 4.298 4.350 0.001 0.000 0.267 253 T C 1.549 176.175 174.700 -0.123 0.000 1.039 253 T CA 1.075 63.231 62.100 0.093 0.000 1.142 253 T CB -0.477 68.530 68.868 0.230 0.000 0.866 253 T HN 0.433 nan 8.240 nan 0.000 0.444 254 F N 1.688 121.585 119.950 -0.087 0.000 2.186 254 F HA 0.066 4.594 4.527 0.001 0.000 0.299 254 F C 1.824 177.600 175.800 -0.040 0.000 1.090 254 F CA 0.950 58.917 58.000 -0.055 0.000 1.307 254 F CB -0.474 38.558 39.000 0.053 0.000 1.019 254 F HN 0.042 nan 8.300 nan 0.000 0.489 255 L N 0.124 121.236 121.223 -0.185 0.000 2.141 255 L HA -0.205 4.135 4.340 0.001 0.000 0.209 255 L C 2.215 178.878 176.870 -0.345 0.000 1.094 255 L CA 1.675 56.325 54.840 -0.317 0.000 0.763 255 L CB -0.920 41.068 42.059 -0.119 0.000 0.908 255 L HN 0.308 nan 8.230 nan 0.000 0.437 256 N N -0.527 117.977 118.700 -0.326 0.000 2.188 256 N HA -0.252 4.488 4.740 0.001 0.000 0.184 256 N C 1.878 177.154 175.510 -0.391 0.000 1.018 256 N CA 0.985 53.843 53.050 -0.321 0.000 0.858 256 N CB -0.133 38.156 38.487 -0.330 0.000 0.989 256 N HN 0.338 nan 8.380 nan 0.000 0.426 257 W N 1.108 121.911 121.300 -0.828 0.000 2.388 257 W HA -0.122 4.538 4.660 0.001 0.000 0.294 257 W C 2.073 178.339 176.519 -0.422 0.000 1.212 257 W CA 0.664 57.570 57.345 -0.730 0.000 1.271 257 W CB -0.664 28.288 29.460 -0.846 0.000 1.126 257 W HN 0.088 nan 8.180 nan 0.000 0.535 258 C N 0.641 119.496 119.300 -0.741 0.000 2.413 258 C HA -0.126 4.334 4.460 0.001 0.000 0.276 258 C C 3.042 177.658 174.990 -0.623 0.000 1.248 258 C CA 1.827 60.345 59.018 -0.834 0.000 1.742 258 C CB -1.693 25.650 27.740 -0.663 0.000 2.017 258 C HN 0.500 nan 8.230 nan 0.000 0.481 259 A N -0.255 122.299 122.820 -0.444 0.000 1.970 259 A HA -0.016 4.304 4.320 0.001 0.000 0.216 259 A C 1.143 178.574 177.584 -0.254 0.000 1.170 259 A CA 0.947 52.806 52.037 -0.296 0.000 0.645 259 A CB -0.171 18.702 19.000 -0.212 0.000 0.816 259 A HN 0.735 nan 8.150 nan 0.000 0.447 260 E N -0.251 119.802 120.200 -0.245 0.000 3.898 260 E HA 0.129 4.480 4.350 0.001 0.000 0.219 260 E C -2.191 174.337 176.600 -0.120 0.000 1.207 260 E CA -1.640 54.690 56.400 -0.117 0.000 1.240 260 E CB 0.938 30.658 29.700 0.034 0.000 1.239 260 E HN 0.375 nan 8.360 nan 0.000 0.422 261 P HA -0.220 nan 4.420 nan 0.000 0.223 261 P C 1.106 178.441 177.300 0.058 0.000 1.144 261 P CA 1.220 64.066 63.100 -0.425 0.000 0.783 261 P CB 0.370 31.689 31.700 -0.635 0.000 0.771 262 E N -0.324 119.897 120.200 0.035 0.000 2.478 262 E HA -0.172 4.179 4.350 0.001 0.000 0.194 262 E C 1.808 178.468 176.600 0.100 0.000 1.045 262 E CA 0.251 56.695 56.400 0.073 0.000 0.868 262 E CB -1.412 28.295 29.700 0.011 0.000 0.885 262 E HN 0.354 nan 8.360 nan 0.000 0.505 263 H N 2.291 121.362 119.070 0.002 0.000 2.275 263 H HA -0.228 4.329 4.556 0.001 0.000 0.287 263 H C 0.746 176.003 175.328 -0.119 0.000 1.097 263 H CA 2.844 58.817 56.048 -0.125 0.000 1.169 263 H CB -0.113 29.440 29.762 -0.348 0.000 1.349 263 H HN 0.155 nan 8.280 nan 0.000 0.501 264 D N -0.026 120.484 120.400 0.183 0.000 2.116 264 D HA -0.156 4.485 4.640 0.001 0.000 0.193 264 D C 2.335 178.662 176.300 0.045 0.000 0.998 264 D CA 1.704 55.786 54.000 0.138 0.000 0.836 264 D CB -0.444 40.527 40.800 0.285 0.000 0.951 264 D HN 0.460 nan 8.370 nan 0.000 0.449 265 E N 0.410 120.653 120.200 0.071 0.000 2.152 265 E HA -0.106 4.245 4.350 0.001 0.000 0.192 265 E C 1.961 178.556 176.600 -0.008 0.000 0.983 265 E CA 0.753 57.177 56.400 0.039 0.000 0.818 265 E CB -0.019 29.716 29.700 0.059 0.000 0.758 265 E HN 0.189 nan 8.360 nan 0.000 0.467 266 R N 0.415 120.890 120.500 -0.042 0.000 2.073 266 R HA -0.087 4.253 4.340 0.001 0.000 0.234 266 R C 2.008 178.246 176.300 -0.103 0.000 1.134 266 R CA 1.688 57.743 56.100 -0.076 0.000 0.952 266 R CB -0.046 30.193 30.300 -0.102 0.000 0.850 266 R HN 0.018 nan 8.270 nan 0.000 0.433 267 K N -0.021 120.280 120.400 -0.164 0.000 2.148 267 K HA -0.136 4.185 4.320 0.001 0.000 0.204 267 K C 2.282 178.852 176.600 -0.051 0.000 1.050 267 K CA 1.165 57.361 56.287 -0.151 0.000 0.942 267 K CB -0.154 32.204 32.500 -0.237 0.000 0.724 267 K HN 0.186 nan 8.250 nan 0.000 0.446 268 R N 1.374 121.860 120.500 -0.023 0.000 2.081 268 R HA -0.086 4.255 4.340 0.001 0.000 0.235 268 R C 2.118 178.426 176.300 0.013 0.000 1.131 268 R CA 1.116 57.226 56.100 0.016 0.000 0.960 268 R CB -0.181 30.133 30.300 0.023 0.000 0.856 268 R HN 0.146 nan 8.270 nan 0.000 0.436 269 L N -0.267 120.954 121.223 -0.002 0.000 2.217 269 L HA -0.016 4.325 4.340 0.001 0.000 0.211 269 L C 2.527 179.394 176.870 -0.004 0.000 1.107 269 L CA 1.055 55.894 54.840 -0.001 0.000 0.783 269 L CB -0.582 41.472 42.059 -0.007 0.000 0.919 269 L HN 0.431 nan 8.230 nan 0.000 0.442 270 G N 0.329 109.118 108.800 -0.018 0.000 2.418 270 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 270 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 270 G C 1.560 176.464 174.900 0.007 0.000 1.158 270 G CA 0.489 45.576 45.100 -0.023 0.000 0.771 270 G HN 0.193 nan 8.290 nan 0.000 0.545 271 L N 0.701 121.947 121.223 0.038 0.000 2.017 271 L HA 0.051 4.392 4.340 0.001 0.000 0.208 271 L C 2.735 179.640 176.870 0.059 0.000 1.073 271 L CA 1.923 56.817 54.840 0.090 0.000 0.745 271 L CB -0.541 41.603 42.059 0.141 0.000 0.894 271 L HN 0.150 nan 8.230 nan 0.000 0.432 272 K N -1.331 119.092 120.400 0.038 0.000 2.002 272 K HA -0.142 4.179 4.320 0.001 0.000 0.209 272 K C 1.896 178.509 176.600 0.023 0.000 1.048 272 K CA 1.995 58.298 56.287 0.026 0.000 0.930 272 K CB -0.583 31.928 32.500 0.018 0.000 0.714 272 K HN 0.364 nan 8.250 nan 0.000 0.438 273 T N 1.180 115.743 114.554 0.016 0.000 2.720 273 T HA -0.105 4.246 4.350 0.001 0.000 0.268 273 T C 2.017 176.726 174.700 0.015 0.000 1.037 273 T CA 1.223 63.330 62.100 0.011 0.000 1.144 273 T CB -0.144 68.724 68.868 -0.001 0.000 0.864 273 T HN -0.042 nan 8.240 nan 0.000 0.444 274 V N 0.857 120.783 119.914 0.019 0.000 2.667 274 V HA -0.005 4.116 4.120 0.001 0.000 0.252 274 V C 2.250 178.369 176.094 0.042 0.000 1.065 274 V CA 1.030 63.345 62.300 0.025 0.000 1.083 274 V CB -0.502 31.333 31.823 0.021 0.000 0.692 274 V HN 0.482 nan 8.190 nan 0.000 0.468 275 I N -0.490 120.108 120.570 0.045 0.000 2.286 275 I HA -0.176 3.994 4.170 0.001 0.000 0.245 275 I C 2.242 178.383 176.117 0.040 0.000 1.104 275 I CA 1.519 62.847 61.300 0.046 0.000 1.397 275 I CB -0.189 37.835 38.000 0.040 0.000 1.072 275 I HN 0.205 nan 8.210 nan 0.000 0.417 276 I N 0.579 121.169 120.570 0.033 0.000 2.142 276 I HA -0.308 3.862 4.170 0.001 0.000 0.240 276 I C 2.460 178.603 176.117 0.044 0.000 1.078 276 I CA 1.625 62.943 61.300 0.031 0.000 1.343 276 I CB -0.283 37.731 38.000 0.023 0.000 1.046 276 I HN 0.202 nan 8.210 nan 0.000 0.405 277 L N -0.212 121.038 121.223 0.044 0.000 2.093 277 L HA -0.181 4.160 4.340 0.001 0.000 0.208 277 L C 2.685 179.615 176.870 0.101 0.000 1.085 277 L CA 1.050 55.924 54.840 0.057 0.000 0.755 277 L CB -0.448 41.627 42.059 0.027 0.000 0.904 277 L HN 0.177 nan 8.230 nan 0.000 0.435 278 S N -0.676 115.081 115.700 0.095 0.000 2.368 278 S HA -0.165 4.305 4.470 0.001 0.000 0.225 278 S C 2.205 176.893 174.600 0.146 0.000 1.030 278 S CA 1.555 59.841 58.200 0.144 0.000 0.999 278 S CB -0.089 63.173 63.200 0.105 0.000 0.844 278 S HN 0.372 nan 8.310 nan 0.000 0.459 279 S N 1.639 117.391 115.700 0.087 0.000 2.348 279 S HA -0.027 4.443 4.470 0.001 0.000 0.221 279 S C 1.784 176.423 174.600 0.065 0.000 1.033 279 S CA 0.803 59.036 58.200 0.056 0.000 1.010 279 S CB -0.491 62.727 63.200 0.030 0.000 0.891 279 S HN 0.202 nan 8.310 nan 0.000 0.442 280 L N 0.794 122.066 121.223 0.081 0.000 2.043 280 L HA -0.117 4.223 4.340 0.001 0.000 0.212 280 L C 2.106 179.060 176.870 0.140 0.000 1.075 280 L CA 1.722 56.616 54.840 0.090 0.000 0.752 280 L CB -1.282 40.829 42.059 0.086 0.000 0.891 280 L HN 0.388 nan 8.230 nan 0.000 0.432 281 Y N -0.330 119.989 120.300 0.031 0.000 2.114 281 Y HA -0.219 4.330 4.550 -0.001 0.000 0.284 281 Y C 2.352 178.283 175.900 0.050 0.000 1.143 281 Y CA 1.592 59.714 58.100 0.036 0.000 1.135 281 Y CB -0.476 37.999 38.460 0.026 0.000 0.980 281 Y HN 0.123 nan 8.280 nan 0.000 0.499 282 L N -0.956 120.178 121.223 -0.148 0.000 2.046 282 L HA -0.225 4.115 4.340 0.001 0.000 0.208 282 L C 2.379 179.217 176.870 -0.053 0.000 1.077 282 L CA 0.671 55.390 54.840 -0.201 0.000 0.747 282 L CB -0.774 41.240 42.059 -0.075 0.000 0.896 282 L HN 0.251 nan 8.230 nan 0.000 0.432 283 L N 0.243 121.468 121.223 0.003 0.000 2.012 283 L HA -0.212 4.128 4.340 0.001 0.000 0.210 283 L C 2.997 179.927 176.870 0.101 0.000 1.073 283 L CA 2.287 57.152 54.840 0.041 0.000 0.748 283 L CB -1.216 40.853 42.059 0.017 0.000 0.891 283 L HN 0.418 nan 8.230 nan 0.000 0.431 284 S N -1.039 114.706 115.700 0.076 0.000 2.399 284 S HA -0.164 4.307 4.470 0.001 0.000 0.231 284 S C 2.083 176.735 174.600 0.087 0.000 1.022 284 S CA 1.222 59.482 58.200 0.100 0.000 0.983 284 S CB -0.688 62.580 63.200 0.114 0.000 0.803 284 S HN 0.425 nan 8.310 nan 0.000 0.480 285 I N -0.516 120.057 120.570 0.005 0.000 2.202 285 I HA -0.098 4.073 4.170 0.001 0.000 0.242 285 I C 2.461 178.613 176.117 0.059 0.000 1.091 285 I CA 1.564 62.845 61.300 -0.032 0.000 1.368 285 I CB -0.432 37.470 38.000 -0.164 0.000 1.058 285 I HN 0.390 nan 8.210 nan 0.000 0.410 286 W N 1.203 122.476 121.300 -0.045 0.000 2.335 286 W HA -0.223 4.437 4.660 0.001 0.000 0.311 286 W C 2.506 179.063 176.519 0.064 0.000 1.213 286 W CA 1.654 58.998 57.345 -0.002 0.000 1.274 286 W CB -0.238 29.207 29.460 -0.024 0.000 1.148 286 W HN -0.182 nan 8.180 nan 0.000 0.498 287 V N 1.256 121.465 119.914 0.492 0.000 2.332 287 V HA -0.349 3.772 4.120 0.001 0.000 0.248 287 V C 2.611 178.896 176.094 0.319 0.000 1.055 287 V CA 2.237 64.797 62.300 0.433 0.000 1.038 287 V CB -1.026 30.972 31.823 0.292 0.000 0.651 287 V HN 0.146 nan 8.190 nan 0.000 0.450 288 K N 0.822 121.349 120.400 0.212 0.000 2.026 288 K HA -0.223 4.098 4.320 0.001 0.000 0.208 288 K C 2.190 178.896 176.600 0.175 0.000 1.048 288 K CA 1.835 58.239 56.287 0.194 0.000 0.929 288 K CB -0.290 32.253 32.500 0.071 0.000 0.713 288 K HN 0.412 nan 8.250 nan 0.000 0.439 289 K N -0.451 119.965 120.400 0.027 0.000 2.152 289 K HA -0.162 4.159 4.320 0.001 0.000 0.206 289 K C 2.115 178.719 176.600 0.007 0.000 1.048 289 K CA 1.666 57.923 56.287 -0.050 0.000 0.933 289 K CB -0.273 32.100 32.500 -0.212 0.000 0.721 289 K HN 0.172 nan 8.250 nan 0.000 0.447 290 F N 1.896 121.768 119.950 -0.129 0.000 2.113 290 F HA -0.157 4.370 4.527 0.000 0.000 0.297 290 F C 1.744 177.567 175.800 0.039 0.000 1.103 290 F CA 1.364 59.312 58.000 -0.088 0.000 1.248 290 F CB 0.146 39.140 39.000 -0.010 0.000 0.999 290 F HN -0.186 nan 8.300 nan 0.000 0.475 291 K N -1.123 119.290 120.400 0.022 0.000 2.362 291 K HA -0.184 4.137 4.320 0.001 0.000 0.200 291 K C 1.130 177.670 176.600 -0.099 0.000 1.046 291 K CA 1.299 57.534 56.287 -0.087 0.000 0.952 291 K CB -0.287 32.267 32.500 0.090 0.000 0.753 291 K HN 0.394 nan 8.250 nan 0.000 0.466 292 W N -0.110 121.104 121.300 -0.143 0.000 3.177 292 W HA 0.250 4.913 4.660 0.004 0.000 0.309 292 W C 1.919 178.358 176.519 -0.133 0.000 1.224 292 W CA -0.087 57.191 57.345 -0.111 0.000 1.718 292 W CB 0.154 29.573 29.460 -0.068 0.000 1.078 292 W HN 0.001 nan 8.180 nan 0.000 0.618 293 A N 0.410 123.231 122.820 0.002 0.000 1.948 293 A HA -0.151 4.169 4.320 0.001 0.000 0.220 293 A C 2.281 179.827 177.584 -0.062 0.000 1.177 293 A CA 2.198 54.205 52.037 -0.051 0.000 0.636 293 A CB -1.275 17.650 19.000 -0.124 0.000 0.815 293 A HN 0.296 nan 8.150 nan 0.000 0.449 294 G N -0.410 108.319 108.800 -0.118 0.000 2.408 294 G HA2 -0.092 3.869 3.960 0.001 0.000 0.217 294 G HA3 -0.092 3.869 3.960 0.001 0.000 0.217 294 G C 1.353 176.205 174.900 -0.081 0.000 1.150 294 G CA 1.069 46.101 45.100 -0.113 0.000 0.776 294 G HN 0.386 nan 8.290 nan 0.000 0.542 295 I N 0.667 121.201 120.570 -0.060 0.000 2.333 295 I HA 0.006 4.177 4.170 0.001 0.000 0.246 295 I C 2.420 178.586 176.117 0.081 0.000 1.106 295 I CA 0.813 62.107 61.300 -0.010 0.000 1.411 295 I CB -0.709 37.258 38.000 -0.055 0.000 1.082 295 I HN 0.076 nan 8.210 nan 0.000 0.420 296 K N 0.721 121.197 120.400 0.127 0.000 2.209 296 K HA -0.105 4.216 4.320 0.001 0.000 0.204 296 K C 1.612 178.243 176.600 0.051 0.000 1.048 296 K CA 1.660 58.016 56.287 0.115 0.000 0.940 296 K CB -0.351 32.208 32.500 0.098 0.000 0.729 296 K HN 0.500 nan 8.250 nan 0.000 0.451 297 T N -2.643 111.919 114.554 0.013 0.000 3.085 297 T HA 0.154 4.505 4.350 0.001 0.000 0.264 297 T C 0.598 175.269 174.700 -0.048 0.000 1.019 297 T CA -0.509 61.584 62.100 -0.012 0.000 0.910 297 T CB 0.261 69.115 68.868 -0.023 0.000 1.059 297 T HN -0.019 nan 8.240 nan 0.000 0.542 298 R N 1.669 122.127 120.500 -0.069 0.000 2.502 298 R HA 0.233 4.574 4.340 0.001 0.000 0.292 298 R C -0.780 175.367 176.300 -0.255 0.000 0.998 298 R CA 0.187 56.171 56.100 -0.192 0.000 1.056 298 R CB 0.272 30.457 30.300 -0.193 0.000 0.939 298 R HN 0.062 nan 8.270 nan 0.000 0.411 299 K N 3.564 123.761 120.400 -0.338 0.000 2.182 299 K HA 0.364 4.685 4.320 0.001 0.000 0.262 299 K C -1.271 175.072 176.600 -0.428 0.000 0.957 299 K CA -0.176 55.962 56.287 -0.248 0.000 0.842 299 K CB 1.141 33.575 32.500 -0.110 0.000 1.099 299 K HN 0.310 nan 8.250 nan 0.000 0.438 300 F N 1.591 121.553 119.950 0.020 0.000 2.508 300 F HA 0.575 5.102 4.527 0.000 0.000 0.325 300 F C -0.353 175.477 175.800 0.049 0.000 1.090 300 F CA -1.036 56.982 58.000 0.031 0.000 0.945 300 F CB 1.833 40.847 39.000 0.025 0.000 1.156 300 F HN 0.142 nan 8.300 nan 0.000 0.463 301 V N 0.421 120.493 119.914 0.263 0.000 2.686 301 V HA 0.605 4.726 4.120 0.001 0.000 0.306 301 V C -1.683 174.572 176.094 0.268 0.000 1.065 301 V CA -0.892 61.529 62.300 0.202 0.000 0.894 301 V CB 1.769 33.657 31.823 0.109 0.000 1.004 301 V HN 0.616 nan 8.190 nan 0.000 0.424 302 F N 4.178 124.165 119.950 0.062 0.000 2.458 302 F HA 0.689 5.217 4.527 0.001 0.000 0.336 302 F C -0.107 175.710 175.800 0.028 0.000 1.114 302 F CA -0.987 57.038 58.000 0.042 0.000 0.987 302 F CB 1.829 40.845 39.000 0.027 0.000 1.130 302 F HN 0.668 nan 8.300 nan 0.000 0.458 303 N N 7.251 125.625 118.700 -0.542 0.000 2.623 303 N HA 0.258 4.999 4.740 0.001 0.000 0.256 303 N C -2.788 172.233 175.510 -0.816 0.000 1.045 303 N CA -1.307 51.439 53.050 -0.506 0.000 0.863 303 N CB 1.656 40.011 38.487 -0.220 0.000 1.182 303 N HN 0.284 nan 8.380 nan 0.000 0.523 304 P HA 0.036 nan 4.420 nan 0.000 0.255 304 P C -2.197 174.908 177.300 -0.325 0.000 1.161 304 P CA -0.226 62.463 63.100 -0.686 0.000 0.768 304 P CB -0.087 31.424 31.700 -0.314 0.000 0.746 305 P HA 0.103 nan 4.420 nan 0.000 0.269 305 P C -0.109 177.155 177.300 -0.061 0.000 1.215 305 P CA -0.123 62.921 63.100 -0.094 0.000 0.780 305 P CB 0.586 32.271 31.700 -0.025 0.000 0.898 306 K N 2.822 123.195 120.400 -0.045 0.000 2.322 306 K HA 0.220 4.540 4.320 0.001 0.000 0.283 306 K C -1.392 175.199 176.600 -0.015 0.000 1.042 306 K CA -1.304 54.965 56.287 -0.030 0.000 0.958 306 K CB -0.069 32.414 32.500 -0.027 0.000 0.984 306 K HN 0.465 nan 8.250 nan 0.000 0.473 307 P HA 0.000 nan 4.420 nan 0.000 0.216 307 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 307 P CB 0.000 31.701 31.700 0.001 0.000 0.726