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 1z8t_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MQLEAVKVAI DATA SEQUENCE EVALEELL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 1.846 122.275 120.400 0.049 0.000 2.443 2 K HA 0.857 5.195 4.320 0.029 0.000 0.252 2 K C -1.234 175.408 176.600 0.070 0.000 0.933 2 K CA -0.822 55.537 56.287 0.120 0.000 0.792 2 K CB 3.270 35.797 32.500 0.044 0.000 1.185 2 K HN 0.453 nan 8.250 nan 0.000 0.425 3 V N 3.756 123.758 119.914 0.147 0.000 2.540 3 V HA 0.388 4.526 4.120 0.029 0.000 0.302 3 V C -0.632 175.525 176.094 0.105 0.000 1.035 3 V CA -0.989 61.350 62.300 0.066 0.000 0.873 3 V CB 2.025 33.866 31.823 0.030 0.000 0.992 3 V HN 0.613 nan 8.190 nan 0.000 0.428 4 L N 5.936 127.145 121.223 -0.023 0.000 2.305 4 L HA 0.712 5.070 4.340 0.029 0.000 0.284 4 L C -1.164 175.633 176.870 -0.121 0.000 1.013 4 L CA -0.317 54.497 54.840 -0.043 0.000 0.819 4 L CB 1.790 43.779 42.059 -0.116 0.000 1.227 4 L HN 0.479 nan 8.230 nan 0.000 0.417 5 V N 3.820 123.689 119.914 -0.075 0.000 2.448 5 V HA 0.544 4.682 4.120 0.029 0.000 0.295 5 V C 0.290 176.318 176.094 -0.110 0.000 1.025 5 V CA -0.446 61.775 62.300 -0.131 0.000 0.859 5 V CB 2.094 33.864 31.823 -0.089 0.000 0.988 5 V HN 0.905 nan 8.190 nan 0.000 0.431 6 T N 1.434 115.897 114.554 -0.150 0.000 2.924 6 T HA 0.921 5.289 4.350 0.029 0.000 0.291 6 T C -0.040 174.535 174.700 -0.208 0.000 1.045 6 T CA -0.318 61.697 62.100 -0.142 0.000 1.015 6 T CB 2.173 70.984 68.868 -0.094 0.000 1.103 6 T HN 0.989 nan 8.240 nan 0.000 0.496 7 G N 0.052 108.714 108.800 -0.230 0.000 2.798 7 G HA2 0.724 4.701 3.960 0.029 0.000 0.286 7 G HA3 0.724 4.701 3.960 0.029 0.000 0.286 7 G C -1.890 172.837 174.900 -0.288 0.000 1.389 7 G CA -1.053 43.949 45.100 -0.163 0.000 0.894 7 G HN 0.630 nan 8.290 nan 0.000 0.488 8 F N 0.066 120.065 119.950 0.083 0.000 2.561 8 F HA 0.412 4.954 4.527 0.026 0.000 0.321 8 F C 0.772 176.650 175.800 0.129 0.000 1.065 8 F CA -0.784 57.268 58.000 0.087 0.000 0.934 8 F CB 2.220 41.266 39.000 0.077 0.000 1.215 8 F HN 0.688 nan 8.300 nan 0.000 0.471 9 E N 1.735 122.138 120.200 0.338 0.000 2.376 9 E HA 0.358 4.726 4.350 0.029 0.000 0.254 9 E C -2.719 174.080 176.600 0.331 0.000 1.213 9 E CA -1.878 54.672 56.400 0.251 0.000 0.945 9 E CB -0.166 29.643 29.700 0.181 0.000 1.057 9 E HN 0.148 nan 8.360 nan 0.000 0.479 10 P HA 0.089 nan 4.420 nan 0.000 0.270 10 P C -1.060 176.437 177.300 0.327 0.000 1.223 10 P CA 0.185 63.425 63.100 0.233 0.000 0.785 10 P CB 0.157 31.927 31.700 0.117 0.000 0.923 11 F N -3.039 116.967 119.950 0.094 0.000 2.741 11 F HA 0.619 5.164 4.527 0.029 0.000 0.311 11 F C 0.661 176.508 175.800 0.078 0.000 1.149 11 F CA -0.518 57.533 58.000 0.085 0.000 0.930 11 F CB 0.477 39.535 39.000 0.098 0.000 1.312 11 F HN 0.545 nan 8.300 nan 0.000 0.450 12 G N 0.404 109.276 108.800 0.121 0.000 2.203 12 G HA2 0.219 4.197 3.960 0.029 0.000 0.263 12 G HA3 0.219 4.197 3.960 0.029 0.000 0.263 12 G C 1.282 176.136 174.900 -0.078 0.000 1.012 12 G CA 1.274 46.367 45.100 -0.011 0.000 0.749 12 G HN 2.779 nan 8.290 nan 0.000 0.512 13 G N -1.650 107.123 108.800 -0.045 0.000 2.258 13 G HA2 -0.233 3.745 3.960 0.029 0.000 0.233 13 G HA3 -0.233 3.745 3.960 0.029 0.000 0.233 13 G C 0.246 175.109 174.900 -0.062 0.000 1.006 13 G CA 0.634 45.710 45.100 -0.040 0.000 0.620 13 G HN 0.957 nan 8.290 nan 0.000 0.511 14 E N 0.741 120.868 120.200 -0.123 0.000 2.452 14 E HA 0.290 4.658 4.350 0.029 0.000 0.261 14 E C 1.113 177.687 176.600 -0.043 0.000 0.987 14 E CA 0.114 56.454 56.400 -0.100 0.000 0.926 14 E CB 0.958 30.559 29.700 -0.164 0.000 0.934 14 E HN 0.273 nan 8.360 nan 0.000 0.452 15 K N 1.480 121.866 120.400 -0.023 0.000 2.365 15 K HA 0.151 4.488 4.320 0.029 0.000 0.197 15 K C 0.824 177.435 176.600 0.019 0.000 1.042 15 K CA 0.389 56.675 56.287 -0.001 0.000 0.987 15 K CB -0.013 32.482 32.500 -0.008 0.000 0.779 15 K HN 0.563 nan 8.250 nan 0.000 0.484 16 I N -3.448 117.138 120.570 0.026 0.000 3.074 16 I HA 0.497 4.685 4.170 0.029 0.000 0.310 16 I C -1.413 174.764 176.117 0.099 0.000 1.153 16 I CA -1.103 60.231 61.300 0.056 0.000 0.993 16 I CB 2.380 40.404 38.000 0.040 0.000 1.237 16 I HN -0.290 nan 8.210 nan 0.000 0.443 17 N N 4.614 123.398 118.700 0.141 0.000 2.549 17 N HA 0.390 5.148 4.740 0.029 0.000 0.281 17 N C -2.141 173.492 175.510 0.205 0.000 1.084 17 N CA -2.105 51.074 53.050 0.215 0.000 0.862 17 N CB 2.377 41.044 38.487 0.302 0.000 1.333 17 N HN 0.459 nan 8.380 nan 0.000 0.523 18 P HA -0.179 nan 4.420 nan 0.000 0.218 18 P C 1.071 178.539 177.300 0.279 0.000 1.146 18 P CA 1.549 64.807 63.100 0.262 0.000 0.820 18 P CB 0.013 31.893 31.700 0.301 0.000 0.778 19 T N -2.869 111.832 114.554 0.244 0.000 2.962 19 T HA -0.133 4.235 4.350 0.029 0.000 0.270 19 T C 1.887 176.679 174.700 0.152 0.000 1.088 19 T CA 1.030 63.246 62.100 0.193 0.000 1.127 19 T CB -0.678 68.315 68.868 0.208 0.000 0.883 19 T HN 0.242 nan 8.240 nan 0.000 0.493 20 E N 1.247 121.543 120.200 0.161 0.000 2.028 20 E HA -0.155 4.212 4.350 0.029 0.000 0.191 20 E C 2.546 179.202 176.600 0.093 0.000 0.988 20 E CA 0.770 57.236 56.400 0.110 0.000 0.799 20 E CB -0.062 29.704 29.700 0.111 0.000 0.755 20 E HN 0.500 nan 8.360 nan 0.000 0.447 21 R N 0.274 120.836 120.500 0.104 0.000 2.081 21 R HA -0.120 4.238 4.340 0.029 0.000 0.235 21 R C 2.569 178.989 176.300 0.201 0.000 1.131 21 R CA 1.630 57.779 56.100 0.083 0.000 0.960 21 R CB -0.428 29.812 30.300 -0.101 0.000 0.856 21 R HN 0.320 nan 8.270 nan 0.000 0.436 22 I N 0.728 121.474 120.570 0.293 0.000 2.118 22 I HA -0.343 3.845 4.170 0.029 0.000 0.241 22 I C 2.663 178.831 176.117 0.086 0.000 1.070 22 I CA 1.550 62.966 61.300 0.194 0.000 1.327 22 I CB -0.560 37.501 38.000 0.101 0.000 1.034 22 I HN 0.244 nan 8.210 nan 0.000 0.405 23 A N 0.819 123.672 122.820 0.054 0.000 1.883 23 A HA -0.239 4.099 4.320 0.029 0.000 0.217 23 A C 2.327 179.924 177.584 0.021 0.000 1.186 23 A CA 1.817 53.861 52.037 0.013 0.000 0.624 23 A CB -0.515 18.480 19.000 -0.008 0.000 0.822 23 A HN 0.353 nan 8.150 nan 0.000 0.444 24 K N -0.651 119.771 120.400 0.035 0.000 2.097 24 K HA -0.141 4.197 4.320 0.029 0.000 0.206 24 K C 1.488 178.104 176.600 0.027 0.000 1.049 24 K CA 1.423 57.725 56.287 0.025 0.000 0.933 24 K CB -0.246 32.268 32.500 0.024 0.000 0.717 24 K HN 0.364 nan 8.250 nan 0.000 0.442 25 D N 0.841 121.276 120.400 0.057 0.000 2.178 25 D HA -0.081 4.577 4.640 0.029 0.000 0.202 25 D C 1.666 177.981 176.300 0.026 0.000 0.974 25 D CA 0.949 54.987 54.000 0.063 0.000 0.841 25 D CB 0.064 40.949 40.800 0.142 0.000 0.953 25 D HN 0.127 nan 8.370 nan 0.000 0.478 26 L N 0.056 121.287 121.223 0.013 0.000 2.509 26 L HA 0.070 4.428 4.340 0.029 0.000 0.222 26 L C 0.535 177.383 176.870 -0.038 0.000 1.123 26 L CA -0.201 54.630 54.840 -0.016 0.000 0.856 26 L CB -0.010 42.035 42.059 -0.022 0.000 0.985 26 L HN -0.146 nan 8.230 nan 0.000 0.456 27 D N 0.638 121.019 120.400 -0.032 0.000 2.450 27 D HA 0.249 4.907 4.640 0.029 0.000 0.247 27 D C 1.242 177.479 176.300 -0.105 0.000 1.162 27 D CA 1.341 55.306 54.000 -0.059 0.000 0.879 27 D CB 0.940 41.722 40.800 -0.030 0.000 1.163 27 D HN 0.268 nan 8.370 nan 0.000 0.472 28 G N 3.091 111.773 108.800 -0.197 0.000 2.225 28 G HA2 -0.271 3.707 3.960 0.029 0.000 0.254 28 G HA3 -0.271 3.707 3.960 0.029 0.000 0.254 28 G C 0.778 175.574 174.900 -0.174 0.000 0.988 28 G CA 0.326 45.294 45.100 -0.219 0.000 0.625 28 G HN 0.816 nan 8.290 nan 0.000 0.527 29 I N -1.391 119.102 120.570 -0.129 0.000 2.945 29 I HA 0.722 4.910 4.170 0.029 0.000 0.292 29 I C 0.080 176.135 176.117 -0.104 0.000 1.093 29 I CA -0.590 60.654 61.300 -0.094 0.000 1.336 29 I CB 0.768 38.731 38.000 -0.062 0.000 1.435 29 I HN -0.005 nan 8.210 nan 0.000 0.593 30 K N 4.950 125.304 120.400 -0.076 0.000 2.324 30 K HA 0.622 4.960 4.320 0.029 0.000 0.253 30 K C -1.193 175.381 176.600 -0.044 0.000 0.932 30 K CA -0.567 55.681 56.287 -0.065 0.000 0.799 30 K CB 2.512 34.976 32.500 -0.060 0.000 1.154 30 K HN 0.558 nan 8.250 nan 0.000 0.425 31 I N 3.056 123.605 120.570 -0.036 0.000 2.464 31 I HA 0.241 4.428 4.170 0.029 0.000 0.277 31 I C 0.673 176.777 176.117 -0.022 0.000 1.040 31 I CA -0.061 61.222 61.300 -0.028 0.000 1.153 31 I CB 1.003 38.987 38.000 -0.027 0.000 1.274 31 I HN 1.002 nan 8.210 nan 0.000 0.469 32 G N 5.776 114.563 108.800 -0.021 0.000 2.509 32 G HA2 -0.248 3.730 3.960 0.029 0.000 0.259 32 G HA3 -0.248 3.730 3.960 0.029 0.000 0.259 32 G C 0.196 175.085 174.900 -0.018 0.000 1.169 32 G CA 0.017 45.107 45.100 -0.017 0.000 0.953 32 G HN 0.568 nan 8.290 nan 0.000 0.563 33 D N 2.147 122.539 120.400 -0.014 0.000 2.358 33 D HA 0.470 5.128 4.640 0.029 0.000 0.224 33 D C 0.986 177.281 176.300 -0.007 0.000 1.123 33 D CA 0.866 54.858 54.000 -0.012 0.000 0.833 33 D CB 0.193 40.987 40.800 -0.009 0.000 0.946 33 D HN 0.812 nan 8.370 nan 0.000 0.505 34 A N 0.934 123.748 122.820 -0.009 0.000 2.274 34 A HA 0.376 4.714 4.320 0.029 0.000 0.309 34 A C 0.061 177.642 177.584 -0.006 0.000 1.226 34 A CA -0.494 51.545 52.037 0.003 0.000 0.853 34 A CB 1.185 20.186 19.000 0.002 0.000 1.146 34 A HN -0.058 nan 8.150 nan 0.000 0.518 35 Q N 2.039 121.852 119.800 0.021 0.000 2.274 35 Q HA 0.516 4.874 4.340 0.029 0.000 0.256 35 Q C -1.051 174.945 176.000 -0.008 0.000 0.927 35 Q CA -0.048 55.726 55.803 -0.049 0.000 0.939 35 Q CB 1.227 29.933 28.738 -0.053 0.000 1.201 35 Q HN 0.485 nan 8.270 nan 0.000 0.426 36 V N 5.459 125.291 119.914 -0.136 0.000 2.472 36 V HA 0.511 4.649 4.120 0.029 0.000 0.290 36 V C -0.708 175.275 176.094 -0.186 0.000 1.037 36 V CA -0.518 61.760 62.300 -0.038 0.000 0.908 36 V CB 0.762 32.556 31.823 -0.048 0.000 0.985 36 V HN 0.643 nan 8.190 nan 0.000 0.454 37 F N 2.082 121.999 119.950 -0.055 0.000 2.467 37 F HA 0.740 5.285 4.527 0.029 0.000 0.336 37 F C 0.708 176.473 175.800 -0.059 0.000 1.123 37 F CA -0.782 57.188 58.000 -0.051 0.000 0.964 37 F CB 1.997 40.967 39.000 -0.050 0.000 1.136 37 F HN 0.546 nan 8.300 nan 0.000 0.447 38 G N 3.691 112.546 108.800 0.092 0.000 2.422 38 G HA2 0.688 4.665 3.960 0.029 0.000 0.317 38 G HA3 0.688 4.665 3.960 0.029 0.000 0.317 38 G C -0.829 174.089 174.900 0.030 0.000 1.210 38 G CA -0.727 44.394 45.100 0.034 0.000 0.930 38 G HN 0.360 nan 8.290 nan 0.000 0.468 39 R N 1.728 122.228 120.500 0.001 0.000 2.628 39 R HA 0.436 4.794 4.340 0.029 0.000 0.288 39 R C -1.070 175.197 176.300 -0.056 0.000 0.980 39 R CA -0.819 55.272 56.100 -0.014 0.000 0.891 39 R CB 2.254 32.547 30.300 -0.012 0.000 1.188 39 R HN 0.330 nan 8.270 nan 0.000 0.450 40 V N 4.846 124.734 119.914 -0.044 0.000 2.383 40 V HA 0.388 4.525 4.120 0.029 0.000 0.275 40 V C 0.494 176.539 176.094 -0.082 0.000 1.036 40 V CA -0.625 61.639 62.300 -0.061 0.000 0.889 40 V CB 1.214 33.035 31.823 -0.002 0.000 0.985 40 V HN 0.468 nan 8.190 nan 0.000 0.459 41 L N 7.574 128.685 121.223 -0.188 0.000 2.343 41 L HA 0.557 4.915 4.340 0.029 0.000 0.275 41 L C -2.176 174.706 176.870 0.021 0.000 1.056 41 L CA -1.821 52.925 54.840 -0.156 0.000 0.804 41 L CB 1.895 43.729 42.059 -0.374 0.000 1.203 41 L HN 0.412 nan 8.230 nan 0.000 0.440 42 P HA 0.089 nan 4.420 nan 0.000 0.284 42 P C -0.437 176.947 177.300 0.140 0.000 1.253 42 P CA -0.362 62.805 63.100 0.112 0.000 0.800 42 P CB 1.637 33.371 31.700 0.056 0.000 0.961 43 V N 3.809 123.768 119.914 0.075 0.000 1.973 43 V HA 0.087 4.225 4.120 0.029 0.000 0.255 43 V C 0.418 176.330 176.094 -0.304 0.000 1.605 43 V CA 0.218 62.403 62.300 -0.192 0.000 1.542 43 V CB -0.480 31.202 31.823 -0.236 0.000 1.504 43 V HN 0.280 nan 8.190 nan 0.000 0.505 44 V N 2.739 122.479 119.914 -0.290 0.000 2.612 44 V HA 0.441 4.579 4.120 0.029 0.000 0.301 44 V C -0.259 175.647 176.094 -0.313 0.000 1.059 44 V CA -0.870 61.265 62.300 -0.275 0.000 0.886 44 V CB 1.986 33.764 31.823 -0.074 0.000 1.007 44 V HN 0.458 nan 8.190 nan 0.000 0.426 45 F N 3.328 123.115 119.950 -0.272 0.000 2.553 45 F HA 0.452 4.973 4.527 -0.010 0.000 0.356 45 F C 1.655 177.386 175.800 -0.115 0.000 1.142 45 F CA 2.158 59.915 58.000 -0.405 0.000 1.322 45 F CB 0.763 39.494 39.000 -0.449 0.000 1.126 45 F HN 0.835 nan 8.300 nan 0.000 0.599 46 G N 1.948 110.903 108.800 0.258 0.000 5.155 46 G HA2 -0.457 3.521 3.960 0.029 0.000 0.239 46 G HA3 -0.457 3.521 3.960 0.029 0.000 0.239 46 G C 1.369 176.381 174.900 0.187 0.000 1.409 46 G CA 0.540 45.782 45.100 0.236 0.000 0.927 46 G HN 0.673 nan 8.290 nan 0.000 0.710 47 K N 1.421 121.892 120.400 0.119 0.000 2.074 47 K HA 0.098 4.436 4.320 0.029 0.000 0.209 47 K C 2.895 179.556 176.600 0.102 0.000 1.048 47 K CA 2.393 58.733 56.287 0.087 0.000 0.926 47 K CB -0.481 32.051 32.500 0.054 0.000 0.713 47 K HN 0.858 nan 8.250 nan 0.000 0.444 48 A N 1.332 124.233 122.820 0.136 0.000 1.933 48 A HA -0.207 4.130 4.320 0.029 0.000 0.218 48 A C 2.028 179.709 177.584 0.161 0.000 1.175 48 A CA 1.860 53.992 52.037 0.158 0.000 0.628 48 A CB -0.466 18.669 19.000 0.225 0.000 0.814 48 A HN 0.432 nan 8.150 nan 0.000 0.444 49 K N -0.110 120.434 120.400 0.240 0.000 2.057 49 K HA -0.177 4.160 4.320 0.029 0.000 0.206 49 K C 1.889 178.520 176.600 0.052 0.000 1.050 49 K CA 1.656 57.998 56.287 0.092 0.000 0.935 49 K CB -0.184 32.391 32.500 0.125 0.000 0.715 49 K HN 0.620 nan 8.250 nan 0.000 0.439 50 E N 0.013 120.258 120.200 0.074 0.000 2.031 50 E HA -0.180 4.187 4.350 0.029 0.000 0.193 50 E C 1.990 178.605 176.600 0.026 0.000 0.994 50 E CA 1.597 58.027 56.400 0.049 0.000 0.800 50 E CB -0.031 29.702 29.700 0.054 0.000 0.752 50 E HN 0.088 nan 8.360 nan 0.000 0.447 51 V N 1.878 121.807 119.914 0.025 0.000 2.332 51 V HA -0.265 3.873 4.120 0.029 0.000 0.248 51 V C 2.322 178.403 176.094 -0.022 0.000 1.055 51 V CA 1.437 63.739 62.300 0.003 0.000 1.038 51 V CB -0.483 31.342 31.823 0.003 0.000 0.651 51 V HN 0.331 nan 8.190 nan 0.000 0.450 52 L N -0.171 121.032 121.223 -0.033 0.000 1.994 52 L HA -0.151 4.207 4.340 0.029 0.000 0.208 52 L C 2.892 179.707 176.870 -0.091 0.000 1.071 52 L CA 1.873 56.668 54.840 -0.075 0.000 0.745 52 L CB -0.448 41.546 42.059 -0.108 0.000 0.892 52 L HN 0.380 nan 8.230 nan 0.000 0.431 53 E N 0.312 120.478 120.200 -0.058 0.000 2.085 53 E HA -0.261 4.107 4.350 0.029 0.000 0.194 53 E C 2.077 178.665 176.600 -0.020 0.000 0.994 53 E CA 1.334 57.713 56.400 -0.035 0.000 0.801 53 E CB -0.196 29.527 29.700 0.038 0.000 0.743 53 E HN 0.544 nan 8.360 nan 0.000 0.453 54 K N 0.192 120.588 120.400 -0.007 0.000 2.026 54 K HA -0.069 4.269 4.320 0.029 0.000 0.208 54 K C 2.348 178.933 176.600 -0.024 0.000 1.048 54 K CA 1.576 57.863 56.287 -0.000 0.000 0.929 54 K CB -0.233 32.270 32.500 0.004 0.000 0.713 54 K HN 0.047 nan 8.250 nan 0.000 0.439 55 T N 2.127 116.654 114.554 -0.045 0.000 2.708 55 T HA -0.116 4.252 4.350 0.029 0.000 0.266 55 T C 1.899 176.539 174.700 -0.100 0.000 1.037 55 T CA 1.127 63.187 62.100 -0.068 0.000 1.146 55 T CB -0.228 68.603 68.868 -0.063 0.000 0.865 55 T HN 0.101 nan 8.240 nan 0.000 0.435 56 L N 0.622 121.772 121.223 -0.122 0.000 2.046 56 L HA -0.110 4.247 4.340 0.029 0.000 0.208 56 L C 2.790 179.680 176.870 0.033 0.000 1.077 56 L CA 1.547 56.305 54.840 -0.136 0.000 0.747 56 L CB -0.489 41.297 42.059 -0.455 0.000 0.896 56 L HN 0.369 nan 8.230 nan 0.000 0.432 57 E N 0.223 120.455 120.200 0.052 0.000 2.106 57 E HA -0.267 4.101 4.350 0.029 0.000 0.192 57 E C 2.094 178.706 176.600 0.019 0.000 0.984 57 E CA 1.178 57.666 56.400 0.147 0.000 0.806 57 E CB 0.103 29.886 29.700 0.137 0.000 0.750 57 E HN 0.480 nan 8.360 nan 0.000 0.458 58 E N 0.172 120.351 120.200 -0.034 0.000 2.076 58 E HA -0.125 4.243 4.350 0.029 0.000 0.190 58 E C 2.011 178.523 176.600 -0.146 0.000 0.979 58 E CA 0.949 57.307 56.400 -0.070 0.000 0.807 58 E CB 0.045 29.713 29.700 -0.054 0.000 0.761 58 E HN 0.378 nan 8.360 nan 0.000 0.454 59 I N 0.417 120.854 120.570 -0.222 0.000 2.867 59 I HA -0.046 4.141 4.170 0.029 0.000 0.265 59 I C 0.350 176.249 176.117 -0.364 0.000 1.162 59 I CA 0.225 61.282 61.300 -0.405 0.000 1.471 59 I CB 0.102 37.719 38.000 -0.638 0.000 1.123 59 I HN -0.050 nan 8.210 nan 0.000 0.440 60 K N 0.505 120.737 120.400 -0.280 0.000 3.419 60 K HA -0.156 4.182 4.320 0.029 0.000 0.272 60 K C -2.355 174.059 176.600 -0.309 0.000 0.973 60 K CA -0.284 55.745 56.287 -0.430 0.000 0.749 60 K CB -1.639 30.472 32.500 -0.649 0.000 1.403 60 K HN 0.241 nan 8.250 nan 0.000 0.456 61 P HA 0.010 nan 4.420 nan 0.000 0.272 61 P C 0.340 177.616 177.300 -0.039 0.000 1.223 61 P CA -0.218 62.802 63.100 -0.134 0.000 0.784 61 P CB 0.573 32.196 31.700 -0.128 0.000 0.923 62 D N 0.647 121.024 120.400 -0.039 0.000 2.240 62 D HA 0.095 4.753 4.640 0.029 0.000 0.206 62 D C 0.662 176.957 176.300 -0.007 0.000 0.963 62 D CA 1.217 55.211 54.000 -0.009 0.000 0.863 62 D CB 0.426 41.217 40.800 -0.016 0.000 0.973 62 D HN 0.313 nan 8.370 nan 0.000 0.501 63 I N 0.382 120.935 120.570 -0.029 0.000 2.582 63 I HA 0.440 4.627 4.170 0.029 0.000 0.292 63 I C -0.948 175.112 176.117 -0.095 0.000 1.066 63 I CA -0.923 60.347 61.300 -0.051 0.000 1.053 63 I CB 2.496 40.467 38.000 -0.048 0.000 1.241 63 I HN -0.251 nan 8.210 nan 0.000 0.421 64 A N 7.459 130.193 122.820 -0.143 0.000 2.357 64 A HA 0.796 5.134 4.320 0.029 0.000 0.295 64 A C -0.896 176.421 177.584 -0.446 0.000 1.121 64 A CA -0.325 51.537 52.037 -0.292 0.000 0.742 64 A CB 0.685 19.546 19.000 -0.233 0.000 1.181 64 A HN 0.654 nan 8.150 nan 0.000 0.454 65 I N 4.378 124.650 120.570 -0.498 0.000 2.382 65 I HA 0.287 4.475 4.170 0.029 0.000 0.285 65 I C -0.653 175.104 176.117 -0.601 0.000 1.007 65 I CA -0.524 60.507 61.300 -0.449 0.000 1.142 65 I CB 1.157 39.006 38.000 -0.252 0.000 1.289 65 I HN 0.614 nan 8.210 nan 0.000 0.453 66 H N 5.937 124.798 119.070 -0.348 0.000 2.488 66 H HA 0.465 5.041 4.556 0.033 0.000 0.322 66 H C -0.500 174.132 175.328 -1.160 0.000 1.078 66 H CA -0.539 55.152 56.048 -0.595 0.000 1.260 66 H CB 1.988 31.503 29.762 -0.411 0.000 1.425 66 H HN 0.192 nan 8.280 nan 0.000 0.471 67 V N 2.285 121.774 119.914 -0.709 0.000 2.581 67 V HA 0.713 4.850 4.120 0.029 0.000 0.303 67 V C 0.702 176.665 176.094 -0.219 0.000 1.041 67 V CA -0.728 61.225 62.300 -0.579 0.000 0.907 67 V CB 1.962 33.650 31.823 -0.225 0.000 0.994 67 V HN 0.958 nan 8.190 nan 0.000 0.442 68 G N 2.067 110.906 108.800 0.065 0.000 2.690 68 G HA2 0.618 4.596 3.960 0.029 0.000 0.291 68 G HA3 0.618 4.596 3.960 0.029 0.000 0.291 68 G C -1.746 173.459 174.900 0.508 0.000 1.403 68 G CA -0.789 44.621 45.100 0.516 0.000 0.864 68 G HN 0.685 nan 8.290 nan 0.000 0.480 69 L N 0.914 122.451 121.223 0.522 0.000 2.305 69 L HA 0.650 5.008 4.340 0.029 0.000 0.281 69 L C 0.251 177.351 176.870 0.383 0.000 1.085 69 L CA -0.747 54.344 54.840 0.417 0.000 0.813 69 L CB 1.374 43.676 42.059 0.406 0.000 1.157 69 L HN 0.614 nan 8.230 nan 0.000 0.436 70 A N 6.826 129.743 122.820 0.162 0.000 2.802 70 A HA 0.542 4.880 4.320 0.029 0.000 0.344 70 A C -2.461 174.995 177.584 -0.214 0.000 1.215 70 A CA -1.445 50.535 52.037 -0.095 0.000 0.821 70 A CB 0.127 18.978 19.000 -0.249 0.000 1.099 70 A HN 0.508 nan 8.150 nan 0.000 0.479 71 P HA 0.211 nan 4.420 nan 0.000 0.258 71 P C 1.245 178.347 177.300 -0.330 0.000 1.172 71 P CA 2.243 64.899 63.100 -0.741 0.000 0.762 71 P CB 0.677 32.075 31.700 -0.502 0.000 0.764 72 G N 2.658 111.320 108.800 -0.230 0.000 2.279 72 G HA2 -0.247 3.731 3.960 0.029 0.000 0.223 72 G HA3 -0.247 3.731 3.960 0.029 0.000 0.223 72 G C 0.392 175.303 174.900 0.018 0.000 1.015 72 G CA -0.481 44.615 45.100 -0.007 0.000 0.621 72 G HN 0.543 nan 8.290 nan 0.000 0.506 73 R N 1.220 121.718 120.500 -0.004 0.000 2.491 73 R HA 0.463 4.821 4.340 0.029 0.000 0.283 73 R C 1.895 178.260 176.300 0.109 0.000 1.072 73 R CA 0.711 56.858 56.100 0.078 0.000 1.048 73 R CB 0.805 31.163 30.300 0.097 0.000 0.983 73 R HN 0.437 nan 8.270 nan 0.000 0.450 74 S N 0.953 116.736 115.700 0.138 0.000 2.524 74 S HA 0.268 4.756 4.470 0.029 0.000 0.216 74 S C 0.522 175.216 174.600 0.156 0.000 0.987 74 S CA 0.140 58.416 58.200 0.126 0.000 0.909 74 S CB 0.548 63.797 63.200 0.082 0.000 0.781 74 S HN 0.605 nan 8.310 nan 0.000 0.521 75 A N 0.726 123.687 122.820 0.236 0.000 2.567 75 A HA 0.679 5.017 4.320 0.029 0.000 0.289 75 A C -0.778 176.912 177.584 0.177 0.000 1.177 75 A CA -0.893 51.278 52.037 0.223 0.000 0.694 75 A CB 0.426 19.601 19.000 0.291 0.000 1.292 75 A HN 0.197 nan 8.150 nan 0.000 0.425 76 I N 2.314 122.951 120.570 0.111 0.000 2.618 76 I HA 0.213 4.400 4.170 0.029 0.000 0.284 76 I C 0.622 176.665 176.117 -0.124 0.000 1.146 76 I CA 0.769 62.088 61.300 0.031 0.000 1.425 76 I CB 0.271 38.289 38.000 0.030 0.000 1.383 76 I HN 0.657 nan 8.210 nan 0.000 0.562 77 S N 7.119 122.713 115.700 -0.177 0.000 2.519 77 S HA 0.692 5.180 4.470 0.029 0.000 0.309 77 S C -0.637 173.883 174.600 -0.133 0.000 1.100 77 S CA -0.851 57.088 58.200 -0.435 0.000 1.059 77 S CB 1.585 64.464 63.200 -0.536 0.000 1.008 77 S HN 0.381 nan 8.310 nan 0.000 0.478 78 I N 2.992 123.478 120.570 -0.139 0.000 2.321 78 I HA 0.295 4.483 4.170 0.029 0.000 0.291 78 I C 0.105 176.249 176.117 0.045 0.000 0.998 78 I CA -0.603 60.692 61.300 -0.008 0.000 1.227 78 I CB 1.027 39.014 38.000 -0.022 0.000 1.368 78 I HN 0.572 nan 8.210 nan 0.000 0.466 79 E N 6.084 126.366 120.200 0.137 0.000 2.344 79 E HA 0.071 4.439 4.350 0.029 0.000 0.270 79 E C 0.662 177.358 176.600 0.159 0.000 1.021 79 E CA -0.020 56.479 56.400 0.164 0.000 0.887 79 E CB 1.465 31.294 29.700 0.215 0.000 0.997 79 E HN 0.518 nan 8.360 nan 0.000 0.429 80 R N 3.190 123.790 120.500 0.166 0.000 2.189 80 R HA 0.231 4.589 4.340 0.029 0.000 0.203 80 R C 0.531 177.023 176.300 0.320 0.000 1.012 80 R CA 0.347 56.570 56.100 0.204 0.000 1.015 80 R CB 0.548 30.956 30.300 0.180 0.000 0.938 80 R HN 0.589 nan 8.270 nan 0.000 0.472 81 I N 0.287 121.011 120.570 0.257 0.000 2.752 81 I HA 0.466 4.654 4.170 0.029 0.000 0.295 81 I C -1.877 174.341 176.117 0.169 0.000 1.219 81 I CA -0.975 60.462 61.300 0.228 0.000 1.030 81 I CB 2.259 40.366 38.000 0.180 0.000 1.259 81 I HN 0.066 nan 8.210 nan 0.000 0.423 82 A N 6.953 129.888 122.820 0.192 0.000 2.318 82 A HA 0.707 5.044 4.320 0.029 0.000 0.324 82 A C -0.887 176.858 177.584 0.270 0.000 1.170 82 A CA -0.500 51.683 52.037 0.243 0.000 0.810 82 A CB 1.342 20.537 19.000 0.325 0.000 1.198 82 A HN 0.806 nan 8.150 nan 0.000 0.484 83 V N 0.915 120.916 119.914 0.146 0.000 2.630 83 V HA 0.540 4.677 4.120 0.029 0.000 0.305 83 V C 0.132 176.073 176.094 -0.254 0.000 1.046 83 V CA -0.933 61.367 62.300 -0.000 0.000 0.934 83 V CB 1.745 33.545 31.823 -0.038 0.000 1.003 83 V HN 0.772 nan 8.190 nan 0.000 0.451 84 N N 3.195 121.605 118.700 -0.483 0.000 3.178 84 N HA 0.560 5.318 4.740 0.029 0.000 0.300 84 N C -0.334 174.927 175.510 -0.415 0.000 1.242 84 N CA 0.762 53.299 53.050 -0.855 0.000 1.192 84 N CB -0.373 37.705 38.487 -0.682 0.000 1.463 84 N HN 1.245 nan 8.380 nan 0.000 0.539 85 A N 1.539 124.183 122.820 -0.292 0.000 2.605 85 A HA 0.644 4.981 4.320 0.029 0.000 0.294 85 A C -1.321 176.207 177.584 -0.094 0.000 1.062 85 A CA -0.663 51.276 52.037 -0.164 0.000 0.682 85 A CB 0.985 19.911 19.000 -0.123 0.000 1.278 85 A HN 0.269 nan 8.150 nan 0.000 0.410 86 I N 1.198 121.705 120.570 -0.105 0.000 2.499 86 I HA 0.481 4.669 4.170 0.029 0.000 0.288 86 I C -1.342 174.709 176.117 -0.111 0.000 1.048 86 I CA -0.270 60.960 61.300 -0.117 0.000 1.062 86 I CB 2.340 40.156 38.000 -0.306 0.000 1.238 86 I HN 0.615 nan 8.210 nan 0.000 0.426 87 D N 5.492 125.868 120.400 -0.040 0.000 2.668 87 D HA 0.364 5.021 4.640 0.029 0.000 0.247 87 D C -0.427 175.895 176.300 0.036 0.000 1.268 87 D CA -0.149 53.834 54.000 -0.028 0.000 0.842 87 D CB 1.276 42.060 40.800 -0.025 0.000 1.399 87 D HN 0.581 nan 8.370 nan 0.000 0.530 88 A N 2.411 125.276 122.820 0.075 0.000 2.454 88 A HA 0.257 4.594 4.320 0.029 0.000 0.260 88 A C 1.469 179.089 177.584 0.060 0.000 1.106 88 A CA -0.217 51.935 52.037 0.192 0.000 0.780 88 A CB 0.614 19.848 19.000 0.391 0.000 1.044 88 A HN 0.531 nan 8.150 nan 0.000 0.498 89 R N 1.683 122.170 120.500 -0.021 0.000 2.119 89 R HA 0.078 4.436 4.340 0.029 0.000 0.222 89 R C 0.515 176.789 176.300 -0.044 0.000 1.088 89 R CA 1.307 57.377 56.100 -0.050 0.000 0.984 89 R CB -0.191 30.056 30.300 -0.089 0.000 0.884 89 R HN 0.873 nan 8.270 nan 0.000 0.447 90 I N -2.502 118.026 120.570 -0.069 0.000 3.002 90 I HA 0.592 4.780 4.170 0.029 0.000 0.310 90 I C -2.726 173.469 176.117 0.130 0.000 1.087 90 I CA -3.136 58.159 61.300 -0.009 0.000 1.017 90 I CB 2.385 40.348 38.000 -0.061 0.000 1.226 90 I HN -0.207 nan 8.210 nan 0.000 0.443 91 P HA 0.168 nan 4.420 nan 0.000 0.276 91 P C -1.258 176.220 177.300 0.296 0.000 1.261 91 P CA -0.036 63.194 63.100 0.215 0.000 0.800 91 P CB 0.697 32.475 31.700 0.131 0.000 1.066 92 D N -0.690 119.852 120.400 0.237 0.000 2.440 92 D HA 0.022 4.680 4.640 0.029 0.000 0.269 92 D C 0.631 176.979 176.300 0.080 0.000 1.249 92 D CA -0.436 53.605 54.000 0.068 0.000 1.055 92 D CB -0.777 39.894 40.800 -0.215 0.000 1.104 92 D HN 0.310 nan 8.370 nan 0.000 0.561 93 N N -0.971 117.743 118.700 0.024 0.000 2.571 93 N HA -0.069 4.689 4.740 0.029 0.000 0.189 93 N C 0.402 175.942 175.510 0.049 0.000 1.154 93 N CA 0.208 53.295 53.050 0.061 0.000 0.907 93 N CB 0.252 38.776 38.487 0.062 0.000 0.977 93 N HN 0.351 nan 8.380 nan 0.000 0.449 94 E N -0.661 119.564 120.200 0.042 0.000 2.498 94 E HA 0.105 4.472 4.350 0.029 0.000 0.203 94 E C 1.167 177.800 176.600 0.055 0.000 1.013 94 E CA 0.003 56.430 56.400 0.045 0.000 0.927 94 E CB 0.933 30.657 29.700 0.040 0.000 1.012 94 E HN 0.374 nan 8.360 nan 0.000 0.482 95 G N 2.570 111.412 108.800 0.069 0.000 2.175 95 G HA2 -0.284 3.693 3.960 0.029 0.000 0.244 95 G HA3 -0.284 3.693 3.960 0.029 0.000 0.244 95 G C 0.213 175.160 174.900 0.078 0.000 0.982 95 G CA 0.407 45.549 45.100 0.069 0.000 0.641 95 G HN 0.307 nan 8.290 nan 0.000 0.527 96 K N 0.122 120.580 120.400 0.097 0.000 2.205 96 K HA 0.661 4.998 4.320 0.029 0.000 0.279 96 K C -0.378 176.306 176.600 0.140 0.000 1.027 96 K CA -0.684 55.661 56.287 0.097 0.000 0.932 96 K CB 1.854 34.406 32.500 0.088 0.000 1.032 96 K HN 0.109 nan 8.250 nan 0.000 0.466 97 K N 4.420 124.865 120.400 0.075 0.000 2.527 97 K HA 0.271 4.609 4.320 0.029 0.000 0.240 97 K C -1.049 175.531 176.600 -0.034 0.000 0.989 97 K CA -0.433 55.896 56.287 0.071 0.000 0.985 97 K CB 0.627 33.162 32.500 0.059 0.000 1.221 97 K HN 0.641 nan 8.250 nan 0.000 0.458 98 I N 3.585 124.063 120.570 -0.153 0.000 2.395 98 I HA 0.167 4.355 4.170 0.029 0.000 0.289 98 I C -0.028 175.975 176.117 -0.190 0.000 1.023 98 I CA -0.268 60.871 61.300 -0.269 0.000 1.350 98 I CB 1.206 38.852 38.000 -0.590 0.000 1.409 98 I HN 0.478 nan 8.210 nan 0.000 0.507 99 E N 5.271 125.391 120.200 -0.134 0.000 2.210 99 E HA 0.219 4.587 4.350 0.029 0.000 0.266 99 E C -1.280 175.264 176.600 -0.094 0.000 0.883 99 E CA -0.878 55.467 56.400 -0.092 0.000 0.761 99 E CB 1.488 31.154 29.700 -0.057 0.000 1.156 99 E HN 0.465 nan 8.360 nan 0.000 0.412 100 D N 2.523 122.872 120.400 -0.085 0.000 3.003 100 D HA -0.209 4.449 4.640 0.029 0.000 0.223 100 D C -0.592 175.652 176.300 -0.092 0.000 1.204 100 D CA 1.377 55.329 54.000 -0.079 0.000 0.828 100 D CB -0.523 40.241 40.800 -0.060 0.000 0.918 100 D HN 0.501 nan 8.370 nan 0.000 0.401 101 E N 0.171 120.302 120.200 -0.116 0.000 2.331 101 E HA 0.428 4.795 4.350 0.029 0.000 0.275 101 E C -2.585 173.940 176.600 -0.125 0.000 0.895 101 E CA -1.859 54.470 56.400 -0.118 0.000 0.753 101 E CB 2.554 32.169 29.700 -0.142 0.000 1.216 101 E HN -0.106 nan 8.360 nan 0.000 0.434 102 P HA 0.149 nan 4.420 nan 0.000 0.276 102 P C 0.243 177.469 177.300 -0.122 0.000 1.244 102 P CA -0.003 63.013 63.100 -0.140 0.000 0.801 102 P CB 1.258 32.884 31.700 -0.122 0.000 1.006 103 I N 0.224 120.690 120.570 -0.173 0.000 2.429 103 I HA -0.017 4.170 4.170 0.029 0.000 0.247 103 I C 0.653 176.741 176.117 -0.048 0.000 1.099 103 I CA 1.102 62.361 61.300 -0.070 0.000 1.422 103 I CB 0.091 38.004 38.000 -0.146 0.000 1.112 103 I HN 0.023 nan 8.210 nan 0.000 0.430 104 V N 2.657 122.505 119.914 -0.110 0.000 2.357 104 V HA 0.301 4.439 4.120 0.029 0.000 0.281 104 V C -2.471 173.576 176.094 -0.077 0.000 1.015 104 V CA -1.572 60.687 62.300 -0.070 0.000 0.827 104 V CB 0.949 32.692 31.823 -0.133 0.000 1.018 104 V HN -0.001 nan 8.190 nan 0.000 0.432 105 P HA 0.198 nan 4.420 nan 0.000 0.262 105 P C 1.142 178.426 177.300 -0.028 0.000 1.182 105 P CA 1.529 64.603 63.100 -0.044 0.000 0.761 105 P CB 0.696 32.379 31.700 -0.028 0.000 0.795 106 G N 1.671 110.451 108.800 -0.032 0.000 2.234 106 G HA2 -0.237 3.740 3.960 0.029 0.000 0.260 106 G HA3 -0.237 3.740 3.960 0.029 0.000 0.260 106 G C 0.534 175.432 174.900 -0.003 0.000 0.987 106 G CA 0.135 45.227 45.100 -0.014 0.000 0.625 106 G HN 0.859 nan 8.290 nan 0.000 0.532 107 A N 0.671 123.483 122.820 -0.012 0.000 2.296 107 A HA 0.717 5.055 4.320 0.029 0.000 0.264 107 A C -1.465 176.111 177.584 -0.013 0.000 1.097 107 A CA -0.604 51.444 52.037 0.019 0.000 0.811 107 A CB 0.063 19.032 19.000 -0.050 0.000 1.072 107 A HN 0.210 nan 8.150 nan 0.000 0.495 108 P HA 0.104 nan 4.420 nan 0.000 0.266 108 P C 0.781 177.987 177.300 -0.157 0.000 1.195 108 P CA 0.259 63.251 63.100 -0.179 0.000 0.768 108 P CB 0.369 31.811 31.700 -0.430 0.000 0.838 109 T N 0.472 114.931 114.554 -0.158 0.000 2.778 109 T HA 0.013 4.380 4.350 0.029 0.000 0.269 109 T C 0.747 175.365 174.700 -0.136 0.000 1.050 109 T CA 1.785 63.798 62.100 -0.146 0.000 1.137 109 T CB -0.154 68.639 68.868 -0.125 0.000 0.860 109 T HN 0.666 nan 8.240 nan 0.000 0.468 110 A N -0.750 121.958 122.820 -0.187 0.000 2.610 110 A HA 0.709 5.047 4.320 0.029 0.000 0.291 110 A C -2.146 175.235 177.584 -0.339 0.000 1.086 110 A CA -0.880 51.076 52.037 -0.135 0.000 0.677 110 A CB 0.988 19.890 19.000 -0.163 0.000 1.278 110 A HN 0.256 nan 8.150 nan 0.000 0.414 111 Y N -0.663 119.616 120.300 -0.035 0.000 2.442 111 Y HA 0.589 5.155 4.550 0.027 0.000 0.344 111 Y C -0.438 175.421 175.900 -0.068 0.000 0.976 111 Y CA -0.413 57.632 58.100 -0.092 0.000 1.040 111 Y CB 2.173 40.579 38.460 -0.090 0.000 1.228 111 Y HN 0.647 nan 8.280 nan 0.000 0.451 112 F N 1.188 121.270 119.950 0.220 0.000 2.375 112 F HA 0.243 4.788 4.527 0.031 0.000 0.333 112 F C 0.908 176.780 175.800 0.121 0.000 1.104 112 F CA -0.530 57.554 58.000 0.140 0.000 1.149 112 F CB 1.210 40.270 39.000 0.100 0.000 1.190 112 F HN 0.366 nan 8.300 nan 0.000 0.533 113 S N 0.782 116.681 115.700 0.332 0.000 2.562 113 S HA 0.024 4.512 4.470 0.029 0.000 0.281 113 S C 0.928 175.613 174.600 0.142 0.000 1.333 113 S CA -0.242 58.075 58.200 0.194 0.000 1.052 113 S CB 0.596 63.893 63.200 0.163 0.000 0.884 113 S HN 0.790 nan 8.310 nan 0.000 0.506 114 T N 3.290 117.897 114.554 0.088 0.000 3.086 114 T HA 0.315 4.683 4.350 0.029 0.000 0.250 114 T C 0.602 175.317 174.700 0.025 0.000 1.074 114 T CA -0.271 61.861 62.100 0.054 0.000 0.988 114 T CB -0.421 68.466 68.868 0.033 0.000 0.988 114 T HN 0.477 nan 8.240 nan 0.000 0.530 115 L N 2.614 123.852 121.223 0.026 0.000 2.436 115 L HA 0.339 4.696 4.340 0.029 0.000 0.265 115 L C -1.778 175.091 176.870 -0.001 0.000 1.168 115 L CA -2.342 52.500 54.840 0.004 0.000 0.815 115 L CB 0.356 42.415 42.059 -0.000 0.000 1.109 115 L HN -0.043 nan 8.230 nan 0.000 0.462 116 P HA 0.059 nan 4.420 nan 0.000 0.237 116 P C 1.024 178.309 177.300 -0.025 0.000 1.788 116 P CA -0.097 62.991 63.100 -0.020 0.000 1.061 116 P CB -0.250 31.437 31.700 -0.022 0.000 1.967 117 I N -0.738 119.821 120.570 -0.018 0.000 2.194 117 I HA -0.265 3.922 4.170 0.029 0.000 0.246 117 I C 1.541 177.636 176.117 -0.036 0.000 1.093 117 I CA 1.525 62.814 61.300 -0.019 0.000 1.355 117 I CB -0.762 37.239 38.000 0.002 0.000 1.046 117 I HN -0.073 nan 8.210 nan 0.000 0.413 118 K N 1.820 122.198 120.400 -0.037 0.000 2.057 118 K HA -0.072 4.266 4.320 0.029 0.000 0.206 118 K C 2.074 178.637 176.600 -0.062 0.000 1.050 118 K CA 1.497 57.757 56.287 -0.045 0.000 0.935 118 K CB -0.361 32.119 32.500 -0.034 0.000 0.715 118 K HN 0.524 nan 8.250 nan 0.000 0.439 119 K N 0.520 120.890 120.400 -0.050 0.000 2.097 119 K HA 0.006 4.344 4.320 0.029 0.000 0.205 119 K C 2.279 178.839 176.600 -0.066 0.000 1.050 119 K CA 0.869 57.125 56.287 -0.051 0.000 0.938 119 K CB -0.151 32.327 32.500 -0.036 0.000 0.718 119 K HN 0.061 nan 8.250 nan 0.000 0.442 120 I N 1.306 121.837 120.570 -0.064 0.000 2.127 120 I HA -0.325 3.863 4.170 0.029 0.000 0.241 120 I C 2.724 178.776 176.117 -0.108 0.000 1.075 120 I CA 1.273 62.532 61.300 -0.069 0.000 1.334 120 I CB -0.225 37.742 38.000 -0.056 0.000 1.040 120 I HN 0.242 nan 8.210 nan 0.000 0.405 121 M N 0.777 120.290 119.600 -0.145 0.000 2.080 121 M HA -0.261 4.237 4.480 0.029 0.000 0.260 121 M C 2.429 178.432 176.300 -0.495 0.000 1.068 121 M CA 1.866 56.999 55.300 -0.278 0.000 1.109 121 M CB -0.247 32.210 32.600 -0.238 0.000 1.342 121 M HN 0.037 nan 8.290 nan 0.000 0.405 122 K N 0.616 120.825 120.400 -0.319 0.000 2.097 122 K HA -0.232 4.105 4.320 0.029 0.000 0.206 122 K C 1.910 178.445 176.600 -0.109 0.000 1.049 122 K CA 1.737 57.891 56.287 -0.222 0.000 0.933 122 K CB -0.210 32.237 32.500 -0.090 0.000 0.717 122 K HN 0.226 nan 8.250 nan 0.000 0.442 123 K N 0.999 121.347 120.400 -0.087 0.000 2.155 123 K HA 0.010 4.348 4.320 0.029 0.000 0.203 123 K C 2.147 178.739 176.600 -0.014 0.000 1.052 123 K CA 0.855 57.121 56.287 -0.036 0.000 0.948 123 K CB -0.163 32.315 32.500 -0.036 0.000 0.728 123 K HN 0.138 nan 8.250 nan 0.000 0.448 124 L N -0.446 120.755 121.223 -0.037 0.000 2.093 124 L HA -0.167 4.191 4.340 0.029 0.000 0.208 124 L C 2.198 179.146 176.870 0.130 0.000 1.085 124 L CA 1.446 56.301 54.840 0.025 0.000 0.755 124 L CB -0.501 41.568 42.059 0.017 0.000 0.904 124 L HN 0.406 nan 8.230 nan 0.000 0.435 125 H N -0.256 118.825 119.070 0.019 0.000 2.352 125 H HA -0.179 4.394 4.556 0.029 0.000 0.299 125 H C 2.095 177.433 175.328 0.016 0.000 1.097 125 H CA 1.213 57.275 56.048 0.023 0.000 1.311 125 H CB 0.175 29.953 29.762 0.027 0.000 1.377 125 H HN 0.416 nan 8.280 nan 0.000 0.504 126 E N 0.519 120.804 120.200 0.141 0.000 2.153 126 E HA -0.124 4.244 4.350 0.029 0.000 0.194 126 E C 1.887 178.520 176.600 0.055 0.000 0.988 126 E CA 0.408 56.853 56.400 0.076 0.000 0.811 126 E CB 0.157 29.885 29.700 0.047 0.000 0.746 126 E HN 0.285 nan 8.360 nan 0.000 0.466 127 R N -0.325 120.209 120.500 0.055 0.000 2.313 127 R HA 0.040 4.398 4.340 0.029 0.000 0.199 127 R C 0.982 177.308 176.300 0.042 0.000 0.958 127 R CA 0.720 56.843 56.100 0.038 0.000 1.047 127 R CB 0.356 30.673 30.300 0.027 0.000 0.955 127 R HN 0.298 nan 8.270 nan 0.000 0.481 128 G N 1.659 110.494 108.800 0.058 0.000 2.160 128 G HA2 -0.245 3.733 3.960 0.029 0.000 0.244 128 G HA3 -0.245 3.733 3.960 0.029 0.000 0.244 128 G C 0.077 175.008 174.900 0.052 0.000 1.022 128 G CA -0.091 45.035 45.100 0.044 0.000 0.741 128 G HN 0.291 nan 8.290 nan 0.000 0.508 129 I N 2.170 122.791 120.570 0.085 0.000 2.328 129 I HA 0.258 4.446 4.170 0.029 0.000 0.287 129 I C -1.756 174.448 176.117 0.145 0.000 1.012 129 I CA -2.372 58.982 61.300 0.090 0.000 1.195 129 I CB 1.546 39.588 38.000 0.070 0.000 1.350 129 I HN -0.088 nan 8.210 nan 0.000 0.464 130 P HA 0.150 nan 4.420 nan 0.000 0.264 130 P C -0.742 176.688 177.300 0.216 0.000 1.193 130 P CA 0.162 63.343 63.100 0.135 0.000 0.763 130 P CB 1.099 32.856 31.700 0.095 0.000 0.810 131 A N 3.652 126.675 122.820 0.339 0.000 2.604 131 A HA 0.771 5.109 4.320 0.029 0.000 0.295 131 A C -1.607 176.226 177.584 0.415 0.000 1.067 131 A CA -0.619 51.587 52.037 0.282 0.000 0.683 131 A CB 1.331 20.413 19.000 0.137 0.000 1.281 131 A HN 0.629 nan 8.150 nan 0.000 0.407 132 Y N -1.033 119.354 120.300 0.144 0.000 2.705 132 Y HA 0.816 5.383 4.550 0.029 0.000 0.332 132 Y C -1.458 174.496 175.900 0.089 0.000 1.221 132 Y CA -1.544 56.630 58.100 0.122 0.000 1.059 132 Y CB 0.610 39.137 38.460 0.111 0.000 1.298 132 Y HN 0.424 nan 8.280 nan 0.000 0.459 133 I N 2.308 122.994 120.570 0.194 0.000 2.325 133 I HA 0.377 4.564 4.170 0.029 0.000 0.291 133 I C 0.170 176.392 176.117 0.174 0.000 1.019 133 I CA 0.072 61.427 61.300 0.091 0.000 1.302 133 I CB 1.270 39.331 38.000 0.101 0.000 1.401 133 I HN 0.650 nan 8.210 nan 0.000 0.485 134 S N 4.655 120.388 115.700 0.055 0.000 2.525 134 S HA 0.377 4.865 4.470 0.029 0.000 0.278 134 S C 0.599 175.285 174.600 0.143 0.000 1.234 134 S CA -0.440 57.845 58.200 0.142 0.000 1.058 134 S CB 0.271 63.517 63.200 0.077 0.000 0.983 134 S HN 0.677 nan 8.310 nan 0.000 0.495 135 N N 2.004 120.793 118.700 0.149 0.000 2.214 135 N HA 0.191 4.949 4.740 0.029 0.000 0.214 135 N C -0.981 174.598 175.510 0.115 0.000 1.132 135 N CA -0.217 52.915 53.050 0.137 0.000 0.856 135 N CB 0.783 39.348 38.487 0.130 0.000 1.020 135 N HN 0.394 nan 8.380 nan 0.000 0.509 136 S N -0.224 115.538 115.700 0.103 0.000 2.626 136 S HA 0.511 4.998 4.470 0.029 0.000 0.275 136 S C -0.667 173.969 174.600 0.062 0.000 1.175 136 S CA -0.632 57.611 58.200 0.073 0.000 0.982 136 S CB 1.072 64.303 63.200 0.052 0.000 1.093 136 S HN 0.134 nan 8.310 nan 0.000 0.472 137 A N 3.149 126.001 122.820 0.053 0.000 2.415 137 A HA 0.700 5.038 4.320 0.029 0.000 0.248 137 A C 1.317 178.909 177.584 0.013 0.000 1.299 137 A CA 0.447 52.514 52.037 0.050 0.000 0.899 137 A CB -1.166 17.808 19.000 -0.042 0.000 0.997 137 A HN 2.247 nan 8.150 nan 0.000 0.506 138 G N -0.983 107.820 108.800 0.004 0.000 2.760 138 G HA2 -0.135 3.843 3.960 0.029 0.000 0.246 138 G HA3 -0.135 3.843 3.960 0.029 0.000 0.246 138 G C -0.095 174.828 174.900 0.038 0.000 1.359 138 G CA -0.200 44.904 45.100 0.007 0.000 0.861 138 G HN 0.664 nan 8.290 nan 0.000 0.541 139 L N 0.119 121.383 121.223 0.069 0.000 3.288 139 L HA 0.374 4.732 4.340 0.029 0.000 0.293 139 L C 0.499 177.492 176.870 0.204 0.000 1.294 139 L CA -0.434 54.461 54.840 0.091 0.000 1.006 139 L CB 0.063 42.148 42.059 0.043 0.000 1.407 139 L HN 0.556 nan 8.230 nan 0.000 0.592 140 Y N -0.153 120.163 120.300 0.026 0.000 2.956 140 Y HA 0.307 4.874 4.550 0.028 0.000 0.381 140 Y C 1.351 177.235 175.900 -0.028 0.000 1.244 140 Y CA -0.236 57.883 58.100 0.032 0.000 1.291 140 Y CB 0.399 38.794 38.460 -0.108 0.000 1.454 140 Y HN -0.108 nan 8.280 nan 0.000 0.797 141 L N -0.222 120.554 121.223 -0.746 0.000 2.141 141 L HA -0.154 4.203 4.340 0.029 0.000 0.209 141 L C 2.248 178.972 176.870 -0.242 0.000 1.094 141 L CA 1.511 55.945 54.840 -0.676 0.000 0.763 141 L CB -0.551 40.791 42.059 -1.195 0.000 0.908 141 L HN 0.492 nan 8.230 nan 0.000 0.437 142 S N -0.113 115.398 115.700 -0.316 0.000 2.353 142 S HA -0.241 4.247 4.470 0.029 0.000 0.222 142 S C 1.759 176.173 174.600 -0.311 0.000 1.035 142 S CA 1.907 59.925 58.200 -0.303 0.000 1.025 142 S CB -0.486 62.419 63.200 -0.491 0.000 0.902 142 S HN 0.487 nan 8.310 nan 0.000 0.440 143 N N 0.226 118.831 118.700 -0.159 0.000 2.104 143 N HA -0.172 4.586 4.740 0.029 0.000 0.190 143 N C 1.589 177.186 175.510 0.146 0.000 1.024 143 N CA 1.351 54.388 53.050 -0.021 0.000 0.853 143 N CB -0.420 38.092 38.487 0.041 0.000 1.008 143 N HN 0.429 nan 8.380 nan 0.000 0.424 144 Y N 1.057 121.384 120.300 0.045 0.000 2.053 144 Y HA -0.279 4.299 4.550 0.047 0.000 0.277 144 Y C 2.397 178.377 175.900 0.134 0.000 1.159 144 Y CA 2.455 60.624 58.100 0.115 0.000 1.125 144 Y CB -0.972 37.563 38.460 0.125 0.000 0.969 144 Y HN 0.091 nan 8.280 nan 0.000 0.492 145 V N -0.736 119.284 119.914 0.175 0.000 2.427 145 V HA -0.295 3.842 4.120 0.029 0.000 0.248 145 V C 2.348 178.397 176.094 -0.074 0.000 1.051 145 V CA 2.158 64.444 62.300 -0.022 0.000 1.048 145 V CB -1.012 30.844 31.823 0.055 0.000 0.666 145 V HN 0.641 nan 8.190 nan 0.000 0.456 146 M N -0.784 118.886 119.600 0.115 0.000 2.108 146 M HA -0.188 4.310 4.480 0.029 0.000 0.261 146 M C 2.257 178.628 176.300 0.119 0.000 1.066 146 M CA 2.578 57.994 55.300 0.193 0.000 1.107 146 M CB -0.412 32.317 32.600 0.215 0.000 1.356 146 M HN 0.548 nan 8.290 nan 0.000 0.406 147 Y N 1.024 121.345 120.300 0.035 0.000 2.133 147 Y HA -0.196 4.372 4.550 0.030 0.000 0.287 147 Y C 1.880 177.790 175.900 0.017 0.000 1.134 147 Y CA 2.013 60.154 58.100 0.068 0.000 1.133 147 Y CB -0.425 38.069 38.460 0.056 0.000 0.987 147 Y HN 0.193 nan 8.280 nan 0.000 0.502 148 L N -0.956 120.269 121.223 0.003 0.000 2.079 148 L HA -0.273 4.084 4.340 0.029 0.000 0.210 148 L C 2.794 179.601 176.870 -0.106 0.000 1.081 148 L CA 1.678 56.476 54.840 -0.069 0.000 0.752 148 L CB -0.856 41.092 42.059 -0.186 0.000 0.896 148 L HN 0.224 nan 8.230 nan 0.000 0.433 149 S N 0.021 115.640 115.700 -0.135 0.000 2.355 149 S HA -0.116 4.371 4.470 0.029 0.000 0.222 149 S C 1.966 176.485 174.600 -0.135 0.000 1.031 149 S CA 1.137 59.285 58.200 -0.086 0.000 0.993 149 S CB -0.169 63.066 63.200 0.058 0.000 0.859 149 S HN 0.301 nan 8.310 nan 0.000 0.453 150 L N 0.361 121.443 121.223 -0.235 0.000 2.201 150 L HA -0.058 4.300 4.340 0.029 0.000 0.212 150 L C 2.492 178.876 176.870 -0.808 0.000 1.105 150 L CA 1.490 56.057 54.840 -0.455 0.000 0.775 150 L CB -0.499 41.285 42.059 -0.459 0.000 0.913 150 L HN 0.451 nan 8.230 nan 0.000 0.440 151 H N -1.072 117.494 119.070 -0.840 0.000 2.395 151 H HA -0.207 4.368 4.556 0.030 0.000 0.299 151 H C 2.278 177.388 175.328 -0.363 0.000 1.070 151 H CA 1.939 57.580 56.048 -0.679 0.000 1.356 151 H CB 0.019 29.558 29.762 -0.372 0.000 1.401 151 H HN 0.331 nan 8.280 nan 0.000 0.524 152 H N -1.017 117.819 119.070 -0.391 0.000 2.387 152 H HA -0.088 4.485 4.556 0.028 0.000 0.299 152 H C 2.515 177.563 175.328 -0.468 0.000 1.090 152 H CA 1.637 57.441 56.048 -0.408 0.000 1.332 152 H CB -0.071 29.504 29.762 -0.312 0.000 1.386 152 H HN 0.308 nan 8.280 nan 0.000 0.516 153 S N -0.637 114.912 115.700 -0.251 0.000 2.355 153 S HA -0.128 4.360 4.470 0.029 0.000 0.222 153 S C 2.323 176.755 174.600 -0.281 0.000 1.031 153 S CA 1.023 59.078 58.200 -0.243 0.000 0.993 153 S CB -0.603 62.482 63.200 -0.192 0.000 0.859 153 S HN 0.605 nan 8.310 nan 0.000 0.453 154 A N -0.115 122.493 122.820 -0.354 0.000 2.014 154 A HA 0.035 4.372 4.320 0.029 0.000 0.218 154 A C 2.273 179.704 177.584 -0.256 0.000 1.163 154 A CA 1.892 53.781 52.037 -0.247 0.000 0.652 154 A CB -1.008 17.882 19.000 -0.183 0.000 0.808 154 A HN 0.568 nan 8.150 nan 0.000 0.449 155 T N -0.620 113.687 114.554 -0.412 0.000 2.901 155 T HA 0.010 4.378 4.350 0.029 0.000 0.252 155 T C 1.693 176.172 174.700 -0.367 0.000 1.035 155 T CA 1.118 62.969 62.100 -0.416 0.000 1.142 155 T CB -0.009 68.494 68.868 -0.608 0.000 0.869 155 T HN 0.289 nan 8.240 nan 0.000 0.442 156 K N 0.219 120.318 120.400 -0.501 0.000 2.361 156 K HA 0.328 4.666 4.320 0.029 0.000 0.194 156 K C 1.515 177.978 176.600 -0.230 0.000 1.032 156 K CA 0.633 56.654 56.287 -0.444 0.000 1.048 156 K CB 0.598 32.591 32.500 -0.845 0.000 0.842 156 K HN 0.447 nan 8.250 nan 0.000 0.526 157 G N 1.697 110.374 108.800 -0.204 0.000 2.175 157 G HA2 -0.283 3.694 3.960 0.029 0.000 0.244 157 G HA3 -0.283 3.694 3.960 0.029 0.000 0.244 157 G C -0.178 174.756 174.900 0.057 0.000 0.982 157 G CA 0.663 45.734 45.100 -0.048 0.000 0.641 157 G HN 0.392 nan 8.290 nan 0.000 0.527 158 Y N -1.532 118.756 120.300 -0.020 0.000 2.552 158 Y HA 0.779 5.347 4.550 0.030 0.000 0.337 158 Y C -2.949 173.000 175.900 0.081 0.000 1.094 158 Y CA -2.711 55.395 58.100 0.010 0.000 1.028 158 Y CB 0.942 39.404 38.460 0.004 0.000 1.321 158 Y HN 0.084 nan 8.280 nan 0.000 0.456 159 P HA 0.182 nan 4.420 nan 0.000 0.274 159 P C -0.479 176.856 177.300 0.059 0.000 1.246 159 P CA -0.239 62.946 63.100 0.142 0.000 0.795 159 P CB 1.800 33.533 31.700 0.055 0.000 1.006 160 K N 0.305 120.734 120.400 0.048 0.000 2.148 160 K HA 0.038 4.376 4.320 0.029 0.000 0.204 160 K C 0.944 177.544 176.600 0.001 0.000 1.050 160 K CA 1.327 57.627 56.287 0.020 0.000 0.942 160 K CB -0.145 32.365 32.500 0.017 0.000 0.724 160 K HN 0.489 nan 8.250 nan 0.000 0.446 161 M N 0.081 119.678 119.600 -0.005 0.000 2.395 161 M HA 0.240 4.738 4.480 0.029 0.000 0.307 161 M C -1.053 175.231 176.300 -0.027 0.000 1.091 161 M CA -0.509 54.783 55.300 -0.014 0.000 0.919 161 M CB 2.583 35.172 32.600 -0.018 0.000 1.662 161 M HN -0.194 nan 8.290 nan 0.000 0.440 162 S N 1.302 116.992 115.700 -0.016 0.000 2.546 162 S HA 0.941 5.429 4.470 0.029 0.000 0.272 162 S C -0.968 173.656 174.600 0.041 0.000 1.140 162 S CA -0.353 57.842 58.200 -0.008 0.000 0.920 162 S CB 1.895 65.101 63.200 0.010 0.000 1.083 162 S HN 1.002 nan 8.310 nan 0.000 0.476 163 G N 2.003 110.836 108.800 0.054 0.000 2.600 163 G HA2 0.684 4.661 3.960 0.029 0.000 0.293 163 G HA3 0.684 4.661 3.960 0.029 0.000 0.293 163 G C -2.341 172.670 174.900 0.186 0.000 1.408 163 G CA -0.522 44.653 45.100 0.126 0.000 0.782 163 G HN 0.626 nan 8.290 nan 0.000 0.482 164 F N -0.244 119.744 119.950 0.063 0.000 2.565 164 F HA 0.813 5.357 4.527 0.028 0.000 0.313 164 F C -0.756 175.037 175.800 -0.013 0.000 1.091 164 F CA -1.128 56.898 58.000 0.044 0.000 0.915 164 F CB 2.029 41.065 39.000 0.059 0.000 1.208 164 F HN 0.331 nan 8.300 nan 0.000 0.453 165 I N 4.514 125.038 120.570 -0.077 0.000 2.466 165 I HA 0.285 4.472 4.170 0.029 0.000 0.289 165 I C -1.150 175.010 176.117 0.071 0.000 1.026 165 I CA -0.605 60.714 61.300 0.031 0.000 1.078 165 I CB 2.082 40.036 38.000 -0.077 0.000 1.249 165 I HN 0.588 nan 8.210 nan 0.000 0.429 166 H N 4.182 123.401 119.070 0.248 0.000 2.458 166 H HA 0.610 5.182 4.556 0.028 0.000 0.330 166 H C -0.547 174.849 175.328 0.112 0.000 1.111 166 H CA -0.487 55.708 56.048 0.245 0.000 1.245 166 H CB 1.872 31.753 29.762 0.199 0.000 1.456 166 H HN 0.380 nan 8.280 nan 0.000 0.488 167 V N 1.947 122.019 119.914 0.264 0.000 2.815 167 V HA 0.653 4.790 4.120 0.029 0.000 0.314 167 V C -2.809 173.374 176.094 0.147 0.000 1.064 167 V CA -2.698 59.699 62.300 0.162 0.000 0.952 167 V CB 2.004 33.904 31.823 0.128 0.000 1.020 167 V HN 0.580 nan 8.190 nan 0.000 0.439 168 P HA 0.342 nan 4.420 nan 0.000 0.279 168 P C -1.095 176.280 177.300 0.126 0.000 1.282 168 P CA -0.283 62.868 63.100 0.085 0.000 0.788 168 P CB 0.175 31.946 31.700 0.119 0.000 1.139 169 Y N -0.230 120.130 120.300 0.099 0.000 2.457 169 Y HA 0.090 4.657 4.550 0.029 0.000 0.341 169 Y C 1.160 177.114 175.900 0.090 0.000 1.240 169 Y CA 0.119 58.270 58.100 0.085 0.000 1.437 169 Y CB -0.517 37.975 38.460 0.053 0.000 1.328 169 Y HN 0.124 nan 8.280 nan 0.000 0.588 170 I N 0.958 121.696 120.570 0.280 0.000 2.612 170 I HA 0.333 4.521 4.170 0.029 0.000 0.295 170 I C -2.080 174.116 176.117 0.132 0.000 1.011 170 I CA -2.357 59.060 61.300 0.195 0.000 1.326 170 I CB 1.019 39.139 38.000 0.201 0.000 1.427 170 I HN 0.333 nan 8.210 nan 0.000 0.537 171 P HA -0.279 nan 4.420 nan 0.000 0.217 171 P C 1.249 178.557 177.300 0.013 0.000 1.162 171 P CA 2.270 65.402 63.100 0.053 0.000 0.901 171 P CB -0.101 31.631 31.700 0.053 0.000 0.793 172 E N -0.045 120.165 120.200 0.018 0.000 2.219 172 E HA -0.265 4.102 4.350 0.029 0.000 0.198 172 E C 1.809 178.381 176.600 -0.045 0.000 0.998 172 E CA 1.087 57.481 56.400 -0.010 0.000 0.818 172 E CB -1.009 28.689 29.700 -0.002 0.000 0.741 172 E HN 0.400 nan 8.360 nan 0.000 0.477 173 Q N -0.096 119.669 119.800 -0.058 0.000 2.369 173 Q HA -0.026 4.332 4.340 0.029 0.000 0.206 173 Q C 1.905 177.734 176.000 -0.284 0.000 0.963 173 Q CA 0.455 56.166 55.803 -0.153 0.000 0.894 173 Q CB 0.171 28.826 28.738 -0.138 0.000 0.965 173 Q HN 0.419 nan 8.270 nan 0.000 0.475 174 I N 0.398 120.842 120.570 -0.210 0.000 2.716 174 I HA -0.170 4.018 4.170 0.029 0.000 0.259 174 I C 2.012 178.048 176.117 -0.135 0.000 1.172 174 I CA 0.612 61.787 61.300 -0.208 0.000 1.478 174 I CB -0.765 37.170 38.000 -0.108 0.000 1.104 174 I HN 0.188 nan 8.210 nan 0.000 0.439 175 I N 2.385 122.898 120.570 -0.096 0.000 2.087 175 I HA -0.324 3.864 4.170 0.029 0.000 0.240 175 I C 2.135 178.210 176.117 -0.069 0.000 1.054 175 I CA 2.226 63.486 61.300 -0.066 0.000 1.311 175 I CB -1.698 36.273 38.000 -0.049 0.000 1.024 175 I HN 0.350 nan 8.210 nan 0.000 0.402 176 D N 0.257 120.608 120.400 -0.081 0.000 2.371 176 D HA -0.133 4.525 4.640 0.029 0.000 0.221 176 D C 1.696 177.949 176.300 -0.078 0.000 0.986 176 D CA 0.635 54.593 54.000 -0.071 0.000 0.899 176 D CB -0.160 40.600 40.800 -0.067 0.000 0.902 176 D HN 0.229 nan 8.370 nan 0.000 0.530 177 K N 0.522 120.858 120.400 -0.106 0.000 2.116 177 K HA 0.082 4.420 4.320 0.029 0.000 0.203 177 K C 2.156 178.719 176.600 -0.063 0.000 1.052 177 K CA 0.340 56.566 56.287 -0.100 0.000 0.952 177 K CB -0.185 32.224 32.500 -0.152 0.000 0.729 177 K HN 0.331 nan 8.250 nan 0.000 0.446 178 I N 1.136 121.672 120.570 -0.057 0.000 2.248 178 I HA -0.245 3.943 4.170 0.029 0.000 0.248 178 I C 2.444 178.543 176.117 -0.029 0.000 1.107 178 I CA 1.563 62.841 61.300 -0.037 0.000 1.373 178 I CB -0.818 37.163 38.000 -0.032 0.000 1.055 178 I HN 0.220 nan 8.210 nan 0.000 0.418 179 G N 1.315 110.096 108.800 -0.032 0.000 2.440 179 G HA2 -0.205 3.772 3.960 0.029 0.000 0.218 179 G HA3 -0.205 3.772 3.960 0.029 0.000 0.218 179 G C 1.394 176.281 174.900 -0.022 0.000 1.154 179 G CA 0.411 45.496 45.100 -0.025 0.000 0.767 179 G HN 0.220 nan 8.290 nan 0.000 0.552 180 K N 1.239 121.623 120.400 -0.026 0.000 2.668 180 K HA 0.111 4.449 4.320 0.029 0.000 0.204 180 K C 1.275 177.866 176.600 -0.016 0.000 1.016 180 K CA 0.295 56.569 56.287 -0.021 0.000 1.131 180 K CB -0.925 31.561 32.500 -0.025 0.000 0.891 180 K HN 0.433 nan 8.250 nan 0.000 0.499 181 G N 1.719 110.510 108.800 -0.015 0.000 2.350 181 G HA2 -0.233 3.745 3.960 0.029 0.000 0.298 181 G HA3 -0.233 3.745 3.960 0.029 0.000 0.298 181 G C -0.438 174.458 174.900 -0.008 0.000 1.037 181 G CA 0.123 45.217 45.100 -0.011 0.000 1.074 181 G HN 0.306 nan 8.290 nan 0.000 0.511 182 Q N -1.690 118.104 119.800 -0.010 0.000 2.766 182 Q HA 0.398 4.756 4.340 0.029 0.000 0.240 182 Q C -1.295 174.700 176.000 -0.008 0.000 0.993 182 Q CA -0.345 55.456 55.803 -0.004 0.000 1.006 182 Q CB 1.594 30.334 28.738 0.003 0.000 1.804 182 Q HN 1.057 nan 8.270 nan 0.000 0.464 183 V N 5.873 125.788 119.914 0.002 0.000 2.340 183 V HA 0.638 4.776 4.120 0.029 0.000 0.277 183 V C -2.249 173.863 176.094 0.029 0.000 1.017 183 V CA -1.415 60.886 62.300 0.002 0.000 0.820 183 V CB 1.398 33.221 31.823 -0.000 0.000 1.028 183 V HN 0.600 nan 8.190 nan 0.000 0.436 184 P HA 0.452 nan 4.420 nan 0.000 0.274 184 P C -2.826 174.550 177.300 0.128 0.000 1.256 184 P CA -1.448 61.723 63.100 0.119 0.000 0.795 184 P CB 0.161 32.003 31.700 0.236 0.000 1.038 185 P HA 0.187 nan 4.420 nan 0.000 0.274 185 P C -0.337 177.069 177.300 0.176 0.000 1.237 185 P CA 0.074 63.249 63.100 0.126 0.000 0.793 185 P CB 0.416 32.179 31.700 0.104 0.000 0.977 186 S N 0.664 116.447 115.700 0.139 0.000 2.638 186 S HA 0.825 5.313 4.470 0.029 0.000 0.274 186 S C -1.159 173.513 174.600 0.121 0.000 1.157 186 S CA -0.825 57.469 58.200 0.157 0.000 0.826 186 S CB 1.481 64.761 63.200 0.133 0.000 1.139 186 S HN 0.457 nan 8.310 nan 0.000 0.474 187 M N 2.641 122.317 119.600 0.126 0.000 2.322 187 M HA 0.439 4.937 4.480 0.029 0.000 0.286 187 M C -0.472 175.890 176.300 0.103 0.000 1.111 187 M CA -0.348 55.011 55.300 0.099 0.000 0.941 187 M CB 2.200 34.856 32.600 0.092 0.000 1.671 187 M HN 1.091 nan 8.290 nan 0.000 0.470 188 S N 3.296 119.048 115.700 0.086 0.000 2.558 188 S HA -0.049 4.439 4.470 0.029 0.000 0.291 188 S C 0.728 175.391 174.600 0.106 0.000 1.306 188 S CA -0.012 58.248 58.200 0.101 0.000 1.056 188 S CB 0.339 63.586 63.200 0.078 0.000 0.836 188 S HN 0.833 nan 8.310 nan 0.000 0.504 189 Y N 2.905 123.236 120.300 0.051 0.000 2.151 189 Y HA -0.191 4.376 4.550 0.029 0.000 0.284 189 Y C 1.973 177.896 175.900 0.039 0.000 1.166 189 Y CA 2.474 60.603 58.100 0.049 0.000 1.163 189 Y CB -0.578 37.908 38.460 0.043 0.000 0.974 189 Y HN 0.848 nan 8.280 nan 0.000 0.511 190 E N -0.055 120.133 120.200 -0.021 0.000 2.058 190 E HA -0.276 4.091 4.350 0.029 0.000 0.194 190 E C 2.369 178.888 176.600 -0.135 0.000 0.997 190 E CA 1.900 58.250 56.400 -0.084 0.000 0.801 190 E CB -0.525 29.193 29.700 0.030 0.000 0.746 190 E HN 0.640 nan 8.360 nan 0.000 0.450 191 M N 0.128 119.684 119.600 -0.073 0.000 2.213 191 M HA -0.236 4.262 4.480 0.029 0.000 0.263 191 M C 1.942 178.187 176.300 -0.091 0.000 1.062 191 M CA 1.537 56.805 55.300 -0.054 0.000 1.105 191 M CB 0.105 32.702 32.600 -0.006 0.000 1.385 191 M HN 0.077 nan 8.290 nan 0.000 0.417 192 Q N -0.105 119.607 119.800 -0.146 0.000 2.046 192 Q HA -0.199 4.158 4.340 0.029 0.000 0.200 192 Q C 2.056 177.920 176.000 -0.226 0.000 0.975 192 Q CA 1.556 57.265 55.803 -0.156 0.000 0.836 192 Q CB -0.303 28.348 28.738 -0.144 0.000 0.896 192 Q HN 0.474 nan 8.270 nan 0.000 0.428 193 L N 1.319 122.296 121.223 -0.410 0.000 2.017 193 L HA -0.219 4.139 4.340 0.029 0.000 0.208 193 L C 2.231 178.999 176.870 -0.171 0.000 1.073 193 L CA 2.188 56.826 54.840 -0.336 0.000 0.745 193 L CB -0.547 41.239 42.059 -0.454 0.000 0.894 193 L HN 0.163 nan 8.230 nan 0.000 0.432 194 E N 0.045 120.158 120.200 -0.145 0.000 2.058 194 E HA -0.231 4.137 4.350 0.029 0.000 0.194 194 E C 2.073 178.634 176.600 -0.065 0.000 0.997 194 E CA 1.812 58.163 56.400 -0.081 0.000 0.801 194 E CB -0.511 29.153 29.700 -0.060 0.000 0.746 194 E HN 0.528 nan 8.360 nan 0.000 0.450 195 A N 0.192 122.972 122.820 -0.066 0.000 1.908 195 A HA -0.158 4.180 4.320 0.029 0.000 0.218 195 A C 2.519 180.069 177.584 -0.057 0.000 1.181 195 A CA 1.827 53.836 52.037 -0.047 0.000 0.627 195 A CB -0.798 18.182 19.000 -0.034 0.000 0.818 195 A HN 0.225 nan 8.150 nan 0.000 0.445 196 V N -0.009 119.861 119.914 -0.074 0.000 2.358 196 V HA -0.249 3.888 4.120 0.029 0.000 0.246 196 V C 2.398 178.451 176.094 -0.069 0.000 1.047 196 V CA 2.243 64.496 62.300 -0.078 0.000 1.035 196 V CB -0.691 31.078 31.823 -0.089 0.000 0.658 196 V HN 0.532 nan 8.190 nan 0.000 0.452 197 K N -0.095 120.267 120.400 -0.063 0.000 2.057 197 K HA -0.126 4.212 4.320 0.029 0.000 0.207 197 K C 2.131 178.704 176.600 -0.045 0.000 1.049 197 K CA 1.384 57.641 56.287 -0.051 0.000 0.931 197 K CB -0.448 32.025 32.500 -0.046 0.000 0.714 197 K HN 0.320 nan 8.250 nan 0.000 0.440 198 V N 1.616 121.505 119.914 -0.042 0.000 2.255 198 V HA -0.313 3.824 4.120 0.029 0.000 0.247 198 V C 2.413 178.483 176.094 -0.040 0.000 1.051 198 V CA 2.151 64.429 62.300 -0.036 0.000 1.018 198 V CB -0.807 30.998 31.823 -0.030 0.000 0.641 198 V HN 0.392 nan 8.190 nan 0.000 0.445 199 A N -0.124 122.667 122.820 -0.048 0.000 1.892 199 A HA -0.238 4.100 4.320 0.029 0.000 0.218 199 A C 2.179 179.732 177.584 -0.052 0.000 1.188 199 A CA 2.303 54.309 52.037 -0.052 0.000 0.631 199 A CB -0.636 18.327 19.000 -0.063 0.000 0.822 199 A HN 0.533 nan 8.150 nan 0.000 0.447 200 I N -0.559 119.978 120.570 -0.055 0.000 2.163 200 I HA -0.291 3.896 4.170 0.029 0.000 0.243 200 I C 2.555 178.650 176.117 -0.038 0.000 1.085 200 I CA 1.817 63.087 61.300 -0.050 0.000 1.347 200 I CB -0.583 37.388 38.000 -0.049 0.000 1.044 200 I HN 0.458 nan 8.210 nan 0.000 0.408 201 E N 0.431 120.610 120.200 -0.035 0.000 2.038 201 E HA -0.202 4.166 4.350 0.029 0.000 0.195 201 E C 2.306 178.891 176.600 -0.026 0.000 1.000 201 E CA 1.583 57.966 56.400 -0.028 0.000 0.803 201 E CB -0.195 29.489 29.700 -0.026 0.000 0.750 201 E HN 0.278 nan 8.360 nan 0.000 0.448 202 V N 1.428 121.324 119.914 -0.029 0.000 2.392 202 V HA -0.291 3.846 4.120 0.029 0.000 0.249 202 V C 2.315 178.393 176.094 -0.027 0.000 1.059 202 V CA 1.819 64.102 62.300 -0.028 0.000 1.051 202 V CB -0.776 31.028 31.823 -0.033 0.000 0.658 202 V HN 0.337 nan 8.190 nan 0.000 0.455 203 A N -0.265 122.536 122.820 -0.031 0.000 1.902 203 A HA -0.157 4.181 4.320 0.029 0.000 0.217 203 A C 2.229 179.798 177.584 -0.024 0.000 1.181 203 A CA 1.795 53.814 52.037 -0.030 0.000 0.623 203 A CB -0.510 18.466 19.000 -0.039 0.000 0.818 203 A HN 0.498 nan 8.150 nan 0.000 0.443 204 L N -0.791 120.418 121.223 -0.023 0.000 2.046 204 L HA -0.209 4.149 4.340 0.029 0.000 0.208 204 L C 2.631 179.492 176.870 -0.015 0.000 1.077 204 L CA 1.674 56.504 54.840 -0.018 0.000 0.747 204 L CB -0.607 41.442 42.059 -0.017 0.000 0.896 204 L HN 0.478 nan 8.230 nan 0.000 0.432 205 E N -0.324 119.866 120.200 -0.016 0.000 2.085 205 E HA -0.267 4.101 4.350 0.029 0.000 0.194 205 E C 2.056 178.648 176.600 -0.013 0.000 0.994 205 E CA 1.300 57.691 56.400 -0.014 0.000 0.801 205 E CB 0.058 29.749 29.700 -0.015 0.000 0.743 205 E HN 0.338 nan 8.360 nan 0.000 0.453 206 E N 0.666 120.857 120.200 -0.015 0.000 2.016 206 E HA -0.043 4.324 4.350 0.029 0.000 0.190 206 E C 0.513 177.106 176.600 -0.011 0.000 0.985 206 E CA 0.124 56.516 56.400 -0.013 0.000 0.802 206 E CB -0.056 29.634 29.700 -0.016 0.000 0.762 206 E HN 0.017 nan 8.360 nan 0.000 0.448 207 L N 2.849 124.065 121.223 -0.012 0.000 2.791 207 L HA 0.006 4.363 4.340 0.029 0.000 0.276 207 L C -0.079 176.787 176.870 -0.008 0.000 1.136 207 L CA 0.460 55.294 54.840 -0.009 0.000 1.008 207 L CB -1.332 40.720 42.059 -0.011 0.000 1.348 207 L HN 0.331 nan 8.230 nan 0.000 0.476 208 L N 0.000 121.219 121.223 -0.006 0.000 2.949 208 L HA 0.000 4.358 4.340 0.029 0.000 0.249 208 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 208 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502