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 2eo8_1_A 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 MELEAVKVPI 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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 1.784 122.224 120.400 0.067 0.000 2.397 2 K HA 0.834 5.096 4.320 -0.097 0.000 0.253 2 K C -1.214 175.450 176.600 0.106 0.000 0.932 2 K CA -0.814 55.565 56.287 0.152 0.000 0.795 2 K CB 3.191 35.767 32.500 0.127 0.000 1.159 2 K HN 0.463 nan 8.250 nan 0.000 0.424 3 V N 4.037 124.054 119.914 0.173 0.000 2.487 3 V HA 0.336 4.398 4.120 -0.097 0.000 0.298 3 V C -0.340 175.838 176.094 0.139 0.000 1.028 3 V CA -0.944 61.408 62.300 0.085 0.000 0.860 3 V CB 1.791 33.631 31.823 0.028 0.000 0.991 3 V HN 0.656 nan 8.190 nan 0.000 0.427 4 L N 5.804 127.031 121.223 0.005 0.000 2.275 4 L HA 0.609 4.891 4.340 -0.097 0.000 0.288 4 L C -0.828 175.961 176.870 -0.136 0.000 1.046 4 L CA -0.317 54.502 54.840 -0.034 0.000 0.805 4 L CB 1.656 43.650 42.059 -0.108 0.000 1.193 4 L HN 0.454 nan 8.230 nan 0.000 0.426 5 V N 3.279 123.133 119.914 -0.100 0.000 2.459 5 V HA 0.447 4.509 4.120 -0.097 0.000 0.295 5 V C 0.334 176.335 176.094 -0.154 0.000 1.029 5 V CA -0.538 61.660 62.300 -0.170 0.000 0.874 5 V CB 1.838 33.591 31.823 -0.117 0.000 0.985 5 V HN 0.865 nan 8.190 nan 0.000 0.438 6 T N 1.635 116.062 114.554 -0.212 0.000 2.885 6 T HA 0.871 5.163 4.350 -0.097 0.000 0.285 6 T C 0.032 174.578 174.700 -0.257 0.000 1.019 6 T CA -0.242 61.751 62.100 -0.178 0.000 1.010 6 T CB 1.964 70.773 68.868 -0.098 0.000 1.022 6 T HN 0.944 nan 8.240 nan 0.000 0.466 7 G N 0.630 109.282 108.800 -0.247 0.000 2.816 7 G HA2 0.736 4.638 3.960 -0.097 0.000 0.288 7 G HA3 0.736 4.638 3.960 -0.097 0.000 0.288 7 G C -1.699 173.007 174.900 -0.323 0.000 1.334 7 G CA -1.112 43.861 45.100 -0.212 0.000 0.978 7 G HN 0.650 nan 8.290 nan 0.000 0.493 8 F N -0.046 119.954 119.950 0.082 0.000 2.561 8 F HA 0.385 4.852 4.527 -0.100 0.000 0.321 8 F C 0.824 176.696 175.800 0.120 0.000 1.065 8 F CA -0.839 57.210 58.000 0.082 0.000 0.934 8 F CB 2.096 41.133 39.000 0.063 0.000 1.215 8 F HN 0.686 nan 8.300 nan 0.000 0.471 9 E N 2.035 122.435 120.200 0.335 0.000 2.410 9 E HA 0.256 4.547 4.350 -0.097 0.000 0.255 9 E C -2.686 174.114 176.600 0.334 0.000 1.194 9 E CA -1.787 54.764 56.400 0.253 0.000 0.955 9 E CB -0.106 29.701 29.700 0.179 0.000 0.988 9 E HN 0.128 nan 8.360 nan 0.000 0.461 10 P HA 0.044 nan 4.420 nan 0.000 0.267 10 P C -1.031 176.463 177.300 0.323 0.000 1.200 10 P CA 0.355 63.599 63.100 0.240 0.000 0.772 10 P CB 0.090 31.864 31.700 0.123 0.000 0.855 11 F N -2.313 117.690 119.950 0.088 0.000 2.745 11 F HA 0.680 5.149 4.527 -0.097 0.000 0.316 11 F C 0.719 176.565 175.800 0.076 0.000 1.155 11 F CA -0.789 57.258 58.000 0.078 0.000 0.937 11 F CB 0.309 39.360 39.000 0.085 0.000 1.361 11 F HN 0.528 nan 8.300 nan 0.000 0.472 12 G N 0.173 109.041 108.800 0.114 0.000 2.283 12 G HA2 0.245 4.146 3.960 -0.097 0.000 0.280 12 G HA3 0.245 4.146 3.960 -0.097 0.000 0.280 12 G C 1.244 176.100 174.900 -0.072 0.000 1.029 12 G CA 1.109 46.201 45.100 -0.014 0.000 0.840 12 G HN 2.746 nan 8.290 nan 0.000 0.505 13 G N -1.765 107.017 108.800 -0.029 0.000 2.184 13 G HA2 -0.260 3.642 3.960 -0.097 0.000 0.264 13 G HA3 -0.260 3.642 3.960 -0.097 0.000 0.264 13 G C 0.210 175.080 174.900 -0.051 0.000 0.975 13 G CA 0.785 45.868 45.100 -0.027 0.000 0.642 13 G HN 0.905 nan 8.290 nan 0.000 0.536 14 E N 0.152 120.293 120.200 -0.099 0.000 2.338 14 E HA 0.227 4.519 4.350 -0.097 0.000 0.272 14 E C 1.261 177.845 176.600 -0.028 0.000 1.029 14 E CA -0.262 56.089 56.400 -0.080 0.000 0.872 14 E CB 1.284 30.905 29.700 -0.131 0.000 1.015 14 E HN 0.421 nan 8.360 nan 0.000 0.417 15 K N 2.648 123.039 120.400 -0.015 0.000 2.097 15 K HA -0.074 4.188 4.320 -0.097 0.000 0.205 15 K C 1.029 177.643 176.600 0.024 0.000 1.050 15 K CA 0.926 57.215 56.287 0.004 0.000 0.938 15 K CB 0.098 32.595 32.500 -0.005 0.000 0.718 15 K HN 0.582 nan 8.250 nan 0.000 0.442 16 I N -2.801 117.789 120.570 0.034 0.000 3.042 16 I HA 0.411 4.523 4.170 -0.097 0.000 0.310 16 I C -1.398 174.783 176.117 0.107 0.000 1.117 16 I CA -1.137 60.203 61.300 0.065 0.000 1.003 16 I CB 2.032 40.064 38.000 0.054 0.000 1.228 16 I HN -0.242 nan 8.210 nan 0.000 0.443 17 N N 4.049 122.838 118.700 0.149 0.000 2.491 17 N HA 0.442 5.123 4.740 -0.097 0.000 0.274 17 N C -2.168 173.467 175.510 0.209 0.000 1.023 17 N CA -2.219 50.962 53.050 0.218 0.000 0.902 17 N CB 2.447 41.121 38.487 0.311 0.000 1.267 17 N HN 0.453 nan 8.380 nan 0.000 0.503 18 P HA -0.104 nan 4.420 nan 0.000 0.221 18 P C 1.062 178.528 177.300 0.277 0.000 1.145 18 P CA 1.240 64.502 63.100 0.270 0.000 0.795 18 P CB 0.100 31.979 31.700 0.298 0.000 0.775 19 T N -3.197 111.495 114.554 0.231 0.000 3.023 19 T HA -0.062 4.230 4.350 -0.097 0.000 0.266 19 T C 1.857 176.639 174.700 0.135 0.000 1.093 19 T CA 0.633 62.835 62.100 0.170 0.000 1.129 19 T CB -0.572 68.398 68.868 0.172 0.000 0.899 19 T HN 0.179 nan 8.240 nan 0.000 0.491 20 E N 1.304 121.599 120.200 0.159 0.000 2.047 20 E HA -0.187 4.105 4.350 -0.097 0.000 0.191 20 E C 2.474 179.131 176.600 0.095 0.000 0.987 20 E CA 0.874 57.342 56.400 0.114 0.000 0.799 20 E CB -0.142 29.631 29.700 0.122 0.000 0.752 20 E HN 0.567 nan 8.360 nan 0.000 0.449 21 R N 0.409 120.979 120.500 0.118 0.000 2.092 21 R HA -0.068 4.214 4.340 -0.097 0.000 0.231 21 R C 2.344 178.764 176.300 0.200 0.000 1.119 21 R CA 1.310 57.468 56.100 0.097 0.000 0.970 21 R CB -0.237 30.044 30.300 -0.030 0.000 0.864 21 R HN 0.258 nan 8.270 nan 0.000 0.440 22 I N 0.794 121.526 120.570 0.269 0.000 2.163 22 I HA -0.266 3.846 4.170 -0.097 0.000 0.243 22 I C 2.514 178.675 176.117 0.073 0.000 1.085 22 I CA 1.430 62.836 61.300 0.177 0.000 1.347 22 I CB -0.480 37.560 38.000 0.066 0.000 1.044 22 I HN 0.334 nan 8.210 nan 0.000 0.408 23 A N 0.762 123.607 122.820 0.041 0.000 1.933 23 A HA -0.214 4.047 4.320 -0.097 0.000 0.218 23 A C 2.298 179.890 177.584 0.014 0.000 1.175 23 A CA 1.602 53.640 52.037 0.001 0.000 0.628 23 A CB -0.428 18.559 19.000 -0.022 0.000 0.814 23 A HN 0.333 nan 8.150 nan 0.000 0.444 24 K N -0.495 119.925 120.400 0.032 0.000 2.148 24 K HA -0.118 4.143 4.320 -0.097 0.000 0.204 24 K C 1.196 177.811 176.600 0.024 0.000 1.050 24 K CA 1.375 57.677 56.287 0.024 0.000 0.942 24 K CB -0.145 32.369 32.500 0.024 0.000 0.724 24 K HN 0.348 nan 8.250 nan 0.000 0.446 25 D N 0.542 120.973 120.400 0.051 0.000 2.234 25 D HA -0.041 4.541 4.640 -0.097 0.000 0.205 25 D C 1.557 177.868 176.300 0.019 0.000 0.962 25 D CA 0.835 54.867 54.000 0.053 0.000 0.855 25 D CB 0.181 41.055 40.800 0.123 0.000 0.951 25 D HN 0.128 nan 8.370 nan 0.000 0.500 26 L N 0.036 121.262 121.223 0.005 0.000 2.477 26 L HA 0.086 4.368 4.340 -0.097 0.000 0.220 26 L C 0.486 177.328 176.870 -0.046 0.000 1.106 26 L CA -0.160 54.666 54.840 -0.025 0.000 0.851 26 L CB 0.117 42.156 42.059 -0.033 0.000 0.994 26 L HN -0.165 nan 8.230 nan 0.000 0.462 27 D N 0.618 120.997 120.400 -0.035 0.000 2.401 27 D HA 0.273 4.855 4.640 -0.097 0.000 0.254 27 D C 1.183 177.424 176.300 -0.097 0.000 1.192 27 D CA 1.284 55.253 54.000 -0.053 0.000 0.885 27 D CB 0.812 41.601 40.800 -0.018 0.000 1.147 27 D HN 0.282 nan 8.370 nan 0.000 0.478 28 G N 3.165 111.852 108.800 -0.188 0.000 2.195 28 G HA2 -0.269 3.633 3.960 -0.097 0.000 0.246 28 G HA3 -0.269 3.633 3.960 -0.097 0.000 0.246 28 G C 0.678 175.470 174.900 -0.181 0.000 0.984 28 G CA 0.231 45.201 45.100 -0.217 0.000 0.633 28 G HN 0.812 nan 8.290 nan 0.000 0.525 29 I N -1.405 119.079 120.570 -0.143 0.000 2.945 29 I HA 0.735 4.847 4.170 -0.097 0.000 0.292 29 I C 0.136 176.180 176.117 -0.122 0.000 1.093 29 I CA -0.583 60.652 61.300 -0.107 0.000 1.336 29 I CB 0.728 38.686 38.000 -0.071 0.000 1.435 29 I HN -0.015 nan 8.210 nan 0.000 0.593 30 K N 4.742 125.089 120.400 -0.089 0.000 2.270 30 K HA 0.554 4.816 4.320 -0.097 0.000 0.255 30 K C -1.192 175.375 176.600 -0.055 0.000 0.936 30 K CA -0.754 55.486 56.287 -0.078 0.000 0.809 30 K CB 2.101 34.559 32.500 -0.070 0.000 1.131 30 K HN 0.476 nan 8.250 nan 0.000 0.427 31 I N 3.605 124.146 120.570 -0.048 0.000 2.388 31 I HA 0.177 4.289 4.170 -0.097 0.000 0.281 31 I C 1.076 177.175 176.117 -0.030 0.000 1.046 31 I CA 0.428 61.706 61.300 -0.036 0.000 1.187 31 I CB -0.261 37.718 38.000 -0.035 0.000 1.351 31 I HN 1.032 nan 8.210 nan 0.000 0.472 32 G N 7.101 115.884 108.800 -0.027 0.000 2.565 32 G HA2 -0.318 3.584 3.960 -0.097 0.000 0.295 32 G HA3 -0.318 3.584 3.960 -0.097 0.000 0.295 32 G C 0.511 175.396 174.900 -0.025 0.000 1.165 32 G CA 0.497 45.584 45.100 -0.023 0.000 0.977 32 G HN 0.448 nan 8.290 nan 0.000 0.546 33 D N 1.904 122.292 120.400 -0.020 0.000 2.350 33 D HA 0.490 5.071 4.640 -0.097 0.000 0.213 33 D C 1.325 177.614 176.300 -0.018 0.000 1.031 33 D CA 0.928 54.917 54.000 -0.019 0.000 0.861 33 D CB 0.072 40.864 40.800 -0.013 0.000 0.926 33 D HN 0.825 nan 8.370 nan 0.000 0.520 34 A N 0.811 123.620 122.820 -0.019 0.000 2.409 34 A HA 0.324 4.586 4.320 -0.097 0.000 0.262 34 A C 0.235 177.801 177.584 -0.031 0.000 1.113 34 A CA -0.232 51.798 52.037 -0.011 0.000 0.790 34 A CB 0.513 19.508 19.000 -0.008 0.000 1.046 34 A HN -0.075 nan 8.150 nan 0.000 0.496 35 Q N 2.073 121.861 119.800 -0.019 0.000 2.274 35 Q HA 0.515 4.797 4.340 -0.097 0.000 0.256 35 Q C -0.955 174.978 176.000 -0.112 0.000 0.927 35 Q CA -0.027 55.708 55.803 -0.113 0.000 0.939 35 Q CB 1.226 29.887 28.738 -0.127 0.000 1.201 35 Q HN 0.489 nan 8.270 nan 0.000 0.426 36 V N 5.241 125.017 119.914 -0.230 0.000 2.532 36 V HA 0.549 4.611 4.120 -0.097 0.000 0.295 36 V C -0.762 175.130 176.094 -0.335 0.000 1.041 36 V CA -0.532 61.689 62.300 -0.131 0.000 0.926 36 V CB 0.971 32.744 31.823 -0.084 0.000 0.992 36 V HN 0.662 nan 8.190 nan 0.000 0.457 37 F N 1.783 121.700 119.950 -0.056 0.000 2.518 37 F HA 0.737 5.200 4.527 -0.106 0.000 0.323 37 F C 0.632 176.395 175.800 -0.062 0.000 1.129 37 F CA -0.655 57.314 58.000 -0.051 0.000 0.920 37 F CB 2.078 41.049 39.000 -0.048 0.000 1.160 37 F HN 0.557 nan 8.300 nan 0.000 0.440 38 G N 3.381 112.232 108.800 0.085 0.000 2.417 38 G HA2 0.722 4.624 3.960 -0.097 0.000 0.320 38 G HA3 0.722 4.624 3.960 -0.097 0.000 0.320 38 G C -0.929 173.988 174.900 0.028 0.000 1.204 38 G CA -0.734 44.382 45.100 0.027 0.000 0.923 38 G HN 0.364 nan 8.290 nan 0.000 0.466 39 R N 1.658 122.156 120.500 -0.003 0.000 2.574 39 R HA 0.426 4.708 4.340 -0.097 0.000 0.288 39 R C -1.054 175.218 176.300 -0.047 0.000 1.004 39 R CA -0.775 55.319 56.100 -0.010 0.000 0.895 39 R CB 2.124 32.420 30.300 -0.008 0.000 1.191 39 R HN 0.348 nan 8.270 nan 0.000 0.444 40 V N 4.659 124.555 119.914 -0.030 0.000 2.439 40 V HA 0.433 4.494 4.120 -0.097 0.000 0.282 40 V C 0.491 176.557 176.094 -0.045 0.000 1.039 40 V CA -0.641 61.635 62.300 -0.040 0.000 0.913 40 V CB 1.457 33.288 31.823 0.013 0.000 0.983 40 V HN 0.473 nan 8.190 nan 0.000 0.460 41 L N 7.047 128.205 121.223 -0.108 0.000 2.331 41 L HA 0.539 4.821 4.340 -0.097 0.000 0.275 41 L C -2.208 174.740 176.870 0.131 0.000 1.022 41 L CA -1.936 52.874 54.840 -0.049 0.000 0.812 41 L CB 2.256 44.187 42.059 -0.213 0.000 1.257 41 L HN 0.420 nan 8.230 nan 0.000 0.435 42 P HA 0.024 nan 4.420 nan 0.000 0.271 42 P C -0.309 177.059 177.300 0.113 0.000 1.218 42 P CA -0.226 62.943 63.100 0.115 0.000 0.780 42 P CB 1.068 32.800 31.700 0.054 0.000 0.901 43 V N 3.607 123.518 119.914 -0.006 0.000 2.052 43 V HA 0.091 4.152 4.120 -0.097 0.000 0.281 43 V C 0.400 176.255 176.094 -0.398 0.000 1.668 43 V CA 0.106 62.216 62.300 -0.317 0.000 1.621 43 V CB -0.421 31.176 31.823 -0.376 0.000 1.488 43 V HN 0.263 nan 8.190 nan 0.000 0.513 44 V N 2.283 121.984 119.914 -0.356 0.000 2.524 44 V HA 0.445 4.507 4.120 -0.097 0.000 0.297 44 V C -0.244 175.641 176.094 -0.348 0.000 1.035 44 V CA -0.824 61.290 62.300 -0.310 0.000 0.867 44 V CB 1.790 33.556 31.823 -0.096 0.000 1.004 44 V HN 0.456 nan 8.190 nan 0.000 0.426 45 F N 3.479 123.230 119.950 -0.330 0.000 2.563 45 F HA 0.466 4.934 4.527 -0.098 0.000 0.363 45 F C 1.633 177.352 175.800 -0.136 0.000 1.123 45 F CA 2.045 59.758 58.000 -0.478 0.000 1.307 45 F CB 0.673 39.355 39.000 -0.531 0.000 1.115 45 F HN 0.821 nan 8.300 nan 0.000 0.592 46 G N 1.592 110.546 108.800 0.257 0.000 5.045 46 G HA2 -0.460 3.442 3.960 -0.097 0.000 0.229 46 G HA3 -0.460 3.442 3.960 -0.097 0.000 0.229 46 G C 1.227 176.236 174.900 0.181 0.000 1.440 46 G CA 0.449 45.684 45.100 0.225 0.000 0.936 46 G HN 0.626 nan 8.290 nan 0.000 0.690 47 K N 1.768 122.236 120.400 0.113 0.000 2.044 47 K HA 0.213 4.475 4.320 -0.097 0.000 0.210 47 K C 2.916 179.579 176.600 0.106 0.000 1.049 47 K CA 3.025 59.363 56.287 0.086 0.000 0.927 47 K CB -1.032 31.498 32.500 0.050 0.000 0.713 47 K HN 1.154 nan 8.250 nan 0.000 0.443 48 A N 0.922 123.821 122.820 0.133 0.000 1.917 48 A HA -0.255 4.006 4.320 -0.097 0.000 0.219 48 A C 2.180 179.872 177.584 0.180 0.000 1.182 48 A CA 2.172 54.314 52.037 0.175 0.000 0.633 48 A CB -0.648 18.495 19.000 0.237 0.000 0.819 48 A HN 0.465 nan 8.150 nan 0.000 0.448 49 K N -0.210 120.342 120.400 0.254 0.000 2.026 49 K HA -0.205 4.057 4.320 -0.097 0.000 0.208 49 K C 1.918 178.560 176.600 0.070 0.000 1.048 49 K CA 1.742 58.095 56.287 0.111 0.000 0.929 49 K CB -0.211 32.364 32.500 0.124 0.000 0.713 49 K HN 0.640 nan 8.250 nan 0.000 0.439 50 E N 0.145 120.397 120.200 0.087 0.000 2.051 50 E HA -0.180 4.112 4.350 -0.097 0.000 0.192 50 E C 2.034 178.659 176.600 0.042 0.000 0.991 50 E CA 1.605 58.041 56.400 0.061 0.000 0.799 50 E CB -0.063 29.674 29.700 0.062 0.000 0.748 50 E HN 0.084 nan 8.360 nan 0.000 0.449 51 V N 2.009 121.949 119.914 0.043 0.000 2.287 51 V HA -0.251 3.811 4.120 -0.097 0.000 0.248 51 V C 2.295 178.390 176.094 0.003 0.000 1.053 51 V CA 1.430 63.745 62.300 0.024 0.000 1.027 51 V CB -0.537 31.303 31.823 0.028 0.000 0.646 51 V HN 0.357 nan 8.190 nan 0.000 0.447 52 L N 0.238 121.459 121.223 -0.003 0.000 1.994 52 L HA -0.203 4.079 4.340 -0.097 0.000 0.208 52 L C 2.571 179.401 176.870 -0.068 0.000 1.071 52 L CA 2.272 57.085 54.840 -0.044 0.000 0.745 52 L CB -0.650 41.367 42.059 -0.070 0.000 0.892 52 L HN 0.458 nan 8.230 nan 0.000 0.431 53 E N -0.257 119.921 120.200 -0.036 0.000 2.106 53 E HA -0.274 4.017 4.350 -0.097 0.000 0.192 53 E C 2.118 178.720 176.600 0.003 0.000 0.984 53 E CA 1.220 57.610 56.400 -0.017 0.000 0.806 53 E CB -0.023 29.712 29.700 0.058 0.000 0.750 53 E HN 0.435 nan 8.360 nan 0.000 0.458 54 K N 0.668 121.073 120.400 0.009 0.000 2.026 54 K HA -0.140 4.122 4.320 -0.097 0.000 0.208 54 K C 2.096 178.689 176.600 -0.011 0.000 1.048 54 K CA 1.769 58.063 56.287 0.013 0.000 0.929 54 K CB -0.033 32.476 32.500 0.015 0.000 0.713 54 K HN -0.001 nan 8.250 nan 0.000 0.439 55 T N 2.021 116.556 114.554 -0.032 0.000 2.720 55 T HA -0.138 4.154 4.350 -0.097 0.000 0.268 55 T C 1.830 176.477 174.700 -0.089 0.000 1.037 55 T CA 1.403 63.468 62.100 -0.059 0.000 1.144 55 T CB -0.184 68.653 68.868 -0.052 0.000 0.864 55 T HN 0.158 nan 8.240 nan 0.000 0.444 56 L N 0.623 121.778 121.223 -0.114 0.000 2.012 56 L HA -0.134 4.148 4.340 -0.097 0.000 0.210 56 L C 2.810 179.711 176.870 0.051 0.000 1.073 56 L CA 1.538 56.287 54.840 -0.152 0.000 0.748 56 L CB -0.525 41.201 42.059 -0.555 0.000 0.891 56 L HN 0.350 nan 8.230 nan 0.000 0.431 57 E N -0.575 119.680 120.200 0.091 0.000 2.107 57 E HA -0.236 4.056 4.350 -0.097 0.000 0.191 57 E C 2.033 178.652 176.600 0.032 0.000 0.982 57 E CA 0.817 57.322 56.400 0.175 0.000 0.809 57 E CB -0.025 29.770 29.700 0.158 0.000 0.756 57 E HN 0.444 nan 8.360 nan 0.000 0.459 58 E N 1.045 121.232 120.200 -0.021 0.000 2.031 58 E HA -0.202 4.090 4.350 -0.097 0.000 0.193 58 E C 2.031 178.545 176.600 -0.143 0.000 0.994 58 E CA 1.142 57.502 56.400 -0.067 0.000 0.800 58 E CB 0.017 29.680 29.700 -0.063 0.000 0.752 58 E HN 0.229 nan 8.360 nan 0.000 0.447 59 I N 0.191 120.630 120.570 -0.218 0.000 2.585 59 I HA -0.081 4.031 4.170 -0.097 0.000 0.254 59 I C 0.471 176.397 176.117 -0.319 0.000 1.129 59 I CA 0.330 61.389 61.300 -0.401 0.000 1.455 59 I CB 0.087 37.681 38.000 -0.676 0.000 1.111 59 I HN -0.005 nan 8.210 nan 0.000 0.433 60 K N 0.951 121.227 120.400 -0.207 0.000 3.419 60 K HA -0.139 4.123 4.320 -0.097 0.000 0.272 60 K C -2.321 174.176 176.600 -0.172 0.000 0.973 60 K CA -0.169 55.956 56.287 -0.269 0.000 0.749 60 K CB -1.602 30.546 32.500 -0.587 0.000 1.403 60 K HN 0.289 nan 8.250 nan 0.000 0.456 61 P HA 0.015 nan 4.420 nan 0.000 0.272 61 P C 0.127 177.434 177.300 0.010 0.000 1.230 61 P CA -0.059 62.998 63.100 -0.071 0.000 0.788 61 P CB 0.650 32.302 31.700 -0.081 0.000 0.949 62 D N 0.607 121.008 120.400 0.001 0.000 2.194 62 D HA 0.071 4.652 4.640 -0.097 0.000 0.204 62 D C 0.713 177.019 176.300 0.011 0.000 0.964 62 D CA 1.314 55.325 54.000 0.017 0.000 0.846 62 D CB 0.372 41.176 40.800 0.006 0.000 0.962 62 D HN 0.365 nan 8.370 nan 0.000 0.490 63 I N 0.241 120.805 120.570 -0.010 0.000 2.582 63 I HA 0.408 4.520 4.170 -0.097 0.000 0.292 63 I C -0.940 175.130 176.117 -0.078 0.000 1.066 63 I CA -0.884 60.394 61.300 -0.037 0.000 1.053 63 I CB 2.497 40.474 38.000 -0.038 0.000 1.241 63 I HN -0.247 nan 8.210 nan 0.000 0.421 64 A N 7.473 130.219 122.820 -0.124 0.000 2.332 64 A HA 0.789 5.051 4.320 -0.097 0.000 0.300 64 A C -0.865 176.481 177.584 -0.396 0.000 1.153 64 A CA -0.439 51.434 52.037 -0.273 0.000 0.764 64 A CB 0.769 19.640 19.000 -0.215 0.000 1.174 64 A HN 0.527 nan 8.150 nan 0.000 0.467 65 I N 4.163 124.452 120.570 -0.468 0.000 2.354 65 I HA 0.292 4.404 4.170 -0.097 0.000 0.286 65 I C -0.534 175.195 176.117 -0.647 0.000 1.007 65 I CA -0.294 60.747 61.300 -0.432 0.000 1.167 65 I CB 0.805 38.646 38.000 -0.265 0.000 1.320 65 I HN 0.597 nan 8.210 nan 0.000 0.458 66 H N 5.414 124.266 119.070 -0.363 0.000 2.489 66 H HA 0.548 5.055 4.556 -0.081 0.000 0.322 66 H C -0.427 174.153 175.328 -1.247 0.000 1.091 66 H CA -0.551 55.124 56.048 -0.622 0.000 1.291 66 H CB 2.582 32.128 29.762 -0.361 0.000 1.436 66 H HN 0.249 nan 8.280 nan 0.000 0.480 67 V N 2.055 121.474 119.914 -0.824 0.000 2.628 67 V HA 0.707 4.769 4.120 -0.097 0.000 0.306 67 V C 0.585 176.507 176.094 -0.287 0.000 1.045 67 V CA -0.760 61.148 62.300 -0.654 0.000 0.905 67 V CB 2.020 33.673 31.823 -0.283 0.000 0.997 67 V HN 0.975 nan 8.190 nan 0.000 0.436 68 G N 2.195 111.023 108.800 0.047 0.000 2.690 68 G HA2 0.605 4.507 3.960 -0.097 0.000 0.291 68 G HA3 0.605 4.507 3.960 -0.097 0.000 0.291 68 G C -1.739 173.504 174.900 0.571 0.000 1.403 68 G CA -0.758 44.690 45.100 0.579 0.000 0.864 68 G HN 0.656 nan 8.290 nan 0.000 0.480 69 L N 0.952 122.510 121.223 0.558 0.000 2.305 69 L HA 0.635 4.917 4.340 -0.097 0.000 0.281 69 L C 0.243 177.330 176.870 0.362 0.000 1.085 69 L CA -0.661 54.427 54.840 0.413 0.000 0.813 69 L CB 1.379 43.674 42.059 0.393 0.000 1.157 69 L HN 0.633 nan 8.230 nan 0.000 0.436 70 A N 6.914 129.810 122.820 0.126 0.000 2.664 70 A HA 0.560 4.822 4.320 -0.097 0.000 0.338 70 A C -2.461 174.994 177.584 -0.216 0.000 1.280 70 A CA -1.449 50.522 52.037 -0.110 0.000 0.809 70 A CB 0.341 19.173 19.000 -0.279 0.000 1.114 70 A HN 0.485 nan 8.150 nan 0.000 0.479 71 P HA 0.233 nan 4.420 nan 0.000 0.261 71 P C 1.205 178.362 177.300 -0.238 0.000 1.183 71 P CA 2.180 64.893 63.100 -0.646 0.000 0.761 71 P CB 0.718 32.187 31.700 -0.386 0.000 0.785 72 G N 2.465 111.191 108.800 -0.124 0.000 2.213 72 G HA2 -0.246 3.656 3.960 -0.097 0.000 0.236 72 G HA3 -0.246 3.656 3.960 -0.097 0.000 0.236 72 G C 0.323 175.250 174.900 0.046 0.000 0.991 72 G CA -0.477 44.649 45.100 0.044 0.000 0.629 72 G HN 0.521 nan 8.290 nan 0.000 0.517 73 R N 0.804 121.318 120.500 0.022 0.000 2.441 73 R HA 0.524 4.806 4.340 -0.097 0.000 0.284 73 R C 1.743 178.115 176.300 0.120 0.000 1.070 73 R CA 0.549 56.705 56.100 0.094 0.000 1.047 73 R CB 0.950 31.312 30.300 0.103 0.000 1.016 73 R HN 0.372 nan 8.270 nan 0.000 0.477 74 S N 0.560 116.355 115.700 0.159 0.000 2.511 74 S HA 0.313 4.725 4.470 -0.097 0.000 0.214 74 S C 0.480 175.177 174.600 0.162 0.000 0.997 74 S CA -0.006 58.276 58.200 0.137 0.000 0.908 74 S CB 0.716 63.976 63.200 0.100 0.000 0.803 74 S HN 0.577 nan 8.310 nan 0.000 0.504 75 A N 1.031 123.995 122.820 0.240 0.000 2.530 75 A HA 0.705 4.966 4.320 -0.097 0.000 0.288 75 A C -0.579 177.085 177.584 0.133 0.000 1.172 75 A CA -0.902 51.267 52.037 0.219 0.000 0.733 75 A CB 0.537 19.731 19.000 0.324 0.000 1.320 75 A HN 0.201 nan 8.150 nan 0.000 0.419 76 I N 2.179 122.787 120.570 0.064 0.000 2.752 76 I HA 0.161 4.272 4.170 -0.097 0.000 0.289 76 I C 0.722 176.710 176.117 -0.215 0.000 1.197 76 I CA 0.855 62.142 61.300 -0.021 0.000 1.432 76 I CB -0.067 37.931 38.000 -0.004 0.000 1.359 76 I HN 0.654 nan 8.210 nan 0.000 0.571 77 S N 6.693 122.253 115.700 -0.234 0.000 2.500 77 S HA 0.767 5.178 4.470 -0.097 0.000 0.301 77 S C -0.660 173.869 174.600 -0.119 0.000 1.092 77 S CA -0.860 57.077 58.200 -0.439 0.000 1.030 77 S CB 2.020 64.874 63.200 -0.576 0.000 1.031 77 S HN 0.318 nan 8.310 nan 0.000 0.483 78 I N 2.505 123.009 120.570 -0.111 0.000 2.339 78 I HA 0.334 4.446 4.170 -0.097 0.000 0.290 78 I C -0.055 176.101 176.117 0.065 0.000 0.994 78 I CA -0.380 60.922 61.300 0.003 0.000 1.191 78 I CB 1.379 39.369 38.000 -0.017 0.000 1.343 78 I HN 0.571 nan 8.210 nan 0.000 0.458 79 E N 5.879 126.167 120.200 0.146 0.000 2.259 79 E HA 0.166 4.458 4.350 -0.097 0.000 0.281 79 E C 0.754 177.455 176.600 0.168 0.000 1.037 79 E CA -0.113 56.394 56.400 0.178 0.000 0.854 79 E CB 1.455 31.293 29.700 0.230 0.000 1.051 79 E HN 0.468 nan 8.360 nan 0.000 0.409 80 R N 3.335 123.939 120.500 0.173 0.000 2.100 80 R HA 0.075 4.357 4.340 -0.097 0.000 0.220 80 R C 0.604 177.094 176.300 0.317 0.000 1.091 80 R CA 0.915 57.140 56.100 0.207 0.000 0.986 80 R CB 0.424 30.840 30.300 0.193 0.000 0.888 80 R HN 0.447 nan 8.270 nan 0.000 0.444 81 I N -0.107 120.621 120.570 0.263 0.000 2.619 81 I HA 0.502 4.614 4.170 -0.097 0.000 0.292 81 I C -0.998 175.223 176.117 0.173 0.000 1.100 81 I CA -1.187 60.252 61.300 0.231 0.000 1.043 81 I CB 1.854 39.949 38.000 0.159 0.000 1.239 81 I HN -0.039 nan 8.210 nan 0.000 0.420 82 A N 5.162 128.094 122.820 0.187 0.000 2.324 82 A HA 0.797 5.059 4.320 -0.097 0.000 0.330 82 A C -0.621 177.122 177.584 0.266 0.000 1.165 82 A CA -0.580 51.597 52.037 0.233 0.000 0.813 82 A CB 1.602 20.782 19.000 0.300 0.000 1.197 82 A HN 0.502 nan 8.150 nan 0.000 0.484 83 V N 2.391 122.414 119.914 0.182 0.000 2.459 83 V HA 0.232 4.294 4.120 -0.097 0.000 0.295 83 V C 0.327 176.299 176.094 -0.204 0.000 1.029 83 V CA -0.795 61.523 62.300 0.031 0.000 0.874 83 V CB 1.730 33.547 31.823 -0.009 0.000 0.985 83 V HN 0.905 nan 8.190 nan 0.000 0.438 84 N N 3.663 122.119 118.700 -0.407 0.000 3.193 84 N HA 0.393 5.075 4.740 -0.097 0.000 0.312 84 N C -0.364 174.899 175.510 -0.411 0.000 1.261 84 N CA 0.328 52.895 53.050 -0.805 0.000 1.208 84 N CB -0.086 38.030 38.487 -0.620 0.000 1.471 84 N HN 0.897 nan 8.380 nan 0.000 0.548 85 A N 1.174 123.822 122.820 -0.288 0.000 2.589 85 A HA 0.615 4.877 4.320 -0.097 0.000 0.296 85 A C -1.126 176.400 177.584 -0.097 0.000 1.062 85 A CA -0.679 51.259 52.037 -0.165 0.000 0.686 85 A CB 0.956 19.884 19.000 -0.119 0.000 1.282 85 A HN 0.264 nan 8.150 nan 0.000 0.404 86 I N 1.550 122.053 120.570 -0.112 0.000 2.389 86 I HA 0.459 4.571 4.170 -0.097 0.000 0.288 86 I C -1.056 174.981 176.117 -0.133 0.000 0.999 86 I CA -0.200 61.016 61.300 -0.141 0.000 1.129 86 I CB 2.012 39.797 38.000 -0.358 0.000 1.288 86 I HN 0.589 nan 8.210 nan 0.000 0.444 87 D N 5.921 126.284 120.400 -0.062 0.000 2.364 87 D HA 0.393 4.975 4.640 -0.097 0.000 0.251 87 D C -0.463 175.849 176.300 0.019 0.000 1.282 87 D CA -0.239 53.734 54.000 -0.045 0.000 0.927 87 D CB 1.343 42.121 40.800 -0.036 0.000 1.267 87 D HN 0.571 nan 8.370 nan 0.000 0.531 88 A N 3.193 126.038 122.820 0.041 0.000 2.451 88 A HA 0.295 4.557 4.320 -0.097 0.000 0.266 88 A C 1.595 179.211 177.584 0.053 0.000 1.119 88 A CA -0.332 51.818 52.037 0.188 0.000 0.786 88 A CB 0.296 19.502 19.000 0.344 0.000 1.061 88 A HN 0.641 nan 8.150 nan 0.000 0.503 89 R N 2.878 123.355 120.500 -0.038 0.000 2.115 89 R HA 0.080 4.362 4.340 -0.097 0.000 0.226 89 R C 0.519 176.759 176.300 -0.101 0.000 1.100 89 R CA 1.311 57.359 56.100 -0.087 0.000 0.980 89 R CB -0.664 29.560 30.300 -0.126 0.000 0.875 89 R HN 0.761 nan 8.270 nan 0.000 0.445 90 I N -2.504 117.966 120.570 -0.168 0.000 3.042 90 I HA 0.601 4.713 4.170 -0.097 0.000 0.310 90 I C -2.906 173.247 176.117 0.059 0.000 1.117 90 I CA -3.744 57.503 61.300 -0.088 0.000 1.003 90 I CB 2.198 40.112 38.000 -0.142 0.000 1.228 90 I HN -0.280 nan 8.210 nan 0.000 0.443 91 P HA 0.107 nan 4.420 nan 0.000 0.272 91 P C -1.191 176.297 177.300 0.313 0.000 1.230 91 P CA -0.019 63.202 63.100 0.203 0.000 0.788 91 P CB 0.333 32.106 31.700 0.123 0.000 0.949 92 D N 0.474 121.042 120.400 0.280 0.000 2.380 92 D HA -0.016 4.566 4.640 -0.097 0.000 0.254 92 D C 0.626 176.967 176.300 0.069 0.000 1.288 92 D CA -0.097 53.942 54.000 0.064 0.000 1.008 92 D CB -0.294 40.340 40.800 -0.276 0.000 1.099 92 D HN 0.101 nan 8.370 nan 0.000 0.537 93 N N -0.825 117.877 118.700 0.003 0.000 2.573 93 N HA -0.082 4.600 4.740 -0.097 0.000 0.187 93 N C 0.226 175.759 175.510 0.039 0.000 1.107 93 N CA 0.437 53.514 53.050 0.047 0.000 0.918 93 N CB -0.040 38.474 38.487 0.046 0.000 0.966 93 N HN 0.532 nan 8.380 nan 0.000 0.448 94 E N -1.051 119.167 120.200 0.030 0.000 2.558 94 E HA 0.237 4.529 4.350 -0.097 0.000 0.205 94 E C 0.555 177.186 176.600 0.050 0.000 1.006 94 E CA -0.179 56.243 56.400 0.038 0.000 0.961 94 E CB 0.303 30.021 29.700 0.030 0.000 1.044 94 E HN 0.256 nan 8.360 nan 0.000 0.465 95 G N 2.135 110.974 108.800 0.065 0.000 2.159 95 G HA2 -0.314 3.588 3.960 -0.097 0.000 0.256 95 G HA3 -0.314 3.588 3.960 -0.097 0.000 0.256 95 G C 0.056 175.005 174.900 0.081 0.000 0.977 95 G CA -0.048 45.093 45.100 0.069 0.000 0.652 95 G HN 0.164 nan 8.290 nan 0.000 0.531 96 K N 0.619 121.084 120.400 0.108 0.000 2.284 96 K HA 0.349 4.611 4.320 -0.097 0.000 0.287 96 K C 0.061 176.761 176.600 0.166 0.000 1.081 96 K CA -0.273 56.085 56.287 0.119 0.000 0.910 96 K CB 1.181 33.760 32.500 0.131 0.000 1.088 96 K HN 0.179 nan 8.250 nan 0.000 0.478 97 K N 5.408 125.860 120.400 0.087 0.000 2.419 97 K HA 0.266 4.528 4.320 -0.097 0.000 0.244 97 K C -0.792 175.792 176.600 -0.026 0.000 1.045 97 K CA -0.366 55.966 56.287 0.074 0.000 1.004 97 K CB 0.367 32.901 32.500 0.057 0.000 1.376 97 K HN 0.524 nan 8.250 nan 0.000 0.460 98 I N 3.248 123.737 120.570 -0.135 0.000 2.353 98 I HA 0.188 4.300 4.170 -0.097 0.000 0.293 98 I C -0.118 175.884 176.117 -0.191 0.000 0.992 98 I CA -0.417 60.742 61.300 -0.236 0.000 1.268 98 I CB 1.451 39.164 38.000 -0.477 0.000 1.387 98 I HN 0.448 nan 8.210 nan 0.000 0.478 99 E N 5.458 125.579 120.200 -0.133 0.000 2.218 99 E HA 0.222 4.514 4.350 -0.097 0.000 0.263 99 E C -1.340 175.204 176.600 -0.094 0.000 0.879 99 E CA -0.698 55.645 56.400 -0.095 0.000 0.762 99 E CB 1.374 31.038 29.700 -0.060 0.000 1.166 99 E HN 0.490 nan 8.360 nan 0.000 0.415 100 D N 2.192 122.538 120.400 -0.090 0.000 2.746 100 D HA -0.175 4.406 4.640 -0.097 0.000 0.241 100 D C -0.567 175.678 176.300 -0.092 0.000 1.140 100 D CA 1.220 55.172 54.000 -0.081 0.000 0.707 100 D CB -0.658 40.105 40.800 -0.061 0.000 1.034 100 D HN 0.407 nan 8.370 nan 0.000 0.423 101 E N 0.198 120.328 120.200 -0.117 0.000 2.266 101 E HA 0.499 4.790 4.350 -0.097 0.000 0.268 101 E C -2.455 174.070 176.600 -0.125 0.000 0.879 101 E CA -1.972 54.358 56.400 -0.117 0.000 0.762 101 E CB 1.819 31.435 29.700 -0.140 0.000 1.199 101 E HN -0.152 nan 8.360 nan 0.000 0.422 102 P HA 0.074 nan 4.420 nan 0.000 0.269 102 P C 0.355 177.570 177.300 -0.141 0.000 1.215 102 P CA 0.266 63.277 63.100 -0.148 0.000 0.780 102 P CB 0.846 32.470 31.700 -0.126 0.000 0.898 103 I N 0.768 121.209 120.570 -0.215 0.000 2.277 103 I HA -0.057 4.054 4.170 -0.097 0.000 0.243 103 I C 0.705 176.747 176.117 -0.126 0.000 1.094 103 I CA 1.244 62.454 61.300 -0.149 0.000 1.393 103 I CB 0.018 37.855 38.000 -0.270 0.000 1.078 103 I HN 0.040 nan 8.210 nan 0.000 0.417 104 V N 2.295 122.099 119.914 -0.184 0.000 2.380 104 V HA 0.308 4.370 4.120 -0.097 0.000 0.286 104 V C -2.513 173.519 176.094 -0.103 0.000 1.015 104 V CA -1.609 60.621 62.300 -0.117 0.000 0.834 104 V CB 1.062 32.775 31.823 -0.183 0.000 1.009 104 V HN -0.015 nan 8.190 nan 0.000 0.428 105 P HA 0.264 nan 4.420 nan 0.000 0.267 105 P C 1.094 178.375 177.300 -0.033 0.000 1.205 105 P CA 1.264 64.332 63.100 -0.053 0.000 0.765 105 P CB 0.801 32.479 31.700 -0.036 0.000 0.828 106 G N 1.677 110.457 108.800 -0.034 0.000 2.205 106 G HA2 -0.201 3.700 3.960 -0.097 0.000 0.261 106 G HA3 -0.201 3.700 3.960 -0.097 0.000 0.261 106 G C 0.477 175.379 174.900 0.003 0.000 0.980 106 G CA 0.107 45.199 45.100 -0.013 0.000 0.632 106 G HN 0.861 nan 8.290 nan 0.000 0.533 107 A N 0.562 123.383 122.820 0.000 0.000 2.272 107 A HA 0.769 5.030 4.320 -0.097 0.000 0.275 107 A C -1.614 175.969 177.584 -0.001 0.000 1.096 107 A CA -0.851 51.215 52.037 0.048 0.000 0.822 107 A CB 0.173 19.181 19.000 0.014 0.000 1.088 107 A HN 0.180 nan 8.150 nan 0.000 0.495 108 P HA 0.064 nan 4.420 nan 0.000 0.265 108 P C 0.822 178.033 177.300 -0.148 0.000 1.187 108 P CA 0.385 63.365 63.100 -0.200 0.000 0.766 108 P CB 0.295 31.694 31.700 -0.502 0.000 0.820 109 T N 0.629 115.097 114.554 -0.142 0.000 2.737 109 T HA -0.033 4.258 4.350 -0.097 0.000 0.269 109 T C 0.792 175.430 174.700 -0.104 0.000 1.040 109 T CA 1.846 63.870 62.100 -0.126 0.000 1.142 109 T CB -0.128 68.672 68.868 -0.112 0.000 0.861 109 T HN 0.655 nan 8.240 nan 0.000 0.456 110 A N -0.741 121.981 122.820 -0.163 0.000 2.594 110 A HA 0.738 4.999 4.320 -0.097 0.000 0.291 110 A C -1.981 175.400 177.584 -0.339 0.000 1.105 110 A CA -0.842 51.118 52.037 -0.127 0.000 0.694 110 A CB 1.147 20.040 19.000 -0.178 0.000 1.291 110 A HN 0.283 nan 8.150 nan 0.000 0.410 111 Y N -0.575 119.687 120.300 -0.062 0.000 2.462 111 Y HA 0.560 5.053 4.550 -0.095 0.000 0.346 111 Y C -0.404 175.432 175.900 -0.106 0.000 0.976 111 Y CA -0.386 57.636 58.100 -0.129 0.000 1.044 111 Y CB 2.073 40.449 38.460 -0.140 0.000 1.230 111 Y HN 0.629 nan 8.280 nan 0.000 0.455 112 F N 1.301 121.371 119.950 0.199 0.000 2.399 112 F HA 0.159 4.621 4.527 -0.108 0.000 0.342 112 F C 0.996 176.863 175.800 0.113 0.000 1.106 112 F CA -0.418 57.660 58.000 0.131 0.000 1.196 112 F CB 1.033 40.089 39.000 0.093 0.000 1.163 112 F HN 0.379 nan 8.300 nan 0.000 0.547 113 S N 1.259 117.155 115.700 0.326 0.000 2.552 113 S HA -0.028 4.384 4.470 -0.097 0.000 0.289 113 S C 1.010 175.695 174.600 0.142 0.000 1.304 113 S CA -0.096 58.218 58.200 0.191 0.000 1.063 113 S CB 0.420 63.717 63.200 0.162 0.000 0.848 113 S HN 0.807 nan 8.310 nan 0.000 0.499 114 T N 3.560 118.167 114.554 0.088 0.000 3.069 114 T HA 0.303 4.595 4.350 -0.097 0.000 0.252 114 T C 0.690 175.406 174.700 0.027 0.000 1.053 114 T CA -0.339 61.794 62.100 0.054 0.000 0.964 114 T CB -0.387 68.501 68.868 0.035 0.000 1.005 114 T HN 0.502 nan 8.240 nan 0.000 0.532 115 L N 2.401 123.640 121.223 0.027 0.000 2.483 115 L HA 0.273 4.555 4.340 -0.097 0.000 0.275 115 L C -1.865 175.005 176.870 0.000 0.000 1.220 115 L CA -1.932 52.911 54.840 0.006 0.000 0.833 115 L CB -0.017 42.044 42.059 0.003 0.000 1.102 115 L HN -0.002 nan 8.230 nan 0.000 0.490 116 P HA 0.063 nan 4.420 nan 0.000 0.252 116 P C 0.930 178.215 177.300 -0.024 0.000 1.727 116 P CA -0.094 62.995 63.100 -0.019 0.000 1.134 116 P CB -0.190 31.498 31.700 -0.021 0.000 1.876 117 I N -0.338 120.220 120.570 -0.019 0.000 2.286 117 I HA -0.221 3.891 4.170 -0.097 0.000 0.248 117 I C 1.473 177.568 176.117 -0.036 0.000 1.115 117 I CA 1.395 62.684 61.300 -0.019 0.000 1.392 117 I CB -0.605 37.396 38.000 0.002 0.000 1.065 117 I HN -0.064 nan 8.210 nan 0.000 0.418 118 K N 1.889 122.267 120.400 -0.037 0.000 2.062 118 K HA -0.053 4.208 4.320 -0.097 0.000 0.205 118 K C 2.081 178.646 176.600 -0.057 0.000 1.051 118 K CA 1.384 57.645 56.287 -0.043 0.000 0.941 118 K CB -0.354 32.128 32.500 -0.031 0.000 0.719 118 K HN 0.483 nan 8.250 nan 0.000 0.440 119 K N 0.700 121.072 120.400 -0.046 0.000 2.097 119 K HA -0.023 4.239 4.320 -0.097 0.000 0.206 119 K C 2.283 178.847 176.600 -0.061 0.000 1.049 119 K CA 0.932 57.191 56.287 -0.046 0.000 0.933 119 K CB -0.199 32.281 32.500 -0.033 0.000 0.717 119 K HN 0.049 nan 8.250 nan 0.000 0.442 120 I N 1.158 121.691 120.570 -0.061 0.000 2.127 120 I HA -0.340 3.772 4.170 -0.097 0.000 0.241 120 I C 2.687 178.736 176.117 -0.114 0.000 1.075 120 I CA 1.319 62.577 61.300 -0.071 0.000 1.334 120 I CB -0.192 37.773 38.000 -0.059 0.000 1.040 120 I HN 0.235 nan 8.210 nan 0.000 0.405 121 M N 0.746 120.257 119.600 -0.149 0.000 2.080 121 M HA -0.292 4.130 4.480 -0.097 0.000 0.260 121 M C 2.421 178.440 176.300 -0.467 0.000 1.068 121 M CA 1.921 57.045 55.300 -0.294 0.000 1.109 121 M CB -0.184 32.268 32.600 -0.246 0.000 1.342 121 M HN 0.066 nan 8.290 nan 0.000 0.405 122 K N 0.113 120.355 120.400 -0.262 0.000 2.032 122 K HA -0.262 3.999 4.320 -0.097 0.000 0.209 122 K C 2.013 178.566 176.600 -0.079 0.000 1.048 122 K CA 1.889 58.085 56.287 -0.153 0.000 0.927 122 K CB -0.084 32.380 32.500 -0.059 0.000 0.712 122 K HN 0.095 nan 8.250 nan 0.000 0.441 123 K N 0.887 121.244 120.400 -0.071 0.000 2.057 123 K HA -0.074 4.188 4.320 -0.097 0.000 0.207 123 K C 1.991 178.581 176.600 -0.017 0.000 1.049 123 K CA 1.285 57.552 56.287 -0.033 0.000 0.931 123 K CB -0.212 32.267 32.500 -0.035 0.000 0.714 123 K HN 0.163 nan 8.250 nan 0.000 0.440 124 L N -0.495 120.700 121.223 -0.047 0.000 2.046 124 L HA -0.241 4.040 4.340 -0.097 0.000 0.208 124 L C 2.258 179.193 176.870 0.109 0.000 1.077 124 L CA 1.715 56.557 54.840 0.005 0.000 0.747 124 L CB -0.545 41.504 42.059 -0.016 0.000 0.896 124 L HN 0.427 nan 8.230 nan 0.000 0.432 125 H N -0.208 118.871 119.070 0.016 0.000 2.319 125 H HA -0.203 4.299 4.556 -0.089 0.000 0.299 125 H C 2.120 177.456 175.328 0.014 0.000 1.092 125 H CA 1.415 57.475 56.048 0.020 0.000 1.302 125 H CB 0.082 29.859 29.762 0.025 0.000 1.373 125 H HN 0.512 nan 8.280 nan 0.000 0.497 126 E N 1.090 121.372 120.200 0.137 0.000 2.418 126 E HA -0.123 4.169 4.350 -0.097 0.000 0.197 126 E C 1.777 178.408 176.600 0.050 0.000 1.026 126 E CA 0.442 56.887 56.400 0.075 0.000 0.862 126 E CB 0.088 29.819 29.700 0.051 0.000 0.799 126 E HN 0.153 nan 8.360 nan 0.000 0.518 127 R N 0.300 120.831 120.500 0.052 0.000 2.317 127 R HA 0.144 4.426 4.340 -0.097 0.000 0.208 127 R C 0.915 177.238 176.300 0.039 0.000 0.914 127 R CA 0.744 56.865 56.100 0.035 0.000 1.060 127 R CB -0.025 30.288 30.300 0.022 0.000 1.015 127 R HN 0.354 nan 8.270 nan 0.000 0.498 128 G N 0.558 109.390 108.800 0.053 0.000 2.160 128 G HA2 -0.258 3.644 3.960 -0.097 0.000 0.251 128 G HA3 -0.258 3.644 3.960 -0.097 0.000 0.251 128 G C -0.038 174.893 174.900 0.051 0.000 1.008 128 G CA 0.326 45.452 45.100 0.043 0.000 0.724 128 G HN 0.302 nan 8.290 nan 0.000 0.514 129 I N 1.822 122.440 120.570 0.080 0.000 2.359 129 I HA 0.263 4.375 4.170 -0.097 0.000 0.284 129 I C -1.996 174.209 176.117 0.146 0.000 1.018 129 I CA -2.435 58.915 61.300 0.084 0.000 1.173 129 I CB 1.658 39.694 38.000 0.059 0.000 1.326 129 I HN -0.151 nan 8.210 nan 0.000 0.462 130 P HA 0.118 nan 4.420 nan 0.000 0.263 130 P C -0.700 176.729 177.300 0.215 0.000 1.195 130 P CA 0.199 63.387 63.100 0.148 0.000 0.762 130 P CB 0.770 32.533 31.700 0.105 0.000 0.799 131 A N 3.988 127.015 122.820 0.344 0.000 2.520 131 A HA 0.757 5.019 4.320 -0.097 0.000 0.298 131 A C -1.477 176.329 177.584 0.371 0.000 1.051 131 A CA -0.613 51.569 52.037 0.242 0.000 0.690 131 A CB 1.288 20.340 19.000 0.088 0.000 1.281 131 A HN 0.572 nan 8.150 nan 0.000 0.402 132 Y N 0.195 120.578 120.300 0.137 0.000 2.644 132 Y HA 0.819 5.325 4.550 -0.074 0.000 0.338 132 Y C -0.901 175.050 175.900 0.084 0.000 1.119 132 Y CA -1.792 56.378 58.100 0.116 0.000 1.060 132 Y CB 0.938 39.463 38.460 0.109 0.000 1.294 132 Y HN 0.406 nan 8.280 nan 0.000 0.472 133 I N 2.595 123.300 120.570 0.225 0.000 2.325 133 I HA 0.243 4.354 4.170 -0.097 0.000 0.291 133 I C 0.214 176.475 176.117 0.239 0.000 1.019 133 I CA -0.063 61.318 61.300 0.135 0.000 1.302 133 I CB 0.868 38.939 38.000 0.118 0.000 1.401 133 I HN 0.720 nan 8.210 nan 0.000 0.485 134 S N 5.232 121.009 115.700 0.128 0.000 2.508 134 S HA 0.341 4.752 4.470 -0.097 0.000 0.284 134 S C 0.689 175.390 174.600 0.168 0.000 1.192 134 S CA -0.514 57.804 58.200 0.196 0.000 1.070 134 S CB 0.440 63.722 63.200 0.135 0.000 1.004 134 S HN 0.630 nan 8.310 nan 0.000 0.493 135 N N 2.097 120.896 118.700 0.165 0.000 2.236 135 N HA 0.154 4.836 4.740 -0.097 0.000 0.196 135 N C -0.682 174.903 175.510 0.125 0.000 1.114 135 N CA -0.170 52.967 53.050 0.146 0.000 0.859 135 N CB 0.662 39.228 38.487 0.132 0.000 0.982 135 N HN 0.401 nan 8.380 nan 0.000 0.493 136 S N -0.247 115.523 115.700 0.116 0.000 2.619 136 S HA 0.560 4.972 4.470 -0.097 0.000 0.280 136 S C -0.387 174.266 174.600 0.088 0.000 1.150 136 S CA -0.695 57.559 58.200 0.089 0.000 0.978 136 S CB 1.327 64.565 63.200 0.063 0.000 1.041 136 S HN 0.151 nan 8.310 nan 0.000 0.485 137 A N 3.318 126.187 122.820 0.080 0.000 2.370 137 A HA 0.641 4.903 4.320 -0.097 0.000 0.238 137 A C 1.332 178.947 177.584 0.052 0.000 1.289 137 A CA 0.443 52.532 52.037 0.087 0.000 0.885 137 A CB -1.360 17.628 19.000 -0.020 0.000 0.961 137 A HN 2.085 nan 8.150 nan 0.000 0.499 138 G N -0.943 107.875 108.800 0.030 0.000 2.750 138 G HA2 -0.170 3.732 3.960 -0.097 0.000 0.228 138 G HA3 -0.170 3.732 3.960 -0.097 0.000 0.228 138 G C -0.050 174.881 174.900 0.052 0.000 1.367 138 G CA -0.054 45.063 45.100 0.030 0.000 0.871 138 G HN 0.719 nan 8.290 nan 0.000 0.560 139 L N 0.112 121.382 121.223 0.079 0.000 3.255 139 L HA 0.397 4.679 4.340 -0.097 0.000 0.293 139 L C 0.408 177.403 176.870 0.209 0.000 1.302 139 L CA -0.441 54.458 54.840 0.098 0.000 0.977 139 L CB 0.130 42.215 42.059 0.044 0.000 1.390 139 L HN 0.589 nan 8.230 nan 0.000 0.588 140 Y N -0.474 119.855 120.300 0.049 0.000 3.136 140 Y HA 0.327 4.818 4.550 -0.099 0.000 0.366 140 Y C 1.274 177.170 175.900 -0.006 0.000 1.255 140 Y CA -0.170 57.974 58.100 0.074 0.000 1.071 140 Y CB 0.314 38.733 38.460 -0.069 0.000 1.301 140 Y HN -0.096 nan 8.280 nan 0.000 0.848 141 L N -0.103 120.658 121.223 -0.770 0.000 2.093 141 L HA -0.147 4.135 4.340 -0.097 0.000 0.208 141 L C 2.284 178.991 176.870 -0.271 0.000 1.085 141 L CA 1.735 56.114 54.840 -0.768 0.000 0.755 141 L CB -0.654 40.586 42.059 -1.365 0.000 0.904 141 L HN 0.499 nan 8.230 nan 0.000 0.435 142 S N -0.185 115.332 115.700 -0.305 0.000 2.353 142 S HA -0.257 4.155 4.470 -0.097 0.000 0.222 142 S C 1.778 176.160 174.600 -0.364 0.000 1.035 142 S CA 1.962 59.986 58.200 -0.293 0.000 1.025 142 S CB -0.578 62.336 63.200 -0.476 0.000 0.902 142 S HN 0.516 nan 8.310 nan 0.000 0.440 143 N N 0.144 118.738 118.700 -0.176 0.000 2.120 143 N HA -0.170 4.512 4.740 -0.097 0.000 0.188 143 N C 1.633 177.211 175.510 0.113 0.000 1.024 143 N CA 1.265 54.286 53.050 -0.047 0.000 0.852 143 N CB -0.398 38.107 38.487 0.029 0.000 1.003 143 N HN 0.436 nan 8.380 nan 0.000 0.424 144 Y N 0.532 120.848 120.300 0.026 0.000 2.053 144 Y HA -0.222 4.269 4.550 -0.099 0.000 0.277 144 Y C 2.172 178.138 175.900 0.110 0.000 1.159 144 Y CA 1.816 59.973 58.100 0.094 0.000 1.125 144 Y CB -0.704 37.832 38.460 0.127 0.000 0.969 144 Y HN -0.027 nan 8.280 nan 0.000 0.492 145 V N 0.693 120.719 119.914 0.187 0.000 2.427 145 V HA -0.348 3.713 4.120 -0.097 0.000 0.248 145 V C 2.519 178.575 176.094 -0.063 0.000 1.051 145 V CA 2.115 64.439 62.300 0.039 0.000 1.048 145 V CB -0.620 31.337 31.823 0.224 0.000 0.666 145 V HN 0.613 nan 8.190 nan 0.000 0.456 146 M N -1.095 118.552 119.600 0.079 0.000 2.086 146 M HA -0.248 4.173 4.480 -0.097 0.000 0.261 146 M C 2.229 178.584 176.300 0.093 0.000 1.067 146 M CA 2.285 57.671 55.300 0.142 0.000 1.116 146 M CB -0.357 32.320 32.600 0.128 0.000 1.348 146 M HN 0.449 nan 8.290 nan 0.000 0.407 147 Y N 1.006 121.311 120.300 0.009 0.000 2.114 147 Y HA -0.239 4.253 4.550 -0.097 0.000 0.284 147 Y C 1.893 177.793 175.900 0.001 0.000 1.143 147 Y CA 2.077 60.207 58.100 0.049 0.000 1.135 147 Y CB -0.380 38.103 38.460 0.038 0.000 0.980 147 Y HN 0.202 nan 8.280 nan 0.000 0.499 148 L N -0.928 120.329 121.223 0.056 0.000 2.079 148 L HA -0.275 4.007 4.340 -0.097 0.000 0.210 148 L C 2.819 179.637 176.870 -0.087 0.000 1.081 148 L CA 1.669 56.490 54.840 -0.032 0.000 0.752 148 L CB -0.831 41.135 42.059 -0.155 0.000 0.896 148 L HN 0.232 nan 8.230 nan 0.000 0.433 149 S N 0.002 115.619 115.700 -0.138 0.000 2.345 149 S HA -0.125 4.287 4.470 -0.097 0.000 0.220 149 S C 1.978 176.490 174.600 -0.146 0.000 1.031 149 S CA 1.168 59.301 58.200 -0.111 0.000 0.996 149 S CB -0.196 62.982 63.200 -0.036 0.000 0.882 149 S HN 0.288 nan 8.310 nan 0.000 0.445 150 L N 0.465 121.550 121.223 -0.231 0.000 2.131 150 L HA -0.079 4.202 4.340 -0.097 0.000 0.210 150 L C 2.520 178.882 176.870 -0.846 0.000 1.092 150 L CA 1.633 56.203 54.840 -0.450 0.000 0.759 150 L CB -0.608 41.206 42.059 -0.408 0.000 0.903 150 L HN 0.441 nan 8.230 nan 0.000 0.435 151 H N -0.909 117.619 119.070 -0.903 0.000 2.353 151 H HA -0.238 4.257 4.556 -0.101 0.000 0.300 151 H C 2.315 177.417 175.328 -0.378 0.000 1.090 151 H CA 2.166 57.785 56.048 -0.716 0.000 1.327 151 H CB -0.041 29.504 29.762 -0.363 0.000 1.383 151 H HN 0.344 nan 8.280 nan 0.000 0.508 152 H N -0.988 117.844 119.070 -0.398 0.000 2.352 152 H HA -0.129 4.370 4.556 -0.095 0.000 0.299 152 H C 2.608 177.661 175.328 -0.459 0.000 1.097 152 H CA 1.800 57.604 56.048 -0.407 0.000 1.311 152 H CB -0.187 29.386 29.762 -0.314 0.000 1.377 152 H HN 0.319 nan 8.280 nan 0.000 0.504 153 S N -0.582 114.977 115.700 -0.235 0.000 2.359 153 S HA -0.192 4.220 4.470 -0.097 0.000 0.224 153 S C 2.327 176.763 174.600 -0.272 0.000 1.035 153 S CA 1.204 59.265 58.200 -0.232 0.000 1.018 153 S CB -0.657 62.435 63.200 -0.180 0.000 0.876 153 S HN 0.607 nan 8.310 nan 0.000 0.448 154 A N -0.723 121.882 122.820 -0.357 0.000 2.067 154 A HA 0.036 4.298 4.320 -0.097 0.000 0.219 154 A C 2.258 179.697 177.584 -0.241 0.000 1.158 154 A CA 1.934 53.818 52.037 -0.255 0.000 0.661 154 A CB -0.819 18.045 19.000 -0.227 0.000 0.801 154 A HN 0.563 nan 8.150 nan 0.000 0.452 155 T N -1.740 112.589 114.554 -0.375 0.000 3.038 155 T HA 0.089 4.381 4.350 -0.097 0.000 0.244 155 T C 1.614 176.113 174.700 -0.335 0.000 1.016 155 T CA 0.707 62.581 62.100 -0.377 0.000 1.098 155 T CB 0.071 68.563 68.868 -0.628 0.000 0.954 155 T HN 0.281 nan 8.240 nan 0.000 0.469 156 K N 0.197 120.335 120.400 -0.437 0.000 2.360 156 K HA 0.371 4.632 4.320 -0.097 0.000 0.196 156 K C 1.426 177.905 176.600 -0.203 0.000 1.049 156 K CA 0.722 56.764 56.287 -0.408 0.000 1.049 156 K CB 0.821 32.822 32.500 -0.832 0.000 0.881 156 K HN 0.377 nan 8.250 nan 0.000 0.542 157 G N 1.919 110.614 108.800 -0.175 0.000 2.176 157 G HA2 -0.293 3.609 3.960 -0.097 0.000 0.253 157 G HA3 -0.293 3.609 3.960 -0.097 0.000 0.253 157 G C -0.164 174.793 174.900 0.094 0.000 0.979 157 G CA 0.844 45.930 45.100 -0.023 0.000 0.641 157 G HN 0.408 nan 8.290 nan 0.000 0.530 158 Y N -1.989 118.307 120.300 -0.008 0.000 2.552 158 Y HA 0.747 5.236 4.550 -0.101 0.000 0.337 158 Y C -2.846 173.115 175.900 0.101 0.000 1.094 158 Y CA -2.820 55.294 58.100 0.024 0.000 1.028 158 Y CB 0.750 39.219 38.460 0.015 0.000 1.321 158 Y HN 0.059 nan 8.280 nan 0.000 0.456 159 P HA 0.061 nan 4.420 nan 0.000 0.268 159 P C -0.213 177.119 177.300 0.053 0.000 1.208 159 P CA 0.024 63.185 63.100 0.102 0.000 0.777 159 P CB 1.483 33.197 31.700 0.023 0.000 0.875 160 K N 0.875 121.306 120.400 0.052 0.000 2.057 160 K HA 0.032 4.294 4.320 -0.097 0.000 0.206 160 K C 1.059 177.661 176.600 0.004 0.000 1.050 160 K CA 1.632 57.934 56.287 0.024 0.000 0.935 160 K CB -0.140 32.373 32.500 0.022 0.000 0.715 160 K HN 0.500 nan 8.250 nan 0.000 0.439 161 M N -0.804 118.796 119.600 -0.001 0.000 2.393 161 M HA 0.270 4.692 4.480 -0.097 0.000 0.316 161 M C -1.116 175.174 176.300 -0.017 0.000 1.087 161 M CA -0.499 54.796 55.300 -0.008 0.000 0.937 161 M CB 2.491 35.084 32.600 -0.012 0.000 1.668 161 M HN -0.160 nan 8.290 nan 0.000 0.438 162 S N 1.409 117.106 115.700 -0.004 0.000 2.536 162 S HA 0.963 5.375 4.470 -0.097 0.000 0.271 162 S C -0.941 173.695 174.600 0.059 0.000 1.134 162 S CA -0.247 57.962 58.200 0.015 0.000 0.897 162 S CB 1.920 65.134 63.200 0.024 0.000 1.094 162 S HN 1.009 nan 8.310 nan 0.000 0.473 163 G N 1.843 110.699 108.800 0.095 0.000 2.430 163 G HA2 0.590 4.492 3.960 -0.097 0.000 0.300 163 G HA3 0.590 4.492 3.960 -0.097 0.000 0.300 163 G C -2.411 172.604 174.900 0.190 0.000 1.330 163 G CA -0.512 44.675 45.100 0.146 0.000 0.813 163 G HN 0.689 nan 8.290 nan 0.000 0.487 164 F N 0.290 120.267 119.950 0.045 0.000 2.574 164 F HA 0.724 5.218 4.527 -0.055 0.000 0.313 164 F C -0.945 174.833 175.800 -0.037 0.000 1.130 164 F CA -1.126 56.883 58.000 0.017 0.000 0.936 164 F CB 1.886 40.901 39.000 0.024 0.000 1.219 164 F HN 0.293 nan 8.300 nan 0.000 0.445 165 I N 5.032 125.470 120.570 -0.220 0.000 2.406 165 I HA 0.272 4.384 4.170 -0.097 0.000 0.290 165 I C -0.530 175.577 176.117 -0.018 0.000 0.999 165 I CA -0.526 60.733 61.300 -0.068 0.000 1.124 165 I CB 1.448 39.367 38.000 -0.134 0.000 1.289 165 I HN 0.641 nan 8.210 nan 0.000 0.441 166 H N 3.880 123.075 119.070 0.207 0.000 2.463 166 H HA 0.607 5.121 4.556 -0.071 0.000 0.332 166 H C -0.195 175.185 175.328 0.086 0.000 1.127 166 H CA -0.440 55.738 56.048 0.217 0.000 1.238 166 H CB 2.141 32.026 29.762 0.205 0.000 1.478 166 H HN 0.468 nan 8.280 nan 0.000 0.499 167 V N 1.799 121.866 119.914 0.256 0.000 2.715 167 V HA 0.598 4.660 4.120 -0.097 0.000 0.310 167 V C -2.807 173.357 176.094 0.115 0.000 1.054 167 V CA -2.818 59.567 62.300 0.142 0.000 0.928 167 V CB 1.909 33.793 31.823 0.103 0.000 1.007 167 V HN 0.584 nan 8.190 nan 0.000 0.437 168 P HA 0.230 nan 4.420 nan 0.000 0.271 168 P C -0.840 176.513 177.300 0.089 0.000 1.244 168 P CA -0.066 63.073 63.100 0.065 0.000 0.793 168 P CB 0.084 31.850 31.700 0.110 0.000 0.984 169 Y N -0.059 120.297 120.300 0.094 0.000 2.861 169 Y HA -0.044 4.451 4.550 -0.092 0.000 0.344 169 Y C 1.326 177.278 175.900 0.087 0.000 1.272 169 Y CA 0.392 58.540 58.100 0.080 0.000 1.502 169 Y CB -0.698 37.793 38.460 0.051 0.000 1.333 169 Y HN 0.151 nan 8.280 nan 0.000 0.634 170 I N 1.236 121.976 120.570 0.283 0.000 2.577 170 I HA 0.323 4.435 4.170 -0.097 0.000 0.300 170 I C -1.997 174.204 176.117 0.140 0.000 0.990 170 I CA -2.474 58.945 61.300 0.199 0.000 1.283 170 I CB 1.305 39.434 38.000 0.216 0.000 1.411 170 I HN 0.300 nan 8.210 nan 0.000 0.515 171 P HA -0.246 nan 4.420 nan 0.000 0.217 171 P C 1.193 178.507 177.300 0.022 0.000 1.151 171 P CA 1.896 65.031 63.100 0.058 0.000 0.849 171 P CB -0.112 31.621 31.700 0.055 0.000 0.787 172 E N 0.275 120.492 120.200 0.028 0.000 2.153 172 E HA -0.233 4.059 4.350 -0.097 0.000 0.194 172 E C 1.743 178.323 176.600 -0.033 0.000 0.988 172 E CA 0.927 57.327 56.400 0.000 0.000 0.811 172 E CB -1.010 28.693 29.700 0.006 0.000 0.746 172 E HN 0.362 nan 8.360 nan 0.000 0.466 173 Q N 0.028 119.807 119.800 -0.036 0.000 2.437 173 Q HA -0.050 4.231 4.340 -0.097 0.000 0.210 173 Q C 1.901 177.740 176.000 -0.270 0.000 0.972 173 Q CA 0.565 56.292 55.803 -0.127 0.000 0.903 173 Q CB 0.118 28.812 28.738 -0.073 0.000 0.967 173 Q HN 0.430 nan 8.270 nan 0.000 0.486 174 I N 0.072 120.525 120.570 -0.195 0.000 2.852 174 I HA -0.140 3.972 4.170 -0.097 0.000 0.264 174 I C 1.997 178.036 176.117 -0.131 0.000 1.179 174 I CA 0.484 61.662 61.300 -0.202 0.000 1.480 174 I CB -0.697 37.236 38.000 -0.113 0.000 1.111 174 I HN 0.164 nan 8.210 nan 0.000 0.441 175 I N 1.706 122.222 120.570 -0.091 0.000 2.087 175 I HA -0.315 3.797 4.170 -0.097 0.000 0.240 175 I C 2.018 178.095 176.117 -0.066 0.000 1.054 175 I CA 1.756 63.018 61.300 -0.062 0.000 1.311 175 I CB -1.472 36.502 38.000 -0.044 0.000 1.024 175 I HN 0.233 nan 8.210 nan 0.000 0.402 176 D N 0.801 121.155 120.400 -0.077 0.000 2.351 176 D HA -0.135 4.447 4.640 -0.097 0.000 0.216 176 D C 1.914 178.169 176.300 -0.075 0.000 0.968 176 D CA 0.787 54.746 54.000 -0.068 0.000 0.899 176 D CB -0.103 40.658 40.800 -0.065 0.000 0.907 176 D HN 0.489 nan 8.370 nan 0.000 0.514 177 K N -0.196 120.145 120.400 -0.099 0.000 2.393 177 K HA 0.169 4.430 4.320 -0.097 0.000 0.193 177 K C 1.865 178.427 176.600 -0.063 0.000 1.026 177 K CA -0.084 56.146 56.287 -0.094 0.000 1.064 177 K CB 0.680 33.093 32.500 -0.144 0.000 0.833 177 K HN 0.105 nan 8.250 nan 0.000 0.521 178 I N 0.880 121.417 120.570 -0.055 0.000 2.353 178 I HA -0.147 3.964 4.170 -0.097 0.000 0.248 178 I C 2.400 178.500 176.117 -0.028 0.000 1.119 178 I CA 0.970 62.248 61.300 -0.037 0.000 1.417 178 I CB -0.431 37.549 38.000 -0.033 0.000 1.078 178 I HN 0.242 nan 8.210 nan 0.000 0.421 179 G N 1.233 110.016 108.800 -0.028 0.000 2.553 179 G HA2 -0.294 3.608 3.960 -0.097 0.000 0.218 179 G HA3 -0.294 3.608 3.960 -0.097 0.000 0.218 179 G C 1.192 176.080 174.900 -0.020 0.000 1.195 179 G CA 0.760 45.847 45.100 -0.022 0.000 0.779 179 G HN 0.287 nan 8.290 nan 0.000 0.577 180 K N 1.179 121.565 120.400 -0.024 0.000 3.165 180 K HA 0.447 4.709 4.320 -0.097 0.000 0.270 180 K C 1.223 177.813 176.600 -0.016 0.000 1.111 180 K CA 0.504 56.779 56.287 -0.019 0.000 1.216 180 K CB -0.021 32.466 32.500 -0.021 0.000 1.229 180 K HN 0.503 nan 8.250 nan 0.000 0.435 181 G N 0.199 108.991 108.800 -0.014 0.000 3.127 181 G HA2 -0.318 3.584 3.960 -0.097 0.000 0.280 181 G HA3 -0.318 3.584 3.960 -0.097 0.000 0.280 181 G C -0.768 174.128 174.900 -0.008 0.000 1.491 181 G CA -0.660 44.435 45.100 -0.009 0.000 1.029 181 G HN 0.346 nan 8.290 nan 0.000 0.582 182 Q N 0.781 120.579 119.800 -0.003 0.000 2.436 182 Q HA 0.263 4.545 4.340 -0.097 0.000 0.326 182 Q C 0.197 176.197 176.000 0.000 0.000 1.079 182 Q CA 0.737 56.542 55.803 0.004 0.000 1.049 182 Q CB 1.095 29.841 28.738 0.013 0.000 1.047 182 Q HN 1.236 nan 8.270 nan 0.000 0.386 183 V N 5.489 125.407 119.914 0.006 0.000 2.275 183 V HA 0.286 4.347 4.120 -0.097 0.000 0.272 183 V C -2.222 173.889 176.094 0.028 0.000 1.028 183 V CA -1.974 60.328 62.300 0.003 0.000 0.810 183 V CB 1.019 32.840 31.823 -0.004 0.000 1.043 183 V HN 0.598 nan 8.190 nan 0.000 0.453 184 P HA 0.318 nan 4.420 nan 0.000 0.269 184 P C -2.606 174.770 177.300 0.127 0.000 1.209 184 P CA -0.750 62.425 63.100 0.124 0.000 0.776 184 P CB -0.135 31.706 31.700 0.234 0.000 0.876 185 P HA 0.143 nan 4.420 nan 0.000 0.270 185 P C -0.512 176.896 177.300 0.179 0.000 1.223 185 P CA -0.034 63.143 63.100 0.128 0.000 0.785 185 P CB 0.487 32.254 31.700 0.112 0.000 0.923 186 S N 0.420 116.204 115.700 0.140 0.000 2.671 186 S HA 0.839 5.251 4.470 -0.097 0.000 0.277 186 S C -1.065 173.606 174.600 0.118 0.000 1.165 186 S CA -0.845 57.450 58.200 0.157 0.000 0.822 186 S CB 1.648 64.930 63.200 0.136 0.000 1.150 186 S HN 0.495 nan 8.310 nan 0.000 0.479 187 M N 2.337 122.008 119.600 0.119 0.000 2.371 187 M HA 0.477 4.898 4.480 -0.097 0.000 0.287 187 M C -0.477 175.880 176.300 0.094 0.000 1.149 187 M CA -0.352 55.003 55.300 0.092 0.000 0.929 187 M CB 2.223 34.872 32.600 0.081 0.000 1.683 187 M HN 1.087 nan 8.290 nan 0.000 0.470 188 S N 3.130 118.877 115.700 0.078 0.000 2.558 188 S HA -0.036 4.376 4.470 -0.097 0.000 0.291 188 S C 0.697 175.354 174.600 0.096 0.000 1.306 188 S CA 0.051 58.307 58.200 0.093 0.000 1.056 188 S CB 0.350 63.593 63.200 0.072 0.000 0.836 188 S HN 0.851 nan 8.310 nan 0.000 0.504 189 Y N 2.949 123.276 120.300 0.046 0.000 2.165 189 Y HA -0.164 4.332 4.550 -0.091 0.000 0.286 189 Y C 2.024 177.944 175.900 0.033 0.000 1.155 189 Y CA 2.455 60.581 58.100 0.044 0.000 1.164 189 Y CB -0.530 37.954 38.460 0.040 0.000 0.978 189 Y HN 0.839 nan 8.280 nan 0.000 0.513 190 E N 0.035 120.244 120.200 0.015 0.000 2.085 190 E HA -0.272 4.020 4.350 -0.097 0.000 0.194 190 E C 2.357 178.885 176.600 -0.121 0.000 0.994 190 E CA 1.868 58.239 56.400 -0.047 0.000 0.801 190 E CB -0.507 29.226 29.700 0.055 0.000 0.743 190 E HN 0.653 nan 8.360 nan 0.000 0.453 191 M N 0.368 119.925 119.600 -0.072 0.000 2.159 191 M HA -0.190 4.231 4.480 -0.097 0.000 0.263 191 M C 1.634 177.871 176.300 -0.104 0.000 1.063 191 M CA 1.613 56.877 55.300 -0.059 0.000 1.110 191 M CB 0.085 32.678 32.600 -0.012 0.000 1.374 191 M HN 0.044 nan 8.290 nan 0.000 0.411 192 E N 0.161 120.265 120.200 -0.161 0.000 2.072 192 E HA -0.226 4.066 4.350 -0.097 0.000 0.191 192 E C 1.932 178.380 176.600 -0.253 0.000 0.985 192 E CA 1.332 57.625 56.400 -0.178 0.000 0.801 192 E CB -0.305 29.295 29.700 -0.165 0.000 0.750 192 E HN 0.429 nan 8.360 nan 0.000 0.452 193 L N 1.702 122.665 121.223 -0.433 0.000 2.017 193 L HA -0.198 4.083 4.340 -0.097 0.000 0.208 193 L C 2.243 179.009 176.870 -0.173 0.000 1.073 193 L CA 1.867 56.502 54.840 -0.342 0.000 0.745 193 L CB -0.285 41.523 42.059 -0.418 0.000 0.894 193 L HN 0.062 nan 8.230 nan 0.000 0.432 194 E N -0.820 119.296 120.200 -0.140 0.000 2.110 194 E HA -0.209 4.083 4.350 -0.097 0.000 0.193 194 E C 1.993 178.551 176.600 -0.071 0.000 0.988 194 E CA 0.944 57.295 56.400 -0.082 0.000 0.804 194 E CB -0.130 29.536 29.700 -0.056 0.000 0.745 194 E HN 0.619 nan 8.360 nan 0.000 0.458 195 A N 0.131 122.905 122.820 -0.077 0.000 2.119 195 A HA -0.046 4.216 4.320 -0.097 0.000 0.217 195 A C 2.102 179.642 177.584 -0.074 0.000 1.153 195 A CA 0.725 52.725 52.037 -0.061 0.000 0.692 195 A CB 0.057 19.029 19.000 -0.047 0.000 0.799 195 A HN 0.194 nan 8.150 nan 0.000 0.458 196 V N -0.385 119.474 119.914 -0.092 0.000 2.685 196 V HA -0.113 3.949 4.120 -0.097 0.000 0.244 196 V C 2.211 178.253 176.094 -0.087 0.000 1.054 196 V CA 1.569 63.810 62.300 -0.099 0.000 1.076 196 V CB -0.427 31.328 31.823 -0.113 0.000 0.725 196 V HN 0.469 nan 8.190 nan 0.000 0.467 197 K N 0.199 120.554 120.400 -0.076 0.000 2.103 197 K HA -0.145 4.117 4.320 -0.097 0.000 0.207 197 K C 2.115 178.682 176.600 -0.055 0.000 1.048 197 K CA 1.382 57.632 56.287 -0.062 0.000 0.930 197 K CB -0.425 32.043 32.500 -0.053 0.000 0.716 197 K HN 0.312 nan 8.250 nan 0.000 0.444 198 V N 1.479 121.361 119.914 -0.053 0.000 2.255 198 V HA -0.197 3.864 4.120 -0.097 0.000 0.247 198 V C -1.005 175.059 176.094 -0.049 0.000 1.051 198 V CA 1.881 64.154 62.300 -0.045 0.000 1.018 198 V CB -1.137 30.661 31.823 -0.040 0.000 0.641 198 V HN 0.194 nan 8.190 nan 0.000 0.445 199 P HA -0.172 nan 4.420 nan 0.000 0.216 199 P C 1.793 179.058 177.300 -0.057 0.000 1.153 199 P CA 1.574 64.638 63.100 -0.060 0.000 0.858 199 P CB -0.119 31.537 31.700 -0.075 0.000 0.789 200 I N -0.195 120.338 120.570 -0.061 0.000 2.127 200 I HA -0.224 3.888 4.170 -0.097 0.000 0.241 200 I C 2.109 178.201 176.117 -0.041 0.000 1.075 200 I CA 1.802 63.070 61.300 -0.054 0.000 1.334 200 I CB -1.749 36.219 38.000 -0.053 0.000 1.040 200 I HN 0.129 nan 8.210 nan 0.000 0.405 201 E N 0.681 120.858 120.200 -0.038 0.000 2.058 201 E HA -0.160 4.132 4.350 -0.097 0.000 0.194 201 E C 2.393 178.976 176.600 -0.028 0.000 0.997 201 E CA 1.311 57.692 56.400 -0.031 0.000 0.801 201 E CB -0.090 29.593 29.700 -0.029 0.000 0.746 201 E HN 0.276 nan 8.360 nan 0.000 0.450 202 V N 1.165 121.060 119.914 -0.031 0.000 2.358 202 V HA -0.233 3.829 4.120 -0.097 0.000 0.246 202 V C 2.274 178.352 176.094 -0.026 0.000 1.047 202 V CA 1.701 63.984 62.300 -0.029 0.000 1.035 202 V CB -0.685 31.118 31.823 -0.033 0.000 0.658 202 V HN 0.323 nan 8.190 nan 0.000 0.452 203 A N 0.026 122.828 122.820 -0.030 0.000 1.883 203 A HA -0.181 4.080 4.320 -0.097 0.000 0.217 203 A C 2.223 179.795 177.584 -0.021 0.000 1.186 203 A CA 1.904 53.925 52.037 -0.026 0.000 0.624 203 A CB -0.624 18.356 19.000 -0.033 0.000 0.822 203 A HN 0.488 nan 8.150 nan 0.000 0.444 204 L N -0.865 120.345 121.223 -0.021 0.000 2.042 204 L HA -0.241 4.040 4.340 -0.097 0.000 0.210 204 L C 2.689 179.551 176.870 -0.014 0.000 1.076 204 L CA 1.978 56.809 54.840 -0.016 0.000 0.749 204 L CB -0.490 41.559 42.059 -0.017 0.000 0.893 204 L HN 0.607 nan 8.230 nan 0.000 0.432 205 E N -0.142 120.049 120.200 -0.016 0.000 2.106 205 E HA -0.213 4.079 4.350 -0.097 0.000 0.192 205 E C 1.942 178.535 176.600 -0.012 0.000 0.984 205 E CA 0.923 57.315 56.400 -0.014 0.000 0.806 205 E CB 0.231 29.922 29.700 -0.015 0.000 0.750 205 E HN 0.361 nan 8.360 nan 0.000 0.458 206 E N 0.182 120.374 120.200 -0.013 0.000 2.285 206 E HA 0.018 4.310 4.350 -0.097 0.000 0.194 206 E C 0.478 177.073 176.600 -0.009 0.000 0.997 206 E CA 0.229 56.623 56.400 -0.011 0.000 0.845 206 E CB 0.076 29.768 29.700 -0.013 0.000 0.782 206 E HN 0.326 nan 8.360 nan 0.000 0.491 207 L N 1.267 122.485 121.223 -0.008 0.000 2.371 207 L HA 0.133 4.415 4.340 -0.097 0.000 0.272 207 L C 0.740 177.606 176.870 -0.005 0.000 1.124 207 L CA -0.249 54.588 54.840 -0.006 0.000 0.816 207 L CB 0.401 42.457 42.059 -0.005 0.000 1.129 207 L HN 0.072 nan 8.230 nan 0.000 0.448 208 L N 0.000 121.221 121.223 -0.004 0.000 2.949 208 L HA 0.000 4.282 4.340 -0.097 0.000 0.249 208 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 208 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502