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 1iof_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LCNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMCYE MELEAVKVAI 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 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 1.423 121.869 120.400 0.076 0.000 2.207 2 K HA 0.863 5.186 4.320 0.006 0.000 0.255 2 K C -0.996 175.675 176.600 0.118 0.000 0.941 2 K CA -0.817 55.579 56.287 0.182 0.000 0.825 2 K CB 2.929 35.495 32.500 0.110 0.000 1.119 2 K HN 0.415 nan 8.250 nan 0.000 0.430 3 V N 3.857 123.884 119.914 0.189 0.000 2.487 3 V HA 0.339 4.462 4.120 0.006 0.000 0.298 3 V C -0.620 175.556 176.094 0.136 0.000 1.028 3 V CA -0.902 61.452 62.300 0.091 0.000 0.860 3 V CB 1.623 33.472 31.823 0.043 0.000 0.991 3 V HN 0.636 nan 8.190 nan 0.000 0.427 4 L N 5.318 126.545 121.223 0.007 0.000 2.309 4 L HA 0.699 5.043 4.340 0.006 0.000 0.282 4 L C -0.984 175.810 176.870 -0.127 0.000 1.036 4 L CA -0.475 54.350 54.840 -0.024 0.000 0.806 4 L CB 1.926 43.914 42.059 -0.119 0.000 1.220 4 L HN 0.416 nan 8.230 nan 0.000 0.429 5 V N 3.095 122.944 119.914 -0.109 0.000 2.444 5 V HA 0.435 4.558 4.120 0.006 0.000 0.294 5 V C 0.158 176.144 176.094 -0.180 0.000 1.022 5 V CA -0.426 61.766 62.300 -0.180 0.000 0.850 5 V CB 2.231 33.983 31.823 -0.117 0.000 0.992 5 V HN 0.922 nan 8.190 nan 0.000 0.426 6 T N 1.912 116.317 114.554 -0.248 0.000 2.949 6 T HA 0.942 5.295 4.350 0.006 0.000 0.287 6 T C 0.048 174.615 174.700 -0.222 0.000 1.034 6 T CA -0.358 61.626 62.100 -0.193 0.000 1.018 6 T CB 2.206 70.991 68.868 -0.139 0.000 1.135 6 T HN 0.972 nan 8.240 nan 0.000 0.532 7 G N -0.389 108.266 108.800 -0.241 0.000 2.727 7 G HA2 0.680 4.643 3.960 0.006 0.000 0.289 7 G HA3 0.680 4.643 3.960 0.006 0.000 0.289 7 G C -1.946 172.785 174.900 -0.282 0.000 1.418 7 G CA -1.012 43.980 45.100 -0.180 0.000 0.818 7 G HN 0.591 nan 8.290 nan 0.000 0.486 8 F N -0.152 119.801 119.950 0.004 0.000 2.598 8 F HA 0.489 5.019 4.527 0.005 0.000 0.327 8 F C 0.828 176.581 175.800 -0.079 0.000 1.057 8 F CA -0.724 57.276 58.000 0.001 0.000 0.957 8 F CB 1.903 40.936 39.000 0.055 0.000 1.278 8 F HN 0.418 nan 8.300 nan 0.000 0.484 9 E N 1.273 121.583 120.200 0.184 0.000 2.435 9 E HA 0.115 4.468 4.350 0.006 0.000 0.254 9 E C -2.387 174.197 176.600 -0.027 0.000 1.289 9 E CA -1.544 54.900 56.400 0.072 0.000 0.983 9 E CB -0.142 29.616 29.700 0.097 0.000 1.010 9 E HN 0.167 nan 8.360 nan 0.000 0.509 10 P HA -0.038 nan 4.420 nan 0.000 0.264 10 P C -0.923 176.402 177.300 0.043 0.000 1.229 10 P CA 0.447 63.519 63.100 -0.048 0.000 0.780 10 P CB -0.047 31.660 31.700 0.011 0.000 0.808 11 F N 1.743 121.745 119.950 0.086 0.000 2.480 11 F HA 0.301 4.831 4.527 0.005 0.000 0.319 11 F C 1.895 177.738 175.800 0.072 0.000 1.230 11 F CA -0.441 57.602 58.000 0.073 0.000 1.285 11 F CB -0.615 38.436 39.000 0.085 0.000 1.208 11 F HN 0.224 nan 8.300 nan 0.000 0.579 12 G N 0.080 109.054 108.800 0.289 0.000 2.225 12 G HA2 0.372 4.335 3.960 0.006 0.000 0.245 12 G HA3 0.372 4.335 3.960 0.006 0.000 0.245 12 G C 0.801 175.789 174.900 0.146 0.000 1.249 12 G CA 0.219 45.419 45.100 0.166 0.000 0.919 12 G HN 1.290 nan 8.290 nan 0.000 0.486 13 G N 2.036 110.903 108.800 0.111 0.000 3.047 13 G HA2 -0.230 3.734 3.960 0.006 0.000 0.203 13 G HA3 -0.230 3.734 3.960 0.006 0.000 0.203 13 G C 0.366 175.325 174.900 0.098 0.000 1.444 13 G CA 0.088 45.246 45.100 0.096 0.000 1.020 13 G HN 0.774 nan 8.290 nan 0.000 0.563 14 E N 1.040 121.319 120.200 0.132 0.000 2.398 14 E HA 0.415 4.768 4.350 0.006 0.000 0.263 14 E C 0.839 177.484 176.600 0.075 0.000 1.046 14 E CA 0.077 56.549 56.400 0.120 0.000 0.908 14 E CB 1.468 31.262 29.700 0.156 0.000 0.963 14 E HN 0.370 nan 8.360 nan 0.000 0.431 15 K N 1.059 121.492 120.400 0.055 0.000 2.354 15 K HA 0.252 4.575 4.320 0.006 0.000 0.194 15 K C 0.466 177.080 176.600 0.024 0.000 1.045 15 K CA 0.056 56.363 56.287 0.034 0.000 1.026 15 K CB 0.346 32.859 32.500 0.023 0.000 0.866 15 K HN 0.589 nan 8.250 nan 0.000 0.530 16 I N -0.943 119.645 120.570 0.029 0.000 2.769 16 I HA 0.458 4.631 4.170 0.006 0.000 0.298 16 I C -1.894 174.231 176.117 0.014 0.000 1.128 16 I CA -0.881 60.430 61.300 0.018 0.000 1.031 16 I CB 2.005 40.017 38.000 0.019 0.000 1.235 16 I HN -0.179 nan 8.210 nan 0.000 0.423 17 N N 7.812 126.502 118.700 -0.017 0.000 2.531 17 N HA 0.432 5.175 4.740 0.006 0.000 0.268 17 N C -2.164 173.358 175.510 0.019 0.000 1.023 17 N CA -2.192 50.821 53.050 -0.060 0.000 0.896 17 N CB 2.322 40.702 38.487 -0.178 0.000 1.233 17 N HN 0.448 nan 8.380 nan 0.000 0.512 18 P HA -0.106 nan 4.420 nan 0.000 0.223 18 P C 0.983 178.391 177.300 0.181 0.000 1.144 18 P CA 1.176 64.387 63.100 0.186 0.000 0.783 18 P CB 0.132 31.985 31.700 0.255 0.000 0.771 19 T N -3.163 111.448 114.554 0.095 0.000 3.014 19 T HA -0.061 4.292 4.350 0.006 0.000 0.263 19 T C 1.881 176.611 174.700 0.050 0.000 1.078 19 T CA 0.596 62.738 62.100 0.071 0.000 1.135 19 T CB -0.642 68.276 68.868 0.084 0.000 0.895 19 T HN 0.169 nan 8.240 nan 0.000 0.480 20 E N 1.246 121.472 120.200 0.043 0.000 2.085 20 E HA -0.190 4.163 4.350 0.006 0.000 0.194 20 E C 2.439 179.064 176.600 0.043 0.000 0.994 20 E CA 0.942 57.357 56.400 0.025 0.000 0.801 20 E CB -0.033 29.675 29.700 0.014 0.000 0.743 20 E HN 0.522 nan 8.360 nan 0.000 0.453 21 R N 0.008 120.559 120.500 0.085 0.000 2.073 21 R HA -0.000 4.343 4.340 0.006 0.000 0.229 21 R C 2.505 178.923 176.300 0.197 0.000 1.120 21 R CA 1.263 57.425 56.100 0.104 0.000 0.967 21 R CB -0.186 30.132 30.300 0.030 0.000 0.862 21 R HN 0.272 nan 8.270 nan 0.000 0.436 22 I N 0.625 121.326 120.570 0.220 0.000 2.286 22 I HA -0.274 3.900 4.170 0.006 0.000 0.248 22 I C 2.512 178.650 176.117 0.035 0.000 1.115 22 I CA 1.218 62.582 61.300 0.107 0.000 1.392 22 I CB -0.393 37.607 38.000 0.001 0.000 1.065 22 I HN 0.221 nan 8.210 nan 0.000 0.418 23 A N 0.946 123.773 122.820 0.011 0.000 1.877 23 A HA -0.212 4.111 4.320 0.006 0.000 0.216 23 A C 2.317 179.897 177.584 -0.007 0.000 1.186 23 A CA 1.590 53.615 52.037 -0.020 0.000 0.620 23 A CB -0.417 18.559 19.000 -0.039 0.000 0.822 23 A HN 0.305 nan 8.150 nan 0.000 0.443 24 K N -0.505 119.900 120.400 0.008 0.000 2.148 24 K HA -0.119 4.204 4.320 0.006 0.000 0.204 24 K C 1.154 177.757 176.600 0.006 0.000 1.050 24 K CA 1.398 57.687 56.287 0.004 0.000 0.942 24 K CB -0.163 32.340 32.500 0.005 0.000 0.724 24 K HN 0.358 nan 8.250 nan 0.000 0.446 25 D N 0.466 120.885 120.400 0.032 0.000 2.277 25 D HA -0.033 4.610 4.640 0.006 0.000 0.208 25 D C 1.409 177.710 176.300 0.002 0.000 0.962 25 D CA 0.791 54.811 54.000 0.034 0.000 0.865 25 D CB 0.207 41.067 40.800 0.100 0.000 0.939 25 D HN 0.127 nan 8.370 nan 0.000 0.510 26 L N 0.027 121.241 121.223 -0.015 0.000 2.585 26 L HA 0.111 4.455 4.340 0.006 0.000 0.226 26 L C 0.445 177.273 176.870 -0.071 0.000 1.113 26 L CA -0.212 54.602 54.840 -0.043 0.000 0.876 26 L CB 0.299 42.330 42.059 -0.047 0.000 1.072 26 L HN -0.185 nan 8.230 nan 0.000 0.468 27 D N 0.655 121.017 120.400 -0.063 0.000 2.401 27 D HA 0.261 4.904 4.640 0.006 0.000 0.254 27 D C 1.199 177.417 176.300 -0.137 0.000 1.192 27 D CA 1.302 55.246 54.000 -0.094 0.000 0.885 27 D CB 0.946 41.714 40.800 -0.053 0.000 1.147 27 D HN 0.272 nan 8.370 nan 0.000 0.478 28 G N 3.042 111.696 108.800 -0.244 0.000 2.176 28 G HA2 -0.261 3.702 3.960 0.006 0.000 0.253 28 G HA3 -0.261 3.702 3.960 0.006 0.000 0.253 28 G C 0.714 175.497 174.900 -0.195 0.000 0.979 28 G CA 0.376 45.327 45.100 -0.249 0.000 0.641 28 G HN 0.754 nan 8.290 nan 0.000 0.530 29 I N -2.210 118.264 120.570 -0.160 0.000 3.156 29 I HA 0.821 4.994 4.170 0.006 0.000 0.306 29 I C 0.121 176.162 176.117 -0.127 0.000 1.048 29 I CA -0.884 60.346 61.300 -0.116 0.000 1.207 29 I CB 0.886 38.838 38.000 -0.081 0.000 1.456 29 I HN -0.047 nan 8.210 nan 0.000 0.616 30 K N 3.142 123.488 120.400 -0.090 0.000 2.443 30 K HA 0.616 4.939 4.320 0.006 0.000 0.252 30 K C -1.421 175.146 176.600 -0.055 0.000 0.933 30 K CA -0.523 55.718 56.287 -0.078 0.000 0.792 30 K CB 2.449 34.909 32.500 -0.067 0.000 1.185 30 K HN 0.537 nan 8.250 nan 0.000 0.425 31 I N 2.761 123.303 120.570 -0.046 0.000 2.411 31 I HA 0.256 4.429 4.170 0.006 0.000 0.284 31 I C 0.848 176.948 176.117 -0.028 0.000 1.012 31 I CA -0.073 61.206 61.300 -0.035 0.000 1.119 31 I CB 1.324 39.302 38.000 -0.035 0.000 1.261 31 I HN 0.999 nan 8.210 nan 0.000 0.448 32 G N 6.366 115.151 108.800 -0.024 0.000 2.574 32 G HA2 -0.353 3.611 3.960 0.006 0.000 0.301 32 G HA3 -0.353 3.611 3.960 0.006 0.000 0.301 32 G C 0.083 174.971 174.900 -0.020 0.000 1.166 32 G CA 0.776 45.865 45.100 -0.019 0.000 0.971 32 G HN 0.832 nan 8.290 nan 0.000 0.542 33 D N 0.707 121.097 120.400 -0.016 0.000 2.593 33 D HA 0.624 5.268 4.640 0.006 0.000 0.241 33 D C 0.427 176.720 176.300 -0.012 0.000 1.257 33 D CA 0.662 54.653 54.000 -0.015 0.000 0.828 33 D CB 0.687 41.481 40.800 -0.011 0.000 1.049 33 D HN 0.889 nan 8.370 nan 0.000 0.490 34 A N 0.572 123.383 122.820 -0.015 0.000 2.304 34 A HA 0.459 4.783 4.320 0.006 0.000 0.323 34 A C -0.067 177.503 177.584 -0.022 0.000 1.195 34 A CA -0.756 51.279 52.037 -0.003 0.000 0.826 34 A CB 1.111 20.111 19.000 -0.001 0.000 1.184 34 A HN 0.071 nan 8.150 nan 0.000 0.496 35 Q N 1.223 121.018 119.800 -0.008 0.000 2.288 35 Q HA 0.439 4.782 4.340 0.006 0.000 0.254 35 Q C -0.808 175.118 176.000 -0.124 0.000 0.932 35 Q CA 0.070 55.809 55.803 -0.107 0.000 0.902 35 Q CB 1.459 30.134 28.738 -0.106 0.000 1.203 35 Q HN 0.505 nan 8.270 nan 0.000 0.415 36 V N 4.775 124.526 119.914 -0.272 0.000 2.513 36 V HA 0.491 4.614 4.120 0.006 0.000 0.299 36 V C -0.606 175.247 176.094 -0.402 0.000 1.035 36 V CA -0.528 61.674 62.300 -0.162 0.000 0.889 36 V CB 1.208 32.966 31.823 -0.109 0.000 0.988 36 V HN 0.554 nan 8.190 nan 0.000 0.440 37 F N 1.526 121.439 119.950 -0.061 0.000 2.538 37 F HA 0.862 5.392 4.527 0.005 0.000 0.325 37 F C 0.682 176.439 175.800 -0.071 0.000 1.066 37 F CA -0.897 57.069 58.000 -0.058 0.000 0.946 37 F CB 2.236 41.201 39.000 -0.057 0.000 1.199 37 F HN 0.566 nan 8.300 nan 0.000 0.473 38 G N 2.035 110.888 108.800 0.088 0.000 2.707 38 G HA2 0.702 4.665 3.960 0.006 0.000 0.299 38 G HA3 0.702 4.665 3.960 0.006 0.000 0.299 38 G C -1.349 173.560 174.900 0.016 0.000 1.442 38 G CA -0.761 44.349 45.100 0.016 0.000 1.009 38 G HN 0.349 nan 8.290 nan 0.000 0.515 39 R N 0.847 121.336 120.500 -0.019 0.000 2.808 39 R HA 0.643 4.986 4.340 0.006 0.000 0.272 39 R C -1.321 174.939 176.300 -0.067 0.000 0.995 39 R CA -0.872 55.213 56.100 -0.026 0.000 0.917 39 R CB 2.334 32.622 30.300 -0.021 0.000 1.217 39 R HN 0.340 nan 8.270 nan 0.000 0.471 40 V N 3.569 123.448 119.914 -0.059 0.000 2.378 40 V HA 0.403 4.526 4.120 0.006 0.000 0.288 40 V C 0.220 176.264 176.094 -0.084 0.000 1.016 40 V CA -0.731 61.522 62.300 -0.079 0.000 0.840 40 V CB 1.617 33.422 31.823 -0.030 0.000 0.994 40 V HN 0.457 nan 8.190 nan 0.000 0.431 41 L N 7.893 129.007 121.223 -0.181 0.000 2.375 41 L HA 0.454 4.797 4.340 0.006 0.000 0.271 41 L C -1.933 174.976 176.870 0.065 0.000 1.107 41 L CA -1.647 53.119 54.840 -0.123 0.000 0.806 41 L CB 1.359 43.207 42.059 -0.352 0.000 1.146 41 L HN 0.406 nan 8.230 nan 0.000 0.447 42 P HA 0.025 nan 4.420 nan 0.000 0.274 42 P C -0.466 176.981 177.300 0.245 0.000 1.237 42 P CA -0.256 62.938 63.100 0.156 0.000 0.793 42 P CB 1.205 32.964 31.700 0.098 0.000 0.977 43 V N 2.656 122.677 119.914 0.178 0.000 2.169 43 V HA 0.142 4.265 4.120 0.006 0.000 0.271 43 V C 0.222 176.234 176.094 -0.136 0.000 1.372 43 V CA -0.103 62.231 62.300 0.057 0.000 1.348 43 V CB 0.218 32.132 31.823 0.151 0.000 1.379 43 V HN 0.258 nan 8.190 nan 0.000 0.491 44 V N 2.549 122.385 119.914 -0.130 0.000 2.524 44 V HA 0.463 4.586 4.120 0.006 0.000 0.297 44 V C -0.270 175.738 176.094 -0.142 0.000 1.035 44 V CA -0.794 61.426 62.300 -0.132 0.000 0.867 44 V CB 1.840 33.666 31.823 0.005 0.000 1.004 44 V HN 0.478 nan 8.190 nan 0.000 0.426 45 F N 3.601 123.429 119.950 -0.202 0.000 2.563 45 F HA 0.506 5.036 4.527 0.005 0.000 0.363 45 F C 1.566 177.335 175.800 -0.051 0.000 1.123 45 F CA 1.973 59.761 58.000 -0.353 0.000 1.307 45 F CB 0.639 39.308 39.000 -0.553 0.000 1.115 45 F HN 0.809 nan 8.300 nan 0.000 0.592 46 G N 2.007 111.017 108.800 0.350 0.000 4.686 46 G HA2 -0.399 3.564 3.960 0.006 0.000 0.235 46 G HA3 -0.399 3.564 3.960 0.006 0.000 0.235 46 G C 1.169 176.195 174.900 0.210 0.000 1.589 46 G CA 0.271 45.526 45.100 0.259 0.000 1.172 46 G HN 0.628 nan 8.290 nan 0.000 0.660 47 K N 1.401 121.893 120.400 0.153 0.000 2.063 47 K HA 0.236 4.559 4.320 0.006 0.000 0.208 47 K C 2.883 179.567 176.600 0.141 0.000 1.048 47 K CA 2.603 58.962 56.287 0.120 0.000 0.928 47 K CB -0.584 31.970 32.500 0.090 0.000 0.713 47 K HN 0.905 nan 8.250 nan 0.000 0.442 48 A N 0.729 123.662 122.820 0.188 0.000 2.019 48 A HA -0.200 4.124 4.320 0.006 0.000 0.219 48 A C 2.014 179.720 177.584 0.203 0.000 1.164 48 A CA 1.821 53.988 52.037 0.216 0.000 0.644 48 A CB -0.442 18.750 19.000 0.320 0.000 0.805 48 A HN 0.388 nan 8.150 nan 0.000 0.449 49 K N -0.305 120.244 120.400 0.248 0.000 2.062 49 K HA -0.124 4.199 4.320 0.006 0.000 0.205 49 K C 2.065 178.709 176.600 0.073 0.000 1.051 49 K CA 1.299 57.653 56.287 0.111 0.000 0.941 49 K CB -0.174 32.406 32.500 0.133 0.000 0.719 49 K HN 0.589 nan 8.250 nan 0.000 0.440 50 E N 0.145 120.402 120.200 0.095 0.000 2.023 50 E HA -0.194 4.159 4.350 0.006 0.000 0.196 50 E C 1.854 178.483 176.600 0.048 0.000 1.003 50 E CA 1.797 58.238 56.400 0.069 0.000 0.809 50 E CB 0.046 29.791 29.700 0.075 0.000 0.755 50 E HN 0.132 nan 8.360 nan 0.000 0.449 51 V N 1.982 121.926 119.914 0.050 0.000 2.332 51 V HA -0.273 3.850 4.120 0.006 0.000 0.248 51 V C 2.500 178.598 176.094 0.007 0.000 1.055 51 V CA 1.563 63.881 62.300 0.029 0.000 1.038 51 V CB -0.543 31.301 31.823 0.034 0.000 0.651 51 V HN 0.431 nan 8.190 nan 0.000 0.450 52 L N -0.301 120.925 121.223 0.005 0.000 2.046 52 L HA -0.210 4.133 4.340 0.006 0.000 0.208 52 L C 2.548 179.385 176.870 -0.056 0.000 1.077 52 L CA 2.090 56.913 54.840 -0.029 0.000 0.747 52 L CB -0.228 41.804 42.059 -0.045 0.000 0.896 52 L HN 0.403 nan 8.230 nan 0.000 0.432 53 E N -0.169 120.013 120.200 -0.029 0.000 2.072 53 E HA -0.208 4.145 4.350 0.006 0.000 0.190 53 E C 2.150 178.749 176.600 -0.001 0.000 0.982 53 E CA 1.147 57.536 56.400 -0.020 0.000 0.803 53 E CB 0.147 29.873 29.700 0.043 0.000 0.755 53 E HN 0.373 nan 8.360 nan 0.000 0.453 54 K N -0.285 120.121 120.400 0.010 0.000 2.020 54 K HA -0.157 4.167 4.320 0.006 0.000 0.212 54 K C 2.225 178.815 176.600 -0.016 0.000 1.050 54 K CA 1.856 58.148 56.287 0.008 0.000 0.929 54 K CB -0.338 32.167 32.500 0.009 0.000 0.714 54 K HN 0.098 nan 8.250 nan 0.000 0.443 55 T N 1.942 116.476 114.554 -0.034 0.000 2.788 55 T HA -0.096 4.257 4.350 0.006 0.000 0.268 55 T C 1.854 176.505 174.700 -0.083 0.000 1.044 55 T CA 0.993 63.057 62.100 -0.059 0.000 1.139 55 T CB -0.138 68.697 68.868 -0.054 0.000 0.867 55 T HN 0.118 nan 8.240 nan 0.000 0.454 56 L N 0.302 121.468 121.223 -0.095 0.000 2.093 56 L HA -0.061 4.283 4.340 0.006 0.000 0.208 56 L C 2.799 179.720 176.870 0.084 0.000 1.085 56 L CA 1.167 55.942 54.840 -0.108 0.000 0.755 56 L CB -0.357 41.447 42.059 -0.425 0.000 0.904 56 L HN 0.175 nan 8.230 nan 0.000 0.435 57 E N 0.184 120.438 120.200 0.090 0.000 2.047 57 E HA -0.246 4.107 4.350 0.006 0.000 0.191 57 E C 2.018 178.633 176.600 0.024 0.000 0.987 57 E CA 1.241 57.737 56.400 0.160 0.000 0.799 57 E CB -0.003 29.770 29.700 0.122 0.000 0.752 57 E HN 0.341 nan 8.360 nan 0.000 0.449 58 E N -0.145 120.039 120.200 -0.027 0.000 2.051 58 E HA -0.174 4.179 4.350 0.006 0.000 0.192 58 E C 1.903 178.409 176.600 -0.156 0.000 0.991 58 E CA 1.293 57.647 56.400 -0.076 0.000 0.799 58 E CB -0.081 29.580 29.700 -0.065 0.000 0.748 58 E HN 0.304 nan 8.360 nan 0.000 0.449 59 I N 0.260 120.695 120.570 -0.225 0.000 3.035 59 I HA -0.053 4.120 4.170 0.006 0.000 0.271 59 I C 0.303 176.226 176.117 -0.324 0.000 1.190 59 I CA 0.145 61.205 61.300 -0.401 0.000 1.472 59 I CB 0.104 37.723 38.000 -0.635 0.000 1.116 59 I HN -0.043 nan 8.210 nan 0.000 0.443 60 K N 0.901 121.165 120.400 -0.227 0.000 3.730 60 K HA -0.168 4.156 4.320 0.006 0.000 0.276 60 K C -2.346 174.137 176.600 -0.195 0.000 0.904 60 K CA -0.268 55.826 56.287 -0.322 0.000 0.741 60 K CB -1.555 30.551 32.500 -0.656 0.000 1.542 60 K HN 0.249 nan 8.250 nan 0.000 0.446 61 P HA 0.058 nan 4.420 nan 0.000 0.272 61 P C -0.066 177.244 177.300 0.016 0.000 1.223 61 P CA -0.132 62.930 63.100 -0.065 0.000 0.784 61 P CB 0.646 32.301 31.700 -0.074 0.000 0.923 62 D N 0.375 120.777 120.400 0.004 0.000 2.213 62 D HA 0.085 4.728 4.640 0.006 0.000 0.205 62 D C 0.332 176.642 176.300 0.018 0.000 0.961 62 D CA 1.103 55.115 54.000 0.021 0.000 0.853 62 D CB 0.029 40.834 40.800 0.009 0.000 0.967 62 D HN 0.294 nan 8.370 nan 0.000 0.496 63 I N 0.443 121.012 120.570 -0.002 0.000 2.499 63 I HA 0.511 4.684 4.170 0.006 0.000 0.288 63 I C -1.110 174.973 176.117 -0.055 0.000 1.048 63 I CA -0.978 60.310 61.300 -0.021 0.000 1.062 63 I CB 2.201 40.188 38.000 -0.022 0.000 1.238 63 I HN -0.161 nan 8.210 nan 0.000 0.426 64 A N 7.617 130.386 122.820 -0.085 0.000 2.342 64 A HA 0.893 5.217 4.320 0.006 0.000 0.323 64 A C -0.853 176.552 177.584 -0.299 0.000 1.125 64 A CA -0.461 51.449 52.037 -0.211 0.000 0.785 64 A CB 1.116 20.015 19.000 -0.167 0.000 1.221 64 A HN 0.672 nan 8.150 nan 0.000 0.463 65 I N 3.468 123.764 120.570 -0.455 0.000 2.468 65 I HA 0.287 4.460 4.170 0.006 0.000 0.285 65 I C -0.835 174.941 176.117 -0.568 0.000 1.039 65 I CA -0.430 60.651 61.300 -0.365 0.000 1.074 65 I CB 1.557 39.426 38.000 -0.218 0.000 1.228 65 I HN 0.674 nan 8.210 nan 0.000 0.436 66 H N 5.450 124.315 119.070 -0.342 0.000 2.463 66 H HA 0.621 5.180 4.556 0.005 0.000 0.332 66 H C -0.753 173.953 175.328 -1.037 0.000 1.127 66 H CA -0.593 55.118 56.048 -0.561 0.000 1.238 66 H CB 2.742 32.266 29.762 -0.397 0.000 1.478 66 H HN 0.185 nan 8.280 nan 0.000 0.499 67 V N 1.470 120.977 119.914 -0.678 0.000 2.789 67 V HA 0.673 4.796 4.120 0.006 0.000 0.311 67 V C 0.358 176.358 176.094 -0.156 0.000 1.073 67 V CA -0.764 61.236 62.300 -0.499 0.000 0.921 67 V CB 2.175 33.868 31.823 -0.216 0.000 1.009 67 V HN 0.983 nan 8.190 nan 0.000 0.426 68 G N 2.046 110.917 108.800 0.118 0.000 2.690 68 G HA2 0.609 4.573 3.960 0.006 0.000 0.291 68 G HA3 0.609 4.573 3.960 0.006 0.000 0.291 68 G C -1.787 173.443 174.900 0.550 0.000 1.403 68 G CA -0.771 44.666 45.100 0.562 0.000 0.864 68 G HN 0.653 nan 8.290 nan 0.000 0.480 69 L N 1.173 122.711 121.223 0.526 0.000 2.313 69 L HA 0.588 4.931 4.340 0.006 0.000 0.282 69 L C 0.374 177.488 176.870 0.407 0.000 1.092 69 L CA -0.600 54.446 54.840 0.344 0.000 0.831 69 L CB 1.176 43.332 42.059 0.162 0.000 1.159 69 L HN 0.617 nan 8.230 nan 0.000 0.442 70 A N 7.276 130.185 122.820 0.149 0.000 2.644 70 A HA 0.533 4.857 4.320 0.006 0.000 0.343 70 A C -2.392 175.069 177.584 -0.204 0.000 1.324 70 A CA -1.516 50.455 52.037 -0.110 0.000 0.846 70 A CB 0.075 18.916 19.000 -0.264 0.000 1.128 70 A HN 0.502 nan 8.150 nan 0.000 0.484 71 P HA 0.147 nan 4.420 nan 0.000 0.257 71 P C 1.191 178.330 177.300 -0.267 0.000 1.162 71 P CA 2.271 64.976 63.100 -0.658 0.000 0.762 71 P CB 0.474 31.941 31.700 -0.389 0.000 0.753 72 G N 2.112 110.834 108.800 -0.130 0.000 2.175 72 G HA2 -0.261 3.702 3.960 0.006 0.000 0.244 72 G HA3 -0.261 3.702 3.960 0.006 0.000 0.244 72 G C 0.349 175.278 174.900 0.047 0.000 0.982 72 G CA -0.381 44.758 45.100 0.065 0.000 0.641 72 G HN 0.559 nan 8.290 nan 0.000 0.527 73 R N 0.478 120.991 120.500 0.021 0.000 2.500 73 R HA 0.574 4.918 4.340 0.006 0.000 0.275 73 R C 1.725 178.096 176.300 0.119 0.000 1.051 73 R CA 0.495 56.648 56.100 0.087 0.000 1.088 73 R CB 0.834 31.186 30.300 0.086 0.000 1.063 73 R HN 0.341 nan 8.270 nan 0.000 0.511 74 S N 0.006 115.794 115.700 0.146 0.000 2.539 74 S HA 0.416 4.890 4.470 0.006 0.000 0.221 74 S C 0.230 174.922 174.600 0.154 0.000 0.987 74 S CA -0.040 58.237 58.200 0.129 0.000 0.929 74 S CB 0.767 64.019 63.200 0.087 0.000 0.832 74 S HN 0.579 nan 8.310 nan 0.000 0.492 75 A N 0.875 123.832 122.820 0.227 0.000 2.567 75 A HA 0.701 5.025 4.320 0.006 0.000 0.289 75 A C -1.028 176.659 177.584 0.171 0.000 1.177 75 A CA -0.839 51.330 52.037 0.220 0.000 0.694 75 A CB 0.423 19.608 19.000 0.308 0.000 1.292 75 A HN 0.192 nan 8.150 nan 0.000 0.425 76 I N 2.212 122.847 120.570 0.108 0.000 2.556 76 I HA 0.292 4.465 4.170 0.006 0.000 0.284 76 I C 0.541 176.583 176.117 -0.125 0.000 1.114 76 I CA 0.536 61.854 61.300 0.029 0.000 1.418 76 I CB 0.545 38.564 38.000 0.031 0.000 1.394 76 I HN 0.654 nan 8.210 nan 0.000 0.552 77 S N 6.790 122.380 115.700 -0.184 0.000 2.502 77 S HA 0.711 5.185 4.470 0.006 0.000 0.304 77 S C -0.583 173.941 174.600 -0.127 0.000 1.097 77 S CA -0.829 57.101 58.200 -0.451 0.000 1.045 77 S CB 1.699 64.555 63.200 -0.573 0.000 1.019 77 S HN 0.352 nan 8.310 nan 0.000 0.481 78 I N 2.802 123.293 120.570 -0.133 0.000 2.304 78 I HA 0.273 4.447 4.170 0.006 0.000 0.291 78 I C 0.129 176.272 176.117 0.043 0.000 1.018 78 I CA -0.451 60.845 61.300 -0.007 0.000 1.260 78 I CB 0.913 38.901 38.000 -0.019 0.000 1.390 78 I HN 0.551 nan 8.210 nan 0.000 0.475 79 E N 6.122 126.401 120.200 0.132 0.000 2.324 79 E HA 0.079 4.433 4.350 0.006 0.000 0.271 79 E C 0.761 177.456 176.600 0.158 0.000 1.028 79 E CA 0.013 56.510 56.400 0.162 0.000 0.890 79 E CB 1.262 31.090 29.700 0.214 0.000 1.004 79 E HN 0.482 nan 8.360 nan 0.000 0.431 80 R N 2.725 123.323 120.500 0.164 0.000 2.140 80 R HA 0.123 4.467 4.340 0.006 0.000 0.213 80 R C 0.232 176.720 176.300 0.313 0.000 1.059 80 R CA 0.701 56.925 56.100 0.206 0.000 1.000 80 R CB 0.429 30.844 30.300 0.192 0.000 0.910 80 R HN 0.435 nan 8.270 nan 0.000 0.455 81 I N 0.184 120.905 120.570 0.252 0.000 2.722 81 I HA 0.401 4.575 4.170 0.006 0.000 0.295 81 I C -1.085 175.128 176.117 0.159 0.000 1.161 81 I CA -1.033 60.398 61.300 0.219 0.000 1.032 81 I CB 2.302 40.389 38.000 0.145 0.000 1.244 81 I HN -0.063 nan 8.210 nan 0.000 0.421 82 A N 4.700 127.627 122.820 0.179 0.000 2.337 82 A HA 0.925 5.248 4.320 0.006 0.000 0.329 82 A C -0.667 177.057 177.584 0.234 0.000 1.146 82 A CA -0.655 51.512 52.037 0.216 0.000 0.800 82 A CB 1.653 20.833 19.000 0.301 0.000 1.220 82 A HN 0.817 nan 8.150 nan 0.000 0.472 83 V N 0.278 120.268 119.914 0.127 0.000 2.914 83 V HA 0.602 4.726 4.120 0.006 0.000 0.314 83 V C -0.138 175.785 176.094 -0.285 0.000 1.084 83 V CA -0.947 61.338 62.300 -0.025 0.000 0.963 83 V CB 2.053 33.840 31.823 -0.060 0.000 1.025 83 V HN 0.783 nan 8.190 nan 0.000 0.432 84 N N 2.607 121.002 118.700 -0.508 0.000 3.254 84 N HA 0.568 5.312 4.740 0.006 0.000 0.308 84 N C -0.324 174.942 175.510 -0.408 0.000 1.281 84 N CA 0.763 53.313 53.050 -0.834 0.000 1.212 84 N CB -0.422 37.624 38.487 -0.735 0.000 1.478 84 N HN 1.235 nan 8.380 nan 0.000 0.548 85 A N 1.138 123.800 122.820 -0.264 0.000 2.594 85 A HA 0.650 4.973 4.320 0.006 0.000 0.295 85 A C -1.143 176.387 177.584 -0.090 0.000 1.071 85 A CA -0.658 51.285 52.037 -0.156 0.000 0.685 85 A CB 1.057 19.983 19.000 -0.123 0.000 1.285 85 A HN 0.269 nan 8.150 nan 0.000 0.405 86 I N 1.377 121.887 120.570 -0.099 0.000 2.418 86 I HA 0.442 4.615 4.170 0.006 0.000 0.287 86 I C -1.179 174.876 176.117 -0.104 0.000 1.008 86 I CA -0.219 61.019 61.300 -0.105 0.000 1.104 86 I CB 2.144 39.969 38.000 -0.292 0.000 1.264 86 I HN 0.631 nan 8.210 nan 0.000 0.438 87 D N 5.845 126.222 120.400 -0.039 0.000 2.517 87 D HA 0.371 5.014 4.640 0.006 0.000 0.263 87 D C -0.389 175.917 176.300 0.011 0.000 1.233 87 D CA -0.208 53.767 54.000 -0.041 0.000 0.849 87 D CB 1.194 41.968 40.800 -0.042 0.000 1.261 87 D HN 0.559 nan 8.370 nan 0.000 0.516 88 A N 2.969 125.822 122.820 0.055 0.000 2.454 88 A HA 0.246 4.569 4.320 0.006 0.000 0.260 88 A C 1.495 179.079 177.584 0.001 0.000 1.106 88 A CA -0.182 51.957 52.037 0.170 0.000 0.780 88 A CB 0.600 19.854 19.000 0.422 0.000 1.044 88 A HN 0.546 nan 8.150 nan 0.000 0.498 89 R N 1.861 122.287 120.500 -0.124 0.000 2.066 89 R HA 0.071 4.415 4.340 0.006 0.000 0.224 89 R C 0.098 176.302 176.300 -0.160 0.000 1.122 89 R CA 0.899 56.911 56.100 -0.147 0.000 0.974 89 R CB -0.116 30.073 30.300 -0.184 0.000 0.871 89 R HN 0.808 nan 8.270 nan 0.000 0.435 90 I N 2.247 122.636 120.570 -0.302 0.000 2.677 90 I HA 0.216 4.389 4.170 0.006 0.000 0.305 90 I C -2.010 174.073 176.117 -0.057 0.000 0.988 90 I CA -2.597 58.560 61.300 -0.238 0.000 1.260 90 I CB 1.195 38.943 38.000 -0.420 0.000 1.410 90 I HN 0.037 nan 8.210 nan 0.000 0.523 91 P HA 0.052 nan 4.420 nan 0.000 0.272 91 P C -1.217 176.258 177.300 0.293 0.000 1.223 91 P CA -0.300 62.911 63.100 0.185 0.000 0.784 91 P CB 0.464 32.229 31.700 0.109 0.000 0.923 92 D N 1.055 121.639 120.400 0.307 0.000 2.369 92 D HA -0.052 4.591 4.640 0.006 0.000 0.241 92 D C 0.688 177.035 176.300 0.078 0.000 1.271 92 D CA -0.172 53.868 54.000 0.067 0.000 0.942 92 D CB -0.509 40.149 40.800 -0.238 0.000 1.129 92 D HN 0.306 nan 8.370 nan 0.000 0.476 93 N N -0.688 118.037 118.700 0.041 0.000 2.513 93 N HA -0.128 4.616 4.740 0.006 0.000 0.187 93 N C 0.751 176.296 175.510 0.058 0.000 1.056 93 N CA 0.524 53.614 53.050 0.066 0.000 0.907 93 N CB 0.136 38.664 38.487 0.068 0.000 0.954 93 N HN 0.398 nan 8.380 nan 0.000 0.445 94 E N -0.664 119.569 120.200 0.054 0.000 2.447 94 E HA 0.075 4.429 4.350 0.006 0.000 0.195 94 E C 1.360 177.997 176.600 0.062 0.000 1.028 94 E CA 0.291 56.725 56.400 0.057 0.000 0.876 94 E CB 0.543 30.278 29.700 0.059 0.000 0.885 94 E HN 0.423 nan 8.360 nan 0.000 0.500 95 G N 2.225 111.070 108.800 0.075 0.000 2.184 95 G HA2 -0.249 3.714 3.960 0.006 0.000 0.206 95 G HA3 -0.249 3.714 3.960 0.006 0.000 0.206 95 G C 0.194 175.143 174.900 0.081 0.000 0.995 95 G CA 0.203 45.346 45.100 0.071 0.000 0.651 95 G HN 0.311 nan 8.290 nan 0.000 0.511 96 K N 0.250 120.716 120.400 0.109 0.000 2.183 96 K HA 0.698 5.021 4.320 0.006 0.000 0.274 96 K C -0.364 176.335 176.600 0.166 0.000 1.009 96 K CA -0.858 55.492 56.287 0.106 0.000 0.888 96 K CB 1.788 34.344 32.500 0.092 0.000 1.078 96 K HN 0.111 nan 8.250 nan 0.000 0.459 97 K N 4.997 125.454 120.400 0.095 0.000 2.307 97 K HA 0.320 4.643 4.320 0.006 0.000 0.263 97 K C -1.213 175.380 176.600 -0.012 0.000 0.973 97 K CA -0.654 55.692 56.287 0.098 0.000 0.846 97 K CB 0.964 33.497 32.500 0.055 0.000 1.100 97 K HN 0.720 nan 8.250 nan 0.000 0.438 98 I N 4.068 124.575 120.570 -0.104 0.000 2.355 98 I HA 0.195 4.369 4.170 0.006 0.000 0.288 98 I C -0.120 175.902 176.117 -0.158 0.000 0.999 98 I CA -0.625 60.539 61.300 -0.226 0.000 1.163 98 I CB 1.577 39.254 38.000 -0.538 0.000 1.316 98 I HN 0.476 nan 8.210 nan 0.000 0.454 99 E N 6.080 126.213 120.200 -0.111 0.000 2.134 99 E HA 0.122 4.476 4.350 0.006 0.000 0.278 99 E C -0.918 175.626 176.600 -0.094 0.000 0.959 99 E CA -0.421 55.928 56.400 -0.085 0.000 0.783 99 E CB 1.172 30.836 29.700 -0.059 0.000 1.095 99 E HN 0.471 nan 8.360 nan 0.000 0.399 100 D N 2.835 123.179 120.400 -0.093 0.000 2.904 100 D HA -0.198 4.446 4.640 0.006 0.000 0.231 100 D C -0.448 175.793 176.300 -0.098 0.000 1.185 100 D CA 1.290 55.236 54.000 -0.090 0.000 0.783 100 D CB -0.428 40.331 40.800 -0.070 0.000 0.961 100 D HN 0.477 nan 8.370 nan 0.000 0.409 101 E N 0.438 120.565 120.200 -0.123 0.000 2.256 101 E HA 0.492 4.845 4.350 0.006 0.000 0.267 101 E C -2.278 174.251 176.600 -0.118 0.000 0.892 101 E CA -1.698 54.631 56.400 -0.118 0.000 0.775 101 E CB 2.173 31.786 29.700 -0.145 0.000 1.207 101 E HN -0.039 nan 8.360 nan 0.000 0.420 102 P HA 0.155 nan 4.420 nan 0.000 0.276 102 P C 0.143 177.379 177.300 -0.107 0.000 1.252 102 P CA 0.005 63.025 63.100 -0.134 0.000 0.802 102 P CB 1.193 32.817 31.700 -0.127 0.000 1.035 103 I N 0.050 120.527 120.570 -0.155 0.000 2.296 103 I HA -0.026 4.147 4.170 0.006 0.000 0.242 103 I C 0.681 176.787 176.117 -0.019 0.000 1.087 103 I CA 1.184 62.461 61.300 -0.038 0.000 1.393 103 I CB 0.063 38.002 38.000 -0.101 0.000 1.093 103 I HN 0.018 nan 8.210 nan 0.000 0.421 104 V N 2.289 122.157 119.914 -0.076 0.000 2.380 104 V HA 0.299 4.422 4.120 0.006 0.000 0.286 104 V C -2.491 173.569 176.094 -0.057 0.000 1.015 104 V CA -1.630 60.654 62.300 -0.027 0.000 0.834 104 V CB 1.123 32.917 31.823 -0.048 0.000 1.009 104 V HN -0.001 nan 8.190 nan 0.000 0.428 105 P HA 0.194 nan 4.420 nan 0.000 0.262 105 P C 1.080 178.366 177.300 -0.025 0.000 1.199 105 P CA 1.381 64.460 63.100 -0.036 0.000 0.763 105 P CB 0.556 32.244 31.700 -0.021 0.000 0.790 106 G N 2.174 110.953 108.800 -0.036 0.000 2.184 106 G HA2 -0.213 3.750 3.960 0.006 0.000 0.264 106 G HA3 -0.213 3.750 3.960 0.006 0.000 0.264 106 G C 0.497 175.390 174.900 -0.011 0.000 0.975 106 G CA 0.082 45.170 45.100 -0.021 0.000 0.642 106 G HN 0.845 nan 8.290 nan 0.000 0.536 107 A N 0.517 123.324 122.820 -0.021 0.000 2.272 107 A HA 0.794 5.118 4.320 0.006 0.000 0.275 107 A C -1.301 176.266 177.584 -0.028 0.000 1.096 107 A CA -0.748 51.290 52.037 0.003 0.000 0.822 107 A CB 0.234 19.183 19.000 -0.085 0.000 1.088 107 A HN 0.203 nan 8.150 nan 0.000 0.495 108 P HA 0.074 nan 4.420 nan 0.000 0.269 108 P C 0.754 177.951 177.300 -0.171 0.000 1.211 108 P CA 0.217 63.205 63.100 -0.186 0.000 0.781 108 P CB 0.258 31.712 31.700 -0.410 0.000 0.877 109 T N -0.516 113.929 114.554 -0.182 0.000 2.857 109 T HA 0.146 4.500 4.350 0.006 0.000 0.266 109 T C 0.696 175.297 174.700 -0.164 0.000 1.048 109 T CA 1.576 63.573 62.100 -0.172 0.000 1.139 109 T CB -0.122 68.662 68.868 -0.140 0.000 0.874 109 T HN 0.643 nan 8.240 nan 0.000 0.455 110 A N -0.477 122.220 122.820 -0.205 0.000 2.606 110 A HA 0.726 5.049 4.320 0.006 0.000 0.293 110 A C -2.111 175.286 177.584 -0.312 0.000 1.082 110 A CA -0.769 51.181 52.037 -0.146 0.000 0.685 110 A CB 1.068 19.945 19.000 -0.205 0.000 1.284 110 A HN 0.297 nan 8.150 nan 0.000 0.408 111 Y N -0.291 119.993 120.300 -0.026 0.000 2.391 111 Y HA 0.549 5.102 4.550 0.005 0.000 0.341 111 Y C -0.311 175.549 175.900 -0.067 0.000 0.965 111 Y CA -0.349 57.705 58.100 -0.076 0.000 1.067 111 Y CB 1.999 40.419 38.460 -0.066 0.000 1.199 111 Y HN 0.649 nan 8.280 nan 0.000 0.450 112 F N 1.356 121.435 119.950 0.216 0.000 2.418 112 F HA 0.142 4.673 4.527 0.006 0.000 0.341 112 F C 1.061 176.937 175.800 0.127 0.000 1.120 112 F CA -0.210 57.876 58.000 0.143 0.000 1.232 112 F CB 0.935 39.997 39.000 0.104 0.000 1.175 112 F HN 0.372 nan 8.300 nan 0.000 0.569 113 S N 0.815 116.715 115.700 0.333 0.000 2.568 113 S HA 0.024 4.497 4.470 0.006 0.000 0.282 113 S C 0.950 175.637 174.600 0.145 0.000 1.338 113 S CA -0.258 58.060 58.200 0.196 0.000 1.045 113 S CB 0.563 63.861 63.200 0.164 0.000 0.873 113 S HN 0.774 nan 8.310 nan 0.000 0.516 114 T N 3.154 117.764 114.554 0.094 0.000 3.069 114 T HA 0.309 4.662 4.350 0.006 0.000 0.252 114 T C 0.706 175.429 174.700 0.037 0.000 1.053 114 T CA -0.270 61.866 62.100 0.061 0.000 0.964 114 T CB -0.357 68.535 68.868 0.040 0.000 1.005 114 T HN 0.462 nan 8.240 nan 0.000 0.532 115 L N 2.502 123.749 121.223 0.039 0.000 2.473 115 L HA 0.289 4.633 4.340 0.006 0.000 0.268 115 L C -1.774 175.101 176.870 0.009 0.000 1.215 115 L CA -2.067 52.784 54.840 0.018 0.000 0.823 115 L CB 0.070 42.140 42.059 0.017 0.000 1.099 115 L HN -0.028 nan 8.230 nan 0.000 0.483 116 P HA 0.070 nan 4.420 nan 0.000 0.244 116 P C 0.945 178.234 177.300 -0.018 0.000 1.769 116 P CA -0.099 62.994 63.100 -0.012 0.000 1.102 116 P CB -0.252 31.439 31.700 -0.015 0.000 1.937 117 I N -0.601 119.962 120.570 -0.013 0.000 2.264 117 I HA -0.219 3.955 4.170 0.006 0.000 0.248 117 I C 1.410 177.508 176.117 -0.032 0.000 1.111 117 I CA 1.391 62.683 61.300 -0.014 0.000 1.382 117 I CB -0.718 37.284 38.000 0.003 0.000 1.060 117 I HN -0.057 nan 8.210 nan 0.000 0.418 118 K N 1.718 122.097 120.400 -0.036 0.000 2.228 118 K HA -0.008 4.316 4.320 0.006 0.000 0.202 118 K C 2.000 178.565 176.600 -0.058 0.000 1.051 118 K CA 1.064 57.324 56.287 -0.046 0.000 0.960 118 K CB -0.180 32.298 32.500 -0.036 0.000 0.743 118 K HN 0.506 nan 8.250 nan 0.000 0.458 119 K N 0.608 120.981 120.400 -0.046 0.000 2.076 119 K HA 0.093 4.416 4.320 0.006 0.000 0.204 119 K C 2.236 178.803 176.600 -0.056 0.000 1.051 119 K CA 0.578 56.838 56.287 -0.045 0.000 0.949 119 K CB -0.050 32.432 32.500 -0.031 0.000 0.726 119 K HN 0.008 nan 8.250 nan 0.000 0.443 120 I N 1.329 121.868 120.570 -0.051 0.000 2.163 120 I HA -0.346 3.827 4.170 0.006 0.000 0.243 120 I C 2.684 178.751 176.117 -0.084 0.000 1.085 120 I CA 1.363 62.631 61.300 -0.054 0.000 1.347 120 I CB -0.205 37.769 38.000 -0.042 0.000 1.044 120 I HN 0.261 nan 8.210 nan 0.000 0.408 121 M N 0.808 120.337 119.600 -0.117 0.000 2.086 121 M HA -0.249 4.235 4.480 0.006 0.000 0.261 121 M C 2.441 178.508 176.300 -0.389 0.000 1.067 121 M CA 1.807 56.971 55.300 -0.226 0.000 1.116 121 M CB -0.264 32.214 32.600 -0.202 0.000 1.348 121 M HN 0.054 nan 8.290 nan 0.000 0.407 122 K N 0.638 120.883 120.400 -0.259 0.000 2.147 122 K HA -0.233 4.090 4.320 0.006 0.000 0.205 122 K C 1.739 178.285 176.600 -0.089 0.000 1.049 122 K CA 1.770 57.941 56.287 -0.194 0.000 0.936 122 K CB -0.222 32.225 32.500 -0.087 0.000 0.722 122 K HN 0.220 nan 8.250 nan 0.000 0.446 123 K N 0.882 121.241 120.400 -0.067 0.000 2.076 123 K HA 0.098 4.421 4.320 0.006 0.000 0.204 123 K C 2.278 178.881 176.600 0.005 0.000 1.051 123 K CA 0.762 57.037 56.287 -0.020 0.000 0.949 123 K CB -0.236 32.251 32.500 -0.023 0.000 0.726 123 K HN 0.122 nan 8.250 nan 0.000 0.443 124 L N 0.054 121.272 121.223 -0.008 0.000 2.013 124 L HA -0.287 4.056 4.340 0.006 0.000 0.212 124 L C 2.283 179.242 176.870 0.149 0.000 1.073 124 L CA 1.891 56.760 54.840 0.049 0.000 0.753 124 L CB -0.630 41.456 42.059 0.045 0.000 0.890 124 L HN 0.459 nan 8.230 nan 0.000 0.432 125 H N -0.658 118.424 119.070 0.020 0.000 2.387 125 H HA -0.178 4.381 4.556 0.005 0.000 0.299 125 H C 2.184 177.522 175.328 0.017 0.000 1.099 125 H CA 1.103 57.165 56.048 0.023 0.000 1.315 125 H CB 0.162 29.940 29.762 0.027 0.000 1.380 125 H HN 0.442 nan 8.280 nan 0.000 0.513 126 E N 0.623 120.906 120.200 0.138 0.000 2.153 126 E HA -0.110 4.244 4.350 0.006 0.000 0.194 126 E C 1.707 178.340 176.600 0.055 0.000 0.988 126 E CA 0.406 56.851 56.400 0.076 0.000 0.811 126 E CB 0.156 29.884 29.700 0.047 0.000 0.746 126 E HN 0.321 nan 8.360 nan 0.000 0.466 127 R N -0.126 120.406 120.500 0.053 0.000 2.325 127 R HA 0.042 4.386 4.340 0.006 0.000 0.214 127 R C 0.819 177.143 176.300 0.039 0.000 0.961 127 R CA 0.620 56.742 56.100 0.037 0.000 1.086 127 R CB 0.322 30.638 30.300 0.027 0.000 1.037 127 R HN 0.248 nan 8.270 nan 0.000 0.493 128 G N 1.890 110.719 108.800 0.049 0.000 2.198 128 G HA2 -0.270 3.694 3.960 0.006 0.000 0.260 128 G HA3 -0.270 3.694 3.960 0.006 0.000 0.260 128 G C 0.129 175.054 174.900 0.041 0.000 1.025 128 G CA 0.059 45.179 45.100 0.034 0.000 0.769 128 G HN 0.326 nan 8.290 nan 0.000 0.507 129 I N 2.165 122.778 120.570 0.071 0.000 2.312 129 I HA 0.272 4.446 4.170 0.006 0.000 0.290 129 I C -1.648 174.537 176.117 0.114 0.000 1.008 129 I CA -2.454 58.889 61.300 0.073 0.000 1.226 129 I CB 1.612 39.650 38.000 0.062 0.000 1.371 129 I HN -0.076 nan 8.210 nan 0.000 0.468 130 P HA 0.202 nan 4.420 nan 0.000 0.267 130 P C -0.914 176.500 177.300 0.190 0.000 1.205 130 P CA 0.014 63.169 63.100 0.092 0.000 0.765 130 P CB 1.238 32.972 31.700 0.057 0.000 0.828 131 A N 3.837 126.846 122.820 0.315 0.000 2.574 131 A HA 0.760 5.083 4.320 0.006 0.000 0.297 131 A C -1.540 176.277 177.584 0.388 0.000 1.062 131 A CA -0.621 51.582 52.037 0.277 0.000 0.686 131 A CB 1.323 20.427 19.000 0.173 0.000 1.285 131 A HN 0.631 nan 8.150 nan 0.000 0.403 132 Y N -0.895 119.492 120.300 0.144 0.000 2.689 132 Y HA 0.828 5.381 4.550 0.004 0.000 0.333 132 Y C -1.136 174.818 175.900 0.090 0.000 1.190 132 Y CA -1.498 56.676 58.100 0.122 0.000 1.063 132 Y CB 0.977 39.503 38.460 0.109 0.000 1.294 132 Y HN 0.496 nan 8.280 nan 0.000 0.466 133 I N 2.598 123.252 120.570 0.140 0.000 2.315 133 I HA 0.346 4.519 4.170 0.006 0.000 0.291 133 I C 0.004 176.203 176.117 0.137 0.000 1.006 133 I CA -0.320 61.014 61.300 0.057 0.000 1.265 133 I CB 1.483 39.533 38.000 0.083 0.000 1.387 133 I HN 0.703 nan 8.210 nan 0.000 0.475 134 S N 4.420 120.145 115.700 0.041 0.000 2.565 134 S HA 0.365 4.839 4.470 0.006 0.000 0.290 134 S C 0.302 174.989 174.600 0.144 0.000 1.150 134 S CA -0.591 57.699 58.200 0.149 0.000 1.058 134 S CB 0.858 64.106 63.200 0.080 0.000 1.032 134 S HN 0.687 nan 8.310 nan 0.000 0.510 135 N N 1.459 120.249 118.700 0.151 0.000 2.214 135 N HA 0.209 4.952 4.740 0.006 0.000 0.214 135 N C -0.877 174.701 175.510 0.114 0.000 1.132 135 N CA -0.213 52.919 53.050 0.136 0.000 0.856 135 N CB 0.869 39.433 38.487 0.128 0.000 1.020 135 N HN 0.432 nan 8.380 nan 0.000 0.509 136 S N -0.405 115.358 115.700 0.104 0.000 2.572 136 S HA 0.604 5.078 4.470 0.006 0.000 0.274 136 S C -0.568 174.078 174.600 0.077 0.000 1.150 136 S CA -0.627 57.618 58.200 0.076 0.000 0.944 136 S CB 1.426 64.657 63.200 0.051 0.000 1.071 136 S HN 0.114 nan 8.310 nan 0.000 0.479 137 A N 2.846 125.704 122.820 0.063 0.000 2.387 137 A HA 0.723 5.047 4.320 0.006 0.000 0.234 137 A C 1.206 178.815 177.584 0.043 0.000 1.253 137 A CA 0.465 52.551 52.037 0.081 0.000 0.894 137 A CB -0.990 17.976 19.000 -0.058 0.000 0.963 137 A HN 2.188 nan 8.150 nan 0.000 0.508 138 G N -1.112 107.696 108.800 0.014 0.000 2.610 138 G HA2 -0.039 3.924 3.960 0.006 0.000 0.304 138 G HA3 -0.039 3.924 3.960 0.006 0.000 0.304 138 G C -0.317 174.594 174.900 0.018 0.000 1.309 138 G CA -0.316 44.783 45.100 -0.002 0.000 0.906 138 G HN 0.653 nan 8.290 nan 0.000 0.521 139 L N 0.094 121.345 121.223 0.047 0.000 3.313 139 L HA 0.367 4.711 4.340 0.006 0.000 0.339 139 L C 0.054 177.032 176.870 0.179 0.000 1.309 139 L CA -0.339 54.543 54.840 0.070 0.000 0.867 139 L CB 0.308 42.381 42.059 0.023 0.000 1.316 139 L HN 0.641 nan 8.230 nan 0.000 0.604 140 Y N -0.545 119.758 120.300 0.005 0.000 3.114 140 Y HA 0.395 4.948 4.550 0.005 0.000 0.325 140 Y C 1.190 177.081 175.900 -0.016 0.000 1.397 140 Y CA -0.356 57.774 58.100 0.049 0.000 1.008 140 Y CB 0.546 38.927 38.460 -0.132 0.000 1.338 140 Y HN -0.071 nan 8.280 nan 0.000 0.730 141 L N 0.247 120.987 121.223 -0.806 0.000 2.187 141 L HA -0.249 4.095 4.340 0.006 0.000 0.213 141 L C 2.234 179.002 176.870 -0.170 0.000 1.100 141 L CA 1.471 55.966 54.840 -0.574 0.000 0.765 141 L CB -0.585 40.881 42.059 -0.989 0.000 0.904 141 L HN 0.672 nan 8.230 nan 0.000 0.437 142 C N -0.874 118.290 119.300 -0.227 0.000 2.453 142 C HA -0.145 4.318 4.460 0.006 0.000 0.277 142 C C 2.634 177.392 174.990 -0.387 0.000 1.262 142 C CA 1.145 60.017 59.018 -0.242 0.000 1.718 142 C CB -1.258 26.337 27.740 -0.242 0.000 2.031 142 C HN 0.657 nan 8.230 nan 0.000 0.480 143 N N -0.160 118.425 118.700 -0.191 0.000 2.142 143 N HA -0.191 4.552 4.740 0.006 0.000 0.186 143 N C 1.708 177.298 175.510 0.134 0.000 1.023 143 N CA 1.450 54.460 53.050 -0.066 0.000 0.852 143 N CB -0.520 37.972 38.487 0.010 0.000 0.998 143 N HN 0.568 nan 8.380 nan 0.000 0.424 144 Y N 0.950 121.286 120.300 0.059 0.000 2.040 144 Y HA -0.275 4.278 4.550 0.005 0.000 0.275 144 Y C 2.378 178.366 175.900 0.147 0.000 1.171 144 Y CA 2.433 60.616 58.100 0.138 0.000 1.123 144 Y CB -0.853 37.714 38.460 0.179 0.000 0.963 144 Y HN 0.107 nan 8.280 nan 0.000 0.493 145 V N -0.688 119.369 119.914 0.238 0.000 2.667 145 V HA -0.211 3.913 4.120 0.006 0.000 0.252 145 V C 2.184 178.250 176.094 -0.047 0.000 1.065 145 V CA 1.908 64.232 62.300 0.041 0.000 1.083 145 V CB -0.649 31.254 31.823 0.133 0.000 0.692 145 V HN 0.629 nan 8.190 nan 0.000 0.468 146 M N -1.064 118.585 119.600 0.080 0.000 2.213 146 M HA -0.114 4.369 4.480 0.006 0.000 0.263 146 M C 2.125 178.457 176.300 0.052 0.000 1.062 146 M CA 2.280 57.644 55.300 0.106 0.000 1.105 146 M CB -0.268 32.390 32.600 0.096 0.000 1.385 146 M HN 0.604 nan 8.290 nan 0.000 0.417 147 Y N 0.799 121.098 120.300 -0.002 0.000 2.176 147 Y HA -0.108 4.445 4.550 0.005 0.000 0.291 147 Y C 1.849 177.741 175.900 -0.015 0.000 1.122 147 Y CA 1.610 59.733 58.100 0.038 0.000 1.128 147 Y CB -0.379 38.107 38.460 0.042 0.000 1.005 147 Y HN 0.116 nan 8.280 nan 0.000 0.509 148 L N -0.801 120.389 121.223 -0.054 0.000 2.081 148 L HA -0.296 4.047 4.340 0.006 0.000 0.212 148 L C 2.750 179.533 176.870 -0.145 0.000 1.080 148 L CA 1.791 56.564 54.840 -0.112 0.000 0.754 148 L CB -0.797 41.143 42.059 -0.198 0.000 0.893 148 L HN 0.252 nan 8.230 nan 0.000 0.433 149 S N -0.121 115.466 115.700 -0.187 0.000 2.357 149 S HA -0.079 4.395 4.470 0.006 0.000 0.221 149 S C 1.902 176.386 174.600 -0.193 0.000 1.031 149 S CA 0.962 59.063 58.200 -0.164 0.000 0.982 149 S CB -0.093 63.019 63.200 -0.146 0.000 0.853 149 S HN 0.297 nan 8.310 nan 0.000 0.458 150 L N 0.487 121.536 121.223 -0.291 0.000 2.291 150 L HA 0.009 4.352 4.340 0.006 0.000 0.214 150 L C 2.405 178.779 176.870 -0.828 0.000 1.120 150 L CA 1.039 55.599 54.840 -0.467 0.000 0.799 150 L CB -0.425 41.367 42.059 -0.444 0.000 0.925 150 L HN 0.405 nan 8.230 nan 0.000 0.446 151 H N -0.715 117.822 119.070 -0.888 0.000 2.299 151 H HA -0.217 4.342 4.556 0.005 0.000 0.302 151 H C 2.284 177.385 175.328 -0.378 0.000 1.078 151 H CA 2.110 57.731 56.048 -0.712 0.000 1.323 151 H CB -0.087 29.421 29.762 -0.423 0.000 1.381 151 H HN 0.294 nan 8.280 nan 0.000 0.498 152 H N -0.839 117.987 119.070 -0.408 0.000 2.390 152 H HA -0.155 4.405 4.556 0.005 0.000 0.298 152 H C 2.564 177.623 175.328 -0.447 0.000 1.106 152 H CA 1.910 57.703 56.048 -0.425 0.000 1.297 152 H CB -0.124 29.431 29.762 -0.346 0.000 1.375 152 H HN 0.328 nan 8.280 nan 0.000 0.509 153 S N -0.794 114.772 115.700 -0.224 0.000 2.368 153 S HA -0.153 4.320 4.470 0.006 0.000 0.225 153 S C 2.342 176.798 174.600 -0.239 0.000 1.030 153 S CA 1.029 59.104 58.200 -0.208 0.000 0.999 153 S CB -0.544 62.551 63.200 -0.176 0.000 0.844 153 S HN 0.593 nan 8.310 nan 0.000 0.459 154 A N 0.053 122.688 122.820 -0.308 0.000 1.930 154 A HA 0.011 4.334 4.320 0.006 0.000 0.217 154 A C 2.359 179.815 177.584 -0.213 0.000 1.175 154 A CA 2.041 53.954 52.037 -0.206 0.000 0.627 154 A CB -1.269 17.648 19.000 -0.139 0.000 0.815 154 A HN 0.564 nan 8.150 nan 0.000 0.443 155 T N -0.425 113.913 114.554 -0.360 0.000 2.735 155 T HA -0.013 4.340 4.350 0.006 0.000 0.256 155 T C 1.657 176.169 174.700 -0.313 0.000 1.042 155 T CA 1.255 63.138 62.100 -0.363 0.000 1.147 155 T CB -0.065 68.435 68.868 -0.613 0.000 0.865 155 T HN 0.266 nan 8.240 nan 0.000 0.421 156 K N 0.356 120.492 120.400 -0.440 0.000 2.404 156 K HA 0.312 4.635 4.320 0.006 0.000 0.194 156 K C 1.615 178.105 176.600 -0.183 0.000 1.023 156 K CA 0.656 56.721 56.287 -0.370 0.000 1.094 156 K CB 0.311 32.399 32.500 -0.687 0.000 0.841 156 K HN 0.501 nan 8.250 nan 0.000 0.523 157 G N 1.513 110.223 108.800 -0.150 0.000 2.253 157 G HA2 -0.312 3.652 3.960 0.006 0.000 0.251 157 G HA3 -0.312 3.652 3.960 0.006 0.000 0.251 157 G C 0.015 174.965 174.900 0.083 0.000 0.998 157 G CA 0.779 45.874 45.100 -0.009 0.000 0.621 157 G HN 0.439 nan 8.290 nan 0.000 0.524 158 Y N -0.538 119.768 120.300 0.010 0.000 2.576 158 Y HA 0.829 5.382 4.550 0.006 0.000 0.346 158 Y C -2.696 173.259 175.900 0.090 0.000 1.018 158 Y CA -2.856 55.260 58.100 0.026 0.000 1.050 158 Y CB 1.130 39.597 38.460 0.012 0.000 1.280 158 Y HN 0.079 nan 8.280 nan 0.000 0.474 159 P HA 0.110 nan 4.420 nan 0.000 0.270 159 P C -0.569 176.764 177.300 0.055 0.000 1.223 159 P CA -0.179 62.980 63.100 0.099 0.000 0.785 159 P CB 1.620 33.338 31.700 0.031 0.000 0.923 160 K N 0.463 120.897 120.400 0.055 0.000 2.243 160 K HA 0.119 4.442 4.320 0.006 0.000 0.201 160 K C 0.973 177.581 176.600 0.012 0.000 1.051 160 K CA 1.099 57.404 56.287 0.031 0.000 0.970 160 K CB 0.025 32.543 32.500 0.031 0.000 0.755 160 K HN 0.461 nan 8.250 nan 0.000 0.465 161 M N 0.370 119.975 119.600 0.009 0.000 2.393 161 M HA 0.219 4.703 4.480 0.006 0.000 0.316 161 M C -0.993 175.309 176.300 0.005 0.000 1.087 161 M CA -0.424 54.879 55.300 0.006 0.000 0.937 161 M CB 2.560 35.162 32.600 0.002 0.000 1.668 161 M HN -0.160 nan 8.290 nan 0.000 0.438 162 S N 1.314 117.026 115.700 0.020 0.000 2.588 162 S HA 0.999 5.472 4.470 0.006 0.000 0.275 162 S C -0.970 173.682 174.600 0.087 0.000 1.130 162 S CA -0.298 57.933 58.200 0.051 0.000 0.855 162 S CB 2.176 65.400 63.200 0.040 0.000 1.116 162 S HN 0.990 nan 8.310 nan 0.000 0.472 163 G N 1.199 110.090 108.800 0.152 0.000 2.356 163 G HA2 0.524 4.487 3.960 0.006 0.000 0.294 163 G HA3 0.524 4.487 3.960 0.006 0.000 0.294 163 G C -2.419 172.623 174.900 0.235 0.000 1.423 163 G CA -0.572 44.632 45.100 0.172 0.000 0.806 163 G HN 0.624 nan 8.290 nan 0.000 0.527 164 F N -0.055 119.940 119.950 0.075 0.000 2.569 164 F HA 0.817 5.347 4.527 0.005 0.000 0.312 164 F C -0.566 175.231 175.800 -0.004 0.000 1.109 164 F CA -0.960 57.070 58.000 0.049 0.000 0.919 164 F CB 2.004 41.022 39.000 0.030 0.000 1.211 164 F HN 0.376 nan 8.300 nan 0.000 0.446 165 I N 4.695 125.170 120.570 -0.157 0.000 2.466 165 I HA 0.294 4.467 4.170 0.006 0.000 0.289 165 I C -1.034 175.109 176.117 0.042 0.000 1.026 165 I CA -0.537 60.754 61.300 -0.015 0.000 1.078 165 I CB 1.928 39.876 38.000 -0.086 0.000 1.249 165 I HN 0.602 nan 8.210 nan 0.000 0.429 166 H N 4.219 123.408 119.070 0.199 0.000 2.472 166 H HA 0.641 5.200 4.556 0.005 0.000 0.338 166 H C -0.660 174.725 175.328 0.095 0.000 1.133 166 H CA -0.587 55.592 56.048 0.219 0.000 1.216 166 H CB 1.986 31.871 29.762 0.205 0.000 1.497 166 H HN 0.361 nan 8.280 nan 0.000 0.500 167 V N 1.729 121.794 119.914 0.251 0.000 2.769 167 V HA 0.582 4.705 4.120 0.006 0.000 0.312 167 V C -2.807 173.355 176.094 0.113 0.000 1.061 167 V CA -2.772 59.609 62.300 0.135 0.000 0.931 167 V CB 1.902 33.779 31.823 0.089 0.000 1.010 167 V HN 0.591 nan 8.190 nan 0.000 0.433 168 P HA 0.198 nan 4.420 nan 0.000 0.274 168 P C -0.877 176.490 177.300 0.111 0.000 1.264 168 P CA 0.059 63.210 63.100 0.085 0.000 0.795 168 P CB 0.119 31.893 31.700 0.124 0.000 1.064 169 Y N -0.356 120.003 120.300 0.098 0.000 2.426 169 Y HA 0.091 4.644 4.550 0.006 0.000 0.344 169 Y C 1.187 177.139 175.900 0.088 0.000 1.256 169 Y CA 0.197 58.351 58.100 0.090 0.000 1.451 169 Y CB -0.406 38.099 38.460 0.075 0.000 1.342 169 Y HN 0.123 nan 8.280 nan 0.000 0.600 170 I N 0.218 120.959 120.570 0.285 0.000 2.577 170 I HA 0.354 4.527 4.170 0.006 0.000 0.300 170 I C -2.189 174.005 176.117 0.129 0.000 0.990 170 I CA -2.467 58.949 61.300 0.193 0.000 1.283 170 I CB 1.313 39.435 38.000 0.203 0.000 1.411 170 I HN 0.321 nan 8.210 nan 0.000 0.515 171 P HA -0.225 nan 4.420 nan 0.000 0.216 171 P C 1.009 178.316 177.300 0.012 0.000 1.154 171 P CA 1.905 65.031 63.100 0.045 0.000 0.865 171 P CB -0.033 31.694 31.700 0.046 0.000 0.789 172 E N -0.347 119.865 120.200 0.019 0.000 2.331 172 E HA -0.220 4.133 4.350 0.006 0.000 0.199 172 E C 1.829 178.413 176.600 -0.027 0.000 1.008 172 E CA 0.816 57.214 56.400 -0.004 0.000 0.843 172 E CB -0.762 28.938 29.700 -0.000 0.000 0.761 172 E HN 0.453 nan 8.360 nan 0.000 0.507 173 Q N 0.025 119.803 119.800 -0.037 0.000 2.269 173 Q HA 0.002 4.345 4.340 0.006 0.000 0.201 173 Q C 1.975 177.831 176.000 -0.240 0.000 0.946 173 Q CA 0.311 56.050 55.803 -0.108 0.000 0.877 173 Q CB 0.240 28.943 28.738 -0.058 0.000 0.963 173 Q HN 0.311 nan 8.270 nan 0.000 0.472 174 I N 1.090 121.529 120.570 -0.219 0.000 2.493 174 I HA -0.195 3.978 4.170 0.006 0.000 0.254 174 I C 2.250 178.288 176.117 -0.132 0.000 1.160 174 I CA 1.054 62.223 61.300 -0.219 0.000 1.445 174 I CB -0.924 37.005 38.000 -0.119 0.000 1.086 174 I HN 0.301 nan 8.210 nan 0.000 0.433 175 I N 0.213 120.731 120.570 -0.088 0.000 2.830 175 I HA -0.154 4.019 4.170 0.006 0.000 0.263 175 I C 1.516 177.601 176.117 -0.054 0.000 1.230 175 I CA 1.397 62.663 61.300 -0.056 0.000 1.480 175 I CB -0.817 37.162 38.000 -0.035 0.000 1.095 175 I HN 0.214 nan 8.210 nan 0.000 0.455 176 D N -0.343 120.018 120.400 -0.064 0.000 2.350 176 D HA -0.040 4.603 4.640 0.006 0.000 0.213 176 D C 1.614 177.883 176.300 -0.053 0.000 1.031 176 D CA 0.116 54.087 54.000 -0.048 0.000 0.861 176 D CB -0.034 40.744 40.800 -0.037 0.000 0.926 176 D HN 0.148 nan 8.370 nan 0.000 0.520 177 K N 0.724 121.075 120.400 -0.080 0.000 2.167 177 K HA 0.096 4.419 4.320 0.006 0.000 0.203 177 K C 2.015 178.588 176.600 -0.044 0.000 1.052 177 K CA 0.289 56.534 56.287 -0.070 0.000 0.956 177 K CB -0.206 32.227 32.500 -0.112 0.000 0.735 177 K HN 0.337 nan 8.250 nan 0.000 0.451 178 I N 1.221 121.764 120.570 -0.045 0.000 2.194 178 I HA -0.251 3.922 4.170 0.006 0.000 0.246 178 I C 2.400 178.506 176.117 -0.019 0.000 1.093 178 I CA 1.575 62.858 61.300 -0.028 0.000 1.355 178 I CB -0.836 37.148 38.000 -0.027 0.000 1.046 178 I HN 0.225 nan 8.210 nan 0.000 0.413 179 G N 1.479 110.266 108.800 -0.020 0.000 2.476 179 G HA2 -0.238 3.726 3.960 0.006 0.000 0.218 179 G HA3 -0.238 3.726 3.960 0.006 0.000 0.218 179 G C 1.318 176.212 174.900 -0.010 0.000 1.164 179 G CA 0.641 45.733 45.100 -0.014 0.000 0.768 179 G HN 0.255 nan 8.290 nan 0.000 0.560 180 K N 1.133 121.526 120.400 -0.011 0.000 2.790 180 K HA 0.203 4.526 4.320 0.006 0.000 0.229 180 K C 1.298 177.896 176.600 -0.004 0.000 1.040 180 K CA 0.272 56.556 56.287 -0.006 0.000 1.211 180 K CB -0.515 31.983 32.500 -0.004 0.000 1.002 180 K HN 0.429 nan 8.250 nan 0.000 0.479 181 G N 1.312 110.108 108.800 -0.005 0.000 2.249 181 G HA2 -0.250 3.713 3.960 0.006 0.000 0.273 181 G HA3 -0.250 3.713 3.960 0.006 0.000 0.273 181 G C -0.227 174.672 174.900 -0.001 0.000 1.036 181 G CA 0.243 45.341 45.100 -0.003 0.000 0.824 181 G HN 0.344 nan 8.290 nan 0.000 0.504 182 Q N -1.291 118.507 119.800 -0.005 0.000 2.345 182 Q HA 0.631 4.975 4.340 0.006 0.000 0.275 182 Q C -0.836 175.159 176.000 -0.009 0.000 1.063 182 Q CA -0.768 55.035 55.803 -0.001 0.000 0.819 182 Q CB 2.271 31.015 28.738 0.009 0.000 1.356 182 Q HN 0.547 nan 8.270 nan 0.000 0.418 183 V N 5.683 125.598 119.914 0.001 0.000 2.320 183 V HA 0.447 4.570 4.120 0.006 0.000 0.268 183 V C -2.235 173.873 176.094 0.023 0.000 1.021 183 V CA -1.653 60.646 62.300 -0.002 0.000 0.813 183 V CB 1.373 33.196 31.823 -0.001 0.000 1.054 183 V HN 0.614 nan 8.190 nan 0.000 0.444 184 P HA 0.358 nan 4.420 nan 0.000 0.272 184 P C -2.728 174.645 177.300 0.121 0.000 1.223 184 P CA -1.220 61.946 63.100 0.109 0.000 0.784 184 P CB 0.090 31.914 31.700 0.206 0.000 0.923 185 P HA 0.117 nan 4.420 nan 0.000 0.270 185 P C -0.248 177.161 177.300 0.182 0.000 1.227 185 P CA 0.165 63.344 63.100 0.131 0.000 0.788 185 P CB 0.288 32.056 31.700 0.114 0.000 0.926 186 S N 0.173 115.958 115.700 0.142 0.000 2.625 186 S HA 0.796 5.269 4.470 0.006 0.000 0.271 186 S C -1.173 173.500 174.600 0.121 0.000 1.161 186 S CA -0.851 57.446 58.200 0.161 0.000 0.820 186 S CB 1.453 64.730 63.200 0.128 0.000 1.137 186 S HN 0.467 nan 8.310 nan 0.000 0.470 187 M N 1.700 121.375 119.600 0.124 0.000 2.433 187 M HA 0.529 5.013 4.480 0.006 0.000 0.290 187 M C -0.877 175.480 176.300 0.095 0.000 1.173 187 M CA -0.732 54.624 55.300 0.094 0.000 0.905 187 M CB 1.779 34.430 32.600 0.085 0.000 1.692 187 M HN 1.193 nan 8.290 nan 0.000 0.462 188 C N 2.929 122.277 119.300 0.079 0.000 2.601 188 C HA 0.239 4.703 4.460 0.006 0.000 0.409 188 C C 1.456 176.508 174.990 0.103 0.000 1.293 188 C CA -0.432 58.647 59.018 0.101 0.000 2.101 188 C CB -0.300 27.491 27.740 0.085 0.000 2.639 188 C HN 1.046 nan 8.230 nan 0.000 0.592 189 Y N 2.154 122.476 120.300 0.037 0.000 2.132 189 Y HA -0.232 4.321 4.550 0.006 0.000 0.280 189 Y C 2.163 178.077 175.900 0.023 0.000 1.193 189 Y CA 2.781 60.900 58.100 0.031 0.000 1.157 189 Y CB -0.183 38.292 38.460 0.025 0.000 0.966 189 Y HN 0.845 nan 8.280 nan 0.000 0.511 190 E N -0.416 119.822 120.200 0.064 0.000 2.153 190 E HA -0.213 4.140 4.350 0.006 0.000 0.194 190 E C 2.260 178.807 176.600 -0.088 0.000 0.988 190 E CA 1.523 57.918 56.400 -0.009 0.000 0.811 190 E CB -0.375 29.372 29.700 0.077 0.000 0.746 190 E HN 0.635 nan 8.360 nan 0.000 0.466 191 M N 0.089 119.652 119.600 -0.061 0.000 2.288 191 M HA -0.098 4.386 4.480 0.006 0.000 0.266 191 M C 1.506 177.750 176.300 -0.094 0.000 1.072 191 M CA 1.271 56.541 55.300 -0.049 0.000 1.132 191 M CB 0.227 32.823 32.600 -0.007 0.000 1.386 191 M HN 0.033 nan 8.290 nan 0.000 0.432 192 E N 0.271 120.377 120.200 -0.158 0.000 2.028 192 E HA -0.235 4.118 4.350 0.006 0.000 0.191 192 E C 1.890 178.340 176.600 -0.249 0.000 0.988 192 E CA 1.383 57.672 56.400 -0.185 0.000 0.799 192 E CB -0.344 29.225 29.700 -0.218 0.000 0.755 192 E HN 0.380 nan 8.360 nan 0.000 0.447 193 L N 1.839 122.809 121.223 -0.422 0.000 2.012 193 L HA -0.233 4.110 4.340 0.006 0.000 0.210 193 L C 2.342 179.113 176.870 -0.165 0.000 1.073 193 L CA 2.053 56.700 54.840 -0.320 0.000 0.748 193 L CB -0.428 41.385 42.059 -0.411 0.000 0.891 193 L HN 0.018 nan 8.230 nan 0.000 0.431 194 E N -0.114 120.008 120.200 -0.130 0.000 2.118 194 E HA -0.207 4.146 4.350 0.006 0.000 0.195 194 E C 2.018 178.581 176.600 -0.062 0.000 0.992 194 E CA 1.603 57.959 56.400 -0.073 0.000 0.804 194 E CB -0.390 29.280 29.700 -0.050 0.000 0.741 194 E HN 0.571 nan 8.360 nan 0.000 0.458 195 A N 0.349 123.128 122.820 -0.068 0.000 1.873 195 A HA -0.107 4.216 4.320 0.006 0.000 0.215 195 A C 2.499 180.047 177.584 -0.059 0.000 1.186 195 A CA 1.780 53.788 52.037 -0.048 0.000 0.616 195 A CB -0.989 17.987 19.000 -0.039 0.000 0.823 195 A HN 0.384 nan 8.150 nan 0.000 0.442 196 V N -0.610 119.255 119.914 -0.081 0.000 2.871 196 V HA -0.112 4.011 4.120 0.006 0.000 0.256 196 V C 1.920 177.969 176.094 -0.074 0.000 1.082 196 V CA 2.263 64.513 62.300 -0.083 0.000 1.105 196 V CB -0.611 31.150 31.823 -0.104 0.000 0.713 196 V HN 0.538 nan 8.190 nan 0.000 0.473 197 K N 0.168 120.527 120.400 -0.068 0.000 2.057 197 K HA -0.047 4.277 4.320 0.006 0.000 0.206 197 K C 2.104 178.677 176.600 -0.045 0.000 1.050 197 K CA 1.603 57.857 56.287 -0.055 0.000 0.935 197 K CB -0.387 32.084 32.500 -0.048 0.000 0.715 197 K HN 0.486 nan 8.250 nan 0.000 0.439 198 V N 1.496 121.386 119.914 -0.040 0.000 2.594 198 V HA -0.257 3.867 4.120 0.006 0.000 0.253 198 V C 2.296 178.369 176.094 -0.034 0.000 1.069 198 V CA 1.939 64.220 62.300 -0.031 0.000 1.082 198 V CB -0.677 31.132 31.823 -0.023 0.000 0.680 198 V HN 0.345 nan 8.190 nan 0.000 0.469 199 A N 0.154 122.949 122.820 -0.042 0.000 1.873 199 A HA -0.127 4.197 4.320 0.006 0.000 0.215 199 A C 2.170 179.728 177.584 -0.043 0.000 1.186 199 A CA 1.681 53.691 52.037 -0.044 0.000 0.616 199 A CB -0.468 18.499 19.000 -0.054 0.000 0.823 199 A HN 0.468 nan 8.150 nan 0.000 0.442 200 I N -0.158 120.383 120.570 -0.049 0.000 2.163 200 I HA -0.318 3.855 4.170 0.006 0.000 0.243 200 I C 2.513 178.610 176.117 -0.033 0.000 1.085 200 I CA 1.941 63.215 61.300 -0.044 0.000 1.347 200 I CB -0.548 37.424 38.000 -0.048 0.000 1.044 200 I HN 0.451 nan 8.210 nan 0.000 0.408 201 E N 0.244 120.426 120.200 -0.031 0.000 2.077 201 E HA -0.208 4.145 4.350 0.006 0.000 0.193 201 E C 2.230 178.817 176.600 -0.022 0.000 0.989 201 E CA 1.702 58.088 56.400 -0.024 0.000 0.800 201 E CB -0.187 29.500 29.700 -0.022 0.000 0.746 201 E HN 0.515 nan 8.360 nan 0.000 0.452 202 V N -0.672 119.228 119.914 -0.024 0.000 2.951 202 V HA 0.120 4.243 4.120 0.006 0.000 0.255 202 V C 2.000 178.082 176.094 -0.020 0.000 1.088 202 V CA 1.239 63.527 62.300 -0.021 0.000 1.109 202 V CB 0.078 31.887 31.823 -0.023 0.000 0.724 202 V HN 0.205 nan 8.190 nan 0.000 0.471 203 A N 0.954 123.761 122.820 -0.022 0.000 1.877 203 A HA -0.050 4.274 4.320 0.006 0.000 0.216 203 A C 2.175 179.750 177.584 -0.014 0.000 1.186 203 A CA 2.144 54.170 52.037 -0.018 0.000 0.620 203 A CB -0.736 18.250 19.000 -0.023 0.000 0.822 203 A HN 0.579 nan 8.150 nan 0.000 0.443 204 L N -0.673 120.541 121.223 -0.015 0.000 2.042 204 L HA -0.231 4.113 4.340 0.006 0.000 0.210 204 L C 2.613 179.478 176.870 -0.010 0.000 1.076 204 L CA 1.903 56.736 54.840 -0.011 0.000 0.749 204 L CB -0.470 41.582 42.059 -0.012 0.000 0.893 204 L HN 0.605 nan 8.230 nan 0.000 0.432 205 E N -0.242 119.951 120.200 -0.011 0.000 2.409 205 E HA -0.226 4.127 4.350 0.006 0.000 0.198 205 E C 1.740 178.335 176.600 -0.008 0.000 1.024 205 E CA 0.696 57.091 56.400 -0.009 0.000 0.861 205 E CB 0.319 30.012 29.700 -0.011 0.000 0.788 205 E HN 0.360 nan 8.360 nan 0.000 0.521 206 E N 0.018 120.213 120.200 -0.008 0.000 2.201 206 E HA 0.101 4.455 4.350 0.006 0.000 0.193 206 E C 0.626 177.224 176.600 -0.004 0.000 0.957 206 E CA 0.045 56.441 56.400 -0.006 0.000 0.858 206 E CB 0.198 29.894 29.700 -0.007 0.000 0.816 206 E HN 0.123 nan 8.360 nan 0.000 0.475 207 L N 2.780 124.001 121.223 -0.003 0.000 2.511 207 L HA 0.154 4.497 4.340 0.006 0.000 0.239 207 L C -0.705 176.164 176.870 -0.001 0.000 1.400 207 L CA 0.346 55.185 54.840 -0.001 0.000 1.226 207 L CB -1.512 40.547 42.059 -0.000 0.000 1.475 207 L HN 0.246 nan 8.230 nan 0.000 0.428 208 L N 0.000 121.222 121.223 -0.001 0.000 2.949 208 L HA 0.000 4.343 4.340 0.006 0.000 0.249 208 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 208 L CB 0.000 42.059 42.059 0.000 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502