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 3hj9_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDLKRLPYEP VKGLLPRPAV GTSERVITLP EPDRTSGXPL XGTLWLRKST DATA SEQUENCE REFDQQPLPL KQLSELLWAA AGVNRSLGGG RTAPSPYGET VIDVYVALPA DATA SEQUENCE GLYRYDPVHH CLELKRAADL RSXTGYQDFV GXAPLDLVFV ANHGRXQEXP DATA SEQUENCE PKLRETFSAA AAGAXAENAY LYCASAGLGA VVRGWLNRRQ LAEHXSLNED DATA SEQUENCE EEPILSQTIG RAASH 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 -0.000 0.000 1.280 2 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 2 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 3 D N 1.350 121.749 120.400 -0.001 0.000 2.219 3 D HA 0.028 4.669 4.640 0.001 0.000 0.205 3 D C 1.730 178.027 176.300 -0.006 0.000 0.970 3 D CA 0.622 54.622 54.000 -0.001 0.000 0.851 3 D CB 0.155 40.955 40.800 -0.001 0.000 0.943 3 D HN 0.419 nan 8.370 nan 0.000 0.488 4 L N 1.289 122.509 121.223 -0.006 0.000 2.261 4 L HA -0.191 4.150 4.340 0.001 0.000 0.216 4 L C 2.548 179.413 176.870 -0.009 0.000 1.114 4 L CA 1.026 55.861 54.840 -0.007 0.000 0.777 4 L CB -0.521 41.535 42.059 -0.005 0.000 0.910 4 L HN 0.120 nan 8.230 nan 0.000 0.440 5 K N 0.500 120.898 120.400 -0.004 0.000 2.147 5 K HA -0.200 4.121 4.320 0.001 0.000 0.205 5 K C 2.026 178.604 176.600 -0.037 0.000 1.049 5 K CA 1.246 57.538 56.287 0.008 0.000 0.936 5 K CB -0.255 32.260 32.500 0.026 0.000 0.722 5 K HN 0.240 nan 8.250 nan 0.000 0.446 6 R N 0.785 121.261 120.500 -0.039 0.000 2.316 6 R HA 0.182 4.523 4.340 0.001 0.000 0.202 6 R C 0.325 176.563 176.300 -0.102 0.000 1.029 6 R CA -0.089 55.976 56.100 -0.057 0.000 1.018 6 R CB -0.213 30.080 30.300 -0.012 0.000 0.888 6 R HN 0.199 nan 8.270 nan 0.000 0.471 7 L N 3.199 124.356 121.223 -0.111 0.000 2.490 7 L HA 0.073 4.413 4.340 0.001 0.000 0.274 7 L C -1.707 174.994 176.870 -0.281 0.000 1.201 7 L CA -1.544 53.226 54.840 -0.116 0.000 0.869 7 L CB 0.150 42.175 42.059 -0.057 0.000 1.123 7 L HN -0.060 nan 8.230 nan 0.000 0.484 8 P HA -0.025 nan 4.420 nan 0.000 0.268 8 P C -0.979 176.013 177.300 -0.514 0.000 1.204 8 P CA -0.060 62.831 63.100 -0.348 0.000 0.768 8 P CB 0.265 32.010 31.700 0.074 0.000 0.842 9 Y N 0.070 119.831 120.300 -0.899 0.000 2.550 9 Y HA 0.033 4.583 4.550 0.001 0.000 0.343 9 Y C 1.619 177.427 175.900 -0.153 0.000 1.245 9 Y CA -0.041 57.730 58.100 -0.548 0.000 1.462 9 Y CB 0.002 38.012 38.460 -0.750 0.000 1.340 9 Y HN 0.453 nan 8.280 nan 0.000 0.604 10 E N 4.911 125.178 120.200 0.113 0.000 2.376 10 E HA 0.104 4.455 4.350 0.001 0.000 0.266 10 E C -2.383 174.307 176.600 0.149 0.000 1.009 10 E CA -1.901 54.563 56.400 0.108 0.000 0.902 10 E CB 0.444 30.165 29.700 0.036 0.000 0.972 10 E HN 0.253 nan 8.360 nan 0.000 0.439 11 P HA -0.003 nan 4.420 nan 0.000 0.271 11 P C -0.778 176.439 177.300 -0.138 0.000 1.218 11 P CA -0.182 62.826 63.100 -0.152 0.000 0.780 11 P CB 0.848 32.458 31.700 -0.151 0.000 0.901 12 V N 2.122 121.915 119.914 -0.201 0.000 2.348 12 V HA 0.424 4.545 4.120 0.001 0.000 0.270 12 V C 0.954 176.982 176.094 -0.110 0.000 1.037 12 V CA -0.154 62.071 62.300 -0.125 0.000 0.872 12 V CB -0.014 31.741 31.823 -0.115 0.000 1.002 12 V HN 0.679 nan 8.190 nan 0.000 0.464 13 K N 2.563 122.921 120.400 -0.070 0.000 2.138 13 K HA 0.661 4.981 4.320 0.001 0.000 0.263 13 K C 1.244 177.827 176.600 -0.028 0.000 0.965 13 K CA -0.075 56.183 56.287 -0.048 0.000 0.868 13 K CB 1.204 33.683 32.500 -0.034 0.000 1.083 13 K HN 1.688 nan 8.250 nan 0.000 0.443 14 G N -0.007 108.786 108.800 -0.012 0.000 2.234 14 G HA2 -0.171 3.789 3.960 0.001 0.000 0.260 14 G HA3 -0.171 3.789 3.960 0.001 0.000 0.260 14 G C 0.178 175.077 174.900 -0.002 0.000 0.987 14 G CA 0.250 45.350 45.100 -0.001 0.000 0.625 14 G HN 0.769 nan 8.290 nan 0.000 0.532 15 L N 0.934 122.146 121.223 -0.019 0.000 2.490 15 L HA 0.501 4.841 4.340 0.001 0.000 0.274 15 L C 0.967 177.785 176.870 -0.087 0.000 1.201 15 L CA 0.623 55.430 54.840 -0.055 0.000 0.869 15 L CB 0.657 42.667 42.059 -0.081 0.000 1.123 15 L HN 0.275 nan 8.230 nan 0.000 0.484 16 L N 4.581 125.739 121.223 -0.107 0.000 2.332 16 L HA 0.553 4.894 4.340 0.001 0.000 0.269 16 L C -1.964 174.770 176.870 -0.227 0.000 1.016 16 L CA -2.044 52.711 54.840 -0.142 0.000 0.809 16 L CB 1.153 43.186 42.059 -0.043 0.000 1.280 16 L HN 0.460 nan 8.230 nan 0.000 0.447 17 P HA 0.186 nan 4.420 nan 0.000 0.271 17 P C -0.929 176.312 177.300 -0.098 0.000 1.216 17 P CA -0.192 62.797 63.100 -0.185 0.000 0.771 17 P CB 0.483 32.109 31.700 -0.124 0.000 0.864 18 R N 3.856 124.307 120.500 -0.081 0.000 2.615 18 R HA 0.312 4.652 4.340 0.001 0.000 0.270 18 R C -2.069 174.210 176.300 -0.035 0.000 1.081 18 R CA -1.578 54.492 56.100 -0.050 0.000 1.154 18 R CB -0.344 29.931 30.300 -0.042 0.000 1.063 18 R HN 0.380 nan 8.270 nan 0.000 0.519 19 P HA 0.006 nan 4.420 nan 0.000 0.268 19 P C -0.896 176.398 177.300 -0.010 0.000 1.205 19 P CA -0.056 63.034 63.100 -0.016 0.000 0.771 19 P CB 0.586 32.279 31.700 -0.011 0.000 0.858 20 A N 2.999 125.816 122.820 -0.006 0.000 2.498 20 A HA 0.273 4.593 4.320 0.001 0.000 0.239 20 A C -0.054 177.535 177.584 0.009 0.000 1.068 20 A CA -0.004 52.036 52.037 0.005 0.000 0.766 20 A CB -0.239 18.766 19.000 0.009 0.000 1.003 20 A HN 0.384 nan 8.150 nan 0.000 0.497 21 V N 2.863 122.786 119.914 0.015 0.000 2.357 21 V HA 0.707 4.827 4.120 0.001 0.000 0.284 21 V C 0.798 176.905 176.094 0.021 0.000 1.018 21 V CA 0.795 63.103 62.300 0.014 0.000 0.841 21 V CB -0.017 31.812 31.823 0.010 0.000 0.991 21 V HN 2.013 nan 8.190 nan 0.000 0.437 22 G N 4.197 113.009 108.800 0.020 0.000 2.352 22 G HA2 0.033 3.994 3.960 0.001 0.000 0.324 22 G HA3 0.033 3.994 3.960 0.001 0.000 0.324 22 G C -0.204 174.713 174.900 0.028 0.000 1.249 22 G CA -0.341 44.773 45.100 0.023 0.000 1.053 22 G HN 1.165 nan 8.290 nan 0.000 0.492 23 T N -1.968 112.605 114.554 0.033 0.000 2.744 23 T HA 0.610 4.961 4.350 0.001 0.000 0.291 23 T C 0.495 175.235 174.700 0.066 0.000 0.957 23 T CA 0.699 62.821 62.100 0.037 0.000 1.002 23 T CB 1.603 70.487 68.868 0.027 0.000 0.919 23 T HN 1.752 nan 8.240 nan 0.000 0.468 24 S N 3.701 119.442 115.700 0.067 0.000 3.940 24 S HA 0.151 4.622 4.470 0.001 0.000 0.210 24 S C 0.301 174.966 174.600 0.107 0.000 1.419 24 S CA -0.741 57.518 58.200 0.098 0.000 0.912 24 S CB -0.586 62.636 63.200 0.036 0.000 1.489 24 S HN 0.690 nan 8.310 nan 0.000 0.469 25 E N 1.868 122.164 120.200 0.161 0.000 2.398 25 E HA 0.034 4.385 4.350 0.001 0.000 0.263 25 E C 1.098 177.807 176.600 0.182 0.000 1.046 25 E CA -0.157 56.323 56.400 0.133 0.000 0.908 25 E CB 0.464 30.223 29.700 0.097 0.000 0.963 25 E HN 0.583 nan 8.360 nan 0.000 0.431 26 R N 1.313 121.873 120.500 0.101 0.000 2.096 26 R HA -0.047 4.293 4.340 0.001 0.000 0.235 26 R C 0.220 176.601 176.300 0.135 0.000 1.127 26 R CA 0.934 57.081 56.100 0.078 0.000 0.968 26 R CB 0.392 30.710 30.300 0.030 0.000 0.861 26 R HN 0.271 nan 8.270 nan 0.000 0.440 27 V N 1.219 121.205 119.914 0.120 0.000 2.686 27 V HA 0.346 4.466 4.120 0.001 0.000 0.306 27 V C -0.666 175.452 176.094 0.040 0.000 1.065 27 V CA -0.756 61.599 62.300 0.092 0.000 0.894 27 V CB 2.135 33.972 31.823 0.024 0.000 1.004 27 V HN 0.072 nan 8.190 nan 0.000 0.424 28 I N 3.190 123.742 120.570 -0.030 0.000 2.355 28 I HA 0.348 4.518 4.170 0.001 0.000 0.288 28 I C 0.333 176.391 176.117 -0.097 0.000 0.999 28 I CA -0.157 61.072 61.300 -0.118 0.000 1.163 28 I CB 1.856 39.685 38.000 -0.286 0.000 1.316 28 I HN 0.542 nan 8.210 nan 0.000 0.454 29 T N 7.300 121.814 114.554 -0.067 0.000 2.869 29 T HA 0.491 4.842 4.350 0.001 0.000 0.295 29 T C -0.006 174.647 174.700 -0.078 0.000 0.987 29 T CA -0.209 61.858 62.100 -0.055 0.000 1.109 29 T CB 0.680 69.534 68.868 -0.022 0.000 0.932 29 T HN 0.278 nan 8.240 nan 0.000 0.518 30 L N 5.286 126.444 121.223 -0.107 0.000 2.334 30 L HA 0.504 4.844 4.340 0.001 0.000 0.276 30 L C -1.869 175.014 176.870 0.023 0.000 1.014 30 L CA -2.392 52.370 54.840 -0.129 0.000 0.815 30 L CB 1.547 43.348 42.059 -0.429 0.000 1.268 30 L HN 0.415 nan 8.230 nan 0.000 0.428 31 P HA 0.098 nan 4.420 nan 0.000 0.274 31 P C -0.811 176.569 177.300 0.132 0.000 1.237 31 P CA -0.492 62.652 63.100 0.073 0.000 0.793 31 P CB 0.626 32.343 31.700 0.029 0.000 0.977 32 E N 2.018 122.245 120.200 0.044 0.000 2.415 32 E HA 0.064 4.414 4.350 0.001 0.000 0.263 32 E C -1.649 174.855 176.600 -0.160 0.000 0.995 32 E CA -1.090 55.270 56.400 -0.066 0.000 0.915 32 E CB -0.151 29.494 29.700 -0.093 0.000 0.951 32 E HN 0.390 nan 8.360 nan 0.000 0.449 33 P HA 0.070 nan 4.420 nan 0.000 0.275 33 P C -0.663 176.385 177.300 -0.419 0.000 1.228 33 P CA -0.333 62.497 63.100 -0.451 0.000 0.786 33 P CB 0.706 31.855 31.700 -0.918 0.000 0.927 34 D N 1.644 121.880 120.400 -0.273 0.000 2.399 34 D HA 0.051 4.691 4.640 0.001 0.000 0.241 34 D C 1.484 177.635 176.300 -0.249 0.000 1.133 34 D CA 0.217 54.105 54.000 -0.187 0.000 0.890 34 D CB 0.899 41.654 40.800 -0.074 0.000 1.201 34 D HN 0.421 nan 8.370 nan 0.000 0.432 35 R N -0.234 120.167 120.500 -0.164 0.000 2.276 35 R HA 0.065 4.405 4.340 0.001 0.000 0.195 35 R C 1.683 177.964 176.300 -0.032 0.000 0.908 35 R CA 0.120 56.146 56.100 -0.123 0.000 1.083 35 R CB -0.456 29.770 30.300 -0.123 0.000 1.182 35 R HN 0.457 nan 8.270 nan 0.000 0.608 36 T N -0.142 114.397 114.554 -0.025 0.000 2.824 36 T HA 0.027 4.377 4.350 0.001 0.000 0.238 36 T C 1.369 176.079 174.700 0.017 0.000 1.067 36 T CA 0.479 62.579 62.100 0.001 0.000 1.286 36 T CB -0.475 68.391 68.868 -0.004 0.000 0.980 36 T HN 0.072 nan 8.240 nan 0.000 0.414 37 S N 0.245 115.953 115.700 0.013 0.000 2.608 37 S HA 0.554 5.024 4.470 0.001 0.000 0.261 37 S C 0.408 175.032 174.600 0.041 0.000 1.314 37 S CA 0.325 58.539 58.200 0.024 0.000 0.992 37 S CB -0.147 63.063 63.200 0.015 0.000 0.935 37 S HN 1.334 nan 8.310 nan 0.000 0.564 44 T N 0.700 115.320 114.554 0.110 0.000 2.821 44 T HA 0.098 4.448 4.350 0.001 0.000 0.267 44 T C 2.440 177.175 174.700 0.060 0.000 1.046 44 T CA 1.403 63.551 62.100 0.080 0.000 1.139 44 T CB -0.259 68.646 68.868 0.062 0.000 0.871 44 T HN 0.171 nan 8.240 nan 0.000 0.454 45 L N -1.300 119.932 121.223 0.015 0.000 2.083 45 L HA 0.050 4.390 4.340 0.001 0.000 0.209 45 L C 2.695 179.492 176.870 -0.121 0.000 1.083 45 L CA 1.422 56.204 54.840 -0.096 0.000 0.752 45 L CB -0.593 41.350 42.059 -0.194 0.000 0.899 45 L HN 0.316 nan 8.230 nan 0.000 0.433 46 W N -0.146 121.149 121.300 -0.008 0.000 2.363 46 W HA -0.153 4.508 4.660 0.001 0.000 0.296 46 W C 2.051 178.564 176.519 -0.009 0.000 1.212 46 W CA 0.614 57.953 57.345 -0.009 0.000 1.260 46 W CB -0.079 29.377 29.460 -0.006 0.000 1.131 46 W HN 0.039 nan 8.180 nan 0.000 0.530 47 L N 0.268 121.619 121.223 0.213 0.000 2.607 47 L HA 0.176 4.517 4.340 0.001 0.000 0.228 47 L C 1.325 178.246 176.870 0.084 0.000 1.123 47 L CA -0.195 54.725 54.840 0.133 0.000 0.890 47 L CB -0.453 41.670 42.059 0.107 0.000 1.103 47 L HN -0.294 nan 8.230 nan 0.000 0.468 48 R N 3.466 123.994 120.500 0.047 0.000 2.421 48 R HA 0.154 4.494 4.340 0.001 0.000 0.305 48 R C -0.470 175.808 176.300 -0.037 0.000 1.039 48 R CA 0.547 56.646 56.100 -0.001 0.000 1.003 48 R CB 0.133 30.389 30.300 -0.073 0.000 0.959 48 R HN 0.377 nan 8.270 nan 0.000 0.427 49 K N 0.776 121.183 120.400 0.012 0.000 2.578 49 K HA 0.365 4.685 4.320 0.001 0.000 0.287 49 K C -1.264 175.441 176.600 0.176 0.000 1.010 49 K CA -0.892 55.412 56.287 0.028 0.000 0.889 49 K CB 0.815 33.350 32.500 0.057 0.000 1.514 49 K HN 0.237 nan 8.250 nan 0.000 0.424 50 S N 0.509 116.314 115.700 0.175 0.000 2.489 50 S HA 0.507 4.977 4.470 0.001 0.000 0.291 50 S C -0.952 173.741 174.600 0.156 0.000 1.151 50 S CA -0.520 57.852 58.200 0.287 0.000 1.082 50 S CB 1.486 64.845 63.200 0.265 0.000 1.019 50 S HN 0.503 nan 8.310 nan 0.000 0.492 51 T N 2.694 117.333 114.554 0.142 0.000 2.841 51 T HA 0.457 4.807 4.350 0.001 0.000 0.283 51 T C 0.661 175.282 174.700 -0.132 0.000 1.000 51 T CA -0.804 61.259 62.100 -0.061 0.000 0.977 51 T CB 1.649 70.432 68.868 -0.141 0.000 0.979 51 T HN 0.496 nan 8.240 nan 0.000 0.446 52 R N 0.252 120.590 120.500 -0.270 0.000 2.469 52 R HA 0.209 4.550 4.340 0.001 0.000 0.250 52 R C -0.142 176.004 176.300 -0.256 0.000 0.909 52 R CA -0.052 55.973 56.100 -0.126 0.000 1.050 52 R CB 1.004 31.325 30.300 0.034 0.000 1.256 52 R HN 0.415 nan 8.270 nan 0.000 0.550 53 E N 0.422 120.300 120.200 -0.536 0.000 2.176 53 E HA 0.449 4.800 4.350 0.001 0.000 0.267 53 E C -1.285 174.938 176.600 -0.629 0.000 0.893 53 E CA -0.481 55.714 56.400 -0.341 0.000 0.761 53 E CB 1.813 31.429 29.700 -0.140 0.000 1.133 53 E HN 0.056 nan 8.360 nan 0.000 0.409 54 F N 0.363 120.333 119.950 0.033 0.000 2.577 54 F HA 0.466 4.993 4.527 0.001 0.000 0.318 54 F C 0.455 176.270 175.800 0.025 0.000 1.065 54 F CA -1.325 56.692 58.000 0.028 0.000 0.929 54 F CB 1.652 40.667 39.000 0.026 0.000 1.237 54 F HN 0.384 nan 8.300 nan 0.000 0.468 55 D N 0.471 121.004 120.400 0.222 0.000 2.341 55 D HA 0.141 4.781 4.640 0.001 0.000 0.245 55 D C 0.477 176.858 176.300 0.136 0.000 1.106 55 D CA -0.076 54.006 54.000 0.135 0.000 0.905 55 D CB 1.040 41.896 40.800 0.094 0.000 1.202 55 D HN 0.338 nan 8.370 nan 0.000 0.426 56 Q N 0.719 120.572 119.800 0.088 0.000 2.403 56 Q HA -0.028 4.312 4.340 0.001 0.000 0.203 56 Q C 0.113 176.136 176.000 0.039 0.000 0.932 56 Q CA 0.152 55.990 55.803 0.058 0.000 0.945 56 Q CB -0.274 28.491 28.738 0.046 0.000 1.045 56 Q HN 0.491 nan 8.270 nan 0.000 0.511 57 Q N 2.743 122.569 119.800 0.043 0.000 2.263 57 Q HA 0.076 4.417 4.340 0.001 0.000 0.289 57 Q C -2.279 173.735 176.000 0.024 0.000 1.061 57 Q CA -1.205 54.617 55.803 0.031 0.000 0.927 57 Q CB 0.206 28.964 28.738 0.033 0.000 1.154 57 Q HN 0.201 nan 8.270 nan 0.000 0.378 58 P HA 0.126 nan 4.420 nan 0.000 0.270 58 P C -0.631 176.674 177.300 0.009 0.000 1.223 58 P CA -0.429 62.672 63.100 0.002 0.000 0.785 58 P CB 0.502 32.199 31.700 -0.005 0.000 0.923 59 L N 3.553 124.779 121.223 0.005 0.000 2.426 59 L HA 0.260 4.601 4.340 0.001 0.000 0.271 59 L C -1.560 175.316 176.870 0.011 0.000 1.169 59 L CA -1.051 53.801 54.840 0.020 0.000 0.836 59 L CB -1.167 40.907 42.059 0.025 0.000 1.112 59 L HN 0.352 nan 8.230 nan 0.000 0.465 60 P HA 0.003 nan 4.420 nan 0.000 0.270 60 P C 0.826 178.129 177.300 0.005 0.000 1.223 60 P CA -0.537 62.571 63.100 0.013 0.000 0.785 60 P CB 0.677 32.390 31.700 0.023 0.000 0.923 61 L N 1.853 123.070 121.223 -0.008 0.000 2.081 61 L HA -0.194 4.146 4.340 0.001 0.000 0.212 61 L C 2.417 179.282 176.870 -0.008 0.000 1.080 61 L CA 1.992 56.818 54.840 -0.023 0.000 0.754 61 L CB -0.934 41.108 42.059 -0.029 0.000 0.893 61 L HN 0.418 nan 8.230 nan 0.000 0.433 62 K N -1.154 119.254 120.400 0.013 0.000 2.063 62 K HA -0.232 4.088 4.320 0.001 0.000 0.208 62 K C 2.083 178.713 176.600 0.049 0.000 1.048 62 K CA 1.888 58.193 56.287 0.030 0.000 0.928 62 K CB -0.099 32.424 32.500 0.038 0.000 0.713 62 K HN 0.519 nan 8.250 nan 0.000 0.442 63 Q N 0.181 120.025 119.800 0.074 0.000 2.083 63 Q HA -0.139 4.202 4.340 0.001 0.000 0.198 63 Q C 2.161 178.181 176.000 0.033 0.000 0.969 63 Q CA 0.989 56.872 55.803 0.134 0.000 0.838 63 Q CB -0.086 28.758 28.738 0.177 0.000 0.900 63 Q HN 0.230 nan 8.270 nan 0.000 0.436 64 L N 0.626 121.845 121.223 -0.007 0.000 2.042 64 L HA -0.215 4.125 4.340 0.001 0.000 0.210 64 L C 2.381 179.187 176.870 -0.107 0.000 1.076 64 L CA 2.065 56.864 54.840 -0.067 0.000 0.749 64 L CB -0.904 41.106 42.059 -0.082 0.000 0.893 64 L HN 0.100 nan 8.230 nan 0.000 0.432 65 S N -0.810 114.855 115.700 -0.059 0.000 2.348 65 S HA -0.234 4.236 4.470 0.001 0.000 0.221 65 S C 1.899 176.534 174.600 0.058 0.000 1.033 65 S CA 1.673 59.886 58.200 0.022 0.000 1.010 65 S CB -0.366 62.901 63.200 0.110 0.000 0.891 65 S HN 0.653 nan 8.310 nan 0.000 0.442 66 E N 0.306 120.457 120.200 -0.082 0.000 2.110 66 E HA -0.134 4.217 4.350 0.001 0.000 0.193 66 E C 2.094 178.359 176.600 -0.558 0.000 0.988 66 E CA 1.213 57.467 56.400 -0.245 0.000 0.804 66 E CB -0.298 29.249 29.700 -0.254 0.000 0.745 66 E HN 0.446 nan 8.360 nan 0.000 0.458 67 L N 1.069 121.874 121.223 -0.697 0.000 1.994 67 L HA -0.187 4.153 4.340 0.001 0.000 0.208 67 L C 2.062 178.759 176.870 -0.288 0.000 1.071 67 L CA 1.645 56.170 54.840 -0.524 0.000 0.745 67 L CB -0.418 41.513 42.059 -0.214 0.000 0.892 67 L HN 0.100 nan 8.230 nan 0.000 0.431 68 L N -1.946 119.095 121.223 -0.303 0.000 2.046 68 L HA -0.244 4.096 4.340 0.001 0.000 0.208 68 L C 2.432 179.043 176.870 -0.432 0.000 1.077 68 L CA 1.830 56.352 54.840 -0.530 0.000 0.747 68 L CB -0.811 40.728 42.059 -0.867 0.000 0.896 68 L HN 0.531 nan 8.230 nan 0.000 0.432 69 W N 0.756 121.899 121.300 -0.263 0.000 2.355 69 W HA -0.232 4.429 4.660 0.001 0.000 0.309 69 W C 2.547 179.012 176.519 -0.090 0.000 1.206 69 W CA 1.883 59.175 57.345 -0.088 0.000 1.284 69 W CB -0.191 29.207 29.460 -0.105 0.000 1.145 69 W HN 0.123 nan 8.180 nan 0.000 0.502 70 A N 0.797 123.572 122.820 -0.075 0.000 1.873 70 A HA -0.154 4.167 4.320 0.001 0.000 0.218 70 A C 2.106 179.561 177.584 -0.215 0.000 1.193 70 A CA 2.977 54.908 52.037 -0.177 0.000 0.629 70 A CB -1.620 17.379 19.000 -0.002 0.000 0.826 70 A HN 0.448 nan 8.150 nan 0.000 0.447 71 A N -1.402 121.339 122.820 -0.131 0.000 1.898 71 A HA 0.334 4.655 4.320 0.001 0.000 0.216 71 A C 2.024 179.591 177.584 -0.028 0.000 1.181 71 A CA 2.206 54.232 52.037 -0.020 0.000 0.620 71 A CB -0.448 18.592 19.000 0.066 0.000 0.819 71 A HN 1.392 nan 8.150 nan 0.000 0.442 72 A N -1.602 121.166 122.820 -0.086 0.000 2.671 72 A HA 0.538 4.859 4.320 0.001 0.000 0.265 72 A C 1.064 178.702 177.584 0.091 0.000 1.148 72 A CA 0.613 52.682 52.037 0.053 0.000 0.977 72 A CB -0.480 18.651 19.000 0.219 0.000 1.242 72 A HN 0.834 nan 8.150 nan 0.000 0.591 73 G N -0.322 108.387 108.800 -0.152 0.000 2.606 73 G HA2 0.444 4.404 3.960 0.001 0.000 0.252 73 G HA3 0.444 4.404 3.960 0.001 0.000 0.252 73 G C -0.139 174.649 174.900 -0.187 0.000 1.206 73 G CA -0.149 44.859 45.100 -0.154 0.000 0.861 73 G HN 0.278 nan 8.290 nan 0.000 0.561 74 V N 1.979 121.929 119.914 0.060 0.000 2.488 74 V HA 0.087 4.208 4.120 0.001 0.000 0.277 74 V C 0.770 176.990 176.094 0.210 0.000 1.046 74 V CA -0.132 62.215 62.300 0.079 0.000 0.986 74 V CB 1.175 33.045 31.823 0.079 0.000 0.989 74 V HN 0.916 nan 8.190 nan 0.000 0.475 75 N N 4.216 122.981 118.700 0.108 0.000 2.197 75 N HA 0.097 4.838 4.740 0.001 0.000 0.201 75 N C 0.336 175.925 175.510 0.132 0.000 1.148 75 N CA -0.177 52.998 53.050 0.208 0.000 0.883 75 N CB 0.533 39.088 38.487 0.113 0.000 1.012 75 N HN 0.587 nan 8.380 nan 0.000 0.507 76 R N 0.283 120.827 120.500 0.073 0.000 2.500 76 R HA 0.257 4.598 4.340 0.001 0.000 0.299 76 R C 0.624 176.942 176.300 0.031 0.000 1.038 76 R CA -0.170 55.958 56.100 0.046 0.000 0.903 76 R CB 1.589 31.905 30.300 0.027 0.000 1.177 76 R HN 0.187 nan 8.270 nan 0.000 0.455 77 S N 3.189 118.905 115.700 0.027 0.000 2.356 77 S HA -0.132 4.339 4.470 0.001 0.000 0.223 77 S C 0.989 175.590 174.600 0.001 0.000 1.032 77 S CA 0.542 58.748 58.200 0.010 0.000 1.005 77 S CB -0.130 63.073 63.200 0.005 0.000 0.867 77 S HN 0.432 nan 8.310 nan 0.000 0.449 78 L N 3.099 124.325 121.223 0.004 0.000 2.597 78 L HA 0.478 4.819 4.340 0.001 0.000 0.271 78 L C 1.274 178.144 176.870 -0.000 0.000 1.157 78 L CA 1.058 55.899 54.840 0.001 0.000 0.928 78 L CB -0.541 41.520 42.059 0.003 0.000 1.216 78 L HN 0.636 nan 8.230 nan 0.000 0.481 79 G N 3.004 111.801 108.800 -0.004 0.000 2.179 79 G HA2 -0.194 3.766 3.960 0.001 0.000 0.260 79 G HA3 -0.194 3.766 3.960 0.001 0.000 0.260 79 G C 1.074 175.969 174.900 -0.008 0.000 0.977 79 G CA 0.291 45.388 45.100 -0.005 0.000 0.641 79 G HN 2.007 nan 8.290 nan 0.000 0.533 80 G N -0.416 108.379 108.800 -0.009 0.000 2.305 80 G HA2 0.208 4.169 3.960 0.001 0.000 0.287 80 G HA3 0.208 4.169 3.960 0.001 0.000 0.287 80 G C 1.274 176.169 174.900 -0.009 0.000 1.036 80 G CA 0.919 46.012 45.100 -0.012 0.000 0.887 80 G HN 2.104 nan 8.290 nan 0.000 0.505 81 G N -0.597 108.201 108.800 -0.004 0.000 2.484 81 G HA2 0.459 4.420 3.960 0.001 0.000 0.235 81 G HA3 0.459 4.420 3.960 0.001 0.000 0.235 81 G C 0.466 175.353 174.900 -0.022 0.000 1.282 81 G CA -0.303 44.791 45.100 -0.010 0.000 0.857 81 G HN 0.476 nan 8.290 nan 0.000 0.571 82 R N 0.358 120.831 120.500 -0.044 0.000 2.856 82 R HA 0.385 4.726 4.340 0.001 0.000 0.258 82 R C 1.624 177.841 176.300 -0.138 0.000 1.066 82 R CA -0.250 55.798 56.100 -0.087 0.000 1.045 82 R CB 0.336 30.598 30.300 -0.064 0.000 1.178 82 R HN 0.649 nan 8.270 nan 0.000 0.499 83 T N -2.247 112.154 114.554 -0.255 0.000 3.007 83 T HA 0.116 4.467 4.350 0.001 0.000 0.270 83 T C 0.819 175.412 174.700 -0.179 0.000 1.107 83 T CA 0.661 62.575 62.100 -0.309 0.000 1.118 83 T CB 0.091 68.608 68.868 -0.585 0.000 0.889 83 T HN 0.576 nan 8.240 nan 0.000 0.506 84 A N 2.203 124.947 122.820 -0.127 0.000 2.401 84 A HA 0.761 5.081 4.320 0.001 0.000 0.310 84 A C -2.566 174.978 177.584 -0.067 0.000 1.075 84 A CA -2.047 49.940 52.037 -0.083 0.000 0.746 84 A CB 1.167 20.129 19.000 -0.062 0.000 1.277 84 A HN 0.233 nan 8.150 nan 0.000 0.425 85 P HA 0.465 nan 4.420 nan 0.000 0.274 85 P C -0.462 176.795 177.300 -0.071 0.000 1.256 85 P CA -0.090 62.968 63.100 -0.071 0.000 0.795 85 P CB 1.129 32.779 31.700 -0.084 0.000 1.038 86 S N -1.109 114.544 115.700 -0.079 0.000 2.535 86 S HA 0.497 4.967 4.470 0.001 0.000 0.272 86 S C -3.104 171.424 174.600 -0.120 0.000 1.149 86 S CA -1.315 56.837 58.200 -0.080 0.000 0.888 86 S CB 1.145 64.328 63.200 -0.029 0.000 1.110 86 S HN 0.351 nan 8.310 nan 0.000 0.463 87 P HA 0.099 nan 4.420 nan 0.000 0.264 87 P C -0.423 176.828 177.300 -0.082 0.000 1.193 87 P CA 0.616 63.524 63.100 -0.320 0.000 0.763 87 P CB -0.327 31.114 31.700 -0.432 0.000 0.810 88 Y N 2.178 122.424 120.300 -0.090 0.000 4.705 88 Y HA -0.261 4.290 4.550 0.001 0.000 0.226 88 Y C 1.760 177.641 175.900 -0.033 0.000 1.039 88 Y CA 1.748 59.823 58.100 -0.040 0.000 1.968 88 Y CB -2.607 35.850 38.460 -0.005 0.000 1.614 88 Y HN 0.803 nan 8.280 nan 0.000 0.619 89 G N -1.062 107.791 108.800 0.088 0.000 2.189 89 G HA2 -0.331 3.629 3.960 0.001 0.000 0.267 89 G HA3 -0.331 3.629 3.960 0.001 0.000 0.267 89 G C 0.204 175.132 174.900 0.047 0.000 0.975 89 G CA 0.480 45.607 45.100 0.046 0.000 0.644 89 G HN 0.431 nan 8.290 nan 0.000 0.537 90 E N 0.819 121.064 120.200 0.076 0.000 2.383 90 E HA 0.300 4.650 4.350 0.001 0.000 0.264 90 E C 0.214 176.841 176.600 0.044 0.000 1.050 90 E CA 0.184 56.624 56.400 0.066 0.000 0.896 90 E CB 0.600 30.360 29.700 0.101 0.000 0.982 90 E HN 0.164 nan 8.360 nan 0.000 0.424 91 T N 1.937 116.513 114.554 0.037 0.000 3.185 91 T HA 0.099 4.449 4.350 0.001 0.000 0.287 91 T C 1.523 176.249 174.700 0.043 0.000 1.051 91 T CA -0.271 61.849 62.100 0.034 0.000 1.051 91 T CB -0.286 68.598 68.868 0.027 0.000 1.034 91 T HN 0.373 nan 8.240 nan 0.000 0.685 92 V N 0.511 120.450 119.914 0.042 0.000 2.719 92 V HA 0.231 4.351 4.120 0.001 0.000 0.252 92 V C 0.703 176.828 176.094 0.050 0.000 1.065 92 V CA 0.696 63.018 62.300 0.037 0.000 1.086 92 V CB -0.263 31.577 31.823 0.029 0.000 0.700 92 V HN 0.529 nan 8.190 nan 0.000 0.467 93 I N 2.021 122.638 120.570 0.079 0.000 2.378 93 I HA 0.595 4.765 4.170 0.001 0.000 0.291 93 I C -1.056 175.144 176.117 0.139 0.000 0.992 93 I CA -0.369 61.010 61.300 0.132 0.000 1.154 93 I CB 1.337 39.444 38.000 0.178 0.000 1.315 93 I HN 0.233 nan 8.210 nan 0.000 0.448 94 D N 5.369 125.864 120.400 0.160 0.000 2.192 94 D HA 0.401 5.042 4.640 0.001 0.000 0.246 94 D C -0.416 175.958 176.300 0.124 0.000 1.042 94 D CA -0.262 53.804 54.000 0.110 0.000 0.847 94 D CB 2.889 43.750 40.800 0.102 0.000 1.186 94 D HN 0.040 nan 8.370 nan 0.000 0.461 95 V N 3.079 123.000 119.914 0.012 0.000 2.394 95 V HA 0.263 4.384 4.120 0.001 0.000 0.282 95 V C -0.622 175.390 176.094 -0.137 0.000 1.031 95 V CA -0.534 61.712 62.300 -0.091 0.000 0.881 95 V CB 0.329 32.064 31.823 -0.147 0.000 0.982 95 V HN 0.387 nan 8.190 nan 0.000 0.451 96 Y N 2.970 123.199 120.300 -0.118 0.000 2.457 96 Y HA 0.699 5.250 4.550 0.001 0.000 0.333 96 Y C 0.075 175.924 175.900 -0.084 0.000 1.119 96 Y CA -0.833 57.240 58.100 -0.045 0.000 1.143 96 Y CB 2.159 40.602 38.460 -0.028 0.000 1.230 96 Y HN 0.348 nan 8.280 nan 0.000 0.469 97 V N 1.965 121.963 119.914 0.140 0.000 2.483 97 V HA 0.644 4.765 4.120 0.001 0.000 0.297 97 V C -0.505 175.664 176.094 0.125 0.000 1.027 97 V CA -1.229 61.111 62.300 0.066 0.000 0.855 97 V CB 1.311 33.146 31.823 0.021 0.000 0.995 97 V HN 0.864 nan 8.190 nan 0.000 0.424 98 A N 6.605 129.463 122.820 0.063 0.000 2.316 98 A HA 0.798 5.118 4.320 0.001 0.000 0.311 98 A C -0.477 177.134 177.584 0.046 0.000 1.339 98 A CA -0.156 51.917 52.037 0.061 0.000 0.960 98 A CB -0.008 19.003 19.000 0.019 0.000 1.152 98 A HN 0.811 nan 8.150 nan 0.000 0.547 99 L N 3.376 124.656 121.223 0.094 0.000 2.332 99 L HA 0.425 4.765 4.340 0.001 0.000 0.269 99 L C -1.470 175.435 176.870 0.057 0.000 1.016 99 L CA -2.255 52.622 54.840 0.061 0.000 0.809 99 L CB 1.949 44.052 42.059 0.074 0.000 1.280 99 L HN 0.374 nan 8.230 nan 0.000 0.447 100 P HA -0.136 nan 4.420 nan 0.000 0.218 100 P C 0.872 178.199 177.300 0.045 0.000 1.148 100 P CA 1.059 64.174 63.100 0.025 0.000 0.822 100 P CB 0.198 31.905 31.700 0.012 0.000 0.784 101 A N -1.329 121.537 122.820 0.078 0.000 2.208 101 A HA 0.468 4.789 4.320 0.001 0.000 0.209 101 A C 1.087 178.762 177.584 0.152 0.000 1.161 101 A CA 1.045 53.147 52.037 0.107 0.000 0.782 101 A CB -0.628 18.442 19.000 0.116 0.000 0.816 101 A HN 0.331 nan 8.150 nan 0.000 0.477 102 G N -1.852 107.049 108.800 0.168 0.000 2.347 102 G HA2 0.407 4.367 3.960 0.001 0.000 0.303 102 G HA3 0.407 4.367 3.960 0.001 0.000 0.303 102 G C -1.509 173.439 174.900 0.079 0.000 1.481 102 G CA -0.525 44.609 45.100 0.057 0.000 0.914 102 G HN 0.711 nan 8.290 nan 0.000 0.638 103 L N 0.751 121.923 121.223 -0.085 0.000 2.276 103 L HA 0.829 5.170 4.340 0.001 0.000 0.286 103 L C -1.108 175.675 176.870 -0.145 0.000 1.061 103 L CA -0.789 54.054 54.840 0.004 0.000 0.807 103 L CB 0.187 42.255 42.059 0.014 0.000 1.177 103 L HN 0.516 nan 8.230 nan 0.000 0.429 104 Y N 3.893 124.246 120.300 0.088 0.000 2.524 104 Y HA 0.596 5.146 4.550 0.001 0.000 0.344 104 Y C -0.064 175.833 175.900 -0.006 0.000 1.012 104 Y CA -0.731 57.398 58.100 0.047 0.000 1.068 104 Y CB 1.549 40.012 38.460 0.006 0.000 1.249 104 Y HN 0.498 nan 8.280 nan 0.000 0.468 105 R N 1.766 122.261 120.500 -0.009 0.000 2.338 105 R HA 0.294 4.634 4.340 0.001 0.000 0.317 105 R C -1.614 174.621 176.300 -0.109 0.000 0.968 105 R CA -0.751 55.113 56.100 -0.393 0.000 0.849 105 R CB 0.650 30.585 30.300 -0.608 0.000 1.128 105 R HN 0.757 nan 8.270 nan 0.000 0.448 106 Y N 3.618 123.781 120.300 -0.229 0.000 2.402 106 Y HA 0.111 4.662 4.550 0.001 0.000 0.333 106 Y C -0.608 175.236 175.900 -0.095 0.000 1.076 106 Y CA -0.347 57.678 58.100 -0.125 0.000 1.299 106 Y CB 0.796 39.190 38.460 -0.109 0.000 1.197 106 Y HN 0.542 nan 8.280 nan 0.000 0.517 107 D N 8.662 128.697 120.400 -0.608 0.000 2.412 107 D HA 0.297 4.937 4.640 0.001 0.000 0.224 107 D C -2.235 173.578 176.300 -0.812 0.000 1.093 107 D CA -2.638 51.072 54.000 -0.483 0.000 0.850 107 D CB 1.877 42.567 40.800 -0.184 0.000 1.046 107 D HN 0.330 nan 8.370 nan 0.000 0.507 108 P HA -0.103 nan 4.420 nan 0.000 0.217 108 P C 1.569 178.774 177.300 -0.159 0.000 1.151 108 P CA 0.369 63.224 63.100 -0.408 0.000 0.828 108 P CB 0.445 32.081 31.700 -0.106 0.000 0.788 109 V N -0.430 119.376 119.914 -0.181 0.000 2.407 109 V HA -0.216 3.905 4.120 0.001 0.000 0.248 109 V C 1.912 177.787 176.094 -0.364 0.000 1.055 109 V CA 1.828 63.976 62.300 -0.252 0.000 1.049 109 V CB -1.240 30.396 31.823 -0.311 0.000 0.662 109 V HN 0.307 nan 8.190 nan 0.000 0.455 110 H N -1.959 117.081 119.070 -0.049 0.000 2.652 110 H HA 0.169 4.725 4.556 0.001 0.000 0.274 110 H C 0.806 176.161 175.328 0.045 0.000 1.021 110 H CA 0.307 56.349 56.048 -0.010 0.000 1.187 110 H CB -0.037 29.702 29.762 -0.039 0.000 1.505 110 H HN 0.584 nan 8.280 nan 0.000 0.530 111 H N 0.676 119.726 119.070 -0.033 0.000 2.592 111 H HA -0.183 4.374 4.556 0.001 0.000 0.323 111 H C -0.381 175.006 175.328 0.098 0.000 1.117 111 H CA 0.126 56.210 56.048 0.060 0.000 1.120 111 H CB -1.650 28.207 29.762 0.158 0.000 1.561 111 H HN 0.560 nan 8.280 nan 0.000 0.409 112 C N -0.277 118.965 119.300 -0.097 0.000 3.291 112 C HA 0.771 5.232 4.460 0.001 0.000 0.316 112 C C -0.194 174.775 174.990 -0.036 0.000 1.391 112 C CA -1.468 57.504 59.018 -0.077 0.000 1.394 112 C CB 1.359 29.078 27.740 -0.035 0.000 1.744 112 C HN 0.432 nan 8.230 nan 0.000 0.461 113 L N 1.585 122.798 121.223 -0.016 0.000 2.296 113 L HA 0.580 4.921 4.340 0.001 0.000 0.286 113 L C -0.092 176.885 176.870 0.179 0.000 1.023 113 L CA -0.013 54.860 54.840 0.055 0.000 0.812 113 L CB 1.374 43.351 42.059 -0.137 0.000 1.223 113 L HN 0.755 nan 8.230 nan 0.000 0.421 114 E N 3.059 123.389 120.200 0.217 0.000 2.158 114 E HA 0.300 4.650 4.350 0.001 0.000 0.271 114 E C -0.977 175.698 176.600 0.125 0.000 0.911 114 E CA -1.079 55.415 56.400 0.156 0.000 0.767 114 E CB 2.784 32.501 29.700 0.027 0.000 1.120 114 E HN 0.276 nan 8.360 nan 0.000 0.405 115 L N 3.553 124.755 121.223 -0.035 0.000 2.513 115 L HA -0.007 4.333 4.340 0.001 0.000 0.272 115 L C 0.858 177.600 176.870 -0.214 0.000 1.187 115 L CA 0.797 55.367 54.840 -0.449 0.000 0.895 115 L CB 0.503 42.335 42.059 -0.379 0.000 1.147 115 L HN 0.443 nan 8.230 nan 0.000 0.483 116 K N 4.133 124.410 120.400 -0.205 0.000 2.262 116 K HA 0.274 4.594 4.320 0.001 0.000 0.200 116 K C 0.121 176.680 176.600 -0.069 0.000 1.058 116 K CA 0.610 56.877 56.287 -0.034 0.000 0.974 116 K CB 0.299 32.888 32.500 0.148 0.000 0.910 116 K HN 0.634 nan 8.250 nan 0.000 0.484 117 R N -0.382 120.040 120.500 -0.129 0.000 2.515 117 R HA 0.473 4.814 4.340 0.001 0.000 0.278 117 R C -1.594 174.628 176.300 -0.130 0.000 1.107 117 R CA -0.288 55.752 56.100 -0.100 0.000 0.945 117 R CB 1.787 32.057 30.300 -0.050 0.000 1.219 117 R HN 0.123 nan 8.270 nan 0.000 0.434 118 A N 3.004 125.765 122.820 -0.099 0.000 3.026 118 A HA 0.564 4.884 4.320 0.001 0.000 0.272 118 A C -0.456 177.102 177.584 -0.043 0.000 1.782 118 A CA 0.450 52.442 52.037 -0.076 0.000 1.451 118 A CB -0.335 18.634 19.000 -0.052 0.000 1.081 118 A HN 0.713 nan 8.150 nan 0.000 0.611 119 A N 0.748 123.543 122.820 -0.042 0.000 2.612 119 A HA 0.576 4.896 4.320 0.001 0.000 0.293 119 A C -1.405 176.166 177.584 -0.022 0.000 1.075 119 A CA -0.616 51.404 52.037 -0.029 0.000 0.680 119 A CB 0.872 19.853 19.000 -0.032 0.000 1.279 119 A HN 0.360 nan 8.150 nan 0.000 0.411 120 D N 1.556 121.943 120.400 -0.022 0.000 2.411 120 D HA 0.412 5.053 4.640 0.001 0.000 0.225 120 D C 0.103 176.378 176.300 -0.042 0.000 1.156 120 D CA -0.027 53.961 54.000 -0.019 0.000 0.874 120 D CB 0.258 41.049 40.800 -0.016 0.000 1.034 120 D HN 0.368 nan 8.370 nan 0.000 0.502 121 L N 3.389 124.592 121.223 -0.034 0.000 2.791 121 L HA 0.276 4.617 4.340 0.001 0.000 0.239 121 L C 1.076 177.922 176.870 -0.040 0.000 1.203 121 L CA -0.329 54.480 54.840 -0.051 0.000 1.002 121 L CB -0.100 41.943 42.059 -0.028 0.000 1.295 121 L HN 0.090 nan 8.230 nan 0.000 0.504 122 R N 0.870 121.348 120.500 -0.037 0.000 2.594 122 R HA 0.228 4.569 4.340 0.001 0.000 0.272 122 R C 0.967 177.242 176.300 -0.041 0.000 1.074 122 R CA 0.443 56.521 56.100 -0.037 0.000 1.105 122 R CB 0.779 31.055 30.300 -0.041 0.000 1.008 122 R HN 0.397 nan 8.270 nan 0.000 0.472 126 G N 0.875 109.682 108.800 0.011 0.000 2.179 126 G HA2 -0.209 3.752 3.960 0.001 0.000 0.260 126 G HA3 -0.209 3.752 3.960 0.001 0.000 0.260 126 G C -0.197 174.432 174.900 -0.451 0.000 0.977 126 G CA 0.474 45.466 45.100 -0.180 0.000 0.641 126 G HN 0.816 nan 8.290 nan 0.000 0.533 127 Y N -1.264 119.057 120.300 0.036 0.000 2.524 127 Y HA 0.632 5.182 4.550 0.000 0.000 0.347 127 Y C 0.142 175.924 175.900 -0.197 0.000 1.005 127 Y CA -1.145 56.944 58.100 -0.018 0.000 1.025 127 Y CB 1.907 40.433 38.460 0.111 0.000 1.275 127 Y HN 0.007 nan 8.280 nan 0.000 0.460 128 Q N 2.879 122.591 119.800 -0.147 0.000 2.472 128 Q HA 0.163 4.503 4.340 0.001 0.000 0.227 128 Q C -0.537 174.874 176.000 -0.981 0.000 1.156 128 Q CA -0.191 55.324 55.803 -0.481 0.000 0.924 128 Q CB -0.027 28.438 28.738 -0.455 0.000 1.354 128 Q HN 0.636 nan 8.270 nan 0.000 0.525 129 D N 2.504 122.328 120.400 -0.959 0.000 2.388 129 D HA 0.004 4.644 4.640 0.001 0.000 0.221 129 D C -0.522 175.470 176.300 -0.513 0.000 1.133 129 D CA -0.576 52.673 54.000 -1.250 0.000 0.831 129 D CB -0.504 39.656 40.800 -1.067 0.000 0.962 129 D HN 0.454 nan 8.370 nan 0.000 0.502 130 F N -1.058 118.754 119.950 -0.230 0.000 3.093 130 F HA -0.230 4.298 4.527 0.001 0.000 0.287 130 F C -0.209 175.566 175.800 -0.043 0.000 0.882 130 F CA 0.123 58.063 58.000 -0.100 0.000 1.063 130 F CB -2.246 36.709 39.000 -0.076 0.000 1.097 130 F HN -0.052 nan 8.300 nan 0.000 0.604 131 V N 0.387 120.331 119.914 0.051 0.000 2.383 131 V HA 0.665 4.785 4.120 0.001 0.000 0.275 131 V C 1.175 177.352 176.094 0.138 0.000 1.036 131 V CA -0.243 62.132 62.300 0.125 0.000 0.889 131 V CB 1.005 32.899 31.823 0.118 0.000 0.985 131 V HN 0.428 nan 8.190 nan 0.000 0.459 135 P HA 0.082 nan 4.420 nan 0.000 0.218 135 P C 0.165 177.410 177.300 -0.092 0.000 1.148 135 P CA 1.785 64.835 63.100 -0.084 0.000 0.822 135 P CB -0.264 31.403 31.700 -0.056 0.000 0.784 136 L N -5.449 115.690 121.223 -0.140 0.000 2.540 136 L HA 0.743 5.084 4.340 0.001 0.000 0.256 136 L C -1.760 175.027 176.870 -0.137 0.000 1.001 136 L CA -1.017 53.758 54.840 -0.109 0.000 0.843 136 L CB 1.474 43.483 42.059 -0.084 0.000 1.436 136 L HN -0.468 nan 8.230 nan 0.000 0.410 137 D N 1.690 122.036 120.400 -0.090 0.000 2.498 137 D HA 0.644 5.284 4.640 0.001 0.000 0.247 137 D C -0.886 175.369 176.300 -0.075 0.000 1.070 137 D CA 0.044 53.996 54.000 -0.080 0.000 0.842 137 D CB 2.596 43.368 40.800 -0.046 0.000 1.361 137 D HN 0.647 nan 8.370 nan 0.000 0.484 138 L N 1.281 122.444 121.223 -0.100 0.000 2.312 138 L HA 0.510 4.850 4.340 0.001 0.000 0.281 138 L C -0.270 176.479 176.870 -0.201 0.000 1.070 138 L CA -0.923 53.790 54.840 -0.213 0.000 0.805 138 L CB 1.383 43.226 42.059 -0.361 0.000 1.174 138 L HN -0.010 nan 8.230 nan 0.000 0.434 139 V N 2.968 122.762 119.914 -0.199 0.000 2.448 139 V HA 0.356 4.477 4.120 0.001 0.000 0.295 139 V C -0.505 175.501 176.094 -0.146 0.000 1.025 139 V CA -0.469 61.786 62.300 -0.076 0.000 0.859 139 V CB 1.435 33.262 31.823 0.007 0.000 0.988 139 V HN 0.366 nan 8.190 nan 0.000 0.431 140 F N 3.760 123.774 119.950 0.108 0.000 2.350 140 F HA 0.502 5.030 4.527 0.001 0.000 0.365 140 F C 0.225 176.090 175.800 0.109 0.000 1.122 140 F CA -0.576 57.490 58.000 0.111 0.000 1.139 140 F CB 1.337 40.380 39.000 0.071 0.000 1.220 140 F HN 0.186 nan 8.300 nan 0.000 0.499 141 V N 3.632 123.705 119.914 0.266 0.000 2.394 141 V HA 0.648 4.768 4.120 0.001 0.000 0.282 141 V C 0.261 176.457 176.094 0.170 0.000 1.031 141 V CA -0.992 61.423 62.300 0.192 0.000 0.881 141 V CB 1.287 33.221 31.823 0.186 0.000 0.982 141 V HN 0.817 nan 8.190 nan 0.000 0.451 142 A N 4.093 126.980 122.820 0.112 0.000 2.328 142 A HA 0.453 4.774 4.320 0.001 0.000 0.284 142 A C 0.255 177.850 177.584 0.018 0.000 1.160 142 A CA -0.341 51.708 52.037 0.020 0.000 0.818 142 A CB 0.127 19.068 19.000 -0.099 0.000 1.087 142 A HN 0.744 nan 8.150 nan 0.000 0.504 143 N N 1.488 120.186 118.700 -0.003 0.000 2.589 143 N HA 0.097 4.838 4.740 0.001 0.000 0.232 143 N C 0.572 176.077 175.510 -0.009 0.000 1.015 143 N CA -0.257 52.818 53.050 0.042 0.000 0.931 143 N CB 0.130 38.658 38.487 0.069 0.000 1.150 143 N HN 0.725 nan 8.380 nan 0.000 0.512 144 H N 1.847 120.950 119.070 0.055 0.000 2.489 144 H HA -0.072 4.485 4.556 0.001 0.000 0.293 144 H C 1.574 176.929 175.328 0.046 0.000 1.066 144 H CA 1.289 57.364 56.048 0.046 0.000 1.305 144 H CB 0.366 30.146 29.762 0.031 0.000 1.386 144 H HN 0.618 nan 8.280 nan 0.000 0.551 145 G N 0.885 109.767 108.800 0.137 0.000 2.448 145 G HA2 -0.170 3.790 3.960 0.001 0.000 0.219 145 G HA3 -0.170 3.790 3.960 0.001 0.000 0.219 145 G C 1.114 176.058 174.900 0.073 0.000 1.127 145 G CA 0.074 45.229 45.100 0.092 0.000 0.766 145 G HN 0.277 nan 8.290 nan 0.000 0.552 152 P HA -0.196 nan 4.420 nan 0.000 0.216 152 P C 0.817 178.068 177.300 -0.081 0.000 1.153 152 P CA 1.347 64.422 63.100 -0.043 0.000 0.858 152 P CB 0.442 32.131 31.700 -0.018 0.000 0.789 153 K N -0.617 119.725 120.400 -0.096 0.000 2.442 153 K HA 0.023 4.344 4.320 0.001 0.000 0.198 153 K C 1.896 178.387 176.600 -0.182 0.000 1.042 153 K CA 0.627 56.849 56.287 -0.109 0.000 0.958 153 K CB -0.273 32.177 32.500 -0.083 0.000 0.766 153 K HN 0.250 nan 8.250 nan 0.000 0.474 154 L N -0.284 120.755 121.223 -0.307 0.000 2.616 154 L HA 0.107 4.447 4.340 0.001 0.000 0.229 154 L C 1.870 178.336 176.870 -0.673 0.000 1.110 154 L CA 0.021 54.506 54.840 -0.592 0.000 0.884 154 L CB 0.025 41.500 42.059 -0.975 0.000 1.115 154 L HN 0.037 nan 8.230 nan 0.000 0.481 155 R N 0.501 120.794 120.500 -0.344 0.000 2.081 155 R HA -0.206 4.134 4.340 0.001 0.000 0.235 155 R C 2.015 178.264 176.300 -0.085 0.000 1.131 155 R CA 1.564 57.559 56.100 -0.176 0.000 0.960 155 R CB -0.147 30.134 30.300 -0.031 0.000 0.856 155 R HN 0.338 nan 8.270 nan 0.000 0.436 156 E N 0.036 120.200 120.200 -0.060 0.000 2.051 156 E HA -0.169 4.181 4.350 0.001 0.000 0.192 156 E C 1.538 178.129 176.600 -0.014 0.000 0.991 156 E CA 1.809 58.200 56.400 -0.015 0.000 0.799 156 E CB 0.129 29.817 29.700 -0.019 0.000 0.748 156 E HN 0.228 nan 8.360 nan 0.000 0.449 157 T N 0.558 115.082 114.554 -0.049 0.000 2.708 157 T HA -0.138 4.213 4.350 0.001 0.000 0.266 157 T C 1.444 176.253 174.700 0.180 0.000 1.037 157 T CA 1.199 63.315 62.100 0.026 0.000 1.146 157 T CB -0.321 68.547 68.868 0.001 0.000 0.865 157 T HN 0.140 nan 8.240 nan 0.000 0.435 158 F N 2.293 122.210 119.950 -0.054 0.000 2.134 158 F HA -0.079 4.449 4.527 0.001 0.000 0.299 158 F C 2.935 178.698 175.800 -0.061 0.000 1.097 158 F CA 0.873 58.833 58.000 -0.067 0.000 1.264 158 F CB -1.525 37.426 39.000 -0.081 0.000 1.001 158 F HN 0.230 nan 8.300 nan 0.000 0.479 159 S N 0.348 116.127 115.700 0.131 0.000 2.355 159 S HA -0.114 4.356 4.470 0.001 0.000 0.222 159 S C 2.287 176.905 174.600 0.030 0.000 1.031 159 S CA 0.902 59.129 58.200 0.046 0.000 0.993 159 S CB -1.107 62.083 63.200 -0.016 0.000 0.859 159 S HN 0.234 nan 8.310 nan 0.000 0.453 160 A N 2.250 125.087 122.820 0.027 0.000 1.902 160 A HA 0.296 4.617 4.320 0.001 0.000 0.217 160 A C 2.524 180.096 177.584 -0.019 0.000 1.181 160 A CA 1.781 53.818 52.037 0.000 0.000 0.623 160 A CB -1.456 17.543 19.000 -0.001 0.000 0.818 160 A HN 0.814 nan 8.150 nan 0.000 0.443 161 A N -0.078 122.746 122.820 0.007 0.000 1.877 161 A HA 0.176 4.496 4.320 0.001 0.000 0.216 161 A C 2.536 180.090 177.584 -0.051 0.000 1.186 161 A CA 2.124 54.150 52.037 -0.017 0.000 0.620 161 A CB -1.119 17.883 19.000 0.003 0.000 0.822 161 A HN 1.047 nan 8.150 nan 0.000 0.443 162 A N -0.016 122.780 122.820 -0.040 0.000 1.865 162 A HA 0.093 4.414 4.320 0.001 0.000 0.217 162 A C 2.547 180.083 177.584 -0.080 0.000 1.191 162 A CA 2.452 54.459 52.037 -0.050 0.000 0.623 162 A CB -1.193 17.796 19.000 -0.020 0.000 0.826 162 A HN 1.145 nan 8.150 nan 0.000 0.444 163 A N -0.611 122.152 122.820 -0.095 0.000 1.908 163 A HA 0.089 4.410 4.320 0.001 0.000 0.218 163 A C 2.432 179.751 177.584 -0.441 0.000 1.181 163 A CA 2.055 53.932 52.037 -0.266 0.000 0.627 163 A CB -1.446 17.456 19.000 -0.162 0.000 0.818 163 A HN 0.795 nan 8.150 nan 0.000 0.445 164 G N -0.190 108.472 108.800 -0.231 0.000 2.440 164 G HA2 0.157 4.117 3.960 0.001 0.000 0.218 164 G HA3 0.157 4.117 3.960 0.001 0.000 0.218 164 G C 1.073 175.888 174.900 -0.142 0.000 1.154 164 G CA 1.187 46.184 45.100 -0.171 0.000 0.767 164 G HN 0.906 nan 8.290 nan 0.000 0.552 168 E N 1.613 121.864 120.200 0.086 0.000 2.072 168 E HA -0.109 4.242 4.350 0.001 0.000 0.190 168 E C 1.571 178.265 176.600 0.157 0.000 0.982 168 E CA 1.889 58.391 56.400 0.170 0.000 0.803 168 E CB -0.220 29.513 29.700 0.054 0.000 0.755 168 E HN 0.523 nan 8.360 nan 0.000 0.453 169 N N 0.468 119.221 118.700 0.088 0.000 2.094 169 N HA -0.181 4.560 4.740 0.001 0.000 0.191 169 N C 1.561 177.169 175.510 0.162 0.000 1.023 169 N CA 1.660 54.764 53.050 0.090 0.000 0.857 169 N CB -0.676 37.820 38.487 0.016 0.000 1.013 169 N HN 0.306 nan 8.380 nan 0.000 0.426 170 A N 0.022 122.939 122.820 0.162 0.000 1.902 170 A HA -0.144 4.176 4.320 0.001 0.000 0.217 170 A C 1.999 179.711 177.584 0.214 0.000 1.181 170 A CA 1.012 53.157 52.037 0.179 0.000 0.623 170 A CB -0.969 18.116 19.000 0.142 0.000 0.818 170 A HN 0.268 nan 8.150 nan 0.000 0.443 171 Y N 0.192 120.571 120.300 0.132 0.000 2.081 171 Y HA -0.224 4.327 4.550 0.001 0.000 0.280 171 Y C 2.283 178.241 175.900 0.096 0.000 1.163 171 Y CA 1.944 60.109 58.100 0.108 0.000 1.135 171 Y CB -0.493 38.010 38.460 0.071 0.000 0.970 171 Y HN 0.206 nan 8.280 nan 0.000 0.498 172 L N -1.958 119.431 121.223 0.277 0.000 2.046 172 L HA -0.265 4.075 4.340 0.001 0.000 0.208 172 L C 2.279 179.241 176.870 0.154 0.000 1.077 172 L CA 1.596 56.539 54.840 0.172 0.000 0.747 172 L CB -0.821 41.316 42.059 0.130 0.000 0.896 172 L HN 0.251 nan 8.230 nan 0.000 0.432 173 Y N 0.173 120.544 120.300 0.118 0.000 2.128 173 Y HA -0.325 4.225 4.550 0.001 0.000 0.284 173 Y C 2.705 178.667 175.900 0.102 0.000 1.154 173 Y CA 1.605 59.770 58.100 0.107 0.000 1.149 173 Y CB -0.557 37.966 38.460 0.106 0.000 0.976 173 Y HN 0.153 nan 8.280 nan 0.000 0.505 174 C N 0.327 119.671 119.300 0.073 0.000 2.413 174 C HA -0.183 4.278 4.460 0.001 0.000 0.276 174 C C 3.065 178.034 174.990 -0.035 0.000 1.248 174 C CA 1.218 60.249 59.018 0.021 0.000 1.742 174 C CB -1.834 25.988 27.740 0.137 0.000 2.017 174 C HN 0.748 nan 8.230 nan 0.000 0.481 175 A N 1.231 124.066 122.820 0.025 0.000 1.902 175 A HA -0.171 4.149 4.320 0.001 0.000 0.217 175 A C 2.320 179.879 177.584 -0.041 0.000 1.181 175 A CA 2.429 54.481 52.037 0.025 0.000 0.623 175 A CB -0.950 18.093 19.000 0.071 0.000 0.818 175 A HN 0.715 nan 8.150 nan 0.000 0.443 176 S N -0.083 115.554 115.700 -0.105 0.000 2.382 176 S HA 0.096 4.566 4.470 0.001 0.000 0.228 176 S C 1.716 176.198 174.600 -0.197 0.000 1.027 176 S CA 1.301 59.420 58.200 -0.135 0.000 0.991 176 S CB -0.445 62.667 63.200 -0.147 0.000 0.823 176 S HN 1.008 nan 8.310 nan 0.000 0.469 177 A N 0.235 122.852 122.820 -0.338 0.000 2.345 177 A HA 0.626 4.947 4.320 0.001 0.000 0.225 177 A C 1.512 179.028 177.584 -0.114 0.000 1.243 177 A CA 0.316 52.190 52.037 -0.272 0.000 0.875 177 A CB -0.916 17.798 19.000 -0.477 0.000 0.929 177 A HN 1.568 nan 8.150 nan 0.000 0.502 178 G N -0.585 108.171 108.800 -0.074 0.000 2.198 178 G HA2 -0.208 3.752 3.960 0.001 0.000 0.257 178 G HA3 -0.208 3.752 3.960 0.001 0.000 0.257 178 G C -0.079 174.829 174.900 0.014 0.000 1.042 178 G CA 0.556 45.645 45.100 -0.018 0.000 0.791 178 G HN 0.467 nan 8.290 nan 0.000 0.502 179 L N -0.317 120.920 121.223 0.024 0.000 2.330 179 L HA 0.788 5.128 4.340 0.001 0.000 0.271 179 L C 1.122 178.069 176.870 0.128 0.000 1.013 179 L CA -0.690 54.201 54.840 0.085 0.000 0.816 179 L CB 1.851 43.967 42.059 0.095 0.000 1.287 179 L HN 0.198 nan 8.230 nan 0.000 0.435 180 G N 0.420 109.345 108.800 0.208 0.000 2.425 180 G HA2 0.712 4.673 3.960 0.001 0.000 0.302 180 G HA3 0.712 4.673 3.960 0.001 0.000 0.302 180 G C -1.117 173.999 174.900 0.361 0.000 1.159 180 G CA -0.163 45.098 45.100 0.267 0.000 0.865 180 G HN 0.783 nan 8.290 nan 0.000 0.515 181 A N -0.416 122.582 122.820 0.297 0.000 2.594 181 A HA 0.759 5.079 4.320 0.001 0.000 0.295 181 A C -1.485 176.183 177.584 0.139 0.000 1.071 181 A CA -0.608 51.506 52.037 0.128 0.000 0.685 181 A CB 2.138 21.036 19.000 -0.171 0.000 1.285 181 A HN 1.901 nan 8.150 nan 0.000 0.405 182 V N 1.987 121.933 119.914 0.053 0.000 2.653 182 V HA 0.532 4.652 4.120 0.001 0.000 0.298 182 V C -0.908 175.224 176.094 0.064 0.000 1.097 182 V CA -0.478 61.912 62.300 0.150 0.000 0.908 182 V CB 1.441 33.419 31.823 0.258 0.000 1.024 182 V HN 1.496 nan 8.190 nan 0.000 0.435 183 V N 8.565 128.541 119.914 0.105 0.000 2.686 183 V HA 0.631 4.752 4.120 0.001 0.000 0.295 183 V C 0.100 176.306 176.094 0.187 0.000 1.055 183 V CA 0.077 62.457 62.300 0.133 0.000 1.050 183 V CB 1.250 33.191 31.823 0.198 0.000 0.984 183 V HN 0.959 nan 8.190 nan 0.000 0.482 184 R N 4.590 125.196 120.500 0.176 0.000 2.502 184 R HA 0.521 4.862 4.340 0.001 0.000 0.300 184 R C 0.560 176.978 176.300 0.196 0.000 0.984 184 R CA -0.117 56.105 56.100 0.204 0.000 0.882 184 R CB 1.831 32.241 30.300 0.183 0.000 1.180 184 R HN 0.792 nan 8.270 nan 0.000 0.444 185 G N 1.093 110.017 108.800 0.206 0.000 2.939 185 G HA2 -0.025 3.936 3.960 0.001 0.000 0.216 185 G HA3 -0.025 3.936 3.960 0.001 0.000 0.216 185 G C -0.406 174.527 174.900 0.055 0.000 1.125 185 G CA -0.357 44.805 45.100 0.104 0.000 0.766 185 G HN 0.515 nan 8.290 nan 0.000 0.541 186 W N 1.950 123.295 121.300 0.076 0.000 2.351 186 W HA 0.558 5.218 4.660 0.000 0.000 0.421 186 W C -0.205 176.403 176.519 0.148 0.000 1.000 186 W CA -0.207 57.143 57.345 0.010 0.000 1.610 186 W CB -0.028 29.454 29.460 0.037 0.000 1.700 186 W HN -0.180 nan 8.180 nan 0.000 0.351 187 L N 3.440 124.835 121.223 0.286 0.000 2.362 187 L HA 0.286 4.626 4.340 0.001 0.000 0.275 187 L C 0.310 177.415 176.870 0.393 0.000 0.998 187 L CA -1.097 53.941 54.840 0.331 0.000 0.820 187 L CB 1.483 43.651 42.059 0.181 0.000 1.270 187 L HN 0.120 nan 8.230 nan 0.000 0.415 188 N N 2.990 121.933 118.700 0.404 0.000 2.508 188 N HA 0.108 4.849 4.740 0.001 0.000 0.253 188 N C 0.973 176.559 175.510 0.127 0.000 1.145 188 N CA 0.090 53.288 53.050 0.247 0.000 0.973 188 N CB 0.534 39.041 38.487 0.034 0.000 1.305 188 N HN 0.560 nan 8.380 nan 0.000 0.506 189 R N 2.171 122.736 120.500 0.109 0.000 2.081 189 R HA -0.062 4.279 4.340 0.001 0.000 0.235 189 R C 1.691 178.003 176.300 0.021 0.000 1.131 189 R CA 1.311 57.448 56.100 0.062 0.000 0.960 189 R CB 0.080 30.411 30.300 0.052 0.000 0.856 189 R HN 0.483 nan 8.270 nan 0.000 0.436 190 R N 0.520 121.025 120.500 0.008 0.000 2.075 190 R HA -0.160 4.180 4.340 0.001 0.000 0.232 190 R C 2.442 178.701 176.300 -0.069 0.000 1.126 190 R CA 1.462 57.544 56.100 -0.029 0.000 0.963 190 R CB -0.242 30.042 30.300 -0.027 0.000 0.858 190 R HN 0.338 nan 8.270 nan 0.000 0.435 191 Q N 0.736 120.497 119.800 -0.065 0.000 2.050 191 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 191 Q C 2.070 177.975 176.000 -0.158 0.000 0.980 191 Q CA 1.305 57.023 55.803 -0.141 0.000 0.840 191 Q CB -0.024 28.673 28.738 -0.069 0.000 0.898 191 Q HN 0.197 nan 8.270 nan 0.000 0.424 192 L N 0.630 121.849 121.223 -0.008 0.000 2.046 192 L HA -0.059 4.281 4.340 0.001 0.000 0.208 192 L C 2.219 179.077 176.870 -0.019 0.000 1.077 192 L CA 2.130 57.000 54.840 0.051 0.000 0.747 192 L CB -0.919 41.179 42.059 0.066 0.000 0.896 192 L HN 0.282 nan 8.230 nan 0.000 0.432 193 A N -0.608 122.180 122.820 -0.052 0.000 1.908 193 A HA -0.269 4.051 4.320 0.001 0.000 0.218 193 A C 2.239 179.767 177.584 -0.093 0.000 1.181 193 A CA 1.805 53.798 52.037 -0.074 0.000 0.627 193 A CB -0.742 18.226 19.000 -0.054 0.000 0.818 193 A HN 0.562 nan 8.150 nan 0.000 0.445 194 E N 0.226 120.345 120.200 -0.135 0.000 2.051 194 E HA -0.150 4.200 4.350 0.001 0.000 0.192 194 E C 1.004 177.518 176.600 -0.144 0.000 0.991 194 E CA 0.996 57.294 56.400 -0.170 0.000 0.799 194 E CB -0.433 29.114 29.700 -0.254 0.000 0.748 194 E HN 0.675 nan 8.360 nan 0.000 0.449 198 L N 1.763 122.944 121.223 -0.070 0.000 2.464 198 L HA 0.375 4.715 4.340 0.001 0.000 0.264 198 L C 0.669 177.527 176.870 -0.020 0.000 1.199 198 L CA -0.595 54.209 54.840 -0.061 0.000 0.818 198 L CB 0.308 42.308 42.059 -0.098 0.000 1.102 198 L HN 0.258 nan 8.230 nan 0.000 0.473 199 N N 0.902 119.607 118.700 0.009 0.000 2.354 199 N HA 0.011 4.751 4.740 0.001 0.000 0.246 199 N C 0.829 176.346 175.510 0.012 0.000 1.285 199 N CA -0.219 52.841 53.050 0.016 0.000 0.925 199 N CB 0.579 39.088 38.487 0.036 0.000 1.174 199 N HN 0.528 nan 8.380 nan 0.000 0.478 200 E N 0.058 120.263 120.200 0.008 0.000 2.118 200 E HA -0.220 4.131 4.350 0.001 0.000 0.195 200 E C 0.324 176.930 176.600 0.010 0.000 0.992 200 E CA 1.372 57.771 56.400 -0.001 0.000 0.804 200 E CB -0.039 29.656 29.700 -0.007 0.000 0.741 200 E HN 0.598 nan 8.360 nan 0.000 0.458 201 D N 0.458 120.882 120.400 0.039 0.000 2.336 201 D HA -0.041 4.599 4.640 0.001 0.000 0.229 201 D C -0.204 176.191 176.300 0.157 0.000 1.061 201 D CA 0.285 54.337 54.000 0.086 0.000 0.875 201 D CB -0.214 40.643 40.800 0.095 0.000 0.904 201 D HN 0.072 nan 8.370 nan 0.000 0.525 202 E N 0.409 120.677 120.200 0.113 0.000 2.145 202 E HA 0.312 4.662 4.350 0.001 0.000 0.270 202 E C -0.872 175.793 176.600 0.109 0.000 0.906 202 E CA -0.575 55.899 56.400 0.123 0.000 0.761 202 E CB 1.734 31.479 29.700 0.075 0.000 1.116 202 E HN 0.184 nan 8.360 nan 0.000 0.408 203 E N 4.593 124.888 120.200 0.159 0.000 2.218 203 E HA 0.302 4.652 4.350 0.001 0.000 0.263 203 E C -2.579 174.082 176.600 0.102 0.000 0.879 203 E CA -2.787 53.693 56.400 0.133 0.000 0.762 203 E CB 1.338 31.181 29.700 0.239 0.000 1.166 203 E HN 0.127 nan 8.360 nan 0.000 0.415 204 P HA 0.013 nan 4.420 nan 0.000 0.267 204 P C -0.000 177.360 177.300 0.100 0.000 1.205 204 P CA -0.039 63.105 63.100 0.073 0.000 0.765 204 P CB 0.657 32.384 31.700 0.045 0.000 0.828 205 I N 2.501 123.149 120.570 0.130 0.000 3.194 205 I HA 0.224 4.394 4.170 0.001 0.000 0.271 205 I C 0.928 177.113 176.117 0.113 0.000 1.150 205 I CA 0.847 62.212 61.300 0.108 0.000 1.440 205 I CB -0.439 37.621 38.000 0.100 0.000 1.276 205 I HN 0.262 nan 8.210 nan 0.000 0.457 206 L N -0.097 121.237 121.223 0.185 0.000 2.424 206 L HA 0.416 4.757 4.340 0.001 0.000 0.258 206 L C -0.336 176.731 176.870 0.329 0.000 0.995 206 L CA -0.429 54.534 54.840 0.205 0.000 0.821 206 L CB 2.348 44.479 42.059 0.120 0.000 1.383 206 L HN 0.054 nan 8.230 nan 0.000 0.410 207 S N 0.624 116.480 115.700 0.260 0.000 2.689 207 S HA 0.742 5.212 4.470 0.001 0.000 0.306 207 S C -0.971 173.771 174.600 0.235 0.000 1.104 207 S CA -0.745 57.595 58.200 0.234 0.000 0.973 207 S CB 2.410 65.691 63.200 0.134 0.000 1.121 207 S HN 0.662 nan 8.310 nan 0.000 0.523 208 Q N 0.374 120.274 119.800 0.167 0.000 2.263 208 Q HA 0.380 4.721 4.340 0.001 0.000 0.262 208 Q C -1.675 174.321 176.000 -0.007 0.000 0.984 208 Q CA -0.297 55.564 55.803 0.096 0.000 0.813 208 Q CB 1.971 30.807 28.738 0.162 0.000 1.299 208 Q HN 0.808 nan 8.270 nan 0.000 0.428 209 T N 4.738 119.271 114.554 -0.036 0.000 2.771 209 T HA 0.550 4.900 4.350 0.001 0.000 0.291 209 T C -0.223 174.312 174.700 -0.275 0.000 0.954 209 T CA -0.037 61.963 62.100 -0.168 0.000 1.045 209 T CB 0.215 69.001 68.868 -0.135 0.000 0.917 209 T HN 0.420 nan 8.240 nan 0.000 0.484 210 I N 2.183 122.529 120.570 -0.374 0.000 2.647 210 I HA 0.760 4.930 4.170 0.001 0.000 0.295 210 I C 0.485 176.389 176.117 -0.355 0.000 1.078 210 I CA -0.580 60.563 61.300 -0.262 0.000 1.048 210 I CB 2.369 40.315 38.000 -0.089 0.000 1.239 210 I HN 0.827 nan 8.210 nan 0.000 0.421 211 G N 4.060 112.797 108.800 -0.105 0.000 2.349 211 G HA2 0.328 4.289 3.960 0.001 0.000 0.294 211 G HA3 0.328 4.289 3.960 0.001 0.000 0.294 211 G C -1.581 173.503 174.900 0.307 0.000 1.380 211 G CA -1.026 44.114 45.100 0.067 0.000 0.811 211 G HN 0.449 nan 8.290 nan 0.000 0.519 212 R N -0.003 120.631 120.500 0.224 0.000 2.537 212 R HA 0.510 4.850 4.340 0.001 0.000 0.280 212 R C 0.902 177.333 176.300 0.218 0.000 1.058 212 R CA 0.417 56.624 56.100 0.178 0.000 1.057 212 R CB 0.867 31.228 30.300 0.102 0.000 0.973 212 R HN 0.804 nan 8.270 nan 0.000 0.438 213 A N 2.577 125.455 122.820 0.096 0.000 2.483 213 A HA 0.350 4.670 4.320 0.001 0.000 0.238 213 A C 0.257 177.823 177.584 -0.031 0.000 1.070 213 A CA -0.053 51.955 52.037 -0.047 0.000 0.770 213 A CB 0.295 19.255 19.000 -0.066 0.000 1.008 213 A HN 0.842 nan 8.150 nan 0.000 0.497 214 A N 1.857 124.628 122.820 -0.081 0.000 2.507 214 A HA 0.368 4.689 4.320 0.001 0.000 0.235 214 A C 1.377 178.942 177.584 -0.033 0.000 1.070 214 A CA 0.452 52.474 52.037 -0.025 0.000 0.768 214 A CB -0.132 18.852 19.000 -0.028 0.000 1.011 214 A HN 1.111 nan 8.150 nan 0.000 0.502 215 S N 0.504 116.193 115.700 -0.018 0.000 2.507 215 S HA 0.017 4.488 4.470 0.001 0.000 0.235 215 S C 0.672 175.136 174.600 -0.226 0.000 0.988 215 S CA 0.872 59.017 58.200 -0.091 0.000 0.944 215 S CB -0.352 62.821 63.200 -0.045 0.000 0.762 215 S HN 0.779 nan 8.310 nan 0.000 0.526 216 H N 0.000 119.063 119.070 -0.012 0.000 2.539 216 H HA 0.000 4.556 4.556 0.001 0.000 0.296 216 H CA 0.000 56.039 56.048 -0.014 0.000 1.023 216 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 216 H HN 0.000 nan 8.280 nan 0.000 0.496