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 3g64_1_B DATA FIRST_RESID 2 DATA SEQUENCE SPFTGSAAPT PEWRHLRVEI TDGVATVTLA RPDKLNALTF EAYADLRDLL DATA SEQUENCE AELSRRRAVR ALVLAGEGRG FCSGGDVDEI IGATLSXDTA RLLDFNRXTG DATA SEQUENCE QVVRAVRECP FPVIAALHGV AAGAGAVLAL AADFRVADPS TRFAFLFTRV DATA SEQUENCE GLSGGDXGAA YLLPRVVGLG HATRLLXLGD TVRAPEAERI GLISELTEEG DATA SEQUENCE RADEAARTLA RRLADGPALA HAQTKALLTA ELDXPLAAAV ELDASTQALL DATA SEQUENCE XTGEDYAEFH AAFTEKRPPK WQGR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.510 174.600 -0.150 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.036 0.000 1.107 2 S CB 0.000 63.267 63.200 0.111 0.000 0.593 3 P HA 0.382 nan 4.420 nan 0.000 0.268 3 P C -0.372 176.680 177.300 -0.413 0.000 1.329 3 P CA -0.040 62.807 63.100 -0.422 0.000 0.899 3 P CB -0.251 31.133 31.700 -0.526 0.000 1.378 4 F N 2.016 121.985 119.950 0.033 0.000 2.626 4 F HA 0.253 4.779 4.527 -0.000 0.000 0.353 4 F C 1.172 176.992 175.800 0.032 0.000 1.230 4 F CA -0.359 57.658 58.000 0.030 0.000 1.298 4 F CB -0.730 38.288 39.000 0.029 0.000 1.670 4 F HN -0.160 nan 8.300 nan 0.000 0.633 5 T N -2.271 112.357 114.554 0.123 0.000 2.932 5 T HA 0.916 5.266 4.350 -0.001 0.000 0.289 5 T C 0.241 174.989 174.700 0.080 0.000 1.039 5 T CA -0.488 61.667 62.100 0.092 0.000 1.024 5 T CB 2.281 71.181 68.868 0.053 0.000 1.090 5 T HN 0.376 nan 8.240 nan 0.000 0.496 6 G N 0.245 109.085 108.800 0.067 0.000 3.310 6 G HA2 0.431 4.390 3.960 -0.001 0.000 0.174 6 G HA3 0.431 4.390 3.960 -0.001 0.000 0.174 6 G C 0.905 175.829 174.900 0.040 0.000 1.097 6 G CA -0.084 45.048 45.100 0.054 0.000 0.795 6 G HN 0.643 nan 8.290 nan 0.000 0.670 7 S N 0.574 116.295 115.700 0.035 0.000 2.399 7 S HA 0.138 4.608 4.470 -0.001 0.000 0.231 7 S C 1.389 176.005 174.600 0.027 0.000 1.022 7 S CA 0.897 59.114 58.200 0.027 0.000 0.983 7 S CB -0.330 62.884 63.200 0.023 0.000 0.803 7 S HN 0.901 nan 8.310 nan 0.000 0.480 8 A N 1.394 124.235 122.820 0.034 0.000 2.409 8 A HA 0.664 4.984 4.320 -0.001 0.000 0.267 8 A C 0.268 177.873 177.584 0.035 0.000 1.127 8 A CA -0.307 51.752 52.037 0.035 0.000 0.795 8 A CB 0.084 19.112 19.000 0.046 0.000 1.061 8 A HN 0.410 nan 8.150 nan 0.000 0.502 9 A N 4.251 127.084 122.820 0.023 0.000 2.306 9 A HA 0.796 5.116 4.320 -0.001 0.000 0.330 9 A C -2.548 175.048 177.584 0.020 0.000 1.146 9 A CA -1.769 50.278 52.037 0.018 0.000 0.827 9 A CB 0.079 19.079 19.000 0.002 0.000 1.178 9 A HN 0.639 nan 8.150 nan 0.000 0.490 10 P HA 0.202 nan 4.420 nan 0.000 0.271 10 P C -0.043 177.237 177.300 -0.033 0.000 1.218 10 P CA 0.052 63.177 63.100 0.043 0.000 0.780 10 P CB 0.497 32.234 31.700 0.062 0.000 0.901 11 T N 3.080 117.574 114.554 -0.100 0.000 2.870 11 T HA 0.187 4.537 4.350 -0.001 0.000 0.300 11 T C -1.410 173.080 174.700 -0.351 0.000 0.989 11 T CA -1.372 60.527 62.100 -0.334 0.000 1.139 11 T CB -0.093 68.324 68.868 -0.751 0.000 0.920 11 T HN 0.250 nan 8.240 nan 0.000 0.537 12 P HA 0.083 nan 4.420 nan 0.000 0.216 12 P C -0.011 177.155 177.300 -0.223 0.000 1.153 12 P CA 0.796 63.784 63.100 -0.186 0.000 0.844 12 P CB 0.317 31.935 31.700 -0.136 0.000 0.787 13 E N -1.134 118.856 120.200 -0.350 0.000 2.308 13 E HA 0.212 4.562 4.350 -0.001 0.000 0.275 13 E C -1.665 174.701 176.600 -0.390 0.000 0.890 13 E CA -0.726 55.514 56.400 -0.266 0.000 0.754 13 E CB 1.026 30.645 29.700 -0.134 0.000 1.207 13 E HN -0.109 nan 8.360 nan 0.000 0.426 14 W N 4.204 125.494 121.300 -0.016 0.000 2.308 14 W HA 0.392 5.051 4.660 -0.001 0.000 0.311 14 W C 1.116 177.591 176.519 -0.073 0.000 1.088 14 W CA -0.506 56.829 57.345 -0.016 0.000 1.309 14 W CB 1.061 30.529 29.460 0.013 0.000 1.229 14 W HN 0.541 nan 8.180 nan 0.000 0.427 15 R N 0.533 121.035 120.500 0.004 0.000 2.210 15 R HA 0.004 4.344 4.340 -0.001 0.000 0.203 15 R C 1.077 177.195 176.300 -0.303 0.000 1.010 15 R CA 0.737 56.688 56.100 -0.247 0.000 1.008 15 R CB 0.133 30.139 30.300 -0.489 0.000 0.923 15 R HN 0.534 nan 8.270 nan 0.000 0.469 16 H N -0.270 118.893 119.070 0.154 0.000 2.652 16 H HA 0.203 4.758 4.556 -0.001 0.000 0.274 16 H C -0.227 175.137 175.328 0.059 0.000 1.021 16 H CA 0.246 56.352 56.048 0.098 0.000 1.187 16 H CB 0.508 30.336 29.762 0.110 0.000 1.505 16 H HN -0.010 nan 8.280 nan 0.000 0.530 17 L N -2.010 119.299 121.223 0.143 0.000 2.600 17 L HA 0.494 4.833 4.340 -0.001 0.000 0.257 17 L C -0.297 176.611 176.870 0.064 0.000 1.048 17 L CA -1.302 53.574 54.840 0.060 0.000 0.869 17 L CB 1.808 43.871 42.059 0.005 0.000 1.482 17 L HN -0.261 nan 8.230 nan 0.000 0.408 18 R N 0.383 120.900 120.500 0.028 0.000 2.229 18 R HA 0.821 5.161 4.340 -0.001 0.000 0.328 18 R C -1.652 174.660 176.300 0.021 0.000 1.009 18 R CA -0.474 55.648 56.100 0.036 0.000 0.864 18 R CB 1.296 31.609 30.300 0.022 0.000 1.085 18 R HN 0.611 nan 8.270 nan 0.000 0.453 19 V N 4.700 124.643 119.914 0.048 0.000 2.444 19 V HA 0.339 4.458 4.120 -0.001 0.000 0.294 19 V C -0.723 175.396 176.094 0.043 0.000 1.022 19 V CA -0.646 61.664 62.300 0.017 0.000 0.850 19 V CB 1.690 33.506 31.823 -0.011 0.000 0.992 19 V HN 0.843 nan 8.190 nan 0.000 0.426 20 E N 5.082 125.291 120.200 0.015 0.000 2.241 20 E HA 0.598 4.947 4.350 -0.001 0.000 0.263 20 E C -1.284 175.315 176.600 -0.000 0.000 0.882 20 E CA -0.476 55.934 56.400 0.017 0.000 0.769 20 E CB 2.707 32.415 29.700 0.013 0.000 1.185 20 E HN 0.554 nan 8.360 nan 0.000 0.415 21 I N 2.396 122.969 120.570 0.004 0.000 2.378 21 I HA 0.378 4.548 4.170 -0.001 0.000 0.291 21 I C -0.558 175.555 176.117 -0.007 0.000 0.992 21 I CA -0.496 60.796 61.300 -0.013 0.000 1.154 21 I CB 2.009 40.000 38.000 -0.014 0.000 1.315 21 I HN 0.392 nan 8.210 nan 0.000 0.448 22 T N 3.290 117.836 114.554 -0.013 0.000 2.937 22 T HA 0.165 4.515 4.350 -0.001 0.000 0.297 22 T C -0.376 174.320 174.700 -0.007 0.000 0.991 22 T CA -0.391 61.705 62.100 -0.006 0.000 0.990 22 T CB 1.173 70.040 68.868 -0.002 0.000 0.991 22 T HN 0.713 nan 8.240 nan 0.000 0.440 23 D N 2.276 122.675 120.400 -0.002 0.000 2.704 23 D HA -0.176 4.464 4.640 -0.001 0.000 0.232 23 D C 1.335 177.634 176.300 -0.002 0.000 1.183 23 D CA 2.292 56.294 54.000 0.003 0.000 0.647 23 D CB -1.199 39.607 40.800 0.010 0.000 1.013 23 D HN 1.278 nan 8.370 nan 0.000 0.415 24 G N -1.518 107.272 108.800 -0.016 0.000 2.179 24 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 24 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 24 G C 0.366 175.229 174.900 -0.063 0.000 0.977 24 G CA 0.275 45.355 45.100 -0.033 0.000 0.641 24 G HN 0.947 nan 8.290 nan 0.000 0.533 25 V N 1.186 121.069 119.914 -0.051 0.000 2.370 25 V HA 0.765 4.885 4.120 -0.001 0.000 0.283 25 V C 0.626 176.676 176.094 -0.074 0.000 1.023 25 V CA -0.304 61.958 62.300 -0.063 0.000 0.857 25 V CB 1.408 33.213 31.823 -0.031 0.000 0.985 25 V HN 1.044 nan 8.190 nan 0.000 0.443 26 A N 3.774 126.525 122.820 -0.116 0.000 2.301 26 A HA 0.724 5.043 4.320 -0.001 0.000 0.298 26 A C 0.266 177.820 177.584 -0.051 0.000 1.185 26 A CA -0.307 51.672 52.037 -0.097 0.000 0.830 26 A CB 0.482 19.388 19.000 -0.157 0.000 1.112 26 A HN 0.732 nan 8.150 nan 0.000 0.508 27 T N 2.396 116.933 114.554 -0.028 0.000 2.772 27 T HA 0.468 4.818 4.350 -0.001 0.000 0.288 27 T C -0.476 174.218 174.700 -0.009 0.000 0.994 27 T CA -0.264 61.833 62.100 -0.005 0.000 0.951 27 T CB 0.985 69.856 68.868 0.004 0.000 0.933 27 T HN 0.379 nan 8.240 nan 0.000 0.447 28 V N 4.492 124.405 119.914 -0.002 0.000 2.328 28 V HA 0.371 4.490 4.120 -0.001 0.000 0.278 28 V C 0.301 176.396 176.094 0.001 0.000 1.021 28 V CA -0.671 61.617 62.300 -0.019 0.000 0.838 28 V CB 1.258 33.058 31.823 -0.038 0.000 0.999 28 V HN 0.945 nan 8.190 nan 0.000 0.447 29 T N 6.517 121.068 114.554 -0.005 0.000 2.743 29 T HA 0.521 4.871 4.350 -0.001 0.000 0.292 29 T C 0.116 174.795 174.700 -0.036 0.000 0.972 29 T CA -0.390 61.707 62.100 -0.005 0.000 0.967 29 T CB 0.745 69.618 68.868 0.009 0.000 0.926 29 T HN 0.351 nan 8.240 nan 0.000 0.459 30 L N 2.651 123.825 121.223 -0.082 0.000 2.543 30 L HA 0.264 4.604 4.340 -0.001 0.000 0.285 30 L C 1.155 177.978 176.870 -0.078 0.000 1.236 30 L CA -0.400 54.368 54.840 -0.120 0.000 0.871 30 L CB 0.060 41.978 42.059 -0.235 0.000 1.121 30 L HN 0.700 nan 8.230 nan 0.000 0.501 31 A N 3.553 126.338 122.820 -0.057 0.000 2.287 31 A HA 0.584 4.903 4.320 -0.001 0.000 0.273 31 A C 0.554 178.109 177.584 -0.049 0.000 1.091 31 A CA -0.359 51.659 52.037 -0.031 0.000 0.817 31 A CB 0.333 19.336 19.000 0.005 0.000 1.069 31 A HN 0.901 nan 8.150 nan 0.000 0.492 32 R N -1.170 119.311 120.500 -0.031 0.000 3.249 32 R HA -0.108 4.231 4.340 -0.001 0.000 0.273 32 R C -2.113 174.163 176.300 -0.040 0.000 1.106 32 R CA 0.488 56.569 56.100 -0.033 0.000 0.736 32 R CB -2.022 28.254 30.300 -0.040 0.000 1.308 32 R HN 0.682 nan 8.270 nan 0.000 0.409 33 P HA -0.177 nan 4.420 nan 0.000 0.221 33 P C 0.552 177.840 177.300 -0.021 0.000 1.145 33 P CA 1.147 64.233 63.100 -0.023 0.000 0.795 33 P CB 0.226 31.922 31.700 -0.006 0.000 0.775 34 D N 0.402 120.790 120.400 -0.020 0.000 2.183 34 D HA -0.065 4.575 4.640 -0.001 0.000 0.203 34 D C 1.302 177.587 176.300 -0.025 0.000 0.969 34 D CA 1.081 55.071 54.000 -0.018 0.000 0.842 34 D CB -0.235 40.556 40.800 -0.015 0.000 0.957 34 D HN 0.298 nan 8.370 nan 0.000 0.484 35 K N 0.298 120.677 120.400 -0.035 0.000 2.500 35 K HA 0.254 4.573 4.320 -0.001 0.000 0.206 35 K C 0.171 176.736 176.600 -0.057 0.000 1.034 35 K CA -0.198 56.063 56.287 -0.043 0.000 1.179 35 K CB 0.681 33.154 32.500 -0.046 0.000 0.884 35 K HN -0.004 nan 8.250 nan 0.000 0.493 36 L N 1.272 122.462 121.223 -0.056 0.000 3.634 36 L HA -0.354 3.986 4.340 -0.001 0.000 0.423 36 L C -0.825 175.976 176.870 -0.115 0.000 1.253 36 L CA 0.229 55.024 54.840 -0.075 0.000 0.885 36 L CB -2.016 39.999 42.059 -0.073 0.000 1.789 36 L HN 0.647 nan 8.230 nan 0.000 0.904 37 N N -2.544 116.089 118.700 -0.111 0.000 2.693 37 N HA -0.197 4.543 4.740 -0.001 0.000 0.249 37 N C 0.613 176.024 175.510 -0.165 0.000 1.119 37 N CA 0.525 53.486 53.050 -0.148 0.000 0.717 37 N CB -0.464 37.893 38.487 -0.216 0.000 1.071 37 N HN 0.706 nan 8.380 nan 0.000 0.555 38 A N 0.404 123.148 122.820 -0.127 0.000 2.565 38 A HA 0.249 4.569 4.320 -0.001 0.000 0.237 38 A C 0.675 178.177 177.584 -0.136 0.000 1.053 38 A CA 0.194 52.160 52.037 -0.119 0.000 0.755 38 A CB 0.268 19.215 19.000 -0.088 0.000 0.980 38 A HN 0.341 nan 8.150 nan 0.000 0.506 39 L N 2.490 123.619 121.223 -0.157 0.000 2.371 39 L HA 0.394 4.734 4.340 -0.001 0.000 0.272 39 L C 1.128 177.905 176.870 -0.155 0.000 1.124 39 L CA -0.266 54.436 54.840 -0.229 0.000 0.816 39 L CB 0.985 42.780 42.059 -0.440 0.000 1.129 39 L HN 0.924 nan 8.230 nan 0.000 0.448 40 T N -2.261 112.203 114.554 -0.149 0.000 2.949 40 T HA 0.388 4.738 4.350 -0.001 0.000 0.287 40 T C 1.028 175.750 174.700 0.037 0.000 1.034 40 T CA -0.667 61.347 62.100 -0.144 0.000 1.018 40 T CB 0.919 69.724 68.868 -0.104 0.000 1.135 40 T HN 0.245 nan 8.240 nan 0.000 0.532 41 F N 0.822 120.878 119.950 0.177 0.000 2.120 41 F HA -0.014 4.512 4.527 -0.001 0.000 0.300 41 F C 2.424 178.306 175.800 0.136 0.000 1.095 41 F CA 1.509 59.654 58.000 0.242 0.000 1.249 41 F CB -1.107 37.961 39.000 0.113 0.000 0.995 41 F HN 0.605 nan 8.300 nan 0.000 0.480 42 E N -0.068 120.199 120.200 0.112 0.000 2.152 42 E HA -0.060 4.290 4.350 -0.001 0.000 0.192 42 E C 2.348 178.883 176.600 -0.108 0.000 0.983 42 E CA 1.024 57.306 56.400 -0.196 0.000 0.818 42 E CB -0.559 28.622 29.700 -0.865 0.000 0.758 42 E HN 0.298 nan 8.360 nan 0.000 0.467 43 A N 0.065 122.861 122.820 -0.040 0.000 1.877 43 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 43 A C 1.884 179.465 177.584 -0.004 0.000 1.186 43 A CA 1.296 53.324 52.037 -0.014 0.000 0.620 43 A CB -0.937 17.988 19.000 -0.126 0.000 0.822 43 A HN 0.329 nan 8.150 nan 0.000 0.443 44 Y N -0.108 120.246 120.300 0.090 0.000 2.128 44 Y HA -0.196 4.353 4.550 -0.000 0.000 0.284 44 Y C 2.969 178.923 175.900 0.091 0.000 1.154 44 Y CA 1.147 59.304 58.100 0.096 0.000 1.149 44 Y CB -0.308 38.245 38.460 0.155 0.000 0.976 44 Y HN 0.360 nan 8.280 nan 0.000 0.505 45 A N 0.142 123.129 122.820 0.278 0.000 1.902 45 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 45 A C 1.775 179.492 177.584 0.221 0.000 1.181 45 A CA 2.166 54.331 52.037 0.213 0.000 0.623 45 A CB -0.748 18.361 19.000 0.182 0.000 0.818 45 A HN 0.375 nan 8.150 nan 0.000 0.443 46 D N -0.043 120.499 120.400 0.237 0.000 2.117 46 D HA -0.104 4.536 4.640 -0.001 0.000 0.197 46 D C 1.941 178.238 176.300 -0.005 0.000 0.987 46 D CA 0.944 55.099 54.000 0.259 0.000 0.829 46 D CB -0.340 40.672 40.800 0.353 0.000 0.961 46 D HN 0.440 nan 8.370 nan 0.000 0.460 47 L N 0.364 121.591 121.223 0.008 0.000 1.989 47 L HA -0.195 4.145 4.340 -0.001 0.000 0.211 47 L C 2.633 179.498 176.870 -0.007 0.000 1.071 47 L CA 1.301 56.119 54.840 -0.037 0.000 0.749 47 L CB -0.397 41.671 42.059 0.015 0.000 0.890 47 L HN 0.023 nan 8.230 nan 0.000 0.431 48 R N 0.225 120.766 120.500 0.067 0.000 2.080 48 R HA -0.206 4.134 4.340 -0.001 0.000 0.236 48 R C 1.857 178.201 176.300 0.073 0.000 1.137 48 R CA 2.300 58.443 56.100 0.071 0.000 0.943 48 R CB -0.268 30.088 30.300 0.093 0.000 0.846 48 R HN 0.344 nan 8.270 nan 0.000 0.431 49 D N 0.526 121.001 120.400 0.125 0.000 2.149 49 D HA -0.129 4.511 4.640 -0.001 0.000 0.201 49 D C 1.877 178.287 176.300 0.184 0.000 0.972 49 D CA 0.683 54.816 54.000 0.222 0.000 0.835 49 D CB -0.203 40.829 40.800 0.387 0.000 0.966 49 D HN 0.204 nan 8.370 nan 0.000 0.476 50 L N 0.644 121.745 121.223 -0.204 0.000 2.027 50 L HA -0.080 4.259 4.340 -0.001 0.000 0.206 50 L C 2.124 178.920 176.870 -0.124 0.000 1.074 50 L CA 1.368 55.896 54.840 -0.521 0.000 0.745 50 L CB -0.525 40.862 42.059 -1.120 0.000 0.898 50 L HN -0.029 nan 8.230 nan 0.000 0.433 51 L N -0.507 120.682 121.223 -0.057 0.000 2.083 51 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 51 L C 2.668 179.591 176.870 0.089 0.000 1.083 51 L CA 1.177 56.048 54.840 0.051 0.000 0.752 51 L CB -0.890 41.190 42.059 0.035 0.000 0.899 51 L HN 0.419 nan 8.230 nan 0.000 0.433 52 A N -0.328 122.540 122.820 0.080 0.000 1.930 52 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 52 A C 2.169 179.831 177.584 0.129 0.000 1.175 52 A CA 1.469 53.563 52.037 0.096 0.000 0.627 52 A CB -0.332 18.724 19.000 0.094 0.000 0.815 52 A HN 0.441 nan 8.150 nan 0.000 0.443 53 E N -0.236 120.061 120.200 0.163 0.000 2.107 53 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 53 E C 1.922 178.624 176.600 0.170 0.000 0.982 53 E CA 0.926 57.440 56.400 0.190 0.000 0.809 53 E CB -0.225 29.651 29.700 0.294 0.000 0.756 53 E HN 0.625 nan 8.360 nan 0.000 0.459 54 L N 0.628 121.951 121.223 0.167 0.000 2.156 54 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 54 L C 2.475 179.519 176.870 0.289 0.000 1.095 54 L CA 0.653 55.603 54.840 0.184 0.000 0.770 54 L CB -0.198 41.962 42.059 0.168 0.000 0.914 54 L HN 0.041 nan 8.230 nan 0.000 0.439 55 S N 0.171 116.031 115.700 0.268 0.000 2.357 55 S HA -0.153 4.317 4.470 -0.001 0.000 0.221 55 S C 1.961 176.660 174.600 0.164 0.000 1.031 55 S CA 1.316 59.645 58.200 0.215 0.000 0.982 55 S CB -0.243 63.011 63.200 0.091 0.000 0.853 55 S HN 0.478 nan 8.310 nan 0.000 0.458 56 R N 1.496 122.080 120.500 0.141 0.000 2.189 56 R HA 0.089 4.428 4.340 -0.001 0.000 0.223 56 R C 1.736 178.123 176.300 0.145 0.000 1.092 56 R CA 1.014 57.192 56.100 0.130 0.000 0.989 56 R CB -0.233 30.136 30.300 0.115 0.000 0.876 56 R HN 0.260 nan 8.270 nan 0.000 0.457 57 R N 0.470 121.054 120.500 0.140 0.000 2.280 57 R HA 0.188 4.528 4.340 -0.001 0.000 0.195 57 R C 0.197 176.567 176.300 0.118 0.000 0.935 57 R CA -0.191 55.979 56.100 0.117 0.000 1.033 57 R CB 0.050 30.409 30.300 0.097 0.000 0.964 57 R HN 0.153 nan 8.270 nan 0.000 0.489 58 R N 0.460 121.056 120.500 0.159 0.000 3.225 58 R HA -0.221 4.118 4.340 -0.001 0.000 0.245 58 R C 0.688 177.050 176.300 0.103 0.000 0.928 58 R CA 0.266 56.472 56.100 0.176 0.000 0.632 58 R CB -1.200 29.194 30.300 0.156 0.000 1.038 58 R HN 0.379 nan 8.270 nan 0.000 0.461 59 A N -0.281 122.574 122.820 0.059 0.000 2.123 59 A HA 0.160 4.479 4.320 -0.001 0.000 0.214 59 A C 0.792 178.333 177.584 -0.072 0.000 1.152 59 A CA 0.743 52.780 52.037 -0.001 0.000 0.728 59 A CB 0.772 19.775 19.000 0.004 0.000 0.814 59 A HN 0.154 nan 8.150 nan 0.000 0.464 60 V N -0.823 118.989 119.914 -0.170 0.000 2.925 60 V HA 0.329 4.448 4.120 -0.001 0.000 0.311 60 V C 0.348 176.295 176.094 -0.245 0.000 1.104 60 V CA -0.772 61.343 62.300 -0.308 0.000 0.954 60 V CB 2.021 33.491 31.823 -0.588 0.000 1.022 60 V HN 0.461 nan 8.190 nan 0.000 0.427 61 R N 2.158 122.588 120.500 -0.117 0.000 2.334 61 R HA 0.676 5.016 4.340 -0.001 0.000 0.212 61 R C 0.122 176.470 176.300 0.079 0.000 0.897 61 R CA 0.636 56.761 56.100 0.042 0.000 1.056 61 R CB 1.068 31.409 30.300 0.069 0.000 1.046 61 R HN 0.702 nan 8.270 nan 0.000 0.513 62 A N 0.909 123.698 122.820 -0.052 0.000 2.599 62 A HA 0.544 4.864 4.320 -0.001 0.000 0.294 62 A C -2.066 175.480 177.584 -0.064 0.000 1.055 62 A CA -0.657 51.402 52.037 0.038 0.000 0.683 62 A CB 1.350 20.372 19.000 0.036 0.000 1.278 62 A HN 0.124 nan 8.150 nan 0.000 0.412 63 L N 1.625 122.896 121.223 0.079 0.000 2.438 63 L HA 0.745 5.085 4.340 -0.001 0.000 0.270 63 L C -1.554 175.373 176.870 0.096 0.000 0.972 63 L CA -0.710 54.163 54.840 0.055 0.000 0.831 63 L CB 2.007 44.166 42.059 0.167 0.000 1.273 63 L HN 0.584 nan 8.230 nan 0.000 0.405 64 V N 5.272 125.219 119.914 0.055 0.000 2.427 64 V HA 0.407 4.526 4.120 -0.001 0.000 0.286 64 V C -0.388 175.760 176.094 0.090 0.000 1.034 64 V CA -0.547 61.795 62.300 0.071 0.000 0.893 64 V CB 1.652 33.502 31.823 0.045 0.000 0.982 64 V HN 0.537 nan 8.190 nan 0.000 0.452 65 L N 5.411 126.715 121.223 0.135 0.000 2.287 65 L HA 0.883 5.222 4.340 -0.001 0.000 0.287 65 L C 0.068 177.115 176.870 0.295 0.000 1.022 65 L CA 0.079 55.031 54.840 0.186 0.000 0.814 65 L CB 0.836 43.035 42.059 0.234 0.000 1.217 65 L HN 0.797 nan 8.230 nan 0.000 0.420 66 A N 3.092 126.054 122.820 0.238 0.000 2.527 66 A HA 0.985 5.304 4.320 -0.001 0.000 0.293 66 A C -0.574 177.095 177.584 0.142 0.000 1.117 66 A CA -0.120 52.079 52.037 0.269 0.000 0.723 66 A CB 1.708 20.802 19.000 0.156 0.000 1.313 66 A HN 0.904 nan 8.150 nan 0.000 0.411 67 G N -0.013 108.905 108.800 0.196 0.000 2.731 67 G HA2 0.571 4.530 3.960 -0.001 0.000 0.298 67 G HA3 0.571 4.530 3.960 -0.001 0.000 0.298 67 G C -1.068 173.942 174.900 0.185 0.000 1.424 67 G CA -0.462 44.662 45.100 0.040 0.000 1.029 67 G HN 0.698 nan 8.290 nan 0.000 0.518 68 E N -0.071 120.181 120.200 0.086 0.000 2.292 68 E HA 0.709 5.059 4.350 -0.001 0.000 0.258 68 E C 0.857 177.513 176.600 0.094 0.000 1.115 68 E CA 0.336 56.789 56.400 0.089 0.000 0.929 68 E CB 1.710 31.430 29.700 0.032 0.000 1.161 68 E HN 1.211 nan 8.360 nan 0.000 0.453 69 G N 0.849 109.694 108.800 0.074 0.000 2.508 69 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.220 69 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.220 69 G C 0.353 175.325 174.900 0.120 0.000 1.287 69 G CA 0.121 45.259 45.100 0.064 0.000 0.916 69 G HN 0.649 nan 8.290 nan 0.000 0.574 70 R N 0.604 121.157 120.500 0.089 0.000 2.297 70 R HA 0.464 4.804 4.340 -0.001 0.000 0.197 70 R C 1.008 177.387 176.300 0.133 0.000 0.943 70 R CA 1.167 57.325 56.100 0.095 0.000 1.038 70 R CB 0.184 30.506 30.300 0.037 0.000 0.957 70 R HN 1.759 nan 8.270 nan 0.000 0.484 71 G N -0.320 108.536 108.800 0.094 0.000 2.646 71 G HA2 0.251 4.210 3.960 -0.001 0.000 0.291 71 G HA3 0.251 4.210 3.960 -0.001 0.000 0.291 71 G C -0.964 173.771 174.900 -0.275 0.000 1.445 71 G CA -0.799 44.223 45.100 -0.130 0.000 0.814 71 G HN 0.005 nan 8.290 nan 0.000 0.495 72 F N 0.262 119.832 119.950 -0.634 0.000 2.031 72 F HA 0.268 4.795 4.527 -0.001 0.000 0.295 72 F C 1.063 176.723 175.800 -0.233 0.000 1.133 72 F CA 1.265 58.988 58.000 -0.462 0.000 1.188 72 F CB 0.113 38.850 39.000 -0.438 0.000 0.974 72 F HN 0.703 nan 8.300 nan 0.000 0.473 73 C N 0.739 119.852 119.300 -0.312 0.000 3.050 73 C HA 0.365 4.825 4.460 -0.001 0.000 0.416 73 C C 0.783 175.667 174.990 -0.176 0.000 0.994 73 C CA -0.282 58.517 59.018 -0.365 0.000 1.222 73 C CB 0.041 27.404 27.740 -0.628 0.000 1.612 73 C HN 0.588 nan 8.230 nan 0.000 0.550 74 S N 3.773 119.383 115.700 -0.150 0.000 2.593 74 S HA 0.543 5.012 4.470 -0.001 0.000 0.217 74 S C 1.009 175.552 174.600 -0.096 0.000 0.966 74 S CA 1.079 59.212 58.200 -0.113 0.000 0.914 74 S CB -0.140 63.003 63.200 -0.094 0.000 0.776 74 S HN 2.666 nan 8.310 nan 0.000 0.523 75 G N 0.232 108.980 108.800 -0.087 0.000 2.500 75 G HA2 0.225 4.184 3.960 -0.001 0.000 0.209 75 G HA3 0.225 4.184 3.960 -0.001 0.000 0.209 75 G C 0.054 174.957 174.900 0.004 0.000 1.283 75 G CA -0.575 44.513 45.100 -0.020 0.000 0.960 75 G HN 1.075 nan 8.290 nan 0.000 0.528 76 G N -0.324 108.540 108.800 0.106 0.000 2.491 76 G HA2 0.434 4.394 3.960 -0.001 0.000 0.238 76 G HA3 0.434 4.394 3.960 -0.001 0.000 0.238 76 G C 0.040 174.944 174.900 0.006 0.000 1.277 76 G CA 0.757 45.928 45.100 0.119 0.000 0.851 76 G HN 0.750 nan 8.290 nan 0.000 0.573 77 D N 1.052 121.419 120.400 -0.054 0.000 2.383 77 D HA 0.007 4.646 4.640 -0.001 0.000 0.252 77 D C 1.627 177.881 176.300 -0.077 0.000 1.166 77 D CA -0.422 53.529 54.000 -0.082 0.000 0.879 77 D CB 1.562 42.291 40.800 -0.118 0.000 1.164 77 D HN -0.008 nan 8.370 nan 0.000 0.462 78 V N 4.243 124.125 119.914 -0.052 0.000 2.490 78 V HA -0.209 3.911 4.120 -0.001 0.000 0.250 78 V C 1.760 177.824 176.094 -0.050 0.000 1.061 78 V CA 1.553 63.829 62.300 -0.040 0.000 1.064 78 V CB -0.245 31.562 31.823 -0.026 0.000 0.670 78 V HN 0.599 nan 8.190 nan 0.000 0.461 79 D N -0.272 120.093 120.400 -0.058 0.000 2.202 79 D HA -0.077 4.562 4.640 -0.001 0.000 0.214 79 D C 2.070 178.322 176.300 -0.081 0.000 0.967 79 D CA 0.958 54.926 54.000 -0.054 0.000 0.871 79 D CB -0.076 40.700 40.800 -0.041 0.000 1.020 79 D HN 0.508 nan 8.370 nan 0.000 0.474 80 E N 0.197 120.325 120.200 -0.121 0.000 2.285 80 E HA 0.036 4.385 4.350 -0.001 0.000 0.194 80 E C 2.010 178.380 176.600 -0.382 0.000 0.997 80 E CA 0.306 56.597 56.400 -0.181 0.000 0.845 80 E CB 0.636 30.232 29.700 -0.173 0.000 0.782 80 E HN 0.323 nan 8.360 nan 0.000 0.491 81 I N 0.175 120.514 120.570 -0.385 0.000 3.098 81 I HA -0.075 4.095 4.170 -0.001 0.000 0.241 81 I C 2.269 178.250 176.117 -0.227 0.000 1.081 81 I CA 0.153 61.127 61.300 -0.543 0.000 1.487 81 I CB -0.030 37.689 38.000 -0.469 0.000 1.366 81 I HN -0.008 nan 8.210 nan 0.000 0.463 82 I N 1.346 121.841 120.570 -0.126 0.000 2.127 82 I HA -0.245 3.925 4.170 -0.001 0.000 0.241 82 I C 2.685 178.782 176.117 -0.034 0.000 1.075 82 I CA 1.940 63.209 61.300 -0.052 0.000 1.334 82 I CB -1.025 36.968 38.000 -0.013 0.000 1.040 82 I HN 0.333 nan 8.210 nan 0.000 0.405 83 G N 0.680 109.459 108.800 -0.036 0.000 2.529 83 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.219 83 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.219 83 G C 1.844 176.745 174.900 0.000 0.000 1.177 83 G CA 1.126 46.216 45.100 -0.016 0.000 0.773 83 G HN 0.526 nan 8.290 nan 0.000 0.573 84 A N 0.606 123.434 122.820 0.013 0.000 1.933 84 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 84 A C 2.649 180.268 177.584 0.058 0.000 1.175 84 A CA 2.888 54.970 52.037 0.075 0.000 0.628 84 A CB -1.168 17.966 19.000 0.223 0.000 0.814 84 A HN 0.634 nan 8.150 nan 0.000 0.444 85 T N -1.462 113.113 114.554 0.034 0.000 2.915 85 T HA -0.024 4.326 4.350 -0.001 0.000 0.269 85 T C 1.642 176.340 174.700 -0.004 0.000 1.071 85 T CA 1.295 63.389 62.100 -0.010 0.000 1.132 85 T CB -0.554 68.276 68.868 -0.063 0.000 0.878 85 T HN 0.319 nan 8.240 nan 0.000 0.479 86 L N 1.871 123.097 121.223 0.004 0.000 2.362 86 L HA 0.090 4.430 4.340 -0.001 0.000 0.219 86 L C 1.588 178.460 176.870 0.004 0.000 1.134 86 L CA 0.369 55.212 54.840 0.006 0.000 0.807 86 L CB -0.559 41.504 42.059 0.007 0.000 0.927 86 L HN 0.463 nan 8.230 nan 0.000 0.447 90 T N -0.089 114.462 114.554 -0.005 0.000 2.624 90 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 90 T C 1.941 176.639 174.700 -0.002 0.000 1.041 90 T CA 2.808 64.908 62.100 -0.001 0.000 1.159 90 T CB -0.691 68.176 68.868 -0.002 0.000 0.863 90 T HN 0.653 nan 8.240 nan 0.000 0.434 91 A N 1.470 124.285 122.820 -0.008 0.000 1.902 91 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 91 A C 2.416 179.993 177.584 -0.012 0.000 1.181 91 A CA 1.569 53.600 52.037 -0.011 0.000 0.623 91 A CB -0.528 18.464 19.000 -0.014 0.000 0.818 91 A HN 0.418 nan 8.150 nan 0.000 0.443 92 R N -0.766 119.722 120.500 -0.020 0.000 2.115 92 R HA 0.053 4.393 4.340 -0.001 0.000 0.226 92 R C 2.045 178.349 176.300 0.006 0.000 1.100 92 R CA 1.043 57.125 56.100 -0.030 0.000 0.980 92 R CB -0.419 29.840 30.300 -0.069 0.000 0.875 92 R HN 0.519 nan 8.270 nan 0.000 0.445 93 L N 0.396 121.630 121.223 0.018 0.000 2.042 93 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 93 L C 2.378 179.299 176.870 0.086 0.000 1.076 93 L CA 0.913 55.792 54.840 0.066 0.000 0.749 93 L CB -0.431 41.655 42.059 0.045 0.000 0.893 93 L HN 0.205 nan 8.230 nan 0.000 0.432 94 L N -0.160 121.084 121.223 0.035 0.000 2.027 94 L HA -0.213 4.127 4.340 -0.001 0.000 0.206 94 L C 2.093 178.962 176.870 -0.001 0.000 1.074 94 L CA 1.855 56.702 54.840 0.011 0.000 0.745 94 L CB -0.700 41.356 42.059 -0.005 0.000 0.898 94 L HN 0.180 nan 8.230 nan 0.000 0.433 95 D N -0.856 119.547 120.400 0.005 0.000 2.116 95 D HA -0.272 4.368 4.640 -0.001 0.000 0.193 95 D C 2.022 178.320 176.300 -0.002 0.000 0.998 95 D CA 1.706 55.701 54.000 -0.009 0.000 0.836 95 D CB -0.332 40.460 40.800 -0.012 0.000 0.951 95 D HN 0.419 nan 8.370 nan 0.000 0.449 96 F N 1.721 121.612 119.950 -0.098 0.000 2.102 96 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 96 F C 1.817 177.554 175.800 -0.105 0.000 1.105 96 F CA 1.507 59.446 58.000 -0.101 0.000 1.239 96 F CB -0.526 38.437 39.000 -0.062 0.000 0.991 96 F HN -0.118 nan 8.300 nan 0.000 0.474 97 N N -0.365 118.202 118.700 -0.222 0.000 2.331 97 N HA -0.078 4.662 4.740 -0.001 0.000 0.180 97 N C 0.964 176.300 175.510 -0.290 0.000 1.019 97 N CA 0.299 53.147 53.050 -0.337 0.000 0.881 97 N CB -0.157 38.270 38.487 -0.099 0.000 0.972 97 N HN 0.180 nan 8.380 nan 0.000 0.435 101 G N 1.311 109.982 108.800 -0.214 0.000 2.422 101 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.218 101 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.218 101 G C 1.436 176.278 174.900 -0.098 0.000 1.146 101 G CA 1.144 46.162 45.100 -0.136 0.000 0.769 101 G HN 0.622 nan 8.290 nan 0.000 0.547 102 Q N -0.299 119.442 119.800 -0.098 0.000 2.170 102 Q HA -0.043 4.296 4.340 -0.001 0.000 0.203 102 Q C 2.817 178.799 176.000 -0.030 0.000 0.976 102 Q CA 1.037 56.802 55.803 -0.063 0.000 0.858 102 Q CB -0.132 28.573 28.738 -0.055 0.000 0.907 102 Q HN 0.404 nan 8.270 nan 0.000 0.433 103 V N -0.071 119.838 119.914 -0.009 0.000 2.295 103 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 103 V C 2.180 178.295 176.094 0.034 0.000 1.049 103 V CA 1.411 63.736 62.300 0.042 0.000 1.024 103 V CB -0.400 31.498 31.823 0.124 0.000 0.648 103 V HN 0.189 nan 8.190 nan 0.000 0.447 104 V N -0.019 119.911 119.914 0.027 0.000 2.343 104 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 104 V C 2.565 178.655 176.094 -0.007 0.000 1.051 104 V CA 2.476 64.794 62.300 0.030 0.000 1.036 104 V CB -0.771 31.072 31.823 0.033 0.000 0.654 104 V HN 0.505 nan 8.190 nan 0.000 0.451 105 R N 0.213 120.689 120.500 -0.040 0.000 2.096 105 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 105 R C 2.243 178.511 176.300 -0.053 0.000 1.127 105 R CA 1.663 57.724 56.100 -0.064 0.000 0.968 105 R CB -0.448 29.800 30.300 -0.087 0.000 0.861 105 R HN 0.492 nan 8.270 nan 0.000 0.440 106 A N 0.040 122.839 122.820 -0.036 0.000 1.972 106 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 106 A C 2.211 179.762 177.584 -0.054 0.000 1.169 106 A CA 1.431 53.445 52.037 -0.038 0.000 0.635 106 A CB -0.373 18.620 19.000 -0.012 0.000 0.810 106 A HN 0.231 nan 8.150 nan 0.000 0.446 107 V N 0.260 120.159 119.914 -0.026 0.000 2.358 107 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 107 V C 2.616 178.675 176.094 -0.058 0.000 1.047 107 V CA 1.877 64.162 62.300 -0.025 0.000 1.035 107 V CB -0.730 31.111 31.823 0.030 0.000 0.658 107 V HN 0.460 nan 8.190 nan 0.000 0.452 108 R N 0.246 120.720 120.500 -0.044 0.000 2.189 108 R HA -0.066 4.273 4.340 -0.001 0.000 0.223 108 R C 1.751 178.001 176.300 -0.083 0.000 1.092 108 R CA 0.913 56.983 56.100 -0.050 0.000 0.989 108 R CB -0.346 29.936 30.300 -0.030 0.000 0.876 108 R HN 0.630 nan 8.270 nan 0.000 0.457 109 E N -0.554 119.584 120.200 -0.102 0.000 2.481 109 E HA 0.094 4.443 4.350 -0.001 0.000 0.198 109 E C -0.092 176.403 176.600 -0.175 0.000 1.027 109 E CA -0.349 55.983 56.400 -0.113 0.000 0.900 109 E CB 0.390 30.040 29.700 -0.084 0.000 0.993 109 E HN 0.067 nan 8.360 nan 0.000 0.482 110 C N 3.425 122.555 119.300 -0.282 0.000 2.611 110 C HA 0.007 4.466 4.460 -0.001 0.000 0.416 110 C C -1.396 173.260 174.990 -0.556 0.000 1.366 110 C CA -0.829 57.843 59.018 -0.577 0.000 1.761 110 C CB 0.048 27.191 27.740 -0.996 0.000 2.619 110 C HN 0.268 nan 8.230 nan 0.000 0.606 111 P HA 0.228 nan 4.420 nan 0.000 0.220 111 P C -0.767 176.524 177.300 -0.014 0.000 1.793 111 P CA 0.280 63.288 63.100 -0.153 0.000 0.917 111 P CB -0.410 31.299 31.700 0.015 0.000 1.755 112 F N -2.928 117.054 119.950 0.053 0.000 2.703 112 F HA 0.647 5.174 4.527 -0.000 0.000 0.308 112 F C -3.196 172.646 175.800 0.069 0.000 1.126 112 F CA -3.460 54.579 58.000 0.065 0.000 0.959 112 F CB 0.107 39.142 39.000 0.059 0.000 1.297 112 F HN -0.356 nan 8.300 nan 0.000 0.441 113 P HA 0.287 nan 4.420 nan 0.000 0.271 113 P C -0.831 176.660 177.300 0.319 0.000 1.216 113 P CA -0.241 63.010 63.100 0.250 0.000 0.776 113 P CB 1.552 33.408 31.700 0.260 0.000 0.881 114 V N 4.932 124.995 119.914 0.248 0.000 2.459 114 V HA 0.402 4.522 4.120 -0.001 0.000 0.295 114 V C 0.390 176.629 176.094 0.242 0.000 1.029 114 V CA -0.449 61.993 62.300 0.236 0.000 0.874 114 V CB 1.221 33.145 31.823 0.168 0.000 0.985 114 V HN 0.364 nan 8.190 nan 0.000 0.438 115 I N 3.891 124.579 120.570 0.198 0.000 2.418 115 I HA 0.663 4.833 4.170 -0.001 0.000 0.287 115 I C 0.324 176.514 176.117 0.120 0.000 1.008 115 I CA -0.556 60.850 61.300 0.176 0.000 1.104 115 I CB 1.875 39.931 38.000 0.092 0.000 1.264 115 I HN 0.653 nan 8.210 nan 0.000 0.438 116 A N 5.120 127.990 122.820 0.084 0.000 2.289 116 A HA 0.775 5.095 4.320 -0.001 0.000 0.298 116 A C 0.180 177.710 177.584 -0.090 0.000 1.208 116 A CA -0.453 51.569 52.037 -0.024 0.000 0.845 116 A CB 0.578 19.490 19.000 -0.146 0.000 1.125 116 A HN 0.803 nan 8.150 nan 0.000 0.517 117 A N 4.072 126.859 122.820 -0.054 0.000 2.366 117 A HA 0.586 4.905 4.320 -0.001 0.000 0.322 117 A C -0.181 177.349 177.584 -0.090 0.000 1.397 117 A CA -0.278 51.752 52.037 -0.012 0.000 0.984 117 A CB -0.371 18.687 19.000 0.096 0.000 1.149 117 A HN 0.796 nan 8.150 nan 0.000 0.540 118 L N 3.267 124.375 121.223 -0.191 0.000 2.334 118 L HA 0.744 5.083 4.340 -0.001 0.000 0.275 118 L C 0.018 176.859 176.870 -0.048 0.000 1.036 118 L CA -0.748 53.889 54.840 -0.338 0.000 0.807 118 L CB 1.521 43.301 42.059 -0.465 0.000 1.231 118 L HN 1.013 nan 8.230 nan 0.000 0.438 119 H N 0.121 119.114 119.070 -0.129 0.000 3.060 119 H HA 0.597 5.152 4.556 -0.001 0.000 0.330 119 H C -0.101 175.193 175.328 -0.058 0.000 1.305 119 H CA -0.341 55.662 56.048 -0.075 0.000 1.209 119 H CB 0.709 30.456 29.762 -0.026 0.000 1.913 119 H HN 0.819 nan 8.280 nan 0.000 0.534 120 G N -0.126 108.654 108.800 -0.032 0.000 2.564 120 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.273 120 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.273 120 G C -0.594 174.211 174.900 -0.158 0.000 1.242 120 G CA -0.125 44.934 45.100 -0.068 0.000 0.951 120 G HN 0.962 nan 8.290 nan 0.000 0.564 121 V N 1.274 121.105 119.914 -0.137 0.000 2.530 121 V HA 0.542 4.662 4.120 -0.001 0.000 0.282 121 V C 0.960 176.964 176.094 -0.151 0.000 1.048 121 V CA 0.591 62.805 62.300 -0.144 0.000 0.997 121 V CB 0.871 32.632 31.823 -0.105 0.000 0.987 121 V HN 1.893 nan 8.190 nan 0.000 0.477 122 A N 4.753 127.449 122.820 -0.207 0.000 2.466 122 A HA 0.865 5.185 4.320 -0.001 0.000 0.291 122 A C -0.189 177.279 177.584 -0.193 0.000 1.234 122 A CA -0.130 51.819 52.037 -0.145 0.000 0.752 122 A CB 0.944 19.750 19.000 -0.324 0.000 1.153 122 A HN 1.226 nan 8.150 nan 0.000 0.458 123 A N 1.676 124.403 122.820 -0.156 0.000 2.435 123 A HA 0.923 5.242 4.320 -0.001 0.000 0.304 123 A C 0.851 178.298 177.584 -0.228 0.000 1.064 123 A CA 0.243 52.149 52.037 -0.218 0.000 0.727 123 A CB 0.804 19.701 19.000 -0.172 0.000 1.284 123 A HN 2.699 nan 8.150 nan 0.000 0.415 124 G N 0.832 109.389 108.800 -0.404 0.000 2.611 124 G HA2 0.034 3.994 3.960 -0.001 0.000 0.301 124 G HA3 0.034 3.994 3.960 -0.001 0.000 0.301 124 G C 1.443 176.334 174.900 -0.016 0.000 1.233 124 G CA 1.689 46.468 45.100 -0.534 0.000 0.993 124 G HN 2.260 nan 8.290 nan 0.000 0.553 125 A N -0.217 122.743 122.820 0.234 0.000 2.024 125 A HA 0.210 4.530 4.320 -0.001 0.000 0.220 125 A C 2.931 180.631 177.584 0.194 0.000 1.164 125 A CA 2.688 54.927 52.037 0.337 0.000 0.643 125 A CB -1.146 18.089 19.000 0.391 0.000 0.806 125 A HN 2.184 nan 8.150 nan 0.000 0.451 126 G N -0.449 108.397 108.800 0.077 0.000 2.418 126 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.217 126 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.217 126 G C 1.740 176.738 174.900 0.163 0.000 1.158 126 G CA 1.377 46.528 45.100 0.085 0.000 0.771 126 G HN 0.793 nan 8.290 nan 0.000 0.545 127 A N 0.085 122.902 122.820 -0.005 0.000 1.902 127 A HA 0.083 4.403 4.320 -0.001 0.000 0.217 127 A C 2.585 180.258 177.584 0.149 0.000 1.181 127 A CA 1.924 53.898 52.037 -0.106 0.000 0.623 127 A CB -0.522 18.012 19.000 -0.777 0.000 0.818 127 A HN 0.289 nan 8.150 nan 0.000 0.443 128 V N 0.032 120.109 119.914 0.273 0.000 2.453 128 V HA -0.191 3.929 4.120 -0.001 0.000 0.247 128 V C 2.501 178.764 176.094 0.282 0.000 1.048 128 V CA 1.529 64.060 62.300 0.386 0.000 1.049 128 V CB -0.835 31.235 31.823 0.410 0.000 0.672 128 V HN 0.536 nan 8.190 nan 0.000 0.457 129 L N 0.432 121.808 121.223 0.255 0.000 2.012 129 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 129 L C 2.807 179.817 176.870 0.234 0.000 1.073 129 L CA 1.789 56.767 54.840 0.231 0.000 0.748 129 L CB -0.829 41.368 42.059 0.231 0.000 0.891 129 L HN 0.380 nan 8.230 nan 0.000 0.431 130 A N -0.123 122.851 122.820 0.256 0.000 1.902 130 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 130 A C 2.203 179.901 177.584 0.190 0.000 1.181 130 A CA 1.736 53.866 52.037 0.155 0.000 0.623 130 A CB -0.734 18.301 19.000 0.058 0.000 0.818 130 A HN 0.337 nan 8.150 nan 0.000 0.443 131 L N -0.297 121.079 121.223 0.254 0.000 2.079 131 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 131 L C 2.584 179.536 176.870 0.137 0.000 1.081 131 L CA 2.159 57.129 54.840 0.218 0.000 0.752 131 L CB -0.574 41.676 42.059 0.319 0.000 0.896 131 L HN 0.337 nan 8.230 nan 0.000 0.433 132 A N -0.451 122.455 122.820 0.144 0.000 2.066 132 A HA 0.307 4.626 4.320 -0.001 0.000 0.218 132 A C 1.514 179.139 177.584 0.068 0.000 1.157 132 A CA 0.635 52.732 52.037 0.099 0.000 0.670 132 A CB -1.056 18.006 19.000 0.103 0.000 0.804 132 A HN 0.497 nan 8.150 nan 0.000 0.453 133 A N 0.275 123.146 122.820 0.085 0.000 2.507 133 A HA 0.242 4.561 4.320 -0.001 0.000 0.235 133 A C 0.767 178.362 177.584 0.019 0.000 1.070 133 A CA 0.323 52.406 52.037 0.077 0.000 0.768 133 A CB 0.190 19.253 19.000 0.105 0.000 1.011 133 A HN 0.424 nan 8.150 nan 0.000 0.502 134 D N -0.072 120.333 120.400 0.008 0.000 2.149 134 D HA 0.010 4.650 4.640 -0.001 0.000 0.201 134 D C -0.280 175.771 176.300 -0.415 0.000 0.972 134 D CA 1.525 55.417 54.000 -0.181 0.000 0.835 134 D CB -0.014 40.713 40.800 -0.121 0.000 0.966 134 D HN 0.496 nan 8.370 nan 0.000 0.476 135 F N -0.076 119.881 119.950 0.011 0.000 2.540 135 F HA 0.433 4.960 4.527 -0.000 0.000 0.317 135 F C 0.325 176.130 175.800 0.009 0.000 1.104 135 F CA -1.009 56.995 58.000 0.006 0.000 0.913 135 F CB 1.785 40.783 39.000 -0.002 0.000 1.170 135 F HN -0.567 nan 8.300 nan 0.000 0.450 136 R N 2.021 122.628 120.500 0.179 0.000 2.275 136 R HA 0.591 4.931 4.340 -0.001 0.000 0.326 136 R C -1.524 174.837 176.300 0.102 0.000 0.973 136 R CA -0.593 55.573 56.100 0.110 0.000 0.854 136 R CB 1.695 32.073 30.300 0.129 0.000 1.156 136 R HN 0.405 nan 8.270 nan 0.000 0.487 137 V N 2.937 122.884 119.914 0.056 0.000 2.333 137 V HA 0.606 4.726 4.120 -0.001 0.000 0.274 137 V C -0.137 175.959 176.094 0.003 0.000 1.028 137 V CA -0.582 61.741 62.300 0.038 0.000 0.851 137 V CB 1.304 33.140 31.823 0.022 0.000 1.000 137 V HN 0.842 nan 8.190 nan 0.000 0.456 138 A N 4.093 126.923 122.820 0.016 0.000 2.371 138 A HA 0.784 5.104 4.320 -0.001 0.000 0.311 138 A C -0.578 177.015 177.584 0.014 0.000 1.068 138 A CA -0.697 51.339 52.037 -0.002 0.000 0.744 138 A CB 1.384 20.391 19.000 0.010 0.000 1.239 138 A HN 0.813 nan 8.150 nan 0.000 0.435 139 D N 1.927 122.338 120.400 0.017 0.000 2.387 139 D HA 0.421 5.061 4.640 -0.001 0.000 0.251 139 D C -2.207 174.104 176.300 0.018 0.000 1.141 139 D CA -1.962 52.050 54.000 0.021 0.000 0.987 139 D CB 0.556 41.369 40.800 0.022 0.000 1.116 139 D HN 0.098 nan 8.370 nan 0.000 0.491 140 P HA -0.039 nan 4.420 nan 0.000 0.230 140 P C 1.005 178.313 177.300 0.013 0.000 1.158 140 P CA 1.144 64.254 63.100 0.017 0.000 0.769 140 P CB -0.049 31.660 31.700 0.014 0.000 0.807 141 S N -2.988 112.721 115.700 0.014 0.000 2.562 141 S HA 0.022 4.492 4.470 -0.001 0.000 0.221 141 S C 0.875 175.463 174.600 -0.021 0.000 0.975 141 S CA 0.023 58.229 58.200 0.009 0.000 0.918 141 S CB -1.464 61.753 63.200 0.028 0.000 0.772 141 S HN 0.009 nan 8.310 nan 0.000 0.531 142 T N 3.497 118.025 114.554 -0.043 0.000 2.908 142 T HA 0.200 4.549 4.350 -0.001 0.000 0.301 142 T C -0.060 174.554 174.700 -0.143 0.000 1.019 142 T CA 0.372 62.383 62.100 -0.149 0.000 1.152 142 T CB 0.136 68.885 68.868 -0.199 0.000 0.966 142 T HN 0.380 nan 8.240 nan 0.000 0.540 143 R N 2.059 122.425 120.500 -0.222 0.000 2.473 143 R HA 0.377 4.716 4.340 -0.001 0.000 0.303 143 R C -1.074 175.098 176.300 -0.213 0.000 1.002 143 R CA -0.477 55.548 56.100 -0.125 0.000 0.884 143 R CB 1.124 31.382 30.300 -0.070 0.000 1.173 143 R HN 0.486 nan 8.270 nan 0.000 0.464 144 F N 1.570 121.469 119.950 -0.084 0.000 2.385 144 F HA 0.593 5.120 4.527 -0.001 0.000 0.336 144 F C 0.639 176.337 175.800 -0.169 0.000 1.100 144 F CA -0.419 57.481 58.000 -0.167 0.000 1.116 144 F CB 1.775 40.705 39.000 -0.116 0.000 1.166 144 F HN 0.448 nan 8.300 nan 0.000 0.511 145 A N 3.592 126.338 122.820 -0.124 0.000 2.446 145 A HA 0.603 4.922 4.320 -0.001 0.000 0.282 145 A C -1.412 175.994 177.584 -0.296 0.000 1.102 145 A CA -0.553 51.417 52.037 -0.112 0.000 0.737 145 A CB -0.022 18.926 19.000 -0.087 0.000 1.212 145 A HN 0.607 nan 8.150 nan 0.000 0.434 146 F N 3.451 123.395 119.950 -0.010 0.000 2.605 146 F HA 0.262 4.789 4.527 -0.001 0.000 0.352 146 F C 0.878 176.572 175.800 -0.177 0.000 1.236 146 F CA -0.380 57.577 58.000 -0.073 0.000 1.267 146 F CB 0.592 39.661 39.000 0.116 0.000 1.632 146 F HN 0.520 nan 8.300 nan 0.000 0.639 147 L N -1.764 119.261 121.223 -0.330 0.000 2.848 147 L HA 0.340 4.680 4.340 -0.001 0.000 0.240 147 L C 0.934 177.699 176.870 -0.175 0.000 1.232 147 L CA -0.063 54.668 54.840 -0.182 0.000 1.031 147 L CB -1.742 40.229 42.059 -0.146 0.000 1.338 147 L HN 0.135 nan 8.230 nan 0.000 0.509 148 F N 1.031 121.051 119.950 0.117 0.000 2.120 148 F HA -0.239 4.288 4.527 -0.001 0.000 0.300 148 F C 2.685 178.531 175.800 0.077 0.000 1.095 148 F CA 2.004 60.063 58.000 0.099 0.000 1.249 148 F CB -1.531 37.536 39.000 0.112 0.000 0.995 148 F HN 0.420 nan 8.300 nan 0.000 0.480 149 T N -2.002 112.694 114.554 0.236 0.000 3.007 149 T HA -0.106 4.244 4.350 -0.001 0.000 0.270 149 T C 1.924 176.683 174.700 0.099 0.000 1.107 149 T CA 0.582 62.772 62.100 0.150 0.000 1.118 149 T CB -0.242 68.699 68.868 0.120 0.000 0.889 149 T HN 0.073 nan 8.240 nan 0.000 0.506 150 R N 1.474 122.020 120.500 0.076 0.000 2.189 150 R HA 0.075 4.415 4.340 -0.001 0.000 0.223 150 R C 2.273 178.603 176.300 0.049 0.000 1.092 150 R CA 1.033 57.160 56.100 0.044 0.000 0.989 150 R CB -0.994 29.314 30.300 0.014 0.000 0.876 150 R HN 0.645 nan 8.270 nan 0.000 0.457 151 V N -3.703 116.256 119.914 0.075 0.000 3.376 151 V HA 0.477 4.597 4.120 -0.001 0.000 0.313 151 V C 0.927 177.072 176.094 0.085 0.000 1.393 151 V CA 0.369 62.715 62.300 0.076 0.000 1.125 151 V CB 0.128 32.005 31.823 0.090 0.000 1.037 151 V HN 0.310 nan 8.190 nan 0.000 0.440 152 G N 0.687 109.539 108.800 0.087 0.000 2.136 152 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.242 152 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.242 152 G C -0.162 174.791 174.900 0.089 0.000 0.989 152 G CA 0.611 45.756 45.100 0.077 0.000 0.682 152 G HN 0.597 nan 8.290 nan 0.000 0.522 153 L N 0.435 121.734 121.223 0.127 0.000 2.331 153 L HA 0.752 5.092 4.340 -0.001 0.000 0.268 153 L C 1.254 178.201 176.870 0.127 0.000 1.015 153 L CA -0.439 54.476 54.840 0.124 0.000 0.807 153 L CB 1.680 43.835 42.059 0.161 0.000 1.293 153 L HN 0.366 nan 8.230 nan 0.000 0.451 154 S N -0.976 114.766 115.700 0.071 0.000 2.632 154 S HA 0.257 4.727 4.470 -0.001 0.000 0.271 154 S C 0.959 175.599 174.600 0.066 0.000 1.260 154 S CA -0.121 58.116 58.200 0.063 0.000 1.010 154 S CB 1.462 64.672 63.200 0.018 0.000 0.965 154 S HN 0.779 nan 8.310 nan 0.000 0.534 155 G N 0.241 109.108 108.800 0.112 0.000 2.625 155 G HA2 0.180 4.140 3.960 -0.001 0.000 0.214 155 G HA3 0.180 4.140 3.960 -0.001 0.000 0.214 155 G C 0.772 175.661 174.900 -0.018 0.000 1.132 155 G CA 0.128 45.321 45.100 0.156 0.000 0.782 155 G HN 1.110 nan 8.290 nan 0.000 0.538 156 G N 0.198 108.953 108.800 -0.074 0.000 3.541 156 G HA2 0.389 4.349 3.960 -0.001 0.000 0.253 156 G HA3 0.389 4.349 3.960 -0.001 0.000 0.253 156 G C -0.447 174.326 174.900 -0.211 0.000 1.017 156 G CA -0.320 44.718 45.100 -0.103 0.000 1.832 156 G HN 0.353 nan 8.290 nan 0.000 0.649 160 A N 1.186 124.039 122.820 0.054 0.000 1.908 160 A HA 0.315 4.634 4.320 -0.001 0.000 0.218 160 A C 2.659 180.251 177.584 0.012 0.000 1.181 160 A CA 2.655 54.744 52.037 0.087 0.000 0.627 160 A CB -0.593 18.518 19.000 0.186 0.000 0.818 160 A HN 1.257 nan 8.150 nan 0.000 0.445 161 A N -2.022 120.802 122.820 0.007 0.000 2.014 161 A HA 0.014 4.334 4.320 -0.001 0.000 0.218 161 A C 2.042 179.633 177.584 0.012 0.000 1.163 161 A CA 1.454 53.484 52.037 -0.011 0.000 0.652 161 A CB -0.598 18.397 19.000 -0.009 0.000 0.808 161 A HN 0.758 nan 8.150 nan 0.000 0.449 162 Y N 0.072 120.337 120.300 -0.059 0.000 2.176 162 Y HA 0.002 4.551 4.550 -0.001 0.000 0.291 162 Y C 1.907 177.774 175.900 -0.056 0.000 1.122 162 Y CA 1.638 59.706 58.100 -0.053 0.000 1.128 162 Y CB -0.209 38.223 38.460 -0.047 0.000 1.005 162 Y HN 0.167 nan 8.280 nan 0.000 0.509 163 L N -0.566 120.716 121.223 0.100 0.000 2.027 163 L HA -0.175 4.164 4.340 -0.001 0.000 0.206 163 L C 2.370 179.173 176.870 -0.112 0.000 1.074 163 L CA 0.951 55.796 54.840 0.009 0.000 0.745 163 L CB -0.654 41.478 42.059 0.122 0.000 0.898 163 L HN 0.321 nan 8.230 nan 0.000 0.433 164 L N 0.702 121.848 121.223 -0.127 0.000 2.017 164 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 164 L C -0.513 176.249 176.870 -0.180 0.000 1.073 164 L CA 2.124 56.843 54.840 -0.202 0.000 0.745 164 L CB -1.565 40.281 42.059 -0.355 0.000 0.894 164 L HN 0.074 nan 8.230 nan 0.000 0.432 165 P HA -0.157 nan 4.420 nan 0.000 0.218 165 P C 1.297 178.501 177.300 -0.159 0.000 1.148 165 P CA 1.549 64.557 63.100 -0.153 0.000 0.822 165 P CB -0.138 31.470 31.700 -0.153 0.000 0.784 166 R N -1.024 119.353 120.500 -0.204 0.000 2.236 166 R HA 0.038 4.377 4.340 -0.001 0.000 0.208 166 R C 1.765 177.982 176.300 -0.139 0.000 1.036 166 R CA 0.552 56.534 56.100 -0.197 0.000 1.001 166 R CB -0.369 29.760 30.300 -0.285 0.000 0.896 166 R HN 0.151 nan 8.270 nan 0.000 0.464 167 V N -0.384 119.454 119.914 -0.127 0.000 2.581 167 V HA -0.062 4.057 4.120 -0.001 0.000 0.240 167 V C 1.717 177.759 176.094 -0.087 0.000 1.054 167 V CA 1.232 63.470 62.300 -0.103 0.000 1.076 167 V CB 0.843 32.607 31.823 -0.099 0.000 0.748 167 V HN 0.224 nan 8.190 nan 0.000 0.474 168 V N -2.366 117.497 119.914 -0.084 0.000 3.477 168 V HA 0.796 4.916 4.120 -0.001 0.000 0.297 168 V C 0.621 176.728 176.094 0.021 0.000 1.433 168 V CA 0.213 62.495 62.300 -0.029 0.000 1.052 168 V CB -0.257 31.538 31.823 -0.047 0.000 0.895 168 V HN 0.829 nan 8.190 nan 0.000 0.438 169 G N 0.529 109.300 108.800 -0.047 0.000 2.675 169 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.686 169 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.686 169 G C -0.372 174.474 174.900 -0.090 0.000 1.215 169 G CA -0.130 44.927 45.100 -0.071 0.000 0.777 169 G HN 0.784 nan 8.290 nan 0.000 0.638 170 L N 2.018 123.178 121.223 -0.105 0.000 2.131 170 L HA 0.206 4.546 4.340 -0.001 0.000 0.210 170 L C 2.619 179.428 176.870 -0.102 0.000 1.092 170 L CA 3.544 58.324 54.840 -0.099 0.000 0.759 170 L CB -0.808 41.196 42.059 -0.091 0.000 0.903 170 L HN 1.191 nan 8.230 nan 0.000 0.435 171 G N -1.755 106.956 108.800 -0.148 0.000 2.414 171 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.215 171 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.215 171 G C 1.438 176.262 174.900 -0.126 0.000 1.188 171 G CA 0.797 45.795 45.100 -0.170 0.000 0.783 171 G HN 0.517 nan 8.290 nan 0.000 0.537 172 H N 1.022 120.053 119.070 -0.064 0.000 2.352 172 H HA 0.001 4.556 4.556 -0.001 0.000 0.299 172 H C 2.931 178.200 175.328 -0.098 0.000 1.097 172 H CA 1.228 57.233 56.048 -0.072 0.000 1.311 172 H CB -0.729 28.986 29.762 -0.079 0.000 1.377 172 H HN 0.372 nan 8.280 nan 0.000 0.504 173 A N 0.402 123.217 122.820 -0.009 0.000 1.902 173 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 173 A C 2.640 180.177 177.584 -0.078 0.000 1.181 173 A CA 2.120 54.096 52.037 -0.103 0.000 0.623 173 A CB -0.888 18.034 19.000 -0.131 0.000 0.818 173 A HN 0.424 nan 8.150 nan 0.000 0.443 174 T N -0.715 113.810 114.554 -0.048 0.000 2.708 174 T HA -0.164 4.186 4.350 -0.001 0.000 0.266 174 T C 2.067 176.765 174.700 -0.004 0.000 1.037 174 T CA 1.568 63.651 62.100 -0.028 0.000 1.146 174 T CB -0.254 68.596 68.868 -0.029 0.000 0.865 174 T HN 0.596 nan 8.240 nan 0.000 0.435 175 R N 0.332 120.839 120.500 0.011 0.000 2.097 175 R HA -0.117 4.223 4.340 -0.001 0.000 0.236 175 R C 2.251 178.577 176.300 0.042 0.000 1.135 175 R CA 1.476 57.597 56.100 0.035 0.000 0.934 175 R CB -0.540 29.797 30.300 0.062 0.000 0.846 175 R HN 0.207 nan 8.270 nan 0.000 0.431 176 L N 0.829 122.069 121.223 0.028 0.000 2.012 176 L HA -0.091 4.249 4.340 -0.001 0.000 0.210 176 L C 1.317 178.238 176.870 0.084 0.000 1.073 176 L CA 1.494 56.365 54.840 0.051 0.000 0.748 176 L CB -0.579 41.455 42.059 -0.041 0.000 0.891 176 L HN 0.190 nan 8.230 nan 0.000 0.431 180 G N 1.622 110.482 108.800 0.100 0.000 2.258 180 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.274 180 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.274 180 G C -0.087 174.861 174.900 0.079 0.000 1.021 180 G CA 0.723 45.888 45.100 0.107 0.000 0.798 180 G HN 0.346 nan 8.290 nan 0.000 0.507 181 D N 0.312 120.760 120.400 0.080 0.000 2.357 181 D HA 0.389 5.028 4.640 -0.001 0.000 0.242 181 D C 1.105 177.450 176.300 0.075 0.000 1.153 181 D CA 0.361 54.397 54.000 0.061 0.000 0.918 181 D CB 0.601 41.433 40.800 0.053 0.000 1.181 181 D HN 0.097 nan 8.370 nan 0.000 0.435 182 T N 0.604 115.189 114.554 0.053 0.000 2.930 182 T HA 0.221 4.571 4.350 -0.001 0.000 0.306 182 T C 0.127 174.877 174.700 0.084 0.000 1.045 182 T CA -0.296 61.840 62.100 0.060 0.000 1.134 182 T CB 0.577 69.464 68.868 0.031 0.000 0.961 182 T HN -0.009 nan 8.240 nan 0.000 0.545 183 V N 5.428 125.421 119.914 0.132 0.000 2.350 183 V HA 0.345 4.465 4.120 -0.001 0.000 0.285 183 V C 0.562 176.757 176.094 0.169 0.000 1.014 183 V CA -0.840 61.543 62.300 0.138 0.000 0.831 183 V CB 0.978 32.895 31.823 0.156 0.000 1.000 183 V HN 0.744 nan 8.190 nan 0.000 0.433 184 R N 2.756 123.316 120.500 0.099 0.000 2.580 184 R HA 0.562 4.902 4.340 -0.001 0.000 0.267 184 R C 1.625 177.986 176.300 0.101 0.000 1.125 184 R CA 0.008 56.158 56.100 0.084 0.000 1.188 184 R CB 0.579 30.906 30.300 0.044 0.000 1.155 184 R HN 0.705 nan 8.270 nan 0.000 0.586 185 A N 1.901 124.770 122.820 0.082 0.000 1.917 185 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 185 A C -0.628 176.992 177.584 0.060 0.000 1.182 185 A CA 1.492 53.581 52.037 0.086 0.000 0.633 185 A CB -1.431 17.602 19.000 0.055 0.000 0.819 185 A HN 0.548 nan 8.150 nan 0.000 0.448 186 P HA -0.170 nan 4.420 nan 0.000 0.215 186 P C 1.538 178.842 177.300 0.006 0.000 1.157 186 P CA 1.545 64.657 63.100 0.020 0.000 0.868 186 P CB -0.048 31.660 31.700 0.015 0.000 0.788 187 E N -0.340 119.861 120.200 0.002 0.000 2.051 187 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 187 E C 1.939 178.505 176.600 -0.057 0.000 0.991 187 E CA 1.199 57.578 56.400 -0.035 0.000 0.799 187 E CB -0.536 29.144 29.700 -0.033 0.000 0.748 187 E HN 0.020 nan 8.360 nan 0.000 0.449 188 A N 1.467 124.280 122.820 -0.011 0.000 1.908 188 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 188 A C 2.133 179.692 177.584 -0.041 0.000 1.181 188 A CA 1.640 53.654 52.037 -0.038 0.000 0.627 188 A CB -0.571 18.497 19.000 0.113 0.000 0.818 188 A HN 0.281 nan 8.150 nan 0.000 0.445 189 E N -0.240 119.960 120.200 0.000 0.000 2.077 189 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 189 E C 2.248 178.834 176.600 -0.024 0.000 0.989 189 E CA 1.044 57.444 56.400 0.000 0.000 0.800 189 E CB -0.279 29.430 29.700 0.015 0.000 0.746 189 E HN 0.626 nan 8.360 nan 0.000 0.452 190 R N 0.587 121.065 120.500 -0.037 0.000 2.083 190 R HA -0.125 4.215 4.340 -0.001 0.000 0.237 190 R C 2.577 178.840 176.300 -0.062 0.000 1.137 190 R CA 1.892 57.966 56.100 -0.044 0.000 0.951 190 R CB -0.379 29.888 30.300 -0.056 0.000 0.851 190 R HN 0.301 nan 8.270 nan 0.000 0.434 191 I N -3.600 116.899 120.570 -0.119 0.000 3.684 191 I HA 0.306 4.476 4.170 -0.001 0.000 0.304 191 I C 0.714 176.777 176.117 -0.089 0.000 1.278 191 I CA 0.830 62.042 61.300 -0.147 0.000 1.272 191 I CB 0.673 38.456 38.000 -0.361 0.000 1.029 191 I HN 0.347 nan 8.210 nan 0.000 0.458 192 G N 1.847 110.600 108.800 -0.078 0.000 2.148 192 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.203 192 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.203 192 G C 0.461 175.310 174.900 -0.085 0.000 0.993 192 G CA 0.177 45.239 45.100 -0.064 0.000 0.661 192 G HN 0.396 nan 8.290 nan 0.000 0.518 193 L N -0.169 120.980 121.223 -0.122 0.000 2.509 193 L HA 0.428 4.767 4.340 -0.001 0.000 0.222 193 L C 1.062 177.905 176.870 -0.044 0.000 1.123 193 L CA 0.566 55.304 54.840 -0.171 0.000 0.856 193 L CB 0.133 41.931 42.059 -0.436 0.000 0.985 193 L HN 0.286 nan 8.230 nan 0.000 0.456 194 I N -1.421 119.152 120.570 0.005 0.000 2.406 194 I HA 0.125 4.295 4.170 -0.001 0.000 0.290 194 I C 0.829 176.980 176.117 0.056 0.000 0.999 194 I CA -0.091 61.249 61.300 0.066 0.000 1.124 194 I CB 2.140 40.192 38.000 0.086 0.000 1.289 194 I HN -0.132 nan 8.210 nan 0.000 0.441 195 S N 3.421 119.173 115.700 0.087 0.000 2.421 195 S HA 0.019 4.489 4.470 -0.001 0.000 0.224 195 S C 0.456 175.125 174.600 0.116 0.000 1.035 195 S CA 0.498 58.770 58.200 0.119 0.000 0.953 195 S CB 0.080 63.420 63.200 0.233 0.000 0.810 195 S HN 0.719 nan 8.310 nan 0.000 0.497 196 E N 0.387 120.644 120.200 0.095 0.000 2.307 196 E HA 0.369 4.718 4.350 -0.001 0.000 0.280 196 E C -1.897 174.733 176.600 0.049 0.000 0.900 196 E CA -0.532 55.907 56.400 0.064 0.000 0.790 196 E CB 1.193 30.925 29.700 0.053 0.000 1.261 196 E HN 0.067 nan 8.360 nan 0.000 0.405 197 L N 4.613 125.860 121.223 0.040 0.000 2.265 197 L HA 0.451 4.790 4.340 -0.001 0.000 0.288 197 L C -0.044 176.840 176.870 0.023 0.000 1.058 197 L CA 0.232 55.093 54.840 0.034 0.000 0.809 197 L CB 1.236 43.315 42.059 0.033 0.000 1.179 197 L HN 0.697 nan 8.230 nan 0.000 0.429 198 T N 0.893 115.458 114.554 0.019 0.000 2.910 198 T HA 0.531 4.881 4.350 -0.001 0.000 0.279 198 T C 0.157 174.862 174.700 0.009 0.000 0.989 198 T CA -0.803 61.304 62.100 0.011 0.000 0.968 198 T CB 0.732 69.603 68.868 0.006 0.000 1.135 198 T HN 0.642 nan 8.240 nan 0.000 0.562 199 E N 0.377 120.579 120.200 0.004 0.000 2.345 199 E HA 0.255 4.604 4.350 -0.001 0.000 0.259 199 E C -0.280 176.318 176.600 -0.002 0.000 1.117 199 E CA -0.582 55.819 56.400 0.001 0.000 0.913 199 E CB 0.555 30.254 29.700 -0.001 0.000 1.057 199 E HN 0.627 nan 8.360 nan 0.000 0.432 200 E N -0.191 120.008 120.200 -0.002 0.000 2.568 200 E HA -0.009 4.340 4.350 -0.001 0.000 0.262 200 E C 0.780 177.368 176.600 -0.021 0.000 0.961 200 E CA 1.643 58.039 56.400 -0.007 0.000 0.945 200 E CB 0.190 29.887 29.700 -0.006 0.000 0.924 200 E HN 0.701 nan 8.360 nan 0.000 0.467 201 G N 3.790 112.567 108.800 -0.037 0.000 2.175 201 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.265 201 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.265 201 G C 0.822 175.686 174.900 -0.060 0.000 0.979 201 G CA 0.716 45.776 45.100 -0.066 0.000 0.663 201 G HN 0.558 nan 8.290 nan 0.000 0.533 202 R N -0.333 120.145 120.500 -0.037 0.000 2.472 202 R HA 0.503 4.843 4.340 -0.001 0.000 0.279 202 R C 2.569 178.856 176.300 -0.020 0.000 0.953 202 R CA 0.675 56.758 56.100 -0.027 0.000 1.088 202 R CB 0.161 30.451 30.300 -0.016 0.000 1.197 202 R HN 0.395 nan 8.270 nan 0.000 0.536 203 A N 1.709 124.517 122.820 -0.019 0.000 1.877 203 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 203 A C 1.535 179.122 177.584 0.005 0.000 1.186 203 A CA 1.526 53.565 52.037 0.004 0.000 0.620 203 A CB -0.200 18.822 19.000 0.037 0.000 0.822 203 A HN 0.130 nan 8.150 nan 0.000 0.443 204 D N -0.784 119.614 120.400 -0.004 0.000 2.144 204 D HA -0.170 4.470 4.640 -0.001 0.000 0.199 204 D C 1.894 178.192 176.300 -0.003 0.000 0.984 204 D CA 1.546 55.550 54.000 0.007 0.000 0.834 204 D CB -0.236 40.560 40.800 -0.006 0.000 0.955 204 D HN 0.789 nan 8.370 nan 0.000 0.465 205 E N 0.799 120.991 120.200 -0.013 0.000 2.046 205 E HA -0.092 4.257 4.350 -0.001 0.000 0.190 205 E C 2.082 178.673 176.600 -0.014 0.000 0.982 205 E CA 0.812 57.205 56.400 -0.013 0.000 0.800 205 E CB 0.043 29.734 29.700 -0.016 0.000 0.756 205 E HN 0.100 nan 8.360 nan 0.000 0.449 206 A N 1.477 124.289 122.820 -0.014 0.000 1.908 206 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 206 A C 2.428 179.995 177.584 -0.029 0.000 1.181 206 A CA 1.978 54.004 52.037 -0.018 0.000 0.627 206 A CB -0.872 18.121 19.000 -0.011 0.000 0.818 206 A HN 0.439 nan 8.150 nan 0.000 0.445 207 A N -0.197 122.611 122.820 -0.019 0.000 1.877 207 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 207 A C 2.262 179.827 177.584 -0.032 0.000 1.186 207 A CA 1.876 53.899 52.037 -0.024 0.000 0.620 207 A CB -0.561 18.442 19.000 0.006 0.000 0.822 207 A HN 0.594 nan 8.150 nan 0.000 0.443 208 R N -0.836 119.653 120.500 -0.018 0.000 2.083 208 R HA -0.145 4.195 4.340 -0.001 0.000 0.237 208 R C 2.125 178.409 176.300 -0.027 0.000 1.137 208 R CA 2.204 58.294 56.100 -0.017 0.000 0.951 208 R CB -0.746 29.549 30.300 -0.009 0.000 0.851 208 R HN 0.469 nan 8.270 nan 0.000 0.434 209 T N 1.849 116.385 114.554 -0.030 0.000 2.708 209 T HA -0.154 4.195 4.350 -0.001 0.000 0.266 209 T C 1.683 176.350 174.700 -0.056 0.000 1.037 209 T CA 1.328 63.409 62.100 -0.032 0.000 1.146 209 T CB -0.273 68.580 68.868 -0.025 0.000 0.865 209 T HN 0.186 nan 8.240 nan 0.000 0.435 210 L N 1.656 122.824 121.223 -0.091 0.000 2.017 210 L HA 0.047 4.386 4.340 -0.001 0.000 0.208 210 L C 2.627 179.395 176.870 -0.171 0.000 1.073 210 L CA 2.030 56.768 54.840 -0.169 0.000 0.745 210 L CB -1.201 40.706 42.059 -0.255 0.000 0.894 210 L HN 0.225 nan 8.230 nan 0.000 0.432 211 A N -0.456 122.292 122.820 -0.120 0.000 1.917 211 A HA -0.297 4.023 4.320 -0.001 0.000 0.219 211 A C 2.484 180.042 177.584 -0.043 0.000 1.182 211 A CA 2.084 54.075 52.037 -0.077 0.000 0.633 211 A CB -0.642 18.335 19.000 -0.039 0.000 0.819 211 A HN 0.505 nan 8.150 nan 0.000 0.448 212 R N -0.319 120.163 120.500 -0.030 0.000 2.073 212 R HA -0.043 4.296 4.340 -0.001 0.000 0.229 212 R C 2.331 178.642 176.300 0.018 0.000 1.120 212 R CA 1.589 57.689 56.100 -0.000 0.000 0.967 212 R CB -0.440 29.861 30.300 0.002 0.000 0.862 212 R HN 0.573 nan 8.270 nan 0.000 0.436 213 R N 0.092 120.589 120.500 -0.005 0.000 2.096 213 R HA -0.151 4.189 4.340 -0.001 0.000 0.240 213 R C 1.947 178.273 176.300 0.043 0.000 1.139 213 R CA 1.967 58.075 56.100 0.014 0.000 0.952 213 R CB -0.420 29.861 30.300 -0.031 0.000 0.854 213 R HN 0.291 nan 8.270 nan 0.000 0.436 214 L N 0.084 121.294 121.223 -0.021 0.000 2.056 214 L HA -0.055 4.284 4.340 -0.001 0.000 0.207 214 L C 2.660 179.625 176.870 0.158 0.000 1.078 214 L CA 1.251 56.093 54.840 0.003 0.000 0.749 214 L CB -0.400 41.575 42.059 -0.141 0.000 0.901 214 L HN 0.322 nan 8.230 nan 0.000 0.433 215 A N -0.854 122.022 122.820 0.093 0.000 2.066 215 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 215 A C 1.702 179.360 177.584 0.123 0.000 1.157 215 A CA 1.454 53.551 52.037 0.099 0.000 0.670 215 A CB -0.333 18.698 19.000 0.051 0.000 0.804 215 A HN 0.305 nan 8.150 nan 0.000 0.453 216 D N -0.284 120.200 120.400 0.141 0.000 2.347 216 D HA 0.135 4.775 4.640 -0.001 0.000 0.213 216 D C 1.173 177.647 176.300 0.290 0.000 0.985 216 D CA 0.849 54.960 54.000 0.185 0.000 0.879 216 D CB 0.003 40.899 40.800 0.160 0.000 0.919 216 D HN 0.410 nan 8.370 nan 0.000 0.526 217 G N 0.647 109.574 108.800 0.212 0.000 2.537 217 G HA2 0.411 4.370 3.960 -0.001 0.000 0.297 217 G HA3 0.411 4.370 3.960 -0.001 0.000 0.297 217 G C -2.572 172.051 174.900 -0.462 0.000 1.310 217 G CA -1.098 43.974 45.100 -0.048 0.000 1.027 217 G HN -0.118 nan 8.290 nan 0.000 0.505 218 P HA 0.263 nan 4.420 nan 0.000 0.274 218 P C 0.437 177.358 177.300 -0.632 0.000 1.291 218 P CA 0.028 62.617 63.100 -0.851 0.000 0.815 218 P CB 1.166 32.166 31.700 -1.166 0.000 0.897 219 A N 4.254 126.922 122.820 -0.254 0.000 1.930 219 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 219 A C 1.828 179.383 177.584 -0.049 0.000 1.175 219 A CA 1.101 53.086 52.037 -0.088 0.000 0.627 219 A CB -1.190 17.831 19.000 0.034 0.000 0.815 219 A HN 0.466 nan 8.150 nan 0.000 0.443 220 L N -0.183 121.000 121.223 -0.067 0.000 2.027 220 L HA -0.030 4.309 4.340 -0.001 0.000 0.206 220 L C 2.721 179.555 176.870 -0.059 0.000 1.074 220 L CA 2.052 56.874 54.840 -0.030 0.000 0.745 220 L CB -0.901 41.149 42.059 -0.014 0.000 0.898 220 L HN 0.347 nan 8.230 nan 0.000 0.433 221 A N -1.286 121.445 122.820 -0.148 0.000 1.883 221 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 221 A C 2.171 179.728 177.584 -0.046 0.000 1.186 221 A CA 2.067 54.013 52.037 -0.152 0.000 0.624 221 A CB -1.133 17.699 19.000 -0.281 0.000 0.822 221 A HN 0.708 nan 8.150 nan 0.000 0.444 222 H N -0.874 118.149 119.070 -0.077 0.000 2.321 222 H HA -0.030 4.525 4.556 -0.001 0.000 0.300 222 H C 2.579 177.907 175.328 -0.000 0.000 1.087 222 H CA 0.830 56.861 56.048 -0.028 0.000 1.319 222 H CB -0.033 29.727 29.762 -0.002 0.000 1.379 222 H HN 0.567 nan 8.280 nan 0.000 0.501 223 A N 0.934 123.838 122.820 0.139 0.000 1.883 223 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 223 A C 2.234 179.836 177.584 0.029 0.000 1.186 223 A CA 1.472 53.555 52.037 0.078 0.000 0.624 223 A CB -0.274 18.770 19.000 0.074 0.000 0.822 223 A HN 0.327 nan 8.150 nan 0.000 0.444 224 Q N -0.506 119.304 119.800 0.016 0.000 2.167 224 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 224 Q C 2.187 178.182 176.000 -0.009 0.000 0.970 224 Q CA 1.795 57.594 55.803 -0.007 0.000 0.855 224 Q CB -1.012 27.713 28.738 -0.022 0.000 0.911 224 Q HN 0.696 nan 8.270 nan 0.000 0.438 225 T N 1.240 115.799 114.554 0.007 0.000 2.684 225 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 225 T C 1.824 176.517 174.700 -0.010 0.000 1.036 225 T CA 1.758 63.859 62.100 0.002 0.000 1.148 225 T CB -0.076 68.810 68.868 0.030 0.000 0.863 225 T HN 0.305 nan 8.240 nan 0.000 0.436 226 K N 1.001 121.399 120.400 -0.003 0.000 2.026 226 K HA -0.019 4.301 4.320 -0.001 0.000 0.208 226 K C 2.540 179.119 176.600 -0.034 0.000 1.048 226 K CA 1.208 57.480 56.287 -0.026 0.000 0.929 226 K CB -0.358 32.128 32.500 -0.024 0.000 0.713 226 K HN 0.261 nan 8.250 nan 0.000 0.439 227 A N 1.045 123.847 122.820 -0.030 0.000 1.908 227 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 227 A C 2.022 179.589 177.584 -0.029 0.000 1.181 227 A CA 1.410 53.428 52.037 -0.033 0.000 0.627 227 A CB -0.549 18.433 19.000 -0.029 0.000 0.818 227 A HN 0.292 nan 8.150 nan 0.000 0.445 228 L N -0.751 120.456 121.223 -0.027 0.000 2.072 228 L HA -0.038 4.302 4.340 -0.001 0.000 0.205 228 L C 2.475 179.329 176.870 -0.026 0.000 1.079 228 L CA 1.191 56.015 54.840 -0.027 0.000 0.752 228 L CB -0.709 41.332 42.059 -0.029 0.000 0.906 228 L HN 0.357 nan 8.230 nan 0.000 0.436 229 L N -1.178 120.027 121.223 -0.030 0.000 2.013 229 L HA -0.297 4.043 4.340 -0.001 0.000 0.212 229 L C 2.423 179.280 176.870 -0.020 0.000 1.073 229 L CA 1.839 56.659 54.840 -0.033 0.000 0.753 229 L CB -0.709 41.322 42.059 -0.047 0.000 0.890 229 L HN 0.300 nan 8.230 nan 0.000 0.432 230 T N -0.646 113.897 114.554 -0.018 0.000 2.737 230 T HA -0.139 4.211 4.350 -0.001 0.000 0.265 230 T C 1.910 176.615 174.700 0.009 0.000 1.038 230 T CA 1.238 63.338 62.100 -0.000 0.000 1.144 230 T CB -0.239 68.618 68.868 -0.019 0.000 0.866 230 T HN 0.456 nan 8.240 nan 0.000 0.434 231 A N 1.659 124.474 122.820 -0.008 0.000 1.898 231 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 231 A C 2.105 179.690 177.584 0.002 0.000 1.181 231 A CA 1.420 53.453 52.037 -0.007 0.000 0.620 231 A CB -0.499 18.490 19.000 -0.018 0.000 0.819 231 A HN 0.560 nan 8.150 nan 0.000 0.442 232 E N -0.156 120.041 120.200 -0.005 0.000 2.418 232 E HA -0.002 4.348 4.350 -0.001 0.000 0.197 232 E C 1.583 178.182 176.600 -0.002 0.000 1.026 232 E CA 0.171 56.566 56.400 -0.008 0.000 0.862 232 E CB -0.214 29.476 29.700 -0.018 0.000 0.799 232 E HN 0.602 nan 8.360 nan 0.000 0.518 233 L N 0.988 122.219 121.223 0.013 0.000 2.265 233 L HA -0.121 4.218 4.340 -0.001 0.000 0.215 233 L C 0.565 177.461 176.870 0.043 0.000 1.117 233 L CA 0.665 55.517 54.840 0.019 0.000 0.782 233 L CB -0.095 41.999 42.059 0.058 0.000 0.914 233 L HN 0.083 nan 8.230 nan 0.000 0.441 237 L N 1.629 122.841 121.223 -0.017 0.000 2.012 237 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 237 L C 2.288 179.148 176.870 -0.017 0.000 1.073 237 L CA 3.165 57.994 54.840 -0.018 0.000 0.748 237 L CB -1.222 40.826 42.059 -0.018 0.000 0.891 237 L HN 0.617 nan 8.230 nan 0.000 0.431 238 A N -0.657 122.153 122.820 -0.016 0.000 1.933 238 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 238 A C 2.417 179.991 177.584 -0.016 0.000 1.175 238 A CA 1.862 53.889 52.037 -0.015 0.000 0.628 238 A CB -1.116 17.876 19.000 -0.014 0.000 0.814 238 A HN 0.615 nan 8.150 nan 0.000 0.444 239 A N -0.358 122.453 122.820 -0.016 0.000 1.929 239 A HA 0.289 4.609 4.320 -0.001 0.000 0.216 239 A C 2.457 180.030 177.584 -0.018 0.000 1.176 239 A CA 1.636 53.663 52.037 -0.016 0.000 0.628 239 A CB -0.877 18.114 19.000 -0.015 0.000 0.816 239 A HN 0.996 nan 8.150 nan 0.000 0.444 240 A N 0.155 122.964 122.820 -0.019 0.000 1.940 240 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 240 A C 2.238 179.808 177.584 -0.023 0.000 1.176 240 A CA 2.145 54.169 52.037 -0.021 0.000 0.631 240 A CB -1.155 17.833 19.000 -0.021 0.000 0.814 240 A HN 1.129 nan 8.150 nan 0.000 0.446 241 V N -2.958 116.942 119.914 -0.022 0.000 2.871 241 V HA -0.075 4.044 4.120 -0.001 0.000 0.256 241 V C 1.858 177.937 176.094 -0.024 0.000 1.082 241 V CA 1.752 64.037 62.300 -0.024 0.000 1.105 241 V CB -0.647 31.163 31.823 -0.021 0.000 0.713 241 V HN 0.390 nan 8.190 nan 0.000 0.473 242 E N 0.818 121.005 120.200 -0.022 0.000 2.072 242 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 242 E C 2.077 178.661 176.600 -0.025 0.000 0.985 242 E CA 1.509 57.896 56.400 -0.022 0.000 0.801 242 E CB -0.356 29.332 29.700 -0.020 0.000 0.750 242 E HN 0.597 nan 8.360 nan 0.000 0.452 243 L N 1.887 123.095 121.223 -0.025 0.000 2.056 243 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 243 L C 1.443 178.293 176.870 -0.033 0.000 1.078 243 L CA 1.867 56.690 54.840 -0.027 0.000 0.749 243 L CB -0.488 41.555 42.059 -0.026 0.000 0.901 243 L HN -0.110 nan 8.230 nan 0.000 0.433 244 D N 0.051 120.431 120.400 -0.034 0.000 2.117 244 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 244 D C 2.229 178.501 176.300 -0.046 0.000 0.987 244 D CA 1.565 55.541 54.000 -0.040 0.000 0.829 244 D CB -0.316 40.461 40.800 -0.038 0.000 0.961 244 D HN 0.486 nan 8.370 nan 0.000 0.460 245 A N 0.591 123.387 122.820 -0.040 0.000 1.865 245 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 245 A C 2.456 180.014 177.584 -0.044 0.000 1.191 245 A CA 2.167 54.179 52.037 -0.041 0.000 0.623 245 A CB -0.847 18.134 19.000 -0.032 0.000 0.826 245 A HN 0.175 nan 8.150 nan 0.000 0.444 246 S N -0.602 115.076 115.700 -0.037 0.000 2.359 246 S HA -0.152 4.318 4.470 -0.001 0.000 0.224 246 S C 2.085 176.658 174.600 -0.044 0.000 1.035 246 S CA 1.936 60.114 58.200 -0.036 0.000 1.018 246 S CB -0.579 62.603 63.200 -0.029 0.000 0.876 246 S HN 0.724 nan 8.310 nan 0.000 0.448 247 T N 2.028 116.553 114.554 -0.047 0.000 2.737 247 T HA -0.064 4.286 4.350 -0.001 0.000 0.265 247 T C 2.005 176.659 174.700 -0.077 0.000 1.038 247 T CA 0.967 63.035 62.100 -0.053 0.000 1.144 247 T CB -0.272 68.567 68.868 -0.049 0.000 0.866 247 T HN 0.272 nan 8.240 nan 0.000 0.434 248 Q N 0.878 120.624 119.800 -0.089 0.000 2.084 248 Q HA 0.032 4.372 4.340 -0.001 0.000 0.202 248 Q C 2.730 178.638 176.000 -0.154 0.000 0.978 248 Q CA 1.509 57.232 55.803 -0.133 0.000 0.844 248 Q CB -0.832 27.830 28.738 -0.127 0.000 0.898 248 Q HN 0.559 nan 8.270 nan 0.000 0.426 249 A N 1.191 123.946 122.820 -0.107 0.000 1.865 249 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 249 A C 2.195 179.728 177.584 -0.085 0.000 1.191 249 A CA 1.656 53.638 52.037 -0.092 0.000 0.623 249 A CB -0.890 18.077 19.000 -0.056 0.000 0.826 249 A HN 0.346 nan 8.150 nan 0.000 0.444 250 L N -0.285 120.899 121.223 -0.066 0.000 2.013 250 L HA -0.061 4.278 4.340 -0.001 0.000 0.212 250 L C 1.267 178.102 176.870 -0.057 0.000 1.073 250 L CA 1.397 56.209 54.840 -0.046 0.000 0.753 250 L CB -0.543 41.496 42.059 -0.034 0.000 0.890 250 L HN 0.417 nan 8.230 nan 0.000 0.432 254 G N 0.713 109.579 108.800 0.110 0.000 2.476 254 G HA2 0.527 4.486 3.960 -0.001 0.000 0.286 254 G HA3 0.527 4.486 3.960 -0.001 0.000 0.286 254 G C 0.496 175.500 174.900 0.174 0.000 1.177 254 G CA -0.419 44.754 45.100 0.120 0.000 0.870 254 G HN 0.330 nan 8.290 nan 0.000 0.528 255 E N -0.068 120.223 120.200 0.151 0.000 2.085 255 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 255 E C 1.671 178.411 176.600 0.233 0.000 0.994 255 E CA 1.318 57.816 56.400 0.165 0.000 0.801 255 E CB 0.121 29.900 29.700 0.132 0.000 0.743 255 E HN 0.470 nan 8.360 nan 0.000 0.453 256 D N -0.034 120.532 120.400 0.277 0.000 2.104 256 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 256 D C 1.706 178.314 176.300 0.514 0.000 0.994 256 D CA 0.976 55.241 54.000 0.442 0.000 0.830 256 D CB -0.401 40.601 40.800 0.337 0.000 0.959 256 D HN 0.186 nan 8.370 nan 0.000 0.452 257 Y N 1.515 121.959 120.300 0.239 0.000 2.145 257 Y HA -0.178 4.372 4.550 -0.001 0.000 0.286 257 Y C 2.255 178.335 175.900 0.300 0.000 1.145 257 Y CA 1.569 59.809 58.100 0.234 0.000 1.148 257 Y CB -0.586 37.943 38.460 0.114 0.000 0.981 257 Y HN -0.046 nan 8.280 nan 0.000 0.507 258 A N 0.007 122.955 122.820 0.212 0.000 1.902 258 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 258 A C 2.123 179.778 177.584 0.119 0.000 1.181 258 A CA 1.862 53.959 52.037 0.100 0.000 0.623 258 A CB -0.881 18.194 19.000 0.126 0.000 0.818 258 A HN 0.526 nan 8.150 nan 0.000 0.443 259 E N -0.510 119.788 120.200 0.163 0.000 2.160 259 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 259 E C 1.570 178.215 176.600 0.074 0.000 0.991 259 E CA 1.651 58.109 56.400 0.096 0.000 0.810 259 E CB -0.583 29.177 29.700 0.100 0.000 0.742 259 E HN 0.595 nan 8.360 nan 0.000 0.466 260 F N 0.632 120.634 119.950 0.087 0.000 2.134 260 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 260 F C 2.418 178.262 175.800 0.073 0.000 1.097 260 F CA 2.217 60.273 58.000 0.093 0.000 1.264 260 F CB -0.554 38.587 39.000 0.234 0.000 1.001 260 F HN 0.225 nan 8.300 nan 0.000 0.479 261 H N 0.134 119.109 119.070 -0.159 0.000 2.326 261 H HA -0.087 4.469 4.556 -0.001 0.000 0.301 261 H C 2.226 177.439 175.328 -0.192 0.000 1.081 261 H CA 1.243 57.151 56.048 -0.234 0.000 1.334 261 H CB -0.256 29.432 29.762 -0.123 0.000 1.385 261 H HN 0.393 nan 8.280 nan 0.000 0.504 262 A N 1.646 124.383 122.820 -0.138 0.000 1.859 262 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 262 A C 2.707 180.151 177.584 -0.232 0.000 1.209 262 A CA 2.501 54.437 52.037 -0.168 0.000 0.639 262 A CB -1.485 17.470 19.000 -0.075 0.000 0.835 262 A HN 0.608 nan 8.150 nan 0.000 0.450 263 A N -1.202 121.485 122.820 -0.221 0.000 1.848 263 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 263 A C 2.099 179.519 177.584 -0.274 0.000 1.220 263 A CA 2.038 53.933 52.037 -0.237 0.000 0.645 263 A CB -1.228 17.625 19.000 -0.245 0.000 0.842 263 A HN 0.964 nan 8.150 nan 0.000 0.451 264 F N 1.013 120.635 119.950 -0.546 0.000 2.225 264 F HA -0.209 4.317 4.527 -0.001 0.000 0.302 264 F C 2.477 178.051 175.800 -0.377 0.000 1.068 264 F CA 2.258 59.949 58.000 -0.514 0.000 1.327 264 F CB -0.544 37.928 39.000 -0.880 0.000 1.043 264 F HN 0.255 nan 8.300 nan 0.000 0.506 265 T N 0.202 114.546 114.554 -0.350 0.000 2.643 265 T HA -0.214 4.135 4.350 -0.001 0.000 0.264 265 T C 1.436 175.944 174.700 -0.320 0.000 1.045 265 T CA 1.931 63.818 62.100 -0.355 0.000 1.155 265 T CB -0.242 68.386 68.868 -0.401 0.000 0.863 265 T HN 0.400 nan 8.240 nan 0.000 0.420 266 E N 0.770 120.809 120.200 -0.268 0.000 2.494 266 E HA 0.117 4.467 4.350 -0.001 0.000 0.193 266 E C 0.417 176.887 176.600 -0.217 0.000 1.074 266 E CA -0.011 56.264 56.400 -0.208 0.000 0.867 266 E CB -0.008 29.595 29.700 -0.162 0.000 0.924 266 E HN 0.429 nan 8.360 nan 0.000 0.502 267 K N 0.408 120.632 120.400 -0.294 0.000 3.209 267 K HA -0.264 4.056 4.320 -0.001 0.000 0.289 267 K C -0.104 176.382 176.600 -0.191 0.000 1.191 267 K CA 0.837 56.956 56.287 -0.281 0.000 0.851 267 K CB -1.731 30.626 32.500 -0.240 0.000 1.242 267 K HN 0.312 nan 8.250 nan 0.000 0.480 268 R N -0.029 120.364 120.500 -0.179 0.000 2.540 268 R HA 0.501 4.841 4.340 -0.001 0.000 0.287 268 R C -2.838 173.376 176.300 -0.143 0.000 0.980 268 R CA -2.108 53.908 56.100 -0.140 0.000 0.966 268 R CB 0.577 30.800 30.300 -0.129 0.000 1.106 268 R HN -0.282 nan 8.270 nan 0.000 0.480 269 P HA 0.146 nan 4.420 nan 0.000 0.269 269 P C -2.465 174.704 177.300 -0.218 0.000 1.209 269 P CA -1.154 61.871 63.100 -0.124 0.000 0.776 269 P CB 0.078 31.722 31.700 -0.094 0.000 0.876 270 P HA 0.177 nan 4.420 nan 0.000 0.275 270 P C -0.887 175.967 177.300 -0.743 0.000 1.227 270 P CA -0.328 62.414 63.100 -0.597 0.000 0.781 270 P CB 0.355 31.477 31.700 -0.963 0.000 0.906 271 K N 2.290 122.362 120.400 -0.547 0.000 2.389 271 K HA 0.396 4.716 4.320 -0.001 0.000 0.261 271 K C -0.982 175.471 176.600 -0.246 0.000 1.014 271 K CA -0.638 55.427 56.287 -0.371 0.000 0.920 271 K CB 0.532 32.932 32.500 -0.167 0.000 1.149 271 K HN 0.353 nan 8.250 nan 0.000 0.444 272 W N 2.031 123.359 121.300 0.046 0.000 2.150 272 W HA 0.113 4.772 4.660 -0.000 0.000 0.341 272 W C 1.157 177.696 176.519 0.032 0.000 1.276 272 W CA -0.469 56.901 57.345 0.041 0.000 1.238 272 W CB 0.681 30.155 29.460 0.024 0.000 1.128 272 W HN 0.608 nan 8.180 nan 0.000 0.581 273 Q N 0.703 120.694 119.800 0.317 0.000 2.179 273 Q HA 0.198 4.537 4.340 -0.001 0.000 0.244 273 Q C 1.154 177.236 176.000 0.138 0.000 0.808 273 Q CA 0.654 56.565 55.803 0.179 0.000 0.955 273 Q CB 1.144 29.966 28.738 0.139 0.000 1.141 273 Q HN 0.727 nan 8.270 nan 0.000 0.485 274 G N 1.537 110.417 108.800 0.133 0.000 2.198 274 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.257 274 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.257 274 G C -0.125 174.811 174.900 0.060 0.000 1.042 274 G CA 0.724 45.860 45.100 0.061 0.000 0.791 274 G HN 0.360 nan 8.290 nan 0.000 0.502 275 R N 0.000 120.548 120.500 0.080 0.000 2.786 275 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 275 R CA 0.000 56.145 56.100 0.075 0.000 0.921 275 R CB 0.000 30.343 30.300 0.073 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535