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 3ghe_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGGG LVQPGGSLRL ScVASGFTFN NYWMSWVRQA PGKGLEWVAN DATA SEQUENCE IQDGNDKYYV DSVKGRFTIS RDNAKNSLFL QLRAEDTAVY FcAREFSSYM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.038 176.000 0.063 0.000 1.003 1 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 1 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 2 V N -0.797 119.163 119.914 0.078 0.000 2.583 2 V HA 0.729 4.944 4.120 0.157 0.000 0.287 2 V C -0.560 175.605 176.094 0.118 0.000 1.051 2 V CA 0.058 62.442 62.300 0.139 0.000 1.010 2 V CB 0.988 32.869 31.823 0.097 0.000 0.988 2 V HN 0.846 nan 8.190 nan 0.000 0.478 3 Q N 3.109 123.003 119.800 0.156 0.000 2.435 3 Q HA 0.793 5.227 4.340 0.157 0.000 0.282 3 Q C -1.664 174.411 176.000 0.126 0.000 1.020 3 Q CA -0.485 55.384 55.803 0.110 0.000 0.820 3 Q CB 2.459 31.234 28.738 0.061 0.000 1.436 3 Q HN 0.951 nan 8.270 nan 0.000 0.395 4 L N 1.525 122.808 121.223 0.100 0.000 2.464 4 L HA 0.761 5.195 4.340 0.157 0.000 0.266 4 L C -1.333 175.574 176.870 0.061 0.000 0.965 4 L CA -0.987 53.896 54.840 0.073 0.000 0.833 4 L CB 2.292 44.401 42.059 0.082 0.000 1.296 4 L HN 0.351 nan 8.230 nan 0.000 0.405 5 V N 3.319 123.249 119.914 0.025 0.000 2.482 5 V HA 0.349 4.564 4.120 0.157 0.000 0.295 5 V C -0.395 175.727 176.094 0.047 0.000 1.026 5 V CA -0.712 61.615 62.300 0.044 0.000 0.856 5 V CB 1.759 33.598 31.823 0.027 0.000 1.001 5 V HN 0.745 nan 8.190 nan 0.000 0.424 6 Q N 3.435 123.293 119.800 0.096 0.000 2.180 6 Q HA 0.871 5.305 4.340 0.157 0.000 0.241 6 Q C -0.241 175.831 176.000 0.120 0.000 0.970 6 Q CA -0.585 55.309 55.803 0.151 0.000 0.919 6 Q CB 2.180 31.086 28.738 0.280 0.000 1.222 6 Q HN 0.815 nan 8.270 nan 0.000 0.482 7 S N -2.805 112.971 115.700 0.128 0.000 2.636 7 S HA 0.687 5.251 4.470 0.157 0.000 0.268 7 S C 0.278 174.909 174.600 0.052 0.000 1.159 7 S CA 0.023 58.267 58.200 0.073 0.000 0.815 7 S CB 1.060 64.294 63.200 0.056 0.000 1.130 7 S HN 1.502 nan 8.310 nan 0.000 0.471 8 G N -0.496 108.313 108.800 0.014 0.000 2.201 8 G HA2 0.090 4.144 3.960 0.157 0.000 0.212 8 G HA3 0.090 4.144 3.960 0.157 0.000 0.212 8 G C 0.762 175.622 174.900 -0.067 0.000 0.994 8 G CA 0.177 45.262 45.100 -0.025 0.000 0.644 8 G HN 1.652 nan 8.290 nan 0.000 0.508 9 G N -0.152 108.616 108.800 -0.053 0.000 2.636 9 G HA2 0.714 4.768 3.960 0.157 0.000 0.246 9 G HA3 0.714 4.768 3.960 0.157 0.000 0.246 9 G C 0.554 175.429 174.900 -0.041 0.000 1.216 9 G CA 0.819 45.879 45.100 -0.065 0.000 0.854 9 G HN 1.638 nan 8.290 nan 0.000 0.572 10 G N -1.237 107.542 108.800 -0.034 0.000 2.340 10 G HA2 0.502 4.556 3.960 0.157 0.000 0.299 10 G HA3 0.502 4.556 3.960 0.157 0.000 0.299 10 G C -1.929 172.978 174.900 0.012 0.000 1.291 10 G CA -0.659 44.434 45.100 -0.012 0.000 0.841 10 G HN 1.146 nan 8.290 nan 0.000 0.500 11 L N 1.015 122.255 121.223 0.029 0.000 2.296 11 L HA 0.846 5.280 4.340 0.157 0.000 0.286 11 L C 0.226 177.137 176.870 0.069 0.000 1.023 11 L CA -0.654 54.229 54.840 0.072 0.000 0.812 11 L CB 1.261 43.377 42.059 0.094 0.000 1.223 11 L HN 1.270 nan 8.230 nan 0.000 0.421 12 V N 1.816 121.776 119.914 0.076 0.000 3.165 12 V HA 0.671 4.885 4.120 0.157 0.000 0.309 12 V C -0.803 175.331 176.094 0.067 0.000 1.267 12 V CA -0.885 61.448 62.300 0.056 0.000 1.067 12 V CB 1.807 33.641 31.823 0.018 0.000 1.082 12 V HN 0.808 nan 8.190 nan 0.000 0.451 13 Q N 0.320 120.147 119.800 0.044 0.000 2.241 13 Q HA 0.537 4.971 4.340 0.157 0.000 0.262 13 Q C -2.719 173.294 176.000 0.021 0.000 1.014 13 Q CA -2.113 53.708 55.803 0.031 0.000 0.885 13 Q CB 1.775 30.526 28.738 0.021 0.000 1.311 13 Q HN 0.569 nan 8.270 nan 0.000 0.461 14 P HA -0.111 nan 4.420 nan 0.000 0.261 14 P C 0.434 177.741 177.300 0.012 0.000 1.173 14 P CA 1.524 64.632 63.100 0.014 0.000 0.760 14 P CB 0.191 31.893 31.700 0.003 0.000 0.783 15 G N 1.885 110.696 108.800 0.018 0.000 2.217 15 G HA2 -0.176 3.878 3.960 0.157 0.000 0.246 15 G HA3 -0.176 3.878 3.960 0.157 0.000 0.246 15 G C 0.703 175.609 174.900 0.010 0.000 0.990 15 G CA -0.122 44.986 45.100 0.013 0.000 0.627 15 G HN 0.878 nan 8.290 nan 0.000 0.522 16 G N -0.099 108.707 108.800 0.010 0.000 2.611 16 G HA2 0.655 4.709 3.960 0.157 0.000 0.273 16 G HA3 0.655 4.709 3.960 0.157 0.000 0.273 16 G C 0.363 175.256 174.900 -0.012 0.000 1.305 16 G CA 1.172 46.272 45.100 -0.001 0.000 1.010 16 G HN 1.850 nan 8.290 nan 0.000 0.509 17 S N -1.744 113.936 115.700 -0.034 0.000 2.579 17 S HA 0.781 5.346 4.470 0.157 0.000 0.272 17 S C -1.086 173.453 174.600 -0.102 0.000 1.141 17 S CA -0.855 57.304 58.200 -0.068 0.000 0.843 17 S CB 1.775 64.939 63.200 -0.061 0.000 1.122 17 S HN 0.613 nan 8.310 nan 0.000 0.468 18 L N 0.773 121.896 121.223 -0.167 0.000 2.469 18 L HA 0.688 5.122 4.340 0.157 0.000 0.256 18 L C -0.701 176.028 176.870 -0.235 0.000 1.006 18 L CA -0.905 53.821 54.840 -0.190 0.000 0.832 18 L CB 2.312 44.232 42.059 -0.232 0.000 1.421 18 L HN 0.650 nan 8.230 nan 0.000 0.410 19 R N 2.406 122.794 120.500 -0.186 0.000 2.422 19 R HA 0.559 4.993 4.340 0.157 0.000 0.307 19 R C -1.484 174.738 176.300 -0.131 0.000 1.004 19 R CA -0.532 55.471 56.100 -0.162 0.000 0.882 19 R CB 1.172 31.415 30.300 -0.095 0.000 1.164 19 R HN 0.556 nan 8.270 nan 0.000 0.489 20 L N 2.199 123.288 121.223 -0.224 0.000 2.334 20 L HA 0.445 4.880 4.340 0.157 0.000 0.277 20 L C 0.411 177.359 176.870 0.128 0.000 1.075 20 L CA -0.404 54.334 54.840 -0.170 0.000 0.804 20 L CB 1.655 43.372 42.059 -0.569 0.000 1.174 20 L HN 0.453 nan 8.230 nan 0.000 0.438 21 S N 0.826 116.663 115.700 0.228 0.000 2.607 21 S HA 0.603 5.167 4.470 0.157 0.000 0.303 21 S C -1.051 173.685 174.600 0.226 0.000 1.086 21 S CA -0.589 57.753 58.200 0.237 0.000 0.995 21 S CB 2.164 65.479 63.200 0.192 0.000 1.084 21 S HN 0.733 nan 8.310 nan 0.000 0.507 22 c N 2.588 121.188 118.600 0.000 0.000 2.705 22 c HA 0.651 5.316 4.570 0.157 0.000 0.369 22 c C -1.406 172.552 174.090 -0.221 0.000 1.069 22 c CA -0.290 55.998 56.329 -0.069 0.000 1.260 22 c CB -0.436 41.964 42.510 -0.183 0.000 1.764 22 c HN 0.649 nan 8.230 nan 0.000 0.469 23 V N 6.148 125.958 119.914 -0.172 0.000 2.370 23 V HA 0.764 4.978 4.120 0.157 0.000 0.283 23 V C 0.841 176.797 176.094 -0.229 0.000 1.023 23 V CA 0.134 62.287 62.300 -0.244 0.000 0.857 23 V CB 1.336 33.061 31.823 -0.163 0.000 0.985 23 V HN 1.151 nan 8.190 nan 0.000 0.443 24 A N 4.350 126.940 122.820 -0.383 0.000 2.279 24 A HA 0.959 5.373 4.320 0.157 0.000 0.303 24 A C 0.121 177.485 177.584 -0.366 0.000 1.108 24 A CA -0.140 51.692 52.037 -0.342 0.000 0.830 24 A CB 1.180 19.857 19.000 -0.538 0.000 1.106 24 A HN 1.343 nan 8.150 nan 0.000 0.493 25 S N -0.987 114.539 115.700 -0.289 0.000 2.560 25 S HA 0.579 5.144 4.470 0.157 0.000 0.283 25 S C 0.076 174.628 174.600 -0.080 0.000 1.141 25 S CA 0.269 58.347 58.200 -0.204 0.000 0.902 25 S CB 0.818 63.954 63.200 -0.106 0.000 1.104 25 S HN 2.696 nan 8.310 nan 0.000 0.454 26 G N 0.976 109.737 108.800 -0.065 0.000 2.144 26 G HA2 0.045 4.100 3.960 0.157 0.000 0.218 26 G HA3 0.045 4.100 3.960 0.157 0.000 0.218 26 G C -0.269 174.750 174.900 0.199 0.000 0.988 26 G CA 0.403 45.543 45.100 0.068 0.000 0.659 26 G HN 2.177 nan 8.290 nan 0.000 0.522 27 F N -2.066 117.906 119.950 0.036 0.000 2.703 27 F HA 0.671 5.292 4.527 0.157 0.000 0.308 27 F C -0.208 175.686 175.800 0.158 0.000 1.126 27 F CA -0.887 57.159 58.000 0.077 0.000 0.959 27 F CB 0.508 39.503 39.000 -0.009 0.000 1.297 27 F HN 0.007 nan 8.300 nan 0.000 0.441 28 T N 4.218 119.043 114.554 0.452 0.000 2.961 28 T HA 0.036 4.481 4.350 0.157 0.000 0.270 28 T C 0.883 175.898 174.700 0.524 0.000 0.926 28 T CA 0.203 62.510 62.100 0.346 0.000 1.112 28 T CB -0.687 68.349 68.868 0.279 0.000 0.926 28 T HN 0.582 nan 8.240 nan 0.000 0.612 29 F N 4.316 124.287 119.950 0.035 0.000 2.087 29 F HA -0.245 4.376 4.527 0.157 0.000 0.299 29 F C 2.086 178.034 175.800 0.248 0.000 1.100 29 F CA 1.799 59.851 58.000 0.088 0.000 1.226 29 F CB -0.137 38.757 39.000 -0.177 0.000 0.983 29 F HN 0.573 nan 8.300 nan 0.000 0.479 30 N N -0.007 118.750 118.700 0.095 0.000 2.567 30 N HA -0.114 4.720 4.740 0.157 0.000 0.195 30 N C 0.524 175.997 175.510 -0.063 0.000 1.242 30 N CA 0.614 53.623 53.050 -0.068 0.000 0.884 30 N CB -0.850 37.642 38.487 0.009 0.000 1.007 30 N HN 0.364 nan 8.380 nan 0.000 0.450 31 N N -0.472 118.236 118.700 0.014 0.000 2.282 31 N HA 0.064 4.898 4.740 0.157 0.000 0.185 31 N C -0.793 174.527 175.510 -0.316 0.000 1.099 31 N CA 0.150 53.097 53.050 -0.172 0.000 0.878 31 N CB 0.235 38.562 38.487 -0.267 0.000 0.993 31 N HN 0.255 nan 8.380 nan 0.000 0.481 32 Y N -1.281 119.015 120.300 -0.005 0.000 2.509 32 Y HA 0.405 5.049 4.550 0.158 0.000 0.341 32 Y C -0.231 175.668 175.900 -0.002 0.000 1.038 32 Y CA -1.355 56.773 58.100 0.047 0.000 1.089 32 Y CB 0.557 39.050 38.460 0.054 0.000 1.241 32 Y HN -0.143 nan 8.280 nan 0.000 0.468 33 W N 2.933 124.272 121.300 0.064 0.000 2.202 33 W HA 0.499 5.253 4.660 0.157 0.000 0.332 33 W C -0.526 175.992 176.519 -0.003 0.000 1.263 33 W CA -0.411 56.939 57.345 0.008 0.000 1.223 33 W CB 0.483 29.950 29.460 0.012 0.000 1.128 33 W HN 0.110 nan 8.180 nan 0.000 0.573 34 M N 2.279 121.988 119.600 0.182 0.000 2.465 34 M HA 0.427 5.002 4.480 0.157 0.000 0.316 34 M C -0.377 175.977 176.300 0.090 0.000 1.121 34 M CA -0.856 54.485 55.300 0.068 0.000 0.934 34 M CB 1.826 34.427 32.600 0.003 0.000 1.692 34 M HN 0.277 nan 8.290 nan 0.000 0.444 35 S N 0.834 116.520 115.700 -0.023 0.000 2.671 35 S HA 0.738 5.303 4.470 0.157 0.000 0.299 35 S C -1.826 172.670 174.600 -0.173 0.000 1.116 35 S CA -0.595 57.650 58.200 0.074 0.000 0.912 35 S CB 1.701 65.059 63.200 0.264 0.000 1.130 35 S HN 0.643 nan 8.310 nan 0.000 0.501 36 W N 1.154 122.500 121.300 0.077 0.000 2.619 36 W HA 0.652 5.406 4.660 0.157 0.000 0.327 36 W C -1.231 175.313 176.519 0.041 0.000 1.027 36 W CA -0.513 56.879 57.345 0.078 0.000 1.233 36 W CB 1.427 30.948 29.460 0.102 0.000 1.370 36 W HN 0.307 nan 8.180 nan 0.000 0.453 37 V N 4.326 124.464 119.914 0.374 0.000 2.680 37 V HA 0.638 4.852 4.120 0.157 0.000 0.309 37 V C -0.120 176.196 176.094 0.371 0.000 1.052 37 V CA -1.274 61.231 62.300 0.341 0.000 0.908 37 V CB 1.767 33.813 31.823 0.371 0.000 1.001 37 V HN 0.590 nan 8.190 nan 0.000 0.431 38 R N 2.812 123.408 120.500 0.161 0.000 2.892 38 R HA 0.837 5.271 4.340 0.157 0.000 0.265 38 R C -1.084 175.271 176.300 0.091 0.000 1.025 38 R CA -0.933 55.111 56.100 -0.093 0.000 0.982 38 R CB 2.280 32.167 30.300 -0.687 0.000 1.185 38 R HN 0.664 nan 8.270 nan 0.000 0.484 39 Q N 1.561 121.397 119.800 0.060 0.000 2.295 39 Q HA 0.442 4.876 4.340 0.157 0.000 0.259 39 Q C -1.545 174.496 176.000 0.069 0.000 0.966 39 Q CA -0.525 55.358 55.803 0.134 0.000 0.763 39 Q CB 2.158 31.075 28.738 0.298 0.000 1.283 39 Q HN 0.856 nan 8.270 nan 0.000 0.445 40 A N 4.785 127.640 122.820 0.057 0.000 2.407 40 A HA 0.511 4.926 4.320 0.157 0.000 0.248 40 A C -2.284 175.345 177.584 0.075 0.000 1.082 40 A CA -1.117 50.958 52.037 0.062 0.000 0.785 40 A CB -0.145 18.891 19.000 0.060 0.000 1.020 40 A HN 0.605 nan 8.150 nan 0.000 0.489 41 P HA 0.104 nan 4.420 nan 0.000 0.257 41 P C 1.028 178.370 177.300 0.070 0.000 1.162 41 P CA 2.242 65.390 63.100 0.081 0.000 0.762 41 P CB 0.245 31.997 31.700 0.087 0.000 0.753 42 G N 1.961 110.803 108.800 0.070 0.000 2.166 42 G HA2 -0.296 3.759 3.960 0.157 0.000 0.260 42 G HA3 -0.296 3.759 3.960 0.157 0.000 0.260 42 G C 0.214 175.146 174.900 0.053 0.000 0.986 42 G CA 0.395 45.530 45.100 0.058 0.000 0.683 42 G HN 0.534 nan 8.290 nan 0.000 0.527 43 K N -0.721 119.715 120.400 0.059 0.000 2.307 43 K HA 0.667 5.081 4.320 0.157 0.000 0.239 43 K C 1.077 177.712 176.600 0.058 0.000 1.083 43 K CA -0.522 55.797 56.287 0.054 0.000 0.913 43 K CB 1.018 33.551 32.500 0.055 0.000 1.322 43 K HN 0.213 nan 8.250 nan 0.000 0.514 44 G N 0.247 109.080 108.800 0.056 0.000 2.535 44 G HA2 0.399 4.453 3.960 0.157 0.000 0.282 44 G HA3 0.399 4.453 3.960 0.157 0.000 0.282 44 G C -0.356 174.595 174.900 0.084 0.000 1.350 44 G CA -0.751 44.383 45.100 0.057 0.000 1.039 44 G HN 0.296 nan 8.290 nan 0.000 0.509 45 L N -0.584 120.694 121.223 0.092 0.000 2.421 45 L HA 0.560 4.994 4.340 0.157 0.000 0.263 45 L C 0.215 177.185 176.870 0.165 0.000 1.122 45 L CA -0.367 54.562 54.840 0.148 0.000 0.804 45 L CB 1.297 43.454 42.059 0.162 0.000 1.150 45 L HN 0.600 nan 8.230 nan 0.000 0.457 46 E N 1.096 121.418 120.200 0.202 0.000 2.307 46 E HA 0.115 4.559 4.350 0.157 0.000 0.280 46 E C -1.700 175.059 176.600 0.264 0.000 0.900 46 E CA -0.731 55.795 56.400 0.209 0.000 0.790 46 E CB 1.275 31.061 29.700 0.143 0.000 1.261 46 E HN 0.486 nan 8.360 nan 0.000 0.405 47 W N 6.014 127.399 121.300 0.142 0.000 2.251 47 W HA 0.202 4.957 4.660 0.158 0.000 0.327 47 W C -0.344 176.289 176.519 0.190 0.000 1.361 47 W CA 0.100 57.537 57.345 0.154 0.000 1.234 47 W CB 1.005 30.527 29.460 0.104 0.000 1.212 47 W HN 0.405 nan 8.180 nan 0.000 0.557 48 V N 4.902 124.450 119.914 -0.610 0.000 2.806 48 V HA 0.476 4.690 4.120 0.157 0.000 0.239 48 V C 0.815 176.322 176.094 -0.980 0.000 1.113 48 V CA 0.922 62.921 62.300 -0.502 0.000 1.137 48 V CB -0.675 31.176 31.823 0.047 0.000 0.865 48 V HN 0.775 nan 8.190 nan 0.000 0.482 49 A N 0.918 123.082 122.820 -1.093 0.000 2.567 49 A HA 0.719 5.133 4.320 0.157 0.000 0.291 49 A C -1.717 175.930 177.584 0.104 0.000 1.048 49 A CA -0.237 51.437 52.037 -0.605 0.000 0.661 49 A CB 1.412 20.317 19.000 -0.158 0.000 1.288 49 A HN 0.484 nan 8.150 nan 0.000 0.424 50 N N -0.308 118.633 118.700 0.401 0.000 2.934 50 N HA 0.818 5.652 4.740 0.157 0.000 0.253 50 N C -0.749 174.962 175.510 0.335 0.000 1.466 50 N CA -0.111 53.231 53.050 0.487 0.000 0.858 50 N CB 1.429 40.337 38.487 0.701 0.000 1.459 50 N HN 1.157 nan 8.380 nan 0.000 0.532 51 I N -1.820 118.922 120.570 0.287 0.000 3.673 51 I HA 0.268 4.533 4.170 0.157 0.000 0.294 51 I C 0.007 176.038 176.117 -0.143 0.000 1.163 51 I CA -0.743 60.607 61.300 0.084 0.000 1.138 51 I CB 1.682 39.710 38.000 0.048 0.000 1.348 51 I HN 0.603 nan 8.210 nan 0.000 0.455 52 Q N 0.675 120.036 119.800 -0.730 0.000 2.376 52 Q HA -0.013 4.421 4.340 0.157 0.000 0.206 52 Q C 0.418 176.255 176.000 -0.272 0.000 0.921 52 Q CA 0.713 56.273 55.803 -0.405 0.000 0.911 52 Q CB -0.132 28.421 28.738 -0.309 0.000 1.032 52 Q HN 0.765 nan 8.270 nan 0.000 0.510 53 D N 0.334 120.576 120.400 -0.263 0.000 2.328 53 D HA 0.097 4.831 4.640 0.157 0.000 0.221 53 D C 1.105 177.332 176.300 -0.122 0.000 1.072 53 D CA 0.523 54.428 54.000 -0.157 0.000 0.850 53 D CB -0.019 40.701 40.800 -0.132 0.000 0.922 53 D HN 0.331 nan 8.370 nan 0.000 0.516 54 G N 0.841 109.553 108.800 -0.146 0.000 2.196 54 G HA2 -0.422 3.632 3.960 0.157 0.000 0.268 54 G HA3 -0.422 3.632 3.960 0.157 0.000 0.268 54 G C 1.025 175.888 174.900 -0.062 0.000 0.975 54 G CA 0.832 45.887 45.100 -0.076 0.000 0.648 54 G HN 0.413 nan 8.290 nan 0.000 0.538 55 N N 0.759 119.401 118.700 -0.096 0.000 2.324 55 N HA 0.150 4.985 4.740 0.157 0.000 0.192 55 N C 0.328 175.780 175.510 -0.098 0.000 1.046 55 N CA 0.832 53.839 53.050 -0.072 0.000 0.898 55 N CB -0.159 38.290 38.487 -0.064 0.000 1.079 55 N HN 0.390 nan 8.380 nan 0.000 0.456 56 D N 1.550 121.863 120.400 -0.146 0.000 2.412 56 D HA 0.103 4.837 4.640 0.157 0.000 0.257 56 D C -0.367 175.787 176.300 -0.243 0.000 1.217 56 D CA 0.828 54.712 54.000 -0.193 0.000 0.897 56 D CB 0.414 41.154 40.800 -0.100 0.000 1.132 56 D HN 0.128 nan 8.370 nan 0.000 0.493 57 K N 2.265 122.452 120.400 -0.354 0.000 2.378 57 K HA 0.508 4.923 4.320 0.157 0.000 0.252 57 K C -1.063 175.213 176.600 -0.540 0.000 0.931 57 K CA -0.857 55.251 56.287 -0.298 0.000 0.794 57 K CB 1.859 34.291 32.500 -0.114 0.000 1.181 57 K HN 0.329 nan 8.250 nan 0.000 0.425 58 Y N 0.827 121.108 120.300 -0.031 0.000 2.499 58 Y HA 0.461 5.105 4.550 0.157 0.000 0.347 58 Y C -0.766 175.091 175.900 -0.072 0.000 0.987 58 Y CA -0.842 57.349 58.100 0.152 0.000 1.044 58 Y CB 1.685 40.382 38.460 0.395 0.000 1.245 58 Y HN 0.446 nan 8.280 nan 0.000 0.461 59 Y N -0.121 120.473 120.300 0.491 0.000 2.609 59 Y HA 0.557 5.201 4.550 0.157 0.000 0.342 59 Y C -0.537 175.476 175.900 0.188 0.000 1.058 59 Y CA -1.365 56.820 58.100 0.143 0.000 1.055 59 Y CB 1.423 39.934 38.460 0.085 0.000 1.292 59 Y HN 0.400 nan 8.280 nan 0.000 0.476 60 V N 1.928 121.913 119.914 0.118 0.000 2.732 60 V HA 0.102 4.316 4.120 0.157 0.000 0.297 60 V C 0.434 176.614 176.094 0.143 0.000 1.060 60 V CA -0.052 62.371 62.300 0.204 0.000 1.038 60 V CB 1.207 33.086 31.823 0.093 0.000 1.003 60 V HN 0.911 nan 8.190 nan 0.000 0.481 61 D N 2.745 123.229 120.400 0.140 0.000 2.133 61 D HA -0.166 4.568 4.640 0.157 0.000 0.195 61 D C 2.177 178.474 176.300 -0.005 0.000 0.997 61 D CA 2.082 56.126 54.000 0.074 0.000 0.840 61 D CB -0.121 40.723 40.800 0.074 0.000 0.947 61 D HN 0.857 nan 8.370 nan 0.000 0.452 62 S N -0.185 115.499 115.700 -0.026 0.000 2.507 62 S HA -0.089 4.475 4.470 0.157 0.000 0.235 62 S C 1.788 176.257 174.600 -0.217 0.000 0.988 62 S CA 1.001 59.147 58.200 -0.089 0.000 0.944 62 S CB -0.192 62.971 63.200 -0.062 0.000 0.762 62 S HN 0.255 nan 8.310 nan 0.000 0.526 63 V N -3.287 116.462 119.914 -0.275 0.000 3.432 63 V HA 0.428 4.642 4.120 0.157 0.000 0.298 63 V C 0.079 175.942 176.094 -0.385 0.000 1.464 63 V CA -0.798 61.164 62.300 -0.563 0.000 1.046 63 V CB -0.558 30.693 31.823 -0.953 0.000 0.887 63 V HN 0.154 nan 8.190 nan 0.000 0.441 64 K N 1.856 122.123 120.400 -0.221 0.000 2.447 64 K HA 0.456 4.870 4.320 0.157 0.000 0.281 64 K C 1.315 177.784 176.600 -0.218 0.000 1.031 64 K CA 1.037 57.181 56.287 -0.237 0.000 1.019 64 K CB 0.585 33.034 32.500 -0.085 0.000 0.918 64 K HN 0.653 nan 8.250 nan 0.000 0.476 65 G N 2.990 111.638 108.800 -0.253 0.000 2.284 65 G HA2 -0.317 3.738 3.960 0.157 0.000 0.230 65 G HA3 -0.317 3.738 3.960 0.157 0.000 0.230 65 G C 0.982 175.814 174.900 -0.113 0.000 1.021 65 G CA 0.146 45.154 45.100 -0.154 0.000 0.619 65 G HN 0.645 nan 8.290 nan 0.000 0.510 66 R N -0.569 119.857 120.500 -0.123 0.000 2.167 66 R HA 0.412 4.846 4.340 0.157 0.000 0.201 66 R C 0.716 177.180 176.300 0.274 0.000 1.024 66 R CA 0.202 56.311 56.100 0.014 0.000 1.053 66 R CB 0.268 30.527 30.300 -0.069 0.000 0.987 66 R HN 0.371 nan 8.270 nan 0.000 0.493 67 F N 0.991 120.842 119.950 -0.165 0.000 2.422 67 F HA 0.353 4.974 4.527 0.157 0.000 0.333 67 F C 0.033 175.745 175.800 -0.147 0.000 1.095 67 F CA -0.908 57.019 58.000 -0.122 0.000 1.038 67 F CB 2.242 41.219 39.000 -0.039 0.000 1.156 67 F HN -0.223 nan 8.300 nan 0.000 0.483 68 T N 4.572 119.224 114.554 0.163 0.000 2.906 68 T HA 0.332 4.776 4.350 0.157 0.000 0.302 68 T C -0.558 174.309 174.700 0.280 0.000 1.002 68 T CA -0.391 61.835 62.100 0.210 0.000 0.988 68 T CB 1.251 70.172 68.868 0.089 0.000 0.972 68 T HN 0.413 nan 8.240 nan 0.000 0.447 69 I N 3.707 124.548 120.570 0.452 0.000 2.499 69 I HA 0.689 4.953 4.170 0.157 0.000 0.296 69 I C -0.073 176.215 176.117 0.284 0.000 0.992 69 I CA 0.105 61.604 61.300 0.332 0.000 1.297 69 I CB 0.808 38.978 38.000 0.282 0.000 1.410 69 I HN 0.779 nan 8.210 nan 0.000 0.507 70 S N 6.460 122.357 115.700 0.329 0.000 2.588 70 S HA 0.723 5.288 4.470 0.157 0.000 0.269 70 S C -0.950 173.894 174.600 0.406 0.000 1.157 70 S CA -1.071 57.310 58.200 0.303 0.000 0.824 70 S CB 2.052 65.400 63.200 0.247 0.000 1.126 70 S HN 0.909 nan 8.310 nan 0.000 0.464 71 R N -0.245 120.455 120.500 0.334 0.000 2.836 71 R HA 0.821 5.255 4.340 0.157 0.000 0.269 71 R C -2.137 174.373 176.300 0.351 0.000 1.010 71 R CA -0.736 55.578 56.100 0.356 0.000 0.930 71 R CB 1.462 31.919 30.300 0.262 0.000 1.218 71 R HN 0.554 nan 8.270 nan 0.000 0.473 72 D N 0.452 121.075 120.400 0.371 0.000 2.358 72 D HA 0.244 4.978 4.640 0.157 0.000 0.253 72 D C -0.486 175.975 176.300 0.268 0.000 1.288 72 D CA -0.585 53.588 54.000 0.289 0.000 0.950 72 D CB 0.997 41.993 40.800 0.327 0.000 1.197 72 D HN 0.586 nan 8.370 nan 0.000 0.550 73 N N 1.942 120.803 118.700 0.269 0.000 2.443 73 N HA -0.105 4.729 4.740 0.157 0.000 0.184 73 N C 1.551 177.162 175.510 0.168 0.000 1.037 73 N CA 0.914 54.147 53.050 0.305 0.000 0.896 73 N CB 0.123 38.720 38.487 0.183 0.000 0.959 73 N HN 0.542 nan 8.380 nan 0.000 0.442 74 A N 0.683 123.569 122.820 0.110 0.000 2.015 74 A HA -0.044 4.371 4.320 0.157 0.000 0.219 74 A C 1.548 179.145 177.584 0.023 0.000 1.163 74 A CA 1.188 53.261 52.037 0.060 0.000 0.646 74 A CB 0.052 19.085 19.000 0.055 0.000 0.806 74 A HN 0.201 nan 8.150 nan 0.000 0.448 75 K N -0.545 119.860 120.400 0.008 0.000 2.646 75 K HA 0.152 4.566 4.320 0.157 0.000 0.206 75 K C -0.490 175.975 176.600 -0.225 0.000 1.069 75 K CA -0.349 55.901 56.287 -0.062 0.000 1.067 75 K CB 0.411 32.911 32.500 0.000 0.000 0.807 75 K HN 0.287 nan 8.250 nan 0.000 0.482 76 N N 1.371 119.860 118.700 -0.351 0.000 2.710 76 N HA -0.154 4.680 4.740 0.157 0.000 0.249 76 N C -1.084 173.710 175.510 -1.193 0.000 1.059 76 N CA 1.020 53.487 53.050 -0.971 0.000 0.720 76 N CB -1.013 37.060 38.487 -0.691 0.000 0.983 76 N HN 0.138 nan 8.380 nan 0.000 0.544 77 S N 0.082 115.322 115.700 -0.767 0.000 2.503 77 S HA 0.686 5.250 4.470 0.157 0.000 0.301 77 S C -0.170 174.127 174.600 -0.504 0.000 1.087 77 S CA -0.749 57.050 58.200 -0.669 0.000 1.042 77 S CB 2.691 65.542 63.200 -0.581 0.000 1.043 77 S HN 0.279 nan 8.310 nan 0.000 0.489 78 L N 3.018 123.931 121.223 -0.518 0.000 2.346 78 L HA 0.780 5.214 4.340 0.157 0.000 0.276 78 L C -1.782 174.923 176.870 -0.275 0.000 1.006 78 L CA -0.248 54.498 54.840 -0.156 0.000 0.817 78 L CB 0.709 42.762 42.059 -0.010 0.000 1.272 78 L HN 0.624 nan 8.230 nan 0.000 0.421 79 F N 4.632 124.839 119.950 0.428 0.000 2.620 79 F HA 0.741 5.362 4.527 0.157 0.000 0.320 79 F C -0.900 175.063 175.800 0.271 0.000 1.069 79 F CA -0.866 57.338 58.000 0.341 0.000 0.953 79 F CB 1.944 41.035 39.000 0.151 0.000 1.322 79 F HN 0.293 nan 8.300 nan 0.000 0.479 80 L N 2.272 123.551 121.223 0.094 0.000 2.541 80 L HA 0.449 4.883 4.340 0.157 0.000 0.266 80 L C -1.011 175.665 176.870 -0.323 0.000 0.966 80 L CA -0.303 54.355 54.840 -0.303 0.000 0.871 80 L CB 1.410 42.791 42.059 -1.130 0.000 1.232 80 L HN 0.630 nan 8.230 nan 0.000 0.408 81 Q N 3.947 123.631 119.800 -0.192 0.000 2.227 81 Q HA 0.879 5.314 4.340 0.157 0.000 0.245 81 Q C -1.756 174.053 176.000 -0.318 0.000 0.926 81 Q CA -0.028 55.652 55.803 -0.206 0.000 0.895 81 Q CB 1.445 30.125 28.738 -0.096 0.000 1.230 81 Q HN 0.720 nan 8.270 nan 0.000 0.450 82 L N 2.215 123.492 121.223 0.090 0.000 2.643 82 L HA 0.539 4.974 4.340 0.157 0.000 0.256 82 L C -0.860 176.056 176.870 0.077 0.000 0.931 82 L CA -0.617 54.292 54.840 0.115 0.000 0.895 82 L CB 2.317 44.418 42.059 0.070 0.000 1.430 82 L HN 0.650 nan 8.230 nan 0.000 0.419 83 R N 0.179 120.732 120.500 0.089 0.000 2.892 83 R HA 0.690 5.124 4.340 0.157 0.000 0.265 83 R C 0.635 176.975 176.300 0.067 0.000 1.025 83 R CA -0.140 55.994 56.100 0.056 0.000 0.982 83 R CB 1.831 32.153 30.300 0.035 0.000 1.185 83 R HN 0.763 nan 8.270 nan 0.000 0.484 84 A N 1.207 124.054 122.820 0.044 0.000 1.908 84 A HA -0.176 4.238 4.320 0.157 0.000 0.218 84 A C 1.352 178.974 177.584 0.063 0.000 1.181 84 A CA 1.504 53.569 52.037 0.046 0.000 0.627 84 A CB -0.342 18.669 19.000 0.019 0.000 0.818 84 A HN 0.767 nan 8.150 nan 0.000 0.445 85 E N 0.575 120.809 120.200 0.055 0.000 2.515 85 E HA -0.123 4.321 4.350 0.157 0.000 0.201 85 E C 0.102 176.760 176.600 0.098 0.000 1.071 85 E CA 0.805 57.242 56.400 0.062 0.000 0.880 85 E CB -0.439 29.284 29.700 0.039 0.000 0.828 85 E HN 0.577 nan 8.360 nan 0.000 0.540 86 D N 1.312 121.794 120.400 0.137 0.000 2.340 86 D HA -0.002 4.732 4.640 0.157 0.000 0.220 86 D C -0.038 176.430 176.300 0.280 0.000 1.039 86 D CA 0.308 54.452 54.000 0.240 0.000 0.866 86 D CB 0.103 41.085 40.800 0.303 0.000 0.913 86 D HN -0.005 nan 8.370 nan 0.000 0.523 87 T N 1.586 116.253 114.554 0.189 0.000 2.829 87 T HA 0.403 4.847 4.350 0.157 0.000 0.293 87 T C 0.238 175.043 174.700 0.175 0.000 0.970 87 T CA 0.143 62.353 62.100 0.184 0.000 1.168 87 T CB 0.651 69.598 68.868 0.131 0.000 0.911 87 T HN 0.171 nan 8.240 nan 0.000 0.535 88 A N 3.319 126.271 122.820 0.219 0.000 2.490 88 A HA 0.577 4.991 4.320 0.157 0.000 0.292 88 A C -1.180 176.477 177.584 0.120 0.000 1.047 88 A CA -0.783 51.313 52.037 0.099 0.000 0.632 88 A CB 0.657 19.615 19.000 -0.070 0.000 1.323 88 A HN 0.542 nan 8.150 nan 0.000 0.448 89 V N 0.956 120.862 119.914 -0.013 0.000 2.465 89 V HA 0.460 4.674 4.120 0.157 0.000 0.279 89 V C -1.144 174.813 176.094 -0.228 0.000 1.045 89 V CA 0.026 62.274 62.300 -0.087 0.000 0.938 89 V CB 0.806 32.494 31.823 -0.225 0.000 0.986 89 V HN 0.639 nan 8.190 nan 0.000 0.467 90 Y N 4.740 124.931 120.300 -0.181 0.000 2.331 90 Y HA 0.611 5.255 4.550 0.156 0.000 0.338 90 Y C -0.193 175.719 175.900 0.019 0.000 0.992 90 Y CA -0.741 57.365 58.100 0.009 0.000 1.121 90 Y CB 1.202 39.698 38.460 0.061 0.000 1.184 90 Y HN 0.486 nan 8.280 nan 0.000 0.469 91 F N 2.241 122.467 119.950 0.460 0.000 2.480 91 F HA 0.581 5.202 4.527 0.157 0.000 0.329 91 F C -0.039 175.873 175.800 0.186 0.000 1.091 91 F CA -1.220 57.000 58.000 0.367 0.000 0.972 91 F CB 1.121 40.392 39.000 0.452 0.000 1.150 91 F HN 0.460 nan 8.300 nan 0.000 0.467 92 c N 1.252 119.877 118.600 0.043 0.000 2.329 92 c HA 0.985 5.650 4.570 0.157 0.000 0.329 92 c C -0.131 173.751 174.090 -0.348 0.000 1.275 92 c CA -0.688 55.313 56.329 -0.547 0.000 1.726 92 c CB -0.046 41.818 42.510 -1.078 0.000 2.291 92 c HN 1.049 nan 8.230 nan 0.000 0.514 93 A N 3.429 125.968 122.820 -0.467 0.000 2.479 93 A HA 0.895 5.309 4.320 0.157 0.000 0.296 93 A C -0.656 176.711 177.584 -0.361 0.000 1.121 93 A CA -0.828 50.863 52.037 -0.576 0.000 0.743 93 A CB 1.244 19.506 19.000 -1.230 0.000 1.323 93 A HN 1.023 nan 8.150 nan 0.000 0.415 94 R N 0.793 121.090 120.500 -0.337 0.000 2.407 94 R HA 0.430 4.864 4.340 0.157 0.000 0.303 94 R C -0.951 175.267 176.300 -0.136 0.000 0.981 94 R CA -0.232 55.724 56.100 -0.239 0.000 0.905 94 R CB 0.801 30.810 30.300 -0.484 0.000 1.099 94 R HN 0.801 nan 8.270 nan 0.000 0.459 95 E N 4.665 124.869 120.200 0.007 0.000 2.174 95 E HA 0.160 4.604 4.350 0.157 0.000 0.282 95 E C -0.991 175.719 176.600 0.182 0.000 0.992 95 E CA -0.488 55.932 56.400 0.033 0.000 0.803 95 E CB 1.234 30.929 29.700 -0.009 0.000 1.090 95 E HN 0.388 nan 8.360 nan 0.000 0.396 96 F N 0.487 120.454 119.950 0.029 0.000 2.507 96 F HA 0.524 5.146 4.527 0.157 0.000 0.327 96 F C -0.236 175.585 175.800 0.034 0.000 1.068 96 F CA -1.056 57.009 58.000 0.109 0.000 0.965 96 F CB 1.662 40.703 39.000 0.069 0.000 1.192 96 F HN 0.215 nan 8.300 nan 0.000 0.476 97 S N 2.387 118.012 115.700 -0.124 0.000 2.452 97 S HA 0.347 4.912 4.470 0.157 0.000 0.284 97 S C -0.430 174.029 174.600 -0.236 0.000 1.171 97 S CA -0.489 57.555 58.200 -0.259 0.000 1.064 97 S CB 0.220 63.388 63.200 -0.053 0.000 0.967 97 S HN 0.841 nan 8.310 nan 0.000 0.484 98 S N 4.952 120.421 115.700 -0.386 0.000 2.466 98 S HA 0.317 4.881 4.470 0.157 0.000 0.313 98 S C -0.469 174.143 174.600 0.020 0.000 1.078 98 S CA -0.556 57.584 58.200 -0.100 0.000 1.115 98 S CB -0.051 63.041 63.200 -0.179 0.000 1.006 98 S HN 0.818 nan 8.310 nan 0.000 0.487 99 Y N 4.708 124.991 120.300 -0.029 0.000 2.645 99 Y HA 0.445 5.089 4.550 0.157 0.000 0.307 99 Y C 0.140 176.032 175.900 -0.014 0.000 1.151 99 Y CA -0.476 57.605 58.100 -0.031 0.000 1.291 99 Y CB -0.163 38.288 38.460 -0.015 0.000 1.135 99 Y HN 0.598 nan 8.280 nan 0.000 0.523 100 M N 1.713 121.386 119.600 0.122 0.000 2.364 100 M HA 0.033 4.607 4.480 0.157 0.000 0.342 100 M C 0.822 177.296 176.300 0.290 0.000 1.601 100 M CA 0.469 55.814 55.300 0.075 0.000 1.156 100 M CB 0.383 32.885 32.600 -0.164 0.000 1.912 100 M HN 0.318 nan 8.290 nan 0.000 0.460 101 D N 1.424 121.937 120.400 0.189 0.000 2.392 101 D HA 0.084 4.818 4.640 0.157 0.000 0.206 101 D C -0.174 176.188 176.300 0.104 0.000 1.046 101 D CA 0.335 54.416 54.000 0.134 0.000 0.865 101 D CB 0.283 41.030 40.800 -0.089 0.000 0.969 101 D HN 0.322 nan 8.370 nan 0.000 0.509 102 V N 0.598 120.510 119.914 -0.004 0.000 2.540 102 V HA 0.506 4.721 4.120 0.157 0.000 0.302 102 V C -1.323 174.774 176.094 0.005 0.000 1.035 102 V CA -0.863 61.446 62.300 0.014 0.000 0.873 102 V CB 1.645 33.356 31.823 -0.187 0.000 0.992 102 V HN 0.029 nan 8.190 nan 0.000 0.428 103 W N 1.734 123.009 121.300 -0.042 0.000 2.844 103 W HA 0.772 5.526 4.660 0.157 0.000 0.340 103 W C 0.573 177.130 176.519 0.063 0.000 1.093 103 W CA -0.519 56.823 57.345 -0.004 0.000 1.212 103 W CB 1.836 31.249 29.460 -0.077 0.000 1.422 103 W HN 0.799 nan 8.180 nan 0.000 0.515 104 G N 0.941 109.952 108.800 0.353 0.000 2.563 104 G HA2 0.299 4.353 3.960 0.157 0.000 0.283 104 G HA3 0.299 4.353 3.960 0.157 0.000 0.283 104 G C 0.579 175.727 174.900 0.414 0.000 1.309 104 G CA -0.581 44.694 45.100 0.292 0.000 1.022 104 G HN 0.573 nan 8.290 nan 0.000 0.501 105 K N -1.255 119.327 120.400 0.304 0.000 2.365 105 K HA 0.386 4.801 4.320 0.157 0.000 0.197 105 K C 0.923 177.704 176.600 0.303 0.000 1.042 105 K CA 0.546 57.015 56.287 0.304 0.000 0.987 105 K CB -0.024 32.579 32.500 0.172 0.000 0.779 105 K HN 1.361 nan 8.250 nan 0.000 0.484 106 G N 0.318 109.228 108.800 0.184 0.000 2.712 106 G HA2 -0.147 3.907 3.960 0.157 0.000 0.686 106 G HA3 -0.147 3.907 3.960 0.157 0.000 0.686 106 G C -1.026 173.835 174.900 -0.066 0.000 1.181 106 G CA -0.279 44.714 45.100 -0.179 0.000 0.762 106 G HN 0.200 nan 8.290 nan 0.000 0.641 107 T N 0.431 114.964 114.554 -0.035 0.000 2.876 107 T HA 0.742 5.186 4.350 0.157 0.000 0.289 107 T C 0.430 175.146 174.700 0.027 0.000 1.014 107 T CA 0.387 62.500 62.100 0.022 0.000 0.986 107 T CB 1.369 70.274 68.868 0.062 0.000 1.021 107 T HN 0.933 nan 8.240 nan 0.000 0.458 108 T N 3.571 118.141 114.554 0.027 0.000 2.817 108 T HA 0.544 4.988 4.350 0.157 0.000 0.293 108 T C -0.512 174.227 174.700 0.064 0.000 0.964 108 T CA -0.395 61.739 62.100 0.057 0.000 1.085 108 T CB 0.847 69.742 68.868 0.044 0.000 0.921 108 T HN 0.457 nan 8.240 nan 0.000 0.502 109 V N 4.030 124.018 119.914 0.124 0.000 2.444 109 V HA 0.457 4.671 4.120 0.157 0.000 0.294 109 V C 0.019 176.188 176.094 0.124 0.000 1.022 109 V CA -0.748 61.599 62.300 0.078 0.000 0.850 109 V CB 1.924 33.755 31.823 0.013 0.000 0.992 109 V HN 0.966 nan 8.190 nan 0.000 0.426 110 T N 4.408 119.021 114.554 0.098 0.000 2.812 110 T HA 0.594 5.038 4.350 0.157 0.000 0.282 110 T C -0.490 174.283 174.700 0.121 0.000 0.990 110 T CA -0.432 61.747 62.100 0.131 0.000 0.960 110 T CB 1.671 70.634 68.868 0.159 0.000 0.948 110 T HN 0.323 nan 8.240 nan 0.000 0.438 111 V N 2.997 122.981 119.914 0.118 0.000 2.376 111 V HA 0.737 4.951 4.120 0.157 0.000 0.287 111 V C -0.117 176.023 176.094 0.077 0.000 1.015 111 V CA -0.556 61.799 62.300 0.091 0.000 0.834 111 V CB 1.328 33.199 31.823 0.080 0.000 1.001 111 V HN 0.896 nan 8.190 nan 0.000 0.428 112 S N 2.551 118.291 115.700 0.068 0.000 2.546 112 S HA 0.461 5.026 4.470 0.157 0.000 0.274 112 S C 0.791 175.348 174.600 -0.072 0.000 1.121 112 S CA 0.140 58.333 58.200 -0.013 0.000 0.887 112 S CB 2.246 65.435 63.200 -0.018 0.000 1.094 112 S HN 0.900 nan 8.310 nan 0.000 0.474 113 S N 2.327 117.951 115.700 -0.127 0.000 2.593 113 S HA 0.425 4.990 4.470 0.157 0.000 0.217 113 S C 0.821 175.298 174.600 -0.206 0.000 0.966 113 S CA 0.105 58.233 58.200 -0.120 0.000 0.914 113 S CB -0.242 62.904 63.200 -0.089 0.000 0.776 113 S HN 1.021 nan 8.310 nan 0.000 0.523 114 A N 1.490 124.056 122.820 -0.423 0.000 2.386 114 A HA 0.649 5.063 4.320 0.157 0.000 0.248 114 A C 0.355 177.673 177.584 -0.442 0.000 1.082 114 A CA -0.349 51.304 52.037 -0.641 0.000 0.789 114 A CB 0.324 18.491 19.000 -1.388 0.000 1.025 114 A HN 0.393 nan 8.150 nan 0.000 0.490 115 S N -0.377 115.229 115.700 -0.157 0.000 2.607 115 S HA 0.520 5.084 4.470 0.157 0.000 0.303 115 S C -0.035 174.789 174.600 0.374 0.000 1.086 115 S CA -0.553 57.723 58.200 0.127 0.000 0.995 115 S CB 1.492 64.736 63.200 0.073 0.000 1.084 115 S HN 0.769 nan 8.310 nan 0.000 0.507 116 T N 3.072 117.855 114.554 0.382 0.000 2.905 116 T HA 0.146 4.591 4.350 0.157 0.000 0.299 116 T C -0.011 174.865 174.700 0.293 0.000 1.024 116 T CA 0.602 62.915 62.100 0.354 0.000 1.151 116 T CB -0.273 68.712 68.868 0.196 0.000 0.987 116 T HN 0.522 nan 8.240 nan 0.000 0.535 117 K N 1.865 122.475 120.400 0.351 0.000 2.561 117 K HA 0.485 4.899 4.320 0.157 0.000 0.254 117 K C 0.065 176.791 176.600 0.210 0.000 0.942 117 K CA -0.728 55.705 56.287 0.244 0.000 0.818 117 K CB 1.456 34.071 32.500 0.192 0.000 1.306 117 K HN 0.722 nan 8.250 nan 0.000 0.435 118 G N 3.539 112.431 108.800 0.153 0.000 2.606 118 G HA2 0.324 4.378 3.960 0.157 0.000 0.252 118 G HA3 0.324 4.378 3.960 0.157 0.000 0.252 118 G C -2.393 172.493 174.900 -0.022 0.000 1.206 118 G CA -0.859 44.279 45.100 0.063 0.000 0.861 118 G HN 0.466 nan 8.290 nan 0.000 0.561 119 P HA 0.305 nan 4.420 nan 0.000 0.281 119 P C -0.677 176.580 177.300 -0.072 0.000 1.264 119 P CA -0.502 62.583 63.100 -0.024 0.000 0.824 119 P CB 1.780 33.446 31.700 -0.056 0.000 1.092 120 S N 0.288 115.935 115.700 -0.088 0.000 2.433 120 S HA 0.340 4.904 4.470 0.157 0.000 0.310 120 S C -0.125 174.219 174.600 -0.428 0.000 1.097 120 S CA -0.560 57.468 58.200 -0.287 0.000 1.103 120 S CB 0.486 63.541 63.200 -0.241 0.000 0.992 120 S HN 0.173 nan 8.310 nan 0.000 0.469 121 V N 5.322 124.936 119.914 -0.501 0.000 2.333 121 V HA 0.453 4.668 4.120 0.157 0.000 0.274 121 V C -0.877 174.921 176.094 -0.494 0.000 1.028 121 V CA -0.473 61.606 62.300 -0.369 0.000 0.851 121 V CB -0.073 31.621 31.823 -0.215 0.000 1.000 121 V HN 0.689 nan 8.190 nan 0.000 0.456 122 F N 6.790 126.756 119.950 0.027 0.000 2.450 122 F HA 0.604 5.173 4.527 0.070 0.000 0.332 122 F C -1.949 173.879 175.800 0.047 0.000 1.093 122 F CA -2.819 55.200 58.000 0.032 0.000 1.003 122 F CB 1.918 40.936 39.000 0.030 0.000 1.151 122 F HN 0.288 nan 8.300 nan 0.000 0.474 123 P HA 0.259 nan 4.420 nan 0.000 0.284 123 P C -0.978 176.423 177.300 0.168 0.000 1.253 123 P CA -0.246 62.965 63.100 0.184 0.000 0.800 123 P CB 1.508 33.302 31.700 0.158 0.000 0.961 124 L N 2.426 123.744 121.223 0.157 0.000 2.360 124 L HA 0.417 4.851 4.340 0.157 0.000 0.265 124 L C 0.949 177.863 176.870 0.075 0.000 1.066 124 L CA -0.883 54.018 54.840 0.102 0.000 0.929 124 L CB 0.608 42.721 42.059 0.090 0.000 1.306 124 L HN 0.387 nan 8.230 nan 0.000 0.434 125 A N 5.116 127.975 122.820 0.065 0.000 2.540 125 A HA 0.426 4.840 4.320 0.157 0.000 0.239 125 A C -1.669 175.926 177.584 0.017 0.000 1.061 125 A CA -0.680 51.386 52.037 0.049 0.000 0.758 125 A CB -0.404 18.626 19.000 0.051 0.000 0.991 125 A HN 0.482 nan 8.150 nan 0.000 0.502 135 T N -2.152 112.394 114.554 -0.013 0.000 2.937 135 T HA 0.887 5.332 4.350 0.157 0.000 0.283 135 T C 0.022 174.702 174.700 -0.033 0.000 1.012 135 T CA 0.216 62.302 62.100 -0.023 0.000 0.997 135 T CB 1.768 70.618 68.868 -0.029 0.000 1.136 135 T HN 2.115 nan 8.240 nan 0.000 0.551 136 A N -0.033 122.753 122.820 -0.057 0.000 2.539 136 A HA 0.882 5.297 4.320 0.157 0.000 0.296 136 A C -0.577 176.940 177.584 -0.112 0.000 1.073 136 A CA -0.847 51.148 52.037 -0.071 0.000 0.700 136 A CB 1.317 20.277 19.000 -0.067 0.000 1.296 136 A HN 1.484 nan 8.150 nan 0.000 0.405 137 A N 0.796 123.556 122.820 -0.100 0.000 2.330 137 A HA 0.828 5.242 4.320 0.157 0.000 0.327 137 A C -0.703 176.800 177.584 -0.135 0.000 1.155 137 A CA -0.369 51.596 52.037 -0.120 0.000 0.803 137 A CB 0.443 19.402 19.000 -0.069 0.000 1.208 137 A HN 2.142 nan 8.150 nan 0.000 0.477 138 L N -0.256 120.848 121.223 -0.198 0.000 2.540 138 L HA 1.061 5.495 4.340 0.157 0.000 0.256 138 L C -0.109 176.671 176.870 -0.151 0.000 1.001 138 L CA 0.158 54.902 54.840 -0.160 0.000 0.843 138 L CB 1.414 43.338 42.059 -0.225 0.000 1.436 138 L HN 1.289 nan 8.230 nan 0.000 0.410 139 G N -0.867 107.973 108.800 0.067 0.000 2.578 139 G HA2 0.596 4.651 3.960 0.157 0.000 0.302 139 G HA3 0.596 4.651 3.960 0.157 0.000 0.302 139 G C -1.885 173.289 174.900 0.457 0.000 1.243 139 G CA -0.241 45.051 45.100 0.320 0.000 0.843 139 G HN 0.830 nan 8.290 nan 0.000 0.486 140 c N -0.469 118.376 118.600 0.409 0.000 2.609 140 c HA 0.690 5.355 4.570 0.157 0.000 0.313 140 c C -0.619 173.573 174.090 0.170 0.000 1.175 140 c CA -0.551 55.911 56.329 0.222 0.000 1.434 140 c CB 0.724 43.273 42.510 0.064 0.000 2.005 140 c HN 0.796 nan 8.230 nan 0.000 0.471 141 L N 4.540 125.860 121.223 0.161 0.000 2.265 141 L HA 0.675 5.110 4.340 0.157 0.000 0.289 141 L C -0.579 176.378 176.870 0.143 0.000 1.033 141 L CA 0.246 55.186 54.840 0.167 0.000 0.814 141 L CB 1.008 43.197 42.059 0.217 0.000 1.203 141 L HN 0.504 nan 8.230 nan 0.000 0.423 142 V N 5.994 125.990 119.914 0.136 0.000 2.288 142 V HA 0.344 4.558 4.120 0.157 0.000 0.266 142 V C 0.296 176.526 176.094 0.227 0.000 1.048 142 V CA -0.583 61.791 62.300 0.122 0.000 0.842 142 V CB 0.404 32.280 31.823 0.089 0.000 1.064 142 V HN 0.758 nan 8.190 nan 0.000 0.472 143 K N 3.160 123.669 120.400 0.182 0.000 2.110 143 K HA 0.274 4.688 4.320 0.157 0.000 0.263 143 K C -0.267 176.424 176.600 0.152 0.000 0.975 143 K CA -0.539 55.859 56.287 0.186 0.000 0.895 143 K CB 0.720 33.374 32.500 0.256 0.000 1.060 143 K HN 0.675 nan 8.250 nan 0.000 0.448 144 D N 2.751 123.196 120.400 0.075 0.000 3.003 144 D HA -0.246 4.489 4.640 0.157 0.000 0.223 144 D C -1.023 175.319 176.300 0.069 0.000 1.204 144 D CA 1.231 55.247 54.000 0.027 0.000 0.828 144 D CB -1.200 39.630 40.800 0.050 0.000 0.918 144 D HN 0.465 nan 8.370 nan 0.000 0.401 145 Y N -0.983 119.356 120.300 0.065 0.000 2.524 145 Y HA 0.791 5.418 4.550 0.128 0.000 0.344 145 Y C -1.154 174.887 175.900 0.235 0.000 1.012 145 Y CA -1.948 56.134 58.100 -0.031 0.000 1.068 145 Y CB 1.592 39.832 38.460 -0.366 0.000 1.249 145 Y HN -0.003 nan 8.280 nan 0.000 0.468 146 F N 4.448 124.567 119.950 0.282 0.000 2.635 146 F HA 0.723 5.341 4.527 0.152 0.000 0.314 146 F C -3.107 172.944 175.800 0.417 0.000 1.119 146 F CA -2.097 56.122 58.000 0.364 0.000 1.000 146 F CB 2.516 41.652 39.000 0.227 0.000 1.278 146 F HN 0.474 nan 8.300 nan 0.000 0.446 147 P HA 0.285 nan 4.420 nan 0.000 0.325 147 P C -0.987 176.192 177.300 -0.202 0.000 1.298 147 P CA -0.315 62.225 63.100 -0.934 0.000 0.771 147 P CB 1.399 32.336 31.700 -1.272 0.000 1.389 148 E N 0.166 120.125 120.200 -0.403 0.000 2.409 148 E HA 0.222 4.666 4.350 0.157 0.000 0.257 148 E C -1.719 174.789 176.600 -0.154 0.000 1.150 148 E CA -0.766 55.494 56.400 -0.233 0.000 0.942 148 E CB -0.313 29.169 29.700 -0.363 0.000 0.979 148 E HN 0.449 nan 8.360 nan 0.000 0.447 149 P HA 0.414 nan 4.420 nan 0.000 0.310 149 P C -1.099 176.136 177.300 -0.108 0.000 1.292 149 P CA -0.611 62.434 63.100 -0.091 0.000 0.861 149 P CB 1.554 33.205 31.700 -0.083 0.000 1.337 150 V N -3.655 116.159 119.914 -0.167 0.000 2.925 150 V HA 0.846 5.060 4.120 0.157 0.000 0.311 150 V C -0.583 175.431 176.094 -0.132 0.000 1.104 150 V CA -0.654 61.517 62.300 -0.215 0.000 0.954 150 V CB 1.275 32.800 31.823 -0.497 0.000 1.022 150 V HN 0.828 nan 8.190 nan 0.000 0.427 151 T N 0.470 114.958 114.554 -0.110 0.000 2.885 151 T HA 0.873 5.317 4.350 0.157 0.000 0.285 151 T C -0.688 173.960 174.700 -0.086 0.000 1.019 151 T CA -0.754 61.302 62.100 -0.073 0.000 1.010 151 T CB 1.674 70.506 68.868 -0.060 0.000 1.022 151 T HN 1.131 nan 8.240 nan 0.000 0.466 152 V N 2.232 122.110 119.914 -0.060 0.000 2.789 152 V HA 0.861 5.076 4.120 0.157 0.000 0.311 152 V C -0.107 175.939 176.094 -0.080 0.000 1.073 152 V CA -0.708 61.530 62.300 -0.104 0.000 0.921 152 V CB 1.838 33.623 31.823 -0.064 0.000 1.009 152 V HN 1.353 nan 8.190 nan 0.000 0.426 153 S N 2.303 117.888 115.700 -0.191 0.000 2.651 153 S HA 0.832 5.396 4.470 0.157 0.000 0.279 153 S C -1.993 172.435 174.600 -0.286 0.000 1.148 153 S CA -0.787 57.364 58.200 -0.082 0.000 0.837 153 S CB 1.923 65.107 63.200 -0.025 0.000 1.138 153 S HN 0.524 nan 8.310 nan 0.000 0.478 154 W N 0.667 121.995 121.300 0.047 0.000 2.761 154 W HA 0.560 5.282 4.660 0.104 0.000 0.340 154 W C -0.103 176.454 176.519 0.063 0.000 1.072 154 W CA -0.348 57.038 57.345 0.069 0.000 1.215 154 W CB 0.808 30.325 29.460 0.095 0.000 1.420 154 W HN 0.821 nan 8.180 nan 0.000 0.519 155 N N 1.523 120.388 118.700 0.275 0.000 2.702 155 N HA -0.245 4.590 4.740 0.157 0.000 0.255 155 N C 0.176 175.741 175.510 0.092 0.000 0.983 155 N CA 1.697 54.845 53.050 0.163 0.000 0.768 155 N CB -1.588 37.004 38.487 0.176 0.000 0.918 155 N HN 0.562 nan 8.380 nan 0.000 0.540 156 S N -2.786 112.944 115.700 0.050 0.000 3.533 156 S HA -0.167 4.397 4.470 0.157 0.000 0.347 156 S C 1.415 176.038 174.600 0.040 0.000 1.101 156 S CA 1.875 60.089 58.200 0.024 0.000 1.009 156 S CB -1.450 61.758 63.200 0.013 0.000 0.916 156 S HN 1.465 nan 8.310 nan 0.000 0.496 157 G N -0.320 108.523 108.800 0.072 0.000 2.254 157 G HA2 -0.134 3.920 3.960 0.157 0.000 0.225 157 G HA3 -0.134 3.920 3.960 0.157 0.000 0.225 157 G C 0.916 175.868 174.900 0.087 0.000 1.003 157 G CA 0.802 45.947 45.100 0.075 0.000 0.622 157 G HN 1.689 nan 8.290 nan 0.000 0.507 158 A N -0.708 122.164 122.820 0.087 0.000 2.125 158 A HA 0.459 4.873 4.320 0.157 0.000 0.219 158 A C 1.143 178.787 177.584 0.099 0.000 1.156 158 A CA 1.827 53.911 52.037 0.078 0.000 0.671 158 A CB -0.037 19.001 19.000 0.062 0.000 0.794 158 A HN 1.362 nan 8.150 nan 0.000 0.459 159 L N 0.250 121.563 121.223 0.150 0.000 2.342 159 L HA 0.495 4.929 4.340 0.157 0.000 0.276 159 L C 0.766 177.725 176.870 0.149 0.000 0.997 159 L CA 0.775 55.706 54.840 0.152 0.000 0.838 159 L CB 1.601 43.789 42.059 0.216 0.000 1.224 159 L HN 0.223 nan 8.230 nan 0.000 0.416 160 T N -1.503 113.105 114.554 0.089 0.000 2.969 160 T HA 0.282 4.727 4.350 0.157 0.000 0.258 160 T C 0.655 175.377 174.700 0.036 0.000 0.962 160 T CA 0.023 62.169 62.100 0.077 0.000 0.903 160 T CB 0.054 68.958 68.868 0.061 0.000 1.177 160 T HN 0.411 nan 8.240 nan 0.000 0.511 161 S N 0.927 116.637 115.700 0.016 0.000 2.554 161 S HA 0.562 5.127 4.470 0.157 0.000 0.278 161 S C 1.212 175.792 174.600 -0.033 0.000 1.242 161 S CA 0.147 58.343 58.200 -0.007 0.000 1.051 161 S CB 0.827 64.025 63.200 -0.004 0.000 0.986 161 S HN 1.032 nan 8.310 nan 0.000 0.502 162 G N 1.343 110.119 108.800 -0.039 0.000 2.176 162 G HA2 -0.201 3.854 3.960 0.157 0.000 0.252 162 G HA3 -0.201 3.854 3.960 0.157 0.000 0.252 162 G C -0.145 174.714 174.900 -0.069 0.000 1.024 162 G CA -0.000 45.068 45.100 -0.054 0.000 0.755 162 G HN 0.652 nan 8.290 nan 0.000 0.507 163 V N 0.112 120.003 119.914 -0.038 0.000 2.435 163 V HA 0.656 4.870 4.120 0.157 0.000 0.290 163 V C 0.113 176.265 176.094 0.097 0.000 1.030 163 V CA -0.598 61.700 62.300 -0.002 0.000 0.881 163 V CB 1.927 33.781 31.823 0.052 0.000 0.983 163 V HN 0.455 nan 8.190 nan 0.000 0.445 164 H N 2.290 121.381 119.070 0.035 0.000 3.172 164 H HA 0.405 5.063 4.556 0.169 0.000 0.322 164 H C -0.860 174.528 175.328 0.100 0.000 1.003 164 H CA -0.477 55.564 56.048 -0.011 0.000 1.466 164 H CB 1.209 30.931 29.762 -0.065 0.000 1.673 164 H HN 0.652 nan 8.280 nan 0.000 0.512 165 T N 5.971 120.699 114.554 0.289 0.000 2.733 165 T HA 0.179 4.623 4.350 0.157 0.000 0.294 165 T C -0.296 174.494 174.700 0.150 0.000 0.956 165 T CA -0.363 61.891 62.100 0.258 0.000 0.987 165 T CB -0.089 68.903 68.868 0.206 0.000 0.920 165 T HN 0.239 nan 8.240 nan 0.000 0.470 166 F N 4.009 123.983 119.950 0.041 0.000 2.399 166 F HA 0.360 4.986 4.527 0.164 0.000 0.342 166 F C -1.641 174.205 175.800 0.077 0.000 1.106 166 F CA -2.352 55.653 58.000 0.009 0.000 1.196 166 F CB 0.029 38.984 39.000 -0.074 0.000 1.163 166 F HN 0.345 nan 8.300 nan 0.000 0.547 167 P HA 0.104 nan 4.420 nan 0.000 0.266 167 P C -0.779 176.654 177.300 0.222 0.000 1.195 167 P CA -0.072 63.139 63.100 0.185 0.000 0.768 167 P CB 0.472 32.263 31.700 0.150 0.000 0.838 168 A N 2.908 125.863 122.820 0.225 0.000 2.366 168 A HA 0.346 4.760 4.320 0.157 0.000 0.249 168 A C -0.167 177.553 177.584 0.227 0.000 1.084 168 A CA -0.273 51.916 52.037 0.254 0.000 0.794 168 A CB 0.291 19.491 19.000 0.334 0.000 1.034 168 A HN 0.444 nan 8.150 nan 0.000 0.491 169 V N 2.647 122.665 119.914 0.173 0.000 2.435 169 V HA 0.524 4.738 4.120 0.157 0.000 0.290 169 V C -0.695 175.417 176.094 0.030 0.000 1.030 169 V CA -0.807 61.553 62.300 0.100 0.000 0.881 169 V CB 1.306 33.158 31.823 0.049 0.000 0.983 169 V HN 0.878 nan 8.190 nan 0.000 0.445 170 L N 7.327 128.523 121.223 -0.045 0.000 2.281 170 L HA 0.473 4.908 4.340 0.157 0.000 0.285 170 L C 0.245 176.999 176.870 -0.194 0.000 1.074 170 L CA 0.475 55.138 54.840 -0.295 0.000 0.817 170 L CB 1.031 42.913 42.059 -0.295 0.000 1.168 170 L HN 0.794 nan 8.230 nan 0.000 0.434 171 Q N 2.699 122.367 119.800 -0.219 0.000 2.249 171 Q HA 0.291 4.725 4.340 0.157 0.000 0.226 171 Q C 1.106 177.024 176.000 -0.135 0.000 0.983 171 Q CA -0.374 55.347 55.803 -0.136 0.000 0.930 171 Q CB 0.870 29.541 28.738 -0.112 0.000 1.193 171 Q HN 0.731 nan 8.270 nan 0.000 0.508 172 S N 0.510 116.155 115.700 -0.092 0.000 2.419 172 S HA -0.162 4.403 4.470 0.157 0.000 0.235 172 S C 1.782 176.325 174.600 -0.094 0.000 1.019 172 S CA 1.486 59.637 58.200 -0.080 0.000 0.982 172 S CB -0.213 62.953 63.200 -0.056 0.000 0.789 172 S HN 0.731 nan 8.310 nan 0.000 0.490 173 S N 0.489 116.128 115.700 -0.103 0.000 2.515 173 S HA 0.278 4.843 4.470 0.157 0.000 0.231 173 S C 1.663 176.169 174.600 -0.157 0.000 0.987 173 S CA 0.689 58.824 58.200 -0.108 0.000 0.936 173 S CB -0.336 62.811 63.200 -0.088 0.000 0.766 173 S HN 0.779 nan 8.310 nan 0.000 0.528 174 G N 0.509 109.192 108.800 -0.196 0.000 2.175 174 G HA2 -0.207 3.848 3.960 0.157 0.000 0.244 174 G HA3 -0.207 3.848 3.960 0.157 0.000 0.244 174 G C -0.092 174.618 174.900 -0.316 0.000 0.982 174 G CA 0.171 45.109 45.100 -0.269 0.000 0.641 174 G HN 0.518 nan 8.290 nan 0.000 0.527 175 L N 0.089 121.169 121.223 -0.240 0.000 2.344 175 L HA 0.715 5.149 4.340 0.157 0.000 0.272 175 L C 0.504 177.199 176.870 -0.291 0.000 1.035 175 L CA -1.483 53.268 54.840 -0.148 0.000 0.807 175 L CB 0.892 42.910 42.059 -0.069 0.000 1.237 175 L HN 0.078 nan 8.230 nan 0.000 0.442 176 Y N -0.027 120.076 120.300 -0.327 0.000 2.432 176 Y HA 0.547 5.185 4.550 0.147 0.000 0.322 176 Y C 0.395 175.905 175.900 -0.649 0.000 1.246 176 Y CA -0.447 57.338 58.100 -0.525 0.000 1.268 176 Y CB 1.730 39.742 38.460 -0.746 0.000 1.276 176 Y HN 0.448 nan 8.280 nan 0.000 0.499 177 S N 1.084 116.707 115.700 -0.128 0.000 2.537 177 S HA 0.752 5.316 4.470 0.157 0.000 0.271 177 S C -1.792 172.926 174.600 0.197 0.000 1.148 177 S CA -0.781 57.456 58.200 0.061 0.000 0.868 177 S CB 1.661 64.892 63.200 0.051 0.000 1.115 177 S HN 0.542 nan 8.310 nan 0.000 0.461 178 L N -0.722 120.664 121.223 0.271 0.000 2.491 178 L HA 1.012 5.446 4.340 0.157 0.000 0.254 178 L C -0.819 176.161 176.870 0.185 0.000 1.048 178 L CA -0.553 54.429 54.840 0.236 0.000 0.855 178 L CB 1.435 43.666 42.059 0.286 0.000 1.466 178 L HN 0.476 nan 8.230 nan 0.000 0.409 179 S N -0.189 115.616 115.700 0.175 0.000 2.541 179 S HA 0.774 5.338 4.470 0.157 0.000 0.280 179 S C -1.109 173.645 174.600 0.257 0.000 1.112 179 S CA -0.618 57.670 58.200 0.148 0.000 0.925 179 S CB 1.693 64.895 63.200 0.004 0.000 1.067 179 S HN 0.847 nan 8.310 nan 0.000 0.479 180 S N 1.836 117.709 115.700 0.289 0.000 2.552 180 S HA 0.750 5.315 4.470 0.157 0.000 0.314 180 S C -1.037 173.821 174.600 0.430 0.000 1.099 180 S CA -0.511 57.934 58.200 0.408 0.000 1.070 180 S CB 1.013 64.478 63.200 0.442 0.000 0.998 180 S HN 0.601 nan 8.310 nan 0.000 0.474 181 V N 5.456 125.560 119.914 0.316 0.000 2.823 181 V HA 0.902 5.116 4.120 0.157 0.000 0.312 181 V C -0.993 175.062 176.094 -0.066 0.000 1.072 181 V CA -0.427 61.938 62.300 0.109 0.000 0.937 181 V CB 2.046 33.928 31.823 0.099 0.000 1.013 181 V HN 0.750 nan 8.190 nan 0.000 0.430 182 V N 4.919 124.632 119.914 -0.335 0.000 2.841 182 V HA 0.702 4.916 4.120 0.157 0.000 0.310 182 V C -0.255 175.645 176.094 -0.324 0.000 1.090 182 V CA -0.047 62.010 62.300 -0.405 0.000 0.930 182 V CB 2.743 34.090 31.823 -0.793 0.000 1.014 182 V HN 1.018 nan 8.190 nan 0.000 0.425 183 T N 6.033 120.461 114.554 -0.210 0.000 2.767 183 T HA 0.673 5.117 4.350 0.157 0.000 0.284 183 T C -0.353 174.246 174.700 -0.167 0.000 0.973 183 T CA -0.103 61.900 62.100 -0.161 0.000 0.996 183 T CB 1.156 69.975 68.868 -0.081 0.000 0.927 183 T HN 1.164 nan 8.240 nan 0.000 0.456 184 V N 1.560 121.369 119.914 -0.175 0.000 3.160 184 V HA 0.803 5.017 4.120 0.157 0.000 0.310 184 V C -3.166 172.896 176.094 -0.054 0.000 1.181 184 V CA -3.387 58.842 62.300 -0.119 0.000 1.047 184 V CB 1.785 33.489 31.823 -0.199 0.000 1.068 184 V HN 0.451 nan 8.190 nan 0.000 0.441 185 P HA 0.320 nan 4.420 nan 0.000 0.271 185 P C 0.640 177.955 177.300 0.025 0.000 1.220 185 P CA 0.238 63.347 63.100 0.015 0.000 0.768 185 P CB 1.125 32.844 31.700 0.032 0.000 0.848 186 S N 1.561 117.267 115.700 0.011 0.000 2.399 186 S HA -0.153 4.412 4.470 0.157 0.000 0.231 186 S C 1.780 176.400 174.600 0.033 0.000 1.022 186 S CA 1.800 60.009 58.200 0.016 0.000 0.983 186 S CB -0.690 62.514 63.200 0.006 0.000 0.803 186 S HN 0.637 nan 8.310 nan 0.000 0.480 187 S N 1.905 117.625 115.700 0.033 0.000 2.453 187 S HA -0.055 4.510 4.470 0.157 0.000 0.231 187 S C 1.863 176.491 174.600 0.047 0.000 1.005 187 S CA 0.933 59.154 58.200 0.034 0.000 0.949 187 S CB -0.505 62.710 63.200 0.025 0.000 0.774 187 S HN 0.618 nan 8.310 nan 0.000 0.510 188 S N 1.906 117.647 115.700 0.069 0.000 2.496 188 S HA 0.201 4.765 4.470 0.157 0.000 0.224 188 S C 1.722 176.394 174.600 0.120 0.000 0.996 188 S CA 0.119 58.370 58.200 0.085 0.000 0.927 188 S CB -0.856 62.413 63.200 0.115 0.000 0.774 188 S HN 0.475 nan 8.310 nan 0.000 0.524 189 L N 1.383 122.694 121.223 0.147 0.000 2.137 189 L HA -0.109 4.326 4.340 0.157 0.000 0.213 189 L C 2.818 179.756 176.870 0.112 0.000 1.085 189 L CA 1.400 56.346 54.840 0.177 0.000 0.760 189 L CB -1.053 41.074 42.059 0.113 0.000 0.893 189 L HN 0.572 nan 8.230 nan 0.000 0.434 190 G N -1.238 107.603 108.800 0.068 0.000 2.430 190 G HA2 -0.188 3.866 3.960 0.157 0.000 0.216 190 G HA3 -0.188 3.866 3.960 0.157 0.000 0.216 190 G C 1.660 176.574 174.900 0.024 0.000 1.146 190 G CA 1.136 46.262 45.100 0.043 0.000 0.793 190 G HN 0.470 nan 8.290 nan 0.000 0.537 191 T N -2.495 112.066 114.554 0.012 0.000 3.071 191 T HA 0.186 4.631 4.350 0.157 0.000 0.239 191 T C 1.155 175.819 174.700 -0.060 0.000 0.997 191 T CA 0.186 62.277 62.100 -0.015 0.000 1.134 191 T CB -0.074 68.787 68.868 -0.012 0.000 0.928 191 T HN 0.125 nan 8.240 nan 0.000 0.453 192 Q N 3.828 123.568 119.800 -0.100 0.000 2.297 192 Q HA 0.339 4.773 4.340 0.157 0.000 0.267 192 Q C -0.252 175.480 176.000 -0.447 0.000 1.006 192 Q CA -0.009 55.627 55.803 -0.278 0.000 0.896 192 Q CB 0.569 29.098 28.738 -0.349 0.000 1.186 192 Q HN 0.618 nan 8.270 nan 0.000 0.392 193 T N 1.842 116.168 114.554 -0.380 0.000 2.909 193 T HA 0.499 4.943 4.350 0.157 0.000 0.289 193 T C -0.722 173.720 174.700 -0.430 0.000 1.005 193 T CA -0.438 61.502 62.100 -0.268 0.000 1.084 193 T CB 0.484 69.293 68.868 -0.098 0.000 0.975 193 T HN 0.422 nan 8.240 nan 0.000 0.509 194 Y N 0.326 120.700 120.300 0.124 0.000 2.361 194 Y HA 0.557 5.203 4.550 0.161 0.000 0.337 194 Y C 0.311 176.362 175.900 0.252 0.000 0.965 194 Y CA -0.862 57.369 58.100 0.218 0.000 1.091 194 Y CB 2.535 41.124 38.460 0.216 0.000 1.182 194 Y HN 0.796 nan 8.280 nan 0.000 0.450 195 T N 2.262 117.060 114.554 0.407 0.000 2.928 195 T HA 0.374 4.819 4.350 0.157 0.000 0.296 195 T C -0.842 173.802 174.700 -0.093 0.000 1.000 195 T CA -0.779 61.414 62.100 0.155 0.000 0.989 195 T CB 0.327 69.229 68.868 0.056 0.000 1.005 195 T HN 0.774 nan 8.240 nan 0.000 0.442 196 c N 2.822 121.127 118.600 -0.492 0.000 2.330 196 c HA 0.680 5.345 4.570 0.157 0.000 0.344 196 c C 0.097 173.879 174.090 -0.512 0.000 1.273 196 c CA -1.154 54.536 56.329 -1.066 0.000 1.879 196 c CB -1.208 40.442 42.510 -1.433 0.000 2.376 196 c HN 0.883 nan 8.230 nan 0.000 0.534 197 N N 2.290 120.729 118.700 -0.435 0.000 2.485 197 N HA 0.512 5.346 4.740 0.157 0.000 0.243 197 N C -0.841 174.531 175.510 -0.229 0.000 0.987 197 N CA -0.415 52.488 53.050 -0.245 0.000 0.940 197 N CB 1.465 39.855 38.487 -0.162 0.000 1.122 197 N HN 0.644 nan 8.380 nan 0.000 0.509 198 V N 2.061 121.858 119.914 -0.195 0.000 2.427 198 V HA 0.396 4.611 4.120 0.157 0.000 0.286 198 V C -0.149 175.871 176.094 -0.122 0.000 1.034 198 V CA -0.713 61.487 62.300 -0.167 0.000 0.893 198 V CB 1.276 32.997 31.823 -0.170 0.000 0.982 198 V HN 0.654 nan 8.190 nan 0.000 0.452 199 N N 2.125 120.759 118.700 -0.110 0.000 2.296 199 N HA 0.339 5.174 4.740 0.157 0.000 0.294 199 N C -1.004 174.473 175.510 -0.055 0.000 1.033 199 N CA -0.535 52.469 53.050 -0.077 0.000 0.839 199 N CB 1.400 39.841 38.487 -0.077 0.000 1.395 199 N HN 0.818 nan 8.380 nan 0.000 0.479 200 H N 3.657 122.634 119.070 -0.156 0.000 2.716 200 H HA 0.239 4.895 4.556 0.166 0.000 0.260 200 H C 0.125 175.385 175.328 -0.114 0.000 1.280 200 H CA -0.260 55.682 56.048 -0.175 0.000 1.506 200 H CB 0.713 30.363 29.762 -0.187 0.000 1.514 200 H HN 0.594 nan 8.280 nan 0.000 0.502 201 K N 2.288 122.521 120.400 -0.278 0.000 2.103 201 K HA -0.103 4.311 4.320 0.157 0.000 0.207 201 K C -1.033 175.370 176.600 -0.329 0.000 1.048 201 K CA 1.326 57.465 56.287 -0.247 0.000 0.930 201 K CB -0.552 31.843 32.500 -0.175 0.000 0.716 201 K HN 0.447 nan 8.250 nan 0.000 0.444 202 P HA -0.180 nan 4.420 nan 0.000 0.216 202 P C 1.059 178.196 177.300 -0.271 0.000 1.150 202 P CA 1.635 64.482 63.100 -0.422 0.000 0.843 202 P CB 0.075 31.454 31.700 -0.534 0.000 0.787 203 S N -3.173 112.351 115.700 -0.293 0.000 2.593 203 S HA 0.168 4.733 4.470 0.157 0.000 0.236 203 S C 0.287 174.879 174.600 -0.013 0.000 0.991 203 S CA -0.450 57.741 58.200 -0.016 0.000 0.963 203 S CB -1.249 62.074 63.200 0.205 0.000 0.865 203 S HN 0.030 nan 8.310 nan 0.000 0.488 204 N N 1.142 119.795 118.700 -0.078 0.000 2.688 204 N HA -0.132 4.703 4.740 0.157 0.000 0.258 204 N C -1.155 174.345 175.510 -0.015 0.000 1.016 204 N CA 1.225 54.245 53.050 -0.050 0.000 0.747 204 N CB -1.523 36.942 38.487 -0.037 0.000 0.895 204 N HN 0.476 nan 8.380 nan 0.000 0.543 205 T N 0.443 115.000 114.554 0.004 0.000 2.841 205 T HA 0.463 4.908 4.350 0.157 0.000 0.285 205 T C -0.075 174.622 174.700 -0.005 0.000 0.991 205 T CA -0.716 61.395 62.100 0.018 0.000 0.966 205 T CB 1.997 70.903 68.868 0.062 0.000 0.962 205 T HN 0.045 nan 8.240 nan 0.000 0.438 206 K N 1.893 122.276 120.400 -0.027 0.000 2.316 206 K HA 0.805 5.219 4.320 0.157 0.000 0.251 206 K C -1.331 175.234 176.600 -0.058 0.000 0.934 206 K CA -0.891 55.367 56.287 -0.048 0.000 0.802 206 K CB 2.427 34.897 32.500 -0.049 0.000 1.171 206 K HN 0.291 nan 8.250 nan 0.000 0.426 207 V N 2.323 122.189 119.914 -0.080 0.000 2.668 207 V HA 0.222 4.436 4.120 0.157 0.000 0.304 207 V C -1.316 174.713 176.094 -0.109 0.000 1.071 207 V CA -0.979 61.267 62.300 -0.090 0.000 0.894 207 V CB 2.076 33.835 31.823 -0.107 0.000 1.008 207 V HN 0.744 nan 8.190 nan 0.000 0.425 208 D N 3.746 124.091 120.400 -0.092 0.000 2.441 208 D HA 0.369 5.103 4.640 0.157 0.000 0.231 208 D C -0.414 175.837 176.300 -0.082 0.000 1.073 208 D CA -0.546 53.396 54.000 -0.098 0.000 0.850 208 D CB 2.279 43.038 40.800 -0.068 0.000 1.062 208 D HN 0.276 nan 8.370 nan 0.000 0.524 209 K N 1.799 122.137 120.400 -0.104 0.000 2.265 209 K HA 0.233 4.647 4.320 0.157 0.000 0.267 209 K C -0.297 176.298 176.600 -0.009 0.000 0.994 209 K CA -0.680 55.571 56.287 -0.060 0.000 0.860 209 K CB 1.129 33.584 32.500 -0.074 0.000 1.099 209 K HN 0.161 nan 8.250 nan 0.000 0.448 210 R N 3.299 123.819 120.500 0.034 0.000 2.298 210 R HA 0.274 4.708 4.340 0.157 0.000 0.310 210 R C -1.021 175.358 176.300 0.131 0.000 1.068 210 R CA -0.401 55.752 56.100 0.087 0.000 0.957 210 R CB 0.591 30.931 30.300 0.067 0.000 1.003 210 R HN 0.352 nan 8.270 nan 0.000 0.454 211 V N 5.380 125.422 119.914 0.213 0.000 2.294 211 V HA 0.221 4.436 4.120 0.157 0.000 0.272 211 V C -0.122 176.097 176.094 0.209 0.000 1.027 211 V CA -0.463 61.971 62.300 0.223 0.000 0.823 211 V CB 0.995 33.002 31.823 0.308 0.000 1.030 211 V HN 0.843 nan 8.190 nan 0.000 0.457 212 E N 3.108 123.396 120.200 0.148 0.000 2.239 212 E HA 0.596 5.041 4.350 0.157 0.000 0.261 212 E C -0.801 175.862 176.600 0.105 0.000 1.016 212 E CA -0.949 55.527 56.400 0.127 0.000 0.882 212 E CB 1.554 31.309 29.700 0.092 0.000 1.190 212 E HN 0.337 nan 8.360 nan 0.000 0.415 213 L N 0.000 121.278 121.223 0.092 0.000 2.949 213 L HA 0.000 4.434 4.340 0.157 0.000 0.249 213 L CA 0.000 54.881 54.840 0.068 0.000 0.813 213 L CB 0.000 42.098 42.059 0.064 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502