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 2pe3_1_C DATA FIRST_RESID 11 DATA SEQUENCE DWKLMQEIIE APGVSGYEHL GIRDIVVDVL KEVADEVKVD KLGNVIAHFK DATA SEQUENCE GSSPRIMVAA HMDKIGVMVN HIDKDGYLHI VPIGGVLPET LVAQRIRFFT DATA SEQUENCE EKGERYGVVG VXXXXXXXXX XXXXXXXDWD QIVVDVGASS KEEAEEMGFR DATA SEQUENCE VGTVGEFAPN FTRLNEHRFA TPYLDDRICL YAMIEAARQL GDHEADIYIV DATA SEQUENCE GSVQEEVGLR GARVASYAIN PEVGIAMDVT FAKQPHDKGK IVPELGKGPV DATA SEQUENCE MDVGPNINPK LRAFADEVAK KYEIPLQVEP SPRPTGTDAN VMQINREGVA DATA SEQUENCE TAVLSIPIRY MHSQVELADA RDVDNTIKLA KALLEELKPM DFTP 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.220 176.300 -0.133 0.000 2.045 11 D CA 0.000 54.029 54.000 0.049 0.000 0.868 11 D CB 0.000 40.882 40.800 0.136 0.000 0.688 12 W N 1.989 123.182 121.300 -0.180 0.000 2.364 12 W HA -0.065 4.595 4.660 0.000 0.000 0.281 12 W C 2.445 178.758 176.519 -0.343 0.000 1.219 12 W CA 1.009 58.170 57.345 -0.307 0.000 1.220 12 W CB -0.152 29.147 29.460 -0.268 0.000 1.127 12 W HN 0.308 nan 8.180 nan 0.000 0.556 13 K N 0.478 120.866 120.400 -0.020 0.000 2.001 13 K HA -0.199 4.121 4.320 0.000 0.000 0.208 13 K C 2.030 178.559 176.600 -0.118 0.000 1.048 13 K CA 1.609 57.850 56.287 -0.077 0.000 0.932 13 K CB -0.578 31.906 32.500 -0.027 0.000 0.715 13 K HN 0.141 nan 8.250 nan 0.000 0.437 14 L N 1.429 122.591 121.223 -0.101 0.000 2.056 14 L HA -0.069 4.271 4.340 0.000 0.000 0.207 14 L C 2.407 179.139 176.870 -0.231 0.000 1.078 14 L CA 1.521 56.311 54.840 -0.084 0.000 0.749 14 L CB -0.433 41.651 42.059 0.043 0.000 0.901 14 L HN 0.337 nan 8.230 nan 0.000 0.433 15 M N -0.979 118.285 119.600 -0.561 0.000 2.080 15 M HA -0.307 4.173 4.480 0.000 0.000 0.260 15 M C 2.373 178.459 176.300 -0.356 0.000 1.068 15 M CA 2.279 57.054 55.300 -0.875 0.000 1.109 15 M CB -0.224 31.671 32.600 -1.175 0.000 1.342 15 M HN 0.503 nan 8.290 nan 0.000 0.405 16 Q N -0.125 119.482 119.800 -0.321 0.000 2.167 16 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 16 Q C 1.836 177.790 176.000 -0.076 0.000 0.970 16 Q CA 1.840 57.509 55.803 -0.223 0.000 0.855 16 Q CB -0.103 28.328 28.738 -0.511 0.000 0.911 16 Q HN 0.661 nan 8.270 nan 0.000 0.438 17 E N -0.024 120.122 120.200 -0.090 0.000 2.077 17 E HA -0.193 4.158 4.350 0.000 0.000 0.193 17 E C 1.888 178.493 176.600 0.008 0.000 0.989 17 E CA 1.109 57.494 56.400 -0.025 0.000 0.800 17 E CB 0.040 29.725 29.700 -0.024 0.000 0.746 17 E HN 0.388 nan 8.360 nan 0.000 0.452 18 I N 1.094 121.665 120.570 0.002 0.000 2.226 18 I HA -0.260 3.910 4.170 0.000 0.000 0.245 18 I C 2.411 178.564 176.117 0.060 0.000 1.100 18 I CA 1.159 62.484 61.300 0.041 0.000 1.374 18 I CB -0.766 37.280 38.000 0.077 0.000 1.057 18 I HN 0.268 nan 8.210 nan 0.000 0.413 19 I N 0.724 121.344 120.570 0.084 0.000 2.202 19 I HA -0.236 3.934 4.170 0.000 0.000 0.242 19 I C 2.217 178.434 176.117 0.167 0.000 1.091 19 I CA 1.310 62.706 61.300 0.160 0.000 1.368 19 I CB -0.311 37.844 38.000 0.259 0.000 1.058 19 I HN 0.240 nan 8.210 nan 0.000 0.410 20 E N 1.355 121.645 120.200 0.150 0.000 2.435 20 E HA 0.112 4.462 4.350 0.000 0.000 0.195 20 E C 0.847 177.507 176.600 0.101 0.000 1.029 20 E CA 0.005 56.499 56.400 0.158 0.000 0.865 20 E CB 0.022 29.817 29.700 0.159 0.000 0.833 20 E HN 0.381 nan 8.360 nan 0.000 0.510 21 A N 3.949 126.802 122.820 0.056 0.000 2.548 21 A HA 0.102 4.423 4.320 0.000 0.000 0.247 21 A C -2.063 175.501 177.584 -0.034 0.000 1.067 21 A CA -1.085 50.963 52.037 0.019 0.000 0.757 21 A CB -0.223 18.780 19.000 0.005 0.000 0.996 21 A HN -0.055 nan 8.150 nan 0.000 0.504 22 P HA 0.318 nan 4.420 nan 0.000 0.269 22 P C 0.239 177.352 177.300 -0.311 0.000 1.209 22 P CA 0.594 63.559 63.100 -0.224 0.000 0.776 22 P CB 0.934 32.389 31.700 -0.407 0.000 0.876 23 G N 1.255 109.834 108.800 -0.368 0.000 2.733 23 G HA2 0.260 4.220 3.960 0.000 0.000 0.223 23 G HA3 0.260 4.220 3.960 0.000 0.000 0.223 23 G C -0.520 174.259 174.900 -0.201 0.000 3.546 23 G CA -0.485 44.449 45.100 -0.276 0.000 0.654 23 G HN 0.447 nan 8.290 nan 0.000 0.432 24 V N -0.695 119.118 119.914 -0.168 0.000 3.214 24 V HA 0.765 4.885 4.120 0.000 0.000 0.306 24 V C 1.193 177.305 176.094 0.029 0.000 1.078 24 V CA -0.587 61.666 62.300 -0.078 0.000 1.077 24 V CB 1.213 33.005 31.823 -0.052 0.000 1.121 24 V HN 0.686 nan 8.190 nan 0.000 0.468 25 S N 1.678 117.390 115.700 0.020 0.000 2.629 25 S HA 0.388 4.858 4.470 0.000 0.000 0.302 25 S C 1.280 175.875 174.600 -0.008 0.000 1.244 25 S CA 0.733 58.932 58.200 -0.002 0.000 1.098 25 S CB -0.302 62.883 63.200 -0.025 0.000 0.858 25 S HN 2.103 nan 8.310 nan 0.000 0.502 26 G N 2.787 111.517 108.800 -0.117 0.000 2.175 26 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 26 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 26 G C 0.030 174.576 174.900 -0.589 0.000 0.982 26 G CA -0.020 44.872 45.100 -0.346 0.000 0.641 26 G HN 0.736 nan 8.290 nan 0.000 0.527 27 Y N 0.151 120.391 120.300 -0.100 0.000 2.712 27 Y HA 0.440 4.990 4.550 0.000 0.000 0.250 27 Y C 1.430 177.071 175.900 -0.432 0.000 1.101 27 Y CA -0.063 57.862 58.100 -0.291 0.000 1.118 27 Y CB 0.536 38.804 38.460 -0.321 0.000 1.203 27 Y HN 0.187 nan 8.280 nan 0.000 0.587 28 E N -0.220 119.911 120.200 -0.114 0.000 2.401 28 E HA -0.186 4.164 4.350 0.000 0.000 0.199 28 E C 1.746 178.279 176.600 -0.113 0.000 1.023 28 E CA 1.176 57.513 56.400 -0.105 0.000 0.859 28 E CB -0.344 29.340 29.700 -0.027 0.000 0.780 28 E HN 0.629 nan 8.360 nan 0.000 0.523 29 H N -0.466 118.577 119.070 -0.045 0.000 2.556 29 H HA 0.080 4.636 4.556 0.000 0.000 0.268 29 H C 1.345 176.640 175.328 -0.055 0.000 0.996 29 H CA 0.390 56.413 56.048 -0.040 0.000 1.157 29 H CB -0.226 29.518 29.762 -0.031 0.000 1.355 29 H HN 0.215 nan 8.280 nan 0.000 0.597 30 L N 0.156 121.103 121.223 -0.459 0.000 2.610 30 L HA 0.151 4.491 4.340 0.000 0.000 0.232 30 L C 1.716 178.442 176.870 -0.241 0.000 1.149 30 L CA 0.792 55.401 54.840 -0.384 0.000 0.872 30 L CB 0.318 42.008 42.059 -0.614 0.000 0.992 30 L HN 0.616 nan 8.230 nan 0.000 0.447 31 G N -0.888 107.816 108.800 -0.160 0.000 4.040 31 G HA2 -0.185 3.775 3.960 0.000 0.000 0.192 31 G HA3 -0.185 3.775 3.960 0.000 0.000 0.192 31 G C 0.681 175.548 174.900 -0.055 0.000 0.963 31 G CA 0.113 45.159 45.100 -0.090 0.000 0.886 31 G HN 0.011 nan 8.290 nan 0.000 0.333 32 I N 1.967 122.493 120.570 -0.074 0.000 2.226 32 I HA 0.151 4.321 4.170 0.000 0.000 0.245 32 I C 2.473 178.584 176.117 -0.010 0.000 1.100 32 I CA 2.221 63.499 61.300 -0.036 0.000 1.374 32 I CB -0.294 37.678 38.000 -0.047 0.000 1.057 32 I HN 0.289 nan 8.210 nan 0.000 0.413 33 R N 0.329 120.823 120.500 -0.009 0.000 2.083 33 R HA -0.212 4.128 4.340 0.000 0.000 0.237 33 R C 1.935 178.248 176.300 0.023 0.000 1.137 33 R CA 2.177 58.287 56.100 0.016 0.000 0.951 33 R CB -0.483 29.837 30.300 0.032 0.000 0.851 33 R HN 0.362 nan 8.270 nan 0.000 0.434 34 D N 0.501 120.913 120.400 0.020 0.000 2.123 34 D HA -0.165 4.475 4.640 0.000 0.000 0.196 34 D C 1.972 178.286 176.300 0.024 0.000 0.992 34 D CA 1.378 55.392 54.000 0.023 0.000 0.833 34 D CB -0.199 40.614 40.800 0.020 0.000 0.954 34 D HN 0.360 nan 8.370 nan 0.000 0.455 35 I N 0.452 121.034 120.570 0.021 0.000 2.179 35 I HA -0.239 3.931 4.170 0.000 0.000 0.242 35 I C 2.459 178.598 176.117 0.036 0.000 1.088 35 I CA 0.655 61.972 61.300 0.028 0.000 1.357 35 I CB -0.317 37.699 38.000 0.026 0.000 1.051 35 I HN -0.101 nan 8.210 nan 0.000 0.409 36 V N 0.557 120.492 119.914 0.036 0.000 2.287 36 V HA -0.258 3.862 4.120 0.000 0.000 0.248 36 V C 2.463 178.587 176.094 0.049 0.000 1.053 36 V CA 1.676 64.003 62.300 0.044 0.000 1.027 36 V CB -0.532 31.315 31.823 0.040 0.000 0.646 36 V HN 0.233 nan 8.190 nan 0.000 0.447 37 V N 0.278 120.218 119.914 0.043 0.000 2.237 37 V HA -0.280 3.840 4.120 0.000 0.000 0.245 37 V C 2.323 178.440 176.094 0.037 0.000 1.046 37 V CA 2.393 64.718 62.300 0.042 0.000 1.007 37 V CB -0.783 31.060 31.823 0.034 0.000 0.638 37 V HN 0.547 nan 8.190 nan 0.000 0.445 38 D N 0.025 120.444 120.400 0.032 0.000 2.116 38 D HA -0.161 4.479 4.640 0.000 0.000 0.193 38 D C 2.096 178.416 176.300 0.033 0.000 0.998 38 D CA 1.491 55.507 54.000 0.028 0.000 0.836 38 D CB -0.543 40.272 40.800 0.025 0.000 0.951 38 D HN 0.318 nan 8.370 nan 0.000 0.449 39 V N 0.511 120.451 119.914 0.042 0.000 2.407 39 V HA -0.176 3.944 4.120 0.000 0.000 0.248 39 V C 2.434 178.566 176.094 0.063 0.000 1.055 39 V CA 1.170 63.501 62.300 0.051 0.000 1.049 39 V CB -0.329 31.528 31.823 0.058 0.000 0.662 39 V HN 0.210 nan 8.190 nan 0.000 0.455 40 L N -0.789 120.478 121.223 0.074 0.000 2.307 40 L HA 0.021 4.362 4.340 0.000 0.000 0.211 40 L C 2.360 179.257 176.870 0.044 0.000 1.099 40 L CA 0.750 55.656 54.840 0.110 0.000 0.816 40 L CB -0.400 41.752 42.059 0.156 0.000 0.952 40 L HN 0.216 nan 8.230 nan 0.000 0.455 41 K N 0.585 120.998 120.400 0.022 0.000 2.442 41 K HA -0.169 4.151 4.320 0.000 0.000 0.198 41 K C 1.591 178.172 176.600 -0.031 0.000 1.044 41 K CA 1.019 57.298 56.287 -0.012 0.000 0.948 41 K CB 0.195 32.695 32.500 0.000 0.000 0.762 41 K HN 0.425 nan 8.250 nan 0.000 0.472 42 E N -0.610 119.583 120.200 -0.011 0.000 2.122 42 E HA -0.100 4.250 4.350 0.000 0.000 0.190 42 E C 1.664 178.244 176.600 -0.032 0.000 0.977 42 E CA 1.224 57.616 56.400 -0.013 0.000 0.820 42 E CB 0.399 30.106 29.700 0.011 0.000 0.770 42 E HN 0.253 nan 8.360 nan 0.000 0.462 43 V N -2.309 117.585 119.914 -0.033 0.000 3.645 43 V HA 0.451 4.572 4.120 0.000 0.000 0.275 43 V C 0.738 176.654 176.094 -0.295 0.000 1.356 43 V CA -0.159 62.111 62.300 -0.050 0.000 1.051 43 V CB 0.273 32.157 31.823 0.102 0.000 0.828 43 V HN 0.068 nan 8.190 nan 0.000 0.441 44 A N 0.812 123.332 122.820 -0.501 0.000 2.322 44 A HA 0.424 4.745 4.320 0.000 0.000 0.269 44 A C 0.910 178.148 177.584 -0.575 0.000 1.094 44 A CA 0.182 51.569 52.037 -1.084 0.000 0.807 44 A CB 0.255 18.725 19.000 -0.883 0.000 1.047 44 A HN 0.349 nan 8.150 nan 0.000 0.487 45 D N -0.095 119.955 120.400 -0.583 0.000 2.264 45 D HA -0.025 4.616 4.640 0.000 0.000 0.208 45 D C 0.459 176.623 176.300 -0.226 0.000 0.966 45 D CA 1.492 55.290 54.000 -0.337 0.000 0.864 45 D CB 0.464 41.050 40.800 -0.357 0.000 0.933 45 D HN 0.741 nan 8.370 nan 0.000 0.499 46 E N -0.436 119.643 120.200 -0.202 0.000 2.388 46 E HA 0.304 4.654 4.350 0.000 0.000 0.282 46 E C -2.049 174.542 176.600 -0.015 0.000 1.026 46 E CA -0.458 55.898 56.400 -0.072 0.000 0.820 46 E CB 1.917 31.612 29.700 -0.008 0.000 1.226 46 E HN -0.263 nan 8.360 nan 0.000 0.432 47 V N 2.844 122.765 119.914 0.012 0.000 2.808 47 V HA 0.587 4.707 4.120 0.000 0.000 0.308 47 V C -0.909 175.213 176.094 0.048 0.000 1.099 47 V CA -0.734 61.593 62.300 0.044 0.000 0.920 47 V CB 1.888 33.728 31.823 0.030 0.000 1.014 47 V HN 0.784 nan 8.190 nan 0.000 0.425 48 K N 2.272 122.709 120.400 0.062 0.000 2.555 48 K HA 0.881 5.201 4.320 0.000 0.000 0.279 48 K C -2.109 174.517 176.600 0.044 0.000 0.986 48 K CA -0.917 55.398 56.287 0.047 0.000 0.880 48 K CB 2.544 35.074 32.500 0.049 0.000 1.474 48 K HN 0.259 nan 8.250 nan 0.000 0.433 49 V N 2.476 122.407 119.914 0.028 0.000 2.409 49 V HA 0.206 4.326 4.120 0.000 0.000 0.291 49 V C -0.759 175.340 176.094 0.009 0.000 1.020 49 V CA -0.649 61.664 62.300 0.020 0.000 0.848 49 V CB 1.017 32.849 31.823 0.015 0.000 0.990 49 V HN 1.000 nan 8.190 nan 0.000 0.430 50 D N 3.739 124.143 120.400 0.006 0.000 2.384 50 D HA 0.146 4.786 4.640 0.000 0.000 0.244 50 D C 0.927 177.216 176.300 -0.017 0.000 1.251 50 D CA -0.486 53.511 54.000 -0.005 0.000 0.961 50 D CB 0.858 41.654 40.800 -0.007 0.000 1.116 50 D HN 0.337 nan 8.370 nan 0.000 0.484 51 K N -0.748 119.637 120.400 -0.026 0.000 2.211 51 K HA -0.058 4.262 4.320 0.000 0.000 0.204 51 K C 1.694 178.266 176.600 -0.046 0.000 1.047 51 K CA 0.827 57.090 56.287 -0.039 0.000 0.935 51 K CB -0.224 32.251 32.500 -0.042 0.000 0.728 51 K HN 0.429 nan 8.250 nan 0.000 0.452 52 L N -0.878 120.320 121.223 -0.040 0.000 2.492 52 L HA 0.023 4.363 4.340 0.000 0.000 0.223 52 L C 1.281 178.130 176.870 -0.035 0.000 1.132 52 L CA 0.696 55.509 54.840 -0.045 0.000 0.850 52 L CB 0.095 42.128 42.059 -0.042 0.000 0.966 52 L HN 0.513 nan 8.230 nan 0.000 0.454 53 G N -0.655 108.132 108.800 -0.022 0.000 2.184 53 G HA2 -0.223 3.738 3.960 0.000 0.000 0.206 53 G HA3 -0.223 3.738 3.960 0.000 0.000 0.206 53 G C 0.161 175.066 174.900 0.009 0.000 0.995 53 G CA -0.473 44.625 45.100 -0.004 0.000 0.651 53 G HN 0.301 nan 8.290 nan 0.000 0.511 54 N N 0.363 119.067 118.700 0.006 0.000 2.454 54 N HA 0.290 5.030 4.740 0.000 0.000 0.254 54 N C 0.165 175.691 175.510 0.028 0.000 1.228 54 N CA 0.437 53.498 53.050 0.018 0.000 0.900 54 N CB 1.659 40.154 38.487 0.013 0.000 1.089 54 N HN 0.124 nan 8.380 nan 0.000 0.449 55 V N 4.053 123.991 119.914 0.039 0.000 2.333 55 V HA 0.340 4.460 4.120 0.000 0.000 0.274 55 V C 0.485 176.622 176.094 0.071 0.000 1.028 55 V CA -0.464 61.867 62.300 0.051 0.000 0.851 55 V CB 0.446 32.300 31.823 0.051 0.000 1.000 55 V HN 0.439 nan 8.190 nan 0.000 0.456 56 I N 4.712 125.333 120.570 0.085 0.000 2.354 56 I HA 0.633 4.803 4.170 0.000 0.000 0.286 56 I C 0.330 176.555 176.117 0.179 0.000 1.007 56 I CA -0.422 60.956 61.300 0.130 0.000 1.167 56 I CB 1.638 39.705 38.000 0.112 0.000 1.320 56 I HN 0.625 nan 8.210 nan 0.000 0.458 57 A N 5.985 128.944 122.820 0.231 0.000 2.271 57 A HA 0.385 4.706 4.320 0.000 0.000 0.317 57 A C -0.765 177.032 177.584 0.354 0.000 1.245 57 A CA -0.400 51.796 52.037 0.265 0.000 0.857 57 A CB 0.233 19.445 19.000 0.354 0.000 1.175 57 A HN 0.845 nan 8.150 nan 0.000 0.512 58 H N 2.162 121.270 119.070 0.062 0.000 2.562 58 H HA 0.495 5.051 4.556 0.000 0.000 0.314 58 H C -1.454 173.780 175.328 -0.156 0.000 1.079 58 H CA -0.646 55.307 56.048 -0.158 0.000 1.349 58 H CB 0.494 30.139 29.762 -0.196 0.000 1.432 58 H HN 0.520 nan 8.280 nan 0.000 0.479 59 F N 4.975 124.897 119.950 -0.047 0.000 2.389 59 F HA 0.227 4.754 4.527 0.000 0.000 0.327 59 F C 0.294 176.050 175.800 -0.074 0.000 1.204 59 F CA -0.869 57.075 58.000 -0.094 0.000 1.209 59 F CB 0.290 39.216 39.000 -0.123 0.000 1.460 59 F HN 0.424 nan 8.300 nan 0.000 0.537 60 K N 1.209 121.402 120.400 -0.346 0.000 2.547 60 K HA 0.161 4.481 4.320 0.000 0.000 0.275 60 K C 0.720 177.368 176.600 0.079 0.000 1.001 60 K CA 0.759 56.847 56.287 -0.331 0.000 1.111 60 K CB 0.158 32.386 32.500 -0.454 0.000 0.832 60 K HN 0.750 nan 8.250 nan 0.000 0.485 61 G N 0.407 109.291 108.800 0.140 0.000 2.815 61 G HA2 0.268 4.229 3.960 0.000 0.000 0.305 61 G HA3 0.268 4.229 3.960 0.000 0.000 0.305 61 G C -0.134 174.831 174.900 0.109 0.000 1.277 61 G CA -0.092 45.100 45.100 0.154 0.000 0.795 61 G HN 0.472 nan 8.290 nan 0.000 0.528 62 S N -1.546 114.213 115.700 0.097 0.000 2.612 62 S HA 0.519 4.989 4.470 0.000 0.000 0.193 62 S C 0.805 175.456 174.600 0.084 0.000 0.898 62 S CA 1.312 59.557 58.200 0.074 0.000 0.872 62 S CB -0.129 63.100 63.200 0.048 0.000 0.843 62 S HN 1.509 nan 8.310 nan 0.000 0.611 63 S N 1.245 116.993 115.700 0.080 0.000 2.537 63 S HA 0.693 5.163 4.470 0.000 0.000 0.270 63 S C -3.152 171.496 174.600 0.080 0.000 1.142 63 S CA -1.375 56.871 58.200 0.077 0.000 0.870 63 S CB 2.059 65.296 63.200 0.061 0.000 1.112 63 S HN 0.374 nan 8.310 nan 0.000 0.466 64 P HA 0.371 nan 4.420 nan 0.000 0.281 64 P C -1.198 176.140 177.300 0.062 0.000 1.281 64 P CA -0.782 62.367 63.100 0.081 0.000 0.811 64 P CB 0.715 32.488 31.700 0.121 0.000 1.154 65 R N 1.069 121.599 120.500 0.050 0.000 2.216 65 R HA 0.467 4.807 4.340 0.000 0.000 0.332 65 R C -0.331 175.985 176.300 0.026 0.000 1.056 65 R CA -0.485 55.661 56.100 0.077 0.000 0.901 65 R CB -0.326 30.029 30.300 0.092 0.000 1.039 65 R HN 0.538 nan 8.270 nan 0.000 0.456 66 I N 4.680 125.277 120.570 0.045 0.000 2.603 66 I HA 0.356 4.526 4.170 0.000 0.000 0.300 66 I C -0.956 175.186 176.117 0.041 0.000 1.017 66 I CA -1.064 60.230 61.300 -0.011 0.000 1.098 66 I CB 1.883 39.854 38.000 -0.048 0.000 1.279 66 I HN 0.685 nan 8.210 nan 0.000 0.437 67 M N 7.868 127.462 119.600 -0.010 0.000 2.243 67 M HA 0.523 5.004 4.480 0.000 0.000 0.324 67 M C -2.024 174.263 176.300 -0.021 0.000 1.031 67 M CA -0.644 54.662 55.300 0.010 0.000 0.949 67 M CB 1.581 34.163 32.600 -0.030 0.000 1.615 67 M HN 0.373 nan 8.290 nan 0.000 0.430 68 V N 4.327 124.231 119.914 -0.017 0.000 2.409 68 V HA 0.830 4.950 4.120 0.000 0.000 0.291 68 V C -0.310 175.769 176.094 -0.025 0.000 1.020 68 V CA -0.657 61.619 62.300 -0.041 0.000 0.848 68 V CB 1.163 32.938 31.823 -0.079 0.000 0.990 68 V HN 0.935 nan 8.190 nan 0.000 0.430 69 A N 3.912 126.720 122.820 -0.019 0.000 2.374 69 A HA 1.022 5.342 4.320 0.000 0.000 0.317 69 A C -0.330 177.252 177.584 -0.005 0.000 1.094 69 A CA -0.363 51.673 52.037 -0.002 0.000 0.765 69 A CB 1.876 20.883 19.000 0.012 0.000 1.268 69 A HN 1.531 nan 8.150 nan 0.000 0.438 70 A N 1.592 124.411 122.820 -0.001 0.000 2.437 70 A HA 0.655 4.975 4.320 0.000 0.000 0.293 70 A C -0.669 176.915 177.584 -0.001 0.000 1.038 70 A CA -0.623 51.395 52.037 -0.033 0.000 0.708 70 A CB 0.397 19.359 19.000 -0.064 0.000 1.251 70 A HN 1.676 nan 8.150 nan 0.000 0.409 71 H N 0.743 119.818 119.070 0.009 0.000 2.582 71 H HA 0.594 5.150 4.556 0.000 0.000 0.345 71 H C 0.569 175.904 175.328 0.012 0.000 1.104 71 H CA -0.538 55.516 56.048 0.009 0.000 1.390 71 H CB 0.560 30.328 29.762 0.011 0.000 1.461 71 H HN 0.535 nan 8.280 nan 0.000 0.551 72 M N 1.027 120.707 119.600 0.134 0.000 2.514 72 M HA 0.000 4.480 4.480 0.000 0.000 0.258 72 M C -0.030 176.323 176.300 0.089 0.000 1.119 72 M CA 0.064 55.403 55.300 0.065 0.000 1.111 72 M CB 0.146 32.765 32.600 0.032 0.000 1.390 72 M HN 0.732 nan 8.290 nan 0.000 0.475 73 D N 2.219 122.723 120.400 0.173 0.000 2.345 73 D HA 0.211 4.851 4.640 0.000 0.000 0.247 73 D C -0.598 175.770 176.300 0.114 0.000 1.108 73 D CA 0.084 54.135 54.000 0.085 0.000 0.894 73 D CB 1.305 42.119 40.800 0.023 0.000 1.203 73 D HN 0.132 nan 8.370 nan 0.000 0.430 74 K N 0.956 121.331 120.400 -0.043 0.000 2.185 74 K HA 0.484 4.804 4.320 0.000 0.000 0.240 74 K C 0.363 176.950 176.600 -0.022 0.000 0.983 74 K CA -1.044 55.195 56.287 -0.080 0.000 0.873 74 K CB 1.940 34.042 32.500 -0.664 0.000 1.118 74 K HN 0.533 nan 8.250 nan 0.000 0.441 75 I N -1.920 118.715 120.570 0.109 0.000 2.662 75 I HA 0.638 4.808 4.170 0.000 0.000 0.291 75 I C 0.257 176.335 176.117 -0.064 0.000 1.046 75 I CA -0.166 61.135 61.300 0.002 0.000 1.361 75 I CB 1.153 39.120 38.000 -0.055 0.000 1.429 75 I HN 0.688 nan 8.210 nan 0.000 0.558 76 G N 3.528 112.261 108.800 -0.112 0.000 2.664 76 G HA2 0.604 4.564 3.960 0.000 0.000 0.303 76 G HA3 0.604 4.564 3.960 0.000 0.000 0.303 76 G C -0.936 173.905 174.900 -0.097 0.000 1.243 76 G CA -0.037 44.968 45.100 -0.158 0.000 0.826 76 G HN 1.045 nan 8.290 nan 0.000 0.498 77 V N -2.773 117.097 119.914 -0.072 0.000 3.158 77 V HA 0.935 5.055 4.120 0.000 0.000 0.311 77 V C -0.502 175.603 176.094 0.019 0.000 1.181 77 V CA -1.013 61.280 62.300 -0.011 0.000 1.054 77 V CB 2.026 33.903 31.823 0.089 0.000 1.085 77 V HN 1.128 nan 8.190 nan 0.000 0.446 78 M N 1.370 120.999 119.600 0.047 0.000 2.433 78 M HA 0.644 5.124 4.480 0.000 0.000 0.290 78 M C -1.632 174.736 176.300 0.114 0.000 1.173 78 M CA -0.666 54.681 55.300 0.078 0.000 0.905 78 M CB 2.283 34.904 32.600 0.034 0.000 1.692 78 M HN 0.664 nan 8.290 nan 0.000 0.462 79 V N 4.606 124.607 119.914 0.145 0.000 2.446 79 V HA 0.003 4.123 4.120 0.000 0.000 0.276 79 V C 0.834 176.975 176.094 0.078 0.000 1.030 79 V CA 0.357 62.719 62.300 0.104 0.000 1.033 79 V CB 0.260 32.137 31.823 0.090 0.000 0.993 79 V HN 0.979 nan 8.190 nan 0.000 0.477 80 N N 3.838 122.573 118.700 0.058 0.000 2.207 80 N HA -0.007 4.733 4.740 0.000 0.000 0.182 80 N C 0.319 175.935 175.510 0.177 0.000 1.020 80 N CA 1.571 54.678 53.050 0.094 0.000 0.858 80 N CB 0.207 38.753 38.487 0.098 0.000 0.991 80 N HN 1.006 nan 8.380 nan 0.000 0.427 81 H N -3.473 115.662 119.070 0.109 0.000 2.904 81 H HA 0.434 4.990 4.556 0.000 0.000 0.290 81 H C -1.549 173.859 175.328 0.133 0.000 1.437 81 H CA -0.989 55.112 56.048 0.089 0.000 1.147 81 H CB 0.364 30.151 29.762 0.042 0.000 1.824 81 H HN -0.114 nan 8.280 nan 0.000 0.505 82 I N 2.187 122.920 120.570 0.273 0.000 2.418 82 I HA 0.268 4.438 4.170 0.000 0.000 0.287 82 I C -0.702 175.574 176.117 0.266 0.000 1.008 82 I CA -0.912 60.506 61.300 0.197 0.000 1.104 82 I CB 1.497 39.548 38.000 0.086 0.000 1.264 82 I HN 0.744 nan 8.210 nan 0.000 0.438 83 D N 5.172 125.760 120.400 0.312 0.000 2.384 83 D HA 0.070 4.710 4.640 0.000 0.000 0.244 83 D C 1.121 177.517 176.300 0.160 0.000 1.251 83 D CA -0.619 53.531 54.000 0.250 0.000 0.961 83 D CB 0.754 41.740 40.800 0.309 0.000 1.116 83 D HN 0.631 nan 8.370 nan 0.000 0.484 84 K N -0.651 119.822 120.400 0.122 0.000 2.211 84 K HA -0.176 4.144 4.320 0.000 0.000 0.204 84 K C 0.279 176.930 176.600 0.085 0.000 1.047 84 K CA 1.254 57.592 56.287 0.084 0.000 0.935 84 K CB -0.245 32.294 32.500 0.065 0.000 0.728 84 K HN 0.292 nan 8.250 nan 0.000 0.452 85 D N 0.283 120.770 120.400 0.145 0.000 2.340 85 D HA 0.055 4.695 4.640 0.000 0.000 0.220 85 D C 0.978 177.259 176.300 -0.031 0.000 1.039 85 D CA 0.932 55.012 54.000 0.133 0.000 0.866 85 D CB 0.740 41.746 40.800 0.343 0.000 0.913 85 D HN 0.569 nan 8.370 nan 0.000 0.523 86 G N 0.420 109.208 108.800 -0.019 0.000 2.176 86 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 86 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 86 G C 0.066 174.817 174.900 -0.249 0.000 0.979 86 G CA -0.165 44.840 45.100 -0.158 0.000 0.641 86 G HN 0.308 nan 8.290 nan 0.000 0.530 87 Y N 0.017 120.265 120.300 -0.086 0.000 2.300 87 Y HA 0.650 5.200 4.550 0.000 0.000 0.328 87 Y C 1.262 177.044 175.900 -0.198 0.000 1.270 87 Y CA -0.545 57.458 58.100 -0.163 0.000 1.352 87 Y CB 0.679 39.056 38.460 -0.137 0.000 1.286 87 Y HN 0.127 nan 8.280 nan 0.000 0.536 88 L N 2.241 123.371 121.223 -0.154 0.000 2.334 88 L HA 0.481 4.821 4.340 0.000 0.000 0.276 88 L C -1.117 175.554 176.870 -0.331 0.000 1.014 88 L CA -0.919 53.797 54.840 -0.208 0.000 0.815 88 L CB 1.268 43.142 42.059 -0.309 0.000 1.268 88 L HN 0.599 nan 8.230 nan 0.000 0.428 89 H N 2.716 121.644 119.070 -0.237 0.000 2.511 89 H HA 0.564 5.120 4.556 0.000 0.000 0.328 89 H C -0.282 174.981 175.328 -0.109 0.000 1.044 89 H CA -0.472 55.442 56.048 -0.224 0.000 1.212 89 H CB 1.498 30.929 29.762 -0.552 0.000 1.428 89 H HN 0.487 nan 8.280 nan 0.000 0.483 90 I N 0.387 121.027 120.570 0.117 0.000 2.982 90 I HA 0.789 4.959 4.170 0.000 0.000 0.312 90 I C -0.625 175.540 176.117 0.080 0.000 1.041 90 I CA -1.457 59.924 61.300 0.136 0.000 1.053 90 I CB 2.044 40.175 38.000 0.219 0.000 1.248 90 I HN 0.345 nan 8.210 nan 0.000 0.471 91 V N -0.656 119.206 119.914 -0.088 0.000 2.789 91 V HA 0.669 4.789 4.120 0.000 0.000 0.311 91 V C -2.778 173.016 176.094 -0.499 0.000 1.073 91 V CA -1.909 60.152 62.300 -0.398 0.000 0.921 91 V CB 1.404 33.084 31.823 -0.239 0.000 1.009 91 V HN 0.739 nan 8.190 nan 0.000 0.426 92 P HA 0.444 nan 4.420 nan 0.000 0.274 92 P C -0.732 176.418 177.300 -0.249 0.000 1.231 92 P CA -0.140 62.649 63.100 -0.518 0.000 0.790 92 P CB 1.419 32.771 31.700 -0.580 0.000 0.951 93 I N 1.476 121.970 120.570 -0.127 0.000 2.464 93 I HA 0.465 4.635 4.170 0.000 0.000 0.277 93 I C 0.803 176.881 176.117 -0.066 0.000 1.040 93 I CA -0.007 61.250 61.300 -0.073 0.000 1.153 93 I CB 0.740 38.724 38.000 -0.027 0.000 1.274 93 I HN 0.708 nan 8.210 nan 0.000 0.469 94 G N 3.927 112.688 108.800 -0.065 0.000 2.582 94 G HA2 -0.146 3.814 3.960 0.000 0.000 0.222 94 G HA3 -0.146 3.814 3.960 0.000 0.000 0.222 94 G C 0.299 175.163 174.900 -0.060 0.000 1.311 94 G CA -0.415 44.645 45.100 -0.067 0.000 0.915 94 G HN 0.838 nan 8.290 nan 0.000 0.528 95 G N -0.331 108.394 108.800 -0.125 0.000 3.353 95 G HA2 0.516 4.476 3.960 0.000 0.000 0.247 95 G HA3 0.516 4.476 3.960 0.000 0.000 0.247 95 G C 0.396 175.271 174.900 -0.041 0.000 1.025 95 G CA 0.633 45.681 45.100 -0.087 0.000 1.863 95 G HN 1.283 nan 8.290 nan 0.000 0.635 96 V N 2.499 122.473 119.914 0.099 0.000 2.455 96 V HA 0.148 4.268 4.120 0.000 0.000 0.273 96 V C 0.160 176.474 176.094 0.366 0.000 1.045 96 V CA -0.722 61.736 62.300 0.262 0.000 0.976 96 V CB 1.178 33.210 31.823 0.347 0.000 0.993 96 V HN 0.203 nan 8.190 nan 0.000 0.475 97 L N 8.216 129.590 121.223 0.252 0.000 2.276 97 L HA 0.336 4.677 4.340 0.000 0.000 0.286 97 L C -1.320 175.537 176.870 -0.021 0.000 1.061 97 L CA -2.072 52.848 54.840 0.134 0.000 0.807 97 L CB 0.851 42.972 42.059 0.103 0.000 1.177 97 L HN 0.360 nan 8.230 nan 0.000 0.429 98 P HA -0.200 nan 4.420 nan 0.000 0.216 98 P C 1.288 178.439 177.300 -0.249 0.000 1.153 98 P CA 1.263 64.059 63.100 -0.506 0.000 0.858 98 P CB 0.266 31.576 31.700 -0.650 0.000 0.789 99 E N -0.493 119.615 120.200 -0.153 0.000 2.204 99 E HA -0.160 4.190 4.350 0.000 0.000 0.195 99 E C 1.340 177.886 176.600 -0.089 0.000 0.990 99 E CA 1.908 58.245 56.400 -0.105 0.000 0.821 99 E CB -1.685 27.971 29.700 -0.073 0.000 0.750 99 E HN 0.338 nan 8.360 nan 0.000 0.477 100 T N -1.524 112.988 114.554 -0.069 0.000 3.148 100 T HA 0.200 4.550 4.350 0.000 0.000 0.253 100 T C 1.731 176.380 174.700 -0.084 0.000 1.134 100 T CA -0.002 62.039 62.100 -0.098 0.000 1.051 100 T CB -0.100 68.715 68.868 -0.089 0.000 0.959 100 T HN 0.110 nan 8.240 nan 0.000 0.525 101 L N 0.437 121.633 121.223 -0.044 0.000 2.575 101 L HA 0.346 4.687 4.340 0.000 0.000 0.228 101 L C 0.450 177.306 176.870 -0.023 0.000 1.075 101 L CA -0.181 54.663 54.840 0.007 0.000 0.867 101 L CB 0.478 42.545 42.059 0.014 0.000 1.097 101 L HN 0.144 nan 8.230 nan 0.000 0.485 102 V N 1.573 121.451 119.914 -0.061 0.000 2.585 102 V HA 0.130 4.250 4.120 0.000 0.000 0.296 102 V C 1.226 177.298 176.094 -0.037 0.000 1.035 102 V CA 0.603 62.872 62.300 -0.052 0.000 1.084 102 V CB 0.686 32.469 31.823 -0.067 0.000 0.953 102 V HN 0.499 nan 8.190 nan 0.000 0.483 103 A N 3.778 126.587 122.820 -0.018 0.000 2.832 103 A HA -0.180 4.140 4.320 0.000 0.000 0.280 103 A C 0.478 178.060 177.584 -0.004 0.000 1.464 103 A CA 1.058 53.089 52.037 -0.010 0.000 0.804 103 A CB -1.554 17.432 19.000 -0.023 0.000 1.020 103 A HN 0.775 nan 8.150 nan 0.000 0.563 104 Q N -1.053 118.755 119.800 0.013 0.000 2.306 104 Q HA 0.657 4.997 4.340 0.000 0.000 0.269 104 Q C 0.126 176.175 176.000 0.082 0.000 1.053 104 Q CA -0.676 55.142 55.803 0.025 0.000 0.879 104 Q CB 1.185 29.924 28.738 0.001 0.000 1.344 104 Q HN 0.644 nan 8.270 nan 0.000 0.464 105 R N 0.386 120.953 120.500 0.111 0.000 2.540 105 R HA 0.682 5.023 4.340 0.000 0.000 0.287 105 R C -0.258 176.153 176.300 0.185 0.000 0.980 105 R CA -0.448 55.761 56.100 0.183 0.000 0.966 105 R CB 1.131 31.562 30.300 0.219 0.000 1.106 105 R HN 0.450 nan 8.270 nan 0.000 0.480 106 I N 1.413 122.072 120.570 0.149 0.000 2.545 106 I HA 0.370 4.540 4.170 0.000 0.000 0.292 106 I C -0.188 175.693 176.117 -0.394 0.000 1.040 106 I CA -0.853 60.373 61.300 -0.123 0.000 1.068 106 I CB 2.260 40.090 38.000 -0.284 0.000 1.251 106 I HN 0.373 nan 8.210 nan 0.000 0.424 107 R N 5.745 125.866 120.500 -0.631 0.000 2.198 107 R HA 0.511 4.851 4.340 0.000 0.000 0.339 107 R C -1.648 174.032 176.300 -1.033 0.000 1.020 107 R CA -0.299 55.206 56.100 -0.992 0.000 0.864 107 R CB 0.556 30.408 30.300 -0.746 0.000 1.105 107 R HN 0.379 nan 8.270 nan 0.000 0.463 108 F N 3.911 123.441 119.950 -0.699 0.000 2.470 108 F HA 0.434 4.961 4.527 0.000 0.000 0.329 108 F C -0.338 174.959 175.800 -0.837 0.000 1.072 108 F CA -0.721 56.948 58.000 -0.551 0.000 0.989 108 F CB 1.256 40.167 39.000 -0.148 0.000 1.193 108 F HN 0.351 nan 8.300 nan 0.000 0.481 109 F N 0.882 120.822 119.950 -0.016 0.000 2.359 109 F HA 0.399 4.926 4.527 0.000 0.000 0.369 109 F C 0.441 176.166 175.800 -0.125 0.000 1.084 109 F CA -0.871 57.071 58.000 -0.097 0.000 1.096 109 F CB 0.803 39.727 39.000 -0.127 0.000 1.335 109 F HN 0.423 nan 8.300 nan 0.000 0.457 110 T N -2.368 112.129 114.554 -0.095 0.000 2.893 110 T HA 0.293 4.643 4.350 0.000 0.000 0.279 110 T C 1.088 175.742 174.700 -0.075 0.000 0.991 110 T CA -0.569 61.428 62.100 -0.172 0.000 0.950 110 T CB 1.444 70.056 68.868 -0.427 0.000 1.223 110 T HN 0.367 nan 8.240 nan 0.000 0.585 111 E N 0.172 120.326 120.200 -0.077 0.000 2.106 111 E HA -0.035 4.315 4.350 0.000 0.000 0.192 111 E C 1.873 178.454 176.600 -0.031 0.000 0.984 111 E CA 1.036 57.417 56.400 -0.031 0.000 0.806 111 E CB -0.106 29.581 29.700 -0.023 0.000 0.750 111 E HN 0.594 nan 8.360 nan 0.000 0.458 112 K N -0.271 120.092 120.400 -0.061 0.000 2.439 112 K HA 0.042 4.362 4.320 0.000 0.000 0.197 112 K C 0.868 177.448 176.600 -0.034 0.000 1.041 112 K CA 0.559 56.819 56.287 -0.045 0.000 0.970 112 K CB 0.352 32.817 32.500 -0.058 0.000 0.773 112 K HN 0.170 nan 8.250 nan 0.000 0.479 113 G N 1.249 110.024 108.800 -0.042 0.000 2.331 113 G HA2 -0.165 3.796 3.960 0.000 0.000 0.479 113 G HA3 -0.165 3.796 3.960 0.000 0.000 0.479 113 G C -1.556 173.311 174.900 -0.054 0.000 1.262 113 G CA -0.992 44.101 45.100 -0.011 0.000 1.029 113 G HN 0.154 nan 8.290 nan 0.000 0.487 114 E N 0.925 121.103 120.200 -0.037 0.000 2.351 114 E HA 0.404 4.754 4.350 0.000 0.000 0.266 114 E C 0.467 177.009 176.600 -0.096 0.000 1.031 114 E CA 0.380 56.683 56.400 -0.161 0.000 0.911 114 E CB 0.407 30.027 29.700 -0.133 0.000 0.986 114 E HN 0.426 nan 8.360 nan 0.000 0.446 115 R N 2.765 123.176 120.500 -0.148 0.000 2.795 115 R HA 0.388 4.728 4.340 0.000 0.000 0.275 115 R C -1.121 175.273 176.300 0.157 0.000 0.981 115 R CA -0.933 55.202 56.100 0.059 0.000 0.917 115 R CB 1.259 31.542 30.300 -0.029 0.000 1.202 115 R HN 0.408 nan 8.270 nan 0.000 0.469 116 Y N -0.524 119.899 120.300 0.205 0.000 2.488 116 Y HA 0.684 5.234 4.550 0.000 0.000 0.325 116 Y C 0.925 177.029 175.900 0.341 0.000 1.204 116 Y CA -0.298 57.962 58.100 0.267 0.000 1.229 116 Y CB 2.180 40.718 38.460 0.130 0.000 1.274 116 Y HN 0.754 nan 8.280 nan 0.000 0.493 117 G N -0.213 108.905 108.800 0.531 0.000 2.690 117 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 117 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 117 G C -1.874 173.202 174.900 0.294 0.000 1.403 117 G CA -0.863 44.460 45.100 0.372 0.000 0.864 117 G HN 0.754 nan 8.290 nan 0.000 0.480 118 V N -1.764 118.260 119.914 0.183 0.000 2.789 118 V HA 0.838 4.958 4.120 0.000 0.000 0.311 118 V C -0.630 175.531 176.094 0.111 0.000 1.073 118 V CA -1.091 61.293 62.300 0.140 0.000 0.921 118 V CB 1.631 33.513 31.823 0.098 0.000 1.009 118 V HN 0.645 nan 8.190 nan 0.000 0.426 119 V N 4.267 124.236 119.914 0.091 0.000 2.350 119 V HA 0.712 4.832 4.120 0.000 0.000 0.276 119 V C 1.187 177.299 176.094 0.030 0.000 1.028 119 V CA 0.655 62.990 62.300 0.059 0.000 0.860 119 V CB 0.605 32.460 31.823 0.054 0.000 0.990 119 V HN 1.268 nan 8.190 nan 0.000 0.453 120 G N 3.087 111.900 108.800 0.022 0.000 2.485 120 G HA2 0.588 4.548 3.960 0.000 0.000 0.260 120 G HA3 0.588 4.548 3.960 0.000 0.000 0.260 120 G C -0.409 174.482 174.900 -0.015 0.000 1.459 120 G CA 0.195 45.300 45.100 0.008 0.000 1.060 120 G HN 0.883 nan 8.290 nan 0.000 0.546 139 W N 0.796 122.122 121.300 0.044 0.000 2.595 139 W HA 0.021 4.681 4.660 0.000 0.000 0.257 139 W C 1.387 177.947 176.519 0.067 0.000 1.267 139 W CA 0.832 58.209 57.345 0.053 0.000 1.300 139 W CB -0.040 29.454 29.460 0.057 0.000 1.120 139 W HN 0.473 nan 8.180 nan 0.000 0.618 140 D N -1.074 119.466 120.400 0.232 0.000 2.348 140 D HA -0.166 4.474 4.640 0.000 0.000 0.211 140 D C 1.752 178.130 176.300 0.130 0.000 0.998 140 D CA 0.521 54.645 54.000 0.207 0.000 0.873 140 D CB -0.632 40.266 40.800 0.163 0.000 0.925 140 D HN 0.230 nan 8.370 nan 0.000 0.524 141 Q N 0.459 120.290 119.800 0.051 0.000 2.451 141 Q HA 0.093 4.433 4.340 0.000 0.000 0.206 141 Q C 0.023 176.004 176.000 -0.031 0.000 0.947 141 Q CA 0.241 56.041 55.803 -0.005 0.000 0.937 141 Q CB 0.158 28.870 28.738 -0.043 0.000 1.025 141 Q HN 0.304 nan 8.270 nan 0.000 0.511 142 I N 1.936 122.500 120.570 -0.010 0.000 2.276 142 I HA 0.178 4.349 4.170 0.000 0.000 0.290 142 I C -1.132 174.961 176.117 -0.040 0.000 1.109 142 I CA -0.549 60.739 61.300 -0.020 0.000 1.229 142 I CB 1.210 39.206 38.000 -0.006 0.000 1.452 142 I HN -0.111 nan 8.210 nan 0.000 0.497 143 V N 6.970 126.812 119.914 -0.120 0.000 2.398 143 V HA 0.357 4.477 4.120 0.000 0.000 0.286 143 V C 0.199 176.229 176.094 -0.107 0.000 1.026 143 V CA -0.767 61.370 62.300 -0.271 0.000 0.868 143 V CB 1.902 33.520 31.823 -0.342 0.000 0.982 143 V HN 0.253 nan 8.190 nan 0.000 0.443 144 V N 3.562 123.421 119.914 -0.091 0.000 2.465 144 V HA 0.355 4.476 4.120 0.000 0.000 0.279 144 V C -0.096 176.015 176.094 0.028 0.000 1.045 144 V CA -0.410 61.896 62.300 0.010 0.000 0.938 144 V CB 1.685 33.530 31.823 0.036 0.000 0.986 144 V HN 0.861 nan 8.190 nan 0.000 0.467 145 D N 3.243 123.677 120.400 0.057 0.000 2.349 145 D HA 0.335 4.975 4.640 0.000 0.000 0.232 145 D C 0.393 176.627 176.300 -0.110 0.000 1.071 145 D CA -0.270 53.723 54.000 -0.011 0.000 0.832 145 D CB 2.064 42.917 40.800 0.088 0.000 1.086 145 D HN 0.411 nan 8.370 nan 0.000 0.504 146 V N 1.364 121.119 119.914 -0.265 0.000 3.319 146 V HA 0.479 4.599 4.120 0.000 0.000 0.317 146 V C 1.165 177.178 176.094 -0.136 0.000 1.411 146 V CA 0.425 62.584 62.300 -0.236 0.000 1.112 146 V CB 0.201 31.650 31.823 -0.624 0.000 1.031 146 V HN 0.712 nan 8.190 nan 0.000 0.448 147 G N 0.031 108.736 108.800 -0.159 0.000 2.175 147 G HA2 -0.072 3.888 3.960 0.000 0.000 0.244 147 G HA3 -0.072 3.888 3.960 0.000 0.000 0.244 147 G C 0.454 175.270 174.900 -0.140 0.000 0.982 147 G CA 0.185 45.219 45.100 -0.111 0.000 0.641 147 G HN 1.622 nan 8.290 nan 0.000 0.527 148 A N -0.069 122.622 122.820 -0.214 0.000 2.332 148 A HA 0.799 5.119 4.320 0.000 0.000 0.258 148 A C 1.330 178.779 177.584 -0.224 0.000 1.087 148 A CA 1.064 52.988 52.037 -0.189 0.000 0.802 148 A CB 0.800 19.678 19.000 -0.205 0.000 1.042 148 A HN 0.850 nan 8.150 nan 0.000 0.489 149 S N -0.698 114.917 115.700 -0.141 0.000 2.520 149 S HA 0.233 4.703 4.470 0.000 0.000 0.219 149 S C 0.507 175.061 174.600 -0.078 0.000 1.028 149 S CA 0.424 58.558 58.200 -0.110 0.000 0.921 149 S CB -0.058 63.108 63.200 -0.058 0.000 0.844 149 S HN 1.222 nan 8.310 nan 0.000 0.495 150 S N 0.212 115.870 115.700 -0.071 0.000 2.625 150 S HA 0.505 4.975 4.470 0.000 0.000 0.271 150 S C 0.129 174.712 174.600 -0.028 0.000 1.161 150 S CA -0.830 57.352 58.200 -0.030 0.000 0.820 150 S CB 1.761 64.956 63.200 -0.009 0.000 1.137 150 S HN 0.019 nan 8.310 nan 0.000 0.470 151 K N 0.467 120.871 120.400 0.006 0.000 2.147 151 K HA -0.107 4.213 4.320 0.000 0.000 0.205 151 K C 1.759 178.368 176.600 0.016 0.000 1.049 151 K CA 1.751 58.049 56.287 0.018 0.000 0.936 151 K CB -0.213 32.313 32.500 0.044 0.000 0.722 151 K HN 0.755 nan 8.250 nan 0.000 0.446 152 E N 0.488 120.696 120.200 0.014 0.000 2.158 152 E HA -0.181 4.169 4.350 0.000 0.000 0.191 152 E C 1.806 178.416 176.600 0.017 0.000 0.982 152 E CA 0.674 57.085 56.400 0.018 0.000 0.823 152 E CB 0.124 29.834 29.700 0.015 0.000 0.766 152 E HN 0.351 nan 8.360 nan 0.000 0.468 153 E N -0.001 120.201 120.200 0.003 0.000 2.077 153 E HA -0.199 4.152 4.350 0.000 0.000 0.193 153 E C 1.900 178.512 176.600 0.020 0.000 0.989 153 E CA 0.936 57.337 56.400 0.002 0.000 0.800 153 E CB -0.065 29.623 29.700 -0.020 0.000 0.746 153 E HN 0.314 nan 8.360 nan 0.000 0.452 154 A N 1.035 123.856 122.820 0.001 0.000 1.933 154 A HA -0.216 4.104 4.320 0.000 0.000 0.218 154 A C 1.843 179.531 177.584 0.173 0.000 1.175 154 A CA 1.583 53.638 52.037 0.031 0.000 0.628 154 A CB -0.386 18.546 19.000 -0.114 0.000 0.814 154 A HN 0.288 nan 8.150 nan 0.000 0.444 155 E N -0.728 119.532 120.200 0.101 0.000 2.107 155 E HA -0.147 4.204 4.350 0.000 0.000 0.191 155 E C 1.978 178.618 176.600 0.068 0.000 0.982 155 E CA 0.746 57.204 56.400 0.097 0.000 0.809 155 E CB -0.126 29.611 29.700 0.062 0.000 0.756 155 E HN 0.564 nan 8.360 nan 0.000 0.459 156 E N 0.854 121.086 120.200 0.053 0.000 2.204 156 E HA -0.154 4.196 4.350 0.000 0.000 0.195 156 E C 1.732 178.354 176.600 0.037 0.000 0.990 156 E CA 0.896 57.317 56.400 0.035 0.000 0.821 156 E CB 0.044 29.761 29.700 0.027 0.000 0.750 156 E HN 0.326 nan 8.360 nan 0.000 0.477 157 M N -1.557 118.089 119.600 0.075 0.000 2.595 157 M HA 0.050 4.530 4.480 0.000 0.000 0.248 157 M C 1.321 177.594 176.300 -0.045 0.000 1.119 157 M CA 0.918 56.262 55.300 0.075 0.000 1.079 157 M CB 0.598 33.325 32.600 0.212 0.000 1.472 157 M HN 0.253 nan 8.290 nan 0.000 0.501 158 G N 0.067 108.837 108.800 -0.050 0.000 2.192 158 G HA2 -0.199 3.761 3.960 0.000 0.000 0.193 158 G HA3 -0.199 3.761 3.960 0.000 0.000 0.193 158 G C -0.097 174.653 174.900 -0.251 0.000 0.999 158 G CA -0.752 44.246 45.100 -0.171 0.000 0.659 158 G HN 0.323 nan 8.290 nan 0.000 0.503 159 F N 2.203 122.110 119.950 -0.072 0.000 2.443 159 F HA 0.744 5.271 4.527 0.000 0.000 0.353 159 F C 1.171 176.937 175.800 -0.057 0.000 1.101 159 F CA -0.121 57.816 58.000 -0.104 0.000 1.226 159 F CB 0.785 39.676 39.000 -0.180 0.000 1.140 159 F HN -0.076 nan 8.300 nan 0.000 0.557 160 R N 1.013 121.585 120.500 0.119 0.000 2.855 160 R HA 0.503 4.843 4.340 0.000 0.000 0.266 160 R C -1.461 174.894 176.300 0.092 0.000 1.034 160 R CA -1.210 54.942 56.100 0.087 0.000 0.944 160 R CB 1.631 31.963 30.300 0.053 0.000 1.219 160 R HN 0.310 nan 8.270 nan 0.000 0.474 161 V N 1.663 121.627 119.914 0.084 0.000 2.415 161 V HA 0.305 4.425 4.120 0.000 0.000 0.267 161 V C 1.245 177.387 176.094 0.080 0.000 1.042 161 V CA 1.721 64.074 62.300 0.089 0.000 1.000 161 V CB 0.524 32.400 31.823 0.088 0.000 1.015 161 V HN 1.094 nan 8.190 nan 0.000 0.478 162 G N 3.911 112.760 108.800 0.082 0.000 2.284 162 G HA2 -0.198 3.762 3.960 0.000 0.000 0.201 162 G HA3 -0.198 3.762 3.960 0.000 0.000 0.201 162 G C 0.388 175.319 174.900 0.051 0.000 0.998 162 G CA -0.069 45.078 45.100 0.078 0.000 0.651 162 G HN 0.646 nan 8.290 nan 0.000 0.489 163 T N 1.903 116.497 114.554 0.066 0.000 2.934 163 T HA 0.449 4.799 4.350 0.000 0.000 0.306 163 T C 0.736 175.497 174.700 0.103 0.000 1.042 163 T CA 0.746 62.886 62.100 0.067 0.000 1.145 163 T CB 1.627 70.555 68.868 0.100 0.000 0.982 163 T HN 1.422 nan 8.240 nan 0.000 0.544 164 V N 0.730 120.663 119.914 0.031 0.000 2.769 164 V HA 1.053 5.173 4.120 0.000 0.000 0.312 164 V C 0.223 176.403 176.094 0.144 0.000 1.058 164 V CA -0.725 61.576 62.300 0.001 0.000 0.952 164 V CB 1.781 33.379 31.823 -0.376 0.000 1.019 164 V HN 1.001 nan 8.190 nan 0.000 0.445 165 G N 2.142 110.919 108.800 -0.039 0.000 2.694 165 G HA2 0.802 4.763 3.960 0.000 0.000 0.290 165 G HA3 0.802 4.763 3.960 0.000 0.000 0.290 165 G C -1.405 173.344 174.900 -0.252 0.000 1.386 165 G CA -0.601 44.276 45.100 -0.371 0.000 0.872 165 G HN 1.113 nan 8.290 nan 0.000 0.475 166 E N -0.644 119.398 120.200 -0.262 0.000 2.433 166 E HA 0.488 4.838 4.350 0.000 0.000 0.278 166 E C -1.137 175.470 176.600 0.012 0.000 0.976 166 E CA -1.130 55.209 56.400 -0.103 0.000 0.793 166 E CB 1.762 31.475 29.700 0.021 0.000 1.311 166 E HN 0.371 nan 8.360 nan 0.000 0.460 167 F N 1.207 121.287 119.950 0.217 0.000 2.623 167 F HA 0.089 4.616 4.527 0.000 0.000 0.386 167 F C 1.150 177.031 175.800 0.136 0.000 1.068 167 F CA -0.244 57.802 58.000 0.077 0.000 1.265 167 F CB 0.321 39.258 39.000 -0.105 0.000 1.026 167 F HN 0.526 nan 8.300 nan 0.000 0.568 168 A N 6.395 129.385 122.820 0.283 0.000 2.498 168 A HA 0.248 4.568 4.320 0.000 0.000 0.239 168 A C -1.963 175.796 177.584 0.292 0.000 1.068 168 A CA -1.339 50.867 52.037 0.281 0.000 0.766 168 A CB -0.455 18.799 19.000 0.423 0.000 1.003 168 A HN 0.481 nan 8.150 nan 0.000 0.497 169 P HA 0.138 nan 4.420 nan 0.000 0.269 169 P C -0.797 176.636 177.300 0.222 0.000 1.215 169 P CA -0.212 63.054 63.100 0.276 0.000 0.780 169 P CB 0.544 32.403 31.700 0.265 0.000 0.898 170 N N 1.285 120.114 118.700 0.215 0.000 3.153 170 N HA 0.146 4.886 4.740 0.000 0.000 0.208 170 N C -1.820 173.811 175.510 0.202 0.000 1.462 170 N CA -0.315 52.838 53.050 0.172 0.000 0.754 170 N CB -0.154 38.392 38.487 0.098 0.000 1.558 170 N HN 0.275 nan 8.380 nan 0.000 0.605 171 F N 1.732 121.757 119.950 0.123 0.000 2.424 171 F HA 0.455 4.982 4.527 0.000 0.000 0.356 171 F C 0.058 175.941 175.800 0.138 0.000 1.110 171 F CA 0.257 58.350 58.000 0.155 0.000 1.161 171 F CB 0.851 39.945 39.000 0.156 0.000 1.115 171 F HN 0.036 nan 8.300 nan 0.000 0.507 172 T N 7.082 121.605 114.554 -0.052 0.000 2.847 172 T HA 0.308 4.659 4.350 0.000 0.000 0.291 172 T C -0.553 174.170 174.700 0.038 0.000 0.998 172 T CA -0.663 61.473 62.100 0.059 0.000 0.967 172 T CB 0.965 69.847 68.868 0.024 0.000 0.954 172 T HN 0.565 nan 8.240 nan 0.000 0.441 173 R N 4.085 124.691 120.500 0.177 0.000 2.204 173 R HA 0.375 4.715 4.340 0.000 0.000 0.341 173 R C 1.048 177.407 176.300 0.098 0.000 1.035 173 R CA -0.440 55.776 56.100 0.194 0.000 0.887 173 R CB 0.119 30.492 30.300 0.120 0.000 1.114 173 R HN 0.654 nan 8.270 nan 0.000 0.473 174 L N 3.128 124.421 121.223 0.116 0.000 2.093 174 L HA -0.122 4.218 4.340 0.000 0.000 0.208 174 L C 0.461 177.359 176.870 0.046 0.000 1.085 174 L CA 1.250 56.133 54.840 0.072 0.000 0.755 174 L CB -0.500 41.608 42.059 0.080 0.000 0.904 174 L HN 0.735 nan 8.230 nan 0.000 0.435 175 N N -3.081 115.649 118.700 0.050 0.000 3.575 175 N HA 0.031 4.771 4.740 0.000 0.000 0.343 175 N C 0.189 175.657 175.510 -0.071 0.000 1.574 175 N CA -0.616 52.428 53.050 -0.010 0.000 0.832 175 N CB 0.190 38.686 38.487 0.015 0.000 2.151 175 N HN -0.244 nan 8.380 nan 0.000 0.552 176 E N -1.118 118.980 120.200 -0.170 0.000 2.204 176 E HA -0.086 4.264 4.350 0.000 0.000 0.195 176 E C 0.720 177.156 176.600 -0.273 0.000 0.990 176 E CA 1.606 57.806 56.400 -0.335 0.000 0.821 176 E CB -0.266 29.124 29.700 -0.517 0.000 0.750 176 E HN 0.465 nan 8.360 nan 0.000 0.477 177 H N -0.664 118.531 119.070 0.209 0.000 2.426 177 H HA 0.304 4.860 4.556 0.000 0.000 0.286 177 H C 0.403 176.007 175.328 0.460 0.000 0.990 177 H CA 0.147 56.392 56.048 0.329 0.000 1.237 177 H CB 0.384 30.273 29.762 0.212 0.000 1.466 177 H HN -0.061 nan 8.280 nan 0.000 0.525 178 R N 1.228 121.998 120.500 0.450 0.000 2.404 178 R HA 0.390 4.730 4.340 0.000 0.000 0.291 178 R C -0.868 175.704 176.300 0.453 0.000 1.025 178 R CA -0.465 55.865 56.100 0.384 0.000 0.991 178 R CB 1.066 31.475 30.300 0.182 0.000 1.053 178 R HN 0.004 nan 8.270 nan 0.000 0.479 179 F N -1.006 119.015 119.950 0.119 0.000 2.613 179 F HA 0.810 5.337 4.527 0.000 0.000 0.310 179 F C -1.356 174.373 175.800 -0.118 0.000 1.085 179 F CA -1.593 56.403 58.000 -0.006 0.000 0.945 179 F CB 1.500 40.523 39.000 0.037 0.000 1.298 179 F HN 0.520 nan 8.300 nan 0.000 0.455 180 A N 1.474 124.196 122.820 -0.162 0.000 2.371 180 A HA 0.858 5.178 4.320 0.000 0.000 0.311 180 A C -0.710 176.754 177.584 -0.200 0.000 1.068 180 A CA -0.362 51.562 52.037 -0.190 0.000 0.744 180 A CB 1.560 20.513 19.000 -0.077 0.000 1.239 180 A HN 1.358 nan 8.150 nan 0.000 0.435 181 T N 1.700 116.174 114.554 -0.133 0.000 2.893 181 T HA 0.616 4.966 4.350 0.000 0.000 0.337 181 T C -3.290 171.426 174.700 0.027 0.000 1.587 181 T CA -0.978 61.101 62.100 -0.035 0.000 1.066 181 T CB 1.614 70.488 68.868 0.010 0.000 1.414 181 T HN 0.277 nan 8.240 nan 0.000 0.488 182 P HA 0.283 nan 4.420 nan 0.000 0.266 182 P C -0.636 176.773 177.300 0.181 0.000 1.195 182 P CA 0.684 63.785 63.100 0.002 0.000 0.768 182 P CB -0.291 31.430 31.700 0.035 0.000 0.838 183 Y N -0.857 119.589 120.300 0.244 0.000 4.457 183 Y HA -0.219 4.331 4.550 0.000 0.000 0.240 183 Y C 1.333 177.325 175.900 0.153 0.000 1.133 183 Y CA -0.447 57.780 58.100 0.212 0.000 2.074 183 Y CB -2.345 36.233 38.460 0.196 0.000 1.625 183 Y HN 0.334 nan 8.280 nan 0.000 0.704 184 L N 0.107 121.461 121.223 0.219 0.000 2.079 184 L HA -0.175 4.165 4.340 0.000 0.000 0.210 184 L C 1.351 178.287 176.870 0.110 0.000 1.081 184 L CA 1.850 56.772 54.840 0.137 0.000 0.752 184 L CB -0.173 41.899 42.059 0.023 0.000 0.896 184 L HN 0.304 nan 8.230 nan 0.000 0.433 185 D N -0.098 120.387 120.400 0.140 0.000 2.380 185 D HA 0.050 4.690 4.640 0.000 0.000 0.230 185 D C -0.205 176.240 176.300 0.242 0.000 1.154 185 D CA -0.052 54.029 54.000 0.136 0.000 0.859 185 D CB 0.957 41.831 40.800 0.123 0.000 1.045 185 D HN -0.019 nan 8.370 nan 0.000 0.495 186 D N 2.565 122.996 120.400 0.051 0.000 2.571 186 D HA 0.094 4.734 4.640 0.000 0.000 0.239 186 D C 1.027 177.250 176.300 -0.128 0.000 1.267 186 D CA -0.224 53.663 54.000 -0.188 0.000 0.823 186 D CB 0.243 40.563 40.800 -0.801 0.000 1.056 186 D HN 0.137 nan 8.370 nan 0.000 0.494 187 R N 0.166 120.672 120.500 0.010 0.000 2.193 187 R HA -0.026 4.314 4.340 0.000 0.000 0.229 187 R C 1.698 178.054 176.300 0.093 0.000 1.110 187 R CA 0.399 56.528 56.100 0.048 0.000 0.988 187 R CB -0.412 29.953 30.300 0.109 0.000 0.871 187 R HN 0.357 nan 8.270 nan 0.000 0.458 188 I N -0.136 120.495 120.570 0.102 0.000 2.406 188 I HA -0.190 3.980 4.170 0.000 0.000 0.249 188 I C 1.739 177.929 176.117 0.122 0.000 1.122 188 I CA 1.071 62.465 61.300 0.156 0.000 1.431 188 I CB -0.112 37.976 38.000 0.148 0.000 1.087 188 I HN 0.022 nan 8.210 nan 0.000 0.424 189 C N -0.191 119.124 119.300 0.024 0.000 2.450 189 C HA -0.023 4.437 4.460 0.000 0.000 0.279 189 C C 2.607 177.575 174.990 -0.036 0.000 1.335 189 C CA 0.413 59.417 59.018 -0.023 0.000 1.749 189 C CB -1.171 26.529 27.740 -0.067 0.000 1.963 189 C HN 0.589 nan 8.230 nan 0.000 0.501 190 L N 0.495 121.701 121.223 -0.027 0.000 2.017 190 L HA -0.145 4.195 4.340 0.000 0.000 0.208 190 L C 2.395 179.281 176.870 0.028 0.000 1.073 190 L CA 2.017 56.848 54.840 -0.015 0.000 0.745 190 L CB -1.191 40.860 42.059 -0.013 0.000 0.894 190 L HN 0.478 nan 8.230 nan 0.000 0.432 191 Y N 0.415 120.696 120.300 -0.032 0.000 2.128 191 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 191 Y C 2.319 178.194 175.900 -0.043 0.000 1.154 191 Y CA 1.929 60.010 58.100 -0.030 0.000 1.149 191 Y CB -0.824 37.621 38.460 -0.025 0.000 0.976 191 Y HN 0.243 nan 8.280 nan 0.000 0.505 192 A N 0.551 123.222 122.820 -0.249 0.000 1.930 192 A HA -0.196 4.124 4.320 0.000 0.000 0.217 192 A C 2.509 179.927 177.584 -0.278 0.000 1.175 192 A CA 1.763 53.594 52.037 -0.343 0.000 0.627 192 A CB -0.902 18.017 19.000 -0.135 0.000 0.815 192 A HN 0.680 nan 8.150 nan 0.000 0.443 193 M N -1.098 118.391 119.600 -0.183 0.000 2.175 193 M HA -0.103 4.377 4.480 0.000 0.000 0.264 193 M C 1.756 177.950 176.300 -0.177 0.000 1.063 193 M CA 1.657 56.860 55.300 -0.161 0.000 1.119 193 M CB -0.213 32.319 32.600 -0.112 0.000 1.377 193 M HN 0.320 nan 8.290 nan 0.000 0.415 194 I N 1.043 121.515 120.570 -0.163 0.000 2.142 194 I HA -0.261 3.909 4.170 0.000 0.000 0.240 194 I C 2.424 178.443 176.117 -0.163 0.000 1.078 194 I CA 1.496 62.724 61.300 -0.121 0.000 1.343 194 I CB -0.816 37.153 38.000 -0.051 0.000 1.046 194 I HN 0.297 nan 8.210 nan 0.000 0.405 195 E N 0.465 120.487 120.200 -0.298 0.000 2.049 195 E HA -0.258 4.092 4.350 0.000 0.000 0.198 195 E C 2.337 178.823 176.600 -0.189 0.000 1.007 195 E CA 1.623 57.858 56.400 -0.276 0.000 0.809 195 E CB -0.566 28.844 29.700 -0.484 0.000 0.749 195 E HN 0.491 nan 8.360 nan 0.000 0.450 196 A N 1.459 124.151 122.820 -0.214 0.000 1.917 196 A HA -0.195 4.125 4.320 0.000 0.000 0.219 196 A C 2.417 179.901 177.584 -0.166 0.000 1.182 196 A CA 2.451 54.384 52.037 -0.174 0.000 0.633 196 A CB -0.604 18.285 19.000 -0.185 0.000 0.819 196 A HN 0.299 nan 8.150 nan 0.000 0.448 197 A N -0.543 122.160 122.820 -0.197 0.000 1.898 197 A HA -0.108 4.212 4.320 0.000 0.000 0.216 197 A C 2.218 179.780 177.584 -0.036 0.000 1.181 197 A CA 1.391 53.282 52.037 -0.244 0.000 0.620 197 A CB -0.417 18.397 19.000 -0.310 0.000 0.819 197 A HN 0.543 nan 8.150 nan 0.000 0.442 198 R N -0.462 120.035 120.500 -0.005 0.000 2.148 198 R HA -0.095 4.246 4.340 0.000 0.000 0.227 198 R C 1.552 177.875 176.300 0.037 0.000 1.103 198 R CA 1.493 57.622 56.100 0.049 0.000 0.983 198 R CB -0.154 30.158 30.300 0.021 0.000 0.874 198 R HN 0.668 nan 8.270 nan 0.000 0.451 199 Q N 0.300 120.097 119.800 -0.004 0.000 2.280 199 Q HA 0.106 4.446 4.340 0.000 0.000 0.201 199 Q C -0.471 175.537 176.000 0.013 0.000 0.890 199 Q CA -0.368 55.437 55.803 0.003 0.000 0.947 199 Q CB 0.482 29.208 28.738 -0.020 0.000 1.081 199 Q HN 0.074 nan 8.270 nan 0.000 0.502 200 L N 1.256 122.490 121.223 0.018 0.000 2.462 200 L HA 0.170 4.510 4.340 0.000 0.000 0.272 200 L C 0.759 177.695 176.870 0.109 0.000 1.166 200 L CA 0.558 55.420 54.840 0.036 0.000 0.880 200 L CB 0.545 42.599 42.059 -0.008 0.000 1.142 200 L HN 0.088 nan 8.230 nan 0.000 0.473 201 G N 3.753 112.618 108.800 0.109 0.000 3.286 201 G HA2 0.095 4.055 3.960 0.000 0.000 0.173 201 G HA3 0.095 4.055 3.960 0.000 0.000 0.173 201 G C -0.474 174.509 174.900 0.140 0.000 1.704 201 G CA -0.405 44.759 45.100 0.108 0.000 1.041 201 G HN 0.619 nan 8.290 nan 0.000 0.561 202 D N 0.778 121.227 120.400 0.082 0.000 2.255 202 D HA 0.466 5.106 4.640 0.000 0.000 0.249 202 D C -0.714 175.623 176.300 0.063 0.000 1.078 202 D CA 0.359 54.360 54.000 0.002 0.000 0.896 202 D CB 1.407 42.201 40.800 -0.010 0.000 1.194 202 D HN 0.564 nan 8.370 nan 0.000 0.429 203 H N -2.206 116.889 119.070 0.042 0.000 3.029 203 H HA 0.246 4.802 4.556 0.000 0.000 0.358 203 H C 0.075 175.427 175.328 0.040 0.000 1.129 203 H CA -0.793 55.281 56.048 0.044 0.000 1.230 203 H CB 1.324 31.109 29.762 0.039 0.000 1.827 203 H HN 0.284 nan 8.280 nan 0.000 0.530 204 E N 2.268 122.547 120.200 0.132 0.000 2.190 204 E HA 0.174 4.524 4.350 0.000 0.000 0.191 204 E C 0.542 177.233 176.600 0.153 0.000 0.978 204 E CA 0.420 56.874 56.400 0.091 0.000 0.839 204 E CB 0.166 29.909 29.700 0.071 0.000 0.787 204 E HN 0.725 nan 8.360 nan 0.000 0.473 205 A N 1.602 124.539 122.820 0.194 0.000 2.483 205 A HA -0.000 4.320 4.320 0.000 0.000 0.238 205 A C -0.265 177.440 177.584 0.202 0.000 1.070 205 A CA -0.003 52.125 52.037 0.153 0.000 0.770 205 A CB 0.413 19.466 19.000 0.088 0.000 1.008 205 A HN 0.200 nan 8.150 nan 0.000 0.497 206 D N 1.544 122.029 120.400 0.141 0.000 2.380 206 D HA 0.434 5.074 4.640 0.000 0.000 0.230 206 D C -0.469 175.868 176.300 0.062 0.000 1.154 206 D CA 0.061 54.151 54.000 0.150 0.000 0.859 206 D CB -0.024 40.881 40.800 0.174 0.000 1.045 206 D HN 0.350 nan 8.370 nan 0.000 0.495 207 I N 3.747 124.311 120.570 -0.010 0.000 2.385 207 I HA 0.246 4.416 4.170 0.000 0.000 0.294 207 I C -0.605 175.412 176.117 -0.166 0.000 0.988 207 I CA -0.864 60.380 61.300 -0.094 0.000 1.265 207 I CB 1.024 38.874 38.000 -0.249 0.000 1.388 207 I HN 0.316 nan 8.210 nan 0.000 0.480 208 Y N 6.100 126.410 120.300 0.017 0.000 2.326 208 Y HA 0.425 4.975 4.550 0.000 0.000 0.331 208 Y C -0.225 175.666 175.900 -0.014 0.000 0.962 208 Y CA -0.828 57.290 58.100 0.030 0.000 1.167 208 Y CB 1.425 39.851 38.460 -0.057 0.000 1.148 208 Y HN 0.278 nan 8.280 nan 0.000 0.463 209 I N 5.637 126.288 120.570 0.135 0.000 2.297 209 I HA 0.252 4.423 4.170 0.000 0.000 0.291 209 I C -0.419 175.752 176.117 0.091 0.000 1.033 209 I CA -0.676 60.639 61.300 0.026 0.000 1.253 209 I CB 0.724 38.682 38.000 -0.071 0.000 1.396 209 I HN 0.245 nan 8.210 nan 0.000 0.476 210 V N 5.397 125.344 119.914 0.055 0.000 2.398 210 V HA 0.583 4.703 4.120 0.000 0.000 0.286 210 V C 0.761 176.877 176.094 0.037 0.000 1.026 210 V CA -0.702 61.632 62.300 0.056 0.000 0.868 210 V CB 1.707 33.555 31.823 0.042 0.000 0.982 210 V HN 0.868 nan 8.190 nan 0.000 0.443 211 G N 2.982 111.809 108.800 0.044 0.000 2.741 211 G HA2 0.466 4.426 3.960 0.000 0.000 0.336 211 G HA3 0.466 4.426 3.960 0.000 0.000 0.336 211 G C 0.271 175.197 174.900 0.043 0.000 1.022 211 G CA -0.153 44.970 45.100 0.038 0.000 1.193 211 G HN 0.831 nan 8.290 nan 0.000 0.455 212 S N 0.450 116.182 115.700 0.054 0.000 2.614 212 S HA 0.670 5.140 4.470 0.000 0.000 0.265 212 S C 0.478 175.116 174.600 0.063 0.000 1.303 212 S CA -0.276 57.957 58.200 0.054 0.000 1.000 212 S CB 1.708 64.943 63.200 0.059 0.000 0.935 212 S HN 1.220 nan 8.310 nan 0.000 0.551 213 V N -1.211 118.721 119.914 0.030 0.000 3.019 213 V HA 0.584 4.705 4.120 0.000 0.000 0.317 213 V C -0.118 175.965 176.094 -0.018 0.000 1.094 213 V CA -1.276 61.030 62.300 0.011 0.000 1.000 213 V CB 0.523 32.341 31.823 -0.008 0.000 1.060 213 V HN 1.004 nan 8.190 nan 0.000 0.443 214 Q N 0.065 119.840 119.800 -0.041 0.000 2.423 214 Q HA -0.231 4.109 4.340 0.000 0.000 0.332 214 Q C 1.031 176.976 176.000 -0.091 0.000 1.355 214 Q CA 1.062 56.824 55.803 -0.069 0.000 0.947 214 Q CB -0.757 27.941 28.738 -0.066 0.000 1.189 214 Q HN 0.921 nan 8.270 nan 0.000 0.418 215 E N 0.951 121.059 120.200 -0.153 0.000 2.140 215 E HA -0.113 4.237 4.350 0.000 0.000 0.191 215 E C 0.981 177.431 176.600 -0.250 0.000 0.973 215 E CA 0.736 57.007 56.400 -0.216 0.000 0.829 215 E CB 0.361 29.855 29.700 -0.344 0.000 0.781 215 E HN 0.451 nan 8.360 nan 0.000 0.466 216 E N 0.599 120.625 120.200 -0.290 0.000 2.515 216 E HA -0.049 4.301 4.350 0.000 0.000 0.201 216 E C 1.210 177.757 176.600 -0.089 0.000 1.071 216 E CA 0.676 56.971 56.400 -0.175 0.000 0.880 216 E CB 0.449 30.070 29.700 -0.132 0.000 0.828 216 E HN 0.214 nan 8.360 nan 0.000 0.540 217 V N -4.510 115.354 119.914 -0.084 0.000 3.017 217 V HA 0.628 4.748 4.120 0.000 0.000 0.354 217 V C 0.674 176.741 176.094 -0.045 0.000 1.389 217 V CA -0.002 62.265 62.300 -0.054 0.000 1.163 217 V CB 0.482 32.274 31.823 -0.052 0.000 1.178 217 V HN 0.071 nan 8.190 nan 0.000 0.547 218 G N 0.627 109.401 108.800 -0.045 0.000 2.148 218 G HA2 -0.046 3.914 3.960 0.000 0.000 0.120 218 G HA3 -0.046 3.914 3.960 0.000 0.000 0.120 218 G C -0.026 174.853 174.900 -0.034 0.000 1.034 218 G CA -0.353 44.727 45.100 -0.033 0.000 0.710 218 G HN 0.883 nan 8.290 nan 0.000 0.495 219 L N -1.005 120.192 121.223 -0.045 0.000 3.905 219 L HA -0.286 4.054 4.340 0.000 0.000 0.437 219 L C 2.236 179.088 176.870 -0.029 0.000 1.152 219 L CA 1.960 56.779 54.840 -0.035 0.000 0.935 219 L CB -1.876 40.173 42.059 -0.018 0.000 1.841 219 L HN 0.691 nan 8.230 nan 0.000 0.998 220 R N -0.731 119.747 120.500 -0.037 0.000 2.075 220 R HA -0.026 4.314 4.340 0.000 0.000 0.232 220 R C 2.195 178.476 176.300 -0.032 0.000 1.126 220 R CA 1.306 57.384 56.100 -0.037 0.000 0.963 220 R CB -0.357 29.915 30.300 -0.045 0.000 0.858 220 R HN 0.568 nan 8.270 nan 0.000 0.435 221 G N 1.063 109.846 108.800 -0.028 0.000 2.408 221 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 221 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 221 G C 1.575 176.471 174.900 -0.007 0.000 1.150 221 G CA 0.670 45.760 45.100 -0.018 0.000 0.776 221 G HN 0.392 nan 8.290 nan 0.000 0.542 222 A N 0.561 123.381 122.820 -0.001 0.000 1.968 222 A HA 0.083 4.403 4.320 0.000 0.000 0.217 222 A C 2.271 179.857 177.584 0.003 0.000 1.169 222 A CA 1.627 53.666 52.037 0.004 0.000 0.638 222 A CB -0.397 18.609 19.000 0.009 0.000 0.812 222 A HN 0.358 nan 8.150 nan 0.000 0.446 223 R N -0.278 120.221 120.500 -0.000 0.000 2.080 223 R HA -0.117 4.223 4.340 0.000 0.000 0.236 223 R C 1.845 178.160 176.300 0.024 0.000 1.137 223 R CA 2.024 58.129 56.100 0.009 0.000 0.943 223 R CB -0.469 29.827 30.300 -0.007 0.000 0.846 223 R HN 0.264 nan 8.270 nan 0.000 0.431 224 V N 0.956 120.868 119.914 -0.003 0.000 2.515 224 V HA -0.170 3.950 4.120 0.000 0.000 0.250 224 V C 2.402 178.512 176.094 0.026 0.000 1.058 224 V CA 1.801 64.097 62.300 -0.007 0.000 1.064 224 V CB -0.336 31.464 31.823 -0.038 0.000 0.675 224 V HN 0.578 nan 8.190 nan 0.000 0.461 225 A N 0.430 123.255 122.820 0.009 0.000 1.929 225 A HA -0.141 4.179 4.320 0.000 0.000 0.216 225 A C 2.494 180.061 177.584 -0.028 0.000 1.176 225 A CA 1.813 53.845 52.037 -0.009 0.000 0.628 225 A CB -0.569 18.425 19.000 -0.011 0.000 0.816 225 A HN 0.656 nan 8.150 nan 0.000 0.444 226 S N -1.750 113.944 115.700 -0.011 0.000 2.428 226 S HA -0.162 4.308 4.470 0.000 0.000 0.230 226 S C 1.875 176.453 174.600 -0.037 0.000 1.014 226 S CA 1.186 59.361 58.200 -0.041 0.000 0.957 226 S CB -0.732 62.452 63.200 -0.027 0.000 0.784 226 S HN 0.581 nan 8.310 nan 0.000 0.499 227 Y N 2.664 122.912 120.300 -0.086 0.000 2.133 227 Y HA 0.068 4.618 4.550 -0.000 0.000 0.287 227 Y C 2.688 178.530 175.900 -0.097 0.000 1.134 227 Y CA 1.065 59.117 58.100 -0.079 0.000 1.133 227 Y CB -0.937 37.486 38.460 -0.061 0.000 0.987 227 Y HN 0.313 nan 8.280 nan 0.000 0.502 228 A N 0.420 123.308 122.820 0.113 0.000 1.877 228 A HA -0.174 4.147 4.320 0.000 0.000 0.216 228 A C 2.270 179.754 177.584 -0.168 0.000 1.186 228 A CA 2.069 54.108 52.037 0.003 0.000 0.620 228 A CB -1.171 17.829 19.000 0.000 0.000 0.822 228 A HN 0.560 nan 8.150 nan 0.000 0.443 229 I N -0.983 119.440 120.570 -0.244 0.000 2.315 229 I HA -0.212 3.958 4.170 0.000 0.000 0.248 229 I C 0.973 176.886 176.117 -0.340 0.000 1.117 229 I CA 1.078 62.114 61.300 -0.441 0.000 1.404 229 I CB -0.619 37.077 38.000 -0.507 0.000 1.071 229 I HN 0.537 nan 8.210 nan 0.000 0.419 230 N N 0.782 119.327 118.700 -0.258 0.000 2.688 230 N HA -0.125 4.615 4.740 0.000 0.000 0.258 230 N C -2.211 173.190 175.510 -0.181 0.000 1.016 230 N CA 0.064 52.976 53.050 -0.230 0.000 0.747 230 N CB -0.615 37.725 38.487 -0.244 0.000 0.895 230 N HN 0.256 nan 8.380 nan 0.000 0.543 231 P HA 0.125 nan 4.420 nan 0.000 0.276 231 P C 0.266 177.493 177.300 -0.123 0.000 1.252 231 P CA -0.185 62.841 63.100 -0.124 0.000 0.802 231 P CB 1.123 32.757 31.700 -0.110 0.000 1.035 232 E N 0.358 120.485 120.200 -0.122 0.000 2.216 232 E HA 0.082 4.432 4.350 0.000 0.000 0.192 232 E C -0.277 176.148 176.600 -0.292 0.000 0.973 232 E CA 0.380 56.684 56.400 -0.160 0.000 0.851 232 E CB 0.376 30.009 29.700 -0.111 0.000 0.804 232 E HN 0.169 nan 8.360 nan 0.000 0.477 233 V N 0.234 119.971 119.914 -0.295 0.000 2.769 233 V HA 0.715 4.835 4.120 0.000 0.000 0.312 233 V C 0.026 175.998 176.094 -0.203 0.000 1.061 233 V CA -0.441 61.636 62.300 -0.372 0.000 0.931 233 V CB 1.821 33.357 31.823 -0.478 0.000 1.010 233 V HN 0.236 nan 8.190 nan 0.000 0.433 234 G N 3.005 111.702 108.800 -0.172 0.000 2.731 234 G HA2 0.766 4.726 3.960 0.000 0.000 0.298 234 G HA3 0.766 4.726 3.960 0.000 0.000 0.298 234 G C -1.581 173.274 174.900 -0.076 0.000 1.424 234 G CA -0.428 44.611 45.100 -0.102 0.000 1.029 234 G HN 0.572 nan 8.290 nan 0.000 0.518 235 I N 1.533 122.070 120.570 -0.054 0.000 2.478 235 I HA 0.541 4.711 4.170 0.000 0.000 0.287 235 I C 0.287 176.386 176.117 -0.030 0.000 1.042 235 I CA -0.953 60.325 61.300 -0.037 0.000 1.067 235 I CB 2.238 40.218 38.000 -0.033 0.000 1.233 235 I HN 0.608 nan 8.210 nan 0.000 0.431 236 A N 7.727 130.535 122.820 -0.020 0.000 2.290 236 A HA 0.764 5.085 4.320 0.000 0.000 0.310 236 A C -0.317 177.257 177.584 -0.018 0.000 1.202 236 A CA -0.471 51.560 52.037 -0.011 0.000 0.837 236 A CB 0.595 19.597 19.000 0.003 0.000 1.139 236 A HN 0.761 nan 8.150 nan 0.000 0.509 237 M N 3.244 122.829 119.600 -0.025 0.000 2.103 237 M HA 0.267 4.747 4.480 0.000 0.000 0.350 237 M C -0.911 175.363 176.300 -0.043 0.000 1.100 237 M CA -0.113 55.163 55.300 -0.040 0.000 1.042 237 M CB 0.579 33.145 32.600 -0.056 0.000 1.368 237 M HN 0.717 nan 8.290 nan 0.000 0.404 238 D N 1.431 121.809 120.400 -0.036 0.000 2.533 238 D HA 0.605 5.246 4.640 0.000 0.000 0.247 238 D C -0.927 175.336 176.300 -0.063 0.000 1.056 238 D CA -0.344 53.633 54.000 -0.038 0.000 1.054 238 D CB 2.931 43.733 40.800 0.004 0.000 1.400 238 D HN 0.350 nan 8.370 nan 0.000 0.533 239 V N -1.350 118.515 119.914 -0.082 0.000 2.997 239 V HA 0.800 4.920 4.120 0.000 0.000 0.311 239 V C 0.126 176.105 176.094 -0.192 0.000 1.066 239 V CA -0.169 62.058 62.300 -0.122 0.000 1.039 239 V CB 1.472 33.218 31.823 -0.128 0.000 1.081 239 V HN 0.546 nan 8.190 nan 0.000 0.467 240 T N 0.943 115.368 114.554 -0.215 0.000 2.865 240 T HA 0.656 5.007 4.350 0.000 0.000 0.294 240 T C -1.077 173.447 174.700 -0.294 0.000 1.119 240 T CA -0.489 61.444 62.100 -0.278 0.000 1.007 240 T CB 1.188 69.984 68.868 -0.121 0.000 1.225 240 T HN 0.508 nan 8.240 nan 0.000 0.515 241 F N 2.014 121.923 119.950 -0.069 0.000 2.484 241 F HA 0.575 5.102 4.527 0.000 0.000 0.360 241 F C 0.983 176.727 175.800 -0.093 0.000 1.101 241 F CA -0.427 57.521 58.000 -0.086 0.000 1.251 241 F CB 0.457 39.418 39.000 -0.066 0.000 1.132 241 F HN 0.596 nan 8.300 nan 0.000 0.570 242 A N 3.766 126.629 122.820 0.071 0.000 2.337 242 A HA 0.469 4.790 4.320 0.000 0.000 0.331 242 A C -0.176 177.384 177.584 -0.039 0.000 1.137 242 A CA -1.047 50.977 52.037 -0.021 0.000 0.807 242 A CB 0.772 19.714 19.000 -0.097 0.000 1.250 242 A HN 0.741 nan 8.150 nan 0.000 0.468 243 K N 0.869 121.245 120.400 -0.041 0.000 2.524 243 K HA 0.136 4.457 4.320 0.000 0.000 0.279 243 K C 0.108 176.658 176.600 -0.083 0.000 0.993 243 K CA 0.818 57.077 56.287 -0.048 0.000 1.030 243 K CB 0.107 32.586 32.500 -0.037 0.000 0.891 243 K HN 0.887 nan 8.250 nan 0.000 0.488 244 Q N 2.310 122.063 119.800 -0.079 0.000 2.737 244 Q HA 0.457 4.798 4.340 0.000 0.000 0.307 244 Q C -2.901 173.060 176.000 -0.065 0.000 0.905 244 Q CA -2.087 53.661 55.803 -0.091 0.000 0.753 244 Q CB 1.134 29.772 28.738 -0.166 0.000 1.463 244 Q HN 0.287 nan 8.270 nan 0.000 0.455 245 P HA 0.029 nan 4.420 nan 0.000 0.265 245 P C -1.020 176.142 177.300 -0.231 0.000 1.193 245 P CA 0.633 63.578 63.100 -0.258 0.000 0.765 245 P CB 0.088 31.564 31.700 -0.374 0.000 0.823 246 H N 0.298 119.377 119.070 0.014 0.000 3.211 246 H HA -0.157 4.399 4.556 0.000 0.000 0.240 246 H C 0.744 176.062 175.328 -0.017 0.000 1.148 246 H CA 1.220 57.268 56.048 -0.000 0.000 1.160 246 H CB -2.161 27.603 29.762 0.004 0.000 1.232 246 H HN 0.595 nan 8.280 nan 0.000 0.321 247 D N 1.251 121.682 120.400 0.051 0.000 2.363 247 D HA -0.010 4.630 4.640 0.000 0.000 0.226 247 D C 0.768 177.064 176.300 -0.007 0.000 1.020 247 D CA 0.527 54.526 54.000 -0.003 0.000 0.892 247 D CB -0.068 40.709 40.800 -0.038 0.000 0.900 247 D HN 0.463 nan 8.370 nan 0.000 0.531 248 K N -0.743 119.668 120.400 0.019 0.000 3.016 248 K HA -0.166 4.154 4.320 0.000 0.000 0.262 248 K C 1.037 177.636 176.600 -0.003 0.000 1.043 248 K CA 0.297 56.591 56.287 0.010 0.000 0.761 248 K CB -2.059 30.442 32.500 0.002 0.000 1.230 248 K HN 0.442 nan 8.250 nan 0.000 0.485 249 G N 0.329 109.125 108.800 -0.006 0.000 2.212 249 G HA2 -0.382 3.578 3.960 0.000 0.000 0.267 249 G HA3 -0.382 3.578 3.960 0.000 0.000 0.267 249 G C 0.617 175.509 174.900 -0.013 0.000 1.002 249 G CA 1.189 46.284 45.100 -0.010 0.000 0.729 249 G HN 0.512 nan 8.290 nan 0.000 0.517 250 K N -0.789 119.598 120.400 -0.022 0.000 2.426 250 K HA 0.329 4.649 4.320 0.000 0.000 0.193 250 K C 0.860 177.444 176.600 -0.026 0.000 1.028 250 K CA 0.197 56.468 56.287 -0.026 0.000 1.047 250 K CB 0.405 32.882 32.500 -0.038 0.000 0.821 250 K HN 0.502 nan 8.250 nan 0.000 0.513 251 I N 1.078 121.633 120.570 -0.026 0.000 2.330 251 I HA 0.037 4.207 4.170 0.000 0.000 0.289 251 I C 1.139 177.257 176.117 0.001 0.000 1.001 251 I CA -0.438 60.857 61.300 -0.009 0.000 1.193 251 I CB 1.837 39.829 38.000 -0.014 0.000 1.345 251 I HN -0.209 nan 8.210 nan 0.000 0.461 252 V N 6.775 126.696 119.914 0.012 0.000 2.346 252 V HA -0.009 4.111 4.120 0.000 0.000 0.244 252 V C -1.619 174.478 176.094 0.005 0.000 1.037 252 V CA 0.877 63.181 62.300 0.008 0.000 1.029 252 V CB -1.281 30.549 31.823 0.011 0.000 0.663 252 V HN 0.606 nan 8.190 nan 0.000 0.454 253 P HA 0.128 nan 4.420 nan 0.000 0.267 253 P C -0.476 176.817 177.300 -0.012 0.000 1.200 253 P CA 0.629 63.729 63.100 0.000 0.000 0.772 253 P CB 0.355 32.057 31.700 0.005 0.000 0.855 254 E N 1.080 121.268 120.200 -0.021 0.000 2.314 254 E HA 0.343 4.693 4.350 0.000 0.000 0.272 254 E C -0.563 176.016 176.600 -0.036 0.000 0.884 254 E CA -0.862 55.520 56.400 -0.030 0.000 0.753 254 E CB 1.465 31.151 29.700 -0.024 0.000 1.213 254 E HN 0.293 nan 8.360 nan 0.000 0.432 255 L N 1.484 122.679 121.223 -0.047 0.000 2.485 255 L HA 0.149 4.489 4.340 0.000 0.000 0.275 255 L C 1.428 178.280 176.870 -0.030 0.000 1.207 255 L CA 0.998 55.810 54.840 -0.046 0.000 0.855 255 L CB 0.015 42.039 42.059 -0.059 0.000 1.114 255 L HN 1.061 nan 8.230 nan 0.000 0.485 256 G N 1.985 110.770 108.800 -0.025 0.000 2.205 256 G HA2 -0.306 3.655 3.960 0.000 0.000 0.261 256 G HA3 -0.306 3.655 3.960 0.000 0.000 0.261 256 G C 0.858 175.739 174.900 -0.032 0.000 0.980 256 G CA 0.337 45.418 45.100 -0.032 0.000 0.632 256 G HN 0.689 nan 8.290 nan 0.000 0.533 257 K N 0.602 120.987 120.400 -0.025 0.000 2.372 257 K HA 0.471 4.791 4.320 0.000 0.000 0.200 257 K C 1.192 177.781 176.600 -0.019 0.000 1.022 257 K CA 0.499 56.773 56.287 -0.021 0.000 1.125 257 K CB 0.517 33.006 32.500 -0.018 0.000 0.855 257 K HN 1.426 nan 8.250 nan 0.000 0.524 258 G N 2.517 111.306 108.800 -0.019 0.000 2.603 258 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 258 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 258 G C -3.056 171.832 174.900 -0.020 0.000 1.286 258 G CA -1.218 43.872 45.100 -0.017 0.000 0.871 258 G HN -0.116 nan 8.290 nan 0.000 0.568 259 P HA 0.424 nan 4.420 nan 0.000 0.270 259 P C -0.098 177.187 177.300 -0.025 0.000 1.223 259 P CA -0.073 63.011 63.100 -0.027 0.000 0.785 259 P CB 1.062 32.741 31.700 -0.034 0.000 0.923 260 V N 3.067 122.965 119.914 -0.026 0.000 2.628 260 V HA 0.460 4.581 4.120 0.000 0.000 0.306 260 V C 0.477 176.561 176.094 -0.017 0.000 1.045 260 V CA -0.466 61.822 62.300 -0.019 0.000 0.905 260 V CB 1.494 33.306 31.823 -0.019 0.000 0.997 260 V HN 0.511 nan 8.190 nan 0.000 0.436 261 M N 3.307 122.901 119.600 -0.009 0.000 2.151 261 M HA 0.411 4.891 4.480 0.000 0.000 0.290 261 M C -1.175 175.128 176.300 0.006 0.000 0.965 261 M CA -0.645 54.653 55.300 -0.002 0.000 0.930 261 M CB 1.890 34.491 32.600 0.001 0.000 1.560 261 M HN 0.623 nan 8.290 nan 0.000 0.438 262 D N 2.211 122.616 120.400 0.008 0.000 2.369 262 D HA 0.401 5.041 4.640 0.000 0.000 0.241 262 D C -0.195 176.116 176.300 0.019 0.000 1.271 262 D CA 0.089 54.097 54.000 0.014 0.000 0.942 262 D CB 1.048 41.856 40.800 0.014 0.000 1.129 262 D HN 0.413 nan 8.370 nan 0.000 0.476 263 V N -3.657 116.269 119.914 0.021 0.000 2.888 263 V HA 0.941 5.061 4.120 0.000 0.000 0.309 263 V C -0.046 176.062 176.094 0.023 0.000 1.114 263 V CA -0.108 62.206 62.300 0.023 0.000 0.940 263 V CB 1.483 33.319 31.823 0.022 0.000 1.021 263 V HN 0.866 nan 8.190 nan 0.000 0.426 264 G N 3.528 112.342 108.800 0.023 0.000 2.362 264 G HA2 0.339 4.299 3.960 0.000 0.000 0.288 264 G HA3 0.339 4.299 3.960 0.000 0.000 0.288 264 G C -2.837 172.075 174.900 0.021 0.000 1.305 264 G CA 0.168 45.281 45.100 0.022 0.000 0.910 264 G HN 0.562 nan 8.290 nan 0.000 0.518 265 P HA -0.095 nan 4.420 nan 0.000 0.216 265 P C 1.500 178.810 177.300 0.016 0.000 1.150 265 P CA 1.415 64.526 63.100 0.018 0.000 0.843 265 P CB 0.175 31.885 31.700 0.016 0.000 0.787 266 N N -0.585 118.124 118.700 0.016 0.000 2.515 266 N HA -0.035 4.705 4.740 0.000 0.000 0.185 266 N C -0.120 175.396 175.510 0.011 0.000 1.109 266 N CA 0.491 53.547 53.050 0.012 0.000 0.903 266 N CB -0.074 38.420 38.487 0.012 0.000 0.969 266 N HN 0.025 nan 8.380 nan 0.000 0.450 267 I N 1.613 122.193 120.570 0.018 0.000 2.339 267 I HA 0.158 4.328 4.170 0.000 0.000 0.290 267 I C 0.218 176.355 176.117 0.032 0.000 0.994 267 I CA -0.982 60.332 61.300 0.023 0.000 1.191 267 I CB 0.633 38.650 38.000 0.028 0.000 1.343 267 I HN -0.084 nan 8.210 nan 0.000 0.458 268 N N 8.531 127.253 118.700 0.036 0.000 2.468 268 N HA 0.132 4.872 4.740 0.000 0.000 0.265 268 N C -1.788 173.771 175.510 0.082 0.000 1.199 268 N CA -0.819 52.267 53.050 0.059 0.000 0.928 268 N CB 1.127 39.653 38.487 0.065 0.000 1.059 268 N HN 0.280 nan 8.380 nan 0.000 0.467 269 P HA -0.199 nan 4.420 nan 0.000 0.214 269 P C 0.814 178.173 177.300 0.098 0.000 1.163 269 P CA 1.561 64.705 63.100 0.074 0.000 0.883 269 P CB 0.234 31.967 31.700 0.056 0.000 0.788 270 K N -0.432 120.037 120.400 0.115 0.000 1.991 270 K HA -0.146 4.175 4.320 0.000 0.000 0.212 270 K C 2.079 178.803 176.600 0.205 0.000 1.049 270 K CA 1.150 57.511 56.287 0.124 0.000 0.932 270 K CB -1.745 30.804 32.500 0.082 0.000 0.717 270 K HN 0.101 nan 8.250 nan 0.000 0.441 271 L N 1.650 123.045 121.223 0.287 0.000 2.081 271 L HA -0.192 4.148 4.340 0.000 0.000 0.212 271 L C 2.496 179.533 176.870 0.278 0.000 1.080 271 L CA 1.768 56.794 54.840 0.309 0.000 0.754 271 L CB -0.415 41.763 42.059 0.198 0.000 0.893 271 L HN 0.089 nan 8.230 nan 0.000 0.433 272 R N -0.285 120.323 120.500 0.180 0.000 2.115 272 R HA 0.053 4.393 4.340 0.000 0.000 0.226 272 R C 2.089 178.463 176.300 0.123 0.000 1.100 272 R CA 1.368 57.546 56.100 0.130 0.000 0.980 272 R CB -0.647 29.703 30.300 0.082 0.000 0.875 272 R HN 0.450 nan 8.270 nan 0.000 0.445 273 A N -0.283 122.619 122.820 0.136 0.000 1.929 273 A HA -0.082 4.238 4.320 0.000 0.000 0.216 273 A C 2.048 179.710 177.584 0.129 0.000 1.176 273 A CA 1.175 53.276 52.037 0.107 0.000 0.628 273 A CB -0.774 18.284 19.000 0.096 0.000 0.816 273 A HN 0.515 nan 8.150 nan 0.000 0.444 274 F N 1.032 121.008 119.950 0.042 0.000 2.186 274 F HA 0.040 4.568 4.527 0.000 0.000 0.299 274 F C 2.351 178.175 175.800 0.041 0.000 1.090 274 F CA 1.169 59.195 58.000 0.044 0.000 1.307 274 F CB -0.310 38.730 39.000 0.066 0.000 1.019 274 F HN 0.222 nan 8.300 nan 0.000 0.489 275 A N -0.084 122.735 122.820 -0.003 0.000 1.933 275 A HA -0.218 4.102 4.320 0.000 0.000 0.218 275 A C 2.144 179.621 177.584 -0.178 0.000 1.175 275 A CA 1.855 53.802 52.037 -0.150 0.000 0.628 275 A CB -1.158 17.864 19.000 0.036 0.000 0.814 275 A HN 0.519 nan 8.150 nan 0.000 0.444 276 D N -0.228 120.121 120.400 -0.085 0.000 2.097 276 D HA -0.162 4.478 4.640 0.000 0.000 0.195 276 D C 1.904 178.152 176.300 -0.087 0.000 0.989 276 D CA 1.602 55.566 54.000 -0.060 0.000 0.827 276 D CB -0.124 40.667 40.800 -0.015 0.000 0.966 276 D HN 0.663 nan 8.370 nan 0.000 0.456 277 E N 0.022 120.150 120.200 -0.121 0.000 2.051 277 E HA -0.131 4.220 4.350 0.000 0.000 0.192 277 E C 2.411 178.933 176.600 -0.131 0.000 0.991 277 E CA 0.795 57.130 56.400 -0.108 0.000 0.799 277 E CB 0.007 29.648 29.700 -0.099 0.000 0.748 277 E HN 0.142 nan 8.360 nan 0.000 0.449 278 V N 1.816 121.558 119.914 -0.285 0.000 2.332 278 V HA -0.325 3.795 4.120 0.000 0.000 0.248 278 V C 2.431 178.506 176.094 -0.031 0.000 1.055 278 V CA 1.935 64.117 62.300 -0.198 0.000 1.038 278 V CB -0.921 30.634 31.823 -0.446 0.000 0.651 278 V HN 0.340 nan 8.190 nan 0.000 0.450 279 A N -0.245 122.522 122.820 -0.088 0.000 1.865 279 A HA -0.296 4.024 4.320 0.000 0.000 0.217 279 A C 2.241 179.838 177.584 0.021 0.000 1.191 279 A CA 2.422 54.440 52.037 -0.032 0.000 0.623 279 A CB -0.557 18.415 19.000 -0.046 0.000 0.826 279 A HN 0.465 nan 8.150 nan 0.000 0.444 280 K N -0.029 120.371 120.400 0.001 0.000 2.009 280 K HA -0.153 4.167 4.320 0.000 0.000 0.210 280 K C 2.084 178.697 176.600 0.021 0.000 1.049 280 K CA 1.953 58.243 56.287 0.006 0.000 0.929 280 K CB -0.300 32.195 32.500 -0.009 0.000 0.714 280 K HN 0.567 nan 8.250 nan 0.000 0.440 281 K N -0.406 120.015 120.400 0.035 0.000 1.988 281 K HA -0.223 4.097 4.320 0.000 0.000 0.221 281 K C 1.636 178.210 176.600 -0.044 0.000 1.053 281 K CA 2.032 58.316 56.287 -0.006 0.000 0.959 281 K CB -0.377 32.138 32.500 0.026 0.000 0.728 281 K HN 0.147 nan 8.250 nan 0.000 0.447 282 Y N 1.463 121.734 120.300 -0.048 0.000 2.632 282 Y HA 0.042 4.592 4.550 0.000 0.000 0.301 282 Y C -0.123 175.760 175.900 -0.030 0.000 1.172 282 Y CA 0.819 58.898 58.100 -0.036 0.000 1.328 282 Y CB -0.302 38.135 38.460 -0.039 0.000 1.016 282 Y HN 0.276 nan 8.280 nan 0.000 0.529 283 E N -0.045 120.209 120.200 0.089 0.000 2.297 283 E HA -0.248 4.102 4.350 0.000 0.000 0.228 283 E C -0.607 176.023 176.600 0.049 0.000 1.213 283 E CA 0.298 56.725 56.400 0.045 0.000 0.712 283 E CB -1.900 27.813 29.700 0.020 0.000 1.202 283 E HN 0.465 nan 8.360 nan 0.000 0.376 284 I N 1.577 122.179 120.570 0.052 0.000 2.392 284 I HA 0.275 4.445 4.170 0.000 0.000 0.295 284 I C -1.638 174.482 176.117 0.005 0.000 0.985 284 I CA -2.327 58.988 61.300 0.025 0.000 1.221 284 I CB 1.054 39.059 38.000 0.008 0.000 1.366 284 I HN -0.139 nan 8.210 nan 0.000 0.467 285 P HA 0.173 nan 4.420 nan 0.000 0.276 285 P C -1.126 176.166 177.300 -0.013 0.000 1.243 285 P CA -0.257 62.839 63.100 -0.007 0.000 0.768 285 P CB 1.482 33.177 31.700 -0.008 0.000 0.856 286 L N 3.560 124.775 121.223 -0.013 0.000 2.410 286 L HA 0.369 4.709 4.340 0.000 0.000 0.270 286 L C -0.340 176.523 176.870 -0.012 0.000 0.983 286 L CA -0.430 54.401 54.840 -0.017 0.000 0.822 286 L CB 2.096 44.142 42.059 -0.021 0.000 1.285 286 L HN 0.330 nan 8.230 nan 0.000 0.409 287 Q N 3.026 122.819 119.800 -0.012 0.000 2.226 287 Q HA 0.679 5.019 4.340 0.000 0.000 0.256 287 Q C -1.246 174.752 176.000 -0.004 0.000 0.962 287 Q CA -1.039 54.760 55.803 -0.008 0.000 0.887 287 Q CB 2.725 31.457 28.738 -0.010 0.000 1.282 287 Q HN 0.470 nan 8.270 nan 0.000 0.449 288 V N 1.297 121.212 119.914 0.000 0.000 2.435 288 V HA 0.293 4.413 4.120 0.000 0.000 0.290 288 V C -0.502 175.597 176.094 0.009 0.000 1.030 288 V CA -0.534 61.769 62.300 0.005 0.000 0.881 288 V CB 1.574 33.402 31.823 0.007 0.000 0.983 288 V HN 0.745 nan 8.190 nan 0.000 0.445 289 E N 6.834 127.041 120.200 0.012 0.000 2.185 289 E HA 0.404 4.754 4.350 0.000 0.000 0.261 289 E C -2.660 173.954 176.600 0.023 0.000 0.879 289 E CA -2.267 54.145 56.400 0.019 0.000 0.756 289 E CB 2.359 32.072 29.700 0.022 0.000 1.152 289 E HN 0.447 nan 8.360 nan 0.000 0.416 290 P HA 0.038 nan 4.420 nan 0.000 0.268 290 P C -0.888 176.430 177.300 0.030 0.000 1.282 290 P CA -0.137 62.977 63.100 0.024 0.000 0.880 290 P CB 0.571 32.283 31.700 0.020 0.000 0.971 291 S N 6.324 122.041 115.700 0.029 0.000 2.475 291 S HA 0.261 4.731 4.470 0.000 0.000 0.249 291 S C -1.210 173.407 174.600 0.028 0.000 1.298 291 S CA -1.084 57.136 58.200 0.033 0.000 1.125 291 S CB 0.860 64.080 63.200 0.032 0.000 1.054 291 S HN 0.439 nan 8.310 nan 0.000 0.484 292 P HA -0.024 nan 4.420 nan 0.000 0.242 292 P C -0.124 177.189 177.300 0.023 0.000 1.197 292 P CA 0.264 63.378 63.100 0.023 0.000 0.765 292 P CB 0.065 31.778 31.700 0.021 0.000 0.936 293 R N -0.655 119.861 120.500 0.026 0.000 2.707 293 R HA 0.532 4.872 4.340 0.000 0.000 0.272 293 R C -2.965 173.350 176.300 0.026 0.000 1.011 293 R CA -2.465 53.650 56.100 0.025 0.000 0.893 293 R CB -0.178 30.139 30.300 0.028 0.000 1.233 293 R HN -0.269 nan 8.270 nan 0.000 0.464 294 P HA -0.104 nan 4.420 nan 0.000 0.253 294 P C 0.172 177.486 177.300 0.023 0.000 1.170 294 P CA 0.506 63.617 63.100 0.020 0.000 0.806 294 P CB 0.125 31.835 31.700 0.016 0.000 0.775 295 T N 0.492 115.059 114.554 0.022 0.000 2.898 295 T HA 0.036 4.386 4.350 0.000 0.000 0.331 295 T C 1.176 175.890 174.700 0.024 0.000 1.085 295 T CA 0.166 62.280 62.100 0.024 0.000 1.129 295 T CB 0.023 68.901 68.868 0.016 0.000 1.054 295 T HN 0.472 nan 8.240 nan 0.000 0.540 296 G N 2.014 110.830 108.800 0.028 0.000 4.198 296 G HA2 0.500 4.460 3.960 0.000 0.000 0.282 296 G HA3 0.500 4.460 3.960 0.000 0.000 0.282 296 G C 0.257 175.171 174.900 0.023 0.000 1.262 296 G CA -0.121 44.996 45.100 0.029 0.000 1.473 296 G HN 1.237 nan 8.290 nan 0.000 0.624 297 T N -3.706 110.861 114.554 0.021 0.000 2.812 297 T HA 0.319 4.669 4.350 0.000 0.000 0.294 297 T C 0.241 174.956 174.700 0.025 0.000 1.159 297 T CA -0.592 61.527 62.100 0.033 0.000 1.008 297 T CB 1.893 70.780 68.868 0.031 0.000 1.289 297 T HN -0.133 nan 8.240 nan 0.000 0.514 298 D N 0.430 120.853 120.400 0.039 0.000 2.311 298 D HA -0.039 4.601 4.640 0.000 0.000 0.212 298 D C 2.165 178.471 176.300 0.009 0.000 0.972 298 D CA 1.466 55.480 54.000 0.024 0.000 0.887 298 D CB -0.485 40.338 40.800 0.038 0.000 0.915 298 D HN 0.738 nan 8.370 nan 0.000 0.497 299 A N 0.943 123.767 122.820 0.008 0.000 2.019 299 A HA -0.214 4.106 4.320 0.000 0.000 0.219 299 A C 2.040 179.622 177.584 -0.004 0.000 1.164 299 A CA 1.218 53.253 52.037 -0.003 0.000 0.644 299 A CB -0.476 18.523 19.000 -0.003 0.000 0.805 299 A HN 0.183 nan 8.150 nan 0.000 0.449 300 N N 0.834 119.535 118.700 0.003 0.000 2.025 300 N HA -0.173 4.567 4.740 0.000 0.000 0.194 300 N C 1.866 177.376 175.510 0.001 0.000 1.044 300 N CA 2.793 55.845 53.050 0.004 0.000 0.851 300 N CB -0.357 38.135 38.487 0.008 0.000 1.036 300 N HN 0.475 nan 8.380 nan 0.000 0.422 301 V N -1.184 118.730 119.914 0.001 0.000 2.809 301 V HA -0.046 4.074 4.120 0.000 0.000 0.256 301 V C 2.489 178.582 176.094 -0.001 0.000 1.080 301 V CA 0.991 63.292 62.300 0.001 0.000 1.102 301 V CB -0.588 31.235 31.823 0.001 0.000 0.705 301 V HN 0.167 nan 8.190 nan 0.000 0.475 302 M N 0.051 119.645 119.600 -0.009 0.000 2.099 302 M HA -0.166 4.315 4.480 0.000 0.000 0.262 302 M C 2.510 178.792 176.300 -0.029 0.000 1.067 302 M CA 2.410 57.697 55.300 -0.022 0.000 1.124 302 M CB -0.463 32.118 32.600 -0.030 0.000 1.353 302 M HN 0.469 nan 8.290 nan 0.000 0.410 303 Q N 1.336 121.121 119.800 -0.025 0.000 2.112 303 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 303 Q C 1.509 177.497 176.000 -0.021 0.000 0.987 303 Q CA 1.624 57.411 55.803 -0.027 0.000 0.858 303 Q CB -0.276 28.452 28.738 -0.017 0.000 0.905 303 Q HN 0.748 nan 8.270 nan 0.000 0.420 304 I N -1.145 119.419 120.570 -0.010 0.000 3.806 304 I HA 0.231 4.401 4.170 0.000 0.000 0.321 304 I C -0.091 176.027 176.117 0.002 0.000 1.315 304 I CA -0.496 60.802 61.300 -0.003 0.000 1.148 304 I CB -0.428 37.574 38.000 0.004 0.000 1.028 304 I HN -0.009 nan 8.210 nan 0.000 0.415 305 N N 2.655 121.350 118.700 -0.007 0.000 2.422 305 N HA 0.207 4.947 4.740 0.000 0.000 0.264 305 N C 0.320 175.808 175.510 -0.037 0.000 1.063 305 N CA -0.126 52.923 53.050 -0.001 0.000 0.959 305 N CB 0.612 39.089 38.487 -0.017 0.000 1.087 305 N HN 0.266 nan 8.380 nan 0.000 0.483 306 R N 2.516 123.002 120.500 -0.024 0.000 3.964 306 R HA -0.256 4.084 4.340 0.000 0.000 0.391 306 R C 0.261 176.533 176.300 -0.046 0.000 0.241 306 R CA 1.553 57.606 56.100 -0.078 0.000 1.259 306 R CB -1.426 28.767 30.300 -0.178 0.000 1.039 306 R HN 0.816 nan 8.270 nan 0.000 0.544 307 E N 2.219 122.382 120.200 -0.061 0.000 2.526 307 E HA 0.255 4.605 4.350 0.000 0.000 0.198 307 E C 0.774 177.355 176.600 -0.033 0.000 1.091 307 E CA 0.556 56.932 56.400 -0.039 0.000 0.880 307 E CB -0.094 29.581 29.700 -0.041 0.000 0.873 307 E HN 0.710 nan 8.360 nan 0.000 0.527 308 G N 0.012 108.788 108.800 -0.040 0.000 2.770 308 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 308 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 308 G C -0.890 173.976 174.900 -0.056 0.000 1.180 308 G CA -0.900 44.178 45.100 -0.036 0.000 0.767 308 G HN 0.054 nan 8.290 nan 0.000 0.646 309 V N 1.395 121.270 119.914 -0.065 0.000 2.789 309 V HA 0.830 4.950 4.120 0.000 0.000 0.311 309 V C 0.812 176.838 176.094 -0.112 0.000 1.073 309 V CA -0.297 61.942 62.300 -0.102 0.000 0.921 309 V CB 1.972 33.734 31.823 -0.102 0.000 1.009 309 V HN 2.192 nan 8.190 nan 0.000 0.426 310 A N 3.045 125.751 122.820 -0.191 0.000 2.395 310 A HA 0.621 4.942 4.320 0.000 0.000 0.286 310 A C 0.492 177.970 177.584 -0.177 0.000 1.193 310 A CA 0.174 52.093 52.037 -0.196 0.000 0.852 310 A CB -0.235 18.512 19.000 -0.421 0.000 1.118 310 A HN 1.034 nan 8.150 nan 0.000 0.524 311 T N -0.429 114.072 114.554 -0.088 0.000 2.932 311 T HA 0.866 5.217 4.350 0.000 0.000 0.289 311 T C -0.310 174.374 174.700 -0.026 0.000 1.039 311 T CA -0.110 61.952 62.100 -0.064 0.000 1.024 311 T CB 1.899 70.740 68.868 -0.045 0.000 1.090 311 T HN 1.733 nan 8.240 nan 0.000 0.496 312 A N 1.001 123.810 122.820 -0.018 0.000 2.594 312 A HA 0.795 5.115 4.320 0.000 0.000 0.291 312 A C -1.328 176.255 177.584 -0.002 0.000 1.105 312 A CA -0.849 51.191 52.037 0.005 0.000 0.694 312 A CB 1.763 20.779 19.000 0.027 0.000 1.291 312 A HN 0.950 nan 8.150 nan 0.000 0.410 313 V N 1.062 120.978 119.914 0.003 0.000 2.531 313 V HA 0.526 4.646 4.120 0.000 0.000 0.301 313 V C -1.192 174.896 176.094 -0.009 0.000 1.034 313 V CA -0.397 61.900 62.300 -0.005 0.000 0.865 313 V CB 1.367 33.188 31.823 -0.003 0.000 0.995 313 V HN 0.793 nan 8.190 nan 0.000 0.424 314 L N 5.324 126.536 121.223 -0.018 0.000 2.294 314 L HA 0.757 5.097 4.340 0.000 0.000 0.283 314 L C -0.046 176.803 176.870 -0.034 0.000 1.015 314 L CA 0.681 55.505 54.840 -0.026 0.000 0.831 314 L CB 1.436 43.475 42.059 -0.033 0.000 1.217 314 L HN 0.672 nan 8.230 nan 0.000 0.420 315 S N 4.772 120.451 115.700 -0.035 0.000 2.638 315 S HA 0.703 5.173 4.470 0.000 0.000 0.302 315 S C -0.557 174.016 174.600 -0.045 0.000 1.096 315 S CA -0.543 57.630 58.200 -0.045 0.000 0.953 315 S CB 1.763 64.931 63.200 -0.053 0.000 1.107 315 S HN 0.498 nan 8.310 nan 0.000 0.503 316 I N 3.557 124.096 120.570 -0.052 0.000 2.362 316 I HA 0.357 4.527 4.170 0.000 0.000 0.289 316 I C -2.289 173.786 176.117 -0.069 0.000 0.994 316 I CA -2.340 58.933 61.300 -0.046 0.000 1.158 316 I CB 2.093 40.075 38.000 -0.030 0.000 1.315 316 I HN 0.335 nan 8.210 nan 0.000 0.451 317 P HA 0.352 nan 4.420 nan 0.000 0.279 317 P C -1.031 176.203 177.300 -0.111 0.000 1.239 317 P CA -0.076 62.975 63.100 -0.081 0.000 0.789 317 P CB 1.225 32.891 31.700 -0.056 0.000 0.933 318 I N -0.819 119.669 120.570 -0.137 0.000 3.095 318 I HA 0.639 4.809 4.170 0.000 0.000 0.310 318 I C -0.720 175.272 176.117 -0.207 0.000 1.196 318 I CA -1.748 59.444 61.300 -0.179 0.000 0.985 318 I CB 2.800 40.694 38.000 -0.177 0.000 1.250 318 I HN 0.115 nan 8.210 nan 0.000 0.446 319 R N 2.314 122.612 120.500 -0.337 0.000 2.598 319 R HA 0.494 4.834 4.340 0.000 0.000 0.279 319 R C -1.395 174.582 176.300 -0.539 0.000 0.984 319 R CA -0.768 54.943 56.100 -0.649 0.000 0.999 319 R CB 0.794 30.355 30.300 -1.230 0.000 1.114 319 R HN 0.766 nan 8.270 nan 0.000 0.493 320 Y N -1.323 118.997 120.300 0.034 0.000 3.125 320 Y HA -0.270 4.280 4.550 0.000 0.000 0.200 320 Y C 0.220 176.142 175.900 0.038 0.000 1.373 320 Y CA -0.086 58.032 58.100 0.030 0.000 1.180 320 Y CB -2.173 36.275 38.460 -0.020 0.000 1.381 320 Y HN 0.644 nan 8.280 nan 0.000 0.501 321 M N 1.008 120.695 119.600 0.145 0.000 2.252 321 M HA 0.069 4.549 4.480 0.000 0.000 0.329 321 M C 1.208 177.595 176.300 0.145 0.000 1.101 321 M CA 0.904 56.225 55.300 0.036 0.000 1.117 321 M CB 0.093 32.606 32.600 -0.145 0.000 1.563 321 M HN 0.598 nan 8.290 nan 0.000 0.445 322 H N 0.472 119.623 119.070 0.135 0.000 2.826 322 H HA -0.148 4.408 4.556 0.000 0.000 0.306 322 H C -0.701 174.707 175.328 0.134 0.000 1.235 322 H CA 0.247 56.400 56.048 0.175 0.000 1.150 322 H CB -1.563 28.315 29.762 0.193 0.000 1.409 322 H HN 0.755 nan 8.280 nan 0.000 0.420 323 S N -1.273 114.506 115.700 0.132 0.000 2.705 323 S HA 0.395 4.865 4.470 0.000 0.000 0.280 323 S C 0.577 174.993 174.600 -0.306 0.000 1.174 323 S CA -1.000 57.123 58.200 -0.129 0.000 0.823 323 S CB 2.099 65.266 63.200 -0.054 0.000 1.162 323 S HN 0.142 nan 8.310 nan 0.000 0.487 324 Q N 0.173 119.681 119.800 -0.487 0.000 2.451 324 Q HA 0.193 4.533 4.340 0.000 0.000 0.206 324 Q C 1.101 176.988 176.000 -0.188 0.000 0.947 324 Q CA 0.791 56.347 55.803 -0.412 0.000 0.937 324 Q CB 0.101 28.568 28.738 -0.452 0.000 1.025 324 Q HN 0.747 nan 8.270 nan 0.000 0.511 325 V N -2.903 116.929 119.914 -0.137 0.000 2.940 325 V HA 0.271 4.391 4.120 0.000 0.000 0.366 325 V C -0.250 175.878 176.094 0.056 0.000 1.353 325 V CA -0.676 61.582 62.300 -0.071 0.000 1.232 325 V CB -0.179 31.560 31.823 -0.140 0.000 1.278 325 V HN 0.042 nan 8.190 nan 0.000 0.546 326 E N 1.628 121.849 120.200 0.035 0.000 2.480 326 E HA 0.267 4.617 4.350 0.000 0.000 0.258 326 E C -0.649 175.918 176.600 -0.055 0.000 0.984 326 E CA 0.251 56.676 56.400 0.041 0.000 0.930 326 E CB 1.490 31.191 29.700 0.002 0.000 0.936 326 E HN 0.584 nan 8.360 nan 0.000 0.466 327 L N 2.337 123.510 121.223 -0.083 0.000 2.346 327 L HA 0.688 5.028 4.340 0.000 0.000 0.276 327 L C -0.893 175.774 176.870 -0.338 0.000 1.006 327 L CA -0.313 54.400 54.840 -0.212 0.000 0.817 327 L CB 1.268 43.303 42.059 -0.040 0.000 1.272 327 L HN 0.668 nan 8.230 nan 0.000 0.421 328 A N 3.062 125.545 122.820 -0.562 0.000 2.530 328 A HA 0.581 4.901 4.320 0.000 0.000 0.288 328 A C -1.833 175.563 177.584 -0.312 0.000 1.172 328 A CA -0.611 51.143 52.037 -0.473 0.000 0.733 328 A CB 1.673 20.345 19.000 -0.546 0.000 1.320 328 A HN 0.637 nan 8.150 nan 0.000 0.419 329 D N 0.105 120.468 120.400 -0.060 0.000 2.408 329 D HA 0.506 5.146 4.640 0.000 0.000 0.243 329 D C 0.979 177.438 176.300 0.265 0.000 1.075 329 D CA 0.246 54.330 54.000 0.139 0.000 0.832 329 D CB 2.006 42.845 40.800 0.065 0.000 1.162 329 D HN 0.544 nan 8.370 nan 0.000 0.515 330 A N 4.466 127.555 122.820 0.448 0.000 2.032 330 A HA -0.209 4.111 4.320 0.000 0.000 0.221 330 A C 1.981 179.680 177.584 0.192 0.000 1.165 330 A CA 1.313 53.538 52.037 0.314 0.000 0.645 330 A CB -0.094 19.136 19.000 0.382 0.000 0.807 330 A HN 0.611 nan 8.150 nan 0.000 0.453 331 R N -0.042 120.550 120.500 0.154 0.000 2.075 331 R HA -0.064 4.276 4.340 0.000 0.000 0.232 331 R C 1.516 177.840 176.300 0.039 0.000 1.126 331 R CA 1.509 57.643 56.100 0.057 0.000 0.963 331 R CB -0.264 30.003 30.300 -0.055 0.000 0.858 331 R HN 0.489 nan 8.270 nan 0.000 0.435 332 D N -0.160 120.264 120.400 0.039 0.000 2.144 332 D HA -0.109 4.531 4.640 0.000 0.000 0.200 332 D C 1.864 178.180 176.300 0.026 0.000 0.978 332 D CA 1.038 55.049 54.000 0.019 0.000 0.833 332 D CB -0.154 40.650 40.800 0.006 0.000 0.961 332 D HN 0.036 nan 8.370 nan 0.000 0.470 333 V N 1.199 121.150 119.914 0.061 0.000 2.307 333 V HA -0.237 3.884 4.120 0.000 0.000 0.245 333 V C 2.191 178.300 176.094 0.026 0.000 1.045 333 V CA 1.862 64.200 62.300 0.063 0.000 1.024 333 V CB -0.532 31.362 31.823 0.119 0.000 0.651 333 V HN 0.076 nan 8.190 nan 0.000 0.449 334 D N 0.561 120.980 120.400 0.033 0.000 2.092 334 D HA -0.203 4.437 4.640 0.000 0.000 0.193 334 D C 2.000 178.297 176.300 -0.005 0.000 0.994 334 D CA 1.609 55.620 54.000 0.018 0.000 0.828 334 D CB -0.226 40.602 40.800 0.046 0.000 0.963 334 D HN 0.311 nan 8.370 nan 0.000 0.450 335 N N -0.657 118.043 118.700 -0.000 0.000 2.205 335 N HA -0.108 4.632 4.740 0.000 0.000 0.186 335 N C 1.699 177.186 175.510 -0.038 0.000 1.015 335 N CA 1.233 54.274 53.050 -0.015 0.000 0.862 335 N CB -0.403 38.078 38.487 -0.010 0.000 0.986 335 N HN 0.287 nan 8.380 nan 0.000 0.429 336 T N 1.603 116.134 114.554 -0.038 0.000 2.821 336 T HA 0.071 4.421 4.350 0.000 0.000 0.267 336 T C 2.101 176.751 174.700 -0.085 0.000 1.046 336 T CA 0.451 62.517 62.100 -0.057 0.000 1.139 336 T CB 0.013 68.854 68.868 -0.045 0.000 0.871 336 T HN 0.189 nan 8.240 nan 0.000 0.454 337 I N 0.727 121.242 120.570 -0.092 0.000 2.226 337 I HA -0.171 3.999 4.170 0.000 0.000 0.245 337 I C 2.507 178.556 176.117 -0.114 0.000 1.100 337 I CA 1.292 62.517 61.300 -0.125 0.000 1.374 337 I CB -0.300 37.616 38.000 -0.140 0.000 1.057 337 I HN 0.206 nan 8.210 nan 0.000 0.413 338 K N 0.365 120.712 120.400 -0.090 0.000 2.026 338 K HA -0.204 4.116 4.320 0.000 0.000 0.208 338 K C 2.106 178.605 176.600 -0.169 0.000 1.048 338 K CA 1.277 57.505 56.287 -0.098 0.000 0.929 338 K CB -0.318 32.152 32.500 -0.050 0.000 0.713 338 K HN 0.115 nan 8.250 nan 0.000 0.439 339 L N 1.200 122.334 121.223 -0.148 0.000 2.027 339 L HA -0.102 4.238 4.340 0.000 0.000 0.206 339 L C 2.222 178.989 176.870 -0.171 0.000 1.074 339 L CA 1.770 56.504 54.840 -0.176 0.000 0.745 339 L CB -0.823 41.166 42.059 -0.117 0.000 0.898 339 L HN 0.137 nan 8.230 nan 0.000 0.433 340 A N -0.401 122.337 122.820 -0.136 0.000 1.865 340 A HA -0.301 4.019 4.320 0.000 0.000 0.217 340 A C 2.461 179.960 177.584 -0.143 0.000 1.191 340 A CA 2.178 54.139 52.037 -0.126 0.000 0.623 340 A CB -0.704 18.219 19.000 -0.128 0.000 0.826 340 A HN 0.505 nan 8.150 nan 0.000 0.444 341 K N -0.359 119.948 120.400 -0.155 0.000 2.032 341 K HA -0.122 4.198 4.320 0.000 0.000 0.209 341 K C 2.160 178.664 176.600 -0.161 0.000 1.048 341 K CA 1.481 57.681 56.287 -0.144 0.000 0.927 341 K CB -0.407 32.022 32.500 -0.120 0.000 0.712 341 K HN 0.347 nan 8.250 nan 0.000 0.441 342 A N 1.396 124.050 122.820 -0.276 0.000 1.883 342 A HA -0.160 4.161 4.320 0.000 0.000 0.217 342 A C 2.182 179.617 177.584 -0.247 0.000 1.186 342 A CA 1.646 53.404 52.037 -0.465 0.000 0.624 342 A CB -0.766 17.640 19.000 -0.990 0.000 0.822 342 A HN 0.358 nan 8.150 nan 0.000 0.444 343 L N -0.727 120.398 121.223 -0.164 0.000 2.012 343 L HA -0.207 4.133 4.340 0.000 0.000 0.210 343 L C 2.581 179.525 176.870 0.123 0.000 1.073 343 L CA 1.274 56.131 54.840 0.028 0.000 0.748 343 L CB -0.586 41.510 42.059 0.062 0.000 0.891 343 L HN 0.382 nan 8.230 nan 0.000 0.431 344 L N -0.614 120.616 121.223 0.011 0.000 2.131 344 L HA -0.195 4.145 4.340 0.000 0.000 0.210 344 L C 2.335 179.237 176.870 0.053 0.000 1.092 344 L CA 1.246 56.081 54.840 -0.008 0.000 0.759 344 L CB -0.428 41.558 42.059 -0.122 0.000 0.903 344 L HN 0.321 nan 8.230 nan 0.000 0.435 345 E N -0.701 119.537 120.200 0.063 0.000 2.299 345 E HA -0.100 4.250 4.350 0.000 0.000 0.193 345 E C 1.813 178.508 176.600 0.159 0.000 0.998 345 E CA 0.271 56.745 56.400 0.124 0.000 0.851 345 E CB 0.224 29.982 29.700 0.096 0.000 0.795 345 E HN 0.374 nan 8.360 nan 0.000 0.492 346 E N 0.458 120.770 120.200 0.186 0.000 2.250 346 E HA 0.007 4.357 4.350 0.000 0.000 0.192 346 E C 0.560 177.384 176.600 0.373 0.000 0.986 346 E CA -0.080 56.488 56.400 0.281 0.000 0.849 346 E CB 0.078 29.935 29.700 0.261 0.000 0.797 346 E HN 0.107 nan 8.360 nan 0.000 0.482 347 L N 2.007 123.425 121.223 0.325 0.000 2.525 347 L HA -0.059 4.281 4.340 0.000 0.000 0.278 347 L C 0.004 176.912 176.870 0.064 0.000 1.218 347 L CA 1.141 56.041 54.840 0.100 0.000 0.878 347 L CB 0.157 42.242 42.059 0.042 0.000 1.127 347 L HN -0.137 nan 8.230 nan 0.000 0.492 348 K N 3.958 124.347 120.400 -0.019 0.000 2.548 348 K HA 0.478 4.798 4.320 0.000 0.000 0.282 348 K C -2.635 173.949 176.600 -0.025 0.000 1.006 348 K CA -1.849 54.444 56.287 0.011 0.000 0.892 348 K CB 1.313 33.831 32.500 0.030 0.000 1.499 348 K HN 0.245 nan 8.250 nan 0.000 0.433 349 P HA 0.013 nan 4.420 nan 0.000 0.264 349 P C -0.922 176.303 177.300 -0.125 0.000 1.183 349 P CA 0.598 63.685 63.100 -0.020 0.000 0.763 349 P CB 0.317 32.015 31.700 -0.002 0.000 0.807 350 M N -0.057 119.391 119.600 -0.254 0.000 2.732 350 M HA 0.447 4.927 4.480 0.000 0.000 0.272 350 M C -1.563 174.357 176.300 -0.634 0.000 1.203 350 M CA -1.041 53.986 55.300 -0.455 0.000 0.841 350 M CB 1.953 34.194 32.600 -0.599 0.000 1.685 350 M HN -0.019 nan 8.290 nan 0.000 0.492 351 D N 0.571 120.680 120.400 -0.485 0.000 2.347 351 D HA 0.465 5.105 4.640 0.000 0.000 0.235 351 D C -0.679 175.390 176.300 -0.385 0.000 1.149 351 D CA -0.273 53.534 54.000 -0.321 0.000 0.850 351 D CB 0.499 41.213 40.800 -0.143 0.000 1.061 351 D HN 0.513 nan 8.370 nan 0.000 0.487 352 F N 1.497 121.425 119.950 -0.036 0.000 2.765 352 F HA 0.127 4.653 4.527 -0.000 0.000 0.302 352 F C 1.657 177.446 175.800 -0.018 0.000 1.111 352 F CA -0.303 57.678 58.000 -0.031 0.000 1.359 352 F CB -0.147 38.827 39.000 -0.042 0.000 1.097 352 F HN 0.284 nan 8.300 nan 0.000 0.577 353 T N 4.430 119.055 114.554 0.118 0.000 2.871 353 T HA 0.057 4.407 4.350 0.000 0.000 0.296 353 T C -1.634 173.099 174.700 0.055 0.000 0.998 353 T CA -1.416 60.728 62.100 0.074 0.000 1.162 353 T CB 0.338 69.230 68.868 0.040 0.000 0.947 353 T HN -0.022 nan 8.240 nan 0.000 0.536 354 P HA 0.000 nan 4.420 nan 0.000 0.216 354 P CA 0.000 63.126 63.100 0.043 0.000 0.800 354 P CB 0.000 31.724 31.700 0.040 0.000 0.726