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_B 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 0.000 176.216 176.300 -0.140 0.000 2.045 11 D CA 0.000 54.018 54.000 0.030 0.000 0.868 11 D CB 0.000 40.870 40.800 0.116 0.000 0.688 12 W N 2.606 123.796 121.300 -0.183 0.000 2.341 12 W HA -0.070 4.597 4.660 0.011 0.000 0.283 12 W C 2.436 178.743 176.519 -0.353 0.000 1.215 12 W CA 0.994 58.149 57.345 -0.317 0.000 1.211 12 W CB 0.074 29.373 29.460 -0.267 0.000 1.131 12 W HN 0.340 nan 8.180 nan 0.000 0.552 13 K N 0.031 120.419 120.400 -0.019 0.000 2.076 13 K HA -0.127 4.199 4.320 0.010 0.000 0.204 13 K C 1.990 178.541 176.600 -0.081 0.000 1.051 13 K CA 1.041 57.286 56.287 -0.069 0.000 0.949 13 K CB -0.403 32.085 32.500 -0.020 0.000 0.726 13 K HN 0.067 nan 8.250 nan 0.000 0.443 14 L N 1.269 122.463 121.223 -0.048 0.000 2.109 14 L HA -0.027 4.319 4.340 0.010 0.000 0.207 14 L C 2.138 178.959 176.870 -0.080 0.000 1.086 14 L CA 1.465 56.307 54.840 0.003 0.000 0.760 14 L CB -0.384 41.748 42.059 0.122 0.000 0.910 14 L HN 0.283 nan 8.230 nan 0.000 0.437 15 M N -0.967 118.422 119.600 -0.351 0.000 2.059 15 M HA -0.272 4.214 4.480 0.010 0.000 0.259 15 M C 2.384 178.513 176.300 -0.284 0.000 1.072 15 M CA 2.159 57.066 55.300 -0.654 0.000 1.117 15 M CB -0.274 31.652 32.600 -1.123 0.000 1.320 15 M HN 0.451 nan 8.290 nan 0.000 0.408 16 Q N -0.034 119.583 119.800 -0.305 0.000 2.181 16 Q HA -0.273 4.073 4.340 0.010 0.000 0.205 16 Q C 1.782 177.736 176.000 -0.078 0.000 0.980 16 Q CA 2.067 57.715 55.803 -0.259 0.000 0.862 16 Q CB -0.130 28.279 28.738 -0.548 0.000 0.905 16 Q HN 0.700 nan 8.270 nan 0.000 0.429 17 E N -0.359 119.798 120.200 -0.071 0.000 2.152 17 E HA -0.152 4.204 4.350 0.010 0.000 0.192 17 E C 1.702 178.316 176.600 0.023 0.000 0.983 17 E CA 0.652 57.047 56.400 -0.009 0.000 0.818 17 E CB 0.135 29.831 29.700 -0.006 0.000 0.758 17 E HN 0.361 nan 8.360 nan 0.000 0.467 18 I N 1.188 121.774 120.570 0.026 0.000 2.406 18 I HA -0.169 4.007 4.170 0.010 0.000 0.249 18 I C 2.305 178.462 176.117 0.067 0.000 1.122 18 I CA 0.863 62.197 61.300 0.058 0.000 1.431 18 I CB -0.699 37.365 38.000 0.108 0.000 1.087 18 I HN 0.258 nan 8.210 nan 0.000 0.424 19 I N 0.659 121.282 120.570 0.088 0.000 2.202 19 I HA -0.230 3.946 4.170 0.010 0.000 0.242 19 I C 2.106 178.324 176.117 0.167 0.000 1.091 19 I CA 1.340 62.735 61.300 0.159 0.000 1.368 19 I CB -0.279 37.872 38.000 0.252 0.000 1.058 19 I HN 0.207 nan 8.210 nan 0.000 0.410 20 E N 1.096 121.384 120.200 0.148 0.000 2.442 20 E HA 0.135 4.491 4.350 0.010 0.000 0.195 20 E C 0.832 177.492 176.600 0.100 0.000 1.030 20 E CA -0.095 56.399 56.400 0.157 0.000 0.869 20 E CB 0.133 29.930 29.700 0.162 0.000 0.857 20 E HN 0.388 nan 8.360 nan 0.000 0.505 21 A N 3.692 126.544 122.820 0.055 0.000 2.548 21 A HA 0.069 4.396 4.320 0.010 0.000 0.247 21 A C -2.103 175.458 177.584 -0.038 0.000 1.067 21 A CA -1.014 51.034 52.037 0.018 0.000 0.757 21 A CB -0.233 18.769 19.000 0.004 0.000 0.996 21 A HN -0.037 nan 8.150 nan 0.000 0.504 22 P HA 0.342 nan 4.420 nan 0.000 0.269 22 P C 0.231 177.334 177.300 -0.329 0.000 1.215 22 P CA 0.618 63.577 63.100 -0.237 0.000 0.780 22 P CB 0.890 32.346 31.700 -0.407 0.000 0.898 23 G N 0.736 109.291 108.800 -0.408 0.000 2.315 23 G HA2 0.264 4.230 3.960 0.010 0.000 0.197 23 G HA3 0.264 4.230 3.960 0.010 0.000 0.197 23 G C -0.502 174.257 174.900 -0.235 0.000 2.750 23 G CA -0.327 44.586 45.100 -0.312 0.000 0.960 23 G HN 0.496 nan 8.290 nan 0.000 0.557 24 V N -0.641 119.154 119.914 -0.199 0.000 3.403 24 V HA 0.845 4.971 4.120 0.010 0.000 0.305 24 V C 1.108 177.198 176.094 -0.007 0.000 1.060 24 V CA -0.431 61.800 62.300 -0.115 0.000 1.053 24 V CB 1.155 32.918 31.823 -0.100 0.000 1.198 24 V HN 0.828 nan 8.190 nan 0.000 0.447 25 S N 1.055 116.763 115.700 0.014 0.000 2.546 25 S HA 0.426 4.903 4.470 0.010 0.000 0.290 25 S C 1.238 175.860 174.600 0.036 0.000 1.262 25 S CA 0.657 58.865 58.200 0.013 0.000 1.083 25 S CB -0.173 63.023 63.200 -0.006 0.000 0.859 25 S HN 2.161 nan 8.310 nan 0.000 0.495 26 G N 2.647 111.402 108.800 -0.075 0.000 2.199 26 G HA2 -0.283 3.683 3.960 0.010 0.000 0.254 26 G HA3 -0.283 3.683 3.960 0.010 0.000 0.254 26 G C 0.065 174.624 174.900 -0.569 0.000 0.982 26 G CA 0.069 45.010 45.100 -0.265 0.000 0.632 26 G HN 0.735 nan 8.290 nan 0.000 0.529 27 Y N 0.266 120.474 120.300 -0.153 0.000 2.696 27 Y HA 0.447 5.003 4.550 0.010 0.000 0.255 27 Y C 1.520 177.078 175.900 -0.570 0.000 1.103 27 Y CA 0.006 57.846 58.100 -0.432 0.000 1.126 27 Y CB 0.616 38.861 38.460 -0.359 0.000 1.197 27 Y HN 0.211 nan 8.280 nan 0.000 0.574 28 E N -0.389 119.667 120.200 -0.239 0.000 2.333 28 E HA -0.183 4.173 4.350 0.010 0.000 0.198 28 E C 1.788 178.284 176.600 -0.174 0.000 1.007 28 E CA 1.182 57.481 56.400 -0.167 0.000 0.845 28 E CB -0.303 29.362 29.700 -0.058 0.000 0.766 28 E HN 0.626 nan 8.360 nan 0.000 0.507 29 H N -0.312 118.721 119.070 -0.061 0.000 2.559 29 H HA 0.049 4.611 4.556 0.010 0.000 0.273 29 H C 1.472 176.767 175.328 -0.056 0.000 1.000 29 H CA 0.509 56.527 56.048 -0.050 0.000 1.195 29 H CB -0.271 29.463 29.762 -0.046 0.000 1.368 29 H HN 0.213 nan 8.280 nan 0.000 0.592 30 L N 0.143 121.140 121.223 -0.376 0.000 2.551 30 L HA 0.111 4.457 4.340 0.010 0.000 0.228 30 L C 1.798 178.552 176.870 -0.192 0.000 1.153 30 L CA 0.873 55.542 54.840 -0.284 0.000 0.851 30 L CB 0.196 41.945 42.059 -0.518 0.000 0.959 30 L HN 0.589 nan 8.230 nan 0.000 0.451 31 G N -0.883 107.831 108.800 -0.144 0.000 4.204 31 G HA2 -0.151 3.816 3.960 0.010 0.000 0.198 31 G HA3 -0.151 3.816 3.960 0.010 0.000 0.198 31 G C 0.710 175.579 174.900 -0.051 0.000 0.964 31 G CA 0.111 45.162 45.100 -0.082 0.000 0.914 31 G HN 0.006 nan 8.290 nan 0.000 0.317 32 I N 1.849 122.376 120.570 -0.071 0.000 2.315 32 I HA 0.184 4.361 4.170 0.010 0.000 0.248 32 I C 2.468 178.577 176.117 -0.014 0.000 1.117 32 I CA 1.927 63.205 61.300 -0.036 0.000 1.404 32 I CB -0.283 37.689 38.000 -0.047 0.000 1.071 32 I HN 0.259 nan 8.210 nan 0.000 0.419 33 R N 0.499 120.989 120.500 -0.016 0.000 2.097 33 R HA -0.228 4.118 4.340 0.010 0.000 0.236 33 R C 1.906 178.216 176.300 0.016 0.000 1.135 33 R CA 2.365 58.469 56.100 0.008 0.000 0.934 33 R CB -0.546 29.768 30.300 0.022 0.000 0.846 33 R HN 0.385 nan 8.270 nan 0.000 0.431 34 D N 0.277 120.686 120.400 0.015 0.000 2.182 34 D HA -0.159 4.487 4.640 0.010 0.000 0.201 34 D C 1.965 178.275 176.300 0.018 0.000 0.986 34 D CA 1.212 55.223 54.000 0.018 0.000 0.847 34 D CB -0.176 40.635 40.800 0.018 0.000 0.942 34 D HN 0.392 nan 8.370 nan 0.000 0.467 35 I N 0.395 120.975 120.570 0.017 0.000 2.202 35 I HA -0.210 3.966 4.170 0.010 0.000 0.242 35 I C 2.446 178.579 176.117 0.027 0.000 1.091 35 I CA 0.546 61.860 61.300 0.022 0.000 1.368 35 I CB -0.176 37.838 38.000 0.024 0.000 1.058 35 I HN -0.117 nan 8.210 nan 0.000 0.410 36 V N 0.586 120.516 119.914 0.027 0.000 2.287 36 V HA -0.255 3.871 4.120 0.010 0.000 0.248 36 V C 2.469 178.584 176.094 0.034 0.000 1.053 36 V CA 1.654 63.973 62.300 0.032 0.000 1.027 36 V CB -0.444 31.397 31.823 0.030 0.000 0.646 36 V HN 0.223 nan 8.190 nan 0.000 0.447 37 V N 0.352 120.283 119.914 0.028 0.000 2.255 37 V HA -0.310 3.816 4.120 0.010 0.000 0.247 37 V C 2.409 178.514 176.094 0.019 0.000 1.051 37 V CA 2.483 64.797 62.300 0.025 0.000 1.018 37 V CB -0.738 31.097 31.823 0.020 0.000 0.641 37 V HN 0.633 nan 8.190 nan 0.000 0.445 38 D N 0.162 120.573 120.400 0.018 0.000 2.106 38 D HA -0.160 4.487 4.640 0.010 0.000 0.191 38 D C 1.992 178.301 176.300 0.016 0.000 0.997 38 D CA 1.793 55.801 54.000 0.014 0.000 0.834 38 D CB -0.248 40.562 40.800 0.016 0.000 0.956 38 D HN 0.238 nan 8.370 nan 0.000 0.448 39 V N 0.511 120.440 119.914 0.025 0.000 2.515 39 V HA -0.167 3.960 4.120 0.010 0.000 0.250 39 V C 2.608 178.725 176.094 0.037 0.000 1.058 39 V CA 1.034 63.352 62.300 0.030 0.000 1.064 39 V CB -0.373 31.472 31.823 0.037 0.000 0.675 39 V HN 0.288 nan 8.190 nan 0.000 0.461 40 L N -0.782 120.467 121.223 0.044 0.000 2.179 40 L HA -0.055 4.291 4.340 0.010 0.000 0.208 40 L C 2.482 179.348 176.870 -0.005 0.000 1.096 40 L CA 1.111 55.991 54.840 0.066 0.000 0.779 40 L CB -0.467 41.649 42.059 0.095 0.000 0.922 40 L HN 0.233 nan 8.230 nan 0.000 0.443 41 K N 0.369 120.758 120.400 -0.019 0.000 2.209 41 K HA -0.175 4.151 4.320 0.010 0.000 0.204 41 K C 1.813 178.374 176.600 -0.065 0.000 1.048 41 K CA 1.120 57.374 56.287 -0.054 0.000 0.940 41 K CB 0.085 32.567 32.500 -0.030 0.000 0.729 41 K HN 0.355 nan 8.250 nan 0.000 0.451 42 E N -0.256 119.924 120.200 -0.033 0.000 2.268 42 E HA -0.142 4.214 4.350 0.010 0.000 0.195 42 E C 1.661 178.239 176.600 -0.037 0.000 0.995 42 E CA 1.409 57.793 56.400 -0.026 0.000 0.836 42 E CB 0.301 30.001 29.700 -0.001 0.000 0.763 42 E HN 0.275 nan 8.360 nan 0.000 0.491 43 V N -3.273 116.608 119.914 -0.054 0.000 3.371 43 V HA 0.390 4.516 4.120 0.010 0.000 0.246 43 V C 0.958 176.872 176.094 -0.299 0.000 1.303 43 V CA -0.017 62.251 62.300 -0.054 0.000 1.156 43 V CB -0.048 31.844 31.823 0.115 0.000 0.929 43 V HN 0.053 nan 8.190 nan 0.000 0.459 44 A N 1.322 123.795 122.820 -0.578 0.000 2.386 44 A HA 0.280 4.606 4.320 0.010 0.000 0.246 44 A C 1.042 178.266 177.584 -0.601 0.000 1.089 44 A CA 0.647 51.975 52.037 -1.181 0.000 0.790 44 A CB -0.086 18.319 19.000 -0.992 0.000 1.042 44 A HN 0.442 nan 8.150 nan 0.000 0.497 45 D N -0.027 120.026 120.400 -0.578 0.000 2.194 45 D HA 0.042 4.688 4.640 0.010 0.000 0.204 45 D C 0.087 176.239 176.300 -0.247 0.000 0.964 45 D CA 1.282 55.076 54.000 -0.344 0.000 0.846 45 D CB 0.341 40.922 40.800 -0.366 0.000 0.962 45 D HN 0.722 nan 8.370 nan 0.000 0.490 46 E N -0.722 119.336 120.200 -0.237 0.000 2.413 46 E HA 0.527 4.883 4.350 0.010 0.000 0.277 46 E C -1.357 175.195 176.600 -0.080 0.000 0.958 46 E CA -0.687 55.645 56.400 -0.112 0.000 0.779 46 E CB 3.382 33.059 29.700 -0.038 0.000 1.278 46 E HN -0.289 nan 8.360 nan 0.000 0.456 47 V N 1.700 121.595 119.914 -0.032 0.000 2.711 47 V HA 0.445 4.571 4.120 0.010 0.000 0.304 47 V C -0.837 175.270 176.094 0.021 0.000 1.097 47 V CA -0.764 61.536 62.300 0.001 0.000 0.906 47 V CB 1.856 33.670 31.823 -0.014 0.000 1.015 47 V HN 0.653 nan 8.190 nan 0.000 0.427 48 K N 3.408 123.834 120.400 0.045 0.000 2.444 48 K HA 0.896 5.222 4.320 0.010 0.000 0.252 48 K C -2.128 174.496 176.600 0.040 0.000 0.993 48 K CA -0.705 55.606 56.287 0.040 0.000 0.847 48 K CB 2.835 35.366 32.500 0.051 0.000 1.340 48 K HN 0.354 nan 8.250 nan 0.000 0.446 49 V N 3.515 123.446 119.914 0.028 0.000 2.407 49 V HA 0.149 4.275 4.120 0.010 0.000 0.291 49 V C -0.442 175.662 176.094 0.016 0.000 1.018 49 V CA -0.843 61.471 62.300 0.023 0.000 0.842 49 V CB 1.195 33.028 31.823 0.016 0.000 0.996 49 V HN 1.001 nan 8.190 nan 0.000 0.426 50 D N 4.124 124.534 120.400 0.017 0.000 2.398 50 D HA 0.037 4.684 4.640 0.010 0.000 0.247 50 D C 0.981 177.279 176.300 -0.004 0.000 1.227 50 D CA -0.593 53.413 54.000 0.010 0.000 0.980 50 D CB 1.178 41.986 40.800 0.014 0.000 1.106 50 D HN 0.344 nan 8.370 nan 0.000 0.493 51 K N -0.689 119.705 120.400 -0.010 0.000 2.442 51 K HA -0.002 4.324 4.320 0.010 0.000 0.198 51 K C 1.500 178.081 176.600 -0.032 0.000 1.044 51 K CA 0.857 57.130 56.287 -0.023 0.000 0.948 51 K CB -0.184 32.301 32.500 -0.025 0.000 0.762 51 K HN 0.443 nan 8.250 nan 0.000 0.472 52 L N -1.754 119.454 121.223 -0.025 0.000 2.640 52 L HA 0.244 4.590 4.340 0.010 0.000 0.230 52 L C 1.057 177.914 176.870 -0.022 0.000 1.123 52 L CA 0.411 55.233 54.840 -0.031 0.000 0.900 52 L CB 0.536 42.578 42.059 -0.029 0.000 1.146 52 L HN 0.502 nan 8.230 nan 0.000 0.484 53 G N -0.368 108.426 108.800 -0.010 0.000 2.179 53 G HA2 -0.229 3.738 3.960 0.010 0.000 0.220 53 G HA3 -0.229 3.738 3.960 0.010 0.000 0.220 53 G C 0.169 175.078 174.900 0.015 0.000 0.990 53 G CA -0.483 44.621 45.100 0.006 0.000 0.646 53 G HN 0.291 nan 8.290 nan 0.000 0.517 54 N N 0.262 118.971 118.700 0.014 0.000 2.454 54 N HA 0.330 5.076 4.740 0.010 0.000 0.254 54 N C 0.125 175.654 175.510 0.033 0.000 1.228 54 N CA 0.328 53.394 53.050 0.025 0.000 0.900 54 N CB 1.655 40.158 38.487 0.026 0.000 1.089 54 N HN 0.124 nan 8.380 nan 0.000 0.449 55 V N 3.796 123.734 119.914 0.041 0.000 2.350 55 V HA 0.369 4.495 4.120 0.010 0.000 0.276 55 V C 0.348 176.483 176.094 0.068 0.000 1.028 55 V CA -0.509 61.820 62.300 0.049 0.000 0.860 55 V CB 0.625 32.476 31.823 0.045 0.000 0.990 55 V HN 0.430 nan 8.190 nan 0.000 0.453 56 I N 4.885 125.504 120.570 0.082 0.000 2.390 56 I HA 0.624 4.800 4.170 0.010 0.000 0.283 56 I C 0.314 176.518 176.117 0.144 0.000 1.016 56 I CA -0.415 60.959 61.300 0.124 0.000 1.151 56 I CB 1.583 39.660 38.000 0.128 0.000 1.293 56 I HN 0.614 nan 8.210 nan 0.000 0.458 57 A N 5.830 128.755 122.820 0.175 0.000 2.260 57 A HA 0.415 4.741 4.320 0.010 0.000 0.314 57 A C -0.801 176.919 177.584 0.227 0.000 1.257 57 A CA -0.354 51.783 52.037 0.167 0.000 0.871 57 A CB 0.253 19.391 19.000 0.229 0.000 1.166 57 A HN 0.837 nan 8.150 nan 0.000 0.522 58 H N 2.153 121.166 119.070 -0.094 0.000 2.488 58 H HA 0.543 5.105 4.556 0.009 0.000 0.322 58 H C -1.612 173.552 175.328 -0.274 0.000 1.078 58 H CA -0.748 55.136 56.048 -0.274 0.000 1.260 58 H CB 0.588 30.118 29.762 -0.387 0.000 1.425 58 H HN 0.514 nan 8.280 nan 0.000 0.471 59 F N 4.823 124.731 119.950 -0.071 0.000 2.363 59 F HA 0.249 4.782 4.527 0.010 0.000 0.366 59 F C 0.212 175.946 175.800 -0.111 0.000 1.083 59 F CA -0.968 56.962 58.000 -0.117 0.000 1.176 59 F CB 0.594 39.542 39.000 -0.087 0.000 1.432 59 F HN 0.392 nan 8.300 nan 0.000 0.482 60 K N 1.507 121.664 120.400 -0.406 0.000 2.543 60 K HA 0.311 4.637 4.320 0.010 0.000 0.279 60 K C 0.687 177.361 176.600 0.123 0.000 1.001 60 K CA 0.461 56.584 56.287 -0.272 0.000 1.088 60 K CB 0.226 32.505 32.500 -0.368 0.000 0.863 60 K HN 0.782 nan 8.250 nan 0.000 0.488 61 G N 0.249 109.166 108.800 0.195 0.000 2.721 61 G HA2 0.237 4.203 3.960 0.010 0.000 0.296 61 G HA3 0.237 4.203 3.960 0.010 0.000 0.296 61 G C -0.013 174.970 174.900 0.140 0.000 1.383 61 G CA -0.420 44.796 45.100 0.194 0.000 0.788 61 G HN 0.451 nan 8.290 nan 0.000 0.500 62 S N -1.148 114.618 115.700 0.111 0.000 2.294 62 S HA 0.427 4.903 4.470 0.010 0.000 0.203 62 S C 1.039 175.696 174.600 0.094 0.000 1.022 62 S CA 1.664 59.914 58.200 0.083 0.000 0.955 62 S CB -0.393 62.841 63.200 0.057 0.000 0.943 62 S HN 1.979 nan 8.310 nan 0.000 0.472 63 S N 0.236 115.989 115.700 0.090 0.000 2.611 63 S HA 0.544 5.020 4.470 0.010 0.000 0.270 63 S C -3.311 171.336 174.600 0.078 0.000 1.131 63 S CA -1.240 57.010 58.200 0.084 0.000 0.826 63 S CB 1.376 64.615 63.200 0.065 0.000 1.095 63 S HN 0.387 nan 8.310 nan 0.000 0.461 64 P HA 0.273 nan 4.420 nan 0.000 0.276 64 P C -0.929 176.411 177.300 0.065 0.000 1.252 64 P CA -0.556 62.590 63.100 0.077 0.000 0.802 64 P CB 0.631 32.397 31.700 0.109 0.000 1.035 65 R N 2.091 122.622 120.500 0.052 0.000 2.267 65 R HA 0.438 4.784 4.340 0.010 0.000 0.319 65 R C -0.474 175.840 176.300 0.024 0.000 1.067 65 R CA -0.412 55.736 56.100 0.079 0.000 0.936 65 R CB -0.234 30.096 30.300 0.051 0.000 1.006 65 R HN 0.573 nan 8.270 nan 0.000 0.452 66 I N 5.479 126.089 120.570 0.066 0.000 2.509 66 I HA 0.304 4.480 4.170 0.010 0.000 0.293 66 I C -1.071 175.074 176.117 0.046 0.000 1.020 66 I CA -1.052 60.248 61.300 0.001 0.000 1.088 66 I CB 1.888 39.868 38.000 -0.033 0.000 1.267 66 I HN 0.742 nan 8.210 nan 0.000 0.430 67 M N 8.292 127.883 119.600 -0.016 0.000 2.268 67 M HA 0.557 5.043 4.480 0.010 0.000 0.344 67 M C -1.962 174.328 176.300 -0.017 0.000 1.106 67 M CA -0.551 54.750 55.300 0.002 0.000 1.010 67 M CB 1.497 34.062 32.600 -0.058 0.000 1.649 67 M HN 0.420 nan 8.290 nan 0.000 0.443 68 V N 4.284 124.195 119.914 -0.004 0.000 2.540 68 V HA 0.889 5.015 4.120 0.010 0.000 0.302 68 V C -0.506 175.583 176.094 -0.008 0.000 1.035 68 V CA -0.660 61.625 62.300 -0.026 0.000 0.873 68 V CB 1.437 33.224 31.823 -0.060 0.000 0.992 68 V HN 0.965 nan 8.190 nan 0.000 0.428 69 A N 3.620 126.437 122.820 -0.005 0.000 2.435 69 A HA 1.029 5.355 4.320 0.010 0.000 0.304 69 A C -0.578 177.013 177.584 0.012 0.000 1.064 69 A CA -0.334 51.710 52.037 0.012 0.000 0.727 69 A CB 2.040 21.054 19.000 0.024 0.000 1.284 69 A HN 1.594 nan 8.150 nan 0.000 0.415 70 A N 1.363 124.192 122.820 0.014 0.000 2.408 70 A HA 0.667 4.993 4.320 0.010 0.000 0.295 70 A C -0.644 176.942 177.584 0.003 0.000 1.040 70 A CA -0.580 51.448 52.037 -0.014 0.000 0.707 70 A CB 0.365 19.336 19.000 -0.048 0.000 1.235 70 A HN 1.771 nan 8.150 nan 0.000 0.418 71 H N 0.773 119.853 119.070 0.017 0.000 2.683 71 H HA 0.557 5.119 4.556 0.010 0.000 0.339 71 H C 0.554 175.891 175.328 0.016 0.000 1.081 71 H CA -0.442 55.616 56.048 0.015 0.000 1.432 71 H CB 0.521 30.294 29.762 0.017 0.000 1.462 71 H HN 0.542 nan 8.280 nan 0.000 0.557 72 M N 1.148 120.806 119.600 0.096 0.000 2.514 72 M HA -0.001 4.485 4.480 0.010 0.000 0.258 72 M C -0.003 176.338 176.300 0.068 0.000 1.119 72 M CA 0.033 55.354 55.300 0.034 0.000 1.111 72 M CB 0.107 32.718 32.600 0.018 0.000 1.390 72 M HN 0.740 nan 8.290 nan 0.000 0.475 73 D N 1.895 122.408 120.400 0.189 0.000 2.341 73 D HA 0.218 4.864 4.640 0.010 0.000 0.245 73 D C -0.547 175.837 176.300 0.141 0.000 1.106 73 D CA 0.082 54.150 54.000 0.113 0.000 0.905 73 D CB 1.193 42.027 40.800 0.055 0.000 1.202 73 D HN 0.090 nan 8.370 nan 0.000 0.426 74 K N 0.552 120.933 120.400 -0.032 0.000 2.221 74 K HA 0.482 4.808 4.320 0.010 0.000 0.243 74 K C 0.160 176.734 176.600 -0.043 0.000 0.968 74 K CA -1.038 55.189 56.287 -0.099 0.000 0.846 74 K CB 2.035 34.184 32.500 -0.584 0.000 1.141 74 K HN 0.533 nan 8.250 nan 0.000 0.434 75 I N -1.764 118.845 120.570 0.065 0.000 2.764 75 I HA 0.671 4.847 4.170 0.010 0.000 0.294 75 I C 0.361 176.417 176.117 -0.100 0.000 1.045 75 I CA -0.158 61.121 61.300 -0.035 0.000 1.340 75 I CB 1.143 39.075 38.000 -0.113 0.000 1.436 75 I HN 0.712 nan 8.210 nan 0.000 0.567 76 G N 3.359 112.069 108.800 -0.150 0.000 2.529 76 G HA2 0.552 4.518 3.960 0.010 0.000 0.238 76 G HA3 0.552 4.518 3.960 0.010 0.000 0.238 76 G C -0.980 173.839 174.900 -0.135 0.000 1.207 76 G CA 0.031 45.012 45.100 -0.197 0.000 0.928 76 G HN 1.152 nan 8.290 nan 0.000 0.495 77 V N -2.562 117.281 119.914 -0.117 0.000 3.160 77 V HA 0.935 5.061 4.120 0.010 0.000 0.310 77 V C -0.573 175.505 176.094 -0.027 0.000 1.181 77 V CA -0.876 61.389 62.300 -0.058 0.000 1.047 77 V CB 1.978 33.826 31.823 0.041 0.000 1.068 77 V HN 1.269 nan 8.190 nan 0.000 0.441 78 M N 1.751 121.360 119.600 0.016 0.000 2.501 78 M HA 0.730 5.216 4.480 0.010 0.000 0.293 78 M C -1.774 174.594 176.300 0.113 0.000 1.192 78 M CA -0.680 54.650 55.300 0.051 0.000 0.886 78 M CB 2.360 34.962 32.600 0.002 0.000 1.710 78 M HN 0.648 nan 8.290 nan 0.000 0.457 79 V N 4.333 124.336 119.914 0.148 0.000 2.427 79 V HA 0.092 4.218 4.120 0.010 0.000 0.268 79 V C 0.629 176.782 176.094 0.099 0.000 1.046 79 V CA 0.055 62.429 62.300 0.123 0.000 0.970 79 V CB 0.571 32.458 31.823 0.106 0.000 1.001 79 V HN 1.022 nan 8.190 nan 0.000 0.476 80 N N 3.828 122.589 118.700 0.102 0.000 2.148 80 N HA 0.008 4.754 4.740 0.010 0.000 0.186 80 N C 0.326 175.967 175.510 0.217 0.000 1.031 80 N CA 1.453 54.594 53.050 0.151 0.000 0.848 80 N CB 0.220 38.831 38.487 0.208 0.000 1.005 80 N HN 0.975 nan 8.380 nan 0.000 0.427 81 H N -3.045 116.069 119.070 0.073 0.000 3.003 81 H HA 0.479 5.041 4.556 0.010 0.000 0.327 81 H C -1.399 173.973 175.328 0.072 0.000 1.353 81 H CA -0.989 55.082 56.048 0.038 0.000 1.142 81 H CB 0.658 30.404 29.762 -0.027 0.000 1.864 81 H HN -0.116 nan 8.280 nan 0.000 0.529 82 I N 2.248 122.886 120.570 0.113 0.000 2.404 82 I HA 0.252 4.428 4.170 0.010 0.000 0.293 82 I C -0.628 175.569 176.117 0.134 0.000 0.992 82 I CA -0.869 60.475 61.300 0.073 0.000 1.149 82 I CB 1.535 39.559 38.000 0.039 0.000 1.315 82 I HN 0.746 nan 8.210 nan 0.000 0.446 83 D N 5.852 126.349 120.400 0.162 0.000 2.387 83 D HA 0.135 4.782 4.640 0.010 0.000 0.251 83 D C 1.076 177.449 176.300 0.122 0.000 1.141 83 D CA -0.780 53.321 54.000 0.168 0.000 0.987 83 D CB 0.754 41.704 40.800 0.251 0.000 1.116 83 D HN 0.511 nan 8.370 nan 0.000 0.491 84 K N 0.375 120.837 120.400 0.103 0.000 2.127 84 K HA -0.240 4.086 4.320 0.010 0.000 0.208 84 K C 0.023 176.660 176.600 0.062 0.000 1.047 84 K CA 1.526 57.855 56.287 0.071 0.000 0.927 84 K CB -0.517 32.021 32.500 0.064 0.000 0.716 84 K HN 0.445 nan 8.250 nan 0.000 0.450 85 D N 0.612 121.078 120.400 0.109 0.000 2.319 85 D HA 0.087 4.733 4.640 0.010 0.000 0.230 85 D C 0.754 176.981 176.300 -0.122 0.000 1.094 85 D CA 0.866 54.900 54.000 0.058 0.000 0.856 85 D CB 0.265 41.203 40.800 0.229 0.000 0.915 85 D HN 0.576 nan 8.370 nan 0.000 0.517 86 G N 0.796 109.559 108.800 -0.062 0.000 2.160 86 G HA2 -0.309 3.658 3.960 0.010 0.000 0.251 86 G HA3 -0.309 3.658 3.960 0.010 0.000 0.251 86 G C -0.119 174.638 174.900 -0.239 0.000 1.008 86 G CA -0.097 44.910 45.100 -0.156 0.000 0.724 86 G HN 0.340 nan 8.290 nan 0.000 0.514 87 Y N -0.680 119.579 120.300 -0.069 0.000 2.335 87 Y HA 0.663 5.220 4.550 0.010 0.000 0.323 87 Y C 1.193 177.010 175.900 -0.137 0.000 1.224 87 Y CA -0.927 57.096 58.100 -0.128 0.000 1.241 87 Y CB 0.968 39.367 38.460 -0.102 0.000 1.235 87 Y HN 0.119 nan 8.280 nan 0.000 0.492 88 L N 2.802 123.972 121.223 -0.088 0.000 2.322 88 L HA 0.439 4.785 4.340 0.010 0.000 0.279 88 L C -0.984 175.786 176.870 -0.166 0.000 1.036 88 L CA -0.851 53.905 54.840 -0.140 0.000 0.807 88 L CB 0.817 42.678 42.059 -0.330 0.000 1.226 88 L HN 0.584 nan 8.230 nan 0.000 0.433 89 H N 2.740 121.664 119.070 -0.243 0.000 2.551 89 H HA 0.516 5.079 4.556 0.010 0.000 0.321 89 H C -0.322 174.965 175.328 -0.069 0.000 1.028 89 H CA -0.484 55.435 56.048 -0.214 0.000 1.215 89 H CB 1.138 30.561 29.762 -0.564 0.000 1.414 89 H HN 0.458 nan 8.280 nan 0.000 0.480 90 I N 0.582 121.233 120.570 0.135 0.000 2.822 90 I HA 0.766 4.942 4.170 0.010 0.000 0.312 90 I C -0.495 175.701 176.117 0.132 0.000 1.011 90 I CA -1.409 59.989 61.300 0.162 0.000 1.105 90 I CB 1.926 40.068 38.000 0.236 0.000 1.291 90 I HN 0.290 nan 8.210 nan 0.000 0.474 91 V N 0.193 120.084 119.914 -0.038 0.000 2.914 91 V HA 0.706 4.833 4.120 0.010 0.000 0.314 91 V C -2.705 173.092 176.094 -0.495 0.000 1.084 91 V CA -2.032 60.070 62.300 -0.330 0.000 0.963 91 V CB 1.386 33.088 31.823 -0.202 0.000 1.025 91 V HN 0.742 nan 8.190 nan 0.000 0.432 92 P HA 0.437 nan 4.420 nan 0.000 0.278 92 P C -0.972 176.148 177.300 -0.301 0.000 1.238 92 P CA -0.223 62.501 63.100 -0.626 0.000 0.794 92 P CB 1.427 32.626 31.700 -0.835 0.000 0.955 93 I N 1.845 122.311 120.570 -0.174 0.000 2.405 93 I HA 0.415 4.592 4.170 0.010 0.000 0.280 93 I C 1.109 177.172 176.117 -0.090 0.000 1.027 93 I CA 0.330 61.569 61.300 -0.102 0.000 1.161 93 I CB 0.055 38.018 38.000 -0.061 0.000 1.300 93 I HN 0.767 nan 8.210 nan 0.000 0.463 94 G N 4.865 113.618 108.800 -0.078 0.000 2.512 94 G HA2 -0.154 3.812 3.960 0.010 0.000 0.210 94 G HA3 -0.154 3.812 3.960 0.010 0.000 0.210 94 G C 0.387 175.255 174.900 -0.053 0.000 1.295 94 G CA -0.368 44.694 45.100 -0.062 0.000 0.934 94 G HN 0.832 nan 8.290 nan 0.000 0.554 95 G N -0.275 108.474 108.800 -0.086 0.000 3.353 95 G HA2 0.521 4.487 3.960 0.010 0.000 0.247 95 G HA3 0.521 4.487 3.960 0.010 0.000 0.247 95 G C 0.234 175.097 174.900 -0.061 0.000 1.025 95 G CA 0.718 45.785 45.100 -0.055 0.000 1.863 95 G HN 1.207 nan 8.290 nan 0.000 0.635 96 V N 1.882 121.834 119.914 0.064 0.000 2.465 96 V HA 0.440 4.566 4.120 0.010 0.000 0.279 96 V C 0.396 176.773 176.094 0.472 0.000 1.045 96 V CA -0.690 61.754 62.300 0.240 0.000 0.938 96 V CB 1.303 33.298 31.823 0.287 0.000 0.986 96 V HN 0.464 nan 8.190 nan 0.000 0.467 97 L N 4.692 126.114 121.223 0.332 0.000 2.313 97 L HA 0.618 4.965 4.340 0.010 0.000 0.283 97 L C -1.584 175.243 176.870 -0.071 0.000 1.013 97 L CA -1.912 53.045 54.840 0.195 0.000 0.816 97 L CB 1.746 43.882 42.059 0.127 0.000 1.236 97 L HN 0.330 nan 8.230 nan 0.000 0.419 98 P HA -0.212 nan 4.420 nan 0.000 0.219 98 P C 0.747 177.859 177.300 -0.313 0.000 1.144 98 P CA 1.313 63.982 63.100 -0.718 0.000 0.806 98 P CB 0.426 31.501 31.700 -1.042 0.000 0.771 99 E N -0.494 119.590 120.200 -0.194 0.000 2.085 99 E HA -0.137 4.219 4.350 0.010 0.000 0.194 99 E C 2.090 178.630 176.600 -0.100 0.000 0.994 99 E CA 1.665 57.994 56.400 -0.118 0.000 0.801 99 E CB -1.527 28.134 29.700 -0.064 0.000 0.743 99 E HN 0.214 nan 8.360 nan 0.000 0.453 100 T N -0.733 113.776 114.554 -0.075 0.000 3.148 100 T HA 0.110 4.466 4.350 0.010 0.000 0.253 100 T C 1.157 175.786 174.700 -0.118 0.000 1.134 100 T CA 0.133 62.169 62.100 -0.106 0.000 1.051 100 T CB -0.090 68.725 68.868 -0.087 0.000 0.959 100 T HN 0.033 nan 8.240 nan 0.000 0.525 101 L N 0.434 121.613 121.223 -0.073 0.000 2.513 101 L HA 0.316 4.663 4.340 0.010 0.000 0.222 101 L C 0.637 177.478 176.870 -0.049 0.000 1.096 101 L CA -0.139 54.687 54.840 -0.025 0.000 0.857 101 L CB 0.285 42.339 42.059 -0.009 0.000 1.026 101 L HN 0.057 nan 8.230 nan 0.000 0.469 102 V N 1.682 121.546 119.914 -0.083 0.000 2.617 102 V HA 0.011 4.137 4.120 0.010 0.000 0.304 102 V C 1.273 177.334 176.094 -0.056 0.000 1.040 102 V CA 0.579 62.836 62.300 -0.071 0.000 1.149 102 V CB 0.565 32.340 31.823 -0.081 0.000 0.914 102 V HN 0.516 nan 8.190 nan 0.000 0.487 103 A N 4.058 126.856 122.820 -0.036 0.000 2.704 103 A HA -0.190 4.137 4.320 0.010 0.000 0.299 103 A C 0.413 177.984 177.584 -0.021 0.000 1.507 103 A CA 1.004 53.026 52.037 -0.025 0.000 0.776 103 A CB -1.329 17.651 19.000 -0.035 0.000 1.027 103 A HN 0.779 nan 8.150 nan 0.000 0.475 104 Q N -1.034 118.763 119.800 -0.005 0.000 2.387 104 Q HA 0.585 4.932 4.340 0.010 0.000 0.273 104 Q C -0.065 175.977 176.000 0.071 0.000 1.089 104 Q CA -0.689 55.116 55.803 0.004 0.000 0.824 104 Q CB 1.509 30.224 28.738 -0.038 0.000 1.367 104 Q HN 0.646 nan 8.270 nan 0.000 0.443 105 R N 0.939 121.501 120.500 0.102 0.000 2.349 105 R HA 0.614 4.960 4.340 0.010 0.000 0.299 105 R C -0.154 176.266 176.300 0.200 0.000 1.027 105 R CA -0.259 55.952 56.100 0.186 0.000 0.958 105 R CB 0.874 31.310 30.300 0.228 0.000 1.047 105 R HN 0.443 nan 8.270 nan 0.000 0.468 106 I N 1.939 122.616 120.570 0.179 0.000 2.509 106 I HA 0.356 4.532 4.170 0.010 0.000 0.293 106 I C 0.050 175.992 176.117 -0.291 0.000 1.020 106 I CA -0.818 60.458 61.300 -0.040 0.000 1.088 106 I CB 2.023 39.939 38.000 -0.141 0.000 1.267 106 I HN 0.381 nan 8.210 nan 0.000 0.430 107 R N 6.048 126.211 120.500 -0.562 0.000 2.204 107 R HA 0.464 4.811 4.340 0.010 0.000 0.341 107 R C -1.551 174.143 176.300 -1.009 0.000 1.035 107 R CA -0.335 55.181 56.100 -0.973 0.000 0.887 107 R CB 0.449 30.287 30.300 -0.770 0.000 1.114 107 R HN 0.372 nan 8.270 nan 0.000 0.473 108 F N 3.818 123.354 119.950 -0.690 0.000 2.432 108 F HA 0.421 4.955 4.527 0.011 0.000 0.329 108 F C -0.238 175.068 175.800 -0.824 0.000 1.076 108 F CA -0.641 57.044 58.000 -0.525 0.000 1.018 108 F CB 1.103 40.095 39.000 -0.014 0.000 1.201 108 F HN 0.333 nan 8.300 nan 0.000 0.489 109 F N 0.706 120.688 119.950 0.052 0.000 2.366 109 F HA 0.417 4.951 4.527 0.010 0.000 0.366 109 F C 0.354 176.113 175.800 -0.067 0.000 1.096 109 F CA -0.885 57.090 58.000 -0.041 0.000 1.060 109 F CB 0.992 39.948 39.000 -0.073 0.000 1.282 109 F HN 0.405 nan 8.300 nan 0.000 0.450 110 T N -1.938 112.592 114.554 -0.040 0.000 2.937 110 T HA 0.357 4.713 4.350 0.010 0.000 0.283 110 T C 0.935 175.611 174.700 -0.040 0.000 1.012 110 T CA -0.633 61.394 62.100 -0.121 0.000 0.997 110 T CB 1.462 70.110 68.868 -0.366 0.000 1.136 110 T HN 0.574 nan 8.240 nan 0.000 0.551 111 E N -0.171 120.004 120.200 -0.041 0.000 2.204 111 E HA -0.037 4.319 4.350 0.010 0.000 0.194 111 E C 1.744 178.334 176.600 -0.018 0.000 0.989 111 E CA 0.733 57.129 56.400 -0.007 0.000 0.824 111 E CB 0.012 29.710 29.700 -0.003 0.000 0.756 111 E HN 0.551 nan 8.360 nan 0.000 0.477 112 K N 0.098 120.464 120.400 -0.056 0.000 2.487 112 K HA 0.103 4.429 4.320 0.010 0.000 0.192 112 K C 0.575 177.154 176.600 -0.035 0.000 1.027 112 K CA 0.406 56.664 56.287 -0.048 0.000 1.054 112 K CB 0.751 33.207 32.500 -0.074 0.000 0.824 112 K HN 0.167 nan 8.250 nan 0.000 0.510 113 G N 1.516 110.298 108.800 -0.029 0.000 2.409 113 G HA2 -0.175 3.792 3.960 0.010 0.000 0.421 113 G HA3 -0.175 3.792 3.960 0.010 0.000 0.421 113 G C -1.480 173.402 174.900 -0.031 0.000 1.259 113 G CA -0.984 44.118 45.100 0.003 0.000 1.011 113 G HN 0.170 nan 8.290 nan 0.000 0.497 114 E N 0.778 120.974 120.200 -0.007 0.000 2.324 114 E HA 0.430 4.787 4.350 0.010 0.000 0.271 114 E C 0.060 176.632 176.600 -0.046 0.000 1.028 114 E CA -0.063 56.281 56.400 -0.093 0.000 0.890 114 E CB 0.530 30.201 29.700 -0.047 0.000 1.004 114 E HN 0.340 nan 8.360 nan 0.000 0.431 115 R N 2.582 123.019 120.500 -0.106 0.000 2.686 115 R HA 0.388 4.734 4.340 0.010 0.000 0.286 115 R C -1.119 175.287 176.300 0.177 0.000 0.969 115 R CA -0.954 55.186 56.100 0.067 0.000 0.898 115 R CB 0.691 30.936 30.300 -0.092 0.000 1.183 115 R HN 0.453 nan 8.270 nan 0.000 0.456 116 Y N -0.658 119.762 120.300 0.201 0.000 2.453 116 Y HA 0.732 5.288 4.550 0.010 0.000 0.326 116 Y C 1.070 177.141 175.900 0.286 0.000 1.186 116 Y CA -0.214 58.031 58.100 0.240 0.000 1.200 116 Y CB 2.291 40.825 38.460 0.124 0.000 1.247 116 Y HN 0.737 nan 8.280 nan 0.000 0.482 117 G N -0.082 108.990 108.800 0.454 0.000 2.704 117 G HA2 0.565 4.531 3.960 0.010 0.000 0.293 117 G HA3 0.565 4.531 3.960 0.010 0.000 0.293 117 G C -1.949 173.111 174.900 0.265 0.000 1.421 117 G CA -0.825 44.457 45.100 0.303 0.000 0.870 117 G HN 0.754 nan 8.290 nan 0.000 0.492 118 V N -1.458 118.556 119.914 0.167 0.000 2.735 118 V HA 0.838 4.964 4.120 0.010 0.000 0.310 118 V C -0.522 175.631 176.094 0.099 0.000 1.061 118 V CA -1.081 61.298 62.300 0.132 0.000 0.913 118 V CB 1.594 33.474 31.823 0.096 0.000 1.005 118 V HN 0.647 nan 8.190 nan 0.000 0.428 119 V N 4.682 124.644 119.914 0.080 0.000 2.364 119 V HA 0.707 4.833 4.120 0.010 0.000 0.272 119 V C 1.185 177.286 176.094 0.013 0.000 1.036 119 V CA 0.728 63.053 62.300 0.041 0.000 0.880 119 V CB 0.595 32.439 31.823 0.034 0.000 0.991 119 V HN 1.255 nan 8.190 nan 0.000 0.460 120 G N 3.680 112.479 108.800 -0.002 0.000 2.546 120 G HA2 0.674 4.640 3.960 0.010 0.000 0.239 120 G HA3 0.674 4.640 3.960 0.010 0.000 0.239 120 G C -0.155 174.726 174.900 -0.033 0.000 1.476 120 G CA 0.274 45.367 45.100 -0.012 0.000 1.064 120 G HN 1.099 nan 8.290 nan 0.000 0.561 139 W N 1.932 123.254 121.300 0.037 0.000 3.109 139 W HA 0.152 4.818 4.660 0.010 0.000 0.242 139 W C 0.771 177.321 176.519 0.052 0.000 1.318 139 W CA 0.787 58.157 57.345 0.041 0.000 1.491 139 W CB -0.228 29.262 29.460 0.051 0.000 1.120 139 W HN 0.211 nan 8.180 nan 0.000 0.715 140 D N -1.574 118.947 120.400 0.202 0.000 2.340 140 D HA -0.044 4.602 4.640 0.010 0.000 0.217 140 D C 1.247 177.602 176.300 0.092 0.000 1.081 140 D CA 0.383 54.485 54.000 0.171 0.000 0.842 140 D CB -0.193 40.691 40.800 0.140 0.000 0.934 140 D HN 0.212 nan 8.370 nan 0.000 0.511 141 Q N -0.259 119.558 119.800 0.027 0.000 2.127 141 Q HA 0.246 4.593 4.340 0.010 0.000 0.222 141 Q C -0.388 175.564 176.000 -0.081 0.000 0.794 141 Q CA -0.280 55.501 55.803 -0.037 0.000 1.010 141 Q CB 1.352 30.058 28.738 -0.053 0.000 1.170 141 Q HN 0.234 nan 8.270 nan 0.000 0.479 142 I N 2.191 122.726 120.570 -0.058 0.000 2.282 142 I HA 0.218 4.394 4.170 0.010 0.000 0.290 142 I C -0.435 175.618 176.117 -0.107 0.000 1.090 142 I CA -0.324 60.936 61.300 -0.066 0.000 1.231 142 I CB 0.638 38.632 38.000 -0.011 0.000 1.434 142 I HN -0.186 nan 8.210 nan 0.000 0.487 143 V N 7.170 126.978 119.914 -0.176 0.000 2.435 143 V HA 0.436 4.562 4.120 0.010 0.000 0.290 143 V C 0.258 176.281 176.094 -0.119 0.000 1.030 143 V CA -0.784 61.343 62.300 -0.288 0.000 0.881 143 V CB 2.361 33.945 31.823 -0.399 0.000 0.983 143 V HN 0.319 nan 8.190 nan 0.000 0.445 144 V N 3.331 123.199 119.914 -0.077 0.000 2.427 144 V HA 0.408 4.535 4.120 0.010 0.000 0.286 144 V C -0.221 175.897 176.094 0.039 0.000 1.034 144 V CA -0.449 61.858 62.300 0.012 0.000 0.893 144 V CB 1.765 33.608 31.823 0.034 0.000 0.982 144 V HN 0.877 nan 8.190 nan 0.000 0.452 145 D N 3.011 123.457 120.400 0.077 0.000 2.256 145 D HA 0.377 5.023 4.640 0.010 0.000 0.240 145 D C 0.353 176.616 176.300 -0.063 0.000 1.062 145 D CA -0.237 53.794 54.000 0.052 0.000 0.832 145 D CB 2.178 43.060 40.800 0.138 0.000 1.135 145 D HN 0.426 nan 8.370 nan 0.000 0.484 146 V N 1.119 120.922 119.914 -0.185 0.000 3.380 146 V HA 0.468 4.594 4.120 0.010 0.000 0.307 146 V C 1.087 177.140 176.094 -0.069 0.000 1.434 146 V CA 0.425 62.636 62.300 -0.148 0.000 1.075 146 V CB 0.222 31.805 31.823 -0.400 0.000 0.954 146 V HN 0.727 nan 8.190 nan 0.000 0.444 147 G N 0.138 108.876 108.800 -0.104 0.000 2.157 147 G HA2 -0.048 3.918 3.960 0.010 0.000 0.248 147 G HA3 -0.048 3.918 3.960 0.010 0.000 0.248 147 G C 0.398 175.236 174.900 -0.103 0.000 0.979 147 G CA 0.255 45.309 45.100 -0.076 0.000 0.650 147 G HN 1.662 nan 8.290 nan 0.000 0.529 148 A N -0.335 122.386 122.820 -0.165 0.000 2.286 148 A HA 0.842 5.169 4.320 0.010 0.000 0.286 148 A C 1.254 178.713 177.584 -0.208 0.000 1.097 148 A CA 0.918 52.864 52.037 -0.150 0.000 0.821 148 A CB 0.997 19.907 19.000 -0.150 0.000 1.076 148 A HN 0.810 nan 8.150 nan 0.000 0.490 149 S N -0.716 114.900 115.700 -0.140 0.000 2.526 149 S HA 0.240 4.716 4.470 0.010 0.000 0.220 149 S C 0.413 174.955 174.600 -0.098 0.000 1.017 149 S CA 0.444 58.567 58.200 -0.129 0.000 0.930 149 S CB -0.020 63.137 63.200 -0.071 0.000 0.856 149 S HN 1.229 nan 8.310 nan 0.000 0.497 150 S N 0.107 115.758 115.700 -0.080 0.000 2.596 150 S HA 0.522 4.998 4.470 0.010 0.000 0.270 150 S C 0.132 174.712 174.600 -0.033 0.000 1.155 150 S CA -0.827 57.349 58.200 -0.041 0.000 0.827 150 S CB 1.887 65.077 63.200 -0.017 0.000 1.130 150 S HN 0.025 nan 8.310 nan 0.000 0.467 151 K N 0.595 120.991 120.400 -0.006 0.000 2.074 151 K HA -0.185 4.141 4.320 0.010 0.000 0.209 151 K C 1.333 177.941 176.600 0.014 0.000 1.048 151 K CA 2.284 58.576 56.287 0.009 0.000 0.926 151 K CB -0.357 32.161 32.500 0.029 0.000 0.713 151 K HN 0.663 nan 8.250 nan 0.000 0.444 152 E N 0.675 120.882 120.200 0.012 0.000 2.110 152 E HA -0.190 4.166 4.350 0.010 0.000 0.193 152 E C 1.804 178.415 176.600 0.017 0.000 0.988 152 E CA 1.339 57.749 56.400 0.016 0.000 0.804 152 E CB -0.084 29.623 29.700 0.012 0.000 0.745 152 E HN 0.431 nan 8.360 nan 0.000 0.458 153 E N -0.046 120.157 120.200 0.006 0.000 2.107 153 E HA -0.113 4.243 4.350 0.010 0.000 0.191 153 E C 1.932 178.552 176.600 0.034 0.000 0.982 153 E CA 0.808 57.214 56.400 0.009 0.000 0.809 153 E CB -0.038 29.654 29.700 -0.013 0.000 0.756 153 E HN 0.253 nan 8.360 nan 0.000 0.459 154 A N 1.309 124.145 122.820 0.026 0.000 1.902 154 A HA -0.202 4.124 4.320 0.010 0.000 0.217 154 A C 1.868 179.565 177.584 0.188 0.000 1.181 154 A CA 1.484 53.570 52.037 0.082 0.000 0.623 154 A CB -0.410 18.564 19.000 -0.043 0.000 0.818 154 A HN 0.269 nan 8.150 nan 0.000 0.443 155 E N -0.688 119.574 120.200 0.105 0.000 2.150 155 E HA -0.182 4.174 4.350 0.010 0.000 0.193 155 E C 1.963 178.598 176.600 0.058 0.000 0.985 155 E CA 1.002 57.457 56.400 0.091 0.000 0.814 155 E CB -0.106 29.629 29.700 0.059 0.000 0.752 155 E HN 0.833 nan 8.360 nan 0.000 0.466 156 E N 0.766 120.996 120.200 0.049 0.000 2.208 156 E HA -0.132 4.224 4.350 0.010 0.000 0.193 156 E C 1.870 178.481 176.600 0.019 0.000 0.988 156 E CA 0.590 57.006 56.400 0.027 0.000 0.828 156 E CB 0.083 29.796 29.700 0.022 0.000 0.763 156 E HN 0.226 nan 8.360 nan 0.000 0.478 157 M N -0.986 118.643 119.600 0.048 0.000 2.562 157 M HA 0.080 4.566 4.480 0.010 0.000 0.257 157 M C 1.216 177.440 176.300 -0.127 0.000 1.099 157 M CA 1.084 56.395 55.300 0.019 0.000 1.099 157 M CB 0.804 33.489 32.600 0.143 0.000 1.427 157 M HN 0.365 nan 8.290 nan 0.000 0.489 158 G N -0.095 108.628 108.800 -0.128 0.000 2.205 158 G HA2 -0.173 3.793 3.960 0.010 0.000 0.180 158 G HA3 -0.173 3.793 3.960 0.010 0.000 0.180 158 G C -0.179 174.530 174.900 -0.319 0.000 1.004 158 G CA -0.823 44.136 45.100 -0.235 0.000 0.670 158 G HN 0.319 nan 8.290 nan 0.000 0.496 159 F N 2.315 122.233 119.950 -0.054 0.000 2.427 159 F HA 0.746 5.279 4.527 0.010 0.000 0.352 159 F C 1.075 176.851 175.800 -0.040 0.000 1.100 159 F CA -0.295 57.658 58.000 -0.078 0.000 1.191 159 F CB 0.877 39.790 39.000 -0.145 0.000 1.128 159 F HN -0.117 nan 8.300 nan 0.000 0.533 160 R N 1.462 122.055 120.500 0.154 0.000 2.836 160 R HA 0.475 4.821 4.340 0.010 0.000 0.269 160 R C -1.370 174.996 176.300 0.109 0.000 1.010 160 R CA -1.217 54.946 56.100 0.106 0.000 0.930 160 R CB 1.689 32.031 30.300 0.070 0.000 1.218 160 R HN 0.310 nan 8.270 nan 0.000 0.473 161 V N 1.602 121.572 119.914 0.093 0.000 2.485 161 V HA 0.228 4.354 4.120 0.010 0.000 0.287 161 V C 1.370 177.516 176.094 0.088 0.000 1.022 161 V CA 1.910 64.266 62.300 0.093 0.000 1.067 161 V CB 0.550 32.425 31.823 0.086 0.000 0.967 161 V HN 1.097 nan 8.190 nan 0.000 0.479 162 G N 3.751 112.605 108.800 0.090 0.000 2.201 162 G HA2 -0.205 3.762 3.960 0.010 0.000 0.212 162 G HA3 -0.205 3.762 3.960 0.010 0.000 0.212 162 G C 0.314 175.246 174.900 0.053 0.000 0.994 162 G CA -0.049 45.098 45.100 0.078 0.000 0.644 162 G HN 0.692 nan 8.290 nan 0.000 0.508 163 T N 1.840 116.452 114.554 0.097 0.000 2.888 163 T HA 0.474 4.830 4.350 0.010 0.000 0.301 163 T C 0.815 175.604 174.700 0.149 0.000 1.001 163 T CA 0.553 62.728 62.100 0.125 0.000 1.147 163 T CB 1.741 70.735 68.868 0.210 0.000 0.931 163 T HN 1.396 nan 8.240 nan 0.000 0.541 164 V N 1.176 121.117 119.914 0.046 0.000 2.850 164 V HA 1.051 5.177 4.120 0.010 0.000 0.315 164 V C 0.297 176.469 176.094 0.130 0.000 1.064 164 V CA -0.665 61.623 62.300 -0.020 0.000 0.979 164 V CB 1.617 33.194 31.823 -0.411 0.000 1.039 164 V HN 0.969 nan 8.190 nan 0.000 0.452 165 G N 1.535 110.281 108.800 -0.090 0.000 2.725 165 G HA2 0.755 4.722 3.960 0.010 0.000 0.288 165 G HA3 0.755 4.722 3.960 0.010 0.000 0.288 165 G C -1.511 173.237 174.900 -0.254 0.000 1.399 165 G CA -0.740 44.103 45.100 -0.427 0.000 0.859 165 G HN 0.842 nan 8.290 nan 0.000 0.479 166 E N -0.833 119.212 120.200 -0.259 0.000 2.416 166 E HA 0.367 4.723 4.350 0.010 0.000 0.273 166 E C -0.980 175.648 176.600 0.046 0.000 0.935 166 E CA -0.883 55.475 56.400 -0.070 0.000 0.784 166 E CB 2.442 32.189 29.700 0.079 0.000 1.301 166 E HN 0.390 nan 8.360 nan 0.000 0.454 167 F N 1.585 121.693 119.950 0.264 0.000 2.602 167 F HA 0.055 4.588 4.527 0.010 0.000 0.385 167 F C 1.106 177.012 175.800 0.177 0.000 1.063 167 F CA -0.599 57.477 58.000 0.127 0.000 1.233 167 F CB 0.288 39.242 39.000 -0.076 0.000 1.067 167 F HN 0.429 nan 8.300 nan 0.000 0.564 168 A N 6.814 129.821 122.820 0.311 0.000 2.567 168 A HA 0.119 4.445 4.320 0.010 0.000 0.240 168 A C -2.006 175.763 177.584 0.308 0.000 1.053 168 A CA -1.215 51.013 52.037 0.317 0.000 0.755 168 A CB -0.651 18.584 19.000 0.392 0.000 0.978 168 A HN 0.447 nan 8.150 nan 0.000 0.507 169 P HA 0.116 nan 4.420 nan 0.000 0.268 169 P C -0.683 176.756 177.300 0.231 0.000 1.205 169 P CA -0.095 63.179 63.100 0.289 0.000 0.771 169 P CB 0.528 32.390 31.700 0.271 0.000 0.858 170 N N 2.305 121.140 118.700 0.225 0.000 2.969 170 N HA 0.151 4.897 4.740 0.010 0.000 0.230 170 N C -1.992 173.638 175.510 0.201 0.000 1.397 170 N CA -0.357 52.799 53.050 0.178 0.000 0.762 170 N CB -0.012 38.538 38.487 0.105 0.000 1.495 170 N HN 0.228 nan 8.380 nan 0.000 0.583 171 F N 2.066 122.085 119.950 0.114 0.000 2.390 171 F HA 0.412 4.945 4.527 0.010 0.000 0.361 171 F C 0.062 175.935 175.800 0.122 0.000 1.124 171 F CA 0.110 58.197 58.000 0.145 0.000 1.149 171 F CB 0.767 39.854 39.000 0.145 0.000 1.160 171 F HN 0.067 nan 8.300 nan 0.000 0.501 172 T N 6.784 121.262 114.554 -0.127 0.000 2.821 172 T HA 0.278 4.634 4.350 0.010 0.000 0.307 172 T C -0.012 174.652 174.700 -0.061 0.000 1.034 172 T CA -0.632 61.451 62.100 -0.029 0.000 0.953 172 T CB 0.549 69.401 68.868 -0.026 0.000 0.968 172 T HN 0.501 nan 8.240 nan 0.000 0.462 173 R N 3.950 124.491 120.500 0.067 0.000 2.309 173 R HA 0.240 4.586 4.340 0.010 0.000 0.331 173 R C 1.145 177.466 176.300 0.036 0.000 1.116 173 R CA -0.243 55.903 56.100 0.077 0.000 0.970 173 R CB -0.046 30.230 30.300 -0.040 0.000 1.024 173 R HN 0.684 nan 8.270 nan 0.000 0.472 174 L N 3.038 124.300 121.223 0.065 0.000 2.046 174 L HA -0.189 4.158 4.340 0.010 0.000 0.208 174 L C 0.668 177.549 176.870 0.020 0.000 1.077 174 L CA 1.378 56.241 54.840 0.037 0.000 0.747 174 L CB -0.459 41.629 42.059 0.049 0.000 0.896 174 L HN 0.720 nan 8.230 nan 0.000 0.432 175 N N -3.478 115.240 118.700 0.029 0.000 3.622 175 N HA -0.029 4.717 4.740 0.010 0.000 0.352 175 N C 0.383 175.853 175.510 -0.068 0.000 1.559 175 N CA -0.422 52.614 53.050 -0.024 0.000 0.801 175 N CB 0.182 38.662 38.487 -0.012 0.000 2.399 175 N HN -0.203 nan 8.380 nan 0.000 0.545 176 E N -1.382 118.722 120.200 -0.161 0.000 2.153 176 E HA -0.148 4.208 4.350 0.010 0.000 0.194 176 E C 0.586 177.060 176.600 -0.210 0.000 0.988 176 E CA 1.975 58.198 56.400 -0.295 0.000 0.811 176 E CB -0.100 29.292 29.700 -0.512 0.000 0.746 176 E HN 0.583 nan 8.360 nan 0.000 0.466 177 H N -1.440 117.764 119.070 0.222 0.000 2.657 177 H HA 0.357 4.920 4.556 0.011 0.000 0.262 177 H C 0.335 175.926 175.328 0.438 0.000 0.965 177 H CA 0.062 56.302 56.048 0.319 0.000 1.184 177 H CB 0.290 30.174 29.762 0.203 0.000 1.443 177 H HN -0.052 nan 8.280 nan 0.000 0.462 178 R N 1.037 121.793 120.500 0.426 0.000 2.486 178 R HA 0.441 4.787 4.340 0.010 0.000 0.286 178 R C -0.909 175.651 176.300 0.434 0.000 0.999 178 R CA -0.557 55.759 56.100 0.360 0.000 0.993 178 R CB 1.346 31.740 30.300 0.158 0.000 1.084 178 R HN -0.009 nan 8.270 nan 0.000 0.487 179 F N -1.322 118.687 119.950 0.099 0.000 2.654 179 F HA 0.777 5.310 4.527 0.010 0.000 0.308 179 F C -1.512 174.217 175.800 -0.119 0.000 1.108 179 F CA -1.465 56.518 58.000 -0.029 0.000 0.957 179 F CB 1.340 40.357 39.000 0.029 0.000 1.309 179 F HN 0.539 nan 8.300 nan 0.000 0.446 180 A N 1.280 123.995 122.820 -0.175 0.000 2.386 180 A HA 0.890 5.217 4.320 0.010 0.000 0.311 180 A C -0.734 176.728 177.584 -0.203 0.000 1.068 180 A CA -0.460 51.457 52.037 -0.200 0.000 0.743 180 A CB 1.660 20.603 19.000 -0.095 0.000 1.258 180 A HN 1.384 nan 8.150 nan 0.000 0.429 181 T N 1.748 116.232 114.554 -0.117 0.000 2.977 181 T HA 0.571 4.927 4.350 0.010 0.000 0.345 181 T C -3.262 171.466 174.700 0.047 0.000 1.562 181 T CA -0.863 61.233 62.100 -0.007 0.000 1.090 181 T CB 1.514 70.426 68.868 0.074 0.000 1.383 181 T HN 0.300 nan 8.240 nan 0.000 0.484 182 P HA 0.204 nan 4.420 nan 0.000 0.265 182 P C -0.465 176.933 177.300 0.163 0.000 1.187 182 P CA 0.705 63.802 63.100 -0.005 0.000 0.766 182 P CB -0.271 31.432 31.700 0.005 0.000 0.820 183 Y N -1.179 119.257 120.300 0.226 0.000 4.569 183 Y HA -0.232 4.324 4.550 0.010 0.000 0.237 183 Y C 1.445 177.431 175.900 0.144 0.000 1.090 183 Y CA -0.459 57.754 58.100 0.187 0.000 2.052 183 Y CB -2.369 36.194 38.460 0.172 0.000 1.621 183 Y HN 0.326 nan 8.280 nan 0.000 0.682 184 L N 0.140 121.499 121.223 0.226 0.000 2.129 184 L HA -0.198 4.149 4.340 0.010 0.000 0.212 184 L C 1.294 178.233 176.870 0.114 0.000 1.087 184 L CA 1.828 56.758 54.840 0.151 0.000 0.757 184 L CB -0.175 41.914 42.059 0.050 0.000 0.896 184 L HN 0.290 nan 8.230 nan 0.000 0.434 185 D N -0.238 120.249 120.400 0.144 0.000 2.347 185 D HA 0.065 4.711 4.640 0.010 0.000 0.235 185 D C -0.251 176.176 176.300 0.213 0.000 1.149 185 D CA -0.153 53.929 54.000 0.137 0.000 0.850 185 D CB 1.125 42.013 40.800 0.145 0.000 1.061 185 D HN -0.051 nan 8.370 nan 0.000 0.487 186 D N 2.670 123.061 120.400 -0.015 0.000 2.593 186 D HA 0.100 4.746 4.640 0.010 0.000 0.241 186 D C 1.008 177.221 176.300 -0.144 0.000 1.257 186 D CA -0.219 53.653 54.000 -0.214 0.000 0.828 186 D CB 0.245 40.578 40.800 -0.778 0.000 1.049 186 D HN 0.143 nan 8.370 nan 0.000 0.490 187 R N 0.183 120.679 120.500 -0.007 0.000 2.115 187 R HA -0.027 4.319 4.340 0.010 0.000 0.230 187 R C 1.755 178.110 176.300 0.091 0.000 1.111 187 R CA 0.374 56.497 56.100 0.039 0.000 0.976 187 R CB -0.566 29.793 30.300 0.098 0.000 0.870 187 R HN 0.333 nan 8.270 nan 0.000 0.445 188 I N 0.280 120.914 120.570 0.107 0.000 2.226 188 I HA -0.250 3.927 4.170 0.010 0.000 0.245 188 I C 1.850 178.049 176.117 0.136 0.000 1.100 188 I CA 1.187 62.579 61.300 0.153 0.000 1.374 188 I CB -0.260 37.825 38.000 0.142 0.000 1.057 188 I HN 0.055 nan 8.210 nan 0.000 0.413 189 C N -0.531 118.796 119.300 0.046 0.000 2.450 189 C HA -0.009 4.458 4.460 0.010 0.000 0.279 189 C C 2.611 177.596 174.990 -0.008 0.000 1.335 189 C CA 0.332 59.354 59.018 0.006 0.000 1.749 189 C CB -1.047 26.672 27.740 -0.034 0.000 1.963 189 C HN 0.577 nan 8.230 nan 0.000 0.501 190 L N 0.455 121.673 121.223 -0.009 0.000 2.017 190 L HA -0.153 4.194 4.340 0.010 0.000 0.208 190 L C 2.328 179.216 176.870 0.031 0.000 1.073 190 L CA 2.073 56.910 54.840 -0.005 0.000 0.745 190 L CB -1.286 40.767 42.059 -0.010 0.000 0.894 190 L HN 0.500 nan 8.230 nan 0.000 0.432 191 Y N 0.340 120.624 120.300 -0.028 0.000 2.081 191 Y HA -0.313 4.244 4.550 0.012 0.000 0.280 191 Y C 2.366 178.242 175.900 -0.040 0.000 1.163 191 Y CA 2.188 60.270 58.100 -0.029 0.000 1.135 191 Y CB -0.876 37.569 38.460 -0.026 0.000 0.970 191 Y HN 0.251 nan 8.280 nan 0.000 0.498 192 A N 0.811 123.538 122.820 -0.154 0.000 1.883 192 A HA -0.288 4.038 4.320 0.010 0.000 0.217 192 A C 2.538 179.973 177.584 -0.248 0.000 1.186 192 A CA 2.237 54.124 52.037 -0.250 0.000 0.624 192 A CB -1.076 17.886 19.000 -0.064 0.000 0.822 192 A HN 0.712 nan 8.150 nan 0.000 0.444 193 M N -0.640 118.866 119.600 -0.157 0.000 2.117 193 M HA -0.121 4.365 4.480 0.010 0.000 0.262 193 M C 1.959 178.162 176.300 -0.161 0.000 1.065 193 M CA 1.853 57.069 55.300 -0.140 0.000 1.114 193 M CB -0.305 32.240 32.600 -0.091 0.000 1.361 193 M HN 0.442 nan 8.290 nan 0.000 0.408 194 I N -0.012 120.463 120.570 -0.157 0.000 2.179 194 I HA -0.270 3.907 4.170 0.010 0.000 0.242 194 I C 2.305 178.313 176.117 -0.181 0.000 1.088 194 I CA 1.353 62.577 61.300 -0.126 0.000 1.357 194 I CB -0.414 37.538 38.000 -0.079 0.000 1.051 194 I HN 0.330 nan 8.210 nan 0.000 0.409 195 E N 1.115 121.110 120.200 -0.342 0.000 2.110 195 E HA -0.191 4.165 4.350 0.010 0.000 0.193 195 E C 2.117 178.588 176.600 -0.215 0.000 0.988 195 E CA 1.544 57.740 56.400 -0.339 0.000 0.804 195 E CB -0.152 29.185 29.700 -0.604 0.000 0.745 195 E HN 0.439 nan 8.360 nan 0.000 0.458 196 A N 0.525 123.214 122.820 -0.219 0.000 1.898 196 A HA -0.046 4.280 4.320 0.010 0.000 0.216 196 A C 2.395 179.877 177.584 -0.171 0.000 1.181 196 A CA 1.908 53.840 52.037 -0.176 0.000 0.620 196 A CB -0.895 17.998 19.000 -0.179 0.000 0.819 196 A HN 0.349 nan 8.150 nan 0.000 0.442 197 A N -0.080 122.625 122.820 -0.191 0.000 1.933 197 A HA -0.148 4.179 4.320 0.010 0.000 0.218 197 A C 2.218 179.782 177.584 -0.032 0.000 1.175 197 A CA 1.443 53.340 52.037 -0.232 0.000 0.628 197 A CB -0.433 18.440 19.000 -0.211 0.000 0.814 197 A HN 0.562 nan 8.150 nan 0.000 0.444 198 R N -0.538 119.957 120.500 -0.008 0.000 2.115 198 R HA -0.089 4.257 4.340 0.010 0.000 0.230 198 R C 1.778 178.093 176.300 0.025 0.000 1.111 198 R CA 1.485 57.607 56.100 0.037 0.000 0.976 198 R CB -0.196 30.106 30.300 0.002 0.000 0.870 198 R HN 0.670 nan 8.270 nan 0.000 0.445 199 Q N 0.470 120.260 119.800 -0.016 0.000 2.319 199 Q HA 0.096 4.442 4.340 0.010 0.000 0.202 199 Q C -0.155 175.845 176.000 -0.000 0.000 0.896 199 Q CA -0.390 55.408 55.803 -0.009 0.000 0.942 199 Q CB 0.343 29.062 28.738 -0.032 0.000 1.083 199 Q HN 0.079 nan 8.270 nan 0.000 0.510 200 L N 1.273 122.491 121.223 -0.007 0.000 2.559 200 L HA 0.049 4.395 4.340 0.010 0.000 0.282 200 L C 0.599 177.518 176.870 0.081 0.000 1.232 200 L CA 0.875 55.717 54.840 0.004 0.000 0.885 200 L CB 0.411 42.436 42.059 -0.058 0.000 1.131 200 L HN 0.082 nan 8.230 nan 0.000 0.498 201 G N 3.333 112.187 108.800 0.090 0.000 3.019 201 G HA2 0.195 4.161 3.960 0.010 0.000 0.152 201 G HA3 0.195 4.161 3.960 0.010 0.000 0.152 201 G C -0.726 174.247 174.900 0.122 0.000 1.320 201 G CA -0.575 44.581 45.100 0.093 0.000 1.013 201 G HN 0.630 nan 8.290 nan 0.000 0.593 202 D N 1.117 121.552 120.400 0.059 0.000 2.424 202 D HA 0.377 5.023 4.640 0.010 0.000 0.244 202 D C -0.372 175.961 176.300 0.056 0.000 1.134 202 D CA 0.878 54.872 54.000 -0.010 0.000 0.881 202 D CB 0.938 41.734 40.800 -0.006 0.000 1.191 202 D HN 0.554 nan 8.370 nan 0.000 0.445 203 H N -2.190 116.901 119.070 0.035 0.000 3.038 203 H HA 0.274 4.835 4.556 0.009 0.000 0.362 203 H C -0.022 175.329 175.328 0.037 0.000 1.167 203 H CA -0.827 55.242 56.048 0.036 0.000 1.197 203 H CB 1.244 31.020 29.762 0.023 0.000 1.840 203 H HN 0.279 nan 8.280 nan 0.000 0.540 204 E N 1.859 122.159 120.200 0.167 0.000 2.276 204 E HA 0.230 4.586 4.350 0.010 0.000 0.193 204 E C 0.477 177.186 176.600 0.181 0.000 0.983 204 E CA 0.291 56.760 56.400 0.115 0.000 0.861 204 E CB 0.252 29.997 29.700 0.075 0.000 0.817 204 E HN 0.715 nan 8.360 nan 0.000 0.485 205 A N 1.447 124.399 122.820 0.220 0.000 2.406 205 A HA 0.029 4.355 4.320 0.010 0.000 0.243 205 A C -0.234 177.480 177.584 0.217 0.000 1.082 205 A CA -0.089 52.046 52.037 0.162 0.000 0.786 205 A CB 0.450 19.496 19.000 0.077 0.000 1.029 205 A HN 0.146 nan 8.150 nan 0.000 0.495 206 D N 1.203 121.707 120.400 0.174 0.000 2.441 206 D HA 0.415 5.062 4.640 0.010 0.000 0.221 206 D C -0.422 175.982 176.300 0.173 0.000 1.156 206 D CA 0.033 54.167 54.000 0.223 0.000 0.896 206 D CB -0.208 40.742 40.800 0.250 0.000 1.028 206 D HN 0.348 nan 8.370 nan 0.000 0.509 207 I N 3.431 124.046 120.570 0.076 0.000 2.396 207 I HA 0.208 4.384 4.170 0.010 0.000 0.292 207 I C -0.549 175.559 176.117 -0.016 0.000 0.999 207 I CA -0.717 60.578 61.300 -0.009 0.000 1.310 207 I CB 0.803 38.644 38.000 -0.265 0.000 1.404 207 I HN 0.287 nan 8.210 nan 0.000 0.496 208 Y N 6.156 126.468 120.300 0.021 0.000 2.332 208 Y HA 0.421 4.977 4.550 0.010 0.000 0.326 208 Y C -0.249 175.658 175.900 0.013 0.000 0.978 208 Y CA -0.830 57.297 58.100 0.045 0.000 1.205 208 Y CB 1.191 39.618 38.460 -0.055 0.000 1.131 208 Y HN 0.278 nan 8.280 nan 0.000 0.462 209 I N 5.150 125.821 120.570 0.168 0.000 2.325 209 I HA 0.330 4.506 4.170 0.010 0.000 0.291 209 I C -0.223 175.965 176.117 0.119 0.000 1.019 209 I CA -0.787 60.558 61.300 0.075 0.000 1.302 209 I CB 0.910 38.930 38.000 0.034 0.000 1.401 209 I HN 0.219 nan 8.210 nan 0.000 0.485 210 V N 5.023 124.981 119.914 0.074 0.000 2.604 210 V HA 0.662 4.788 4.120 0.010 0.000 0.305 210 V C 0.525 176.648 176.094 0.048 0.000 1.043 210 V CA -0.712 61.630 62.300 0.070 0.000 0.888 210 V CB 1.990 33.848 31.823 0.059 0.000 0.995 210 V HN 0.897 nan 8.190 nan 0.000 0.429 211 G N 2.415 111.246 108.800 0.050 0.000 2.655 211 G HA2 0.497 4.463 3.960 0.010 0.000 0.334 211 G HA3 0.497 4.463 3.960 0.010 0.000 0.334 211 G C 0.157 175.086 174.900 0.049 0.000 1.099 211 G CA -0.150 44.975 45.100 0.041 0.000 1.075 211 G HN 0.837 nan 8.290 nan 0.000 0.463 212 S N 0.574 116.311 115.700 0.062 0.000 2.603 212 S HA 0.679 5.155 4.470 0.010 0.000 0.268 212 S C 0.557 175.201 174.600 0.072 0.000 1.317 212 S CA -0.259 57.979 58.200 0.064 0.000 1.012 212 S CB 1.682 64.922 63.200 0.067 0.000 0.926 212 S HN 1.216 nan 8.310 nan 0.000 0.539 213 V N -0.855 119.083 119.914 0.040 0.000 3.177 213 V HA 0.573 4.700 4.120 0.010 0.000 0.319 213 V C 0.071 176.163 176.094 -0.003 0.000 1.125 213 V CA -1.243 61.070 62.300 0.022 0.000 1.029 213 V CB 0.339 32.162 31.823 -0.000 0.000 1.119 213 V HN 1.010 nan 8.190 nan 0.000 0.452 214 Q N -0.319 119.467 119.800 -0.023 0.000 2.416 214 Q HA -0.244 4.102 4.340 0.010 0.000 0.319 214 Q C 1.081 177.039 176.000 -0.071 0.000 1.318 214 Q CA 1.067 56.843 55.803 -0.047 0.000 0.915 214 Q CB -0.840 27.871 28.738 -0.045 0.000 1.184 214 Q HN 0.912 nan 8.270 nan 0.000 0.444 215 E N 1.083 121.208 120.200 -0.124 0.000 2.086 215 E HA -0.123 4.234 4.350 0.010 0.000 0.190 215 E C 1.038 177.499 176.600 -0.232 0.000 0.975 215 E CA 0.781 57.059 56.400 -0.203 0.000 0.813 215 E CB 0.322 29.804 29.700 -0.363 0.000 0.768 215 E HN 0.435 nan 8.360 nan 0.000 0.457 216 E N 0.612 120.655 120.200 -0.262 0.000 2.515 216 E HA -0.064 4.292 4.350 0.010 0.000 0.201 216 E C 1.169 177.728 176.600 -0.068 0.000 1.071 216 E CA 0.660 56.974 56.400 -0.144 0.000 0.880 216 E CB 0.315 29.959 29.700 -0.094 0.000 0.828 216 E HN 0.206 nan 8.360 nan 0.000 0.540 217 V N -4.396 115.478 119.914 -0.066 0.000 2.841 217 V HA 0.653 4.779 4.120 0.010 0.000 0.363 217 V C 0.659 176.732 176.094 -0.035 0.000 1.330 217 V CA -0.031 62.245 62.300 -0.040 0.000 1.207 217 V CB 0.427 32.229 31.823 -0.035 0.000 1.318 217 V HN 0.081 nan 8.190 nan 0.000 0.603 218 G N 0.690 109.468 108.800 -0.037 0.000 2.151 218 G HA2 -0.142 3.824 3.960 0.010 0.000 0.140 218 G HA3 -0.142 3.824 3.960 0.010 0.000 0.140 218 G C 0.234 175.117 174.900 -0.030 0.000 1.020 218 G CA -0.262 44.822 45.100 -0.027 0.000 0.688 218 G HN 1.091 nan 8.290 nan 0.000 0.500 219 L N -0.839 120.359 121.223 -0.042 0.000 3.858 219 L HA -0.327 4.019 4.340 0.010 0.000 0.425 219 L C 2.506 179.362 176.870 -0.024 0.000 1.177 219 L CA 1.184 56.004 54.840 -0.032 0.000 0.943 219 L CB -1.202 40.847 42.059 -0.017 0.000 1.861 219 L HN 0.480 nan 8.230 nan 0.000 0.985 220 R N 0.405 120.886 120.500 -0.030 0.000 2.083 220 R HA -0.121 4.226 4.340 0.010 0.000 0.237 220 R C 2.175 178.461 176.300 -0.023 0.000 1.137 220 R CA 1.672 57.754 56.100 -0.029 0.000 0.951 220 R CB -0.633 29.646 30.300 -0.035 0.000 0.851 220 R HN 0.581 nan 8.270 nan 0.000 0.434 221 G N 1.226 110.015 108.800 -0.018 0.000 2.433 221 G HA2 -0.204 3.762 3.960 0.010 0.000 0.216 221 G HA3 -0.204 3.762 3.960 0.010 0.000 0.216 221 G C 1.684 176.586 174.900 0.004 0.000 1.186 221 G CA 0.999 46.096 45.100 -0.006 0.000 0.779 221 G HN 0.432 nan 8.290 nan 0.000 0.543 222 A N 0.550 123.375 122.820 0.009 0.000 1.978 222 A HA -0.038 4.288 4.320 0.010 0.000 0.220 222 A C 2.296 179.885 177.584 0.009 0.000 1.170 222 A CA 1.895 53.940 52.037 0.012 0.000 0.636 222 A CB -0.456 18.554 19.000 0.016 0.000 0.810 222 A HN 0.396 nan 8.150 nan 0.000 0.448 223 R N -0.386 120.117 120.500 0.004 0.000 2.082 223 R HA -0.118 4.228 4.340 0.010 0.000 0.234 223 R C 1.941 178.258 176.300 0.027 0.000 1.136 223 R CA 2.071 58.177 56.100 0.009 0.000 0.935 223 R CB -0.543 29.752 30.300 -0.009 0.000 0.842 223 R HN 0.272 nan 8.270 nan 0.000 0.430 224 V N 1.198 121.117 119.914 0.009 0.000 2.343 224 V HA -0.219 3.907 4.120 0.010 0.000 0.247 224 V C 2.511 178.638 176.094 0.056 0.000 1.051 224 V CA 1.886 64.198 62.300 0.019 0.000 1.036 224 V CB -0.658 31.157 31.823 -0.014 0.000 0.654 224 V HN 0.597 nan 8.190 nan 0.000 0.451 225 A N 0.653 123.489 122.820 0.027 0.000 1.902 225 A HA -0.214 4.112 4.320 0.010 0.000 0.217 225 A C 2.521 180.096 177.584 -0.015 0.000 1.181 225 A CA 2.348 54.391 52.037 0.010 0.000 0.623 225 A CB -0.711 18.294 19.000 0.008 0.000 0.818 225 A HN 0.684 nan 8.150 nan 0.000 0.443 226 S N -1.707 113.990 115.700 -0.005 0.000 2.383 226 S HA -0.206 4.271 4.470 0.010 0.000 0.227 226 S C 1.914 176.490 174.600 -0.042 0.000 1.026 226 S CA 1.256 59.430 58.200 -0.044 0.000 0.981 226 S CB -0.890 62.294 63.200 -0.026 0.000 0.818 226 S HN 0.602 nan 8.310 nan 0.000 0.472 227 Y N 2.771 123.023 120.300 -0.080 0.000 2.165 227 Y HA -0.140 4.416 4.550 0.011 0.000 0.286 227 Y C 2.644 178.490 175.900 -0.089 0.000 1.155 227 Y CA 1.303 59.358 58.100 -0.074 0.000 1.164 227 Y CB -0.792 37.635 38.460 -0.055 0.000 0.978 227 Y HN 0.348 nan 8.280 nan 0.000 0.513 228 A N 0.161 122.991 122.820 0.017 0.000 1.855 228 A HA -0.140 4.186 4.320 0.010 0.000 0.215 228 A C 2.232 179.692 177.584 -0.206 0.000 1.191 228 A CA 1.881 53.880 52.037 -0.064 0.000 0.613 228 A CB -1.071 17.926 19.000 -0.004 0.000 0.829 228 A HN 0.535 nan 8.150 nan 0.000 0.442 229 I N -0.894 119.516 120.570 -0.267 0.000 2.286 229 I HA -0.220 3.956 4.170 0.010 0.000 0.248 229 I C 0.975 176.847 176.117 -0.408 0.000 1.115 229 I CA 1.118 62.126 61.300 -0.487 0.000 1.392 229 I CB -0.534 37.126 38.000 -0.568 0.000 1.065 229 I HN 0.514 nan 8.210 nan 0.000 0.418 230 N N 0.409 118.927 118.700 -0.303 0.000 2.714 230 N HA -0.123 4.623 4.740 0.010 0.000 0.253 230 N C -2.179 173.196 175.510 -0.224 0.000 1.024 230 N CA 0.093 52.987 53.050 -0.260 0.000 0.726 230 N CB -0.677 37.648 38.487 -0.270 0.000 0.908 230 N HN 0.254 nan 8.380 nan 0.000 0.542 231 P HA 0.092 nan 4.420 nan 0.000 0.274 231 P C -0.049 177.166 177.300 -0.143 0.000 1.256 231 P CA 0.058 63.051 63.100 -0.177 0.000 0.795 231 P CB 0.674 32.273 31.700 -0.168 0.000 1.038 232 E N -0.702 119.419 120.200 -0.132 0.000 2.290 232 E HA 0.124 4.481 4.350 0.010 0.000 0.197 232 E C -0.016 176.424 176.600 -0.267 0.000 0.948 232 E CA 0.299 56.611 56.400 -0.146 0.000 0.895 232 E CB 0.354 30.003 29.700 -0.084 0.000 0.865 232 E HN 0.159 nan 8.360 nan 0.000 0.486 233 V N 0.414 120.167 119.914 -0.269 0.000 2.769 233 V HA 0.693 4.819 4.120 0.010 0.000 0.312 233 V C -0.043 175.932 176.094 -0.199 0.000 1.061 233 V CA -0.881 61.209 62.300 -0.350 0.000 0.931 233 V CB 1.914 33.493 31.823 -0.408 0.000 1.010 233 V HN 0.170 nan 8.190 nan 0.000 0.433 234 G N 3.309 112.004 108.800 -0.174 0.000 2.701 234 G HA2 0.778 4.744 3.960 0.010 0.000 0.300 234 G HA3 0.778 4.744 3.960 0.010 0.000 0.300 234 G C -1.516 173.338 174.900 -0.077 0.000 1.410 234 G CA -0.428 44.609 45.100 -0.105 0.000 1.014 234 G HN 0.566 nan 8.290 nan 0.000 0.509 235 I N 1.366 121.905 120.570 -0.051 0.000 2.499 235 I HA 0.574 4.751 4.170 0.010 0.000 0.288 235 I C 0.165 176.269 176.117 -0.021 0.000 1.048 235 I CA -0.994 60.286 61.300 -0.033 0.000 1.062 235 I CB 2.333 40.315 38.000 -0.029 0.000 1.238 235 I HN 0.600 nan 8.210 nan 0.000 0.426 236 A N 7.696 130.510 122.820 -0.010 0.000 2.288 236 A HA 0.804 5.131 4.320 0.010 0.000 0.320 236 A C -0.469 177.115 177.584 0.001 0.000 1.217 236 A CA -0.542 51.497 52.037 0.003 0.000 0.840 236 A CB 0.783 19.793 19.000 0.015 0.000 1.179 236 A HN 0.749 nan 8.150 nan 0.000 0.504 237 M N 3.064 122.662 119.600 -0.003 0.000 2.055 237 M HA 0.288 4.774 4.480 0.010 0.000 0.346 237 M C -0.950 175.345 176.300 -0.009 0.000 1.074 237 M CA -0.285 55.007 55.300 -0.014 0.000 1.009 237 M CB 0.878 33.459 32.600 -0.031 0.000 1.423 237 M HN 0.829 nan 8.290 nan 0.000 0.410 238 D N 1.716 122.115 120.400 -0.002 0.000 2.687 238 D HA 0.666 5.312 4.640 0.010 0.000 0.264 238 D C -1.088 175.197 176.300 -0.026 0.000 1.091 238 D CA -0.473 53.528 54.000 0.001 0.000 1.123 238 D CB 2.152 42.977 40.800 0.041 0.000 1.407 238 D HN 0.314 nan 8.370 nan 0.000 0.591 239 V N -1.774 118.112 119.914 -0.047 0.000 2.837 239 V HA 0.860 4.986 4.120 0.010 0.000 0.310 239 V C 0.051 176.054 176.094 -0.151 0.000 1.059 239 V CA -0.329 61.914 62.300 -0.094 0.000 1.004 239 V CB 1.331 33.085 31.823 -0.115 0.000 1.045 239 V HN 0.553 nan 8.190 nan 0.000 0.465 240 T N 1.344 115.795 114.554 -0.173 0.000 2.864 240 T HA 0.676 5.032 4.350 0.010 0.000 0.299 240 T C -0.930 173.636 174.700 -0.223 0.000 1.166 240 T CA -0.497 61.495 62.100 -0.181 0.000 1.007 240 T CB 1.135 69.994 68.868 -0.015 0.000 1.219 240 T HN 0.513 nan 8.240 nan 0.000 0.506 241 F N 1.989 121.901 119.950 -0.063 0.000 2.518 241 F HA 0.554 5.087 4.527 0.010 0.000 0.359 241 F C 1.037 176.784 175.800 -0.088 0.000 1.118 241 F CA -0.367 57.584 58.000 -0.082 0.000 1.287 241 F CB 0.383 39.342 39.000 -0.067 0.000 1.132 241 F HN 0.616 nan 8.300 nan 0.000 0.587 242 A N 3.206 126.051 122.820 0.042 0.000 2.337 242 A HA 0.463 4.790 4.320 0.010 0.000 0.331 242 A C -0.291 177.271 177.584 -0.037 0.000 1.137 242 A CA -1.084 50.938 52.037 -0.025 0.000 0.807 242 A CB 0.994 19.936 19.000 -0.097 0.000 1.250 242 A HN 0.721 nan 8.150 nan 0.000 0.468 243 K N 1.373 121.750 120.400 -0.038 0.000 2.484 243 K HA 0.080 4.406 4.320 0.010 0.000 0.280 243 K C -0.256 176.297 176.600 -0.078 0.000 1.013 243 K CA 0.767 57.029 56.287 -0.042 0.000 1.029 243 K CB 0.101 32.581 32.500 -0.032 0.000 0.902 243 K HN 0.889 nan 8.250 nan 0.000 0.481 244 Q N 2.735 122.492 119.800 -0.072 0.000 2.590 244 Q HA 0.464 4.811 4.340 0.010 0.000 0.295 244 Q C -2.911 173.059 176.000 -0.051 0.000 0.973 244 Q CA -2.246 53.504 55.803 -0.089 0.000 0.768 244 Q CB 1.164 29.790 28.738 -0.187 0.000 1.479 244 Q HN 0.306 nan 8.270 nan 0.000 0.419 245 P HA -0.082 nan 4.420 nan 0.000 0.263 245 P C -0.909 176.256 177.300 -0.224 0.000 1.175 245 P CA 0.883 63.827 63.100 -0.260 0.000 0.761 245 P CB 0.042 31.533 31.700 -0.349 0.000 0.794 246 H N 0.259 119.349 119.070 0.034 0.000 3.211 246 H HA -0.163 4.399 4.556 0.010 0.000 0.240 246 H C 0.765 176.100 175.328 0.011 0.000 1.148 246 H CA 1.265 57.326 56.048 0.022 0.000 1.160 246 H CB -2.106 27.673 29.762 0.028 0.000 1.232 246 H HN 0.592 nan 8.280 nan 0.000 0.321 247 D N 1.686 122.131 120.400 0.075 0.000 2.363 247 D HA -0.044 4.602 4.640 0.010 0.000 0.226 247 D C 1.101 177.409 176.300 0.014 0.000 1.020 247 D CA 0.708 54.726 54.000 0.030 0.000 0.892 247 D CB -0.243 40.556 40.800 -0.002 0.000 0.900 247 D HN 0.695 nan 8.370 nan 0.000 0.531 248 K N -0.735 119.684 120.400 0.031 0.000 3.156 248 K HA -0.222 4.104 4.320 0.010 0.000 0.266 248 K C 1.018 177.618 176.600 0.001 0.000 0.966 248 K CA 0.681 56.980 56.287 0.019 0.000 0.719 248 K CB -2.703 29.808 32.500 0.019 0.000 1.333 248 K HN 0.437 nan 8.250 nan 0.000 0.468 249 G N 0.346 109.144 108.800 -0.004 0.000 2.186 249 G HA2 -0.396 3.570 3.960 0.010 0.000 0.266 249 G HA3 -0.396 3.570 3.960 0.010 0.000 0.266 249 G C 0.763 175.653 174.900 -0.017 0.000 0.982 249 G CA 1.015 46.109 45.100 -0.010 0.000 0.670 249 G HN 0.612 nan 8.290 nan 0.000 0.533 250 K N -0.581 119.804 120.400 -0.025 0.000 2.486 250 K HA 0.256 4.582 4.320 0.010 0.000 0.194 250 K C 0.876 177.448 176.600 -0.047 0.000 1.033 250 K CA 0.392 56.656 56.287 -0.038 0.000 1.004 250 K CB 0.338 32.806 32.500 -0.054 0.000 0.798 250 K HN 0.501 nan 8.250 nan 0.000 0.495 251 I N 0.959 121.507 120.570 -0.038 0.000 2.339 251 I HA 0.026 4.203 4.170 0.010 0.000 0.290 251 I C 1.275 177.386 176.117 -0.010 0.000 0.994 251 I CA -0.474 60.810 61.300 -0.026 0.000 1.191 251 I CB 1.871 39.861 38.000 -0.016 0.000 1.343 251 I HN -0.241 nan 8.210 nan 0.000 0.458 252 V N 6.790 126.703 119.914 -0.001 0.000 2.239 252 V HA -0.029 4.097 4.120 0.010 0.000 0.242 252 V C -1.562 174.533 176.094 0.002 0.000 1.038 252 V CA 1.036 63.337 62.300 0.000 0.000 1.002 252 V CB -1.309 30.516 31.823 0.003 0.000 0.641 252 V HN 0.623 nan 8.190 nan 0.000 0.449 253 P HA 0.088 nan 4.420 nan 0.000 0.266 253 P C -0.482 176.813 177.300 -0.009 0.000 1.193 253 P CA 0.688 63.790 63.100 0.003 0.000 0.770 253 P CB 0.318 32.025 31.700 0.013 0.000 0.836 254 E N 0.897 121.087 120.200 -0.017 0.000 2.343 254 E HA 0.392 4.748 4.350 0.010 0.000 0.270 254 E C -0.581 175.999 176.600 -0.033 0.000 0.895 254 E CA -0.979 55.404 56.400 -0.027 0.000 0.767 254 E CB 1.487 31.174 29.700 -0.021 0.000 1.248 254 E HN 0.283 nan 8.360 nan 0.000 0.440 255 L N 1.171 122.368 121.223 -0.043 0.000 2.426 255 L HA 0.236 4.582 4.340 0.010 0.000 0.271 255 L C 1.320 178.176 176.870 -0.024 0.000 1.169 255 L CA 0.822 55.637 54.840 -0.042 0.000 0.836 255 L CB 0.224 42.251 42.059 -0.054 0.000 1.112 255 L HN 1.056 nan 8.230 nan 0.000 0.465 256 G N 2.172 110.960 108.800 -0.020 0.000 2.217 256 G HA2 -0.289 3.677 3.960 0.010 0.000 0.246 256 G HA3 -0.289 3.677 3.960 0.010 0.000 0.246 256 G C 0.792 175.675 174.900 -0.028 0.000 0.990 256 G CA 0.090 45.175 45.100 -0.025 0.000 0.627 256 G HN 0.653 nan 8.290 nan 0.000 0.522 257 K N 0.952 121.339 120.400 -0.021 0.000 2.446 257 K HA 0.480 4.807 4.320 0.010 0.000 0.203 257 K C 1.179 177.769 176.600 -0.016 0.000 1.027 257 K CA 0.441 56.717 56.287 -0.018 0.000 1.166 257 K CB 0.404 32.896 32.500 -0.014 0.000 0.869 257 K HN 1.439 nan 8.250 nan 0.000 0.504 258 G N 2.540 111.329 108.800 -0.017 0.000 2.712 258 G HA2 -0.177 3.789 3.960 0.010 0.000 0.683 258 G HA3 -0.177 3.789 3.960 0.010 0.000 0.683 258 G C -2.895 171.997 174.900 -0.014 0.000 1.320 258 G CA -1.188 43.904 45.100 -0.015 0.000 0.847 258 G HN -0.051 nan 8.290 nan 0.000 0.553 259 P HA 0.404 nan 4.420 nan 0.000 0.272 259 P C -0.167 177.125 177.300 -0.014 0.000 1.248 259 P CA -0.003 63.087 63.100 -0.016 0.000 0.799 259 P CB 0.688 32.375 31.700 -0.022 0.000 0.997 260 V N 0.901 120.808 119.914 -0.011 0.000 2.789 260 V HA 0.452 4.578 4.120 0.010 0.000 0.311 260 V C 0.217 176.311 176.094 -0.001 0.000 1.073 260 V CA -0.443 61.854 62.300 -0.005 0.000 0.921 260 V CB 1.802 33.624 31.823 -0.001 0.000 1.009 260 V HN 0.478 nan 8.190 nan 0.000 0.426 261 M N 2.943 122.545 119.600 0.004 0.000 2.106 261 M HA 0.410 4.896 4.480 0.010 0.000 0.288 261 M C -1.238 175.072 176.300 0.016 0.000 0.941 261 M CA -0.656 54.650 55.300 0.009 0.000 0.934 261 M CB 1.818 34.423 32.600 0.008 0.000 1.551 261 M HN 0.614 nan 8.290 nan 0.000 0.437 262 D N 2.319 122.731 120.400 0.020 0.000 2.364 262 D HA 0.282 4.928 4.640 0.010 0.000 0.236 262 D C -0.307 176.008 176.300 0.025 0.000 1.221 262 D CA 0.360 54.375 54.000 0.024 0.000 0.891 262 D CB 0.854 41.670 40.800 0.027 0.000 1.190 262 D HN 0.391 nan 8.370 nan 0.000 0.449 263 V N -2.335 117.593 119.914 0.024 0.000 2.733 263 V HA 0.968 5.094 4.120 0.010 0.000 0.306 263 V C 0.097 176.205 176.094 0.023 0.000 1.084 263 V CA -0.165 62.150 62.300 0.025 0.000 0.905 263 V CB 1.478 33.314 31.823 0.022 0.000 1.010 263 V HN 0.780 nan 8.190 nan 0.000 0.424 264 G N 3.987 112.801 108.800 0.023 0.000 2.344 264 G HA2 0.423 4.390 3.960 0.010 0.000 0.282 264 G HA3 0.423 4.390 3.960 0.010 0.000 0.282 264 G C -2.957 171.956 174.900 0.021 0.000 1.281 264 G CA 0.226 45.338 45.100 0.021 0.000 0.877 264 G HN 0.481 nan 8.290 nan 0.000 0.494 265 P HA 0.019 nan 4.420 nan 0.000 0.219 265 P C 1.435 178.745 177.300 0.016 0.000 1.150 265 P CA 0.935 64.045 63.100 0.017 0.000 0.814 265 P CB 0.214 31.923 31.700 0.015 0.000 0.787 266 N N -0.466 118.244 118.700 0.016 0.000 2.515 266 N HA -0.022 4.724 4.740 0.010 0.000 0.185 266 N C -0.072 175.446 175.510 0.013 0.000 1.109 266 N CA 0.521 53.579 53.050 0.013 0.000 0.903 266 N CB -0.064 38.431 38.487 0.015 0.000 0.969 266 N HN 0.013 nan 8.380 nan 0.000 0.450 267 I N 1.487 122.069 120.570 0.019 0.000 2.339 267 I HA 0.154 4.330 4.170 0.010 0.000 0.290 267 I C 0.246 176.384 176.117 0.034 0.000 0.994 267 I CA -1.026 60.289 61.300 0.025 0.000 1.191 267 I CB 0.474 38.492 38.000 0.030 0.000 1.343 267 I HN -0.077 nan 8.210 nan 0.000 0.458 268 N N 9.487 128.210 118.700 0.038 0.000 2.431 268 N HA 0.164 4.911 4.740 0.010 0.000 0.265 268 N C -1.339 174.227 175.510 0.093 0.000 1.184 268 N CA -0.984 52.104 53.050 0.064 0.000 0.943 268 N CB 1.086 39.611 38.487 0.062 0.000 1.080 268 N HN 0.347 nan 8.380 nan 0.000 0.477 269 P HA -0.248 nan 4.420 nan 0.000 0.215 269 P C 0.374 177.740 177.300 0.110 0.000 1.157 269 P CA 1.770 64.919 63.100 0.082 0.000 0.874 269 P CB 0.257 31.994 31.700 0.062 0.000 0.790 270 K N -0.889 119.592 120.400 0.134 0.000 2.057 270 K HA -0.116 4.210 4.320 0.010 0.000 0.207 270 K C 2.295 179.036 176.600 0.235 0.000 1.049 270 K CA 0.903 57.275 56.287 0.141 0.000 0.931 270 K CB -0.746 31.803 32.500 0.082 0.000 0.714 270 K HN 0.053 nan 8.250 nan 0.000 0.440 271 L N 1.512 122.930 121.223 0.325 0.000 2.017 271 L HA -0.133 4.213 4.340 0.010 0.000 0.208 271 L C 2.330 179.374 176.870 0.288 0.000 1.073 271 L CA 1.683 56.740 54.840 0.362 0.000 0.745 271 L CB -0.456 41.738 42.059 0.225 0.000 0.894 271 L HN -0.047 nan 8.230 nan 0.000 0.432 272 R N 0.175 120.784 120.500 0.182 0.000 2.081 272 R HA -0.067 4.279 4.340 0.010 0.000 0.235 272 R C 2.176 178.546 176.300 0.117 0.000 1.131 272 R CA 1.745 57.919 56.100 0.124 0.000 0.960 272 R CB -1.003 29.346 30.300 0.082 0.000 0.856 272 R HN 0.496 nan 8.270 nan 0.000 0.436 273 A N -0.118 122.778 122.820 0.128 0.000 1.883 273 A HA -0.189 4.137 4.320 0.010 0.000 0.217 273 A C 2.235 179.890 177.584 0.118 0.000 1.186 273 A CA 1.620 53.718 52.037 0.101 0.000 0.624 273 A CB -1.034 18.025 19.000 0.098 0.000 0.822 273 A HN 0.530 nan 8.150 nan 0.000 0.444 274 F N 1.030 121.011 119.950 0.050 0.000 2.091 274 F HA -0.167 4.358 4.527 -0.003 0.000 0.299 274 F C 2.508 178.338 175.800 0.050 0.000 1.103 274 F CA 1.629 59.660 58.000 0.052 0.000 1.228 274 F CB -0.353 38.695 39.000 0.081 0.000 0.984 274 F HN 0.268 nan 8.300 nan 0.000 0.477 275 A N 0.175 122.977 122.820 -0.030 0.000 1.908 275 A HA -0.248 4.078 4.320 0.010 0.000 0.218 275 A C 2.069 179.552 177.584 -0.168 0.000 1.181 275 A CA 2.092 54.046 52.037 -0.139 0.000 0.627 275 A CB -1.174 17.838 19.000 0.020 0.000 0.818 275 A HN 0.513 nan 8.150 nan 0.000 0.445 276 D N -0.327 120.023 120.400 -0.082 0.000 2.106 276 D HA -0.171 4.475 4.640 0.010 0.000 0.191 276 D C 1.956 178.202 176.300 -0.090 0.000 0.997 276 D CA 1.764 55.727 54.000 -0.061 0.000 0.834 276 D CB -0.407 40.380 40.800 -0.020 0.000 0.956 276 D HN 0.675 nan 8.370 nan 0.000 0.448 277 E N 0.218 120.347 120.200 -0.120 0.000 2.110 277 E HA -0.119 4.237 4.350 0.010 0.000 0.193 277 E C 2.335 178.851 176.600 -0.140 0.000 0.988 277 E CA 0.504 56.837 56.400 -0.112 0.000 0.804 277 E CB 0.102 29.746 29.700 -0.092 0.000 0.745 277 E HN 0.099 nan 8.360 nan 0.000 0.458 278 V N 1.461 121.200 119.914 -0.291 0.000 2.295 278 V HA -0.269 3.857 4.120 0.010 0.000 0.246 278 V C 2.368 178.463 176.094 0.001 0.000 1.049 278 V CA 1.885 64.064 62.300 -0.202 0.000 1.024 278 V CB -0.724 30.824 31.823 -0.458 0.000 0.648 278 V HN 0.333 nan 8.190 nan 0.000 0.447 279 A N -0.375 122.404 122.820 -0.067 0.000 1.972 279 A HA -0.271 4.055 4.320 0.010 0.000 0.219 279 A C 2.347 179.953 177.584 0.036 0.000 1.169 279 A CA 2.224 54.255 52.037 -0.010 0.000 0.635 279 A CB -0.461 18.516 19.000 -0.038 0.000 0.810 279 A HN 0.547 nan 8.150 nan 0.000 0.446 280 K N -0.071 120.334 120.400 0.008 0.000 2.062 280 K HA -0.130 4.196 4.320 0.010 0.000 0.205 280 K C 2.159 178.766 176.600 0.011 0.000 1.051 280 K CA 1.523 57.813 56.287 0.005 0.000 0.941 280 K CB -0.203 32.289 32.500 -0.014 0.000 0.719 280 K HN 0.418 nan 8.250 nan 0.000 0.440 281 K N -0.349 120.064 120.400 0.022 0.000 2.103 281 K HA -0.177 4.149 4.320 0.010 0.000 0.207 281 K C 1.157 177.669 176.600 -0.146 0.000 1.048 281 K CA 1.499 57.756 56.287 -0.049 0.000 0.930 281 K CB -0.042 32.439 32.500 -0.031 0.000 0.716 281 K HN 0.213 nan 8.250 nan 0.000 0.444 282 Y N 0.739 121.010 120.300 -0.048 0.000 2.457 282 Y HA 0.155 4.712 4.550 0.012 0.000 0.263 282 Y C -0.307 175.575 175.900 -0.030 0.000 1.164 282 Y CA 0.143 58.222 58.100 -0.035 0.000 1.274 282 Y CB 0.486 38.923 38.460 -0.038 0.000 1.097 282 Y HN 0.133 nan 8.280 nan 0.000 0.523 283 E N 0.422 120.669 120.200 0.079 0.000 2.287 283 E HA -0.217 4.139 4.350 0.010 0.000 0.229 283 E C -0.867 175.761 176.600 0.047 0.000 1.194 283 E CA 0.239 56.663 56.400 0.039 0.000 0.704 283 E CB -1.842 27.866 29.700 0.015 0.000 1.216 283 E HN 0.398 nan 8.360 nan 0.000 0.381 284 I N 1.643 122.243 120.570 0.051 0.000 2.339 284 I HA 0.284 4.460 4.170 0.010 0.000 0.290 284 I C -1.659 174.462 176.117 0.006 0.000 0.994 284 I CA -2.357 58.959 61.300 0.026 0.000 1.191 284 I CB 0.945 38.953 38.000 0.014 0.000 1.343 284 I HN -0.125 nan 8.210 nan 0.000 0.458 285 P HA 0.069 nan 4.420 nan 0.000 0.264 285 P C -1.044 176.250 177.300 -0.009 0.000 1.193 285 P CA -0.156 62.941 63.100 -0.005 0.000 0.763 285 P CB 1.391 33.087 31.700 -0.008 0.000 0.810 286 L N 3.231 124.448 121.223 -0.010 0.000 2.439 286 L HA 0.335 4.682 4.340 0.010 0.000 0.270 286 L C -0.309 176.556 176.870 -0.008 0.000 0.972 286 L CA -0.411 54.422 54.840 -0.012 0.000 0.836 286 L CB 1.948 43.998 42.059 -0.015 0.000 1.255 286 L HN 0.327 nan 8.230 nan 0.000 0.404 287 Q N 2.736 122.532 119.800 -0.007 0.000 2.221 287 Q HA 0.713 5.059 4.340 0.010 0.000 0.242 287 Q C -1.163 174.838 176.000 0.001 0.000 0.940 287 Q CA -0.951 54.850 55.803 -0.003 0.000 0.896 287 Q CB 2.507 31.242 28.738 -0.004 0.000 1.226 287 Q HN 0.520 nan 8.270 nan 0.000 0.463 288 V N 0.841 120.757 119.914 0.004 0.000 2.628 288 V HA 0.407 4.533 4.120 0.010 0.000 0.306 288 V C -0.500 175.600 176.094 0.011 0.000 1.045 288 V CA -0.657 61.648 62.300 0.008 0.000 0.905 288 V CB 1.774 33.601 31.823 0.008 0.000 0.997 288 V HN 0.734 nan 8.190 nan 0.000 0.436 289 E N 5.475 125.684 120.200 0.015 0.000 2.275 289 E HA 0.441 4.797 4.350 0.010 0.000 0.270 289 E C -2.892 173.720 176.600 0.020 0.000 0.882 289 E CA -2.140 54.272 56.400 0.020 0.000 0.758 289 E CB 3.272 32.990 29.700 0.030 0.000 1.195 289 E HN 0.444 nan 8.360 nan 0.000 0.419 290 P HA 0.064 nan 4.420 nan 0.000 0.284 290 P C -0.631 176.680 177.300 0.018 0.000 1.343 290 P CA -0.224 62.885 63.100 0.015 0.000 0.826 290 P CB 0.784 32.489 31.700 0.008 0.000 0.956 291 S N 5.702 121.416 115.700 0.023 0.000 2.665 291 S HA 0.284 4.760 4.470 0.010 0.000 0.230 291 S C -0.789 173.824 174.600 0.021 0.000 1.326 291 S CA -1.905 56.311 58.200 0.027 0.000 1.055 291 S CB 0.110 63.330 63.200 0.034 0.000 1.178 291 S HN 0.284 nan 8.310 nan 0.000 0.489 292 P HA -0.149 nan 4.420 nan 0.000 0.218 292 P C 0.271 177.579 177.300 0.014 0.000 1.148 292 P CA 0.927 64.034 63.100 0.012 0.000 0.822 292 P CB 0.022 31.726 31.700 0.007 0.000 0.784 293 R N 0.265 120.775 120.500 0.016 0.000 2.828 293 R HA 0.574 4.920 4.340 0.010 0.000 0.264 293 R C -2.543 173.770 176.300 0.021 0.000 1.022 293 R CA -2.530 53.581 56.100 0.017 0.000 1.021 293 R CB -0.263 30.047 30.300 0.017 0.000 1.163 293 R HN -0.173 nan 8.270 nan 0.000 0.494 294 P HA -0.062 nan 4.420 nan 0.000 0.261 294 P C -0.029 177.286 177.300 0.025 0.000 1.203 294 P CA 0.253 63.364 63.100 0.019 0.000 0.767 294 P CB 0.401 32.110 31.700 0.015 0.000 0.785 295 T N 0.310 114.881 114.554 0.028 0.000 2.906 295 T HA 0.080 4.436 4.350 0.010 0.000 0.329 295 T C 1.231 175.952 174.700 0.036 0.000 1.091 295 T CA 0.065 62.187 62.100 0.036 0.000 1.127 295 T CB 0.026 68.915 68.868 0.035 0.000 1.035 295 T HN 0.450 nan 8.240 nan 0.000 0.547 296 G N 1.914 110.742 108.800 0.047 0.000 3.943 296 G HA2 0.477 4.444 3.960 0.010 0.000 0.275 296 G HA3 0.477 4.444 3.960 0.010 0.000 0.275 296 G C 0.335 175.258 174.900 0.038 0.000 1.234 296 G CA -0.116 45.010 45.100 0.043 0.000 1.522 296 G HN 1.210 nan 8.290 nan 0.000 0.636 297 T N -3.937 110.638 114.554 0.034 0.000 2.864 297 T HA 0.327 4.683 4.350 0.010 0.000 0.289 297 T C 0.468 175.187 174.700 0.031 0.000 1.082 297 T CA -0.618 61.507 62.100 0.042 0.000 1.009 297 T CB 1.981 70.878 68.868 0.049 0.000 1.234 297 T HN -0.088 nan 8.240 nan 0.000 0.526 298 D N 0.530 120.955 120.400 0.042 0.000 2.221 298 D HA -0.106 4.541 4.640 0.010 0.000 0.204 298 D C 2.239 178.548 176.300 0.014 0.000 0.982 298 D CA 1.526 55.543 54.000 0.028 0.000 0.857 298 D CB -0.467 40.358 40.800 0.042 0.000 0.934 298 D HN 0.744 nan 8.370 nan 0.000 0.475 299 A N 1.406 124.234 122.820 0.014 0.000 2.024 299 A HA -0.234 4.092 4.320 0.010 0.000 0.220 299 A C 2.024 179.609 177.584 0.000 0.000 1.164 299 A CA 1.295 53.333 52.037 0.001 0.000 0.643 299 A CB -0.556 18.446 19.000 0.003 0.000 0.806 299 A HN 0.158 nan 8.150 nan 0.000 0.451 300 N N 0.728 119.432 118.700 0.007 0.000 2.043 300 N HA -0.169 4.577 4.740 0.010 0.000 0.193 300 N C 1.848 177.360 175.510 0.002 0.000 1.037 300 N CA 2.619 55.673 53.050 0.007 0.000 0.851 300 N CB -0.328 38.165 38.487 0.011 0.000 1.027 300 N HN 0.486 nan 8.380 nan 0.000 0.422 301 V N -1.361 118.554 119.914 0.002 0.000 2.591 301 V HA -0.026 4.101 4.120 0.010 0.000 0.249 301 V C 2.515 178.608 176.094 -0.001 0.000 1.053 301 V CA 0.958 63.259 62.300 0.002 0.000 1.068 301 V CB -0.640 31.184 31.823 0.002 0.000 0.689 301 V HN 0.113 nan 8.190 nan 0.000 0.462 302 M N 0.143 119.738 119.600 -0.009 0.000 2.117 302 M HA -0.210 4.276 4.480 0.010 0.000 0.262 302 M C 2.531 178.812 176.300 -0.031 0.000 1.065 302 M CA 2.517 57.804 55.300 -0.023 0.000 1.114 302 M CB -0.500 32.081 32.600 -0.032 0.000 1.361 302 M HN 0.459 nan 8.290 nan 0.000 0.408 303 Q N 1.107 120.892 119.800 -0.026 0.000 2.135 303 Q HA -0.172 4.174 4.340 0.010 0.000 0.204 303 Q C 1.529 177.518 176.000 -0.019 0.000 0.981 303 Q CA 1.370 57.157 55.803 -0.028 0.000 0.856 303 Q CB -0.186 28.541 28.738 -0.018 0.000 0.902 303 Q HN 0.768 nan 8.270 nan 0.000 0.425 304 I N -1.766 118.800 120.570 -0.008 0.000 3.861 304 I HA 0.209 4.385 4.170 0.010 0.000 0.329 304 I C 0.237 176.359 176.117 0.008 0.000 1.321 304 I CA -0.461 60.839 61.300 -0.000 0.000 1.126 304 I CB -0.201 37.802 38.000 0.005 0.000 1.018 304 I HN -0.020 nan 8.210 nan 0.000 0.407 305 N N 3.273 121.975 118.700 0.002 0.000 2.405 305 N HA 0.107 4.854 4.740 0.010 0.000 0.260 305 N C 0.151 175.662 175.510 0.002 0.000 1.152 305 N CA 0.154 53.216 53.050 0.019 0.000 0.948 305 N CB 0.579 39.066 38.487 -0.002 0.000 1.111 305 N HN 0.491 nan 8.380 nan 0.000 0.485 306 R N 2.375 122.902 120.500 0.044 0.000 3.974 306 R HA -0.268 4.078 4.340 0.010 0.000 0.376 306 R C 0.564 176.859 176.300 -0.009 0.000 0.241 306 R CA 1.426 57.530 56.100 0.007 0.000 1.218 306 R CB -1.043 29.188 30.300 -0.115 0.000 1.032 306 R HN 0.641 nan 8.270 nan 0.000 0.547 307 E N 1.760 121.938 120.200 -0.036 0.000 2.516 307 E HA 0.125 4.481 4.350 0.010 0.000 0.199 307 E C 0.487 177.073 176.600 -0.024 0.000 1.069 307 E CA 0.564 56.949 56.400 -0.026 0.000 0.876 307 E CB 0.009 29.689 29.700 -0.033 0.000 0.843 307 E HN 0.559 nan 8.360 nan 0.000 0.530 308 G N -0.479 108.304 108.800 -0.029 0.000 2.674 308 G HA2 -0.102 3.865 3.960 0.010 0.000 0.686 308 G HA3 -0.102 3.865 3.960 0.010 0.000 0.686 308 G C -0.960 173.910 174.900 -0.051 0.000 1.195 308 G CA -0.778 44.304 45.100 -0.029 0.000 0.776 308 G HN 0.062 nan 8.290 nan 0.000 0.654 309 V N 0.847 120.724 119.914 -0.061 0.000 2.888 309 V HA 0.803 4.929 4.120 0.010 0.000 0.309 309 V C 0.672 176.695 176.094 -0.118 0.000 1.114 309 V CA -0.348 61.891 62.300 -0.103 0.000 0.940 309 V CB 1.993 33.751 31.823 -0.107 0.000 1.021 309 V HN 2.306 nan 8.190 nan 0.000 0.426 310 A N 2.877 125.573 122.820 -0.206 0.000 2.457 310 A HA 0.604 4.930 4.320 0.010 0.000 0.298 310 A C 0.576 178.032 177.584 -0.213 0.000 1.288 310 A CA 0.232 52.130 52.037 -0.231 0.000 0.956 310 A CB -0.427 18.265 19.000 -0.513 0.000 1.135 310 A HN 1.042 nan 8.150 nan 0.000 0.535 311 T N -0.524 113.967 114.554 -0.105 0.000 2.952 311 T HA 0.878 5.234 4.350 0.010 0.000 0.286 311 T C -0.169 174.513 174.700 -0.031 0.000 1.024 311 T CA -0.114 61.942 62.100 -0.074 0.000 1.029 311 T CB 1.880 70.719 68.868 -0.048 0.000 1.094 311 T HN 1.713 nan 8.240 nan 0.000 0.515 312 A N 0.600 123.408 122.820 -0.019 0.000 2.602 312 A HA 0.759 5.085 4.320 0.010 0.000 0.290 312 A C -1.452 176.134 177.584 0.005 0.000 1.114 312 A CA -0.849 51.192 52.037 0.007 0.000 0.683 312 A CB 1.483 20.499 19.000 0.027 0.000 1.281 312 A HN 1.001 nan 8.150 nan 0.000 0.416 313 V N 0.637 120.559 119.914 0.012 0.000 2.638 313 V HA 0.601 4.727 4.120 0.010 0.000 0.306 313 V C -1.216 174.882 176.094 0.007 0.000 1.052 313 V CA -0.411 61.895 62.300 0.009 0.000 0.885 313 V CB 1.442 33.274 31.823 0.015 0.000 0.999 313 V HN 0.862 nan 8.190 nan 0.000 0.424 314 L N 4.532 125.755 121.223 -0.001 0.000 2.325 314 L HA 0.849 5.195 4.340 0.010 0.000 0.281 314 L C -0.157 176.706 176.870 -0.011 0.000 1.004 314 L CA 0.639 55.474 54.840 -0.009 0.000 0.823 314 L CB 1.774 43.821 42.059 -0.019 0.000 1.236 314 L HN 0.719 nan 8.230 nan 0.000 0.415 315 S N 4.853 120.546 115.700 -0.012 0.000 2.595 315 S HA 0.690 5.167 4.470 0.010 0.000 0.281 315 S C -0.696 173.891 174.600 -0.021 0.000 1.117 315 S CA -0.584 57.606 58.200 -0.017 0.000 0.873 315 S CB 1.734 64.924 63.200 -0.016 0.000 1.108 315 S HN 0.505 nan 8.310 nan 0.000 0.477 316 I N 3.581 124.135 120.570 -0.027 0.000 2.377 316 I HA 0.382 4.558 4.170 0.010 0.000 0.293 316 I C -2.308 173.778 176.117 -0.052 0.000 0.987 316 I CA -2.458 58.827 61.300 -0.027 0.000 1.185 316 I CB 2.008 40.002 38.000 -0.009 0.000 1.341 316 I HN 0.317 nan 8.210 nan 0.000 0.455 317 P HA 0.349 nan 4.420 nan 0.000 0.284 317 P C -1.125 176.108 177.300 -0.111 0.000 1.253 317 P CA -0.142 62.914 63.100 -0.072 0.000 0.800 317 P CB 1.734 33.405 31.700 -0.048 0.000 0.961 318 I N 0.156 120.634 120.570 -0.153 0.000 2.894 318 I HA 0.547 4.723 4.170 0.010 0.000 0.302 318 I C -1.131 174.840 176.117 -0.244 0.000 1.188 318 I CA -1.612 59.569 61.300 -0.198 0.000 1.014 318 I CB 2.857 40.743 38.000 -0.190 0.000 1.242 318 I HN 0.271 nan 8.210 nan 0.000 0.430 319 R N 3.695 123.984 120.500 -0.353 0.000 2.573 319 R HA 0.513 4.859 4.340 0.010 0.000 0.272 319 R C -1.182 174.788 176.300 -0.549 0.000 1.009 319 R CA -0.504 55.214 56.100 -0.636 0.000 1.059 319 R CB 0.518 30.109 30.300 -1.182 0.000 1.112 319 R HN 0.707 nan 8.270 nan 0.000 0.517 320 Y N -1.633 118.674 120.300 0.012 0.000 3.477 320 Y HA -0.265 4.292 4.550 0.011 0.000 0.216 320 Y C 0.266 176.169 175.900 0.006 0.000 1.296 320 Y CA -0.158 57.951 58.100 0.016 0.000 1.535 320 Y CB -2.302 36.145 38.460 -0.021 0.000 1.482 320 Y HN 0.659 nan 8.280 nan 0.000 0.597 321 M N 1.181 120.809 119.600 0.048 0.000 2.235 321 M HA -0.002 4.484 4.480 0.010 0.000 0.336 321 M C 1.236 177.609 176.300 0.121 0.000 1.146 321 M CA 1.259 56.524 55.300 -0.059 0.000 1.018 321 M CB 0.028 32.392 32.600 -0.395 0.000 1.694 321 M HN 0.585 nan 8.290 nan 0.000 0.451 322 H N 0.820 119.934 119.070 0.072 0.000 2.880 322 H HA -0.145 4.417 4.556 0.010 0.000 0.304 322 H C -0.726 174.687 175.328 0.143 0.000 1.259 322 H CA 0.276 56.407 56.048 0.138 0.000 1.153 322 H CB -1.486 28.370 29.762 0.157 0.000 1.395 322 H HN 0.792 nan 8.280 nan 0.000 0.420 323 S N -1.246 114.551 115.700 0.161 0.000 2.671 323 S HA 0.369 4.845 4.470 0.010 0.000 0.277 323 S C 0.628 175.108 174.600 -0.200 0.000 1.165 323 S CA -0.973 57.193 58.200 -0.057 0.000 0.822 323 S CB 2.111 65.294 63.200 -0.028 0.000 1.150 323 S HN 0.122 nan 8.310 nan 0.000 0.479 324 Q N 0.261 119.814 119.800 -0.411 0.000 2.488 324 Q HA 0.115 4.461 4.340 0.010 0.000 0.211 324 Q C 1.278 177.182 176.000 -0.160 0.000 0.967 324 Q CA 1.112 56.707 55.803 -0.346 0.000 0.926 324 Q CB -0.256 28.244 28.738 -0.397 0.000 0.992 324 Q HN 0.782 nan 8.270 nan 0.000 0.506 325 V N -2.866 116.977 119.914 -0.119 0.000 3.006 325 V HA 0.233 4.359 4.120 0.010 0.000 0.357 325 V C -0.245 175.879 176.094 0.050 0.000 1.377 325 V CA -0.652 61.607 62.300 -0.067 0.000 1.198 325 V CB -0.339 31.395 31.823 -0.147 0.000 1.216 325 V HN 0.064 nan 8.190 nan 0.000 0.520 326 E N 2.461 122.684 120.200 0.038 0.000 2.558 326 E HA 0.255 4.611 4.350 0.010 0.000 0.255 326 E C -0.455 176.115 176.600 -0.049 0.000 0.968 326 E CA 0.147 56.570 56.400 0.039 0.000 0.939 326 E CB 0.842 30.544 29.700 0.003 0.000 0.921 326 E HN 0.632 nan 8.360 nan 0.000 0.477 327 L N 0.694 121.873 121.223 -0.074 0.000 2.381 327 L HA 0.826 5.173 4.340 0.010 0.000 0.268 327 L C -0.945 175.716 176.870 -0.349 0.000 0.997 327 L CA -0.629 54.071 54.840 -0.234 0.000 0.818 327 L CB 1.944 43.961 42.059 -0.070 0.000 1.310 327 L HN 0.490 nan 8.230 nan 0.000 0.416 328 A N 1.880 124.330 122.820 -0.617 0.000 2.437 328 A HA 0.752 5.078 4.320 0.010 0.000 0.288 328 A C -1.531 175.850 177.584 -0.337 0.000 1.201 328 A CA -0.550 51.203 52.037 -0.473 0.000 0.795 328 A CB 1.186 19.922 19.000 -0.440 0.000 1.359 328 A HN 0.808 nan 8.150 nan 0.000 0.435 329 D N -0.242 120.119 120.400 -0.064 0.000 2.391 329 D HA 0.520 5.167 4.640 0.010 0.000 0.245 329 D C 1.016 177.464 176.300 0.246 0.000 1.069 329 D CA 0.266 54.341 54.000 0.125 0.000 0.831 329 D CB 2.072 42.907 40.800 0.058 0.000 1.204 329 D HN 0.508 nan 8.370 nan 0.000 0.503 330 A N 4.641 127.706 122.820 0.408 0.000 1.917 330 A HA -0.243 4.084 4.320 0.010 0.000 0.219 330 A C 1.959 179.620 177.584 0.128 0.000 1.182 330 A CA 1.449 53.648 52.037 0.270 0.000 0.633 330 A CB -0.196 18.995 19.000 0.318 0.000 0.819 330 A HN 0.660 nan 8.150 nan 0.000 0.448 331 R N 0.245 120.794 120.500 0.082 0.000 2.105 331 R HA -0.113 4.233 4.340 0.010 0.000 0.239 331 R C 1.632 177.939 176.300 0.011 0.000 1.135 331 R CA 1.612 57.714 56.100 0.002 0.000 0.967 331 R CB -0.469 29.773 30.300 -0.097 0.000 0.861 331 R HN 0.528 nan 8.270 nan 0.000 0.442 332 D N -0.031 120.383 120.400 0.023 0.000 2.117 332 D HA -0.106 4.540 4.640 0.010 0.000 0.198 332 D C 1.974 178.288 176.300 0.024 0.000 0.982 332 D CA 1.194 55.202 54.000 0.013 0.000 0.828 332 D CB -0.246 40.559 40.800 0.008 0.000 0.967 332 D HN 0.034 nan 8.370 nan 0.000 0.464 333 V N 1.481 121.429 119.914 0.056 0.000 2.287 333 V HA -0.269 3.857 4.120 0.010 0.000 0.248 333 V C 2.254 178.369 176.094 0.035 0.000 1.053 333 V CA 2.082 64.423 62.300 0.068 0.000 1.027 333 V CB -0.601 31.288 31.823 0.110 0.000 0.646 333 V HN 0.115 nan 8.190 nan 0.000 0.447 334 D N 0.580 120.995 120.400 0.026 0.000 2.092 334 D HA -0.212 4.434 4.640 0.010 0.000 0.193 334 D C 1.913 178.208 176.300 -0.009 0.000 0.994 334 D CA 1.683 55.688 54.000 0.008 0.000 0.828 334 D CB -0.324 40.487 40.800 0.018 0.000 0.963 334 D HN 0.332 nan 8.370 nan 0.000 0.450 335 N N -0.771 117.925 118.700 -0.006 0.000 2.364 335 N HA -0.081 4.666 4.740 0.010 0.000 0.183 335 N C 1.559 177.050 175.510 -0.031 0.000 1.022 335 N CA 1.126 54.166 53.050 -0.016 0.000 0.883 335 N CB -0.239 38.241 38.487 -0.012 0.000 0.965 335 N HN 0.317 nan 8.380 nan 0.000 0.438 336 T N 1.138 115.675 114.554 -0.028 0.000 2.896 336 T HA 0.118 4.475 4.350 0.010 0.000 0.263 336 T C 2.115 176.775 174.700 -0.066 0.000 1.050 336 T CA 0.321 62.397 62.100 -0.040 0.000 1.140 336 T CB 0.114 68.967 68.868 -0.025 0.000 0.877 336 T HN 0.163 nan 8.240 nan 0.000 0.457 337 I N 0.871 121.398 120.570 -0.072 0.000 2.226 337 I HA -0.175 4.002 4.170 0.010 0.000 0.245 337 I C 2.520 178.573 176.117 -0.105 0.000 1.100 337 I CA 1.314 62.551 61.300 -0.106 0.000 1.374 337 I CB -0.254 37.676 38.000 -0.117 0.000 1.057 337 I HN 0.190 nan 8.210 nan 0.000 0.413 338 K N 0.325 120.674 120.400 -0.085 0.000 2.002 338 K HA -0.217 4.109 4.320 0.010 0.000 0.209 338 K C 2.108 178.611 176.600 -0.162 0.000 1.048 338 K CA 1.365 57.592 56.287 -0.099 0.000 0.930 338 K CB -0.426 32.041 32.500 -0.055 0.000 0.714 338 K HN 0.110 nan 8.250 nan 0.000 0.438 339 L N 1.284 122.426 121.223 -0.135 0.000 2.046 339 L HA -0.131 4.216 4.340 0.010 0.000 0.208 339 L C 2.226 179.001 176.870 -0.158 0.000 1.077 339 L CA 1.808 56.552 54.840 -0.160 0.000 0.747 339 L CB -0.772 41.226 42.059 -0.101 0.000 0.896 339 L HN 0.163 nan 8.230 nan 0.000 0.432 340 A N -0.659 122.086 122.820 -0.125 0.000 1.908 340 A HA -0.271 4.055 4.320 0.010 0.000 0.218 340 A C 2.473 179.974 177.584 -0.138 0.000 1.181 340 A CA 2.060 54.028 52.037 -0.116 0.000 0.627 340 A CB -0.612 18.320 19.000 -0.114 0.000 0.818 340 A HN 0.512 nan 8.150 nan 0.000 0.445 341 K N -0.406 119.900 120.400 -0.156 0.000 1.984 341 K HA -0.071 4.255 4.320 0.010 0.000 0.209 341 K C 2.261 178.753 176.600 -0.180 0.000 1.046 341 K CA 1.223 57.417 56.287 -0.155 0.000 0.934 341 K CB -0.399 32.020 32.500 -0.136 0.000 0.717 341 K HN 0.326 nan 8.250 nan 0.000 0.438 342 A N 1.725 124.361 122.820 -0.306 0.000 1.892 342 A HA -0.189 4.137 4.320 0.010 0.000 0.218 342 A C 2.216 179.655 177.584 -0.242 0.000 1.188 342 A CA 1.674 53.408 52.037 -0.505 0.000 0.631 342 A CB -0.835 17.526 19.000 -1.065 0.000 0.822 342 A HN 0.370 nan 8.150 nan 0.000 0.447 343 L N -0.821 120.310 121.223 -0.153 0.000 2.042 343 L HA -0.212 4.134 4.340 0.010 0.000 0.210 343 L C 2.572 179.513 176.870 0.119 0.000 1.076 343 L CA 1.285 56.152 54.840 0.045 0.000 0.749 343 L CB -0.516 41.576 42.059 0.054 0.000 0.893 343 L HN 0.399 nan 8.230 nan 0.000 0.432 344 L N -0.806 120.417 121.223 -0.000 0.000 2.156 344 L HA -0.163 4.183 4.340 0.010 0.000 0.208 344 L C 2.364 179.253 176.870 0.033 0.000 1.095 344 L CA 1.121 55.945 54.840 -0.027 0.000 0.770 344 L CB -0.410 41.563 42.059 -0.143 0.000 0.914 344 L HN 0.296 nan 8.230 nan 0.000 0.439 345 E N -0.453 119.777 120.200 0.049 0.000 2.230 345 E HA -0.119 4.237 4.350 0.010 0.000 0.192 345 E C 1.854 178.545 176.600 0.151 0.000 0.987 345 E CA 0.439 56.908 56.400 0.115 0.000 0.841 345 E CB 0.183 29.932 29.700 0.082 0.000 0.783 345 E HN 0.384 nan 8.360 nan 0.000 0.481 346 E N 0.832 121.141 120.200 0.182 0.000 2.250 346 E HA 0.022 4.378 4.350 0.010 0.000 0.192 346 E C 1.234 178.062 176.600 0.379 0.000 0.986 346 E CA 0.061 56.640 56.400 0.298 0.000 0.849 346 E CB 0.044 29.939 29.700 0.324 0.000 0.797 346 E HN 0.310 nan 8.360 nan 0.000 0.482 347 L N 0.599 121.986 121.223 0.272 0.000 2.464 347 L HA 0.337 4.684 4.340 0.010 0.000 0.264 347 L C 0.159 177.016 176.870 -0.022 0.000 1.199 347 L CA -0.447 54.353 54.840 -0.067 0.000 0.818 347 L CB 0.522 42.482 42.059 -0.166 0.000 1.102 347 L HN -0.160 nan 8.230 nan 0.000 0.473 348 K N 0.434 120.774 120.400 -0.099 0.000 2.614 348 K HA 0.576 4.902 4.320 0.010 0.000 0.293 348 K C -3.085 173.487 176.600 -0.047 0.000 1.045 348 K CA -1.864 54.407 56.287 -0.027 0.000 0.880 348 K CB 0.577 33.074 32.500 -0.004 0.000 1.552 348 K HN 0.279 nan 8.250 nan 0.000 0.404 349 P HA 0.039 nan 4.420 nan 0.000 0.264 349 P C -0.805 176.422 177.300 -0.121 0.000 1.193 349 P CA 0.440 63.527 63.100 -0.022 0.000 0.763 349 P CB 0.227 31.925 31.700 -0.004 0.000 0.810 350 M N 0.062 119.524 119.600 -0.230 0.000 2.643 350 M HA 0.423 4.909 4.480 0.010 0.000 0.276 350 M C -1.523 174.436 176.300 -0.569 0.000 1.200 350 M CA -1.003 54.052 55.300 -0.409 0.000 0.863 350 M CB 2.056 34.330 32.600 -0.544 0.000 1.711 350 M HN 0.015 nan 8.290 nan 0.000 0.492 351 D N 1.221 121.374 120.400 -0.411 0.000 2.348 351 D HA 0.287 4.933 4.640 0.010 0.000 0.253 351 D C -0.687 175.368 176.300 -0.408 0.000 1.161 351 D CA 0.139 53.970 54.000 -0.281 0.000 0.876 351 D CB 0.650 41.370 40.800 -0.134 0.000 1.160 351 D HN 0.634 nan 8.370 nan 0.000 0.459 352 F N 1.025 120.959 119.950 -0.026 0.000 2.695 352 F HA 0.071 4.605 4.527 0.012 0.000 0.303 352 F C 1.394 177.188 175.800 -0.010 0.000 1.091 352 F CA -0.268 57.719 58.000 -0.020 0.000 1.300 352 F CB 0.392 39.375 39.000 -0.029 0.000 1.071 352 F HN 0.153 nan 8.300 nan 0.000 0.578 353 T N 5.012 119.636 114.554 0.116 0.000 2.792 353 T HA 0.021 4.377 4.350 0.010 0.000 0.286 353 T C -1.815 172.918 174.700 0.055 0.000 0.970 353 T CA -0.849 61.295 62.100 0.073 0.000 1.187 353 T CB 0.079 68.970 68.868 0.039 0.000 0.915 353 T HN -0.003 nan 8.240 nan 0.000 0.529 354 P HA 0.000 nan 4.420 nan 0.000 0.216 354 P CA 0.000 63.128 63.100 0.047 0.000 0.800 354 P CB 0.000 31.727 31.700 0.045 0.000 0.726