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 1od0_1_B DATA FIRST_RESID -2 DATA SEQUENCE HMASNVKKFP EGFLWGVATA SYQIEGSPLA DGAGMSIWHT FSHTPGNVKN DATA SEQUENCE GDTGDVACDH YNRWKEDIEI IEKLGVKAYR FSISWPRILP EGTGRVNQKG DATA SEQUENCE LDFYNRIIDT LLEKGITPFV TIYHWDLPFA LQLKGGWANR EIADWFAEYS DATA SEQUENCE RVLFENFGDR VKNWITLNEP WVVAIVGHLY GVHAPGMRDI YVAFRAVHNL DATA SEQUENCE LRAHARAVKV FRETVXDGKI GIVFNNGYFE PASEKEEDIR AVRFMHQFNN DATA SEQUENCE YPLFLNPIYR GDYPELVLEF AREYLPENYK DDMSEIQEKI DFVGLNYYSG DATA SEQUENCE HLVKFDPDAX AKVSFVERDL PKTAMGWEIV PEGIYWILKK VKEEYNPPEV DATA SEQUENCE YITENGAAFD DVVSEDGRVH DQNRIDYLKA HIGQAWKAIQ EGVPLKGYFV DATA SEQUENCE WSLLDNFEWA EGYSKRFGIV YVDYSTQKRI VKDSGYWYSN VVKNNGLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.320 175.328 -0.014 0.000 0.993 -2 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 -2 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 -1 M N 1.314 120.997 119.600 0.138 0.000 2.233 -1 M HA 0.549 5.008 4.480 -0.035 0.000 0.355 -1 M C -0.027 176.277 176.300 0.007 0.000 1.191 -1 M CA -0.419 54.910 55.300 0.049 0.000 1.101 -1 M CB 1.739 34.370 32.600 0.052 0.000 1.592 -1 M HN 0.628 nan 8.290 nan 0.000 0.461 0 A N 1.885 124.693 122.820 -0.019 0.000 2.515 0 A HA 0.131 4.430 4.320 -0.035 0.000 0.263 0 A C 0.847 178.410 177.584 -0.034 0.000 1.096 0 A CA 0.015 52.031 52.037 -0.035 0.000 0.769 0 A CB -0.016 18.957 19.000 -0.046 0.000 1.040 0 A HN 0.835 nan 8.150 nan 0.000 0.505 1 S N 1.563 117.244 115.700 -0.032 0.000 2.763 1 S HA 0.045 4.495 4.470 -0.035 0.000 0.237 1 S C 1.054 175.615 174.600 -0.065 0.000 0.966 1 S CA 0.335 58.517 58.200 -0.030 0.000 1.017 1 S CB -0.988 62.206 63.200 -0.011 0.000 0.780 1 S HN 0.935 nan 8.310 nan 0.000 0.476 2 N N -0.725 117.917 118.700 -0.096 0.000 2.082 2 N HA 0.088 4.807 4.740 -0.035 0.000 0.228 2 N C 0.088 175.465 175.510 -0.222 0.000 1.341 2 N CA -0.340 52.619 53.050 -0.152 0.000 0.873 2 N CB 0.386 38.804 38.487 -0.114 0.000 1.137 2 N HN 0.209 nan 8.380 nan 0.000 0.505 3 V N 0.054 119.854 119.914 -0.190 0.000 2.872 3 V HA 0.251 4.350 4.120 -0.035 0.000 0.307 3 V C -0.185 175.668 176.094 -0.403 0.000 1.072 3 V CA -0.081 62.085 62.300 -0.224 0.000 1.148 3 V CB 0.795 32.537 31.823 -0.135 0.000 0.954 3 V HN 0.146 nan 8.190 nan 0.000 0.490 4 K N 3.650 123.753 120.400 -0.497 0.000 2.626 4 K HA 0.420 4.719 4.320 -0.035 0.000 0.223 4 K C -0.560 175.806 176.600 -0.391 0.000 0.992 4 K CA -0.331 55.386 56.287 -0.950 0.000 1.024 4 K CB 1.293 32.848 32.500 -1.575 0.000 1.225 4 K HN 0.721 nan 8.250 nan 0.000 0.498 5 K N 2.111 122.474 120.400 -0.062 0.000 2.205 5 K HA 0.307 4.606 4.320 -0.035 0.000 0.279 5 K C -0.411 176.324 176.600 0.225 0.000 1.027 5 K CA -0.376 55.991 56.287 0.133 0.000 0.932 5 K CB 0.645 33.210 32.500 0.107 0.000 1.032 5 K HN 0.169 nan 8.250 nan 0.000 0.466 6 F N 2.646 122.678 119.950 0.138 0.000 2.380 6 F HA 0.292 4.794 4.527 -0.042 0.000 0.319 6 F C -1.533 174.285 175.800 0.030 0.000 1.113 6 F CA -2.101 55.898 58.000 -0.002 0.000 1.056 6 F CB 0.006 38.769 39.000 -0.394 0.000 1.289 6 F HN 0.391 nan 8.300 nan 0.000 0.515 7 P HA 0.181 nan 4.420 nan 0.000 0.269 7 P C -0.645 176.785 177.300 0.217 0.000 1.217 7 P CA -0.082 63.119 63.100 0.167 0.000 0.783 7 P CB 0.090 31.890 31.700 0.166 0.000 0.898 8 E N 0.740 121.032 120.200 0.155 0.000 2.414 8 E HA 0.367 4.696 4.350 -0.035 0.000 0.263 8 E C 1.403 178.095 176.600 0.152 0.000 1.000 8 E CA 0.083 56.570 56.400 0.145 0.000 0.914 8 E CB -1.036 nan 29.700 nan 0.000 0.948 8 E HN 0.896 nan 8.360 nan 0.000 0.444 9 G N 1.028 109.920 108.800 0.153 0.000 2.189 9 G HA2 -0.254 3.685 3.960 -0.035 0.000 0.267 9 G HA3 -0.254 3.685 3.960 -0.035 0.000 0.267 9 G C 0.330 175.299 174.900 0.115 0.000 0.975 9 G CA 0.260 45.435 45.100 0.124 0.000 0.644 9 G HN 1.270 nan 8.290 nan 0.000 0.537 10 F N 0.523 120.468 119.950 -0.007 0.000 2.623 10 F HA 0.363 4.871 4.527 -0.031 0.000 0.386 10 F C 0.754 176.394 175.800 -0.266 0.000 1.068 10 F CA -0.361 57.548 58.000 -0.152 0.000 1.265 10 F CB 0.384 39.275 39.000 -0.183 0.000 1.026 10 F HN 0.091 nan 8.300 nan 0.000 0.568 11 L N 7.971 128.732 121.223 -0.770 0.000 2.278 11 L HA 0.213 4.532 4.340 -0.035 0.000 0.287 11 L C -1.398 175.021 176.870 -0.753 0.000 1.072 11 L CA -0.227 54.286 54.840 -0.546 0.000 0.819 11 L CB -0.028 41.798 42.059 -0.388 0.000 1.176 11 L HN 0.537 nan 8.230 nan 0.000 0.435 12 W N 4.766 125.940 121.300 -0.210 0.000 2.316 12 W HA 0.654 5.298 4.660 -0.028 0.000 0.308 12 W C 0.634 177.021 176.519 -0.221 0.000 1.106 12 W CA -0.400 56.864 57.345 -0.135 0.000 1.262 12 W CB 1.630 31.022 29.460 -0.113 0.000 1.233 12 W HN 0.700 nan 8.180 nan 0.000 0.447 13 G N 1.243 109.948 108.800 -0.158 0.000 2.714 13 G HA2 0.740 4.679 3.960 -0.035 0.000 0.292 13 G HA3 0.740 4.679 3.960 -0.035 0.000 0.292 13 G C -1.194 173.859 174.900 0.254 0.000 1.308 13 G CA -0.936 44.029 45.100 -0.225 0.000 0.964 13 G HN 0.517 nan 8.290 nan 0.000 0.484 14 V N -2.850 117.303 119.914 0.397 0.000 2.960 14 V HA 0.967 5.066 4.120 -0.035 0.000 0.315 14 V C 0.025 176.397 176.094 0.463 0.000 1.087 14 V CA -0.910 61.603 62.300 0.355 0.000 0.982 14 V CB 1.291 33.246 31.823 0.220 0.000 1.039 14 V HN 1.609 nan 8.190 nan 0.000 0.437 15 A N 2.055 125.027 122.820 0.253 0.000 2.401 15 A HA 1.020 5.319 4.320 -0.035 0.000 0.310 15 A C -0.066 177.415 177.584 -0.172 0.000 1.075 15 A CA -0.002 52.133 52.037 0.164 0.000 0.746 15 A CB 1.913 21.081 19.000 0.280 0.000 1.277 15 A HN 1.759 nan 8.150 nan 0.000 0.425 16 T N -1.815 112.689 114.554 -0.083 0.000 2.804 16 T HA 0.898 5.227 4.350 -0.035 0.000 0.290 16 T C -0.387 174.325 174.700 0.019 0.000 1.099 16 T CA -0.200 61.737 62.100 -0.272 0.000 1.011 16 T CB 1.589 70.380 68.868 -0.129 0.000 1.291 16 T HN 2.135 nan 8.240 nan 0.000 0.523 17 A N 0.432 123.230 122.820 -0.036 0.000 2.449 17 A HA 0.715 5.015 4.320 -0.035 0.000 0.302 17 A C 1.169 178.717 177.584 -0.059 0.000 1.048 17 A CA -0.130 51.776 52.037 -0.219 0.000 0.708 17 A CB 1.457 19.998 19.000 -0.765 0.000 1.274 17 A HN 1.433 nan 8.150 nan 0.000 0.410 18 S N 1.146 116.891 115.700 0.075 0.000 2.353 18 S HA -0.274 4.175 4.470 -0.035 0.000 0.222 18 S C 1.680 176.380 174.600 0.167 0.000 1.035 18 S CA 2.147 60.481 58.200 0.224 0.000 1.025 18 S CB -0.813 62.618 63.200 0.385 0.000 0.902 18 S HN 1.016 nan 8.310 nan 0.000 0.440 19 Y N 2.446 122.784 120.300 0.063 0.000 2.352 19 Y HA 0.045 4.574 4.550 -0.035 0.000 0.292 19 Y C 2.562 178.388 175.900 -0.123 0.000 1.136 19 Y CA 1.413 59.528 58.100 0.024 0.000 1.227 19 Y CB -0.382 38.148 38.460 0.118 0.000 0.991 19 Y HN 0.379 nan 8.280 nan 0.000 0.545 20 Q N -0.447 119.221 119.800 -0.220 0.000 2.245 20 Q HA -0.034 4.285 4.340 -0.035 0.000 0.201 20 Q C 1.857 177.778 176.000 -0.131 0.000 0.955 20 Q CA 1.765 57.397 55.803 -0.286 0.000 0.870 20 Q CB 0.095 28.612 28.738 -0.369 0.000 0.945 20 Q HN 0.760 nan 8.270 nan 0.000 0.461 21 I N -4.195 116.321 120.570 -0.091 0.000 4.244 21 I HA 0.145 4.294 4.170 -0.035 0.000 0.318 21 I C 1.519 177.677 176.117 0.069 0.000 1.282 21 I CA 0.034 61.328 61.300 -0.009 0.000 1.276 21 I CB 0.218 38.174 38.000 -0.074 0.000 1.183 21 I HN -0.139 nan 8.210 nan 0.000 0.431 22 E N 2.491 122.728 120.200 0.062 0.000 2.072 22 E HA 0.195 4.525 4.350 -0.035 0.000 0.190 22 E C 1.419 178.071 176.600 0.088 0.000 0.982 22 E CA 0.787 57.295 56.400 0.180 0.000 0.803 22 E CB -0.226 29.597 29.700 0.204 0.000 0.755 22 E HN 0.616 nan 8.360 nan 0.000 0.453 23 G N 0.844 109.604 108.800 -0.067 0.000 2.749 23 G HA2 -0.334 3.605 3.960 -0.035 0.000 0.242 23 G HA3 -0.334 3.605 3.960 -0.035 0.000 0.242 23 G C 0.132 174.939 174.900 -0.155 0.000 1.364 23 G CA -0.154 44.883 45.100 -0.105 0.000 0.888 23 G HN 0.282 nan 8.290 nan 0.000 0.566 24 S N -0.346 115.259 115.700 -0.158 0.000 3.559 24 S HA -0.168 4.281 4.470 -0.035 0.000 0.369 24 S C -0.369 174.014 174.600 -0.361 0.000 0.987 24 S CA 1.395 59.422 58.200 -0.289 0.000 1.187 24 S CB -0.805 62.120 63.200 -0.459 0.000 0.914 24 S HN 1.001 nan 8.310 nan 0.000 0.480 25 P HA -0.049 nan 4.420 nan 0.000 0.220 25 P C 0.888 178.079 177.300 -0.181 0.000 1.148 25 P CA 0.985 64.023 63.100 -0.103 0.000 0.803 25 P CB -0.003 31.743 31.700 0.076 0.000 0.782 26 L N -1.659 119.434 121.223 -0.217 0.000 2.769 26 L HA 0.360 4.679 4.340 -0.035 0.000 0.240 26 L C 1.120 177.884 176.870 -0.177 0.000 1.163 26 L CA -0.639 54.080 54.840 -0.202 0.000 0.962 26 L CB -0.255 41.675 42.059 -0.215 0.000 1.258 26 L HN -0.181 nan 8.230 nan 0.000 0.513 27 A N 0.061 122.724 122.820 -0.261 0.000 2.445 27 A HA 0.149 4.448 4.320 -0.035 0.000 0.242 27 A C 0.507 178.018 177.584 -0.122 0.000 1.075 27 A CA -0.076 51.826 52.037 -0.225 0.000 0.777 27 A CB -0.004 18.753 19.000 -0.404 0.000 1.013 27 A HN 0.519 nan 8.150 nan 0.000 0.493 28 D N 0.669 121.055 120.400 -0.023 0.000 2.689 28 D HA -0.192 4.427 4.640 -0.035 0.000 0.237 28 D C 0.959 177.276 176.300 0.029 0.000 1.148 28 D CA 2.233 56.255 54.000 0.037 0.000 0.656 28 D CB -1.528 39.340 40.800 0.114 0.000 1.050 28 D HN 1.959 nan 8.370 nan 0.000 0.426 29 G N -1.417 107.383 108.800 0.001 0.000 2.143 29 G HA2 -0.121 3.819 3.960 -0.035 0.000 0.249 29 G HA3 -0.121 3.819 3.960 -0.035 0.000 0.249 29 G C 0.501 175.406 174.900 0.008 0.000 0.981 29 G CA 0.682 45.787 45.100 0.008 0.000 0.665 29 G HN 1.214 nan 8.290 nan 0.000 0.528 30 A N 0.141 122.953 122.820 -0.013 0.000 2.425 30 A HA 0.690 4.989 4.320 -0.035 0.000 0.249 30 A C 1.209 178.777 177.584 -0.026 0.000 1.084 30 A CA 0.888 52.924 52.037 -0.002 0.000 0.781 30 A CB 0.479 19.458 19.000 -0.035 0.000 1.019 30 A HN 1.763 nan 8.150 nan 0.000 0.490 31 G N 1.169 109.967 108.800 -0.003 0.000 2.539 31 G HA2 0.477 4.416 3.960 -0.035 0.000 0.258 31 G HA3 0.477 4.416 3.960 -0.035 0.000 0.258 31 G C 0.253 175.128 174.900 -0.042 0.000 1.202 31 G CA -0.816 44.269 45.100 -0.025 0.000 0.851 31 G HN 0.754 nan 8.290 nan 0.000 0.556 32 M N 0.879 120.440 119.600 -0.064 0.000 2.245 32 M HA 0.197 4.656 4.480 -0.035 0.000 0.330 32 M C 0.972 177.304 176.300 0.054 0.000 1.098 32 M CA 0.026 55.271 55.300 -0.091 0.000 1.172 32 M CB 0.930 33.441 32.600 -0.149 0.000 1.467 32 M HN 0.637 nan 8.290 nan 0.000 0.454 33 S N 1.885 117.651 115.700 0.110 0.000 2.718 33 S HA 0.471 4.920 4.470 -0.035 0.000 0.300 33 S C 0.880 175.609 174.600 0.215 0.000 1.117 33 S CA -1.012 57.294 58.200 0.177 0.000 1.002 33 S CB 0.838 64.169 63.200 0.218 0.000 1.092 33 S HN 0.803 nan 8.310 nan 0.000 0.542 34 I N -2.884 117.818 120.570 0.221 0.000 2.614 34 I HA 0.091 4.240 4.170 -0.035 0.000 0.258 34 I C 1.534 177.675 176.117 0.041 0.000 1.189 34 I CA 0.764 62.168 61.300 0.173 0.000 1.462 34 I CB -0.328 37.725 38.000 0.088 0.000 1.092 34 I HN 0.631 nan 8.210 nan 0.000 0.442 35 W N 1.013 122.317 121.300 0.008 0.000 2.476 35 W HA -0.033 4.606 4.660 -0.034 0.000 0.281 35 W C 2.665 179.154 176.519 -0.050 0.000 1.230 35 W CA 1.400 58.675 57.345 -0.117 0.000 1.287 35 W CB -0.287 28.853 29.460 -0.534 0.000 1.108 35 W HN 0.281 nan 8.180 nan 0.000 0.567 36 H N -0.068 119.070 119.070 0.112 0.000 2.293 36 H HA -0.198 4.337 4.556 -0.035 0.000 0.300 36 H C 2.372 177.829 175.328 0.215 0.000 1.082 36 H CA 3.122 59.332 56.048 0.270 0.000 1.308 36 H CB -0.307 29.558 29.762 0.170 0.000 1.375 36 H HN -0.012 nan 8.280 nan 0.000 0.495 37 T N -2.173 112.436 114.554 0.092 0.000 2.857 37 T HA -0.170 4.159 4.350 -0.035 0.000 0.266 37 T C 1.986 176.697 174.700 0.018 0.000 1.048 37 T CA 1.066 63.121 62.100 -0.075 0.000 1.139 37 T CB -0.800 67.884 68.868 -0.306 0.000 0.874 37 T HN 0.329 nan 8.240 nan 0.000 0.455 38 F N 3.299 123.192 119.950 -0.094 0.000 2.113 38 F HA -0.068 4.438 4.527 -0.035 0.000 0.297 38 F C 2.678 178.447 175.800 -0.050 0.000 1.103 38 F CA 1.691 59.597 58.000 -0.156 0.000 1.248 38 F CB -0.410 38.322 39.000 -0.447 0.000 0.999 38 F HN 0.312 nan 8.300 nan 0.000 0.475 39 S N -1.596 114.211 115.700 0.177 0.000 2.453 39 S HA -0.161 4.288 4.470 -0.035 0.000 0.231 39 S C 1.693 176.230 174.600 -0.105 0.000 1.005 39 S CA 0.940 59.221 58.200 0.135 0.000 0.949 39 S CB -0.956 62.490 63.200 0.411 0.000 0.774 39 S HN 0.546 nan 8.310 nan 0.000 0.510 40 H N 1.191 120.181 119.070 -0.133 0.000 2.533 40 H HA 0.211 4.746 4.556 -0.035 0.000 0.271 40 H C -0.188 175.046 175.328 -0.155 0.000 1.000 40 H CA 0.505 56.446 56.048 -0.177 0.000 1.149 40 H CB 0.077 29.655 29.762 -0.307 0.000 1.375 40 H HN 0.368 nan 8.280 nan 0.000 0.582 41 T N 3.520 118.009 114.554 -0.108 0.000 2.743 41 T HA 0.198 4.527 4.350 -0.035 0.000 0.293 41 T C -2.334 172.269 174.700 -0.163 0.000 0.945 41 T CA -1.400 60.614 62.100 -0.144 0.000 1.030 41 T CB 1.667 70.405 68.868 -0.218 0.000 0.912 41 T HN 0.075 nan 8.240 nan 0.000 0.483 42 P HA 0.252 nan 4.420 nan 0.000 0.264 42 P C 1.027 178.267 177.300 -0.100 0.000 1.193 42 P CA 0.734 63.783 63.100 -0.084 0.000 0.763 42 P CB 0.380 32.048 31.700 -0.053 0.000 0.810 43 G N 3.042 111.792 108.800 -0.085 0.000 2.176 43 G HA2 -0.258 3.681 3.960 -0.035 0.000 0.232 43 G HA3 -0.258 3.681 3.960 -0.035 0.000 0.232 43 G C 1.158 175.998 174.900 -0.100 0.000 0.986 43 G CA -0.030 45.028 45.100 -0.070 0.000 0.643 43 G HN 0.465 nan 8.290 nan 0.000 0.522 44 N N -0.352 118.227 118.700 -0.202 0.000 2.368 44 N HA 0.206 4.925 4.740 -0.035 0.000 0.176 44 N C 0.725 176.206 175.510 -0.049 0.000 1.021 44 N CA 1.422 54.278 53.050 -0.322 0.000 0.888 44 N CB 0.376 38.239 38.487 -1.040 0.000 0.995 44 N HN 0.446 nan 8.380 nan 0.000 0.437 45 V N 0.984 120.912 119.914 0.024 0.000 2.735 45 V HA 0.245 4.344 4.120 -0.035 0.000 0.310 45 V C 0.351 176.510 176.094 0.108 0.000 1.061 45 V CA -1.298 61.102 62.300 0.168 0.000 0.913 45 V CB 2.665 34.674 31.823 0.309 0.000 1.005 45 V HN -0.077 nan 8.190 nan 0.000 0.428 46 K N 3.192 123.653 120.400 0.103 0.000 2.511 46 K HA -0.015 4.284 4.320 -0.035 0.000 0.280 46 K C 0.577 177.219 176.600 0.070 0.000 1.008 46 K CA 0.576 56.905 56.287 0.069 0.000 1.050 46 K CB -0.020 32.510 32.500 0.050 0.000 0.889 46 K HN 0.827 nan 8.250 nan 0.000 0.484 47 N N 1.657 120.388 118.700 0.053 0.000 2.753 47 N HA -0.206 4.513 4.740 -0.035 0.000 0.251 47 N C 0.557 176.096 175.510 0.049 0.000 1.097 47 N CA 1.271 54.351 53.050 0.050 0.000 0.786 47 N CB -1.548 36.976 38.487 0.061 0.000 1.137 47 N HN 1.004 nan 8.380 nan 0.000 0.566 48 G N -0.341 108.484 108.800 0.043 0.000 2.203 48 G HA2 -0.330 3.609 3.960 -0.035 0.000 0.263 48 G HA3 -0.330 3.609 3.960 -0.035 0.000 0.263 48 G C -0.160 174.765 174.900 0.042 0.000 1.012 48 G CA 0.628 45.740 45.100 0.020 0.000 0.749 48 G HN 0.545 nan 8.290 nan 0.000 0.512 49 D N 0.432 120.910 120.400 0.131 0.000 2.400 49 D HA 0.508 5.127 4.640 -0.035 0.000 0.238 49 D C 1.167 177.568 176.300 0.169 0.000 1.157 49 D CA 1.353 55.483 54.000 0.216 0.000 0.889 49 D CB 1.126 42.129 40.800 0.338 0.000 1.199 49 D HN 0.642 nan 8.370 nan 0.000 0.436 50 T N -3.273 111.279 114.554 -0.004 0.000 2.778 50 T HA 0.593 4.922 4.350 -0.035 0.000 0.293 50 T C 0.626 174.970 174.700 -0.593 0.000 1.144 50 T CA -0.847 61.075 62.100 -0.297 0.000 1.010 50 T CB 1.428 70.078 68.868 -0.363 0.000 1.325 50 T HN 0.189 nan 8.240 nan 0.000 0.515 51 G N -0.185 108.205 108.800 -0.684 0.000 3.518 51 G HA2 0.240 4.179 3.960 -0.035 0.000 0.273 51 G HA3 0.240 4.179 3.960 -0.035 0.000 0.273 51 G C 0.412 175.093 174.900 -0.365 0.000 1.199 51 G CA -0.235 44.342 45.100 -0.872 0.000 0.899 51 G HN 0.704 nan 8.290 nan 0.000 0.533 52 D N 0.256 120.589 120.400 -0.113 0.000 2.123 52 D HA -0.108 4.511 4.640 -0.035 0.000 0.196 52 D C 2.436 178.702 176.300 -0.056 0.000 0.992 52 D CA 1.023 55.029 54.000 0.011 0.000 0.833 52 D CB 0.338 41.186 40.800 0.081 0.000 0.954 52 D HN 0.272 nan 8.370 nan 0.000 0.455 53 V N -0.335 119.528 119.914 -0.086 0.000 2.743 53 V HA 0.340 4.439 4.120 -0.035 0.000 0.237 53 V C 1.429 177.479 176.094 -0.073 0.000 1.113 53 V CA 0.691 62.945 62.300 -0.077 0.000 1.141 53 V CB -0.308 31.459 31.823 -0.093 0.000 0.873 53 V HN 0.331 nan 8.190 nan 0.000 0.486 54 A N 0.123 122.885 122.820 -0.097 0.000 5.295 54 A HA -0.377 3.922 4.320 -0.035 0.000 0.313 54 A C 1.389 179.019 177.584 0.077 0.000 1.912 54 A CA 1.908 53.962 52.037 0.030 0.000 0.714 54 A CB -2.036 16.967 19.000 0.006 0.000 1.319 54 A HN 0.689 nan 8.150 nan 0.000 0.375 55 C N -0.093 119.296 119.300 0.149 0.000 2.855 55 C HA 0.494 4.933 4.460 -0.035 0.000 0.279 55 C C 0.901 175.969 174.990 0.129 0.000 1.270 55 C CA 0.921 60.038 59.018 0.164 0.000 1.702 55 C CB -0.846 26.984 27.740 0.150 0.000 1.949 55 C HN 1.135 nan 8.230 nan 0.000 0.618 56 D N 0.643 121.114 120.400 0.117 0.000 2.751 56 D HA -0.277 4.342 4.640 -0.035 0.000 0.233 56 D C 0.610 177.028 176.300 0.196 0.000 1.149 56 D CA 1.055 55.130 54.000 0.126 0.000 0.682 56 D CB -1.636 39.209 40.800 0.075 0.000 1.068 56 D HN 0.774 nan 8.370 nan 0.000 0.429 57 H N -1.519 117.645 119.070 0.157 0.000 2.521 57 H HA -0.083 4.452 4.556 -0.035 0.000 0.286 57 H C 1.696 177.257 175.328 0.390 0.000 1.034 57 H CA 1.585 57.771 56.048 0.231 0.000 1.278 57 H CB -0.110 29.783 29.762 0.218 0.000 1.386 57 H HN 0.450 nan 8.280 nan 0.000 0.567 58 Y N 0.548 120.997 120.300 0.249 0.000 2.256 58 Y HA -0.202 4.327 4.550 -0.035 0.000 0.288 58 Y C 1.531 177.575 175.900 0.240 0.000 1.155 58 Y CA 1.774 59.910 58.100 0.061 0.000 1.203 58 Y CB -0.027 38.310 38.460 -0.206 0.000 0.980 58 Y HN 0.356 nan 8.280 nan 0.000 0.530 59 N N -0.537 118.299 118.700 0.226 0.000 2.454 59 N HA 0.052 4.771 4.740 -0.035 0.000 0.177 59 N C 0.849 176.354 175.510 -0.007 0.000 1.049 59 N CA 0.614 53.743 53.050 0.131 0.000 0.887 59 N CB 0.029 38.569 38.487 0.087 0.000 1.095 59 N HN 0.368 nan 8.380 nan 0.000 0.446 60 R N 1.115 121.588 120.500 -0.045 0.000 2.515 60 R HA 0.137 4.456 4.340 -0.035 0.000 0.294 60 R C 1.437 177.518 176.300 -0.365 0.000 1.021 60 R CA -0.308 55.666 56.100 -0.211 0.000 1.081 60 R CB -0.124 30.120 30.300 -0.092 0.000 1.263 60 R HN 0.364 nan 8.270 nan 0.000 0.557 61 W N 1.595 122.613 121.300 -0.470 0.000 2.338 61 W HA -0.180 4.458 4.660 -0.035 0.000 0.304 61 W C 1.248 177.538 176.519 -0.383 0.000 1.212 61 W CA 0.772 57.639 57.345 -0.795 0.000 1.264 61 W CB -0.749 28.240 29.460 -0.786 0.000 1.142 61 W HN 0.028 nan 8.180 nan 0.000 0.512 62 K N 1.394 121.101 120.400 -1.155 0.000 2.026 62 K HA -0.228 4.071 4.320 -0.035 0.000 0.208 62 K C 2.587 178.925 176.600 -0.436 0.000 1.048 62 K CA 2.868 58.627 56.287 -0.879 0.000 0.929 62 K CB -0.398 31.387 32.500 -1.193 0.000 0.713 62 K HN 0.223 nan 8.250 nan 0.000 0.439 63 E N 1.685 121.645 120.200 -0.400 0.000 2.058 63 E HA -0.247 4.082 4.350 -0.035 0.000 0.194 63 E C 1.695 178.194 176.600 -0.167 0.000 0.997 63 E CA 1.930 58.189 56.400 -0.236 0.000 0.801 63 E CB -0.879 28.703 29.700 -0.197 0.000 0.746 63 E HN 0.445 nan 8.360 nan 0.000 0.450 64 D N 0.095 120.406 120.400 -0.148 0.000 2.123 64 D HA -0.093 4.526 4.640 -0.035 0.000 0.196 64 D C 2.032 178.260 176.300 -0.120 0.000 0.992 64 D CA 1.257 55.213 54.000 -0.073 0.000 0.833 64 D CB -0.252 40.598 40.800 0.083 0.000 0.954 64 D HN 0.556 nan 8.370 nan 0.000 0.455 65 I N 0.928 121.418 120.570 -0.132 0.000 2.252 65 I HA -0.203 3.947 4.170 -0.035 0.000 0.245 65 I C 2.167 178.215 176.117 -0.115 0.000 1.102 65 I CA 0.941 62.150 61.300 -0.152 0.000 1.385 65 I CB -0.248 37.701 38.000 -0.085 0.000 1.064 65 I HN -0.030 nan 8.210 nan 0.000 0.414 66 E N 0.984 121.116 120.200 -0.113 0.000 2.160 66 E HA -0.214 4.116 4.350 -0.035 0.000 0.195 66 E C 2.257 178.814 176.600 -0.072 0.000 0.991 66 E CA 1.188 57.534 56.400 -0.089 0.000 0.810 66 E CB -0.076 29.562 29.700 -0.105 0.000 0.742 66 E HN 0.526 nan 8.360 nan 0.000 0.466 67 I N 0.872 121.393 120.570 -0.081 0.000 2.252 67 I HA -0.265 3.884 4.170 -0.035 0.000 0.245 67 I C 2.318 178.403 176.117 -0.053 0.000 1.102 67 I CA 1.024 62.286 61.300 -0.064 0.000 1.385 67 I CB -0.280 37.678 38.000 -0.070 0.000 1.064 67 I HN 0.134 nan 8.210 nan 0.000 0.414 68 I N 0.707 121.232 120.570 -0.075 0.000 2.179 68 I HA -0.315 3.834 4.170 -0.035 0.000 0.242 68 I C 2.678 178.784 176.117 -0.018 0.000 1.088 68 I CA 1.631 62.900 61.300 -0.050 0.000 1.357 68 I CB -0.563 37.371 38.000 -0.111 0.000 1.051 68 I HN 0.350 nan 8.210 nan 0.000 0.409 69 E N 1.621 121.803 120.200 -0.029 0.000 2.051 69 E HA -0.244 4.085 4.350 -0.035 0.000 0.192 69 E C 2.393 178.989 176.600 -0.008 0.000 0.991 69 E CA 1.662 58.055 56.400 -0.012 0.000 0.799 69 E CB 0.064 29.753 29.700 -0.018 0.000 0.748 69 E HN 0.163 nan 8.360 nan 0.000 0.449 70 K N 0.327 120.720 120.400 -0.013 0.000 2.074 70 K HA -0.089 4.210 4.320 -0.035 0.000 0.209 70 K C 2.143 178.749 176.600 0.010 0.000 1.048 70 K CA 1.471 57.758 56.287 -0.001 0.000 0.926 70 K CB -0.605 31.895 32.500 -0.000 0.000 0.713 70 K HN 0.364 nan 8.250 nan 0.000 0.444 71 L N -0.756 120.471 121.223 0.007 0.000 2.552 71 L HA 0.150 4.470 4.340 -0.035 0.000 0.227 71 L C 1.692 178.555 176.870 -0.012 0.000 1.146 71 L CA 0.767 55.615 54.840 0.013 0.000 0.858 71 L CB -0.541 41.535 42.059 0.028 0.000 0.969 71 L HN 0.613 nan 8.230 nan 0.000 0.451 72 G N 0.435 109.230 108.800 -0.008 0.000 2.168 72 G HA2 -0.273 3.666 3.960 -0.035 0.000 0.257 72 G HA3 -0.273 3.666 3.960 -0.035 0.000 0.257 72 G C 0.370 175.264 174.900 -0.010 0.000 0.997 72 G CA 0.253 45.343 45.100 -0.017 0.000 0.708 72 G HN 0.154 nan 8.290 nan 0.000 0.520 73 V N -0.208 119.720 119.914 0.022 0.000 2.763 73 V HA 0.448 4.547 4.120 -0.035 0.000 0.306 73 V C 1.723 177.872 176.094 0.092 0.000 1.059 73 V CA 1.771 64.116 62.300 0.075 0.000 1.138 73 V CB 0.944 32.867 31.823 0.165 0.000 0.940 73 V HN 0.748 nan 8.190 nan 0.000 0.489 74 K N 2.356 122.824 120.400 0.112 0.000 2.361 74 K HA 0.706 5.005 4.320 -0.035 0.000 0.194 74 K C 0.582 177.255 176.600 0.122 0.000 1.032 74 K CA 0.849 57.199 56.287 0.105 0.000 1.048 74 K CB 0.425 32.989 32.500 0.107 0.000 0.842 74 K HN 1.147 nan 8.250 nan 0.000 0.526 75 A N -0.093 122.805 122.820 0.129 0.000 2.455 75 A HA 0.636 4.935 4.320 -0.035 0.000 0.300 75 A C -1.872 175.957 177.584 0.409 0.000 1.040 75 A CA -0.605 51.560 52.037 0.213 0.000 0.697 75 A CB 1.034 20.032 19.000 -0.005 0.000 1.265 75 A HN 0.450 nan 8.150 nan 0.000 0.407 76 Y N 2.136 122.644 120.300 0.347 0.000 2.338 76 Y HA 0.565 5.094 4.550 -0.035 0.000 0.328 76 Y C 0.088 176.252 175.900 0.440 0.000 0.965 76 Y CA -1.081 57.241 58.100 0.370 0.000 1.208 76 Y CB 1.127 39.752 38.460 0.275 0.000 1.132 76 Y HN 0.754 nan 8.280 nan 0.000 0.469 77 R N 7.483 128.072 120.500 0.148 0.000 2.202 77 R HA 0.520 4.839 4.340 -0.035 0.000 0.334 77 R C -1.695 174.386 176.300 -0.364 0.000 1.036 77 R CA -0.240 55.722 56.100 -0.229 0.000 0.878 77 R CB 0.171 30.154 30.300 -0.529 0.000 1.067 77 R HN 0.584 nan 8.270 nan 0.000 0.457 78 F N 0.842 120.456 119.950 -0.560 0.000 2.626 78 F HA 0.604 5.109 4.527 -0.036 0.000 0.311 78 F C -1.158 174.516 175.800 -0.210 0.000 1.088 78 F CA -1.080 56.637 58.000 -0.473 0.000 0.949 78 F CB 1.354 39.898 39.000 -0.760 0.000 1.322 78 F HN 0.412 nan 8.300 nan 0.000 0.461 79 S N 1.513 117.227 115.700 0.022 0.000 2.664 79 S HA 0.817 5.266 4.470 -0.035 0.000 0.304 79 S C -0.932 173.728 174.600 0.099 0.000 1.099 79 S CA -0.779 57.418 58.200 -0.004 0.000 1.003 79 S CB 1.681 64.948 63.200 0.112 0.000 1.092 79 S HN 0.734 nan 8.310 nan 0.000 0.525 80 I N 1.747 122.317 120.570 -0.000 0.000 2.377 80 I HA 0.311 4.460 4.170 -0.035 0.000 0.293 80 I C 0.257 176.516 176.117 0.237 0.000 0.987 80 I CA -0.560 60.643 61.300 -0.162 0.000 1.185 80 I CB 1.989 39.810 38.000 -0.298 0.000 1.341 80 I HN 0.716 nan 8.210 nan 0.000 0.455 81 S N 6.182 122.107 115.700 0.374 0.000 2.414 81 S HA 0.002 4.451 4.470 -0.035 0.000 0.290 81 S C 0.843 175.721 174.600 0.462 0.000 1.160 81 S CA -0.368 58.112 58.200 0.467 0.000 1.069 81 S CB 0.116 63.615 63.200 0.498 0.000 1.012 81 S HN 0.683 nan 8.310 nan 0.000 0.510 82 W N 7.647 129.050 121.300 0.171 0.000 2.302 82 W HA -0.075 4.565 4.660 -0.035 0.000 0.320 82 W C -1.404 175.072 176.519 -0.072 0.000 1.241 82 W CA 1.389 58.610 57.345 -0.206 0.000 1.264 82 W CB -1.766 27.464 29.460 -0.383 0.000 1.154 82 W HN 0.606 nan 8.180 nan 0.000 0.483 83 P HA -0.124 nan 4.420 nan 0.000 0.230 83 P C 1.460 178.867 177.300 0.180 0.000 1.158 83 P CA 1.516 64.700 63.100 0.140 0.000 0.769 83 P CB -0.332 31.418 31.700 0.083 0.000 0.807 84 R N -0.887 119.776 120.500 0.272 0.000 2.193 84 R HA 0.052 4.371 4.340 -0.035 0.000 0.213 84 R C 1.804 178.288 176.300 0.307 0.000 1.055 84 R CA 0.702 56.972 56.100 0.283 0.000 0.995 84 R CB -0.132 30.418 30.300 0.416 0.000 0.893 84 R HN 0.194 nan 8.270 nan 0.000 0.459 85 I N -0.038 120.735 120.570 0.338 0.000 2.729 85 I HA 0.035 4.184 4.170 -0.035 0.000 0.256 85 I C 0.605 176.864 176.117 0.237 0.000 1.115 85 I CA 0.846 62.336 61.300 0.317 0.000 1.446 85 I CB -0.171 38.062 38.000 0.389 0.000 1.176 85 I HN -0.034 nan 8.210 nan 0.000 0.446 86 L N 2.529 123.904 121.223 0.253 0.000 2.401 86 L HA 0.319 4.638 4.340 -0.035 0.000 0.263 86 L C -1.605 175.329 176.870 0.107 0.000 1.004 86 L CA -1.196 53.756 54.840 0.186 0.000 0.881 86 L CB 1.597 43.806 42.059 0.250 0.000 1.219 86 L HN -0.137 nan 8.230 nan 0.000 0.441 87 P HA -0.187 nan 4.420 nan 0.000 0.217 87 P C 0.594 177.868 177.300 -0.044 0.000 1.148 87 P CA 1.391 64.501 63.100 0.017 0.000 0.828 87 P CB 0.407 32.117 31.700 0.016 0.000 0.783 88 E N -1.842 118.321 120.200 -0.061 0.000 2.476 88 E HA 0.215 4.544 4.350 -0.035 0.000 0.196 88 E C 1.644 178.110 176.600 -0.224 0.000 1.029 88 E CA 0.509 56.832 56.400 -0.129 0.000 0.896 88 E CB -0.202 29.436 29.700 -0.104 0.000 1.012 88 E HN 0.275 nan 8.360 nan 0.000 0.475 89 G N 1.425 110.103 108.800 -0.203 0.000 2.579 89 G HA2 -0.318 3.621 3.960 -0.035 0.000 0.222 89 G HA3 -0.318 3.621 3.960 -0.035 0.000 0.222 89 G C 0.773 175.706 174.900 0.055 0.000 1.201 89 G CA 0.687 45.613 45.100 -0.290 0.000 0.710 89 G HN 0.483 nan 8.290 nan 0.000 0.516 90 T N -2.668 111.852 114.554 -0.057 0.000 2.888 90 T HA 0.840 5.169 4.350 -0.035 0.000 0.288 90 T C 1.404 176.114 174.700 0.016 0.000 1.063 90 T CA 0.852 62.971 62.100 0.032 0.000 1.010 90 T CB 1.831 70.675 68.868 -0.039 0.000 1.214 90 T HN 2.326 nan 8.240 nan 0.000 0.533 91 G N 1.042 109.864 108.800 0.037 0.000 2.652 91 G HA2 -0.224 3.715 3.960 -0.035 0.000 0.278 91 G HA3 -0.224 3.715 3.960 -0.035 0.000 0.278 91 G C 0.179 175.099 174.900 0.033 0.000 1.263 91 G CA 0.110 45.223 45.100 0.023 0.000 0.966 91 G HN 1.086 nan 8.290 nan 0.000 0.544 92 R N 0.121 120.636 120.500 0.025 0.000 2.401 92 R HA 0.513 4.832 4.340 -0.035 0.000 0.299 92 R C 0.446 176.777 176.300 0.052 0.000 1.064 92 R CA 0.462 56.581 56.100 0.032 0.000 1.000 92 R CB 0.362 30.675 30.300 0.022 0.000 0.973 92 R HN 1.096 nan 8.270 nan 0.000 0.438 93 V N 4.771 124.717 119.914 0.053 0.000 2.465 93 V HA 0.253 4.352 4.120 -0.035 0.000 0.279 93 V C 0.445 176.586 176.094 0.078 0.000 1.045 93 V CA -0.693 61.650 62.300 0.072 0.000 0.938 93 V CB 1.471 33.326 31.823 0.052 0.000 0.986 93 V HN 0.872 nan 8.190 nan 0.000 0.467 94 N N 3.198 121.962 118.700 0.107 0.000 2.437 94 N HA 0.133 4.852 4.740 -0.035 0.000 0.243 94 N C 0.810 176.399 175.510 0.132 0.000 1.041 94 N CA -0.176 52.941 53.050 0.111 0.000 0.940 94 N CB 1.360 39.922 38.487 0.126 0.000 1.133 94 N HN 0.668 nan 8.380 nan 0.000 0.506 95 Q N 3.535 123.398 119.800 0.105 0.000 2.135 95 Q HA -0.131 4.188 4.340 -0.035 0.000 0.204 95 Q C 1.002 177.086 176.000 0.139 0.000 0.981 95 Q CA 1.896 57.765 55.803 0.109 0.000 0.856 95 Q CB 0.119 28.905 28.738 0.080 0.000 0.902 95 Q HN 0.579 nan 8.270 nan 0.000 0.425 96 K N -1.075 119.405 120.400 0.133 0.000 2.148 96 K HA -0.024 4.275 4.320 -0.035 0.000 0.204 96 K C 1.868 178.595 176.600 0.210 0.000 1.050 96 K CA 1.091 57.466 56.287 0.148 0.000 0.942 96 K CB -0.459 32.116 32.500 0.124 0.000 0.724 96 K HN 0.411 nan 8.250 nan 0.000 0.446 97 G N 0.809 109.757 108.800 0.247 0.000 2.404 97 G HA2 -0.209 3.730 3.960 -0.035 0.000 0.215 97 G HA3 -0.209 3.730 3.960 -0.035 0.000 0.215 97 G C 1.411 176.604 174.900 0.488 0.000 1.174 97 G CA 0.438 45.757 45.100 0.365 0.000 0.780 97 G HN 0.103 nan 8.290 nan 0.000 0.537 98 L N 0.505 121.971 121.223 0.405 0.000 2.013 98 L HA -0.141 4.178 4.340 -0.035 0.000 0.212 98 L C 2.643 179.757 176.870 0.406 0.000 1.073 98 L CA 1.520 56.640 54.840 0.465 0.000 0.753 98 L CB -0.491 41.720 42.059 0.253 0.000 0.890 98 L HN 0.134 nan 8.230 nan 0.000 0.432 99 D N -0.308 120.240 120.400 0.246 0.000 2.116 99 D HA -0.260 4.359 4.640 -0.035 0.000 0.193 99 D C 1.851 178.168 176.300 0.029 0.000 0.998 99 D CA 1.433 55.513 54.000 0.133 0.000 0.836 99 D CB -0.324 40.537 40.800 0.100 0.000 0.951 99 D HN 0.268 nan 8.370 nan 0.000 0.449 100 F N 0.139 120.004 119.950 -0.142 0.000 2.146 100 F HA -0.219 4.287 4.527 -0.035 0.000 0.298 100 F C 1.947 177.411 175.800 -0.559 0.000 1.096 100 F CA 1.255 58.982 58.000 -0.455 0.000 1.275 100 F CB -0.426 38.279 39.000 -0.492 0.000 1.008 100 F HN -0.046 nan 8.300 nan 0.000 0.480 101 Y N 0.195 120.351 120.300 -0.240 0.000 2.286 101 Y HA -0.102 4.427 4.550 -0.035 0.000 0.293 101 Y C 2.450 178.059 175.900 -0.486 0.000 1.124 101 Y CA 1.164 59.003 58.100 -0.435 0.000 1.178 101 Y CB -1.137 37.209 38.460 -0.190 0.000 1.010 101 Y HN 0.058 nan 8.280 nan 0.000 0.536 102 N N 0.517 119.152 118.700 -0.107 0.000 2.104 102 N HA -0.166 4.553 4.740 -0.035 0.000 0.190 102 N C 1.824 177.234 175.510 -0.167 0.000 1.024 102 N CA 1.327 54.351 53.050 -0.043 0.000 0.853 102 N CB -0.253 38.330 38.487 0.160 0.000 1.008 102 N HN 0.380 nan 8.380 nan 0.000 0.424 103 R N 0.463 120.776 120.500 -0.313 0.000 2.081 103 R HA 0.008 4.327 4.340 -0.035 0.000 0.235 103 R C 2.338 178.345 176.300 -0.488 0.000 1.131 103 R CA 0.848 56.703 56.100 -0.409 0.000 0.960 103 R CB -0.324 29.589 30.300 -0.645 0.000 0.856 103 R HN 0.268 nan 8.270 nan 0.000 0.436 104 I N 0.683 120.817 120.570 -0.727 0.000 2.226 104 I HA -0.299 3.850 4.170 -0.035 0.000 0.245 104 I C 2.328 178.297 176.117 -0.247 0.000 1.100 104 I CA 1.472 62.454 61.300 -0.530 0.000 1.374 104 I CB -0.253 37.322 38.000 -0.708 0.000 1.057 104 I HN 0.149 nan 8.210 nan 0.000 0.413 105 I N 0.634 121.076 120.570 -0.213 0.000 2.142 105 I HA -0.316 3.833 4.170 -0.035 0.000 0.240 105 I C 2.139 178.245 176.117 -0.018 0.000 1.078 105 I CA 1.493 62.751 61.300 -0.071 0.000 1.343 105 I CB -0.417 37.525 38.000 -0.097 0.000 1.046 105 I HN 0.197 nan 8.210 nan 0.000 0.405 106 D N 0.232 120.616 120.400 -0.027 0.000 2.149 106 D HA -0.162 4.457 4.640 -0.035 0.000 0.198 106 D C 2.195 178.515 176.300 0.033 0.000 0.990 106 D CA 1.617 55.627 54.000 0.016 0.000 0.839 106 D CB -0.374 40.437 40.800 0.018 0.000 0.948 106 D HN 0.307 nan 8.370 nan 0.000 0.460 107 T N 0.901 115.477 114.554 0.037 0.000 2.821 107 T HA -0.039 4.290 4.350 -0.035 0.000 0.267 107 T C 2.244 176.977 174.700 0.056 0.000 1.046 107 T CA 0.458 62.603 62.100 0.074 0.000 1.139 107 T CB -0.121 68.848 68.868 0.168 0.000 0.871 107 T HN 0.106 nan 8.240 nan 0.000 0.454 108 L N 0.158 121.413 121.223 0.053 0.000 2.005 108 L HA -0.048 4.272 4.340 -0.035 0.000 0.207 108 L C 2.337 179.253 176.870 0.076 0.000 1.072 108 L CA 0.821 55.706 54.840 0.076 0.000 0.744 108 L CB -0.599 41.538 42.059 0.130 0.000 0.895 108 L HN 0.172 nan 8.230 nan 0.000 0.433 109 L N -0.214 121.051 121.223 0.070 0.000 2.042 109 L HA -0.227 4.092 4.340 -0.035 0.000 0.210 109 L C 2.660 179.562 176.870 0.054 0.000 1.076 109 L CA 1.649 56.528 54.840 0.065 0.000 0.749 109 L CB -0.901 41.194 42.059 0.060 0.000 0.893 109 L HN 0.319 nan 8.230 nan 0.000 0.432 110 E N 0.404 120.633 120.200 0.048 0.000 2.085 110 E HA -0.239 4.090 4.350 -0.035 0.000 0.194 110 E C 1.443 178.064 176.600 0.035 0.000 0.994 110 E CA 1.254 57.678 56.400 0.039 0.000 0.801 110 E CB 0.103 29.826 29.700 0.038 0.000 0.743 110 E HN 0.495 nan 8.360 nan 0.000 0.453 111 K N -0.791 119.631 120.400 0.037 0.000 2.437 111 K HA 0.140 4.439 4.320 -0.035 0.000 0.198 111 K C 0.822 177.446 176.600 0.040 0.000 1.024 111 K CA 0.443 56.748 56.287 0.030 0.000 1.148 111 K CB 0.490 33.002 32.500 0.020 0.000 0.860 111 K HN 0.244 nan 8.250 nan 0.000 0.515 112 G N 2.124 110.955 108.800 0.050 0.000 2.160 112 G HA2 -0.269 3.670 3.960 -0.035 0.000 0.251 112 G HA3 -0.269 3.670 3.960 -0.035 0.000 0.251 112 G C -0.002 174.943 174.900 0.077 0.000 1.008 112 G CA -0.055 45.081 45.100 0.059 0.000 0.724 112 G HN 0.309 nan 8.290 nan 0.000 0.514 113 I N 1.358 121.982 120.570 0.091 0.000 2.331 113 I HA 0.306 4.455 4.170 -0.035 0.000 0.292 113 I C 0.607 176.822 176.117 0.164 0.000 0.998 113 I CA -0.601 60.776 61.300 0.129 0.000 1.267 113 I CB 1.579 39.659 38.000 0.132 0.000 1.386 113 I HN -0.013 nan 8.210 nan 0.000 0.476 114 T N 8.016 122.683 114.554 0.189 0.000 2.737 114 T HA 0.203 4.532 4.350 -0.035 0.000 0.296 114 T C -2.326 172.551 174.700 0.296 0.000 0.922 114 T CA -1.055 61.171 62.100 0.210 0.000 1.079 114 T CB 0.227 69.229 68.868 0.223 0.000 0.892 114 T HN 0.369 nan 8.240 nan 0.000 0.514 115 P HA 0.270 nan 4.420 nan 0.000 0.276 115 P C -0.968 176.339 177.300 0.013 0.000 1.253 115 P CA -0.436 62.789 63.100 0.208 0.000 0.766 115 P CB 0.236 32.015 31.700 0.132 0.000 0.845 116 F N 3.223 123.047 119.950 -0.210 0.000 2.361 116 F HA 0.212 4.719 4.527 -0.034 0.000 0.364 116 F C 0.294 175.691 175.800 -0.672 0.000 1.117 116 F CA -0.648 57.107 58.000 -0.408 0.000 1.071 116 F CB 1.355 40.116 39.000 -0.398 0.000 1.188 116 F HN 0.026 nan 8.300 nan 0.000 0.464 117 V N 3.799 123.259 119.914 -0.756 0.000 2.364 117 V HA 0.230 4.329 4.120 -0.035 0.000 0.272 117 V C 0.122 175.952 176.094 -0.440 0.000 1.036 117 V CA -0.559 61.181 62.300 -0.934 0.000 0.880 117 V CB 1.345 32.405 31.823 -1.271 0.000 0.991 117 V HN 0.663 nan 8.190 nan 0.000 0.460 118 T N 7.123 121.484 114.554 -0.323 0.000 2.727 118 T HA 0.325 4.654 4.350 -0.035 0.000 0.295 118 T C 1.485 176.222 174.700 0.061 0.000 0.915 118 T CA -0.061 62.007 62.100 -0.053 0.000 1.066 118 T CB 0.578 69.463 68.868 0.028 0.000 0.891 118 T HN 0.420 nan 8.240 nan 0.000 0.516 119 I N 1.761 122.448 120.570 0.194 0.000 2.202 119 I HA -0.065 4.084 4.170 -0.035 0.000 0.242 119 I C 0.493 176.921 176.117 0.518 0.000 1.091 119 I CA 1.224 62.671 61.300 0.246 0.000 1.368 119 I CB 0.050 38.134 38.000 0.140 0.000 1.058 119 I HN 0.550 nan 8.210 nan 0.000 0.410 120 Y N 0.251 120.817 120.300 0.443 0.000 2.332 120 Y HA 0.336 4.865 4.550 -0.035 0.000 0.326 120 Y C -0.240 175.916 175.900 0.427 0.000 0.978 120 Y CA -0.939 57.504 58.100 0.572 0.000 1.205 120 Y CB 0.610 39.507 38.460 0.727 0.000 1.131 120 Y HN 0.031 nan 8.280 nan 0.000 0.462 121 H N 6.078 125.041 119.070 -0.178 0.000 2.591 121 H HA 0.210 4.745 4.556 -0.035 0.000 0.241 121 H C -0.803 174.301 175.328 -0.373 0.000 1.292 121 H CA -0.148 55.696 56.048 -0.340 0.000 1.022 121 H CB 0.081 29.712 29.762 -0.217 0.000 1.875 121 H HN 0.843 nan 8.280 nan 0.000 0.570 122 W N -0.241 120.534 121.300 -0.875 0.000 0.993 122 W HA -0.205 4.435 4.660 -0.034 0.000 0.236 122 W C -0.303 176.271 176.519 0.091 0.000 0.980 122 W CA 0.604 57.684 57.345 -0.441 0.000 0.372 122 W CB -2.021 27.281 29.460 -0.263 0.000 1.986 122 W HN 0.544 nan 8.180 nan 0.000 1.080 123 D N 1.480 122.081 120.400 0.334 0.000 2.896 123 D HA 0.383 5.003 4.640 -0.035 0.000 0.240 123 D C 0.412 177.005 176.300 0.488 0.000 1.193 123 D CA -0.295 53.979 54.000 0.458 0.000 0.983 123 D CB -0.465 40.581 40.800 0.411 0.000 1.074 123 D HN 0.060 nan 8.370 nan 0.000 0.496 124 L N 1.196 122.779 121.223 0.601 0.000 2.559 124 L HA 0.145 4.464 4.340 -0.035 0.000 0.282 124 L C -2.265 174.617 176.870 0.020 0.000 1.232 124 L CA -0.999 54.041 54.840 0.334 0.000 0.885 124 L CB 0.132 42.339 42.059 0.247 0.000 1.131 124 L HN 0.035 nan 8.230 nan 0.000 0.498 125 P HA -0.043 nan 4.420 nan 0.000 0.267 125 P C 0.202 177.399 177.300 -0.172 0.000 1.209 125 P CA 0.136 63.071 63.100 -0.274 0.000 0.763 125 P CB 0.245 31.595 31.700 -0.584 0.000 0.816 126 F N 4.902 124.757 119.950 -0.159 0.000 2.154 126 F HA -0.286 4.220 4.527 -0.035 0.000 0.301 126 F C 2.106 177.798 175.800 -0.180 0.000 1.087 126 F CA 2.114 60.039 58.000 -0.124 0.000 1.274 126 F CB -0.731 38.233 39.000 -0.060 0.000 1.009 126 F HN 0.370 nan 8.300 nan 0.000 0.485 127 A N 0.229 122.919 122.820 -0.216 0.000 1.940 127 A HA -0.175 4.124 4.320 -0.035 0.000 0.219 127 A C 2.300 179.594 177.584 -0.485 0.000 1.176 127 A CA 1.923 53.758 52.037 -0.335 0.000 0.631 127 A CB -1.059 17.780 19.000 -0.267 0.000 0.814 127 A HN 0.500 nan 8.150 nan 0.000 0.446 128 L N -1.523 119.365 121.223 -0.558 0.000 2.270 128 L HA -0.100 4.219 4.340 -0.035 0.000 0.210 128 L C 2.691 179.300 176.870 -0.435 0.000 1.104 128 L CA 1.160 55.586 54.840 -0.689 0.000 0.804 128 L CB -0.354 41.221 42.059 -0.807 0.000 0.937 128 L HN 0.424 nan 8.230 nan 0.000 0.450 129 Q N 0.932 120.497 119.800 -0.391 0.000 2.167 129 Q HA -0.134 4.185 4.340 -0.035 0.000 0.202 129 Q C 2.104 177.907 176.000 -0.330 0.000 0.970 129 Q CA 1.522 57.147 55.803 -0.296 0.000 0.855 129 Q CB -0.258 28.324 28.738 -0.260 0.000 0.911 129 Q HN 0.463 nan 8.270 nan 0.000 0.438 130 L N -0.160 120.772 121.223 -0.484 0.000 2.265 130 L HA -0.119 4.201 4.340 -0.035 0.000 0.215 130 L C 1.540 178.281 176.870 -0.216 0.000 1.117 130 L CA 1.128 55.736 54.840 -0.385 0.000 0.782 130 L CB -0.183 41.619 42.059 -0.429 0.000 0.914 130 L HN 0.106 nan 8.230 nan 0.000 0.441 131 K N -0.388 119.894 120.400 -0.197 0.000 2.410 131 K HA 0.220 4.519 4.320 -0.035 0.000 0.200 131 K C 1.128 177.780 176.600 0.085 0.000 1.023 131 K CA 0.501 56.762 56.287 -0.044 0.000 1.149 131 K CB 0.700 33.152 32.500 -0.080 0.000 0.859 131 K HN 0.312 nan 8.250 nan 0.000 0.514 132 G N 0.544 109.350 108.800 0.010 0.000 2.213 132 G HA2 -0.277 3.662 3.960 -0.035 0.000 0.236 132 G HA3 -0.277 3.662 3.960 -0.035 0.000 0.236 132 G C 0.687 175.620 174.900 0.055 0.000 0.991 132 G CA -0.042 45.083 45.100 0.042 0.000 0.629 132 G HN 0.594 nan 8.290 nan 0.000 0.517 133 G N -0.302 108.535 108.800 0.062 0.000 2.622 133 G HA2 -0.359 3.580 3.960 -0.035 0.000 0.307 133 G HA3 -0.359 3.580 3.960 -0.035 0.000 0.307 133 G C 0.921 175.734 174.900 -0.145 0.000 1.226 133 G CA 1.159 46.217 45.100 -0.070 0.000 0.997 133 G HN 1.103 nan 8.290 nan 0.000 0.551 134 W N 1.399 122.718 121.300 0.030 0.000 2.611 134 W HA 0.349 4.989 4.660 -0.035 0.000 0.251 134 W C 2.882 179.309 176.519 -0.154 0.000 1.265 134 W CA 1.148 58.433 57.345 -0.100 0.000 1.295 134 W CB -0.181 29.172 29.460 -0.178 0.000 1.129 134 W HN 0.723 nan 8.180 nan 0.000 0.630 135 A N -0.153 122.688 122.820 0.036 0.000 2.067 135 A HA -0.075 4.224 4.320 -0.035 0.000 0.217 135 A C 1.045 178.627 177.584 -0.003 0.000 1.156 135 A CA 0.618 52.655 52.037 -0.000 0.000 0.683 135 A CB -0.419 18.589 19.000 0.014 0.000 0.808 135 A HN 0.095 nan 8.150 nan 0.000 0.455 136 N N 0.009 118.683 118.700 -0.044 0.000 2.422 136 N HA 0.201 4.920 4.740 -0.035 0.000 0.266 136 N C 0.739 176.114 175.510 -0.225 0.000 1.007 136 N CA -0.314 52.667 53.050 -0.116 0.000 0.941 136 N CB 0.761 39.182 38.487 -0.110 0.000 1.115 136 N HN 0.239 nan 8.380 nan 0.000 0.492 137 R N 1.772 122.181 120.500 -0.152 0.000 2.170 137 R HA -0.096 4.223 4.340 -0.035 0.000 0.242 137 R C 1.013 177.127 176.300 -0.309 0.000 1.145 137 R CA 1.118 57.131 56.100 -0.145 0.000 0.984 137 R CB 0.181 30.443 30.300 -0.063 0.000 0.869 137 R HN 0.676 nan 8.270 nan 0.000 0.455 138 E N 0.545 120.443 120.200 -0.502 0.000 2.267 138 E HA -0.208 4.121 4.350 -0.035 0.000 0.197 138 E C 1.818 177.562 176.600 -1.427 0.000 0.998 138 E CA 0.705 56.607 56.400 -0.829 0.000 0.830 138 E CB -0.104 29.096 29.700 -0.833 0.000 0.751 138 E HN 0.378 nan 8.360 nan 0.000 0.491 139 I N 0.570 120.341 120.570 -1.331 0.000 2.423 139 I HA -0.263 3.886 4.170 -0.035 0.000 0.254 139 I C 2.164 178.123 176.117 -0.264 0.000 1.151 139 I CA 1.007 61.785 61.300 -0.869 0.000 1.421 139 I CB 0.012 37.690 38.000 -0.536 0.000 1.079 139 I HN -0.015 nan 8.210 nan 0.000 0.431 140 A N 0.295 122.989 122.820 -0.210 0.000 1.933 140 A HA -0.232 4.067 4.320 -0.035 0.000 0.218 140 A C 1.896 179.497 177.584 0.027 0.000 1.175 140 A CA 2.123 54.157 52.037 -0.005 0.000 0.628 140 A CB -0.621 18.366 19.000 -0.022 0.000 0.814 140 A HN 0.483 nan 8.150 nan 0.000 0.444 141 D N -0.891 119.451 120.400 -0.097 0.000 2.103 141 D HA -0.136 4.483 4.640 -0.035 0.000 0.199 141 D C 1.794 178.211 176.300 0.195 0.000 0.978 141 D CA 0.913 54.920 54.000 0.012 0.000 0.829 141 D CB -0.472 40.318 40.800 -0.017 0.000 0.981 141 D HN 0.666 nan 8.370 nan 0.000 0.464 142 W N 0.794 122.184 121.300 0.150 0.000 2.321 142 W HA -0.134 4.505 4.660 -0.035 0.000 0.306 142 W C 2.267 178.983 176.519 0.328 0.000 1.217 142 W CA 0.039 57.534 57.345 0.250 0.000 1.257 142 W CB -1.634 27.980 29.460 0.257 0.000 1.145 142 W HN -0.027 nan 8.180 nan 0.000 0.509 143 F N 0.983 121.136 119.950 0.338 0.000 2.206 143 F HA 0.017 4.523 4.527 -0.035 0.000 0.298 143 F C 2.385 178.172 175.800 -0.022 0.000 1.090 143 F CA 1.750 59.817 58.000 0.111 0.000 1.323 143 F CB -0.808 38.288 39.000 0.160 0.000 1.028 143 F HN -0.156 nan 8.300 nan 0.000 0.492 144 A N 0.090 122.939 122.820 0.047 0.000 1.865 144 A HA -0.291 4.009 4.320 -0.035 0.000 0.217 144 A C 2.262 179.756 177.584 -0.150 0.000 1.191 144 A CA 2.024 54.018 52.037 -0.071 0.000 0.623 144 A CB -1.136 17.875 19.000 0.018 0.000 0.826 144 A HN 0.562 nan 8.150 nan 0.000 0.444 145 E N -1.735 118.449 120.200 -0.026 0.000 2.077 145 E HA -0.253 4.076 4.350 -0.035 0.000 0.193 145 E C 1.929 178.464 176.600 -0.109 0.000 0.989 145 E CA 1.536 57.923 56.400 -0.022 0.000 0.800 145 E CB -0.410 29.349 29.700 0.097 0.000 0.746 145 E HN 0.672 nan 8.360 nan 0.000 0.452 146 Y N 1.592 121.701 120.300 -0.319 0.000 2.145 146 Y HA -0.172 4.357 4.550 -0.035 0.000 0.286 146 Y C 2.425 177.893 175.900 -0.721 0.000 1.145 146 Y CA 1.866 59.626 58.100 -0.566 0.000 1.148 146 Y CB -0.756 37.041 38.460 -1.104 0.000 0.981 146 Y HN 0.001 nan 8.280 nan 0.000 0.507 147 S N 0.635 115.641 115.700 -1.157 0.000 2.374 147 S HA -0.268 4.181 4.470 -0.035 0.000 0.227 147 S C 2.143 175.946 174.600 -1.328 0.000 1.037 147 S CA 1.643 58.978 58.200 -1.441 0.000 1.024 147 S CB -0.471 62.062 63.200 -1.112 0.000 0.861 147 S HN 0.544 nan 8.310 nan 0.000 0.456 148 R N 0.822 120.924 120.500 -0.663 0.000 2.081 148 R HA -0.090 4.229 4.340 -0.035 0.000 0.235 148 R C 2.062 178.140 176.300 -0.370 0.000 1.131 148 R CA 1.464 57.343 56.100 -0.368 0.000 0.960 148 R CB -0.444 29.749 30.300 -0.178 0.000 0.856 148 R HN 0.278 nan 8.270 nan 0.000 0.436 149 V N 1.607 121.300 119.914 -0.370 0.000 2.343 149 V HA -0.266 3.833 4.120 -0.035 0.000 0.247 149 V C 2.420 178.271 176.094 -0.406 0.000 1.051 149 V CA 1.760 63.886 62.300 -0.289 0.000 1.036 149 V CB -0.402 31.321 31.823 -0.167 0.000 0.654 149 V HN 0.352 nan 8.190 nan 0.000 0.451 150 L N -1.363 119.520 121.223 -0.566 0.000 2.046 150 L HA -0.147 4.172 4.340 -0.035 0.000 0.208 150 L C 2.528 179.222 176.870 -0.293 0.000 1.077 150 L CA 1.547 56.112 54.840 -0.458 0.000 0.747 150 L CB -0.718 41.079 42.059 -0.437 0.000 0.896 150 L HN 0.259 nan 8.230 nan 0.000 0.432 151 F N 0.656 120.333 119.950 -0.455 0.000 2.134 151 F HA -0.160 4.346 4.527 -0.035 0.000 0.299 151 F C 2.579 178.238 175.800 -0.236 0.000 1.097 151 F CA 0.925 58.658 58.000 -0.445 0.000 1.264 151 F CB -0.930 37.761 39.000 -0.515 0.000 1.001 151 F HN 0.122 nan 8.300 nan 0.000 0.479 152 E N -0.246 119.910 120.200 -0.074 0.000 2.150 152 E HA -0.143 4.186 4.350 -0.035 0.000 0.193 152 E C 1.889 178.433 176.600 -0.092 0.000 0.985 152 E CA 0.861 57.214 56.400 -0.078 0.000 0.814 152 E CB -0.191 29.452 29.700 -0.094 0.000 0.752 152 E HN 0.437 nan 8.360 nan 0.000 0.466 153 N N -0.468 118.099 118.700 -0.221 0.000 2.368 153 N HA -0.022 4.697 4.740 -0.035 0.000 0.176 153 N C 0.855 176.308 175.510 -0.094 0.000 1.021 153 N CA 0.852 53.712 53.050 -0.316 0.000 0.888 153 N CB 0.268 38.321 38.487 -0.723 0.000 0.995 153 N HN 0.112 nan 8.380 nan 0.000 0.437 154 F N -0.526 119.551 119.950 0.213 0.000 2.746 154 F HA 0.368 4.874 4.527 -0.034 0.000 0.313 154 F C 2.190 178.215 175.800 0.375 0.000 1.095 154 F CA -0.563 57.615 58.000 0.297 0.000 1.224 154 F CB -0.624 38.617 39.000 0.403 0.000 1.060 154 F HN -0.122 nan 8.300 nan 0.000 0.584 155 G N 0.693 109.791 108.800 0.496 0.000 2.509 155 G HA2 -0.205 3.734 3.960 -0.035 0.000 0.218 155 G HA3 -0.205 3.734 3.960 -0.035 0.000 0.218 155 G C 1.378 176.425 174.900 0.245 0.000 1.124 155 G CA 1.070 46.419 45.100 0.416 0.000 0.776 155 G HN 0.407 nan 8.290 nan 0.000 0.547 156 D N 0.512 121.028 120.400 0.194 0.000 2.219 156 D HA -0.075 4.544 4.640 -0.035 0.000 0.205 156 D C 2.187 178.572 176.300 0.141 0.000 0.970 156 D CA 0.658 54.735 54.000 0.129 0.000 0.851 156 D CB -0.183 40.680 40.800 0.106 0.000 0.943 156 D HN 0.352 nan 8.370 nan 0.000 0.488 157 R N -0.324 120.289 120.500 0.189 0.000 2.225 157 R HA 0.247 4.566 4.340 -0.035 0.000 0.194 157 R C 0.171 176.546 176.300 0.125 0.000 0.949 157 R CA -0.016 56.169 56.100 0.142 0.000 1.088 157 R CB 1.144 31.524 30.300 0.133 0.000 1.106 157 R HN -0.039 nan 8.270 nan 0.000 0.566 158 V N 2.423 122.443 119.914 0.177 0.000 2.407 158 V HA 0.194 4.293 4.120 -0.035 0.000 0.278 158 V C 0.469 176.684 176.094 0.201 0.000 1.037 158 V CA -0.138 62.174 62.300 0.019 0.000 0.900 158 V CB 1.666 33.309 31.823 -0.301 0.000 0.983 158 V HN 0.141 nan 8.190 nan 0.000 0.459 159 K N 2.431 122.855 120.400 0.040 0.000 2.438 159 K HA 0.307 4.606 4.320 -0.035 0.000 0.206 159 K C -0.107 176.548 176.600 0.091 0.000 1.081 159 K CA -0.003 56.395 56.287 0.184 0.000 1.053 159 K CB 0.631 33.190 32.500 0.097 0.000 0.908 159 K HN 0.543 nan 8.250 nan 0.000 0.556 160 N N 0.360 118.874 118.700 -0.310 0.000 2.483 160 N HA 0.225 4.944 4.740 -0.035 0.000 0.267 160 N C -1.294 173.805 175.510 -0.685 0.000 0.998 160 N CA -0.299 52.372 53.050 -0.631 0.000 0.918 160 N CB 1.102 38.672 38.487 -1.528 0.000 1.215 160 N HN -0.085 nan 8.380 nan 0.000 0.500 161 W N 2.051 123.190 121.300 -0.268 0.000 2.844 161 W HA 0.610 5.250 4.660 -0.034 0.000 0.340 161 W C -0.254 176.203 176.519 -0.104 0.000 1.093 161 W CA -0.521 56.721 57.345 -0.172 0.000 1.212 161 W CB 1.471 30.832 29.460 -0.166 0.000 1.422 161 W HN 0.185 nan 8.180 nan 0.000 0.515 162 I N 2.012 122.681 120.570 0.163 0.000 2.466 162 I HA 0.190 4.339 4.170 -0.035 0.000 0.289 162 I C 1.166 177.358 176.117 0.126 0.000 1.026 162 I CA -0.456 60.879 61.300 0.057 0.000 1.078 162 I CB 2.346 40.366 38.000 0.033 0.000 1.249 162 I HN 0.639 nan 8.210 nan 0.000 0.429 163 T N 4.391 119.013 114.554 0.114 0.000 2.639 163 T HA 0.126 4.455 4.350 -0.035 0.000 0.261 163 T C 0.577 175.463 174.700 0.311 0.000 1.053 163 T CA 0.802 63.084 62.100 0.303 0.000 1.158 163 T CB -0.066 69.043 68.868 0.401 0.000 0.863 163 T HN 0.329 nan 8.240 nan 0.000 0.413 164 L N 1.466 122.736 121.223 0.079 0.000 2.362 164 L HA 0.559 4.879 4.340 -0.035 0.000 0.271 164 L C -0.762 176.042 176.870 -0.111 0.000 1.002 164 L CA -1.087 53.770 54.840 0.028 0.000 0.818 164 L CB 1.844 43.798 42.059 -0.174 0.000 1.298 164 L HN 0.159 nan 8.230 nan 0.000 0.420 165 N N 1.768 120.429 118.700 -0.064 0.000 2.422 165 N HA 0.156 4.875 4.740 -0.035 0.000 0.266 165 N C -0.668 174.849 175.510 0.012 0.000 1.007 165 N CA -0.209 52.712 53.050 -0.216 0.000 0.941 165 N CB 0.557 38.601 38.487 -0.738 0.000 1.115 165 N HN 0.589 nan 8.380 nan 0.000 0.492 166 E N 1.907 122.077 120.200 -0.051 0.000 2.222 166 E HA -0.179 4.150 4.350 -0.035 0.000 0.189 166 E C -1.732 174.851 176.600 -0.029 0.000 1.415 166 E CA 0.077 56.522 56.400 0.075 0.000 0.689 166 E CB -0.709 29.152 29.700 0.268 0.000 1.107 166 E HN 0.684 nan 8.360 nan 0.000 0.350 167 P HA -0.217 nan 4.420 nan 0.000 0.219 167 P C 1.286 178.482 177.300 -0.172 0.000 1.146 167 P CA 1.199 64.055 63.100 -0.407 0.000 0.808 167 P CB -0.072 31.147 31.700 -0.801 0.000 0.779 168 W N 1.142 122.373 121.300 -0.115 0.000 2.335 168 W HA -0.195 4.445 4.660 -0.034 0.000 0.311 168 W C 2.072 178.452 176.519 -0.232 0.000 1.213 168 W CA 1.472 58.799 57.345 -0.030 0.000 1.274 168 W CB -0.889 28.559 29.460 -0.019 0.000 1.148 168 W HN -0.301 nan 8.180 nan 0.000 0.498 169 V N 0.127 120.006 119.914 -0.059 0.000 2.295 169 V HA -0.329 3.770 4.120 -0.035 0.000 0.246 169 V C 2.155 177.858 176.094 -0.652 0.000 1.049 169 V CA 1.867 63.940 62.300 -0.378 0.000 1.024 169 V CB -1.399 30.283 31.823 -0.235 0.000 0.648 169 V HN 0.138 nan 8.190 nan 0.000 0.447 170 V N 0.354 119.875 119.914 -0.656 0.000 2.282 170 V HA -0.334 3.765 4.120 -0.035 0.000 0.249 170 V C 2.636 178.507 176.094 -0.371 0.000 1.057 170 V CA 2.447 64.383 62.300 -0.608 0.000 1.032 170 V CB -1.152 30.346 31.823 -0.541 0.000 0.645 170 V HN 0.582 nan 8.190 nan 0.000 0.447 171 A N -0.348 122.218 122.820 -0.424 0.000 1.843 171 A HA -0.046 4.253 4.320 -0.035 0.000 0.213 171 A C 2.113 179.416 177.584 -0.468 0.000 1.202 171 A CA 1.535 53.347 52.037 -0.374 0.000 0.607 171 A CB -0.382 18.356 19.000 -0.438 0.000 0.847 171 A HN 0.377 nan 8.150 nan 0.000 0.445 172 I N -0.022 120.025 120.570 -0.872 0.000 2.277 172 I HA -0.095 4.054 4.170 -0.035 0.000 0.243 172 I C 2.429 177.914 176.117 -1.053 0.000 1.094 172 I CA 1.097 61.719 61.300 -1.131 0.000 1.393 172 I CB -1.190 35.703 38.000 -1.845 0.000 1.078 172 I HN 0.120 nan 8.210 nan 0.000 0.417 173 V N 1.151 120.513 119.914 -0.920 0.000 2.548 173 V HA -0.041 4.058 4.120 -0.035 0.000 0.249 173 V C 2.589 178.411 176.094 -0.454 0.000 1.055 173 V CA 1.705 63.653 62.300 -0.587 0.000 1.065 173 V CB -1.263 30.187 31.823 -0.621 0.000 0.681 173 V HN 0.478 nan 8.190 nan 0.000 0.462 174 G N -0.964 107.549 108.800 -0.478 0.000 2.430 174 G HA2 -0.149 3.790 3.960 -0.035 0.000 0.216 174 G HA3 -0.149 3.790 3.960 -0.035 0.000 0.216 174 G C 1.178 175.691 174.900 -0.645 0.000 1.146 174 G CA 0.749 45.527 45.100 -0.537 0.000 0.793 174 G HN 0.670 nan 8.290 nan 0.000 0.537 175 H N -2.210 116.674 119.070 -0.310 0.000 3.440 175 H HA 0.337 4.872 4.556 -0.035 0.000 0.259 175 H C 1.561 176.749 175.328 -0.232 0.000 1.120 175 H CA -0.253 55.660 56.048 -0.226 0.000 1.191 175 H CB 0.687 30.331 29.762 -0.197 0.000 1.537 175 H HN 0.234 nan 8.280 nan 0.000 0.547 176 L N -0.843 120.230 121.223 -0.250 0.000 2.433 176 L HA 0.128 4.447 4.340 -0.035 0.000 0.200 176 L C 1.004 177.815 176.870 -0.098 0.000 1.059 176 L CA 1.218 55.905 54.840 -0.255 0.000 0.835 176 L CB -0.188 41.594 42.059 -0.462 0.000 1.076 176 L HN 0.055 nan 8.230 nan 0.000 0.481 177 Y N 0.719 120.932 120.300 -0.146 0.000 2.475 177 Y HA 0.393 4.922 4.550 -0.035 0.000 0.289 177 Y C 1.987 177.842 175.900 -0.075 0.000 1.121 177 Y CA -0.042 57.995 58.100 -0.105 0.000 1.257 177 Y CB -0.949 37.432 38.460 -0.130 0.000 1.026 177 Y HN 0.289 nan 8.280 nan 0.000 0.555 178 G N -0.161 108.654 108.800 0.026 0.000 2.179 178 G HA2 -0.285 3.654 3.960 -0.035 0.000 0.257 178 G HA3 -0.285 3.654 3.960 -0.035 0.000 0.257 178 G C 0.988 175.955 174.900 0.112 0.000 1.010 178 G CA 0.627 45.741 45.100 0.024 0.000 0.736 178 G HN 0.302 nan 8.290 nan 0.000 0.513 179 V N -0.654 119.312 119.914 0.086 0.000 3.174 179 V HA 0.178 4.277 4.120 -0.035 0.000 0.254 179 V C 1.231 177.512 176.094 0.311 0.000 1.120 179 V CA 1.312 63.734 62.300 0.202 0.000 1.114 179 V CB -0.159 31.735 31.823 0.118 0.000 0.756 179 V HN 0.650 nan 8.190 nan 0.000 0.467 180 H N -1.191 117.733 119.070 -0.244 0.000 2.731 180 H HA 0.651 5.186 4.556 -0.035 0.000 0.368 180 H C 0.191 174.621 175.328 -1.496 0.000 1.168 180 H CA -0.634 55.021 56.048 -0.654 0.000 1.181 180 H CB 1.740 31.292 29.762 -0.349 0.000 1.743 180 H HN 0.306 nan 8.280 nan 0.000 0.547 181 A N 2.415 123.846 122.820 -2.314 0.000 2.561 181 A HA 0.027 4.326 4.320 -0.035 0.000 0.234 181 A C -1.700 175.393 177.584 -0.818 0.000 1.055 181 A CA -0.779 50.235 52.037 -1.706 0.000 0.756 181 A CB -0.145 17.881 19.000 -1.623 0.000 0.986 181 A HN 0.574 nan 8.150 nan 0.000 0.505 182 P HA 0.156 nan 4.420 nan 0.000 0.257 182 P C 0.682 177.840 177.300 -0.237 0.000 1.325 182 P CA 0.891 63.760 63.100 -0.385 0.000 0.850 182 P CB 0.073 31.656 31.700 -0.194 0.000 1.324 183 G N 0.360 108.958 108.800 -0.337 0.000 2.212 183 G HA2 -0.274 3.665 3.960 -0.035 0.000 0.255 183 G HA3 -0.274 3.665 3.960 -0.035 0.000 0.255 183 G C -0.269 174.630 174.900 -0.000 0.000 1.062 183 G CA 0.137 45.253 45.100 0.026 0.000 0.815 183 G HN 0.458 nan 8.290 nan 0.000 0.497 184 M N -0.412 119.123 119.600 -0.108 0.000 2.528 184 M HA 0.760 5.219 4.480 -0.035 0.000 0.318 184 M C 0.279 176.561 176.300 -0.030 0.000 1.195 184 M CA -0.880 54.394 55.300 -0.044 0.000 1.000 184 M CB 0.907 33.494 32.600 -0.021 0.000 1.615 184 M HN 0.122 nan 8.290 nan 0.000 0.469 185 R N 2.689 123.190 120.500 0.002 0.000 2.547 185 R HA 0.290 4.609 4.340 -0.035 0.000 0.280 185 R C -1.665 174.640 176.300 0.009 0.000 1.630 185 R CA -0.488 55.615 56.100 0.006 0.000 1.470 185 R CB 0.517 30.834 30.300 0.028 0.000 1.178 185 R HN 0.557 nan 8.270 nan 0.000 0.591 186 D N 2.662 123.063 120.400 0.001 0.000 2.616 186 D HA 0.095 4.714 4.640 -0.035 0.000 0.238 186 D C 0.290 176.586 176.300 -0.007 0.000 1.354 186 D CA -0.493 53.521 54.000 0.023 0.000 0.970 186 D CB 1.588 42.416 40.800 0.047 0.000 1.369 186 D HN 0.337 nan 8.370 nan 0.000 0.585 187 I N 3.619 124.156 120.570 -0.056 0.000 2.493 187 I HA -0.214 3.935 4.170 -0.035 0.000 0.254 187 I C 1.043 177.037 176.117 -0.205 0.000 1.160 187 I CA 0.968 62.116 61.300 -0.253 0.000 1.445 187 I CB 0.151 37.774 38.000 -0.628 0.000 1.086 187 I HN 0.411 nan 8.210 nan 0.000 0.433 188 Y N -0.400 119.822 120.300 -0.131 0.000 2.200 188 Y HA -0.175 4.355 4.550 -0.035 0.000 0.290 188 Y C 2.441 178.351 175.900 0.016 0.000 1.137 188 Y CA 1.342 59.451 58.100 0.015 0.000 1.163 188 Y CB -0.913 37.568 38.460 0.036 0.000 0.988 188 Y HN -0.060 nan 8.280 nan 0.000 0.518 189 V N -0.173 119.822 119.914 0.136 0.000 2.343 189 V HA -0.329 3.770 4.120 -0.035 0.000 0.247 189 V C 2.532 178.578 176.094 -0.078 0.000 1.051 189 V CA 1.697 64.019 62.300 0.037 0.000 1.036 189 V CB -1.374 30.477 31.823 0.047 0.000 0.654 189 V HN 0.456 nan 8.190 nan 0.000 0.451 190 A N -0.442 122.306 122.820 -0.119 0.000 1.883 190 A HA -0.228 4.071 4.320 -0.035 0.000 0.217 190 A C 2.026 179.381 177.584 -0.382 0.000 1.186 190 A CA 2.098 53.955 52.037 -0.300 0.000 0.624 190 A CB -0.757 18.009 19.000 -0.389 0.000 0.822 190 A HN 0.489 nan 8.150 nan 0.000 0.444 191 F N -0.576 119.273 119.950 -0.168 0.000 2.325 191 F HA 0.016 4.522 4.527 -0.035 0.000 0.299 191 F C 2.491 178.233 175.800 -0.098 0.000 1.090 191 F CA 1.198 59.104 58.000 -0.157 0.000 1.392 191 F CB -0.161 38.729 39.000 -0.182 0.000 1.053 191 F HN 0.090 nan 8.300 nan 0.000 0.521 192 R N -0.112 120.436 120.500 0.080 0.000 2.092 192 R HA -0.099 4.220 4.340 -0.035 0.000 0.231 192 R C 2.446 178.775 176.300 0.049 0.000 1.119 192 R CA 1.074 57.225 56.100 0.085 0.000 0.970 192 R CB -0.613 29.732 30.300 0.074 0.000 0.864 192 R HN 0.254 nan 8.270 nan 0.000 0.440 193 A N 0.610 123.373 122.820 -0.096 0.000 1.877 193 A HA -0.135 4.164 4.320 -0.035 0.000 0.216 193 A C 2.308 179.836 177.584 -0.094 0.000 1.186 193 A CA 1.478 53.422 52.037 -0.156 0.000 0.620 193 A CB -0.649 18.056 19.000 -0.493 0.000 0.822 193 A HN 0.114 nan 8.150 nan 0.000 0.443 194 V N -0.438 119.414 119.914 -0.104 0.000 2.252 194 V HA -0.344 3.755 4.120 -0.035 0.000 0.249 194 V C 2.500 178.711 176.094 0.195 0.000 1.056 194 V CA 2.723 65.040 62.300 0.028 0.000 1.022 194 V CB -1.036 30.725 31.823 -0.105 0.000 0.641 194 V HN 0.821 nan 8.190 nan 0.000 0.445 195 H N 0.627 119.771 119.070 0.124 0.000 2.321 195 H HA -0.103 4.433 4.556 -0.035 0.000 0.300 195 H C 2.233 177.659 175.328 0.163 0.000 1.087 195 H CA 2.017 58.192 56.048 0.211 0.000 1.319 195 H CB -0.106 29.779 29.762 0.205 0.000 1.379 195 H HN 0.354 nan 8.280 nan 0.000 0.501 196 N N 0.056 118.841 118.700 0.141 0.000 2.244 196 N HA -0.100 4.619 4.740 -0.035 0.000 0.183 196 N C 2.056 177.636 175.510 0.118 0.000 1.016 196 N CA 0.752 53.865 53.050 0.106 0.000 0.866 196 N CB -0.204 38.380 38.487 0.163 0.000 0.980 196 N HN 0.361 nan 8.380 nan 0.000 0.430 197 L N 0.600 121.841 121.223 0.031 0.000 2.012 197 L HA -0.146 4.173 4.340 -0.035 0.000 0.210 197 L C 2.236 179.083 176.870 -0.038 0.000 1.073 197 L CA 0.978 55.709 54.840 -0.182 0.000 0.748 197 L CB -0.446 41.405 42.059 -0.346 0.000 0.891 197 L HN 0.116 nan 8.230 nan 0.000 0.431 198 L N -0.831 120.432 121.223 0.067 0.000 2.046 198 L HA -0.229 4.091 4.340 -0.035 0.000 0.208 198 L C 2.841 179.746 176.870 0.059 0.000 1.077 198 L CA 1.363 56.264 54.840 0.102 0.000 0.747 198 L CB -0.402 41.706 42.059 0.081 0.000 0.896 198 L HN 0.194 nan 8.230 nan 0.000 0.432 199 R N -0.488 119.989 120.500 -0.039 0.000 2.075 199 R HA -0.105 4.214 4.340 -0.035 0.000 0.232 199 R C 2.387 178.713 176.300 0.044 0.000 1.126 199 R CA 1.265 57.345 56.100 -0.034 0.000 0.963 199 R CB -0.451 29.805 30.300 -0.074 0.000 0.858 199 R HN 0.350 nan 8.270 nan 0.000 0.435 200 A N 0.522 123.393 122.820 0.085 0.000 1.897 200 A HA -0.204 4.095 4.320 -0.035 0.000 0.215 200 A C 1.930 179.647 177.584 0.220 0.000 1.181 200 A CA 1.661 53.797 52.037 0.166 0.000 0.620 200 A CB -0.687 18.411 19.000 0.163 0.000 0.821 200 A HN 0.469 nan 8.150 nan 0.000 0.443 201 H N 0.386 119.464 119.070 0.014 0.000 2.289 201 H HA -0.073 4.462 4.556 -0.035 0.000 0.296 201 H C 2.066 177.440 175.328 0.077 0.000 1.091 201 H CA 2.472 58.551 56.048 0.053 0.000 1.274 201 H CB -0.386 29.347 29.762 -0.048 0.000 1.364 201 H HN 0.351 nan 8.280 nan 0.000 0.490 202 A N 1.165 123.870 122.820 -0.191 0.000 1.933 202 A HA -0.150 4.149 4.320 -0.035 0.000 0.218 202 A C 2.454 179.959 177.584 -0.130 0.000 1.175 202 A CA 1.470 53.365 52.037 -0.237 0.000 0.628 202 A CB -0.433 18.533 19.000 -0.058 0.000 0.814 202 A HN 0.402 nan 8.150 nan 0.000 0.444 203 R N -0.475 120.013 120.500 -0.021 0.000 2.096 203 R HA -0.090 4.229 4.340 -0.035 0.000 0.235 203 R C 2.422 178.734 176.300 0.019 0.000 1.127 203 R CA 1.370 57.479 56.100 0.015 0.000 0.968 203 R CB -0.886 29.450 30.300 0.060 0.000 0.861 203 R HN 0.539 nan 8.270 nan 0.000 0.440 204 A N 0.473 123.329 122.820 0.059 0.000 1.930 204 A HA -0.093 4.206 4.320 -0.035 0.000 0.217 204 A C 2.437 180.055 177.584 0.056 0.000 1.175 204 A CA 1.347 53.418 52.037 0.056 0.000 0.627 204 A CB -0.455 18.620 19.000 0.125 0.000 0.815 204 A HN 0.104 nan 8.150 nan 0.000 0.443 205 V N 0.305 120.150 119.914 -0.114 0.000 2.358 205 V HA -0.220 3.879 4.120 -0.035 0.000 0.246 205 V C 3.176 179.248 176.094 -0.035 0.000 1.047 205 V CA 2.595 64.807 62.300 -0.146 0.000 1.035 205 V CB -1.245 30.393 31.823 -0.308 0.000 0.658 205 V HN 0.738 nan 8.190 nan 0.000 0.452 206 K N -0.172 120.199 120.400 -0.048 0.000 2.032 206 K HA -0.217 4.082 4.320 -0.035 0.000 0.209 206 K C 2.217 178.808 176.600 -0.015 0.000 1.048 206 K CA 2.087 58.357 56.287 -0.028 0.000 0.927 206 K CB -1.362 31.120 32.500 -0.030 0.000 0.712 206 K HN 0.337 nan 8.250 nan 0.000 0.441 207 V N -0.042 119.881 119.914 0.015 0.000 2.392 207 V HA -0.180 3.919 4.120 -0.035 0.000 0.249 207 V C 2.265 178.351 176.094 -0.013 0.000 1.059 207 V CA 1.978 64.295 62.300 0.028 0.000 1.051 207 V CB -0.625 31.241 31.823 0.072 0.000 0.658 207 V HN 0.610 nan 8.190 nan 0.000 0.455 208 F N 1.250 121.056 119.950 -0.240 0.000 2.126 208 F HA -0.189 4.317 4.527 -0.035 0.000 0.299 208 F C 2.534 178.076 175.800 -0.430 0.000 1.096 208 F CA 1.647 59.236 58.000 -0.684 0.000 1.255 208 F CB -0.183 38.329 39.000 -0.813 0.000 0.997 208 F HN -0.005 nan 8.300 nan 0.000 0.479 209 R N 0.559 120.959 120.500 -0.168 0.000 2.152 209 R HA -0.085 4.234 4.340 -0.035 0.000 0.232 209 R C 2.087 178.251 176.300 -0.226 0.000 1.117 209 R CA 1.212 57.202 56.100 -0.185 0.000 0.981 209 R CB -1.364 28.898 30.300 -0.063 0.000 0.870 209 R HN 0.336 nan 8.270 nan 0.000 0.451 210 E N -0.559 119.523 120.200 -0.196 0.000 2.371 210 E HA -0.028 4.301 4.350 -0.035 0.000 0.194 210 E C 1.676 178.158 176.600 -0.198 0.000 1.012 210 E CA 1.128 57.433 56.400 -0.159 0.000 0.860 210 E CB 0.059 29.699 29.700 -0.100 0.000 0.811 210 E HN 0.753 nan 8.360 nan 0.000 0.502 211 T N -3.277 111.094 114.554 -0.305 0.000 2.954 211 T HA 0.286 4.615 4.350 -0.035 0.000 0.252 211 T C 0.744 175.208 174.700 -0.394 0.000 0.983 211 T CA 0.052 61.984 62.100 -0.280 0.000 0.941 211 T CB 0.310 69.070 68.868 -0.179 0.000 1.141 211 T HN 0.109 nan 8.240 nan 0.000 0.500 215 G N 0.354 109.175 108.800 0.035 0.000 2.491 215 G HA2 0.646 4.585 3.960 -0.035 0.000 0.327 215 G HA3 0.646 4.585 3.960 -0.035 0.000 0.327 215 G C -0.279 174.891 174.900 0.450 0.000 1.189 215 G CA -0.482 44.808 45.100 0.317 0.000 0.956 215 G HN 0.245 nan 8.290 nan 0.000 0.491 216 K N -0.036 120.602 120.400 0.397 0.000 2.259 216 K HA 0.595 4.894 4.320 -0.035 0.000 0.252 216 K C -1.087 175.553 176.600 0.068 0.000 0.936 216 K CA -0.651 55.795 56.287 0.265 0.000 0.810 216 K CB 2.506 35.154 32.500 0.247 0.000 1.143 216 K HN 0.463 nan 8.250 nan 0.000 0.427 217 I N 0.127 120.590 120.570 -0.178 0.000 2.686 217 I HA 0.695 4.844 4.170 -0.035 0.000 0.295 217 I C -0.424 175.279 176.117 -0.690 0.000 1.114 217 I CA -0.296 60.703 61.300 -0.500 0.000 1.038 217 I CB 2.154 39.449 38.000 -1.176 0.000 1.238 217 I HN 0.702 nan 8.210 nan 0.000 0.420 218 G N 6.108 114.271 108.800 -1.061 0.000 2.911 218 G HA2 0.671 4.610 3.960 -0.035 0.000 0.299 218 G HA3 0.671 4.610 3.960 -0.035 0.000 0.299 218 G C -1.996 172.496 174.900 -0.680 0.000 1.283 218 G CA -0.588 43.682 45.100 -1.382 0.000 0.805 218 G HN 0.717 nan 8.290 nan 0.000 0.548 219 I N -0.895 119.293 120.570 -0.636 0.000 2.841 219 I HA 0.618 4.767 4.170 -0.035 0.000 0.298 219 I C -1.514 174.116 176.117 -0.812 0.000 1.304 219 I CA -0.893 60.035 61.300 -0.619 0.000 1.019 219 I CB 2.280 39.833 38.000 -0.746 0.000 1.282 219 I HN 0.378 nan 8.210 nan 0.000 0.432 220 V N 6.674 126.103 119.914 -0.808 0.000 2.495 220 V HA 0.552 4.651 4.120 -0.035 0.000 0.298 220 V C -1.027 174.641 176.094 -0.709 0.000 1.031 220 V CA -0.324 61.618 62.300 -0.596 0.000 0.871 220 V CB 1.581 33.239 31.823 -0.275 0.000 0.988 220 V HN 0.440 nan 8.190 nan 0.000 0.432 221 F N 3.780 123.734 119.950 0.005 0.000 2.532 221 F HA 0.494 5.000 4.527 -0.035 0.000 0.321 221 F C 0.488 176.345 175.800 0.095 0.000 1.089 221 F CA -1.292 56.727 58.000 0.031 0.000 0.926 221 F CB 1.549 40.622 39.000 0.121 0.000 1.168 221 F HN 0.564 nan 8.300 nan 0.000 0.459 222 N N 2.573 121.442 118.700 0.281 0.000 2.530 222 N HA 0.298 5.017 4.740 -0.035 0.000 0.277 222 N C -1.216 174.404 175.510 0.184 0.000 1.168 222 N CA -0.297 52.877 53.050 0.206 0.000 0.979 222 N CB 1.193 39.776 38.487 0.161 0.000 1.141 222 N HN 0.630 nan 8.380 nan 0.000 0.459 223 N N -0.555 118.258 118.700 0.188 0.000 2.308 223 N HA 0.391 5.110 4.740 -0.035 0.000 0.283 223 N C -1.023 174.574 175.510 0.144 0.000 1.105 223 N CA -0.665 52.523 53.050 0.230 0.000 0.840 223 N CB 2.359 41.108 38.487 0.437 0.000 1.633 223 N HN 0.756 nan 8.380 nan 0.000 0.476 224 G N 0.076 108.884 108.800 0.013 0.000 2.481 224 G HA2 0.394 4.333 3.960 -0.035 0.000 0.315 224 G HA3 0.394 4.333 3.960 -0.035 0.000 0.315 224 G C -1.723 172.985 174.900 -0.319 0.000 1.231 224 G CA -0.261 44.647 45.100 -0.320 0.000 0.968 224 G HN 0.426 nan 8.290 nan 0.000 0.482 225 Y N 1.985 122.092 120.300 -0.322 0.000 2.454 225 Y HA 0.611 5.141 4.550 -0.034 0.000 0.345 225 Y C -1.180 174.363 175.900 -0.595 0.000 0.970 225 Y CA -2.277 55.601 58.100 -0.370 0.000 1.204 225 Y CB 0.002 38.420 38.460 -0.069 0.000 1.122 225 Y HN 0.238 nan 8.280 nan 0.000 0.514 226 F N 4.453 124.151 119.950 -0.419 0.000 2.408 226 F HA 0.448 4.954 4.527 -0.034 0.000 0.344 226 F C 0.176 175.641 175.800 -0.557 0.000 1.112 226 F CA -0.569 57.202 58.000 -0.381 0.000 1.096 226 F CB 1.071 39.981 39.000 -0.149 0.000 1.129 226 F HN 0.392 nan 8.300 nan 0.000 0.486 227 E N 4.311 124.352 120.200 -0.266 0.000 2.288 227 E HA 0.370 4.699 4.350 -0.035 0.000 0.268 227 E C -2.694 173.862 176.600 -0.073 0.000 0.885 227 E CA -2.375 53.870 56.400 -0.258 0.000 0.767 227 E CB 2.395 31.878 29.700 -0.362 0.000 1.220 227 E HN 0.188 nan 8.360 nan 0.000 0.427 228 P HA 0.075 nan 4.420 nan 0.000 0.279 228 P C -0.109 177.201 177.300 0.017 0.000 1.239 228 P CA 0.033 63.144 63.100 0.018 0.000 0.789 228 P CB 1.380 33.095 31.700 0.024 0.000 0.933 229 A N 3.339 126.185 122.820 0.043 0.000 1.877 229 A HA -0.044 4.255 4.320 -0.035 0.000 0.216 229 A C 1.268 178.873 177.584 0.035 0.000 1.186 229 A CA 1.926 53.988 52.037 0.042 0.000 0.620 229 A CB -0.981 18.056 19.000 0.062 0.000 0.822 229 A HN 0.723 nan 8.150 nan 0.000 0.443 230 S N -2.661 113.063 115.700 0.040 0.000 2.798 230 S HA 0.436 4.885 4.470 -0.035 0.000 0.312 230 S C 0.210 174.827 174.600 0.029 0.000 1.122 230 S CA 0.182 58.402 58.200 0.034 0.000 0.949 230 S CB 1.520 64.742 63.200 0.038 0.000 1.235 230 S HN 0.061 nan 8.310 nan 0.000 0.552 231 E N -0.224 119.991 120.200 0.025 0.000 2.489 231 E HA 0.221 4.551 4.350 -0.035 0.000 0.193 231 E C 0.853 177.464 176.600 0.019 0.000 1.057 231 E CA 0.562 56.975 56.400 0.022 0.000 0.866 231 E CB -0.826 28.886 29.700 0.021 0.000 0.916 231 E HN 0.845 nan 8.360 nan 0.000 0.500 232 K N 0.966 121.379 120.400 0.021 0.000 2.489 232 K HA 0.036 4.335 4.320 -0.035 0.000 0.278 232 K C 1.304 177.904 176.600 0.001 0.000 1.000 232 K CA 0.577 56.871 56.287 0.012 0.000 1.012 232 K CB -0.068 32.445 32.500 0.021 0.000 0.903 232 K HN 0.302 nan 8.250 nan 0.000 0.485 233 E N 1.230 121.418 120.200 -0.019 0.000 2.086 233 E HA -0.286 4.043 4.350 -0.035 0.000 0.200 233 E C 1.652 178.219 176.600 -0.055 0.000 1.012 233 E CA 2.217 58.597 56.400 -0.034 0.000 0.812 233 E CB -0.427 29.243 29.700 -0.050 0.000 0.743 233 E HN 0.877 nan 8.360 nan 0.000 0.453 234 E N 0.323 120.459 120.200 -0.106 0.000 2.274 234 E HA -0.176 4.153 4.350 -0.035 0.000 0.194 234 E C 1.642 178.234 176.600 -0.013 0.000 0.996 234 E CA 1.510 57.795 56.400 -0.191 0.000 0.840 234 E CB -0.421 28.978 29.700 -0.503 0.000 0.772 234 E HN 0.487 nan 8.360 nan 0.000 0.491 235 D N 1.388 121.815 120.400 0.046 0.000 2.162 235 D HA 0.027 4.646 4.640 -0.035 0.000 0.203 235 D C 2.160 178.503 176.300 0.073 0.000 0.967 235 D CA 0.695 54.752 54.000 0.095 0.000 0.840 235 D CB -0.138 40.711 40.800 0.082 0.000 0.972 235 D HN 0.235 nan 8.370 nan 0.000 0.482 236 I N 0.621 121.218 120.570 0.046 0.000 2.286 236 I HA -0.224 3.925 4.170 -0.035 0.000 0.248 236 I C 2.219 178.374 176.117 0.064 0.000 1.115 236 I CA 1.021 62.350 61.300 0.049 0.000 1.392 236 I CB -0.142 37.881 38.000 0.038 0.000 1.065 236 I HN -0.046 nan 8.210 nan 0.000 0.418 237 R N 0.844 121.375 120.500 0.052 0.000 2.090 237 R HA -0.019 4.300 4.340 -0.035 0.000 0.228 237 R C 2.501 178.869 176.300 0.112 0.000 1.110 237 R CA 1.179 57.318 56.100 0.066 0.000 0.973 237 R CB -0.418 29.892 30.300 0.016 0.000 0.869 237 R HN 0.313 nan 8.270 nan 0.000 0.440 238 A N 1.055 123.945 122.820 0.118 0.000 1.908 238 A HA -0.141 4.158 4.320 -0.035 0.000 0.218 238 A C 2.362 180.029 177.584 0.138 0.000 1.181 238 A CA 1.501 53.627 52.037 0.149 0.000 0.627 238 A CB -0.617 18.480 19.000 0.162 0.000 0.818 238 A HN 0.112 nan 8.150 nan 0.000 0.445 239 V N -0.098 119.881 119.914 0.107 0.000 2.343 239 V HA -0.271 3.828 4.120 -0.035 0.000 0.247 239 V C 2.670 178.834 176.094 0.116 0.000 1.051 239 V CA 2.239 64.591 62.300 0.087 0.000 1.036 239 V CB -0.769 31.101 31.823 0.077 0.000 0.654 239 V HN 0.520 nan 8.190 nan 0.000 0.451 240 R N -1.100 119.488 120.500 0.146 0.000 2.081 240 R HA -0.168 4.151 4.340 -0.035 0.000 0.235 240 R C 2.267 178.668 176.300 0.168 0.000 1.131 240 R CA 1.975 58.183 56.100 0.180 0.000 0.960 240 R CB -0.511 29.883 30.300 0.157 0.000 0.856 240 R HN 0.578 nan 8.270 nan 0.000 0.436 241 F N 1.136 121.103 119.950 0.028 0.000 2.134 241 F HA -0.206 4.300 4.527 -0.035 0.000 0.299 241 F C 2.153 177.933 175.800 -0.034 0.000 1.097 241 F CA 1.348 59.343 58.000 -0.008 0.000 1.264 241 F CB -0.015 38.947 39.000 -0.063 0.000 1.001 241 F HN -0.114 nan 8.300 nan 0.000 0.479 242 M N -0.312 119.203 119.600 -0.141 0.000 2.175 242 M HA -0.175 4.284 4.480 -0.035 0.000 0.264 242 M C 2.214 178.248 176.300 -0.443 0.000 1.063 242 M CA 1.746 56.753 55.300 -0.489 0.000 1.119 242 M CB -1.852 30.173 32.600 -0.958 0.000 1.377 242 M HN 0.374 nan 8.290 nan 0.000 0.415 243 H N 0.486 119.428 119.070 -0.213 0.000 2.326 243 H HA -0.058 4.477 4.556 -0.035 0.000 0.301 243 H C 1.950 177.192 175.328 -0.142 0.000 1.081 243 H CA 1.970 58.018 56.048 0.001 0.000 1.334 243 H CB -0.000 29.881 29.762 0.199 0.000 1.385 243 H HN 0.433 nan 8.280 nan 0.000 0.504 244 Q N -1.399 118.244 119.800 -0.261 0.000 2.167 244 Q HA -0.107 4.213 4.340 -0.035 0.000 0.202 244 Q C 1.668 177.495 176.000 -0.288 0.000 0.970 244 Q CA 1.392 57.023 55.803 -0.288 0.000 0.855 244 Q CB -0.037 28.636 28.738 -0.108 0.000 0.911 244 Q HN 0.482 nan 8.270 nan 0.000 0.438 245 F N 0.592 120.195 119.950 -0.578 0.000 2.274 245 F HA 0.099 4.605 4.527 -0.034 0.000 0.288 245 F C 1.789 177.343 175.800 -0.410 0.000 1.069 245 F CA 0.777 58.483 58.000 -0.491 0.000 1.343 245 F CB -0.060 38.428 39.000 -0.854 0.000 1.089 245 F HN -0.075 nan 8.300 nan 0.000 0.517 246 N N 0.285 118.496 118.700 -0.816 0.000 2.395 246 N HA -0.038 4.681 4.740 -0.035 0.000 0.175 246 N C -0.061 175.006 175.510 -0.739 0.000 1.029 246 N CA 0.275 52.577 53.050 -1.247 0.000 0.897 246 N CB -0.026 37.998 38.487 -0.773 0.000 0.991 246 N HN 0.244 nan 8.380 nan 0.000 0.441 247 N N -0.023 118.417 118.700 -0.432 0.000 2.604 247 N HA 0.045 4.764 4.740 -0.035 0.000 0.297 247 N C 1.056 176.327 175.510 -0.399 0.000 1.266 247 N CA -0.433 52.435 53.050 -0.303 0.000 0.961 247 N CB -0.155 38.178 38.487 -0.256 0.000 1.166 247 N HN 0.069 nan 8.380 nan 0.000 0.601 248 Y N -0.858 119.348 120.300 -0.156 0.000 2.283 248 Y HA -0.018 4.511 4.550 -0.035 0.000 0.285 248 Y C -1.249 174.374 175.900 -0.462 0.000 1.176 248 Y CA 0.932 58.747 58.100 -0.476 0.000 1.229 248 Y CB -2.248 36.043 38.460 -0.281 0.000 0.975 248 Y HN 0.448 nan 8.280 nan 0.000 0.537 249 P HA -0.167 nan 4.420 nan 0.000 0.218 249 P C 1.853 179.040 177.300 -0.187 0.000 1.149 249 P CA 1.204 64.217 63.100 -0.144 0.000 0.817 249 P CB -0.096 31.498 31.700 -0.176 0.000 0.785 250 L N -1.771 119.287 121.223 -0.275 0.000 2.129 250 L HA -0.155 4.164 4.340 -0.035 0.000 0.212 250 L C 1.720 178.294 176.870 -0.494 0.000 1.087 250 L CA 2.070 56.714 54.840 -0.327 0.000 0.757 250 L CB -0.954 40.833 42.059 -0.455 0.000 0.896 250 L HN -0.114 nan 8.230 nan 0.000 0.434 251 F N -2.448 117.367 119.950 -0.225 0.000 2.553 251 F HA 0.144 4.650 4.527 -0.035 0.000 0.282 251 F C 2.017 177.643 175.800 -0.289 0.000 1.089 251 F CA 0.161 58.025 58.000 -0.226 0.000 1.411 251 F CB -0.280 38.578 39.000 -0.237 0.000 1.125 251 F HN -0.167 nan 8.300 nan 0.000 0.610 252 L N -0.096 120.956 121.223 -0.285 0.000 2.179 252 L HA -0.130 4.189 4.340 -0.035 0.000 0.208 252 L C 1.954 178.535 176.870 -0.481 0.000 1.096 252 L CA 0.995 55.591 54.840 -0.407 0.000 0.779 252 L CB -0.559 41.103 42.059 -0.661 0.000 0.922 252 L HN 0.183 nan 8.230 nan 0.000 0.443 253 N N -0.081 118.432 118.700 -0.311 0.000 2.084 253 N HA -0.133 4.586 4.740 -0.035 0.000 0.190 253 N C -0.953 174.549 175.510 -0.014 0.000 1.030 253 N CA 1.479 54.542 53.050 0.023 0.000 0.849 253 N CB -0.611 37.968 38.487 0.154 0.000 1.012 253 N HN 0.067 nan 8.380 nan 0.000 0.423 254 P HA -0.123 nan 4.420 nan 0.000 0.213 254 P C 1.269 178.512 177.300 -0.097 0.000 1.170 254 P CA 1.239 64.232 63.100 -0.179 0.000 0.902 254 P CB 0.017 31.526 31.700 -0.318 0.000 0.789 255 I N -2.797 117.702 120.570 -0.117 0.000 2.208 255 I HA -0.281 3.868 4.170 -0.035 0.000 0.245 255 I C 2.176 178.158 176.117 -0.225 0.000 1.097 255 I CA 1.747 62.939 61.300 -0.180 0.000 1.363 255 I CB -0.547 37.299 38.000 -0.256 0.000 1.051 255 I HN -0.048 nan 8.210 nan 0.000 0.413 256 Y N -0.048 120.237 120.300 -0.024 0.000 2.476 256 Y HA 0.093 4.622 4.550 -0.035 0.000 0.283 256 Y C 2.195 178.148 175.900 0.088 0.000 1.109 256 Y CA 0.641 58.775 58.100 0.055 0.000 1.246 256 Y CB 0.114 38.654 38.460 0.135 0.000 1.068 256 Y HN -0.018 nan 8.280 nan 0.000 0.552 257 R N -1.453 119.176 120.500 0.215 0.000 2.487 257 R HA 0.300 4.619 4.340 -0.035 0.000 0.272 257 R C 1.023 177.376 176.300 0.088 0.000 0.928 257 R CA 0.608 56.808 56.100 0.167 0.000 1.077 257 R CB 0.917 31.341 30.300 0.207 0.000 1.265 257 R HN 0.247 nan 8.270 nan 0.000 0.537 258 G N 1.965 110.791 108.800 0.043 0.000 2.137 258 G HA2 -0.238 3.701 3.960 -0.035 0.000 0.237 258 G HA3 -0.238 3.701 3.960 -0.035 0.000 0.237 258 G C -0.479 174.427 174.900 0.010 0.000 1.002 258 G CA 0.556 45.664 45.100 0.013 0.000 0.702 258 G HN 0.367 nan 8.290 nan 0.000 0.515 259 D N -2.030 118.366 120.400 -0.007 0.000 2.653 259 D HA 0.478 5.097 4.640 -0.035 0.000 0.258 259 D C -0.296 175.959 176.300 -0.076 0.000 1.252 259 D CA -0.622 53.382 54.000 0.007 0.000 0.777 259 D CB 0.603 41.471 40.800 0.113 0.000 1.339 259 D HN -0.048 nan 8.370 nan 0.000 0.422 260 Y N 0.448 120.809 120.300 0.103 0.000 2.357 260 Y HA 0.301 4.830 4.550 -0.035 0.000 0.340 260 Y C -1.433 174.493 175.900 0.042 0.000 1.260 260 Y CA -1.056 57.055 58.100 0.017 0.000 1.425 260 Y CB -0.107 38.314 38.460 -0.066 0.000 1.326 260 Y HN 0.083 nan 8.280 nan 0.000 0.580 261 P HA 0.002 nan 4.420 nan 0.000 0.269 261 P C 0.333 177.715 177.300 0.137 0.000 1.209 261 P CA -0.044 63.145 63.100 0.147 0.000 0.776 261 P CB 0.571 32.331 31.700 0.100 0.000 0.876 262 E N 2.656 122.927 120.200 0.119 0.000 2.118 262 E HA -0.169 4.161 4.350 -0.035 0.000 0.195 262 E C 1.157 177.825 176.600 0.112 0.000 0.992 262 E CA 1.281 57.744 56.400 0.105 0.000 0.804 262 E CB -0.731 29.021 29.700 0.088 0.000 0.741 262 E HN 0.338 nan 8.360 nan 0.000 0.458 263 L N 0.887 122.193 121.223 0.138 0.000 2.240 263 L HA -0.065 4.254 4.340 -0.035 0.000 0.211 263 L C 2.529 179.571 176.870 0.286 0.000 1.106 263 L CA 0.316 55.283 54.840 0.212 0.000 0.793 263 L CB -0.186 42.037 42.059 0.273 0.000 0.927 263 L HN 0.093 nan 8.230 nan 0.000 0.446 264 V N 0.326 120.352 119.914 0.188 0.000 2.343 264 V HA -0.276 3.824 4.120 -0.035 0.000 0.247 264 V C 2.424 178.558 176.094 0.067 0.000 1.051 264 V CA 1.565 63.972 62.300 0.179 0.000 1.036 264 V CB -0.309 31.586 31.823 0.120 0.000 0.654 264 V HN 0.346 nan 8.190 nan 0.000 0.451 265 L N -0.477 120.765 121.223 0.031 0.000 2.083 265 L HA -0.199 4.120 4.340 -0.035 0.000 0.209 265 L C 2.578 179.405 176.870 -0.072 0.000 1.083 265 L CA 1.632 56.440 54.840 -0.053 0.000 0.752 265 L CB -0.503 41.574 42.059 0.030 0.000 0.899 265 L HN 0.393 nan 8.230 nan 0.000 0.433 266 E N -0.597 119.612 120.200 0.015 0.000 2.072 266 E HA -0.243 4.086 4.350 -0.035 0.000 0.191 266 E C 1.976 178.564 176.600 -0.019 0.000 0.985 266 E CA 1.231 57.630 56.400 -0.001 0.000 0.801 266 E CB -0.059 29.668 29.700 0.044 0.000 0.750 266 E HN 0.344 nan 8.360 nan 0.000 0.452 267 F N 0.565 120.446 119.950 -0.115 0.000 2.113 267 F HA -0.028 4.478 4.527 -0.035 0.000 0.297 267 F C 1.729 177.331 175.800 -0.330 0.000 1.103 267 F CA 1.632 59.529 58.000 -0.173 0.000 1.248 267 F CB -0.028 38.954 39.000 -0.030 0.000 0.999 267 F HN -0.083 nan 8.300 nan 0.000 0.475 268 A N -0.371 122.079 122.820 -0.616 0.000 2.508 268 A HA 0.249 4.548 4.320 -0.035 0.000 0.257 268 A C 1.980 178.970 177.584 -0.991 0.000 1.226 268 A CA -0.137 51.233 52.037 -1.112 0.000 0.947 268 A CB -0.606 17.475 19.000 -1.531 0.000 1.079 268 A HN 0.343 nan 8.150 nan 0.000 0.531 269 R N 1.397 121.494 120.500 -0.672 0.000 2.105 269 R HA -0.210 4.109 4.340 -0.035 0.000 0.239 269 R C 1.695 177.682 176.300 -0.522 0.000 1.135 269 R CA 2.105 57.913 56.100 -0.487 0.000 0.967 269 R CB -0.136 30.003 30.300 -0.269 0.000 0.861 269 R HN 0.737 nan 8.270 nan 0.000 0.442 270 E N -1.096 118.671 120.200 -0.722 0.000 2.418 270 E HA -0.169 4.161 4.350 -0.035 0.000 0.197 270 E C 0.725 176.923 176.600 -0.670 0.000 1.026 270 E CA 0.858 56.882 56.400 -0.627 0.000 0.862 270 E CB -0.099 29.242 29.700 -0.598 0.000 0.799 270 E HN 0.467 nan 8.360 nan 0.000 0.518 271 Y N 0.791 120.703 120.300 -0.646 0.000 2.497 271 Y HA 0.314 4.843 4.550 -0.035 0.000 0.265 271 Y C 0.890 176.570 175.900 -0.367 0.000 1.111 271 Y CA -0.486 57.184 58.100 -0.717 0.000 1.288 271 Y CB 0.029 37.976 38.460 -0.855 0.000 1.082 271 Y HN -0.043 nan 8.280 nan 0.000 0.536 272 L N 2.264 123.313 121.223 -0.289 0.000 2.439 272 L HA 0.261 4.580 4.340 -0.035 0.000 0.261 272 L C -1.998 174.828 176.870 -0.072 0.000 1.153 272 L CA -2.060 52.649 54.840 -0.219 0.000 0.808 272 L CB 0.258 42.026 42.059 -0.485 0.000 1.126 272 L HN -0.115 nan 8.230 nan 0.000 0.460 273 P HA -0.016 nan 4.420 nan 0.000 0.266 273 P C -0.719 176.624 177.300 0.071 0.000 1.195 273 P CA -0.232 62.883 63.100 0.025 0.000 0.768 273 P CB 0.368 32.070 31.700 0.004 0.000 0.838 274 E N 2.890 123.120 120.200 0.050 0.000 2.529 274 E HA -0.110 4.220 4.350 -0.035 0.000 0.259 274 E C 0.292 176.901 176.600 0.015 0.000 0.966 274 E CA 0.279 56.700 56.400 0.035 0.000 0.937 274 E CB -0.337 29.373 29.700 0.016 0.000 0.923 274 E HN 0.351 nan 8.360 nan 0.000 0.468 275 N N 2.035 120.714 118.700 -0.035 0.000 2.850 275 N HA -0.303 4.416 4.740 -0.035 0.000 0.249 275 N C 0.485 175.917 175.510 -0.130 0.000 1.060 275 N CA 1.242 54.232 53.050 -0.100 0.000 0.825 275 N CB -2.120 36.340 38.487 -0.046 0.000 1.132 275 N HN 0.703 nan 8.380 nan 0.000 0.564 276 Y N 0.418 120.660 120.300 -0.096 0.000 2.241 276 Y HA -0.074 4.455 4.550 -0.035 0.000 0.286 276 Y C 2.125 178.033 175.900 0.012 0.000 1.166 276 Y CA 1.793 59.771 58.100 -0.204 0.000 1.203 276 Y CB -0.477 37.736 38.460 -0.413 0.000 0.977 276 Y HN 0.087 nan 8.280 nan 0.000 0.529 277 K N 0.364 120.205 120.400 -0.932 0.000 2.283 277 K HA -0.150 4.149 4.320 -0.035 0.000 0.202 277 K C 0.996 177.497 176.600 -0.164 0.000 1.048 277 K CA 1.235 57.201 56.287 -0.535 0.000 0.948 277 K CB -0.164 31.966 32.500 -0.616 0.000 0.742 277 K HN 0.404 nan 8.250 nan 0.000 0.458 278 D N 1.131 121.463 120.400 -0.114 0.000 2.263 278 D HA -0.146 4.474 4.640 -0.035 0.000 0.208 278 D C 0.920 177.236 176.300 0.027 0.000 0.971 278 D CA 1.012 54.992 54.000 -0.034 0.000 0.867 278 D CB -0.062 40.726 40.800 -0.019 0.000 0.929 278 D HN 0.237 nan 8.370 nan 0.000 0.492 279 D N -0.421 120.041 120.400 0.104 0.000 2.349 279 D HA -0.005 4.615 4.640 -0.035 0.000 0.215 279 D C 1.877 178.222 176.300 0.073 0.000 1.016 279 D CA 0.058 54.131 54.000 0.122 0.000 0.870 279 D CB 0.125 41.071 40.800 0.244 0.000 0.917 279 D HN 0.147 nan 8.370 nan 0.000 0.524 280 M N 0.824 120.465 119.600 0.068 0.000 2.229 280 M HA -0.092 4.367 4.480 -0.035 0.000 0.264 280 M C 2.209 178.513 176.300 0.006 0.000 1.063 280 M CA 0.859 56.180 55.300 0.035 0.000 1.114 280 M CB -0.653 31.964 32.600 0.029 0.000 1.387 280 M HN -0.009 nan 8.290 nan 0.000 0.420 281 S N 0.502 116.205 115.700 0.005 0.000 2.383 281 S HA -0.107 4.342 4.470 -0.035 0.000 0.227 281 S C 1.525 176.122 174.600 -0.005 0.000 1.026 281 S CA 0.935 59.135 58.200 -0.001 0.000 0.981 281 S CB -0.504 62.695 63.200 -0.001 0.000 0.818 281 S HN 0.484 nan 8.310 nan 0.000 0.472 282 E N 1.826 122.024 120.200 -0.003 0.000 2.150 282 E HA 0.020 4.349 4.350 -0.035 0.000 0.193 282 E C 2.076 178.666 176.600 -0.017 0.000 0.985 282 E CA 0.697 57.091 56.400 -0.010 0.000 0.814 282 E CB -0.625 29.071 29.700 -0.006 0.000 0.752 282 E HN 0.569 nan 8.360 nan 0.000 0.466 283 I N 1.428 121.990 120.570 -0.014 0.000 2.493 283 I HA -0.224 3.925 4.170 -0.035 0.000 0.254 283 I C 2.071 178.180 176.117 -0.013 0.000 1.160 283 I CA 0.979 62.273 61.300 -0.010 0.000 1.445 283 I CB -0.211 37.771 38.000 -0.029 0.000 1.086 283 I HN 0.027 nan 8.210 nan 0.000 0.433 284 Q N 0.737 120.520 119.800 -0.028 0.000 2.431 284 Q HA -0.071 4.248 4.340 -0.035 0.000 0.210 284 Q C 0.345 176.312 176.000 -0.055 0.000 0.958 284 Q CA -0.037 55.737 55.803 -0.048 0.000 0.957 284 Q CB -0.207 28.516 28.738 -0.024 0.000 1.007 284 Q HN 0.313 nan 8.270 nan 0.000 0.511 285 E N 1.935 122.105 120.200 -0.049 0.000 2.708 285 E HA -0.107 4.222 4.350 -0.035 0.000 0.260 285 E C -0.489 176.066 176.600 -0.074 0.000 0.937 285 E CA 0.355 56.719 56.400 -0.060 0.000 0.953 285 E CB 0.503 30.152 29.700 -0.085 0.000 0.915 285 E HN -0.150 nan 8.360 nan 0.000 0.487 286 K N 5.747 126.115 120.400 -0.054 0.000 2.412 286 K HA 0.214 4.513 4.320 -0.035 0.000 0.281 286 K C 0.167 176.736 176.600 -0.052 0.000 1.027 286 K CA 0.023 56.283 56.287 -0.046 0.000 0.989 286 K CB -0.655 31.846 32.500 0.001 0.000 0.935 286 K HN 0.511 nan 8.250 nan 0.000 0.475 287 I N -0.119 120.413 120.570 -0.064 0.000 2.822 287 I HA 0.544 4.693 4.170 -0.035 0.000 0.312 287 I C 0.186 176.311 176.117 0.014 0.000 1.011 287 I CA -0.705 60.557 61.300 -0.063 0.000 1.105 287 I CB 2.169 40.113 38.000 -0.093 0.000 1.291 287 I HN 0.527 nan 8.210 nan 0.000 0.474 288 D N 1.946 122.348 120.400 0.003 0.000 2.338 288 D HA 0.190 4.809 4.640 -0.035 0.000 0.208 288 D C -0.180 176.320 176.300 0.333 0.000 0.997 288 D CA 1.282 55.386 54.000 0.172 0.000 0.880 288 D CB 0.510 41.455 40.800 0.241 0.000 0.980 288 D HN 0.552 nan 8.370 nan 0.000 0.509 289 F N -1.458 118.576 119.950 0.139 0.000 2.713 289 F HA 0.570 5.077 4.527 -0.033 0.000 0.311 289 F C -1.482 174.420 175.800 0.171 0.000 1.141 289 F CA -1.410 56.710 58.000 0.200 0.000 0.939 289 F CB 1.092 40.299 39.000 0.346 0.000 1.325 289 F HN -0.405 nan 8.300 nan 0.000 0.453 290 V N 1.749 121.893 119.914 0.384 0.000 2.417 290 V HA 0.748 4.847 4.120 -0.035 0.000 0.291 290 V C 0.314 176.653 176.094 0.409 0.000 1.024 290 V CA -0.456 62.001 62.300 0.262 0.000 0.861 290 V CB 1.342 33.325 31.823 0.266 0.000 0.985 290 V HN 1.149 nan 8.190 nan 0.000 0.436 291 G N 5.048 114.005 108.800 0.262 0.000 2.338 291 G HA2 0.639 4.578 3.960 -0.035 0.000 0.298 291 G HA3 0.639 4.578 3.960 -0.035 0.000 0.298 291 G C -0.832 174.170 174.900 0.171 0.000 1.140 291 G CA -0.465 44.788 45.100 0.255 0.000 0.860 291 G HN 0.588 nan 8.290 nan 0.000 0.470 292 L N 2.667 124.023 121.223 0.221 0.000 2.333 292 L HA 0.374 4.693 4.340 -0.035 0.000 0.280 292 L C -0.649 176.339 176.870 0.196 0.000 1.004 292 L CA -1.181 53.809 54.840 0.250 0.000 0.820 292 L CB 1.771 43.997 42.059 0.279 0.000 1.247 292 L HN 0.370 nan 8.230 nan 0.000 0.416 293 N N 2.352 121.163 118.700 0.185 0.000 2.473 293 N HA 0.469 5.188 4.740 -0.035 0.000 0.291 293 N C -1.289 174.330 175.510 0.183 0.000 1.083 293 N CA -0.234 52.887 53.050 0.117 0.000 0.951 293 N CB 1.784 40.349 38.487 0.129 0.000 1.164 293 N HN 0.447 nan 8.380 nan 0.000 0.480 294 Y N 1.094 121.314 120.300 -0.133 0.000 2.482 294 Y HA 0.338 4.867 4.550 -0.035 0.000 0.334 294 Y C -1.072 174.671 175.900 -0.261 0.000 1.091 294 Y CA -0.538 57.536 58.100 -0.044 0.000 1.027 294 Y CB 0.831 39.352 38.460 0.102 0.000 1.306 294 Y HN 0.581 nan 8.280 nan 0.000 0.446 295 Y N 1.762 121.569 120.300 -0.820 0.000 2.731 295 Y HA 0.319 4.849 4.550 -0.034 0.000 0.269 295 Y C 0.599 176.219 175.900 -0.466 0.000 1.156 295 Y CA 0.562 58.443 58.100 -0.366 0.000 1.191 295 Y CB 0.987 39.340 38.460 -0.178 0.000 1.382 295 Y HN 0.567 nan 8.280 nan 0.000 0.477 296 S N -0.930 114.333 115.700 -0.728 0.000 2.643 296 S HA 0.806 5.255 4.470 -0.035 0.000 0.270 296 S C -0.523 173.841 174.600 -0.394 0.000 1.166 296 S CA -0.426 57.557 58.200 -0.362 0.000 0.815 296 S CB 1.633 64.663 63.200 -0.283 0.000 1.139 296 S HN 0.287 nan 8.310 nan 0.000 0.472 297 G N -0.210 108.377 108.800 -0.354 0.000 2.498 297 G HA2 0.725 4.664 3.960 -0.035 0.000 0.312 297 G HA3 0.725 4.664 3.960 -0.035 0.000 0.312 297 G C -1.584 172.833 174.900 -0.805 0.000 1.230 297 G CA -0.638 44.228 45.100 -0.390 0.000 0.968 297 G HN 0.727 nan 8.290 nan 0.000 0.481 298 H N 0.489 119.285 119.070 -0.456 0.000 2.856 298 H HA 0.265 4.801 4.556 -0.034 0.000 0.355 298 H C -1.129 174.032 175.328 -0.277 0.000 1.079 298 H CA -0.622 55.161 56.048 -0.443 0.000 1.240 298 H CB 2.575 31.852 29.762 -0.808 0.000 1.701 298 H HN 0.422 nan 8.280 nan 0.000 0.527 299 L N 4.332 125.505 121.223 -0.083 0.000 2.331 299 L HA 0.315 4.634 4.340 -0.035 0.000 0.278 299 L C -0.146 176.782 176.870 0.097 0.000 1.106 299 L CA -0.127 54.706 54.840 -0.012 0.000 0.824 299 L CB 0.508 42.564 42.059 -0.004 0.000 1.142 299 L HN 0.484 nan 8.230 nan 0.000 0.443 300 V N 2.547 122.547 119.914 0.142 0.000 3.130 300 V HA 0.875 4.975 4.120 -0.035 0.000 0.310 300 V C -1.083 175.106 176.094 0.159 0.000 1.158 300 V CA -0.773 61.671 62.300 0.240 0.000 1.029 300 V CB 1.994 34.013 31.823 0.327 0.000 1.057 300 V HN 0.974 nan 8.190 nan 0.000 0.436 301 K N 2.052 122.544 120.400 0.153 0.000 2.532 301 K HA 0.617 4.916 4.320 -0.035 0.000 0.265 301 K C -1.272 175.402 176.600 0.123 0.000 0.948 301 K CA -0.713 55.651 56.287 0.129 0.000 0.842 301 K CB 2.175 34.737 32.500 0.103 0.000 1.392 301 K HN 0.777 nan 8.250 nan 0.000 0.436 302 F N 2.090 122.043 119.950 0.006 0.000 2.506 302 F HA 0.303 4.809 4.527 -0.035 0.000 0.351 302 F C -0.511 175.274 175.800 -0.025 0.000 1.136 302 F CA 0.866 58.852 58.000 -0.023 0.000 1.298 302 F CB 0.843 39.829 39.000 -0.024 0.000 1.145 302 F HN 0.755 nan 8.300 nan 0.000 0.593 303 D N 6.473 126.208 120.400 -1.108 0.000 2.548 303 D HA 0.254 4.873 4.640 -0.035 0.000 0.214 303 D C -2.570 173.217 176.300 -0.854 0.000 1.345 303 D CA -1.560 51.975 54.000 -0.775 0.000 0.945 303 D CB 1.881 42.476 40.800 -0.343 0.000 1.499 303 D HN 0.145 nan 8.370 nan 0.000 0.579 304 P HA 0.149 nan 4.420 nan 0.000 0.241 304 P C 0.312 177.475 177.300 -0.229 0.000 1.191 304 P CA 0.356 63.197 63.100 -0.432 0.000 0.771 304 P CB 0.524 32.115 31.700 -0.182 0.000 0.929 305 D N -1.043 119.228 120.400 -0.215 0.000 2.367 305 D HA 0.155 4.775 4.640 -0.035 0.000 0.207 305 D C 1.096 177.318 176.300 -0.131 0.000 1.034 305 D CA 0.223 54.143 54.000 -0.133 0.000 0.861 305 D CB 0.057 40.795 40.800 -0.103 0.000 0.943 305 D HN 0.072 nan 8.370 nan 0.000 0.515 309 K N -1.400 118.805 120.400 -0.325 0.000 3.291 309 K HA -0.132 4.167 4.320 -0.035 0.000 0.290 309 K C -0.719 175.677 176.600 -0.340 0.000 1.235 309 K CA 1.123 57.194 56.287 -0.361 0.000 0.848 309 K CB -1.840 30.540 32.500 -0.200 0.000 1.295 309 K HN 0.875 nan 8.250 nan 0.000 0.497 310 V N 0.292 120.037 119.914 -0.281 0.000 2.668 310 V HA 0.535 4.635 4.120 -0.035 0.000 0.304 310 V C -0.288 175.699 176.094 -0.180 0.000 1.071 310 V CA -0.778 61.419 62.300 -0.173 0.000 0.894 310 V CB 2.331 34.086 31.823 -0.113 0.000 1.008 310 V HN 0.173 nan 8.190 nan 0.000 0.425 311 S N 3.724 119.368 115.700 -0.095 0.000 2.566 311 S HA 0.815 5.264 4.470 -0.035 0.000 0.298 311 S C -1.021 173.677 174.600 0.163 0.000 1.083 311 S CA -0.532 57.624 58.200 -0.073 0.000 0.978 311 S CB 1.634 64.808 63.200 -0.044 0.000 1.073 311 S HN 0.416 nan 8.310 nan 0.000 0.491 312 F N 1.902 121.871 119.950 0.033 0.000 2.394 312 F HA 0.514 5.020 4.527 -0.034 0.000 0.340 312 F C 0.421 176.263 175.800 0.069 0.000 1.105 312 F CA -1.754 56.293 58.000 0.079 0.000 1.124 312 F CB 1.195 40.261 39.000 0.110 0.000 1.145 312 F HN 0.295 nan 8.300 nan 0.000 0.505 313 V N 2.976 123.044 119.914 0.256 0.000 2.409 313 V HA 0.450 4.549 4.120 -0.035 0.000 0.291 313 V C -0.179 175.989 176.094 0.124 0.000 1.020 313 V CA -0.671 61.721 62.300 0.154 0.000 0.848 313 V CB 1.267 33.153 31.823 0.105 0.000 0.990 313 V HN 0.834 nan 8.190 nan 0.000 0.430 314 E N 5.165 125.435 120.200 0.116 0.000 2.413 314 E HA 0.264 4.593 4.350 -0.035 0.000 0.263 314 E C -0.005 176.633 176.600 0.064 0.000 1.015 314 E CA 0.033 56.489 56.400 0.094 0.000 0.916 314 E CB 0.648 30.404 29.700 0.094 0.000 0.947 314 E HN 0.784 nan 8.360 nan 0.000 0.440 315 R N 2.451 122.981 120.500 0.049 0.000 2.923 315 R HA 0.157 4.476 4.340 -0.035 0.000 0.252 315 R C 0.171 176.496 176.300 0.043 0.000 1.130 315 R CA -0.903 55.218 56.100 0.036 0.000 1.043 315 R CB 0.767 31.077 30.300 0.017 0.000 1.205 315 R HN 0.584 nan 8.270 nan 0.000 0.495 316 D N 0.556 120.979 120.400 0.039 0.000 1.852 316 D HA 0.038 4.657 4.640 -0.035 0.000 0.277 316 D C -0.032 176.300 176.300 0.053 0.000 1.056 316 D CA 0.990 55.017 54.000 0.044 0.000 0.962 316 D CB -0.035 40.789 40.800 0.039 0.000 1.390 316 D HN 0.287 nan 8.370 nan 0.000 0.518 317 L N -0.624 120.631 121.223 0.054 0.000 0.922 317 L HA -0.158 4.161 4.340 -0.035 0.000 0.363 317 L C -2.203 174.720 176.870 0.090 0.000 1.004 317 L CA -0.612 54.269 54.840 0.068 0.000 1.212 317 L CB -1.199 40.897 42.059 0.062 0.000 0.106 317 L HN 0.335 nan 8.230 nan 0.000 0.197 318 P HA 0.154 nan 4.420 nan 0.000 0.265 318 P C -0.636 176.771 177.300 0.178 0.000 1.187 318 P CA 0.363 63.548 63.100 0.142 0.000 0.766 318 P CB 0.777 32.573 31.700 0.160 0.000 0.820 319 K N 0.389 120.903 120.400 0.189 0.000 2.395 319 K HA 0.475 4.775 4.320 -0.035 0.000 0.247 319 K C 0.541 177.253 176.600 0.187 0.000 0.973 319 K CA -0.675 55.718 56.287 0.176 0.000 0.828 319 K CB 1.754 34.329 32.500 0.124 0.000 1.272 319 K HN 0.469 nan 8.250 nan 0.000 0.439 320 T N -1.946 112.629 114.554 0.035 0.000 2.814 320 T HA 0.322 4.651 4.350 -0.035 0.000 0.284 320 T C 1.241 175.792 174.700 -0.248 0.000 0.998 320 T CA -0.135 61.787 62.100 -0.298 0.000 0.935 320 T CB 1.121 69.572 68.868 -0.696 0.000 1.167 320 T HN 0.528 nan 8.240 nan 0.000 0.545 321 A N 0.263 122.848 122.820 -0.392 0.000 2.125 321 A HA 0.037 4.336 4.320 -0.035 0.000 0.219 321 A C 2.188 179.573 177.584 -0.332 0.000 1.156 321 A CA 1.043 52.919 52.037 -0.269 0.000 0.671 321 A CB -0.914 17.925 19.000 -0.268 0.000 0.794 321 A HN 0.792 nan 8.150 nan 0.000 0.459 322 M N -1.593 117.683 119.600 -0.541 0.000 2.556 322 M HA 0.157 4.617 4.480 -0.035 0.000 0.245 322 M C 1.443 177.533 176.300 -0.350 0.000 1.128 322 M CA 0.967 55.873 55.300 -0.657 0.000 1.069 322 M CB -0.824 30.821 32.600 -1.591 0.000 1.469 322 M HN 0.720 nan 8.290 nan 0.000 0.494 323 G N 0.449 109.150 108.800 -0.166 0.000 2.143 323 G HA2 -0.199 3.740 3.960 -0.035 0.000 0.248 323 G HA3 -0.199 3.740 3.960 -0.035 0.000 0.248 323 G C -0.635 174.395 174.900 0.216 0.000 0.991 323 G CA -0.269 44.856 45.100 0.041 0.000 0.689 323 G HN 0.454 nan 8.290 nan 0.000 0.522 324 W N 1.650 122.949 121.300 -0.003 0.000 2.311 324 W HA 0.547 5.186 4.660 -0.036 0.000 0.310 324 W C 0.670 177.187 176.519 -0.004 0.000 1.274 324 W CA -1.543 55.794 57.345 -0.012 0.000 1.215 324 W CB 0.209 29.668 29.460 -0.002 0.000 1.227 324 W HN 0.269 nan 8.180 nan 0.000 0.523 325 E N 3.061 123.345 120.200 0.140 0.000 2.344 325 E HA 0.140 4.469 4.350 -0.035 0.000 0.270 325 E C -0.123 176.577 176.600 0.168 0.000 1.021 325 E CA -0.114 56.346 56.400 0.100 0.000 0.887 325 E CB 0.909 30.601 29.700 -0.013 0.000 0.997 325 E HN 0.235 nan 8.360 nan 0.000 0.429 326 I N 3.627 124.343 120.570 0.245 0.000 2.308 326 I HA 0.073 4.223 4.170 -0.035 0.000 0.293 326 I C -0.521 175.736 176.117 0.233 0.000 1.078 326 I CA -0.441 61.068 61.300 0.349 0.000 1.292 326 I CB 0.449 38.697 38.000 0.413 0.000 1.423 326 I HN 0.228 nan 8.210 nan 0.000 0.493 327 V N 7.841 127.913 119.914 0.264 0.000 2.465 327 V HA 0.186 4.285 4.120 -0.035 0.000 0.263 327 V C -1.877 174.312 176.094 0.159 0.000 0.981 327 V CA -1.010 61.411 62.300 0.202 0.000 0.838 327 V CB 1.001 32.974 31.823 0.251 0.000 1.068 327 V HN 0.524 nan 8.190 nan 0.000 0.458 328 P HA -0.191 nan 4.420 nan 0.000 0.217 328 P C 1.657 178.800 177.300 -0.262 0.000 1.148 328 P CA 1.295 64.026 63.100 -0.614 0.000 0.828 328 P CB 0.295 31.636 31.700 -0.598 0.000 0.783 329 E N -0.236 119.896 120.200 -0.113 0.000 2.333 329 E HA -0.111 4.218 4.350 -0.035 0.000 0.198 329 E C 2.013 178.453 176.600 -0.267 0.000 1.007 329 E CA 1.497 57.847 56.400 -0.084 0.000 0.845 329 E CB -1.422 28.278 29.700 -0.000 0.000 0.766 329 E HN 0.212 nan 8.360 nan 0.000 0.507 330 G N 1.865 110.439 108.800 -0.377 0.000 2.432 330 G HA2 -0.202 3.737 3.960 -0.035 0.000 0.219 330 G HA3 -0.202 3.737 3.960 -0.035 0.000 0.219 330 G C 1.584 176.014 174.900 -0.783 0.000 1.135 330 G CA 0.573 45.225 45.100 -0.745 0.000 0.767 330 G HN 0.335 nan 8.290 nan 0.000 0.550 331 I N -0.793 119.328 120.570 -0.749 0.000 2.546 331 I HA -0.035 4.114 4.170 -0.035 0.000 0.255 331 I C 2.342 178.400 176.117 -0.098 0.000 1.163 331 I CA 0.721 61.734 61.300 -0.477 0.000 1.457 331 I CB 0.029 37.976 38.000 -0.090 0.000 1.092 331 I HN 0.342 nan 8.210 nan 0.000 0.434 332 Y N 0.134 120.341 120.300 -0.155 0.000 2.184 332 Y HA -0.298 4.232 4.550 -0.034 0.000 0.290 332 Y C 2.213 178.064 175.900 -0.081 0.000 1.129 332 Y CA 1.710 59.762 58.100 -0.080 0.000 1.144 332 Y CB -0.880 37.542 38.460 -0.062 0.000 0.995 332 Y HN 0.323 nan 8.280 nan 0.000 0.513 333 W N 0.634 121.679 121.300 -0.425 0.000 2.335 333 W HA -0.266 4.372 4.660 -0.036 0.000 0.311 333 W C 2.085 178.419 176.519 -0.309 0.000 1.213 333 W CA 2.297 59.349 57.345 -0.488 0.000 1.274 333 W CB -0.565 28.523 29.460 -0.620 0.000 1.148 333 W HN 0.204 nan 8.180 nan 0.000 0.498 334 I N 0.536 121.133 120.570 0.046 0.000 2.394 334 I HA -0.231 3.919 4.170 -0.035 0.000 0.251 334 I C 2.261 178.330 176.117 -0.081 0.000 1.136 334 I CA 1.537 62.894 61.300 0.094 0.000 1.425 334 I CB -0.806 37.402 38.000 0.346 0.000 1.079 334 I HN 0.049 nan 8.210 nan 0.000 0.425 335 L N -0.214 120.928 121.223 -0.135 0.000 2.027 335 L HA -0.200 4.119 4.340 -0.035 0.000 0.206 335 L C 2.563 179.279 176.870 -0.256 0.000 1.074 335 L CA 1.117 55.875 54.840 -0.137 0.000 0.745 335 L CB -0.761 41.256 42.059 -0.070 0.000 0.898 335 L HN 0.083 nan 8.230 nan 0.000 0.433 336 K N 0.377 120.517 120.400 -0.435 0.000 2.002 336 K HA -0.219 4.080 4.320 -0.035 0.000 0.209 336 K C 2.084 178.430 176.600 -0.424 0.000 1.048 336 K CA 1.376 57.383 56.287 -0.467 0.000 0.930 336 K CB -0.357 31.736 32.500 -0.677 0.000 0.714 336 K HN 0.073 nan 8.250 nan 0.000 0.438 337 K N 1.133 121.184 120.400 -0.581 0.000 2.063 337 K HA -0.105 4.194 4.320 -0.035 0.000 0.208 337 K C 2.049 178.532 176.600 -0.195 0.000 1.048 337 K CA 0.886 56.863 56.287 -0.516 0.000 0.928 337 K CB -0.405 31.504 32.500 -0.986 0.000 0.713 337 K HN -0.051 nan 8.250 nan 0.000 0.442 338 V N 0.772 120.565 119.914 -0.201 0.000 2.427 338 V HA -0.235 3.864 4.120 -0.035 0.000 0.248 338 V C 2.249 178.215 176.094 -0.214 0.000 1.051 338 V CA 2.096 64.195 62.300 -0.334 0.000 1.048 338 V CB -0.285 31.227 31.823 -0.518 0.000 0.666 338 V HN 0.430 nan 8.190 nan 0.000 0.456 339 K N -0.171 120.114 120.400 -0.192 0.000 2.057 339 K HA -0.258 4.041 4.320 -0.035 0.000 0.207 339 K C 2.112 178.608 176.600 -0.173 0.000 1.049 339 K CA 2.173 58.363 56.287 -0.161 0.000 0.931 339 K CB -0.281 32.132 32.500 -0.144 0.000 0.714 339 K HN 0.567 nan 8.250 nan 0.000 0.440 340 E N 0.275 120.360 120.200 -0.192 0.000 2.097 340 E HA -0.218 4.111 4.350 -0.035 0.000 0.196 340 E C 1.617 178.086 176.600 -0.219 0.000 1.000 340 E CA 1.912 58.200 56.400 -0.187 0.000 0.804 340 E CB 0.173 29.753 29.700 -0.201 0.000 0.740 340 E HN 0.425 nan 8.360 nan 0.000 0.454 341 E N -1.713 118.324 120.200 -0.272 0.000 2.127 341 E HA -0.066 4.263 4.350 -0.035 0.000 0.191 341 E C 0.955 177.076 176.600 -0.799 0.000 0.964 341 E CA 0.704 56.792 56.400 -0.519 0.000 0.832 341 E CB 0.303 29.699 29.700 -0.508 0.000 0.790 341 E HN 0.347 nan 8.360 nan 0.000 0.465 342 Y N -0.808 119.374 120.300 -0.197 0.000 2.448 342 Y HA 0.217 4.746 4.550 -0.035 0.000 0.257 342 Y C 0.249 175.840 175.900 -0.514 0.000 1.089 342 Y CA -0.526 57.325 58.100 -0.416 0.000 1.245 342 Y CB 0.503 38.678 38.460 -0.475 0.000 1.282 342 Y HN -0.125 nan 8.280 nan 0.000 0.529 343 N N 1.311 119.884 118.700 -0.213 0.000 2.705 343 N HA -0.129 4.591 4.740 -0.035 0.000 0.255 343 N C -2.827 172.594 175.510 -0.148 0.000 1.008 343 N CA 0.255 53.206 53.050 -0.165 0.000 0.742 343 N CB -0.433 37.969 38.487 -0.141 0.000 0.906 343 N HN 0.179 nan 8.380 nan 0.000 0.541 344 P HA 0.122 nan 4.420 nan 0.000 0.269 344 P C -1.694 175.646 177.300 0.067 0.000 1.209 344 P CA -0.969 62.153 63.100 0.035 0.000 0.776 344 P CB 0.496 32.271 31.700 0.124 0.000 0.876 345 P HA -0.046 nan 4.420 nan 0.000 0.217 345 P C 0.097 177.452 177.300 0.090 0.000 1.151 345 P CA 1.485 64.643 63.100 0.097 0.000 0.828 345 P CB 0.504 32.279 31.700 0.125 0.000 0.788 346 E N -0.917 119.369 120.200 0.143 0.000 2.293 346 E HA 0.497 4.826 4.350 -0.035 0.000 0.270 346 E C -1.229 175.456 176.600 0.143 0.000 0.879 346 E CA -0.940 55.518 56.400 0.096 0.000 0.756 346 E CB 3.068 32.857 29.700 0.148 0.000 1.208 346 E HN -0.289 nan 8.360 nan 0.000 0.428 347 V N 2.276 122.185 119.914 -0.007 0.000 2.735 347 V HA 0.463 4.562 4.120 -0.035 0.000 0.310 347 V C -1.351 174.656 176.094 -0.144 0.000 1.061 347 V CA -0.813 61.524 62.300 0.062 0.000 0.913 347 V CB 1.281 33.130 31.823 0.043 0.000 1.005 347 V HN 0.591 nan 8.190 nan 0.000 0.428 348 Y N 2.685 123.059 120.300 0.124 0.000 2.442 348 Y HA 0.538 5.067 4.550 -0.035 0.000 0.344 348 Y C -0.021 175.948 175.900 0.115 0.000 0.976 348 Y CA -0.972 57.163 58.100 0.059 0.000 1.040 348 Y CB 1.915 40.370 38.460 -0.008 0.000 1.228 348 Y HN 0.359 nan 8.280 nan 0.000 0.451 349 I N 3.631 124.367 120.570 0.276 0.000 2.347 349 I HA 0.024 4.173 4.170 -0.035 0.000 0.294 349 I C 1.098 177.333 176.117 0.195 0.000 1.090 349 I CA 0.297 61.729 61.300 0.220 0.000 1.314 349 I CB 0.504 38.647 38.000 0.239 0.000 1.423 349 I HN 0.816 nan 8.210 nan 0.000 0.503 350 T N 2.687 117.311 114.554 0.116 0.000 3.067 350 T HA 0.212 4.541 4.350 -0.035 0.000 0.257 350 T C 0.529 175.226 174.700 -0.004 0.000 1.105 350 T CA 0.143 62.219 62.100 -0.039 0.000 1.104 350 T CB 0.321 69.119 68.868 -0.116 0.000 0.925 350 T HN 0.576 nan 8.240 nan 0.000 0.498 351 E N 0.811 121.020 120.200 0.016 0.000 2.352 351 E HA 0.473 4.802 4.350 -0.035 0.000 0.280 351 E C -1.434 175.062 176.600 -0.172 0.000 0.930 351 E CA -0.815 55.604 56.400 0.032 0.000 0.765 351 E CB 1.954 31.705 29.700 0.085 0.000 1.219 351 E HN 0.203 nan 8.360 nan 0.000 0.434 352 N N 1.424 120.037 118.700 -0.145 0.000 2.635 352 N HA 0.505 5.224 4.740 -0.035 0.000 0.260 352 N C -1.364 174.229 175.510 0.139 0.000 1.078 352 N CA -0.176 52.765 53.050 -0.183 0.000 1.012 352 N CB 2.102 40.597 38.487 0.013 0.000 1.677 352 N HN 0.677 nan 8.380 nan 0.000 0.514 353 G N 0.808 109.758 108.800 0.250 0.000 2.342 353 G HA2 0.732 4.671 3.960 -0.035 0.000 0.297 353 G HA3 0.732 4.671 3.960 -0.035 0.000 0.297 353 G C -2.130 172.786 174.900 0.027 0.000 1.313 353 G CA -0.022 45.287 45.100 0.348 0.000 0.830 353 G HN 0.743 nan 8.290 nan 0.000 0.506 354 A N -1.388 121.348 122.820 -0.141 0.000 2.574 354 A HA 0.988 5.287 4.320 -0.035 0.000 0.297 354 A C -0.309 176.702 177.584 -0.954 0.000 1.062 354 A CA 0.259 51.903 52.037 -0.655 0.000 0.686 354 A CB 1.382 19.699 19.000 -1.138 0.000 1.285 354 A HN 2.430 nan 8.150 nan 0.000 0.403 355 A N 1.030 122.953 122.820 -1.495 0.000 2.290 355 A HA 0.850 5.149 4.320 -0.035 0.000 0.310 355 A C -1.090 175.858 177.584 -1.060 0.000 1.202 355 A CA -0.119 51.116 52.037 -1.336 0.000 0.837 355 A CB -0.035 18.076 19.000 -1.482 0.000 1.139 355 A HN 0.829 nan 8.150 nan 0.000 0.509 356 F N -0.009 119.757 119.950 -0.307 0.000 2.613 356 F HA 0.319 4.825 4.527 -0.035 0.000 0.314 356 F C -0.265 175.470 175.800 -0.107 0.000 1.075 356 F CA -0.978 56.919 58.000 -0.170 0.000 0.945 356 F CB 1.925 40.859 39.000 -0.110 0.000 1.310 356 F HN 0.507 nan 8.300 nan 0.000 0.467 357 D N 2.170 122.665 120.400 0.159 0.000 2.551 357 D HA 0.075 4.694 4.640 -0.035 0.000 0.223 357 D C -0.587 175.780 176.300 0.112 0.000 1.144 357 D CA 0.122 54.180 54.000 0.097 0.000 1.025 357 D CB -0.158 40.685 40.800 0.071 0.000 1.085 357 D HN 0.338 nan 8.370 nan 0.000 0.506 358 D N 0.737 121.222 120.400 0.142 0.000 2.399 358 D HA 0.137 4.756 4.640 -0.035 0.000 0.241 358 D C 0.681 177.066 176.300 0.143 0.000 1.133 358 D CA 0.004 54.093 54.000 0.148 0.000 0.890 358 D CB 1.803 42.742 40.800 0.232 0.000 1.201 358 D HN 0.036 nan 8.370 nan 0.000 0.432 359 V N -1.319 118.607 119.914 0.020 0.000 2.841 359 V HA 0.342 4.441 4.120 -0.035 0.000 0.310 359 V C 0.049 176.015 176.094 -0.213 0.000 1.090 359 V CA -1.248 61.016 62.300 -0.060 0.000 0.930 359 V CB 1.636 33.450 31.823 -0.015 0.000 1.014 359 V HN 0.273 nan 8.190 nan 0.000 0.425 360 V N 1.969 121.672 119.914 -0.350 0.000 2.446 360 V HA 0.272 4.371 4.120 -0.035 0.000 0.276 360 V C 0.927 176.917 176.094 -0.172 0.000 1.030 360 V CA 0.289 62.380 62.300 -0.349 0.000 1.033 360 V CB 0.156 31.742 31.823 -0.395 0.000 0.993 360 V HN 0.965 nan 8.190 nan 0.000 0.477 361 S N 3.800 119.421 115.700 -0.132 0.000 2.608 361 S HA 0.318 4.768 4.470 -0.035 0.000 0.261 361 S C 1.785 176.364 174.600 -0.036 0.000 1.314 361 S CA 0.159 58.338 58.200 -0.035 0.000 0.992 361 S CB 0.985 64.227 63.200 0.071 0.000 0.935 361 S HN 1.012 nan 8.310 nan 0.000 0.564 362 E N 1.211 121.408 120.200 -0.006 0.000 2.118 362 E HA -0.234 4.096 4.350 -0.035 0.000 0.195 362 E C 1.242 177.839 176.600 -0.006 0.000 0.992 362 E CA 1.706 58.100 56.400 -0.009 0.000 0.804 362 E CB -1.116 nan 29.700 nan 0.000 0.741 362 E HN 0.828 nan 8.360 nan 0.000 0.458 363 D N -1.509 118.902 120.400 0.019 0.000 2.392 363 D HA 0.165 4.784 4.640 -0.035 0.000 0.228 363 D C 1.503 177.799 176.300 -0.007 0.000 1.003 363 D CA 1.070 55.086 54.000 0.027 0.000 0.917 363 D CB -0.496 40.358 40.800 0.090 0.000 0.890 363 D HN 0.969 nan 8.370 nan 0.000 0.532 364 G N -0.209 108.563 108.800 -0.046 0.000 2.143 364 G HA2 -0.311 3.628 3.960 -0.035 0.000 0.249 364 G HA3 -0.311 3.628 3.960 -0.035 0.000 0.249 364 G C 0.264 175.090 174.900 -0.123 0.000 0.981 364 G CA 0.075 45.127 45.100 -0.081 0.000 0.665 364 G HN 0.479 nan 8.290 nan 0.000 0.528 365 R N -0.943 119.446 120.500 -0.185 0.000 2.758 365 R HA 0.638 4.957 4.340 -0.035 0.000 0.265 365 R C -0.435 175.580 176.300 -0.475 0.000 1.016 365 R CA -0.702 55.206 56.100 -0.320 0.000 1.040 365 R CB 1.942 31.974 30.300 -0.447 0.000 1.152 365 R HN 0.098 nan 8.270 nan 0.000 0.503 366 V N 3.327 122.995 119.914 -0.410 0.000 2.313 366 V HA 0.190 4.289 4.120 -0.035 0.000 0.278 366 V C -0.258 175.662 176.094 -0.291 0.000 1.017 366 V CA -0.690 61.416 62.300 -0.325 0.000 0.823 366 V CB 1.012 32.721 31.823 -0.191 0.000 1.010 366 V HN 0.628 nan 8.190 nan 0.000 0.443 367 H N 4.450 123.512 119.070 -0.013 0.000 2.820 367 H HA 0.180 4.714 4.556 -0.036 0.000 0.248 367 H C 0.061 175.373 175.328 -0.027 0.000 1.714 367 H CA -0.475 55.569 56.048 -0.006 0.000 1.334 367 H CB 0.187 29.940 29.762 -0.016 0.000 1.693 367 H HN 0.759 nan 8.280 nan 0.000 0.548 368 D N 1.336 121.764 120.400 0.047 0.000 2.896 368 D HA -0.045 4.574 4.640 -0.035 0.000 0.240 368 D C 1.211 177.481 176.300 -0.051 0.000 1.193 368 D CA -0.469 53.526 54.000 -0.008 0.000 0.983 368 D CB 0.666 41.482 40.800 0.027 0.000 1.074 368 D HN 0.185 nan 8.370 nan 0.000 0.496 369 Q N 1.906 121.671 119.800 -0.059 0.000 2.181 369 Q HA -0.246 4.073 4.340 -0.035 0.000 0.205 369 Q C 1.310 177.213 176.000 -0.162 0.000 0.980 369 Q CA 1.985 57.731 55.803 -0.095 0.000 0.862 369 Q CB -0.205 28.490 28.738 -0.070 0.000 0.905 369 Q HN 0.514 nan 8.270 nan 0.000 0.429 370 N N -0.418 118.118 118.700 -0.273 0.000 2.166 370 N HA -0.196 4.523 4.740 -0.035 0.000 0.186 370 N C 1.587 176.964 175.510 -0.222 0.000 1.019 370 N CA 1.587 54.362 53.050 -0.458 0.000 0.856 370 N CB -0.541 37.270 38.487 -1.125 0.000 0.993 370 N HN 0.247 nan 8.380 nan 0.000 0.426 371 R N 0.415 120.870 120.500 -0.075 0.000 2.066 371 R HA 0.158 4.477 4.340 -0.035 0.000 0.232 371 R C 2.149 178.457 176.300 0.014 0.000 1.131 371 R CA 0.941 57.145 56.100 0.173 0.000 0.955 371 R CB -0.246 30.146 30.300 0.154 0.000 0.851 371 R HN 0.211 nan 8.270 nan 0.000 0.432 372 I N 1.159 121.608 120.570 -0.201 0.000 2.151 372 I HA -0.336 3.813 4.170 -0.035 0.000 0.243 372 I C 1.604 177.443 176.117 -0.464 0.000 1.080 372 I CA 1.499 62.434 61.300 -0.609 0.000 1.339 372 I CB -0.436 37.189 38.000 -0.625 0.000 1.039 372 I HN 0.228 nan 8.210 nan 0.000 0.409 373 D N -0.034 120.261 120.400 -0.174 0.000 2.097 373 D HA -0.222 4.397 4.640 -0.035 0.000 0.195 373 D C 1.915 178.278 176.300 0.104 0.000 0.989 373 D CA 1.270 55.244 54.000 -0.043 0.000 0.827 373 D CB -0.454 40.340 40.800 -0.009 0.000 0.966 373 D HN 0.351 nan 8.370 nan 0.000 0.456 374 Y N 1.241 121.609 120.300 0.114 0.000 2.097 374 Y HA -0.199 4.330 4.550 -0.036 0.000 0.282 374 Y C 2.211 178.325 175.900 0.357 0.000 1.152 374 Y CA 1.457 59.740 58.100 0.306 0.000 1.136 374 Y CB -0.585 38.099 38.460 0.373 0.000 0.975 374 Y HN -0.073 nan 8.280 nan 0.000 0.498 375 L N 0.263 121.766 121.223 0.466 0.000 2.012 375 L HA -0.270 4.049 4.340 -0.035 0.000 0.210 375 L C 2.694 179.781 176.870 0.362 0.000 1.073 375 L CA 2.004 57.100 54.840 0.427 0.000 0.748 375 L CB -0.545 41.668 42.059 0.257 0.000 0.891 375 L HN 0.200 nan 8.230 nan 0.000 0.431 376 K N -0.284 120.208 120.400 0.154 0.000 2.032 376 K HA -0.225 4.074 4.320 -0.035 0.000 0.209 376 K C 2.069 178.810 176.600 0.235 0.000 1.048 376 K CA 1.541 58.017 56.287 0.315 0.000 0.927 376 K CB -0.171 32.442 32.500 0.187 0.000 0.712 376 K HN 0.321 nan 8.250 nan 0.000 0.441 377 A N 0.084 122.981 122.820 0.129 0.000 1.972 377 A HA -0.172 4.127 4.320 -0.035 0.000 0.219 377 A C 1.651 179.227 177.584 -0.014 0.000 1.169 377 A CA 1.642 53.693 52.037 0.023 0.000 0.635 377 A CB -0.673 18.286 19.000 -0.068 0.000 0.810 377 A HN 0.418 nan 8.150 nan 0.000 0.446 378 H N -0.598 118.521 119.070 0.081 0.000 2.372 378 H HA 0.137 4.672 4.556 -0.036 0.000 0.301 378 H C 1.862 177.340 175.328 0.249 0.000 1.065 378 H CA 1.561 57.695 56.048 0.143 0.000 1.364 378 H CB -0.127 29.731 29.762 0.161 0.000 1.406 378 H HN 0.419 nan 8.280 nan 0.000 0.521 379 I N 0.126 120.925 120.570 0.381 0.000 2.423 379 I HA -0.204 3.945 4.170 -0.035 0.000 0.254 379 I C 2.534 178.906 176.117 0.425 0.000 1.151 379 I CA 1.204 62.698 61.300 0.324 0.000 1.421 379 I CB -0.347 37.821 38.000 0.280 0.000 1.079 379 I HN 0.369 nan 8.210 nan 0.000 0.431 380 G N -0.141 108.832 108.800 0.289 0.000 2.394 380 G HA2 -0.190 3.749 3.960 -0.035 0.000 0.215 380 G HA3 -0.190 3.749 3.960 -0.035 0.000 0.215 380 G C 1.580 176.629 174.900 0.248 0.000 1.165 380 G CA 0.193 45.420 45.100 0.212 0.000 0.784 380 G HN 0.235 nan 8.290 nan 0.000 0.535 381 Q N 0.616 120.524 119.800 0.180 0.000 2.124 381 Q HA -0.004 4.315 4.340 -0.035 0.000 0.202 381 Q C 2.929 179.078 176.000 0.250 0.000 0.977 381 Q CA 1.422 57.315 55.803 0.149 0.000 0.850 381 Q CB -0.697 28.083 28.738 0.070 0.000 0.901 381 Q HN 0.445 nan 8.270 nan 0.000 0.429 382 A N -0.334 122.675 122.820 0.315 0.000 1.898 382 A HA -0.175 4.124 4.320 -0.035 0.000 0.216 382 A C 1.898 179.655 177.584 0.289 0.000 1.181 382 A CA 1.198 53.443 52.037 0.346 0.000 0.620 382 A CB -1.088 18.187 19.000 0.458 0.000 0.819 382 A HN 0.542 nan 8.150 nan 0.000 0.442 383 W N 1.073 122.408 121.300 0.058 0.000 2.321 383 W HA -0.259 4.388 4.660 -0.022 0.000 0.306 383 W C 2.180 178.572 176.519 -0.211 0.000 1.217 383 W CA 2.418 59.530 57.345 -0.388 0.000 1.257 383 W CB -0.051 29.096 29.460 -0.523 0.000 1.145 383 W HN 0.305 nan 8.180 nan 0.000 0.509 384 K N 0.080 120.521 120.400 0.069 0.000 2.097 384 K HA -0.152 4.147 4.320 -0.035 0.000 0.206 384 K C 2.150 178.712 176.600 -0.064 0.000 1.049 384 K CA 1.704 57.937 56.287 -0.090 0.000 0.933 384 K CB -0.512 31.993 32.500 0.008 0.000 0.717 384 K HN 0.136 nan 8.250 nan 0.000 0.442 385 A N 1.136 124.023 122.820 0.110 0.000 1.930 385 A HA -0.103 4.196 4.320 -0.035 0.000 0.217 385 A C 2.059 179.595 177.584 -0.080 0.000 1.175 385 A CA 1.334 53.422 52.037 0.086 0.000 0.627 385 A CB -0.517 18.530 19.000 0.078 0.000 0.815 385 A HN 0.348 nan 8.150 nan 0.000 0.443 386 I N -0.503 119.970 120.570 -0.163 0.000 2.163 386 I HA -0.289 3.860 4.170 -0.035 0.000 0.243 386 I C 2.594 178.507 176.117 -0.340 0.000 1.085 386 I CA 1.225 62.383 61.300 -0.237 0.000 1.347 386 I CB -0.285 37.526 38.000 -0.314 0.000 1.044 386 I HN 0.264 nan 8.210 nan 0.000 0.408 387 Q N 0.817 120.286 119.800 -0.551 0.000 2.197 387 Q HA -0.207 4.112 4.340 -0.035 0.000 0.207 387 Q C 1.415 177.250 176.000 -0.275 0.000 0.984 387 Q CA 1.450 56.935 55.803 -0.530 0.000 0.869 387 Q CB -0.407 27.879 28.738 -0.754 0.000 0.906 387 Q HN 0.603 nan 8.270 nan 0.000 0.426 388 E N -1.091 118.996 120.200 -0.188 0.000 2.394 388 E HA 0.279 4.608 4.350 -0.035 0.000 0.191 388 E C 0.469 177.012 176.600 -0.095 0.000 1.044 388 E CA 0.295 56.636 56.400 -0.100 0.000 0.939 388 E CB 0.329 30.021 29.700 -0.014 0.000 1.089 388 E HN 0.428 nan 8.360 nan 0.000 0.456 389 G N 0.824 109.556 108.800 -0.113 0.000 2.176 389 G HA2 -0.262 3.677 3.960 -0.035 0.000 0.232 389 G HA3 -0.262 3.677 3.960 -0.035 0.000 0.232 389 G C 0.402 175.253 174.900 -0.082 0.000 0.986 389 G CA -0.115 44.931 45.100 -0.090 0.000 0.643 389 G HN 0.186 nan 8.290 nan 0.000 0.522 390 V N 2.887 122.750 119.914 -0.086 0.000 2.470 390 V HA 0.340 4.439 4.120 -0.035 0.000 0.276 390 V C -0.817 175.250 176.094 -0.045 0.000 1.040 390 V CA -0.477 61.780 62.300 -0.071 0.000 1.008 390 V CB 1.241 33.020 31.823 -0.075 0.000 0.990 390 V HN 0.239 nan 8.190 nan 0.000 0.477 391 P HA 0.082 nan 4.420 nan 0.000 0.238 391 P C -0.316 176.955 177.300 -0.049 0.000 1.714 391 P CA -0.340 62.742 63.100 -0.031 0.000 0.908 391 P CB 0.096 31.781 31.700 -0.025 0.000 1.893 392 L N 1.965 123.187 121.223 -0.002 0.000 2.433 392 L HA 0.060 4.380 4.340 -0.035 0.000 0.275 392 L C 1.278 178.130 176.870 -0.031 0.000 1.128 392 L CA 0.629 55.474 54.840 0.010 0.000 0.875 392 L CB 0.448 42.628 42.059 0.202 0.000 1.171 392 L HN -0.096 nan 8.230 nan 0.000 0.463 393 K N 3.765 123.873 120.400 -0.486 0.000 2.367 393 K HA 0.482 4.782 4.320 -0.035 0.000 0.194 393 K C 0.572 176.476 176.600 -1.159 0.000 1.027 393 K CA 0.474 56.358 56.287 -0.673 0.000 1.075 393 K CB 0.535 32.580 32.500 -0.758 0.000 0.845 393 K HN 0.660 nan 8.250 nan 0.000 0.529 394 G N 0.305 108.377 108.800 -1.213 0.000 2.576 394 G HA2 0.445 4.384 3.960 -0.035 0.000 0.290 394 G HA3 0.445 4.384 3.960 -0.035 0.000 0.290 394 G C -2.299 172.317 174.900 -0.474 0.000 1.442 394 G CA -0.680 43.726 45.100 -1.158 0.000 0.792 394 G HN 0.027 nan 8.290 nan 0.000 0.491 395 Y N -0.065 119.875 120.300 -0.600 0.000 2.399 395 Y HA 0.707 5.239 4.550 -0.030 0.000 0.327 395 Y C -2.138 173.686 175.900 -0.126 0.000 1.111 395 Y CA -1.580 56.454 58.100 -0.110 0.000 1.047 395 Y CB 1.508 39.966 38.460 -0.002 0.000 1.259 395 Y HN 0.478 nan 8.280 nan 0.000 0.434 396 F N 5.496 125.239 119.950 -0.345 0.000 2.493 396 F HA 0.579 5.088 4.527 -0.031 0.000 0.329 396 F C -0.466 175.171 175.800 -0.272 0.000 1.126 396 F CA -1.220 56.693 58.000 -0.146 0.000 0.937 396 F CB 1.748 40.687 39.000 -0.102 0.000 1.146 396 F HN 0.225 nan 8.300 nan 0.000 0.442 397 V N 3.549 123.497 119.914 0.057 0.000 2.555 397 V HA -0.022 4.078 4.120 -0.035 0.000 0.286 397 V C -0.402 175.787 176.094 0.158 0.000 1.044 397 V CA -0.527 61.794 62.300 0.034 0.000 1.026 397 V CB 0.862 32.587 31.823 -0.163 0.000 0.981 397 V HN 0.739 nan 8.190 nan 0.000 0.480 398 W N 5.713 127.059 121.300 0.076 0.000 2.314 398 W HA 0.597 5.236 4.660 -0.035 0.000 0.310 398 W C -0.187 176.442 176.519 0.183 0.000 1.075 398 W CA -0.184 57.231 57.345 0.117 0.000 1.253 398 W CB 1.632 31.180 29.460 0.148 0.000 1.238 398 W HN 0.608 nan 8.180 nan 0.000 0.440 399 S N 4.106 119.637 115.700 -0.282 0.000 2.667 399 S HA 0.302 4.751 4.470 -0.035 0.000 0.292 399 S C 0.453 174.868 174.600 -0.308 0.000 1.126 399 S CA -0.694 57.068 58.200 -0.730 0.000 0.881 399 S CB 1.498 63.803 63.200 -1.491 0.000 1.132 399 S HN 0.535 nan 8.310 nan 0.000 0.492 400 L N 2.580 123.651 121.223 -0.254 0.000 2.013 400 L HA 0.249 4.568 4.340 -0.035 0.000 0.212 400 L C -0.054 176.734 176.870 -0.136 0.000 1.073 400 L CA 2.023 56.787 54.840 -0.126 0.000 0.753 400 L CB -0.470 41.542 42.059 -0.079 0.000 0.890 400 L HN 0.625 nan 8.230 nan 0.000 0.432 401 L N -0.454 120.656 121.223 -0.189 0.000 2.341 401 L HA 0.376 4.695 4.340 -0.035 0.000 0.267 401 L C -0.482 176.312 176.870 -0.126 0.000 1.009 401 L CA -1.285 53.474 54.840 -0.134 0.000 0.819 401 L CB 1.343 43.344 42.059 -0.097 0.000 1.323 401 L HN -0.137 nan 8.230 nan 0.000 0.425 402 D N 1.809 122.150 120.400 -0.097 0.000 2.449 402 D HA 0.218 4.837 4.640 -0.035 0.000 0.236 402 D C -0.427 175.935 176.300 0.104 0.000 1.149 402 D CA 0.635 54.623 54.000 -0.021 0.000 0.878 402 D CB 0.653 41.355 40.800 -0.163 0.000 1.198 402 D HN 0.687 nan 8.370 nan 0.000 0.446 403 N N -0.915 117.919 118.700 0.222 0.000 3.387 403 N HA 0.185 4.904 4.740 -0.035 0.000 0.294 403 N C -1.579 174.025 175.510 0.156 0.000 1.519 403 N CA -0.883 52.315 53.050 0.247 0.000 0.875 403 N CB 0.148 38.661 38.487 0.043 0.000 1.657 403 N HN 0.200 nan 8.380 nan 0.000 0.527 404 F N 0.980 120.794 119.950 -0.226 0.000 2.462 404 F HA 0.367 4.873 4.527 -0.035 0.000 0.360 404 F C 0.614 176.008 175.800 -0.677 0.000 1.134 404 F CA -0.435 57.112 58.000 -0.756 0.000 1.148 404 F CB 0.595 39.123 39.000 -0.787 0.000 1.147 404 F HN 0.650 nan 8.300 nan 0.000 0.550 405 E N 7.408 127.071 120.200 -0.894 0.000 2.325 405 E HA 0.190 4.519 4.350 -0.035 0.000 0.295 405 E C -0.222 175.934 176.600 -0.740 0.000 1.461 405 E CA -0.104 55.887 56.400 -0.682 0.000 1.698 405 E CB -0.538 29.055 29.700 -0.178 0.000 1.496 405 E HN 0.735 nan 8.360 nan 0.000 0.474 406 W N 0.765 121.418 121.300 -1.078 0.000 2.338 406 W HA -0.470 4.169 4.660 -0.035 0.000 0.294 406 W C 1.746 178.011 176.519 -0.425 0.000 1.426 406 W CA 0.885 57.714 57.345 -0.859 0.000 1.387 406 W CB -1.694 27.498 29.460 -0.446 0.000 0.897 406 W HN 0.313 nan 8.180 nan 0.000 0.509 407 A N 0.118 123.195 122.820 0.428 0.000 2.172 407 A HA -0.086 4.213 4.320 -0.035 0.000 0.216 407 A C 1.586 179.267 177.584 0.162 0.000 1.154 407 A CA 1.823 54.117 52.037 0.428 0.000 0.701 407 A CB -0.518 18.809 19.000 0.546 0.000 0.789 407 A HN 0.451 nan 8.150 nan 0.000 0.465 408 E N -0.561 119.652 120.200 0.021 0.000 2.371 408 E HA 0.207 4.536 4.350 -0.035 0.000 0.194 408 E C 1.496 177.998 176.600 -0.163 0.000 1.012 408 E CA 0.644 57.016 56.400 -0.046 0.000 0.860 408 E CB -0.471 29.203 29.700 -0.044 0.000 0.811 408 E HN 0.637 nan 8.360 nan 0.000 0.502 409 G N 1.123 109.673 108.800 -0.418 0.000 2.564 409 G HA2 -0.352 3.587 3.960 -0.035 0.000 0.273 409 G HA3 -0.352 3.587 3.960 -0.035 0.000 0.273 409 G C 0.370 174.948 174.900 -0.537 0.000 1.242 409 G CA 0.371 45.162 45.100 -0.515 0.000 0.951 409 G HN 0.290 nan 8.290 nan 0.000 0.564 410 Y N 1.624 121.887 120.300 -0.063 0.000 2.529 410 Y HA 0.243 4.771 4.550 -0.035 0.000 0.290 410 Y C 2.956 178.839 175.900 -0.028 0.000 1.177 410 Y CA 1.269 59.304 58.100 -0.109 0.000 1.305 410 Y CB 0.029 38.278 38.460 -0.352 0.000 1.047 410 Y HN 0.634 nan 8.280 nan 0.000 0.522 411 S N -0.656 115.076 115.700 0.053 0.000 2.555 411 S HA -0.016 4.434 4.470 -0.035 0.000 0.230 411 S C 0.498 175.101 174.600 0.005 0.000 0.978 411 S CA 0.303 58.529 58.200 0.043 0.000 0.934 411 S CB -0.105 63.105 63.200 0.016 0.000 0.766 411 S HN 0.020 nan 8.310 nan 0.000 0.533 412 K N 1.787 122.181 120.400 -0.010 0.000 2.450 412 K HA 0.404 4.703 4.320 -0.035 0.000 0.257 412 K C -1.042 175.560 176.600 0.004 0.000 0.953 412 K CA -0.192 56.057 56.287 -0.063 0.000 0.844 412 K CB 1.773 34.226 32.500 -0.078 0.000 1.103 412 K HN 0.238 nan 8.250 nan 0.000 0.429 413 R N 2.312 122.764 120.500 -0.079 0.000 2.229 413 R HA 0.330 4.649 4.340 -0.035 0.000 0.332 413 R C 0.191 176.424 176.300 -0.112 0.000 0.989 413 R CA -0.223 55.865 56.100 -0.019 0.000 0.842 413 R CB 0.515 30.798 30.300 -0.029 0.000 1.119 413 R HN 0.499 nan 8.270 nan 0.000 0.456 414 F N 0.283 120.223 119.950 -0.015 0.000 2.706 414 F HA 0.247 4.752 4.527 -0.036 0.000 0.308 414 F C 1.601 177.382 175.800 -0.031 0.000 1.095 414 F CA -0.299 57.711 58.000 0.017 0.000 1.244 414 F CB 0.840 39.959 39.000 0.197 0.000 1.063 414 F HN 0.618 nan 8.300 nan 0.000 0.582 415 G N 0.970 109.818 108.800 0.080 0.000 2.594 415 G HA2 0.271 4.210 3.960 -0.035 0.000 0.243 415 G HA3 0.271 4.210 3.960 -0.035 0.000 0.243 415 G C 1.014 175.921 174.900 0.012 0.000 1.229 415 G CA -0.318 44.776 45.100 -0.011 0.000 0.843 415 G HN 0.409 nan 8.290 nan 0.000 0.578 416 I N -1.449 119.114 120.570 -0.012 0.000 3.728 416 I HA 0.272 4.421 4.170 -0.035 0.000 0.307 416 I C -0.201 175.901 176.117 -0.025 0.000 1.276 416 I CA -0.114 61.190 61.300 0.006 0.000 1.285 416 I CB 0.153 38.161 38.000 0.014 0.000 1.038 416 I HN 0.009 nan 8.210 nan 0.000 0.445 417 V N 1.480 121.371 119.914 -0.038 0.000 2.417 417 V HA 0.283 4.382 4.120 -0.035 0.000 0.291 417 V C -0.674 175.411 176.094 -0.015 0.000 1.024 417 V CA -0.696 61.580 62.300 -0.040 0.000 0.861 417 V CB 1.201 32.986 31.823 -0.063 0.000 0.985 417 V HN 0.192 nan 8.190 nan 0.000 0.436 418 Y N 4.690 124.926 120.300 -0.107 0.000 2.346 418 Y HA 0.507 5.036 4.550 -0.035 0.000 0.330 418 Y C -0.112 175.684 175.900 -0.173 0.000 1.178 418 Y CA 0.076 58.104 58.100 -0.121 0.000 1.331 418 Y CB 1.278 39.674 38.460 -0.107 0.000 1.253 418 Y HN 0.401 nan 8.280 nan 0.000 0.529 419 V N 6.363 125.834 119.914 -0.740 0.000 2.407 419 V HA 0.143 4.242 4.120 -0.035 0.000 0.291 419 V C -0.810 174.757 176.094 -0.877 0.000 1.018 419 V CA -1.038 60.870 62.300 -0.653 0.000 0.842 419 V CB 1.486 32.891 31.823 -0.697 0.000 0.996 419 V HN 0.720 nan 8.190 nan 0.000 0.426 420 D N 3.775 123.977 120.400 -0.331 0.000 2.393 420 D HA 0.166 4.785 4.640 -0.035 0.000 0.232 420 D C 0.528 176.689 176.300 -0.232 0.000 1.192 420 D CA -0.073 53.833 54.000 -0.156 0.000 0.882 420 D CB 0.827 41.661 40.800 0.056 0.000 1.038 420 D HN 0.481 nan 8.370 nan 0.000 0.499 421 Y N 1.701 121.946 120.300 -0.092 0.000 2.274 421 Y HA -0.212 4.318 4.550 -0.034 0.000 0.290 421 Y C 2.708 178.551 175.900 -0.095 0.000 1.145 421 Y CA 1.240 59.258 58.100 -0.138 0.000 1.203 421 Y CB -0.538 37.784 38.460 -0.230 0.000 0.984 421 Y HN 0.461 nan 8.280 nan 0.000 0.533 422 S N -1.168 114.576 115.700 0.072 0.000 2.399 422 S HA -0.177 4.272 4.470 -0.035 0.000 0.231 422 S C 1.831 176.441 174.600 0.016 0.000 1.022 422 S CA 1.645 59.867 58.200 0.037 0.000 0.983 422 S CB -0.925 62.295 63.200 0.035 0.000 0.803 422 S HN 0.570 nan 8.310 nan 0.000 0.480 423 T N -3.940 110.617 114.554 0.005 0.000 2.959 423 T HA 0.264 4.593 4.350 -0.035 0.000 0.254 423 T C 0.492 175.182 174.700 -0.016 0.000 1.003 423 T CA 0.227 62.323 62.100 -0.006 0.000 0.950 423 T CB 0.004 68.868 68.868 -0.007 0.000 1.090 423 T HN 0.159 nan 8.240 nan 0.000 0.503 424 Q N 0.470 120.252 119.800 -0.030 0.000 2.489 424 Q HA -0.142 4.177 4.340 -0.035 0.000 0.259 424 Q C 0.078 176.045 176.000 -0.056 0.000 0.934 424 Q CA 0.976 56.752 55.803 -0.045 0.000 1.131 424 Q CB -2.379 26.350 28.738 -0.016 0.000 1.472 424 Q HN 0.702 nan 8.270 nan 0.000 0.560 425 K N 0.781 121.152 120.400 -0.049 0.000 2.350 425 K HA 0.350 4.649 4.320 -0.035 0.000 0.279 425 K C -0.032 176.547 176.600 -0.035 0.000 1.027 425 K CA -0.166 56.100 56.287 -0.034 0.000 0.969 425 K CB 0.538 33.030 32.500 -0.013 0.000 0.954 425 K HN 0.161 nan 8.250 nan 0.000 0.474 426 R N 2.940 123.421 120.500 -0.032 0.000 2.297 426 R HA 0.507 4.826 4.340 -0.035 0.000 0.308 426 R C -0.376 175.927 176.300 0.004 0.000 1.029 426 R CA -0.372 55.714 56.100 -0.024 0.000 0.929 426 R CB 0.614 30.889 30.300 -0.042 0.000 1.046 426 R HN 0.675 nan 8.270 nan 0.000 0.461 427 I N 3.191 123.786 120.570 0.041 0.000 2.466 427 I HA 0.201 4.350 4.170 -0.035 0.000 0.279 427 I C -0.471 175.641 176.117 -0.008 0.000 1.033 427 I CA -1.021 60.290 61.300 0.018 0.000 1.123 427 I CB 1.838 39.831 38.000 -0.011 0.000 1.237 427 I HN 0.197 nan 8.210 nan 0.000 0.460 428 V N 6.903 126.772 119.914 -0.074 0.000 2.644 428 V HA -0.046 4.053 4.120 -0.035 0.000 0.305 428 V C 0.766 176.720 176.094 -0.233 0.000 1.053 428 V CA 0.235 62.394 62.300 -0.236 0.000 1.186 428 V CB -0.198 31.328 31.823 -0.495 0.000 0.895 428 V HN 0.657 nan 8.190 nan 0.000 0.490 429 K N 3.294 123.585 120.400 -0.182 0.000 2.127 429 K HA 0.270 4.570 4.320 -0.035 0.000 0.240 429 K C 0.595 177.184 176.600 -0.019 0.000 1.024 429 K CA -0.821 55.428 56.287 -0.064 0.000 0.918 429 K CB 0.519 33.022 32.500 0.005 0.000 1.108 429 K HN 0.475 nan 8.250 nan 0.000 0.485 430 D N 0.638 121.113 120.400 0.125 0.000 2.123 430 D HA -0.172 4.447 4.640 -0.035 0.000 0.196 430 D C 1.949 178.402 176.300 0.255 0.000 0.992 430 D CA 1.841 56.007 54.000 0.277 0.000 0.833 430 D CB -0.338 40.597 40.800 0.225 0.000 0.954 430 D HN 0.564 nan 8.370 nan 0.000 0.455 431 S N -0.304 115.485 115.700 0.147 0.000 2.383 431 S HA -0.131 4.318 4.470 -0.035 0.000 0.229 431 S C 2.242 177.026 174.600 0.306 0.000 1.030 431 S CA 1.421 59.728 58.200 0.178 0.000 1.002 431 S CB -0.993 62.258 63.200 0.085 0.000 0.829 431 S HN 0.284 nan 8.310 nan 0.000 0.467 432 G N 0.048 108.919 108.800 0.118 0.000 2.408 432 G HA2 -0.049 3.891 3.960 -0.035 0.000 0.217 432 G HA3 -0.049 3.891 3.960 -0.035 0.000 0.217 432 G C 1.156 176.087 174.900 0.053 0.000 1.150 432 G CA 0.708 45.837 45.100 0.047 0.000 0.776 432 G HN 0.604 nan 8.290 nan 0.000 0.542 433 Y N -1.139 119.277 120.300 0.193 0.000 2.263 433 Y HA 0.023 4.551 4.550 -0.036 0.000 0.292 433 Y C 2.428 178.428 175.900 0.167 0.000 1.130 433 Y CA 0.440 58.623 58.100 0.139 0.000 1.179 433 Y CB -0.622 37.902 38.460 0.106 0.000 0.998 433 Y HN 0.399 nan 8.280 nan 0.000 0.532 434 W N -0.500 120.918 121.300 0.195 0.000 2.358 434 W HA -0.306 4.339 4.660 -0.025 0.000 0.303 434 W C 2.276 178.847 176.519 0.088 0.000 1.208 434 W CA 1.810 59.229 57.345 0.124 0.000 1.274 434 W CB -0.773 28.767 29.460 0.134 0.000 1.138 434 W HN 0.158 nan 8.180 nan 0.000 0.515 435 Y N 1.051 121.530 120.300 0.297 0.000 2.242 435 Y HA -0.177 4.354 4.550 -0.031 0.000 0.291 435 Y C 2.829 178.587 175.900 -0.237 0.000 1.137 435 Y CA 2.061 60.169 58.100 0.013 0.000 1.181 435 Y CB -1.169 37.459 38.460 0.279 0.000 0.989 435 Y HN 0.019 nan 8.280 nan 0.000 0.527 436 S N 0.180 115.808 115.700 -0.119 0.000 2.370 436 S HA -0.232 4.217 4.470 -0.035 0.000 0.226 436 S C 1.971 176.383 174.600 -0.314 0.000 1.033 436 S CA 1.803 59.885 58.200 -0.198 0.000 1.011 436 S CB -0.467 62.729 63.200 -0.007 0.000 0.852 436 S HN 0.609 nan 8.310 nan 0.000 0.457 437 N N 1.029 119.538 118.700 -0.317 0.000 2.084 437 N HA -0.066 4.653 4.740 -0.035 0.000 0.190 437 N C 1.892 177.072 175.510 -0.550 0.000 1.030 437 N CA 1.600 54.429 53.050 -0.369 0.000 0.849 437 N CB -0.925 37.358 38.487 -0.340 0.000 1.012 437 N HN 0.327 nan 8.380 nan 0.000 0.423 438 V N 1.174 120.590 119.914 -0.831 0.000 2.278 438 V HA -0.220 3.879 4.120 -0.035 0.000 0.251 438 V C 2.495 177.931 176.094 -1.098 0.000 1.062 438 V CA 1.431 63.117 62.300 -1.023 0.000 1.038 438 V CB -0.698 30.328 31.823 -1.329 0.000 0.646 438 V HN 0.064 nan 8.190 nan 0.000 0.447 439 V N 0.076 119.321 119.914 -1.115 0.000 2.270 439 V HA -0.221 3.878 4.120 -0.035 0.000 0.245 439 V C 2.959 178.763 176.094 -0.484 0.000 1.043 439 V CA 2.585 64.290 62.300 -0.992 0.000 1.014 439 V CB -1.184 30.249 31.823 -0.650 0.000 0.645 439 V HN 0.642 nan 8.190 nan 0.000 0.447 440 K N 0.362 120.548 120.400 -0.357 0.000 2.074 440 K HA -0.279 4.020 4.320 -0.035 0.000 0.209 440 K C 1.667 178.164 176.600 -0.171 0.000 1.048 440 K CA 2.337 58.504 56.287 -0.201 0.000 0.926 440 K CB -1.401 30.998 32.500 -0.169 0.000 0.713 440 K HN 0.746 nan 8.250 nan 0.000 0.444 441 N N 0.044 118.602 118.700 -0.237 0.000 2.515 441 N HA -0.079 4.640 4.740 -0.035 0.000 0.185 441 N C 0.216 175.661 175.510 -0.109 0.000 1.109 441 N CA 0.264 53.211 53.050 -0.172 0.000 0.903 441 N CB 0.045 38.401 38.487 -0.218 0.000 0.969 441 N HN 0.540 nan 8.380 nan 0.000 0.450 442 N N 0.390 119.015 118.700 -0.126 0.000 2.716 442 N HA -0.184 4.536 4.740 -0.035 0.000 0.250 442 N C -0.408 175.226 175.510 0.207 0.000 1.033 442 N CA 1.087 54.200 53.050 0.105 0.000 0.727 442 N CB -1.125 37.505 38.487 0.239 0.000 0.950 442 N HN 0.520 nan 8.380 nan 0.000 0.541 443 G N -2.157 106.606 108.800 -0.060 0.000 2.345 443 G HA2 0.352 4.291 3.960 -0.035 0.000 0.285 443 G HA3 0.352 4.291 3.960 -0.035 0.000 0.285 443 G C -1.752 173.070 174.900 -0.130 0.000 1.297 443 G CA -0.578 44.605 45.100 0.140 0.000 0.875 443 G HN 0.276 nan 8.290 nan 0.000 0.506 444 L N 0.794 121.979 121.223 -0.063 0.000 2.360 444 L HA 0.760 5.079 4.340 -0.035 0.000 0.271 444 L C 0.881 177.656 176.870 -0.158 0.000 1.057 444 L CA 0.265 55.025 54.840 -0.133 0.000 0.803 444 L CB 1.074 43.087 42.059 -0.077 0.000 1.207 444 L HN 1.007 nan 8.230 nan 0.000 0.445 445 E N 0.000 120.122 120.200 -0.130 0.000 2.725 445 E HA 0.000 4.329 4.350 -0.035 0.000 0.291 445 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 445 E CB 0.000 29.644 29.700 -0.094 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440