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 1du4_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.696 176.600 0.159 0.000 1.382 1 E CA 0.000 56.470 56.400 0.116 0.000 0.976 1 E CB 0.000 29.784 29.700 0.140 0.000 0.812 2 V N 1.398 121.409 119.914 0.163 0.000 2.715 2 V HA 0.751 4.867 4.120 -0.007 0.000 0.310 2 V C 0.551 176.685 176.094 0.066 0.000 1.054 2 V CA -0.349 62.044 62.300 0.155 0.000 0.928 2 V CB 1.672 33.609 31.823 0.191 0.000 1.007 2 V HN 0.299 nan 8.190 nan 0.000 0.437 3 S N 2.193 117.909 115.700 0.027 0.000 2.598 3 S HA 0.085 4.551 4.470 -0.007 0.000 0.256 3 S C 0.959 175.553 174.600 -0.009 0.000 1.350 3 S CA 0.883 59.083 58.200 -0.002 0.000 0.984 3 S CB 0.761 63.956 63.200 -0.008 0.000 0.930 3 S HN 1.054 nan 8.310 nan 0.000 0.577 4 Q N 0.299 120.086 119.800 -0.022 0.000 2.172 4 Q HA -0.057 4.279 4.340 -0.007 0.000 0.200 4 Q C 1.531 177.543 176.000 0.019 0.000 0.964 4 Q CA 2.098 57.896 55.803 -0.010 0.000 0.855 4 Q CB -0.611 28.101 28.738 -0.043 0.000 0.918 4 Q HN 0.920 nan 8.270 nan 0.000 0.444 5 D N -1.071 119.312 120.400 -0.028 0.000 2.144 5 D HA -0.142 4.494 4.640 -0.007 0.000 0.200 5 D C 1.558 177.781 176.300 -0.129 0.000 0.978 5 D CA 0.880 54.845 54.000 -0.057 0.000 0.833 5 D CB 0.002 40.774 40.800 -0.047 0.000 0.961 5 D HN 0.330 nan 8.370 nan 0.000 0.470 6 L N -0.601 120.499 121.223 -0.205 0.000 2.131 6 L HA 0.088 4.424 4.340 -0.007 0.000 0.206 6 L C 1.827 178.237 176.870 -0.766 0.000 1.087 6 L CA 1.161 55.708 54.840 -0.488 0.000 0.767 6 L CB -0.760 40.979 42.059 -0.533 0.000 0.917 6 L HN 0.097 nan 8.230 nan 0.000 0.441 7 F N 0.656 120.287 119.950 -0.531 0.000 2.069 7 F HA -0.281 4.242 4.527 -0.006 0.000 0.298 7 F C 2.252 177.900 175.800 -0.253 0.000 1.113 7 F CA 2.021 59.843 58.000 -0.297 0.000 1.214 7 F CB -0.400 38.544 39.000 -0.092 0.000 0.978 7 F HN 0.225 nan 8.300 nan 0.000 0.474 8 N N 0.401 119.049 118.700 -0.087 0.000 2.223 8 N HA -0.179 4.557 4.740 -0.007 0.000 0.185 8 N C 1.778 177.053 175.510 -0.392 0.000 1.016 8 N CA 1.445 54.368 53.050 -0.211 0.000 0.863 8 N CB -0.507 37.917 38.487 -0.104 0.000 0.983 8 N HN 0.563 nan 8.380 nan 0.000 0.429 9 Q N -0.546 119.045 119.800 -0.349 0.000 2.079 9 Q HA -0.031 4.305 4.340 -0.007 0.000 0.200 9 Q C 1.538 177.373 176.000 -0.276 0.000 0.974 9 Q CA 0.812 56.395 55.803 -0.367 0.000 0.840 9 Q CB -0.133 28.556 28.738 -0.081 0.000 0.898 9 Q HN 0.261 nan 8.270 nan 0.000 0.430 10 F N 1.436 121.182 119.950 -0.340 0.000 2.069 10 F HA -0.227 4.296 4.527 -0.007 0.000 0.298 10 F C 2.152 177.413 175.800 -0.899 0.000 1.113 10 F CA 1.353 59.181 58.000 -0.286 0.000 1.214 10 F CB -1.300 37.633 39.000 -0.113 0.000 0.978 10 F HN 0.174 nan 8.300 nan 0.000 0.474 11 N N 0.399 118.317 118.700 -1.303 0.000 2.061 11 N HA -0.210 4.526 4.740 -0.007 0.000 0.193 11 N C 1.783 176.814 175.510 -0.797 0.000 1.030 11 N CA 1.188 53.403 53.050 -1.392 0.000 0.856 11 N CB -0.323 37.488 38.487 -1.126 0.000 1.023 11 N HN 0.152 nan 8.380 nan 0.000 0.424 12 L N -0.713 120.090 121.223 -0.700 0.000 2.056 12 L HA 0.082 4.418 4.340 -0.007 0.000 0.207 12 L C 1.349 177.880 176.870 -0.565 0.000 1.078 12 L CA 1.567 56.002 54.840 -0.674 0.000 0.749 12 L CB -0.755 40.812 42.059 -0.821 0.000 0.901 12 L HN 0.149 nan 8.230 nan 0.000 0.433 13 F N -0.353 119.438 119.950 -0.266 0.000 2.558 13 F HA 0.108 4.631 4.527 -0.006 0.000 0.298 13 F C 2.415 178.065 175.800 -0.250 0.000 1.119 13 F CA 0.624 58.545 58.000 -0.131 0.000 1.451 13 F CB -1.315 37.496 39.000 -0.315 0.000 1.091 13 F HN 0.163 nan 8.300 nan 0.000 0.563 14 A N -0.416 122.092 122.820 -0.520 0.000 1.968 14 A HA -0.150 4.166 4.320 -0.007 0.000 0.217 14 A C 2.157 179.482 177.584 -0.431 0.000 1.169 14 A CA 1.132 52.627 52.037 -0.903 0.000 0.638 14 A CB -0.485 18.001 19.000 -0.857 0.000 0.812 14 A HN 0.403 nan 8.150 nan 0.000 0.446 15 Q N -1.887 117.706 119.800 -0.346 0.000 2.137 15 Q HA -0.103 4.233 4.340 -0.007 0.000 0.198 15 Q C 1.752 177.653 176.000 -0.165 0.000 0.960 15 Q CA 1.184 56.817 55.803 -0.284 0.000 0.847 15 Q CB -0.230 28.286 28.738 -0.369 0.000 0.915 15 Q HN 0.781 nan 8.270 nan 0.000 0.448 16 Y N 0.755 121.011 120.300 -0.075 0.000 2.181 16 Y HA -0.208 4.339 4.550 -0.006 0.000 0.288 16 Y C 2.643 178.570 175.900 0.045 0.000 1.146 16 Y CA 1.334 59.482 58.100 0.080 0.000 1.164 16 Y CB -0.149 38.395 38.460 0.140 0.000 0.982 16 Y HN 0.022 nan 8.280 nan 0.000 0.515 17 S N -0.466 115.316 115.700 0.138 0.000 2.368 17 S HA -0.181 4.285 4.470 -0.007 0.000 0.224 17 S C 2.346 177.028 174.600 0.138 0.000 1.029 17 S CA 0.918 59.178 58.200 0.099 0.000 0.988 17 S CB -0.655 62.606 63.200 0.103 0.000 0.838 17 S HN 0.508 nan 8.310 nan 0.000 0.462 18 A N 1.803 124.655 122.820 0.053 0.000 1.877 18 A HA 0.045 4.361 4.320 -0.007 0.000 0.216 18 A C 2.376 180.077 177.584 0.194 0.000 1.186 18 A CA 1.785 53.879 52.037 0.094 0.000 0.620 18 A CB -1.215 17.724 19.000 -0.101 0.000 0.822 18 A HN 0.519 nan 8.150 nan 0.000 0.443 19 A N -0.060 122.843 122.820 0.139 0.000 1.948 19 A HA 0.038 4.354 4.320 -0.007 0.000 0.220 19 A C 2.458 180.220 177.584 0.297 0.000 1.177 19 A CA 2.300 54.444 52.037 0.179 0.000 0.636 19 A CB -1.035 18.066 19.000 0.169 0.000 0.815 19 A HN 1.217 nan 8.150 nan 0.000 0.449 20 A N -1.607 121.396 122.820 0.305 0.000 2.024 20 A HA -0.095 4.221 4.320 -0.007 0.000 0.220 20 A C 1.992 179.534 177.584 -0.071 0.000 1.164 20 A CA 1.559 53.656 52.037 0.099 0.000 0.643 20 A CB -0.759 18.118 19.000 -0.206 0.000 0.806 20 A HN 0.642 nan 8.150 nan 0.000 0.451 21 Y N -0.266 120.065 120.300 0.051 0.000 2.263 21 Y HA -0.101 4.446 4.550 -0.006 0.000 0.292 21 Y C 1.499 177.411 175.900 0.021 0.000 1.130 21 Y CA 0.164 58.279 58.100 0.025 0.000 1.179 21 Y CB -0.828 37.634 38.460 0.004 0.000 0.998 21 Y HN 0.231 nan 8.280 nan 0.000 0.532 22 c N 1.779 120.475 118.600 0.161 0.000 2.648 22 c HA 0.115 4.681 4.570 -0.007 0.000 0.406 22 c C 2.292 176.412 174.090 0.050 0.000 1.406 22 c CA -0.134 56.247 56.329 0.086 0.000 1.610 22 c CB -0.313 42.229 42.510 0.052 0.000 2.451 22 c HN 0.765 nan 8.230 nan 0.000 0.608 23 G N 2.751 111.572 108.800 0.035 0.000 2.503 23 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.221 23 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.221 23 G C 1.730 176.614 174.900 -0.028 0.000 1.131 23 G CA 0.683 45.785 45.100 0.004 0.000 0.756 23 G HN 0.806 nan 8.290 nan 0.000 0.572 24 K N 0.622 121.007 120.400 -0.024 0.000 2.280 24 K HA -0.070 4.246 4.320 -0.007 0.000 0.202 24 K C 1.242 177.792 176.600 -0.083 0.000 1.047 24 K CA 0.922 57.178 56.287 -0.051 0.000 0.942 24 K CB -0.114 32.371 32.500 -0.025 0.000 0.739 24 K HN 0.235 nan 8.250 nan 0.000 0.457 25 N N 0.821 119.505 118.700 -0.026 0.000 2.322 25 N HA -0.002 4.734 4.740 -0.007 0.000 0.194 25 N C 0.060 175.514 175.510 -0.092 0.000 1.126 25 N CA 0.370 53.432 53.050 0.019 0.000 0.845 25 N CB 0.219 38.785 38.487 0.132 0.000 0.976 25 N HN 0.365 nan 8.380 nan 0.000 0.475 26 N N -0.192 118.418 118.700 -0.151 0.000 2.220 26 N HA 0.054 4.790 4.740 -0.007 0.000 0.195 26 N C -0.585 174.780 175.510 -0.241 0.000 1.123 26 N CA 0.122 53.052 53.050 -0.200 0.000 0.874 26 N CB 0.756 39.157 38.487 -0.143 0.000 0.995 26 N HN -0.068 nan 8.380 nan 0.000 0.498 27 D N 0.607 120.848 120.400 -0.265 0.000 3.220 27 D HA 0.271 4.906 4.640 -0.007 0.000 0.309 27 D C -1.195 174.923 176.300 -0.304 0.000 1.276 27 D CA 0.041 53.894 54.000 -0.245 0.000 0.736 27 D CB 0.656 41.369 40.800 -0.146 0.000 1.304 27 D HN 0.136 nan 8.370 nan 0.000 0.582 28 A N 0.917 123.428 122.820 -0.515 0.000 2.337 28 A HA 0.813 5.129 4.320 -0.007 0.000 0.331 28 A C -2.551 174.754 177.584 -0.466 0.000 1.137 28 A CA -1.423 50.263 52.037 -0.585 0.000 0.807 28 A CB 1.102 19.397 19.000 -1.175 0.000 1.250 28 A HN -0.043 nan 8.150 nan 0.000 0.468 29 P HA 0.319 nan 4.420 nan 0.000 0.268 29 P C -0.084 177.188 177.300 -0.046 0.000 1.204 29 P CA 0.244 63.274 63.100 -0.117 0.000 0.768 29 P CB 0.736 32.404 31.700 -0.052 0.000 0.842 30 A N 2.931 125.767 122.820 0.025 0.000 2.498 30 A HA 0.430 4.746 4.320 -0.007 0.000 0.239 30 A C 1.580 179.237 177.584 0.121 0.000 1.068 30 A CA 0.861 52.970 52.037 0.120 0.000 0.766 30 A CB -1.087 17.990 19.000 0.128 0.000 1.003 30 A HN 0.852 nan 8.150 nan 0.000 0.497 31 G N 1.035 109.931 108.800 0.160 0.000 2.284 31 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.230 31 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.230 31 G C 0.728 175.697 174.900 0.115 0.000 1.021 31 G CA 0.552 45.721 45.100 0.115 0.000 0.619 31 G HN 1.187 nan 8.290 nan 0.000 0.510 32 T N 2.332 116.984 114.554 0.163 0.000 2.900 32 T HA 0.414 4.760 4.350 -0.007 0.000 0.307 32 T C 0.689 175.500 174.700 0.185 0.000 1.065 32 T CA 0.497 62.701 62.100 0.173 0.000 1.105 32 T CB 0.120 69.090 68.868 0.170 0.000 0.979 32 T HN 0.593 nan 8.240 nan 0.000 0.544 33 N N 2.220 120.962 118.700 0.070 0.000 2.518 33 N HA 0.359 5.095 4.740 -0.007 0.000 0.283 33 N C -0.630 174.794 175.510 -0.144 0.000 1.119 33 N CA -0.716 52.290 53.050 -0.074 0.000 0.983 33 N CB 1.154 39.597 38.487 -0.073 0.000 1.139 33 N HN 0.459 nan 8.380 nan 0.000 0.465 34 I N 1.713 122.022 120.570 -0.434 0.000 2.379 34 I HA 0.069 4.235 4.170 -0.007 0.000 0.290 34 I C 0.620 176.560 176.117 -0.295 0.000 1.063 34 I CA -0.102 60.858 61.300 -0.566 0.000 1.351 34 I CB 0.205 37.647 38.000 -0.930 0.000 1.410 34 I HN 0.632 nan 8.210 nan 0.000 0.505 35 T N 2.375 116.826 114.554 -0.171 0.000 2.924 35 T HA 0.668 5.014 4.350 -0.007 0.000 0.291 35 T C -0.631 174.006 174.700 -0.105 0.000 1.045 35 T CA -0.736 61.288 62.100 -0.126 0.000 1.015 35 T CB 1.762 70.585 68.868 -0.075 0.000 1.103 35 T HN 0.526 nan 8.240 nan 0.000 0.496 36 c N 2.161 120.703 118.600 -0.097 0.000 2.563 36 c HA 0.812 5.378 4.570 -0.007 0.000 0.314 36 c C 0.836 174.895 174.090 -0.053 0.000 1.199 36 c CA -0.817 55.471 56.329 -0.068 0.000 1.564 36 c CB 1.286 43.748 42.510 -0.080 0.000 2.173 36 c HN 1.160 nan 8.230 nan 0.000 0.485 37 T N -0.964 113.571 114.554 -0.032 0.000 2.904 37 T HA 0.541 4.887 4.350 -0.007 0.000 0.290 37 T C 1.023 175.706 174.700 -0.028 0.000 1.018 37 T CA 0.634 62.719 62.100 -0.026 0.000 1.075 37 T CB 1.114 69.974 68.868 -0.014 0.000 0.986 37 T HN 2.155 nan 8.240 nan 0.000 0.523 38 G N 1.939 110.723 108.800 -0.025 0.000 2.137 38 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.237 38 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.237 38 G C 0.275 175.155 174.900 -0.033 0.000 1.002 38 G CA -0.101 44.986 45.100 -0.023 0.000 0.702 38 G HN 1.180 nan 8.290 nan 0.000 0.515 39 N N -2.196 116.477 118.700 -0.044 0.000 2.725 39 N HA -0.175 4.561 4.740 -0.007 0.000 0.251 39 N C 1.101 176.566 175.510 -0.075 0.000 1.031 39 N CA 1.865 54.882 53.050 -0.056 0.000 0.720 39 N CB -1.319 37.144 38.487 -0.041 0.000 0.930 39 N HN 1.659 nan 8.380 nan 0.000 0.543 40 A N -1.070 121.697 122.820 -0.089 0.000 2.390 40 A HA 0.387 4.703 4.320 -0.007 0.000 0.232 40 A C 1.108 178.602 177.584 -0.151 0.000 1.233 40 A CA 0.693 52.661 52.037 -0.115 0.000 0.907 40 A CB 0.065 19.008 19.000 -0.096 0.000 0.967 40 A HN 0.989 nan 8.150 nan 0.000 0.512 41 c N -3.607 114.896 118.600 -0.161 0.000 3.090 41 c HA 0.422 4.988 4.570 -0.007 0.000 0.227 41 c C -1.645 172.311 174.090 -0.223 0.000 1.753 41 c CA -1.025 55.173 56.329 -0.218 0.000 1.152 41 c CB -0.012 42.354 42.510 -0.240 0.000 2.036 41 c HN 0.220 nan 8.230 nan 0.000 0.610 42 P HA -0.130 nan 4.420 nan 0.000 0.216 42 P C 1.524 178.706 177.300 -0.196 0.000 1.150 42 P CA 1.920 64.921 63.100 -0.165 0.000 0.837 42 P CB 0.276 31.898 31.700 -0.128 0.000 0.786 43 E N -0.267 119.789 120.200 -0.239 0.000 2.150 43 E HA -0.068 4.277 4.350 -0.007 0.000 0.193 43 E C 2.165 178.572 176.600 -0.321 0.000 0.985 43 E CA 0.661 56.901 56.400 -0.266 0.000 0.814 43 E CB -0.997 28.522 29.700 -0.303 0.000 0.752 43 E HN 0.140 nan 8.360 nan 0.000 0.466 44 V N 1.331 120.994 119.914 -0.417 0.000 2.453 44 V HA -0.186 3.930 4.120 -0.007 0.000 0.247 44 V C 2.049 177.953 176.094 -0.318 0.000 1.048 44 V CA 1.538 63.531 62.300 -0.512 0.000 1.049 44 V CB -0.331 31.059 31.823 -0.722 0.000 0.672 44 V HN 0.231 nan 8.190 nan 0.000 0.457 45 E N -0.085 119.962 120.200 -0.255 0.000 2.158 45 E HA -0.207 4.139 4.350 -0.007 0.000 0.191 45 E C 2.165 178.676 176.600 -0.148 0.000 0.982 45 E CA 0.822 57.109 56.400 -0.187 0.000 0.823 45 E CB -0.036 29.569 29.700 -0.158 0.000 0.766 45 E HN 0.482 nan 8.360 nan 0.000 0.468 46 K N 1.270 121.579 120.400 -0.151 0.000 2.097 46 K HA -0.056 4.260 4.320 -0.007 0.000 0.206 46 K C 0.796 177.329 176.600 -0.111 0.000 1.049 46 K CA 0.826 57.041 56.287 -0.121 0.000 0.933 46 K CB 0.005 32.431 32.500 -0.124 0.000 0.717 46 K HN 0.037 nan 8.250 nan 0.000 0.442 47 A N 0.971 123.714 122.820 -0.128 0.000 2.310 47 A HA 0.021 4.337 4.320 -0.007 0.000 0.260 47 A C -0.216 177.319 177.584 -0.083 0.000 1.112 47 A CA -0.082 51.895 52.037 -0.101 0.000 0.804 47 A CB 0.189 19.129 19.000 -0.099 0.000 1.081 47 A HN 0.334 nan 8.150 nan 0.000 0.499 48 D N 0.417 120.783 120.400 -0.057 0.000 2.845 48 D HA 0.411 5.047 4.640 -0.007 0.000 0.235 48 D C -0.067 176.206 176.300 -0.045 0.000 1.158 48 D CA 0.447 54.422 54.000 -0.042 0.000 0.990 48 D CB -0.590 40.201 40.800 -0.015 0.000 1.094 48 D HN 0.630 nan 8.370 nan 0.000 0.486 49 A N 1.947 124.718 122.820 -0.082 0.000 2.294 49 A HA 0.562 4.878 4.320 -0.007 0.000 0.316 49 A C 0.443 177.914 177.584 -0.189 0.000 1.359 49 A CA -0.568 51.410 52.037 -0.099 0.000 0.956 49 A CB 0.231 19.172 19.000 -0.099 0.000 1.155 49 A HN 0.365 nan 8.150 nan 0.000 0.544 50 T N -0.708 113.756 114.554 -0.151 0.000 2.924 50 T HA 0.739 5.085 4.350 -0.007 0.000 0.291 50 T C -0.356 174.230 174.700 -0.190 0.000 1.045 50 T CA -0.627 61.376 62.100 -0.162 0.000 1.015 50 T CB 0.745 69.603 68.868 -0.017 0.000 1.103 50 T HN 0.193 nan 8.240 nan 0.000 0.496 51 F N 0.807 120.743 119.950 -0.023 0.000 2.429 51 F HA 0.425 4.948 4.527 -0.007 0.000 0.348 51 F C 1.240 177.086 175.800 0.076 0.000 1.109 51 F CA -0.773 57.233 58.000 0.011 0.000 1.232 51 F CB 0.534 39.515 39.000 -0.032 0.000 1.157 51 F HN 0.434 nan 8.300 nan 0.000 0.564 52 L N 1.410 122.839 121.223 0.343 0.000 2.433 52 L HA 0.174 4.510 4.340 -0.007 0.000 0.200 52 L C -0.911 176.178 176.870 0.366 0.000 1.059 52 L CA 0.109 55.120 54.840 0.284 0.000 0.835 52 L CB 0.368 42.564 42.059 0.228 0.000 1.076 52 L HN 0.539 nan 8.230 nan 0.000 0.481 53 Y N -0.649 119.805 120.300 0.257 0.000 2.482 53 Y HA 0.513 5.062 4.550 -0.002 0.000 0.334 53 Y C -1.004 175.084 175.900 0.313 0.000 1.091 53 Y CA -1.186 57.056 58.100 0.236 0.000 1.027 53 Y CB 2.018 40.605 38.460 0.213 0.000 1.306 53 Y HN -0.274 nan 8.280 nan 0.000 0.446 54 S N 5.823 121.301 115.700 -0.370 0.000 2.513 54 S HA 0.886 5.352 4.470 -0.007 0.000 0.299 54 S C -1.627 172.643 174.600 -0.551 0.000 1.087 54 S CA -0.438 57.524 58.200 -0.397 0.000 1.012 54 S CB 0.524 63.439 63.200 -0.476 0.000 1.044 54 S HN 0.551 nan 8.310 nan 0.000 0.485 55 F N 1.026 120.726 119.950 -0.417 0.000 2.654 55 F HA 0.806 5.331 4.527 -0.004 0.000 0.308 55 F C -0.862 174.855 175.800 -0.139 0.000 1.108 55 F CA -0.824 56.979 58.000 -0.329 0.000 0.957 55 F CB 1.401 40.226 39.000 -0.291 0.000 1.309 55 F HN 0.530 nan 8.300 nan 0.000 0.446 56 E N 1.758 122.012 120.200 0.089 0.000 2.347 56 E HA 0.236 4.582 4.350 -0.007 0.000 0.285 56 E C -1.546 175.108 176.600 0.090 0.000 0.925 56 E CA -0.608 55.820 56.400 0.046 0.000 0.779 56 E CB 1.667 31.347 29.700 -0.033 0.000 1.233 56 E HN 0.773 nan 8.360 nan 0.000 0.414 57 D N 1.534 121.994 120.400 0.101 0.000 2.697 57 D HA -0.163 4.473 4.640 -0.007 0.000 0.238 57 D C -0.878 175.484 176.300 0.104 0.000 1.152 57 D CA 1.365 55.422 54.000 0.095 0.000 0.666 57 D CB -1.130 39.709 40.800 0.065 0.000 1.037 57 D HN 0.308 nan 8.370 nan 0.000 0.423 58 S N -1.064 114.721 115.700 0.142 0.000 2.565 58 S HA 0.665 5.131 4.470 -0.007 0.000 0.290 58 S C 1.018 175.672 174.600 0.091 0.000 1.150 58 S CA 0.787 59.057 58.200 0.117 0.000 1.058 58 S CB 1.742 65.028 63.200 0.144 0.000 1.032 58 S HN 0.857 nan 8.310 nan 0.000 0.510 59 G N 2.758 111.588 108.800 0.050 0.000 2.552 59 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.265 59 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.265 59 G C 0.736 175.667 174.900 0.050 0.000 1.234 59 G CA 0.087 45.206 45.100 0.031 0.000 0.944 59 G HN 1.107 nan 8.290 nan 0.000 0.568 60 V N 1.055 121.002 119.914 0.055 0.000 2.379 60 V HA 0.273 4.389 4.120 -0.007 0.000 0.243 60 V C 2.709 178.861 176.094 0.096 0.000 1.035 60 V CA 2.661 65.001 62.300 0.066 0.000 1.035 60 V CB -0.357 31.500 31.823 0.057 0.000 0.673 60 V HN 1.562 nan 8.190 nan 0.000 0.457 61 G N -0.515 108.361 108.800 0.127 0.000 3.591 61 G HA2 0.158 4.114 3.960 -0.007 0.000 0.282 61 G HA3 0.158 4.114 3.960 -0.007 0.000 0.282 61 G C -0.229 174.760 174.900 0.148 0.000 1.238 61 G CA -0.087 45.107 45.100 0.157 0.000 0.993 61 G HN 0.494 nan 8.290 nan 0.000 0.542 62 D N -0.210 120.266 120.400 0.127 0.000 2.737 62 D HA -0.158 4.478 4.640 -0.007 0.000 0.238 62 D C 0.626 177.015 176.300 0.149 0.000 1.157 62 D CA 0.509 54.582 54.000 0.121 0.000 0.694 62 D CB -1.542 39.318 40.800 0.099 0.000 1.021 62 D HN 0.220 nan 8.370 nan 0.000 0.420 63 V N 0.927 120.963 119.914 0.203 0.000 2.425 63 V HA 0.164 4.280 4.120 -0.007 0.000 0.276 63 V C 1.114 177.451 176.094 0.404 0.000 1.017 63 V CA 0.581 63.073 62.300 0.320 0.000 1.062 63 V CB 1.031 33.066 31.823 0.353 0.000 0.997 63 V HN 0.235 nan 8.190 nan 0.000 0.476 64 T N 3.782 118.500 114.554 0.272 0.000 2.876 64 T HA 0.856 5.202 4.350 -0.007 0.000 0.289 64 T C 0.358 174.882 174.700 -0.293 0.000 1.014 64 T CA 0.190 62.293 62.100 0.005 0.000 0.986 64 T CB 1.951 70.787 68.868 -0.053 0.000 1.021 64 T HN 1.147 nan 8.240 nan 0.000 0.458 65 G N 1.514 109.767 108.800 -0.911 0.000 2.368 65 G HA2 0.454 4.410 3.960 -0.007 0.000 0.269 65 G HA3 0.454 4.410 3.960 -0.007 0.000 0.269 65 G C -2.194 171.974 174.900 -1.221 0.000 1.291 65 G CA -0.538 43.996 45.100 -0.944 0.000 0.903 65 G HN 0.961 nan 8.290 nan 0.000 0.483 66 F N -1.714 117.791 119.950 -0.742 0.000 2.668 66 F HA 0.864 5.386 4.527 -0.008 0.000 0.309 66 F C -1.514 174.280 175.800 -0.010 0.000 1.117 66 F CA -1.563 56.248 58.000 -0.316 0.000 0.951 66 F CB 1.751 40.788 39.000 0.060 0.000 1.323 66 F HN 0.684 nan 8.300 nan 0.000 0.451 67 L N 2.808 124.284 121.223 0.421 0.000 2.305 67 L HA 0.919 5.255 4.340 -0.007 0.000 0.284 67 L C -0.716 176.387 176.870 0.389 0.000 1.013 67 L CA -0.671 54.355 54.840 0.311 0.000 0.819 67 L CB 0.842 43.099 42.059 0.329 0.000 1.227 67 L HN 1.059 nan 8.230 nan 0.000 0.417 68 A N 4.623 127.621 122.820 0.296 0.000 2.354 68 A HA 0.783 5.099 4.320 -0.007 0.000 0.321 68 A C -1.539 176.110 177.584 0.108 0.000 1.125 68 A CA -0.621 51.541 52.037 0.209 0.000 0.799 68 A CB 1.371 20.548 19.000 0.294 0.000 1.293 68 A HN 0.697 nan 8.150 nan 0.000 0.452 69 L N 1.021 122.282 121.223 0.063 0.000 2.307 69 L HA 0.630 4.966 4.340 -0.007 0.000 0.284 69 L C -1.102 175.791 176.870 0.038 0.000 1.023 69 L CA -0.059 54.804 54.840 0.038 0.000 0.810 69 L CB 1.645 43.700 42.059 -0.008 0.000 1.231 69 L HN 0.662 nan 8.230 nan 0.000 0.423 70 D N 2.895 123.319 120.400 0.039 0.000 2.440 70 D HA 0.257 4.893 4.640 -0.007 0.000 0.252 70 D C 0.178 176.434 176.300 -0.073 0.000 1.180 70 D CA -0.224 53.778 54.000 0.004 0.000 0.894 70 D CB 0.765 41.591 40.800 0.043 0.000 1.111 70 D HN 0.495 nan 8.370 nan 0.000 0.544 71 N N 1.421 120.119 118.700 -0.003 0.000 2.270 71 N HA -0.094 4.642 4.740 -0.007 0.000 0.181 71 N C 1.334 176.801 175.510 -0.071 0.000 1.016 71 N CA 0.893 53.959 53.050 0.026 0.000 0.870 71 N CB 0.191 38.739 38.487 0.102 0.000 0.979 71 N HN 0.407 nan 8.380 nan 0.000 0.431 72 T N 1.384 115.893 114.554 -0.075 0.000 2.737 72 T HA 0.000 4.346 4.350 -0.007 0.000 0.265 72 T C 1.422 176.048 174.700 -0.122 0.000 1.038 72 T CA 0.895 62.946 62.100 -0.083 0.000 1.144 72 T CB -0.031 68.794 68.868 -0.071 0.000 0.866 72 T HN 0.269 nan 8.240 nan 0.000 0.434 73 N N 0.619 119.233 118.700 -0.144 0.000 2.353 73 N HA 0.088 4.823 4.740 -0.007 0.000 0.185 73 N C -0.186 175.185 175.510 -0.232 0.000 1.098 73 N CA 0.185 53.147 53.050 -0.147 0.000 0.872 73 N CB 0.202 38.629 38.487 -0.100 0.000 0.970 73 N HN 0.410 nan 8.380 nan 0.000 0.467 74 K N 0.607 120.735 120.400 -0.454 0.000 3.372 74 K HA -0.148 4.168 4.320 -0.007 0.000 0.272 74 K C -1.017 175.215 176.600 -0.613 0.000 1.037 74 K CA 0.463 56.162 56.287 -0.981 0.000 0.777 74 K CB -1.644 30.457 32.500 -0.665 0.000 1.347 74 K HN 0.229 nan 8.250 nan 0.000 0.460 75 L N 0.424 121.431 121.223 -0.360 0.000 2.354 75 L HA 0.649 4.984 4.340 -0.007 0.000 0.264 75 L C 0.174 177.084 176.870 0.068 0.000 1.008 75 L CA -1.191 53.617 54.840 -0.053 0.000 0.819 75 L CB 1.842 43.913 42.059 0.020 0.000 1.339 75 L HN 0.037 nan 8.230 nan 0.000 0.420 76 I N 2.386 123.029 120.570 0.122 0.000 2.390 76 I HA 0.346 4.512 4.170 -0.007 0.000 0.283 76 I C -0.819 175.343 176.117 0.075 0.000 1.016 76 I CA -0.579 60.794 61.300 0.121 0.000 1.151 76 I CB 1.737 39.830 38.000 0.155 0.000 1.293 76 I HN 0.184 nan 8.210 nan 0.000 0.458 77 V N 7.086 126.994 119.914 -0.010 0.000 2.357 77 V HA 0.322 4.438 4.120 -0.007 0.000 0.284 77 V C -0.290 175.736 176.094 -0.113 0.000 1.018 77 V CA -0.680 61.544 62.300 -0.127 0.000 0.841 77 V CB 1.861 33.386 31.823 -0.496 0.000 0.991 77 V HN 0.396 nan 8.190 nan 0.000 0.437 78 L N 4.893 126.053 121.223 -0.105 0.000 2.259 78 L HA 0.549 4.885 4.340 -0.007 0.000 0.288 78 L C 0.295 176.898 176.870 -0.445 0.000 1.051 78 L CA 0.559 55.208 54.840 -0.317 0.000 0.824 78 L CB 1.293 43.006 42.059 -0.578 0.000 1.206 78 L HN 0.650 nan 8.230 nan 0.000 0.429 79 S N 5.334 120.630 115.700 -0.673 0.000 2.461 79 S HA 0.529 4.995 4.470 -0.007 0.000 0.322 79 S C -0.651 173.550 174.600 -0.665 0.000 1.063 79 S CA -0.462 57.328 58.200 -0.684 0.000 1.120 79 S CB -0.109 62.358 63.200 -1.220 0.000 0.968 79 S HN 0.364 nan 8.310 nan 0.000 0.467 80 F N 4.383 124.205 119.950 -0.214 0.000 2.420 80 F HA 0.432 4.954 4.527 -0.008 0.000 0.352 80 F C 1.098 176.770 175.800 -0.214 0.000 1.108 80 F CA -0.526 57.395 58.000 -0.131 0.000 1.162 80 F CB 0.674 39.636 39.000 -0.063 0.000 1.118 80 F HN 0.385 nan 8.300 nan 0.000 0.510 81 R N 2.205 122.631 120.500 -0.122 0.000 2.490 81 R HA 0.426 4.762 4.340 -0.007 0.000 0.278 81 R C 0.466 176.587 176.300 -0.298 0.000 1.069 81 R CA -0.093 55.787 56.100 -0.366 0.000 1.080 81 R CB 0.919 30.938 30.300 -0.470 0.000 1.030 81 R HN 0.834 nan 8.270 nan 0.000 0.491 82 G N 0.774 109.322 108.800 -0.420 0.000 2.489 82 G HA2 0.003 3.959 3.960 -0.007 0.000 0.271 82 G HA3 0.003 3.959 3.960 -0.007 0.000 0.271 82 G C -0.523 174.279 174.900 -0.163 0.000 1.427 82 G CA -0.390 44.600 45.100 -0.183 0.000 1.057 82 G HN 0.604 nan 8.290 nan 0.000 0.532 83 S N -1.175 114.423 115.700 -0.169 0.000 2.565 83 S HA 0.195 4.661 4.470 -0.007 0.000 0.274 83 S C 1.599 176.275 174.600 0.127 0.000 1.309 83 S CA -0.446 57.689 58.200 -0.109 0.000 1.043 83 S CB 1.313 64.331 63.200 -0.305 0.000 0.939 83 S HN 0.468 nan 8.310 nan 0.000 0.504 84 R N 1.823 122.393 120.500 0.117 0.000 2.159 84 R HA -0.038 4.298 4.340 -0.007 0.000 0.237 84 R C 0.505 176.911 176.300 0.178 0.000 1.131 84 R CA 1.037 57.235 56.100 0.164 0.000 0.982 84 R CB -0.873 29.495 30.300 0.114 0.000 0.868 84 R HN 0.646 nan 8.270 nan 0.000 0.453 85 S N 0.524 116.332 115.700 0.181 0.000 2.524 85 S HA 0.263 4.729 4.470 -0.007 0.000 0.227 85 S C 1.263 176.013 174.600 0.250 0.000 1.304 85 S CA -0.775 57.537 58.200 0.187 0.000 1.185 85 S CB 0.140 63.436 63.200 0.160 0.000 1.104 85 S HN 0.042 nan 8.310 nan 0.000 0.475 86 I N 3.101 123.832 120.570 0.268 0.000 2.179 86 I HA -0.136 4.030 4.170 -0.007 0.000 0.242 86 I C 2.230 178.573 176.117 0.377 0.000 1.088 86 I CA 1.424 62.945 61.300 0.367 0.000 1.357 86 I CB -1.324 36.918 38.000 0.404 0.000 1.051 86 I HN 0.565 nan 8.210 nan 0.000 0.409 87 E N 1.192 121.550 120.200 0.264 0.000 2.070 87 E HA -0.232 4.114 4.350 -0.007 0.000 0.197 87 E C 1.941 178.646 176.600 0.175 0.000 1.004 87 E CA 1.456 57.974 56.400 0.197 0.000 0.805 87 E CB -0.630 29.157 29.700 0.145 0.000 0.744 87 E HN 0.505 nan 8.360 nan 0.000 0.451 88 N N -0.754 118.058 118.700 0.188 0.000 2.171 88 N HA -0.146 4.589 4.740 -0.007 0.000 0.184 88 N C 1.641 177.267 175.510 0.193 0.000 1.021 88 N CA 1.083 54.229 53.050 0.159 0.000 0.854 88 N CB -0.187 38.392 38.487 0.154 0.000 0.994 88 N HN 0.277 nan 8.380 nan 0.000 0.426 89 W N 2.355 123.705 121.300 0.084 0.000 2.338 89 W HA -0.065 4.591 4.660 -0.007 0.000 0.304 89 W C 1.864 178.426 176.519 0.072 0.000 1.212 89 W CA 1.040 58.438 57.345 0.088 0.000 1.264 89 W CB -0.444 29.090 29.460 0.123 0.000 1.142 89 W HN -0.010 nan 8.180 nan 0.000 0.512 90 I N 0.705 121.276 120.570 0.001 0.000 2.127 90 I HA -0.260 3.906 4.170 -0.007 0.000 0.241 90 I C 2.535 178.513 176.117 -0.232 0.000 1.075 90 I CA 1.884 63.038 61.300 -0.243 0.000 1.334 90 I CB -1.332 36.663 38.000 -0.009 0.000 1.040 90 I HN 0.207 nan 8.210 nan 0.000 0.405 91 G N 0.218 108.958 108.800 -0.101 0.000 2.744 91 G HA2 -0.113 3.843 3.960 -0.007 0.000 0.211 91 G HA3 -0.113 3.843 3.960 -0.007 0.000 0.211 91 G C 0.957 175.769 174.900 -0.146 0.000 1.143 91 G CA 0.260 45.304 45.100 -0.093 0.000 0.788 91 G HN 0.327 nan 8.290 nan 0.000 0.534 92 N N -0.147 118.445 118.700 -0.181 0.000 2.235 92 N HA 0.144 4.880 4.740 -0.007 0.000 0.231 92 N C -0.239 175.085 175.510 -0.310 0.000 1.177 92 N CA -0.403 52.530 53.050 -0.195 0.000 0.874 92 N CB 1.048 39.483 38.487 -0.086 0.000 1.097 92 N HN 0.179 nan 8.380 nan 0.000 0.518 93 L N 1.806 122.752 121.223 -0.461 0.000 2.410 93 L HA 0.168 4.504 4.340 -0.007 0.000 0.273 93 L C 0.519 176.978 176.870 -0.684 0.000 1.144 93 L CA 0.030 54.544 54.840 -0.543 0.000 0.863 93 L CB 0.224 41.930 42.059 -0.589 0.000 1.140 93 L HN 0.102 nan 8.230 nan 0.000 0.463 94 N N 3.498 121.927 118.700 -0.452 0.000 2.524 94 N HA 0.085 4.821 4.740 -0.007 0.000 0.283 94 N C -0.317 174.994 175.510 -0.332 0.000 1.142 94 N CA -0.238 52.521 53.050 -0.486 0.000 0.984 94 N CB 0.768 39.085 38.487 -0.284 0.000 1.155 94 N HN 0.513 nan 8.380 nan 0.000 0.467 95 F N 0.304 120.081 119.950 -0.288 0.000 2.653 95 F HA 0.286 4.809 4.527 -0.007 0.000 0.304 95 F C 0.157 175.931 175.800 -0.045 0.000 1.092 95 F CA -0.789 57.065 58.000 -0.244 0.000 1.279 95 F CB -0.262 38.358 39.000 -0.634 0.000 1.044 95 F HN 0.236 nan 8.300 nan 0.000 0.564 96 D N 1.520 121.900 120.400 -0.034 0.000 2.443 96 D HA 0.168 4.804 4.640 -0.007 0.000 0.239 96 D C 0.345 176.616 176.300 -0.048 0.000 1.136 96 D CA 0.515 54.492 54.000 -0.038 0.000 0.879 96 D CB 1.405 42.136 40.800 -0.114 0.000 1.195 96 D HN 0.076 nan 8.370 nan 0.000 0.443 97 L N 1.567 122.779 121.223 -0.019 0.000 2.352 97 L HA 0.491 4.827 4.340 -0.007 0.000 0.269 97 L C 0.416 177.243 176.870 -0.071 0.000 1.034 97 L CA -0.717 54.087 54.840 -0.061 0.000 0.806 97 L CB 1.142 43.126 42.059 -0.125 0.000 1.244 97 L HN 0.383 nan 8.230 nan 0.000 0.447 98 K N -0.119 120.239 120.400 -0.071 0.000 2.508 98 K HA 0.479 4.795 4.320 -0.007 0.000 0.260 98 K C -1.224 175.327 176.600 -0.082 0.000 0.949 98 K CA -1.043 55.203 56.287 -0.068 0.000 0.834 98 K CB 1.942 34.406 32.500 -0.060 0.000 1.365 98 K HN 0.437 nan 8.250 nan 0.000 0.437 99 E N 2.523 122.674 120.200 -0.082 0.000 2.376 99 E HA 0.124 4.470 4.350 -0.007 0.000 0.266 99 E C -0.190 176.341 176.600 -0.116 0.000 1.009 99 E CA -0.246 56.093 56.400 -0.102 0.000 0.902 99 E CB 0.233 29.882 29.700 -0.084 0.000 0.972 99 E HN 0.641 nan 8.360 nan 0.000 0.439 100 I N 0.570 121.038 120.570 -0.170 0.000 2.954 100 I HA 0.382 4.548 4.170 -0.007 0.000 0.312 100 I C 0.099 176.086 176.117 -0.217 0.000 1.391 100 I CA -0.775 60.408 61.300 -0.195 0.000 0.906 100 I CB 0.489 38.318 38.000 -0.285 0.000 2.079 100 I HN 0.338 nan 8.210 nan 0.000 0.618 101 N N 2.739 121.347 118.700 -0.154 0.000 2.381 101 N HA -0.169 4.567 4.740 -0.007 0.000 0.182 101 N C 1.349 176.780 175.510 -0.133 0.000 1.025 101 N CA 1.509 54.473 53.050 -0.144 0.000 0.888 101 N CB 0.081 38.508 38.487 -0.100 0.000 0.965 101 N HN 0.689 nan 8.380 nan 0.000 0.438 102 D N 0.632 120.968 120.400 -0.107 0.000 2.123 102 D HA -0.179 4.457 4.640 -0.007 0.000 0.196 102 D C 1.907 178.148 176.300 -0.098 0.000 0.992 102 D CA 0.937 54.893 54.000 -0.073 0.000 0.833 102 D CB -0.482 40.295 40.800 -0.038 0.000 0.954 102 D HN 0.323 nan 8.370 nan 0.000 0.455 103 I N 0.443 120.915 120.570 -0.165 0.000 2.400 103 I HA -0.049 4.117 4.170 -0.007 0.000 0.248 103 I C 0.997 176.841 176.117 -0.456 0.000 1.109 103 I CA 0.624 61.790 61.300 -0.223 0.000 1.425 103 I CB 0.158 38.023 38.000 -0.224 0.000 1.094 103 I HN 0.246 nan 8.210 nan 0.000 0.425 104 C N -2.513 116.488 119.300 -0.499 0.000 3.307 104 C HA 0.505 4.960 4.460 -0.007 0.000 0.333 104 C C 0.030 174.840 174.990 -0.300 0.000 1.291 104 C CA -1.431 57.264 59.018 -0.539 0.000 1.273 104 C CB 0.920 28.035 27.740 -1.042 0.000 1.580 104 C HN 0.156 nan 8.230 nan 0.000 0.481 105 S N 0.441 116.024 115.700 -0.194 0.000 2.516 105 S HA 0.453 4.919 4.470 -0.007 0.000 0.282 105 S C 1.431 175.973 174.600 -0.097 0.000 1.286 105 S CA 1.590 59.721 58.200 -0.115 0.000 1.066 105 S CB -0.360 62.800 63.200 -0.067 0.000 0.884 105 S HN 2.895 nan 8.310 nan 0.000 0.491 106 G N 3.473 112.219 108.800 -0.090 0.000 2.184 106 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.264 106 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.264 106 G C 0.396 175.248 174.900 -0.081 0.000 0.975 106 G CA 0.143 45.201 45.100 -0.069 0.000 0.642 106 G HN 0.886 nan 8.290 nan 0.000 0.536 107 C N 1.186 120.406 119.300 -0.133 0.000 2.601 107 C HA 0.707 5.163 4.460 -0.007 0.000 0.409 107 C C 0.863 175.730 174.990 -0.206 0.000 1.293 107 C CA -0.414 58.502 59.018 -0.170 0.000 2.101 107 C CB 0.327 27.864 27.740 -0.339 0.000 2.639 107 C HN 0.514 nan 8.230 nan 0.000 0.592 108 R N 1.822 122.222 120.500 -0.167 0.000 2.532 108 R HA 0.591 4.927 4.340 -0.007 0.000 0.297 108 R C -0.130 176.099 176.300 -0.119 0.000 0.984 108 R CA -0.210 55.796 56.100 -0.158 0.000 0.884 108 R CB 1.689 31.914 30.300 -0.125 0.000 1.182 108 R HN 0.873 nan 8.270 nan 0.000 0.442 109 G N 0.506 109.243 108.800 -0.106 0.000 2.434 109 G HA2 0.117 4.073 3.960 -0.007 0.000 0.330 109 G HA3 0.117 4.073 3.960 -0.007 0.000 0.330 109 G C -0.676 174.324 174.900 0.166 0.000 1.155 109 G CA -0.452 44.709 45.100 0.101 0.000 0.917 109 G HN 0.631 nan 8.290 nan 0.000 0.493 110 H N 0.960 120.174 119.070 0.240 0.000 3.167 110 H HA -0.086 4.466 4.556 -0.007 0.000 0.306 110 H C 0.926 176.273 175.328 0.031 0.000 0.965 110 H CA 0.566 56.699 56.048 0.141 0.000 1.408 110 H CB 0.824 30.554 29.762 -0.053 0.000 1.406 110 H HN 0.642 nan 8.280 nan 0.000 0.576 111 D N 3.962 124.187 120.400 -0.291 0.000 2.092 111 D HA -0.133 4.503 4.640 -0.007 0.000 0.193 111 D C 2.051 178.269 176.300 -0.136 0.000 0.994 111 D CA 1.591 55.476 54.000 -0.191 0.000 0.828 111 D CB -0.344 40.332 40.800 -0.208 0.000 0.963 111 D HN 0.882 nan 8.370 nan 0.000 0.450 112 G N -0.112 108.497 108.800 -0.317 0.000 2.514 112 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.217 112 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.217 112 G C 1.567 176.674 174.900 0.346 0.000 1.198 112 G CA 0.923 46.047 45.100 0.039 0.000 0.780 112 G HN 0.222 nan 8.290 nan 0.000 0.565 113 F N 1.031 121.334 119.950 0.588 0.000 2.102 113 F HA -0.004 4.518 4.527 -0.008 0.000 0.298 113 F C 3.083 179.046 175.800 0.272 0.000 1.105 113 F CA 1.237 59.445 58.000 0.346 0.000 1.239 113 F CB -1.443 37.726 39.000 0.281 0.000 0.991 113 F HN 0.050 nan 8.300 nan 0.000 0.474 114 T N -0.407 114.414 114.554 0.445 0.000 2.684 114 T HA -0.159 4.187 4.350 -0.007 0.000 0.267 114 T C 2.279 177.125 174.700 0.244 0.000 1.036 114 T CA 1.892 64.179 62.100 0.312 0.000 1.148 114 T CB -0.354 68.639 68.868 0.209 0.000 0.863 114 T HN 0.195 nan 8.240 nan 0.000 0.436 115 S N 0.724 116.529 115.700 0.175 0.000 2.383 115 S HA -0.076 4.390 4.470 -0.007 0.000 0.227 115 S C 2.329 177.001 174.600 0.119 0.000 1.026 115 S CA 1.114 59.379 58.200 0.108 0.000 0.981 115 S CB -0.452 62.788 63.200 0.068 0.000 0.818 115 S HN 0.476 nan 8.310 nan 0.000 0.472 116 S N 0.574 116.389 115.700 0.192 0.000 2.368 116 S HA -0.124 4.342 4.470 -0.007 0.000 0.225 116 S C 1.525 176.235 174.600 0.183 0.000 1.030 116 S CA 1.168 59.481 58.200 0.189 0.000 0.999 116 S CB -0.444 62.912 63.200 0.260 0.000 0.844 116 S HN 0.806 nan 8.310 nan 0.000 0.459 117 W N 1.813 123.153 121.300 0.066 0.000 2.381 117 W HA -0.135 4.523 4.660 -0.002 0.000 0.301 117 W C 2.195 178.741 176.519 0.045 0.000 1.205 117 W CA 1.331 58.692 57.345 0.027 0.000 1.285 117 W CB -0.410 29.055 29.460 0.008 0.000 1.133 117 W HN 0.281 nan 8.180 nan 0.000 0.521 118 R N 1.162 121.524 120.500 -0.231 0.000 2.105 118 R HA -0.154 4.182 4.340 -0.007 0.000 0.239 118 R C 2.576 178.684 176.300 -0.320 0.000 1.135 118 R CA 2.274 58.180 56.100 -0.323 0.000 0.967 118 R CB -0.938 29.315 30.300 -0.077 0.000 0.861 118 R HN -0.008 nan 8.270 nan 0.000 0.442 119 S N -0.786 114.796 115.700 -0.198 0.000 2.374 119 S HA -0.147 4.319 4.470 -0.007 0.000 0.227 119 S C 1.572 176.048 174.600 -0.207 0.000 1.037 119 S CA 1.624 59.737 58.200 -0.144 0.000 1.024 119 S CB -0.155 63.013 63.200 -0.053 0.000 0.861 119 S HN 0.424 nan 8.310 nan 0.000 0.456 120 V N -1.614 118.109 119.914 -0.318 0.000 3.578 120 V HA 0.558 4.674 4.120 -0.007 0.000 0.290 120 V C 1.818 177.572 176.094 -0.566 0.000 1.376 120 V CA 0.529 62.628 62.300 -0.336 0.000 1.083 120 V CB -0.491 31.209 31.823 -0.205 0.000 0.911 120 V HN 0.322 nan 8.190 nan 0.000 0.433 121 A N 1.392 123.670 122.820 -0.904 0.000 1.873 121 A HA -0.251 4.065 4.320 -0.007 0.000 0.218 121 A C 1.911 179.259 177.584 -0.393 0.000 1.193 121 A CA 2.570 53.972 52.037 -1.059 0.000 0.629 121 A CB -0.883 17.504 19.000 -1.021 0.000 0.826 121 A HN 0.532 nan 8.150 nan 0.000 0.447 122 D N -0.859 119.382 120.400 -0.265 0.000 2.117 122 D HA -0.087 4.549 4.640 -0.007 0.000 0.197 122 D C 2.106 178.328 176.300 -0.130 0.000 0.987 122 D CA 1.851 55.769 54.000 -0.137 0.000 0.829 122 D CB -0.666 40.068 40.800 -0.111 0.000 0.961 122 D HN 0.444 nan 8.370 nan 0.000 0.460 123 T N 0.873 115.320 114.554 -0.177 0.000 2.701 123 T HA -0.046 4.300 4.350 -0.007 0.000 0.263 123 T C 2.213 176.788 174.700 -0.208 0.000 1.040 123 T CA 0.566 62.550 62.100 -0.194 0.000 1.147 123 T CB -0.272 68.472 68.868 -0.207 0.000 0.865 123 T HN 0.107 nan 8.240 nan 0.000 0.426 124 L N 0.841 121.951 121.223 -0.188 0.000 2.156 124 L HA -0.020 4.316 4.340 -0.007 0.000 0.208 124 L C 2.751 179.649 176.870 0.047 0.000 1.095 124 L CA 1.105 55.887 54.840 -0.096 0.000 0.770 124 L CB -0.393 41.659 42.059 -0.011 0.000 0.914 124 L HN 0.246 nan 8.230 nan 0.000 0.439 125 R N 0.114 120.671 120.500 0.095 0.000 2.090 125 R HA -0.182 4.154 4.340 -0.007 0.000 0.228 125 R C 2.244 178.603 176.300 0.097 0.000 1.110 125 R CA 1.282 57.498 56.100 0.192 0.000 0.973 125 R CB -0.524 29.916 30.300 0.233 0.000 0.869 125 R HN 0.290 nan 8.270 nan 0.000 0.440 126 Q N 1.192 120.999 119.800 0.012 0.000 2.050 126 Q HA -0.211 4.125 4.340 -0.007 0.000 0.202 126 Q C 1.551 177.527 176.000 -0.041 0.000 0.980 126 Q CA 2.009 57.798 55.803 -0.023 0.000 0.840 126 Q CB -0.034 28.667 28.738 -0.062 0.000 0.898 126 Q HN 0.450 nan 8.270 nan 0.000 0.424 127 K N -0.328 120.025 120.400 -0.078 0.000 2.057 127 K HA -0.097 4.218 4.320 -0.007 0.000 0.207 127 K C 2.187 178.785 176.600 -0.002 0.000 1.049 127 K CA 1.397 57.641 56.287 -0.073 0.000 0.931 127 K CB -0.090 32.321 32.500 -0.148 0.000 0.714 127 K HN 0.035 nan 8.250 nan 0.000 0.440 128 V N 1.574 121.508 119.914 0.033 0.000 2.287 128 V HA -0.278 3.838 4.120 -0.007 0.000 0.248 128 V C 1.866 177.922 176.094 -0.063 0.000 1.053 128 V CA 1.907 64.242 62.300 0.057 0.000 1.027 128 V CB -0.369 31.573 31.823 0.199 0.000 0.646 128 V HN 0.362 nan 8.190 nan 0.000 0.447 129 E N -0.438 119.716 120.200 -0.076 0.000 2.204 129 E HA -0.199 4.147 4.350 -0.007 0.000 0.194 129 E C 1.871 178.418 176.600 -0.089 0.000 0.989 129 E CA 1.099 57.414 56.400 -0.141 0.000 0.824 129 E CB -0.130 29.545 29.700 -0.042 0.000 0.756 129 E HN 0.617 nan 8.360 nan 0.000 0.477 130 D N 0.596 120.968 120.400 -0.047 0.000 2.117 130 D HA -0.113 4.523 4.640 -0.007 0.000 0.198 130 D C 1.903 178.192 176.300 -0.018 0.000 0.982 130 D CA 1.227 55.209 54.000 -0.031 0.000 0.828 130 D CB -0.212 40.576 40.800 -0.020 0.000 0.967 130 D HN 0.154 nan 8.370 nan 0.000 0.464 131 A N 0.595 123.422 122.820 0.012 0.000 1.930 131 A HA -0.111 4.205 4.320 -0.007 0.000 0.217 131 A C 2.497 180.107 177.584 0.043 0.000 1.175 131 A CA 1.014 53.100 52.037 0.081 0.000 0.627 131 A CB -0.645 18.414 19.000 0.098 0.000 0.815 131 A HN 0.140 nan 8.150 nan 0.000 0.443 132 V N 1.097 120.975 119.914 -0.059 0.000 2.427 132 V HA -0.256 3.860 4.120 -0.007 0.000 0.248 132 V C 2.715 178.765 176.094 -0.073 0.000 1.051 132 V CA 2.224 64.461 62.300 -0.104 0.000 1.048 132 V CB -0.860 30.765 31.823 -0.330 0.000 0.666 132 V HN 0.833 nan 8.190 nan 0.000 0.456 133 R N 0.440 120.893 120.500 -0.078 0.000 2.153 133 R HA -0.107 4.229 4.340 -0.007 0.000 0.218 133 R C 1.945 178.176 176.300 -0.115 0.000 1.072 133 R CA 1.638 57.695 56.100 -0.071 0.000 0.990 133 R CB -0.258 30.010 30.300 -0.054 0.000 0.889 133 R HN 0.460 nan 8.270 nan 0.000 0.452 134 E N 0.608 120.712 120.200 -0.159 0.000 2.158 134 E HA -0.053 4.293 4.350 -0.007 0.000 0.191 134 E C -0.046 176.175 176.600 -0.632 0.000 0.982 134 E CA 0.850 57.042 56.400 -0.346 0.000 0.823 134 E CB 0.385 29.871 29.700 -0.357 0.000 0.766 134 E HN 0.449 nan 8.360 nan 0.000 0.468 135 H N -0.562 118.369 119.070 -0.232 0.000 2.336 135 H HA 0.173 4.725 4.556 -0.007 0.000 0.230 135 H C -2.005 173.205 175.328 -0.196 0.000 1.426 135 H CA -1.560 54.238 56.048 -0.417 0.000 1.359 135 H CB 1.102 30.339 29.762 -0.875 0.000 1.555 135 H HN 0.188 nan 8.280 nan 0.000 0.512 136 P HA -0.129 nan 4.420 nan 0.000 0.225 136 P C 0.873 178.231 177.300 0.096 0.000 1.148 136 P CA 1.143 64.258 63.100 0.025 0.000 0.779 136 P CB 0.382 32.086 31.700 0.005 0.000 0.780 137 D N -3.093 117.396 120.400 0.148 0.000 2.369 137 D HA -0.037 4.599 4.640 -0.007 0.000 0.211 137 D C 0.239 176.758 176.300 0.366 0.000 1.077 137 D CA -0.299 53.833 54.000 0.221 0.000 0.842 137 D CB -0.565 40.360 40.800 0.209 0.000 0.947 137 D HN 0.062 nan 8.370 nan 0.000 0.509 138 Y N 2.385 122.741 120.300 0.094 0.000 2.304 138 Y HA 0.256 4.803 4.550 -0.006 0.000 0.327 138 Y C 1.299 177.246 175.900 0.078 0.000 1.209 138 Y CA -1.518 56.628 58.100 0.077 0.000 1.299 138 Y CB 0.785 39.283 38.460 0.065 0.000 1.249 138 Y HN -0.050 nan 8.280 nan 0.000 0.519 139 R N 1.259 121.861 120.500 0.169 0.000 2.368 139 R HA 0.603 4.939 4.340 -0.007 0.000 0.302 139 R C -1.473 174.910 176.300 0.139 0.000 1.002 139 R CA -0.747 55.440 56.100 0.145 0.000 0.929 139 R CB 0.614 30.983 30.300 0.115 0.000 1.073 139 R HN 0.346 nan 8.270 nan 0.000 0.464 140 V N 4.097 124.098 119.914 0.145 0.000 2.446 140 V HA 0.110 4.226 4.120 -0.007 0.000 0.276 140 V C 0.040 176.159 176.094 0.042 0.000 1.030 140 V CA -0.262 62.119 62.300 0.135 0.000 1.033 140 V CB 0.958 32.902 31.823 0.202 0.000 0.993 140 V HN 0.534 nan 8.190 nan 0.000 0.477 141 V N 6.268 126.217 119.914 0.059 0.000 2.487 141 V HA 0.519 4.635 4.120 -0.007 0.000 0.298 141 V C -0.569 175.627 176.094 0.170 0.000 1.028 141 V CA -0.553 61.727 62.300 -0.033 0.000 0.860 141 V CB 1.662 33.295 31.823 -0.316 0.000 0.991 141 V HN 0.595 nan 8.190 nan 0.000 0.427 142 F N 2.474 122.390 119.950 -0.058 0.000 2.443 142 F HA 0.783 5.306 4.527 -0.008 0.000 0.335 142 F C 0.518 176.320 175.800 0.004 0.000 1.104 142 F CA -0.883 57.111 58.000 -0.011 0.000 1.013 142 F CB 1.895 40.930 39.000 0.058 0.000 1.136 142 F HN 0.447 nan 8.300 nan 0.000 0.470 143 T N 0.623 115.296 114.554 0.199 0.000 2.841 143 T HA 0.874 5.220 4.350 -0.007 0.000 0.296 143 T C -0.781 174.044 174.700 0.208 0.000 1.166 143 T CA -0.450 61.767 62.100 0.195 0.000 1.007 143 T CB 2.004 70.969 68.868 0.162 0.000 1.253 143 T HN 1.013 nan 8.240 nan 0.000 0.511 144 G N 1.285 110.232 108.800 0.245 0.000 2.404 144 G HA2 0.385 4.341 3.960 -0.007 0.000 0.298 144 G HA3 0.385 4.341 3.960 -0.007 0.000 0.298 144 G C -1.989 173.068 174.900 0.261 0.000 1.577 144 G CA -0.710 44.513 45.100 0.206 0.000 0.847 144 G HN 0.930 nan 8.290 nan 0.000 0.598 145 H N 1.148 120.300 119.070 0.136 0.000 2.472 145 H HA 0.705 5.256 4.556 -0.007 0.000 0.338 145 H C 0.933 176.317 175.328 0.093 0.000 1.133 145 H CA 0.762 56.886 56.048 0.128 0.000 1.216 145 H CB 1.865 31.724 29.762 0.163 0.000 1.497 145 H HN 1.104 nan 8.280 nan 0.000 0.500 146 S N 2.059 117.409 115.700 -0.583 0.000 4.114 146 S HA -0.349 4.117 4.470 -0.007 0.000 0.618 146 S C 1.586 175.990 174.600 -0.327 0.000 1.937 146 S CA 1.592 59.576 58.200 -0.360 0.000 4.228 146 S CB -1.341 61.628 63.200 -0.384 0.000 0.216 146 S HN 0.715 nan 8.310 nan 0.000 0.528 147 L N 2.791 123.667 121.223 -0.578 0.000 2.191 147 L HA 0.200 4.536 4.340 -0.007 0.000 0.212 147 L C 2.285 178.911 176.870 -0.406 0.000 1.103 147 L CA 2.985 57.426 54.840 -0.665 0.000 0.769 147 L CB -1.309 40.177 42.059 -0.955 0.000 0.908 147 L HN 0.677 nan 8.230 nan 0.000 0.438 148 G N -0.950 107.705 108.800 -0.241 0.000 2.443 148 G HA2 -0.131 3.825 3.960 -0.007 0.000 0.219 148 G HA3 -0.131 3.825 3.960 -0.007 0.000 0.219 148 G C 1.472 176.314 174.900 -0.096 0.000 1.131 148 G CA 0.450 45.496 45.100 -0.089 0.000 0.775 148 G HN 0.594 nan 8.290 nan 0.000 0.547 149 G N 1.024 109.749 108.800 -0.125 0.000 2.408 149 G HA2 0.094 4.050 3.960 -0.007 0.000 0.217 149 G HA3 0.094 4.050 3.960 -0.007 0.000 0.217 149 G C 1.998 176.784 174.900 -0.190 0.000 1.150 149 G CA 1.422 46.460 45.100 -0.102 0.000 0.776 149 G HN 0.569 nan 8.290 nan 0.000 0.542 150 A N 0.803 123.431 122.820 -0.321 0.000 1.855 150 A HA 0.105 4.421 4.320 -0.007 0.000 0.215 150 A C 2.432 179.801 177.584 -0.359 0.000 1.191 150 A CA 1.238 53.035 52.037 -0.401 0.000 0.613 150 A CB -0.510 17.921 19.000 -0.949 0.000 0.829 150 A HN 0.327 nan 8.150 nan 0.000 0.442 151 L N -0.593 120.360 121.223 -0.450 0.000 2.021 151 L HA -0.294 4.042 4.340 -0.007 0.000 0.215 151 L C 3.099 179.469 176.870 -0.834 0.000 1.074 151 L CA 1.444 55.897 54.840 -0.646 0.000 0.760 151 L CB -0.674 40.848 42.059 -0.895 0.000 0.889 151 L HN 0.460 nan 8.230 nan 0.000 0.433 152 A N -0.623 121.877 122.820 -0.533 0.000 1.902 152 A HA -0.183 4.133 4.320 -0.007 0.000 0.217 152 A C 2.360 179.873 177.584 -0.118 0.000 1.181 152 A CA 2.263 54.203 52.037 -0.162 0.000 0.623 152 A CB -0.864 18.210 19.000 0.124 0.000 0.818 152 A HN 0.422 nan 8.150 nan 0.000 0.443 153 T N -0.390 114.073 114.554 -0.151 0.000 2.674 153 T HA -0.114 4.232 4.350 -0.007 0.000 0.265 153 T C 1.888 176.530 174.700 -0.098 0.000 1.039 153 T CA 1.654 63.682 62.100 -0.121 0.000 1.150 153 T CB -0.459 68.334 68.868 -0.124 0.000 0.864 153 T HN 0.140 nan 8.240 nan 0.000 0.427 154 V N 1.664 121.517 119.914 -0.102 0.000 2.358 154 V HA -0.122 3.994 4.120 -0.007 0.000 0.246 154 V C 2.887 178.796 176.094 -0.308 0.000 1.047 154 V CA 1.581 63.880 62.300 -0.001 0.000 1.035 154 V CB -1.179 30.690 31.823 0.076 0.000 0.658 154 V HN 0.528 nan 8.190 nan 0.000 0.452 155 A N 0.519 122.881 122.820 -0.763 0.000 1.933 155 A HA -0.096 4.220 4.320 -0.007 0.000 0.218 155 A C 2.406 179.865 177.584 -0.208 0.000 1.175 155 A CA 1.948 53.269 52.037 -1.194 0.000 0.628 155 A CB -1.157 16.833 19.000 -1.684 0.000 0.814 155 A HN 0.524 nan 8.150 nan 0.000 0.444 156 G N -0.500 108.291 108.800 -0.016 0.000 2.421 156 G HA2 0.014 3.970 3.960 -0.007 0.000 0.216 156 G HA3 0.014 3.970 3.960 -0.007 0.000 0.216 156 G C 1.777 176.650 174.900 -0.046 0.000 1.171 156 G CA 1.472 46.525 45.100 -0.079 0.000 0.775 156 G HN 0.788 nan 8.290 nan 0.000 0.543 157 A N 1.006 123.848 122.820 0.037 0.000 1.873 157 A HA -0.171 4.145 4.320 -0.007 0.000 0.218 157 A C 2.128 179.859 177.584 0.244 0.000 1.193 157 A CA 2.410 54.577 52.037 0.217 0.000 0.629 157 A CB -0.727 18.536 19.000 0.439 0.000 0.826 157 A HN 0.342 nan 8.150 nan 0.000 0.447 158 D N -0.303 120.214 120.400 0.196 0.000 2.097 158 D HA -0.085 4.551 4.640 -0.007 0.000 0.195 158 D C 1.834 178.261 176.300 0.210 0.000 0.989 158 D CA 1.203 55.342 54.000 0.231 0.000 0.827 158 D CB -0.201 40.819 40.800 0.368 0.000 0.966 158 D HN 0.415 nan 8.370 nan 0.000 0.456 159 L N -0.200 121.145 121.223 0.204 0.000 2.395 159 L HA 0.088 4.424 4.340 -0.007 0.000 0.218 159 L C 1.249 178.103 176.870 -0.026 0.000 1.130 159 L CA 0.129 55.078 54.840 0.181 0.000 0.826 159 L CB -0.135 42.141 42.059 0.362 0.000 0.941 159 L HN -0.091 nan 8.230 nan 0.000 0.451 160 R N 0.198 120.649 120.500 -0.082 0.000 2.784 160 R HA 0.191 4.527 4.340 -0.007 0.000 0.266 160 R C 1.040 177.257 176.300 -0.137 0.000 1.044 160 R CA 0.838 56.823 56.100 -0.192 0.000 1.151 160 R CB -0.008 30.201 30.300 -0.153 0.000 1.037 160 R HN 0.258 nan 8.270 nan 0.000 0.478 161 G N 1.008 109.698 108.800 -0.183 0.000 2.132 161 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.228 161 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.228 161 G C -0.135 174.709 174.900 -0.092 0.000 1.000 161 G CA 0.180 45.220 45.100 -0.100 0.000 0.693 161 G HN 0.770 nan 8.290 nan 0.000 0.515 162 N N -0.177 118.413 118.700 -0.184 0.000 2.416 162 N HA 0.459 5.195 4.740 -0.007 0.000 0.267 162 N C 1.487 176.995 175.510 -0.004 0.000 1.294 162 N CA 0.544 53.553 53.050 -0.068 0.000 0.891 162 N CB 0.747 39.246 38.487 0.021 0.000 1.238 162 N HN 1.115 nan 8.380 nan 0.000 0.508 163 G N 0.842 109.619 108.800 -0.038 0.000 2.258 163 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.233 163 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.233 163 G C -0.314 174.665 174.900 0.132 0.000 1.006 163 G CA 0.368 45.514 45.100 0.077 0.000 0.620 163 G HN 0.445 nan 8.290 nan 0.000 0.511 164 Y N 0.791 121.102 120.300 0.018 0.000 2.391 164 Y HA 0.785 5.331 4.550 -0.008 0.000 0.341 164 Y C -0.547 175.341 175.900 -0.019 0.000 0.965 164 Y CA -2.393 55.715 58.100 0.013 0.000 1.067 164 Y CB 1.040 39.520 38.460 0.033 0.000 1.199 164 Y HN -0.036 nan 8.280 nan 0.000 0.450 165 D N 3.637 124.030 120.400 -0.012 0.000 2.362 165 D HA 0.364 5.000 4.640 -0.007 0.000 0.242 165 D C -0.354 175.891 176.300 -0.092 0.000 1.132 165 D CA 0.360 54.302 54.000 -0.097 0.000 0.907 165 D CB 1.343 42.117 40.800 -0.044 0.000 1.195 165 D HN 0.667 nan 8.370 nan 0.000 0.429 166 I N 1.597 122.044 120.570 -0.205 0.000 2.476 166 I HA 0.129 4.295 4.170 -0.007 0.000 0.281 166 I C -0.584 175.365 176.117 -0.281 0.000 1.040 166 I CA -0.853 60.260 61.300 -0.313 0.000 1.094 166 I CB 1.634 39.265 38.000 -0.615 0.000 1.219 166 I HN -0.056 nan 8.210 nan 0.000 0.450 167 D N 5.713 126.014 120.400 -0.165 0.000 2.256 167 D HA 0.383 5.019 4.640 -0.007 0.000 0.250 167 D C -0.236 175.993 176.300 -0.118 0.000 1.093 167 D CA -0.127 53.798 54.000 -0.124 0.000 0.882 167 D CB 2.743 43.581 40.800 0.063 0.000 1.185 167 D HN 0.052 nan 8.370 nan 0.000 0.437 168 V N 2.531 122.324 119.914 -0.200 0.000 2.483 168 V HA 0.432 4.548 4.120 -0.007 0.000 0.295 168 V C -0.528 175.482 176.094 -0.139 0.000 1.035 168 V CA -0.683 61.561 62.300 -0.093 0.000 0.896 168 V CB 1.019 32.771 31.823 -0.118 0.000 0.986 168 V HN 0.327 nan 8.190 nan 0.000 0.447 169 F N 2.602 122.512 119.950 -0.067 0.000 2.553 169 F HA 0.557 5.079 4.527 -0.008 0.000 0.335 169 F C 0.303 175.988 175.800 -0.192 0.000 1.148 169 F CA -0.454 57.484 58.000 -0.103 0.000 0.963 169 F CB 2.097 41.097 39.000 -0.000 0.000 1.217 169 F HN 0.466 nan 8.300 nan 0.000 0.441 170 S N 2.352 117.900 115.700 -0.254 0.000 2.482 170 S HA 0.716 5.182 4.470 -0.007 0.000 0.303 170 S C -1.470 172.788 174.600 -0.571 0.000 1.091 170 S CA -0.645 57.408 58.200 -0.245 0.000 1.057 170 S CB 1.000 64.112 63.200 -0.147 0.000 1.031 170 S HN 0.419 nan 8.310 nan 0.000 0.485 171 Y N 1.252 121.477 120.300 -0.124 0.000 2.388 171 Y HA 0.579 5.125 4.550 -0.007 0.000 0.328 171 Y C 1.176 176.808 175.900 -0.447 0.000 0.963 171 Y CA -0.113 57.740 58.100 -0.412 0.000 1.240 171 Y CB 1.472 39.673 38.460 -0.432 0.000 1.118 171 Y HN 1.239 nan 8.280 nan 0.000 0.484 172 G N 1.966 110.636 108.800 -0.217 0.000 2.198 172 G HA2 -0.145 3.811 3.960 -0.007 0.000 0.257 172 G HA3 -0.145 3.811 3.960 -0.007 0.000 0.257 172 G C 0.179 175.173 174.900 0.157 0.000 1.042 172 G CA -0.022 45.195 45.100 0.196 0.000 0.791 172 G HN 0.966 nan 8.290 nan 0.000 0.502 173 A N 0.747 123.597 122.820 0.050 0.000 2.440 173 A HA 0.722 5.037 4.320 -0.007 0.000 0.251 173 A C -0.779 176.895 177.584 0.151 0.000 1.089 173 A CA -0.621 51.438 52.037 0.036 0.000 0.779 173 A CB 0.632 19.616 19.000 -0.026 0.000 1.022 173 A HN 0.335 nan 8.150 nan 0.000 0.492 174 P HA 0.142 nan 4.420 nan 0.000 0.274 174 P C -0.424 176.950 177.300 0.123 0.000 1.246 174 P CA -0.421 62.767 63.100 0.147 0.000 0.795 174 P CB 0.565 32.388 31.700 0.205 0.000 1.006 175 R N 0.204 120.647 120.500 -0.095 0.000 2.640 175 R HA 0.124 4.460 4.340 -0.007 0.000 0.270 175 R C 0.754 177.148 176.300 0.156 0.000 1.024 175 R CA -0.009 55.966 56.100 -0.209 0.000 1.085 175 R CB 0.162 30.218 30.300 -0.407 0.000 0.963 175 R HN 0.305 nan 8.270 nan 0.000 0.426 176 V N 1.562 121.648 119.914 0.286 0.000 3.477 176 V HA 0.278 4.394 4.120 -0.007 0.000 0.297 176 V C 0.468 176.946 176.094 0.640 0.000 1.433 176 V CA 1.044 63.636 62.300 0.486 0.000 1.052 176 V CB 0.956 32.941 31.823 0.271 0.000 0.895 176 V HN 1.037 nan 8.190 nan 0.000 0.438 177 G N 0.360 109.496 108.800 0.560 0.000 2.427 177 G HA2 0.209 4.165 3.960 -0.007 0.000 0.306 177 G HA3 0.209 4.165 3.960 -0.007 0.000 0.306 177 G C -0.966 173.978 174.900 0.073 0.000 1.280 177 G CA -0.102 45.216 45.100 0.363 0.000 0.837 177 G HN 0.248 nan 8.290 nan 0.000 0.482 178 N N -0.604 118.097 118.700 0.002 0.000 2.332 178 N HA 0.262 4.998 4.740 -0.007 0.000 0.282 178 N C 1.355 176.903 175.510 0.063 0.000 1.288 178 N CA -0.234 52.789 53.050 -0.045 0.000 0.949 178 N CB 0.318 38.761 38.487 -0.073 0.000 1.108 178 N HN 0.517 nan 8.380 nan 0.000 0.542 179 R N -0.617 119.906 120.500 0.038 0.000 2.073 179 R HA 0.077 4.413 4.340 -0.007 0.000 0.234 179 R C 2.001 178.354 176.300 0.089 0.000 1.134 179 R CA 2.014 58.146 56.100 0.053 0.000 0.952 179 R CB -1.332 28.984 30.300 0.028 0.000 0.850 179 R HN 0.718 nan 8.270 nan 0.000 0.433 180 A N -0.163 122.710 122.820 0.089 0.000 1.883 180 A HA -0.173 4.143 4.320 -0.007 0.000 0.217 180 A C 2.153 179.878 177.584 0.234 0.000 1.186 180 A CA 1.554 53.659 52.037 0.114 0.000 0.624 180 A CB -0.914 18.119 19.000 0.055 0.000 0.822 180 A HN 0.452 nan 8.150 nan 0.000 0.444 181 F N 0.859 120.834 119.950 0.041 0.000 2.293 181 F HA 0.004 4.526 4.527 -0.007 0.000 0.300 181 F C 2.475 178.367 175.800 0.154 0.000 1.086 181 F CA 0.400 58.462 58.000 0.103 0.000 1.375 181 F CB -0.703 38.335 39.000 0.063 0.000 1.045 181 F HN 0.261 nan 8.300 nan 0.000 0.516 182 A N -0.333 122.566 122.820 0.132 0.000 1.968 182 A HA -0.140 4.176 4.320 -0.007 0.000 0.217 182 A C 2.152 179.751 177.584 0.025 0.000 1.169 182 A CA 1.474 53.517 52.037 0.011 0.000 0.638 182 A CB -0.648 18.373 19.000 0.035 0.000 0.812 182 A HN 0.448 nan 8.150 nan 0.000 0.446 183 E N -1.477 118.776 120.200 0.089 0.000 2.152 183 E HA -0.105 4.241 4.350 -0.007 0.000 0.192 183 E C 1.641 178.304 176.600 0.104 0.000 0.983 183 E CA 0.980 57.426 56.400 0.077 0.000 0.818 183 E CB -0.202 29.553 29.700 0.091 0.000 0.758 183 E HN 0.675 nan 8.360 nan 0.000 0.467 184 F N 1.168 121.138 119.950 0.033 0.000 2.113 184 F HA -0.120 4.402 4.527 -0.007 0.000 0.297 184 F C 1.754 177.538 175.800 -0.026 0.000 1.103 184 F CA 1.250 59.282 58.000 0.052 0.000 1.248 184 F CB -0.087 39.034 39.000 0.201 0.000 0.999 184 F HN -0.087 nan 8.300 nan 0.000 0.475 185 L N -0.649 120.510 121.223 -0.106 0.000 2.362 185 L HA -0.161 4.175 4.340 -0.007 0.000 0.219 185 L C 2.042 178.763 176.870 -0.249 0.000 1.134 185 L CA 1.280 55.956 54.840 -0.273 0.000 0.807 185 L CB -0.948 40.924 42.059 -0.313 0.000 0.927 185 L HN 0.158 nan 8.230 nan 0.000 0.447 186 T N -1.762 112.686 114.554 -0.177 0.000 2.937 186 T HA -0.034 4.312 4.350 -0.007 0.000 0.260 186 T C 1.394 175.995 174.700 -0.164 0.000 1.051 186 T CA 0.821 62.834 62.100 -0.145 0.000 1.141 186 T CB 0.363 69.181 68.868 -0.084 0.000 0.879 186 T HN 0.098 nan 8.240 nan 0.000 0.459 187 V N 1.151 120.953 119.914 -0.187 0.000 3.070 187 V HA 0.329 4.445 4.120 -0.007 0.000 0.345 187 V C 0.057 176.008 176.094 -0.238 0.000 1.403 187 V CA -0.358 61.840 62.300 -0.170 0.000 1.155 187 V CB 0.257 32.022 31.823 -0.095 0.000 1.140 187 V HN 0.346 nan 8.190 nan 0.000 0.505 188 Q N 1.281 120.855 119.800 -0.376 0.000 2.286 188 Q HA 0.298 4.634 4.340 -0.007 0.000 0.257 188 Q C 0.260 176.093 176.000 -0.279 0.000 0.941 188 Q CA -0.076 55.462 55.803 -0.442 0.000 0.912 188 Q CB 1.217 29.484 28.738 -0.784 0.000 1.192 188 Q HN 0.622 nan 8.270 nan 0.000 0.410 189 T N 0.360 114.795 114.554 -0.199 0.000 2.814 189 T HA 0.542 4.888 4.350 -0.007 0.000 0.284 189 T C 0.775 175.383 174.700 -0.154 0.000 0.998 189 T CA -0.068 61.942 62.100 -0.149 0.000 0.935 189 T CB 0.858 69.668 68.868 -0.098 0.000 1.167 189 T HN 0.956 nan 8.240 nan 0.000 0.545 190 G N -0.906 107.817 108.800 -0.129 0.000 2.212 190 G HA2 0.377 4.333 3.960 -0.007 0.000 0.255 190 G HA3 0.377 4.333 3.960 -0.007 0.000 0.255 190 G C 0.492 175.289 174.900 -0.171 0.000 1.062 190 G CA -0.057 44.958 45.100 -0.142 0.000 0.815 190 G HN 2.126 nan 8.290 nan 0.000 0.497 191 G N -2.413 106.293 108.800 -0.158 0.000 2.375 191 G HA2 0.523 4.479 3.960 -0.007 0.000 0.663 191 G HA3 0.523 4.479 3.960 -0.007 0.000 0.663 191 G C -0.562 174.196 174.900 -0.237 0.000 1.391 191 G CA 0.149 45.140 45.100 -0.181 0.000 0.949 191 G HN 1.260 nan 8.290 nan 0.000 0.646 192 T N 0.417 114.793 114.554 -0.296 0.000 2.888 192 T HA 0.635 4.981 4.350 -0.007 0.000 0.284 192 T C -0.363 173.959 174.700 -0.631 0.000 1.017 192 T CA -0.396 61.413 62.100 -0.486 0.000 1.022 192 T CB 1.651 70.134 68.868 -0.642 0.000 1.013 192 T HN 1.270 nan 8.240 nan 0.000 0.465 193 L N 3.110 123.968 121.223 -0.608 0.000 2.287 193 L HA 0.535 4.871 4.340 -0.007 0.000 0.287 193 L C -1.691 174.828 176.870 -0.586 0.000 1.022 193 L CA -0.603 53.928 54.840 -0.514 0.000 0.814 193 L CB 0.330 42.194 42.059 -0.326 0.000 1.217 193 L HN 0.587 nan 8.230 nan 0.000 0.420 194 Y N 4.580 124.652 120.300 -0.380 0.000 2.841 194 Y HA 0.450 4.996 4.550 -0.007 0.000 0.329 194 Y C 0.383 176.098 175.900 -0.310 0.000 1.062 194 Y CA -0.480 57.419 58.100 -0.335 0.000 1.281 194 Y CB 0.420 38.463 38.460 -0.696 0.000 1.147 194 Y HN 0.532 nan 8.280 nan 0.000 0.521 195 R N 3.698 124.182 120.500 -0.026 0.000 2.272 195 R HA 0.371 4.707 4.340 -0.007 0.000 0.334 195 R C -0.878 175.395 176.300 -0.045 0.000 1.117 195 R CA -0.083 55.960 56.100 -0.095 0.000 0.966 195 R CB -0.140 30.097 30.300 -0.105 0.000 1.049 195 R HN 0.614 nan 8.270 nan 0.000 0.477 196 I N 3.538 123.990 120.570 -0.196 0.000 2.353 196 I HA 0.224 4.390 4.170 -0.007 0.000 0.293 196 I C 0.620 176.843 176.117 0.176 0.000 0.992 196 I CA -0.209 61.056 61.300 -0.058 0.000 1.268 196 I CB 1.868 39.672 38.000 -0.326 0.000 1.387 196 I HN 0.591 nan 8.210 nan 0.000 0.478 197 T N 1.342 116.137 114.554 0.401 0.000 2.907 197 T HA 0.456 4.802 4.350 -0.007 0.000 0.290 197 T C -0.930 174.171 174.700 0.669 0.000 1.066 197 T CA -0.762 61.687 62.100 0.581 0.000 1.012 197 T CB 1.939 71.058 68.868 0.419 0.000 1.184 197 T HN 0.668 nan 8.240 nan 0.000 0.522 198 H N 0.750 120.066 119.070 0.410 0.000 2.689 198 H HA 0.371 4.922 4.556 -0.007 0.000 0.346 198 H C 0.992 176.419 175.328 0.165 0.000 1.037 198 H CA -0.010 56.050 56.048 0.020 0.000 1.234 198 H CB 1.696 31.115 29.762 -0.572 0.000 1.572 198 H HN 1.239 nan 8.280 nan 0.000 0.524 199 T N 2.793 117.192 114.554 -0.258 0.000 2.773 199 T HA -0.406 3.940 4.350 -0.007 0.000 0.100 199 T C 0.926 175.774 174.700 0.248 0.000 1.738 199 T CA 1.876 63.938 62.100 -0.065 0.000 0.777 199 T CB -1.340 67.258 68.868 -0.450 0.000 0.867 199 T HN 0.813 nan 8.240 nan 0.000 0.395 200 N N 2.027 120.758 118.700 0.052 0.000 2.538 200 N HA 0.243 4.979 4.740 -0.007 0.000 0.291 200 N C -0.738 174.828 175.510 0.094 0.000 1.323 200 N CA -0.024 53.086 53.050 0.099 0.000 0.934 200 N CB 0.029 38.560 38.487 0.073 0.000 1.255 200 N HN 0.758 nan 8.380 nan 0.000 0.509 201 D N 0.956 121.439 120.400 0.138 0.000 2.493 201 D HA -0.076 4.560 4.640 -0.007 0.000 0.240 201 D C 1.176 177.574 176.300 0.163 0.000 1.142 201 D CA -0.094 54.036 54.000 0.217 0.000 0.872 201 D CB 0.778 41.809 40.800 0.385 0.000 1.173 201 D HN 0.357 nan 8.370 nan 0.000 0.467 202 I N 3.769 124.409 120.570 0.116 0.000 2.439 202 I HA -0.219 3.947 4.170 -0.007 0.000 0.251 202 I C 1.597 177.740 176.117 0.044 0.000 1.139 202 I CA 0.607 61.946 61.300 0.065 0.000 1.438 202 I CB 0.316 38.344 38.000 0.047 0.000 1.085 202 I HN 0.319 nan 8.210 nan 0.000 0.427 203 V N 2.262 122.182 119.914 0.011 0.000 2.358 203 V HA -0.107 4.009 4.120 -0.007 0.000 0.246 203 V C -0.487 175.670 176.094 0.105 0.000 1.047 203 V CA 1.717 64.017 62.300 0.001 0.000 1.035 203 V CB -2.215 29.481 31.823 -0.211 0.000 0.658 203 V HN 0.376 nan 8.190 nan 0.000 0.452 204 P HA -0.083 nan 4.420 nan 0.000 0.226 204 P C 1.411 178.867 177.300 0.261 0.000 1.153 204 P CA 1.024 64.302 63.100 0.296 0.000 0.777 204 P CB -0.097 31.754 31.700 0.252 0.000 0.794 205 R N -1.377 119.190 120.500 0.112 0.000 2.313 205 R HA 0.212 4.548 4.340 -0.007 0.000 0.199 205 R C 0.515 176.774 176.300 -0.069 0.000 0.958 205 R CA 0.348 56.467 56.100 0.031 0.000 1.047 205 R CB -0.327 29.986 30.300 0.021 0.000 0.955 205 R HN 0.212 nan 8.270 nan 0.000 0.481 206 L N -0.232 120.931 121.223 -0.101 0.000 2.354 206 L HA 0.512 4.848 4.340 -0.007 0.000 0.264 206 L C -2.371 174.315 176.870 -0.306 0.000 1.008 206 L CA -2.863 51.832 54.840 -0.242 0.000 0.819 206 L CB 2.312 44.282 42.059 -0.149 0.000 1.339 206 L HN -0.240 nan 8.230 nan 0.000 0.420 207 P HA 0.085 nan 4.420 nan 0.000 0.270 207 P C -2.559 174.349 177.300 -0.653 0.000 1.227 207 P CA -0.841 61.656 63.100 -1.005 0.000 0.788 207 P CB -0.217 30.643 31.700 -1.400 0.000 0.926 208 P HA 0.080 nan 4.420 nan 0.000 0.269 208 P C 1.026 178.299 177.300 -0.046 0.000 1.209 208 P CA 0.153 63.146 63.100 -0.180 0.000 0.776 208 P CB 0.391 32.067 31.700 -0.039 0.000 0.876 209 R N 2.103 122.586 120.500 -0.027 0.000 2.091 209 R HA -0.194 4.142 4.340 -0.007 0.000 0.238 209 R C 1.544 177.855 176.300 0.017 0.000 1.136 209 R CA 1.699 57.816 56.100 0.028 0.000 0.959 209 R CB -0.721 29.574 30.300 -0.008 0.000 0.856 209 R HN 0.555 nan 8.270 nan 0.000 0.437 210 E N 0.034 120.184 120.200 -0.082 0.000 2.284 210 E HA -0.166 4.180 4.350 -0.007 0.000 0.200 210 E C 1.273 177.699 176.600 -0.289 0.000 1.008 210 E CA 1.114 57.384 56.400 -0.215 0.000 0.829 210 E CB -0.298 29.198 29.700 -0.339 0.000 0.744 210 E HN 0.348 nan 8.360 nan 0.000 0.491 211 F N -0.885 119.093 119.950 0.048 0.000 2.773 211 F HA 0.229 4.752 4.527 -0.007 0.000 0.304 211 F C 1.351 177.245 175.800 0.157 0.000 1.129 211 F CA 0.358 58.438 58.000 0.134 0.000 1.378 211 F CB 0.692 39.777 39.000 0.141 0.000 1.095 211 F HN 0.094 nan 8.300 nan 0.000 0.565 212 G N -0.539 108.370 108.800 0.183 0.000 2.145 212 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.176 212 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.176 212 G C -0.425 174.426 174.900 -0.082 0.000 1.013 212 G CA -0.733 44.371 45.100 0.008 0.000 0.689 212 G HN 0.269 nan 8.290 nan 0.000 0.506 213 Y N 0.226 120.536 120.300 0.017 0.000 2.534 213 Y HA 0.782 5.327 4.550 -0.007 0.000 0.329 213 Y C 0.767 176.647 175.900 -0.033 0.000 1.154 213 Y CA -0.500 57.601 58.100 0.000 0.000 1.192 213 Y CB 2.344 40.785 38.460 -0.031 0.000 1.275 213 Y HN 0.157 nan 8.280 nan 0.000 0.491 214 S N -0.097 115.677 115.700 0.124 0.000 2.564 214 S HA 0.366 4.832 4.470 -0.007 0.000 0.274 214 S C -1.742 172.872 174.600 0.023 0.000 1.124 214 S CA -0.809 57.424 58.200 0.054 0.000 0.869 214 S CB 1.129 64.361 63.200 0.053 0.000 1.105 214 S HN 0.490 nan 8.310 nan 0.000 0.472 215 H N 1.496 120.585 119.070 0.033 0.000 2.467 215 H HA 0.479 5.030 4.556 -0.007 0.000 0.331 215 H C 0.472 175.777 175.328 -0.037 0.000 1.120 215 H CA -0.318 55.729 56.048 -0.002 0.000 1.270 215 H CB 1.519 31.272 29.762 -0.015 0.000 1.466 215 H HN 0.732 nan 8.280 nan 0.000 0.504 216 S N 1.673 117.431 115.700 0.096 0.000 2.608 216 S HA 0.229 4.695 4.470 -0.007 0.000 0.261 216 S C 0.503 175.079 174.600 -0.040 0.000 1.314 216 S CA -0.733 57.455 58.200 -0.019 0.000 0.992 216 S CB 1.249 64.392 63.200 -0.095 0.000 0.935 216 S HN 0.500 nan 8.310 nan 0.000 0.564 217 S N 1.387 117.046 115.700 -0.069 0.000 2.513 217 S HA 0.733 5.199 4.470 -0.007 0.000 0.299 217 S C -2.611 171.924 174.600 -0.107 0.000 1.087 217 S CA -1.657 56.491 58.200 -0.087 0.000 1.012 217 S CB 1.172 64.332 63.200 -0.066 0.000 1.044 217 S HN 0.740 nan 8.310 nan 0.000 0.485 218 P HA 0.430 nan 4.420 nan 0.000 0.321 218 P C -1.242 175.943 177.300 -0.191 0.000 1.304 218 P CA -0.464 62.533 63.100 -0.172 0.000 0.759 218 P CB 0.644 32.191 31.700 -0.255 0.000 1.385 219 E N -0.955 119.092 120.200 -0.256 0.000 2.272 219 E HA 0.331 4.677 4.350 -0.007 0.000 0.269 219 E C -1.618 174.855 176.600 -0.212 0.000 0.877 219 E CA -0.616 55.684 56.400 -0.167 0.000 0.755 219 E CB 1.193 30.812 29.700 -0.134 0.000 1.192 219 E HN 0.285 nan 8.360 nan 0.000 0.422 220 Y N 3.237 123.608 120.300 0.119 0.000 2.478 220 Y HA 0.265 4.811 4.550 -0.007 0.000 0.329 220 Y C -0.799 175.276 175.900 0.291 0.000 0.967 220 Y CA -0.680 57.551 58.100 0.217 0.000 1.255 220 Y CB 0.714 39.266 38.460 0.153 0.000 1.103 220 Y HN 0.464 nan 8.280 nan 0.000 0.497 221 W N 6.660 128.083 121.300 0.204 0.000 2.314 221 W HA 0.563 5.218 4.660 -0.007 0.000 0.310 221 W C -1.031 175.605 176.519 0.195 0.000 1.075 221 W CA -1.821 55.624 57.345 0.168 0.000 1.253 221 W CB 0.465 29.978 29.460 0.090 0.000 1.238 221 W HN 0.375 nan 8.180 nan 0.000 0.440 222 I N 8.180 128.684 120.570 -0.110 0.000 2.421 222 I HA 0.007 4.173 4.170 -0.007 0.000 0.291 222 I C 1.250 177.015 176.117 -0.586 0.000 1.089 222 I CA 0.187 61.363 61.300 -0.207 0.000 1.354 222 I CB 0.747 38.707 38.000 -0.066 0.000 1.413 222 I HN 0.433 nan 8.210 nan 0.000 0.513 223 K N 3.532 123.580 120.400 -0.586 0.000 2.365 223 K HA 0.027 4.343 4.320 -0.007 0.000 0.197 223 K C 0.931 177.362 176.600 -0.281 0.000 1.042 223 K CA 0.198 56.094 56.287 -0.651 0.000 0.987 223 K CB 0.009 32.208 32.500 -0.501 0.000 0.779 223 K HN 0.725 nan 8.250 nan 0.000 0.484 224 S N 0.893 116.515 115.700 -0.131 0.000 2.579 224 S HA 0.224 4.690 4.470 -0.007 0.000 0.275 224 S C 0.722 175.358 174.600 0.061 0.000 1.345 224 S CA -0.735 57.443 58.200 -0.037 0.000 1.031 224 S CB 1.064 64.259 63.200 -0.009 0.000 0.892 224 S HN 0.229 nan 8.310 nan 0.000 0.529 225 G N 0.936 109.746 108.800 0.016 0.000 2.636 225 G HA2 0.399 4.355 3.960 -0.007 0.000 0.246 225 G HA3 0.399 4.355 3.960 -0.007 0.000 0.246 225 G C -0.113 174.773 174.900 -0.024 0.000 1.216 225 G CA -0.658 44.444 45.100 0.002 0.000 0.854 225 G HN 0.806 nan 8.290 nan 0.000 0.572 226 T N 1.520 116.042 114.554 -0.052 0.000 2.928 226 T HA 0.180 4.526 4.350 -0.007 0.000 0.305 226 T C 1.371 175.631 174.700 -0.735 0.000 1.035 226 T CA 0.530 62.481 62.100 -0.248 0.000 1.145 226 T CB 0.073 68.903 68.868 -0.063 0.000 0.963 226 T HN 0.639 nan 8.240 nan 0.000 0.545 227 L N 0.980 121.135 121.223 -1.780 0.000 5.044 227 L HA -0.165 4.171 4.340 -0.007 0.000 0.412 227 L C -0.026 176.215 176.870 -1.048 0.000 0.971 227 L CA 0.138 53.887 54.840 -1.818 0.000 1.411 227 L CB -1.947 39.621 42.059 -0.818 0.000 1.884 227 L HN 0.398 nan 8.230 nan 0.000 0.631 228 V N -0.064 119.479 119.914 -0.620 0.000 2.513 228 V HA 0.453 4.569 4.120 -0.007 0.000 0.299 228 V C -1.881 174.339 176.094 0.211 0.000 1.035 228 V CA -1.516 60.715 62.300 -0.116 0.000 0.889 228 V CB 1.705 33.470 31.823 -0.096 0.000 0.988 228 V HN -0.150 nan 8.190 nan 0.000 0.440 229 P HA 0.083 nan 4.420 nan 0.000 0.265 229 P C -0.499 176.908 177.300 0.178 0.000 1.193 229 P CA 0.110 63.357 63.100 0.246 0.000 0.765 229 P CB 0.317 32.122 31.700 0.175 0.000 0.823 230 V N 2.929 122.956 119.914 0.188 0.000 2.607 230 V HA 0.474 4.590 4.120 -0.007 0.000 0.289 230 V C 0.917 177.205 176.094 0.322 0.000 1.053 230 V CA -0.101 62.307 62.300 0.179 0.000 0.996 230 V CB 1.054 32.888 31.823 0.019 0.000 0.995 230 V HN 0.758 nan 8.190 nan 0.000 0.476 231 T N 0.761 115.408 114.554 0.154 0.000 2.926 231 T HA 0.438 4.784 4.350 -0.007 0.000 0.289 231 T C 0.920 175.472 174.700 -0.247 0.000 1.054 231 T CA -0.840 61.170 62.100 -0.150 0.000 1.015 231 T CB 1.662 70.450 68.868 -0.133 0.000 1.167 231 T HN 0.681 nan 8.240 nan 0.000 0.526 232 R N 1.100 121.192 120.500 -0.681 0.000 2.249 232 R HA -0.082 4.254 4.340 -0.007 0.000 0.230 232 R C 1.040 177.324 176.300 -0.028 0.000 1.121 232 R CA 1.743 57.657 56.100 -0.309 0.000 0.997 232 R CB -0.903 29.207 30.300 -0.317 0.000 0.867 232 R HN 0.639 nan 8.270 nan 0.000 0.465 233 N N 0.411 119.082 118.700 -0.048 0.000 2.412 233 N HA -0.027 4.708 4.740 -0.007 0.000 0.184 233 N C 0.323 175.855 175.510 0.037 0.000 1.101 233 N CA 0.477 53.531 53.050 0.006 0.000 0.881 233 N CB 0.321 38.797 38.487 -0.018 0.000 0.969 233 N HN 0.221 nan 8.380 nan 0.000 0.459 234 D N 0.278 120.709 120.400 0.052 0.000 2.339 234 D HA 0.110 4.746 4.640 -0.007 0.000 0.217 234 D C 0.003 176.339 176.300 0.060 0.000 1.050 234 D CA 0.418 54.438 54.000 0.033 0.000 0.856 234 D CB 0.796 41.608 40.800 0.019 0.000 0.922 234 D HN 0.305 nan 8.370 nan 0.000 0.518 235 I N 1.358 122.034 120.570 0.177 0.000 2.362 235 I HA 0.205 4.371 4.170 -0.007 0.000 0.289 235 I C -0.238 176.051 176.117 0.286 0.000 0.994 235 I CA -0.710 60.754 61.300 0.274 0.000 1.158 235 I CB 2.315 40.604 38.000 0.481 0.000 1.315 235 I HN -0.407 nan 8.210 nan 0.000 0.451 236 V N 6.294 126.379 119.914 0.284 0.000 2.581 236 V HA 0.312 4.428 4.120 -0.007 0.000 0.303 236 V C 0.082 176.335 176.094 0.265 0.000 1.041 236 V CA -0.820 61.637 62.300 0.262 0.000 0.907 236 V CB 2.121 34.116 31.823 0.286 0.000 0.994 236 V HN 0.637 nan 8.190 nan 0.000 0.442 237 K N 4.679 125.173 120.400 0.157 0.000 2.248 237 K HA 0.561 4.877 4.320 -0.007 0.000 0.281 237 K C -1.157 175.409 176.600 -0.057 0.000 1.054 237 K CA -0.395 55.853 56.287 -0.064 0.000 0.903 237 K CB 0.622 33.083 32.500 -0.064 0.000 1.077 237 K HN 0.583 nan 8.250 nan 0.000 0.474 238 I N 4.490 124.996 120.570 -0.107 0.000 2.355 238 I HA 0.176 4.342 4.170 -0.007 0.000 0.288 238 I C 0.110 176.158 176.117 -0.115 0.000 0.999 238 I CA -0.502 60.752 61.300 -0.078 0.000 1.163 238 I CB 1.520 39.477 38.000 -0.073 0.000 1.316 238 I HN 0.504 nan 8.210 nan 0.000 0.454 239 E N 4.587 124.738 120.200 -0.083 0.000 2.248 239 E HA 0.706 5.052 4.350 -0.007 0.000 0.272 239 E C -0.054 176.509 176.600 -0.061 0.000 1.008 239 E CA -0.524 55.829 56.400 -0.078 0.000 0.856 239 E CB 2.006 31.672 29.700 -0.057 0.000 1.120 239 E HN 0.827 nan 8.360 nan 0.000 0.397 240 G N 1.838 110.604 108.800 -0.056 0.000 3.055 240 G HA2 -0.131 3.825 3.960 -0.007 0.000 0.685 240 G HA3 -0.131 3.825 3.960 -0.007 0.000 0.685 240 G C -0.516 174.362 174.900 -0.037 0.000 1.212 240 G CA -1.020 44.056 45.100 -0.041 0.000 0.822 240 G HN 0.420 nan 8.290 nan 0.000 0.610 241 I N 2.390 122.948 120.570 -0.021 0.000 2.598 241 I HA 0.077 4.243 4.170 -0.007 0.000 0.284 241 I C 0.664 176.784 176.117 0.004 0.000 1.140 241 I CA 0.554 61.852 61.300 -0.003 0.000 1.420 241 I CB 0.453 38.456 38.000 0.005 0.000 1.387 241 I HN 0.709 nan 8.210 nan 0.000 0.553 242 D N 3.596 124.012 120.400 0.027 0.000 2.870 242 D HA -0.168 4.468 4.640 -0.007 0.000 0.228 242 D C 0.428 176.722 176.300 -0.010 0.000 1.147 242 D CA 0.909 54.928 54.000 0.030 0.000 0.757 242 D CB -1.042 39.770 40.800 0.020 0.000 1.091 242 D HN 0.704 nan 8.370 nan 0.000 0.429 243 A N 0.302 123.101 122.820 -0.035 0.000 2.547 243 A HA 0.301 4.616 4.320 -0.007 0.000 0.233 243 A C 1.586 179.114 177.584 -0.093 0.000 1.067 243 A CA 1.164 53.162 52.037 -0.066 0.000 0.763 243 A CB 0.311 19.260 19.000 -0.085 0.000 1.007 243 A HN 0.392 nan 8.150 nan 0.000 0.506 244 T N -1.224 113.268 114.554 -0.103 0.000 3.044 244 T HA 0.297 4.643 4.350 -0.007 0.000 0.260 244 T C 1.221 175.807 174.700 -0.189 0.000 1.019 244 T CA 0.694 62.716 62.100 -0.129 0.000 0.921 244 T CB 0.223 69.039 68.868 -0.087 0.000 1.053 244 T HN 0.915 nan 8.240 nan 0.000 0.533 245 G N 0.483 109.162 108.800 -0.202 0.000 2.880 245 G HA2 0.472 4.428 3.960 -0.007 0.000 0.209 245 G HA3 0.472 4.428 3.960 -0.007 0.000 0.209 245 G C 0.806 175.395 174.900 -0.518 0.000 1.157 245 G CA 0.231 45.189 45.100 -0.236 0.000 0.779 245 G HN 0.651 nan 8.290 nan 0.000 0.539 246 G N 0.225 108.574 108.800 -0.751 0.000 3.374 246 G HA2 0.042 3.997 3.960 -0.007 0.000 0.200 246 G HA3 0.042 3.997 3.960 -0.007 0.000 0.200 246 G C 1.146 175.012 174.900 -1.723 0.000 1.801 246 G CA 0.428 44.535 45.100 -1.656 0.000 0.842 246 G HN 0.157 nan 8.290 nan 0.000 0.688 247 N N 0.720 118.771 118.700 -1.081 0.000 2.331 247 N HA -0.096 4.640 4.740 -0.007 0.000 0.180 247 N C 0.442 175.819 175.510 -0.222 0.000 1.019 247 N CA 0.442 53.254 53.050 -0.396 0.000 0.881 247 N CB -0.115 38.349 38.487 -0.039 0.000 0.972 247 N HN 0.256 nan 8.380 nan 0.000 0.435 248 N N 1.598 120.165 118.700 -0.222 0.000 3.124 248 N HA 0.048 4.784 4.740 -0.007 0.000 0.284 248 N C -1.248 174.189 175.510 -0.122 0.000 1.209 248 N CA 0.072 53.057 53.050 -0.108 0.000 1.149 248 N CB -0.062 38.391 38.487 -0.057 0.000 1.434 248 N HN 0.260 nan 8.380 nan 0.000 0.529 249 Q N 0.811 120.546 119.800 -0.109 0.000 2.348 249 Q HA 0.450 4.786 4.340 -0.007 0.000 0.271 249 Q C -2.306 173.671 176.000 -0.040 0.000 1.067 249 Q CA -2.066 53.686 55.803 -0.085 0.000 0.839 249 Q CB 1.984 30.664 28.738 -0.096 0.000 1.354 249 Q HN 0.365 nan 8.270 nan 0.000 0.447 250 P HA 0.078 nan 4.420 nan 0.000 0.231 250 P C -1.558 175.740 177.300 -0.004 0.000 1.811 250 P CA 0.020 63.111 63.100 -0.015 0.000 1.051 250 P CB -0.291 31.399 31.700 -0.017 0.000 1.951 251 N N 1.337 120.039 118.700 0.003 0.000 2.902 251 N HA 0.419 5.155 4.740 -0.007 0.000 0.268 251 N C -0.727 174.794 175.510 0.018 0.000 1.450 251 N CA -1.416 51.642 53.050 0.013 0.000 0.819 251 N CB 0.534 39.033 38.487 0.021 0.000 1.540 251 N HN 0.066 nan 8.380 nan 0.000 0.545 252 I N -1.445 119.138 120.570 0.022 0.000 2.395 252 I HA 0.576 4.742 4.170 -0.007 0.000 0.289 252 I C -2.532 173.605 176.117 0.034 0.000 1.023 252 I CA -1.515 59.800 61.300 0.026 0.000 1.350 252 I CB 0.846 38.861 38.000 0.025 0.000 1.409 252 I HN 0.448 nan 8.210 nan 0.000 0.507 253 P HA 0.423 nan 4.420 nan 0.000 0.282 253 P C -1.399 175.934 177.300 0.055 0.000 1.287 253 P CA -0.215 62.915 63.100 0.051 0.000 0.792 253 P CB 0.734 32.467 31.700 0.054 0.000 1.163 254 D N -1.308 119.134 120.400 0.070 0.000 2.732 254 D HA 0.343 4.979 4.640 -0.007 0.000 0.229 254 D C 1.082 177.453 176.300 0.120 0.000 1.152 254 D CA -0.627 53.420 54.000 0.079 0.000 0.854 254 D CB 1.724 42.562 40.800 0.064 0.000 1.590 254 D HN 0.103 nan 8.370 nan 0.000 0.468 255 I N 2.105 122.752 120.570 0.129 0.000 2.233 255 I HA -0.053 4.113 4.170 -0.007 0.000 0.243 255 I C -0.870 175.392 176.117 0.241 0.000 1.093 255 I CA 0.387 61.797 61.300 0.183 0.000 1.380 255 I CB -0.704 37.389 38.000 0.155 0.000 1.067 255 I HN 0.354 nan 8.210 nan 0.000 0.413 256 P HA -0.199 nan 4.420 nan 0.000 0.217 256 P C 1.365 178.804 177.300 0.232 0.000 1.148 256 P CA 1.678 64.884 63.100 0.176 0.000 0.828 256 P CB -0.058 31.704 31.700 0.103 0.000 0.783 257 A N -1.039 121.916 122.820 0.225 0.000 2.015 257 A HA -0.220 4.096 4.320 -0.007 0.000 0.219 257 A C 2.181 180.041 177.584 0.459 0.000 1.163 257 A CA 1.590 53.794 52.037 0.277 0.000 0.646 257 A CB -1.626 17.366 19.000 -0.014 0.000 0.806 257 A HN 0.204 nan 8.150 nan 0.000 0.448 258 H N 0.064 119.338 119.070 0.339 0.000 2.457 258 H HA 0.093 4.645 4.556 -0.007 0.000 0.294 258 H C 1.287 176.949 175.328 0.558 0.000 1.064 258 H CA 1.365 57.711 56.048 0.496 0.000 1.330 258 H CB -0.169 29.831 29.762 0.397 0.000 1.395 258 H HN 0.392 nan 8.280 nan 0.000 0.541 259 L N -0.905 120.501 121.223 0.305 0.000 2.592 259 L HA 0.053 4.389 4.340 -0.007 0.000 0.227 259 L C 0.231 177.197 176.870 0.159 0.000 1.127 259 L CA -0.133 54.787 54.840 0.133 0.000 0.884 259 L CB 0.068 42.206 42.059 0.131 0.000 1.065 259 L HN 0.365 nan 8.230 nan 0.000 0.457 260 W N 0.413 121.669 121.300 -0.073 0.000 2.492 260 W HA 0.293 4.949 4.660 -0.006 0.000 0.287 260 W C -1.838 174.327 176.519 -0.591 0.000 1.008 260 W CA -0.570 56.624 57.345 -0.251 0.000 1.557 260 W CB 1.041 30.364 29.460 -0.228 0.000 1.419 260 W HN -0.080 nan 8.180 nan 0.000 0.408 261 Y N 6.786 126.759 120.300 -0.545 0.000 2.712 261 Y HA 0.204 4.750 4.550 -0.006 0.000 0.328 261 Y C 0.342 175.967 175.900 -0.459 0.000 0.995 261 Y CA -0.171 57.675 58.100 -0.423 0.000 1.283 261 Y CB 0.041 38.467 38.460 -0.057 0.000 1.092 261 Y HN 0.400 nan 8.280 nan 0.000 0.519 262 F N -0.656 118.968 119.950 -0.542 0.000 2.528 262 F HA -0.306 4.217 4.527 -0.007 0.000 0.684 262 F C 1.149 176.451 175.800 -0.830 0.000 0.489 262 F CA 1.311 59.021 58.000 -0.483 0.000 0.863 262 F CB -1.460 37.328 39.000 -0.352 0.000 1.704 262 F HN 0.530 nan 8.300 nan 0.000 0.265 263 G N -0.977 107.176 108.800 -1.078 0.000 2.645 263 G HA2 0.575 4.531 3.960 -0.007 0.000 0.292 263 G HA3 0.575 4.531 3.960 -0.007 0.000 0.292 263 G C -1.797 172.328 174.900 -1.292 0.000 1.415 263 G CA -0.793 43.445 45.100 -1.438 0.000 0.785 263 G HN 0.152 nan 8.290 nan 0.000 0.483 264 L N 0.418 121.181 121.223 -0.767 0.000 2.485 264 L HA 0.599 4.935 4.340 -0.007 0.000 0.275 264 L C 0.213 176.898 176.870 -0.308 0.000 1.207 264 L CA 0.082 54.761 54.840 -0.268 0.000 0.855 264 L CB 0.732 42.790 42.059 -0.001 0.000 1.114 264 L HN 0.494 nan 8.230 nan 0.000 0.485 265 I N 1.726 122.102 120.570 -0.323 0.000 2.827 265 I HA 0.524 4.690 4.170 -0.007 0.000 0.298 265 I C 0.663 176.347 176.117 -0.721 0.000 1.235 265 I CA 0.232 61.238 61.300 -0.490 0.000 1.021 265 I CB 1.966 39.631 38.000 -0.557 0.000 1.259 265 I HN 0.622 nan 8.210 nan 0.000 0.427 266 G N 3.322 111.448 108.800 -1.125 0.000 2.159 266 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.256 266 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.256 266 G C 0.476 174.915 174.900 -0.768 0.000 0.977 266 G CA 0.768 44.907 45.100 -1.602 0.000 0.652 266 G HN 0.967 nan 8.290 nan 0.000 0.531 267 T N -3.784 110.519 114.554 -0.420 0.000 2.975 267 T HA 0.363 4.709 4.350 -0.007 0.000 0.257 267 T C 1.358 176.016 174.700 -0.071 0.000 1.003 267 T CA 0.583 62.584 62.100 -0.164 0.000 0.932 267 T CB 0.245 69.055 68.868 -0.097 0.000 1.087 267 T HN 0.929 nan 8.240 nan 0.000 0.512 268 c N 4.323 122.889 118.600 -0.057 0.000 2.590 268 c HA 0.390 4.956 4.570 -0.007 0.000 0.411 268 c C 0.770 174.896 174.090 0.060 0.000 1.420 268 c CA -0.773 55.566 56.329 0.016 0.000 1.643 268 c CB -1.698 40.842 42.510 0.048 0.000 2.528 268 c HN 0.385 nan 8.230 nan 0.000 0.606 269 L N 0.000 121.248 121.223 0.042 0.000 2.949 269 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 269 L CA 0.000 54.870 54.840 0.050 0.000 0.813 269 L CB 0.000 42.079 42.059 0.033 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502