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 1dte_1_B 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 0.000 176.723 176.600 0.205 0.000 1.382 1 E CA 0.000 56.486 56.400 0.143 0.000 0.976 1 E CB 0.000 29.790 29.700 0.150 0.000 0.812 2 V N 0.238 120.277 119.914 0.209 0.000 3.001 2 V HA 0.783 4.903 4.120 0.000 0.000 0.314 2 V C 0.376 176.542 176.094 0.120 0.000 1.099 2 V CA -0.327 62.096 62.300 0.205 0.000 0.989 2 V CB 1.886 33.883 31.823 0.290 0.000 1.040 2 V HN 0.189 nan 8.190 nan 0.000 0.434 3 S N 1.620 117.367 115.700 0.078 0.000 2.596 3 S HA 0.132 4.602 4.470 0.000 0.000 0.260 3 S C 0.916 175.534 174.600 0.031 0.000 1.336 3 S CA 0.921 59.142 58.200 0.034 0.000 0.993 3 S CB 0.991 64.201 63.200 0.017 0.000 0.923 3 S HN 1.112 nan 8.310 nan 0.000 0.567 4 Q N 0.536 120.339 119.800 0.006 0.000 2.172 4 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 4 Q C 1.530 177.552 176.000 0.037 0.000 0.964 4 Q CA 2.258 58.067 55.803 0.010 0.000 0.855 4 Q CB -0.680 28.039 28.738 -0.030 0.000 0.918 4 Q HN 0.949 nan 8.270 nan 0.000 0.444 5 D N -1.167 119.222 120.400 -0.019 0.000 2.144 5 D HA -0.141 4.499 4.640 0.000 0.000 0.200 5 D C 1.628 177.839 176.300 -0.149 0.000 0.978 5 D CA 0.841 54.803 54.000 -0.063 0.000 0.833 5 D CB -0.055 40.710 40.800 -0.058 0.000 0.961 5 D HN 0.317 nan 8.370 nan 0.000 0.470 6 L N -0.294 120.805 121.223 -0.206 0.000 2.027 6 L HA 0.015 4.355 4.340 0.000 0.000 0.206 6 L C 1.945 178.398 176.870 -0.696 0.000 1.074 6 L CA 1.534 56.063 54.840 -0.518 0.000 0.745 6 L CB -1.161 40.614 42.059 -0.473 0.000 0.898 6 L HN 0.180 nan 8.230 nan 0.000 0.433 7 F N 0.692 120.404 119.950 -0.396 0.000 2.091 7 F HA -0.315 4.212 4.527 0.000 0.000 0.299 7 F C 2.225 177.895 175.800 -0.217 0.000 1.103 7 F CA 2.151 60.056 58.000 -0.157 0.000 1.228 7 F CB -0.432 38.577 39.000 0.016 0.000 0.984 7 F HN 0.252 nan 8.300 nan 0.000 0.477 8 N N 0.509 119.178 118.700 -0.050 0.000 2.166 8 N HA -0.191 4.549 4.740 0.000 0.000 0.186 8 N C 1.762 177.028 175.510 -0.406 0.000 1.019 8 N CA 1.647 54.579 53.050 -0.196 0.000 0.856 8 N CB -0.556 37.880 38.487 -0.085 0.000 0.993 8 N HN 0.571 nan 8.380 nan 0.000 0.426 9 Q N -0.726 118.830 119.800 -0.406 0.000 2.119 9 Q HA -0.017 4.323 4.340 0.000 0.000 0.201 9 Q C 1.446 177.219 176.000 -0.378 0.000 0.972 9 Q CA 0.785 56.317 55.803 -0.451 0.000 0.847 9 Q CB -0.098 28.507 28.738 -0.221 0.000 0.903 9 Q HN 0.265 nan 8.270 nan 0.000 0.433 10 F N 1.249 120.959 119.950 -0.399 0.000 2.102 10 F HA -0.175 4.352 4.527 0.000 0.000 0.298 10 F C 2.158 177.479 175.800 -0.799 0.000 1.105 10 F CA 1.132 58.937 58.000 -0.325 0.000 1.239 10 F CB -1.044 37.847 39.000 -0.182 0.000 0.991 10 F HN 0.144 nan 8.300 nan 0.000 0.474 11 N N 0.633 118.631 118.700 -1.171 0.000 2.069 11 N HA -0.190 4.551 4.740 0.000 0.000 0.191 11 N C 1.841 176.905 175.510 -0.742 0.000 1.031 11 N CA 1.137 53.427 53.050 -1.267 0.000 0.852 11 N CB -0.464 37.353 38.487 -1.115 0.000 1.018 11 N HN 0.194 nan 8.380 nan 0.000 0.423 12 L N -0.516 120.296 121.223 -0.685 0.000 2.017 12 L HA -0.007 4.333 4.340 0.000 0.000 0.208 12 L C 1.682 178.177 176.870 -0.625 0.000 1.073 12 L CA 1.628 56.056 54.840 -0.686 0.000 0.745 12 L CB -0.781 40.772 42.059 -0.844 0.000 0.894 12 L HN 0.122 nan 8.230 nan 0.000 0.432 13 F N -0.123 119.668 119.950 -0.265 0.000 2.186 13 F HA -0.056 4.471 4.527 0.000 0.000 0.299 13 F C 2.537 178.192 175.800 -0.242 0.000 1.090 13 F CA 0.924 58.834 58.000 -0.150 0.000 1.307 13 F CB -1.552 37.236 39.000 -0.355 0.000 1.019 13 F HN 0.173 nan 8.300 nan 0.000 0.489 14 A N -0.101 122.395 122.820 -0.539 0.000 1.883 14 A HA -0.271 4.049 4.320 0.000 0.000 0.217 14 A C 2.191 179.472 177.584 -0.505 0.000 1.186 14 A CA 1.934 53.353 52.037 -1.031 0.000 0.624 14 A CB -0.898 17.599 19.000 -0.839 0.000 0.822 14 A HN 0.461 nan 8.150 nan 0.000 0.444 15 Q N -2.118 117.449 119.800 -0.389 0.000 2.119 15 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 15 Q C 1.931 177.810 176.000 -0.202 0.000 0.972 15 Q CA 1.562 57.183 55.803 -0.302 0.000 0.847 15 Q CB -0.272 28.255 28.738 -0.351 0.000 0.903 15 Q HN 0.807 nan 8.270 nan 0.000 0.433 16 Y N 0.403 120.617 120.300 -0.143 0.000 2.165 16 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 16 Y C 2.680 178.587 175.900 0.013 0.000 1.155 16 Y CA 1.463 59.571 58.100 0.014 0.000 1.164 16 Y CB -0.170 38.356 38.460 0.109 0.000 0.978 16 Y HN 0.032 nan 8.280 nan 0.000 0.513 17 S N -0.458 115.299 115.700 0.094 0.000 2.368 17 S HA -0.252 4.218 4.470 0.000 0.000 0.225 17 S C 2.324 176.957 174.600 0.055 0.000 1.030 17 S CA 1.047 59.269 58.200 0.037 0.000 0.999 17 S CB -0.693 62.514 63.200 0.012 0.000 0.844 17 S HN 0.537 nan 8.310 nan 0.000 0.459 18 A N 1.517 124.343 122.820 0.011 0.000 1.908 18 A HA 0.064 4.384 4.320 0.000 0.000 0.218 18 A C 2.275 179.957 177.584 0.163 0.000 1.181 18 A CA 1.706 53.787 52.037 0.073 0.000 0.627 18 A CB -1.062 17.891 19.000 -0.079 0.000 0.818 18 A HN 0.540 nan 8.150 nan 0.000 0.445 19 A N -0.653 122.239 122.820 0.120 0.000 2.225 19 A HA 0.250 4.570 4.320 0.000 0.000 0.215 19 A C 2.107 179.911 177.584 0.367 0.000 1.164 19 A CA 1.616 53.772 52.037 0.198 0.000 0.710 19 A CB -0.640 18.458 19.000 0.162 0.000 0.780 19 A HN 1.023 nan 8.150 nan 0.000 0.473 20 A N -2.108 120.856 122.820 0.240 0.000 2.132 20 A HA 0.245 4.565 4.320 0.000 0.000 0.213 20 A C 1.687 179.245 177.584 -0.043 0.000 1.154 20 A CA 0.581 52.648 52.037 0.050 0.000 0.753 20 A CB -0.396 18.424 19.000 -0.301 0.000 0.826 20 A HN 0.538 nan 8.150 nan 0.000 0.469 21 Y N -0.602 119.746 120.300 0.079 0.000 2.490 21 Y HA 0.055 4.605 4.550 0.000 0.000 0.285 21 Y C 1.143 177.078 175.900 0.057 0.000 1.117 21 Y CA -0.619 57.518 58.100 0.061 0.000 1.262 21 Y CB -0.422 38.075 38.460 0.062 0.000 1.043 21 Y HN 0.202 nan 8.280 nan 0.000 0.553 22 c N 1.615 120.338 118.600 0.205 0.000 2.651 22 c HA 0.168 4.739 4.570 0.000 0.000 0.410 22 c C 2.286 176.431 174.090 0.092 0.000 1.372 22 c CA -0.084 56.320 56.329 0.126 0.000 1.707 22 c CB -0.077 42.488 42.510 0.092 0.000 2.501 22 c HN 0.785 nan 8.230 nan 0.000 0.598 23 G N 2.620 111.461 108.800 0.068 0.000 2.469 23 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 23 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 23 G C 1.669 176.568 174.900 -0.001 0.000 1.150 23 G CA 0.873 45.994 45.100 0.035 0.000 0.763 23 G HN 0.827 nan 8.290 nan 0.000 0.561 24 K N 0.384 120.784 120.400 -0.000 0.000 2.152 24 K HA -0.111 4.209 4.320 0.000 0.000 0.206 24 K C 1.792 178.351 176.600 -0.067 0.000 1.048 24 K CA 1.216 57.484 56.287 -0.031 0.000 0.933 24 K CB -0.100 32.396 32.500 -0.008 0.000 0.721 24 K HN 0.199 nan 8.250 nan 0.000 0.447 25 N N 1.068 119.774 118.700 0.010 0.000 2.515 25 N HA -0.063 4.677 4.740 0.000 0.000 0.185 25 N C 0.025 175.473 175.510 -0.104 0.000 1.109 25 N CA 0.763 53.842 53.050 0.049 0.000 0.903 25 N CB -0.033 38.605 38.487 0.251 0.000 0.969 25 N HN 0.393 nan 8.380 nan 0.000 0.450 26 N N -0.379 118.241 118.700 -0.133 0.000 2.230 26 N HA 0.014 4.754 4.740 0.000 0.000 0.202 26 N C 0.037 175.398 175.510 -0.247 0.000 1.119 26 N CA 0.053 52.978 53.050 -0.209 0.000 0.851 26 N CB 0.615 39.006 38.487 -0.160 0.000 0.990 26 N HN -0.003 nan 8.380 nan 0.000 0.497 27 D N 0.258 120.490 120.400 -0.279 0.000 2.563 27 D HA 0.193 4.833 4.640 0.000 0.000 0.256 27 D C -0.487 175.646 176.300 -0.278 0.000 1.400 27 D CA -0.244 53.617 54.000 -0.230 0.000 0.800 27 D CB 0.170 40.888 40.800 -0.137 0.000 1.145 27 D HN 0.138 nan 8.370 nan 0.000 0.501 28 A N 1.534 124.066 122.820 -0.480 0.000 2.354 28 A HA 0.600 4.920 4.320 0.000 0.000 0.269 28 A C -2.242 175.113 177.584 -0.382 0.000 1.109 28 A CA -0.892 50.859 52.037 -0.478 0.000 0.800 28 A CB 0.179 18.701 19.000 -0.797 0.000 1.045 28 A HN 0.110 nan 8.150 nan 0.000 0.489 29 P HA 0.300 nan 4.420 nan 0.000 0.272 29 P C -0.234 177.055 177.300 -0.019 0.000 1.223 29 P CA -0.083 62.969 63.100 -0.080 0.000 0.784 29 P CB 0.678 32.359 31.700 -0.033 0.000 0.923 30 A N 1.701 124.546 122.820 0.042 0.000 2.515 30 A HA 0.428 4.748 4.320 0.000 0.000 0.263 30 A C 1.390 179.043 177.584 0.114 0.000 1.096 30 A CA 0.884 52.990 52.037 0.115 0.000 0.769 30 A CB -1.549 17.530 19.000 0.132 0.000 1.040 30 A HN 0.872 nan 8.150 nan 0.000 0.505 31 G N 2.117 111.008 108.800 0.152 0.000 2.336 31 G HA2 -0.150 3.810 3.960 0.000 0.000 0.194 31 G HA3 -0.150 3.810 3.960 0.000 0.000 0.194 31 G C 0.514 175.478 174.900 0.107 0.000 0.999 31 G CA 0.137 45.305 45.100 0.113 0.000 0.669 31 G HN 0.985 nan 8.290 nan 0.000 0.482 32 T N 2.063 116.709 114.554 0.152 0.000 2.860 32 T HA 0.336 4.686 4.350 0.000 0.000 0.299 32 T C 0.491 175.263 174.700 0.119 0.000 1.045 32 T CA 0.002 62.188 62.100 0.143 0.000 1.071 32 T CB 0.476 69.436 68.868 0.153 0.000 0.985 32 T HN 0.333 nan 8.240 nan 0.000 0.537 33 N N 1.609 120.334 118.700 0.042 0.000 2.470 33 N HA 0.171 4.911 4.740 0.000 0.000 0.268 33 N C -0.276 175.175 175.510 -0.099 0.000 1.136 33 N CA -0.211 52.807 53.050 -0.054 0.000 0.961 33 N CB 0.706 39.166 38.487 -0.045 0.000 1.067 33 N HN 0.457 nan 8.380 nan 0.000 0.468 34 I N 2.300 122.665 120.570 -0.342 0.000 2.452 34 I HA 0.043 4.213 4.170 0.000 0.000 0.287 34 I C 0.828 176.785 176.117 -0.268 0.000 1.079 34 I CA 0.111 61.098 61.300 -0.521 0.000 1.387 34 I CB 0.304 37.788 38.000 -0.861 0.000 1.404 34 I HN 0.510 nan 8.210 nan 0.000 0.522 35 T N 2.395 116.859 114.554 -0.151 0.000 2.883 35 T HA 0.696 5.046 4.350 0.000 0.000 0.296 35 T C -0.801 173.851 174.700 -0.080 0.000 1.117 35 T CA -0.763 61.270 62.100 -0.111 0.000 1.006 35 T CB 1.804 70.634 68.868 -0.063 0.000 1.191 35 T HN 0.569 nan 8.240 nan 0.000 0.508 36 c N 1.726 120.281 118.600 -0.075 0.000 2.698 36 c HA 0.843 5.413 4.570 0.000 0.000 0.309 36 c C 0.880 174.950 174.090 -0.034 0.000 1.186 36 c CA -0.783 55.519 56.329 -0.044 0.000 1.474 36 c CB 1.254 43.731 42.510 -0.054 0.000 2.020 36 c HN 1.243 nan 8.230 nan 0.000 0.474 37 T N -0.912 113.633 114.554 -0.015 0.000 2.828 37 T HA 0.497 4.847 4.350 0.000 0.000 0.290 37 T C 1.085 175.776 174.700 -0.016 0.000 1.019 37 T CA 0.876 62.968 62.100 -0.012 0.000 1.031 37 T CB 0.723 69.591 68.868 -0.000 0.000 1.001 37 T HN 2.448 nan 8.240 nan 0.000 0.531 38 G N 1.894 110.687 108.800 -0.013 0.000 2.323 38 G HA2 -0.351 3.609 3.960 0.000 0.000 0.292 38 G HA3 -0.351 3.609 3.960 0.000 0.000 0.292 38 G C 0.415 175.302 174.900 -0.021 0.000 1.040 38 G CA 0.755 45.849 45.100 -0.011 0.000 0.942 38 G HN 1.667 nan 8.290 nan 0.000 0.506 39 N N -2.180 116.499 118.700 -0.034 0.000 2.710 39 N HA -0.207 4.533 4.740 0.000 0.000 0.249 39 N C 1.632 177.100 175.510 -0.070 0.000 1.059 39 N CA 2.046 55.066 53.050 -0.050 0.000 0.720 39 N CB -1.053 37.411 38.487 -0.037 0.000 0.983 39 N HN 1.514 nan 8.380 nan 0.000 0.544 40 A N -0.700 122.077 122.820 -0.071 0.000 2.014 40 A HA 0.062 4.383 4.320 0.000 0.000 0.218 40 A C 1.411 178.917 177.584 -0.131 0.000 1.163 40 A CA 1.303 53.287 52.037 -0.087 0.000 0.652 40 A CB -0.171 18.797 19.000 -0.053 0.000 0.808 40 A HN 1.186 nan 8.150 nan 0.000 0.449 41 c N -4.772 113.739 118.600 -0.148 0.000 3.319 41 c HA 0.503 5.073 4.570 0.000 0.000 0.200 41 c C -1.866 172.093 174.090 -0.219 0.000 1.332 41 c CA -1.450 54.751 56.329 -0.213 0.000 1.170 41 c CB 0.049 42.413 42.510 -0.242 0.000 1.855 41 c HN 0.195 nan 8.230 nan 0.000 0.593 42 P HA -0.150 nan 4.420 nan 0.000 0.216 42 P C 1.681 178.868 177.300 -0.188 0.000 1.153 42 P CA 2.008 65.013 63.100 -0.159 0.000 0.858 42 P CB 0.255 31.880 31.700 -0.126 0.000 0.789 43 E N -0.463 119.600 120.200 -0.229 0.000 2.106 43 E HA -0.079 4.271 4.350 0.000 0.000 0.192 43 E C 2.171 178.594 176.600 -0.295 0.000 0.984 43 E CA 0.810 57.062 56.400 -0.248 0.000 0.806 43 E CB -1.101 28.426 29.700 -0.288 0.000 0.750 43 E HN 0.131 nan 8.360 nan 0.000 0.458 44 V N 1.971 121.647 119.914 -0.395 0.000 2.343 44 V HA -0.233 3.887 4.120 0.000 0.000 0.247 44 V C 2.248 178.149 176.094 -0.322 0.000 1.051 44 V CA 1.785 63.783 62.300 -0.503 0.000 1.036 44 V CB -0.438 30.956 31.823 -0.715 0.000 0.654 44 V HN 0.238 nan 8.190 nan 0.000 0.451 45 E N -0.296 119.749 120.200 -0.257 0.000 2.051 45 E HA -0.224 4.126 4.350 0.000 0.000 0.192 45 E C 2.359 178.868 176.600 -0.152 0.000 0.991 45 E CA 0.949 57.237 56.400 -0.187 0.000 0.799 45 E CB -0.193 29.415 29.700 -0.152 0.000 0.748 45 E HN 0.354 nan 8.360 nan 0.000 0.449 46 K N 1.040 121.348 120.400 -0.153 0.000 2.032 46 K HA -0.084 4.237 4.320 0.000 0.000 0.209 46 K C 0.790 177.320 176.600 -0.116 0.000 1.048 46 K CA 0.742 56.955 56.287 -0.123 0.000 0.927 46 K CB -0.252 32.174 32.500 -0.124 0.000 0.712 46 K HN 0.031 nan 8.250 nan 0.000 0.441 47 A N 3.005 125.745 122.820 -0.135 0.000 2.425 47 A HA 0.008 4.328 4.320 0.000 0.000 0.249 47 A C -0.251 177.278 177.584 -0.092 0.000 1.084 47 A CA -0.255 51.719 52.037 -0.106 0.000 0.781 47 A CB 0.104 19.042 19.000 -0.103 0.000 1.019 47 A HN 0.434 nan 8.150 nan 0.000 0.490 48 D N 1.666 122.024 120.400 -0.069 0.000 2.338 48 D HA 0.372 5.012 4.640 0.000 0.000 0.255 48 D C -0.235 176.024 176.300 -0.069 0.000 1.237 48 D CA 0.326 54.286 54.000 -0.066 0.000 0.883 48 D CB 0.934 41.709 40.800 -0.042 0.000 1.087 48 D HN 0.509 nan 8.370 nan 0.000 0.485 49 A N 3.540 126.295 122.820 -0.108 0.000 2.304 49 A HA 0.574 4.894 4.320 0.000 0.000 0.314 49 A C 0.320 177.793 177.584 -0.186 0.000 1.187 49 A CA -0.711 51.261 52.037 -0.108 0.000 0.810 49 A CB 1.150 20.102 19.000 -0.079 0.000 1.183 49 A HN 0.662 nan 8.150 nan 0.000 0.487 50 T N -0.675 113.805 114.554 -0.124 0.000 2.952 50 T HA 0.762 5.112 4.350 0.000 0.000 0.286 50 T C -0.390 174.234 174.700 -0.125 0.000 1.024 50 T CA -0.517 61.516 62.100 -0.111 0.000 1.029 50 T CB 0.704 69.576 68.868 0.006 0.000 1.094 50 T HN 0.230 nan 8.240 nan 0.000 0.515 51 F N 0.665 120.599 119.950 -0.026 0.000 2.385 51 F HA 0.452 4.979 4.527 0.000 0.000 0.336 51 F C 1.211 177.061 175.800 0.084 0.000 1.100 51 F CA -0.991 57.010 58.000 0.002 0.000 1.116 51 F CB 0.982 39.953 39.000 -0.049 0.000 1.166 51 F HN 0.406 nan 8.300 nan 0.000 0.511 52 L N 1.977 123.408 121.223 0.347 0.000 2.298 52 L HA 0.097 4.437 4.340 0.000 0.000 0.209 52 L C -0.853 176.238 176.870 0.369 0.000 1.084 52 L CA 0.304 55.318 54.840 0.290 0.000 0.816 52 L CB 0.173 42.378 42.059 0.244 0.000 0.967 52 L HN 0.549 nan 8.230 nan 0.000 0.460 53 Y N -0.459 119.995 120.300 0.257 0.000 2.282 53 Y HA 0.349 4.899 4.550 0.000 0.000 0.317 53 Y C -1.039 175.066 175.900 0.341 0.000 1.236 53 Y CA -1.154 57.085 58.100 0.231 0.000 1.134 53 Y CB 1.331 39.905 38.460 0.190 0.000 1.267 53 Y HN -0.265 nan 8.280 nan 0.000 0.410 54 S N 7.014 122.515 115.700 -0.332 0.000 2.451 54 S HA 0.858 5.328 4.470 0.000 0.000 0.301 54 S C -1.179 173.125 174.600 -0.495 0.000 1.116 54 S CA -0.366 57.610 58.200 -0.373 0.000 1.093 54 S CB 0.063 62.896 63.200 -0.611 0.000 1.017 54 S HN 0.527 nan 8.310 nan 0.000 0.482 55 F N 1.363 121.039 119.950 -0.457 0.000 2.599 55 F HA 0.786 5.313 4.527 0.000 0.000 0.311 55 F C -0.523 175.198 175.800 -0.132 0.000 1.076 55 F CA -0.969 56.824 58.000 -0.346 0.000 0.937 55 F CB 1.336 40.152 39.000 -0.306 0.000 1.282 55 F HN 0.388 nan 8.300 nan 0.000 0.460 56 E N 0.740 120.975 120.200 0.059 0.000 2.293 56 E HA 0.175 4.525 4.350 0.000 0.000 0.270 56 E C -1.196 175.476 176.600 0.119 0.000 0.879 56 E CA -0.754 55.666 56.400 0.032 0.000 0.756 56 E CB 1.543 31.238 29.700 -0.010 0.000 1.208 56 E HN 0.848 nan 8.360 nan 0.000 0.428 57 D N 1.657 122.124 120.400 0.112 0.000 2.704 57 D HA -0.152 4.488 4.640 0.000 0.000 0.232 57 D C -1.031 175.350 176.300 0.136 0.000 1.183 57 D CA 0.710 54.778 54.000 0.113 0.000 0.647 57 D CB -0.396 40.451 40.800 0.078 0.000 1.013 57 D HN 0.200 nan 8.370 nan 0.000 0.415 58 S N -0.968 114.852 115.700 0.200 0.000 2.610 58 S HA 0.608 5.078 4.470 0.000 0.000 0.273 58 S C 1.209 175.872 174.600 0.105 0.000 1.274 58 S CA 0.009 58.303 58.200 0.158 0.000 1.023 58 S CB 1.704 65.013 63.200 0.181 0.000 0.962 58 S HN 0.705 nan 8.310 nan 0.000 0.523 59 G N 1.856 110.686 108.800 0.050 0.000 2.660 59 G HA2 -0.259 3.701 3.960 0.000 0.000 0.321 59 G HA3 -0.259 3.701 3.960 0.000 0.000 0.321 59 G C -0.224 174.698 174.900 0.037 0.000 1.246 59 G CA 0.323 45.435 45.100 0.021 0.000 1.000 59 G HN 0.885 nan 8.290 nan 0.000 0.550 60 V N 1.324 121.263 119.914 0.042 0.000 2.581 60 V HA 0.633 4.753 4.120 0.000 0.000 0.303 60 V C 1.369 177.509 176.094 0.077 0.000 1.041 60 V CA 1.032 63.362 62.300 0.050 0.000 0.907 60 V CB 0.830 32.675 31.823 0.037 0.000 0.994 60 V HN 2.688 nan 8.190 nan 0.000 0.442 61 G N 3.258 112.104 108.800 0.078 0.000 2.198 61 G HA2 -0.224 3.737 3.960 0.000 0.000 0.260 61 G HA3 -0.224 3.737 3.960 0.000 0.000 0.260 61 G C 0.097 175.056 174.900 0.097 0.000 1.025 61 G CA 0.393 45.550 45.100 0.094 0.000 0.769 61 G HN 1.003 nan 8.290 nan 0.000 0.507 62 D N -2.181 118.276 120.400 0.096 0.000 2.990 62 D HA -0.145 4.495 4.640 0.000 0.000 0.245 62 D C 0.738 177.120 176.300 0.137 0.000 1.120 62 D CA 1.145 55.208 54.000 0.104 0.000 0.838 62 D CB -1.244 39.606 40.800 0.083 0.000 1.000 62 D HN 0.898 nan 8.370 nan 0.000 0.420 63 V N 1.219 121.249 119.914 0.193 0.000 2.479 63 V HA 0.366 4.486 4.120 0.000 0.000 0.281 63 V C 1.076 177.402 176.094 0.388 0.000 1.031 63 V CA 0.400 62.893 62.300 0.321 0.000 1.038 63 V CB 1.419 33.465 31.823 0.372 0.000 0.981 63 V HN 0.337 nan 8.190 nan 0.000 0.478 64 T N 3.394 118.096 114.554 0.247 0.000 2.893 64 T HA 0.858 5.208 4.350 0.000 0.000 0.293 64 T C 0.351 174.795 174.700 -0.426 0.000 1.027 64 T CA 0.130 62.180 62.100 -0.084 0.000 0.988 64 T CB 2.005 70.829 68.868 -0.073 0.000 1.043 64 T HN 1.172 nan 8.240 nan 0.000 0.461 65 G N 1.551 109.723 108.800 -1.048 0.000 2.491 65 G HA2 0.477 4.437 3.960 0.000 0.000 0.183 65 G HA3 0.477 4.437 3.960 0.000 0.000 0.183 65 G C -2.093 172.167 174.900 -1.067 0.000 1.221 65 G CA -0.265 44.238 45.100 -0.995 0.000 0.996 65 G HN 1.127 nan 8.290 nan 0.000 0.474 66 F N -2.155 117.408 119.950 -0.644 0.000 2.807 66 F HA 0.816 5.343 4.527 0.000 0.000 0.316 66 F C -1.901 173.983 175.800 0.140 0.000 1.162 66 F CA -1.344 56.594 58.000 -0.104 0.000 0.910 66 F CB 1.490 40.619 39.000 0.215 0.000 1.314 66 F HN 0.745 nan 8.300 nan 0.000 0.454 67 L N 2.445 124.022 121.223 0.589 0.000 2.319 67 L HA 0.930 5.270 4.340 0.000 0.000 0.281 67 L C -0.731 176.426 176.870 0.479 0.000 1.005 67 L CA -0.735 54.364 54.840 0.432 0.000 0.828 67 L CB 0.854 43.159 42.059 0.409 0.000 1.227 67 L HN 1.101 nan 8.230 nan 0.000 0.415 68 A N 4.431 127.470 122.820 0.364 0.000 2.384 68 A HA 0.815 5.135 4.320 0.000 0.000 0.312 68 A C -1.738 175.923 177.584 0.129 0.000 1.113 68 A CA -0.603 51.565 52.037 0.218 0.000 0.779 68 A CB 1.527 20.650 19.000 0.205 0.000 1.307 68 A HN 0.649 nan 8.150 nan 0.000 0.436 69 L N 1.258 122.530 121.223 0.082 0.000 2.305 69 L HA 0.629 4.969 4.340 0.000 0.000 0.284 69 L C -1.191 175.713 176.870 0.056 0.000 1.013 69 L CA -0.076 54.810 54.840 0.077 0.000 0.819 69 L CB 1.565 43.657 42.059 0.054 0.000 1.227 69 L HN 0.667 nan 8.230 nan 0.000 0.417 70 D N 3.249 123.674 120.400 0.041 0.000 2.446 70 D HA 0.261 4.902 4.640 0.000 0.000 0.251 70 D C 0.116 176.327 176.300 -0.148 0.000 1.137 70 D CA -0.202 53.790 54.000 -0.014 0.000 0.890 70 D CB 0.740 41.570 40.800 0.049 0.000 1.071 70 D HN 0.496 nan 8.370 nan 0.000 0.528 71 N N 1.578 120.244 118.700 -0.056 0.000 2.354 71 N HA -0.081 4.659 4.740 0.000 0.000 0.179 71 N C 1.263 176.712 175.510 -0.102 0.000 1.021 71 N CA 0.761 53.790 53.050 -0.036 0.000 0.887 71 N CB 0.275 38.804 38.487 0.069 0.000 0.974 71 N HN 0.413 nan 8.380 nan 0.000 0.437 72 T N 1.559 116.057 114.554 -0.093 0.000 2.701 72 T HA -0.022 4.328 4.350 0.000 0.000 0.263 72 T C 1.318 175.944 174.700 -0.125 0.000 1.040 72 T CA 1.034 63.081 62.100 -0.089 0.000 1.147 72 T CB -0.066 68.755 68.868 -0.079 0.000 0.865 72 T HN 0.237 nan 8.240 nan 0.000 0.426 73 N N 0.675 119.283 118.700 -0.153 0.000 2.353 73 N HA 0.129 4.869 4.740 0.000 0.000 0.185 73 N C -0.187 175.160 175.510 -0.271 0.000 1.098 73 N CA 0.119 53.072 53.050 -0.161 0.000 0.872 73 N CB 0.079 38.502 38.487 -0.108 0.000 0.970 73 N HN 0.415 nan 8.380 nan 0.000 0.467 74 K N 0.243 120.317 120.400 -0.543 0.000 3.372 74 K HA -0.140 4.180 4.320 0.000 0.000 0.272 74 K C -1.113 175.011 176.600 -0.793 0.000 1.037 74 K CA 0.402 56.001 56.287 -1.148 0.000 0.777 74 K CB -1.791 30.348 32.500 -0.602 0.000 1.347 74 K HN 0.218 nan 8.250 nan 0.000 0.460 75 L N -0.170 120.711 121.223 -0.570 0.000 2.371 75 L HA 0.670 5.010 4.340 0.000 0.000 0.262 75 L C -0.053 176.844 176.870 0.045 0.000 1.006 75 L CA -1.231 53.529 54.840 -0.133 0.000 0.818 75 L CB 1.853 43.884 42.059 -0.046 0.000 1.354 75 L HN 0.013 nan 8.230 nan 0.000 0.415 76 I N 2.241 122.874 120.570 0.105 0.000 2.464 76 I HA 0.311 4.481 4.170 0.000 0.000 0.277 76 I C -0.739 175.422 176.117 0.074 0.000 1.040 76 I CA -0.384 60.993 61.300 0.128 0.000 1.153 76 I CB 1.672 39.764 38.000 0.153 0.000 1.274 76 I HN 0.209 nan 8.210 nan 0.000 0.469 77 V N 6.713 126.629 119.914 0.003 0.000 2.394 77 V HA 0.391 4.511 4.120 0.000 0.000 0.282 77 V C -0.305 175.785 176.094 -0.006 0.000 1.031 77 V CA -0.704 61.537 62.300 -0.098 0.000 0.881 77 V CB 1.815 33.344 31.823 -0.490 0.000 0.982 77 V HN 0.395 nan 8.190 nan 0.000 0.451 78 L N 4.864 126.094 121.223 0.013 0.000 2.319 78 L HA 0.768 5.108 4.340 0.000 0.000 0.281 78 L C -0.182 176.498 176.870 -0.316 0.000 1.005 78 L CA 0.388 55.149 54.840 -0.132 0.000 0.828 78 L CB 1.672 43.599 42.059 -0.219 0.000 1.227 78 L HN 0.671 nan 8.230 nan 0.000 0.415 79 S N 4.933 120.262 115.700 -0.618 0.000 2.561 79 S HA 0.733 5.203 4.470 0.000 0.000 0.303 79 S C -1.056 173.046 174.600 -0.829 0.000 1.110 79 S CA -0.443 57.369 58.200 -0.646 0.000 1.034 79 S CB 0.439 63.177 63.200 -0.769 0.000 1.010 79 S HN 0.383 nan 8.310 nan 0.000 0.482 80 F N 3.205 123.030 119.950 -0.209 0.000 2.422 80 F HA 0.555 5.082 4.527 0.000 0.000 0.333 80 F C 0.939 176.574 175.800 -0.275 0.000 1.095 80 F CA -0.939 56.949 58.000 -0.186 0.000 1.038 80 F CB 1.003 39.955 39.000 -0.080 0.000 1.156 80 F HN 0.455 nan 8.300 nan 0.000 0.483 81 R N 1.219 121.624 120.500 -0.158 0.000 2.582 81 R HA 0.456 4.796 4.340 0.000 0.000 0.271 81 R C 0.393 176.475 176.300 -0.363 0.000 1.078 81 R CA -0.052 55.775 56.100 -0.456 0.000 1.127 81 R CB 0.757 30.829 30.300 -0.380 0.000 1.038 81 R HN 0.903 nan 8.270 nan 0.000 0.500 82 G N 0.869 109.303 108.800 -0.609 0.000 2.531 82 G HA2 0.098 4.058 3.960 0.000 0.000 0.253 82 G HA3 0.098 4.058 3.960 0.000 0.000 0.253 82 G C -0.811 174.060 174.900 -0.048 0.000 1.439 82 G CA -0.603 44.424 45.100 -0.122 0.000 1.056 82 G HN 0.605 nan 8.290 nan 0.000 0.555 83 S N -0.452 115.179 115.700 -0.114 0.000 2.549 83 S HA 0.363 4.833 4.470 0.000 0.000 0.279 83 S C 0.823 175.407 174.600 -0.028 0.000 1.321 83 S CA -0.224 57.744 58.200 -0.386 0.000 1.054 83 S CB 1.804 64.199 63.200 -1.341 0.000 0.899 83 S HN 0.576 nan 8.310 nan 0.000 0.497 84 R N 0.790 121.279 120.500 -0.017 0.000 3.709 84 R HA 0.069 4.409 4.340 0.000 0.000 0.111 84 R C 0.615 177.059 176.300 0.241 0.000 0.726 84 R CA 0.478 56.702 56.100 0.207 0.000 1.576 84 R CB -0.454 29.975 30.300 0.214 0.000 1.644 84 R HN 0.713 nan 8.270 nan 0.000 0.456 85 S N 0.194 115.987 115.700 0.157 0.000 2.624 85 S HA 0.173 4.643 4.470 0.000 0.000 0.263 85 S C 1.621 176.395 174.600 0.290 0.000 1.287 85 S CA -0.476 57.840 58.200 0.193 0.000 0.990 85 S CB 0.907 64.181 63.200 0.124 0.000 0.950 85 S HN 0.154 nan 8.310 nan 0.000 0.561 86 I N 1.418 122.139 120.570 0.253 0.000 2.118 86 I HA -0.207 3.963 4.170 0.000 0.000 0.241 86 I C 2.657 178.913 176.117 0.232 0.000 1.070 86 I CA 1.914 63.363 61.300 0.249 0.000 1.327 86 I CB -0.575 37.520 38.000 0.159 0.000 1.034 86 I HN 0.778 nan 8.210 nan 0.000 0.405 87 E N 0.408 120.705 120.200 0.162 0.000 2.058 87 E HA -0.235 4.115 4.350 0.000 0.000 0.194 87 E C 1.893 178.569 176.600 0.126 0.000 0.997 87 E CA 1.833 58.312 56.400 0.131 0.000 0.801 87 E CB -0.341 29.419 29.700 0.101 0.000 0.746 87 E HN 0.534 nan 8.360 nan 0.000 0.450 88 N N -0.492 118.258 118.700 0.083 0.000 2.018 88 N HA -0.206 4.535 4.740 0.000 0.000 0.196 88 N C 1.636 177.137 175.510 -0.015 0.000 1.043 88 N CA 1.350 54.388 53.050 -0.020 0.000 0.856 88 N CB -0.338 38.057 38.487 -0.154 0.000 1.042 88 N HN 0.219 nan 8.380 nan 0.000 0.423 89 W N 1.402 122.782 121.300 0.133 0.000 2.325 89 W HA -0.094 4.566 4.660 0.000 0.000 0.299 89 W C 2.100 178.700 176.519 0.134 0.000 1.215 89 W CA 0.370 57.794 57.345 0.130 0.000 1.244 89 W CB -0.161 29.363 29.460 0.107 0.000 1.140 89 W HN 0.125 nan 8.180 nan 0.000 0.523 90 I N -0.502 120.278 120.570 0.350 0.000 2.406 90 I HA -0.093 4.078 4.170 0.000 0.000 0.249 90 I C 2.575 178.807 176.117 0.193 0.000 1.122 90 I CA 1.284 62.726 61.300 0.236 0.000 1.431 90 I CB -0.765 37.346 38.000 0.184 0.000 1.087 90 I HN 0.012 nan 8.210 nan 0.000 0.424 91 G N 0.378 109.290 108.800 0.186 0.000 2.470 91 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 91 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 91 G C 1.229 176.302 174.900 0.289 0.000 1.121 91 G CA 0.716 45.928 45.100 0.187 0.000 0.766 91 G HN 0.470 nan 8.290 nan 0.000 0.553 92 N N -0.184 118.718 118.700 0.337 0.000 2.354 92 N HA 0.068 4.808 4.740 0.000 0.000 0.179 92 N C 1.639 177.418 175.510 0.448 0.000 1.021 92 N CA -0.124 53.184 53.050 0.431 0.000 0.887 92 N CB 0.032 38.736 38.487 0.363 0.000 0.974 92 N HN 0.093 nan 8.380 nan 0.000 0.437 93 L N 1.035 122.459 121.223 0.335 0.000 2.478 93 L HA 0.026 4.366 4.340 0.000 0.000 0.223 93 L C 0.659 177.527 176.870 -0.003 0.000 1.140 93 L CA 0.784 55.806 54.840 0.304 0.000 0.842 93 L CB -0.850 41.346 42.059 0.229 0.000 0.953 93 L HN 0.228 nan 8.230 nan 0.000 0.452 94 N N 0.334 118.960 118.700 -0.122 0.000 2.895 94 N HA -0.050 4.690 4.740 0.000 0.000 0.277 94 N C 0.545 175.683 175.510 -0.620 0.000 1.185 94 N CA -0.303 52.531 53.050 -0.360 0.000 1.106 94 N CB 0.086 38.426 38.487 -0.245 0.000 1.422 94 N HN 0.120 nan 8.380 nan 0.000 0.521 95 F N 0.653 120.418 119.950 -0.308 0.000 2.660 95 F HA 0.303 4.831 4.527 0.000 0.000 0.297 95 F C 0.195 175.996 175.800 0.003 0.000 1.132 95 F CA -1.388 56.476 58.000 -0.226 0.000 1.372 95 F CB -0.505 38.578 39.000 0.139 0.000 1.003 95 F HN 0.055 nan 8.300 nan 0.000 0.524 96 D N 1.682 122.036 120.400 -0.076 0.000 2.345 96 D HA 0.123 4.763 4.640 0.000 0.000 0.247 96 D C -0.198 176.113 176.300 0.018 0.000 1.108 96 D CA -0.312 53.700 54.000 0.020 0.000 0.894 96 D CB 2.056 42.798 40.800 -0.097 0.000 1.203 96 D HN 0.279 nan 8.370 nan 0.000 0.430 97 L N 1.880 123.118 121.223 0.025 0.000 2.385 97 L HA 0.126 4.466 4.340 0.000 0.000 0.281 97 L C 0.933 177.762 176.870 -0.069 0.000 1.106 97 L CA -0.241 54.563 54.840 -0.061 0.000 0.856 97 L CB 0.343 42.321 42.059 -0.135 0.000 1.186 97 L HN 0.125 nan 8.230 nan 0.000 0.453 98 K N 3.829 124.186 120.400 -0.072 0.000 2.098 98 K HA 0.246 4.566 4.320 0.000 0.000 0.258 98 K C -0.034 176.510 176.600 -0.094 0.000 0.973 98 K CA -0.556 55.686 56.287 -0.075 0.000 0.898 98 K CB 1.630 34.090 32.500 -0.066 0.000 1.057 98 K HN 0.572 nan 8.250 nan 0.000 0.447 99 E N 1.971 122.118 120.200 -0.089 0.000 2.354 99 E HA 0.224 4.574 4.350 0.000 0.000 0.269 99 E C -0.121 176.404 176.600 -0.125 0.000 1.036 99 E CA -0.325 56.011 56.400 -0.108 0.000 0.876 99 E CB 0.295 29.942 29.700 -0.089 0.000 1.009 99 E HN 0.498 nan 8.360 nan 0.000 0.416 100 I N 0.172 120.636 120.570 -0.176 0.000 2.933 100 I HA 0.267 4.437 4.170 0.000 0.000 0.306 100 I C -0.050 175.938 176.117 -0.216 0.000 1.516 100 I CA -0.840 60.343 61.300 -0.195 0.000 0.819 100 I CB 0.453 38.286 38.000 -0.279 0.000 2.085 100 I HN 0.249 nan 8.210 nan 0.000 0.621 101 N N 2.678 121.285 118.700 -0.155 0.000 2.244 101 N HA -0.173 4.567 4.740 0.000 0.000 0.183 101 N C 1.364 176.789 175.510 -0.142 0.000 1.016 101 N CA 1.759 54.720 53.050 -0.149 0.000 0.866 101 N CB -0.029 38.394 38.487 -0.107 0.000 0.980 101 N HN 0.695 nan 8.380 nan 0.000 0.430 102 D N 0.873 121.209 120.400 -0.106 0.000 2.190 102 D HA -0.167 4.473 4.640 0.000 0.000 0.200 102 D C 1.855 178.107 176.300 -0.081 0.000 0.992 102 D CA 0.851 54.809 54.000 -0.070 0.000 0.854 102 D CB -0.354 40.424 40.800 -0.036 0.000 0.936 102 D HN 0.348 nan 8.370 nan 0.000 0.462 103 I N 0.362 120.850 120.570 -0.136 0.000 2.385 103 I HA -0.013 4.157 4.170 0.000 0.000 0.244 103 I C 0.873 176.761 176.117 -0.381 0.000 1.089 103 I CA 0.556 61.760 61.300 -0.161 0.000 1.410 103 I CB 0.184 38.092 38.000 -0.154 0.000 1.117 103 I HN 0.183 nan 8.210 nan 0.000 0.429 104 C N -1.288 117.736 119.300 -0.460 0.000 2.811 104 C HA 0.498 4.958 4.460 0.000 0.000 0.352 104 C C 0.183 174.962 174.990 -0.352 0.000 1.098 104 C CA -1.295 57.342 59.018 -0.636 0.000 1.295 104 C CB 0.562 27.525 27.740 -1.296 0.000 1.758 104 C HN 0.237 nan 8.230 nan 0.000 0.488 105 S N 1.601 117.147 115.700 -0.257 0.000 2.546 105 S HA 0.426 4.896 4.470 0.000 0.000 0.290 105 S C 1.537 176.064 174.600 -0.122 0.000 1.262 105 S CA 1.936 60.045 58.200 -0.152 0.000 1.083 105 S CB -0.449 62.692 63.200 -0.098 0.000 0.859 105 S HN 2.812 nan 8.310 nan 0.000 0.495 106 G N 3.387 112.124 108.800 -0.105 0.000 2.199 106 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 106 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 106 G C 0.380 175.233 174.900 -0.079 0.000 0.982 106 G CA 0.057 45.112 45.100 -0.075 0.000 0.632 106 G HN 0.931 nan 8.290 nan 0.000 0.529 107 C N 0.012 119.239 119.300 -0.122 0.000 2.443 107 C HA 0.892 5.352 4.460 0.000 0.000 0.369 107 C C 0.748 175.627 174.990 -0.186 0.000 1.241 107 C CA -0.574 58.372 59.018 -0.119 0.000 2.413 107 C CB 1.164 28.798 27.740 -0.176 0.000 2.451 107 C HN 0.617 nan 8.230 nan 0.000 0.595 108 R N -0.273 120.133 120.500 -0.156 0.000 2.673 108 R HA 0.640 4.980 4.340 0.000 0.000 0.281 108 R C -0.416 175.796 176.300 -0.146 0.000 0.991 108 R CA 0.112 56.116 56.100 -0.160 0.000 0.896 108 R CB 1.996 32.227 30.300 -0.116 0.000 1.201 108 R HN 1.058 nan 8.270 nan 0.000 0.457 109 G N 0.315 109.038 108.800 -0.128 0.000 2.619 109 G HA2 0.187 4.147 3.960 0.000 0.000 0.296 109 G HA3 0.187 4.147 3.960 0.000 0.000 0.296 109 G C -1.406 173.549 174.900 0.090 0.000 1.334 109 G CA -0.493 44.622 45.100 0.026 0.000 0.934 109 G HN 0.625 nan 8.290 nan 0.000 0.476 110 H N 0.859 119.992 119.070 0.105 0.000 3.192 110 H HA -0.073 4.483 4.556 0.000 0.000 0.295 110 H C 0.914 176.215 175.328 -0.046 0.000 0.943 110 H CA 0.694 56.763 56.048 0.035 0.000 1.416 110 H CB 1.008 30.569 29.762 -0.335 0.000 1.434 110 H HN 0.608 nan 8.280 nan 0.000 0.565 111 D N 3.729 124.005 120.400 -0.207 0.000 2.123 111 D HA -0.114 4.526 4.640 0.000 0.000 0.196 111 D C 2.161 178.382 176.300 -0.132 0.000 0.992 111 D CA 1.669 55.568 54.000 -0.168 0.000 0.833 111 D CB -0.365 40.311 40.800 -0.206 0.000 0.954 111 D HN 0.843 nan 8.370 nan 0.000 0.455 112 G N -1.314 107.341 108.800 -0.241 0.000 2.421 112 G HA2 -0.168 3.793 3.960 0.000 0.000 0.217 112 G HA3 -0.168 3.793 3.960 0.000 0.000 0.217 112 G C 1.225 176.312 174.900 0.312 0.000 1.143 112 G CA 0.417 45.547 45.100 0.049 0.000 0.784 112 G HN 0.225 nan 8.290 nan 0.000 0.541 113 F N 0.741 120.935 119.950 0.406 0.000 2.317 113 F HA 0.181 4.708 4.527 0.000 0.000 0.293 113 F C 2.822 178.748 175.800 0.211 0.000 1.085 113 F CA 0.741 58.894 58.000 0.254 0.000 1.390 113 F CB -1.208 37.908 39.000 0.194 0.000 1.077 113 F HN -0.032 nan 8.300 nan 0.000 0.517 114 T N -0.572 114.205 114.554 0.370 0.000 2.788 114 T HA -0.133 4.217 4.350 0.000 0.000 0.268 114 T C 2.320 177.145 174.700 0.208 0.000 1.044 114 T CA 1.707 63.959 62.100 0.254 0.000 1.139 114 T CB -0.264 68.695 68.868 0.152 0.000 0.867 114 T HN 0.154 nan 8.240 nan 0.000 0.454 115 S N 0.832 116.625 115.700 0.156 0.000 2.357 115 S HA -0.052 4.418 4.470 0.000 0.000 0.221 115 S C 2.488 177.148 174.600 0.101 0.000 1.031 115 S CA 1.065 59.324 58.200 0.097 0.000 0.982 115 S CB -0.308 62.928 63.200 0.060 0.000 0.853 115 S HN 0.440 nan 8.310 nan 0.000 0.458 116 S N 1.014 116.807 115.700 0.155 0.000 2.359 116 S HA -0.158 4.312 4.470 0.000 0.000 0.224 116 S C 1.408 176.081 174.600 0.121 0.000 1.035 116 S CA 1.242 59.524 58.200 0.136 0.000 1.018 116 S CB -0.556 62.748 63.200 0.172 0.000 0.876 116 S HN 0.744 nan 8.310 nan 0.000 0.448 117 W N 2.548 123.860 121.300 0.020 0.000 2.315 117 W HA -0.251 4.409 4.660 0.000 0.000 0.323 117 W C 2.275 178.803 176.519 0.015 0.000 1.233 117 W CA 1.686 59.025 57.345 -0.010 0.000 1.267 117 W CB -0.479 28.973 29.460 -0.013 0.000 1.160 117 W HN 0.176 nan 8.180 nan 0.000 0.474 118 R N 0.810 121.131 120.500 -0.299 0.000 2.133 118 R HA -0.206 4.135 4.340 0.000 0.000 0.247 118 R C 2.748 178.857 176.300 -0.318 0.000 1.151 118 R CA 2.228 58.128 56.100 -0.334 0.000 0.971 118 R CB -1.071 29.183 30.300 -0.077 0.000 0.866 118 R HN 0.088 nan 8.270 nan 0.000 0.447 119 S N -0.998 114.580 115.700 -0.203 0.000 2.382 119 S HA -0.094 4.376 4.470 0.000 0.000 0.228 119 S C 1.469 175.944 174.600 -0.209 0.000 1.027 119 S CA 1.373 59.484 58.200 -0.147 0.000 0.991 119 S CB 0.019 63.185 63.200 -0.058 0.000 0.823 119 S HN 0.337 nan 8.310 nan 0.000 0.469 120 V N -1.507 118.211 119.914 -0.326 0.000 3.528 120 V HA 0.584 4.705 4.120 0.000 0.000 0.294 120 V C 1.835 177.567 176.094 -0.602 0.000 1.404 120 V CA 0.397 62.483 62.300 -0.357 0.000 1.065 120 V CB -0.583 31.113 31.823 -0.213 0.000 0.904 120 V HN 0.327 nan 8.190 nan 0.000 0.435 121 A N 1.805 124.086 122.820 -0.899 0.000 1.848 121 A HA -0.275 4.045 4.320 0.000 0.000 0.217 121 A C 1.908 179.247 177.584 -0.409 0.000 1.220 121 A CA 2.696 54.118 52.037 -1.025 0.000 0.645 121 A CB -1.078 17.441 19.000 -0.801 0.000 0.842 121 A HN 0.518 nan 8.150 nan 0.000 0.451 122 D N -0.783 119.461 120.400 -0.260 0.000 2.160 122 D HA -0.154 4.486 4.640 0.000 0.000 0.189 122 D C 2.067 178.286 176.300 -0.135 0.000 1.003 122 D CA 2.201 56.118 54.000 -0.138 0.000 0.846 122 D CB -1.104 39.623 40.800 -0.121 0.000 0.949 122 D HN 0.458 nan 8.370 nan 0.000 0.446 123 T N 0.935 115.381 114.554 -0.179 0.000 2.720 123 T HA -0.099 4.251 4.350 0.000 0.000 0.268 123 T C 2.180 176.754 174.700 -0.210 0.000 1.037 123 T CA 0.659 62.641 62.100 -0.197 0.000 1.144 123 T CB -0.308 68.427 68.868 -0.223 0.000 0.864 123 T HN 0.123 nan 8.240 nan 0.000 0.444 124 L N 0.238 121.339 121.223 -0.202 0.000 2.109 124 L HA 0.013 4.353 4.340 0.000 0.000 0.207 124 L C 2.861 179.737 176.870 0.010 0.000 1.086 124 L CA 1.079 55.843 54.840 -0.126 0.000 0.760 124 L CB -0.444 41.565 42.059 -0.084 0.000 0.910 124 L HN 0.167 nan 8.230 nan 0.000 0.437 125 R N -0.211 120.330 120.500 0.068 0.000 2.081 125 R HA -0.221 4.119 4.340 0.000 0.000 0.235 125 R C 2.373 178.732 176.300 0.098 0.000 1.131 125 R CA 1.357 57.561 56.100 0.173 0.000 0.960 125 R CB -0.033 30.383 30.300 0.193 0.000 0.856 125 R HN 0.191 nan 8.270 nan 0.000 0.436 126 Q N 1.117 120.925 119.800 0.013 0.000 2.002 126 Q HA -0.173 4.168 4.340 0.000 0.000 0.204 126 Q C 1.779 177.761 176.000 -0.031 0.000 0.988 126 Q CA 2.067 57.859 55.803 -0.019 0.000 0.843 126 Q CB -0.100 28.596 28.738 -0.071 0.000 0.908 126 Q HN 0.256 nan 8.270 nan 0.000 0.420 127 K N -1.000 119.359 120.400 -0.068 0.000 2.057 127 K HA -0.080 4.240 4.320 0.000 0.000 0.207 127 K C 2.062 178.667 176.600 0.009 0.000 1.049 127 K CA 1.204 57.453 56.287 -0.063 0.000 0.931 127 K CB -0.169 32.238 32.500 -0.154 0.000 0.714 127 K HN 0.027 nan 8.250 nan 0.000 0.440 128 V N 1.823 121.766 119.914 0.048 0.000 2.287 128 V HA -0.275 3.845 4.120 0.000 0.000 0.248 128 V C 1.957 178.031 176.094 -0.034 0.000 1.053 128 V CA 1.873 64.222 62.300 0.081 0.000 1.027 128 V CB -0.366 31.591 31.823 0.223 0.000 0.646 128 V HN 0.360 nan 8.190 nan 0.000 0.447 129 E N -0.218 119.961 120.200 -0.035 0.000 2.110 129 E HA -0.220 4.130 4.350 0.000 0.000 0.193 129 E C 1.915 178.473 176.600 -0.070 0.000 0.988 129 E CA 1.380 57.722 56.400 -0.096 0.000 0.804 129 E CB -0.219 29.486 29.700 0.008 0.000 0.745 129 E HN 0.653 nan 8.360 nan 0.000 0.458 130 D N 0.869 121.247 120.400 -0.037 0.000 2.117 130 D HA -0.128 4.512 4.640 0.000 0.000 0.198 130 D C 1.937 178.219 176.300 -0.030 0.000 0.982 130 D CA 1.217 55.196 54.000 -0.034 0.000 0.828 130 D CB -0.293 40.491 40.800 -0.027 0.000 0.967 130 D HN 0.149 nan 8.370 nan 0.000 0.464 131 A N 0.956 123.778 122.820 0.003 0.000 1.877 131 A HA -0.143 4.177 4.320 0.000 0.000 0.216 131 A C 2.562 180.165 177.584 0.031 0.000 1.186 131 A CA 1.249 53.327 52.037 0.068 0.000 0.620 131 A CB -0.862 18.205 19.000 0.112 0.000 0.822 131 A HN 0.139 nan 8.150 nan 0.000 0.443 132 V N 1.230 121.111 119.914 -0.055 0.000 2.392 132 V HA -0.286 3.834 4.120 0.000 0.000 0.249 132 V C 2.814 178.853 176.094 -0.092 0.000 1.059 132 V CA 2.303 64.535 62.300 -0.113 0.000 1.051 132 V CB -0.922 30.700 31.823 -0.335 0.000 0.658 132 V HN 0.750 nan 8.190 nan 0.000 0.455 133 R N 0.732 121.177 120.500 -0.092 0.000 2.062 133 R HA -0.204 4.136 4.340 0.000 0.000 0.231 133 R C 2.123 178.343 176.300 -0.133 0.000 1.136 133 R CA 2.329 58.379 56.100 -0.083 0.000 0.948 133 R CB -0.571 29.690 30.300 -0.065 0.000 0.845 133 R HN 0.612 nan 8.270 nan 0.000 0.430 134 E N -0.377 119.709 120.200 -0.190 0.000 2.110 134 E HA -0.129 4.221 4.350 0.000 0.000 0.193 134 E C -0.061 176.160 176.600 -0.632 0.000 0.988 134 E CA 0.850 57.018 56.400 -0.386 0.000 0.804 134 E CB 0.151 29.604 29.700 -0.412 0.000 0.745 134 E HN 0.482 nan 8.360 nan 0.000 0.458 135 H N -0.771 118.164 119.070 -0.224 0.000 2.348 135 H HA 0.145 4.701 4.556 0.000 0.000 0.232 135 H C -2.017 173.190 175.328 -0.202 0.000 1.419 135 H CA -1.534 54.297 56.048 -0.361 0.000 1.416 135 H CB 1.081 30.330 29.762 -0.855 0.000 1.510 135 H HN 0.220 nan 8.280 nan 0.000 0.507 136 P HA -0.112 nan 4.420 nan 0.000 0.230 136 P C 0.738 178.088 177.300 0.084 0.000 1.158 136 P CA 0.882 63.995 63.100 0.023 0.000 0.769 136 P CB 0.356 32.059 31.700 0.005 0.000 0.807 137 D N -2.457 118.018 120.400 0.126 0.000 2.340 137 D HA -0.067 4.574 4.640 0.000 0.000 0.220 137 D C 0.246 176.750 176.300 0.341 0.000 1.039 137 D CA -0.129 53.988 54.000 0.195 0.000 0.866 137 D CB -0.677 40.241 40.800 0.196 0.000 0.913 137 D HN 0.096 nan 8.370 nan 0.000 0.523 138 Y N 1.347 121.689 120.300 0.071 0.000 2.320 138 Y HA 0.334 4.884 4.550 0.000 0.000 0.324 138 Y C 1.045 176.972 175.900 0.045 0.000 1.190 138 Y CA -1.761 56.367 58.100 0.046 0.000 1.215 138 Y CB 0.749 39.221 38.460 0.020 0.000 1.221 138 Y HN -0.198 nan 8.280 nan 0.000 0.486 139 R N 2.164 122.751 120.500 0.145 0.000 2.234 139 R HA 0.448 4.788 4.340 0.000 0.000 0.324 139 R C -1.420 174.929 176.300 0.082 0.000 1.054 139 R CA -0.400 55.759 56.100 0.099 0.000 0.912 139 R CB 0.418 30.756 30.300 0.065 0.000 1.030 139 R HN 0.488 nan 8.270 nan 0.000 0.455 140 V N 5.857 125.822 119.914 0.085 0.000 2.488 140 V HA 0.214 4.334 4.120 0.000 0.000 0.277 140 V C -0.085 175.986 176.094 -0.037 0.000 1.046 140 V CA -0.238 62.101 62.300 0.065 0.000 0.986 140 V CB 1.348 33.247 31.823 0.127 0.000 0.989 140 V HN 0.489 nan 8.190 nan 0.000 0.475 141 V N 5.522 125.412 119.914 -0.040 0.000 2.760 141 V HA 0.575 4.695 4.120 0.000 0.000 0.309 141 V C -0.947 175.231 176.094 0.139 0.000 1.077 141 V CA -0.652 61.578 62.300 -0.116 0.000 0.910 141 V CB 1.966 33.556 31.823 -0.388 0.000 1.008 141 V HN 0.604 nan 8.190 nan 0.000 0.424 142 F N 1.816 121.754 119.950 -0.019 0.000 2.495 142 F HA 0.868 5.396 4.527 0.000 0.000 0.327 142 F C 0.376 176.219 175.800 0.071 0.000 1.103 142 F CA -1.031 56.989 58.000 0.032 0.000 0.949 142 F CB 1.967 41.023 39.000 0.094 0.000 1.142 142 F HN 0.539 nan 8.300 nan 0.000 0.457 143 T N 0.434 115.161 114.554 0.289 0.000 2.821 143 T HA 0.843 5.193 4.350 0.000 0.000 0.306 143 T C -0.843 174.015 174.700 0.262 0.000 1.313 143 T CA -0.248 62.020 62.100 0.281 0.000 1.012 143 T CB 1.911 70.932 68.868 0.255 0.000 1.298 143 T HN 1.162 nan 8.240 nan 0.000 0.502 144 G N 1.103 110.083 108.800 0.300 0.000 2.338 144 G HA2 0.404 4.364 3.960 0.000 0.000 0.295 144 G HA3 0.404 4.364 3.960 0.000 0.000 0.295 144 G C -2.020 173.055 174.900 0.291 0.000 1.461 144 G CA -0.711 44.524 45.100 0.225 0.000 0.817 144 G HN 0.990 nan 8.290 nan 0.000 0.556 145 H N 0.295 119.428 119.070 0.106 0.000 2.499 145 H HA 0.663 5.219 4.556 0.000 0.000 0.340 145 H C 0.926 176.307 175.328 0.088 0.000 1.148 145 H CA 0.491 56.597 56.048 0.096 0.000 1.215 145 H CB 1.889 31.717 29.762 0.110 0.000 1.529 145 H HN 1.064 nan 8.280 nan 0.000 0.510 146 S N 1.631 117.171 115.700 -0.267 0.000 4.114 146 S HA -0.344 4.126 4.470 0.000 0.000 0.618 146 S C 1.477 175.958 174.600 -0.197 0.000 1.937 146 S CA 1.536 59.624 58.200 -0.187 0.000 4.228 146 S CB -1.375 61.711 63.200 -0.189 0.000 0.216 146 S HN 0.727 nan 8.310 nan 0.000 0.528 147 L N 2.602 123.674 121.223 -0.251 0.000 2.131 147 L HA 0.254 4.594 4.340 0.000 0.000 0.210 147 L C 2.279 178.934 176.870 -0.358 0.000 1.092 147 L CA 2.837 57.436 54.840 -0.402 0.000 0.759 147 L CB -1.192 40.676 42.059 -0.318 0.000 0.903 147 L HN 0.671 nan 8.230 nan 0.000 0.435 148 G N -0.716 107.970 108.800 -0.190 0.000 2.448 148 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 148 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 148 G C 1.403 176.274 174.900 -0.048 0.000 1.127 148 G CA 0.505 45.566 45.100 -0.065 0.000 0.766 148 G HN 0.604 nan 8.290 nan 0.000 0.552 149 G N 0.242 108.994 108.800 -0.080 0.000 2.603 149 G HA2 0.286 4.246 3.960 0.000 0.000 0.214 149 G HA3 0.286 4.246 3.960 0.000 0.000 0.214 149 G C 1.823 176.638 174.900 -0.141 0.000 1.140 149 G CA 1.194 46.273 45.100 -0.034 0.000 0.800 149 G HN 0.529 nan 8.290 nan 0.000 0.533 150 A N 0.918 123.566 122.820 -0.286 0.000 1.872 150 A HA 0.187 4.507 4.320 0.000 0.000 0.214 150 A C 2.349 179.705 177.584 -0.380 0.000 1.187 150 A CA 0.874 52.666 52.037 -0.409 0.000 0.614 150 A CB -0.446 18.013 19.000 -0.901 0.000 0.826 150 A HN 0.294 nan 8.150 nan 0.000 0.442 151 L N -0.468 120.468 121.223 -0.479 0.000 1.990 151 L HA -0.265 4.075 4.340 0.000 0.000 0.213 151 L C 3.130 179.629 176.870 -0.618 0.000 1.072 151 L CA 1.342 55.810 54.840 -0.619 0.000 0.755 151 L CB -0.686 40.792 42.059 -0.968 0.000 0.889 151 L HN 0.445 nan 8.230 nan 0.000 0.432 152 A N -0.599 122.030 122.820 -0.320 0.000 1.948 152 A HA -0.241 4.079 4.320 0.000 0.000 0.220 152 A C 2.339 179.903 177.584 -0.033 0.000 1.177 152 A CA 2.581 54.632 52.037 0.024 0.000 0.636 152 A CB -0.923 18.218 19.000 0.235 0.000 0.815 152 A HN 0.463 nan 8.150 nan 0.000 0.449 153 T N -0.882 113.611 114.554 -0.103 0.000 2.809 153 T HA -0.044 4.306 4.350 0.000 0.000 0.260 153 T C 1.851 176.506 174.700 -0.075 0.000 1.039 153 T CA 1.347 63.392 62.100 -0.092 0.000 1.141 153 T CB -0.315 68.489 68.868 -0.107 0.000 0.869 153 T HN 0.146 nan 8.240 nan 0.000 0.437 154 V N 1.667 121.534 119.914 -0.078 0.000 2.515 154 V HA -0.083 4.038 4.120 0.000 0.000 0.250 154 V C 2.772 178.650 176.094 -0.359 0.000 1.058 154 V CA 1.550 63.848 62.300 -0.003 0.000 1.064 154 V CB -0.982 30.876 31.823 0.057 0.000 0.675 154 V HN 0.509 nan 8.190 nan 0.000 0.461 155 A N 0.300 122.707 122.820 -0.690 0.000 1.930 155 A HA 0.071 4.391 4.320 0.000 0.000 0.215 155 A C 2.379 179.827 177.584 -0.227 0.000 1.176 155 A CA 1.466 52.743 52.037 -1.266 0.000 0.632 155 A CB -0.942 16.852 19.000 -2.009 0.000 0.819 155 A HN 0.485 nan 8.150 nan 0.000 0.445 156 G N -0.070 108.748 108.800 0.030 0.000 2.433 156 G HA2 -0.025 3.935 3.960 0.000 0.000 0.216 156 G HA3 -0.025 3.935 3.960 0.000 0.000 0.216 156 G C 1.785 176.677 174.900 -0.012 0.000 1.186 156 G CA 1.499 46.596 45.100 -0.004 0.000 0.779 156 G HN 0.771 nan 8.290 nan 0.000 0.543 157 A N 0.669 123.507 122.820 0.031 0.000 1.940 157 A HA -0.123 4.197 4.320 0.000 0.000 0.219 157 A C 2.115 179.834 177.584 0.225 0.000 1.176 157 A CA 2.361 54.510 52.037 0.187 0.000 0.631 157 A CB -0.530 18.709 19.000 0.399 0.000 0.814 157 A HN 0.372 nan 8.150 nan 0.000 0.446 158 D N -0.280 120.208 120.400 0.146 0.000 2.123 158 D HA -0.041 4.599 4.640 0.000 0.000 0.200 158 D C 1.611 178.035 176.300 0.206 0.000 0.976 158 D CA 0.959 55.080 54.000 0.201 0.000 0.831 158 D CB -0.139 40.840 40.800 0.300 0.000 0.974 158 D HN 0.410 nan 8.370 nan 0.000 0.469 159 L N -0.251 121.094 121.223 0.205 0.000 2.592 159 L HA 0.230 4.570 4.340 0.000 0.000 0.227 159 L C 0.800 177.677 176.870 0.011 0.000 1.127 159 L CA -0.191 54.775 54.840 0.210 0.000 0.884 159 L CB 0.108 42.420 42.059 0.422 0.000 1.065 159 L HN -0.179 nan 8.230 nan 0.000 0.457 160 R N -0.055 120.418 120.500 -0.045 0.000 2.641 160 R HA 0.353 4.693 4.340 0.000 0.000 0.269 160 R C 1.158 177.390 176.300 -0.113 0.000 1.074 160 R CA 0.952 56.957 56.100 -0.157 0.000 1.133 160 R CB 0.545 30.773 30.300 -0.120 0.000 1.029 160 R HN 0.193 nan 8.270 nan 0.000 0.488 161 G N 1.227 109.925 108.800 -0.170 0.000 2.176 161 G HA2 -0.297 3.663 3.960 0.000 0.000 0.232 161 G HA3 -0.297 3.663 3.960 0.000 0.000 0.232 161 G C 0.292 175.138 174.900 -0.090 0.000 0.986 161 G CA 0.262 45.314 45.100 -0.080 0.000 0.643 161 G HN 0.753 nan 8.290 nan 0.000 0.522 162 N N 0.487 119.075 118.700 -0.187 0.000 2.280 162 N HA 0.396 5.136 4.740 0.000 0.000 0.192 162 N C 1.581 177.057 175.510 -0.057 0.000 1.109 162 N CA 0.563 53.563 53.050 -0.082 0.000 0.855 162 N CB 0.331 38.817 38.487 -0.001 0.000 0.974 162 N HN 1.198 nan 8.380 nan 0.000 0.482 163 G N 0.728 109.445 108.800 -0.138 0.000 2.168 163 G HA2 -0.208 3.753 3.960 0.000 0.000 0.197 163 G HA3 -0.208 3.753 3.960 0.000 0.000 0.197 163 G C -0.518 174.423 174.900 0.068 0.000 0.997 163 G CA -0.005 45.091 45.100 -0.006 0.000 0.658 163 G HN 0.438 nan 8.290 nan 0.000 0.513 164 Y N -0.867 119.445 120.300 0.021 0.000 2.552 164 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 164 Y C -0.770 175.122 175.900 -0.013 0.000 1.094 164 Y CA -2.155 55.954 58.100 0.015 0.000 1.028 164 Y CB 0.575 39.054 38.460 0.032 0.000 1.321 164 Y HN -0.061 nan 8.280 nan 0.000 0.456 165 D N 2.160 122.599 120.400 0.065 0.000 2.339 165 D HA 0.473 5.113 4.640 0.000 0.000 0.245 165 D C -0.589 175.688 176.300 -0.038 0.000 1.115 165 D CA 0.177 54.151 54.000 -0.043 0.000 0.917 165 D CB 1.404 42.195 40.800 -0.015 0.000 1.192 165 D HN 0.629 nan 8.370 nan 0.000 0.428 166 I N 1.930 122.401 120.570 -0.164 0.000 2.468 166 I HA 0.136 4.306 4.170 0.000 0.000 0.285 166 I C -0.462 175.500 176.117 -0.258 0.000 1.039 166 I CA -0.791 60.343 61.300 -0.277 0.000 1.074 166 I CB 1.701 39.388 38.000 -0.522 0.000 1.228 166 I HN 0.020 nan 8.210 nan 0.000 0.436 167 D N 5.149 125.439 120.400 -0.184 0.000 2.253 167 D HA 0.508 5.149 4.640 0.000 0.000 0.249 167 D C -0.528 175.683 176.300 -0.149 0.000 1.049 167 D CA -0.107 53.818 54.000 -0.126 0.000 0.929 167 D CB 2.685 43.535 40.800 0.084 0.000 1.176 167 D HN 0.030 nan 8.370 nan 0.000 0.437 168 V N 1.942 121.731 119.914 -0.208 0.000 2.656 168 V HA 0.442 4.562 4.120 0.000 0.000 0.307 168 V C -0.874 175.152 176.094 -0.113 0.000 1.051 168 V CA -0.735 61.509 62.300 -0.093 0.000 0.893 168 V CB 1.536 33.291 31.823 -0.113 0.000 0.999 168 V HN 0.339 nan 8.190 nan 0.000 0.426 169 F N 2.663 122.612 119.950 -0.001 0.000 2.496 169 F HA 0.608 5.135 4.527 0.000 0.000 0.341 169 F C 0.372 176.106 175.800 -0.110 0.000 1.134 169 F CA -0.402 57.587 58.000 -0.018 0.000 0.968 169 F CB 2.176 41.255 39.000 0.132 0.000 1.205 169 F HN 0.474 nan 8.300 nan 0.000 0.436 170 S N 2.165 117.738 115.700 -0.210 0.000 2.503 170 S HA 0.759 5.229 4.470 0.000 0.000 0.301 170 S C -1.507 172.787 174.600 -0.510 0.000 1.087 170 S CA -0.737 57.359 58.200 -0.174 0.000 1.042 170 S CB 1.286 64.439 63.200 -0.079 0.000 1.043 170 S HN 0.381 nan 8.310 nan 0.000 0.489 171 Y N 0.577 120.833 120.300 -0.072 0.000 2.328 171 Y HA 0.601 5.151 4.550 0.000 0.000 0.336 171 Y C 1.208 176.878 175.900 -0.384 0.000 0.960 171 Y CA -0.311 57.574 58.100 -0.358 0.000 1.134 171 Y CB 1.490 39.625 38.460 -0.542 0.000 1.166 171 Y HN 1.195 nan 8.280 nan 0.000 0.464 172 G N 1.913 110.554 108.800 -0.265 0.000 2.390 172 G HA2 -0.130 3.830 3.960 0.000 0.000 0.299 172 G HA3 -0.130 3.830 3.960 0.000 0.000 0.299 172 G C 0.203 175.216 174.900 0.189 0.000 1.002 172 G CA 0.254 45.494 45.100 0.233 0.000 0.979 172 G HN 0.974 nan 8.290 nan 0.000 0.513 173 A N 0.447 123.310 122.820 0.071 0.000 2.340 173 A HA 0.786 5.106 4.320 0.000 0.000 0.268 173 A C -1.085 176.548 177.584 0.082 0.000 1.100 173 A CA -1.159 50.893 52.037 0.025 0.000 0.803 173 A CB 0.796 19.774 19.000 -0.036 0.000 1.043 173 A HN 0.271 nan 8.150 nan 0.000 0.488 174 P HA 0.130 nan 4.420 nan 0.000 0.270 174 P C -0.303 177.051 177.300 0.091 0.000 1.223 174 P CA -0.193 62.931 63.100 0.041 0.000 0.785 174 P CB 0.457 32.167 31.700 0.018 0.000 0.923 175 R N 0.443 120.919 120.500 -0.039 0.000 2.694 175 R HA 0.177 4.517 4.340 0.000 0.000 0.268 175 R C 0.810 177.228 176.300 0.197 0.000 1.061 175 R CA -0.191 55.795 56.100 -0.190 0.000 1.133 175 R CB 0.234 30.337 30.300 -0.329 0.000 1.020 175 R HN 0.271 nan 8.270 nan 0.000 0.475 176 V N 0.997 121.060 119.914 0.248 0.000 3.556 176 V HA 0.276 4.396 4.120 0.000 0.000 0.287 176 V C 0.481 176.872 176.094 0.495 0.000 1.422 176 V CA 1.145 63.710 62.300 0.443 0.000 1.038 176 V CB 1.008 32.990 31.823 0.264 0.000 0.850 176 V HN 1.024 nan 8.190 nan 0.000 0.437 177 G N 0.370 109.359 108.800 0.315 0.000 2.588 177 G HA2 0.244 4.204 3.960 0.000 0.000 0.281 177 G HA3 0.244 4.204 3.960 0.000 0.000 0.281 177 G C -1.144 173.687 174.900 -0.115 0.000 1.223 177 G CA -0.042 45.136 45.100 0.129 0.000 0.871 177 G HN 0.277 nan 8.290 nan 0.000 0.492 178 N N -0.557 118.126 118.700 -0.029 0.000 2.476 178 N HA 0.294 5.034 4.740 0.000 0.000 0.287 178 N C 1.207 176.743 175.510 0.043 0.000 1.262 178 N CA -0.376 52.644 53.050 -0.051 0.000 0.980 178 N CB 0.900 39.352 38.487 -0.058 0.000 1.163 178 N HN 0.695 nan 8.380 nan 0.000 0.592 179 R N -0.896 119.622 120.500 0.030 0.000 2.115 179 R HA 0.044 4.384 4.340 0.000 0.000 0.230 179 R C 1.654 177.997 176.300 0.072 0.000 1.111 179 R CA 1.475 57.602 56.100 0.045 0.000 0.976 179 R CB -0.736 29.582 30.300 0.031 0.000 0.870 179 R HN 0.644 nan 8.270 nan 0.000 0.445 180 A N 0.217 123.082 122.820 0.076 0.000 1.969 180 A HA -0.126 4.194 4.320 0.000 0.000 0.218 180 A C 1.940 179.649 177.584 0.207 0.000 1.169 180 A CA 1.084 53.181 52.037 0.101 0.000 0.635 180 A CB -0.703 18.328 19.000 0.052 0.000 0.810 180 A HN 0.528 nan 8.150 nan 0.000 0.445 181 F N 0.868 120.833 119.950 0.025 0.000 2.234 181 F HA 0.154 4.681 4.527 0.000 0.000 0.296 181 F C 2.423 178.298 175.800 0.124 0.000 1.089 181 F CA 0.402 58.449 58.000 0.078 0.000 1.343 181 F CB -0.727 38.295 39.000 0.038 0.000 1.040 181 F HN 0.239 nan 8.300 nan 0.000 0.498 182 A N -0.037 122.822 122.820 0.065 0.000 1.933 182 A HA -0.221 4.099 4.320 0.000 0.000 0.218 182 A C 2.153 179.739 177.584 0.003 0.000 1.175 182 A CA 1.811 53.829 52.037 -0.032 0.000 0.628 182 A CB -0.928 18.074 19.000 0.003 0.000 0.814 182 A HN 0.445 nan 8.150 nan 0.000 0.444 183 E N -1.185 119.054 120.200 0.064 0.000 2.058 183 E HA -0.193 4.157 4.350 0.000 0.000 0.194 183 E C 1.662 178.326 176.600 0.107 0.000 0.997 183 E CA 1.558 58.002 56.400 0.073 0.000 0.801 183 E CB -0.321 29.440 29.700 0.101 0.000 0.746 183 E HN 0.575 nan 8.360 nan 0.000 0.450 184 F N 0.630 120.596 119.950 0.026 0.000 2.102 184 F HA -0.134 4.393 4.527 0.000 0.000 0.298 184 F C 1.784 177.569 175.800 -0.024 0.000 1.105 184 F CA 1.316 59.340 58.000 0.041 0.000 1.239 184 F CB -0.269 38.826 39.000 0.158 0.000 0.991 184 F HN 0.024 nan 8.300 nan 0.000 0.474 185 L N -0.784 120.396 121.223 -0.073 0.000 2.131 185 L HA -0.229 4.111 4.340 0.000 0.000 0.210 185 L C 2.223 178.950 176.870 -0.239 0.000 1.092 185 L CA 1.683 56.376 54.840 -0.246 0.000 0.759 185 L CB -0.973 40.914 42.059 -0.287 0.000 0.903 185 L HN 0.129 nan 8.230 nan 0.000 0.435 186 T N -0.999 113.457 114.554 -0.163 0.000 2.904 186 T HA -0.089 4.261 4.350 0.000 0.000 0.267 186 T C 1.648 176.249 174.700 -0.165 0.000 1.059 186 T CA 1.541 63.553 62.100 -0.147 0.000 1.137 186 T CB 0.063 68.877 68.868 -0.090 0.000 0.879 186 T HN 0.361 nan 8.240 nan 0.000 0.467 187 V N -1.122 118.682 119.914 -0.183 0.000 3.645 187 V HA 0.318 4.438 4.120 0.000 0.000 0.275 187 V C 0.854 176.799 176.094 -0.248 0.000 1.356 187 V CA -0.442 61.756 62.300 -0.170 0.000 1.051 187 V CB -0.621 31.140 31.823 -0.104 0.000 0.828 187 V HN 0.304 nan 8.190 nan 0.000 0.441 188 Q N 2.680 122.224 119.800 -0.427 0.000 2.326 188 Q HA 0.142 4.482 4.340 0.000 0.000 0.314 188 Q C 0.494 176.314 176.000 -0.300 0.000 1.091 188 Q CA 0.973 56.469 55.803 -0.511 0.000 0.974 188 Q CB 0.667 28.889 28.738 -0.860 0.000 1.220 188 Q HN 0.799 nan 8.270 nan 0.000 0.398 189 T N -0.076 114.345 114.554 -0.221 0.000 2.897 189 T HA 0.616 4.966 4.350 0.000 0.000 0.278 189 T C 0.775 175.385 174.700 -0.151 0.000 0.981 189 T CA -0.070 61.938 62.100 -0.153 0.000 0.973 189 T CB 1.443 70.251 68.868 -0.100 0.000 1.092 189 T HN 1.121 nan 8.240 nan 0.000 0.543 190 G N -0.874 107.852 108.800 -0.124 0.000 2.171 190 G HA2 0.389 4.349 3.960 0.000 0.000 0.238 190 G HA3 0.389 4.349 3.960 0.000 0.000 0.238 190 G C 0.587 175.397 174.900 -0.150 0.000 1.039 190 G CA 0.032 45.056 45.100 -0.126 0.000 0.759 190 G HN 2.308 nan 8.290 nan 0.000 0.501 191 G N -2.555 106.155 108.800 -0.150 0.000 2.333 191 G HA2 0.553 4.513 3.960 0.000 0.000 0.330 191 G HA3 0.553 4.513 3.960 0.000 0.000 0.330 191 G C -0.707 174.058 174.900 -0.224 0.000 1.465 191 G CA 0.217 45.216 45.100 -0.169 0.000 0.996 191 G HN 1.187 nan 8.290 nan 0.000 0.655 192 T N 0.556 114.940 114.554 -0.283 0.000 2.829 192 T HA 0.590 4.940 4.350 0.000 0.000 0.280 192 T C -0.214 174.119 174.700 -0.611 0.000 0.999 192 T CA -0.377 61.451 62.100 -0.454 0.000 0.983 192 T CB 1.529 70.058 68.868 -0.566 0.000 0.968 192 T HN 1.273 nan 8.240 nan 0.000 0.446 193 L N 3.461 124.355 121.223 -0.550 0.000 2.275 193 L HA 0.576 4.916 4.340 0.000 0.000 0.288 193 L C -1.553 174.976 176.870 -0.568 0.000 1.046 193 L CA -0.428 54.123 54.840 -0.482 0.000 0.805 193 L CB 0.171 42.047 42.059 -0.304 0.000 1.193 193 L HN 0.570 nan 8.230 nan 0.000 0.426 194 Y N 4.495 124.563 120.300 -0.387 0.000 2.491 194 Y HA 0.464 5.015 4.550 0.000 0.000 0.334 194 Y C 0.268 175.997 175.900 -0.285 0.000 0.969 194 Y CA -0.459 57.453 58.100 -0.315 0.000 1.241 194 Y CB 0.634 38.757 38.460 -0.561 0.000 1.105 194 Y HN 0.587 nan 8.280 nan 0.000 0.503 195 R N 4.681 125.188 120.500 0.011 0.000 2.369 195 R HA 0.460 4.800 4.340 0.000 0.000 0.310 195 R C -1.123 175.149 176.300 -0.046 0.000 1.141 195 R CA -0.369 55.679 56.100 -0.087 0.000 1.116 195 R CB -0.099 30.140 30.300 -0.102 0.000 1.135 195 R HN 0.686 nan 8.270 nan 0.000 0.529 196 I N 3.772 124.233 120.570 -0.182 0.000 2.441 196 I HA 0.158 4.329 4.170 0.000 0.000 0.287 196 I C 0.521 176.750 176.117 0.187 0.000 1.049 196 I CA 0.004 61.269 61.300 -0.058 0.000 1.381 196 I CB 1.605 39.421 38.000 -0.307 0.000 1.409 196 I HN 0.548 nan 8.210 nan 0.000 0.523 197 T N 1.682 116.450 114.554 0.357 0.000 2.907 197 T HA 0.394 4.744 4.350 0.000 0.000 0.292 197 T C -0.800 174.233 174.700 0.556 0.000 1.043 197 T CA -0.782 61.618 62.100 0.499 0.000 1.003 197 T CB 1.800 70.880 68.868 0.354 0.000 1.084 197 T HN 0.594 nan 8.240 nan 0.000 0.483 198 H N 2.047 121.334 119.070 0.361 0.000 2.589 198 H HA 0.338 4.894 4.556 0.000 0.000 0.335 198 H C 1.158 176.576 175.328 0.150 0.000 1.019 198 H CA 0.236 56.286 56.048 0.003 0.000 1.213 198 H CB 1.207 30.657 29.762 -0.520 0.000 1.472 198 H HN 1.212 nan 8.280 nan 0.000 0.508 199 T N 2.947 117.307 114.554 -0.323 0.000 8.188 199 T HA -0.411 3.939 4.350 0.000 0.000 0.253 199 T C 0.964 175.843 174.700 0.298 0.000 1.618 199 T CA 1.940 63.976 62.100 -0.107 0.000 1.500 199 T CB -1.183 67.451 68.868 -0.391 0.000 1.763 199 T HN 0.778 nan 8.240 nan 0.000 0.450 200 N N 1.960 120.738 118.700 0.130 0.000 2.328 200 N HA 0.242 4.982 4.740 0.000 0.000 0.247 200 N C -0.515 175.077 175.510 0.137 0.000 1.165 200 N CA 0.190 53.327 53.050 0.144 0.000 0.873 200 N CB -0.072 38.473 38.487 0.096 0.000 1.125 200 N HN 0.795 nan 8.380 nan 0.000 0.513 201 D N 1.183 121.698 120.400 0.192 0.000 2.658 201 D HA -0.128 4.512 4.640 0.000 0.000 0.230 201 D C 1.145 177.548 176.300 0.172 0.000 1.118 201 D CA 0.091 54.243 54.000 0.254 0.000 0.848 201 D CB 0.620 41.670 40.800 0.417 0.000 1.160 201 D HN 0.306 nan 8.370 nan 0.000 0.497 202 I N 3.890 124.534 120.570 0.122 0.000 2.394 202 I HA -0.232 3.938 4.170 0.000 0.000 0.251 202 I C 1.783 177.904 176.117 0.005 0.000 1.136 202 I CA 0.548 61.877 61.300 0.049 0.000 1.425 202 I CB 0.275 38.295 38.000 0.033 0.000 1.079 202 I HN 0.325 nan 8.210 nan 0.000 0.425 203 V N 2.428 122.308 119.914 -0.056 0.000 2.407 203 V HA -0.114 4.006 4.120 0.000 0.000 0.248 203 V C -0.779 175.315 176.094 -0.001 0.000 1.055 203 V CA 1.686 63.916 62.300 -0.117 0.000 1.049 203 V CB -2.054 29.505 31.823 -0.440 0.000 0.662 203 V HN 0.388 nan 8.190 nan 0.000 0.455 204 P HA -0.022 nan 4.420 nan 0.000 0.242 204 P C 1.210 178.644 177.300 0.223 0.000 1.197 204 P CA 0.961 64.176 63.100 0.191 0.000 0.765 204 P CB -0.115 31.692 31.700 0.179 0.000 0.936 205 R N -1.315 119.231 120.500 0.076 0.000 2.397 205 R HA 0.307 4.647 4.340 0.000 0.000 0.241 205 R C 0.329 176.567 176.300 -0.104 0.000 0.914 205 R CA -0.002 56.101 56.100 0.005 0.000 1.071 205 R CB 0.191 30.488 30.300 -0.005 0.000 1.116 205 R HN 0.199 nan 8.270 nan 0.000 0.524 206 L N 0.653 121.797 121.223 -0.132 0.000 2.341 206 L HA 0.537 4.877 4.340 0.000 0.000 0.267 206 L C -2.383 174.304 176.870 -0.305 0.000 1.009 206 L CA -2.710 51.977 54.840 -0.255 0.000 0.819 206 L CB 1.981 43.925 42.059 -0.192 0.000 1.323 206 L HN -0.229 nan 8.230 nan 0.000 0.425 207 P HA 0.095 nan 4.420 nan 0.000 0.270 207 P C -2.547 174.400 177.300 -0.589 0.000 1.227 207 P CA -0.878 61.772 63.100 -0.749 0.000 0.788 207 P CB -0.315 30.725 31.700 -1.101 0.000 0.926 208 P HA 0.135 nan 4.420 nan 0.000 0.274 208 P C 0.700 177.936 177.300 -0.108 0.000 1.256 208 P CA -0.170 62.723 63.100 -0.346 0.000 0.795 208 P CB 0.746 32.207 31.700 -0.398 0.000 1.038 209 R N 0.676 121.165 120.500 -0.019 0.000 2.091 209 R HA -0.145 4.195 4.340 0.000 0.000 0.238 209 R C 1.831 178.209 176.300 0.130 0.000 1.136 209 R CA 1.548 57.688 56.100 0.066 0.000 0.959 209 R CB -1.130 29.191 30.300 0.034 0.000 0.856 209 R HN 0.481 nan 8.270 nan 0.000 0.437 210 E N 0.103 120.384 120.200 0.134 0.000 2.187 210 E HA -0.157 4.193 4.350 0.000 0.000 0.199 210 E C 1.394 178.214 176.600 0.366 0.000 1.004 210 E CA 0.995 57.523 56.400 0.213 0.000 0.813 210 E CB -0.335 29.514 29.700 0.248 0.000 0.736 210 E HN 0.234 nan 8.360 nan 0.000 0.468 211 F N -0.762 119.209 119.950 0.035 0.000 2.804 211 F HA 0.267 4.794 4.527 0.000 0.000 0.303 211 F C 1.765 177.693 175.800 0.213 0.000 1.154 211 F CA 0.564 58.625 58.000 0.102 0.000 1.401 211 F CB -0.116 38.906 39.000 0.037 0.000 1.106 211 F HN 0.120 nan 8.300 nan 0.000 0.568 212 G N -1.187 107.796 108.800 0.305 0.000 2.176 212 G HA2 -0.322 3.638 3.960 0.000 0.000 0.253 212 G HA3 -0.322 3.638 3.960 0.000 0.000 0.253 212 G C 0.152 175.137 174.900 0.142 0.000 0.979 212 G CA -0.302 44.903 45.100 0.175 0.000 0.641 212 G HN 0.286 nan 8.290 nan 0.000 0.530 213 Y N 0.957 121.304 120.300 0.078 0.000 2.301 213 Y HA 0.679 5.230 4.550 0.000 0.000 0.328 213 Y C 0.996 176.888 175.900 -0.014 0.000 1.242 213 Y CA 0.208 58.329 58.100 0.034 0.000 1.323 213 Y CB 1.672 40.133 38.460 0.001 0.000 1.266 213 Y HN 0.125 nan 8.280 nan 0.000 0.527 214 S N 0.032 115.780 115.700 0.081 0.000 2.704 214 S HA 0.454 4.924 4.470 0.000 0.000 0.296 214 S C -1.595 172.983 174.600 -0.036 0.000 1.138 214 S CA -0.752 57.464 58.200 0.028 0.000 0.875 214 S CB 1.001 64.222 63.200 0.037 0.000 1.151 214 S HN 0.516 nan 8.310 nan 0.000 0.500 215 H N 1.092 120.177 119.070 0.026 0.000 2.472 215 H HA 0.469 5.025 4.556 0.000 0.000 0.338 215 H C 0.144 175.446 175.328 -0.044 0.000 1.133 215 H CA -0.374 55.668 56.048 -0.010 0.000 1.216 215 H CB 1.646 31.395 29.762 -0.023 0.000 1.497 215 H HN 0.703 nan 8.280 nan 0.000 0.500 216 S N 1.799 117.559 115.700 0.099 0.000 2.624 216 S HA 0.288 4.758 4.470 0.000 0.000 0.263 216 S C 0.446 175.022 174.600 -0.040 0.000 1.287 216 S CA -0.709 57.479 58.200 -0.020 0.000 0.990 216 S CB 1.468 64.609 63.200 -0.097 0.000 0.950 216 S HN 0.474 nan 8.310 nan 0.000 0.561 217 S N 1.690 117.348 115.700 -0.070 0.000 2.513 217 S HA 0.730 5.200 4.470 0.000 0.000 0.299 217 S C -2.618 171.916 174.600 -0.111 0.000 1.087 217 S CA -1.662 56.486 58.200 -0.087 0.000 1.012 217 S CB 1.280 64.438 63.200 -0.069 0.000 1.044 217 S HN 0.770 nan 8.310 nan 0.000 0.485 218 P HA 0.409 nan 4.420 nan 0.000 0.310 218 P C -1.333 175.858 177.300 -0.181 0.000 1.309 218 P CA -0.539 62.463 63.100 -0.164 0.000 0.769 218 P CB 0.895 32.456 31.700 -0.231 0.000 1.327 219 E N -0.438 119.629 120.200 -0.223 0.000 2.222 219 E HA 0.295 4.645 4.350 0.000 0.000 0.267 219 E C -1.491 175.004 176.600 -0.175 0.000 0.884 219 E CA -0.686 55.621 56.400 -0.155 0.000 0.764 219 E CB 1.053 30.662 29.700 -0.150 0.000 1.169 219 E HN 0.308 nan 8.360 nan 0.000 0.413 220 Y N 3.403 123.747 120.300 0.073 0.000 2.434 220 Y HA 0.231 4.781 4.550 0.000 0.000 0.341 220 Y C -0.699 175.343 175.900 0.237 0.000 0.965 220 Y CA -0.613 57.586 58.100 0.164 0.000 1.205 220 Y CB 0.634 39.164 38.460 0.117 0.000 1.121 220 Y HN 0.468 nan 8.280 nan 0.000 0.507 221 W N 6.838 128.226 121.300 0.147 0.000 2.314 221 W HA 0.578 5.238 4.660 0.000 0.000 0.310 221 W C -1.204 175.392 176.519 0.128 0.000 1.075 221 W CA -1.802 55.607 57.345 0.107 0.000 1.253 221 W CB 0.450 29.937 29.460 0.044 0.000 1.238 221 W HN 0.363 nan 8.180 nan 0.000 0.440 222 I N 7.976 128.554 120.570 0.014 0.000 2.352 222 I HA 0.090 4.260 4.170 0.000 0.000 0.290 222 I C 0.997 176.797 176.117 -0.528 0.000 1.036 222 I CA 0.048 61.265 61.300 -0.138 0.000 1.336 222 I CB 1.048 39.023 38.000 -0.042 0.000 1.407 222 I HN 0.470 nan 8.210 nan 0.000 0.497 223 K N 3.253 123.316 120.400 -0.563 0.000 2.348 223 K HA 0.103 4.423 4.320 0.000 0.000 0.194 223 K C 0.946 177.313 176.600 -0.388 0.000 1.052 223 K CA 0.020 55.861 56.287 -0.743 0.000 1.004 223 K CB 0.175 32.226 32.500 -0.748 0.000 0.873 223 K HN 0.702 nan 8.250 nan 0.000 0.523 224 S N 0.536 116.122 115.700 -0.190 0.000 2.641 224 S HA 0.284 4.754 4.470 0.000 0.000 0.251 224 S C 0.761 175.346 174.600 -0.024 0.000 1.332 224 S CA -0.440 57.714 58.200 -0.077 0.000 0.968 224 S CB 0.532 63.740 63.200 0.013 0.000 0.987 224 S HN 0.276 nan 8.310 nan 0.000 0.587 225 G N -1.124 107.693 108.800 0.028 0.000 3.013 225 G HA2 0.548 4.508 3.960 0.000 0.000 0.278 225 G HA3 0.548 4.508 3.960 0.000 0.000 0.278 225 G C -0.797 174.158 174.900 0.091 0.000 1.353 225 G CA -0.965 44.198 45.100 0.105 0.000 1.043 225 G HN 0.753 nan 8.290 nan 0.000 0.523 226 T N 1.711 116.302 114.554 0.062 0.000 2.656 226 T HA 0.056 4.406 4.350 0.000 0.000 0.258 226 T C 1.188 175.322 174.700 -0.943 0.000 1.020 226 T CA 1.080 62.937 62.100 -0.404 0.000 1.191 226 T CB -0.471 68.328 68.868 -0.115 0.000 1.004 226 T HN 0.854 nan 8.240 nan 0.000 0.498 227 L N 0.707 120.532 121.223 -2.330 0.000 4.496 227 L HA -0.171 4.169 4.340 0.000 0.000 0.419 227 L C -0.036 176.237 176.870 -0.995 0.000 1.139 227 L CA 0.073 53.650 54.840 -2.105 0.000 0.975 227 L CB -2.158 39.315 42.059 -0.977 0.000 2.099 227 L HN 0.458 nan 8.230 nan 0.000 0.818 228 V N 0.003 119.602 119.914 -0.524 0.000 2.378 228 V HA 0.433 4.553 4.120 0.000 0.000 0.288 228 V C -1.748 174.511 176.094 0.275 0.000 1.016 228 V CA -1.544 60.720 62.300 -0.060 0.000 0.840 228 V CB 1.535 33.336 31.823 -0.037 0.000 0.994 228 V HN -0.112 nan 8.190 nan 0.000 0.431 229 P HA 0.048 nan 4.420 nan 0.000 0.265 229 P C -0.192 177.259 177.300 0.252 0.000 1.187 229 P CA 0.287 63.590 63.100 0.338 0.000 0.766 229 P CB 0.491 32.327 31.700 0.226 0.000 0.820 230 V N 2.752 122.827 119.914 0.268 0.000 2.904 230 V HA 0.494 4.614 4.120 0.000 0.000 0.305 230 V C 1.063 177.336 176.094 0.299 0.000 1.067 230 V CA 0.013 62.459 62.300 0.244 0.000 1.044 230 V CB 1.193 33.097 31.823 0.134 0.000 1.050 230 V HN 0.820 nan 8.190 nan 0.000 0.475 231 T N -0.262 114.391 114.554 0.165 0.000 2.887 231 T HA 0.443 4.793 4.350 0.000 0.000 0.292 231 T C 0.840 175.459 174.700 -0.134 0.000 1.087 231 T CA -0.666 61.357 62.100 -0.128 0.000 1.009 231 T CB 1.790 70.589 68.868 -0.115 0.000 1.203 231 T HN 0.674 nan 8.240 nan 0.000 0.518 232 R N 1.057 121.326 120.500 -0.386 0.000 2.120 232 R HA -0.048 4.293 4.340 0.000 0.000 0.234 232 R C 1.274 177.612 176.300 0.063 0.000 1.123 232 R CA 1.275 57.330 56.100 -0.075 0.000 0.975 232 R CB -0.759 29.464 30.300 -0.127 0.000 0.866 232 R HN 0.486 nan 8.270 nan 0.000 0.446 233 N N 1.203 119.908 118.700 0.007 0.000 2.512 233 N HA -0.093 4.647 4.740 0.000 0.000 0.183 233 N C 0.572 176.112 175.510 0.050 0.000 1.073 233 N CA 0.969 54.039 53.050 0.035 0.000 0.911 233 N CB -0.127 38.363 38.487 0.005 0.000 0.964 233 N HN 0.382 nan 8.380 nan 0.000 0.447 234 D N 0.570 121.007 120.400 0.061 0.000 2.347 234 D HA 0.052 4.692 4.640 0.000 0.000 0.215 234 D C 0.405 176.737 176.300 0.053 0.000 0.976 234 D CA 0.451 54.471 54.000 0.033 0.000 0.884 234 D CB 0.760 41.586 40.800 0.043 0.000 0.915 234 D HN 0.317 nan 8.370 nan 0.000 0.526 235 I N 1.415 122.087 120.570 0.170 0.000 2.362 235 I HA 0.194 4.364 4.170 0.000 0.000 0.289 235 I C -0.270 176.008 176.117 0.268 0.000 0.994 235 I CA -0.682 60.770 61.300 0.253 0.000 1.158 235 I CB 2.381 40.644 38.000 0.438 0.000 1.315 235 I HN -0.397 nan 8.210 nan 0.000 0.451 236 V N 6.549 126.617 119.914 0.257 0.000 2.435 236 V HA 0.256 4.376 4.120 0.000 0.000 0.290 236 V C 0.192 176.415 176.094 0.215 0.000 1.030 236 V CA -0.757 61.686 62.300 0.238 0.000 0.881 236 V CB 2.006 33.979 31.823 0.249 0.000 0.983 236 V HN 0.636 nan 8.190 nan 0.000 0.445 237 K N 6.007 126.468 120.400 0.103 0.000 2.263 237 K HA 0.378 4.698 4.320 0.000 0.000 0.282 237 K C -0.839 175.705 176.600 -0.093 0.000 1.089 237 K CA -0.491 55.712 56.287 -0.139 0.000 0.907 237 K CB 0.392 32.770 32.500 -0.203 0.000 1.148 237 K HN 0.490 nan 8.250 nan 0.000 0.470 238 I N 4.015 124.521 120.570 -0.108 0.000 2.297 238 I HA 0.191 4.361 4.170 0.000 0.000 0.291 238 I C 0.086 176.129 176.117 -0.124 0.000 1.033 238 I CA -0.496 60.751 61.300 -0.088 0.000 1.253 238 I CB 1.001 38.943 38.000 -0.097 0.000 1.396 238 I HN 0.636 nan 8.210 nan 0.000 0.476 239 E N 3.805 123.949 120.200 -0.094 0.000 2.266 239 E HA 0.665 5.015 4.350 0.000 0.000 0.277 239 E C 0.027 176.586 176.600 -0.069 0.000 1.018 239 E CA -0.046 56.302 56.400 -0.085 0.000 0.840 239 E CB 1.485 31.147 29.700 -0.064 0.000 1.082 239 E HN 0.839 nan 8.360 nan 0.000 0.395 240 G N 2.545 111.307 108.800 -0.063 0.000 2.906 240 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 240 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 240 G C -0.610 174.265 174.900 -0.041 0.000 1.170 240 G CA -0.864 44.208 45.100 -0.046 0.000 0.775 240 G HN 0.523 nan 8.290 nan 0.000 0.630 241 I N 2.345 122.901 120.570 -0.023 0.000 2.581 241 I HA 0.144 4.314 4.170 0.000 0.000 0.285 241 I C 0.600 176.719 176.117 0.005 0.000 1.129 241 I CA 0.569 61.867 61.300 -0.003 0.000 1.397 241 I CB 0.426 38.428 38.000 0.004 0.000 1.399 241 I HN 0.648 nan 8.210 nan 0.000 0.537 242 D N 3.535 123.950 120.400 0.025 0.000 3.041 242 D HA -0.162 4.479 4.640 0.000 0.000 0.220 242 D C 0.406 176.698 176.300 -0.014 0.000 1.157 242 D CA 0.999 55.012 54.000 0.023 0.000 0.876 242 D CB -1.173 39.642 40.800 0.025 0.000 1.107 242 D HN 0.697 nan 8.370 nan 0.000 0.422 243 A N 0.527 123.324 122.820 -0.040 0.000 2.565 243 A HA 0.383 4.703 4.320 0.000 0.000 0.237 243 A C 1.246 178.772 177.584 -0.098 0.000 1.053 243 A CA 0.993 52.987 52.037 -0.071 0.000 0.755 243 A CB 0.265 19.210 19.000 -0.091 0.000 0.980 243 A HN 0.322 nan 8.150 nan 0.000 0.506 244 T N -0.341 114.154 114.554 -0.099 0.000 2.902 244 T HA 0.661 5.011 4.350 0.000 0.000 0.280 244 T C 1.118 175.708 174.700 -0.184 0.000 0.992 244 T CA 0.179 62.205 62.100 -0.124 0.000 1.015 244 T CB 1.587 70.406 68.868 -0.082 0.000 1.044 244 T HN 2.323 nan 8.240 nan 0.000 0.520 245 G N -0.459 108.184 108.800 -0.262 0.000 2.253 245 G HA2 0.040 4.000 3.960 0.000 0.000 0.209 245 G HA3 0.040 4.000 3.960 0.000 0.000 0.209 245 G C 0.425 174.927 174.900 -0.663 0.000 0.997 245 G CA 0.146 45.059 45.100 -0.311 0.000 0.640 245 G HN 1.238 nan 8.290 nan 0.000 0.496 246 G N -0.322 107.942 108.800 -0.893 0.000 3.341 246 G HA2 0.449 4.409 3.960 0.000 0.000 0.177 246 G HA3 0.449 4.409 3.960 0.000 0.000 0.177 246 G C 0.905 174.836 174.900 -1.615 0.000 1.236 246 G CA 0.919 45.031 45.100 -1.646 0.000 0.888 246 G HN 0.335 nan 8.290 nan 0.000 0.644 247 N N 0.366 118.475 118.700 -0.985 0.000 2.354 247 N HA -0.092 4.648 4.740 0.000 0.000 0.179 247 N C 0.381 175.770 175.510 -0.203 0.000 1.021 247 N CA 0.237 53.078 53.050 -0.349 0.000 0.887 247 N CB -0.110 38.361 38.487 -0.025 0.000 0.974 247 N HN 0.267 nan 8.380 nan 0.000 0.437 248 N N 1.933 120.509 118.700 -0.207 0.000 2.605 248 N HA 0.020 4.761 4.740 0.000 0.000 0.282 248 N C -1.232 174.207 175.510 -0.118 0.000 1.206 248 N CA 0.401 53.392 53.050 -0.099 0.000 1.074 248 N CB -0.172 38.287 38.487 -0.045 0.000 1.434 248 N HN 0.309 nan 8.380 nan 0.000 0.506 249 Q N 1.259 121.004 119.800 -0.092 0.000 2.451 249 Q HA 0.440 4.780 4.340 0.000 0.000 0.281 249 Q C -2.268 173.709 176.000 -0.039 0.000 1.099 249 Q CA -1.876 53.881 55.803 -0.077 0.000 0.806 249 Q CB 2.299 30.986 28.738 -0.086 0.000 1.419 249 Q HN 0.349 nan 8.270 nan 0.000 0.427 250 P HA 0.060 nan 4.420 nan 0.000 0.220 250 P C -1.363 175.932 177.300 -0.008 0.000 1.778 250 P CA 0.047 63.137 63.100 -0.017 0.000 0.912 250 P CB -0.311 31.380 31.700 -0.015 0.000 1.861 251 N N -0.248 118.450 118.700 -0.003 0.000 2.619 251 N HA 0.296 5.036 4.740 0.000 0.000 0.294 251 N C -0.045 175.471 175.510 0.009 0.000 1.279 251 N CA -1.372 51.682 53.050 0.007 0.000 0.867 251 N CB 0.507 39.005 38.487 0.018 0.000 1.329 251 N HN -0.172 nan 8.380 nan 0.000 0.557 252 I N 0.712 121.290 120.570 0.013 0.000 2.710 252 I HA 0.096 4.266 4.170 0.000 0.000 0.286 252 I C -1.895 174.235 176.117 0.023 0.000 1.181 252 I CA -0.842 60.466 61.300 0.014 0.000 1.430 252 I CB 0.203 38.211 38.000 0.014 0.000 1.367 252 I HN 0.457 nan 8.210 nan 0.000 0.577 253 P HA 0.397 nan 4.420 nan 0.000 0.284 253 P C -1.474 175.855 177.300 0.049 0.000 1.287 253 P CA -0.499 62.624 63.100 0.038 0.000 0.824 253 P CB 1.202 32.917 31.700 0.026 0.000 1.180 254 D N -1.507 118.937 120.400 0.073 0.000 2.819 254 D HA 0.376 5.016 4.640 0.000 0.000 0.232 254 D C 0.706 177.078 176.300 0.120 0.000 1.160 254 D CA -0.546 53.504 54.000 0.084 0.000 0.858 254 D CB 1.355 42.203 40.800 0.080 0.000 1.610 254 D HN 0.086 nan 8.370 nan 0.000 0.481 255 I N 3.065 123.704 120.570 0.114 0.000 2.270 255 I HA 0.081 4.251 4.170 0.000 0.000 0.239 255 I C -1.022 175.221 176.117 0.210 0.000 1.080 255 I CA 0.006 61.397 61.300 0.152 0.000 1.383 255 I CB -0.746 37.319 38.000 0.109 0.000 1.097 255 I HN 0.442 nan 8.210 nan 0.000 0.420 256 P HA -0.249 nan 4.420 nan 0.000 0.215 256 P C 1.556 178.996 177.300 0.234 0.000 1.157 256 P CA 2.095 65.296 63.100 0.167 0.000 0.874 256 P CB -0.099 31.660 31.700 0.098 0.000 0.790 257 A N -0.345 122.622 122.820 0.244 0.000 1.944 257 A HA -0.357 3.963 4.320 0.000 0.000 0.222 257 A C 2.242 180.089 177.584 0.440 0.000 1.237 257 A CA 2.646 54.909 52.037 0.376 0.000 0.668 257 A CB -2.151 17.028 19.000 0.297 0.000 0.830 257 A HN 0.266 nan 8.150 nan 0.000 0.471 258 H N -0.108 119.170 119.070 0.346 0.000 2.460 258 H HA -0.049 4.507 4.556 0.000 0.000 0.297 258 H C 1.409 177.028 175.328 0.485 0.000 1.103 258 H CA 1.889 58.219 56.048 0.470 0.000 1.292 258 H CB -0.245 29.738 29.762 0.370 0.000 1.376 258 H HN 0.454 nan 8.280 nan 0.000 0.531 259 L N -1.228 120.162 121.223 0.278 0.000 2.592 259 L HA 0.041 4.381 4.340 0.000 0.000 0.227 259 L C 0.399 177.344 176.870 0.125 0.000 1.127 259 L CA -0.179 54.748 54.840 0.145 0.000 0.884 259 L CB 0.066 42.210 42.059 0.141 0.000 1.065 259 L HN 0.335 nan 8.230 nan 0.000 0.457 260 W N 0.572 121.786 121.300 -0.144 0.000 2.363 260 W HA 0.302 4.962 4.660 0.000 0.000 0.314 260 W C -1.743 174.311 176.519 -0.774 0.000 0.994 260 W CA -0.558 56.577 57.345 -0.350 0.000 1.449 260 W CB 1.104 30.372 29.460 -0.319 0.000 1.248 260 W HN -0.064 nan 8.180 nan 0.000 0.409 261 Y N 7.313 127.225 120.300 -0.646 0.000 2.863 261 Y HA 0.168 4.718 4.550 0.000 0.000 0.348 261 Y C 0.264 175.868 175.900 -0.492 0.000 1.028 261 Y CA -0.390 57.416 58.100 -0.490 0.000 1.213 261 Y CB -0.116 38.238 38.460 -0.177 0.000 1.120 261 Y HN 0.431 nan 8.280 nan 0.000 0.598 262 F N -0.840 118.705 119.950 -0.674 0.000 2.549 262 F HA -0.320 4.207 4.527 0.000 0.000 0.616 262 F C 1.103 176.339 175.800 -0.940 0.000 0.500 262 F CA 1.230 58.889 58.000 -0.569 0.000 0.948 262 F CB -1.452 37.330 39.000 -0.363 0.000 1.754 262 F HN 0.536 nan 8.300 nan 0.000 0.260 263 G N -0.969 107.129 108.800 -1.170 0.000 2.548 263 G HA2 0.546 4.506 3.960 0.000 0.000 0.301 263 G HA3 0.546 4.506 3.960 0.000 0.000 0.301 263 G C -1.734 172.577 174.900 -0.982 0.000 1.349 263 G CA -0.950 43.339 45.100 -1.350 0.000 0.792 263 G HN 0.075 nan 8.290 nan 0.000 0.481 264 L N 0.763 121.717 121.223 -0.448 0.000 2.499 264 L HA 0.474 4.814 4.340 0.000 0.000 0.273 264 L C 0.409 177.157 176.870 -0.203 0.000 1.195 264 L CA 0.025 54.789 54.840 -0.127 0.000 0.882 264 L CB 0.541 42.624 42.059 0.039 0.000 1.133 264 L HN 0.477 nan 8.230 nan 0.000 0.483 265 I N 2.153 122.592 120.570 -0.218 0.000 2.607 265 I HA 0.528 4.699 4.170 0.000 0.000 0.290 265 I C 0.618 176.525 176.117 -0.351 0.000 1.129 265 I CA 0.186 61.301 61.300 -0.307 0.000 1.042 265 I CB 1.760 39.476 38.000 -0.474 0.000 1.242 265 I HN 0.654 nan 8.210 nan 0.000 0.421 266 G N 3.423 111.936 108.800 -0.478 0.000 2.179 266 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 266 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 266 G C 0.475 175.057 174.900 -0.531 0.000 0.990 266 G CA 0.383 44.912 45.100 -0.952 0.000 0.646 266 G HN 0.742 nan 8.290 nan 0.000 0.517 267 T N -2.344 112.052 114.554 -0.263 0.000 3.054 267 T HA 0.441 4.791 4.350 0.000 0.000 0.255 267 T C 1.125 175.792 174.700 -0.056 0.000 1.035 267 T CA 0.410 62.445 62.100 -0.109 0.000 0.941 267 T CB 0.376 69.221 68.868 -0.038 0.000 1.026 267 T HN 0.725 nan 8.240 nan 0.000 0.533 268 c N 3.279 121.851 118.600 -0.046 0.000 2.593 268 c HA 0.531 5.101 4.570 0.000 0.000 0.409 268 c C 0.635 174.761 174.090 0.060 0.000 1.304 268 c CA -0.895 55.452 56.329 0.029 0.000 2.007 268 c CB -1.047 41.511 42.510 0.079 0.000 2.614 268 c HN 0.383 nan 8.230 nan 0.000 0.585 269 L N 0.000 121.253 121.223 0.050 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.874 54.840 0.056 0.000 0.813 269 L CB 0.000 42.082 42.059 0.039 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502