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 1fqy_1_A DATA FIRST_RESID 8 DATA SEQUENCE KLFWRAVVAE FLATTLFVFI SIGSALGFKY PVGNNQTAVQ DNVKVSLAFG DATA SEQUENCE LSIATLAQSV GHISGAHLNP AVTLGLLLSC QISIFRALMY IIAQCVGAIV DATA SEQUENCE ATAILSGITS SLTGNSLGRN DLADGVNSGQ GLGIEIIGTL QLVLCVLATT DATA SEQUENCE DRRRRDLGGS APLAIGLSVA LGHLLAIDYT GCGINPARSF GSAVITHNFS DATA SEQUENCE NHWIFWVGPF IGGALAVLIY DFILAP 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.773 176.600 0.288 0.000 0.988 8 K CA 0.000 56.517 56.287 0.383 0.000 0.838 8 K CB 0.000 32.624 32.500 0.207 0.000 1.064 9 L N 1.693 122.993 121.223 0.128 0.000 2.012 9 L HA 0.058 4.396 4.340 -0.004 0.000 0.210 9 L C 2.118 178.963 176.870 -0.042 0.000 1.073 9 L CA 1.767 56.638 54.840 0.051 0.000 0.748 9 L CB -0.644 41.433 42.059 0.031 0.000 0.891 9 L HN 0.240 nan 8.230 nan 0.000 0.431 10 F N -1.345 118.404 119.950 -0.335 0.000 2.287 10 F HA -0.268 4.256 4.527 -0.004 0.000 0.301 10 F C 1.391 176.789 175.800 -0.670 0.000 1.069 10 F CA 1.607 59.262 58.000 -0.576 0.000 1.372 10 F CB -0.244 38.239 39.000 -0.862 0.000 1.056 10 F HN 0.198 nan 8.300 nan 0.000 0.523 11 W N 0.125 121.473 121.300 0.078 0.000 2.601 11 W HA 0.113 4.771 4.660 -0.004 0.000 0.292 11 W C 2.466 178.925 176.519 -0.099 0.000 1.153 11 W CA 0.439 57.775 57.345 -0.014 0.000 1.448 11 W CB -0.754 28.738 29.460 0.053 0.000 1.113 11 W HN -0.358 nan 8.180 nan 0.000 0.548 12 R N 0.978 121.551 120.500 0.122 0.000 2.127 12 R HA -0.134 4.203 4.340 -0.004 0.000 0.238 12 R C 2.252 178.524 176.300 -0.046 0.000 1.134 12 R CA 1.418 57.544 56.100 0.043 0.000 0.975 12 R CB -1.185 29.143 30.300 0.046 0.000 0.865 12 R HN 0.204 nan 8.270 nan 0.000 0.447 13 A N 1.370 124.112 122.820 -0.129 0.000 1.859 13 A HA -0.194 4.124 4.320 -0.004 0.000 0.218 13 A C 2.477 179.878 177.584 -0.306 0.000 1.209 13 A CA 2.134 54.045 52.037 -0.210 0.000 0.639 13 A CB -0.903 17.910 19.000 -0.313 0.000 0.835 13 A HN 0.127 nan 8.150 nan 0.000 0.450 14 V N 0.496 120.099 119.914 -0.518 0.000 2.255 14 V HA -0.298 3.820 4.120 -0.004 0.000 0.247 14 V C 2.729 178.732 176.094 -0.151 0.000 1.051 14 V CA 2.239 64.236 62.300 -0.505 0.000 1.018 14 V CB -1.563 29.986 31.823 -0.458 0.000 0.641 14 V HN 0.616 nan 8.190 nan 0.000 0.445 15 V N -0.059 119.819 119.914 -0.060 0.000 2.332 15 V HA -0.234 3.884 4.120 -0.004 0.000 0.248 15 V C 2.620 178.762 176.094 0.080 0.000 1.055 15 V CA 1.978 64.307 62.300 0.048 0.000 1.038 15 V CB -1.825 30.000 31.823 0.003 0.000 0.651 15 V HN 0.436 nan 8.190 nan 0.000 0.450 16 A N 0.517 123.342 122.820 0.009 0.000 1.958 16 A HA -0.298 4.019 4.320 -0.004 0.000 0.221 16 A C 2.179 179.770 177.584 0.012 0.000 1.178 16 A CA 2.490 54.534 52.037 0.012 0.000 0.642 16 A CB -0.618 18.374 19.000 -0.013 0.000 0.816 16 A HN 0.750 nan 8.150 nan 0.000 0.453 17 E N -2.157 118.035 120.200 -0.014 0.000 2.216 17 E HA 0.047 4.395 4.350 -0.004 0.000 0.192 17 E C 1.662 178.274 176.600 0.020 0.000 0.973 17 E CA 0.468 56.852 56.400 -0.027 0.000 0.851 17 E CB -0.196 29.458 29.700 -0.077 0.000 0.804 17 E HN 0.656 nan 8.360 nan 0.000 0.477 18 F N 1.657 121.568 119.950 -0.064 0.000 2.063 18 F HA -0.297 4.228 4.527 -0.004 0.000 0.298 18 F C 1.907 177.707 175.800 -0.001 0.000 1.109 18 F CA 1.197 59.178 58.000 -0.032 0.000 1.212 18 F CB -0.134 38.842 39.000 -0.039 0.000 0.973 18 F HN 0.011 nan 8.300 nan 0.000 0.480 19 L N 0.674 122.024 121.223 0.212 0.000 1.925 19 L HA -0.060 4.277 4.340 -0.004 0.000 0.215 19 L C 2.744 179.634 176.870 0.032 0.000 1.082 19 L CA 2.146 57.066 54.840 0.133 0.000 0.764 19 L CB -1.839 40.311 42.059 0.151 0.000 0.887 19 L HN 0.267 nan 8.230 nan 0.000 0.432 20 A N -1.345 121.504 122.820 0.049 0.000 1.887 20 A HA -0.418 3.899 4.320 -0.004 0.000 0.225 20 A C 2.280 179.917 177.584 0.088 0.000 1.464 20 A CA 3.541 55.610 52.037 0.054 0.000 0.717 20 A CB -1.661 17.355 19.000 0.028 0.000 0.848 20 A HN 0.567 nan 8.150 nan 0.000 0.477 21 T N -0.554 114.039 114.554 0.066 0.000 2.680 21 T HA -0.211 4.137 4.350 -0.004 0.000 0.268 21 T C 1.966 176.762 174.700 0.161 0.000 1.033 21 T CA 2.304 64.502 62.100 0.163 0.000 1.152 21 T CB -0.733 68.171 68.868 0.060 0.000 0.859 21 T HN 0.712 nan 8.240 nan 0.000 0.452 22 T N 2.331 116.880 114.554 -0.009 0.000 2.622 22 T HA -0.015 4.332 4.350 -0.004 0.000 0.266 22 T C 1.987 176.711 174.700 0.040 0.000 1.047 22 T CA 1.106 63.175 62.100 -0.052 0.000 1.159 22 T CB -0.561 68.217 68.868 -0.150 0.000 0.863 22 T HN 0.281 nan 8.240 nan 0.000 0.422 23 L N 0.233 121.501 121.223 0.076 0.000 2.013 23 L HA -0.137 4.201 4.340 -0.004 0.000 0.212 23 L C 2.360 179.310 176.870 0.134 0.000 1.073 23 L CA 1.768 56.682 54.840 0.125 0.000 0.753 23 L CB -0.798 41.328 42.059 0.111 0.000 0.890 23 L HN 0.234 nan 8.230 nan 0.000 0.432 24 F N 1.359 121.325 119.950 0.027 0.000 2.025 24 F HA -0.234 4.291 4.527 -0.004 0.000 0.297 24 F C 2.269 178.068 175.800 -0.001 0.000 1.132 24 F CA 2.139 60.143 58.000 0.007 0.000 1.191 24 F CB -0.896 38.112 39.000 0.013 0.000 0.963 24 F HN -0.176 nan 8.300 nan 0.000 0.481 25 V N 0.301 119.787 119.914 -0.715 0.000 2.720 25 V HA -0.244 3.874 4.120 -0.004 0.000 0.256 25 V C 2.219 178.127 176.094 -0.311 0.000 1.082 25 V CA 1.664 63.518 62.300 -0.743 0.000 1.101 25 V CB -1.606 30.013 31.823 -0.340 0.000 0.693 25 V HN 0.504 nan 8.190 nan 0.000 0.479 26 F N 1.269 121.048 119.950 -0.285 0.000 2.128 26 F HA -0.027 4.497 4.527 -0.004 0.000 0.295 26 F C 2.054 177.724 175.800 -0.217 0.000 1.100 26 F CA 1.089 58.972 58.000 -0.195 0.000 1.260 26 F CB -0.399 38.530 39.000 -0.119 0.000 1.009 26 F HN 0.080 nan 8.300 nan 0.000 0.476 27 I N 0.397 120.719 120.570 -0.412 0.000 2.118 27 I HA -0.391 3.777 4.170 -0.004 0.000 0.241 27 I C 2.758 178.554 176.117 -0.535 0.000 1.070 27 I CA 1.723 62.737 61.300 -0.478 0.000 1.327 27 I CB -1.197 36.651 38.000 -0.254 0.000 1.034 27 I HN 0.273 nan 8.210 nan 0.000 0.405 28 S N 1.511 116.834 115.700 -0.628 0.000 2.369 28 S HA -0.290 4.177 4.470 -0.004 0.000 0.225 28 S C 2.090 176.220 174.600 -0.783 0.000 1.043 28 S CA 1.734 59.328 58.200 -1.010 0.000 1.074 28 S CB -1.167 61.315 63.200 -1.196 0.000 0.962 28 S HN 0.472 nan 8.310 nan 0.000 0.433 29 I N 2.310 122.598 120.570 -0.471 0.000 2.756 29 I HA 0.054 4.221 4.170 -0.004 0.000 0.262 29 I C 2.191 178.161 176.117 -0.245 0.000 1.225 29 I CA 0.789 61.952 61.300 -0.229 0.000 1.472 29 I CB -0.624 37.328 38.000 -0.080 0.000 1.094 29 I HN 0.455 nan 8.210 nan 0.000 0.454 30 G N 0.115 108.658 108.800 -0.428 0.000 2.556 30 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.215 30 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.215 30 G C 1.685 176.456 174.900 -0.215 0.000 1.258 30 G CA 0.975 45.806 45.100 -0.448 0.000 0.811 30 G HN 0.485 nan 8.290 nan 0.000 0.557 31 S N 1.853 117.443 115.700 -0.183 0.000 2.378 31 S HA -0.188 4.279 4.470 -0.004 0.000 0.229 31 S C 2.625 177.373 174.600 0.247 0.000 1.052 31 S CA 2.338 60.575 58.200 0.063 0.000 1.084 31 S CB -1.061 62.170 63.200 0.052 0.000 0.950 31 S HN 0.841 nan 8.310 nan 0.000 0.440 32 A N 2.653 125.525 122.820 0.087 0.000 1.852 32 A HA -0.071 4.246 4.320 -0.004 0.000 0.217 32 A C 2.432 180.141 177.584 0.208 0.000 1.215 32 A CA 1.982 54.120 52.037 0.168 0.000 0.641 32 A CB -1.259 17.830 19.000 0.149 0.000 0.838 32 A HN 0.548 nan 8.150 nan 0.000 0.450 33 L N -0.653 120.637 121.223 0.111 0.000 2.187 33 L HA -0.162 4.175 4.340 -0.004 0.000 0.213 33 L C 2.794 179.770 176.870 0.175 0.000 1.100 33 L CA 0.928 55.830 54.840 0.105 0.000 0.765 33 L CB -1.074 40.992 42.059 0.013 0.000 0.904 33 L HN 0.586 nan 8.230 nan 0.000 0.437 34 G N 0.322 109.211 108.800 0.147 0.000 2.476 34 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.218 34 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.218 34 G C 1.284 176.191 174.900 0.011 0.000 1.164 34 G CA 0.823 45.986 45.100 0.104 0.000 0.768 34 G HN 0.252 nan 8.290 nan 0.000 0.560 35 F N 0.700 120.704 119.950 0.090 0.000 2.259 35 F HA 0.181 4.706 4.527 -0.003 0.000 0.298 35 F C 2.395 178.218 175.800 0.039 0.000 1.088 35 F CA 1.112 59.133 58.000 0.035 0.000 1.358 35 F CB 0.019 39.027 39.000 0.014 0.000 1.040 35 F HN 0.061 nan 8.300 nan 0.000 0.505 36 K N 0.307 120.849 120.400 0.237 0.000 2.525 36 K HA -0.142 4.176 4.320 -0.004 0.000 0.192 36 K C 1.674 178.374 176.600 0.166 0.000 1.029 36 K CA 0.708 57.096 56.287 0.169 0.000 1.029 36 K CB -0.210 32.383 32.500 0.155 0.000 0.814 36 K HN 0.492 nan 8.250 nan 0.000 0.503 37 Y N -0.058 120.237 120.300 -0.007 0.000 2.230 37 Y HA 0.316 4.863 4.550 -0.004 0.000 0.294 37 Y C -1.545 174.344 175.900 -0.019 0.000 1.120 37 Y CA -0.980 57.110 58.100 -0.016 0.000 1.129 37 Y CB -1.812 36.634 38.460 -0.023 0.000 1.040 37 Y HN -0.114 nan 8.280 nan 0.000 0.519 38 P HA -0.053 nan 4.420 nan 0.000 0.269 38 P C -0.660 176.624 177.300 -0.028 0.000 1.205 38 P CA 0.192 63.220 63.100 -0.119 0.000 0.780 38 P CB 0.500 32.069 31.700 -0.220 0.000 0.858 39 V N 2.069 121.985 119.914 0.003 0.000 2.982 39 V HA -0.195 3.923 4.120 -0.004 0.000 0.290 39 V C 2.030 178.128 176.094 0.006 0.000 1.233 39 V CA 1.306 63.613 62.300 0.012 0.000 1.336 39 V CB -1.354 30.474 31.823 0.007 0.000 0.813 39 V HN 1.017 nan 8.190 nan 0.000 0.460 40 G N 4.478 113.290 108.800 0.021 0.000 3.903 40 G HA2 -0.441 3.517 3.960 -0.004 0.000 0.260 40 G HA3 -0.441 3.517 3.960 -0.004 0.000 0.260 40 G C 0.735 175.643 174.900 0.014 0.000 0.882 40 G CA 1.359 46.472 45.100 0.022 0.000 0.749 40 G HN 0.915 nan 8.290 nan 0.000 1.415 41 N N 1.594 120.301 118.700 0.010 0.000 2.892 41 N HA 0.102 4.840 4.740 -0.004 0.000 0.300 41 N C 0.681 176.192 175.510 0.001 0.000 1.211 41 N CA -0.126 52.929 53.050 0.007 0.000 1.158 41 N CB -0.094 38.398 38.487 0.007 0.000 1.455 41 N HN 0.338 nan 8.380 nan 0.000 0.524 42 N N 0.215 118.914 118.700 -0.002 0.000 2.354 42 N HA -0.029 4.709 4.740 -0.004 0.000 0.253 42 N C 0.794 176.302 175.510 -0.003 0.000 1.096 42 N CA 0.332 53.377 53.050 -0.008 0.000 0.820 42 N CB 0.431 38.906 38.487 -0.020 0.000 1.610 42 N HN 0.488 nan 8.380 nan 0.000 0.501 43 Q N -0.759 119.043 119.800 0.003 0.000 2.521 43 Q HA 0.219 4.557 4.340 -0.004 0.000 0.215 43 Q C -0.665 175.357 176.000 0.038 0.000 0.750 43 Q CA 0.292 56.107 55.803 0.020 0.000 0.945 43 Q CB 0.645 29.399 28.738 0.027 0.000 1.320 43 Q HN -0.079 nan 8.270 nan 0.000 0.501 44 T N 1.687 116.266 114.554 0.041 0.000 3.145 44 T HA 0.538 4.886 4.350 -0.004 0.000 0.348 44 T C 0.193 174.920 174.700 0.045 0.000 1.299 44 T CA 0.305 62.442 62.100 0.061 0.000 1.037 44 T CB 1.206 70.138 68.868 0.107 0.000 1.122 44 T HN 0.406 nan 8.240 nan 0.000 0.600 45 A N 3.051 125.891 122.820 0.034 0.000 1.901 45 A HA 0.408 4.726 4.320 -0.004 0.000 0.210 45 A C 0.766 178.368 177.584 0.030 0.000 1.208 45 A CA 0.440 52.492 52.037 0.026 0.000 0.644 45 A CB 0.538 19.549 19.000 0.017 0.000 0.863 45 A HN 0.538 nan 8.150 nan 0.000 0.454 46 V N 1.962 121.892 119.914 0.027 0.000 2.629 46 V HA 0.159 4.277 4.120 -0.004 0.000 0.263 46 V C -0.876 175.229 176.094 0.018 0.000 0.959 46 V CA -0.784 61.529 62.300 0.023 0.000 0.869 46 V CB 0.553 32.381 31.823 0.007 0.000 1.060 46 V HN 0.731 nan 8.190 nan 0.000 0.474 47 Q N 1.521 121.344 119.800 0.039 0.000 3.002 47 Q HA -0.088 4.249 4.340 -0.004 0.000 0.384 47 Q C 0.062 176.029 176.000 -0.055 0.000 1.084 47 Q CA 0.545 56.361 55.803 0.021 0.000 1.189 47 Q CB -0.004 28.766 28.738 0.054 0.000 1.072 47 Q HN 0.798 nan 8.270 nan 0.000 0.443 48 D N 3.584 123.930 120.400 -0.089 0.000 2.422 48 D HA -0.114 4.524 4.640 -0.004 0.000 0.283 48 D C 0.092 176.293 176.300 -0.165 0.000 1.428 48 D CA 0.071 54.002 54.000 -0.116 0.000 1.117 48 D CB -0.074 40.658 40.800 -0.113 0.000 1.120 48 D HN 0.579 nan 8.370 nan 0.000 0.543 49 N N 1.720 120.355 118.700 -0.108 0.000 2.187 49 N HA -0.239 4.499 4.740 -0.004 0.000 0.194 49 N C 1.852 177.309 175.510 -0.089 0.000 1.002 49 N CA 2.140 55.135 53.050 -0.091 0.000 0.882 49 N CB -0.301 38.151 38.487 -0.058 0.000 1.003 49 N HN 0.581 nan 8.380 nan 0.000 0.443 50 V N 0.227 120.089 119.914 -0.087 0.000 2.323 50 V HA -0.185 3.933 4.120 -0.004 0.000 0.244 50 V C 2.238 178.284 176.094 -0.080 0.000 1.041 50 V CA 1.764 64.027 62.300 -0.062 0.000 1.025 50 V CB -0.641 31.153 31.823 -0.048 0.000 0.656 50 V HN 0.133 nan 8.190 nan 0.000 0.451 51 K N 2.348 122.662 120.400 -0.144 0.000 2.113 51 K HA -0.116 4.202 4.320 -0.004 0.000 0.208 51 K C 1.866 178.395 176.600 -0.118 0.000 1.047 51 K CA 2.131 58.326 56.287 -0.153 0.000 0.928 51 K CB -2.190 30.145 32.500 -0.277 0.000 0.716 51 K HN 0.466 nan 8.250 nan 0.000 0.446 52 V N 0.965 120.793 119.914 -0.144 0.000 2.287 52 V HA -0.281 3.837 4.120 -0.004 0.000 0.248 52 V C 2.539 178.766 176.094 0.222 0.000 1.053 52 V CA 2.156 64.480 62.300 0.039 0.000 1.027 52 V CB -1.002 30.864 31.823 0.072 0.000 0.646 52 V HN 0.512 nan 8.190 nan 0.000 0.447 53 S N -0.294 115.450 115.700 0.072 0.000 2.359 53 S HA -0.161 4.307 4.470 -0.004 0.000 0.224 53 S C 1.944 176.556 174.600 0.020 0.000 1.035 53 S CA 1.794 60.005 58.200 0.017 0.000 1.018 53 S CB -0.420 62.779 63.200 -0.003 0.000 0.876 53 S HN 0.498 nan 8.310 nan 0.000 0.448 54 L N 1.018 122.248 121.223 0.012 0.000 1.997 54 L HA -0.224 4.113 4.340 -0.004 0.000 0.216 54 L C 2.882 179.757 176.870 0.008 0.000 1.074 54 L CA 1.564 56.406 54.840 0.003 0.000 0.763 54 L CB -0.992 41.061 42.059 -0.010 0.000 0.890 54 L HN 0.411 nan 8.230 nan 0.000 0.434 55 A N 0.350 123.165 122.820 -0.008 0.000 1.849 55 A HA -0.243 4.075 4.320 -0.004 0.000 0.217 55 A C 2.006 179.549 177.584 -0.069 0.000 1.202 55 A CA 2.021 54.004 52.037 -0.090 0.000 0.629 55 A CB -1.081 17.784 19.000 -0.226 0.000 0.834 55 A HN 0.301 nan 8.150 nan 0.000 0.447 56 F N 0.411 120.284 119.950 -0.129 0.000 2.095 56 F HA -0.049 4.476 4.527 -0.003 0.000 0.298 56 F C 2.692 178.439 175.800 -0.090 0.000 1.104 56 F CA 0.983 58.934 58.000 -0.081 0.000 1.232 56 F CB -1.251 37.502 39.000 -0.412 0.000 0.987 56 F HN 0.290 nan 8.300 nan 0.000 0.475 57 G N 0.868 109.661 108.800 -0.011 0.000 2.639 57 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.216 57 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.216 57 G C 1.708 176.637 174.900 0.049 0.000 1.267 57 G CA 1.375 46.480 45.100 0.008 0.000 0.801 57 G HN 0.314 nan 8.290 nan 0.000 0.592 58 L N 0.338 121.582 121.223 0.034 0.000 2.012 58 L HA -0.111 4.227 4.340 -0.004 0.000 0.210 58 L C 3.183 180.078 176.870 0.041 0.000 1.073 58 L CA 1.229 56.087 54.840 0.030 0.000 0.748 58 L CB -0.810 41.260 42.059 0.019 0.000 0.891 58 L HN 0.208 nan 8.230 nan 0.000 0.431 59 S N 0.600 116.338 115.700 0.064 0.000 2.412 59 S HA -0.289 4.179 4.470 -0.004 0.000 0.246 59 S C 1.929 176.573 174.600 0.073 0.000 1.073 59 S CA 2.280 60.540 58.200 0.100 0.000 1.186 59 S CB -0.579 62.750 63.200 0.215 0.000 1.084 59 S HN 0.329 nan 8.310 nan 0.000 0.434 60 I N 1.641 122.229 120.570 0.030 0.000 2.194 60 I HA -0.295 3.872 4.170 -0.004 0.000 0.246 60 I C 2.620 178.712 176.117 -0.042 0.000 1.093 60 I CA 1.331 62.575 61.300 -0.093 0.000 1.355 60 I CB -0.594 37.301 38.000 -0.175 0.000 1.046 60 I HN 0.318 nan 8.210 nan 0.000 0.413 61 A N 0.429 123.243 122.820 -0.010 0.000 1.933 61 A HA -0.178 4.140 4.320 -0.004 0.000 0.218 61 A C 2.385 179.971 177.584 0.004 0.000 1.175 61 A CA 2.374 54.410 52.037 -0.003 0.000 0.628 61 A CB -0.991 18.012 19.000 0.006 0.000 0.814 61 A HN 0.425 nan 8.150 nan 0.000 0.444 62 T N 0.626 115.188 114.554 0.013 0.000 2.639 62 T HA -0.089 4.259 4.350 -0.004 0.000 0.261 62 T C 1.795 176.506 174.700 0.018 0.000 1.053 62 T CA 1.484 63.595 62.100 0.018 0.000 1.158 62 T CB -0.526 68.357 68.868 0.026 0.000 0.863 62 T HN 0.344 nan 8.240 nan 0.000 0.413 63 L N 0.837 122.073 121.223 0.021 0.000 2.263 63 L HA -0.149 4.189 4.340 -0.004 0.000 0.216 63 L C 2.778 179.650 176.870 0.004 0.000 1.111 63 L CA 1.065 55.917 54.840 0.020 0.000 0.773 63 L CB -0.559 41.518 42.059 0.030 0.000 0.906 63 L HN 0.283 nan 8.230 nan 0.000 0.439 64 A N -1.161 121.656 122.820 -0.006 0.000 1.984 64 A HA -0.146 4.172 4.320 -0.004 0.000 0.214 64 A C 2.244 179.837 177.584 0.015 0.000 1.173 64 A CA 0.657 52.692 52.037 -0.003 0.000 0.673 64 A CB -0.281 18.711 19.000 -0.013 0.000 0.830 64 A HN 0.407 nan 8.150 nan 0.000 0.453 65 Q N 0.510 120.318 119.800 0.014 0.000 2.369 65 Q HA -0.114 4.224 4.340 -0.004 0.000 0.206 65 Q C 1.828 177.842 176.000 0.022 0.000 0.963 65 Q CA 1.663 57.477 55.803 0.018 0.000 0.894 65 Q CB 0.002 28.748 28.738 0.012 0.000 0.965 65 Q HN 0.770 nan 8.270 nan 0.000 0.475 66 S N -0.794 114.920 115.700 0.024 0.000 2.460 66 S HA 0.054 4.522 4.470 -0.004 0.000 0.226 66 S C 1.194 175.816 174.600 0.036 0.000 1.057 66 S CA 0.314 58.531 58.200 0.027 0.000 0.948 66 S CB -0.768 62.448 63.200 0.026 0.000 0.822 66 S HN 0.226 nan 8.310 nan 0.000 0.512 67 V N 1.023 120.958 119.914 0.035 0.000 3.546 67 V HA 0.669 4.787 4.120 -0.004 0.000 0.296 67 V C 1.216 177.348 176.094 0.063 0.000 1.082 67 V CA -0.775 61.547 62.300 0.038 0.000 1.086 67 V CB -1.110 30.723 31.823 0.017 0.000 1.174 67 V HN 0.467 nan 8.190 nan 0.000 0.464 68 G N 0.532 109.365 108.800 0.055 0.000 2.552 68 G HA2 -0.052 3.906 3.960 -0.004 0.000 0.228 68 G HA3 -0.052 3.906 3.960 -0.004 0.000 0.228 68 G C 0.606 175.561 174.900 0.092 0.000 1.150 68 G CA 0.829 45.968 45.100 0.064 0.000 0.857 68 G HN 1.398 nan 8.290 nan 0.000 0.512 69 H N 1.756 120.837 119.070 0.017 0.000 2.332 69 H HA 0.155 4.709 4.556 -0.004 0.000 0.316 69 H C 2.335 177.675 175.328 0.021 0.000 1.069 69 H CA 0.580 56.638 56.048 0.017 0.000 1.484 69 H CB -0.112 29.658 29.762 0.013 0.000 1.496 69 H HN 0.435 nan 8.280 nan 0.000 0.623 70 I N 1.382 121.639 120.570 -0.521 0.000 2.546 70 I HA -0.121 4.047 4.170 -0.004 0.000 0.255 70 I C 1.418 177.449 176.117 -0.144 0.000 1.163 70 I CA 0.394 61.567 61.300 -0.213 0.000 1.457 70 I CB 0.148 37.998 38.000 -0.251 0.000 1.092 70 I HN 0.238 nan 8.210 nan 0.000 0.434 71 S N -0.567 115.012 115.700 -0.202 0.000 2.647 71 S HA 0.442 4.910 4.470 -0.004 0.000 0.284 71 S C 0.485 175.083 174.600 -0.002 0.000 1.134 71 S CA -0.208 57.944 58.200 -0.080 0.000 1.027 71 S CB 0.682 63.828 63.200 -0.090 0.000 1.180 71 S HN 0.329 nan 8.310 nan 0.000 0.521 72 G N 0.312 109.149 108.800 0.063 0.000 2.113 72 G HA2 0.358 4.315 3.960 -0.004 0.000 0.263 72 G HA3 0.358 4.315 3.960 -0.004 0.000 0.263 72 G C 0.499 175.397 174.900 -0.003 0.000 0.954 72 G CA 0.425 45.572 45.100 0.079 0.000 0.996 72 G HN 1.017 nan 8.290 nan 0.000 0.381 73 A N 3.460 126.276 122.820 -0.007 0.000 1.853 73 A HA 0.276 4.593 4.320 -0.004 0.000 0.204 73 A C 1.252 178.790 177.584 -0.077 0.000 1.724 73 A CA 0.584 52.614 52.037 -0.013 0.000 1.105 73 A CB -0.439 18.588 19.000 0.046 0.000 1.101 73 A HN 0.921 nan 8.150 nan 0.000 0.495 74 H N 0.066 119.106 119.070 -0.050 0.000 2.572 74 H HA 0.278 4.832 4.556 -0.004 0.000 0.390 74 H C 0.033 175.321 175.328 -0.066 0.000 1.911 74 H CA 0.813 56.813 56.048 -0.079 0.000 1.451 74 H CB 0.035 29.740 29.762 -0.095 0.000 1.568 74 H HN 0.286 nan 8.280 nan 0.000 0.566 75 L N -0.338 120.870 121.223 -0.025 0.000 3.606 75 L HA 0.256 4.593 4.340 -0.004 0.000 0.336 75 L C -0.644 176.235 176.870 0.014 0.000 1.300 75 L CA -0.361 54.430 54.840 -0.081 0.000 1.050 75 L CB -0.209 41.720 42.059 -0.217 0.000 1.439 75 L HN 0.630 nan 8.230 nan 0.000 0.621 76 N N -2.670 116.091 118.700 0.102 0.000 2.494 76 N HA 0.502 5.240 4.740 -0.004 0.000 0.270 76 N C -2.711 172.800 175.510 0.002 0.000 1.285 76 N CA -1.585 51.469 53.050 0.008 0.000 0.812 76 N CB 1.889 40.335 38.487 -0.069 0.000 1.557 76 N HN -0.371 nan 8.380 nan 0.000 0.487 77 P HA -0.036 nan 4.420 nan 0.000 0.219 77 P C 1.000 178.258 177.300 -0.070 0.000 1.150 77 P CA 1.723 64.733 63.100 -0.151 0.000 0.814 77 P CB 0.048 31.454 31.700 -0.491 0.000 0.787 78 A N -0.006 122.726 122.820 -0.146 0.000 1.883 78 A HA -0.192 4.125 4.320 -0.004 0.000 0.217 78 A C 2.291 179.864 177.584 -0.018 0.000 1.186 78 A CA 2.401 54.478 52.037 0.066 0.000 0.624 78 A CB -1.997 17.028 19.000 0.041 0.000 0.822 78 A HN 0.163 nan 8.150 nan 0.000 0.444 79 V N -2.257 117.591 119.914 -0.110 0.000 2.332 79 V HA -0.243 3.874 4.120 -0.004 0.000 0.248 79 V C 2.209 178.153 176.094 -0.249 0.000 1.055 79 V CA 2.837 65.016 62.300 -0.201 0.000 1.038 79 V CB -2.011 29.649 31.823 -0.272 0.000 0.651 79 V HN 0.442 nan 8.190 nan 0.000 0.450 80 T N 1.105 115.511 114.554 -0.247 0.000 2.674 80 T HA -0.064 4.283 4.350 -0.004 0.000 0.265 80 T C 1.947 176.579 174.700 -0.114 0.000 1.039 80 T CA 2.242 64.209 62.100 -0.222 0.000 1.150 80 T CB -0.458 68.353 68.868 -0.094 0.000 0.864 80 T HN 0.426 nan 8.240 nan 0.000 0.427 81 L N 0.714 121.946 121.223 0.017 0.000 2.046 81 L HA -0.008 4.330 4.340 -0.004 0.000 0.208 81 L C 3.031 179.848 176.870 -0.088 0.000 1.077 81 L CA 1.253 56.122 54.840 0.049 0.000 0.747 81 L CB -1.041 41.199 42.059 0.302 0.000 0.896 81 L HN 0.383 nan 8.230 nan 0.000 0.432 82 G N 0.685 109.410 108.800 -0.125 0.000 2.503 82 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.221 82 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.221 82 G C 1.593 176.376 174.900 -0.194 0.000 1.131 82 G CA 1.360 46.354 45.100 -0.176 0.000 0.756 82 G HN 0.387 nan 8.290 nan 0.000 0.572 83 L N 0.006 121.094 121.223 -0.226 0.000 1.988 83 L HA 0.107 4.445 4.340 -0.004 0.000 0.207 83 L C 2.547 179.170 176.870 -0.412 0.000 1.071 83 L CA 2.065 56.737 54.840 -0.280 0.000 0.744 83 L CB -0.778 41.116 42.059 -0.275 0.000 0.893 83 L HN 0.141 nan 8.230 nan 0.000 0.433 84 L N 0.818 121.725 121.223 -0.526 0.000 2.085 84 L HA -0.194 4.144 4.340 -0.004 0.000 0.218 84 L C 0.934 177.587 176.870 -0.362 0.000 1.080 84 L CA 1.574 56.023 54.840 -0.651 0.000 0.776 84 L CB -1.059 40.788 42.059 -0.352 0.000 0.891 84 L HN 0.302 nan 8.230 nan 0.000 0.437 85 L N 1.110 122.201 121.223 -0.220 0.000 2.791 85 L HA 0.071 4.408 4.340 -0.004 0.000 0.276 85 L C 0.660 177.458 176.870 -0.121 0.000 1.136 85 L CA 0.903 55.666 54.840 -0.130 0.000 1.008 85 L CB -1.434 40.561 42.059 -0.106 0.000 1.348 85 L HN 0.607 nan 8.230 nan 0.000 0.476 86 S N 1.300 116.946 115.700 -0.091 0.000 2.647 86 S HA 0.081 4.548 4.470 -0.004 0.000 0.276 86 S C 0.633 175.216 174.600 -0.028 0.000 1.184 86 S CA -0.106 58.060 58.200 -0.056 0.000 1.025 86 S CB 0.054 63.211 63.200 -0.072 0.000 1.238 86 S HN 0.575 nan 8.310 nan 0.000 0.472 87 C N 0.767 120.066 119.300 -0.001 0.000 2.562 87 C HA 0.516 4.973 4.460 -0.004 0.000 0.266 87 C C 0.701 175.716 174.990 0.041 0.000 1.382 87 C CA -0.150 58.880 59.018 0.019 0.000 1.742 87 C CB -2.105 25.650 27.740 0.024 0.000 1.812 87 C HN 0.590 nan 8.230 nan 0.000 0.559 88 Q N -0.447 119.392 119.800 0.065 0.000 2.289 88 Q HA 0.524 4.861 4.340 -0.004 0.000 0.270 88 Q C -0.416 175.714 176.000 0.218 0.000 1.038 88 Q CA -0.185 55.690 55.803 0.120 0.000 0.812 88 Q CB 2.344 31.157 28.738 0.124 0.000 1.300 88 Q HN 0.395 nan 8.270 nan 0.000 0.427 89 I N 1.057 121.733 120.570 0.176 0.000 3.974 89 I HA 0.053 4.220 4.170 -0.004 0.000 0.334 89 I C 1.404 177.608 176.117 0.146 0.000 1.437 89 I CA 0.346 61.780 61.300 0.224 0.000 1.113 89 I CB 0.457 38.551 38.000 0.156 0.000 1.063 89 I HN 0.695 nan 8.210 nan 0.000 0.400 90 S N 0.942 116.706 115.700 0.107 0.000 2.382 90 S HA -0.157 4.310 4.470 -0.004 0.000 0.228 90 S C 1.804 176.405 174.600 0.001 0.000 1.027 90 S CA 1.715 59.943 58.200 0.047 0.000 0.991 90 S CB -0.063 63.159 63.200 0.037 0.000 0.823 90 S HN 0.654 nan 8.310 nan 0.000 0.469 91 I N -1.048 119.507 120.570 -0.024 0.000 4.139 91 I HA 0.366 4.534 4.170 -0.004 0.000 0.335 91 I C -0.684 175.258 176.117 -0.291 0.000 1.327 91 I CA -0.208 60.986 61.300 -0.177 0.000 1.112 91 I CB 0.227 38.081 38.000 -0.244 0.000 1.058 91 I HN 0.112 nan 8.210 nan 0.000 0.396 92 F N 2.906 122.872 119.950 0.027 0.000 2.661 92 F HA 0.235 4.760 4.527 -0.003 0.000 0.356 92 F C 0.699 176.554 175.800 0.093 0.000 1.244 92 F CA -0.141 57.898 58.000 0.065 0.000 1.290 92 F CB -0.179 38.854 39.000 0.055 0.000 1.677 92 F HN -0.041 nan 8.300 nan 0.000 0.649 93 R N 0.787 121.369 120.500 0.137 0.000 4.048 93 R HA 0.405 4.743 4.340 -0.004 0.000 0.290 93 R C 1.117 177.637 176.300 0.366 0.000 1.519 93 R CA -0.035 56.175 56.100 0.183 0.000 1.446 93 R CB 0.167 30.492 30.300 0.041 0.000 1.455 93 R HN 0.384 nan 8.270 nan 0.000 0.706 94 A N 1.009 124.086 122.820 0.428 0.000 2.238 94 A HA 0.064 4.382 4.320 -0.004 0.000 0.208 94 A C 1.614 179.466 177.584 0.446 0.000 1.177 94 A CA 0.242 52.591 52.037 0.519 0.000 0.804 94 A CB -0.195 19.055 19.000 0.416 0.000 0.823 94 A HN 0.512 nan 8.150 nan 0.000 0.482 95 L N -1.031 120.397 121.223 0.343 0.000 2.275 95 L HA -0.168 4.169 4.340 -0.004 0.000 0.215 95 L C 2.474 179.503 176.870 0.264 0.000 1.119 95 L CA 0.478 55.484 54.840 0.276 0.000 0.790 95 L CB -0.483 41.705 42.059 0.215 0.000 0.919 95 L HN 0.321 nan 8.230 nan 0.000 0.443 96 M N -1.159 118.617 119.600 0.293 0.000 2.099 96 M HA -0.192 4.285 4.480 -0.004 0.000 0.262 96 M C 2.338 178.726 176.300 0.146 0.000 1.067 96 M CA 1.790 57.216 55.300 0.211 0.000 1.124 96 M CB -1.187 31.553 32.600 0.233 0.000 1.353 96 M HN 0.118 nan 8.290 nan 0.000 0.410 97 Y N 0.727 121.095 120.300 0.114 0.000 2.139 97 Y HA -0.253 4.294 4.550 -0.004 0.000 0.282 97 Y C 2.394 178.348 175.900 0.090 0.000 1.179 97 Y CA 1.657 59.799 58.100 0.069 0.000 1.161 97 Y CB -0.713 37.817 38.460 0.116 0.000 0.970 97 Y HN 0.195 nan 8.280 nan 0.000 0.511 98 I N -0.801 119.937 120.570 0.280 0.000 2.202 98 I HA -0.297 3.870 4.170 -0.004 0.000 0.242 98 I C 2.387 178.586 176.117 0.136 0.000 1.091 98 I CA 1.395 62.812 61.300 0.194 0.000 1.368 98 I CB -0.446 37.682 38.000 0.214 0.000 1.058 98 I HN 0.185 nan 8.210 nan 0.000 0.410 99 I N 0.800 121.449 120.570 0.132 0.000 2.335 99 I HA -0.318 3.849 4.170 -0.004 0.000 0.251 99 I C 2.644 178.820 176.117 0.098 0.000 1.129 99 I CA 1.364 62.718 61.300 0.089 0.000 1.402 99 I CB -0.044 38.010 38.000 0.091 0.000 1.069 99 I HN 0.211 nan 8.210 nan 0.000 0.424 100 A N 0.076 122.969 122.820 0.121 0.000 1.832 100 A HA -0.279 4.039 4.320 -0.004 0.000 0.214 100 A C 2.116 179.739 177.584 0.066 0.000 1.200 100 A CA 1.735 53.877 52.037 0.174 0.000 0.610 100 A CB -0.853 18.209 19.000 0.105 0.000 0.842 100 A HN 0.544 nan 8.150 nan 0.000 0.444 101 Q N -1.029 118.802 119.800 0.052 0.000 2.325 101 Q HA -0.221 4.117 4.340 -0.004 0.000 0.211 101 Q C 2.139 178.142 176.000 0.005 0.000 0.988 101 Q CA 1.534 57.350 55.803 0.021 0.000 0.887 101 Q CB -0.600 28.175 28.738 0.063 0.000 0.915 101 Q HN 0.775 nan 8.270 nan 0.000 0.440 102 C N -0.904 118.400 119.300 0.006 0.000 2.538 102 C HA -0.016 4.441 4.460 -0.004 0.000 0.281 102 C C 2.676 177.626 174.990 -0.068 0.000 1.320 102 C CA 0.420 59.417 59.018 -0.035 0.000 1.714 102 C CB -0.653 27.022 27.740 -0.110 0.000 2.095 102 C HN 0.515 nan 8.230 nan 0.000 0.497 103 V N 1.176 121.074 119.914 -0.027 0.000 2.427 103 V HA 0.041 4.159 4.120 -0.004 0.000 0.248 103 V C 2.448 178.451 176.094 -0.152 0.000 1.051 103 V CA 2.435 64.752 62.300 0.029 0.000 1.048 103 V CB -1.882 30.114 31.823 0.288 0.000 0.666 103 V HN 0.463 nan 8.190 nan 0.000 0.456 104 G N 0.278 108.781 108.800 -0.495 0.000 2.440 104 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.218 104 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.218 104 G C 1.749 176.464 174.900 -0.309 0.000 1.154 104 G CA 1.366 45.988 45.100 -0.797 0.000 0.767 104 G HN 0.832 nan 8.290 nan 0.000 0.552 105 A N 1.026 123.760 122.820 -0.143 0.000 1.940 105 A HA -0.041 4.277 4.320 -0.004 0.000 0.219 105 A C 2.310 179.898 177.584 0.006 0.000 1.176 105 A CA 1.627 53.651 52.037 -0.022 0.000 0.631 105 A CB -0.273 18.767 19.000 0.066 0.000 0.814 105 A HN 0.330 nan 8.150 nan 0.000 0.446 106 I N 0.520 121.096 120.570 0.010 0.000 2.353 106 I HA -0.144 4.024 4.170 -0.004 0.000 0.248 106 I C 2.330 178.456 176.117 0.016 0.000 1.119 106 I CA 1.605 62.935 61.300 0.050 0.000 1.417 106 I CB -1.706 36.339 38.000 0.075 0.000 1.078 106 I HN 0.294 nan 8.210 nan 0.000 0.421 107 V N -0.276 119.625 119.914 -0.022 0.000 3.217 107 V HA 0.177 4.295 4.120 -0.004 0.000 0.264 107 V C 2.588 178.630 176.094 -0.087 0.000 1.135 107 V CA 0.932 63.212 62.300 -0.034 0.000 1.142 107 V CB -1.294 30.528 31.823 -0.003 0.000 0.754 107 V HN 0.275 nan 8.190 nan 0.000 0.484 108 A N 1.294 124.066 122.820 -0.080 0.000 1.855 108 A HA -0.065 4.253 4.320 -0.004 0.000 0.213 108 A C 2.343 179.907 177.584 -0.034 0.000 1.195 108 A CA 2.186 54.179 52.037 -0.074 0.000 0.610 108 A CB -1.064 17.913 19.000 -0.039 0.000 0.837 108 A HN 0.455 nan 8.150 nan 0.000 0.444 109 T N 0.320 114.880 114.554 0.011 0.000 2.904 109 T HA 0.100 4.447 4.350 -0.004 0.000 0.267 109 T C 2.185 176.891 174.700 0.011 0.000 1.059 109 T CA 1.228 63.353 62.100 0.042 0.000 1.137 109 T CB -0.358 68.550 68.868 0.066 0.000 0.879 109 T HN 0.544 nan 8.240 nan 0.000 0.467 110 A N 2.137 124.951 122.820 -0.010 0.000 1.845 110 A HA -0.051 4.266 4.320 -0.004 0.000 0.215 110 A C 2.163 179.706 177.584 -0.069 0.000 1.195 110 A CA 1.136 53.160 52.037 -0.022 0.000 0.616 110 A CB -0.779 18.213 19.000 -0.013 0.000 0.832 110 A HN 0.395 nan 8.150 nan 0.000 0.443 111 I N -0.347 120.136 120.570 -0.144 0.000 2.502 111 I HA -0.209 3.958 4.170 -0.004 0.000 0.258 111 I C 2.324 178.282 176.117 -0.265 0.000 1.172 111 I CA 1.170 62.322 61.300 -0.247 0.000 1.430 111 I CB -1.135 36.621 38.000 -0.406 0.000 1.086 111 I HN 0.385 nan 8.210 nan 0.000 0.440 112 L N 0.503 121.635 121.223 -0.152 0.000 1.982 112 L HA -0.140 4.197 4.340 -0.004 0.000 0.206 112 L C 2.715 179.600 176.870 0.025 0.000 1.078 112 L CA 2.000 56.871 54.840 0.052 0.000 0.749 112 L CB -0.949 41.219 42.059 0.182 0.000 0.894 112 L HN 0.056 nan 8.230 nan 0.000 0.436 113 S N -0.432 115.274 115.700 0.010 0.000 2.413 113 S HA -0.230 4.237 4.470 -0.004 0.000 0.237 113 S C 1.986 176.577 174.600 -0.015 0.000 1.044 113 S CA 1.504 59.704 58.200 -0.001 0.000 1.024 113 S CB -1.031 62.171 63.200 0.002 0.000 0.829 113 S HN 0.743 nan 8.310 nan 0.000 0.475 114 G N 1.612 110.395 108.800 -0.029 0.000 2.433 114 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.216 114 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.216 114 G C 1.332 176.215 174.900 -0.028 0.000 1.186 114 G CA 1.144 46.223 45.100 -0.035 0.000 0.779 114 G HN 0.701 nan 8.290 nan 0.000 0.543 115 I N -0.849 119.707 120.570 -0.023 0.000 2.244 115 I HA 0.117 4.284 4.170 -0.004 0.000 0.231 115 I C 0.923 177.024 176.117 -0.026 0.000 1.065 115 I CA 0.692 61.987 61.300 -0.009 0.000 1.358 115 I CB -1.381 36.640 38.000 0.035 0.000 1.130 115 I HN -0.166 nan 8.210 nan 0.000 0.411 116 T N 2.651 117.191 114.554 -0.023 0.000 2.734 116 T HA 0.161 4.509 4.350 -0.004 0.000 0.269 116 T C 0.671 175.334 174.700 -0.061 0.000 0.964 116 T CA 0.658 62.708 62.100 -0.084 0.000 1.226 116 T CB -0.429 68.398 68.868 -0.070 0.000 0.910 116 T HN 0.703 nan 8.240 nan 0.000 0.534 117 S N 0.115 115.773 115.700 -0.069 0.000 3.067 117 S HA 0.173 4.641 4.470 -0.004 0.000 0.253 117 S C 1.104 175.680 174.600 -0.040 0.000 0.942 117 S CA -0.152 58.023 58.200 -0.042 0.000 1.197 117 S CB 0.136 63.319 63.200 -0.028 0.000 1.143 117 S HN 0.602 nan 8.310 nan 0.000 0.638 118 S N 0.661 116.325 115.700 -0.060 0.000 2.733 118 S HA 0.399 4.867 4.470 -0.004 0.000 0.247 118 S C 0.426 175.007 174.600 -0.031 0.000 1.043 118 S CA -0.442 57.737 58.200 -0.035 0.000 1.066 118 S CB -0.471 62.714 63.200 -0.024 0.000 1.045 118 S HN 0.420 nan 8.310 nan 0.000 0.586 119 L N 4.084 125.269 121.223 -0.062 0.000 2.544 119 L HA 0.203 4.541 4.340 -0.004 0.000 0.240 119 L C 0.219 177.091 176.870 0.003 0.000 1.421 119 L CA 0.224 55.042 54.840 -0.036 0.000 1.206 119 L CB -1.083 40.932 42.059 -0.073 0.000 1.463 119 L HN 0.446 nan 8.230 nan 0.000 0.437 120 T N -3.209 111.353 114.554 0.014 0.000 3.250 120 T HA 0.483 4.831 4.350 -0.004 0.000 0.391 120 T C 0.703 175.417 174.700 0.023 0.000 1.502 120 T CA -0.406 61.704 62.100 0.017 0.000 1.320 120 T CB 1.474 70.347 68.868 0.009 0.000 1.102 120 T HN 0.332 nan 8.240 nan 0.000 0.610 121 G N 1.954 110.771 108.800 0.029 0.000 3.348 121 G HA2 0.189 4.146 3.960 -0.004 0.000 0.180 121 G HA3 0.189 4.146 3.960 -0.004 0.000 0.180 121 G C 0.322 175.236 174.900 0.023 0.000 1.915 121 G CA -0.780 44.337 45.100 0.028 0.000 0.937 121 G HN 0.594 nan 8.290 nan 0.000 0.564 122 N N 1.053 119.768 118.700 0.025 0.000 3.250 122 N HA 0.288 5.026 4.740 -0.004 0.000 0.307 122 N C 0.154 175.678 175.510 0.024 0.000 1.355 122 N CA -0.203 52.860 53.050 0.022 0.000 1.192 122 N CB 0.059 38.559 38.487 0.021 0.000 1.478 122 N HN 0.435 nan 8.380 nan 0.000 0.543 123 S N -0.003 115.710 115.700 0.023 0.000 3.332 123 S HA -0.164 4.304 4.470 -0.004 0.000 0.398 123 S C 0.501 175.114 174.600 0.022 0.000 1.174 123 S CA 0.003 58.216 58.200 0.022 0.000 0.953 123 S CB 0.711 63.920 63.200 0.015 0.000 0.664 123 S HN 0.440 nan 8.310 nan 0.000 0.491 124 L N 2.866 124.104 121.223 0.026 0.000 1.665 124 L HA 0.489 4.827 4.340 -0.004 0.000 0.152 124 L C 1.390 178.278 176.870 0.030 0.000 1.320 124 L CA 1.609 56.466 54.840 0.027 0.000 1.147 124 L CB -0.866 41.213 42.059 0.033 0.000 2.398 124 L HN 1.523 nan 8.230 nan 0.000 0.483 125 G N 1.864 110.687 108.800 0.038 0.000 2.182 125 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.248 125 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.248 125 G C 0.497 175.429 174.900 0.053 0.000 1.042 125 G CA 0.612 45.738 45.100 0.042 0.000 0.775 125 G HN 0.491 nan 8.290 nan 0.000 0.501 126 R N -0.201 120.333 120.500 0.056 0.000 2.629 126 R HA -0.108 4.230 4.340 -0.004 0.000 0.277 126 R C 0.890 177.232 176.300 0.069 0.000 0.977 126 R CA 1.038 57.175 56.100 0.061 0.000 1.093 126 R CB -0.003 30.336 30.300 0.066 0.000 0.925 126 R HN 0.624 nan 8.270 nan 0.000 0.434 127 N N 2.995 121.735 118.700 0.068 0.000 2.355 127 N HA -0.106 4.632 4.740 -0.004 0.000 0.282 127 N C 0.320 175.887 175.510 0.094 0.000 1.374 127 N CA 0.391 53.481 53.050 0.067 0.000 0.929 127 N CB 0.335 38.866 38.487 0.074 0.000 1.278 127 N HN 0.551 nan 8.380 nan 0.000 0.491 128 D N 2.628 123.089 120.400 0.101 0.000 2.357 128 D HA -0.208 4.430 4.640 -0.004 0.000 0.216 128 D C 0.655 177.024 176.300 0.114 0.000 0.973 128 D CA 1.385 55.455 54.000 0.117 0.000 0.912 128 D CB 0.182 41.071 40.800 0.149 0.000 0.900 128 D HN 0.509 nan 8.370 nan 0.000 0.501 129 L N -0.535 120.778 121.223 0.151 0.000 3.886 129 L HA 0.330 4.668 4.340 -0.004 0.000 0.194 129 L C 0.878 177.902 176.870 0.255 0.000 1.190 129 L CA -0.174 54.785 54.840 0.197 0.000 1.103 129 L CB -1.102 41.132 42.059 0.292 0.000 1.665 129 L HN -0.121 nan 8.230 nan 0.000 0.752 130 A N 1.319 124.401 122.820 0.438 0.000 2.509 130 A HA -0.026 4.292 4.320 -0.004 0.000 0.282 130 A C 0.324 178.000 177.584 0.153 0.000 1.159 130 A CA 1.089 53.306 52.037 0.301 0.000 0.863 130 A CB -0.664 18.406 19.000 0.116 0.000 1.029 130 A HN 0.641 nan 8.150 nan 0.000 0.542 131 D N 2.190 122.632 120.400 0.071 0.000 3.208 131 D HA 0.360 4.998 4.640 -0.004 0.000 0.281 131 D C 0.794 177.091 176.300 -0.006 0.000 1.328 131 D CA 1.314 55.377 54.000 0.105 0.000 1.102 131 D CB -0.180 40.679 40.800 0.099 0.000 1.267 131 D HN 1.412 nan 8.370 nan 0.000 0.405 132 G N 0.323 109.103 108.800 -0.034 0.000 3.347 132 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.597 132 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.597 132 G C 0.045 174.946 174.900 0.002 0.000 0.831 132 G CA 0.175 45.238 45.100 -0.062 0.000 0.778 132 G HN 0.641 nan 8.290 nan 0.000 0.459 133 V N 3.126 123.054 119.914 0.023 0.000 2.933 133 V HA 0.337 4.455 4.120 -0.004 0.000 0.374 133 V C 0.706 176.823 176.094 0.038 0.000 1.321 133 V CA 0.248 62.570 62.300 0.036 0.000 1.290 133 V CB -0.100 31.738 31.823 0.025 0.000 1.346 133 V HN 0.941 nan 8.190 nan 0.000 0.560 134 N N -0.809 117.910 118.700 0.032 0.000 3.157 134 N HA 0.485 5.223 4.740 -0.004 0.000 0.291 134 N C 0.317 175.839 175.510 0.020 0.000 1.515 134 N CA 0.000 53.074 53.050 0.040 0.000 0.807 134 N CB 2.256 40.782 38.487 0.064 0.000 1.672 134 N HN -0.117 nan 8.380 nan 0.000 0.592 135 S N -1.607 114.107 115.700 0.023 0.000 3.627 135 S HA 0.341 4.808 4.470 -0.004 0.000 0.190 135 S C 1.063 175.675 174.600 0.020 0.000 0.880 135 S CA 0.370 58.587 58.200 0.028 0.000 0.894 135 S CB -0.266 62.961 63.200 0.045 0.000 1.095 135 S HN 0.679 nan 8.310 nan 0.000 0.655 136 G N 0.848 109.661 108.800 0.022 0.000 2.939 136 G HA2 0.140 4.098 3.960 -0.004 0.000 0.216 136 G HA3 0.140 4.098 3.960 -0.004 0.000 0.216 136 G C 0.966 175.866 174.900 0.001 0.000 1.125 136 G CA -0.086 45.026 45.100 0.021 0.000 0.766 136 G HN 0.405 nan 8.290 nan 0.000 0.541 137 Q N 0.621 120.414 119.800 -0.011 0.000 2.096 137 Q HA -0.046 4.292 4.340 -0.004 0.000 0.204 137 Q C 2.695 178.643 176.000 -0.086 0.000 0.982 137 Q CA 1.285 57.058 55.803 -0.051 0.000 0.850 137 Q CB -0.437 28.275 28.738 -0.044 0.000 0.901 137 Q HN 0.365 nan 8.270 nan 0.000 0.422 138 G N 1.626 110.394 108.800 -0.052 0.000 2.550 138 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.222 138 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.222 138 G C 1.361 176.221 174.900 -0.067 0.000 1.113 138 G CA 1.044 46.107 45.100 -0.062 0.000 0.748 138 G HN 0.171 nan 8.290 nan 0.000 0.585 139 L N 0.502 121.720 121.223 -0.007 0.000 1.943 139 L HA -0.052 4.286 4.340 -0.004 0.000 0.215 139 L C 3.248 180.095 176.870 -0.038 0.000 1.074 139 L CA 1.537 56.389 54.840 0.020 0.000 0.759 139 L CB -1.251 40.833 42.059 0.042 0.000 0.888 139 L HN 0.311 nan 8.230 nan 0.000 0.433 140 G N 1.008 109.775 108.800 -0.055 0.000 2.491 140 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.218 140 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.218 140 G C 1.562 176.392 174.900 -0.116 0.000 1.180 140 G CA 1.302 46.359 45.100 -0.071 0.000 0.774 140 G HN 0.602 nan 8.290 nan 0.000 0.562 141 I N -0.203 120.261 120.570 -0.177 0.000 2.141 141 I HA -0.373 3.795 4.170 -0.004 0.000 0.243 141 I C 2.430 178.431 176.117 -0.194 0.000 1.035 141 I CA 2.959 64.123 61.300 -0.228 0.000 1.302 141 I CB -0.517 37.270 38.000 -0.356 0.000 1.006 141 I HN 0.424 nan 8.210 nan 0.000 0.413 142 E N 2.216 122.292 120.200 -0.206 0.000 2.107 142 E HA -0.225 4.122 4.350 -0.004 0.000 0.191 142 E C 2.403 178.925 176.600 -0.131 0.000 0.982 142 E CA 1.632 57.910 56.400 -0.203 0.000 0.809 142 E CB -0.479 29.050 29.700 -0.286 0.000 0.756 142 E HN 0.878 nan 8.360 nan 0.000 0.459 143 I N -0.961 119.554 120.570 -0.092 0.000 2.567 143 I HA -0.168 4.000 4.170 -0.004 0.000 0.257 143 I C 1.942 178.027 176.117 -0.053 0.000 1.184 143 I CA 1.064 62.337 61.300 -0.045 0.000 1.451 143 I CB -0.154 37.837 38.000 -0.014 0.000 1.089 143 I HN 0.054 nan 8.210 nan 0.000 0.441 144 I N 1.624 122.150 120.570 -0.073 0.000 2.703 144 I HA 0.034 4.202 4.170 -0.004 0.000 0.259 144 I C 2.676 178.748 176.117 -0.074 0.000 1.151 144 I CA 1.074 62.334 61.300 -0.066 0.000 1.470 144 I CB -0.528 37.429 38.000 -0.071 0.000 1.112 144 I HN 0.309 nan 8.210 nan 0.000 0.437 145 G N 0.072 108.813 108.800 -0.097 0.000 2.404 145 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.215 145 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.215 145 G C 1.657 176.495 174.900 -0.104 0.000 1.174 145 G CA 1.172 46.208 45.100 -0.108 0.000 0.780 145 G HN 0.221 nan 8.290 nan 0.000 0.537 146 T N 1.136 115.629 114.554 -0.101 0.000 3.007 146 T HA -0.047 4.301 4.350 -0.004 0.000 0.270 146 T C 2.183 176.836 174.700 -0.078 0.000 1.107 146 T CA 0.531 62.576 62.100 -0.091 0.000 1.118 146 T CB -0.154 68.673 68.868 -0.068 0.000 0.889 146 T HN 0.084 nan 8.240 nan 0.000 0.506 147 L N 2.285 123.467 121.223 -0.067 0.000 2.042 147 L HA -0.163 4.175 4.340 -0.004 0.000 0.210 147 L C 2.458 179.294 176.870 -0.057 0.000 1.076 147 L CA 1.890 56.695 54.840 -0.058 0.000 0.749 147 L CB -0.894 41.138 42.059 -0.045 0.000 0.893 147 L HN 0.478 nan 8.230 nan 0.000 0.432 148 Q N -1.620 118.145 119.800 -0.058 0.000 2.163 148 Q HA -0.142 4.196 4.340 -0.004 0.000 0.198 148 Q C 2.240 178.198 176.000 -0.070 0.000 0.954 148 Q CA 1.155 56.928 55.803 -0.051 0.000 0.851 148 Q CB -0.871 27.842 28.738 -0.042 0.000 0.928 148 Q HN 0.438 nan 8.270 nan 0.000 0.459 149 L N 1.825 123.000 121.223 -0.080 0.000 1.956 149 L HA -0.185 4.152 4.340 -0.004 0.000 0.216 149 L C 2.274 179.078 176.870 -0.109 0.000 1.073 149 L CA 1.848 56.635 54.840 -0.088 0.000 0.762 149 L CB -0.839 41.162 42.059 -0.095 0.000 0.889 149 L HN 0.089 nan 8.230 nan 0.000 0.433 150 V N -0.453 119.390 119.914 -0.118 0.000 2.469 150 V HA -0.267 3.851 4.120 -0.004 0.000 0.251 150 V C 2.579 178.554 176.094 -0.198 0.000 1.064 150 V CA 1.654 63.864 62.300 -0.150 0.000 1.066 150 V CB -0.816 30.924 31.823 -0.139 0.000 0.667 150 V HN 0.507 nan 8.190 nan 0.000 0.461 151 L N 1.073 122.197 121.223 -0.166 0.000 1.955 151 L HA -0.193 4.145 4.340 -0.004 0.000 0.213 151 L C 2.782 179.488 176.870 -0.273 0.000 1.072 151 L CA 2.672 57.394 54.840 -0.197 0.000 0.755 151 L CB -1.117 40.913 42.059 -0.049 0.000 0.888 151 L HN 0.647 nan 8.230 nan 0.000 0.432 152 C N -2.765 116.444 119.300 -0.153 0.000 2.413 152 C HA -0.116 4.342 4.460 -0.004 0.000 0.277 152 C C 2.556 177.445 174.990 -0.168 0.000 1.265 152 C CA 0.466 59.406 59.018 -0.130 0.000 1.752 152 C CB -1.758 25.938 27.740 -0.074 0.000 1.998 152 C HN 0.396 nan 8.230 nan 0.000 0.489 153 V N 1.288 121.099 119.914 -0.173 0.000 2.469 153 V HA -0.186 3.931 4.120 -0.004 0.000 0.251 153 V C 2.597 178.565 176.094 -0.210 0.000 1.064 153 V CA 2.375 64.575 62.300 -0.167 0.000 1.066 153 V CB -0.800 30.924 31.823 -0.164 0.000 0.667 153 V HN 0.639 nan 8.190 nan 0.000 0.461 154 L N -0.027 121.005 121.223 -0.318 0.000 2.298 154 L HA 0.332 4.670 4.340 -0.004 0.000 0.209 154 L C 2.355 178.974 176.870 -0.418 0.000 1.084 154 L CA 1.738 56.352 54.840 -0.375 0.000 0.816 154 L CB -0.752 41.021 42.059 -0.477 0.000 0.967 154 L HN 0.140 nan 8.230 nan 0.000 0.460 155 A N -0.640 121.868 122.820 -0.519 0.000 1.859 155 A HA -0.256 4.061 4.320 -0.004 0.000 0.217 155 A C 2.193 179.714 177.584 -0.105 0.000 1.198 155 A CA 2.643 54.513 52.037 -0.279 0.000 0.629 155 A CB -1.423 17.512 19.000 -0.107 0.000 0.830 155 A HN 0.475 nan 8.150 nan 0.000 0.446 156 T N 0.136 114.627 114.554 -0.105 0.000 2.802 156 T HA -0.198 4.150 4.350 -0.004 0.000 0.269 156 T C 1.920 176.591 174.700 -0.048 0.000 1.062 156 T CA 2.233 64.298 62.100 -0.059 0.000 1.133 156 T CB -0.720 68.111 68.868 -0.062 0.000 0.852 156 T HN 0.873 nan 8.240 nan 0.000 0.485 157 T N -0.977 113.533 114.554 -0.074 0.000 3.044 157 T HA 0.021 4.368 4.350 -0.004 0.000 0.255 157 T C 1.219 175.903 174.700 -0.027 0.000 1.073 157 T CA 0.527 62.596 62.100 -0.051 0.000 1.125 157 T CB -0.197 68.627 68.868 -0.073 0.000 0.908 157 T HN 0.136 nan 8.240 nan 0.000 0.480 158 D N 2.356 122.744 120.400 -0.020 0.000 2.440 158 D HA -0.217 4.421 4.640 -0.004 0.000 0.476 158 D C 2.164 178.471 176.300 0.012 0.000 1.144 158 D CA 1.956 55.962 54.000 0.011 0.000 1.398 158 D CB -0.294 40.535 40.800 0.048 0.000 1.516 158 D HN 0.426 nan 8.370 nan 0.000 0.512 159 R N -0.399 120.110 120.500 0.016 0.000 2.055 159 R HA 0.069 4.407 4.340 -0.004 0.000 0.228 159 R C 1.316 177.624 176.300 0.014 0.000 1.143 159 R CA 0.756 56.864 56.100 0.014 0.000 0.945 159 R CB -0.109 30.199 30.300 0.014 0.000 0.841 159 R HN 0.108 nan 8.270 nan 0.000 0.429 160 R N 1.253 121.761 120.500 0.012 0.000 2.349 160 R HA 0.190 4.527 4.340 -0.004 0.000 0.299 160 R C 0.089 176.399 176.300 0.017 0.000 1.027 160 R CA -0.309 55.800 56.100 0.015 0.000 0.958 160 R CB 0.957 31.264 30.300 0.013 0.000 1.047 160 R HN 0.063 nan 8.270 nan 0.000 0.468 161 R N 1.764 122.281 120.500 0.028 0.000 0.619 161 R HA 0.257 4.595 4.340 -0.004 0.000 0.051 161 R C 0.164 176.494 176.300 0.051 0.000 0.553 161 R CA -0.029 56.097 56.100 0.043 0.000 2.162 161 R CB -0.029 30.310 30.300 0.064 0.000 0.537 161 R HN 0.389 nan 8.270 nan 0.000 0.796 162 R N 2.210 122.761 120.500 0.086 0.000 2.486 162 R HA 0.071 4.409 4.340 -0.004 0.000 0.286 162 R C -0.818 175.493 176.300 0.019 0.000 0.999 162 R CA -0.638 55.506 56.100 0.073 0.000 0.993 162 R CB 0.902 31.295 30.300 0.155 0.000 1.084 162 R HN 0.597 nan 8.270 nan 0.000 0.487 163 D N 1.828 122.235 120.400 0.011 0.000 2.478 163 D HA -0.082 4.556 4.640 -0.004 0.000 0.234 163 D C 0.535 176.823 176.300 -0.020 0.000 1.154 163 D CA 0.262 54.260 54.000 -0.004 0.000 0.874 163 D CB 0.775 41.576 40.800 0.001 0.000 1.198 163 D HN 0.451 nan 8.370 nan 0.000 0.455 164 L N 0.829 122.043 121.223 -0.015 0.000 3.327 164 L HA 0.297 4.635 4.340 -0.004 0.000 0.299 164 L C 1.770 178.634 176.870 -0.011 0.000 1.201 164 L CA 0.223 55.053 54.840 -0.018 0.000 1.059 164 L CB 0.748 42.796 42.059 -0.018 0.000 1.488 164 L HN 0.643 nan 8.230 nan 0.000 0.609 165 G N -1.289 107.507 108.800 -0.007 0.000 3.079 165 G HA2 0.281 4.238 3.960 -0.004 0.000 0.233 165 G HA3 0.281 4.238 3.960 -0.004 0.000 0.233 165 G C 1.224 176.123 174.900 -0.002 0.000 1.062 165 G CA 0.480 45.578 45.100 -0.004 0.000 0.809 165 G HN 0.285 nan 8.290 nan 0.000 0.535 166 G N 1.145 109.944 108.800 -0.002 0.000 2.269 166 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.277 166 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.277 166 G C 1.594 176.494 174.900 0.001 0.000 1.008 166 G CA 1.636 46.736 45.100 -0.000 0.000 0.774 166 G HN 1.249 nan 8.290 nan 0.000 0.511 167 S N 0.040 115.740 115.700 0.000 0.000 2.344 167 S HA 0.097 4.565 4.470 -0.004 0.000 0.217 167 S C 2.763 177.362 174.600 -0.002 0.000 1.033 167 S CA 1.904 60.104 58.200 -0.000 0.000 1.017 167 S CB -0.924 62.275 63.200 -0.001 0.000 0.941 167 S HN 1.747 nan 8.310 nan 0.000 0.430 168 A N 3.631 126.449 122.820 -0.003 0.000 1.882 168 A HA -0.122 4.195 4.320 -0.004 0.000 0.220 168 A C 0.334 177.913 177.584 -0.007 0.000 1.253 168 A CA 2.278 54.310 52.037 -0.007 0.000 0.664 168 A CB -2.169 16.826 19.000 -0.008 0.000 0.838 168 A HN 0.529 nan 8.150 nan 0.000 0.460 169 P HA -0.160 nan 4.420 nan 0.000 0.216 169 P C 1.688 178.987 177.300 -0.002 0.000 1.153 169 P CA 1.628 64.727 63.100 -0.002 0.000 0.858 169 P CB -0.284 31.419 31.700 0.004 0.000 0.789 170 L N -2.735 118.489 121.223 0.001 0.000 2.046 170 L HA -0.088 4.250 4.340 -0.004 0.000 0.208 170 L C 2.250 179.121 176.870 0.001 0.000 1.077 170 L CA 2.230 57.071 54.840 0.003 0.000 0.747 170 L CB -2.040 40.021 42.059 0.003 0.000 0.896 170 L HN -0.164 nan 8.230 nan 0.000 0.432 171 A N 1.355 124.174 122.820 -0.002 0.000 1.836 171 A HA -0.186 4.131 4.320 -0.004 0.000 0.215 171 A C 2.300 179.881 177.584 -0.006 0.000 1.214 171 A CA 2.465 54.499 52.037 -0.005 0.000 0.636 171 A CB -1.233 17.762 19.000 -0.009 0.000 0.847 171 A HN 0.487 nan 8.150 nan 0.000 0.451 172 I N -0.101 120.460 120.570 -0.014 0.000 2.147 172 I HA -0.380 3.787 4.170 -0.004 0.000 0.245 172 I C 2.658 178.771 176.117 -0.007 0.000 1.059 172 I CA 1.584 62.871 61.300 -0.020 0.000 1.320 172 I CB -1.067 36.915 38.000 -0.030 0.000 1.021 172 I HN 0.488 nan 8.210 nan 0.000 0.415 173 G N 1.435 110.234 108.800 -0.001 0.000 2.491 173 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.218 173 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.218 173 G C 1.607 176.528 174.900 0.035 0.000 1.180 173 G CA 1.114 46.221 45.100 0.013 0.000 0.774 173 G HN 0.390 nan 8.290 nan 0.000 0.562 174 L N 0.913 122.151 121.223 0.025 0.000 2.201 174 L HA 0.005 4.343 4.340 -0.004 0.000 0.212 174 L C 3.018 179.909 176.870 0.035 0.000 1.105 174 L CA 1.082 55.941 54.840 0.031 0.000 0.775 174 L CB -0.540 41.530 42.059 0.018 0.000 0.913 174 L HN 0.369 nan 8.230 nan 0.000 0.440 175 S N 0.591 116.302 115.700 0.020 0.000 2.348 175 S HA -0.158 4.310 4.470 -0.004 0.000 0.221 175 S C 2.021 176.632 174.600 0.019 0.000 1.033 175 S CA 1.635 59.839 58.200 0.007 0.000 1.010 175 S CB -0.347 62.845 63.200 -0.013 0.000 0.891 175 S HN 0.174 nan 8.310 nan 0.000 0.442 176 V N 2.665 122.600 119.914 0.036 0.000 2.469 176 V HA -0.154 3.964 4.120 -0.004 0.000 0.251 176 V C 2.988 179.215 176.094 0.223 0.000 1.064 176 V CA 1.719 64.061 62.300 0.070 0.000 1.066 176 V CB -1.657 30.233 31.823 0.112 0.000 0.667 176 V HN 0.661 nan 8.190 nan 0.000 0.461 177 A N 0.124 123.077 122.820 0.221 0.000 1.908 177 A HA -0.224 4.093 4.320 -0.004 0.000 0.218 177 A C 2.178 179.905 177.584 0.237 0.000 1.181 177 A CA 2.133 54.331 52.037 0.267 0.000 0.627 177 A CB -0.605 18.455 19.000 0.100 0.000 0.818 177 A HN 0.462 nan 8.150 nan 0.000 0.445 178 L N 0.350 121.634 121.223 0.102 0.000 2.043 178 L HA -0.122 4.216 4.340 -0.004 0.000 0.212 178 L C 2.396 179.270 176.870 0.007 0.000 1.075 178 L CA 2.443 57.307 54.840 0.040 0.000 0.752 178 L CB -1.264 40.799 42.059 0.007 0.000 0.891 178 L HN 0.331 nan 8.230 nan 0.000 0.432 179 G N -1.533 107.233 108.800 -0.055 0.000 2.529 179 G HA2 -0.375 3.583 3.960 -0.004 0.000 0.219 179 G HA3 -0.375 3.583 3.960 -0.004 0.000 0.219 179 G C 1.332 176.117 174.900 -0.192 0.000 1.177 179 G CA 1.381 46.366 45.100 -0.192 0.000 0.773 179 G HN 0.643 nan 8.290 nan 0.000 0.573 180 H N 0.808 119.815 119.070 -0.105 0.000 2.353 180 H HA 0.026 4.580 4.556 -0.004 0.000 0.300 180 H C 2.635 177.897 175.328 -0.111 0.000 1.090 180 H CA 1.240 57.194 56.048 -0.156 0.000 1.327 180 H CB -0.541 29.088 29.762 -0.221 0.000 1.383 180 H HN 0.333 nan 8.280 nan 0.000 0.508 181 L N -0.256 121.011 121.223 0.073 0.000 2.034 181 L HA -0.240 4.097 4.340 -0.004 0.000 0.217 181 L C 2.312 179.190 176.870 0.014 0.000 1.077 181 L CA 1.382 56.238 54.840 0.026 0.000 0.769 181 L CB -0.750 41.322 42.059 0.021 0.000 0.890 181 L HN 0.230 nan 8.230 nan 0.000 0.435 182 L N 0.098 121.328 121.223 0.012 0.000 2.056 182 L HA 0.137 4.474 4.340 -0.004 0.000 0.202 182 L C 2.742 179.634 176.870 0.038 0.000 1.086 182 L CA 1.834 56.694 54.840 0.034 0.000 0.758 182 L CB -1.052 41.010 42.059 0.004 0.000 0.912 182 L HN 0.105 nan 8.230 nan 0.000 0.446 183 A N 0.172 122.964 122.820 -0.048 0.000 1.957 183 A HA -0.365 3.953 4.320 -0.004 0.000 0.224 183 A C 2.245 179.802 177.584 -0.046 0.000 1.287 183 A CA 2.736 54.713 52.037 -0.100 0.000 0.682 183 A CB -1.365 17.508 19.000 -0.212 0.000 0.833 183 A HN 0.554 nan 8.150 nan 0.000 0.482 184 I N 0.069 120.614 120.570 -0.043 0.000 2.043 184 I HA -0.301 3.867 4.170 -0.004 0.000 0.231 184 I C 2.165 178.279 176.117 -0.005 0.000 1.024 184 I CA 2.451 63.726 61.300 -0.042 0.000 1.309 184 I CB -0.602 37.362 38.000 -0.059 0.000 1.030 184 I HN 0.511 nan 8.210 nan 0.000 0.389 185 D N -0.824 119.566 120.400 -0.016 0.000 2.205 185 D HA -0.282 4.355 4.640 -0.004 0.000 0.190 185 D C 2.283 178.531 176.300 -0.087 0.000 1.002 185 D CA 2.187 56.125 54.000 -0.102 0.000 0.848 185 D CB -0.536 40.111 40.800 -0.255 0.000 0.975 185 D HN 0.436 nan 8.370 nan 0.000 0.449 186 Y N 0.319 120.586 120.300 -0.055 0.000 2.002 186 Y HA -0.179 4.369 4.550 -0.004 0.000 0.268 186 Y C 1.244 177.113 175.900 -0.052 0.000 1.177 186 Y CA 1.619 59.687 58.100 -0.053 0.000 1.111 186 Y CB -1.049 37.372 38.460 -0.066 0.000 0.952 186 Y HN 0.116 nan 8.280 nan 0.000 0.491 187 T N -2.199 112.424 114.554 0.115 0.000 3.109 187 T HA 0.571 4.918 4.350 -0.004 0.000 0.311 187 T C 0.135 174.829 174.700 -0.011 0.000 1.011 187 T CA -0.513 61.612 62.100 0.043 0.000 1.026 187 T CB 1.126 70.012 68.868 0.030 0.000 1.047 187 T HN 0.540 nan 8.240 nan 0.000 0.448 188 G N 1.676 110.479 108.800 0.005 0.000 3.121 188 G HA2 0.084 4.041 3.960 -0.004 0.000 0.225 188 G HA3 0.084 4.041 3.960 -0.004 0.000 0.225 188 G C 0.967 175.798 174.900 -0.115 0.000 1.199 188 G CA -0.142 44.938 45.100 -0.033 0.000 0.855 188 G HN 2.044 nan 8.290 nan 0.000 0.557 189 C N 1.221 120.422 119.300 -0.165 0.000 2.334 189 C HA 0.498 4.956 4.460 -0.004 0.000 0.395 189 C C 1.067 175.923 174.990 -0.224 0.000 1.507 189 C CA -0.461 58.419 59.018 -0.230 0.000 1.494 189 C CB -0.860 26.711 27.740 -0.281 0.000 2.509 189 C HN 1.402 nan 8.230 nan 0.000 0.599 190 G N 4.652 113.276 108.800 -0.293 0.000 3.003 190 G HA2 0.585 4.542 3.960 -0.004 0.000 0.293 190 G HA3 0.585 4.542 3.960 -0.004 0.000 0.293 190 G C -0.431 174.318 174.900 -0.253 0.000 1.553 190 G CA -0.250 44.675 45.100 -0.292 0.000 1.078 190 G HN 1.209 nan 8.290 nan 0.000 0.550 191 I N 1.027 121.483 120.570 -0.190 0.000 4.453 191 I HA 0.360 4.528 4.170 -0.004 0.000 0.342 191 I C -0.862 175.189 176.117 -0.109 0.000 1.341 191 I CA -0.156 61.045 61.300 -0.165 0.000 1.217 191 I CB 0.618 38.475 38.000 -0.239 0.000 1.545 191 I HN 0.343 nan 8.210 nan 0.000 0.557 192 N N 0.780 119.428 118.700 -0.086 0.000 2.455 192 N HA 0.318 5.055 4.740 -0.004 0.000 0.285 192 N C -2.576 172.864 175.510 -0.116 0.000 1.080 192 N CA -1.027 51.977 53.050 -0.078 0.000 0.932 192 N CB 2.522 41.038 38.487 0.048 0.000 1.610 192 N HN -0.241 nan 8.380 nan 0.000 0.493 193 P HA -0.071 nan 4.420 nan 0.000 0.213 193 P C 1.083 178.318 177.300 -0.108 0.000 1.170 193 P CA 1.950 64.825 63.100 -0.375 0.000 0.898 193 P CB 0.294 31.611 31.700 -0.638 0.000 0.787 194 A N 1.056 123.876 122.820 0.000 0.000 1.869 194 A HA -0.306 4.012 4.320 -0.004 0.000 0.218 194 A C 2.342 180.023 177.584 0.162 0.000 1.203 194 A CA 2.643 54.752 52.037 0.121 0.000 0.638 194 A CB -1.545 17.520 19.000 0.109 0.000 0.831 194 A HN 0.100 nan 8.150 nan 0.000 0.450 195 R N 0.431 121.021 120.500 0.151 0.000 2.174 195 R HA -0.171 4.166 4.340 -0.004 0.000 0.253 195 R C 1.789 178.178 176.300 0.147 0.000 1.165 195 R CA 2.509 58.704 56.100 0.158 0.000 0.984 195 R CB -1.260 29.156 30.300 0.193 0.000 0.873 195 R HN 0.464 nan 8.270 nan 0.000 0.456 196 S N 0.524 116.304 115.700 0.134 0.000 2.325 196 S HA -0.002 4.466 4.470 -0.004 0.000 0.214 196 S C 1.680 176.403 174.600 0.204 0.000 1.031 196 S CA 0.988 59.270 58.200 0.136 0.000 0.972 196 S CB -0.557 62.663 63.200 0.033 0.000 0.908 196 S HN 0.303 nan 8.310 nan 0.000 0.453 197 F N 2.279 122.376 119.950 0.245 0.000 2.039 197 F HA -0.251 4.274 4.527 -0.004 0.000 0.296 197 F C 2.647 178.537 175.800 0.149 0.000 1.119 197 F CA 1.734 59.887 58.000 0.255 0.000 1.211 197 F CB -1.177 37.983 39.000 0.266 0.000 0.956 197 F HN 0.334 nan 8.300 nan 0.000 0.496 198 G N -1.119 107.884 108.800 0.338 0.000 2.545 198 G HA2 -0.388 3.570 3.960 -0.004 0.000 0.222 198 G HA3 -0.388 3.570 3.960 -0.004 0.000 0.222 198 G C 1.684 176.670 174.900 0.143 0.000 1.126 198 G CA 1.645 46.868 45.100 0.205 0.000 0.754 198 G HN 0.524 nan 8.290 nan 0.000 0.583 199 S N 0.856 116.627 115.700 0.118 0.000 2.371 199 S HA 0.287 4.754 4.470 -0.004 0.000 0.224 199 S C 2.604 177.236 174.600 0.054 0.000 1.029 199 S CA 1.310 59.556 58.200 0.078 0.000 0.978 199 S CB -0.414 62.829 63.200 0.071 0.000 0.833 199 S HN 0.634 nan 8.310 nan 0.000 0.466 200 A N 1.742 124.572 122.820 0.017 0.000 1.969 200 A HA 0.141 4.458 4.320 -0.004 0.000 0.218 200 A C 2.273 179.972 177.584 0.192 0.000 1.169 200 A CA 1.221 53.272 52.037 0.023 0.000 0.635 200 A CB -1.210 17.644 19.000 -0.244 0.000 0.810 200 A HN 0.427 nan 8.150 nan 0.000 0.445 201 V N 0.507 120.516 119.914 0.158 0.000 2.571 201 V HA -0.347 3.771 4.120 -0.004 0.000 0.264 201 V C 2.180 178.358 176.094 0.139 0.000 1.121 201 V CA 1.943 64.359 62.300 0.194 0.000 1.127 201 V CB -0.843 31.104 31.823 0.206 0.000 0.695 201 V HN 0.524 nan 8.190 nan 0.000 0.477 202 I N -0.134 120.492 120.570 0.093 0.000 2.641 202 I HA 0.062 4.230 4.170 -0.004 0.000 0.232 202 I C 1.014 177.113 176.117 -0.029 0.000 1.060 202 I CA 1.796 63.118 61.300 0.036 0.000 1.417 202 I CB -0.866 37.151 38.000 0.028 0.000 1.227 202 I HN 0.491 nan 8.210 nan 0.000 0.434 203 T N 0.308 114.825 114.554 -0.061 0.000 3.089 203 T HA 0.403 4.751 4.350 -0.004 0.000 0.340 203 T C -0.704 173.899 174.700 -0.162 0.000 1.008 203 T CA -0.618 61.380 62.100 -0.169 0.000 1.096 203 T CB -0.001 68.805 68.868 -0.102 0.000 1.024 203 T HN 0.347 nan 8.240 nan 0.000 0.477 204 H N 0.871 119.906 119.070 -0.058 0.000 2.724 204 H HA 0.581 5.135 4.556 -0.004 0.000 0.278 204 H C 0.435 175.757 175.328 -0.010 0.000 1.159 204 H CA -1.158 54.835 56.048 -0.092 0.000 1.254 204 H CB 0.265 29.899 29.762 -0.214 0.000 1.412 204 H HN 0.225 nan 8.280 nan 0.000 0.488 205 N N 1.972 120.688 118.700 0.027 0.000 2.467 205 N HA 0.031 4.769 4.740 -0.004 0.000 0.184 205 N C -0.928 174.499 175.510 -0.139 0.000 1.106 205 N CA 0.182 53.187 53.050 -0.074 0.000 0.892 205 N CB 0.136 38.507 38.487 -0.192 0.000 0.969 205 N HN 0.438 nan 8.380 nan 0.000 0.454 206 F N 0.142 120.203 119.950 0.184 0.000 2.436 206 F HA 0.172 4.697 4.527 -0.004 0.000 0.340 206 F C 1.630 177.501 175.800 0.119 0.000 1.113 206 F CA -0.969 57.119 58.000 0.147 0.000 1.022 206 F CB 1.411 40.469 39.000 0.096 0.000 1.128 206 F HN -0.093 nan 8.300 nan 0.000 0.466 207 S N 1.176 117.027 115.700 0.253 0.000 2.493 207 S HA -0.204 4.264 4.470 -0.004 0.000 0.243 207 S C 1.496 176.114 174.600 0.030 0.000 0.991 207 S CA 1.423 59.686 58.200 0.106 0.000 0.957 207 S CB -0.757 62.511 63.200 0.114 0.000 0.756 207 S HN 0.838 nan 8.310 nan 0.000 0.521 208 N N 2.220 120.960 118.700 0.068 0.000 2.022 208 N HA -0.231 4.506 4.740 -0.004 0.000 0.194 208 N C 1.958 176.901 175.510 -0.946 0.000 1.057 208 N CA 1.410 54.319 53.050 -0.235 0.000 0.849 208 N CB -0.441 37.930 38.487 -0.193 0.000 1.044 208 N HN 0.748 nan 8.380 nan 0.000 0.424 209 H N -1.788 116.531 119.070 -1.253 0.000 2.536 209 H HA -0.187 4.367 4.556 -0.004 0.000 0.295 209 H C 0.584 175.383 175.328 -0.882 0.000 1.103 209 H CA 1.243 56.312 56.048 -1.631 0.000 1.194 209 H CB -0.619 28.787 29.762 -0.593 0.000 1.348 209 H HN 0.553 nan 8.280 nan 0.000 0.563 210 W N 0.097 121.062 121.300 -0.558 0.000 2.904 210 W HA 0.371 5.028 4.660 -0.004 0.000 0.265 210 W C 2.352 178.889 176.519 0.030 0.000 1.138 210 W CA -0.455 56.814 57.345 -0.126 0.000 1.455 210 W CB 0.137 29.483 29.460 -0.190 0.000 0.924 210 W HN -0.019 nan 8.180 nan 0.000 0.619 211 I N 0.316 120.937 120.570 0.084 0.000 2.700 211 I HA -0.281 3.887 4.170 -0.004 0.000 0.261 211 I C 1.844 178.126 176.117 0.274 0.000 1.219 211 I CA 0.859 62.248 61.300 0.147 0.000 1.463 211 I CB -0.371 37.698 38.000 0.115 0.000 1.092 211 I HN -0.100 nan 8.210 nan 0.000 0.452 212 F N 0.129 120.098 119.950 0.032 0.000 2.084 212 F HA -0.224 4.300 4.527 -0.004 0.000 0.296 212 F C 2.324 178.178 175.800 0.090 0.000 1.111 212 F CA 0.827 58.827 58.000 -0.000 0.000 1.224 212 F CB -1.405 37.537 39.000 -0.097 0.000 0.991 212 F HN 0.242 nan 8.300 nan 0.000 0.471 213 W N 1.667 122.964 121.300 -0.005 0.000 2.289 213 W HA -0.284 4.373 4.660 -0.004 0.000 0.328 213 W C 2.453 179.046 176.519 0.123 0.000 1.241 213 W CA 2.295 59.631 57.345 -0.015 0.000 1.221 213 W CB -0.331 29.116 29.460 -0.022 0.000 1.175 213 W HN -0.109 nan 8.180 nan 0.000 0.457 214 V N 0.957 120.975 119.914 0.174 0.000 2.418 214 V HA -0.300 3.817 4.120 -0.004 0.000 0.258 214 V C 1.972 178.160 176.094 0.156 0.000 1.088 214 V CA 2.192 64.457 62.300 -0.058 0.000 1.091 214 V CB -2.351 29.432 31.823 -0.067 0.000 0.669 214 V HN 0.460 nan 8.190 nan 0.000 0.461 215 G N 0.906 109.840 108.800 0.224 0.000 2.666 215 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.215 215 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.215 215 G C 0.003 175.034 174.900 0.220 0.000 1.294 215 G CA 1.324 46.532 45.100 0.179 0.000 0.811 215 G HN 0.558 nan 8.290 nan 0.000 0.594 216 P HA -0.221 nan 4.420 nan 0.000 0.219 216 P C 1.647 179.159 177.300 0.353 0.000 1.158 216 P CA 1.242 64.502 63.100 0.266 0.000 0.895 216 P CB -0.200 31.667 31.700 0.279 0.000 0.792 217 F N 1.041 121.266 119.950 0.460 0.000 2.026 217 F HA -0.220 4.305 4.527 -0.004 0.000 0.296 217 F C 2.231 178.074 175.800 0.071 0.000 1.133 217 F CA 1.723 59.868 58.000 0.241 0.000 1.188 217 F CB -1.026 37.779 39.000 -0.325 0.000 0.968 217 F HN -0.201 nan 8.300 nan 0.000 0.476 218 I N -1.032 119.645 120.570 0.179 0.000 2.264 218 I HA -0.117 4.050 4.170 -0.004 0.000 0.248 218 I C 2.409 178.502 176.117 -0.039 0.000 1.111 218 I CA 1.732 63.062 61.300 0.050 0.000 1.382 218 I CB -1.971 36.104 38.000 0.124 0.000 1.060 218 I HN 0.264 nan 8.210 nan 0.000 0.418 219 G N 1.338 110.138 108.800 -0.001 0.000 2.421 219 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.216 219 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.216 219 G C 1.656 176.511 174.900 -0.074 0.000 1.171 219 G CA 0.849 45.933 45.100 -0.027 0.000 0.775 219 G HN 0.552 nan 8.290 nan 0.000 0.543 220 G N 0.633 109.371 108.800 -0.102 0.000 2.484 220 G HA2 0.194 4.152 3.960 -0.004 0.000 0.218 220 G HA3 0.194 4.152 3.960 -0.004 0.000 0.218 220 G C 1.913 176.649 174.900 -0.274 0.000 1.130 220 G CA 1.339 46.340 45.100 -0.164 0.000 0.784 220 G HN 0.618 nan 8.290 nan 0.000 0.543 221 A N 0.896 123.487 122.820 -0.383 0.000 1.845 221 A HA 0.100 4.418 4.320 -0.004 0.000 0.215 221 A C 2.275 179.748 177.584 -0.186 0.000 1.195 221 A CA 1.127 52.911 52.037 -0.422 0.000 0.616 221 A CB -0.460 18.300 19.000 -0.399 0.000 0.832 221 A HN 0.313 nan 8.150 nan 0.000 0.443 222 L N -0.556 120.603 121.223 -0.107 0.000 2.376 222 L HA -0.036 4.302 4.340 -0.004 0.000 0.219 222 L C 2.841 179.689 176.870 -0.036 0.000 1.133 222 L CA 0.606 55.424 54.840 -0.037 0.000 0.816 222 L CB -0.311 41.744 42.059 -0.007 0.000 0.933 222 L HN 0.431 nan 8.230 nan 0.000 0.449 223 A N -0.359 122.416 122.820 -0.075 0.000 1.898 223 A HA -0.118 4.199 4.320 -0.004 0.000 0.216 223 A C 2.211 179.768 177.584 -0.045 0.000 1.181 223 A CA 1.807 53.808 52.037 -0.061 0.000 0.620 223 A CB -0.567 18.379 19.000 -0.090 0.000 0.819 223 A HN 0.192 nan 8.150 nan 0.000 0.442 224 V N -0.415 119.451 119.914 -0.080 0.000 2.951 224 V HA -0.084 4.033 4.120 -0.004 0.000 0.255 224 V C 2.336 178.413 176.094 -0.028 0.000 1.088 224 V CA 1.318 63.586 62.300 -0.054 0.000 1.109 224 V CB -0.438 31.326 31.823 -0.099 0.000 0.724 224 V HN 0.565 nan 8.190 nan 0.000 0.471 225 L N 1.387 122.594 121.223 -0.027 0.000 2.093 225 L HA -0.073 4.265 4.340 -0.004 0.000 0.208 225 L C 2.181 179.076 176.870 0.042 0.000 1.085 225 L CA 2.102 56.960 54.840 0.030 0.000 0.755 225 L CB -0.447 41.643 42.059 0.051 0.000 0.904 225 L HN 0.472 nan 8.230 nan 0.000 0.435 226 I N -4.174 116.370 120.570 -0.044 0.000 2.876 226 I HA -0.119 4.049 4.170 -0.004 0.000 0.264 226 I C 2.161 177.846 176.117 -0.721 0.000 1.204 226 I CA 0.962 62.057 61.300 -0.341 0.000 1.485 226 I CB -0.676 37.287 38.000 -0.062 0.000 1.103 226 I HN 0.168 nan 8.210 nan 0.000 0.446 227 Y N 1.979 122.041 120.300 -0.397 0.000 2.475 227 Y HA -0.094 4.454 4.550 -0.003 0.000 0.289 227 Y C 2.142 177.851 175.900 -0.319 0.000 1.121 227 Y CA 1.304 59.195 58.100 -0.348 0.000 1.257 227 Y CB 0.039 38.372 38.460 -0.212 0.000 1.026 227 Y HN 0.254 nan 8.280 nan 0.000 0.555 228 D N -0.141 120.164 120.400 -0.160 0.000 2.085 228 D HA -0.201 4.437 4.640 -0.004 0.000 0.199 228 D C 1.989 178.226 176.300 -0.105 0.000 0.981 228 D CA 1.621 55.575 54.000 -0.078 0.000 0.834 228 D CB -0.570 40.231 40.800 0.001 0.000 0.992 228 D HN 0.313 nan 8.370 nan 0.000 0.457 229 F N 0.582 120.503 119.950 -0.049 0.000 2.373 229 F HA -0.078 4.447 4.527 -0.003 0.000 0.300 229 F C 1.823 177.566 175.800 -0.096 0.000 1.080 229 F CA 0.303 58.267 58.000 -0.060 0.000 1.417 229 F CB -0.761 38.209 39.000 -0.050 0.000 1.070 229 F HN -0.068 nan 8.300 nan 0.000 0.546 230 I N 0.576 120.807 120.570 -0.564 0.000 2.145 230 I HA -0.167 4.001 4.170 -0.004 0.000 0.244 230 I C 0.500 176.521 176.117 -0.161 0.000 1.075 230 I CA 1.307 62.342 61.300 -0.442 0.000 1.332 230 I CB -0.931 36.626 38.000 -0.739 0.000 1.033 230 I HN 0.387 nan 8.210 nan 0.000 0.410 231 L N -0.705 120.440 121.223 -0.129 0.000 2.949 231 L HA 0.429 4.767 4.340 -0.004 0.000 0.258 231 L C -0.286 176.566 176.870 -0.030 0.000 0.941 231 L CA -0.499 54.311 54.840 -0.050 0.000 1.053 231 L CB 0.769 42.799 42.059 -0.049 0.000 1.550 231 L HN 0.091 nan 8.230 nan 0.000 0.493 232 A N 5.562 128.382 122.820 0.000 0.000 2.540 232 A HA 0.382 4.700 4.320 -0.004 0.000 0.268 232 A C -1.612 175.977 177.584 0.008 0.000 1.061 232 A CA -0.065 51.978 52.037 0.010 0.000 0.821 232 A CB -1.444 17.567 19.000 0.019 0.000 0.970 232 A HN 0.679 nan 8.150 nan 0.000 0.524 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P CA 0.000 63.106 63.100 0.011 0.000 0.800 233 P CB 0.000 31.707 31.700 0.011 0.000 0.726