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 2hur_1_D DATA FIRST_RESID 2 DATA SEQUENCE AIERTFSIIK PNAVAKNVIG NIFARFEAAG FKIVGTKMLH LTVEQARGFY DATA SEQUENCE AEHDGKPFFD GLVEFMTSGP IVVSVLEGEN AVQRHRDLLG ATNPANALAG DATA SEQUENCE TLRADYADSL TENGTHGSDS VESAAREIAY FFGEGEVCPR TR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 I N 1.467 122.031 120.570 -0.011 0.000 2.533 3 I HA 0.277 4.448 4.170 0.002 0.000 0.284 3 I C 0.320 176.435 176.117 -0.003 0.000 1.109 3 I CA 0.643 61.934 61.300 -0.014 0.000 1.412 3 I CB 0.533 38.522 38.000 -0.018 0.000 1.396 3 I HN 0.647 nan 8.210 nan 0.000 0.543 4 E N 6.385 126.588 120.200 0.005 0.000 2.410 4 E HA 0.624 4.976 4.350 0.002 0.000 0.269 4 E C -0.992 175.617 176.600 0.015 0.000 0.937 4 E CA -1.141 55.269 56.400 0.017 0.000 0.793 4 E CB 2.159 31.879 29.700 0.033 0.000 1.314 4 E HN 0.451 nan 8.360 nan 0.000 0.447 5 R N 0.374 120.882 120.500 0.015 0.000 2.599 5 R HA 0.532 4.873 4.340 0.002 0.000 0.295 5 R C -0.836 175.475 176.300 0.018 0.000 0.963 5 R CA -0.514 55.583 56.100 -0.005 0.000 0.883 5 R CB 2.289 32.577 30.300 -0.019 0.000 1.171 5 R HN 0.400 nan 8.270 nan 0.000 0.450 6 T N 1.538 116.081 114.554 -0.019 0.000 2.901 6 T HA 0.512 4.864 4.350 0.002 0.000 0.293 6 T C -1.517 173.204 174.700 0.035 0.000 1.084 6 T CA -0.554 61.566 62.100 0.033 0.000 1.008 6 T CB 1.007 69.891 68.868 0.028 0.000 1.170 6 T HN 0.370 nan 8.240 nan 0.000 0.509 7 F N 2.157 122.110 119.950 0.005 0.000 2.421 7 F HA 0.682 5.210 4.527 0.002 0.000 0.337 7 F C 0.047 175.903 175.800 0.094 0.000 1.105 7 F CA -0.315 57.724 58.000 0.066 0.000 1.049 7 F CB 1.502 40.649 39.000 0.244 0.000 1.139 7 F HN 0.475 nan 8.300 nan 0.000 0.479 8 S N 6.454 121.745 115.700 -0.682 0.000 2.526 8 S HA 0.753 5.225 4.470 0.002 0.000 0.293 8 S C -1.146 173.114 174.600 -0.567 0.000 1.092 8 S CA -0.608 57.351 58.200 -0.401 0.000 0.980 8 S CB 0.954 63.954 63.200 -0.333 0.000 1.048 8 S HN 0.587 nan 8.310 nan 0.000 0.483 9 I N 4.230 124.722 120.570 -0.129 0.000 2.498 9 I HA 0.464 4.635 4.170 0.002 0.000 0.290 9 I C -0.882 175.264 176.117 0.049 0.000 1.032 9 I CA -0.699 60.548 61.300 -0.087 0.000 1.073 9 I CB 2.006 40.038 38.000 0.053 0.000 1.251 9 I HN 0.564 nan 8.210 nan 0.000 0.426 10 I N 6.344 126.911 120.570 -0.005 0.000 2.307 10 I HA 0.272 4.443 4.170 0.002 0.000 0.289 10 I C 0.194 176.285 176.117 -0.043 0.000 1.021 10 I CA -0.591 60.700 61.300 -0.016 0.000 1.224 10 I CB 0.891 38.835 38.000 -0.094 0.000 1.376 10 I HN 0.499 nan 8.210 nan 0.000 0.470 11 K N 6.934 127.343 120.400 0.014 0.000 2.149 11 K HA 0.178 4.500 4.320 0.002 0.000 0.245 11 K C -1.601 174.947 176.600 -0.087 0.000 1.024 11 K CA -1.235 55.049 56.287 -0.006 0.000 0.899 11 K CB 0.244 32.845 32.500 0.169 0.000 1.038 11 K HN 0.212 nan 8.250 nan 0.000 0.496 12 P HA -0.264 nan 4.420 nan 0.000 0.216 12 P C 0.687 177.940 177.300 -0.079 0.000 1.154 12 P CA 1.509 64.452 63.100 -0.263 0.000 0.865 12 P CB -0.008 31.379 31.700 -0.521 0.000 0.789 13 N N -0.164 118.597 118.700 0.101 0.000 2.188 13 N HA -0.111 4.631 4.740 0.002 0.000 0.184 13 N C 1.629 177.169 175.510 0.051 0.000 1.018 13 N CA 1.811 54.946 53.050 0.141 0.000 0.858 13 N CB -1.137 37.499 38.487 0.248 0.000 0.989 13 N HN 0.076 nan 8.380 nan 0.000 0.426 14 A N 1.171 124.008 122.820 0.028 0.000 1.897 14 A HA 0.084 4.406 4.320 0.002 0.000 0.215 14 A C 2.577 180.098 177.584 -0.105 0.000 1.181 14 A CA 1.061 53.072 52.037 -0.044 0.000 0.620 14 A CB -0.732 18.226 19.000 -0.069 0.000 0.821 14 A HN 0.138 nan 8.150 nan 0.000 0.443 15 V N -0.016 119.830 119.914 -0.112 0.000 2.295 15 V HA -0.251 3.870 4.120 0.002 0.000 0.246 15 V C 3.037 179.067 176.094 -0.107 0.000 1.049 15 V CA 1.943 64.160 62.300 -0.139 0.000 1.024 15 V CB -1.084 30.648 31.823 -0.152 0.000 0.648 15 V HN 0.596 nan 8.190 nan 0.000 0.447 16 A N -0.704 122.069 122.820 -0.078 0.000 2.019 16 A HA -0.194 4.127 4.320 0.002 0.000 0.219 16 A C 2.146 179.705 177.584 -0.041 0.000 1.164 16 A CA 1.517 53.522 52.037 -0.054 0.000 0.644 16 A CB -0.355 18.626 19.000 -0.031 0.000 0.805 16 A HN 0.559 nan 8.150 nan 0.000 0.449 17 K N -0.250 120.126 120.400 -0.040 0.000 2.444 17 K HA 0.033 4.355 4.320 0.002 0.000 0.193 17 K C -0.393 176.174 176.600 -0.054 0.000 1.024 17 K CA 0.141 56.412 56.287 -0.028 0.000 1.077 17 K CB 0.037 32.537 32.500 -0.001 0.000 0.833 17 K HN 0.466 nan 8.250 nan 0.000 0.517 18 N N 0.963 119.612 118.700 -0.086 0.000 2.727 18 N HA -0.120 4.621 4.740 0.002 0.000 0.251 18 N C 0.073 175.501 175.510 -0.138 0.000 1.040 18 N CA 1.040 54.025 53.050 -0.108 0.000 0.712 18 N CB -1.494 36.948 38.487 -0.075 0.000 0.912 18 N HN 0.184 nan 8.380 nan 0.000 0.545 19 V N -3.073 116.719 119.914 -0.203 0.000 3.085 19 V HA 0.284 4.406 4.120 0.002 0.000 0.345 19 V C 1.812 177.665 176.094 -0.403 0.000 1.397 19 V CA -0.273 61.851 62.300 -0.293 0.000 1.165 19 V CB -0.211 31.371 31.823 -0.402 0.000 1.153 19 V HN 0.244 nan 8.190 nan 0.000 0.495 20 I N 2.051 122.398 120.570 -0.371 0.000 2.163 20 I HA -0.098 4.073 4.170 0.002 0.000 0.243 20 I C 2.710 178.489 176.117 -0.562 0.000 1.085 20 I CA 2.210 63.196 61.300 -0.523 0.000 1.347 20 I CB -0.687 37.001 38.000 -0.521 0.000 1.044 20 I HN 0.478 nan 8.210 nan 0.000 0.408 21 G N 0.614 109.199 108.800 -0.358 0.000 2.421 21 G HA2 -0.268 3.694 3.960 0.002 0.000 0.216 21 G HA3 -0.268 3.694 3.960 0.002 0.000 0.216 21 G C 1.382 176.182 174.900 -0.167 0.000 1.171 21 G CA 1.139 46.111 45.100 -0.213 0.000 0.775 21 G HN 0.450 nan 8.290 nan 0.000 0.543 22 N N 0.081 118.660 118.700 -0.201 0.000 2.104 22 N HA -0.077 4.665 4.740 0.002 0.000 0.190 22 N C 2.172 177.542 175.510 -0.232 0.000 1.024 22 N CA 0.889 53.844 53.050 -0.158 0.000 0.853 22 N CB -0.148 38.254 38.487 -0.142 0.000 1.008 22 N HN 0.325 nan 8.380 nan 0.000 0.424 23 I N 0.225 120.540 120.570 -0.424 0.000 2.202 23 I HA -0.237 3.935 4.170 0.002 0.000 0.242 23 I C 1.748 177.493 176.117 -0.620 0.000 1.091 23 I CA 1.115 62.084 61.300 -0.552 0.000 1.368 23 I CB -0.304 37.330 38.000 -0.610 0.000 1.058 23 I HN 0.154 nan 8.210 nan 0.000 0.410 24 F N 0.858 120.474 119.950 -0.556 0.000 2.161 24 F HA -0.276 4.252 4.527 0.001 0.000 0.300 24 F C 2.687 178.383 175.800 -0.175 0.000 1.089 24 F CA 0.594 58.386 58.000 -0.345 0.000 1.282 24 F CB -0.233 38.695 39.000 -0.119 0.000 1.010 24 F HN 0.091 nan 8.300 nan 0.000 0.485 25 A N 0.169 123.020 122.820 0.052 0.000 1.933 25 A HA -0.171 4.151 4.320 0.002 0.000 0.218 25 A C 2.185 179.803 177.584 0.056 0.000 1.175 25 A CA 1.082 53.152 52.037 0.055 0.000 0.628 25 A CB -0.451 18.568 19.000 0.031 0.000 0.814 25 A HN 0.168 nan 8.150 nan 0.000 0.444 26 R N -0.887 119.607 120.500 -0.009 0.000 2.075 26 R HA -0.041 4.300 4.340 0.002 0.000 0.232 26 R C 1.931 178.368 176.300 0.228 0.000 1.126 26 R CA 1.322 57.461 56.100 0.066 0.000 0.963 26 R CB -0.958 29.354 30.300 0.020 0.000 0.858 26 R HN 0.729 nan 8.270 nan 0.000 0.435 27 F N 1.231 121.261 119.950 0.133 0.000 2.102 27 F HA -0.185 4.343 4.527 0.002 0.000 0.298 27 F C 2.379 178.324 175.800 0.242 0.000 1.105 27 F CA 0.872 58.959 58.000 0.146 0.000 1.239 27 F CB -0.141 38.827 39.000 -0.052 0.000 0.991 27 F HN 0.136 nan 8.300 nan 0.000 0.474 28 E N 0.441 120.834 120.200 0.321 0.000 2.106 28 E HA -0.162 4.189 4.350 0.002 0.000 0.192 28 E C 2.276 178.965 176.600 0.148 0.000 0.984 28 E CA 0.830 57.346 56.400 0.193 0.000 0.806 28 E CB -0.232 29.536 29.700 0.113 0.000 0.750 28 E HN 0.365 nan 8.360 nan 0.000 0.458 29 A N 1.236 124.145 122.820 0.147 0.000 2.015 29 A HA -0.011 4.310 4.320 0.002 0.000 0.219 29 A C 2.226 179.875 177.584 0.107 0.000 1.163 29 A CA 1.366 53.466 52.037 0.105 0.000 0.646 29 A CB -0.287 18.770 19.000 0.095 0.000 0.806 29 A HN 0.254 nan 8.150 nan 0.000 0.448 30 A N -1.917 121.013 122.820 0.183 0.000 2.251 30 A HA 0.428 4.750 4.320 0.002 0.000 0.209 30 A C 1.676 179.226 177.584 -0.056 0.000 1.187 30 A CA 1.133 53.257 52.037 0.143 0.000 0.823 30 A CB -0.800 18.410 19.000 0.350 0.000 0.846 30 A HN 1.794 nan 8.150 nan 0.000 0.486 31 G N -1.980 106.798 108.800 -0.037 0.000 2.176 31 G HA2 -0.228 3.733 3.960 0.002 0.000 0.232 31 G HA3 -0.228 3.733 3.960 0.002 0.000 0.232 31 G C -0.014 174.738 174.900 -0.247 0.000 0.986 31 G CA -0.015 44.985 45.100 -0.166 0.000 0.643 31 G HN 0.318 nan 8.290 nan 0.000 0.522 32 F N 1.213 121.153 119.950 -0.018 0.000 2.389 32 F HA 0.625 5.153 4.527 0.002 0.000 0.337 32 F C 0.817 176.565 175.800 -0.086 0.000 1.112 32 F CA -0.316 57.636 58.000 -0.081 0.000 1.192 32 F CB 0.967 39.875 39.000 -0.153 0.000 1.185 32 F HN -0.249 nan 8.300 nan 0.000 0.552 33 K N 3.634 124.074 120.400 0.066 0.000 2.274 33 K HA 0.432 4.753 4.320 0.002 0.000 0.262 33 K C -0.589 175.965 176.600 -0.076 0.000 0.961 33 K CA -0.388 55.892 56.287 -0.013 0.000 0.833 33 K CB 1.727 34.207 32.500 -0.034 0.000 1.102 33 K HN 0.546 nan 8.250 nan 0.000 0.436 34 I N 3.271 123.763 120.570 -0.130 0.000 2.363 34 I HA -0.038 4.133 4.170 0.002 0.000 0.292 34 I C 1.383 177.395 176.117 -0.174 0.000 1.075 34 I CA -0.226 60.935 61.300 -0.231 0.000 1.333 34 I CB 0.513 38.297 38.000 -0.360 0.000 1.415 34 I HN 0.361 nan 8.210 nan 0.000 0.502 35 V N 2.662 122.465 119.914 -0.185 0.000 3.578 35 V HA 0.572 4.693 4.120 0.002 0.000 0.290 35 V C 0.610 176.601 176.094 -0.171 0.000 1.376 35 V CA 0.089 62.301 62.300 -0.147 0.000 1.083 35 V CB 0.021 31.769 31.823 -0.125 0.000 0.911 35 V HN 0.772 nan 8.190 nan 0.000 0.433 36 G N -1.124 107.536 108.800 -0.233 0.000 2.733 36 G HA2 0.548 4.510 3.960 0.002 0.000 0.297 36 G HA3 0.548 4.510 3.960 0.002 0.000 0.297 36 G C -1.220 173.613 174.900 -0.111 0.000 1.452 36 G CA 0.241 45.200 45.100 -0.236 0.000 0.940 36 G HN 0.323 nan 8.290 nan 0.000 0.547 37 T N -0.155 114.519 114.554 0.199 0.000 2.893 37 T HA 0.712 5.063 4.350 0.002 0.000 0.337 37 T C -1.724 173.162 174.700 0.310 0.000 1.587 37 T CA -0.610 61.666 62.100 0.294 0.000 1.066 37 T CB 1.498 70.489 68.868 0.204 0.000 1.414 37 T HN 1.290 nan 8.240 nan 0.000 0.488 38 K N 2.490 123.031 120.400 0.235 0.000 2.598 38 K HA 0.541 4.862 4.320 0.002 0.000 0.271 38 K C -1.296 175.323 176.600 0.031 0.000 0.947 38 K CA -1.024 55.328 56.287 0.107 0.000 0.854 38 K CB 1.723 34.252 32.500 0.049 0.000 1.401 38 K HN 0.629 nan 8.250 nan 0.000 0.415 39 M N 4.042 123.648 119.600 0.010 0.000 2.264 39 M HA 0.518 4.999 4.480 0.002 0.000 0.352 39 M C -1.530 174.754 176.300 -0.027 0.000 1.173 39 M CA -0.642 54.641 55.300 -0.030 0.000 1.075 39 M CB 0.766 33.346 32.600 -0.033 0.000 1.621 39 M HN 0.754 nan 8.290 nan 0.000 0.457 40 L N 1.506 122.705 121.223 -0.040 0.000 2.600 40 L HA 0.598 4.939 4.340 0.002 0.000 0.257 40 L C -1.530 175.362 176.870 0.037 0.000 1.048 40 L CA -0.758 54.087 54.840 0.009 0.000 0.869 40 L CB 1.906 43.974 42.059 0.015 0.000 1.482 40 L HN 0.778 nan 8.230 nan 0.000 0.408 41 H N 0.775 119.833 119.070 -0.019 0.000 2.792 41 H HA 0.635 5.192 4.556 0.002 0.000 0.298 41 H C -1.024 174.309 175.328 0.008 0.000 1.042 41 H CA -0.849 55.186 56.048 -0.021 0.000 1.300 41 H CB 1.076 30.823 29.762 -0.024 0.000 1.431 41 H HN 0.684 nan 8.280 nan 0.000 0.496 42 L N 4.569 125.953 121.223 0.268 0.000 2.525 42 L HA 0.031 4.372 4.340 0.002 0.000 0.278 42 L C 1.101 178.067 176.870 0.160 0.000 1.218 42 L CA 0.186 55.149 54.840 0.206 0.000 0.878 42 L CB 0.539 42.712 42.059 0.190 0.000 1.127 42 L HN 0.696 nan 8.230 nan 0.000 0.492 43 T N -0.669 113.942 114.554 0.096 0.000 2.847 43 T HA 0.230 4.582 4.350 0.002 0.000 0.279 43 T C 1.276 176.019 174.700 0.072 0.000 0.984 43 T CA -0.981 61.143 62.100 0.039 0.000 0.988 43 T CB 1.492 70.374 68.868 0.023 0.000 1.040 43 T HN 0.243 nan 8.240 nan 0.000 0.528 44 V N 1.570 121.513 119.914 0.048 0.000 2.332 44 V HA -0.150 3.972 4.120 0.002 0.000 0.248 44 V C 2.687 178.832 176.094 0.086 0.000 1.055 44 V CA 2.192 64.525 62.300 0.055 0.000 1.038 44 V CB -1.130 30.713 31.823 0.034 0.000 0.651 44 V HN 0.901 nan 8.190 nan 0.000 0.450 45 E N -0.107 120.141 120.200 0.081 0.000 2.106 45 E HA -0.227 4.124 4.350 0.002 0.000 0.192 45 E C 2.250 178.932 176.600 0.136 0.000 0.984 45 E CA 1.175 57.634 56.400 0.097 0.000 0.806 45 E CB -0.279 29.460 29.700 0.065 0.000 0.750 45 E HN 0.664 nan 8.360 nan 0.000 0.458 46 Q N 0.014 119.898 119.800 0.141 0.000 2.119 46 Q HA -0.018 4.324 4.340 0.002 0.000 0.201 46 Q C 2.200 178.355 176.000 0.259 0.000 0.972 46 Q CA 1.224 57.149 55.803 0.204 0.000 0.847 46 Q CB -0.126 28.726 28.738 0.189 0.000 0.903 46 Q HN 0.316 nan 8.270 nan 0.000 0.433 47 A N 1.242 124.200 122.820 0.230 0.000 1.898 47 A HA -0.166 4.155 4.320 0.002 0.000 0.216 47 A C 1.982 179.770 177.584 0.340 0.000 1.181 47 A CA 1.134 53.350 52.037 0.298 0.000 0.620 47 A CB -0.327 18.812 19.000 0.232 0.000 0.819 47 A HN 0.178 nan 8.150 nan 0.000 0.442 48 R N -0.779 119.876 120.500 0.258 0.000 2.105 48 R HA -0.114 4.227 4.340 0.002 0.000 0.239 48 R C 2.313 178.818 176.300 0.341 0.000 1.135 48 R CA 1.180 57.496 56.100 0.360 0.000 0.967 48 R CB -0.553 29.938 30.300 0.317 0.000 0.861 48 R HN 0.542 nan 8.270 nan 0.000 0.442 49 G N 0.112 109.070 108.800 0.264 0.000 2.402 49 G HA2 -0.271 3.691 3.960 0.002 0.000 0.216 49 G HA3 -0.271 3.691 3.960 0.002 0.000 0.216 49 G C 1.180 176.145 174.900 0.108 0.000 1.162 49 G CA 0.155 45.400 45.100 0.240 0.000 0.777 49 G HN 0.249 nan 8.290 nan 0.000 0.539 50 F N 0.321 120.105 119.950 -0.278 0.000 2.234 50 F HA 0.115 4.644 4.527 0.003 0.000 0.299 50 F C 1.395 176.870 175.800 -0.542 0.000 1.087 50 F CA 0.514 58.023 58.000 -0.818 0.000 1.340 50 F CB 0.163 38.555 39.000 -1.014 0.000 1.031 50 F HN 0.158 nan 8.300 nan 0.000 0.500 51 Y N -0.321 120.000 120.300 0.036 0.000 2.625 51 Y HA 0.442 4.994 4.550 0.002 0.000 0.285 51 Y C 1.837 177.833 175.900 0.160 0.000 1.168 51 Y CA -0.104 58.060 58.100 0.106 0.000 1.250 51 Y CB -0.899 37.772 38.460 0.351 0.000 1.130 51 Y HN 0.105 nan 8.280 nan 0.000 0.526 52 A N 0.702 123.588 122.820 0.111 0.000 1.986 52 A HA -0.305 4.017 4.320 0.002 0.000 0.220 52 A C 2.146 179.652 177.584 -0.130 0.000 1.171 52 A CA 2.167 54.216 52.037 0.020 0.000 0.640 52 A CB -0.491 18.500 19.000 -0.014 0.000 0.811 52 A HN 0.689 nan 8.150 nan 0.000 0.451 53 E N -1.280 118.796 120.200 -0.207 0.000 2.333 53 E HA -0.227 4.124 4.350 0.002 0.000 0.198 53 E C 0.994 177.414 176.600 -0.300 0.000 1.007 53 E CA 1.344 57.573 56.400 -0.285 0.000 0.845 53 E CB -0.440 29.040 29.700 -0.368 0.000 0.766 53 E HN 0.757 nan 8.360 nan 0.000 0.507 54 H N 0.257 119.310 119.070 -0.027 0.000 2.586 54 H HA 0.164 4.721 4.556 0.002 0.000 0.273 54 H C -0.060 174.883 175.328 -0.642 0.000 0.997 54 H CA -0.176 55.798 56.048 -0.124 0.000 1.177 54 H CB -0.071 29.791 29.762 0.166 0.000 1.471 54 H HN 0.162 nan 8.280 nan 0.000 0.538 55 D N 0.429 120.317 120.400 -0.853 0.000 2.488 55 D HA 0.089 4.730 4.640 0.002 0.000 0.238 55 D C 1.463 177.372 176.300 -0.652 0.000 1.138 55 D CA 1.610 54.807 54.000 -1.337 0.000 0.873 55 D CB 0.687 41.018 40.800 -0.781 0.000 1.183 55 D HN 0.574 nan 8.370 nan 0.000 0.458 56 G N 2.983 111.462 108.800 -0.535 0.000 2.199 56 G HA2 -0.268 3.693 3.960 0.002 0.000 0.254 56 G HA3 -0.268 3.693 3.960 0.002 0.000 0.254 56 G C 0.321 175.107 174.900 -0.189 0.000 0.982 56 G CA 0.425 45.375 45.100 -0.250 0.000 0.632 56 G HN 0.554 nan 8.290 nan 0.000 0.529 57 K N 0.616 120.855 120.400 -0.268 0.000 2.118 57 K HA 0.447 4.769 4.320 0.002 0.000 0.267 57 K C -1.427 175.049 176.600 -0.208 0.000 0.991 57 K CA -1.740 54.405 56.287 -0.236 0.000 0.916 57 K CB 1.552 33.810 32.500 -0.403 0.000 1.041 57 K HN -0.111 nan 8.250 nan 0.000 0.455 58 P HA -0.196 nan 4.420 nan 0.000 0.216 58 P C 0.719 178.045 177.300 0.043 0.000 1.150 58 P CA 1.290 64.400 63.100 0.016 0.000 0.843 58 P CB 0.039 31.786 31.700 0.078 0.000 0.787 59 F N -3.511 116.477 119.950 0.063 0.000 2.780 59 F HA 0.205 4.733 4.527 0.002 0.000 0.299 59 F C 1.852 177.700 175.800 0.080 0.000 1.146 59 F CA -0.426 57.596 58.000 0.037 0.000 1.428 59 F CB -1.417 37.571 39.000 -0.021 0.000 1.115 59 F HN -0.187 nan 8.300 nan 0.000 0.583 60 F N 2.252 121.846 119.950 -0.592 0.000 2.065 60 F HA -0.243 4.285 4.527 0.003 0.000 0.298 60 F C 2.079 177.824 175.800 -0.092 0.000 1.112 60 F CA 2.101 59.882 58.000 -0.365 0.000 1.212 60 F CB -0.331 38.475 39.000 -0.323 0.000 0.975 60 F HN -0.086 nan 8.300 nan 0.000 0.476 61 D N 0.018 120.400 120.400 -0.029 0.000 2.149 61 D HA -0.145 4.496 4.640 0.002 0.000 0.198 61 D C 2.365 178.611 176.300 -0.091 0.000 0.990 61 D CA 1.429 55.368 54.000 -0.102 0.000 0.839 61 D CB -1.000 39.811 40.800 0.018 0.000 0.948 61 D HN 0.480 nan 8.370 nan 0.000 0.460 62 G N 0.789 109.580 108.800 -0.015 0.000 2.408 62 G HA2 -0.186 3.776 3.960 0.002 0.000 0.217 62 G HA3 -0.186 3.776 3.960 0.002 0.000 0.217 62 G C 1.614 176.532 174.900 0.030 0.000 1.150 62 G CA 0.505 45.619 45.100 0.024 0.000 0.776 62 G HN 0.263 nan 8.290 nan 0.000 0.542 63 L N 0.885 122.107 121.223 -0.002 0.000 2.056 63 L HA 0.048 4.389 4.340 0.002 0.000 0.207 63 L C 2.773 179.574 176.870 -0.115 0.000 1.078 63 L CA 1.479 56.303 54.840 -0.027 0.000 0.749 63 L CB -0.547 41.483 42.059 -0.049 0.000 0.901 63 L HN 0.051 nan 8.230 nan 0.000 0.433 64 V N 0.014 119.769 119.914 -0.265 0.000 2.427 64 V HA -0.269 3.853 4.120 0.002 0.000 0.248 64 V C 2.609 178.658 176.094 -0.074 0.000 1.051 64 V CA 1.915 64.079 62.300 -0.227 0.000 1.048 64 V CB -0.662 30.916 31.823 -0.408 0.000 0.666 64 V HN 0.628 nan 8.190 nan 0.000 0.456 65 E N -0.116 120.061 120.200 -0.039 0.000 2.051 65 E HA -0.273 4.079 4.350 0.002 0.000 0.192 65 E C 2.120 178.760 176.600 0.067 0.000 0.991 65 E CA 1.773 58.187 56.400 0.022 0.000 0.799 65 E CB -0.260 29.463 29.700 0.037 0.000 0.748 65 E HN 0.599 nan 8.360 nan 0.000 0.449 66 F N 0.504 120.432 119.950 -0.038 0.000 2.102 66 F HA -0.193 4.336 4.527 0.003 0.000 0.298 66 F C 2.063 177.856 175.800 -0.011 0.000 1.105 66 F CA 1.155 59.140 58.000 -0.025 0.000 1.239 66 F CB 0.013 38.991 39.000 -0.037 0.000 0.991 66 F HN 0.068 nan 8.300 nan 0.000 0.474 67 M N 0.622 120.076 119.600 -0.243 0.000 2.632 67 M HA -0.059 4.422 4.480 0.002 0.000 0.256 67 M C 1.607 177.816 176.300 -0.153 0.000 1.080 67 M CA 1.494 56.626 55.300 -0.280 0.000 1.084 67 M CB -1.673 30.940 32.600 0.021 0.000 1.439 67 M HN 0.370 nan 8.290 nan 0.000 0.509 68 T N -4.271 110.236 114.554 -0.078 0.000 3.085 68 T HA 0.126 4.477 4.350 0.002 0.000 0.264 68 T C 1.399 176.167 174.700 0.114 0.000 1.019 68 T CA 0.433 62.572 62.100 0.064 0.000 0.910 68 T CB -0.281 68.639 68.868 0.088 0.000 1.059 68 T HN 0.330 nan 8.240 nan 0.000 0.542 69 S N 0.395 116.054 115.700 -0.068 0.000 2.522 69 S HA 0.500 4.971 4.470 0.002 0.000 0.227 69 S C 1.070 175.609 174.600 -0.102 0.000 0.986 69 S CA 0.154 58.335 58.200 -0.032 0.000 0.929 69 S CB -0.158 63.019 63.200 -0.039 0.000 0.769 69 S HN 0.957 nan 8.310 nan 0.000 0.529 70 G N 0.260 108.841 108.800 -0.365 0.000 2.466 70 G HA2 0.516 4.477 3.960 0.002 0.000 0.291 70 G HA3 0.516 4.477 3.960 0.002 0.000 0.291 70 G C -3.659 170.738 174.900 -0.839 0.000 1.460 70 G CA -1.177 43.579 45.100 -0.573 0.000 0.791 70 G HN 0.021 nan 8.290 nan 0.000 0.505 71 P HA 0.448 nan 4.420 nan 0.000 0.269 71 P C -0.042 177.089 177.300 -0.283 0.000 1.215 71 P CA -0.191 62.659 63.100 -0.417 0.000 0.780 71 P CB 0.747 32.318 31.700 -0.216 0.000 0.898 72 I N -2.203 118.240 120.570 -0.211 0.000 3.108 72 I HA 0.711 4.882 4.170 0.002 0.000 0.312 72 I C -1.226 174.800 176.117 -0.152 0.000 1.095 72 I CA -1.440 59.752 61.300 -0.181 0.000 1.000 72 I CB 2.295 40.188 38.000 -0.178 0.000 1.229 72 I HN -0.098 nan 8.210 nan 0.000 0.454 73 V N 3.456 123.286 119.914 -0.140 0.000 2.444 73 V HA 0.454 4.576 4.120 0.002 0.000 0.294 73 V C -0.051 175.978 176.094 -0.109 0.000 1.022 73 V CA -0.639 61.604 62.300 -0.096 0.000 0.850 73 V CB 1.574 33.345 31.823 -0.086 0.000 0.992 73 V HN 0.621 nan 8.190 nan 0.000 0.426 74 V N 2.484 122.320 119.914 -0.130 0.000 2.483 74 V HA 0.952 5.073 4.120 0.002 0.000 0.295 74 V C -0.102 176.021 176.094 0.048 0.000 1.035 74 V CA -0.105 62.057 62.300 -0.229 0.000 0.896 74 V CB 1.590 33.172 31.823 -0.400 0.000 0.986 74 V HN 0.775 nan 8.190 nan 0.000 0.447 75 S N 2.422 118.035 115.700 -0.144 0.000 2.618 75 S HA 0.809 5.280 4.470 0.002 0.000 0.277 75 S C -0.819 173.606 174.600 -0.292 0.000 1.138 75 S CA -0.707 57.438 58.200 -0.091 0.000 0.844 75 S CB 2.063 65.209 63.200 -0.090 0.000 1.127 75 S HN 0.849 nan 8.310 nan 0.000 0.474 76 V N 2.272 121.948 119.914 -0.397 0.000 2.409 76 V HA 0.512 4.634 4.120 0.002 0.000 0.291 76 V C -0.850 175.032 176.094 -0.352 0.000 1.020 76 V CA -0.532 61.545 62.300 -0.372 0.000 0.848 76 V CB 1.043 32.565 31.823 -0.502 0.000 0.990 76 V HN 0.665 nan 8.190 nan 0.000 0.430 77 L N 4.118 125.122 121.223 -0.365 0.000 2.329 77 L HA 0.693 5.034 4.340 0.002 0.000 0.279 77 L C -0.155 176.630 176.870 -0.140 0.000 1.014 77 L CA -0.400 54.231 54.840 -0.348 0.000 0.814 77 L CB 2.073 43.712 42.059 -0.701 0.000 1.257 77 L HN 0.654 nan 8.230 nan 0.000 0.424 78 E N 1.293 121.468 120.200 -0.043 0.000 2.222 78 E HA 0.763 5.115 4.350 0.002 0.000 0.267 78 E C -0.805 175.807 176.600 0.020 0.000 0.884 78 E CA -0.546 55.850 56.400 -0.008 0.000 0.764 78 E CB 2.413 32.087 29.700 -0.044 0.000 1.169 78 E HN 0.763 nan 8.360 nan 0.000 0.413 79 G N 2.408 111.205 108.800 -0.006 0.000 2.325 79 G HA2 0.116 4.077 3.960 0.002 0.000 0.297 79 G HA3 0.116 4.077 3.960 0.002 0.000 0.297 79 G C -1.417 173.440 174.900 -0.072 0.000 1.448 79 G CA -0.972 44.077 45.100 -0.084 0.000 0.838 79 G HN 0.516 nan 8.290 nan 0.000 0.579 80 E N 0.620 120.759 120.200 -0.101 0.000 2.417 80 E HA 0.145 4.497 4.350 0.002 0.000 0.261 80 E C 1.079 177.646 176.600 -0.056 0.000 1.000 80 E CA 0.971 57.330 56.400 -0.068 0.000 0.919 80 E CB -0.027 29.628 29.700 -0.074 0.000 0.955 80 E HN 0.701 nan 8.360 nan 0.000 0.455 81 N N 2.663 121.355 118.700 -0.013 0.000 2.708 81 N HA -0.352 4.389 4.740 0.002 0.000 0.249 81 N C 0.566 176.111 175.510 0.057 0.000 1.097 81 N CA 0.303 53.363 53.050 0.016 0.000 0.710 81 N CB -0.681 37.808 38.487 0.005 0.000 1.032 81 N HN 0.571 nan 8.380 nan 0.000 0.551 82 A N -0.373 122.494 122.820 0.078 0.000 1.940 82 A HA -0.128 4.193 4.320 0.002 0.000 0.219 82 A C 2.119 179.857 177.584 0.256 0.000 1.176 82 A CA 1.911 54.087 52.037 0.231 0.000 0.631 82 A CB -0.386 18.742 19.000 0.214 0.000 0.814 82 A HN 0.290 nan 8.150 nan 0.000 0.446 83 V N -0.279 119.724 119.914 0.148 0.000 2.255 83 V HA -0.309 3.813 4.120 0.002 0.000 0.247 83 V C 2.761 178.938 176.094 0.139 0.000 1.051 83 V CA 2.465 64.846 62.300 0.136 0.000 1.018 83 V CB -0.812 31.068 31.823 0.095 0.000 0.641 83 V HN 0.714 nan 8.190 nan 0.000 0.445 84 Q N 0.173 120.041 119.800 0.113 0.000 2.079 84 Q HA -0.137 4.204 4.340 0.002 0.000 0.200 84 Q C 2.286 178.366 176.000 0.134 0.000 0.974 84 Q CA 1.674 57.534 55.803 0.095 0.000 0.840 84 Q CB -0.299 28.480 28.738 0.067 0.000 0.898 84 Q HN 0.523 nan 8.270 nan 0.000 0.430 85 R N -1.008 119.607 120.500 0.193 0.000 2.096 85 R HA -0.154 4.188 4.340 0.002 0.000 0.235 85 R C 2.378 178.946 176.300 0.447 0.000 1.127 85 R CA 1.424 57.687 56.100 0.272 0.000 0.968 85 R CB -0.573 29.845 30.300 0.197 0.000 0.861 85 R HN 0.558 nan 8.270 nan 0.000 0.440 86 H N 1.054 120.299 119.070 0.291 0.000 2.321 86 H HA -0.063 4.495 4.556 0.003 0.000 0.300 86 H C 1.995 177.310 175.328 -0.022 0.000 1.087 86 H CA 1.402 57.406 56.048 -0.073 0.000 1.319 86 H CB 0.263 29.826 29.762 -0.332 0.000 1.379 86 H HN 0.093 nan 8.280 nan 0.000 0.501 87 R N 0.290 120.751 120.500 -0.065 0.000 2.091 87 R HA -0.123 4.219 4.340 0.002 0.000 0.238 87 R C 1.956 178.238 176.300 -0.030 0.000 1.136 87 R CA 1.557 57.586 56.100 -0.119 0.000 0.959 87 R CB -0.081 30.193 30.300 -0.045 0.000 0.856 87 R HN 0.460 nan 8.270 nan 0.000 0.437 88 D N 0.719 121.149 120.400 0.049 0.000 2.117 88 D HA -0.147 4.494 4.640 0.002 0.000 0.197 88 D C 1.817 178.167 176.300 0.084 0.000 0.987 88 D CA 0.853 54.893 54.000 0.067 0.000 0.829 88 D CB -0.177 40.677 40.800 0.091 0.000 0.961 88 D HN 0.052 nan 8.370 nan 0.000 0.460 89 L N 0.749 122.053 121.223 0.135 0.000 2.093 89 L HA -0.044 4.297 4.340 0.002 0.000 0.208 89 L C 2.090 179.029 176.870 0.115 0.000 1.085 89 L CA 1.284 56.227 54.840 0.172 0.000 0.755 89 L CB -0.718 41.524 42.059 0.306 0.000 0.904 89 L HN 0.011 nan 8.230 nan 0.000 0.435 90 L N -0.510 120.733 121.223 0.034 0.000 2.093 90 L HA 0.132 4.473 4.340 0.002 0.000 0.208 90 L C 1.326 178.207 176.870 0.019 0.000 1.085 90 L CA 0.600 55.445 54.840 0.009 0.000 0.755 90 L CB -1.087 40.893 42.059 -0.131 0.000 0.904 90 L HN 0.533 nan 8.230 nan 0.000 0.435 91 G N -0.795 108.010 108.800 0.009 0.000 2.756 91 G HA2 -0.082 3.879 3.960 0.002 0.000 0.678 91 G HA3 -0.082 3.879 3.960 0.002 0.000 0.678 91 G C -0.141 174.760 174.900 0.001 0.000 1.349 91 G CA -0.667 44.440 45.100 0.012 0.000 0.847 91 G HN 0.489 nan 8.290 nan 0.000 0.548 92 A N -0.142 122.680 122.820 0.003 0.000 2.565 92 A HA 0.507 4.828 4.320 0.002 0.000 0.237 92 A C 1.837 179.423 177.584 0.004 0.000 1.053 92 A CA 1.656 53.694 52.037 0.002 0.000 0.755 92 A CB -0.061 18.939 19.000 0.000 0.000 0.980 92 A HN 1.781 nan 8.150 nan 0.000 0.506 93 T N 1.500 116.059 114.554 0.009 0.000 2.759 93 T HA -0.129 4.222 4.350 0.002 0.000 0.269 93 T C 1.148 175.852 174.700 0.007 0.000 1.042 93 T CA 1.761 63.874 62.100 0.021 0.000 1.140 93 T CB -0.301 68.590 68.868 0.037 0.000 0.864 93 T HN 0.737 nan 8.240 nan 0.000 0.455 94 N N 1.752 120.448 118.700 -0.007 0.000 2.406 94 N HA 0.130 4.871 4.740 0.002 0.000 0.251 94 N C -2.234 173.265 175.510 -0.018 0.000 1.069 94 N CA -2.281 50.756 53.050 -0.022 0.000 0.947 94 N CB 1.639 40.110 38.487 -0.028 0.000 1.111 94 N HN -0.045 nan 8.380 nan 0.000 0.497 95 P HA -0.111 nan 4.420 nan 0.000 0.218 95 P C 0.687 177.974 177.300 -0.022 0.000 1.146 95 P CA 1.174 64.263 63.100 -0.018 0.000 0.813 95 P CB 0.192 31.878 31.700 -0.023 0.000 0.778 96 A N -0.696 122.109 122.820 -0.025 0.000 2.070 96 A HA -0.161 4.160 4.320 0.002 0.000 0.220 96 A C 1.839 179.412 177.584 -0.018 0.000 1.159 96 A CA 1.553 53.576 52.037 -0.024 0.000 0.656 96 A CB -0.847 18.137 19.000 -0.026 0.000 0.800 96 A HN 0.171 nan 8.150 nan 0.000 0.453 97 N N -0.622 118.068 118.700 -0.016 0.000 2.220 97 N HA 0.233 4.975 4.740 0.002 0.000 0.195 97 N C 0.336 175.841 175.510 -0.008 0.000 1.123 97 N CA 0.641 53.685 53.050 -0.011 0.000 0.874 97 N CB 0.154 38.636 38.487 -0.009 0.000 0.995 97 N HN 0.379 nan 8.380 nan 0.000 0.498 98 A N 1.320 124.135 122.820 -0.009 0.000 2.450 98 A HA 0.327 4.648 4.320 0.002 0.000 0.255 98 A C 0.490 178.069 177.584 -0.008 0.000 1.096 98 A CA -0.250 51.783 52.037 -0.006 0.000 0.778 98 A CB 0.116 19.113 19.000 -0.005 0.000 1.031 98 A HN 0.206 nan 8.150 nan 0.000 0.494 99 L N 1.907 123.128 121.223 -0.002 0.000 2.439 99 L HA 0.301 4.643 4.340 0.002 0.000 0.269 99 L C 1.219 178.084 176.870 -0.009 0.000 1.179 99 L CA -0.378 54.460 54.840 -0.004 0.000 0.828 99 L CB 0.617 42.678 42.059 0.004 0.000 1.106 99 L HN 0.866 nan 8.230 nan 0.000 0.467 100 A N 2.159 124.970 122.820 -0.015 0.000 2.561 100 A HA 0.375 4.696 4.320 0.002 0.000 0.234 100 A C 1.225 178.796 177.584 -0.021 0.000 1.055 100 A CA 0.683 52.705 52.037 -0.025 0.000 0.756 100 A CB -0.149 18.837 19.000 -0.024 0.000 0.986 100 A HN 1.148 nan 8.150 nan 0.000 0.505 101 G N 1.186 109.964 108.800 -0.037 0.000 2.217 101 G HA2 -0.195 3.767 3.960 0.002 0.000 0.246 101 G HA3 -0.195 3.767 3.960 0.002 0.000 0.246 101 G C 0.641 175.537 174.900 -0.007 0.000 0.990 101 G CA 1.074 46.158 45.100 -0.027 0.000 0.627 101 G HN 2.074 nan 8.290 nan 0.000 0.522 102 T N -0.825 113.729 114.554 -0.000 0.000 2.816 102 T HA 0.663 5.015 4.350 0.002 0.000 0.282 102 T C 1.769 176.490 174.700 0.035 0.000 0.993 102 T CA -0.068 62.050 62.100 0.031 0.000 0.994 102 T CB 1.401 70.287 68.868 0.030 0.000 1.025 102 T HN 0.202 nan 8.240 nan 0.000 0.529 103 L N -0.126 121.155 121.223 0.096 0.000 2.083 103 L HA -0.062 4.279 4.340 0.002 0.000 0.209 103 L C 3.128 180.082 176.870 0.140 0.000 1.083 103 L CA 1.264 56.209 54.840 0.174 0.000 0.752 103 L CB -0.429 41.757 42.059 0.211 0.000 0.899 103 L HN 0.629 nan 8.230 nan 0.000 0.433 104 R N -0.148 120.399 120.500 0.079 0.000 2.092 104 R HA -0.057 4.284 4.340 0.002 0.000 0.231 104 R C 2.374 178.680 176.300 0.010 0.000 1.119 104 R CA 1.353 57.486 56.100 0.056 0.000 0.970 104 R CB -0.603 29.718 30.300 0.035 0.000 0.864 104 R HN 0.328 nan 8.270 nan 0.000 0.440 105 A N 0.731 123.540 122.820 -0.017 0.000 1.898 105 A HA -0.150 4.171 4.320 0.002 0.000 0.216 105 A C 1.346 178.861 177.584 -0.114 0.000 1.181 105 A CA 1.858 53.864 52.037 -0.052 0.000 0.620 105 A CB -0.323 18.649 19.000 -0.046 0.000 0.819 105 A HN 0.171 nan 8.150 nan 0.000 0.442 106 D N -1.818 118.463 120.400 -0.197 0.000 2.162 106 D HA -0.023 4.618 4.640 0.002 0.000 0.203 106 D C 0.890 176.832 176.300 -0.596 0.000 0.967 106 D CA 1.202 54.927 54.000 -0.458 0.000 0.840 106 D CB -0.185 40.180 40.800 -0.725 0.000 0.972 106 D HN 0.599 nan 8.370 nan 0.000 0.482 107 Y N 0.320 120.613 120.300 -0.012 0.000 2.481 107 Y HA 0.488 5.040 4.550 0.003 0.000 0.247 107 Y C 0.748 176.644 175.900 -0.006 0.000 1.151 107 Y CA -0.731 57.361 58.100 -0.014 0.000 1.238 107 Y CB -0.107 38.340 38.460 -0.021 0.000 1.179 107 Y HN -0.192 nan 8.280 nan 0.000 0.524 108 A N 0.456 123.323 122.820 0.077 0.000 2.445 108 A HA 0.114 4.435 4.320 0.002 0.000 0.242 108 A C 0.815 178.414 177.584 0.025 0.000 1.075 108 A CA 0.195 52.261 52.037 0.048 0.000 0.777 108 A CB 0.234 19.240 19.000 0.011 0.000 1.013 108 A HN 0.328 nan 8.150 nan 0.000 0.493 109 D N -0.581 119.826 120.400 0.012 0.000 2.388 109 D HA 0.132 4.773 4.640 0.002 0.000 0.208 109 D C 0.525 176.806 176.300 -0.031 0.000 1.035 109 D CA 1.447 55.447 54.000 -0.001 0.000 0.875 109 D CB 0.415 41.222 40.800 0.011 0.000 0.984 109 D HN 0.683 nan 8.370 nan 0.000 0.508 110 S N -1.507 114.161 115.700 -0.053 0.000 2.636 110 S HA 0.296 4.767 4.470 0.002 0.000 0.268 110 S C 0.660 175.214 174.600 -0.077 0.000 1.159 110 S CA -0.702 57.456 58.200 -0.069 0.000 0.815 110 S CB 0.691 63.833 63.200 -0.097 0.000 1.130 110 S HN -0.084 nan 8.310 nan 0.000 0.471 111 L N 0.611 121.788 121.223 -0.077 0.000 2.083 111 L HA -0.058 4.284 4.340 0.002 0.000 0.209 111 L C 2.636 179.445 176.870 -0.102 0.000 1.083 111 L CA 1.807 56.601 54.840 -0.076 0.000 0.752 111 L CB -0.952 41.064 42.059 -0.071 0.000 0.899 111 L HN 0.855 nan 8.230 nan 0.000 0.433 112 T N -1.259 113.209 114.554 -0.144 0.000 2.809 112 T HA -0.091 4.260 4.350 0.002 0.000 0.260 112 T C 0.719 175.266 174.700 -0.255 0.000 1.039 112 T CA 0.811 62.791 62.100 -0.200 0.000 1.141 112 T CB -0.115 68.610 68.868 -0.239 0.000 0.869 112 T HN 0.317 nan 8.240 nan 0.000 0.437 113 E N 3.018 123.040 120.200 -0.298 0.000 1.932 113 E HA 0.095 4.447 4.350 0.002 0.000 0.259 113 E C 0.317 176.876 176.600 -0.068 0.000 1.099 113 E CA -0.406 55.810 56.400 -0.307 0.000 0.970 113 E CB 0.131 29.596 29.700 -0.392 0.000 1.143 113 E HN 0.409 nan 8.360 nan 0.000 0.441 114 N N 2.046 120.742 118.700 -0.007 0.000 2.521 114 N HA -0.051 4.691 4.740 0.002 0.000 0.188 114 N C 1.272 176.842 175.510 0.100 0.000 1.146 114 N CA 0.792 53.868 53.050 0.042 0.000 0.893 114 N CB 0.346 38.858 38.487 0.041 0.000 0.975 114 N HN 0.522 nan 8.380 nan 0.000 0.451 115 G N -0.604 108.279 108.800 0.137 0.000 2.396 115 G HA2 -0.305 3.656 3.960 0.002 0.000 0.242 115 G HA3 -0.305 3.656 3.960 0.002 0.000 0.242 115 G C 0.190 175.172 174.900 0.137 0.000 1.069 115 G CA 0.955 46.143 45.100 0.146 0.000 0.633 115 G HN 0.943 nan 8.290 nan 0.000 0.517 116 T N -2.821 111.826 114.554 0.154 0.000 2.883 116 T HA 0.629 4.980 4.350 0.002 0.000 0.301 116 T C -1.049 173.777 174.700 0.211 0.000 1.158 116 T CA 0.122 62.322 62.100 0.167 0.000 1.007 116 T CB 2.656 71.616 68.868 0.153 0.000 1.186 116 T HN 1.180 nan 8.240 nan 0.000 0.499 117 H N -0.569 118.582 119.070 0.135 0.000 2.690 117 H HA 0.759 5.316 4.556 0.002 0.000 0.368 117 H C -0.375 175.025 175.328 0.120 0.000 1.150 117 H CA -0.112 56.032 56.048 0.160 0.000 1.174 117 H CB 1.807 31.731 29.762 0.270 0.000 1.684 117 H HN 1.151 nan 8.280 nan 0.000 0.538 118 G N 1.843 110.134 108.800 -0.848 0.000 2.682 118 G HA2 0.403 4.365 3.960 0.002 0.000 0.300 118 G HA3 0.403 4.365 3.960 0.002 0.000 0.300 118 G C -1.095 173.438 174.900 -0.613 0.000 1.391 118 G CA -0.839 43.883 45.100 -0.631 0.000 0.990 118 G HN 0.684 nan 8.290 nan 0.000 0.501 119 S N 0.696 116.331 115.700 -0.109 0.000 2.552 119 S HA 0.079 4.551 4.470 0.002 0.000 0.289 119 S C 1.180 175.814 174.600 0.056 0.000 1.304 119 S CA 0.313 58.584 58.200 0.119 0.000 1.063 119 S CB 1.126 64.466 63.200 0.233 0.000 0.848 119 S HN 0.817 nan 8.310 nan 0.000 0.499 120 D N 0.533 120.993 120.400 0.100 0.000 2.348 120 D HA 0.017 4.659 4.640 0.002 0.000 0.211 120 D C 0.564 176.905 176.300 0.067 0.000 0.998 120 D CA 0.234 54.277 54.000 0.071 0.000 0.873 120 D CB 0.004 40.859 40.800 0.092 0.000 0.925 120 D HN 0.436 nan 8.370 nan 0.000 0.524 121 S N -1.993 113.754 115.700 0.079 0.000 2.615 121 S HA 0.329 4.800 4.470 0.002 0.000 0.269 121 S C 0.580 175.223 174.600 0.072 0.000 1.161 121 S CA -0.447 57.792 58.200 0.066 0.000 0.817 121 S CB 1.360 64.593 63.200 0.054 0.000 1.131 121 S HN -0.199 nan 8.310 nan 0.000 0.467 122 V N 1.398 121.347 119.914 0.059 0.000 2.407 122 V HA -0.107 4.015 4.120 0.002 0.000 0.248 122 V C 2.450 178.577 176.094 0.055 0.000 1.055 122 V CA 2.450 64.784 62.300 0.057 0.000 1.049 122 V CB -1.200 30.649 31.823 0.044 0.000 0.662 122 V HN 0.887 nan 8.190 nan 0.000 0.455 123 E N 0.892 121.120 120.200 0.046 0.000 2.051 123 E HA -0.159 4.193 4.350 0.002 0.000 0.192 123 E C 2.463 179.089 176.600 0.043 0.000 0.991 123 E CA 1.678 58.100 56.400 0.037 0.000 0.799 123 E CB -0.571 29.146 29.700 0.027 0.000 0.748 123 E HN 0.742 nan 8.360 nan 0.000 0.449 124 S N 0.345 116.078 115.700 0.055 0.000 2.402 124 S HA 0.003 4.474 4.470 0.002 0.000 0.229 124 S C 2.186 176.846 174.600 0.100 0.000 1.021 124 S CA 0.793 59.031 58.200 0.063 0.000 0.974 124 S CB -0.269 62.981 63.200 0.083 0.000 0.800 124 S HN 0.262 nan 8.310 nan 0.000 0.484 125 A N 2.292 125.184 122.820 0.120 0.000 1.902 125 A HA 0.261 4.582 4.320 0.002 0.000 0.217 125 A C 2.570 180.224 177.584 0.117 0.000 1.181 125 A CA 1.803 53.934 52.037 0.155 0.000 0.623 125 A CB -1.539 17.542 19.000 0.135 0.000 0.818 125 A HN 0.871 nan 8.150 nan 0.000 0.443 126 A N -0.478 122.390 122.820 0.081 0.000 1.902 126 A HA -0.184 4.137 4.320 0.002 0.000 0.217 126 A C 2.301 179.920 177.584 0.059 0.000 1.181 126 A CA 1.764 53.840 52.037 0.065 0.000 0.623 126 A CB -0.517 18.512 19.000 0.047 0.000 0.818 126 A HN 0.439 nan 8.150 nan 0.000 0.443 127 R N 0.295 120.822 120.500 0.044 0.000 2.075 127 R HA -0.120 4.221 4.340 0.002 0.000 0.232 127 R C 1.793 178.116 176.300 0.038 0.000 1.126 127 R CA 1.979 58.097 56.100 0.029 0.000 0.963 127 R CB -0.470 29.826 30.300 -0.007 0.000 0.858 127 R HN 0.728 nan 8.270 nan 0.000 0.435 128 E N 0.085 120.290 120.200 0.008 0.000 2.072 128 E HA -0.117 4.235 4.350 0.002 0.000 0.191 128 E C 2.187 178.632 176.600 -0.257 0.000 0.985 128 E CA 1.245 57.578 56.400 -0.111 0.000 0.801 128 E CB -0.112 29.504 29.700 -0.141 0.000 0.750 128 E HN 0.337 nan 8.360 nan 0.000 0.452 129 I N 1.317 121.868 120.570 -0.031 0.000 2.226 129 I HA -0.267 3.904 4.170 0.002 0.000 0.245 129 I C 2.542 178.831 176.117 0.286 0.000 1.100 129 I CA 0.988 62.424 61.300 0.226 0.000 1.374 129 I CB -0.267 37.857 38.000 0.207 0.000 1.057 129 I HN 0.082 nan 8.210 nan 0.000 0.413 130 A N -0.148 122.767 122.820 0.159 0.000 1.972 130 A HA -0.279 4.042 4.320 0.002 0.000 0.219 130 A C 2.266 179.893 177.584 0.071 0.000 1.169 130 A CA 1.342 53.450 52.037 0.119 0.000 0.635 130 A CB -1.019 18.020 19.000 0.065 0.000 0.810 130 A HN 0.529 nan 8.150 nan 0.000 0.446 131 Y N -1.122 119.129 120.300 -0.082 0.000 2.165 131 Y HA -0.230 4.321 4.550 0.002 0.000 0.286 131 Y C 1.723 177.368 175.900 -0.425 0.000 1.155 131 Y CA 2.349 60.287 58.100 -0.270 0.000 1.164 131 Y CB -0.152 38.108 38.460 -0.332 0.000 0.978 131 Y HN 0.319 nan 8.280 nan 0.000 0.513 132 F N -2.817 117.190 119.950 0.094 0.000 2.602 132 F HA 0.201 4.729 4.527 0.003 0.000 0.284 132 F C -0.015 175.580 175.800 -0.341 0.000 1.111 132 F CA -0.316 57.612 58.000 -0.120 0.000 1.405 132 F CB 0.060 38.973 39.000 -0.145 0.000 1.121 132 F HN -0.289 nan 8.300 nan 0.000 0.603 133 F N 0.814 120.908 119.950 0.239 0.000 2.385 133 F HA 0.545 5.073 4.527 0.001 0.000 0.360 133 F C 0.842 176.688 175.800 0.077 0.000 1.122 133 F CA -1.114 56.980 58.000 0.157 0.000 1.090 133 F CB 0.484 39.585 39.000 0.167 0.000 1.150 133 F HN -0.140 nan 8.300 nan 0.000 0.472 134 G N 1.737 110.624 108.800 0.146 0.000 2.543 134 G HA2 0.213 4.175 3.960 0.002 0.000 0.290 134 G HA3 0.213 4.175 3.960 0.002 0.000 0.290 134 G C -0.436 174.524 174.900 0.100 0.000 1.310 134 G CA -0.761 44.387 45.100 0.081 0.000 1.025 134 G HN 0.465 nan 8.290 nan 0.000 0.502 135 E N 0.161 120.396 120.200 0.058 0.000 2.924 135 E HA 0.091 4.442 4.350 0.002 0.000 0.236 135 E C 1.213 177.852 176.600 0.066 0.000 1.028 135 E CA 1.296 57.728 56.400 0.052 0.000 0.952 135 E CB -0.198 29.520 29.700 0.030 0.000 0.918 135 E HN 1.186 nan 8.360 nan 0.000 0.536 136 G N 3.847 112.692 108.800 0.076 0.000 2.198 136 G HA2 -0.339 3.623 3.960 0.002 0.000 0.257 136 G HA3 -0.339 3.623 3.960 0.002 0.000 0.257 136 G C 0.613 175.577 174.900 0.107 0.000 1.042 136 G CA 0.407 45.552 45.100 0.076 0.000 0.791 136 G HN 0.588 nan 8.290 nan 0.000 0.502 137 E N -1.145 119.162 120.200 0.179 0.000 2.479 137 E HA 0.191 4.542 4.350 0.002 0.000 0.193 137 E C 0.717 177.463 176.600 0.243 0.000 1.049 137 E CA 0.216 56.776 56.400 0.267 0.000 0.870 137 E CB 0.571 30.531 29.700 0.433 0.000 0.944 137 E HN 0.419 nan 8.360 nan 0.000 0.492 138 V N 1.520 121.500 119.914 0.111 0.000 2.394 138 V HA 0.160 4.282 4.120 0.002 0.000 0.282 138 V C -0.104 175.987 176.094 -0.005 0.000 1.031 138 V CA -0.830 61.452 62.300 -0.030 0.000 0.881 138 V CB 1.260 33.029 31.823 -0.090 0.000 0.982 138 V HN 0.159 nan 8.190 nan 0.000 0.451 139 C N 7.287 126.575 119.300 -0.021 0.000 2.264 139 C HA 0.499 4.960 4.460 0.002 0.000 0.322 139 C C -1.673 173.303 174.990 -0.024 0.000 1.210 139 C CA -1.346 57.666 59.018 -0.009 0.000 1.539 139 C CB 0.210 27.953 27.740 0.004 0.000 2.167 139 C HN 0.705 nan 8.230 nan 0.000 0.463 140 P HA 0.146 nan 4.420 nan 0.000 0.272 140 P C -0.455 176.834 177.300 -0.019 0.000 1.230 140 P CA -0.065 63.021 63.100 -0.023 0.000 0.788 140 P CB 0.683 32.374 31.700 -0.016 0.000 0.949 141 R N 1.276 121.763 120.500 -0.022 0.000 2.442 141 R HA 0.193 4.534 4.340 0.002 0.000 0.291 141 R C 1.137 177.430 176.300 -0.012 0.000 1.069 141 R CA 0.247 56.337 56.100 -0.018 0.000 1.022 141 R CB -0.552 29.735 30.300 -0.021 0.000 0.976 141 R HN 0.565 nan 8.270 nan 0.000 0.443 142 T N -0.330 114.219 114.554 -0.008 0.000 3.085 142 T HA 0.249 4.601 4.350 0.002 0.000 0.264 142 T C 0.581 175.278 174.700 -0.005 0.000 1.019 142 T CA -0.490 61.606 62.100 -0.005 0.000 0.910 142 T CB 0.167 69.034 68.868 -0.002 0.000 1.059 142 T HN 0.735 nan 8.240 nan 0.000 0.542 143 R N 0.000 120.496 120.500 -0.006 0.000 2.786 143 R HA 0.000 4.341 4.340 0.002 0.000 0.208 143 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 143 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535