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 3d53_1_A DATA FIRST_RESID 2 DATA SEQUENCE FIKKIKAKAN NNEINVIIEI PMNSGPIKYE FDKESGALFV DRFMQTTMSY DATA SEQUENCE PCNYGFIPDT LSNDGDPVDV LVVAHHPVVP GSVIKCRAIG VLMMEDESGL DATA SEQUENCE DEKIIAVPTS KLDITFDHIK ELDDLCEMLK KRIVHFFEHY KDLEKGKWVK DATA SEQUENCE VTGWGDKVKA ETLIKEGIDR 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.744 175.800 -0.094 0.000 0.967 2 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 2 F CB 0.000 38.959 39.000 -0.067 0.000 1.145 3 I N 2.887 122.863 120.570 -0.990 0.000 2.264 3 I HA -0.183 3.988 4.170 0.003 0.000 0.248 3 I C 1.666 177.615 176.117 -0.280 0.000 1.111 3 I CA 1.675 62.544 61.300 -0.718 0.000 1.382 3 I CB -0.369 37.173 38.000 -0.762 0.000 1.060 3 I HN 0.156 nan 8.210 nan 0.000 0.418 4 K N 0.611 120.885 120.400 -0.210 0.000 2.476 4 K HA 0.036 4.357 4.320 0.003 0.000 0.196 4 K C 1.053 177.614 176.600 -0.066 0.000 1.025 4 K CA 0.376 56.599 56.287 -0.107 0.000 1.138 4 K CB 0.191 32.640 32.500 -0.085 0.000 0.860 4 K HN 0.191 nan 8.250 nan 0.000 0.515 5 K N 0.266 120.630 120.400 -0.059 0.000 2.440 5 K HA 0.274 4.595 4.320 0.003 0.000 0.207 5 K C 0.126 176.718 176.600 -0.013 0.000 1.112 5 K CA 0.003 56.279 56.287 -0.019 0.000 1.036 5 K CB 0.830 33.336 32.500 0.010 0.000 0.935 5 K HN -0.010 nan 8.250 nan 0.000 0.564 6 I N 1.884 122.437 120.570 -0.027 0.000 2.365 6 I HA 0.133 4.304 4.170 0.003 0.000 0.291 6 I C 0.046 176.138 176.117 -0.041 0.000 1.004 6 I CA -0.667 60.616 61.300 -0.029 0.000 1.311 6 I CB 1.176 39.153 38.000 -0.038 0.000 1.401 6 I HN -0.124 nan 8.210 nan 0.000 0.491 7 K N 3.902 124.281 120.400 -0.034 0.000 2.237 7 K HA 0.290 4.611 4.320 0.003 0.000 0.270 7 K C 0.934 177.509 176.600 -0.042 0.000 1.015 7 K CA -0.192 56.075 56.287 -0.032 0.000 0.949 7 K CB 1.295 33.780 32.500 -0.025 0.000 0.976 7 K HN 0.778 nan 8.250 nan 0.000 0.472 8 A N 3.764 126.564 122.820 -0.034 0.000 1.902 8 A HA -0.135 4.187 4.320 0.003 0.000 0.217 8 A C 0.334 177.896 177.584 -0.037 0.000 1.181 8 A CA 1.455 53.471 52.037 -0.035 0.000 0.623 8 A CB 0.047 19.037 19.000 -0.018 0.000 0.818 8 A HN 0.649 nan 8.150 nan 0.000 0.443 9 K N -2.291 118.092 120.400 -0.029 0.000 2.482 9 K HA 0.586 4.908 4.320 0.003 0.000 0.251 9 K C 0.398 176.984 176.600 -0.024 0.000 0.936 9 K CA 0.141 56.412 56.287 -0.027 0.000 0.791 9 K CB 2.065 34.553 32.500 -0.020 0.000 1.213 9 K HN 0.098 nan 8.250 nan 0.000 0.428 10 A N 2.810 125.615 122.820 -0.025 0.000 1.903 10 A HA -0.003 4.318 4.320 0.003 0.000 0.213 10 A C 0.577 178.152 177.584 -0.016 0.000 1.185 10 A CA 1.059 53.083 52.037 -0.021 0.000 0.628 10 A CB -0.223 18.764 19.000 -0.023 0.000 0.830 10 A HN 0.866 nan 8.150 nan 0.000 0.446 11 N N -2.641 116.050 118.700 -0.015 0.000 3.157 11 N HA 0.065 4.807 4.740 0.003 0.000 0.291 11 N C 0.019 175.523 175.510 -0.010 0.000 1.515 11 N CA -0.671 52.372 53.050 -0.011 0.000 0.807 11 N CB 0.277 38.759 38.487 -0.009 0.000 1.672 11 N HN -0.045 nan 8.380 nan 0.000 0.592 12 N N 0.217 118.913 118.700 -0.007 0.000 2.137 12 N HA -0.179 4.563 4.740 0.003 0.000 0.190 12 N C 0.582 176.088 175.510 -0.007 0.000 1.017 12 N CA 1.215 54.261 53.050 -0.006 0.000 0.859 12 N CB -0.400 38.085 38.487 -0.004 0.000 1.002 12 N HN 0.569 nan 8.380 nan 0.000 0.428 13 N N 0.081 118.777 118.700 -0.007 0.000 2.270 13 N HA -0.039 4.703 4.740 0.003 0.000 0.198 13 N C -0.654 174.848 175.510 -0.013 0.000 1.117 13 N CA 0.107 53.152 53.050 -0.008 0.000 0.845 13 N CB 0.541 39.026 38.487 -0.004 0.000 0.980 13 N HN 0.204 nan 8.380 nan 0.000 0.486 14 E N 1.254 121.444 120.200 -0.017 0.000 2.314 14 E HA 0.268 4.619 4.350 0.003 0.000 0.272 14 E C -1.122 175.460 176.600 -0.030 0.000 0.884 14 E CA -0.627 55.758 56.400 -0.025 0.000 0.753 14 E CB 2.233 31.918 29.700 -0.024 0.000 1.213 14 E HN 0.221 nan 8.360 nan 0.000 0.432 15 I N 0.764 121.310 120.570 -0.040 0.000 2.569 15 I HA 0.553 4.724 4.170 0.003 0.000 0.296 15 I C -0.416 175.662 176.117 -0.065 0.000 1.028 15 I CA -1.065 60.207 61.300 -0.048 0.000 1.082 15 I CB 1.832 39.805 38.000 -0.045 0.000 1.264 15 I HN 0.110 nan 8.210 nan 0.000 0.429 16 N N 4.471 123.127 118.700 -0.074 0.000 2.434 16 N HA 0.444 5.185 4.740 0.003 0.000 0.272 16 N C -0.965 174.459 175.510 -0.143 0.000 1.040 16 N CA -0.316 52.675 53.050 -0.098 0.000 0.956 16 N CB 2.277 40.708 38.487 -0.092 0.000 1.108 16 N HN 0.456 nan 8.380 nan 0.000 0.481 17 V N 4.028 123.846 119.914 -0.159 0.000 2.407 17 V HA 0.402 4.524 4.120 0.003 0.000 0.291 17 V C 0.430 176.373 176.094 -0.253 0.000 1.018 17 V CA -0.743 61.427 62.300 -0.216 0.000 0.842 17 V CB 1.177 32.905 31.823 -0.159 0.000 0.996 17 V HN 0.476 nan 8.190 nan 0.000 0.426 18 I N 5.748 126.058 120.570 -0.434 0.000 2.396 18 I HA 0.241 4.413 4.170 0.003 0.000 0.289 18 I C -0.143 175.850 176.117 -0.207 0.000 1.056 18 I CA -0.259 60.821 61.300 -0.367 0.000 1.365 18 I CB 0.750 38.360 38.000 -0.650 0.000 1.407 18 I HN 0.348 nan 8.210 nan 0.000 0.509 19 I N 7.075 127.622 120.570 -0.037 0.000 2.416 19 I HA 0.086 4.258 4.170 0.003 0.000 0.288 19 I C 1.188 177.390 176.117 0.143 0.000 1.051 19 I CA 0.370 61.681 61.300 0.020 0.000 1.375 19 I CB 0.732 38.733 38.000 0.000 0.000 1.407 19 I HN 0.709 nan 8.210 nan 0.000 0.516 20 E N 5.342 125.629 120.200 0.147 0.000 2.162 20 E HA 0.248 4.600 4.350 0.003 0.000 0.193 20 E C -0.155 176.511 176.600 0.110 0.000 0.953 20 E CA 0.638 57.135 56.400 0.161 0.000 0.849 20 E CB 0.526 30.384 29.700 0.263 0.000 0.810 20 E HN 0.472 nan 8.360 nan 0.000 0.470 21 I N 2.337 122.956 120.570 0.082 0.000 2.439 21 I HA 0.289 4.460 4.170 0.003 0.000 0.285 21 I C -2.628 173.483 176.117 -0.010 0.000 1.021 21 I CA -2.686 58.613 61.300 -0.002 0.000 1.091 21 I CB 1.960 39.747 38.000 -0.354 0.000 1.242 21 I HN -0.224 nan 8.210 nan 0.000 0.439 22 P HA 0.182 nan 4.420 nan 0.000 0.275 22 P C -0.362 176.969 177.300 0.051 0.000 1.228 22 P CA -0.599 62.526 63.100 0.042 0.000 0.786 22 P CB 0.530 32.259 31.700 0.049 0.000 0.927 23 M N 0.324 119.958 119.600 0.056 0.000 2.249 23 M HA 0.151 4.632 4.480 0.003 0.000 0.340 23 M C 0.029 176.361 176.300 0.052 0.000 1.166 23 M CA 0.355 55.685 55.300 0.051 0.000 1.115 23 M CB -0.399 32.226 32.600 0.042 0.000 1.606 23 M HN 0.216 nan 8.290 nan 0.000 0.448 24 N N 1.152 119.874 118.700 0.038 0.000 2.714 24 N HA -0.151 4.590 4.740 0.003 0.000 0.252 24 N C -0.204 175.345 175.510 0.066 0.000 1.014 24 N CA 1.255 54.333 53.050 0.046 0.000 0.735 24 N CB -1.409 37.103 38.487 0.043 0.000 0.924 24 N HN 0.919 nan 8.380 nan 0.000 0.540 25 S N -1.694 114.054 115.700 0.079 0.000 2.562 25 S HA 0.539 5.011 4.470 0.003 0.000 0.246 25 S C 1.056 175.708 174.600 0.087 0.000 1.056 25 S CA 0.393 58.643 58.200 0.083 0.000 1.042 25 S CB 0.895 64.149 63.200 0.090 0.000 0.822 25 S HN 1.037 nan 8.310 nan 0.000 0.465 26 G N 3.071 111.924 108.800 0.089 0.000 2.632 26 G HA2 -0.179 3.782 3.960 0.003 0.000 0.224 26 G HA3 -0.179 3.782 3.960 0.003 0.000 0.224 26 G C -2.028 172.930 174.900 0.098 0.000 1.341 26 G CA -0.205 44.948 45.100 0.088 0.000 0.880 26 G HN 0.304 nan 8.290 nan 0.000 0.566 27 P HA 0.193 nan 4.420 nan 0.000 0.231 27 P C 0.846 178.135 177.300 -0.017 0.000 1.168 27 P CA 0.500 63.649 63.100 0.082 0.000 0.779 27 P CB 0.097 31.867 31.700 0.116 0.000 0.844 28 I N 1.400 121.884 120.570 -0.143 0.000 2.452 28 I HA 0.145 4.317 4.170 0.003 0.000 0.287 28 I C 0.785 176.642 176.117 -0.433 0.000 1.079 28 I CA -0.601 60.420 61.300 -0.465 0.000 1.387 28 I CB -0.279 37.283 38.000 -0.731 0.000 1.404 28 I HN -0.068 nan 8.210 nan 0.000 0.522 29 K N 7.119 127.280 120.400 -0.398 0.000 2.281 29 K HA 0.359 4.681 4.320 0.003 0.000 0.272 29 K C -1.325 175.087 176.600 -0.314 0.000 1.048 29 K CA -0.390 55.776 56.287 -0.201 0.000 0.898 29 K CB 0.619 33.135 32.500 0.028 0.000 1.128 29 K HN 0.287 nan 8.250 nan 0.000 0.460 30 Y N 1.766 122.026 120.300 -0.066 0.000 2.419 30 Y HA 0.357 4.908 4.550 0.002 0.000 0.328 30 Y C 0.023 175.918 175.900 -0.008 0.000 1.162 30 Y CA -0.570 57.487 58.100 -0.071 0.000 1.174 30 Y CB 1.693 40.074 38.460 -0.132 0.000 1.228 30 Y HN 0.574 nan 8.280 nan 0.000 0.473 31 E N 1.389 121.692 120.200 0.172 0.000 2.321 31 E HA 0.370 4.722 4.350 0.003 0.000 0.278 31 E C -1.841 174.817 176.600 0.097 0.000 0.902 31 E CA -0.732 55.753 56.400 0.143 0.000 0.758 31 E CB 1.128 30.903 29.700 0.125 0.000 1.213 31 E HN 0.439 nan 8.360 nan 0.000 0.426 32 F N 2.341 122.389 119.950 0.163 0.000 2.495 32 F HA 0.116 4.644 4.527 0.003 0.000 0.365 32 F C 0.680 176.499 175.800 0.031 0.000 1.090 32 F CA 0.194 58.276 58.000 0.138 0.000 1.235 32 F CB 0.666 39.764 39.000 0.164 0.000 1.119 32 F HN 0.412 nan 8.300 nan 0.000 0.562 33 D N 2.947 123.531 120.400 0.307 0.000 2.316 33 D HA 0.177 4.819 4.640 0.003 0.000 0.245 33 D C 0.541 176.896 176.300 0.091 0.000 1.171 33 D CA -0.225 53.835 54.000 0.100 0.000 0.856 33 D CB 1.037 41.860 40.800 0.038 0.000 1.090 33 D HN 0.323 nan 8.370 nan 0.000 0.476 34 K N 2.134 122.521 120.400 -0.022 0.000 2.288 34 K HA -0.034 4.288 4.320 0.003 0.000 0.201 34 K C 1.548 178.126 176.600 -0.038 0.000 1.048 34 K CA 0.509 56.760 56.287 -0.060 0.000 0.956 34 K CB 0.122 32.542 32.500 -0.133 0.000 0.746 34 K HN 0.509 nan 8.250 nan 0.000 0.461 35 E N 0.208 120.391 120.200 -0.028 0.000 2.077 35 E HA -0.170 4.181 4.350 0.003 0.000 0.193 35 E C 1.268 177.880 176.600 0.020 0.000 0.989 35 E CA 1.657 58.048 56.400 -0.014 0.000 0.800 35 E CB 0.189 29.873 29.700 -0.026 0.000 0.746 35 E HN 0.385 nan 8.360 nan 0.000 0.452 36 S N -2.331 113.408 115.700 0.066 0.000 2.506 36 S HA 0.266 4.738 4.470 0.003 0.000 0.219 36 S C 1.515 176.183 174.600 0.113 0.000 1.031 36 S CA 0.428 58.692 58.200 0.107 0.000 0.911 36 S CB 1.077 64.387 63.200 0.184 0.000 0.812 36 S HN 0.414 nan 8.310 nan 0.000 0.497 37 G N 1.320 110.195 108.800 0.125 0.000 2.176 37 G HA2 -0.084 3.878 3.960 0.003 0.000 0.253 37 G HA3 -0.084 3.878 3.960 0.003 0.000 0.253 37 G C 0.247 175.349 174.900 0.337 0.000 0.979 37 G CA -0.005 45.157 45.100 0.104 0.000 0.641 37 G HN 1.239 nan 8.290 nan 0.000 0.530 38 A N -0.416 122.627 122.820 0.371 0.000 2.302 38 A HA 0.782 5.103 4.320 0.003 0.000 0.285 38 A C 0.131 177.914 177.584 0.331 0.000 1.105 38 A CA -0.228 52.007 52.037 0.330 0.000 0.816 38 A CB 1.024 20.136 19.000 0.187 0.000 1.067 38 A HN 1.307 nan 8.150 nan 0.000 0.489 39 L N 2.029 123.249 121.223 -0.005 0.000 2.261 39 L HA 0.537 4.878 4.340 0.003 0.000 0.289 39 L C -1.224 175.585 176.870 -0.102 0.000 1.059 39 L CA 0.183 54.825 54.840 -0.330 0.000 0.816 39 L CB -0.399 41.290 42.059 -0.617 0.000 1.191 39 L HN 0.526 nan 8.230 nan 0.000 0.431 40 F N 3.770 123.689 119.950 -0.052 0.000 2.397 40 F HA 0.423 4.952 4.527 0.003 0.000 0.331 40 F C 0.219 176.058 175.800 0.065 0.000 1.090 40 F CA -0.534 57.481 58.000 0.025 0.000 1.065 40 F CB 1.536 40.549 39.000 0.021 0.000 1.184 40 F HN 0.048 nan 8.300 nan 0.000 0.499 41 V N 2.947 122.964 119.914 0.173 0.000 2.479 41 V HA -0.039 4.082 4.120 0.003 0.000 0.281 41 V C 0.470 176.585 176.094 0.036 0.000 1.031 41 V CA 0.213 62.488 62.300 -0.041 0.000 1.038 41 V CB 0.892 32.598 31.823 -0.195 0.000 0.981 41 V HN 0.843 nan 8.190 nan 0.000 0.478 42 D N 3.452 123.835 120.400 -0.029 0.000 2.240 42 D HA 0.111 4.752 4.640 0.003 0.000 0.206 42 D C 0.907 177.210 176.300 0.005 0.000 0.963 42 D CA 0.404 54.417 54.000 0.021 0.000 0.863 42 D CB 0.459 41.281 40.800 0.037 0.000 0.973 42 D HN 0.574 nan 8.370 nan 0.000 0.501 43 R N -0.916 119.539 120.500 -0.076 0.000 2.633 43 R HA 0.220 4.562 4.340 0.003 0.000 0.255 43 R C -1.897 174.326 176.300 -0.128 0.000 1.106 43 R CA -0.541 55.552 56.100 -0.011 0.000 0.959 43 R CB 0.268 30.582 30.300 0.024 0.000 1.259 43 R HN -0.138 nan 8.270 nan 0.000 0.453 44 F N 5.003 124.937 119.950 -0.027 0.000 2.335 44 F HA 0.381 4.909 4.527 0.002 0.000 0.365 44 F C 0.771 176.570 175.800 -0.001 0.000 1.122 44 F CA -0.452 57.533 58.000 -0.024 0.000 1.151 44 F CB 1.091 40.080 39.000 -0.019 0.000 1.282 44 F HN 0.231 nan 8.300 nan 0.000 0.513 45 M N 3.396 123.075 119.600 0.132 0.000 2.252 45 M HA -0.000 4.481 4.480 0.003 0.000 0.333 45 M C 0.966 177.327 176.300 0.101 0.000 1.111 45 M CA 0.408 55.771 55.300 0.106 0.000 1.140 45 M CB 0.643 33.316 32.600 0.122 0.000 1.538 45 M HN 0.568 nan 8.290 nan 0.000 0.448 46 Q N 0.538 120.375 119.800 0.061 0.000 2.319 46 Q HA 0.102 4.444 4.340 0.003 0.000 0.209 46 Q C 0.803 176.825 176.000 0.037 0.000 0.884 46 Q CA 0.317 56.148 55.803 0.047 0.000 0.938 46 Q CB 0.277 29.031 28.738 0.027 0.000 1.098 46 Q HN 0.898 nan 8.270 nan 0.000 0.517 47 T N -1.409 113.167 114.554 0.037 0.000 2.814 47 T HA 0.181 4.533 4.350 0.003 0.000 0.284 47 T C 1.304 176.038 174.700 0.057 0.000 0.998 47 T CA 0.126 62.247 62.100 0.036 0.000 0.935 47 T CB 1.009 69.890 68.868 0.021 0.000 1.167 47 T HN 0.117 nan 8.240 nan 0.000 0.545 48 T N -1.889 112.700 114.554 0.058 0.000 3.144 48 T HA 0.301 4.652 4.350 0.003 0.000 0.249 48 T C 0.714 175.470 174.700 0.093 0.000 1.089 48 T CA -0.362 61.779 62.100 0.067 0.000 0.989 48 T CB -0.650 68.250 68.868 0.052 0.000 0.992 48 T HN 0.541 nan 8.240 nan 0.000 0.540 49 M N 2.571 122.241 119.600 0.117 0.000 2.255 49 M HA 0.471 4.953 4.480 0.003 0.000 0.336 49 M C 0.133 176.578 176.300 0.241 0.000 1.135 49 M CA -0.435 54.978 55.300 0.187 0.000 1.145 49 M CB 1.203 33.915 32.600 0.186 0.000 1.473 49 M HN 0.330 nan 8.290 nan 0.000 0.462 50 S N 0.025 115.865 115.700 0.233 0.000 2.627 50 S HA 0.580 5.051 4.470 0.003 0.000 0.283 50 S C -1.181 173.331 174.600 -0.148 0.000 1.127 50 S CA -1.079 57.221 58.200 0.167 0.000 0.863 50 S CB 0.747 64.018 63.200 0.118 0.000 1.121 50 S HN 0.493 nan 8.310 nan 0.000 0.479 51 Y N 2.677 122.729 120.300 -0.415 0.000 2.610 51 Y HA 0.219 4.770 4.550 0.002 0.000 0.332 51 Y C -1.172 174.381 175.900 -0.578 0.000 1.201 51 Y CA -0.889 56.678 58.100 -0.888 0.000 1.465 51 Y CB 0.541 38.703 38.460 -0.497 0.000 1.283 51 Y HN 0.538 nan 8.280 nan 0.000 0.563 52 P HA 0.084 nan 4.420 nan 0.000 0.251 52 P C -0.467 176.801 177.300 -0.054 0.000 1.223 52 P CA 0.587 63.557 63.100 -0.217 0.000 0.796 52 P CB 0.355 31.945 31.700 -0.184 0.000 1.068 53 C N -0.591 118.705 119.300 -0.008 0.000 3.080 53 C HA 0.399 4.860 4.460 0.003 0.000 0.307 53 C C 0.055 175.110 174.990 0.109 0.000 1.311 53 C CA -0.947 58.115 59.018 0.073 0.000 1.533 53 C CB 1.217 29.035 27.740 0.130 0.000 1.970 53 C HN 0.081 nan 8.230 nan 0.000 0.467 54 N N 1.286 120.033 118.700 0.079 0.000 2.452 54 N HA 0.150 4.891 4.740 0.003 0.000 0.266 54 N C -1.097 174.493 175.510 0.132 0.000 1.209 54 N CA 0.372 53.467 53.050 0.075 0.000 0.929 54 N CB 0.295 38.795 38.487 0.023 0.000 1.063 54 N HN 0.726 nan 8.380 nan 0.000 0.472 55 Y N 1.237 121.531 120.300 -0.010 0.000 2.364 55 Y HA 0.631 5.182 4.550 0.002 0.000 0.340 55 Y C 0.370 176.295 175.900 0.042 0.000 0.975 55 Y CA -0.337 57.778 58.100 0.025 0.000 1.089 55 Y CB 1.104 39.538 38.460 -0.044 0.000 1.192 55 Y HN 0.602 nan 8.280 nan 0.000 0.454 56 G N 3.926 112.313 108.800 -0.689 0.000 2.529 56 G HA2 0.416 4.378 3.960 0.003 0.000 0.238 56 G HA3 0.416 4.378 3.960 0.003 0.000 0.238 56 G C -1.850 172.899 174.900 -0.253 0.000 1.207 56 G CA -0.324 44.559 45.100 -0.362 0.000 0.928 56 G HN 0.848 nan 8.290 nan 0.000 0.495 57 F N -1.122 118.708 119.950 -0.200 0.000 2.643 57 F HA 0.819 5.347 4.527 0.002 0.000 0.314 57 F C -0.880 174.861 175.800 -0.098 0.000 1.096 57 F CA -1.620 56.294 58.000 -0.144 0.000 0.953 57 F CB 1.298 40.242 39.000 -0.093 0.000 1.345 57 F HN 0.396 nan 8.300 nan 0.000 0.468 58 I N 4.069 124.655 120.570 0.026 0.000 2.337 58 I HA 0.290 4.461 4.170 0.003 0.000 0.291 58 I C -2.127 174.034 176.117 0.074 0.000 1.046 58 I CA -1.968 59.303 61.300 -0.048 0.000 1.324 58 I CB 0.842 38.838 38.000 -0.006 0.000 1.409 58 I HN 0.335 nan 8.210 nan 0.000 0.494 59 P HA -0.012 nan 4.420 nan 0.000 0.272 59 P C -0.093 177.233 177.300 0.044 0.000 1.230 59 P CA 0.173 63.301 63.100 0.047 0.000 0.788 59 P CB 0.646 32.276 31.700 -0.117 0.000 0.949 60 D N -1.208 119.223 120.400 0.051 0.000 2.870 60 D HA -0.120 4.522 4.640 0.003 0.000 0.228 60 D C -0.608 175.703 176.300 0.018 0.000 1.147 60 D CA 1.588 55.597 54.000 0.015 0.000 0.757 60 D CB -1.523 39.273 40.800 -0.007 0.000 1.091 60 D HN 0.616 nan 8.370 nan 0.000 0.429 61 T N -2.474 112.104 114.554 0.039 0.000 2.907 61 T HA 0.689 5.040 4.350 0.003 0.000 0.292 61 T C -0.642 174.065 174.700 0.011 0.000 1.043 61 T CA -1.099 61.017 62.100 0.027 0.000 1.003 61 T CB 2.354 71.246 68.868 0.042 0.000 1.084 61 T HN 0.163 nan 8.240 nan 0.000 0.483 62 L N 1.627 122.850 121.223 0.000 0.000 2.446 62 L HA 0.650 4.991 4.340 0.003 0.000 0.268 62 L C -0.106 176.759 176.870 -0.009 0.000 0.975 62 L CA -0.103 54.730 54.840 -0.012 0.000 0.848 62 L CB 1.938 43.987 42.059 -0.017 0.000 1.225 62 L HN 0.909 nan 8.230 nan 0.000 0.410 63 S N 2.490 118.183 115.700 -0.012 0.000 2.641 63 S HA 0.258 4.730 4.470 0.003 0.000 0.261 63 S C 1.194 175.786 174.600 -0.014 0.000 1.257 63 S CA -0.517 57.677 58.200 -0.009 0.000 0.983 63 S CB 0.659 63.854 63.200 -0.008 0.000 0.990 63 S HN 0.752 nan 8.310 nan 0.000 0.572 64 N N 1.924 120.616 118.700 -0.013 0.000 2.205 64 N HA -0.130 4.612 4.740 0.003 0.000 0.186 64 N C 1.000 176.498 175.510 -0.020 0.000 1.015 64 N CA 1.201 54.242 53.050 -0.015 0.000 0.862 64 N CB -0.276 38.203 38.487 -0.014 0.000 0.986 64 N HN 0.682 nan 8.380 nan 0.000 0.429 65 D N -1.187 119.199 120.400 -0.023 0.000 2.328 65 D HA 0.079 4.720 4.640 0.003 0.000 0.221 65 D C 1.179 177.459 176.300 -0.033 0.000 1.072 65 D CA 0.638 54.621 54.000 -0.028 0.000 0.850 65 D CB -0.066 40.716 40.800 -0.030 0.000 0.922 65 D HN 0.247 nan 8.370 nan 0.000 0.516 66 G N 0.163 108.943 108.800 -0.033 0.000 2.195 66 G HA2 -0.227 3.734 3.960 0.003 0.000 0.246 66 G HA3 -0.227 3.734 3.960 0.003 0.000 0.246 66 G C -0.160 174.708 174.900 -0.054 0.000 0.984 66 G CA 0.167 45.242 45.100 -0.040 0.000 0.633 66 G HN 0.432 nan 8.290 nan 0.000 0.525 67 D N 1.737 122.105 120.400 -0.054 0.000 2.277 67 D HA 0.518 5.159 4.640 0.003 0.000 0.250 67 D C -1.972 174.287 176.300 -0.069 0.000 1.032 67 D CA -1.321 52.631 54.000 -0.079 0.000 0.947 67 D CB 1.385 42.146 40.800 -0.065 0.000 1.159 67 D HN 0.130 nan 8.370 nan 0.000 0.460 68 P HA -0.019 nan 4.420 nan 0.000 0.270 68 P C -0.110 177.207 177.300 0.029 0.000 1.223 68 P CA -0.319 62.764 63.100 -0.027 0.000 0.785 68 P CB 0.525 32.200 31.700 -0.042 0.000 0.923 69 V N 2.975 122.928 119.914 0.064 0.000 2.485 69 V HA -0.016 4.106 4.120 0.003 0.000 0.287 69 V C 0.753 176.896 176.094 0.081 0.000 1.022 69 V CA 0.654 62.988 62.300 0.056 0.000 1.067 69 V CB -0.534 31.311 31.823 0.038 0.000 0.967 69 V HN 0.489 nan 8.190 nan 0.000 0.479 70 D N 3.731 124.170 120.400 0.066 0.000 2.255 70 D HA 0.528 5.169 4.640 0.003 0.000 0.249 70 D C -0.405 175.905 176.300 0.017 0.000 1.078 70 D CA -0.015 54.011 54.000 0.042 0.000 0.896 70 D CB 2.130 43.025 40.800 0.157 0.000 1.194 70 D HN 0.297 nan 8.370 nan 0.000 0.429 71 V N 2.268 122.129 119.914 -0.087 0.000 2.760 71 V HA 0.339 4.460 4.120 0.003 0.000 0.309 71 V C -0.140 175.969 176.094 0.025 0.000 1.077 71 V CA -0.844 61.440 62.300 -0.027 0.000 0.910 71 V CB 2.041 33.830 31.823 -0.058 0.000 1.008 71 V HN 0.329 nan 8.190 nan 0.000 0.424 72 L N 4.269 125.587 121.223 0.157 0.000 2.262 72 L HA 0.497 4.839 4.340 0.003 0.000 0.288 72 L C -0.395 176.532 176.870 0.095 0.000 1.035 72 L CA -0.549 54.431 54.840 0.234 0.000 0.820 72 L CB 1.634 43.872 42.059 0.297 0.000 1.204 72 L HN 0.428 nan 8.230 nan 0.000 0.424 73 V N 4.946 124.884 119.914 0.041 0.000 2.353 73 V HA 0.127 4.249 4.120 0.003 0.000 0.264 73 V C 0.464 176.515 176.094 -0.071 0.000 1.049 73 V CA -0.576 61.691 62.300 -0.054 0.000 0.896 73 V CB 1.348 33.117 31.823 -0.091 0.000 1.025 73 V HN 0.380 nan 8.190 nan 0.000 0.475 74 V N 5.441 125.285 119.914 -0.117 0.000 2.529 74 V HA 0.543 4.665 4.120 0.003 0.000 0.292 74 V C 0.640 176.538 176.094 -0.327 0.000 1.028 74 V CA 0.676 62.900 62.300 -0.127 0.000 1.074 74 V CB 0.548 32.334 31.823 -0.061 0.000 0.958 74 V HN 1.057 nan 8.190 nan 0.000 0.481 75 A N 3.074 125.805 122.820 -0.149 0.000 2.602 75 A HA 0.659 4.981 4.320 0.003 0.000 0.290 75 A C -0.024 177.564 177.584 0.007 0.000 1.114 75 A CA -0.535 51.418 52.037 -0.140 0.000 0.683 75 A CB 0.884 19.831 19.000 -0.089 0.000 1.281 75 A HN 0.862 nan 8.150 nan 0.000 0.416 76 H N -0.942 118.235 119.070 0.178 0.000 2.563 76 H HA 0.226 4.783 4.556 0.003 0.000 0.264 76 H C -0.355 174.675 175.328 -0.497 0.000 0.957 76 H CA 0.961 56.938 56.048 -0.119 0.000 1.173 76 H CB 0.228 29.903 29.762 -0.145 0.000 1.420 76 H HN 0.697 nan 8.280 nan 0.000 0.551 77 H N -1.252 117.927 119.070 0.183 0.000 3.012 77 H HA 0.218 4.775 4.556 0.002 0.000 0.367 77 H C -2.416 172.954 175.328 0.070 0.000 1.211 77 H CA -2.182 53.933 56.048 0.112 0.000 1.139 77 H CB 1.800 31.622 29.762 0.100 0.000 1.838 77 H HN -0.030 nan 8.280 nan 0.000 0.550 78 P HA 0.176 nan 4.420 nan 0.000 0.274 78 P C -0.756 176.596 177.300 0.086 0.000 1.256 78 P CA -0.320 62.844 63.100 0.106 0.000 0.795 78 P CB 1.344 33.097 31.700 0.088 0.000 1.038 79 V N 0.438 120.380 119.914 0.048 0.000 2.971 79 V HA 0.201 4.322 4.120 0.003 0.000 0.309 79 V C 0.127 176.222 176.094 0.002 0.000 1.130 79 V CA -1.050 61.263 62.300 0.021 0.000 0.964 79 V CB 2.500 34.331 31.823 0.013 0.000 1.029 79 V HN 0.512 nan 8.190 nan 0.000 0.427 80 V N 3.035 122.939 119.914 -0.018 0.000 2.763 80 V HA 0.354 4.475 4.120 0.003 0.000 0.306 80 V C -2.335 173.728 176.094 -0.052 0.000 1.059 80 V CA -1.298 60.978 62.300 -0.040 0.000 1.138 80 V CB 0.005 31.796 31.823 -0.055 0.000 0.940 80 V HN 0.754 nan 8.190 nan 0.000 0.489 81 P HA 0.300 nan 4.420 nan 0.000 0.265 81 P C 1.029 178.305 177.300 -0.040 0.000 1.193 81 P CA 1.683 64.713 63.100 -0.118 0.000 0.765 81 P CB 0.736 32.215 31.700 -0.368 0.000 0.823 82 G N 1.480 110.365 108.800 0.141 0.000 2.195 82 G HA2 -0.233 3.729 3.960 0.003 0.000 0.246 82 G HA3 -0.233 3.729 3.960 0.003 0.000 0.246 82 G C 0.341 175.245 174.900 0.006 0.000 0.984 82 G CA 0.275 45.542 45.100 0.278 0.000 0.633 82 G HN 0.822 nan 8.290 nan 0.000 0.525 83 S N -0.565 115.119 115.700 -0.027 0.000 2.610 83 S HA 0.732 5.203 4.470 0.003 0.000 0.273 83 S C 0.012 174.576 174.600 -0.061 0.000 1.274 83 S CA -0.146 58.008 58.200 -0.076 0.000 1.023 83 S CB 2.478 65.638 63.200 -0.068 0.000 0.962 83 S HN 1.070 nan 8.310 nan 0.000 0.523 84 V N 2.964 122.831 119.914 -0.078 0.000 2.398 84 V HA 0.435 4.556 4.120 0.003 0.000 0.286 84 V C -0.153 175.895 176.094 -0.076 0.000 1.026 84 V CA -0.722 61.527 62.300 -0.085 0.000 0.868 84 V CB 0.856 32.629 31.823 -0.082 0.000 0.982 84 V HN 0.841 nan 8.190 nan 0.000 0.443 85 I N 4.392 124.912 120.570 -0.084 0.000 2.359 85 I HA 0.425 4.597 4.170 0.003 0.000 0.294 85 I C 0.129 176.196 176.117 -0.083 0.000 0.987 85 I CA -0.700 60.554 61.300 -0.077 0.000 1.225 85 I CB 1.347 39.299 38.000 -0.081 0.000 1.366 85 I HN 0.508 nan 8.210 nan 0.000 0.466 86 K N 5.597 125.956 120.400 -0.069 0.000 2.276 86 K HA 0.538 4.859 4.320 0.003 0.000 0.285 86 K C -1.013 175.544 176.600 -0.072 0.000 1.062 86 K CA -0.398 55.851 56.287 -0.064 0.000 0.918 86 K CB 0.964 33.437 32.500 -0.046 0.000 1.055 86 K HN 0.597 nan 8.250 nan 0.000 0.477 87 C N 1.689 120.943 119.300 -0.077 0.000 3.108 87 C HA 0.585 5.046 4.460 0.003 0.000 0.321 87 C C -0.579 174.370 174.990 -0.067 0.000 1.357 87 C CA -1.248 57.716 59.018 -0.091 0.000 1.562 87 C CB 1.595 29.270 27.740 -0.108 0.000 2.003 87 C HN 0.903 nan 8.230 nan 0.000 0.460 88 R N 0.804 121.262 120.500 -0.070 0.000 2.621 88 R HA 0.790 5.132 4.340 0.003 0.000 0.292 88 R C -0.759 175.513 176.300 -0.046 0.000 0.969 88 R CA -0.257 55.815 56.100 -0.046 0.000 0.887 88 R CB 1.271 31.552 30.300 -0.031 0.000 1.180 88 R HN 0.798 nan 8.270 nan 0.000 0.450 89 A N 3.223 126.026 122.820 -0.028 0.000 2.401 89 A HA 0.349 4.670 4.320 0.003 0.000 0.259 89 A C 0.881 178.461 177.584 -0.007 0.000 1.103 89 A CA -0.703 51.325 52.037 -0.015 0.000 0.789 89 A CB -0.153 18.845 19.000 -0.004 0.000 1.035 89 A HN 1.006 nan 8.150 nan 0.000 0.491 90 I N -0.806 119.765 120.570 0.002 0.000 4.403 90 I HA 0.597 4.768 4.170 0.003 0.000 0.331 90 I C 0.623 176.755 176.117 0.026 0.000 1.327 90 I CA 0.229 61.532 61.300 0.005 0.000 1.175 90 I CB 0.411 38.406 38.000 -0.009 0.000 1.165 90 I HN 0.738 nan 8.210 nan 0.000 0.413 91 G N 0.778 109.610 108.800 0.053 0.000 2.341 91 G HA2 0.531 4.492 3.960 0.003 0.000 0.299 91 G HA3 0.531 4.492 3.960 0.003 0.000 0.299 91 G C -1.850 173.127 174.900 0.127 0.000 1.274 91 G CA -0.300 44.857 45.100 0.096 0.000 0.853 91 G HN -0.046 nan 8.290 nan 0.000 0.493 92 V N 0.029 120.053 119.914 0.183 0.000 2.760 92 V HA 0.643 4.765 4.120 0.003 0.000 0.309 92 V C -0.949 175.232 176.094 0.145 0.000 1.077 92 V CA -0.749 61.629 62.300 0.130 0.000 0.910 92 V CB 1.768 33.630 31.823 0.066 0.000 1.008 92 V HN 0.867 nan 8.190 nan 0.000 0.424 93 L N 4.525 125.735 121.223 -0.023 0.000 2.257 93 L HA 0.672 5.014 4.340 0.003 0.000 0.290 93 L C -0.268 176.431 176.870 -0.285 0.000 1.044 93 L CA -0.075 54.568 54.840 -0.328 0.000 0.810 93 L CB 1.090 42.886 42.059 -0.438 0.000 1.193 93 L HN 0.722 nan 8.230 nan 0.000 0.425 94 M N 6.362 125.782 119.600 -0.301 0.000 2.144 94 M HA 0.579 5.061 4.480 0.003 0.000 0.356 94 M C -0.603 175.570 176.300 -0.212 0.000 1.217 94 M CA 0.650 55.834 55.300 -0.194 0.000 1.087 94 M CB 1.121 33.650 32.600 -0.119 0.000 1.609 94 M HN 0.570 nan 8.290 nan 0.000 0.467 95 M N 1.288 120.794 119.600 -0.156 0.000 2.618 95 M HA 0.513 4.994 4.480 0.003 0.000 0.281 95 M C -0.974 175.287 176.300 -0.065 0.000 1.267 95 M CA -0.831 54.397 55.300 -0.119 0.000 0.845 95 M CB 2.581 35.088 32.600 -0.154 0.000 1.732 95 M HN 0.449 nan 8.290 nan 0.000 0.461 96 E N 1.550 121.740 120.200 -0.017 0.000 2.222 96 E HA 0.377 4.729 4.350 0.003 0.000 0.267 96 E C -1.825 174.713 176.600 -0.102 0.000 0.884 96 E CA -0.436 55.956 56.400 -0.013 0.000 0.764 96 E CB 2.029 31.793 29.700 0.106 0.000 1.169 96 E HN 0.713 nan 8.360 nan 0.000 0.413 97 D N 1.922 122.132 120.400 -0.318 0.000 2.666 97 D HA 0.039 4.681 4.640 0.003 0.000 0.252 97 D C 1.050 176.607 176.300 -1.237 0.000 1.143 97 D CA -0.411 53.148 54.000 -0.735 0.000 1.096 97 D CB 0.084 40.615 40.800 -0.448 0.000 1.260 97 D HN 0.428 nan 8.370 nan 0.000 0.633 98 E N -0.070 119.256 120.200 -1.457 0.000 2.204 98 E HA -0.166 4.186 4.350 0.003 0.000 0.195 98 E C 0.968 177.326 176.600 -0.404 0.000 0.990 98 E CA 1.506 57.276 56.400 -1.051 0.000 0.821 98 E CB -0.575 28.669 29.700 -0.760 0.000 0.750 98 E HN 0.368 nan 8.360 nan 0.000 0.477 99 S N -0.658 114.841 115.700 -0.335 0.000 2.575 99 S HA 0.524 4.995 4.470 0.003 0.000 0.237 99 S C 0.795 175.316 174.600 -0.131 0.000 0.975 99 S CA 0.097 58.194 58.200 -0.173 0.000 0.960 99 S CB 0.284 63.403 63.200 -0.136 0.000 0.822 99 S HN 0.655 nan 8.310 nan 0.000 0.472 100 G N 1.172 109.880 108.800 -0.152 0.000 2.378 100 G HA2 -0.001 3.960 3.960 0.003 0.000 0.198 100 G HA3 -0.001 3.960 3.960 0.003 0.000 0.198 100 G C -0.761 174.088 174.900 -0.085 0.000 1.223 100 G CA -0.540 44.510 45.100 -0.083 0.000 1.088 100 G HN 0.771 nan 8.290 nan 0.000 0.530 101 L N 1.210 122.403 121.223 -0.052 0.000 2.506 101 L HA 0.581 4.922 4.340 0.003 0.000 0.281 101 L C -0.047 176.787 176.870 -0.059 0.000 1.228 101 L CA 0.986 55.798 54.840 -0.047 0.000 0.850 101 L CB 0.809 42.850 42.059 -0.031 0.000 1.110 101 L HN 0.852 nan 8.230 nan 0.000 0.496 102 D N 3.026 123.389 120.400 -0.063 0.000 2.319 102 D HA 0.291 4.932 4.640 0.003 0.000 0.237 102 D C -1.353 174.897 176.300 -0.083 0.000 1.353 102 D CA -0.306 53.654 54.000 -0.067 0.000 0.992 102 D CB 0.630 41.381 40.800 -0.081 0.000 1.368 102 D HN 0.638 nan 8.370 nan 0.000 0.564 103 E N 2.394 122.558 120.200 -0.060 0.000 2.183 103 E HA 0.497 4.849 4.350 0.003 0.000 0.271 103 E C -0.392 176.179 176.600 -0.048 0.000 0.919 103 E CA -1.048 55.311 56.400 -0.068 0.000 0.781 103 E CB 1.881 31.558 29.700 -0.038 0.000 1.140 103 E HN 0.097 nan 8.360 nan 0.000 0.402 104 K N 2.540 122.893 120.400 -0.077 0.000 2.345 104 K HA 0.404 4.726 4.320 0.003 0.000 0.255 104 K C -0.308 176.299 176.600 0.011 0.000 0.934 104 K CA -0.903 55.376 56.287 -0.013 0.000 0.801 104 K CB 1.774 34.248 32.500 -0.045 0.000 1.137 104 K HN 0.419 nan 8.250 nan 0.000 0.424 105 I N 3.312 123.905 120.570 0.038 0.000 2.692 105 I HA 0.072 4.244 4.170 0.003 0.000 0.284 105 I C 0.610 176.769 176.117 0.069 0.000 1.159 105 I CA -0.303 61.024 61.300 0.045 0.000 1.423 105 I CB 0.113 38.128 38.000 0.025 0.000 1.380 105 I HN 0.353 nan 8.210 nan 0.000 0.580 106 I N 5.329 125.952 120.570 0.089 0.000 2.321 106 I HA 0.488 4.660 4.170 0.003 0.000 0.291 106 I C 0.453 176.591 176.117 0.035 0.000 0.998 106 I CA -0.337 61.023 61.300 0.099 0.000 1.227 106 I CB 0.810 38.915 38.000 0.176 0.000 1.368 106 I HN 0.603 nan 8.210 nan 0.000 0.466 107 A N 6.662 129.478 122.820 -0.007 0.000 2.435 107 A HA 0.933 5.255 4.320 0.003 0.000 0.296 107 A C -0.636 176.857 177.584 -0.152 0.000 1.147 107 A CA -0.522 51.476 52.037 -0.065 0.000 0.775 107 A CB 2.242 21.201 19.000 -0.068 0.000 1.340 107 A HN 0.540 nan 8.150 nan 0.000 0.427 108 V N -2.855 116.928 119.914 -0.218 0.000 3.040 108 V HA 0.799 4.921 4.120 0.003 0.000 0.312 108 V C -3.150 172.711 176.094 -0.389 0.000 1.115 108 V CA -2.789 59.234 62.300 -0.462 0.000 0.998 108 V CB 1.519 33.062 31.823 -0.467 0.000 1.042 108 V HN 0.640 nan 8.190 nan 0.000 0.433 109 P HA 0.229 nan 4.420 nan 0.000 0.269 109 P C 0.278 177.505 177.300 -0.122 0.000 1.215 109 P CA 0.261 63.210 63.100 -0.252 0.000 0.780 109 P CB 0.198 31.771 31.700 -0.210 0.000 0.898 110 T N -1.267 113.252 114.554 -0.059 0.000 2.734 110 T HA 0.042 4.394 4.350 0.003 0.000 0.314 110 T C 1.242 175.963 174.700 0.035 0.000 1.057 110 T CA -0.109 61.984 62.100 -0.011 0.000 1.047 110 T CB -0.138 68.723 68.868 -0.011 0.000 0.991 110 T HN 0.176 nan 8.240 nan 0.000 0.540 111 S N 0.216 115.947 115.700 0.051 0.000 2.453 111 S HA -0.022 4.450 4.470 0.003 0.000 0.231 111 S C 1.921 176.559 174.600 0.064 0.000 1.005 111 S CA 0.421 58.668 58.200 0.078 0.000 0.949 111 S CB -0.224 63.018 63.200 0.071 0.000 0.774 111 S HN 0.644 nan 8.310 nan 0.000 0.510 112 K N 0.939 121.363 120.400 0.041 0.000 2.217 112 K HA 0.097 4.419 4.320 0.003 0.000 0.202 112 K C 1.620 178.243 176.600 0.038 0.000 1.051 112 K CA 0.716 57.023 56.287 0.033 0.000 0.952 112 K CB -0.148 32.363 32.500 0.018 0.000 0.736 112 K HN 0.379 nan 8.250 nan 0.000 0.453 113 L N -0.080 121.168 121.223 0.041 0.000 2.168 113 L HA 0.079 4.421 4.340 0.003 0.000 0.203 113 L C 0.534 177.459 176.870 0.091 0.000 1.078 113 L CA 0.592 55.460 54.840 0.046 0.000 0.780 113 L CB 0.077 42.149 42.059 0.021 0.000 0.939 113 L HN 0.055 nan 8.230 nan 0.000 0.451 114 D N -0.412 120.066 120.400 0.130 0.000 2.375 114 D HA 0.137 4.778 4.640 0.003 0.000 0.241 114 D C 0.333 176.776 176.300 0.239 0.000 1.361 114 D CA -0.313 53.820 54.000 0.221 0.000 0.995 114 D CB 1.820 42.833 40.800 0.355 0.000 1.312 114 D HN -0.072 nan 8.370 nan 0.000 0.576 115 I N 2.908 123.575 120.570 0.163 0.000 2.454 115 I HA -0.187 3.984 4.170 0.003 0.000 0.254 115 I C 2.200 178.405 176.117 0.146 0.000 1.156 115 I CA 1.908 63.289 61.300 0.134 0.000 1.433 115 I CB -0.083 37.970 38.000 0.088 0.000 1.082 115 I HN 0.526 nan 8.210 nan 0.000 0.432 116 T N -2.713 111.920 114.554 0.132 0.000 3.077 116 T HA -0.124 4.228 4.350 0.003 0.000 0.269 116 T C 1.317 175.964 174.700 -0.088 0.000 1.146 116 T CA 0.947 63.079 62.100 0.052 0.000 1.091 116 T CB -0.811 68.066 68.868 0.015 0.000 0.892 116 T HN 0.286 nan 8.240 nan 0.000 0.533 117 F N 0.789 120.787 119.950 0.080 0.000 2.695 117 F HA 0.335 4.863 4.527 0.002 0.000 0.303 117 F C 1.771 177.524 175.800 -0.078 0.000 1.091 117 F CA -0.911 57.051 58.000 -0.064 0.000 1.300 117 F CB -0.030 38.920 39.000 -0.083 0.000 1.071 117 F HN 0.134 nan 8.300 nan 0.000 0.578 118 D N 0.369 120.867 120.400 0.163 0.000 2.158 118 D HA -0.255 4.386 4.640 0.003 0.000 0.197 118 D C 1.976 178.339 176.300 0.106 0.000 0.995 118 D CA 1.840 55.917 54.000 0.128 0.000 0.846 118 D CB -0.052 40.827 40.800 0.131 0.000 0.941 118 D HN 0.577 nan 8.370 nan 0.000 0.456 119 H N -1.677 117.419 119.070 0.042 0.000 2.551 119 H HA 0.236 4.794 4.556 0.002 0.000 0.266 119 H C 0.309 175.656 175.328 0.033 0.000 0.977 119 H CA -0.074 55.988 56.048 0.024 0.000 1.163 119 H CB -0.256 29.508 29.762 0.002 0.000 1.381 119 H HN 0.096 nan 8.280 nan 0.000 0.581 120 I N 2.553 122.941 120.570 -0.302 0.000 2.281 120 I HA 0.104 4.276 4.170 0.003 0.000 0.293 120 I C 0.350 176.436 176.117 -0.051 0.000 1.085 120 I CA -0.069 61.118 61.300 -0.189 0.000 1.257 120 I CB 1.080 38.983 38.000 -0.160 0.000 1.430 120 I HN 0.319 nan 8.210 nan 0.000 0.489 121 K N 5.457 125.840 120.400 -0.029 0.000 2.412 121 K HA 0.220 4.542 4.320 0.003 0.000 0.202 121 K C -0.134 176.459 176.600 -0.012 0.000 1.102 121 K CA 0.148 56.429 56.287 -0.009 0.000 1.027 121 K CB 0.893 33.397 32.500 0.005 0.000 0.931 121 K HN 0.660 nan 8.250 nan 0.000 0.557 122 E N -0.473 119.713 120.200 -0.023 0.000 2.423 122 E HA 0.168 4.520 4.350 0.003 0.000 0.280 122 E C 0.044 176.610 176.600 -0.057 0.000 1.030 122 E CA -0.802 55.581 56.400 -0.028 0.000 0.812 122 E CB 0.590 30.276 29.700 -0.022 0.000 1.313 122 E HN -0.316 nan 8.360 nan 0.000 0.456 123 L N 1.010 122.184 121.223 -0.082 0.000 2.129 123 L HA -0.143 4.198 4.340 0.003 0.000 0.212 123 L C 1.373 178.128 176.870 -0.193 0.000 1.087 123 L CA 1.756 56.493 54.840 -0.173 0.000 0.757 123 L CB -1.044 40.859 42.059 -0.259 0.000 0.896 123 L HN 0.699 nan 8.230 nan 0.000 0.434 124 D N -0.483 119.837 120.400 -0.134 0.000 2.263 124 D HA -0.152 4.489 4.640 0.003 0.000 0.208 124 D C 1.624 177.880 176.300 -0.072 0.000 0.971 124 D CA 0.797 54.734 54.000 -0.105 0.000 0.867 124 D CB -0.009 40.752 40.800 -0.065 0.000 0.929 124 D HN 0.370 nan 8.370 nan 0.000 0.492 125 D N -0.357 120.006 120.400 -0.061 0.000 2.289 125 D HA 0.017 4.658 4.640 0.003 0.000 0.207 125 D C 0.825 177.101 176.300 -0.040 0.000 0.966 125 D CA 0.092 54.070 54.000 -0.035 0.000 0.868 125 D CB 0.398 41.175 40.800 -0.039 0.000 0.943 125 D HN 0.243 nan 8.370 nan 0.000 0.514 126 L N 1.444 122.628 121.223 -0.064 0.000 2.439 126 L HA 0.121 4.463 4.340 0.003 0.000 0.269 126 L C 1.091 177.934 176.870 -0.044 0.000 1.179 126 L CA -0.752 54.061 54.840 -0.046 0.000 0.828 126 L CB 0.752 42.770 42.059 -0.068 0.000 1.106 126 L HN 0.131 nan 8.230 nan 0.000 0.467 127 C N 1.484 120.778 119.300 -0.009 0.000 2.657 127 C HA 0.147 4.608 4.460 0.003 0.000 0.404 127 C C 1.724 176.707 174.990 -0.011 0.000 1.291 127 C CA -0.741 58.275 59.018 -0.003 0.000 2.218 127 C CB 0.843 28.593 27.740 0.017 0.000 2.687 127 C HN 0.869 nan 8.230 nan 0.000 0.634 128 E N 1.309 121.504 120.200 -0.009 0.000 2.118 128 E HA -0.200 4.152 4.350 0.003 0.000 0.195 128 E C 1.757 178.375 176.600 0.031 0.000 0.992 128 E CA 1.551 57.950 56.400 -0.003 0.000 0.804 128 E CB -0.319 29.384 29.700 0.004 0.000 0.741 128 E HN 0.899 nan 8.360 nan 0.000 0.458 129 M N 0.406 120.027 119.600 0.035 0.000 2.200 129 M HA -0.082 4.400 4.480 0.003 0.000 0.265 129 M C 2.026 178.369 176.300 0.070 0.000 1.066 129 M CA 0.703 56.033 55.300 0.049 0.000 1.127 129 M CB -0.365 32.256 32.600 0.034 0.000 1.379 129 M HN 0.134 nan 8.290 nan 0.000 0.420 130 L N 0.234 121.496 121.223 0.065 0.000 2.012 130 L HA -0.217 4.124 4.340 0.003 0.000 0.210 130 L C 1.969 178.920 176.870 0.136 0.000 1.073 130 L CA 2.040 56.932 54.840 0.088 0.000 0.748 130 L CB -0.809 41.295 42.059 0.075 0.000 0.891 130 L HN 0.279 nan 8.230 nan 0.000 0.431 131 K N -0.556 119.914 120.400 0.116 0.000 2.097 131 K HA -0.162 4.159 4.320 0.003 0.000 0.205 131 K C 2.098 178.902 176.600 0.340 0.000 1.050 131 K CA 1.564 57.977 56.287 0.210 0.000 0.938 131 K CB -0.129 32.340 32.500 -0.051 0.000 0.718 131 K HN 0.347 nan 8.250 nan 0.000 0.442 132 K N 0.556 121.092 120.400 0.226 0.000 2.097 132 K HA -0.144 4.178 4.320 0.003 0.000 0.205 132 K C 2.203 178.951 176.600 0.247 0.000 1.050 132 K CA 1.060 57.485 56.287 0.230 0.000 0.938 132 K CB -0.031 32.559 32.500 0.149 0.000 0.718 132 K HN 0.067 nan 8.250 nan 0.000 0.442 133 R N 1.240 121.862 120.500 0.203 0.000 2.073 133 R HA -0.051 4.291 4.340 0.003 0.000 0.229 133 R C 2.088 178.550 176.300 0.271 0.000 1.120 133 R CA 1.070 57.288 56.100 0.197 0.000 0.967 133 R CB -0.154 30.218 30.300 0.120 0.000 0.862 133 R HN 0.089 nan 8.270 nan 0.000 0.436 134 I N 0.299 121.043 120.570 0.289 0.000 2.179 134 I HA -0.271 3.901 4.170 0.003 0.000 0.242 134 I C 2.260 178.635 176.117 0.430 0.000 1.088 134 I CA 1.091 62.605 61.300 0.357 0.000 1.357 134 I CB -0.252 37.996 38.000 0.413 0.000 1.051 134 I HN 0.035 nan 8.210 nan 0.000 0.409 135 V N 0.548 120.682 119.914 0.367 0.000 2.287 135 V HA -0.367 3.755 4.120 0.003 0.000 0.248 135 V C 2.569 178.827 176.094 0.273 0.000 1.053 135 V CA 2.303 64.762 62.300 0.265 0.000 1.027 135 V CB -0.967 31.009 31.823 0.256 0.000 0.646 135 V HN 0.531 nan 8.190 nan 0.000 0.447 136 H N -1.068 118.144 119.070 0.236 0.000 2.353 136 H HA -0.212 4.346 4.556 0.002 0.000 0.300 136 H C 2.261 177.741 175.328 0.254 0.000 1.090 136 H CA 2.321 58.529 56.048 0.266 0.000 1.327 136 H CB -0.165 29.721 29.762 0.205 0.000 1.383 136 H HN 0.448 nan 8.280 nan 0.000 0.508 137 F N 0.691 120.713 119.950 0.120 0.000 2.069 137 F HA -0.233 4.295 4.527 0.002 0.000 0.298 137 F C 2.093 177.729 175.800 -0.273 0.000 1.113 137 F CA 1.680 59.589 58.000 -0.152 0.000 1.214 137 F CB -0.905 37.836 39.000 -0.431 0.000 0.978 137 F HN 0.019 nan 8.300 nan 0.000 0.474 138 F N 1.058 120.953 119.950 -0.092 0.000 2.171 138 F HA -0.123 4.406 4.527 0.003 0.000 0.300 138 F C 2.401 178.173 175.800 -0.047 0.000 1.090 138 F CA 1.652 59.572 58.000 -0.133 0.000 1.293 138 F CB -0.794 38.174 39.000 -0.053 0.000 1.013 138 F HN 0.066 nan 8.300 nan 0.000 0.486 139 E N -1.202 118.987 120.200 -0.019 0.000 2.409 139 E HA -0.147 4.205 4.350 0.003 0.000 0.198 139 E C 1.164 177.402 176.600 -0.604 0.000 1.024 139 E CA 0.866 57.094 56.400 -0.287 0.000 0.861 139 E CB -0.116 29.350 29.700 -0.389 0.000 0.788 139 E HN 0.600 nan 8.360 nan 0.000 0.521 140 H N -1.864 117.082 119.070 -0.208 0.000 3.457 140 H HA -0.005 4.553 4.556 0.003 0.000 0.255 140 H C 1.566 176.744 175.328 -0.249 0.000 1.082 140 H CA 0.207 56.110 56.048 -0.242 0.000 1.189 140 H CB 0.178 29.737 29.762 -0.339 0.000 1.511 140 H HN 0.251 nan 8.280 nan 0.000 0.527 141 Y N 2.283 122.261 120.300 -0.537 0.000 2.403 141 Y HA 0.019 4.570 4.550 0.002 0.000 0.291 141 Y C 1.261 176.966 175.900 -0.326 0.000 1.143 141 Y CA 0.581 58.296 58.100 -0.643 0.000 1.257 141 Y CB -0.271 37.315 38.460 -1.455 0.000 0.984 141 Y HN -0.135 nan 8.280 nan 0.000 0.550 142 K N 0.210 120.228 120.400 -0.636 0.000 2.372 142 K HA 0.026 4.347 4.320 0.003 0.000 0.200 142 K C 0.566 177.044 176.600 -0.204 0.000 1.022 142 K CA 0.348 56.347 56.287 -0.479 0.000 1.125 142 K CB 0.181 32.358 32.500 -0.539 0.000 0.855 142 K HN 0.209 nan 8.250 nan 0.000 0.524 143 D N 1.403 121.722 120.400 -0.135 0.000 2.182 143 D HA -0.142 4.500 4.640 0.003 0.000 0.201 143 D C 1.349 177.625 176.300 -0.040 0.000 0.986 143 D CA 1.124 55.093 54.000 -0.051 0.000 0.847 143 D CB 0.180 40.980 40.800 0.001 0.000 0.942 143 D HN 0.208 nan 8.370 nan 0.000 0.467 144 L N 0.076 121.268 121.223 -0.052 0.000 2.607 144 L HA 0.172 4.514 4.340 0.003 0.000 0.228 144 L C 0.703 177.552 176.870 -0.036 0.000 1.123 144 L CA -0.019 54.802 54.840 -0.032 0.000 0.890 144 L CB 0.201 42.247 42.059 -0.021 0.000 1.103 144 L HN -0.108 nan 8.230 nan 0.000 0.468 145 E N 1.833 121.999 120.200 -0.057 0.000 2.092 145 E HA 0.138 4.490 4.350 0.003 0.000 0.271 145 E C -0.323 176.259 176.600 -0.030 0.000 0.919 145 E CA -0.539 55.829 56.400 -0.054 0.000 0.760 145 E CB 1.016 30.657 29.700 -0.099 0.000 1.106 145 E HN -0.034 nan 8.360 nan 0.000 0.408 146 K N 2.525 122.917 120.400 -0.014 0.000 2.451 146 K HA 0.086 4.407 4.320 0.003 0.000 0.280 146 K C 0.797 177.403 176.600 0.011 0.000 1.020 146 K CA 1.374 57.663 56.287 0.004 0.000 1.008 146 K CB 0.295 32.796 32.500 0.002 0.000 0.917 146 K HN 0.791 nan 8.250 nan 0.000 0.478 147 G N 3.074 111.901 108.800 0.045 0.000 2.184 147 G HA2 -0.279 3.682 3.960 0.003 0.000 0.264 147 G HA3 -0.279 3.682 3.960 0.003 0.000 0.264 147 G C -0.440 174.483 174.900 0.039 0.000 0.975 147 G CA 0.424 45.560 45.100 0.060 0.000 0.642 147 G HN 0.552 nan 8.290 nan 0.000 0.536 148 K N 0.104 120.515 120.400 0.017 0.000 2.378 148 K HA 0.616 4.937 4.320 0.003 0.000 0.252 148 K C -0.240 176.353 176.600 -0.011 0.000 0.931 148 K CA -0.630 55.592 56.287 -0.108 0.000 0.794 148 K CB 2.192 34.598 32.500 -0.156 0.000 1.181 148 K HN 0.490 nan 8.250 nan 0.000 0.425 149 W N 0.011 121.240 121.300 -0.118 0.000 3.074 149 W HA 0.645 5.306 4.660 0.002 0.000 0.332 149 W C -1.723 174.735 176.519 -0.102 0.000 1.253 149 W CA -0.974 56.293 57.345 -0.129 0.000 1.180 149 W CB 0.421 29.819 29.460 -0.104 0.000 1.445 149 W HN 0.137 nan 8.180 nan 0.000 0.573 150 V N 2.326 122.384 119.914 0.241 0.000 2.733 150 V HA 0.388 4.509 4.120 0.003 0.000 0.306 150 V C -0.495 175.725 176.094 0.210 0.000 1.084 150 V CA -0.987 61.411 62.300 0.163 0.000 0.905 150 V CB 2.027 33.941 31.823 0.152 0.000 1.010 150 V HN 0.435 nan 8.190 nan 0.000 0.424 151 K N 3.322 123.852 120.400 0.216 0.000 2.345 151 K HA 0.648 4.970 4.320 0.003 0.000 0.255 151 K C -1.027 175.591 176.600 0.030 0.000 0.934 151 K CA -0.725 55.630 56.287 0.114 0.000 0.801 151 K CB 2.792 35.383 32.500 0.152 0.000 1.137 151 K HN 0.399 nan 8.250 nan 0.000 0.424 152 V N 2.707 122.606 119.914 -0.026 0.000 2.461 152 V HA 0.056 4.178 4.120 0.003 0.000 0.275 152 V C 1.534 177.574 176.094 -0.090 0.000 1.047 152 V CA 0.092 62.331 62.300 -0.102 0.000 0.955 152 V CB 1.052 32.794 31.823 -0.136 0.000 0.988 152 V HN 0.996 nan 8.190 nan 0.000 0.471 153 T N 0.825 115.310 114.554 -0.116 0.000 3.023 153 T HA 0.536 4.887 4.350 0.003 0.000 0.249 153 T C 0.739 175.390 174.700 -0.083 0.000 1.050 153 T CA 0.553 62.611 62.100 -0.070 0.000 1.088 153 T CB 0.678 69.521 68.868 -0.042 0.000 0.946 153 T HN 1.229 nan 8.240 nan 0.000 0.480 154 G N -0.295 108.391 108.800 -0.189 0.000 2.368 154 G HA2 0.392 4.354 3.960 0.003 0.000 0.269 154 G HA3 0.392 4.354 3.960 0.003 0.000 0.269 154 G C -2.280 172.409 174.900 -0.351 0.000 1.291 154 G CA -1.005 43.993 45.100 -0.170 0.000 0.903 154 G HN 0.295 nan 8.290 nan 0.000 0.483 155 W N -0.269 121.040 121.300 0.015 0.000 2.844 155 W HA 0.695 5.357 4.660 0.002 0.000 0.340 155 W C 0.367 176.891 176.519 0.009 0.000 1.093 155 W CA -0.109 57.243 57.345 0.011 0.000 1.212 155 W CB 2.385 31.856 29.460 0.018 0.000 1.422 155 W HN 0.924 nan 8.180 nan 0.000 0.515 156 G N 0.834 109.779 108.800 0.242 0.000 2.511 156 G HA2 0.543 4.505 3.960 0.003 0.000 0.318 156 G HA3 0.543 4.505 3.960 0.003 0.000 0.318 156 G C -0.901 174.080 174.900 0.135 0.000 1.210 156 G CA -0.703 44.483 45.100 0.144 0.000 0.969 156 G HN 0.459 nan 8.290 nan 0.000 0.484 157 D N -0.659 119.792 120.400 0.086 0.000 2.478 157 D HA 0.146 4.788 4.640 0.003 0.000 0.274 157 D C 1.412 177.741 176.300 0.049 0.000 1.234 157 D CA -0.685 53.352 54.000 0.060 0.000 1.069 157 D CB 0.968 41.792 40.800 0.040 0.000 1.113 157 D HN 0.353 nan 8.370 nan 0.000 0.571 158 K N -0.812 119.607 120.400 0.032 0.000 2.057 158 K HA -0.107 4.214 4.320 0.003 0.000 0.207 158 K C 1.905 178.518 176.600 0.022 0.000 1.049 158 K CA 0.907 57.208 56.287 0.024 0.000 0.931 158 K CB -0.246 32.262 32.500 0.014 0.000 0.714 158 K HN 0.290 nan 8.250 nan 0.000 0.440 159 V N 1.813 121.739 119.914 0.021 0.000 2.332 159 V HA -0.260 3.862 4.120 0.003 0.000 0.248 159 V C 2.452 178.557 176.094 0.020 0.000 1.055 159 V CA 1.878 64.188 62.300 0.018 0.000 1.038 159 V CB -0.435 31.398 31.823 0.016 0.000 0.651 159 V HN 0.399 nan 8.190 nan 0.000 0.450 160 K N -0.027 120.389 120.400 0.026 0.000 2.057 160 K HA -0.181 4.140 4.320 0.003 0.000 0.207 160 K C 2.234 178.849 176.600 0.025 0.000 1.049 160 K CA 1.501 57.804 56.287 0.027 0.000 0.931 160 K CB -0.305 32.217 32.500 0.036 0.000 0.714 160 K HN 0.437 nan 8.250 nan 0.000 0.440 161 A N 1.494 124.332 122.820 0.030 0.000 1.883 161 A HA -0.220 4.102 4.320 0.003 0.000 0.217 161 A C 1.834 179.428 177.584 0.016 0.000 1.186 161 A CA 1.876 53.929 52.037 0.026 0.000 0.624 161 A CB -0.480 18.538 19.000 0.030 0.000 0.822 161 A HN 0.480 nan 8.150 nan 0.000 0.444 162 E N -1.127 119.080 120.200 0.013 0.000 2.107 162 E HA -0.090 4.261 4.350 0.003 0.000 0.191 162 E C 2.067 178.671 176.600 0.007 0.000 0.982 162 E CA 1.359 57.764 56.400 0.007 0.000 0.809 162 E CB -0.271 29.433 29.700 0.006 0.000 0.756 162 E HN 0.586 nan 8.360 nan 0.000 0.459 163 T N 1.633 116.193 114.554 0.009 0.000 2.674 163 T HA -0.115 4.237 4.350 0.003 0.000 0.265 163 T C 1.965 176.669 174.700 0.006 0.000 1.039 163 T CA 0.795 62.900 62.100 0.007 0.000 1.150 163 T CB -0.238 68.635 68.868 0.009 0.000 0.864 163 T HN 0.068 nan 8.240 nan 0.000 0.427 164 L N 0.212 121.440 121.223 0.008 0.000 2.042 164 L HA -0.114 4.228 4.340 0.003 0.000 0.210 164 L C 2.446 179.319 176.870 0.006 0.000 1.076 164 L CA 1.329 56.174 54.840 0.007 0.000 0.749 164 L CB -0.554 41.511 42.059 0.010 0.000 0.893 164 L HN 0.282 nan 8.230 nan 0.000 0.432 165 I N -0.520 120.054 120.570 0.006 0.000 2.179 165 I HA -0.293 3.879 4.170 0.003 0.000 0.242 165 I C 2.638 178.756 176.117 0.002 0.000 1.088 165 I CA 1.086 62.389 61.300 0.004 0.000 1.357 165 I CB -0.186 37.815 38.000 0.001 0.000 1.051 165 I HN 0.137 nan 8.210 nan 0.000 0.409 166 K N 1.272 121.673 120.400 0.001 0.000 2.032 166 K HA -0.208 4.113 4.320 0.003 0.000 0.209 166 K C 1.918 178.518 176.600 0.000 0.000 1.048 166 K CA 1.664 57.951 56.287 0.000 0.000 0.927 166 K CB -0.190 32.310 32.500 0.000 0.000 0.712 166 K HN 0.270 nan 8.250 nan 0.000 0.441 167 E N -1.213 118.988 120.200 0.001 0.000 2.085 167 E HA -0.154 4.197 4.350 0.003 0.000 0.194 167 E C 1.952 178.552 176.600 -0.000 0.000 0.994 167 E CA 1.248 57.648 56.400 0.000 0.000 0.801 167 E CB -0.325 29.376 29.700 0.001 0.000 0.743 167 E HN 0.540 nan 8.360 nan 0.000 0.453 168 G N 0.942 109.743 108.800 0.002 0.000 2.418 168 G HA2 -0.234 3.728 3.960 0.003 0.000 0.217 168 G HA3 -0.234 3.728 3.960 0.003 0.000 0.217 168 G C 1.572 176.473 174.900 0.002 0.000 1.158 168 G CA 0.634 45.736 45.100 0.003 0.000 0.771 168 G HN 0.134 nan 8.290 nan 0.000 0.545 169 I N 0.833 121.404 120.570 0.001 0.000 2.252 169 I HA -0.084 4.088 4.170 0.003 0.000 0.245 169 I C 1.896 178.011 176.117 -0.003 0.000 1.102 169 I CA 1.123 62.422 61.300 -0.001 0.000 1.385 169 I CB -0.107 37.891 38.000 -0.003 0.000 1.064 169 I HN 0.018 nan 8.210 nan 0.000 0.414 170 D N 0.191 120.589 120.400 -0.003 0.000 2.289 170 D HA -0.008 4.633 4.640 0.003 0.000 0.207 170 D C 1.346 177.643 176.300 -0.005 0.000 0.966 170 D CA 0.252 54.249 54.000 -0.004 0.000 0.868 170 D CB -0.066 40.732 40.800 -0.003 0.000 0.943 170 D HN 0.175 nan 8.370 nan 0.000 0.514 171 R N 0.000 120.497 120.500 -0.005 0.000 2.786 171 R HA 0.000 4.341 4.340 0.003 0.000 0.208 171 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 171 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535