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 1cbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TRVYVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.379 177.300 0.131 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 N N 0.570 119.314 118.700 0.073 0.000 2.569 2 N HA 0.358 5.096 4.740 -0.003 0.000 0.254 2 N C -0.399 175.251 175.510 0.233 0.000 1.004 2 N CA -0.600 52.555 53.050 0.176 0.000 0.904 2 N CB 0.208 38.756 38.487 0.102 0.000 1.165 2 N HN 0.271 nan 8.380 nan 0.000 0.513 3 F N 0.477 120.629 119.950 0.338 0.000 2.780 3 F HA 0.213 4.738 4.527 -0.003 0.000 0.299 3 F C 1.207 177.318 175.800 0.519 0.000 1.146 3 F CA 0.039 58.305 58.000 0.442 0.000 1.428 3 F CB 0.018 39.296 39.000 0.462 0.000 1.115 3 F HN 0.264 nan 8.300 nan 0.000 0.583 4 S N 0.387 116.375 115.700 0.480 0.000 2.558 4 S HA 0.432 4.900 4.470 -0.003 0.000 0.288 4 S C 0.605 175.345 174.600 0.234 0.000 1.318 4 S CA 0.532 58.927 58.200 0.324 0.000 1.056 4 S CB 0.229 63.523 63.200 0.156 0.000 0.853 4 S HN 0.587 nan 8.310 nan 0.000 0.505 5 G N 2.721 111.618 108.800 0.163 0.000 2.369 5 G HA2 0.057 4.015 3.960 -0.003 0.000 0.307 5 G HA3 0.057 4.015 3.960 -0.003 0.000 0.307 5 G C -1.927 172.904 174.900 -0.116 0.000 1.327 5 G CA -1.069 43.950 45.100 -0.134 0.000 0.963 5 G HN 0.552 nan 8.290 nan 0.000 0.590 6 N N 0.223 118.776 118.700 -0.245 0.000 2.437 6 N HA 0.466 5.204 4.740 -0.003 0.000 0.259 6 N C -1.191 174.219 175.510 -0.166 0.000 0.983 6 N CA -0.048 52.954 53.050 -0.080 0.000 0.937 6 N CB 1.137 39.598 38.487 -0.042 0.000 1.122 6 N HN 0.433 nan 8.380 nan 0.000 0.499 7 W N 2.168 123.477 121.300 0.016 0.000 2.551 7 W HA 0.385 5.044 4.660 -0.002 0.000 0.330 7 W C 0.563 177.152 176.519 0.117 0.000 1.063 7 W CA -0.865 56.509 57.345 0.048 0.000 1.222 7 W CB 1.237 30.673 29.460 -0.040 0.000 1.349 7 W HN 0.241 nan 8.180 nan 0.000 0.536 8 K N 3.121 123.764 120.400 0.405 0.000 2.259 8 K HA 0.690 5.008 4.320 -0.003 0.000 0.252 8 K C -0.926 175.869 176.600 0.325 0.000 0.936 8 K CA -0.860 55.605 56.287 0.296 0.000 0.810 8 K CB 2.506 35.095 32.500 0.149 0.000 1.143 8 K HN 0.650 nan 8.250 nan 0.000 0.427 9 I N 4.255 124.926 120.570 0.168 0.000 2.575 9 I HA 0.074 4.242 4.170 -0.003 0.000 0.285 9 I C 0.708 176.761 176.117 -0.108 0.000 1.085 9 I CA -0.488 60.711 61.300 -0.169 0.000 1.403 9 I CB 0.667 38.470 38.000 -0.329 0.000 1.409 9 I HN 0.903 nan 8.210 nan 0.000 0.557 10 I N 3.588 124.065 120.570 -0.155 0.000 4.526 10 I HA 0.430 4.598 4.170 -0.003 0.000 0.330 10 I C 0.301 176.360 176.117 -0.096 0.000 1.323 10 I CA -0.329 60.925 61.300 -0.076 0.000 1.218 10 I CB 0.313 38.303 38.000 -0.016 0.000 1.233 10 I HN 0.495 nan 8.210 nan 0.000 0.430 11 R N 1.042 121.445 120.500 -0.161 0.000 2.561 11 R HA 0.564 4.902 4.340 -0.003 0.000 0.266 11 R C -1.810 174.388 176.300 -0.169 0.000 1.091 11 R CA -0.274 55.751 56.100 -0.126 0.000 0.927 11 R CB 2.189 32.441 30.300 -0.080 0.000 1.240 11 R HN 0.119 nan 8.270 nan 0.000 0.449 12 S N 2.472 118.102 115.700 -0.116 0.000 2.619 12 S HA 0.461 4.929 4.470 -0.003 0.000 0.280 12 S C -1.575 173.007 174.600 -0.031 0.000 1.150 12 S CA -0.639 57.498 58.200 -0.105 0.000 0.978 12 S CB 1.396 64.511 63.200 -0.143 0.000 1.041 12 S HN 0.553 nan 8.310 nan 0.000 0.485 13 E N 2.869 123.070 120.200 0.002 0.000 2.248 13 E HA 0.367 4.715 4.350 -0.003 0.000 0.267 13 E C -0.301 176.341 176.600 0.070 0.000 0.877 13 E CA -0.667 55.751 56.400 0.031 0.000 0.759 13 E CB 1.492 31.203 29.700 0.019 0.000 1.182 13 E HN 0.783 nan 8.360 nan 0.000 0.418 14 N N 0.758 119.502 118.700 0.074 0.000 2.782 14 N HA -0.231 4.507 4.740 -0.003 0.000 0.251 14 N C 0.255 175.838 175.510 0.122 0.000 1.101 14 N CA 0.405 53.500 53.050 0.076 0.000 0.764 14 N CB -1.374 37.144 38.487 0.052 0.000 1.122 14 N HN 0.515 nan 8.380 nan 0.000 0.561 15 F N 1.279 121.225 119.950 -0.007 0.000 2.113 15 F HA -0.023 4.502 4.527 -0.002 0.000 0.297 15 F C 2.288 178.086 175.800 -0.003 0.000 1.103 15 F CA 2.254 60.251 58.000 -0.005 0.000 1.248 15 F CB -0.317 38.678 39.000 -0.008 0.000 0.999 15 F HN 0.349 nan 8.300 nan 0.000 0.475 16 E N -0.001 120.184 120.200 -0.025 0.000 2.110 16 E HA -0.255 4.093 4.350 -0.003 0.000 0.193 16 E C 1.888 178.405 176.600 -0.137 0.000 0.988 16 E CA 1.708 58.029 56.400 -0.133 0.000 0.804 16 E CB -0.143 29.543 29.700 -0.023 0.000 0.745 16 E HN 0.440 nan 8.360 nan 0.000 0.458 17 E N 0.371 120.529 120.200 -0.070 0.000 2.110 17 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 17 E C 1.905 178.455 176.600 -0.082 0.000 0.988 17 E CA 1.015 57.381 56.400 -0.057 0.000 0.804 17 E CB -0.230 29.458 29.700 -0.021 0.000 0.745 17 E HN 0.288 nan 8.360 nan 0.000 0.458 18 L N 0.150 121.307 121.223 -0.110 0.000 2.056 18 L HA -0.109 4.229 4.340 -0.003 0.000 0.207 18 L C 1.846 178.613 176.870 -0.172 0.000 1.078 18 L CA 1.510 56.280 54.840 -0.116 0.000 0.749 18 L CB -0.176 41.820 42.059 -0.104 0.000 0.901 18 L HN 0.148 nan 8.230 nan 0.000 0.433 19 L N -0.721 120.331 121.223 -0.285 0.000 2.141 19 L HA -0.207 4.131 4.340 -0.003 0.000 0.209 19 L C 2.619 179.400 176.870 -0.149 0.000 1.094 19 L CA 1.220 55.903 54.840 -0.261 0.000 0.763 19 L CB -0.618 41.223 42.059 -0.363 0.000 0.908 19 L HN 0.306 nan 8.230 nan 0.000 0.437 20 K N 0.028 120.355 120.400 -0.122 0.000 2.025 20 K HA -0.136 4.183 4.320 -0.003 0.000 0.207 20 K C 2.048 178.611 176.600 -0.062 0.000 1.049 20 K CA 1.186 57.426 56.287 -0.078 0.000 0.933 20 K CB 0.010 32.473 32.500 -0.062 0.000 0.714 20 K HN 0.079 nan 8.250 nan 0.000 0.438 21 V N 1.718 121.595 119.914 -0.062 0.000 2.407 21 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 21 V C 2.022 178.088 176.094 -0.047 0.000 1.055 21 V CA 1.440 63.712 62.300 -0.047 0.000 1.049 21 V CB -0.309 31.490 31.823 -0.041 0.000 0.662 21 V HN 0.319 nan 8.190 nan 0.000 0.455 22 L N 0.314 121.501 121.223 -0.060 0.000 2.610 22 L HA 0.186 4.525 4.340 -0.003 0.000 0.232 22 L C 1.714 178.555 176.870 -0.048 0.000 1.149 22 L CA 0.891 55.699 54.840 -0.053 0.000 0.872 22 L CB -0.653 41.367 42.059 -0.064 0.000 0.992 22 L HN 0.570 nan 8.230 nan 0.000 0.447 23 G N 0.078 108.849 108.800 -0.049 0.000 2.137 23 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.237 23 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.237 23 G C 0.143 175.018 174.900 -0.041 0.000 1.002 23 G CA -0.018 45.058 45.100 -0.040 0.000 0.702 23 G HN 0.100 nan 8.290 nan 0.000 0.515 24 V N 1.734 121.615 119.914 -0.054 0.000 2.555 24 V HA 0.377 4.495 4.120 -0.003 0.000 0.286 24 V C 0.993 177.061 176.094 -0.044 0.000 1.044 24 V CA -0.329 61.940 62.300 -0.051 0.000 1.026 24 V CB 0.865 32.645 31.823 -0.072 0.000 0.981 24 V HN 0.729 nan 8.190 nan 0.000 0.480 25 N N 4.717 123.398 118.700 -0.031 0.000 2.371 25 N HA 0.075 4.813 4.740 -0.003 0.000 0.243 25 N C 0.886 176.382 175.510 -0.024 0.000 1.287 25 N CA -0.194 52.841 53.050 -0.024 0.000 0.911 25 N CB 0.642 39.119 38.487 -0.017 0.000 1.142 25 N HN 0.181 nan 8.380 nan 0.000 0.451 26 V N 0.714 120.617 119.914 -0.019 0.000 2.250 26 V HA -0.351 3.768 4.120 -0.003 0.000 0.250 26 V C 2.252 178.340 176.094 -0.010 0.000 1.060 26 V CA 2.432 64.723 62.300 -0.015 0.000 1.030 26 V CB -0.835 30.981 31.823 -0.011 0.000 0.643 26 V HN 0.685 nan 8.190 nan 0.000 0.445 27 M N -1.024 118.573 119.600 -0.006 0.000 2.175 27 M HA -0.072 4.406 4.480 -0.003 0.000 0.264 27 M C 2.009 178.310 176.300 0.001 0.000 1.063 27 M CA 1.779 57.078 55.300 -0.001 0.000 1.119 27 M CB -0.511 32.089 32.600 0.000 0.000 1.377 27 M HN 0.199 nan 8.290 nan 0.000 0.415 28 L N -1.019 120.202 121.223 -0.004 0.000 2.141 28 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 28 L C 2.597 179.466 176.870 -0.002 0.000 1.094 28 L CA 1.071 55.910 54.840 -0.001 0.000 0.763 28 L CB -0.470 41.585 42.059 -0.007 0.000 0.908 28 L HN 0.253 nan 8.230 nan 0.000 0.437 29 R N 0.101 120.592 120.500 -0.015 0.000 2.081 29 R HA -0.204 4.135 4.340 -0.003 0.000 0.235 29 R C 2.321 178.627 176.300 0.010 0.000 1.131 29 R CA 1.413 57.498 56.100 -0.025 0.000 0.960 29 R CB -0.223 30.050 30.300 -0.044 0.000 0.856 29 R HN 0.261 nan 8.270 nan 0.000 0.436 30 K N 1.042 121.449 120.400 0.013 0.000 2.044 30 K HA -0.172 4.147 4.320 -0.003 0.000 0.210 30 K C 2.033 178.656 176.600 0.038 0.000 1.049 30 K CA 1.536 57.838 56.287 0.025 0.000 0.927 30 K CB -0.119 32.391 32.500 0.016 0.000 0.713 30 K HN 0.108 nan 8.250 nan 0.000 0.443 31 I N 0.808 121.398 120.570 0.034 0.000 2.179 31 I HA -0.265 3.904 4.170 -0.003 0.000 0.242 31 I C 2.559 178.715 176.117 0.064 0.000 1.088 31 I CA 1.231 62.555 61.300 0.040 0.000 1.357 31 I CB -0.442 37.576 38.000 0.030 0.000 1.051 31 I HN 0.280 nan 8.210 nan 0.000 0.409 32 A N 0.530 123.398 122.820 0.081 0.000 1.877 32 A HA -0.159 4.159 4.320 -0.003 0.000 0.216 32 A C 2.438 180.169 177.584 0.245 0.000 1.186 32 A CA 1.833 53.960 52.037 0.149 0.000 0.620 32 A CB -1.043 18.034 19.000 0.128 0.000 0.822 32 A HN 0.236 nan 8.150 nan 0.000 0.443 33 V N -0.123 119.929 119.914 0.231 0.000 2.332 33 V HA -0.271 3.848 4.120 -0.003 0.000 0.248 33 V C 3.041 179.213 176.094 0.130 0.000 1.055 33 V CA 2.027 64.489 62.300 0.270 0.000 1.038 33 V CB -1.235 30.704 31.823 0.193 0.000 0.651 33 V HN 0.635 nan 8.190 nan 0.000 0.450 34 A N -0.115 122.756 122.820 0.084 0.000 1.873 34 A HA -0.072 4.247 4.320 -0.003 0.000 0.215 34 A C 2.409 180.012 177.584 0.031 0.000 1.186 34 A CA 2.000 54.065 52.037 0.046 0.000 0.616 34 A CB -0.765 18.257 19.000 0.037 0.000 0.823 34 A HN 0.564 nan 8.150 nan 0.000 0.442 35 A N -0.316 122.529 122.820 0.042 0.000 1.930 35 A HA 0.254 4.572 4.320 -0.003 0.000 0.217 35 A C 2.342 179.923 177.584 -0.004 0.000 1.175 35 A CA 1.727 53.779 52.037 0.025 0.000 0.627 35 A CB -0.801 18.222 19.000 0.038 0.000 0.815 35 A HN 1.065 nan 8.150 nan 0.000 0.443 36 A N 0.274 123.081 122.820 -0.022 0.000 2.209 36 A HA 0.084 4.402 4.320 -0.003 0.000 0.212 36 A C 2.218 179.687 177.584 -0.192 0.000 1.158 36 A CA 1.546 53.486 52.037 -0.163 0.000 0.742 36 A CB -0.717 18.034 19.000 -0.415 0.000 0.790 36 A HN 0.898 nan 8.150 nan 0.000 0.472 37 S N 0.227 115.866 115.700 -0.103 0.000 2.522 37 S HA -0.042 4.427 4.470 -0.003 0.000 0.227 37 S C 0.848 175.410 174.600 -0.063 0.000 0.986 37 S CA 0.742 58.888 58.200 -0.090 0.000 0.929 37 S CB -0.321 62.852 63.200 -0.044 0.000 0.769 37 S HN 0.690 nan 8.310 nan 0.000 0.529 38 K N 1.452 121.828 120.400 -0.040 0.000 3.029 38 K HA 0.450 4.769 4.320 -0.003 0.000 0.169 38 K C -3.151 173.453 176.600 0.006 0.000 1.090 38 K CA -1.513 54.767 56.287 -0.011 0.000 0.883 38 K CB 0.872 33.372 32.500 -0.001 0.000 1.080 38 K HN 0.168 nan 8.250 nan 0.000 0.613 39 P HA 0.268 nan 4.420 nan 0.000 0.279 39 P C -0.893 176.451 177.300 0.072 0.000 1.252 39 P CA -0.501 62.622 63.100 0.038 0.000 0.811 39 P CB 1.554 33.282 31.700 0.047 0.000 1.035 40 A N 1.788 124.641 122.820 0.055 0.000 2.287 40 A HA 0.562 4.880 4.320 -0.003 0.000 0.317 40 A C -0.599 177.018 177.584 0.055 0.000 1.220 40 A CA -0.608 51.468 52.037 0.066 0.000 0.835 40 A CB 0.606 19.635 19.000 0.048 0.000 1.180 40 A HN 0.314 nan 8.150 nan 0.000 0.500 41 V N 2.639 122.601 119.914 0.080 0.000 2.448 41 V HA 0.490 4.608 4.120 -0.003 0.000 0.295 41 V C -0.099 176.068 176.094 0.121 0.000 1.025 41 V CA -0.472 61.850 62.300 0.035 0.000 0.859 41 V CB 1.556 33.327 31.823 -0.088 0.000 0.988 41 V HN 0.968 nan 8.190 nan 0.000 0.431 42 E N 4.968 125.220 120.200 0.087 0.000 2.191 42 E HA 0.641 4.989 4.350 -0.003 0.000 0.263 42 E C -1.598 175.093 176.600 0.151 0.000 0.881 42 E CA -0.569 55.924 56.400 0.155 0.000 0.757 42 E CB 1.661 31.455 29.700 0.156 0.000 1.147 42 E HN 0.665 nan 8.360 nan 0.000 0.414 43 I N 3.997 124.721 120.570 0.257 0.000 2.465 43 I HA 0.384 4.552 4.170 -0.003 0.000 0.291 43 I C -0.549 175.730 176.117 0.269 0.000 1.014 43 I CA -0.887 60.565 61.300 0.253 0.000 1.093 43 I CB 1.937 40.139 38.000 0.338 0.000 1.267 43 I HN 0.339 nan 8.210 nan 0.000 0.431 44 K N 5.939 126.488 120.400 0.249 0.000 2.463 44 K HA 0.438 4.757 4.320 -0.003 0.000 0.255 44 K C -1.080 175.528 176.600 0.014 0.000 0.942 44 K CA -0.680 55.693 56.287 0.143 0.000 0.814 44 K CB 2.549 35.125 32.500 0.127 0.000 1.122 44 K HN 0.501 nan 8.250 nan 0.000 0.425 45 Q N 2.459 122.211 119.800 -0.080 0.000 2.353 45 Q HA 0.224 4.562 4.340 -0.003 0.000 0.268 45 Q C -1.122 174.725 176.000 -0.255 0.000 1.045 45 Q CA -0.550 55.030 55.803 -0.372 0.000 0.811 45 Q CB 1.618 30.112 28.738 -0.406 0.000 1.305 45 Q HN 0.416 nan 8.270 nan 0.000 0.447 46 E N 2.897 122.912 120.200 -0.307 0.000 2.518 46 E HA 0.303 4.651 4.350 -0.003 0.000 0.240 46 E C 0.049 176.553 176.600 -0.160 0.000 0.996 46 E CA 0.494 56.794 56.400 -0.168 0.000 0.768 46 E CB 1.161 30.787 29.700 -0.123 0.000 1.329 46 E HN 0.993 nan 8.360 nan 0.000 0.408 47 G N 4.372 113.105 108.800 -0.112 0.000 2.557 47 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.292 47 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.292 47 G C 0.438 175.337 174.900 -0.001 0.000 1.162 47 G CA 0.398 45.480 45.100 -0.030 0.000 0.964 47 G HN 0.501 nan 8.290 nan 0.000 0.541 48 D N 1.607 122.058 120.400 0.086 0.000 2.368 48 D HA 0.329 4.968 4.640 -0.003 0.000 0.218 48 D C 0.590 176.969 176.300 0.131 0.000 1.112 48 D CA 0.770 54.933 54.000 0.270 0.000 0.834 48 D CB 0.337 41.353 40.800 0.361 0.000 0.953 48 D HN 0.330 nan 8.370 nan 0.000 0.505 49 T N 0.611 115.080 114.554 -0.142 0.000 2.767 49 T HA 0.460 4.808 4.350 -0.003 0.000 0.284 49 T C -0.312 174.105 174.700 -0.473 0.000 0.973 49 T CA -0.318 61.667 62.100 -0.191 0.000 0.996 49 T CB 0.837 69.623 68.868 -0.136 0.000 0.927 49 T HN -0.196 nan 8.240 nan 0.000 0.456 50 F N 1.980 121.604 119.950 -0.544 0.000 2.563 50 F HA 0.578 5.104 4.527 -0.002 0.000 0.316 50 F C -0.583 174.923 175.800 -0.491 0.000 1.076 50 F CA -1.270 56.366 58.000 -0.607 0.000 0.921 50 F CB 1.731 40.073 39.000 -1.096 0.000 1.209 50 F HN 0.534 nan 8.300 nan 0.000 0.462 51 Y N 3.671 123.873 120.300 -0.164 0.000 2.346 51 Y HA 0.762 5.310 4.550 -0.002 0.000 0.332 51 Y C -1.672 174.208 175.900 -0.032 0.000 0.985 51 Y CA -1.191 56.844 58.100 -0.108 0.000 1.112 51 Y CB 1.116 39.531 38.460 -0.074 0.000 1.170 51 Y HN 0.481 nan 8.280 nan 0.000 0.447 52 I N 7.158 127.376 120.570 -0.586 0.000 2.468 52 I HA 0.374 4.542 4.170 -0.003 0.000 0.285 52 I C -1.080 174.670 176.117 -0.611 0.000 1.039 52 I CA -0.908 60.117 61.300 -0.457 0.000 1.074 52 I CB 1.959 39.816 38.000 -0.238 0.000 1.228 52 I HN 0.542 nan 8.210 nan 0.000 0.436 53 K N 5.083 125.175 120.400 -0.515 0.000 2.358 53 K HA 0.573 4.892 4.320 -0.003 0.000 0.260 53 K C -1.113 175.395 176.600 -0.154 0.000 0.956 53 K CA -0.266 55.830 56.287 -0.318 0.000 0.834 53 K CB 1.542 33.937 32.500 -0.174 0.000 1.102 53 K HN 0.535 nan 8.250 nan 0.000 0.431 54 T N 1.940 116.419 114.554 -0.126 0.000 2.791 54 T HA 0.215 4.563 4.350 -0.003 0.000 0.288 54 T C -0.987 173.689 174.700 -0.041 0.000 0.999 54 T CA -0.554 61.494 62.100 -0.088 0.000 0.952 54 T CB 1.385 70.182 68.868 -0.117 0.000 0.938 54 T HN 0.456 nan 8.240 nan 0.000 0.444 55 S N 2.802 118.494 115.700 -0.014 0.000 2.500 55 S HA 0.840 5.308 4.470 -0.003 0.000 0.301 55 S C -0.197 174.408 174.600 0.009 0.000 1.092 55 S CA -0.516 57.687 58.200 0.004 0.000 1.030 55 S CB 0.935 64.145 63.200 0.017 0.000 1.031 55 S HN 0.906 nan 8.310 nan 0.000 0.483 56 T N -0.086 114.474 114.554 0.011 0.000 2.841 56 T HA 0.422 4.771 4.350 -0.003 0.000 0.296 56 T C 1.258 175.969 174.700 0.017 0.000 1.166 56 T CA -0.033 62.075 62.100 0.013 0.000 1.007 56 T CB 0.672 69.546 68.868 0.011 0.000 1.253 56 T HN 0.614 nan 8.240 nan 0.000 0.511 57 T N -0.967 113.598 114.554 0.018 0.000 2.929 57 T HA -0.084 4.264 4.350 -0.003 0.000 0.271 57 T C 1.761 176.474 174.700 0.021 0.000 1.085 57 T CA 1.532 63.643 62.100 0.019 0.000 1.125 57 T CB -0.745 68.134 68.868 0.018 0.000 0.874 57 T HN 1.135 nan 8.240 nan 0.000 0.494 58 V N -2.517 117.412 119.914 0.024 0.000 3.645 58 V HA 0.558 4.676 4.120 -0.003 0.000 0.275 58 V C 0.470 176.581 176.094 0.027 0.000 1.356 58 V CA -0.519 61.797 62.300 0.027 0.000 1.051 58 V CB -0.643 31.199 31.823 0.033 0.000 0.828 58 V HN 0.473 nan 8.190 nan 0.000 0.441 59 R N -0.470 120.046 120.500 0.026 0.000 2.633 59 R HA 0.535 4.873 4.340 -0.003 0.000 0.255 59 R C -1.679 174.632 176.300 0.018 0.000 1.106 59 R CA 0.032 56.148 56.100 0.025 0.000 0.959 59 R CB 1.935 32.254 30.300 0.033 0.000 1.259 59 R HN 0.258 nan 8.270 nan 0.000 0.453 60 T N 2.712 117.275 114.554 0.016 0.000 2.848 60 T HA 0.482 4.830 4.350 -0.003 0.000 0.285 60 T C -0.937 173.765 174.700 0.004 0.000 0.995 60 T CA -0.551 61.554 62.100 0.008 0.000 0.970 60 T CB 1.690 70.568 68.868 0.016 0.000 0.976 60 T HN 0.635 nan 8.240 nan 0.000 0.441 61 T N 0.648 115.192 114.554 -0.017 0.000 2.863 61 T HA 0.735 5.083 4.350 -0.003 0.000 0.285 61 T C -0.946 173.720 174.700 -0.057 0.000 1.009 61 T CA -0.967 61.121 62.100 -0.021 0.000 0.989 61 T CB 1.930 70.781 68.868 -0.029 0.000 1.004 61 T HN 0.504 nan 8.240 nan 0.000 0.455 62 E N 2.168 122.345 120.200 -0.038 0.000 2.244 62 E HA 0.516 4.864 4.350 -0.003 0.000 0.260 62 E C -0.553 176.024 176.600 -0.039 0.000 0.884 62 E CA -0.777 55.562 56.400 -0.102 0.000 0.777 62 E CB 1.980 31.695 29.700 0.025 0.000 1.197 62 E HN 0.814 nan 8.360 nan 0.000 0.416 63 I N 0.035 120.548 120.570 -0.096 0.000 2.603 63 I HA 0.595 4.763 4.170 -0.003 0.000 0.300 63 I C -0.753 175.376 176.117 0.020 0.000 1.017 63 I CA -0.880 60.459 61.300 0.065 0.000 1.098 63 I CB 1.932 40.062 38.000 0.217 0.000 1.279 63 I HN 0.211 nan 8.210 nan 0.000 0.437 64 N N 5.519 124.252 118.700 0.056 0.000 2.410 64 N HA 0.595 5.334 4.740 -0.003 0.000 0.287 64 N C -1.523 173.896 175.510 -0.152 0.000 1.044 64 N CA -0.229 52.804 53.050 -0.028 0.000 0.881 64 N CB 2.428 40.955 38.487 0.066 0.000 1.405 64 N HN 0.702 nan 8.380 nan 0.000 0.490 65 F N -0.494 119.264 119.950 -0.321 0.000 2.662 65 F HA 0.593 5.119 4.527 -0.002 0.000 0.312 65 F C -0.864 174.841 175.800 -0.158 0.000 1.113 65 F CA -1.203 56.503 58.000 -0.490 0.000 0.951 65 F CB 1.562 39.801 39.000 -1.269 0.000 1.344 65 F HN 0.073 nan 8.300 nan 0.000 0.462 66 K N 1.978 122.455 120.400 0.129 0.000 2.292 66 K HA 0.673 4.991 4.320 -0.003 0.000 0.257 66 K C -1.445 175.301 176.600 0.244 0.000 0.940 66 K CA -0.834 55.540 56.287 0.144 0.000 0.811 66 K CB 2.007 34.560 32.500 0.089 0.000 1.120 66 K HN 0.735 nan 8.250 nan 0.000 0.428 67 V N 3.834 123.891 119.914 0.239 0.000 2.617 67 V HA 0.156 4.274 4.120 -0.003 0.000 0.304 67 V C 1.400 177.525 176.094 0.053 0.000 1.040 67 V CA 1.568 63.907 62.300 0.065 0.000 1.149 67 V CB 0.422 32.164 31.823 -0.135 0.000 0.914 67 V HN 1.152 nan 8.190 nan 0.000 0.487 68 G N 3.805 112.603 108.800 -0.003 0.000 2.175 68 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.244 68 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.244 68 G C -0.033 174.894 174.900 0.046 0.000 0.982 68 G CA 0.139 45.250 45.100 0.018 0.000 0.641 68 G HN 0.688 nan 8.290 nan 0.000 0.527 69 E N 0.530 120.780 120.200 0.084 0.000 2.176 69 E HA 0.414 4.762 4.350 -0.003 0.000 0.267 69 E C -0.190 176.511 176.600 0.169 0.000 0.893 69 E CA -0.683 55.781 56.400 0.106 0.000 0.761 69 E CB 1.775 31.540 29.700 0.109 0.000 1.133 69 E HN 0.395 nan 8.360 nan 0.000 0.409 70 E N 3.212 123.484 120.200 0.120 0.000 2.413 70 E HA 0.139 4.487 4.350 -0.003 0.000 0.263 70 E C -0.998 175.745 176.600 0.238 0.000 1.015 70 E CA 0.026 56.496 56.400 0.117 0.000 0.916 70 E CB 0.407 30.119 29.700 0.019 0.000 0.947 70 E HN 0.322 nan 8.360 nan 0.000 0.440 71 F N 0.703 120.650 119.950 -0.006 0.000 2.692 71 F HA 0.565 5.090 4.527 -0.002 0.000 0.320 71 F C -1.076 174.732 175.800 0.013 0.000 1.123 71 F CA -1.253 56.765 58.000 0.030 0.000 0.961 71 F CB 1.174 40.227 39.000 0.089 0.000 1.383 71 F HN 0.320 nan 8.300 nan 0.000 0.483 72 E N 0.574 120.814 120.200 0.067 0.000 2.187 72 E HA 0.455 4.804 4.350 -0.003 0.000 0.268 72 E C -1.132 175.488 176.600 0.034 0.000 0.896 72 E CA -0.487 55.874 56.400 -0.064 0.000 0.766 72 E CB 2.141 31.850 29.700 0.015 0.000 1.142 72 E HN 0.838 nan 8.360 nan 0.000 0.408 73 E N 2.774 122.931 120.200 -0.072 0.000 2.334 73 E HA 0.402 4.751 4.350 -0.003 0.000 0.200 73 E C -0.813 175.789 176.600 0.004 0.000 0.855 73 E CA -0.857 55.571 56.400 0.046 0.000 0.882 73 E CB 1.327 31.108 29.700 0.136 0.000 1.993 73 E HN 0.284 nan 8.360 nan 0.000 0.412 74 Q N 0.354 120.170 119.800 0.026 0.000 2.421 74 Q HA 0.363 4.701 4.340 -0.003 0.000 0.280 74 Q C -0.973 175.040 176.000 0.023 0.000 1.085 74 Q CA -0.863 54.947 55.803 0.013 0.000 0.807 74 Q CB 2.465 31.215 28.738 0.019 0.000 1.405 74 Q HN 0.726 nan 8.270 nan 0.000 0.419 75 T N -2.568 111.994 114.554 0.013 0.000 2.726 75 T HA 0.119 4.467 4.350 -0.003 0.000 0.294 75 T C 1.410 176.128 174.700 0.029 0.000 1.013 75 T CA -0.566 61.549 62.100 0.025 0.000 0.996 75 T CB 0.372 69.244 68.868 0.006 0.000 1.016 75 T HN 0.341 nan 8.240 nan 0.000 0.529 76 V N 1.553 121.490 119.914 0.038 0.000 2.392 76 V HA -0.154 3.965 4.120 -0.003 0.000 0.249 76 V C 2.412 178.523 176.094 0.029 0.000 1.059 76 V CA 2.142 64.470 62.300 0.048 0.000 1.051 76 V CB -1.075 30.790 31.823 0.070 0.000 0.658 76 V HN 1.044 nan 8.190 nan 0.000 0.455 77 D N 0.129 120.530 120.400 0.002 0.000 2.336 77 D HA 0.141 4.780 4.640 -0.003 0.000 0.229 77 D C 1.497 177.797 176.300 -0.000 0.000 1.061 77 D CA 0.908 54.902 54.000 -0.010 0.000 0.875 77 D CB 0.274 41.056 40.800 -0.030 0.000 0.904 77 D HN 0.601 nan 8.370 nan 0.000 0.525 78 G N 0.788 109.592 108.800 0.008 0.000 2.131 78 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.223 78 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.223 78 G C -0.005 174.896 174.900 0.003 0.000 0.990 78 G CA -0.388 44.717 45.100 0.009 0.000 0.671 78 G HN 0.416 nan 8.290 nan 0.000 0.521 79 R N 0.561 121.060 120.500 -0.002 0.000 2.312 79 R HA 0.470 4.809 4.340 -0.003 0.000 0.311 79 R C -2.614 173.679 176.300 -0.012 0.000 1.004 79 R CA -1.938 54.157 56.100 -0.008 0.000 0.902 79 R CB 1.081 31.372 30.300 -0.014 0.000 1.073 79 R HN 0.057 nan 8.270 nan 0.000 0.457 80 P HA -0.043 nan 4.420 nan 0.000 0.265 80 P C -0.623 176.653 177.300 -0.040 0.000 1.193 80 P CA -0.179 62.908 63.100 -0.020 0.000 0.765 80 P CB 0.487 32.178 31.700 -0.015 0.000 0.823 81 C N 1.636 120.898 119.300 -0.064 0.000 3.288 81 C HA 0.618 5.076 4.460 -0.003 0.000 0.318 81 C C -1.173 173.722 174.990 -0.158 0.000 1.356 81 C CA -1.100 57.859 59.018 -0.099 0.000 1.359 81 C CB 1.831 29.510 27.740 -0.100 0.000 1.688 81 C HN 0.285 nan 8.230 nan 0.000 0.467 82 K N 1.927 122.221 120.400 -0.177 0.000 2.213 82 K HA 0.699 5.017 4.320 -0.003 0.000 0.270 82 K C -0.355 176.041 176.600 -0.340 0.000 1.002 82 K CA 0.159 56.306 56.287 -0.233 0.000 0.868 82 K CB 1.944 34.353 32.500 -0.152 0.000 1.093 82 K HN 0.881 nan 8.250 nan 0.000 0.454 83 S N 1.892 117.241 115.700 -0.584 0.000 2.566 83 S HA 0.636 5.104 4.470 -0.003 0.000 0.298 83 S C -1.232 173.055 174.600 -0.522 0.000 1.083 83 S CA -0.765 57.022 58.200 -0.687 0.000 0.978 83 S CB 1.531 64.079 63.200 -1.088 0.000 1.073 83 S HN 0.432 nan 8.310 nan 0.000 0.491 84 L N 2.810 123.815 121.223 -0.362 0.000 2.482 84 L HA 0.632 4.971 4.340 -0.003 0.000 0.269 84 L C -1.503 175.183 176.870 -0.306 0.000 0.967 84 L CA -0.376 54.341 54.840 -0.205 0.000 0.851 84 L CB 1.408 43.368 42.059 -0.165 0.000 1.242 84 L HN 0.456 nan 8.230 nan 0.000 0.404 85 V N 4.927 124.665 119.914 -0.293 0.000 2.472 85 V HA 0.619 4.738 4.120 -0.003 0.000 0.290 85 V C -0.027 175.843 176.094 -0.373 0.000 1.037 85 V CA -0.611 61.395 62.300 -0.491 0.000 0.908 85 V CB 1.606 33.013 31.823 -0.695 0.000 0.985 85 V HN 0.751 nan 8.190 nan 0.000 0.454 86 K N 2.398 122.560 120.400 -0.398 0.000 2.482 86 K HA 0.446 4.764 4.320 -0.003 0.000 0.257 86 K C -1.649 174.763 176.600 -0.313 0.000 0.969 86 K CA -0.699 55.414 56.287 -0.289 0.000 0.842 86 K CB 2.428 34.844 32.500 -0.139 0.000 1.359 86 K HN 0.564 nan 8.250 nan 0.000 0.441 87 W N 2.231 123.530 121.300 -0.001 0.000 2.437 87 W HA 0.127 4.785 4.660 -0.003 0.000 0.312 87 W C 1.349 177.876 176.519 0.013 0.000 1.242 87 W CA 0.043 57.404 57.345 0.027 0.000 1.340 87 W CB 0.684 30.183 29.460 0.065 0.000 1.327 87 W HN 0.792 nan 8.180 nan 0.000 0.476 88 E N 2.182 122.512 120.200 0.216 0.000 2.072 88 E HA -0.111 4.237 4.350 -0.003 0.000 0.190 88 E C 0.710 177.410 176.600 0.167 0.000 0.982 88 E CA 1.255 57.735 56.400 0.133 0.000 0.803 88 E CB 0.358 30.108 29.700 0.084 0.000 0.755 88 E HN 0.400 nan 8.360 nan 0.000 0.453 89 S N -1.750 114.089 115.700 0.232 0.000 2.705 89 S HA 0.160 4.628 4.470 -0.003 0.000 0.280 89 S C 0.611 175.320 174.600 0.183 0.000 1.174 89 S CA -0.599 57.702 58.200 0.169 0.000 0.823 89 S CB 1.178 64.449 63.200 0.118 0.000 1.162 89 S HN 0.172 nan 8.310 nan 0.000 0.487 90 E N 0.643 120.870 120.200 0.046 0.000 2.130 90 E HA -0.182 4.167 4.350 -0.003 0.000 0.196 90 E C 0.482 177.050 176.600 -0.053 0.000 0.998 90 E CA 1.494 57.838 56.400 -0.093 0.000 0.806 90 E CB -0.153 29.494 29.700 -0.088 0.000 0.738 90 E HN 0.581 nan 8.360 nan 0.000 0.459 91 N N 0.162 118.932 118.700 0.118 0.000 2.234 91 N HA 0.064 4.802 4.740 -0.003 0.000 0.227 91 N C -0.771 174.997 175.510 0.429 0.000 1.151 91 N CA 0.079 53.257 53.050 0.213 0.000 0.865 91 N CB 1.074 39.606 38.487 0.076 0.000 1.066 91 N HN -0.002 nan 8.380 nan 0.000 0.515 92 K N 1.788 122.486 120.400 0.496 0.000 2.541 92 K HA 0.327 4.645 4.320 -0.003 0.000 0.250 92 K C -0.849 175.988 176.600 0.396 0.000 0.950 92 K CA -0.484 56.060 56.287 0.427 0.000 0.805 92 K CB 1.375 34.021 32.500 0.244 0.000 1.166 92 K HN -0.027 nan 8.250 nan 0.000 0.430 93 M N 2.066 121.775 119.600 0.182 0.000 2.404 93 M HA 0.577 5.055 4.480 -0.003 0.000 0.338 93 M C -1.227 174.958 176.300 -0.192 0.000 1.150 93 M CA -0.909 54.282 55.300 -0.183 0.000 1.016 93 M CB 1.866 34.119 32.600 -0.579 0.000 1.672 93 M HN 0.125 nan 8.290 nan 0.000 0.448 94 V N 2.325 122.050 119.914 -0.315 0.000 2.656 94 V HA 0.513 4.631 4.120 -0.003 0.000 0.307 94 V C -1.069 174.650 176.094 -0.624 0.000 1.051 94 V CA -0.665 61.416 62.300 -0.365 0.000 0.893 94 V CB 1.930 33.630 31.823 -0.206 0.000 0.999 94 V HN 1.094 nan 8.190 nan 0.000 0.426 95 C N 4.453 123.219 119.300 -0.890 0.000 2.340 95 C HA 0.630 5.088 4.460 -0.003 0.000 0.323 95 C C -0.160 174.420 174.990 -0.683 0.000 1.260 95 C CA -0.438 57.946 59.018 -1.058 0.000 1.464 95 C CB 0.416 26.871 27.740 -2.142 0.000 2.156 95 C HN 1.049 nan 8.230 nan 0.000 0.476 96 E N 4.327 124.244 120.200 -0.472 0.000 2.197 96 E HA 0.424 4.773 4.350 -0.003 0.000 0.281 96 E C -0.736 175.680 176.600 -0.307 0.000 0.995 96 E CA -0.171 56.039 56.400 -0.316 0.000 0.808 96 E CB 0.897 30.459 29.700 -0.229 0.000 1.093 96 E HN 0.792 nan 8.360 nan 0.000 0.394 97 Q N 3.066 122.725 119.800 -0.235 0.000 2.309 97 Q HA 0.366 4.704 4.340 -0.003 0.000 0.264 97 Q C -0.948 174.965 176.000 -0.145 0.000 1.008 97 Q CA -0.816 54.866 55.803 -0.201 0.000 0.853 97 Q CB 2.422 31.071 28.738 -0.149 0.000 1.314 97 Q HN 0.316 nan 8.270 nan 0.000 0.448 98 K N 3.163 123.479 120.400 -0.139 0.000 2.545 98 K HA 0.329 4.648 4.320 -0.003 0.000 0.252 98 K C -1.193 175.354 176.600 -0.089 0.000 0.948 98 K CA -0.514 55.711 56.287 -0.103 0.000 0.827 98 K CB 0.997 33.436 32.500 -0.101 0.000 1.128 98 K HN 0.629 nan 8.250 nan 0.000 0.429 99 L N 5.850 127.032 121.223 -0.067 0.000 2.499 99 L HA -0.013 4.326 4.340 -0.003 0.000 0.273 99 L C 1.594 178.434 176.870 -0.050 0.000 1.195 99 L CA -0.115 54.693 54.840 -0.054 0.000 0.882 99 L CB 0.409 42.443 42.059 -0.042 0.000 1.133 99 L HN 0.763 nan 8.230 nan 0.000 0.483 100 L N 2.769 123.964 121.223 -0.046 0.000 2.093 100 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 100 L C 0.570 177.422 176.870 -0.030 0.000 1.085 100 L CA 1.461 56.278 54.840 -0.039 0.000 0.755 100 L CB -0.258 41.781 42.059 -0.034 0.000 0.904 100 L HN 0.618 nan 8.230 nan 0.000 0.435 101 K N -1.225 119.159 120.400 -0.027 0.000 2.498 101 K HA 0.566 4.884 4.320 -0.003 0.000 0.254 101 K C -0.219 176.368 176.600 -0.022 0.000 0.933 101 K CA -0.089 56.185 56.287 -0.022 0.000 0.806 101 K CB 2.381 34.871 32.500 -0.017 0.000 1.301 101 K HN 0.069 nan 8.250 nan 0.000 0.432 102 G N 1.672 110.459 108.800 -0.020 0.000 2.660 102 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.215 102 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.215 102 G C -1.134 173.753 174.900 -0.023 0.000 1.345 102 G CA -0.549 44.539 45.100 -0.020 0.000 0.877 102 G HN 0.522 nan 8.290 nan 0.000 0.549 103 E N -1.221 118.966 120.200 -0.022 0.000 2.392 103 E HA 0.781 5.129 4.350 -0.003 0.000 0.269 103 E C 0.458 177.044 176.600 -0.024 0.000 0.924 103 E CA 0.386 56.772 56.400 -0.023 0.000 0.784 103 E CB 1.961 31.648 29.700 -0.021 0.000 1.292 103 E HN 1.829 nan 8.360 nan 0.000 0.447 104 G N 0.511 109.296 108.800 -0.025 0.000 2.315 104 G HA2 0.344 4.302 3.960 -0.003 0.000 0.294 104 G HA3 0.344 4.302 3.960 -0.003 0.000 0.294 104 G C -2.713 172.171 174.900 -0.027 0.000 1.300 104 G CA -0.934 44.151 45.100 -0.025 0.000 0.843 104 G HN 0.412 nan 8.290 nan 0.000 0.527 105 P HA 0.366 nan 4.420 nan 0.000 0.268 105 P C -0.512 176.771 177.300 -0.029 0.000 1.208 105 P CA -0.172 62.912 63.100 -0.026 0.000 0.777 105 P CB 0.601 32.286 31.700 -0.025 0.000 0.875 106 K N 1.977 122.359 120.400 -0.030 0.000 2.339 106 K HA 0.318 4.636 4.320 -0.003 0.000 0.286 106 K C -0.351 176.229 176.600 -0.034 0.000 1.050 106 K CA -0.015 56.249 56.287 -0.037 0.000 0.956 106 K CB -0.420 32.057 32.500 -0.039 0.000 0.990 106 K HN 0.612 nan 8.250 nan 0.000 0.475 107 T N 0.610 115.141 114.554 -0.039 0.000 2.932 107 T HA 0.824 5.172 4.350 -0.003 0.000 0.289 107 T C -0.504 174.169 174.700 -0.046 0.000 1.039 107 T CA -0.736 61.349 62.100 -0.024 0.000 1.024 107 T CB 1.407 70.272 68.868 -0.005 0.000 1.090 107 T HN 0.595 nan 8.240 nan 0.000 0.496 108 S N 0.283 115.972 115.700 -0.018 0.000 2.636 108 S HA 0.800 5.269 4.470 -0.003 0.000 0.268 108 S C -1.786 172.856 174.600 0.069 0.000 1.159 108 S CA -1.211 56.944 58.200 -0.075 0.000 0.815 108 S CB 1.355 64.483 63.200 -0.120 0.000 1.130 108 S HN 1.355 nan 8.310 nan 0.000 0.471 109 W N 0.244 121.492 121.300 -0.087 0.000 3.167 109 W HA 0.711 5.369 4.660 -0.003 0.000 0.324 109 W C -1.579 174.882 176.519 -0.097 0.000 1.230 109 W CA -0.520 56.779 57.345 -0.077 0.000 1.184 109 W CB 0.886 30.299 29.460 -0.079 0.000 1.414 109 W HN 1.127 nan 8.180 nan 0.000 0.551 110 T N 0.057 114.842 114.554 0.385 0.000 2.903 110 T HA 0.733 5.081 4.350 -0.003 0.000 0.299 110 T C -1.128 173.762 174.700 0.317 0.000 1.093 110 T CA -0.995 61.257 62.100 0.253 0.000 1.002 110 T CB 2.886 71.816 68.868 0.103 0.000 1.127 110 T HN 0.609 nan 8.240 nan 0.000 0.488 111 R N 1.307 121.964 120.500 0.261 0.000 2.575 111 R HA 0.565 4.904 4.340 -0.003 0.000 0.293 111 R C -0.980 175.508 176.300 0.314 0.000 0.983 111 R CA -0.745 55.473 56.100 0.197 0.000 0.887 111 R CB 2.119 32.452 30.300 0.055 0.000 1.184 111 R HN 0.947 nan 8.270 nan 0.000 0.445 112 E N 3.939 124.324 120.200 0.308 0.000 2.331 112 E HA 0.338 4.686 4.350 -0.003 0.000 0.275 112 E C -1.189 175.496 176.600 0.141 0.000 0.895 112 E CA -0.869 55.719 56.400 0.314 0.000 0.753 112 E CB 1.871 31.691 29.700 0.199 0.000 1.216 112 E HN 0.290 nan 8.360 nan 0.000 0.434 113 L N 2.961 124.174 121.223 -0.018 0.000 2.264 113 L HA 0.336 4.674 4.340 -0.003 0.000 0.289 113 L C 0.444 177.298 176.870 -0.027 0.000 1.044 113 L CA -0.533 54.217 54.840 -0.151 0.000 0.807 113 L CB 1.381 43.203 42.059 -0.394 0.000 1.192 113 L HN 0.768 nan 8.230 nan 0.000 0.425 114 T N -1.242 113.321 114.554 0.015 0.000 2.847 114 T HA 0.174 4.522 4.350 -0.003 0.000 0.279 114 T C 0.899 175.616 174.700 0.029 0.000 0.984 114 T CA -0.652 61.468 62.100 0.033 0.000 0.988 114 T CB 0.921 69.817 68.868 0.047 0.000 1.040 114 T HN 0.527 nan 8.240 nan 0.000 0.528 115 N N 0.734 119.451 118.700 0.028 0.000 2.364 115 N HA -0.099 4.639 4.740 -0.003 0.000 0.183 115 N C 0.958 176.484 175.510 0.027 0.000 1.022 115 N CA 1.071 54.135 53.050 0.022 0.000 0.883 115 N CB -0.118 38.381 38.487 0.020 0.000 0.965 115 N HN 0.783 nan 8.380 nan 0.000 0.438 116 D N -1.015 119.408 120.400 0.038 0.000 2.340 116 D HA 0.112 4.750 4.640 -0.003 0.000 0.220 116 D C 1.176 177.512 176.300 0.059 0.000 1.039 116 D CA 0.320 54.346 54.000 0.042 0.000 0.866 116 D CB -0.204 40.621 40.800 0.043 0.000 0.913 116 D HN 0.182 nan 8.370 nan 0.000 0.523 117 G N -0.118 108.725 108.800 0.072 0.000 2.157 117 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.239 117 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.239 117 G C -0.013 175.018 174.900 0.218 0.000 0.982 117 G CA 0.058 45.223 45.100 0.108 0.000 0.650 117 G HN 0.461 nan 8.290 nan 0.000 0.527 118 E N -0.978 119.341 120.200 0.200 0.000 2.267 118 E HA 0.725 5.073 4.350 -0.003 0.000 0.258 118 E C -0.535 176.168 176.600 0.172 0.000 1.074 118 E CA -0.953 55.616 56.400 0.281 0.000 0.915 118 E CB 1.678 31.488 29.700 0.183 0.000 1.186 118 E HN 0.230 nan 8.360 nan 0.000 0.439 119 L N 1.625 122.890 121.223 0.070 0.000 2.356 119 L HA 0.453 4.791 4.340 -0.003 0.000 0.277 119 L C -1.461 175.429 176.870 0.034 0.000 0.996 119 L CA -0.178 54.560 54.840 -0.170 0.000 0.822 119 L CB 1.148 42.688 42.059 -0.866 0.000 1.256 119 L HN 0.437 nan 8.230 nan 0.000 0.413 120 I N 5.850 126.452 120.570 0.054 0.000 2.339 120 I HA 0.353 4.522 4.170 -0.003 0.000 0.290 120 I C -0.934 175.245 176.117 0.104 0.000 0.994 120 I CA -0.765 60.591 61.300 0.093 0.000 1.191 120 I CB 1.778 39.824 38.000 0.077 0.000 1.343 120 I HN 0.490 nan 8.210 nan 0.000 0.458 121 L N 7.536 128.841 121.223 0.137 0.000 2.296 121 L HA 0.629 4.968 4.340 -0.003 0.000 0.286 121 L C 0.007 176.941 176.870 0.107 0.000 1.023 121 L CA 0.245 55.151 54.840 0.109 0.000 0.812 121 L CB 1.713 43.842 42.059 0.115 0.000 1.223 121 L HN 0.691 nan 8.230 nan 0.000 0.421 122 T N 2.918 117.545 114.554 0.121 0.000 2.863 122 T HA 0.723 5.072 4.350 -0.003 0.000 0.285 122 T C -0.372 174.415 174.700 0.145 0.000 1.009 122 T CA -0.744 61.424 62.100 0.113 0.000 0.989 122 T CB 1.157 70.080 68.868 0.093 0.000 1.004 122 T HN 0.623 nan 8.240 nan 0.000 0.455 123 M N 2.431 122.109 119.600 0.129 0.000 2.393 123 M HA 0.473 4.952 4.480 -0.003 0.000 0.316 123 M C -0.778 175.582 176.300 0.100 0.000 1.087 123 M CA -0.593 54.794 55.300 0.144 0.000 0.937 123 M CB 2.767 35.455 32.600 0.147 0.000 1.668 123 M HN 0.724 nan 8.290 nan 0.000 0.438 124 T N 1.850 116.453 114.554 0.082 0.000 2.863 124 T HA 0.802 5.150 4.350 -0.003 0.000 0.285 124 T C -1.085 173.629 174.700 0.023 0.000 1.009 124 T CA -0.731 61.394 62.100 0.042 0.000 0.989 124 T CB 1.822 70.704 68.868 0.024 0.000 1.004 124 T HN 0.703 nan 8.240 nan 0.000 0.455 125 A N 3.030 125.854 122.820 0.007 0.000 2.499 125 A HA 0.661 4.980 4.320 -0.003 0.000 0.280 125 A C 0.130 177.706 177.584 -0.012 0.000 1.135 125 A CA -0.584 51.448 52.037 -0.008 0.000 0.744 125 A CB 0.329 19.319 19.000 -0.017 0.000 1.213 125 A HN 0.806 nan 8.150 nan 0.000 0.434 126 D N 1.537 121.928 120.400 -0.016 0.000 3.996 126 D HA -0.234 4.404 4.640 -0.003 0.000 0.140 126 D C 0.313 176.606 176.300 -0.012 0.000 0.829 126 D CA 2.405 56.395 54.000 -0.016 0.000 1.111 126 D CB -0.590 40.200 40.800 -0.018 0.000 0.516 126 D HN 0.668 nan 8.370 nan 0.000 0.517 127 D N -0.176 120.218 120.400 -0.010 0.000 2.369 127 D HA 0.234 4.872 4.640 -0.003 0.000 0.211 127 D C -0.343 175.955 176.300 -0.002 0.000 1.077 127 D CA 0.059 54.055 54.000 -0.006 0.000 0.842 127 D CB 0.608 41.404 40.800 -0.007 0.000 0.947 127 D HN -0.038 nan 8.370 nan 0.000 0.509 128 V N 1.392 121.304 119.914 -0.003 0.000 2.432 128 V HA 0.293 4.411 4.120 -0.003 0.000 0.275 128 V C 0.023 176.125 176.094 0.012 0.000 1.043 128 V CA -0.575 61.726 62.300 0.001 0.000 0.925 128 V CB 1.707 33.525 31.823 -0.008 0.000 0.985 128 V HN -0.188 nan 8.190 nan 0.000 0.466 129 V N 4.546 124.472 119.914 0.021 0.000 2.448 129 V HA 0.362 4.481 4.120 -0.003 0.000 0.295 129 V C -0.094 176.030 176.094 0.050 0.000 1.025 129 V CA -0.590 61.732 62.300 0.036 0.000 0.859 129 V CB 1.710 33.552 31.823 0.033 0.000 0.988 129 V HN 1.003 nan 8.190 nan 0.000 0.431 130 C N 4.602 123.946 119.300 0.073 0.000 2.295 130 C HA 0.762 5.220 4.460 -0.003 0.000 0.331 130 C C 0.507 175.548 174.990 0.086 0.000 1.280 130 C CA 0.078 59.157 59.018 0.101 0.000 1.746 130 C CB 0.200 28.045 27.740 0.176 0.000 2.328 130 C HN 0.960 nan 8.230 nan 0.000 0.521 131 T N 7.132 121.723 114.554 0.061 0.000 2.786 131 T HA 0.571 4.920 4.350 -0.003 0.000 0.283 131 T C -0.564 174.135 174.700 -0.001 0.000 0.992 131 T CA -0.475 61.648 62.100 0.038 0.000 0.954 131 T CB 0.577 69.462 68.868 0.028 0.000 0.934 131 T HN 0.737 nan 8.240 nan 0.000 0.440 132 R N 2.186 122.676 120.500 -0.016 0.000 2.621 132 R HA 0.719 5.057 4.340 -0.003 0.000 0.292 132 R C -1.378 174.823 176.300 -0.165 0.000 0.969 132 R CA -0.824 55.188 56.100 -0.147 0.000 0.887 132 R CB 2.156 32.356 30.300 -0.167 0.000 1.180 132 R HN 0.364 nan 8.270 nan 0.000 0.450 133 V N 3.398 123.127 119.914 -0.309 0.000 2.604 133 V HA 0.532 4.651 4.120 -0.003 0.000 0.305 133 V C -1.110 174.798 176.094 -0.311 0.000 1.043 133 V CA -0.796 61.408 62.300 -0.160 0.000 0.888 133 V CB 1.420 33.208 31.823 -0.058 0.000 0.995 133 V HN 0.599 nan 8.190 nan 0.000 0.429 134 Y N 2.300 122.626 120.300 0.043 0.000 2.605 134 Y HA 0.822 5.370 4.550 -0.003 0.000 0.343 134 Y C -0.139 175.963 175.900 0.337 0.000 1.036 134 Y CA -1.115 57.081 58.100 0.160 0.000 1.065 134 Y CB 2.160 40.715 38.460 0.159 0.000 1.288 134 Y HN 0.438 nan 8.280 nan 0.000 0.481 135 V N 1.635 121.892 119.914 0.573 0.000 3.007 135 V HA 0.552 4.670 4.120 -0.003 0.000 0.311 135 V C -0.781 175.463 176.094 0.251 0.000 1.120 135 V CA -1.160 61.399 62.300 0.431 0.000 0.980 135 V CB 2.139 34.078 31.823 0.194 0.000 1.033 135 V HN 0.777 nan 8.190 nan 0.000 0.429 136 R N 3.000 123.388 120.500 -0.186 0.000 2.643 136 R HA 0.252 4.590 4.340 -0.003 0.000 0.270 136 R C 0.250 176.450 176.300 -0.166 0.000 1.061 136 R CA -0.157 55.673 56.100 -0.450 0.000 1.107 136 R CB 0.531 30.430 30.300 -0.670 0.000 0.999 136 R HN 0.724 nan 8.270 nan 0.000 0.460 137 E N 0.000 120.119 120.200 -0.135 0.000 2.725 137 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 137 E CA 0.000 56.365 56.400 -0.057 0.000 0.976 137 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440