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 1faj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVIRCRPV GVLKMTDXXG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEXXXWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.206 63.200 0.011 0.000 0.593 2 L N 0.815 122.033 121.223 -0.007 0.000 2.275 2 L HA 0.048 4.393 4.340 0.008 0.000 0.215 2 L C 2.038 178.906 176.870 -0.002 0.000 1.119 2 L CA 0.933 55.764 54.840 -0.015 0.000 0.790 2 L CB -0.787 41.280 42.059 0.013 0.000 0.919 2 L HN 0.585 nan 8.230 nan 0.000 0.443 3 L N -0.313 120.917 121.223 0.013 0.000 2.362 3 L HA -0.126 4.219 4.340 0.008 0.000 0.219 3 L C 1.353 178.232 176.870 0.016 0.000 1.134 3 L CA 0.641 55.492 54.840 0.018 0.000 0.807 3 L CB -0.492 41.583 42.059 0.027 0.000 0.927 3 L HN 0.398 nan 8.230 nan 0.000 0.447 4 N N -0.546 118.162 118.700 0.012 0.000 2.230 4 N HA 0.093 4.838 4.740 0.008 0.000 0.202 4 N C 0.135 175.657 175.510 0.021 0.000 1.119 4 N CA 0.075 53.153 53.050 0.046 0.000 0.851 4 N CB 0.807 39.319 38.487 0.042 0.000 0.990 4 N HN 0.044 nan 8.380 nan 0.000 0.497 5 V N 3.084 122.960 119.914 -0.062 0.000 2.614 5 V HA 0.147 4.272 4.120 0.008 0.000 0.291 5 V C -1.841 174.228 176.094 -0.042 0.000 1.049 5 V CA -1.049 61.197 62.300 -0.091 0.000 1.038 5 V CB 1.034 32.762 31.823 -0.158 0.000 0.980 5 V HN -0.019 nan 8.190 nan 0.000 0.481 6 P HA 0.173 nan 4.420 nan 0.000 0.272 6 P C 0.349 177.803 177.300 0.255 0.000 1.240 6 P CA -0.104 63.160 63.100 0.274 0.000 0.791 6 P CB 0.679 32.563 31.700 0.305 0.000 0.978 7 A N 0.862 123.857 122.820 0.291 0.000 2.014 7 A HA 0.387 4.712 4.320 0.008 0.000 0.218 7 A C 1.011 178.614 177.584 0.031 0.000 1.163 7 A CA 1.778 53.922 52.037 0.179 0.000 0.652 7 A CB -1.020 18.128 19.000 0.246 0.000 0.808 7 A HN 0.679 nan 8.150 nan 0.000 0.449 8 G N -2.389 106.389 108.800 -0.036 0.000 2.328 8 G HA2 0.363 4.328 3.960 0.008 0.000 0.295 8 G HA3 0.363 4.328 3.960 0.008 0.000 0.295 8 G C -0.016 174.687 174.900 -0.327 0.000 1.413 8 G CA -0.116 44.769 45.100 -0.358 0.000 0.817 8 G HN -0.108 nan 8.290 nan 0.000 0.546 9 K N -0.908 119.209 120.400 -0.472 0.000 2.116 9 K HA 0.059 4.384 4.320 0.008 0.000 0.203 9 K C -0.042 176.455 176.600 -0.173 0.000 1.052 9 K CA 1.168 57.302 56.287 -0.255 0.000 0.952 9 K CB 0.304 32.641 32.500 -0.272 0.000 0.729 9 K HN 0.399 nan 8.250 nan 0.000 0.446 10 D N 0.414 120.699 120.400 -0.191 0.000 2.714 10 D HA 0.152 4.797 4.640 0.008 0.000 0.264 10 D C -1.296 174.909 176.300 -0.157 0.000 1.231 10 D CA -0.343 53.571 54.000 -0.142 0.000 0.802 10 D CB 0.113 40.856 40.800 -0.094 0.000 1.319 10 D HN -0.197 nan 8.370 nan 0.000 0.528 11 L N 2.522 123.617 121.223 -0.212 0.000 2.559 11 L HA 0.178 4.523 4.340 0.008 0.000 0.282 11 L C -0.973 175.801 176.870 -0.160 0.000 1.232 11 L CA -0.005 54.698 54.840 -0.229 0.000 0.885 11 L CB 0.467 42.284 42.059 -0.403 0.000 1.131 11 L HN 0.307 nan 8.230 nan 0.000 0.498 12 P HA 0.073 nan 4.420 nan 0.000 0.267 12 P C 0.641 177.895 177.300 -0.077 0.000 1.289 12 P CA 0.171 63.214 63.100 -0.094 0.000 0.866 12 P CB 0.679 32.346 31.700 -0.057 0.000 1.309 13 E N 0.337 120.493 120.200 -0.074 0.000 2.072 13 E HA -0.048 4.307 4.350 0.008 0.000 0.190 13 E C 0.608 177.178 176.600 -0.051 0.000 0.982 13 E CA 0.952 57.319 56.400 -0.055 0.000 0.803 13 E CB -0.091 29.583 29.700 -0.043 0.000 0.755 13 E HN 0.108 nan 8.360 nan 0.000 0.453 14 D N 0.160 120.509 120.400 -0.084 0.000 2.462 14 D HA 0.215 4.860 4.640 0.008 0.000 0.245 14 D C -0.724 175.433 176.300 -0.238 0.000 1.122 14 D CA -0.402 53.534 54.000 -0.106 0.000 0.864 14 D CB 0.415 41.153 40.800 -0.103 0.000 1.098 14 D HN 0.102 nan 8.370 nan 0.000 0.541 15 I N -0.675 119.757 120.570 -0.231 0.000 3.067 15 I HA 0.604 4.779 4.170 0.008 0.000 0.312 15 I C -1.311 174.614 176.117 -0.319 0.000 1.073 15 I CA -0.974 60.164 61.300 -0.271 0.000 1.016 15 I CB 1.938 39.862 38.000 -0.127 0.000 1.227 15 I HN 0.009 nan 8.210 nan 0.000 0.456 16 Y N 1.834 122.085 120.300 -0.082 0.000 2.393 16 Y HA 0.662 5.218 4.550 0.010 0.000 0.341 16 Y C -0.259 175.553 175.900 -0.145 0.000 0.988 16 Y CA -1.143 56.893 58.100 -0.107 0.000 1.078 16 Y CB 2.167 40.562 38.460 -0.108 0.000 1.203 16 Y HN 0.259 nan 8.280 nan 0.000 0.453 17 V N 4.271 124.189 119.914 0.007 0.000 2.495 17 V HA 0.411 4.536 4.120 0.008 0.000 0.298 17 V C -0.548 175.396 176.094 -0.250 0.000 1.031 17 V CA -1.047 61.162 62.300 -0.152 0.000 0.871 17 V CB 1.808 33.553 31.823 -0.129 0.000 0.988 17 V HN 0.496 nan 8.190 nan 0.000 0.432 18 V N 6.043 125.659 119.914 -0.497 0.000 2.406 18 V HA 0.329 4.454 4.120 0.008 0.000 0.272 18 V C 0.210 176.074 176.094 -0.384 0.000 1.043 18 V CA -0.430 61.563 62.300 -0.510 0.000 0.915 18 V CB 1.216 32.535 31.823 -0.839 0.000 0.988 18 V HN 0.545 nan 8.190 nan 0.000 0.466 19 I N 4.958 125.411 120.570 -0.196 0.000 2.416 19 I HA 0.254 4.429 4.170 0.008 0.000 0.288 19 I C 1.127 177.224 176.117 -0.033 0.000 1.051 19 I CA 0.444 61.681 61.300 -0.105 0.000 1.375 19 I CB 0.997 38.954 38.000 -0.071 0.000 1.407 19 I HN 0.766 nan 8.210 nan 0.000 0.516 20 E N 5.376 125.599 120.200 0.038 0.000 2.306 20 E HA 0.303 4.658 4.350 0.008 0.000 0.201 20 E C -0.143 176.536 176.600 0.131 0.000 0.874 20 E CA 0.406 56.878 56.400 0.121 0.000 0.972 20 E CB 0.808 30.647 29.700 0.232 0.000 0.957 20 E HN 0.470 nan 8.360 nan 0.000 0.492 21 I N 2.653 123.275 120.570 0.087 0.000 2.447 21 I HA 0.313 4.488 4.170 0.008 0.000 0.287 21 I C -2.639 173.481 176.117 0.005 0.000 1.023 21 I CA -2.638 58.684 61.300 0.036 0.000 1.083 21 I CB 1.953 39.831 38.000 -0.202 0.000 1.245 21 I HN -0.220 nan 8.210 nan 0.000 0.434 22 P HA 0.189 nan 4.420 nan 0.000 0.274 22 P C -0.437 176.900 177.300 0.063 0.000 1.246 22 P CA -0.396 62.731 63.100 0.045 0.000 0.795 22 P CB 0.655 32.385 31.700 0.049 0.000 1.006 23 A N 1.851 124.708 122.820 0.061 0.000 2.498 23 A HA 0.102 4.427 4.320 0.008 0.000 0.239 23 A C 0.749 178.361 177.584 0.048 0.000 1.068 23 A CA -0.010 52.076 52.037 0.081 0.000 0.766 23 A CB -1.039 17.999 19.000 0.063 0.000 1.003 23 A HN 0.761 nan 8.150 nan 0.000 0.497 24 N N -1.350 117.381 118.700 0.052 0.000 2.735 24 N HA -0.201 4.544 4.740 0.008 0.000 0.248 24 N C 0.174 175.611 175.510 -0.122 0.000 1.083 24 N CA 0.869 53.776 53.050 -0.238 0.000 0.703 24 N CB -1.249 37.034 38.487 -0.339 0.000 1.005 24 N HN 1.090 nan 8.380 nan 0.000 0.550 25 A N -0.139 122.718 122.820 0.062 0.000 2.263 25 A HA 0.522 4.847 4.320 0.008 0.000 0.318 25 A C 0.233 177.903 177.584 0.144 0.000 1.111 25 A CA -0.518 51.572 52.037 0.088 0.000 0.901 25 A CB 0.831 19.907 19.000 0.127 0.000 1.280 25 A HN 0.131 nan 8.150 nan 0.000 0.503 26 D N 1.052 121.537 120.400 0.142 0.000 2.419 26 D HA 0.181 4.826 4.640 0.008 0.000 0.236 26 D C -1.871 174.552 176.300 0.205 0.000 1.165 26 D CA -0.435 53.663 54.000 0.163 0.000 0.882 26 D CB 0.253 41.144 40.800 0.152 0.000 1.201 26 D HN 0.240 nan 8.370 nan 0.000 0.443 27 P HA 0.096 nan 4.420 nan 0.000 0.262 27 P C -0.264 177.143 177.300 0.178 0.000 1.647 27 P CA 0.253 63.489 63.100 0.228 0.000 0.865 27 P CB -0.453 31.375 31.700 0.213 0.000 1.834 28 I N 0.295 120.918 120.570 0.088 0.000 2.339 28 I HA 0.274 4.449 4.170 0.008 0.000 0.290 28 I C 0.795 176.767 176.117 -0.241 0.000 0.994 28 I CA -0.817 60.356 61.300 -0.211 0.000 1.191 28 I CB 1.765 39.527 38.000 -0.396 0.000 1.343 28 I HN -0.154 nan 8.210 nan 0.000 0.458 29 K N 6.839 127.076 120.400 -0.272 0.000 2.264 29 K HA 0.376 4.701 4.320 0.008 0.000 0.277 29 K C -1.442 175.037 176.600 -0.200 0.000 1.067 29 K CA -0.322 55.914 56.287 -0.084 0.000 0.900 29 K CB 0.553 33.078 32.500 0.042 0.000 1.124 29 K HN 0.378 nan 8.250 nan 0.000 0.469 30 Y N 1.733 122.056 120.300 0.039 0.000 2.568 30 Y HA 0.306 4.861 4.550 0.009 0.000 0.327 30 Y C 0.192 176.150 175.900 0.097 0.000 1.163 30 Y CA -0.491 57.641 58.100 0.053 0.000 1.219 30 Y CB 1.551 40.044 38.460 0.056 0.000 1.308 30 Y HN 0.599 nan 8.280 nan 0.000 0.503 31 E N 0.380 120.765 120.200 0.307 0.000 2.392 31 E HA 0.416 4.771 4.350 0.008 0.000 0.279 31 E C -1.835 174.862 176.600 0.163 0.000 0.964 31 E CA -0.874 55.641 56.400 0.192 0.000 0.777 31 E CB 1.813 31.573 29.700 0.100 0.000 1.249 31 E HN 0.338 nan 8.360 nan 0.000 0.449 32 I N 2.262 122.892 120.570 0.101 0.000 2.371 32 I HA 0.110 4.285 4.170 0.008 0.000 0.290 32 I C -0.001 176.058 176.117 -0.096 0.000 1.028 32 I CA -0.261 61.081 61.300 0.071 0.000 1.345 32 I CB 0.504 38.606 38.000 0.169 0.000 1.407 32 I HN 0.722 nan 8.210 nan 0.000 0.501 33 D N 6.305 126.591 120.400 -0.191 0.000 2.358 33 D HA 0.037 4.681 4.640 0.008 0.000 0.258 33 D C 1.095 177.249 176.300 -0.243 0.000 1.223 33 D CA 0.036 53.774 54.000 -0.438 0.000 0.886 33 D CB 0.858 41.026 40.800 -1.054 0.000 1.120 33 D HN 0.373 nan 8.370 nan 0.000 0.482 34 K N 2.651 122.922 120.400 -0.215 0.000 2.281 34 K HA -0.126 4.199 4.320 0.008 0.000 0.203 34 K C 1.205 177.743 176.600 -0.103 0.000 1.046 34 K CA 0.826 57.032 56.287 -0.136 0.000 0.938 34 K CB 0.232 32.656 32.500 -0.126 0.000 0.737 34 K HN 0.564 nan 8.250 nan 0.000 0.458 35 E N 0.171 120.290 120.200 -0.135 0.000 2.060 35 E HA -0.069 4.286 4.350 0.008 0.000 0.189 35 E C 2.021 178.596 176.600 -0.041 0.000 0.974 35 E CA 1.413 57.764 56.400 -0.081 0.000 0.808 35 E CB 0.137 29.787 29.700 -0.084 0.000 0.768 35 E HN 0.291 nan 8.360 nan 0.000 0.453 36 S N -1.407 114.270 115.700 -0.039 0.000 2.502 36 S HA 0.274 4.749 4.470 0.008 0.000 0.215 36 S C 1.598 176.221 174.600 0.038 0.000 1.009 36 S CA 0.542 58.760 58.200 0.030 0.000 0.908 36 S CB 0.918 64.183 63.200 0.107 0.000 0.801 36 S HN 0.308 nan 8.310 nan 0.000 0.505 37 G N 1.225 110.033 108.800 0.014 0.000 2.159 37 G HA2 -0.091 3.874 3.960 0.008 0.000 0.256 37 G HA3 -0.091 3.874 3.960 0.008 0.000 0.256 37 G C 0.211 175.157 174.900 0.076 0.000 0.977 37 G CA -0.012 45.107 45.100 0.033 0.000 0.652 37 G HN 1.194 nan 8.290 nan 0.000 0.531 38 A N 0.089 122.994 122.820 0.142 0.000 2.302 38 A HA 0.749 5.074 4.320 0.008 0.000 0.285 38 A C 0.577 178.364 177.584 0.338 0.000 1.105 38 A CA -0.499 51.682 52.037 0.240 0.000 0.816 38 A CB 0.765 19.980 19.000 0.358 0.000 1.067 38 A HN 0.824 nan 8.150 nan 0.000 0.489 39 L N 2.221 123.591 121.223 0.244 0.000 2.385 39 L HA 0.263 4.608 4.340 0.008 0.000 0.281 39 L C -1.324 175.777 176.870 0.386 0.000 1.106 39 L CA 0.190 55.170 54.840 0.233 0.000 0.856 39 L CB -0.291 41.764 42.059 -0.005 0.000 1.186 39 L HN 0.598 nan 8.230 nan 0.000 0.453 40 F N 3.149 123.178 119.950 0.131 0.000 2.450 40 F HA 0.274 4.804 4.527 0.006 0.000 0.332 40 F C 0.411 176.313 175.800 0.170 0.000 1.093 40 F CA -0.798 57.280 58.000 0.130 0.000 1.003 40 F CB 1.759 40.798 39.000 0.065 0.000 1.151 40 F HN 0.002 nan 8.300 nan 0.000 0.474 41 V N 3.997 124.005 119.914 0.157 0.000 2.397 41 V HA 0.001 4.126 4.120 0.008 0.000 0.262 41 V C 0.886 176.939 176.094 -0.068 0.000 1.047 41 V CA 0.007 62.240 62.300 -0.111 0.000 1.003 41 V CB 0.612 32.265 31.823 -0.284 0.000 1.037 41 V HN 0.753 nan 8.190 nan 0.000 0.480 42 D N 4.180 124.535 120.400 -0.074 0.000 2.137 42 D HA 0.006 4.651 4.640 0.008 0.000 0.202 42 D C 0.937 177.184 176.300 -0.088 0.000 0.970 42 D CA 0.890 54.879 54.000 -0.018 0.000 0.837 42 D CB 0.516 41.333 40.800 0.029 0.000 0.981 42 D HN 0.612 nan 8.370 nan 0.000 0.475 43 R N -1.716 118.650 120.500 -0.224 0.000 2.825 43 R HA 0.167 4.512 4.340 0.008 0.000 0.274 43 R C -1.791 174.308 176.300 -0.336 0.000 1.026 43 R CA -0.594 55.391 56.100 -0.192 0.000 0.867 43 R CB -0.007 30.265 30.300 -0.046 0.000 1.268 43 R HN -0.186 nan 8.270 nan 0.000 0.491 44 F N 2.834 122.774 119.950 -0.017 0.000 2.404 44 F HA 0.440 4.972 4.527 0.009 0.000 0.354 44 F C 0.922 176.726 175.800 0.007 0.000 1.122 44 F CA -0.426 57.567 58.000 -0.013 0.000 1.080 44 F CB 1.590 40.583 39.000 -0.013 0.000 1.131 44 F HN 0.312 nan 8.300 nan 0.000 0.471 45 M N 2.147 121.845 119.600 0.165 0.000 2.245 45 M HA 0.028 4.513 4.480 0.008 0.000 0.344 45 M C 1.022 177.382 176.300 0.100 0.000 1.170 45 M CA 0.416 55.782 55.300 0.110 0.000 1.135 45 M CB 0.802 33.480 32.600 0.131 0.000 1.574 45 M HN 0.735 nan 8.290 nan 0.000 0.452 46 S N 0.253 115.978 115.700 0.042 0.000 2.458 46 S HA 0.004 4.479 4.470 0.008 0.000 0.223 46 S C 0.645 175.257 174.600 0.020 0.000 1.019 46 S CA 0.490 58.708 58.200 0.030 0.000 0.937 46 S CB -0.330 62.874 63.200 0.005 0.000 0.788 46 S HN 0.873 nan 8.310 nan 0.000 0.511 47 T N 0.987 115.543 114.554 0.004 0.000 2.904 47 T HA 0.616 4.971 4.350 0.008 0.000 0.290 47 T C 0.202 174.927 174.700 0.040 0.000 1.018 47 T CA -0.547 61.553 62.100 0.001 0.000 1.075 47 T CB 1.304 70.147 68.868 -0.041 0.000 0.986 47 T HN 0.116 nan 8.240 nan 0.000 0.523 48 A N 3.385 126.231 122.820 0.043 0.000 3.118 48 A HA 0.520 4.845 4.320 0.008 0.000 0.256 48 A C 0.270 177.907 177.584 0.087 0.000 1.667 48 A CA -0.626 51.457 52.037 0.077 0.000 1.338 48 A CB -1.041 17.998 19.000 0.065 0.000 1.127 48 A HN 0.833 nan 8.150 nan 0.000 0.634 49 M N 0.595 120.254 119.600 0.098 0.000 2.644 49 M HA 0.712 5.197 4.480 0.008 0.000 0.304 49 M C -0.899 175.514 176.300 0.188 0.000 1.215 49 M CA -0.695 54.645 55.300 0.067 0.000 0.871 49 M CB 2.274 34.900 32.600 0.044 0.000 1.740 49 M HN 0.500 nan 8.290 nan 0.000 0.464 50 F N -1.030 119.019 119.950 0.164 0.000 2.577 50 F HA 0.668 5.199 4.527 0.008 0.000 0.318 50 F C -1.381 174.261 175.800 -0.263 0.000 1.065 50 F CA -1.453 56.585 58.000 0.063 0.000 0.929 50 F CB 0.455 39.491 39.000 0.060 0.000 1.237 50 F HN 0.366 nan 8.300 nan 0.000 0.468 51 Y N 3.015 123.174 120.300 -0.235 0.000 2.544 51 Y HA 0.199 4.755 4.550 0.010 0.000 0.330 51 Y C -1.333 174.409 175.900 -0.262 0.000 1.136 51 Y CA -1.121 56.507 58.100 -0.787 0.000 1.417 51 Y CB 0.553 38.743 38.460 -0.450 0.000 1.229 51 Y HN 0.439 nan 8.280 nan 0.000 0.532 52 P HA -0.020 nan 4.420 nan 0.000 0.233 52 P C -0.244 177.121 177.300 0.110 0.000 1.167 52 P CA 0.792 63.923 63.100 0.052 0.000 0.770 52 P CB 0.314 31.995 31.700 -0.031 0.000 0.837 53 C N -1.002 118.355 119.300 0.096 0.000 3.285 53 C HA 0.361 4.826 4.460 0.008 0.000 0.320 53 C C 0.040 175.095 174.990 0.109 0.000 1.411 53 C CA -0.934 58.147 59.018 0.105 0.000 1.429 53 C CB 1.408 29.220 27.740 0.120 0.000 1.812 53 C HN 0.101 nan 8.230 nan 0.000 0.454 54 N N 0.760 119.505 118.700 0.074 0.000 2.518 54 N HA 0.194 4.939 4.740 0.008 0.000 0.266 54 N C -1.261 174.308 175.510 0.098 0.000 1.196 54 N CA 0.217 53.300 53.050 0.055 0.000 0.947 54 N CB 0.563 39.060 38.487 0.017 0.000 1.098 54 N HN 0.682 nan 8.380 nan 0.000 0.450 55 Y N 0.299 120.528 120.300 -0.119 0.000 2.364 55 Y HA 0.579 5.134 4.550 0.009 0.000 0.340 55 Y C 0.318 176.179 175.900 -0.064 0.000 0.975 55 Y CA -0.303 57.728 58.100 -0.115 0.000 1.089 55 Y CB 1.182 39.415 38.460 -0.379 0.000 1.192 55 Y HN 0.626 nan 8.280 nan 0.000 0.454 56 G N 3.269 111.785 108.800 -0.474 0.000 2.753 56 G HA2 0.469 4.434 3.960 0.008 0.000 0.303 56 G HA3 0.469 4.434 3.960 0.008 0.000 0.303 56 G C -2.114 172.617 174.900 -0.282 0.000 1.242 56 G CA -0.376 44.546 45.100 -0.297 0.000 0.810 56 G HN 0.773 nan 8.290 nan 0.000 0.515 57 Y N -1.737 118.441 120.300 -0.203 0.000 2.670 57 Y HA 0.789 5.342 4.550 0.004 0.000 0.334 57 Y C -1.074 174.776 175.900 -0.084 0.000 1.185 57 Y CA -1.702 56.306 58.100 -0.152 0.000 1.053 57 Y CB 1.092 39.481 38.460 -0.119 0.000 1.298 57 Y HN 0.503 nan 8.280 nan 0.000 0.459 58 I N 2.926 123.522 120.570 0.044 0.000 2.315 58 I HA 0.232 4.407 4.170 0.008 0.000 0.291 58 I C -0.261 175.958 176.117 0.171 0.000 1.006 58 I CA -0.605 60.704 61.300 0.015 0.000 1.265 58 I CB 1.097 39.133 38.000 0.059 0.000 1.387 58 I HN 0.616 nan 8.210 nan 0.000 0.475 59 N N 4.367 123.101 118.700 0.056 0.000 2.482 59 N HA 0.073 4.818 4.740 0.008 0.000 0.260 59 N C 0.038 175.589 175.510 0.068 0.000 1.236 59 N CA 0.551 53.640 53.050 0.065 0.000 0.938 59 N CB 0.108 38.474 38.487 -0.201 0.000 1.128 59 N HN 0.626 nan 8.380 nan 0.000 0.448 60 H N -2.039 117.133 119.070 0.169 0.000 2.931 60 H HA -0.150 4.408 4.556 0.003 0.000 0.290 60 H C -0.619 174.776 175.328 0.112 0.000 1.264 60 H CA 0.783 56.905 56.048 0.122 0.000 1.140 60 H CB -1.915 27.969 29.762 0.203 0.000 1.343 60 H HN 0.700 nan 8.280 nan 0.000 0.403 61 T N -1.667 113.004 114.554 0.195 0.000 2.864 61 T HA 0.683 5.038 4.350 0.008 0.000 0.299 61 T C -1.064 173.674 174.700 0.062 0.000 1.166 61 T CA -1.084 61.099 62.100 0.139 0.000 1.007 61 T CB 3.023 72.002 68.868 0.186 0.000 1.219 61 T HN 0.167 nan 8.240 nan 0.000 0.506 62 L N 2.037 123.278 121.223 0.031 0.000 2.562 62 L HA 0.680 5.025 4.340 0.008 0.000 0.266 62 L C -0.110 176.762 176.870 0.003 0.000 0.949 62 L CA -0.097 54.745 54.840 0.003 0.000 0.879 62 L CB 1.997 44.044 42.059 -0.020 0.000 1.278 62 L HN 1.172 nan 8.230 nan 0.000 0.404 63 S N 3.966 119.665 115.700 -0.002 0.000 2.719 63 S HA 0.559 5.034 4.470 0.008 0.000 0.285 63 S C 1.123 175.715 174.600 -0.014 0.000 1.137 63 S CA -0.807 57.390 58.200 -0.005 0.000 1.012 63 S CB 0.774 63.970 63.200 -0.007 0.000 1.134 63 S HN 0.645 nan 8.310 nan 0.000 0.544 64 L N 0.806 122.019 121.223 -0.017 0.000 2.217 64 L HA -0.014 4.331 4.340 0.008 0.000 0.211 64 L C 1.637 178.492 176.870 -0.024 0.000 1.107 64 L CA 1.203 56.032 54.840 -0.019 0.000 0.783 64 L CB -0.744 41.305 42.059 -0.018 0.000 0.919 64 L HN 0.792 nan 8.230 nan 0.000 0.442 65 D N 0.116 120.498 120.400 -0.029 0.000 2.332 65 D HA -0.015 4.630 4.640 0.008 0.000 0.244 65 D C 1.426 177.707 176.300 -0.031 0.000 1.136 65 D CA 0.665 54.644 54.000 -0.034 0.000 0.884 65 D CB -0.231 40.544 40.800 -0.043 0.000 0.906 65 D HN 0.252 nan 8.370 nan 0.000 0.520 66 G N 0.091 108.874 108.800 -0.029 0.000 2.166 66 G HA2 -0.295 3.670 3.960 0.008 0.000 0.260 66 G HA3 -0.295 3.670 3.960 0.008 0.000 0.260 66 G C -0.356 174.520 174.900 -0.040 0.000 0.986 66 G CA 0.503 45.583 45.100 -0.032 0.000 0.683 66 G HN 0.523 nan 8.290 nan 0.000 0.527 67 D N -0.063 120.314 120.400 -0.039 0.000 2.374 67 D HA 0.587 5.232 4.640 0.008 0.000 0.239 67 D C -2.409 173.866 176.300 -0.041 0.000 0.991 67 D CA -1.526 52.443 54.000 -0.052 0.000 0.960 67 D CB 1.766 42.543 40.800 -0.039 0.000 1.284 67 D HN 0.018 nan 8.370 nan 0.000 0.512 68 P HA 0.059 nan 4.420 nan 0.000 0.272 68 P C -0.682 176.641 177.300 0.039 0.000 1.223 68 P CA -0.405 62.694 63.100 -0.000 0.000 0.784 68 P CB 0.546 32.228 31.700 -0.030 0.000 0.923 69 V N 3.499 123.452 119.914 0.065 0.000 2.557 69 V HA -0.040 4.085 4.120 0.008 0.000 0.301 69 V C 0.485 176.598 176.094 0.032 0.000 1.026 69 V CA 0.722 63.046 62.300 0.040 0.000 1.137 69 V CB -0.502 31.347 31.823 0.043 0.000 0.917 69 V HN 0.513 nan 8.190 nan 0.000 0.484 70 D N 4.147 124.536 120.400 -0.020 0.000 2.210 70 D HA 0.523 5.167 4.640 0.008 0.000 0.249 70 D C -0.334 175.883 176.300 -0.139 0.000 1.078 70 D CA -0.095 53.829 54.000 -0.127 0.000 0.875 70 D CB 2.203 42.935 40.800 -0.113 0.000 1.175 70 D HN 0.289 nan 8.370 nan 0.000 0.440 71 V N 1.906 121.688 119.914 -0.220 0.000 2.823 71 V HA 0.458 4.583 4.120 0.008 0.000 0.312 71 V C -0.158 175.877 176.094 -0.098 0.000 1.072 71 V CA -0.896 61.336 62.300 -0.112 0.000 0.937 71 V CB 2.164 33.929 31.823 -0.097 0.000 1.013 71 V HN 0.333 nan 8.190 nan 0.000 0.430 72 L N 3.108 124.362 121.223 0.052 0.000 2.341 72 L HA 0.728 5.073 4.340 0.008 0.000 0.278 72 L C -0.891 176.016 176.870 0.063 0.000 1.005 72 L CA -0.570 54.359 54.840 0.148 0.000 0.818 72 L CB 2.072 44.306 42.059 0.290 0.000 1.259 72 L HN 0.422 nan 8.230 nan 0.000 0.418 73 V N 4.056 123.985 119.914 0.025 0.000 2.380 73 V HA 0.405 4.530 4.120 0.008 0.000 0.286 73 V C -2.252 173.802 176.094 -0.066 0.000 1.015 73 V CA -1.462 60.808 62.300 -0.050 0.000 0.834 73 V CB 1.548 33.327 31.823 -0.074 0.000 1.009 73 V HN 0.554 nan 8.190 nan 0.000 0.428 74 P HA 0.426 nan 4.420 nan 0.000 0.279 74 P C -0.444 176.730 177.300 -0.211 0.000 1.239 74 P CA 0.107 63.152 63.100 -0.092 0.000 0.789 74 P CB 1.583 33.264 31.700 -0.032 0.000 0.933 75 T N -0.992 113.539 114.554 -0.039 0.000 2.864 75 T HA 0.487 4.842 4.350 0.008 0.000 0.299 75 T C -1.971 172.774 174.700 0.075 0.000 1.166 75 T CA -1.563 60.553 62.100 0.025 0.000 1.007 75 T CB 1.010 69.889 68.868 0.019 0.000 1.219 75 T HN 0.146 nan 8.240 nan 0.000 0.506 76 P HA 0.118 nan 4.420 nan 0.000 0.225 76 P C -0.680 176.239 177.300 -0.635 0.000 1.156 76 P CA 0.834 63.768 63.100 -0.277 0.000 0.787 76 P CB -0.055 31.448 31.700 -0.328 0.000 0.802 77 Y N -1.342 118.994 120.300 0.059 0.000 2.524 77 Y HA 0.451 5.006 4.550 0.008 0.000 0.347 77 Y C -2.355 173.560 175.900 0.024 0.000 1.005 77 Y CA -3.114 55.005 58.100 0.032 0.000 1.025 77 Y CB 0.528 39.002 38.460 0.024 0.000 1.275 77 Y HN -0.289 nan 8.280 nan 0.000 0.460 78 P HA 0.131 nan 4.420 nan 0.000 0.266 78 P C -0.619 176.731 177.300 0.084 0.000 1.195 78 P CA 0.185 63.342 63.100 0.095 0.000 0.768 78 P CB 0.586 32.328 31.700 0.070 0.000 0.838 79 L N 2.006 123.260 121.223 0.051 0.000 2.431 79 L HA 0.297 4.642 4.340 0.008 0.000 0.260 79 L C 0.903 177.778 176.870 0.008 0.000 1.098 79 L CA -1.005 53.851 54.840 0.028 0.000 0.800 79 L CB 0.487 42.551 42.059 0.009 0.000 1.210 79 L HN 0.263 nan 8.230 nan 0.000 0.465 80 Q N 1.073 120.867 119.800 -0.010 0.000 2.286 80 Q HA 0.274 4.619 4.340 0.008 0.000 0.257 80 Q C -2.255 173.714 176.000 -0.051 0.000 0.941 80 Q CA -1.652 54.133 55.803 -0.031 0.000 0.912 80 Q CB 1.189 29.904 28.738 -0.037 0.000 1.192 80 Q HN 0.204 nan 8.270 nan 0.000 0.410 81 P HA 0.032 nan 4.420 nan 0.000 0.268 81 P C 0.503 177.740 177.300 -0.104 0.000 1.205 81 P CA 0.758 63.793 63.100 -0.108 0.000 0.771 81 P CB 0.576 32.129 31.700 -0.245 0.000 0.858 82 G N 1.356 110.109 108.800 -0.078 0.000 2.176 82 G HA2 -0.233 3.732 3.960 0.008 0.000 0.253 82 G HA3 -0.233 3.732 3.960 0.008 0.000 0.253 82 G C 0.391 175.245 174.900 -0.077 0.000 0.979 82 G CA 0.353 45.413 45.100 -0.067 0.000 0.641 82 G HN 0.754 nan 8.290 nan 0.000 0.530 83 S N -1.015 114.637 115.700 -0.079 0.000 2.693 83 S HA 0.805 5.280 4.470 0.008 0.000 0.276 83 S C -0.084 174.451 174.600 -0.108 0.000 1.192 83 S CA -0.247 57.903 58.200 -0.083 0.000 0.994 83 S CB 2.687 65.850 63.200 -0.062 0.000 1.012 83 S HN 1.038 nan 8.310 nan 0.000 0.550 84 V N 1.311 121.154 119.914 -0.117 0.000 2.604 84 V HA 0.579 4.704 4.120 0.008 0.000 0.305 84 V C -0.472 175.571 176.094 -0.086 0.000 1.043 84 V CA -0.715 61.501 62.300 -0.140 0.000 0.888 84 V CB 1.420 33.105 31.823 -0.230 0.000 0.995 84 V HN 0.930 nan 8.190 nan 0.000 0.429 85 I N 3.841 124.390 120.570 -0.036 0.000 2.545 85 I HA 0.562 4.737 4.170 0.008 0.000 0.292 85 I C -0.015 176.170 176.117 0.112 0.000 1.040 85 I CA -0.798 60.514 61.300 0.020 0.000 1.068 85 I CB 1.622 39.617 38.000 -0.009 0.000 1.251 85 I HN 0.641 nan 8.210 nan 0.000 0.424 86 R N 6.343 126.937 120.500 0.157 0.000 2.340 86 R HA 0.556 4.900 4.340 0.008 0.000 0.300 86 R C -1.364 174.981 176.300 0.075 0.000 1.069 86 R CA -0.093 56.086 56.100 0.132 0.000 0.984 86 R CB 0.606 30.940 30.300 0.056 0.000 1.003 86 R HN 0.748 nan 8.270 nan 0.000 0.459 87 C N 2.317 121.635 119.300 0.031 0.000 3.318 87 C HA 0.633 5.098 4.460 0.008 0.000 0.329 87 C C -1.112 173.890 174.990 0.021 0.000 1.449 87 C CA -1.061 57.973 59.018 0.027 0.000 1.397 87 C CB 2.066 29.786 27.740 -0.032 0.000 1.810 87 C HN 0.939 nan 8.230 nan 0.000 0.449 88 R N 0.762 121.252 120.500 -0.016 0.000 2.574 88 R HA 0.606 4.951 4.340 0.008 0.000 0.288 88 R C -3.286 172.988 176.300 -0.042 0.000 1.004 88 R CA -1.065 55.016 56.100 -0.032 0.000 0.895 88 R CB 1.546 31.814 30.300 -0.054 0.000 1.191 88 R HN 0.468 nan 8.270 nan 0.000 0.444 89 P HA -0.025 nan 4.420 nan 0.000 0.271 89 P C 0.468 177.758 177.300 -0.017 0.000 1.218 89 P CA -0.311 62.777 63.100 -0.020 0.000 0.780 89 P CB 1.516 33.208 31.700 -0.014 0.000 0.901 90 V N -1.330 118.583 119.914 -0.001 0.000 3.400 90 V HA 0.611 4.736 4.120 0.008 0.000 0.281 90 V C 0.285 176.395 176.094 0.027 0.000 1.617 90 V CA 0.600 62.897 62.300 -0.005 0.000 1.044 90 V CB 0.261 32.064 31.823 -0.034 0.000 0.858 90 V HN 0.778 nan 8.190 nan 0.000 0.425 91 G N -0.722 108.123 108.800 0.076 0.000 2.441 91 G HA2 0.567 4.532 3.960 0.008 0.000 0.294 91 G HA3 0.567 4.532 3.960 0.008 0.000 0.294 91 G C -2.072 172.956 174.900 0.213 0.000 1.393 91 G CA 0.058 45.253 45.100 0.159 0.000 0.796 91 G HN 1.109 nan 8.290 nan 0.000 0.494 92 V N 0.070 120.151 119.914 0.278 0.000 2.851 92 V HA 0.742 4.867 4.120 0.008 0.000 0.307 92 V C -1.375 174.731 176.094 0.021 0.000 1.129 92 V CA -0.890 61.489 62.300 0.132 0.000 0.932 92 V CB 1.763 33.610 31.823 0.040 0.000 1.024 92 V HN 0.922 nan 8.190 nan 0.000 0.426 93 L N 6.759 127.798 121.223 -0.306 0.000 2.276 93 L HA 0.606 4.951 4.340 0.008 0.000 0.286 93 L C -0.310 176.302 176.870 -0.430 0.000 1.024 93 L CA -0.678 53.700 54.840 -0.770 0.000 0.826 93 L CB 1.158 42.525 42.059 -1.154 0.000 1.211 93 L HN 0.674 nan 8.230 nan 0.000 0.422 94 K N 7.058 127.269 120.400 -0.315 0.000 2.174 94 K HA 0.544 4.869 4.320 0.008 0.000 0.275 94 K C -0.209 176.267 176.600 -0.206 0.000 1.015 94 K CA -0.245 55.921 56.287 -0.202 0.000 0.933 94 K CB 2.013 34.442 32.500 -0.118 0.000 1.025 94 K HN 0.698 nan 8.250 nan 0.000 0.463 95 M N -1.243 118.253 119.600 -0.173 0.000 3.557 95 M HA 0.519 5.004 4.480 0.008 0.000 0.301 95 M C -1.141 175.084 176.300 -0.125 0.000 1.451 95 M CA -0.896 54.315 55.300 -0.149 0.000 0.816 95 M CB 2.210 34.700 32.600 -0.183 0.000 1.848 95 M HN 0.375 nan 8.290 nan 0.000 0.456 96 T N -1.030 113.440 114.554 -0.139 0.000 3.435 96 T HA 0.469 4.824 4.350 0.008 0.000 0.344 96 T C -1.639 172.805 174.700 -0.427 0.000 1.211 96 T CA -0.858 61.130 62.100 -0.187 0.000 1.104 96 T CB 1.462 70.296 68.868 -0.056 0.000 1.196 96 T HN 0.611 nan 8.240 nan 0.000 0.471 101 E N 0.779 120.932 120.200 -0.078 0.000 2.191 101 E HA 0.469 4.824 4.350 0.008 0.000 0.263 101 E C -1.570 174.977 176.600 -0.088 0.000 0.881 101 E CA -0.432 55.920 56.400 -0.080 0.000 0.757 101 E CB 2.117 31.785 29.700 -0.053 0.000 1.147 101 E HN 0.375 nan 8.360 nan 0.000 0.414 102 D N 1.353 121.684 120.400 -0.115 0.000 2.362 102 D HA 0.634 5.279 4.640 0.008 0.000 0.247 102 D C -1.251 174.963 176.300 -0.143 0.000 1.050 102 D CA -0.411 53.517 54.000 -0.120 0.000 0.839 102 D CB 1.870 42.586 40.800 -0.140 0.000 1.283 102 D HN 0.397 nan 8.370 nan 0.000 0.477 103 A N 2.927 125.671 122.820 -0.127 0.000 2.359 103 A HA 0.534 4.859 4.320 0.008 0.000 0.303 103 A C -0.770 176.730 177.584 -0.140 0.000 1.066 103 A CA -0.816 51.139 52.037 -0.137 0.000 0.730 103 A CB 1.256 20.208 19.000 -0.081 0.000 1.211 103 A HN 0.251 nan 8.150 nan 0.000 0.439 104 K N 3.493 123.772 120.400 -0.201 0.000 2.307 104 K HA 0.488 4.812 4.320 0.008 0.000 0.263 104 K C -0.499 176.059 176.600 -0.071 0.000 0.973 104 K CA -0.280 55.913 56.287 -0.158 0.000 0.846 104 K CB 1.558 33.864 32.500 -0.324 0.000 1.100 104 K HN 0.680 nan 8.250 nan 0.000 0.438 105 L N 1.659 122.874 121.223 -0.014 0.000 2.456 105 L HA 0.449 4.793 4.340 0.008 0.000 0.257 105 L C 0.216 177.141 176.870 0.092 0.000 1.162 105 L CA -1.089 53.775 54.840 0.040 0.000 0.808 105 L CB 0.807 42.877 42.059 0.018 0.000 1.136 105 L HN 0.145 nan 8.230 nan 0.000 0.466 106 V N 0.627 120.621 119.914 0.135 0.000 2.487 106 V HA 0.716 4.841 4.120 0.008 0.000 0.298 106 V C -0.098 176.024 176.094 0.047 0.000 1.028 106 V CA -0.483 61.898 62.300 0.134 0.000 0.860 106 V CB 1.573 33.527 31.823 0.219 0.000 0.991 106 V HN 0.897 nan 8.190 nan 0.000 0.427 107 A N 4.280 127.099 122.820 -0.001 0.000 2.435 107 A HA 0.966 5.291 4.320 0.008 0.000 0.304 107 A C -0.680 176.843 177.584 -0.102 0.000 1.064 107 A CA -0.604 51.407 52.037 -0.042 0.000 0.727 107 A CB 2.121 21.095 19.000 -0.044 0.000 1.284 107 A HN 1.381 nan 8.150 nan 0.000 0.415 108 V N -1.177 118.658 119.914 -0.133 0.000 2.881 108 V HA 0.767 4.892 4.120 0.008 0.000 0.316 108 V C -2.967 172.995 176.094 -0.219 0.000 1.070 108 V CA -2.904 59.234 62.300 -0.269 0.000 0.976 108 V CB 1.300 32.972 31.823 -0.251 0.000 1.038 108 V HN 0.634 nan 8.190 nan 0.000 0.446 109 P HA 0.021 nan 4.420 nan 0.000 0.264 109 P C -0.226 177.088 177.300 0.024 0.000 1.183 109 P CA 0.455 63.490 63.100 -0.108 0.000 0.763 109 P CB -0.005 31.631 31.700 -0.107 0.000 0.807 110 H N 2.385 121.444 119.070 -0.019 0.000 2.871 110 H HA 0.030 4.591 4.556 0.009 0.000 0.355 110 H C 0.918 176.266 175.328 0.033 0.000 1.092 110 H CA 0.792 56.839 56.048 -0.003 0.000 1.420 110 H CB 0.750 30.505 29.762 -0.012 0.000 1.400 110 H HN 0.339 nan 8.280 nan 0.000 0.604 111 S N 3.796 119.325 115.700 -0.284 0.000 2.419 111 S HA -0.132 4.342 4.470 0.008 0.000 0.235 111 S C 1.880 176.549 174.600 0.115 0.000 1.019 111 S CA 1.067 59.222 58.200 -0.076 0.000 0.982 111 S CB 0.066 63.161 63.200 -0.176 0.000 0.789 111 S HN 0.594 nan 8.310 nan 0.000 0.490 112 K N 0.626 121.253 120.400 0.379 0.000 2.288 112 K HA 0.133 4.458 4.320 0.008 0.000 0.201 112 K C 1.571 178.273 176.600 0.171 0.000 1.048 112 K CA 0.557 57.004 56.287 0.266 0.000 0.956 112 K CB -0.050 32.602 32.500 0.253 0.000 0.746 112 K HN 0.355 nan 8.250 nan 0.000 0.461 113 L N -0.884 120.451 121.223 0.186 0.000 2.249 113 L HA 0.072 4.417 4.340 0.008 0.000 0.207 113 L C 0.883 177.825 176.870 0.121 0.000 1.090 113 L CA 0.193 55.109 54.840 0.128 0.000 0.802 113 L CB 0.367 42.499 42.059 0.123 0.000 0.947 113 L HN -0.044 nan 8.230 nan 0.000 0.453 114 S N -1.205 114.575 115.700 0.134 0.000 2.578 114 S HA 0.267 4.742 4.470 0.008 0.000 0.285 114 S C -0.322 174.345 174.600 0.111 0.000 1.126 114 S CA -0.681 57.594 58.200 0.125 0.000 0.878 114 S CB 1.452 64.753 63.200 0.169 0.000 1.091 114 S HN 0.033 nan 8.310 nan 0.000 0.450 115 K N 1.984 122.422 120.400 0.063 0.000 2.426 115 K HA 0.204 4.529 4.320 0.008 0.000 0.193 115 K C 1.572 178.182 176.600 0.016 0.000 1.028 115 K CA 0.501 56.811 56.287 0.039 0.000 1.047 115 K CB 0.033 32.543 32.500 0.017 0.000 0.821 115 K HN 0.695 nan 8.250 nan 0.000 0.513 116 E N -0.067 120.114 120.200 -0.031 0.000 2.267 116 E HA -0.191 4.163 4.350 0.008 0.000 0.197 116 E C 0.332 176.741 176.600 -0.318 0.000 0.998 116 E CA 1.157 57.427 56.400 -0.216 0.000 0.830 116 E CB 0.117 29.595 29.700 -0.370 0.000 0.751 116 E HN 0.467 nan 8.360 nan 0.000 0.491 117 Y N -0.302 120.029 120.300 0.051 0.000 2.531 117 Y HA 0.135 4.690 4.550 0.009 0.000 0.249 117 Y C 1.094 176.972 175.900 -0.038 0.000 1.168 117 Y CA -0.381 57.717 58.100 -0.004 0.000 1.226 117 Y CB 0.583 39.014 38.460 -0.048 0.000 1.177 117 Y HN -0.010 nan 8.280 nan 0.000 0.527 118 D N -0.007 120.465 120.400 0.121 0.000 2.190 118 D HA -0.212 4.433 4.640 0.008 0.000 0.200 118 D C 2.039 178.379 176.300 0.066 0.000 0.992 118 D CA 1.728 55.768 54.000 0.066 0.000 0.854 118 D CB -0.276 40.554 40.800 0.050 0.000 0.936 118 D HN 0.584 nan 8.370 nan 0.000 0.462 119 H N -0.034 119.026 119.070 -0.017 0.000 2.524 119 H HA 0.046 4.607 4.556 0.008 0.000 0.282 119 H C 0.771 176.094 175.328 -0.008 0.000 1.016 119 H CA 0.087 56.123 56.048 -0.020 0.000 1.270 119 H CB -0.459 29.283 29.762 -0.034 0.000 1.394 119 H HN 0.122 nan 8.280 nan 0.000 0.568 120 I N 2.735 123.044 120.570 -0.435 0.000 2.347 120 I HA 0.028 4.203 4.170 0.008 0.000 0.294 120 I C 0.612 176.647 176.117 -0.137 0.000 1.090 120 I CA 0.019 61.123 61.300 -0.326 0.000 1.314 120 I CB 0.843 38.678 38.000 -0.275 0.000 1.423 120 I HN 0.025 nan 8.210 nan 0.000 0.503 121 K N 2.996 123.337 120.400 -0.098 0.000 2.474 121 K HA 0.284 4.609 4.320 0.008 0.000 0.204 121 K C -0.029 176.541 176.600 -0.050 0.000 1.220 121 K CA 0.212 56.463 56.287 -0.060 0.000 0.966 121 K CB 0.769 33.245 32.500 -0.039 0.000 1.049 121 K HN 0.486 nan 8.250 nan 0.000 0.554 122 D N -0.707 119.658 120.400 -0.057 0.000 2.579 122 D HA 0.058 4.703 4.640 0.008 0.000 0.257 122 D C 0.541 176.801 176.300 -0.068 0.000 1.176 122 D CA -0.427 53.547 54.000 -0.044 0.000 0.914 122 D CB 2.597 43.380 40.800 -0.028 0.000 1.431 122 D HN -0.270 nan 8.370 nan 0.000 0.454 123 V N 2.195 122.074 119.914 -0.058 0.000 2.546 123 V HA -0.263 3.862 4.120 0.008 0.000 0.254 123 V C 1.258 177.239 176.094 -0.189 0.000 1.076 123 V CA 2.689 64.918 62.300 -0.118 0.000 1.087 123 V CB -0.601 31.197 31.823 -0.041 0.000 0.674 123 V HN 0.550 nan 8.190 nan 0.000 0.470 124 N N -1.074 117.555 118.700 -0.119 0.000 2.398 124 N HA -0.010 4.735 4.740 0.008 0.000 0.188 124 N C 0.884 176.335 175.510 -0.099 0.000 1.122 124 N CA 0.731 53.711 53.050 -0.116 0.000 0.866 124 N CB -0.156 38.293 38.487 -0.065 0.000 0.970 124 N HN 0.400 nan 8.380 nan 0.000 0.462 125 D N 0.147 120.487 120.400 -0.100 0.000 2.349 125 D HA 0.102 4.747 4.640 0.008 0.000 0.215 125 D C 0.142 176.377 176.300 -0.108 0.000 1.016 125 D CA 0.144 54.092 54.000 -0.086 0.000 0.870 125 D CB 0.320 41.057 40.800 -0.104 0.000 0.917 125 D HN 0.307 nan 8.370 nan 0.000 0.524 126 L N 1.648 122.786 121.223 -0.141 0.000 2.371 126 L HA 0.253 4.597 4.340 0.008 0.000 0.272 126 L C -2.031 174.771 176.870 -0.113 0.000 1.124 126 L CA -1.792 52.966 54.840 -0.137 0.000 0.816 126 L CB 0.570 42.499 42.059 -0.216 0.000 1.129 126 L HN -0.298 nan 8.230 nan 0.000 0.448 127 P HA -0.051 nan 4.420 nan 0.000 0.262 127 P C 0.290 177.549 177.300 -0.068 0.000 1.182 127 P CA 0.109 63.187 63.100 -0.037 0.000 0.761 127 P CB 0.663 32.363 31.700 -0.001 0.000 0.795 128 E N 3.783 123.948 120.200 -0.058 0.000 2.097 128 E HA -0.228 4.127 4.350 0.008 0.000 0.196 128 E C 1.477 178.067 176.600 -0.016 0.000 1.000 128 E CA 1.460 57.827 56.400 -0.055 0.000 0.804 128 E CB -0.791 28.892 29.700 -0.028 0.000 0.740 128 E HN 0.338 nan 8.360 nan 0.000 0.454 129 L N 0.002 121.226 121.223 0.001 0.000 2.083 129 L HA -0.054 4.291 4.340 0.008 0.000 0.209 129 L C 2.185 179.079 176.870 0.040 0.000 1.083 129 L CA 1.591 56.445 54.840 0.023 0.000 0.752 129 L CB -0.769 41.302 42.059 0.020 0.000 0.899 129 L HN 0.395 nan 8.230 nan 0.000 0.433 130 L N -0.258 120.981 121.223 0.028 0.000 2.046 130 L HA -0.198 4.147 4.340 0.008 0.000 0.208 130 L C 2.405 179.325 176.870 0.083 0.000 1.077 130 L CA 1.829 56.699 54.840 0.050 0.000 0.747 130 L CB -0.795 41.282 42.059 0.029 0.000 0.896 130 L HN 0.288 nan 8.230 nan 0.000 0.432 131 K N -0.463 119.941 120.400 0.007 0.000 2.097 131 K HA -0.046 4.279 4.320 0.008 0.000 0.205 131 K C 2.029 178.815 176.600 0.310 0.000 1.050 131 K CA 1.235 57.553 56.287 0.051 0.000 0.938 131 K CB -0.367 31.911 32.500 -0.370 0.000 0.718 131 K HN 0.459 nan 8.250 nan 0.000 0.442 132 A N 1.572 124.508 122.820 0.194 0.000 1.929 132 A HA -0.196 4.129 4.320 0.008 0.000 0.216 132 A C 2.183 179.909 177.584 0.236 0.000 1.176 132 A CA 1.184 53.354 52.037 0.222 0.000 0.628 132 A CB -0.405 18.675 19.000 0.134 0.000 0.816 132 A HN 0.345 nan 8.150 nan 0.000 0.444 133 Q N -0.196 119.709 119.800 0.176 0.000 2.084 133 Q HA -0.147 4.198 4.340 0.008 0.000 0.202 133 Q C 1.913 178.044 176.000 0.219 0.000 0.978 133 Q CA 1.793 57.683 55.803 0.146 0.000 0.844 133 Q CB -0.251 28.536 28.738 0.082 0.000 0.898 133 Q HN 0.704 nan 8.270 nan 0.000 0.426 134 I N 0.613 121.348 120.570 0.276 0.000 2.202 134 I HA -0.252 3.923 4.170 0.008 0.000 0.242 134 I C 2.498 178.854 176.117 0.398 0.000 1.091 134 I CA 0.941 62.449 61.300 0.347 0.000 1.368 134 I CB -0.480 37.827 38.000 0.512 0.000 1.058 134 I HN 0.279 nan 8.210 nan 0.000 0.410 135 A N 0.206 123.262 122.820 0.392 0.000 1.877 135 A HA -0.300 4.025 4.320 0.008 0.000 0.216 135 A C 2.376 180.092 177.584 0.220 0.000 1.186 135 A CA 1.904 54.100 52.037 0.265 0.000 0.620 135 A CB -1.150 18.016 19.000 0.277 0.000 0.822 135 A HN 0.530 nan 8.150 nan 0.000 0.443 136 H N -1.628 117.542 119.070 0.166 0.000 2.387 136 H HA -0.183 4.378 4.556 0.008 0.000 0.299 136 H C 1.937 177.327 175.328 0.103 0.000 1.099 136 H CA 2.107 58.251 56.048 0.160 0.000 1.315 136 H CB -0.377 29.480 29.762 0.158 0.000 1.380 136 H HN 0.490 nan 8.280 nan 0.000 0.513 137 F N 0.665 120.585 119.950 -0.051 0.000 2.075 137 F HA -0.192 4.339 4.527 0.008 0.000 0.297 137 F C 2.060 177.552 175.800 -0.513 0.000 1.113 137 F CA 1.470 59.261 58.000 -0.349 0.000 1.218 137 F CB -0.865 37.787 39.000 -0.580 0.000 0.984 137 F HN 0.015 nan 8.300 nan 0.000 0.472 138 F N 1.137 120.951 119.950 -0.227 0.000 2.171 138 F HA -0.131 4.400 4.527 0.008 0.000 0.300 138 F C 2.414 178.129 175.800 -0.141 0.000 1.090 138 F CA 1.761 59.597 58.000 -0.273 0.000 1.293 138 F CB -0.997 37.919 39.000 -0.140 0.000 1.013 138 F HN 0.052 nan 8.300 nan 0.000 0.486 139 E N -1.091 119.021 120.200 -0.147 0.000 2.085 139 E HA -0.197 4.158 4.350 0.008 0.000 0.194 139 E C 1.638 177.854 176.600 -0.641 0.000 0.994 139 E CA 1.440 57.592 56.400 -0.413 0.000 0.801 139 E CB -0.146 29.149 29.700 -0.674 0.000 0.743 139 E HN 0.491 nan 8.360 nan 0.000 0.453 140 H N -1.564 117.342 119.070 -0.273 0.000 2.705 140 H HA 0.005 4.565 4.556 0.008 0.000 0.269 140 H C 1.500 176.659 175.328 -0.282 0.000 0.998 140 H CA 0.416 56.290 56.048 -0.290 0.000 1.193 140 H CB 0.246 29.769 29.762 -0.399 0.000 1.485 140 H HN 0.346 nan 8.280 nan 0.000 0.521 141 Y N 1.793 121.718 120.300 -0.626 0.000 2.333 141 Y HA 0.011 4.566 4.550 0.008 0.000 0.290 141 Y C 1.210 176.886 175.900 -0.373 0.000 1.144 141 Y CA 0.481 58.160 58.100 -0.702 0.000 1.228 141 Y CB -0.324 37.275 38.460 -1.436 0.000 0.985 141 Y HN -0.144 nan 8.280 nan 0.000 0.542 142 K N 0.531 120.550 120.400 -0.634 0.000 2.493 142 K HA 0.039 4.364 4.320 0.008 0.000 0.207 142 K C 0.407 176.870 176.600 -0.229 0.000 1.033 142 K CA 0.202 56.193 56.287 -0.493 0.000 1.161 142 K CB 0.141 32.267 32.500 -0.623 0.000 0.873 142 K HN 0.191 nan 8.250 nan 0.000 0.491 143 D N 1.126 121.436 120.400 -0.150 0.000 2.221 143 D HA -0.142 4.503 4.640 0.008 0.000 0.204 143 D C 1.313 177.584 176.300 -0.048 0.000 0.982 143 D CA 1.190 55.155 54.000 -0.058 0.000 0.857 143 D CB 0.230 41.027 40.800 -0.004 0.000 0.934 143 D HN 0.254 nan 8.370 nan 0.000 0.475 144 L N -0.293 120.891 121.223 -0.064 0.000 2.640 144 L HA 0.190 4.535 4.340 0.008 0.000 0.230 144 L C 0.783 177.627 176.870 -0.044 0.000 1.123 144 L CA -0.195 54.620 54.840 -0.042 0.000 0.900 144 L CB 0.221 42.261 42.059 -0.031 0.000 1.146 144 L HN -0.215 nan 8.230 nan 0.000 0.484 150 V N 2.174 122.093 119.914 0.009 0.000 2.924 150 V HA 0.483 4.608 4.120 0.008 0.000 0.300 150 V C -1.052 175.053 176.094 0.018 0.000 1.227 150 V CA -0.655 61.575 62.300 -0.116 0.000 0.954 150 V CB 2.099 33.878 31.823 -0.073 0.000 1.055 150 V HN 0.516 nan 8.190 nan 0.000 0.429 151 K N 3.212 123.613 120.400 0.002 0.000 2.471 151 K HA 0.686 5.011 4.320 0.008 0.000 0.252 151 K C -1.277 175.306 176.600 -0.028 0.000 0.938 151 K CA -0.453 55.850 56.287 0.027 0.000 0.796 151 K CB 1.945 34.511 32.500 0.109 0.000 1.161 151 K HN 0.388 nan 8.250 nan 0.000 0.425 152 V N 4.925 124.813 119.914 -0.043 0.000 2.614 152 V HA 0.163 4.287 4.120 0.008 0.000 0.291 152 V C 0.603 176.661 176.094 -0.060 0.000 1.049 152 V CA 0.265 62.517 62.300 -0.080 0.000 1.038 152 V CB 1.263 33.041 31.823 -0.074 0.000 0.980 152 V HN 0.912 nan 8.190 nan 0.000 0.481 153 E N 2.472 122.620 120.200 -0.088 0.000 2.514 153 E HA 0.465 4.820 4.350 0.008 0.000 0.215 153 E C 0.653 177.222 176.600 -0.051 0.000 0.946 153 E CA 0.513 56.883 56.400 -0.049 0.000 1.038 153 E CB 1.223 30.898 29.700 -0.041 0.000 1.069 153 E HN 0.963 nan 8.360 nan 0.000 0.503 154 G N 0.560 109.286 108.800 -0.124 0.000 2.353 154 G HA2 -0.027 3.938 3.960 0.008 0.000 0.424 154 G HA3 -0.027 3.938 3.960 0.008 0.000 0.424 154 G C -1.830 172.966 174.900 -0.173 0.000 1.320 154 G CA -1.125 43.924 45.100 -0.086 0.000 0.995 154 G HN 0.048 nan 8.290 nan 0.000 0.580 155 W N 0.323 121.637 121.300 0.022 0.000 2.436 155 W HA 0.723 5.387 4.660 0.008 0.000 0.347 155 W C 0.645 177.171 176.519 0.011 0.000 1.136 155 W CA -0.250 57.106 57.345 0.018 0.000 1.286 155 W CB 1.429 30.904 29.460 0.024 0.000 1.253 155 W HN 0.678 nan 8.180 nan 0.000 0.617 156 E N 0.672 121.051 120.200 0.299 0.000 2.408 156 E HA 0.155 4.510 4.350 0.008 0.000 0.275 156 E C -0.518 176.175 176.600 0.155 0.000 0.935 156 E CA -1.106 55.394 56.400 0.167 0.000 0.775 156 E CB 1.631 31.387 29.700 0.093 0.000 1.277 156 E HN 0.431 nan 8.360 nan 0.000 0.455 157 N N 0.133 118.888 118.700 0.093 0.000 2.294 157 N HA 0.101 4.846 4.740 0.008 0.000 0.248 157 N C 0.694 176.235 175.510 0.051 0.000 1.300 157 N CA 0.326 53.413 53.050 0.062 0.000 0.925 157 N CB 0.172 38.681 38.487 0.037 0.000 1.188 157 N HN 0.494 nan 8.380 nan 0.000 0.512 158 A N -0.857 121.980 122.820 0.028 0.000 1.972 158 A HA -0.162 4.163 4.320 0.008 0.000 0.219 158 A C 1.918 179.511 177.584 0.015 0.000 1.169 158 A CA 1.168 53.215 52.037 0.017 0.000 0.635 158 A CB -0.695 18.305 19.000 -0.000 0.000 0.810 158 A HN 0.705 nan 8.150 nan 0.000 0.446 159 E N -0.012 120.197 120.200 0.015 0.000 2.051 159 E HA -0.128 4.227 4.350 0.008 0.000 0.192 159 E C 2.395 179.005 176.600 0.016 0.000 0.991 159 E CA 1.276 57.683 56.400 0.012 0.000 0.799 159 E CB -0.549 29.158 29.700 0.012 0.000 0.748 159 E HN 0.549 nan 8.360 nan 0.000 0.449 160 A N 1.332 124.167 122.820 0.024 0.000 1.902 160 A HA -0.110 4.215 4.320 0.008 0.000 0.217 160 A C 2.420 180.018 177.584 0.023 0.000 1.181 160 A CA 2.165 54.217 52.037 0.025 0.000 0.623 160 A CB -0.645 18.375 19.000 0.034 0.000 0.818 160 A HN 0.276 nan 8.150 nan 0.000 0.443 161 A N 0.142 122.980 122.820 0.029 0.000 1.865 161 A HA -0.223 4.102 4.320 0.008 0.000 0.217 161 A C 2.104 179.696 177.584 0.014 0.000 1.191 161 A CA 1.970 54.022 52.037 0.026 0.000 0.623 161 A CB -0.546 18.474 19.000 0.033 0.000 0.826 161 A HN 0.552 nan 8.150 nan 0.000 0.444 162 K N -0.340 120.064 120.400 0.008 0.000 2.147 162 K HA -0.023 4.302 4.320 0.008 0.000 0.205 162 K C 2.220 178.825 176.600 0.007 0.000 1.049 162 K CA 0.962 57.249 56.287 -0.000 0.000 0.936 162 K CB -0.307 32.188 32.500 -0.009 0.000 0.722 162 K HN 0.467 nan 8.250 nan 0.000 0.446 163 A N 1.577 124.404 122.820 0.012 0.000 1.898 163 A HA -0.209 4.116 4.320 0.008 0.000 0.216 163 A C 2.106 179.704 177.584 0.023 0.000 1.181 163 A CA 1.718 53.765 52.037 0.017 0.000 0.620 163 A CB -0.342 18.667 19.000 0.015 0.000 0.819 163 A HN 0.272 nan 8.150 nan 0.000 0.442 164 E N 0.410 120.622 120.200 0.020 0.000 2.110 164 E HA -0.131 4.224 4.350 0.008 0.000 0.193 164 E C 1.644 178.266 176.600 0.036 0.000 0.988 164 E CA 1.458 57.871 56.400 0.022 0.000 0.804 164 E CB -0.416 29.291 29.700 0.012 0.000 0.745 164 E HN 0.641 nan 8.360 nan 0.000 0.458 165 I N -0.519 120.072 120.570 0.034 0.000 2.163 165 I HA -0.239 3.936 4.170 0.008 0.000 0.240 165 I C 2.281 178.453 176.117 0.092 0.000 1.081 165 I CA 0.835 62.165 61.300 0.050 0.000 1.353 165 I CB -0.319 37.688 38.000 0.013 0.000 1.054 165 I HN 0.020 nan 8.210 nan 0.000 0.407 166 V N 1.183 121.135 119.914 0.064 0.000 2.282 166 V HA -0.361 3.764 4.120 0.008 0.000 0.249 166 V C 2.727 178.901 176.094 0.133 0.000 1.057 166 V CA 2.229 64.585 62.300 0.094 0.000 1.032 166 V CB -1.112 30.740 31.823 0.049 0.000 0.645 166 V HN 0.528 nan 8.190 nan 0.000 0.447 167 A N -0.558 122.313 122.820 0.084 0.000 1.902 167 A HA -0.207 4.118 4.320 0.008 0.000 0.217 167 A C 2.442 180.067 177.584 0.068 0.000 1.181 167 A CA 2.327 54.403 52.037 0.065 0.000 0.623 167 A CB -0.653 18.370 19.000 0.038 0.000 0.818 167 A HN 0.533 nan 8.150 nan 0.000 0.443 168 S N -1.431 114.319 115.700 0.083 0.000 2.428 168 S HA -0.027 4.448 4.470 0.008 0.000 0.230 168 S C 1.577 176.235 174.600 0.096 0.000 1.014 168 S CA 1.076 59.319 58.200 0.072 0.000 0.957 168 S CB -0.410 62.835 63.200 0.074 0.000 0.784 168 S HN 0.621 nan 8.310 nan 0.000 0.499 169 F N 2.867 122.829 119.950 0.021 0.000 2.128 169 F HA -0.025 4.506 4.527 0.006 0.000 0.295 169 F C 2.276 178.086 175.800 0.016 0.000 1.100 169 F CA 1.252 59.270 58.000 0.030 0.000 1.260 169 F CB -0.227 38.789 39.000 0.027 0.000 1.009 169 F HN 0.012 nan 8.300 nan 0.000 0.476 170 E N 0.478 120.700 120.200 0.036 0.000 2.085 170 E HA -0.269 4.086 4.350 0.008 0.000 0.194 170 E C 2.332 178.863 176.600 -0.114 0.000 0.994 170 E CA 1.232 57.601 56.400 -0.052 0.000 0.801 170 E CB -0.606 29.120 29.700 0.044 0.000 0.743 170 E HN 0.442 nan 8.360 nan 0.000 0.453 171 R N 0.470 120.930 120.500 -0.066 0.000 2.152 171 R HA -0.056 4.289 4.340 0.008 0.000 0.232 171 R C 2.043 178.283 176.300 -0.100 0.000 1.117 171 R CA 1.082 57.145 56.100 -0.063 0.000 0.981 171 R CB -0.026 30.258 30.300 -0.028 0.000 0.870 171 R HN 0.113 nan 8.270 nan 0.000 0.451 172 A N 0.729 123.453 122.820 -0.159 0.000 1.970 172 A HA 0.003 4.328 4.320 0.008 0.000 0.216 172 A C 0.914 178.366 177.584 -0.221 0.000 1.170 172 A CA 0.519 52.453 52.037 -0.172 0.000 0.645 172 A CB -0.047 18.846 19.000 -0.179 0.000 0.816 172 A HN 0.216 nan 8.150 nan 0.000 0.447 173 K N 0.000 120.214 120.400 -0.309 0.000 2.780 173 K HA 0.000 4.325 4.320 0.008 0.000 0.191 173 K CA 0.000 56.130 56.287 -0.262 0.000 0.838 173 K CB 0.000 32.328 32.500 -0.287 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543