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 3ksf_1_E DATA FIRST_RESID 3 DATA SEQUENCE TINPTNYTLL KKQAASLIED EHHMIAILSN MSALLNDNLD QINWVGFYLL DATA SEQUENCE EQNELILGPF QGHPACVHIP IGKGVCGTAV SERRTQVVAD VHQFKGHIAC DATA SEQUENCE DANSKSEIVV PIFKDDKIIG VLDIDAPITD RFDDNDKEHL EAIVKIIEKQ DATA SEQUENCE LA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.687 174.700 -0.022 0.000 1.109 3 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 3 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 4 I N 2.231 122.784 120.570 -0.029 0.000 2.707 4 I HA 0.428 4.598 4.170 0.001 0.000 0.309 4 I C 0.787 176.883 176.117 -0.034 0.000 1.001 4 I CA -1.011 60.265 61.300 -0.041 0.000 1.129 4 I CB 1.365 39.325 38.000 -0.067 0.000 1.308 4 I HN 0.679 nan 8.210 nan 0.000 0.466 5 N N 5.004 123.681 118.700 -0.038 0.000 2.374 5 N HA 0.024 4.764 4.740 0.001 0.000 0.269 5 N C -2.407 173.076 175.510 -0.046 0.000 1.310 5 N CA -0.628 52.399 53.050 -0.038 0.000 0.877 5 N CB 0.190 38.653 38.487 -0.041 0.000 1.096 5 N HN 0.225 nan 8.380 nan 0.000 0.484 6 P HA 0.014 nan 4.420 nan 0.000 0.261 6 P C -0.693 176.553 177.300 -0.089 0.000 1.183 6 P CA 0.339 63.414 63.100 -0.041 0.000 0.761 6 P CB 0.370 32.055 31.700 -0.025 0.000 0.785 7 T N 2.964 117.433 114.554 -0.142 0.000 2.806 7 T HA 0.165 4.516 4.350 0.001 0.000 0.290 7 T C 0.397 174.912 174.700 -0.308 0.000 0.966 7 T CA -0.399 61.513 62.100 -0.313 0.000 1.060 7 T CB 0.086 68.573 68.868 -0.634 0.000 0.927 7 T HN 0.330 nan 8.240 nan 0.000 0.485 8 N N 2.357 120.900 118.700 -0.263 0.000 2.918 8 N HA 0.138 4.878 4.740 0.001 0.000 0.247 8 N C 0.265 175.669 175.510 -0.177 0.000 1.117 8 N CA -0.332 52.622 53.050 -0.161 0.000 1.005 8 N CB 0.133 38.561 38.487 -0.098 0.000 1.297 8 N HN 0.539 nan 8.380 nan 0.000 0.513 9 Y N 1.092 121.302 120.300 -0.149 0.000 2.293 9 Y HA -0.146 4.405 4.550 0.001 0.000 0.291 9 Y C 2.412 178.207 175.900 -0.174 0.000 1.137 9 Y CA 1.056 59.034 58.100 -0.203 0.000 1.202 9 Y CB -0.126 38.045 38.460 -0.481 0.000 0.990 9 Y HN 0.459 nan 8.280 nan 0.000 0.537 10 T N 0.184 114.725 114.554 -0.021 0.000 2.746 10 T HA -0.177 4.173 4.350 0.001 0.000 0.267 10 T C 1.948 176.654 174.700 0.010 0.000 1.039 10 T CA 1.368 63.464 62.100 -0.007 0.000 1.142 10 T CB -0.557 68.304 68.868 -0.012 0.000 0.866 10 T HN 0.176 nan 8.240 nan 0.000 0.444 11 L N 1.009 122.228 121.223 -0.006 0.000 2.027 11 L HA 0.131 4.471 4.340 0.001 0.000 0.206 11 L C 2.140 179.013 176.870 0.006 0.000 1.074 11 L CA 1.378 56.215 54.840 -0.006 0.000 0.745 11 L CB -0.899 41.146 42.059 -0.024 0.000 0.898 11 L HN 0.145 nan 8.230 nan 0.000 0.433 12 L N -0.211 121.016 121.223 0.006 0.000 2.042 12 L HA -0.231 4.110 4.340 0.001 0.000 0.210 12 L C 2.439 179.350 176.870 0.068 0.000 1.076 12 L CA 1.869 56.727 54.840 0.031 0.000 0.749 12 L CB -0.739 41.341 42.059 0.034 0.000 0.893 12 L HN 0.277 nan 8.230 nan 0.000 0.432 13 K N -0.657 119.796 120.400 0.088 0.000 2.097 13 K HA -0.214 4.106 4.320 0.001 0.000 0.205 13 K C 2.188 178.819 176.600 0.052 0.000 1.050 13 K CA 1.522 57.859 56.287 0.084 0.000 0.938 13 K CB -0.170 32.385 32.500 0.092 0.000 0.718 13 K HN 0.308 nan 8.250 nan 0.000 0.442 14 K N 1.470 121.893 120.400 0.038 0.000 2.057 14 K HA -0.178 4.142 4.320 0.001 0.000 0.206 14 K C 2.054 178.666 176.600 0.020 0.000 1.050 14 K CA 1.390 57.692 56.287 0.025 0.000 0.935 14 K CB 0.128 32.638 32.500 0.017 0.000 0.715 14 K HN 0.147 nan 8.250 nan 0.000 0.439 15 Q N -0.198 119.614 119.800 0.019 0.000 2.119 15 Q HA -0.117 4.224 4.340 0.001 0.000 0.201 15 Q C 2.131 178.143 176.000 0.019 0.000 0.972 15 Q CA 1.326 57.137 55.803 0.014 0.000 0.847 15 Q CB -0.120 28.623 28.738 0.009 0.000 0.903 15 Q HN 0.396 nan 8.270 nan 0.000 0.433 16 A N 1.394 124.233 122.820 0.032 0.000 1.877 16 A HA -0.154 4.167 4.320 0.001 0.000 0.216 16 A C 2.350 179.947 177.584 0.021 0.000 1.186 16 A CA 1.684 53.743 52.037 0.036 0.000 0.620 16 A CB -0.902 18.134 19.000 0.059 0.000 0.822 16 A HN 0.397 nan 8.150 nan 0.000 0.443 17 A N -0.509 122.324 122.820 0.021 0.000 1.883 17 A HA -0.108 4.213 4.320 0.001 0.000 0.217 17 A C 2.462 180.048 177.584 0.003 0.000 1.186 17 A CA 2.247 54.290 52.037 0.010 0.000 0.624 17 A CB -0.957 18.052 19.000 0.014 0.000 0.822 17 A HN 0.473 nan 8.150 nan 0.000 0.444 18 S N -0.534 115.170 115.700 0.006 0.000 2.356 18 S HA -0.145 4.325 4.470 0.001 0.000 0.223 18 S C 1.871 176.471 174.600 -0.001 0.000 1.032 18 S CA 1.413 59.614 58.200 0.003 0.000 1.005 18 S CB -0.489 62.713 63.200 0.004 0.000 0.867 18 S HN 0.501 nan 8.310 nan 0.000 0.449 19 L N 2.377 123.601 121.223 0.001 0.000 2.042 19 L HA -0.002 4.339 4.340 0.001 0.000 0.210 19 L C 1.704 178.569 176.870 -0.009 0.000 1.076 19 L CA 1.730 56.569 54.840 -0.002 0.000 0.749 19 L CB -0.504 41.556 42.059 0.003 0.000 0.893 19 L HN 0.539 nan 8.230 nan 0.000 0.432 20 I N -3.204 117.356 120.570 -0.016 0.000 3.928 20 I HA 0.193 4.363 4.170 0.001 0.000 0.335 20 I C 0.695 176.781 176.117 -0.051 0.000 1.325 20 I CA -0.372 60.906 61.300 -0.035 0.000 1.107 20 I CB -0.561 37.409 38.000 -0.049 0.000 1.014 20 I HN 0.171 nan 8.210 nan 0.000 0.400 21 E N 2.785 122.967 120.200 -0.030 0.000 2.529 21 E HA -0.150 4.201 4.350 0.001 0.000 0.259 21 E C -0.145 176.448 176.600 -0.012 0.000 0.966 21 E CA 0.629 57.014 56.400 -0.024 0.000 0.937 21 E CB 0.245 29.942 29.700 -0.005 0.000 0.923 21 E HN 0.424 nan 8.360 nan 0.000 0.468 22 D N 1.841 122.238 120.400 -0.005 0.000 3.046 22 D HA -0.161 4.480 4.640 0.001 0.000 0.210 22 D C -0.722 175.646 176.300 0.113 0.000 1.124 22 D CA 1.122 55.170 54.000 0.080 0.000 0.986 22 D CB -0.594 40.247 40.800 0.068 0.000 1.118 22 D HN 0.465 nan 8.370 nan 0.000 0.416 23 E N -0.694 119.493 120.200 -0.022 0.000 2.214 23 E HA 0.465 4.815 4.350 0.001 0.000 0.274 23 E C 0.630 177.142 176.600 -0.147 0.000 0.977 23 E CA -0.273 56.140 56.400 0.022 0.000 0.827 23 E CB 1.173 30.868 29.700 -0.008 0.000 1.130 23 E HN 0.293 nan 8.360 nan 0.000 0.394 24 H N -1.040 118.051 119.070 0.035 0.000 3.622 24 H HA 0.078 4.634 4.556 0.001 0.000 0.259 24 H C -0.286 175.060 175.328 0.030 0.000 1.145 24 H CA -0.209 55.853 56.048 0.023 0.000 1.178 24 H CB 0.152 29.925 29.762 0.018 0.000 1.542 24 H HN 0.447 nan 8.280 nan 0.000 0.586 25 H N 1.645 120.753 119.070 0.063 0.000 3.145 25 H HA -0.003 4.554 4.556 0.001 0.000 0.263 25 H C 1.644 176.955 175.328 -0.028 0.000 1.057 25 H CA 0.057 56.114 56.048 0.016 0.000 1.477 25 H CB 0.387 30.152 29.762 0.004 0.000 1.529 25 H HN 0.262 nan 8.280 nan 0.000 0.508 26 M N 4.644 124.075 119.600 -0.282 0.000 2.082 26 M HA -0.201 4.280 4.480 0.001 0.000 0.258 26 M C 0.990 177.163 176.300 -0.211 0.000 1.069 26 M CA 1.762 56.924 55.300 -0.230 0.000 1.102 26 M CB 0.021 32.490 32.600 -0.217 0.000 1.336 26 M HN 0.669 nan 8.290 nan 0.000 0.404 27 I N 0.690 121.099 120.570 -0.268 0.000 2.286 27 I HA -0.201 3.969 4.170 0.001 0.000 0.248 27 I C 2.704 178.867 176.117 0.077 0.000 1.115 27 I CA 1.552 62.812 61.300 -0.066 0.000 1.392 27 I CB -1.888 36.116 38.000 0.007 0.000 1.065 27 I HN 0.408 nan 8.210 nan 0.000 0.418 28 A N 0.967 123.981 122.820 0.323 0.000 1.898 28 A HA -0.142 4.178 4.320 0.001 0.000 0.216 28 A C 2.378 179.981 177.584 0.033 0.000 1.181 28 A CA 1.161 53.289 52.037 0.151 0.000 0.620 28 A CB -0.651 18.423 19.000 0.123 0.000 0.819 28 A HN 0.340 nan 8.150 nan 0.000 0.442 29 I N -0.149 120.423 120.570 0.003 0.000 2.142 29 I HA -0.277 3.893 4.170 0.001 0.000 0.240 29 I C 2.344 178.384 176.117 -0.127 0.000 1.078 29 I CA 1.295 62.555 61.300 -0.067 0.000 1.343 29 I CB -0.347 37.590 38.000 -0.104 0.000 1.046 29 I HN 0.295 nan 8.210 nan 0.000 0.405 30 L N -0.317 120.766 121.223 -0.234 0.000 2.083 30 L HA -0.176 4.165 4.340 0.001 0.000 0.209 30 L C 2.659 179.499 176.870 -0.049 0.000 1.083 30 L CA 1.005 55.601 54.840 -0.407 0.000 0.752 30 L CB -0.645 41.042 42.059 -0.621 0.000 0.899 30 L HN 0.201 nan 8.230 nan 0.000 0.433 31 S N 0.430 116.112 115.700 -0.030 0.000 2.343 31 S HA -0.161 4.309 4.470 0.001 0.000 0.219 31 S C 1.689 176.291 174.600 0.003 0.000 1.033 31 S CA 1.795 59.990 58.200 -0.007 0.000 1.014 31 S CB -0.387 62.796 63.200 -0.028 0.000 0.915 31 S HN 0.452 nan 8.310 nan 0.000 0.435 32 N N 1.180 119.877 118.700 -0.004 0.000 2.166 32 N HA 0.020 4.760 4.740 0.001 0.000 0.186 32 N C 1.612 177.141 175.510 0.031 0.000 1.019 32 N CA 1.033 54.083 53.050 -0.000 0.000 0.856 32 N CB -0.251 38.231 38.487 -0.007 0.000 0.993 32 N HN 0.205 nan 8.380 nan 0.000 0.426 33 M N 0.384 120.024 119.600 0.068 0.000 2.229 33 M HA -0.022 4.459 4.480 0.001 0.000 0.264 33 M C 2.043 178.454 176.300 0.186 0.000 1.063 33 M CA 1.105 56.489 55.300 0.139 0.000 1.114 33 M CB -1.218 31.493 32.600 0.186 0.000 1.387 33 M HN 0.281 nan 8.290 nan 0.000 0.420 34 S N 0.393 116.225 115.700 0.219 0.000 2.383 34 S HA -0.042 4.429 4.470 0.001 0.000 0.227 34 S C 2.105 176.693 174.600 -0.019 0.000 1.026 34 S CA 1.142 59.389 58.200 0.079 0.000 0.981 34 S CB -0.591 62.628 63.200 0.033 0.000 0.818 34 S HN 0.414 nan 8.310 nan 0.000 0.472 35 A N 1.856 124.666 122.820 -0.017 0.000 1.873 35 A HA 0.155 4.476 4.320 0.001 0.000 0.215 35 A C 2.237 179.808 177.584 -0.022 0.000 1.186 35 A CA 1.417 53.429 52.037 -0.042 0.000 0.616 35 A CB -0.948 18.025 19.000 -0.045 0.000 0.823 35 A HN 0.507 nan 8.150 nan 0.000 0.442 36 L N -0.136 121.089 121.223 0.003 0.000 2.046 36 L HA -0.120 4.221 4.340 0.001 0.000 0.208 36 L C 2.289 179.166 176.870 0.011 0.000 1.077 36 L CA 1.638 56.483 54.840 0.009 0.000 0.747 36 L CB -0.391 41.683 42.059 0.026 0.000 0.896 36 L HN 0.412 nan 8.230 nan 0.000 0.432 37 L N -0.718 120.520 121.223 0.025 0.000 2.056 37 L HA -0.201 4.139 4.340 0.001 0.000 0.207 37 L C 2.341 179.214 176.870 0.005 0.000 1.078 37 L CA 1.507 56.364 54.840 0.029 0.000 0.749 37 L CB -0.740 41.340 42.059 0.035 0.000 0.901 37 L HN 0.395 nan 8.230 nan 0.000 0.433 38 N N 0.220 118.907 118.700 -0.021 0.000 2.166 38 N HA -0.203 4.537 4.740 0.001 0.000 0.186 38 N C 1.359 176.853 175.510 -0.027 0.000 1.019 38 N CA 1.430 54.461 53.050 -0.033 0.000 0.856 38 N CB -0.020 38.425 38.487 -0.069 0.000 0.993 38 N HN 0.191 nan 8.380 nan 0.000 0.426 39 D N -0.744 119.639 120.400 -0.028 0.000 2.348 39 D HA 0.011 4.652 4.640 0.001 0.000 0.216 39 D C 0.437 176.718 176.300 -0.032 0.000 0.970 39 D CA 0.637 54.620 54.000 -0.029 0.000 0.889 39 D CB -0.094 40.689 40.800 -0.028 0.000 0.912 39 D HN 0.373 nan 8.370 nan 0.000 0.524 40 N N -0.240 118.440 118.700 -0.032 0.000 2.170 40 N HA 0.130 4.870 4.740 0.001 0.000 0.222 40 N C -0.335 175.130 175.510 -0.076 0.000 1.218 40 N CA 0.001 53.018 53.050 -0.055 0.000 0.889 40 N CB 1.792 40.244 38.487 -0.059 0.000 1.083 40 N HN 0.121 nan 8.380 nan 0.000 0.520 41 L N 1.021 122.221 121.223 -0.039 0.000 2.349 41 L HA 0.385 4.725 4.340 0.001 0.000 0.278 41 L C -0.469 176.392 176.870 -0.016 0.000 0.996 41 L CA -0.749 54.077 54.840 -0.024 0.000 0.825 41 L CB 2.119 44.211 42.059 0.055 0.000 1.243 41 L HN -0.171 nan 8.230 nan 0.000 0.412 42 D N 1.977 122.356 120.400 -0.035 0.000 2.340 42 D HA 0.209 4.850 4.640 0.001 0.000 0.251 42 D C -0.009 176.271 176.300 -0.034 0.000 1.080 42 D CA 0.252 54.233 54.000 -0.031 0.000 0.971 42 D CB 0.844 41.620 40.800 -0.040 0.000 1.137 42 D HN 0.348 nan 8.370 nan 0.000 0.475 43 Q N -0.295 119.489 119.800 -0.026 0.000 2.468 43 Q HA -0.176 4.164 4.340 0.001 0.000 0.289 43 Q C -0.594 175.391 176.000 -0.025 0.000 1.299 43 Q CA 0.775 56.558 55.803 -0.033 0.000 0.838 43 Q CB -2.169 26.528 28.738 -0.068 0.000 1.195 43 Q HN 0.587 nan 8.270 nan 0.000 0.456 44 I N -4.145 116.442 120.570 0.028 0.000 2.797 44 I HA 0.564 4.735 4.170 0.001 0.000 0.307 44 I C 1.003 177.188 176.117 0.112 0.000 1.033 44 I CA -0.846 60.511 61.300 0.094 0.000 1.071 44 I CB 1.886 39.977 38.000 0.151 0.000 1.255 44 I HN -0.101 nan 8.210 nan 0.000 0.445 45 N N 2.239 121.043 118.700 0.172 0.000 2.463 45 N HA 0.156 4.896 4.740 0.001 0.000 0.183 45 N C -0.833 174.855 175.510 0.296 0.000 1.064 45 N CA 0.011 53.180 53.050 0.199 0.000 0.879 45 N CB 0.504 39.105 38.487 0.189 0.000 1.148 45 N HN 0.776 nan 8.380 nan 0.000 0.451 46 W N 0.092 121.431 121.300 0.065 0.000 3.573 46 W HA 0.533 5.193 4.660 0.000 0.000 0.306 46 W C -2.002 174.539 176.519 0.036 0.000 1.227 46 W CA -0.852 56.522 57.345 0.049 0.000 1.212 46 W CB 1.080 30.551 29.460 0.018 0.000 1.331 46 W HN -0.205 nan 8.180 nan 0.000 0.524 47 V N 6.827 126.614 119.914 -0.211 0.000 2.612 47 V HA 0.965 5.085 4.120 0.001 0.000 0.301 47 V C -0.456 175.263 176.094 -0.626 0.000 1.059 47 V CA 0.502 62.674 62.300 -0.213 0.000 0.886 47 V CB 0.967 32.717 31.823 -0.121 0.000 1.007 47 V HN 1.004 nan 8.190 nan 0.000 0.426 48 G N 4.996 113.462 108.800 -0.556 0.000 2.561 48 G HA2 0.672 4.632 3.960 0.001 0.000 0.310 48 G HA3 0.672 4.632 3.960 0.001 0.000 0.310 48 G C -2.005 172.614 174.900 -0.468 0.000 1.292 48 G CA -0.585 44.173 45.100 -0.570 0.000 0.811 48 G HN 0.585 nan 8.290 nan 0.000 0.482 49 F N -0.826 119.177 119.950 0.088 0.000 2.563 49 F HA 0.736 5.264 4.527 0.001 0.000 0.316 49 F C -0.908 174.911 175.800 0.031 0.000 1.076 49 F CA -0.697 57.376 58.000 0.121 0.000 0.921 49 F CB 2.440 41.473 39.000 0.055 0.000 1.209 49 F HN 0.351 nan 8.300 nan 0.000 0.462 50 Y N 1.717 122.191 120.300 0.289 0.000 2.485 50 Y HA 0.698 5.248 4.550 0.001 0.000 0.345 50 Y C -0.943 175.031 175.900 0.122 0.000 0.998 50 Y CA -0.997 57.202 58.100 0.164 0.000 1.059 50 Y CB 1.773 40.281 38.460 0.081 0.000 1.234 50 Y HN 0.271 nan 8.280 nan 0.000 0.461 51 L N 3.041 124.388 121.223 0.208 0.000 2.334 51 L HA 0.439 4.779 4.340 0.001 0.000 0.276 51 L C -0.927 175.994 176.870 0.086 0.000 1.014 51 L CA -0.712 54.194 54.840 0.109 0.000 0.815 51 L CB 1.391 43.481 42.059 0.051 0.000 1.268 51 L HN 0.460 nan 8.230 nan 0.000 0.428 52 L N 3.178 124.426 121.223 0.043 0.000 2.325 52 L HA 0.384 4.724 4.340 0.001 0.000 0.284 52 L C -0.417 176.466 176.870 0.022 0.000 1.089 52 L CA 0.740 55.594 54.840 0.023 0.000 0.836 52 L CB -0.278 41.774 42.059 -0.012 0.000 1.184 52 L HN 0.617 nan 8.230 nan 0.000 0.444 53 E N 3.347 123.567 120.200 0.034 0.000 2.356 53 E HA 0.302 4.652 4.350 0.001 0.000 0.275 53 E C -0.843 175.783 176.600 0.043 0.000 0.904 53 E CA -0.790 55.630 56.400 0.033 0.000 0.757 53 E CB 1.508 31.229 29.700 0.036 0.000 1.232 53 E HN 0.360 nan 8.360 nan 0.000 0.442 54 Q N 1.765 121.587 119.800 0.036 0.000 2.435 54 Q HA -0.332 4.008 4.340 0.001 0.000 0.286 54 Q C -0.285 175.737 176.000 0.037 0.000 1.229 54 Q CA 1.431 57.257 55.803 0.038 0.000 0.884 54 Q CB -2.284 26.486 28.738 0.053 0.000 1.245 54 Q HN 0.995 nan 8.270 nan 0.000 0.488 55 N N -0.572 118.144 118.700 0.027 0.000 2.776 55 N HA -0.247 4.494 4.740 0.001 0.000 0.250 55 N C -0.230 175.296 175.510 0.026 0.000 1.112 55 N CA 1.152 54.214 53.050 0.021 0.000 0.733 55 N CB -0.033 38.464 38.487 0.017 0.000 1.097 55 N HN 0.800 nan 8.380 nan 0.000 0.558 56 E N -0.562 119.660 120.200 0.037 0.000 2.447 56 E HA 0.418 4.769 4.350 0.001 0.000 0.279 56 E C -1.241 175.388 176.600 0.050 0.000 1.053 56 E CA -0.976 55.450 56.400 0.044 0.000 0.840 56 E CB 0.809 30.556 29.700 0.079 0.000 1.409 56 E HN 0.105 nan 8.360 nan 0.000 0.461 57 L N 1.655 122.904 121.223 0.045 0.000 2.275 57 L HA 0.433 4.773 4.340 0.001 0.000 0.288 57 L C -0.553 176.405 176.870 0.145 0.000 1.046 57 L CA -0.973 53.911 54.840 0.073 0.000 0.805 57 L CB 0.951 42.996 42.059 -0.023 0.000 1.193 57 L HN 0.439 nan 8.230 nan 0.000 0.426 58 I N 4.337 125.011 120.570 0.173 0.000 2.433 58 I HA 0.213 4.383 4.170 0.001 0.000 0.292 58 I C 0.069 176.268 176.117 0.138 0.000 1.001 58 I CA -0.951 60.405 61.300 0.093 0.000 1.119 58 I CB 1.769 39.766 38.000 -0.006 0.000 1.289 58 I HN 0.393 nan 8.210 nan 0.000 0.438 59 L N 5.917 127.157 121.223 0.028 0.000 2.615 59 L HA 0.331 4.672 4.340 0.001 0.000 0.284 59 L C 0.517 177.324 176.870 -0.105 0.000 1.237 59 L CA 0.967 55.639 54.840 -0.280 0.000 0.905 59 L CB 0.089 42.042 42.059 -0.177 0.000 1.149 59 L HN 0.803 nan 8.230 nan 0.000 0.499 60 G N 4.008 112.750 108.800 -0.097 0.000 3.211 60 G HA2 0.617 4.577 3.960 0.001 0.000 0.262 60 G HA3 0.617 4.577 3.960 0.001 0.000 0.262 60 G C -2.935 172.068 174.900 0.172 0.000 1.352 60 G CA -1.244 43.893 45.100 0.062 0.000 1.004 60 G HN 0.521 nan 8.290 nan 0.000 0.559 61 P HA 0.334 nan 4.420 nan 0.000 0.265 61 P C -0.913 176.463 177.300 0.127 0.000 1.187 61 P CA 0.482 63.624 63.100 0.070 0.000 0.766 61 P CB 0.192 31.923 31.700 0.052 0.000 0.820 62 F N -0.734 119.092 119.950 -0.206 0.000 2.773 62 F HA 0.537 5.064 4.527 0.000 0.000 0.314 62 F C -1.725 173.787 175.800 -0.479 0.000 1.160 62 F CA -1.135 56.555 58.000 -0.516 0.000 0.920 62 F CB 1.069 39.482 39.000 -0.978 0.000 1.323 62 F HN 0.010 nan 8.300 nan 0.000 0.457 63 Q N 1.662 121.210 119.800 -0.419 0.000 2.327 63 Q HA 0.710 5.050 4.340 0.001 0.000 0.270 63 Q C 0.002 175.826 176.000 -0.294 0.000 1.022 63 Q CA -0.117 55.481 55.803 -0.341 0.000 0.773 63 Q CB 1.409 30.000 28.738 -0.244 0.000 1.251 63 Q HN 1.296 nan 8.270 nan 0.000 0.457 64 G N 1.604 110.321 108.800 -0.139 0.000 2.332 64 G HA2 0.012 3.973 3.960 0.001 0.000 0.265 64 G HA3 0.012 3.973 3.960 0.001 0.000 0.265 64 G C -1.402 173.569 174.900 0.119 0.000 1.329 64 G CA -0.930 44.128 45.100 -0.070 0.000 0.949 64 G HN 0.605 nan 8.290 nan 0.000 0.476 65 H N 1.001 120.338 119.070 0.445 0.000 2.508 65 H HA 0.524 5.081 4.556 0.001 0.000 0.358 65 H C -2.002 173.597 175.328 0.451 0.000 1.212 65 H CA -0.977 55.293 56.048 0.369 0.000 1.356 65 H CB 0.864 30.762 29.762 0.228 0.000 1.525 65 H HN 0.304 nan 8.280 nan 0.000 0.578 66 P HA 0.069 nan 4.420 nan 0.000 0.265 66 P C -1.150 176.219 177.300 0.115 0.000 1.187 66 P CA 0.382 63.679 63.100 0.329 0.000 0.766 66 P CB 0.599 32.442 31.700 0.239 0.000 0.820 67 A N 2.367 125.160 122.820 -0.045 0.000 2.435 67 A HA 0.534 4.855 4.320 0.001 0.000 0.296 67 A C -0.461 177.075 177.584 -0.081 0.000 1.147 67 A CA -0.566 51.359 52.037 -0.187 0.000 0.775 67 A CB 0.685 19.395 19.000 -0.483 0.000 1.340 67 A HN 0.571 nan 8.150 nan 0.000 0.427 68 C N 0.386 119.642 119.300 -0.073 0.000 2.634 68 C HA 0.265 4.725 4.460 0.001 0.000 0.417 68 C C 2.019 177.053 174.990 0.074 0.000 1.334 68 C CA -0.200 58.824 59.018 0.009 0.000 1.829 68 C CB -0.155 27.579 27.740 -0.010 0.000 2.665 68 C HN 0.564 nan 8.230 nan 0.000 0.614 69 V N 1.549 121.512 119.914 0.081 0.000 2.500 69 V HA -0.027 4.094 4.120 0.001 0.000 0.243 69 V C 0.470 176.503 176.094 -0.101 0.000 1.039 69 V CA 1.509 63.798 62.300 -0.018 0.000 1.053 69 V CB -0.581 31.179 31.823 -0.105 0.000 0.695 69 V HN 0.840 nan 8.190 nan 0.000 0.463 70 H N -0.750 118.379 119.070 0.097 0.000 2.457 70 H HA 0.685 5.242 4.556 0.001 0.000 0.335 70 H C -0.612 174.724 175.328 0.014 0.000 1.115 70 H CA -0.502 55.589 56.048 0.071 0.000 1.219 70 H CB 1.232 31.019 29.762 0.041 0.000 1.471 70 H HN 0.112 nan 8.280 nan 0.000 0.491 71 I N 4.541 125.156 120.570 0.075 0.000 2.468 71 I HA 0.261 4.431 4.170 0.001 0.000 0.284 71 I C -2.561 173.543 176.117 -0.020 0.000 1.038 71 I CA -2.141 59.130 61.300 -0.048 0.000 1.083 71 I CB 2.163 40.011 38.000 -0.254 0.000 1.223 71 I HN 0.353 nan 8.210 nan 0.000 0.443 72 P HA 0.134 nan 4.420 nan 0.000 0.272 72 P C -0.239 177.050 177.300 -0.017 0.000 1.223 72 P CA -0.342 62.758 63.100 -0.000 0.000 0.784 72 P CB 0.456 32.157 31.700 0.002 0.000 0.923 73 I N 1.664 122.228 120.570 -0.010 0.000 2.775 73 I HA -0.003 4.168 4.170 0.001 0.000 0.290 73 I C 1.827 177.939 176.117 -0.010 0.000 1.203 73 I CA 1.276 62.567 61.300 -0.015 0.000 1.433 73 I CB -1.273 36.722 38.000 -0.008 0.000 1.354 73 I HN 0.808 nan 8.210 nan 0.000 0.579 74 G N 4.943 113.738 108.800 -0.008 0.000 2.184 74 G HA2 -0.298 3.662 3.960 0.001 0.000 0.264 74 G HA3 -0.298 3.662 3.960 0.001 0.000 0.264 74 G C 0.370 175.281 174.900 0.018 0.000 0.975 74 G CA 0.452 45.556 45.100 0.007 0.000 0.642 74 G HN 0.622 nan 8.290 nan 0.000 0.536 75 K N 1.055 121.457 120.400 0.003 0.000 2.240 75 K HA 0.619 4.939 4.320 0.001 0.000 0.271 75 K C 1.013 177.619 176.600 0.010 0.000 1.018 75 K CA 1.019 57.314 56.287 0.013 0.000 0.874 75 K CB 0.696 33.193 32.500 -0.004 0.000 1.098 75 K HN 1.743 nan 8.250 nan 0.000 0.458 76 G N 1.399 110.244 108.800 0.076 0.000 2.750 76 G HA2 -0.265 3.695 3.960 0.001 0.000 0.228 76 G HA3 -0.265 3.695 3.960 0.001 0.000 0.228 76 G C 0.565 175.412 174.900 -0.088 0.000 1.367 76 G CA -0.488 44.649 45.100 0.063 0.000 0.871 76 G HN 0.436 nan 8.290 nan 0.000 0.560 77 V N -0.205 119.487 119.914 -0.371 0.000 2.295 77 V HA -0.246 3.874 4.120 0.001 0.000 0.246 77 V C 3.139 179.060 176.094 -0.287 0.000 1.049 77 V CA 2.845 64.763 62.300 -0.637 0.000 1.024 77 V CB -1.108 30.323 31.823 -0.653 0.000 0.648 77 V HN 0.901 nan 8.190 nan 0.000 0.447 78 C N 0.912 120.060 119.300 -0.253 0.000 2.453 78 C HA -0.003 4.458 4.460 0.001 0.000 0.277 78 C C 2.991 177.885 174.990 -0.161 0.000 1.262 78 C CA 0.721 59.601 59.018 -0.231 0.000 1.718 78 C CB -1.675 25.828 27.740 -0.396 0.000 2.031 78 C HN 0.673 nan 8.230 nan 0.000 0.480 79 G N 0.131 108.846 108.800 -0.142 0.000 2.422 79 G HA2 -0.203 3.757 3.960 0.001 0.000 0.218 79 G HA3 -0.203 3.757 3.960 0.001 0.000 0.218 79 G C 1.659 176.546 174.900 -0.022 0.000 1.146 79 G CA 1.702 46.757 45.100 -0.077 0.000 0.769 79 G HN 0.521 nan 8.290 nan 0.000 0.547 80 T N 1.340 115.907 114.554 0.021 0.000 2.951 80 T HA 0.163 4.514 4.350 0.001 0.000 0.268 80 T C 2.765 177.497 174.700 0.052 0.000 1.073 80 T CA 1.084 63.235 62.100 0.085 0.000 1.134 80 T CB -0.168 68.865 68.868 0.274 0.000 0.884 80 T HN 0.367 nan 8.240 nan 0.000 0.479 81 A N 1.594 124.419 122.820 0.008 0.000 1.902 81 A HA -0.053 4.267 4.320 0.001 0.000 0.217 81 A C 2.592 180.170 177.584 -0.010 0.000 1.181 81 A CA 1.781 53.817 52.037 -0.000 0.000 0.623 81 A CB -0.873 18.106 19.000 -0.035 0.000 0.818 81 A HN 0.488 nan 8.150 nan 0.000 0.443 82 V N -1.483 118.411 119.914 -0.034 0.000 2.788 82 V HA -0.092 4.028 4.120 0.001 0.000 0.251 82 V C 2.370 178.451 176.094 -0.021 0.000 1.068 82 V CA 1.961 64.232 62.300 -0.049 0.000 1.090 82 V CB -1.007 30.778 31.823 -0.062 0.000 0.710 82 V HN 0.640 nan 8.190 nan 0.000 0.467 83 S N 0.999 116.697 115.700 -0.004 0.000 2.371 83 S HA -0.125 4.345 4.470 0.001 0.000 0.224 83 S C 1.819 176.430 174.600 0.018 0.000 1.029 83 S CA 1.384 59.587 58.200 0.006 0.000 0.978 83 S CB -0.551 62.654 63.200 0.008 0.000 0.833 83 S HN 0.734 nan 8.310 nan 0.000 0.466 84 E N 0.978 121.196 120.200 0.029 0.000 2.318 84 E HA 0.147 4.497 4.350 0.001 0.000 0.193 84 E C -0.058 176.579 176.600 0.062 0.000 0.998 84 E CA 0.003 56.427 56.400 0.040 0.000 0.859 84 E CB -0.047 29.679 29.700 0.043 0.000 0.812 84 E HN 0.446 nan 8.360 nan 0.000 0.492 85 R N 0.403 120.942 120.500 0.064 0.000 3.418 85 R HA -0.149 4.192 4.340 0.001 0.000 0.274 85 R C -0.534 175.876 176.300 0.184 0.000 1.108 85 R CA 0.476 56.648 56.100 0.121 0.000 0.741 85 R CB -1.884 28.521 30.300 0.174 0.000 1.223 85 R HN 0.103 nan 8.270 nan 0.000 0.434 86 R N -0.531 120.040 120.500 0.117 0.000 2.698 86 R HA 0.310 4.650 4.340 0.001 0.000 0.275 86 R C -0.441 175.907 176.300 0.079 0.000 1.001 86 R CA -0.935 55.230 56.100 0.108 0.000 0.896 86 R CB 1.787 32.132 30.300 0.074 0.000 1.218 86 R HN -0.069 nan 8.270 nan 0.000 0.462 87 T N 2.956 117.553 114.554 0.072 0.000 2.946 87 T HA 0.020 4.371 4.350 0.001 0.000 0.311 87 T C -0.162 174.557 174.700 0.031 0.000 1.063 87 T CA 0.144 62.268 62.100 0.040 0.000 1.139 87 T CB 0.392 69.275 68.868 0.026 0.000 0.994 87 T HN 0.195 nan 8.240 nan 0.000 0.547 88 Q N 2.288 122.092 119.800 0.007 0.000 2.333 88 Q HA 0.442 4.783 4.340 0.001 0.000 0.265 88 Q C -1.027 174.969 176.000 -0.006 0.000 0.989 88 Q CA -0.539 55.278 55.803 0.024 0.000 0.842 88 Q CB 2.102 30.840 28.738 0.001 0.000 1.262 88 Q HN 0.395 nan 8.270 nan 0.000 0.451 89 V N 2.989 122.927 119.914 0.041 0.000 2.304 89 V HA 0.293 4.414 4.120 0.001 0.000 0.278 89 V C -0.122 176.034 176.094 0.104 0.000 1.018 89 V CA -0.712 61.620 62.300 0.054 0.000 0.814 89 V CB 1.592 33.458 31.823 0.071 0.000 1.021 89 V HN 0.460 nan 8.190 nan 0.000 0.440 90 V N 4.544 124.520 119.914 0.103 0.000 2.318 90 V HA 0.388 4.509 4.120 0.001 0.000 0.271 90 V C 1.268 177.462 176.094 0.167 0.000 1.030 90 V CA 0.316 62.700 62.300 0.140 0.000 0.844 90 V CB 1.111 32.972 31.823 0.064 0.000 1.015 90 V HN 0.924 nan 8.190 nan 0.000 0.460 91 A N 3.475 126.387 122.820 0.153 0.000 2.015 91 A HA -0.011 4.309 4.320 0.001 0.000 0.219 91 A C 0.933 178.593 177.584 0.128 0.000 1.163 91 A CA 1.314 53.431 52.037 0.134 0.000 0.646 91 A CB -0.036 19.027 19.000 0.104 0.000 0.806 91 A HN 0.739 nan 8.150 nan 0.000 0.448 92 D N -1.216 119.272 120.400 0.147 0.000 2.365 92 D HA 0.262 4.902 4.640 0.001 0.000 0.235 92 D C 0.927 177.355 176.300 0.214 0.000 1.368 92 D CA 0.227 54.323 54.000 0.161 0.000 1.001 92 D CB 1.301 42.191 40.800 0.150 0.000 1.364 92 D HN 0.122 nan 8.370 nan 0.000 0.577 93 V N 2.356 122.402 119.914 0.220 0.000 2.546 93 V HA -0.237 3.884 4.120 0.001 0.000 0.254 93 V C 2.065 178.426 176.094 0.445 0.000 1.076 93 V CA 2.054 64.546 62.300 0.320 0.000 1.087 93 V CB -1.061 30.907 31.823 0.242 0.000 0.674 93 V HN 0.638 nan 8.190 nan 0.000 0.470 94 H N 0.871 120.068 119.070 0.212 0.000 2.387 94 H HA -0.079 4.478 4.556 0.001 0.000 0.299 94 H C 2.256 177.677 175.328 0.154 0.000 1.090 94 H CA 2.173 58.323 56.048 0.170 0.000 1.332 94 H CB -0.019 29.800 29.762 0.095 0.000 1.386 94 H HN 0.439 nan 8.280 nan 0.000 0.516 95 Q N -0.517 119.378 119.800 0.158 0.000 2.435 95 Q HA -0.040 4.300 4.340 0.001 0.000 0.207 95 Q C 0.055 176.069 176.000 0.022 0.000 0.956 95 Q CA 0.047 55.885 55.803 0.057 0.000 0.917 95 Q CB -0.223 28.574 28.738 0.098 0.000 0.997 95 Q HN 0.392 nan 8.270 nan 0.000 0.497 96 F N 2.458 122.345 119.950 -0.105 0.000 2.543 96 F HA 0.050 4.577 4.527 0.001 0.000 0.375 96 F C 0.708 176.345 175.800 -0.271 0.000 1.075 96 F CA -0.641 57.221 58.000 -0.229 0.000 1.225 96 F CB 0.575 39.326 39.000 -0.415 0.000 1.099 96 F HN -0.291 nan 8.300 nan 0.000 0.561 97 K N 4.782 124.819 120.400 -0.606 0.000 2.405 97 K HA 0.312 4.633 4.320 0.001 0.000 0.276 97 K C 0.078 176.549 176.600 -0.215 0.000 1.099 97 K CA 1.044 57.101 56.287 -0.383 0.000 1.120 97 K CB -0.537 31.705 32.500 -0.430 0.000 0.877 97 K HN 0.932 nan 8.250 nan 0.000 0.472 98 G N 3.604 112.351 108.800 -0.088 0.000 3.129 98 G HA2 -0.182 3.779 3.960 0.001 0.000 0.385 98 G HA3 -0.182 3.779 3.960 0.001 0.000 0.385 98 G C -1.016 173.962 174.900 0.130 0.000 1.046 98 G CA -0.323 44.783 45.100 0.010 0.000 0.933 98 G HN 0.813 nan 8.290 nan 0.000 0.424 99 H N -0.120 118.968 119.070 0.031 0.000 3.064 99 H HA 0.578 5.135 4.556 0.001 0.000 0.352 99 H C -0.595 174.735 175.328 0.003 0.000 1.260 99 H CA -1.084 54.981 56.048 0.028 0.000 1.160 99 H CB 1.992 31.785 29.762 0.050 0.000 1.879 99 H HN 0.383 nan 8.280 nan 0.000 0.544 100 I N 2.290 122.874 120.570 0.023 0.000 2.576 100 I HA 0.185 4.356 4.170 0.001 0.000 0.279 100 I C -0.000 176.061 176.117 -0.094 0.000 1.114 100 I CA -0.626 60.663 61.300 -0.018 0.000 1.076 100 I CB 1.561 39.555 38.000 -0.010 0.000 1.212 100 I HN 0.716 nan 8.210 nan 0.000 0.472 101 A N 3.602 126.380 122.820 -0.071 0.000 2.554 101 A HA -0.193 4.127 4.320 0.001 0.000 0.303 101 A C 1.571 179.097 177.584 -0.098 0.000 1.416 101 A CA 0.784 52.768 52.037 -0.088 0.000 1.186 101 A CB -0.807 18.181 19.000 -0.019 0.000 0.839 101 A HN 1.019 nan 8.150 nan 0.000 0.506 102 C N 1.647 120.858 119.300 -0.149 0.000 2.453 102 C HA 0.023 4.483 4.460 0.001 0.000 0.277 102 C C 0.919 175.846 174.990 -0.105 0.000 1.262 102 C CA 1.336 60.279 59.018 -0.126 0.000 1.718 102 C CB -0.725 26.916 27.740 -0.165 0.000 2.031 102 C HN 0.867 nan 8.230 nan 0.000 0.480 103 D N -1.472 118.859 120.400 -0.116 0.000 2.492 103 D HA 0.556 5.196 4.640 0.001 0.000 0.248 103 D C 0.611 176.876 176.300 -0.057 0.000 1.101 103 D CA 0.384 54.335 54.000 -0.081 0.000 0.840 103 D CB 1.771 42.518 40.800 -0.088 0.000 1.209 103 D HN 0.290 nan 8.370 nan 0.000 0.524 104 A N 4.113 126.909 122.820 -0.039 0.000 1.883 104 A HA -0.203 4.118 4.320 0.001 0.000 0.217 104 A C 1.595 179.173 177.584 -0.011 0.000 1.186 104 A CA 1.081 53.103 52.037 -0.024 0.000 0.624 104 A CB -0.391 18.596 19.000 -0.021 0.000 0.822 104 A HN 0.705 nan 8.150 nan 0.000 0.444 105 N N 0.423 119.124 118.700 0.001 0.000 2.535 105 N HA -0.007 4.733 4.740 0.001 0.000 0.203 105 N C -0.156 175.374 175.510 0.035 0.000 1.301 105 N CA 0.554 53.620 53.050 0.026 0.000 0.859 105 N CB -0.080 38.439 38.487 0.053 0.000 1.055 105 N HN 0.280 nan 8.380 nan 0.000 0.457 106 S N 0.421 116.127 115.700 0.010 0.000 2.622 106 S HA 0.291 4.762 4.470 0.001 0.000 0.283 106 S C 0.813 175.425 174.600 0.021 0.000 1.197 106 S CA -0.666 57.541 58.200 0.012 0.000 1.146 106 S CB 0.370 63.543 63.200 -0.045 0.000 1.007 106 S HN -0.023 nan 8.310 nan 0.000 0.478 107 K N 1.731 122.160 120.400 0.048 0.000 2.262 107 K HA 0.220 4.540 4.320 0.001 0.000 0.200 107 K C 0.806 177.464 176.600 0.096 0.000 1.058 107 K CA 0.449 56.773 56.287 0.060 0.000 0.974 107 K CB -0.066 32.458 32.500 0.039 0.000 0.910 107 K HN 0.648 nan 8.250 nan 0.000 0.484 108 S N 0.141 115.912 115.700 0.119 0.000 2.599 108 S HA 0.640 5.110 4.470 0.001 0.000 0.294 108 S C -0.853 173.925 174.600 0.296 0.000 1.094 108 S CA -0.734 57.577 58.200 0.185 0.000 0.931 108 S CB 3.033 66.326 63.200 0.154 0.000 1.093 108 S HN 0.146 nan 8.310 nan 0.000 0.488 109 E N 0.160 120.544 120.200 0.306 0.000 2.388 109 E HA 0.586 4.937 4.350 0.001 0.000 0.280 109 E C -2.079 174.465 176.600 -0.094 0.000 1.019 109 E CA -0.777 55.715 56.400 0.153 0.000 0.806 109 E CB 2.058 31.766 29.700 0.014 0.000 1.246 109 E HN 0.782 nan 8.360 nan 0.000 0.443 110 I N 3.174 123.473 120.570 -0.452 0.000 2.533 110 I HA 0.526 4.696 4.170 0.001 0.000 0.290 110 I C -1.807 174.132 176.117 -0.297 0.000 1.056 110 I CA -0.790 60.247 61.300 -0.438 0.000 1.057 110 I CB 1.722 39.278 38.000 -0.740 0.000 1.240 110 I HN 0.334 nan 8.210 nan 0.000 0.423 111 V N 7.503 127.311 119.914 -0.176 0.000 2.483 111 V HA 0.458 4.578 4.120 0.001 0.000 0.297 111 V C -0.620 175.440 176.094 -0.057 0.000 1.027 111 V CA -0.605 61.628 62.300 -0.112 0.000 0.855 111 V CB 1.826 33.582 31.823 -0.112 0.000 0.995 111 V HN 0.466 nan 8.190 nan 0.000 0.424 112 V N 7.131 127.032 119.914 -0.022 0.000 2.378 112 V HA 0.444 4.565 4.120 0.001 0.000 0.288 112 V C -2.210 173.924 176.094 0.066 0.000 1.016 112 V CA -1.877 60.441 62.300 0.031 0.000 0.840 112 V CB 2.120 33.967 31.823 0.040 0.000 0.994 112 V HN 0.709 nan 8.190 nan 0.000 0.431 113 P HA 0.310 nan 4.420 nan 0.000 0.271 113 P C -0.749 176.570 177.300 0.032 0.000 1.216 113 P CA 0.007 63.093 63.100 -0.022 0.000 0.776 113 P CB 1.293 32.928 31.700 -0.109 0.000 0.881 114 I N 2.972 123.498 120.570 -0.073 0.000 2.354 114 I HA 0.343 4.513 4.170 0.001 0.000 0.292 114 I C 0.105 176.161 176.117 -0.103 0.000 0.989 114 I CA -0.686 60.638 61.300 0.040 0.000 1.188 114 I CB 0.625 38.661 38.000 0.061 0.000 1.342 114 I HN 0.156 nan 8.210 nan 0.000 0.457 115 F N 4.829 124.794 119.950 0.025 0.000 2.523 115 F HA 0.624 5.152 4.527 0.001 0.000 0.329 115 F C 0.110 175.915 175.800 0.009 0.000 1.061 115 F CA -0.867 57.143 58.000 0.016 0.000 0.967 115 F CB 1.605 40.614 39.000 0.014 0.000 1.218 115 F HN 0.258 nan 8.300 nan 0.000 0.480 116 K N 1.438 121.960 120.400 0.203 0.000 2.581 116 K HA 0.223 4.543 4.320 0.001 0.000 0.249 116 K C -1.375 175.291 176.600 0.110 0.000 0.966 116 K CA -0.453 55.903 56.287 0.115 0.000 0.811 116 K CB 1.047 33.581 32.500 0.058 0.000 1.223 116 K HN 0.700 nan 8.250 nan 0.000 0.438 117 D N 3.970 124.423 120.400 0.088 0.000 2.772 117 D HA -0.188 4.452 4.640 0.001 0.000 0.233 117 D C -0.647 175.709 176.300 0.093 0.000 1.143 117 D CA 1.656 55.698 54.000 0.069 0.000 0.700 117 D CB -0.598 40.233 40.800 0.052 0.000 1.076 117 D HN 0.960 nan 8.370 nan 0.000 0.430 118 D N -1.724 118.755 120.400 0.132 0.000 3.079 118 D HA -0.206 4.434 4.640 0.001 0.000 0.214 118 D C 0.165 176.652 176.300 0.312 0.000 1.145 118 D CA 1.292 55.395 54.000 0.171 0.000 0.958 118 D CB -0.692 40.152 40.800 0.074 0.000 1.117 118 D HN 0.523 nan 8.370 nan 0.000 0.416 119 K N 0.227 120.784 120.400 0.261 0.000 2.221 119 K HA 0.574 4.894 4.320 0.001 0.000 0.258 119 K C 0.527 177.127 176.600 -0.000 0.000 0.944 119 K CA -0.785 55.591 56.287 0.147 0.000 0.823 119 K CB 1.983 34.522 32.500 0.065 0.000 1.113 119 K HN -0.020 nan 8.250 nan 0.000 0.431 120 I N 4.303 124.736 120.570 -0.228 0.000 2.618 120 I HA -0.020 4.151 4.170 0.001 0.000 0.284 120 I C 1.338 177.328 176.117 -0.213 0.000 1.146 120 I CA 0.360 61.365 61.300 -0.492 0.000 1.425 120 I CB 0.341 38.060 38.000 -0.468 0.000 1.383 120 I HN 0.681 nan 8.210 nan 0.000 0.562 121 I N 2.083 122.546 120.570 -0.177 0.000 4.240 121 I HA 0.609 4.779 4.170 0.001 0.000 0.331 121 I C 0.572 176.661 176.117 -0.046 0.000 1.381 121 I CA -0.166 61.088 61.300 -0.077 0.000 1.136 121 I CB 0.587 38.559 38.000 -0.045 0.000 1.137 121 I HN 0.648 nan 8.210 nan 0.000 0.411 122 G N 1.264 110.030 108.800 -0.057 0.000 2.327 122 G HA2 0.436 4.396 3.960 0.001 0.000 0.291 122 G HA3 0.436 4.396 3.960 0.001 0.000 0.291 122 G C -1.567 173.363 174.900 0.051 0.000 1.290 122 G CA 0.015 45.135 45.100 0.033 0.000 0.857 122 G HN 0.585 nan 8.290 nan 0.000 0.520 123 V N -2.440 117.577 119.914 0.171 0.000 3.049 123 V HA 0.881 5.001 4.120 0.001 0.000 0.309 123 V C -0.981 175.282 176.094 0.282 0.000 1.148 123 V CA -1.120 61.279 62.300 0.165 0.000 0.990 123 V CB 1.668 33.536 31.823 0.075 0.000 1.039 123 V HN 1.743 nan 8.190 nan 0.000 0.430 124 L N 2.687 124.014 121.223 0.174 0.000 2.275 124 L HA 0.869 5.210 4.340 0.001 0.000 0.288 124 L C -0.713 176.119 176.870 -0.063 0.000 1.046 124 L CA 0.559 55.367 54.840 -0.053 0.000 0.805 124 L CB 0.939 42.994 42.059 -0.008 0.000 1.193 124 L HN 1.017 nan 8.230 nan 0.000 0.426 125 D N 5.015 125.380 120.400 -0.059 0.000 2.629 125 D HA 0.552 5.192 4.640 0.001 0.000 0.250 125 D C -1.278 175.091 176.300 0.114 0.000 1.126 125 D CA -0.103 53.936 54.000 0.065 0.000 0.852 125 D CB 1.066 42.010 40.800 0.240 0.000 1.335 125 D HN 0.529 nan 8.370 nan 0.000 0.518 126 I N 3.116 123.685 120.570 -0.001 0.000 2.512 126 I HA 0.339 4.510 4.170 0.001 0.000 0.287 126 I C -0.981 175.200 176.117 0.107 0.000 1.069 126 I CA -0.950 60.390 61.300 0.067 0.000 1.056 126 I CB 1.902 39.862 38.000 -0.067 0.000 1.229 126 I HN 0.326 nan 8.210 nan 0.000 0.429 127 D N 5.415 125.987 120.400 0.285 0.000 2.423 127 D HA 0.848 5.489 4.640 0.001 0.000 0.235 127 D C -0.940 175.564 176.300 0.341 0.000 1.011 127 D CA -0.745 53.436 54.000 0.301 0.000 0.963 127 D CB 2.176 43.056 40.800 0.134 0.000 1.349 127 D HN 0.579 nan 8.370 nan 0.000 0.508 128 A N 0.282 123.262 122.820 0.267 0.000 2.469 128 A HA 0.671 4.992 4.320 0.001 0.000 0.299 128 A C -2.258 175.371 177.584 0.075 0.000 1.098 128 A CA -1.483 50.631 52.037 0.128 0.000 0.737 128 A CB 1.997 20.979 19.000 -0.030 0.000 1.312 128 A HN 0.537 nan 8.150 nan 0.000 0.414 129 P HA 0.068 nan 4.420 nan 0.000 0.241 129 P C 0.156 177.463 177.300 0.013 0.000 1.191 129 P CA 0.803 63.923 63.100 0.034 0.000 0.771 129 P CB -0.174 31.548 31.700 0.037 0.000 0.929 130 I N -2.550 118.018 120.570 -0.004 0.000 2.892 130 I HA 0.449 4.620 4.170 0.001 0.000 0.306 130 I C -0.103 176.007 176.117 -0.011 0.000 1.078 130 I CA -1.185 60.107 61.300 -0.013 0.000 1.032 130 I CB 1.162 39.143 38.000 -0.031 0.000 1.229 130 I HN -0.299 nan 8.210 nan 0.000 0.435 131 T N -0.305 114.249 114.554 0.001 0.000 2.860 131 T HA 0.244 4.595 4.350 0.001 0.000 0.299 131 T C -0.013 174.688 174.700 0.002 0.000 1.045 131 T CA 0.188 62.300 62.100 0.020 0.000 1.071 131 T CB -0.038 68.847 68.868 0.030 0.000 0.985 131 T HN 0.761 nan 8.240 nan 0.000 0.537 132 D N -0.948 119.469 120.400 0.028 0.000 2.708 132 D HA -0.169 4.471 4.640 0.001 0.000 0.236 132 D C 0.843 177.113 176.300 -0.050 0.000 1.146 132 D CA 0.784 54.797 54.000 0.020 0.000 0.662 132 D CB -0.605 40.207 40.800 0.020 0.000 1.059 132 D HN 0.592 nan 8.370 nan 0.000 0.428 133 R N 0.169 120.580 120.500 -0.148 0.000 2.073 133 R HA 0.111 4.451 4.340 0.001 0.000 0.229 133 R C 0.083 176.068 176.300 -0.525 0.000 1.120 133 R CA 1.204 57.043 56.100 -0.435 0.000 0.967 133 R CB 0.177 30.009 30.300 -0.779 0.000 0.862 133 R HN 0.245 nan 8.270 nan 0.000 0.436 134 F N 1.136 121.124 119.950 0.064 0.000 2.443 134 F HA 0.327 4.854 4.527 0.001 0.000 0.335 134 F C -0.053 175.783 175.800 0.061 0.000 1.104 134 F CA -1.299 56.745 58.000 0.073 0.000 1.013 134 F CB 1.439 40.481 39.000 0.069 0.000 1.136 134 F HN 0.116 nan 8.300 nan 0.000 0.470 135 D N -0.643 119.891 120.400 0.223 0.000 2.654 135 D HA 0.235 4.875 4.640 0.001 0.000 0.255 135 D C 0.278 176.644 176.300 0.111 0.000 1.101 135 D CA -0.668 53.415 54.000 0.138 0.000 1.116 135 D CB 0.489 41.348 40.800 0.097 0.000 1.348 135 D HN 0.314 nan 8.370 nan 0.000 0.609 136 D N -0.680 119.758 120.400 0.063 0.000 2.228 136 D HA -0.203 4.437 4.640 0.001 0.000 0.203 136 D C 1.243 177.532 176.300 -0.018 0.000 0.988 136 D CA 0.867 54.879 54.000 0.019 0.000 0.864 136 D CB -0.039 40.766 40.800 0.008 0.000 0.928 136 D HN 0.490 nan 8.370 nan 0.000 0.469 137 N N 0.943 119.655 118.700 0.019 0.000 2.171 137 N HA -0.131 4.610 4.740 0.001 0.000 0.184 137 N C 1.069 176.560 175.510 -0.032 0.000 1.021 137 N CA 0.812 53.861 53.050 -0.003 0.000 0.854 137 N CB 0.258 38.821 38.487 0.126 0.000 0.994 137 N HN 0.049 nan 8.380 nan 0.000 0.426 138 D N 1.050 121.507 120.400 0.096 0.000 2.117 138 D HA -0.158 4.482 4.640 0.001 0.000 0.198 138 D C 1.827 178.107 176.300 -0.033 0.000 0.982 138 D CA 0.790 54.863 54.000 0.122 0.000 0.828 138 D CB -0.089 40.955 40.800 0.406 0.000 0.967 138 D HN 0.401 nan 8.370 nan 0.000 0.464 139 K N 1.192 121.587 120.400 -0.008 0.000 2.032 139 K HA -0.216 4.104 4.320 0.001 0.000 0.209 139 K C 2.040 178.564 176.600 -0.127 0.000 1.048 139 K CA 1.477 57.735 56.287 -0.049 0.000 0.927 139 K CB 0.005 32.492 32.500 -0.020 0.000 0.712 139 K HN 0.048 nan 8.250 nan 0.000 0.441 140 E N -0.278 119.795 120.200 -0.211 0.000 2.038 140 E HA -0.253 4.097 4.350 0.001 0.000 0.195 140 E C 1.780 178.154 176.600 -0.377 0.000 1.000 140 E CA 1.823 58.033 56.400 -0.317 0.000 0.803 140 E CB -0.126 29.300 29.700 -0.456 0.000 0.750 140 E HN 0.574 nan 8.360 nan 0.000 0.448 141 H N -0.251 118.616 119.070 -0.338 0.000 2.462 141 H HA 0.037 4.593 4.556 0.001 0.000 0.292 141 H C 2.108 177.257 175.328 -0.298 0.000 1.049 141 H CA 0.983 56.765 56.048 -0.443 0.000 1.334 141 H CB 0.171 29.313 29.762 -1.032 0.000 1.404 141 H HN 0.158 nan 8.280 nan 0.000 0.544 142 L N 0.339 121.467 121.223 -0.159 0.000 2.156 142 L HA -0.109 4.231 4.340 0.001 0.000 0.208 142 L C 2.006 178.883 176.870 0.013 0.000 1.095 142 L CA 1.069 55.908 54.840 -0.001 0.000 0.770 142 L CB -0.133 41.936 42.059 0.018 0.000 0.914 142 L HN 0.369 nan 8.230 nan 0.000 0.439 143 E N 0.199 120.383 120.200 -0.026 0.000 2.106 143 E HA -0.182 4.169 4.350 0.001 0.000 0.192 143 E C 2.302 178.913 176.600 0.018 0.000 0.984 143 E CA 1.044 57.446 56.400 0.003 0.000 0.806 143 E CB -0.095 29.592 29.700 -0.022 0.000 0.750 143 E HN 0.487 nan 8.360 nan 0.000 0.458 144 A N 1.257 124.079 122.820 0.003 0.000 1.930 144 A HA -0.141 4.179 4.320 0.001 0.000 0.217 144 A C 2.147 179.765 177.584 0.057 0.000 1.175 144 A CA 0.884 52.937 52.037 0.027 0.000 0.627 144 A CB -0.502 18.520 19.000 0.038 0.000 0.815 144 A HN 0.130 nan 8.150 nan 0.000 0.443 145 I N -0.310 120.306 120.570 0.077 0.000 2.286 145 I HA -0.202 3.968 4.170 0.001 0.000 0.248 145 I C 2.208 178.386 176.117 0.102 0.000 1.115 145 I CA 0.947 62.308 61.300 0.102 0.000 1.392 145 I CB -0.225 37.857 38.000 0.138 0.000 1.065 145 I HN 0.143 nan 8.210 nan 0.000 0.418 146 V N 0.848 120.824 119.914 0.104 0.000 2.515 146 V HA -0.252 3.868 4.120 0.001 0.000 0.250 146 V C 2.345 178.495 176.094 0.093 0.000 1.058 146 V CA 1.689 64.063 62.300 0.123 0.000 1.064 146 V CB -0.629 31.274 31.823 0.135 0.000 0.675 146 V HN 0.396 nan 8.190 nan 0.000 0.461 147 K N -0.258 120.184 120.400 0.070 0.000 2.148 147 K HA -0.012 4.308 4.320 0.001 0.000 0.204 147 K C 2.027 178.649 176.600 0.037 0.000 1.050 147 K CA 1.204 57.521 56.287 0.049 0.000 0.942 147 K CB -0.189 32.329 32.500 0.030 0.000 0.724 147 K HN 0.401 nan 8.250 nan 0.000 0.446 148 I N 1.072 121.666 120.570 0.040 0.000 2.226 148 I HA -0.290 3.880 4.170 0.001 0.000 0.245 148 I C 2.187 178.309 176.117 0.009 0.000 1.100 148 I CA 1.316 62.632 61.300 0.026 0.000 1.374 148 I CB -0.264 37.758 38.000 0.037 0.000 1.057 148 I HN 0.124 nan 8.210 nan 0.000 0.413 149 I N 0.558 121.141 120.570 0.021 0.000 2.202 149 I HA -0.255 3.915 4.170 0.001 0.000 0.242 149 I C 2.413 178.519 176.117 -0.019 0.000 1.091 149 I CA 1.436 62.729 61.300 -0.011 0.000 1.368 149 I CB -0.484 37.514 38.000 -0.004 0.000 1.058 149 I HN 0.240 nan 8.210 nan 0.000 0.410 150 E N 0.956 121.167 120.200 0.018 0.000 2.118 150 E HA -0.223 4.128 4.350 0.001 0.000 0.195 150 E C 2.093 178.700 176.600 0.011 0.000 0.992 150 E CA 0.941 57.358 56.400 0.029 0.000 0.804 150 E CB -0.021 29.720 29.700 0.069 0.000 0.741 150 E HN 0.354 nan 8.360 nan 0.000 0.458 151 K N 0.618 121.018 120.400 0.001 0.000 2.097 151 K HA -0.129 4.192 4.320 0.001 0.000 0.206 151 K C 2.045 178.624 176.600 -0.035 0.000 1.049 151 K CA 1.003 57.287 56.287 -0.006 0.000 0.933 151 K CB -0.176 32.320 32.500 -0.007 0.000 0.717 151 K HN 0.127 nan 8.250 nan 0.000 0.442 152 Q N 0.368 120.117 119.800 -0.086 0.000 2.297 152 Q HA 0.058 4.398 4.340 0.001 0.000 0.204 152 Q C 2.052 177.967 176.000 -0.142 0.000 0.962 152 Q CA 0.731 56.410 55.803 -0.206 0.000 0.879 152 Q CB 0.025 28.619 28.738 -0.240 0.000 0.947 152 Q HN 0.345 nan 8.270 nan 0.000 0.462 153 L N -0.098 121.093 121.223 -0.053 0.000 2.567 153 L HA 0.214 4.555 4.340 0.001 0.000 0.225 153 L C 1.149 178.040 176.870 0.034 0.000 1.119 153 L CA -0.285 54.549 54.840 -0.010 0.000 0.871 153 L CB -0.456 41.586 42.059 -0.029 0.000 1.036 153 L HN -0.064 nan 8.230 nan 0.000 0.459 154 A N 0.000 122.845 122.820 0.042 0.000 2.254 154 A HA 0.000 4.320 4.320 0.001 0.000 0.244 154 A CA 0.000 52.069 52.037 0.053 0.000 0.836 154 A CB 0.000 19.031 19.000 0.052 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486