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 2p7p_1_E DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR Y 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 I N 2.927 123.486 120.570 -0.018 0.000 2.337 2 I HA 0.311 4.474 4.170 -0.011 0.000 0.291 2 I C 1.207 177.315 176.117 -0.015 0.000 1.046 2 I CA 0.206 61.493 61.300 -0.022 0.000 1.324 2 I CB 0.628 38.608 38.000 -0.032 0.000 1.409 2 I HN 0.679 nan 8.210 nan 0.000 0.494 3 S N 4.395 120.090 115.700 -0.009 0.000 2.399 3 S HA 0.119 4.582 4.470 -0.011 0.000 0.231 3 S C 1.042 175.641 174.600 -0.002 0.000 1.022 3 S CA 0.944 59.143 58.200 -0.001 0.000 0.983 3 S CB 0.108 63.314 63.200 0.010 0.000 0.803 3 S HN 0.973 nan 8.310 nan 0.000 0.480 4 G N 0.137 108.931 108.800 -0.010 0.000 2.368 4 G HA2 0.306 4.259 3.960 -0.011 0.000 0.269 4 G HA3 0.306 4.259 3.960 -0.011 0.000 0.269 4 G C -1.906 172.979 174.900 -0.026 0.000 1.291 4 G CA -0.876 44.216 45.100 -0.014 0.000 0.903 4 G HN 0.213 nan 8.290 nan 0.000 0.483 5 L N 1.000 122.207 121.223 -0.026 0.000 2.371 5 L HA 0.715 5.048 4.340 -0.011 0.000 0.272 5 L C 1.591 178.455 176.870 -0.011 0.000 1.124 5 L CA 1.138 55.947 54.840 -0.052 0.000 0.816 5 L CB 1.649 43.672 42.059 -0.060 0.000 1.129 5 L HN 0.806 nan 8.230 nan 0.000 0.448 6 S N 3.284 118.946 115.700 -0.064 0.000 2.433 6 S HA 0.216 4.679 4.470 -0.011 0.000 0.216 6 S C 0.114 174.723 174.600 0.014 0.000 1.031 6 S CA 0.587 58.806 58.200 0.033 0.000 0.931 6 S CB -0.107 63.086 63.200 -0.012 0.000 0.875 6 S HN 0.902 nan 8.310 nan 0.000 0.553 7 H N -1.423 117.432 119.070 -0.359 0.000 2.917 7 H HA 0.485 5.034 4.556 -0.011 0.000 0.299 7 H C -1.801 173.281 175.328 -0.411 0.000 1.418 7 H CA -0.939 54.781 56.048 -0.548 0.000 1.138 7 H CB 0.179 29.044 29.762 -1.495 0.000 1.830 7 H HN 0.297 nan 8.280 nan 0.000 0.514 8 I N 1.495 121.898 120.570 -0.277 0.000 2.499 8 I HA 0.263 4.426 4.170 -0.011 0.000 0.288 8 I C -0.555 175.495 176.117 -0.113 0.000 1.048 8 I CA -0.411 60.752 61.300 -0.228 0.000 1.062 8 I CB 2.311 40.219 38.000 -0.154 0.000 1.238 8 I HN 0.519 nan 8.210 nan 0.000 0.426 9 T N 7.032 121.530 114.554 -0.093 0.000 2.779 9 T HA 0.646 4.989 4.350 -0.011 0.000 0.280 9 T C -0.292 174.389 174.700 -0.031 0.000 0.987 9 T CA -0.419 61.668 62.100 -0.023 0.000 0.966 9 T CB 0.995 69.868 68.868 0.008 0.000 0.933 9 T HN 0.252 nan 8.240 nan 0.000 0.442 10 L N 3.552 124.772 121.223 -0.005 0.000 2.333 10 L HA 0.642 4.975 4.340 -0.011 0.000 0.269 10 L C -0.623 176.304 176.870 0.095 0.000 1.010 10 L CA -1.349 53.452 54.840 -0.065 0.000 0.818 10 L CB 1.573 43.450 42.059 -0.303 0.000 1.306 10 L HN 0.362 nan 8.230 nan 0.000 0.430 11 I N 3.164 123.847 120.570 0.188 0.000 2.378 11 I HA 0.521 4.684 4.170 -0.011 0.000 0.291 11 I C -0.053 176.242 176.117 0.297 0.000 0.992 11 I CA -0.636 60.791 61.300 0.212 0.000 1.154 11 I CB 1.647 39.744 38.000 0.161 0.000 1.315 11 I HN 0.301 nan 8.210 nan 0.000 0.448 12 V N 3.081 123.141 119.914 0.243 0.000 3.007 12 V HA 0.544 4.657 4.120 -0.011 0.000 0.311 12 V C 0.778 176.968 176.094 0.160 0.000 1.120 12 V CA -0.941 61.499 62.300 0.234 0.000 0.980 12 V CB 2.384 34.376 31.823 0.281 0.000 1.033 12 V HN 0.787 nan 8.190 nan 0.000 0.429 13 K N 0.666 121.143 120.400 0.127 0.000 2.057 13 K HA -0.046 4.267 4.320 -0.011 0.000 0.206 13 K C 0.431 177.081 176.600 0.083 0.000 1.050 13 K CA 1.803 58.142 56.287 0.087 0.000 0.935 13 K CB 0.164 32.700 32.500 0.059 0.000 0.715 13 K HN 0.921 nan 8.250 nan 0.000 0.439 14 D N 0.716 121.172 120.400 0.093 0.000 2.440 14 D HA 0.016 4.649 4.640 -0.011 0.000 0.252 14 D C 0.419 176.793 176.300 0.123 0.000 1.180 14 D CA -0.302 53.744 54.000 0.077 0.000 0.894 14 D CB 1.550 42.361 40.800 0.018 0.000 1.111 14 D HN 0.042 nan 8.370 nan 0.000 0.544 15 L N 4.774 126.080 121.223 0.138 0.000 2.191 15 L HA -0.046 4.288 4.340 -0.011 0.000 0.212 15 L C 1.409 178.391 176.870 0.188 0.000 1.103 15 L CA 1.537 56.487 54.840 0.184 0.000 0.769 15 L CB -0.433 41.736 42.059 0.183 0.000 0.908 15 L HN 0.324 nan 8.230 nan 0.000 0.438 16 N N -0.252 118.530 118.700 0.135 0.000 2.171 16 N HA -0.138 4.595 4.740 -0.011 0.000 0.184 16 N C 1.765 177.357 175.510 0.136 0.000 1.021 16 N CA 1.110 54.238 53.050 0.129 0.000 0.854 16 N CB -0.099 38.438 38.487 0.082 0.000 0.994 16 N HN 0.396 nan 8.380 nan 0.000 0.426 17 K N 0.129 120.587 120.400 0.097 0.000 2.026 17 K HA -0.002 4.312 4.320 -0.011 0.000 0.208 17 K C 1.860 178.631 176.600 0.286 0.000 1.048 17 K CA 1.341 57.671 56.287 0.072 0.000 0.929 17 K CB -0.115 32.288 32.500 -0.162 0.000 0.713 17 K HN 0.122 nan 8.250 nan 0.000 0.439 18 T N 0.493 115.241 114.554 0.323 0.000 2.788 18 T HA -0.108 4.235 4.350 -0.011 0.000 0.268 18 T C 1.822 176.727 174.700 0.342 0.000 1.044 18 T CA 1.608 63.955 62.100 0.411 0.000 1.139 18 T CB -0.269 68.802 68.868 0.338 0.000 0.867 18 T HN 0.266 nan 8.240 nan 0.000 0.454 19 T N 1.970 116.685 114.554 0.268 0.000 2.746 19 T HA -0.024 4.319 4.350 -0.011 0.000 0.267 19 T C 2.415 177.232 174.700 0.195 0.000 1.039 19 T CA 1.143 63.375 62.100 0.220 0.000 1.142 19 T CB -0.517 68.581 68.868 0.383 0.000 0.866 19 T HN 0.436 nan 8.240 nan 0.000 0.444 20 A N 1.152 124.111 122.820 0.231 0.000 1.902 20 A HA -0.054 4.259 4.320 -0.011 0.000 0.217 20 A C 2.004 179.714 177.584 0.210 0.000 1.181 20 A CA 1.493 53.647 52.037 0.196 0.000 0.623 20 A CB -0.985 18.127 19.000 0.186 0.000 0.818 20 A HN 0.501 nan 8.150 nan 0.000 0.443 21 F N 0.766 120.801 119.950 0.141 0.000 2.069 21 F HA -0.182 4.339 4.527 -0.011 0.000 0.298 21 F C 1.901 177.680 175.800 -0.035 0.000 1.113 21 F CA 1.990 60.039 58.000 0.081 0.000 1.214 21 F CB -0.442 38.643 39.000 0.142 0.000 0.978 21 F HN 0.145 nan 8.300 nan 0.000 0.474 22 L N -0.036 121.168 121.223 -0.032 0.000 2.046 22 L HA -0.244 4.090 4.340 -0.011 0.000 0.208 22 L C 2.545 179.327 176.870 -0.148 0.000 1.077 22 L CA 1.610 56.351 54.840 -0.165 0.000 0.747 22 L CB -0.910 40.974 42.059 -0.291 0.000 0.896 22 L HN 0.278 nan 8.230 nan 0.000 0.432 23 Q N -0.468 119.292 119.800 -0.066 0.000 2.079 23 Q HA -0.146 4.187 4.340 -0.011 0.000 0.200 23 Q C 2.029 177.996 176.000 -0.055 0.000 0.974 23 Q CA 1.155 56.962 55.803 0.007 0.000 0.840 23 Q CB -0.089 28.705 28.738 0.093 0.000 0.898 23 Q HN 0.494 nan 8.270 nan 0.000 0.430 24 N N 0.729 119.369 118.700 -0.099 0.000 2.062 24 N HA -0.084 4.649 4.740 -0.011 0.000 0.191 24 N C 1.850 177.211 175.510 -0.248 0.000 1.042 24 N CA 1.248 54.218 53.050 -0.133 0.000 0.845 24 N CB -0.089 38.343 38.487 -0.091 0.000 1.024 24 N HN 0.240 nan 8.380 nan 0.000 0.424 25 I N -1.059 119.217 120.570 -0.490 0.000 2.584 25 I HA -0.049 4.114 4.170 -0.011 0.000 0.255 25 I C 0.830 176.574 176.117 -0.621 0.000 1.145 25 I CA 0.772 61.675 61.300 -0.663 0.000 1.462 25 I CB -0.135 37.185 38.000 -1.134 0.000 1.102 25 I HN -0.045 nan 8.210 nan 0.000 0.433 26 F N 0.609 120.359 119.950 -0.333 0.000 2.653 26 F HA 0.277 4.796 4.527 -0.013 0.000 0.304 26 F C 0.666 176.356 175.800 -0.184 0.000 1.092 26 F CA -0.255 57.553 58.000 -0.319 0.000 1.279 26 F CB -0.204 38.494 39.000 -0.503 0.000 1.044 26 F HN 0.036 nan 8.300 nan 0.000 0.564 27 N N 1.010 119.714 118.700 0.006 0.000 2.721 27 N HA -0.196 4.537 4.740 -0.011 0.000 0.249 27 N C 0.225 175.776 175.510 0.068 0.000 1.072 27 N CA 0.126 53.194 53.050 0.029 0.000 0.710 27 N CB -0.733 37.775 38.487 0.034 0.000 0.993 27 N HN 0.293 nan 8.380 nan 0.000 0.547 28 A N 1.013 123.881 122.820 0.080 0.000 2.540 28 A HA 0.061 4.374 4.320 -0.011 0.000 0.239 28 A C 0.662 178.403 177.584 0.263 0.000 1.061 28 A CA 0.437 52.566 52.037 0.154 0.000 0.758 28 A CB 0.384 19.421 19.000 0.062 0.000 0.991 28 A HN 0.356 nan 8.150 nan 0.000 0.502 29 E N 2.184 122.551 120.200 0.279 0.000 2.092 29 E HA 0.199 4.542 4.350 -0.011 0.000 0.271 29 E C -0.346 176.383 176.600 0.215 0.000 0.919 29 E CA -0.324 56.204 56.400 0.213 0.000 0.760 29 E CB 0.603 30.378 29.700 0.124 0.000 1.106 29 E HN 0.760 nan 8.360 nan 0.000 0.408 30 E N 4.579 124.851 120.200 0.119 0.000 2.344 30 E HA 0.053 4.396 4.350 -0.011 0.000 0.270 30 E C 0.614 177.141 176.600 -0.122 0.000 1.021 30 E CA 0.098 56.361 56.400 -0.228 0.000 0.887 30 E CB 0.490 30.043 29.700 -0.246 0.000 0.997 30 E HN 0.681 nan 8.360 nan 0.000 0.429 31 I N 1.838 122.330 120.570 -0.130 0.000 4.310 31 I HA 0.399 4.562 4.170 -0.011 0.000 0.328 31 I C -0.971 175.164 176.117 0.029 0.000 1.406 31 I CA -0.663 60.618 61.300 -0.031 0.000 1.174 31 I CB 0.491 38.490 38.000 -0.000 0.000 1.279 31 I HN 0.456 nan 8.210 nan 0.000 0.471 32 Y N 0.364 120.516 120.300 -0.247 0.000 2.598 32 Y HA 0.608 5.151 4.550 -0.012 0.000 0.333 32 Y C -1.709 173.958 175.900 -0.387 0.000 1.196 32 Y CA -0.651 57.255 58.100 -0.322 0.000 1.145 32 Y CB 1.462 39.657 38.460 -0.442 0.000 1.349 32 Y HN 0.057 nan 8.280 nan 0.000 0.469 33 S N 2.891 118.022 115.700 -0.948 0.000 2.556 33 S HA 0.916 5.380 4.470 -0.011 0.000 0.271 33 S C -1.543 172.584 174.600 -0.788 0.000 1.135 33 S CA 0.214 58.034 58.200 -0.633 0.000 0.858 33 S CB 1.375 64.368 63.200 -0.344 0.000 1.114 33 S HN 1.503 nan 8.310 nan 0.000 0.468 34 S N 1.439 116.891 115.700 -0.412 0.000 2.643 34 S HA 0.892 5.355 4.470 -0.011 0.000 0.266 34 S C -0.240 174.313 174.600 -0.078 0.000 1.130 34 S CA -0.096 57.949 58.200 -0.260 0.000 0.817 34 S CB 0.555 63.618 63.200 -0.228 0.000 1.107 34 S HN 2.376 nan 8.310 nan 0.000 0.471 35 G N 0.020 108.812 108.800 -0.014 0.000 2.428 35 G HA2 0.388 4.342 3.960 -0.011 0.000 0.681 35 G HA3 0.388 4.342 3.960 -0.011 0.000 0.681 35 G C -1.815 173.116 174.900 0.053 0.000 1.340 35 G CA -0.012 45.110 45.100 0.037 0.000 0.915 35 G HN 1.472 nan 8.290 nan 0.000 0.645 36 D N -0.140 120.312 120.400 0.086 0.000 2.251 36 D HA 0.145 4.778 4.640 -0.011 0.000 0.210 36 D C 0.831 177.203 176.300 0.118 0.000 1.304 36 D CA -0.367 53.694 54.000 0.103 0.000 0.912 36 D CB 0.945 41.837 40.800 0.153 0.000 1.553 36 D HN 0.540 nan 8.370 nan 0.000 0.526 37 K N 1.286 121.734 120.400 0.081 0.000 2.152 37 K HA -0.143 4.170 4.320 -0.011 0.000 0.206 37 K C 1.518 178.173 176.600 0.093 0.000 1.048 37 K CA 1.920 58.252 56.287 0.075 0.000 0.933 37 K CB 0.056 32.588 32.500 0.053 0.000 0.721 37 K HN 0.503 nan 8.250 nan 0.000 0.447 38 T N -1.983 112.628 114.554 0.095 0.000 3.007 38 T HA -0.113 4.230 4.350 -0.011 0.000 0.270 38 T C 1.177 175.994 174.700 0.195 0.000 1.107 38 T CA 0.507 62.665 62.100 0.097 0.000 1.118 38 T CB -0.119 68.775 68.868 0.044 0.000 0.889 38 T HN 0.149 nan 8.240 nan 0.000 0.506 39 F N 1.478 121.432 119.950 0.007 0.000 2.654 39 F HA 0.521 5.041 4.527 -0.011 0.000 0.303 39 F C 0.871 176.679 175.800 0.014 0.000 1.099 39 F CA -1.795 56.211 58.000 0.009 0.000 1.270 39 F CB -0.336 38.668 39.000 0.006 0.000 1.024 39 F HN 0.145 nan 8.300 nan 0.000 0.548 40 S N 1.393 117.166 115.700 0.122 0.000 3.631 40 S HA -0.202 4.261 4.470 -0.011 0.000 0.366 40 S C -0.228 174.362 174.600 -0.018 0.000 0.993 40 S CA 0.441 58.659 58.200 0.029 0.000 1.167 40 S CB -1.743 61.456 63.200 -0.002 0.000 0.909 40 S HN 0.295 nan 8.310 nan 0.000 0.478 41 L N 1.461 122.698 121.223 0.023 0.000 2.343 41 L HA 0.385 4.718 4.340 -0.011 0.000 0.278 41 L C 0.497 177.396 176.870 0.048 0.000 0.996 41 L CA -0.509 54.339 54.840 0.013 0.000 0.831 41 L CB 1.900 43.973 42.059 0.024 0.000 1.232 41 L HN 0.130 nan 8.230 nan 0.000 0.413 42 S N 2.619 118.349 115.700 0.050 0.000 2.558 42 S HA 0.112 4.575 4.470 -0.011 0.000 0.288 42 S C 0.095 174.743 174.600 0.080 0.000 1.318 42 S CA -0.270 57.971 58.200 0.068 0.000 1.056 42 S CB 0.430 63.675 63.200 0.076 0.000 0.853 42 S HN 0.388 nan 8.310 nan 0.000 0.505 43 K N 2.701 123.151 120.400 0.082 0.000 2.295 43 K HA 0.219 4.532 4.320 -0.011 0.000 0.270 43 K C 0.270 176.941 176.600 0.119 0.000 1.011 43 K CA -0.090 56.246 56.287 0.081 0.000 0.953 43 K CB 0.419 32.965 32.500 0.077 0.000 0.956 43 K HN 0.761 nan 8.250 nan 0.000 0.477 44 E N 1.363 121.629 120.200 0.110 0.000 2.392 44 E HA 0.442 4.786 4.350 -0.011 0.000 0.279 44 E C -1.428 175.250 176.600 0.131 0.000 0.964 44 E CA -1.176 55.338 56.400 0.191 0.000 0.777 44 E CB 2.005 31.865 29.700 0.266 0.000 1.249 44 E HN 0.285 nan 8.360 nan 0.000 0.449 45 K N 1.621 122.187 120.400 0.277 0.000 2.523 45 K HA 0.434 4.747 4.320 -0.011 0.000 0.257 45 K C -1.376 175.511 176.600 0.479 0.000 0.932 45 K CA -0.620 55.753 56.287 0.142 0.000 0.812 45 K CB 2.074 34.613 32.500 0.066 0.000 1.326 45 K HN 0.421 nan 8.250 nan 0.000 0.433 46 F N 2.295 122.286 119.950 0.068 0.000 2.443 46 F HA 0.543 5.063 4.527 -0.011 0.000 0.335 46 F C -0.156 175.584 175.800 -0.100 0.000 1.104 46 F CA -1.097 57.029 58.000 0.209 0.000 1.013 46 F CB 1.073 40.217 39.000 0.240 0.000 1.136 46 F HN 0.295 nan 8.300 nan 0.000 0.470 47 F N 1.876 122.076 119.950 0.417 0.000 2.631 47 F HA 0.597 5.118 4.527 -0.010 0.000 0.328 47 F C -0.668 175.264 175.800 0.220 0.000 1.067 47 F CA -1.050 57.103 58.000 0.256 0.000 0.969 47 F CB 1.659 40.779 39.000 0.199 0.000 1.332 47 F HN 0.148 nan 8.300 nan 0.000 0.490 48 L N 2.863 124.291 121.223 0.343 0.000 2.325 48 L HA 0.584 4.917 4.340 -0.011 0.000 0.281 48 L C -1.178 175.798 176.870 0.176 0.000 1.004 48 L CA -0.375 54.599 54.840 0.222 0.000 0.823 48 L CB 1.445 43.586 42.059 0.136 0.000 1.236 48 L HN 0.477 nan 8.230 nan 0.000 0.415 49 I N 3.994 124.642 120.570 0.129 0.000 2.439 49 I HA 0.335 4.498 4.170 -0.011 0.000 0.283 49 I C 0.706 176.848 176.117 0.042 0.000 1.023 49 I CA -0.584 60.724 61.300 0.013 0.000 1.100 49 I CB 1.854 39.743 38.000 -0.186 0.000 1.238 49 I HN 0.790 nan 8.210 nan 0.000 0.445 50 A N 4.673 127.518 122.820 0.040 0.000 2.704 50 A HA -0.110 4.204 4.320 -0.011 0.000 0.299 50 A C 1.449 179.094 177.584 0.102 0.000 1.507 50 A CA 1.090 53.173 52.037 0.076 0.000 0.776 50 A CB -1.819 17.240 19.000 0.099 0.000 1.027 50 A HN 1.893 nan 8.150 nan 0.000 0.475 51 G N -3.007 105.851 108.800 0.096 0.000 2.179 51 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.260 51 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.260 51 G C 0.110 175.087 174.900 0.128 0.000 0.977 51 G CA 0.575 45.733 45.100 0.098 0.000 0.641 51 G HN 1.471 nan 8.290 nan 0.000 0.533 52 L N -0.766 120.554 121.223 0.161 0.000 2.343 52 L HA 0.590 4.923 4.340 -0.011 0.000 0.275 52 L C 0.409 177.446 176.870 0.278 0.000 1.056 52 L CA -1.272 53.686 54.840 0.197 0.000 0.804 52 L CB 1.049 43.228 42.059 0.200 0.000 1.203 52 L HN 0.168 nan 8.230 nan 0.000 0.440 53 W N 5.428 126.768 121.300 0.067 0.000 2.357 53 W HA 0.404 5.058 4.660 -0.010 0.000 0.317 53 W C -1.200 175.363 176.519 0.073 0.000 1.101 53 W CA -1.068 56.310 57.345 0.055 0.000 1.380 53 W CB 0.365 29.827 29.460 0.004 0.000 1.266 53 W HN 0.134 nan 8.180 nan 0.000 0.419 54 I N 7.670 128.500 120.570 0.434 0.000 2.339 54 I HA 0.147 4.310 4.170 -0.011 0.000 0.290 54 I C 0.210 176.545 176.117 0.364 0.000 0.994 54 I CA -1.024 60.438 61.300 0.270 0.000 1.191 54 I CB 0.490 38.639 38.000 0.249 0.000 1.343 54 I HN 0.353 nan 8.210 nan 0.000 0.458 55 C N 8.094 127.480 119.300 0.142 0.000 2.376 55 C HA 0.730 5.183 4.460 -0.011 0.000 0.335 55 C C -0.373 174.804 174.990 0.312 0.000 1.229 55 C CA -0.366 58.804 59.018 0.253 0.000 1.867 55 C CB 0.502 28.208 27.740 -0.056 0.000 2.319 55 C HN 0.600 nan 8.230 nan 0.000 0.515 56 I N 6.381 127.226 120.570 0.458 0.000 2.533 56 I HA 0.432 4.596 4.170 -0.011 0.000 0.290 56 I C -0.296 176.025 176.117 0.341 0.000 1.056 56 I CA -0.376 61.138 61.300 0.357 0.000 1.057 56 I CB 1.485 39.722 38.000 0.395 0.000 1.240 56 I HN 0.787 nan 8.210 nan 0.000 0.423 57 M N 5.128 124.881 119.600 0.255 0.000 2.321 57 M HA 0.402 4.875 4.480 -0.011 0.000 0.315 57 M C -0.466 175.944 176.300 0.184 0.000 1.052 57 M CA -0.526 54.904 55.300 0.218 0.000 0.936 57 M CB 2.338 35.049 32.600 0.185 0.000 1.639 57 M HN 0.627 nan 8.290 nan 0.000 0.433 58 E N 2.821 123.118 120.200 0.162 0.000 2.316 58 E HA 0.592 4.935 4.350 -0.011 0.000 0.275 58 E C -0.661 176.006 176.600 0.111 0.000 1.029 58 E CA -0.081 56.402 56.400 0.137 0.000 0.871 58 E CB 0.960 30.731 29.700 0.120 0.000 1.022 58 E HN 0.868 nan 8.360 nan 0.000 0.418 59 G N 2.792 111.654 108.800 0.103 0.000 2.576 59 G HA2 0.093 4.046 3.960 -0.011 0.000 0.290 59 G HA3 0.093 4.046 3.960 -0.011 0.000 0.290 59 G C -0.757 174.186 174.900 0.071 0.000 1.442 59 G CA -0.600 44.549 45.100 0.082 0.000 0.792 59 G HN 0.534 nan 8.290 nan 0.000 0.491 60 D N 0.212 120.644 120.400 0.054 0.000 2.358 60 D HA 0.157 4.790 4.640 -0.011 0.000 0.224 60 D C 0.661 176.983 176.300 0.036 0.000 1.123 60 D CA 0.295 54.320 54.000 0.042 0.000 0.833 60 D CB 1.021 41.839 40.800 0.031 0.000 0.946 60 D HN 0.190 nan 8.370 nan 0.000 0.505 61 S N 1.007 116.734 115.700 0.045 0.000 2.465 61 S HA 0.361 4.824 4.470 -0.011 0.000 0.279 61 S C -0.544 174.076 174.600 0.033 0.000 1.201 61 S CA -0.595 57.627 58.200 0.037 0.000 1.053 61 S CB 0.366 63.592 63.200 0.045 0.000 0.953 61 S HN 0.106 nan 8.310 nan 0.000 0.488 62 L N 5.162 126.392 121.223 0.012 0.000 2.356 62 L HA 0.600 4.933 4.340 -0.011 0.000 0.277 62 L C -0.407 176.450 176.870 -0.020 0.000 0.996 62 L CA -0.326 54.506 54.840 -0.013 0.000 0.822 62 L CB 1.906 43.951 42.059 -0.024 0.000 1.256 62 L HN 0.662 nan 8.230 nan 0.000 0.413 63 Q N 2.870 122.649 119.800 -0.034 0.000 2.259 63 Q HA 0.316 4.649 4.340 -0.011 0.000 0.246 63 Q C -0.547 175.429 176.000 -0.040 0.000 0.920 63 Q CA -0.341 55.447 55.803 -0.024 0.000 0.895 63 Q CB 0.997 29.729 28.738 -0.009 0.000 1.220 63 Q HN 0.622 nan 8.270 nan 0.000 0.439 64 E N 3.060 123.246 120.200 -0.023 0.000 2.392 64 E HA 0.121 4.465 4.350 -0.011 0.000 0.259 64 E C -0.779 175.814 176.600 -0.012 0.000 1.108 64 E CA -0.223 56.162 56.400 -0.025 0.000 0.916 64 E CB 0.527 30.219 29.700 -0.014 0.000 0.989 64 E HN 0.555 nan 8.360 nan 0.000 0.432 65 R N 0.464 120.955 120.500 -0.014 0.000 2.537 65 R HA 0.222 4.555 4.340 -0.011 0.000 0.280 65 R C 0.284 176.633 176.300 0.080 0.000 1.058 65 R CA 0.634 56.760 56.100 0.043 0.000 1.057 65 R CB 0.433 30.737 30.300 0.007 0.000 0.973 65 R HN 0.852 nan 8.270 nan 0.000 0.438 66 T N -1.667 112.963 114.554 0.128 0.000 2.731 66 T HA 0.086 4.429 4.350 -0.011 0.000 0.300 66 T C -0.326 174.499 174.700 0.208 0.000 1.283 66 T CA -0.747 61.431 62.100 0.129 0.000 1.005 66 T CB 0.586 69.504 68.868 0.083 0.000 1.420 66 T HN 0.516 nan 8.240 nan 0.000 0.503 67 Y N 1.130 121.452 120.300 0.036 0.000 2.490 67 Y HA 0.384 4.930 4.550 -0.006 0.000 0.281 67 Y C 0.649 176.636 175.900 0.144 0.000 1.174 67 Y CA -1.186 56.954 58.100 0.065 0.000 1.295 67 Y CB -0.624 37.855 38.460 0.033 0.000 1.062 67 Y HN 0.508 nan 8.280 nan 0.000 0.522 68 N N 2.847 121.567 118.700 0.032 0.000 2.468 68 N HA 0.017 4.750 4.740 -0.011 0.000 0.265 68 N C -0.388 175.057 175.510 -0.108 0.000 1.199 68 N CA 0.668 53.645 53.050 -0.122 0.000 0.928 68 N CB 0.142 38.580 38.487 -0.081 0.000 1.059 68 N HN 0.505 nan 8.380 nan 0.000 0.467 69 H N 0.106 119.001 119.070 -0.291 0.000 2.990 69 H HA 0.511 5.059 4.556 -0.013 0.000 0.343 69 H C -1.033 174.102 175.328 -0.322 0.000 1.270 69 H CA -0.794 55.075 56.048 -0.299 0.000 1.118 69 H CB 1.147 30.761 29.762 -0.246 0.000 1.861 69 H HN 0.216 nan 8.280 nan 0.000 0.544 70 I N 1.276 121.713 120.570 -0.221 0.000 2.406 70 I HA 0.522 4.685 4.170 -0.011 0.000 0.290 70 I C -0.293 175.689 176.117 -0.225 0.000 0.999 70 I CA -0.823 60.286 61.300 -0.318 0.000 1.124 70 I CB 1.722 39.493 38.000 -0.381 0.000 1.289 70 I HN 0.723 nan 8.210 nan 0.000 0.441 71 A N 6.743 129.393 122.820 -0.285 0.000 2.318 71 A HA 0.797 5.110 4.320 -0.011 0.000 0.317 71 A C -1.105 176.285 177.584 -0.324 0.000 1.159 71 A CA -0.312 51.613 52.037 -0.186 0.000 0.799 71 A CB 0.545 19.496 19.000 -0.082 0.000 1.194 71 A HN 0.546 nan 8.150 nan 0.000 0.479 72 F N 0.482 120.443 119.950 0.017 0.000 2.425 72 F HA 0.510 5.030 4.527 -0.012 0.000 0.331 72 F C 0.665 176.472 175.800 0.011 0.000 1.085 72 F CA -0.354 57.645 58.000 -0.001 0.000 1.028 72 F CB 1.831 40.822 39.000 -0.016 0.000 1.177 72 F HN 0.613 nan 8.300 nan 0.000 0.487 73 Q N 3.896 123.815 119.800 0.198 0.000 2.267 73 Q HA 0.598 4.931 4.340 -0.011 0.000 0.255 73 Q C -0.898 175.147 176.000 0.075 0.000 0.923 73 Q CA -0.176 55.693 55.803 0.110 0.000 0.925 73 Q CB 0.808 29.597 28.738 0.085 0.000 1.195 73 Q HN 0.570 nan 8.270 nan 0.000 0.417 74 I N -0.868 119.720 120.570 0.029 0.000 3.343 74 I HA 0.582 4.745 4.170 -0.011 0.000 0.315 74 I C -0.877 175.252 176.117 0.019 0.000 1.153 74 I CA -1.410 59.911 61.300 0.036 0.000 0.952 74 I CB 1.918 39.929 38.000 0.018 0.000 1.287 74 I HN 0.292 nan 8.210 nan 0.000 0.472 75 Q N 1.183 121.014 119.800 0.052 0.000 2.222 75 Q HA 0.308 4.641 4.340 -0.011 0.000 0.252 75 Q C 0.900 176.914 176.000 0.023 0.000 0.926 75 Q CA -0.069 55.749 55.803 0.026 0.000 0.899 75 Q CB 1.900 30.660 28.738 0.036 0.000 1.250 75 Q HN 0.882 nan 8.270 nan 0.000 0.441 76 S N 0.963 116.661 115.700 -0.002 0.000 2.440 76 S HA -0.189 4.275 4.470 -0.011 0.000 0.238 76 S C 0.962 175.572 174.600 0.018 0.000 1.010 76 S CA 1.396 59.596 58.200 0.000 0.000 0.972 76 S CB 0.038 63.232 63.200 -0.010 0.000 0.774 76 S HN 0.547 nan 8.310 nan 0.000 0.501 77 E N 1.724 121.936 120.200 0.020 0.000 2.208 77 E HA -0.019 4.324 4.350 -0.011 0.000 0.193 77 E C 1.856 178.470 176.600 0.023 0.000 0.988 77 E CA 1.127 57.537 56.400 0.017 0.000 0.828 77 E CB -0.218 29.488 29.700 0.010 0.000 0.763 77 E HN 0.778 nan 8.360 nan 0.000 0.478 78 E N 0.199 120.431 120.200 0.053 0.000 2.442 78 E HA -0.002 4.341 4.350 -0.011 0.000 0.195 78 E C 1.710 178.384 176.600 0.123 0.000 1.030 78 E CA 0.135 56.580 56.400 0.074 0.000 0.869 78 E CB 0.264 30.067 29.700 0.170 0.000 0.857 78 E HN 0.036 nan 8.360 nan 0.000 0.505 79 V N 2.458 122.435 119.914 0.105 0.000 2.278 79 V HA -0.321 3.792 4.120 -0.011 0.000 0.251 79 V C 1.772 177.911 176.094 0.075 0.000 1.062 79 V CA 2.226 64.587 62.300 0.103 0.000 1.038 79 V CB -0.411 31.449 31.823 0.062 0.000 0.646 79 V HN 0.265 nan 8.190 nan 0.000 0.447 80 D N -0.525 119.895 120.400 0.033 0.000 2.117 80 D HA -0.136 4.497 4.640 -0.011 0.000 0.198 80 D C 2.241 178.527 176.300 -0.025 0.000 0.982 80 D CA 1.175 55.179 54.000 0.006 0.000 0.828 80 D CB -0.198 40.600 40.800 -0.004 0.000 0.967 80 D HN 0.582 nan 8.370 nan 0.000 0.464 81 E N -0.292 119.872 120.200 -0.060 0.000 2.106 81 E HA -0.160 4.183 4.350 -0.011 0.000 0.192 81 E C 2.011 178.485 176.600 -0.210 0.000 0.984 81 E CA 0.638 56.944 56.400 -0.156 0.000 0.806 81 E CB -0.169 29.391 29.700 -0.232 0.000 0.750 81 E HN 0.447 nan 8.360 nan 0.000 0.458 82 Y N 0.979 121.226 120.300 -0.089 0.000 2.314 82 Y HA -0.143 4.400 4.550 -0.011 0.000 0.293 82 Y C 2.699 178.496 175.900 -0.173 0.000 1.129 82 Y CA 1.214 59.230 58.100 -0.141 0.000 1.201 82 Y CB 0.013 38.401 38.460 -0.120 0.000 0.999 82 Y HN 0.005 nan 8.280 nan 0.000 0.541 83 T N -0.474 114.096 114.554 0.026 0.000 2.708 83 T HA -0.232 4.111 4.350 -0.011 0.000 0.266 83 T C 1.669 176.334 174.700 -0.059 0.000 1.037 83 T CA 1.688 63.774 62.100 -0.023 0.000 1.146 83 T CB -0.226 68.645 68.868 0.005 0.000 0.865 83 T HN 0.240 nan 8.240 nan 0.000 0.435 84 E N 1.326 121.489 120.200 -0.062 0.000 2.051 84 E HA -0.104 4.239 4.350 -0.011 0.000 0.192 84 E C 2.321 178.864 176.600 -0.095 0.000 0.991 84 E CA 1.326 57.684 56.400 -0.071 0.000 0.799 84 E CB -0.111 29.545 29.700 -0.074 0.000 0.748 84 E HN 0.401 nan 8.360 nan 0.000 0.449 85 R N -0.106 120.315 120.500 -0.132 0.000 2.081 85 R HA -0.067 4.266 4.340 -0.011 0.000 0.235 85 R C 2.566 178.766 176.300 -0.166 0.000 1.131 85 R CA 1.724 57.732 56.100 -0.153 0.000 0.960 85 R CB -0.487 29.695 30.300 -0.198 0.000 0.856 85 R HN 0.296 nan 8.270 nan 0.000 0.436 86 I N 0.721 121.162 120.570 -0.215 0.000 2.315 86 I HA -0.246 3.917 4.170 -0.011 0.000 0.248 86 I C 2.495 178.530 176.117 -0.136 0.000 1.117 86 I CA 1.136 62.262 61.300 -0.291 0.000 1.404 86 I CB -0.239 37.454 38.000 -0.513 0.000 1.071 86 I HN 0.119 nan 8.210 nan 0.000 0.419 87 K N 1.455 121.801 120.400 -0.090 0.000 2.063 87 K HA -0.174 4.139 4.320 -0.011 0.000 0.208 87 K C 2.170 178.762 176.600 -0.015 0.000 1.048 87 K CA 1.509 57.776 56.287 -0.032 0.000 0.928 87 K CB -0.129 32.356 32.500 -0.025 0.000 0.713 87 K HN 0.305 nan 8.250 nan 0.000 0.442 88 A N 0.624 123.425 122.820 -0.032 0.000 2.019 88 A HA -0.099 4.215 4.320 -0.011 0.000 0.219 88 A C 1.860 179.452 177.584 0.015 0.000 1.164 88 A CA 0.911 52.940 52.037 -0.014 0.000 0.644 88 A CB -0.343 18.636 19.000 -0.034 0.000 0.805 88 A HN 0.259 nan 8.150 nan 0.000 0.449 89 L N -1.355 119.878 121.223 0.017 0.000 2.313 89 L HA 0.034 4.368 4.340 -0.011 0.000 0.214 89 L C 1.956 178.911 176.870 0.141 0.000 1.119 89 L CA 1.784 56.678 54.840 0.090 0.000 0.809 89 L CB -1.518 40.603 42.059 0.104 0.000 0.933 89 L HN 0.672 nan 8.230 nan 0.000 0.449 90 G N 0.037 108.899 108.800 0.104 0.000 2.148 90 G HA2 -0.260 3.694 3.960 -0.011 0.000 0.254 90 G HA3 -0.260 3.694 3.960 -0.011 0.000 0.254 90 G C 0.487 175.484 174.900 0.163 0.000 0.981 90 G CA 0.504 45.677 45.100 0.123 0.000 0.670 90 G HN 0.336 nan 8.290 nan 0.000 0.528 91 V N -2.120 117.895 119.914 0.168 0.000 3.083 91 V HA 0.737 4.850 4.120 -0.011 0.000 0.306 91 V C 0.772 176.986 176.094 0.201 0.000 1.077 91 V CA -0.522 61.882 62.300 0.175 0.000 1.073 91 V CB 1.654 33.561 31.823 0.140 0.000 1.081 91 V HN 0.465 nan 8.190 nan 0.000 0.474 92 E N 1.994 122.339 120.200 0.243 0.000 2.344 92 E HA 0.338 4.682 4.350 -0.011 0.000 0.270 92 E C -0.654 176.169 176.600 0.371 0.000 1.021 92 E CA -0.258 56.316 56.400 0.289 0.000 0.887 92 E CB 0.609 30.492 29.700 0.306 0.000 0.997 92 E HN 0.712 nan 8.360 nan 0.000 0.429 93 M N 3.753 123.518 119.600 0.274 0.000 2.528 93 M HA 0.389 4.862 4.480 -0.011 0.000 0.321 93 M C -0.321 176.104 176.300 0.209 0.000 1.153 93 M CA -0.919 54.537 55.300 0.259 0.000 0.951 93 M CB 2.109 34.816 32.600 0.178 0.000 1.705 93 M HN 0.264 nan 8.290 nan 0.000 0.451 94 K N 1.494 122.007 120.400 0.188 0.000 2.095 94 K HA 0.627 4.940 4.320 -0.011 0.000 0.252 94 K C -2.467 174.195 176.600 0.104 0.000 0.977 94 K CA -1.600 54.759 56.287 0.120 0.000 0.900 94 K CB 0.399 32.922 32.500 0.037 0.000 1.060 94 K HN 0.331 nan 8.250 nan 0.000 0.449 95 P HA -0.009 nan 4.420 nan 0.000 0.273 95 P C -0.558 176.774 177.300 0.054 0.000 1.250 95 P CA -0.441 62.690 63.100 0.051 0.000 0.793 95 P CB 0.421 32.136 31.700 0.024 0.000 1.011 96 E N 1.176 121.411 120.200 0.059 0.000 2.413 96 E HA -0.029 4.314 4.350 -0.011 0.000 0.263 96 E C -0.256 176.365 176.600 0.035 0.000 1.015 96 E CA -0.176 56.267 56.400 0.073 0.000 0.916 96 E CB 0.514 30.252 29.700 0.064 0.000 0.947 96 E HN 0.221 nan 8.360 nan 0.000 0.440 97 R N 3.998 124.526 120.500 0.047 0.000 2.486 97 R HA 0.345 4.679 4.340 -0.011 0.000 0.286 97 R C -2.261 174.048 176.300 0.016 0.000 0.999 97 R CA -1.848 54.244 56.100 -0.013 0.000 0.993 97 R CB 0.876 31.145 30.300 -0.050 0.000 1.084 97 R HN 0.424 nan 8.270 nan 0.000 0.487 98 P HA 0.044 nan 4.420 nan 0.000 0.268 98 P C -1.298 176.018 177.300 0.025 0.000 1.204 98 P CA 0.149 63.251 63.100 0.004 0.000 0.768 98 P CB 0.574 32.264 31.700 -0.017 0.000 0.842 99 R N 1.145 121.668 120.500 0.039 0.000 2.836 99 R HA 0.756 5.089 4.340 -0.011 0.000 0.269 99 R C -0.642 175.685 176.300 0.044 0.000 1.010 99 R CA -1.030 55.102 56.100 0.054 0.000 0.930 99 R CB 0.991 31.339 30.300 0.080 0.000 1.218 99 R HN 0.232 nan 8.270 nan 0.000 0.473 100 V N -1.378 118.564 119.914 0.048 0.000 3.488 100 V HA 0.461 4.574 4.120 -0.011 0.000 0.291 100 V C -0.292 175.828 176.094 0.043 0.000 1.163 100 V CA -1.113 61.211 62.300 0.039 0.000 0.971 100 V CB 1.100 32.944 31.823 0.034 0.000 1.245 100 V HN 0.948 nan 8.190 nan 0.000 0.456 101 Q N 0.366 120.187 119.800 0.036 0.000 2.286 101 Q HA 0.605 4.938 4.340 -0.011 0.000 0.257 101 Q C 0.681 176.706 176.000 0.041 0.000 0.941 101 Q CA -0.017 55.807 55.803 0.036 0.000 0.912 101 Q CB 0.999 29.753 28.738 0.027 0.000 1.192 101 Q HN 1.851 nan 8.270 nan 0.000 0.410 102 G N 2.009 110.837 108.800 0.046 0.000 2.232 102 G HA2 -0.292 3.661 3.960 -0.011 0.000 0.226 102 G HA3 -0.292 3.661 3.960 -0.011 0.000 0.226 102 G C -0.286 174.661 174.900 0.078 0.000 0.996 102 G CA 0.101 45.232 45.100 0.052 0.000 0.626 102 G HN 0.852 nan 8.290 nan 0.000 0.509 103 E N 1.127 121.384 120.200 0.095 0.000 2.081 103 E HA 0.592 4.936 4.350 -0.011 0.000 0.276 103 E C 0.984 177.687 176.600 0.173 0.000 0.950 103 E CA -0.412 56.083 56.400 0.158 0.000 0.776 103 E CB 1.080 30.863 29.700 0.138 0.000 1.094 103 E HN 0.521 nan 8.360 nan 0.000 0.402 104 G N 3.435 112.339 108.800 0.174 0.000 2.518 104 G HA2 -0.019 3.934 3.960 -0.011 0.000 0.284 104 G HA3 -0.019 3.934 3.960 -0.011 0.000 0.284 104 G C 0.154 175.123 174.900 0.114 0.000 1.362 104 G CA -0.716 44.421 45.100 0.062 0.000 1.065 104 G HN 0.513 nan 8.290 nan 0.000 0.561 105 R N -0.811 119.713 120.500 0.040 0.000 2.582 105 R HA 0.473 4.806 4.340 -0.011 0.000 0.271 105 R C -0.533 175.839 176.300 0.119 0.000 1.078 105 R CA -0.012 56.137 56.100 0.082 0.000 1.127 105 R CB 1.000 31.328 30.300 0.048 0.000 1.038 105 R HN 0.358 nan 8.270 nan 0.000 0.500 106 S N 0.822 116.615 115.700 0.156 0.000 2.588 106 S HA 0.592 5.055 4.470 -0.011 0.000 0.275 106 S C -0.627 174.038 174.600 0.109 0.000 1.130 106 S CA -0.697 57.578 58.200 0.125 0.000 0.855 106 S CB 1.894 65.159 63.200 0.108 0.000 1.116 106 S HN 0.415 nan 8.310 nan 0.000 0.472 107 I N 2.252 122.848 120.570 0.044 0.000 2.478 107 I HA 0.406 4.569 4.170 -0.011 0.000 0.287 107 I C -1.632 174.587 176.117 0.169 0.000 1.042 107 I CA -0.518 60.873 61.300 0.152 0.000 1.067 107 I CB 1.414 39.497 38.000 0.139 0.000 1.233 107 I HN 0.558 nan 8.210 nan 0.000 0.431 108 Y N 6.575 127.007 120.300 0.220 0.000 2.409 108 Y HA 0.706 5.253 4.550 -0.005 0.000 0.339 108 Y C -0.207 175.860 175.900 0.278 0.000 1.033 108 Y CA -0.638 57.548 58.100 0.144 0.000 1.094 108 Y CB 1.762 40.199 38.460 -0.039 0.000 1.210 108 Y HN 0.454 nan 8.280 nan 0.000 0.456 109 F N -0.717 119.301 119.950 0.114 0.000 2.741 109 F HA 0.674 5.194 4.527 -0.011 0.000 0.311 109 F C -2.211 173.634 175.800 0.076 0.000 1.149 109 F CA -1.942 56.105 58.000 0.078 0.000 0.930 109 F CB 1.113 40.206 39.000 0.155 0.000 1.312 109 F HN 0.286 nan 8.300 nan 0.000 0.450 110 Y N 0.884 121.366 120.300 0.305 0.000 2.534 110 Y HA 0.434 4.974 4.550 -0.015 0.000 0.329 110 Y C 0.267 176.221 175.900 0.089 0.000 1.154 110 Y CA -0.429 57.773 58.100 0.169 0.000 1.192 110 Y CB 1.049 39.553 38.460 0.074 0.000 1.275 110 Y HN 0.764 nan 8.280 nan 0.000 0.491 111 D N -0.441 120.024 120.400 0.108 0.000 2.466 111 D HA 0.126 4.759 4.640 -0.011 0.000 0.271 111 D C -0.129 175.810 176.300 -0.601 0.000 1.193 111 D CA -0.149 53.426 54.000 -0.708 0.000 1.103 111 D CB -0.106 40.453 40.800 -0.402 0.000 1.184 111 D HN 0.443 nan 8.370 nan 0.000 0.593 112 F N -1.019 118.834 119.950 -0.162 0.000 2.653 112 F HA 0.322 4.842 4.527 -0.012 0.000 0.304 112 F C 0.565 176.323 175.800 -0.069 0.000 1.092 112 F CA -0.436 57.511 58.000 -0.089 0.000 1.279 112 F CB 0.535 39.486 39.000 -0.081 0.000 1.044 112 F HN -0.048 nan 8.300 nan 0.000 0.564 113 D N 0.370 120.787 120.400 0.029 0.000 2.895 113 D HA 0.071 4.705 4.640 -0.011 0.000 0.350 113 D C -0.234 175.842 176.300 -0.374 0.000 1.389 113 D CA 0.037 53.967 54.000 -0.116 0.000 0.812 113 D CB 0.021 40.795 40.800 -0.043 0.000 1.164 113 D HN 0.018 nan 8.370 nan 0.000 0.455 114 N N 0.934 119.508 118.700 -0.210 0.000 2.708 114 N HA -0.190 4.543 4.740 -0.011 0.000 0.251 114 N C -0.634 174.828 175.510 -0.080 0.000 1.123 114 N CA 0.874 53.828 53.050 -0.160 0.000 0.739 114 N CB -1.934 36.448 38.487 -0.175 0.000 1.113 114 N HN 0.599 nan 8.380 nan 0.000 0.561 115 H N 0.056 119.202 119.070 0.126 0.000 2.652 115 H HA 0.373 4.923 4.556 -0.010 0.000 0.298 115 H C 0.404 175.676 175.328 -0.092 0.000 1.076 115 H CA -0.792 55.226 56.048 -0.051 0.000 1.360 115 H CB 0.931 30.623 29.762 -0.116 0.000 1.421 115 H HN 0.076 nan 8.280 nan 0.000 0.464 116 L N 4.765 125.934 121.223 -0.089 0.000 2.290 116 L HA 0.324 4.657 4.340 -0.011 0.000 0.284 116 L C -1.427 175.180 176.870 -0.438 0.000 1.078 116 L CA 0.124 54.807 54.840 -0.262 0.000 0.815 116 L CB -0.382 41.575 42.059 -0.170 0.000 1.162 116 L HN 0.431 nan 8.230 nan 0.000 0.435 117 F N 3.243 122.995 119.950 -0.330 0.000 2.556 117 F HA 0.597 5.119 4.527 -0.010 0.000 0.327 117 F C 0.026 175.543 175.800 -0.470 0.000 1.059 117 F CA -0.544 57.224 58.000 -0.387 0.000 0.953 117 F CB 1.791 40.452 39.000 -0.566 0.000 1.227 117 F HN 0.525 nan 8.300 nan 0.000 0.478 118 E N 2.498 122.656 120.200 -0.069 0.000 2.290 118 E HA 0.475 4.818 4.350 -0.011 0.000 0.274 118 E C -2.095 174.536 176.600 0.052 0.000 0.889 118 E CA -0.617 55.631 56.400 -0.254 0.000 0.760 118 E CB 1.639 30.891 29.700 -0.746 0.000 1.206 118 E HN 0.641 nan 8.360 nan 0.000 0.419 119 L N 4.390 125.671 121.223 0.096 0.000 2.276 119 L HA 0.371 4.704 4.340 -0.011 0.000 0.286 119 L C -0.611 176.292 176.870 0.055 0.000 1.024 119 L CA -0.892 54.012 54.840 0.107 0.000 0.826 119 L CB 0.877 42.938 42.059 0.004 0.000 1.211 119 L HN 0.585 nan 8.230 nan 0.000 0.422 120 H N 3.037 122.082 119.070 -0.040 0.000 2.476 120 H HA 0.461 5.011 4.556 -0.010 0.000 0.328 120 H C 0.049 175.377 175.328 -0.000 0.000 1.073 120 H CA -0.554 55.470 56.048 -0.041 0.000 1.229 120 H CB 1.918 31.652 29.762 -0.047 0.000 1.432 120 H HN 0.596 nan 8.280 nan 0.000 0.477 121 A N 4.175 126.758 122.820 -0.395 0.000 2.797 121 A HA 0.493 4.807 4.320 -0.011 0.000 0.287 121 A C 0.606 177.922 177.584 -0.446 0.000 1.369 121 A CA 0.328 52.183 52.037 -0.303 0.000 0.968 121 A CB -0.618 18.309 19.000 -0.122 0.000 1.069 121 A HN 0.764 nan 8.150 nan 0.000 0.571 122 G N -1.091 107.168 108.800 -0.901 0.000 2.725 122 G HA2 0.602 4.555 3.960 -0.011 0.000 0.288 122 G HA3 0.602 4.555 3.960 -0.011 0.000 0.288 122 G C -0.432 174.383 174.900 -0.142 0.000 1.399 122 G CA 0.111 44.929 45.100 -0.469 0.000 0.859 122 G HN 0.504 nan 8.290 nan 0.000 0.479 123 T N -1.713 112.858 114.554 0.029 0.000 2.940 123 T HA 0.462 4.805 4.350 -0.011 0.000 0.288 123 T C 1.066 175.828 174.700 0.103 0.000 1.045 123 T CA -0.606 61.540 62.100 0.077 0.000 1.018 123 T CB 1.658 70.546 68.868 0.034 0.000 1.151 123 T HN 0.529 nan 8.240 nan 0.000 0.529 124 L N 0.575 121.841 121.223 0.072 0.000 2.093 124 L HA 0.118 4.451 4.340 -0.011 0.000 0.208 124 L C 2.310 179.203 176.870 0.038 0.000 1.085 124 L CA 1.893 56.763 54.840 0.049 0.000 0.755 124 L CB -1.266 40.808 42.059 0.024 0.000 0.904 124 L HN 0.764 nan 8.230 nan 0.000 0.435 125 E N 0.346 120.565 120.200 0.032 0.000 2.038 125 E HA -0.235 4.108 4.350 -0.011 0.000 0.195 125 E C 2.114 178.731 176.600 0.028 0.000 1.000 125 E CA 1.887 58.301 56.400 0.024 0.000 0.803 125 E CB -0.291 29.421 29.700 0.019 0.000 0.750 125 E HN 0.612 nan 8.360 nan 0.000 0.448 126 E N -0.106 120.115 120.200 0.034 0.000 2.077 126 E HA -0.217 4.126 4.350 -0.011 0.000 0.193 126 E C 2.133 178.759 176.600 0.043 0.000 0.989 126 E CA 1.156 57.577 56.400 0.035 0.000 0.800 126 E CB -0.096 29.625 29.700 0.034 0.000 0.746 126 E HN -0.041 nan 8.360 nan 0.000 0.452 127 R N 1.311 121.846 120.500 0.058 0.000 2.081 127 R HA -0.068 4.265 4.340 -0.011 0.000 0.235 127 R C 1.786 178.108 176.300 0.037 0.000 1.131 127 R CA 1.324 57.458 56.100 0.057 0.000 0.960 127 R CB -0.382 29.958 30.300 0.066 0.000 0.856 127 R HN 0.177 nan 8.270 nan 0.000 0.436 128 L N 0.117 121.358 121.223 0.029 0.000 2.591 128 L HA 0.170 4.503 4.340 -0.011 0.000 0.228 128 L C 2.430 179.310 176.870 0.018 0.000 1.133 128 L CA 0.687 55.539 54.840 0.020 0.000 0.880 128 L CB -0.388 41.679 42.059 0.014 0.000 1.033 128 L HN 0.290 nan 8.230 nan 0.000 0.450 129 K N 0.298 120.710 120.400 0.021 0.000 2.103 129 K HA -0.090 4.223 4.320 -0.011 0.000 0.204 129 K C 2.093 178.702 176.600 0.016 0.000 1.052 129 K CA 0.636 56.933 56.287 0.017 0.000 0.945 129 K CB -0.307 32.204 32.500 0.018 0.000 0.722 129 K HN 0.139 nan 8.250 nan 0.000 0.443 130 R N -0.645 119.866 120.500 0.019 0.000 2.235 130 R HA -0.134 4.199 4.340 -0.011 0.000 0.222 130 R C 2.152 178.460 176.300 0.013 0.000 1.095 130 R CA 1.900 58.010 56.100 0.017 0.000 0.863 130 R CB -1.719 28.593 30.300 0.020 0.000 0.824 130 R HN 0.646 nan 8.270 nan 0.000 0.432 131 Y N 0.000 120.308 120.300 0.013 0.000 2.660 131 Y HA 0.000 4.543 4.550 -0.011 0.000 0.201 131 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 131 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758