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 1w6z_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.670 176.600 0.117 0.000 0.988 1 K CA 0.000 56.310 56.287 0.038 0.000 0.838 1 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 2 V N 5.428 125.388 119.914 0.076 0.000 2.318 2 V HA 0.383 4.503 4.120 0.001 0.000 0.271 2 V C -0.186 175.994 176.094 0.143 0.000 1.030 2 V CA -0.488 61.910 62.300 0.162 0.000 0.844 2 V CB 0.009 31.907 31.823 0.126 0.000 1.015 2 V HN 0.543 nan 8.190 nan 0.000 0.460 3 F N 2.743 122.731 119.950 0.064 0.000 2.450 3 F HA 0.535 5.062 4.527 0.001 0.000 0.339 3 F C 1.335 177.114 175.800 -0.036 0.000 1.146 3 F CA 0.554 58.540 58.000 -0.024 0.000 1.267 3 F CB 0.759 39.682 39.000 -0.127 0.000 1.178 3 F HN 0.535 nan 8.300 nan 0.000 0.585 4 G N 1.874 110.738 108.800 0.107 0.000 2.537 4 G HA2 0.218 4.179 3.960 0.001 0.000 0.273 4 G HA3 0.218 4.179 3.960 0.001 0.000 0.273 4 G C 0.786 175.619 174.900 -0.111 0.000 1.189 4 G CA -0.581 44.555 45.100 0.060 0.000 0.881 4 G HN 0.765 nan 8.290 nan 0.000 0.535 5 R N -0.194 120.268 120.500 -0.064 0.000 2.097 5 R HA -0.146 4.194 4.340 0.001 0.000 0.236 5 R C 2.387 178.603 176.300 -0.140 0.000 1.135 5 R CA 2.283 58.276 56.100 -0.179 0.000 0.934 5 R CB -0.736 29.687 30.300 0.204 0.000 0.846 5 R HN 0.527 nan 8.270 nan 0.000 0.431 6 c N 0.614 119.202 118.600 -0.019 0.000 2.432 6 c HA -0.020 4.550 4.570 0.001 0.000 0.280 6 c C 2.502 176.590 174.090 -0.005 0.000 1.353 6 c CA 0.706 57.034 56.329 -0.003 0.000 1.766 6 c CB -0.818 41.704 42.510 0.019 0.000 1.924 6 c HN 0.658 nan 8.230 nan 0.000 0.509 7 E N 0.559 120.768 120.200 0.015 0.000 2.106 7 E HA -0.197 4.154 4.350 0.001 0.000 0.192 7 E C 2.030 178.733 176.600 0.173 0.000 0.984 7 E CA 0.869 57.328 56.400 0.097 0.000 0.806 7 E CB -0.108 29.654 29.700 0.103 0.000 0.750 7 E HN 0.518 nan 8.360 nan 0.000 0.458 8 L N 0.641 121.874 121.223 0.017 0.000 2.109 8 L HA 0.071 4.412 4.340 0.001 0.000 0.207 8 L C 2.213 178.957 176.870 -0.211 0.000 1.086 8 L CA 1.825 56.505 54.840 -0.267 0.000 0.760 8 L CB -0.533 41.148 42.059 -0.631 0.000 0.910 8 L HN 0.153 nan 8.230 nan 0.000 0.437 9 A N -0.270 122.468 122.820 -0.137 0.000 1.902 9 A HA -0.130 4.190 4.320 0.001 0.000 0.217 9 A C 2.455 180.012 177.584 -0.045 0.000 1.181 9 A CA 1.826 53.824 52.037 -0.065 0.000 0.623 9 A CB -1.141 17.855 19.000 -0.007 0.000 0.818 9 A HN 0.547 nan 8.150 nan 0.000 0.443 10 A N -0.220 122.586 122.820 -0.024 0.000 1.902 10 A HA 0.174 4.494 4.320 0.001 0.000 0.217 10 A C 2.509 180.076 177.584 -0.029 0.000 1.181 10 A CA 2.086 54.114 52.037 -0.015 0.000 0.623 10 A CB -1.001 18.002 19.000 0.006 0.000 0.818 10 A HN 1.041 nan 8.150 nan 0.000 0.443 11 A N -0.451 122.366 122.820 -0.004 0.000 1.877 11 A HA -0.123 4.198 4.320 0.001 0.000 0.216 11 A C 2.272 179.851 177.584 -0.009 0.000 1.186 11 A CA 1.837 53.886 52.037 0.020 0.000 0.620 11 A CB -0.564 18.481 19.000 0.075 0.000 0.822 11 A HN 0.526 nan 8.150 nan 0.000 0.443 12 M N -0.828 118.717 119.600 -0.091 0.000 2.117 12 M HA -0.165 4.316 4.480 0.001 0.000 0.262 12 M C 2.296 178.523 176.300 -0.121 0.000 1.065 12 M CA 2.062 57.281 55.300 -0.135 0.000 1.114 12 M CB -0.324 32.162 32.600 -0.190 0.000 1.361 12 M HN 0.483 nan 8.290 nan 0.000 0.408 13 K N 0.600 120.946 120.400 -0.090 0.000 2.026 13 K HA -0.204 4.116 4.320 0.001 0.000 0.208 13 K C 2.131 178.673 176.600 -0.097 0.000 1.048 13 K CA 1.504 57.748 56.287 -0.072 0.000 0.929 13 K CB -0.118 32.358 32.500 -0.040 0.000 0.713 13 K HN 0.151 nan 8.250 nan 0.000 0.439 14 R N -0.247 120.170 120.500 -0.139 0.000 2.105 14 R HA -0.154 4.187 4.340 0.001 0.000 0.239 14 R C 1.538 177.661 176.300 -0.294 0.000 1.135 14 R CA 1.635 57.600 56.100 -0.225 0.000 0.967 14 R CB -0.163 29.952 30.300 -0.309 0.000 0.861 14 R HN 0.384 nan 8.270 nan 0.000 0.442 15 H N -1.111 117.890 119.070 -0.115 0.000 2.543 15 H HA 0.142 4.699 4.556 0.001 0.000 0.269 15 H C 0.909 176.129 175.328 -0.180 0.000 1.005 15 H CA 0.879 56.839 56.048 -0.147 0.000 1.146 15 H CB 0.617 30.269 29.762 -0.183 0.000 1.353 15 H HN 0.593 nan 8.280 nan 0.000 0.595 16 G N 0.947 109.701 108.800 -0.076 0.000 2.143 16 G HA2 -0.271 3.690 3.960 0.001 0.000 0.248 16 G HA3 -0.271 3.690 3.960 0.001 0.000 0.248 16 G C 1.152 175.974 174.900 -0.129 0.000 0.991 16 G CA 0.403 45.461 45.100 -0.070 0.000 0.689 16 G HN 0.449 nan 8.290 nan 0.000 0.522 17 L N 0.834 121.897 121.223 -0.268 0.000 2.313 17 L HA 0.099 4.439 4.340 0.001 0.000 0.214 17 L C 1.332 178.040 176.870 -0.270 0.000 1.119 17 L CA 0.831 55.357 54.840 -0.524 0.000 0.809 17 L CB -0.278 41.230 42.059 -0.919 0.000 0.933 17 L HN 0.544 nan 8.230 nan 0.000 0.449 18 D N 0.577 120.931 120.400 -0.077 0.000 2.412 18 D HA -0.118 4.522 4.640 0.001 0.000 0.257 18 D C 0.148 176.539 176.300 0.151 0.000 1.217 18 D CA 0.194 54.244 54.000 0.083 0.000 0.897 18 D CB 0.434 41.268 40.800 0.056 0.000 1.132 18 D HN 0.115 nan 8.370 nan 0.000 0.493 19 N N 0.369 119.222 118.700 0.255 0.000 2.878 19 N HA -0.257 4.484 4.740 0.001 0.000 0.247 19 N C -0.542 175.106 175.510 0.231 0.000 1.021 19 N CA 0.379 53.556 53.050 0.212 0.000 0.873 19 N CB -2.065 36.487 38.487 0.110 0.000 1.128 19 N HN 0.665 nan 8.380 nan 0.000 0.571 20 Y N 2.587 123.008 120.300 0.202 0.000 2.544 20 Y HA 0.094 4.645 4.550 0.001 0.000 0.330 20 Y C 1.441 177.538 175.900 0.328 0.000 1.136 20 Y CA 0.530 58.729 58.100 0.165 0.000 1.417 20 Y CB 0.451 38.911 38.460 0.001 0.000 1.229 20 Y HN 0.035 nan 8.280 nan 0.000 0.532 21 R N 3.729 124.085 120.500 -0.241 0.000 3.875 21 R HA -0.213 4.127 4.340 0.001 0.000 0.321 21 R C 0.975 177.296 176.300 0.035 0.000 1.196 21 R CA 1.051 57.131 56.100 -0.035 0.000 0.868 21 R CB -2.072 28.373 30.300 0.242 0.000 1.333 21 R HN 1.453 nan 8.270 nan 0.000 0.522 22 G N -1.335 107.461 108.800 -0.007 0.000 2.157 22 G HA2 -0.365 3.596 3.960 0.001 0.000 0.248 22 G HA3 -0.365 3.596 3.960 0.001 0.000 0.248 22 G C -0.221 174.559 174.900 -0.201 0.000 0.979 22 G CA 0.438 45.463 45.100 -0.124 0.000 0.650 22 G HN 0.349 nan 8.290 nan 0.000 0.529 23 Y N 2.419 122.794 120.300 0.126 0.000 2.404 23 Y HA 0.514 5.065 4.550 0.002 0.000 0.344 23 Y C 1.281 177.315 175.900 0.224 0.000 0.970 23 Y CA -0.205 57.944 58.100 0.083 0.000 1.180 23 Y CB 1.100 39.471 38.460 -0.147 0.000 1.138 23 Y HN 0.384 nan 8.280 nan 0.000 0.510 24 S N 2.690 118.534 115.700 0.240 0.000 2.566 24 S HA -0.048 4.422 4.470 0.001 0.000 0.280 24 S C 1.227 176.025 174.600 0.331 0.000 1.343 24 S CA -0.746 57.596 58.200 0.238 0.000 1.036 24 S CB 0.718 64.015 63.200 0.162 0.000 0.866 24 S HN 0.772 nan 8.310 nan 0.000 0.526 25 L N 3.311 124.712 121.223 0.296 0.000 2.051 25 L HA -0.004 4.337 4.340 0.001 0.000 0.214 25 L C 2.462 179.494 176.870 0.270 0.000 1.076 25 L CA 2.567 57.587 54.840 0.300 0.000 0.758 25 L CB -1.571 40.587 42.059 0.166 0.000 0.890 25 L HN 1.021 nan 8.230 nan 0.000 0.433 26 G N -1.114 107.826 108.800 0.233 0.000 2.450 26 G HA2 -0.308 3.653 3.960 0.001 0.000 0.220 26 G HA3 -0.308 3.653 3.960 0.001 0.000 0.220 26 G C 1.510 176.526 174.900 0.192 0.000 1.130 26 G CA 0.798 46.054 45.100 0.261 0.000 0.760 26 G HN 0.486 nan 8.290 nan 0.000 0.557 27 N N 0.062 118.854 118.700 0.152 0.000 2.142 27 N HA -0.101 4.639 4.740 0.001 0.000 0.186 27 N C 1.959 177.348 175.510 -0.202 0.000 1.023 27 N CA 1.114 54.200 53.050 0.061 0.000 0.852 27 N CB -0.241 38.248 38.487 0.003 0.000 0.998 27 N HN 0.585 nan 8.380 nan 0.000 0.424 28 W N 0.998 122.242 121.300 -0.094 0.000 2.418 28 W HA -0.003 4.657 4.660 -0.000 0.000 0.292 28 W C 2.321 178.690 176.519 -0.249 0.000 1.213 28 W CA 0.010 57.206 57.345 -0.249 0.000 1.283 28 W CB -0.677 28.645 29.460 -0.230 0.000 1.119 28 W HN -0.198 nan 8.180 nan 0.000 0.542 29 V N -0.392 119.537 119.914 0.024 0.000 2.358 29 V HA -0.331 3.789 4.120 0.001 0.000 0.246 29 V C 2.203 178.070 176.094 -0.378 0.000 1.047 29 V CA 1.735 63.991 62.300 -0.074 0.000 1.035 29 V CB -1.211 30.636 31.823 0.041 0.000 0.658 29 V HN 0.419 nan 8.190 nan 0.000 0.452 30 c N 0.486 118.675 118.600 -0.685 0.000 2.413 30 c HA -0.139 4.431 4.570 0.001 0.000 0.276 30 c C 3.110 176.835 174.090 -0.609 0.000 1.236 30 c CA 1.001 56.609 56.329 -1.203 0.000 1.735 30 c CB -1.219 40.881 42.510 -0.683 0.000 2.031 30 c HN 0.585 nan 8.230 nan 0.000 0.474 31 A N 0.311 122.967 122.820 -0.272 0.000 1.908 31 A HA 0.055 4.376 4.320 0.001 0.000 0.218 31 A C 2.468 179.917 177.584 -0.225 0.000 1.181 31 A CA 2.379 54.306 52.037 -0.183 0.000 0.627 31 A CB -1.181 17.584 19.000 -0.392 0.000 0.818 31 A HN 0.884 nan 8.150 nan 0.000 0.445 32 A N -0.268 122.421 122.820 -0.218 0.000 1.930 32 A HA -0.119 4.202 4.320 0.001 0.000 0.217 32 A C 2.046 179.502 177.584 -0.214 0.000 1.175 32 A CA 2.294 54.272 52.037 -0.099 0.000 0.627 32 A CB -0.389 18.639 19.000 0.046 0.000 0.815 32 A HN 0.488 nan 8.150 nan 0.000 0.443 33 K N -0.494 119.575 120.400 -0.552 0.000 2.009 33 K HA -0.113 4.207 4.320 0.001 0.000 0.210 33 K C 1.259 177.398 176.600 -0.768 0.000 1.049 33 K CA 1.909 57.503 56.287 -1.155 0.000 0.929 33 K CB -0.599 30.893 32.500 -1.680 0.000 0.714 33 K HN 0.357 nan 8.250 nan 0.000 0.440 34 F N 1.133 120.901 119.950 -0.304 0.000 2.615 34 F HA 0.120 4.648 4.527 0.001 0.000 0.297 34 F C 2.036 177.782 175.800 -0.090 0.000 1.124 34 F CA 0.545 58.448 58.000 -0.162 0.000 1.451 34 F CB -0.094 38.837 39.000 -0.115 0.000 1.103 34 F HN 0.087 nan 8.300 nan 0.000 0.569 35 E N -0.296 119.933 120.200 0.049 0.000 2.086 35 E HA -0.043 4.308 4.350 0.001 0.000 0.190 35 E C 1.902 178.528 176.600 0.043 0.000 0.975 35 E CA 1.555 58.003 56.400 0.080 0.000 0.813 35 E CB -0.235 29.522 29.700 0.095 0.000 0.768 35 E HN 0.401 nan 8.360 nan 0.000 0.457 36 S N -0.746 114.948 115.700 -0.010 0.000 2.787 36 S HA 0.101 4.572 4.470 0.001 0.000 0.255 36 S C 0.464 175.044 174.600 -0.033 0.000 1.051 36 S CA 0.137 58.341 58.200 0.006 0.000 1.124 36 S CB 0.215 63.444 63.200 0.050 0.000 1.104 36 S HN 0.062 nan 8.310 nan 0.000 0.623 37 N N 1.195 119.793 118.700 -0.171 0.000 2.725 37 N HA -0.224 4.517 4.740 0.001 0.000 0.249 37 N C -0.384 175.031 175.510 -0.158 0.000 1.103 37 N CA 0.937 53.807 53.050 -0.300 0.000 0.707 37 N CB -2.302 36.108 38.487 -0.128 0.000 1.043 37 N HN 0.562 nan 8.380 nan 0.000 0.553 38 F N -3.831 116.101 119.950 -0.030 0.000 2.914 38 F HA -0.258 4.269 4.527 0.001 0.000 0.304 38 F C 0.791 176.649 175.800 0.097 0.000 0.712 38 F CA 0.686 58.693 58.000 0.012 0.000 1.211 38 F CB -2.136 36.899 39.000 0.058 0.000 1.515 38 F HN 0.414 nan 8.300 nan 0.000 0.350 39 N N 1.071 119.907 118.700 0.227 0.000 2.439 39 N HA 0.247 4.988 4.740 0.001 0.000 0.249 39 N C 1.266 176.874 175.510 0.162 0.000 1.003 39 N CA 0.738 53.899 53.050 0.185 0.000 0.942 39 N CB 1.177 39.734 38.487 0.117 0.000 1.115 39 N HN 0.249 nan 8.380 nan 0.000 0.505 40 T N 0.841 115.514 114.554 0.198 0.000 2.929 40 T HA -0.159 4.192 4.350 0.001 0.000 0.271 40 T C 1.039 175.815 174.700 0.127 0.000 1.085 40 T CA 1.254 63.450 62.100 0.160 0.000 1.125 40 T CB -0.076 68.909 68.868 0.195 0.000 0.874 40 T HN 0.568 nan 8.240 nan 0.000 0.494 41 Q N 0.884 120.752 119.800 0.114 0.000 2.444 41 Q HA 0.413 4.754 4.340 0.001 0.000 0.206 41 Q C 0.898 176.947 176.000 0.081 0.000 0.948 41 Q CA -0.029 55.832 55.803 0.097 0.000 0.946 41 Q CB -0.019 28.766 28.738 0.079 0.000 1.027 41 Q HN 0.724 nan 8.270 nan 0.000 0.513 42 A N 1.973 124.837 122.820 0.074 0.000 2.520 42 A HA 0.221 4.542 4.320 0.001 0.000 0.245 42 A C 0.390 177.977 177.584 0.004 0.000 1.072 42 A CA 0.313 52.375 52.037 0.042 0.000 0.761 42 A CB 0.047 19.075 19.000 0.046 0.000 1.004 42 A HN 0.222 nan 8.150 nan 0.000 0.499 43 T N 0.576 115.100 114.554 -0.051 0.000 2.886 43 T HA 0.690 5.040 4.350 0.001 0.000 0.292 43 T C -0.848 173.764 174.700 -0.146 0.000 1.012 43 T CA -0.924 61.066 62.100 -0.184 0.000 0.982 43 T CB 1.247 69.979 68.868 -0.226 0.000 1.018 43 T HN 0.621 nan 8.240 nan 0.000 0.451 44 N N 0.618 119.210 118.700 -0.180 0.000 2.336 44 N HA 0.564 5.304 4.740 0.001 0.000 0.290 44 N C -1.168 174.278 175.510 -0.106 0.000 1.058 44 N CA -0.931 52.060 53.050 -0.099 0.000 0.865 44 N CB 2.070 40.533 38.487 -0.040 0.000 1.581 44 N HN 0.505 nan 8.380 nan 0.000 0.480 45 R N 1.360 121.817 120.500 -0.071 0.000 2.539 45 R HA 0.359 4.700 4.340 0.001 0.000 0.275 45 R C -0.546 175.740 176.300 -0.024 0.000 1.077 45 R CA -0.117 55.953 56.100 -0.051 0.000 1.097 45 R CB 0.197 30.477 30.300 -0.034 0.000 1.018 45 R HN 0.553 nan 8.270 nan 0.000 0.483 46 N N -0.180 118.512 118.700 -0.012 0.000 2.459 46 N HA 0.117 4.857 4.740 0.001 0.000 0.288 46 N C 0.495 176.006 175.510 0.001 0.000 1.186 46 N CA 0.042 53.095 53.050 0.005 0.000 0.917 46 N CB 1.581 40.080 38.487 0.020 0.000 1.219 46 N HN 0.721 nan 8.380 nan 0.000 0.525 47 T N -2.383 112.176 114.554 0.008 0.000 2.803 47 T HA -0.210 4.140 4.350 0.001 0.000 0.269 47 T C 0.876 175.574 174.700 -0.003 0.000 1.052 47 T CA 1.439 63.542 62.100 0.004 0.000 1.136 47 T CB -0.288 68.585 68.868 0.009 0.000 0.864 47 T HN 0.618 nan 8.240 nan 0.000 0.467 48 D N 0.995 121.392 120.400 -0.005 0.000 2.336 48 D HA 0.230 4.870 4.640 0.001 0.000 0.229 48 D C 1.648 177.928 176.300 -0.034 0.000 1.061 48 D CA 0.636 54.624 54.000 -0.020 0.000 0.875 48 D CB -0.741 40.044 40.800 -0.026 0.000 0.904 48 D HN 0.671 nan 8.370 nan 0.000 0.525 49 G N -0.074 108.711 108.800 -0.025 0.000 2.213 49 G HA2 -0.291 3.669 3.960 0.001 0.000 0.236 49 G HA3 -0.291 3.669 3.960 0.001 0.000 0.236 49 G C 0.524 175.408 174.900 -0.026 0.000 0.991 49 G CA 0.395 45.480 45.100 -0.027 0.000 0.629 49 G HN 0.792 nan 8.290 nan 0.000 0.517 50 S N -0.394 115.287 115.700 -0.031 0.000 2.641 50 S HA 0.744 5.215 4.470 0.001 0.000 0.261 50 S C 0.044 174.650 174.600 0.009 0.000 1.257 50 S CA 0.714 58.905 58.200 -0.016 0.000 0.983 50 S CB 1.843 65.019 63.200 -0.040 0.000 0.990 50 S HN 0.769 nan 8.310 nan 0.000 0.572 51 T N 0.966 115.551 114.554 0.051 0.000 2.909 51 T HA 0.493 4.843 4.350 0.001 0.000 0.299 51 T C -1.672 173.003 174.700 -0.042 0.000 1.073 51 T CA -0.714 61.353 62.100 -0.055 0.000 0.999 51 T CB 1.500 70.269 68.868 -0.165 0.000 1.098 51 T HN 0.599 nan 8.240 nan 0.000 0.477 52 D N 1.257 121.557 120.400 -0.166 0.000 2.163 52 D HA 0.478 5.119 4.640 0.001 0.000 0.248 52 D C -0.978 175.174 176.300 -0.248 0.000 1.035 52 D CA -0.046 53.938 54.000 -0.026 0.000 0.872 52 D CB 1.153 41.978 40.800 0.043 0.000 1.183 52 D HN 0.398 nan 8.370 nan 0.000 0.445 53 Y N 0.077 120.438 120.300 0.101 0.000 2.425 53 Y HA 0.536 5.086 4.550 0.001 0.000 0.344 53 Y C 1.038 176.990 175.900 0.086 0.000 0.969 53 Y CA -0.532 57.618 58.100 0.084 0.000 1.052 53 Y CB 2.173 40.677 38.460 0.073 0.000 1.215 53 Y HN 0.641 nan 8.280 nan 0.000 0.451 54 G N 1.406 110.330 108.800 0.206 0.000 2.698 54 G HA2 -0.235 3.726 3.960 0.001 0.000 0.225 54 G HA3 -0.235 3.726 3.960 0.001 0.000 0.225 54 G C 0.690 175.654 174.900 0.107 0.000 1.345 54 G CA -0.260 44.928 45.100 0.147 0.000 0.871 54 G HN 1.079 nan 8.290 nan 0.000 0.540 55 I N -2.062 118.550 120.570 0.069 0.000 2.423 55 I HA 0.101 4.271 4.170 0.001 0.000 0.254 55 I C 1.926 178.063 176.117 0.032 0.000 1.151 55 I CA 1.663 62.985 61.300 0.037 0.000 1.421 55 I CB -0.303 37.665 38.000 -0.053 0.000 1.079 55 I HN 0.280 nan 8.210 nan 0.000 0.431 56 L N 1.014 122.279 121.223 0.069 0.000 3.014 56 L HA 0.253 4.593 4.340 0.001 0.000 0.263 56 L C -0.005 177.064 176.870 0.332 0.000 1.207 56 L CA -0.207 54.704 54.840 0.119 0.000 1.017 56 L CB 0.073 42.177 42.059 0.076 0.000 1.360 56 L HN 0.213 nan 8.230 nan 0.000 0.560 57 Q N 1.276 121.216 119.800 0.234 0.000 2.437 57 Q HA -0.190 4.150 4.340 0.001 0.000 0.354 57 Q C -0.105 176.062 176.000 0.278 0.000 1.402 57 Q CA 0.996 56.938 55.803 0.232 0.000 1.020 57 Q CB -1.504 27.360 28.738 0.209 0.000 1.220 57 Q HN 0.519 nan 8.270 nan 0.000 0.368 58 I N 0.999 121.738 120.570 0.281 0.000 2.533 58 I HA -0.000 4.171 4.170 0.001 0.000 0.284 58 I C 1.277 177.605 176.117 0.353 0.000 1.109 58 I CA 0.182 61.641 61.300 0.266 0.000 1.412 58 I CB 0.378 38.508 38.000 0.217 0.000 1.396 58 I HN 0.220 nan 8.210 nan 0.000 0.543 59 N N 3.575 122.514 118.700 0.398 0.000 2.497 59 N HA -0.002 4.738 4.740 0.001 0.000 0.271 59 N C 1.161 176.881 175.510 0.350 0.000 1.142 59 N CA -0.249 53.025 53.050 0.373 0.000 0.965 59 N CB 0.830 39.539 38.487 0.369 0.000 1.077 59 N HN 0.705 nan 8.380 nan 0.000 0.462 60 S N 2.779 118.633 115.700 0.257 0.000 2.515 60 S HA -0.089 4.382 4.470 0.001 0.000 0.231 60 S C 1.782 176.349 174.600 -0.056 0.000 0.987 60 S CA 0.154 58.438 58.200 0.139 0.000 0.936 60 S CB 0.013 63.331 63.200 0.197 0.000 0.766 60 S HN 0.622 nan 8.310 nan 0.000 0.528 61 R N 0.507 120.920 120.500 -0.145 0.000 2.120 61 R HA 0.000 4.341 4.340 0.001 0.000 0.234 61 R C 0.737 176.504 176.300 -0.889 0.000 1.123 61 R CA 1.744 57.516 56.100 -0.546 0.000 0.975 61 R CB -0.411 29.507 30.300 -0.637 0.000 0.866 61 R HN 0.700 nan 8.270 nan 0.000 0.446 62 W N -4.222 116.867 121.300 -0.352 0.000 2.926 62 W HA 0.282 4.943 4.660 0.001 0.000 0.221 62 W C 1.119 177.181 176.519 -0.763 0.000 1.030 62 W CA -0.725 56.199 57.345 -0.702 0.000 1.330 62 W CB -0.391 28.342 29.460 -1.211 0.000 0.787 62 W HN -0.042 nan 8.180 nan 0.000 0.736 63 W N 0.778 122.193 121.300 0.192 0.000 2.762 63 W HA 0.291 4.952 4.660 0.002 0.000 0.265 63 W C 0.907 177.452 176.519 0.043 0.000 1.263 63 W CA 0.308 57.716 57.345 0.106 0.000 1.411 63 W CB -0.185 29.330 29.460 0.092 0.000 1.065 63 W HN -0.261 nan 8.180 nan 0.000 0.609 64 c N -0.695 118.012 118.600 0.177 0.000 3.080 64 c HA 0.680 5.251 4.570 0.001 0.000 0.307 64 c C -0.611 173.464 174.090 -0.024 0.000 1.311 64 c CA -1.389 54.973 56.329 0.055 0.000 1.533 64 c CB 0.990 43.501 42.510 0.002 0.000 1.970 64 c HN 0.165 nan 8.230 nan 0.000 0.467 65 N N 0.718 119.380 118.700 -0.063 0.000 2.419 65 N HA 0.516 5.257 4.740 0.001 0.000 0.277 65 N C -0.010 175.431 175.510 -0.115 0.000 1.006 65 N CA -0.070 52.935 53.050 -0.074 0.000 0.923 65 N CB 1.134 39.588 38.487 -0.054 0.000 1.140 65 N HN 0.874 nan 8.380 nan 0.000 0.488 66 D N 2.039 122.388 120.400 -0.085 0.000 2.500 66 D HA 0.177 4.817 4.640 0.001 0.000 0.217 66 D C 0.955 177.244 176.300 -0.019 0.000 1.159 66 D CA 0.165 54.123 54.000 -0.071 0.000 0.828 66 D CB -0.438 40.356 40.800 -0.010 0.000 1.039 66 D HN 0.715 nan 8.370 nan 0.000 0.512 67 G N 2.252 111.036 108.800 -0.028 0.000 2.180 67 G HA2 -0.382 3.579 3.960 0.001 0.000 0.263 67 G HA3 -0.382 3.579 3.960 0.001 0.000 0.263 67 G C 0.766 175.658 174.900 -0.012 0.000 0.989 67 G CA 0.697 45.785 45.100 -0.021 0.000 0.692 67 G HN 0.697 nan 8.290 nan 0.000 0.526 68 R N -1.553 118.944 120.500 -0.005 0.000 2.563 68 R HA 0.357 4.697 4.340 0.001 0.000 0.443 68 R C -0.343 175.948 176.300 -0.014 0.000 0.956 68 R CA 0.206 56.305 56.100 -0.003 0.000 1.141 68 R CB -0.086 30.224 30.300 0.017 0.000 1.553 68 R HN 0.137 nan 8.270 nan 0.000 0.577 69 T N 2.814 117.347 114.554 -0.035 0.000 3.250 69 T HA 0.339 4.689 4.350 0.001 0.000 0.391 69 T C -2.633 172.007 174.700 -0.099 0.000 1.502 69 T CA -1.483 60.578 62.100 -0.066 0.000 1.320 69 T CB 1.425 70.248 68.868 -0.074 0.000 1.102 69 T HN 0.028 nan 8.240 nan 0.000 0.610 70 P HA 0.112 nan 4.420 nan 0.000 0.263 70 P C 1.224 178.445 177.300 -0.131 0.000 1.168 70 P CA 1.073 64.119 63.100 -0.090 0.000 0.759 70 P CB 0.250 31.907 31.700 -0.070 0.000 0.782 71 G N 1.846 110.572 108.800 -0.123 0.000 2.186 71 G HA2 -0.298 3.663 3.960 0.001 0.000 0.266 71 G HA3 -0.298 3.663 3.960 0.001 0.000 0.266 71 G C 0.561 175.319 174.900 -0.236 0.000 0.982 71 G CA 0.654 45.663 45.100 -0.151 0.000 0.670 71 G HN 0.810 nan 8.290 nan 0.000 0.533 72 S N -0.661 114.885 115.700 -0.257 0.000 2.640 72 S HA 0.802 5.273 4.470 0.001 0.000 0.262 72 S C 0.605 175.044 174.600 -0.269 0.000 1.232 72 S CA -0.262 57.717 58.200 -0.369 0.000 0.988 72 S CB 1.503 64.520 63.200 -0.305 0.000 1.034 72 S HN 0.506 nan 8.310 nan 0.000 0.569 73 R N 0.051 120.388 120.500 -0.272 0.000 2.930 73 R HA 0.498 4.838 4.340 0.001 0.000 0.257 73 R C -1.038 175.196 176.300 -0.110 0.000 1.107 73 R CA -0.799 55.214 56.100 -0.145 0.000 0.999 73 R CB 0.487 30.735 30.300 -0.086 0.000 1.209 73 R HN 0.781 nan 8.270 nan 0.000 0.486 74 N N 1.128 119.795 118.700 -0.055 0.000 2.703 74 N HA 0.175 4.916 4.740 0.001 0.000 0.283 74 N C 0.291 175.824 175.510 0.038 0.000 1.851 74 N CA -0.022 53.025 53.050 -0.005 0.000 0.826 74 N CB 0.105 38.586 38.487 -0.011 0.000 1.239 74 N HN 0.546 nan 8.380 nan 0.000 0.495 75 L N -0.722 120.531 121.223 0.051 0.000 2.265 75 L HA -0.055 4.285 4.340 0.001 0.000 0.215 75 L C 1.372 178.373 176.870 0.218 0.000 1.117 75 L CA 0.846 55.760 54.840 0.123 0.000 0.782 75 L CB -0.154 41.953 42.059 0.081 0.000 0.914 75 L HN 0.442 nan 8.230 nan 0.000 0.441 76 c N -0.163 118.588 118.600 0.252 0.000 2.697 76 c HA 0.124 4.694 4.570 0.001 0.000 0.267 76 c C 0.963 175.109 174.090 0.093 0.000 1.278 76 c CA -0.654 55.784 56.329 0.180 0.000 1.708 76 c CB -1.401 41.221 42.510 0.185 0.000 1.860 76 c HN 0.594 nan 8.230 nan 0.000 0.589 77 N N 1.556 120.302 118.700 0.076 0.000 2.714 77 N HA -0.191 4.550 4.740 0.001 0.000 0.253 77 N C -0.876 174.646 175.510 0.020 0.000 1.024 77 N CA 1.468 54.540 53.050 0.038 0.000 0.726 77 N CB -1.165 37.341 38.487 0.032 0.000 0.908 77 N HN 0.640 nan 8.380 nan 0.000 0.542 78 I N -4.194 116.384 120.570 0.014 0.000 2.918 78 I HA 0.578 4.748 4.170 0.001 0.000 0.301 78 I C -2.729 173.367 176.117 -0.036 0.000 1.312 78 I CA -2.347 58.948 61.300 -0.009 0.000 1.007 78 I CB 1.831 39.826 38.000 -0.008 0.000 1.281 78 I HN -0.251 nan 8.210 nan 0.000 0.440 79 P HA 0.145 nan 4.420 nan 0.000 0.275 79 P C 0.482 177.687 177.300 -0.158 0.000 1.227 79 P CA -0.138 62.905 63.100 -0.094 0.000 0.781 79 P CB 1.071 32.726 31.700 -0.074 0.000 0.906 80 c N 1.730 120.154 118.600 -0.293 0.000 2.411 80 c HA -0.141 4.430 4.570 0.001 0.000 0.279 80 c C 3.003 176.826 174.090 -0.445 0.000 1.288 80 c CA 1.837 57.829 56.329 -0.563 0.000 1.764 80 c CB -1.897 39.808 42.510 -1.342 0.000 1.974 80 c HN 0.734 nan 8.230 nan 0.000 0.498 81 S N 1.890 117.426 115.700 -0.274 0.000 2.400 81 S HA -0.128 4.343 4.470 0.001 0.000 0.232 81 S C 1.874 176.450 174.600 -0.039 0.000 1.025 81 S CA 1.424 59.568 58.200 -0.094 0.000 0.993 81 S CB -0.489 62.683 63.200 -0.046 0.000 0.808 81 S HN 0.648 nan 8.310 nan 0.000 0.478 82 A N 1.262 124.048 122.820 -0.056 0.000 2.172 82 A HA 0.306 4.627 4.320 0.001 0.000 0.216 82 A C 1.983 179.562 177.584 -0.009 0.000 1.154 82 A CA 0.769 52.791 52.037 -0.026 0.000 0.701 82 A CB -0.659 18.322 19.000 -0.032 0.000 0.789 82 A HN 0.617 nan 8.150 nan 0.000 0.465 83 L N -0.894 120.326 121.223 -0.004 0.000 2.612 83 L HA 0.169 4.510 4.340 0.001 0.000 0.230 83 L C 1.111 178.032 176.870 0.086 0.000 1.140 83 L CA 0.067 54.930 54.840 0.039 0.000 0.896 83 L CB -0.088 42.014 42.059 0.071 0.000 1.065 83 L HN 0.344 nan 8.230 nan 0.000 0.447 84 L N -1.233 120.041 121.223 0.085 0.000 2.693 84 L HA 0.169 4.509 4.340 0.001 0.000 0.235 84 L C 1.248 178.169 176.870 0.086 0.000 1.127 84 L CA -0.200 54.706 54.840 0.108 0.000 0.914 84 L CB 0.151 42.288 42.059 0.130 0.000 1.193 84 L HN 0.197 nan 8.230 nan 0.000 0.502 85 S N -0.409 115.329 115.700 0.063 0.000 2.576 85 S HA 0.012 4.483 4.470 0.001 0.000 0.272 85 S C 1.447 176.100 174.600 0.088 0.000 1.352 85 S CA -0.030 58.205 58.200 0.058 0.000 1.021 85 S CB 1.216 64.437 63.200 0.035 0.000 0.887 85 S HN 0.320 nan 8.310 nan 0.000 0.542 86 S N -0.478 115.271 115.700 0.081 0.000 2.423 86 S HA -0.095 4.375 4.470 0.001 0.000 0.231 86 S C 0.455 175.153 174.600 0.164 0.000 1.014 86 S CA 0.767 59.031 58.200 0.107 0.000 0.965 86 S CB -0.570 62.649 63.200 0.033 0.000 0.785 86 S HN 0.852 nan 8.310 nan 0.000 0.495 87 D N 1.869 122.333 120.400 0.108 0.000 2.313 87 D HA 0.193 4.834 4.640 0.001 0.000 0.239 87 D C 1.001 177.327 176.300 0.044 0.000 1.142 87 D CA -0.697 53.366 54.000 0.104 0.000 0.847 87 D CB 0.886 41.721 40.800 0.058 0.000 1.082 87 D HN 0.443 nan 8.370 nan 0.000 0.480 88 I N 1.027 121.607 120.570 0.017 0.000 3.564 88 I HA -0.019 4.152 4.170 0.001 0.000 0.294 88 I C 1.291 177.211 176.117 -0.328 0.000 1.289 88 I CA -0.178 61.039 61.300 -0.138 0.000 1.325 88 I CB -0.208 37.665 38.000 -0.212 0.000 1.039 88 I HN 0.105 nan 8.210 nan 0.000 0.474 89 T N 2.071 116.376 114.554 -0.415 0.000 2.620 89 T HA -0.303 4.047 4.350 0.001 0.000 0.267 89 T C 2.122 176.637 174.700 -0.309 0.000 1.044 89 T CA 2.444 64.224 62.100 -0.533 0.000 1.161 89 T CB -0.365 68.347 68.868 -0.260 0.000 0.862 89 T HN 0.675 nan 8.240 nan 0.000 0.438 90 A N 0.818 123.531 122.820 -0.177 0.000 1.902 90 A HA -0.090 4.231 4.320 0.001 0.000 0.217 90 A C 2.647 180.160 177.584 -0.119 0.000 1.181 90 A CA 2.062 54.029 52.037 -0.117 0.000 0.623 90 A CB -0.892 18.069 19.000 -0.065 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.443 91 S N -0.682 114.944 115.700 -0.124 0.000 2.368 91 S HA -0.111 4.360 4.470 0.001 0.000 0.225 91 S C 1.904 176.403 174.600 -0.169 0.000 1.030 91 S CA 1.391 59.530 58.200 -0.101 0.000 0.999 91 S CB -0.341 62.811 63.200 -0.081 0.000 0.844 91 S HN 0.345 nan 8.310 nan 0.000 0.459 92 V N 2.766 122.518 119.914 -0.269 0.000 2.307 92 V HA -0.136 3.984 4.120 0.001 0.000 0.245 92 V C 2.110 178.003 176.094 -0.335 0.000 1.045 92 V CA 1.454 63.541 62.300 -0.355 0.000 1.024 92 V CB -0.728 30.842 31.823 -0.422 0.000 0.651 92 V HN 0.421 nan 8.190 nan 0.000 0.449 93 N N -0.511 118.028 118.700 -0.267 0.000 2.149 93 N HA -0.198 4.542 4.740 0.001 0.000 0.188 93 N C 1.840 177.245 175.510 -0.176 0.000 1.019 93 N CA 1.823 54.745 53.050 -0.213 0.000 0.857 93 N CB -0.809 37.593 38.487 -0.141 0.000 0.997 93 N HN 0.553 nan 8.380 nan 0.000 0.426 94 c N 0.778 119.294 118.600 -0.140 0.000 2.457 94 c HA 0.210 4.780 4.570 0.001 0.000 0.278 94 c C 2.752 176.729 174.090 -0.189 0.000 1.309 94 c CA 0.794 57.056 56.329 -0.112 0.000 1.735 94 c CB -1.186 41.297 42.510 -0.045 0.000 1.992 94 c HN 0.464 nan 8.230 nan 0.000 0.493 95 A N 0.342 123.076 122.820 -0.144 0.000 1.933 95 A HA -0.183 4.137 4.320 0.001 0.000 0.218 95 A C 2.187 179.728 177.584 -0.071 0.000 1.175 95 A CA 1.751 53.785 52.037 -0.005 0.000 0.628 95 A CB -0.569 18.424 19.000 -0.011 0.000 0.814 95 A HN 0.755 nan 8.150 nan 0.000 0.444 96 K N -0.231 119.997 120.400 -0.287 0.000 2.147 96 K HA -0.132 4.188 4.320 0.001 0.000 0.205 96 K C 1.987 178.562 176.600 -0.042 0.000 1.049 96 K CA 1.578 57.651 56.287 -0.357 0.000 0.936 96 K CB -0.123 31.963 32.500 -0.690 0.000 0.722 96 K HN 0.451 nan 8.250 nan 0.000 0.446 97 K N 0.543 120.877 120.400 -0.111 0.000 2.103 97 K HA -0.011 4.310 4.320 0.001 0.000 0.204 97 K C 2.089 178.550 176.600 -0.232 0.000 1.052 97 K CA 0.901 57.143 56.287 -0.074 0.000 0.945 97 K CB -0.022 32.461 32.500 -0.027 0.000 0.722 97 K HN 0.083 nan 8.250 nan 0.000 0.443 98 I N 0.605 120.843 120.570 -0.554 0.000 2.179 98 I HA -0.246 3.925 4.170 0.001 0.000 0.242 98 I C 2.278 178.207 176.117 -0.313 0.000 1.088 98 I CA 0.964 61.758 61.300 -0.844 0.000 1.357 98 I CB -0.219 37.097 38.000 -1.141 0.000 1.051 98 I HN -0.034 nan 8.210 nan 0.000 0.409 99 V N -0.133 119.784 119.914 0.005 0.000 3.078 99 V HA -0.151 3.970 4.120 0.001 0.000 0.265 99 V C 1.961 178.138 176.094 0.140 0.000 1.122 99 V CA 1.792 64.190 62.300 0.163 0.000 1.141 99 V CB -0.131 31.972 31.823 0.465 0.000 0.735 99 V HN 0.358 nan 8.190 nan 0.000 0.498 100 S N -0.606 115.166 115.700 0.120 0.000 2.556 100 S HA -0.005 4.465 4.470 0.001 0.000 0.216 100 S C 1.368 176.008 174.600 0.067 0.000 0.970 100 S CA 0.571 58.838 58.200 0.112 0.000 0.912 100 S CB 0.002 63.285 63.200 0.139 0.000 0.790 100 S HN 0.759 nan 8.310 nan 0.000 0.504 101 D N 1.171 121.595 120.400 0.041 0.000 2.309 101 D HA 0.024 4.664 4.640 0.001 0.000 0.212 101 D C 1.481 177.794 176.300 0.022 0.000 0.968 101 D CA 1.378 55.410 54.000 0.054 0.000 0.882 101 D CB -0.096 40.755 40.800 0.085 0.000 0.918 101 D HN 0.459 nan 8.370 nan 0.000 0.503 102 G N -0.583 108.230 108.800 0.022 0.000 2.797 102 G HA2 -0.212 3.749 3.960 0.001 0.000 0.195 102 G HA3 -0.212 3.749 3.960 0.001 0.000 0.195 102 G C 0.817 175.732 174.900 0.024 0.000 1.026 102 G CA 0.000 45.111 45.100 0.019 0.000 0.759 102 G HN 0.211 nan 8.290 nan 0.000 0.475 103 N N 1.951 120.658 118.700 0.012 0.000 2.251 103 N HA 0.401 5.141 4.740 0.001 0.000 0.217 103 N C 1.527 177.060 175.510 0.038 0.000 1.124 103 N CA 1.357 54.425 53.050 0.029 0.000 0.843 103 N CB 0.720 39.215 38.487 0.013 0.000 1.024 103 N HN 1.244 nan 8.380 nan 0.000 0.501 104 G N 1.919 110.742 108.800 0.038 0.000 2.596 104 G HA2 -0.365 3.596 3.960 0.001 0.000 0.295 104 G HA3 -0.365 3.596 3.960 0.001 0.000 0.295 104 G C 0.821 175.582 174.900 -0.231 0.000 1.240 104 G CA 0.408 45.518 45.100 0.017 0.000 0.985 104 G HN 0.288 nan 8.290 nan 0.000 0.555 105 M N 1.725 120.894 119.600 -0.718 0.000 2.659 105 M HA 0.046 4.527 4.480 0.001 0.000 0.243 105 M C 1.955 178.102 176.300 -0.255 0.000 1.111 105 M CA 0.417 55.151 55.300 -0.944 0.000 1.070 105 M CB -0.333 30.722 32.600 -2.575 0.000 1.525 105 M HN 0.459 nan 8.290 nan 0.000 0.517 106 N N 0.948 119.667 118.700 0.031 0.000 2.453 106 N HA -0.062 4.678 4.740 0.001 0.000 0.183 106 N C 1.632 177.225 175.510 0.139 0.000 1.041 106 N CA 0.963 54.181 53.050 0.281 0.000 0.900 106 N CB -0.001 38.623 38.487 0.227 0.000 0.961 106 N HN 0.349 nan 8.380 nan 0.000 0.443 107 A N 0.388 123.189 122.820 -0.031 0.000 2.076 107 A HA -0.125 4.196 4.320 0.001 0.000 0.220 107 A C 0.676 178.101 177.584 -0.265 0.000 1.160 107 A CA 0.647 52.536 52.037 -0.245 0.000 0.653 107 A CB -0.250 18.403 19.000 -0.578 0.000 0.801 107 A HN 0.306 nan 8.150 nan 0.000 0.455 108 W N 0.200 121.506 121.300 0.011 0.000 2.283 108 W HA 0.386 5.047 4.660 0.001 0.000 0.317 108 W C 0.619 177.223 176.519 0.142 0.000 1.042 108 W CA -0.882 56.503 57.345 0.067 0.000 1.348 108 W CB 1.020 30.501 29.460 0.035 0.000 1.216 108 W HN -0.017 nan 8.180 nan 0.000 0.404 109 V N 3.701 123.765 119.914 0.250 0.000 2.332 109 V HA -0.350 3.771 4.120 0.001 0.000 0.248 109 V C 2.320 178.517 176.094 0.171 0.000 1.055 109 V CA 2.693 65.100 62.300 0.178 0.000 1.038 109 V CB -0.989 30.900 31.823 0.110 0.000 0.651 109 V HN 0.685 nan 8.190 nan 0.000 0.450 110 A N -1.019 121.922 122.820 0.201 0.000 1.933 110 A HA -0.283 4.037 4.320 0.001 0.000 0.218 110 A C 1.941 179.609 177.584 0.140 0.000 1.175 110 A CA 1.965 54.084 52.037 0.138 0.000 0.628 110 A CB -0.848 18.260 19.000 0.179 0.000 0.814 110 A HN 0.762 nan 8.150 nan 0.000 0.444 111 W N 0.605 121.953 121.300 0.079 0.000 2.379 111 W HA -0.172 4.488 4.660 -0.000 0.000 0.307 111 W C 2.409 178.938 176.519 0.018 0.000 1.200 111 W CA 2.009 59.360 57.345 0.011 0.000 1.297 111 W CB -0.267 29.157 29.460 -0.060 0.000 1.140 111 W HN 0.298 nan 8.180 nan 0.000 0.507 112 R N 0.347 120.910 120.500 0.105 0.000 2.083 112 R HA -0.211 4.129 4.340 0.001 0.000 0.237 112 R C 1.855 178.012 176.300 -0.238 0.000 1.137 112 R CA 2.115 58.127 56.100 -0.147 0.000 0.951 112 R CB -0.696 29.672 30.300 0.114 0.000 0.851 112 R HN 0.163 nan 8.270 nan 0.000 0.434 113 N N -0.011 118.612 118.700 -0.127 0.000 2.409 113 N HA -0.057 4.683 4.740 0.001 0.000 0.179 113 N C 1.008 176.394 175.510 -0.205 0.000 1.032 113 N CA 1.014 53.979 53.050 -0.142 0.000 0.898 113 N CB 0.189 38.622 38.487 -0.090 0.000 0.971 113 N HN 0.351 nan 8.380 nan 0.000 0.441 114 R N -1.742 118.608 120.500 -0.250 0.000 2.517 114 R HA 0.323 4.663 4.340 0.001 0.000 0.265 114 R C 1.019 177.215 176.300 -0.173 0.000 0.921 114 R CA 0.019 55.943 56.100 -0.294 0.000 1.054 114 R CB 0.488 30.438 30.300 -0.584 0.000 1.340 114 R HN 0.118 nan 8.270 nan 0.000 0.551 115 c N 0.589 119.011 118.600 -0.297 0.000 2.478 115 c HA 0.185 4.755 4.570 0.001 0.000 0.397 115 c C 0.998 174.784 174.090 -0.505 0.000 1.360 115 c CA -0.472 55.687 56.329 -0.284 0.000 2.191 115 c CB 0.107 42.437 42.510 -0.299 0.000 2.654 115 c HN 0.268 nan 8.230 nan 0.000 0.548 116 K N 1.299 121.059 120.400 -1.066 0.000 2.473 116 K HA 0.269 4.590 4.320 0.001 0.000 0.277 116 K C 1.172 177.554 176.600 -0.364 0.000 1.052 116 K CA 1.301 57.008 56.287 -0.967 0.000 1.114 116 K CB -0.257 31.522 32.500 -1.201 0.000 0.869 116 K HN 0.673 nan 8.250 nan 0.000 0.481 117 G N 2.460 111.162 108.800 -0.165 0.000 2.205 117 G HA2 -0.321 3.640 3.960 0.001 0.000 0.261 117 G HA3 -0.321 3.640 3.960 0.001 0.000 0.261 117 G C 0.256 175.136 174.900 -0.032 0.000 0.980 117 G CA 0.685 45.745 45.100 -0.068 0.000 0.632 117 G HN 0.861 nan 8.290 nan 0.000 0.533 118 T N -2.086 112.453 114.554 -0.026 0.000 2.849 118 T HA 0.521 4.871 4.350 0.001 0.000 0.276 118 T C 0.117 174.859 174.700 0.070 0.000 0.971 118 T CA 0.355 62.471 62.100 0.026 0.000 0.949 118 T CB 1.746 70.650 68.868 0.060 0.000 1.093 118 T HN 0.105 nan 8.240 nan 0.000 0.545 119 D N 0.961 121.403 120.400 0.070 0.000 2.608 119 D HA 0.116 4.757 4.640 0.001 0.000 0.224 119 D C 1.585 177.960 176.300 0.126 0.000 1.123 119 D CA -0.366 53.676 54.000 0.070 0.000 1.030 119 D CB -0.571 40.242 40.800 0.023 0.000 1.093 119 D HN 0.512 nan 8.370 nan 0.000 0.497 120 V N 0.821 120.861 119.914 0.210 0.000 2.867 120 V HA -0.173 3.947 4.120 0.001 0.000 0.260 120 V C 1.991 178.279 176.094 0.324 0.000 1.099 120 V CA 1.095 63.624 62.300 0.383 0.000 1.122 120 V CB -0.481 31.545 31.823 0.339 0.000 0.708 120 V HN 0.413 nan 8.190 nan 0.000 0.490 121 Q N 1.156 121.063 119.800 0.178 0.000 2.291 121 Q HA -0.157 4.183 4.340 0.001 0.000 0.206 121 Q C 2.181 178.234 176.000 0.088 0.000 0.976 121 Q CA 1.917 57.799 55.803 0.132 0.000 0.875 121 Q CB -0.283 28.505 28.738 0.083 0.000 0.927 121 Q HN 0.765 nan 8.270 nan 0.000 0.450 122 A N -0.453 122.373 122.820 0.010 0.000 2.019 122 A HA -0.169 4.151 4.320 0.001 0.000 0.219 122 A C 1.556 179.043 177.584 -0.161 0.000 1.164 122 A CA 0.983 52.943 52.037 -0.128 0.000 0.644 122 A CB -1.098 17.742 19.000 -0.267 0.000 0.805 122 A HN 0.561 nan 8.150 nan 0.000 0.449 123 W N -0.099 121.237 121.300 0.060 0.000 2.525 123 W HA 0.020 4.680 4.660 0.000 0.000 0.259 123 W C 1.368 177.919 176.519 0.054 0.000 1.253 123 W CA 0.893 58.279 57.345 0.068 0.000 1.262 123 W CB -0.090 29.420 29.460 0.082 0.000 1.122 123 W HN 0.516 nan 8.180 nan 0.000 0.607 124 I N -1.073 119.621 120.570 0.207 0.000 3.974 124 I HA 0.245 4.416 4.170 0.001 0.000 0.334 124 I C 0.915 177.077 176.117 0.074 0.000 1.437 124 I CA -0.787 60.594 61.300 0.135 0.000 1.113 124 I CB -0.840 37.237 38.000 0.127 0.000 1.063 124 I HN -0.198 nan 8.210 nan 0.000 0.400 125 R N 1.364 121.891 120.500 0.045 0.000 2.570 125 R HA 0.441 4.782 4.340 0.001 0.000 0.277 125 R C 0.972 177.282 176.300 0.016 0.000 1.039 125 R CA 0.563 56.672 56.100 0.015 0.000 1.065 125 R CB -0.148 30.141 30.300 -0.018 0.000 0.964 125 R HN 0.441 nan 8.270 nan 0.000 0.428 126 G N 1.649 110.457 108.800 0.014 0.000 2.234 126 G HA2 -0.335 3.626 3.960 0.001 0.000 0.260 126 G HA3 -0.335 3.626 3.960 0.001 0.000 0.260 126 G C 0.129 175.040 174.900 0.018 0.000 0.987 126 G CA 0.228 45.336 45.100 0.013 0.000 0.625 126 G HN 0.753 nan 8.290 nan 0.000 0.532 127 c N 1.195 119.810 118.600 0.025 0.000 2.605 127 c HA 0.602 5.173 4.570 0.001 0.000 0.404 127 c C 1.125 175.227 174.090 0.019 0.000 1.284 127 c CA -0.619 55.725 56.329 0.024 0.000 2.199 127 c CB 0.545 43.074 42.510 0.032 0.000 2.647 127 c HN 0.482 nan 8.230 nan 0.000 0.604 128 R N 2.597 123.105 120.500 0.014 0.000 2.296 128 R HA 0.593 4.933 4.340 0.001 0.000 0.327 128 R C -0.740 175.565 176.300 0.008 0.000 1.137 128 R CA 0.066 56.171 56.100 0.009 0.000 1.020 128 R CB 0.118 30.421 30.300 0.005 0.000 1.110 128 R HN 0.598 nan 8.270 nan 0.000 0.499 129 L N 0.000 121.229 121.223 0.011 0.000 2.949 129 L HA 0.000 4.341 4.340 0.001 0.000 0.249 129 L CA 0.000 54.845 54.840 0.009 0.000 0.813 129 L CB 0.000 42.069 42.059 0.017 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502