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 1uic_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRAGLDNY 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 0.000 176.648 176.600 0.080 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 1 K CB 0.000 32.416 32.500 -0.140 0.000 1.064 2 V N 5.326 125.263 119.914 0.039 0.000 2.334 2 V HA 0.364 4.476 4.120 -0.014 0.000 0.267 2 V C -0.158 175.991 176.094 0.092 0.000 1.040 2 V CA -0.437 61.944 62.300 0.135 0.000 0.866 2 V CB -0.049 31.838 31.823 0.107 0.000 1.019 2 V HN 0.532 nan 8.190 nan 0.000 0.468 3 F N 2.696 122.667 119.950 0.036 0.000 2.410 3 F HA 0.552 5.079 4.527 0.001 0.000 0.334 3 F C 1.281 176.995 175.800 -0.142 0.000 1.134 3 F CA 0.489 58.441 58.000 -0.079 0.000 1.227 3 F CB 0.765 39.659 39.000 -0.177 0.000 1.194 3 F HN 0.523 nan 8.300 nan 0.000 0.571 4 G N 1.533 110.339 108.800 0.009 0.000 2.451 4 G HA2 0.273 4.225 3.960 -0.014 0.000 0.303 4 G HA3 0.273 4.225 3.960 -0.014 0.000 0.303 4 G C 0.680 175.425 174.900 -0.259 0.000 1.166 4 G CA -0.611 44.456 45.100 -0.056 0.000 0.884 4 G HN 0.752 nan 8.290 nan 0.000 0.514 5 R N 0.176 120.520 120.500 -0.260 0.000 2.103 5 R HA -0.153 4.178 4.340 -0.014 0.000 0.234 5 R C 2.394 178.597 176.300 -0.162 0.000 1.132 5 R CA 2.367 58.279 56.100 -0.313 0.000 0.925 5 R CB -0.725 29.628 30.300 0.089 0.000 0.842 5 R HN 0.548 nan 8.270 nan 0.000 0.430 6 c N 0.585 119.157 118.600 -0.046 0.000 2.422 6 c HA -0.043 4.519 4.570 -0.014 0.000 0.279 6 c C 2.554 176.633 174.090 -0.019 0.000 1.305 6 c CA 0.827 57.147 56.329 -0.015 0.000 1.757 6 c CB -0.875 41.639 42.510 0.006 0.000 1.962 6 c HN 0.665 nan 8.230 nan 0.000 0.499 7 E N 0.611 120.804 120.200 -0.011 0.000 2.077 7 E HA -0.231 4.110 4.350 -0.014 0.000 0.193 7 E C 2.054 178.717 176.600 0.105 0.000 0.989 7 E CA 1.078 57.508 56.400 0.051 0.000 0.800 7 E CB -0.163 29.572 29.700 0.058 0.000 0.746 7 E HN 0.526 nan 8.360 nan 0.000 0.452 8 L N 0.875 122.105 121.223 0.012 0.000 2.027 8 L HA -0.040 4.291 4.340 -0.014 0.000 0.206 8 L C 2.319 179.079 176.870 -0.183 0.000 1.074 8 L CA 2.113 56.826 54.840 -0.213 0.000 0.745 8 L CB -0.764 40.991 42.059 -0.508 0.000 0.898 8 L HN 0.169 nan 8.230 nan 0.000 0.433 9 A N -0.201 122.547 122.820 -0.120 0.000 1.892 9 A HA -0.236 4.075 4.320 -0.014 0.000 0.218 9 A C 2.466 180.023 177.584 -0.046 0.000 1.188 9 A CA 2.355 54.360 52.037 -0.055 0.000 0.631 9 A CB -1.348 17.652 19.000 0.001 0.000 0.822 9 A HN 0.610 nan 8.150 nan 0.000 0.447 10 A N -0.419 122.384 122.820 -0.029 0.000 1.902 10 A HA 0.171 4.483 4.320 -0.014 0.000 0.217 10 A C 2.528 180.092 177.584 -0.033 0.000 1.181 10 A CA 2.185 54.211 52.037 -0.018 0.000 0.623 10 A CB -1.059 17.941 19.000 0.001 0.000 0.818 10 A HN 1.153 nan 8.150 nan 0.000 0.443 11 A N -0.646 122.154 122.820 -0.033 0.000 1.933 11 A HA -0.107 4.204 4.320 -0.014 0.000 0.218 11 A C 2.249 179.760 177.584 -0.122 0.000 1.175 11 A CA 1.803 53.811 52.037 -0.048 0.000 0.628 11 A CB -0.521 18.474 19.000 -0.008 0.000 0.814 11 A HN 0.542 nan 8.150 nan 0.000 0.444 12 M N -1.080 118.420 119.600 -0.166 0.000 2.200 12 M HA -0.099 4.372 4.480 -0.014 0.000 0.265 12 M C 2.259 178.448 176.300 -0.185 0.000 1.066 12 M CA 1.685 56.853 55.300 -0.221 0.000 1.127 12 M CB -0.245 32.216 32.600 -0.232 0.000 1.379 12 M HN 0.436 nan 8.290 nan 0.000 0.420 13 K N 0.759 121.092 120.400 -0.110 0.000 2.002 13 K HA -0.209 4.103 4.320 -0.014 0.000 0.209 13 K C 2.147 178.703 176.600 -0.074 0.000 1.048 13 K CA 1.539 57.783 56.287 -0.072 0.000 0.930 13 K CB -0.141 32.341 32.500 -0.031 0.000 0.714 13 K HN 0.172 nan 8.250 nan 0.000 0.438 14 R N 0.150 120.610 120.500 -0.066 0.000 2.127 14 R HA -0.102 4.230 4.340 -0.014 0.000 0.238 14 R C 1.730 177.983 176.300 -0.079 0.000 1.134 14 R CA 1.417 57.483 56.100 -0.056 0.000 0.975 14 R CB -0.236 30.039 30.300 -0.042 0.000 0.865 14 R HN 0.246 nan 8.270 nan 0.000 0.447 15 A N -0.227 122.521 122.820 -0.119 0.000 2.235 15 A HA 0.191 4.503 4.320 -0.014 0.000 0.208 15 A C 1.291 178.764 177.584 -0.184 0.000 1.172 15 A CA 0.727 52.671 52.037 -0.155 0.000 0.786 15 A CB -0.231 18.647 19.000 -0.203 0.000 0.804 15 A HN 0.605 nan 8.150 nan 0.000 0.479 16 G N -1.317 107.392 108.800 -0.151 0.000 2.149 16 G HA2 -0.221 3.730 3.960 -0.014 0.000 0.235 16 G HA3 -0.221 3.730 3.960 -0.014 0.000 0.235 16 G C 0.605 175.397 174.900 -0.180 0.000 1.018 16 G CA 0.395 45.422 45.100 -0.121 0.000 0.728 16 G HN 0.406 nan 8.290 nan 0.000 0.508 17 L N -0.266 120.776 121.223 -0.302 0.000 2.307 17 L HA 0.169 4.500 4.340 -0.014 0.000 0.211 17 L C 1.374 178.137 176.870 -0.179 0.000 1.099 17 L CA 0.297 54.831 54.840 -0.511 0.000 0.816 17 L CB -0.035 41.441 42.059 -0.970 0.000 0.952 17 L HN 0.277 nan 8.230 nan 0.000 0.455 18 D N 1.372 121.752 120.400 -0.034 0.000 2.426 18 D HA -0.111 4.521 4.640 -0.014 0.000 0.261 18 D C 0.535 176.931 176.300 0.161 0.000 1.245 18 D CA 0.610 54.675 54.000 0.108 0.000 0.917 18 D CB 0.108 40.949 40.800 0.067 0.000 1.123 18 D HN 0.081 nan 8.370 nan 0.000 0.508 19 N N 2.201 121.054 118.700 0.256 0.000 2.800 19 N HA -0.304 4.427 4.740 -0.014 0.000 0.250 19 N C -0.687 174.960 175.510 0.229 0.000 1.078 19 N CA 0.368 53.546 53.050 0.214 0.000 0.804 19 N CB -1.838 36.717 38.487 0.113 0.000 1.135 19 N HN 0.567 nan 8.380 nan 0.000 0.565 20 Y N 2.477 122.898 120.300 0.202 0.000 2.544 20 Y HA 0.069 4.611 4.550 -0.013 0.000 0.330 20 Y C 1.290 177.373 175.900 0.305 0.000 1.136 20 Y CA 0.465 58.663 58.100 0.164 0.000 1.417 20 Y CB 0.459 38.938 38.460 0.031 0.000 1.229 20 Y HN 0.047 nan 8.280 nan 0.000 0.532 21 R N 3.832 124.169 120.500 -0.271 0.000 3.758 21 R HA -0.209 4.123 4.340 -0.014 0.000 0.299 21 R C 0.991 177.279 176.300 -0.020 0.000 1.182 21 R CA 1.005 57.051 56.100 -0.090 0.000 0.809 21 R CB -2.246 28.135 30.300 0.135 0.000 1.249 21 R HN 1.480 nan 8.270 nan 0.000 0.497 22 G N -1.498 107.281 108.800 -0.035 0.000 2.179 22 G HA2 -0.374 3.578 3.960 -0.014 0.000 0.260 22 G HA3 -0.374 3.578 3.960 -0.014 0.000 0.260 22 G C -0.202 174.589 174.900 -0.182 0.000 0.977 22 G CA 0.498 45.516 45.100 -0.136 0.000 0.641 22 G HN 0.376 nan 8.290 nan 0.000 0.533 23 Y N 2.349 122.719 120.300 0.117 0.000 2.404 23 Y HA 0.520 5.062 4.550 -0.014 0.000 0.344 23 Y C 1.257 177.270 175.900 0.190 0.000 0.970 23 Y CA -0.249 57.891 58.100 0.066 0.000 1.180 23 Y CB 1.140 39.491 38.460 -0.181 0.000 1.138 23 Y HN 0.373 nan 8.280 nan 0.000 0.510 24 S N 2.459 118.304 115.700 0.242 0.000 2.573 24 S HA -0.038 4.424 4.470 -0.014 0.000 0.277 24 S C 1.161 175.951 174.600 0.317 0.000 1.346 24 S CA -0.727 57.615 58.200 0.237 0.000 1.034 24 S CB 0.742 64.041 63.200 0.165 0.000 0.879 24 S HN 0.764 nan 8.310 nan 0.000 0.528 25 L N 3.091 124.496 121.223 0.304 0.000 2.081 25 L HA 0.035 4.367 4.340 -0.014 0.000 0.212 25 L C 2.477 179.505 176.870 0.264 0.000 1.080 25 L CA 2.428 57.460 54.840 0.319 0.000 0.754 25 L CB -1.508 40.657 42.059 0.176 0.000 0.893 25 L HN 1.029 nan 8.230 nan 0.000 0.433 26 G N -1.009 107.926 108.800 0.225 0.000 2.442 26 G HA2 -0.321 3.631 3.960 -0.014 0.000 0.219 26 G HA3 -0.321 3.631 3.960 -0.014 0.000 0.219 26 G C 1.503 176.509 174.900 0.176 0.000 1.141 26 G CA 0.859 46.108 45.100 0.249 0.000 0.763 26 G HN 0.476 nan 8.290 nan 0.000 0.554 27 N N 0.255 119.031 118.700 0.127 0.000 2.120 27 N HA -0.122 4.610 4.740 -0.014 0.000 0.188 27 N C 2.001 177.371 175.510 -0.234 0.000 1.024 27 N CA 1.328 54.391 53.050 0.021 0.000 0.852 27 N CB -0.307 38.130 38.487 -0.085 0.000 1.003 27 N HN 0.597 nan 8.380 nan 0.000 0.424 28 W N 1.132 122.358 121.300 -0.123 0.000 2.388 28 W HA -0.024 4.628 4.660 -0.014 0.000 0.294 28 W C 2.334 178.702 176.519 -0.251 0.000 1.212 28 W CA 0.069 57.254 57.345 -0.268 0.000 1.271 28 W CB -0.706 28.605 29.460 -0.247 0.000 1.126 28 W HN -0.189 nan 8.180 nan 0.000 0.535 29 V N -0.568 119.361 119.914 0.025 0.000 2.453 29 V HA -0.297 3.815 4.120 -0.014 0.000 0.247 29 V C 2.133 177.999 176.094 -0.379 0.000 1.048 29 V CA 1.628 63.898 62.300 -0.051 0.000 1.049 29 V CB -1.067 30.799 31.823 0.072 0.000 0.672 29 V HN 0.421 nan 8.190 nan 0.000 0.457 30 c N 0.494 118.715 118.600 -0.633 0.000 2.446 30 c HA -0.051 4.511 4.570 -0.014 0.000 0.277 30 c C 3.088 176.814 174.090 -0.607 0.000 1.275 30 c CA 0.865 56.510 56.329 -1.140 0.000 1.727 30 c CB -1.117 40.991 42.510 -0.670 0.000 2.010 30 c HN 0.570 nan 8.230 nan 0.000 0.486 31 A N 0.374 123.020 122.820 -0.289 0.000 1.902 31 A HA 0.110 4.422 4.320 -0.014 0.000 0.217 31 A C 2.469 179.896 177.584 -0.262 0.000 1.181 31 A CA 2.202 54.117 52.037 -0.204 0.000 0.623 31 A CB -1.148 17.628 19.000 -0.372 0.000 0.818 31 A HN 0.823 nan 8.150 nan 0.000 0.443 32 A N -0.006 122.657 122.820 -0.262 0.000 1.902 32 A HA -0.151 4.161 4.320 -0.014 0.000 0.217 32 A C 2.061 179.449 177.584 -0.326 0.000 1.181 32 A CA 2.396 54.334 52.037 -0.165 0.000 0.623 32 A CB -0.448 18.552 19.000 0.001 0.000 0.818 32 A HN 0.471 nan 8.150 nan 0.000 0.443 33 K N -0.485 119.503 120.400 -0.686 0.000 2.020 33 K HA -0.152 4.159 4.320 -0.014 0.000 0.212 33 K C 1.297 177.367 176.600 -0.883 0.000 1.050 33 K CA 2.042 57.527 56.287 -1.337 0.000 0.929 33 K CB -0.683 30.754 32.500 -1.771 0.000 0.714 33 K HN 0.359 nan 8.250 nan 0.000 0.443 34 F N 1.003 120.735 119.950 -0.364 0.000 2.615 34 F HA 0.119 4.639 4.527 -0.012 0.000 0.297 34 F C 2.080 177.810 175.800 -0.118 0.000 1.124 34 F CA 0.566 58.447 58.000 -0.199 0.000 1.451 34 F CB -0.070 38.843 39.000 -0.146 0.000 1.103 34 F HN 0.110 nan 8.300 nan 0.000 0.569 35 E N -0.400 119.803 120.200 0.005 0.000 2.102 35 E HA -0.029 4.313 4.350 -0.014 0.000 0.190 35 E C 1.977 178.590 176.600 0.022 0.000 0.971 35 E CA 1.521 57.952 56.400 0.052 0.000 0.821 35 E CB -0.191 29.548 29.700 0.066 0.000 0.777 35 E HN 0.380 nan 8.360 nan 0.000 0.460 36 S N -0.697 114.980 115.700 -0.038 0.000 2.787 36 S HA 0.090 4.551 4.470 -0.014 0.000 0.255 36 S C 0.482 175.050 174.600 -0.053 0.000 1.051 36 S CA 0.319 58.512 58.200 -0.013 0.000 1.124 36 S CB 0.207 63.426 63.200 0.031 0.000 1.104 36 S HN 0.129 nan 8.310 nan 0.000 0.623 37 N N 1.006 119.586 118.700 -0.199 0.000 2.754 37 N HA -0.228 4.504 4.740 -0.014 0.000 0.248 37 N C -0.369 175.042 175.510 -0.166 0.000 1.093 37 N CA 0.898 53.762 53.050 -0.310 0.000 0.699 37 N CB -2.415 35.998 38.487 -0.123 0.000 1.016 37 N HN 0.520 nan 8.380 nan 0.000 0.552 38 F N -3.915 116.014 119.950 -0.034 0.000 2.953 38 F HA -0.259 4.259 4.527 -0.014 0.000 0.292 38 F C 0.728 176.592 175.800 0.108 0.000 0.747 38 F CA 0.820 58.832 58.000 0.019 0.000 1.222 38 F CB -2.154 36.883 39.000 0.062 0.000 1.457 38 F HN 0.488 nan 8.300 nan 0.000 0.383 39 N N 0.885 119.719 118.700 0.224 0.000 2.437 39 N HA 0.296 5.028 4.740 -0.014 0.000 0.259 39 N C 1.191 176.799 175.510 0.163 0.000 0.983 39 N CA 0.617 53.777 53.050 0.184 0.000 0.937 39 N CB 1.239 39.796 38.487 0.116 0.000 1.122 39 N HN 0.207 nan 8.380 nan 0.000 0.499 40 T N 0.820 115.495 114.554 0.201 0.000 2.929 40 T HA -0.136 4.206 4.350 -0.014 0.000 0.271 40 T C 0.982 175.762 174.700 0.133 0.000 1.085 40 T CA 1.231 63.433 62.100 0.170 0.000 1.125 40 T CB -0.081 68.916 68.868 0.216 0.000 0.874 40 T HN 0.582 nan 8.240 nan 0.000 0.494 41 Q N 0.831 120.701 119.800 0.116 0.000 2.360 41 Q HA 0.463 4.795 4.340 -0.014 0.000 0.202 41 Q C 0.771 176.821 176.000 0.082 0.000 0.915 41 Q CA -0.203 55.660 55.803 0.099 0.000 0.943 41 Q CB 0.157 28.943 28.738 0.080 0.000 1.064 41 Q HN 0.700 nan 8.270 nan 0.000 0.511 42 A N 1.743 124.608 122.820 0.075 0.000 2.477 42 A HA 0.300 4.611 4.320 -0.014 0.000 0.246 42 A C 0.382 177.970 177.584 0.006 0.000 1.078 42 A CA 0.230 52.292 52.037 0.042 0.000 0.770 42 A CB 0.167 19.193 19.000 0.042 0.000 1.011 42 A HN 0.225 nan 8.150 nan 0.000 0.494 43 T N 0.365 114.890 114.554 -0.048 0.000 2.903 43 T HA 0.712 5.054 4.350 -0.014 0.000 0.299 43 T C -0.962 173.654 174.700 -0.139 0.000 1.093 43 T CA -1.086 60.908 62.100 -0.176 0.000 1.002 43 T CB 1.633 70.362 68.868 -0.231 0.000 1.127 43 T HN 0.580 nan 8.240 nan 0.000 0.488 44 N N 0.818 119.407 118.700 -0.185 0.000 2.455 44 N HA 0.343 5.075 4.740 -0.014 0.000 0.285 44 N C -1.290 174.150 175.510 -0.117 0.000 1.080 44 N CA -0.696 52.291 53.050 -0.104 0.000 0.932 44 N CB 3.163 41.622 38.487 -0.046 0.000 1.610 44 N HN 0.650 nan 8.380 nan 0.000 0.493 45 R N 1.313 121.765 120.500 -0.080 0.000 2.410 45 R HA 0.342 4.674 4.340 -0.014 0.000 0.288 45 R C -0.489 175.795 176.300 -0.027 0.000 1.051 45 R CA -0.053 56.012 56.100 -0.058 0.000 1.021 45 R CB 0.528 30.805 30.300 -0.039 0.000 1.032 45 R HN 0.552 nan 8.270 nan 0.000 0.481 46 N N -0.324 118.368 118.700 -0.014 0.000 2.459 46 N HA 0.177 4.908 4.740 -0.014 0.000 0.288 46 N C 0.425 175.935 175.510 -0.000 0.000 1.186 46 N CA -0.353 52.698 53.050 0.001 0.000 0.917 46 N CB 1.599 40.096 38.487 0.016 0.000 1.219 46 N HN 0.744 nan 8.380 nan 0.000 0.525 47 T N -2.610 111.947 114.554 0.004 0.000 2.833 47 T HA -0.200 4.142 4.350 -0.014 0.000 0.269 47 T C 1.119 175.817 174.700 -0.002 0.000 1.054 47 T CA 1.374 63.475 62.100 0.002 0.000 1.135 47 T CB -0.434 68.436 68.868 0.005 0.000 0.869 47 T HN 0.685 nan 8.240 nan 0.000 0.466 48 D N 1.479 121.878 120.400 -0.002 0.000 2.378 48 D HA 0.157 4.789 4.640 -0.014 0.000 0.222 48 D C 1.716 178.001 176.300 -0.024 0.000 0.980 48 D CA 0.834 54.826 54.000 -0.014 0.000 0.907 48 D CB -0.917 39.874 40.800 -0.016 0.000 0.899 48 D HN 0.681 nan 8.370 nan 0.000 0.527 49 G N -0.325 108.466 108.800 -0.016 0.000 2.194 49 G HA2 -0.259 3.692 3.960 -0.014 0.000 0.236 49 G HA3 -0.259 3.692 3.960 -0.014 0.000 0.236 49 G C 0.426 175.319 174.900 -0.012 0.000 0.987 49 G CA 0.359 45.449 45.100 -0.016 0.000 0.635 49 G HN 0.818 nan 8.290 nan 0.000 0.520 50 S N -0.376 115.316 115.700 -0.014 0.000 2.655 50 S HA 0.801 5.263 4.470 -0.014 0.000 0.265 50 S C -0.034 174.580 174.600 0.023 0.000 1.240 50 S CA 0.572 58.776 58.200 0.007 0.000 0.986 50 S CB 2.124 65.316 63.200 -0.014 0.000 0.985 50 S HN 0.712 nan 8.310 nan 0.000 0.562 51 T N 1.140 115.734 114.554 0.066 0.000 2.909 51 T HA 0.488 4.830 4.350 -0.014 0.000 0.299 51 T C -1.676 172.980 174.700 -0.075 0.000 1.073 51 T CA -0.747 61.310 62.100 -0.072 0.000 0.999 51 T CB 1.472 70.221 68.868 -0.198 0.000 1.098 51 T HN 0.622 nan 8.240 nan 0.000 0.477 52 D N 1.290 121.575 120.400 -0.191 0.000 2.177 52 D HA 0.457 5.089 4.640 -0.014 0.000 0.247 52 D C -0.949 175.195 176.300 -0.259 0.000 1.063 52 D CA -0.025 53.946 54.000 -0.049 0.000 0.867 52 D CB 1.122 41.937 40.800 0.024 0.000 1.168 52 D HN 0.406 nan 8.370 nan 0.000 0.445 53 Y N 0.104 120.465 120.300 0.102 0.000 2.462 53 Y HA 0.512 5.053 4.550 -0.015 0.000 0.346 53 Y C 1.086 177.042 175.900 0.093 0.000 0.976 53 Y CA -0.462 57.691 58.100 0.089 0.000 1.044 53 Y CB 2.170 40.679 38.460 0.082 0.000 1.230 53 Y HN 0.645 nan 8.280 nan 0.000 0.455 54 G N 1.670 110.600 108.800 0.216 0.000 2.741 54 G HA2 -0.306 3.645 3.960 -0.014 0.000 0.222 54 G HA3 -0.306 3.645 3.960 -0.014 0.000 0.222 54 G C 0.535 175.504 174.900 0.115 0.000 1.364 54 G CA -0.036 45.158 45.100 0.158 0.000 0.866 54 G HN 0.827 nan 8.290 nan 0.000 0.555 55 I N -0.287 120.334 120.570 0.084 0.000 2.248 55 I HA -0.063 4.098 4.170 -0.014 0.000 0.248 55 I C 2.141 178.275 176.117 0.027 0.000 1.107 55 I CA 2.072 63.398 61.300 0.043 0.000 1.373 55 I CB -0.111 37.869 38.000 -0.033 0.000 1.055 55 I HN 0.411 nan 8.210 nan 0.000 0.418 56 L N 0.229 121.492 121.223 0.067 0.000 2.769 56 L HA 0.206 4.537 4.340 -0.014 0.000 0.240 56 L C 0.143 177.213 176.870 0.334 0.000 1.163 56 L CA -0.156 54.751 54.840 0.112 0.000 0.962 56 L CB 0.036 42.146 42.059 0.084 0.000 1.258 56 L HN 0.165 nan 8.230 nan 0.000 0.513 57 Q N 1.091 121.032 119.800 0.235 0.000 2.439 57 Q HA -0.189 4.142 4.340 -0.014 0.000 0.325 57 Q C -0.126 176.035 176.000 0.268 0.000 1.372 57 Q CA 0.968 56.910 55.803 0.230 0.000 0.909 57 Q CB -1.682 27.179 28.738 0.205 0.000 1.167 57 Q HN 0.505 nan 8.270 nan 0.000 0.418 58 I N 1.037 121.774 120.570 0.278 0.000 2.556 58 I HA 0.032 4.194 4.170 -0.014 0.000 0.284 58 I C 1.338 177.653 176.117 0.331 0.000 1.114 58 I CA 0.142 61.588 61.300 0.244 0.000 1.418 58 I CB 0.460 38.581 38.000 0.200 0.000 1.394 58 I HN 0.171 nan 8.210 nan 0.000 0.552 59 N N 3.786 122.705 118.700 0.365 0.000 2.514 59 N HA 0.014 4.746 4.740 -0.014 0.000 0.277 59 N C 1.037 176.766 175.510 0.366 0.000 1.126 59 N CA -0.143 53.128 53.050 0.367 0.000 0.978 59 N CB 1.222 39.913 38.487 0.339 0.000 1.106 59 N HN 0.717 nan 8.380 nan 0.000 0.461 60 S N 3.134 119.000 115.700 0.276 0.000 2.481 60 S HA -0.097 4.365 4.470 -0.014 0.000 0.231 60 S C 1.737 176.313 174.600 -0.040 0.000 0.996 60 S CA 0.326 58.619 58.200 0.154 0.000 0.942 60 S CB 0.026 63.356 63.200 0.217 0.000 0.768 60 S HN 0.640 nan 8.310 nan 0.000 0.520 61 R N 0.206 120.619 120.500 -0.146 0.000 2.152 61 R HA 0.040 4.372 4.340 -0.014 0.000 0.232 61 R C 0.968 176.723 176.300 -0.908 0.000 1.117 61 R CA 1.746 57.520 56.100 -0.544 0.000 0.981 61 R CB -0.337 29.575 30.300 -0.647 0.000 0.870 61 R HN 0.695 nan 8.270 nan 0.000 0.451 62 W N -3.813 117.324 121.300 -0.271 0.000 3.520 62 W HA 0.248 4.899 4.660 -0.015 0.000 0.223 62 W C 1.213 177.283 176.519 -0.749 0.000 1.110 62 W CA -0.678 56.273 57.345 -0.655 0.000 1.552 62 W CB -0.295 28.450 29.460 -1.192 0.000 0.775 62 W HN -0.039 nan 8.180 nan 0.000 0.794 63 W N 0.473 121.899 121.300 0.211 0.000 2.683 63 W HA 0.247 4.898 4.660 -0.014 0.000 0.267 63 W C 0.956 177.507 176.519 0.053 0.000 1.243 63 W CA 0.285 57.702 57.345 0.121 0.000 1.380 63 W CB -0.342 29.182 29.460 0.108 0.000 1.063 63 W HN -0.282 nan 8.180 nan 0.000 0.599 64 c N -0.714 117.997 118.600 0.185 0.000 3.154 64 c HA 0.698 5.260 4.570 -0.014 0.000 0.312 64 c C -0.612 173.466 174.090 -0.020 0.000 1.349 64 c CA -1.379 54.987 56.329 0.062 0.000 1.518 64 c CB 1.004 43.523 42.510 0.014 0.000 1.934 64 c HN 0.187 nan 8.230 nan 0.000 0.462 65 N N 0.584 119.248 118.700 -0.060 0.000 2.424 65 N HA 0.495 5.227 4.740 -0.014 0.000 0.271 65 N C -0.011 175.432 175.510 -0.112 0.000 0.985 65 N CA -0.126 52.881 53.050 -0.071 0.000 0.921 65 N CB 1.106 39.562 38.487 -0.052 0.000 1.149 65 N HN 0.850 nan 8.380 nan 0.000 0.492 66 D N 2.275 122.620 120.400 -0.091 0.000 2.469 66 D HA 0.189 4.821 4.640 -0.014 0.000 0.213 66 D C 1.083 177.368 176.300 -0.025 0.000 1.135 66 D CA 0.202 54.152 54.000 -0.084 0.000 0.834 66 D CB -0.321 40.455 40.800 -0.040 0.000 1.009 66 D HN 0.717 nan 8.370 nan 0.000 0.507 67 G N 2.109 110.891 108.800 -0.029 0.000 2.189 67 G HA2 -0.389 3.563 3.960 -0.014 0.000 0.267 67 G HA3 -0.389 3.563 3.960 -0.014 0.000 0.267 67 G C 0.841 175.735 174.900 -0.010 0.000 0.975 67 G CA 0.612 45.700 45.100 -0.020 0.000 0.644 67 G HN 0.670 nan 8.290 nan 0.000 0.537 68 R N -1.208 119.292 120.500 -0.000 0.000 2.592 68 R HA 0.427 4.759 4.340 -0.014 0.000 0.439 68 R C -0.378 175.918 176.300 -0.006 0.000 0.995 68 R CA 0.200 56.302 56.100 0.003 0.000 1.141 68 R CB 0.031 30.345 30.300 0.022 0.000 1.495 68 R HN 0.139 nan 8.270 nan 0.000 0.579 69 T N 2.684 117.223 114.554 -0.026 0.000 3.155 69 T HA 0.335 4.676 4.350 -0.014 0.000 0.384 69 T C -2.658 171.991 174.700 -0.085 0.000 1.351 69 T CA -1.493 60.576 62.100 -0.053 0.000 1.198 69 T CB 1.629 70.463 68.868 -0.058 0.000 1.106 69 T HN 0.004 nan 8.240 nan 0.000 0.564 70 P HA 0.264 nan 4.420 nan 0.000 0.260 70 P C 1.102 178.329 177.300 -0.122 0.000 1.185 70 P CA 1.043 64.093 63.100 -0.083 0.000 0.763 70 P CB 0.273 31.936 31.700 -0.063 0.000 0.776 71 G N 2.104 110.828 108.800 -0.128 0.000 2.175 71 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.244 71 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.244 71 G C 0.353 175.103 174.900 -0.250 0.000 0.982 71 G CA 0.103 45.103 45.100 -0.167 0.000 0.641 71 G HN 0.744 nan 8.290 nan 0.000 0.527 72 S N -0.555 115.001 115.700 -0.240 0.000 2.573 72 S HA 0.501 4.963 4.470 -0.014 0.000 0.277 72 S C 1.117 175.578 174.600 -0.233 0.000 1.346 72 S CA 0.295 58.315 58.200 -0.300 0.000 1.034 72 S CB 1.819 64.896 63.200 -0.204 0.000 0.879 72 S HN 0.371 nan 8.310 nan 0.000 0.528 73 R N 0.722 121.073 120.500 -0.247 0.000 2.308 73 R HA 0.104 4.435 4.340 -0.014 0.000 0.202 73 R C 0.078 176.328 176.300 -0.084 0.000 0.898 73 R CA 0.160 56.182 56.100 -0.129 0.000 1.046 73 R CB -0.425 29.844 30.300 -0.052 0.000 1.026 73 R HN 0.869 nan 8.270 nan 0.000 0.512 74 N N 1.458 120.109 118.700 -0.081 0.000 2.699 74 N HA -0.192 4.539 4.740 -0.014 0.000 0.256 74 N C 0.405 175.927 175.510 0.020 0.000 0.993 74 N CA 0.234 53.275 53.050 -0.016 0.000 0.759 74 N CB -1.173 37.304 38.487 -0.016 0.000 0.906 74 N HN 0.297 nan 8.380 nan 0.000 0.541 75 L N -1.581 119.647 121.223 0.008 0.000 2.265 75 L HA -0.154 4.178 4.340 -0.014 0.000 0.215 75 L C 1.919 178.911 176.870 0.203 0.000 1.117 75 L CA 1.122 56.002 54.840 0.067 0.000 0.782 75 L CB -0.211 41.801 42.059 -0.078 0.000 0.914 75 L HN 0.474 nan 8.230 nan 0.000 0.441 76 c N -0.495 118.259 118.600 0.257 0.000 2.697 76 c HA 0.153 4.715 4.570 -0.014 0.000 0.267 76 c C 0.937 175.092 174.090 0.109 0.000 1.278 76 c CA -0.650 55.802 56.329 0.205 0.000 1.708 76 c CB -1.702 40.944 42.510 0.227 0.000 1.860 76 c HN 0.602 nan 8.230 nan 0.000 0.589 77 N N 1.352 120.102 118.700 0.083 0.000 2.667 77 N HA -0.173 4.559 4.740 -0.014 0.000 0.263 77 N C -0.768 174.760 175.510 0.029 0.000 1.038 77 N CA 0.962 54.038 53.050 0.043 0.000 0.749 77 N CB -0.985 37.522 38.487 0.034 0.000 0.892 77 N HN 0.770 nan 8.380 nan 0.000 0.546 78 I N -4.258 116.327 120.570 0.024 0.000 2.918 78 I HA 0.650 4.812 4.170 -0.014 0.000 0.301 78 I C -2.766 173.335 176.117 -0.027 0.000 1.312 78 I CA -2.430 58.872 61.300 0.003 0.000 1.007 78 I CB 2.751 40.758 38.000 0.011 0.000 1.281 78 I HN -0.254 nan 8.210 nan 0.000 0.440 79 P HA 0.172 nan 4.420 nan 0.000 0.280 79 P C 0.523 177.738 177.300 -0.142 0.000 1.244 79 P CA -0.198 62.850 63.100 -0.086 0.000 0.784 79 P CB 1.486 33.148 31.700 -0.064 0.000 0.913 80 c N 1.914 120.348 118.600 -0.277 0.000 2.403 80 c HA -0.146 4.416 4.570 -0.014 0.000 0.279 80 c C 2.968 176.823 174.090 -0.391 0.000 1.269 80 c CA 1.885 57.899 56.329 -0.525 0.000 1.774 80 c CB -1.945 39.783 42.510 -1.302 0.000 1.993 80 c HN 0.715 nan 8.230 nan 0.000 0.496 81 S N 1.885 117.440 115.700 -0.241 0.000 2.419 81 S HA -0.114 4.348 4.470 -0.014 0.000 0.233 81 S C 1.921 176.508 174.600 -0.021 0.000 1.016 81 S CA 1.330 59.486 58.200 -0.073 0.000 0.974 81 S CB -0.513 62.666 63.200 -0.034 0.000 0.786 81 S HN 0.661 nan 8.310 nan 0.000 0.492 82 A N 1.823 124.620 122.820 -0.037 0.000 2.019 82 A HA 0.187 4.498 4.320 -0.014 0.000 0.219 82 A C 2.151 179.744 177.584 0.015 0.000 1.164 82 A CA 1.142 53.175 52.037 -0.008 0.000 0.644 82 A CB -0.753 18.238 19.000 -0.014 0.000 0.805 82 A HN 0.596 nan 8.150 nan 0.000 0.449 83 L N -0.783 120.452 121.223 0.019 0.000 2.552 83 L HA 0.050 4.381 4.340 -0.014 0.000 0.227 83 L C 1.428 178.359 176.870 0.101 0.000 1.146 83 L CA 0.228 55.106 54.840 0.063 0.000 0.858 83 L CB -0.236 41.880 42.059 0.095 0.000 0.969 83 L HN 0.355 nan 8.230 nan 0.000 0.451 84 L N -1.544 119.740 121.223 0.103 0.000 2.607 84 L HA 0.137 4.469 4.340 -0.014 0.000 0.228 84 L C 1.366 178.295 176.870 0.098 0.000 1.123 84 L CA -0.196 54.717 54.840 0.121 0.000 0.890 84 L CB 0.089 42.231 42.059 0.139 0.000 1.103 84 L HN 0.090 nan 8.230 nan 0.000 0.468 85 S N 0.171 115.919 115.700 0.079 0.000 2.573 85 S HA -0.025 4.437 4.470 -0.014 0.000 0.277 85 S C 1.566 176.228 174.600 0.104 0.000 1.346 85 S CA 0.195 58.438 58.200 0.072 0.000 1.034 85 S CB 1.044 64.275 63.200 0.051 0.000 0.879 85 S HN 0.403 nan 8.310 nan 0.000 0.528 86 S N 1.713 117.468 115.700 0.092 0.000 2.423 86 S HA -0.066 4.396 4.470 -0.014 0.000 0.231 86 S C 0.438 175.149 174.600 0.185 0.000 1.014 86 S CA 0.645 58.918 58.200 0.122 0.000 0.965 86 S CB -0.456 62.760 63.200 0.026 0.000 0.785 86 S HN 0.827 nan 8.310 nan 0.000 0.495 87 D N 1.907 122.376 120.400 0.115 0.000 2.316 87 D HA 0.195 4.827 4.640 -0.014 0.000 0.245 87 D C 1.025 177.371 176.300 0.076 0.000 1.171 87 D CA -0.685 53.376 54.000 0.101 0.000 0.856 87 D CB 0.571 41.400 40.800 0.048 0.000 1.090 87 D HN 0.425 nan 8.370 nan 0.000 0.476 88 I N 0.837 121.442 120.570 0.058 0.000 3.444 88 I HA -0.029 4.133 4.170 -0.014 0.000 0.287 88 I C 1.156 177.231 176.117 -0.070 0.000 1.302 88 I CA -0.077 61.198 61.300 -0.040 0.000 1.368 88 I CB -0.344 37.549 38.000 -0.178 0.000 1.048 88 I HN 0.144 nan 8.210 nan 0.000 0.487 89 T N 2.060 116.584 114.554 -0.050 0.000 2.624 89 T HA -0.277 4.065 4.350 -0.014 0.000 0.268 89 T C 2.159 176.817 174.700 -0.070 0.000 1.041 89 T CA 2.246 64.305 62.100 -0.068 0.000 1.159 89 T CB -0.390 68.451 68.868 -0.045 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.434 90 A N 1.091 123.887 122.820 -0.040 0.000 1.902 90 A HA -0.105 4.206 4.320 -0.014 0.000 0.217 90 A C 2.652 180.214 177.584 -0.036 0.000 1.181 90 A CA 2.060 54.080 52.037 -0.029 0.000 0.623 90 A CB -0.931 18.065 19.000 -0.007 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.443 91 S N -0.647 115.030 115.700 -0.037 0.000 2.382 91 S HA -0.112 4.350 4.470 -0.014 0.000 0.228 91 S C 1.892 176.434 174.600 -0.096 0.000 1.027 91 S CA 1.386 59.565 58.200 -0.035 0.000 0.991 91 S CB -0.358 62.825 63.200 -0.028 0.000 0.823 91 S HN 0.350 nan 8.310 nan 0.000 0.469 92 V N 2.483 122.301 119.914 -0.161 0.000 2.358 92 V HA -0.185 3.927 4.120 -0.014 0.000 0.246 92 V C 1.818 177.751 176.094 -0.269 0.000 1.047 92 V CA 1.695 63.833 62.300 -0.270 0.000 1.035 92 V CB -0.909 30.733 31.823 -0.302 0.000 0.658 92 V HN 0.509 nan 8.190 nan 0.000 0.452 93 N N -0.904 117.686 118.700 -0.184 0.000 2.166 93 N HA -0.216 4.516 4.740 -0.014 0.000 0.186 93 N C 1.889 177.328 175.510 -0.119 0.000 1.019 93 N CA 1.506 54.464 53.050 -0.154 0.000 0.856 93 N CB -0.280 38.154 38.487 -0.089 0.000 0.993 93 N HN 0.497 nan 8.380 nan 0.000 0.426 94 c N 0.761 119.312 118.600 -0.082 0.000 2.466 94 c HA 0.150 4.712 4.570 -0.014 0.000 0.278 94 c C 2.893 176.901 174.090 -0.136 0.000 1.288 94 c CA 0.749 57.043 56.329 -0.058 0.000 1.722 94 c CB -1.124 41.387 42.510 0.002 0.000 2.017 94 c HN 0.477 nan 8.230 nan 0.000 0.488 95 A N 0.373 123.139 122.820 -0.090 0.000 1.940 95 A HA -0.216 4.096 4.320 -0.014 0.000 0.219 95 A C 2.184 179.758 177.584 -0.017 0.000 1.176 95 A CA 1.905 53.974 52.037 0.053 0.000 0.631 95 A CB -0.596 18.420 19.000 0.027 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.446 96 K N -0.202 120.057 120.400 -0.235 0.000 2.097 96 K HA -0.157 4.154 4.320 -0.014 0.000 0.206 96 K C 2.017 178.616 176.600 -0.002 0.000 1.049 96 K CA 1.731 57.832 56.287 -0.309 0.000 0.933 96 K CB -0.156 31.996 32.500 -0.580 0.000 0.717 96 K HN 0.510 nan 8.250 nan 0.000 0.442 97 K N 0.541 120.912 120.400 -0.048 0.000 2.062 97 K HA -0.038 4.273 4.320 -0.014 0.000 0.205 97 K C 2.114 178.653 176.600 -0.102 0.000 1.051 97 K CA 1.034 57.328 56.287 0.011 0.000 0.941 97 K CB -0.098 32.445 32.500 0.072 0.000 0.719 97 K HN 0.079 nan 8.250 nan 0.000 0.440 98 I N 0.756 121.069 120.570 -0.429 0.000 2.142 98 I HA -0.255 3.906 4.170 -0.014 0.000 0.240 98 I C 2.346 178.321 176.117 -0.237 0.000 1.078 98 I CA 0.999 61.863 61.300 -0.727 0.000 1.343 98 I CB -0.282 37.057 38.000 -1.101 0.000 1.046 98 I HN -0.023 nan 8.210 nan 0.000 0.405 99 V N -0.044 119.894 119.914 0.040 0.000 2.913 99 V HA -0.185 3.926 4.120 -0.014 0.000 0.260 99 V C 2.039 178.236 176.094 0.172 0.000 1.098 99 V CA 1.998 64.406 62.300 0.181 0.000 1.121 99 V CB -0.118 31.968 31.823 0.438 0.000 0.714 99 V HN 0.374 nan 8.190 nan 0.000 0.487 100 S N -0.718 115.080 115.700 0.164 0.000 2.575 100 S HA 0.001 4.462 4.470 -0.014 0.000 0.215 100 S C 1.301 175.957 174.600 0.094 0.000 0.966 100 S CA 0.550 58.836 58.200 0.143 0.000 0.911 100 S CB -0.036 63.267 63.200 0.173 0.000 0.780 100 S HN 0.709 nan 8.310 nan 0.000 0.514 101 D N 0.999 121.444 120.400 0.075 0.000 2.378 101 D HA 0.109 4.741 4.640 -0.014 0.000 0.227 101 D C 1.485 177.809 176.300 0.040 0.000 1.012 101 D CA 1.090 55.139 54.000 0.081 0.000 0.905 101 D CB -0.126 40.752 40.800 0.130 0.000 0.895 101 D HN 0.454 nan 8.370 nan 0.000 0.532 102 G N -0.144 108.679 108.800 0.038 0.000 2.391 102 G HA2 -0.264 3.688 3.960 -0.014 0.000 0.204 102 G HA3 -0.264 3.688 3.960 -0.014 0.000 0.204 102 G C 0.922 175.840 174.900 0.030 0.000 1.012 102 G CA 0.059 45.176 45.100 0.028 0.000 0.651 102 G HN 0.371 nan 8.290 nan 0.000 0.494 103 N N 1.219 119.929 118.700 0.017 0.000 2.214 103 N HA 0.448 5.180 4.740 -0.014 0.000 0.214 103 N C 1.402 176.936 175.510 0.041 0.000 1.132 103 N CA 0.830 53.897 53.050 0.027 0.000 0.856 103 N CB 0.939 39.428 38.487 0.003 0.000 1.020 103 N HN 1.176 nan 8.380 nan 0.000 0.509 104 G N 1.781 110.611 108.800 0.048 0.000 2.582 104 G HA2 -0.381 3.570 3.960 -0.014 0.000 0.288 104 G HA3 -0.381 3.570 3.960 -0.014 0.000 0.288 104 G C 0.717 175.502 174.900 -0.191 0.000 1.247 104 G CA 0.187 45.312 45.100 0.040 0.000 0.972 104 G HN 0.188 nan 8.290 nan 0.000 0.557 105 M N 1.506 120.719 119.600 -0.645 0.000 2.659 105 M HA 0.022 4.494 4.480 -0.014 0.000 0.243 105 M C 1.971 178.131 176.300 -0.232 0.000 1.111 105 M CA 0.537 55.298 55.300 -0.898 0.000 1.070 105 M CB -0.383 30.697 32.600 -2.533 0.000 1.525 105 M HN 0.468 nan 8.290 nan 0.000 0.517 106 N N 0.973 119.704 118.700 0.051 0.000 2.520 106 N HA -0.051 4.681 4.740 -0.014 0.000 0.185 106 N C 1.598 177.190 175.510 0.137 0.000 1.068 106 N CA 0.902 54.130 53.050 0.297 0.000 0.911 106 N CB 0.006 38.636 38.487 0.238 0.000 0.961 106 N HN 0.341 nan 8.380 nan 0.000 0.446 107 A N 0.160 122.963 122.820 -0.029 0.000 2.070 107 A HA -0.103 4.209 4.320 -0.014 0.000 0.220 107 A C 0.646 178.062 177.584 -0.279 0.000 1.159 107 A CA 0.559 52.444 52.037 -0.254 0.000 0.656 107 A CB -0.174 18.468 19.000 -0.597 0.000 0.800 107 A HN 0.279 nan 8.150 nan 0.000 0.453 108 W N 0.202 121.502 121.300 0.001 0.000 2.291 108 W HA 0.392 5.044 4.660 -0.013 0.000 0.312 108 W C 0.601 177.195 176.519 0.125 0.000 1.061 108 W CA -0.860 56.513 57.345 0.047 0.000 1.296 108 W CB 1.193 30.655 29.460 0.003 0.000 1.223 108 W HN -0.015 nan 8.180 nan 0.000 0.421 109 V N 3.612 123.677 119.914 0.251 0.000 2.332 109 V HA -0.333 3.778 4.120 -0.014 0.000 0.248 109 V C 2.284 178.474 176.094 0.160 0.000 1.055 109 V CA 2.638 65.042 62.300 0.173 0.000 1.038 109 V CB -1.101 30.787 31.823 0.108 0.000 0.651 109 V HN 0.693 nan 8.190 nan 0.000 0.450 110 A N -0.998 121.936 122.820 0.191 0.000 1.969 110 A HA -0.255 4.057 4.320 -0.014 0.000 0.218 110 A C 1.934 179.601 177.584 0.139 0.000 1.169 110 A CA 1.741 53.857 52.037 0.133 0.000 0.635 110 A CB -0.803 18.300 19.000 0.173 0.000 0.810 110 A HN 0.757 nan 8.150 nan 0.000 0.445 111 W N 0.519 121.854 121.300 0.058 0.000 2.379 111 W HA -0.117 4.534 4.660 -0.015 0.000 0.307 111 W C 2.368 178.891 176.519 0.008 0.000 1.200 111 W CA 1.808 59.151 57.345 -0.003 0.000 1.297 111 W CB -0.214 29.201 29.460 -0.075 0.000 1.140 111 W HN 0.247 nan 8.180 nan 0.000 0.507 112 R N 0.172 120.721 120.500 0.083 0.000 2.083 112 R HA -0.183 4.149 4.340 -0.014 0.000 0.237 112 R C 1.652 177.818 176.300 -0.223 0.000 1.137 112 R CA 1.865 57.893 56.100 -0.120 0.000 0.951 112 R CB -0.594 29.778 30.300 0.120 0.000 0.851 112 R HN 0.207 nan 8.270 nan 0.000 0.434 113 N N -0.114 118.509 118.700 -0.129 0.000 2.424 113 N HA -0.018 4.714 4.740 -0.014 0.000 0.178 113 N C 0.905 176.294 175.510 -0.201 0.000 1.060 113 N CA 0.746 53.711 53.050 -0.142 0.000 0.901 113 N CB 0.359 38.791 38.487 -0.091 0.000 0.979 113 N HN 0.294 nan 8.380 nan 0.000 0.451 114 R N -1.622 118.734 120.500 -0.240 0.000 2.513 114 R HA 0.321 4.653 4.340 -0.014 0.000 0.245 114 R C 0.954 177.154 176.300 -0.167 0.000 0.908 114 R CA 0.043 55.972 56.100 -0.284 0.000 1.023 114 R CB 0.467 30.430 30.300 -0.562 0.000 1.338 114 R HN 0.099 nan 8.270 nan 0.000 0.575 115 c N 0.675 119.114 118.600 -0.268 0.000 2.478 115 c HA 0.192 4.754 4.570 -0.014 0.000 0.397 115 c C 1.018 174.819 174.090 -0.482 0.000 1.360 115 c CA -0.464 55.711 56.329 -0.257 0.000 2.191 115 c CB 0.126 42.482 42.510 -0.255 0.000 2.654 115 c HN 0.260 nan 8.230 nan 0.000 0.548 116 K N 1.398 121.201 120.400 -0.995 0.000 2.491 116 K HA 0.275 4.586 4.320 -0.014 0.000 0.279 116 K C 1.121 177.501 176.600 -0.367 0.000 1.026 116 K CA 1.270 56.992 56.287 -0.942 0.000 1.070 116 K CB -0.226 31.588 32.500 -1.144 0.000 0.887 116 K HN 0.651 nan 8.250 nan 0.000 0.481 117 G N 2.642 111.332 108.800 -0.183 0.000 2.155 117 G HA2 -0.299 3.652 3.960 -0.014 0.000 0.257 117 G HA3 -0.299 3.652 3.960 -0.014 0.000 0.257 117 G C 0.154 175.028 174.900 -0.043 0.000 0.983 117 G CA 0.787 45.840 45.100 -0.078 0.000 0.676 117 G HN 0.852 nan 8.290 nan 0.000 0.528 118 T N -2.876 111.662 114.554 -0.026 0.000 2.922 118 T HA 0.562 4.904 4.350 -0.014 0.000 0.281 118 T C -0.123 174.619 174.700 0.069 0.000 1.005 118 T CA 0.133 62.248 62.100 0.025 0.000 0.982 118 T CB 2.038 70.941 68.868 0.057 0.000 1.158 118 T HN 0.100 nan 8.240 nan 0.000 0.566 119 D N 1.009 121.452 120.400 0.072 0.000 2.508 119 D HA 0.171 4.803 4.640 -0.014 0.000 0.224 119 D C 1.497 177.879 176.300 0.138 0.000 1.171 119 D CA -0.483 53.562 54.000 0.074 0.000 1.006 119 D CB -0.208 40.608 40.800 0.026 0.000 1.073 119 D HN 0.512 nan 8.370 nan 0.000 0.513 120 V N 1.199 121.240 119.914 0.212 0.000 3.141 120 V HA -0.166 3.946 4.120 -0.014 0.000 0.265 120 V C 1.753 178.043 176.094 0.327 0.000 1.126 120 V CA 0.906 63.438 62.300 0.386 0.000 1.141 120 V CB -0.746 31.277 31.823 0.333 0.000 0.743 120 V HN 0.243 nan 8.190 nan 0.000 0.492 121 Q N 2.069 121.977 119.800 0.179 0.000 2.135 121 Q HA -0.002 4.330 4.340 -0.014 0.000 0.204 121 Q C 2.403 178.455 176.000 0.087 0.000 0.981 121 Q CA 2.156 58.037 55.803 0.129 0.000 0.856 121 Q CB -0.909 27.876 28.738 0.079 0.000 0.902 121 Q HN 0.730 nan 8.270 nan 0.000 0.425 122 A N -0.386 122.434 122.820 0.000 0.000 2.024 122 A HA -0.184 4.127 4.320 -0.014 0.000 0.220 122 A C 1.476 178.948 177.584 -0.187 0.000 1.164 122 A CA 1.136 53.088 52.037 -0.142 0.000 0.643 122 A CB -1.000 17.834 19.000 -0.276 0.000 0.806 122 A HN 0.593 nan 8.150 nan 0.000 0.451 123 W N -0.059 121.278 121.300 0.061 0.000 2.525 123 W HA 0.043 4.693 4.660 -0.016 0.000 0.259 123 W C 1.686 178.238 176.519 0.055 0.000 1.253 123 W CA 0.947 58.332 57.345 0.068 0.000 1.262 123 W CB -0.103 29.406 29.460 0.082 0.000 1.122 123 W HN 0.531 nan 8.180 nan 0.000 0.607 124 I N -2.425 118.276 120.570 0.219 0.000 4.154 124 I HA 0.345 4.506 4.170 -0.014 0.000 0.334 124 I C 0.999 177.162 176.117 0.076 0.000 1.371 124 I CA -0.624 60.761 61.300 0.142 0.000 1.110 124 I CB -0.304 37.775 38.000 0.133 0.000 1.085 124 I HN -0.341 nan 8.210 nan 0.000 0.398 125 R N 2.148 122.677 120.500 0.047 0.000 2.570 125 R HA 0.325 4.657 4.340 -0.014 0.000 0.277 125 R C 1.300 177.608 176.300 0.013 0.000 1.039 125 R CA 1.579 57.688 56.100 0.016 0.000 1.065 125 R CB 0.327 30.618 30.300 -0.015 0.000 0.964 125 R HN 0.557 nan 8.270 nan 0.000 0.428 126 G N 2.496 111.303 108.800 0.012 0.000 2.199 126 G HA2 -0.301 3.651 3.960 -0.014 0.000 0.254 126 G HA3 -0.301 3.651 3.960 -0.014 0.000 0.254 126 G C -0.036 174.873 174.900 0.015 0.000 0.982 126 G CA 0.144 45.250 45.100 0.010 0.000 0.632 126 G HN 0.683 nan 8.290 nan 0.000 0.529 127 c N 0.690 119.304 118.600 0.023 0.000 2.463 127 c HA 0.698 5.259 4.570 -0.014 0.000 0.380 127 c C 1.005 175.106 174.090 0.018 0.000 1.264 127 c CA -0.787 55.555 56.329 0.022 0.000 2.161 127 c CB 1.010 43.537 42.510 0.029 0.000 2.515 127 c HN 0.585 nan 8.230 nan 0.000 0.565 128 R N 2.630 123.138 120.500 0.013 0.000 2.196 128 R HA 0.630 4.962 4.340 -0.014 0.000 0.340 128 R C -0.916 175.391 176.300 0.011 0.000 1.043 128 R CA -0.127 55.980 56.100 0.011 0.000 0.883 128 R CB 0.094 30.399 30.300 0.007 0.000 1.078 128 R HN 0.757 nan 8.270 nan 0.000 0.462 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 129 L CA 0.000 54.847 54.840 0.011 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