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 2zyp_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 0.000 176.649 176.600 0.081 0.000 0.988 1 K CA 0.000 56.290 56.287 0.004 0.000 0.838 1 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 2 V N 5.503 125.444 119.914 0.044 0.000 2.334 2 V HA 0.355 4.471 4.120 -0.008 0.000 0.267 2 V C -0.144 176.008 176.094 0.097 0.000 1.040 2 V CA -0.446 61.934 62.300 0.133 0.000 0.866 2 V CB -0.077 31.812 31.823 0.109 0.000 1.019 2 V HN 0.542 nan 8.190 nan 0.000 0.468 3 F N 2.924 122.914 119.950 0.068 0.000 2.471 3 F HA 0.474 4.994 4.527 -0.011 0.000 0.353 3 F C 1.413 177.181 175.800 -0.052 0.000 1.113 3 F CA 0.595 58.581 58.000 -0.024 0.000 1.262 3 F CB 0.708 39.643 39.000 -0.108 0.000 1.146 3 F HN 0.550 nan 8.300 nan 0.000 0.578 4 G N 2.702 111.538 108.800 0.061 0.000 2.569 4 G HA2 0.120 4.075 3.960 -0.008 0.000 0.249 4 G HA3 0.120 4.075 3.960 -0.008 0.000 0.249 4 G C 0.888 175.677 174.900 -0.184 0.000 1.216 4 G CA -0.531 44.571 45.100 0.005 0.000 0.845 4 G HN 0.813 nan 8.290 nan 0.000 0.568 5 R N 0.226 120.602 120.500 -0.205 0.000 2.082 5 R HA -0.137 4.198 4.340 -0.008 0.000 0.234 5 R C 2.405 178.580 176.300 -0.208 0.000 1.136 5 R CA 2.208 58.089 56.100 -0.365 0.000 0.935 5 R CB -0.662 29.677 30.300 0.064 0.000 0.842 5 R HN 0.551 nan 8.270 nan 0.000 0.430 6 c N 0.584 119.146 118.600 -0.064 0.000 2.435 6 c HA -0.017 4.549 4.570 -0.008 0.000 0.279 6 c C 2.505 176.583 174.090 -0.021 0.000 1.321 6 c CA 0.633 56.947 56.329 -0.026 0.000 1.752 6 c CB -0.784 41.727 42.510 0.002 0.000 1.959 6 c HN 0.653 nan 8.230 nan 0.000 0.500 7 E N 0.640 120.839 120.200 -0.001 0.000 2.058 7 E HA -0.253 4.092 4.350 -0.008 0.000 0.194 7 E C 2.038 178.726 176.600 0.146 0.000 0.997 7 E CA 1.208 57.660 56.400 0.085 0.000 0.801 7 E CB -0.173 29.589 29.700 0.104 0.000 0.746 7 E HN 0.504 nan 8.360 nan 0.000 0.450 8 L N 0.759 121.994 121.223 0.021 0.000 2.056 8 L HA -0.054 4.282 4.340 -0.008 0.000 0.207 8 L C 2.275 179.027 176.870 -0.196 0.000 1.078 8 L CA 2.068 56.755 54.840 -0.255 0.000 0.749 8 L CB -0.740 40.988 42.059 -0.552 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.330 122.409 122.820 -0.135 0.000 1.892 9 A HA -0.215 4.101 4.320 -0.008 0.000 0.218 9 A C 2.464 180.023 177.584 -0.042 0.000 1.188 9 A CA 2.181 54.181 52.037 -0.060 0.000 0.631 9 A CB -1.271 17.723 19.000 -0.011 0.000 0.822 9 A HN 0.579 nan 8.150 nan 0.000 0.447 10 A N -0.392 122.413 122.820 -0.026 0.000 1.902 10 A HA 0.163 4.479 4.320 -0.008 0.000 0.217 10 A C 2.515 180.080 177.584 -0.031 0.000 1.181 10 A CA 2.188 54.215 52.037 -0.017 0.000 0.623 10 A CB -1.002 17.998 19.000 0.000 0.000 0.818 10 A HN 1.095 nan 8.150 nan 0.000 0.443 11 A N -0.678 122.133 122.820 -0.015 0.000 1.898 11 A HA -0.071 4.244 4.320 -0.008 0.000 0.216 11 A C 2.262 179.843 177.584 -0.005 0.000 1.181 11 A CA 1.727 53.765 52.037 0.003 0.000 0.620 11 A CB -0.517 18.518 19.000 0.060 0.000 0.819 11 A HN 0.517 nan 8.150 nan 0.000 0.442 12 M N -0.863 118.684 119.600 -0.087 0.000 2.117 12 M HA -0.152 4.323 4.480 -0.008 0.000 0.262 12 M C 2.283 178.510 176.300 -0.121 0.000 1.065 12 M CA 1.970 57.187 55.300 -0.138 0.000 1.114 12 M CB -0.274 32.213 32.600 -0.189 0.000 1.361 12 M HN 0.464 nan 8.290 nan 0.000 0.408 13 K N 0.511 120.862 120.400 -0.081 0.000 2.026 13 K HA -0.209 4.107 4.320 -0.008 0.000 0.208 13 K C 2.126 178.677 176.600 -0.080 0.000 1.048 13 K CA 1.496 57.747 56.287 -0.061 0.000 0.929 13 K CB -0.120 32.362 32.500 -0.030 0.000 0.713 13 K HN 0.165 nan 8.250 nan 0.000 0.439 14 R N -0.195 120.236 120.500 -0.115 0.000 2.105 14 R HA -0.164 4.171 4.340 -0.008 0.000 0.239 14 R C 1.310 177.468 176.300 -0.238 0.000 1.135 14 R CA 1.966 57.954 56.100 -0.187 0.000 0.967 14 R CB -0.243 29.902 30.300 -0.259 0.000 0.861 14 R HN 0.414 nan 8.270 nan 0.000 0.442 15 H N -1.523 117.473 119.070 -0.124 0.000 2.543 15 H HA 0.183 4.735 4.556 -0.006 0.000 0.269 15 H C 0.748 175.962 175.328 -0.190 0.000 1.005 15 H CA 0.545 56.498 56.048 -0.157 0.000 1.146 15 H CB 0.706 30.349 29.762 -0.199 0.000 1.353 15 H HN 0.597 nan 8.280 nan 0.000 0.595 16 G N 0.444 109.200 108.800 -0.072 0.000 2.137 16 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.237 16 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.237 16 G C 0.856 175.688 174.900 -0.113 0.000 1.002 16 G CA 0.314 45.378 45.100 -0.060 0.000 0.702 16 G HN 0.422 nan 8.290 nan 0.000 0.515 17 L N -0.212 120.857 121.223 -0.256 0.000 2.270 17 L HA 0.143 4.479 4.340 -0.008 0.000 0.210 17 L C 1.363 178.144 176.870 -0.149 0.000 1.104 17 L CA 0.380 54.925 54.840 -0.493 0.000 0.804 17 L CB -0.054 41.400 42.059 -1.009 0.000 0.937 17 L HN 0.256 nan 8.230 nan 0.000 0.450 18 D N 0.980 121.377 120.400 -0.005 0.000 2.412 18 D HA -0.090 4.546 4.640 -0.008 0.000 0.257 18 D C 0.663 177.071 176.300 0.181 0.000 1.217 18 D CA 0.525 54.606 54.000 0.135 0.000 0.897 18 D CB 0.208 41.059 40.800 0.084 0.000 1.132 18 D HN 0.038 nan 8.370 nan 0.000 0.493 19 N N 2.440 121.301 118.700 0.267 0.000 2.800 19 N HA -0.295 4.440 4.740 -0.008 0.000 0.250 19 N C -1.051 174.597 175.510 0.231 0.000 1.078 19 N CA 0.387 53.564 53.050 0.213 0.000 0.804 19 N CB -1.984 36.569 38.487 0.110 0.000 1.135 19 N HN 0.511 nan 8.380 nan 0.000 0.565 20 Y N 1.941 122.378 120.300 0.228 0.000 2.544 20 Y HA 0.184 4.731 4.550 -0.005 0.000 0.330 20 Y C 1.209 177.311 175.900 0.338 0.000 1.136 20 Y CA 0.313 58.530 58.100 0.196 0.000 1.417 20 Y CB 0.441 38.937 38.460 0.059 0.000 1.229 20 Y HN 0.116 nan 8.280 nan 0.000 0.532 21 R N 3.952 124.318 120.500 -0.224 0.000 3.741 21 R HA -0.234 4.101 4.340 -0.008 0.000 0.292 21 R C 0.990 177.306 176.300 0.027 0.000 1.176 21 R CA 1.064 57.146 56.100 -0.030 0.000 0.794 21 R CB -2.132 28.274 30.300 0.177 0.000 1.213 21 R HN 1.387 nan 8.270 nan 0.000 0.494 22 G N -1.454 107.338 108.800 -0.012 0.000 2.157 22 G HA2 -0.359 3.596 3.960 -0.008 0.000 0.248 22 G HA3 -0.359 3.596 3.960 -0.008 0.000 0.248 22 G C -0.236 174.542 174.900 -0.203 0.000 0.979 22 G CA 0.416 45.437 45.100 -0.133 0.000 0.650 22 G HN 0.379 nan 8.290 nan 0.000 0.529 23 Y N 2.362 122.733 120.300 0.119 0.000 2.404 23 Y HA 0.523 5.069 4.550 -0.007 0.000 0.344 23 Y C 1.252 177.271 175.900 0.198 0.000 0.970 23 Y CA -0.241 57.894 58.100 0.059 0.000 1.180 23 Y CB 1.141 39.472 38.460 -0.215 0.000 1.138 23 Y HN 0.379 nan 8.280 nan 0.000 0.510 24 S N 2.549 118.392 115.700 0.239 0.000 2.576 24 S HA -0.035 4.430 4.470 -0.008 0.000 0.272 24 S C 1.194 175.991 174.600 0.328 0.000 1.352 24 S CA -0.739 57.605 58.200 0.240 0.000 1.021 24 S CB 0.738 64.037 63.200 0.166 0.000 0.887 24 S HN 0.771 nan 8.310 nan 0.000 0.542 25 L N 3.004 124.407 121.223 0.299 0.000 2.043 25 L HA 0.033 4.368 4.340 -0.008 0.000 0.212 25 L C 2.432 179.467 176.870 0.274 0.000 1.075 25 L CA 2.525 57.549 54.840 0.307 0.000 0.752 25 L CB -1.552 40.611 42.059 0.174 0.000 0.891 25 L HN 1.009 nan 8.230 nan 0.000 0.432 26 G N -0.932 108.009 108.800 0.235 0.000 2.442 26 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.219 26 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.219 26 G C 1.501 176.528 174.900 0.212 0.000 1.141 26 G CA 0.828 46.086 45.100 0.265 0.000 0.763 26 G HN 0.493 nan 8.290 nan 0.000 0.554 27 N N 0.203 119.003 118.700 0.167 0.000 2.120 27 N HA -0.122 4.613 4.740 -0.008 0.000 0.188 27 N C 1.993 177.404 175.510 -0.167 0.000 1.024 27 N CA 1.285 54.383 53.050 0.080 0.000 0.852 27 N CB -0.288 38.212 38.487 0.021 0.000 1.003 27 N HN 0.598 nan 8.380 nan 0.000 0.424 28 W N 1.108 122.363 121.300 -0.075 0.000 2.381 28 W HA -0.033 4.624 4.660 -0.006 0.000 0.301 28 W C 2.373 178.762 176.519 -0.217 0.000 1.205 28 W CA 0.078 57.285 57.345 -0.229 0.000 1.285 28 W CB -0.691 28.641 29.460 -0.212 0.000 1.133 28 W HN -0.193 nan 8.180 nan 0.000 0.521 29 V N -0.399 119.559 119.914 0.074 0.000 2.358 29 V HA -0.339 3.777 4.120 -0.008 0.000 0.246 29 V C 2.190 178.114 176.094 -0.283 0.000 1.047 29 V CA 1.715 64.010 62.300 -0.010 0.000 1.035 29 V CB -1.276 30.600 31.823 0.087 0.000 0.658 29 V HN 0.425 nan 8.190 nan 0.000 0.452 30 c N 0.455 118.727 118.600 -0.546 0.000 2.413 30 c HA -0.146 4.420 4.570 -0.008 0.000 0.276 30 c C 3.113 176.884 174.090 -0.531 0.000 1.236 30 c CA 0.985 56.694 56.329 -1.034 0.000 1.735 30 c CB -1.232 40.914 42.510 -0.607 0.000 2.031 30 c HN 0.589 nan 8.230 nan 0.000 0.474 31 A N 0.404 123.091 122.820 -0.223 0.000 1.883 31 A HA 0.034 4.350 4.320 -0.008 0.000 0.217 31 A C 2.493 179.948 177.584 -0.215 0.000 1.186 31 A CA 2.499 54.441 52.037 -0.158 0.000 0.624 31 A CB -1.283 17.500 19.000 -0.360 0.000 0.822 31 A HN 0.887 nan 8.150 nan 0.000 0.444 32 A N -0.198 122.497 122.820 -0.209 0.000 1.933 32 A HA -0.162 4.154 4.320 -0.008 0.000 0.218 32 A C 2.056 179.476 177.584 -0.272 0.000 1.175 32 A CA 2.434 54.400 52.037 -0.120 0.000 0.628 32 A CB -0.439 18.583 19.000 0.036 0.000 0.814 32 A HN 0.510 nan 8.150 nan 0.000 0.444 33 K N -0.577 119.464 120.400 -0.599 0.000 2.009 33 K HA -0.137 4.179 4.320 -0.008 0.000 0.210 33 K C 1.266 177.370 176.600 -0.827 0.000 1.049 33 K CA 2.033 57.573 56.287 -1.245 0.000 0.929 33 K CB -0.604 30.861 32.500 -1.726 0.000 0.714 33 K HN 0.369 nan 8.250 nan 0.000 0.440 34 F N 1.032 120.773 119.950 -0.350 0.000 2.615 34 F HA 0.149 4.671 4.527 -0.008 0.000 0.297 34 F C 2.063 177.794 175.800 -0.114 0.000 1.124 34 F CA 0.457 58.339 58.000 -0.196 0.000 1.451 34 F CB -0.081 38.831 39.000 -0.146 0.000 1.103 34 F HN 0.071 nan 8.300 nan 0.000 0.569 35 E N -0.132 120.085 120.200 0.029 0.000 2.051 35 E HA -0.075 4.270 4.350 -0.008 0.000 0.189 35 E C 2.003 178.615 176.600 0.019 0.000 0.979 35 E CA 1.716 58.150 56.400 0.056 0.000 0.803 35 E CB -0.342 29.401 29.700 0.072 0.000 0.761 35 E HN 0.397 nan 8.360 nan 0.000 0.451 36 S N -0.736 114.939 115.700 -0.042 0.000 2.787 36 S HA 0.088 4.553 4.470 -0.008 0.000 0.255 36 S C 0.526 175.085 174.600 -0.067 0.000 1.051 36 S CA 0.151 58.339 58.200 -0.020 0.000 1.124 36 S CB 0.227 63.443 63.200 0.027 0.000 1.104 36 S HN 0.061 nan 8.310 nan 0.000 0.623 37 N N 1.269 119.838 118.700 -0.218 0.000 2.721 37 N HA -0.230 4.505 4.740 -0.008 0.000 0.249 37 N C -0.468 174.906 175.510 -0.228 0.000 1.072 37 N CA 0.939 53.773 53.050 -0.360 0.000 0.710 37 N CB -2.297 36.090 38.487 -0.166 0.000 0.993 37 N HN 0.581 nan 8.380 nan 0.000 0.547 38 F N -3.944 115.989 119.950 -0.028 0.000 2.953 38 F HA -0.260 4.262 4.527 -0.009 0.000 0.292 38 F C 0.794 176.660 175.800 0.111 0.000 0.747 38 F CA 0.600 58.616 58.000 0.026 0.000 1.222 38 F CB -2.115 36.927 39.000 0.070 0.000 1.457 38 F HN 0.388 nan 8.300 nan 0.000 0.383 39 N N 1.051 119.879 118.700 0.212 0.000 2.439 39 N HA 0.256 4.992 4.740 -0.008 0.000 0.249 39 N C 1.244 176.850 175.510 0.160 0.000 1.003 39 N CA 0.699 53.855 53.050 0.176 0.000 0.942 39 N CB 1.221 39.772 38.487 0.106 0.000 1.115 39 N HN 0.242 nan 8.380 nan 0.000 0.505 40 T N 0.802 115.476 114.554 0.199 0.000 2.929 40 T HA -0.143 4.202 4.350 -0.008 0.000 0.271 40 T C 1.046 175.822 174.700 0.127 0.000 1.085 40 T CA 1.232 63.432 62.100 0.167 0.000 1.125 40 T CB -0.044 68.947 68.868 0.206 0.000 0.874 40 T HN 0.563 nan 8.240 nan 0.000 0.494 41 Q N 0.815 120.682 119.800 0.111 0.000 2.403 41 Q HA 0.433 4.769 4.340 -0.008 0.000 0.203 41 Q C 0.904 176.952 176.000 0.081 0.000 0.932 41 Q CA -0.082 55.778 55.803 0.095 0.000 0.945 41 Q CB 0.060 28.844 28.738 0.076 0.000 1.045 41 Q HN 0.706 nan 8.270 nan 0.000 0.511 42 A N 2.024 124.888 122.820 0.073 0.000 2.548 42 A HA 0.202 4.517 4.320 -0.008 0.000 0.247 42 A C 0.397 177.989 177.584 0.013 0.000 1.067 42 A CA 0.391 52.453 52.037 0.042 0.000 0.757 42 A CB -0.002 19.023 19.000 0.041 0.000 0.996 42 A HN 0.225 nan 8.150 nan 0.000 0.504 43 T N 0.741 115.271 114.554 -0.040 0.000 2.886 43 T HA 0.676 5.022 4.350 -0.008 0.000 0.292 43 T C -0.953 173.663 174.700 -0.140 0.000 1.012 43 T CA -1.045 60.956 62.100 -0.165 0.000 0.982 43 T CB 1.409 70.161 68.868 -0.193 0.000 1.018 43 T HN 0.557 nan 8.240 nan 0.000 0.451 44 N N 1.563 120.153 118.700 -0.185 0.000 2.454 44 N HA 0.324 5.060 4.740 -0.008 0.000 0.291 44 N C -1.052 174.387 175.510 -0.117 0.000 1.079 44 N CA -0.746 52.240 53.050 -0.107 0.000 0.893 44 N CB 2.840 41.298 38.487 -0.049 0.000 1.512 44 N HN 0.655 nan 8.380 nan 0.000 0.497 45 R N 1.562 122.012 120.500 -0.083 0.000 2.491 45 R HA 0.198 4.534 4.340 -0.008 0.000 0.283 45 R C -0.262 176.020 176.300 -0.029 0.000 1.072 45 R CA 0.200 56.265 56.100 -0.058 0.000 1.048 45 R CB 0.157 30.435 30.300 -0.037 0.000 0.983 45 R HN 0.523 nan 8.270 nan 0.000 0.450 46 N N 0.567 119.257 118.700 -0.015 0.000 2.482 46 N HA 0.088 4.824 4.740 -0.008 0.000 0.279 46 N C 0.595 176.106 175.510 0.003 0.000 1.182 46 N CA -0.049 53.002 53.050 0.002 0.000 0.969 46 N CB 1.449 39.947 38.487 0.018 0.000 1.201 46 N HN 0.793 nan 8.380 nan 0.000 0.523 47 T N -2.283 112.275 114.554 0.007 0.000 2.833 47 T HA -0.196 4.150 4.350 -0.008 0.000 0.269 47 T C 1.107 175.808 174.700 0.003 0.000 1.054 47 T CA 1.371 63.474 62.100 0.005 0.000 1.135 47 T CB -0.295 68.578 68.868 0.008 0.000 0.869 47 T HN 0.664 nan 8.240 nan 0.000 0.466 48 D N 1.102 121.506 120.400 0.006 0.000 2.363 48 D HA 0.200 4.836 4.640 -0.008 0.000 0.226 48 D C 1.702 177.996 176.300 -0.010 0.000 1.020 48 D CA 0.745 54.744 54.000 -0.001 0.000 0.892 48 D CB -0.754 40.048 40.800 0.003 0.000 0.900 48 D HN 0.664 nan 8.370 nan 0.000 0.531 49 G N -0.009 108.788 108.800 -0.006 0.000 2.213 49 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.236 49 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.236 49 G C 0.492 175.392 174.900 0.001 0.000 0.991 49 G CA 0.405 45.501 45.100 -0.007 0.000 0.629 49 G HN 0.837 nan 8.290 nan 0.000 0.517 50 S N -0.195 115.508 115.700 0.004 0.000 2.617 50 S HA 0.694 5.159 4.470 -0.008 0.000 0.259 50 S C 0.068 174.687 174.600 0.032 0.000 1.301 50 S CA 0.903 59.121 58.200 0.029 0.000 0.984 50 S CB 1.782 65.001 63.200 0.033 0.000 0.954 50 S HN 0.786 nan 8.310 nan 0.000 0.572 51 T N 1.231 115.824 114.554 0.066 0.000 2.900 51 T HA 0.475 4.821 4.350 -0.008 0.000 0.295 51 T C -1.579 173.067 174.700 -0.090 0.000 1.044 51 T CA -0.718 61.331 62.100 -0.085 0.000 0.995 51 T CB 1.449 70.180 68.868 -0.229 0.000 1.072 51 T HN 0.621 nan 8.240 nan 0.000 0.473 52 D N 1.365 121.648 120.400 -0.196 0.000 2.177 52 D HA 0.435 5.070 4.640 -0.008 0.000 0.247 52 D C -0.966 175.176 176.300 -0.263 0.000 1.063 52 D CA 0.020 53.982 54.000 -0.062 0.000 0.867 52 D CB 1.028 41.839 40.800 0.019 0.000 1.168 52 D HN 0.419 nan 8.370 nan 0.000 0.445 53 Y N 0.253 120.610 120.300 0.096 0.000 2.391 53 Y HA 0.511 5.066 4.550 0.009 0.000 0.341 53 Y C 1.051 176.999 175.900 0.081 0.000 0.965 53 Y CA -0.421 57.727 58.100 0.080 0.000 1.067 53 Y CB 2.143 40.647 38.460 0.073 0.000 1.199 53 Y HN 0.646 nan 8.280 nan 0.000 0.450 54 G N 1.774 110.694 108.800 0.199 0.000 2.681 54 G HA2 -0.299 3.657 3.960 -0.008 0.000 0.220 54 G HA3 -0.299 3.657 3.960 -0.008 0.000 0.220 54 G C 0.497 175.460 174.900 0.104 0.000 1.353 54 G CA -0.097 45.091 45.100 0.146 0.000 0.872 54 G HN 0.792 nan 8.290 nan 0.000 0.557 55 I N -0.210 120.402 120.570 0.070 0.000 2.315 55 I HA -0.014 4.152 4.170 -0.008 0.000 0.251 55 I C 2.016 178.143 176.117 0.017 0.000 1.125 55 I CA 2.043 63.362 61.300 0.032 0.000 1.392 55 I CB -0.111 37.858 38.000 -0.051 0.000 1.065 55 I HN 0.396 nan 8.210 nan 0.000 0.424 56 L N 0.277 121.529 121.223 0.048 0.000 3.014 56 L HA 0.238 4.574 4.340 -0.008 0.000 0.263 56 L C 0.013 177.059 176.870 0.292 0.000 1.207 56 L CA -0.193 54.694 54.840 0.078 0.000 1.017 56 L CB 0.135 42.203 42.059 0.014 0.000 1.360 56 L HN 0.134 nan 8.230 nan 0.000 0.560 57 Q N 1.085 121.014 119.800 0.214 0.000 2.443 57 Q HA -0.180 4.155 4.340 -0.008 0.000 0.337 57 Q C -0.190 175.970 176.000 0.267 0.000 1.401 57 Q CA 0.969 56.902 55.803 0.216 0.000 0.943 57 Q CB -1.608 27.242 28.738 0.187 0.000 1.177 57 Q HN 0.504 nan 8.270 nan 0.000 0.394 58 I N 1.027 121.763 120.570 0.276 0.000 2.496 58 I HA 0.077 4.243 4.170 -0.008 0.000 0.285 58 I C 1.246 177.558 176.117 0.325 0.000 1.080 58 I CA 0.043 61.493 61.300 0.250 0.000 1.404 58 I CB 0.601 38.720 38.000 0.198 0.000 1.403 58 I HN 0.163 nan 8.210 nan 0.000 0.539 59 N N 3.566 122.475 118.700 0.348 0.000 2.498 59 N HA 0.063 4.798 4.740 -0.008 0.000 0.287 59 N C 0.859 176.585 175.510 0.359 0.000 1.097 59 N CA -0.184 53.075 53.050 0.349 0.000 0.973 59 N CB 1.452 40.120 38.487 0.301 0.000 1.153 59 N HN 0.694 nan 8.380 nan 0.000 0.472 60 S N 3.033 118.902 115.700 0.281 0.000 2.561 60 S HA -0.039 4.427 4.470 -0.008 0.000 0.225 60 S C 1.688 176.294 174.600 0.010 0.000 0.977 60 S CA 0.156 58.459 58.200 0.172 0.000 0.926 60 S CB 0.019 63.351 63.200 0.221 0.000 0.769 60 S HN 0.671 nan 8.310 nan 0.000 0.533 61 R N -0.358 120.122 120.500 -0.032 0.000 2.092 61 R HA -0.018 4.318 4.340 -0.008 0.000 0.231 61 R C 1.070 176.997 176.300 -0.622 0.000 1.119 61 R CA 1.708 57.628 56.100 -0.300 0.000 0.970 61 R CB -0.076 30.073 30.300 -0.251 0.000 0.864 61 R HN 0.620 nan 8.270 nan 0.000 0.440 62 W N -2.810 118.292 121.300 -0.330 0.000 2.942 62 W HA 0.220 4.874 4.660 -0.010 0.000 0.260 62 W C 1.117 177.215 176.519 -0.702 0.000 1.101 62 W CA -0.767 56.152 57.345 -0.709 0.000 1.436 62 W CB 0.003 28.711 29.460 -1.253 0.000 0.883 62 W HN 0.012 nan 8.180 nan 0.000 0.646 63 W N -0.258 121.150 121.300 0.180 0.000 2.792 63 W HA 0.241 4.892 4.660 -0.016 0.000 0.262 63 W C 0.815 177.363 176.519 0.048 0.000 1.212 63 W CA 0.207 57.618 57.345 0.110 0.000 1.433 63 W CB -0.171 29.344 29.460 0.091 0.000 1.004 63 W HN -0.321 nan 8.180 nan 0.000 0.608 64 c N -0.482 118.238 118.600 0.200 0.000 3.080 64 c HA 0.674 5.239 4.570 -0.008 0.000 0.307 64 c C -0.547 173.535 174.090 -0.013 0.000 1.311 64 c CA -1.351 55.018 56.329 0.066 0.000 1.533 64 c CB 0.911 43.426 42.510 0.009 0.000 1.970 64 c HN 0.184 nan 8.230 nan 0.000 0.467 65 N N 0.892 119.559 118.700 -0.054 0.000 2.422 65 N HA 0.455 5.191 4.740 -0.008 0.000 0.266 65 N C 0.150 175.596 175.510 -0.107 0.000 1.007 65 N CA -0.028 52.981 53.050 -0.067 0.000 0.941 65 N CB 0.982 39.438 38.487 -0.052 0.000 1.115 65 N HN 0.861 nan 8.380 nan 0.000 0.492 66 D N 2.168 122.521 120.400 -0.077 0.000 2.469 66 D HA 0.184 4.819 4.640 -0.008 0.000 0.213 66 D C 1.085 177.378 176.300 -0.012 0.000 1.135 66 D CA 0.216 54.181 54.000 -0.060 0.000 0.834 66 D CB -0.363 40.442 40.800 0.008 0.000 1.009 66 D HN 0.685 nan 8.370 nan 0.000 0.507 67 G N 2.089 110.876 108.800 -0.022 0.000 2.196 67 G HA2 -0.394 3.561 3.960 -0.008 0.000 0.268 67 G HA3 -0.394 3.561 3.960 -0.008 0.000 0.268 67 G C 0.902 175.797 174.900 -0.009 0.000 0.975 67 G CA 0.642 45.732 45.100 -0.018 0.000 0.648 67 G HN 0.667 nan 8.290 nan 0.000 0.538 68 R N -1.019 119.483 120.500 0.003 0.000 2.590 68 R HA 0.396 4.732 4.340 -0.008 0.000 0.410 68 R C -0.375 175.923 176.300 -0.002 0.000 1.010 68 R CA 0.265 56.369 56.100 0.006 0.000 1.155 68 R CB 0.097 30.412 30.300 0.024 0.000 1.455 68 R HN 0.163 nan 8.270 nan 0.000 0.567 69 T N 3.067 117.610 114.554 -0.020 0.000 2.963 69 T HA 0.349 4.694 4.350 -0.008 0.000 0.343 69 T C -2.656 171.995 174.700 -0.082 0.000 1.146 69 T CA -1.608 60.466 62.100 -0.043 0.000 1.016 69 T CB 1.663 70.507 68.868 -0.040 0.000 1.046 69 T HN 0.019 nan 8.240 nan 0.000 0.496 70 P HA 0.263 nan 4.420 nan 0.000 0.264 70 P C 1.127 178.351 177.300 -0.126 0.000 1.193 70 P CA 0.699 63.748 63.100 -0.085 0.000 0.763 70 P CB 0.339 32.000 31.700 -0.064 0.000 0.810 71 G N 1.955 110.675 108.800 -0.133 0.000 2.155 71 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.257 71 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.257 71 G C 0.411 175.147 174.900 -0.273 0.000 0.983 71 G CA 0.412 45.410 45.100 -0.171 0.000 0.676 71 G HN 0.809 nan 8.290 nan 0.000 0.528 72 S N -0.626 114.908 115.700 -0.277 0.000 2.669 72 S HA 0.856 5.322 4.470 -0.008 0.000 0.270 72 S C 0.553 174.947 174.600 -0.343 0.000 1.225 72 S CA -0.618 57.343 58.200 -0.399 0.000 0.991 72 S CB 1.933 64.952 63.200 -0.302 0.000 0.987 72 S HN 0.483 nan 8.310 nan 0.000 0.552 73 R N 0.477 120.734 120.500 -0.404 0.000 2.875 73 R HA 0.486 4.821 4.340 -0.008 0.000 0.251 73 R C -0.846 175.371 176.300 -0.138 0.000 1.123 73 R CA -0.822 55.141 56.100 -0.228 0.000 1.064 73 R CB 0.290 30.489 30.300 -0.169 0.000 1.205 73 R HN 0.786 nan 8.270 nan 0.000 0.503 74 N N 1.060 119.723 118.700 -0.061 0.000 2.733 74 N HA 0.169 4.905 4.740 -0.008 0.000 0.271 74 N C 0.212 175.750 175.510 0.047 0.000 1.720 74 N CA -0.022 53.026 53.050 -0.003 0.000 0.803 74 N CB 0.114 38.594 38.487 -0.011 0.000 1.208 74 N HN 0.527 nan 8.380 nan 0.000 0.498 75 L N -0.625 120.641 121.223 0.071 0.000 2.291 75 L HA -0.004 4.332 4.340 -0.008 0.000 0.214 75 L C 1.350 178.359 176.870 0.232 0.000 1.120 75 L CA 0.753 55.674 54.840 0.134 0.000 0.799 75 L CB -0.074 42.024 42.059 0.065 0.000 0.925 75 L HN 0.448 nan 8.230 nan 0.000 0.446 76 c N -0.075 118.687 118.600 0.271 0.000 2.626 76 c HA 0.110 4.675 4.570 -0.008 0.000 0.266 76 c C 0.948 175.098 174.090 0.100 0.000 1.317 76 c CA -0.455 55.990 56.329 0.192 0.000 1.716 76 c CB -1.828 40.797 42.510 0.193 0.000 1.819 76 c HN 0.650 nan 8.230 nan 0.000 0.578 77 N N 1.042 119.791 118.700 0.082 0.000 2.714 77 N HA -0.179 4.556 4.740 -0.008 0.000 0.253 77 N C -0.742 174.782 175.510 0.024 0.000 1.024 77 N CA 0.816 53.891 53.050 0.042 0.000 0.726 77 N CB -1.271 37.237 38.487 0.036 0.000 0.908 77 N HN 0.740 nan 8.380 nan 0.000 0.542 78 I N -4.450 116.131 120.570 0.019 0.000 2.802 78 I HA 0.642 4.808 4.170 -0.008 0.000 0.298 78 I C -2.657 173.440 176.117 -0.033 0.000 1.176 78 I CA -2.617 58.679 61.300 -0.005 0.000 1.025 78 I CB 2.481 40.479 38.000 -0.004 0.000 1.243 78 I HN -0.292 nan 8.210 nan 0.000 0.424 79 P HA 0.105 nan 4.420 nan 0.000 0.271 79 P C 0.505 177.713 177.300 -0.152 0.000 1.216 79 P CA -0.151 62.895 63.100 -0.091 0.000 0.776 79 P CB 1.059 32.717 31.700 -0.070 0.000 0.881 80 c N 1.771 120.199 118.600 -0.287 0.000 2.411 80 c HA -0.135 4.431 4.570 -0.008 0.000 0.279 80 c C 2.965 176.790 174.090 -0.442 0.000 1.288 80 c CA 1.776 57.769 56.329 -0.560 0.000 1.764 80 c CB -1.848 39.869 42.510 -1.321 0.000 1.974 80 c HN 0.719 nan 8.230 nan 0.000 0.498 81 S N 1.960 117.501 115.700 -0.265 0.000 2.400 81 S HA -0.137 4.328 4.470 -0.008 0.000 0.232 81 S C 1.915 176.493 174.600 -0.036 0.000 1.025 81 S CA 1.392 59.539 58.200 -0.088 0.000 0.993 81 S CB -0.526 62.648 63.200 -0.043 0.000 0.808 81 S HN 0.650 nan 8.310 nan 0.000 0.478 82 A N 1.531 124.318 122.820 -0.053 0.000 2.125 82 A HA 0.233 4.548 4.320 -0.008 0.000 0.219 82 A C 2.061 179.640 177.584 -0.008 0.000 1.156 82 A CA 0.981 53.003 52.037 -0.024 0.000 0.671 82 A CB -0.701 18.280 19.000 -0.030 0.000 0.794 82 A HN 0.608 nan 8.150 nan 0.000 0.459 83 L N -0.801 120.420 121.223 -0.004 0.000 2.591 83 L HA 0.139 4.475 4.340 -0.008 0.000 0.228 83 L C 1.196 178.117 176.870 0.084 0.000 1.133 83 L CA 0.071 54.934 54.840 0.039 0.000 0.880 83 L CB -0.126 41.974 42.059 0.069 0.000 1.033 83 L HN 0.351 nan 8.230 nan 0.000 0.450 84 L N -1.626 119.648 121.223 0.084 0.000 2.640 84 L HA 0.158 4.493 4.340 -0.008 0.000 0.230 84 L C 1.322 178.243 176.870 0.086 0.000 1.123 84 L CA -0.104 54.800 54.840 0.107 0.000 0.900 84 L CB 0.308 42.442 42.059 0.125 0.000 1.146 84 L HN 0.087 nan 8.230 nan 0.000 0.484 85 S N 0.120 115.859 115.700 0.065 0.000 2.573 85 S HA -0.015 4.450 4.470 -0.008 0.000 0.277 85 S C 1.555 176.213 174.600 0.096 0.000 1.346 85 S CA 0.210 58.447 58.200 0.062 0.000 1.034 85 S CB 1.073 64.296 63.200 0.039 0.000 0.879 85 S HN 0.400 nan 8.310 nan 0.000 0.528 86 S N 1.800 117.555 115.700 0.090 0.000 2.447 86 S HA -0.039 4.427 4.470 -0.008 0.000 0.233 86 S C 0.468 175.178 174.600 0.183 0.000 1.006 86 S CA 0.424 58.697 58.200 0.121 0.000 0.957 86 S CB -0.276 62.945 63.200 0.034 0.000 0.773 86 S HN 0.785 nan 8.310 nan 0.000 0.507 87 D N 1.914 122.386 120.400 0.120 0.000 2.280 87 D HA 0.199 4.835 4.640 -0.008 0.000 0.243 87 D C 1.001 177.334 176.300 0.055 0.000 1.129 87 D CA -0.578 53.491 54.000 0.115 0.000 0.848 87 D CB 0.989 41.830 40.800 0.069 0.000 1.107 87 D HN 0.457 nan 8.370 nan 0.000 0.471 88 I N 0.965 121.548 120.570 0.022 0.000 3.684 88 I HA -0.004 4.161 4.170 -0.008 0.000 0.304 88 I C 1.265 177.186 176.117 -0.327 0.000 1.278 88 I CA -0.204 61.011 61.300 -0.141 0.000 1.272 88 I CB -0.111 37.750 38.000 -0.232 0.000 1.029 88 I HN 0.086 nan 8.210 nan 0.000 0.458 89 T N 1.999 116.338 114.554 -0.358 0.000 2.624 89 T HA -0.262 4.083 4.350 -0.008 0.000 0.268 89 T C 2.145 176.665 174.700 -0.299 0.000 1.041 89 T CA 2.286 64.099 62.100 -0.478 0.000 1.159 89 T CB -0.338 68.419 68.868 -0.186 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.434 90 A N 1.034 123.754 122.820 -0.168 0.000 1.902 90 A HA -0.086 4.230 4.320 -0.008 0.000 0.217 90 A C 2.648 180.160 177.584 -0.120 0.000 1.181 90 A CA 1.994 53.964 52.037 -0.112 0.000 0.623 90 A CB -0.900 18.064 19.000 -0.060 0.000 0.818 90 A HN 0.436 nan 8.150 nan 0.000 0.443 91 S N -0.546 115.077 115.700 -0.128 0.000 2.368 91 S HA -0.127 4.338 4.470 -0.008 0.000 0.225 91 S C 1.914 176.402 174.600 -0.186 0.000 1.030 91 S CA 1.458 59.590 58.200 -0.112 0.000 0.999 91 S CB -0.405 62.740 63.200 -0.092 0.000 0.844 91 S HN 0.353 nan 8.310 nan 0.000 0.459 92 V N 2.810 122.545 119.914 -0.299 0.000 2.307 92 V HA -0.159 3.957 4.120 -0.008 0.000 0.245 92 V C 2.156 178.039 176.094 -0.352 0.000 1.045 92 V CA 1.526 63.589 62.300 -0.395 0.000 1.024 92 V CB -0.815 30.709 31.823 -0.498 0.000 0.651 92 V HN 0.408 nan 8.190 nan 0.000 0.449 93 N N -0.411 118.125 118.700 -0.274 0.000 2.094 93 N HA -0.214 4.521 4.740 -0.008 0.000 0.191 93 N C 1.866 177.279 175.510 -0.162 0.000 1.023 93 N CA 1.923 54.852 53.050 -0.201 0.000 0.857 93 N CB -0.890 37.519 38.487 -0.130 0.000 1.013 93 N HN 0.560 nan 8.380 nan 0.000 0.426 94 c N 0.761 119.283 118.600 -0.130 0.000 2.466 94 c HA 0.188 4.753 4.570 -0.008 0.000 0.278 94 c C 2.769 176.752 174.090 -0.177 0.000 1.288 94 c CA 0.834 57.101 56.329 -0.103 0.000 1.722 94 c CB -1.240 41.247 42.510 -0.039 0.000 2.017 94 c HN 0.476 nan 8.230 nan 0.000 0.488 95 A N 0.377 123.122 122.820 -0.126 0.000 1.940 95 A HA -0.213 4.102 4.320 -0.008 0.000 0.219 95 A C 2.182 179.744 177.584 -0.037 0.000 1.176 95 A CA 1.901 53.953 52.037 0.025 0.000 0.631 95 A CB -0.587 18.398 19.000 -0.024 0.000 0.814 95 A HN 0.766 nan 8.150 nan 0.000 0.446 96 K N -0.236 120.006 120.400 -0.264 0.000 2.097 96 K HA -0.150 4.165 4.320 -0.008 0.000 0.206 96 K C 2.066 178.664 176.600 -0.004 0.000 1.049 96 K CA 1.676 57.780 56.287 -0.305 0.000 0.933 96 K CB -0.160 31.972 32.500 -0.613 0.000 0.717 96 K HN 0.465 nan 8.250 nan 0.000 0.442 97 K N 0.669 121.019 120.400 -0.084 0.000 2.025 97 K HA -0.081 4.235 4.320 -0.008 0.000 0.207 97 K C 2.127 178.590 176.600 -0.227 0.000 1.049 97 K CA 1.232 57.482 56.287 -0.061 0.000 0.933 97 K CB -0.148 32.345 32.500 -0.012 0.000 0.714 97 K HN 0.085 nan 8.250 nan 0.000 0.438 98 I N 0.523 120.751 120.570 -0.569 0.000 2.179 98 I HA -0.254 3.912 4.170 -0.008 0.000 0.242 98 I C 2.312 178.239 176.117 -0.317 0.000 1.088 98 I CA 0.966 61.754 61.300 -0.854 0.000 1.357 98 I CB -0.254 37.059 38.000 -1.144 0.000 1.051 98 I HN -0.021 nan 8.210 nan 0.000 0.409 99 V N -0.180 119.735 119.914 0.001 0.000 3.141 99 V HA -0.152 3.963 4.120 -0.008 0.000 0.265 99 V C 1.995 178.175 176.094 0.143 0.000 1.126 99 V CA 1.829 64.224 62.300 0.158 0.000 1.141 99 V CB -0.101 31.994 31.823 0.453 0.000 0.743 99 V HN 0.366 nan 8.190 nan 0.000 0.492 100 S N -0.640 115.138 115.700 0.129 0.000 2.575 100 S HA 0.002 4.468 4.470 -0.008 0.000 0.215 100 S C 1.318 175.962 174.600 0.073 0.000 0.966 100 S CA 0.545 58.816 58.200 0.119 0.000 0.911 100 S CB 0.005 63.295 63.200 0.150 0.000 0.780 100 S HN 0.693 nan 8.310 nan 0.000 0.514 101 D N 0.859 121.289 120.400 0.050 0.000 2.347 101 D HA 0.137 4.773 4.640 -0.008 0.000 0.215 101 D C 1.476 177.788 176.300 0.020 0.000 0.976 101 D CA 1.119 55.157 54.000 0.063 0.000 0.884 101 D CB 0.042 40.920 40.800 0.130 0.000 0.915 101 D HN 0.458 nan 8.370 nan 0.000 0.526 102 G N -0.459 108.352 108.800 0.018 0.000 3.345 102 G HA2 -0.196 3.760 3.960 -0.008 0.000 0.199 102 G HA3 -0.196 3.760 3.960 -0.008 0.000 0.199 102 G C 0.835 175.748 174.900 0.021 0.000 1.057 102 G CA -0.205 44.902 45.100 0.013 0.000 0.865 102 G HN 0.154 nan 8.290 nan 0.000 0.449 103 N N 1.887 120.592 118.700 0.009 0.000 2.235 103 N HA 0.393 5.129 4.740 -0.008 0.000 0.209 103 N C 1.499 177.029 175.510 0.032 0.000 1.122 103 N CA 1.333 54.397 53.050 0.024 0.000 0.845 103 N CB 0.853 39.344 38.487 0.007 0.000 1.004 103 N HN 1.168 nan 8.380 nan 0.000 0.499 104 G N 1.887 110.708 108.800 0.035 0.000 2.582 104 G HA2 -0.361 3.594 3.960 -0.008 0.000 0.288 104 G HA3 -0.361 3.594 3.960 -0.008 0.000 0.288 104 G C 0.855 175.612 174.900 -0.239 0.000 1.247 104 G CA 0.414 45.528 45.100 0.023 0.000 0.972 104 G HN 0.272 nan 8.290 nan 0.000 0.557 105 M N 1.598 120.757 119.600 -0.735 0.000 2.659 105 M HA 0.031 4.506 4.480 -0.008 0.000 0.243 105 M C 2.038 178.153 176.300 -0.309 0.000 1.111 105 M CA 0.546 55.271 55.300 -0.958 0.000 1.070 105 M CB -0.362 30.706 32.600 -2.553 0.000 1.525 105 M HN 0.479 nan 8.290 nan 0.000 0.517 106 N N 1.147 119.838 118.700 -0.016 0.000 2.443 106 N HA -0.103 4.632 4.740 -0.008 0.000 0.184 106 N C 1.634 177.204 175.510 0.100 0.000 1.037 106 N CA 1.163 54.360 53.050 0.244 0.000 0.896 106 N CB -0.070 38.545 38.487 0.214 0.000 0.959 106 N HN 0.365 nan 8.380 nan 0.000 0.442 107 A N 0.503 123.277 122.820 -0.077 0.000 2.024 107 A HA -0.121 4.194 4.320 -0.008 0.000 0.220 107 A C 0.717 178.099 177.584 -0.336 0.000 1.164 107 A CA 0.625 52.488 52.037 -0.290 0.000 0.643 107 A CB -0.259 18.376 19.000 -0.608 0.000 0.806 107 A HN 0.306 nan 8.150 nan 0.000 0.451 108 W N 0.300 121.590 121.300 -0.016 0.000 2.311 108 W HA 0.379 5.032 4.660 -0.011 0.000 0.317 108 W C 0.683 177.278 176.519 0.126 0.000 1.065 108 W CA -0.888 56.483 57.345 0.044 0.000 1.364 108 W CB 0.866 30.330 29.460 0.008 0.000 1.233 108 W HN -0.012 nan 8.180 nan 0.000 0.409 109 V N 3.767 123.820 119.914 0.232 0.000 2.324 109 V HA -0.358 3.758 4.120 -0.008 0.000 0.250 109 V C 2.319 178.512 176.094 0.165 0.000 1.060 109 V CA 2.767 65.167 62.300 0.167 0.000 1.042 109 V CB -0.999 30.883 31.823 0.099 0.000 0.650 109 V HN 0.691 nan 8.190 nan 0.000 0.450 110 A N -1.233 121.702 122.820 0.190 0.000 1.933 110 A HA -0.270 4.046 4.320 -0.008 0.000 0.218 110 A C 1.929 179.600 177.584 0.144 0.000 1.175 110 A CA 1.804 53.920 52.037 0.132 0.000 0.628 110 A CB -0.838 18.257 19.000 0.159 0.000 0.814 110 A HN 0.757 nan 8.150 nan 0.000 0.444 111 W N 0.660 122.002 121.300 0.070 0.000 2.354 111 W HA -0.198 4.459 4.660 -0.006 0.000 0.315 111 W C 2.414 178.941 176.519 0.014 0.000 1.206 111 W CA 2.126 59.477 57.345 0.010 0.000 1.290 111 W CB -0.226 29.202 29.460 -0.053 0.000 1.152 111 W HN 0.294 nan 8.180 nan 0.000 0.489 112 R N 0.248 120.838 120.500 0.150 0.000 2.091 112 R HA -0.201 4.135 4.340 -0.008 0.000 0.238 112 R C 1.808 177.977 176.300 -0.218 0.000 1.136 112 R CA 2.032 58.070 56.100 -0.103 0.000 0.959 112 R CB -0.641 29.741 30.300 0.137 0.000 0.856 112 R HN 0.168 nan 8.270 nan 0.000 0.437 113 N N -0.070 118.558 118.700 -0.121 0.000 2.416 113 N HA -0.040 4.696 4.740 -0.008 0.000 0.177 113 N C 0.975 176.362 175.510 -0.205 0.000 1.036 113 N CA 0.942 53.910 53.050 -0.137 0.000 0.901 113 N CB 0.246 38.680 38.487 -0.087 0.000 0.976 113 N HN 0.324 nan 8.380 nan 0.000 0.444 114 R N -1.821 118.526 120.500 -0.254 0.000 2.513 114 R HA 0.322 4.658 4.340 -0.008 0.000 0.245 114 R C 0.986 177.169 176.300 -0.196 0.000 0.908 114 R CA 0.042 55.952 56.100 -0.316 0.000 1.023 114 R CB 0.510 30.439 30.300 -0.619 0.000 1.338 114 R HN 0.114 nan 8.270 nan 0.000 0.575 115 c N 0.561 118.979 118.600 -0.303 0.000 2.553 115 c HA 0.193 4.759 4.570 -0.008 0.000 0.447 115 c C 0.975 174.745 174.090 -0.533 0.000 1.351 115 c CA -0.466 55.681 56.329 -0.305 0.000 2.354 115 c CB 0.140 42.451 42.510 -0.332 0.000 2.905 115 c HN 0.253 nan 8.230 nan 0.000 0.554 116 K N 1.299 121.061 120.400 -1.062 0.000 2.491 116 K HA 0.288 4.603 4.320 -0.008 0.000 0.279 116 K C 1.181 177.555 176.600 -0.377 0.000 1.026 116 K CA 1.285 56.978 56.287 -0.990 0.000 1.070 116 K CB -0.214 31.574 32.500 -1.187 0.000 0.887 116 K HN 0.655 nan 8.250 nan 0.000 0.481 117 G N 2.482 111.174 108.800 -0.179 0.000 2.205 117 G HA2 -0.327 3.629 3.960 -0.008 0.000 0.261 117 G HA3 -0.327 3.629 3.960 -0.008 0.000 0.261 117 G C 0.269 175.147 174.900 -0.036 0.000 0.980 117 G CA 0.715 45.772 45.100 -0.072 0.000 0.632 117 G HN 0.862 nan 8.290 nan 0.000 0.533 118 T N -1.886 112.648 114.554 -0.034 0.000 2.824 118 T HA 0.496 4.842 4.350 -0.008 0.000 0.277 118 T C 0.176 174.918 174.700 0.069 0.000 0.975 118 T CA 0.370 62.484 62.100 0.023 0.000 0.966 118 T CB 1.640 70.543 68.868 0.058 0.000 1.054 118 T HN 0.121 nan 8.240 nan 0.000 0.533 119 D N 0.998 121.440 120.400 0.070 0.000 2.541 119 D HA 0.089 4.725 4.640 -0.008 0.000 0.231 119 D C 1.547 177.923 176.300 0.126 0.000 1.163 119 D CA -0.278 53.763 54.000 0.068 0.000 1.077 119 D CB -0.555 40.256 40.800 0.019 0.000 1.110 119 D HN 0.513 nan 8.370 nan 0.000 0.499 120 V N 0.965 121.001 119.914 0.203 0.000 2.809 120 V HA -0.143 3.973 4.120 -0.008 0.000 0.256 120 V C 2.040 178.330 176.094 0.325 0.000 1.080 120 V CA 0.896 63.419 62.300 0.373 0.000 1.102 120 V CB -0.418 31.603 31.823 0.329 0.000 0.705 120 V HN 0.389 nan 8.190 nan 0.000 0.475 121 Q N 1.251 121.156 119.800 0.176 0.000 2.234 121 Q HA -0.176 4.160 4.340 -0.008 0.000 0.206 121 Q C 2.226 178.272 176.000 0.076 0.000 0.980 121 Q CA 2.014 57.894 55.803 0.127 0.000 0.869 121 Q CB -0.376 28.410 28.738 0.080 0.000 0.912 121 Q HN 0.754 nan 8.270 nan 0.000 0.436 122 A N -0.315 122.497 122.820 -0.013 0.000 1.986 122 A HA -0.194 4.122 4.320 -0.008 0.000 0.220 122 A C 1.618 179.077 177.584 -0.208 0.000 1.171 122 A CA 1.333 53.267 52.037 -0.171 0.000 0.640 122 A CB -1.217 17.587 19.000 -0.326 0.000 0.811 122 A HN 0.578 nan 8.150 nan 0.000 0.451 123 W N 0.035 121.372 121.300 0.062 0.000 2.525 123 W HA 0.068 4.725 4.660 -0.005 0.000 0.259 123 W C 1.622 178.171 176.519 0.051 0.000 1.253 123 W CA 0.814 58.200 57.345 0.069 0.000 1.262 123 W CB -0.170 29.341 29.460 0.086 0.000 1.122 123 W HN 0.515 nan 8.180 nan 0.000 0.607 124 I N -0.317 120.376 120.570 0.204 0.000 3.974 124 I HA 0.290 4.455 4.170 -0.008 0.000 0.334 124 I C 1.120 177.277 176.117 0.066 0.000 1.437 124 I CA -0.666 60.710 61.300 0.127 0.000 1.113 124 I CB -0.570 37.501 38.000 0.120 0.000 1.063 124 I HN -0.221 nan 8.210 nan 0.000 0.400 125 R N 1.741 122.262 120.500 0.035 0.000 2.585 125 R HA 0.259 4.595 4.340 -0.008 0.000 0.275 125 R C 0.959 177.265 176.300 0.010 0.000 1.018 125 R CA 0.884 56.987 56.100 0.005 0.000 1.072 125 R CB 0.097 30.377 30.300 -0.034 0.000 0.953 125 R HN 0.439 nan 8.270 nan 0.000 0.419 126 G N 2.015 110.820 108.800 0.008 0.000 2.284 126 G HA2 -0.352 3.604 3.960 -0.008 0.000 0.261 126 G HA3 -0.352 3.604 3.960 -0.008 0.000 0.261 126 G C 0.147 175.055 174.900 0.012 0.000 0.997 126 G CA 0.273 45.377 45.100 0.007 0.000 0.621 126 G HN 0.777 nan 8.290 nan 0.000 0.534 127 c N 1.143 119.754 118.600 0.019 0.000 2.632 127 c HA 0.570 5.135 4.570 -0.008 0.000 0.415 127 c C 1.143 175.241 174.090 0.014 0.000 1.332 127 c CA -0.544 55.796 56.329 0.018 0.000 1.874 127 c CB 0.552 43.077 42.510 0.025 0.000 2.596 127 c HN 0.557 nan 8.230 nan 0.000 0.590 128 R N 3.249 123.754 120.500 0.009 0.000 2.325 128 R HA 0.575 4.911 4.340 -0.008 0.000 0.323 128 R C -0.704 175.599 176.300 0.006 0.000 1.177 128 R CA 0.450 56.554 56.100 0.007 0.000 1.018 128 R CB -0.537 29.765 30.300 0.003 0.000 1.070 128 R HN 0.750 nan 8.270 nan 0.000 0.495 129 L N 0.000 121.228 121.223 0.009 0.000 2.949 129 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 129 L CA 0.000 54.845 54.840 0.008 0.000 0.813 129 L CB 0.000 42.069 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502