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 2war_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFQSNFNT 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 0.000 176.645 176.600 0.076 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 2 V N 5.336 125.274 119.914 0.040 0.000 2.364 2 V HA 0.411 4.526 4.120 -0.009 0.000 0.272 2 V C -0.129 176.019 176.094 0.089 0.000 1.036 2 V CA -0.497 61.883 62.300 0.133 0.000 0.880 2 V CB 0.240 32.133 31.823 0.118 0.000 0.991 2 V HN 0.528 nan 8.190 nan 0.000 0.460 3 F N 2.630 122.624 119.950 0.074 0.000 2.382 3 F HA 0.579 5.110 4.527 0.006 0.000 0.331 3 F C 1.301 177.082 175.800 -0.031 0.000 1.121 3 F CA 0.405 58.394 58.000 -0.018 0.000 1.183 3 F CB 0.875 39.804 39.000 -0.119 0.000 1.207 3 F HN 0.565 nan 8.300 nan 0.000 0.555 4 G N 1.785 110.641 108.800 0.094 0.000 2.572 4 G HA2 0.187 4.142 3.960 -0.009 0.000 0.261 4 G HA3 0.187 4.142 3.960 -0.009 0.000 0.261 4 G C 0.807 175.609 174.900 -0.163 0.000 1.197 4 G CA -0.539 44.581 45.100 0.034 0.000 0.870 4 G HN 0.777 nan 8.290 nan 0.000 0.548 5 R N -0.081 120.330 120.500 -0.148 0.000 2.082 5 R HA -0.133 4.202 4.340 -0.009 0.000 0.234 5 R C 2.398 178.605 176.300 -0.156 0.000 1.136 5 R CA 2.213 58.157 56.100 -0.258 0.000 0.935 5 R CB -0.661 29.716 30.300 0.127 0.000 0.842 5 R HN 0.543 nan 8.270 nan 0.000 0.430 6 c N 0.518 119.094 118.600 -0.039 0.000 2.450 6 c HA -0.004 4.560 4.570 -0.009 0.000 0.279 6 c C 2.485 176.567 174.090 -0.014 0.000 1.335 6 c CA 0.523 56.843 56.329 -0.015 0.000 1.749 6 c CB -0.748 41.768 42.510 0.009 0.000 1.963 6 c HN 0.650 nan 8.230 nan 0.000 0.501 7 E N 0.661 120.866 120.200 0.008 0.000 2.058 7 E HA -0.264 4.080 4.350 -0.009 0.000 0.194 7 E C 2.030 178.705 176.600 0.125 0.000 0.997 7 E CA 1.290 57.742 56.400 0.087 0.000 0.801 7 E CB -0.175 29.602 29.700 0.128 0.000 0.746 7 E HN 0.494 nan 8.360 nan 0.000 0.450 8 L N 0.731 121.955 121.223 0.002 0.000 2.027 8 L HA -0.058 4.276 4.340 -0.009 0.000 0.206 8 L C 2.287 179.031 176.870 -0.211 0.000 1.074 8 L CA 2.119 56.792 54.840 -0.278 0.000 0.745 8 L CB -0.797 40.916 42.059 -0.577 0.000 0.898 8 L HN 0.182 nan 8.230 nan 0.000 0.433 9 A N -0.385 122.349 122.820 -0.143 0.000 1.892 9 A HA -0.214 4.101 4.320 -0.009 0.000 0.218 9 A C 2.453 180.008 177.584 -0.048 0.000 1.188 9 A CA 2.186 54.182 52.037 -0.068 0.000 0.631 9 A CB -1.257 17.735 19.000 -0.013 0.000 0.822 9 A HN 0.580 nan 8.150 nan 0.000 0.447 10 A N -0.387 122.415 122.820 -0.029 0.000 1.902 10 A HA 0.180 4.495 4.320 -0.009 0.000 0.217 10 A C 2.517 180.086 177.584 -0.025 0.000 1.181 10 A CA 2.116 54.142 52.037 -0.017 0.000 0.623 10 A CB -1.009 17.991 19.000 0.001 0.000 0.818 10 A HN 1.086 nan 8.150 nan 0.000 0.443 11 A N -0.509 122.306 122.820 -0.008 0.000 1.877 11 A HA -0.116 4.199 4.320 -0.009 0.000 0.216 11 A C 2.268 179.865 177.584 0.022 0.000 1.186 11 A CA 1.818 53.873 52.037 0.031 0.000 0.620 11 A CB -0.551 18.485 19.000 0.058 0.000 0.822 11 A HN 0.522 nan 8.150 nan 0.000 0.443 12 M N -0.951 118.591 119.600 -0.097 0.000 2.117 12 M HA -0.162 4.312 4.480 -0.009 0.000 0.262 12 M C 2.277 178.498 176.300 -0.132 0.000 1.065 12 M CA 2.065 57.266 55.300 -0.164 0.000 1.114 12 M CB -0.289 32.174 32.600 -0.228 0.000 1.361 12 M HN 0.478 nan 8.290 nan 0.000 0.408 13 K N 0.515 120.863 120.400 -0.086 0.000 2.025 13 K HA -0.192 4.122 4.320 -0.009 0.000 0.207 13 K C 2.118 178.672 176.600 -0.077 0.000 1.049 13 K CA 1.453 57.701 56.287 -0.065 0.000 0.933 13 K CB -0.111 32.370 32.500 -0.033 0.000 0.714 13 K HN 0.130 nan 8.250 nan 0.000 0.438 14 R N -0.303 120.137 120.500 -0.100 0.000 2.105 14 R HA -0.167 4.167 4.340 -0.009 0.000 0.239 14 R C 1.268 177.433 176.300 -0.224 0.000 1.135 14 R CA 2.012 58.011 56.100 -0.169 0.000 0.967 14 R CB -0.233 29.925 30.300 -0.237 0.000 0.861 14 R HN 0.417 nan 8.270 nan 0.000 0.442 15 H N -1.665 117.330 119.070 -0.125 0.000 2.543 15 H HA 0.195 4.744 4.556 -0.011 0.000 0.269 15 H C 0.754 175.964 175.328 -0.196 0.000 1.005 15 H CA 0.583 56.536 56.048 -0.158 0.000 1.146 15 H CB 0.811 30.455 29.762 -0.197 0.000 1.353 15 H HN 0.587 nan 8.280 nan 0.000 0.595 16 G N 0.382 109.133 108.800 -0.081 0.000 2.132 16 G HA2 -0.265 3.689 3.960 -0.009 0.000 0.234 16 G HA3 -0.265 3.689 3.960 -0.009 0.000 0.234 16 G C 0.875 175.695 174.900 -0.132 0.000 0.989 16 G CA 0.306 45.362 45.100 -0.074 0.000 0.676 16 G HN 0.419 nan 8.290 nan 0.000 0.522 17 L N -0.044 121.013 121.223 -0.277 0.000 2.341 17 L HA 0.154 4.488 4.340 -0.009 0.000 0.214 17 L C 1.321 178.104 176.870 -0.144 0.000 1.115 17 L CA 0.390 54.932 54.840 -0.496 0.000 0.820 17 L CB -0.033 41.409 42.059 -1.029 0.000 0.944 17 L HN 0.266 nan 8.230 nan 0.000 0.452 18 D N 1.147 121.542 120.400 -0.009 0.000 2.412 18 D HA -0.043 4.591 4.640 -0.009 0.000 0.257 18 D C 0.413 176.814 176.300 0.168 0.000 1.217 18 D CA 0.465 54.537 54.000 0.120 0.000 0.897 18 D CB 0.021 40.865 40.800 0.073 0.000 1.132 18 D HN 0.145 nan 8.370 nan 0.000 0.493 19 N N 1.712 120.559 118.700 0.245 0.000 2.741 19 N HA -0.317 4.417 4.740 -0.009 0.000 0.251 19 N C -0.819 174.822 175.510 0.219 0.000 1.112 19 N CA 0.306 53.477 53.050 0.202 0.000 0.750 19 N CB -1.588 36.960 38.487 0.102 0.000 1.119 19 N HN 0.479 nan 8.380 nan 0.000 0.561 20 Y N 1.981 122.403 120.300 0.204 0.000 2.569 20 Y HA 0.059 4.604 4.550 -0.008 0.000 0.332 20 Y C 0.899 176.977 175.900 0.296 0.000 1.120 20 Y CA 0.057 58.259 58.100 0.170 0.000 1.416 20 Y CB 0.402 38.890 38.460 0.047 0.000 1.210 20 Y HN 0.040 nan 8.280 nan 0.000 0.528 21 R N 3.928 124.306 120.500 -0.203 0.000 3.610 21 R HA -0.224 4.110 4.340 -0.009 0.000 0.274 21 R C 1.016 177.328 176.300 0.021 0.000 1.123 21 R CA 0.983 57.063 56.100 -0.033 0.000 0.747 21 R CB -2.363 28.024 30.300 0.146 0.000 1.149 21 R HN 1.402 nan 8.270 nan 0.000 0.471 22 G N -1.515 107.275 108.800 -0.016 0.000 2.162 22 G HA2 -0.378 3.576 3.960 -0.009 0.000 0.260 22 G HA3 -0.378 3.576 3.960 -0.009 0.000 0.260 22 G C -0.214 174.557 174.900 -0.216 0.000 0.976 22 G CA 0.516 45.540 45.100 -0.126 0.000 0.655 22 G HN 0.410 nan 8.290 nan 0.000 0.533 23 Y N 2.507 122.867 120.300 0.099 0.000 2.518 23 Y HA 0.498 5.043 4.550 -0.009 0.000 0.344 23 Y C 1.341 177.349 175.900 0.179 0.000 0.982 23 Y CA -0.280 57.847 58.100 0.046 0.000 1.234 23 Y CB 0.759 39.115 38.460 -0.173 0.000 1.114 23 Y HN 0.397 nan 8.280 nan 0.000 0.515 24 S N 2.205 118.032 115.700 0.212 0.000 2.569 24 S HA -0.079 4.385 4.470 -0.009 0.000 0.274 24 S C 1.232 176.009 174.600 0.295 0.000 1.353 24 S CA -0.710 57.619 58.200 0.215 0.000 1.023 24 S CB 0.691 63.978 63.200 0.144 0.000 0.876 24 S HN 0.750 nan 8.310 nan 0.000 0.540 25 L N 2.946 124.338 121.223 0.281 0.000 2.129 25 L HA 0.061 4.395 4.340 -0.009 0.000 0.212 25 L C 2.392 179.422 176.870 0.267 0.000 1.087 25 L CA 2.373 57.401 54.840 0.314 0.000 0.757 25 L CB -1.529 40.634 42.059 0.173 0.000 0.896 25 L HN 1.012 nan 8.230 nan 0.000 0.434 26 G N -0.951 107.980 108.800 0.217 0.000 2.432 26 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.219 26 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.219 26 G C 1.480 176.465 174.900 0.143 0.000 1.135 26 G CA 0.742 45.982 45.100 0.233 0.000 0.767 26 G HN 0.483 nan 8.290 nan 0.000 0.550 27 N N 0.314 119.071 118.700 0.095 0.000 2.104 27 N HA -0.135 4.599 4.740 -0.009 0.000 0.190 27 N C 1.983 177.314 175.510 -0.299 0.000 1.024 27 N CA 1.356 54.393 53.050 -0.021 0.000 0.853 27 N CB -0.303 38.131 38.487 -0.088 0.000 1.008 27 N HN 0.602 nan 8.380 nan 0.000 0.424 28 W N 1.139 122.346 121.300 -0.155 0.000 2.409 28 W HA -0.023 4.631 4.660 -0.009 0.000 0.299 28 W C 2.387 178.734 176.519 -0.287 0.000 1.203 28 W CA 0.040 57.195 57.345 -0.316 0.000 1.298 28 W CB -0.704 28.589 29.460 -0.278 0.000 1.127 28 W HN -0.195 nan 8.180 nan 0.000 0.528 29 V N -0.355 119.572 119.914 0.021 0.000 2.358 29 V HA -0.340 3.774 4.120 -0.009 0.000 0.246 29 V C 2.203 178.083 176.094 -0.356 0.000 1.047 29 V CA 1.726 63.999 62.300 -0.045 0.000 1.035 29 V CB -1.278 30.592 31.823 0.079 0.000 0.658 29 V HN 0.426 nan 8.190 nan 0.000 0.452 30 c N 0.432 118.604 118.600 -0.712 0.000 2.413 30 c HA -0.151 4.414 4.570 -0.009 0.000 0.276 30 c C 3.117 176.807 174.090 -0.666 0.000 1.236 30 c CA 1.017 56.568 56.329 -1.297 0.000 1.735 30 c CB -1.234 40.738 42.510 -0.896 0.000 2.031 30 c HN 0.591 nan 8.230 nan 0.000 0.474 31 A N 0.442 123.074 122.820 -0.313 0.000 1.883 31 A HA 0.025 4.340 4.320 -0.009 0.000 0.217 31 A C 2.501 179.960 177.584 -0.208 0.000 1.186 31 A CA 2.565 54.484 52.037 -0.196 0.000 0.624 31 A CB -1.329 17.416 19.000 -0.426 0.000 0.822 31 A HN 0.905 nan 8.150 nan 0.000 0.444 32 A N -0.279 122.417 122.820 -0.207 0.000 1.933 32 A HA -0.175 4.139 4.320 -0.009 0.000 0.218 32 A C 2.060 179.537 177.584 -0.178 0.000 1.175 32 A CA 2.489 54.484 52.037 -0.070 0.000 0.628 32 A CB -0.441 18.602 19.000 0.071 0.000 0.814 32 A HN 0.495 nan 8.150 nan 0.000 0.444 33 K N -0.502 119.600 120.400 -0.498 0.000 2.009 33 K HA -0.132 4.182 4.320 -0.009 0.000 0.210 33 K C 1.350 177.578 176.600 -0.620 0.000 1.049 33 K CA 1.999 57.653 56.287 -1.056 0.000 0.929 33 K CB -0.675 30.981 32.500 -1.407 0.000 0.714 33 K HN 0.358 nan 8.250 nan 0.000 0.440 34 F N 1.049 120.829 119.950 -0.282 0.000 2.367 34 F HA 0.053 4.575 4.527 -0.008 0.000 0.298 34 F C 2.301 178.058 175.800 -0.071 0.000 1.094 34 F CA 0.680 58.594 58.000 -0.144 0.000 1.409 34 F CB -0.292 38.645 39.000 -0.104 0.000 1.064 34 F HN 0.109 nan 8.300 nan 0.000 0.528 35 Q N -0.381 119.477 119.800 0.096 0.000 2.062 35 Q HA -0.040 4.295 4.340 -0.009 0.000 0.196 35 Q C 2.081 178.123 176.000 0.069 0.000 0.967 35 Q CA 1.843 57.715 55.803 0.115 0.000 0.832 35 Q CB -0.413 28.426 28.738 0.167 0.000 0.899 35 Q HN 0.475 nan 8.270 nan 0.000 0.442 36 S N -1.333 114.380 115.700 0.021 0.000 2.733 36 S HA 0.102 4.566 4.470 -0.009 0.000 0.247 36 S C 0.447 175.041 174.600 -0.010 0.000 1.043 36 S CA 0.126 58.344 58.200 0.030 0.000 1.066 36 S CB 0.289 63.533 63.200 0.073 0.000 1.045 36 S HN 0.244 nan 8.310 nan 0.000 0.586 37 N N 1.154 119.775 118.700 -0.131 0.000 2.735 37 N HA -0.219 4.515 4.740 -0.009 0.000 0.248 37 N C -0.514 174.924 175.510 -0.120 0.000 1.083 37 N CA 0.894 53.801 53.050 -0.238 0.000 0.703 37 N CB -2.323 36.111 38.487 -0.087 0.000 1.005 37 N HN 0.545 nan 8.380 nan 0.000 0.550 38 F N -3.697 116.263 119.950 0.016 0.000 3.034 38 F HA -0.268 4.252 4.527 -0.011 0.000 0.286 38 F C 0.801 176.680 175.800 0.131 0.000 0.804 38 F CA 0.663 58.696 58.000 0.056 0.000 1.161 38 F CB -2.098 36.959 39.000 0.095 0.000 1.317 38 F HN 0.391 nan 8.300 nan 0.000 0.453 39 N N 0.883 119.725 118.700 0.237 0.000 2.437 39 N HA 0.265 5.000 4.740 -0.009 0.000 0.259 39 N C 1.225 176.841 175.510 0.176 0.000 0.983 39 N CA 0.628 53.793 53.050 0.191 0.000 0.937 39 N CB 1.281 39.840 38.487 0.120 0.000 1.122 39 N HN 0.218 nan 8.380 nan 0.000 0.499 40 T N 0.855 115.534 114.554 0.207 0.000 2.929 40 T HA -0.134 4.210 4.350 -0.009 0.000 0.271 40 T C 1.021 175.803 174.700 0.137 0.000 1.085 40 T CA 1.222 63.428 62.100 0.177 0.000 1.125 40 T CB -0.065 68.927 68.868 0.206 0.000 0.874 40 T HN 0.577 nan 8.240 nan 0.000 0.494 41 Q N 0.880 120.750 119.800 0.116 0.000 2.403 41 Q HA 0.430 4.764 4.340 -0.009 0.000 0.203 41 Q C 0.937 176.985 176.000 0.081 0.000 0.932 41 Q CA -0.061 55.801 55.803 0.099 0.000 0.945 41 Q CB -0.001 28.784 28.738 0.078 0.000 1.045 41 Q HN 0.717 nan 8.270 nan 0.000 0.511 42 A N 1.971 124.838 122.820 0.078 0.000 2.546 42 A HA 0.207 4.522 4.320 -0.009 0.000 0.243 42 A C 0.484 178.070 177.584 0.003 0.000 1.063 42 A CA 0.487 52.551 52.037 0.045 0.000 0.757 42 A CB 0.047 19.081 19.000 0.056 0.000 0.991 42 A HN 0.253 nan 8.150 nan 0.000 0.503 43 T N 0.504 115.026 114.554 -0.053 0.000 2.903 43 T HA 0.731 5.075 4.350 -0.009 0.000 0.299 43 T C -0.886 173.738 174.700 -0.128 0.000 1.093 43 T CA -1.082 60.911 62.100 -0.178 0.000 1.002 43 T CB 1.687 70.398 68.868 -0.261 0.000 1.127 43 T HN 0.610 nan 8.240 nan 0.000 0.488 44 N N 0.422 119.025 118.700 -0.162 0.000 2.367 44 N HA 0.447 5.181 4.740 -0.009 0.000 0.278 44 N C -1.533 173.923 175.510 -0.090 0.000 1.117 44 N CA -0.745 52.254 53.050 -0.084 0.000 0.867 44 N CB 2.930 41.397 38.487 -0.033 0.000 1.649 44 N HN 0.575 nan 8.380 nan 0.000 0.479 45 R N 1.176 121.644 120.500 -0.052 0.000 2.312 45 R HA 0.403 4.737 4.340 -0.009 0.000 0.311 45 R C -0.439 175.854 176.300 -0.012 0.000 1.004 45 R CA -0.410 55.668 56.100 -0.036 0.000 0.902 45 R CB 0.279 30.563 30.300 -0.027 0.000 1.073 45 R HN 0.478 nan 8.270 nan 0.000 0.457 46 N N 0.662 119.361 118.700 -0.002 0.000 2.495 46 N HA 0.060 4.794 4.740 -0.009 0.000 0.280 46 N C 0.660 176.173 175.510 0.005 0.000 1.168 46 N CA 0.128 53.184 53.050 0.011 0.000 0.978 46 N CB 1.325 39.828 38.487 0.026 0.000 1.191 46 N HN 0.722 nan 8.380 nan 0.000 0.497 47 T N -2.585 111.974 114.554 0.008 0.000 2.849 47 T HA -0.185 4.160 4.350 -0.009 0.000 0.270 47 T C 0.864 175.562 174.700 -0.004 0.000 1.066 47 T CA 1.277 63.378 62.100 0.003 0.000 1.130 47 T CB -0.220 68.652 68.868 0.006 0.000 0.864 47 T HN 0.651 nan 8.240 nan 0.000 0.481 48 D N 0.723 121.120 120.400 -0.006 0.000 2.349 48 D HA 0.182 4.816 4.640 -0.009 0.000 0.224 48 D C 1.695 177.980 176.300 -0.026 0.000 1.029 48 D CA 0.713 54.701 54.000 -0.020 0.000 0.879 48 D CB -0.378 40.403 40.800 -0.031 0.000 0.906 48 D HN 0.652 nan 8.370 nan 0.000 0.528 49 G N 0.953 109.743 108.800 -0.016 0.000 2.195 49 G HA2 -0.292 3.662 3.960 -0.009 0.000 0.224 49 G HA3 -0.292 3.662 3.960 -0.009 0.000 0.224 49 G C 0.485 175.381 174.900 -0.007 0.000 0.990 49 G CA 0.293 45.385 45.100 -0.014 0.000 0.639 49 G HN 0.671 nan 8.290 nan 0.000 0.514 50 S N -0.254 115.440 115.700 -0.010 0.000 2.608 50 S HA 0.698 5.162 4.470 -0.009 0.000 0.261 50 S C 0.056 174.672 174.600 0.027 0.000 1.314 50 S CA 0.746 58.954 58.200 0.013 0.000 0.992 50 S CB 1.816 65.014 63.200 -0.003 0.000 0.935 50 S HN 0.735 nan 8.310 nan 0.000 0.564 51 T N 1.187 115.782 114.554 0.068 0.000 2.893 51 T HA 0.457 4.802 4.350 -0.009 0.000 0.293 51 T C -1.557 173.128 174.700 -0.025 0.000 1.027 51 T CA -0.781 61.289 62.100 -0.049 0.000 0.988 51 T CB 1.367 70.144 68.868 -0.151 0.000 1.043 51 T HN 0.642 nan 8.240 nan 0.000 0.461 52 D N 1.599 121.913 120.400 -0.143 0.000 2.168 52 D HA 0.391 5.026 4.640 -0.009 0.000 0.246 52 D C -1.020 175.174 176.300 -0.177 0.000 1.050 52 D CA -0.193 53.808 54.000 0.001 0.000 0.857 52 D CB 1.629 42.460 40.800 0.050 0.000 1.169 52 D HN 0.426 nan 8.370 nan 0.000 0.453 53 Y N 0.124 120.486 120.300 0.104 0.000 2.391 53 Y HA 0.479 5.023 4.550 -0.011 0.000 0.341 53 Y C 1.043 176.997 175.900 0.090 0.000 0.965 53 Y CA -0.268 57.885 58.100 0.088 0.000 1.067 53 Y CB 2.171 40.679 38.460 0.080 0.000 1.199 53 Y HN 0.705 nan 8.280 nan 0.000 0.450 54 G N 1.902 110.828 108.800 0.211 0.000 2.725 54 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.220 54 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.220 54 G C 0.555 175.533 174.900 0.131 0.000 1.357 54 G CA -0.083 45.115 45.100 0.163 0.000 0.866 54 G HN 0.831 nan 8.290 nan 0.000 0.548 55 I N -0.266 120.365 120.570 0.102 0.000 2.454 55 I HA 0.045 4.209 4.170 -0.009 0.000 0.254 55 I C 2.001 178.165 176.117 0.079 0.000 1.156 55 I CA 1.468 62.816 61.300 0.081 0.000 1.433 55 I CB -0.115 37.890 38.000 0.008 0.000 1.082 55 I HN 0.370 nan 8.210 nan 0.000 0.432 56 L N 0.383 121.672 121.223 0.111 0.000 2.910 56 L HA 0.198 4.532 4.340 -0.009 0.000 0.252 56 L C 0.075 177.169 176.870 0.373 0.000 1.195 56 L CA -0.171 54.794 54.840 0.210 0.000 1.003 56 L CB 0.174 42.350 42.059 0.197 0.000 1.328 56 L HN 0.172 nan 8.230 nan 0.000 0.540 57 Q N 1.184 121.130 119.800 0.244 0.000 2.443 57 Q HA -0.188 4.146 4.340 -0.009 0.000 0.337 57 Q C -0.190 175.947 176.000 0.229 0.000 1.401 57 Q CA 0.964 56.898 55.803 0.217 0.000 0.943 57 Q CB -1.530 27.324 28.738 0.194 0.000 1.177 57 Q HN 0.498 nan 8.270 nan 0.000 0.394 58 I N 1.360 122.075 120.570 0.242 0.000 2.471 58 I HA 0.033 4.197 4.170 -0.009 0.000 0.286 58 I C 1.102 177.434 176.117 0.359 0.000 1.079 58 I CA -0.171 61.266 61.300 0.228 0.000 1.398 58 I CB 0.514 38.610 38.000 0.160 0.000 1.403 58 I HN 0.096 nan 8.210 nan 0.000 0.530 59 N N 4.359 123.324 118.700 0.442 0.000 2.458 59 N HA 0.008 4.742 4.740 -0.009 0.000 0.270 59 N C 1.056 176.797 175.510 0.385 0.000 1.102 59 N CA 0.014 53.304 53.050 0.400 0.000 0.967 59 N CB 1.258 39.990 38.487 0.408 0.000 1.078 59 N HN 0.643 nan 8.380 nan 0.000 0.471 60 S N 3.528 119.409 115.700 0.301 0.000 2.474 60 S HA -0.147 4.318 4.470 -0.009 0.000 0.235 60 S C 1.774 176.372 174.600 -0.003 0.000 0.997 60 S CA 0.529 58.837 58.200 0.181 0.000 0.949 60 S CB -0.065 63.279 63.200 0.239 0.000 0.766 60 S HN 0.648 nan 8.310 nan 0.000 0.517 61 R N 0.240 120.695 120.500 -0.075 0.000 2.139 61 R HA -0.085 4.250 4.340 -0.009 0.000 0.243 61 R C 1.097 176.939 176.300 -0.763 0.000 1.145 61 R CA 2.212 58.060 56.100 -0.420 0.000 0.976 61 R CB -0.371 29.658 30.300 -0.451 0.000 0.866 61 R HN 0.705 nan 8.270 nan 0.000 0.449 62 W N -3.956 117.138 121.300 -0.342 0.000 3.283 62 W HA 0.269 4.922 4.660 -0.010 0.000 0.235 62 W C 1.186 177.302 176.519 -0.672 0.000 1.123 62 W CA -0.581 56.317 57.345 -0.745 0.000 1.534 62 W CB -0.220 28.349 29.460 -1.485 0.000 0.839 62 W HN -0.022 nan 8.180 nan 0.000 0.734 63 W N -0.139 121.272 121.300 0.185 0.000 2.901 63 W HA 0.309 4.964 4.660 -0.009 0.000 0.281 63 W C 0.601 177.144 176.519 0.040 0.000 1.167 63 W CA -0.069 57.340 57.345 0.107 0.000 1.506 63 W CB 0.136 29.651 29.460 0.092 0.000 0.985 63 W HN -0.295 nan 8.180 nan 0.000 0.590 64 c N -0.722 117.992 118.600 0.189 0.000 3.241 64 c HA 0.686 5.250 4.570 -0.009 0.000 0.312 64 c C -0.738 173.340 174.090 -0.021 0.000 1.350 64 c CA -1.285 55.077 56.329 0.056 0.000 1.415 64 c CB 1.049 43.556 42.510 -0.006 0.000 1.770 64 c HN 0.148 nan 8.230 nan 0.000 0.466 65 N N 0.705 119.368 118.700 -0.062 0.000 2.408 65 N HA 0.515 5.250 4.740 -0.009 0.000 0.280 65 N C -0.005 175.439 175.510 -0.109 0.000 1.002 65 N CA -0.093 52.916 53.050 -0.068 0.000 0.907 65 N CB 1.136 39.595 38.487 -0.047 0.000 1.161 65 N HN 0.858 nan 8.380 nan 0.000 0.488 66 D N 2.094 122.446 120.400 -0.079 0.000 2.469 66 D HA 0.193 4.827 4.640 -0.009 0.000 0.213 66 D C 1.055 177.351 176.300 -0.007 0.000 1.135 66 D CA 0.140 54.105 54.000 -0.058 0.000 0.834 66 D CB -0.348 40.454 40.800 0.004 0.000 1.009 66 D HN 0.696 nan 8.370 nan 0.000 0.507 67 G N 2.083 110.874 108.800 -0.015 0.000 2.175 67 G HA2 -0.387 3.568 3.960 -0.009 0.000 0.265 67 G HA3 -0.387 3.568 3.960 -0.009 0.000 0.265 67 G C 0.772 175.672 174.900 -0.000 0.000 0.979 67 G CA 0.627 45.722 45.100 -0.009 0.000 0.663 67 G HN 0.695 nan 8.290 nan 0.000 0.533 68 R N -1.513 118.993 120.500 0.010 0.000 2.582 68 R HA 0.418 4.752 4.340 -0.009 0.000 0.453 68 R C -0.277 176.027 176.300 0.007 0.000 0.969 68 R CA 0.227 56.334 56.100 0.012 0.000 1.113 68 R CB -0.171 30.146 30.300 0.029 0.000 1.507 68 R HN 0.129 nan 8.270 nan 0.000 0.587 69 T N 2.308 116.856 114.554 -0.010 0.000 3.401 69 T HA 0.325 4.670 4.350 -0.009 0.000 0.341 69 T C -2.645 172.016 174.700 -0.064 0.000 1.674 69 T CA -1.408 60.672 62.100 -0.033 0.000 1.600 69 T CB 1.224 70.075 68.868 -0.030 0.000 0.974 69 T HN 0.040 nan 8.240 nan 0.000 0.672 70 P HA 0.188 nan 4.420 nan 0.000 0.263 70 P C 1.211 178.454 177.300 -0.095 0.000 1.175 70 P CA 1.239 64.300 63.100 -0.065 0.000 0.761 70 P CB 0.249 31.919 31.700 -0.051 0.000 0.794 71 G N 1.595 110.334 108.800 -0.103 0.000 2.199 71 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.254 71 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.254 71 G C 0.443 175.226 174.900 -0.195 0.000 0.982 71 G CA 0.326 45.346 45.100 -0.134 0.000 0.632 71 G HN 0.833 nan 8.290 nan 0.000 0.529 72 S N -0.139 115.443 115.700 -0.198 0.000 2.655 72 S HA 0.796 5.260 4.470 -0.009 0.000 0.265 72 S C 0.536 174.994 174.600 -0.236 0.000 1.240 72 S CA -0.335 57.699 58.200 -0.276 0.000 0.986 72 S CB 1.513 64.579 63.200 -0.224 0.000 0.985 72 S HN 0.609 nan 8.310 nan 0.000 0.562 73 R N 0.205 120.536 120.500 -0.281 0.000 2.797 73 R HA 0.473 4.807 4.340 -0.009 0.000 0.251 73 R C -0.765 175.470 176.300 -0.108 0.000 1.107 73 R CA -0.824 55.170 56.100 -0.178 0.000 1.084 73 R CB 0.396 30.588 30.300 -0.180 0.000 1.205 73 R HN 0.734 nan 8.270 nan 0.000 0.515 74 N N 1.300 119.972 118.700 -0.047 0.000 2.703 74 N HA 0.079 4.813 4.740 -0.009 0.000 0.283 74 N C -0.117 175.433 175.510 0.067 0.000 1.851 74 N CA -0.002 53.057 53.050 0.014 0.000 0.826 74 N CB 0.453 38.939 38.487 -0.000 0.000 1.239 74 N HN 0.390 nan 8.380 nan 0.000 0.495 75 L N -0.092 121.198 121.223 0.112 0.000 2.376 75 L HA 0.086 4.421 4.340 -0.009 0.000 0.219 75 L C 1.541 178.563 176.870 0.252 0.000 1.133 75 L CA 0.828 55.777 54.840 0.182 0.000 0.816 75 L CB -0.806 41.365 42.059 0.187 0.000 0.933 75 L HN 0.531 nan 8.230 nan 0.000 0.449 76 c N -0.905 117.856 118.600 0.269 0.000 2.697 76 c HA 0.224 4.789 4.570 -0.009 0.000 0.267 76 c C 1.275 175.419 174.090 0.089 0.000 1.278 76 c CA -0.474 55.956 56.329 0.168 0.000 1.708 76 c CB -1.520 41.081 42.510 0.152 0.000 1.860 76 c HN 0.751 nan 8.230 nan 0.000 0.589 77 N N 1.211 119.958 118.700 0.078 0.000 2.708 77 N HA -0.198 4.536 4.740 -0.009 0.000 0.255 77 N C -0.658 174.865 175.510 0.021 0.000 1.046 77 N CA 0.983 54.057 53.050 0.040 0.000 0.715 77 N CB -1.403 37.104 38.487 0.034 0.000 0.895 77 N HN 0.751 nan 8.380 nan 0.000 0.545 78 I N -3.524 117.055 120.570 0.015 0.000 2.827 78 I HA 0.686 4.851 4.170 -0.009 0.000 0.298 78 I C -2.643 173.454 176.117 -0.033 0.000 1.235 78 I CA -2.444 58.851 61.300 -0.007 0.000 1.021 78 I CB 2.431 40.427 38.000 -0.007 0.000 1.259 78 I HN -0.213 nan 8.210 nan 0.000 0.427 79 P HA 0.171 nan 4.420 nan 0.000 0.271 79 P C 0.479 177.691 177.300 -0.146 0.000 1.216 79 P CA -0.257 62.792 63.100 -0.086 0.000 0.771 79 P CB 0.897 32.559 31.700 -0.063 0.000 0.864 80 c N 1.616 120.051 118.600 -0.275 0.000 2.411 80 c HA -0.153 4.411 4.570 -0.009 0.000 0.279 80 c C 2.851 176.695 174.090 -0.410 0.000 1.288 80 c CA 1.889 57.894 56.329 -0.541 0.000 1.764 80 c CB -1.816 39.907 42.510 -1.311 0.000 1.974 80 c HN 0.711 nan 8.230 nan 0.000 0.498 81 S N 1.918 117.473 115.700 -0.242 0.000 2.400 81 S HA -0.148 4.316 4.470 -0.009 0.000 0.232 81 S C 1.921 176.507 174.600 -0.023 0.000 1.025 81 S CA 1.409 59.569 58.200 -0.067 0.000 0.993 81 S CB -0.541 62.645 63.200 -0.024 0.000 0.808 81 S HN 0.661 nan 8.310 nan 0.000 0.478 82 A N 1.792 124.586 122.820 -0.043 0.000 2.019 82 A HA 0.170 4.485 4.320 -0.009 0.000 0.219 82 A C 2.137 179.721 177.584 -0.001 0.000 1.164 82 A CA 1.199 53.226 52.037 -0.018 0.000 0.644 82 A CB -0.768 18.216 19.000 -0.026 0.000 0.805 82 A HN 0.603 nan 8.150 nan 0.000 0.449 83 L N -0.816 120.408 121.223 0.001 0.000 2.610 83 L HA 0.069 4.404 4.340 -0.009 0.000 0.232 83 L C 1.371 178.297 176.870 0.093 0.000 1.149 83 L CA 0.162 55.028 54.840 0.043 0.000 0.872 83 L CB -0.199 41.902 42.059 0.070 0.000 0.992 83 L HN 0.346 nan 8.230 nan 0.000 0.447 84 L N -1.664 119.616 121.223 0.096 0.000 2.640 84 L HA 0.148 4.482 4.340 -0.009 0.000 0.230 84 L C 1.340 178.265 176.870 0.093 0.000 1.123 84 L CA -0.171 54.740 54.840 0.118 0.000 0.900 84 L CB 0.184 42.325 42.059 0.138 0.000 1.146 84 L HN 0.086 nan 8.230 nan 0.000 0.484 85 S N 0.047 115.789 115.700 0.070 0.000 2.584 85 S HA -0.009 4.456 4.470 -0.009 0.000 0.270 85 S C 1.564 176.220 174.600 0.094 0.000 1.346 85 S CA 0.181 58.419 58.200 0.063 0.000 1.018 85 S CB 1.095 64.320 63.200 0.041 0.000 0.899 85 S HN 0.391 nan 8.310 nan 0.000 0.542 86 S N 1.742 117.491 115.700 0.082 0.000 2.447 86 S HA -0.059 4.406 4.470 -0.009 0.000 0.233 86 S C 0.486 175.181 174.600 0.159 0.000 1.006 86 S CA 0.522 58.782 58.200 0.101 0.000 0.957 86 S CB -0.348 62.865 63.200 0.020 0.000 0.773 86 S HN 0.794 nan 8.310 nan 0.000 0.507 87 D N 2.094 122.559 120.400 0.108 0.000 2.316 87 D HA 0.160 4.794 4.640 -0.009 0.000 0.245 87 D C 0.979 177.310 176.300 0.052 0.000 1.171 87 D CA -0.599 53.462 54.000 0.102 0.000 0.856 87 D CB 0.754 41.589 40.800 0.059 0.000 1.090 87 D HN 0.489 nan 8.370 nan 0.000 0.476 88 I N 0.996 121.576 120.570 0.017 0.000 3.735 88 I HA 0.012 4.176 4.170 -0.009 0.000 0.310 88 I C 1.129 177.043 176.117 -0.337 0.000 1.270 88 I CA -0.260 60.950 61.300 -0.150 0.000 1.207 88 I CB -0.120 37.723 38.000 -0.261 0.000 1.013 88 I HN 0.077 nan 8.210 nan 0.000 0.452 89 T N 1.969 116.317 114.554 -0.344 0.000 2.635 89 T HA -0.227 4.117 4.350 -0.009 0.000 0.267 89 T C 2.190 176.726 174.700 -0.274 0.000 1.040 89 T CA 2.207 64.045 62.100 -0.438 0.000 1.156 89 T CB -0.290 68.492 68.868 -0.143 0.000 0.863 89 T HN 0.651 nan 8.240 nan 0.000 0.430 90 A N 1.176 123.903 122.820 -0.154 0.000 1.883 90 A HA -0.146 4.169 4.320 -0.009 0.000 0.217 90 A C 2.648 180.158 177.584 -0.123 0.000 1.186 90 A CA 2.239 54.212 52.037 -0.106 0.000 0.624 90 A CB -1.011 17.956 19.000 -0.056 0.000 0.822 90 A HN 0.447 nan 8.150 nan 0.000 0.444 91 S N -0.789 114.830 115.700 -0.134 0.000 2.368 91 S HA -0.107 4.358 4.470 -0.009 0.000 0.225 91 S C 1.904 176.386 174.600 -0.195 0.000 1.030 91 S CA 1.369 59.496 58.200 -0.121 0.000 0.999 91 S CB -0.375 62.767 63.200 -0.097 0.000 0.844 91 S HN 0.342 nan 8.310 nan 0.000 0.459 92 V N 2.497 122.229 119.914 -0.304 0.000 2.358 92 V HA -0.182 3.932 4.120 -0.009 0.000 0.246 92 V C 1.853 177.732 176.094 -0.359 0.000 1.047 92 V CA 1.657 63.719 62.300 -0.395 0.000 1.035 92 V CB -0.895 30.632 31.823 -0.494 0.000 0.658 92 V HN 0.502 nan 8.190 nan 0.000 0.452 93 N N -0.876 117.656 118.700 -0.280 0.000 2.166 93 N HA -0.229 4.506 4.740 -0.009 0.000 0.186 93 N C 1.923 177.326 175.510 -0.178 0.000 1.019 93 N CA 1.559 54.483 53.050 -0.211 0.000 0.856 93 N CB -0.288 38.117 38.487 -0.137 0.000 0.993 93 N HN 0.517 nan 8.380 nan 0.000 0.426 94 c N 0.883 119.390 118.600 -0.154 0.000 2.446 94 c HA 0.100 4.665 4.570 -0.009 0.000 0.277 94 c C 2.887 176.848 174.090 -0.215 0.000 1.275 94 c CA 0.867 57.113 56.329 -0.138 0.000 1.727 94 c CB -1.163 41.294 42.510 -0.087 0.000 2.010 94 c HN 0.473 nan 8.230 nan 0.000 0.486 95 A N 0.310 123.022 122.820 -0.180 0.000 1.940 95 A HA -0.209 4.105 4.320 -0.009 0.000 0.219 95 A C 2.206 179.732 177.584 -0.097 0.000 1.176 95 A CA 1.908 53.914 52.037 -0.052 0.000 0.631 95 A CB -0.604 18.341 19.000 -0.092 0.000 0.814 95 A HN 0.771 nan 8.150 nan 0.000 0.446 96 K N -0.562 119.658 120.400 -0.299 0.000 2.097 96 K HA -0.177 4.137 4.320 -0.009 0.000 0.206 96 K C 2.193 178.784 176.600 -0.015 0.000 1.049 96 K CA 1.716 57.796 56.287 -0.346 0.000 0.933 96 K CB -0.127 32.007 32.500 -0.610 0.000 0.717 96 K HN 0.516 nan 8.250 nan 0.000 0.442 97 K N 1.319 121.674 120.400 -0.076 0.000 2.057 97 K HA -0.078 4.237 4.320 -0.009 0.000 0.206 97 K C 1.942 178.471 176.600 -0.119 0.000 1.050 97 K CA 1.011 57.282 56.287 -0.028 0.000 0.935 97 K CB -0.014 32.480 32.500 -0.010 0.000 0.715 97 K HN 0.023 nan 8.250 nan 0.000 0.439 98 I N 0.238 120.560 120.570 -0.413 0.000 2.163 98 I HA -0.256 3.909 4.170 -0.009 0.000 0.243 98 I C 2.246 178.236 176.117 -0.212 0.000 1.085 98 I CA 1.047 61.926 61.300 -0.700 0.000 1.347 98 I CB -0.272 37.049 38.000 -1.131 0.000 1.044 98 I HN 0.078 nan 8.210 nan 0.000 0.408 99 V N -0.040 119.914 119.914 0.066 0.000 2.809 99 V HA -0.169 3.946 4.120 -0.009 0.000 0.256 99 V C 2.080 178.267 176.094 0.156 0.000 1.080 99 V CA 1.937 64.351 62.300 0.189 0.000 1.102 99 V CB -0.058 32.029 31.823 0.439 0.000 0.705 99 V HN 0.369 nan 8.190 nan 0.000 0.475 100 S N -0.570 115.226 115.700 0.160 0.000 2.593 100 S HA -0.002 4.463 4.470 -0.009 0.000 0.217 100 S C 1.218 175.873 174.600 0.091 0.000 0.966 100 S CA 0.605 58.888 58.200 0.138 0.000 0.914 100 S CB -0.079 63.219 63.200 0.164 0.000 0.776 100 S HN 0.677 nan 8.310 nan 0.000 0.523 101 D N 0.477 120.921 120.400 0.073 0.000 2.328 101 D HA 0.272 4.906 4.640 -0.009 0.000 0.226 101 D C 1.359 177.679 176.300 0.032 0.000 1.066 101 D CA 0.721 54.769 54.000 0.079 0.000 0.861 101 D CB -0.034 40.864 40.800 0.163 0.000 0.912 101 D HN 0.415 nan 8.370 nan 0.000 0.521 102 G N 0.145 108.962 108.800 0.028 0.000 2.796 102 G HA2 -0.232 3.722 3.960 -0.009 0.000 0.198 102 G HA3 -0.232 3.722 3.960 -0.009 0.000 0.198 102 G C 1.029 175.939 174.900 0.018 0.000 1.062 102 G CA -0.236 44.874 45.100 0.018 0.000 0.752 102 G HN 0.217 nan 8.290 nan 0.000 0.487 103 N N 2.372 121.070 118.700 -0.004 0.000 2.322 103 N HA 0.341 5.076 4.740 -0.009 0.000 0.194 103 N C 1.626 177.142 175.510 0.010 0.000 1.126 103 N CA 1.545 54.596 53.050 0.003 0.000 0.845 103 N CB 0.575 39.045 38.487 -0.028 0.000 0.976 103 N HN 1.276 nan 8.380 nan 0.000 0.475 104 G N 1.917 110.726 108.800 0.015 0.000 2.582 104 G HA2 -0.356 3.599 3.960 -0.009 0.000 0.288 104 G HA3 -0.356 3.599 3.960 -0.009 0.000 0.288 104 G C 0.786 175.525 174.900 -0.269 0.000 1.247 104 G CA 0.385 45.477 45.100 -0.013 0.000 0.972 104 G HN 0.274 nan 8.290 nan 0.000 0.557 105 M N 1.703 120.837 119.600 -0.776 0.000 2.659 105 M HA 0.043 4.517 4.480 -0.009 0.000 0.243 105 M C 1.994 178.084 176.300 -0.350 0.000 1.111 105 M CA 0.434 55.145 55.300 -0.982 0.000 1.070 105 M CB -0.362 30.730 32.600 -2.513 0.000 1.525 105 M HN 0.478 nan 8.290 nan 0.000 0.517 106 N N 1.197 119.872 118.700 -0.043 0.000 2.430 106 N HA -0.110 4.625 4.740 -0.009 0.000 0.186 106 N C 1.659 177.225 175.510 0.093 0.000 1.032 106 N CA 1.160 54.350 53.050 0.233 0.000 0.893 106 N CB -0.062 38.549 38.487 0.207 0.000 0.957 106 N HN 0.371 nan 8.380 nan 0.000 0.442 107 A N 0.743 123.519 122.820 -0.073 0.000 1.978 107 A HA -0.134 4.181 4.320 -0.009 0.000 0.220 107 A C 0.777 178.165 177.584 -0.327 0.000 1.170 107 A CA 0.671 52.534 52.037 -0.290 0.000 0.636 107 A CB -0.322 18.311 19.000 -0.611 0.000 0.810 107 A HN 0.320 nan 8.150 nan 0.000 0.448 108 W N 1.080 122.363 121.300 -0.027 0.000 2.357 108 W HA 0.348 5.002 4.660 -0.010 0.000 0.317 108 W C 1.324 177.916 176.519 0.122 0.000 1.101 108 W CA -0.121 57.249 57.345 0.041 0.000 1.380 108 W CB 0.631 30.092 29.460 0.003 0.000 1.266 108 W HN 0.253 nan 8.180 nan 0.000 0.419 109 V N 2.013 122.057 119.914 0.215 0.000 2.392 109 V HA -0.276 3.838 4.120 -0.009 0.000 0.249 109 V C 1.972 178.160 176.094 0.158 0.000 1.059 109 V CA 2.341 64.734 62.300 0.155 0.000 1.051 109 V CB -1.117 30.762 31.823 0.094 0.000 0.658 109 V HN 0.485 nan 8.190 nan 0.000 0.455 110 A N -0.507 122.429 122.820 0.194 0.000 1.969 110 A HA -0.175 4.139 4.320 -0.009 0.000 0.218 110 A C 1.905 179.587 177.584 0.164 0.000 1.169 110 A CA 1.655 53.780 52.037 0.146 0.000 0.635 110 A CB -1.086 18.031 19.000 0.196 0.000 0.810 110 A HN 0.867 nan 8.150 nan 0.000 0.445 111 W N 0.661 122.015 121.300 0.089 0.000 2.355 111 W HA -0.181 4.473 4.660 -0.010 0.000 0.309 111 W C 2.420 178.952 176.519 0.021 0.000 1.206 111 W CA 2.072 59.431 57.345 0.023 0.000 1.284 111 W CB -0.184 29.251 29.460 -0.040 0.000 1.145 111 W HN 0.292 nan 8.180 nan 0.000 0.502 112 R N 0.224 120.818 120.500 0.157 0.000 2.081 112 R HA -0.190 4.145 4.340 -0.009 0.000 0.235 112 R C 1.777 177.965 176.300 -0.188 0.000 1.131 112 R CA 1.963 58.024 56.100 -0.064 0.000 0.960 112 R CB -0.667 29.716 30.300 0.139 0.000 0.856 112 R HN 0.168 nan 8.270 nan 0.000 0.436 113 N N 0.054 118.690 118.700 -0.107 0.000 2.416 113 N HA -0.042 4.692 4.740 -0.009 0.000 0.177 113 N C 0.988 176.385 175.510 -0.188 0.000 1.036 113 N CA 0.954 53.929 53.050 -0.126 0.000 0.901 113 N CB 0.231 38.666 38.487 -0.086 0.000 0.976 113 N HN 0.331 nan 8.380 nan 0.000 0.444 114 R N -1.809 118.555 120.500 -0.226 0.000 2.517 114 R HA 0.332 4.666 4.340 -0.009 0.000 0.265 114 R C 0.954 177.170 176.300 -0.140 0.000 0.921 114 R CA 0.029 55.973 56.100 -0.260 0.000 1.054 114 R CB 0.505 30.469 30.300 -0.559 0.000 1.340 114 R HN 0.111 nan 8.270 nan 0.000 0.551 115 c N 0.527 118.948 118.600 -0.299 0.000 2.553 115 c HA 0.194 4.758 4.570 -0.009 0.000 0.447 115 c C 0.973 174.715 174.090 -0.580 0.000 1.351 115 c CA -0.448 55.673 56.329 -0.347 0.000 2.354 115 c CB 0.167 42.423 42.510 -0.424 0.000 2.905 115 c HN 0.259 nan 8.230 nan 0.000 0.554 116 K N 1.281 121.007 120.400 -1.124 0.000 2.491 116 K HA 0.302 4.616 4.320 -0.009 0.000 0.279 116 K C 1.138 177.509 176.600 -0.382 0.000 1.026 116 K CA 1.306 57.004 56.287 -0.980 0.000 1.070 116 K CB -0.165 31.635 32.500 -1.167 0.000 0.887 116 K HN 0.665 nan 8.250 nan 0.000 0.481 117 G N 2.437 111.122 108.800 -0.192 0.000 2.179 117 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.260 117 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.260 117 G C 0.179 175.049 174.900 -0.050 0.000 0.977 117 G CA 0.705 45.754 45.100 -0.086 0.000 0.641 117 G HN 0.860 nan 8.290 nan 0.000 0.533 118 T N -2.436 112.090 114.554 -0.045 0.000 2.923 118 T HA 0.566 4.911 4.350 -0.009 0.000 0.281 118 T C -0.236 174.499 174.700 0.059 0.000 0.995 118 T CA 0.124 62.232 62.100 0.013 0.000 0.985 118 T CB 2.102 70.998 68.868 0.046 0.000 1.114 118 T HN 0.014 nan 8.240 nan 0.000 0.548 119 D N 1.372 121.815 120.400 0.071 0.000 2.508 119 D HA 0.126 4.760 4.640 -0.009 0.000 0.224 119 D C 1.561 177.947 176.300 0.143 0.000 1.171 119 D CA -0.481 53.566 54.000 0.078 0.000 1.006 119 D CB 0.017 40.840 40.800 0.039 0.000 1.073 119 D HN 0.507 nan 8.370 nan 0.000 0.513 120 V N 1.537 121.571 119.914 0.200 0.000 3.041 120 V HA -0.095 4.020 4.120 -0.009 0.000 0.260 120 V C 2.009 178.296 176.094 0.321 0.000 1.105 120 V CA 0.659 63.170 62.300 0.352 0.000 1.125 120 V CB -0.244 31.758 31.823 0.299 0.000 0.730 120 V HN 0.379 nan 8.190 nan 0.000 0.479 121 Q N 1.524 121.435 119.800 0.186 0.000 2.297 121 Q HA -0.163 4.171 4.340 -0.009 0.000 0.208 121 Q C 2.139 178.204 176.000 0.108 0.000 0.981 121 Q CA 2.029 57.917 55.803 0.142 0.000 0.876 121 Q CB -0.363 28.430 28.738 0.092 0.000 0.921 121 Q HN 0.750 nan 8.270 nan 0.000 0.446 122 A N -0.466 122.385 122.820 0.052 0.000 2.024 122 A HA -0.173 4.142 4.320 -0.009 0.000 0.220 122 A C 1.557 179.057 177.584 -0.139 0.000 1.164 122 A CA 1.085 53.073 52.037 -0.082 0.000 0.643 122 A CB -1.131 17.758 19.000 -0.185 0.000 0.806 122 A HN 0.560 nan 8.150 nan 0.000 0.451 123 W N 0.088 121.418 121.300 0.049 0.000 2.611 123 W HA 0.081 4.734 4.660 -0.011 0.000 0.251 123 W C 1.475 178.022 176.519 0.047 0.000 1.265 123 W CA 0.872 58.250 57.345 0.054 0.000 1.295 123 W CB -0.137 29.361 29.460 0.064 0.000 1.129 123 W HN 0.495 nan 8.180 nan 0.000 0.630 124 I N -0.322 120.371 120.570 0.206 0.000 3.936 124 I HA 0.315 4.480 4.170 -0.009 0.000 0.330 124 I C 0.859 177.018 176.117 0.070 0.000 1.509 124 I CA -0.742 60.636 61.300 0.130 0.000 1.126 124 I CB -0.595 37.478 38.000 0.122 0.000 1.115 124 I HN -0.219 nan 8.210 nan 0.000 0.424 125 R N 1.488 122.013 120.500 0.041 0.000 2.538 125 R HA 0.319 4.654 4.340 -0.009 0.000 0.282 125 R C 0.911 177.219 176.300 0.013 0.000 1.009 125 R CA 0.773 56.880 56.100 0.010 0.000 1.063 125 R CB 0.065 30.348 30.300 -0.028 0.000 0.945 125 R HN 0.456 nan 8.270 nan 0.000 0.414 126 G N 1.860 110.667 108.800 0.011 0.000 2.234 126 G HA2 -0.333 3.621 3.960 -0.009 0.000 0.260 126 G HA3 -0.333 3.621 3.960 -0.009 0.000 0.260 126 G C 0.137 175.046 174.900 0.015 0.000 0.987 126 G CA 0.180 45.286 45.100 0.010 0.000 0.625 126 G HN 0.760 nan 8.290 nan 0.000 0.532 127 c N 0.732 119.346 118.600 0.022 0.000 2.601 127 c HA 0.600 5.165 4.570 -0.009 0.000 0.409 127 c C 1.219 175.319 174.090 0.016 0.000 1.293 127 c CA -0.532 55.809 56.329 0.021 0.000 2.101 127 c CB 0.766 43.293 42.510 0.027 0.000 2.639 127 c HN 0.538 nan 8.230 nan 0.000 0.592 128 R N 2.623 123.130 120.500 0.011 0.000 2.296 128 R HA 0.580 4.915 4.340 -0.009 0.000 0.327 128 R C -0.806 175.498 176.300 0.006 0.000 1.137 128 R CA 0.048 56.153 56.100 0.008 0.000 1.020 128 R CB -0.186 30.117 30.300 0.005 0.000 1.110 128 R HN 0.720 nan 8.270 nan 0.000 0.499 129 L N 0.000 121.228 121.223 0.009 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.009 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 0.017 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502