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 1vdq_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 0.000 176.615 176.600 0.025 0.000 0.988 1 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 1 K CB 0.000 32.427 32.500 -0.122 0.000 1.064 2 V N 4.975 124.891 119.914 0.004 0.000 2.357 2 V HA 0.439 4.536 4.120 -0.038 0.000 0.284 2 V C -0.307 175.822 176.094 0.059 0.000 1.018 2 V CA -0.622 61.738 62.300 0.100 0.000 0.841 2 V CB 0.548 32.428 31.823 0.095 0.000 0.991 2 V HN 0.567 nan 8.190 nan 0.000 0.437 3 F N 2.599 122.569 119.950 0.034 0.000 2.410 3 F HA 0.554 5.056 4.527 -0.042 0.000 0.334 3 F C 1.293 177.024 175.800 -0.115 0.000 1.134 3 F CA 0.554 58.515 58.000 -0.066 0.000 1.227 3 F CB 0.869 39.775 39.000 -0.156 0.000 1.194 3 F HN 0.552 nan 8.300 nan 0.000 0.571 4 G N 1.913 110.737 108.800 0.040 0.000 2.448 4 G HA2 0.238 4.175 3.960 -0.038 0.000 0.285 4 G HA3 0.238 4.175 3.960 -0.038 0.000 0.285 4 G C 0.739 175.510 174.900 -0.215 0.000 1.176 4 G CA -0.608 44.477 45.100 -0.024 0.000 0.852 4 G HN 0.781 nan 8.290 nan 0.000 0.530 5 R N 0.264 120.624 120.500 -0.232 0.000 2.094 5 R HA -0.158 4.160 4.340 -0.038 0.000 0.239 5 R C 2.271 178.468 176.300 -0.172 0.000 1.137 5 R CA 2.331 58.231 56.100 -0.332 0.000 0.943 5 R CB -0.638 29.723 30.300 0.101 0.000 0.850 5 R HN 0.537 nan 8.270 nan 0.000 0.433 6 c N 0.450 119.021 118.600 -0.047 0.000 2.450 6 c HA -0.009 4.538 4.570 -0.038 0.000 0.279 6 c C 2.524 176.608 174.090 -0.009 0.000 1.335 6 c CA 0.680 57.003 56.329 -0.011 0.000 1.749 6 c CB -0.731 41.786 42.510 0.012 0.000 1.963 6 c HN 0.658 nan 8.230 nan 0.000 0.501 7 E N 0.668 120.871 120.200 0.005 0.000 2.077 7 E HA -0.227 4.100 4.350 -0.038 0.000 0.193 7 E C 2.047 178.719 176.600 0.120 0.000 0.989 7 E CA 1.042 57.490 56.400 0.081 0.000 0.800 7 E CB -0.157 29.608 29.700 0.108 0.000 0.746 7 E HN 0.511 nan 8.360 nan 0.000 0.452 8 L N 0.809 122.034 121.223 0.002 0.000 2.056 8 L HA -0.015 4.302 4.340 -0.038 0.000 0.207 8 L C 2.274 179.027 176.870 -0.196 0.000 1.078 8 L CA 2.014 56.695 54.840 -0.265 0.000 0.749 8 L CB -0.668 41.062 42.059 -0.548 0.000 0.901 8 L HN 0.173 nan 8.230 nan 0.000 0.433 9 A N -0.268 122.482 122.820 -0.117 0.000 1.883 9 A HA -0.173 4.124 4.320 -0.038 0.000 0.217 9 A C 2.467 180.036 177.584 -0.025 0.000 1.186 9 A CA 2.035 54.047 52.037 -0.043 0.000 0.624 9 A CB -1.254 17.754 19.000 0.013 0.000 0.822 9 A HN 0.574 nan 8.150 nan 0.000 0.444 10 A N -0.308 122.508 122.820 -0.008 0.000 1.902 10 A HA 0.155 4.452 4.320 -0.038 0.000 0.217 10 A C 2.506 180.097 177.584 0.011 0.000 1.181 10 A CA 2.170 54.212 52.037 0.008 0.000 0.623 10 A CB -0.993 18.021 19.000 0.023 0.000 0.818 10 A HN 1.082 nan 8.150 nan 0.000 0.443 11 A N -0.605 122.224 122.820 0.015 0.000 1.898 11 A HA -0.081 4.216 4.320 -0.038 0.000 0.216 11 A C 2.247 179.864 177.584 0.055 0.000 1.181 11 A CA 1.731 53.802 52.037 0.057 0.000 0.620 11 A CB -0.517 18.496 19.000 0.022 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.933 118.616 119.600 -0.084 0.000 2.229 12 M HA -0.115 4.342 4.480 -0.038 0.000 0.264 12 M C 2.228 178.472 176.300 -0.093 0.000 1.063 12 M CA 1.752 56.968 55.300 -0.140 0.000 1.114 12 M CB -0.246 32.238 32.600 -0.193 0.000 1.387 12 M HN 0.465 nan 8.290 nan 0.000 0.420 13 K N 0.662 121.035 120.400 -0.046 0.000 2.057 13 K HA -0.170 4.127 4.320 -0.038 0.000 0.206 13 K C 2.124 178.698 176.600 -0.044 0.000 1.050 13 K CA 1.245 57.512 56.287 -0.034 0.000 0.935 13 K CB -0.037 32.459 32.500 -0.008 0.000 0.715 13 K HN 0.152 nan 8.250 nan 0.000 0.439 14 R N -0.253 120.223 120.500 -0.040 0.000 2.120 14 R HA -0.144 4.173 4.340 -0.038 0.000 0.234 14 R C 1.055 177.231 176.300 -0.207 0.000 1.123 14 R CA 1.749 57.783 56.100 -0.110 0.000 0.975 14 R CB -0.149 30.079 30.300 -0.120 0.000 0.866 14 R HN 0.351 nan 8.270 nan 0.000 0.446 15 H N -1.342 117.647 119.070 -0.134 0.000 2.536 15 H HA 0.228 4.760 4.556 -0.039 0.000 0.276 15 H C 0.718 175.922 175.328 -0.206 0.000 1.019 15 H CA 0.713 56.659 56.048 -0.170 0.000 1.159 15 H CB 0.745 30.380 29.762 -0.213 0.000 1.373 15 H HN 0.531 nan 8.280 nan 0.000 0.584 16 G N 0.615 109.359 108.800 -0.093 0.000 2.176 16 G HA2 -0.288 3.649 3.960 -0.038 0.000 0.252 16 G HA3 -0.288 3.649 3.960 -0.038 0.000 0.252 16 G C 0.854 175.670 174.900 -0.139 0.000 1.024 16 G CA 0.432 45.480 45.100 -0.087 0.000 0.755 16 G HN 0.472 nan 8.290 nan 0.000 0.507 17 L N -0.364 120.701 121.223 -0.265 0.000 2.509 17 L HA 0.165 4.482 4.340 -0.038 0.000 0.222 17 L C 1.275 178.058 176.870 -0.145 0.000 1.123 17 L CA 0.213 54.763 54.840 -0.484 0.000 0.856 17 L CB 0.063 41.510 42.059 -1.020 0.000 0.985 17 L HN 0.253 nan 8.230 nan 0.000 0.456 18 D N 1.463 121.862 120.400 -0.003 0.000 2.363 18 D HA -0.064 4.553 4.640 -0.038 0.000 0.263 18 D C 0.871 177.274 176.300 0.171 0.000 1.258 18 D CA 0.594 54.670 54.000 0.125 0.000 0.907 18 D CB -0.093 40.757 40.800 0.083 0.000 1.107 18 D HN 0.168 nan 8.370 nan 0.000 0.495 19 N N 2.976 121.832 118.700 0.260 0.000 2.850 19 N HA -0.297 4.420 4.740 -0.038 0.000 0.249 19 N C -0.902 174.743 175.510 0.226 0.000 1.060 19 N CA -0.050 53.126 53.050 0.211 0.000 0.825 19 N CB -1.212 37.340 38.487 0.109 0.000 1.132 19 N HN 0.479 nan 8.380 nan 0.000 0.564 20 Y N 2.253 122.686 120.300 0.222 0.000 2.569 20 Y HA 0.080 4.606 4.550 -0.039 0.000 0.332 20 Y C 1.113 177.199 175.900 0.310 0.000 1.120 20 Y CA 0.747 58.957 58.100 0.184 0.000 1.416 20 Y CB 0.350 38.846 38.460 0.060 0.000 1.210 20 Y HN 0.098 nan 8.280 nan 0.000 0.528 21 R N 3.945 124.264 120.500 -0.302 0.000 3.641 21 R HA -0.215 4.103 4.340 -0.038 0.000 0.286 21 R C 0.992 177.257 176.300 -0.058 0.000 1.153 21 R CA 1.009 57.028 56.100 -0.134 0.000 0.775 21 R CB -2.175 28.149 30.300 0.040 0.000 1.215 21 R HN 1.433 nan 8.270 nan 0.000 0.474 22 G N -1.678 107.076 108.800 -0.076 0.000 2.176 22 G HA2 -0.363 3.575 3.960 -0.038 0.000 0.253 22 G HA3 -0.363 3.575 3.960 -0.038 0.000 0.253 22 G C -0.273 174.462 174.900 -0.275 0.000 0.979 22 G CA 0.409 45.389 45.100 -0.199 0.000 0.641 22 G HN 0.350 nan 8.290 nan 0.000 0.530 23 Y N 2.274 122.649 120.300 0.125 0.000 2.353 23 Y HA 0.552 5.078 4.550 -0.040 0.000 0.340 23 Y C 1.145 177.185 175.900 0.233 0.000 0.972 23 Y CA -0.381 57.775 58.100 0.092 0.000 1.157 23 Y CB 1.357 39.734 38.460 -0.139 0.000 1.157 23 Y HN 0.367 nan 8.280 nan 0.000 0.495 24 S N 2.495 118.362 115.700 0.279 0.000 2.576 24 S HA -0.004 4.443 4.470 -0.038 0.000 0.272 24 S C 1.196 176.013 174.600 0.361 0.000 1.352 24 S CA -0.743 57.618 58.200 0.268 0.000 1.021 24 S CB 0.773 64.087 63.200 0.189 0.000 0.887 24 S HN 0.777 nan 8.310 nan 0.000 0.542 25 L N 2.981 124.399 121.223 0.325 0.000 2.051 25 L HA -0.007 4.310 4.340 -0.038 0.000 0.214 25 L C 2.447 179.503 176.870 0.310 0.000 1.076 25 L CA 2.569 57.611 54.840 0.336 0.000 0.758 25 L CB -1.528 40.645 42.059 0.189 0.000 0.890 25 L HN 1.010 nan 8.230 nan 0.000 0.433 26 G N -0.963 107.994 108.800 0.261 0.000 2.450 26 G HA2 -0.329 3.609 3.960 -0.038 0.000 0.220 26 G HA3 -0.329 3.609 3.960 -0.038 0.000 0.220 26 G C 1.496 176.529 174.900 0.222 0.000 1.130 26 G CA 0.889 46.159 45.100 0.284 0.000 0.760 26 G HN 0.505 nan 8.290 nan 0.000 0.557 27 N N 0.171 118.975 118.700 0.173 0.000 2.120 27 N HA -0.114 4.603 4.740 -0.038 0.000 0.188 27 N C 1.975 177.374 175.510 -0.185 0.000 1.024 27 N CA 1.253 54.343 53.050 0.066 0.000 0.852 27 N CB -0.280 38.182 38.487 -0.042 0.000 1.003 27 N HN 0.600 nan 8.380 nan 0.000 0.424 28 W N 1.064 122.313 121.300 -0.085 0.000 2.409 28 W HA -0.014 4.622 4.660 -0.041 0.000 0.299 28 W C 2.357 178.750 176.519 -0.210 0.000 1.203 28 W CA 0.042 57.245 57.345 -0.237 0.000 1.298 28 W CB -0.747 28.579 29.460 -0.223 0.000 1.127 28 W HN -0.198 nan 8.180 nan 0.000 0.528 29 V N -0.405 119.563 119.914 0.089 0.000 2.358 29 V HA -0.328 3.770 4.120 -0.038 0.000 0.246 29 V C 2.189 178.158 176.094 -0.208 0.000 1.047 29 V CA 1.737 64.053 62.300 0.027 0.000 1.035 29 V CB -1.204 30.693 31.823 0.124 0.000 0.658 29 V HN 0.420 nan 8.190 nan 0.000 0.452 30 c N 0.414 118.744 118.600 -0.450 0.000 2.429 30 c HA -0.117 4.430 4.570 -0.038 0.000 0.277 30 c C 3.090 176.947 174.090 -0.388 0.000 1.262 30 c CA 0.916 56.720 56.329 -0.874 0.000 1.733 30 c CB -1.206 40.977 42.510 -0.544 0.000 2.010 30 c HN 0.585 nan 8.230 nan 0.000 0.483 31 A N 0.338 123.058 122.820 -0.167 0.000 1.877 31 A HA 0.077 4.374 4.320 -0.038 0.000 0.216 31 A C 2.481 179.947 177.584 -0.195 0.000 1.186 31 A CA 2.282 54.244 52.037 -0.125 0.000 0.620 31 A CB -1.205 17.575 19.000 -0.366 0.000 0.822 31 A HN 0.850 nan 8.150 nan 0.000 0.443 32 A N -0.161 122.539 122.820 -0.200 0.000 1.933 32 A HA -0.150 4.147 4.320 -0.038 0.000 0.218 32 A C 2.052 179.451 177.584 -0.308 0.000 1.175 32 A CA 2.391 54.354 52.037 -0.123 0.000 0.628 32 A CB -0.400 18.634 19.000 0.058 0.000 0.814 32 A HN 0.487 nan 8.150 nan 0.000 0.444 33 K N -0.466 119.542 120.400 -0.652 0.000 2.002 33 K HA -0.099 4.199 4.320 -0.038 0.000 0.209 33 K C 1.219 177.249 176.600 -0.949 0.000 1.048 33 K CA 1.913 57.394 56.287 -1.343 0.000 0.930 33 K CB -0.639 30.833 32.500 -1.714 0.000 0.714 33 K HN 0.367 nan 8.250 nan 0.000 0.438 34 F N 0.954 120.683 119.950 -0.368 0.000 2.743 34 F HA 0.164 4.665 4.527 -0.043 0.000 0.297 34 F C 2.033 177.763 175.800 -0.116 0.000 1.131 34 F CA 0.420 58.298 58.000 -0.203 0.000 1.426 34 F CB 0.103 39.011 39.000 -0.153 0.000 1.116 34 F HN 0.078 nan 8.300 nan 0.000 0.583 35 E N -0.307 119.901 120.200 0.013 0.000 2.102 35 E HA -0.041 4.286 4.350 -0.038 0.000 0.190 35 E C 1.942 178.553 176.600 0.018 0.000 0.971 35 E CA 1.558 57.993 56.400 0.059 0.000 0.821 35 E CB -0.173 29.578 29.700 0.085 0.000 0.777 35 E HN 0.375 nan 8.360 nan 0.000 0.460 36 S N -0.745 114.926 115.700 -0.049 0.000 2.787 36 S HA 0.092 4.539 4.470 -0.038 0.000 0.255 36 S C 0.425 174.973 174.600 -0.086 0.000 1.051 36 S CA 0.258 58.440 58.200 -0.030 0.000 1.124 36 S CB 0.211 63.424 63.200 0.022 0.000 1.104 36 S HN 0.107 nan 8.310 nan 0.000 0.623 37 N N 1.118 119.665 118.700 -0.254 0.000 2.754 37 N HA -0.221 4.496 4.740 -0.038 0.000 0.248 37 N C -0.438 174.936 175.510 -0.226 0.000 1.093 37 N CA 0.879 53.696 53.050 -0.390 0.000 0.699 37 N CB -2.429 35.946 38.487 -0.187 0.000 1.016 37 N HN 0.554 nan 8.380 nan 0.000 0.552 38 F N -3.557 116.362 119.950 -0.053 0.000 2.988 38 F HA -0.257 4.240 4.527 -0.049 0.000 0.287 38 F C 0.786 176.637 175.800 0.085 0.000 0.781 38 F CA 0.640 58.644 58.000 0.006 0.000 1.221 38 F CB -2.065 36.964 39.000 0.049 0.000 1.392 38 F HN 0.442 nan 8.300 nan 0.000 0.425 39 N N 1.008 119.824 118.700 0.194 0.000 2.439 39 N HA 0.218 4.935 4.740 -0.038 0.000 0.249 39 N C 1.278 176.879 175.510 0.150 0.000 1.003 39 N CA 0.808 53.954 53.050 0.160 0.000 0.942 39 N CB 1.271 39.814 38.487 0.093 0.000 1.115 39 N HN 0.270 nan 8.380 nan 0.000 0.505 40 T N 0.509 115.173 114.554 0.184 0.000 3.007 40 T HA -0.055 4.272 4.350 -0.038 0.000 0.270 40 T C 0.948 175.722 174.700 0.123 0.000 1.107 40 T CA 0.960 63.157 62.100 0.161 0.000 1.118 40 T CB 0.140 69.129 68.868 0.201 0.000 0.889 40 T HN 0.377 nan 8.240 nan 0.000 0.506 41 Q N 0.697 120.560 119.800 0.105 0.000 2.282 41 Q HA 0.495 4.812 4.340 -0.038 0.000 0.206 41 Q C 0.861 176.910 176.000 0.081 0.000 0.878 41 Q CA 0.064 55.922 55.803 0.091 0.000 0.944 41 Q CB 0.223 29.004 28.738 0.071 0.000 1.100 41 Q HN 0.718 nan 8.270 nan 0.000 0.509 42 A N 1.944 124.808 122.820 0.074 0.000 2.511 42 A HA 0.369 4.666 4.320 -0.038 0.000 0.242 42 A C 0.436 178.035 177.584 0.026 0.000 1.069 42 A CA 0.348 52.413 52.037 0.046 0.000 0.763 42 A CB 0.077 19.102 19.000 0.042 0.000 1.001 42 A HN 0.233 nan 8.150 nan 0.000 0.498 43 T N -0.212 114.327 114.554 -0.025 0.000 2.909 43 T HA 0.630 4.957 4.350 -0.038 0.000 0.299 43 T C -0.941 173.688 174.700 -0.119 0.000 1.073 43 T CA -0.870 61.150 62.100 -0.133 0.000 0.999 43 T CB 1.559 70.323 68.868 -0.175 0.000 1.098 43 T HN 0.722 nan 8.240 nan 0.000 0.477 44 N N 0.373 118.974 118.700 -0.165 0.000 2.454 44 N HA 0.500 5.218 4.740 -0.038 0.000 0.291 44 N C -1.185 174.256 175.510 -0.116 0.000 1.079 44 N CA -0.648 52.343 53.050 -0.098 0.000 0.893 44 N CB 2.061 40.521 38.487 -0.045 0.000 1.512 44 N HN 0.688 nan 8.380 nan 0.000 0.497 45 R N 1.977 122.428 120.500 -0.082 0.000 2.410 45 R HA 0.475 4.792 4.340 -0.038 0.000 0.288 45 R C -0.759 175.519 176.300 -0.036 0.000 1.051 45 R CA -0.155 55.906 56.100 -0.066 0.000 1.021 45 R CB 0.276 30.548 30.300 -0.046 0.000 1.032 45 R HN 0.710 nan 8.270 nan 0.000 0.481 46 N N -0.582 118.102 118.700 -0.028 0.000 2.432 46 N HA 0.190 4.907 4.740 -0.038 0.000 0.292 46 N C 0.387 175.890 175.510 -0.011 0.000 1.193 46 N CA -0.364 52.680 53.050 -0.011 0.000 0.878 46 N CB 1.631 40.119 38.487 0.001 0.000 1.252 46 N HN 0.711 nan 8.380 nan 0.000 0.520 47 T N -2.782 111.770 114.554 -0.004 0.000 2.881 47 T HA -0.194 4.133 4.350 -0.038 0.000 0.270 47 T C 0.976 175.668 174.700 -0.013 0.000 1.068 47 T CA 1.346 63.442 62.100 -0.006 0.000 1.131 47 T CB -0.377 68.490 68.868 -0.000 0.000 0.871 47 T HN 0.685 nan 8.240 nan 0.000 0.479 48 D N 0.943 121.333 120.400 -0.017 0.000 2.336 48 D HA 0.220 4.837 4.640 -0.038 0.000 0.229 48 D C 1.633 177.904 176.300 -0.047 0.000 1.061 48 D CA 0.567 54.547 54.000 -0.033 0.000 0.875 48 D CB -0.748 40.027 40.800 -0.041 0.000 0.904 48 D HN 0.643 nan 8.370 nan 0.000 0.525 49 G N 0.112 108.891 108.800 -0.035 0.000 2.195 49 G HA2 -0.291 3.646 3.960 -0.038 0.000 0.246 49 G HA3 -0.291 3.646 3.960 -0.038 0.000 0.246 49 G C 0.436 175.317 174.900 -0.033 0.000 0.984 49 G CA 0.449 45.528 45.100 -0.034 0.000 0.633 49 G HN 0.834 nan 8.290 nan 0.000 0.525 50 S N -0.442 115.234 115.700 -0.040 0.000 2.669 50 S HA 0.785 5.232 4.470 -0.038 0.000 0.270 50 S C -0.067 174.522 174.600 -0.017 0.000 1.225 50 S CA 0.610 58.796 58.200 -0.024 0.000 0.991 50 S CB 2.202 65.376 63.200 -0.044 0.000 0.987 50 S HN 0.683 nan 8.310 nan 0.000 0.552 51 T N 1.483 116.036 114.554 -0.003 0.000 2.893 51 T HA 0.459 4.786 4.350 -0.038 0.000 0.293 51 T C -1.605 172.985 174.700 -0.183 0.000 1.027 51 T CA -0.737 61.261 62.100 -0.170 0.000 0.988 51 T CB 1.384 70.032 68.868 -0.366 0.000 1.043 51 T HN 0.640 nan 8.240 nan 0.000 0.461 52 D N 1.703 121.968 120.400 -0.226 0.000 2.198 52 D HA 0.373 4.991 4.640 -0.038 0.000 0.245 52 D C -0.900 175.273 176.300 -0.212 0.000 1.079 52 D CA -0.018 53.946 54.000 -0.060 0.000 0.854 52 D CB 1.214 42.028 40.800 0.023 0.000 1.148 52 D HN 0.431 nan 8.370 nan 0.000 0.456 53 Y N 0.297 120.659 120.300 0.103 0.000 2.409 53 Y HA 0.485 5.012 4.550 -0.038 0.000 0.343 53 Y C 1.169 177.121 175.900 0.088 0.000 0.973 53 Y CA -0.323 57.829 58.100 0.087 0.000 1.064 53 Y CB 2.123 40.631 38.460 0.079 0.000 1.207 53 Y HN 0.651 nan 8.280 nan 0.000 0.452 54 G N 2.008 110.945 108.800 0.227 0.000 2.741 54 G HA2 -0.313 3.624 3.960 -0.038 0.000 0.222 54 G HA3 -0.313 3.624 3.960 -0.038 0.000 0.222 54 G C 0.673 175.642 174.900 0.116 0.000 1.364 54 G CA -0.022 45.173 45.100 0.158 0.000 0.866 54 G HN 0.894 nan 8.290 nan 0.000 0.555 55 I N -0.359 120.262 120.570 0.086 0.000 2.423 55 I HA -0.027 4.120 4.170 -0.038 0.000 0.254 55 I C 1.963 178.098 176.117 0.030 0.000 1.151 55 I CA 1.636 62.967 61.300 0.052 0.000 1.421 55 I CB -0.136 37.864 38.000 0.000 0.000 1.079 55 I HN 0.378 nan 8.210 nan 0.000 0.431 56 L N 0.502 121.762 121.223 0.062 0.000 2.857 56 L HA 0.188 4.505 4.340 -0.038 0.000 0.249 56 L C 0.057 177.108 176.870 0.302 0.000 1.172 56 L CA -0.180 54.717 54.840 0.095 0.000 0.980 56 L CB 0.191 42.281 42.059 0.050 0.000 1.299 56 L HN 0.196 nan 8.230 nan 0.000 0.535 57 Q N 1.216 121.149 119.800 0.221 0.000 2.431 57 Q HA -0.190 4.128 4.340 -0.038 0.000 0.344 57 Q C -0.163 175.999 176.000 0.269 0.000 1.384 57 Q CA 1.005 56.942 55.803 0.222 0.000 0.984 57 Q CB -1.588 27.266 28.738 0.193 0.000 1.204 57 Q HN 0.509 nan 8.270 nan 0.000 0.392 58 I N 1.107 121.848 120.570 0.285 0.000 2.496 58 I HA 0.060 4.208 4.170 -0.038 0.000 0.285 58 I C 1.287 177.619 176.117 0.357 0.000 1.080 58 I CA -0.028 61.439 61.300 0.278 0.000 1.404 58 I CB 0.562 38.702 38.000 0.234 0.000 1.403 58 I HN 0.170 nan 8.210 nan 0.000 0.539 59 N N 3.946 122.898 118.700 0.420 0.000 2.514 59 N HA 0.005 4.722 4.740 -0.038 0.000 0.277 59 N C 0.955 176.676 175.510 0.352 0.000 1.126 59 N CA -0.060 53.220 53.050 0.384 0.000 0.978 59 N CB 1.277 39.995 38.487 0.386 0.000 1.106 59 N HN 0.703 nan 8.380 nan 0.000 0.461 60 S N 3.215 119.069 115.700 0.257 0.000 2.561 60 S HA -0.040 4.407 4.470 -0.038 0.000 0.225 60 S C 1.636 176.216 174.600 -0.034 0.000 0.977 60 S CA 0.224 58.523 58.200 0.166 0.000 0.926 60 S CB 0.078 63.433 63.200 0.258 0.000 0.769 60 S HN 0.695 nan 8.310 nan 0.000 0.533 61 R N -0.339 120.054 120.500 -0.178 0.000 2.100 61 R HA 0.095 4.412 4.340 -0.038 0.000 0.220 61 R C 1.192 177.073 176.300 -0.698 0.000 1.091 61 R CA 1.212 57.001 56.100 -0.518 0.000 0.986 61 R CB -0.058 29.766 30.300 -0.793 0.000 0.888 61 R HN 0.605 nan 8.270 nan 0.000 0.444 62 W N -1.947 119.153 121.300 -0.333 0.000 2.777 62 W HA 0.231 4.867 4.660 -0.038 0.000 0.260 62 W C 1.299 177.347 176.519 -0.785 0.000 1.194 62 W CA -0.634 56.277 57.345 -0.725 0.000 1.447 62 W CB -0.226 28.473 29.460 -1.268 0.000 1.009 62 W HN 0.013 nan 8.180 nan 0.000 0.613 63 W N 0.036 121.462 121.300 0.211 0.000 2.699 63 W HA 0.218 4.856 4.660 -0.036 0.000 0.267 63 W C 0.906 177.466 176.519 0.068 0.000 1.182 63 W CA 0.191 57.612 57.345 0.127 0.000 1.453 63 W CB -0.514 29.014 29.460 0.114 0.000 1.054 63 W HN -0.316 nan 8.180 nan 0.000 0.595 64 c N -0.145 118.597 118.600 0.236 0.000 2.848 64 c HA 0.703 5.251 4.570 -0.038 0.000 0.317 64 c C -0.493 173.612 174.090 0.025 0.000 1.260 64 c CA -1.298 55.094 56.329 0.105 0.000 1.656 64 c CB 0.945 43.490 42.510 0.058 0.000 2.174 64 c HN 0.211 nan 8.230 nan 0.000 0.479 65 N N 0.728 119.415 118.700 -0.022 0.000 2.424 65 N HA 0.465 5.182 4.740 -0.038 0.000 0.271 65 N C -0.008 175.458 175.510 -0.073 0.000 0.985 65 N CA -0.136 52.891 53.050 -0.039 0.000 0.921 65 N CB 1.093 39.562 38.487 -0.030 0.000 1.149 65 N HN 0.855 nan 8.380 nan 0.000 0.492 66 D N 2.137 122.508 120.400 -0.048 0.000 2.469 66 D HA 0.194 4.812 4.640 -0.038 0.000 0.213 66 D C 1.107 177.403 176.300 -0.007 0.000 1.135 66 D CA 0.188 54.162 54.000 -0.044 0.000 0.834 66 D CB -0.348 40.467 40.800 0.025 0.000 1.009 66 D HN 0.703 nan 8.370 nan 0.000 0.507 67 G N 2.101 110.892 108.800 -0.014 0.000 2.196 67 G HA2 -0.405 3.532 3.960 -0.038 0.000 0.268 67 G HA3 -0.405 3.532 3.960 -0.038 0.000 0.268 67 G C 0.984 175.880 174.900 -0.006 0.000 0.975 67 G CA 0.679 45.771 45.100 -0.013 0.000 0.648 67 G HN 0.650 nan 8.290 nan 0.000 0.538 68 R N -0.879 119.624 120.500 0.005 0.000 2.572 68 R HA 0.372 4.690 4.340 -0.038 0.000 0.370 68 R C -0.298 175.998 176.300 -0.007 0.000 1.005 68 R CA 0.271 56.373 56.100 0.004 0.000 1.146 68 R CB 0.203 30.515 30.300 0.021 0.000 1.390 68 R HN 0.195 nan 8.270 nan 0.000 0.553 69 T N 4.315 118.856 114.554 -0.021 0.000 2.758 69 T HA 0.367 4.695 4.350 -0.038 0.000 0.285 69 T C -2.561 172.088 174.700 -0.085 0.000 0.981 69 T CA -1.568 60.502 62.100 -0.050 0.000 0.965 69 T CB 1.945 70.782 68.868 -0.053 0.000 0.927 69 T HN 0.092 nan 8.240 nan 0.000 0.448 70 P HA 0.269 nan 4.420 nan 0.000 0.275 70 P C 0.809 178.015 177.300 -0.158 0.000 1.227 70 P CA 0.138 63.177 63.100 -0.102 0.000 0.781 70 P CB 0.721 32.372 31.700 -0.083 0.000 0.906 71 G N 1.802 110.511 108.800 -0.152 0.000 2.160 71 G HA2 -0.226 3.711 3.960 -0.038 0.000 0.251 71 G HA3 -0.226 3.711 3.960 -0.038 0.000 0.251 71 G C 0.240 174.976 174.900 -0.274 0.000 1.008 71 G CA -0.011 44.966 45.100 -0.204 0.000 0.724 71 G HN 0.602 nan 8.290 nan 0.000 0.514 72 S N -0.808 114.765 115.700 -0.211 0.000 2.549 72 S HA 0.368 4.815 4.470 -0.038 0.000 0.286 72 S C 1.459 175.958 174.600 -0.168 0.000 1.314 72 S CA 0.173 58.247 58.200 -0.209 0.000 1.062 72 S CB 1.247 64.371 63.200 -0.127 0.000 0.865 72 S HN 0.528 nan 8.310 nan 0.000 0.498 73 R N 1.519 121.914 120.500 -0.174 0.000 2.344 73 R HA 0.165 4.482 4.340 -0.038 0.000 0.209 73 R C 0.078 176.344 176.300 -0.057 0.000 0.886 73 R CA -0.124 55.917 56.100 -0.099 0.000 1.040 73 R CB -0.076 30.183 30.300 -0.069 0.000 1.114 73 R HN 0.691 nan 8.270 nan 0.000 0.547 74 N N 1.629 120.297 118.700 -0.052 0.000 2.686 74 N HA -0.189 4.528 4.740 -0.038 0.000 0.261 74 N C 0.197 175.741 175.510 0.056 0.000 1.001 74 N CA 0.200 53.258 53.050 0.013 0.000 0.764 74 N CB -0.986 37.505 38.487 0.006 0.000 0.898 74 N HN 0.290 nan 8.380 nan 0.000 0.544 75 L N -1.430 119.833 121.223 0.067 0.000 2.362 75 L HA -0.110 4.208 4.340 -0.038 0.000 0.219 75 L C 1.931 178.954 176.870 0.256 0.000 1.134 75 L CA 0.850 55.774 54.840 0.140 0.000 0.807 75 L CB -0.164 41.940 42.059 0.074 0.000 0.927 75 L HN 0.504 nan 8.230 nan 0.000 0.447 76 c N -0.559 118.217 118.600 0.293 0.000 2.696 76 c HA 0.140 4.687 4.570 -0.038 0.000 0.264 76 c C 1.312 175.477 174.090 0.125 0.000 1.288 76 c CA -0.460 56.003 56.329 0.224 0.000 1.717 76 c CB -1.504 41.147 42.510 0.235 0.000 1.893 76 c HN 0.732 nan 8.230 nan 0.000 0.577 77 N N 0.396 119.158 118.700 0.103 0.000 2.696 77 N HA -0.223 4.494 4.740 -0.038 0.000 0.256 77 N C -1.032 174.504 175.510 0.043 0.000 1.031 77 N CA 0.606 53.691 53.050 0.059 0.000 0.730 77 N CB -1.009 37.509 38.487 0.050 0.000 0.894 77 N HN 0.543 nan 8.380 nan 0.000 0.544 78 I N 0.110 120.704 120.570 0.039 0.000 2.841 78 I HA 0.568 4.715 4.170 -0.038 0.000 0.298 78 I C -2.467 173.644 176.117 -0.009 0.000 1.304 78 I CA -1.989 59.320 61.300 0.016 0.000 1.019 78 I CB 2.103 40.116 38.000 0.022 0.000 1.282 78 I HN -0.043 nan 8.210 nan 0.000 0.432 79 P HA 0.153 nan 4.420 nan 0.000 0.275 79 P C 0.479 177.701 177.300 -0.129 0.000 1.227 79 P CA -0.038 63.019 63.100 -0.072 0.000 0.781 79 P CB 0.980 32.644 31.700 -0.060 0.000 0.906 80 c N 1.656 120.111 118.600 -0.243 0.000 2.419 80 c HA -0.119 4.428 4.570 -0.038 0.000 0.281 80 c C 2.958 176.785 174.090 -0.438 0.000 1.336 80 c CA 1.685 57.727 56.329 -0.479 0.000 1.770 80 c CB -1.876 39.981 42.510 -1.087 0.000 1.929 80 c HN 0.713 nan 8.230 nan 0.000 0.509 81 S N 1.921 117.453 115.700 -0.280 0.000 2.419 81 S HA -0.115 4.333 4.470 -0.038 0.000 0.235 81 S C 1.891 176.448 174.600 -0.071 0.000 1.019 81 S CA 1.339 59.455 58.200 -0.140 0.000 0.982 81 S CB -0.482 62.672 63.200 -0.077 0.000 0.789 81 S HN 0.648 nan 8.310 nan 0.000 0.490 82 A N 1.411 124.189 122.820 -0.069 0.000 2.121 82 A HA 0.298 4.595 4.320 -0.038 0.000 0.218 82 A C 2.046 179.621 177.584 -0.015 0.000 1.154 82 A CA 0.774 52.793 52.037 -0.031 0.000 0.679 82 A CB -0.651 18.333 19.000 -0.027 0.000 0.795 82 A HN 0.587 nan 8.150 nan 0.000 0.458 83 L N -0.886 120.324 121.223 -0.021 0.000 2.591 83 L HA 0.152 4.469 4.340 -0.038 0.000 0.228 83 L C 0.840 177.751 176.870 0.069 0.000 1.133 83 L CA 0.145 55.001 54.840 0.026 0.000 0.880 83 L CB -0.073 42.019 42.059 0.054 0.000 1.033 83 L HN 0.305 nan 8.230 nan 0.000 0.450 84 L N -1.011 120.250 121.223 0.063 0.000 2.928 84 L HA 0.198 4.515 4.340 -0.038 0.000 0.246 84 L C 0.859 177.770 176.870 0.069 0.000 1.239 84 L CA -0.105 54.790 54.840 0.092 0.000 1.035 84 L CB 0.384 42.511 42.059 0.112 0.000 1.360 84 L HN 0.051 nan 8.230 nan 0.000 0.529 85 S N -1.169 114.564 115.700 0.055 0.000 2.632 85 S HA 0.218 4.665 4.470 -0.038 0.000 0.271 85 S C 1.328 175.975 174.600 0.078 0.000 1.260 85 S CA -0.436 57.794 58.200 0.050 0.000 1.010 85 S CB 1.634 64.854 63.200 0.033 0.000 0.965 85 S HN 0.223 nan 8.310 nan 0.000 0.534 86 S N 1.533 117.275 115.700 0.070 0.000 2.481 86 S HA 0.014 4.461 4.470 -0.038 0.000 0.231 86 S C 0.407 175.099 174.600 0.153 0.000 0.996 86 S CA 0.291 58.546 58.200 0.092 0.000 0.942 86 S CB -0.194 63.016 63.200 0.017 0.000 0.768 86 S HN 0.782 nan 8.310 nan 0.000 0.520 87 D N 1.747 122.207 120.400 0.100 0.000 2.295 87 D HA 0.126 4.743 4.640 -0.038 0.000 0.248 87 D C 0.986 177.305 176.300 0.032 0.000 1.154 87 D CA -0.382 53.672 54.000 0.091 0.000 0.857 87 D CB 0.778 41.612 40.800 0.058 0.000 1.117 87 D HN 0.305 nan 8.370 nan 0.000 0.468 88 I N 0.992 121.538 120.570 -0.041 0.000 3.564 88 I HA -0.027 4.121 4.170 -0.038 0.000 0.294 88 I C 1.265 177.185 176.117 -0.327 0.000 1.289 88 I CA -0.176 61.003 61.300 -0.202 0.000 1.325 88 I CB -0.158 37.627 38.000 -0.359 0.000 1.039 88 I HN 0.098 nan 8.210 nan 0.000 0.474 89 T N 2.064 116.455 114.554 -0.272 0.000 2.624 89 T HA -0.263 4.064 4.350 -0.038 0.000 0.268 89 T C 2.166 176.781 174.700 -0.143 0.000 1.041 89 T CA 2.279 64.251 62.100 -0.214 0.000 1.159 89 T CB -0.362 68.520 68.868 0.025 0.000 0.863 89 T HN 0.651 nan 8.240 nan 0.000 0.434 90 A N 0.826 123.596 122.820 -0.083 0.000 1.902 90 A HA -0.108 4.189 4.320 -0.038 0.000 0.217 90 A C 2.586 180.128 177.584 -0.070 0.000 1.181 90 A CA 2.227 54.231 52.037 -0.055 0.000 0.623 90 A CB -1.078 17.906 19.000 -0.027 0.000 0.818 90 A HN 0.466 nan 8.150 nan 0.000 0.443 91 S N -0.759 114.888 115.700 -0.089 0.000 2.368 91 S HA -0.117 4.330 4.470 -0.038 0.000 0.224 91 S C 1.914 176.430 174.600 -0.139 0.000 1.029 91 S CA 1.582 59.735 58.200 -0.078 0.000 0.988 91 S CB -0.477 62.677 63.200 -0.076 0.000 0.838 91 S HN 0.292 nan 8.310 nan 0.000 0.462 92 V N 2.986 122.753 119.914 -0.244 0.000 2.295 92 V HA -0.146 3.951 4.120 -0.038 0.000 0.246 92 V C 2.405 178.334 176.094 -0.276 0.000 1.049 92 V CA 1.930 64.030 62.300 -0.332 0.000 1.024 92 V CB -0.860 30.702 31.823 -0.436 0.000 0.648 92 V HN 0.514 nan 8.190 nan 0.000 0.447 93 N N -0.554 118.033 118.700 -0.188 0.000 2.166 93 N HA -0.189 4.528 4.740 -0.038 0.000 0.186 93 N C 1.872 177.319 175.510 -0.105 0.000 1.019 93 N CA 1.819 54.786 53.050 -0.139 0.000 0.856 93 N CB -0.702 37.741 38.487 -0.073 0.000 0.993 93 N HN 0.580 nan 8.380 nan 0.000 0.426 94 c N 0.990 119.545 118.600 -0.075 0.000 2.457 94 c HA 0.215 4.763 4.570 -0.038 0.000 0.278 94 c C 2.800 176.835 174.090 -0.091 0.000 1.309 94 c CA 0.827 57.129 56.329 -0.044 0.000 1.735 94 c CB -1.158 41.354 42.510 0.004 0.000 1.992 94 c HN 0.451 nan 8.230 nan 0.000 0.493 95 A N 0.428 123.214 122.820 -0.056 0.000 1.940 95 A HA -0.192 4.105 4.320 -0.038 0.000 0.219 95 A C 2.204 179.814 177.584 0.044 0.000 1.176 95 A CA 1.843 53.936 52.037 0.093 0.000 0.631 95 A CB -0.596 18.447 19.000 0.071 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.446 96 K N -0.285 120.016 120.400 -0.165 0.000 2.147 96 K HA -0.123 4.174 4.320 -0.038 0.000 0.205 96 K C 1.978 178.622 176.600 0.072 0.000 1.049 96 K CA 1.567 57.739 56.287 -0.193 0.000 0.936 96 K CB -0.117 32.072 32.500 -0.518 0.000 0.722 96 K HN 0.468 nan 8.250 nan 0.000 0.446 97 K N 0.530 120.928 120.400 -0.004 0.000 2.103 97 K HA -0.010 4.287 4.320 -0.038 0.000 0.204 97 K C 2.053 178.612 176.600 -0.068 0.000 1.052 97 K CA 0.908 57.212 56.287 0.028 0.000 0.945 97 K CB -0.008 32.523 32.500 0.052 0.000 0.722 97 K HN 0.076 nan 8.250 nan 0.000 0.443 98 I N 1.295 121.674 120.570 -0.318 0.000 2.179 98 I HA -0.247 3.900 4.170 -0.038 0.000 0.242 98 I C 2.277 178.248 176.117 -0.243 0.000 1.088 98 I CA 1.165 62.069 61.300 -0.661 0.000 1.357 98 I CB -0.425 36.945 38.000 -1.051 0.000 1.051 98 I HN 0.004 nan 8.210 nan 0.000 0.409 99 V N -1.544 118.389 119.914 0.032 0.000 2.913 99 V HA -0.098 3.999 4.120 -0.038 0.000 0.260 99 V C 2.064 178.250 176.094 0.153 0.000 1.098 99 V CA 1.635 64.026 62.300 0.152 0.000 1.121 99 V CB -0.929 31.142 31.823 0.414 0.000 0.714 99 V HN 0.509 nan 8.190 nan 0.000 0.487 100 S N -0.932 114.857 115.700 0.149 0.000 2.575 100 S HA 0.033 4.481 4.470 -0.038 0.000 0.215 100 S C 1.328 175.979 174.600 0.086 0.000 0.966 100 S CA 0.565 58.840 58.200 0.124 0.000 0.911 100 S CB -0.047 63.242 63.200 0.148 0.000 0.780 100 S HN 0.596 nan 8.310 nan 0.000 0.514 101 D N 1.872 122.314 120.400 0.070 0.000 2.144 101 D HA 0.125 4.743 4.640 -0.038 0.000 0.200 101 D C 1.557 177.888 176.300 0.051 0.000 0.978 101 D CA 1.840 55.892 54.000 0.087 0.000 0.833 101 D CB -0.314 40.567 40.800 0.135 0.000 0.961 101 D HN 0.573 nan 8.370 nan 0.000 0.470 102 G N -0.604 108.217 108.800 0.035 0.000 2.935 102 G HA2 -0.195 3.742 3.960 -0.038 0.000 0.213 102 G HA3 -0.195 3.742 3.960 -0.038 0.000 0.213 102 G C 0.588 175.500 174.900 0.021 0.000 0.984 102 G CA 0.074 45.189 45.100 0.025 0.000 0.790 102 G HN 0.348 nan 8.290 nan 0.000 0.538 103 N N 0.318 119.023 118.700 0.008 0.000 2.291 103 N HA 0.408 5.126 4.740 -0.038 0.000 0.244 103 N C 1.416 176.936 175.510 0.017 0.000 1.216 103 N CA 0.761 53.818 53.050 0.011 0.000 0.879 103 N CB 0.612 39.088 38.487 -0.018 0.000 1.167 103 N HN 0.868 nan 8.380 nan 0.000 0.515 104 G N 1.689 110.514 108.800 0.041 0.000 2.594 104 G HA2 -0.360 3.577 3.960 -0.038 0.000 0.297 104 G HA3 -0.360 3.577 3.960 -0.038 0.000 0.297 104 G C 0.546 175.301 174.900 -0.242 0.000 1.273 104 G CA 0.290 45.418 45.100 0.047 0.000 0.974 104 G HN 0.287 nan 8.290 nan 0.000 0.552 105 M N 1.600 120.764 119.600 -0.726 0.000 2.628 105 M HA 0.074 4.532 4.480 -0.038 0.000 0.232 105 M C 1.813 177.897 176.300 -0.360 0.000 1.128 105 M CA 0.199 54.956 55.300 -0.905 0.000 1.040 105 M CB -0.268 30.911 32.600 -2.368 0.000 1.608 105 M HN 0.436 nan 8.290 nan 0.000 0.507 106 N N 1.087 119.730 118.700 -0.094 0.000 2.520 106 N HA -0.050 4.668 4.740 -0.038 0.000 0.185 106 N C 1.573 177.098 175.510 0.025 0.000 1.068 106 N CA 0.799 53.945 53.050 0.160 0.000 0.911 106 N CB 0.055 38.629 38.487 0.145 0.000 0.961 106 N HN 0.363 nan 8.380 nan 0.000 0.446 107 A N -0.072 122.638 122.820 -0.183 0.000 2.067 107 A HA -0.089 4.208 4.320 -0.038 0.000 0.219 107 A C 0.577 177.887 177.584 -0.456 0.000 1.158 107 A CA 0.467 52.253 52.037 -0.418 0.000 0.661 107 A CB -0.147 18.360 19.000 -0.821 0.000 0.801 107 A HN 0.263 nan 8.150 nan 0.000 0.452 108 W N 0.293 121.577 121.300 -0.028 0.000 2.283 108 W HA 0.392 5.032 4.660 -0.034 0.000 0.317 108 W C 0.627 177.213 176.519 0.112 0.000 1.042 108 W CA -0.950 56.413 57.345 0.030 0.000 1.348 108 W CB 0.986 30.437 29.460 -0.016 0.000 1.216 108 W HN -0.019 nan 8.180 nan 0.000 0.404 109 V N 3.677 123.724 119.914 0.220 0.000 2.282 109 V HA -0.356 3.741 4.120 -0.038 0.000 0.249 109 V C 2.351 178.534 176.094 0.149 0.000 1.057 109 V CA 2.756 65.148 62.300 0.153 0.000 1.032 109 V CB -1.164 30.718 31.823 0.098 0.000 0.645 109 V HN 0.683 nan 8.190 nan 0.000 0.447 110 A N -1.016 121.914 122.820 0.182 0.000 1.940 110 A HA -0.286 4.011 4.320 -0.038 0.000 0.219 110 A C 1.949 179.596 177.584 0.105 0.000 1.176 110 A CA 2.017 54.130 52.037 0.127 0.000 0.631 110 A CB -0.872 18.238 19.000 0.183 0.000 0.814 110 A HN 0.773 nan 8.150 nan 0.000 0.446 111 W N 1.643 122.964 121.300 0.035 0.000 2.379 111 W HA -0.219 4.418 4.660 -0.039 0.000 0.307 111 W C 2.503 178.999 176.519 -0.038 0.000 1.200 111 W CA 2.111 59.438 57.345 -0.030 0.000 1.297 111 W CB -0.132 29.288 29.460 -0.067 0.000 1.140 111 W HN 0.420 nan 8.180 nan 0.000 0.507 112 R N -0.031 120.494 120.500 0.041 0.000 2.115 112 R HA -0.047 4.270 4.340 -0.038 0.000 0.230 112 R C 1.660 177.795 176.300 -0.275 0.000 1.111 112 R CA 1.920 57.886 56.100 -0.223 0.000 0.976 112 R CB -1.274 29.079 30.300 0.088 0.000 0.870 112 R HN 0.336 nan 8.270 nan 0.000 0.445 113 N N -0.307 118.284 118.700 -0.182 0.000 2.290 113 N HA 0.028 4.745 4.740 -0.038 0.000 0.179 113 N C 1.357 176.694 175.510 -0.288 0.000 1.016 113 N CA 0.390 53.325 53.050 -0.193 0.000 0.871 113 N CB 0.221 38.629 38.487 -0.131 0.000 0.987 113 N HN 0.126 nan 8.380 nan 0.000 0.431 114 R N -0.560 119.711 120.500 -0.383 0.000 2.344 114 R HA 0.285 4.603 4.340 -0.038 0.000 0.209 114 R C 1.103 177.161 176.300 -0.404 0.000 0.886 114 R CA 0.248 56.028 56.100 -0.532 0.000 1.040 114 R CB -0.157 29.467 30.300 -1.127 0.000 1.114 114 R HN 0.283 nan 8.270 nan 0.000 0.547 115 c N 0.563 118.895 118.600 -0.447 0.000 2.478 115 c HA 0.239 4.786 4.570 -0.038 0.000 0.397 115 c C 1.242 175.000 174.090 -0.553 0.000 1.360 115 c CA -0.549 55.537 56.329 -0.404 0.000 2.191 115 c CB 0.202 42.464 42.510 -0.413 0.000 2.654 115 c HN 0.261 nan 8.230 nan 0.000 0.548 116 K N 1.223 120.992 120.400 -1.052 0.000 2.491 116 K HA 0.291 4.588 4.320 -0.038 0.000 0.279 116 K C 1.175 177.564 176.600 -0.351 0.000 1.026 116 K CA 1.290 57.064 56.287 -0.855 0.000 1.070 116 K CB -0.171 31.687 32.500 -1.069 0.000 0.887 116 K HN 0.655 nan 8.250 nan 0.000 0.481 117 G N 2.403 111.103 108.800 -0.166 0.000 2.225 117 G HA2 -0.322 3.616 3.960 -0.038 0.000 0.254 117 G HA3 -0.322 3.616 3.960 -0.038 0.000 0.254 117 G C 0.263 175.136 174.900 -0.045 0.000 0.988 117 G CA 0.668 45.720 45.100 -0.080 0.000 0.625 117 G HN 0.883 nan 8.290 nan 0.000 0.527 118 T N -1.973 112.556 114.554 -0.042 0.000 2.849 118 T HA 0.524 4.852 4.350 -0.038 0.000 0.276 118 T C 0.049 174.789 174.700 0.065 0.000 0.971 118 T CA 0.371 62.480 62.100 0.014 0.000 0.949 118 T CB 1.791 70.684 68.868 0.042 0.000 1.093 118 T HN 0.123 nan 8.240 nan 0.000 0.545 119 D N 0.879 121.322 120.400 0.073 0.000 2.551 119 D HA 0.151 4.768 4.640 -0.038 0.000 0.223 119 D C 1.572 177.960 176.300 0.146 0.000 1.144 119 D CA -0.329 53.718 54.000 0.079 0.000 1.025 119 D CB -0.468 40.350 40.800 0.031 0.000 1.085 119 D HN 0.517 nan 8.370 nan 0.000 0.506 120 V N 1.237 121.287 119.914 0.227 0.000 2.867 120 V HA -0.223 3.874 4.120 -0.038 0.000 0.260 120 V C 1.964 178.279 176.094 0.369 0.000 1.099 120 V CA 1.560 64.106 62.300 0.409 0.000 1.122 120 V CB -0.902 31.125 31.823 0.340 0.000 0.708 120 V HN 0.482 nan 8.190 nan 0.000 0.490 121 Q N 0.785 120.706 119.800 0.203 0.000 2.291 121 Q HA -0.075 4.242 4.340 -0.038 0.000 0.206 121 Q C 2.189 178.247 176.000 0.096 0.000 0.976 121 Q CA 1.479 57.373 55.803 0.151 0.000 0.875 121 Q CB -0.380 28.416 28.738 0.097 0.000 0.927 121 Q HN 0.766 nan 8.270 nan 0.000 0.450 122 A N -0.127 122.700 122.820 0.012 0.000 2.024 122 A HA -0.180 4.117 4.320 -0.038 0.000 0.220 122 A C 1.284 178.737 177.584 -0.218 0.000 1.164 122 A CA 1.131 53.073 52.037 -0.158 0.000 0.643 122 A CB -0.990 17.826 19.000 -0.307 0.000 0.806 122 A HN 0.677 nan 8.150 nan 0.000 0.451 123 W N 0.097 121.449 121.300 0.086 0.000 2.525 123 W HA 0.064 4.737 4.660 0.022 0.000 0.259 123 W C 1.715 178.278 176.519 0.074 0.000 1.253 123 W CA 0.895 58.298 57.345 0.097 0.000 1.262 123 W CB -0.171 29.366 29.460 0.128 0.000 1.122 123 W HN 0.520 nan 8.180 nan 0.000 0.607 124 I N -2.647 118.049 120.570 0.210 0.000 4.082 124 I HA 0.329 4.476 4.170 -0.038 0.000 0.337 124 I C 0.774 176.936 176.117 0.075 0.000 1.352 124 I CA -0.461 60.923 61.300 0.141 0.000 1.097 124 I CB -0.265 37.818 38.000 0.139 0.000 1.048 124 I HN -0.342 nan 8.210 nan 0.000 0.393 125 R N 2.157 122.683 120.500 0.044 0.000 2.543 125 R HA 0.366 4.683 4.340 -0.038 0.000 0.277 125 R C 1.158 177.465 176.300 0.011 0.000 1.074 125 R CA 0.855 56.965 56.100 0.017 0.000 1.076 125 R CB 0.544 30.838 30.300 -0.009 0.000 0.993 125 R HN 0.493 nan 8.270 nan 0.000 0.459 126 G N 1.033 109.839 108.800 0.010 0.000 2.199 126 G HA2 -0.291 3.646 3.960 -0.038 0.000 0.254 126 G HA3 -0.291 3.646 3.960 -0.038 0.000 0.254 126 G C 0.106 175.015 174.900 0.015 0.000 0.982 126 G CA -0.017 45.088 45.100 0.008 0.000 0.632 126 G HN 0.621 nan 8.290 nan 0.000 0.529 127 c N 0.495 119.109 118.600 0.024 0.000 2.370 127 c HA 0.731 5.279 4.570 -0.038 0.000 0.354 127 c C 0.990 175.092 174.090 0.021 0.000 1.218 127 c CA -0.784 55.560 56.329 0.025 0.000 2.154 127 c CB 1.264 43.795 42.510 0.035 0.000 2.391 127 c HN 0.560 nan 8.230 nan 0.000 0.540 128 R N 2.471 122.982 120.500 0.017 0.000 2.230 128 R HA 0.628 4.945 4.340 -0.038 0.000 0.337 128 R C -1.022 175.287 176.300 0.016 0.000 1.063 128 R CA -0.112 55.997 56.100 0.015 0.000 0.935 128 R CB -0.039 30.267 30.300 0.010 0.000 1.121 128 R HN 0.740 nan 8.270 nan 0.000 0.486 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.317 4.340 -0.038 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.075 42.059 0.026 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502