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 1uuz_1_D 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 0.000 176.627 176.600 0.045 0.000 0.988 1 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 1 K CB 0.000 32.418 32.500 -0.136 0.000 1.064 2 V N 5.340 125.269 119.914 0.024 0.000 2.328 2 V HA 0.413 4.533 4.120 -0.001 0.000 0.278 2 V C -0.252 175.911 176.094 0.115 0.000 1.021 2 V CA -0.594 61.790 62.300 0.139 0.000 0.838 2 V CB 0.330 32.223 31.823 0.116 0.000 0.999 2 V HN 0.562 nan 8.190 nan 0.000 0.447 3 F N 2.644 122.648 119.950 0.090 0.000 2.450 3 F HA 0.503 5.028 4.527 -0.003 0.000 0.339 3 F C 1.375 177.176 175.800 0.001 0.000 1.146 3 F CA 0.650 58.647 58.000 -0.004 0.000 1.267 3 F CB 0.696 39.619 39.000 -0.128 0.000 1.178 3 F HN 0.540 nan 8.300 nan 0.000 0.585 4 G N 1.886 110.773 108.800 0.145 0.000 2.507 4 G HA2 0.211 4.170 3.960 -0.001 0.000 0.271 4 G HA3 0.211 4.170 3.960 -0.001 0.000 0.271 4 G C 0.770 175.659 174.900 -0.019 0.000 1.189 4 G CA -0.581 44.578 45.100 0.098 0.000 0.859 4 G HN 0.785 nan 8.290 nan 0.000 0.542 5 R N 0.266 120.774 120.500 0.013 0.000 2.082 5 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 5 R C 2.409 178.649 176.300 -0.099 0.000 1.136 5 R CA 2.291 58.331 56.100 -0.101 0.000 0.935 5 R CB -0.698 29.724 30.300 0.204 0.000 0.842 5 R HN 0.550 nan 8.270 nan 0.000 0.430 6 c N 0.699 119.301 118.600 0.003 0.000 2.440 6 c HA -0.052 4.517 4.570 -0.001 0.000 0.278 6 c C 2.566 176.658 174.090 0.003 0.000 1.295 6 c CA 0.928 57.264 56.329 0.011 0.000 1.738 6 c CB -0.872 41.657 42.510 0.031 0.000 1.987 6 c HN 0.681 nan 8.230 nan 0.000 0.492 7 E N 0.689 120.906 120.200 0.028 0.000 2.085 7 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 7 E C 2.033 178.695 176.600 0.103 0.000 0.994 7 E CA 1.349 57.807 56.400 0.096 0.000 0.801 7 E CB -0.216 29.573 29.700 0.148 0.000 0.743 7 E HN 0.519 nan 8.360 nan 0.000 0.453 8 L N 0.890 122.091 121.223 -0.036 0.000 2.027 8 L HA -0.019 4.320 4.340 -0.001 0.000 0.206 8 L C 2.368 179.086 176.870 -0.253 0.000 1.074 8 L CA 2.151 56.780 54.840 -0.352 0.000 0.745 8 L CB -0.860 40.794 42.059 -0.675 0.000 0.898 8 L HN 0.200 nan 8.230 nan 0.000 0.433 9 A N -0.191 122.531 122.820 -0.164 0.000 1.892 9 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 9 A C 2.465 180.023 177.584 -0.043 0.000 1.188 9 A CA 2.368 54.362 52.037 -0.071 0.000 0.631 9 A CB -1.344 17.655 19.000 -0.002 0.000 0.822 9 A HN 0.612 nan 8.150 nan 0.000 0.447 10 A N -0.438 122.369 122.820 -0.021 0.000 1.902 10 A HA 0.170 4.489 4.320 -0.001 0.000 0.217 10 A C 2.525 180.115 177.584 0.009 0.000 1.181 10 A CA 2.176 54.216 52.037 0.005 0.000 0.623 10 A CB -1.037 17.977 19.000 0.024 0.000 0.818 10 A HN 1.137 nan 8.150 nan 0.000 0.443 11 A N -0.420 122.402 122.820 0.003 0.000 1.902 11 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 11 A C 2.256 179.869 177.584 0.049 0.000 1.181 11 A CA 1.811 53.877 52.037 0.049 0.000 0.623 11 A CB -0.558 18.434 19.000 -0.014 0.000 0.818 11 A HN 0.543 nan 8.150 nan 0.000 0.443 12 M N -0.852 118.678 119.600 -0.116 0.000 2.175 12 M HA -0.126 4.353 4.480 -0.001 0.000 0.264 12 M C 2.250 178.493 176.300 -0.094 0.000 1.063 12 M CA 1.893 57.087 55.300 -0.177 0.000 1.119 12 M CB -0.330 32.122 32.600 -0.246 0.000 1.377 12 M HN 0.472 nan 8.290 nan 0.000 0.415 13 K N 0.803 121.176 120.400 -0.045 0.000 2.057 13 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 13 K C 2.049 178.633 176.600 -0.026 0.000 1.050 13 K CA 1.290 57.562 56.287 -0.024 0.000 0.935 13 K CB 0.032 32.532 32.500 -0.001 0.000 0.715 13 K HN 0.248 nan 8.250 nan 0.000 0.439 14 R N -0.465 120.026 120.500 -0.016 0.000 2.105 14 R HA -0.129 4.211 4.340 -0.001 0.000 0.239 14 R C 1.476 177.667 176.300 -0.183 0.000 1.135 14 R CA 1.530 57.578 56.100 -0.087 0.000 0.967 14 R CB -0.355 29.884 30.300 -0.101 0.000 0.861 14 R HN 0.397 nan 8.270 nan 0.000 0.442 15 H N -0.872 118.123 119.070 -0.126 0.000 2.536 15 H HA 0.171 4.726 4.556 -0.002 0.000 0.276 15 H C 0.883 176.097 175.328 -0.191 0.000 1.019 15 H CA 0.586 56.538 56.048 -0.160 0.000 1.159 15 H CB 0.277 29.917 29.762 -0.205 0.000 1.373 15 H HN 0.443 nan 8.280 nan 0.000 0.584 16 G N 0.630 109.386 108.800 -0.074 0.000 2.221 16 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.265 16 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.265 16 G C 0.872 175.705 174.900 -0.111 0.000 1.041 16 G CA 0.499 45.562 45.100 -0.063 0.000 0.807 16 G HN 0.494 nan 8.290 nan 0.000 0.502 17 L N -0.571 120.520 121.223 -0.219 0.000 2.375 17 L HA 0.156 4.495 4.340 -0.001 0.000 0.215 17 L C 1.385 178.218 176.870 -0.061 0.000 1.108 17 L CA 0.301 54.899 54.840 -0.405 0.000 0.830 17 L CB 0.036 41.568 42.059 -0.877 0.000 0.959 17 L HN 0.297 nan 8.230 nan 0.000 0.457 18 D N 1.205 121.622 120.400 0.029 0.000 2.412 18 D HA -0.065 4.574 4.640 -0.001 0.000 0.257 18 D C 0.543 176.956 176.300 0.189 0.000 1.217 18 D CA 0.509 54.595 54.000 0.143 0.000 0.897 18 D CB 0.178 41.032 40.800 0.089 0.000 1.132 18 D HN 0.094 nan 8.370 nan 0.000 0.493 19 N N 2.141 120.998 118.700 0.261 0.000 2.878 19 N HA -0.303 4.436 4.740 -0.001 0.000 0.247 19 N C -0.642 175.009 175.510 0.236 0.000 1.021 19 N CA 0.372 53.547 53.050 0.208 0.000 0.873 19 N CB -1.937 36.618 38.487 0.115 0.000 1.128 19 N HN 0.543 nan 8.380 nan 0.000 0.571 20 Y N 2.714 123.147 120.300 0.222 0.000 2.544 20 Y HA 0.086 4.636 4.550 -0.000 0.000 0.330 20 Y C 1.358 177.443 175.900 0.308 0.000 1.136 20 Y CA 0.545 58.761 58.100 0.195 0.000 1.417 20 Y CB 0.461 38.986 38.460 0.108 0.000 1.229 20 Y HN 0.035 nan 8.280 nan 0.000 0.532 21 R N 3.612 123.958 120.500 -0.258 0.000 3.875 21 R HA -0.206 4.133 4.340 -0.001 0.000 0.321 21 R C 0.968 177.253 176.300 -0.024 0.000 1.196 21 R CA 1.034 57.085 56.100 -0.083 0.000 0.868 21 R CB -2.224 28.180 30.300 0.173 0.000 1.333 21 R HN 1.495 nan 8.270 nan 0.000 0.522 22 G N -1.593 107.176 108.800 -0.051 0.000 2.157 22 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.239 22 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.239 22 G C -0.275 174.465 174.900 -0.266 0.000 0.982 22 G CA 0.348 45.343 45.100 -0.174 0.000 0.650 22 G HN 0.321 nan 8.290 nan 0.000 0.527 23 Y N 2.289 122.640 120.300 0.085 0.000 2.353 23 Y HA 0.545 5.095 4.550 -0.001 0.000 0.340 23 Y C 1.152 177.154 175.900 0.170 0.000 0.972 23 Y CA -0.313 57.818 58.100 0.050 0.000 1.157 23 Y CB 1.369 39.751 38.460 -0.131 0.000 1.157 23 Y HN 0.364 nan 8.280 nan 0.000 0.495 24 S N 2.623 118.459 115.700 0.225 0.000 2.579 24 S HA 0.016 4.486 4.470 -0.001 0.000 0.275 24 S C 1.145 175.925 174.600 0.300 0.000 1.345 24 S CA -0.770 57.564 58.200 0.224 0.000 1.031 24 S CB 0.844 64.138 63.200 0.156 0.000 0.892 24 S HN 0.772 nan 8.310 nan 0.000 0.529 25 L N 3.167 124.568 121.223 0.297 0.000 2.089 25 L HA 0.000 4.339 4.340 -0.001 0.000 0.213 25 L C 2.400 179.434 176.870 0.274 0.000 1.079 25 L CA 2.478 57.512 54.840 0.323 0.000 0.758 25 L CB -1.491 40.678 42.059 0.183 0.000 0.891 25 L HN 1.019 nan 8.230 nan 0.000 0.433 26 G N -1.036 107.898 108.800 0.222 0.000 2.450 26 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.220 26 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.220 26 G C 1.503 176.489 174.900 0.144 0.000 1.130 26 G CA 0.817 46.057 45.100 0.235 0.000 0.760 26 G HN 0.482 nan 8.290 nan 0.000 0.557 27 N N 0.301 119.053 118.700 0.087 0.000 2.120 27 N HA -0.120 4.619 4.740 -0.001 0.000 0.188 27 N C 1.991 177.335 175.510 -0.277 0.000 1.024 27 N CA 1.285 54.317 53.050 -0.030 0.000 0.852 27 N CB -0.314 38.092 38.487 -0.135 0.000 1.003 27 N HN 0.602 nan 8.380 nan 0.000 0.424 28 W N 1.179 122.397 121.300 -0.137 0.000 2.381 28 W HA -0.047 4.612 4.660 -0.001 0.000 0.301 28 W C 2.370 178.749 176.519 -0.235 0.000 1.205 28 W CA 0.107 57.288 57.345 -0.273 0.000 1.285 28 W CB -0.792 28.516 29.460 -0.253 0.000 1.133 28 W HN -0.190 nan 8.180 nan 0.000 0.521 29 V N -0.296 119.647 119.914 0.048 0.000 2.358 29 V HA -0.340 3.779 4.120 -0.001 0.000 0.246 29 V C 2.219 178.166 176.094 -0.244 0.000 1.047 29 V CA 1.738 64.040 62.300 0.002 0.000 1.035 29 V CB -1.296 30.591 31.823 0.106 0.000 0.658 29 V HN 0.446 nan 8.190 nan 0.000 0.452 30 c N 0.487 118.712 118.600 -0.625 0.000 2.413 30 c HA -0.136 4.434 4.570 -0.001 0.000 0.276 30 c C 3.112 176.961 174.090 -0.402 0.000 1.236 30 c CA 0.984 56.632 56.329 -1.136 0.000 1.735 30 c CB -1.228 40.808 42.510 -0.790 0.000 2.031 30 c HN 0.585 nan 8.230 nan 0.000 0.474 31 A N 0.428 123.126 122.820 -0.203 0.000 1.883 31 A HA 0.048 4.368 4.320 -0.001 0.000 0.217 31 A C 2.496 180.011 177.584 -0.115 0.000 1.186 31 A CA 2.440 54.395 52.037 -0.136 0.000 0.624 31 A CB -1.275 17.498 19.000 -0.378 0.000 0.822 31 A HN 0.908 nan 8.150 nan 0.000 0.444 32 A N -0.512 122.247 122.820 -0.101 0.000 1.933 32 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 32 A C 2.064 179.586 177.584 -0.104 0.000 1.175 32 A CA 2.365 54.408 52.037 0.011 0.000 0.628 32 A CB -0.383 18.729 19.000 0.187 0.000 0.814 32 A HN 0.466 nan 8.150 nan 0.000 0.444 33 K N -0.635 119.561 120.400 -0.339 0.000 2.001 33 K HA -0.053 4.266 4.320 -0.001 0.000 0.208 33 K C 1.455 177.772 176.600 -0.473 0.000 1.048 33 K CA 1.715 57.522 56.287 -0.799 0.000 0.932 33 K CB -0.637 31.315 32.500 -0.914 0.000 0.715 33 K HN 0.371 nan 8.250 nan 0.000 0.437 34 F N 1.439 121.226 119.950 -0.271 0.000 2.171 34 F HA -0.103 4.423 4.527 -0.002 0.000 0.300 34 F C 2.285 178.032 175.800 -0.087 0.000 1.090 34 F CA 1.277 59.194 58.000 -0.138 0.000 1.293 34 F CB -0.095 38.844 39.000 -0.102 0.000 1.013 34 F HN 0.112 nan 8.300 nan 0.000 0.486 35 E N -0.507 119.755 120.200 0.103 0.000 2.072 35 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 35 E C 1.974 178.601 176.600 0.046 0.000 0.982 35 E CA 1.728 58.183 56.400 0.093 0.000 0.803 35 E CB -0.356 29.411 29.700 0.112 0.000 0.755 35 E HN 0.432 nan 8.360 nan 0.000 0.453 36 S N -0.990 114.707 115.700 -0.006 0.000 2.820 36 S HA 0.088 4.557 4.470 -0.001 0.000 0.265 36 S C 0.412 174.979 174.600 -0.056 0.000 1.043 36 S CA 0.287 58.487 58.200 -0.001 0.000 1.245 36 S CB 0.126 63.359 63.200 0.056 0.000 1.187 36 S HN 0.113 nan 8.310 nan 0.000 0.673 37 N N 1.246 119.821 118.700 -0.209 0.000 2.747 37 N HA -0.228 4.512 4.740 -0.001 0.000 0.249 37 N C -0.412 174.980 175.510 -0.197 0.000 1.107 37 N CA 0.946 53.786 53.050 -0.351 0.000 0.707 37 N CB -2.471 35.913 38.487 -0.173 0.000 1.054 37 N HN 0.633 nan 8.380 nan 0.000 0.555 38 F N -3.590 116.377 119.950 0.027 0.000 3.057 38 F HA -0.251 4.275 4.527 -0.002 0.000 0.287 38 F C 0.743 176.624 175.800 0.135 0.000 0.834 38 F CA 0.602 58.643 58.000 0.069 0.000 1.147 38 F CB -2.185 36.885 39.000 0.117 0.000 1.245 38 F HN 0.439 nan 8.300 nan 0.000 0.509 39 N N 1.110 119.950 118.700 0.233 0.000 2.437 39 N HA 0.207 4.946 4.740 -0.001 0.000 0.243 39 N C 1.295 176.908 175.510 0.172 0.000 1.041 39 N CA 0.769 53.928 53.050 0.182 0.000 0.940 39 N CB 1.170 39.720 38.487 0.105 0.000 1.133 39 N HN 0.287 nan 8.380 nan 0.000 0.506 40 T N 0.862 115.538 114.554 0.204 0.000 2.962 40 T HA -0.113 4.236 4.350 -0.001 0.000 0.270 40 T C 1.031 175.811 174.700 0.134 0.000 1.088 40 T CA 1.204 63.409 62.100 0.176 0.000 1.127 40 T CB 0.010 69.002 68.868 0.207 0.000 0.883 40 T HN 0.547 nan 8.240 nan 0.000 0.493 41 Q N 0.638 120.505 119.800 0.111 0.000 2.280 41 Q HA 0.514 4.853 4.340 -0.001 0.000 0.201 41 Q C 0.556 176.601 176.000 0.075 0.000 0.890 41 Q CA -0.353 55.506 55.803 0.094 0.000 0.947 41 Q CB 0.453 29.235 28.738 0.072 0.000 1.081 41 Q HN 0.669 nan 8.270 nan 0.000 0.502 42 A N 1.494 124.356 122.820 0.070 0.000 2.401 42 A HA 0.401 4.720 4.320 -0.001 0.000 0.259 42 A C 0.278 177.861 177.584 -0.001 0.000 1.103 42 A CA -0.025 52.033 52.037 0.035 0.000 0.789 42 A CB 0.278 19.302 19.000 0.039 0.000 1.035 42 A HN 0.194 nan 8.150 nan 0.000 0.491 43 T N 0.160 114.677 114.554 -0.063 0.000 2.893 43 T HA 0.596 4.945 4.350 -0.001 0.000 0.293 43 T C -0.788 173.825 174.700 -0.145 0.000 1.027 43 T CA -0.854 61.127 62.100 -0.198 0.000 0.988 43 T CB 1.400 70.062 68.868 -0.343 0.000 1.043 43 T HN 0.728 nan 8.240 nan 0.000 0.461 44 N N 1.183 119.788 118.700 -0.159 0.000 2.249 44 N HA 0.321 5.061 4.740 -0.001 0.000 0.296 44 N C -0.859 174.602 175.510 -0.083 0.000 1.051 44 N CA -0.868 52.133 53.050 -0.081 0.000 0.815 44 N CB 1.659 40.130 38.487 -0.027 0.000 1.487 44 N HN 0.503 nan 8.380 nan 0.000 0.475 45 R N 2.601 123.072 120.500 -0.049 0.000 2.248 45 R HA 0.126 4.465 4.340 -0.001 0.000 0.337 45 R C 0.163 176.462 176.300 -0.001 0.000 1.106 45 R CA -0.438 55.646 56.100 -0.027 0.000 0.959 45 R CB -0.018 30.271 30.300 -0.018 0.000 1.075 45 R HN 0.628 nan 8.270 nan 0.000 0.480 46 N N 0.830 119.539 118.700 0.014 0.000 2.354 46 N HA -0.048 4.692 4.740 -0.001 0.000 0.246 46 N C 0.828 176.359 175.510 0.034 0.000 1.285 46 N CA -0.101 52.969 53.050 0.033 0.000 0.925 46 N CB 0.737 39.258 38.487 0.056 0.000 1.174 46 N HN 0.341 nan 8.380 nan 0.000 0.478 47 T N -3.528 111.049 114.554 0.038 0.000 3.098 47 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 47 T C 0.530 175.254 174.700 0.040 0.000 1.145 47 T CA 0.849 62.970 62.100 0.035 0.000 1.092 47 T CB -0.163 68.725 68.868 0.034 0.000 0.908 47 T HN 0.494 nan 8.240 nan 0.000 0.526 48 D N 0.697 121.128 120.400 0.052 0.000 2.369 48 D HA 0.256 4.895 4.640 -0.001 0.000 0.211 48 D C 1.641 177.969 176.300 0.047 0.000 1.077 48 D CA 0.688 54.724 54.000 0.060 0.000 0.842 48 D CB 0.385 41.240 40.800 0.093 0.000 0.947 48 D HN 0.608 nan 8.370 nan 0.000 0.509 49 G N 1.187 110.010 108.800 0.037 0.000 2.175 49 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.244 49 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.244 49 G C 0.682 175.599 174.900 0.029 0.000 0.982 49 G CA 0.652 45.768 45.100 0.026 0.000 0.641 49 G HN 0.458 nan 8.290 nan 0.000 0.527 50 S N -1.046 114.682 115.700 0.046 0.000 2.667 50 S HA 0.871 5.340 4.470 -0.001 0.000 0.292 50 S C -0.168 174.469 174.600 0.061 0.000 1.108 50 S CA 0.227 58.464 58.200 0.061 0.000 0.992 50 S CB 2.017 65.265 63.200 0.081 0.000 1.269 50 S HN 0.624 nan 8.310 nan 0.000 0.528 51 T N 1.519 116.131 114.554 0.097 0.000 2.861 51 T HA 0.542 4.891 4.350 -0.001 0.000 0.287 51 T C -1.699 173.012 174.700 0.019 0.000 1.003 51 T CA -0.605 61.489 62.100 -0.011 0.000 0.977 51 T CB 1.294 70.088 68.868 -0.124 0.000 0.996 51 T HN 0.510 nan 8.240 nan 0.000 0.448 52 D N 1.623 121.970 120.400 -0.088 0.000 2.177 52 D HA 0.416 5.055 4.640 -0.001 0.000 0.247 52 D C -0.858 175.363 176.300 -0.131 0.000 1.063 52 D CA 0.010 54.031 54.000 0.034 0.000 0.867 52 D CB 1.005 41.843 40.800 0.063 0.000 1.168 52 D HN 0.439 nan 8.370 nan 0.000 0.445 53 Y N 0.249 120.614 120.300 0.108 0.000 2.409 53 Y HA 0.508 5.059 4.550 0.002 0.000 0.343 53 Y C 1.130 177.087 175.900 0.094 0.000 0.973 53 Y CA -0.413 57.743 58.100 0.093 0.000 1.064 53 Y CB 2.194 40.706 38.460 0.086 0.000 1.207 53 Y HN 0.632 nan 8.280 nan 0.000 0.452 54 G N 1.807 110.743 108.800 0.227 0.000 2.741 54 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.222 54 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.222 54 G C 0.804 175.783 174.900 0.132 0.000 1.364 54 G CA -0.122 45.078 45.100 0.166 0.000 0.866 54 G HN 1.161 nan 8.290 nan 0.000 0.555 55 I N -2.187 118.447 120.570 0.107 0.000 2.335 55 I HA 0.040 4.210 4.170 -0.001 0.000 0.251 55 I C 1.955 178.120 176.117 0.081 0.000 1.129 55 I CA 1.872 63.226 61.300 0.091 0.000 1.402 55 I CB -0.289 37.732 38.000 0.034 0.000 1.069 55 I HN 0.313 nan 8.210 nan 0.000 0.424 56 L N 1.134 122.419 121.223 0.105 0.000 2.818 56 L HA 0.233 4.573 4.340 -0.001 0.000 0.243 56 L C 0.056 177.127 176.870 0.336 0.000 1.185 56 L CA -0.211 54.727 54.840 0.164 0.000 0.988 56 L CB -0.065 42.084 42.059 0.150 0.000 1.292 56 L HN 0.248 nan 8.230 nan 0.000 0.519 57 Q N 1.315 121.254 119.800 0.232 0.000 2.426 57 Q HA -0.191 4.148 4.340 -0.001 0.000 0.359 57 Q C -0.206 175.945 176.000 0.251 0.000 1.381 57 Q CA 1.067 57.002 55.803 0.219 0.000 1.060 57 Q CB -1.507 27.341 28.738 0.185 0.000 1.253 57 Q HN 0.514 nan 8.270 nan 0.000 0.363 58 I N 2.009 122.737 120.570 0.262 0.000 2.416 58 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 58 I C 1.077 177.401 176.117 0.345 0.000 1.051 58 I CA -0.429 61.011 61.300 0.233 0.000 1.375 58 I CB 0.652 38.760 38.000 0.180 0.000 1.407 58 I HN 0.298 nan 8.210 nan 0.000 0.516 59 N N 3.615 122.548 118.700 0.388 0.000 2.503 59 N HA 0.047 4.786 4.740 -0.001 0.000 0.267 59 N C 0.636 176.370 175.510 0.373 0.000 1.214 59 N CA -0.525 52.754 53.050 0.382 0.000 0.959 59 N CB 0.992 39.672 38.487 0.323 0.000 1.142 59 N HN 0.559 nan 8.380 nan 0.000 0.455 60 S N 0.203 116.089 115.700 0.310 0.000 2.603 60 S HA -0.012 4.457 4.470 -0.001 0.000 0.220 60 S C 1.525 176.155 174.600 0.051 0.000 0.967 60 S CA -0.083 58.231 58.200 0.190 0.000 0.920 60 S CB -0.335 63.017 63.200 0.253 0.000 0.773 60 S HN 0.740 nan 8.310 nan 0.000 0.529 61 R N -0.396 120.122 120.500 0.031 0.000 2.140 61 R HA 0.185 4.524 4.340 -0.001 0.000 0.213 61 R C 1.101 177.112 176.300 -0.483 0.000 1.059 61 R CA 1.014 56.993 56.100 -0.201 0.000 1.000 61 R CB -0.039 30.167 30.300 -0.156 0.000 0.910 61 R HN 0.540 nan 8.270 nan 0.000 0.455 62 W N -2.156 118.975 121.300 -0.282 0.000 3.063 62 W HA 0.278 4.938 4.660 0.001 0.000 0.246 62 W C 1.204 177.290 176.519 -0.722 0.000 1.145 62 W CA -0.560 56.405 57.345 -0.633 0.000 1.510 62 W CB -0.209 28.611 29.460 -1.066 0.000 0.904 62 W HN -0.008 nan 8.180 nan 0.000 0.679 63 W N 0.122 121.539 121.300 0.195 0.000 2.630 63 W HA 0.187 4.845 4.660 -0.004 0.000 0.275 63 W C 0.999 177.542 176.519 0.041 0.000 1.192 63 W CA 0.537 57.942 57.345 0.101 0.000 1.410 63 W CB -0.661 28.843 29.460 0.074 0.000 1.075 63 W HN -0.318 nan 8.180 nan 0.000 0.581 64 c N -0.206 118.517 118.600 0.205 0.000 2.848 64 c HA 0.711 5.280 4.570 -0.001 0.000 0.317 64 c C -0.446 173.635 174.090 -0.016 0.000 1.260 64 c CA -1.310 55.056 56.329 0.063 0.000 1.656 64 c CB 0.886 43.394 42.510 -0.004 0.000 2.174 64 c HN 0.230 nan 8.230 nan 0.000 0.479 65 N N 0.538 119.203 118.700 -0.058 0.000 2.408 65 N HA 0.488 5.227 4.740 -0.001 0.000 0.280 65 N C -0.069 175.379 175.510 -0.103 0.000 1.002 65 N CA -0.154 52.855 53.050 -0.067 0.000 0.907 65 N CB 1.181 39.636 38.487 -0.052 0.000 1.161 65 N HN 0.864 nan 8.380 nan 0.000 0.488 66 D N 2.037 122.394 120.400 -0.072 0.000 2.500 66 D HA 0.193 4.832 4.640 -0.001 0.000 0.217 66 D C 1.063 177.359 176.300 -0.007 0.000 1.159 66 D CA 0.203 54.169 54.000 -0.055 0.000 0.828 66 D CB -0.354 40.454 40.800 0.014 0.000 1.039 66 D HN 0.723 nan 8.370 nan 0.000 0.512 67 G N 1.241 110.031 108.800 -0.017 0.000 2.196 67 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.268 67 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.268 67 G C 1.078 175.977 174.900 -0.001 0.000 0.975 67 G CA 0.506 45.598 45.100 -0.012 0.000 0.648 67 G HN 0.471 nan 8.290 nan 0.000 0.538 68 R N -0.429 120.079 120.500 0.014 0.000 2.535 68 R HA 0.205 4.544 4.340 -0.001 0.000 0.323 68 R C -0.211 176.095 176.300 0.011 0.000 0.979 68 R CA 0.453 56.565 56.100 0.019 0.000 1.120 68 R CB 0.805 31.131 30.300 0.043 0.000 1.306 68 R HN 0.288 nan 8.270 nan 0.000 0.540 69 T N 2.743 117.296 114.554 -0.003 0.000 2.809 69 T HA 0.315 4.664 4.350 -0.001 0.000 0.296 69 T C -2.547 172.116 174.700 -0.062 0.000 1.015 69 T CA -1.638 60.448 62.100 -0.024 0.000 0.954 69 T CB 2.008 70.866 68.868 -0.017 0.000 0.950 69 T HN -0.155 nan 8.240 nan 0.000 0.450 70 P HA 0.279 nan 4.420 nan 0.000 0.265 70 P C 1.140 178.361 177.300 -0.131 0.000 1.193 70 P CA 0.694 63.745 63.100 -0.081 0.000 0.765 70 P CB 0.315 31.977 31.700 -0.064 0.000 0.823 71 G N 1.794 110.509 108.800 -0.142 0.000 2.168 71 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.263 71 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.263 71 G C 0.546 175.278 174.900 -0.280 0.000 0.977 71 G CA 0.286 45.264 45.100 -0.202 0.000 0.659 71 G HN 0.804 nan 8.290 nan 0.000 0.533 72 S N -0.584 114.978 115.700 -0.230 0.000 2.573 72 S HA 0.218 4.687 4.470 -0.001 0.000 0.297 72 S C 1.641 176.089 174.600 -0.254 0.000 1.280 72 S CA 1.047 59.099 58.200 -0.246 0.000 1.061 72 S CB 0.379 63.493 63.200 -0.144 0.000 0.812 72 S HN 0.535 nan 8.310 nan 0.000 0.500 73 R N 2.590 122.904 120.500 -0.310 0.000 2.335 73 R HA 0.179 4.518 4.340 -0.001 0.000 0.210 73 R C 0.375 176.593 176.300 -0.136 0.000 0.892 73 R CA 0.198 56.156 56.100 -0.238 0.000 1.048 73 R CB -0.118 30.000 30.300 -0.302 0.000 1.067 73 R HN 0.803 nan 8.270 nan 0.000 0.524 74 N N 1.553 120.186 118.700 -0.112 0.000 2.669 74 N HA -0.196 4.543 4.740 -0.001 0.000 0.266 74 N C 0.185 175.701 175.510 0.010 0.000 1.024 74 N CA 0.250 53.281 53.050 -0.031 0.000 0.766 74 N CB -0.880 37.589 38.487 -0.029 0.000 0.898 74 N HN 0.307 nan 8.380 nan 0.000 0.548 75 L N -1.145 120.086 121.223 0.013 0.000 2.275 75 L HA -0.129 4.211 4.340 -0.001 0.000 0.215 75 L C 2.005 179.005 176.870 0.216 0.000 1.119 75 L CA 0.970 55.860 54.840 0.083 0.000 0.790 75 L CB -0.173 41.864 42.059 -0.037 0.000 0.919 75 L HN 0.502 nan 8.230 nan 0.000 0.443 76 c N -0.663 118.094 118.600 0.262 0.000 2.618 76 c HA 0.053 4.622 4.570 -0.001 0.000 0.264 76 c C 1.433 175.589 174.090 0.110 0.000 1.334 76 c CA -0.239 56.217 56.329 0.211 0.000 1.731 76 c CB -1.698 40.946 42.510 0.223 0.000 1.852 76 c HN 0.688 nan 8.230 nan 0.000 0.566 77 N N 1.086 119.835 118.700 0.081 0.000 2.738 77 N HA -0.197 4.542 4.740 -0.001 0.000 0.249 77 N C -0.570 174.957 175.510 0.028 0.000 1.047 77 N CA 0.691 53.766 53.050 0.042 0.000 0.707 77 N CB -0.893 37.618 38.487 0.039 0.000 0.937 77 N HN 0.784 nan 8.380 nan 0.000 0.545 78 I N -3.796 116.788 120.570 0.024 0.000 2.918 78 I HA 0.640 4.809 4.170 -0.001 0.000 0.301 78 I C -2.919 173.184 176.117 -0.025 0.000 1.312 78 I CA -2.085 59.217 61.300 0.003 0.000 1.007 78 I CB 2.424 40.429 38.000 0.009 0.000 1.281 78 I HN -0.233 nan 8.210 nan 0.000 0.440 79 P HA 0.185 nan 4.420 nan 0.000 0.278 79 P C 0.432 177.645 177.300 -0.144 0.000 1.238 79 P CA -0.210 62.840 63.100 -0.084 0.000 0.794 79 P CB 1.538 33.200 31.700 -0.063 0.000 0.955 80 c N 1.464 119.897 118.600 -0.279 0.000 2.419 80 c HA -0.122 4.447 4.570 -0.001 0.000 0.281 80 c C 2.962 176.816 174.090 -0.393 0.000 1.336 80 c CA 1.720 57.726 56.329 -0.538 0.000 1.770 80 c CB -1.886 39.816 42.510 -1.347 0.000 1.929 80 c HN 0.714 nan 8.230 nan 0.000 0.509 81 S N 1.966 117.528 115.700 -0.229 0.000 2.419 81 S HA -0.124 4.345 4.470 -0.001 0.000 0.235 81 S C 1.900 176.485 174.600 -0.025 0.000 1.019 81 S CA 1.345 59.503 58.200 -0.071 0.000 0.982 81 S CB -0.498 62.684 63.200 -0.030 0.000 0.789 81 S HN 0.653 nan 8.310 nan 0.000 0.490 82 A N 1.565 124.360 122.820 -0.042 0.000 2.067 82 A HA 0.256 4.575 4.320 -0.001 0.000 0.219 82 A C 2.060 179.647 177.584 0.004 0.000 1.158 82 A CA 0.898 52.927 52.037 -0.013 0.000 0.661 82 A CB -0.683 18.306 19.000 -0.018 0.000 0.801 82 A HN 0.588 nan 8.150 nan 0.000 0.452 83 L N -0.800 120.426 121.223 0.005 0.000 2.599 83 L HA 0.127 4.466 4.340 -0.001 0.000 0.230 83 L C 1.203 178.134 176.870 0.102 0.000 1.141 83 L CA 0.125 54.996 54.840 0.052 0.000 0.877 83 L CB -0.102 42.005 42.059 0.079 0.000 1.009 83 L HN 0.341 nan 8.230 nan 0.000 0.447 84 L N -1.753 119.529 121.223 0.098 0.000 2.693 84 L HA 0.172 4.511 4.340 -0.001 0.000 0.235 84 L C 1.245 178.169 176.870 0.089 0.000 1.127 84 L CA -0.126 54.785 54.840 0.119 0.000 0.914 84 L CB 0.422 42.566 42.059 0.141 0.000 1.193 84 L HN 0.069 nan 8.230 nan 0.000 0.502 85 S N -0.595 115.146 115.700 0.069 0.000 2.584 85 S HA 0.049 4.518 4.470 -0.001 0.000 0.270 85 S C 1.444 176.094 174.600 0.084 0.000 1.346 85 S CA -0.215 58.021 58.200 0.060 0.000 1.018 85 S CB 1.271 64.496 63.200 0.041 0.000 0.899 85 S HN 0.214 nan 8.310 nan 0.000 0.542 86 S N 1.457 117.199 115.700 0.069 0.000 2.453 86 S HA -0.026 4.444 4.470 -0.001 0.000 0.231 86 S C 0.410 175.093 174.600 0.139 0.000 1.005 86 S CA 0.510 58.756 58.200 0.077 0.000 0.949 86 S CB -0.263 62.938 63.200 0.001 0.000 0.774 86 S HN 0.833 nan 8.310 nan 0.000 0.510 87 D N 1.750 122.208 120.400 0.095 0.000 2.316 87 D HA 0.121 4.760 4.640 -0.001 0.000 0.245 87 D C 0.984 177.301 176.300 0.029 0.000 1.171 87 D CA -0.544 53.509 54.000 0.087 0.000 0.856 87 D CB 0.416 41.254 40.800 0.063 0.000 1.090 87 D HN 0.333 nan 8.370 nan 0.000 0.476 88 I N 0.961 121.502 120.570 -0.048 0.000 3.444 88 I HA -0.032 4.137 4.170 -0.001 0.000 0.287 88 I C 1.159 177.089 176.117 -0.313 0.000 1.302 88 I CA -0.112 61.065 61.300 -0.204 0.000 1.368 88 I CB -0.342 37.436 38.000 -0.370 0.000 1.048 88 I HN 0.115 nan 8.210 nan 0.000 0.487 89 T N 2.054 116.465 114.554 -0.239 0.000 2.624 89 T HA -0.272 4.077 4.350 -0.001 0.000 0.268 89 T C 2.157 176.794 174.700 -0.105 0.000 1.041 89 T CA 2.318 64.335 62.100 -0.137 0.000 1.159 89 T CB -0.356 68.546 68.868 0.057 0.000 0.863 89 T HN 0.665 nan 8.240 nan 0.000 0.434 90 A N 0.952 123.733 122.820 -0.065 0.000 1.902 90 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 90 A C 2.644 180.188 177.584 -0.065 0.000 1.181 90 A CA 2.083 54.092 52.037 -0.046 0.000 0.623 90 A CB -0.916 18.072 19.000 -0.020 0.000 0.818 90 A HN 0.438 nan 8.150 nan 0.000 0.443 91 S N -0.708 114.941 115.700 -0.085 0.000 2.383 91 S HA -0.103 4.366 4.470 -0.001 0.000 0.227 91 S C 1.889 176.398 174.600 -0.150 0.000 1.026 91 S CA 1.359 59.510 58.200 -0.082 0.000 0.981 91 S CB -0.327 62.828 63.200 -0.075 0.000 0.818 91 S HN 0.354 nan 8.310 nan 0.000 0.472 92 V N 2.440 122.208 119.914 -0.244 0.000 2.358 92 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 92 V C 1.860 177.780 176.094 -0.290 0.000 1.047 92 V CA 1.620 63.715 62.300 -0.342 0.000 1.035 92 V CB -0.894 30.683 31.823 -0.409 0.000 0.658 92 V HN 0.509 nan 8.190 nan 0.000 0.452 93 N N -0.750 117.837 118.700 -0.189 0.000 2.104 93 N HA -0.239 4.500 4.740 -0.001 0.000 0.190 93 N C 1.928 177.374 175.510 -0.107 0.000 1.024 93 N CA 1.627 54.594 53.050 -0.138 0.000 0.853 93 N CB -0.289 38.156 38.487 -0.070 0.000 1.008 93 N HN 0.516 nan 8.380 nan 0.000 0.424 94 c N 0.852 119.405 118.600 -0.078 0.000 2.466 94 c HA 0.126 4.695 4.570 -0.001 0.000 0.278 94 c C 2.893 176.919 174.090 -0.106 0.000 1.288 94 c CA 0.790 57.090 56.329 -0.048 0.000 1.722 94 c CB -1.149 41.358 42.510 -0.005 0.000 2.017 94 c HN 0.465 nan 8.230 nan 0.000 0.488 95 A N 0.336 123.105 122.820 -0.086 0.000 1.940 95 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 95 A C 2.200 179.782 177.584 -0.004 0.000 1.176 95 A CA 1.857 53.919 52.037 0.042 0.000 0.631 95 A CB -0.585 18.394 19.000 -0.034 0.000 0.814 95 A HN 0.763 nan 8.150 nan 0.000 0.446 96 K N -0.300 119.986 120.400 -0.191 0.000 2.147 96 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 96 K C 2.003 178.643 176.600 0.067 0.000 1.049 96 K CA 1.517 57.697 56.287 -0.179 0.000 0.936 96 K CB -0.118 32.093 32.500 -0.483 0.000 0.722 96 K HN 0.449 nan 8.250 nan 0.000 0.446 97 K N 0.587 120.985 120.400 -0.003 0.000 2.103 97 K HA -0.026 4.293 4.320 -0.001 0.000 0.204 97 K C 2.060 178.631 176.600 -0.049 0.000 1.052 97 K CA 0.980 57.292 56.287 0.041 0.000 0.945 97 K CB -0.022 32.527 32.500 0.081 0.000 0.722 97 K HN 0.088 nan 8.250 nan 0.000 0.443 98 I N 0.455 120.833 120.570 -0.320 0.000 2.179 98 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 98 I C 2.305 178.280 176.117 -0.237 0.000 1.088 98 I CA 0.913 61.806 61.300 -0.677 0.000 1.357 98 I CB -0.234 37.087 38.000 -1.132 0.000 1.051 98 I HN -0.024 nan 8.210 nan 0.000 0.409 99 V N -0.157 119.776 119.914 0.032 0.000 2.913 99 V HA -0.155 3.964 4.120 -0.001 0.000 0.260 99 V C 1.957 178.141 176.094 0.150 0.000 1.098 99 V CA 1.907 64.296 62.300 0.147 0.000 1.121 99 V CB -0.055 31.990 31.823 0.369 0.000 0.714 99 V HN 0.361 nan 8.190 nan 0.000 0.487 100 S N -0.644 115.147 115.700 0.152 0.000 2.556 100 S HA 0.035 4.504 4.470 -0.001 0.000 0.216 100 S C 1.263 175.923 174.600 0.100 0.000 0.970 100 S CA 0.495 58.776 58.200 0.135 0.000 0.912 100 S CB 0.060 63.360 63.200 0.168 0.000 0.790 100 S HN 0.733 nan 8.310 nan 0.000 0.504 101 D N 1.228 121.683 120.400 0.091 0.000 2.378 101 D HA 0.112 4.752 4.640 -0.001 0.000 0.227 101 D C 1.420 177.763 176.300 0.071 0.000 1.012 101 D CA 1.013 55.081 54.000 0.113 0.000 0.905 101 D CB -0.183 40.739 40.800 0.203 0.000 0.895 101 D HN 0.442 nan 8.370 nan 0.000 0.532 102 G N 0.113 108.946 108.800 0.055 0.000 2.255 102 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.196 102 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.196 102 G C 0.834 175.755 174.900 0.035 0.000 0.998 102 G CA 0.117 45.241 45.100 0.041 0.000 0.656 102 G HN 0.312 nan 8.290 nan 0.000 0.490 103 N N 0.527 119.243 118.700 0.027 0.000 2.197 103 N HA 0.463 5.202 4.740 -0.001 0.000 0.228 103 N C 1.414 176.948 175.510 0.040 0.000 1.212 103 N CA 1.645 54.712 53.050 0.028 0.000 0.883 103 N CB 0.446 38.934 38.487 0.001 0.000 1.107 103 N HN 1.467 nan 8.380 nan 0.000 0.519 104 G N 1.279 110.112 108.800 0.055 0.000 2.574 104 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.282 104 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.282 104 G C 0.763 175.534 174.900 -0.215 0.000 1.257 104 G CA 0.409 45.542 45.100 0.055 0.000 0.956 104 G HN 0.283 nan 8.290 nan 0.000 0.560 105 M N 1.500 120.674 119.600 -0.709 0.000 2.659 105 M HA 0.053 4.532 4.480 -0.001 0.000 0.243 105 M C 1.907 178.030 176.300 -0.296 0.000 1.111 105 M CA 0.340 55.087 55.300 -0.922 0.000 1.070 105 M CB -0.298 30.807 32.600 -2.491 0.000 1.525 105 M HN 0.460 nan 8.290 nan 0.000 0.517 106 N N 1.076 119.768 118.700 -0.013 0.000 2.520 106 N HA -0.065 4.674 4.740 -0.001 0.000 0.185 106 N C 1.607 177.179 175.510 0.104 0.000 1.068 106 N CA 0.938 54.131 53.050 0.239 0.000 0.911 106 N CB 0.003 38.608 38.487 0.197 0.000 0.961 106 N HN 0.363 nan 8.380 nan 0.000 0.446 107 A N 0.165 122.960 122.820 -0.042 0.000 2.019 107 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 107 A C 0.701 178.126 177.584 -0.264 0.000 1.164 107 A CA 0.533 52.425 52.037 -0.241 0.000 0.644 107 A CB -0.209 18.467 19.000 -0.541 0.000 0.805 107 A HN 0.292 nan 8.150 nan 0.000 0.449 108 W N 0.443 121.712 121.300 -0.052 0.000 2.317 108 W HA 0.378 5.036 4.660 -0.003 0.000 0.327 108 W C 0.544 177.106 176.519 0.071 0.000 1.036 108 W CA -0.789 56.556 57.345 -0.001 0.000 1.419 108 W CB 1.053 30.494 29.460 -0.032 0.000 1.253 108 W HN 0.002 nan 8.180 nan 0.000 0.392 109 V N 3.510 123.537 119.914 0.190 0.000 2.469 109 V HA -0.333 3.786 4.120 -0.001 0.000 0.251 109 V C 2.272 178.420 176.094 0.090 0.000 1.064 109 V CA 2.493 64.864 62.300 0.118 0.000 1.066 109 V CB -0.990 30.870 31.823 0.062 0.000 0.667 109 V HN 0.669 nan 8.190 nan 0.000 0.461 110 A N -0.840 122.055 122.820 0.124 0.000 1.930 110 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 110 A C 1.948 179.480 177.584 -0.087 0.000 1.175 110 A CA 1.806 53.847 52.037 0.007 0.000 0.627 110 A CB -0.780 18.268 19.000 0.080 0.000 0.815 110 A HN 0.754 nan 8.150 nan 0.000 0.443 111 W N 0.504 121.738 121.300 -0.109 0.000 2.407 111 W HA -0.108 4.552 4.660 -0.001 0.000 0.305 111 W C 2.358 178.786 176.519 -0.152 0.000 1.196 111 W CA 1.731 58.965 57.345 -0.186 0.000 1.311 111 W CB -0.190 29.152 29.460 -0.196 0.000 1.135 111 W HN 0.272 nan 8.180 nan 0.000 0.514 112 R N 0.333 120.854 120.500 0.034 0.000 2.091 112 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 112 R C 1.741 177.857 176.300 -0.306 0.000 1.136 112 R CA 2.291 58.295 56.100 -0.161 0.000 0.959 112 R CB -0.703 29.662 30.300 0.109 0.000 0.856 112 R HN 0.369 nan 8.270 nan 0.000 0.437 113 N N -1.051 117.511 118.700 -0.230 0.000 2.415 113 N HA 0.005 4.744 4.740 -0.001 0.000 0.176 113 N C 1.273 176.585 175.510 -0.329 0.000 1.042 113 N CA 0.207 53.119 53.050 -0.230 0.000 0.902 113 N CB 0.360 38.756 38.487 -0.152 0.000 0.986 113 N HN 0.056 nan 8.380 nan 0.000 0.447 114 R N -0.694 119.513 120.500 -0.488 0.000 2.394 114 R HA 0.291 4.630 4.340 -0.001 0.000 0.220 114 R C 0.983 176.936 176.300 -0.578 0.000 0.887 114 R CA 0.308 56.014 56.100 -0.657 0.000 1.034 114 R CB 0.079 29.581 30.300 -1.329 0.000 1.179 114 R HN 0.246 nan 8.270 nan 0.000 0.561 115 c N 0.408 118.626 118.600 -0.637 0.000 2.478 115 c HA 0.251 4.821 4.570 -0.001 0.000 0.397 115 c C 1.205 174.898 174.090 -0.661 0.000 1.360 115 c CA -0.531 55.479 56.329 -0.532 0.000 2.191 115 c CB 0.343 42.545 42.510 -0.514 0.000 2.654 115 c HN 0.228 nan 8.230 nan 0.000 0.548 116 K N 1.282 120.960 120.400 -1.203 0.000 2.511 116 K HA 0.289 4.608 4.320 -0.001 0.000 0.280 116 K C 1.140 177.479 176.600 -0.434 0.000 1.008 116 K CA 1.299 56.965 56.287 -1.035 0.000 1.050 116 K CB -0.152 31.585 32.500 -1.272 0.000 0.889 116 K HN 0.644 nan 8.250 nan 0.000 0.484 117 G N 2.439 111.103 108.800 -0.226 0.000 2.162 117 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 117 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 117 G C 0.154 175.010 174.900 -0.073 0.000 0.976 117 G CA 0.748 45.779 45.100 -0.115 0.000 0.655 117 G HN 0.862 nan 8.290 nan 0.000 0.533 118 T N -2.744 111.772 114.554 -0.063 0.000 2.922 118 T HA 0.561 4.910 4.350 -0.001 0.000 0.281 118 T C -0.061 174.671 174.700 0.055 0.000 1.005 118 T CA 0.213 62.314 62.100 0.001 0.000 0.982 118 T CB 2.010 70.896 68.868 0.030 0.000 1.158 118 T HN 0.099 nan 8.240 nan 0.000 0.566 119 D N 1.114 121.557 120.400 0.071 0.000 2.600 119 D HA 0.128 4.767 4.640 -0.001 0.000 0.226 119 D C 1.653 178.048 176.300 0.158 0.000 1.119 119 D CA -0.285 53.764 54.000 0.082 0.000 1.051 119 D CB -0.504 40.320 40.800 0.040 0.000 1.106 119 D HN 0.524 nan 8.370 nan 0.000 0.491 120 V N 1.184 121.226 119.914 0.214 0.000 2.720 120 V HA -0.245 3.874 4.120 -0.001 0.000 0.256 120 V C 2.079 178.387 176.094 0.356 0.000 1.082 120 V CA 1.554 64.074 62.300 0.366 0.000 1.101 120 V CB -0.932 31.054 31.823 0.272 0.000 0.693 120 V HN 0.363 nan 8.190 nan 0.000 0.479 121 Q N 1.555 121.478 119.800 0.206 0.000 2.291 121 Q HA -0.014 4.326 4.340 -0.001 0.000 0.206 121 Q C 2.094 178.175 176.000 0.134 0.000 0.976 121 Q CA 1.815 57.715 55.803 0.162 0.000 0.875 121 Q CB -0.769 28.030 28.738 0.101 0.000 0.927 121 Q HN 0.752 nan 8.270 nan 0.000 0.450 122 A N -0.734 122.135 122.820 0.083 0.000 2.076 122 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 122 A C 1.377 178.887 177.584 -0.125 0.000 1.160 122 A CA 1.233 53.228 52.037 -0.070 0.000 0.653 122 A CB -0.997 17.889 19.000 -0.190 0.000 0.801 122 A HN 0.666 nan 8.150 nan 0.000 0.455 123 W N -0.202 121.146 121.300 0.081 0.000 2.800 123 W HA 0.144 4.804 4.660 -0.000 0.000 0.249 123 W C 1.736 178.301 176.519 0.078 0.000 1.294 123 W CA 0.809 58.213 57.345 0.099 0.000 1.402 123 W CB -0.112 29.429 29.460 0.135 0.000 1.126 123 W HN 0.527 nan 8.180 nan 0.000 0.652 124 I N -2.977 117.730 120.570 0.227 0.000 4.456 124 I HA 0.320 4.489 4.170 -0.001 0.000 0.329 124 I C 1.178 177.347 176.117 0.086 0.000 1.313 124 I CA -0.505 60.883 61.300 0.148 0.000 1.205 124 I CB -0.334 37.750 38.000 0.140 0.000 1.179 124 I HN -0.366 nan 8.210 nan 0.000 0.419 125 R N 2.776 123.316 120.500 0.065 0.000 2.507 125 R HA 0.244 4.583 4.340 -0.001 0.000 0.341 125 R C 0.937 177.249 176.300 0.019 0.000 0.960 125 R CA 1.433 57.552 56.100 0.032 0.000 1.032 125 R CB -0.252 30.055 30.300 0.011 0.000 0.933 125 R HN 0.692 nan 8.270 nan 0.000 0.418 126 G N 2.285 111.098 108.800 0.022 0.000 2.192 126 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.193 126 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.193 126 G C 0.681 175.594 174.900 0.023 0.000 0.999 126 G CA -0.072 45.038 45.100 0.017 0.000 0.659 126 G HN 0.658 nan 8.290 nan 0.000 0.503 127 c N 1.252 119.871 118.600 0.032 0.000 2.594 127 c HA 0.318 4.887 4.570 -0.001 0.000 0.265 127 c C 1.515 175.622 174.090 0.027 0.000 1.351 127 c CA 0.189 56.538 56.329 0.033 0.000 1.744 127 c CB -0.608 41.928 42.510 0.042 0.000 1.890 127 c HN 0.592 nan 8.230 nan 0.000 0.551 128 R N 0.493 121.009 120.500 0.026 0.000 3.188 128 R HA -0.155 4.184 4.340 -0.001 0.000 0.247 128 R C -0.375 175.938 176.300 0.022 0.000 0.918 128 R CA 0.410 56.523 56.100 0.022 0.000 0.629 128 R CB -2.467 27.843 30.300 0.017 0.000 1.087 128 R HN 0.561 nan 8.270 nan 0.000 0.462 129 L N 0.000 121.239 121.223 0.026 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.855 54.840 0.024 0.000 0.813 129 L CB 0.000 42.077 42.059 0.029 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502