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 1xgu_1_C 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 0.000 176.628 176.600 0.046 0.000 0.988 1 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 1 K CB 0.000 32.404 32.500 -0.160 0.000 1.064 2 V N 2.612 122.537 119.914 0.018 0.000 2.328 2 V HA 0.389 4.509 4.120 -0.000 0.000 0.278 2 V C -0.558 175.592 176.094 0.093 0.000 1.021 2 V CA -0.520 61.852 62.300 0.119 0.000 0.838 2 V CB -0.049 31.831 31.823 0.095 0.000 0.999 2 V HN 0.559 nan 8.190 nan 0.000 0.447 3 F N 2.503 122.494 119.950 0.069 0.000 2.444 3 F HA 0.552 5.079 4.527 -0.000 0.000 0.331 3 F C 1.329 177.104 175.800 -0.041 0.000 1.167 3 F CA 0.547 58.542 58.000 -0.007 0.000 1.262 3 F CB 0.675 39.635 39.000 -0.065 0.000 1.196 3 F HN 0.533 nan 8.300 nan 0.000 0.583 4 G N 1.165 110.013 108.800 0.080 0.000 2.476 4 G HA2 0.268 4.228 3.960 -0.000 0.000 0.286 4 G HA3 0.268 4.228 3.960 -0.000 0.000 0.286 4 G C 0.699 175.448 174.900 -0.253 0.000 1.177 4 G CA -0.606 44.480 45.100 -0.024 0.000 0.870 4 G HN 0.752 nan 8.290 nan 0.000 0.528 5 R N 0.233 120.502 120.500 -0.384 0.000 2.103 5 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 5 R C 2.412 178.527 176.300 -0.308 0.000 1.132 5 R CA 2.364 58.083 56.100 -0.635 0.000 0.925 5 R CB -0.767 29.424 30.300 -0.180 0.000 0.842 5 R HN 0.547 nan 8.270 nan 0.000 0.430 6 c N 0.729 119.256 118.600 -0.122 0.000 2.425 6 c HA -0.073 4.497 4.570 -0.000 0.000 0.277 6 c C 2.606 176.674 174.090 -0.037 0.000 1.280 6 c CA 1.035 57.332 56.329 -0.053 0.000 1.744 6 c CB -0.940 41.559 42.510 -0.017 0.000 1.989 6 c HN 0.679 nan 8.230 nan 0.000 0.491 7 E N 0.489 120.680 120.200 -0.016 0.000 2.085 7 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 7 E C 2.032 178.700 176.600 0.113 0.000 0.994 7 E CA 1.220 57.663 56.400 0.070 0.000 0.801 7 E CB -0.206 29.557 29.700 0.105 0.000 0.743 7 E HN 0.518 nan 8.360 nan 0.000 0.453 8 L N 0.762 121.988 121.223 0.004 0.000 2.093 8 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 8 L C 2.273 179.022 176.870 -0.202 0.000 1.085 8 L CA 1.998 56.688 54.840 -0.251 0.000 0.755 8 L CB -0.679 41.095 42.059 -0.476 0.000 0.904 8 L HN 0.193 nan 8.230 nan 0.000 0.435 9 A N -0.338 122.403 122.820 -0.131 0.000 1.883 9 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 9 A C 2.465 180.032 177.584 -0.028 0.000 1.186 9 A CA 2.002 54.006 52.037 -0.056 0.000 0.624 9 A CB -1.243 17.753 19.000 -0.007 0.000 0.822 9 A HN 0.555 nan 8.150 nan 0.000 0.444 10 A N -0.262 122.552 122.820 -0.009 0.000 1.902 10 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 10 A C 2.516 180.113 177.584 0.022 0.000 1.181 10 A CA 2.191 54.237 52.037 0.015 0.000 0.623 10 A CB -1.038 17.979 19.000 0.028 0.000 0.818 10 A HN 1.096 nan 8.150 nan 0.000 0.443 11 A N -0.505 122.324 122.820 0.015 0.000 1.902 11 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 11 A C 2.264 179.848 177.584 -0.000 0.000 1.181 11 A CA 1.838 53.895 52.037 0.033 0.000 0.623 11 A CB -0.547 18.435 19.000 -0.030 0.000 0.818 11 A HN 0.535 nan 8.150 nan 0.000 0.443 12 M N -1.013 118.516 119.600 -0.120 0.000 2.229 12 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 12 M C 2.257 178.513 176.300 -0.075 0.000 1.063 12 M CA 1.850 57.056 55.300 -0.157 0.000 1.114 12 M CB -0.290 32.197 32.600 -0.189 0.000 1.387 12 M HN 0.475 nan 8.290 nan 0.000 0.420 13 K N 0.583 120.968 120.400 -0.024 0.000 2.057 13 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 13 K C 2.160 178.760 176.600 0.001 0.000 1.050 13 K CA 1.221 57.507 56.287 -0.003 0.000 0.935 13 K CB -0.043 32.467 32.500 0.017 0.000 0.715 13 K HN 0.157 nan 8.250 nan 0.000 0.439 14 R N -0.293 120.223 120.500 0.026 0.000 2.096 14 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 14 R C 1.093 177.348 176.300 -0.076 0.000 1.127 14 R CA 1.648 57.746 56.100 -0.003 0.000 0.968 14 R CB -0.139 30.183 30.300 0.038 0.000 0.861 14 R HN 0.335 nan 8.270 nan 0.000 0.440 15 H N -1.166 117.837 119.070 -0.113 0.000 2.547 15 H HA 0.201 4.757 4.556 -0.000 0.000 0.274 15 H C 0.694 175.910 175.328 -0.187 0.000 1.024 15 H CA 0.736 56.693 56.048 -0.151 0.000 1.155 15 H CB 0.488 30.132 29.762 -0.195 0.000 1.344 15 H HN 0.533 nan 8.280 nan 0.000 0.598 16 G N 0.565 109.323 108.800 -0.071 0.000 2.221 16 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.265 16 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.265 16 G C 0.871 175.697 174.900 -0.123 0.000 1.041 16 G CA 0.517 45.576 45.100 -0.069 0.000 0.807 16 G HN 0.487 nan 8.290 nan 0.000 0.502 17 L N -0.605 120.477 121.223 -0.235 0.000 2.375 17 L HA 0.173 4.513 4.340 -0.000 0.000 0.215 17 L C 1.292 178.133 176.870 -0.048 0.000 1.108 17 L CA 0.205 54.770 54.840 -0.457 0.000 0.830 17 L CB 0.094 41.560 42.059 -0.987 0.000 0.959 17 L HN 0.242 nan 8.230 nan 0.000 0.457 18 D N 1.003 121.439 120.400 0.059 0.000 2.349 18 D HA -0.025 4.615 4.640 -0.000 0.000 0.266 18 D C 0.638 177.058 176.300 0.199 0.000 1.293 18 D CA 0.447 54.553 54.000 0.176 0.000 0.926 18 D CB 0.129 40.997 40.800 0.114 0.000 1.090 18 D HN 0.097 nan 8.370 nan 0.000 0.502 19 N N 2.810 121.676 118.700 0.277 0.000 2.925 19 N HA -0.278 4.462 4.740 -0.000 0.000 0.244 19 N C -1.098 174.549 175.510 0.229 0.000 1.000 19 N CA 0.332 53.509 53.050 0.212 0.000 0.895 19 N CB -2.087 36.472 38.487 0.119 0.000 1.119 19 N HN 0.473 nan 8.380 nan 0.000 0.569 20 Y N 2.419 122.849 120.300 0.218 0.000 2.544 20 Y HA 0.230 4.780 4.550 -0.000 0.000 0.330 20 Y C 0.832 176.900 175.900 0.280 0.000 1.136 20 Y CA 0.244 58.452 58.100 0.181 0.000 1.417 20 Y CB 0.415 38.933 38.460 0.097 0.000 1.229 20 Y HN 0.141 nan 8.280 nan 0.000 0.532 21 R N 4.274 124.566 120.500 -0.347 0.000 3.387 21 R HA -0.217 4.123 4.340 -0.000 0.000 0.254 21 R C 1.012 177.272 176.300 -0.067 0.000 1.006 21 R CA 0.994 56.974 56.100 -0.200 0.000 0.677 21 R CB -2.262 27.936 30.300 -0.171 0.000 1.063 21 R HN 1.444 nan 8.270 nan 0.000 0.453 22 G N -1.834 106.927 108.800 -0.065 0.000 2.159 22 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.256 22 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.256 22 G C -0.328 174.430 174.900 -0.237 0.000 0.977 22 G CA 0.420 45.420 45.100 -0.166 0.000 0.652 22 G HN 0.385 nan 8.290 nan 0.000 0.531 23 Y N 2.181 122.570 120.300 0.148 0.000 2.369 23 Y HA 0.542 5.092 4.550 -0.000 0.000 0.337 23 Y C 1.110 177.152 175.900 0.236 0.000 0.961 23 Y CA -0.463 57.715 58.100 0.130 0.000 1.186 23 Y CB 1.282 39.762 38.460 0.034 0.000 1.139 23 Y HN 0.374 nan 8.280 nan 0.000 0.494 24 S N 2.540 118.403 115.700 0.271 0.000 2.579 24 S HA 0.001 4.471 4.470 -0.000 0.000 0.275 24 S C 1.239 176.035 174.600 0.326 0.000 1.345 24 S CA -0.758 57.594 58.200 0.253 0.000 1.031 24 S CB 0.831 64.135 63.200 0.173 0.000 0.892 24 S HN 0.773 nan 8.310 nan 0.000 0.529 25 L N 3.456 124.869 121.223 0.317 0.000 2.064 25 L HA -0.049 4.290 4.340 -0.000 0.000 0.216 25 L C 2.436 179.481 176.870 0.293 0.000 1.077 25 L CA 2.597 57.640 54.840 0.338 0.000 0.766 25 L CB -1.574 40.604 42.059 0.198 0.000 0.890 25 L HN 1.024 nan 8.230 nan 0.000 0.435 26 G N -0.805 108.137 108.800 0.236 0.000 2.505 26 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.220 26 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.220 26 G C 1.500 176.496 174.900 0.160 0.000 1.145 26 G CA 1.000 46.249 45.100 0.249 0.000 0.761 26 G HN 0.526 nan 8.290 nan 0.000 0.571 27 N N 0.474 119.235 118.700 0.102 0.000 2.061 27 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 27 N C 1.997 177.356 175.510 -0.252 0.000 1.030 27 N CA 1.628 54.659 53.050 -0.032 0.000 0.856 27 N CB -0.386 37.980 38.487 -0.201 0.000 1.023 27 N HN 0.652 nan 8.380 nan 0.000 0.424 28 W N 1.004 122.243 121.300 -0.103 0.000 2.418 28 W HA 0.010 4.670 4.660 -0.000 0.000 0.292 28 W C 2.365 178.757 176.519 -0.211 0.000 1.213 28 W CA -0.077 57.122 57.345 -0.243 0.000 1.283 28 W CB -0.764 28.558 29.460 -0.231 0.000 1.119 28 W HN -0.190 nan 8.180 nan 0.000 0.542 29 V N -0.173 119.787 119.914 0.076 0.000 2.307 29 V HA -0.338 3.781 4.120 -0.000 0.000 0.245 29 V C 2.212 178.175 176.094 -0.219 0.000 1.045 29 V CA 1.807 64.123 62.300 0.026 0.000 1.024 29 V CB -1.292 30.614 31.823 0.138 0.000 0.651 29 V HN 0.432 nan 8.190 nan 0.000 0.449 30 c N 0.464 118.731 118.600 -0.555 0.000 2.429 30 c HA -0.094 4.476 4.570 -0.000 0.000 0.277 30 c C 3.072 176.906 174.090 -0.427 0.000 1.262 30 c CA 0.892 56.550 56.329 -1.119 0.000 1.733 30 c CB -1.212 40.770 42.510 -0.879 0.000 2.010 30 c HN 0.580 nan 8.230 nan 0.000 0.483 31 A N 0.236 122.929 122.820 -0.213 0.000 1.898 31 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 31 A C 2.467 179.927 177.584 -0.207 0.000 1.181 31 A CA 2.093 54.036 52.037 -0.157 0.000 0.620 31 A CB -1.103 17.675 19.000 -0.370 0.000 0.819 31 A HN 0.827 nan 8.150 nan 0.000 0.442 32 A N 0.514 123.214 122.820 -0.200 0.000 1.930 32 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 32 A C 2.040 179.442 177.584 -0.303 0.000 1.175 32 A CA 2.326 54.281 52.037 -0.138 0.000 0.627 32 A CB -0.417 18.605 19.000 0.037 0.000 0.815 32 A HN 0.590 nan 8.150 nan 0.000 0.443 33 K N -0.463 119.624 120.400 -0.522 0.000 2.009 33 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 33 K C 1.368 177.485 176.600 -0.805 0.000 1.049 33 K CA 2.126 57.733 56.287 -1.134 0.000 0.929 33 K CB -0.840 30.954 32.500 -1.176 0.000 0.714 33 K HN 0.304 nan 8.250 nan 0.000 0.440 34 F N 1.479 121.201 119.950 -0.379 0.000 2.325 34 F HA 0.048 4.575 4.527 -0.000 0.000 0.299 34 F C 2.235 177.944 175.800 -0.152 0.000 1.090 34 F CA 1.023 58.893 58.000 -0.217 0.000 1.392 34 F CB -0.084 38.818 39.000 -0.163 0.000 1.053 34 F HN 0.124 nan 8.300 nan 0.000 0.521 35 E N -0.493 119.701 120.200 -0.010 0.000 2.112 35 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 35 E C 1.848 178.429 176.600 -0.031 0.000 0.979 35 E CA 1.602 58.008 56.400 0.011 0.000 0.814 35 E CB -0.226 29.481 29.700 0.012 0.000 0.762 35 E HN 0.417 nan 8.360 nan 0.000 0.460 36 S N -1.077 114.557 115.700 -0.111 0.000 2.800 36 S HA 0.112 4.582 4.470 -0.000 0.000 0.266 36 S C 0.231 174.734 174.600 -0.162 0.000 1.029 36 S CA -0.378 57.768 58.200 -0.090 0.000 1.302 36 S CB 0.190 63.374 63.200 -0.026 0.000 1.212 36 S HN 0.045 nan 8.310 nan 0.000 0.683 37 N N 1.474 119.952 118.700 -0.370 0.000 2.754 37 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 37 N C -0.697 174.593 175.510 -0.366 0.000 1.093 37 N CA 1.073 53.801 53.050 -0.537 0.000 0.699 37 N CB -2.003 36.337 38.487 -0.245 0.000 1.016 37 N HN 0.652 nan 8.380 nan 0.000 0.552 38 F N -2.936 116.995 119.950 -0.031 0.000 3.057 38 F HA -0.248 4.279 4.527 0.000 0.000 0.287 38 F C 0.697 176.556 175.800 0.097 0.000 0.834 38 F CA 0.507 58.516 58.000 0.014 0.000 1.147 38 F CB -2.261 36.778 39.000 0.064 0.000 1.245 38 F HN 0.248 nan 8.300 nan 0.000 0.509 39 N N 0.767 119.570 118.700 0.170 0.000 2.457 39 N HA 0.347 5.087 4.740 -0.000 0.000 0.250 39 N C 1.108 176.700 175.510 0.137 0.000 0.982 39 N CA 0.409 53.551 53.050 0.153 0.000 0.941 39 N CB 1.196 39.732 38.487 0.080 0.000 1.120 39 N HN 0.202 nan 8.380 nan 0.000 0.505 40 T N 0.938 115.601 114.554 0.183 0.000 2.881 40 T HA -0.149 4.200 4.350 -0.000 0.000 0.270 40 T C 1.048 175.818 174.700 0.117 0.000 1.068 40 T CA 1.251 63.442 62.100 0.152 0.000 1.131 40 T CB -0.139 68.845 68.868 0.192 0.000 0.871 40 T HN 0.588 nan 8.240 nan 0.000 0.479 41 Q N 0.820 120.680 119.800 0.100 0.000 2.403 41 Q HA 0.482 4.822 4.340 -0.000 0.000 0.203 41 Q C 0.853 176.892 176.000 0.067 0.000 0.932 41 Q CA -0.192 55.662 55.803 0.086 0.000 0.945 41 Q CB 0.091 28.870 28.738 0.068 0.000 1.045 41 Q HN 0.712 nan 8.270 nan 0.000 0.511 42 A N 1.554 124.409 122.820 0.058 0.000 2.540 42 A HA 0.236 4.556 4.320 -0.000 0.000 0.239 42 A C 0.437 178.022 177.584 0.002 0.000 1.061 42 A CA 0.437 52.490 52.037 0.027 0.000 0.758 42 A CB 0.070 19.084 19.000 0.024 0.000 0.991 42 A HN 0.258 nan 8.150 nan 0.000 0.502 43 T N -0.295 114.229 114.554 -0.049 0.000 2.896 43 T HA 0.669 5.019 4.350 -0.000 0.000 0.297 43 T C -0.864 173.761 174.700 -0.126 0.000 1.108 43 T CA -0.884 61.122 62.100 -0.156 0.000 1.004 43 T CB 1.683 70.414 68.868 -0.229 0.000 1.159 43 T HN 0.811 nan 8.240 nan 0.000 0.499 44 N N -0.119 118.481 118.700 -0.168 0.000 2.503 44 N HA 0.331 5.071 4.740 -0.000 0.000 0.287 44 N C -1.247 174.208 175.510 -0.092 0.000 1.096 44 N CA -0.537 52.459 53.050 -0.091 0.000 0.936 44 N CB 1.858 40.322 38.487 -0.037 0.000 1.570 44 N HN 0.642 nan 8.380 nan 0.000 0.504 45 R N 2.025 122.488 120.500 -0.062 0.000 2.441 45 R HA 0.401 4.741 4.340 -0.000 0.000 0.284 45 R C -0.318 175.978 176.300 -0.007 0.000 1.070 45 R CA -0.395 55.683 56.100 -0.037 0.000 1.047 45 R CB 0.520 30.806 30.300 -0.024 0.000 1.016 45 R HN 0.601 nan 8.270 nan 0.000 0.477 46 N N -0.094 118.613 118.700 0.011 0.000 2.471 46 N HA 0.164 4.904 4.740 -0.000 0.000 0.288 46 N C 0.568 176.093 175.510 0.026 0.000 1.220 46 N CA -0.486 52.580 53.050 0.026 0.000 0.893 46 N CB 1.411 39.927 38.487 0.048 0.000 1.256 46 N HN 0.379 nan 8.380 nan 0.000 0.534 47 T N -0.173 114.397 114.554 0.028 0.000 2.699 47 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 47 T C 0.608 175.324 174.700 0.025 0.000 1.036 47 T CA 1.474 63.589 62.100 0.024 0.000 1.147 47 T CB -0.393 68.489 68.868 0.024 0.000 0.862 47 T HN 0.703 nan 8.240 nan 0.000 0.446 48 D N 0.294 120.715 120.400 0.034 0.000 2.376 48 D HA 0.289 4.929 4.640 -0.000 0.000 0.268 48 D C 1.374 177.692 176.300 0.030 0.000 1.252 48 D CA -0.246 53.773 54.000 0.032 0.000 1.041 48 D CB -0.254 40.571 40.800 0.041 0.000 1.109 48 D HN 0.126 nan 8.370 nan 0.000 0.552 49 G N -1.480 107.336 108.800 0.026 0.000 3.262 49 G HA2 0.204 4.164 3.960 -0.000 0.000 0.228 49 G HA3 0.204 4.164 3.960 -0.000 0.000 0.228 49 G C 0.356 175.284 174.900 0.048 0.000 1.197 49 G CA 0.234 45.352 45.100 0.029 0.000 0.819 49 G HN 0.592 nan 8.290 nan 0.000 0.531 50 S N -0.634 115.102 115.700 0.061 0.000 2.646 50 S HA 0.749 5.219 4.470 -0.000 0.000 0.276 50 S C -0.289 174.364 174.600 0.089 0.000 1.222 50 S CA -0.419 57.839 58.200 0.097 0.000 1.014 50 S CB 2.171 65.443 63.200 0.120 0.000 0.991 50 S HN -0.049 nan 8.310 nan 0.000 0.533 51 T N 1.898 116.532 114.554 0.132 0.000 2.893 51 T HA 0.459 4.809 4.350 -0.000 0.000 0.293 51 T C -1.650 173.067 174.700 0.028 0.000 1.027 51 T CA -0.778 61.313 62.100 -0.015 0.000 0.988 51 T CB 1.407 70.147 68.868 -0.212 0.000 1.043 51 T HN 0.658 nan 8.240 nan 0.000 0.461 52 D N 1.776 122.126 120.400 -0.083 0.000 2.198 52 D HA 0.400 5.040 4.640 -0.000 0.000 0.245 52 D C -0.857 175.394 176.300 -0.081 0.000 1.079 52 D CA 0.002 54.035 54.000 0.054 0.000 0.854 52 D CB 1.018 41.857 40.800 0.065 0.000 1.148 52 D HN 0.396 nan 8.370 nan 0.000 0.456 53 Y N 0.257 120.616 120.300 0.098 0.000 2.446 53 Y HA 0.534 5.084 4.550 -0.000 0.000 0.345 53 Y C 1.135 177.082 175.900 0.078 0.000 0.984 53 Y CA -0.512 57.637 58.100 0.081 0.000 1.058 53 Y CB 2.131 40.637 38.460 0.077 0.000 1.220 53 Y HN 0.644 nan 8.280 nan 0.000 0.455 54 G N 1.504 110.433 108.800 0.215 0.000 2.728 54 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.294 54 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.294 54 G C 0.482 175.436 174.900 0.091 0.000 1.342 54 G CA -0.194 44.990 45.100 0.141 0.000 0.866 54 G HN 0.856 nan 8.290 nan 0.000 0.534 55 I N -0.324 120.280 120.570 0.056 0.000 2.454 55 I HA 0.018 4.188 4.170 -0.000 0.000 0.254 55 I C 1.864 177.974 176.117 -0.011 0.000 1.156 55 I CA 1.333 62.643 61.300 0.018 0.000 1.433 55 I CB -0.122 37.859 38.000 -0.032 0.000 1.082 55 I HN 0.363 nan 8.210 nan 0.000 0.432 56 L N 0.438 121.674 121.223 0.021 0.000 3.014 56 L HA 0.187 4.527 4.340 -0.000 0.000 0.263 56 L C -0.021 176.995 176.870 0.243 0.000 1.207 56 L CA -0.218 54.643 54.840 0.035 0.000 1.017 56 L CB 0.234 42.282 42.059 -0.018 0.000 1.360 56 L HN 0.169 nan 8.230 nan 0.000 0.560 57 Q N 1.386 121.294 119.800 0.180 0.000 2.426 57 Q HA -0.190 4.150 4.340 -0.000 0.000 0.359 57 Q C -0.175 175.972 176.000 0.245 0.000 1.381 57 Q CA 1.084 57.004 55.803 0.196 0.000 1.060 57 Q CB -1.486 27.348 28.738 0.161 0.000 1.253 57 Q HN 0.522 nan 8.270 nan 0.000 0.363 58 I N 1.125 121.846 120.570 0.252 0.000 2.441 58 I HA 0.086 4.256 4.170 -0.000 0.000 0.287 58 I C 1.244 177.552 176.117 0.318 0.000 1.049 58 I CA -0.258 61.179 61.300 0.228 0.000 1.381 58 I CB 0.676 38.784 38.000 0.180 0.000 1.409 58 I HN 0.173 nan 8.210 nan 0.000 0.523 59 N N 3.878 122.792 118.700 0.358 0.000 2.518 59 N HA -0.011 4.729 4.740 -0.000 0.000 0.266 59 N C 0.907 176.654 175.510 0.395 0.000 1.196 59 N CA 0.098 53.376 53.050 0.380 0.000 0.947 59 N CB 1.281 39.985 38.487 0.363 0.000 1.098 59 N HN 0.701 nan 8.380 nan 0.000 0.450 60 S N 3.228 119.127 115.700 0.331 0.000 2.562 60 S HA 0.043 4.513 4.470 -0.000 0.000 0.221 60 S C 1.591 176.265 174.600 0.123 0.000 0.975 60 S CA -0.091 58.248 58.200 0.231 0.000 0.918 60 S CB 0.183 63.550 63.200 0.278 0.000 0.772 60 S HN 0.532 nan 8.310 nan 0.000 0.531 61 R N 0.084 120.670 120.500 0.144 0.000 2.093 61 R HA 0.082 4.422 4.340 -0.000 0.000 0.224 61 R C 0.758 176.916 176.300 -0.236 0.000 1.101 61 R CA 1.222 57.315 56.100 -0.013 0.000 0.979 61 R CB -0.282 30.077 30.300 0.099 0.000 0.877 61 R HN 0.617 nan 8.270 nan 0.000 0.441 62 W N -2.046 119.129 121.300 -0.208 0.000 2.952 62 W HA 0.166 4.826 4.660 -0.000 0.000 0.251 62 W C 1.673 177.789 176.519 -0.672 0.000 1.144 62 W CA -0.422 56.598 57.345 -0.542 0.000 1.551 62 W CB -0.770 28.161 29.460 -0.881 0.000 0.978 62 W HN -0.003 nan 8.180 nan 0.000 0.648 63 W N 0.163 121.593 121.300 0.216 0.000 2.630 63 W HA 0.226 4.886 4.660 0.000 0.000 0.271 63 W C 0.879 177.433 176.519 0.058 0.000 1.244 63 W CA 0.364 57.779 57.345 0.116 0.000 1.353 63 W CB -0.503 29.010 29.460 0.088 0.000 1.080 63 W HN -0.289 nan 8.180 nan 0.000 0.594 64 c N -0.515 118.210 118.600 0.208 0.000 3.080 64 c HA 0.706 5.276 4.570 -0.000 0.000 0.307 64 c C -0.597 173.498 174.090 0.009 0.000 1.311 64 c CA -1.377 55.002 56.329 0.083 0.000 1.533 64 c CB 1.007 43.538 42.510 0.035 0.000 1.970 64 c HN 0.191 nan 8.230 nan 0.000 0.467 65 N N 0.480 119.159 118.700 -0.035 0.000 2.408 65 N HA 0.505 5.245 4.740 -0.000 0.000 0.280 65 N C -0.070 175.391 175.510 -0.081 0.000 1.002 65 N CA -0.179 52.843 53.050 -0.047 0.000 0.907 65 N CB 1.214 39.678 38.487 -0.038 0.000 1.161 65 N HN 0.841 nan 8.380 nan 0.000 0.488 66 D N 2.082 122.447 120.400 -0.057 0.000 2.431 66 D HA 0.203 4.843 4.640 -0.000 0.000 0.213 66 D C 1.062 177.358 176.300 -0.006 0.000 1.130 66 D CA 0.039 54.007 54.000 -0.053 0.000 0.834 66 D CB -0.295 40.508 40.800 0.006 0.000 0.985 66 D HN 0.722 nan 8.370 nan 0.000 0.504 67 G N 2.003 110.796 108.800 -0.012 0.000 2.166 67 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 67 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 67 G C 0.622 175.524 174.900 0.005 0.000 0.986 67 G CA 0.493 45.589 45.100 -0.006 0.000 0.683 67 G HN 0.677 nan 8.290 nan 0.000 0.527 68 R N -1.266 119.245 120.500 0.017 0.000 2.522 68 R HA 0.379 4.719 4.340 -0.000 0.000 0.418 68 R C -0.749 175.567 176.300 0.028 0.000 0.973 68 R CA -0.141 55.973 56.100 0.023 0.000 1.096 68 R CB -0.211 30.110 30.300 0.035 0.000 1.449 68 R HN 0.156 nan 8.270 nan 0.000 0.622 69 T N 3.338 117.900 114.554 0.014 0.000 2.840 69 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 69 T C -2.746 171.939 174.700 -0.025 0.000 0.991 69 T CA -1.475 60.631 62.100 0.011 0.000 0.964 69 T CB 2.326 71.213 68.868 0.030 0.000 0.954 69 T HN 0.109 nan 8.240 nan 0.000 0.438 70 P HA 0.285 nan 4.420 nan 0.000 0.271 70 P C 0.765 178.008 177.300 -0.095 0.000 1.226 70 P CA 0.283 63.351 63.100 -0.053 0.000 0.765 70 P CB 0.632 32.310 31.700 -0.037 0.000 0.835 71 G N 2.294 111.020 108.800 -0.124 0.000 2.160 71 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 71 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 71 G C 0.163 174.902 174.900 -0.269 0.000 1.022 71 G CA -0.159 44.822 45.100 -0.199 0.000 0.741 71 G HN 0.587 nan 8.290 nan 0.000 0.508 72 S N -0.836 114.750 115.700 -0.191 0.000 2.533 72 S HA 0.396 4.866 4.470 -0.000 0.000 0.282 72 S C 1.416 175.880 174.600 -0.227 0.000 1.304 72 S CA 0.154 58.239 58.200 -0.190 0.000 1.063 72 S CB 1.294 64.431 63.200 -0.105 0.000 0.881 72 S HN 0.553 nan 8.310 nan 0.000 0.493 73 R N 1.672 122.003 120.500 -0.281 0.000 2.344 73 R HA 0.198 4.538 4.340 -0.000 0.000 0.209 73 R C 0.164 176.367 176.300 -0.162 0.000 0.886 73 R CA -0.156 55.786 56.100 -0.262 0.000 1.040 73 R CB -0.081 29.982 30.300 -0.396 0.000 1.114 73 R HN 0.646 nan 8.270 nan 0.000 0.547 74 N N 1.364 119.989 118.700 -0.124 0.000 2.699 74 N HA -0.181 4.559 4.740 -0.000 0.000 0.256 74 N C 0.485 175.987 175.510 -0.012 0.000 0.993 74 N CA 0.109 53.134 53.050 -0.042 0.000 0.759 74 N CB -0.577 37.891 38.487 -0.032 0.000 0.906 74 N HN 0.095 nan 8.380 nan 0.000 0.541 75 L N -0.718 120.478 121.223 -0.045 0.000 2.043 75 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 75 L C 2.261 179.238 176.870 0.178 0.000 1.075 75 L CA 1.536 56.387 54.840 0.019 0.000 0.752 75 L CB -1.397 40.566 42.059 -0.160 0.000 0.891 75 L HN 0.653 nan 8.230 nan 0.000 0.432 76 c N -0.494 118.266 118.600 0.267 0.000 2.539 76 c HA 0.063 4.633 4.570 -0.000 0.000 0.271 76 c C 1.120 175.279 174.090 0.115 0.000 1.412 76 c CA -0.366 56.094 56.329 0.219 0.000 1.729 76 c CB -2.090 40.563 42.510 0.239 0.000 1.739 76 c HN 0.654 nan 8.230 nan 0.000 0.570 77 N N 0.144 118.893 118.700 0.081 0.000 2.688 77 N HA -0.218 4.522 4.740 -0.000 0.000 0.258 77 N C -0.803 174.727 175.510 0.033 0.000 1.016 77 N CA 0.252 53.327 53.050 0.042 0.000 0.747 77 N CB -0.804 37.705 38.487 0.037 0.000 0.895 77 N HN 0.539 nan 8.380 nan 0.000 0.543 78 I N -0.802 119.787 120.570 0.032 0.000 2.827 78 I HA 0.465 4.635 4.170 -0.000 0.000 0.298 78 I C -2.603 173.506 176.117 -0.013 0.000 1.235 78 I CA -2.415 58.893 61.300 0.014 0.000 1.021 78 I CB 2.139 40.155 38.000 0.026 0.000 1.259 78 I HN -0.229 nan 8.210 nan 0.000 0.427 79 P HA 0.211 nan 4.420 nan 0.000 0.276 79 P C 0.364 177.593 177.300 -0.119 0.000 1.235 79 P CA -0.205 62.856 63.100 -0.066 0.000 0.772 79 P CB 0.580 32.250 31.700 -0.050 0.000 0.871 80 c N 1.565 120.031 118.600 -0.225 0.000 2.403 80 c HA -0.167 4.403 4.570 -0.000 0.000 0.279 80 c C 2.717 176.571 174.090 -0.394 0.000 1.269 80 c CA 1.976 58.036 56.329 -0.449 0.000 1.774 80 c CB -1.750 40.163 42.510 -0.995 0.000 1.993 80 c HN 0.683 nan 8.230 nan 0.000 0.496 81 S N 1.844 117.394 115.700 -0.249 0.000 2.400 81 S HA -0.146 4.324 4.470 -0.000 0.000 0.232 81 S C 1.902 176.479 174.600 -0.038 0.000 1.025 81 S CA 1.403 59.544 58.200 -0.098 0.000 0.993 81 S CB -0.534 62.640 63.200 -0.043 0.000 0.808 81 S HN 0.669 nan 8.310 nan 0.000 0.478 82 A N 1.598 124.390 122.820 -0.046 0.000 2.070 82 A HA 0.224 4.544 4.320 -0.000 0.000 0.220 82 A C 2.097 179.684 177.584 0.005 0.000 1.159 82 A CA 1.017 53.047 52.037 -0.011 0.000 0.656 82 A CB -0.704 18.289 19.000 -0.012 0.000 0.800 82 A HN 0.605 nan 8.150 nan 0.000 0.453 83 L N -1.006 120.218 121.223 0.002 0.000 2.599 83 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 83 L C 1.331 178.256 176.870 0.093 0.000 1.141 83 L CA 0.162 55.031 54.840 0.047 0.000 0.877 83 L CB -0.143 41.959 42.059 0.072 0.000 1.009 83 L HN 0.336 nan 8.230 nan 0.000 0.447 84 L N -1.509 119.770 121.223 0.093 0.000 2.693 84 L HA 0.159 4.499 4.340 -0.000 0.000 0.235 84 L C 1.297 178.220 176.870 0.088 0.000 1.127 84 L CA -0.134 54.777 54.840 0.118 0.000 0.914 84 L CB 0.432 42.581 42.059 0.150 0.000 1.193 84 L HN 0.085 nan 8.230 nan 0.000 0.502 85 S N -0.679 115.062 115.700 0.068 0.000 2.584 85 S HA 0.032 4.502 4.470 -0.000 0.000 0.270 85 S C 1.434 176.086 174.600 0.087 0.000 1.346 85 S CA -0.193 58.044 58.200 0.062 0.000 1.018 85 S CB 1.282 64.510 63.200 0.046 0.000 0.899 85 S HN 0.199 nan 8.310 nan 0.000 0.542 86 S N 1.375 117.121 115.700 0.076 0.000 2.453 86 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 86 S C 0.322 175.009 174.600 0.145 0.000 1.005 86 S CA 0.611 58.867 58.200 0.092 0.000 0.949 86 S CB -0.311 62.899 63.200 0.016 0.000 0.774 86 S HN 0.859 nan 8.310 nan 0.000 0.510 87 D N 1.423 121.882 120.400 0.098 0.000 2.313 87 D HA 0.159 4.799 4.640 -0.000 0.000 0.239 87 D C 1.078 177.403 176.300 0.042 0.000 1.142 87 D CA -0.399 53.657 54.000 0.093 0.000 0.847 87 D CB 0.395 41.239 40.800 0.073 0.000 1.082 87 D HN 0.300 nan 8.370 nan 0.000 0.480 88 I N 0.822 121.365 120.570 -0.044 0.000 3.444 88 I HA -0.022 4.148 4.170 -0.000 0.000 0.287 88 I C 1.142 177.114 176.117 -0.242 0.000 1.302 88 I CA -0.075 61.101 61.300 -0.207 0.000 1.368 88 I CB -0.421 37.320 38.000 -0.430 0.000 1.048 88 I HN 0.207 nan 8.210 nan 0.000 0.487 89 T N 2.108 116.614 114.554 -0.080 0.000 2.620 89 T HA -0.296 4.054 4.350 -0.000 0.000 0.267 89 T C 2.135 176.835 174.700 0.000 0.000 1.044 89 T CA 2.401 64.546 62.100 0.074 0.000 1.161 89 T CB -0.386 68.566 68.868 0.139 0.000 0.862 89 T HN 0.672 nan 8.240 nan 0.000 0.438 90 A N 0.974 123.788 122.820 -0.010 0.000 1.902 90 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 90 A C 2.652 180.215 177.584 -0.035 0.000 1.181 90 A CA 2.020 54.049 52.037 -0.013 0.000 0.623 90 A CB -0.922 18.078 19.000 0.000 0.000 0.818 90 A HN 0.439 nan 8.150 nan 0.000 0.443 91 S N -0.557 115.109 115.700 -0.055 0.000 2.382 91 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 91 S C 1.892 176.417 174.600 -0.125 0.000 1.027 91 S CA 1.441 59.603 58.200 -0.064 0.000 0.991 91 S CB -0.379 62.778 63.200 -0.073 0.000 0.823 91 S HN 0.350 nan 8.310 nan 0.000 0.469 92 V N 2.502 122.300 119.914 -0.193 0.000 2.307 92 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 92 V C 1.881 177.821 176.094 -0.256 0.000 1.045 92 V CA 1.647 63.776 62.300 -0.285 0.000 1.024 92 V CB -0.918 30.729 31.823 -0.293 0.000 0.651 92 V HN 0.517 nan 8.190 nan 0.000 0.449 93 N N -0.719 117.891 118.700 -0.151 0.000 2.104 93 N HA -0.251 4.489 4.740 -0.000 0.000 0.190 93 N C 1.928 177.381 175.510 -0.095 0.000 1.024 93 N CA 1.664 54.643 53.050 -0.119 0.000 0.853 93 N CB -0.310 38.149 38.487 -0.048 0.000 1.008 93 N HN 0.508 nan 8.380 nan 0.000 0.424 94 c N 0.880 119.444 118.600 -0.060 0.000 2.466 94 c HA 0.111 4.681 4.570 -0.000 0.000 0.278 94 c C 2.922 176.959 174.090 -0.088 0.000 1.288 94 c CA 0.788 57.100 56.329 -0.029 0.000 1.722 94 c CB -1.155 41.366 42.510 0.018 0.000 2.017 94 c HN 0.469 nan 8.230 nan 0.000 0.488 95 A N 0.294 123.075 122.820 -0.066 0.000 1.940 95 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 95 A C 2.212 179.805 177.584 0.015 0.000 1.176 95 A CA 1.864 53.948 52.037 0.078 0.000 0.631 95 A CB -0.584 18.402 19.000 -0.024 0.000 0.814 95 A HN 0.755 nan 8.150 nan 0.000 0.446 96 K N -0.564 119.703 120.400 -0.221 0.000 2.097 96 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 96 K C 2.201 178.833 176.600 0.052 0.000 1.049 96 K CA 1.629 57.749 56.287 -0.278 0.000 0.933 96 K CB -0.117 31.976 32.500 -0.678 0.000 0.717 96 K HN 0.518 nan 8.250 nan 0.000 0.442 97 K N 1.210 121.615 120.400 0.008 0.000 2.062 97 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 97 K C 1.993 178.600 176.600 0.012 0.000 1.051 97 K CA 0.914 57.247 56.287 0.078 0.000 0.941 97 K CB 0.019 32.585 32.500 0.110 0.000 0.719 97 K HN 0.015 nan 8.250 nan 0.000 0.440 98 I N 0.417 120.835 120.570 -0.254 0.000 2.127 98 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 98 I C 2.219 178.203 176.117 -0.223 0.000 1.075 98 I CA 0.993 61.920 61.300 -0.621 0.000 1.334 98 I CB -0.199 37.127 38.000 -1.123 0.000 1.040 98 I HN 0.056 nan 8.210 nan 0.000 0.405 99 V N -0.198 119.721 119.914 0.009 0.000 3.078 99 V HA -0.182 3.938 4.120 -0.000 0.000 0.265 99 V C 2.148 178.354 176.094 0.186 0.000 1.122 99 V CA 1.790 64.171 62.300 0.135 0.000 1.141 99 V CB -0.131 31.912 31.823 0.367 0.000 0.735 99 V HN 0.355 nan 8.190 nan 0.000 0.498 100 S N -0.396 115.417 115.700 0.189 0.000 2.561 100 S HA -0.002 4.468 4.470 -0.000 0.000 0.225 100 S C 0.688 175.361 174.600 0.122 0.000 0.977 100 S CA 0.388 58.693 58.200 0.175 0.000 0.926 100 S CB -0.238 63.078 63.200 0.192 0.000 0.769 100 S HN 0.863 nan 8.310 nan 0.000 0.533 101 D N -0.005 120.458 120.400 0.105 0.000 2.377 101 D HA 0.388 5.028 4.640 -0.000 0.000 0.245 101 D C 1.591 177.932 176.300 0.068 0.000 1.196 101 D CA 0.284 54.341 54.000 0.095 0.000 0.962 101 D CB 0.532 41.399 40.800 0.112 0.000 1.127 101 D HN 0.003 nan 8.370 nan 0.000 0.471 102 G N 0.747 109.580 108.800 0.055 0.000 2.475 102 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 102 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 102 G C 0.959 175.885 174.900 0.043 0.000 1.125 102 G CA 1.093 46.221 45.100 0.046 0.000 0.755 102 G HN 0.718 nan 8.290 nan 0.000 0.565 103 N N 0.746 119.460 118.700 0.024 0.000 2.370 103 N HA 0.311 5.051 4.740 -0.000 0.000 0.198 103 N C 1.478 176.994 175.510 0.010 0.000 1.156 103 N CA 0.556 53.616 53.050 0.018 0.000 0.839 103 N CB -0.117 38.362 38.487 -0.014 0.000 0.989 103 N HN 0.419 nan 8.380 nan 0.000 0.468 104 G N 1.893 110.713 108.800 0.034 0.000 2.629 104 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.335 104 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.335 104 G C 0.820 175.591 174.900 -0.216 0.000 1.347 104 G CA 0.829 45.943 45.100 0.024 0.000 0.979 104 G HN 0.345 nan 8.290 nan 0.000 0.534 105 M N 1.664 120.907 119.600 -0.595 0.000 2.700 105 M HA 0.014 4.494 4.480 -0.000 0.000 0.249 105 M C 1.791 177.843 176.300 -0.413 0.000 1.082 105 M CA 0.495 55.272 55.300 -0.872 0.000 1.077 105 M CB -0.378 30.820 32.600 -2.338 0.000 1.477 105 M HN 0.407 nan 8.290 nan 0.000 0.529 106 N N 0.844 119.476 118.700 -0.114 0.000 2.550 106 N HA -0.019 4.721 4.740 -0.000 0.000 0.186 106 N C 1.537 177.050 175.510 0.005 0.000 1.110 106 N CA 0.706 53.846 53.050 0.150 0.000 0.912 106 N CB 0.085 38.658 38.487 0.144 0.000 0.968 106 N HN 0.358 nan 8.380 nan 0.000 0.448 107 A N -0.077 122.618 122.820 -0.207 0.000 2.067 107 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 107 A C 0.567 177.879 177.584 -0.453 0.000 1.158 107 A CA 0.384 52.157 52.037 -0.439 0.000 0.661 107 A CB -0.115 18.385 19.000 -0.834 0.000 0.801 107 A HN 0.262 nan 8.150 nan 0.000 0.452 108 W N 0.324 121.583 121.300 -0.069 0.000 2.288 108 W HA 0.388 5.048 4.660 0.000 0.000 0.325 108 W C 0.605 177.173 176.519 0.081 0.000 1.019 108 W CA -0.977 56.363 57.345 -0.008 0.000 1.403 108 W CB 0.926 30.363 29.460 -0.037 0.000 1.226 108 W HN -0.029 nan 8.180 nan 0.000 0.391 109 V N 3.683 123.708 119.914 0.185 0.000 2.324 109 V HA -0.361 3.759 4.120 -0.000 0.000 0.250 109 V C 2.369 178.526 176.094 0.106 0.000 1.060 109 V CA 2.791 65.163 62.300 0.119 0.000 1.042 109 V CB -1.026 30.831 31.823 0.057 0.000 0.650 109 V HN 0.671 nan 8.190 nan 0.000 0.450 110 A N -1.025 121.872 122.820 0.129 0.000 1.940 110 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 110 A C 1.945 179.520 177.584 -0.015 0.000 1.176 110 A CA 2.127 54.188 52.037 0.041 0.000 0.631 110 A CB -0.908 18.156 19.000 0.107 0.000 0.814 110 A HN 0.783 nan 8.150 nan 0.000 0.446 111 W N 0.764 122.034 121.300 -0.049 0.000 2.379 111 W HA -0.149 4.511 4.660 -0.000 0.000 0.307 111 W C 2.344 178.796 176.519 -0.111 0.000 1.200 111 W CA 1.866 59.143 57.345 -0.113 0.000 1.297 111 W CB -0.153 29.248 29.460 -0.099 0.000 1.140 111 W HN 0.221 nan 8.180 nan 0.000 0.507 112 R N 0.122 120.578 120.500 -0.073 0.000 2.073 112 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 112 R C 1.923 178.012 176.300 -0.351 0.000 1.134 112 R CA 1.976 57.891 56.100 -0.309 0.000 0.952 112 R CB -1.150 29.147 30.300 -0.005 0.000 0.850 112 R HN 0.428 nan 8.270 nan 0.000 0.433 113 N N -0.032 118.526 118.700 -0.236 0.000 2.142 113 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 113 N C 1.564 176.862 175.510 -0.353 0.000 1.023 113 N CA 0.826 53.731 53.050 -0.242 0.000 0.852 113 N CB 0.047 38.429 38.487 -0.175 0.000 0.998 113 N HN -0.044 nan 8.380 nan 0.000 0.424 114 R N -0.819 119.377 120.500 -0.507 0.000 2.365 114 R HA 0.293 4.633 4.340 -0.000 0.000 0.223 114 R C 0.774 176.746 176.300 -0.546 0.000 0.899 114 R CA 0.170 55.839 56.100 -0.718 0.000 1.059 114 R CB -0.086 29.225 30.300 -1.648 0.000 1.086 114 R HN 0.295 nan 8.270 nan 0.000 0.522 115 c N -1.018 117.242 118.600 -0.567 0.000 3.054 115 c HA 0.298 4.868 4.570 -0.000 0.000 0.527 115 c C 0.797 174.474 174.090 -0.688 0.000 1.347 115 c CA -0.815 55.215 56.329 -0.499 0.000 2.453 115 c CB 0.108 42.351 42.510 -0.445 0.000 3.406 115 c HN 0.223 nan 8.230 nan 0.000 0.562 116 K N 1.578 121.233 120.400 -1.242 0.000 2.466 116 K HA 0.313 4.633 4.320 -0.000 0.000 0.278 116 K C 1.159 177.478 176.600 -0.468 0.000 1.048 116 K CA 1.315 56.915 56.287 -1.144 0.000 1.088 116 K CB -0.285 31.401 32.500 -1.358 0.000 0.884 116 K HN 0.690 nan 8.250 nan 0.000 0.478 117 G N 2.519 111.171 108.800 -0.246 0.000 2.179 117 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 117 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 117 G C 0.194 175.047 174.900 -0.078 0.000 0.977 117 G CA 0.614 45.643 45.100 -0.119 0.000 0.641 117 G HN 0.836 nan 8.290 nan 0.000 0.533 118 T N -2.473 112.034 114.554 -0.079 0.000 2.884 118 T HA 0.547 4.897 4.350 -0.000 0.000 0.277 118 T C 0.130 174.858 174.700 0.046 0.000 0.976 118 T CA 0.311 62.403 62.100 -0.013 0.000 0.956 118 T CB 1.905 70.776 68.868 0.006 0.000 1.113 118 T HN 0.086 nan 8.240 nan 0.000 0.554 119 D N 0.914 121.353 120.400 0.065 0.000 2.801 119 D HA 0.132 4.772 4.640 -0.000 0.000 0.232 119 D C 1.728 178.120 176.300 0.154 0.000 1.128 119 D CA -0.111 53.937 54.000 0.080 0.000 1.003 119 D CB -0.712 40.113 40.800 0.042 0.000 1.110 119 D HN 0.528 nan 8.370 nan 0.000 0.477 120 V N 0.575 120.618 119.914 0.215 0.000 2.527 120 V HA -0.322 3.797 4.120 -0.000 0.000 0.255 120 V C 2.050 178.359 176.094 0.359 0.000 1.081 120 V CA 2.039 64.564 62.300 0.375 0.000 1.092 120 V CB -1.027 30.960 31.823 0.274 0.000 0.673 120 V HN 0.515 nan 8.190 nan 0.000 0.470 121 Q N 0.869 120.795 119.800 0.210 0.000 2.368 121 Q HA -0.162 4.178 4.340 -0.000 0.000 0.210 121 Q C 2.141 178.220 176.000 0.133 0.000 0.982 121 Q CA 1.690 57.591 55.803 0.164 0.000 0.884 121 Q CB -0.390 28.412 28.738 0.107 0.000 0.933 121 Q HN 0.802 nan 8.270 nan 0.000 0.460 122 A N -0.330 122.542 122.820 0.087 0.000 2.067 122 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 122 A C 1.250 178.772 177.584 -0.105 0.000 1.158 122 A CA 0.819 52.826 52.037 -0.051 0.000 0.661 122 A CB -0.884 18.023 19.000 -0.155 0.000 0.801 122 A HN 0.656 nan 8.150 nan 0.000 0.452 123 W N 0.194 121.537 121.300 0.071 0.000 2.465 123 W HA 0.023 4.683 4.660 0.000 0.000 0.268 123 W C 1.807 178.358 176.519 0.053 0.000 1.242 123 W CA 1.097 58.489 57.345 0.078 0.000 1.248 123 W CB -0.104 29.423 29.460 0.112 0.000 1.118 123 W HN 0.525 nan 8.180 nan 0.000 0.587 124 I N -2.564 118.138 120.570 0.220 0.000 4.139 124 I HA 0.340 4.510 4.170 -0.000 0.000 0.335 124 I C 1.033 177.194 176.117 0.075 0.000 1.327 124 I CA -0.489 60.894 61.300 0.139 0.000 1.112 124 I CB -0.261 37.821 38.000 0.136 0.000 1.058 124 I HN -0.362 nan 8.210 nan 0.000 0.396 125 R N 2.088 122.619 120.500 0.053 0.000 2.489 125 R HA 0.402 4.742 4.340 -0.000 0.000 0.287 125 R C 1.088 177.390 176.300 0.003 0.000 1.053 125 R CA 1.482 57.595 56.100 0.021 0.000 1.036 125 R CB 0.508 30.809 30.300 0.002 0.000 0.966 125 R HN 0.550 nan 8.270 nan 0.000 0.432 126 G N 2.367 111.169 108.800 0.005 0.000 2.238 126 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 126 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 126 G C 0.014 174.917 174.900 0.005 0.000 0.996 126 G CA -0.113 44.986 45.100 -0.002 0.000 0.632 126 G HN 0.677 nan 8.290 nan 0.000 0.503 127 c N 2.032 120.640 118.600 0.014 0.000 2.520 127 c HA 0.729 5.299 4.570 -0.000 0.000 0.376 127 c C 0.727 174.827 174.090 0.015 0.000 1.268 127 c CA -0.722 55.616 56.329 0.015 0.000 2.414 127 c CB 0.979 43.502 42.510 0.022 0.000 2.521 127 c HN 0.431 nan 8.230 nan 0.000 0.618 128 R N 2.540 123.048 120.500 0.013 0.000 3.070 128 R HA 0.454 4.794 4.340 -0.000 0.000 0.252 128 R C -0.599 175.710 176.300 0.016 0.000 1.370 128 R CA 0.095 56.203 56.100 0.013 0.000 1.482 128 R CB -0.549 29.756 30.300 0.009 0.000 1.220 128 R HN 0.639 nan 8.270 nan 0.000 0.622 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.078 42.059 0.031 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502