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 1t6v_1_M 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 0.000 176.614 176.600 0.024 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.047 0.000 0.838 1 K CB 0.000 32.391 32.500 -0.181 0.000 1.064 2 V N 5.215 125.132 119.914 0.004 0.000 2.318 2 V HA 0.387 4.507 4.120 -0.000 0.000 0.271 2 V C -0.224 175.905 176.094 0.059 0.000 1.030 2 V CA -0.523 61.836 62.300 0.099 0.000 0.844 2 V CB 0.091 31.969 31.823 0.092 0.000 1.015 2 V HN 0.550 nan 8.190 nan 0.000 0.460 3 F N 2.747 122.718 119.950 0.036 0.000 2.459 3 F HA 0.506 5.033 4.527 -0.000 0.000 0.346 3 F C 1.385 177.101 175.800 -0.140 0.000 1.128 3 F CA 0.644 58.602 58.000 -0.071 0.000 1.268 3 F CB 0.757 39.670 39.000 -0.144 0.000 1.161 3 F HN 0.546 nan 8.300 nan 0.000 0.583 4 G N 2.179 110.997 108.800 0.030 0.000 2.539 4 G HA2 0.168 4.128 3.960 -0.000 0.000 0.258 4 G HA3 0.168 4.128 3.960 -0.000 0.000 0.258 4 G C 0.803 175.524 174.900 -0.297 0.000 1.202 4 G CA -0.566 44.488 45.100 -0.075 0.000 0.851 4 G HN 0.787 nan 8.290 nan 0.000 0.556 5 R N 0.027 120.322 120.500 -0.342 0.000 2.073 5 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 5 R C 2.332 178.524 176.300 -0.180 0.000 1.134 5 R CA 2.017 57.865 56.100 -0.419 0.000 0.952 5 R CB -0.539 29.761 30.300 0.001 0.000 0.850 5 R HN 0.548 nan 8.270 nan 0.000 0.433 6 c N 0.445 119.007 118.600 -0.063 0.000 2.450 6 c HA 0.002 4.572 4.570 -0.000 0.000 0.279 6 c C 2.475 176.561 174.090 -0.007 0.000 1.335 6 c CA 0.493 56.813 56.329 -0.015 0.000 1.749 6 c CB -0.652 41.861 42.510 0.004 0.000 1.963 6 c HN 0.641 nan 8.230 nan 0.000 0.501 7 E N 0.769 120.973 120.200 0.006 0.000 2.058 7 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 7 E C 2.045 178.712 176.600 0.112 0.000 0.997 7 E CA 1.267 57.719 56.400 0.087 0.000 0.801 7 E CB -0.192 29.593 29.700 0.142 0.000 0.746 7 E HN 0.509 nan 8.360 nan 0.000 0.450 8 L N 0.751 121.973 121.223 -0.003 0.000 2.056 8 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 8 L C 2.266 179.025 176.870 -0.185 0.000 1.078 8 L CA 2.052 56.713 54.840 -0.298 0.000 0.749 8 L CB -0.669 41.035 42.059 -0.593 0.000 0.901 8 L HN 0.187 nan 8.230 nan 0.000 0.433 9 A N -0.227 122.535 122.820 -0.096 0.000 1.883 9 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 9 A C 2.473 180.050 177.584 -0.011 0.000 1.186 9 A CA 2.124 54.148 52.037 -0.022 0.000 0.624 9 A CB -1.290 17.728 19.000 0.029 0.000 0.822 9 A HN 0.584 nan 8.150 nan 0.000 0.444 10 A N -0.341 122.480 122.820 0.001 0.000 1.902 10 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 10 A C 2.515 180.107 177.584 0.014 0.000 1.181 10 A CA 2.193 54.237 52.037 0.012 0.000 0.623 10 A CB -1.022 17.992 19.000 0.024 0.000 0.818 10 A HN 1.088 nan 8.150 nan 0.000 0.443 11 A N -0.503 122.333 122.820 0.027 0.000 1.877 11 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 11 A C 2.268 179.890 177.584 0.064 0.000 1.186 11 A CA 1.861 53.940 52.037 0.070 0.000 0.620 11 A CB -0.566 18.492 19.000 0.096 0.000 0.822 11 A HN 0.518 nan 8.150 nan 0.000 0.443 12 M N -0.864 118.704 119.600 -0.053 0.000 2.159 12 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 12 M C 2.265 178.520 176.300 -0.075 0.000 1.063 12 M CA 1.990 57.224 55.300 -0.110 0.000 1.110 12 M CB -0.279 32.217 32.600 -0.172 0.000 1.374 12 M HN 0.483 nan 8.290 nan 0.000 0.411 13 K N 0.529 120.906 120.400 -0.038 0.000 2.026 13 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 13 K C 1.996 178.573 176.600 -0.040 0.000 1.048 13 K CA 1.364 57.635 56.287 -0.026 0.000 0.929 13 K CB 0.012 32.512 32.500 -0.001 0.000 0.713 13 K HN 0.260 nan 8.250 nan 0.000 0.439 14 R N -0.641 119.829 120.500 -0.050 0.000 2.152 14 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 14 R C 1.612 177.795 176.300 -0.195 0.000 1.117 14 R CA 1.457 57.488 56.100 -0.115 0.000 0.981 14 R CB -0.322 29.891 30.300 -0.144 0.000 0.870 14 R HN 0.420 nan 8.270 nan 0.000 0.451 15 H N -1.026 117.974 119.070 -0.116 0.000 2.547 15 H HA 0.127 4.683 4.556 -0.000 0.000 0.266 15 H C 1.022 176.235 175.328 -0.192 0.000 0.988 15 H CA 0.572 56.525 56.048 -0.158 0.000 1.147 15 H CB 0.564 30.203 29.762 -0.205 0.000 1.365 15 H HN 0.461 nan 8.280 nan 0.000 0.589 16 G N 0.410 109.171 108.800 -0.066 0.000 2.136 16 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.242 16 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.242 16 G C 0.925 175.764 174.900 -0.102 0.000 0.989 16 G CA 0.404 45.470 45.100 -0.056 0.000 0.682 16 G HN 0.422 nan 8.290 nan 0.000 0.522 17 L N -0.018 121.062 121.223 -0.240 0.000 2.395 17 L HA 0.152 4.492 4.340 -0.000 0.000 0.218 17 L C 1.344 178.155 176.870 -0.099 0.000 1.130 17 L CA 0.549 55.135 54.840 -0.423 0.000 0.826 17 L CB -0.025 41.470 42.059 -0.940 0.000 0.941 17 L HN 0.272 nan 8.230 nan 0.000 0.451 18 D N 1.027 121.445 120.400 0.029 0.000 2.346 18 D HA -0.028 4.612 4.640 -0.000 0.000 0.260 18 D C 0.429 176.836 176.300 0.177 0.000 1.252 18 D CA 0.326 54.411 54.000 0.142 0.000 0.895 18 D CB 0.164 41.021 40.800 0.096 0.000 1.097 18 D HN 0.058 nan 8.370 nan 0.000 0.489 19 N N 2.368 121.223 118.700 0.259 0.000 2.901 19 N HA -0.287 4.453 4.740 -0.000 0.000 0.248 19 N C -0.728 174.911 175.510 0.215 0.000 1.044 19 N CA 0.286 53.459 53.050 0.205 0.000 0.847 19 N CB -2.000 36.552 38.487 0.108 0.000 1.127 19 N HN 0.548 nan 8.380 nan 0.000 0.562 20 Y N 2.648 123.072 120.300 0.206 0.000 2.544 20 Y HA 0.079 4.629 4.550 -0.000 0.000 0.330 20 Y C 1.316 177.385 175.900 0.281 0.000 1.136 20 Y CA 0.397 58.594 58.100 0.162 0.000 1.417 20 Y CB 0.472 38.947 38.460 0.025 0.000 1.229 20 Y HN 0.028 nan 8.280 nan 0.000 0.532 21 R N 3.997 124.375 120.500 -0.204 0.000 3.741 21 R HA -0.224 4.116 4.340 -0.000 0.000 0.292 21 R C 0.992 177.294 176.300 0.002 0.000 1.176 21 R CA 1.045 57.125 56.100 -0.035 0.000 0.794 21 R CB -2.166 28.232 30.300 0.163 0.000 1.213 21 R HN 1.420 nan 8.270 nan 0.000 0.494 22 G N -1.739 107.048 108.800 -0.021 0.000 2.176 22 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.253 22 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.253 22 G C -0.285 174.510 174.900 -0.176 0.000 0.979 22 G CA 0.387 45.409 45.100 -0.130 0.000 0.641 22 G HN 0.356 nan 8.290 nan 0.000 0.530 23 Y N 2.404 122.778 120.300 0.123 0.000 2.385 23 Y HA 0.539 5.089 4.550 0.000 0.000 0.341 23 Y C 1.184 177.203 175.900 0.198 0.000 0.965 23 Y CA -0.347 57.797 58.100 0.073 0.000 1.180 23 Y CB 1.168 39.549 38.460 -0.131 0.000 1.139 23 Y HN 0.379 nan 8.280 nan 0.000 0.502 24 S N 2.328 118.176 115.700 0.247 0.000 2.576 24 S HA -0.018 4.452 4.470 -0.000 0.000 0.272 24 S C 1.231 176.021 174.600 0.316 0.000 1.352 24 S CA -0.724 57.621 58.200 0.240 0.000 1.021 24 S CB 0.761 64.062 63.200 0.168 0.000 0.887 24 S HN 0.772 nan 8.310 nan 0.000 0.542 25 L N 2.867 124.270 121.223 0.300 0.000 2.051 25 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 25 L C 2.480 179.520 176.870 0.284 0.000 1.076 25 L CA 2.562 57.597 54.840 0.326 0.000 0.758 25 L CB -1.518 40.656 42.059 0.193 0.000 0.890 25 L HN 1.010 nan 8.230 nan 0.000 0.433 26 G N -0.837 108.103 108.800 0.234 0.000 2.469 26 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 26 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 26 G C 1.488 176.466 174.900 0.130 0.000 1.136 26 G CA 0.958 46.209 45.100 0.252 0.000 0.759 26 G HN 0.516 nan 8.290 nan 0.000 0.562 27 N N 0.184 118.928 118.700 0.074 0.000 2.104 27 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 27 N C 1.968 177.292 175.510 -0.310 0.000 1.024 27 N CA 1.356 54.365 53.050 -0.068 0.000 0.853 27 N CB -0.297 38.062 38.487 -0.213 0.000 1.008 27 N HN 0.626 nan 8.380 nan 0.000 0.424 28 W N 0.888 122.099 121.300 -0.149 0.000 2.453 28 W HA 0.020 4.680 4.660 -0.000 0.000 0.289 28 W C 2.327 178.704 176.519 -0.237 0.000 1.215 28 W CA -0.072 57.102 57.345 -0.286 0.000 1.297 28 W CB -0.568 28.735 29.460 -0.261 0.000 1.113 28 W HN -0.195 nan 8.180 nan 0.000 0.551 29 V N -0.439 119.517 119.914 0.069 0.000 2.323 29 V HA -0.321 3.799 4.120 -0.000 0.000 0.244 29 V C 2.195 178.175 176.094 -0.191 0.000 1.041 29 V CA 1.739 64.069 62.300 0.049 0.000 1.025 29 V CB -1.210 30.718 31.823 0.175 0.000 0.656 29 V HN 0.392 nan 8.190 nan 0.000 0.451 30 c N 0.504 118.744 118.600 -0.599 0.000 2.413 30 c HA -0.183 4.387 4.570 -0.000 0.000 0.276 30 c C 3.100 176.918 174.090 -0.454 0.000 1.236 30 c CA 1.071 56.710 56.329 -1.151 0.000 1.735 30 c CB -1.247 40.589 42.510 -1.123 0.000 2.031 30 c HN 0.592 nan 8.230 nan 0.000 0.474 31 A N 0.347 123.037 122.820 -0.217 0.000 1.883 31 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 31 A C 2.500 179.986 177.584 -0.162 0.000 1.186 31 A CA 2.493 54.455 52.037 -0.124 0.000 0.624 31 A CB -1.280 17.506 19.000 -0.357 0.000 0.822 31 A HN 0.895 nan 8.150 nan 0.000 0.444 32 A N -0.133 122.581 122.820 -0.177 0.000 1.902 32 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 32 A C 2.055 179.464 177.584 -0.292 0.000 1.181 32 A CA 2.455 54.427 52.037 -0.107 0.000 0.623 32 A CB -0.440 18.591 19.000 0.051 0.000 0.818 32 A HN 0.507 nan 8.150 nan 0.000 0.443 33 K N -0.511 119.520 120.400 -0.615 0.000 2.032 33 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 33 K C 1.275 177.354 176.600 -0.868 0.000 1.048 33 K CA 2.062 57.588 56.287 -1.268 0.000 0.927 33 K CB -0.648 30.975 32.500 -1.461 0.000 0.712 33 K HN 0.381 nan 8.250 nan 0.000 0.441 34 F N 0.923 120.683 119.950 -0.316 0.000 2.569 34 F HA 0.154 4.681 4.527 -0.000 0.000 0.295 34 F C 2.116 177.860 175.800 -0.094 0.000 1.115 34 F CA 0.494 58.391 58.000 -0.171 0.000 1.450 34 F CB 0.011 38.927 39.000 -0.141 0.000 1.107 34 F HN 0.061 nan 8.300 nan 0.000 0.563 35 E N -0.166 120.063 120.200 0.047 0.000 2.051 35 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 35 E C 1.957 178.576 176.600 0.033 0.000 0.979 35 E CA 1.687 58.135 56.400 0.079 0.000 0.803 35 E CB -0.303 29.472 29.700 0.125 0.000 0.761 35 E HN 0.390 nan 8.360 nan 0.000 0.451 36 S N -0.747 114.938 115.700 -0.025 0.000 2.733 36 S HA 0.103 4.573 4.470 -0.000 0.000 0.247 36 S C 0.497 175.071 174.600 -0.044 0.000 1.043 36 S CA 0.168 58.366 58.200 -0.003 0.000 1.066 36 S CB 0.269 63.495 63.200 0.043 0.000 1.045 36 S HN 0.082 nan 8.310 nan 0.000 0.586 37 N N 1.051 119.643 118.700 -0.180 0.000 2.725 37 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 37 N C -0.427 175.017 175.510 -0.110 0.000 1.103 37 N CA 0.905 53.796 53.050 -0.264 0.000 0.707 37 N CB -2.303 36.117 38.487 -0.111 0.000 1.043 37 N HN 0.541 nan 8.380 nan 0.000 0.553 38 F N -3.739 116.207 119.950 -0.007 0.000 2.953 38 F HA -0.266 4.261 4.527 -0.000 0.000 0.292 38 F C 0.733 176.612 175.800 0.132 0.000 0.747 38 F CA 0.796 58.827 58.000 0.052 0.000 1.222 38 F CB -2.119 36.933 39.000 0.086 0.000 1.457 38 F HN 0.442 nan 8.300 nan 0.000 0.383 39 N N 0.856 119.693 118.700 0.228 0.000 2.485 39 N HA 0.297 5.037 4.740 -0.000 0.000 0.243 39 N C 1.134 176.745 175.510 0.169 0.000 0.987 39 N CA 0.565 53.723 53.050 0.180 0.000 0.940 39 N CB 1.076 39.630 38.487 0.111 0.000 1.122 39 N HN 0.200 nan 8.380 nan 0.000 0.509 40 T N 0.526 115.201 114.554 0.202 0.000 2.977 40 T HA -0.126 4.223 4.350 -0.000 0.000 0.271 40 T C 0.850 175.630 174.700 0.134 0.000 1.105 40 T CA 1.105 63.313 62.100 0.179 0.000 1.116 40 T CB -0.021 68.967 68.868 0.200 0.000 0.878 40 T HN 0.413 nan 8.240 nan 0.000 0.509 41 Q N 0.768 120.637 119.800 0.114 0.000 2.319 41 Q HA 0.491 4.831 4.340 -0.000 0.000 0.202 41 Q C 0.870 176.926 176.000 0.093 0.000 0.896 41 Q CA 0.111 55.975 55.803 0.102 0.000 0.942 41 Q CB 0.016 28.802 28.738 0.079 0.000 1.083 41 Q HN 0.738 nan 8.270 nan 0.000 0.510 42 A N 2.054 124.925 122.820 0.085 0.000 2.520 42 A HA 0.307 4.627 4.320 -0.000 0.000 0.245 42 A C 0.386 177.985 177.584 0.024 0.000 1.072 42 A CA 0.400 52.468 52.037 0.052 0.000 0.761 42 A CB -0.032 18.997 19.000 0.049 0.000 1.004 42 A HN 0.230 nan 8.150 nan 0.000 0.499 43 T N 0.685 115.221 114.554 -0.030 0.000 2.928 43 T HA 0.604 4.954 4.350 -0.000 0.000 0.296 43 T C -1.051 173.566 174.700 -0.138 0.000 1.000 43 T CA -0.999 61.010 62.100 -0.152 0.000 0.989 43 T CB 1.112 69.893 68.868 -0.145 0.000 1.005 43 T HN 0.534 nan 8.240 nan 0.000 0.442 44 N N 2.393 120.984 118.700 -0.181 0.000 2.461 44 N HA 0.313 5.053 4.740 -0.000 0.000 0.284 44 N C -0.758 174.680 175.510 -0.120 0.000 1.049 44 N CA -0.692 52.294 53.050 -0.107 0.000 0.889 44 N CB 2.918 41.374 38.487 -0.051 0.000 1.365 44 N HN 0.654 nan 8.380 nan 0.000 0.499 45 R N 1.732 122.181 120.500 -0.085 0.000 2.543 45 R HA 0.180 4.520 4.340 -0.000 0.000 0.277 45 R C -0.436 175.849 176.300 -0.025 0.000 1.074 45 R CA 0.034 56.100 56.100 -0.057 0.000 1.076 45 R CB 0.537 30.817 30.300 -0.033 0.000 0.993 45 R HN 0.534 nan 8.270 nan 0.000 0.459 46 N N -0.143 118.552 118.700 -0.008 0.000 2.443 46 N HA 0.109 4.849 4.740 -0.000 0.000 0.293 46 N C 0.621 176.139 175.510 0.014 0.000 1.159 46 N CA -0.459 52.597 53.050 0.011 0.000 0.904 46 N CB 1.719 40.224 38.487 0.030 0.000 1.214 46 N HN 0.656 nan 8.380 nan 0.000 0.513 47 T N -2.943 111.621 114.554 0.017 0.000 3.007 47 T HA -0.166 4.184 4.350 -0.000 0.000 0.270 47 T C 0.942 175.652 174.700 0.017 0.000 1.107 47 T CA 1.086 63.195 62.100 0.015 0.000 1.118 47 T CB -0.331 68.546 68.868 0.014 0.000 0.889 47 T HN 0.666 nan 8.240 nan 0.000 0.506 48 D N 0.679 121.094 120.400 0.025 0.000 2.340 48 D HA 0.229 4.869 4.640 -0.000 0.000 0.220 48 D C 1.674 177.983 176.300 0.016 0.000 1.039 48 D CA 0.545 54.559 54.000 0.024 0.000 0.866 48 D CB -0.694 40.130 40.800 0.041 0.000 0.913 48 D HN 0.574 nan 8.370 nan 0.000 0.523 49 G N 0.094 108.903 108.800 0.015 0.000 2.195 49 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 49 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 49 G C 0.467 175.380 174.900 0.021 0.000 0.984 49 G CA 0.443 45.550 45.100 0.012 0.000 0.633 49 G HN 0.844 nan 8.290 nan 0.000 0.525 50 S N -0.413 115.304 115.700 0.030 0.000 2.624 50 S HA 0.740 5.210 4.470 -0.000 0.000 0.263 50 S C 0.012 174.637 174.600 0.042 0.000 1.287 50 S CA 0.773 59.005 58.200 0.053 0.000 0.990 50 S CB 2.034 65.278 63.200 0.072 0.000 0.950 50 S HN 0.734 nan 8.310 nan 0.000 0.561 51 T N 1.288 115.876 114.554 0.056 0.000 2.909 51 T HA 0.480 4.830 4.350 -0.000 0.000 0.299 51 T C -1.693 172.934 174.700 -0.122 0.000 1.073 51 T CA -0.714 61.324 62.100 -0.104 0.000 0.999 51 T CB 1.514 70.238 68.868 -0.239 0.000 1.098 51 T HN 0.645 nan 8.240 nan 0.000 0.477 52 D N 1.343 121.620 120.400 -0.203 0.000 2.168 52 D HA 0.438 5.078 4.640 -0.000 0.000 0.246 52 D C -1.004 175.150 176.300 -0.243 0.000 1.050 52 D CA -0.060 53.899 54.000 -0.069 0.000 0.857 52 D CB 1.161 41.972 40.800 0.017 0.000 1.169 52 D HN 0.420 nan 8.370 nan 0.000 0.453 53 Y N 0.360 120.719 120.300 0.097 0.000 2.350 53 Y HA 0.520 5.070 4.550 -0.000 0.000 0.338 53 Y C 1.061 177.013 175.900 0.087 0.000 0.961 53 Y CA -0.347 57.804 58.100 0.084 0.000 1.100 53 Y CB 2.101 40.607 38.460 0.077 0.000 1.179 53 Y HN 0.648 nan 8.280 nan 0.000 0.454 54 G N 1.781 110.708 108.800 0.213 0.000 2.660 54 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.247 54 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.247 54 G C 0.407 175.382 174.900 0.125 0.000 1.328 54 G CA -0.235 44.964 45.100 0.165 0.000 0.884 54 G HN 0.747 nan 8.290 nan 0.000 0.531 55 I N -0.268 120.363 120.570 0.101 0.000 2.300 55 I HA -0.057 4.113 4.170 -0.000 0.000 0.252 55 I C 2.008 178.151 176.117 0.043 0.000 1.119 55 I CA 2.207 63.547 61.300 0.065 0.000 1.384 55 I CB -0.120 37.890 38.000 0.017 0.000 1.062 55 I HN 0.410 nan 8.210 nan 0.000 0.426 56 L N 0.107 121.377 121.223 0.078 0.000 2.959 56 L HA 0.255 4.595 4.340 -0.000 0.000 0.259 56 L C -0.024 177.056 176.870 0.350 0.000 1.185 56 L CA -0.173 54.753 54.840 0.143 0.000 0.998 56 L CB 0.199 42.293 42.059 0.059 0.000 1.337 56 L HN 0.127 nan 8.230 nan 0.000 0.555 57 Q N 1.257 121.198 119.800 0.235 0.000 2.460 57 Q HA -0.170 4.170 4.340 -0.000 0.000 0.311 57 Q C -0.318 175.813 176.000 0.219 0.000 1.396 57 Q CA 0.722 56.651 55.803 0.210 0.000 0.838 57 Q CB -1.348 27.504 28.738 0.190 0.000 1.140 57 Q HN 0.270 nan 8.270 nan 0.000 0.415 58 I N 1.058 121.774 120.570 0.243 0.000 2.496 58 I HA 0.099 4.269 4.170 -0.000 0.000 0.285 58 I C 1.292 177.601 176.117 0.321 0.000 1.080 58 I CA -0.010 61.430 61.300 0.234 0.000 1.404 58 I CB 0.488 38.619 38.000 0.218 0.000 1.403 58 I HN 0.212 nan 8.210 nan 0.000 0.539 59 N N 3.650 122.570 118.700 0.366 0.000 2.499 59 N HA 0.039 4.779 4.740 -0.000 0.000 0.281 59 N C 0.807 176.526 175.510 0.349 0.000 1.098 59 N CA -0.058 53.211 53.050 0.364 0.000 0.979 59 N CB 1.280 40.004 38.487 0.395 0.000 1.121 59 N HN 0.629 nan 8.380 nan 0.000 0.466 60 S N 2.933 118.810 115.700 0.294 0.000 2.593 60 S HA 0.026 4.496 4.470 -0.000 0.000 0.217 60 S C 1.515 176.149 174.600 0.058 0.000 0.966 60 S CA 0.033 58.355 58.200 0.205 0.000 0.914 60 S CB 0.127 63.500 63.200 0.288 0.000 0.776 60 S HN 0.720 nan 8.310 nan 0.000 0.523 61 R N -0.747 119.759 120.500 0.011 0.000 2.156 61 R HA 0.253 4.593 4.340 -0.000 0.000 0.207 61 R C 1.133 177.138 176.300 -0.492 0.000 1.040 61 R CA 0.660 56.619 56.100 -0.236 0.000 1.013 61 R CB 0.005 30.146 30.300 -0.265 0.000 0.931 61 R HN 0.532 nan 8.270 nan 0.000 0.465 62 W N -1.973 119.196 121.300 -0.219 0.000 2.777 62 W HA 0.246 4.906 4.660 0.000 0.000 0.260 62 W C 1.037 177.153 176.519 -0.671 0.000 1.194 62 W CA -0.371 56.636 57.345 -0.563 0.000 1.447 62 W CB 0.095 29.039 29.460 -0.860 0.000 1.009 62 W HN 0.020 nan 8.180 nan 0.000 0.613 63 W N -1.018 120.395 121.300 0.189 0.000 2.952 63 W HA 0.207 4.867 4.660 0.000 0.000 0.251 63 W C 0.732 177.292 176.519 0.068 0.000 1.144 63 W CA 0.215 57.634 57.345 0.123 0.000 1.551 63 W CB -0.259 29.263 29.460 0.103 0.000 0.978 63 W HN -0.356 nan 8.180 nan 0.000 0.648 64 c N 0.049 118.793 118.600 0.241 0.000 2.848 64 c HA 0.696 5.266 4.570 -0.000 0.000 0.317 64 c C -0.442 173.668 174.090 0.034 0.000 1.260 64 c CA -1.166 55.233 56.329 0.117 0.000 1.656 64 c CB 0.975 43.540 42.510 0.092 0.000 2.174 64 c HN 0.208 nan 8.230 nan 0.000 0.479 65 N N 1.092 119.780 118.700 -0.020 0.000 2.437 65 N HA 0.366 5.106 4.740 -0.000 0.000 0.259 65 N C 0.094 175.551 175.510 -0.089 0.000 0.983 65 N CA -0.118 52.905 53.050 -0.044 0.000 0.937 65 N CB 0.975 39.438 38.487 -0.040 0.000 1.122 65 N HN 0.863 nan 8.380 nan 0.000 0.499 66 D N 2.407 122.764 120.400 -0.071 0.000 2.395 66 D HA 0.187 4.827 4.640 -0.000 0.000 0.213 66 D C 1.081 177.363 176.300 -0.030 0.000 1.110 66 D CA 0.257 54.201 54.000 -0.094 0.000 0.835 66 D CB -0.370 40.391 40.800 -0.065 0.000 0.965 66 D HN 0.693 nan 8.370 nan 0.000 0.505 67 G N 1.090 109.875 108.800 -0.025 0.000 2.184 67 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 67 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 67 G C 1.086 175.984 174.900 -0.004 0.000 0.975 67 G CA 0.258 45.348 45.100 -0.016 0.000 0.642 67 G HN 0.407 nan 8.290 nan 0.000 0.536 68 R N -0.242 120.265 120.500 0.011 0.000 2.549 68 R HA 0.183 4.523 4.340 -0.000 0.000 0.361 68 R C -0.377 175.934 176.300 0.017 0.000 0.969 68 R CA 0.405 56.517 56.100 0.021 0.000 1.158 68 R CB 0.924 31.252 30.300 0.046 0.000 1.456 68 R HN 0.299 nan 8.270 nan 0.000 0.540 69 T N 3.037 117.592 114.554 0.003 0.000 2.815 69 T HA 0.363 4.713 4.350 -0.000 0.000 0.289 69 T C -2.615 172.056 174.700 -0.048 0.000 1.000 69 T CA -1.415 60.678 62.100 -0.012 0.000 0.958 69 T CB 2.495 71.363 68.868 0.000 0.000 0.944 69 T HN -0.124 nan 8.240 nan 0.000 0.442 70 P HA 0.338 nan 4.420 nan 0.000 0.269 70 P C 1.058 178.288 177.300 -0.117 0.000 1.209 70 P CA 0.580 63.637 63.100 -0.072 0.000 0.776 70 P CB 0.355 32.021 31.700 -0.056 0.000 0.876 71 G N 1.133 109.851 108.800 -0.136 0.000 2.148 71 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 71 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 71 G C 0.426 175.157 174.900 -0.282 0.000 0.981 71 G CA 0.186 45.163 45.100 -0.205 0.000 0.670 71 G HN 0.786 nan 8.290 nan 0.000 0.528 72 S N -0.637 114.934 115.700 -0.214 0.000 2.516 72 S HA 0.461 4.931 4.470 -0.000 0.000 0.282 72 S C 1.630 176.089 174.600 -0.235 0.000 1.286 72 S CA 0.432 58.497 58.200 -0.224 0.000 1.066 72 S CB 0.616 63.739 63.200 -0.129 0.000 0.884 72 S HN 0.477 nan 8.310 nan 0.000 0.491 73 R N 2.925 123.245 120.500 -0.300 0.000 2.225 73 R HA 0.184 4.524 4.340 -0.000 0.000 0.194 73 R C 0.393 176.604 176.300 -0.148 0.000 0.957 73 R CA 0.246 56.193 56.100 -0.254 0.000 1.042 73 R CB -0.142 29.938 30.300 -0.367 0.000 1.004 73 R HN 0.789 nan 8.270 nan 0.000 0.509 74 N N 1.281 119.914 118.700 -0.112 0.000 2.705 74 N HA -0.189 4.551 4.740 -0.000 0.000 0.255 74 N C 0.177 175.697 175.510 0.017 0.000 1.008 74 N CA 0.229 53.265 53.050 -0.023 0.000 0.742 74 N CB -1.037 37.437 38.487 -0.021 0.000 0.906 74 N HN 0.270 nan 8.380 nan 0.000 0.541 75 L N -1.450 119.775 121.223 0.003 0.000 2.265 75 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 75 L C 2.086 179.099 176.870 0.238 0.000 1.117 75 L CA 1.188 56.073 54.840 0.075 0.000 0.782 75 L CB -0.253 41.748 42.059 -0.098 0.000 0.914 75 L HN 0.484 nan 8.230 nan 0.000 0.441 76 c N -0.149 118.638 118.600 0.312 0.000 2.562 76 c HA 0.091 4.661 4.570 -0.000 0.000 0.266 76 c C 1.035 175.201 174.090 0.127 0.000 1.382 76 c CA -0.530 55.940 56.329 0.235 0.000 1.742 76 c CB -1.383 41.277 42.510 0.249 0.000 1.812 76 c HN 0.617 nan 8.230 nan 0.000 0.559 77 N N 1.437 120.194 118.700 0.095 0.000 2.738 77 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 77 N C -0.602 174.932 175.510 0.039 0.000 1.047 77 N CA 1.466 54.547 53.050 0.052 0.000 0.707 77 N CB -1.386 37.129 38.487 0.047 0.000 0.937 77 N HN 0.768 nan 8.380 nan 0.000 0.545 78 I N -4.257 116.336 120.570 0.038 0.000 2.722 78 I HA 0.610 4.780 4.170 -0.000 0.000 0.295 78 I C -2.886 173.225 176.117 -0.009 0.000 1.161 78 I CA -2.429 58.881 61.300 0.016 0.000 1.032 78 I CB 2.786 40.802 38.000 0.025 0.000 1.244 78 I HN -0.320 nan 8.210 nan 0.000 0.421 79 P HA 0.189 nan 4.420 nan 0.000 0.271 79 P C 0.455 177.681 177.300 -0.122 0.000 1.216 79 P CA -0.271 62.785 63.100 -0.073 0.000 0.771 79 P CB 0.808 32.470 31.700 -0.063 0.000 0.864 80 c N 1.464 119.924 118.600 -0.234 0.000 2.411 80 c HA -0.141 4.429 4.570 -0.000 0.000 0.279 80 c C 2.726 176.577 174.090 -0.398 0.000 1.288 80 c CA 1.813 57.875 56.329 -0.446 0.000 1.764 80 c CB -1.772 40.115 42.510 -1.038 0.000 1.974 80 c HN 0.691 nan 8.230 nan 0.000 0.498 81 S N 1.703 117.236 115.700 -0.279 0.000 2.423 81 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 81 S C 1.906 176.471 174.600 -0.058 0.000 1.014 81 S CA 1.211 59.330 58.200 -0.135 0.000 0.965 81 S CB -0.464 62.686 63.200 -0.083 0.000 0.785 81 S HN 0.618 nan 8.310 nan 0.000 0.495 82 A N 1.546 124.332 122.820 -0.056 0.000 2.131 82 A HA 0.191 4.511 4.320 -0.000 0.000 0.220 82 A C 2.023 179.606 177.584 -0.002 0.000 1.158 82 A CA 1.097 53.122 52.037 -0.021 0.000 0.665 82 A CB -0.699 18.289 19.000 -0.019 0.000 0.795 82 A HN 0.631 nan 8.150 nan 0.000 0.460 83 L N -1.043 120.179 121.223 -0.001 0.000 2.607 83 L HA 0.229 4.569 4.340 -0.000 0.000 0.228 83 L C 0.084 177.004 176.870 0.083 0.000 1.123 83 L CA -0.058 54.808 54.840 0.043 0.000 0.890 83 L CB -0.018 42.086 42.059 0.075 0.000 1.103 83 L HN 0.228 nan 8.230 nan 0.000 0.468 84 L N 0.013 121.280 121.223 0.073 0.000 2.828 84 L HA 0.310 4.650 4.340 -0.000 0.000 0.233 84 L C 0.128 177.040 176.870 0.069 0.000 1.250 84 L CA 0.059 54.958 54.840 0.098 0.000 1.125 84 L CB 0.482 42.612 42.059 0.119 0.000 1.432 84 L HN 0.014 nan 8.230 nan 0.000 0.444 85 S N -1.046 114.695 115.700 0.069 0.000 2.548 85 S HA 0.295 4.765 4.470 -0.000 0.000 0.286 85 S C 1.043 175.690 174.600 0.079 0.000 1.098 85 S CA -0.249 57.986 58.200 0.057 0.000 0.930 85 S CB 1.846 65.072 63.200 0.043 0.000 1.070 85 S HN 0.469 nan 8.310 nan 0.000 0.480 86 S N 1.844 117.578 115.700 0.056 0.000 2.469 86 S HA -0.052 4.418 4.470 -0.000 0.000 0.238 86 S C 0.439 175.109 174.600 0.118 0.000 0.998 86 S CA 0.677 58.910 58.200 0.056 0.000 0.957 86 S CB -0.348 62.839 63.200 -0.022 0.000 0.764 86 S HN 0.738 nan 8.310 nan 0.000 0.514 87 D N 1.898 122.353 120.400 0.091 0.000 2.316 87 D HA 0.187 4.827 4.640 -0.000 0.000 0.245 87 D C 1.038 177.374 176.300 0.060 0.000 1.171 87 D CA -0.575 53.481 54.000 0.094 0.000 0.856 87 D CB 0.879 41.717 40.800 0.063 0.000 1.090 87 D HN 0.479 nan 8.370 nan 0.000 0.476 88 I N 1.022 121.609 120.570 0.028 0.000 3.564 88 I HA -0.019 4.151 4.170 -0.000 0.000 0.294 88 I C 1.233 177.167 176.117 -0.304 0.000 1.289 88 I CA -0.142 61.077 61.300 -0.134 0.000 1.325 88 I CB -0.084 37.777 38.000 -0.232 0.000 1.039 88 I HN 0.080 nan 8.210 nan 0.000 0.474 89 T N 1.999 116.419 114.554 -0.223 0.000 2.635 89 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 89 T C 2.152 176.758 174.700 -0.157 0.000 1.040 89 T CA 2.208 64.186 62.100 -0.203 0.000 1.156 89 T CB -0.333 68.564 68.868 0.048 0.000 0.863 89 T HN 0.642 nan 8.240 nan 0.000 0.430 90 A N 1.135 123.905 122.820 -0.084 0.000 1.933 90 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 90 A C 2.629 180.171 177.584 -0.071 0.000 1.175 90 A CA 1.971 53.975 52.037 -0.055 0.000 0.628 90 A CB -0.840 18.147 19.000 -0.021 0.000 0.814 90 A HN 0.445 nan 8.150 nan 0.000 0.444 91 S N -0.482 115.166 115.700 -0.087 0.000 2.368 91 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 91 S C 1.890 176.400 174.600 -0.151 0.000 1.030 91 S CA 1.381 59.535 58.200 -0.076 0.000 0.999 91 S CB -0.413 62.749 63.200 -0.064 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.928 122.681 119.914 -0.269 0.000 2.295 92 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 92 V C 2.152 178.060 176.094 -0.310 0.000 1.049 92 V CA 1.545 63.619 62.300 -0.376 0.000 1.024 92 V CB -0.704 30.809 31.823 -0.516 0.000 0.648 92 V HN 0.433 nan 8.190 nan 0.000 0.447 93 N N -0.748 117.828 118.700 -0.207 0.000 2.188 93 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 93 N C 1.839 177.285 175.510 -0.105 0.000 1.018 93 N CA 1.643 54.604 53.050 -0.148 0.000 0.858 93 N CB -0.695 37.745 38.487 -0.078 0.000 0.989 93 N HN 0.548 nan 8.380 nan 0.000 0.426 94 c N 0.981 119.536 118.600 -0.075 0.000 2.453 94 c HA 0.114 4.684 4.570 -0.000 0.000 0.277 94 c C 2.803 176.841 174.090 -0.086 0.000 1.262 94 c CA 1.022 57.327 56.329 -0.040 0.000 1.718 94 c CB -1.178 41.337 42.510 0.008 0.000 2.031 94 c HN 0.470 nan 8.230 nan 0.000 0.480 95 A N 0.369 123.159 122.820 -0.051 0.000 1.917 95 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 95 A C 2.188 179.773 177.584 0.001 0.000 1.182 95 A CA 2.056 54.146 52.037 0.089 0.000 0.633 95 A CB -0.630 18.364 19.000 -0.010 0.000 0.819 95 A HN 0.772 nan 8.150 nan 0.000 0.448 96 K N -0.520 119.748 120.400 -0.220 0.000 2.097 96 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 96 K C 2.213 178.844 176.600 0.052 0.000 1.049 96 K CA 1.580 57.728 56.287 -0.233 0.000 0.933 96 K CB -0.138 32.058 32.500 -0.506 0.000 0.717 96 K HN 0.542 nan 8.250 nan 0.000 0.442 97 K N 1.312 121.711 120.400 -0.001 0.000 2.026 97 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 97 K C 2.019 178.617 176.600 -0.004 0.000 1.048 97 K CA 1.224 57.540 56.287 0.048 0.000 0.929 97 K CB -0.047 32.494 32.500 0.069 0.000 0.713 97 K HN 0.042 nan 8.250 nan 0.000 0.439 98 I N 0.445 120.884 120.570 -0.218 0.000 2.142 98 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 98 I C 2.298 178.355 176.117 -0.101 0.000 1.078 98 I CA 0.936 61.958 61.300 -0.463 0.000 1.343 98 I CB -0.202 37.245 38.000 -0.921 0.000 1.046 98 I HN 0.054 nan 8.210 nan 0.000 0.405 99 V N -0.150 119.834 119.914 0.116 0.000 3.141 99 V HA -0.144 3.976 4.120 -0.000 0.000 0.265 99 V C 2.054 178.286 176.094 0.230 0.000 1.126 99 V CA 1.669 64.109 62.300 0.233 0.000 1.141 99 V CB -0.102 31.993 31.823 0.454 0.000 0.743 99 V HN 0.348 nan 8.190 nan 0.000 0.492 100 S N -0.235 115.588 115.700 0.205 0.000 2.603 100 S HA 0.093 4.563 4.470 -0.000 0.000 0.220 100 S C 0.308 174.977 174.600 0.115 0.000 0.967 100 S CA 0.367 58.668 58.200 0.168 0.000 0.920 100 S CB -0.111 63.195 63.200 0.176 0.000 0.773 100 S HN 0.781 nan 8.310 nan 0.000 0.529 101 D N -1.985 118.478 120.400 0.106 0.000 2.825 101 D HA 0.552 5.192 4.640 -0.000 0.000 0.327 101 D C 0.559 176.901 176.300 0.072 0.000 1.277 101 D CA 0.666 54.718 54.000 0.088 0.000 0.950 101 D CB 0.642 41.504 40.800 0.103 0.000 1.438 101 D HN 0.148 nan 8.370 nan 0.000 0.526 102 G N 0.838 109.672 108.800 0.058 0.000 2.574 102 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.286 102 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.286 102 G C 0.325 175.241 174.900 0.027 0.000 1.212 102 G CA 0.669 45.789 45.100 0.033 0.000 0.979 102 G HN 0.916 nan 8.290 nan 0.000 0.557 103 N N 2.244 120.948 118.700 0.006 0.000 2.327 103 N HA 0.452 5.192 4.740 -0.000 0.000 0.231 103 N C 1.410 176.943 175.510 0.039 0.000 1.130 103 N CA 1.381 54.446 53.050 0.024 0.000 0.845 103 N CB -0.095 38.398 38.487 0.010 0.000 1.073 103 N HN 2.293 nan 8.380 nan 0.000 0.496 104 G N 1.624 110.452 108.800 0.046 0.000 2.596 104 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.295 104 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.295 104 G C 0.748 175.565 174.900 -0.138 0.000 1.240 104 G CA 0.533 45.674 45.100 0.069 0.000 0.985 104 G HN 0.315 nan 8.290 nan 0.000 0.555 105 M N 1.639 120.915 119.600 -0.540 0.000 2.630 105 M HA 0.016 4.496 4.480 -0.000 0.000 0.254 105 M C 2.061 178.135 176.300 -0.377 0.000 1.092 105 M CA 0.659 55.436 55.300 -0.871 0.000 1.087 105 M CB -0.417 30.681 32.600 -2.503 0.000 1.453 105 M HN 0.486 nan 8.290 nan 0.000 0.509 106 N N 1.023 119.700 118.700 -0.039 0.000 2.519 106 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 106 N C 1.613 177.154 175.510 0.053 0.000 1.062 106 N CA 1.099 54.283 53.050 0.223 0.000 0.910 106 N CB -0.032 38.571 38.487 0.193 0.000 0.958 106 N HN 0.359 nan 8.380 nan 0.000 0.445 107 A N 0.537 123.270 122.820 -0.145 0.000 2.024 107 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 107 A C 0.755 178.065 177.584 -0.457 0.000 1.164 107 A CA 0.597 52.401 52.037 -0.388 0.000 0.643 107 A CB -0.262 18.300 19.000 -0.730 0.000 0.806 107 A HN 0.317 nan 8.150 nan 0.000 0.451 108 W N 0.484 121.744 121.300 -0.067 0.000 2.367 108 W HA 0.365 5.025 4.660 0.000 0.000 0.329 108 W C 0.654 177.224 176.519 0.086 0.000 1.066 108 W CA -0.813 56.528 57.345 -0.008 0.000 1.435 108 W CB 0.808 30.232 29.460 -0.060 0.000 1.296 108 W HN 0.008 nan 8.180 nan 0.000 0.401 109 V N 3.658 123.667 119.914 0.159 0.000 2.380 109 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 109 V C 2.296 178.460 176.094 0.117 0.000 1.063 109 V CA 2.655 65.024 62.300 0.115 0.000 1.055 109 V CB -0.936 30.920 31.823 0.056 0.000 0.657 109 V HN 0.668 nan 8.190 nan 0.000 0.455 110 A N -1.125 121.789 122.820 0.156 0.000 1.930 110 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 110 A C 1.934 179.559 177.584 0.068 0.000 1.175 110 A CA 1.722 53.820 52.037 0.102 0.000 0.627 110 A CB -0.834 18.262 19.000 0.161 0.000 0.815 110 A HN 0.748 nan 8.150 nan 0.000 0.443 111 W N 0.919 122.219 121.300 -0.002 0.000 2.355 111 W HA -0.187 4.473 4.660 -0.000 0.000 0.309 111 W C 2.291 178.762 176.519 -0.079 0.000 1.206 111 W CA 1.999 59.298 57.345 -0.077 0.000 1.284 111 W CB -0.156 29.236 29.460 -0.113 0.000 1.145 111 W HN 0.235 nan 8.180 nan 0.000 0.502 112 R N -0.139 120.375 120.500 0.023 0.000 2.105 112 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 112 R C 1.979 178.101 176.300 -0.296 0.000 1.135 112 R CA 1.610 57.587 56.100 -0.205 0.000 0.967 112 R CB -0.825 29.485 30.300 0.017 0.000 0.861 112 R HN 0.237 nan 8.270 nan 0.000 0.442 113 N N 0.443 119.011 118.700 -0.220 0.000 2.173 113 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 113 N C 1.462 176.776 175.510 -0.328 0.000 1.025 113 N CA 1.259 54.171 53.050 -0.230 0.000 0.852 113 N CB 0.262 38.638 38.487 -0.184 0.000 0.998 113 N HN -0.008 nan 8.380 nan 0.000 0.427 114 R N -0.920 119.319 120.500 -0.437 0.000 2.279 114 R HA 0.294 4.634 4.340 -0.000 0.000 0.195 114 R C 1.675 177.726 176.300 -0.414 0.000 0.905 114 R CA 0.276 56.041 56.100 -0.558 0.000 1.044 114 R CB -0.579 29.014 30.300 -1.179 0.000 1.056 114 R HN 0.337 nan 8.270 nan 0.000 0.535 115 c N 0.443 118.746 118.600 -0.495 0.000 2.406 115 c HA 0.246 4.816 4.570 -0.000 0.000 0.343 115 c C 1.265 174.991 174.090 -0.608 0.000 1.397 115 c CA -0.616 55.436 56.329 -0.462 0.000 2.069 115 c CB 0.091 42.292 42.510 -0.514 0.000 2.374 115 c HN 0.259 nan 8.230 nan 0.000 0.545 116 K N 1.210 120.930 120.400 -1.133 0.000 2.511 116 K HA 0.293 4.613 4.320 -0.000 0.000 0.280 116 K C 1.143 177.496 176.600 -0.411 0.000 1.008 116 K CA 1.239 56.944 56.287 -0.970 0.000 1.050 116 K CB -0.143 31.629 32.500 -1.213 0.000 0.889 116 K HN 0.658 nan 8.250 nan 0.000 0.484 117 G N 2.411 111.082 108.800 -0.215 0.000 2.184 117 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 117 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 117 G C 0.144 175.003 174.900 -0.068 0.000 0.975 117 G CA 0.778 45.813 45.100 -0.109 0.000 0.642 117 G HN 0.867 nan 8.290 nan 0.000 0.536 118 T N -2.530 111.990 114.554 -0.056 0.000 2.937 118 T HA 0.560 4.910 4.350 -0.000 0.000 0.283 118 T C -0.250 174.488 174.700 0.063 0.000 1.012 118 T CA 0.140 62.247 62.100 0.011 0.000 0.997 118 T CB 2.128 71.023 68.868 0.045 0.000 1.136 118 T HN 0.102 nan 8.240 nan 0.000 0.551 119 D N 1.237 121.684 120.400 0.079 0.000 2.455 119 D HA 0.122 4.762 4.640 -0.000 0.000 0.234 119 D C 1.530 177.936 176.300 0.177 0.000 1.224 119 D CA -0.411 53.647 54.000 0.097 0.000 0.999 119 D CB -0.100 40.734 40.800 0.058 0.000 1.072 119 D HN 0.530 nan 8.370 nan 0.000 0.514 120 V N 1.259 121.306 119.914 0.223 0.000 3.305 120 V HA -0.143 3.977 4.120 -0.000 0.000 0.269 120 V C 1.759 178.083 176.094 0.383 0.000 1.157 120 V CA 0.950 63.483 62.300 0.388 0.000 1.157 120 V CB -0.765 31.229 31.823 0.286 0.000 0.772 120 V HN 0.400 nan 8.190 nan 0.000 0.498 121 Q N 0.730 120.660 119.800 0.218 0.000 2.364 121 Q HA 0.002 4.342 4.340 -0.000 0.000 0.207 121 Q C 2.414 178.483 176.000 0.115 0.000 0.970 121 Q CA 1.370 57.269 55.803 0.160 0.000 0.888 121 Q CB -0.327 28.471 28.738 0.099 0.000 0.951 121 Q HN 0.805 nan 8.270 nan 0.000 0.469 122 A N -0.092 122.762 122.820 0.056 0.000 2.024 122 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 122 A C 1.152 178.616 177.584 -0.199 0.000 1.164 122 A CA 1.030 52.988 52.037 -0.132 0.000 0.643 122 A CB -0.785 18.047 19.000 -0.281 0.000 0.806 122 A HN 0.539 nan 8.150 nan 0.000 0.451 123 W N -0.178 121.171 121.300 0.083 0.000 2.937 123 W HA 0.187 4.847 4.660 0.000 0.000 0.245 123 W C 1.554 178.119 176.519 0.076 0.000 1.306 123 W CA 0.672 58.075 57.345 0.097 0.000 1.470 123 W CB -0.134 29.401 29.460 0.126 0.000 1.132 123 W HN 0.502 nan 8.180 nan 0.000 0.675 124 I N -2.705 117.993 120.570 0.213 0.000 4.154 124 I HA 0.347 4.517 4.170 -0.000 0.000 0.334 124 I C 0.717 176.878 176.117 0.074 0.000 1.371 124 I CA -0.507 60.876 61.300 0.138 0.000 1.110 124 I CB -0.219 37.864 38.000 0.138 0.000 1.085 124 I HN -0.356 nan 8.210 nan 0.000 0.398 125 R N 2.212 122.738 120.500 0.044 0.000 2.491 125 R HA 0.393 4.733 4.340 -0.000 0.000 0.283 125 R C 1.140 177.442 176.300 0.004 0.000 1.072 125 R CA 0.893 57.001 56.100 0.013 0.000 1.048 125 R CB 0.736 31.029 30.300 -0.011 0.000 0.983 125 R HN 0.521 nan 8.270 nan 0.000 0.450 126 G N 1.348 110.151 108.800 0.005 0.000 2.258 126 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.233 126 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.233 126 G C 0.114 175.020 174.900 0.010 0.000 1.006 126 G CA -0.165 44.937 45.100 0.003 0.000 0.620 126 G HN 0.626 nan 8.290 nan 0.000 0.511 127 c N 2.598 121.210 118.600 0.019 0.000 2.401 127 c HA 0.697 5.267 4.570 -0.000 0.000 0.365 127 c C 0.945 175.047 174.090 0.019 0.000 1.250 127 c CA -0.915 55.427 56.329 0.021 0.000 2.131 127 c CB 0.747 43.276 42.510 0.032 0.000 2.445 127 c HN 0.459 nan 8.230 nan 0.000 0.550 128 R N 2.715 123.224 120.500 0.015 0.000 2.234 128 R HA 0.663 5.003 4.340 -0.000 0.000 0.324 128 R C -0.676 175.634 176.300 0.015 0.000 1.054 128 R CA 0.068 56.176 56.100 0.014 0.000 0.912 128 R CB 0.367 30.672 30.300 0.009 0.000 1.030 128 R HN 0.647 nan 8.270 nan 0.000 0.455 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502