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 4lyt_1_B 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 0.000 176.598 176.600 -0.004 0.000 0.988 1 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 1 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 2 V N 5.415 125.317 119.914 -0.019 0.000 2.370 2 V HA 0.427 4.547 4.120 -0.000 0.000 0.279 2 V C -0.072 176.030 176.094 0.013 0.000 1.029 2 V CA -0.546 61.803 62.300 0.080 0.000 0.870 2 V CB 0.541 32.418 31.823 0.089 0.000 0.984 2 V HN 0.555 nan 8.190 nan 0.000 0.451 3 F N 2.395 122.354 119.950 0.015 0.000 2.403 3 F HA 0.591 5.118 4.527 -0.000 0.000 0.320 3 F C 1.218 176.898 175.800 -0.201 0.000 1.176 3 F CA 0.416 58.351 58.000 -0.108 0.000 1.206 3 F CB 0.793 39.688 39.000 -0.175 0.000 1.235 3 F HN 0.527 nan 8.300 nan 0.000 0.565 4 G N 0.958 109.755 108.800 -0.005 0.000 2.367 4 G HA2 0.304 4.264 3.960 -0.000 0.000 0.314 4 G HA3 0.304 4.264 3.960 -0.000 0.000 0.314 4 G C 0.582 175.296 174.900 -0.311 0.000 1.130 4 G CA -0.603 44.436 45.100 -0.102 0.000 0.864 4 G HN 0.754 nan 8.290 nan 0.000 0.486 5 R N 0.805 121.088 120.500 -0.362 0.000 2.115 5 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 5 R C 2.117 178.303 176.300 -0.190 0.000 1.133 5 R CA 2.585 58.454 56.100 -0.385 0.000 0.935 5 R CB -0.606 29.718 30.300 0.040 0.000 0.853 5 R HN 0.555 nan 8.270 nan 0.000 0.433 6 c N 0.324 118.885 118.600 -0.065 0.000 2.464 6 c HA 0.055 4.625 4.570 -0.000 0.000 0.278 6 c C 2.455 176.536 174.090 -0.016 0.000 1.375 6 c CA 0.121 56.441 56.329 -0.016 0.000 1.761 6 c CB -0.654 41.861 42.510 0.008 0.000 1.944 6 c HN 0.630 nan 8.230 nan 0.000 0.509 7 E N 0.932 121.127 120.200 -0.008 0.000 2.051 7 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 7 E C 2.168 178.832 176.600 0.106 0.000 0.991 7 E CA 0.950 57.402 56.400 0.086 0.000 0.799 7 E CB -0.203 29.576 29.700 0.132 0.000 0.748 7 E HN 0.613 nan 8.360 nan 0.000 0.449 8 L N 0.408 121.602 121.223 -0.048 0.000 2.017 8 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 8 L C 2.563 179.299 176.870 -0.223 0.000 1.073 8 L CA 1.447 56.059 54.840 -0.381 0.000 0.745 8 L CB -0.558 41.163 42.059 -0.564 0.000 0.894 8 L HN 0.184 nan 8.230 nan 0.000 0.432 9 A N 0.000 122.750 122.820 -0.117 0.000 1.903 9 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 9 A C 2.427 179.995 177.584 -0.028 0.000 1.191 9 A CA 2.268 54.285 52.037 -0.032 0.000 0.638 9 A CB -0.964 18.048 19.000 0.020 0.000 0.823 9 A HN 0.590 nan 8.150 nan 0.000 0.451 10 A N -0.565 122.245 122.820 -0.017 0.000 1.902 10 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 10 A C 2.512 180.091 177.584 -0.008 0.000 1.181 10 A CA 2.222 54.257 52.037 -0.002 0.000 0.623 10 A CB -0.985 18.024 19.000 0.015 0.000 0.818 10 A HN 1.141 nan 8.150 nan 0.000 0.443 11 A N -0.658 122.156 122.820 -0.009 0.000 1.898 11 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 11 A C 2.243 179.845 177.584 0.030 0.000 1.181 11 A CA 1.685 53.738 52.037 0.028 0.000 0.620 11 A CB -0.500 18.517 19.000 0.028 0.000 0.819 11 A HN 0.520 nan 8.150 nan 0.000 0.442 12 M N -0.861 118.693 119.600 -0.075 0.000 2.175 12 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 12 M C 2.210 178.457 176.300 -0.087 0.000 1.063 12 M CA 1.894 57.123 55.300 -0.117 0.000 1.119 12 M CB -0.278 32.215 32.600 -0.178 0.000 1.377 12 M HN 0.451 nan 8.290 nan 0.000 0.415 13 K N 1.186 121.553 120.400 -0.054 0.000 1.991 13 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 13 K C 1.894 178.459 176.600 -0.059 0.000 1.049 13 K CA 2.077 58.340 56.287 -0.040 0.000 0.932 13 K CB -0.021 32.469 32.500 -0.016 0.000 0.717 13 K HN 0.236 nan 8.250 nan 0.000 0.441 14 R N -0.827 119.628 120.500 -0.075 0.000 2.241 14 R HA -0.079 4.261 4.340 -0.000 0.000 0.224 14 R C 1.239 177.397 176.300 -0.237 0.000 1.101 14 R CA 1.706 57.723 56.100 -0.139 0.000 0.995 14 R CB -0.982 29.232 30.300 -0.144 0.000 0.870 14 R HN 0.419 nan 8.270 nan 0.000 0.463 15 H N 0.018 119.016 119.070 -0.121 0.000 2.533 15 H HA 0.266 4.822 4.556 -0.000 0.000 0.271 15 H C 0.664 175.870 175.328 -0.202 0.000 1.000 15 H CA 0.509 56.460 56.048 -0.161 0.000 1.149 15 H CB 0.455 30.102 29.762 -0.191 0.000 1.375 15 H HN 0.493 nan 8.280 nan 0.000 0.582 16 G N 0.775 109.520 108.800 -0.092 0.000 2.246 16 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.273 16 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.273 16 G C 0.781 175.600 174.900 -0.135 0.000 1.055 16 G CA 0.418 45.464 45.100 -0.089 0.000 0.851 16 G HN 0.328 nan 8.290 nan 0.000 0.500 17 L N 0.313 121.408 121.223 -0.214 0.000 2.375 17 L HA 0.309 4.649 4.340 -0.000 0.000 0.215 17 L C 1.345 178.160 176.870 -0.092 0.000 1.108 17 L CA 0.689 55.295 54.840 -0.389 0.000 0.830 17 L CB -0.032 41.573 42.059 -0.756 0.000 0.959 17 L HN 0.329 nan 8.230 nan 0.000 0.457 18 D N 0.559 120.966 120.400 0.012 0.000 2.426 18 D HA -0.050 4.590 4.640 -0.000 0.000 0.261 18 D C 0.432 176.835 176.300 0.172 0.000 1.245 18 D CA 0.546 54.621 54.000 0.125 0.000 0.917 18 D CB -0.186 40.663 40.800 0.082 0.000 1.123 18 D HN 0.265 nan 8.370 nan 0.000 0.508 19 N N 1.990 120.843 118.700 0.254 0.000 2.741 19 N HA -0.308 4.432 4.740 -0.000 0.000 0.250 19 N C -0.911 174.742 175.510 0.239 0.000 1.115 19 N CA 0.235 53.416 53.050 0.219 0.000 0.724 19 N CB -1.602 36.954 38.487 0.115 0.000 1.090 19 N HN 0.443 nan 8.380 nan 0.000 0.558 20 Y N 2.281 122.717 120.300 0.226 0.000 2.754 20 Y HA 0.046 4.596 4.550 -0.000 0.000 0.349 20 Y C 0.584 176.653 175.900 0.283 0.000 1.179 20 Y CA -0.011 58.189 58.100 0.167 0.000 1.538 20 Y CB -0.105 38.383 38.460 0.047 0.000 1.200 20 Y HN 0.073 nan 8.280 nan 0.000 0.522 21 R N 4.630 124.965 120.500 -0.275 0.000 2.800 21 R HA -0.260 4.080 4.340 -0.000 0.000 0.246 21 R C 1.236 177.499 176.300 -0.060 0.000 0.855 21 R CA 0.877 56.848 56.100 -0.215 0.000 0.631 21 R CB -1.671 28.394 30.300 -0.392 0.000 1.386 21 R HN 1.241 nan 8.270 nan 0.000 0.519 22 G N -0.404 108.358 108.800 -0.063 0.000 2.383 22 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.229 22 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.229 22 G C -0.166 174.644 174.900 -0.151 0.000 1.089 22 G CA 0.159 45.163 45.100 -0.159 0.000 0.640 22 G HN 0.438 nan 8.290 nan 0.000 0.510 23 Y N 3.312 123.663 120.300 0.085 0.000 2.637 23 Y HA 0.528 5.078 4.550 -0.000 0.000 0.350 23 Y C 1.286 177.330 175.900 0.241 0.000 1.069 23 Y CA 0.233 58.390 58.100 0.095 0.000 1.397 23 Y CB 0.694 39.166 38.460 0.020 0.000 1.163 23 Y HN 0.173 nan 8.280 nan 0.000 0.527 24 S N 4.203 120.068 115.700 0.275 0.000 2.568 24 S HA -0.014 4.456 4.470 -0.000 0.000 0.282 24 S C 1.622 176.438 174.600 0.359 0.000 1.338 24 S CA -0.619 57.736 58.200 0.258 0.000 1.045 24 S CB 0.608 63.913 63.200 0.175 0.000 0.873 24 S HN 0.854 nan 8.310 nan 0.000 0.516 25 L N 3.132 124.553 121.223 0.330 0.000 2.010 25 L HA -0.228 4.112 4.340 -0.000 0.000 0.219 25 L C 2.441 179.493 176.870 0.303 0.000 1.077 25 L CA 2.118 57.153 54.840 0.324 0.000 0.773 25 L CB -1.194 40.977 42.059 0.188 0.000 0.892 25 L HN 0.931 nan 8.230 nan 0.000 0.436 26 G N -0.412 108.537 108.800 0.249 0.000 2.547 26 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.221 26 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.221 26 G C 1.337 176.373 174.900 0.226 0.000 1.140 26 G CA 1.185 46.448 45.100 0.271 0.000 0.760 26 G HN 0.452 nan 8.290 nan 0.000 0.583 27 N N 0.362 119.158 118.700 0.160 0.000 2.043 27 N HA -0.122 4.618 4.740 -0.000 0.000 0.193 27 N C 2.018 177.436 175.510 -0.154 0.000 1.037 27 N CA 1.463 54.542 53.050 0.049 0.000 0.851 27 N CB -0.457 37.956 38.487 -0.124 0.000 1.027 27 N HN 0.632 nan 8.380 nan 0.000 0.422 28 W N 1.153 122.401 121.300 -0.087 0.000 2.342 28 W HA -0.074 4.586 4.660 -0.000 0.000 0.297 28 W C 2.348 178.753 176.519 -0.190 0.000 1.213 28 W CA 0.219 57.425 57.345 -0.231 0.000 1.251 28 W CB -0.726 28.615 29.460 -0.198 0.000 1.136 28 W HN -0.159 nan 8.180 nan 0.000 0.526 29 V N -0.703 119.281 119.914 0.116 0.000 2.453 29 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 29 V C 2.139 178.120 176.094 -0.188 0.000 1.048 29 V CA 1.629 63.980 62.300 0.085 0.000 1.049 29 V CB -0.999 30.945 31.823 0.202 0.000 0.672 29 V HN 0.420 nan 8.190 nan 0.000 0.457 30 c N 0.289 118.661 118.600 -0.379 0.000 2.446 30 c HA -0.061 4.509 4.570 -0.000 0.000 0.277 30 c C 3.078 176.916 174.090 -0.420 0.000 1.275 30 c CA 0.849 56.686 56.329 -0.821 0.000 1.727 30 c CB -1.119 41.060 42.510 -0.552 0.000 2.010 30 c HN 0.580 nan 8.230 nan 0.000 0.486 31 A N 0.494 123.192 122.820 -0.203 0.000 1.858 31 A HA 0.072 4.391 4.320 -0.000 0.000 0.216 31 A C 2.488 179.930 177.584 -0.236 0.000 1.190 31 A CA 2.337 54.272 52.037 -0.170 0.000 0.617 31 A CB -1.321 17.433 19.000 -0.410 0.000 0.827 31 A HN 0.830 nan 8.150 nan 0.000 0.443 32 A N -0.161 122.514 122.820 -0.241 0.000 1.933 32 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 32 A C 2.041 179.367 177.584 -0.429 0.000 1.175 32 A CA 2.494 54.419 52.037 -0.186 0.000 0.628 32 A CB -0.449 18.555 19.000 0.007 0.000 0.814 32 A HN 0.500 nan 8.150 nan 0.000 0.444 33 K N -0.355 119.551 120.400 -0.824 0.000 2.001 33 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 33 K C 1.300 177.285 176.600 -1.026 0.000 1.050 33 K CA 2.201 57.634 56.287 -1.424 0.000 0.934 33 K CB -0.733 30.669 32.500 -1.831 0.000 0.718 33 K HN 0.376 nan 8.250 nan 0.000 0.443 34 F N 0.905 120.606 119.950 -0.416 0.000 2.512 34 F HA 0.135 4.661 4.527 -0.000 0.000 0.296 34 F C 2.178 177.898 175.800 -0.134 0.000 1.110 34 F CA 0.569 58.429 58.000 -0.232 0.000 1.446 34 F CB -0.079 38.805 39.000 -0.194 0.000 1.092 34 F HN 0.080 nan 8.300 nan 0.000 0.554 35 E N -0.157 120.046 120.200 0.006 0.000 2.076 35 E HA -0.083 4.266 4.350 -0.000 0.000 0.190 35 E C 1.935 178.543 176.600 0.014 0.000 0.979 35 E CA 1.673 58.104 56.400 0.052 0.000 0.807 35 E CB -0.312 29.440 29.700 0.086 0.000 0.761 35 E HN 0.390 nan 8.360 nan 0.000 0.454 36 S N -1.022 114.642 115.700 -0.059 0.000 2.817 36 S HA 0.129 4.599 4.470 -0.000 0.000 0.262 36 S C 0.376 174.925 174.600 -0.084 0.000 1.051 36 S CA -0.008 58.169 58.200 -0.038 0.000 1.185 36 S CB 0.278 63.490 63.200 0.019 0.000 1.152 36 S HN 0.023 nan 8.310 nan 0.000 0.653 37 N N 1.139 119.694 118.700 -0.241 0.000 2.725 37 N HA -0.202 4.537 4.740 -0.000 0.000 0.249 37 N C -0.585 174.877 175.510 -0.080 0.000 1.103 37 N CA 0.905 53.792 53.050 -0.273 0.000 0.707 37 N CB -2.311 36.112 38.487 -0.106 0.000 1.043 37 N HN 0.593 nan 8.380 nan 0.000 0.553 38 F N -2.210 117.719 119.950 -0.036 0.000 3.093 38 F HA -0.274 4.253 4.527 -0.000 0.000 0.287 38 F C 0.806 176.671 175.800 0.108 0.000 0.882 38 F CA 1.022 59.040 58.000 0.030 0.000 1.063 38 F CB -2.106 36.930 39.000 0.061 0.000 1.097 38 F HN 0.419 nan 8.300 nan 0.000 0.604 39 N N 0.092 118.918 118.700 0.210 0.000 2.424 39 N HA 0.308 5.048 4.740 -0.000 0.000 0.271 39 N C 1.271 176.874 175.510 0.156 0.000 0.985 39 N CA 0.447 53.597 53.050 0.166 0.000 0.921 39 N CB 0.951 39.498 38.487 0.100 0.000 1.149 39 N HN 0.222 nan 8.380 nan 0.000 0.492 40 T N 0.677 115.337 114.554 0.177 0.000 2.977 40 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 40 T C 1.005 175.777 174.700 0.120 0.000 1.105 40 T CA 1.013 63.210 62.100 0.163 0.000 1.116 40 T CB 0.055 69.029 68.868 0.176 0.000 0.878 40 T HN 0.528 nan 8.240 nan 0.000 0.509 41 Q N 0.701 120.559 119.800 0.097 0.000 2.282 41 Q HA 0.500 4.840 4.340 -0.000 0.000 0.206 41 Q C 0.879 176.914 176.000 0.058 0.000 0.878 41 Q CA 0.126 55.976 55.803 0.079 0.000 0.944 41 Q CB 0.091 28.864 28.738 0.059 0.000 1.100 41 Q HN 0.706 nan 8.270 nan 0.000 0.509 42 A N 2.114 124.968 122.820 0.057 0.000 2.511 42 A HA 0.371 4.690 4.320 -0.000 0.000 0.242 42 A C 0.431 178.008 177.584 -0.011 0.000 1.069 42 A CA 0.389 52.442 52.037 0.028 0.000 0.763 42 A CB 0.069 19.091 19.000 0.038 0.000 1.001 42 A HN 0.267 nan 8.150 nan 0.000 0.498 43 T N -0.002 114.514 114.554 -0.064 0.000 2.900 43 T HA 0.622 4.972 4.350 -0.000 0.000 0.303 43 T C -0.949 173.667 174.700 -0.141 0.000 1.142 43 T CA -0.955 61.033 62.100 -0.186 0.000 1.007 43 T CB 1.725 70.430 68.868 -0.272 0.000 1.156 43 T HN 0.592 nan 8.240 nan 0.000 0.490 44 N N 1.125 119.722 118.700 -0.172 0.000 2.594 44 N HA 0.199 4.939 4.740 -0.000 0.000 0.280 44 N C -1.033 174.424 175.510 -0.089 0.000 1.156 44 N CA -0.428 52.568 53.050 -0.089 0.000 0.831 44 N CB 2.188 40.658 38.487 -0.028 0.000 1.379 44 N HN 0.774 nan 8.380 nan 0.000 0.536 45 R N 3.056 123.509 120.500 -0.078 0.000 2.347 45 R HA 0.220 4.559 4.340 -0.000 0.000 0.304 45 R C -0.545 175.750 176.300 -0.008 0.000 1.072 45 R CA -0.065 56.009 56.100 -0.043 0.000 0.980 45 R CB 0.421 30.696 30.300 -0.042 0.000 0.986 45 R HN 0.498 nan 8.270 nan 0.000 0.448 46 N N 1.001 119.708 118.700 0.012 0.000 2.476 46 N HA 0.045 4.785 4.740 -0.000 0.000 0.275 46 N C 0.983 176.504 175.510 0.019 0.000 1.190 46 N CA -0.202 52.861 53.050 0.023 0.000 0.977 46 N CB 1.367 39.879 38.487 0.042 0.000 1.200 46 N HN 0.689 nan 8.380 nan 0.000 0.515 47 T N -2.524 112.041 114.554 0.019 0.000 2.881 47 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 47 T C 1.036 175.744 174.700 0.014 0.000 1.068 47 T CA 1.337 63.445 62.100 0.015 0.000 1.131 47 T CB -0.373 68.504 68.868 0.015 0.000 0.871 47 T HN 0.693 nan 8.240 nan 0.000 0.479 48 D N 0.960 121.372 120.400 0.019 0.000 2.323 48 D HA 0.259 4.899 4.640 -0.000 0.000 0.239 48 D C 1.586 177.890 176.300 0.007 0.000 1.129 48 D CA 0.457 54.466 54.000 0.015 0.000 0.865 48 D CB -0.797 40.020 40.800 0.028 0.000 0.913 48 D HN 0.621 nan 8.370 nan 0.000 0.517 49 G N -0.300 108.505 108.800 0.009 0.000 2.225 49 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.254 49 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.254 49 G C 0.468 175.380 174.900 0.019 0.000 0.988 49 G CA 0.468 45.572 45.100 0.005 0.000 0.625 49 G HN 0.870 nan 8.290 nan 0.000 0.527 50 S N -0.767 114.953 115.700 0.032 0.000 2.730 50 S HA 0.841 5.311 4.470 -0.000 0.000 0.284 50 S C -0.098 174.547 174.600 0.074 0.000 1.153 50 S CA 0.623 58.863 58.200 0.067 0.000 0.995 50 S CB 2.456 65.704 63.200 0.079 0.000 1.058 50 S HN 1.713 nan 8.310 nan 0.000 0.552 51 T N -0.397 114.232 114.554 0.125 0.000 2.923 51 T HA 0.438 4.788 4.350 -0.000 0.000 0.311 51 T C -2.243 172.510 174.700 0.088 0.000 1.183 51 T CA -0.820 61.291 62.100 0.019 0.000 1.020 51 T CB 1.544 70.341 68.868 -0.119 0.000 1.165 51 T HN 0.611 nan 8.240 nan 0.000 0.482 52 D N 2.725 123.098 120.400 -0.045 0.000 2.233 52 D HA 0.394 5.034 4.640 -0.000 0.000 0.240 52 D C -0.945 175.302 176.300 -0.087 0.000 1.074 52 D CA 0.085 54.127 54.000 0.069 0.000 0.838 52 D CB 1.039 41.880 40.800 0.067 0.000 1.124 52 D HN 0.486 nan 8.370 nan 0.000 0.475 53 Y N 0.369 120.723 120.300 0.091 0.000 2.468 53 Y HA 0.480 5.030 4.550 -0.000 0.000 0.342 53 Y C 1.338 177.290 175.900 0.086 0.000 1.021 53 Y CA -0.390 57.759 58.100 0.081 0.000 1.079 53 Y CB 1.825 40.331 38.460 0.077 0.000 1.226 53 Y HN 0.646 nan 8.280 nan 0.000 0.460 54 G N 2.026 110.956 108.800 0.216 0.000 2.575 54 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 54 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 54 G C 0.926 175.902 174.900 0.126 0.000 1.264 54 G CA 0.454 45.650 45.100 0.160 0.000 0.935 54 G HN 0.817 nan 8.290 nan 0.000 0.568 55 I N -0.233 120.403 120.570 0.110 0.000 2.163 55 I HA -0.044 4.126 4.170 -0.000 0.000 0.243 55 I C 2.205 178.363 176.117 0.067 0.000 1.085 55 I CA 1.852 63.200 61.300 0.081 0.000 1.347 55 I CB -0.111 37.920 38.000 0.052 0.000 1.044 55 I HN 0.357 nan 8.210 nan 0.000 0.408 56 L N 0.393 121.678 121.223 0.104 0.000 2.700 56 L HA 0.165 4.505 4.340 -0.000 0.000 0.234 56 L C 0.094 177.181 176.870 0.362 0.000 1.156 56 L CA -0.079 54.868 54.840 0.179 0.000 0.946 56 L CB 0.095 42.248 42.059 0.157 0.000 1.216 56 L HN 0.200 nan 8.230 nan 0.000 0.493 57 Q N 1.066 121.008 119.800 0.236 0.000 2.443 57 Q HA -0.190 4.150 4.340 -0.000 0.000 0.337 57 Q C -0.177 175.959 176.000 0.227 0.000 1.401 57 Q CA 0.917 56.849 55.803 0.215 0.000 0.943 57 Q CB -1.577 27.271 28.738 0.183 0.000 1.177 57 Q HN 0.498 nan 8.270 nan 0.000 0.394 58 I N 1.224 121.934 120.570 0.234 0.000 2.452 58 I HA 0.038 4.208 4.170 -0.000 0.000 0.287 58 I C 1.333 177.629 176.117 0.299 0.000 1.079 58 I CA 0.061 61.471 61.300 0.183 0.000 1.387 58 I CB 0.437 38.520 38.000 0.138 0.000 1.404 58 I HN 0.173 nan 8.210 nan 0.000 0.522 59 N N 4.439 123.336 118.700 0.328 0.000 2.470 59 N HA -0.023 4.717 4.740 -0.000 0.000 0.268 59 N C 1.080 176.842 175.510 0.420 0.000 1.136 59 N CA -0.047 53.232 53.050 0.383 0.000 0.961 59 N CB 1.132 39.821 38.487 0.336 0.000 1.067 59 N HN 0.726 nan 8.380 nan 0.000 0.468 60 S N 3.441 119.319 115.700 0.297 0.000 2.515 60 S HA -0.114 4.355 4.470 -0.000 0.000 0.231 60 S C 1.758 176.367 174.600 0.015 0.000 0.987 60 S CA 0.189 58.483 58.200 0.157 0.000 0.936 60 S CB 0.035 63.338 63.200 0.172 0.000 0.766 60 S HN 0.677 nan 8.310 nan 0.000 0.528 61 R N 0.737 121.243 120.500 0.010 0.000 2.091 61 R HA -0.025 4.315 4.340 -0.000 0.000 0.238 61 R C 1.162 177.121 176.300 -0.569 0.000 1.136 61 R CA 1.987 57.936 56.100 -0.251 0.000 0.959 61 R CB -0.753 29.478 30.300 -0.116 0.000 0.856 61 R HN 0.635 nan 8.270 nan 0.000 0.437 62 W N -2.888 118.226 121.300 -0.311 0.000 2.968 62 W HA 0.267 4.927 4.660 -0.000 0.000 0.253 62 W C 1.419 177.468 176.519 -0.783 0.000 1.150 62 W CA -0.499 56.440 57.345 -0.676 0.000 1.463 62 W CB -0.342 28.410 29.460 -1.179 0.000 0.906 62 W HN 0.013 nan 8.180 nan 0.000 0.650 63 W N 0.126 121.535 121.300 0.182 0.000 2.704 63 W HA 0.236 4.896 4.660 -0.000 0.000 0.266 63 W C 0.875 177.411 176.519 0.029 0.000 1.266 63 W CA 0.268 57.671 57.345 0.096 0.000 1.377 63 W CB -0.398 29.106 29.460 0.074 0.000 1.082 63 W HN -0.293 nan 8.180 nan 0.000 0.608 64 c N -0.887 117.803 118.600 0.149 0.000 3.171 64 c HA 0.629 5.198 4.570 -0.000 0.000 0.308 64 c C -0.650 173.412 174.090 -0.046 0.000 1.334 64 c CA -1.394 54.955 56.329 0.032 0.000 1.473 64 c CB 1.027 43.532 42.510 -0.010 0.000 1.866 64 c HN 0.118 nan 8.230 nan 0.000 0.465 65 N N 1.285 119.941 118.700 -0.073 0.000 2.426 65 N HA 0.444 5.184 4.740 -0.000 0.000 0.257 65 N C -0.073 175.371 175.510 -0.110 0.000 1.002 65 N CA -0.020 52.980 53.050 -0.082 0.000 0.942 65 N CB 0.896 39.347 38.487 -0.061 0.000 1.112 65 N HN 0.862 nan 8.380 nan 0.000 0.499 66 D N 2.241 122.585 120.400 -0.094 0.000 2.501 66 D HA 0.213 4.853 4.640 -0.000 0.000 0.224 66 D C 1.150 177.438 176.300 -0.019 0.000 1.202 66 D CA 0.068 54.021 54.000 -0.077 0.000 0.829 66 D CB -0.361 40.414 40.800 -0.043 0.000 1.023 66 D HN 0.661 nan 8.370 nan 0.000 0.499 67 G N 2.118 110.899 108.800 -0.032 0.000 2.507 67 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.240 67 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.240 67 G C 0.836 175.725 174.900 -0.019 0.000 1.119 67 G CA 0.513 45.600 45.100 -0.022 0.000 0.664 67 G HN 0.643 nan 8.290 nan 0.000 0.516 68 R N 1.311 121.806 120.500 -0.007 0.000 2.881 68 R HA 0.464 4.804 4.340 -0.000 0.000 0.331 68 R C -0.915 175.377 176.300 -0.013 0.000 1.207 68 R CA 0.176 56.270 56.100 -0.009 0.000 1.265 68 R CB -0.690 29.613 30.300 0.006 0.000 1.351 68 R HN 0.215 nan 8.270 nan 0.000 0.613 69 T N 3.152 117.684 114.554 -0.036 0.000 2.855 69 T HA 0.441 4.791 4.350 -0.000 0.000 0.281 69 T C -2.687 171.955 174.700 -0.096 0.000 1.007 69 T CA -1.474 60.593 62.100 -0.056 0.000 1.009 69 T CB 1.963 70.795 68.868 -0.060 0.000 0.983 69 T HN 0.217 nan 8.240 nan 0.000 0.455 70 P HA 0.092 nan 4.420 nan 0.000 0.257 70 P C 0.843 178.033 177.300 -0.182 0.000 1.189 70 P CA 0.309 63.338 63.100 -0.118 0.000 0.780 70 P CB -0.249 31.390 31.700 -0.101 0.000 0.772 71 G N 2.959 111.664 108.800 -0.158 0.000 2.441 71 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.298 71 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.298 71 G C 0.475 175.212 174.900 -0.270 0.000 0.949 71 G CA 0.383 45.371 45.100 -0.186 0.000 1.072 71 G HN 0.730 nan 8.290 nan 0.000 0.512 72 S N -1.121 114.436 115.700 -0.238 0.000 2.549 72 S HA 0.418 4.888 4.470 -0.000 0.000 0.286 72 S C 1.195 175.631 174.600 -0.273 0.000 1.314 72 S CA -0.059 57.968 58.200 -0.289 0.000 1.062 72 S CB 0.544 63.628 63.200 -0.194 0.000 0.865 72 S HN 0.687 nan 8.310 nan 0.000 0.498 73 R N 2.303 122.590 120.500 -0.355 0.000 2.524 73 R HA 0.429 4.769 4.340 -0.000 0.000 0.236 73 R C 0.290 176.488 176.300 -0.169 0.000 1.240 73 R CA -0.200 55.750 56.100 -0.251 0.000 1.111 73 R CB 0.454 30.573 30.300 -0.303 0.000 1.436 73 R HN 0.825 nan 8.270 nan 0.000 0.573 74 N N 0.563 119.203 118.700 -0.100 0.000 2.679 74 N HA 0.044 4.784 4.740 -0.000 0.000 0.240 74 N C -0.086 175.428 175.510 0.006 0.000 1.537 74 N CA -0.008 53.015 53.050 -0.044 0.000 0.793 74 N CB 0.350 38.812 38.487 -0.041 0.000 1.391 74 N HN 0.415 nan 8.380 nan 0.000 0.524 75 L N -0.230 120.988 121.223 -0.008 0.000 2.263 75 L HA -0.150 4.189 4.340 -0.000 0.000 0.216 75 L C 1.501 178.481 176.870 0.184 0.000 1.111 75 L CA 1.192 56.066 54.840 0.057 0.000 0.773 75 L CB -0.174 41.816 42.059 -0.114 0.000 0.906 75 L HN 0.592 nan 8.230 nan 0.000 0.439 76 c N -0.712 118.022 118.600 0.224 0.000 2.791 76 c HA 0.186 4.756 4.570 -0.000 0.000 0.270 76 c C 1.172 175.321 174.090 0.097 0.000 1.257 76 c CA -0.625 55.817 56.329 0.188 0.000 1.699 76 c CB -1.646 40.994 42.510 0.216 0.000 1.904 76 c HN 0.714 nan 8.230 nan 0.000 0.603 77 N N 0.842 119.584 118.700 0.069 0.000 2.667 77 N HA -0.220 4.519 4.740 -0.000 0.000 0.263 77 N C -1.079 174.445 175.510 0.024 0.000 1.038 77 N CA 0.591 53.661 53.050 0.034 0.000 0.749 77 N CB -1.123 37.383 38.487 0.031 0.000 0.892 77 N HN 0.586 nan 8.380 nan 0.000 0.546 78 I N 0.428 121.008 120.570 0.017 0.000 2.785 78 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 78 I C -2.472 173.630 176.117 -0.024 0.000 1.446 78 I CA -1.670 59.630 61.300 0.000 0.000 1.028 78 I CB 2.196 40.204 38.000 0.013 0.000 1.349 78 I HN -0.034 nan 8.210 nan 0.000 0.438 79 P HA 0.204 nan 4.420 nan 0.000 0.280 79 P C 0.468 177.692 177.300 -0.126 0.000 1.244 79 P CA -0.265 62.790 63.100 -0.075 0.000 0.784 79 P CB 0.727 32.395 31.700 -0.054 0.000 0.913 80 c N 1.306 119.761 118.600 -0.241 0.000 2.403 80 c HA -0.146 4.424 4.570 -0.000 0.000 0.282 80 c C 2.700 176.580 174.090 -0.350 0.000 1.297 80 c CA 1.934 57.973 56.329 -0.483 0.000 1.785 80 c CB -1.847 40.029 42.510 -1.057 0.000 1.963 80 c HN 0.685 nan 8.230 nan 0.000 0.507 81 S N 1.641 117.237 115.700 -0.172 0.000 2.419 81 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 81 S C 1.959 176.562 174.600 0.005 0.000 1.016 81 S CA 1.206 59.391 58.200 -0.026 0.000 0.974 81 S CB -0.487 62.712 63.200 -0.001 0.000 0.786 81 S HN 0.658 nan 8.310 nan 0.000 0.492 82 A N 2.169 124.975 122.820 -0.023 0.000 1.972 82 A HA 0.161 4.481 4.320 -0.000 0.000 0.219 82 A C 2.090 179.682 177.584 0.013 0.000 1.169 82 A CA 1.132 53.165 52.037 -0.005 0.000 0.635 82 A CB -0.744 18.246 19.000 -0.017 0.000 0.810 82 A HN 0.566 nan 8.150 nan 0.000 0.446 83 L N -0.687 120.546 121.223 0.016 0.000 2.650 83 L HA 0.118 4.458 4.340 -0.000 0.000 0.235 83 L C 1.220 178.154 176.870 0.107 0.000 1.149 83 L CA 0.309 55.183 54.840 0.058 0.000 0.887 83 L CB -0.334 41.773 42.059 0.081 0.000 1.021 83 L HN 0.377 nan 8.230 nan 0.000 0.441 84 L N -0.916 120.367 121.223 0.100 0.000 2.766 84 L HA 0.149 4.489 4.340 -0.000 0.000 0.242 84 L C 0.936 177.859 176.870 0.087 0.000 1.136 84 L CA -0.082 54.830 54.840 0.120 0.000 0.933 84 L CB 0.481 42.630 42.059 0.151 0.000 1.241 84 L HN 0.215 nan 8.230 nan 0.000 0.522 85 S N -1.740 114.001 115.700 0.068 0.000 2.645 85 S HA 0.198 4.668 4.470 -0.000 0.000 0.266 85 S C 1.220 175.867 174.600 0.077 0.000 1.258 85 S CA -0.570 57.665 58.200 0.058 0.000 0.990 85 S CB 1.833 65.057 63.200 0.040 0.000 0.967 85 S HN -0.002 nan 8.310 nan 0.000 0.556 86 S N 0.445 116.182 115.700 0.062 0.000 2.402 86 S HA -0.069 4.401 4.470 -0.000 0.000 0.229 86 S C 0.626 175.302 174.600 0.126 0.000 1.021 86 S CA 1.138 59.376 58.200 0.063 0.000 0.974 86 S CB -0.448 62.754 63.200 0.003 0.000 0.800 86 S HN 0.857 nan 8.310 nan 0.000 0.484 87 D N 1.291 121.744 120.400 0.088 0.000 2.317 87 D HA 0.104 4.744 4.640 -0.000 0.000 0.252 87 D C 0.924 177.252 176.300 0.047 0.000 1.174 87 D CA -0.314 53.738 54.000 0.086 0.000 0.866 87 D CB 0.394 41.227 40.800 0.056 0.000 1.127 87 D HN 0.348 nan 8.370 nan 0.000 0.467 88 I N 0.688 121.265 120.570 0.012 0.000 3.735 88 I HA 0.051 4.221 4.170 -0.000 0.000 0.310 88 I C 1.326 177.250 176.117 -0.321 0.000 1.270 88 I CA -0.338 60.885 61.300 -0.127 0.000 1.207 88 I CB -0.280 37.601 38.000 -0.199 0.000 1.013 88 I HN 0.154 nan 8.210 nan 0.000 0.452 89 T N 2.019 116.364 114.554 -0.349 0.000 2.624 89 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 89 T C 2.143 176.689 174.700 -0.258 0.000 1.041 89 T CA 2.429 64.271 62.100 -0.429 0.000 1.159 89 T CB -0.312 68.498 68.868 -0.098 0.000 0.863 89 T HN 0.662 nan 8.240 nan 0.000 0.434 90 A N 0.794 123.533 122.820 -0.136 0.000 1.902 90 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 90 A C 2.637 180.171 177.584 -0.084 0.000 1.181 90 A CA 2.058 54.048 52.037 -0.079 0.000 0.623 90 A CB -0.807 18.171 19.000 -0.037 0.000 0.818 90 A HN 0.446 nan 8.150 nan 0.000 0.443 91 S N -0.720 114.922 115.700 -0.097 0.000 2.371 91 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 91 S C 1.918 176.438 174.600 -0.134 0.000 1.029 91 S CA 1.265 59.423 58.200 -0.071 0.000 0.978 91 S CB -0.340 62.833 63.200 -0.045 0.000 0.833 91 S HN 0.327 nan 8.310 nan 0.000 0.466 92 V N 2.685 122.449 119.914 -0.249 0.000 2.295 92 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 92 V C 1.891 177.804 176.094 -0.301 0.000 1.049 92 V CA 1.765 63.859 62.300 -0.343 0.000 1.024 92 V CB -0.935 30.614 31.823 -0.456 0.000 0.648 92 V HN 0.505 nan 8.190 nan 0.000 0.447 93 N N -0.906 117.653 118.700 -0.235 0.000 2.104 93 N HA -0.252 4.488 4.740 -0.000 0.000 0.190 93 N C 1.920 177.361 175.510 -0.114 0.000 1.024 93 N CA 1.684 54.634 53.050 -0.167 0.000 0.853 93 N CB -0.303 38.120 38.487 -0.106 0.000 1.008 93 N HN 0.537 nan 8.380 nan 0.000 0.424 94 c N 0.730 119.281 118.600 -0.082 0.000 2.457 94 c HA 0.175 4.745 4.570 -0.000 0.000 0.278 94 c C 2.825 176.861 174.090 -0.089 0.000 1.309 94 c CA 0.696 57.003 56.329 -0.037 0.000 1.735 94 c CB -1.154 41.363 42.510 0.011 0.000 1.992 94 c HN 0.462 nan 8.230 nan 0.000 0.493 95 A N 0.108 122.900 122.820 -0.047 0.000 2.019 95 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 95 A C 2.184 179.825 177.584 0.096 0.000 1.164 95 A CA 1.620 53.737 52.037 0.134 0.000 0.644 95 A CB -0.527 18.602 19.000 0.216 0.000 0.805 95 A HN 0.760 nan 8.150 nan 0.000 0.449 96 K N -0.172 120.170 120.400 -0.097 0.000 2.097 96 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 96 K C 1.942 178.618 176.600 0.126 0.000 1.050 96 K CA 1.277 57.522 56.287 -0.070 0.000 0.938 96 K CB -0.061 32.200 32.500 -0.399 0.000 0.718 96 K HN 0.323 nan 8.250 nan 0.000 0.442 97 K N 0.703 121.120 120.400 0.029 0.000 2.057 97 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 97 K C 2.126 178.701 176.600 -0.043 0.000 1.050 97 K CA 1.117 57.443 56.287 0.065 0.000 0.935 97 K CB -0.167 32.411 32.500 0.130 0.000 0.715 97 K HN 0.185 nan 8.250 nan 0.000 0.439 98 I N 0.694 121.063 120.570 -0.335 0.000 2.202 98 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 98 I C 2.470 178.435 176.117 -0.254 0.000 1.091 98 I CA 0.795 61.683 61.300 -0.687 0.000 1.368 98 I CB -0.353 36.966 38.000 -1.135 0.000 1.058 98 I HN -0.086 nan 8.210 nan 0.000 0.410 99 V N 0.373 120.310 119.914 0.037 0.000 2.594 99 V HA -0.207 3.913 4.120 -0.000 0.000 0.253 99 V C 2.052 178.212 176.094 0.110 0.000 1.069 99 V CA 2.218 64.611 62.300 0.155 0.000 1.082 99 V CB -0.142 31.939 31.823 0.430 0.000 0.680 99 V HN 0.411 nan 8.190 nan 0.000 0.469 100 S N -0.699 115.079 115.700 0.129 0.000 2.605 100 S HA 0.031 4.501 4.470 -0.000 0.000 0.217 100 S C 1.050 175.697 174.600 0.079 0.000 0.958 100 S CA 0.570 58.837 58.200 0.112 0.000 0.919 100 S CB -0.067 63.223 63.200 0.150 0.000 0.780 100 S HN 0.787 nan 8.310 nan 0.000 0.507 101 D N 0.563 120.998 120.400 0.060 0.000 2.460 101 D HA 0.359 4.999 4.640 -0.000 0.000 0.229 101 D C 1.267 177.581 176.300 0.024 0.000 1.170 101 D CA 0.505 54.548 54.000 0.072 0.000 0.827 101 D CB -0.433 40.476 40.800 0.182 0.000 0.973 101 D HN 0.320 nan 8.370 nan 0.000 0.496 102 G N 1.215 110.023 108.800 0.014 0.000 2.352 102 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.204 102 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.204 102 G C 0.422 175.322 174.900 0.000 0.000 1.004 102 G CA 0.042 45.144 45.100 0.002 0.000 0.648 102 G HN 0.429 nan 8.290 nan 0.000 0.491 103 N N 0.900 119.592 118.700 -0.014 0.000 2.588 103 N HA 0.431 5.171 4.740 -0.000 0.000 0.298 103 N C 1.292 176.792 175.510 -0.016 0.000 1.718 103 N CA 1.059 54.107 53.050 -0.003 0.000 0.888 103 N CB 0.219 38.702 38.487 -0.006 0.000 1.389 103 N HN 1.564 nan 8.380 nan 0.000 0.491 104 G N 2.373 111.173 108.800 0.000 0.000 2.698 104 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.337 104 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.337 104 G C 0.652 175.377 174.900 -0.291 0.000 1.286 104 G CA 1.201 46.276 45.100 -0.041 0.000 1.000 104 G HN 0.396 nan 8.290 nan 0.000 0.547 105 M N 1.841 121.038 119.600 -0.672 0.000 2.453 105 M HA 0.170 4.650 4.480 -0.000 0.000 0.239 105 M C 1.558 177.555 176.300 -0.505 0.000 1.151 105 M CA 0.003 54.763 55.300 -0.900 0.000 0.989 105 M CB 0.049 31.291 32.600 -2.263 0.000 1.548 105 M HN 0.394 nan 8.290 nan 0.000 0.479 106 N N 0.887 119.504 118.700 -0.139 0.000 2.515 106 N HA 0.025 4.765 4.740 -0.000 0.000 0.185 106 N C 1.566 177.112 175.510 0.059 0.000 1.109 106 N CA 0.511 53.669 53.050 0.179 0.000 0.903 106 N CB 0.263 38.865 38.487 0.190 0.000 0.969 106 N HN 0.332 nan 8.380 nan 0.000 0.450 107 A N 0.148 122.900 122.820 -0.114 0.000 2.121 107 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 107 A C 0.578 177.956 177.584 -0.343 0.000 1.154 107 A CA 0.473 52.318 52.037 -0.322 0.000 0.679 107 A CB -0.159 18.458 19.000 -0.637 0.000 0.795 107 A HN 0.282 nan 8.150 nan 0.000 0.458 108 W N 0.398 121.669 121.300 -0.047 0.000 2.288 108 W HA 0.388 5.048 4.660 -0.000 0.000 0.325 108 W C 0.609 177.201 176.519 0.121 0.000 1.019 108 W CA -0.961 56.397 57.345 0.022 0.000 1.403 108 W CB 0.971 30.412 29.460 -0.032 0.000 1.226 108 W HN -0.007 nan 8.180 nan 0.000 0.391 109 V N 3.723 123.772 119.914 0.226 0.000 2.282 109 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 109 V C 2.369 178.548 176.094 0.142 0.000 1.057 109 V CA 2.764 65.157 62.300 0.154 0.000 1.032 109 V CB -1.144 30.733 31.823 0.089 0.000 0.645 109 V HN 0.661 nan 8.190 nan 0.000 0.447 110 A N -0.954 121.965 122.820 0.166 0.000 1.940 110 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 110 A C 1.936 179.562 177.584 0.071 0.000 1.176 110 A CA 2.198 54.299 52.037 0.105 0.000 0.631 110 A CB -0.931 18.167 19.000 0.163 0.000 0.814 110 A HN 0.756 nan 8.150 nan 0.000 0.446 111 W N 1.503 122.816 121.300 0.021 0.000 2.353 111 W HA -0.295 4.365 4.660 -0.000 0.000 0.319 111 W C 2.617 179.111 176.519 -0.041 0.000 1.207 111 W CA 2.636 59.958 57.345 -0.039 0.000 1.291 111 W CB -0.265 29.152 29.460 -0.070 0.000 1.159 111 W HN 0.423 nan 8.180 nan 0.000 0.478 112 R N 0.130 120.678 120.500 0.079 0.000 2.152 112 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 112 R C 1.527 177.645 176.300 -0.303 0.000 1.117 112 R CA 2.133 58.103 56.100 -0.217 0.000 0.981 112 R CB -1.177 29.210 30.300 0.145 0.000 0.870 112 R HN 0.371 nan 8.270 nan 0.000 0.451 113 N N -0.716 117.849 118.700 -0.226 0.000 2.415 113 N HA 0.066 4.806 4.740 -0.000 0.000 0.174 113 N C 1.129 176.446 175.510 -0.322 0.000 1.048 113 N CA 0.148 53.062 53.050 -0.227 0.000 0.895 113 N CB 0.355 38.747 38.487 -0.158 0.000 1.036 113 N HN 0.050 nan 8.380 nan 0.000 0.449 114 R N -0.930 119.316 120.500 -0.424 0.000 2.446 114 R HA 0.325 4.664 4.340 -0.000 0.000 0.254 114 R C 0.710 176.743 176.300 -0.446 0.000 0.918 114 R CA 0.191 55.946 56.100 -0.575 0.000 1.069 114 R CB 0.146 29.770 30.300 -1.127 0.000 1.194 114 R HN 0.203 nan 8.270 nan 0.000 0.534 115 c N -0.616 117.701 118.600 -0.472 0.000 2.374 115 c HA 0.277 4.847 4.570 -0.000 0.000 0.412 115 c C 0.847 174.607 174.090 -0.550 0.000 1.421 115 c CA -0.608 55.463 56.329 -0.431 0.000 2.484 115 c CB -0.122 42.066 42.510 -0.538 0.000 2.598 115 c HN 0.265 nan 8.230 nan 0.000 0.584 116 K N 1.130 120.927 120.400 -1.004 0.000 2.524 116 K HA 0.304 4.624 4.320 -0.000 0.000 0.279 116 K C 1.141 177.532 176.600 -0.349 0.000 0.993 116 K CA 1.334 57.113 56.287 -0.847 0.000 1.030 116 K CB -0.133 31.753 32.500 -1.022 0.000 0.891 116 K HN 0.696 nan 8.250 nan 0.000 0.488 117 G N 2.209 110.900 108.800 -0.182 0.000 2.184 117 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 117 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 117 G C 0.154 175.024 174.900 -0.051 0.000 0.975 117 G CA 0.758 45.807 45.100 -0.085 0.000 0.642 117 G HN 0.889 nan 8.290 nan 0.000 0.536 118 T N -2.310 112.220 114.554 -0.040 0.000 2.948 118 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 118 T C -0.085 174.650 174.700 0.057 0.000 1.019 118 T CA 0.250 62.356 62.100 0.010 0.000 1.013 118 T CB 2.080 70.963 68.868 0.025 0.000 1.117 118 T HN 0.262 nan 8.240 nan 0.000 0.533 119 D N 1.037 121.474 120.400 0.062 0.000 2.558 119 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 119 D C 1.113 177.486 176.300 0.121 0.000 1.143 119 D CA -0.426 53.615 54.000 0.068 0.000 1.010 119 D CB -0.374 40.444 40.800 0.031 0.000 1.068 119 D HN 0.314 nan 8.370 nan 0.000 0.511 120 V N 2.826 122.853 119.914 0.187 0.000 2.568 120 V HA -0.297 3.823 4.120 -0.000 0.000 0.253 120 V C 1.941 178.222 176.094 0.312 0.000 1.072 120 V CA 1.910 64.409 62.300 0.331 0.000 1.084 120 V CB -0.486 31.501 31.823 0.273 0.000 0.676 120 V HN 0.576 nan 8.190 nan 0.000 0.469 121 Q N 0.031 119.940 119.800 0.182 0.000 2.368 121 Q HA -0.137 4.202 4.340 -0.000 0.000 0.210 121 Q C 2.169 178.230 176.000 0.100 0.000 0.982 121 Q CA 1.509 57.396 55.803 0.140 0.000 0.884 121 Q CB -0.513 28.278 28.738 0.090 0.000 0.933 121 Q HN 0.687 nan 8.270 nan 0.000 0.460 122 A N -0.311 122.531 122.820 0.036 0.000 2.067 122 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 122 A C 1.249 178.697 177.584 -0.227 0.000 1.158 122 A CA 0.657 52.614 52.037 -0.132 0.000 0.661 122 A CB -0.681 18.166 19.000 -0.254 0.000 0.801 122 A HN 0.572 nan 8.150 nan 0.000 0.452 123 W N -0.917 120.433 121.300 0.083 0.000 2.678 123 W HA 0.113 4.773 4.660 -0.000 0.000 0.256 123 W C 1.333 177.903 176.519 0.085 0.000 1.280 123 W CA -0.017 57.388 57.345 0.101 0.000 1.345 123 W CB 0.117 29.652 29.460 0.125 0.000 1.118 123 W HN 0.154 nan 8.180 nan 0.000 0.629 124 I N 0.640 121.345 120.570 0.226 0.000 3.956 124 I HA 0.081 4.251 4.170 -0.000 0.000 0.333 124 I C 0.846 177.008 176.117 0.076 0.000 1.302 124 I CA 0.174 61.561 61.300 0.145 0.000 1.122 124 I CB -0.873 37.216 38.000 0.148 0.000 1.013 124 I HN -0.036 nan 8.210 nan 0.000 0.405 125 R N 0.475 120.998 120.500 0.038 0.000 2.340 125 R HA 0.552 4.892 4.340 -0.000 0.000 0.300 125 R C 0.924 177.228 176.300 0.006 0.000 1.069 125 R CA 0.596 56.702 56.100 0.009 0.000 0.984 125 R CB 0.570 30.859 30.300 -0.019 0.000 1.003 125 R HN 0.127 nan 8.270 nan 0.000 0.459 126 G N 1.535 110.340 108.800 0.009 0.000 2.213 126 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.226 126 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.226 126 G C -0.032 174.877 174.900 0.014 0.000 0.992 126 G CA -0.096 45.008 45.100 0.007 0.000 0.632 126 G HN 0.733 nan 8.290 nan 0.000 0.511 127 c N 2.405 121.019 118.600 0.024 0.000 2.527 127 c HA 0.649 5.219 4.570 -0.000 0.000 0.396 127 c C 0.880 174.983 174.090 0.022 0.000 1.289 127 c CA -0.529 55.816 56.329 0.025 0.000 2.047 127 c CB 0.659 43.191 42.510 0.037 0.000 2.568 127 c HN 0.624 nan 8.230 nan 0.000 0.573 128 R N 3.267 123.777 120.500 0.016 0.000 3.171 128 R HA 0.650 4.990 4.340 -0.000 0.000 0.241 128 R C -0.994 175.315 176.300 0.014 0.000 1.421 128 R CA -0.197 55.911 56.100 0.014 0.000 1.444 128 R CB -1.216 29.089 30.300 0.009 0.000 1.247 128 R HN 0.729 nan 8.270 nan 0.000 0.636 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502