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 1jj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.011 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 1 K CB 0.000 32.418 32.500 -0.137 0.000 1.064 2 V N 2.521 122.431 119.914 -0.007 0.000 2.384 2 V HA 0.443 4.632 4.120 0.114 0.000 0.287 2 V C -0.660 175.461 176.094 0.045 0.000 1.020 2 V CA -0.591 61.762 62.300 0.088 0.000 0.850 2 V CB 0.576 32.454 31.823 0.092 0.000 0.987 2 V HN 0.604 nan 8.190 nan 0.000 0.436 3 F N 2.490 122.470 119.950 0.050 0.000 2.410 3 F HA 0.575 5.172 4.527 0.117 0.000 0.334 3 F C 1.258 177.003 175.800 -0.091 0.000 1.134 3 F CA 0.525 58.497 58.000 -0.047 0.000 1.227 3 F CB 0.969 39.890 39.000 -0.133 0.000 1.194 3 F HN 0.564 nan 8.300 nan 0.000 0.571 4 G N 1.977 110.816 108.800 0.064 0.000 2.448 4 G HA2 0.245 4.273 3.960 0.114 0.000 0.285 4 G HA3 0.245 4.273 3.960 0.114 0.000 0.285 4 G C 0.706 175.483 174.900 -0.205 0.000 1.176 4 G CA -0.603 44.493 45.100 -0.007 0.000 0.852 4 G HN 0.785 nan 8.290 nan 0.000 0.530 5 R N 0.371 120.735 120.500 -0.226 0.000 2.115 5 R HA -0.176 4.232 4.340 0.114 0.000 0.239 5 R C 2.335 178.523 176.300 -0.187 0.000 1.133 5 R CA 2.438 58.334 56.100 -0.341 0.000 0.935 5 R CB -0.698 29.664 30.300 0.104 0.000 0.853 5 R HN 0.546 nan 8.270 nan 0.000 0.433 6 c N 0.488 119.058 118.600 -0.050 0.000 2.440 6 c HA -0.041 4.598 4.570 0.114 0.000 0.278 6 c C 2.565 176.646 174.090 -0.015 0.000 1.295 6 c CA 0.863 57.183 56.329 -0.015 0.000 1.738 6 c CB -0.840 41.676 42.510 0.010 0.000 1.987 6 c HN 0.666 nan 8.230 nan 0.000 0.492 7 E N 0.532 120.735 120.200 0.005 0.000 2.110 7 E HA -0.234 4.185 4.350 0.114 0.000 0.193 7 E C 2.030 178.697 176.600 0.112 0.000 0.988 7 E CA 1.068 57.520 56.400 0.086 0.000 0.804 7 E CB -0.152 29.628 29.700 0.132 0.000 0.745 7 E HN 0.532 nan 8.360 nan 0.000 0.458 8 L N 0.687 121.893 121.223 -0.029 0.000 2.072 8 L HA 0.029 4.438 4.340 0.114 0.000 0.205 8 L C 2.271 179.007 176.870 -0.223 0.000 1.079 8 L CA 1.935 56.581 54.840 -0.323 0.000 0.752 8 L CB -0.624 41.079 42.059 -0.594 0.000 0.906 8 L HN 0.160 nan 8.230 nan 0.000 0.436 9 A N -0.227 122.510 122.820 -0.138 0.000 1.908 9 A HA -0.171 4.217 4.320 0.114 0.000 0.218 9 A C 2.459 180.019 177.584 -0.039 0.000 1.181 9 A CA 1.987 53.991 52.037 -0.055 0.000 0.627 9 A CB -1.216 17.786 19.000 0.003 0.000 0.818 9 A HN 0.571 nan 8.150 nan 0.000 0.445 10 A N -0.329 122.475 122.820 -0.026 0.000 1.902 10 A HA 0.175 4.563 4.320 0.114 0.000 0.217 10 A C 2.501 180.071 177.584 -0.023 0.000 1.181 10 A CA 2.103 54.132 52.037 -0.013 0.000 0.623 10 A CB -0.963 18.040 19.000 0.006 0.000 0.818 10 A HN 1.058 nan 8.150 nan 0.000 0.443 11 A N -0.611 122.199 122.820 -0.017 0.000 1.898 11 A HA -0.064 4.325 4.320 0.114 0.000 0.216 11 A C 2.248 179.849 177.584 0.029 0.000 1.181 11 A CA 1.687 53.736 52.037 0.019 0.000 0.620 11 A CB -0.516 18.498 19.000 0.024 0.000 0.819 11 A HN 0.516 nan 8.150 nan 0.000 0.442 12 M N -0.886 118.665 119.600 -0.081 0.000 2.159 12 M HA -0.138 4.410 4.480 0.114 0.000 0.263 12 M C 2.242 178.477 176.300 -0.108 0.000 1.063 12 M CA 1.889 57.113 55.300 -0.127 0.000 1.110 12 M CB -0.273 32.217 32.600 -0.183 0.000 1.374 12 M HN 0.471 nan 8.290 nan 0.000 0.411 13 K N 0.632 120.989 120.400 -0.071 0.000 2.025 13 K HA -0.187 4.201 4.320 0.114 0.000 0.207 13 K C 2.110 178.659 176.600 -0.085 0.000 1.049 13 K CA 1.385 57.637 56.287 -0.058 0.000 0.933 13 K CB -0.081 32.402 32.500 -0.028 0.000 0.714 13 K HN 0.130 nan 8.250 nan 0.000 0.438 14 R N -0.246 120.186 120.500 -0.114 0.000 2.105 14 R HA -0.160 4.249 4.340 0.114 0.000 0.239 14 R C 1.030 177.141 176.300 -0.315 0.000 1.135 14 R CA 1.927 57.901 56.100 -0.210 0.000 0.967 14 R CB -0.185 29.960 30.300 -0.258 0.000 0.861 14 R HN 0.397 nan 8.270 nan 0.000 0.442 15 H N -1.508 117.478 119.070 -0.139 0.000 2.536 15 H HA 0.234 4.866 4.556 0.128 0.000 0.276 15 H C 0.676 175.877 175.328 -0.213 0.000 1.019 15 H CA 0.568 56.511 56.048 -0.175 0.000 1.159 15 H CB 0.826 30.457 29.762 -0.218 0.000 1.373 15 H HN 0.534 nan 8.280 nan 0.000 0.584 16 G N 0.718 109.456 108.800 -0.102 0.000 2.176 16 G HA2 -0.287 3.741 3.960 0.114 0.000 0.252 16 G HA3 -0.287 3.741 3.960 0.114 0.000 0.252 16 G C 0.828 175.641 174.900 -0.145 0.000 1.024 16 G CA 0.395 45.441 45.100 -0.090 0.000 0.755 16 G HN 0.469 nan 8.290 nan 0.000 0.507 17 L N -0.388 120.674 121.223 -0.269 0.000 2.446 17 L HA 0.158 4.566 4.340 0.114 0.000 0.219 17 L C 1.310 178.106 176.870 -0.123 0.000 1.116 17 L CA 0.257 54.800 54.840 -0.496 0.000 0.844 17 L CB 0.046 41.478 42.059 -1.045 0.000 0.970 17 L HN 0.268 nan 8.230 nan 0.000 0.457 18 D N 1.446 121.853 120.400 0.012 0.000 2.363 18 D HA -0.077 4.632 4.640 0.114 0.000 0.263 18 D C 0.871 177.286 176.300 0.191 0.000 1.258 18 D CA 0.618 54.706 54.000 0.146 0.000 0.907 18 D CB -0.094 40.761 40.800 0.092 0.000 1.107 18 D HN 0.178 nan 8.370 nan 0.000 0.495 19 N N 2.987 121.858 118.700 0.284 0.000 2.850 19 N HA -0.298 4.510 4.740 0.114 0.000 0.249 19 N C -0.880 174.779 175.510 0.247 0.000 1.060 19 N CA -0.037 53.150 53.050 0.228 0.000 0.825 19 N CB -1.244 37.314 38.487 0.119 0.000 1.132 19 N HN 0.484 nan 8.380 nan 0.000 0.564 20 Y N 2.286 122.740 120.300 0.257 0.000 2.650 20 Y HA 0.082 4.707 4.550 0.125 0.000 0.331 20 Y C 1.149 177.258 175.900 0.348 0.000 1.165 20 Y CA 0.751 58.979 58.100 0.213 0.000 1.473 20 Y CB 0.337 38.849 38.460 0.086 0.000 1.224 20 Y HN 0.105 nan 8.280 nan 0.000 0.533 21 R N 4.035 124.338 120.500 -0.329 0.000 3.641 21 R HA -0.206 4.202 4.340 0.114 0.000 0.286 21 R C 0.980 177.294 176.300 0.024 0.000 1.153 21 R CA 1.001 57.030 56.100 -0.118 0.000 0.775 21 R CB -2.063 28.256 30.300 0.031 0.000 1.215 21 R HN 1.457 nan 8.270 nan 0.000 0.474 22 G N -1.732 107.056 108.800 -0.020 0.000 2.157 22 G HA2 -0.364 3.664 3.960 0.114 0.000 0.248 22 G HA3 -0.364 3.664 3.960 0.114 0.000 0.248 22 G C -0.273 174.482 174.900 -0.241 0.000 0.979 22 G CA 0.429 45.439 45.100 -0.151 0.000 0.650 22 G HN 0.357 nan 8.290 nan 0.000 0.529 23 Y N 2.191 122.557 120.300 0.111 0.000 2.342 23 Y HA 0.553 5.177 4.550 0.122 0.000 0.338 23 Y C 1.140 177.166 175.900 0.210 0.000 0.965 23 Y CA -0.340 57.803 58.100 0.071 0.000 1.159 23 Y CB 1.377 39.726 38.460 -0.184 0.000 1.157 23 Y HN 0.366 nan 8.280 nan 0.000 0.486 24 S N 2.799 118.653 115.700 0.255 0.000 2.576 24 S HA 0.034 4.573 4.470 0.114 0.000 0.272 24 S C 1.317 176.126 174.600 0.347 0.000 1.352 24 S CA -0.691 57.662 58.200 0.255 0.000 1.021 24 S CB 0.682 63.989 63.200 0.177 0.000 0.887 24 S HN 0.897 nan 8.310 nan 0.000 0.542 25 L N 1.733 123.147 121.223 0.319 0.000 2.021 25 L HA -0.149 4.259 4.340 0.114 0.000 0.215 25 L C 2.688 179.744 176.870 0.311 0.000 1.074 25 L CA 2.083 57.124 54.840 0.336 0.000 0.760 25 L CB -1.427 40.748 42.059 0.193 0.000 0.889 25 L HN 1.062 nan 8.230 nan 0.000 0.433 26 G N -0.568 108.389 108.800 0.262 0.000 2.469 26 G HA2 -0.328 3.700 3.960 0.114 0.000 0.220 26 G HA3 -0.328 3.700 3.960 0.114 0.000 0.220 26 G C 1.354 176.399 174.900 0.242 0.000 1.136 26 G CA 0.886 46.162 45.100 0.293 0.000 0.759 26 G HN 0.420 nan 8.290 nan 0.000 0.562 27 N N 0.261 119.073 118.700 0.186 0.000 2.084 27 N HA -0.125 4.684 4.740 0.114 0.000 0.190 27 N C 2.012 177.433 175.510 -0.148 0.000 1.030 27 N CA 1.382 54.485 53.050 0.088 0.000 0.849 27 N CB -0.330 38.134 38.487 -0.039 0.000 1.012 27 N HN 0.606 nan 8.380 nan 0.000 0.423 28 W N 1.181 122.440 121.300 -0.068 0.000 2.381 28 W HA -0.050 4.672 4.660 0.103 0.000 0.301 28 W C 2.367 178.770 176.519 -0.195 0.000 1.205 28 W CA 0.130 57.342 57.345 -0.222 0.000 1.285 28 W CB -0.746 28.588 29.460 -0.210 0.000 1.133 28 W HN -0.180 nan 8.180 nan 0.000 0.521 29 V N -0.519 119.457 119.914 0.103 0.000 2.358 29 V HA -0.314 3.875 4.120 0.114 0.000 0.246 29 V C 2.180 178.159 176.094 -0.191 0.000 1.047 29 V CA 1.681 64.001 62.300 0.034 0.000 1.035 29 V CB -1.192 30.701 31.823 0.117 0.000 0.658 29 V HN 0.422 nan 8.190 nan 0.000 0.452 30 c N 0.511 118.875 118.600 -0.392 0.000 2.429 30 c HA -0.120 4.519 4.570 0.114 0.000 0.277 30 c C 3.100 176.983 174.090 -0.346 0.000 1.262 30 c CA 0.951 56.807 56.329 -0.789 0.000 1.733 30 c CB -1.189 41.065 42.510 -0.427 0.000 2.010 30 c HN 0.581 nan 8.230 nan 0.000 0.483 31 A N 0.340 123.085 122.820 -0.124 0.000 1.902 31 A HA 0.073 4.462 4.320 0.114 0.000 0.217 31 A C 2.477 179.953 177.584 -0.180 0.000 1.181 31 A CA 2.289 54.270 52.037 -0.093 0.000 0.623 31 A CB -1.204 17.600 19.000 -0.326 0.000 0.818 31 A HN 0.864 nan 8.150 nan 0.000 0.443 32 A N -0.198 122.509 122.820 -0.188 0.000 1.972 32 A HA -0.144 4.245 4.320 0.114 0.000 0.219 32 A C 2.046 179.440 177.584 -0.316 0.000 1.169 32 A CA 2.366 54.331 52.037 -0.119 0.000 0.635 32 A CB -0.387 18.652 19.000 0.065 0.000 0.810 32 A HN 0.493 nan 8.150 nan 0.000 0.446 33 K N -0.486 119.520 120.400 -0.656 0.000 2.002 33 K HA -0.086 4.302 4.320 0.114 0.000 0.209 33 K C 1.222 177.245 176.600 -0.963 0.000 1.048 33 K CA 1.882 57.353 56.287 -1.360 0.000 0.930 33 K CB -0.620 30.834 32.500 -1.744 0.000 0.714 33 K HN 0.361 nan 8.250 nan 0.000 0.438 34 F N 1.014 120.744 119.950 -0.366 0.000 2.615 34 F HA 0.159 4.753 4.527 0.111 0.000 0.297 34 F C 2.049 177.780 175.800 -0.115 0.000 1.124 34 F CA 0.431 58.310 58.000 -0.201 0.000 1.451 34 F CB 0.060 38.973 39.000 -0.145 0.000 1.103 34 F HN 0.073 nan 8.300 nan 0.000 0.569 35 E N -0.213 119.996 120.200 0.015 0.000 2.060 35 E HA -0.055 4.363 4.350 0.114 0.000 0.189 35 E C 1.967 178.577 176.600 0.017 0.000 0.974 35 E CA 1.629 58.066 56.400 0.061 0.000 0.808 35 E CB -0.262 29.487 29.700 0.082 0.000 0.768 35 E HN 0.370 nan 8.360 nan 0.000 0.453 36 S N -0.644 115.025 115.700 -0.052 0.000 2.787 36 S HA 0.098 4.636 4.470 0.114 0.000 0.255 36 S C 0.389 174.931 174.600 -0.097 0.000 1.051 36 S CA 0.183 58.362 58.200 -0.034 0.000 1.124 36 S CB 0.195 63.407 63.200 0.020 0.000 1.104 36 S HN 0.091 nan 8.310 nan 0.000 0.623 37 N N 1.265 119.801 118.700 -0.274 0.000 2.740 37 N HA -0.222 4.586 4.740 0.114 0.000 0.248 37 N C -0.470 174.885 175.510 -0.259 0.000 1.062 37 N CA 0.852 53.646 53.050 -0.427 0.000 0.704 37 N CB -2.460 35.901 38.487 -0.211 0.000 0.968 37 N HN 0.559 nan 8.380 nan 0.000 0.547 38 F N -3.518 116.400 119.950 -0.054 0.000 3.034 38 F HA -0.268 4.324 4.527 0.109 0.000 0.286 38 F C 0.850 176.706 175.800 0.093 0.000 0.804 38 F CA 0.632 58.639 58.000 0.012 0.000 1.161 38 F CB -2.054 36.978 39.000 0.054 0.000 1.317 38 F HN 0.438 nan 8.300 nan 0.000 0.453 39 N N 1.004 119.819 118.700 0.193 0.000 2.439 39 N HA 0.199 5.008 4.740 0.114 0.000 0.249 39 N C 1.278 176.879 175.510 0.152 0.000 1.003 39 N CA 0.784 53.929 53.050 0.158 0.000 0.942 39 N CB 1.210 39.751 38.487 0.089 0.000 1.115 39 N HN 0.273 nan 8.380 nan 0.000 0.505 40 T N 0.455 115.121 114.554 0.187 0.000 3.007 40 T HA -0.067 4.352 4.350 0.114 0.000 0.270 40 T C 1.052 175.826 174.700 0.123 0.000 1.107 40 T CA 1.020 63.219 62.100 0.166 0.000 1.118 40 T CB 0.145 69.133 68.868 0.201 0.000 0.889 40 T HN 0.392 nan 8.240 nan 0.000 0.506 41 Q N 0.503 120.365 119.800 0.103 0.000 2.319 41 Q HA 0.457 4.865 4.340 0.114 0.000 0.202 41 Q C 0.950 176.997 176.000 0.079 0.000 0.896 41 Q CA 0.083 55.939 55.803 0.089 0.000 0.942 41 Q CB 0.415 29.193 28.738 0.068 0.000 1.083 41 Q HN 0.727 nan 8.270 nan 0.000 0.510 42 A N 1.893 124.757 122.820 0.072 0.000 2.498 42 A HA 0.326 4.714 4.320 0.114 0.000 0.239 42 A C 0.459 178.057 177.584 0.024 0.000 1.068 42 A CA 0.438 52.502 52.037 0.044 0.000 0.766 42 A CB 0.110 19.134 19.000 0.041 0.000 1.003 42 A HN 0.224 nan 8.150 nan 0.000 0.497 43 T N 0.024 114.561 114.554 -0.029 0.000 2.900 43 T HA 0.624 5.043 4.350 0.114 0.000 0.303 43 T C -1.028 173.600 174.700 -0.119 0.000 1.142 43 T CA -0.932 61.086 62.100 -0.138 0.000 1.007 43 T CB 1.675 70.429 68.868 -0.190 0.000 1.156 43 T HN 0.753 nan 8.240 nan 0.000 0.490 44 N N 1.233 119.834 118.700 -0.165 0.000 2.425 44 N HA 0.256 5.064 4.740 0.114 0.000 0.289 44 N C -1.190 174.250 175.510 -0.115 0.000 1.074 44 N CA -0.599 52.393 53.050 -0.097 0.000 0.905 44 N CB 1.999 40.460 38.487 -0.043 0.000 1.586 44 N HN 0.425 nan 8.380 nan 0.000 0.490 45 R N 2.056 122.506 120.500 -0.083 0.000 2.441 45 R HA 0.360 4.768 4.340 0.114 0.000 0.284 45 R C -0.680 175.597 176.300 -0.039 0.000 1.070 45 R CA -0.121 55.938 56.100 -0.068 0.000 1.047 45 R CB 0.125 30.395 30.300 -0.049 0.000 1.016 45 R HN 0.683 nan 8.270 nan 0.000 0.477 46 N N -1.377 117.304 118.700 -0.032 0.000 2.402 46 N HA 0.167 4.975 4.740 0.114 0.000 0.294 46 N C 0.903 176.403 175.510 -0.016 0.000 1.203 46 N CA -0.421 52.620 53.050 -0.015 0.000 0.838 46 N CB 1.466 39.949 38.487 -0.006 0.000 1.306 46 N HN 0.511 nan 8.380 nan 0.000 0.510 47 T N -2.830 111.718 114.554 -0.009 0.000 2.929 47 T HA -0.193 4.225 4.350 0.114 0.000 0.271 47 T C 0.922 175.611 174.700 -0.018 0.000 1.085 47 T CA 1.307 63.401 62.100 -0.010 0.000 1.125 47 T CB -0.343 68.523 68.868 -0.003 0.000 0.874 47 T HN 0.682 nan 8.240 nan 0.000 0.494 48 D N 0.755 121.141 120.400 -0.024 0.000 2.319 48 D HA 0.224 4.933 4.640 0.114 0.000 0.230 48 D C 1.617 177.883 176.300 -0.057 0.000 1.094 48 D CA 0.511 54.486 54.000 -0.042 0.000 0.856 48 D CB -0.673 40.095 40.800 -0.053 0.000 0.915 48 D HN 0.617 nan 8.370 nan 0.000 0.517 49 G N 0.294 109.068 108.800 -0.043 0.000 2.199 49 G HA2 -0.298 3.730 3.960 0.114 0.000 0.254 49 G HA3 -0.298 3.730 3.960 0.114 0.000 0.254 49 G C 0.442 175.317 174.900 -0.042 0.000 0.982 49 G CA 0.482 45.557 45.100 -0.041 0.000 0.632 49 G HN 0.823 nan 8.290 nan 0.000 0.529 50 S N -0.479 115.189 115.700 -0.052 0.000 2.669 50 S HA 0.786 5.324 4.470 0.114 0.000 0.270 50 S C -0.068 174.515 174.600 -0.027 0.000 1.225 50 S CA 0.600 58.777 58.200 -0.038 0.000 0.991 50 S CB 2.212 65.371 63.200 -0.069 0.000 0.987 50 S HN 0.685 nan 8.310 nan 0.000 0.552 51 T N 1.435 115.984 114.554 -0.009 0.000 2.893 51 T HA 0.462 4.881 4.350 0.114 0.000 0.293 51 T C -1.641 172.952 174.700 -0.178 0.000 1.027 51 T CA -0.731 61.267 62.100 -0.170 0.000 0.988 51 T CB 1.411 70.065 68.868 -0.356 0.000 1.043 51 T HN 0.635 nan 8.240 nan 0.000 0.461 52 D N 1.719 121.983 120.400 -0.228 0.000 2.198 52 D HA 0.385 5.094 4.640 0.114 0.000 0.245 52 D C -0.914 175.263 176.300 -0.205 0.000 1.079 52 D CA -0.016 53.950 54.000 -0.056 0.000 0.854 52 D CB 1.134 41.950 40.800 0.027 0.000 1.148 52 D HN 0.420 nan 8.370 nan 0.000 0.456 53 Y N 0.363 120.726 120.300 0.104 0.000 2.409 53 Y HA 0.501 5.122 4.550 0.118 0.000 0.343 53 Y C 1.166 177.120 175.900 0.089 0.000 0.973 53 Y CA -0.381 57.771 58.100 0.086 0.000 1.064 53 Y CB 2.113 40.620 38.460 0.078 0.000 1.207 53 Y HN 0.642 nan 8.280 nan 0.000 0.452 54 G N 1.898 110.833 108.800 0.225 0.000 2.741 54 G HA2 -0.303 3.725 3.960 0.114 0.000 0.222 54 G HA3 -0.303 3.725 3.960 0.114 0.000 0.222 54 G C 0.613 175.584 174.900 0.118 0.000 1.364 54 G CA -0.079 45.117 45.100 0.159 0.000 0.866 54 G HN 0.898 nan 8.290 nan 0.000 0.555 55 I N -1.224 119.401 120.570 0.091 0.000 2.423 55 I HA -0.059 4.180 4.170 0.114 0.000 0.254 55 I C 1.927 178.062 176.117 0.031 0.000 1.151 55 I CA 1.474 62.811 61.300 0.061 0.000 1.421 55 I CB -0.072 37.943 38.000 0.024 0.000 1.079 55 I HN 0.329 nan 8.210 nan 0.000 0.431 56 L N 0.548 121.805 121.223 0.057 0.000 2.857 56 L HA 0.243 4.651 4.340 0.114 0.000 0.249 56 L C 0.394 177.441 176.870 0.294 0.000 1.172 56 L CA 0.302 55.186 54.840 0.073 0.000 0.980 56 L CB -0.346 41.730 42.059 0.027 0.000 1.299 56 L HN 0.229 nan 8.230 nan 0.000 0.535 57 Q N 0.676 120.610 119.800 0.224 0.000 2.431 57 Q HA -0.220 4.188 4.340 0.114 0.000 0.344 57 Q C -0.007 176.167 176.000 0.289 0.000 1.384 57 Q CA 0.834 56.777 55.803 0.233 0.000 0.984 57 Q CB -1.685 27.175 28.738 0.204 0.000 1.204 57 Q HN 0.408 nan 8.270 nan 0.000 0.392 58 I N 1.099 121.849 120.570 0.300 0.000 2.496 58 I HA 0.056 4.295 4.170 0.114 0.000 0.285 58 I C 1.289 177.628 176.117 0.370 0.000 1.080 58 I CA -0.019 61.457 61.300 0.293 0.000 1.404 58 I CB 0.528 38.672 38.000 0.241 0.000 1.403 58 I HN 0.159 nan 8.210 nan 0.000 0.539 59 N N 4.087 123.048 118.700 0.436 0.000 2.488 59 N HA -0.000 4.808 4.740 0.114 0.000 0.274 59 N C 0.989 176.704 175.510 0.342 0.000 1.111 59 N CA -0.064 53.218 53.050 0.387 0.000 0.974 59 N CB 1.275 39.988 38.487 0.376 0.000 1.089 59 N HN 0.708 nan 8.380 nan 0.000 0.465 60 S N 3.296 119.145 115.700 0.247 0.000 2.555 60 S HA -0.058 4.480 4.470 0.114 0.000 0.230 60 S C 1.639 176.205 174.600 -0.057 0.000 0.978 60 S CA 0.301 58.593 58.200 0.152 0.000 0.934 60 S CB 0.057 63.406 63.200 0.247 0.000 0.766 60 S HN 0.693 nan 8.310 nan 0.000 0.533 61 R N -0.290 120.078 120.500 -0.221 0.000 2.100 61 R HA 0.089 4.498 4.340 0.114 0.000 0.220 61 R C 1.205 177.062 176.300 -0.739 0.000 1.091 61 R CA 1.283 57.034 56.100 -0.583 0.000 0.986 61 R CB -0.057 29.698 30.300 -0.908 0.000 0.888 61 R HN 0.620 nan 8.270 nan 0.000 0.444 62 W N -2.086 119.003 121.300 -0.352 0.000 2.866 62 W HA 0.235 4.945 4.660 0.083 0.000 0.258 62 W C 1.271 177.316 176.519 -0.790 0.000 1.183 62 W CA -0.698 56.199 57.345 -0.747 0.000 1.451 62 W CB -0.202 28.464 29.460 -1.323 0.000 0.959 62 W HN 0.015 nan 8.180 nan 0.000 0.622 63 W N 0.151 121.576 121.300 0.209 0.000 2.699 63 W HA 0.228 4.909 4.660 0.035 0.000 0.265 63 W C 0.895 177.452 176.519 0.064 0.000 1.210 63 W CA 0.151 57.571 57.345 0.125 0.000 1.414 63 W CB -0.479 29.050 29.460 0.115 0.000 1.043 63 W HN -0.311 nan 8.180 nan 0.000 0.599 64 c N -0.151 118.588 118.600 0.232 0.000 2.971 64 c HA 0.693 5.332 4.570 0.114 0.000 0.310 64 c C -0.501 173.601 174.090 0.019 0.000 1.285 64 c CA -1.308 55.080 56.329 0.098 0.000 1.593 64 c CB 0.964 43.502 42.510 0.047 0.000 2.076 64 c HN 0.201 nan 8.230 nan 0.000 0.472 65 N N 0.802 119.487 118.700 -0.026 0.000 2.425 65 N HA 0.449 5.258 4.740 0.114 0.000 0.268 65 N C 0.057 175.522 175.510 -0.076 0.000 0.991 65 N CA -0.128 52.898 53.050 -0.041 0.000 0.931 65 N CB 1.073 39.541 38.487 -0.031 0.000 1.130 65 N HN 0.854 nan 8.380 nan 0.000 0.493 66 D N 2.131 122.501 120.400 -0.051 0.000 2.469 66 D HA 0.194 4.902 4.640 0.114 0.000 0.213 66 D C 1.125 177.420 176.300 -0.009 0.000 1.135 66 D CA 0.246 54.218 54.000 -0.047 0.000 0.834 66 D CB -0.332 40.484 40.800 0.028 0.000 1.009 66 D HN 0.695 nan 8.370 nan 0.000 0.507 67 G N 2.058 110.848 108.800 -0.016 0.000 2.189 67 G HA2 -0.400 3.628 3.960 0.114 0.000 0.267 67 G HA3 -0.400 3.628 3.960 0.114 0.000 0.267 67 G C 0.995 175.890 174.900 -0.008 0.000 0.975 67 G CA 0.607 45.698 45.100 -0.014 0.000 0.644 67 G HN 0.634 nan 8.290 nan 0.000 0.537 68 R N -0.688 119.814 120.500 0.003 0.000 2.572 68 R HA 0.369 4.777 4.340 0.114 0.000 0.370 68 R C -0.319 175.975 176.300 -0.010 0.000 1.005 68 R CA 0.249 56.350 56.100 0.002 0.000 1.146 68 R CB 0.205 30.516 30.300 0.019 0.000 1.390 68 R HN 0.203 nan 8.270 nan 0.000 0.553 69 T N 3.370 117.910 114.554 -0.023 0.000 2.758 69 T HA 0.376 4.794 4.350 0.114 0.000 0.285 69 T C -2.557 172.091 174.700 -0.087 0.000 0.981 69 T CA -1.565 60.503 62.100 -0.053 0.000 0.965 69 T CB 1.935 70.767 68.868 -0.059 0.000 0.927 69 T HN 0.007 nan 8.240 nan 0.000 0.448 70 P HA 0.318 nan 4.420 nan 0.000 0.268 70 P C 0.973 178.180 177.300 -0.155 0.000 1.204 70 P CA 0.421 63.460 63.100 -0.102 0.000 0.768 70 P CB 0.384 32.033 31.700 -0.086 0.000 0.842 71 G N 1.696 110.410 108.800 -0.143 0.000 2.160 71 G HA2 -0.265 3.764 3.960 0.114 0.000 0.251 71 G HA3 -0.265 3.764 3.960 0.114 0.000 0.251 71 G C 0.467 175.218 174.900 -0.249 0.000 1.008 71 G CA 0.200 45.188 45.100 -0.186 0.000 0.724 71 G HN 0.744 nan 8.290 nan 0.000 0.514 72 S N -0.672 114.909 115.700 -0.197 0.000 2.549 72 S HA 0.465 5.004 4.470 0.114 0.000 0.286 72 S C 1.658 176.168 174.600 -0.149 0.000 1.314 72 S CA 0.137 58.219 58.200 -0.198 0.000 1.062 72 S CB 0.530 63.656 63.200 -0.124 0.000 0.865 72 S HN 0.381 nan 8.310 nan 0.000 0.498 73 R N 2.469 122.879 120.500 -0.150 0.000 2.316 73 R HA 0.150 4.559 4.340 0.114 0.000 0.201 73 R C 0.336 176.609 176.300 -0.045 0.000 0.888 73 R CA 0.155 56.210 56.100 -0.076 0.000 1.041 73 R CB -0.996 29.284 30.300 -0.033 0.000 1.115 73 R HN 0.838 nan 8.270 nan 0.000 0.559 74 N N 1.569 120.242 118.700 -0.044 0.000 2.705 74 N HA -0.163 4.645 4.740 0.114 0.000 0.255 74 N C 0.406 175.950 175.510 0.057 0.000 1.008 74 N CA 0.092 53.151 53.050 0.016 0.000 0.742 74 N CB -0.677 37.814 38.487 0.007 0.000 0.906 74 N HN 0.048 nan 8.380 nan 0.000 0.541 75 L N -1.135 120.127 121.223 0.065 0.000 2.362 75 L HA -0.044 4.365 4.340 0.114 0.000 0.219 75 L C 2.040 179.061 176.870 0.252 0.000 1.134 75 L CA 0.907 55.828 54.840 0.136 0.000 0.807 75 L CB -1.118 40.986 42.059 0.075 0.000 0.927 75 L HN 0.621 nan 8.230 nan 0.000 0.447 76 c N -1.193 117.579 118.600 0.286 0.000 2.791 76 c HA 0.148 4.787 4.570 0.114 0.000 0.270 76 c C 1.476 175.638 174.090 0.119 0.000 1.257 76 c CA -0.524 55.936 56.329 0.218 0.000 1.699 76 c CB -1.535 41.113 42.510 0.230 0.000 1.904 76 c HN 0.692 nan 8.230 nan 0.000 0.603 77 N N 1.343 120.102 118.700 0.098 0.000 2.714 77 N HA -0.201 4.607 4.740 0.114 0.000 0.253 77 N C -0.567 174.965 175.510 0.037 0.000 1.024 77 N CA 0.680 53.762 53.050 0.055 0.000 0.726 77 N CB -0.839 37.675 38.487 0.045 0.000 0.908 77 N HN 0.788 nan 8.380 nan 0.000 0.542 78 I N -3.488 117.103 120.570 0.034 0.000 2.913 78 I HA 0.655 4.893 4.170 0.114 0.000 0.302 78 I C -2.873 173.235 176.117 -0.015 0.000 1.246 78 I CA -2.159 59.146 61.300 0.009 0.000 1.010 78 I CB 2.474 40.481 38.000 0.011 0.000 1.259 78 I HN -0.220 nan 8.210 nan 0.000 0.434 79 P HA 0.182 nan 4.420 nan 0.000 0.275 79 P C 0.369 177.587 177.300 -0.136 0.000 1.228 79 P CA -0.252 62.801 63.100 -0.077 0.000 0.786 79 P CB 1.476 33.137 31.700 -0.066 0.000 0.927 80 c N 1.143 119.589 118.600 -0.255 0.000 2.432 80 c HA -0.106 4.533 4.570 0.114 0.000 0.280 80 c C 2.935 176.758 174.090 -0.444 0.000 1.353 80 c CA 1.617 57.647 56.329 -0.499 0.000 1.766 80 c CB -1.843 39.975 42.510 -1.153 0.000 1.924 80 c HN 0.706 nan 8.230 nan 0.000 0.509 81 S N 1.887 117.418 115.700 -0.282 0.000 2.419 81 S HA -0.091 4.448 4.470 0.114 0.000 0.233 81 S C 1.859 176.416 174.600 -0.072 0.000 1.016 81 S CA 1.289 59.406 58.200 -0.138 0.000 0.974 81 S CB -0.451 62.703 63.200 -0.076 0.000 0.786 81 S HN 0.637 nan 8.310 nan 0.000 0.492 82 A N 1.349 124.124 122.820 -0.075 0.000 2.121 82 A HA 0.316 4.705 4.320 0.114 0.000 0.218 82 A C 2.017 179.587 177.584 -0.023 0.000 1.154 82 A CA 0.704 52.718 52.037 -0.038 0.000 0.679 82 A CB -0.615 18.363 19.000 -0.036 0.000 0.795 82 A HN 0.587 nan 8.150 nan 0.000 0.458 83 L N -0.879 120.327 121.223 -0.027 0.000 2.591 83 L HA 0.176 4.584 4.340 0.114 0.000 0.228 83 L C 0.644 177.554 176.870 0.067 0.000 1.133 83 L CA 0.110 54.963 54.840 0.021 0.000 0.880 83 L CB -0.042 42.047 42.059 0.050 0.000 1.033 83 L HN 0.290 nan 8.230 nan 0.000 0.450 84 L N -0.700 120.560 121.223 0.061 0.000 3.034 84 L HA 0.215 4.623 4.340 0.114 0.000 0.245 84 L C 0.679 177.589 176.870 0.066 0.000 1.295 84 L CA -0.065 54.830 54.840 0.092 0.000 1.068 84 L CB 0.305 42.431 42.059 0.113 0.000 1.426 84 L HN 0.049 nan 8.230 nan 0.000 0.531 85 S N -1.409 114.323 115.700 0.055 0.000 2.651 85 S HA 0.293 4.832 4.470 0.114 0.000 0.291 85 S C 1.265 175.911 174.600 0.077 0.000 1.141 85 S CA -0.453 57.776 58.200 0.049 0.000 1.027 85 S CB 1.855 65.072 63.200 0.028 0.000 1.043 85 S HN 0.214 nan 8.310 nan 0.000 0.530 86 S N 1.536 117.276 115.700 0.066 0.000 2.423 86 S HA -0.018 4.521 4.470 0.114 0.000 0.231 86 S C 0.479 175.170 174.600 0.152 0.000 1.014 86 S CA 0.551 58.800 58.200 0.082 0.000 0.965 86 S CB -0.256 62.947 63.200 0.006 0.000 0.785 86 S HN 0.807 nan 8.310 nan 0.000 0.495 87 D N 1.672 122.131 120.400 0.098 0.000 2.317 87 D HA 0.089 4.798 4.640 0.114 0.000 0.252 87 D C 0.978 177.300 176.300 0.036 0.000 1.174 87 D CA -0.328 53.726 54.000 0.090 0.000 0.866 87 D CB 0.668 41.496 40.800 0.047 0.000 1.127 87 D HN 0.330 nan 8.370 nan 0.000 0.467 88 I N 0.894 121.453 120.570 -0.018 0.000 3.684 88 I HA -0.009 4.230 4.170 0.114 0.000 0.304 88 I C 1.276 177.189 176.117 -0.340 0.000 1.278 88 I CA -0.263 60.932 61.300 -0.174 0.000 1.272 88 I CB -0.154 37.675 38.000 -0.286 0.000 1.029 88 I HN 0.100 nan 8.210 nan 0.000 0.458 89 T N 2.072 116.416 114.554 -0.350 0.000 2.624 89 T HA -0.256 4.162 4.350 0.114 0.000 0.268 89 T C 2.176 176.731 174.700 -0.240 0.000 1.041 89 T CA 2.299 64.166 62.100 -0.388 0.000 1.159 89 T CB -0.346 68.439 68.868 -0.139 0.000 0.863 89 T HN 0.644 nan 8.240 nan 0.000 0.434 90 A N 1.156 123.894 122.820 -0.137 0.000 1.908 90 A HA -0.114 4.274 4.320 0.114 0.000 0.218 90 A C 2.638 180.162 177.584 -0.099 0.000 1.181 90 A CA 2.099 54.081 52.037 -0.092 0.000 0.627 90 A CB -0.899 18.071 19.000 -0.050 0.000 0.818 90 A HN 0.451 nan 8.150 nan 0.000 0.445 91 S N -0.594 115.039 115.700 -0.111 0.000 2.368 91 S HA -0.114 4.425 4.470 0.114 0.000 0.225 91 S C 1.892 176.398 174.600 -0.158 0.000 1.030 91 S CA 1.381 59.526 58.200 -0.092 0.000 0.999 91 S CB -0.403 62.750 63.200 -0.078 0.000 0.844 91 S HN 0.346 nan 8.310 nan 0.000 0.459 92 V N 2.920 122.673 119.914 -0.269 0.000 2.358 92 V HA -0.150 4.038 4.120 0.114 0.000 0.246 92 V C 2.137 178.042 176.094 -0.315 0.000 1.047 92 V CA 1.480 63.563 62.300 -0.363 0.000 1.035 92 V CB -0.753 30.785 31.823 -0.474 0.000 0.658 92 V HN 0.416 nan 8.190 nan 0.000 0.452 93 N N -0.533 118.025 118.700 -0.236 0.000 2.166 93 N HA -0.187 4.621 4.740 0.114 0.000 0.186 93 N C 1.859 177.291 175.510 -0.130 0.000 1.019 93 N CA 1.800 54.745 53.050 -0.175 0.000 0.856 93 N CB -0.766 37.655 38.487 -0.111 0.000 0.993 93 N HN 0.579 nan 8.380 nan 0.000 0.426 94 c N 0.798 119.340 118.600 -0.096 0.000 2.466 94 c HA 0.220 4.859 4.570 0.114 0.000 0.278 94 c C 2.749 176.777 174.090 -0.103 0.000 1.288 94 c CA 0.848 57.142 56.329 -0.058 0.000 1.722 94 c CB -1.186 41.320 42.510 -0.008 0.000 2.017 94 c HN 0.451 nan 8.230 nan 0.000 0.488 95 A N 0.436 123.213 122.820 -0.070 0.000 1.940 95 A HA -0.195 4.193 4.320 0.114 0.000 0.219 95 A C 2.208 179.810 177.584 0.031 0.000 1.176 95 A CA 1.860 53.948 52.037 0.085 0.000 0.631 95 A CB -0.602 18.417 19.000 0.031 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.446 96 K N -0.291 119.996 120.400 -0.189 0.000 2.147 96 K HA -0.123 4.265 4.320 0.114 0.000 0.205 96 K C 1.983 178.619 176.600 0.060 0.000 1.049 96 K CA 1.569 57.721 56.287 -0.224 0.000 0.936 96 K CB -0.120 32.048 32.500 -0.554 0.000 0.722 96 K HN 0.468 nan 8.250 nan 0.000 0.446 97 K N 0.516 120.908 120.400 -0.014 0.000 2.103 97 K HA -0.014 4.375 4.320 0.114 0.000 0.204 97 K C 2.066 178.626 176.600 -0.066 0.000 1.052 97 K CA 0.903 57.204 56.287 0.023 0.000 0.945 97 K CB -0.010 32.517 32.500 0.047 0.000 0.722 97 K HN 0.078 nan 8.250 nan 0.000 0.443 98 I N 0.550 120.931 120.570 -0.316 0.000 2.142 98 I HA -0.253 3.985 4.170 0.114 0.000 0.240 98 I C 2.322 178.289 176.117 -0.251 0.000 1.078 98 I CA 0.967 61.867 61.300 -0.667 0.000 1.343 98 I CB -0.261 37.099 38.000 -1.066 0.000 1.046 98 I HN -0.028 nan 8.210 nan 0.000 0.405 99 V N -0.026 119.892 119.914 0.007 0.000 2.720 99 V HA -0.205 3.983 4.120 0.114 0.000 0.256 99 V C 2.090 178.258 176.094 0.123 0.000 1.082 99 V CA 1.994 64.364 62.300 0.116 0.000 1.101 99 V CB -0.119 31.921 31.823 0.361 0.000 0.693 99 V HN 0.364 nan 8.190 nan 0.000 0.479 100 S N -0.555 115.227 115.700 0.137 0.000 2.593 100 S HA -0.019 4.519 4.470 0.114 0.000 0.217 100 S C 1.199 175.846 174.600 0.078 0.000 0.966 100 S CA 0.641 58.910 58.200 0.116 0.000 0.914 100 S CB -0.195 63.091 63.200 0.142 0.000 0.776 100 S HN 0.733 nan 8.310 nan 0.000 0.523 101 D N 0.772 121.209 120.400 0.061 0.000 2.324 101 D HA 0.215 4.924 4.640 0.114 0.000 0.235 101 D C 1.433 177.754 176.300 0.036 0.000 1.095 101 D CA 0.669 54.711 54.000 0.071 0.000 0.871 101 D CB -0.366 40.514 40.800 0.133 0.000 0.906 101 D HN 0.371 nan 8.370 nan 0.000 0.522 102 G N 0.756 109.576 108.800 0.033 0.000 2.253 102 G HA2 -0.383 3.645 3.960 0.114 0.000 0.251 102 G HA3 -0.383 3.645 3.960 0.114 0.000 0.251 102 G C 0.979 175.892 174.900 0.021 0.000 0.998 102 G CA 0.433 45.548 45.100 0.025 0.000 0.621 102 G HN 0.581 nan 8.290 nan 0.000 0.524 103 N N 0.842 119.543 118.700 0.002 0.000 2.353 103 N HA 0.353 5.162 4.740 0.114 0.000 0.185 103 N C 1.587 177.096 175.510 -0.002 0.000 1.098 103 N CA 0.747 53.792 53.050 -0.008 0.000 0.872 103 N CB 0.494 38.951 38.487 -0.050 0.000 0.970 103 N HN 1.551 nan 8.380 nan 0.000 0.467 104 G N 2.283 111.087 108.800 0.007 0.000 2.566 104 G HA2 -0.356 3.673 3.960 0.114 0.000 0.280 104 G HA3 -0.356 3.673 3.960 0.114 0.000 0.280 104 G C 0.370 175.097 174.900 -0.289 0.000 1.225 104 G CA 0.342 45.438 45.100 -0.006 0.000 0.966 104 G HN 0.246 nan 8.290 nan 0.000 0.560 105 M N 1.592 120.746 119.600 -0.744 0.000 2.563 105 M HA 0.095 4.643 4.480 0.114 0.000 0.231 105 M C 1.793 177.889 176.300 -0.340 0.000 1.136 105 M CA 0.125 54.879 55.300 -0.909 0.000 1.026 105 M CB -0.245 30.961 32.600 -2.324 0.000 1.597 105 M HN 0.445 nan 8.290 nan 0.000 0.495 106 N N 1.060 119.722 118.700 -0.064 0.000 2.520 106 N HA -0.033 4.775 4.740 0.114 0.000 0.185 106 N C 1.612 177.150 175.510 0.046 0.000 1.068 106 N CA 0.770 53.935 53.050 0.192 0.000 0.911 106 N CB 0.089 38.678 38.487 0.170 0.000 0.961 106 N HN 0.358 nan 8.380 nan 0.000 0.446 107 A N 0.030 122.750 122.820 -0.166 0.000 2.070 107 A HA -0.103 4.286 4.320 0.114 0.000 0.220 107 A C 0.550 177.863 177.584 -0.451 0.000 1.159 107 A CA 0.552 52.347 52.037 -0.403 0.000 0.656 107 A CB -0.171 18.349 19.000 -0.800 0.000 0.800 107 A HN 0.271 nan 8.150 nan 0.000 0.453 108 W N -0.378 120.917 121.300 -0.008 0.000 2.278 108 W HA 0.371 5.073 4.660 0.071 0.000 0.317 108 W C 1.024 177.623 176.519 0.132 0.000 1.030 108 W CA -0.952 56.423 57.345 0.049 0.000 1.334 108 W CB 1.158 30.620 29.460 0.005 0.000 1.215 108 W HN 0.009 nan 8.180 nan 0.000 0.405 109 V N 4.880 124.937 119.914 0.238 0.000 2.332 109 V HA -0.310 3.878 4.120 0.114 0.000 0.248 109 V C 2.055 178.248 176.094 0.164 0.000 1.055 109 V CA 3.037 65.439 62.300 0.171 0.000 1.038 109 V CB -0.363 31.524 31.823 0.107 0.000 0.651 109 V HN 0.604 nan 8.190 nan 0.000 0.450 110 A N -1.140 121.798 122.820 0.197 0.000 1.940 110 A HA -0.282 4.107 4.320 0.114 0.000 0.219 110 A C 1.945 179.600 177.584 0.119 0.000 1.176 110 A CA 2.050 54.169 52.037 0.137 0.000 0.631 110 A CB -1.067 18.049 19.000 0.193 0.000 0.814 110 A HN 0.889 nan 8.150 nan 0.000 0.446 111 W N 0.452 121.786 121.300 0.055 0.000 2.381 111 W HA -0.117 4.618 4.660 0.125 0.000 0.301 111 W C 2.373 178.885 176.519 -0.011 0.000 1.205 111 W CA 1.760 59.104 57.345 -0.001 0.000 1.285 111 W CB -0.204 29.238 29.460 -0.030 0.000 1.133 111 W HN 0.273 nan 8.180 nan 0.000 0.521 112 R N 0.296 120.858 120.500 0.102 0.000 2.083 112 R HA -0.204 4.205 4.340 0.114 0.000 0.237 112 R C 1.804 177.956 176.300 -0.247 0.000 1.137 112 R CA 2.047 58.081 56.100 -0.110 0.000 0.951 112 R CB -0.628 29.748 30.300 0.126 0.000 0.851 112 R HN 0.188 nan 8.270 nan 0.000 0.434 113 N N 0.061 118.667 118.700 -0.155 0.000 2.300 113 N HA -0.072 4.736 4.740 0.114 0.000 0.179 113 N C 1.090 176.436 175.510 -0.275 0.000 1.016 113 N CA 1.110 54.052 53.050 -0.181 0.000 0.876 113 N CB 0.091 38.505 38.487 -0.122 0.000 0.979 113 N HN 0.301 nan 8.380 nan 0.000 0.432 114 R N -1.509 118.772 120.500 -0.365 0.000 2.521 114 R HA 0.331 4.739 4.340 0.114 0.000 0.289 114 R C 0.830 176.909 176.300 -0.368 0.000 0.936 114 R CA -0.003 55.806 56.100 -0.484 0.000 1.089 114 R CB 0.466 30.176 30.300 -0.984 0.000 1.348 114 R HN 0.154 nan 8.270 nan 0.000 0.536 115 c N 0.650 118.999 118.600 -0.419 0.000 2.378 115 c HA 0.166 4.804 4.570 0.114 0.000 0.389 115 c C 1.105 174.884 174.090 -0.519 0.000 1.394 115 c CA -0.385 55.729 56.329 -0.359 0.000 2.275 115 c CB 0.020 42.309 42.510 -0.368 0.000 2.567 115 c HN 0.276 nan 8.230 nan 0.000 0.556 116 K N 1.262 121.024 120.400 -1.063 0.000 2.504 116 K HA 0.254 4.642 4.320 0.114 0.000 0.278 116 K C 1.142 177.528 176.600 -0.357 0.000 1.025 116 K CA 1.301 57.052 56.287 -0.894 0.000 1.093 116 K CB -0.238 31.575 32.500 -1.145 0.000 0.873 116 K HN 0.696 nan 8.250 nan 0.000 0.483 117 G N 2.480 111.181 108.800 -0.165 0.000 2.184 117 G HA2 -0.313 3.716 3.960 0.114 0.000 0.264 117 G HA3 -0.313 3.716 3.960 0.114 0.000 0.264 117 G C 0.209 175.082 174.900 -0.045 0.000 0.975 117 G CA 0.773 45.827 45.100 -0.078 0.000 0.642 117 G HN 0.882 nan 8.290 nan 0.000 0.536 118 T N -2.508 112.025 114.554 -0.035 0.000 2.910 118 T HA 0.549 4.968 4.350 0.114 0.000 0.279 118 T C -0.050 174.689 174.700 0.066 0.000 0.989 118 T CA 0.234 62.344 62.100 0.017 0.000 0.968 118 T CB 1.921 70.816 68.868 0.045 0.000 1.135 118 T HN 0.068 nan 8.240 nan 0.000 0.562 119 D N 0.981 121.422 120.400 0.068 0.000 2.551 119 D HA 0.153 4.861 4.640 0.114 0.000 0.223 119 D C 1.569 177.949 176.300 0.134 0.000 1.144 119 D CA -0.410 53.632 54.000 0.071 0.000 1.025 119 D CB -0.432 40.381 40.800 0.022 0.000 1.085 119 D HN 0.510 nan 8.370 nan 0.000 0.506 120 V N 1.152 121.196 119.914 0.216 0.000 2.913 120 V HA -0.191 3.998 4.120 0.114 0.000 0.260 120 V C 1.991 178.293 176.094 0.348 0.000 1.098 120 V CA 1.283 63.820 62.300 0.395 0.000 1.121 120 V CB -0.862 31.173 31.823 0.353 0.000 0.714 120 V HN 0.452 nan 8.190 nan 0.000 0.487 121 Q N 0.715 120.629 119.800 0.190 0.000 2.291 121 Q HA -0.081 4.327 4.340 0.114 0.000 0.205 121 Q C 2.223 178.276 176.000 0.087 0.000 0.970 121 Q CA 1.431 57.319 55.803 0.142 0.000 0.876 121 Q CB -0.333 28.460 28.738 0.090 0.000 0.935 121 Q HN 0.763 nan 8.270 nan 0.000 0.455 122 A N -0.104 122.714 122.820 -0.003 0.000 1.978 122 A HA -0.189 4.200 4.320 0.114 0.000 0.220 122 A C 1.311 178.764 177.584 -0.218 0.000 1.170 122 A CA 1.159 53.094 52.037 -0.169 0.000 0.636 122 A CB -1.050 17.755 19.000 -0.326 0.000 0.810 122 A HN 0.668 nan 8.150 nan 0.000 0.448 123 W N 0.059 121.411 121.300 0.087 0.000 2.611 123 W HA 0.039 4.773 4.660 0.122 0.000 0.251 123 W C 1.669 178.231 176.519 0.072 0.000 1.265 123 W CA 0.934 58.338 57.345 0.097 0.000 1.295 123 W CB -0.165 29.372 29.460 0.129 0.000 1.129 123 W HN 0.543 nan 8.180 nan 0.000 0.630 124 I N -3.188 117.504 120.570 0.203 0.000 4.240 124 I HA 0.335 4.574 4.170 0.114 0.000 0.331 124 I C 0.801 176.960 176.117 0.071 0.000 1.381 124 I CA -0.503 60.878 61.300 0.136 0.000 1.136 124 I CB -0.210 37.871 38.000 0.136 0.000 1.137 124 I HN -0.354 nan 8.210 nan 0.000 0.411 125 R N 2.134 122.659 120.500 0.040 0.000 2.543 125 R HA 0.375 4.783 4.340 0.114 0.000 0.277 125 R C 1.147 177.452 176.300 0.009 0.000 1.074 125 R CA 0.975 57.084 56.100 0.015 0.000 1.076 125 R CB 0.739 31.033 30.300 -0.010 0.000 0.993 125 R HN 0.521 nan 8.270 nan 0.000 0.459 126 G N 1.223 110.029 108.800 0.009 0.000 2.217 126 G HA2 -0.286 3.742 3.960 0.114 0.000 0.246 126 G HA3 -0.286 3.742 3.960 0.114 0.000 0.246 126 G C 0.157 175.065 174.900 0.014 0.000 0.990 126 G CA -0.078 45.026 45.100 0.007 0.000 0.627 126 G HN 0.623 nan 8.290 nan 0.000 0.522 127 c N 1.011 119.625 118.600 0.022 0.000 2.466 127 c HA 0.667 5.305 4.570 0.114 0.000 0.379 127 c C 1.141 175.242 174.090 0.018 0.000 1.251 127 c CA -0.593 55.750 56.329 0.023 0.000 2.263 127 c CB 0.861 43.390 42.510 0.032 0.000 2.511 127 c HN 0.462 nan 8.230 nan 0.000 0.573 128 R N 2.330 122.838 120.500 0.014 0.000 2.296 128 R HA 0.551 4.960 4.340 0.114 0.000 0.327 128 R C -0.645 175.661 176.300 0.010 0.000 1.137 128 R CA 0.065 56.172 56.100 0.011 0.000 1.020 128 R CB 0.106 30.410 30.300 0.007 0.000 1.110 128 R HN 0.618 nan 8.270 nan 0.000 0.499 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.408 4.340 0.114 0.000 0.249 129 L CA 0.000 54.847 54.840 0.011 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