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 1v7t_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 0.000 176.628 176.600 0.047 0.000 0.988 1 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 1 K CB 0.000 32.462 32.500 -0.062 0.000 1.064 2 V N 3.672 123.609 119.914 0.038 0.000 2.509 2 V HA 0.462 4.582 4.120 0.000 0.000 0.284 2 V C -0.174 175.960 176.094 0.066 0.000 1.047 2 V CA -0.433 61.939 62.300 0.119 0.000 0.952 2 V CB 0.399 32.291 31.823 0.115 0.000 0.988 2 V HN 0.559 nan 8.190 nan 0.000 0.469 3 F N 2.065 122.027 119.950 0.020 0.000 2.384 3 F HA 0.566 5.093 4.527 0.000 0.000 0.338 3 F C 1.238 176.946 175.800 -0.154 0.000 1.103 3 F CA 0.013 57.962 58.000 -0.086 0.000 1.157 3 F CB 1.100 39.998 39.000 -0.169 0.000 1.167 3 F HN 0.614 nan 8.300 nan 0.000 0.529 4 G N 2.423 111.226 108.800 0.004 0.000 2.491 4 G HA2 0.073 4.033 3.960 0.000 0.000 0.242 4 G HA3 0.073 4.033 3.960 0.000 0.000 0.242 4 G C 0.856 175.614 174.900 -0.237 0.000 1.266 4 G CA -0.464 44.599 45.100 -0.063 0.000 0.844 4 G HN 0.858 nan 8.290 nan 0.000 0.571 5 R N 0.648 120.956 120.500 -0.321 0.000 2.083 5 R HA -0.141 4.199 4.340 0.000 0.000 0.237 5 R C 2.266 178.435 176.300 -0.218 0.000 1.137 5 R CA 2.182 57.999 56.100 -0.472 0.000 0.951 5 R CB -0.528 29.734 30.300 -0.063 0.000 0.851 5 R HN 0.553 nan 8.270 nan 0.000 0.434 6 c N 0.584 119.139 118.600 -0.074 0.000 2.467 6 c HA 0.044 4.614 4.570 0.000 0.000 0.279 6 c C 2.208 176.291 174.090 -0.012 0.000 1.347 6 c CA 0.420 56.736 56.329 -0.022 0.000 1.748 6 c CB -0.596 41.919 42.510 0.007 0.000 1.977 6 c HN 0.565 nan 8.230 nan 0.000 0.501 7 E N 1.125 121.331 120.200 0.010 0.000 2.077 7 E HA -0.204 4.146 4.350 0.000 0.000 0.193 7 E C 1.912 178.589 176.600 0.127 0.000 0.989 7 E CA 0.888 57.346 56.400 0.096 0.000 0.800 7 E CB -0.395 29.377 29.700 0.120 0.000 0.746 7 E HN 0.472 nan 8.360 nan 0.000 0.452 8 L N 0.623 121.858 121.223 0.020 0.000 2.056 8 L HA -0.051 4.289 4.340 0.000 0.000 0.207 8 L C 2.106 178.852 176.870 -0.206 0.000 1.078 8 L CA 1.978 56.640 54.840 -0.295 0.000 0.749 8 L CB -0.874 40.868 42.059 -0.527 0.000 0.901 8 L HN 0.119 nan 8.230 nan 0.000 0.433 9 A N -0.291 122.455 122.820 -0.124 0.000 1.892 9 A HA -0.200 4.120 4.320 0.000 0.000 0.218 9 A C 2.470 180.039 177.584 -0.025 0.000 1.188 9 A CA 2.208 54.218 52.037 -0.046 0.000 0.631 9 A CB -1.308 17.696 19.000 0.007 0.000 0.822 9 A HN 0.592 nan 8.150 nan 0.000 0.447 10 A N -0.313 122.502 122.820 -0.008 0.000 1.902 10 A HA 0.141 4.461 4.320 0.000 0.000 0.217 10 A C 2.527 180.119 177.584 0.014 0.000 1.181 10 A CA 2.248 54.291 52.037 0.011 0.000 0.623 10 A CB -1.061 17.954 19.000 0.025 0.000 0.818 10 A HN 1.125 nan 8.150 nan 0.000 0.443 11 A N -0.596 122.231 122.820 0.011 0.000 1.902 11 A HA -0.134 4.186 4.320 0.000 0.000 0.217 11 A C 2.272 179.875 177.584 0.031 0.000 1.181 11 A CA 1.876 53.939 52.037 0.043 0.000 0.623 11 A CB -0.540 18.441 19.000 -0.031 0.000 0.818 11 A HN 0.534 nan 8.150 nan 0.000 0.443 12 M N -1.048 118.494 119.600 -0.097 0.000 2.175 12 M HA -0.135 4.345 4.480 0.000 0.000 0.264 12 M C 2.268 178.519 176.300 -0.082 0.000 1.063 12 M CA 1.935 57.149 55.300 -0.143 0.000 1.119 12 M CB -0.254 32.235 32.600 -0.185 0.000 1.377 12 M HN 0.460 nan 8.290 nan 0.000 0.415 13 K N 0.454 120.832 120.400 -0.036 0.000 2.057 13 K HA -0.110 4.210 4.320 0.000 0.000 0.206 13 K C 1.863 178.449 176.600 -0.024 0.000 1.050 13 K CA 1.197 57.473 56.287 -0.019 0.000 0.935 13 K CB 0.077 32.580 32.500 0.006 0.000 0.715 13 K HN 0.230 nan 8.250 nan 0.000 0.439 14 R N -0.590 119.901 120.500 -0.015 0.000 2.316 14 R HA -0.057 4.283 4.340 0.000 0.000 0.202 14 R C 0.623 176.814 176.300 -0.183 0.000 1.029 14 R CA 0.748 56.805 56.100 -0.072 0.000 1.018 14 R CB -0.049 30.216 30.300 -0.058 0.000 0.888 14 R HN 0.359 nan 8.270 nan 0.000 0.471 15 H N -1.321 117.677 119.070 -0.119 0.000 2.542 15 H HA 0.200 4.756 4.556 -0.000 0.000 0.283 15 H C 0.963 176.179 175.328 -0.187 0.000 1.059 15 H CA 0.558 56.515 56.048 -0.152 0.000 1.162 15 H CB 1.152 30.800 29.762 -0.190 0.000 1.539 15 H HN 0.362 nan 8.280 nan 0.000 0.543 16 G N 0.497 109.252 108.800 -0.075 0.000 2.141 16 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 16 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 16 G C 0.925 175.763 174.900 -0.104 0.000 0.982 16 G CA 0.355 45.414 45.100 -0.067 0.000 0.662 16 G HN 0.421 nan 8.290 nan 0.000 0.527 17 L N 0.235 121.323 121.223 -0.225 0.000 2.492 17 L HA 0.185 4.526 4.340 0.000 0.000 0.223 17 L C 1.088 177.930 176.870 -0.047 0.000 1.132 17 L CA 0.260 54.860 54.840 -0.400 0.000 0.850 17 L CB 0.078 41.582 42.059 -0.925 0.000 0.966 17 L HN 0.175 nan 8.230 nan 0.000 0.454 18 D N 1.226 121.656 120.400 0.051 0.000 2.359 18 D HA 0.006 4.647 4.640 0.000 0.000 0.250 18 D C 0.246 176.658 176.300 0.186 0.000 1.264 18 D CA 0.349 54.442 54.000 0.154 0.000 0.911 18 D CB 0.103 40.964 40.800 0.100 0.000 1.056 18 D HN 0.052 nan 8.370 nan 0.000 0.499 19 N N 2.257 121.121 118.700 0.275 0.000 3.002 19 N HA -0.262 4.479 4.740 0.000 0.000 0.229 19 N C -0.536 175.123 175.510 0.248 0.000 0.927 19 N CA 0.138 53.324 53.050 0.226 0.000 0.980 19 N CB -2.103 36.457 38.487 0.122 0.000 1.077 19 N HN 0.529 nan 8.380 nan 0.000 0.572 20 Y N 3.013 123.453 120.300 0.232 0.000 2.729 20 Y HA 0.023 4.573 4.550 0.000 0.000 0.331 20 Y C 1.266 177.348 175.900 0.303 0.000 1.208 20 Y CA 0.839 59.058 58.100 0.198 0.000 1.521 20 Y CB 0.247 38.761 38.460 0.090 0.000 1.233 20 Y HN 0.116 nan 8.280 nan 0.000 0.539 21 R N 4.093 124.366 120.500 -0.377 0.000 3.387 21 R HA -0.247 4.093 4.340 0.000 0.000 0.254 21 R C 1.007 177.234 176.300 -0.121 0.000 1.006 21 R CA 0.885 56.841 56.100 -0.240 0.000 0.677 21 R CB -2.031 28.122 30.300 -0.244 0.000 1.063 21 R HN 1.322 nan 8.270 nan 0.000 0.453 22 G N -1.605 107.132 108.800 -0.105 0.000 2.143 22 G HA2 -0.344 3.616 3.960 0.000 0.000 0.249 22 G HA3 -0.344 3.616 3.960 0.000 0.000 0.249 22 G C -0.382 174.339 174.900 -0.299 0.000 0.981 22 G CA 0.287 45.260 45.100 -0.212 0.000 0.665 22 G HN 0.392 nan 8.290 nan 0.000 0.528 23 Y N 2.218 122.594 120.300 0.127 0.000 2.478 23 Y HA 0.552 5.102 4.550 -0.000 0.000 0.329 23 Y C 1.111 177.159 175.900 0.246 0.000 0.967 23 Y CA -0.571 57.583 58.100 0.091 0.000 1.255 23 Y CB 1.000 39.396 38.460 -0.108 0.000 1.103 23 Y HN 0.407 nan 8.280 nan 0.000 0.497 24 S N 1.889 117.750 115.700 0.269 0.000 2.569 24 S HA -0.058 4.412 4.470 0.000 0.000 0.274 24 S C 1.294 176.105 174.600 0.352 0.000 1.353 24 S CA -0.641 57.718 58.200 0.265 0.000 1.023 24 S CB 0.698 64.006 63.200 0.181 0.000 0.876 24 S HN 0.754 nan 8.310 nan 0.000 0.540 25 L N 2.902 124.323 121.223 0.329 0.000 2.043 25 L HA 0.033 4.373 4.340 0.000 0.000 0.212 25 L C 2.453 179.517 176.870 0.323 0.000 1.075 25 L CA 2.533 57.589 54.840 0.361 0.000 0.752 25 L CB -1.524 40.660 42.059 0.208 0.000 0.891 25 L HN 1.007 nan 8.230 nan 0.000 0.432 26 G N -0.923 108.033 108.800 0.260 0.000 2.450 26 G HA2 -0.314 3.646 3.960 0.000 0.000 0.220 26 G HA3 -0.314 3.646 3.960 0.000 0.000 0.220 26 G C 1.470 176.503 174.900 0.221 0.000 1.130 26 G CA 0.839 46.107 45.100 0.279 0.000 0.760 26 G HN 0.512 nan 8.290 nan 0.000 0.557 27 N N 0.304 119.090 118.700 0.144 0.000 2.104 27 N HA -0.138 4.602 4.740 0.000 0.000 0.190 27 N C 1.990 177.366 175.510 -0.223 0.000 1.024 27 N CA 1.444 54.499 53.050 0.009 0.000 0.853 27 N CB -0.301 38.066 38.487 -0.201 0.000 1.008 27 N HN 0.616 nan 8.380 nan 0.000 0.424 28 W N 1.060 122.324 121.300 -0.061 0.000 2.418 28 W HA 0.005 4.665 4.660 -0.000 0.000 0.292 28 W C 2.378 178.791 176.519 -0.176 0.000 1.213 28 W CA -0.058 57.158 57.345 -0.216 0.000 1.283 28 W CB -0.733 28.601 29.460 -0.209 0.000 1.119 28 W HN -0.200 nan 8.180 nan 0.000 0.542 29 V N -0.289 119.696 119.914 0.118 0.000 2.358 29 V HA -0.327 3.793 4.120 0.000 0.000 0.246 29 V C 2.192 178.195 176.094 -0.151 0.000 1.047 29 V CA 1.737 64.073 62.300 0.060 0.000 1.035 29 V CB -1.228 30.675 31.823 0.132 0.000 0.658 29 V HN 0.426 nan 8.190 nan 0.000 0.452 30 c N 0.467 118.864 118.600 -0.339 0.000 2.429 30 c HA -0.126 4.444 4.570 0.000 0.000 0.277 30 c C 3.098 177.001 174.090 -0.311 0.000 1.262 30 c CA 0.926 56.848 56.329 -0.678 0.000 1.733 30 c CB -1.220 41.052 42.510 -0.396 0.000 2.010 30 c HN 0.585 nan 8.230 nan 0.000 0.483 31 A N 0.422 123.158 122.820 -0.140 0.000 1.883 31 A HA 0.059 4.379 4.320 0.000 0.000 0.217 31 A C 2.500 179.974 177.584 -0.183 0.000 1.186 31 A CA 2.409 54.374 52.037 -0.121 0.000 0.624 31 A CB -1.264 17.540 19.000 -0.327 0.000 0.822 31 A HN 0.867 nan 8.150 nan 0.000 0.444 32 A N -0.124 122.584 122.820 -0.186 0.000 1.902 32 A HA -0.173 4.147 4.320 0.000 0.000 0.217 32 A C 2.066 179.437 177.584 -0.354 0.000 1.181 32 A CA 2.442 54.399 52.037 -0.134 0.000 0.623 32 A CB -0.457 18.572 19.000 0.048 0.000 0.818 32 A HN 0.510 nan 8.150 nan 0.000 0.443 33 K N -0.570 119.422 120.400 -0.680 0.000 2.032 33 K HA -0.119 4.201 4.320 0.000 0.000 0.209 33 K C 1.340 177.333 176.600 -1.013 0.000 1.048 33 K CA 2.112 57.569 56.287 -1.384 0.000 0.927 33 K CB -0.588 30.882 32.500 -1.718 0.000 0.712 33 K HN 0.455 nan 8.250 nan 0.000 0.441 34 F N 0.433 120.142 119.950 -0.401 0.000 2.569 34 F HA 0.125 4.652 4.527 0.000 0.000 0.295 34 F C 2.148 177.861 175.800 -0.145 0.000 1.115 34 F CA 0.106 57.962 58.000 -0.240 0.000 1.450 34 F CB 0.193 39.081 39.000 -0.188 0.000 1.107 34 F HN 0.023 nan 8.300 nan 0.000 0.563 35 E N 0.052 120.252 120.200 -0.001 0.000 2.046 35 E HA -0.112 4.238 4.350 0.000 0.000 0.190 35 E C 1.925 178.523 176.600 -0.004 0.000 0.982 35 E CA 1.715 58.139 56.400 0.040 0.000 0.800 35 E CB -0.235 29.506 29.700 0.068 0.000 0.756 35 E HN 0.374 nan 8.360 nan 0.000 0.449 36 S N -0.544 115.108 115.700 -0.079 0.000 2.817 36 S HA 0.049 4.519 4.470 0.000 0.000 0.262 36 S C 0.114 174.646 174.600 -0.113 0.000 1.051 36 S CA -0.284 57.884 58.200 -0.053 0.000 1.185 36 S CB -0.034 63.168 63.200 0.004 0.000 1.152 36 S HN 0.129 nan 8.310 nan 0.000 0.653 37 N N 2.001 120.530 118.700 -0.285 0.000 2.716 37 N HA -0.230 4.510 4.740 0.000 0.000 0.250 37 N C -0.509 174.856 175.510 -0.242 0.000 1.033 37 N CA 1.155 53.950 53.050 -0.426 0.000 0.727 37 N CB -2.326 36.030 38.487 -0.219 0.000 0.950 37 N HN 0.585 nan 8.380 nan 0.000 0.541 38 F N -3.165 116.744 119.950 -0.067 0.000 2.988 38 F HA -0.233 4.294 4.527 0.000 0.000 0.287 38 F C 0.727 176.566 175.800 0.064 0.000 0.781 38 F CA 0.434 58.427 58.000 -0.011 0.000 1.221 38 F CB -2.244 36.769 39.000 0.021 0.000 1.392 38 F HN 0.332 nan 8.300 nan 0.000 0.425 39 N N 1.003 119.808 118.700 0.175 0.000 2.439 39 N HA 0.275 5.015 4.740 0.000 0.000 0.249 39 N C 1.196 176.788 175.510 0.137 0.000 1.003 39 N CA 0.623 53.759 53.050 0.144 0.000 0.942 39 N CB 1.088 39.624 38.487 0.082 0.000 1.115 39 N HN 0.231 nan 8.380 nan 0.000 0.505 40 T N 0.564 115.221 114.554 0.171 0.000 2.929 40 T HA -0.102 4.248 4.350 0.000 0.000 0.271 40 T C 0.907 175.678 174.700 0.118 0.000 1.085 40 T CA 1.131 63.322 62.100 0.152 0.000 1.125 40 T CB 0.002 68.982 68.868 0.186 0.000 0.874 40 T HN 0.460 nan 8.240 nan 0.000 0.494 41 Q N 0.614 120.475 119.800 0.102 0.000 2.280 41 Q HA 0.463 4.803 4.340 0.000 0.000 0.201 41 Q C 0.759 176.810 176.000 0.085 0.000 0.890 41 Q CA -0.021 55.837 55.803 0.092 0.000 0.947 41 Q CB 0.477 29.258 28.738 0.072 0.000 1.081 41 Q HN 0.723 nan 8.270 nan 0.000 0.502 42 A N 1.220 124.087 122.820 0.078 0.000 2.511 42 A HA 0.258 4.578 4.320 0.000 0.000 0.242 42 A C 0.093 177.701 177.584 0.041 0.000 1.069 42 A CA 0.659 52.727 52.037 0.052 0.000 0.763 42 A CB 0.400 19.427 19.000 0.044 0.000 1.001 42 A HN 0.032 nan 8.150 nan 0.000 0.498 43 T N 2.011 116.562 114.554 -0.005 0.000 2.952 43 T HA 0.473 4.823 4.350 0.000 0.000 0.305 43 T C -1.245 173.394 174.700 -0.102 0.000 1.064 43 T CA -0.655 61.388 62.100 -0.094 0.000 1.008 43 T CB 0.651 69.474 68.868 -0.075 0.000 1.078 43 T HN 0.675 nan 8.240 nan 0.000 0.459 44 N N 3.303 121.910 118.700 -0.156 0.000 2.576 44 N HA 0.353 5.093 4.740 0.000 0.000 0.269 44 N C -0.891 174.540 175.510 -0.131 0.000 1.058 44 N CA -0.549 52.441 53.050 -0.100 0.000 0.860 44 N CB 1.013 39.470 38.487 -0.051 0.000 1.249 44 N HN 0.542 nan 8.380 nan 0.000 0.525 45 R N 2.373 122.811 120.500 -0.102 0.000 2.234 45 R HA 0.350 4.690 4.340 0.000 0.000 0.324 45 R C -0.441 175.831 176.300 -0.047 0.000 1.054 45 R CA -0.382 55.666 56.100 -0.088 0.000 0.912 45 R CB 0.649 30.913 30.300 -0.061 0.000 1.030 45 R HN 0.516 nan 8.270 nan 0.000 0.455 46 N N 0.014 118.692 118.700 -0.038 0.000 2.430 46 N HA 0.171 4.911 4.740 0.000 0.000 0.298 46 N C 0.329 175.833 175.510 -0.011 0.000 1.130 46 N CA -0.644 52.395 53.050 -0.017 0.000 0.894 46 N CB 1.609 40.092 38.487 -0.007 0.000 1.209 46 N HN 0.326 nan 8.380 nan 0.000 0.503 47 T N -0.684 113.867 114.554 -0.005 0.000 3.007 47 T HA -0.138 4.212 4.350 0.000 0.000 0.270 47 T C 1.040 175.737 174.700 -0.005 0.000 1.107 47 T CA 0.949 63.047 62.100 -0.004 0.000 1.118 47 T CB -0.297 68.570 68.868 -0.002 0.000 0.889 47 T HN 0.670 nan 8.240 nan 0.000 0.506 48 D N 0.785 121.183 120.400 -0.003 0.000 2.363 48 D HA 0.106 4.747 4.640 0.000 0.000 0.226 48 D C 1.586 177.875 176.300 -0.018 0.000 1.020 48 D CA 0.786 54.782 54.000 -0.007 0.000 0.892 48 D CB -0.521 40.280 40.800 0.002 0.000 0.900 48 D HN 0.459 nan 8.370 nan 0.000 0.531 49 G N 0.201 108.992 108.800 -0.016 0.000 2.176 49 G HA2 -0.270 3.690 3.960 0.000 0.000 0.232 49 G HA3 -0.270 3.690 3.960 0.000 0.000 0.232 49 G C 0.373 175.264 174.900 -0.015 0.000 0.986 49 G CA 0.447 45.536 45.100 -0.019 0.000 0.643 49 G HN 0.825 nan 8.290 nan 0.000 0.522 50 S N -0.629 115.064 115.700 -0.012 0.000 2.713 50 S HA 0.848 5.318 4.470 0.000 0.000 0.283 50 S C -0.186 174.407 174.600 -0.011 0.000 1.161 50 S CA 0.522 58.724 58.200 0.004 0.000 0.999 50 S CB 2.482 65.689 63.200 0.012 0.000 1.039 50 S HN 0.712 nan 8.310 nan 0.000 0.548 51 T N 1.419 115.962 114.554 -0.018 0.000 2.933 51 T HA 0.427 4.777 4.350 0.000 0.000 0.305 51 T C -1.773 172.770 174.700 -0.262 0.000 1.092 51 T CA -0.743 61.227 62.100 -0.217 0.000 1.008 51 T CB 1.409 70.025 68.868 -0.420 0.000 1.102 51 T HN 0.659 nan 8.240 nan 0.000 0.469 52 D N 1.947 122.184 120.400 -0.273 0.000 2.198 52 D HA 0.351 4.991 4.640 0.000 0.000 0.245 52 D C -0.936 175.212 176.300 -0.253 0.000 1.079 52 D CA -0.006 53.924 54.000 -0.116 0.000 0.854 52 D CB 1.308 42.105 40.800 -0.005 0.000 1.148 52 D HN 0.417 nan 8.370 nan 0.000 0.456 53 Y N 0.333 120.692 120.300 0.099 0.000 2.376 53 Y HA 0.469 5.019 4.550 0.000 0.000 0.340 53 Y C 1.089 177.039 175.900 0.084 0.000 0.965 53 Y CA -0.247 57.903 58.100 0.083 0.000 1.078 53 Y CB 2.139 40.646 38.460 0.078 0.000 1.193 53 Y HN 0.672 nan 8.280 nan 0.000 0.452 54 G N 1.956 110.891 108.800 0.226 0.000 2.681 54 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 54 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 54 G C 0.593 175.561 174.900 0.113 0.000 1.353 54 G CA -0.028 45.167 45.100 0.158 0.000 0.872 54 G HN 0.837 nan 8.290 nan 0.000 0.557 55 I N -0.177 120.441 120.570 0.079 0.000 2.454 55 I HA 0.045 4.215 4.170 0.000 0.000 0.254 55 I C 2.061 178.193 176.117 0.026 0.000 1.156 55 I CA 1.577 62.905 61.300 0.047 0.000 1.433 55 I CB -0.126 37.874 38.000 -0.001 0.000 1.082 55 I HN 0.382 nan 8.210 nan 0.000 0.432 56 L N 0.170 121.428 121.223 0.059 0.000 2.808 56 L HA 0.198 4.538 4.340 0.000 0.000 0.246 56 L C 0.160 177.206 176.870 0.295 0.000 1.153 56 L CA -0.127 54.764 54.840 0.085 0.000 0.956 56 L CB 0.182 42.259 42.059 0.029 0.000 1.270 56 L HN 0.175 nan 8.230 nan 0.000 0.528 57 Q N 0.929 120.862 119.800 0.220 0.000 2.452 57 Q HA -0.184 4.156 4.340 0.000 0.000 0.318 57 Q C -0.159 175.997 176.000 0.260 0.000 1.386 57 Q CA 0.941 56.873 55.803 0.214 0.000 0.872 57 Q CB -1.771 27.072 28.738 0.175 0.000 1.151 57 Q HN 0.496 nan 8.270 nan 0.000 0.417 58 I N 1.128 121.867 120.570 0.283 0.000 2.496 58 I HA 0.064 4.234 4.170 0.000 0.000 0.285 58 I C 1.235 177.535 176.117 0.303 0.000 1.080 58 I CA 0.069 61.514 61.300 0.241 0.000 1.404 58 I CB 0.566 38.694 38.000 0.213 0.000 1.403 58 I HN 0.134 nan 8.210 nan 0.000 0.539 59 N N 3.891 122.793 118.700 0.337 0.000 2.479 59 N HA 0.050 4.790 4.740 0.000 0.000 0.285 59 N C 0.874 176.612 175.510 0.380 0.000 1.075 59 N CA -0.180 53.068 53.050 0.330 0.000 0.967 59 N CB 1.448 40.105 38.487 0.284 0.000 1.137 59 N HN 0.694 nan 8.380 nan 0.000 0.472 60 S N 3.339 119.210 115.700 0.284 0.000 2.522 60 S HA -0.060 4.410 4.470 0.000 0.000 0.227 60 S C 1.714 176.326 174.600 0.021 0.000 0.986 60 S CA 0.211 58.537 58.200 0.209 0.000 0.929 60 S CB -0.015 63.358 63.200 0.288 0.000 0.769 60 S HN 0.693 nan 8.310 nan 0.000 0.529 61 R N -0.271 120.200 120.500 -0.048 0.000 2.120 61 R HA -0.047 4.293 4.340 0.000 0.000 0.234 61 R C 1.187 177.033 176.300 -0.757 0.000 1.123 61 R CA 1.846 57.728 56.100 -0.364 0.000 0.975 61 R CB -0.119 29.971 30.300 -0.351 0.000 0.866 61 R HN 0.629 nan 8.270 nan 0.000 0.446 62 W N -2.632 118.460 121.300 -0.347 0.000 2.866 62 W HA 0.207 4.867 4.660 0.000 0.000 0.258 62 W C 1.155 177.257 176.519 -0.696 0.000 1.183 62 W CA -0.611 56.292 57.345 -0.737 0.000 1.451 62 W CB -0.083 28.577 29.460 -1.334 0.000 0.959 62 W HN 0.021 nan 8.180 nan 0.000 0.622 63 W N -0.404 121.004 121.300 0.179 0.000 2.915 63 W HA 0.271 4.931 4.660 0.000 0.000 0.276 63 W C 0.618 177.176 176.519 0.065 0.000 1.215 63 W CA -0.075 57.342 57.345 0.119 0.000 1.514 63 W CB 0.023 29.543 29.460 0.100 0.000 1.017 63 W HN -0.318 nan 8.180 nan 0.000 0.598 64 c N -1.201 117.528 118.600 0.216 0.000 3.090 64 c HA 0.535 5.105 4.570 0.000 0.000 0.305 64 c C -0.597 173.508 174.090 0.026 0.000 1.292 64 c CA -1.273 55.117 56.329 0.102 0.000 1.482 64 c CB 1.006 43.555 42.510 0.065 0.000 1.897 64 c HN 0.257 nan 8.230 nan 0.000 0.469 65 N N 0.935 119.625 118.700 -0.017 0.000 2.425 65 N HA 0.358 5.098 4.740 0.000 0.000 0.268 65 N C -0.334 175.140 175.510 -0.060 0.000 0.991 65 N CA -0.113 52.917 53.050 -0.034 0.000 0.931 65 N CB 1.012 39.480 38.487 -0.032 0.000 1.130 65 N HN 0.894 nan 8.380 nan 0.000 0.493 66 D N 2.763 123.143 120.400 -0.032 0.000 2.469 66 D HA 0.177 4.817 4.640 0.000 0.000 0.215 66 D C 1.102 177.402 176.300 -0.001 0.000 1.154 66 D CA 0.080 54.065 54.000 -0.026 0.000 0.832 66 D CB 0.083 40.910 40.800 0.046 0.000 1.008 66 D HN 0.786 nan 8.370 nan 0.000 0.506 67 G N 1.878 110.671 108.800 -0.012 0.000 2.179 67 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 67 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 67 G C 0.974 175.869 174.900 -0.010 0.000 0.977 67 G CA 0.443 45.535 45.100 -0.013 0.000 0.641 67 G HN 0.642 nan 8.290 nan 0.000 0.533 68 R N -1.124 119.374 120.500 -0.003 0.000 2.526 68 R HA 0.256 4.596 4.340 0.000 0.000 0.346 68 R C -0.108 176.182 176.300 -0.017 0.000 0.926 68 R CA 0.401 56.498 56.100 -0.006 0.000 1.147 68 R CB -0.004 30.303 30.300 0.011 0.000 1.629 68 R HN 0.214 nan 8.270 nan 0.000 0.516 69 T N 4.115 118.654 114.554 -0.026 0.000 2.817 69 T HA 0.326 4.676 4.350 0.000 0.000 0.293 69 T C -2.543 172.098 174.700 -0.098 0.000 0.964 69 T CA -1.302 60.767 62.100 -0.051 0.000 1.085 69 T CB 1.633 70.472 68.868 -0.048 0.000 0.921 69 T HN -0.011 nan 8.240 nan 0.000 0.502 70 P HA 0.188 nan 4.420 nan 0.000 0.264 70 P C 1.126 178.305 177.300 -0.201 0.000 1.183 70 P CA 0.916 63.940 63.100 -0.126 0.000 0.763 70 P CB 0.263 31.898 31.700 -0.109 0.000 0.807 71 G N 2.149 110.838 108.800 -0.184 0.000 2.299 71 G HA2 -0.316 3.644 3.960 0.000 0.000 0.237 71 G HA3 -0.316 3.644 3.960 0.000 0.000 0.237 71 G C 0.613 175.387 174.900 -0.211 0.000 1.027 71 G CA 0.234 45.194 45.100 -0.233 0.000 0.619 71 G HN 0.585 nan 8.290 nan 0.000 0.513 72 S N 0.100 115.689 115.700 -0.185 0.000 3.581 72 S HA -0.227 4.243 4.470 0.000 0.000 0.354 72 S C 0.802 175.308 174.600 -0.156 0.000 1.059 72 S CA 1.702 59.819 58.200 -0.138 0.000 1.060 72 S CB -0.852 62.292 63.200 -0.094 0.000 0.908 72 S HN 1.097 nan 8.310 nan 0.000 0.475 73 R N 1.167 121.520 120.500 -0.245 0.000 2.490 73 R HA 0.501 4.841 4.340 0.000 0.000 0.278 73 R C 0.373 176.582 176.300 -0.151 0.000 1.069 73 R CA -0.517 55.442 56.100 -0.236 0.000 1.080 73 R CB 0.276 30.323 30.300 -0.421 0.000 1.030 73 R HN 0.210 nan 8.270 nan 0.000 0.491 74 N N 2.702 121.357 118.700 -0.075 0.000 2.700 74 N HA 0.104 4.844 4.740 0.000 0.000 0.242 74 N C 0.093 175.637 175.510 0.055 0.000 1.541 74 N CA -0.060 52.991 53.050 0.000 0.000 0.764 74 N CB 0.387 38.873 38.487 -0.001 0.000 1.319 74 N HN 0.610 nan 8.380 nan 0.000 0.518 75 L N -0.606 120.665 121.223 0.080 0.000 2.291 75 L HA -0.003 4.337 4.340 0.000 0.000 0.214 75 L C 1.385 178.412 176.870 0.263 0.000 1.120 75 L CA 0.815 55.748 54.840 0.156 0.000 0.799 75 L CB -0.074 42.042 42.059 0.096 0.000 0.925 75 L HN 0.452 nan 8.230 nan 0.000 0.446 76 c N -0.419 118.362 118.600 0.301 0.000 2.618 76 c HA 0.114 4.684 4.570 0.000 0.000 0.264 76 c C 1.343 175.504 174.090 0.119 0.000 1.334 76 c CA -0.427 56.030 56.329 0.213 0.000 1.731 76 c CB -1.542 41.092 42.510 0.205 0.000 1.852 76 c HN 0.718 nan 8.230 nan 0.000 0.566 77 N N 1.051 119.810 118.700 0.098 0.000 2.714 77 N HA -0.194 4.546 4.740 0.000 0.000 0.253 77 N C -0.571 174.962 175.510 0.038 0.000 1.024 77 N CA 1.051 54.134 53.050 0.055 0.000 0.726 77 N CB -1.340 37.175 38.487 0.048 0.000 0.908 77 N HN 0.765 nan 8.380 nan 0.000 0.542 78 I N -3.655 116.936 120.570 0.036 0.000 2.894 78 I HA 0.736 4.906 4.170 0.000 0.000 0.302 78 I C -2.586 173.524 176.117 -0.012 0.000 1.188 78 I CA -2.368 58.938 61.300 0.011 0.000 1.014 78 I CB 2.628 40.636 38.000 0.013 0.000 1.242 78 I HN -0.201 nan 8.210 nan 0.000 0.430 79 P HA 0.146 nan 4.420 nan 0.000 0.275 79 P C 0.469 177.693 177.300 -0.127 0.000 1.227 79 P CA -0.174 62.883 63.100 -0.072 0.000 0.781 79 P CB 1.279 32.942 31.700 -0.063 0.000 0.906 80 c N 1.619 120.081 118.600 -0.230 0.000 2.410 80 c HA -0.135 4.435 4.570 0.000 0.000 0.281 80 c C 2.985 176.820 174.090 -0.425 0.000 1.318 80 c CA 1.657 57.707 56.329 -0.466 0.000 1.776 80 c CB -1.933 39.965 42.510 -1.019 0.000 1.942 80 c HN 0.727 nan 8.230 nan 0.000 0.508 81 S N 2.265 117.805 115.700 -0.266 0.000 2.392 81 S HA -0.219 4.251 4.470 0.000 0.000 0.232 81 S C 1.915 176.465 174.600 -0.083 0.000 1.041 81 S CA 1.602 59.718 58.200 -0.140 0.000 1.026 81 S CB -0.585 62.567 63.200 -0.079 0.000 0.845 81 S HN 0.682 nan 8.310 nan 0.000 0.465 82 A N 1.368 124.142 122.820 -0.077 0.000 2.067 82 A HA 0.272 4.592 4.320 0.000 0.000 0.219 82 A C 2.146 179.714 177.584 -0.026 0.000 1.158 82 A CA 0.981 52.994 52.037 -0.039 0.000 0.661 82 A CB -0.668 18.313 19.000 -0.032 0.000 0.801 82 A HN 0.591 nan 8.150 nan 0.000 0.452 83 L N -1.003 120.200 121.223 -0.035 0.000 2.554 83 L HA 0.115 4.455 4.340 0.000 0.000 0.226 83 L C 1.045 177.950 176.870 0.058 0.000 1.137 83 L CA 0.244 55.095 54.840 0.018 0.000 0.863 83 L CB -0.085 42.007 42.059 0.054 0.000 0.985 83 L HN 0.314 nan 8.230 nan 0.000 0.451 84 L N -1.342 119.909 121.223 0.046 0.000 2.872 84 L HA 0.191 4.531 4.340 0.000 0.000 0.245 84 L C 0.896 177.804 176.870 0.062 0.000 1.211 84 L CA -0.138 54.750 54.840 0.081 0.000 1.013 84 L CB 0.409 42.523 42.059 0.092 0.000 1.326 84 L HN 0.022 nan 8.230 nan 0.000 0.525 85 S N -0.531 115.198 115.700 0.048 0.000 2.652 85 S HA 0.131 4.601 4.470 0.000 0.000 0.270 85 S C 1.360 176.011 174.600 0.085 0.000 1.243 85 S CA -0.076 58.154 58.200 0.050 0.000 0.999 85 S CB 1.367 64.585 63.200 0.029 0.000 0.973 85 S HN 0.389 nan 8.310 nan 0.000 0.544 86 S N 0.898 116.649 115.700 0.086 0.000 2.562 86 S HA 0.023 4.493 4.470 0.000 0.000 0.221 86 S C 0.227 174.939 174.600 0.187 0.000 0.975 86 S CA 0.064 58.353 58.200 0.149 0.000 0.918 86 S CB -0.244 62.971 63.200 0.026 0.000 0.772 86 S HN 0.697 nan 8.310 nan 0.000 0.531 87 D N 2.484 122.943 120.400 0.097 0.000 2.336 87 D HA 0.126 4.767 4.640 0.000 0.000 0.249 87 D C 0.991 177.288 176.300 -0.005 0.000 1.213 87 D CA -0.589 53.447 54.000 0.059 0.000 0.870 87 D CB 0.387 41.208 40.800 0.035 0.000 1.076 87 D HN 0.512 nan 8.370 nan 0.000 0.483 88 I N 0.785 121.300 120.570 -0.093 0.000 3.735 88 I HA 0.025 4.195 4.170 0.000 0.000 0.310 88 I C 1.179 177.100 176.117 -0.327 0.000 1.270 88 I CA -0.320 60.841 61.300 -0.232 0.000 1.207 88 I CB -0.235 37.538 38.000 -0.379 0.000 1.013 88 I HN 0.098 nan 8.210 nan 0.000 0.452 89 T N 2.164 116.565 114.554 -0.254 0.000 2.592 89 T HA -0.304 4.046 4.350 0.000 0.000 0.267 89 T C 2.073 176.695 174.700 -0.129 0.000 1.060 89 T CA 2.529 64.531 62.100 -0.164 0.000 1.167 89 T CB -0.340 68.525 68.868 -0.005 0.000 0.863 89 T HN 0.668 nan 8.240 nan 0.000 0.431 90 A N 0.774 123.543 122.820 -0.085 0.000 1.929 90 A HA -0.002 4.319 4.320 0.000 0.000 0.216 90 A C 2.632 180.172 177.584 -0.073 0.000 1.176 90 A CA 1.731 53.734 52.037 -0.057 0.000 0.628 90 A CB -0.747 18.235 19.000 -0.030 0.000 0.816 90 A HN 0.427 nan 8.150 nan 0.000 0.444 91 S N -0.340 115.305 115.700 -0.092 0.000 2.370 91 S HA -0.140 4.330 4.470 0.000 0.000 0.226 91 S C 1.915 176.423 174.600 -0.152 0.000 1.033 91 S CA 1.545 59.694 58.200 -0.084 0.000 1.011 91 S CB -0.401 62.746 63.200 -0.088 0.000 0.852 91 S HN 0.354 nan 8.310 nan 0.000 0.457 92 V N 2.777 122.542 119.914 -0.249 0.000 2.270 92 V HA -0.148 3.972 4.120 0.000 0.000 0.245 92 V C 2.123 178.042 176.094 -0.291 0.000 1.043 92 V CA 1.567 63.662 62.300 -0.342 0.000 1.014 92 V CB -0.804 30.778 31.823 -0.402 0.000 0.645 92 V HN 0.404 nan 8.190 nan 0.000 0.447 93 N N -0.429 118.158 118.700 -0.188 0.000 2.104 93 N HA -0.193 4.547 4.740 0.000 0.000 0.190 93 N C 1.854 177.299 175.510 -0.109 0.000 1.024 93 N CA 1.813 54.781 53.050 -0.135 0.000 0.853 93 N CB -0.905 37.543 38.487 -0.065 0.000 1.008 93 N HN 0.570 nan 8.380 nan 0.000 0.424 94 c N 0.871 119.425 118.600 -0.077 0.000 2.466 94 c HA 0.182 4.753 4.570 0.000 0.000 0.278 94 c C 2.765 176.803 174.090 -0.087 0.000 1.288 94 c CA 0.880 57.184 56.329 -0.042 0.000 1.722 94 c CB -1.228 41.287 42.510 0.008 0.000 2.017 94 c HN 0.466 nan 8.230 nan 0.000 0.488 95 A N 0.523 123.310 122.820 -0.055 0.000 1.940 95 A HA -0.224 4.096 4.320 0.000 0.000 0.219 95 A C 2.195 179.783 177.584 0.006 0.000 1.176 95 A CA 2.018 54.113 52.037 0.098 0.000 0.631 95 A CB -0.613 18.382 19.000 -0.008 0.000 0.814 95 A HN 0.773 nan 8.150 nan 0.000 0.446 96 K N -0.241 120.016 120.400 -0.238 0.000 2.057 96 K HA -0.153 4.168 4.320 0.000 0.000 0.207 96 K C 2.077 178.710 176.600 0.055 0.000 1.049 96 K CA 1.702 57.828 56.287 -0.267 0.000 0.931 96 K CB -0.182 31.990 32.500 -0.547 0.000 0.714 96 K HN 0.467 nan 8.250 nan 0.000 0.440 97 K N 0.734 121.132 120.400 -0.002 0.000 2.057 97 K HA -0.107 4.213 4.320 0.000 0.000 0.207 97 K C 2.115 178.695 176.600 -0.033 0.000 1.049 97 K CA 1.293 57.607 56.287 0.045 0.000 0.931 97 K CB -0.179 32.369 32.500 0.080 0.000 0.714 97 K HN 0.102 nan 8.250 nan 0.000 0.440 98 I N 0.636 121.027 120.570 -0.298 0.000 2.163 98 I HA -0.280 3.890 4.170 0.000 0.000 0.243 98 I C 2.194 178.180 176.117 -0.218 0.000 1.085 98 I CA 1.126 62.015 61.300 -0.686 0.000 1.347 98 I CB -0.252 37.077 38.000 -1.119 0.000 1.044 98 I HN -0.057 nan 8.210 nan 0.000 0.408 99 V N 0.403 120.340 119.914 0.038 0.000 2.626 99 V HA -0.211 3.909 4.120 0.000 0.000 0.252 99 V C 2.318 178.513 176.094 0.168 0.000 1.067 99 V CA 2.101 64.505 62.300 0.173 0.000 1.081 99 V CB -0.385 31.689 31.823 0.418 0.000 0.686 99 V HN 0.431 nan 8.190 nan 0.000 0.468 100 S N -0.351 115.453 115.700 0.172 0.000 2.470 100 S HA -0.059 4.411 4.470 0.000 0.000 0.225 100 S C 1.124 175.788 174.600 0.107 0.000 1.006 100 S CA 0.721 59.004 58.200 0.138 0.000 0.934 100 S CB -0.110 63.184 63.200 0.156 0.000 0.778 100 S HN 0.563 nan 8.310 nan 0.000 0.517 101 D N 1.066 121.537 120.400 0.118 0.000 2.388 101 D HA 0.447 5.087 4.640 0.000 0.000 0.221 101 D C 0.724 177.100 176.300 0.126 0.000 1.133 101 D CA 0.185 54.277 54.000 0.152 0.000 0.831 101 D CB 0.591 41.565 40.800 0.289 0.000 0.962 101 D HN 0.437 nan 8.370 nan 0.000 0.502 102 G N 0.328 109.173 108.800 0.075 0.000 2.554 102 G HA2 0.146 4.107 3.960 0.000 0.000 0.306 102 G HA3 0.146 4.107 3.960 0.000 0.000 0.306 102 G C -0.894 174.024 174.900 0.030 0.000 1.320 102 G CA -0.980 44.142 45.100 0.036 0.000 0.800 102 G HN 0.033 nan 8.290 nan 0.000 0.481 103 N N 0.640 119.348 118.700 0.015 0.000 3.105 103 N HA 0.399 5.139 4.740 0.000 0.000 0.309 103 N C 1.200 176.735 175.510 0.042 0.000 1.291 103 N CA 0.730 53.800 53.050 0.033 0.000 1.153 103 N CB -0.077 38.425 38.487 0.026 0.000 1.447 103 N HN 1.656 nan 8.380 nan 0.000 0.555 104 G N 1.080 109.915 108.800 0.058 0.000 2.566 104 G HA2 -0.371 3.589 3.960 0.000 0.000 0.280 104 G HA3 -0.371 3.589 3.960 0.000 0.000 0.280 104 G C 0.648 175.464 174.900 -0.140 0.000 1.225 104 G CA 0.353 45.501 45.100 0.081 0.000 0.966 104 G HN 0.399 nan 8.290 nan 0.000 0.560 105 M N 1.435 120.717 119.600 -0.529 0.000 2.659 105 M HA 0.052 4.533 4.480 0.000 0.000 0.243 105 M C 1.851 177.986 176.300 -0.276 0.000 1.111 105 M CA 0.308 55.150 55.300 -0.763 0.000 1.070 105 M CB -0.323 30.908 32.600 -2.282 0.000 1.525 105 M HN 0.436 nan 8.290 nan 0.000 0.517 106 N N 1.180 119.860 118.700 -0.033 0.000 2.519 106 N HA -0.060 4.681 4.740 0.000 0.000 0.186 106 N C 1.587 177.132 175.510 0.059 0.000 1.062 106 N CA 0.858 54.017 53.050 0.182 0.000 0.910 106 N CB -0.082 38.498 38.487 0.157 0.000 0.958 106 N HN 0.364 nan 8.380 nan 0.000 0.445 107 A N -0.228 122.517 122.820 -0.124 0.000 2.019 107 A HA -0.101 4.220 4.320 0.000 0.000 0.219 107 A C 0.569 177.924 177.584 -0.383 0.000 1.164 107 A CA 0.542 52.366 52.037 -0.355 0.000 0.644 107 A CB -0.202 18.322 19.000 -0.794 0.000 0.805 107 A HN 0.267 nan 8.150 nan 0.000 0.449 108 W N -0.236 121.060 121.300 -0.007 0.000 2.283 108 W HA 0.365 5.025 4.660 0.001 0.000 0.317 108 W C 1.061 177.650 176.519 0.116 0.000 1.042 108 W CA -0.825 56.545 57.345 0.043 0.000 1.348 108 W CB 1.152 30.618 29.460 0.011 0.000 1.216 108 W HN 0.029 nan 8.180 nan 0.000 0.404 109 V N 4.783 124.837 119.914 0.232 0.000 2.392 109 V HA -0.299 3.821 4.120 0.000 0.000 0.249 109 V C 1.971 178.157 176.094 0.152 0.000 1.059 109 V CA 3.000 65.395 62.300 0.159 0.000 1.051 109 V CB -0.287 31.596 31.823 0.098 0.000 0.658 109 V HN 0.601 nan 8.190 nan 0.000 0.455 110 A N -1.395 121.538 122.820 0.187 0.000 1.968 110 A HA -0.210 4.110 4.320 0.000 0.000 0.217 110 A C 1.912 179.561 177.584 0.107 0.000 1.169 110 A CA 1.551 53.658 52.037 0.118 0.000 0.638 110 A CB -0.958 18.134 19.000 0.153 0.000 0.812 110 A HN 0.853 nan 8.150 nan 0.000 0.446 111 W N 0.767 122.092 121.300 0.041 0.000 2.355 111 W HA -0.187 4.473 4.660 -0.000 0.000 0.309 111 W C 2.390 178.896 176.519 -0.021 0.000 1.206 111 W CA 2.071 59.399 57.345 -0.028 0.000 1.284 111 W CB -0.184 29.226 29.460 -0.083 0.000 1.145 111 W HN 0.285 nan 8.180 nan 0.000 0.502 112 R N 0.248 120.843 120.500 0.158 0.000 2.105 112 R HA -0.194 4.146 4.340 0.000 0.000 0.239 112 R C 1.326 177.494 176.300 -0.220 0.000 1.135 112 R CA 2.180 58.250 56.100 -0.050 0.000 0.967 112 R CB -0.652 29.750 30.300 0.171 0.000 0.861 112 R HN 0.306 nan 8.270 nan 0.000 0.442 113 N N -1.084 117.528 118.700 -0.147 0.000 2.299 113 N HA 0.068 4.808 4.740 0.000 0.000 0.187 113 N C 0.863 176.226 175.510 -0.245 0.000 1.099 113 N CA -0.027 52.926 53.050 -0.160 0.000 0.867 113 N CB 0.628 39.059 38.487 -0.093 0.000 0.974 113 N HN 0.048 nan 8.380 nan 0.000 0.477 114 R N -1.261 119.041 120.500 -0.330 0.000 2.573 114 R HA 0.331 4.671 4.340 0.000 0.000 0.224 114 R C 0.779 176.845 176.300 -0.389 0.000 0.904 114 R CA 0.318 56.152 56.100 -0.443 0.000 0.995 114 R CB -0.074 29.777 30.300 -0.748 0.000 1.430 114 R HN 0.197 nan 8.270 nan 0.000 0.631 115 c N 0.879 119.200 118.600 -0.465 0.000 2.628 115 c HA 0.267 4.838 4.570 0.000 0.000 0.393 115 c C 1.211 174.947 174.090 -0.589 0.000 1.328 115 c CA -0.535 55.542 56.329 -0.419 0.000 2.079 115 c CB 0.350 42.608 42.510 -0.420 0.000 2.663 115 c HN 0.241 nan 8.230 nan 0.000 0.557 116 K N 1.291 121.035 120.400 -1.094 0.000 2.504 116 K HA 0.261 4.581 4.320 0.000 0.000 0.278 116 K C 1.163 177.548 176.600 -0.358 0.000 1.025 116 K CA 1.344 57.103 56.287 -0.880 0.000 1.093 116 K CB -0.191 31.675 32.500 -1.056 0.000 0.873 116 K HN 0.655 nan 8.250 nan 0.000 0.483 117 G N 2.442 111.136 108.800 -0.176 0.000 2.176 117 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 117 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 117 G C 0.201 175.070 174.900 -0.053 0.000 0.979 117 G CA 0.630 45.679 45.100 -0.083 0.000 0.641 117 G HN 0.877 nan 8.290 nan 0.000 0.530 118 T N -2.036 112.485 114.554 -0.055 0.000 2.881 118 T HA 0.526 4.876 4.350 0.000 0.000 0.278 118 T C 0.038 174.765 174.700 0.046 0.000 0.982 118 T CA 0.275 62.375 62.100 0.000 0.000 0.989 118 T CB 1.898 70.786 68.868 0.033 0.000 1.058 118 T HN 0.106 nan 8.240 nan 0.000 0.529 119 D N 1.162 121.590 120.400 0.047 0.000 2.545 119 D HA 0.108 4.748 4.640 0.000 0.000 0.227 119 D C 1.573 177.936 176.300 0.104 0.000 1.150 119 D CA -0.377 53.655 54.000 0.054 0.000 1.046 119 D CB -0.490 40.317 40.800 0.012 0.000 1.098 119 D HN 0.507 nan 8.370 nan 0.000 0.502 120 V N 0.864 120.887 119.914 0.181 0.000 2.759 120 V HA -0.167 3.953 4.120 0.000 0.000 0.256 120 V C 1.810 178.101 176.094 0.328 0.000 1.080 120 V CA 0.941 63.449 62.300 0.345 0.000 1.101 120 V CB -0.468 31.547 31.823 0.320 0.000 0.698 120 V HN 0.303 nan 8.190 nan 0.000 0.477 121 Q N 0.935 120.846 119.800 0.184 0.000 2.364 121 Q HA 0.031 4.371 4.340 0.000 0.000 0.207 121 Q C 2.426 178.478 176.000 0.087 0.000 0.970 121 Q CA 1.563 57.454 55.803 0.147 0.000 0.888 121 Q CB -0.595 28.203 28.738 0.101 0.000 0.951 121 Q HN 0.791 nan 8.270 nan 0.000 0.469 122 A N -0.231 122.583 122.820 -0.009 0.000 1.986 122 A HA -0.182 4.138 4.320 0.000 0.000 0.220 122 A C 1.608 179.064 177.584 -0.214 0.000 1.171 122 A CA 1.088 53.020 52.037 -0.175 0.000 0.640 122 A CB -1.000 17.804 19.000 -0.327 0.000 0.811 122 A HN 0.490 nan 8.150 nan 0.000 0.451 123 W N -0.482 120.866 121.300 0.080 0.000 2.611 123 W HA 0.086 4.746 4.660 0.000 0.000 0.251 123 W C 1.477 178.039 176.519 0.073 0.000 1.265 123 W CA 0.820 58.219 57.345 0.091 0.000 1.295 123 W CB -0.075 29.456 29.460 0.118 0.000 1.129 123 W HN 0.566 nan 8.180 nan 0.000 0.630 124 I N -4.371 116.331 120.570 0.221 0.000 4.526 124 I HA 0.296 4.466 4.170 0.000 0.000 0.330 124 I C 1.730 177.900 176.117 0.087 0.000 1.323 124 I CA -0.373 61.018 61.300 0.153 0.000 1.218 124 I CB -0.501 37.593 38.000 0.157 0.000 1.233 124 I HN -0.301 nan 8.210 nan 0.000 0.430 125 R N 1.755 122.290 120.500 0.058 0.000 2.105 125 R HA 0.011 4.351 4.340 0.000 0.000 0.239 125 R C 2.188 178.503 176.300 0.026 0.000 1.135 125 R CA 1.676 57.797 56.100 0.034 0.000 0.967 125 R CB -0.637 29.670 30.300 0.012 0.000 0.861 125 R HN 0.591 nan 8.270 nan 0.000 0.442 126 G N -0.233 108.580 108.800 0.022 0.000 2.534 126 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 126 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 126 G C 1.239 176.153 174.900 0.024 0.000 1.128 126 G CA 0.415 45.525 45.100 0.017 0.000 0.784 126 G HN 0.339 nan 8.290 nan 0.000 0.542 127 c N -0.414 118.207 118.600 0.034 0.000 2.448 127 c HA 0.229 4.799 4.570 0.000 0.000 0.280 127 c C 1.381 175.487 174.090 0.026 0.000 1.398 127 c CA -0.693 55.654 56.329 0.031 0.000 1.774 127 c CB -0.543 41.990 42.510 0.039 0.000 1.888 127 c HN 0.509 nan 8.230 nan 0.000 0.519 128 R N 0.218 120.735 120.500 0.028 0.000 3.205 128 R HA -0.149 4.191 4.340 0.000 0.000 0.249 128 R C -0.362 175.953 176.300 0.024 0.000 0.937 128 R CA 0.366 56.480 56.100 0.024 0.000 0.641 128 R CB -2.041 28.270 30.300 0.018 0.000 1.114 128 R HN 0.584 nan 8.270 nan 0.000 0.451 129 L N 0.000 121.241 121.223 0.030 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.857 54.840 0.028 0.000 0.813 129 L CB 0.000 42.079 42.059 0.034 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502