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 1v4w_1_D DATA FIRST_RESID 1 DATA SEQUENCE VEWTQQERSI IAGIFANLNY EDIGPKALAR CLIVYPWTQR YFGAYGDLST DATA SEQUENCE PDAIKGNAKI AAHGVKVLHG LDRAVKNMDN INEAYSELSV LHSDKLHVDP DATA SEQUENCE DNFRILGDCL TVVIAANLGD AFTVETQCAF QKFLAVVVFA LGRKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.816 176.094 -0.463 0.000 1.182 1 V CA 0.000 62.016 62.300 -0.473 0.000 1.235 1 V CB 0.000 31.674 31.823 -0.249 0.000 1.184 2 E N 0.588 120.513 120.200 -0.458 0.000 2.081 2 E HA 0.338 4.688 4.350 -0.000 0.000 0.276 2 E C -1.329 175.068 176.600 -0.338 0.000 0.950 2 E CA -0.660 55.573 56.400 -0.278 0.000 0.776 2 E CB 0.622 30.231 29.700 -0.151 0.000 1.094 2 E HN 0.479 nan 8.360 nan 0.000 0.402 3 W N 3.533 124.846 121.300 0.022 0.000 2.417 3 W HA 0.260 4.920 4.660 0.000 0.000 0.317 3 W C 0.637 177.169 176.519 0.021 0.000 1.121 3 W CA -0.804 56.558 57.345 0.029 0.000 1.208 3 W CB 1.645 31.130 29.460 0.042 0.000 1.253 3 W HN 0.452 nan 8.180 nan 0.000 0.533 4 T N -0.815 113.903 114.554 0.272 0.000 2.816 4 T HA 0.019 4.369 4.350 -0.000 0.000 0.282 4 T C 1.257 176.051 174.700 0.157 0.000 0.993 4 T CA -0.518 61.681 62.100 0.164 0.000 0.994 4 T CB 1.307 70.242 68.868 0.111 0.000 1.025 4 T HN 0.565 nan 8.240 nan 0.000 0.529 5 Q N 0.728 120.585 119.800 0.095 0.000 2.119 5 Q HA -0.186 4.154 4.340 -0.000 0.000 0.201 5 Q C 1.917 177.946 176.000 0.048 0.000 0.972 5 Q CA 1.463 57.304 55.803 0.063 0.000 0.847 5 Q CB -0.787 27.977 28.738 0.043 0.000 0.903 5 Q HN 0.779 nan 8.270 nan 0.000 0.433 6 Q N 1.274 121.106 119.800 0.053 0.000 2.050 6 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 6 Q C 2.015 178.044 176.000 0.048 0.000 0.980 6 Q CA 1.915 57.742 55.803 0.040 0.000 0.840 6 Q CB -0.030 28.731 28.738 0.037 0.000 0.898 6 Q HN 0.591 nan 8.270 nan 0.000 0.424 7 E N -0.094 120.163 120.200 0.096 0.000 2.051 7 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 7 E C 2.073 178.684 176.600 0.018 0.000 0.991 7 E CA 1.011 57.489 56.400 0.131 0.000 0.799 7 E CB -0.077 29.818 29.700 0.326 0.000 0.748 7 E HN 0.231 nan 8.360 nan 0.000 0.449 8 R N 0.387 120.880 120.500 -0.011 0.000 2.091 8 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 8 R C 2.597 178.839 176.300 -0.097 0.000 1.136 8 R CA 1.485 57.504 56.100 -0.135 0.000 0.959 8 R CB -0.277 29.970 30.300 -0.089 0.000 0.856 8 R HN 0.002 nan 8.270 nan 0.000 0.437 9 S N 0.729 116.406 115.700 -0.039 0.000 2.368 9 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 9 S C 1.966 176.549 174.600 -0.029 0.000 1.030 9 S CA 1.071 59.255 58.200 -0.028 0.000 0.999 9 S CB -0.150 63.045 63.200 -0.009 0.000 0.844 9 S HN 0.196 nan 8.310 nan 0.000 0.459 10 I N 1.443 121.999 120.570 -0.022 0.000 2.142 10 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 10 I C 1.980 178.083 176.117 -0.024 0.000 1.078 10 I CA 0.899 62.188 61.300 -0.017 0.000 1.343 10 I CB -0.378 37.623 38.000 0.002 0.000 1.046 10 I HN 0.251 nan 8.210 nan 0.000 0.405 11 I N 1.149 121.683 120.570 -0.059 0.000 2.163 11 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 11 I C 2.867 178.986 176.117 0.002 0.000 1.085 11 I CA 1.828 63.073 61.300 -0.093 0.000 1.347 11 I CB -1.687 36.084 38.000 -0.382 0.000 1.044 11 I HN 0.201 nan 8.210 nan 0.000 0.408 12 A N 1.038 123.830 122.820 -0.047 0.000 1.902 12 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 12 A C 2.532 180.142 177.584 0.044 0.000 1.181 12 A CA 1.926 53.964 52.037 0.002 0.000 0.623 12 A CB -1.380 17.602 19.000 -0.031 0.000 0.818 12 A HN 0.436 nan 8.150 nan 0.000 0.443 13 G N -0.074 108.730 108.800 0.006 0.000 2.442 13 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 13 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 13 G C 1.526 176.406 174.900 -0.033 0.000 1.141 13 G CA 1.131 46.226 45.100 -0.008 0.000 0.763 13 G HN 0.487 nan 8.290 nan 0.000 0.554 14 I N -0.515 120.019 120.570 -0.061 0.000 2.179 14 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 14 I C 2.384 178.336 176.117 -0.274 0.000 1.088 14 I CA 1.016 62.190 61.300 -0.209 0.000 1.357 14 I CB -0.221 37.590 38.000 -0.314 0.000 1.051 14 I HN 0.091 nan 8.210 nan 0.000 0.409 15 F N 0.590 120.482 119.950 -0.096 0.000 2.325 15 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 15 F C 2.512 178.314 175.800 0.004 0.000 1.090 15 F CA 0.941 58.903 58.000 -0.062 0.000 1.392 15 F CB -0.548 38.445 39.000 -0.012 0.000 1.053 15 F HN -0.022 nan 8.300 nan 0.000 0.521 16 A N 0.207 123.109 122.820 0.137 0.000 1.972 16 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 16 A C 1.666 179.286 177.584 0.061 0.000 1.169 16 A CA 2.015 54.112 52.037 0.099 0.000 0.635 16 A CB -0.813 18.221 19.000 0.057 0.000 0.810 16 A HN 0.498 nan 8.150 nan 0.000 0.446 17 N N -1.052 117.646 118.700 -0.003 0.000 2.205 17 N HA 0.275 5.015 4.740 -0.000 0.000 0.201 17 N C -0.242 175.225 175.510 -0.073 0.000 1.128 17 N CA -0.328 52.705 53.050 -0.029 0.000 0.867 17 N CB 0.399 38.856 38.487 -0.051 0.000 0.996 17 N HN 0.322 nan 8.380 nan 0.000 0.503 18 L N 1.732 122.877 121.223 -0.130 0.000 2.462 18 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 18 L C 0.214 176.996 176.870 -0.147 0.000 1.166 18 L CA 0.359 55.030 54.840 -0.283 0.000 0.880 18 L CB 0.349 42.041 42.059 -0.612 0.000 1.142 18 L HN 0.253 nan 8.230 nan 0.000 0.473 19 N N 3.155 121.773 118.700 -0.137 0.000 2.482 19 N HA 0.037 4.777 4.740 -0.000 0.000 0.242 19 N C 0.335 175.824 175.510 -0.035 0.000 1.100 19 N CA -0.396 52.641 53.050 -0.021 0.000 0.946 19 N CB 0.454 38.926 38.487 -0.025 0.000 1.227 19 N HN 0.435 nan 8.380 nan 0.000 0.508 20 Y N 1.852 122.127 120.300 -0.042 0.000 2.274 20 Y HA -0.147 4.402 4.550 -0.000 0.000 0.290 20 Y C 1.721 177.613 175.900 -0.014 0.000 1.145 20 Y CA 0.975 59.034 58.100 -0.068 0.000 1.203 20 Y CB 0.126 38.495 38.460 -0.153 0.000 0.984 20 Y HN 0.599 nan 8.280 nan 0.000 0.533 21 E N -0.594 119.710 120.200 0.174 0.000 2.347 21 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 21 E C 1.438 178.070 176.600 0.054 0.000 1.008 21 E CA 1.018 57.485 56.400 0.112 0.000 0.852 21 E CB -0.065 29.695 29.700 0.101 0.000 0.783 21 E HN 0.440 nan 8.360 nan 0.000 0.505 22 D N -0.563 119.851 120.400 0.023 0.000 2.320 22 D HA -0.025 4.615 4.640 -0.000 0.000 0.228 22 D C 1.614 177.892 176.300 -0.036 0.000 0.978 22 D CA 0.568 54.560 54.000 -0.013 0.000 0.905 22 D CB 0.161 40.941 40.800 -0.033 0.000 1.051 22 D HN -0.043 nan 8.370 nan 0.000 0.471 23 I N 0.941 121.467 120.570 -0.074 0.000 2.286 23 I HA 0.022 4.192 4.170 -0.000 0.000 0.245 23 I C 2.474 178.555 176.117 -0.060 0.000 1.104 23 I CA 1.208 62.444 61.300 -0.106 0.000 1.397 23 I CB -1.638 36.242 38.000 -0.200 0.000 1.072 23 I HN 0.138 nan 8.210 nan 0.000 0.417 24 G N 2.367 111.153 108.800 -0.024 0.000 2.480 24 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 24 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 24 G C -0.447 174.467 174.900 0.022 0.000 1.200 24 G CA 0.695 45.809 45.100 0.023 0.000 0.782 24 G HN 0.293 nan 8.290 nan 0.000 0.554 25 P HA -0.024 nan 4.420 nan 0.000 0.216 25 P C 1.746 179.043 177.300 -0.006 0.000 1.150 25 P CA 1.362 64.472 63.100 0.018 0.000 0.837 25 P CB 0.004 31.720 31.700 0.025 0.000 0.786 26 K N -0.623 119.767 120.400 -0.016 0.000 2.057 26 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 26 K C 2.133 178.717 176.600 -0.026 0.000 1.049 26 K CA 1.494 57.763 56.287 -0.029 0.000 0.931 26 K CB -0.576 31.898 32.500 -0.044 0.000 0.714 26 K HN 0.042 nan 8.250 nan 0.000 0.440 27 A N 1.058 123.868 122.820 -0.017 0.000 1.897 27 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 27 A C 2.052 179.643 177.584 0.011 0.000 1.181 27 A CA 0.978 53.016 52.037 0.001 0.000 0.620 27 A CB -0.439 18.571 19.000 0.017 0.000 0.821 27 A HN 0.200 nan 8.150 nan 0.000 0.443 28 L N -0.190 121.036 121.223 0.004 0.000 2.027 28 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 28 L C 2.719 179.556 176.870 -0.057 0.000 1.074 28 L CA 2.078 56.910 54.840 -0.014 0.000 0.745 28 L CB -0.832 41.214 42.059 -0.021 0.000 0.898 28 L HN 0.344 nan 8.230 nan 0.000 0.433 29 A N -0.356 122.431 122.820 -0.056 0.000 1.908 29 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 29 A C 2.542 180.090 177.584 -0.060 0.000 1.181 29 A CA 2.057 54.054 52.037 -0.067 0.000 0.627 29 A CB -0.713 18.258 19.000 -0.048 0.000 0.818 29 A HN 0.510 nan 8.150 nan 0.000 0.445 30 R N -0.856 119.620 120.500 -0.041 0.000 2.081 30 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 30 R C 2.328 178.611 176.300 -0.029 0.000 1.131 30 R CA 1.745 57.820 56.100 -0.041 0.000 0.960 30 R CB -0.847 29.439 30.300 -0.024 0.000 0.856 30 R HN 0.608 nan 8.270 nan 0.000 0.436 31 C N 0.480 119.789 119.300 0.015 0.000 2.413 31 C HA -0.058 4.402 4.460 -0.000 0.000 0.276 31 C C 2.494 177.477 174.990 -0.012 0.000 1.236 31 C CA 0.848 59.911 59.018 0.074 0.000 1.735 31 C CB -1.023 26.757 27.740 0.066 0.000 2.031 31 C HN 0.598 nan 8.230 nan 0.000 0.474 32 L N 0.104 121.289 121.223 -0.064 0.000 2.141 32 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 32 L C 2.359 179.158 176.870 -0.118 0.000 1.094 32 L CA 1.305 56.088 54.840 -0.095 0.000 0.763 32 L CB -0.414 41.572 42.059 -0.121 0.000 0.908 32 L HN 0.395 nan 8.230 nan 0.000 0.437 33 I N -1.373 119.125 120.570 -0.120 0.000 2.277 33 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 33 I C 2.261 178.249 176.117 -0.216 0.000 1.094 33 I CA 0.698 61.917 61.300 -0.135 0.000 1.393 33 I CB -0.093 37.843 38.000 -0.106 0.000 1.078 33 I HN -0.053 nan 8.210 nan 0.000 0.417 34 V N -0.497 119.232 119.914 -0.308 0.000 2.591 34 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 34 V C 0.181 175.728 176.094 -0.913 0.000 1.053 34 V CA 1.240 63.190 62.300 -0.584 0.000 1.068 34 V CB -0.575 30.833 31.823 -0.692 0.000 0.689 34 V HN 0.320 nan 8.190 nan 0.000 0.462 35 Y N 0.527 120.569 120.300 -0.431 0.000 2.658 35 Y HA 0.376 4.926 4.550 -0.000 0.000 0.362 35 Y C -1.684 173.612 175.900 -1.006 0.000 1.017 35 Y CA -2.800 54.699 58.100 -1.001 0.000 1.134 35 Y CB 0.612 38.447 38.460 -1.042 0.000 1.144 35 Y HN 0.134 nan 8.280 nan 0.000 0.655 36 P HA -0.150 nan 4.420 nan 0.000 0.226 36 P C 1.124 178.401 177.300 -0.038 0.000 1.153 36 P CA 1.111 64.108 63.100 -0.171 0.000 0.777 36 P CB -0.039 31.632 31.700 -0.049 0.000 0.794 37 W N 1.480 122.835 121.300 0.092 0.000 2.387 37 W HA -0.138 4.522 4.660 0.000 0.000 0.272 37 W C 1.527 178.091 176.519 0.075 0.000 1.224 37 W CA 1.701 59.080 57.345 0.057 0.000 1.210 37 W CB -2.578 26.914 29.460 0.053 0.000 1.125 37 W HN -0.055 nan 8.180 nan 0.000 0.572 38 T N -1.570 112.950 114.554 -0.057 0.000 3.051 38 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 38 T C 1.485 176.378 174.700 0.322 0.000 1.127 38 T CA 1.452 63.678 62.100 0.209 0.000 1.107 38 T CB -0.557 68.386 68.868 0.124 0.000 0.898 38 T HN 0.482 nan 8.240 nan 0.000 0.517 39 Q N 0.488 120.391 119.800 0.172 0.000 2.364 39 Q HA 0.013 4.353 4.340 -0.000 0.000 0.207 39 Q C 2.407 178.480 176.000 0.120 0.000 0.970 39 Q CA 0.572 56.503 55.803 0.213 0.000 0.888 39 Q CB -0.289 28.505 28.738 0.094 0.000 0.951 39 Q HN 0.565 nan 8.270 nan 0.000 0.469 40 R N 0.304 120.746 120.500 -0.095 0.000 2.140 40 R HA -0.230 4.110 4.340 -0.000 0.000 0.250 40 R C 0.993 177.012 176.300 -0.469 0.000 1.150 40 R CA 1.760 57.635 56.100 -0.375 0.000 0.966 40 R CB -0.134 29.742 30.300 -0.707 0.000 0.869 40 R HN 0.377 nan 8.270 nan 0.000 0.445 41 Y N -1.947 118.263 120.300 -0.151 0.000 2.490 41 Y HA 0.074 4.624 4.550 -0.000 0.000 0.281 41 Y C 0.405 175.860 175.900 -0.742 0.000 1.174 41 Y CA -0.072 57.729 58.100 -0.498 0.000 1.295 41 Y CB 0.472 38.484 38.460 -0.747 0.000 1.062 41 Y HN -0.019 nan 8.280 nan 0.000 0.522 42 F N -1.329 118.618 119.950 -0.006 0.000 2.850 42 F HA 0.396 4.923 4.527 0.000 0.000 0.329 42 F C 1.692 177.548 175.800 0.095 0.000 1.182 42 F CA -0.704 57.243 58.000 -0.089 0.000 1.270 42 F CB 0.121 38.947 39.000 -0.291 0.000 0.979 42 F HN -0.051 nan 8.300 nan 0.000 0.506 43 G N 0.272 109.176 108.800 0.174 0.000 2.470 43 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.220 43 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.220 43 G C 1.596 176.602 174.900 0.178 0.000 1.121 43 G CA 0.841 46.028 45.100 0.144 0.000 0.766 43 G HN 0.418 nan 8.290 nan 0.000 0.553 44 A N -0.760 122.209 122.820 0.248 0.000 2.307 44 A HA 0.472 4.792 4.320 -0.000 0.000 0.218 44 A C 1.183 178.869 177.584 0.169 0.000 1.228 44 A CA -0.135 52.008 52.037 0.177 0.000 0.857 44 A CB -0.103 18.967 19.000 0.118 0.000 0.897 44 A HN 0.330 nan 8.150 nan 0.000 0.495 45 Y N -0.426 119.939 120.300 0.107 0.000 2.485 45 Y HA 0.380 4.930 4.550 -0.000 0.000 0.260 45 Y C 1.668 177.611 175.900 0.072 0.000 1.173 45 Y CA 0.135 58.301 58.100 0.110 0.000 1.252 45 Y CB 0.157 38.723 38.460 0.177 0.000 1.123 45 Y HN 0.506 nan 8.280 nan 0.000 0.524 46 G N 0.168 109.068 108.800 0.166 0.000 2.481 46 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.230 46 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.230 46 G C -0.965 173.994 174.900 0.098 0.000 1.210 46 G CA -0.341 44.819 45.100 0.101 0.000 0.936 46 G HN 0.163 nan 8.290 nan 0.000 0.583 47 D N 1.188 121.630 120.400 0.070 0.000 2.339 47 D HA 0.501 5.141 4.640 -0.000 0.000 0.256 47 D C 1.108 177.438 176.300 0.050 0.000 1.214 47 D CA -0.020 54.011 54.000 0.053 0.000 0.877 47 D CB 0.283 41.105 40.800 0.036 0.000 1.111 47 D HN 0.470 nan 8.370 nan 0.000 0.478 48 L N 3.036 124.286 121.223 0.046 0.000 3.289 48 L HA 0.089 4.429 4.340 -0.000 0.000 0.291 48 L C 1.885 178.766 176.870 0.019 0.000 1.279 48 L CA -0.210 54.648 54.840 0.031 0.000 1.025 48 L CB 0.232 42.315 42.059 0.040 0.000 1.413 48 L HN 0.328 nan 8.230 nan 0.000 0.593 49 S N -1.034 114.677 115.700 0.019 0.000 2.399 49 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 49 S C 1.074 175.677 174.600 0.005 0.000 1.022 49 S CA 1.078 59.286 58.200 0.014 0.000 0.983 49 S CB -0.407 62.802 63.200 0.014 0.000 0.803 49 S HN 0.514 nan 8.310 nan 0.000 0.480 50 T N -3.255 111.299 114.554 0.001 0.000 2.901 50 T HA 0.602 4.952 4.350 -0.000 0.000 0.293 50 T C -2.726 171.966 174.700 -0.014 0.000 1.084 50 T CA -1.880 60.215 62.100 -0.007 0.000 1.008 50 T CB 1.521 70.386 68.868 -0.005 0.000 1.170 50 T HN -0.202 nan 8.240 nan 0.000 0.509 51 P HA -0.079 nan 4.420 nan 0.000 0.216 51 P C 0.997 178.283 177.300 -0.024 0.000 1.153 51 P CA 1.112 64.193 63.100 -0.031 0.000 0.858 51 P CB -0.021 31.657 31.700 -0.036 0.000 0.789 52 D N -0.862 119.527 120.400 -0.018 0.000 2.149 52 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 52 D C 1.988 178.283 176.300 -0.008 0.000 0.990 52 D CA 1.630 55.622 54.000 -0.013 0.000 0.839 52 D CB -0.706 40.088 40.800 -0.009 0.000 0.948 52 D HN 0.075 nan 8.370 nan 0.000 0.460 53 A N 0.472 123.290 122.820 -0.005 0.000 1.898 53 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 53 A C 2.383 179.968 177.584 0.001 0.000 1.181 53 A CA 0.823 52.861 52.037 0.003 0.000 0.620 53 A CB -0.617 18.388 19.000 0.008 0.000 0.819 53 A HN 0.195 nan 8.150 nan 0.000 0.442 54 I N -0.416 120.148 120.570 -0.011 0.000 2.179 54 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 54 I C 2.387 178.490 176.117 -0.023 0.000 1.088 54 I CA 1.594 62.879 61.300 -0.024 0.000 1.357 54 I CB -0.277 37.697 38.000 -0.044 0.000 1.051 54 I HN 0.259 nan 8.210 nan 0.000 0.409 55 K N 0.592 120.979 120.400 -0.022 0.000 2.152 55 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 55 K C 1.919 178.516 176.600 -0.006 0.000 1.048 55 K CA 1.437 57.713 56.287 -0.018 0.000 0.933 55 K CB -0.362 32.126 32.500 -0.020 0.000 0.721 55 K HN 0.459 nan 8.250 nan 0.000 0.447 56 G N 0.622 109.422 108.800 -0.000 0.000 3.042 56 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 56 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 56 G C 0.071 174.982 174.900 0.018 0.000 1.166 56 G CA -0.400 44.705 45.100 0.008 0.000 0.767 56 G HN 0.234 nan 8.290 nan 0.000 0.546 57 N N 0.574 119.287 118.700 0.022 0.000 2.405 57 N HA 0.397 5.137 4.740 -0.000 0.000 0.260 57 N C 1.563 177.107 175.510 0.057 0.000 1.152 57 N CA 0.177 53.252 53.050 0.042 0.000 0.948 57 N CB 1.023 39.539 38.487 0.049 0.000 1.111 57 N HN 0.008 nan 8.380 nan 0.000 0.485 58 A N 4.390 127.245 122.820 0.058 0.000 1.969 58 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 58 A C 1.983 179.625 177.584 0.097 0.000 1.169 58 A CA 1.130 53.205 52.037 0.063 0.000 0.635 58 A CB -0.129 18.898 19.000 0.045 0.000 0.810 58 A HN 0.716 nan 8.150 nan 0.000 0.445 59 K N -0.438 120.035 120.400 0.122 0.000 2.062 59 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 59 K C 1.816 178.639 176.600 0.373 0.000 1.051 59 K CA 0.943 57.340 56.287 0.184 0.000 0.941 59 K CB -0.261 32.284 32.500 0.074 0.000 0.719 59 K HN 0.385 nan 8.250 nan 0.000 0.440 60 I N 1.513 122.257 120.570 0.291 0.000 2.163 60 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 60 I C 2.562 178.749 176.117 0.118 0.000 1.085 60 I CA 1.289 62.657 61.300 0.113 0.000 1.347 60 I CB -1.406 36.561 38.000 -0.056 0.000 1.044 60 I HN 0.076 nan 8.210 nan 0.000 0.408 61 A N 1.017 123.896 122.820 0.099 0.000 1.892 61 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 61 A C 2.569 180.229 177.584 0.126 0.000 1.188 61 A CA 2.416 54.505 52.037 0.086 0.000 0.631 61 A CB -0.865 18.174 19.000 0.065 0.000 0.822 61 A HN 0.451 nan 8.150 nan 0.000 0.447 62 A N -1.509 121.409 122.820 0.164 0.000 1.930 62 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 62 A C 2.031 179.756 177.584 0.235 0.000 1.175 62 A CA 2.056 54.200 52.037 0.178 0.000 0.627 62 A CB -0.786 18.314 19.000 0.166 0.000 0.815 62 A HN 0.736 nan 8.150 nan 0.000 0.443 63 H N -0.333 118.862 119.070 0.207 0.000 2.389 63 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 63 H C 2.159 177.590 175.328 0.172 0.000 1.081 63 H CA 1.497 57.684 56.048 0.231 0.000 1.345 63 H CB -0.485 29.455 29.762 0.297 0.000 1.393 63 H HN 0.345 nan 8.280 nan 0.000 0.520 64 G N -0.280 108.570 108.800 0.083 0.000 2.442 64 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 64 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 64 G C 1.766 176.702 174.900 0.060 0.000 1.141 64 G CA 1.221 46.341 45.100 0.033 0.000 0.763 64 G HN 0.377 nan 8.290 nan 0.000 0.554 65 V N 0.702 120.682 119.914 0.110 0.000 2.358 65 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 65 V C 2.625 178.850 176.094 0.219 0.000 1.047 65 V CA 2.140 64.552 62.300 0.186 0.000 1.035 65 V CB -0.357 31.590 31.823 0.206 0.000 0.658 65 V HN 0.446 nan 8.190 nan 0.000 0.452 66 K N 0.125 120.603 120.400 0.129 0.000 2.057 66 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 66 K C 2.099 178.750 176.600 0.085 0.000 1.049 66 K CA 1.575 57.929 56.287 0.112 0.000 0.931 66 K CB -0.185 32.361 32.500 0.076 0.000 0.714 66 K HN 0.299 nan 8.250 nan 0.000 0.440 67 V N 1.819 121.707 119.914 -0.044 0.000 2.343 67 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 67 V C 2.329 178.507 176.094 0.141 0.000 1.051 67 V CA 1.544 63.854 62.300 0.015 0.000 1.036 67 V CB -0.315 31.478 31.823 -0.050 0.000 0.654 67 V HN 0.417 nan 8.190 nan 0.000 0.451 68 L N -0.914 120.411 121.223 0.170 0.000 2.093 68 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 68 L C 2.590 179.685 176.870 0.374 0.000 1.085 68 L CA 1.593 56.583 54.840 0.250 0.000 0.755 68 L CB -0.603 41.568 42.059 0.188 0.000 0.904 68 L HN 0.447 nan 8.230 nan 0.000 0.435 69 H N -0.749 118.536 119.070 0.357 0.000 2.521 69 H HA -0.050 4.506 4.556 -0.000 0.000 0.286 69 H C 1.996 177.420 175.328 0.161 0.000 1.034 69 H CA 0.977 57.157 56.048 0.219 0.000 1.278 69 H CB -0.104 29.651 29.762 -0.013 0.000 1.386 69 H HN 0.398 nan 8.280 nan 0.000 0.567 70 G N 0.408 109.365 108.800 0.262 0.000 2.498 70 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 70 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 70 G C 1.493 176.547 174.900 0.257 0.000 1.119 70 G CA 0.196 45.420 45.100 0.206 0.000 0.766 70 G HN 0.209 nan 8.290 nan 0.000 0.552 71 L N 0.609 121.997 121.223 0.277 0.000 2.492 71 L HA 0.176 4.516 4.340 -0.000 0.000 0.223 71 L C 1.917 178.851 176.870 0.107 0.000 1.132 71 L CA 0.621 55.617 54.840 0.259 0.000 0.850 71 L CB -0.014 42.260 42.059 0.359 0.000 0.966 71 L HN 0.009 nan 8.230 nan 0.000 0.454 72 D N 0.415 120.874 120.400 0.098 0.000 2.123 72 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 72 D C 2.199 178.493 176.300 -0.011 0.000 0.992 72 D CA 1.194 55.199 54.000 0.009 0.000 0.833 72 D CB -0.042 40.828 40.800 0.116 0.000 0.954 72 D HN 0.406 nan 8.370 nan 0.000 0.455 73 R N 0.994 121.494 120.500 0.000 0.000 2.120 73 R HA 0.074 4.414 4.340 -0.000 0.000 0.234 73 R C 2.163 178.480 176.300 0.029 0.000 1.123 73 R CA 1.390 57.456 56.100 -0.057 0.000 0.975 73 R CB -0.478 29.691 30.300 -0.218 0.000 0.866 73 R HN 0.078 nan 8.270 nan 0.000 0.446 74 A N 1.428 124.359 122.820 0.186 0.000 1.930 74 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 74 A C 2.368 180.061 177.584 0.181 0.000 1.175 74 A CA 1.257 53.468 52.037 0.291 0.000 0.627 74 A CB -0.365 18.811 19.000 0.293 0.000 0.815 74 A HN 0.157 nan 8.150 nan 0.000 0.443 75 V N 0.295 120.224 119.914 0.025 0.000 2.515 75 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 75 V C 2.205 178.230 176.094 -0.115 0.000 1.058 75 V CA 2.021 64.213 62.300 -0.179 0.000 1.064 75 V CB -0.548 31.009 31.823 -0.444 0.000 0.675 75 V HN 0.493 nan 8.190 nan 0.000 0.461 76 K N -0.120 120.244 120.400 -0.060 0.000 2.361 76 K HA 0.072 4.392 4.320 -0.000 0.000 0.196 76 K C 0.511 177.099 176.600 -0.020 0.000 1.039 76 K CA 0.371 56.634 56.287 -0.040 0.000 1.001 76 K CB 0.071 32.554 32.500 -0.029 0.000 0.795 76 K HN 0.276 nan 8.250 nan 0.000 0.495 77 N N 0.777 119.479 118.700 0.003 0.000 2.723 77 N HA 0.225 4.965 4.740 -0.000 0.000 0.290 77 N C 0.284 175.839 175.510 0.073 0.000 1.882 77 N CA -0.023 53.046 53.050 0.032 0.000 0.851 77 N CB 0.440 38.945 38.487 0.030 0.000 1.234 77 N HN -0.013 nan 8.380 nan 0.000 0.491 78 M N -0.862 118.755 119.600 0.027 0.000 2.374 78 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 78 M C 0.151 176.615 176.300 0.273 0.000 1.067 78 M CA 1.175 56.489 55.300 0.024 0.000 1.103 78 M CB 0.276 32.656 32.600 -0.367 0.000 1.402 78 M HN 0.180 nan 8.290 nan 0.000 0.444 79 D N -0.757 119.769 120.400 0.210 0.000 2.350 79 D HA 0.035 4.675 4.640 -0.000 0.000 0.213 79 D C 0.541 176.948 176.300 0.178 0.000 1.031 79 D CA 0.549 54.695 54.000 0.242 0.000 0.861 79 D CB 0.014 40.916 40.800 0.170 0.000 0.926 79 D HN 0.438 nan 8.370 nan 0.000 0.520 80 N N 0.489 119.283 118.700 0.157 0.000 2.517 80 N HA 0.165 4.905 4.740 -0.000 0.000 0.285 80 N C 1.171 176.769 175.510 0.146 0.000 1.528 80 N CA -0.050 53.074 53.050 0.123 0.000 0.892 80 N CB 0.781 39.317 38.487 0.081 0.000 1.356 80 N HN -0.075 nan 8.380 nan 0.000 0.495 81 I N 0.598 121.286 120.570 0.195 0.000 2.226 81 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 81 I C 1.970 178.237 176.117 0.249 0.000 1.100 81 I CA 0.943 62.390 61.300 0.245 0.000 1.374 81 I CB -0.082 38.036 38.000 0.198 0.000 1.057 81 I HN 0.256 nan 8.210 nan 0.000 0.413 82 N N 0.490 119.293 118.700 0.172 0.000 2.069 82 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 82 N C 1.871 177.456 175.510 0.125 0.000 1.031 82 N CA 1.253 54.390 53.050 0.145 0.000 0.852 82 N CB -0.407 38.160 38.487 0.133 0.000 1.018 82 N HN 0.336 nan 8.380 nan 0.000 0.423 83 E N 1.048 121.307 120.200 0.098 0.000 2.106 83 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 83 E C 1.628 178.249 176.600 0.035 0.000 0.984 83 E CA 0.726 57.161 56.400 0.059 0.000 0.806 83 E CB -0.074 29.652 29.700 0.044 0.000 0.750 83 E HN 0.283 nan 8.360 nan 0.000 0.458 84 A N -0.474 122.372 122.820 0.043 0.000 2.015 84 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 84 A C 1.500 178.938 177.584 -0.243 0.000 1.163 84 A CA 1.046 53.031 52.037 -0.087 0.000 0.646 84 A CB -0.522 18.425 19.000 -0.090 0.000 0.806 84 A HN 0.304 nan 8.150 nan 0.000 0.448 85 Y N -1.135 119.149 120.300 -0.027 0.000 2.458 85 Y HA 0.170 4.719 4.550 -0.000 0.000 0.256 85 Y C 2.519 178.397 175.900 -0.036 0.000 1.159 85 Y CA 0.268 58.339 58.100 -0.048 0.000 1.261 85 Y CB 0.042 38.446 38.460 -0.094 0.000 1.119 85 Y HN 0.249 nan 8.280 nan 0.000 0.524 86 S N 0.578 116.319 115.700 0.069 0.000 2.368 86 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 86 S C 2.261 176.878 174.600 0.028 0.000 1.044 86 S CA 2.044 60.269 58.200 0.042 0.000 1.062 86 S CB -0.175 63.037 63.200 0.020 0.000 0.931 86 S HN 0.689 nan 8.310 nan 0.000 0.440 87 E N 0.612 120.815 120.200 0.006 0.000 2.107 87 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 87 E C 2.095 178.715 176.600 0.033 0.000 0.982 87 E CA 0.806 57.208 56.400 0.003 0.000 0.809 87 E CB -0.632 29.056 29.700 -0.019 0.000 0.756 87 E HN 0.430 nan 8.360 nan 0.000 0.459 88 L N 1.656 122.914 121.223 0.058 0.000 2.141 88 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 88 L C 2.629 179.646 176.870 0.245 0.000 1.094 88 L CA 1.618 56.552 54.840 0.157 0.000 0.763 88 L CB -0.861 41.292 42.059 0.156 0.000 0.908 88 L HN 0.164 nan 8.230 nan 0.000 0.437 89 S N -1.342 114.443 115.700 0.140 0.000 2.356 89 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 89 S C 2.157 176.783 174.600 0.043 0.000 1.032 89 S CA 1.616 59.893 58.200 0.129 0.000 1.005 89 S CB -0.513 62.745 63.200 0.096 0.000 0.867 89 S HN 0.423 nan 8.310 nan 0.000 0.449 90 V N 1.241 121.161 119.914 0.009 0.000 2.515 90 V HA -0.031 4.089 4.120 -0.000 0.000 0.250 90 V C 2.172 178.222 176.094 -0.072 0.000 1.058 90 V CA 1.962 64.233 62.300 -0.049 0.000 1.064 90 V CB -0.808 31.002 31.823 -0.022 0.000 0.675 90 V HN 0.521 nan 8.190 nan 0.000 0.461 91 L N 0.841 122.052 121.223 -0.020 0.000 1.989 91 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 91 L C 2.506 179.292 176.870 -0.140 0.000 1.071 91 L CA 2.740 57.534 54.840 -0.078 0.000 0.749 91 L CB -0.924 41.097 42.059 -0.062 0.000 0.890 91 L HN 0.499 nan 8.230 nan 0.000 0.431 92 H N -1.814 117.238 119.070 -0.031 0.000 2.389 92 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 92 H C 2.478 177.726 175.328 -0.132 0.000 1.081 92 H CA 1.420 57.492 56.048 0.040 0.000 1.345 92 H CB -0.168 29.819 29.762 0.375 0.000 1.393 92 H HN 0.434 nan 8.280 nan 0.000 0.520 93 S N -0.231 115.252 115.700 -0.362 0.000 2.329 93 S HA -0.128 4.342 4.470 -0.000 0.000 0.215 93 S C 1.553 175.917 174.600 -0.393 0.000 1.031 93 S CA 1.572 59.302 58.200 -0.783 0.000 0.985 93 S CB -0.088 62.419 63.200 -1.155 0.000 0.917 93 S HN 0.345 nan 8.310 nan 0.000 0.441 94 D N 0.150 120.365 120.400 -0.309 0.000 2.271 94 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 94 D C 1.848 177.905 176.300 -0.405 0.000 0.967 94 D CA 0.794 54.656 54.000 -0.232 0.000 0.867 94 D CB 0.029 40.794 40.800 -0.058 0.000 0.960 94 D HN 0.372 nan 8.370 nan 0.000 0.509 95 K N -0.449 119.703 120.400 -0.414 0.000 2.240 95 K HA 0.275 4.595 4.320 -0.000 0.000 0.202 95 K C 1.928 178.238 176.600 -0.484 0.000 1.053 95 K CA 0.233 56.298 56.287 -0.370 0.000 0.973 95 K CB 0.347 32.731 32.500 -0.192 0.000 0.924 95 K HN -0.029 nan 8.250 nan 0.000 0.477 96 L N 0.228 121.201 121.223 -0.416 0.000 2.416 96 L HA 0.108 4.448 4.340 -0.000 0.000 0.216 96 L C -0.240 176.559 176.870 -0.118 0.000 1.098 96 L CA 0.059 54.751 54.840 -0.248 0.000 0.840 96 L CB -0.376 41.536 42.059 -0.245 0.000 0.981 96 L HN 0.399 nan 8.230 nan 0.000 0.462 97 H N -0.875 118.203 119.070 0.013 0.000 2.713 97 H HA -0.112 4.444 4.556 -0.000 0.000 0.311 97 H C -0.104 175.302 175.328 0.130 0.000 1.175 97 H CA 0.122 56.216 56.048 0.077 0.000 1.143 97 H CB -2.193 27.619 29.762 0.084 0.000 1.434 97 H HN 0.077 nan 8.280 nan 0.000 0.418 98 V N 1.617 121.572 119.914 0.068 0.000 2.470 98 V HA -0.014 4.106 4.120 -0.000 0.000 0.276 98 V C 1.169 177.236 176.094 -0.045 0.000 1.040 98 V CA -0.278 61.878 62.300 -0.241 0.000 1.008 98 V CB 1.495 33.112 31.823 -0.343 0.000 0.990 98 V HN 0.308 nan 8.190 nan 0.000 0.477 99 D N 8.685 129.074 120.400 -0.018 0.000 2.434 99 D HA 0.044 4.684 4.640 -0.000 0.000 0.252 99 D C -1.179 174.847 176.300 -0.457 0.000 1.185 99 D CA -1.666 52.270 54.000 -0.107 0.000 0.886 99 D CB 1.632 42.452 40.800 0.033 0.000 1.148 99 D HN 0.280 nan 8.370 nan 0.000 0.483 100 P HA -0.093 nan 4.420 nan 0.000 0.230 100 P C 0.816 177.785 177.300 -0.551 0.000 1.158 100 P CA 0.499 63.032 63.100 -0.944 0.000 0.769 100 P CB 0.354 31.542 31.700 -0.854 0.000 0.807 101 D N 0.489 120.694 120.400 -0.324 0.000 2.218 101 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 101 D C 1.602 177.825 176.300 -0.129 0.000 0.976 101 D CA 1.182 55.085 54.000 -0.161 0.000 0.853 101 D CB -0.656 40.085 40.800 -0.098 0.000 0.939 101 D HN 0.161 nan 8.370 nan 0.000 0.481 102 N N -1.283 117.297 118.700 -0.201 0.000 2.309 102 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 102 N C 1.052 176.507 175.510 -0.091 0.000 1.018 102 N CA 0.424 53.412 53.050 -0.103 0.000 0.876 102 N CB -0.068 38.377 38.487 -0.071 0.000 0.972 102 N HN 0.159 nan 8.380 nan 0.000 0.434 103 F N 1.335 121.255 119.950 -0.050 0.000 2.134 103 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 103 F C 2.487 178.244 175.800 -0.072 0.000 1.097 103 F CA 0.783 58.736 58.000 -0.078 0.000 1.264 103 F CB -0.736 38.184 39.000 -0.134 0.000 1.001 103 F HN 0.004 nan 8.300 nan 0.000 0.479 104 R N 0.923 121.484 120.500 0.102 0.000 2.073 104 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 104 R C 2.226 178.520 176.300 -0.010 0.000 1.134 104 R CA 1.742 57.862 56.100 0.034 0.000 0.952 104 R CB -0.600 29.706 30.300 0.009 0.000 0.850 104 R HN 0.282 nan 8.270 nan 0.000 0.433 105 I N 0.964 121.492 120.570 -0.071 0.000 2.226 105 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 105 I C 2.337 178.393 176.117 -0.101 0.000 1.100 105 I CA 0.633 61.802 61.300 -0.218 0.000 1.374 105 I CB -0.233 37.525 38.000 -0.402 0.000 1.057 105 I HN 0.252 nan 8.210 nan 0.000 0.413 106 L N 1.173 122.395 121.223 -0.002 0.000 2.046 106 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 106 L C 2.331 179.249 176.870 0.079 0.000 1.077 106 L CA 2.196 57.076 54.840 0.066 0.000 0.747 106 L CB -1.327 40.804 42.059 0.121 0.000 0.896 106 L HN 0.195 nan 8.230 nan 0.000 0.432 107 G N -1.133 107.708 108.800 0.068 0.000 2.440 107 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 107 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 107 G C 1.288 176.253 174.900 0.107 0.000 1.154 107 G CA 0.877 46.020 45.100 0.072 0.000 0.767 107 G HN 0.423 nan 8.290 nan 0.000 0.552 108 D N 0.006 120.454 120.400 0.080 0.000 2.117 108 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 108 D C 2.572 178.944 176.300 0.119 0.000 0.987 108 D CA 0.815 54.877 54.000 0.104 0.000 0.829 108 D CB -0.546 40.303 40.800 0.082 0.000 0.961 108 D HN 0.292 nan 8.370 nan 0.000 0.460 109 C N 0.386 119.756 119.300 0.117 0.000 2.425 109 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 109 C C 2.662 177.695 174.990 0.071 0.000 1.280 109 C CA 0.035 59.117 59.018 0.106 0.000 1.744 109 C CB -0.937 26.871 27.740 0.114 0.000 1.989 109 C HN 0.313 nan 8.230 nan 0.000 0.491 110 L N 0.971 122.256 121.223 0.104 0.000 2.093 110 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 110 L C 2.478 179.408 176.870 0.101 0.000 1.085 110 L CA 2.104 57.011 54.840 0.112 0.000 0.755 110 L CB -1.199 40.983 42.059 0.206 0.000 0.904 110 L HN 0.268 nan 8.230 nan 0.000 0.435 111 T N -1.052 113.620 114.554 0.198 0.000 2.684 111 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 111 T C 1.967 176.588 174.700 -0.132 0.000 1.036 111 T CA 1.773 63.958 62.100 0.141 0.000 1.148 111 T CB -0.418 68.615 68.868 0.276 0.000 0.863 111 T HN 0.205 nan 8.240 nan 0.000 0.436 112 V N 1.018 120.899 119.914 -0.055 0.000 2.343 112 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 112 V C 2.634 178.623 176.094 -0.176 0.000 1.051 112 V CA 1.292 63.531 62.300 -0.102 0.000 1.036 112 V CB -0.585 31.223 31.823 -0.024 0.000 0.654 112 V HN 0.313 nan 8.190 nan 0.000 0.451 113 V N -0.291 119.537 119.914 -0.143 0.000 2.358 113 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 113 V C 2.149 178.087 176.094 -0.261 0.000 1.047 113 V CA 2.072 64.275 62.300 -0.162 0.000 1.035 113 V CB -0.393 31.364 31.823 -0.109 0.000 0.658 113 V HN 0.440 nan 8.190 nan 0.000 0.452 114 I N 0.310 120.664 120.570 -0.359 0.000 2.315 114 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 114 I C 2.650 178.364 176.117 -0.672 0.000 1.117 114 I CA 1.341 62.334 61.300 -0.512 0.000 1.404 114 I CB -0.558 37.042 38.000 -0.666 0.000 1.071 114 I HN 0.298 nan 8.210 nan 0.000 0.419 115 A N 0.848 123.119 122.820 -0.914 0.000 1.902 115 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 115 A C 2.535 179.886 177.584 -0.390 0.000 1.181 115 A CA 1.909 53.386 52.037 -0.934 0.000 0.623 115 A CB -0.747 17.788 19.000 -0.776 0.000 0.818 115 A HN 0.435 nan 8.150 nan 0.000 0.443 116 A N -0.046 122.602 122.820 -0.287 0.000 1.930 116 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 116 A C 2.072 179.564 177.584 -0.153 0.000 1.175 116 A CA 1.639 53.574 52.037 -0.170 0.000 0.627 116 A CB -0.638 18.281 19.000 -0.135 0.000 0.815 116 A HN 0.659 nan 8.150 nan 0.000 0.443 117 N N -0.343 118.242 118.700 -0.192 0.000 2.171 117 N HA -0.105 4.634 4.740 -0.000 0.000 0.184 117 N C 1.413 176.842 175.510 -0.134 0.000 1.021 117 N CA 1.274 54.228 53.050 -0.159 0.000 0.854 117 N CB -0.098 38.276 38.487 -0.189 0.000 0.994 117 N HN 0.279 nan 8.380 nan 0.000 0.426 118 L N 0.771 121.902 121.223 -0.154 0.000 2.307 118 L HA 0.206 4.546 4.340 -0.000 0.000 0.211 118 L C 1.776 178.630 176.870 -0.027 0.000 1.099 118 L CA 1.112 55.904 54.840 -0.080 0.000 0.816 118 L CB -1.270 40.767 42.059 -0.037 0.000 0.952 118 L HN 0.350 nan 8.230 nan 0.000 0.455 119 G N 0.092 108.870 108.800 -0.037 0.000 2.622 119 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.307 119 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.307 119 G C 0.938 175.866 174.900 0.047 0.000 1.226 119 G CA 0.584 45.682 45.100 -0.003 0.000 0.997 119 G HN 0.262 nan 8.290 nan 0.000 0.551 120 D N 0.998 121.415 120.400 0.028 0.000 2.221 120 D HA 0.094 4.734 4.640 -0.000 0.000 0.204 120 D C 2.681 179.004 176.300 0.039 0.000 0.982 120 D CA 1.943 55.962 54.000 0.032 0.000 0.857 120 D CB -0.706 40.102 40.800 0.013 0.000 0.934 120 D HN 0.835 nan 8.370 nan 0.000 0.475 121 A N -0.061 122.781 122.820 0.037 0.000 2.172 121 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 121 A C 0.993 178.618 177.584 0.069 0.000 1.154 121 A CA 0.092 52.147 52.037 0.030 0.000 0.701 121 A CB -0.665 18.341 19.000 0.010 0.000 0.789 121 A HN 0.190 nan 8.150 nan 0.000 0.465 122 F N 2.956 122.866 119.950 -0.067 0.000 2.626 122 F HA 0.254 4.781 4.527 -0.000 0.000 0.353 122 F C 1.168 176.944 175.800 -0.039 0.000 1.230 122 F CA -0.320 57.637 58.000 -0.073 0.000 1.298 122 F CB -0.538 38.409 39.000 -0.088 0.000 1.670 122 F HN 0.158 nan 8.300 nan 0.000 0.633 123 T N -0.702 113.738 114.554 -0.190 0.000 2.766 123 T HA 0.135 4.485 4.350 -0.000 0.000 0.295 123 T C 1.503 176.036 174.700 -0.278 0.000 1.024 123 T CA -0.473 61.528 62.100 -0.165 0.000 1.018 123 T CB 1.063 69.867 68.868 -0.107 0.000 1.002 123 T HN 0.138 nan 8.240 nan 0.000 0.532 124 V N 0.955 120.773 119.914 -0.160 0.000 2.287 124 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 124 V C 2.996 178.998 176.094 -0.153 0.000 1.053 124 V CA 2.012 64.226 62.300 -0.144 0.000 1.027 124 V CB -0.940 30.842 31.823 -0.068 0.000 0.646 124 V HN 0.907 nan 8.190 nan 0.000 0.447 125 E N 0.019 120.149 120.200 -0.116 0.000 2.118 125 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 125 E C 2.343 178.877 176.600 -0.110 0.000 0.992 125 E CA 1.958 58.309 56.400 -0.081 0.000 0.804 125 E CB -0.253 29.417 29.700 -0.051 0.000 0.741 125 E HN 0.630 nan 8.360 nan 0.000 0.458 126 T N 0.843 115.273 114.554 -0.207 0.000 2.746 126 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 126 T C 1.899 176.404 174.700 -0.326 0.000 1.039 126 T CA 1.466 63.412 62.100 -0.257 0.000 1.142 126 T CB -0.149 68.500 68.868 -0.365 0.000 0.866 126 T HN 0.240 nan 8.240 nan 0.000 0.444 127 Q N -0.225 119.222 119.800 -0.588 0.000 2.119 127 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 127 Q C 2.463 178.459 176.000 -0.006 0.000 0.972 127 Q CA 1.384 56.950 55.803 -0.395 0.000 0.847 127 Q CB -0.352 28.142 28.738 -0.405 0.000 0.903 127 Q HN 0.515 nan 8.270 nan 0.000 0.433 128 C N 0.121 119.404 119.300 -0.029 0.000 2.413 128 C HA -0.148 4.312 4.460 -0.000 0.000 0.276 128 C C 2.843 177.903 174.990 0.117 0.000 1.236 128 C CA 1.041 60.086 59.018 0.044 0.000 1.735 128 C CB -1.303 26.448 27.740 0.019 0.000 2.031 128 C HN 0.718 nan 8.230 nan 0.000 0.474 129 A N -0.768 122.129 122.820 0.128 0.000 1.898 129 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 129 A C 1.941 179.719 177.584 0.323 0.000 1.181 129 A CA 1.395 53.566 52.037 0.223 0.000 0.620 129 A CB -0.784 18.314 19.000 0.164 0.000 0.819 129 A HN 0.517 nan 8.150 nan 0.000 0.442 130 F N 0.324 120.364 119.950 0.149 0.000 2.186 130 F HA -0.135 4.392 4.527 0.000 0.000 0.299 130 F C 2.496 178.477 175.800 0.302 0.000 1.090 130 F CA 1.949 60.096 58.000 0.244 0.000 1.307 130 F CB -0.123 39.020 39.000 0.239 0.000 1.019 130 F HN 0.247 nan 8.300 nan 0.000 0.489 131 Q N 1.057 121.006 119.800 0.248 0.000 2.079 131 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 131 Q C 2.323 178.379 176.000 0.094 0.000 0.974 131 Q CA 1.711 57.593 55.803 0.131 0.000 0.840 131 Q CB -0.375 28.446 28.738 0.139 0.000 0.898 131 Q HN 0.496 nan 8.270 nan 0.000 0.430 132 K N -0.605 119.893 120.400 0.164 0.000 2.057 132 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 132 K C 2.058 178.824 176.600 0.278 0.000 1.049 132 K CA 1.250 57.635 56.287 0.163 0.000 0.931 132 K CB -0.361 32.257 32.500 0.197 0.000 0.714 132 K HN 0.138 nan 8.250 nan 0.000 0.440 133 F N 1.269 121.356 119.950 0.228 0.000 2.102 133 F HA -0.184 4.343 4.527 0.000 0.000 0.298 133 F C 1.647 177.440 175.800 -0.011 0.000 1.105 133 F CA 1.049 59.177 58.000 0.213 0.000 1.239 133 F CB -0.297 38.723 39.000 0.033 0.000 0.991 133 F HN -0.018 nan 8.300 nan 0.000 0.474 134 L N 0.639 121.753 121.223 -0.182 0.000 2.083 134 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 134 L C 2.741 179.483 176.870 -0.213 0.000 1.083 134 L CA 1.847 56.498 54.840 -0.315 0.000 0.752 134 L CB -1.939 39.966 42.059 -0.257 0.000 0.899 134 L HN 0.278 nan 8.230 nan 0.000 0.433 135 A N -1.151 121.607 122.820 -0.103 0.000 1.902 135 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 135 A C 2.395 179.937 177.584 -0.071 0.000 1.181 135 A CA 1.905 53.903 52.037 -0.065 0.000 0.623 135 A CB -0.829 18.142 19.000 -0.047 0.000 0.818 135 A HN 0.223 nan 8.150 nan 0.000 0.443 136 V N -0.543 119.316 119.914 -0.091 0.000 2.358 136 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 136 V C 2.557 178.561 176.094 -0.150 0.000 1.047 136 V CA 1.853 64.114 62.300 -0.065 0.000 1.035 136 V CB -0.672 31.163 31.823 0.021 0.000 0.658 136 V HN 0.363 nan 8.190 nan 0.000 0.452 137 V N -0.358 119.326 119.914 -0.383 0.000 2.358 137 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 137 V C 2.425 178.225 176.094 -0.489 0.000 1.047 137 V CA 1.812 63.740 62.300 -0.620 0.000 1.035 137 V CB -0.313 30.997 31.823 -0.854 0.000 0.658 137 V HN 0.400 nan 8.190 nan 0.000 0.452 138 V N -0.729 119.004 119.914 -0.302 0.000 2.427 138 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 138 V C 2.143 178.186 176.094 -0.084 0.000 1.051 138 V CA 2.268 64.456 62.300 -0.186 0.000 1.048 138 V CB -0.688 31.106 31.823 -0.048 0.000 0.666 138 V HN 0.573 nan 8.190 nan 0.000 0.456 139 F N 1.486 121.339 119.950 -0.161 0.000 2.134 139 F HA -0.135 4.391 4.527 -0.000 0.000 0.299 139 F C 2.292 178.032 175.800 -0.099 0.000 1.097 139 F CA 1.395 59.334 58.000 -0.102 0.000 1.264 139 F CB -0.537 38.409 39.000 -0.089 0.000 1.001 139 F HN 0.084 nan 8.300 nan 0.000 0.479 140 A N 0.355 123.116 122.820 -0.098 0.000 1.940 140 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 140 A C 2.261 179.722 177.584 -0.205 0.000 1.176 140 A CA 1.796 53.742 52.037 -0.151 0.000 0.631 140 A CB -1.201 17.718 19.000 -0.135 0.000 0.814 140 A HN 0.490 nan 8.150 nan 0.000 0.446 141 L N -0.977 120.048 121.223 -0.330 0.000 2.291 141 L HA -0.043 4.297 4.340 -0.000 0.000 0.214 141 L C 2.418 179.265 176.870 -0.038 0.000 1.120 141 L CA 0.716 55.340 54.840 -0.359 0.000 0.799 141 L CB -0.239 41.219 42.059 -1.001 0.000 0.925 141 L HN 0.504 nan 8.230 nan 0.000 0.446 142 G N -1.373 107.385 108.800 -0.069 0.000 3.042 142 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.212 142 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.212 142 G C 1.542 176.458 174.900 0.026 0.000 1.166 142 G CA -0.203 44.894 45.100 -0.006 0.000 0.767 142 G HN 0.085 nan 8.290 nan 0.000 0.546 143 R N 0.804 121.240 120.500 -0.105 0.000 2.092 143 R HA 0.102 4.442 4.340 -0.000 0.000 0.231 143 R C 1.818 178.132 176.300 0.023 0.000 1.119 143 R CA 0.686 56.685 56.100 -0.169 0.000 0.970 143 R CB 0.015 30.195 30.300 -0.200 0.000 0.864 143 R HN 0.069 nan 8.270 nan 0.000 0.440 144 K N -0.334 120.133 120.400 0.113 0.000 2.410 144 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 144 K C -0.476 176.216 176.600 0.154 0.000 1.023 144 K CA -0.115 56.232 56.287 0.099 0.000 1.149 144 K CB 0.234 32.759 32.500 0.041 0.000 0.859 144 K HN 0.106 nan 8.250 nan 0.000 0.514 145 Y N 1.838 122.187 120.300 0.081 0.000 2.442 145 Y HA 0.016 4.566 4.550 -0.000 0.000 0.330 145 Y C 1.101 177.066 175.900 0.110 0.000 1.129 145 Y CA 0.045 58.187 58.100 0.070 0.000 1.365 145 Y CB 0.342 38.815 38.460 0.021 0.000 1.233 145 Y HN 0.263 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.132 119.070 0.103 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.088 56.048 0.066 0.000 1.023 146 H CB 0.000 29.778 29.762 0.026 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496