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 1f3u_1_C DATA FIRST_RESID 2 DATA SEQUENCE AERGELDLTG AKQNTGVWLV KVPKYLSQQW AKASGRGEVG KLRIAKTQGR DATA SEQUENCE TEVSFTLNED LANIHDIGGK PASVSAPREH PFVLQSVGGQ TLTVFTESSS DATA SEQUENCE DKLSLEGIVV QRAECRPA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 E N 2.899 123.098 120.200 -0.000 0.000 2.383 3 E HA 0.244 4.595 4.350 0.001 0.000 0.257 3 E C 0.613 177.211 176.600 -0.003 0.000 1.079 3 E CA -0.175 56.224 56.400 -0.002 0.000 0.934 3 E CB 0.157 29.855 29.700 -0.003 0.000 0.978 3 E HN 0.490 nan 8.360 nan 0.000 0.462 4 R N 3.547 124.046 120.500 -0.002 0.000 2.705 4 R HA 0.009 4.350 4.340 0.001 0.000 0.264 4 R C 1.014 177.310 176.300 -0.008 0.000 0.988 4 R CA 0.489 56.587 56.100 -0.003 0.000 1.103 4 R CB -0.068 30.231 30.300 -0.002 0.000 0.950 4 R HN 0.827 nan 8.270 nan 0.000 0.427 5 G N 0.463 109.257 108.800 -0.011 0.000 2.253 5 G HA2 -0.396 3.565 3.960 0.001 0.000 0.251 5 G HA3 -0.396 3.565 3.960 0.001 0.000 0.251 5 G C 0.056 174.941 174.900 -0.025 0.000 0.998 5 G CA 0.540 45.628 45.100 -0.020 0.000 0.621 5 G HN 0.867 nan 8.290 nan 0.000 0.524 6 E N 0.662 120.852 120.200 -0.016 0.000 2.223 6 E HA 0.455 4.806 4.350 0.001 0.000 0.282 6 E C 0.044 176.634 176.600 -0.016 0.000 1.046 6 E CA -0.872 55.518 56.400 -0.016 0.000 0.857 6 E CB 0.356 30.050 29.700 -0.009 0.000 1.055 6 E HN 0.274 nan 8.360 nan 0.000 0.409 7 L N 5.862 127.070 121.223 -0.025 0.000 2.385 7 L HA 0.134 4.475 4.340 0.001 0.000 0.285 7 L C -0.528 176.340 176.870 -0.003 0.000 1.125 7 L CA 0.024 54.850 54.840 -0.023 0.000 0.890 7 L CB 0.306 42.335 42.059 -0.050 0.000 1.251 7 L HN 0.527 nan 8.230 nan 0.000 0.445 8 D N 4.176 124.582 120.400 0.009 0.000 2.433 8 D HA -0.084 4.556 4.640 0.001 0.000 0.274 8 D C 0.776 177.088 176.300 0.020 0.000 1.344 8 D CA 0.561 54.570 54.000 0.015 0.000 0.989 8 D CB 0.353 41.165 40.800 0.020 0.000 1.116 8 D HN 0.579 nan 8.370 nan 0.000 0.533 9 L N 3.292 124.523 121.223 0.014 0.000 2.682 9 L HA 0.046 4.387 4.340 0.001 0.000 0.240 9 L C 2.248 179.129 176.870 0.019 0.000 1.178 9 L CA 0.129 54.979 54.840 0.017 0.000 0.970 9 L CB -0.986 41.079 42.059 0.010 0.000 1.179 9 L HN 0.470 nan 8.230 nan 0.000 0.435 10 T N -2.820 111.745 114.554 0.019 0.000 2.652 10 T HA -0.177 4.174 4.350 0.001 0.000 0.267 10 T C 2.089 176.801 174.700 0.021 0.000 1.039 10 T CA 1.292 63.403 62.100 0.018 0.000 1.153 10 T CB -0.796 68.082 68.868 0.016 0.000 0.863 10 T HN 0.399 nan 8.240 nan 0.000 0.428 11 G N 1.378 110.194 108.800 0.027 0.000 2.469 11 G HA2 -0.029 3.932 3.960 0.001 0.000 0.220 11 G HA3 -0.029 3.932 3.960 0.001 0.000 0.220 11 G C 1.829 176.748 174.900 0.031 0.000 1.136 11 G CA 1.053 46.171 45.100 0.030 0.000 0.759 11 G HN 0.857 nan 8.290 nan 0.000 0.562 12 A N -0.363 122.477 122.820 0.032 0.000 2.081 12 A HA 0.250 4.570 4.320 0.001 0.000 0.214 12 A C 2.293 179.891 177.584 0.024 0.000 1.158 12 A CA 1.178 53.234 52.037 0.031 0.000 0.724 12 A CB -0.039 18.980 19.000 0.032 0.000 0.826 12 A HN 0.162 nan 8.150 nan 0.000 0.463 13 K N 0.509 120.921 120.400 0.020 0.000 2.167 13 K HA -0.091 4.230 4.320 0.001 0.000 0.203 13 K C 1.720 178.329 176.600 0.016 0.000 1.052 13 K CA 1.445 57.742 56.287 0.016 0.000 0.956 13 K CB -0.235 32.273 32.500 0.013 0.000 0.735 13 K HN 0.877 nan 8.250 nan 0.000 0.451 14 Q N 0.122 119.933 119.800 0.017 0.000 2.246 14 Q HA 0.096 4.437 4.340 0.001 0.000 0.202 14 Q C -0.491 175.521 176.000 0.020 0.000 0.883 14 Q CA -0.152 55.660 55.803 0.016 0.000 0.952 14 Q CB -0.196 28.551 28.738 0.014 0.000 1.078 14 Q HN -0.009 nan 8.270 nan 0.000 0.493 15 N N 1.191 119.904 118.700 0.023 0.000 2.714 15 N HA -0.127 4.614 4.740 0.001 0.000 0.252 15 N C -1.242 174.288 175.510 0.033 0.000 1.014 15 N CA 1.179 54.246 53.050 0.028 0.000 0.735 15 N CB -1.042 37.460 38.487 0.026 0.000 0.924 15 N HN 0.386 nan 8.380 nan 0.000 0.540 16 T N -0.037 114.537 114.554 0.033 0.000 2.916 16 T HA 0.458 4.809 4.350 0.001 0.000 0.303 16 T C 1.022 175.753 174.700 0.052 0.000 1.025 16 T CA 0.283 62.405 62.100 0.037 0.000 1.142 16 T CB 1.255 70.141 68.868 0.030 0.000 0.947 16 T HN 0.415 nan 8.240 nan 0.000 0.544 17 G N 1.083 109.923 108.800 0.067 0.000 2.420 17 G HA2 0.669 4.630 3.960 0.001 0.000 0.331 17 G HA3 0.669 4.630 3.960 0.001 0.000 0.331 17 G C -0.508 174.472 174.900 0.133 0.000 1.168 17 G CA -0.741 44.420 45.100 0.102 0.000 0.936 17 G HN 0.843 nan 8.290 nan 0.000 0.479 18 V N -2.101 117.918 119.914 0.174 0.000 3.141 18 V HA 0.851 4.972 4.120 0.001 0.000 0.312 18 V C -1.475 174.865 176.094 0.410 0.000 1.157 18 V CA -1.604 60.826 62.300 0.218 0.000 1.041 18 V CB 1.970 33.867 31.823 0.123 0.000 1.071 18 V HN 0.636 nan 8.190 nan 0.000 0.441 19 W N 1.360 122.676 121.300 0.027 0.000 2.606 19 W HA 0.805 5.466 4.660 0.000 0.000 0.332 19 W C -0.672 175.860 176.519 0.022 0.000 1.052 19 W CA -1.024 56.345 57.345 0.040 0.000 1.223 19 W CB 1.756 31.263 29.460 0.079 0.000 1.383 19 W HN 0.649 nan 8.180 nan 0.000 0.524 20 L N 4.129 125.457 121.223 0.175 0.000 2.298 20 L HA 0.701 5.042 4.340 0.001 0.000 0.284 20 L C -1.175 175.723 176.870 0.047 0.000 1.013 20 L CA -0.658 54.230 54.840 0.080 0.000 0.824 20 L CB 0.936 43.008 42.059 0.020 0.000 1.221 20 L HN 0.120 nan 8.230 nan 0.000 0.418 21 V N 4.903 124.840 119.914 0.039 0.000 2.487 21 V HA 0.432 4.553 4.120 0.001 0.000 0.298 21 V C -0.133 175.898 176.094 -0.105 0.000 1.028 21 V CA -0.919 61.349 62.300 -0.053 0.000 0.860 21 V CB 1.670 33.482 31.823 -0.018 0.000 0.991 21 V HN 0.699 nan 8.190 nan 0.000 0.427 22 K N 3.661 123.963 120.400 -0.163 0.000 2.276 22 K HA 0.593 4.914 4.320 0.001 0.000 0.285 22 K C -1.089 175.377 176.600 -0.223 0.000 1.062 22 K CA -0.253 55.939 56.287 -0.159 0.000 0.918 22 K CB 1.103 33.520 32.500 -0.138 0.000 1.055 22 K HN 0.527 nan 8.250 nan 0.000 0.477 23 V N 6.572 126.347 119.914 -0.232 0.000 2.513 23 V HA 0.333 4.453 4.120 0.001 0.000 0.299 23 V C -2.158 173.703 176.094 -0.389 0.000 1.035 23 V CA -2.128 59.963 62.300 -0.349 0.000 0.889 23 V CB 1.370 32.949 31.823 -0.406 0.000 0.988 23 V HN 0.844 nan 8.190 nan 0.000 0.440 24 P HA 0.177 nan 4.420 nan 0.000 0.268 24 P C 0.479 177.445 177.300 -0.555 0.000 1.205 24 P CA -0.335 62.465 63.100 -0.499 0.000 0.771 24 P CB 0.768 32.017 31.700 -0.752 0.000 0.858 25 K N 2.759 122.963 120.400 -0.325 0.000 2.103 25 K HA -0.200 4.120 4.320 0.001 0.000 0.207 25 K C 1.831 178.285 176.600 -0.244 0.000 1.048 25 K CA 1.652 57.792 56.287 -0.245 0.000 0.930 25 K CB -0.991 31.443 32.500 -0.111 0.000 0.716 25 K HN 0.591 nan 8.250 nan 0.000 0.444 26 Y N -0.717 119.484 120.300 -0.165 0.000 2.224 26 Y HA -0.094 4.457 4.550 0.002 0.000 0.289 26 Y C 1.774 177.535 175.900 -0.233 0.000 1.146 26 Y CA 0.887 58.899 58.100 -0.147 0.000 1.182 26 Y CB -0.921 37.489 38.460 -0.083 0.000 0.983 26 Y HN 0.008 nan 8.280 nan 0.000 0.524 27 L N 1.453 122.176 121.223 -0.834 0.000 2.027 27 L HA -0.122 4.219 4.340 0.001 0.000 0.206 27 L C 2.642 178.881 176.870 -1.053 0.000 1.074 27 L CA 2.223 56.561 54.840 -0.836 0.000 0.745 27 L CB -1.305 40.052 42.059 -1.169 0.000 0.898 27 L HN 0.521 nan 8.230 nan 0.000 0.433 28 S N -1.711 113.371 115.700 -1.030 0.000 2.442 28 S HA -0.230 4.241 4.470 0.001 0.000 0.236 28 S C 1.844 176.257 174.600 -0.311 0.000 1.007 28 S CA 1.079 58.791 58.200 -0.814 0.000 0.965 28 S CB -0.620 62.280 63.200 -0.499 0.000 0.773 28 S HN 0.645 nan 8.310 nan 0.000 0.504 29 Q N 0.860 120.516 119.800 -0.241 0.000 2.172 29 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 29 Q C 2.491 178.478 176.000 -0.022 0.000 0.964 29 Q CA 1.380 57.134 55.803 -0.081 0.000 0.855 29 Q CB -0.187 28.525 28.738 -0.044 0.000 0.918 29 Q HN 0.773 nan 8.270 nan 0.000 0.444 30 Q N -0.652 119.120 119.800 -0.047 0.000 2.083 30 Q HA -0.148 4.193 4.340 0.001 0.000 0.198 30 Q C 1.721 177.834 176.000 0.189 0.000 0.969 30 Q CA 0.850 56.688 55.803 0.059 0.000 0.838 30 Q CB -0.101 28.685 28.738 0.079 0.000 0.900 30 Q HN 0.442 nan 8.270 nan 0.000 0.436 31 W N 1.132 122.430 121.300 -0.004 0.000 2.325 31 W HA -0.093 4.568 4.660 0.001 0.000 0.299 31 W C 2.423 178.936 176.519 -0.011 0.000 1.215 31 W CA 0.896 58.234 57.345 -0.011 0.000 1.244 31 W CB -1.020 28.404 29.460 -0.060 0.000 1.140 31 W HN 0.211 nan 8.180 nan 0.000 0.523 32 A N 0.229 123.174 122.820 0.208 0.000 2.024 32 A HA -0.201 4.120 4.320 0.001 0.000 0.220 32 A C 1.897 179.533 177.584 0.087 0.000 1.164 32 A CA 1.564 53.670 52.037 0.114 0.000 0.643 32 A CB -0.645 18.395 19.000 0.066 0.000 0.806 32 A HN 0.323 nan 8.150 nan 0.000 0.451 33 K N 0.027 120.484 120.400 0.094 0.000 2.505 33 K HA 0.312 4.633 4.320 0.001 0.000 0.192 33 K C 0.586 177.228 176.600 0.069 0.000 1.025 33 K CA 0.126 56.455 56.287 0.070 0.000 1.086 33 K CB -0.111 32.426 32.500 0.063 0.000 0.840 33 K HN 0.476 nan 8.250 nan 0.000 0.514 34 A N 1.413 124.280 122.820 0.080 0.000 2.445 34 A HA 0.242 4.563 4.320 0.001 0.000 0.242 34 A C 0.634 178.237 177.584 0.033 0.000 1.075 34 A CA -0.034 52.036 52.037 0.055 0.000 0.777 34 A CB 0.336 19.361 19.000 0.041 0.000 1.013 34 A HN 0.308 nan 8.150 nan 0.000 0.493 35 S N 0.772 116.485 115.700 0.022 0.000 3.952 35 S HA 0.822 5.292 4.470 0.001 0.000 0.293 35 S C 1.166 175.769 174.600 0.005 0.000 1.090 35 S CA 0.464 58.672 58.200 0.014 0.000 1.264 35 S CB -0.121 63.089 63.200 0.017 0.000 1.393 35 S HN 2.519 nan 8.310 nan 0.000 0.757 36 G N 1.883 110.685 108.800 0.004 0.000 2.698 36 G HA2 -0.357 3.604 3.960 0.001 0.000 0.337 36 G HA3 -0.357 3.604 3.960 0.001 0.000 0.337 36 G C 0.479 175.375 174.900 -0.007 0.000 1.286 36 G CA 1.118 46.217 45.100 -0.001 0.000 1.000 36 G HN 0.840 nan 8.290 nan 0.000 0.547 37 R N 1.783 122.276 120.500 -0.012 0.000 2.310 37 R HA 0.430 4.771 4.340 0.001 0.000 0.202 37 R C 1.927 178.210 176.300 -0.028 0.000 0.933 37 R CA 1.548 57.636 56.100 -0.020 0.000 1.054 37 R CB -0.100 30.186 30.300 -0.023 0.000 0.985 37 R HN 1.944 nan 8.270 nan 0.000 0.489 38 G N 0.566 109.351 108.800 -0.025 0.000 2.141 38 G HA2 -0.289 3.671 3.960 0.001 0.000 0.242 38 G HA3 -0.289 3.671 3.960 0.001 0.000 0.242 38 G C -0.451 174.414 174.900 -0.058 0.000 0.982 38 G CA -0.240 44.839 45.100 -0.036 0.000 0.662 38 G HN 0.406 nan 8.290 nan 0.000 0.527 39 E N -0.233 119.940 120.200 -0.045 0.000 2.373 39 E HA 0.420 4.770 4.350 0.001 0.000 0.267 39 E C 1.382 177.959 176.600 -0.039 0.000 1.032 39 E CA 0.167 56.535 56.400 -0.054 0.000 0.889 39 E CB 1.662 31.341 29.700 -0.034 0.000 0.984 39 E HN 0.750 nan 8.360 nan 0.000 0.425 40 V N -0.657 119.221 119.914 -0.060 0.000 3.562 40 V HA 0.510 4.631 4.120 0.001 0.000 0.270 40 V C 0.631 176.820 176.094 0.158 0.000 1.418 40 V CA 0.617 62.926 62.300 0.014 0.000 1.033 40 V CB 0.429 32.110 31.823 -0.238 0.000 0.820 40 V HN 0.769 nan 8.190 nan 0.000 0.441 41 G N -0.003 108.858 108.800 0.102 0.000 2.399 41 G HA2 0.397 4.358 3.960 0.001 0.000 0.256 41 G HA3 0.397 4.358 3.960 0.001 0.000 0.256 41 G C -1.997 172.872 174.900 -0.053 0.000 1.236 41 G CA -0.633 44.461 45.100 -0.011 0.000 0.914 41 G HN 0.117 nan 8.290 nan 0.000 0.482 42 K N -0.189 120.062 120.400 -0.250 0.000 2.427 42 K HA 0.618 4.939 4.320 0.001 0.000 0.252 42 K C -1.554 174.979 176.600 -0.112 0.000 0.931 42 K CA -0.733 55.469 56.287 -0.142 0.000 0.793 42 K CB 2.525 34.937 32.500 -0.148 0.000 1.211 42 K HN 0.498 nan 8.250 nan 0.000 0.426 43 L N 2.745 123.960 121.223 -0.013 0.000 2.272 43 L HA 0.447 4.788 4.340 0.001 0.000 0.289 43 L C -0.330 176.476 176.870 -0.105 0.000 1.032 43 L CA -0.174 54.648 54.840 -0.029 0.000 0.810 43 L CB 0.930 42.945 42.059 -0.073 0.000 1.205 43 L HN 0.544 nan 8.230 nan 0.000 0.422 44 R N 5.442 125.870 120.500 -0.120 0.000 2.445 44 R HA 0.688 5.029 4.340 0.001 0.000 0.308 44 R C -1.438 174.815 176.300 -0.079 0.000 0.961 44 R CA -0.515 55.530 56.100 -0.091 0.000 0.862 44 R CB 1.015 31.270 30.300 -0.075 0.000 1.144 44 R HN 0.766 nan 8.270 nan 0.000 0.447 45 I N 3.912 124.456 120.570 -0.044 0.000 2.448 45 I HA 0.383 4.554 4.170 0.001 0.000 0.281 45 I C -0.588 175.531 176.117 0.003 0.000 1.027 45 I CA -0.731 60.568 61.300 -0.003 0.000 1.111 45 I CB 1.955 39.972 38.000 0.029 0.000 1.236 45 I HN 0.668 nan 8.210 nan 0.000 0.452 46 A N 7.227 130.052 122.820 0.009 0.000 2.288 46 A HA 0.741 5.062 4.320 0.001 0.000 0.320 46 A C -0.533 177.062 177.584 0.019 0.000 1.217 46 A CA -0.585 51.457 52.037 0.009 0.000 0.840 46 A CB 0.758 19.761 19.000 0.005 0.000 1.179 46 A HN 0.676 nan 8.150 nan 0.000 0.504 47 K N 1.123 121.533 120.400 0.017 0.000 2.318 47 K HA 0.747 5.068 4.320 0.001 0.000 0.249 47 K C -0.505 176.104 176.600 0.015 0.000 0.942 47 K CA -0.588 55.711 56.287 0.020 0.000 0.808 47 K CB 2.378 34.892 32.500 0.024 0.000 1.189 47 K HN 0.825 nan 8.250 nan 0.000 0.428 48 T N -1.943 112.620 114.554 0.016 0.000 2.841 48 T HA 0.231 4.582 4.350 0.001 0.000 0.296 48 T C -0.641 174.067 174.700 0.014 0.000 1.166 48 T CA -1.068 61.040 62.100 0.013 0.000 1.007 48 T CB 1.464 70.339 68.868 0.012 0.000 1.253 48 T HN 0.206 nan 8.240 nan 0.000 0.511 49 Q N 0.424 120.231 119.800 0.011 0.000 2.289 49 Q HA 0.414 4.755 4.340 0.001 0.000 0.273 49 Q C 1.473 177.480 176.000 0.012 0.000 1.029 49 Q CA 1.897 57.707 55.803 0.011 0.000 0.896 49 Q CB 0.512 29.256 28.738 0.009 0.000 1.182 49 Q HN 1.374 nan 8.270 nan 0.000 0.385 50 G N 3.334 112.142 108.800 0.013 0.000 2.268 50 G HA2 -0.264 3.697 3.960 0.001 0.000 0.240 50 G HA3 -0.264 3.697 3.960 0.001 0.000 0.240 50 G C 0.319 175.228 174.900 0.015 0.000 1.010 50 G CA 0.353 45.460 45.100 0.012 0.000 0.618 50 G HN 0.529 nan 8.290 nan 0.000 0.516 51 R N 0.385 120.895 120.500 0.017 0.000 2.651 51 R HA 0.604 4.944 4.340 0.001 0.000 0.278 51 R C -1.478 174.837 176.300 0.025 0.000 1.010 51 R CA -0.137 55.975 56.100 0.020 0.000 0.896 51 R CB 1.584 31.896 30.300 0.020 0.000 1.211 51 R HN 0.129 nan 8.270 nan 0.000 0.456 52 T N 2.778 117.351 114.554 0.030 0.000 2.848 52 T HA 0.334 4.685 4.350 0.001 0.000 0.285 52 T C -1.107 173.620 174.700 0.046 0.000 0.995 52 T CA -0.631 61.492 62.100 0.039 0.000 0.970 52 T CB 1.640 70.536 68.868 0.046 0.000 0.976 52 T HN 0.469 nan 8.240 nan 0.000 0.441 53 E N 1.957 122.183 120.200 0.044 0.000 2.191 53 E HA 0.562 4.913 4.350 0.001 0.000 0.263 53 E C -1.085 175.540 176.600 0.042 0.000 0.881 53 E CA -0.676 55.753 56.400 0.048 0.000 0.757 53 E CB 1.986 31.707 29.700 0.036 0.000 1.147 53 E HN 0.262 nan 8.360 nan 0.000 0.414 54 V N 2.496 122.442 119.914 0.054 0.000 2.555 54 V HA 0.579 4.700 4.120 0.001 0.000 0.302 54 V C -0.205 175.834 176.094 -0.092 0.000 1.038 54 V CA -0.477 61.809 62.300 -0.023 0.000 0.887 54 V CB 1.662 33.508 31.823 0.039 0.000 0.991 54 V HN 0.814 nan 8.190 nan 0.000 0.434 55 S N 3.755 119.325 115.700 -0.217 0.000 2.596 55 S HA 0.808 5.279 4.470 0.001 0.000 0.270 55 S C -1.350 173.195 174.600 -0.091 0.000 1.155 55 S CA -0.691 57.452 58.200 -0.094 0.000 0.827 55 S CB 2.158 65.388 63.200 0.050 0.000 1.130 55 S HN 0.726 nan 8.310 nan 0.000 0.467 56 F N 0.942 120.929 119.950 0.063 0.000 2.540 56 F HA 0.762 5.290 4.527 0.001 0.000 0.317 56 F C -0.918 175.035 175.800 0.256 0.000 1.104 56 F CA 0.002 58.093 58.000 0.151 0.000 0.913 56 F CB 2.260 41.472 39.000 0.353 0.000 1.170 56 F HN 0.754 nan 8.300 nan 0.000 0.450 57 T N 6.686 120.672 114.554 -0.946 0.000 2.881 57 T HA 0.464 4.815 4.350 0.001 0.000 0.290 57 T C -0.425 173.774 174.700 -0.835 0.000 1.000 57 T CA -0.577 61.187 62.100 -0.561 0.000 0.978 57 T CB 1.491 70.210 68.868 -0.249 0.000 0.997 57 T HN 0.537 nan 8.240 nan 0.000 0.443 58 L N 3.519 124.578 121.223 -0.273 0.000 2.467 58 L HA 0.286 4.627 4.340 0.001 0.000 0.270 58 L C 1.068 177.916 176.870 -0.038 0.000 1.205 58 L CA -0.707 54.130 54.840 -0.005 0.000 0.828 58 L CB 0.412 42.618 42.059 0.245 0.000 1.101 58 L HN 0.737 nan 8.230 nan 0.000 0.479 59 N N 0.548 119.258 118.700 0.017 0.000 2.327 59 N HA 0.035 4.776 4.740 0.001 0.000 0.257 59 N C 0.441 175.969 175.510 0.029 0.000 1.281 59 N CA -0.425 52.626 53.050 0.002 0.000 0.942 59 N CB 0.324 38.817 38.487 0.009 0.000 1.199 59 N HN 0.524 nan 8.380 nan 0.000 0.532 60 E N -0.507 119.705 120.200 0.020 0.000 2.012 60 E HA -0.225 4.126 4.350 0.001 0.000 0.197 60 E C 0.817 177.444 176.600 0.045 0.000 1.007 60 E CA 1.906 58.324 56.400 0.031 0.000 0.816 60 E CB -0.256 29.457 29.700 0.022 0.000 0.762 60 E HN 0.615 nan 8.360 nan 0.000 0.451 61 D N 0.555 120.979 120.400 0.040 0.000 2.149 61 D HA -0.184 4.457 4.640 0.001 0.000 0.194 61 D C 1.955 178.287 176.300 0.054 0.000 1.001 61 D CA 0.995 55.022 54.000 0.045 0.000 0.849 61 D CB -0.205 40.618 40.800 0.037 0.000 0.939 61 D HN 0.144 nan 8.370 nan 0.000 0.449 62 L N -0.023 121.240 121.223 0.067 0.000 2.131 62 L HA 0.043 4.384 4.340 0.001 0.000 0.206 62 L C 2.323 179.228 176.870 0.057 0.000 1.087 62 L CA 0.745 55.634 54.840 0.082 0.000 0.767 62 L CB -0.309 41.838 42.059 0.146 0.000 0.917 62 L HN 0.011 nan 8.230 nan 0.000 0.441 63 A N -0.437 122.423 122.820 0.066 0.000 2.067 63 A HA -0.108 4.213 4.320 0.001 0.000 0.219 63 A C 1.375 178.975 177.584 0.026 0.000 1.158 63 A CA 1.109 53.178 52.037 0.052 0.000 0.661 63 A CB -0.292 18.752 19.000 0.073 0.000 0.801 63 A HN 0.395 nan 8.150 nan 0.000 0.452 64 N N 0.056 118.791 118.700 0.059 0.000 2.453 64 N HA 0.307 5.048 4.740 0.001 0.000 0.270 64 N C -0.973 174.620 175.510 0.138 0.000 1.195 64 N CA 0.184 53.328 53.050 0.156 0.000 0.902 64 N CB 0.475 39.043 38.487 0.134 0.000 1.186 64 N HN 0.382 nan 8.380 nan 0.000 0.510 65 I N 1.106 121.636 120.570 -0.068 0.000 2.411 65 I HA 0.236 4.406 4.170 0.001 0.000 0.284 65 I C -0.818 175.169 176.117 -0.217 0.000 1.012 65 I CA -0.523 60.763 61.300 -0.023 0.000 1.119 65 I CB 0.819 38.813 38.000 -0.010 0.000 1.261 65 I HN 0.025 nan 8.210 nan 0.000 0.448 66 H N 3.229 122.317 119.070 0.031 0.000 2.797 66 H HA 0.513 5.070 4.556 0.001 0.000 0.372 66 H C -1.031 174.308 175.328 0.020 0.000 1.168 66 H CA -0.848 55.214 56.048 0.024 0.000 1.163 66 H CB 1.475 31.247 29.762 0.017 0.000 1.778 66 H HN 0.361 nan 8.280 nan 0.000 0.551 67 D N 0.545 121.027 120.400 0.136 0.000 2.440 67 D HA 0.249 4.890 4.640 0.001 0.000 0.258 67 D C 0.587 176.929 176.300 0.070 0.000 1.092 67 D CA -0.629 53.419 54.000 0.080 0.000 1.016 67 D CB 1.476 42.306 40.800 0.051 0.000 1.141 67 D HN 0.413 nan 8.370 nan 0.000 0.552 68 I N 0.967 121.564 120.570 0.044 0.000 3.396 68 I HA -0.214 3.956 4.170 0.001 0.000 0.356 68 I C 1.690 177.823 176.117 0.026 0.000 1.198 68 I CA 1.191 62.509 61.300 0.029 0.000 1.512 68 I CB -0.707 37.306 38.000 0.021 0.000 1.283 68 I HN 0.799 nan 8.210 nan 0.000 0.480 69 G N 4.249 113.058 108.800 0.014 0.000 2.234 69 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 69 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 69 G C 1.037 175.939 174.900 0.002 0.000 0.987 69 G CA 0.579 45.682 45.100 0.004 0.000 0.625 69 G HN 1.017 nan 8.290 nan 0.000 0.532 70 G N 0.955 109.773 108.800 0.031 0.000 2.513 70 G HA2 -0.182 3.778 3.960 0.001 0.000 0.219 70 G HA3 -0.182 3.778 3.960 0.001 0.000 0.219 70 G C 0.957 175.781 174.900 -0.126 0.000 1.160 70 G CA 1.221 46.360 45.100 0.065 0.000 0.767 70 G HN 0.591 nan 8.290 nan 0.000 0.571 71 K N 2.046 122.309 120.400 -0.228 0.000 2.472 71 K HA -0.033 4.288 4.320 0.001 0.000 0.269 71 K C -1.698 174.763 176.600 -0.231 0.000 1.056 71 K CA -0.327 55.762 56.287 -0.331 0.000 1.158 71 K CB 0.314 32.710 32.500 -0.173 0.000 0.821 71 K HN 0.267 nan 8.250 nan 0.000 0.486 72 P HA 0.032 nan 4.420 nan 0.000 0.270 72 P C -0.065 177.192 177.300 -0.072 0.000 1.223 72 P CA -0.115 62.917 63.100 -0.113 0.000 0.785 72 P CB 0.900 32.553 31.700 -0.078 0.000 0.923 73 A N 2.166 124.961 122.820 -0.042 0.000 1.901 73 A HA 0.055 4.376 4.320 0.001 0.000 0.210 73 A C 1.191 178.761 177.584 -0.024 0.000 1.208 73 A CA 1.046 53.065 52.037 -0.031 0.000 0.644 73 A CB -0.729 18.257 19.000 -0.022 0.000 0.863 73 A HN 0.636 nan 8.150 nan 0.000 0.454 74 S N 0.780 116.469 115.700 -0.018 0.000 2.426 74 S HA 0.494 4.965 4.470 0.001 0.000 0.236 74 S C -0.212 174.383 174.600 -0.007 0.000 1.368 74 S CA -0.223 57.970 58.200 -0.012 0.000 1.154 74 S CB 0.080 63.275 63.200 -0.008 0.000 1.037 74 S HN 1.080 nan 8.310 nan 0.000 0.481 75 V N 0.557 120.465 119.914 -0.010 0.000 2.763 75 V HA 0.782 4.902 4.120 0.001 0.000 0.306 75 V C 0.544 176.642 176.094 0.005 0.000 1.059 75 V CA 0.933 63.232 62.300 -0.001 0.000 1.138 75 V CB 0.100 31.920 31.823 -0.005 0.000 0.940 75 V HN 1.123 nan 8.190 nan 0.000 0.489 76 S N 3.196 118.905 115.700 0.014 0.000 6.462 76 S HA 0.780 5.251 4.470 0.001 0.000 0.096 76 S C 0.630 175.239 174.600 0.014 0.000 1.299 76 S CA 0.236 58.442 58.200 0.011 0.000 1.233 76 S CB -0.326 62.878 63.200 0.006 0.000 1.853 76 S HN 2.021 nan 8.310 nan 0.000 0.591 77 A N 1.556 124.384 122.820 0.014 0.000 2.325 77 A HA 0.757 5.078 4.320 0.001 0.000 0.333 77 A C -2.870 174.727 177.584 0.021 0.000 1.155 77 A CA -1.238 50.807 52.037 0.012 0.000 0.814 77 A CB 0.274 19.276 19.000 0.002 0.000 1.206 77 A HN 0.259 nan 8.150 nan 0.000 0.482 78 P HA 0.356 nan 4.420 nan 0.000 0.225 78 P C -0.714 176.599 177.300 0.022 0.000 1.830 78 P CA -0.506 62.613 63.100 0.031 0.000 1.051 78 P CB -0.086 31.623 31.700 0.016 0.000 1.929 79 R N 1.455 121.964 120.500 0.015 0.000 2.820 79 R HA -0.177 4.164 4.340 0.001 0.000 0.244 79 R C 0.507 176.774 176.300 -0.055 0.000 0.843 79 R CA 0.783 56.854 56.100 -0.048 0.000 1.065 79 R CB -0.064 30.174 30.300 -0.103 0.000 0.915 79 R HN 0.475 nan 8.270 nan 0.000 0.407 80 E N 3.525 123.684 120.200 -0.068 0.000 2.081 80 E HA 0.029 4.380 4.350 0.001 0.000 0.281 80 E C -0.679 175.922 176.600 0.002 0.000 0.986 80 E CA -0.500 55.900 56.400 0.000 0.000 0.796 80 E CB 0.538 30.241 29.700 0.006 0.000 1.085 80 E HN 0.466 nan 8.360 nan 0.000 0.398 81 H N 6.505 125.707 119.070 0.220 0.000 2.846 81 H HA 0.167 4.724 4.556 0.001 0.000 0.278 81 H C -2.030 173.507 175.328 0.349 0.000 1.117 81 H CA -1.807 54.424 56.048 0.304 0.000 1.406 81 H CB 0.628 30.647 29.762 0.429 0.000 1.445 81 H HN 0.406 nan 8.280 nan 0.000 0.469 82 P HA 0.064 nan 4.420 nan 0.000 0.275 82 P C -0.532 177.073 177.300 0.508 0.000 1.228 82 P CA -0.216 63.083 63.100 0.331 0.000 0.786 82 P CB 0.802 32.617 31.700 0.192 0.000 0.927 83 F N 0.943 120.982 119.950 0.148 0.000 2.421 83 F HA 0.263 4.790 4.527 0.001 0.000 0.337 83 F C 0.428 176.274 175.800 0.077 0.000 1.105 83 F CA -1.184 56.894 58.000 0.129 0.000 1.049 83 F CB 1.433 40.533 39.000 0.166 0.000 1.139 83 F HN -0.030 nan 8.300 nan 0.000 0.479 84 V N 5.547 125.559 119.914 0.162 0.000 2.328 84 V HA 0.292 4.413 4.120 0.001 0.000 0.278 84 V C 0.083 176.204 176.094 0.045 0.000 1.021 84 V CA -0.772 61.579 62.300 0.085 0.000 0.838 84 V CB 1.048 32.892 31.823 0.035 0.000 0.999 84 V HN 0.473 nan 8.190 nan 0.000 0.447 85 L N 5.815 127.065 121.223 0.044 0.000 2.380 85 L HA 0.426 4.767 4.340 0.001 0.000 0.273 85 L C 0.169 177.014 176.870 -0.041 0.000 1.138 85 L CA 0.058 54.887 54.840 -0.019 0.000 0.832 85 L CB 0.495 42.536 42.059 -0.030 0.000 1.124 85 L HN 0.666 nan 8.230 nan 0.000 0.454 86 Q N 1.436 121.191 119.800 -0.074 0.000 2.451 86 Q HA 0.459 4.800 4.340 0.001 0.000 0.281 86 Q C -1.150 174.806 176.000 -0.075 0.000 1.099 86 Q CA -0.808 54.957 55.803 -0.062 0.000 0.806 86 Q CB 2.324 31.026 28.738 -0.059 0.000 1.419 86 Q HN 0.514 nan 8.270 nan 0.000 0.427 87 S N 0.300 115.967 115.700 -0.055 0.000 2.586 87 S HA 0.209 4.680 4.470 0.001 0.000 0.274 87 S C -0.038 174.531 174.600 -0.051 0.000 1.281 87 S CA -0.503 57.665 58.200 -0.054 0.000 1.035 87 S CB 1.375 64.553 63.200 -0.037 0.000 0.962 87 S HN 0.479 nan 8.310 nan 0.000 0.512 88 V N 4.142 124.026 119.914 -0.051 0.000 3.121 88 V HA 0.320 4.441 4.120 0.001 0.000 0.344 88 V C 1.381 177.459 176.094 -0.027 0.000 1.390 88 V CA 0.629 62.905 62.300 -0.041 0.000 1.177 88 V CB -0.517 31.279 31.823 -0.046 0.000 1.163 88 V HN 0.970 nan 8.190 nan 0.000 0.484 89 G N 1.100 109.885 108.800 -0.026 0.000 2.453 89 G HA2 -0.160 3.801 3.960 0.001 0.000 0.215 89 G HA3 -0.160 3.801 3.960 0.001 0.000 0.215 89 G C 1.493 176.385 174.900 -0.012 0.000 1.201 89 G CA 0.730 45.819 45.100 -0.018 0.000 0.784 89 G HN 0.788 nan 8.290 nan 0.000 0.545 90 G N -0.042 108.751 108.800 -0.013 0.000 2.621 90 G HA2 0.191 4.151 3.960 0.001 0.000 0.215 90 G HA3 0.191 4.151 3.960 0.001 0.000 0.215 90 G C 0.599 175.495 174.900 -0.006 0.000 1.127 90 G CA 1.357 46.452 45.100 -0.009 0.000 0.747 90 G HN 0.828 nan 8.290 nan 0.000 0.561 91 Q N -2.920 116.877 119.800 -0.006 0.000 2.874 91 Q HA 0.383 4.724 4.340 0.001 0.000 0.303 91 Q C -1.816 174.184 176.000 0.000 0.000 0.876 91 Q CA -0.900 54.902 55.803 -0.001 0.000 0.765 91 Q CB 0.298 29.036 28.738 0.000 0.000 1.478 91 Q HN -0.057 nan 8.270 nan 0.000 0.434 92 T N 1.705 116.263 114.554 0.006 0.000 2.786 92 T HA 0.586 4.937 4.350 0.001 0.000 0.283 92 T C -0.640 174.072 174.700 0.019 0.000 0.992 92 T CA -0.526 61.581 62.100 0.011 0.000 0.954 92 T CB 0.364 69.240 68.868 0.013 0.000 0.934 92 T HN 0.325 nan 8.240 nan 0.000 0.440 93 L N 3.744 124.980 121.223 0.021 0.000 2.329 93 L HA 0.768 5.108 4.340 0.001 0.000 0.279 93 L C 0.610 177.507 176.870 0.045 0.000 1.014 93 L CA -0.893 53.966 54.840 0.032 0.000 0.814 93 L CB 1.884 43.956 42.059 0.021 0.000 1.257 93 L HN 0.691 nan 8.230 nan 0.000 0.424 94 T N -0.447 114.147 114.554 0.066 0.000 2.906 94 T HA 0.724 5.075 4.350 0.001 0.000 0.295 94 T C -0.745 174.015 174.700 0.101 0.000 1.075 94 T CA -0.721 61.428 62.100 0.082 0.000 1.005 94 T CB 2.115 71.038 68.868 0.093 0.000 1.136 94 T HN 0.168 nan 8.240 nan 0.000 0.498 95 V N 2.980 122.948 119.914 0.090 0.000 2.459 95 V HA 0.731 4.851 4.120 0.001 0.000 0.295 95 V C -0.671 175.495 176.094 0.121 0.000 1.029 95 V CA -0.870 61.460 62.300 0.049 0.000 0.874 95 V CB 0.704 32.532 31.823 0.009 0.000 0.985 95 V HN 0.926 nan 8.190 nan 0.000 0.438 96 F N 2.245 122.201 119.950 0.010 0.000 2.551 96 F HA 0.907 5.435 4.527 0.001 0.000 0.316 96 F C -0.022 175.782 175.800 0.006 0.000 1.089 96 F CA -0.644 57.360 58.000 0.007 0.000 0.915 96 F CB 1.733 40.736 39.000 0.006 0.000 1.186 96 F HN 0.498 nan 8.300 nan 0.000 0.456 97 T N -0.351 114.281 114.554 0.130 0.000 2.932 97 T HA 0.556 4.907 4.350 0.001 0.000 0.289 97 T C -1.189 173.593 174.700 0.137 0.000 1.039 97 T CA -0.724 61.392 62.100 0.027 0.000 1.024 97 T CB 2.009 70.882 68.868 0.008 0.000 1.090 97 T HN 0.933 nan 8.240 nan 0.000 0.496 98 E N 1.643 121.889 120.200 0.076 0.000 2.279 98 E HA 0.437 4.788 4.350 0.001 0.000 0.252 98 E C -0.079 176.547 176.600 0.043 0.000 0.894 98 E CA -0.685 55.770 56.400 0.092 0.000 0.785 98 E CB 1.152 30.922 29.700 0.118 0.000 1.237 98 E HN 0.846 nan 8.360 nan 0.000 0.418 99 S N 2.206 117.929 115.700 0.038 0.000 2.617 99 S HA 0.035 4.506 4.470 0.001 0.000 0.259 99 S C 1.265 175.877 174.600 0.019 0.000 1.301 99 S CA 0.060 58.273 58.200 0.022 0.000 0.984 99 S CB 1.340 64.552 63.200 0.020 0.000 0.954 99 S HN 0.570 nan 8.310 nan 0.000 0.572 100 S N 0.105 115.812 115.700 0.012 0.000 2.481 100 S HA -0.087 4.384 4.470 0.001 0.000 0.231 100 S C 1.795 176.402 174.600 0.011 0.000 0.996 100 S CA 0.650 58.857 58.200 0.010 0.000 0.942 100 S CB -0.926 62.278 63.200 0.006 0.000 0.768 100 S HN 0.988 nan 8.310 nan 0.000 0.520 101 S N 1.156 116.863 115.700 0.012 0.000 2.470 101 S HA 0.111 4.582 4.470 0.001 0.000 0.225 101 S C 0.194 174.802 174.600 0.014 0.000 1.006 101 S CA 0.708 58.915 58.200 0.011 0.000 0.934 101 S CB -0.348 62.858 63.200 0.010 0.000 0.778 101 S HN 0.471 nan 8.310 nan 0.000 0.517 102 D N -0.754 119.657 120.400 0.020 0.000 2.967 102 D HA -0.063 4.578 4.640 0.001 0.000 0.201 102 D C -0.242 176.075 176.300 0.028 0.000 0.953 102 D CA 0.420 54.435 54.000 0.024 0.000 0.980 102 D CB -1.141 39.670 40.800 0.019 0.000 1.039 102 D HN 0.472 nan 8.370 nan 0.000 0.456 103 K N 1.085 121.503 120.400 0.029 0.000 2.218 103 K HA 0.556 4.877 4.320 0.001 0.000 0.276 103 K C -0.559 176.071 176.600 0.051 0.000 1.022 103 K CA -0.308 55.998 56.287 0.031 0.000 0.946 103 K CB 0.707 33.222 32.500 0.025 0.000 1.000 103 K HN 0.072 nan 8.250 nan 0.000 0.468 104 L N 2.879 124.132 121.223 0.049 0.000 2.317 104 L HA 0.383 4.724 4.340 0.001 0.000 0.281 104 L C -0.701 176.210 176.870 0.068 0.000 1.024 104 L CA -0.430 54.456 54.840 0.077 0.000 0.810 104 L CB 1.873 43.955 42.059 0.037 0.000 1.240 104 L HN 0.800 nan 8.230 nan 0.000 0.427 105 S N 2.863 118.629 115.700 0.110 0.000 2.543 105 S HA 0.476 4.947 4.470 0.001 0.000 0.273 105 S C -0.906 173.770 174.600 0.126 0.000 1.152 105 S CA -0.890 57.363 58.200 0.087 0.000 0.910 105 S CB 1.213 64.450 63.200 0.061 0.000 1.105 105 S HN 0.453 nan 8.310 nan 0.000 0.465 106 L N 2.721 124.002 121.223 0.097 0.000 2.375 106 L HA 0.306 4.647 4.340 0.001 0.000 0.276 106 L C 1.336 178.253 176.870 0.078 0.000 1.162 106 L CA -0.152 54.755 54.840 0.111 0.000 0.991 106 L CB -0.100 42.006 42.059 0.078 0.000 1.315 106 L HN 0.880 nan 8.230 nan 0.000 0.431 107 E N 1.706 121.951 120.200 0.076 0.000 2.338 107 E HA 0.028 4.379 4.350 0.001 0.000 0.197 107 E C 0.869 177.496 176.600 0.045 0.000 1.007 107 E CA 0.414 56.843 56.400 0.049 0.000 0.849 107 E CB 0.333 30.054 29.700 0.035 0.000 0.774 107 E HN 0.755 nan 8.360 nan 0.000 0.506 108 G N 0.175 109.008 108.800 0.055 0.000 2.519 108 G HA2 0.367 4.328 3.960 0.001 0.000 0.292 108 G HA3 0.367 4.328 3.960 0.001 0.000 0.292 108 G C -1.989 172.948 174.900 0.062 0.000 1.507 108 G CA -0.952 44.181 45.100 0.055 0.000 0.806 108 G HN 0.035 nan 8.290 nan 0.000 0.523 109 I N 0.994 121.601 120.570 0.061 0.000 2.377 109 I HA 0.581 4.751 4.170 0.001 0.000 0.293 109 I C 0.150 176.307 176.117 0.066 0.000 0.987 109 I CA -0.879 60.455 61.300 0.058 0.000 1.185 109 I CB 1.812 39.841 38.000 0.048 0.000 1.341 109 I HN 0.335 nan 8.210 nan 0.000 0.455 110 V N 8.535 128.482 119.914 0.056 0.000 2.409 110 V HA -0.006 4.114 4.120 0.001 0.000 0.270 110 V C 1.203 177.316 176.094 0.032 0.000 1.019 110 V CA 0.600 62.932 62.300 0.054 0.000 1.066 110 V CB 0.484 32.325 31.823 0.029 0.000 1.021 110 V HN 0.742 nan 8.190 nan 0.000 0.476 111 V N 1.878 121.825 119.914 0.054 0.000 3.590 111 V HA 0.295 4.416 4.120 0.001 0.000 0.265 111 V C 0.378 176.408 176.094 -0.106 0.000 1.239 111 V CA 0.479 62.789 62.300 0.017 0.000 1.117 111 V CB 0.050 31.928 31.823 0.091 0.000 0.818 111 V HN 0.762 nan 8.190 nan 0.000 0.451 112 Q N 0.584 120.248 119.800 -0.226 0.000 2.320 112 Q HA 0.526 4.866 4.340 0.001 0.000 0.272 112 Q C -1.163 174.608 176.000 -0.381 0.000 1.023 112 Q CA -0.417 55.095 55.803 -0.486 0.000 0.855 112 Q CB 2.121 30.138 28.738 -1.202 0.000 1.367 112 Q HN 0.504 nan 8.270 nan 0.000 0.406 113 R N 1.564 121.894 120.500 -0.283 0.000 2.637 113 R HA 0.994 5.335 4.340 0.001 0.000 0.291 113 R C -1.246 174.943 176.300 -0.184 0.000 0.963 113 R CA -0.745 55.251 56.100 -0.174 0.000 0.901 113 R CB 2.141 32.375 30.300 -0.109 0.000 1.160 113 R HN 0.696 nan 8.270 nan 0.000 0.457 114 A N 1.628 124.364 122.820 -0.141 0.000 2.612 114 A HA 0.383 4.704 4.320 0.001 0.000 0.293 114 A C -1.624 175.830 177.584 -0.217 0.000 1.075 114 A CA -0.720 51.233 52.037 -0.139 0.000 0.680 114 A CB 2.027 21.001 19.000 -0.044 0.000 1.279 114 A HN 0.725 nan 8.150 nan 0.000 0.411 115 E N 0.379 120.445 120.200 -0.223 0.000 2.176 115 E HA 0.435 4.786 4.350 0.001 0.000 0.267 115 E C -1.072 175.313 176.600 -0.359 0.000 0.893 115 E CA -0.503 55.747 56.400 -0.250 0.000 0.761 115 E CB 1.474 31.097 29.700 -0.128 0.000 1.133 115 E HN 0.769 nan 8.360 nan 0.000 0.409 116 C N 6.889 125.902 119.300 -0.479 0.000 2.322 116 C HA 0.362 4.823 4.460 0.001 0.000 0.343 116 C C 0.132 175.071 174.990 -0.084 0.000 1.190 116 C CA -0.636 58.148 59.018 -0.389 0.000 1.704 116 C CB -1.005 26.488 27.740 -0.413 0.000 2.293 116 C HN 0.640 nan 8.230 nan 0.000 0.523 117 R N 6.907 127.451 120.500 0.073 0.000 2.490 117 R HA 0.339 4.680 4.340 0.001 0.000 0.280 117 R C -2.109 174.335 176.300 0.239 0.000 1.077 117 R CA -1.383 54.785 56.100 0.113 0.000 1.065 117 R CB 0.479 30.848 30.300 0.116 0.000 1.003 117 R HN 0.636 nan 8.270 nan 0.000 0.470 118 P HA 0.170 nan 4.420 nan 0.000 0.270 118 P C -0.979 176.482 177.300 0.269 0.000 1.223 118 P CA -0.048 63.295 63.100 0.405 0.000 0.785 118 P CB 0.970 32.909 31.700 0.399 0.000 0.923 119 A N 0.000 122.939 122.820 0.198 0.000 2.254 119 A HA 0.000 4.321 4.320 0.001 0.000 0.244 119 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 119 A CB 0.000 18.894 19.000 -0.177 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486