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 2wfc_1_B DATA FIRST_RESID 29 DATA SEQUENCE PIKEGDKLPA VTVFGATPND KVNMAELFAG KKGVLFAVPG AFTPGSSKTH DATA SEQUENCE LPGYVEQAAA IHGKGVDIIA CMAVNDSFVM DAWGKAHGAD DKVQMLADPG DATA SEQUENCE GAFTKAVDME LDLSAVLGNV RSKRYSLVIE DGVVTKVNVE PDGKGLTCSL DATA SEQUENCE APNILSQLG 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.225 177.300 -0.124 0.000 1.155 29 P CA 0.000 63.033 63.100 -0.112 0.000 0.800 29 P CB 0.000 31.642 31.700 -0.097 0.000 0.726 30 I N 1.152 121.617 120.570 -0.174 0.000 2.836 30 I HA 0.254 4.424 4.170 0.000 0.000 0.285 30 I C -0.034 176.014 176.117 -0.116 0.000 1.174 30 I CA 0.066 61.276 61.300 -0.151 0.000 1.405 30 I CB 0.401 38.291 38.000 -0.184 0.000 1.385 30 I HN 0.202 nan 8.210 nan 0.000 0.594 31 K N 5.733 126.085 120.400 -0.080 0.000 2.443 31 K HA 0.393 4.713 4.320 0.000 0.000 0.251 31 K C -1.134 175.441 176.600 -0.042 0.000 0.972 31 K CA -0.932 55.321 56.287 -0.056 0.000 0.833 31 K CB 1.422 33.896 32.500 -0.044 0.000 1.317 31 K HN 0.495 nan 8.250 nan 0.000 0.441 32 E N 0.125 120.307 120.200 -0.030 0.000 2.529 32 E HA -0.025 4.325 4.350 0.000 0.000 0.259 32 E C 0.794 177.383 176.600 -0.019 0.000 0.966 32 E CA 1.494 57.881 56.400 -0.021 0.000 0.937 32 E CB 0.134 29.825 29.700 -0.014 0.000 0.923 32 E HN 0.899 nan 8.360 nan 0.000 0.468 33 G N 3.374 112.164 108.800 -0.016 0.000 2.258 33 G HA2 -0.213 3.747 3.960 0.000 0.000 0.233 33 G HA3 -0.213 3.747 3.960 0.000 0.000 0.233 33 G C -0.091 174.801 174.900 -0.012 0.000 1.006 33 G CA -0.066 45.027 45.100 -0.012 0.000 0.620 33 G HN 0.564 nan 8.290 nan 0.000 0.511 34 D N 1.314 121.703 120.400 -0.019 0.000 2.372 34 D HA 0.549 5.189 4.640 0.000 0.000 0.243 34 D C 0.614 176.910 176.300 -0.006 0.000 1.121 34 D CA 0.148 54.136 54.000 -0.019 0.000 0.898 34 D CB 0.976 41.754 40.800 -0.037 0.000 1.202 34 D HN 0.094 nan 8.370 nan 0.000 0.428 35 K N 0.999 121.400 120.400 0.003 0.000 2.205 35 K HA 0.329 4.650 4.320 0.000 0.000 0.279 35 K C -0.226 176.397 176.600 0.038 0.000 1.027 35 K CA -0.441 55.860 56.287 0.024 0.000 0.932 35 K CB 0.579 33.093 32.500 0.024 0.000 1.032 35 K HN 0.302 nan 8.250 nan 0.000 0.466 36 L N 6.036 127.310 121.223 0.085 0.000 2.499 36 L HA 0.141 4.481 4.340 0.000 0.000 0.273 36 L C -1.638 175.309 176.870 0.128 0.000 1.195 36 L CA -1.543 53.386 54.840 0.148 0.000 0.882 36 L CB 0.236 42.457 42.059 0.269 0.000 1.133 36 L HN 0.503 nan 8.230 nan 0.000 0.483 37 P HA 0.077 nan 4.420 nan 0.000 0.274 37 P C -0.689 176.689 177.300 0.130 0.000 1.231 37 P CA -0.549 62.596 63.100 0.075 0.000 0.790 37 P CB 1.017 32.717 31.700 -0.001 0.000 0.951 38 A N 2.956 125.822 122.820 0.077 0.000 3.074 38 A HA 0.300 4.620 4.320 0.000 0.000 0.251 38 A C 0.304 177.920 177.584 0.053 0.000 1.695 38 A CA -0.270 51.802 52.037 0.057 0.000 1.343 38 A CB -1.133 17.885 19.000 0.029 0.000 1.078 38 A HN 0.352 nan 8.150 nan 0.000 0.644 39 V N 0.682 120.659 119.914 0.106 0.000 2.481 39 V HA 0.263 4.383 4.120 0.000 0.000 0.286 39 V C 0.664 176.765 176.094 0.012 0.000 1.042 39 V CA -0.277 62.083 62.300 0.100 0.000 0.928 39 V CB 1.688 33.641 31.823 0.217 0.000 0.986 39 V HN 0.551 nan 8.190 nan 0.000 0.462 40 T N 4.946 119.459 114.554 -0.068 0.000 2.780 40 T HA 0.501 4.851 4.350 0.000 0.000 0.294 40 T C -0.047 174.423 174.700 -0.383 0.000 0.949 40 T CA -0.155 61.788 62.100 -0.261 0.000 1.074 40 T CB 1.055 69.747 68.868 -0.294 0.000 0.910 40 T HN 0.715 nan 8.240 nan 0.000 0.501 41 V N 1.082 120.678 119.914 -0.531 0.000 3.181 41 V HA 0.915 5.035 4.120 0.000 0.000 0.314 41 V C -1.318 174.283 176.094 -0.821 0.000 1.173 41 V CA -1.211 60.793 62.300 -0.493 0.000 1.052 41 V CB 1.641 33.308 31.823 -0.259 0.000 1.123 41 V HN 0.668 nan 8.190 nan 0.000 0.454 42 F N -0.441 119.446 119.950 -0.105 0.000 2.588 42 F HA 0.883 5.410 4.527 0.000 0.000 0.314 42 F C 0.998 176.725 175.800 -0.121 0.000 1.069 42 F CA 0.138 58.071 58.000 -0.112 0.000 0.931 42 F CB 2.077 41.005 39.000 -0.121 0.000 1.260 42 F HN 0.891 nan 8.300 nan 0.000 0.465 43 G N 0.505 109.333 108.800 0.047 0.000 3.286 43 G HA2 0.391 4.351 3.960 0.000 0.000 0.173 43 G HA3 0.391 4.351 3.960 0.000 0.000 0.173 43 G C 1.143 176.034 174.900 -0.015 0.000 1.704 43 G CA 0.159 45.253 45.100 -0.010 0.000 1.041 43 G HN 0.780 nan 8.290 nan 0.000 0.561 44 A N -1.128 121.677 122.820 -0.024 0.000 2.015 44 A HA 0.322 4.642 4.320 0.000 0.000 0.219 44 A C 1.505 179.017 177.584 -0.119 0.000 1.163 44 A CA 2.243 54.261 52.037 -0.032 0.000 0.646 44 A CB -0.764 18.239 19.000 0.005 0.000 0.806 44 A HN 1.207 nan 8.150 nan 0.000 0.448 45 T N -6.848 107.620 114.554 -0.144 0.000 2.812 45 T HA 0.532 4.882 4.350 0.000 0.000 0.294 45 T C -2.796 171.765 174.700 -0.231 0.000 1.159 45 T CA -1.317 60.606 62.100 -0.295 0.000 1.008 45 T CB 1.480 70.300 68.868 -0.080 0.000 1.289 45 T HN -0.151 nan 8.240 nan 0.000 0.514 46 P HA 0.084 nan 4.420 nan 0.000 0.225 46 P C 0.640 177.944 177.300 0.008 0.000 1.148 46 P CA 0.872 63.795 63.100 -0.295 0.000 0.779 46 P CB -0.226 31.300 31.700 -0.291 0.000 0.780 47 N N -1.285 117.437 118.700 0.038 0.000 2.412 47 N HA -0.008 4.732 4.740 0.000 0.000 0.184 47 N C -0.153 175.413 175.510 0.094 0.000 1.101 47 N CA 0.185 53.285 53.050 0.082 0.000 0.881 47 N CB -0.015 38.501 38.487 0.049 0.000 0.969 47 N HN 0.040 nan 8.380 nan 0.000 0.459 48 D N 1.720 122.185 120.400 0.109 0.000 2.500 48 D HA 0.119 4.759 4.640 0.000 0.000 0.219 48 D C -0.331 175.994 176.300 0.041 0.000 1.137 48 D CA 0.096 54.129 54.000 0.054 0.000 0.946 48 D CB 0.616 41.430 40.800 0.022 0.000 1.022 48 D HN 0.133 nan 8.370 nan 0.000 0.518 49 K N 0.567 120.946 120.400 -0.035 0.000 2.143 49 K HA 0.536 4.856 4.320 0.000 0.000 0.272 49 K C -0.319 176.136 176.600 -0.241 0.000 1.001 49 K CA -0.758 55.390 56.287 -0.232 0.000 0.915 49 K CB 2.288 34.672 32.500 -0.194 0.000 1.047 49 K HN 0.012 nan 8.250 nan 0.000 0.458 50 V N 2.670 122.373 119.914 -0.352 0.000 2.525 50 V HA 0.116 4.237 4.120 0.000 0.000 0.299 50 V C -0.559 175.373 176.094 -0.271 0.000 1.034 50 V CA -1.096 61.041 62.300 -0.272 0.000 0.863 50 V CB 1.615 33.278 31.823 -0.266 0.000 0.999 50 V HN 0.725 nan 8.190 nan 0.000 0.423 51 N N 5.503 124.086 118.700 -0.195 0.000 2.406 51 N HA 0.188 4.928 4.740 0.000 0.000 0.251 51 N C 0.899 176.336 175.510 -0.122 0.000 1.069 51 N CA -0.426 52.541 53.050 -0.138 0.000 0.947 51 N CB 1.378 39.809 38.487 -0.094 0.000 1.111 51 N HN 0.535 nan 8.380 nan 0.000 0.497 52 M N 2.434 121.983 119.600 -0.086 0.000 2.539 52 M HA -0.055 4.425 4.480 0.000 0.000 0.261 52 M C 1.477 177.815 176.300 0.062 0.000 1.069 52 M CA 0.589 55.863 55.300 -0.043 0.000 1.081 52 M CB -1.159 31.437 32.600 -0.007 0.000 1.412 52 M HN 0.647 nan 8.290 nan 0.000 0.482 53 A N -0.530 122.320 122.820 0.049 0.000 2.132 53 A HA -0.013 4.307 4.320 0.000 0.000 0.213 53 A C 2.019 179.620 177.584 0.029 0.000 1.154 53 A CA 0.649 52.725 52.037 0.065 0.000 0.753 53 A CB -0.186 18.844 19.000 0.050 0.000 0.826 53 A HN 0.498 nan 8.150 nan 0.000 0.469 54 E N -0.809 119.376 120.200 -0.025 0.000 2.166 54 E HA -0.015 4.335 4.350 0.000 0.000 0.192 54 E C 1.753 178.289 176.600 -0.107 0.000 0.967 54 E CA 0.331 56.700 56.400 -0.052 0.000 0.840 54 E CB -0.121 29.537 29.700 -0.071 0.000 0.795 54 E HN 0.414 nan 8.360 nan 0.000 0.470 55 L N 0.378 121.478 121.223 -0.205 0.000 2.021 55 L HA -0.186 4.154 4.340 0.000 0.000 0.215 55 L C 1.213 177.766 176.870 -0.529 0.000 1.074 55 L CA 1.873 56.441 54.840 -0.455 0.000 0.760 55 L CB -0.234 41.399 42.059 -0.710 0.000 0.889 55 L HN 0.052 nan 8.230 nan 0.000 0.433 56 F N -0.296 119.646 119.950 -0.014 0.000 2.647 56 F HA 0.490 5.017 4.527 0.000 0.000 0.300 56 F C 1.133 176.937 175.800 0.006 0.000 1.106 56 F CA -0.321 57.680 58.000 0.002 0.000 1.313 56 F CB -1.033 37.975 39.000 0.013 0.000 1.007 56 F HN 0.012 nan 8.300 nan 0.000 0.536 57 A N 0.262 123.147 122.820 0.108 0.000 2.520 57 A HA 0.419 4.739 4.320 0.000 0.000 0.245 57 A C 1.616 179.239 177.584 0.064 0.000 1.072 57 A CA 0.561 52.642 52.037 0.073 0.000 0.761 57 A CB -0.598 18.421 19.000 0.032 0.000 1.004 57 A HN 0.941 nan 8.150 nan 0.000 0.499 58 G N 1.746 110.583 108.800 0.061 0.000 2.269 58 G HA2 -0.267 3.693 3.960 0.000 0.000 0.277 58 G HA3 -0.267 3.693 3.960 0.000 0.000 0.277 58 G C 0.186 175.124 174.900 0.063 0.000 1.008 58 G CA 1.330 46.460 45.100 0.050 0.000 0.774 58 G HN 0.901 nan 8.290 nan 0.000 0.511 59 K N -1.096 119.364 120.400 0.100 0.000 2.444 59 K HA 0.572 4.892 4.320 0.000 0.000 0.252 59 K C -0.243 176.436 176.600 0.131 0.000 0.993 59 K CA -1.024 55.338 56.287 0.124 0.000 0.847 59 K CB 1.964 34.567 32.500 0.171 0.000 1.340 59 K HN 0.086 nan 8.250 nan 0.000 0.446 60 K N 0.281 120.750 120.400 0.116 0.000 2.130 60 K HA 0.521 4.841 4.320 0.000 0.000 0.268 60 K C -0.691 175.979 176.600 0.116 0.000 0.983 60 K CA -0.421 55.914 56.287 0.080 0.000 0.893 60 K CB 1.396 33.931 32.500 0.057 0.000 1.066 60 K HN 0.751 nan 8.250 nan 0.000 0.450 61 G N 1.138 109.919 108.800 -0.031 0.000 2.660 61 G HA2 0.563 4.523 3.960 0.000 0.000 0.294 61 G HA3 0.563 4.523 3.960 0.000 0.000 0.294 61 G C -1.708 173.059 174.900 -0.222 0.000 1.369 61 G CA -0.577 44.446 45.100 -0.128 0.000 0.912 61 G HN 0.451 nan 8.290 nan 0.000 0.479 62 V N 0.874 120.738 119.914 -0.084 0.000 2.540 62 V HA 0.624 4.744 4.120 0.000 0.000 0.302 62 V C -0.945 175.145 176.094 -0.007 0.000 1.035 62 V CA -0.739 61.535 62.300 -0.043 0.000 0.873 62 V CB 1.573 33.439 31.823 0.072 0.000 0.992 62 V HN 0.688 nan 8.190 nan 0.000 0.428 63 L N 6.921 128.130 121.223 -0.023 0.000 2.376 63 L HA 0.787 5.127 4.340 0.000 0.000 0.275 63 L C -0.917 175.984 176.870 0.051 0.000 0.987 63 L CA -0.241 54.616 54.840 0.028 0.000 0.828 63 L CB 1.388 43.499 42.059 0.087 0.000 1.249 63 L HN 0.589 nan 8.230 nan 0.000 0.409 64 F N 3.542 123.318 119.950 -0.291 0.000 2.546 64 F HA 0.995 5.522 4.527 0.000 0.000 0.320 64 F C -0.489 175.061 175.800 -0.417 0.000 1.076 64 F CA -0.943 56.830 58.000 -0.379 0.000 0.928 64 F CB 1.275 39.927 39.000 -0.579 0.000 1.189 64 F HN 0.631 nan 8.300 nan 0.000 0.465 65 A N 2.335 124.846 122.820 -0.516 0.000 2.374 65 A HA 0.875 5.195 4.320 0.000 0.000 0.317 65 A C -0.868 176.633 177.584 -0.139 0.000 1.094 65 A CA -0.399 51.325 52.037 -0.521 0.000 0.765 65 A CB 1.486 19.905 19.000 -0.968 0.000 1.268 65 A HN 1.669 nan 8.150 nan 0.000 0.438 66 V N -0.902 118.982 119.914 -0.050 0.000 2.960 66 V HA 0.689 4.810 4.120 0.000 0.000 0.315 66 V C -2.591 173.513 176.094 0.017 0.000 1.087 66 V CA -2.013 60.345 62.300 0.096 0.000 0.982 66 V CB 1.585 33.510 31.823 0.170 0.000 1.039 66 V HN 0.547 nan 8.190 nan 0.000 0.437 67 P HA 0.237 nan 4.420 nan 0.000 0.221 67 P C 0.565 177.834 177.300 -0.050 0.000 1.150 67 P CA 1.469 64.571 63.100 0.003 0.000 0.800 67 P CB 0.102 31.812 31.700 0.017 0.000 0.787 68 G N -1.628 107.093 108.800 -0.130 0.000 2.655 68 G HA2 0.506 4.466 3.960 0.000 0.000 0.296 68 G HA3 0.506 4.466 3.960 0.000 0.000 0.296 68 G C -1.352 173.217 174.900 -0.551 0.000 1.485 68 G CA -0.193 44.772 45.100 -0.224 0.000 0.869 68 G HN 0.114 nan 8.290 nan 0.000 0.540 69 A N 0.585 122.988 122.820 -0.696 0.000 2.531 69 A HA 0.562 4.882 4.320 0.000 0.000 0.236 69 A C 0.883 177.901 177.584 -0.943 0.000 1.062 69 A CA 0.980 52.145 52.037 -1.452 0.000 0.760 69 A CB -0.583 18.053 19.000 -0.606 0.000 0.995 69 A HN 1.755 nan 8.150 nan 0.000 0.501 70 F N -0.752 118.294 119.950 -1.507 0.000 2.890 70 F HA -0.275 4.252 4.527 0.000 0.000 0.346 70 F C 1.491 177.183 175.800 -0.180 0.000 0.660 70 F CA 1.292 59.040 58.000 -0.419 0.000 1.091 70 F CB -2.642 36.259 39.000 -0.164 0.000 1.535 70 F HN 0.863 nan 8.300 nan 0.000 0.314 71 T N -1.823 112.651 114.554 -0.135 0.000 2.802 71 T HA 0.298 4.648 4.350 0.000 0.000 0.305 71 T C -1.327 173.423 174.700 0.083 0.000 1.053 71 T CA -0.893 61.202 62.100 -0.008 0.000 1.058 71 T CB 1.504 70.346 68.868 -0.045 0.000 0.988 71 T HN -0.182 nan 8.240 nan 0.000 0.539 72 P HA 0.119 nan 4.420 nan 0.000 0.217 72 P C 1.860 179.233 177.300 0.121 0.000 1.154 72 P CA 0.952 64.121 63.100 0.116 0.000 0.841 72 P CB -0.413 31.338 31.700 0.085 0.000 0.790 73 G N -0.406 108.453 108.800 0.099 0.000 2.403 73 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 73 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 73 G C 1.639 176.630 174.900 0.153 0.000 1.154 73 G CA 0.727 45.885 45.100 0.095 0.000 0.784 73 G HN 0.165 nan 8.290 nan 0.000 0.538 74 S N 1.073 116.893 115.700 0.200 0.000 2.370 74 S HA -0.120 4.350 4.470 0.000 0.000 0.226 74 S C 2.678 177.504 174.600 0.375 0.000 1.033 74 S CA 1.549 59.959 58.200 0.349 0.000 1.011 74 S CB -0.203 63.181 63.200 0.307 0.000 0.852 74 S HN 0.366 nan 8.310 nan 0.000 0.457 75 S N 0.741 116.629 115.700 0.315 0.000 2.414 75 S HA 0.100 4.570 4.470 0.000 0.000 0.227 75 S C 1.783 176.395 174.600 0.019 0.000 1.022 75 S CA 0.608 58.916 58.200 0.180 0.000 0.958 75 S CB 0.000 63.456 63.200 0.425 0.000 0.797 75 S HN 0.371 nan 8.310 nan 0.000 0.493 76 K N 0.369 120.832 120.400 0.106 0.000 2.284 76 K HA 0.217 4.537 4.320 0.000 0.000 0.198 76 K C 1.345 177.976 176.600 0.051 0.000 1.048 76 K CA 0.889 57.231 56.287 0.092 0.000 0.987 76 K CB 0.056 32.616 32.500 0.100 0.000 0.800 76 K HN 0.267 nan 8.250 nan 0.000 0.486 77 T N -0.861 113.730 114.554 0.062 0.000 3.221 77 T HA 0.001 4.351 4.350 0.000 0.000 0.250 77 T C 1.498 176.248 174.700 0.084 0.000 0.988 77 T CA 0.132 62.261 62.100 0.049 0.000 1.163 77 T CB -0.274 68.617 68.868 0.039 0.000 1.098 77 T HN 0.108 nan 8.240 nan 0.000 0.422 78 H N 1.552 120.635 119.070 0.022 0.000 2.276 78 H HA 0.126 4.682 4.556 0.000 0.000 0.301 78 H C 2.096 177.450 175.328 0.043 0.000 1.073 78 H CA 1.376 57.455 56.048 0.051 0.000 1.311 78 H CB -0.674 29.183 29.762 0.159 0.000 1.379 78 H HN 0.133 nan 8.280 nan 0.000 0.494 79 L N 0.898 122.166 121.223 0.075 0.000 2.027 79 L HA 0.015 4.355 4.340 0.000 0.000 0.206 79 L C -0.877 175.923 176.870 -0.117 0.000 1.074 79 L CA 1.520 56.317 54.840 -0.071 0.000 0.745 79 L CB -1.321 40.470 42.059 -0.448 0.000 0.898 79 L HN 0.200 nan 8.230 nan 0.000 0.433 80 P HA -0.098 nan 4.420 nan 0.000 0.218 80 P C 1.661 178.908 177.300 -0.089 0.000 1.148 80 P CA 1.737 64.781 63.100 -0.093 0.000 0.822 80 P CB -0.439 31.229 31.700 -0.054 0.000 0.784 81 G N -1.284 107.445 108.800 -0.118 0.000 2.440 81 G HA2 -0.288 3.673 3.960 0.000 0.000 0.218 81 G HA3 -0.288 3.673 3.960 0.000 0.000 0.218 81 G C 1.245 175.937 174.900 -0.347 0.000 1.154 81 G CA 0.703 45.667 45.100 -0.226 0.000 0.767 81 G HN 0.228 nan 8.290 nan 0.000 0.552 82 Y N 0.346 120.476 120.300 -0.284 0.000 2.200 82 Y HA -0.045 4.505 4.550 0.000 0.000 0.290 82 Y C 3.063 178.873 175.900 -0.150 0.000 1.137 82 Y CA 0.857 58.786 58.100 -0.284 0.000 1.163 82 Y CB -0.454 37.721 38.460 -0.476 0.000 0.988 82 Y HN 0.041 nan 8.280 nan 0.000 0.518 83 V N 0.103 120.027 119.914 0.017 0.000 2.343 83 V HA -0.299 3.821 4.120 0.000 0.000 0.247 83 V C 1.949 178.028 176.094 -0.024 0.000 1.051 83 V CA 2.179 64.481 62.300 0.002 0.000 1.036 83 V CB -0.600 31.215 31.823 -0.012 0.000 0.654 83 V HN 0.399 nan 8.190 nan 0.000 0.451 84 E N -0.352 119.815 120.200 -0.054 0.000 2.110 84 E HA -0.188 4.162 4.350 0.000 0.000 0.193 84 E C 2.077 178.635 176.600 -0.070 0.000 0.988 84 E CA 0.970 57.336 56.400 -0.057 0.000 0.804 84 E CB -0.075 29.584 29.700 -0.069 0.000 0.745 84 E HN 0.534 nan 8.360 nan 0.000 0.458 85 Q N -0.630 119.102 119.800 -0.114 0.000 2.280 85 Q HA 0.197 4.538 4.340 0.000 0.000 0.201 85 Q C 1.625 177.563 176.000 -0.104 0.000 0.890 85 Q CA 0.271 55.999 55.803 -0.125 0.000 0.947 85 Q CB 0.894 29.506 28.738 -0.210 0.000 1.081 85 Q HN 0.200 nan 8.270 nan 0.000 0.502 86 A N 1.170 123.943 122.820 -0.078 0.000 1.908 86 A HA -0.145 4.175 4.320 0.000 0.000 0.218 86 A C 2.275 179.798 177.584 -0.102 0.000 1.181 86 A CA 1.818 53.779 52.037 -0.127 0.000 0.627 86 A CB -0.427 18.549 19.000 -0.041 0.000 0.818 86 A HN 0.368 nan 8.150 nan 0.000 0.445 87 A N -0.250 122.584 122.820 0.023 0.000 1.902 87 A HA 0.162 4.482 4.320 0.000 0.000 0.217 87 A C 2.507 180.121 177.584 0.049 0.000 1.181 87 A CA 2.132 54.222 52.037 0.088 0.000 0.623 87 A CB -0.987 18.047 19.000 0.057 0.000 0.818 87 A HN 1.058 nan 8.150 nan 0.000 0.443 88 A N -0.192 122.625 122.820 -0.004 0.000 1.898 88 A HA -0.023 4.297 4.320 0.000 0.000 0.216 88 A C 2.127 179.703 177.584 -0.013 0.000 1.181 88 A CA 1.433 53.463 52.037 -0.011 0.000 0.620 88 A CB -0.557 18.422 19.000 -0.036 0.000 0.819 88 A HN 0.488 nan 8.150 nan 0.000 0.442 89 I N -1.203 119.334 120.570 -0.054 0.000 2.202 89 I HA -0.271 3.899 4.170 0.000 0.000 0.242 89 I C 2.366 178.474 176.117 -0.015 0.000 1.091 89 I CA 1.660 62.923 61.300 -0.062 0.000 1.368 89 I CB -0.604 37.336 38.000 -0.100 0.000 1.058 89 I HN 0.444 nan 8.210 nan 0.000 0.410 90 H N 0.034 119.128 119.070 0.039 0.000 2.422 90 H HA -0.109 4.447 4.556 0.000 0.000 0.298 90 H C 2.288 177.631 175.328 0.026 0.000 1.098 90 H CA 0.907 56.978 56.048 0.038 0.000 1.315 90 H CB -0.219 29.563 29.762 0.034 0.000 1.382 90 H HN 0.396 nan 8.280 nan 0.000 0.523 91 G N 0.500 109.381 108.800 0.134 0.000 2.509 91 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 91 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 91 G C 1.308 176.241 174.900 0.055 0.000 1.124 91 G CA 0.265 45.411 45.100 0.077 0.000 0.776 91 G HN 0.221 nan 8.290 nan 0.000 0.547 92 K N 0.291 120.723 120.400 0.053 0.000 2.417 92 K HA 0.196 4.516 4.320 0.000 0.000 0.196 92 K C 1.506 178.134 176.600 0.048 0.000 1.023 92 K CA 0.517 56.828 56.287 0.038 0.000 1.122 92 K CB 0.548 33.063 32.500 0.025 0.000 0.850 92 K HN 0.345 nan 8.250 nan 0.000 0.521 93 G N 0.689 109.530 108.800 0.067 0.000 2.179 93 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 93 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 93 G C 0.111 175.066 174.900 0.091 0.000 0.990 93 G CA -0.144 44.996 45.100 0.067 0.000 0.646 93 G HN 0.110 nan 8.290 nan 0.000 0.517 94 V N 2.014 122.000 119.914 0.120 0.000 2.521 94 V HA 0.216 4.337 4.120 0.000 0.000 0.286 94 V C 1.218 177.466 176.094 0.256 0.000 1.034 94 V CA 0.604 62.998 62.300 0.157 0.000 1.045 94 V CB 1.331 33.228 31.823 0.125 0.000 0.974 94 V HN 0.314 nan 8.190 nan 0.000 0.480 95 D N 3.989 124.515 120.400 0.211 0.000 2.183 95 D HA 0.174 4.814 4.640 0.000 0.000 0.205 95 D C 0.379 176.814 176.300 0.225 0.000 0.962 95 D CA 1.286 55.388 54.000 0.169 0.000 0.849 95 D CB 0.785 41.656 40.800 0.119 0.000 0.978 95 D HN 0.405 nan 8.370 nan 0.000 0.488 96 I N 1.039 121.791 120.570 0.303 0.000 2.607 96 I HA 0.276 4.446 4.170 0.000 0.000 0.290 96 I C -0.948 175.370 176.117 0.335 0.000 1.129 96 I CA -0.579 60.905 61.300 0.308 0.000 1.042 96 I CB 2.895 41.018 38.000 0.205 0.000 1.242 96 I HN -0.311 nan 8.210 nan 0.000 0.421 97 I N 5.441 126.161 120.570 0.250 0.000 2.362 97 I HA 0.693 4.863 4.170 0.000 0.000 0.289 97 I C 0.004 176.194 176.117 0.121 0.000 0.994 97 I CA -0.302 61.097 61.300 0.166 0.000 1.158 97 I CB 1.739 39.791 38.000 0.087 0.000 1.315 97 I HN 0.596 nan 8.210 nan 0.000 0.451 98 A N 5.218 128.087 122.820 0.082 0.000 2.401 98 A HA 0.702 5.022 4.320 0.000 0.000 0.310 98 A C -1.193 176.129 177.584 -0.437 0.000 1.075 98 A CA -0.518 51.461 52.037 -0.097 0.000 0.746 98 A CB 1.801 20.779 19.000 -0.036 0.000 1.277 98 A HN 0.798 nan 8.150 nan 0.000 0.425 99 C N 3.091 122.021 119.300 -0.618 0.000 2.351 99 C HA 0.830 5.290 4.460 0.000 0.000 0.326 99 C C -0.343 174.330 174.990 -0.527 0.000 1.272 99 C CA -0.453 57.927 59.018 -1.064 0.000 1.650 99 C CB 0.177 27.311 27.740 -1.010 0.000 2.257 99 C HN 0.933 nan 8.230 nan 0.000 0.505 100 M N 5.686 124.999 119.600 -0.479 0.000 2.364 100 M HA 0.778 5.258 4.480 0.000 0.000 0.334 100 M C -0.463 175.741 176.300 -0.160 0.000 1.107 100 M CA 0.039 55.188 55.300 -0.253 0.000 0.988 100 M CB 1.542 34.019 32.600 -0.204 0.000 1.673 100 M HN 0.918 nan 8.290 nan 0.000 0.441 101 A N 3.741 126.518 122.820 -0.073 0.000 2.520 101 A HA 0.694 5.014 4.320 0.000 0.000 0.298 101 A C -1.461 176.126 177.584 0.004 0.000 1.051 101 A CA -0.802 51.212 52.037 -0.039 0.000 0.690 101 A CB 1.479 20.438 19.000 -0.068 0.000 1.281 101 A HN 0.621 nan 8.150 nan 0.000 0.402 102 V N 4.025 123.950 119.914 0.019 0.000 2.341 102 V HA 0.266 4.386 4.120 0.000 0.000 0.248 102 V C -0.047 176.055 176.094 0.014 0.000 1.107 102 V CA 0.046 62.369 62.300 0.037 0.000 1.069 102 V CB -1.341 30.512 31.823 0.050 0.000 1.177 102 V HN 0.746 nan 8.190 nan 0.000 0.492 103 N N 2.212 120.923 118.700 0.019 0.000 2.823 103 N HA 0.248 4.988 4.740 0.000 0.000 0.251 103 N C -1.200 174.324 175.510 0.022 0.000 1.392 103 N CA -0.680 52.381 53.050 0.018 0.000 0.864 103 N CB 2.674 41.169 38.487 0.012 0.000 1.481 103 N HN 0.708 nan 8.380 nan 0.000 0.508 104 D N -1.175 119.240 120.400 0.025 0.000 2.357 104 D HA 0.148 4.788 4.640 0.000 0.000 0.242 104 D C 1.322 177.594 176.300 -0.047 0.000 1.153 104 D CA -0.401 53.588 54.000 -0.019 0.000 0.918 104 D CB 0.724 41.548 40.800 0.040 0.000 1.181 104 D HN 0.426 nan 8.370 nan 0.000 0.435 105 S N 0.383 115.953 115.700 -0.217 0.000 2.383 105 S HA -0.267 4.204 4.470 0.000 0.000 0.229 105 S C 1.671 176.152 174.600 -0.198 0.000 1.030 105 S CA 0.678 58.728 58.200 -0.251 0.000 1.002 105 S CB -0.900 62.057 63.200 -0.404 0.000 0.829 105 S HN 0.532 nan 8.310 nan 0.000 0.467 106 F N 1.947 121.920 119.950 0.037 0.000 2.102 106 F HA -0.007 4.520 4.527 0.000 0.000 0.298 106 F C 2.681 178.547 175.800 0.110 0.000 1.105 106 F CA 0.618 58.652 58.000 0.057 0.000 1.239 106 F CB -1.198 37.820 39.000 0.030 0.000 0.991 106 F HN 0.065 nan 8.300 nan 0.000 0.474 107 V N -0.389 119.700 119.914 0.292 0.000 2.307 107 V HA -0.316 3.804 4.120 0.000 0.000 0.245 107 V C 2.385 178.680 176.094 0.336 0.000 1.045 107 V CA 1.885 64.370 62.300 0.309 0.000 1.024 107 V CB -0.612 31.347 31.823 0.227 0.000 0.651 107 V HN 0.297 nan 8.190 nan 0.000 0.449 108 M N 0.844 120.570 119.600 0.209 0.000 2.080 108 M HA -0.186 4.295 4.480 0.000 0.000 0.260 108 M C 1.763 178.190 176.300 0.211 0.000 1.068 108 M CA 2.199 57.621 55.300 0.203 0.000 1.109 108 M CB -0.810 31.855 32.600 0.108 0.000 1.342 108 M HN 0.405 nan 8.290 nan 0.000 0.405 109 D N -0.586 119.907 120.400 0.156 0.000 2.117 109 D HA -0.056 4.584 4.640 0.000 0.000 0.198 109 D C 1.860 178.258 176.300 0.163 0.000 0.982 109 D CA 1.696 55.769 54.000 0.122 0.000 0.828 109 D CB -0.174 40.684 40.800 0.098 0.000 0.967 109 D HN 0.418 nan 8.370 nan 0.000 0.464 110 A N -0.342 122.630 122.820 0.252 0.000 1.940 110 A HA -0.151 4.169 4.320 0.000 0.000 0.219 110 A C 2.133 179.912 177.584 0.326 0.000 1.176 110 A CA 1.558 53.782 52.037 0.312 0.000 0.631 110 A CB -1.373 17.875 19.000 0.412 0.000 0.814 110 A HN 0.566 nan 8.150 nan 0.000 0.446 111 W N 0.744 122.048 121.300 0.006 0.000 2.379 111 W HA 0.009 4.669 4.660 0.000 0.000 0.307 111 W C 2.249 178.684 176.519 -0.140 0.000 1.200 111 W CA 1.448 58.525 57.345 -0.446 0.000 1.297 111 W CB -0.839 28.223 29.460 -0.663 0.000 1.140 111 W HN 0.250 nan 8.180 nan 0.000 0.507 112 G N 0.724 109.475 108.800 -0.082 0.000 2.476 112 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 112 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 112 G C 1.569 176.399 174.900 -0.118 0.000 1.164 112 G CA 1.399 46.392 45.100 -0.178 0.000 0.768 112 G HN 0.334 nan 8.290 nan 0.000 0.560 113 K N 0.590 120.969 120.400 -0.035 0.000 2.147 113 K HA 0.093 4.413 4.320 0.000 0.000 0.205 113 K C 2.881 179.437 176.600 -0.072 0.000 1.049 113 K CA 0.848 57.121 56.287 -0.024 0.000 0.936 113 K CB -0.199 32.319 32.500 0.030 0.000 0.722 113 K HN 0.280 nan 8.250 nan 0.000 0.446 114 A N 1.016 123.773 122.820 -0.106 0.000 2.019 114 A HA -0.153 4.167 4.320 0.000 0.000 0.219 114 A C 1.187 178.426 177.584 -0.576 0.000 1.164 114 A CA 1.246 53.130 52.037 -0.253 0.000 0.644 114 A CB -0.345 18.547 19.000 -0.180 0.000 0.805 114 A HN 0.308 nan 8.150 nan 0.000 0.449 115 H N -1.516 117.432 119.070 -0.204 0.000 2.528 115 H HA 0.296 4.852 4.556 0.000 0.000 0.282 115 H C 1.279 176.517 175.328 -0.150 0.000 1.097 115 H CA 0.213 56.137 56.048 -0.207 0.000 1.121 115 H CB -0.119 29.421 29.762 -0.371 0.000 1.590 115 H HN 0.557 nan 8.280 nan 0.000 0.553 116 G N 1.590 110.352 108.800 -0.063 0.000 2.323 116 G HA2 -0.334 3.626 3.960 0.000 0.000 0.292 116 G HA3 -0.334 3.626 3.960 0.000 0.000 0.292 116 G C 1.285 176.167 174.900 -0.030 0.000 1.040 116 G CA 0.541 45.619 45.100 -0.037 0.000 0.942 116 G HN 0.554 nan 8.290 nan 0.000 0.506 117 A N -0.463 122.326 122.820 -0.051 0.000 2.066 117 A HA 0.259 4.579 4.320 0.000 0.000 0.218 117 A C 1.225 178.799 177.584 -0.017 0.000 1.157 117 A CA 1.186 53.195 52.037 -0.047 0.000 0.670 117 A CB -0.126 18.817 19.000 -0.096 0.000 0.804 117 A HN 0.760 nan 8.150 nan 0.000 0.453 118 D N 0.561 120.952 120.400 -0.015 0.000 2.982 118 D HA 0.032 4.672 4.640 0.000 0.000 0.222 118 D C 0.140 176.446 176.300 0.011 0.000 1.124 118 D CA 1.402 55.400 54.000 -0.003 0.000 0.810 118 D CB 0.024 40.822 40.800 -0.003 0.000 1.152 118 D HN 0.312 nan 8.370 nan 0.000 0.538 119 D N 1.698 122.107 120.400 0.014 0.000 2.837 119 D HA -0.210 4.430 4.640 0.000 0.000 0.195 119 D C 0.841 177.186 176.300 0.075 0.000 1.033 119 D CA 1.377 55.393 54.000 0.026 0.000 1.021 119 D CB -0.548 40.262 40.800 0.016 0.000 1.101 119 D HN 0.580 nan 8.370 nan 0.000 0.431 120 K N -0.769 119.682 120.400 0.085 0.000 2.286 120 K HA 0.294 4.614 4.320 0.000 0.000 0.203 120 K C 0.268 176.948 176.600 0.133 0.000 1.078 120 K CA 0.557 56.931 56.287 0.144 0.000 0.957 120 K CB 1.481 34.032 32.500 0.085 0.000 1.018 120 K HN -0.069 nan 8.250 nan 0.000 0.484 121 V N 2.356 122.312 119.914 0.069 0.000 2.525 121 V HA 0.200 4.320 4.120 0.000 0.000 0.299 121 V C -0.927 175.160 176.094 -0.012 0.000 1.034 121 V CA -0.899 61.431 62.300 0.049 0.000 0.863 121 V CB 1.606 33.466 31.823 0.062 0.000 0.999 121 V HN 0.165 nan 8.190 nan 0.000 0.423 122 Q N 4.372 124.156 119.800 -0.026 0.000 2.296 122 Q HA 0.417 4.757 4.340 0.000 0.000 0.262 122 Q C -0.725 175.207 176.000 -0.113 0.000 0.981 122 Q CA -0.309 55.455 55.803 -0.065 0.000 0.905 122 Q CB 1.160 29.850 28.738 -0.081 0.000 1.186 122 Q HN 0.514 nan 8.270 nan 0.000 0.399 123 M N 4.319 123.861 119.600 -0.098 0.000 2.113 123 M HA 0.385 4.865 4.480 0.000 0.000 0.352 123 M C -0.732 175.515 176.300 -0.089 0.000 1.170 123 M CA -0.254 54.986 55.300 -0.099 0.000 1.053 123 M CB 0.466 33.039 32.600 -0.045 0.000 1.601 123 M HN 0.444 nan 8.290 nan 0.000 0.459 124 L N 2.750 123.902 121.223 -0.118 0.000 2.333 124 L HA 0.744 5.084 4.340 0.000 0.000 0.280 124 L C 0.077 176.908 176.870 -0.064 0.000 1.004 124 L CA -0.838 53.932 54.840 -0.117 0.000 0.820 124 L CB 1.802 43.740 42.059 -0.201 0.000 1.247 124 L HN 0.774 nan 8.230 nan 0.000 0.416 125 A N 1.510 124.331 122.820 0.002 0.000 2.290 125 A HA 0.488 4.808 4.320 0.000 0.000 0.310 125 A C -0.634 177.021 177.584 0.118 0.000 1.202 125 A CA -0.326 51.744 52.037 0.055 0.000 0.837 125 A CB 0.778 19.818 19.000 0.066 0.000 1.139 125 A HN 0.706 nan 8.150 nan 0.000 0.509 126 D N 2.956 123.417 120.400 0.101 0.000 2.517 126 D HA 0.406 5.046 4.640 0.000 0.000 0.301 126 D C -2.036 174.345 176.300 0.136 0.000 1.202 126 D CA -1.662 52.427 54.000 0.148 0.000 0.910 126 D CB 1.050 41.935 40.800 0.141 0.000 1.021 126 D HN 0.145 nan 8.370 nan 0.000 0.499 127 P HA 0.066 nan 4.420 nan 0.000 0.217 127 P C 1.272 178.605 177.300 0.054 0.000 1.151 127 P CA 0.729 63.861 63.100 0.053 0.000 0.828 127 P CB 0.375 32.056 31.700 -0.032 0.000 0.788 128 G N -1.692 107.155 108.800 0.078 0.000 3.141 128 G HA2 0.301 4.261 3.960 0.000 0.000 0.218 128 G HA3 0.301 4.261 3.960 0.000 0.000 0.218 128 G C 0.972 175.918 174.900 0.076 0.000 1.170 128 G CA 0.270 45.410 45.100 0.066 0.000 0.769 128 G HN 0.384 nan 8.290 nan 0.000 0.546 129 G N -0.554 108.305 108.800 0.098 0.000 2.160 129 G HA2 -0.053 3.907 3.960 0.000 0.000 0.251 129 G HA3 -0.053 3.907 3.960 0.000 0.000 0.251 129 G C 1.255 176.223 174.900 0.113 0.000 1.008 129 G CA 0.871 46.034 45.100 0.106 0.000 0.724 129 G HN 1.086 nan 8.290 nan 0.000 0.514 130 A N -0.523 122.376 122.820 0.132 0.000 1.930 130 A HA 0.264 4.584 4.320 0.000 0.000 0.217 130 A C 1.937 179.597 177.584 0.127 0.000 1.175 130 A CA 2.057 54.161 52.037 0.113 0.000 0.627 130 A CB -0.348 18.723 19.000 0.119 0.000 0.815 130 A HN 1.220 nan 8.150 nan 0.000 0.443 131 F N 1.188 121.165 119.950 0.044 0.000 2.146 131 F HA -0.116 4.411 4.527 0.000 0.000 0.298 131 F C 2.436 178.270 175.800 0.056 0.000 1.096 131 F CA 2.201 60.226 58.000 0.043 0.000 1.275 131 F CB -0.506 38.519 39.000 0.042 0.000 1.008 131 F HN 0.188 nan 8.300 nan 0.000 0.480 132 T N 0.422 115.065 114.554 0.148 0.000 2.788 132 T HA -0.229 4.121 4.350 0.000 0.000 0.268 132 T C 1.937 176.611 174.700 -0.043 0.000 1.044 132 T CA 1.721 63.868 62.100 0.079 0.000 1.139 132 T CB -0.294 68.675 68.868 0.169 0.000 0.867 132 T HN 0.263 nan 8.240 nan 0.000 0.454 133 K N 1.074 121.458 120.400 -0.027 0.000 2.057 133 K HA 0.063 4.383 4.320 0.000 0.000 0.206 133 K C 2.459 179.000 176.600 -0.100 0.000 1.050 133 K CA 1.113 57.374 56.287 -0.043 0.000 0.935 133 K CB -0.292 32.203 32.500 -0.008 0.000 0.715 133 K HN 0.249 nan 8.250 nan 0.000 0.439 134 A N 0.823 123.555 122.820 -0.148 0.000 1.930 134 A HA -0.079 4.241 4.320 0.000 0.000 0.217 134 A C 2.053 179.480 177.584 -0.261 0.000 1.175 134 A CA 1.548 53.476 52.037 -0.181 0.000 0.627 134 A CB -0.571 18.335 19.000 -0.157 0.000 0.815 134 A HN 0.307 nan 8.150 nan 0.000 0.443 135 V N -2.867 116.797 119.914 -0.417 0.000 3.573 135 V HA 0.155 4.275 4.120 0.000 0.000 0.270 135 V C 0.525 176.475 176.094 -0.240 0.000 1.221 135 V CA 1.014 63.087 62.300 -0.377 0.000 1.163 135 V CB -0.949 30.552 31.823 -0.538 0.000 0.847 135 V HN 0.580 nan 8.190 nan 0.000 0.468 136 D N 0.374 120.672 120.400 -0.171 0.000 2.705 136 D HA -0.195 4.445 4.640 0.000 0.000 0.240 136 D C 0.267 176.512 176.300 -0.092 0.000 1.137 136 D CA 0.985 54.922 54.000 -0.105 0.000 0.677 136 D CB -1.046 39.699 40.800 -0.092 0.000 1.049 136 D HN 0.474 nan 8.370 nan 0.000 0.427 137 M N 0.652 120.213 119.600 -0.066 0.000 2.785 137 M HA 0.215 4.696 4.480 0.000 0.000 0.374 137 M C 0.123 176.466 176.300 0.072 0.000 1.221 137 M CA -0.183 55.114 55.300 -0.004 0.000 0.912 137 M CB 0.093 32.694 32.600 0.003 0.000 1.355 137 M HN 0.090 nan 8.290 nan 0.000 0.513 138 E N 1.261 121.484 120.200 0.038 0.000 2.373 138 E HA 0.307 4.657 4.350 0.000 0.000 0.267 138 E C -0.691 175.938 176.600 0.049 0.000 1.032 138 E CA -0.314 56.116 56.400 0.049 0.000 0.889 138 E CB 1.580 31.297 29.700 0.029 0.000 0.984 138 E HN 0.129 nan 8.360 nan 0.000 0.425 139 L N 2.663 123.918 121.223 0.055 0.000 2.343 139 L HA 0.228 4.568 4.340 0.000 0.000 0.275 139 L C -0.510 176.380 176.870 0.033 0.000 1.056 139 L CA -0.421 54.448 54.840 0.049 0.000 0.804 139 L CB 1.071 43.164 42.059 0.056 0.000 1.203 139 L HN 0.346 nan 8.230 nan 0.000 0.440 140 D N 2.559 122.975 120.400 0.028 0.000 2.548 140 D HA 0.015 4.655 4.640 0.000 0.000 0.231 140 D C -0.014 176.298 176.300 0.019 0.000 1.142 140 D CA 0.293 54.305 54.000 0.020 0.000 0.866 140 D CB 0.242 41.052 40.800 0.018 0.000 1.190 140 D HN 0.512 nan 8.370 nan 0.000 0.469 141 L N 1.982 123.215 121.223 0.016 0.000 2.529 141 L HA 0.016 4.356 4.340 0.000 0.000 0.287 141 L C -0.083 176.795 176.870 0.013 0.000 1.241 141 L CA 0.390 55.239 54.840 0.014 0.000 0.857 141 L CB 0.346 42.412 42.059 0.012 0.000 1.113 141 L HN 0.363 nan 8.230 nan 0.000 0.504 142 S N 3.704 119.411 115.700 0.012 0.000 2.456 142 S HA 0.679 5.149 4.470 0.000 0.000 0.316 142 S C 0.780 175.384 174.600 0.007 0.000 1.089 142 S CA -0.340 57.866 58.200 0.010 0.000 1.101 142 S CB 1.448 64.654 63.200 0.009 0.000 0.995 142 S HN 0.892 nan 8.310 nan 0.000 0.468 143 A N 3.267 126.091 122.820 0.006 0.000 1.897 143 A HA 0.002 4.322 4.320 0.000 0.000 0.215 143 A C 2.059 179.645 177.584 0.003 0.000 1.181 143 A CA 1.564 53.604 52.037 0.005 0.000 0.620 143 A CB -1.092 17.910 19.000 0.005 0.000 0.821 143 A HN 1.202 nan 8.150 nan 0.000 0.443 144 V N -2.367 117.550 119.914 0.004 0.000 2.548 144 V HA -0.035 4.085 4.120 0.000 0.000 0.249 144 V C 2.114 178.208 176.094 0.000 0.000 1.055 144 V CA 1.593 63.894 62.300 0.003 0.000 1.065 144 V CB -0.835 30.991 31.823 0.005 0.000 0.681 144 V HN 0.411 nan 8.190 nan 0.000 0.462 145 L N 0.302 121.526 121.223 0.001 0.000 2.477 145 L HA 0.498 4.838 4.340 0.000 0.000 0.220 145 L C 2.048 178.917 176.870 -0.001 0.000 1.106 145 L CA 0.857 55.695 54.840 -0.002 0.000 0.851 145 L CB -0.096 41.961 42.059 -0.002 0.000 0.994 145 L HN 0.600 nan 8.230 nan 0.000 0.462 146 G N 0.945 109.746 108.800 0.002 0.000 4.890 146 G HA2 -0.309 3.651 3.960 0.000 0.000 0.221 146 G HA3 -0.309 3.651 3.960 0.000 0.000 0.221 146 G C 0.233 175.136 174.900 0.006 0.000 1.472 146 G CA 0.194 45.295 45.100 0.003 0.000 0.962 146 G HN 0.435 nan 8.290 nan 0.000 0.671 147 N N 1.136 119.840 118.700 0.007 0.000 2.476 147 N HA 0.533 5.273 4.740 0.000 0.000 0.276 147 N C 0.177 175.696 175.510 0.015 0.000 1.204 147 N CA -0.118 52.939 53.050 0.012 0.000 0.974 147 N CB 1.207 39.702 38.487 0.013 0.000 1.204 147 N HN 0.668 nan 8.380 nan 0.000 0.543 148 V N 1.142 121.067 119.914 0.019 0.000 2.617 148 V HA 0.047 4.167 4.120 0.000 0.000 0.304 148 V C 0.890 177.003 176.094 0.031 0.000 1.040 148 V CA 0.191 62.505 62.300 0.025 0.000 1.149 148 V CB -0.449 31.390 31.823 0.026 0.000 0.914 148 V HN 0.583 nan 8.190 nan 0.000 0.487 149 R N 2.324 122.845 120.500 0.035 0.000 3.084 149 R HA 0.576 4.916 4.340 0.000 0.000 0.234 149 R C -0.188 176.150 176.300 0.064 0.000 1.433 149 R CA -0.835 55.289 56.100 0.041 0.000 1.053 149 R CB 1.157 31.472 30.300 0.025 0.000 1.449 149 R HN 0.617 nan 8.270 nan 0.000 0.505 150 S N 0.271 116.017 115.700 0.077 0.000 2.554 150 S HA 0.277 4.747 4.470 0.000 0.000 0.278 150 S C -0.317 174.357 174.600 0.123 0.000 1.242 150 S CA -0.496 57.780 58.200 0.125 0.000 1.051 150 S CB 0.530 63.814 63.200 0.140 0.000 0.986 150 S HN 0.247 nan 8.310 nan 0.000 0.502 151 K N 1.912 122.418 120.400 0.177 0.000 2.336 151 K HA 0.104 4.424 4.320 0.000 0.000 0.262 151 K C 0.340 177.064 176.600 0.207 0.000 0.992 151 K CA -0.151 56.247 56.287 0.184 0.000 0.927 151 K CB 0.336 32.960 32.500 0.207 0.000 0.956 151 K HN 0.517 nan 8.250 nan 0.000 0.495 152 R N 2.362 122.955 120.500 0.155 0.000 2.298 152 R HA 0.119 4.459 4.340 0.000 0.000 0.310 152 R C -1.181 175.254 176.300 0.226 0.000 1.068 152 R CA -0.030 56.149 56.100 0.132 0.000 0.957 152 R CB 0.219 30.566 30.300 0.078 0.000 1.003 152 R HN 0.592 nan 8.270 nan 0.000 0.454 153 Y N -0.375 120.048 120.300 0.204 0.000 2.670 153 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 153 Y C -1.460 174.590 175.900 0.250 0.000 1.185 153 Y CA -1.240 56.966 58.100 0.176 0.000 1.053 153 Y CB 1.157 39.689 38.460 0.120 0.000 1.298 153 Y HN 0.505 nan 8.280 nan 0.000 0.459 154 S N 1.665 117.626 115.700 0.435 0.000 2.549 154 S HA 0.890 5.360 4.470 0.000 0.000 0.280 154 S C -1.708 173.088 174.600 0.326 0.000 1.109 154 S CA -0.817 57.596 58.200 0.355 0.000 0.905 154 S CB 1.712 65.098 63.200 0.310 0.000 1.081 154 S HN 0.859 nan 8.310 nan 0.000 0.477 155 L N 1.679 123.050 121.223 0.248 0.000 2.388 155 L HA 0.717 5.057 4.340 0.000 0.000 0.264 155 L C -0.996 175.892 176.870 0.031 0.000 0.998 155 L CA -1.260 53.658 54.840 0.129 0.000 0.817 155 L CB 2.181 44.314 42.059 0.122 0.000 1.338 155 L HN 0.511 nan 8.230 nan 0.000 0.414 156 V N 2.938 122.850 119.914 -0.004 0.000 2.472 156 V HA 0.510 4.630 4.120 0.000 0.000 0.290 156 V C -0.180 175.848 176.094 -0.110 0.000 1.037 156 V CA -0.294 61.972 62.300 -0.055 0.000 0.908 156 V CB 1.908 33.721 31.823 -0.017 0.000 0.985 156 V HN 0.461 nan 8.190 nan 0.000 0.454 157 I N 3.766 124.210 120.570 -0.209 0.000 2.545 157 I HA 0.507 4.677 4.170 0.000 0.000 0.292 157 I C -0.272 175.761 176.117 -0.141 0.000 1.040 157 I CA -0.285 60.874 61.300 -0.236 0.000 1.068 157 I CB 2.156 39.836 38.000 -0.532 0.000 1.251 157 I HN 0.556 nan 8.210 nan 0.000 0.424 158 E N 4.078 124.244 120.200 -0.057 0.000 2.244 158 E HA 0.211 4.562 4.350 0.000 0.000 0.260 158 E C -1.200 175.417 176.600 0.028 0.000 0.884 158 E CA -0.517 55.882 56.400 -0.003 0.000 0.777 158 E CB 1.468 31.169 29.700 0.002 0.000 1.197 158 E HN 0.611 nan 8.360 nan 0.000 0.416 159 D N 2.596 123.036 120.400 0.067 0.000 2.699 159 D HA -0.197 4.443 4.640 0.000 0.000 0.239 159 D C 0.786 177.135 176.300 0.081 0.000 1.136 159 D CA 1.711 55.755 54.000 0.075 0.000 0.668 159 D CB -1.133 39.696 40.800 0.048 0.000 1.060 159 D HN 0.950 nan 8.370 nan 0.000 0.429 160 G N -1.654 107.220 108.800 0.123 0.000 2.175 160 G HA2 -0.290 3.670 3.960 0.000 0.000 0.265 160 G HA3 -0.290 3.670 3.960 0.000 0.000 0.265 160 G C 0.442 175.385 174.900 0.072 0.000 0.979 160 G CA 0.543 45.721 45.100 0.129 0.000 0.663 160 G HN 0.960 nan 8.290 nan 0.000 0.533 161 V N 0.858 120.793 119.914 0.035 0.000 2.435 161 V HA 0.525 4.645 4.120 0.000 0.000 0.290 161 V C 0.867 176.953 176.094 -0.012 0.000 1.030 161 V CA -0.898 61.411 62.300 0.014 0.000 0.881 161 V CB 1.931 33.760 31.823 0.010 0.000 0.983 161 V HN 0.200 nan 8.190 nan 0.000 0.445 162 V N 4.824 124.730 119.914 -0.014 0.000 2.479 162 V HA 0.152 4.272 4.120 0.000 0.000 0.281 162 V C 1.357 177.437 176.094 -0.023 0.000 1.031 162 V CA 0.825 63.108 62.300 -0.028 0.000 1.038 162 V CB 0.968 32.777 31.823 -0.024 0.000 0.981 162 V HN 1.135 nan 8.190 nan 0.000 0.478 163 T N 0.934 115.473 114.554 -0.026 0.000 2.985 163 T HA 0.291 4.641 4.350 0.000 0.000 0.254 163 T C 0.437 175.132 174.700 -0.009 0.000 1.021 163 T CA -0.146 61.945 62.100 -0.015 0.000 0.957 163 T CB 0.416 69.275 68.868 -0.014 0.000 1.047 163 T HN 0.423 nan 8.240 nan 0.000 0.511 164 K N 1.203 121.599 120.400 -0.006 0.000 2.525 164 K HA 0.616 4.936 4.320 0.000 0.000 0.254 164 K C -1.818 174.793 176.600 0.018 0.000 0.934 164 K CA -0.504 55.788 56.287 0.008 0.000 0.802 164 K CB 3.109 35.620 32.500 0.017 0.000 1.295 164 K HN 0.016 nan 8.250 nan 0.000 0.433 165 V N 2.535 122.459 119.914 0.018 0.000 2.444 165 V HA 0.376 4.497 4.120 0.000 0.000 0.294 165 V C -0.682 175.443 176.094 0.050 0.000 1.022 165 V CA -0.937 61.378 62.300 0.025 0.000 0.850 165 V CB 1.502 33.315 31.823 -0.017 0.000 0.992 165 V HN 0.671 nan 8.190 nan 0.000 0.426 166 N N 3.134 121.895 118.700 0.102 0.000 2.626 166 N HA 0.509 5.249 4.740 0.000 0.000 0.249 166 N C -1.086 174.516 175.510 0.153 0.000 1.021 166 N CA -0.209 52.906 53.050 0.109 0.000 0.886 166 N CB 2.260 40.820 38.487 0.122 0.000 1.149 166 N HN 0.469 nan 8.380 nan 0.000 0.517 167 V N 1.623 121.602 119.914 0.108 0.000 2.483 167 V HA 0.271 4.391 4.120 0.000 0.000 0.295 167 V C -0.253 175.898 176.094 0.094 0.000 1.035 167 V CA -0.615 61.765 62.300 0.133 0.000 0.896 167 V CB 1.345 33.210 31.823 0.070 0.000 0.986 167 V HN 0.513 nan 8.190 nan 0.000 0.447 168 E N 7.024 127.285 120.200 0.102 0.000 2.415 168 E HA 0.100 4.450 4.350 0.000 0.000 0.263 168 E C -1.757 174.870 176.600 0.045 0.000 0.995 168 E CA -1.443 54.991 56.400 0.056 0.000 0.915 168 E CB 1.150 30.876 29.700 0.043 0.000 0.951 168 E HN 0.533 nan 8.360 nan 0.000 0.449 169 P HA -0.138 nan 4.420 nan 0.000 0.218 169 P C 0.527 177.840 177.300 0.021 0.000 1.149 169 P CA 1.178 64.291 63.100 0.022 0.000 0.817 169 P CB 0.267 31.975 31.700 0.014 0.000 0.785 170 D N -2.532 117.881 120.400 0.021 0.000 2.368 170 D HA 0.155 4.795 4.640 0.000 0.000 0.218 170 D C 1.390 177.708 176.300 0.030 0.000 1.112 170 D CA 0.224 54.237 54.000 0.021 0.000 0.834 170 D CB -0.679 40.130 40.800 0.015 0.000 0.953 170 D HN 0.187 nan 8.370 nan 0.000 0.505 171 G N 0.817 109.643 108.800 0.043 0.000 2.234 171 G HA2 -0.387 3.573 3.960 0.000 0.000 0.260 171 G HA3 -0.387 3.573 3.960 0.000 0.000 0.260 171 G C 1.102 176.036 174.900 0.058 0.000 0.987 171 G CA 0.720 45.856 45.100 0.060 0.000 0.625 171 G HN 0.500 nan 8.290 nan 0.000 0.532 172 K N -0.507 119.915 120.400 0.036 0.000 2.585 172 K HA 0.328 4.648 4.320 0.000 0.000 0.210 172 K C 1.665 178.268 176.600 0.005 0.000 1.504 172 K CA 0.243 56.545 56.287 0.026 0.000 1.029 172 K CB 0.669 33.182 32.500 0.023 0.000 1.332 172 K HN 0.402 nan 8.250 nan 0.000 0.569 173 G N 1.175 109.973 108.800 -0.003 0.000 2.570 173 G HA2 0.362 4.322 3.960 0.000 0.000 0.276 173 G HA3 0.362 4.322 3.960 0.000 0.000 0.276 173 G C -0.461 174.406 174.900 -0.056 0.000 1.346 173 G CA -0.429 44.660 45.100 -0.019 0.000 1.034 173 G HN 0.051 nan 8.290 nan 0.000 0.512 174 L N 1.171 122.358 121.223 -0.059 0.000 2.457 174 L HA 0.350 4.690 4.340 0.000 0.000 0.252 174 L C 0.840 177.665 176.870 -0.075 0.000 1.132 174 L CA -0.277 54.504 54.840 -0.099 0.000 0.938 174 L CB 1.110 43.127 42.059 -0.071 0.000 1.246 174 L HN 0.903 nan 8.230 nan 0.000 0.476 175 T N -4.191 110.320 114.554 -0.072 0.000 2.709 175 T HA -0.031 4.319 4.350 0.000 0.000 0.147 175 T C 1.567 176.249 174.700 -0.031 0.000 0.821 175 T CA 0.621 62.696 62.100 -0.041 0.000 0.830 175 T CB -0.163 68.691 68.868 -0.023 0.000 2.347 175 T HN 0.379 nan 8.240 nan 0.000 0.351 176 C N 3.062 122.358 119.300 -0.006 0.000 2.456 176 C HA 0.282 4.742 4.460 0.000 0.000 0.279 176 C C 2.737 177.757 174.990 0.050 0.000 1.427 176 C CA 0.664 59.692 59.018 0.018 0.000 1.778 176 C CB -1.951 25.806 27.740 0.028 0.000 1.842 176 C HN 0.771 nan 8.230 nan 0.000 0.531 177 S N 0.271 116.000 115.700 0.049 0.000 2.593 177 S HA 0.316 4.786 4.470 0.000 0.000 0.217 177 S C 0.425 175.158 174.600 0.221 0.000 0.966 177 S CA -0.195 58.092 58.200 0.143 0.000 0.914 177 S CB -0.568 62.713 63.200 0.135 0.000 0.776 177 S HN 0.701 nan 8.310 nan 0.000 0.523 178 L N 1.010 122.265 121.223 0.053 0.000 2.436 178 L HA 0.421 4.761 4.340 0.000 0.000 0.265 178 L C 1.889 178.645 176.870 -0.190 0.000 1.168 178 L CA -0.230 54.608 54.840 -0.003 0.000 0.815 178 L CB 0.250 42.257 42.059 -0.087 0.000 1.109 178 L HN 0.234 nan 8.230 nan 0.000 0.462 179 A N 3.265 125.664 122.820 -0.702 0.000 1.917 179 A HA -0.117 4.203 4.320 0.000 0.000 0.219 179 A C -0.355 176.979 177.584 -0.416 0.000 1.182 179 A CA 1.760 53.167 52.037 -1.049 0.000 0.633 179 A CB -1.681 16.516 19.000 -1.339 0.000 0.819 179 A HN 0.733 nan 8.150 nan 0.000 0.448 180 P HA -0.138 nan 4.420 nan 0.000 0.218 180 P C 1.245 178.484 177.300 -0.102 0.000 1.148 180 P CA 1.444 64.448 63.100 -0.160 0.000 0.822 180 P CB -0.112 31.514 31.700 -0.125 0.000 0.784 181 N N -0.531 118.119 118.700 -0.082 0.000 2.142 181 N HA -0.097 4.643 4.740 0.000 0.000 0.186 181 N C 1.652 177.152 175.510 -0.016 0.000 1.023 181 N CA 1.037 54.067 53.050 -0.034 0.000 0.852 181 N CB -0.714 37.768 38.487 -0.009 0.000 0.998 181 N HN -0.055 nan 8.380 nan 0.000 0.424 182 I N 0.576 121.140 120.570 -0.010 0.000 2.315 182 I HA -0.194 3.976 4.170 0.000 0.000 0.248 182 I C 2.192 178.307 176.117 -0.004 0.000 1.117 182 I CA 0.656 61.971 61.300 0.026 0.000 1.404 182 I CB -0.634 37.428 38.000 0.102 0.000 1.071 182 I HN 0.305 nan 8.210 nan 0.000 0.419 183 L N 0.761 121.957 121.223 -0.045 0.000 2.017 183 L HA -0.250 4.090 4.340 0.000 0.000 0.208 183 L C 2.844 179.697 176.870 -0.028 0.000 1.073 183 L CA 2.188 57.001 54.840 -0.046 0.000 0.745 183 L CB -0.230 41.782 42.059 -0.078 0.000 0.894 183 L HN 0.353 nan 8.230 nan 0.000 0.432 184 S N -0.993 114.689 115.700 -0.030 0.000 2.368 184 S HA -0.269 4.201 4.470 0.000 0.000 0.225 184 S C 1.742 176.336 174.600 -0.009 0.000 1.030 184 S CA 1.160 59.348 58.200 -0.020 0.000 0.999 184 S CB -0.491 62.696 63.200 -0.022 0.000 0.844 184 S HN 0.539 nan 8.310 nan 0.000 0.459 185 Q N 0.958 120.756 119.800 -0.003 0.000 2.124 185 Q HA 0.077 4.418 4.340 0.000 0.000 0.202 185 Q C 2.259 178.262 176.000 0.005 0.000 0.977 185 Q CA 1.436 57.241 55.803 0.004 0.000 0.850 185 Q CB -0.532 28.213 28.738 0.012 0.000 0.901 185 Q HN 0.551 nan 8.270 nan 0.000 0.429 186 L N -0.036 121.190 121.223 0.005 0.000 2.201 186 L HA -0.035 4.305 4.340 0.000 0.000 0.212 186 L C 1.358 178.231 176.870 0.005 0.000 1.105 186 L CA 0.507 55.352 54.840 0.007 0.000 0.775 186 L CB -0.412 41.653 42.059 0.010 0.000 0.913 186 L HN 0.138 nan 8.230 nan 0.000 0.440 187 G N 0.000 108.800 108.800 -0.000 0.000 5.446 187 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 187 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925