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 1c6v_1_A DATA FIRST_RESID 55 DATA SEQUENCE NSDLGTWQMD CTHLEGKIVI VAVHVASGFI EAEVIPQETG RQTALFLLKL DATA SEQUENCE AGRWPITHLH TDNGANFASQ EVKMVAWWAG IEHTFGXXXX XXXXXXXEAM DATA SEQUENCE NHHLKNQIDR IREQANSVET IVLMAVHCMN HKRRGGIGDM TPAERLINMI DATA SEQUENCE TTEQEIQFQ 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 55 N HA 0.000 nan 4.740 nan 0.000 0.220 55 N C 0.000 175.453 175.510 -0.095 0.000 1.280 55 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 55 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 56 S N 1.118 116.752 115.700 -0.110 0.000 2.942 56 S HA 0.045 4.517 4.470 0.003 0.000 0.244 56 S C -0.584 173.929 174.600 -0.145 0.000 1.011 56 S CA 0.229 58.338 58.200 -0.152 0.000 1.102 56 S CB -1.126 61.998 63.200 -0.127 0.000 0.812 56 S HN 0.282 nan 8.310 nan 0.000 0.486 57 D N 1.049 121.354 120.400 -0.159 0.000 2.417 57 D HA 0.024 4.666 4.640 0.003 0.000 0.250 57 D C 1.245 177.446 176.300 -0.165 0.000 1.166 57 D CA -0.349 53.529 54.000 -0.204 0.000 0.881 57 D CB 0.434 40.974 40.800 -0.433 0.000 1.164 57 D HN -0.008 nan 8.370 nan 0.000 0.467 58 L N 3.997 125.182 121.223 -0.064 0.000 2.270 58 L HA 0.001 4.343 4.340 0.003 0.000 0.217 58 L C 1.861 178.860 176.870 0.215 0.000 1.107 58 L CA 2.225 57.116 54.840 0.086 0.000 0.772 58 L CB -0.609 41.502 42.059 0.088 0.000 0.902 58 L HN 0.662 nan 8.230 nan 0.000 0.439 59 G N -2.160 106.678 108.800 0.064 0.000 3.042 59 G HA2 -0.002 3.960 3.960 0.003 0.000 0.212 59 G HA3 -0.002 3.960 3.960 0.003 0.000 0.212 59 G C 0.524 175.612 174.900 0.314 0.000 1.166 59 G CA 0.250 45.470 45.100 0.201 0.000 0.767 59 G HN 0.378 nan 8.290 nan 0.000 0.546 60 T N 1.297 115.936 114.554 0.142 0.000 2.799 60 T HA 0.291 4.643 4.350 0.003 0.000 0.296 60 T C -1.073 173.784 174.700 0.261 0.000 0.947 60 T CA 0.233 62.445 62.100 0.187 0.000 1.141 60 T CB 0.733 69.595 68.868 -0.010 0.000 0.891 60 T HN 0.238 nan 8.240 nan 0.000 0.533 61 W N 1.753 123.115 121.300 0.105 0.000 2.936 61 W HA 0.438 5.099 4.660 0.003 0.000 0.338 61 W C -0.383 176.182 176.519 0.076 0.000 1.121 61 W CA -0.847 56.562 57.345 0.106 0.000 1.209 61 W CB 1.518 31.074 29.460 0.160 0.000 1.420 61 W HN 0.447 nan 8.180 nan 0.000 0.516 62 Q N 3.195 123.106 119.800 0.184 0.000 2.340 62 Q HA 0.568 4.910 4.340 0.003 0.000 0.268 62 Q C -0.808 175.228 176.000 0.060 0.000 1.031 62 Q CA -0.910 54.942 55.803 0.081 0.000 0.804 62 Q CB 2.760 31.494 28.738 -0.007 0.000 1.286 62 Q HN 0.397 nan 8.270 nan 0.000 0.448 63 M N 3.192 122.755 119.600 -0.062 0.000 2.036 63 M HA 0.246 4.728 4.480 0.003 0.000 0.337 63 M C -1.245 174.870 176.300 -0.308 0.000 1.012 63 M CA -0.523 54.709 55.300 -0.112 0.000 0.962 63 M CB 0.800 33.377 32.600 -0.039 0.000 1.423 63 M HN 0.540 nan 8.290 nan 0.000 0.405 64 D N 1.390 121.726 120.400 -0.107 0.000 2.340 64 D HA 0.466 5.108 4.640 0.003 0.000 0.251 64 D C -0.792 175.572 176.300 0.106 0.000 1.080 64 D CA -0.432 53.543 54.000 -0.042 0.000 0.971 64 D CB 1.531 42.328 40.800 -0.005 0.000 1.137 64 D HN 0.404 nan 8.370 nan 0.000 0.475 65 C N 1.146 120.567 119.300 0.202 0.000 2.535 65 C HA 0.808 5.270 4.460 0.003 0.000 0.319 65 C C -0.235 174.833 174.990 0.129 0.000 1.171 65 C CA -0.044 59.088 59.018 0.189 0.000 1.394 65 C CB 0.215 28.137 27.740 0.303 0.000 1.990 65 C HN 0.858 nan 8.230 nan 0.000 0.466 66 T N 1.903 116.496 114.554 0.065 0.000 2.626 66 T HA 0.703 5.055 4.350 0.003 0.000 0.279 66 T C -1.384 173.344 174.700 0.047 0.000 0.983 66 T CA -0.380 61.792 62.100 0.120 0.000 1.059 66 T CB 1.365 70.291 68.868 0.096 0.000 1.396 66 T HN 0.727 nan 8.240 nan 0.000 0.519 67 H N -0.727 118.355 119.070 0.021 0.000 2.771 67 H HA 0.811 5.369 4.556 0.003 0.000 0.361 67 H C -1.369 173.968 175.328 0.015 0.000 1.108 67 H CA -0.659 55.399 56.048 0.016 0.000 1.201 67 H CB 1.776 31.547 29.762 0.015 0.000 1.681 67 H HN 0.687 nan 8.280 nan 0.000 0.534 68 L N 1.897 123.180 121.223 0.101 0.000 2.562 68 L HA 0.324 4.666 4.340 0.003 0.000 0.266 68 L C -0.227 176.673 176.870 0.050 0.000 0.949 68 L CA -0.239 54.639 54.840 0.063 0.000 0.879 68 L CB 1.421 43.502 42.059 0.036 0.000 1.278 68 L HN 0.907 nan 8.230 nan 0.000 0.404 69 E N 3.991 124.219 120.200 0.047 0.000 2.539 69 E HA -0.265 4.087 4.350 0.003 0.000 0.253 69 E C 1.014 177.640 176.600 0.044 0.000 1.145 69 E CA 0.965 57.387 56.400 0.037 0.000 0.738 69 E CB -1.317 28.398 29.700 0.025 0.000 1.308 69 E HN 1.455 nan 8.360 nan 0.000 0.409 70 G N -0.707 108.135 108.800 0.070 0.000 2.179 70 G HA2 -0.340 3.622 3.960 0.003 0.000 0.260 70 G HA3 -0.340 3.622 3.960 0.003 0.000 0.260 70 G C 0.443 175.384 174.900 0.068 0.000 0.977 70 G CA 0.920 46.069 45.100 0.082 0.000 0.641 70 G HN 0.171 nan 8.290 nan 0.000 0.533 71 K N -0.268 120.153 120.400 0.035 0.000 2.209 71 K HA 0.738 5.060 4.320 0.003 0.000 0.238 71 K C 0.183 176.720 176.600 -0.105 0.000 1.028 71 K CA -0.586 55.691 56.287 -0.017 0.000 0.935 71 K CB 1.046 33.541 32.500 -0.009 0.000 1.162 71 K HN 0.226 nan 8.250 nan 0.000 0.485 72 I N 1.321 121.790 120.570 -0.168 0.000 2.410 72 I HA 0.140 4.312 4.170 0.003 0.000 0.286 72 I C -0.820 175.207 176.117 -0.150 0.000 1.009 72 I CA -0.825 60.290 61.300 -0.310 0.000 1.111 72 I CB 1.920 39.706 38.000 -0.358 0.000 1.262 72 I HN 0.007 nan 8.210 nan 0.000 0.443 73 V N 7.500 127.346 119.914 -0.113 0.000 2.328 73 V HA 0.315 4.437 4.120 0.003 0.000 0.278 73 V C 0.061 176.117 176.094 -0.064 0.000 1.021 73 V CA -0.547 61.722 62.300 -0.053 0.000 0.838 73 V CB 1.555 33.370 31.823 -0.013 0.000 0.999 73 V HN 0.447 nan 8.190 nan 0.000 0.447 74 I N 6.436 126.942 120.570 -0.105 0.000 2.519 74 I HA 0.467 4.639 4.170 0.003 0.000 0.287 74 I C -0.165 175.814 176.117 -0.229 0.000 1.047 74 I CA 0.609 61.784 61.300 -0.208 0.000 1.381 74 I CB 1.308 39.066 38.000 -0.403 0.000 1.417 74 I HN 0.364 nan 8.210 nan 0.000 0.540 75 V N 6.311 126.117 119.914 -0.179 0.000 2.925 75 V HA 0.891 5.013 4.120 0.003 0.000 0.311 75 V C -0.695 175.395 176.094 -0.006 0.000 1.104 75 V CA -0.651 61.609 62.300 -0.065 0.000 0.954 75 V CB 1.654 33.477 31.823 -0.000 0.000 1.022 75 V HN 0.908 nan 8.190 nan 0.000 0.427 76 A N 3.017 125.928 122.820 0.152 0.000 2.408 76 A HA 0.851 5.173 4.320 0.003 0.000 0.295 76 A C -1.402 176.287 177.584 0.175 0.000 1.040 76 A CA -0.458 51.756 52.037 0.296 0.000 0.707 76 A CB 1.796 21.201 19.000 0.675 0.000 1.235 76 A HN 0.665 nan 8.150 nan 0.000 0.418 77 V N 3.094 123.001 119.914 -0.011 0.000 2.581 77 V HA 0.323 4.445 4.120 0.003 0.000 0.303 77 V C 0.187 175.934 176.094 -0.579 0.000 1.041 77 V CA -0.561 61.588 62.300 -0.253 0.000 0.907 77 V CB 1.765 33.489 31.823 -0.166 0.000 0.994 77 V HN 0.934 nan 8.190 nan 0.000 0.442 78 H N 4.363 122.861 119.070 -0.954 0.000 2.982 78 H HA 0.154 4.711 4.556 0.003 0.000 0.261 78 H C 1.019 176.035 175.328 -0.521 0.000 1.603 78 H CA -0.301 55.072 56.048 -1.124 0.000 1.398 78 H CB 0.930 30.006 29.762 -1.144 0.000 1.693 78 H HN 0.572 nan 8.280 nan 0.000 0.535 79 V N 4.004 123.549 119.914 -0.615 0.000 2.402 79 V HA -0.405 3.717 4.120 0.003 0.000 0.264 79 V C 2.442 178.275 176.094 -0.435 0.000 1.112 79 V CA 2.323 64.364 62.300 -0.431 0.000 1.110 79 V CB -0.937 30.702 31.823 -0.307 0.000 0.689 79 V HN 0.808 nan 8.190 nan 0.000 0.459 80 A N -1.119 121.293 122.820 -0.680 0.000 2.169 80 A HA 0.174 4.496 4.320 0.003 0.000 0.212 80 A C 1.817 179.275 177.584 -0.209 0.000 1.153 80 A CA 1.305 53.102 52.037 -0.400 0.000 0.756 80 A CB -0.092 18.696 19.000 -0.353 0.000 0.813 80 A HN 0.742 nan 8.150 nan 0.000 0.471 81 S N -3.051 112.541 115.700 -0.180 0.000 4.057 81 S HA 0.600 5.072 4.470 0.003 0.000 0.197 81 S C 0.881 175.425 174.600 -0.094 0.000 1.154 81 S CA 0.504 58.678 58.200 -0.043 0.000 1.556 81 S CB 0.342 63.604 63.200 0.104 0.000 1.405 81 S HN 0.919 nan 8.310 nan 0.000 0.786 82 G N -0.101 108.659 108.800 -0.067 0.000 4.818 82 G HA2 0.270 4.232 3.960 0.003 0.000 0.253 82 G HA3 0.270 4.232 3.960 0.003 0.000 0.253 82 G C -0.637 174.181 174.900 -0.137 0.000 0.986 82 G CA -0.479 44.549 45.100 -0.120 0.000 0.785 82 G HN 0.406 nan 8.290 nan 0.000 0.325 83 F N 2.352 122.138 119.950 -0.273 0.000 2.506 83 F HA 0.404 4.933 4.527 0.004 0.000 0.353 83 F C 0.548 176.154 175.800 -0.323 0.000 1.194 83 F CA -0.392 57.413 58.000 -0.325 0.000 1.048 83 F CB 0.123 38.842 39.000 -0.469 0.000 1.160 83 F HN -0.077 nan 8.300 nan 0.000 0.598 84 I N 5.088 125.474 120.570 -0.308 0.000 2.474 84 I HA 0.148 4.320 4.170 0.003 0.000 0.287 84 I C -0.046 176.070 176.117 -0.001 0.000 1.048 84 I CA 0.229 61.448 61.300 -0.135 0.000 1.383 84 I CB 0.755 38.673 38.000 -0.136 0.000 1.412 84 I HN 0.423 nan 8.210 nan 0.000 0.531 85 E N 5.146 125.499 120.200 0.256 0.000 2.263 85 E HA 0.782 5.134 4.350 0.003 0.000 0.268 85 E C -1.342 175.526 176.600 0.447 0.000 0.884 85 E CA -0.745 55.929 56.400 0.458 0.000 0.766 85 E CB 2.315 32.493 29.700 0.796 0.000 1.196 85 E HN 0.683 nan 8.360 nan 0.000 0.416 86 A N 3.163 126.207 122.820 0.373 0.000 2.608 86 A HA 0.710 5.032 4.320 0.003 0.000 0.292 86 A C -1.349 176.406 177.584 0.284 0.000 1.066 86 A CA -0.761 51.450 52.037 0.290 0.000 0.676 86 A CB 1.753 20.830 19.000 0.129 0.000 1.277 86 A HN 0.677 nan 8.150 nan 0.000 0.413 87 E N -0.631 119.708 120.200 0.231 0.000 2.432 87 E HA 0.537 4.889 4.350 0.003 0.000 0.279 87 E C -1.694 174.972 176.600 0.109 0.000 1.099 87 E CA -1.021 55.492 56.400 0.189 0.000 0.859 87 E CB 1.279 31.131 29.700 0.253 0.000 1.402 87 E HN 0.506 nan 8.360 nan 0.000 0.451 88 V N 2.101 122.064 119.914 0.082 0.000 2.383 88 V HA 0.308 4.430 4.120 0.003 0.000 0.275 88 V C 0.304 176.423 176.094 0.041 0.000 1.036 88 V CA -0.555 61.767 62.300 0.037 0.000 0.889 88 V CB 0.584 32.420 31.823 0.022 0.000 0.985 88 V HN 0.566 nan 8.190 nan 0.000 0.459 89 I N 4.704 125.281 120.570 0.011 0.000 2.312 89 I HA 0.463 4.635 4.170 0.003 0.000 0.290 89 I C -1.175 174.932 176.117 -0.017 0.000 1.008 89 I CA -2.245 59.063 61.300 0.014 0.000 1.226 89 I CB 1.838 39.843 38.000 0.008 0.000 1.371 89 I HN 0.401 nan 8.210 nan 0.000 0.468 90 P HA -0.148 nan 4.420 nan 0.000 0.227 90 P C -0.065 177.222 177.300 -0.020 0.000 1.145 90 P CA 1.290 64.385 63.100 -0.010 0.000 0.769 90 P CB 0.299 32.000 31.700 0.002 0.000 0.769 91 Q N -1.486 118.295 119.800 -0.031 0.000 2.479 91 Q HA 0.265 4.607 4.340 0.003 0.000 0.276 91 Q C -1.166 174.798 176.000 -0.060 0.000 0.989 91 Q CA -0.603 55.178 55.803 -0.037 0.000 0.864 91 Q CB 1.864 30.589 28.738 -0.022 0.000 1.444 91 Q HN -0.122 nan 8.270 nan 0.000 0.388 92 E N 1.783 121.943 120.200 -0.066 0.000 1.924 92 E HA 0.262 4.614 4.350 0.003 0.000 0.261 92 E C -1.235 175.307 176.600 -0.096 0.000 1.088 92 E CA 0.177 56.520 56.400 -0.096 0.000 0.909 92 E CB 0.421 30.080 29.700 -0.069 0.000 1.112 92 E HN 0.498 nan 8.360 nan 0.000 0.425 93 T N -0.854 113.636 114.554 -0.106 0.000 2.868 93 T HA 0.341 4.693 4.350 0.003 0.000 0.306 93 T C 1.134 175.772 174.700 -0.102 0.000 1.224 93 T CA -0.582 61.464 62.100 -0.091 0.000 1.012 93 T CB 1.431 70.271 68.868 -0.046 0.000 1.221 93 T HN 0.230 nan 8.240 nan 0.000 0.499 94 G N 0.706 109.459 108.800 -0.078 0.000 2.469 94 G HA2 -0.253 3.709 3.960 0.003 0.000 0.219 94 G HA3 -0.253 3.709 3.960 0.003 0.000 0.219 94 G C 1.469 176.363 174.900 -0.011 0.000 1.150 94 G CA 0.818 45.891 45.100 -0.046 0.000 0.763 94 G HN 0.672 nan 8.290 nan 0.000 0.561 95 R N 0.220 120.715 120.500 -0.009 0.000 2.112 95 R HA -0.095 4.247 4.340 0.003 0.000 0.242 95 R C 2.820 179.127 176.300 0.013 0.000 1.137 95 R CA 1.701 57.802 56.100 0.001 0.000 0.944 95 R CB -0.591 29.706 30.300 -0.004 0.000 0.857 95 R HN 0.320 nan 8.270 nan 0.000 0.435 96 Q N -0.394 119.410 119.800 0.007 0.000 2.079 96 Q HA -0.035 4.307 4.340 0.003 0.000 0.200 96 Q C 2.088 178.138 176.000 0.083 0.000 0.974 96 Q CA 1.951 57.776 55.803 0.035 0.000 0.840 96 Q CB -0.404 28.336 28.738 0.004 0.000 0.898 96 Q HN 0.398 nan 8.270 nan 0.000 0.430 97 T N 1.180 115.750 114.554 0.025 0.000 2.951 97 T HA 0.007 4.359 4.350 0.003 0.000 0.268 97 T C 1.790 176.591 174.700 0.169 0.000 1.073 97 T CA 1.067 63.208 62.100 0.069 0.000 1.134 97 T CB -0.034 68.761 68.868 -0.121 0.000 0.884 97 T HN 0.362 nan 8.240 nan 0.000 0.479 98 A N 1.354 124.239 122.820 0.108 0.000 1.861 98 A HA 0.154 4.476 4.320 0.003 0.000 0.212 98 A C 2.082 179.716 177.584 0.084 0.000 1.199 98 A CA 0.641 52.739 52.037 0.101 0.000 0.613 98 A CB -0.759 18.276 19.000 0.058 0.000 0.846 98 A HN 0.337 nan 8.150 nan 0.000 0.446 99 L N -1.337 119.924 121.223 0.064 0.000 2.261 99 L HA -0.086 4.256 4.340 0.003 0.000 0.216 99 L C 2.001 178.908 176.870 0.062 0.000 1.114 99 L CA 1.511 56.371 54.840 0.035 0.000 0.777 99 L CB -1.110 40.966 42.059 0.028 0.000 0.910 99 L HN 0.508 nan 8.230 nan 0.000 0.440 100 F N -1.191 118.778 119.950 0.032 0.000 2.147 100 F HA -0.080 4.449 4.527 0.003 0.000 0.291 100 F C 2.293 178.132 175.800 0.066 0.000 1.093 100 F CA 1.070 59.106 58.000 0.059 0.000 1.263 100 F CB -0.230 38.823 39.000 0.088 0.000 1.036 100 F HN -0.040 nan 8.300 nan 0.000 0.481 101 L N -0.189 121.217 121.223 0.304 0.000 2.079 101 L HA -0.220 4.122 4.340 0.003 0.000 0.210 101 L C 2.293 179.187 176.870 0.040 0.000 1.081 101 L CA 1.000 55.965 54.840 0.209 0.000 0.752 101 L CB -0.435 41.760 42.059 0.227 0.000 0.896 101 L HN 0.287 nan 8.230 nan 0.000 0.433 102 L N 0.197 121.428 121.223 0.013 0.000 1.994 102 L HA -0.257 4.085 4.340 0.003 0.000 0.208 102 L C 2.478 179.296 176.870 -0.087 0.000 1.071 102 L CA 1.844 56.668 54.840 -0.028 0.000 0.745 102 L CB -0.745 41.265 42.059 -0.082 0.000 0.892 102 L HN 0.148 nan 8.230 nan 0.000 0.431 103 K N -1.178 119.127 120.400 -0.159 0.000 2.211 103 K HA -0.206 4.116 4.320 0.003 0.000 0.204 103 K C 1.970 178.415 176.600 -0.258 0.000 1.047 103 K CA 1.480 57.634 56.287 -0.222 0.000 0.935 103 K CB -0.164 32.154 32.500 -0.304 0.000 0.728 103 K HN 0.240 nan 8.250 nan 0.000 0.452 104 L N 0.095 121.147 121.223 -0.286 0.000 2.127 104 L HA 0.083 4.425 4.340 0.003 0.000 0.203 104 L C 2.028 178.774 176.870 -0.207 0.000 1.080 104 L CA 1.671 56.361 54.840 -0.251 0.000 0.768 104 L CB -0.679 41.240 42.059 -0.234 0.000 0.924 104 L HN 0.050 nan 8.230 nan 0.000 0.444 105 A N -0.028 122.712 122.820 -0.132 0.000 1.940 105 A HA -0.073 4.249 4.320 0.003 0.000 0.219 105 A C 2.032 179.565 177.584 -0.084 0.000 1.176 105 A CA 1.344 53.335 52.037 -0.077 0.000 0.631 105 A CB -1.639 17.384 19.000 0.038 0.000 0.814 105 A HN 0.528 nan 8.150 nan 0.000 0.446 106 G N -0.761 107.989 108.800 -0.085 0.000 3.318 106 G HA2 0.244 4.206 3.960 0.003 0.000 0.230 106 G HA3 0.244 4.206 3.960 0.003 0.000 0.230 106 G C 0.898 175.673 174.900 -0.208 0.000 1.317 106 G CA 0.677 45.717 45.100 -0.100 0.000 1.197 106 G HN 0.798 nan 8.290 nan 0.000 0.514 107 R N -2.782 117.534 120.500 -0.307 0.000 2.273 107 R HA 0.052 4.394 4.340 0.003 0.000 0.117 107 R C -0.565 175.328 176.300 -0.677 0.000 0.876 107 R CA -0.540 55.240 56.100 -0.534 0.000 2.412 107 R CB 0.062 29.930 30.300 -0.719 0.000 1.475 107 R HN 0.235 nan 8.270 nan 0.000 0.504 108 W N 3.490 124.652 121.300 -0.230 0.000 2.570 108 W HA 0.535 5.196 4.660 0.003 0.000 0.337 108 W C -1.964 174.442 176.519 -0.189 0.000 1.067 108 W CA -2.549 54.652 57.345 -0.239 0.000 1.229 108 W CB 1.382 30.617 29.460 -0.376 0.000 1.355 108 W HN -0.161 nan 8.180 nan 0.000 0.555 109 P HA 0.017 nan 4.420 nan 0.000 0.238 109 P C -0.125 177.237 177.300 0.103 0.000 1.714 109 P CA 0.382 63.535 63.100 0.089 0.000 0.908 109 P CB -0.275 31.485 31.700 0.100 0.000 1.893 110 I N 1.168 121.765 120.570 0.047 0.000 2.634 110 I HA 0.064 4.236 4.170 0.003 0.000 0.284 110 I C 0.663 176.842 176.117 0.104 0.000 1.124 110 I CA 0.433 61.760 61.300 0.045 0.000 1.417 110 I CB 1.163 39.039 38.000 -0.207 0.000 1.396 110 I HN 0.048 nan 8.210 nan 0.000 0.571 111 T N 2.054 116.739 114.554 0.217 0.000 3.074 111 T HA 0.265 4.617 4.350 0.003 0.000 0.258 111 T C 0.221 175.143 174.700 0.371 0.000 0.891 111 T CA -0.149 62.114 62.100 0.271 0.000 0.867 111 T CB -0.190 68.878 68.868 0.334 0.000 1.261 111 T HN 0.682 nan 8.240 nan 0.000 0.537 112 H N 0.580 119.735 119.070 0.143 0.000 2.658 112 H HA 0.608 5.166 4.556 0.003 0.000 0.337 112 H C -1.717 173.717 175.328 0.176 0.000 1.009 112 H CA -0.982 55.151 56.048 0.141 0.000 1.231 112 H CB 2.608 32.455 29.762 0.141 0.000 1.508 112 H HN 0.045 nan 8.280 nan 0.000 0.517 113 L N 4.432 125.788 121.223 0.222 0.000 2.295 113 L HA 0.217 4.559 4.340 0.003 0.000 0.281 113 L C -0.639 176.265 176.870 0.058 0.000 1.018 113 L CA -0.445 54.502 54.840 0.178 0.000 0.841 113 L CB 0.447 42.586 42.059 0.132 0.000 1.218 113 L HN 0.650 nan 8.230 nan 0.000 0.424 114 H N 3.524 122.620 119.070 0.044 0.000 2.562 114 H HA 0.495 5.053 4.556 0.003 0.000 0.314 114 H C -0.801 174.429 175.328 -0.164 0.000 1.079 114 H CA 0.085 56.105 56.048 -0.046 0.000 1.349 114 H CB 1.337 31.094 29.762 -0.009 0.000 1.432 114 H HN 0.670 nan 8.280 nan 0.000 0.479 115 T N 2.921 117.319 114.554 -0.261 0.000 2.858 115 T HA 0.242 4.594 4.350 0.003 0.000 0.285 115 T C -0.925 173.659 174.700 -0.193 0.000 1.052 115 T CA -0.767 61.091 62.100 -0.403 0.000 1.009 115 T CB 1.130 69.580 68.868 -0.697 0.000 1.241 115 T HN 0.543 nan 8.240 nan 0.000 0.542 116 D N 2.765 123.043 120.400 -0.203 0.000 2.420 116 D HA 0.174 4.816 4.640 0.003 0.000 0.255 116 D C -0.455 175.925 176.300 0.135 0.000 1.185 116 D CA -0.554 53.457 54.000 0.018 0.000 0.904 116 D CB 0.652 41.459 40.800 0.011 0.000 1.102 116 D HN 0.594 nan 8.370 nan 0.000 0.534 117 N N 1.071 119.966 118.700 0.325 0.000 1.857 117 N HA -0.102 4.640 4.740 0.003 0.000 0.282 117 N C -0.006 175.695 175.510 0.317 0.000 1.312 117 N CA 0.394 53.756 53.050 0.520 0.000 0.994 117 N CB -0.184 38.496 38.487 0.321 0.000 1.369 117 N HN 0.393 nan 8.380 nan 0.000 0.479 118 G N -1.062 107.969 108.800 0.385 0.000 2.574 118 G HA2 0.668 4.630 3.960 0.003 0.000 0.299 118 G HA3 0.668 4.630 3.960 0.003 0.000 0.299 118 G C 0.662 175.684 174.900 0.204 0.000 1.298 118 G CA -0.635 44.624 45.100 0.264 0.000 0.952 118 G HN 0.577 nan 8.290 nan 0.000 0.477 119 A N 0.872 123.756 122.820 0.106 0.000 2.104 119 A HA -0.231 4.091 4.320 0.003 0.000 0.223 119 A C 2.059 179.651 177.584 0.013 0.000 1.164 119 A CA 2.542 54.612 52.037 0.056 0.000 0.659 119 A CB -0.543 18.474 19.000 0.029 0.000 0.808 119 A HN 0.668 nan 8.150 nan 0.000 0.465 120 N N -0.624 118.039 118.700 -0.061 0.000 2.085 120 N HA -0.027 4.714 4.740 0.003 0.000 0.191 120 N C 0.768 176.115 175.510 -0.270 0.000 1.058 120 N CA 1.603 54.468 53.050 -0.308 0.000 0.849 120 N CB -0.415 37.644 38.487 -0.713 0.000 1.038 120 N HN 0.376 nan 8.380 nan 0.000 0.434 121 F N -0.247 119.753 119.950 0.083 0.000 2.703 121 F HA 0.375 4.904 4.527 0.003 0.000 0.299 121 F C 0.883 176.786 175.800 0.171 0.000 1.229 121 F CA -0.032 58.007 58.000 0.065 0.000 1.430 121 F CB -0.297 38.675 39.000 -0.047 0.000 1.053 121 F HN 0.113 nan 8.300 nan 0.000 0.513 122 A N -0.480 122.552 122.820 0.352 0.000 2.568 122 A HA 0.363 4.684 4.320 0.003 0.000 0.287 122 A C 0.628 178.342 177.584 0.217 0.000 0.967 122 A CA -0.282 52.001 52.037 0.411 0.000 1.004 122 A CB -0.536 18.678 19.000 0.357 0.000 1.233 122 A HN 0.194 nan 8.150 nan 0.000 0.513 123 S N -1.237 114.564 115.700 0.167 0.000 2.681 123 S HA 0.346 4.818 4.470 0.003 0.000 0.270 123 S C 0.805 175.477 174.600 0.120 0.000 1.209 123 S CA -0.401 57.861 58.200 0.104 0.000 0.988 123 S CB 0.912 64.147 63.200 0.057 0.000 1.006 123 S HN 0.176 nan 8.310 nan 0.000 0.558 124 Q N 0.277 120.127 119.800 0.083 0.000 2.187 124 Q HA -0.022 4.320 4.340 0.003 0.000 0.199 124 Q C 1.716 177.768 176.000 0.087 0.000 0.957 124 Q CA 1.317 57.168 55.803 0.080 0.000 0.857 124 Q CB -0.538 28.229 28.738 0.048 0.000 0.929 124 Q HN 0.803 nan 8.270 nan 0.000 0.453 125 E N -0.548 119.694 120.200 0.070 0.000 2.118 125 E HA -0.116 4.236 4.350 0.003 0.000 0.195 125 E C 1.839 178.494 176.600 0.092 0.000 0.992 125 E CA 1.162 57.599 56.400 0.061 0.000 0.804 125 E CB -0.006 29.715 29.700 0.036 0.000 0.741 125 E HN 0.095 nan 8.360 nan 0.000 0.458 126 V N 0.305 120.294 119.914 0.125 0.000 3.406 126 V HA -0.031 4.091 4.120 0.003 0.000 0.263 126 V C 1.876 178.101 176.094 0.219 0.000 1.172 126 V CA 0.761 63.164 62.300 0.170 0.000 1.140 126 V CB -0.122 31.817 31.823 0.193 0.000 0.784 126 V HN 0.080 nan 8.190 nan 0.000 0.467 127 K N 1.093 121.618 120.400 0.209 0.000 1.991 127 K HA -0.024 4.298 4.320 0.003 0.000 0.207 127 K C 2.112 178.861 176.600 0.248 0.000 1.045 127 K CA 1.692 58.113 56.287 0.223 0.000 0.937 127 K CB -0.330 32.270 32.500 0.166 0.000 0.720 127 K HN 0.302 nan 8.250 nan 0.000 0.438 128 M N -0.113 119.619 119.600 0.221 0.000 2.073 128 M HA -0.235 4.247 4.480 0.003 0.000 0.258 128 M C 2.093 178.633 176.300 0.400 0.000 1.070 128 M CA 1.844 57.332 55.300 0.314 0.000 1.103 128 M CB -0.623 32.088 32.600 0.185 0.000 1.321 128 M HN -0.025 nan 8.290 nan 0.000 0.405 129 V N 0.646 120.698 119.914 0.231 0.000 2.220 129 V HA -0.314 3.808 4.120 0.003 0.000 0.246 129 V C 2.732 179.004 176.094 0.296 0.000 1.049 129 V CA 2.208 64.630 62.300 0.204 0.000 1.003 129 V CB -1.400 30.486 31.823 0.106 0.000 0.634 129 V HN 0.586 nan 8.190 nan 0.000 0.444 130 A N -0.464 122.505 122.820 0.249 0.000 1.881 130 A HA -0.365 3.957 4.320 0.003 0.000 0.219 130 A C 1.972 179.678 177.584 0.204 0.000 1.215 130 A CA 2.873 55.037 52.037 0.211 0.000 0.648 130 A CB -1.319 17.802 19.000 0.202 0.000 0.832 130 A HN 0.802 nan 8.150 nan 0.000 0.455 131 W N -0.962 120.401 121.300 0.105 0.000 2.332 131 W HA -0.205 4.457 4.660 0.002 0.000 0.321 131 W C 2.116 178.706 176.519 0.117 0.000 1.219 131 W CA 1.892 59.283 57.345 0.076 0.000 1.277 131 W CB -1.018 28.484 29.460 0.069 0.000 1.161 131 W HN 0.487 nan 8.180 nan 0.000 0.476 132 W N 1.220 122.261 121.300 -0.430 0.000 2.321 132 W HA -0.278 4.385 4.660 0.005 0.000 0.285 132 W C 1.976 178.203 176.519 -0.488 0.000 1.213 132 W CA 3.341 60.250 57.345 -0.726 0.000 1.205 132 W CB -0.403 28.923 29.460 -0.223 0.000 1.134 132 W HN 0.031 nan 8.180 nan 0.000 0.549 133 A N -0.685 122.059 122.820 -0.126 0.000 2.288 133 A HA 0.469 4.791 4.320 0.003 0.000 0.216 133 A C 1.421 178.868 177.584 -0.228 0.000 1.199 133 A CA 0.652 52.552 52.037 -0.228 0.000 0.891 133 A CB -0.560 18.495 19.000 0.093 0.000 0.923 133 A HN 0.818 nan 8.150 nan 0.000 0.500 134 G N 0.012 108.686 108.800 -0.210 0.000 2.370 134 G HA2 -0.169 3.793 3.960 0.003 0.000 0.268 134 G HA3 -0.169 3.793 3.960 0.003 0.000 0.268 134 G C -0.259 174.614 174.900 -0.044 0.000 1.122 134 G CA 0.190 45.202 45.100 -0.147 0.000 0.963 134 G HN 0.483 nan 8.290 nan 0.000 0.500 135 I N 0.382 120.954 120.570 0.005 0.000 2.405 135 I HA 0.279 4.451 4.170 0.003 0.000 0.280 135 I C 0.275 176.404 176.117 0.019 0.000 1.027 135 I CA -0.892 60.430 61.300 0.037 0.000 1.161 135 I CB 1.448 39.495 38.000 0.079 0.000 1.300 135 I HN 0.141 nan 8.210 nan 0.000 0.463 136 E N 6.142 126.316 120.200 -0.043 0.000 2.299 136 E HA 0.056 4.408 4.350 0.003 0.000 0.272 136 E C -0.268 176.325 176.600 -0.013 0.000 1.043 136 E CA -0.044 56.309 56.400 -0.078 0.000 0.895 136 E CB 0.291 29.908 29.700 -0.138 0.000 1.011 136 E HN 0.433 nan 8.360 nan 0.000 0.432 137 H N 1.109 120.176 119.070 -0.006 0.000 2.505 137 H HA 0.597 5.155 4.556 0.004 0.000 0.351 137 H C -0.619 174.645 175.328 -0.106 0.000 1.151 137 H CA -0.936 55.058 56.048 -0.090 0.000 1.339 137 H CB 1.027 30.718 29.762 -0.118 0.000 1.483 137 H HN 0.286 nan 8.280 nan 0.000 0.558 138 T N 1.112 115.586 114.554 -0.133 0.000 3.186 138 T HA 0.392 4.744 4.350 0.003 0.000 0.320 138 T C -0.904 173.429 174.700 -0.611 0.000 0.955 138 T CA -0.806 61.166 62.100 -0.214 0.000 1.030 138 T CB -0.540 68.180 68.868 -0.248 0.000 1.013 138 T HN 0.334 nan 8.240 nan 0.000 0.454 139 F N 2.016 121.760 119.950 -0.344 0.000 2.450 139 F HA 0.612 5.141 4.527 0.003 0.000 0.339 139 F C 1.488 177.277 175.800 -0.019 0.000 1.146 139 F CA 0.186 58.054 58.000 -0.220 0.000 1.267 139 F CB 0.441 39.346 39.000 -0.158 0.000 1.178 139 F HN 0.875 nan 8.300 nan 0.000 0.585 153 A N 2.259 125.181 122.820 0.170 0.000 3.367 153 A HA 0.125 4.447 4.320 0.003 0.000 0.109 153 A C -0.018 177.726 177.584 0.265 0.000 1.346 153 A CA -0.290 51.892 52.037 0.241 0.000 1.555 153 A CB -0.377 18.666 19.000 0.071 0.000 1.386 153 A HN 0.399 nan 8.150 nan 0.000 0.615 154 M N 1.823 121.464 119.600 0.068 0.000 2.866 154 M HA 0.367 4.848 4.480 0.003 0.000 0.231 154 M C 0.409 176.726 176.300 0.027 0.000 1.302 154 M CA 1.034 56.337 55.300 0.004 0.000 1.083 154 M CB -0.785 31.769 32.600 -0.077 0.000 1.499 154 M HN 0.630 nan 8.290 nan 0.000 0.451 155 N N -2.536 116.219 118.700 0.091 0.000 1.850 155 N HA -0.043 4.699 4.740 0.003 0.000 0.230 155 N C 1.268 176.845 175.510 0.111 0.000 1.419 155 N CA 0.068 53.160 53.050 0.071 0.000 0.762 155 N CB -0.004 38.512 38.487 0.049 0.000 1.047 155 N HN 0.470 nan 8.380 nan 0.000 0.503 156 H N -0.650 118.461 119.070 0.069 0.000 2.388 156 H HA 0.073 4.631 4.556 0.003 0.000 0.304 156 H C 0.472 175.775 175.328 -0.041 0.000 1.049 156 H CA 1.124 57.176 56.048 0.008 0.000 1.371 156 H CB -0.036 29.726 29.762 0.000 0.000 1.436 156 H HN 0.325 nan 8.280 nan 0.000 0.544 157 H N 1.019 119.929 119.070 -0.267 0.000 2.563 157 H HA -0.010 4.548 4.556 0.003 0.000 0.272 157 H C 2.142 177.371 175.328 -0.164 0.000 1.005 157 H CA 0.355 56.225 56.048 -0.296 0.000 1.171 157 H CB 0.296 29.972 29.762 -0.142 0.000 1.351 157 H HN 0.276 nan 8.280 nan 0.000 0.602 158 L N 0.326 121.536 121.223 -0.022 0.000 2.095 158 L HA -0.089 4.253 4.340 0.003 0.000 0.204 158 L C 1.392 178.238 176.870 -0.040 0.000 1.080 158 L CA 1.584 56.416 54.840 -0.012 0.000 0.759 158 L CB -0.081 41.984 42.059 0.010 0.000 0.914 158 L HN 0.148 nan 8.230 nan 0.000 0.439 159 K N 0.565 120.922 120.400 -0.072 0.000 2.103 159 K HA -0.062 4.260 4.320 0.003 0.000 0.204 159 K C 1.680 178.216 176.600 -0.106 0.000 1.052 159 K CA 1.320 57.566 56.287 -0.068 0.000 0.945 159 K CB -0.712 31.756 32.500 -0.054 0.000 0.722 159 K HN 0.557 nan 8.250 nan 0.000 0.443 160 N N 1.699 120.276 118.700 -0.204 0.000 2.022 160 N HA -0.237 4.505 4.740 0.003 0.000 0.195 160 N C 1.897 177.347 175.510 -0.100 0.000 1.063 160 N CA 1.141 54.068 53.050 -0.204 0.000 0.851 160 N CB -0.326 37.934 38.487 -0.378 0.000 1.050 160 N HN 0.102 nan 8.380 nan 0.000 0.425 161 Q N 1.310 121.069 119.800 -0.069 0.000 2.325 161 Q HA -0.115 4.227 4.340 0.003 0.000 0.211 161 Q C 1.572 177.559 176.000 -0.022 0.000 0.988 161 Q CA 1.325 57.112 55.803 -0.026 0.000 0.887 161 Q CB -0.337 28.398 28.738 -0.004 0.000 0.915 161 Q HN 0.519 nan 8.270 nan 0.000 0.440 162 I N 0.009 120.563 120.570 -0.027 0.000 2.286 162 I HA -0.203 3.969 4.170 0.003 0.000 0.245 162 I C 1.412 177.519 176.117 -0.016 0.000 1.104 162 I CA 1.060 62.352 61.300 -0.015 0.000 1.397 162 I CB -0.318 37.676 38.000 -0.010 0.000 1.072 162 I HN 0.191 nan 8.210 nan 0.000 0.417 163 D N 1.301 121.685 120.400 -0.026 0.000 2.228 163 D HA -0.154 4.488 4.640 0.003 0.000 0.203 163 D C 1.352 177.642 176.300 -0.017 0.000 0.988 163 D CA 1.038 55.025 54.000 -0.022 0.000 0.864 163 D CB -0.157 40.625 40.800 -0.030 0.000 0.928 163 D HN 0.408 nan 8.370 nan 0.000 0.469 164 R N 0.093 120.582 120.500 -0.018 0.000 3.541 164 R HA 0.385 4.727 4.340 0.003 0.000 0.277 164 R C 0.776 177.069 176.300 -0.012 0.000 1.539 164 R CA 0.080 56.172 56.100 -0.014 0.000 1.338 164 R CB 0.487 30.780 30.300 -0.012 0.000 1.343 164 R HN 0.218 nan 8.270 nan 0.000 0.623 165 I N -1.508 119.055 120.570 -0.011 0.000 5.313 165 I HA -0.088 4.084 4.170 0.003 0.000 0.336 165 I C 1.722 177.835 176.117 -0.007 0.000 1.148 165 I CA -0.335 60.959 61.300 -0.010 0.000 1.552 165 I CB 0.137 38.133 38.000 -0.007 0.000 1.816 165 I HN -0.025 nan 8.210 nan 0.000 0.605 166 R N 1.483 121.979 120.500 -0.006 0.000 2.265 166 R HA -0.299 4.043 4.340 0.003 0.000 0.268 166 R C 1.706 178.005 176.300 -0.002 0.000 1.178 166 R CA 2.430 58.528 56.100 -0.003 0.000 1.005 166 R CB -0.332 29.966 30.300 -0.004 0.000 0.891 166 R HN 0.458 nan 8.270 nan 0.000 0.472 167 E N 0.118 120.316 120.200 -0.004 0.000 2.102 167 E HA -0.067 4.285 4.350 0.003 0.000 0.190 167 E C 1.744 178.342 176.600 -0.004 0.000 0.971 167 E CA 0.884 57.282 56.400 -0.003 0.000 0.821 167 E CB -0.053 29.645 29.700 -0.004 0.000 0.777 167 E HN 0.336 nan 8.360 nan 0.000 0.460 168 Q N -0.291 119.505 119.800 -0.007 0.000 2.290 168 Q HA -0.147 4.195 4.340 0.003 0.000 0.211 168 Q C -0.165 175.832 176.000 -0.005 0.000 0.991 168 Q CA 1.099 56.897 55.803 -0.009 0.000 0.893 168 Q CB -0.149 28.579 28.738 -0.016 0.000 0.913 168 Q HN 0.257 nan 8.270 nan 0.000 0.428 169 A N -0.861 121.958 122.820 -0.000 0.000 2.594 169 A HA 0.210 4.532 4.320 0.003 0.000 0.296 169 A C -0.148 177.439 177.584 0.006 0.000 1.061 169 A CA -0.562 51.477 52.037 0.004 0.000 0.689 169 A CB 0.698 19.702 19.000 0.007 0.000 1.280 169 A HN 0.132 nan 8.150 nan 0.000 0.406 170 N N 0.998 119.702 118.700 0.007 0.000 2.022 170 N HA -0.091 4.651 4.740 0.003 0.000 0.194 170 N C 0.665 176.182 175.510 0.011 0.000 1.057 170 N CA 1.563 54.618 53.050 0.008 0.000 0.849 170 N CB -0.026 38.466 38.487 0.008 0.000 1.044 170 N HN 0.621 nan 8.380 nan 0.000 0.424 171 S N -0.017 115.691 115.700 0.013 0.000 2.572 171 S HA 0.055 4.527 4.470 0.003 0.000 0.279 171 S C 1.513 176.124 174.600 0.018 0.000 1.341 171 S CA -0.614 57.595 58.200 0.016 0.000 1.043 171 S CB 1.796 65.007 63.200 0.017 0.000 0.887 171 S HN 0.164 nan 8.310 nan 0.000 0.516 172 V N 3.397 123.322 119.914 0.018 0.000 2.407 172 V HA -0.171 3.951 4.120 0.003 0.000 0.248 172 V C 2.115 178.224 176.094 0.025 0.000 1.055 172 V CA 1.720 64.031 62.300 0.019 0.000 1.049 172 V CB -0.805 31.028 31.823 0.017 0.000 0.662 172 V HN 0.816 nan 8.190 nan 0.000 0.455 173 E N 0.649 120.865 120.200 0.026 0.000 2.013 173 E HA -0.241 4.111 4.350 0.003 0.000 0.202 173 E C 2.255 178.880 176.600 0.041 0.000 1.018 173 E CA 2.176 58.597 56.400 0.035 0.000 0.834 173 E CB -0.613 29.106 29.700 0.033 0.000 0.770 173 E HN 0.696 nan 8.360 nan 0.000 0.459 174 T N 0.926 115.501 114.554 0.036 0.000 2.803 174 T HA -0.185 4.167 4.350 0.003 0.000 0.269 174 T C 1.937 176.660 174.700 0.038 0.000 1.052 174 T CA 0.988 63.111 62.100 0.038 0.000 1.136 174 T CB -0.210 68.675 68.868 0.029 0.000 0.864 174 T HN -0.003 nan 8.240 nan 0.000 0.467 175 I N 1.114 121.702 120.570 0.030 0.000 2.439 175 I HA -0.021 4.151 4.170 0.003 0.000 0.251 175 I C 2.247 178.383 176.117 0.032 0.000 1.139 175 I CA 0.474 61.790 61.300 0.026 0.000 1.438 175 I CB -0.195 37.815 38.000 0.017 0.000 1.085 175 I HN 0.074 nan 8.210 nan 0.000 0.427 176 V N -0.210 119.727 119.914 0.039 0.000 2.591 176 V HA -0.159 3.963 4.120 0.003 0.000 0.249 176 V C 2.310 178.442 176.094 0.062 0.000 1.053 176 V CA 0.833 63.160 62.300 0.045 0.000 1.068 176 V CB -0.606 31.245 31.823 0.047 0.000 0.689 176 V HN 0.261 nan 8.190 nan 0.000 0.462 177 L N -0.866 120.400 121.223 0.073 0.000 2.044 177 L HA -0.043 4.299 4.340 0.003 0.000 0.205 177 L C 2.331 179.262 176.870 0.103 0.000 1.075 177 L CA 1.982 56.878 54.840 0.094 0.000 0.747 177 L CB -1.127 40.989 42.059 0.095 0.000 0.903 177 L HN 0.310 nan 8.230 nan 0.000 0.435 178 M N -0.806 118.843 119.600 0.081 0.000 2.144 178 M HA -0.241 4.241 4.480 0.003 0.000 0.260 178 M C 2.210 178.557 176.300 0.079 0.000 1.067 178 M CA 1.959 57.303 55.300 0.073 0.000 1.095 178 M CB -0.117 32.501 32.600 0.029 0.000 1.365 178 M HN 0.278 nan 8.290 nan 0.000 0.406 179 A N -0.691 122.164 122.820 0.058 0.000 1.902 179 A HA -0.130 4.192 4.320 0.003 0.000 0.217 179 A C 1.927 179.540 177.584 0.047 0.000 1.181 179 A CA 1.879 53.941 52.037 0.042 0.000 0.623 179 A CB -1.031 17.984 19.000 0.025 0.000 0.818 179 A HN 0.394 nan 8.150 nan 0.000 0.443 180 V N -0.272 119.675 119.914 0.054 0.000 2.913 180 V HA -0.200 3.922 4.120 0.003 0.000 0.260 180 V C 2.389 178.487 176.094 0.007 0.000 1.098 180 V CA 1.900 64.202 62.300 0.003 0.000 1.121 180 V CB -1.210 30.619 31.823 0.009 0.000 0.714 180 V HN 0.772 nan 8.190 nan 0.000 0.487 181 H N 1.650 120.729 119.070 0.015 0.000 2.284 181 H HA -0.151 4.407 4.556 0.004 0.000 0.304 181 H C 2.350 177.754 175.328 0.126 0.000 1.069 181 H CA 2.414 58.530 56.048 0.113 0.000 1.327 181 H CB -0.500 29.340 29.762 0.131 0.000 1.387 181 H HN 0.543 nan 8.280 nan 0.000 0.498 182 C N 0.770 120.270 119.300 0.334 0.000 2.413 182 C HA -0.124 4.338 4.460 0.003 0.000 0.276 182 C C 2.942 177.988 174.990 0.093 0.000 1.236 182 C CA 1.084 60.218 59.018 0.192 0.000 1.735 182 C CB -1.463 26.314 27.740 0.061 0.000 2.031 182 C HN 0.499 nan 8.230 nan 0.000 0.474 183 M N 2.132 121.741 119.600 0.014 0.000 2.108 183 M HA -0.128 4.354 4.480 0.003 0.000 0.261 183 M C 2.001 178.186 176.300 -0.192 0.000 1.066 183 M CA 1.710 56.964 55.300 -0.077 0.000 1.107 183 M CB -0.655 31.892 32.600 -0.088 0.000 1.356 183 M HN 0.370 nan 8.290 nan 0.000 0.406 184 N N -0.868 117.627 118.700 -0.342 0.000 2.457 184 N HA -0.046 4.696 4.740 0.003 0.000 0.180 184 N C -0.331 174.746 175.510 -0.722 0.000 1.050 184 N CA 0.773 53.415 53.050 -0.680 0.000 0.906 184 N CB -0.115 37.760 38.487 -1.019 0.000 0.968 184 N HN 0.557 nan 8.380 nan 0.000 0.445 185 H N -0.385 118.667 119.070 -0.029 0.000 2.348 185 H HA 0.395 4.953 4.556 0.003 0.000 0.232 185 H C -0.723 174.623 175.328 0.030 0.000 1.419 185 H CA -0.381 55.675 56.048 0.013 0.000 1.416 185 H CB 0.438 30.224 29.762 0.041 0.000 1.510 185 H HN -0.228 nan 8.280 nan 0.000 0.507 186 K N 3.014 123.451 120.400 0.062 0.000 2.762 186 K HA 0.156 4.478 4.320 0.003 0.000 0.272 186 K C -0.350 176.256 176.600 0.011 0.000 1.093 186 K CA -0.774 55.536 56.287 0.038 0.000 1.048 186 K CB 1.859 34.370 32.500 0.019 0.000 1.304 186 K HN 0.448 nan 8.250 nan 0.000 0.511 187 R N 1.319 121.832 120.500 0.021 0.000 2.811 187 R HA 0.159 4.501 4.340 0.003 0.000 0.265 187 R C -0.119 176.178 176.300 -0.004 0.000 1.026 187 R CA -0.284 55.822 56.100 0.009 0.000 1.142 187 R CB 0.235 30.546 30.300 0.018 0.000 1.027 187 R HN 0.277 nan 8.270 nan 0.000 0.465 188 R N 0.263 120.757 120.500 -0.009 0.000 2.337 188 R HA 0.292 4.634 4.340 0.003 0.000 0.319 188 R C 0.485 176.778 176.300 -0.012 0.000 0.954 188 R CA 0.751 56.841 56.100 -0.017 0.000 0.840 188 R CB 0.722 31.005 30.300 -0.029 0.000 1.164 188 R HN 0.958 nan 8.270 nan 0.000 0.472 189 G N 2.588 111.382 108.800 -0.010 0.000 2.660 189 G HA2 -0.226 3.736 3.960 0.003 0.000 0.321 189 G HA3 -0.226 3.736 3.960 0.003 0.000 0.321 189 G C 0.319 175.217 174.900 -0.004 0.000 1.246 189 G CA 0.228 45.324 45.100 -0.008 0.000 1.000 189 G HN 1.094 nan 8.290 nan 0.000 0.550 190 G N -3.023 105.774 108.800 -0.004 0.000 2.634 190 G HA2 0.615 4.577 3.960 0.003 0.000 0.309 190 G HA3 0.615 4.577 3.960 0.003 0.000 0.309 190 G C 0.585 175.483 174.900 -0.003 0.000 1.299 190 G CA 0.064 45.163 45.100 -0.002 0.000 0.798 190 G HN 1.951 nan 8.290 nan 0.000 0.490 191 I N -0.473 120.096 120.570 -0.002 0.000 6.045 191 I HA -0.239 3.933 4.170 0.003 0.000 0.133 191 I C 0.822 176.936 176.117 -0.003 0.000 1.812 191 I CA 1.761 63.060 61.300 -0.003 0.000 2.105 191 I CB -0.602 37.395 38.000 -0.004 0.000 3.414 191 I HN 1.995 nan 8.210 nan 0.000 0.192 192 G N 1.308 110.106 108.800 -0.002 0.000 3.198 192 G HA2 0.041 4.003 3.960 0.003 0.000 0.228 192 G HA3 0.041 4.003 3.960 0.003 0.000 0.228 192 G C -0.159 174.740 174.900 -0.002 0.000 1.499 192 G CA -0.056 45.042 45.100 -0.003 0.000 1.104 192 G HN 0.602 nan 8.290 nan 0.000 0.563 193 D N 0.158 120.558 120.400 0.002 0.000 2.636 193 D HA 0.193 4.835 4.640 0.003 0.000 0.256 193 D C 1.025 177.330 176.300 0.009 0.000 1.280 193 D CA 0.009 54.011 54.000 0.004 0.000 0.910 193 D CB -0.031 40.773 40.800 0.007 0.000 1.045 193 D HN 0.387 nan 8.370 nan 0.000 0.472 194 M N 0.564 120.169 119.600 0.007 0.000 2.185 194 M HA 0.124 4.606 4.480 0.003 0.000 0.357 194 M C 0.786 177.093 176.300 0.011 0.000 1.260 194 M CA -0.136 55.173 55.300 0.015 0.000 1.124 194 M CB 1.412 34.022 32.600 0.015 0.000 1.600 194 M HN 0.028 nan 8.290 nan 0.000 0.467 195 T N 3.460 118.028 114.554 0.023 0.000 2.701 195 T HA 0.160 4.512 4.350 0.003 0.000 0.303 195 T C -1.755 172.941 174.700 -0.007 0.000 1.030 195 T CA -1.420 60.687 62.100 0.012 0.000 1.010 195 T CB 0.620 69.517 68.868 0.049 0.000 1.007 195 T HN 0.437 nan 8.240 nan 0.000 0.532 196 P HA -0.037 nan 4.420 nan 0.000 0.211 196 P C 1.311 178.632 177.300 0.035 0.000 1.179 196 P CA 1.751 64.811 63.100 -0.066 0.000 0.910 196 P CB -0.264 31.320 31.700 -0.194 0.000 0.785 197 A N 0.779 123.601 122.820 0.003 0.000 1.884 197 A HA -0.304 4.018 4.320 0.003 0.000 0.219 197 A C 2.267 179.981 177.584 0.216 0.000 1.197 197 A CA 2.618 54.816 52.037 0.268 0.000 0.637 197 A CB -1.637 17.465 19.000 0.171 0.000 0.827 197 A HN 0.443 nan 8.150 nan 0.000 0.450 198 E N -0.476 119.809 120.200 0.141 0.000 2.153 198 E HA -0.265 4.087 4.350 0.003 0.000 0.194 198 E C 2.175 178.818 176.600 0.070 0.000 0.988 198 E CA 1.278 57.743 56.400 0.108 0.000 0.811 198 E CB -0.393 29.361 29.700 0.090 0.000 0.746 198 E HN 0.653 nan 8.360 nan 0.000 0.466 199 R N 0.513 121.047 120.500 0.056 0.000 2.092 199 R HA -0.115 4.227 4.340 0.003 0.000 0.231 199 R C 2.527 178.836 176.300 0.016 0.000 1.119 199 R CA 1.027 57.146 56.100 0.031 0.000 0.970 199 R CB -0.278 30.034 30.300 0.020 0.000 0.864 199 R HN 0.302 nan 8.270 nan 0.000 0.440 200 L N 1.178 122.402 121.223 0.003 0.000 2.013 200 L HA -0.179 4.163 4.340 0.003 0.000 0.212 200 L C 1.844 178.658 176.870 -0.094 0.000 1.073 200 L CA 1.784 56.551 54.840 -0.121 0.000 0.753 200 L CB -0.467 41.383 42.059 -0.349 0.000 0.890 200 L HN 0.169 nan 8.230 nan 0.000 0.432 201 I N 0.079 120.637 120.570 -0.021 0.000 2.454 201 I HA -0.244 3.928 4.170 0.003 0.000 0.254 201 I C 2.288 178.420 176.117 0.024 0.000 1.156 201 I CA 1.527 62.846 61.300 0.032 0.000 1.433 201 I CB -0.918 37.129 38.000 0.077 0.000 1.082 201 I HN 0.474 nan 8.210 nan 0.000 0.432 202 N N -0.270 118.442 118.700 0.019 0.000 2.331 202 N HA -0.089 4.653 4.740 0.003 0.000 0.180 202 N C 1.868 177.384 175.510 0.010 0.000 1.019 202 N CA 0.906 53.966 53.050 0.016 0.000 0.881 202 N CB 0.063 38.560 38.487 0.016 0.000 0.972 202 N HN 0.207 nan 8.380 nan 0.000 0.435 203 M N -0.376 119.229 119.600 0.008 0.000 2.216 203 M HA 0.017 4.499 4.480 0.003 0.000 0.264 203 M C 1.825 178.135 176.300 0.017 0.000 1.080 203 M CA 0.824 56.133 55.300 0.016 0.000 1.153 203 M CB -0.158 32.465 32.600 0.039 0.000 1.356 203 M HN 0.188 nan 8.290 nan 0.000 0.432 204 I N 0.014 120.590 120.570 0.009 0.000 2.076 204 I HA -0.307 3.865 4.170 0.003 0.000 0.237 204 I C 2.359 178.489 176.117 0.023 0.000 1.059 204 I CA 1.588 62.903 61.300 0.025 0.000 1.317 204 I CB -0.778 37.248 38.000 0.044 0.000 1.037 204 I HN 0.287 nan 8.210 nan 0.000 0.398 205 T N -0.412 114.154 114.554 0.020 0.000 2.737 205 T HA -0.257 4.095 4.350 0.003 0.000 0.269 205 T C 1.917 176.614 174.700 -0.004 0.000 1.040 205 T CA 2.176 64.282 62.100 0.010 0.000 1.142 205 T CB -0.399 68.477 68.868 0.013 0.000 0.861 205 T HN 0.402 nan 8.240 nan 0.000 0.456 206 T N 0.643 115.195 114.554 -0.003 0.000 2.788 206 T HA -0.135 4.217 4.350 0.003 0.000 0.268 206 T C 1.907 176.592 174.700 -0.025 0.000 1.044 206 T CA 1.804 63.896 62.100 -0.014 0.000 1.139 206 T CB -0.232 68.632 68.868 -0.008 0.000 0.867 206 T HN 0.510 nan 8.240 nan 0.000 0.454 207 E N 1.054 121.245 120.200 -0.015 0.000 2.023 207 E HA -0.185 4.167 4.350 0.003 0.000 0.196 207 E C 2.281 178.847 176.600 -0.057 0.000 1.003 207 E CA 1.857 58.244 56.400 -0.021 0.000 0.809 207 E CB -0.398 29.306 29.700 0.007 0.000 0.755 207 E HN 0.616 nan 8.360 nan 0.000 0.449 208 Q N 0.114 119.888 119.800 -0.044 0.000 2.112 208 Q HA -0.201 4.141 4.340 0.003 0.000 0.206 208 Q C 2.108 178.034 176.000 -0.123 0.000 0.987 208 Q CA 1.638 57.396 55.803 -0.075 0.000 0.858 208 Q CB -0.287 28.435 28.738 -0.026 0.000 0.905 208 Q HN 0.476 nan 8.270 nan 0.000 0.420 209 E N 0.216 120.367 120.200 -0.082 0.000 2.501 209 E HA -0.182 4.170 4.350 0.003 0.000 0.203 209 E C 1.487 178.019 176.600 -0.114 0.000 1.072 209 E CA 0.269 56.619 56.400 -0.082 0.000 0.885 209 E CB -0.077 29.594 29.700 -0.049 0.000 0.813 209 E HN 0.286 nan 8.360 nan 0.000 0.556 210 I N 0.491 120.967 120.570 -0.156 0.000 2.353 210 I HA -0.166 4.006 4.170 0.003 0.000 0.248 210 I C 0.761 176.716 176.117 -0.270 0.000 1.119 210 I CA 0.736 61.929 61.300 -0.178 0.000 1.417 210 I CB 0.073 37.973 38.000 -0.166 0.000 1.078 210 I HN 0.039 nan 8.210 nan 0.000 0.421 211 Q N -0.695 118.835 119.800 -0.451 0.000 0.503 211 Q HA -0.268 4.074 4.340 0.003 0.000 0.219 211 Q C -1.082 174.483 176.000 -0.726 0.000 1.105 211 Q CA 1.237 56.686 55.803 -0.589 0.000 0.198 211 Q CB -0.760 27.837 28.738 -0.235 0.000 5.618 211 Q HN 0.259 nan 8.270 nan 0.000 0.294 212 F N 1.001 120.951 119.950 -0.000 0.000 2.471 212 F HA 0.353 4.881 4.527 0.002 0.000 0.318 212 F C 0.942 176.742 175.800 -0.001 0.000 1.308 212 F CA -0.520 57.480 58.000 -0.001 0.000 1.162 212 F CB 0.717 39.715 39.000 -0.002 0.000 1.383 212 F HN 0.477 nan 8.300 nan 0.000 0.552 213 Q N 0.000 119.848 119.800 0.080 0.000 2.315 213 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 213 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 213 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 213 Q HN 0.000 nan 8.270 nan 0.000 0.481