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 1exq_1_B DATA FIRST_RESID 56 DATA SEQUENCE SSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTIHT DNGSNFTGAT VRAACDWAGI KQEDGIXXXX XXXXXVESMN DATA SEQUENCE KELKKIIGQV RDQAEHLKTA VQMAVFIHNK KRKGGIGGYS AGERIVDIIA DATA SEQUENCE TDIQ 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 56 S HA 0.000 nan 4.470 nan 0.000 0.327 56 S C 0.000 174.564 174.600 -0.060 0.000 1.055 56 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 56 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 57 S N 2.864 118.509 115.700 -0.091 0.000 2.356 57 S HA 0.555 5.026 4.470 0.001 0.000 0.171 57 S C -2.604 171.936 174.600 -0.100 0.000 1.399 57 S CA -0.685 57.443 58.200 -0.120 0.000 1.225 57 S CB 1.832 64.903 63.200 -0.215 0.000 1.271 57 S HN 0.337 nan 8.310 nan 0.000 0.427 58 P HA -0.001 nan 4.420 nan 0.000 0.213 58 P C 1.207 178.609 177.300 0.170 0.000 1.170 58 P CA 1.038 64.185 63.100 0.079 0.000 0.893 58 P CB 0.164 31.899 31.700 0.058 0.000 0.784 59 G N -1.400 107.483 108.800 0.138 0.000 4.044 59 G HA2 0.346 4.307 3.960 0.001 0.000 0.297 59 G HA3 0.346 4.307 3.960 0.001 0.000 0.297 59 G C -0.095 174.956 174.900 0.251 0.000 1.101 59 G CA -0.156 45.100 45.100 0.261 0.000 0.884 59 G HN 0.146 nan 8.290 nan 0.000 0.538 60 I N 0.757 121.336 120.570 0.015 0.000 2.315 60 I HA 0.441 4.612 4.170 0.001 0.000 0.291 60 I C -0.769 175.227 176.117 -0.202 0.000 1.006 60 I CA -0.719 60.532 61.300 -0.081 0.000 1.265 60 I CB 1.060 38.962 38.000 -0.163 0.000 1.387 60 I HN 0.049 nan 8.210 nan 0.000 0.475 61 W N 4.617 125.842 121.300 -0.125 0.000 2.844 61 W HA 0.509 5.173 4.660 0.005 0.000 0.340 61 W C -0.305 176.187 176.519 -0.044 0.000 1.093 61 W CA -0.537 56.785 57.345 -0.040 0.000 1.212 61 W CB 1.311 30.800 29.460 0.049 0.000 1.422 61 W HN 0.325 nan 8.180 nan 0.000 0.515 62 Q N 2.310 122.261 119.800 0.252 0.000 2.316 62 Q HA 0.630 4.971 4.340 0.001 0.000 0.264 62 Q C -1.715 174.420 176.000 0.225 0.000 0.987 62 Q CA -0.943 54.981 55.803 0.201 0.000 0.852 62 Q CB 1.683 30.509 28.738 0.146 0.000 1.287 62 Q HN 0.551 nan 8.270 nan 0.000 0.448 63 L N 4.105 125.440 121.223 0.186 0.000 2.325 63 L HA 0.580 4.921 4.340 0.001 0.000 0.281 63 L C -1.507 175.440 176.870 0.128 0.000 1.004 63 L CA -0.029 54.922 54.840 0.185 0.000 0.823 63 L CB 1.643 43.841 42.059 0.233 0.000 1.236 63 L HN 0.666 nan 8.230 nan 0.000 0.415 64 D N 3.038 123.488 120.400 0.083 0.000 2.581 64 D HA 0.525 5.166 4.640 0.001 0.000 0.232 64 D C -1.206 175.092 176.300 -0.003 0.000 1.143 64 D CA -0.286 53.749 54.000 0.057 0.000 0.881 64 D CB 2.203 43.030 40.800 0.044 0.000 1.500 64 D HN 0.741 nan 8.370 nan 0.000 0.458 65 C N 0.355 119.655 119.300 0.000 0.000 2.397 65 C HA 1.007 5.467 4.460 0.001 0.000 0.343 65 C C -0.141 174.802 174.990 -0.078 0.000 1.188 65 C CA -0.384 58.584 59.018 -0.084 0.000 1.992 65 C CB 0.801 28.506 27.740 -0.059 0.000 2.358 65 C HN 0.528 nan 8.230 nan 0.000 0.518 66 T N 1.069 115.504 114.554 -0.197 0.000 2.900 66 T HA 0.541 4.891 4.350 0.001 0.000 0.303 66 T C -1.237 173.278 174.700 -0.309 0.000 1.142 66 T CA -0.305 61.724 62.100 -0.119 0.000 1.007 66 T CB 1.176 70.006 68.868 -0.064 0.000 1.156 66 T HN 0.824 nan 8.240 nan 0.000 0.490 67 H N 1.366 120.431 119.070 -0.009 0.000 2.538 67 H HA 0.691 5.248 4.556 0.001 0.000 0.353 67 H C -0.990 174.337 175.328 -0.002 0.000 1.109 67 H CA -0.638 55.406 56.048 -0.007 0.000 1.192 67 H CB 2.010 31.768 29.762 -0.006 0.000 1.555 67 H HN 0.323 nan 8.280 nan 0.000 0.518 68 L N 1.586 122.860 121.223 0.085 0.000 2.526 68 L HA 0.121 4.462 4.340 0.001 0.000 0.263 68 L C 0.036 176.937 176.870 0.052 0.000 0.943 68 L CA -0.517 54.356 54.840 0.057 0.000 0.859 68 L CB 2.513 44.590 42.059 0.029 0.000 1.313 68 L HN 0.765 nan 8.230 nan 0.000 0.406 69 E N 1.968 122.196 120.200 0.046 0.000 2.360 69 E HA -0.264 4.086 4.350 0.001 0.000 0.238 69 E C 0.964 177.590 176.600 0.043 0.000 1.186 69 E CA 0.728 57.151 56.400 0.039 0.000 0.719 69 E CB -1.012 28.709 29.700 0.034 0.000 1.236 69 E HN 1.124 nan 8.360 nan 0.000 0.386 70 G N -0.141 108.692 108.800 0.054 0.000 2.168 70 G HA2 -0.378 3.582 3.960 0.001 0.000 0.257 70 G HA3 -0.378 3.582 3.960 0.001 0.000 0.257 70 G C 0.119 175.062 174.900 0.071 0.000 0.997 70 G CA 1.094 46.228 45.100 0.056 0.000 0.708 70 G HN 0.307 nan 8.290 nan 0.000 0.520 71 K N -0.969 119.477 120.400 0.076 0.000 2.350 71 K HA 0.734 5.055 4.320 0.001 0.000 0.241 71 K C -0.694 175.919 176.600 0.021 0.000 0.994 71 K CA -0.905 55.410 56.287 0.048 0.000 0.839 71 K CB 3.080 35.591 32.500 0.019 0.000 1.244 71 K HN 0.266 nan 8.250 nan 0.000 0.443 72 V N 3.424 123.304 119.914 -0.055 0.000 2.417 72 V HA 0.505 4.626 4.120 0.001 0.000 0.291 72 V C -1.041 174.922 176.094 -0.219 0.000 1.024 72 V CA -0.612 61.534 62.300 -0.255 0.000 0.861 72 V CB 0.824 32.537 31.823 -0.183 0.000 0.985 72 V HN 0.566 nan 8.190 nan 0.000 0.436 73 I N 6.977 127.378 120.570 -0.283 0.000 2.433 73 I HA 0.407 4.578 4.170 0.001 0.000 0.292 73 I C -1.016 174.940 176.117 -0.268 0.000 1.001 73 I CA -0.803 60.375 61.300 -0.203 0.000 1.119 73 I CB 1.872 39.792 38.000 -0.132 0.000 1.289 73 I HN 0.390 nan 8.210 nan 0.000 0.438 74 L N 7.418 128.424 121.223 -0.361 0.000 2.282 74 L HA 0.500 4.841 4.340 0.001 0.000 0.288 74 L C -0.374 176.243 176.870 -0.423 0.000 1.033 74 L CA -0.419 54.083 54.840 -0.565 0.000 0.807 74 L CB 1.652 42.987 42.059 -1.207 0.000 1.209 74 L HN 0.232 nan 8.230 nan 0.000 0.423 75 V N 3.636 123.431 119.914 -0.197 0.000 2.409 75 V HA 0.797 4.917 4.120 0.001 0.000 0.291 75 V C -0.015 176.152 176.094 0.121 0.000 1.020 75 V CA -0.799 61.497 62.300 -0.006 0.000 0.848 75 V CB 1.463 33.275 31.823 -0.019 0.000 0.990 75 V HN 0.847 nan 8.190 nan 0.000 0.430 76 A N 4.939 127.938 122.820 0.297 0.000 2.287 76 A HA 0.848 5.169 4.320 0.001 0.000 0.317 76 A C -0.766 177.086 177.584 0.446 0.000 1.220 76 A CA -0.509 51.785 52.037 0.429 0.000 0.835 76 A CB 1.320 20.632 19.000 0.519 0.000 1.180 76 A HN 0.663 nan 8.150 nan 0.000 0.500 77 V N 3.725 123.856 119.914 0.363 0.000 2.417 77 V HA 0.244 4.365 4.120 0.001 0.000 0.291 77 V C 0.198 176.277 176.094 -0.025 0.000 1.024 77 V CA -0.606 61.792 62.300 0.162 0.000 0.861 77 V CB 1.514 33.363 31.823 0.043 0.000 0.985 77 V HN 0.943 nan 8.190 nan 0.000 0.436 78 H N 4.498 123.243 119.070 -0.541 0.000 3.004 78 H HA 0.178 4.734 4.556 0.000 0.000 0.267 78 H C 0.863 175.882 175.328 -0.514 0.000 1.165 78 H CA -0.209 55.150 56.048 -1.149 0.000 1.450 78 H CB 1.449 30.348 29.762 -1.439 0.000 1.488 78 H HN 0.534 nan 8.280 nan 0.000 0.478 79 V N 5.396 124.919 119.914 -0.652 0.000 2.250 79 V HA -0.392 3.729 4.120 0.001 0.000 0.253 79 V C 2.663 178.532 176.094 -0.376 0.000 1.065 79 V CA 2.454 64.520 62.300 -0.390 0.000 1.039 79 V CB -1.115 30.547 31.823 -0.268 0.000 0.647 79 V HN 0.871 nan 8.190 nan 0.000 0.446 80 A N -0.028 122.452 122.820 -0.566 0.000 2.015 80 A HA -0.160 4.161 4.320 0.001 0.000 0.219 80 A C 2.414 179.906 177.584 -0.155 0.000 1.163 80 A CA 2.324 54.172 52.037 -0.316 0.000 0.646 80 A CB -0.445 18.383 19.000 -0.287 0.000 0.806 80 A HN 0.741 nan 8.150 nan 0.000 0.448 81 S N -3.343 112.316 115.700 -0.069 0.000 2.499 81 S HA 0.419 4.889 4.470 0.001 0.000 0.225 81 S C 1.513 176.134 174.600 0.035 0.000 1.050 81 S CA 1.157 59.378 58.200 0.036 0.000 0.928 81 S CB 0.105 63.364 63.200 0.098 0.000 0.803 81 S HN 1.842 nan 8.310 nan 0.000 0.506 82 G N 0.404 109.218 108.800 0.024 0.000 2.175 82 G HA2 -0.293 3.668 3.960 0.001 0.000 0.244 82 G HA3 -0.293 3.668 3.960 0.001 0.000 0.244 82 G C -0.081 174.941 174.900 0.203 0.000 0.982 82 G CA 0.099 45.251 45.100 0.087 0.000 0.641 82 G HN 0.751 nan 8.290 nan 0.000 0.527 83 Y N 1.237 121.533 120.300 -0.007 0.000 2.597 83 Y HA 0.543 5.093 4.550 -0.001 0.000 0.336 83 Y C 0.578 176.480 175.900 0.003 0.000 1.216 83 Y CA 0.139 58.233 58.100 -0.010 0.000 1.463 83 Y CB 0.294 38.621 38.460 -0.222 0.000 1.303 83 Y HN 0.222 nan 8.280 nan 0.000 0.576 84 I N 5.658 125.932 120.570 -0.492 0.000 2.646 84 I HA 0.328 4.499 4.170 0.001 0.000 0.299 84 I C -0.880 175.032 176.117 -0.343 0.000 1.036 84 I CA -0.902 60.212 61.300 -0.310 0.000 1.074 84 I CB 1.961 39.750 38.000 -0.350 0.000 1.258 84 I HN 0.555 nan 8.210 nan 0.000 0.430 85 E N 4.622 124.847 120.200 0.041 0.000 2.241 85 E HA 0.704 5.054 4.350 0.001 0.000 0.263 85 E C -1.382 175.375 176.600 0.261 0.000 0.882 85 E CA -0.629 55.850 56.400 0.132 0.000 0.769 85 E CB 2.586 32.404 29.700 0.196 0.000 1.185 85 E HN 0.672 nan 8.360 nan 0.000 0.415 86 A N 3.356 126.308 122.820 0.220 0.000 2.515 86 A HA 0.729 5.050 4.320 0.001 0.000 0.298 86 A C -0.894 176.836 177.584 0.242 0.000 1.059 86 A CA -0.582 51.595 52.037 0.233 0.000 0.698 86 A CB 1.904 20.949 19.000 0.075 0.000 1.289 86 A HN 0.579 nan 8.150 nan 0.000 0.404 87 E N 0.156 120.494 120.200 0.229 0.000 2.392 87 E HA 0.456 4.807 4.350 0.001 0.000 0.279 87 E C -1.492 175.146 176.600 0.063 0.000 0.964 87 E CA -0.775 55.741 56.400 0.194 0.000 0.777 87 E CB 2.524 32.437 29.700 0.356 0.000 1.249 87 E HN 0.443 nan 8.360 nan 0.000 0.449 88 V N 3.452 123.399 119.914 0.055 0.000 2.583 88 V HA 0.320 4.441 4.120 0.001 0.000 0.287 88 V C 0.257 176.368 176.094 0.027 0.000 1.051 88 V CA -0.082 62.222 62.300 0.006 0.000 1.010 88 V CB 0.403 32.233 31.823 0.011 0.000 0.988 88 V HN 0.442 nan 8.190 nan 0.000 0.478 89 I N 3.593 124.155 120.570 -0.013 0.000 2.693 89 I HA 0.567 4.738 4.170 0.001 0.000 0.303 89 I C -1.526 174.580 176.117 -0.018 0.000 1.025 89 I CA -2.346 58.960 61.300 0.010 0.000 1.086 89 I CB 2.118 40.121 38.000 0.004 0.000 1.268 89 I HN 0.358 nan 8.210 nan 0.000 0.440 90 P HA -0.028 nan 4.420 nan 0.000 0.219 90 P C 0.284 177.569 177.300 -0.024 0.000 1.146 90 P CA 1.183 64.264 63.100 -0.032 0.000 0.808 90 P CB 0.242 31.912 31.700 -0.051 0.000 0.779 91 A N -0.786 122.019 122.820 -0.026 0.000 2.590 91 A HA 0.300 4.621 4.320 0.001 0.000 0.294 91 A C -0.945 176.621 177.584 -0.029 0.000 1.046 91 A CA -0.636 51.390 52.037 -0.017 0.000 0.684 91 A CB 0.322 19.310 19.000 -0.019 0.000 1.279 91 A HN -0.080 nan 8.150 nan 0.000 0.415 92 E N 1.494 121.684 120.200 -0.017 0.000 2.148 92 E HA 0.328 4.679 4.350 0.001 0.000 0.308 92 E C 0.335 176.893 176.600 -0.071 0.000 1.278 92 E CA 0.408 56.782 56.400 -0.045 0.000 1.368 92 E CB -0.193 29.510 29.700 0.005 0.000 1.229 92 E HN 0.717 nan 8.360 nan 0.000 0.494 93 T N -2.379 112.128 114.554 -0.078 0.000 2.950 93 T HA 0.460 4.810 4.350 0.001 0.000 0.288 93 T C 1.314 175.946 174.700 -0.114 0.000 1.035 93 T CA -0.428 61.622 62.100 -0.083 0.000 1.028 93 T CB 1.703 70.538 68.868 -0.053 0.000 1.109 93 T HN 0.115 nan 8.240 nan 0.000 0.514 94 G N -0.435 108.299 108.800 -0.109 0.000 2.418 94 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 94 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 94 G C 1.302 176.169 174.900 -0.055 0.000 1.158 94 G CA 1.033 46.066 45.100 -0.112 0.000 0.771 94 G HN 0.840 nan 8.290 nan 0.000 0.545 95 Q N -0.283 119.495 119.800 -0.035 0.000 2.084 95 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 95 Q C 2.357 178.373 176.000 0.028 0.000 0.978 95 Q CA 1.399 57.196 55.803 -0.010 0.000 0.844 95 Q CB -0.003 28.720 28.738 -0.026 0.000 0.898 95 Q HN 0.380 nan 8.270 nan 0.000 0.426 96 E N -0.561 119.648 120.200 0.015 0.000 2.158 96 E HA -0.073 4.278 4.350 0.001 0.000 0.191 96 E C 1.983 178.668 176.600 0.142 0.000 0.982 96 E CA 1.255 57.699 56.400 0.074 0.000 0.823 96 E CB -0.096 29.614 29.700 0.015 0.000 0.766 96 E HN 0.358 nan 8.360 nan 0.000 0.468 97 T N 1.312 115.886 114.554 0.033 0.000 2.777 97 T HA -0.054 4.296 4.350 0.001 0.000 0.266 97 T C 1.972 176.747 174.700 0.126 0.000 1.040 97 T CA 1.289 63.406 62.100 0.028 0.000 1.141 97 T CB -0.119 68.637 68.868 -0.187 0.000 0.868 97 T HN 0.241 nan 8.240 nan 0.000 0.444 98 A N 0.746 123.618 122.820 0.087 0.000 1.902 98 A HA -0.101 4.220 4.320 0.001 0.000 0.217 98 A C 2.082 179.730 177.584 0.106 0.000 1.181 98 A CA 1.577 53.668 52.037 0.091 0.000 0.623 98 A CB -1.034 17.997 19.000 0.052 0.000 0.818 98 A HN 0.595 nan 8.150 nan 0.000 0.443 99 Y N -0.703 119.614 120.300 0.027 0.000 2.128 99 Y HA -0.249 4.302 4.550 0.001 0.000 0.284 99 Y C 2.001 177.932 175.900 0.052 0.000 1.154 99 Y CA 2.055 60.165 58.100 0.016 0.000 1.149 99 Y CB -0.673 37.797 38.460 0.017 0.000 0.976 99 Y HN 0.327 nan 8.280 nan 0.000 0.505 100 F N 0.116 120.013 119.950 -0.088 0.000 2.134 100 F HA -0.220 4.307 4.527 0.000 0.000 0.299 100 F C 1.951 177.652 175.800 -0.165 0.000 1.097 100 F CA 1.716 59.618 58.000 -0.164 0.000 1.264 100 F CB -0.420 38.579 39.000 -0.001 0.000 1.001 100 F HN 0.085 nan 8.300 nan 0.000 0.479 101 L N -0.347 120.907 121.223 0.051 0.000 2.056 101 L HA -0.220 4.121 4.340 0.001 0.000 0.207 101 L C 2.419 179.206 176.870 -0.139 0.000 1.078 101 L CA 1.036 55.865 54.840 -0.019 0.000 0.749 101 L CB -0.664 41.464 42.059 0.114 0.000 0.901 101 L HN 0.218 nan 8.230 nan 0.000 0.433 102 L N -0.276 120.869 121.223 -0.129 0.000 2.083 102 L HA -0.242 4.099 4.340 0.001 0.000 0.209 102 L C 2.631 179.373 176.870 -0.213 0.000 1.083 102 L CA 1.247 56.020 54.840 -0.112 0.000 0.752 102 L CB -0.404 41.581 42.059 -0.125 0.000 0.899 102 L HN 0.224 nan 8.230 nan 0.000 0.433 103 K N 0.315 120.474 120.400 -0.401 0.000 2.026 103 K HA -0.224 4.096 4.320 0.001 0.000 0.208 103 K C 2.095 178.476 176.600 -0.366 0.000 1.048 103 K CA 1.309 57.336 56.287 -0.434 0.000 0.929 103 K CB -0.158 31.960 32.500 -0.637 0.000 0.713 103 K HN 0.041 nan 8.250 nan 0.000 0.439 104 L N 0.731 121.672 121.223 -0.470 0.000 2.017 104 L HA -0.101 4.239 4.340 0.001 0.000 0.208 104 L C 2.131 178.829 176.870 -0.287 0.000 1.073 104 L CA 2.134 56.719 54.840 -0.425 0.000 0.745 104 L CB -0.710 41.001 42.059 -0.579 0.000 0.894 104 L HN 0.243 nan 8.230 nan 0.000 0.432 105 A N -0.827 121.857 122.820 -0.226 0.000 2.019 105 A HA -0.050 4.271 4.320 0.001 0.000 0.219 105 A C 2.187 179.722 177.584 -0.082 0.000 1.164 105 A CA 1.389 53.352 52.037 -0.123 0.000 0.644 105 A CB -1.328 17.649 19.000 -0.040 0.000 0.805 105 A HN 0.542 nan 8.150 nan 0.000 0.449 106 G N -1.468 107.273 108.800 -0.099 0.000 2.880 106 G HA2 0.069 4.029 3.960 0.001 0.000 0.209 106 G HA3 0.069 4.029 3.960 0.001 0.000 0.209 106 G C 1.565 176.370 174.900 -0.158 0.000 1.157 106 G CA 0.371 45.417 45.100 -0.089 0.000 0.779 106 G HN 0.544 nan 8.290 nan 0.000 0.539 107 R N -1.962 118.410 120.500 -0.215 0.000 2.250 107 R HA 0.240 4.581 4.340 0.001 0.000 0.194 107 R C -0.280 175.614 176.300 -0.677 0.000 0.927 107 R CA -0.025 55.831 56.100 -0.407 0.000 1.052 107 R CB 0.454 30.548 30.300 -0.344 0.000 1.055 107 R HN 0.359 nan 8.270 nan 0.000 0.537 108 W N 0.692 121.939 121.300 -0.088 0.000 3.031 108 W HA 0.348 5.011 4.660 0.004 0.000 0.337 108 W C -2.315 174.205 176.519 0.001 0.000 1.187 108 W CA -2.309 55.033 57.345 -0.006 0.000 1.166 108 W CB 1.125 30.670 29.460 0.142 0.000 1.437 108 W HN -0.284 nan 8.180 nan 0.000 0.551 109 P HA 0.086 nan 4.420 nan 0.000 0.252 109 P C -0.481 176.983 177.300 0.274 0.000 1.727 109 P CA 0.247 63.476 63.100 0.214 0.000 1.134 109 P CB 0.017 31.825 31.700 0.180 0.000 1.876 110 V N 4.741 124.755 119.914 0.167 0.000 2.427 110 V HA 0.106 4.227 4.120 0.001 0.000 0.268 110 V C 1.490 177.652 176.094 0.113 0.000 1.046 110 V CA 0.404 62.787 62.300 0.139 0.000 0.970 110 V CB 0.939 32.695 31.823 -0.111 0.000 1.001 110 V HN 0.377 nan 8.190 nan 0.000 0.476 111 K N 2.154 122.645 120.400 0.151 0.000 2.367 111 K HA 0.234 4.554 4.320 0.001 0.000 0.198 111 K C 0.203 176.838 176.600 0.058 0.000 1.132 111 K CA 0.421 56.758 56.287 0.083 0.000 0.941 111 K CB 0.787 33.333 32.500 0.077 0.000 1.052 111 K HN 0.658 nan 8.250 nan 0.000 0.507 112 T N 1.892 116.484 114.554 0.063 0.000 2.952 112 T HA 0.488 4.839 4.350 0.001 0.000 0.305 112 T C -0.832 173.832 174.700 -0.059 0.000 1.064 112 T CA -0.762 61.326 62.100 -0.019 0.000 1.008 112 T CB 1.908 70.727 68.868 -0.082 0.000 1.078 112 T HN 0.165 nan 8.240 nan 0.000 0.459 113 I N -0.195 120.322 120.570 -0.089 0.000 2.569 113 I HA 0.664 4.835 4.170 0.001 0.000 0.296 113 I C -1.127 174.914 176.117 -0.126 0.000 1.028 113 I CA -1.050 60.206 61.300 -0.073 0.000 1.082 113 I CB 1.944 39.968 38.000 0.040 0.000 1.264 113 I HN 0.655 nan 8.210 nan 0.000 0.429 114 H N 3.636 122.725 119.070 0.032 0.000 2.587 114 H HA 0.531 5.087 4.556 0.000 0.000 0.325 114 H C -0.120 175.172 175.328 -0.060 0.000 1.012 114 H CA -0.586 55.446 56.048 -0.027 0.000 1.213 114 H CB 1.781 31.538 29.762 -0.009 0.000 1.431 114 H HN 0.859 nan 8.280 nan 0.000 0.492 115 T N -1.471 113.047 114.554 -0.061 0.000 2.762 115 T HA 0.101 4.451 4.350 0.001 0.000 0.272 115 T C 0.713 175.314 174.700 -0.166 0.000 0.982 115 T CA -0.790 61.188 62.100 -0.204 0.000 1.013 115 T CB 1.281 69.692 68.868 -0.762 0.000 1.309 115 T HN 0.562 nan 8.240 nan 0.000 0.572 116 D N -1.118 119.212 120.400 -0.116 0.000 2.339 116 D HA 0.085 4.726 4.640 0.001 0.000 0.217 116 D C 0.232 176.520 176.300 -0.020 0.000 1.050 116 D CA -0.310 53.682 54.000 -0.014 0.000 0.856 116 D CB -1.137 39.713 40.800 0.083 0.000 0.922 116 D HN 0.742 nan 8.370 nan 0.000 0.518 117 N N -0.669 117.914 118.700 -0.194 0.000 2.708 117 N HA -0.160 4.581 4.740 0.001 0.000 0.249 117 N C 0.672 176.303 175.510 0.201 0.000 1.097 117 N CA 0.693 53.698 53.050 -0.075 0.000 0.710 117 N CB -1.181 37.272 38.487 -0.057 0.000 1.032 117 N HN 0.499 nan 8.380 nan 0.000 0.551 118 G N -0.263 108.780 108.800 0.405 0.000 2.553 118 G HA2 0.302 4.263 3.960 0.001 0.000 0.278 118 G HA3 0.302 4.263 3.960 0.001 0.000 0.278 118 G C 1.112 176.161 174.900 0.248 0.000 1.349 118 G CA 0.024 45.295 45.100 0.285 0.000 1.037 118 G HN 0.310 nan 8.290 nan 0.000 0.508 119 S N 0.321 116.088 115.700 0.113 0.000 2.387 119 S HA -0.235 4.236 4.470 0.001 0.000 0.230 119 S C 1.726 176.314 174.600 -0.019 0.000 1.035 119 S CA 1.741 59.970 58.200 0.048 0.000 1.014 119 S CB -0.531 62.681 63.200 0.019 0.000 0.836 119 S HN 0.726 nan 8.310 nan 0.000 0.466 120 N N 0.656 119.270 118.700 -0.144 0.000 2.567 120 N HA 0.014 4.755 4.740 0.001 0.000 0.195 120 N C 0.055 175.237 175.510 -0.546 0.000 1.242 120 N CA 0.323 53.168 53.050 -0.342 0.000 0.884 120 N CB -0.607 37.619 38.487 -0.435 0.000 1.007 120 N HN 0.549 nan 8.380 nan 0.000 0.450 121 F N -0.237 119.733 119.950 0.034 0.000 2.746 121 F HA 0.212 4.739 4.527 0.001 0.000 0.320 121 F C 1.872 177.693 175.800 0.034 0.000 1.097 121 F CA -0.133 57.889 58.000 0.038 0.000 1.195 121 F CB 0.344 39.370 39.000 0.042 0.000 1.056 121 F HN 0.080 nan 8.300 nan 0.000 0.562 122 T N -2.848 111.793 114.554 0.145 0.000 3.044 122 T HA 0.307 4.658 4.350 0.001 0.000 0.250 122 T C 1.241 175.981 174.700 0.066 0.000 1.081 122 T CA 0.325 62.486 62.100 0.101 0.000 1.040 122 T CB -0.199 68.713 68.868 0.074 0.000 0.962 122 T HN 0.090 nan 8.240 nan 0.000 0.506 123 G N 0.193 109.020 108.800 0.045 0.000 2.476 123 G HA2 0.529 4.490 3.960 0.001 0.000 0.269 123 G HA3 0.529 4.490 3.960 0.001 0.000 0.269 123 G C 1.082 176.006 174.900 0.041 0.000 1.195 123 G CA -0.299 44.817 45.100 0.026 0.000 0.843 123 G HN 0.342 nan 8.290 nan 0.000 0.545 124 A N 1.344 124.184 122.820 0.034 0.000 2.070 124 A HA -0.010 4.310 4.320 0.001 0.000 0.220 124 A C 2.427 180.035 177.584 0.040 0.000 1.159 124 A CA 2.171 54.232 52.037 0.040 0.000 0.656 124 A CB -0.669 18.350 19.000 0.031 0.000 0.800 124 A HN 0.622 nan 8.150 nan 0.000 0.453 125 T N -0.175 114.394 114.554 0.025 0.000 2.580 125 T HA -0.173 4.178 4.350 0.001 0.000 0.265 125 T C 1.849 176.572 174.700 0.039 0.000 1.063 125 T CA 1.890 64.000 62.100 0.018 0.000 1.170 125 T CB -0.574 68.292 68.868 -0.002 0.000 0.863 125 T HN 0.169 nan 8.240 nan 0.000 0.418 126 V N 1.535 121.479 119.914 0.050 0.000 2.427 126 V HA -0.108 4.013 4.120 0.001 0.000 0.248 126 V C 2.765 178.937 176.094 0.131 0.000 1.051 126 V CA 1.315 63.675 62.300 0.099 0.000 1.048 126 V CB -0.594 31.311 31.823 0.137 0.000 0.666 126 V HN 0.243 nan 8.190 nan 0.000 0.456 127 R N 0.780 121.352 120.500 0.119 0.000 2.081 127 R HA -0.085 4.256 4.340 0.001 0.000 0.235 127 R C 2.248 178.612 176.300 0.105 0.000 1.131 127 R CA 1.941 58.109 56.100 0.113 0.000 0.960 127 R CB -0.930 29.426 30.300 0.094 0.000 0.856 127 R HN 0.482 nan 8.270 nan 0.000 0.436 128 A N 0.235 123.110 122.820 0.091 0.000 1.930 128 A HA -0.015 4.305 4.320 0.001 0.000 0.217 128 A C 2.342 180.008 177.584 0.137 0.000 1.175 128 A CA 1.703 53.799 52.037 0.098 0.000 0.627 128 A CB -0.601 18.436 19.000 0.062 0.000 0.815 128 A HN 0.413 nan 8.150 nan 0.000 0.443 129 A N -0.932 121.955 122.820 0.112 0.000 1.873 129 A HA -0.148 4.172 4.320 0.001 0.000 0.215 129 A C 2.305 180.013 177.584 0.207 0.000 1.186 129 A CA 1.623 53.740 52.037 0.134 0.000 0.616 129 A CB -1.254 17.795 19.000 0.082 0.000 0.823 129 A HN 0.578 nan 8.150 nan 0.000 0.442 130 C N -0.603 118.795 119.300 0.162 0.000 2.429 130 C HA -0.088 4.373 4.460 0.001 0.000 0.277 130 C C 2.521 177.593 174.990 0.137 0.000 1.262 130 C CA 1.270 60.374 59.018 0.142 0.000 1.733 130 C CB -1.128 26.685 27.740 0.121 0.000 2.010 130 C HN 0.789 nan 8.230 nan 0.000 0.483 131 D N -0.722 119.763 120.400 0.141 0.000 2.092 131 D HA -0.228 4.413 4.640 0.001 0.000 0.193 131 D C 1.929 178.314 176.300 0.142 0.000 0.994 131 D CA 1.549 55.621 54.000 0.120 0.000 0.828 131 D CB -0.428 40.443 40.800 0.118 0.000 0.963 131 D HN 0.650 nan 8.370 nan 0.000 0.450 132 W N 0.969 122.277 121.300 0.014 0.000 2.338 132 W HA -0.112 4.549 4.660 0.001 0.000 0.304 132 W C 2.077 178.597 176.519 0.001 0.000 1.212 132 W CA 2.484 59.833 57.345 0.007 0.000 1.264 132 W CB -0.330 29.135 29.460 0.007 0.000 1.142 132 W HN 0.084 nan 8.180 nan 0.000 0.512 133 A N -0.292 122.651 122.820 0.205 0.000 2.218 133 A HA 0.367 4.688 4.320 0.001 0.000 0.209 133 A C 1.647 179.192 177.584 -0.064 0.000 1.168 133 A CA 0.961 53.008 52.037 0.017 0.000 0.804 133 A CB -1.036 18.086 19.000 0.204 0.000 0.834 133 A HN 0.909 nan 8.150 nan 0.000 0.482 134 G N -0.574 108.205 108.800 -0.036 0.000 2.182 134 G HA2 -0.210 3.751 3.960 0.001 0.000 0.248 134 G HA3 -0.210 3.751 3.960 0.001 0.000 0.248 134 G C -0.056 174.846 174.900 0.004 0.000 1.042 134 G CA 0.320 45.400 45.100 -0.034 0.000 0.775 134 G HN 0.472 nan 8.290 nan 0.000 0.501 135 I N 0.157 120.746 120.570 0.033 0.000 2.359 135 I HA 0.382 4.553 4.170 0.001 0.000 0.294 135 I C 0.496 176.638 176.117 0.043 0.000 0.987 135 I CA -0.625 60.699 61.300 0.041 0.000 1.225 135 I CB 1.416 39.448 38.000 0.054 0.000 1.366 135 I HN -0.031 nan 8.210 nan 0.000 0.466 136 K N 6.100 126.519 120.400 0.032 0.000 2.159 136 K HA 0.453 4.774 4.320 0.001 0.000 0.266 136 K C -0.904 175.710 176.600 0.023 0.000 0.975 136 K CA -0.772 55.533 56.287 0.030 0.000 0.865 136 K CB 1.486 34.001 32.500 0.025 0.000 1.087 136 K HN 0.494 nan 8.250 nan 0.000 0.446 137 Q N 2.168 121.985 119.800 0.028 0.000 2.314 137 Q HA 0.155 4.496 4.340 0.001 0.000 0.259 137 Q C -0.533 175.489 176.000 0.037 0.000 0.951 137 Q CA -0.261 55.551 55.803 0.015 0.000 0.909 137 Q CB 1.933 30.671 28.738 -0.001 0.000 1.236 137 Q HN 0.544 nan 8.270 nan 0.000 0.444 138 E N 1.784 122.038 120.200 0.090 0.000 2.664 138 E HA 0.174 4.525 4.350 0.001 0.000 0.245 138 E C 0.777 177.458 176.600 0.135 0.000 1.016 138 E CA 0.576 57.064 56.400 0.147 0.000 0.963 138 E CB 0.695 30.548 29.700 0.254 0.000 1.360 138 E HN 0.666 nan 8.360 nan 0.000 0.472 139 D N -0.405 120.033 120.400 0.062 0.000 2.495 139 D HA -0.124 4.517 4.640 0.001 0.000 0.201 139 D C 0.938 177.200 176.300 -0.062 0.000 1.041 139 D CA 2.327 56.299 54.000 -0.047 0.000 0.890 139 D CB -1.205 39.510 40.800 -0.141 0.000 1.089 139 D HN 0.849 nan 8.370 nan 0.000 0.471 140 G N -3.152 105.553 108.800 -0.158 0.000 2.629 140 G HA2 0.451 4.412 3.960 0.001 0.000 0.686 140 G HA3 0.451 4.412 3.960 0.001 0.000 0.686 140 G C 0.435 175.274 174.900 -0.101 0.000 1.232 140 G CA 0.362 45.420 45.100 -0.069 0.000 0.803 140 G HN 1.894 nan 8.290 nan 0.000 0.638 152 E N 0.222 120.427 120.200 0.008 0.000 2.216 152 E HA -0.037 4.313 4.350 0.001 0.000 0.192 152 E C 1.928 178.538 176.600 0.015 0.000 0.988 152 E CA 1.251 57.657 56.400 0.011 0.000 0.834 152 E CB 0.195 29.900 29.700 0.008 0.000 0.772 152 E HN 0.698 nan 8.360 nan 0.000 0.479 153 S N 0.267 115.979 115.700 0.019 0.000 2.406 153 S HA -0.095 4.376 4.470 0.001 0.000 0.228 153 S C 1.892 176.523 174.600 0.052 0.000 1.020 153 S CA 0.786 59.005 58.200 0.031 0.000 0.965 153 S CB 0.096 63.313 63.200 0.030 0.000 0.798 153 S HN 0.091 nan 8.310 nan 0.000 0.488 154 M N 1.296 120.926 119.600 0.050 0.000 2.236 154 M HA 0.113 4.594 4.480 0.001 0.000 0.266 154 M C 1.818 178.103 176.300 -0.026 0.000 1.070 154 M CA 1.092 56.427 55.300 0.057 0.000 1.137 154 M CB -2.123 30.490 32.600 0.022 0.000 1.378 154 M HN 0.260 nan 8.290 nan 0.000 0.426 155 N N 0.904 119.592 118.700 -0.020 0.000 2.028 155 N HA -0.143 4.598 4.740 0.001 0.000 0.194 155 N C 1.629 177.136 175.510 -0.004 0.000 1.050 155 N CA 1.438 54.473 53.050 -0.025 0.000 0.848 155 N CB -0.201 38.281 38.487 -0.007 0.000 1.038 155 N HN 0.276 nan 8.380 nan 0.000 0.423 156 K N 0.944 121.351 120.400 0.012 0.000 2.107 156 K HA -0.273 4.047 4.320 0.001 0.000 0.211 156 K C 1.617 178.234 176.600 0.028 0.000 1.049 156 K CA 1.752 58.051 56.287 0.020 0.000 0.927 156 K CB -0.086 32.428 32.500 0.023 0.000 0.714 156 K HN 0.312 nan 8.250 nan 0.000 0.452 157 E N 0.290 120.516 120.200 0.043 0.000 2.058 157 E HA -0.233 4.118 4.350 0.001 0.000 0.194 157 E C 2.021 178.657 176.600 0.061 0.000 0.997 157 E CA 1.279 57.720 56.400 0.069 0.000 0.801 157 E CB -0.165 29.613 29.700 0.130 0.000 0.746 157 E HN 0.197 nan 8.360 nan 0.000 0.450 158 L N 1.740 122.981 121.223 0.030 0.000 2.013 158 L HA -0.255 4.086 4.340 0.001 0.000 0.212 158 L C 2.041 178.925 176.870 0.023 0.000 1.073 158 L CA 1.924 56.771 54.840 0.011 0.000 0.753 158 L CB -0.246 41.788 42.059 -0.042 0.000 0.890 158 L HN -0.058 nan 8.230 nan 0.000 0.432 159 K N -0.898 119.512 120.400 0.018 0.000 2.097 159 K HA -0.238 4.082 4.320 0.001 0.000 0.206 159 K C 2.238 178.855 176.600 0.028 0.000 1.049 159 K CA 1.606 57.906 56.287 0.021 0.000 0.933 159 K CB -0.096 32.415 32.500 0.019 0.000 0.717 159 K HN 0.297 nan 8.250 nan 0.000 0.442 160 K N 0.981 121.400 120.400 0.033 0.000 2.025 160 K HA -0.091 4.230 4.320 0.001 0.000 0.207 160 K C 1.955 178.579 176.600 0.039 0.000 1.049 160 K CA 1.126 57.434 56.287 0.034 0.000 0.933 160 K CB 0.006 32.528 32.500 0.036 0.000 0.714 160 K HN 0.049 nan 8.250 nan 0.000 0.438 161 I N 0.990 121.590 120.570 0.051 0.000 2.226 161 I HA -0.272 3.898 4.170 0.001 0.000 0.245 161 I C 2.207 178.354 176.117 0.050 0.000 1.100 161 I CA 1.074 62.409 61.300 0.059 0.000 1.374 161 I CB -0.235 37.815 38.000 0.083 0.000 1.057 161 I HN 0.181 nan 8.210 nan 0.000 0.413 162 I N 0.968 121.564 120.570 0.044 0.000 2.264 162 I HA -0.240 3.931 4.170 0.001 0.000 0.248 162 I C 2.612 178.747 176.117 0.030 0.000 1.111 162 I CA 1.707 63.029 61.300 0.037 0.000 1.382 162 I CB -0.792 37.227 38.000 0.030 0.000 1.060 162 I HN 0.290 nan 8.210 nan 0.000 0.418 163 G N -0.240 108.577 108.800 0.028 0.000 2.422 163 G HA2 -0.177 3.784 3.960 0.001 0.000 0.218 163 G HA3 -0.177 3.784 3.960 0.001 0.000 0.218 163 G C 1.532 176.446 174.900 0.022 0.000 1.140 163 G CA 0.174 45.288 45.100 0.023 0.000 0.775 163 G HN 0.306 nan 8.290 nan 0.000 0.545 164 Q N 0.018 119.834 119.800 0.027 0.000 2.378 164 Q HA 0.011 4.352 4.340 0.001 0.000 0.205 164 Q C 2.456 178.470 176.000 0.022 0.000 0.954 164 Q CA 1.251 57.069 55.803 0.025 0.000 0.901 164 Q CB 0.184 28.941 28.738 0.031 0.000 0.981 164 Q HN 0.642 nan 8.270 nan 0.000 0.483 165 V N -3.542 116.386 119.914 0.024 0.000 3.432 165 V HA 0.274 4.394 4.120 0.001 0.000 0.298 165 V C 1.931 178.032 176.094 0.012 0.000 1.464 165 V CA -0.004 62.307 62.300 0.018 0.000 1.046 165 V CB 0.246 32.083 31.823 0.023 0.000 0.887 165 V HN -0.036 nan 8.190 nan 0.000 0.441 166 R N 2.445 122.954 120.500 0.015 0.000 2.133 166 R HA -0.240 4.101 4.340 0.001 0.000 0.247 166 R C 1.774 178.075 176.300 0.001 0.000 1.151 166 R CA 2.581 58.688 56.100 0.011 0.000 0.971 166 R CB -1.048 29.261 30.300 0.014 0.000 0.866 166 R HN 0.680 nan 8.270 nan 0.000 0.447 167 D N -0.521 119.879 120.400 -0.001 0.000 2.178 167 D HA -0.162 4.479 4.640 0.001 0.000 0.201 167 D C 1.438 177.729 176.300 -0.014 0.000 0.980 167 D CA 1.265 55.261 54.000 -0.008 0.000 0.842 167 D CB 0.013 40.810 40.800 -0.005 0.000 0.948 167 D HN 0.473 nan 8.370 nan 0.000 0.472 168 Q N -0.534 119.260 119.800 -0.011 0.000 2.436 168 Q HA 0.181 4.522 4.340 0.001 0.000 0.209 168 Q C 0.028 176.015 176.000 -0.023 0.000 0.965 168 Q CA 0.634 56.427 55.803 -0.017 0.000 0.910 168 Q CB 0.361 29.091 28.738 -0.014 0.000 0.980 168 Q HN 0.253 nan 8.270 nan 0.000 0.491 169 A N 0.315 123.122 122.820 -0.021 0.000 2.330 169 A HA 0.197 4.518 4.320 0.001 0.000 0.327 169 A C 0.346 177.894 177.584 -0.060 0.000 1.155 169 A CA -0.589 51.433 52.037 -0.025 0.000 0.803 169 A CB 1.283 20.285 19.000 0.003 0.000 1.208 169 A HN 0.172 nan 8.150 nan 0.000 0.477 170 E N 1.112 121.241 120.200 -0.117 0.000 2.028 170 E HA -0.117 4.234 4.350 0.001 0.000 0.191 170 E C -0.144 176.260 176.600 -0.327 0.000 0.988 170 E CA 0.923 57.163 56.400 -0.267 0.000 0.799 170 E CB -0.050 29.406 29.700 -0.407 0.000 0.755 170 E HN 0.785 nan 8.360 nan 0.000 0.447 171 H N 0.022 119.094 119.070 0.004 0.000 2.472 171 H HA 0.046 4.603 4.556 0.001 0.000 0.338 171 H C 0.918 176.252 175.328 0.009 0.000 1.133 171 H CA -0.464 55.588 56.048 0.007 0.000 1.216 171 H CB 1.998 31.764 29.762 0.007 0.000 1.497 171 H HN 0.131 nan 8.280 nan 0.000 0.500 172 L N 3.628 124.932 121.223 0.135 0.000 2.043 172 L HA -0.247 4.094 4.340 0.001 0.000 0.212 172 L C 2.365 179.279 176.870 0.073 0.000 1.075 172 L CA 1.933 56.819 54.840 0.078 0.000 0.752 172 L CB -0.556 41.538 42.059 0.059 0.000 0.891 172 L HN 0.681 nan 8.230 nan 0.000 0.432 173 K N -2.132 118.318 120.400 0.083 0.000 2.113 173 K HA -0.199 4.122 4.320 0.001 0.000 0.208 173 K C 1.722 178.364 176.600 0.070 0.000 1.047 173 K CA 2.097 58.423 56.287 0.065 0.000 0.928 173 K CB -1.153 31.376 32.500 0.049 0.000 0.716 173 K HN 0.335 nan 8.250 nan 0.000 0.446 174 T N 0.989 115.592 114.554 0.083 0.000 2.777 174 T HA -0.021 4.330 4.350 0.001 0.000 0.266 174 T C 2.143 176.871 174.700 0.047 0.000 1.040 174 T CA 1.274 63.413 62.100 0.064 0.000 1.141 174 T CB -0.299 68.608 68.868 0.066 0.000 0.868 174 T HN 0.493 nan 8.240 nan 0.000 0.444 175 A N 1.027 123.875 122.820 0.046 0.000 1.933 175 A HA -0.039 4.282 4.320 0.001 0.000 0.218 175 A C 2.553 180.164 177.584 0.046 0.000 1.175 175 A CA 1.215 53.274 52.037 0.037 0.000 0.628 175 A CB -0.970 18.050 19.000 0.033 0.000 0.814 175 A HN 0.356 nan 8.150 nan 0.000 0.444 176 V N 0.004 119.948 119.914 0.050 0.000 2.343 176 V HA -0.255 3.866 4.120 0.001 0.000 0.247 176 V C 2.702 178.838 176.094 0.069 0.000 1.051 176 V CA 2.032 64.363 62.300 0.052 0.000 1.036 176 V CB -0.716 31.135 31.823 0.048 0.000 0.654 176 V HN 0.534 nan 8.190 nan 0.000 0.451 177 Q N -0.866 118.979 119.800 0.075 0.000 2.167 177 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 177 Q C 2.170 178.238 176.000 0.114 0.000 0.970 177 Q CA 1.476 57.337 55.803 0.096 0.000 0.855 177 Q CB -0.421 28.369 28.738 0.087 0.000 0.911 177 Q HN 0.602 nan 8.270 nan 0.000 0.438 178 M N -0.134 119.510 119.600 0.073 0.000 2.117 178 M HA -0.138 4.343 4.480 0.001 0.000 0.262 178 M C 2.211 178.595 176.300 0.140 0.000 1.065 178 M CA 1.632 56.968 55.300 0.060 0.000 1.114 178 M CB -0.387 32.220 32.600 0.012 0.000 1.361 178 M HN 0.170 nan 8.290 nan 0.000 0.408 179 A N -0.217 122.671 122.820 0.112 0.000 1.902 179 A HA -0.092 4.229 4.320 0.001 0.000 0.217 179 A C 2.229 179.904 177.584 0.152 0.000 1.181 179 A CA 1.480 53.590 52.037 0.121 0.000 0.623 179 A CB -0.954 18.093 19.000 0.079 0.000 0.818 179 A HN 0.294 nan 8.150 nan 0.000 0.443 180 V N -1.098 118.895 119.914 0.132 0.000 2.343 180 V HA -0.248 3.873 4.120 0.001 0.000 0.247 180 V C 2.262 178.460 176.094 0.173 0.000 1.051 180 V CA 2.148 64.512 62.300 0.108 0.000 1.036 180 V CB -0.935 30.932 31.823 0.073 0.000 0.654 180 V HN 0.653 nan 8.190 nan 0.000 0.451 181 F N 0.634 120.622 119.950 0.063 0.000 2.075 181 F HA -0.188 4.340 4.527 0.002 0.000 0.297 181 F C 2.125 177.969 175.800 0.074 0.000 1.113 181 F CA 1.784 59.827 58.000 0.071 0.000 1.218 181 F CB -0.282 38.756 39.000 0.063 0.000 0.984 181 F HN 0.054 nan 8.300 nan 0.000 0.472 182 I N -0.235 120.577 120.570 0.403 0.000 2.163 182 I HA -0.369 3.802 4.170 0.001 0.000 0.243 182 I C 2.706 178.879 176.117 0.093 0.000 1.085 182 I CA 1.814 63.262 61.300 0.246 0.000 1.347 182 I CB -0.924 37.207 38.000 0.219 0.000 1.044 182 I HN 0.315 nan 8.210 nan 0.000 0.408 183 H N 1.780 120.871 119.070 0.035 0.000 2.319 183 H HA -0.164 4.393 4.556 0.002 0.000 0.299 183 H C 1.769 177.075 175.328 -0.037 0.000 1.092 183 H CA 1.901 57.948 56.048 -0.003 0.000 1.302 183 H CB -0.075 29.682 29.762 -0.008 0.000 1.373 183 H HN 0.305 nan 8.280 nan 0.000 0.497 184 N N 0.660 119.405 118.700 0.074 0.000 2.396 184 N HA -0.077 4.664 4.740 0.001 0.000 0.180 184 N C 1.528 176.990 175.510 -0.080 0.000 1.028 184 N CA 0.572 53.636 53.050 0.023 0.000 0.893 184 N CB 0.043 38.550 38.487 0.033 0.000 0.967 184 N HN 0.325 nan 8.380 nan 0.000 0.440 185 K N 0.735 121.027 120.400 -0.180 0.000 2.393 185 K HA 0.058 4.378 4.320 0.001 0.000 0.193 185 K C 0.417 176.941 176.600 -0.127 0.000 1.026 185 K CA -0.084 56.079 56.287 -0.207 0.000 1.064 185 K CB 0.143 32.401 32.500 -0.404 0.000 0.833 185 K HN 0.017 nan 8.250 nan 0.000 0.521 186 K N 2.338 122.660 120.400 -0.130 0.000 2.472 186 K HA -0.044 4.277 4.320 0.001 0.000 0.280 186 K C -0.121 176.428 176.600 -0.086 0.000 1.028 186 K CA 0.174 56.395 56.287 -0.108 0.000 1.045 186 K CB 0.412 32.815 32.500 -0.161 0.000 0.902 186 K HN -0.196 nan 8.250 nan 0.000 0.478 187 R N 3.842 124.307 120.500 -0.057 0.000 2.389 187 R HA 0.007 4.347 4.340 0.001 0.000 0.295 187 R C 0.823 177.105 176.300 -0.030 0.000 1.075 187 R CA -0.168 55.906 56.100 -0.044 0.000 1.005 187 R CB 1.001 31.274 30.300 -0.046 0.000 0.987 187 R HN 0.714 nan 8.270 nan 0.000 0.452 188 K N 2.602 122.999 120.400 -0.004 0.000 1.974 188 K HA -0.172 4.149 4.320 0.001 0.000 0.231 188 K C 0.856 177.458 176.600 0.004 0.000 1.035 188 K CA 2.376 58.672 56.287 0.016 0.000 1.044 188 K CB -0.608 31.938 32.500 0.075 0.000 0.738 188 K HN 0.751 nan 8.250 nan 0.000 0.447 189 G N -1.194 107.611 108.800 0.008 0.000 4.951 189 G HA2 0.482 4.443 3.960 0.001 0.000 0.282 189 G HA3 0.482 4.443 3.960 0.001 0.000 0.282 189 G C -0.477 174.417 174.900 -0.009 0.000 1.301 189 G CA -0.130 44.971 45.100 0.001 0.000 0.975 189 G HN 0.736 nan 8.290 nan 0.000 0.589 190 G N 1.305 110.093 108.800 -0.019 0.000 3.276 190 G HA2 0.002 3.963 3.960 0.001 0.000 0.540 190 G HA3 0.002 3.963 3.960 0.001 0.000 0.540 190 G C 0.372 175.252 174.900 -0.034 0.000 0.717 190 G CA 0.040 45.124 45.100 -0.025 0.000 1.000 190 G HN 1.584 nan 8.290 nan 0.000 0.509 191 I N 0.158 120.698 120.570 -0.050 0.000 8.816 191 I HA -0.199 3.972 4.170 0.001 0.000 0.126 191 I C 1.806 177.875 176.117 -0.079 0.000 1.837 191 I CA 1.493 62.757 61.300 -0.062 0.000 2.079 191 I CB -0.940 37.037 38.000 -0.039 0.000 3.855 191 I HN 2.725 nan 8.210 nan 0.000 0.182 192 G N 3.268 111.991 108.800 -0.129 0.000 2.353 192 G HA2 -0.235 3.726 3.960 0.001 0.000 0.258 192 G HA3 -0.235 3.726 3.960 0.001 0.000 0.258 192 G C 0.715 175.462 174.900 -0.255 0.000 1.013 192 G CA 0.611 45.611 45.100 -0.166 0.000 0.622 192 G HN 1.745 nan 8.290 nan 0.000 0.535 193 G N -0.826 107.880 108.800 -0.157 0.000 2.636 193 G HA2 0.479 4.439 3.960 0.001 0.000 0.246 193 G HA3 0.479 4.439 3.960 0.001 0.000 0.246 193 G C -0.474 174.287 174.900 -0.232 0.000 1.216 193 G CA -0.052 45.006 45.100 -0.070 0.000 0.854 193 G HN 0.408 nan 8.290 nan 0.000 0.572 194 Y N -0.658 119.627 120.300 -0.025 0.000 2.485 194 Y HA 0.498 5.045 4.550 -0.005 0.000 0.345 194 Y C 0.813 176.691 175.900 -0.037 0.000 0.998 194 Y CA -0.842 57.242 58.100 -0.027 0.000 1.059 194 Y CB 2.155 40.601 38.460 -0.023 0.000 1.234 194 Y HN 0.695 nan 8.280 nan 0.000 0.461 195 S N 0.349 116.111 115.700 0.103 0.000 2.672 195 S HA 0.618 5.088 4.470 0.001 0.000 0.276 195 S C 1.046 175.680 174.600 0.056 0.000 1.207 195 S CA -0.255 57.963 58.200 0.030 0.000 1.002 195 S CB 1.560 64.754 63.200 -0.011 0.000 0.998 195 S HN 0.880 nan 8.310 nan 0.000 0.542 196 A N 1.776 124.611 122.820 0.024 0.000 1.933 196 A HA 0.123 4.443 4.320 0.001 0.000 0.218 196 A C 2.139 179.804 177.584 0.134 0.000 1.175 196 A CA 1.748 53.833 52.037 0.080 0.000 0.628 196 A CB -1.792 17.278 19.000 0.116 0.000 0.814 196 A HN 1.157 nan 8.150 nan 0.000 0.444 197 G N -0.368 108.531 108.800 0.165 0.000 2.446 197 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 197 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 197 G C 1.434 176.368 174.900 0.058 0.000 1.168 197 G CA 1.041 46.248 45.100 0.177 0.000 0.771 197 G HN 0.665 nan 8.290 nan 0.000 0.551 198 E N 0.032 120.275 120.200 0.071 0.000 2.107 198 E HA -0.025 4.325 4.350 0.001 0.000 0.191 198 E C 2.764 179.395 176.600 0.051 0.000 0.982 198 E CA 0.322 56.774 56.400 0.087 0.000 0.809 198 E CB -0.073 29.724 29.700 0.161 0.000 0.756 198 E HN 0.318 nan 8.360 nan 0.000 0.459 199 R N 0.585 121.102 120.500 0.029 0.000 2.081 199 R HA -0.096 4.245 4.340 0.001 0.000 0.235 199 R C 2.521 178.755 176.300 -0.110 0.000 1.131 199 R CA 1.030 57.102 56.100 -0.046 0.000 0.960 199 R CB -0.408 29.869 30.300 -0.038 0.000 0.856 199 R HN 0.233 nan 8.270 nan 0.000 0.436 200 I N 1.207 121.653 120.570 -0.206 0.000 2.226 200 I HA -0.256 3.915 4.170 0.001 0.000 0.245 200 I C 2.263 178.200 176.117 -0.299 0.000 1.100 200 I CA 1.323 62.349 61.300 -0.457 0.000 1.374 200 I CB 0.018 37.401 38.000 -1.029 0.000 1.057 200 I HN 0.027 nan 8.210 nan 0.000 0.413 201 V N -1.622 118.211 119.914 -0.136 0.000 2.358 201 V HA -0.229 3.891 4.120 0.001 0.000 0.246 201 V C 2.066 178.161 176.094 0.002 0.000 1.047 201 V CA 2.023 64.336 62.300 0.022 0.000 1.035 201 V CB -1.117 30.752 31.823 0.077 0.000 0.658 201 V HN 0.360 nan 8.190 nan 0.000 0.452 202 D N 0.534 120.923 120.400 -0.019 0.000 2.144 202 D HA -0.075 4.565 4.640 0.001 0.000 0.199 202 D C 2.198 178.478 176.300 -0.034 0.000 0.984 202 D CA 1.947 55.934 54.000 -0.021 0.000 0.834 202 D CB -0.033 40.744 40.800 -0.039 0.000 0.955 202 D HN 0.521 nan 8.370 nan 0.000 0.465 203 I N 0.464 121.003 120.570 -0.052 0.000 2.202 203 I HA -0.249 3.922 4.170 0.001 0.000 0.242 203 I C 2.084 178.195 176.117 -0.010 0.000 1.091 203 I CA 0.680 61.959 61.300 -0.035 0.000 1.368 203 I CB -0.015 37.973 38.000 -0.020 0.000 1.058 203 I HN -0.075 nan 8.210 nan 0.000 0.410 204 I N 0.857 121.422 120.570 -0.009 0.000 2.546 204 I HA -0.156 4.015 4.170 0.001 0.000 0.255 204 I C 2.587 178.724 176.117 0.034 0.000 1.163 204 I CA 1.154 62.475 61.300 0.035 0.000 1.457 204 I CB -0.782 37.272 38.000 0.091 0.000 1.092 204 I HN 0.099 nan 8.210 nan 0.000 0.434 205 A N 0.136 122.970 122.820 0.023 0.000 1.898 205 A HA -0.222 4.099 4.320 0.001 0.000 0.216 205 A C 2.469 180.059 177.584 0.010 0.000 1.181 205 A CA 2.358 54.405 52.037 0.018 0.000 0.620 205 A CB -1.320 17.689 19.000 0.015 0.000 0.819 205 A HN 0.486 nan 8.150 nan 0.000 0.442 206 T N -2.864 111.691 114.554 0.003 0.000 2.995 206 T HA -0.087 4.263 4.350 0.001 0.000 0.269 206 T C 1.372 176.074 174.700 0.003 0.000 1.091 206 T CA 1.641 63.740 62.100 -0.001 0.000 1.128 206 T CB -0.255 68.607 68.868 -0.011 0.000 0.891 206 T HN 0.411 nan 8.240 nan 0.000 0.492 207 D N 1.049 121.455 120.400 0.010 0.000 2.249 207 D HA 0.099 4.740 4.640 0.001 0.000 0.205 207 D C 1.870 178.179 176.300 0.016 0.000 0.962 207 D CA 0.307 54.316 54.000 0.015 0.000 0.860 207 D CB -0.454 40.362 40.800 0.027 0.000 0.955 207 D HN 0.491 nan 8.370 nan 0.000 0.505 208 I N 0.448 121.028 120.570 0.017 0.000 2.399 208 I HA -0.232 3.938 4.170 0.001 0.000 0.254 208 I C 1.202 177.323 176.117 0.007 0.000 1.146 208 I CA 0.775 62.083 61.300 0.013 0.000 1.412 208 I CB -0.394 37.612 38.000 0.010 0.000 1.076 208 I HN 0.278 nan 8.210 nan 0.000 0.432 209 Q N 0.000 119.803 119.800 0.005 0.000 2.315 209 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 209 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 209 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481