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 1biu_1_C DATA FIRST_RESID 56 DATA SEQUENCE CSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTVHT DNGSNFTSTT VKAACEWGGI KQEFGXXXXX XXXGVIESMN 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 C HA 0.000 nan 4.460 nan 0.000 0.325 56 C C 0.000 174.967 174.990 -0.038 0.000 1.270 56 C CA 0.000 59.011 59.018 -0.011 0.000 1.963 56 C CB 0.000 27.745 27.740 0.008 0.000 2.134 57 S N 3.427 119.094 115.700 -0.055 0.000 2.372 57 S HA -0.204 nan 4.470 nan 0.000 0.227 57 S C 0.372 174.889 174.600 -0.139 0.000 1.044 57 S CA 4.145 62.281 58.200 -0.106 0.000 1.050 57 S CB -1.319 61.827 63.200 -0.092 0.000 0.901 57 S HN 0.590 8.875 8.310 -0.041 0.000 0.447 58 P HA 0.029 nan 4.420 nan 0.000 0.229 58 P C 0.453 177.853 177.300 0.166 0.000 1.160 58 P CA 0.745 63.883 63.100 0.063 0.000 0.777 58 P CB -0.236 31.498 31.700 0.057 0.000 0.814 59 G N -1.234 107.616 108.800 0.084 0.000 3.453 59 G HA2 0.258 nan 3.960 nan 0.000 0.263 59 G HA3 0.258 nan 3.960 nan 0.000 0.263 59 G C -2.179 172.819 174.900 0.163 0.000 1.060 59 G CA -0.563 44.647 45.100 0.183 0.000 0.793 59 G HN 0.129 8.272 8.290 0.022 0.161 0.532 60 I N 1.102 121.628 120.570 -0.072 0.000 2.331 60 I HA 0.406 nan 4.170 nan 0.000 0.292 60 I C -2.036 173.919 176.117 -0.270 0.000 0.998 60 I CA -0.091 61.112 61.300 -0.162 0.000 1.267 60 I CB 0.805 38.651 38.000 -0.257 0.000 1.386 60 I HN -0.904 7.139 8.210 -0.184 0.057 0.476 61 W N 6.303 127.481 121.300 -0.204 0.000 2.962 61 W HA 0.488 nan 4.660 nan 0.000 0.341 61 W C -1.873 174.564 176.519 -0.136 0.000 1.155 61 W CA -1.365 55.916 57.345 -0.107 0.000 1.165 61 W CB 3.465 32.928 29.460 0.004 0.000 1.435 61 W HN 0.835 9.062 8.180 0.079 0.000 0.546 62 Q N -1.405 118.494 119.800 0.165 0.000 2.353 62 Q HA 0.822 nan 4.340 nan 0.000 0.268 62 Q C -1.514 174.531 176.000 0.076 0.000 1.045 62 Q CA -0.980 54.867 55.803 0.074 0.000 0.811 62 Q CB 3.625 32.385 28.738 0.037 0.000 1.305 62 Q HN 0.557 8.952 8.270 0.209 0.000 0.447 63 L N 2.758 123.944 121.223 -0.061 0.000 2.354 63 L HA 0.798 nan 4.340 nan 0.000 0.269 63 L C -2.113 174.591 176.870 -0.275 0.000 1.005 63 L CA -0.567 54.216 54.840 -0.094 0.000 0.819 63 L CB 2.782 44.813 42.059 -0.047 0.000 1.311 63 L HN 0.354 8.495 8.230 -0.148 0.000 0.423 64 D N 0.007 120.388 120.400 -0.031 0.000 2.683 64 D HA 0.155 nan 4.640 nan 0.000 0.246 64 D C -2.429 173.964 176.300 0.154 0.000 1.238 64 D CA -0.633 53.420 54.000 0.088 0.000 0.759 64 D CB 3.803 44.606 40.800 0.005 0.000 1.349 64 D HN 0.404 8.797 8.370 0.038 0.000 0.426 65 C N 0.808 120.212 119.300 0.174 0.000 2.376 65 C HA 0.908 nan 4.460 nan 0.000 0.335 65 C C -0.789 174.120 174.990 -0.135 0.000 1.229 65 C CA -1.453 57.540 59.018 -0.041 0.000 1.867 65 C CB 1.739 29.425 27.740 -0.090 0.000 2.319 65 C HN 0.482 8.890 8.230 0.296 0.000 0.515 66 T N 3.763 118.147 114.554 -0.282 0.000 2.888 66 T HA 0.440 nan 4.350 nan 0.000 0.288 66 T C -2.502 171.886 174.700 -0.519 0.000 1.063 66 T CA -1.649 60.313 62.100 -0.229 0.000 1.010 66 T CB 2.576 71.401 68.868 -0.072 0.000 1.214 66 T HN 0.702 8.770 8.240 -0.286 0.000 0.533 67 H N 0.392 119.467 119.070 0.008 0.000 2.851 67 H HA 0.870 nan 4.556 nan 0.000 0.372 67 H C -1.694 173.638 175.328 0.008 0.000 1.158 67 H CA -0.969 55.083 56.048 0.006 0.000 1.159 67 H CB 3.628 33.393 29.762 0.006 0.000 1.757 67 H HN 0.259 8.608 8.280 0.114 0.000 0.546 68 L N 0.011 121.301 121.223 0.113 0.000 2.526 68 L HA 0.121 nan 4.340 nan 0.000 0.263 68 L C -0.295 176.613 176.870 0.064 0.000 0.943 68 L CA -0.060 54.823 54.840 0.071 0.000 0.859 68 L CB 3.417 45.502 42.059 0.043 0.000 1.313 68 L HN -0.055 8.241 8.230 0.110 0.000 0.406 69 E N 1.388 121.619 120.200 0.052 0.000 2.440 69 E HA -0.425 nan 4.350 nan 0.000 0.246 69 E C -0.025 176.602 176.600 0.046 0.000 1.165 69 E CA 0.636 57.062 56.400 0.043 0.000 0.726 69 E CB -1.637 28.086 29.700 0.040 0.000 1.271 69 E HN 0.974 9.363 8.360 0.048 0.000 0.397 70 G N -6.457 102.376 108.800 0.054 0.000 2.155 70 G HA2 -0.352 nan 3.960 nan 0.000 0.257 70 G HA3 -0.352 nan 3.960 nan 0.000 0.257 70 G C -0.574 174.371 174.900 0.074 0.000 0.983 70 G CA 0.305 45.436 45.100 0.051 0.000 0.676 70 G HN 0.201 8.506 8.290 0.058 0.020 0.528 71 K N -0.495 119.959 120.400 0.089 0.000 2.221 71 K HA 0.412 nan 4.320 nan 0.000 0.243 71 K C -1.258 175.398 176.600 0.094 0.000 0.968 71 K CA -1.267 55.068 56.287 0.080 0.000 0.846 71 K CB 3.021 35.549 32.500 0.048 0.000 1.141 71 K HN -0.475 7.644 8.250 0.086 0.183 0.434 72 V N 0.582 120.519 119.914 0.037 0.000 2.439 72 V HA 0.580 nan 4.120 nan 0.000 0.282 72 V C -0.869 175.149 176.094 -0.126 0.000 1.039 72 V CA -0.590 61.656 62.300 -0.091 0.000 0.913 72 V CB 0.488 32.282 31.823 -0.049 0.000 0.983 72 V HN 0.484 8.695 8.190 0.035 0.000 0.460 73 I N 6.335 126.780 120.570 -0.209 0.000 2.382 73 I HA 0.492 nan 4.170 nan 0.000 0.286 73 I C -1.821 174.179 176.117 -0.195 0.000 1.002 73 I CA -1.241 59.970 61.300 -0.148 0.000 1.135 73 I CB 2.329 40.266 38.000 -0.105 0.000 1.288 73 I HN 0.532 8.533 8.210 -0.349 0.000 0.448 74 L N 9.488 130.570 121.223 -0.236 0.000 2.290 74 L HA 0.618 nan 4.340 nan 0.000 0.284 74 L C -2.329 174.306 176.870 -0.392 0.000 1.078 74 L CA -0.769 53.846 54.840 -0.375 0.000 0.815 74 L CB 1.141 42.817 42.059 -0.638 0.000 1.162 74 L HN 0.640 8.748 8.230 -0.202 0.000 0.435 75 V N 6.730 126.507 119.914 -0.228 0.000 2.656 75 V HA 0.712 nan 4.120 nan 0.000 0.307 75 V C -2.166 173.953 176.094 0.042 0.000 1.051 75 V CA -1.804 60.454 62.300 -0.071 0.000 0.893 75 V CB 2.969 34.769 31.823 -0.038 0.000 0.999 75 V HN 0.758 8.860 8.190 -0.147 0.000 0.426 76 A N 6.368 129.325 122.820 0.229 0.000 2.365 76 A HA 0.978 nan 4.320 nan 0.000 0.318 76 A C -2.448 175.358 177.584 0.370 0.000 1.091 76 A CA -1.975 50.290 52.037 0.379 0.000 0.763 76 A CB 3.079 22.432 19.000 0.588 0.000 1.248 76 A HN 0.907 9.219 8.150 0.269 0.000 0.442 77 V N 1.918 122.044 119.914 0.352 0.000 2.638 77 V HA 0.526 nan 4.120 nan 0.000 0.306 77 V C -1.543 174.540 176.094 -0.019 0.000 1.052 77 V CA -1.086 61.309 62.300 0.157 0.000 0.885 77 V CB 3.108 34.945 31.823 0.024 0.000 0.999 77 V HN 0.687 9.093 8.190 0.359 0.000 0.424 78 H N 7.967 126.740 119.070 -0.494 0.000 2.969 78 H HA 0.261 nan 4.556 nan 0.000 0.269 78 H C 0.665 175.681 175.328 -0.520 0.000 1.223 78 H CA 0.048 55.446 56.048 -1.083 0.000 1.400 78 H CB 0.644 29.588 29.762 -1.363 0.000 1.500 78 H HN 0.640 8.848 8.280 -0.119 0.000 0.486 79 V N 7.702 127.249 119.914 -0.612 0.000 2.236 79 V HA -0.534 nan 4.120 nan 0.000 0.255 79 V C 1.152 177.013 176.094 -0.389 0.000 1.068 79 V CA 3.422 65.485 62.300 -0.394 0.000 1.044 79 V CB -0.695 30.948 31.823 -0.301 0.000 0.653 79 V HN 0.247 8.069 8.190 -0.614 0.000 0.448 80 A N -1.997 120.466 122.820 -0.595 0.000 2.178 80 A HA -0.220 nan 4.320 nan 0.000 0.218 80 A C 0.538 178.006 177.584 -0.193 0.000 1.157 80 A CA 2.206 54.022 52.037 -0.368 0.000 0.689 80 A CB 0.019 18.798 19.000 -0.369 0.000 0.787 80 A HN 0.352 7.951 8.150 -0.919 0.000 0.465 81 S N -5.192 110.434 115.700 -0.124 0.000 2.651 81 S HA 0.128 nan 4.470 nan 0.000 0.259 81 S C 0.999 175.600 174.600 0.002 0.000 1.073 81 S CA 0.174 58.364 58.200 -0.017 0.000 1.090 81 S CB 1.977 65.205 63.200 0.047 0.000 1.042 81 S HN -0.280 7.721 8.310 -0.225 0.174 0.581 82 G N 1.475 110.272 108.800 -0.005 0.000 2.176 82 G HA2 -0.442 nan 3.960 nan 0.000 0.253 82 G HA3 -0.442 nan 3.960 nan 0.000 0.253 82 G C -1.003 173.999 174.900 0.169 0.000 0.979 82 G CA 0.363 45.500 45.100 0.061 0.000 0.641 82 G HN -0.024 8.220 8.290 -0.076 0.000 0.530 83 Y N 2.938 123.225 120.300 -0.021 0.000 2.511 83 Y HA -0.071 nan 4.550 nan 0.000 0.332 83 Y C -1.708 174.212 175.900 0.034 0.000 1.177 83 Y CA 0.311 58.403 58.100 -0.013 0.000 1.422 83 Y CB 0.508 38.832 38.460 -0.227 0.000 1.271 83 Y HN -0.746 7.542 8.280 0.148 0.081 0.550 84 I N 0.985 121.211 120.570 -0.572 0.000 3.042 84 I HA 0.904 nan 4.170 nan 0.000 0.310 84 I C -1.646 174.216 176.117 -0.425 0.000 1.117 84 I CA -2.017 59.081 61.300 -0.336 0.000 1.003 84 I CB 4.323 42.181 38.000 -0.236 0.000 1.228 84 I HN 0.030 8.154 8.210 -0.691 -0.328 0.443 85 E N 0.423 120.622 120.200 -0.002 0.000 2.290 85 E HA 0.385 nan 4.350 nan 0.000 0.274 85 E C -2.427 174.350 176.600 0.295 0.000 0.889 85 E CA -0.584 55.904 56.400 0.147 0.000 0.760 85 E CB 4.773 34.628 29.700 0.258 0.000 1.206 85 E HN 0.178 8.616 8.360 0.129 0.000 0.419 86 A N 3.100 126.068 122.820 0.248 0.000 2.556 86 A HA 0.830 nan 4.320 nan 0.000 0.294 86 A C -2.065 175.661 177.584 0.237 0.000 1.091 86 A CA -1.170 50.990 52.037 0.205 0.000 0.704 86 A CB 3.427 22.465 19.000 0.063 0.000 1.300 86 A HN 0.211 8.478 8.150 0.194 0.000 0.406 87 E N 1.150 121.440 120.200 0.150 0.000 2.422 87 E HA 0.157 nan 4.350 nan 0.000 0.289 87 E C -1.882 174.746 176.600 0.047 0.000 0.985 87 E CA -0.343 56.148 56.400 0.152 0.000 0.812 87 E CB 3.499 33.384 29.700 0.309 0.000 1.226 87 E HN 0.373 8.743 8.360 0.016 0.000 0.419 88 V N 5.403 125.345 119.914 0.047 0.000 2.521 88 V HA 0.208 nan 4.120 nan 0.000 0.286 88 V C -0.134 175.977 176.094 0.028 0.000 1.034 88 V CA 0.546 62.856 62.300 0.016 0.000 1.045 88 V CB -1.016 30.823 31.823 0.026 0.000 0.974 88 V HN 0.569 8.798 8.190 0.066 0.000 0.480 89 I N 1.476 122.046 120.570 -0.000 0.000 2.493 89 I HA 0.710 nan 4.170 nan 0.000 0.298 89 I C -1.062 175.059 176.117 0.007 0.000 0.998 89 I CA -4.056 57.254 61.300 0.017 0.000 1.137 89 I CB 1.648 39.646 38.000 -0.003 0.000 1.310 89 I HN 0.323 8.515 8.210 -0.030 0.000 0.445 90 P HA -0.203 nan 4.420 nan 0.000 0.218 90 P C -1.292 176.008 177.300 -0.001 0.000 1.148 90 P CA 1.951 65.053 63.100 0.003 0.000 0.822 90 P CB 0.072 31.770 31.700 -0.004 0.000 0.784 91 A N -3.441 119.375 122.820 -0.008 0.000 2.594 91 A HA 0.154 nan 4.320 nan 0.000 0.295 91 A C -2.100 175.465 177.584 -0.031 0.000 1.071 91 A CA -1.131 50.899 52.037 -0.012 0.000 0.685 91 A CB 2.052 21.043 19.000 -0.016 0.000 1.285 91 A HN -0.868 7.261 8.150 -0.009 0.016 0.405 92 E N 1.519 121.701 120.200 -0.030 0.000 2.346 92 E HA -0.064 nan 4.350 nan 0.000 0.317 92 E C -1.129 175.412 176.600 -0.098 0.000 1.404 92 E CA -0.542 55.814 56.400 -0.072 0.000 1.534 92 E CB -1.224 28.463 29.700 -0.023 0.000 1.309 92 E HN 0.309 8.666 8.360 -0.006 0.000 0.499 93 T N -2.123 112.377 114.554 -0.090 0.000 2.952 93 T HA 0.308 nan 4.350 nan 0.000 0.286 93 T C 1.006 175.648 174.700 -0.096 0.000 1.024 93 T CA -2.197 59.855 62.100 -0.080 0.000 1.029 93 T CB 2.910 71.751 68.868 -0.047 0.000 1.094 93 T HN -0.364 7.772 8.240 -0.078 0.058 0.515 94 G N -0.383 108.375 108.800 -0.070 0.000 2.432 94 G HA2 -0.350 nan 3.960 nan 0.000 0.219 94 G HA3 -0.350 nan 3.960 nan 0.000 0.219 94 G C 0.864 175.760 174.900 -0.006 0.000 1.135 94 G CA 2.435 47.508 45.100 -0.045 0.000 0.767 94 G HN 0.485 8.741 8.290 -0.056 0.000 0.550 95 Q N 1.344 121.139 119.800 -0.007 0.000 2.030 95 Q HA -0.262 nan 4.340 nan 0.000 0.204 95 Q C 2.531 178.558 176.000 0.045 0.000 0.986 95 Q CA 3.914 59.721 55.803 0.007 0.000 0.843 95 Q CB -0.228 28.497 28.738 -0.021 0.000 0.904 95 Q HN 0.231 8.477 8.270 -0.021 0.011 0.420 96 E N -1.524 118.694 120.200 0.031 0.000 2.110 96 E HA -0.285 nan 4.350 nan 0.000 0.193 96 E C 2.631 179.313 176.600 0.136 0.000 0.988 96 E CA 2.657 59.111 56.400 0.089 0.000 0.804 96 E CB -0.398 29.323 29.700 0.034 0.000 0.745 96 E HN -0.515 7.842 8.360 -0.005 0.000 0.458 97 T N 2.164 116.744 114.554 0.043 0.000 2.777 97 T HA -0.184 nan 4.350 nan 0.000 0.266 97 T C 1.826 176.630 174.700 0.174 0.000 1.040 97 T CA 4.572 66.703 62.100 0.052 0.000 1.141 97 T CB -0.539 68.261 68.868 -0.113 0.000 0.868 97 T HN -0.110 8.039 8.240 -0.015 0.082 0.444 98 A N 1.869 124.775 122.820 0.143 0.000 1.933 98 A HA -0.219 nan 4.320 nan 0.000 0.218 98 A C 1.286 178.979 177.584 0.181 0.000 1.175 98 A CA 3.067 55.194 52.037 0.149 0.000 0.628 98 A CB -0.952 18.112 19.000 0.106 0.000 0.814 98 A HN 0.404 8.506 8.150 0.099 0.107 0.444 99 Y N -0.123 120.213 120.300 0.060 0.000 2.145 99 Y HA -0.409 nan 4.550 nan 0.000 0.286 99 Y C 1.373 177.322 175.900 0.083 0.000 1.145 99 Y CA 2.348 60.473 58.100 0.042 0.000 1.148 99 Y CB -0.072 38.409 38.460 0.035 0.000 0.981 99 Y HN -0.335 8.118 8.280 0.287 0.000 0.507 100 F N -0.014 119.921 119.950 -0.026 0.000 2.134 100 F HA -0.428 nan 4.527 nan 0.000 0.299 100 F C 1.456 177.200 175.800 -0.094 0.000 1.097 100 F CA 4.162 62.106 58.000 -0.093 0.000 1.264 100 F CB 0.254 39.259 39.000 0.007 0.000 1.001 100 F HN -0.296 8.230 8.300 0.377 0.000 0.479 101 L N -1.119 120.212 121.223 0.181 0.000 2.046 101 L HA -0.478 nan 4.340 nan 0.000 0.208 101 L C 1.948 178.779 176.870 -0.065 0.000 1.077 101 L CA 3.392 58.274 54.840 0.070 0.000 0.747 101 L CB -0.238 41.909 42.059 0.147 0.000 0.896 101 L HN 0.062 8.465 8.230 0.287 0.000 0.432 102 L N -1.607 119.578 121.223 -0.062 0.000 2.017 102 L HA -0.528 nan 4.340 nan 0.000 0.208 102 L C 2.070 178.841 176.870 -0.165 0.000 1.073 102 L CA 3.361 58.155 54.840 -0.077 0.000 0.745 102 L CB -0.502 41.504 42.059 -0.088 0.000 0.894 102 L HN -0.085 8.131 8.230 -0.023 0.000 0.432 103 K N -1.149 119.068 120.400 -0.304 0.000 2.032 103 K HA -0.398 nan 4.320 nan 0.000 0.209 103 K C 2.662 179.073 176.600 -0.315 0.000 1.048 103 K CA 3.316 59.396 56.287 -0.345 0.000 0.927 103 K CB -0.224 31.985 32.500 -0.484 0.000 0.712 103 K HN -0.687 7.345 8.250 -0.362 0.000 0.441 104 L N -1.436 119.551 121.223 -0.394 0.000 2.012 104 L HA -0.373 nan 4.340 nan 0.000 0.210 104 L C 1.400 178.122 176.870 -0.246 0.000 1.073 104 L CA 3.005 57.629 54.840 -0.359 0.000 0.748 104 L CB -0.294 41.470 42.059 -0.491 0.000 0.891 104 L HN -0.162 7.786 8.230 -0.470 0.000 0.431 105 A N -2.880 119.823 122.820 -0.195 0.000 2.015 105 A HA -0.181 nan 4.320 nan 0.000 0.219 105 A C 2.380 179.924 177.584 -0.066 0.000 1.163 105 A CA 2.776 54.751 52.037 -0.104 0.000 0.646 105 A CB -0.744 18.241 19.000 -0.026 0.000 0.806 105 A HN 0.305 8.343 8.150 -0.187 0.000 0.448 106 G N -3.706 105.041 108.800 -0.088 0.000 2.650 106 G HA2 -0.152 nan 3.960 nan 0.000 0.214 106 G HA3 -0.152 nan 3.960 nan 0.000 0.214 106 G C 0.065 174.863 174.900 -0.170 0.000 1.136 106 G CA 0.728 45.779 45.100 -0.082 0.000 0.789 106 G HN -0.138 8.064 8.290 -0.113 0.020 0.536 107 R N -0.136 120.208 120.500 -0.259 0.000 2.103 107 R HA 0.084 nan 4.340 nan 0.000 0.212 107 R C -0.534 175.367 176.300 -0.665 0.000 1.107 107 R CA 1.124 56.913 56.100 -0.518 0.000 1.025 107 R CB 1.345 31.283 30.300 -0.604 0.000 0.929 107 R HN -0.573 7.391 8.270 -0.218 0.175 0.456 108 W N -3.318 117.929 121.300 -0.088 0.000 2.850 108 W HA 0.430 nan 4.660 nan 0.000 0.349 108 W C -2.169 174.357 176.519 0.012 0.000 1.133 108 W CA -3.146 54.196 57.345 -0.006 0.000 1.117 108 W CB 0.436 29.985 29.460 0.148 0.000 1.442 108 W HN -0.296 7.831 8.180 -0.089 0.000 0.575 109 P HA -0.002 nan 4.420 nan 0.000 0.252 109 P C -1.740 175.737 177.300 0.295 0.000 1.727 109 P CA -0.281 62.957 63.100 0.230 0.000 1.134 109 P CB -1.338 30.481 31.700 0.197 0.000 1.876 110 V N 2.952 122.972 119.914 0.177 0.000 2.387 110 V HA -0.106 nan 4.120 nan 0.000 0.260 110 V C -0.226 175.932 176.094 0.107 0.000 1.054 110 V CA 0.233 62.605 62.300 0.120 0.000 0.967 110 V CB -1.194 30.524 31.823 -0.175 0.000 1.036 110 V HN -0.238 7.985 8.190 0.097 0.026 0.481 111 K N 6.514 127.006 120.400 0.152 0.000 2.287 111 K HA 0.185 nan 4.320 nan 0.000 0.199 111 K C -0.285 176.340 176.600 0.043 0.000 1.061 111 K CA 1.375 57.709 56.287 0.078 0.000 0.976 111 K CB 1.980 34.521 32.500 0.069 0.000 0.898 111 K HN 0.446 8.738 8.250 0.247 0.106 0.492 112 T N 0.557 115.133 114.554 0.036 0.000 2.921 112 T HA 0.626 nan 4.350 nan 0.000 0.297 112 T C -2.272 172.361 174.700 -0.111 0.000 1.013 112 T CA -0.008 62.055 62.100 -0.061 0.000 0.990 112 T CB 2.759 71.546 68.868 -0.134 0.000 1.023 112 T HN -0.272 8.028 8.240 0.100 0.000 0.447 113 V N 0.297 120.145 119.914 -0.110 0.000 2.448 113 V HA 0.886 nan 4.120 nan 0.000 0.295 113 V C -1.813 174.213 176.094 -0.113 0.000 1.025 113 V CA -3.038 59.209 62.300 -0.089 0.000 0.859 113 V CB 1.375 33.191 31.823 -0.012 0.000 0.988 113 V HN 0.721 8.861 8.190 -0.084 0.000 0.431 114 H N 6.849 125.862 119.070 -0.095 0.000 2.504 114 H HA 0.725 nan 4.556 nan 0.000 0.322 114 H C -0.804 174.391 175.328 -0.221 0.000 1.055 114 H CA -1.651 54.302 56.048 -0.159 0.000 1.231 114 H CB 1.905 31.608 29.762 -0.100 0.000 1.417 114 H HN 0.691 8.931 8.280 -0.067 0.000 0.472 115 T N 0.874 115.332 114.554 -0.160 0.000 2.838 115 T HA 0.546 nan 4.350 nan 0.000 0.292 115 T C -1.586 173.068 174.700 -0.076 0.000 1.113 115 T CA -2.433 59.473 62.100 -0.324 0.000 1.008 115 T CB 2.917 71.347 68.868 -0.729 0.000 1.259 115 T HN 0.409 8.549 8.240 -0.166 0.000 0.520 116 D N -0.378 119.988 120.400 -0.057 0.000 2.469 116 D HA 0.010 nan 4.640 nan 0.000 0.278 116 D C -0.004 176.450 176.300 0.257 0.000 1.231 116 D CA -1.408 52.659 54.000 0.111 0.000 1.075 116 D CB 0.685 41.542 40.800 0.095 0.000 1.121 116 D HN 0.049 8.278 8.370 -0.235 0.000 0.571 117 N N -0.943 117.864 118.700 0.179 0.000 2.550 117 N HA -0.191 nan 4.740 nan 0.000 0.186 117 N C 0.676 176.260 175.510 0.124 0.000 1.110 117 N CA 0.537 53.650 53.050 0.105 0.000 0.912 117 N CB 0.341 38.858 38.487 0.049 0.000 0.968 117 N HN 0.346 8.806 8.380 0.132 0.000 0.448 118 G N 0.644 109.595 108.800 0.251 0.000 2.187 118 G HA2 -0.196 nan 3.960 nan 0.000 0.239 118 G HA3 -0.196 nan 3.960 nan 0.000 0.239 118 G C 0.408 175.389 174.900 0.135 0.000 1.200 118 G CA 0.206 45.444 45.100 0.229 0.000 0.888 118 G HN -0.282 8.395 8.290 0.310 -0.202 0.482 119 S N 4.609 120.330 115.700 0.036 0.000 2.380 119 S HA -0.500 nan 4.470 nan 0.000 0.229 119 S C 1.557 176.139 174.600 -0.029 0.000 1.043 119 S CA 3.972 62.169 58.200 -0.006 0.000 1.038 119 S CB -0.348 62.840 63.200 -0.020 0.000 0.872 119 S HN 0.615 8.944 8.310 0.032 0.000 0.456 120 N N 0.663 119.290 118.700 -0.121 0.000 2.120 120 N HA -0.252 nan 4.740 nan 0.000 0.188 120 N C 1.955 177.361 175.510 -0.174 0.000 1.024 120 N CA 2.513 55.427 53.050 -0.226 0.000 0.852 120 N CB -1.191 37.041 38.487 -0.425 0.000 1.003 120 N HN 0.238 8.525 8.380 -0.136 0.011 0.424 121 F N -0.198 119.822 119.950 0.117 0.000 2.456 121 F HA 0.016 nan 4.527 nan 0.000 0.298 121 F C 1.860 177.846 175.800 0.310 0.000 1.104 121 F CA 2.482 60.608 58.000 0.210 0.000 1.435 121 F CB -0.214 38.940 39.000 0.257 0.000 1.078 121 F HN -0.225 7.937 8.300 -0.077 0.092 0.546 122 T N -5.803 108.924 114.554 0.289 0.000 3.081 122 T HA 0.070 nan 4.350 nan 0.000 0.250 122 T C 0.824 175.573 174.700 0.081 0.000 1.100 122 T CA -0.319 61.831 62.100 0.083 0.000 1.038 122 T CB 0.113 68.859 68.868 -0.203 0.000 0.962 122 T HN -0.385 7.844 8.240 0.194 0.128 0.516 123 S N 3.135 118.887 115.700 0.087 0.000 2.566 123 S HA -0.059 nan 4.470 nan 0.000 0.280 123 S C 1.749 176.397 174.600 0.080 0.000 1.343 123 S CA 0.598 58.831 58.200 0.056 0.000 1.036 123 S CB 1.623 64.841 63.200 0.031 0.000 0.866 123 S HN -0.500 7.707 8.310 0.096 0.160 0.526 124 T N -1.020 113.567 114.554 0.055 0.000 2.867 124 T HA -0.134 nan 4.350 nan 0.000 0.268 124 T C 2.246 176.987 174.700 0.068 0.000 1.057 124 T CA 3.493 65.630 62.100 0.062 0.000 1.136 124 T CB -0.393 68.500 68.868 0.043 0.000 0.874 124 T HN 0.365 8.627 8.240 0.036 0.000 0.466 125 T N 2.793 117.380 114.554 0.055 0.000 2.821 125 T HA -0.114 nan 4.350 nan 0.000 0.267 125 T C 1.745 176.493 174.700 0.079 0.000 1.046 125 T CA 3.518 65.650 62.100 0.053 0.000 1.139 125 T CB -0.540 68.346 68.868 0.031 0.000 0.871 125 T HN -0.075 8.182 8.240 0.043 0.009 0.454 126 V N 2.939 122.913 119.914 0.100 0.000 2.427 126 V HA -0.352 nan 4.120 nan 0.000 0.248 126 V C 1.307 177.493 176.094 0.153 0.000 1.051 126 V CA 4.111 66.494 62.300 0.139 0.000 1.048 126 V CB -0.869 31.062 31.823 0.182 0.000 0.666 126 V HN -0.431 7.813 8.190 0.091 0.000 0.456 127 K N -0.084 120.408 120.400 0.153 0.000 2.032 127 K HA -0.414 nan 4.320 nan 0.000 0.209 127 K C 1.863 178.543 176.600 0.133 0.000 1.048 127 K CA 3.716 60.095 56.287 0.153 0.000 0.927 127 K CB -0.183 32.403 32.500 0.144 0.000 0.712 127 K HN -0.124 8.143 8.250 0.145 0.070 0.441 128 A N -1.917 120.974 122.820 0.118 0.000 1.902 128 A HA -0.234 nan 4.320 nan 0.000 0.217 128 A C 1.940 179.620 177.584 0.159 0.000 1.181 128 A CA 2.914 55.025 52.037 0.122 0.000 0.623 128 A CB -0.957 18.097 19.000 0.090 0.000 0.818 128 A HN 0.109 8.323 8.150 0.105 0.000 0.443 129 A N -1.638 121.264 122.820 0.138 0.000 1.877 129 A HA -0.358 nan 4.320 nan 0.000 0.216 129 A C 1.757 179.467 177.584 0.211 0.000 1.186 129 A CA 3.298 55.428 52.037 0.156 0.000 0.620 129 A CB -0.726 18.345 19.000 0.117 0.000 0.822 129 A HN -0.178 7.969 8.150 0.116 0.073 0.443 130 C N -1.452 117.947 119.300 0.165 0.000 2.425 130 C HA -0.358 nan 4.460 nan 0.000 0.277 130 C C 2.029 177.099 174.990 0.134 0.000 1.280 130 C CA 4.325 63.426 59.018 0.138 0.000 1.744 130 C CB -2.087 25.719 27.740 0.110 0.000 1.989 130 C HN 0.269 8.590 8.230 0.151 0.000 0.491 131 E N 0.077 120.363 120.200 0.144 0.000 2.072 131 E HA -0.331 nan 4.350 nan 0.000 0.191 131 E C 2.540 179.215 176.600 0.125 0.000 0.985 131 E CA 3.054 59.523 56.400 0.115 0.000 0.801 131 E CB -0.180 29.587 29.700 0.112 0.000 0.750 131 E HN -0.157 8.219 8.360 0.151 0.075 0.452 132 W N 0.832 122.147 121.300 0.025 0.000 2.358 132 W HA -0.255 nan 4.660 nan 0.000 0.303 132 W C 1.795 178.320 176.519 0.010 0.000 1.208 132 W CA 2.756 60.112 57.345 0.018 0.000 1.274 132 W CB 0.323 29.794 29.460 0.020 0.000 1.138 132 W HN 0.176 8.561 8.180 0.343 0.000 0.515 133 G N -5.700 103.259 108.800 0.265 0.000 2.813 133 G HA2 -0.034 nan 3.960 nan 0.000 0.209 133 G HA3 -0.034 nan 3.960 nan 0.000 0.209 133 G C 0.189 175.073 174.900 -0.026 0.000 1.150 133 G CA -0.380 44.787 45.100 0.111 0.000 0.785 133 G HN -0.323 8.185 8.290 0.364 0.000 0.535 134 G N 0.871 109.655 108.800 -0.027 0.000 2.221 134 G HA2 -0.345 nan 3.960 nan 0.000 0.265 134 G HA3 -0.345 nan 3.960 nan 0.000 0.265 134 G C -0.354 174.547 174.900 0.003 0.000 1.041 134 G CA 0.216 45.297 45.100 -0.032 0.000 0.807 134 G HN -0.513 7.591 8.290 0.004 0.188 0.502 135 I N -0.643 119.945 120.570 0.029 0.000 2.359 135 I HA 0.028 nan 4.170 nan 0.000 0.294 135 I C -1.407 174.726 176.117 0.026 0.000 0.987 135 I CA -0.689 60.629 61.300 0.030 0.000 1.225 135 I CB 1.089 39.112 38.000 0.039 0.000 1.366 135 I HN 0.078 8.190 8.210 0.047 0.126 0.466 136 K N 7.465 127.873 120.400 0.013 0.000 2.172 136 K HA 0.197 nan 4.320 nan 0.000 0.276 136 K C -1.444 175.141 176.600 -0.025 0.000 1.013 136 K CA -1.251 55.040 56.287 0.006 0.000 0.913 136 K CB 1.906 34.412 32.500 0.011 0.000 1.055 136 K HN 0.719 8.869 8.250 0.012 0.107 0.461 137 Q N 3.448 123.215 119.800 -0.054 0.000 2.266 137 Q HA 0.550 nan 4.340 nan 0.000 0.261 137 Q C -0.723 175.116 176.000 -0.268 0.000 0.985 137 Q CA -0.725 54.961 55.803 -0.196 0.000 0.873 137 Q CB 2.768 31.339 28.738 -0.278 0.000 1.306 137 Q HN 0.281 8.539 8.270 -0.020 0.000 0.447 138 E N 0.732 120.698 120.200 -0.391 0.000 2.278 138 E HA 0.308 nan 4.350 nan 0.000 0.272 138 E C -1.833 174.479 176.600 -0.480 0.000 0.890 138 E CA -0.986 55.245 56.400 -0.283 0.000 0.770 138 E CB 3.514 33.227 29.700 0.021 0.000 1.212 138 E HN 0.166 8.277 8.360 -0.415 0.000 0.415 139 F N 2.427 122.390 119.950 0.022 0.000 2.458 139 F HA 0.847 nan 4.527 nan 0.000 0.336 139 F C 0.211 175.991 175.800 -0.033 0.000 1.114 139 F CA -1.040 56.962 58.000 0.003 0.000 0.987 139 F CB 1.873 40.890 39.000 0.029 0.000 1.130 139 F HN 0.100 8.423 8.300 0.037 0.000 0.458 150 V N 3.318 123.221 119.914 -0.018 0.000 2.231 150 V HA -0.390 nan 4.120 nan 0.000 0.248 150 V C 1.410 177.492 176.094 -0.021 0.000 1.054 150 V CA 2.442 64.730 62.300 -0.021 0.000 1.015 150 V CB 0.093 31.896 31.823 -0.033 0.000 0.638 150 V HN 0.144 8.322 8.190 -0.020 0.000 0.444 151 I N -0.426 120.133 120.570 -0.018 0.000 2.335 151 I HA -0.333 nan 4.170 nan 0.000 0.251 151 I C 1.522 177.628 176.117 -0.017 0.000 1.129 151 I CA 2.621 63.910 61.300 -0.018 0.000 1.402 151 I CB -0.804 37.187 38.000 -0.015 0.000 1.069 151 I HN -0.134 8.066 8.210 -0.016 0.000 0.424 152 E N -0.822 119.371 120.200 -0.010 0.000 2.051 152 E HA -0.349 nan 4.350 nan 0.000 0.192 152 E C 2.749 179.345 176.600 -0.007 0.000 0.991 152 E CA 3.764 60.162 56.400 -0.004 0.000 0.799 152 E CB -0.442 29.259 29.700 0.001 0.000 0.748 152 E HN 0.312 8.649 8.360 -0.010 0.016 0.449 153 S N 0.437 116.131 115.700 -0.009 0.000 2.368 153 S HA -0.279 nan 4.470 nan 0.000 0.225 153 S C 2.165 176.754 174.600 -0.019 0.000 1.030 153 S CA 3.490 61.686 58.200 -0.006 0.000 0.999 153 S CB -0.464 62.736 63.200 -0.000 0.000 0.844 153 S HN -0.329 7.975 8.310 -0.010 0.000 0.459 154 M N 1.538 121.113 119.600 -0.041 0.000 2.086 154 M HA -0.316 nan 4.480 nan 0.000 0.261 154 M C 2.146 178.394 176.300 -0.087 0.000 1.067 154 M CA 2.275 57.517 55.300 -0.096 0.000 1.116 154 M CB -1.286 31.241 32.600 -0.121 0.000 1.348 154 M HN 0.086 8.355 8.290 -0.034 0.000 0.407 155 N N -0.186 118.483 118.700 -0.052 0.000 2.104 155 N HA -0.337 nan 4.740 nan 0.000 0.190 155 N C 2.394 177.890 175.510 -0.023 0.000 1.024 155 N CA 3.081 56.109 53.050 -0.037 0.000 0.853 155 N CB -0.668 37.808 38.487 -0.018 0.000 1.008 155 N HN -0.138 8.217 8.380 -0.041 0.000 0.424 156 K N 0.747 121.139 120.400 -0.013 0.000 2.009 156 K HA -0.360 nan 4.320 nan 0.000 0.210 156 K C 2.085 178.686 176.600 0.001 0.000 1.049 156 K CA 3.700 59.987 56.287 -0.000 0.000 0.929 156 K CB 0.087 32.590 32.500 0.005 0.000 0.714 156 K HN -0.265 7.972 8.250 -0.014 0.004 0.440 157 E N -0.471 119.727 120.200 -0.004 0.000 2.150 157 E HA -0.281 nan 4.350 nan 0.000 0.193 157 E C 2.289 178.891 176.600 0.004 0.000 0.985 157 E CA 2.837 59.245 56.400 0.013 0.000 0.814 157 E CB 0.051 29.775 29.700 0.039 0.000 0.752 157 E HN -0.220 8.133 8.360 -0.012 0.000 0.466 158 L N 0.158 121.357 121.223 -0.038 0.000 2.017 158 L HA -0.350 nan 4.340 nan 0.000 0.208 158 L C 1.500 178.369 176.870 -0.001 0.000 1.073 158 L CA 3.474 58.291 54.840 -0.038 0.000 0.745 158 L CB -0.147 41.870 42.059 -0.070 0.000 0.894 158 L HN 0.413 8.502 8.230 -0.059 0.106 0.432 159 K N -1.788 118.611 120.400 -0.001 0.000 2.103 159 K HA -0.462 nan 4.320 nan 0.000 0.207 159 K C 2.271 178.883 176.600 0.019 0.000 1.048 159 K CA 3.890 60.184 56.287 0.011 0.000 0.930 159 K CB -0.401 32.106 32.500 0.012 0.000 0.716 159 K HN -0.172 8.072 8.250 -0.010 0.000 0.444 160 K N 0.025 120.438 120.400 0.021 0.000 2.002 160 K HA -0.274 nan 4.320 nan 0.000 0.209 160 K C 2.359 178.979 176.600 0.034 0.000 1.048 160 K CA 3.259 59.563 56.287 0.027 0.000 0.930 160 K CB -0.120 32.398 32.500 0.030 0.000 0.714 160 K HN -0.508 7.650 8.250 0.017 0.102 0.438 161 I N -0.617 119.979 120.570 0.043 0.000 2.226 161 I HA -0.516 nan 4.170 nan 0.000 0.245 161 I C 2.101 178.246 176.117 0.046 0.000 1.100 161 I CA 3.862 65.194 61.300 0.054 0.000 1.374 161 I CB -0.097 37.950 38.000 0.079 0.000 1.057 161 I HN -0.104 8.132 8.210 0.043 0.000 0.413 162 I N -0.730 119.863 120.570 0.039 0.000 2.208 162 I HA -0.578 nan 4.170 nan 0.000 0.245 162 I C 2.105 178.239 176.117 0.029 0.000 1.097 162 I CA 4.050 65.371 61.300 0.034 0.000 1.363 162 I CB -0.676 37.341 38.000 0.029 0.000 1.051 162 I HN 0.454 8.685 8.210 0.035 0.000 0.413 163 G N -2.053 106.763 108.800 0.027 0.000 2.418 163 G HA2 -0.350 nan 3.960 nan 0.000 0.217 163 G HA3 -0.350 nan 3.960 nan 0.000 0.217 163 G C 0.888 175.801 174.900 0.022 0.000 1.158 163 G CA 1.770 46.883 45.100 0.023 0.000 0.771 163 G HN -0.165 8.048 8.290 0.027 0.093 0.545 164 Q N -0.677 119.139 119.800 0.026 0.000 2.119 164 Q HA -0.125 nan 4.340 nan 0.000 0.201 164 Q C 1.970 177.983 176.000 0.022 0.000 0.972 164 Q CA 2.407 58.224 55.803 0.024 0.000 0.847 164 Q CB 0.338 29.095 28.738 0.030 0.000 0.903 164 Q HN -0.385 7.817 8.270 0.029 0.086 0.433 165 V N -7.799 112.130 119.914 0.024 0.000 3.578 165 V HA 0.399 nan 4.120 nan 0.000 0.290 165 V C 1.209 177.311 176.094 0.013 0.000 1.376 165 V CA -0.739 61.572 62.300 0.018 0.000 1.083 165 V CB -0.340 31.497 31.823 0.023 0.000 0.911 165 V HN -0.130 8.077 8.190 0.029 0.000 0.433 166 R N 2.156 122.665 120.500 0.015 0.000 2.154 166 R HA -0.365 nan 4.340 nan 0.000 0.248 166 R C 1.329 177.630 176.300 0.001 0.000 1.155 166 R CA 3.018 59.125 56.100 0.012 0.000 0.979 166 R CB -0.614 29.694 30.300 0.013 0.000 0.869 166 R HN -0.037 8.084 8.270 0.018 0.160 0.452 167 D N -1.486 118.913 120.400 -0.001 0.000 2.269 167 D HA -0.126 nan 4.640 nan 0.000 0.208 167 D C 1.400 177.692 176.300 -0.013 0.000 0.963 167 D CA 2.514 56.509 54.000 -0.008 0.000 0.864 167 D CB -0.688 40.109 40.800 -0.005 0.000 0.936 167 D HN 0.229 8.571 8.370 0.003 0.029 0.505 168 Q N -2.465 117.329 119.800 -0.010 0.000 2.515 168 Q HA -0.091 nan 4.340 nan 0.000 0.212 168 Q C -0.377 175.611 176.000 -0.019 0.000 0.970 168 Q CA 0.197 55.991 55.803 -0.015 0.000 0.941 168 Q CB -0.044 28.685 28.738 -0.014 0.000 0.998 168 Q HN -0.022 8.078 8.270 -0.004 0.168 0.518 169 A N -1.391 121.417 122.820 -0.020 0.000 2.587 169 A HA 0.211 nan 4.320 nan 0.000 0.293 169 A C -1.321 176.227 177.584 -0.059 0.000 1.087 169 A CA -0.809 51.214 52.037 -0.024 0.000 0.692 169 A CB 1.911 20.913 19.000 0.004 0.000 1.291 169 A HN -0.766 7.314 8.150 -0.018 0.059 0.407 170 E N -0.393 119.736 120.200 -0.118 0.000 2.076 170 E HA -0.171 nan 4.350 nan 0.000 0.190 170 E C -0.220 176.169 176.600 -0.352 0.000 0.979 170 E CA 1.741 57.976 56.400 -0.275 0.000 0.807 170 E CB 0.390 29.834 29.700 -0.425 0.000 0.761 170 E HN 0.436 8.744 8.360 -0.086 0.000 0.454 171 H N -2.694 116.382 119.070 0.010 0.000 2.533 171 H HA 0.155 nan 4.556 nan 0.000 0.343 171 H C 0.480 175.817 175.328 0.015 0.000 1.160 171 H CA -1.440 54.616 56.048 0.013 0.000 1.218 171 H CB 1.438 31.209 29.762 0.015 0.000 1.566 171 H HN -0.327 7.926 8.280 -0.045 0.000 0.522 172 L N 2.732 124.042 121.223 0.146 0.000 2.042 172 L HA -0.356 nan 4.340 nan 0.000 0.210 172 L C 1.011 177.932 176.870 0.085 0.000 1.076 172 L CA 3.088 57.980 54.840 0.087 0.000 0.749 172 L CB 0.007 42.107 42.059 0.069 0.000 0.893 172 L HN 0.503 8.831 8.230 0.163 0.000 0.432 173 K N -4.988 115.469 120.400 0.094 0.000 2.113 173 K HA -0.343 nan 4.320 nan 0.000 0.208 173 K C 2.016 178.662 176.600 0.077 0.000 1.047 173 K CA 3.164 59.494 56.287 0.072 0.000 0.928 173 K CB -1.222 31.306 32.500 0.048 0.000 0.716 173 K HN 0.284 8.601 8.250 0.112 0.000 0.446 174 T N 1.930 116.541 114.554 0.095 0.000 2.770 174 T HA -0.169 nan 4.350 nan 0.000 0.263 174 T C 1.734 176.470 174.700 0.060 0.000 1.039 174 T CA 3.848 65.995 62.100 0.079 0.000 1.142 174 T CB -0.575 68.348 68.868 0.093 0.000 0.868 174 T HN -0.713 7.596 8.240 0.131 0.010 0.435 175 A N 1.028 123.882 122.820 0.058 0.000 1.940 175 A HA -0.271 nan 4.320 nan 0.000 0.219 175 A C 1.748 179.364 177.584 0.053 0.000 1.176 175 A CA 3.171 55.235 52.037 0.045 0.000 0.631 175 A CB -0.939 18.085 19.000 0.039 0.000 0.814 175 A HN -0.390 7.801 8.150 0.069 0.000 0.446 176 V N -0.941 119.008 119.914 0.057 0.000 2.343 176 V HA -0.495 nan 4.120 nan 0.000 0.247 176 V C 2.618 178.759 176.094 0.078 0.000 1.051 176 V CA 4.655 66.990 62.300 0.059 0.000 1.036 176 V CB -1.091 30.765 31.823 0.055 0.000 0.654 176 V HN 0.454 8.670 8.190 0.059 0.009 0.451 177 Q N -2.028 117.823 119.800 0.086 0.000 2.172 177 Q HA -0.253 nan 4.340 nan 0.000 0.200 177 Q C 2.769 178.847 176.000 0.131 0.000 0.964 177 Q CA 2.295 58.164 55.803 0.111 0.000 0.855 177 Q CB -0.696 28.102 28.738 0.100 0.000 0.918 177 Q HN -0.544 7.689 8.270 0.077 0.083 0.444 178 M N -0.083 119.568 119.600 0.084 0.000 2.132 178 M HA -0.389 nan 4.480 nan 0.000 0.263 178 M C 1.872 178.255 176.300 0.139 0.000 1.065 178 M CA 3.927 59.265 55.300 0.063 0.000 1.122 178 M CB -0.196 32.409 32.600 0.009 0.000 1.365 178 M HN 0.096 8.338 8.290 0.065 0.087 0.411 179 A N -0.022 122.867 122.820 0.114 0.000 1.883 179 A HA -0.253 nan 4.320 nan 0.000 0.217 179 A C 2.012 179.691 177.584 0.158 0.000 1.186 179 A CA 3.477 55.585 52.037 0.119 0.000 0.624 179 A CB -0.964 18.082 19.000 0.076 0.000 0.822 179 A HN 0.232 8.435 8.150 0.087 0.000 0.444 180 V N -0.194 119.807 119.914 0.145 0.000 2.343 180 V HA -0.440 nan 4.120 nan 0.000 0.247 180 V C 1.399 177.609 176.094 0.195 0.000 1.051 180 V CA 4.411 66.792 62.300 0.135 0.000 1.036 180 V CB -1.043 30.842 31.823 0.103 0.000 0.654 180 V HN -0.062 8.204 8.190 0.126 0.000 0.451 181 F N 0.749 120.746 119.950 0.078 0.000 2.069 181 F HA -0.469 nan 4.527 nan 0.000 0.298 181 F C 1.566 177.411 175.800 0.074 0.000 1.113 181 F CA 3.740 61.788 58.000 0.080 0.000 1.214 181 F CB 0.234 39.276 39.000 0.068 0.000 0.978 181 F HN -0.538 7.970 8.300 0.346 0.000 0.474 182 I N -1.699 119.122 120.570 0.418 0.000 2.179 182 I HA -0.698 nan 4.170 nan 0.000 0.242 182 I C 1.726 177.920 176.117 0.127 0.000 1.088 182 I CA 4.467 65.930 61.300 0.271 0.000 1.357 182 I CB -0.307 37.820 38.000 0.213 0.000 1.051 182 I HN 0.077 8.537 8.210 0.418 0.000 0.409 183 H N 0.480 119.585 119.070 0.059 0.000 2.293 183 H HA -0.383 nan 4.556 nan 0.000 0.300 183 H C 2.325 177.644 175.328 -0.015 0.000 1.082 183 H CA 4.365 60.422 56.048 0.014 0.000 1.308 183 H CB 0.204 29.963 29.762 -0.004 0.000 1.375 183 H HN 0.145 8.575 8.280 0.250 0.000 0.495 184 N N -1.749 116.927 118.700 -0.041 0.000 2.309 184 N HA -0.224 nan 4.740 nan 0.000 0.182 184 N C 2.175 177.615 175.510 -0.116 0.000 1.018 184 N CA 2.594 55.598 53.050 -0.075 0.000 0.876 184 N CB -0.216 38.279 38.487 0.013 0.000 0.972 184 N HN 0.047 8.481 8.380 0.089 0.000 0.434 185 K N -1.694 118.611 120.400 -0.158 0.000 2.314 185 K HA 0.021 nan 4.320 nan 0.000 0.198 185 K C 0.424 176.971 176.600 -0.088 0.000 1.045 185 K CA -0.697 55.498 56.287 -0.154 0.000 0.988 185 K CB 0.352 32.707 32.500 -0.242 0.000 0.783 185 K HN -0.508 7.628 8.250 -0.145 0.027 0.484 186 K N 1.888 122.231 120.400 -0.094 0.000 2.489 186 K HA -0.245 nan 4.320 nan 0.000 0.278 186 K C -0.636 175.921 176.600 -0.071 0.000 1.000 186 K CA 0.760 57.003 56.287 -0.073 0.000 1.012 186 K CB 0.743 33.189 32.500 -0.090 0.000 0.903 186 K HN -0.530 7.549 8.250 -0.117 0.100 0.485 187 R N 2.512 122.988 120.500 -0.039 0.000 2.445 187 R HA 0.227 nan 4.340 nan 0.000 0.308 187 R C -0.559 175.728 176.300 -0.021 0.000 0.961 187 R CA -1.862 54.220 56.100 -0.029 0.000 0.862 187 R CB 1.826 32.109 30.300 -0.027 0.000 1.144 187 R HN 0.201 8.455 8.270 -0.027 0.000 0.447 188 K N 5.574 125.965 120.400 -0.014 0.000 2.437 188 K HA -0.256 nan 4.320 nan 0.000 0.277 188 K C 0.754 177.352 176.600 -0.004 0.000 1.073 188 K CA 1.630 57.913 56.287 -0.007 0.000 1.105 188 K CB 0.129 32.630 32.500 0.001 0.000 0.881 188 K HN 0.886 9.130 8.250 -0.011 0.000 0.475 189 G N 4.066 112.865 108.800 -0.002 0.000 2.179 189 G HA2 -0.329 nan 3.960 nan 0.000 0.260 189 G HA3 -0.329 nan 3.960 nan 0.000 0.260 189 G C -0.010 174.889 174.900 -0.002 0.000 0.977 189 G CA -0.022 45.078 45.100 -0.000 0.000 0.641 189 G HN 0.561 8.851 8.290 -0.001 0.000 0.533 190 G N 0.260 109.058 108.800 -0.004 0.000 2.168 190 G HA2 -0.448 nan 3.960 nan 0.000 0.263 190 G HA3 -0.448 nan 3.960 nan 0.000 0.263 190 G C -0.591 174.304 174.900 -0.007 0.000 0.977 190 G CA 0.397 45.495 45.100 -0.003 0.000 0.659 190 G HN 0.231 8.304 8.290 -0.006 0.213 0.533 191 I N 0.191 120.754 120.570 -0.013 0.000 2.548 191 I HA 0.059 nan 4.170 nan 0.000 0.287 191 I C 0.621 176.720 176.117 -0.029 0.000 1.103 191 I CA -0.449 60.840 61.300 -0.018 0.000 1.049 191 I CB 1.306 39.298 38.000 -0.014 0.000 1.232 191 I HN -0.850 7.307 8.210 -0.012 0.046 0.429 192 G N 7.149 115.923 108.800 -0.044 0.000 2.633 192 G HA2 -0.384 nan 3.960 nan 0.000 0.263 192 G HA3 -0.384 nan 3.960 nan 0.000 0.263 192 G C -0.037 174.816 174.900 -0.079 0.000 1.310 192 G CA -0.921 44.137 45.100 -0.070 0.000 0.914 192 G HN 0.383 8.649 8.290 -0.040 0.000 0.569 193 G N -2.436 106.295 108.800 -0.115 0.000 2.642 193 G HA2 -0.263 nan 3.960 nan 0.000 0.231 193 G HA3 -0.263 nan 3.960 nan 0.000 0.231 193 G C -1.590 173.203 174.900 -0.179 0.000 1.338 193 G CA -0.219 44.825 45.100 -0.092 0.000 0.883 193 G HN -0.134 8.075 8.290 -0.135 0.000 0.570 194 Y N 0.547 120.831 120.300 -0.026 0.000 2.446 194 Y HA 0.263 nan 4.550 nan 0.000 0.338 194 Y C -0.890 174.985 175.900 -0.042 0.000 1.055 194 Y CA -0.973 57.109 58.100 -0.031 0.000 1.101 194 Y CB 2.788 41.231 38.460 -0.029 0.000 1.221 194 Y HN -0.028 8.364 8.280 0.188 0.000 0.460 195 S N 0.419 116.196 115.700 0.129 0.000 2.713 195 S HA 0.411 nan 4.470 nan 0.000 0.283 195 S C 0.329 174.953 174.600 0.039 0.000 1.161 195 S CA -1.859 56.359 58.200 0.031 0.000 0.999 195 S CB 2.863 66.058 63.200 -0.007 0.000 1.039 195 S HN -0.060 8.575 8.310 0.157 -0.231 0.548 196 A N 1.251 124.059 122.820 -0.020 0.000 1.902 196 A HA -0.262 nan 4.320 nan 0.000 0.217 196 A C 1.907 179.545 177.584 0.090 0.000 1.181 196 A CA 3.291 55.343 52.037 0.024 0.000 0.623 196 A CB -0.508 18.494 19.000 0.005 0.000 0.818 196 A HN 0.988 9.083 8.150 -0.091 0.000 0.443 197 G N -2.989 105.884 108.800 0.121 0.000 2.442 197 G HA2 -0.356 nan 3.960 nan 0.000 0.219 197 G HA3 -0.356 nan 3.960 nan 0.000 0.219 197 G C 1.502 176.428 174.900 0.043 0.000 1.141 197 G CA 1.935 47.122 45.100 0.144 0.000 0.763 197 G HN 0.033 8.355 8.290 0.065 0.007 0.554 198 E N 1.118 121.358 120.200 0.067 0.000 2.158 198 E HA -0.213 nan 4.350 nan 0.000 0.191 198 E C 2.562 179.184 176.600 0.036 0.000 0.982 198 E CA 2.479 58.943 56.400 0.107 0.000 0.823 198 E CB -0.147 29.697 29.700 0.240 0.000 0.766 198 E HN -0.648 7.646 8.360 0.075 0.112 0.468 199 R N -0.231 120.255 120.500 -0.024 0.000 2.075 199 R HA -0.267 nan 4.340 nan 0.000 0.232 199 R C 2.348 178.546 176.300 -0.170 0.000 1.126 199 R CA 3.449 59.460 56.100 -0.148 0.000 0.963 199 R CB -0.000 30.228 30.300 -0.120 0.000 0.858 199 R HN -0.079 8.117 8.270 0.022 0.087 0.435 200 I N -0.438 119.994 120.570 -0.230 0.000 2.179 200 I HA -0.367 nan 4.170 nan 0.000 0.242 200 I C 1.272 177.201 176.117 -0.313 0.000 1.088 200 I CA 3.704 64.729 61.300 -0.458 0.000 1.357 200 I CB 0.311 37.730 38.000 -0.968 0.000 1.051 200 I HN -0.103 7.996 8.210 -0.184 0.000 0.409 201 V N -3.574 116.246 119.914 -0.157 0.000 2.515 201 V HA -0.439 nan 4.120 nan 0.000 0.250 201 V C 1.524 177.603 176.094 -0.025 0.000 1.058 201 V CA 3.400 65.698 62.300 -0.004 0.000 1.064 201 V CB -1.315 30.547 31.823 0.065 0.000 0.675 201 V HN -0.603 7.495 8.190 -0.154 0.000 0.461 202 D N 1.114 121.478 120.400 -0.061 0.000 2.097 202 D HA -0.233 nan 4.640 nan 0.000 0.197 202 D C 1.742 177.995 176.300 -0.079 0.000 0.984 202 D CA 2.739 56.696 54.000 -0.072 0.000 0.826 202 D CB -0.010 40.699 40.800 -0.153 0.000 0.973 202 D HN -0.484 7.745 8.370 -0.080 0.092 0.460 203 I N -0.098 120.410 120.570 -0.103 0.000 2.163 203 I HA -0.554 nan 4.170 nan 0.000 0.243 203 I C 2.311 178.405 176.117 -0.038 0.000 1.085 203 I CA 4.120 65.376 61.300 -0.072 0.000 1.347 203 I CB 0.117 38.086 38.000 -0.052 0.000 1.044 203 I HN 0.020 8.151 8.210 -0.132 0.000 0.408 204 I N -1.608 118.938 120.570 -0.040 0.000 2.315 204 I HA -0.532 nan 4.170 nan 0.000 0.248 204 I C 1.575 177.701 176.117 0.014 0.000 1.117 204 I CA 3.565 64.869 61.300 0.008 0.000 1.404 204 I CB -0.368 37.662 38.000 0.051 0.000 1.071 204 I HN -0.098 8.064 8.210 -0.080 0.000 0.419 205 A N -1.221 121.602 122.820 0.005 0.000 1.877 205 A HA -0.255 nan 4.320 nan 0.000 0.216 205 A C 2.563 180.146 177.584 -0.002 0.000 1.186 205 A CA 3.240 55.280 52.037 0.005 0.000 0.620 205 A CB -0.671 18.333 19.000 0.005 0.000 0.822 205 A HN 0.064 8.103 8.150 -0.004 0.109 0.443 206 T N -4.228 110.319 114.554 -0.012 0.000 2.962 206 T HA -0.268 nan 4.350 nan 0.000 0.270 206 T C 2.279 176.974 174.700 -0.009 0.000 1.088 206 T CA 3.164 65.256 62.100 -0.014 0.000 1.127 206 T CB -0.513 68.340 68.868 -0.026 0.000 0.883 206 T HN 0.190 8.418 8.240 -0.020 0.000 0.493 207 D N 2.011 122.408 120.400 -0.004 0.000 2.347 207 D HA 0.013 nan 4.640 nan 0.000 0.213 207 D C 0.801 177.104 176.300 0.006 0.000 0.985 207 D CA 1.269 55.270 54.000 0.002 0.000 0.879 207 D CB 0.054 40.859 40.800 0.009 0.000 0.919 207 D HN -0.470 7.753 8.370 -0.004 0.144 0.526 208 I N -1.538 119.036 120.570 0.006 0.000 2.928 208 I HA -0.210 nan 4.170 nan 0.000 0.266 208 I C 0.297 176.415 176.117 0.002 0.000 1.234 208 I CA 0.980 62.283 61.300 0.006 0.000 1.483 208 I CB 0.123 38.126 38.000 0.006 0.000 1.097 208 I HN -0.671 7.375 8.210 0.005 0.168 0.455 209 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 209 Q HA 0.000 nan 4.340 nan 0.000 0.214 209 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 209 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 209 Q HN 0.000 8.221 8.270 -0.001 0.049 0.481