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 1bis_1_B DATA FIRST_RESID 56 DATA SEQUENCE CSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTVHT DNGSNFTSTT VKAACEWAGI KQEFGIPYNP QSQGVIESMN 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 0.000 174.954 174.990 -0.060 0.000 1.270 56 C CA 0.000 59.023 59.018 0.007 0.000 1.963 56 C CB 0.000 27.730 27.740 -0.018 0.000 2.134 57 S N 2.010 117.655 115.700 -0.091 0.000 2.549 57 S HA 0.132 nan 4.470 nan 0.000 0.283 57 S C -0.628 173.895 174.600 -0.129 0.000 1.320 57 S CA -1.297 56.839 58.200 -0.107 0.000 1.058 57 S CB 0.803 63.923 63.200 -0.134 0.000 0.882 57 S HN 0.051 8.307 8.310 -0.090 0.000 0.498 58 P HA -0.096 nan 4.420 nan 0.000 0.222 58 P C 0.033 177.437 177.300 0.174 0.000 1.147 58 P CA 1.286 64.430 63.100 0.073 0.000 0.790 58 P CB 0.256 31.991 31.700 0.060 0.000 0.780 59 G N -3.459 105.394 108.800 0.089 0.000 3.284 59 G HA2 0.178 nan 3.960 nan 0.000 0.236 59 G HA3 0.178 nan 3.960 nan 0.000 0.236 59 G C -2.010 173.011 174.900 0.202 0.000 1.158 59 G CA -0.530 44.685 45.100 0.191 0.000 0.774 59 G HN -0.538 7.726 8.290 0.018 0.036 0.545 60 I N 0.796 121.341 120.570 -0.042 0.000 2.336 60 I HA 0.383 nan 4.170 nan 0.000 0.292 60 I C -2.049 173.978 176.117 -0.150 0.000 0.991 60 I CA -0.214 61.023 61.300 -0.106 0.000 1.227 60 I CB 0.746 38.455 38.000 -0.486 0.000 1.366 60 I HN -0.819 7.227 8.210 -0.171 0.061 0.466 61 W N 6.182 127.479 121.300 -0.005 0.000 2.882 61 W HA 0.529 nan 4.660 nan 0.000 0.345 61 W C -1.900 174.665 176.519 0.077 0.000 1.125 61 W CA -1.367 56.007 57.345 0.048 0.000 1.167 61 W CB 3.270 32.788 29.460 0.095 0.000 1.431 61 W HN 0.853 9.259 8.180 0.378 0.000 0.543 62 Q N -0.168 119.806 119.800 0.290 0.000 2.356 62 Q HA 0.884 nan 4.340 nan 0.000 0.270 62 Q C -2.377 173.724 176.000 0.169 0.000 1.058 62 Q CA -1.164 54.748 55.803 0.181 0.000 0.802 62 Q CB 4.468 33.256 28.738 0.083 0.000 1.303 62 Q HN 0.568 9.015 8.270 0.294 0.000 0.444 63 L N 5.618 126.883 121.223 0.069 0.000 2.409 63 L HA 0.760 nan 4.340 nan 0.000 0.272 63 L C -2.880 173.951 176.870 -0.065 0.000 0.980 63 L CA -0.506 54.371 54.840 0.062 0.000 0.826 63 L CB 2.906 45.040 42.059 0.125 0.000 1.268 63 L HN 0.633 8.859 8.230 -0.007 0.000 0.407 64 D N 5.411 125.820 120.400 0.015 0.000 2.531 64 D HA 0.354 nan 4.640 nan 0.000 0.244 64 D C -2.350 174.021 176.300 0.117 0.000 1.090 64 D CA -1.787 52.239 54.000 0.043 0.000 0.989 64 D CB 4.465 45.268 40.800 0.005 0.000 1.433 64 D HN 0.589 8.978 8.370 0.032 0.000 0.492 65 C N 0.695 120.093 119.300 0.162 0.000 2.319 65 C HA 0.798 nan 4.460 nan 0.000 0.323 65 C C -1.047 173.921 174.990 -0.037 0.000 1.277 65 C CA -1.576 57.461 59.018 0.032 0.000 1.517 65 C CB 0.824 28.604 27.740 0.067 0.000 2.206 65 C HN 0.317 8.668 8.230 0.200 0.000 0.486 66 T N 7.679 122.151 114.554 -0.137 0.000 2.916 66 T HA 0.477 nan 4.350 nan 0.000 0.292 66 T C -2.264 172.277 174.700 -0.264 0.000 1.064 66 T CA -1.531 60.517 62.100 -0.087 0.000 1.011 66 T CB 2.816 71.683 68.868 -0.002 0.000 1.152 66 T HN 0.864 9.006 8.240 -0.165 0.000 0.510 67 H N 2.079 121.156 119.070 0.012 0.000 2.524 67 H HA 0.943 nan 4.556 nan 0.000 0.353 67 H C -1.764 173.571 175.328 0.011 0.000 1.136 67 H CA -1.012 55.042 56.048 0.010 0.000 1.193 67 H CB 2.978 32.745 29.762 0.010 0.000 1.558 67 H HN 0.324 8.731 8.280 0.211 0.000 0.515 68 L N 0.845 122.135 121.223 0.111 0.000 2.526 68 L HA 0.155 nan 4.340 nan 0.000 0.263 68 L C -0.739 176.169 176.870 0.063 0.000 0.943 68 L CA -0.311 54.572 54.840 0.072 0.000 0.859 68 L CB 3.078 45.164 42.059 0.045 0.000 1.313 68 L HN 0.440 8.728 8.230 0.098 0.000 0.406 69 E N 2.255 122.487 120.200 0.054 0.000 2.539 69 E HA -0.442 nan 4.350 nan 0.000 0.253 69 E C -0.096 176.534 176.600 0.050 0.000 1.145 69 E CA 0.866 57.293 56.400 0.046 0.000 0.738 69 E CB -1.561 28.164 29.700 0.042 0.000 1.308 69 E HN 1.013 9.404 8.360 0.051 0.000 0.409 70 G N -5.681 103.157 108.800 0.063 0.000 2.184 70 G HA2 -0.334 nan 3.960 nan 0.000 0.264 70 G HA3 -0.334 nan 3.960 nan 0.000 0.264 70 G C -0.267 174.685 174.900 0.086 0.000 0.975 70 G CA 0.279 45.420 45.100 0.068 0.000 0.642 70 G HN 0.069 8.377 8.290 0.071 0.025 0.536 71 K N -0.283 120.163 120.400 0.077 0.000 2.123 71 K HA 0.558 nan 4.320 nan 0.000 0.248 71 K C -1.968 174.646 176.600 0.023 0.000 0.969 71 K CA -1.680 54.636 56.287 0.049 0.000 0.882 71 K CB 2.425 34.942 32.500 0.028 0.000 1.080 71 K HN -0.316 7.776 8.250 0.071 0.201 0.441 72 V N 1.094 120.982 119.914 -0.045 0.000 2.435 72 V HA 0.709 nan 4.120 nan 0.000 0.290 72 V C -1.867 174.133 176.094 -0.156 0.000 1.030 72 V CA -2.137 60.043 62.300 -0.200 0.000 0.881 72 V CB 1.680 33.375 31.823 -0.213 0.000 0.983 72 V HN 0.370 8.546 8.190 -0.024 0.000 0.445 73 I N 8.622 129.077 120.570 -0.191 0.000 2.433 73 I HA 0.636 nan 4.170 nan 0.000 0.292 73 I C -1.985 174.024 176.117 -0.180 0.000 1.001 73 I CA -1.465 59.757 61.300 -0.130 0.000 1.119 73 I CB 3.223 41.178 38.000 -0.075 0.000 1.289 73 I HN 0.913 8.958 8.210 -0.275 0.000 0.438 74 L N 7.805 128.887 121.223 -0.235 0.000 2.295 74 L HA 0.724 nan 4.340 nan 0.000 0.285 74 L C -2.131 174.521 176.870 -0.363 0.000 1.035 74 L CA -1.138 53.466 54.840 -0.393 0.000 0.806 74 L CB 1.849 43.459 42.059 -0.747 0.000 1.214 74 L HN 0.595 8.705 8.230 -0.200 0.000 0.426 75 V N 5.885 125.674 119.914 -0.208 0.000 2.588 75 V HA 0.675 nan 4.120 nan 0.000 0.304 75 V C -2.242 173.894 176.094 0.070 0.000 1.042 75 V CA -1.599 60.676 62.300 -0.042 0.000 0.877 75 V CB 3.167 34.977 31.823 -0.022 0.000 0.996 75 V HN 0.989 9.083 8.190 -0.159 0.000 0.425 76 A N 6.761 129.732 122.820 0.253 0.000 2.331 76 A HA 0.957 nan 4.320 nan 0.000 0.320 76 A C -2.278 175.531 177.584 0.374 0.000 1.138 76 A CA -1.961 50.315 52.037 0.398 0.000 0.790 76 A CB 2.699 22.061 19.000 0.603 0.000 1.206 76 A HN 0.969 9.296 8.150 0.294 0.000 0.470 77 V N 2.704 122.811 119.914 0.321 0.000 2.540 77 V HA 0.531 nan 4.120 nan 0.000 0.302 77 V C -1.451 174.623 176.094 -0.032 0.000 1.035 77 V CA -1.536 60.839 62.300 0.125 0.000 0.873 77 V CB 2.386 34.216 31.823 0.011 0.000 0.992 77 V HN 0.822 9.209 8.190 0.328 0.000 0.428 78 H N 7.799 126.559 119.070 -0.516 0.000 2.911 78 H HA 0.259 nan 4.556 nan 0.000 0.273 78 H C 0.627 175.630 175.328 -0.541 0.000 1.157 78 H CA -0.075 55.268 56.048 -1.175 0.000 1.402 78 H CB 0.986 29.855 29.762 -1.490 0.000 1.463 78 H HN 0.544 8.745 8.280 -0.132 0.000 0.475 79 V N 7.348 126.878 119.914 -0.640 0.000 2.317 79 V HA -0.507 nan 4.120 nan 0.000 0.251 79 V C 1.033 176.892 176.094 -0.392 0.000 1.065 79 V CA 3.159 65.229 62.300 -0.383 0.000 1.049 79 V CB -0.957 30.753 31.823 -0.189 0.000 0.651 79 V HN 0.441 8.256 8.190 -0.624 0.000 0.450 80 A N -1.359 121.071 122.820 -0.650 0.000 1.972 80 A HA -0.245 nan 4.320 nan 0.000 0.219 80 A C 1.015 178.470 177.584 -0.216 0.000 1.169 80 A CA 2.575 54.379 52.037 -0.389 0.000 0.635 80 A CB 0.052 18.818 19.000 -0.390 0.000 0.810 80 A HN 0.286 7.786 8.150 -1.083 0.000 0.446 81 S N -4.098 111.504 115.700 -0.162 0.000 2.506 81 S HA 0.104 nan 4.470 nan 0.000 0.219 81 S C 1.146 175.759 174.600 0.021 0.000 1.031 81 S CA 0.290 58.483 58.200 -0.012 0.000 0.911 81 S CB 1.838 65.086 63.200 0.081 0.000 0.812 81 S HN -0.604 7.494 8.310 -0.306 0.028 0.497 82 G N 0.559 109.365 108.800 0.009 0.000 2.195 82 G HA2 -0.431 nan 3.960 nan 0.000 0.246 82 G HA3 -0.431 nan 3.960 nan 0.000 0.246 82 G C -0.872 174.146 174.900 0.198 0.000 0.984 82 G CA 0.003 45.153 45.100 0.083 0.000 0.633 82 G HN -0.272 7.973 8.290 -0.076 0.000 0.525 83 Y N 3.039 123.353 120.300 0.023 0.000 2.597 83 Y HA -0.119 nan 4.550 nan 0.000 0.336 83 Y C -1.749 174.169 175.900 0.029 0.000 1.216 83 Y CA 0.655 58.778 58.100 0.039 0.000 1.463 83 Y CB 0.598 38.985 38.460 -0.121 0.000 1.303 83 Y HN -0.695 7.620 8.280 0.205 0.088 0.576 84 I N 0.958 121.140 120.570 -0.647 0.000 3.074 84 I HA 0.849 nan 4.170 nan 0.000 0.310 84 I C -1.869 173.969 176.117 -0.464 0.000 1.153 84 I CA -1.933 59.131 61.300 -0.394 0.000 0.993 84 I CB 4.527 42.347 38.000 -0.299 0.000 1.237 84 I HN -0.237 7.773 8.210 -0.794 -0.276 0.443 85 E N 0.648 120.838 120.200 -0.017 0.000 2.290 85 E HA 0.388 nan 4.350 nan 0.000 0.274 85 E C -2.374 174.401 176.600 0.292 0.000 0.889 85 E CA -0.941 55.542 56.400 0.139 0.000 0.760 85 E CB 4.554 34.405 29.700 0.252 0.000 1.206 85 E HN 0.144 8.581 8.360 0.127 0.000 0.419 86 A N 2.965 125.935 122.820 0.249 0.000 2.556 86 A HA 0.812 nan 4.320 nan 0.000 0.294 86 A C -2.076 175.655 177.584 0.245 0.000 1.091 86 A CA -1.150 51.019 52.037 0.220 0.000 0.704 86 A CB 3.388 22.434 19.000 0.076 0.000 1.300 86 A HN 0.199 8.465 8.150 0.192 0.000 0.406 87 E N 1.258 121.562 120.200 0.173 0.000 2.422 87 E HA 0.137 nan 4.350 nan 0.000 0.289 87 E C -1.906 174.730 176.600 0.059 0.000 0.985 87 E CA -0.193 56.305 56.400 0.163 0.000 0.812 87 E CB 3.517 33.405 29.700 0.313 0.000 1.226 87 E HN 0.220 8.612 8.360 0.054 0.000 0.419 88 V N 5.562 125.506 119.914 0.050 0.000 2.470 88 V HA 0.272 nan 4.120 nan 0.000 0.276 88 V C -0.195 175.913 176.094 0.022 0.000 1.040 88 V CA 0.533 62.840 62.300 0.013 0.000 1.008 88 V CB -0.961 30.872 31.823 0.018 0.000 0.990 88 V HN 0.607 8.837 8.190 0.067 0.000 0.477 89 I N 2.217 122.781 120.570 -0.009 0.000 2.525 89 I HA 0.714 nan 4.170 nan 0.000 0.301 89 I C -1.072 175.036 176.117 -0.016 0.000 0.992 89 I CA -3.911 57.392 61.300 0.004 0.000 1.162 89 I CB 1.528 39.520 38.000 -0.013 0.000 1.332 89 I HN 0.226 8.410 8.210 -0.043 0.000 0.458 90 P HA -0.194 nan 4.420 nan 0.000 0.218 90 P C -1.265 176.022 177.300 -0.022 0.000 1.148 90 P CA 1.917 65.005 63.100 -0.020 0.000 0.822 90 P CB 0.091 31.774 31.700 -0.028 0.000 0.784 91 A N -3.172 119.631 122.820 -0.030 0.000 2.574 91 A HA 0.158 nan 4.320 nan 0.000 0.297 91 A C -2.182 175.374 177.584 -0.048 0.000 1.062 91 A CA -1.166 50.855 52.037 -0.028 0.000 0.686 91 A CB 2.081 21.066 19.000 -0.027 0.000 1.285 91 A HN -0.839 7.291 8.150 -0.033 0.000 0.403 92 E N 1.547 121.722 120.200 -0.043 0.000 2.222 92 E HA -0.042 nan 4.350 nan 0.000 0.312 92 E C -1.098 175.446 176.600 -0.092 0.000 1.263 92 E CA -0.119 56.234 56.400 -0.079 0.000 1.356 92 E CB -1.434 28.248 29.700 -0.029 0.000 1.180 92 E HN 0.274 8.626 8.360 -0.014 0.000 0.494 93 T N -0.764 113.731 114.554 -0.097 0.000 2.940 93 T HA 0.353 nan 4.350 nan 0.000 0.288 93 T C 1.167 175.802 174.700 -0.108 0.000 1.045 93 T CA -2.610 59.439 62.100 -0.085 0.000 1.018 93 T CB 2.817 71.653 68.868 -0.053 0.000 1.151 93 T HN -0.239 7.897 8.240 -0.093 0.048 0.529 94 G N -1.092 107.661 108.800 -0.079 0.000 2.422 94 G HA2 -0.210 nan 3.960 nan 0.000 0.218 94 G HA3 -0.210 nan 3.960 nan 0.000 0.218 94 G C 1.263 176.149 174.900 -0.024 0.000 1.140 94 G CA 1.996 47.059 45.100 -0.060 0.000 0.775 94 G HN 0.412 8.667 8.290 -0.058 0.000 0.545 95 Q N 1.044 120.831 119.800 -0.021 0.000 2.050 95 Q HA -0.223 nan 4.340 nan 0.000 0.202 95 Q C 2.518 178.533 176.000 0.025 0.000 0.980 95 Q CA 3.717 59.517 55.803 -0.006 0.000 0.840 95 Q CB -0.218 28.501 28.738 -0.031 0.000 0.898 95 Q HN 0.268 8.507 8.270 -0.031 0.012 0.424 96 E N -1.253 118.950 120.200 0.005 0.000 2.106 96 E HA -0.224 nan 4.350 nan 0.000 0.192 96 E C 2.581 179.248 176.600 0.111 0.000 0.984 96 E CA 2.475 58.908 56.400 0.055 0.000 0.806 96 E CB -0.322 29.379 29.700 0.002 0.000 0.750 96 E HN -0.569 7.774 8.360 -0.027 0.000 0.458 97 T N 2.175 116.737 114.554 0.013 0.000 2.777 97 T HA -0.193 nan 4.350 nan 0.000 0.266 97 T C 1.813 176.595 174.700 0.137 0.000 1.040 97 T CA 4.584 66.688 62.100 0.007 0.000 1.141 97 T CB -0.486 68.274 68.868 -0.181 0.000 0.868 97 T HN -0.227 7.985 8.240 -0.047 0.000 0.444 98 A N 1.695 124.581 122.820 0.111 0.000 1.902 98 A HA -0.219 nan 4.320 nan 0.000 0.217 98 A C 1.151 178.826 177.584 0.151 0.000 1.181 98 A CA 3.096 55.204 52.037 0.119 0.000 0.623 98 A CB -0.928 18.121 19.000 0.081 0.000 0.818 98 A HN 0.122 8.312 8.150 0.067 0.000 0.443 99 Y N -0.157 120.167 120.300 0.040 0.000 2.181 99 Y HA -0.429 nan 4.550 nan 0.000 0.288 99 Y C 1.499 177.436 175.900 0.062 0.000 1.146 99 Y CA 3.248 61.362 58.100 0.023 0.000 1.164 99 Y CB 0.010 38.480 38.460 0.016 0.000 0.982 99 Y HN -0.470 7.971 8.280 0.269 0.000 0.515 100 F N -0.197 119.750 119.950 -0.005 0.000 2.134 100 F HA -0.416 nan 4.527 nan 0.000 0.299 100 F C 1.270 177.013 175.800 -0.095 0.000 1.097 100 F CA 4.084 62.041 58.000 -0.072 0.000 1.264 100 F CB 0.275 39.285 39.000 0.017 0.000 1.001 100 F HN -0.396 8.138 8.300 0.390 0.000 0.479 101 L N -0.997 120.331 121.223 0.175 0.000 2.056 101 L HA -0.459 nan 4.340 nan 0.000 0.207 101 L C 1.906 178.731 176.870 -0.076 0.000 1.078 101 L CA 3.474 58.353 54.840 0.065 0.000 0.749 101 L CB -0.116 42.019 42.059 0.127 0.000 0.901 101 L HN -0.071 8.240 8.230 0.262 0.076 0.433 102 L N -1.999 119.174 121.223 -0.084 0.000 2.083 102 L HA -0.499 nan 4.340 nan 0.000 0.209 102 L C 2.201 178.955 176.870 -0.193 0.000 1.083 102 L CA 3.195 57.974 54.840 -0.102 0.000 0.752 102 L CB -0.629 41.354 42.059 -0.127 0.000 0.899 102 L HN 0.188 8.387 8.230 -0.051 0.000 0.433 103 K N -0.550 119.649 120.400 -0.334 0.000 2.002 103 K HA -0.351 nan 4.320 nan 0.000 0.209 103 K C 2.529 178.929 176.600 -0.334 0.000 1.048 103 K CA 3.329 59.384 56.287 -0.386 0.000 0.930 103 K CB -0.134 32.045 32.500 -0.534 0.000 0.714 103 K HN -0.751 7.264 8.250 -0.378 0.009 0.438 104 L N -1.571 119.418 121.223 -0.390 0.000 2.042 104 L HA -0.363 nan 4.340 nan 0.000 0.210 104 L C 1.434 178.162 176.870 -0.236 0.000 1.076 104 L CA 3.017 57.658 54.840 -0.333 0.000 0.749 104 L CB -0.190 41.614 42.059 -0.424 0.000 0.893 104 L HN -0.334 7.613 8.230 -0.473 0.000 0.432 105 A N -3.167 119.537 122.820 -0.193 0.000 2.015 105 A HA -0.179 nan 4.320 nan 0.000 0.219 105 A C 2.278 179.814 177.584 -0.080 0.000 1.163 105 A CA 2.742 54.712 52.037 -0.111 0.000 0.646 105 A CB -0.779 18.198 19.000 -0.037 0.000 0.806 105 A HN 0.262 8.298 8.150 -0.191 0.000 0.448 106 G N -3.305 105.430 108.800 -0.109 0.000 2.572 106 G HA2 -0.156 nan 3.960 nan 0.000 0.216 106 G HA3 -0.156 nan 3.960 nan 0.000 0.216 106 G C 0.285 175.073 174.900 -0.187 0.000 1.133 106 G CA 0.881 45.918 45.100 -0.104 0.000 0.791 106 G HN -0.288 7.801 8.290 -0.139 0.118 0.538 107 R N -1.915 118.407 120.500 -0.296 0.000 2.225 107 R HA 0.118 nan 4.340 nan 0.000 0.194 107 R C 0.060 175.946 176.300 -0.689 0.000 0.957 107 R CA 0.440 56.214 56.100 -0.544 0.000 1.042 107 R CB 0.828 30.699 30.300 -0.715 0.000 1.004 107 R HN -0.576 7.391 8.270 -0.270 0.142 0.509 108 W N 0.201 121.440 121.300 -0.101 0.000 2.799 108 W HA 0.427 nan 4.660 nan 0.000 0.349 108 W C -1.932 174.569 176.519 -0.030 0.000 1.100 108 W CA -3.502 53.819 57.345 -0.041 0.000 1.174 108 W CB 0.829 30.315 29.460 0.043 0.000 1.427 108 W HN -0.502 7.596 8.180 -0.137 0.000 0.547 109 P HA 0.075 nan 4.420 nan 0.000 0.232 109 P C -1.802 175.631 177.300 0.222 0.000 1.814 109 P CA -0.473 62.735 63.100 0.181 0.000 1.085 109 P CB -1.194 30.596 31.700 0.150 0.000 1.901 110 V N 3.047 123.048 119.914 0.145 0.000 2.427 110 V HA -0.121 nan 4.120 nan 0.000 0.268 110 V C -0.025 176.123 176.094 0.090 0.000 1.046 110 V CA 0.344 62.708 62.300 0.105 0.000 0.970 110 V CB -0.693 31.025 31.823 -0.174 0.000 1.001 110 V HN -0.361 7.848 8.190 0.080 0.029 0.476 111 K N 7.708 128.192 120.400 0.139 0.000 2.313 111 K HA 0.286 nan 4.320 nan 0.000 0.197 111 K C -0.689 175.935 176.600 0.039 0.000 1.061 111 K CA -0.013 56.315 56.287 0.068 0.000 0.980 111 K CB 2.496 35.030 32.500 0.057 0.000 0.888 111 K HN 0.497 8.783 8.250 0.239 0.107 0.502 112 T N 0.682 115.278 114.554 0.069 0.000 2.971 112 T HA 0.559 nan 4.350 nan 0.000 0.304 112 T C -2.445 172.287 174.700 0.054 0.000 1.038 112 T CA 0.144 62.242 62.100 -0.002 0.000 1.007 112 T CB 3.333 72.162 68.868 -0.066 0.000 1.055 112 T HN -0.327 8.008 8.240 0.158 0.000 0.451 113 V N 1.164 121.053 119.914 -0.041 0.000 2.483 113 V HA 0.873 nan 4.120 nan 0.000 0.297 113 V C -1.628 174.374 176.094 -0.154 0.000 1.027 113 V CA -2.767 59.542 62.300 0.015 0.000 0.855 113 V CB 2.044 33.885 31.823 0.030 0.000 0.995 113 V HN 0.694 8.813 8.190 -0.118 0.000 0.424 114 H N 8.377 127.419 119.070 -0.046 0.000 2.527 114 H HA 0.745 nan 4.556 nan 0.000 0.321 114 H C -1.040 174.149 175.328 -0.231 0.000 1.087 114 H CA 0.192 56.169 56.048 -0.119 0.000 1.337 114 H CB 1.950 31.695 29.762 -0.028 0.000 1.440 114 H HN 0.698 8.996 8.280 0.208 0.107 0.490 115 T N 0.659 115.042 114.554 -0.285 0.000 2.816 115 T HA 0.338 nan 4.350 nan 0.000 0.299 115 T C -1.975 172.512 174.700 -0.355 0.000 1.230 115 T CA -2.371 59.390 62.100 -0.566 0.000 1.007 115 T CB 2.783 71.113 68.868 -0.896 0.000 1.289 115 T HN 0.215 8.271 8.240 -0.307 0.000 0.508 116 D N -0.312 119.856 120.400 -0.388 0.000 2.511 116 D HA 0.018 nan 4.640 nan 0.000 0.276 116 D C -0.808 175.635 176.300 0.238 0.000 1.220 116 D CA -1.893 52.100 54.000 -0.012 0.000 1.077 116 D CB 1.116 41.928 40.800 0.020 0.000 1.126 116 D HN 0.224 8.123 8.370 -0.786 0.000 0.583 117 N N -2.138 116.735 118.700 0.289 0.000 2.378 117 N HA 0.001 nan 4.740 nan 0.000 0.243 117 N C 0.556 176.227 175.510 0.268 0.000 1.137 117 N CA -1.115 52.123 53.050 0.314 0.000 0.862 117 N CB -1.403 37.161 38.487 0.129 0.000 1.116 117 N HN 0.073 8.573 8.380 0.200 0.000 0.499 118 G N 0.126 109.144 108.800 0.363 0.000 2.554 118 G HA2 -0.069 nan 3.960 nan 0.000 0.238 118 G HA3 -0.069 nan 3.960 nan 0.000 0.238 118 G C 0.333 175.365 174.900 0.221 0.000 1.259 118 G CA -0.797 44.473 45.100 0.282 0.000 0.843 118 G HN -0.329 8.436 8.290 0.456 -0.202 0.582 119 S N 2.219 117.986 115.700 0.113 0.000 2.420 119 S HA -0.279 nan 4.470 nan 0.000 0.237 119 S C 0.594 175.212 174.600 0.031 0.000 1.023 119 S CA 3.267 61.508 58.200 0.068 0.000 0.991 119 S CB -0.276 62.945 63.200 0.035 0.000 0.792 119 S HN 0.356 8.724 8.310 0.096 0.000 0.488 120 N N -0.376 118.289 118.700 -0.057 0.000 2.270 120 N HA -0.155 nan 4.740 nan 0.000 0.181 120 N C 1.455 176.845 175.510 -0.200 0.000 1.016 120 N CA 1.750 54.681 53.050 -0.198 0.000 0.870 120 N CB -0.605 37.655 38.487 -0.378 0.000 0.979 120 N HN -0.150 8.171 8.380 -0.053 0.027 0.431 121 F N 0.642 120.658 119.950 0.111 0.000 2.416 121 F HA 0.032 nan 4.527 nan 0.000 0.296 121 F C 1.730 177.688 175.800 0.263 0.000 1.099 121 F CA 2.664 60.755 58.000 0.153 0.000 1.427 121 F CB 0.118 39.211 39.000 0.155 0.000 1.079 121 F HN -0.181 8.050 8.300 0.087 0.121 0.536 122 T N -6.222 108.567 114.554 0.391 0.000 3.144 122 T HA 0.188 nan 4.350 nan 0.000 0.249 122 T C 0.511 175.309 174.700 0.165 0.000 1.089 122 T CA -1.019 61.258 62.100 0.294 0.000 0.989 122 T CB -0.395 68.547 68.868 0.124 0.000 0.992 122 T HN -0.243 8.186 8.240 0.316 0.000 0.540 123 S N 1.628 117.406 115.700 0.131 0.000 2.584 123 S HA -0.054 nan 4.470 nan 0.000 0.270 123 S C 1.005 175.657 174.600 0.087 0.000 1.346 123 S CA 0.597 58.843 58.200 0.076 0.000 1.018 123 S CB 1.466 64.689 63.200 0.038 0.000 0.899 123 S HN -0.788 7.533 8.310 0.138 0.072 0.542 124 T N 3.638 118.228 114.554 0.061 0.000 2.746 124 T HA -0.187 nan 4.350 nan 0.000 0.267 124 T C 2.195 176.933 174.700 0.063 0.000 1.039 124 T CA 4.229 66.365 62.100 0.060 0.000 1.142 124 T CB -0.471 68.422 68.868 0.041 0.000 0.866 124 T HN 0.467 8.734 8.240 0.045 0.000 0.444 125 T N 3.495 118.078 114.554 0.049 0.000 2.788 125 T HA -0.123 nan 4.350 nan 0.000 0.268 125 T C 1.795 176.533 174.700 0.065 0.000 1.044 125 T CA 3.511 65.637 62.100 0.044 0.000 1.139 125 T CB -0.554 68.328 68.868 0.023 0.000 0.867 125 T HN -0.022 8.242 8.240 0.039 0.000 0.454 126 V N 2.410 122.373 119.914 0.081 0.000 2.379 126 V HA -0.395 nan 4.120 nan 0.000 0.245 126 V C 1.595 177.764 176.094 0.126 0.000 1.044 126 V CA 4.238 66.603 62.300 0.109 0.000 1.036 126 V CB -0.768 31.136 31.823 0.136 0.000 0.664 126 V HN -0.479 7.756 8.190 0.075 0.000 0.453 127 K N -0.798 119.684 120.400 0.137 0.000 2.097 127 K HA -0.362 nan 4.320 nan 0.000 0.206 127 K C 2.166 178.838 176.600 0.119 0.000 1.049 127 K CA 3.709 60.080 56.287 0.141 0.000 0.933 127 K CB -0.341 32.246 32.500 0.145 0.000 0.717 127 K HN -0.175 8.156 8.250 0.134 0.000 0.442 128 A N -1.611 121.273 122.820 0.107 0.000 1.968 128 A HA -0.105 nan 4.320 nan 0.000 0.217 128 A C 1.883 179.557 177.584 0.149 0.000 1.169 128 A CA 2.669 54.775 52.037 0.115 0.000 0.638 128 A CB -0.965 18.087 19.000 0.086 0.000 0.812 128 A HN 0.047 8.246 8.150 0.097 0.008 0.446 129 A N -1.031 121.863 122.820 0.123 0.000 1.873 129 A HA -0.317 nan 4.320 nan 0.000 0.215 129 A C 1.707 179.402 177.584 0.184 0.000 1.186 129 A CA 3.236 55.355 52.037 0.138 0.000 0.616 129 A CB -0.718 18.337 19.000 0.092 0.000 0.823 129 A HN -0.158 7.967 8.150 0.103 0.087 0.442 130 C N -1.387 117.994 119.300 0.135 0.000 2.432 130 C HA -0.366 nan 4.460 nan 0.000 0.277 130 C C 2.207 177.262 174.990 0.108 0.000 1.249 130 C CA 4.416 63.497 59.018 0.105 0.000 1.725 130 C CB -2.196 25.587 27.740 0.071 0.000 2.028 130 C HN 0.040 8.343 8.230 0.121 0.000 0.477 131 E N -0.200 120.073 120.200 0.121 0.000 2.038 131 E HA -0.334 nan 4.350 nan 0.000 0.195 131 E C 2.667 179.335 176.600 0.113 0.000 1.000 131 E CA 3.593 60.054 56.400 0.101 0.000 0.803 131 E CB -0.276 29.489 29.700 0.109 0.000 0.750 131 E HN -0.386 8.050 8.360 0.127 0.000 0.448 132 W N 1.190 122.496 121.300 0.011 0.000 2.338 132 W HA -0.301 nan 4.660 nan 0.000 0.304 132 W C 1.373 177.890 176.519 -0.004 0.000 1.212 132 W CA 2.994 60.342 57.345 0.005 0.000 1.264 132 W CB 0.295 29.759 29.460 0.006 0.000 1.142 132 W HN 0.062 8.333 8.180 0.330 0.107 0.512 133 A N -5.284 117.676 122.820 0.233 0.000 2.208 133 A HA 0.068 nan 4.320 nan 0.000 0.209 133 A C 0.180 177.733 177.584 -0.052 0.000 1.161 133 A CA 0.258 52.344 52.037 0.081 0.000 0.782 133 A CB 0.223 19.345 19.000 0.203 0.000 0.816 133 A HN -0.323 8.028 8.150 0.334 0.000 0.477 134 G N -2.009 106.764 108.800 -0.045 0.000 2.212 134 G HA2 -0.310 nan 3.960 nan 0.000 0.255 134 G HA3 -0.310 nan 3.960 nan 0.000 0.255 134 G C -0.646 174.244 174.900 -0.017 0.000 1.062 134 G CA -0.038 45.032 45.100 -0.050 0.000 0.815 134 G HN -0.454 7.659 8.290 -0.010 0.171 0.497 135 I N -0.424 120.150 120.570 0.005 0.000 2.377 135 I HA 0.023 nan 4.170 nan 0.000 0.293 135 I C -0.972 175.142 176.117 -0.005 0.000 0.987 135 I CA -1.004 60.298 61.300 0.003 0.000 1.185 135 I CB 1.447 39.452 38.000 0.008 0.000 1.341 135 I HN 0.059 8.171 8.210 0.021 0.112 0.455 136 K N 7.425 127.812 120.400 -0.022 0.000 2.284 136 K HA 0.064 nan 4.320 nan 0.000 0.287 136 K C -1.414 175.129 176.600 -0.095 0.000 1.081 136 K CA -0.834 55.429 56.287 -0.039 0.000 0.910 136 K CB 0.262 32.739 32.500 -0.040 0.000 1.088 136 K HN 0.410 8.545 8.250 -0.018 0.104 0.478 137 Q N 5.755 125.494 119.800 -0.102 0.000 2.322 137 Q HA 0.095 nan 4.340 nan 0.000 0.256 137 Q C -0.675 175.130 176.000 -0.325 0.000 0.960 137 Q CA -0.468 55.192 55.803 -0.237 0.000 0.934 137 Q CB 0.732 29.332 28.738 -0.230 0.000 1.200 137 Q HN 0.497 8.742 8.270 -0.042 0.000 0.435 138 E N 7.100 127.021 120.200 -0.464 0.000 2.133 138 E HA 0.290 nan 4.350 nan 0.000 0.274 138 E C -0.835 175.548 176.600 -0.362 0.000 0.930 138 E CA -1.408 54.761 56.400 -0.386 0.000 0.770 138 E CB 1.303 30.623 29.700 -0.634 0.000 1.104 138 E HN 0.510 8.567 8.360 -0.505 0.000 0.403 139 F N 3.141 123.083 119.950 -0.014 0.000 2.698 139 F HA 0.057 nan 4.527 nan 0.000 0.295 139 F C 0.564 176.404 175.800 0.067 0.000 1.124 139 F CA 0.877 58.891 58.000 0.023 0.000 1.426 139 F CB 0.389 39.404 39.000 0.025 0.000 1.120 139 F HN 0.451 8.932 8.300 0.302 0.000 0.583 140 G N -0.915 108.037 108.800 0.253 0.000 2.599 140 G HA2 -0.095 nan 3.960 nan 0.000 0.264 140 G HA3 -0.095 nan 3.960 nan 0.000 0.264 140 G C -0.440 174.589 174.900 0.216 0.000 1.200 140 G CA -1.042 44.179 45.100 0.201 0.000 0.896 140 G HN -0.496 7.892 8.290 0.226 0.038 0.536 141 I N -2.579 118.061 120.570 0.117 0.000 2.775 141 I HA 0.012 nan 4.170 nan 0.000 0.290 141 I C -1.295 174.819 176.117 -0.005 0.000 1.203 141 I CA -1.517 59.804 61.300 0.035 0.000 1.433 141 I CB -0.139 37.857 38.000 -0.006 0.000 1.354 141 I HN -0.134 8.133 8.210 0.095 0.000 0.579 142 P HA -0.173 nan 4.420 nan 0.000 0.266 142 P C -0.763 176.406 177.300 -0.219 0.000 1.162 142 P CA 0.641 63.457 63.100 -0.473 0.000 0.758 142 P CB 0.187 31.586 31.700 -0.503 0.000 0.774 143 Y N -0.623 119.639 120.300 -0.064 0.000 3.404 143 Y HA -0.407 nan 4.550 nan 0.000 0.343 143 Y C -0.302 175.592 175.900 -0.010 0.000 0.916 143 Y CA -1.856 56.266 58.100 0.036 0.000 2.049 143 Y CB -2.615 35.892 38.460 0.080 0.000 2.339 143 Y HN 0.086 8.728 8.280 0.604 0.000 0.384 144 N N -0.599 117.995 118.700 -0.177 0.000 2.696 144 N HA -0.284 nan 4.740 nan 0.000 0.256 144 N C -2.534 172.815 175.510 -0.268 0.000 1.031 144 N CA 0.451 53.401 53.050 -0.166 0.000 0.730 144 N CB -0.348 38.105 38.487 -0.056 0.000 0.894 144 N HN 0.009 8.256 8.380 -0.131 0.054 0.544 145 P HA 0.233 nan 4.420 nan 0.000 0.282 145 P C -1.675 175.476 177.300 -0.248 0.000 1.124 145 P CA 0.410 63.296 63.100 -0.357 0.000 0.681 145 P CB 1.309 32.616 31.700 -0.654 0.000 1.773 146 Q N -2.662 116.991 119.800 -0.244 0.000 2.171 146 Q HA 0.100 nan 4.340 nan 0.000 0.230 146 Q C -0.109 175.797 176.000 -0.156 0.000 0.748 146 Q CA 0.519 56.223 55.803 -0.165 0.000 1.003 146 Q CB 0.192 28.861 28.738 -0.114 0.000 1.351 146 Q HN 0.043 8.141 8.270 -0.285 0.000 0.368 147 S N 0.315 115.886 115.700 -0.214 0.000 2.650 147 S HA -0.005 nan 4.470 nan 0.000 0.219 147 S C 0.903 175.427 174.600 -0.127 0.000 0.960 147 S CA 0.770 58.876 58.200 -0.157 0.000 0.925 147 S CB -0.074 63.031 63.200 -0.159 0.000 0.775 147 S HN 0.196 8.320 8.310 -0.311 0.000 0.525 148 Q N 1.647 121.368 119.800 -0.133 0.000 2.311 148 Q HA -0.113 nan 4.340 nan 0.000 0.203 148 Q C 1.787 177.746 176.000 -0.068 0.000 0.954 148 Q CA 2.628 58.370 55.803 -0.101 0.000 0.885 148 Q CB -0.287 28.390 28.738 -0.102 0.000 0.963 148 Q HN 0.181 8.268 8.270 -0.149 0.094 0.471 149 G N -1.138 107.622 108.800 -0.066 0.000 2.396 149 G HA2 -0.161 nan 3.960 nan 0.000 0.214 149 G HA3 -0.161 nan 3.960 nan 0.000 0.214 149 G C 0.536 175.414 174.900 -0.037 0.000 1.166 149 G CA 1.449 46.521 45.100 -0.046 0.000 0.793 149 G HN -0.547 7.804 8.290 -0.078 -0.108 0.533 150 V N 3.089 122.976 119.914 -0.044 0.000 2.343 150 V HA -0.362 nan 4.120 nan 0.000 0.247 150 V C 1.732 177.808 176.094 -0.031 0.000 1.051 150 V CA 3.428 65.708 62.300 -0.034 0.000 1.036 150 V CB -0.365 31.430 31.823 -0.046 0.000 0.654 150 V HN -0.408 7.748 8.190 -0.057 0.000 0.451 151 I N -2.819 117.726 120.570 -0.042 0.000 2.567 151 I HA -0.387 nan 4.170 nan 0.000 0.257 151 I C 1.199 177.300 176.117 -0.027 0.000 1.184 151 I CA 2.180 63.459 61.300 -0.036 0.000 1.451 151 I CB -0.136 37.837 38.000 -0.044 0.000 1.089 151 I HN -0.442 7.736 8.210 -0.053 0.000 0.441 152 E N -1.977 118.209 120.200 -0.024 0.000 2.307 152 E HA -0.085 nan 4.350 nan 0.000 0.195 152 E C 1.976 178.571 176.600 -0.008 0.000 0.975 152 E CA 2.064 58.455 56.400 -0.015 0.000 0.878 152 E CB 0.047 29.738 29.700 -0.015 0.000 0.845 152 E HN -0.802 7.384 8.360 -0.029 0.157 0.488 153 S N 1.330 117.027 115.700 -0.005 0.000 2.383 153 S HA -0.209 nan 4.470 nan 0.000 0.227 153 S C 1.970 176.580 174.600 0.016 0.000 1.026 153 S CA 3.288 61.493 58.200 0.009 0.000 0.981 153 S CB -0.116 63.092 63.200 0.013 0.000 0.818 153 S HN -0.457 7.752 8.310 -0.011 0.095 0.472 154 M N -0.263 119.338 119.600 0.000 0.000 2.159 154 M HA -0.234 nan 4.480 nan 0.000 0.263 154 M C 2.344 178.610 176.300 -0.057 0.000 1.063 154 M CA 1.819 57.096 55.300 -0.038 0.000 1.110 154 M CB -1.603 30.935 32.600 -0.104 0.000 1.374 154 M HN -0.435 7.851 8.290 -0.006 0.000 0.411 155 N N -0.815 117.865 118.700 -0.034 0.000 2.331 155 N HA -0.237 nan 4.740 nan 0.000 0.180 155 N C 2.119 177.627 175.510 -0.003 0.000 1.019 155 N CA 3.559 56.595 53.050 -0.023 0.000 0.881 155 N CB -0.104 38.377 38.487 -0.011 0.000 0.972 155 N HN -0.114 8.250 8.380 -0.027 0.000 0.435 156 K N 0.923 121.326 120.400 0.006 0.000 2.021 156 K HA -0.237 nan 4.320 nan 0.000 0.205 156 K C 1.827 178.442 176.600 0.025 0.000 1.047 156 K CA 3.261 59.557 56.287 0.016 0.000 0.943 156 K CB 0.142 32.652 32.500 0.016 0.000 0.725 156 K HN -0.611 7.535 8.250 0.003 0.106 0.439 157 E N -0.070 120.151 120.200 0.035 0.000 2.118 157 E HA -0.301 nan 4.350 nan 0.000 0.195 157 E C 2.383 179.026 176.600 0.072 0.000 0.992 157 E CA 2.654 59.094 56.400 0.067 0.000 0.804 157 E CB -0.401 29.366 29.700 0.111 0.000 0.741 157 E HN -0.014 8.255 8.360 0.030 0.109 0.458 158 L N -1.314 119.927 121.223 0.029 0.000 2.072 158 L HA -0.214 nan 4.340 nan 0.000 0.205 158 L C 1.554 178.443 176.870 0.030 0.000 1.079 158 L CA 3.692 58.542 54.840 0.017 0.000 0.752 158 L CB -0.122 41.908 42.059 -0.049 0.000 0.906 158 L HN 0.262 8.371 8.230 0.002 0.123 0.436 159 K N -1.930 118.485 120.400 0.024 0.000 2.148 159 K HA -0.397 nan 4.320 nan 0.000 0.204 159 K C 2.324 178.944 176.600 0.034 0.000 1.050 159 K CA 3.574 59.877 56.287 0.028 0.000 0.942 159 K CB -0.573 31.941 32.500 0.025 0.000 0.724 159 K HN -0.598 7.662 8.250 0.017 0.000 0.446 160 K N 0.130 120.552 120.400 0.038 0.000 2.025 160 K HA -0.249 nan 4.320 nan 0.000 0.207 160 K C 2.365 178.992 176.600 0.045 0.000 1.049 160 K CA 3.233 59.544 56.287 0.039 0.000 0.933 160 K CB -0.029 32.495 32.500 0.041 0.000 0.714 160 K HN -0.367 7.804 8.250 0.039 0.102 0.438 161 I N -0.820 119.785 120.570 0.058 0.000 2.361 161 I HA -0.463 nan 4.170 nan 0.000 0.251 161 I C 2.013 178.164 176.117 0.057 0.000 1.133 161 I CA 3.684 65.023 61.300 0.066 0.000 1.413 161 I CB -0.030 38.027 38.000 0.095 0.000 1.073 161 I HN -0.405 7.844 8.210 0.065 0.000 0.424 162 I N -0.647 119.954 120.570 0.051 0.000 2.286 162 I HA -0.516 nan 4.170 nan 0.000 0.248 162 I C 2.078 178.217 176.117 0.037 0.000 1.115 162 I CA 4.041 65.368 61.300 0.044 0.000 1.392 162 I CB -0.555 37.469 38.000 0.040 0.000 1.065 162 I HN 0.062 8.209 8.210 0.050 0.093 0.418 163 G N -2.070 106.751 108.800 0.034 0.000 2.408 163 G HA2 -0.315 nan 3.960 nan 0.000 0.217 163 G HA3 -0.315 nan 3.960 nan 0.000 0.217 163 G C 0.821 175.737 174.900 0.026 0.000 1.150 163 G CA 1.553 46.670 45.100 0.028 0.000 0.776 163 G HN -0.483 7.829 8.290 0.036 0.000 0.542 164 Q N -0.387 119.431 119.800 0.030 0.000 2.084 164 Q HA -0.148 nan 4.340 nan 0.000 0.202 164 Q C 2.126 178.142 176.000 0.026 0.000 0.978 164 Q CA 2.525 58.345 55.803 0.028 0.000 0.844 164 Q CB 0.269 29.027 28.738 0.034 0.000 0.898 164 Q HN -0.529 7.665 8.270 0.035 0.097 0.426 165 V N -7.541 112.391 119.914 0.029 0.000 3.621 165 V HA 0.358 nan 4.120 nan 0.000 0.285 165 V C 1.266 177.371 176.094 0.018 0.000 1.346 165 V CA -0.316 61.998 62.300 0.023 0.000 1.104 165 V CB -0.259 31.581 31.823 0.029 0.000 0.913 165 V HN -0.185 8.026 8.190 0.036 0.000 0.432 166 R N 1.876 122.388 120.500 0.021 0.000 2.153 166 R HA -0.390 nan 4.340 nan 0.000 0.252 166 R C 1.509 177.813 176.300 0.007 0.000 1.158 166 R CA 3.101 59.212 56.100 0.018 0.000 0.975 166 R CB -0.743 29.569 30.300 0.020 0.000 0.871 166 R HN -0.224 8.060 8.270 0.024 0.000 0.450 167 D N -1.594 118.809 120.400 0.004 0.000 2.312 167 D HA -0.118 nan 4.640 nan 0.000 0.211 167 D C 1.443 177.737 176.300 -0.011 0.000 0.964 167 D CA 2.284 56.281 54.000 -0.005 0.000 0.877 167 D CB -0.970 39.829 40.800 -0.003 0.000 0.924 167 D HN 0.191 8.547 8.370 0.007 0.019 0.515 168 Q N -2.267 117.528 119.800 -0.008 0.000 2.436 168 Q HA -0.081 nan 4.340 nan 0.000 0.209 168 Q C -0.506 175.482 176.000 -0.020 0.000 0.965 168 Q CA 0.428 56.223 55.803 -0.014 0.000 0.910 168 Q CB 0.396 29.127 28.738 -0.012 0.000 0.980 168 Q HN 0.035 8.125 8.270 -0.001 0.180 0.491 169 A N -1.699 121.109 122.820 -0.020 0.000 2.556 169 A HA 0.241 nan 4.320 nan 0.000 0.294 169 A C -1.203 176.346 177.584 -0.058 0.000 1.091 169 A CA -0.906 51.115 52.037 -0.028 0.000 0.704 169 A CB 1.937 20.937 19.000 0.001 0.000 1.300 169 A HN -0.770 7.322 8.150 -0.015 0.049 0.406 170 E N -0.462 119.660 120.200 -0.130 0.000 2.051 170 E HA -0.168 nan 4.350 nan 0.000 0.189 170 E C -0.178 176.278 176.600 -0.240 0.000 0.979 170 E CA 1.803 58.053 56.400 -0.250 0.000 0.803 170 E CB 0.375 29.804 29.700 -0.452 0.000 0.761 170 E HN 0.427 8.714 8.360 -0.121 0.000 0.451 171 H N -1.822 117.254 119.070 0.009 0.000 2.467 171 H HA 0.110 nan 4.556 nan 0.000 0.331 171 H C 0.700 176.038 175.328 0.015 0.000 1.120 171 H CA -1.483 54.572 56.048 0.012 0.000 1.270 171 H CB 1.181 30.951 29.762 0.013 0.000 1.466 171 H HN -0.212 7.994 8.280 -0.123 0.000 0.504 172 L N 3.575 124.888 121.223 0.150 0.000 2.042 172 L HA -0.392 nan 4.340 nan 0.000 0.210 172 L C 0.996 177.917 176.870 0.084 0.000 1.076 172 L CA 2.985 57.878 54.840 0.089 0.000 0.749 172 L CB -0.102 41.998 42.059 0.068 0.000 0.893 172 L HN 0.495 8.823 8.230 0.164 0.000 0.432 173 K N -5.100 115.353 120.400 0.088 0.000 2.103 173 K HA -0.332 nan 4.320 nan 0.000 0.207 173 K C 2.075 178.721 176.600 0.076 0.000 1.048 173 K CA 3.076 59.402 56.287 0.066 0.000 0.930 173 K CB -1.158 31.363 32.500 0.035 0.000 0.716 173 K HN 0.247 8.552 8.250 0.099 0.005 0.444 174 T N 1.723 116.335 114.554 0.097 0.000 2.812 174 T HA -0.137 nan 4.350 nan 0.000 0.264 174 T C 1.765 176.503 174.700 0.063 0.000 1.042 174 T CA 3.758 65.907 62.100 0.082 0.000 1.140 174 T CB -0.590 68.336 68.868 0.096 0.000 0.870 174 T HN -0.640 7.668 8.240 0.134 0.013 0.445 175 A N 1.225 124.082 122.820 0.062 0.000 1.908 175 A HA -0.242 nan 4.320 nan 0.000 0.218 175 A C 1.757 179.376 177.584 0.058 0.000 1.181 175 A CA 3.158 55.224 52.037 0.049 0.000 0.627 175 A CB -0.906 18.121 19.000 0.045 0.000 0.818 175 A HN -0.371 7.753 8.150 0.073 0.070 0.445 176 V N -0.896 119.055 119.914 0.062 0.000 2.343 176 V HA -0.480 nan 4.120 nan 0.000 0.247 176 V C 2.613 178.757 176.094 0.083 0.000 1.051 176 V CA 4.602 66.942 62.300 0.065 0.000 1.036 176 V CB -1.008 30.850 31.823 0.059 0.000 0.654 176 V HN 0.199 8.417 8.190 0.063 0.010 0.451 177 Q N -1.849 118.004 119.800 0.088 0.000 2.172 177 Q HA -0.250 nan 4.340 nan 0.000 0.200 177 Q C 2.624 178.702 176.000 0.130 0.000 0.964 177 Q CA 2.302 58.171 55.803 0.110 0.000 0.855 177 Q CB -0.682 28.115 28.738 0.098 0.000 0.918 177 Q HN -0.590 7.644 8.270 0.079 0.084 0.444 178 M N -0.344 119.308 119.600 0.087 0.000 2.175 178 M HA -0.363 nan 4.480 nan 0.000 0.264 178 M C 1.915 178.300 176.300 0.141 0.000 1.063 178 M CA 3.908 59.249 55.300 0.069 0.000 1.119 178 M CB -0.189 32.417 32.600 0.012 0.000 1.377 178 M HN -0.068 8.179 8.290 0.068 0.084 0.415 179 A N -0.024 122.868 122.820 0.120 0.000 1.898 179 A HA -0.201 nan 4.320 nan 0.000 0.216 179 A C 1.997 179.683 177.584 0.171 0.000 1.181 179 A CA 3.378 55.494 52.037 0.130 0.000 0.620 179 A CB -0.962 18.092 19.000 0.091 0.000 0.819 179 A HN 0.250 8.379 8.150 0.095 0.079 0.442 180 V N 0.179 120.187 119.914 0.157 0.000 2.295 180 V HA -0.434 nan 4.120 nan 0.000 0.246 180 V C 1.391 177.608 176.094 0.205 0.000 1.049 180 V CA 4.415 66.800 62.300 0.143 0.000 1.024 180 V CB -1.036 30.849 31.823 0.103 0.000 0.648 180 V HN -0.194 8.079 8.190 0.138 0.000 0.447 181 F N 0.777 120.778 119.950 0.084 0.000 2.069 181 F HA -0.485 nan 4.527 nan 0.000 0.298 181 F C 1.473 177.323 175.800 0.083 0.000 1.113 181 F CA 3.939 61.991 58.000 0.086 0.000 1.214 181 F CB 0.268 39.311 39.000 0.071 0.000 0.978 181 F HN -0.462 8.053 8.300 0.359 0.000 0.474 182 I N -1.706 119.120 120.570 0.427 0.000 2.163 182 I HA -0.711 nan 4.170 nan 0.000 0.243 182 I C 1.772 177.960 176.117 0.117 0.000 1.085 182 I CA 4.566 66.026 61.300 0.266 0.000 1.347 182 I CB -0.321 37.803 38.000 0.207 0.000 1.044 182 I HN -0.096 8.377 8.210 0.438 0.000 0.408 183 H N 0.233 119.343 119.070 0.067 0.000 2.319 183 H HA -0.372 nan 4.556 nan 0.000 0.299 183 H C 2.326 177.653 175.328 -0.002 0.000 1.092 183 H CA 4.298 60.361 56.048 0.024 0.000 1.302 183 H CB 0.158 29.925 29.762 0.008 0.000 1.373 183 H HN 0.165 8.596 8.280 0.252 0.000 0.497 184 N N -2.087 116.647 118.700 0.057 0.000 2.331 184 N HA -0.171 nan 4.740 nan 0.000 0.180 184 N C 2.018 177.488 175.510 -0.066 0.000 1.019 184 N CA 2.432 55.499 53.050 0.030 0.000 0.881 184 N CB -0.145 38.397 38.487 0.091 0.000 0.972 184 N HN -0.049 8.408 8.380 0.129 0.000 0.435 185 K N -2.134 118.179 120.400 -0.145 0.000 2.361 185 K HA 0.041 nan 4.320 nan 0.000 0.196 185 K C 0.445 176.994 176.600 -0.086 0.000 1.039 185 K CA -0.650 55.542 56.287 -0.159 0.000 1.001 185 K CB 0.134 32.465 32.500 -0.281 0.000 0.795 185 K HN -0.272 7.869 8.250 -0.138 0.026 0.495 186 K N 2.470 122.816 120.400 -0.090 0.000 2.484 186 K HA -0.263 nan 4.320 nan 0.000 0.280 186 K C -0.570 175.989 176.600 -0.068 0.000 1.013 186 K CA 0.884 57.125 56.287 -0.076 0.000 1.029 186 K CB 0.656 33.092 32.500 -0.108 0.000 0.902 186 K HN -0.487 7.661 8.250 -0.113 0.034 0.481 187 R N 3.650 124.127 120.500 -0.038 0.000 2.532 187 R HA 0.169 nan 4.340 nan 0.000 0.295 187 R C -0.403 175.886 176.300 -0.019 0.000 0.968 187 R CA -1.698 54.388 56.100 -0.024 0.000 0.916 187 R CB 1.909 32.197 30.300 -0.020 0.000 1.124 187 R HN 0.178 8.431 8.270 -0.028 0.000 0.463 188 K N 4.166 124.560 120.400 -0.009 0.000 2.430 188 K HA -0.238 nan 4.320 nan 0.000 0.280 188 K C 0.864 177.463 176.600 -0.003 0.000 1.063 188 K CA 1.449 57.732 56.287 -0.006 0.000 1.071 188 K CB 0.023 32.525 32.500 0.003 0.000 0.899 188 K HN 0.878 9.128 8.250 -0.000 0.000 0.473 189 G N 4.318 113.116 108.800 -0.003 0.000 2.168 189 G HA2 -0.337 nan 3.960 nan 0.000 0.263 189 G HA3 -0.337 nan 3.960 nan 0.000 0.263 189 G C 0.120 175.020 174.900 -0.000 0.000 0.977 189 G CA -0.001 45.099 45.100 -0.000 0.000 0.659 189 G HN 0.578 8.865 8.290 -0.005 0.000 0.533 190 G N -0.182 108.616 108.800 -0.003 0.000 2.168 190 G HA2 -0.472 nan 3.960 nan 0.000 0.257 190 G HA3 -0.472 nan 3.960 nan 0.000 0.257 190 G C -0.618 174.281 174.900 -0.003 0.000 0.997 190 G CA 0.519 45.618 45.100 -0.001 0.000 0.708 190 G HN 0.152 8.268 8.290 -0.006 0.171 0.520 191 I N 0.172 120.739 120.570 -0.005 0.000 2.534 191 I HA 0.041 nan 4.170 nan 0.000 0.286 191 I C 0.448 176.559 176.117 -0.011 0.000 1.094 191 I CA -0.392 60.903 61.300 -0.008 0.000 1.055 191 I CB 1.143 39.141 38.000 -0.004 0.000 1.225 191 I HN -0.886 7.277 8.210 -0.004 0.044 0.435 192 G N 6.684 115.470 108.800 -0.023 0.000 2.749 192 G HA2 -0.382 nan 3.960 nan 0.000 0.242 192 G HA3 -0.382 nan 3.960 nan 0.000 0.242 192 G C -0.948 173.936 174.900 -0.027 0.000 1.364 192 G CA -0.911 44.169 45.100 -0.033 0.000 0.888 192 G HN 0.345 8.619 8.290 -0.026 0.000 0.566 193 G N -3.496 105.289 108.800 -0.025 0.000 2.760 193 G HA2 -0.270 nan 3.960 nan 0.000 0.246 193 G HA3 -0.270 nan 3.960 nan 0.000 0.246 193 G C -1.744 173.149 174.900 -0.011 0.000 1.359 193 G CA -0.406 44.718 45.100 0.041 0.000 0.861 193 G HN -0.242 8.023 8.290 -0.042 0.000 0.541 194 Y N -0.156 120.133 120.300 -0.018 0.000 2.419 194 Y HA 0.259 nan 4.550 nan 0.000 0.328 194 Y C -0.390 175.494 175.900 -0.027 0.000 1.162 194 Y CA -1.067 57.022 58.100 -0.019 0.000 1.174 194 Y CB 2.055 40.505 38.460 -0.017 0.000 1.228 194 Y HN -0.034 8.448 8.280 0.336 0.000 0.473 195 S N 0.822 116.592 115.700 0.116 0.000 2.713 195 S HA 0.354 nan 4.470 nan 0.000 0.283 195 S C 0.365 175.012 174.600 0.079 0.000 1.161 195 S CA -1.394 56.833 58.200 0.045 0.000 0.999 195 S CB 2.562 65.761 63.200 -0.001 0.000 1.039 195 S HN -0.101 8.497 8.310 0.103 -0.226 0.548 196 A N 0.858 123.703 122.820 0.042 0.000 1.933 196 A HA -0.221 nan 4.320 nan 0.000 0.218 196 A C 1.923 179.602 177.584 0.158 0.000 1.175 196 A CA 3.219 55.316 52.037 0.100 0.000 0.628 196 A CB -0.463 18.614 19.000 0.129 0.000 0.814 196 A HN 0.948 9.085 8.150 -0.022 0.000 0.444 197 G N -2.807 106.096 108.800 0.172 0.000 2.422 197 G HA2 -0.347 nan 3.960 nan 0.000 0.218 197 G HA3 -0.347 nan 3.960 nan 0.000 0.218 197 G C 1.535 176.488 174.900 0.088 0.000 1.146 197 G CA 1.929 47.139 45.100 0.183 0.000 0.769 197 G HN 0.025 8.376 8.290 0.118 0.010 0.547 198 E N 1.275 121.538 120.200 0.105 0.000 2.112 198 E HA -0.193 nan 4.350 nan 0.000 0.190 198 E C 2.496 179.187 176.600 0.151 0.000 0.979 198 E CA 2.651 59.141 56.400 0.150 0.000 0.814 198 E CB -0.075 29.753 29.700 0.213 0.000 0.762 198 E HN -0.661 7.650 8.360 0.106 0.113 0.460 199 R N -0.317 120.248 120.500 0.110 0.000 2.081 199 R HA -0.302 nan 4.340 nan 0.000 0.235 199 R C 2.401 178.661 176.300 -0.068 0.000 1.131 199 R CA 3.471 59.563 56.100 -0.013 0.000 0.960 199 R CB -0.047 30.237 30.300 -0.026 0.000 0.856 199 R HN -0.075 8.273 8.270 0.131 0.000 0.436 200 I N -0.560 119.934 120.570 -0.126 0.000 2.179 200 I HA -0.379 nan 4.170 nan 0.000 0.242 200 I C 1.327 177.288 176.117 -0.262 0.000 1.088 200 I CA 3.688 64.778 61.300 -0.350 0.000 1.357 200 I CB 0.308 37.829 38.000 -0.799 0.000 1.051 200 I HN 0.031 8.196 8.210 -0.075 0.000 0.409 201 V N -4.050 115.799 119.914 -0.108 0.000 2.626 201 V HA -0.444 nan 4.120 nan 0.000 0.252 201 V C 1.509 177.613 176.094 0.017 0.000 1.067 201 V CA 3.071 65.385 62.300 0.023 0.000 1.081 201 V CB -1.252 30.623 31.823 0.087 0.000 0.686 201 V HN -0.659 7.479 8.190 -0.086 0.000 0.468 202 D N 0.843 121.245 120.400 0.003 0.000 2.137 202 D HA -0.196 nan 4.640 nan 0.000 0.202 202 D C 1.807 178.090 176.300 -0.029 0.000 0.970 202 D CA 3.066 57.066 54.000 -0.000 0.000 0.837 202 D CB 0.376 41.167 40.800 -0.014 0.000 0.981 202 D HN -0.418 7.930 8.370 -0.002 0.021 0.475 203 I N 0.307 120.846 120.570 -0.052 0.000 2.179 203 I HA -0.528 nan 4.170 nan 0.000 0.242 203 I C 2.063 178.169 176.117 -0.019 0.000 1.088 203 I CA 4.161 65.437 61.300 -0.040 0.000 1.357 203 I CB 0.176 38.162 38.000 -0.024 0.000 1.051 203 I HN -0.177 7.991 8.210 -0.069 0.000 0.409 204 I N -1.467 119.087 120.570 -0.027 0.000 2.252 204 I HA -0.548 nan 4.170 nan 0.000 0.245 204 I C 1.624 177.759 176.117 0.030 0.000 1.102 204 I CA 3.817 65.125 61.300 0.013 0.000 1.385 204 I CB -0.295 37.729 38.000 0.040 0.000 1.064 204 I HN -0.234 7.937 8.210 -0.065 0.000 0.414 205 A N -2.061 120.776 122.820 0.027 0.000 1.898 205 A HA -0.217 nan 4.320 nan 0.000 0.216 205 A C 2.525 180.118 177.584 0.016 0.000 1.181 205 A CA 3.139 55.192 52.037 0.026 0.000 0.620 205 A CB -0.617 18.401 19.000 0.029 0.000 0.819 205 A HN -0.085 7.972 8.150 0.023 0.106 0.442 206 T N -4.749 109.809 114.554 0.007 0.000 3.035 206 T HA -0.151 nan 4.350 nan 0.000 0.268 206 T C 1.701 176.403 174.700 0.003 0.000 1.109 206 T CA 2.719 64.820 62.100 0.002 0.000 1.119 206 T CB -0.378 68.485 68.868 -0.009 0.000 0.900 206 T HN -0.200 8.042 8.240 0.003 0.000 0.503 207 D N 0.935 121.339 120.400 0.007 0.000 2.333 207 D HA 0.025 nan 4.640 nan 0.000 0.208 207 D C 0.527 176.835 176.300 0.014 0.000 0.984 207 D CA 0.763 54.770 54.000 0.010 0.000 0.873 207 D CB -0.115 40.695 40.800 0.017 0.000 0.935 207 D HN -0.547 7.670 8.370 0.010 0.159 0.521 208 I N 0.468 121.048 120.570 0.016 0.000 3.241 208 I HA -0.229 nan 4.170 nan 0.000 0.280 208 I C -0.150 175.972 176.117 0.009 0.000 1.320 208 I CA 0.891 62.200 61.300 0.015 0.000 1.413 208 I CB -0.338 37.672 38.000 0.016 0.000 1.060 208 I HN -0.612 7.459 8.210 0.017 0.150 0.500 209 Q N 0.000 119.804 119.800 0.007 0.000 2.315 209 Q HA 0.000 nan 4.340 nan 0.000 0.214 209 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 209 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 209 Q HN 0.000 8.186 8.270 0.007 0.088 0.481