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 2qv0_1_B DATA FIRST_RESID 58 DATA SEQUENCE MKVIIVEDEF LAQQELSWLI NTHSQMEIVG SFDDGLDVLK FLQHNKVDAI DATA SEQUENCE FLDINIPSLD GVLLAQNISQ FAHKPFIVFI TAWKEHAVEA FELEAFDYIL DATA SEQUENCE KPYQESRIIN MLQKLTTAWE QQ 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 58 M HA 0.000 nan 4.480 nan 0.000 0.227 58 M C 0.000 176.067 176.300 -0.388 0.000 1.140 58 M CA 0.000 54.781 55.300 -0.864 0.000 0.988 58 M CB 0.000 31.699 32.600 -1.501 0.000 1.302 59 K N 4.565 124.826 120.400 -0.231 0.000 2.185 59 K HA 0.786 5.104 4.320 -0.003 0.000 0.269 59 K C -0.561 176.007 176.600 -0.053 0.000 0.987 59 K CA -0.705 55.536 56.287 -0.076 0.000 0.865 59 K CB 2.223 34.735 32.500 0.021 0.000 1.090 59 K HN 0.584 nan 8.250 nan 0.000 0.450 60 V N -0.157 119.758 119.914 0.001 0.000 3.078 60 V HA 0.733 4.851 4.120 -0.003 0.000 0.311 60 V C -0.405 175.745 176.094 0.095 0.000 1.138 60 V CA -1.185 61.142 62.300 0.045 0.000 1.007 60 V CB 1.843 33.761 31.823 0.159 0.000 1.045 60 V HN 0.804 nan 8.190 nan 0.000 0.432 61 I N 0.137 120.774 120.570 0.111 0.000 2.785 61 I HA 0.745 4.913 4.170 -0.003 0.000 0.302 61 I C -1.076 175.167 176.117 0.211 0.000 1.069 61 I CA -1.039 60.344 61.300 0.140 0.000 1.045 61 I CB 2.340 40.426 38.000 0.143 0.000 1.236 61 I HN 0.615 nan 8.210 nan 0.000 0.429 62 I N 4.731 125.411 120.570 0.183 0.000 2.404 62 I HA 0.413 4.581 4.170 -0.003 0.000 0.293 62 I C -0.757 175.462 176.117 0.171 0.000 0.992 62 I CA -0.991 60.412 61.300 0.173 0.000 1.149 62 I CB 2.117 40.155 38.000 0.063 0.000 1.315 62 I HN 0.345 nan 8.210 nan 0.000 0.446 63 V N 5.338 125.335 119.914 0.139 0.000 2.304 63 V HA 0.437 4.556 4.120 -0.003 0.000 0.278 63 V C -0.508 175.637 176.094 0.084 0.000 1.018 63 V CA -0.450 61.925 62.300 0.126 0.000 0.814 63 V CB 0.986 32.850 31.823 0.069 0.000 1.021 63 V HN 0.717 nan 8.190 nan 0.000 0.440 64 E N 2.934 123.179 120.200 0.075 0.000 2.287 64 E HA 0.323 4.671 4.350 -0.003 0.000 0.274 64 E C 0.440 177.067 176.600 0.044 0.000 0.896 64 E CA -0.507 55.919 56.400 0.044 0.000 0.788 64 E CB 1.552 31.266 29.700 0.023 0.000 1.244 64 E HN 0.504 nan 8.360 nan 0.000 0.408 65 D N 3.507 123.928 120.400 0.035 0.000 2.228 65 D HA -0.200 4.438 4.640 -0.003 0.000 0.203 65 D C -0.052 176.275 176.300 0.046 0.000 0.988 65 D CA 1.052 55.075 54.000 0.039 0.000 0.864 65 D CB 0.285 41.098 40.800 0.023 0.000 0.928 65 D HN 0.522 nan 8.370 nan 0.000 0.469 66 E N -0.937 119.285 120.200 0.037 0.000 2.216 66 E HA 0.114 4.462 4.350 -0.003 0.000 0.260 66 E C -0.085 176.551 176.600 0.060 0.000 0.880 66 E CA -0.623 55.804 56.400 0.046 0.000 0.765 66 E CB 1.189 30.888 29.700 -0.002 0.000 1.174 66 E HN -0.117 nan 8.360 nan 0.000 0.417 67 F N 5.567 125.502 119.950 -0.024 0.000 2.091 67 F HA -0.241 4.284 4.527 -0.004 0.000 0.299 67 F C 1.219 177.003 175.800 -0.027 0.000 1.103 67 F CA 1.784 59.769 58.000 -0.024 0.000 1.228 67 F CB 0.015 39.000 39.000 -0.024 0.000 0.984 67 F HN 0.556 nan 8.300 nan 0.000 0.477 68 L N 0.064 121.126 121.223 -0.267 0.000 2.046 68 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 68 L C 2.879 179.578 176.870 -0.286 0.000 1.077 68 L CA 1.173 55.794 54.840 -0.364 0.000 0.747 68 L CB -1.384 40.599 42.059 -0.125 0.000 0.896 68 L HN 0.280 nan 8.230 nan 0.000 0.432 69 A N 0.684 123.400 122.820 -0.174 0.000 1.883 69 A HA -0.298 4.020 4.320 -0.003 0.000 0.217 69 A C 2.239 179.762 177.584 -0.102 0.000 1.186 69 A CA 2.081 54.049 52.037 -0.115 0.000 0.624 69 A CB -0.680 18.276 19.000 -0.074 0.000 0.822 69 A HN 0.555 nan 8.150 nan 0.000 0.444 70 Q N -0.740 118.985 119.800 -0.126 0.000 2.170 70 Q HA -0.183 4.155 4.340 -0.003 0.000 0.203 70 Q C 1.896 177.799 176.000 -0.163 0.000 0.976 70 Q CA 1.971 57.706 55.803 -0.112 0.000 0.858 70 Q CB -0.395 28.302 28.738 -0.069 0.000 0.907 70 Q HN 0.608 nan 8.270 nan 0.000 0.433 71 Q N 0.752 120.363 119.800 -0.315 0.000 2.046 71 Q HA -0.174 4.164 4.340 -0.003 0.000 0.200 71 Q C 2.008 177.943 176.000 -0.109 0.000 0.975 71 Q CA 1.812 57.442 55.803 -0.288 0.000 0.836 71 Q CB -0.313 28.085 28.738 -0.567 0.000 0.896 71 Q HN 0.748 nan 8.270 nan 0.000 0.428 72 E N 0.360 120.489 120.200 -0.119 0.000 2.049 72 E HA -0.226 4.122 4.350 -0.003 0.000 0.198 72 E C 2.054 178.713 176.600 0.099 0.000 1.007 72 E CA 1.233 57.630 56.400 -0.005 0.000 0.809 72 E CB -0.078 29.601 29.700 -0.036 0.000 0.749 72 E HN 0.155 nan 8.360 nan 0.000 0.450 73 L N 0.779 122.028 121.223 0.043 0.000 2.056 73 L HA -0.147 4.192 4.340 -0.003 0.000 0.207 73 L C 2.444 179.266 176.870 -0.080 0.000 1.078 73 L CA 2.331 57.157 54.840 -0.023 0.000 0.749 73 L CB -0.578 41.427 42.059 -0.090 0.000 0.901 73 L HN 0.211 nan 8.230 nan 0.000 0.433 74 S N -1.897 113.769 115.700 -0.057 0.000 2.383 74 S HA -0.264 4.205 4.470 -0.003 0.000 0.227 74 S C 1.880 176.474 174.600 -0.009 0.000 1.026 74 S CA 0.939 59.100 58.200 -0.064 0.000 0.981 74 S CB -1.497 61.668 63.200 -0.057 0.000 0.818 74 S HN 0.651 nan 8.310 nan 0.000 0.472 75 W N 2.307 123.549 121.300 -0.097 0.000 2.333 75 W HA -0.031 4.628 4.660 -0.000 0.000 0.316 75 W C 1.974 178.467 176.519 -0.043 0.000 1.215 75 W CA 1.517 58.821 57.345 -0.068 0.000 1.278 75 W CB -0.507 28.919 29.460 -0.057 0.000 1.154 75 W HN 0.237 nan 8.180 nan 0.000 0.486 76 L N -0.088 121.278 121.223 0.238 0.000 2.043 76 L HA -0.285 4.053 4.340 -0.003 0.000 0.212 76 L C 2.370 179.209 176.870 -0.052 0.000 1.075 76 L CA 1.689 56.617 54.840 0.146 0.000 0.752 76 L CB -0.913 41.219 42.059 0.121 0.000 0.891 76 L HN 0.055 nan 8.230 nan 0.000 0.432 77 I N -0.305 120.178 120.570 -0.144 0.000 2.202 77 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 77 I C 2.074 178.077 176.117 -0.191 0.000 1.091 77 I CA 1.584 62.770 61.300 -0.188 0.000 1.368 77 I CB -0.407 37.446 38.000 -0.246 0.000 1.058 77 I HN 0.295 nan 8.210 nan 0.000 0.410 78 N N -0.163 118.399 118.700 -0.229 0.000 2.104 78 N HA -0.172 4.566 4.740 -0.003 0.000 0.190 78 N C 1.654 176.940 175.510 -0.374 0.000 1.024 78 N CA 1.960 54.847 53.050 -0.271 0.000 0.853 78 N CB -0.094 38.233 38.487 -0.268 0.000 1.008 78 N HN 0.307 nan 8.380 nan 0.000 0.424 79 T N -0.655 113.561 114.554 -0.564 0.000 2.770 79 T HA -0.042 4.306 4.350 -0.003 0.000 0.258 79 T C 0.904 175.248 174.700 -0.594 0.000 1.039 79 T CA 1.164 62.810 62.100 -0.758 0.000 1.143 79 T CB -0.245 67.830 68.868 -1.322 0.000 0.866 79 T HN 0.360 nan 8.240 nan 0.000 0.428 80 H N 0.868 119.783 119.070 -0.258 0.000 2.519 80 H HA 0.478 5.032 4.556 -0.003 0.000 0.289 80 H C 0.519 175.772 175.328 -0.125 0.000 1.040 80 H CA -0.219 55.734 56.048 -0.158 0.000 1.165 80 H CB 0.246 29.939 29.762 -0.114 0.000 1.462 80 H HN 0.273 nan 8.280 nan 0.000 0.555 81 S N -1.174 114.484 115.700 -0.070 0.000 2.638 81 S HA 0.194 4.663 4.470 -0.003 0.000 0.274 81 S C 0.131 174.677 174.600 -0.090 0.000 1.157 81 S CA -0.991 57.170 58.200 -0.064 0.000 0.826 81 S CB 2.077 65.237 63.200 -0.065 0.000 1.139 81 S HN 0.071 nan 8.310 nan 0.000 0.474 82 Q N 0.292 120.048 119.800 -0.074 0.000 2.320 82 Q HA 0.414 4.752 4.340 -0.003 0.000 0.201 82 Q C -0.042 175.894 176.000 -0.107 0.000 0.910 82 Q CA 0.170 55.927 55.803 -0.077 0.000 0.946 82 Q CB -0.268 28.446 28.738 -0.040 0.000 1.062 82 Q HN 0.682 nan 8.270 nan 0.000 0.503 83 M N 0.460 119.983 119.600 -0.127 0.000 2.245 83 M HA 0.050 4.529 4.480 -0.003 0.000 0.330 83 M C 0.099 176.332 176.300 -0.110 0.000 1.098 83 M CA 0.573 55.782 55.300 -0.152 0.000 1.172 83 M CB 0.590 33.119 32.600 -0.117 0.000 1.467 83 M HN -0.015 nan 8.290 nan 0.000 0.454 84 E N 2.709 122.848 120.200 -0.102 0.000 2.133 84 E HA 0.330 4.678 4.350 -0.003 0.000 0.274 84 E C -1.252 175.330 176.600 -0.030 0.000 0.930 84 E CA -0.525 55.839 56.400 -0.059 0.000 0.770 84 E CB 0.838 30.514 29.700 -0.041 0.000 1.104 84 E HN 0.583 nan 8.360 nan 0.000 0.403 85 I N 5.655 126.208 120.570 -0.028 0.000 2.293 85 I HA 0.006 4.174 4.170 -0.003 0.000 0.299 85 I C 1.178 177.292 176.117 -0.005 0.000 1.153 85 I CA -0.236 61.056 61.300 -0.012 0.000 1.302 85 I CB 0.682 38.661 38.000 -0.035 0.000 1.460 85 I HN 0.470 nan 8.210 nan 0.000 0.552 86 V N 5.436 125.371 119.914 0.035 0.000 3.241 86 V HA 0.046 4.164 4.120 -0.003 0.000 0.269 86 V C 1.095 177.200 176.094 0.019 0.000 1.151 86 V CA 1.226 63.580 62.300 0.090 0.000 1.158 86 V CB -0.687 31.250 31.823 0.189 0.000 0.764 86 V HN 0.985 nan 8.190 nan 0.000 0.508 87 G N -1.564 107.166 108.800 -0.116 0.000 2.405 87 G HA2 0.350 4.308 3.960 -0.003 0.000 0.303 87 G HA3 0.350 4.308 3.960 -0.003 0.000 0.303 87 G C -1.114 173.514 174.900 -0.455 0.000 1.644 87 G CA -0.433 44.416 45.100 -0.418 0.000 0.899 87 G HN -0.017 nan 8.290 nan 0.000 0.667 88 S N 0.398 115.715 115.700 -0.640 0.000 2.478 88 S HA 0.806 5.274 4.470 -0.003 0.000 0.312 88 S C -0.959 173.283 174.600 -0.598 0.000 1.094 88 S CA -0.424 57.529 58.200 -0.411 0.000 1.081 88 S CB 0.749 63.833 63.200 -0.195 0.000 1.007 88 S HN 0.435 nan 8.310 nan 0.000 0.475 89 F N 1.745 121.647 119.950 -0.080 0.000 2.532 89 F HA 0.368 4.894 4.527 -0.003 0.000 0.321 89 F C 0.764 176.552 175.800 -0.020 0.000 1.089 89 F CA -1.039 56.926 58.000 -0.057 0.000 0.926 89 F CB 1.551 40.501 39.000 -0.082 0.000 1.168 89 F HN 0.526 nan 8.300 nan 0.000 0.459 90 D N -1.249 119.250 120.400 0.164 0.000 2.395 90 D HA 0.066 4.704 4.640 -0.003 0.000 0.213 90 D C -0.504 175.859 176.300 0.105 0.000 1.110 90 D CA 0.200 54.265 54.000 0.108 0.000 0.835 90 D CB 0.329 41.172 40.800 0.073 0.000 0.965 90 D HN 0.394 nan 8.370 nan 0.000 0.505 91 D N -0.508 119.972 120.400 0.135 0.000 2.936 91 D HA 0.282 4.920 4.640 -0.003 0.000 0.238 91 D C 1.006 177.350 176.300 0.074 0.000 1.248 91 D CA -0.613 53.446 54.000 0.099 0.000 0.903 91 D CB 2.050 42.912 40.800 0.103 0.000 1.544 91 D HN 0.019 nan 8.370 nan 0.000 0.543 92 G N 2.681 111.506 108.800 0.042 0.000 2.448 92 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.219 92 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.219 92 G C 1.418 176.313 174.900 -0.008 0.000 1.127 92 G CA 0.343 45.446 45.100 0.006 0.000 0.766 92 G HN 0.496 nan 8.290 nan 0.000 0.552 93 L N -0.020 121.216 121.223 0.021 0.000 2.131 93 L HA 0.049 4.387 4.340 -0.003 0.000 0.206 93 L C 2.146 179.033 176.870 0.030 0.000 1.087 93 L CA 0.802 55.657 54.840 0.025 0.000 0.767 93 L CB -0.076 42.007 42.059 0.040 0.000 0.917 93 L HN 0.056 nan 8.230 nan 0.000 0.441 94 D N -0.694 119.741 120.400 0.059 0.000 2.218 94 D HA -0.160 4.479 4.640 -0.003 0.000 0.204 94 D C 2.187 178.454 176.300 -0.055 0.000 0.976 94 D CA 1.021 55.088 54.000 0.111 0.000 0.853 94 D CB 0.004 40.954 40.800 0.250 0.000 0.939 94 D HN 0.189 nan 8.370 nan 0.000 0.481 95 V N 0.713 120.475 119.914 -0.254 0.000 2.283 95 V HA -0.172 3.946 4.120 -0.003 0.000 0.243 95 V C 2.462 178.430 176.094 -0.209 0.000 1.039 95 V CA 0.881 62.846 62.300 -0.559 0.000 1.016 95 V CB -0.482 31.064 31.823 -0.462 0.000 0.650 95 V HN 0.130 nan 8.190 nan 0.000 0.449 96 L N 0.069 121.238 121.223 -0.089 0.000 2.079 96 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 96 L C 2.400 179.278 176.870 0.014 0.000 1.081 96 L CA 1.991 56.826 54.840 -0.009 0.000 0.752 96 L CB -0.517 41.547 42.059 0.007 0.000 0.896 96 L HN 0.242 nan 8.230 nan 0.000 0.433 97 K N -1.283 119.134 120.400 0.028 0.000 1.984 97 K HA -0.197 4.121 4.320 -0.003 0.000 0.209 97 K C 2.060 178.708 176.600 0.081 0.000 1.046 97 K CA 1.777 58.098 56.287 0.056 0.000 0.934 97 K CB -0.621 31.946 32.500 0.111 0.000 0.717 97 K HN 0.234 nan 8.250 nan 0.000 0.438 98 F N 2.070 122.009 119.950 -0.018 0.000 2.111 98 F HA -0.245 4.280 4.527 -0.002 0.000 0.300 98 F C 1.690 177.477 175.800 -0.021 0.000 1.088 98 F CA 1.450 59.462 58.000 0.020 0.000 1.243 98 F CB -0.129 38.839 39.000 -0.053 0.000 0.996 98 F HN -0.051 nan 8.300 nan 0.000 0.483 99 L N 0.001 121.291 121.223 0.112 0.000 2.456 99 L HA -0.160 4.179 4.340 -0.003 0.000 0.224 99 L C 1.942 178.747 176.870 -0.108 0.000 1.148 99 L CA 0.351 55.228 54.840 0.062 0.000 0.825 99 L CB -0.522 41.640 42.059 0.171 0.000 0.937 99 L HN 0.224 nan 8.230 nan 0.000 0.450 100 Q N -1.095 118.553 119.800 -0.252 0.000 2.389 100 Q HA -0.059 4.280 4.340 -0.003 0.000 0.204 100 Q C 0.833 176.407 176.000 -0.709 0.000 0.944 100 Q CA 1.127 56.633 55.803 -0.495 0.000 0.908 100 Q CB 0.037 28.418 28.738 -0.594 0.000 1.002 100 Q HN 0.643 nan 8.270 nan 0.000 0.493 101 H N -1.189 117.773 119.070 -0.181 0.000 3.233 101 H HA 0.303 4.857 4.556 -0.003 0.000 0.263 101 H C -0.329 174.837 175.328 -0.269 0.000 1.168 101 H CA -0.314 55.615 56.048 -0.200 0.000 1.159 101 H CB 0.813 30.468 29.762 -0.178 0.000 1.593 101 H HN 0.004 nan 8.280 nan 0.000 0.580 102 N N 1.163 119.698 118.700 -0.275 0.000 2.336 102 N HA 0.213 4.951 4.740 -0.003 0.000 0.290 102 N C -1.242 174.226 175.510 -0.070 0.000 1.058 102 N CA -0.742 52.156 53.050 -0.255 0.000 0.865 102 N CB 2.625 40.709 38.487 -0.671 0.000 1.581 102 N HN -0.077 nan 8.380 nan 0.000 0.480 103 K N 1.050 121.454 120.400 0.007 0.000 2.183 103 K HA 0.455 4.774 4.320 -0.003 0.000 0.274 103 K C -0.212 176.456 176.600 0.114 0.000 1.009 103 K CA -0.610 55.717 56.287 0.067 0.000 0.888 103 K CB 1.305 33.834 32.500 0.049 0.000 1.078 103 K HN 0.441 nan 8.250 nan 0.000 0.459 104 V N -1.073 118.919 119.914 0.130 0.000 2.919 104 V HA 0.506 4.625 4.120 -0.003 0.000 0.316 104 V C 0.027 176.161 176.094 0.067 0.000 1.077 104 V CA -0.497 61.869 62.300 0.111 0.000 0.977 104 V CB 2.156 34.055 31.823 0.128 0.000 1.039 104 V HN 0.660 nan 8.190 nan 0.000 0.441 105 D N 1.711 122.127 120.400 0.027 0.000 2.277 105 D HA 0.395 5.033 4.640 -0.003 0.000 0.209 105 D C 0.650 176.964 176.300 0.023 0.000 0.970 105 D CA 1.644 55.668 54.000 0.040 0.000 0.874 105 D CB 1.213 41.950 40.800 -0.106 0.000 0.982 105 D HN 0.970 nan 8.370 nan 0.000 0.504 106 A N 0.467 123.233 122.820 -0.088 0.000 2.594 106 A HA 0.628 4.946 4.320 -0.003 0.000 0.295 106 A C -1.505 175.881 177.584 -0.329 0.000 1.071 106 A CA -0.666 51.237 52.037 -0.222 0.000 0.685 106 A CB 1.760 20.529 19.000 -0.385 0.000 1.285 106 A HN 0.098 nan 8.150 nan 0.000 0.405 107 I N 0.646 120.948 120.570 -0.448 0.000 2.498 107 I HA 0.777 4.945 4.170 -0.003 0.000 0.290 107 I C -1.919 173.855 176.117 -0.572 0.000 1.032 107 I CA -0.991 60.075 61.300 -0.389 0.000 1.073 107 I CB 1.289 39.150 38.000 -0.232 0.000 1.251 107 I HN 0.521 nan 8.210 nan 0.000 0.426 108 F N 7.850 127.734 119.950 -0.109 0.000 2.427 108 F HA 0.617 5.143 4.527 -0.002 0.000 0.346 108 F C -0.188 175.545 175.800 -0.111 0.000 1.120 108 F CA -0.714 57.215 58.000 -0.120 0.000 1.033 108 F CB 1.517 40.465 39.000 -0.087 0.000 1.126 108 F HN 0.338 nan 8.300 nan 0.000 0.462 109 L N 0.049 121.271 121.223 -0.001 0.000 2.434 109 L HA 0.747 5.085 4.340 -0.003 0.000 0.260 109 L C -1.372 175.545 176.870 0.078 0.000 0.983 109 L CA -0.955 53.887 54.840 0.003 0.000 0.820 109 L CB 2.147 44.155 42.059 -0.084 0.000 1.361 109 L HN 0.319 nan 8.230 nan 0.000 0.410 110 D N 0.927 121.377 120.400 0.083 0.000 2.466 110 D HA 0.483 5.121 4.640 -0.003 0.000 0.262 110 D C 0.710 177.084 176.300 0.123 0.000 1.177 110 D CA -0.419 53.629 54.000 0.080 0.000 1.035 110 D CB 1.876 42.679 40.800 0.005 0.000 1.105 110 D HN 0.694 nan 8.370 nan 0.000 0.551 111 I N -0.186 120.440 120.570 0.093 0.000 3.039 111 I HA 0.048 4.216 4.170 -0.003 0.000 0.270 111 I C 0.476 176.648 176.117 0.091 0.000 1.150 111 I CA 0.095 61.453 61.300 0.096 0.000 1.448 111 I CB -0.057 37.968 38.000 0.040 0.000 1.197 111 I HN 0.157 nan 8.210 nan 0.000 0.450 112 N N 3.846 122.619 118.700 0.122 0.000 2.868 112 N HA 0.326 5.065 4.740 -0.003 0.000 0.252 112 N C -0.586 174.977 175.510 0.088 0.000 1.130 112 N CA -0.130 53.011 53.050 0.152 0.000 1.026 112 N CB 0.471 39.133 38.487 0.290 0.000 1.335 112 N HN 0.311 nan 8.380 nan 0.000 0.516 113 I N -1.608 119.006 120.570 0.073 0.000 2.509 113 I HA 0.619 4.787 4.170 -0.003 0.000 0.293 113 I C -2.583 173.569 176.117 0.059 0.000 1.020 113 I CA -2.773 58.564 61.300 0.061 0.000 1.088 113 I CB 1.600 39.634 38.000 0.057 0.000 1.267 113 I HN -0.032 nan 8.210 nan 0.000 0.430 114 P HA -0.006 nan 4.420 nan 0.000 0.266 114 P C 0.427 177.756 177.300 0.049 0.000 1.180 114 P CA 0.671 63.803 63.100 0.053 0.000 0.765 114 P CB 0.645 32.378 31.700 0.054 0.000 0.806 115 S N -0.728 114.998 115.700 0.044 0.000 1.811 115 S HA -0.240 4.228 4.470 -0.003 0.000 0.234 115 S C 0.159 174.780 174.600 0.034 0.000 0.947 115 S CA 1.375 59.599 58.200 0.039 0.000 1.485 115 S CB -1.523 61.701 63.200 0.041 0.000 1.892 115 S HN 0.603 nan 8.310 nan 0.000 0.542 116 L N 2.122 123.365 121.223 0.033 0.000 2.639 116 L HA 0.416 4.755 4.340 -0.003 0.000 0.264 116 L C -1.312 175.574 176.870 0.028 0.000 0.948 116 L CA -0.609 54.247 54.840 0.026 0.000 0.912 116 L CB 1.469 43.539 42.059 0.018 0.000 1.294 116 L HN 0.351 nan 8.230 nan 0.000 0.412 117 D N 2.675 123.092 120.400 0.028 0.000 2.357 117 D HA 0.244 4.882 4.640 -0.003 0.000 0.242 117 D C 1.271 177.595 176.300 0.040 0.000 1.153 117 D CA 0.237 54.256 54.000 0.031 0.000 0.918 117 D CB 1.496 42.305 40.800 0.014 0.000 1.181 117 D HN 0.481 nan 8.370 nan 0.000 0.435 118 G N 0.221 109.058 108.800 0.062 0.000 2.440 118 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.218 118 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.218 118 G C 1.439 176.466 174.900 0.211 0.000 1.154 118 G CA 0.989 46.171 45.100 0.137 0.000 0.767 118 G HN 0.403 nan 8.290 nan 0.000 0.552 119 V N 0.601 120.590 119.914 0.125 0.000 2.295 119 V HA -0.124 3.994 4.120 -0.003 0.000 0.246 119 V C 2.659 178.814 176.094 0.101 0.000 1.049 119 V CA 1.636 64.012 62.300 0.127 0.000 1.024 119 V CB -0.485 31.324 31.823 -0.022 0.000 0.648 119 V HN 0.354 nan 8.190 nan 0.000 0.447 120 L N -0.416 120.837 121.223 0.050 0.000 2.056 120 L HA -0.102 4.237 4.340 -0.003 0.000 0.207 120 L C 2.175 179.052 176.870 0.011 0.000 1.078 120 L CA 1.737 56.595 54.840 0.031 0.000 0.749 120 L CB -0.634 41.438 42.059 0.022 0.000 0.901 120 L HN 0.263 nan 8.230 nan 0.000 0.433 121 L N -0.058 121.169 121.223 0.007 0.000 1.989 121 L HA -0.148 4.190 4.340 -0.003 0.000 0.211 121 L C 2.531 179.345 176.870 -0.092 0.000 1.071 121 L CA 2.249 57.063 54.840 -0.043 0.000 0.749 121 L CB -1.145 40.889 42.059 -0.042 0.000 0.890 121 L HN 0.299 nan 8.230 nan 0.000 0.431 122 A N -1.403 121.395 122.820 -0.036 0.000 1.902 122 A HA -0.260 4.059 4.320 -0.003 0.000 0.217 122 A C 2.180 179.732 177.584 -0.053 0.000 1.181 122 A CA 1.749 53.743 52.037 -0.070 0.000 0.623 122 A CB -0.616 18.409 19.000 0.040 0.000 0.818 122 A HN 0.650 nan 8.150 nan 0.000 0.443 123 Q N -0.686 119.125 119.800 0.018 0.000 2.077 123 Q HA -0.269 4.069 4.340 -0.003 0.000 0.206 123 Q C 2.168 178.128 176.000 -0.068 0.000 0.989 123 Q CA 1.824 57.628 55.803 0.001 0.000 0.853 123 Q CB -0.305 28.452 28.738 0.032 0.000 0.907 123 Q HN 0.776 nan 8.270 nan 0.000 0.418 124 N N 0.754 119.395 118.700 -0.099 0.000 2.025 124 N HA -0.166 4.572 4.740 -0.003 0.000 0.194 124 N C 1.562 176.822 175.510 -0.418 0.000 1.044 124 N CA 1.473 54.438 53.050 -0.141 0.000 0.851 124 N CB -0.245 38.187 38.487 -0.093 0.000 1.036 124 N HN 0.181 nan 8.380 nan 0.000 0.422 125 I N 0.199 120.357 120.570 -0.687 0.000 2.315 125 I HA -0.284 3.884 4.170 -0.003 0.000 0.251 125 I C 1.994 177.686 176.117 -0.708 0.000 1.125 125 I CA 1.468 62.043 61.300 -1.208 0.000 1.392 125 I CB -0.524 37.066 38.000 -0.682 0.000 1.065 125 I HN 0.341 nan 8.210 nan 0.000 0.424 126 S N -0.124 115.372 115.700 -0.339 0.000 2.561 126 S HA -0.093 4.375 4.470 -0.003 0.000 0.225 126 S C 1.697 176.250 174.600 -0.078 0.000 0.977 126 S CA 0.426 58.530 58.200 -0.160 0.000 0.926 126 S CB -0.126 63.028 63.200 -0.076 0.000 0.769 126 S HN 0.524 nan 8.310 nan 0.000 0.533 127 Q N -0.345 119.417 119.800 -0.064 0.000 2.398 127 Q HA 0.209 4.547 4.340 -0.003 0.000 0.204 127 Q C -0.377 175.746 176.000 0.206 0.000 0.932 127 Q CA -0.018 55.827 55.803 0.070 0.000 0.916 127 Q CB 0.039 28.835 28.738 0.097 0.000 1.024 127 Q HN 0.513 nan 8.270 nan 0.000 0.504 128 F N 1.499 121.417 119.950 -0.054 0.000 2.589 128 F HA 0.064 4.590 4.527 -0.003 0.000 0.352 128 F C 0.920 176.660 175.800 -0.100 0.000 1.168 128 F CA -1.102 56.859 58.000 -0.065 0.000 1.353 128 F CB -0.035 38.931 39.000 -0.056 0.000 1.116 128 F HN -0.064 nan 8.300 nan 0.000 0.608 129 A N 1.668 124.507 122.820 0.032 0.000 2.401 129 A HA 0.368 4.686 4.320 -0.003 0.000 0.259 129 A C -0.159 177.344 177.584 -0.135 0.000 1.103 129 A CA -0.429 51.498 52.037 -0.182 0.000 0.789 129 A CB -0.794 18.050 19.000 -0.259 0.000 1.035 129 A HN 0.956 nan 8.150 nan 0.000 0.491 130 H N -0.433 118.644 119.070 0.012 0.000 2.692 130 H HA -0.160 4.394 4.556 -0.003 0.000 0.316 130 H C 0.166 175.497 175.328 0.005 0.000 1.176 130 H CA 0.993 57.037 56.048 -0.007 0.000 1.142 130 H CB -1.401 28.359 29.762 -0.003 0.000 1.475 130 H HN 0.811 nan 8.280 nan 0.000 0.423 131 K N 1.085 121.505 120.400 0.034 0.000 2.436 131 K HA 0.198 4.517 4.320 -0.003 0.000 0.275 131 K C -2.135 174.390 176.600 -0.125 0.000 0.999 131 K CA -1.247 55.039 56.287 -0.003 0.000 0.980 131 K CB 0.644 33.103 32.500 -0.069 0.000 0.919 131 K HN 0.087 nan 8.250 nan 0.000 0.484 132 P HA 0.010 nan 4.420 nan 0.000 0.271 132 P C -0.608 176.519 177.300 -0.288 0.000 1.233 132 P CA -0.208 62.788 63.100 -0.173 0.000 0.789 132 P CB 0.301 31.943 31.700 -0.096 0.000 0.951 133 F N 0.218 120.081 119.950 -0.144 0.000 2.459 133 F HA 0.243 4.768 4.527 -0.003 0.000 0.346 133 F C 1.128 176.772 175.800 -0.261 0.000 1.128 133 F CA 0.355 58.243 58.000 -0.186 0.000 1.268 133 F CB 0.013 38.809 39.000 -0.340 0.000 1.161 133 F HN 0.058 nan 8.300 nan 0.000 0.583 134 I N 2.421 122.974 120.570 -0.027 0.000 2.465 134 I HA 0.457 4.626 4.170 -0.003 0.000 0.291 134 I C -1.213 174.782 176.117 -0.204 0.000 1.014 134 I CA -0.705 60.457 61.300 -0.231 0.000 1.093 134 I CB 1.928 39.763 38.000 -0.275 0.000 1.267 134 I HN 0.136 nan 8.210 nan 0.000 0.431 135 V N 6.533 126.240 119.914 -0.346 0.000 2.482 135 V HA 0.385 4.503 4.120 -0.003 0.000 0.295 135 V C -0.643 175.327 176.094 -0.207 0.000 1.026 135 V CA -0.584 61.632 62.300 -0.141 0.000 0.856 135 V CB 1.504 33.333 31.823 0.011 0.000 1.001 135 V HN 0.359 nan 8.190 nan 0.000 0.424 136 F N 5.141 125.062 119.950 -0.049 0.000 2.396 136 F HA 0.604 5.129 4.527 -0.003 0.000 0.343 136 F C 0.346 176.023 175.800 -0.206 0.000 1.104 136 F CA -0.391 57.492 58.000 -0.195 0.000 1.161 136 F CB 1.091 39.805 39.000 -0.477 0.000 1.146 136 F HN 0.256 nan 8.300 nan 0.000 0.522 137 I N 2.785 123.380 120.570 0.042 0.000 2.476 137 I HA 0.379 4.548 4.170 -0.003 0.000 0.281 137 I C -0.372 175.749 176.117 0.006 0.000 1.040 137 I CA -0.181 61.131 61.300 0.021 0.000 1.094 137 I CB 1.955 39.985 38.000 0.051 0.000 1.219 137 I HN 0.557 nan 8.210 nan 0.000 0.450 138 T N 2.987 117.516 114.554 -0.042 0.000 2.885 138 T HA 0.557 4.905 4.350 -0.003 0.000 0.322 138 T C 0.422 175.086 174.700 -0.061 0.000 1.387 138 T CA 0.120 62.172 62.100 -0.081 0.000 1.041 138 T CB 1.763 70.579 68.868 -0.088 0.000 1.287 138 T HN 0.525 nan 8.240 nan 0.000 0.491 139 A N 2.252 124.946 122.820 -0.210 0.000 2.119 139 A HA 0.260 4.578 4.320 -0.003 0.000 0.216 139 A C 0.538 178.182 177.584 0.099 0.000 1.152 139 A CA -0.108 51.813 52.037 -0.193 0.000 0.708 139 A CB -0.302 18.401 19.000 -0.496 0.000 0.805 139 A HN 0.775 nan 8.150 nan 0.000 0.460 140 W N 0.914 122.288 121.300 0.122 0.000 2.322 140 W HA 0.277 4.935 4.660 -0.003 0.000 0.307 140 W C 0.744 177.399 176.519 0.226 0.000 1.220 140 W CA -1.371 56.071 57.345 0.161 0.000 1.210 140 W CB 0.898 30.494 29.460 0.226 0.000 1.223 140 W HN 0.072 nan 8.180 nan 0.000 0.511 141 K N 2.009 122.658 120.400 0.415 0.000 2.314 141 K HA -0.076 4.242 4.320 -0.003 0.000 0.198 141 K C 1.345 177.965 176.600 0.034 0.000 1.045 141 K CA 0.656 57.085 56.287 0.237 0.000 0.988 141 K CB -0.086 32.499 32.500 0.142 0.000 0.783 141 K HN 0.551 nan 8.250 nan 0.000 0.484 142 E N 1.051 121.190 120.200 -0.102 0.000 2.418 142 E HA -0.130 4.218 4.350 -0.003 0.000 0.197 142 E C 0.791 177.087 176.600 -0.507 0.000 1.026 142 E CA 0.792 56.973 56.400 -0.366 0.000 0.862 142 E CB -0.343 29.068 29.700 -0.481 0.000 0.799 142 E HN 0.463 nan 8.360 nan 0.000 0.518 143 H N -0.078 118.999 119.070 0.010 0.000 2.549 143 H HA 0.424 4.978 4.556 -0.003 0.000 0.279 143 H C 1.528 176.712 175.328 -0.241 0.000 1.018 143 H CA 0.465 56.479 56.048 -0.057 0.000 1.175 143 H CB 0.510 30.273 29.762 0.003 0.000 1.485 143 H HN 0.243 nan 8.280 nan 0.000 0.543 144 A N 0.833 123.361 122.820 -0.486 0.000 1.968 144 A HA -0.052 4.266 4.320 -0.003 0.000 0.217 144 A C 2.497 179.990 177.584 -0.151 0.000 1.169 144 A CA 0.737 52.325 52.037 -0.748 0.000 0.638 144 A CB -0.513 17.932 19.000 -0.925 0.000 0.812 144 A HN 0.172 nan 8.150 nan 0.000 0.446 145 V N 0.132 120.021 119.914 -0.042 0.000 2.332 145 V HA -0.305 3.813 4.120 -0.003 0.000 0.248 145 V C 2.418 178.575 176.094 0.105 0.000 1.055 145 V CA 2.465 64.810 62.300 0.075 0.000 1.038 145 V CB -0.840 30.984 31.823 0.001 0.000 0.651 145 V HN 0.645 nan 8.190 nan 0.000 0.450 146 E N 0.165 120.400 120.200 0.057 0.000 2.077 146 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 146 E C 2.297 178.967 176.600 0.116 0.000 0.989 146 E CA 1.375 57.825 56.400 0.083 0.000 0.800 146 E CB -0.433 29.316 29.700 0.082 0.000 0.746 146 E HN 0.605 nan 8.360 nan 0.000 0.452 147 A N 0.344 123.209 122.820 0.075 0.000 1.902 147 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 147 A C 1.879 179.542 177.584 0.132 0.000 1.181 147 A CA 1.124 53.267 52.037 0.177 0.000 0.623 147 A CB -0.727 18.392 19.000 0.198 0.000 0.818 147 A HN 0.203 nan 8.150 nan 0.000 0.443 148 F N 0.208 120.202 119.950 0.072 0.000 2.134 148 F HA -0.139 4.386 4.527 -0.003 0.000 0.299 148 F C 2.420 178.253 175.800 0.055 0.000 1.097 148 F CA 1.914 59.946 58.000 0.052 0.000 1.264 148 F CB -0.427 38.574 39.000 0.002 0.000 1.001 148 F HN 0.324 nan 8.300 nan 0.000 0.479 149 E N 0.020 120.357 120.200 0.230 0.000 2.051 149 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 149 E C 1.966 178.641 176.600 0.125 0.000 0.991 149 E CA 1.561 58.047 56.400 0.144 0.000 0.799 149 E CB -0.353 29.408 29.700 0.102 0.000 0.748 149 E HN 0.429 nan 8.360 nan 0.000 0.449 150 L N -0.900 120.404 121.223 0.135 0.000 2.599 150 L HA 0.195 4.534 4.340 -0.003 0.000 0.230 150 L C -0.147 176.788 176.870 0.108 0.000 1.141 150 L CA 0.524 55.431 54.840 0.112 0.000 0.877 150 L CB -0.322 41.813 42.059 0.125 0.000 1.009 150 L HN -0.035 nan 8.230 nan 0.000 0.447 151 E N -0.617 119.660 120.200 0.130 0.000 2.358 151 E HA -0.178 4.170 4.350 -0.003 0.000 0.246 151 E C 0.387 177.055 176.600 0.114 0.000 1.127 151 E CA 0.207 56.677 56.400 0.117 0.000 0.726 151 E CB -1.708 28.054 29.700 0.103 0.000 1.272 151 E HN 0.747 nan 8.360 nan 0.000 0.390 152 A N 0.033 122.927 122.820 0.123 0.000 2.466 152 A HA 0.241 4.559 4.320 -0.003 0.000 0.238 152 A C 0.675 178.341 177.584 0.136 0.000 1.074 152 A CA 0.360 52.485 52.037 0.147 0.000 0.774 152 A CB 0.151 19.321 19.000 0.283 0.000 1.015 152 A HN 0.394 nan 8.150 nan 0.000 0.498 153 F N 0.187 120.164 119.950 0.045 0.000 2.163 153 F HA 0.070 4.595 4.527 -0.003 0.000 0.297 153 F C 0.651 176.461 175.800 0.017 0.000 1.094 153 F CA 2.031 60.065 58.000 0.056 0.000 1.290 153 F CB 0.307 39.350 39.000 0.072 0.000 1.017 153 F HN 0.642 nan 8.300 nan 0.000 0.483 154 D N -2.740 117.714 120.400 0.091 0.000 2.639 154 D HA 0.189 4.827 4.640 -0.003 0.000 0.271 154 D C -2.093 174.337 176.300 0.217 0.000 1.254 154 D CA -0.401 53.624 54.000 0.042 0.000 0.810 154 D CB 1.262 42.098 40.800 0.060 0.000 1.351 154 D HN -0.081 nan 8.370 nan 0.000 0.427 155 Y N 1.292 121.625 120.300 0.056 0.000 2.317 155 Y HA 0.504 5.052 4.550 -0.003 0.000 0.329 155 Y C -1.245 174.713 175.900 0.096 0.000 1.101 155 Y CA -0.551 57.630 58.100 0.134 0.000 1.228 155 Y CB 0.690 39.187 38.460 0.062 0.000 1.123 155 Y HN 0.261 nan 8.280 nan 0.000 0.457 156 I N 6.457 127.099 120.570 0.119 0.000 2.362 156 I HA 0.241 4.409 4.170 -0.003 0.000 0.289 156 I C -0.920 175.269 176.117 0.121 0.000 0.994 156 I CA -0.915 60.455 61.300 0.117 0.000 1.158 156 I CB 1.290 39.304 38.000 0.023 0.000 1.315 156 I HN 0.412 nan 8.210 nan 0.000 0.451 157 L N 7.651 128.986 121.223 0.187 0.000 2.380 157 L HA 0.252 4.590 4.340 -0.003 0.000 0.273 157 L C 0.187 177.163 176.870 0.175 0.000 1.138 157 L CA 0.257 55.204 54.840 0.179 0.000 0.832 157 L CB 0.244 42.414 42.059 0.186 0.000 1.124 157 L HN 0.448 nan 8.230 nan 0.000 0.454 158 K N 5.709 126.174 120.400 0.110 0.000 2.143 158 K HA 0.402 4.720 4.320 -0.003 0.000 0.272 158 K C -2.168 174.419 176.600 -0.021 0.000 1.001 158 K CA -1.624 54.681 56.287 0.029 0.000 0.915 158 K CB 0.679 33.151 32.500 -0.046 0.000 1.047 158 K HN 0.459 nan 8.250 nan 0.000 0.458 159 P HA -0.011 nan 4.420 nan 0.000 0.268 159 P C -1.288 175.967 177.300 -0.075 0.000 1.205 159 P CA 0.130 63.128 63.100 -0.170 0.000 0.771 159 P CB 0.213 31.829 31.700 -0.139 0.000 0.858 160 Y N -1.334 118.956 120.300 -0.017 0.000 2.549 160 Y HA 0.528 5.077 4.550 -0.002 0.000 0.339 160 Y C 0.166 176.058 175.900 -0.013 0.000 1.053 160 Y CA -1.485 56.610 58.100 -0.008 0.000 1.105 160 Y CB 1.070 39.526 38.460 -0.007 0.000 1.258 160 Y HN 0.258 nan 8.280 nan 0.000 0.478 161 Q N 1.696 121.646 119.800 0.251 0.000 2.299 161 Q HA 0.102 4.440 4.340 -0.003 0.000 0.246 161 Q C 0.515 176.651 176.000 0.227 0.000 0.935 161 Q CA -0.384 55.517 55.803 0.163 0.000 0.887 161 Q CB 1.650 30.439 28.738 0.085 0.000 1.223 161 Q HN 0.892 nan 8.270 nan 0.000 0.439 162 E N 0.744 121.041 120.200 0.161 0.000 2.114 162 E HA -0.257 4.091 4.350 -0.003 0.000 0.199 162 E C 1.919 178.519 176.600 -0.001 0.000 1.008 162 E CA 1.914 58.382 56.400 0.113 0.000 0.810 162 E CB 0.069 29.813 29.700 0.074 0.000 0.739 162 E HN 0.688 nan 8.360 nan 0.000 0.456 163 S N 0.954 116.651 115.700 -0.005 0.000 2.383 163 S HA -0.172 4.297 4.470 -0.003 0.000 0.227 163 S C 1.927 176.502 174.600 -0.042 0.000 1.026 163 S CA 0.994 59.169 58.200 -0.042 0.000 0.981 163 S CB -0.196 62.994 63.200 -0.016 0.000 0.818 163 S HN 0.025 nan 8.310 nan 0.000 0.472 164 R N 1.778 122.269 120.500 -0.016 0.000 2.112 164 R HA -0.074 4.264 4.340 -0.003 0.000 0.242 164 R C 2.043 178.288 176.300 -0.091 0.000 1.137 164 R CA 2.056 58.138 56.100 -0.029 0.000 0.944 164 R CB -1.084 29.221 30.300 0.009 0.000 0.857 164 R HN 0.478 nan 8.270 nan 0.000 0.435 165 I N 0.209 120.673 120.570 -0.178 0.000 2.142 165 I HA -0.231 3.937 4.170 -0.003 0.000 0.240 165 I C 2.398 178.425 176.117 -0.150 0.000 1.078 165 I CA 1.332 62.489 61.300 -0.239 0.000 1.343 165 I CB -1.019 36.762 38.000 -0.365 0.000 1.046 165 I HN 0.180 nan 8.210 nan 0.000 0.405 166 I N 1.163 121.639 120.570 -0.157 0.000 2.163 166 I HA -0.323 3.845 4.170 -0.003 0.000 0.243 166 I C 2.201 178.270 176.117 -0.078 0.000 1.085 166 I CA 1.328 62.529 61.300 -0.165 0.000 1.347 166 I CB -0.506 37.310 38.000 -0.306 0.000 1.044 166 I HN 0.266 nan 8.210 nan 0.000 0.408 167 N N 0.411 119.078 118.700 -0.055 0.000 2.223 167 N HA -0.191 4.547 4.740 -0.003 0.000 0.185 167 N C 1.788 177.310 175.510 0.020 0.000 1.016 167 N CA 1.188 54.230 53.050 -0.013 0.000 0.863 167 N CB -0.375 38.107 38.487 -0.008 0.000 0.983 167 N HN 0.343 nan 8.380 nan 0.000 0.429 168 M N 0.732 120.344 119.600 0.021 0.000 2.156 168 M HA 0.008 4.487 4.480 -0.003 0.000 0.264 168 M C 1.724 178.089 176.300 0.108 0.000 1.067 168 M CA 1.026 56.384 55.300 0.096 0.000 1.131 168 M CB -0.573 32.082 32.600 0.092 0.000 1.368 168 M HN 0.034 nan 8.290 nan 0.000 0.416 169 L N 0.310 121.554 121.223 0.035 0.000 2.042 169 L HA -0.264 4.075 4.340 -0.003 0.000 0.210 169 L C 2.583 179.458 176.870 0.008 0.000 1.076 169 L CA 1.500 56.351 54.840 0.017 0.000 0.749 169 L CB -0.727 41.318 42.059 -0.025 0.000 0.893 169 L HN 0.414 nan 8.230 nan 0.000 0.432 170 Q N -0.261 119.550 119.800 0.018 0.000 2.079 170 Q HA -0.229 4.109 4.340 -0.003 0.000 0.200 170 Q C 2.229 178.254 176.000 0.041 0.000 0.974 170 Q CA 1.278 57.095 55.803 0.024 0.000 0.840 170 Q CB -0.117 28.635 28.738 0.023 0.000 0.898 170 Q HN 0.371 nan 8.270 nan 0.000 0.430 171 K N 0.670 121.119 120.400 0.081 0.000 2.148 171 K HA -0.151 4.168 4.320 -0.003 0.000 0.204 171 K C 2.015 178.690 176.600 0.126 0.000 1.050 171 K CA 0.596 56.970 56.287 0.145 0.000 0.942 171 K CB 0.029 32.647 32.500 0.197 0.000 0.724 171 K HN 0.089 nan 8.250 nan 0.000 0.446 172 L N 1.194 122.410 121.223 -0.012 0.000 2.056 172 L HA -0.094 4.244 4.340 -0.003 0.000 0.207 172 L C 1.921 178.568 176.870 -0.371 0.000 1.078 172 L CA 1.909 56.453 54.840 -0.494 0.000 0.749 172 L CB -0.851 40.946 42.059 -0.437 0.000 0.901 172 L HN 0.095 nan 8.230 nan 0.000 0.433 173 T N -0.887 113.592 114.554 -0.126 0.000 2.746 173 T HA -0.167 4.181 4.350 -0.003 0.000 0.267 173 T C 1.717 176.465 174.700 0.080 0.000 1.039 173 T CA 1.995 64.097 62.100 0.004 0.000 1.142 173 T CB -0.444 68.438 68.868 0.023 0.000 0.866 173 T HN 0.435 nan 8.240 nan 0.000 0.444 174 T N 2.006 116.580 114.554 0.033 0.000 2.708 174 T HA -0.016 4.333 4.350 -0.003 0.000 0.266 174 T C 2.421 177.145 174.700 0.040 0.000 1.037 174 T CA 1.169 63.299 62.100 0.050 0.000 1.146 174 T CB -0.624 68.275 68.868 0.052 0.000 0.865 174 T HN 0.422 nan 8.240 nan 0.000 0.435 175 A N 0.527 123.340 122.820 -0.012 0.000 1.917 175 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 175 A C 2.059 179.678 177.584 0.057 0.000 1.182 175 A CA 1.813 53.841 52.037 -0.016 0.000 0.633 175 A CB -1.184 17.698 19.000 -0.196 0.000 0.819 175 A HN 0.719 nan 8.150 nan 0.000 0.448 176 W N 0.849 122.018 121.300 -0.218 0.000 2.358 176 W HA -0.130 4.528 4.660 -0.002 0.000 0.303 176 W C 2.004 178.556 176.519 0.054 0.000 1.208 176 W CA 1.862 59.218 57.345 0.020 0.000 1.274 176 W CB -0.156 29.276 29.460 -0.048 0.000 1.138 176 W HN 0.496 nan 8.180 nan 0.000 0.515 177 E N -0.190 119.998 120.200 -0.020 0.000 2.047 177 E HA -0.291 4.058 4.350 -0.003 0.000 0.191 177 E C 2.089 178.591 176.600 -0.163 0.000 0.987 177 E CA 1.574 57.857 56.400 -0.195 0.000 0.799 177 E CB -0.563 29.127 29.700 -0.017 0.000 0.752 177 E HN 0.371 nan 8.360 nan 0.000 0.449 178 Q N 0.764 120.533 119.800 -0.051 0.000 2.133 178 Q HA -0.201 4.137 4.340 -0.003 0.000 0.208 178 Q C 1.298 177.275 176.000 -0.039 0.000 0.991 178 Q CA 1.361 57.152 55.803 -0.020 0.000 0.867 178 Q CB -0.002 28.757 28.738 0.035 0.000 0.911 178 Q HN 0.231 nan 8.270 nan 0.000 0.417 179 Q N 0.000 119.776 119.800 -0.040 0.000 2.315 179 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 179 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 179 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 179 Q HN 0.000 nan 8.270 nan 0.000 0.481