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 2vmb_1_A DATA FIRST_RESID 56 DATA SEQUENCE GFAFKRGIST PDLALITRQL ATLVQSGMPL EECLRAVAEQ SEKPRIRTML DATA SEQUENCE VAVRAKVTEG YTLSDSLGDY PHVFDELFRS MVAAGEKSGH LDSVLERLAD DATA SEQUENCE YAENRQKMRS KLQQASENLY F 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 56 G C 0.000 174.706 174.900 -0.323 0.000 0.946 56 G CA 0.000 44.871 45.100 -0.381 0.000 0.502 57 F N 1.968 121.921 119.950 0.005 0.000 2.422 57 F HA 0.860 5.387 4.527 0.000 0.000 0.333 57 F C 0.739 176.554 175.800 0.025 0.000 1.095 57 F CA -0.581 57.427 58.000 0.013 0.000 1.038 57 F CB 2.022 41.028 39.000 0.009 0.000 1.156 57 F HN 0.607 nan 8.300 nan 0.000 0.483 58 A N 2.988 125.961 122.820 0.255 0.000 2.454 58 A HA 0.852 5.172 4.320 -0.000 0.000 0.302 58 A C -2.022 175.688 177.584 0.210 0.000 1.079 58 A CA -0.644 51.487 52.037 0.156 0.000 0.731 58 A CB 1.563 20.602 19.000 0.066 0.000 1.299 58 A HN 0.711 nan 8.150 nan 0.000 0.413 59 F N 0.793 120.728 119.950 -0.026 0.000 2.623 59 F HA 0.599 5.126 4.527 -0.000 0.000 0.323 59 F C -0.954 174.794 175.800 -0.088 0.000 1.158 59 F CA -0.300 57.668 58.000 -0.053 0.000 1.030 59 F CB 1.517 40.496 39.000 -0.035 0.000 1.280 59 F HN 0.578 nan 8.300 nan 0.000 0.474 60 K N 5.311 125.176 120.400 -0.892 0.000 2.435 60 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 60 K C -1.046 175.010 176.600 -0.907 0.000 0.954 60 K CA -1.168 54.641 56.287 -0.796 0.000 0.820 60 K CB 2.860 34.887 32.500 -0.790 0.000 1.292 60 K HN 0.579 nan 8.250 nan 0.000 0.436 61 R N 0.100 120.305 120.500 -0.492 0.000 2.758 61 R HA 0.435 4.775 4.340 -0.000 0.000 0.265 61 R C 0.383 176.668 176.300 -0.025 0.000 1.016 61 R CA -0.786 55.151 56.100 -0.272 0.000 1.040 61 R CB 1.563 31.764 30.300 -0.166 0.000 1.152 61 R HN 0.830 nan 8.270 nan 0.000 0.503 62 G N 1.006 109.778 108.800 -0.046 0.000 2.489 62 G HA2 0.343 4.303 3.960 -0.000 0.000 0.271 62 G HA3 0.343 4.303 3.960 -0.000 0.000 0.271 62 G C 0.213 175.040 174.900 -0.122 0.000 1.427 62 G CA -0.630 44.407 45.100 -0.104 0.000 1.057 62 G HN 0.605 nan 8.290 nan 0.000 0.532 63 I N -2.194 118.264 120.570 -0.187 0.000 2.947 63 I HA 0.647 4.817 4.170 -0.000 0.000 0.314 63 I C 0.521 176.569 176.117 -0.115 0.000 1.028 63 I CA -0.861 60.346 61.300 -0.154 0.000 1.077 63 I CB 1.985 39.862 38.000 -0.204 0.000 1.274 63 I HN 0.539 nan 8.210 nan 0.000 0.485 64 S N 1.018 116.668 115.700 -0.084 0.000 2.584 64 S HA 0.056 4.526 4.470 -0.000 0.000 0.270 64 S C 1.304 175.866 174.600 -0.062 0.000 1.346 64 S CA 0.126 58.291 58.200 -0.059 0.000 1.018 64 S CB 1.045 64.220 63.200 -0.042 0.000 0.899 64 S HN 0.924 nan 8.310 nan 0.000 0.542 65 T N -0.959 113.566 114.554 -0.047 0.000 2.746 65 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 65 T C -1.044 173.636 174.700 -0.033 0.000 1.039 65 T CA 1.216 63.291 62.100 -0.042 0.000 1.142 65 T CB -1.965 66.879 68.868 -0.040 0.000 0.866 65 T HN 0.563 nan 8.240 nan 0.000 0.444 66 P HA 0.042 nan 4.420 nan 0.000 0.219 66 P C 1.051 178.340 177.300 -0.019 0.000 1.150 66 P CA 1.050 64.138 63.100 -0.019 0.000 0.814 66 P CB -0.152 31.538 31.700 -0.017 0.000 0.787 67 D N -0.743 119.638 120.400 -0.033 0.000 2.117 67 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 67 D C 1.841 178.118 176.300 -0.038 0.000 0.987 67 D CA 0.902 54.878 54.000 -0.040 0.000 0.829 67 D CB -0.786 39.976 40.800 -0.063 0.000 0.961 67 D HN 0.061 nan 8.370 nan 0.000 0.460 68 L N 0.839 122.031 121.223 -0.052 0.000 2.056 68 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 68 L C 2.091 178.996 176.870 0.058 0.000 1.078 68 L CA 1.551 56.373 54.840 -0.030 0.000 0.749 68 L CB -0.739 41.279 42.059 -0.068 0.000 0.901 68 L HN -0.038 nan 8.230 nan 0.000 0.433 69 A N -0.577 122.267 122.820 0.041 0.000 1.908 69 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 69 A C 2.234 179.852 177.584 0.057 0.000 1.181 69 A CA 1.988 54.059 52.037 0.057 0.000 0.627 69 A CB -1.027 17.986 19.000 0.021 0.000 0.818 69 A HN 0.469 nan 8.150 nan 0.000 0.445 70 L N 0.766 122.009 121.223 0.034 0.000 1.976 70 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 70 L C 2.431 179.329 176.870 0.047 0.000 1.071 70 L CA 2.406 57.265 54.840 0.031 0.000 0.746 70 L CB -0.613 41.454 42.059 0.014 0.000 0.890 70 L HN 0.606 nan 8.230 nan 0.000 0.432 71 I N -4.042 116.560 120.570 0.053 0.000 2.361 71 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 71 I C 1.990 178.176 176.117 0.114 0.000 1.133 71 I CA 1.787 63.130 61.300 0.071 0.000 1.413 71 I CB -1.177 36.864 38.000 0.068 0.000 1.073 71 I HN 0.170 nan 8.210 nan 0.000 0.424 72 T N 0.873 115.523 114.554 0.160 0.000 2.777 72 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 72 T C 1.937 176.711 174.700 0.124 0.000 1.040 72 T CA 1.742 63.966 62.100 0.208 0.000 1.141 72 T CB -0.281 68.782 68.868 0.325 0.000 0.868 72 T HN 0.316 nan 8.240 nan 0.000 0.444 73 R N 1.574 122.130 120.500 0.094 0.000 2.073 73 R HA -0.013 4.327 4.340 -0.000 0.000 0.234 73 R C 2.349 178.679 176.300 0.049 0.000 1.134 73 R CA 1.669 57.806 56.100 0.062 0.000 0.952 73 R CB -0.661 29.667 30.300 0.047 0.000 0.850 73 R HN 0.450 nan 8.270 nan 0.000 0.433 74 Q N -0.359 119.470 119.800 0.048 0.000 2.061 74 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 74 Q C 2.009 178.031 176.000 0.036 0.000 0.984 74 Q CA 1.661 57.486 55.803 0.036 0.000 0.846 74 Q CB -0.292 28.465 28.738 0.032 0.000 0.902 74 Q HN 0.251 nan 8.270 nan 0.000 0.421 75 L N 0.605 121.857 121.223 0.049 0.000 2.046 75 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 75 L C 2.174 179.064 176.870 0.034 0.000 1.077 75 L CA 2.019 56.884 54.840 0.042 0.000 0.747 75 L CB -0.814 41.279 42.059 0.057 0.000 0.896 75 L HN 0.134 nan 8.230 nan 0.000 0.432 76 A N -1.590 121.254 122.820 0.040 0.000 1.908 76 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 76 A C 2.258 179.854 177.584 0.021 0.000 1.181 76 A CA 2.369 54.422 52.037 0.027 0.000 0.627 76 A CB -1.240 17.778 19.000 0.030 0.000 0.818 76 A HN 0.512 nan 8.150 nan 0.000 0.445 77 T N 0.500 115.068 114.554 0.023 0.000 2.684 77 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 77 T C 1.826 176.535 174.700 0.014 0.000 1.036 77 T CA 1.623 63.734 62.100 0.018 0.000 1.148 77 T CB -0.403 68.476 68.868 0.018 0.000 0.863 77 T HN 0.369 nan 8.240 nan 0.000 0.436 78 L N 0.506 121.738 121.223 0.015 0.000 2.027 78 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 78 L C 2.695 179.570 176.870 0.009 0.000 1.074 78 L CA 0.815 55.662 54.840 0.011 0.000 0.745 78 L CB -0.595 41.471 42.059 0.012 0.000 0.898 78 L HN 0.128 nan 8.230 nan 0.000 0.433 79 V N -0.608 119.311 119.914 0.009 0.000 2.358 79 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 79 V C 2.379 178.476 176.094 0.004 0.000 1.047 79 V CA 1.589 63.892 62.300 0.005 0.000 1.035 79 V CB -0.498 31.327 31.823 0.004 0.000 0.658 79 V HN 0.479 nan 8.190 nan 0.000 0.452 80 Q N 0.257 120.061 119.800 0.008 0.000 2.224 80 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 80 Q C 2.296 178.300 176.000 0.006 0.000 0.970 80 Q CA 1.632 57.440 55.803 0.008 0.000 0.865 80 Q CB -0.191 28.553 28.738 0.011 0.000 0.922 80 Q HN 0.793 nan 8.270 nan 0.000 0.445 81 S N -1.383 114.321 115.700 0.006 0.000 2.561 81 S HA 0.107 4.577 4.470 -0.000 0.000 0.225 81 S C 1.342 175.944 174.600 0.003 0.000 0.977 81 S CA 0.520 58.723 58.200 0.005 0.000 0.926 81 S CB 0.398 63.601 63.200 0.006 0.000 0.769 81 S HN 0.492 nan 8.310 nan 0.000 0.533 82 G N 0.818 109.618 108.800 0.001 0.000 2.144 82 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 82 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 82 G C -0.157 174.742 174.900 -0.002 0.000 0.988 82 G CA 0.115 45.214 45.100 -0.002 0.000 0.659 82 G HN 0.654 nan 8.290 nan 0.000 0.522 83 M N 1.349 120.949 119.600 0.000 0.000 2.250 83 M HA 0.572 5.052 4.480 -0.000 0.000 0.344 83 M C -1.970 174.330 176.300 -0.001 0.000 1.150 83 M CA -1.707 53.593 55.300 0.000 0.000 1.147 83 M CB 0.837 33.439 32.600 0.003 0.000 1.498 83 M HN -0.038 nan 8.290 nan 0.000 0.461 84 P HA -0.019 nan 4.420 nan 0.000 0.269 84 P C 0.215 177.516 177.300 0.001 0.000 1.209 84 P CA -0.326 62.773 63.100 -0.001 0.000 0.776 84 P CB 0.465 32.165 31.700 -0.001 0.000 0.876 85 L N 3.374 124.597 121.223 -0.000 0.000 2.042 85 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 85 L C 1.991 178.864 176.870 0.005 0.000 1.076 85 L CA 2.237 57.078 54.840 0.001 0.000 0.749 85 L CB -1.320 40.740 42.059 0.000 0.000 0.893 85 L HN 0.437 nan 8.230 nan 0.000 0.432 86 E N -0.631 119.573 120.200 0.007 0.000 2.118 86 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 86 E C 1.832 178.436 176.600 0.008 0.000 0.992 86 E CA 1.906 58.312 56.400 0.010 0.000 0.804 86 E CB -0.825 28.883 29.700 0.013 0.000 0.741 86 E HN 0.656 nan 8.360 nan 0.000 0.458 87 E N 0.176 120.380 120.200 0.006 0.000 2.106 87 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 87 E C 2.150 178.754 176.600 0.006 0.000 0.984 87 E CA 1.194 57.598 56.400 0.006 0.000 0.806 87 E CB -0.295 29.408 29.700 0.005 0.000 0.750 87 E HN 0.362 nan 8.360 nan 0.000 0.458 88 C N 0.965 120.269 119.300 0.006 0.000 2.429 88 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 88 C C 2.639 177.634 174.990 0.008 0.000 1.262 88 C CA 0.443 59.466 59.018 0.008 0.000 1.733 88 C CB -0.977 26.767 27.740 0.008 0.000 2.010 88 C HN 0.378 nan 8.230 nan 0.000 0.483 89 L N 0.461 121.687 121.223 0.006 0.000 2.083 89 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 89 L C 2.908 179.781 176.870 0.005 0.000 1.083 89 L CA 1.428 56.271 54.840 0.005 0.000 0.752 89 L CB -0.683 41.377 42.059 0.002 0.000 0.899 89 L HN 0.370 nan 8.230 nan 0.000 0.433 90 R N 0.384 120.888 120.500 0.006 0.000 2.075 90 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 90 R C 2.325 178.628 176.300 0.005 0.000 1.126 90 R CA 1.419 57.522 56.100 0.006 0.000 0.963 90 R CB -0.216 30.088 30.300 0.007 0.000 0.858 90 R HN 0.323 nan 8.270 nan 0.000 0.435 91 A N 0.394 123.217 122.820 0.006 0.000 1.902 91 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 91 A C 2.262 179.850 177.584 0.007 0.000 1.181 91 A CA 1.617 53.658 52.037 0.006 0.000 0.623 91 A CB -0.537 18.467 19.000 0.007 0.000 0.818 91 A HN 0.231 nan 8.150 nan 0.000 0.443 92 V N -0.125 119.794 119.914 0.008 0.000 2.343 92 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 92 V C 3.038 179.134 176.094 0.004 0.000 1.051 92 V CA 1.861 64.167 62.300 0.010 0.000 1.036 92 V CB -1.309 30.525 31.823 0.017 0.000 0.654 92 V HN 0.618 nan 8.190 nan 0.000 0.451 93 A N -0.175 122.645 122.820 0.000 0.000 1.858 93 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 93 A C 2.170 179.752 177.584 -0.003 0.000 1.190 93 A CA 1.941 53.975 52.037 -0.005 0.000 0.617 93 A CB -0.513 18.483 19.000 -0.006 0.000 0.827 93 A HN 0.607 nan 8.150 nan 0.000 0.443 94 E N -0.559 119.641 120.200 0.000 0.000 2.274 94 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 94 E C 1.792 178.392 176.600 0.001 0.000 0.996 94 E CA 0.884 57.285 56.400 0.001 0.000 0.840 94 E CB -0.076 29.625 29.700 0.003 0.000 0.772 94 E HN 0.727 nan 8.360 nan 0.000 0.491 95 Q N 0.144 119.945 119.800 0.001 0.000 2.360 95 Q HA 0.095 4.435 4.340 -0.000 0.000 0.202 95 Q C 0.396 176.396 176.000 -0.000 0.000 0.915 95 Q CA -0.183 55.621 55.803 0.002 0.000 0.943 95 Q CB 0.798 29.538 28.738 0.004 0.000 1.064 95 Q HN -0.089 nan 8.270 nan 0.000 0.511 96 S N 0.575 116.273 115.700 -0.003 0.000 2.548 96 S HA 0.046 4.516 4.470 -0.000 0.000 0.277 96 S C 0.631 175.226 174.600 -0.008 0.000 1.315 96 S CA -0.309 57.887 58.200 -0.007 0.000 1.050 96 S CB 0.794 63.986 63.200 -0.013 0.000 0.918 96 S HN 0.220 nan 8.310 nan 0.000 0.497 97 E N 2.342 122.537 120.200 -0.009 0.000 2.489 97 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 97 E C -0.202 176.391 176.600 -0.011 0.000 1.057 97 E CA 0.436 56.831 56.400 -0.008 0.000 0.866 97 E CB 0.276 29.972 29.700 -0.008 0.000 0.916 97 E HN 0.392 nan 8.360 nan 0.000 0.500 98 K N 0.999 121.389 120.400 -0.016 0.000 2.449 98 K HA 0.194 4.514 4.320 -0.000 0.000 0.257 98 K C -2.268 174.320 176.600 -0.021 0.000 0.989 98 K CA -1.911 54.364 56.287 -0.020 0.000 0.916 98 K CB 1.770 34.252 32.500 -0.029 0.000 1.136 98 K HN -0.207 nan 8.250 nan 0.000 0.439 99 P HA -0.205 nan 4.420 nan 0.000 0.216 99 P C 1.308 178.598 177.300 -0.017 0.000 1.154 99 P CA 1.304 64.397 63.100 -0.012 0.000 0.865 99 P CB 0.264 31.961 31.700 -0.006 0.000 0.789 100 R N -0.354 120.134 120.500 -0.021 0.000 2.081 100 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 100 R C 2.245 178.510 176.300 -0.058 0.000 1.131 100 R CA 1.353 57.438 56.100 -0.026 0.000 0.960 100 R CB -0.732 29.554 30.300 -0.024 0.000 0.856 100 R HN 0.144 nan 8.270 nan 0.000 0.436 101 I N -0.073 120.457 120.570 -0.067 0.000 2.252 101 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 101 I C 2.704 178.776 176.117 -0.074 0.000 1.102 101 I CA 1.003 62.250 61.300 -0.090 0.000 1.385 101 I CB -0.303 37.654 38.000 -0.071 0.000 1.064 101 I HN 0.231 nan 8.210 nan 0.000 0.414 102 R N 0.543 121.016 120.500 -0.045 0.000 2.097 102 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 102 R C 2.350 178.631 176.300 -0.031 0.000 1.135 102 R CA 2.509 58.591 56.100 -0.030 0.000 0.934 102 R CB -0.406 29.884 30.300 -0.017 0.000 0.846 102 R HN 0.272 nan 8.270 nan 0.000 0.431 103 T N 1.107 115.646 114.554 -0.025 0.000 2.684 103 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 103 T C 1.692 176.378 174.700 -0.024 0.000 1.036 103 T CA 1.783 63.880 62.100 -0.006 0.000 1.148 103 T CB -0.215 68.663 68.868 0.016 0.000 0.863 103 T HN 0.330 nan 8.240 nan 0.000 0.436 104 M N 0.484 120.013 119.600 -0.119 0.000 2.080 104 M HA -0.057 4.423 4.480 -0.000 0.000 0.260 104 M C 1.972 178.131 176.300 -0.234 0.000 1.068 104 M CA 1.705 56.791 55.300 -0.356 0.000 1.109 104 M CB -0.269 31.963 32.600 -0.613 0.000 1.342 104 M HN 0.211 nan 8.290 nan 0.000 0.405 105 L N -0.581 120.562 121.223 -0.133 0.000 2.156 105 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 105 L C 2.323 179.179 176.870 -0.023 0.000 1.095 105 L CA 0.503 55.303 54.840 -0.066 0.000 0.770 105 L CB -0.616 41.420 42.059 -0.038 0.000 0.914 105 L HN 0.207 nan 8.230 nan 0.000 0.439 106 V N 0.298 120.205 119.914 -0.011 0.000 2.343 106 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 106 V C 2.776 178.891 176.094 0.034 0.000 1.051 106 V CA 1.925 64.233 62.300 0.013 0.000 1.036 106 V CB -0.886 30.947 31.823 0.015 0.000 0.654 106 V HN 0.484 nan 8.190 nan 0.000 0.451 107 A N -0.255 122.599 122.820 0.056 0.000 1.873 107 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 107 A C 2.402 180.057 177.584 0.117 0.000 1.186 107 A CA 1.987 54.093 52.037 0.115 0.000 0.616 107 A CB -0.748 18.393 19.000 0.236 0.000 0.823 107 A HN 0.313 nan 8.150 nan 0.000 0.442 108 V N 0.258 120.232 119.914 0.099 0.000 2.287 108 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 108 V C 2.684 178.803 176.094 0.041 0.000 1.053 108 V CA 2.461 64.801 62.300 0.066 0.000 1.027 108 V CB -0.837 30.984 31.823 -0.003 0.000 0.646 108 V HN 0.681 nan 8.190 nan 0.000 0.447 109 R N 0.072 120.589 120.500 0.029 0.000 2.091 109 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 109 R C 2.311 178.639 176.300 0.045 0.000 1.136 109 R CA 1.697 57.815 56.100 0.030 0.000 0.959 109 R CB -0.462 29.850 30.300 0.020 0.000 0.856 109 R HN 0.495 nan 8.270 nan 0.000 0.437 110 A N 1.463 124.313 122.820 0.050 0.000 1.883 110 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 110 A C 1.934 179.567 177.584 0.081 0.000 1.186 110 A CA 1.527 53.598 52.037 0.057 0.000 0.624 110 A CB -0.345 18.686 19.000 0.051 0.000 0.822 110 A HN 0.204 nan 8.150 nan 0.000 0.444 111 K N -0.229 120.217 120.400 0.078 0.000 2.097 111 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 111 K C 1.984 178.713 176.600 0.216 0.000 1.049 111 K CA 1.289 57.648 56.287 0.120 0.000 0.933 111 K CB -0.960 31.524 32.500 -0.026 0.000 0.717 111 K HN 0.372 nan 8.250 nan 0.000 0.442 112 V N 1.821 121.811 119.914 0.126 0.000 2.343 112 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 112 V C 2.646 178.790 176.094 0.082 0.000 1.051 112 V CA 2.373 64.735 62.300 0.103 0.000 1.036 112 V CB -1.124 30.732 31.823 0.055 0.000 0.654 112 V HN 0.523 nan 8.190 nan 0.000 0.451 113 T N -2.086 112.511 114.554 0.072 0.000 2.867 113 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 113 T C 1.464 176.198 174.700 0.057 0.000 1.057 113 T CA 1.091 63.221 62.100 0.051 0.000 1.136 113 T CB -0.304 68.590 68.868 0.042 0.000 0.874 113 T HN 0.427 nan 8.240 nan 0.000 0.466 114 E N 1.272 121.536 120.200 0.107 0.000 2.512 114 E HA 0.198 4.548 4.350 -0.000 0.000 0.195 114 E C 1.635 178.231 176.600 -0.006 0.000 1.083 114 E CA 0.592 57.056 56.400 0.107 0.000 0.873 114 E CB -0.341 29.500 29.700 0.235 0.000 0.897 114 E HN 0.814 nan 8.360 nan 0.000 0.514 115 G N 0.580 109.372 108.800 -0.013 0.000 2.176 115 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.232 115 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.232 115 G C -0.042 174.764 174.900 -0.157 0.000 0.986 115 G CA -0.142 44.889 45.100 -0.115 0.000 0.643 115 G HN 0.252 nan 8.290 nan 0.000 0.522 116 Y N 2.247 122.548 120.300 0.002 0.000 2.336 116 Y HA 0.455 5.005 4.550 0.000 0.000 0.331 116 Y C 1.723 177.622 175.900 -0.002 0.000 1.211 116 Y CA 0.414 58.516 58.100 0.002 0.000 1.346 116 Y CB 0.691 39.155 38.460 0.007 0.000 1.271 116 Y HN 0.283 nan 8.280 nan 0.000 0.538 117 T N 0.180 114.819 114.554 0.141 0.000 2.856 117 T HA 0.008 4.358 4.350 -0.000 0.000 0.306 117 T C 1.070 175.812 174.700 0.070 0.000 1.062 117 T CA -0.734 61.411 62.100 0.075 0.000 1.083 117 T CB 0.676 69.573 68.868 0.049 0.000 0.984 117 T HN 0.657 nan 8.240 nan 0.000 0.542 118 L N 2.148 123.390 121.223 0.030 0.000 2.012 118 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 118 L C 2.819 179.683 176.870 -0.010 0.000 1.073 118 L CA 2.647 57.488 54.840 0.002 0.000 0.748 118 L CB -1.436 40.614 42.059 -0.016 0.000 0.891 118 L HN 1.002 nan 8.230 nan 0.000 0.431 119 S N -1.446 114.257 115.700 0.006 0.000 2.370 119 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 119 S C 1.927 176.542 174.600 0.026 0.000 1.033 119 S CA 1.186 59.394 58.200 0.014 0.000 1.011 119 S CB -0.967 62.247 63.200 0.023 0.000 0.852 119 S HN 0.624 nan 8.310 nan 0.000 0.457 120 D N 1.565 121.993 120.400 0.047 0.000 2.117 120 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 120 D C 2.004 178.314 176.300 0.016 0.000 0.987 120 D CA 1.566 55.599 54.000 0.056 0.000 0.829 120 D CB -0.548 40.331 40.800 0.132 0.000 0.961 120 D HN 0.439 nan 8.370 nan 0.000 0.460 121 S N -0.265 115.449 115.700 0.022 0.000 2.368 121 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 121 S C 2.171 176.788 174.600 0.028 0.000 1.030 121 S CA 0.613 58.815 58.200 0.003 0.000 0.999 121 S CB -0.263 62.952 63.200 0.025 0.000 0.844 121 S HN 0.330 nan 8.310 nan 0.000 0.459 122 L N 1.142 122.347 121.223 -0.029 0.000 2.131 122 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 122 L C 2.650 179.591 176.870 0.117 0.000 1.092 122 L CA 1.010 55.805 54.840 -0.074 0.000 0.759 122 L CB -1.054 40.782 42.059 -0.372 0.000 0.903 122 L HN 0.416 nan 8.230 nan 0.000 0.435 123 G N -0.538 108.302 108.800 0.067 0.000 2.527 123 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 123 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 123 G C 1.007 175.920 174.900 0.023 0.000 1.117 123 G CA 0.612 45.750 45.100 0.063 0.000 0.759 123 G HN 0.314 nan 8.290 nan 0.000 0.556 124 D N -0.770 119.625 120.400 -0.008 0.000 2.348 124 D HA 0.006 4.646 4.640 -0.000 0.000 0.216 124 D C -0.008 176.042 176.300 -0.417 0.000 0.970 124 D CA 0.575 54.459 54.000 -0.193 0.000 0.889 124 D CB -0.017 40.640 40.800 -0.239 0.000 0.912 124 D HN 0.480 nan 8.370 nan 0.000 0.524 125 Y N -0.366 119.982 120.300 0.080 0.000 2.495 125 Y HA 0.230 4.780 4.550 -0.000 0.000 0.362 125 Y C -1.623 174.232 175.900 -0.076 0.000 0.956 125 Y CA -1.704 56.379 58.100 -0.028 0.000 1.127 125 Y CB 1.361 39.784 38.460 -0.063 0.000 1.173 125 Y HN -0.062 nan 8.280 nan 0.000 0.639 126 P HA -0.188 nan 4.420 nan 0.000 0.225 126 P C 1.160 178.499 177.300 0.065 0.000 1.156 126 P CA 1.580 64.747 63.100 0.111 0.000 0.787 126 P CB 0.130 31.896 31.700 0.110 0.000 0.802 127 H N -0.891 118.173 119.070 -0.010 0.000 2.521 127 H HA 0.065 4.621 4.556 0.000 0.000 0.286 127 H C 1.380 176.628 175.328 -0.133 0.000 1.034 127 H CA 0.633 56.640 56.048 -0.069 0.000 1.278 127 H CB -1.193 28.503 29.762 -0.111 0.000 1.386 127 H HN 0.016 nan 8.280 nan 0.000 0.567 128 V N -0.184 119.392 119.914 -0.563 0.000 2.690 128 V HA 0.079 4.199 4.120 -0.000 0.000 0.240 128 V C 0.193 175.777 176.094 -0.850 0.000 1.078 128 V CA 0.521 62.362 62.300 -0.765 0.000 1.102 128 V CB -0.142 31.037 31.823 -1.073 0.000 0.800 128 V HN 0.066 nan 8.190 nan 0.000 0.479 129 F N 2.215 122.001 119.950 -0.274 0.000 2.347 129 F HA 0.471 4.998 4.527 -0.000 0.000 0.366 129 F C 0.205 175.944 175.800 -0.102 0.000 1.107 129 F CA -1.880 55.915 58.000 -0.342 0.000 1.058 129 F CB 0.385 39.152 39.000 -0.387 0.000 1.236 129 F HN 0.161 nan 8.300 nan 0.000 0.456 130 D N 1.416 121.876 120.400 0.100 0.000 2.384 130 D HA 0.008 4.648 4.640 -0.000 0.000 0.244 130 D C 0.892 177.293 176.300 0.168 0.000 1.251 130 D CA -0.234 53.839 54.000 0.123 0.000 0.961 130 D CB 0.686 41.550 40.800 0.107 0.000 1.116 130 D HN 0.620 nan 8.370 nan 0.000 0.484 131 E N -1.078 119.194 120.200 0.119 0.000 2.118 131 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 131 E C 1.768 178.427 176.600 0.099 0.000 0.992 131 E CA 0.558 57.019 56.400 0.102 0.000 0.804 131 E CB -0.147 29.595 29.700 0.070 0.000 0.741 131 E HN 0.352 nan 8.360 nan 0.000 0.458 132 L N 0.375 121.653 121.223 0.092 0.000 2.056 132 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 132 L C 2.016 178.914 176.870 0.046 0.000 1.078 132 L CA 1.491 56.354 54.840 0.039 0.000 0.749 132 L CB -0.661 41.397 42.059 -0.002 0.000 0.901 132 L HN 0.056 nan 8.230 nan 0.000 0.433 133 F N 0.474 120.410 119.950 -0.022 0.000 2.069 133 F HA -0.266 4.261 4.527 0.000 0.000 0.298 133 F C 2.593 178.394 175.800 0.002 0.000 1.113 133 F CA 1.830 59.831 58.000 0.001 0.000 1.214 133 F CB -0.119 38.954 39.000 0.122 0.000 0.978 133 F HN 0.016 nan 8.300 nan 0.000 0.474 134 R N -0.335 120.374 120.500 0.348 0.000 2.120 134 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 134 R C 2.324 178.668 176.300 0.074 0.000 1.123 134 R CA 1.409 57.631 56.100 0.204 0.000 0.975 134 R CB -0.601 29.800 30.300 0.168 0.000 0.866 134 R HN 0.249 nan 8.270 nan 0.000 0.446 135 S N 0.946 116.674 115.700 0.047 0.000 2.368 135 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 135 S C 1.795 176.373 174.600 -0.036 0.000 1.030 135 S CA 1.244 59.447 58.200 0.005 0.000 0.999 135 S CB -0.154 63.046 63.200 -0.000 0.000 0.844 135 S HN 0.158 nan 8.310 nan 0.000 0.459 136 M N 1.835 121.385 119.600 -0.083 0.000 2.080 136 M HA -0.072 4.408 4.480 -0.000 0.000 0.260 136 M C 1.922 178.148 176.300 -0.123 0.000 1.068 136 M CA 1.446 56.663 55.300 -0.138 0.000 1.109 136 M CB -0.825 31.625 32.600 -0.250 0.000 1.342 136 M HN 0.135 nan 8.290 nan 0.000 0.405 137 V N 0.322 120.160 119.914 -0.126 0.000 2.287 137 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 137 V C 2.554 178.626 176.094 -0.036 0.000 1.053 137 V CA 1.978 64.229 62.300 -0.082 0.000 1.027 137 V CB -1.852 29.947 31.823 -0.041 0.000 0.646 137 V HN 0.639 nan 8.190 nan 0.000 0.447 138 A N -0.048 122.763 122.820 -0.016 0.000 1.908 138 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 138 A C 2.408 179.988 177.584 -0.005 0.000 1.181 138 A CA 2.263 54.299 52.037 -0.002 0.000 0.627 138 A CB -0.782 18.223 19.000 0.009 0.000 0.818 138 A HN 0.605 nan 8.150 nan 0.000 0.445 139 A N -0.604 122.208 122.820 -0.014 0.000 1.930 139 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 139 A C 2.392 179.982 177.584 0.010 0.000 1.175 139 A CA 1.803 53.837 52.037 -0.007 0.000 0.627 139 A CB -1.301 17.687 19.000 -0.021 0.000 0.815 139 A HN 0.700 nan 8.150 nan 0.000 0.443 140 G N -0.335 108.466 108.800 0.002 0.000 2.421 140 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 140 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 140 G C 1.439 176.349 174.900 0.017 0.000 1.171 140 G CA 0.988 46.105 45.100 0.029 0.000 0.775 140 G HN 0.640 nan 8.290 nan 0.000 0.543 141 E N 0.120 120.319 120.200 -0.002 0.000 2.077 141 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 141 E C 2.397 178.992 176.600 -0.008 0.000 0.989 141 E CA 1.188 57.583 56.400 -0.009 0.000 0.800 141 E CB -0.072 29.625 29.700 -0.006 0.000 0.746 141 E HN 0.323 nan 8.360 nan 0.000 0.452 142 K N 1.013 121.414 120.400 0.002 0.000 2.063 142 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 142 K C 2.052 178.657 176.600 0.008 0.000 1.048 142 K CA 1.898 58.187 56.287 0.005 0.000 0.928 142 K CB -0.134 32.372 32.500 0.009 0.000 0.713 142 K HN 0.114 nan 8.250 nan 0.000 0.442 143 S N -1.901 113.817 115.700 0.029 0.000 2.535 143 S HA 0.200 4.670 4.470 -0.000 0.000 0.214 143 S C 1.224 175.806 174.600 -0.031 0.000 0.980 143 S CA 0.241 58.481 58.200 0.067 0.000 0.907 143 S CB 0.267 63.578 63.200 0.186 0.000 0.790 143 S HN 0.533 nan 8.310 nan 0.000 0.510 144 G N 1.513 110.253 108.800 -0.099 0.000 2.160 144 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 144 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 144 G C 0.025 174.662 174.900 -0.438 0.000 1.022 144 G CA 0.322 45.278 45.100 -0.239 0.000 0.741 144 G HN 0.662 nan 8.290 nan 0.000 0.508 145 H N -0.799 118.258 119.070 -0.022 0.000 2.528 145 H HA 0.256 4.812 4.556 -0.000 0.000 0.256 145 H C 1.753 177.062 175.328 -0.032 0.000 1.204 145 H CA -0.115 55.918 56.048 -0.025 0.000 0.955 145 H CB 0.503 30.249 29.762 -0.026 0.000 1.817 145 H HN 0.274 nan 8.280 nan 0.000 0.579 146 L N 1.984 123.220 121.223 0.022 0.000 2.046 146 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 146 L C 2.103 178.976 176.870 0.005 0.000 1.077 146 L CA 2.001 56.843 54.840 0.003 0.000 0.747 146 L CB -0.298 41.752 42.059 -0.015 0.000 0.896 146 L HN 0.353 nan 8.230 nan 0.000 0.432 147 D N -0.997 119.411 120.400 0.013 0.000 2.116 147 D HA -0.246 4.394 4.640 -0.000 0.000 0.193 147 D C 2.016 178.327 176.300 0.019 0.000 0.998 147 D CA 2.028 56.037 54.000 0.015 0.000 0.836 147 D CB -1.006 39.804 40.800 0.017 0.000 0.951 147 D HN 0.537 nan 8.370 nan 0.000 0.449 148 S N 0.819 116.546 115.700 0.044 0.000 2.368 148 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 148 S C 2.426 177.020 174.600 -0.011 0.000 1.029 148 S CA 1.839 60.052 58.200 0.023 0.000 0.988 148 S CB -1.181 62.036 63.200 0.028 0.000 0.838 148 S HN 0.390 nan 8.310 nan 0.000 0.462 149 V N 0.641 120.545 119.914 -0.016 0.000 2.407 149 V HA -0.011 4.109 4.120 -0.000 0.000 0.248 149 V C 2.364 178.401 176.094 -0.097 0.000 1.055 149 V CA 1.531 63.791 62.300 -0.066 0.000 1.049 149 V CB -1.192 30.586 31.823 -0.075 0.000 0.662 149 V HN 0.493 nan 8.190 nan 0.000 0.455 150 L N 0.034 121.216 121.223 -0.067 0.000 2.093 150 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 150 L C 2.826 179.677 176.870 -0.032 0.000 1.085 150 L CA 2.037 56.839 54.840 -0.064 0.000 0.755 150 L CB -0.653 41.392 42.059 -0.023 0.000 0.904 150 L HN 0.428 nan 8.230 nan 0.000 0.435 151 E N 0.867 121.058 120.200 -0.015 0.000 2.058 151 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 151 E C 2.224 178.825 176.600 0.002 0.000 0.997 151 E CA 1.587 57.988 56.400 0.001 0.000 0.801 151 E CB -0.142 29.560 29.700 0.004 0.000 0.746 151 E HN 0.202 nan 8.360 nan 0.000 0.450 152 R N -0.104 120.385 120.500 -0.019 0.000 2.083 152 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 152 R C 2.520 178.821 176.300 0.002 0.000 1.137 152 R CA 1.756 57.846 56.100 -0.016 0.000 0.951 152 R CB -0.494 29.775 30.300 -0.051 0.000 0.851 152 R HN 0.300 nan 8.270 nan 0.000 0.434 153 L N 0.277 121.456 121.223 -0.072 0.000 2.083 153 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 153 L C 2.730 179.669 176.870 0.115 0.000 1.083 153 L CA 1.257 56.049 54.840 -0.081 0.000 0.752 153 L CB -0.493 41.316 42.059 -0.417 0.000 0.899 153 L HN 0.372 nan 8.230 nan 0.000 0.433 154 A N -0.290 122.578 122.820 0.080 0.000 1.898 154 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 154 A C 1.918 179.559 177.584 0.096 0.000 1.181 154 A CA 1.779 53.879 52.037 0.105 0.000 0.620 154 A CB -0.419 18.624 19.000 0.071 0.000 0.819 154 A HN 0.326 nan 8.150 nan 0.000 0.442 155 D N -1.540 118.910 120.400 0.082 0.000 2.117 155 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 155 D C 1.675 178.028 176.300 0.088 0.000 0.987 155 D CA 1.566 55.608 54.000 0.069 0.000 0.829 155 D CB -0.507 40.327 40.800 0.057 0.000 0.961 155 D HN 0.605 nan 8.370 nan 0.000 0.460 156 Y N 1.672 121.981 120.300 0.014 0.000 2.128 156 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 156 Y C 2.258 178.191 175.900 0.054 0.000 1.154 156 Y CA 2.086 60.202 58.100 0.026 0.000 1.149 156 Y CB -0.389 38.080 38.460 0.015 0.000 0.976 156 Y HN -0.047 nan 8.280 nan 0.000 0.505 157 A N 0.059 122.937 122.820 0.096 0.000 1.933 157 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 157 A C 2.250 179.801 177.584 -0.055 0.000 1.175 157 A CA 1.759 53.816 52.037 0.032 0.000 0.628 157 A CB -0.912 18.217 19.000 0.216 0.000 0.814 157 A HN 0.694 nan 8.150 nan 0.000 0.444 158 E N 0.134 120.322 120.200 -0.020 0.000 2.047 158 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 158 E C 1.773 178.334 176.600 -0.065 0.000 0.987 158 E CA 1.467 57.851 56.400 -0.026 0.000 0.799 158 E CB -0.269 29.432 29.700 0.000 0.000 0.752 158 E HN 0.772 nan 8.360 nan 0.000 0.449 159 N N -0.015 118.628 118.700 -0.095 0.000 2.166 159 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 159 N C 2.020 177.434 175.510 -0.160 0.000 1.019 159 N CA 0.987 53.971 53.050 -0.110 0.000 0.856 159 N CB -0.109 38.322 38.487 -0.093 0.000 0.993 159 N HN 0.073 nan 8.380 nan 0.000 0.426 160 R N 1.224 121.556 120.500 -0.279 0.000 2.081 160 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 160 R C 2.310 178.531 176.300 -0.132 0.000 1.131 160 R CA 1.309 57.253 56.100 -0.260 0.000 0.960 160 R CB -0.102 29.966 30.300 -0.387 0.000 0.856 160 R HN 0.246 nan 8.270 nan 0.000 0.436 161 Q N 1.091 120.830 119.800 -0.102 0.000 2.050 161 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 161 Q C 1.679 177.651 176.000 -0.046 0.000 0.980 161 Q CA 1.928 57.696 55.803 -0.058 0.000 0.840 161 Q CB -0.020 28.694 28.738 -0.040 0.000 0.898 161 Q HN 0.379 nan 8.270 nan 0.000 0.424 162 K N -0.175 120.197 120.400 -0.047 0.000 2.032 162 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 162 K C 2.387 178.968 176.600 -0.031 0.000 1.048 162 K CA 1.868 58.135 56.287 -0.033 0.000 0.927 162 K CB -0.183 32.299 32.500 -0.030 0.000 0.712 162 K HN 0.239 nan 8.250 nan 0.000 0.441 163 M N -0.067 119.507 119.600 -0.042 0.000 2.067 163 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 163 M C 2.422 178.705 176.300 -0.027 0.000 1.069 163 M CA 1.574 56.853 55.300 -0.034 0.000 1.117 163 M CB -0.219 32.354 32.600 -0.045 0.000 1.334 163 M HN 0.025 nan 8.290 nan 0.000 0.407 164 R N 0.118 120.598 120.500 -0.035 0.000 2.073 164 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 164 R C 2.179 178.469 176.300 -0.017 0.000 1.134 164 R CA 2.038 58.123 56.100 -0.025 0.000 0.952 164 R CB -0.302 29.979 30.300 -0.030 0.000 0.850 164 R HN 0.230 nan 8.270 nan 0.000 0.433 165 S N 0.337 116.026 115.700 -0.018 0.000 2.368 165 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 165 S C 1.698 176.295 174.600 -0.004 0.000 1.030 165 S CA 1.508 59.702 58.200 -0.010 0.000 0.999 165 S CB -0.174 63.020 63.200 -0.011 0.000 0.844 165 S HN 0.333 nan 8.310 nan 0.000 0.459 166 K N 0.454 120.851 120.400 -0.006 0.000 2.063 166 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 166 K C 2.054 178.655 176.600 0.002 0.000 1.048 166 K CA 1.023 57.309 56.287 -0.001 0.000 0.928 166 K CB -0.296 32.202 32.500 -0.004 0.000 0.713 166 K HN 0.138 nan 8.250 nan 0.000 0.442 167 L N 1.279 122.501 121.223 -0.003 0.000 2.027 167 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 167 L C 2.446 179.316 176.870 -0.000 0.000 1.074 167 L CA 1.751 56.590 54.840 -0.002 0.000 0.745 167 L CB -0.577 41.479 42.059 -0.006 0.000 0.898 167 L HN 0.129 nan 8.230 nan 0.000 0.433 168 Q N -0.563 119.236 119.800 -0.001 0.000 2.096 168 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 168 Q C 2.198 178.207 176.000 0.014 0.000 0.982 168 Q CA 2.015 57.819 55.803 0.001 0.000 0.850 168 Q CB -0.243 28.495 28.738 0.000 0.000 0.901 168 Q HN 0.627 nan 8.270 nan 0.000 0.422 169 Q N -0.749 119.063 119.800 0.019 0.000 2.079 169 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 169 Q C 2.093 178.117 176.000 0.040 0.000 0.974 169 Q CA 1.327 57.150 55.803 0.034 0.000 0.840 169 Q CB -0.293 28.461 28.738 0.027 0.000 0.898 169 Q HN 0.529 nan 8.270 nan 0.000 0.430 170 A N 1.159 123.994 122.820 0.025 0.000 1.908 170 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 170 A C 2.281 179.881 177.584 0.026 0.000 1.181 170 A CA 1.963 54.015 52.037 0.025 0.000 0.627 170 A CB -0.871 18.137 19.000 0.014 0.000 0.818 170 A HN 0.490 nan 8.150 nan 0.000 0.445 171 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55.841 54.840 0.029 0.000 0.749 174 L CB -0.367 41.703 42.059 0.019 0.000 0.901 174 L HN 0.170 nan 8.230 nan 0.000 0.433 175 Y N -0.103 120.082 120.300 -0.193 0.000 2.181 175 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 175 Y C 0.951 176.618 175.900 -0.388 0.000 1.146 175 Y CA 0.871 58.748 58.100 -0.371 0.000 1.164 175 Y CB 0.067 38.153 38.460 -0.623 0.000 0.982 175 Y HN -0.114 nan 8.280 nan 0.000 0.515 176 F N 0.000 120.031 119.950 0.135 0.000 2.286 176 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 176 F CA 0.000 58.032 58.000 0.053 0.000 1.383 176 F CB 0.000 39.061 39.000 0.102 0.000 1.145 176 F HN 0.000 nan 8.300 nan 0.000 0.574