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 3bqa_1_B DATA FIRST_RESID 45 DATA SEQUENCE DKTTFRLLRG ESNLFYTLAK WENNKLHVEL PENIDKQSPT MTLIYDENGQ DATA SEQUENCE LLWAQRDVPW LMKMIQPDWL KSNGFHEIEA DVNDTSLLLS GDHSIQQQLQ DATA SEQUENCE EVRQNNNNAQ MTHSVAVNVY PATSRMPKLT IVVVDTIPVE LKSSYM 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.404 176.300 0.174 0.000 2.045 45 D CA 0.000 54.082 54.000 0.137 0.000 0.868 45 D CB 0.000 40.923 40.800 0.205 0.000 0.688 46 K N 0.780 121.256 120.400 0.127 0.000 2.020 46 K HA -0.111 4.210 4.320 0.001 0.000 0.212 46 K C 1.698 178.358 176.600 0.100 0.000 1.050 46 K CA 2.201 58.566 56.287 0.130 0.000 0.929 46 K CB -0.313 32.249 32.500 0.103 0.000 0.714 46 K HN 0.071 nan 8.250 nan 0.000 0.443 47 T N 0.732 115.327 114.554 0.069 0.000 2.720 47 T HA -0.146 4.205 4.350 0.001 0.000 0.268 47 T C 1.918 176.617 174.700 -0.001 0.000 1.037 47 T CA 1.867 63.992 62.100 0.042 0.000 1.144 47 T CB -0.370 68.526 68.868 0.047 0.000 0.864 47 T HN 0.316 nan 8.240 nan 0.000 0.444 48 T N 1.410 115.945 114.554 -0.032 0.000 2.708 48 T HA -0.044 4.306 4.350 0.001 0.000 0.266 48 T C 1.503 176.005 174.700 -0.330 0.000 1.037 48 T CA 1.145 63.139 62.100 -0.176 0.000 1.146 48 T CB -0.497 68.225 68.868 -0.243 0.000 0.865 48 T HN 0.352 nan 8.240 nan 0.000 0.435 49 F N 0.871 120.647 119.950 -0.290 0.000 2.502 49 F HA 0.175 4.702 4.527 0.001 0.000 0.298 49 F C 2.463 178.132 175.800 -0.218 0.000 1.111 49 F CA 0.361 58.092 58.000 -0.448 0.000 1.445 49 F CB -0.214 38.057 39.000 -1.215 0.000 1.081 49 F HN -0.035 nan 8.300 nan 0.000 0.558 50 R N 0.140 120.648 120.500 0.014 0.000 2.093 50 R HA -0.106 4.235 4.340 0.001 0.000 0.224 50 R C 2.193 178.502 176.300 0.016 0.000 1.101 50 R CA 0.840 56.968 56.100 0.046 0.000 0.979 50 R CB -0.348 29.983 30.300 0.052 0.000 0.877 50 R HN 0.293 nan 8.270 nan 0.000 0.441 51 L N 0.902 122.107 121.223 -0.030 0.000 2.056 51 L HA -0.097 4.243 4.340 0.001 0.000 0.207 51 L C 1.758 178.604 176.870 -0.040 0.000 1.078 51 L CA 1.703 56.521 54.840 -0.036 0.000 0.749 51 L CB -0.380 41.640 42.059 -0.065 0.000 0.901 51 L HN 0.199 nan 8.230 nan 0.000 0.433 52 L N -0.635 120.525 121.223 -0.105 0.000 2.141 52 L HA -0.161 4.180 4.340 0.001 0.000 0.209 52 L C 2.787 179.671 176.870 0.023 0.000 1.094 52 L CA 1.443 56.229 54.840 -0.090 0.000 0.763 52 L CB -0.546 41.372 42.059 -0.235 0.000 0.908 52 L HN 0.337 nan 8.230 nan 0.000 0.437 53 R N 0.335 120.870 120.500 0.057 0.000 2.115 53 R HA -0.090 4.250 4.340 0.001 0.000 0.226 53 R C 2.262 178.642 176.300 0.134 0.000 1.100 53 R CA 1.159 57.334 56.100 0.124 0.000 0.980 53 R CB -0.302 30.077 30.300 0.132 0.000 0.875 53 R HN 0.329 nan 8.270 nan 0.000 0.445 54 G N 0.747 109.605 108.800 0.097 0.000 2.421 54 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 54 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 54 G C 1.160 176.145 174.900 0.142 0.000 1.171 54 G CA 0.477 45.640 45.100 0.105 0.000 0.775 54 G HN 0.275 nan 8.290 nan 0.000 0.543 55 E N 0.687 120.963 120.200 0.127 0.000 2.077 55 E HA -0.118 4.232 4.350 0.001 0.000 0.193 55 E C 2.761 179.513 176.600 0.254 0.000 0.989 55 E CA 1.061 57.570 56.400 0.181 0.000 0.800 55 E CB -0.541 29.207 29.700 0.080 0.000 0.746 55 E HN 0.370 nan 8.360 nan 0.000 0.452 56 S N 1.093 116.916 115.700 0.204 0.000 2.359 56 S HA -0.164 4.306 4.470 0.001 0.000 0.224 56 S C 1.683 176.486 174.600 0.339 0.000 1.035 56 S CA 1.367 59.732 58.200 0.276 0.000 1.018 56 S CB -0.099 63.289 63.200 0.315 0.000 0.876 56 S HN 0.178 nan 8.310 nan 0.000 0.448 57 N N 1.330 120.223 118.700 0.322 0.000 2.166 57 N HA -0.055 4.685 4.740 0.001 0.000 0.186 57 N C 1.644 177.295 175.510 0.235 0.000 1.019 57 N CA 1.125 54.356 53.050 0.303 0.000 0.856 57 N CB -0.744 37.893 38.487 0.250 0.000 0.993 57 N HN 0.433 nan 8.380 nan 0.000 0.426 58 L N -0.109 121.250 121.223 0.227 0.000 2.027 58 L HA 0.009 4.350 4.340 0.001 0.000 0.206 58 L C 1.731 178.648 176.870 0.077 0.000 1.074 58 L CA 1.570 56.497 54.840 0.145 0.000 0.745 58 L CB -0.799 41.365 42.059 0.174 0.000 0.898 58 L HN -0.087 nan 8.230 nan 0.000 0.433 59 F N -1.427 118.537 119.950 0.022 0.000 2.234 59 F HA -0.142 4.386 4.527 0.001 0.000 0.299 59 F C 2.373 178.105 175.800 -0.113 0.000 1.087 59 F CA 1.497 59.469 58.000 -0.047 0.000 1.340 59 F CB -0.969 38.035 39.000 0.008 0.000 1.031 59 F HN 0.209 nan 8.300 nan 0.000 0.500 60 Y N 0.805 121.066 120.300 -0.065 0.000 2.224 60 Y HA -0.225 4.326 4.550 0.001 0.000 0.289 60 Y C 2.353 178.138 175.900 -0.191 0.000 1.146 60 Y CA 2.072 60.006 58.100 -0.276 0.000 1.182 60 Y CB -0.820 37.242 38.460 -0.663 0.000 0.983 60 Y HN -0.051 nan 8.280 nan 0.000 0.524 61 T N 0.841 115.318 114.554 -0.129 0.000 2.904 61 T HA -0.078 4.272 4.350 0.001 0.000 0.267 61 T C 1.927 176.486 174.700 -0.235 0.000 1.059 61 T CA 1.420 63.420 62.100 -0.167 0.000 1.137 61 T CB -0.325 68.527 68.868 -0.027 0.000 0.879 61 T HN 0.299 nan 8.240 nan 0.000 0.467 62 L N 0.595 121.661 121.223 -0.262 0.000 2.291 62 L HA 0.190 4.531 4.340 0.001 0.000 0.214 62 L C 1.540 178.222 176.870 -0.315 0.000 1.120 62 L CA -0.160 54.497 54.840 -0.304 0.000 0.799 62 L CB -0.559 41.240 42.059 -0.434 0.000 0.925 62 L HN 0.170 nan 8.230 nan 0.000 0.446 63 A N 1.333 123.943 122.820 -0.349 0.000 2.351 63 A HA 0.435 4.756 4.320 0.001 0.000 0.257 63 A C 0.000 177.434 177.584 -0.251 0.000 1.087 63 A CA -0.130 51.712 52.037 -0.326 0.000 0.798 63 A CB 0.345 19.147 19.000 -0.329 0.000 1.033 63 A HN 0.327 nan 8.150 nan 0.000 0.488 64 K N 1.083 121.402 120.400 -0.135 0.000 2.527 64 K HA 0.385 4.705 4.320 0.001 0.000 0.260 64 K C -1.399 175.264 176.600 0.106 0.000 0.937 64 K CA -0.665 55.599 56.287 -0.039 0.000 0.826 64 K CB 1.484 33.951 32.500 -0.054 0.000 1.359 64 K HN 0.770 nan 8.250 nan 0.000 0.434 65 W N 3.961 125.235 121.300 -0.044 0.000 2.308 65 W HA 0.368 5.029 4.660 0.001 0.000 0.311 65 W C -1.321 175.224 176.519 0.043 0.000 1.088 65 W CA -0.087 57.262 57.345 0.006 0.000 1.309 65 W CB 1.195 30.650 29.460 -0.009 0.000 1.229 65 W HN 0.904 nan 8.180 nan 0.000 0.427 66 E N 4.881 124.931 120.200 -0.249 0.000 2.331 66 E HA 0.131 4.482 4.350 0.001 0.000 0.275 66 E C -0.223 176.234 176.600 -0.237 0.000 0.895 66 E CA -0.558 55.735 56.400 -0.178 0.000 0.753 66 E CB 0.904 30.520 29.700 -0.140 0.000 1.216 66 E HN 0.473 nan 8.360 nan 0.000 0.434 67 N N 3.226 121.814 118.700 -0.186 0.000 2.705 67 N HA -0.285 4.456 4.740 0.001 0.000 0.255 67 N C -0.471 174.887 175.510 -0.253 0.000 1.008 67 N CA 1.482 54.444 53.050 -0.146 0.000 0.742 67 N CB -1.582 36.858 38.487 -0.078 0.000 0.906 67 N HN 0.939 nan 8.380 nan 0.000 0.541 68 N N -1.339 117.125 118.700 -0.393 0.000 2.721 68 N HA -0.284 4.456 4.740 0.001 0.000 0.249 68 N C -1.178 173.842 175.510 -0.817 0.000 1.072 68 N CA 1.391 54.176 53.050 -0.442 0.000 0.710 68 N CB -0.261 38.188 38.487 -0.064 0.000 0.993 68 N HN 0.539 nan 8.380 nan 0.000 0.547 69 K N -0.231 119.384 120.400 -1.310 0.000 2.575 69 K HA 0.361 4.682 4.320 0.001 0.000 0.279 69 K C -1.366 174.607 176.600 -1.045 0.000 0.969 69 K CA -0.840 54.818 56.287 -1.048 0.000 0.868 69 K CB 1.439 33.569 32.500 -0.617 0.000 1.457 69 K HN 0.029 nan 8.250 nan 0.000 0.426 70 L N 1.893 122.775 121.223 -0.568 0.000 2.312 70 L HA 0.379 4.720 4.340 0.001 0.000 0.281 70 L C -1.205 175.382 176.870 -0.472 0.000 1.070 70 L CA 0.291 54.997 54.840 -0.223 0.000 0.805 70 L CB 0.532 42.634 42.059 0.071 0.000 1.174 70 L HN 0.541 nan 8.230 nan 0.000 0.434 71 H N 2.715 121.680 119.070 -0.175 0.000 2.679 71 H HA 0.645 5.202 4.556 0.001 0.000 0.360 71 H C -1.118 174.009 175.328 -0.335 0.000 1.105 71 H CA -0.698 55.226 56.048 -0.206 0.000 1.196 71 H CB 1.983 31.645 29.762 -0.166 0.000 1.636 71 H HN 0.308 nan 8.280 nan 0.000 0.531 72 V N 2.488 122.169 119.914 -0.389 0.000 2.327 72 V HA 0.131 4.252 4.120 0.001 0.000 0.272 72 V C -0.034 175.864 176.094 -0.327 0.000 1.019 72 V CA -0.705 61.241 62.300 -0.590 0.000 0.814 72 V CB 0.992 31.972 31.823 -1.405 0.000 1.040 72 V HN 0.762 nan 8.190 nan 0.000 0.440 73 E N 4.587 124.658 120.200 -0.215 0.000 2.217 73 E HA 0.354 4.705 4.350 0.001 0.000 0.279 73 E C -0.851 175.655 176.600 -0.156 0.000 1.068 73 E CA -0.389 55.933 56.400 -0.130 0.000 0.882 73 E CB 0.755 30.387 29.700 -0.114 0.000 1.039 73 E HN 0.616 nan 8.360 nan 0.000 0.418 74 L N 8.309 129.481 121.223 -0.086 0.000 2.287 74 L HA 0.388 4.728 4.340 0.001 0.000 0.280 74 L C -1.802 175.035 176.870 -0.056 0.000 1.055 74 L CA -1.743 53.044 54.840 -0.088 0.000 0.863 74 L CB 0.491 42.564 42.059 0.022 0.000 1.245 74 L HN 0.449 nan 8.230 nan 0.000 0.432 75 P HA 0.193 nan 4.420 nan 0.000 0.281 75 P C -0.406 176.872 177.300 -0.036 0.000 1.264 75 P CA -0.388 62.680 63.100 -0.053 0.000 0.824 75 P CB 0.883 32.544 31.700 -0.065 0.000 1.092 76 E N 0.796 120.982 120.200 -0.023 0.000 2.199 76 E HA -0.262 4.088 4.350 0.001 0.000 0.208 76 E C -0.134 176.464 176.600 -0.002 0.000 1.310 76 E CA 0.288 56.680 56.400 -0.013 0.000 0.709 76 E CB -1.835 27.854 29.700 -0.018 0.000 1.127 76 E HN 0.429 nan 8.360 nan 0.000 0.354 77 N N -1.835 116.869 118.700 0.007 0.000 2.753 77 N HA -0.259 4.482 4.740 0.001 0.000 0.251 77 N C 0.695 176.224 175.510 0.033 0.000 1.097 77 N CA 1.472 54.535 53.050 0.021 0.000 0.786 77 N CB -1.339 37.160 38.487 0.020 0.000 1.137 77 N HN 0.512 nan 8.380 nan 0.000 0.566 78 I N 0.066 120.651 120.570 0.026 0.000 2.530 78 I HA -0.218 3.952 4.170 0.001 0.000 0.257 78 I C 1.921 178.101 176.117 0.104 0.000 1.179 78 I CA 1.361 62.688 61.300 0.047 0.000 1.440 78 I CB -0.172 37.828 38.000 0.001 0.000 1.087 78 I HN 0.029 nan 8.210 nan 0.000 0.440 79 D N 1.168 121.632 120.400 0.106 0.000 2.347 79 D HA -0.077 4.564 4.640 0.001 0.000 0.213 79 D C 1.021 177.380 176.300 0.098 0.000 0.985 79 D CA 0.424 54.510 54.000 0.143 0.000 0.879 79 D CB 0.147 41.036 40.800 0.150 0.000 0.919 79 D HN 0.085 nan 8.370 nan 0.000 0.526 80 K N 0.673 121.117 120.400 0.072 0.000 2.234 80 K HA 0.090 4.410 4.320 0.001 0.000 0.282 80 K C -0.053 176.580 176.600 0.054 0.000 1.039 80 K CA -0.181 56.139 56.287 0.054 0.000 0.928 80 K CB 0.346 32.871 32.500 0.042 0.000 1.039 80 K HN -0.021 nan 8.250 nan 0.000 0.470 81 Q N 0.578 120.407 119.800 0.048 0.000 2.457 81 Q HA -0.212 4.129 4.340 0.001 0.000 0.283 81 Q C -0.563 175.468 176.000 0.052 0.000 1.234 81 Q CA 0.667 56.498 55.803 0.046 0.000 0.877 81 Q CB -1.600 27.164 28.738 0.044 0.000 1.250 81 Q HN 0.616 nan 8.270 nan 0.000 0.481 82 S N 1.134 116.871 115.700 0.062 0.000 2.558 82 S HA 0.080 4.550 4.470 0.001 0.000 0.293 82 S C -0.459 174.171 174.600 0.049 0.000 1.292 82 S CA -0.644 57.601 58.200 0.075 0.000 1.063 82 S CB 0.783 64.038 63.200 0.092 0.000 0.831 82 S HN 0.252 nan 8.310 nan 0.000 0.499 83 P HA 0.056 nan 4.420 nan 0.000 0.225 83 P C 0.352 177.658 177.300 0.011 0.000 1.156 83 P CA 0.662 63.779 63.100 0.027 0.000 0.787 83 P CB -0.120 31.592 31.700 0.020 0.000 0.802 84 T N -4.023 110.527 114.554 -0.005 0.000 2.804 84 T HA 0.625 4.975 4.350 0.001 0.000 0.290 84 T C -0.652 173.999 174.700 -0.083 0.000 1.099 84 T CA -0.875 61.196 62.100 -0.048 0.000 1.011 84 T CB 1.703 70.519 68.868 -0.086 0.000 1.291 84 T HN -0.227 nan 8.240 nan 0.000 0.523 85 M N 2.208 121.739 119.600 -0.115 0.000 2.106 85 M HA 0.418 4.898 4.480 0.001 0.000 0.288 85 M C -1.287 174.912 176.300 -0.169 0.000 0.941 85 M CA -0.196 55.018 55.300 -0.144 0.000 0.934 85 M CB 1.224 33.742 32.600 -0.138 0.000 1.551 85 M HN 0.937 nan 8.290 nan 0.000 0.437 86 T N 5.852 120.271 114.554 -0.225 0.000 2.867 86 T HA 0.764 5.115 4.350 0.001 0.000 0.282 86 T C -0.311 174.383 174.700 -0.011 0.000 1.000 86 T CA -0.433 61.579 62.100 -0.146 0.000 1.042 86 T CB 1.290 69.919 68.868 -0.398 0.000 0.973 86 T HN 0.607 nan 8.240 nan 0.000 0.465 87 L N 3.330 124.601 121.223 0.081 0.000 2.386 87 L HA 0.650 4.991 4.340 0.001 0.000 0.271 87 L C -0.802 176.178 176.870 0.183 0.000 0.993 87 L CA -0.929 53.939 54.840 0.047 0.000 0.819 87 L CB 1.961 44.032 42.059 0.020 0.000 1.294 87 L HN 0.490 nan 8.230 nan 0.000 0.414 88 I N 2.021 122.661 120.570 0.116 0.000 2.436 88 I HA 0.434 4.605 4.170 0.001 0.000 0.289 88 I C -1.204 174.917 176.117 0.006 0.000 1.010 88 I CA -0.590 60.834 61.300 0.206 0.000 1.098 88 I CB 1.841 40.013 38.000 0.286 0.000 1.266 88 I HN 0.391 nan 8.210 nan 0.000 0.434 89 Y N 2.863 123.267 120.300 0.173 0.000 2.562 89 Y HA 0.378 4.929 4.550 0.001 0.000 0.343 89 Y C 0.109 176.089 175.900 0.134 0.000 1.025 89 Y CA -1.090 57.091 58.100 0.136 0.000 1.082 89 Y CB 1.080 39.605 38.460 0.107 0.000 1.264 89 Y HN 0.580 nan 8.280 nan 0.000 0.478 90 D N -0.766 119.799 120.400 0.275 0.000 0.000 90 D HA 0.042 4.683 4.640 0.001 0.000 0.000 90 D C 0.808 177.199 176.300 0.151 0.000 0.000 90 D CA -0.476 53.632 54.000 0.181 0.000 0.000 90 D CB 0.320 41.206 40.800 0.142 0.000 0.000 90 D HN 0.761 nan 8.370 nan 0.000 0.000 91 E N -0.696 119.558 120.200 0.089 0.000 2.401 91 E HA -0.208 4.142 4.350 0.001 0.000 0.199 91 E C 0.214 176.849 176.600 0.059 0.000 1.023 91 E CA 0.677 57.116 56.400 0.065 0.000 0.859 91 E CB -0.422 29.296 29.700 0.030 0.000 0.780 91 E HN 0.299 nan 8.360 nan 0.000 0.523 92 N N 0.273 119.016 118.700 0.072 0.000 2.236 92 N HA 0.083 4.824 4.740 0.001 0.000 0.196 92 N C 0.849 176.401 175.510 0.069 0.000 1.114 92 N CA 0.759 53.845 53.050 0.060 0.000 0.859 92 N CB 1.334 39.855 38.487 0.056 0.000 0.982 92 N HN 0.419 nan 8.380 nan 0.000 0.493 93 G N 0.898 109.759 108.800 0.102 0.000 2.157 93 G HA2 -0.256 3.704 3.960 0.001 0.000 0.248 93 G HA3 -0.256 3.704 3.960 0.001 0.000 0.248 93 G C -0.073 174.974 174.900 0.245 0.000 0.979 93 G CA -0.213 44.946 45.100 0.098 0.000 0.650 93 G HN 0.328 nan 8.290 nan 0.000 0.529 94 Q N -0.367 119.574 119.800 0.235 0.000 2.267 94 Q HA 0.525 4.866 4.340 0.001 0.000 0.255 94 Q C 0.153 176.285 176.000 0.220 0.000 0.923 94 Q CA -0.829 55.099 55.803 0.209 0.000 0.925 94 Q CB 1.998 30.810 28.738 0.123 0.000 1.195 94 Q HN 0.338 nan 8.270 nan 0.000 0.417 95 L N 3.664 124.937 121.223 0.085 0.000 2.462 95 L HA -0.016 4.324 4.340 0.001 0.000 0.272 95 L C 0.251 177.057 176.870 -0.106 0.000 1.166 95 L CA 0.892 55.572 54.840 -0.265 0.000 0.880 95 L CB 0.199 42.059 42.059 -0.332 0.000 1.142 95 L HN 0.748 nan 8.230 nan 0.000 0.473 96 L N 4.115 125.295 121.223 -0.072 0.000 2.388 96 L HA 0.230 4.571 4.340 0.001 0.000 0.209 96 L C -0.332 176.611 176.870 0.120 0.000 1.061 96 L CA -0.057 54.818 54.840 0.057 0.000 0.834 96 L CB 0.136 42.281 42.059 0.143 0.000 1.029 96 L HN 0.672 nan 8.230 nan 0.000 0.473 97 W N -0.128 121.088 121.300 -0.141 0.000 3.372 97 W HA 0.602 5.263 4.660 0.001 0.000 0.315 97 W C -1.659 174.781 176.519 -0.132 0.000 1.223 97 W CA -0.734 56.546 57.345 -0.108 0.000 1.202 97 W CB 1.382 30.812 29.460 -0.050 0.000 1.367 97 W HN -0.211 nan 8.180 nan 0.000 0.531 98 A N 4.135 126.410 122.820 -0.908 0.000 2.374 98 A HA 0.313 4.633 4.320 0.001 0.000 0.305 98 A C 0.336 177.026 177.584 -1.489 0.000 1.053 98 A CA -0.450 51.041 52.037 -0.911 0.000 0.726 98 A CB 2.098 20.782 19.000 -0.527 0.000 1.229 98 A HN 0.874 nan 8.150 nan 0.000 0.431 99 Q N 0.941 119.965 119.800 -1.293 0.000 2.170 99 Q HA -0.052 4.289 4.340 0.001 0.000 0.203 99 Q C 0.372 176.097 176.000 -0.457 0.000 0.976 99 Q CA 1.472 56.750 55.803 -0.875 0.000 0.858 99 Q CB 0.105 28.692 28.738 -0.251 0.000 0.907 99 Q HN 0.722 nan 8.270 nan 0.000 0.433 100 R N -0.321 119.941 120.500 -0.396 0.000 2.774 100 R HA 0.228 4.568 4.340 0.001 0.000 0.272 100 R C -1.750 174.384 176.300 -0.277 0.000 1.000 100 R CA -0.739 55.202 56.100 -0.266 0.000 0.906 100 R CB 1.383 31.570 30.300 -0.188 0.000 1.227 100 R HN -0.068 nan 8.270 nan 0.000 0.468 101 D N 1.708 121.978 120.400 -0.216 0.000 2.428 101 D HA 0.244 4.884 4.640 0.001 0.000 0.221 101 D C -1.128 175.053 176.300 -0.199 0.000 1.123 101 D CA -0.170 53.710 54.000 -0.200 0.000 0.869 101 D CB 1.062 41.772 40.800 -0.150 0.000 1.032 101 D HN 0.156 nan 8.370 nan 0.000 0.506 102 V N 7.872 127.623 119.914 -0.272 0.000 2.383 102 V HA 0.204 4.325 4.120 0.001 0.000 0.264 102 V C -1.334 174.499 176.094 -0.434 0.000 1.001 102 V CA -1.167 60.901 62.300 -0.387 0.000 0.828 102 V CB 1.434 32.919 31.823 -0.563 0.000 1.069 102 V HN 0.430 nan 8.190 nan 0.000 0.451 103 P HA -0.190 nan 4.420 nan 0.000 0.216 103 P C 1.803 179.041 177.300 -0.104 0.000 1.157 103 P CA 1.966 64.983 63.100 -0.139 0.000 0.880 103 P CB 0.033 31.711 31.700 -0.037 0.000 0.791 104 W N 0.544 121.824 121.300 -0.033 0.000 2.363 104 W HA -0.105 4.556 4.660 0.001 0.000 0.296 104 W C 1.641 178.144 176.519 -0.026 0.000 1.212 104 W CA 0.141 57.470 57.345 -0.027 0.000 1.260 104 W CB -1.671 27.775 29.460 -0.024 0.000 1.131 104 W HN -0.135 nan 8.180 nan 0.000 0.530 105 L N 1.795 122.486 121.223 -0.887 0.000 2.044 105 L HA -0.139 4.201 4.340 0.001 0.000 0.205 105 L C 2.528 179.223 176.870 -0.291 0.000 1.075 105 L CA 1.888 56.262 54.840 -0.777 0.000 0.747 105 L CB -1.190 40.138 42.059 -1.218 0.000 0.903 105 L HN -0.191 nan 8.230 nan 0.000 0.435 106 M N 0.626 120.064 119.600 -0.271 0.000 2.144 106 M HA -0.242 4.239 4.480 0.001 0.000 0.260 106 M C 2.045 178.303 176.300 -0.070 0.000 1.067 106 M CA 2.119 57.342 55.300 -0.128 0.000 1.095 106 M CB -1.342 31.184 32.600 -0.122 0.000 1.365 106 M HN 0.504 nan 8.290 nan 0.000 0.406 107 K N -1.108 119.259 120.400 -0.056 0.000 2.439 107 K HA -0.049 4.271 4.320 0.001 0.000 0.197 107 K C 1.506 178.072 176.600 -0.058 0.000 1.041 107 K CA 0.793 57.057 56.287 -0.038 0.000 0.970 107 K CB -0.092 32.410 32.500 0.003 0.000 0.773 107 K HN 0.230 nan 8.250 nan 0.000 0.479 108 M N 1.071 120.650 119.600 -0.034 0.000 2.541 108 M HA 0.148 4.628 4.480 0.001 0.000 0.252 108 M C 0.202 176.386 176.300 -0.194 0.000 1.125 108 M CA 0.266 55.546 55.300 -0.034 0.000 1.091 108 M CB 0.066 32.738 32.600 0.120 0.000 1.420 108 M HN 0.036 nan 8.290 nan 0.000 0.486 109 I N 2.545 122.996 120.570 -0.197 0.000 2.294 109 I HA 0.097 4.267 4.170 0.001 0.000 0.295 109 I C 0.348 176.115 176.117 -0.584 0.000 1.098 109 I CA -0.296 60.831 61.300 -0.289 0.000 1.277 109 I CB -0.071 37.906 38.000 -0.038 0.000 1.434 109 I HN 0.099 nan 8.210 nan 0.000 0.498 110 Q N 8.280 127.304 119.800 -1.293 0.000 2.271 110 Q HA 0.107 4.448 4.340 0.001 0.000 0.273 110 Q C -1.422 174.179 176.000 -0.665 0.000 1.051 110 Q CA -1.454 53.680 55.803 -1.115 0.000 0.901 110 Q CB 0.668 28.340 28.738 -1.777 0.000 1.174 110 Q HN 0.349 nan 8.270 nan 0.000 0.385 111 P HA -0.157 nan 4.420 nan 0.000 0.216 111 P C 0.359 177.552 177.300 -0.178 0.000 1.150 111 P CA 1.106 64.057 63.100 -0.248 0.000 0.843 111 P CB 0.385 31.989 31.700 -0.161 0.000 0.787 112 D N -2.301 117.992 120.400 -0.178 0.000 2.351 112 D HA -0.135 4.506 4.640 0.001 0.000 0.216 112 D C 1.234 177.602 176.300 0.113 0.000 0.968 112 D CA 0.759 54.736 54.000 -0.040 0.000 0.899 112 D CB -0.463 40.326 40.800 -0.019 0.000 0.907 112 D HN 0.289 nan 8.370 nan 0.000 0.514 113 W N 0.310 121.522 121.300 -0.148 0.000 3.003 113 W HA 0.199 4.860 4.660 0.001 0.000 0.257 113 W C 1.582 178.030 176.519 -0.119 0.000 1.308 113 W CA -0.180 57.057 57.345 -0.180 0.000 1.529 113 W CB -0.685 28.495 29.460 -0.467 0.000 1.115 113 W HN 0.021 nan 8.180 nan 0.000 0.659 114 L N 0.339 121.599 121.223 0.062 0.000 2.599 114 L HA 0.020 4.361 4.340 0.001 0.000 0.230 114 L C 1.472 178.353 176.870 0.018 0.000 1.141 114 L CA 0.849 55.679 54.840 -0.018 0.000 0.877 114 L CB -0.518 41.425 42.059 -0.194 0.000 1.009 114 L HN -0.155 nan 8.230 nan 0.000 0.447 115 K N -0.960 119.465 120.400 0.040 0.000 2.358 115 K HA 0.204 4.525 4.320 0.001 0.000 0.200 115 K C 0.317 176.933 176.600 0.027 0.000 1.030 115 K CA -0.041 56.265 56.287 0.031 0.000 1.097 115 K CB 0.853 33.367 32.500 0.024 0.000 0.862 115 K HN 0.048 nan 8.250 nan 0.000 0.534 116 S N 0.292 116.016 115.700 0.039 0.000 2.565 116 S HA 0.255 4.726 4.470 0.001 0.000 0.269 116 S C -1.667 172.942 174.600 0.015 0.000 1.153 116 S CA -0.978 57.228 58.200 0.010 0.000 0.835 116 S CB 0.867 64.066 63.200 -0.001 0.000 1.122 116 S HN 0.077 nan 8.310 nan 0.000 0.462 117 N N 1.408 120.088 118.700 -0.034 0.000 2.483 117 N HA 0.509 5.250 4.740 0.001 0.000 0.264 117 N C 0.172 175.628 175.510 -0.089 0.000 1.197 117 N CA 0.634 53.661 53.050 -0.040 0.000 0.927 117 N CB 1.117 39.552 38.487 -0.087 0.000 1.065 117 N HN 0.863 nan 8.380 nan 0.000 0.461 118 G N 0.579 109.355 108.800 -0.041 0.000 2.523 118 G HA2 0.512 4.473 3.960 0.001 0.000 0.291 118 G HA3 0.512 4.473 3.960 0.001 0.000 0.291 118 G C -1.672 173.187 174.900 -0.069 0.000 1.450 118 G CA -0.772 44.179 45.100 -0.250 0.000 0.790 118 G HN 0.360 nan 8.290 nan 0.000 0.496 119 F N 0.225 119.754 119.950 -0.701 0.000 2.469 119 F HA 0.672 5.199 4.527 0.001 0.000 0.332 119 F C 0.432 175.634 175.800 -0.996 0.000 1.103 119 F CA -0.760 56.772 58.000 -0.781 0.000 0.979 119 F CB 2.385 40.562 39.000 -1.373 0.000 1.137 119 F HN 0.425 nan 8.300 nan 0.000 0.463 120 H N -0.386 118.654 119.070 -0.050 0.000 2.942 120 H HA 0.445 5.002 4.556 0.001 0.000 0.316 120 H C -1.410 173.926 175.328 0.013 0.000 1.323 120 H CA -1.091 54.783 56.048 -0.291 0.000 1.144 120 H CB 2.169 31.293 29.762 -1.063 0.000 1.866 120 H HN 0.571 nan 8.280 nan 0.000 0.545 121 E N 0.692 120.990 120.200 0.165 0.000 2.390 121 E HA 0.557 4.908 4.350 0.001 0.000 0.277 121 E C -1.437 175.352 176.600 0.315 0.000 0.939 121 E CA -1.124 55.418 56.400 0.237 0.000 0.769 121 E CB 2.553 32.367 29.700 0.190 0.000 1.251 121 E HN 0.446 nan 8.360 nan 0.000 0.450 122 I N -2.245 118.520 120.570 0.324 0.000 2.828 122 I HA 0.580 4.750 4.170 0.001 0.000 0.302 122 I C -0.774 175.528 176.117 0.308 0.000 1.101 122 I CA -0.903 60.602 61.300 0.342 0.000 1.031 122 I CB 2.143 40.364 38.000 0.368 0.000 1.231 122 I HN 0.324 nan 8.210 nan 0.000 0.427 123 E N 2.860 123.214 120.200 0.257 0.000 2.202 123 E HA 0.830 5.180 4.350 0.001 0.000 0.272 123 E C -0.961 175.742 176.600 0.172 0.000 0.951 123 E CA -0.842 55.675 56.400 0.196 0.000 0.813 123 E CB 2.086 31.857 29.700 0.120 0.000 1.151 123 E HN 0.934 nan 8.360 nan 0.000 0.398 124 A N 2.279 125.163 122.820 0.105 0.000 2.515 124 A HA 0.456 4.777 4.320 0.001 0.000 0.298 124 A C -0.904 176.587 177.584 -0.154 0.000 1.059 124 A CA -0.831 51.122 52.037 -0.140 0.000 0.698 124 A CB 1.095 19.953 19.000 -0.237 0.000 1.289 124 A HN 0.500 nan 8.150 nan 0.000 0.404 125 D N 0.409 120.640 120.400 -0.282 0.000 2.443 125 D HA 0.188 4.829 4.640 0.001 0.000 0.239 125 D C 1.443 177.656 176.300 -0.144 0.000 1.136 125 D CA 0.633 54.521 54.000 -0.187 0.000 0.879 125 D CB 1.388 42.060 40.800 -0.214 0.000 1.195 125 D HN 0.344 nan 8.370 nan 0.000 0.443 126 V N 3.607 123.475 119.914 -0.076 0.000 2.380 126 V HA -0.276 3.844 4.120 0.001 0.000 0.251 126 V C 1.442 177.509 176.094 -0.045 0.000 1.063 126 V CA 1.896 64.173 62.300 -0.038 0.000 1.055 126 V CB -0.309 31.498 31.823 -0.027 0.000 0.657 126 V HN 0.535 nan 8.190 nan 0.000 0.455 127 N N -0.081 118.574 118.700 -0.075 0.000 2.396 127 N HA -0.106 4.635 4.740 0.001 0.000 0.180 127 N C 1.417 176.878 175.510 -0.082 0.000 1.028 127 N CA 1.499 54.509 53.050 -0.067 0.000 0.893 127 N CB -0.249 38.198 38.487 -0.068 0.000 0.967 127 N HN 0.598 nan 8.380 nan 0.000 0.440 128 D N 0.298 120.592 120.400 -0.176 0.000 2.137 128 D HA -0.021 4.620 4.640 0.001 0.000 0.202 128 D C 1.592 177.886 176.300 -0.010 0.000 0.970 128 D CA 0.942 54.810 54.000 -0.221 0.000 0.837 128 D CB -0.237 40.073 40.800 -0.817 0.000 0.981 128 D HN 0.128 nan 8.370 nan 0.000 0.475 129 T N 0.348 114.904 114.554 0.003 0.000 2.720 129 T HA -0.169 4.182 4.350 0.001 0.000 0.268 129 T C 1.993 176.768 174.700 0.125 0.000 1.037 129 T CA 1.464 63.664 62.100 0.167 0.000 1.144 129 T CB -0.300 68.720 68.868 0.253 0.000 0.864 129 T HN 0.017 nan 8.240 nan 0.000 0.444 130 S N 0.334 116.071 115.700 0.062 0.000 2.402 130 S HA -0.093 4.377 4.470 0.001 0.000 0.233 130 S C 1.696 176.325 174.600 0.048 0.000 1.030 130 S CA 0.872 59.097 58.200 0.041 0.000 1.003 130 S CB -0.270 62.936 63.200 0.010 0.000 0.813 130 S HN 0.251 nan 8.310 nan 0.000 0.477 131 L N 0.730 121.994 121.223 0.068 0.000 2.375 131 L HA 0.320 4.661 4.340 0.001 0.000 0.215 131 L C 1.980 178.901 176.870 0.085 0.000 1.108 131 L CA 0.758 55.642 54.840 0.073 0.000 0.830 131 L CB -0.533 41.580 42.059 0.089 0.000 0.959 131 L HN 0.291 nan 8.230 nan 0.000 0.457 132 L N -1.358 119.935 121.223 0.117 0.000 2.275 132 L HA -0.147 4.194 4.340 0.001 0.000 0.215 132 L C 1.936 178.844 176.870 0.064 0.000 1.119 132 L CA 0.897 55.787 54.840 0.083 0.000 0.790 132 L CB -0.080 42.027 42.059 0.080 0.000 0.919 132 L HN 0.293 nan 8.230 nan 0.000 0.443 133 L N -1.821 119.447 121.223 0.075 0.000 2.370 133 L HA 0.057 4.398 4.340 0.001 0.000 0.191 133 L C 1.618 178.510 176.870 0.038 0.000 1.203 133 L CA 0.169 55.045 54.840 0.060 0.000 0.825 133 L CB -0.442 41.656 42.059 0.065 0.000 1.048 133 L HN -0.040 nan 8.230 nan 0.000 0.487 134 S N 0.009 115.724 115.700 0.026 0.000 3.364 134 S HA -0.206 4.264 4.470 0.001 0.000 0.361 134 S C 0.552 175.159 174.600 0.012 0.000 1.107 134 S CA 0.542 58.748 58.200 0.010 0.000 1.029 134 S CB -1.350 61.859 63.200 0.015 0.000 0.912 134 S HN 0.814 nan 8.310 nan 0.000 0.513 135 G N 0.626 109.438 108.800 0.019 0.000 2.524 135 G HA2 0.360 4.320 3.960 0.001 0.000 0.172 135 G HA3 0.360 4.320 3.960 0.001 0.000 0.172 135 G C -0.890 174.038 174.900 0.046 0.000 1.636 135 G CA -0.280 44.840 45.100 0.034 0.000 0.732 135 G HN 0.419 nan 8.290 nan 0.000 0.753 136 D N 1.428 121.860 120.400 0.054 0.000 2.659 136 D HA 0.052 4.693 4.640 0.001 0.000 0.275 136 D C 1.226 177.575 176.300 0.082 0.000 1.407 136 D CA 0.214 54.258 54.000 0.074 0.000 1.033 136 D CB 0.300 41.139 40.800 0.066 0.000 1.139 136 D HN 0.307 nan 8.370 nan 0.000 0.565 137 H N 1.934 121.021 119.070 0.030 0.000 2.387 137 H HA -0.155 4.402 4.556 0.001 0.000 0.299 137 H C 2.016 177.359 175.328 0.026 0.000 1.099 137 H CA 1.588 57.651 56.048 0.026 0.000 1.315 137 H CB 0.259 30.034 29.762 0.022 0.000 1.380 137 H HN 0.368 nan 8.280 nan 0.000 0.513 138 S N -0.279 115.543 115.700 0.203 0.000 2.368 138 S HA -0.116 4.354 4.470 0.001 0.000 0.225 138 S C 2.226 176.878 174.600 0.086 0.000 1.030 138 S CA 1.052 59.334 58.200 0.138 0.000 0.999 138 S CB -0.301 62.959 63.200 0.100 0.000 0.844 138 S HN 0.321 nan 8.310 nan 0.000 0.459 139 I N 1.564 122.176 120.570 0.069 0.000 2.353 139 I HA -0.042 4.129 4.170 0.001 0.000 0.248 139 I C 2.370 178.500 176.117 0.022 0.000 1.119 139 I CA 1.345 62.672 61.300 0.045 0.000 1.417 139 I CB -0.572 37.458 38.000 0.049 0.000 1.078 139 I HN 0.286 nan 8.210 nan 0.000 0.421 140 Q N 0.333 120.132 119.800 -0.001 0.000 2.124 140 Q HA -0.279 4.061 4.340 0.001 0.000 0.202 140 Q C 2.231 178.211 176.000 -0.034 0.000 0.977 140 Q CA 1.996 57.775 55.803 -0.040 0.000 0.850 140 Q CB -0.414 28.252 28.738 -0.120 0.000 0.901 140 Q HN 0.649 nan 8.270 nan 0.000 0.429 141 Q N -0.549 119.245 119.800 -0.011 0.000 2.084 141 Q HA -0.243 4.098 4.340 0.001 0.000 0.202 141 Q C 2.001 178.009 176.000 0.015 0.000 0.978 141 Q CA 1.692 57.505 55.803 0.016 0.000 0.844 141 Q CB -0.016 28.764 28.738 0.070 0.000 0.898 141 Q HN 0.543 nan 8.270 nan 0.000 0.426 142 Q N 0.004 119.815 119.800 0.018 0.000 2.079 142 Q HA -0.156 4.184 4.340 0.001 0.000 0.200 142 Q C 2.150 178.152 176.000 0.004 0.000 0.974 142 Q CA 1.263 57.073 55.803 0.012 0.000 0.840 142 Q CB -0.063 28.683 28.738 0.013 0.000 0.898 142 Q HN 0.317 nan 8.270 nan 0.000 0.430 143 L N 0.651 121.876 121.223 0.003 0.000 2.046 143 L HA -0.220 4.121 4.340 0.001 0.000 0.208 143 L C 2.164 179.031 176.870 -0.004 0.000 1.077 143 L CA 1.697 56.538 54.840 0.001 0.000 0.747 143 L CB -0.259 41.803 42.059 0.006 0.000 0.896 143 L HN 0.161 nan 8.230 nan 0.000 0.432 144 Q N -0.618 119.178 119.800 -0.007 0.000 2.170 144 Q HA -0.235 4.106 4.340 0.001 0.000 0.203 144 Q C 2.180 178.177 176.000 -0.004 0.000 0.976 144 Q CA 1.454 57.252 55.803 -0.009 0.000 0.858 144 Q CB -0.178 28.553 28.738 -0.012 0.000 0.907 144 Q HN 0.544 nan 8.270 nan 0.000 0.433 145 E N 0.213 120.412 120.200 -0.001 0.000 2.072 145 E HA -0.100 4.250 4.350 0.001 0.000 0.191 145 E C 1.976 178.575 176.600 -0.003 0.000 0.985 145 E CA 0.797 57.197 56.400 0.000 0.000 0.801 145 E CB -0.075 29.627 29.700 0.003 0.000 0.750 145 E HN 0.077 nan 8.360 nan 0.000 0.452 146 V N 0.754 120.666 119.914 -0.004 0.000 2.295 146 V HA -0.222 3.898 4.120 0.001 0.000 0.246 146 V C 2.621 178.710 176.094 -0.008 0.000 1.049 146 V CA 2.151 64.447 62.300 -0.006 0.000 1.024 146 V CB -0.555 31.264 31.823 -0.008 0.000 0.648 146 V HN 0.291 nan 8.190 nan 0.000 0.447 147 R N -0.170 120.325 120.500 -0.009 0.000 2.081 147 R HA -0.252 4.089 4.340 0.001 0.000 0.235 147 R C 2.418 178.711 176.300 -0.010 0.000 1.131 147 R CA 2.214 58.307 56.100 -0.012 0.000 0.960 147 R CB -0.301 29.991 30.300 -0.013 0.000 0.856 147 R HN 0.622 nan 8.270 nan 0.000 0.436 148 Q N 0.010 119.805 119.800 -0.008 0.000 2.181 148 Q HA -0.149 4.192 4.340 0.001 0.000 0.205 148 Q C 1.176 177.173 176.000 -0.006 0.000 0.980 148 Q CA 1.781 57.581 55.803 -0.006 0.000 0.862 148 Q CB 0.097 28.833 28.738 -0.004 0.000 0.905 148 Q HN 0.395 nan 8.270 nan 0.000 0.429 149 N N 0.142 118.838 118.700 -0.006 0.000 2.416 149 N HA -0.008 4.733 4.740 0.001 0.000 0.177 149 N C -0.509 174.997 175.510 -0.006 0.000 1.036 149 N CA 0.584 53.631 53.050 -0.005 0.000 0.901 149 N CB 0.347 38.831 38.487 -0.004 0.000 0.976 149 N HN 0.195 nan 8.380 nan 0.000 0.444 150 N N -0.018 118.677 118.700 -0.008 0.000 2.793 150 N HA 0.191 4.931 4.740 0.001 0.000 0.251 150 N C -0.280 175.222 175.510 -0.012 0.000 1.308 150 N CA -0.369 52.676 53.050 -0.009 0.000 0.781 150 N CB 0.715 39.197 38.487 -0.009 0.000 1.439 150 N HN -0.113 nan 8.380 nan 0.000 0.562 151 N N 0.661 119.353 118.700 -0.013 0.000 2.348 151 N HA -0.093 4.648 4.740 0.001 0.000 0.185 151 N C -0.059 175.437 175.510 -0.022 0.000 1.019 151 N CA 0.904 53.944 53.050 -0.017 0.000 0.880 151 N CB 0.089 38.566 38.487 -0.016 0.000 0.965 151 N HN 0.470 nan 8.380 nan 0.000 0.437 152 N N 0.843 119.531 118.700 -0.020 0.000 2.320 152 N HA 0.115 4.856 4.740 0.001 0.000 0.237 152 N C -0.202 175.294 175.510 -0.024 0.000 1.129 152 N CA -0.089 52.947 53.050 -0.024 0.000 0.854 152 N CB 0.461 38.936 38.487 -0.020 0.000 1.083 152 N HN 0.094 nan 8.380 nan 0.000 0.504 153 A N 0.704 123.511 122.820 -0.022 0.000 2.511 153 A HA 0.083 4.404 4.320 0.001 0.000 0.242 153 A C 0.425 177.995 177.584 -0.023 0.000 1.069 153 A CA 0.264 52.289 52.037 -0.019 0.000 0.763 153 A CB 0.473 19.463 19.000 -0.016 0.000 1.001 153 A HN 0.258 nan 8.150 nan 0.000 0.498 154 Q N 1.346 121.136 119.800 -0.015 0.000 2.316 154 Q HA 0.510 4.850 4.340 0.001 0.000 0.264 154 Q C -0.835 175.164 176.000 -0.001 0.000 0.987 154 Q CA -0.705 55.091 55.803 -0.011 0.000 0.852 154 Q CB 1.772 30.509 28.738 -0.002 0.000 1.287 154 Q HN 0.735 nan 8.270 nan 0.000 0.448 155 M N 1.264 120.871 119.600 0.012 0.000 2.537 155 M HA 0.453 4.933 4.480 0.001 0.000 0.324 155 M C -0.298 176.004 176.300 0.004 0.000 1.187 155 M CA -0.556 54.735 55.300 -0.014 0.000 0.993 155 M CB 1.529 34.118 32.600 -0.018 0.000 1.666 155 M HN 0.405 nan 8.290 nan 0.000 0.461 156 T N 1.330 115.833 114.554 -0.084 0.000 2.771 156 T HA 0.512 4.863 4.350 0.001 0.000 0.281 156 T C -0.817 173.780 174.700 -0.172 0.000 0.982 156 T CA -0.449 61.639 62.100 -0.020 0.000 0.978 156 T CB 0.400 69.272 68.868 0.007 0.000 0.930 156 T HN 0.451 nan 8.240 nan 0.000 0.447 157 H N 0.695 119.833 119.070 0.114 0.000 2.539 157 H HA 0.463 5.020 4.556 0.001 0.000 0.332 157 H C 0.083 175.464 175.328 0.089 0.000 1.031 157 H CA -0.362 55.744 56.048 0.097 0.000 1.206 157 H CB 1.008 30.853 29.762 0.138 0.000 1.446 157 H HN 0.500 nan 8.280 nan 0.000 0.496 158 S N 2.094 117.845 115.700 0.085 0.000 2.562 158 S HA 0.276 4.747 4.470 0.001 0.000 0.281 158 S C -0.172 174.451 174.600 0.037 0.000 1.333 158 S CA -0.488 57.722 58.200 0.017 0.000 1.052 158 S CB 0.571 63.583 63.200 -0.313 0.000 0.884 158 S HN 0.329 nan 8.310 nan 0.000 0.506 159 V N 2.145 122.153 119.914 0.158 0.000 2.524 159 V HA 0.625 4.745 4.120 0.001 0.000 0.297 159 V C -0.128 176.170 176.094 0.340 0.000 1.035 159 V CA -0.768 61.653 62.300 0.201 0.000 0.867 159 V CB 1.442 33.426 31.823 0.267 0.000 1.004 159 V HN 0.979 nan 8.190 nan 0.000 0.426 160 A N 4.785 127.757 122.820 0.254 0.000 2.305 160 A HA 0.888 5.209 4.320 0.001 0.000 0.322 160 A C -0.689 177.079 177.584 0.308 0.000 1.187 160 A CA -0.525 51.737 52.037 0.375 0.000 0.825 160 A CB 1.442 20.601 19.000 0.265 0.000 1.164 160 A HN 0.695 nan 8.150 nan 0.000 0.498 161 V N 3.894 124.007 119.914 0.331 0.000 2.448 161 V HA 0.421 4.541 4.120 0.001 0.000 0.295 161 V C -0.496 175.717 176.094 0.198 0.000 1.025 161 V CA -0.801 61.654 62.300 0.258 0.000 0.859 161 V CB 1.538 33.511 31.823 0.251 0.000 0.988 161 V HN 0.912 nan 8.190 nan 0.000 0.431 162 N N 2.937 121.743 118.700 0.178 0.000 2.295 162 N HA 0.549 5.289 4.740 0.001 0.000 0.293 162 N C -1.208 174.310 175.510 0.013 0.000 1.040 162 N CA -0.329 52.746 53.050 0.042 0.000 0.840 162 N CB 2.742 41.244 38.487 0.026 0.000 1.468 162 N HN 0.348 nan 8.380 nan 0.000 0.478 163 V N 2.788 122.616 119.914 -0.144 0.000 2.472 163 V HA 0.391 4.512 4.120 0.001 0.000 0.290 163 V C -1.005 174.909 176.094 -0.301 0.000 1.037 163 V CA -0.448 61.809 62.300 -0.070 0.000 0.908 163 V CB 0.665 32.465 31.823 -0.038 0.000 0.985 163 V HN 0.494 nan 8.190 nan 0.000 0.454 164 Y N 6.001 126.264 120.300 -0.062 0.000 2.345 164 Y HA 0.435 4.985 4.550 0.001 0.000 0.331 164 Y C -1.945 173.914 175.900 -0.069 0.000 0.959 164 Y CA -2.764 55.235 58.100 -0.168 0.000 1.204 164 Y CB 1.521 39.725 38.460 -0.426 0.000 1.135 164 Y HN 0.474 nan 8.280 nan 0.000 0.477 165 P HA 0.073 nan 4.420 nan 0.000 0.271 165 P C -0.186 177.159 177.300 0.075 0.000 1.233 165 P CA -0.160 62.962 63.100 0.037 0.000 0.789 165 P CB 0.958 32.660 31.700 0.003 0.000 0.951 166 A N 1.783 124.631 122.820 0.046 0.000 2.466 166 A HA 0.464 4.784 4.320 0.001 0.000 0.238 166 A C 0.815 178.430 177.584 0.052 0.000 1.074 166 A CA 0.562 52.620 52.037 0.036 0.000 0.774 166 A CB -0.643 18.348 19.000 -0.014 0.000 1.015 166 A HN 0.726 nan 8.150 nan 0.000 0.498 167 T N -2.156 112.432 114.554 0.056 0.000 2.831 167 T HA 0.492 4.843 4.350 0.001 0.000 0.287 167 T C 1.105 175.822 174.700 0.028 0.000 1.070 167 T CA 0.107 62.244 62.100 0.061 0.000 1.010 167 T CB 0.851 69.785 68.868 0.110 0.000 1.264 167 T HN 0.477 nan 8.240 nan 0.000 0.532 168 S N 0.246 115.964 115.700 0.030 0.000 2.380 168 S HA -0.129 4.342 4.470 0.001 0.000 0.229 168 S C 1.618 176.227 174.600 0.016 0.000 1.043 168 S CA 1.397 59.609 58.200 0.020 0.000 1.038 168 S CB -0.397 62.818 63.200 0.024 0.000 0.872 168 S HN 0.671 nan 8.310 nan 0.000 0.456 169 R N -0.831 119.684 120.500 0.024 0.000 2.472 169 R HA 0.444 4.785 4.340 0.001 0.000 0.279 169 R C -0.415 175.898 176.300 0.022 0.000 0.953 169 R CA -0.065 56.055 56.100 0.033 0.000 1.088 169 R CB 0.452 30.778 30.300 0.043 0.000 1.197 169 R HN 0.270 nan 8.270 nan 0.000 0.536 170 M N 1.346 120.933 119.600 -0.021 0.000 2.378 170 M HA 0.418 4.898 4.480 0.001 0.000 0.289 170 M C -2.758 173.459 176.300 -0.138 0.000 1.136 170 M CA -2.379 52.882 55.300 -0.066 0.000 0.917 170 M CB 2.392 35.001 32.600 0.015 0.000 1.669 170 M HN -0.226 nan 8.290 nan 0.000 0.461 171 P HA 0.206 nan 4.420 nan 0.000 0.276 171 P C -1.387 175.862 177.300 -0.084 0.000 1.261 171 P CA -0.478 62.445 63.100 -0.295 0.000 0.800 171 P CB 0.650 31.994 31.700 -0.592 0.000 1.066 172 K N 0.617 120.993 120.400 -0.041 0.000 2.485 172 K HA 0.187 4.507 4.320 0.001 0.000 0.277 172 K C -0.853 175.804 176.600 0.095 0.000 0.990 172 K CA 0.088 56.404 56.287 0.048 0.000 0.994 172 K CB -0.077 32.440 32.500 0.028 0.000 0.906 172 K HN 0.244 nan 8.250 nan 0.000 0.488 173 L N 2.489 123.826 121.223 0.190 0.000 2.434 173 L HA 0.375 4.715 4.340 0.001 0.000 0.260 173 L C -0.872 176.180 176.870 0.304 0.000 0.983 173 L CA -0.267 54.720 54.840 0.245 0.000 0.820 173 L CB 2.449 44.684 42.059 0.294 0.000 1.361 173 L HN 0.676 nan 8.230 nan 0.000 0.410 174 T N 3.771 118.509 114.554 0.306 0.000 2.792 174 T HA 0.683 5.033 4.350 0.001 0.000 0.280 174 T C -0.332 174.605 174.700 0.395 0.000 0.990 174 T CA -0.180 62.106 62.100 0.309 0.000 0.960 174 T CB 0.688 69.678 68.868 0.203 0.000 0.939 174 T HN 0.264 nan 8.240 nan 0.000 0.439 175 I N 3.256 124.075 120.570 0.415 0.000 2.404 175 I HA 0.497 4.667 4.170 0.001 0.000 0.293 175 I C -0.524 175.793 176.117 0.335 0.000 0.992 175 I CA -1.080 60.455 61.300 0.391 0.000 1.149 175 I CB 1.904 40.141 38.000 0.394 0.000 1.315 175 I HN 0.233 nan 8.210 nan 0.000 0.446 176 V N 7.095 127.201 119.914 0.321 0.000 2.409 176 V HA 0.387 4.507 4.120 0.001 0.000 0.291 176 V C -0.151 176.043 176.094 0.167 0.000 1.020 176 V CA -0.654 61.804 62.300 0.264 0.000 0.848 176 V CB 2.016 34.030 31.823 0.318 0.000 0.990 176 V HN 0.394 nan 8.190 nan 0.000 0.430 177 V N 5.768 125.756 119.914 0.122 0.000 2.409 177 V HA 0.462 4.583 4.120 0.001 0.000 0.291 177 V C -0.173 175.932 176.094 0.017 0.000 1.020 177 V CA -0.600 61.714 62.300 0.024 0.000 0.848 177 V CB 1.909 33.729 31.823 -0.005 0.000 0.990 177 V HN 0.610 nan 8.190 nan 0.000 0.430 178 V N 3.404 123.313 119.914 -0.009 0.000 2.427 178 V HA 0.360 4.481 4.120 0.001 0.000 0.286 178 V C -0.046 176.042 176.094 -0.010 0.000 1.034 178 V CA -0.577 61.728 62.300 0.008 0.000 0.893 178 V CB 1.840 33.658 31.823 -0.007 0.000 0.982 178 V HN 0.861 nan 8.190 nan 0.000 0.452 179 D N 3.215 123.621 120.400 0.009 0.000 2.317 179 D HA 0.106 4.746 4.640 0.001 0.000 0.252 179 D C 1.403 177.796 176.300 0.155 0.000 1.174 179 D CA 0.245 54.254 54.000 0.016 0.000 0.866 179 D CB 1.921 42.688 40.800 -0.055 0.000 1.127 179 D HN 0.761 nan 8.370 nan 0.000 0.467 180 T N 1.413 116.035 114.554 0.112 0.000 2.995 180 T HA 0.005 4.355 4.350 0.001 0.000 0.269 180 T C 1.287 176.133 174.700 0.242 0.000 1.091 180 T CA 0.138 62.339 62.100 0.169 0.000 1.128 180 T CB 0.116 69.031 68.868 0.078 0.000 0.891 180 T HN 0.284 nan 8.240 nan 0.000 0.492 181 I N 4.612 125.260 120.570 0.131 0.000 2.337 181 I HA 0.328 4.498 4.170 0.001 0.000 0.291 181 I C -2.193 173.904 176.117 -0.033 0.000 1.046 181 I CA -3.285 58.052 61.300 0.062 0.000 1.324 181 I CB 0.558 38.580 38.000 0.036 0.000 1.409 181 I HN 0.114 nan 8.210 nan 0.000 0.494 182 P HA 0.073 nan 4.420 nan 0.000 0.272 182 P C 1.115 178.312 177.300 -0.172 0.000 1.223 182 P CA -0.204 62.671 63.100 -0.376 0.000 0.784 182 P CB 1.475 32.926 31.700 -0.415 0.000 0.923 183 V N 1.985 121.808 119.914 -0.152 0.000 2.380 183 V HA -0.243 3.878 4.120 0.001 0.000 0.251 183 V C 2.166 178.228 176.094 -0.053 0.000 1.063 183 V CA 2.111 64.368 62.300 -0.072 0.000 1.055 183 V CB -1.448 30.352 31.823 -0.038 0.000 0.657 183 V HN 0.547 nan 8.190 nan 0.000 0.455 184 E N -0.207 119.954 120.200 -0.064 0.000 2.401 184 E HA -0.050 4.301 4.350 0.001 0.000 0.199 184 E C 1.467 178.046 176.600 -0.034 0.000 1.023 184 E CA 0.775 57.150 56.400 -0.042 0.000 0.859 184 E CB -0.056 29.619 29.700 -0.042 0.000 0.780 184 E HN 0.548 nan 8.360 nan 0.000 0.523 185 L N -0.194 121.007 121.223 -0.037 0.000 3.184 185 L HA 0.191 4.532 4.340 0.001 0.000 0.283 185 L C 0.041 176.906 176.870 -0.009 0.000 1.218 185 L CA -0.380 54.449 54.840 -0.019 0.000 1.028 185 L CB 0.406 42.459 42.059 -0.010 0.000 1.400 185 L HN -0.134 nan 8.230 nan 0.000 0.591 186 K N 1.142 121.533 120.400 -0.015 0.000 2.295 186 K HA 0.350 4.671 4.320 0.001 0.000 0.270 186 K C 0.015 176.606 176.600 -0.015 0.000 1.011 186 K CA 0.123 56.411 56.287 0.002 0.000 0.953 186 K CB 1.680 34.177 32.500 -0.005 0.000 0.956 186 K HN -0.072 nan 8.250 nan 0.000 0.477 187 S N 0.100 115.794 115.700 -0.010 0.000 2.677 187 S HA 0.460 4.931 4.470 0.001 0.000 0.304 187 S C -0.613 173.865 174.600 -0.203 0.000 1.108 187 S CA -0.863 57.242 58.200 -0.158 0.000 0.944 187 S CB 1.649 64.671 63.200 -0.297 0.000 1.127 187 S HN 0.630 nan 8.310 nan 0.000 0.511 188 S N 0.717 116.211 115.700 -0.344 0.000 2.503 188 S HA 0.802 5.272 4.470 0.001 0.000 0.301 188 S C -1.639 172.705 174.600 -0.425 0.000 1.087 188 S CA -0.619 57.456 58.200 -0.208 0.000 1.042 188 S CB 0.545 63.694 63.200 -0.085 0.000 1.043 188 S HN 0.567 nan 8.310 nan 0.000 0.489 189 Y N 0.675 120.975 120.300 0.001 0.000 2.524 189 Y HA 0.605 5.156 4.550 0.001 0.000 0.344 189 Y C 0.478 176.381 175.900 0.005 0.000 1.012 189 Y CA -1.217 56.885 58.100 0.003 0.000 1.068 189 Y CB 1.578 40.040 38.460 0.004 0.000 1.249 189 Y HN 0.562 nan 8.280 nan 0.000 0.468 190 M N 0.000 119.692 119.600 0.153 0.000 2.572 190 M HA 0.000 4.481 4.480 0.001 0.000 0.227 190 M CA 0.000 55.354 55.300 0.090 0.000 0.988 190 M CB 0.000 32.634 32.600 0.057 0.000 1.302 190 M HN 0.000 nan 8.290 nan 0.000 0.411