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 2otj_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.821 174.900 -0.132 0.000 0.946 1 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 2 I N -1.769 118.691 120.570 -0.184 0.000 3.110 2 I HA 0.854 5.024 4.170 0.000 0.000 0.314 2 I C 0.090 176.053 176.117 -0.257 0.000 1.020 2 I CA -0.629 60.516 61.300 -0.258 0.000 1.169 2 I CB 1.724 39.474 38.000 -0.417 0.000 1.437 2 I HN 0.373 nan 8.210 nan 0.000 0.595 3 S N 0.183 115.727 115.700 -0.261 0.000 2.632 3 S HA 0.491 4.961 4.470 0.000 0.000 0.289 3 S C -1.162 173.295 174.600 -0.238 0.000 1.115 3 S CA -0.455 57.608 58.200 -0.227 0.000 0.889 3 S CB 1.226 64.369 63.200 -0.096 0.000 1.116 3 S HN 0.459 nan 8.310 nan 0.000 0.486 4 Y N 2.158 122.436 120.300 -0.037 0.000 2.677 4 Y HA 0.008 4.558 4.550 0.000 0.000 0.335 4 Y C 1.906 177.781 175.900 -0.041 0.000 1.162 4 Y CA 0.017 58.106 58.100 -0.018 0.000 1.483 4 Y CB 0.172 38.624 38.460 -0.013 0.000 1.209 4 Y HN 0.754 nan 8.280 nan 0.000 0.528 5 S N 0.799 116.552 115.700 0.087 0.000 2.607 5 S HA 0.157 4.627 4.470 0.000 0.000 0.224 5 S C 0.209 174.773 174.600 -0.061 0.000 0.969 5 S CA -0.158 58.059 58.200 0.027 0.000 0.927 5 S CB -0.264 62.992 63.200 0.094 0.000 0.772 5 S HN 0.282 nan 8.310 nan 0.000 0.533 6 V N 1.481 121.326 119.914 -0.116 0.000 2.789 6 V HA 0.353 4.473 4.120 0.000 0.000 0.311 6 V C -0.327 175.708 176.094 -0.097 0.000 1.073 6 V CA -1.107 61.076 62.300 -0.195 0.000 0.921 6 V CB 2.096 33.628 31.823 -0.485 0.000 1.009 6 V HN 0.318 nan 8.190 nan 0.000 0.426 7 E N 2.158 122.311 120.200 -0.079 0.000 2.404 7 E HA 0.556 4.906 4.350 0.000 0.000 0.261 7 E C -0.177 176.376 176.600 -0.078 0.000 1.074 7 E CA -0.028 56.336 56.400 -0.059 0.000 0.917 7 E CB 1.059 30.733 29.700 -0.043 0.000 0.965 7 E HN 0.854 nan 8.360 nan 0.000 0.433 8 A N 2.644 125.416 122.820 -0.081 0.000 2.437 8 A HA 0.163 4.483 4.320 0.000 0.000 0.293 8 A C -1.258 176.284 177.584 -0.069 0.000 1.038 8 A CA -0.816 51.164 52.037 -0.094 0.000 0.708 8 A CB 1.325 20.230 19.000 -0.158 0.000 1.251 8 A HN 0.570 nan 8.150 nan 0.000 0.409 9 D N 4.832 125.204 120.400 -0.047 0.000 2.346 9 D HA 0.174 4.814 4.640 0.000 0.000 0.260 9 D C -1.063 175.232 176.300 -0.010 0.000 1.252 9 D CA -1.489 52.499 54.000 -0.020 0.000 0.895 9 D CB 1.295 42.093 40.800 -0.004 0.000 1.097 9 D HN 0.270 nan 8.370 nan 0.000 0.489 10 P HA -0.157 nan 4.420 nan 0.000 0.217 10 P C 0.565 177.928 177.300 0.105 0.000 1.148 10 P CA 0.882 63.997 63.100 0.026 0.000 0.828 10 P CB 0.517 32.227 31.700 0.018 0.000 0.783 11 D N -0.342 120.118 120.400 0.099 0.000 2.264 11 D HA -0.055 4.585 4.640 0.000 0.000 0.208 11 D C 1.398 177.878 176.300 0.300 0.000 0.966 11 D CA 1.647 55.734 54.000 0.146 0.000 0.864 11 D CB -0.357 40.483 40.800 0.067 0.000 0.933 11 D HN 0.355 nan 8.370 nan 0.000 0.499 12 T N -3.381 111.306 114.554 0.222 0.000 3.393 12 T HA 0.283 4.633 4.350 0.000 0.000 0.298 12 T C 0.195 174.846 174.700 -0.081 0.000 1.004 12 T CA -0.524 61.699 62.100 0.205 0.000 0.956 12 T CB 0.673 69.607 68.868 0.110 0.000 1.182 12 T HN -0.218 nan 8.240 nan 0.000 0.497 13 T N 1.272 115.728 114.554 -0.164 0.000 2.916 13 T HA 0.745 5.095 4.350 0.000 0.000 0.305 13 T C -1.690 172.805 174.700 -0.342 0.000 1.119 13 T CA -0.346 61.583 62.100 -0.286 0.000 1.008 13 T CB 1.704 70.479 68.868 -0.154 0.000 1.129 13 T HN 0.538 nan 8.240 nan 0.000 0.480 14 A N 3.171 125.791 122.820 -0.334 0.000 2.371 14 A HA 0.856 5.176 4.320 0.000 0.000 0.311 14 A C -0.768 176.720 177.584 -0.161 0.000 1.068 14 A CA -0.707 51.192 52.037 -0.230 0.000 0.744 14 A CB 1.202 20.054 19.000 -0.247 0.000 1.239 14 A HN 0.731 nan 8.150 nan 0.000 0.435 15 K N 0.173 120.496 120.400 -0.129 0.000 2.281 15 K HA 0.857 5.177 4.320 0.000 0.000 0.242 15 K C -0.676 175.944 176.600 0.034 0.000 0.971 15 K CA -0.533 55.675 56.287 -0.132 0.000 0.834 15 K CB 2.533 34.800 32.500 -0.388 0.000 1.181 15 K HN 1.042 nan 8.250 nan 0.000 0.435 16 A N 1.811 124.730 122.820 0.164 0.000 2.605 16 A HA 0.738 5.058 4.320 0.000 0.000 0.294 16 A C -1.595 176.102 177.584 0.188 0.000 1.062 16 A CA -0.707 51.422 52.037 0.154 0.000 0.682 16 A CB 1.513 20.556 19.000 0.072 0.000 1.278 16 A HN 0.621 nan 8.150 nan 0.000 0.410 17 M N 1.147 120.794 119.600 0.078 0.000 2.520 17 M HA 0.488 4.968 4.480 0.000 0.000 0.280 17 M C -1.821 174.448 176.300 -0.052 0.000 1.232 17 M CA -0.333 54.959 55.300 -0.013 0.000 0.892 17 M CB 2.346 34.896 32.600 -0.083 0.000 1.728 17 M HN 0.633 nan 8.290 nan 0.000 0.475 18 L N 2.219 123.388 121.223 -0.090 0.000 2.346 18 L HA 0.682 5.022 4.340 0.000 0.000 0.274 18 L C -0.645 176.180 176.870 -0.075 0.000 1.007 18 L CA -1.052 53.733 54.840 -0.091 0.000 0.818 18 L CB 1.713 43.685 42.059 -0.144 0.000 1.284 18 L HN 0.567 nan 8.230 nan 0.000 0.424 19 R N 1.772 122.237 120.500 -0.057 0.000 2.621 19 R HA 0.269 4.609 4.340 0.000 0.000 0.292 19 R C -0.315 175.962 176.300 -0.038 0.000 0.969 19 R CA -0.794 55.274 56.100 -0.052 0.000 0.887 19 R CB 1.601 31.871 30.300 -0.050 0.000 1.180 19 R HN 0.631 nan 8.270 nan 0.000 0.450 20 E N 1.329 121.506 120.200 -0.039 0.000 2.325 20 E HA -0.254 4.096 4.350 0.000 0.000 0.232 20 E C -0.383 176.206 176.600 -0.019 0.000 1.276 20 E CA 0.753 57.133 56.400 -0.032 0.000 0.717 20 E CB -0.436 29.246 29.700 -0.031 0.000 1.192 20 E HN 0.164 nan 8.360 nan 0.000 0.380 21 R N 1.053 121.546 120.500 -0.013 0.000 2.449 21 R HA 0.069 4.409 4.340 0.000 0.000 0.296 21 R C 0.446 176.755 176.300 0.014 0.000 1.047 21 R CA 0.307 56.409 56.100 0.004 0.000 1.018 21 R CB 0.341 30.646 30.300 0.009 0.000 0.962 21 R HN 0.317 nan 8.270 nan 0.000 0.428 22 Q N 4.515 124.325 119.800 0.016 0.000 2.553 22 Q HA 0.237 4.577 4.340 0.000 0.000 0.221 22 Q C 0.208 176.228 176.000 0.034 0.000 1.219 22 Q CA 0.141 55.954 55.803 0.016 0.000 0.955 22 Q CB 0.358 29.104 28.738 0.014 0.000 1.399 22 Q HN 0.492 nan 8.270 nan 0.000 0.551 23 M N -1.943 117.684 119.600 0.044 0.000 2.880 23 M HA 0.449 4.929 4.480 0.000 0.000 0.269 23 M C -0.773 175.559 176.300 0.053 0.000 1.248 23 M CA -1.043 54.298 55.300 0.068 0.000 0.821 23 M CB 1.750 34.419 32.600 0.114 0.000 1.650 23 M HN 0.046 nan 8.290 nan 0.000 0.479 24 S N 0.771 116.488 115.700 0.028 0.000 2.481 24 S HA 0.152 4.622 4.470 0.000 0.000 0.282 24 S C 0.342 174.943 174.600 0.001 0.000 1.243 24 S CA -0.371 57.764 58.200 -0.108 0.000 1.078 24 S CB -0.157 62.731 63.200 -0.520 0.000 0.916 24 S HN 0.627 nan 8.310 nan 0.000 0.495 25 F N 5.956 125.815 119.950 -0.151 0.000 2.113 25 F HA 0.033 4.560 4.527 0.000 0.000 0.297 25 F C 1.898 177.607 175.800 -0.152 0.000 1.103 25 F CA 1.631 59.565 58.000 -0.109 0.000 1.248 25 F CB -0.399 38.528 39.000 -0.122 0.000 0.999 25 F HN 0.665 nan 8.300 nan 0.000 0.475 26 K N -0.657 119.507 120.400 -0.393 0.000 2.103 26 K HA -0.224 4.096 4.320 0.000 0.000 0.207 26 K C 1.958 178.328 176.600 -0.383 0.000 1.048 26 K CA 2.038 57.978 56.287 -0.579 0.000 0.930 26 K CB -0.602 31.470 32.500 -0.713 0.000 0.716 26 K HN 0.523 nan 8.250 nan 0.000 0.444 27 H N -0.443 118.448 119.070 -0.299 0.000 2.423 27 H HA -0.004 4.552 4.556 0.000 0.000 0.297 27 H C 2.217 177.406 175.328 -0.231 0.000 1.075 27 H CA 0.738 56.627 56.048 -0.266 0.000 1.342 27 H CB 0.300 30.034 29.762 -0.047 0.000 1.395 27 H HN 0.106 nan 8.280 nan 0.000 0.530 28 S N 0.668 116.352 115.700 -0.026 0.000 2.383 28 S HA -0.113 4.357 4.470 0.000 0.000 0.227 28 S C 1.852 176.375 174.600 -0.128 0.000 1.026 28 S CA 0.980 59.207 58.200 0.044 0.000 0.981 28 S CB -0.005 63.361 63.200 0.275 0.000 0.818 28 S HN 0.393 nan 8.310 nan 0.000 0.472 29 K N 1.680 121.887 120.400 -0.322 0.000 2.063 29 K HA -0.042 4.278 4.320 0.000 0.000 0.208 29 K C 2.442 178.882 176.600 -0.266 0.000 1.048 29 K CA 1.261 57.350 56.287 -0.329 0.000 0.928 29 K CB -0.371 31.879 32.500 -0.417 0.000 0.713 29 K HN 0.335 nan 8.250 nan 0.000 0.442 30 A N 1.647 124.290 122.820 -0.295 0.000 1.877 30 A HA -0.164 4.156 4.320 0.000 0.000 0.216 30 A C 2.174 179.633 177.584 -0.208 0.000 1.186 30 A CA 1.393 53.271 52.037 -0.266 0.000 0.620 30 A CB -0.646 18.125 19.000 -0.382 0.000 0.822 30 A HN 0.173 nan 8.150 nan 0.000 0.443 31 I N -0.334 120.070 120.570 -0.277 0.000 2.142 31 I HA -0.282 3.888 4.170 0.000 0.000 0.240 31 I C 3.031 178.913 176.117 -0.392 0.000 1.078 31 I CA 1.038 62.104 61.300 -0.390 0.000 1.343 31 I CB -0.567 36.938 38.000 -0.825 0.000 1.046 31 I HN 0.379 nan 8.210 nan 0.000 0.405 32 A N 1.181 123.789 122.820 -0.355 0.000 1.849 32 A HA -0.309 4.011 4.320 0.000 0.000 0.217 32 A C 2.450 179.957 177.584 -0.129 0.000 1.202 32 A CA 2.326 54.299 52.037 -0.106 0.000 0.629 32 A CB -0.968 18.047 19.000 0.026 0.000 0.834 32 A HN 0.394 nan 8.150 nan 0.000 0.447 33 R N -0.402 120.006 120.500 -0.153 0.000 2.134 33 R HA -0.288 4.052 4.340 0.000 0.000 0.248 33 R C 2.088 178.294 176.300 -0.158 0.000 1.143 33 R CA 2.405 58.413 56.100 -0.153 0.000 0.957 33 R CB -0.354 29.839 30.300 -0.178 0.000 0.867 33 R HN 0.558 nan 8.270 nan 0.000 0.441 34 E N 0.800 120.895 120.200 -0.176 0.000 2.106 34 E HA -0.141 4.209 4.350 0.000 0.000 0.192 34 E C 1.860 178.288 176.600 -0.286 0.000 0.984 34 E CA 1.653 57.923 56.400 -0.216 0.000 0.806 34 E CB -0.198 29.392 29.700 -0.182 0.000 0.750 34 E HN 0.704 nan 8.360 nan 0.000 0.458 35 I N -2.182 118.252 120.570 -0.225 0.000 3.728 35 I HA 0.173 4.343 4.170 0.000 0.000 0.307 35 I C 0.833 176.887 176.117 -0.105 0.000 1.276 35 I CA -0.280 60.908 61.300 -0.188 0.000 1.285 35 I CB -0.060 37.887 38.000 -0.088 0.000 1.038 35 I HN -0.171 nan 8.210 nan 0.000 0.445 36 K N 2.235 122.580 120.400 -0.092 0.000 2.412 36 K HA 0.282 4.602 4.320 0.000 0.000 0.281 36 K C 1.071 177.633 176.600 -0.062 0.000 1.027 36 K CA 1.135 57.387 56.287 -0.059 0.000 0.989 36 K CB 0.362 32.824 32.500 -0.063 0.000 0.935 36 K HN 0.517 nan 8.250 nan 0.000 0.475 37 G N 3.311 112.088 108.800 -0.038 0.000 2.254 37 G HA2 -0.240 3.720 3.960 0.000 0.000 0.225 37 G HA3 -0.240 3.720 3.960 0.000 0.000 0.225 37 G C -0.178 174.700 174.900 -0.038 0.000 1.003 37 G CA -0.107 44.971 45.100 -0.036 0.000 0.622 37 G HN 0.597 nan 8.290 nan 0.000 0.507 38 K N 1.101 121.471 120.400 -0.050 0.000 2.168 38 K HA 0.494 4.814 4.320 0.000 0.000 0.258 38 K C 0.309 176.900 176.600 -0.015 0.000 1.010 38 K CA 0.074 56.334 56.287 -0.044 0.000 0.929 38 K CB 0.543 33.001 32.500 -0.070 0.000 0.998 38 K HN 0.086 nan 8.250 nan 0.000 0.479 39 T N 1.475 116.026 114.554 -0.005 0.000 2.919 39 T HA 0.071 4.421 4.350 0.000 0.000 0.302 39 T C 1.444 176.155 174.700 0.019 0.000 1.031 39 T CA 0.046 62.151 62.100 0.007 0.000 1.127 39 T CB 1.264 70.139 68.868 0.012 0.000 0.952 39 T HN 0.689 nan 8.240 nan 0.000 0.540 40 A N 3.714 126.546 122.820 0.021 0.000 1.915 40 A HA -0.134 4.186 4.320 0.000 0.000 0.220 40 A C 2.449 180.062 177.584 0.047 0.000 1.198 40 A CA 2.472 54.529 52.037 0.034 0.000 0.647 40 A CB -1.394 17.623 19.000 0.028 0.000 0.825 40 A HN 0.945 nan 8.150 nan 0.000 0.456 41 G N -0.984 107.841 108.800 0.042 0.000 2.402 41 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 41 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 41 G C 1.402 176.336 174.900 0.057 0.000 1.162 41 G CA 0.938 46.066 45.100 0.048 0.000 0.777 41 G HN 0.680 nan 8.290 nan 0.000 0.539 42 E N 0.625 120.854 120.200 0.048 0.000 2.085 42 E HA -0.115 4.235 4.350 0.000 0.000 0.194 42 E C 2.915 179.569 176.600 0.090 0.000 0.994 42 E CA 0.837 57.270 56.400 0.055 0.000 0.801 42 E CB -0.204 29.511 29.700 0.024 0.000 0.743 42 E HN 0.416 nan 8.360 nan 0.000 0.453 43 A N 0.982 123.849 122.820 0.078 0.000 1.877 43 A HA -0.171 4.149 4.320 0.000 0.000 0.216 43 A C 2.547 180.232 177.584 0.168 0.000 1.186 43 A CA 1.443 53.551 52.037 0.119 0.000 0.620 43 A CB -0.795 18.261 19.000 0.093 0.000 0.822 43 A HN 0.123 nan 8.150 nan 0.000 0.443 44 V N 0.882 120.867 119.914 0.119 0.000 2.287 44 V HA -0.279 3.841 4.120 0.000 0.000 0.248 44 V C 2.201 178.351 176.094 0.094 0.000 1.053 44 V CA 2.334 64.695 62.300 0.102 0.000 1.027 44 V CB -0.918 30.950 31.823 0.076 0.000 0.646 44 V HN 0.524 nan 8.190 nan 0.000 0.447 45 D N -1.131 119.325 120.400 0.094 0.000 2.123 45 D HA -0.211 4.429 4.640 0.000 0.000 0.196 45 D C 1.922 178.278 176.300 0.094 0.000 0.992 45 D CA 1.756 55.803 54.000 0.080 0.000 0.833 45 D CB -0.276 40.571 40.800 0.078 0.000 0.954 45 D HN 0.600 nan 8.370 nan 0.000 0.455 46 Y N 1.736 122.047 120.300 0.019 0.000 2.070 46 Y HA -0.165 4.385 4.550 0.000 0.000 0.279 46 Y C 2.343 178.254 175.900 0.018 0.000 1.134 46 Y CA 1.367 59.475 58.100 0.015 0.000 1.113 46 Y CB -0.615 37.847 38.460 0.004 0.000 0.981 46 Y HN -0.134 nan 8.280 nan 0.000 0.487 47 L N 0.169 121.387 121.223 -0.009 0.000 2.081 47 L HA -0.263 4.077 4.340 0.000 0.000 0.212 47 L C 2.317 179.126 176.870 -0.102 0.000 1.080 47 L CA 1.948 56.733 54.840 -0.092 0.000 0.754 47 L CB -0.652 41.451 42.059 0.073 0.000 0.893 47 L HN 0.365 nan 8.230 nan 0.000 0.433 48 E N 0.029 120.200 120.200 -0.048 0.000 2.106 48 E HA -0.168 4.182 4.350 0.000 0.000 0.192 48 E C 2.306 178.863 176.600 -0.073 0.000 0.984 48 E CA 1.012 57.390 56.400 -0.037 0.000 0.806 48 E CB -0.134 29.562 29.700 -0.006 0.000 0.750 48 E HN 0.502 nan 8.360 nan 0.000 0.458 49 A N 0.761 123.514 122.820 -0.111 0.000 2.015 49 A HA -0.107 4.213 4.320 0.000 0.000 0.219 49 A C 2.402 179.903 177.584 -0.138 0.000 1.163 49 A CA 0.864 52.831 52.037 -0.116 0.000 0.646 49 A CB -0.338 18.596 19.000 -0.111 0.000 0.806 49 A HN 0.101 nan 8.150 nan 0.000 0.448 50 V N 0.196 119.979 119.914 -0.217 0.000 2.323 50 V HA -0.227 3.893 4.120 0.000 0.000 0.244 50 V C 2.363 178.442 176.094 -0.026 0.000 1.041 50 V CA 1.880 64.106 62.300 -0.124 0.000 1.025 50 V CB -0.670 30.999 31.823 -0.256 0.000 0.656 50 V HN 0.574 nan 8.190 nan 0.000 0.451 51 I N 0.134 120.671 120.570 -0.056 0.000 2.361 51 I HA -0.211 3.959 4.170 0.000 0.000 0.251 51 I C 2.494 178.575 176.117 -0.060 0.000 1.133 51 I CA 1.435 62.716 61.300 -0.032 0.000 1.413 51 I CB -0.233 37.755 38.000 -0.020 0.000 1.073 51 I HN 0.322 nan 8.210 nan 0.000 0.424 52 E N 0.845 120.998 120.200 -0.079 0.000 2.371 52 E HA 0.000 4.350 4.350 0.000 0.000 0.194 52 E C 1.485 177.982 176.600 -0.171 0.000 1.012 52 E CA 0.822 57.163 56.400 -0.099 0.000 0.860 52 E CB 0.023 29.677 29.700 -0.076 0.000 0.811 52 E HN 0.413 nan 8.360 nan 0.000 0.502 53 G N 0.482 109.145 108.800 -0.228 0.000 2.141 53 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 53 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 53 G C 0.512 175.184 174.900 -0.380 0.000 0.982 53 G CA 0.480 45.253 45.100 -0.545 0.000 0.662 53 G HN 0.336 nan 8.290 nan 0.000 0.527 54 D N -0.524 119.791 120.400 -0.142 0.000 2.354 54 D HA 0.187 4.827 4.640 0.000 0.000 0.209 54 D C 0.991 177.312 176.300 0.036 0.000 1.015 54 D CA 0.827 54.794 54.000 -0.054 0.000 0.867 54 D CB 0.548 41.320 40.800 -0.047 0.000 0.933 54 D HN 0.484 nan 8.370 nan 0.000 0.520 55 Q N 0.815 120.660 119.800 0.074 0.000 2.275 55 Q HA 0.305 4.645 4.340 0.000 0.000 0.266 55 Q C -2.761 173.305 176.000 0.110 0.000 1.002 55 Q CA -1.882 53.959 55.803 0.063 0.000 0.761 55 Q CB 3.244 31.908 28.738 -0.122 0.000 1.255 55 Q HN -0.107 nan 8.270 nan 0.000 0.446 56 P HA 0.185 nan 4.420 nan 0.000 0.288 56 P C -0.824 176.411 177.300 -0.107 0.000 1.267 56 P CA -0.393 62.547 63.100 -0.267 0.000 0.815 56 P CB 1.446 32.965 31.700 -0.301 0.000 0.989 57 V N 5.640 125.455 119.914 -0.165 0.000 2.406 57 V HA 0.213 4.333 4.120 0.000 0.000 0.272 57 V C -2.021 174.146 176.094 0.122 0.000 1.043 57 V CA -1.946 60.403 62.300 0.082 0.000 0.915 57 V CB 0.847 32.763 31.823 0.155 0.000 0.988 57 V HN 0.525 nan 8.190 nan 0.000 0.466 58 P HA 0.126 nan 4.420 nan 0.000 0.267 58 P C -0.680 176.835 177.300 0.359 0.000 1.205 58 P CA 0.353 63.575 63.100 0.204 0.000 0.765 58 P CB 0.117 31.856 31.700 0.065 0.000 0.828 59 F N 3.307 123.294 119.950 0.061 0.000 2.310 59 F HA 0.247 4.774 4.527 0.000 0.000 0.365 59 F C 1.418 177.253 175.800 0.058 0.000 1.080 59 F CA -0.492 57.535 58.000 0.045 0.000 1.187 59 F CB 0.873 39.939 39.000 0.110 0.000 1.465 59 F HN 0.233 nan 8.300 nan 0.000 0.496 60 K N 1.211 121.483 120.400 -0.213 0.000 2.186 60 K HA -0.083 4.237 4.320 0.000 0.000 0.202 60 K C 1.632 178.046 176.600 -0.310 0.000 1.052 60 K CA 0.656 56.552 56.287 -0.651 0.000 0.965 60 K CB 0.293 32.148 32.500 -1.076 0.000 0.746 60 K HN 0.555 nan 8.250 nan 0.000 0.457 61 Q N -0.006 119.609 119.800 -0.308 0.000 2.388 61 Q HA 0.001 4.341 4.340 0.000 0.000 0.204 61 Q C 0.265 176.043 176.000 -0.370 0.000 0.946 61 Q CA 0.310 55.878 55.803 -0.391 0.000 0.880 61 Q CB 0.644 29.008 28.738 -0.624 0.000 0.997 61 Q HN 0.306 nan 8.270 nan 0.000 0.552 62 H N 1.917 120.941 119.070 -0.077 0.000 2.745 62 H HA 0.129 4.685 4.556 0.000 0.000 0.235 62 H C -0.400 174.997 175.328 0.115 0.000 1.815 62 H CA 0.032 56.060 56.048 -0.034 0.000 1.321 62 H CB -0.156 29.515 29.762 -0.150 0.000 1.716 62 H HN 0.444 nan 8.280 nan 0.000 0.546 63 N N -0.574 118.272 118.700 0.244 0.000 2.177 63 N HA -0.077 4.663 4.740 0.000 0.000 0.218 63 N C -0.015 175.630 175.510 0.225 0.000 1.182 63 N CA -0.360 52.883 53.050 0.322 0.000 0.882 63 N CB 0.065 38.784 38.487 0.386 0.000 1.052 63 N HN 0.070 nan 8.380 nan 0.000 0.519 64 S N -0.311 115.494 115.700 0.175 0.000 2.555 64 S HA 0.419 4.889 4.470 0.000 0.000 0.293 64 S C 1.445 176.108 174.600 0.106 0.000 1.248 64 S CA 0.149 58.422 58.200 0.122 0.000 1.096 64 S CB 0.090 63.349 63.200 0.098 0.000 0.881 64 S HN 0.735 nan 8.310 nan 0.000 0.498 65 G N 1.761 110.606 108.800 0.075 0.000 2.205 65 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 65 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 65 G C 0.123 175.046 174.900 0.040 0.000 0.980 65 G CA -0.065 45.062 45.100 0.046 0.000 0.632 65 G HN 1.141 nan 8.290 nan 0.000 0.533 66 V N 1.679 121.638 119.914 0.076 0.000 2.637 66 V HA 0.534 4.654 4.120 0.000 0.000 0.296 66 V C 1.509 177.611 176.094 0.012 0.000 1.046 66 V CA 0.273 62.603 62.300 0.050 0.000 1.066 66 V CB 1.121 32.999 31.823 0.092 0.000 0.968 66 V HN 0.735 nan 8.190 nan 0.000 0.483 67 G N 2.681 111.462 108.800 -0.032 0.000 2.539 67 G HA2 0.305 4.265 3.960 0.000 0.000 0.258 67 G HA3 0.305 4.265 3.960 0.000 0.000 0.258 67 G C -0.313 174.600 174.900 0.022 0.000 1.202 67 G CA -0.443 44.616 45.100 -0.068 0.000 0.851 67 G HN 0.841 nan 8.290 nan 0.000 0.556 68 H N 0.506 119.527 119.070 -0.083 0.000 2.707 68 H HA 0.240 4.796 4.556 0.000 0.000 0.359 68 H C -0.093 175.189 175.328 -0.077 0.000 1.113 68 H CA -0.199 55.789 56.048 -0.101 0.000 1.422 68 H CB 0.994 30.691 29.762 -0.110 0.000 1.443 68 H HN 0.088 nan 8.280 nan 0.000 0.591 69 K N 1.500 121.925 120.400 0.042 0.000 2.426 69 K HA 0.095 4.415 4.320 0.000 0.000 0.254 69 K C 0.743 177.347 176.600 0.007 0.000 0.936 69 K CA -0.381 55.912 56.287 0.011 0.000 0.801 69 K CB 2.079 34.552 32.500 -0.045 0.000 1.139 69 K HN 0.737 nan 8.250 nan 0.000 0.424 70 S N 2.250 117.963 115.700 0.022 0.000 2.382 70 S HA -0.163 4.307 4.470 0.000 0.000 0.228 70 S C 1.274 175.884 174.600 0.017 0.000 1.027 70 S CA 1.020 59.228 58.200 0.013 0.000 0.991 70 S CB -0.106 63.105 63.200 0.018 0.000 0.823 70 S HN 0.563 nan 8.310 nan 0.000 0.469 71 K N 0.913 121.332 120.400 0.032 0.000 2.504 71 K HA 0.162 4.482 4.320 0.000 0.000 0.195 71 K C -0.197 176.429 176.600 0.044 0.000 1.036 71 K CA 0.160 56.472 56.287 0.042 0.000 0.984 71 K CB -0.184 32.352 32.500 0.061 0.000 0.788 71 K HN 0.250 nan 8.250 nan 0.000 0.488 72 V N 2.673 122.607 119.914 0.033 0.000 2.439 72 V HA -0.018 4.102 4.120 0.000 0.000 0.271 72 V C -0.243 175.881 176.094 0.051 0.000 1.040 72 V CA -0.271 62.063 62.300 0.056 0.000 1.002 72 V CB 0.768 32.633 31.823 0.070 0.000 1.000 72 V HN 0.139 nan 8.190 nan 0.000 0.477 73 D N 3.752 124.191 120.400 0.065 0.000 2.233 73 D HA 0.557 5.197 4.640 0.000 0.000 0.240 73 D C 0.949 177.298 176.300 0.081 0.000 1.074 73 D CA 0.790 54.821 54.000 0.052 0.000 0.838 73 D CB 1.265 42.086 40.800 0.035 0.000 1.124 73 D HN 0.757 nan 8.370 nan 0.000 0.475 74 G N 3.476 112.320 108.800 0.072 0.000 2.205 74 G HA2 -0.270 3.690 3.960 0.000 0.000 0.261 74 G HA3 -0.270 3.690 3.960 0.000 0.000 0.261 74 G C -0.077 174.960 174.900 0.227 0.000 0.980 74 G CA 0.296 45.460 45.100 0.106 0.000 0.632 74 G HN 0.520 nan 8.290 nan 0.000 0.533 75 W N -0.184 121.075 121.300 -0.068 0.000 3.098 75 W HA 0.458 5.118 4.660 0.000 0.000 0.367 75 W C -0.045 176.391 176.519 -0.138 0.000 1.163 75 W CA 0.415 57.707 57.345 -0.088 0.000 1.113 75 W CB 1.075 30.498 29.460 -0.062 0.000 1.501 75 W HN 0.081 nan 8.180 nan 0.000 0.598 76 D N 0.494 120.306 120.400 -0.980 0.000 2.871 76 D HA 0.207 4.847 4.640 0.000 0.000 0.291 76 D C 0.331 176.361 176.300 -0.450 0.000 1.150 76 D CA 0.152 53.662 54.000 -0.818 0.000 0.999 76 D CB -0.592 39.381 40.800 -1.378 0.000 1.452 76 D HN 0.277 nan 8.370 nan 0.000 0.465 77 A N 0.079 122.682 122.820 -0.363 0.000 2.401 77 A HA 0.663 4.983 4.320 0.000 0.000 0.259 77 A C 0.511 178.190 177.584 0.159 0.000 1.103 77 A CA 0.409 52.490 52.037 0.074 0.000 0.789 77 A CB 0.398 19.537 19.000 0.231 0.000 1.035 77 A HN 0.507 nan 8.150 nan 0.000 0.491 78 G N 1.092 109.834 108.800 -0.097 0.000 2.646 78 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 78 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 78 G C -0.955 173.492 174.900 -0.755 0.000 1.445 78 G CA -0.710 44.183 45.100 -0.344 0.000 0.814 78 G HN 0.815 nan 8.290 nan 0.000 0.495 79 R N -1.503 118.320 120.500 -1.128 0.000 2.870 79 R HA 0.455 4.795 4.340 0.000 0.000 0.262 79 R C -1.454 174.219 176.300 -1.045 0.000 1.112 79 R CA -0.891 54.532 56.100 -1.129 0.000 0.976 79 R CB 1.640 31.275 30.300 -1.108 0.000 1.261 79 R HN 0.514 nan 8.270 nan 0.000 0.453 80 Y N 0.190 120.334 120.300 -0.260 0.000 2.747 80 Y HA 0.304 4.854 4.550 0.000 0.000 0.362 80 Y C -2.100 173.710 175.900 -0.150 0.000 1.026 80 Y CA -2.125 55.873 58.100 -0.171 0.000 1.135 80 Y CB 0.784 39.162 38.460 -0.135 0.000 1.175 80 Y HN 0.211 nan 8.280 nan 0.000 0.643 81 P HA -0.017 nan 4.420 nan 0.000 0.252 81 P C 0.570 177.868 177.300 -0.004 0.000 1.635 81 P CA 0.249 63.270 63.100 -0.131 0.000 1.206 81 P CB 0.113 31.686 31.700 -0.213 0.000 1.911 82 E N 1.941 122.159 120.200 0.030 0.000 2.204 82 E HA -0.233 4.117 4.350 0.000 0.000 0.195 82 E C 1.610 178.250 176.600 0.068 0.000 0.990 82 E CA 1.170 57.596 56.400 0.043 0.000 0.821 82 E CB -0.182 29.538 29.700 0.033 0.000 0.750 82 E HN 0.285 nan 8.360 nan 0.000 0.477 83 K N 0.594 121.051 120.400 0.094 0.000 1.995 83 K HA 0.043 4.363 4.320 0.000 0.000 0.207 83 K C 2.276 178.966 176.600 0.150 0.000 1.041 83 K CA 1.042 57.398 56.287 0.115 0.000 0.942 83 K CB -0.380 32.196 32.500 0.127 0.000 0.731 83 K HN 0.174 nan 8.250 nan 0.000 0.439 84 A N 0.556 123.492 122.820 0.193 0.000 1.978 84 A HA -0.166 4.154 4.320 0.000 0.000 0.220 84 A C 2.185 179.950 177.584 0.301 0.000 1.170 84 A CA 2.152 54.350 52.037 0.268 0.000 0.636 84 A CB -0.831 18.337 19.000 0.281 0.000 0.810 84 A HN 0.432 nan 8.150 nan 0.000 0.448 85 S N -0.818 114.972 115.700 0.151 0.000 2.382 85 S HA -0.145 4.325 4.470 0.000 0.000 0.228 85 S C 2.030 176.731 174.600 0.168 0.000 1.027 85 S CA 1.693 59.955 58.200 0.102 0.000 0.991 85 S CB -0.242 62.971 63.200 0.022 0.000 0.823 85 S HN 0.634 nan 8.310 nan 0.000 0.469 86 K N 0.718 121.201 120.400 0.139 0.000 2.057 86 K HA 0.022 4.342 4.320 0.000 0.000 0.206 86 K C 2.335 179.021 176.600 0.143 0.000 1.050 86 K CA 1.117 57.474 56.287 0.118 0.000 0.935 86 K CB -0.329 32.221 32.500 0.085 0.000 0.715 86 K HN 0.377 nan 8.250 nan 0.000 0.439 87 A N 0.619 123.543 122.820 0.173 0.000 1.972 87 A HA -0.149 4.171 4.320 0.000 0.000 0.219 87 A C 1.850 179.496 177.584 0.104 0.000 1.169 87 A CA 1.280 53.391 52.037 0.123 0.000 0.635 87 A CB -0.629 18.440 19.000 0.115 0.000 0.810 87 A HN 0.198 nan 8.150 nan 0.000 0.446 88 F N -0.192 119.789 119.950 0.052 0.000 2.259 88 F HA -0.010 4.517 4.527 0.000 0.000 0.298 88 F C 2.037 177.867 175.800 0.050 0.000 1.088 88 F CA 0.875 58.907 58.000 0.053 0.000 1.358 88 F CB -0.274 38.762 39.000 0.060 0.000 1.040 88 F HN 0.104 nan 8.300 nan 0.000 0.505 89 L N -0.527 120.825 121.223 0.215 0.000 2.083 89 L HA -0.224 4.116 4.340 0.000 0.000 0.209 89 L C 2.007 178.927 176.870 0.084 0.000 1.083 89 L CA 1.181 56.101 54.840 0.133 0.000 0.752 89 L CB -0.589 41.532 42.059 0.104 0.000 0.899 89 L HN 0.030 nan 8.230 nan 0.000 0.433 90 D N -0.056 120.382 120.400 0.064 0.000 2.117 90 D HA -0.184 4.456 4.640 0.000 0.000 0.197 90 D C 2.040 178.349 176.300 0.014 0.000 0.987 90 D CA 0.990 55.009 54.000 0.031 0.000 0.829 90 D CB -0.091 40.720 40.800 0.018 0.000 0.961 90 D HN 0.115 nan 8.370 nan 0.000 0.460 91 L N 0.339 121.556 121.223 -0.009 0.000 2.046 91 L HA -0.103 4.237 4.340 0.000 0.000 0.208 91 L C 2.109 178.989 176.870 0.017 0.000 1.077 91 L CA 1.384 56.204 54.840 -0.033 0.000 0.747 91 L CB -0.382 41.596 42.059 -0.136 0.000 0.896 91 L HN 0.011 nan 8.230 nan 0.000 0.432 92 L N -0.778 120.476 121.223 0.052 0.000 2.156 92 L HA -0.155 4.185 4.340 0.000 0.000 0.208 92 L C 2.523 179.423 176.870 0.050 0.000 1.095 92 L CA 1.368 56.246 54.840 0.064 0.000 0.770 92 L CB -0.575 41.540 42.059 0.093 0.000 0.914 92 L HN 0.415 nan 8.230 nan 0.000 0.439 93 E N 0.535 120.763 120.200 0.046 0.000 2.106 93 E HA -0.266 4.084 4.350 0.000 0.000 0.192 93 E C 1.875 178.495 176.600 0.032 0.000 0.984 93 E CA 1.527 57.950 56.400 0.039 0.000 0.806 93 E CB 0.080 29.801 29.700 0.035 0.000 0.750 93 E HN 0.463 nan 8.360 nan 0.000 0.458 94 N N -0.030 118.686 118.700 0.028 0.000 2.148 94 N HA -0.091 4.649 4.740 0.000 0.000 0.186 94 N C 1.741 177.271 175.510 0.032 0.000 1.031 94 N CA 1.657 54.722 53.050 0.025 0.000 0.848 94 N CB -0.209 38.290 38.487 0.020 0.000 1.005 94 N HN 0.206 nan 8.380 nan 0.000 0.427 95 A N 0.243 123.082 122.820 0.032 0.000 1.865 95 A HA -0.121 4.199 4.320 0.000 0.000 0.217 95 A C 2.339 179.938 177.584 0.025 0.000 1.191 95 A CA 1.889 53.942 52.037 0.026 0.000 0.623 95 A CB -1.131 17.884 19.000 0.024 0.000 0.826 95 A HN 0.206 nan 8.150 nan 0.000 0.444 96 V N -0.070 119.864 119.914 0.032 0.000 2.626 96 V HA -0.147 3.974 4.120 0.000 0.000 0.252 96 V C 2.715 178.844 176.094 0.058 0.000 1.067 96 V CA 1.738 64.062 62.300 0.040 0.000 1.081 96 V CB -1.357 30.492 31.823 0.043 0.000 0.686 96 V HN 0.648 nan 8.190 nan 0.000 0.468 97 G N 0.240 109.072 108.800 0.052 0.000 2.404 97 G HA2 -0.259 3.701 3.960 0.000 0.000 0.215 97 G HA3 -0.259 3.701 3.960 0.000 0.000 0.215 97 G C 1.367 176.319 174.900 0.086 0.000 1.174 97 G CA 1.033 46.167 45.100 0.056 0.000 0.780 97 G HN 0.608 nan 8.290 nan 0.000 0.537 98 N N 0.956 119.704 118.700 0.080 0.000 2.166 98 N HA -0.032 4.708 4.740 0.000 0.000 0.186 98 N C 2.552 178.157 175.510 0.158 0.000 1.019 98 N CA 0.674 53.793 53.050 0.116 0.000 0.856 98 N CB -0.135 38.398 38.487 0.077 0.000 0.993 98 N HN 0.362 nan 8.380 nan 0.000 0.426 99 A N 1.943 124.832 122.820 0.115 0.000 1.851 99 A HA -0.215 4.105 4.320 0.000 0.000 0.216 99 A C 1.757 179.504 177.584 0.271 0.000 1.195 99 A CA 1.738 53.865 52.037 0.149 0.000 0.622 99 A CB -0.512 18.521 19.000 0.055 0.000 0.831 99 A HN 0.157 nan 8.150 nan 0.000 0.444 100 D N -1.368 119.146 120.400 0.190 0.000 2.117 100 D HA -0.168 4.472 4.640 0.000 0.000 0.197 100 D C 1.682 178.085 176.300 0.172 0.000 0.987 100 D CA 1.777 55.878 54.000 0.167 0.000 0.829 100 D CB -0.606 40.267 40.800 0.122 0.000 0.961 100 D HN 0.676 nan 8.370 nan 0.000 0.460 101 H N 0.805 119.924 119.070 0.081 0.000 2.543 101 H HA -0.013 4.543 4.556 0.000 0.000 0.286 101 H C 1.251 176.613 175.328 0.057 0.000 1.037 101 H CA 1.201 57.283 56.048 0.057 0.000 1.250 101 H CB 0.079 29.871 29.762 0.051 0.000 1.373 101 H HN 0.175 nan 8.280 nan 0.000 0.580 102 Q N -1.416 118.421 119.800 0.061 0.000 2.282 102 Q HA 0.217 4.557 4.340 0.000 0.000 0.206 102 Q C 1.001 176.895 176.000 -0.176 0.000 0.878 102 Q CA 0.297 56.087 55.803 -0.022 0.000 0.944 102 Q CB 1.111 29.987 28.738 0.231 0.000 1.100 102 Q HN 0.591 nan 8.270 nan 0.000 0.509 103 G N 0.476 109.214 108.800 -0.103 0.000 2.157 103 G HA2 -0.253 3.707 3.960 0.000 0.000 0.239 103 G HA3 -0.253 3.707 3.960 0.000 0.000 0.239 103 G C -0.135 174.649 174.900 -0.193 0.000 0.982 103 G CA -0.374 44.623 45.100 -0.173 0.000 0.650 103 G HN 0.246 nan 8.290 nan 0.000 0.527 104 F N 0.348 120.297 119.950 -0.001 0.000 2.380 104 F HA 0.560 5.087 4.527 0.000 0.000 0.319 104 F C 0.761 176.568 175.800 0.012 0.000 1.113 104 F CA -0.386 57.616 58.000 0.004 0.000 1.056 104 F CB 0.853 39.857 39.000 0.006 0.000 1.289 104 F HN -0.043 nan 8.300 nan 0.000 0.515 105 D N 0.751 121.303 120.400 0.253 0.000 2.518 105 D HA 0.199 4.839 4.640 0.000 0.000 0.230 105 D C 1.135 177.506 176.300 0.118 0.000 1.138 105 D CA -0.055 54.028 54.000 0.138 0.000 0.964 105 D CB 0.600 41.460 40.800 0.100 0.000 1.011 105 D HN 0.598 nan 8.370 nan 0.000 0.517 106 G N 2.789 111.655 108.800 0.111 0.000 2.631 106 G HA2 -0.356 3.604 3.960 0.000 0.000 0.219 106 G HA3 -0.356 3.604 3.960 0.000 0.000 0.219 106 G C 1.243 176.168 174.900 0.042 0.000 1.214 106 G CA 0.854 45.993 45.100 0.066 0.000 0.785 106 G HN 0.557 nan 8.290 nan 0.000 0.596 107 E N 0.621 120.849 120.200 0.047 0.000 2.114 107 E HA -0.160 4.190 4.350 0.000 0.000 0.199 107 E C 2.792 179.412 176.600 0.034 0.000 1.008 107 E CA 0.988 57.411 56.400 0.040 0.000 0.810 107 E CB -0.276 29.449 29.700 0.041 0.000 0.739 107 E HN 0.455 nan 8.360 nan 0.000 0.456 108 A N 0.736 123.578 122.820 0.037 0.000 2.209 108 A HA -0.008 4.312 4.320 0.000 0.000 0.212 108 A C 1.186 178.783 177.584 0.022 0.000 1.158 108 A CA 0.238 52.294 52.037 0.032 0.000 0.742 108 A CB -0.283 18.740 19.000 0.039 0.000 0.790 108 A HN 0.115 nan 8.150 nan 0.000 0.472 109 M N 0.567 120.174 119.600 0.011 0.000 2.240 109 M HA 0.120 4.600 4.480 0.000 0.000 0.333 109 M C -0.181 176.110 176.300 -0.016 0.000 1.110 109 M CA 0.334 55.623 55.300 -0.018 0.000 1.173 109 M CB 0.725 33.284 32.600 -0.067 0.000 1.458 109 M HN 0.112 nan 8.290 nan 0.000 0.458 110 T N 3.222 117.762 114.554 -0.023 0.000 2.845 110 T HA 0.391 4.741 4.350 0.000 0.000 0.288 110 T C 0.355 175.046 174.700 -0.014 0.000 0.980 110 T CA -0.506 61.585 62.100 -0.014 0.000 1.071 110 T CB 0.354 69.215 68.868 -0.012 0.000 0.941 110 T HN 0.441 nan 8.240 nan 0.000 0.487 111 I N 3.962 124.531 120.570 -0.002 0.000 2.455 111 I HA 0.054 4.224 4.170 0.000 0.000 0.303 111 I C 1.813 177.942 176.117 0.020 0.000 1.180 111 I CA 0.011 61.317 61.300 0.011 0.000 1.469 111 I CB 0.143 38.153 38.000 0.016 0.000 1.480 111 I HN 0.697 nan 8.210 nan 0.000 0.669 112 K N 4.836 125.253 120.400 0.029 0.000 2.057 112 K HA -0.105 4.215 4.320 0.000 0.000 0.206 112 K C 0.638 177.319 176.600 0.134 0.000 1.050 112 K CA 1.269 57.589 56.287 0.054 0.000 0.935 112 K CB 0.285 32.805 32.500 0.034 0.000 0.715 112 K HN 0.551 nan 8.250 nan 0.000 0.439 113 H N -1.029 118.053 119.070 0.020 0.000 2.954 113 H HA 0.343 4.899 4.556 0.000 0.000 0.361 113 H C -2.107 173.268 175.328 0.079 0.000 1.122 113 H CA -0.684 55.393 56.048 0.048 0.000 1.217 113 H CB 2.093 31.891 29.762 0.059 0.000 1.776 113 H HN -0.057 nan 8.280 nan 0.000 0.533 114 V N 3.850 123.513 119.914 -0.419 0.000 2.737 114 V HA 0.703 4.823 4.120 0.000 0.000 0.298 114 V C -1.792 174.145 176.094 -0.262 0.000 1.163 114 V CA 0.162 62.340 62.300 -0.202 0.000 0.925 114 V CB 1.153 32.984 31.823 0.014 0.000 1.037 114 V HN 0.992 nan 8.190 nan 0.000 0.433 115 A N 5.234 127.965 122.820 -0.147 0.000 2.520 115 A HA 1.009 5.329 4.320 0.000 0.000 0.298 115 A C -0.483 177.113 177.584 0.019 0.000 1.051 115 A CA -0.060 51.918 52.037 -0.098 0.000 0.690 115 A CB 1.910 20.836 19.000 -0.124 0.000 1.281 115 A HN 2.148 nan 8.150 nan 0.000 0.402 116 A N 1.286 124.088 122.820 -0.029 0.000 2.303 116 A HA 0.792 5.112 4.320 0.000 0.000 0.317 116 A C -0.734 176.904 177.584 0.089 0.000 1.149 116 A CA -0.316 51.808 52.037 0.146 0.000 0.822 116 A CB 0.346 19.475 19.000 0.215 0.000 1.131 116 A HN 0.967 nan 8.150 nan 0.000 0.493 117 H N 0.323 119.578 119.070 0.308 0.000 2.782 117 H HA 0.363 4.919 4.556 0.000 0.000 0.347 117 H C -0.549 174.629 175.328 -0.249 0.000 1.038 117 H CA -0.564 55.551 56.048 0.111 0.000 1.255 117 H CB 1.567 31.338 29.762 0.015 0.000 1.623 117 H HN 0.674 nan 8.280 nan 0.000 0.525 118 K N 2.975 122.919 120.400 -0.760 0.000 2.315 118 K HA 0.136 4.456 4.320 0.000 0.000 0.291 118 K C 0.061 176.451 176.600 -0.350 0.000 1.074 118 K CA -0.071 55.703 56.287 -0.855 0.000 0.936 118 K CB 0.320 32.059 32.500 -1.268 0.000 1.049 118 K HN 0.456 nan 8.250 nan 0.000 0.471 119 V N 3.094 122.879 119.914 -0.215 0.000 3.541 119 V HA 0.196 4.316 4.120 0.000 0.000 0.267 119 V C 0.904 176.926 176.094 -0.119 0.000 1.213 119 V CA 0.782 63.003 62.300 -0.132 0.000 1.149 119 V CB -0.235 31.531 31.823 -0.095 0.000 0.822 119 V HN 1.049 nan 8.190 nan 0.000 0.462 120 G N -0.233 108.482 108.800 -0.142 0.000 2.343 120 G HA2 0.271 4.231 3.960 0.000 0.000 0.289 120 G HA3 0.271 4.231 3.960 0.000 0.000 0.289 120 G C -1.678 173.162 174.900 -0.100 0.000 1.295 120 G CA -0.750 44.286 45.100 -0.106 0.000 0.869 120 G HN 0.121 nan 8.290 nan 0.000 0.522 121 E N -0.260 119.897 120.200 -0.071 0.000 2.272 121 E HA 0.377 4.727 4.350 0.000 0.000 0.269 121 E C -0.867 175.712 176.600 -0.035 0.000 0.877 121 E CA -0.676 55.689 56.400 -0.058 0.000 0.755 121 E CB 2.747 32.413 29.700 -0.055 0.000 1.192 121 E HN 0.506 nan 8.360 nan 0.000 0.422 122 Q N 3.180 122.965 119.800 -0.025 0.000 2.337 122 Q HA 0.084 4.424 4.340 0.000 0.000 0.255 122 Q C -0.609 175.394 176.000 0.006 0.000 0.997 122 Q CA -0.337 55.462 55.803 -0.007 0.000 0.925 122 Q CB 0.619 29.357 28.738 0.001 0.000 1.212 122 Q HN 0.394 nan 8.270 nan 0.000 0.436 123 Q N 2.135 121.941 119.800 0.011 0.000 2.337 123 Q HA 0.337 4.677 4.340 0.000 0.000 0.270 123 Q C -0.106 175.927 176.000 0.055 0.000 1.002 123 Q CA 0.189 56.008 55.803 0.026 0.000 0.888 123 Q CB 1.125 29.875 28.738 0.020 0.000 1.222 123 Q HN 0.731 nan 8.270 nan 0.000 0.400 124 G N 1.345 110.199 108.800 0.091 0.000 2.605 124 G HA2 0.638 4.598 3.960 0.000 0.000 0.296 124 G HA3 0.638 4.598 3.960 0.000 0.000 0.296 124 G C -1.346 173.650 174.900 0.158 0.000 1.304 124 G CA -0.679 44.507 45.100 0.142 0.000 0.941 124 G HN 0.396 nan 8.290 nan 0.000 0.475 125 R N -0.178 120.399 120.500 0.129 0.000 2.502 125 R HA 0.492 4.832 4.340 0.000 0.000 0.298 125 R C -0.913 175.396 176.300 0.015 0.000 1.018 125 R CA -0.790 55.364 56.100 0.090 0.000 0.899 125 R CB 1.482 31.808 30.300 0.043 0.000 1.181 125 R HN 0.505 nan 8.270 nan 0.000 0.444 126 K N 4.848 125.248 120.400 0.001 0.000 2.265 126 K HA 0.548 4.868 4.320 0.000 0.000 0.267 126 K C -2.582 173.940 176.600 -0.131 0.000 0.994 126 K CA -2.098 54.060 56.287 -0.215 0.000 0.860 126 K CB 1.423 33.612 32.500 -0.519 0.000 1.099 126 K HN 0.241 nan 8.250 nan 0.000 0.448 127 P HA 0.181 nan 4.420 nan 0.000 0.271 127 P C -0.765 176.483 177.300 -0.086 0.000 1.216 127 P CA -0.277 62.771 63.100 -0.088 0.000 0.776 127 P CB 0.762 32.409 31.700 -0.087 0.000 0.881 128 R N 1.454 121.927 120.500 -0.045 0.000 3.029 128 R HA 0.774 5.114 4.340 0.000 0.000 0.239 128 R C -0.129 176.158 176.300 -0.022 0.000 1.351 128 R CA -1.156 54.925 56.100 -0.030 0.000 1.052 128 R CB 0.616 30.914 30.300 -0.003 0.000 1.354 128 R HN 0.447 nan 8.270 nan 0.000 0.499 129 A N 0.769 123.581 122.820 -0.013 0.000 2.327 129 A HA 0.374 4.694 4.320 0.000 0.000 0.255 129 A C 0.465 178.046 177.584 -0.005 0.000 1.099 129 A CA -0.098 51.934 52.037 -0.010 0.000 0.801 129 A CB 0.007 19.005 19.000 -0.005 0.000 1.062 129 A HN 0.778 nan 8.150 nan 0.000 0.496 130 M N -1.233 118.364 119.600 -0.005 0.000 2.899 130 M HA -0.201 4.279 4.480 0.000 0.000 0.195 130 M C 0.983 177.281 176.300 -0.003 0.000 0.603 130 M CA 1.472 56.770 55.300 -0.002 0.000 0.712 130 M CB -2.813 29.788 32.600 0.001 0.000 2.569 130 M HN 2.473 nan 8.290 nan 0.000 0.406 131 G N 0.560 109.356 108.800 -0.007 0.000 2.147 131 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 131 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 131 G C 0.076 174.973 174.900 -0.005 0.000 1.005 131 G CA 0.731 45.826 45.100 -0.007 0.000 0.713 131 G HN 0.839 nan 8.290 nan 0.000 0.515 132 R N -0.056 120.442 120.500 -0.004 0.000 2.778 132 R HA 0.829 5.169 4.340 0.000 0.000 0.277 132 R C -0.302 175.998 176.300 -0.001 0.000 0.977 132 R CA 0.059 56.160 56.100 0.001 0.000 0.950 132 R CB 1.672 31.976 30.300 0.006 0.000 1.165 132 R HN 0.794 nan 8.270 nan 0.000 0.474 133 A N 1.513 124.336 122.820 0.005 0.000 2.380 133 A HA 0.646 4.966 4.320 0.000 0.000 0.315 133 A C -0.953 176.649 177.584 0.031 0.000 1.101 133 A CA -0.578 51.464 52.037 0.008 0.000 0.771 133 A CB 1.704 20.704 19.000 0.001 0.000 1.287 133 A HN 0.892 nan 8.150 nan 0.000 0.436 134 S N 0.074 115.807 115.700 0.055 0.000 2.704 134 S HA 0.845 5.315 4.470 0.000 0.000 0.296 134 S C 0.049 174.730 174.600 0.135 0.000 1.138 134 S CA -0.170 58.083 58.200 0.088 0.000 0.875 134 S CB 1.245 64.508 63.200 0.103 0.000 1.151 134 S HN 2.103 nan 8.310 nan 0.000 0.500 135 A N 0.828 123.727 122.820 0.132 0.000 2.445 135 A HA 0.464 4.784 4.320 0.000 0.000 0.242 135 A C -0.458 177.290 177.584 0.273 0.000 1.075 135 A CA -0.359 51.767 52.037 0.149 0.000 0.777 135 A CB -0.086 18.960 19.000 0.076 0.000 1.013 135 A HN 0.940 nan 8.150 nan 0.000 0.493 136 W N 4.027 125.326 121.300 -0.003 0.000 1.851 136 W HA 0.196 4.856 4.660 0.000 0.000 0.303 136 W C -1.270 175.247 176.519 -0.004 0.000 0.969 136 W CA -0.766 56.578 57.345 -0.001 0.000 1.537 136 W CB 0.733 30.194 29.460 0.001 0.000 1.682 136 W HN 0.830 nan 8.180 nan 0.000 0.367 137 N N 1.226 119.896 118.700 -0.049 0.000 2.476 137 N HA 0.452 5.192 4.740 0.000 0.000 0.276 137 N C -0.595 174.853 175.510 -0.104 0.000 1.204 137 N CA -0.282 52.741 53.050 -0.044 0.000 0.974 137 N CB 1.658 40.123 38.487 -0.037 0.000 1.204 137 N HN -0.077 nan 8.380 nan 0.000 0.543 138 S N 0.803 116.469 115.700 -0.057 0.000 2.519 138 S HA 0.510 4.980 4.470 0.000 0.000 0.309 138 S C -2.630 171.937 174.600 -0.056 0.000 1.100 138 S CA -1.104 57.061 58.200 -0.058 0.000 1.059 138 S CB 2.020 65.208 63.200 -0.020 0.000 1.008 138 S HN 0.323 nan 8.310 nan 0.000 0.478 139 P HA 0.244 nan 4.420 nan 0.000 0.271 139 P C -0.933 176.338 177.300 -0.049 0.000 1.218 139 P CA -0.346 62.714 63.100 -0.066 0.000 0.780 139 P CB 0.390 32.062 31.700 -0.046 0.000 0.901 140 Q N 1.078 120.834 119.800 -0.074 0.000 2.348 140 Q HA 0.486 4.826 4.340 0.000 0.000 0.265 140 Q C -1.108 174.848 176.000 -0.073 0.000 0.998 140 Q CA -0.788 54.982 55.803 -0.056 0.000 0.831 140 Q CB 1.674 30.377 28.738 -0.058 0.000 1.251 140 Q HN 0.186 nan 8.270 nan 0.000 0.456 141 V N 2.074 121.976 119.914 -0.021 0.000 2.555 141 V HA 0.391 4.511 4.120 0.000 0.000 0.302 141 V C -0.585 175.516 176.094 0.010 0.000 1.038 141 V CA -0.856 61.451 62.300 0.012 0.000 0.887 141 V CB 2.053 33.957 31.823 0.136 0.000 0.991 141 V HN 0.673 nan 8.190 nan 0.000 0.434 142 D N 1.693 122.106 120.400 0.022 0.000 2.272 142 D HA 0.743 5.383 4.640 0.000 0.000 0.247 142 D C -0.930 175.407 176.300 0.061 0.000 0.990 142 D CA -0.052 53.949 54.000 0.002 0.000 0.931 142 D CB 2.199 42.979 40.800 -0.033 0.000 1.195 142 D HN 0.509 nan 8.370 nan 0.000 0.477 143 V N 0.771 120.681 119.914 -0.007 0.000 2.789 143 V HA 0.338 4.458 4.120 0.000 0.000 0.300 143 V C -1.483 174.591 176.094 -0.033 0.000 1.184 143 V CA -0.654 61.647 62.300 0.001 0.000 0.930 143 V CB 1.648 33.376 31.823 -0.158 0.000 1.041 143 V HN 0.641 nan 8.190 nan 0.000 0.430 144 E N 6.128 126.360 120.200 0.052 0.000 2.250 144 E HA 0.772 5.122 4.350 0.000 0.000 0.269 144 E C -1.198 175.495 176.600 0.155 0.000 1.018 144 E CA -0.991 55.467 56.400 0.097 0.000 0.873 144 E CB 2.671 32.456 29.700 0.142 0.000 1.134 144 E HN 0.619 nan 8.360 nan 0.000 0.403 145 L N 1.799 123.176 121.223 0.255 0.000 2.526 145 L HA 0.477 4.817 4.340 0.000 0.000 0.263 145 L C -1.931 175.042 176.870 0.171 0.000 0.943 145 L CA -0.476 54.467 54.840 0.172 0.000 0.859 145 L CB 1.903 44.017 42.059 0.092 0.000 1.313 145 L HN 0.729 nan 8.230 nan 0.000 0.406 146 I N 5.991 126.637 120.570 0.127 0.000 2.439 146 I HA 0.385 4.555 4.170 0.000 0.000 0.283 146 I C -0.707 175.406 176.117 -0.007 0.000 1.023 146 I CA -0.494 60.824 61.300 0.030 0.000 1.100 146 I CB 1.594 39.619 38.000 0.042 0.000 1.238 146 I HN 0.449 nan 8.210 nan 0.000 0.445 147 L N 5.913 127.095 121.223 -0.068 0.000 2.375 147 L HA 0.521 4.861 4.340 0.000 0.000 0.271 147 L C 0.075 176.850 176.870 -0.158 0.000 1.107 147 L CA -0.139 54.644 54.840 -0.096 0.000 0.806 147 L CB 1.340 43.326 42.059 -0.121 0.000 1.146 147 L HN 0.624 nan 8.230 nan 0.000 0.447 148 E N 1.730 121.851 120.200 -0.131 0.000 2.331 148 E HA 0.239 4.589 4.350 0.000 0.000 0.275 148 E C -1.259 175.280 176.600 -0.102 0.000 0.895 148 E CA -0.728 55.590 56.400 -0.138 0.000 0.753 148 E CB 1.810 31.466 29.700 -0.072 0.000 1.216 148 E HN 0.528 nan 8.360 nan 0.000 0.434 149 E N 3.225 123.374 120.200 -0.085 0.000 2.414 149 E HA 0.105 4.455 4.350 0.000 0.000 0.263 149 E C -1.993 174.615 176.600 0.014 0.000 1.000 149 E CA -1.183 55.221 56.400 0.007 0.000 0.914 149 E CB 0.424 30.187 29.700 0.105 0.000 0.948 149 E HN 0.333 nan 8.360 nan 0.000 0.444 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.110 63.100 0.017 0.000 0.800 150 P CB 0.000 31.713 31.700 0.021 0.000 0.726