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 3o8s_1_A DATA FIRST_RESID 67 DATA SEQUENCE TPKLDTRAAI FQEDKILLVQ ENDGLWSLPG GWCDVDQSVK DNVVKEVKEE DATA SEQUENCE AGLDVEAQRV VAILDKHKNN PXXXXXRVTK VFILCRLLGG EFQPNSETVA DATA SEQUENCE SGFFSLDDLP PLYLGKNTAE QLALCLEASR SEHWETRFD 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 67 T HA 0.000 nan 4.350 nan 0.000 0.228 67 T C 0.000 174.699 174.700 -0.001 0.000 1.109 67 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 67 T CB 0.000 68.871 68.868 0.005 0.000 0.612 68 P HA 0.463 nan 4.420 nan 0.000 0.271 68 P C -0.573 176.743 177.300 0.028 0.000 1.216 68 P CA -0.565 62.550 63.100 0.026 0.000 0.776 68 P CB 0.365 32.096 31.700 0.051 0.000 0.881 69 K N 1.531 121.943 120.400 0.020 0.000 2.448 69 K HA 0.173 4.493 4.320 -0.000 0.000 0.278 69 K C 0.338 177.021 176.600 0.139 0.000 1.009 69 K CA -0.342 55.954 56.287 0.015 0.000 0.995 69 K CB -0.150 32.281 32.500 -0.114 0.000 0.917 69 K HN 0.414 nan 8.250 nan 0.000 0.481 70 L N 2.502 123.818 121.223 0.154 0.000 2.276 70 L HA 0.322 4.662 4.340 -0.000 0.000 0.286 70 L C -0.066 176.953 176.870 0.248 0.000 1.061 70 L CA -0.318 54.618 54.840 0.160 0.000 0.807 70 L CB 1.312 43.427 42.059 0.093 0.000 1.177 70 L HN 0.759 nan 8.230 nan 0.000 0.429 71 D N 1.947 122.415 120.400 0.115 0.000 2.375 71 D HA 0.402 5.042 4.640 -0.000 0.000 0.247 71 D C -0.629 175.581 176.300 -0.149 0.000 1.061 71 D CA -0.227 53.735 54.000 -0.063 0.000 0.834 71 D CB 1.656 42.335 40.800 -0.202 0.000 1.247 71 D HN 0.458 nan 8.370 nan 0.000 0.489 72 T N 1.340 115.786 114.554 -0.180 0.000 2.855 72 T HA 0.706 5.056 4.350 -0.000 0.000 0.281 72 T C -0.281 174.252 174.700 -0.278 0.000 1.007 72 T CA -1.084 60.902 62.100 -0.191 0.000 1.009 72 T CB 1.477 70.287 68.868 -0.097 0.000 0.983 72 T HN 0.220 nan 8.240 nan 0.000 0.455 73 R N 1.333 121.630 120.500 -0.339 0.000 2.575 73 R HA 0.715 5.055 4.340 -0.000 0.000 0.293 73 R C -0.952 175.266 176.300 -0.136 0.000 0.983 73 R CA -0.716 55.193 56.100 -0.319 0.000 0.887 73 R CB 2.214 32.152 30.300 -0.604 0.000 1.184 73 R HN 0.927 nan 8.270 nan 0.000 0.445 74 A N 1.717 124.493 122.820 -0.074 0.000 2.276 74 A HA 0.723 5.042 4.320 -0.000 0.000 0.316 74 A C -0.375 177.206 177.584 -0.006 0.000 1.229 74 A CA -0.533 51.492 52.037 -0.019 0.000 0.851 74 A CB 1.083 20.067 19.000 -0.027 0.000 1.165 74 A HN 0.703 nan 8.150 nan 0.000 0.513 75 A N 3.372 126.208 122.820 0.028 0.000 2.256 75 A HA 0.666 4.986 4.320 -0.000 0.000 0.317 75 A C -0.526 176.998 177.584 -0.100 0.000 1.318 75 A CA -0.279 51.732 52.037 -0.044 0.000 0.894 75 A CB -0.179 18.895 19.000 0.124 0.000 1.165 75 A HN 0.721 nan 8.150 nan 0.000 0.525 76 I N 2.378 122.795 120.570 -0.255 0.000 2.406 76 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 76 I C -1.032 174.958 176.117 -0.211 0.000 0.999 76 I CA -0.258 60.989 61.300 -0.088 0.000 1.124 76 I CB 1.532 39.548 38.000 0.027 0.000 1.289 76 I HN 0.538 nan 8.210 nan 0.000 0.441 77 F N 4.102 124.161 119.950 0.182 0.000 2.522 77 F HA 0.592 5.118 4.527 -0.000 0.000 0.324 77 F C 0.005 175.819 175.800 0.022 0.000 1.077 77 F CA -0.648 57.442 58.000 0.150 0.000 0.944 77 F CB 1.712 40.742 39.000 0.050 0.000 1.175 77 F HN 0.281 nan 8.300 nan 0.000 0.468 78 Q N 1.792 121.604 119.800 0.020 0.000 2.269 78 Q HA 0.239 4.579 4.340 -0.000 0.000 0.263 78 Q C -0.762 175.139 176.000 -0.164 0.000 0.983 78 Q CA -0.648 54.989 55.803 -0.276 0.000 0.777 78 Q CB 1.848 30.054 28.738 -0.887 0.000 1.273 78 Q HN 0.696 nan 8.270 nan 0.000 0.440 79 E N 1.408 121.559 120.200 -0.082 0.000 2.476 79 E HA -0.218 4.132 4.350 -0.000 0.000 0.251 79 E C -0.699 175.910 176.600 0.015 0.000 1.130 79 E CA 1.067 57.439 56.400 -0.047 0.000 0.736 79 E CB -0.965 28.689 29.700 -0.076 0.000 1.298 79 E HN 0.745 nan 8.360 nan 0.000 0.400 80 D N -1.927 118.516 120.400 0.073 0.000 3.059 80 D HA -0.210 4.429 4.640 -0.000 0.000 0.220 80 D C -0.239 176.237 176.300 0.293 0.000 1.169 80 D CA 1.608 55.679 54.000 0.119 0.000 0.902 80 D CB -0.674 40.124 40.800 -0.002 0.000 1.116 80 D HN 0.443 nan 8.370 nan 0.000 0.417 81 K N 0.248 120.817 120.400 0.282 0.000 2.156 81 K HA 0.559 4.878 4.320 -0.000 0.000 0.271 81 K C 0.442 177.262 176.600 0.367 0.000 0.995 81 K CA -0.645 55.813 56.287 0.285 0.000 0.890 81 K CB 2.087 34.693 32.500 0.176 0.000 1.073 81 K HN 0.103 nan 8.250 nan 0.000 0.454 82 I N 3.295 123.985 120.570 0.200 0.000 2.440 82 I HA 0.157 4.326 4.170 -0.000 0.000 0.294 82 I C -0.661 175.416 176.117 -0.066 0.000 0.995 82 I CA -1.003 60.189 61.300 -0.179 0.000 1.306 82 I CB 0.887 38.711 38.000 -0.292 0.000 1.407 82 I HN 0.484 nan 8.210 nan 0.000 0.501 83 L N 8.084 129.140 121.223 -0.278 0.000 2.319 83 L HA 0.431 4.771 4.340 -0.000 0.000 0.280 83 L C -1.286 175.491 176.870 -0.156 0.000 1.099 83 L CA 0.311 54.860 54.840 -0.485 0.000 0.828 83 L CB 0.364 42.029 42.059 -0.655 0.000 1.150 83 L HN 0.484 nan 8.230 nan 0.000 0.442 84 L N 5.833 127.078 121.223 0.037 0.000 2.370 84 L HA 0.691 5.031 4.340 -0.000 0.000 0.266 84 L C -0.754 176.319 176.870 0.337 0.000 1.002 84 L CA -1.141 53.821 54.840 0.204 0.000 0.818 84 L CB 2.132 44.328 42.059 0.227 0.000 1.325 84 L HN 0.462 nan 8.230 nan 0.000 0.418 85 V N -0.468 119.557 119.914 0.185 0.000 2.628 85 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 85 V C -0.631 175.290 176.094 -0.288 0.000 1.045 85 V CA -0.677 61.618 62.300 -0.008 0.000 0.905 85 V CB 1.588 33.398 31.823 -0.021 0.000 0.997 85 V HN 0.885 nan 8.190 nan 0.000 0.436 86 Q N 2.069 121.410 119.800 -0.765 0.000 2.256 86 Q HA 0.489 4.829 4.340 -0.000 0.000 0.257 86 Q C -0.512 175.165 176.000 -0.537 0.000 0.936 86 Q CA -0.473 54.648 55.803 -1.136 0.000 0.903 86 Q CB 1.892 29.495 28.738 -1.892 0.000 1.263 86 Q HN 0.918 nan 8.270 nan 0.000 0.440 87 E N 1.582 121.552 120.200 -0.383 0.000 2.239 87 E HA 0.162 4.512 4.350 -0.000 0.000 0.261 87 E C 0.382 176.884 176.600 -0.163 0.000 1.016 87 E CA -0.785 55.503 56.400 -0.187 0.000 0.882 87 E CB 0.816 30.472 29.700 -0.074 0.000 1.190 87 E HN 0.610 nan 8.360 nan 0.000 0.415 88 N N 1.603 120.250 118.700 -0.088 0.000 2.132 88 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 88 N C 0.923 176.392 175.510 -0.068 0.000 1.015 88 N CA 1.426 54.436 53.050 -0.066 0.000 0.864 88 N CB -0.263 38.205 38.487 -0.032 0.000 1.006 88 N HN 0.534 nan 8.380 nan 0.000 0.430 89 D N -1.065 119.296 120.400 -0.065 0.000 2.378 89 D HA 0.013 4.653 4.640 -0.000 0.000 0.227 89 D C 1.157 177.407 176.300 -0.084 0.000 1.012 89 D CA 0.851 54.810 54.000 -0.069 0.000 0.905 89 D CB -0.318 40.436 40.800 -0.077 0.000 0.895 89 D HN 0.294 nan 8.370 nan 0.000 0.532 90 G N 0.586 109.314 108.800 -0.121 0.000 2.184 90 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.264 90 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.264 90 G C 0.192 175.010 174.900 -0.138 0.000 0.975 90 G CA 0.368 45.390 45.100 -0.131 0.000 0.642 90 G HN 0.397 nan 8.290 nan 0.000 0.536 91 L N -0.967 120.175 121.223 -0.135 0.000 2.379 91 L HA 0.710 5.050 4.340 -0.000 0.000 0.269 91 L C 0.324 177.109 176.870 -0.140 0.000 1.084 91 L CA -1.092 53.735 54.840 -0.021 0.000 0.802 91 L CB 0.688 42.754 42.059 0.011 0.000 1.175 91 L HN 0.140 nan 8.230 nan 0.000 0.448 92 W N 0.864 122.135 121.300 -0.048 0.000 2.606 92 W HA 0.615 5.274 4.660 -0.000 0.000 0.332 92 W C -0.087 176.397 176.519 -0.058 0.000 1.052 92 W CA -0.231 57.056 57.345 -0.097 0.000 1.223 92 W CB 1.881 31.192 29.460 -0.248 0.000 1.383 92 W HN 0.481 nan 8.180 nan 0.000 0.524 93 S N 1.064 116.843 115.700 0.132 0.000 2.596 93 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 93 S C -1.137 173.474 174.600 0.018 0.000 1.155 93 S CA -1.116 57.112 58.200 0.046 0.000 0.827 93 S CB 0.810 63.974 63.200 -0.059 0.000 1.130 93 S HN 0.399 nan 8.310 nan 0.000 0.467 94 L N 1.584 122.805 121.223 -0.004 0.000 2.456 94 L HA 0.349 4.689 4.340 -0.000 0.000 0.272 94 L C -2.241 174.586 176.870 -0.072 0.000 1.189 94 L CA -1.739 53.085 54.840 -0.026 0.000 0.846 94 L CB -0.068 41.993 42.059 0.003 0.000 1.111 94 L HN 0.469 nan 8.230 nan 0.000 0.475 95 P HA 0.198 nan 4.420 nan 0.000 0.266 95 P C 0.087 177.320 177.300 -0.112 0.000 1.195 95 P CA 0.212 63.266 63.100 -0.077 0.000 0.768 95 P CB 0.900 32.571 31.700 -0.049 0.000 0.838 96 G N 0.079 108.797 108.800 -0.136 0.000 2.404 96 G HA2 0.551 4.511 3.960 -0.000 0.000 0.253 96 G HA3 0.551 4.511 3.960 -0.000 0.000 0.253 96 G C -0.678 174.096 174.900 -0.209 0.000 1.253 96 G CA 0.345 45.342 45.100 -0.173 0.000 0.917 96 G HN 0.845 nan 8.290 nan 0.000 0.480 97 G N -2.631 106.002 108.800 -0.277 0.000 2.346 97 G HA2 0.369 4.329 3.960 -0.000 0.000 0.294 97 G HA3 0.369 4.329 3.960 -0.000 0.000 0.294 97 G C -1.195 173.556 174.900 -0.249 0.000 1.294 97 G CA -0.181 44.706 45.100 -0.356 0.000 0.962 97 G HN 1.001 nan 8.290 nan 0.000 0.508 98 W N -0.106 121.150 121.300 -0.074 0.000 2.251 98 W HA 0.430 5.090 4.660 -0.000 0.000 0.327 98 W C 1.117 177.607 176.519 -0.048 0.000 1.361 98 W CA -0.807 56.504 57.345 -0.057 0.000 1.234 98 W CB 0.886 30.319 29.460 -0.044 0.000 1.212 98 W HN 0.600 nan 8.180 nan 0.000 0.557 99 C N 5.621 125.037 119.300 0.194 0.000 2.651 99 C HA -0.030 4.430 4.460 -0.000 0.000 0.410 99 C C 0.961 176.000 174.990 0.082 0.000 1.372 99 C CA -0.148 58.927 59.018 0.095 0.000 1.707 99 C CB -1.105 26.675 27.740 0.067 0.000 2.501 99 C HN 0.473 nan 8.230 nan 0.000 0.598 100 D N 3.866 124.299 120.400 0.056 0.000 2.493 100 D HA -0.028 4.612 4.640 -0.000 0.000 0.240 100 D C 1.251 177.566 176.300 0.024 0.000 1.142 100 D CA 0.192 54.214 54.000 0.037 0.000 0.872 100 D CB 1.237 42.052 40.800 0.025 0.000 1.173 100 D HN 0.553 nan 8.370 nan 0.000 0.467 101 V N 3.577 123.499 119.914 0.014 0.000 2.324 101 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 101 V C 1.450 177.547 176.094 0.005 0.000 1.060 101 V CA 1.695 63.998 62.300 0.005 0.000 1.042 101 V CB -0.357 31.463 31.823 -0.006 0.000 0.650 101 V HN 0.528 nan 8.190 nan 0.000 0.450 102 D N -0.872 119.531 120.400 0.005 0.000 2.339 102 D HA 0.132 4.772 4.640 -0.000 0.000 0.217 102 D C 0.812 177.116 176.300 0.006 0.000 1.050 102 D CA 0.344 54.347 54.000 0.004 0.000 0.856 102 D CB 0.137 40.938 40.800 0.002 0.000 0.922 102 D HN 0.552 nan 8.370 nan 0.000 0.518 103 Q N 0.009 119.814 119.800 0.009 0.000 2.345 103 Q HA 0.415 4.755 4.340 -0.000 0.000 0.268 103 Q C 0.012 176.019 176.000 0.011 0.000 1.054 103 Q CA -0.694 55.114 55.803 0.009 0.000 0.835 103 Q CB 2.294 31.038 28.738 0.009 0.000 1.339 103 Q HN 0.046 nan 8.270 nan 0.000 0.447 104 S N -0.132 115.573 115.700 0.009 0.000 2.608 104 S HA 0.133 4.603 4.470 -0.000 0.000 0.261 104 S C 1.181 175.788 174.600 0.011 0.000 1.314 104 S CA -0.698 57.508 58.200 0.010 0.000 0.992 104 S CB 0.750 63.956 63.200 0.010 0.000 0.935 104 S HN 0.452 nan 8.310 nan 0.000 0.564 105 V N 1.915 121.837 119.914 0.012 0.000 2.255 105 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 105 V C 2.769 178.868 176.094 0.007 0.000 1.051 105 V CA 2.489 64.796 62.300 0.010 0.000 1.018 105 V CB -1.070 30.762 31.823 0.015 0.000 0.641 105 V HN 1.039 nan 8.190 nan 0.000 0.445 106 K N -0.191 120.216 120.400 0.011 0.000 2.002 106 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 106 K C 1.900 178.504 176.600 0.007 0.000 1.048 106 K CA 2.080 58.373 56.287 0.011 0.000 0.930 106 K CB -0.310 32.199 32.500 0.015 0.000 0.714 106 K HN 0.453 nan 8.250 nan 0.000 0.438 107 D N 0.267 120.671 120.400 0.007 0.000 2.144 107 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 107 D C 1.706 178.007 176.300 0.002 0.000 0.984 107 D CA 1.178 55.180 54.000 0.005 0.000 0.834 107 D CB -0.454 40.349 40.800 0.005 0.000 0.955 107 D HN 0.319 nan 8.370 nan 0.000 0.465 108 N N 0.229 118.930 118.700 0.001 0.000 2.084 108 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 108 N C 1.910 177.412 175.510 -0.012 0.000 1.030 108 N CA 2.099 55.148 53.050 -0.002 0.000 0.849 108 N CB 0.071 38.560 38.487 0.003 0.000 1.012 108 N HN 0.094 nan 8.380 nan 0.000 0.423 109 V N -1.712 118.193 119.914 -0.016 0.000 2.295 109 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 109 V C 2.161 178.246 176.094 -0.016 0.000 1.049 109 V CA 1.702 63.987 62.300 -0.025 0.000 1.024 109 V CB -1.132 30.677 31.823 -0.023 0.000 0.648 109 V HN 0.120 nan 8.190 nan 0.000 0.447 110 V N 1.092 121.003 119.914 -0.006 0.000 2.332 110 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 110 V C 3.292 179.382 176.094 -0.006 0.000 1.055 110 V CA 3.094 65.394 62.300 -0.001 0.000 1.038 110 V CB -1.447 30.378 31.823 0.004 0.000 0.651 110 V HN 0.764 nan 8.190 nan 0.000 0.450 111 K N -0.255 120.141 120.400 -0.008 0.000 2.097 111 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 111 K C 1.946 178.536 176.600 -0.017 0.000 1.050 111 K CA 1.683 57.964 56.287 -0.010 0.000 0.938 111 K CB -0.678 31.817 32.500 -0.008 0.000 0.718 111 K HN 0.660 nan 8.250 nan 0.000 0.442 112 E N 0.115 120.303 120.200 -0.021 0.000 2.106 112 E HA -0.086 4.263 4.350 -0.000 0.000 0.192 112 E C 2.067 178.649 176.600 -0.029 0.000 0.984 112 E CA 1.084 57.466 56.400 -0.031 0.000 0.806 112 E CB -0.097 29.575 29.700 -0.046 0.000 0.750 112 E HN 0.297 nan 8.360 nan 0.000 0.458 113 V N 1.221 121.121 119.914 -0.022 0.000 2.358 113 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 113 V C 2.245 178.335 176.094 -0.008 0.000 1.047 113 V CA 1.695 63.987 62.300 -0.013 0.000 1.035 113 V CB -0.339 31.481 31.823 -0.006 0.000 0.658 113 V HN 0.114 nan 8.190 nan 0.000 0.452 114 K N 0.830 121.222 120.400 -0.012 0.000 2.026 114 K HA -0.191 4.128 4.320 -0.000 0.000 0.208 114 K C 2.041 178.619 176.600 -0.036 0.000 1.048 114 K CA 1.867 58.143 56.287 -0.018 0.000 0.929 114 K CB -0.364 32.126 32.500 -0.017 0.000 0.713 114 K HN 0.554 nan 8.250 nan 0.000 0.439 115 E N -0.258 119.920 120.200 -0.036 0.000 2.106 115 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 115 E C 1.860 178.427 176.600 -0.054 0.000 0.984 115 E CA 1.388 57.759 56.400 -0.048 0.000 0.806 115 E CB 0.051 29.729 29.700 -0.036 0.000 0.750 115 E HN 0.435 nan 8.360 nan 0.000 0.458 116 E N -0.517 119.666 120.200 -0.027 0.000 2.216 116 E HA 0.070 4.420 4.350 -0.000 0.000 0.192 116 E C 1.358 178.009 176.600 0.084 0.000 0.973 116 E CA 0.626 57.032 56.400 0.009 0.000 0.851 116 E CB 0.466 30.165 29.700 -0.002 0.000 0.804 116 E HN 0.135 nan 8.360 nan 0.000 0.477 117 A N -0.244 122.615 122.820 0.065 0.000 2.419 117 A HA 0.435 4.755 4.320 -0.000 0.000 0.233 117 A C 1.525 179.165 177.584 0.092 0.000 1.217 117 A CA 0.503 52.637 52.037 0.161 0.000 0.944 117 A CB 0.390 19.442 19.000 0.086 0.000 1.025 117 A HN 0.240 nan 8.150 nan 0.000 0.524 118 G N -0.395 108.390 108.800 -0.024 0.000 2.155 118 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 118 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 118 G C 0.029 174.930 174.900 0.003 0.000 0.983 118 G CA 0.634 45.704 45.100 -0.051 0.000 0.676 118 G HN 0.508 nan 8.290 nan 0.000 0.528 119 L N 0.555 121.792 121.223 0.023 0.000 2.322 119 L HA 0.490 4.830 4.340 -0.000 0.000 0.279 119 L C -0.522 176.364 176.870 0.026 0.000 1.036 119 L CA -1.116 53.747 54.840 0.039 0.000 0.807 119 L CB 1.296 43.391 42.059 0.060 0.000 1.226 119 L HN -0.054 nan 8.230 nan 0.000 0.433 120 D N 2.941 123.359 120.400 0.030 0.000 2.280 120 D HA 0.414 5.053 4.640 -0.000 0.000 0.243 120 D C -0.269 176.051 176.300 0.033 0.000 1.129 120 D CA 0.077 54.092 54.000 0.024 0.000 0.848 120 D CB 2.129 42.941 40.800 0.020 0.000 1.107 120 D HN 0.273 nan 8.370 nan 0.000 0.471 121 V N -0.381 119.550 119.914 0.029 0.000 3.130 121 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 121 V C -0.834 175.276 176.094 0.027 0.000 1.158 121 V CA -1.151 61.169 62.300 0.034 0.000 1.029 121 V CB 2.471 34.316 31.823 0.038 0.000 1.057 121 V HN 0.487 nan 8.190 nan 0.000 0.436 122 E N 2.288 122.507 120.200 0.030 0.000 2.176 122 E HA 0.771 5.121 4.350 -0.000 0.000 0.267 122 E C -0.232 176.386 176.600 0.030 0.000 0.893 122 E CA -0.782 55.634 56.400 0.026 0.000 0.761 122 E CB 2.027 31.741 29.700 0.024 0.000 1.133 122 E HN 1.282 nan 8.360 nan 0.000 0.409 123 A N 2.927 125.763 122.820 0.026 0.000 2.520 123 A HA -0.005 4.315 4.320 -0.000 0.000 0.245 123 A C 0.599 178.203 177.584 0.032 0.000 1.072 123 A CA 0.164 52.218 52.037 0.029 0.000 0.761 123 A CB 0.718 19.733 19.000 0.024 0.000 1.004 123 A HN 0.901 nan 8.150 nan 0.000 0.499 124 Q N 1.176 120.998 119.800 0.037 0.000 2.586 124 Q HA 0.213 4.553 4.340 -0.000 0.000 0.243 124 Q C 0.618 176.643 176.000 0.041 0.000 0.846 124 Q CA 0.175 55.999 55.803 0.035 0.000 0.959 124 Q CB 0.441 29.198 28.738 0.031 0.000 1.227 124 Q HN 0.831 nan 8.270 nan 0.000 0.611 125 R N -0.044 120.482 120.500 0.043 0.000 2.626 125 R HA 0.417 4.756 4.340 -0.000 0.000 0.274 125 R C -1.719 174.628 176.300 0.078 0.000 1.031 125 R CA -0.509 55.626 56.100 0.058 0.000 0.898 125 R CB 1.985 32.293 30.300 0.014 0.000 1.222 125 R HN -0.012 nan 8.270 nan 0.000 0.455 126 V N 4.980 124.973 119.914 0.132 0.000 2.389 126 V HA 0.080 4.200 4.120 -0.000 0.000 0.264 126 V C 1.347 177.600 176.094 0.266 0.000 1.049 126 V CA -0.287 62.117 62.300 0.173 0.000 0.932 126 V CB 1.026 32.943 31.823 0.158 0.000 1.011 126 V HN 0.716 nan 8.190 nan 0.000 0.475 127 V N 3.928 123.978 119.914 0.226 0.000 2.283 127 V HA 0.138 4.258 4.120 -0.000 0.000 0.243 127 V C 1.004 177.421 176.094 0.538 0.000 1.039 127 V CA 1.883 64.349 62.300 0.276 0.000 1.016 127 V CB -0.307 31.572 31.823 0.093 0.000 0.650 127 V HN 0.985 nan 8.190 nan 0.000 0.449 128 A N -0.925 122.132 122.820 0.395 0.000 2.605 128 A HA 0.746 5.066 4.320 -0.000 0.000 0.294 128 A C -1.551 176.247 177.584 0.356 0.000 1.062 128 A CA -0.499 51.755 52.037 0.362 0.000 0.682 128 A CB 1.191 20.361 19.000 0.284 0.000 1.278 128 A HN 0.152 nan 8.150 nan 0.000 0.410 129 I N 1.795 122.549 120.570 0.306 0.000 2.437 129 I HA 0.461 4.631 4.170 -0.000 0.000 0.279 129 I C -0.831 175.448 176.117 0.270 0.000 1.028 129 I CA 0.111 61.564 61.300 0.254 0.000 1.142 129 I CB 1.047 39.155 38.000 0.179 0.000 1.266 129 I HN 0.472 nan 8.210 nan 0.000 0.461 130 L N 4.228 125.613 121.223 0.270 0.000 2.362 130 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 130 L C -0.412 176.575 176.870 0.195 0.000 1.002 130 L CA -0.849 54.131 54.840 0.233 0.000 0.818 130 L CB 2.208 44.420 42.059 0.255 0.000 1.298 130 L HN 0.421 nan 8.230 nan 0.000 0.420 131 D N 1.623 122.121 120.400 0.164 0.000 2.339 131 D HA 0.035 4.675 4.640 -0.000 0.000 0.256 131 D C 1.042 177.437 176.300 0.158 0.000 1.214 131 D CA 0.040 54.132 54.000 0.154 0.000 0.877 131 D CB 1.055 41.941 40.800 0.142 0.000 1.111 131 D HN 0.432 nan 8.370 nan 0.000 0.478 132 K N 3.406 123.905 120.400 0.164 0.000 2.059 132 K HA -0.317 4.002 4.320 -0.000 0.000 0.212 132 K C 1.760 178.459 176.600 0.164 0.000 1.050 132 K CA 1.382 57.766 56.287 0.161 0.000 0.927 132 K CB -0.185 32.410 32.500 0.158 0.000 0.714 132 K HN 0.684 nan 8.250 nan 0.000 0.447 133 H N 0.289 119.408 119.070 0.081 0.000 2.387 133 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 133 H C 1.352 176.714 175.328 0.057 0.000 1.099 133 H CA 1.755 57.843 56.048 0.066 0.000 1.315 133 H CB 0.330 30.126 29.762 0.057 0.000 1.380 133 H HN 0.210 nan 8.280 nan 0.000 0.513 134 K N -0.506 119.904 120.400 0.016 0.000 2.361 134 K HA 0.032 4.352 4.320 -0.000 0.000 0.196 134 K C 1.160 177.747 176.600 -0.021 0.000 1.039 134 K CA 0.406 56.668 56.287 -0.041 0.000 1.001 134 K CB 0.473 32.991 32.500 0.030 0.000 0.795 134 K HN 0.387 nan 8.250 nan 0.000 0.495 135 N N 0.073 118.788 118.700 0.025 0.000 2.266 135 N HA 0.053 4.793 4.740 -0.000 0.000 0.217 135 N C -0.511 175.029 175.510 0.050 0.000 1.211 135 N CA 0.165 53.238 53.050 0.039 0.000 0.881 135 N CB 0.708 39.240 38.487 0.075 0.000 1.153 135 N HN 0.060 nan 8.380 nan 0.000 0.489 136 N N 0.952 119.690 118.700 0.065 0.000 2.240 136 N HA 0.436 5.176 4.740 -0.000 0.000 0.302 136 N C -2.562 172.988 175.510 0.066 0.000 1.106 136 N CA -1.045 52.053 53.050 0.080 0.000 0.778 136 N CB 1.533 40.089 38.487 0.115 0.000 1.431 136 N HN -0.142 nan 8.380 nan 0.000 0.479 144 V N 1.501 121.494 119.914 0.132 0.000 2.656 144 V HA 0.748 4.868 4.120 -0.000 0.000 0.307 144 V C 0.229 176.407 176.094 0.141 0.000 1.051 144 V CA -0.898 61.502 62.300 0.167 0.000 0.893 144 V CB 2.405 34.371 31.823 0.238 0.000 0.999 144 V HN 0.703 nan 8.190 nan 0.000 0.426 145 T N 4.863 119.494 114.554 0.129 0.000 2.749 145 T HA 0.413 4.763 4.350 -0.000 0.000 0.287 145 T C -0.283 174.474 174.700 0.094 0.000 0.970 145 T CA -0.491 61.679 62.100 0.116 0.000 0.980 145 T CB 0.502 69.431 68.868 0.103 0.000 0.924 145 T HN 0.540 nan 8.240 nan 0.000 0.456 146 K N 2.603 123.060 120.400 0.095 0.000 2.265 146 K HA 0.570 4.890 4.320 -0.000 0.000 0.267 146 K C -0.891 175.720 176.600 0.019 0.000 0.994 146 K CA -0.724 55.562 56.287 -0.003 0.000 0.860 146 K CB 1.726 34.229 32.500 0.004 0.000 1.099 146 K HN 0.285 nan 8.250 nan 0.000 0.448 147 V N 4.723 124.583 119.914 -0.090 0.000 2.328 147 V HA 0.305 4.425 4.120 -0.000 0.000 0.278 147 V C -0.674 175.343 176.094 -0.128 0.000 1.021 147 V CA -0.761 61.537 62.300 -0.002 0.000 0.838 147 V CB 0.088 31.921 31.823 0.016 0.000 0.999 147 V HN 0.555 nan 8.190 nan 0.000 0.447 148 F N 5.397 125.384 119.950 0.061 0.000 2.404 148 F HA 0.532 5.059 4.527 -0.000 0.000 0.358 148 F C 0.279 176.109 175.800 0.050 0.000 1.120 148 F CA -0.482 57.548 58.000 0.050 0.000 1.144 148 F CB 0.989 40.029 39.000 0.067 0.000 1.133 148 F HN 0.227 nan 8.300 nan 0.000 0.495 149 I N 5.293 125.949 120.570 0.143 0.000 2.378 149 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 149 I C -0.478 175.695 176.117 0.093 0.000 0.992 149 I CA -0.913 60.445 61.300 0.097 0.000 1.154 149 I CB 1.558 39.587 38.000 0.047 0.000 1.315 149 I HN 0.375 nan 8.210 nan 0.000 0.448 150 L N 7.233 128.500 121.223 0.074 0.000 2.319 150 L HA 0.386 4.726 4.340 -0.000 0.000 0.280 150 L C -0.492 176.419 176.870 0.068 0.000 1.099 150 L CA 0.494 55.380 54.840 0.077 0.000 0.828 150 L CB 0.605 42.673 42.059 0.016 0.000 1.150 150 L HN 0.645 nan 8.230 nan 0.000 0.442 151 C N 4.776 124.125 119.300 0.081 0.000 2.493 151 C HA 0.617 5.077 4.460 -0.000 0.000 0.326 151 C C 0.016 175.057 174.990 0.085 0.000 1.200 151 C CA -0.926 58.131 59.018 0.065 0.000 1.739 151 C CB 1.600 29.367 27.740 0.045 0.000 2.300 151 C HN 0.883 nan 8.230 nan 0.000 0.500 152 R N 1.750 122.291 120.500 0.068 0.000 2.294 152 R HA 0.591 4.931 4.340 -0.000 0.000 0.319 152 R C -0.857 175.482 176.300 0.066 0.000 0.984 152 R CA -0.588 55.553 56.100 0.069 0.000 0.861 152 R CB 0.710 31.039 30.300 0.047 0.000 1.104 152 R HN 0.742 nan 8.270 nan 0.000 0.451 153 L N 5.560 126.831 121.223 0.080 0.000 2.410 153 L HA 0.116 4.456 4.340 -0.000 0.000 0.273 153 L C 0.112 177.015 176.870 0.054 0.000 1.152 153 L CA 0.555 55.445 54.840 0.083 0.000 0.855 153 L CB 0.846 42.972 42.059 0.113 0.000 1.129 153 L HN 0.847 nan 8.230 nan 0.000 0.463 154 L N 4.269 125.522 121.223 0.049 0.000 2.349 154 L HA 0.538 4.878 4.340 -0.000 0.000 0.200 154 L C 1.069 177.960 176.870 0.035 0.000 1.064 154 L CA 0.464 55.325 54.840 0.034 0.000 0.821 154 L CB -0.317 41.759 42.059 0.028 0.000 1.027 154 L HN 0.848 nan 8.230 nan 0.000 0.476 155 G N -1.542 107.286 108.800 0.046 0.000 2.323 155 G HA2 0.442 4.402 3.960 -0.000 0.000 0.291 155 G HA3 0.442 4.402 3.960 -0.000 0.000 0.291 155 G C -0.762 174.171 174.900 0.055 0.000 1.278 155 G CA 0.010 45.139 45.100 0.048 0.000 0.860 155 G HN 0.444 nan 8.290 nan 0.000 0.504 156 G N -1.050 107.779 108.800 0.050 0.000 2.483 156 G HA2 0.574 4.534 3.960 -0.000 0.000 0.521 156 G HA3 0.574 4.534 3.960 -0.000 0.000 0.521 156 G C -0.552 174.388 174.900 0.066 0.000 1.278 156 G CA 0.865 45.992 45.100 0.046 0.000 0.965 156 G HN 2.203 nan 8.290 nan 0.000 0.504 157 E N -1.930 118.307 120.200 0.061 0.000 2.390 157 E HA 0.583 4.933 4.350 -0.000 0.000 0.280 157 E C -0.968 175.689 176.600 0.095 0.000 0.992 157 E CA -1.175 55.282 56.400 0.095 0.000 0.790 157 E CB 1.475 31.222 29.700 0.079 0.000 1.248 157 E HN 1.153 nan 8.360 nan 0.000 0.447 158 F N 2.054 122.015 119.950 0.018 0.000 2.572 158 F HA 0.131 4.658 4.527 -0.000 0.000 0.370 158 F C -0.157 175.645 175.800 0.004 0.000 1.103 158 F CA 0.819 58.822 58.000 0.006 0.000 1.286 158 F CB 0.591 39.597 39.000 0.010 0.000 1.105 158 F HN 0.325 nan 8.300 nan 0.000 0.583 159 Q N 6.313 125.562 119.800 -0.918 0.000 2.397 159 Q HA 0.357 4.697 4.340 -0.000 0.000 0.275 159 Q C -2.517 173.010 176.000 -0.789 0.000 1.090 159 Q CA -2.091 53.350 55.803 -0.604 0.000 0.809 159 Q CB 1.859 30.409 28.738 -0.314 0.000 1.362 159 Q HN 0.394 nan 8.270 nan 0.000 0.431 160 P HA 0.018 nan 4.420 nan 0.000 0.266 160 P C -0.853 176.322 177.300 -0.208 0.000 1.195 160 P CA 0.375 63.345 63.100 -0.217 0.000 0.768 160 P CB 0.339 31.988 31.700 -0.084 0.000 0.838 161 N N -1.533 117.087 118.700 -0.134 0.000 2.927 161 N HA 0.286 5.026 4.740 -0.000 0.000 0.248 161 N C 0.113 175.604 175.510 -0.033 0.000 1.443 161 N CA -0.799 52.196 53.050 -0.092 0.000 0.870 161 N CB 0.403 38.817 38.487 -0.122 0.000 1.444 161 N HN 0.078 nan 8.380 nan 0.000 0.519 162 S N -1.266 114.418 115.700 -0.027 0.000 2.562 162 S HA 0.078 4.548 4.470 -0.000 0.000 0.221 162 S C 0.677 175.273 174.600 -0.006 0.000 0.975 162 S CA 0.461 58.653 58.200 -0.012 0.000 0.918 162 S CB -0.352 62.841 63.200 -0.012 0.000 0.772 162 S HN 0.652 nan 8.310 nan 0.000 0.531 163 E N 1.196 121.391 120.200 -0.008 0.000 2.206 163 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 163 E C 0.736 177.332 176.600 -0.006 0.000 0.935 163 E CA 0.981 57.375 56.400 -0.010 0.000 0.875 163 E CB 0.574 30.262 29.700 -0.020 0.000 0.841 163 E HN 0.690 nan 8.360 nan 0.000 0.477 164 T N -2.342 112.231 114.554 0.033 0.000 2.901 164 T HA 0.414 4.764 4.350 -0.000 0.000 0.293 164 T C 0.599 175.391 174.700 0.152 0.000 1.084 164 T CA -0.512 61.618 62.100 0.051 0.000 1.008 164 T CB 1.949 70.870 68.868 0.088 0.000 1.170 164 T HN -0.064 nan 8.240 nan 0.000 0.509 165 V N -2.695 117.240 119.914 0.035 0.000 3.548 165 V HA 0.815 4.935 4.120 -0.000 0.000 0.279 165 V C 0.452 176.432 176.094 -0.191 0.000 1.446 165 V CA 0.389 62.717 62.300 0.047 0.000 1.023 165 V CB -0.492 31.299 31.823 -0.054 0.000 0.820 165 V HN 1.390 nan 8.190 nan 0.000 0.438 166 A N 0.403 122.845 122.820 -0.629 0.000 2.586 166 A HA 0.907 5.226 4.320 -0.000 0.000 0.290 166 A C -0.575 176.497 177.584 -0.853 0.000 1.086 166 A CA 0.191 51.622 52.037 -1.010 0.000 0.665 166 A CB 1.293 20.045 19.000 -0.412 0.000 1.279 166 A HN 1.462 nan 8.150 nan 0.000 0.423 167 S N -0.962 114.420 115.700 -0.528 0.000 2.570 167 S HA 0.949 5.419 4.470 -0.000 0.000 0.270 167 S C -0.364 174.282 174.600 0.076 0.000 1.149 167 S CA -0.037 58.133 58.200 -0.050 0.000 0.837 167 S CB 1.298 64.439 63.200 -0.098 0.000 1.124 167 S HN 2.639 nan 8.310 nan 0.000 0.465 168 G N 0.134 108.966 108.800 0.054 0.000 2.547 168 G HA2 0.553 4.513 3.960 -0.000 0.000 0.291 168 G HA3 0.553 4.513 3.960 -0.000 0.000 0.291 168 G C -2.112 172.465 174.900 -0.539 0.000 1.471 168 G CA -0.795 44.125 45.100 -0.299 0.000 0.798 168 G HN 0.543 nan 8.290 nan 0.000 0.504 169 F N 0.373 120.056 119.950 -0.446 0.000 2.405 169 F HA 0.691 5.218 4.527 -0.000 0.000 0.355 169 F C -0.258 175.226 175.800 -0.527 0.000 1.121 169 F CA -0.285 57.535 58.000 -0.301 0.000 1.112 169 F CB 1.405 40.305 39.000 -0.166 0.000 1.126 169 F HN 0.193 nan 8.300 nan 0.000 0.481 170 F N 1.172 121.140 119.950 0.030 0.000 2.520 170 F HA 0.371 4.898 4.527 -0.000 0.000 0.322 170 F C 0.343 176.153 175.800 0.016 0.000 1.103 170 F CA -1.017 56.955 58.000 -0.046 0.000 0.926 170 F CB 1.908 40.803 39.000 -0.174 0.000 1.154 170 F HN 0.281 nan 8.300 nan 0.000 0.453 171 S N 2.835 118.637 115.700 0.171 0.000 2.564 171 S HA 0.231 4.701 4.470 -0.000 0.000 0.278 171 S C 1.131 175.802 174.600 0.117 0.000 1.333 171 S CA -0.637 57.637 58.200 0.123 0.000 1.048 171 S CB 0.440 63.683 63.200 0.071 0.000 0.900 171 S HN 0.707 nan 8.310 nan 0.000 0.505 172 L N 3.045 124.333 121.223 0.109 0.000 2.456 172 L HA -0.014 4.326 4.340 -0.000 0.000 0.224 172 L C 1.054 177.951 176.870 0.046 0.000 1.148 172 L CA 0.803 55.693 54.840 0.082 0.000 0.825 172 L CB -0.441 41.673 42.059 0.092 0.000 0.937 172 L HN 0.677 nan 8.230 nan 0.000 0.450 173 D N -0.712 119.713 120.400 0.041 0.000 2.354 173 D HA -0.031 4.609 4.640 -0.000 0.000 0.209 173 D C 0.332 176.642 176.300 0.017 0.000 1.015 173 D CA 0.670 54.684 54.000 0.024 0.000 0.867 173 D CB 0.459 41.271 40.800 0.021 0.000 0.933 173 D HN 0.175 nan 8.370 nan 0.000 0.520 174 D N 0.485 120.901 120.400 0.026 0.000 2.735 174 D HA 0.175 4.815 4.640 -0.000 0.000 0.291 174 D C -0.648 175.658 176.300 0.010 0.000 1.205 174 D CA -0.278 53.733 54.000 0.017 0.000 0.777 174 D CB 0.017 40.834 40.800 0.028 0.000 1.234 174 D HN -0.106 nan 8.370 nan 0.000 0.520 175 L N 1.787 122.980 121.223 -0.050 0.000 2.417 175 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 175 L C -1.407 175.277 176.870 -0.311 0.000 1.158 175 L CA -1.299 53.438 54.840 -0.171 0.000 0.819 175 L CB 0.520 42.501 42.059 -0.129 0.000 1.112 175 L HN 0.244 nan 8.230 nan 0.000 0.458 176 P HA 0.310 nan 4.420 nan 0.000 0.282 176 P C -2.720 174.374 177.300 -0.343 0.000 1.287 176 P CA -1.732 60.950 63.100 -0.697 0.000 0.792 176 P CB -0.417 30.270 31.700 -1.687 0.000 1.163 177 P HA 0.176 nan 4.420 nan 0.000 0.267 177 P C -0.476 176.889 177.300 0.107 0.000 1.209 177 P CA 0.503 63.617 63.100 0.024 0.000 0.763 177 P CB 0.308 32.051 31.700 0.072 0.000 0.816 178 L N 3.281 124.540 121.223 0.059 0.000 2.334 178 L HA 0.315 4.654 4.340 -0.000 0.000 0.275 178 L C 0.356 177.307 176.870 0.135 0.000 1.036 178 L CA -1.115 53.788 54.840 0.104 0.000 0.807 178 L CB 0.820 42.916 42.059 0.061 0.000 1.231 178 L HN 0.310 nan 8.230 nan 0.000 0.438 179 Y N 2.729 123.044 120.300 0.024 0.000 2.627 179 Y HA 0.193 4.743 4.550 -0.000 0.000 0.347 179 Y C 0.883 176.789 175.900 0.010 0.000 1.099 179 Y CA -0.435 57.666 58.100 0.001 0.000 1.408 179 Y CB 0.038 38.481 38.460 -0.027 0.000 1.247 179 Y HN 0.498 nan 8.280 nan 0.000 0.506 180 L N 3.306 124.669 121.223 0.233 0.000 2.127 180 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 180 L C 2.376 179.359 176.870 0.188 0.000 1.089 180 L CA 1.431 56.367 54.840 0.160 0.000 0.757 180 L CB -0.582 41.529 42.059 0.087 0.000 0.899 180 L HN 0.771 nan 8.230 nan 0.000 0.434 181 G N -0.208 108.763 108.800 0.284 0.000 2.448 181 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 181 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 181 G C 1.755 176.714 174.900 0.098 0.000 1.127 181 G CA 0.562 45.799 45.100 0.228 0.000 0.766 181 G HN 0.341 nan 8.290 nan 0.000 0.552 182 K N 0.051 120.467 120.400 0.026 0.000 2.168 182 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 182 K C 0.148 176.772 176.600 0.040 0.000 1.049 182 K CA 0.707 56.908 56.287 -0.145 0.000 0.974 182 K CB 0.175 32.435 32.500 -0.399 0.000 0.792 182 K HN 0.475 nan 8.250 nan 0.000 0.463 183 N N 0.724 119.498 118.700 0.123 0.000 2.493 183 N HA 0.051 4.791 4.740 -0.000 0.000 0.279 183 N C -1.057 174.529 175.510 0.127 0.000 1.082 183 N CA -0.519 52.650 53.050 0.200 0.000 0.963 183 N CB 1.736 40.359 38.487 0.228 0.000 1.627 183 N HN -0.118 nan 8.380 nan 0.000 0.499 184 T N -1.991 112.618 114.554 0.092 0.000 2.847 184 T HA 0.513 4.863 4.350 -0.000 0.000 0.279 184 T C 1.527 176.242 174.700 0.025 0.000 0.984 184 T CA -0.106 62.023 62.100 0.049 0.000 0.988 184 T CB 1.510 70.396 68.868 0.030 0.000 1.040 184 T HN 0.617 nan 8.240 nan 0.000 0.528 185 A N 0.564 123.394 122.820 0.016 0.000 1.933 185 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 185 A C 2.153 179.739 177.584 0.003 0.000 1.175 185 A CA 1.616 53.658 52.037 0.010 0.000 0.628 185 A CB -1.034 17.969 19.000 0.005 0.000 0.814 185 A HN 0.916 nan 8.150 nan 0.000 0.444 186 E N 0.083 120.279 120.200 -0.007 0.000 2.051 186 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 186 E C 2.197 178.767 176.600 -0.050 0.000 0.991 186 E CA 1.722 58.112 56.400 -0.017 0.000 0.799 186 E CB -0.328 29.362 29.700 -0.016 0.000 0.748 186 E HN 0.766 nan 8.360 nan 0.000 0.449 187 Q N -0.090 119.648 119.800 -0.102 0.000 2.119 187 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 187 Q C 2.224 178.114 176.000 -0.183 0.000 0.972 187 Q CA 0.920 56.564 55.803 -0.265 0.000 0.847 187 Q CB -0.091 28.363 28.738 -0.472 0.000 0.903 187 Q HN 0.291 nan 8.270 nan 0.000 0.433 188 L N -0.041 121.155 121.223 -0.045 0.000 2.056 188 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 188 L C 2.510 179.435 176.870 0.092 0.000 1.078 188 L CA 0.951 55.822 54.840 0.052 0.000 0.749 188 L CB -0.708 41.390 42.059 0.066 0.000 0.901 188 L HN 0.222 nan 8.230 nan 0.000 0.433 189 A N 0.119 122.966 122.820 0.045 0.000 1.933 189 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 189 A C 2.237 179.833 177.584 0.021 0.000 1.175 189 A CA 1.534 53.595 52.037 0.040 0.000 0.628 189 A CB -0.627 18.389 19.000 0.026 0.000 0.814 189 A HN 0.316 nan 8.150 nan 0.000 0.444 190 L N -0.314 120.914 121.223 0.009 0.000 2.046 190 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 190 L C 2.524 179.354 176.870 -0.067 0.000 1.077 190 L CA 2.157 57.019 54.840 0.036 0.000 0.747 190 L CB -0.676 41.404 42.059 0.034 0.000 0.896 190 L HN 0.484 nan 8.230 nan 0.000 0.432 191 C N -1.148 118.128 119.300 -0.039 0.000 2.429 191 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 191 C C 2.664 177.598 174.990 -0.094 0.000 1.262 191 C CA 0.785 59.814 59.018 0.018 0.000 1.733 191 C CB -1.128 26.761 27.740 0.248 0.000 2.010 191 C HN 0.657 nan 8.230 nan 0.000 0.483 192 L N 1.509 122.675 121.223 -0.095 0.000 2.017 192 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 192 L C 2.511 179.110 176.870 -0.452 0.000 1.073 192 L CA 2.115 56.620 54.840 -0.559 0.000 0.745 192 L CB -1.004 40.931 42.059 -0.207 0.000 0.894 192 L HN 0.412 nan 8.230 nan 0.000 0.432 193 E N -0.594 119.460 120.200 -0.244 0.000 2.085 193 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 193 E C 2.063 178.461 176.600 -0.335 0.000 0.994 193 E CA 1.260 57.572 56.400 -0.147 0.000 0.801 193 E CB -0.180 29.565 29.700 0.076 0.000 0.743 193 E HN 0.634 nan 8.360 nan 0.000 0.453 194 A N 0.911 123.234 122.820 -0.827 0.000 1.902 194 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 194 A C 2.330 179.564 177.584 -0.583 0.000 1.181 194 A CA 2.157 53.438 52.037 -1.259 0.000 0.623 194 A CB -0.792 17.236 19.000 -1.619 0.000 0.818 194 A HN 0.458 nan 8.150 nan 0.000 0.443 195 S N -0.423 114.975 115.700 -0.504 0.000 2.423 195 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 195 S C 1.815 176.239 174.600 -0.295 0.000 1.014 195 S CA 1.212 59.175 58.200 -0.396 0.000 0.965 195 S CB -0.352 62.452 63.200 -0.660 0.000 0.785 195 S HN 0.605 nan 8.310 nan 0.000 0.495 196 R N 0.936 121.269 120.500 -0.279 0.000 2.297 196 R HA 0.300 4.640 4.340 -0.000 0.000 0.197 196 R C -0.120 176.132 176.300 -0.081 0.000 0.943 196 R CA 0.159 56.160 56.100 -0.164 0.000 1.038 196 R CB 0.234 30.447 30.300 -0.145 0.000 0.957 196 R HN 0.275 nan 8.270 nan 0.000 0.484 197 S N 0.538 116.205 115.700 -0.054 0.000 2.442 197 S HA 0.073 4.543 4.470 -0.000 0.000 0.297 197 S C 0.681 175.286 174.600 0.008 0.000 1.131 197 S CA -0.632 57.597 58.200 0.050 0.000 1.092 197 S CB 2.183 65.535 63.200 0.253 0.000 0.998 197 S HN 0.225 nan 8.310 nan 0.000 0.478 198 E N 2.104 122.270 120.200 -0.058 0.000 2.051 198 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 198 E C -0.189 176.250 176.600 -0.269 0.000 0.991 198 E CA 1.065 57.339 56.400 -0.211 0.000 0.799 198 E CB 0.115 29.612 29.700 -0.338 0.000 0.748 198 E HN 0.651 nan 8.360 nan 0.000 0.449 199 H N -1.175 117.965 119.070 0.118 0.000 2.472 199 H HA 0.211 4.767 4.556 -0.000 0.000 0.338 199 H C -1.090 174.392 175.328 0.256 0.000 1.133 199 H CA -0.469 55.664 56.048 0.141 0.000 1.216 199 H CB 0.799 30.609 29.762 0.080 0.000 1.497 199 H HN 0.256 nan 8.280 nan 0.000 0.500 200 W N 2.628 124.013 121.300 0.141 0.000 3.097 200 W HA 0.186 4.845 4.660 -0.000 0.000 0.335 200 W C -1.131 175.438 176.519 0.083 0.000 1.114 200 W CA -0.582 56.816 57.345 0.087 0.000 1.231 200 W CB 2.205 31.702 29.460 0.061 0.000 1.388 200 W HN 0.580 nan 8.180 nan 0.000 0.485 201 E N 3.097 122.919 120.200 -0.631 0.000 2.046 201 E HA 0.247 4.596 4.350 -0.000 0.000 0.279 201 E C -0.271 175.947 176.600 -0.637 0.000 0.989 201 E CA 0.009 56.134 56.400 -0.458 0.000 0.798 201 E CB 1.076 30.574 29.700 -0.337 0.000 1.086 201 E HN 0.161 nan 8.360 nan 0.000 0.399 202 T N 5.639 120.104 114.554 -0.148 0.000 2.871 202 T HA 0.098 4.447 4.350 -0.000 0.000 0.296 202 T C 0.065 174.862 174.700 0.162 0.000 0.998 202 T CA -0.152 62.028 62.100 0.133 0.000 1.162 202 T CB 0.154 69.144 68.868 0.203 0.000 0.947 202 T HN 0.213 nan 8.240 nan 0.000 0.536 203 R N 2.766 123.402 120.500 0.227 0.000 2.459 203 R HA 0.619 4.959 4.340 -0.000 0.000 0.281 203 R C -0.303 176.220 176.300 0.371 0.000 1.050 203 R CA -0.551 55.679 56.100 0.216 0.000 1.055 203 R CB 0.474 30.851 30.300 0.130 0.000 1.045 203 R HN 0.701 nan 8.270 nan 0.000 0.495 204 F N -1.160 118.816 119.950 0.045 0.000 2.693 204 F HA 0.572 5.099 4.527 0.000 0.000 0.309 204 F C -1.377 174.450 175.800 0.045 0.000 1.129 204 F CA -1.533 56.504 58.000 0.061 0.000 0.948 204 F CB 1.411 40.447 39.000 0.059 0.000 1.315 204 F HN 0.501 nan 8.300 nan 0.000 0.447 205 D N 0.000 120.425 120.400 0.042 0.000 6.856 205 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 205 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 205 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683