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 3l9j_1_C DATA FIRST_RESID 46 DATA SEQUENCE LQTVcLXXXX XHMKcFLAFT QTKTFHEASE DcISRGGTLS TPQTGSENDA DATA SEQUENCE LYEYLRQSVG NEAEIWLGLN KRWSRYFWVD MTGTRIAYKN WEHSSDAQPD DATA SEQUENCE PSNWENcAVL SGAANGKWFG KRcRDQLPYI cQFGI 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 46 L HA 0.000 nan 4.340 nan 0.000 0.249 46 L C 0.000 176.834 176.870 -0.060 0.000 1.165 46 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 46 L CB 0.000 41.993 42.059 -0.109 0.000 0.961 47 Q N 1.976 121.781 119.800 0.007 0.000 2.294 47 Q HA 0.472 4.812 4.340 -0.000 0.000 0.257 47 Q C -0.300 175.765 176.000 0.107 0.000 0.955 47 Q CA -0.099 55.732 55.803 0.048 0.000 0.936 47 Q CB 1.435 30.210 28.738 0.062 0.000 1.188 47 Q HN 0.531 nan 8.270 nan 0.000 0.420 48 T N 2.591 117.159 114.554 0.023 0.000 2.769 48 T HA 0.222 4.572 4.350 -0.000 0.000 0.293 48 T C 0.348 175.022 174.700 -0.043 0.000 0.931 48 T CA -0.380 61.711 62.100 -0.016 0.000 1.139 48 T CB 0.077 68.900 68.868 -0.076 0.000 0.881 48 T HN 0.414 nan 8.240 nan 0.000 0.532 49 V N 1.430 121.269 119.914 -0.125 0.000 2.483 49 V HA 0.765 4.885 4.120 -0.000 0.000 0.295 49 V C -0.167 175.808 176.094 -0.200 0.000 1.035 49 V CA -0.989 61.230 62.300 -0.135 0.000 0.896 49 V CB 0.918 32.679 31.823 -0.102 0.000 0.986 49 V HN 0.940 nan 8.190 nan 0.000 0.447 50 c N 3.650 122.161 118.600 -0.148 0.000 2.614 50 c HA 1.010 5.580 4.570 -0.000 0.000 0.320 50 c C 0.642 174.647 174.090 -0.143 0.000 1.200 50 c CA 0.021 56.250 56.329 -0.166 0.000 1.700 50 c CB 0.728 43.177 42.510 -0.102 0.000 2.275 50 c HN 1.364 nan 8.230 nan 0.000 0.492 58 M N 2.452 122.161 119.600 0.182 0.000 2.242 58 M HA 0.229 4.709 4.480 -0.000 0.000 0.344 58 M C -0.027 176.267 176.300 -0.009 0.000 1.140 58 M CA 0.171 55.534 55.300 0.105 0.000 1.160 58 M CB 1.470 34.158 32.600 0.146 0.000 1.491 58 M HN 0.208 nan 8.290 nan 0.000 0.459 59 K N 2.919 123.270 120.400 -0.082 0.000 2.413 59 K HA 0.502 4.822 4.320 -0.000 0.000 0.257 59 K C -1.905 174.515 176.600 -0.299 0.000 0.946 59 K CA -0.635 55.551 56.287 -0.168 0.000 0.823 59 K CB 1.005 33.374 32.500 -0.217 0.000 1.109 59 K HN 0.776 nan 8.250 nan 0.000 0.427 60 c N 3.583 122.060 118.600 -0.206 0.000 2.470 60 c HA 0.663 5.233 4.570 -0.000 0.000 0.341 60 c C -0.948 173.068 174.090 -0.123 0.000 1.190 60 c CA -0.855 55.345 56.329 -0.214 0.000 1.904 60 c CB 0.141 42.614 42.510 -0.062 0.000 2.354 60 c HN 0.709 nan 8.230 nan 0.000 0.509 61 F N 1.549 121.458 119.950 -0.069 0.000 2.546 61 F HA 0.800 5.327 4.527 -0.000 0.000 0.320 61 F C -0.269 175.491 175.800 -0.067 0.000 1.076 61 F CA -1.266 56.668 58.000 -0.111 0.000 0.928 61 F CB 1.533 40.183 39.000 -0.583 0.000 1.189 61 F HN 0.255 nan 8.300 nan 0.000 0.465 62 L N 2.283 123.792 121.223 0.477 0.000 2.476 62 L HA 0.836 5.176 4.340 -0.000 0.000 0.269 62 L C -0.873 176.190 176.870 0.322 0.000 0.965 62 L CA -0.621 54.432 54.840 0.355 0.000 0.845 62 L CB 1.360 43.605 42.059 0.310 0.000 1.259 62 L HN 0.689 nan 8.230 nan 0.000 0.403 63 A N 4.109 127.032 122.820 0.172 0.000 2.293 63 A HA 0.801 5.121 4.320 -0.000 0.000 0.302 63 A C -1.236 176.059 177.584 -0.481 0.000 1.119 63 A CA -0.147 51.875 52.037 -0.024 0.000 0.823 63 A CB 0.294 19.214 19.000 -0.133 0.000 1.097 63 A HN 0.554 nan 8.150 nan 0.000 0.491 64 F N 0.502 120.278 119.950 -0.290 0.000 2.539 64 F HA 0.346 4.873 4.527 0.000 0.000 0.328 64 F C 1.309 176.878 175.800 -0.385 0.000 1.148 64 F CA -0.060 57.680 58.000 -0.434 0.000 0.940 64 F CB 2.586 41.031 39.000 -0.926 0.000 1.194 64 F HN 0.663 nan 8.300 nan 0.000 0.438 65 T N -1.914 112.588 114.554 -0.088 0.000 3.014 65 T HA 0.089 4.439 4.350 -0.000 0.000 0.250 65 T C 0.511 175.216 174.700 0.008 0.000 1.060 65 T CA 0.023 62.089 62.100 -0.056 0.000 1.040 65 T CB -0.026 68.802 68.868 -0.066 0.000 0.971 65 T HN 0.503 nan 8.240 nan 0.000 0.497 66 Q N 3.941 123.773 119.800 0.053 0.000 2.300 66 Q HA 0.215 4.555 4.340 -0.000 0.000 0.262 66 Q C 0.112 176.218 176.000 0.176 0.000 1.109 66 Q CA -0.237 55.628 55.803 0.103 0.000 0.905 66 Q CB 0.533 29.346 28.738 0.125 0.000 1.280 66 Q HN 0.601 nan 8.270 nan 0.000 0.426 67 T N 1.332 115.979 114.554 0.155 0.000 2.946 67 T HA 0.162 4.512 4.350 -0.000 0.000 0.311 67 T C 0.058 174.928 174.700 0.282 0.000 1.063 67 T CA -0.348 61.878 62.100 0.211 0.000 1.139 67 T CB 0.876 69.818 68.868 0.123 0.000 0.994 67 T HN 0.292 nan 8.240 nan 0.000 0.547 68 K N 1.287 121.925 120.400 0.396 0.000 2.495 68 K HA 0.465 4.784 4.320 -0.000 0.000 0.268 68 K C 0.304 177.171 176.600 0.444 0.000 1.008 68 K CA -0.755 55.722 56.287 0.317 0.000 0.882 68 K CB 1.748 34.367 32.500 0.197 0.000 1.443 68 K HN 0.922 nan 8.250 nan 0.000 0.447 69 T N -1.948 112.765 114.554 0.265 0.000 2.766 69 T HA 0.125 4.475 4.350 -0.000 0.000 0.295 69 T C 1.348 175.964 174.700 -0.139 0.000 1.024 69 T CA -0.367 61.884 62.100 0.252 0.000 1.018 69 T CB 0.192 69.138 68.868 0.130 0.000 1.002 69 T HN 0.489 nan 8.240 nan 0.000 0.532 70 F N 0.867 120.322 119.950 -0.825 0.000 2.095 70 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 70 F C 2.508 177.900 175.800 -0.680 0.000 1.104 70 F CA 2.294 59.428 58.000 -1.444 0.000 1.232 70 F CB -0.785 37.354 39.000 -1.434 0.000 0.987 70 F HN 0.912 nan 8.300 nan 0.000 0.475 71 H N 0.039 118.830 119.070 -0.464 0.000 2.319 71 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 71 H C 2.086 177.151 175.328 -0.437 0.000 1.092 71 H CA 2.517 58.315 56.048 -0.417 0.000 1.302 71 H CB -0.326 29.344 29.762 -0.152 0.000 1.373 71 H HN 0.486 nan 8.280 nan 0.000 0.497 72 E N -0.210 119.801 120.200 -0.315 0.000 2.072 72 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 72 E C 2.424 178.720 176.600 -0.506 0.000 0.985 72 E CA 0.755 56.964 56.400 -0.319 0.000 0.801 72 E CB -0.161 29.469 29.700 -0.117 0.000 0.750 72 E HN 0.607 nan 8.360 nan 0.000 0.452 73 A N 0.971 123.367 122.820 -0.707 0.000 1.902 73 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 73 A C 2.279 179.313 177.584 -0.918 0.000 1.181 73 A CA 1.876 53.187 52.037 -1.210 0.000 0.623 73 A CB -0.651 17.561 19.000 -1.314 0.000 0.818 73 A HN 0.230 nan 8.150 nan 0.000 0.443 74 S N -0.789 114.390 115.700 -0.868 0.000 2.368 74 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 74 S C 1.920 176.211 174.600 -0.515 0.000 1.029 74 S CA 1.437 59.210 58.200 -0.712 0.000 0.988 74 S CB -0.364 62.288 63.200 -0.914 0.000 0.838 74 S HN 0.545 nan 8.310 nan 0.000 0.462 75 E N 1.143 121.016 120.200 -0.544 0.000 2.150 75 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 75 E C 1.748 178.178 176.600 -0.284 0.000 0.985 75 E CA 0.956 57.122 56.400 -0.391 0.000 0.814 75 E CB -0.632 28.813 29.700 -0.425 0.000 0.752 75 E HN 0.568 nan 8.360 nan 0.000 0.466 76 D N 0.496 120.706 120.400 -0.317 0.000 2.092 76 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 76 D C 1.976 178.156 176.300 -0.201 0.000 0.994 76 D CA 1.185 55.042 54.000 -0.238 0.000 0.828 76 D CB -0.268 40.370 40.800 -0.269 0.000 0.963 76 D HN 0.130 nan 8.370 nan 0.000 0.450 77 c N 0.128 118.578 118.600 -0.249 0.000 2.429 77 c HA -0.052 4.518 4.570 -0.000 0.000 0.277 77 c C 2.923 176.930 174.090 -0.138 0.000 1.262 77 c CA 0.140 56.357 56.329 -0.188 0.000 1.733 77 c CB -1.123 41.251 42.510 -0.227 0.000 2.010 77 c HN 0.409 nan 8.230 nan 0.000 0.483 78 I N 2.167 122.640 120.570 -0.162 0.000 2.208 78 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 78 I C 2.643 178.732 176.117 -0.046 0.000 1.097 78 I CA 2.112 63.347 61.300 -0.108 0.000 1.363 78 I CB -0.502 37.419 38.000 -0.131 0.000 1.051 78 I HN 0.439 nan 8.210 nan 0.000 0.413 79 S N 0.866 116.536 115.700 -0.051 0.000 2.447 79 S HA -0.127 4.342 4.470 -0.000 0.000 0.233 79 S C 1.926 176.557 174.600 0.052 0.000 1.006 79 S CA 0.711 58.906 58.200 -0.009 0.000 0.957 79 S CB -0.398 62.788 63.200 -0.024 0.000 0.773 79 S HN 0.440 nan 8.310 nan 0.000 0.507 80 R N 0.649 121.211 120.500 0.104 0.000 2.317 80 R HA 0.286 4.626 4.340 -0.000 0.000 0.208 80 R C 1.380 177.885 176.300 0.341 0.000 0.914 80 R CA 0.396 56.644 56.100 0.247 0.000 1.060 80 R CB -0.110 30.433 30.300 0.406 0.000 1.015 80 R HN 0.577 nan 8.270 nan 0.000 0.498 81 G N 0.167 109.087 108.800 0.200 0.000 2.132 81 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.228 81 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.228 81 G C 0.194 175.201 174.900 0.178 0.000 1.000 81 G CA -0.053 45.157 45.100 0.183 0.000 0.693 81 G HN 0.575 nan 8.290 nan 0.000 0.515 82 G N -2.068 106.714 108.800 -0.031 0.000 3.257 82 G HA2 0.896 4.856 3.960 -0.000 0.000 0.205 82 G HA3 0.896 4.856 3.960 -0.000 0.000 0.205 82 G C -0.516 174.213 174.900 -0.285 0.000 1.234 82 G CA 0.513 45.375 45.100 -0.397 0.000 0.918 82 G HN 1.134 nan 8.290 nan 0.000 0.602 83 T N -0.890 113.467 114.554 -0.328 0.000 2.889 83 T HA 0.481 4.831 4.350 -0.000 0.000 0.315 83 T C -0.772 173.835 174.700 -0.155 0.000 1.291 83 T CA -0.563 61.424 62.100 -0.189 0.000 1.028 83 T CB 1.157 69.962 68.868 -0.105 0.000 1.235 83 T HN 0.409 nan 8.240 nan 0.000 0.491 84 L N 3.136 124.282 121.223 -0.128 0.000 2.540 84 L HA 0.221 4.561 4.340 -0.000 0.000 0.276 84 L C 0.992 177.864 176.870 0.004 0.000 1.212 84 L CA 0.014 54.824 54.840 -0.050 0.000 0.893 84 L CB 0.885 42.897 42.059 -0.079 0.000 1.138 84 L HN 0.625 nan 8.230 nan 0.000 0.491 85 S N 1.842 117.566 115.700 0.040 0.000 2.548 85 S HA 0.278 4.748 4.470 -0.000 0.000 0.277 85 S C -0.168 174.443 174.600 0.018 0.000 1.315 85 S CA -0.445 57.787 58.200 0.052 0.000 1.050 85 S CB 0.362 63.584 63.200 0.038 0.000 0.918 85 S HN 0.615 nan 8.310 nan 0.000 0.497 86 T N 7.049 121.629 114.554 0.043 0.000 3.038 86 T HA 0.364 4.714 4.350 -0.000 0.000 0.344 86 T C -2.789 171.976 174.700 0.107 0.000 1.054 86 T CA -0.897 61.217 62.100 0.023 0.000 1.092 86 T CB 1.331 70.226 68.868 0.044 0.000 1.031 86 T HN 0.370 nan 8.240 nan 0.000 0.482 87 P HA 0.122 nan 4.420 nan 0.000 0.262 87 P C 0.425 177.850 177.300 0.209 0.000 1.182 87 P CA 0.169 63.382 63.100 0.188 0.000 0.761 87 P CB 0.588 32.470 31.700 0.304 0.000 0.795 88 Q N 0.558 120.380 119.800 0.037 0.000 2.247 88 Q HA 0.123 4.463 4.340 -0.000 0.000 0.211 88 Q C 0.401 176.287 176.000 -0.190 0.000 0.861 88 Q CA 0.344 56.174 55.803 0.045 0.000 0.949 88 Q CB 0.581 29.360 28.738 0.067 0.000 1.115 88 Q HN 0.610 nan 8.270 nan 0.000 0.507 89 T N -5.788 108.430 114.554 -0.560 0.000 2.821 89 T HA 0.414 4.764 4.350 -0.000 0.000 0.306 89 T C 0.900 174.978 174.700 -1.036 0.000 1.313 89 T CA -0.255 61.425 62.100 -0.700 0.000 1.012 89 T CB 1.176 69.885 68.868 -0.264 0.000 1.298 89 T HN -0.010 nan 8.240 nan 0.000 0.502 90 G N 0.632 109.021 108.800 -0.686 0.000 2.442 90 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 90 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.219 90 G C 1.477 176.285 174.900 -0.154 0.000 1.141 90 G CA 1.117 46.035 45.100 -0.304 0.000 0.763 90 G HN 0.714 nan 8.290 nan 0.000 0.554 91 S N 0.240 115.865 115.700 -0.125 0.000 2.387 91 S HA -0.022 4.448 4.470 -0.000 0.000 0.226 91 S C 2.158 176.755 174.600 -0.004 0.000 1.026 91 S CA 1.039 59.217 58.200 -0.036 0.000 0.972 91 S CB -0.130 63.055 63.200 -0.025 0.000 0.814 91 S HN 0.563 nan 8.310 nan 0.000 0.477 92 E N 1.520 121.693 120.200 -0.045 0.000 2.085 92 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 92 E C 2.014 178.664 176.600 0.083 0.000 0.994 92 E CA 0.754 57.174 56.400 0.034 0.000 0.801 92 E CB -0.263 29.436 29.700 -0.002 0.000 0.743 92 E HN 0.424 nan 8.360 nan 0.000 0.453 93 N N 0.981 119.689 118.700 0.013 0.000 2.069 93 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 93 N C 1.405 177.025 175.510 0.184 0.000 1.031 93 N CA 1.313 54.447 53.050 0.141 0.000 0.852 93 N CB -0.011 38.582 38.487 0.176 0.000 1.018 93 N HN 0.096 nan 8.380 nan 0.000 0.423 94 D N 0.807 121.296 120.400 0.148 0.000 2.106 94 D HA -0.153 4.487 4.640 -0.000 0.000 0.191 94 D C 1.841 178.273 176.300 0.219 0.000 0.997 94 D CA 1.342 55.470 54.000 0.213 0.000 0.834 94 D CB -0.506 40.376 40.800 0.137 0.000 0.956 94 D HN 0.377 nan 8.370 nan 0.000 0.448 95 A N 0.716 123.648 122.820 0.187 0.000 1.883 95 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 95 A C 2.206 179.952 177.584 0.269 0.000 1.186 95 A CA 1.271 53.448 52.037 0.233 0.000 0.624 95 A CB -0.820 18.341 19.000 0.268 0.000 0.822 95 A HN 0.242 nan 8.150 nan 0.000 0.444 96 L N -1.505 119.836 121.223 0.197 0.000 2.017 96 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 96 L C 2.371 179.301 176.870 0.100 0.000 1.073 96 L CA 2.503 57.337 54.840 -0.009 0.000 0.745 96 L CB -1.030 40.991 42.059 -0.062 0.000 0.894 96 L HN 0.571 nan 8.230 nan 0.000 0.432 97 Y N 0.430 120.759 120.300 0.049 0.000 2.165 97 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 97 Y C 2.346 178.270 175.900 0.040 0.000 1.155 97 Y CA 2.064 60.190 58.100 0.044 0.000 1.164 97 Y CB -0.321 38.175 38.460 0.060 0.000 0.978 97 Y HN 0.306 nan 8.280 nan 0.000 0.513 98 E N -0.689 119.394 120.200 -0.196 0.000 2.072 98 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 98 E C 2.100 178.655 176.600 -0.076 0.000 0.985 98 E CA 1.446 57.695 56.400 -0.252 0.000 0.801 98 E CB -1.007 28.642 29.700 -0.084 0.000 0.750 98 E HN 0.670 nan 8.360 nan 0.000 0.452 99 Y N 1.735 122.002 120.300 -0.055 0.000 2.181 99 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 99 Y C 2.291 178.148 175.900 -0.072 0.000 1.146 99 Y CA 1.264 59.350 58.100 -0.023 0.000 1.164 99 Y CB -0.447 38.052 38.460 0.064 0.000 0.982 99 Y HN 0.026 nan 8.280 nan 0.000 0.515 100 L N 0.140 121.239 121.223 -0.207 0.000 1.989 100 L HA -0.285 4.055 4.340 -0.000 0.000 0.211 100 L C 2.523 179.251 176.870 -0.237 0.000 1.071 100 L CA 1.906 56.606 54.840 -0.233 0.000 0.749 100 L CB -0.415 41.612 42.059 -0.054 0.000 0.890 100 L HN 0.169 nan 8.230 nan 0.000 0.431 101 R N -0.581 119.785 120.500 -0.223 0.000 2.083 101 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 101 R C 2.297 178.486 176.300 -0.186 0.000 1.137 101 R CA 2.102 58.085 56.100 -0.195 0.000 0.951 101 R CB -0.548 29.595 30.300 -0.261 0.000 0.851 101 R HN 0.585 nan 8.270 nan 0.000 0.434 102 Q N 0.209 119.885 119.800 -0.207 0.000 2.030 102 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 102 Q C 2.417 178.279 176.000 -0.230 0.000 0.986 102 Q CA 2.238 57.933 55.803 -0.180 0.000 0.843 102 Q CB -0.087 28.575 28.738 -0.127 0.000 0.904 102 Q HN 0.412 nan 8.270 nan 0.000 0.420 103 S N -0.825 114.632 115.700 -0.404 0.000 2.388 103 S HA -0.023 4.447 4.470 -0.000 0.000 0.223 103 S C 1.934 176.367 174.600 -0.279 0.000 1.034 103 S CA 0.978 58.924 58.200 -0.423 0.000 0.963 103 S CB -0.106 62.584 63.200 -0.849 0.000 0.827 103 S HN 0.151 nan 8.310 nan 0.000 0.481 104 V N 0.667 120.426 119.914 -0.258 0.000 3.212 104 V HA 0.548 4.668 4.120 -0.000 0.000 0.244 104 V C 1.130 177.152 176.094 -0.119 0.000 1.151 104 V CA 0.571 62.770 62.300 -0.168 0.000 1.119 104 V CB -0.212 31.521 31.823 -0.150 0.000 0.838 104 V HN 0.867 nan 8.190 nan 0.000 0.470 105 G N 0.191 108.921 108.800 -0.117 0.000 2.329 105 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.308 105 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.308 105 G C -0.440 174.424 174.900 -0.060 0.000 1.587 105 G CA -0.131 44.922 45.100 -0.079 0.000 0.978 105 G HN 0.085 nan 8.290 nan 0.000 0.685 106 N N -0.266 118.409 118.700 -0.042 0.000 2.309 106 N HA -0.027 4.713 4.740 -0.000 0.000 0.182 106 N C 1.251 176.783 175.510 0.035 0.000 1.018 106 N CA 1.205 54.248 53.050 -0.012 0.000 0.876 106 N CB 0.247 38.730 38.487 -0.006 0.000 0.972 106 N HN 0.449 nan 8.380 nan 0.000 0.434 107 E N -0.077 120.131 120.200 0.013 0.000 2.538 107 E HA 0.236 4.586 4.350 -0.000 0.000 0.207 107 E C 0.007 176.606 176.600 -0.001 0.000 1.002 107 E CA -0.149 56.262 56.400 0.018 0.000 0.952 107 E CB 0.467 30.168 29.700 0.002 0.000 1.031 107 E HN 0.269 nan 8.360 nan 0.000 0.476 108 A N 1.193 124.007 122.820 -0.010 0.000 2.313 108 A HA 0.329 4.649 4.320 -0.000 0.000 0.261 108 A C 0.099 177.668 177.584 -0.025 0.000 1.090 108 A CA -0.154 51.863 52.037 -0.034 0.000 0.807 108 A CB 0.615 19.584 19.000 -0.052 0.000 1.055 108 A HN -0.033 nan 8.150 nan 0.000 0.492 109 E N -0.421 119.740 120.200 -0.064 0.000 2.222 109 E HA 0.537 4.887 4.350 -0.000 0.000 0.267 109 E C -1.158 175.371 176.600 -0.118 0.000 0.884 109 E CA -0.377 55.979 56.400 -0.073 0.000 0.764 109 E CB 1.961 31.589 29.700 -0.121 0.000 1.169 109 E HN 0.608 nan 8.360 nan 0.000 0.413 110 I N -2.119 118.403 120.570 -0.080 0.000 2.689 110 I HA 0.502 4.672 4.170 -0.000 0.000 0.299 110 I C -0.717 175.399 176.117 -0.002 0.000 1.059 110 I CA -1.134 60.134 61.300 -0.052 0.000 1.055 110 I CB 1.152 39.171 38.000 0.031 0.000 1.243 110 I HN 0.500 nan 8.210 nan 0.000 0.425 111 W N 4.688 126.065 121.300 0.129 0.000 2.295 111 W HA 0.360 5.020 4.660 0.000 0.000 0.335 111 W C -0.260 176.281 176.519 0.037 0.000 1.351 111 W CA -0.363 57.053 57.345 0.118 0.000 1.273 111 W CB 0.427 29.988 29.460 0.169 0.000 1.214 111 W HN 0.339 nan 8.180 nan 0.000 0.563 112 L N 2.814 124.188 121.223 0.251 0.000 2.375 112 L HA 0.485 4.824 4.340 -0.000 0.000 0.268 112 L C 1.190 178.156 176.870 0.160 0.000 1.058 112 L CA -0.803 54.042 54.840 0.009 0.000 0.803 112 L CB 0.865 42.683 42.059 -0.401 0.000 1.212 112 L HN 0.584 nan 8.230 nan 0.000 0.451 113 G N 3.071 111.922 108.800 0.086 0.000 3.213 113 G HA2 0.467 4.427 3.960 -0.000 0.000 0.263 113 G HA3 0.467 4.427 3.960 -0.000 0.000 0.263 113 G C -0.423 174.577 174.900 0.166 0.000 0.829 113 G CA -0.081 45.128 45.100 0.181 0.000 1.983 113 G HN 0.268 nan 8.290 nan 0.000 0.616 114 L N 0.886 122.210 121.223 0.169 0.000 2.409 114 L HA 0.601 4.941 4.340 -0.000 0.000 0.262 114 L C -0.504 176.435 176.870 0.115 0.000 0.992 114 L CA -1.161 53.774 54.840 0.159 0.000 0.817 114 L CB 2.848 44.936 42.059 0.048 0.000 1.350 114 L HN 0.589 nan 8.230 nan 0.000 0.411 115 N N 0.052 118.894 118.700 0.238 0.000 2.823 115 N HA 0.435 5.175 4.740 -0.000 0.000 0.251 115 N C -1.170 174.284 175.510 -0.093 0.000 1.392 115 N CA -0.896 52.168 53.050 0.025 0.000 0.864 115 N CB 1.660 39.953 38.487 -0.324 0.000 1.481 115 N HN 0.574 nan 8.380 nan 0.000 0.508 116 K N -0.612 119.473 120.400 -0.525 0.000 2.644 116 K HA 0.291 4.611 4.320 -0.000 0.000 0.198 116 K C 1.012 177.214 176.600 -0.664 0.000 1.113 116 K CA -0.596 55.261 56.287 -0.717 0.000 1.073 116 K CB 0.572 32.280 32.500 -1.320 0.000 0.811 116 K HN 0.348 nan 8.250 nan 0.000 0.508 117 R N 1.061 121.184 120.500 -0.628 0.000 2.096 117 R HA -0.111 4.228 4.340 -0.000 0.000 0.240 117 R C 0.391 176.184 176.300 -0.844 0.000 1.139 117 R CA 2.297 57.885 56.100 -0.854 0.000 0.952 117 R CB -0.444 29.337 30.300 -0.865 0.000 0.854 117 R HN 0.587 nan 8.270 nan 0.000 0.436 118 W N -0.879 120.274 121.300 -0.245 0.000 2.915 118 W HA 0.226 4.887 4.660 0.001 0.000 0.276 118 W C 2.312 178.706 176.519 -0.208 0.000 1.215 118 W CA 0.311 57.555 57.345 -0.167 0.000 1.514 118 W CB 0.110 29.515 29.460 -0.092 0.000 1.017 118 W HN 0.197 nan 8.180 nan 0.000 0.598 119 S N 0.150 115.756 115.700 -0.157 0.000 2.406 119 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 119 S C 1.526 175.801 174.600 -0.543 0.000 1.030 119 S CA 0.656 58.602 58.200 -0.423 0.000 0.958 119 S CB -0.008 62.788 63.200 -0.674 0.000 0.811 119 S HN 0.133 nan 8.310 nan 0.000 0.489 120 R N -0.389 119.770 120.500 -0.568 0.000 1.656 120 R HA -0.224 4.116 4.340 -0.000 0.000 0.093 120 R C 1.065 176.959 176.300 -0.676 0.000 0.929 120 R CA 2.460 58.195 56.100 -0.608 0.000 1.941 120 R CB -2.113 27.855 30.300 -0.553 0.000 0.482 120 R HN 0.625 nan 8.270 nan 0.000 0.706 121 Y N 1.001 121.014 120.300 -0.479 0.000 2.478 121 Y HA 0.353 4.903 4.550 -0.000 0.000 0.261 121 Y C 0.934 176.747 175.900 -0.145 0.000 1.127 121 Y CA 0.366 58.308 58.100 -0.263 0.000 1.288 121 Y CB 0.421 38.831 38.460 -0.084 0.000 1.084 121 Y HN 0.215 nan 8.280 nan 0.000 0.530 122 F N -4.427 115.505 119.950 -0.031 0.000 2.711 122 F HA 0.628 5.155 4.527 -0.000 0.000 0.313 122 F C -1.608 174.136 175.800 -0.095 0.000 1.141 122 F CA -2.499 55.522 58.000 0.034 0.000 0.941 122 F CB 0.448 39.539 39.000 0.151 0.000 1.349 122 F HN -0.302 nan 8.300 nan 0.000 0.464 123 W N 1.678 123.238 121.300 0.433 0.000 2.570 123 W HA 0.726 5.386 4.660 -0.000 0.000 0.337 123 W C -0.638 176.109 176.519 0.380 0.000 1.067 123 W CA -1.015 56.521 57.345 0.318 0.000 1.229 123 W CB 1.788 31.489 29.460 0.401 0.000 1.355 123 W HN 0.533 nan 8.180 nan 0.000 0.555 124 V N -0.139 120.057 119.914 0.469 0.000 2.815 124 V HA 0.639 4.759 4.120 -0.000 0.000 0.314 124 V C -0.220 176.050 176.094 0.293 0.000 1.064 124 V CA -0.988 61.529 62.300 0.362 0.000 0.952 124 V CB 1.407 33.406 31.823 0.293 0.000 1.020 124 V HN 0.624 nan 8.190 nan 0.000 0.439 125 D N 3.553 124.094 120.400 0.234 0.000 2.478 125 D HA 0.225 4.865 4.640 -0.000 0.000 0.274 125 D C 1.005 177.401 176.300 0.161 0.000 1.234 125 D CA -0.703 53.407 54.000 0.183 0.000 1.069 125 D CB 0.349 41.241 40.800 0.153 0.000 1.113 125 D HN 0.334 nan 8.370 nan 0.000 0.571 126 M N -0.518 119.159 119.600 0.128 0.000 2.549 126 M HA -0.038 4.442 4.480 -0.000 0.000 0.260 126 M C 1.592 177.941 176.300 0.082 0.000 1.076 126 M CA 1.127 56.489 55.300 0.104 0.000 1.090 126 M CB -1.477 31.155 32.600 0.053 0.000 1.418 126 M HN 0.705 nan 8.290 nan 0.000 0.486 127 T N -3.206 111.398 114.554 0.084 0.000 3.107 127 T HA 0.366 4.716 4.350 -0.000 0.000 0.249 127 T C 1.381 176.134 174.700 0.087 0.000 1.096 127 T CA 0.655 62.798 62.100 0.072 0.000 1.012 127 T CB -0.189 68.716 68.868 0.063 0.000 0.977 127 T HN 0.569 nan 8.240 nan 0.000 0.527 128 G N 0.923 109.793 108.800 0.116 0.000 2.148 128 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 128 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 128 G C 0.095 175.083 174.900 0.148 0.000 0.981 128 G CA 0.206 45.387 45.100 0.134 0.000 0.670 128 G HN 0.708 nan 8.290 nan 0.000 0.528 129 T N 0.483 115.122 114.554 0.142 0.000 2.845 129 T HA 0.487 4.837 4.350 -0.000 0.000 0.288 129 T C 0.668 175.471 174.700 0.171 0.000 0.980 129 T CA -0.387 61.791 62.100 0.130 0.000 1.071 129 T CB 1.534 70.464 68.868 0.103 0.000 0.941 129 T HN 0.554 nan 8.240 nan 0.000 0.487 130 R N 3.540 124.121 120.500 0.134 0.000 2.489 130 R HA 0.256 4.596 4.340 -0.000 0.000 0.287 130 R C 0.529 176.918 176.300 0.147 0.000 1.053 130 R CA -0.481 55.699 56.100 0.133 0.000 1.036 130 R CB 0.088 30.280 30.300 -0.179 0.000 0.966 130 R HN 0.732 nan 8.270 nan 0.000 0.432 131 I N 1.822 122.543 120.570 0.252 0.000 2.696 131 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 131 I C 0.310 176.542 176.117 0.191 0.000 1.129 131 I CA 0.091 61.543 61.300 0.252 0.000 1.410 131 I CB 1.635 39.845 38.000 0.350 0.000 1.399 131 I HN 0.747 nan 8.210 nan 0.000 0.579 132 A N 4.884 127.810 122.820 0.176 0.000 1.969 132 A HA 0.132 4.452 4.320 -0.000 0.000 0.205 132 A C 0.724 178.392 177.584 0.139 0.000 1.364 132 A CA 0.091 52.208 52.037 0.133 0.000 0.756 132 A CB -0.563 18.506 19.000 0.115 0.000 0.988 132 A HN 0.813 nan 8.150 nan 0.000 0.490 133 Y N 3.110 123.449 120.300 0.064 0.000 2.377 133 Y HA 0.445 4.995 4.550 -0.000 0.000 0.330 133 Y C 0.036 175.910 175.900 -0.042 0.000 1.108 133 Y CA -0.373 57.726 58.100 -0.000 0.000 1.308 133 Y CB 0.524 38.987 38.460 0.005 0.000 1.216 133 Y HN 0.331 nan 8.280 nan 0.000 0.518 134 K N 3.832 123.596 120.400 -1.060 0.000 2.477 134 K HA 0.399 4.719 4.320 -0.000 0.000 0.255 134 K C -1.548 173.904 176.600 -1.914 0.000 0.952 134 K CA -1.155 54.359 56.287 -1.288 0.000 0.826 134 K CB 1.880 34.126 32.500 -0.423 0.000 1.331 134 K HN 0.548 nan 8.250 nan 0.000 0.437 135 N N 1.229 118.369 118.700 -2.599 0.000 2.628 135 N HA 0.202 4.942 4.740 -0.000 0.000 0.299 135 N C -1.740 172.909 175.510 -1.434 0.000 1.834 135 N CA -0.553 51.360 53.050 -1.896 0.000 0.871 135 N CB 0.269 37.611 38.487 -1.908 0.000 1.377 135 N HN 0.543 nan 8.380 nan 0.000 0.493 136 W N 0.813 121.687 121.300 -0.711 0.000 2.210 136 W HA 0.125 4.784 4.660 -0.000 0.000 0.330 136 W C 1.800 178.027 176.519 -0.487 0.000 1.334 136 W CA -0.539 56.537 57.345 -0.448 0.000 1.227 136 W CB 0.758 30.062 29.460 -0.260 0.000 1.178 136 W HN 0.276 nan 8.180 nan 0.000 0.560 137 E N 1.898 121.839 120.200 -0.432 0.000 2.038 137 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 137 E C -0.227 176.199 176.600 -0.290 0.000 1.000 137 E CA 1.634 57.699 56.400 -0.559 0.000 0.803 137 E CB -0.130 28.883 29.700 -1.144 0.000 0.750 137 E HN 0.526 nan 8.360 nan 0.000 0.448 138 H N -0.969 118.085 119.070 -0.028 0.000 2.457 138 H HA 0.239 4.794 4.556 -0.000 0.000 0.335 138 H C 0.999 176.329 175.328 0.003 0.000 1.115 138 H CA -0.072 55.985 56.048 0.014 0.000 1.219 138 H CB 1.900 31.695 29.762 0.053 0.000 1.471 138 H HN 0.123 nan 8.280 nan 0.000 0.491 139 S N 1.294 117.071 115.700 0.128 0.000 2.419 139 S HA -0.232 4.238 4.470 -0.000 0.000 0.233 139 S C 2.134 176.746 174.600 0.020 0.000 1.016 139 S CA 1.049 59.283 58.200 0.056 0.000 0.974 139 S CB -0.279 62.949 63.200 0.046 0.000 0.786 139 S HN 0.694 nan 8.310 nan 0.000 0.492 140 S N 1.845 117.567 115.700 0.037 0.000 2.423 140 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 140 S C 1.315 175.892 174.600 -0.038 0.000 1.014 140 S CA 1.048 59.250 58.200 0.004 0.000 0.965 140 S CB -0.450 62.753 63.200 0.005 0.000 0.785 140 S HN 0.431 nan 8.310 nan 0.000 0.495 141 D N 2.013 122.362 120.400 -0.085 0.000 2.162 141 D HA 0.242 4.882 4.640 -0.000 0.000 0.205 141 D C 2.331 178.238 176.300 -0.656 0.000 0.964 141 D CA 1.231 55.032 54.000 -0.331 0.000 0.847 141 D CB -0.678 39.848 40.800 -0.457 0.000 0.988 141 D HN 0.517 nan 8.370 nan 0.000 0.480 142 A N 0.358 122.821 122.820 -0.595 0.000 1.940 142 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 142 A C 1.324 178.882 177.584 -0.042 0.000 1.176 142 A CA 1.229 53.021 52.037 -0.407 0.000 0.631 142 A CB -0.203 18.793 19.000 -0.005 0.000 0.814 142 A HN 0.179 nan 8.150 nan 0.000 0.446 143 Q N 0.113 119.903 119.800 -0.018 0.000 2.965 143 Q HA 0.238 4.578 4.340 -0.000 0.000 0.288 143 Q C -2.702 173.303 176.000 0.009 0.000 0.974 143 Q CA -2.026 53.807 55.803 0.050 0.000 0.849 143 Q CB 1.605 30.379 28.738 0.061 0.000 1.280 143 Q HN 0.418 nan 8.270 nan 0.000 0.441 144 P HA 0.029 nan 4.420 nan 0.000 0.272 144 P C -0.620 176.595 177.300 -0.142 0.000 1.223 144 P CA -0.124 62.905 63.100 -0.119 0.000 0.784 144 P CB 1.002 32.547 31.700 -0.258 0.000 0.923 145 D N 1.474 121.788 120.400 -0.143 0.000 2.210 145 D HA 0.215 4.855 4.640 -0.000 0.000 0.249 145 D C -1.482 174.663 176.300 -0.258 0.000 1.062 145 D CA -2.202 51.706 54.000 -0.153 0.000 0.891 145 D CB 0.738 41.489 40.800 -0.081 0.000 1.186 145 D HN 0.102 nan 8.370 nan 0.000 0.432 146 P HA -0.110 nan 4.420 nan 0.000 0.223 146 P C 0.793 177.995 177.300 -0.164 0.000 1.144 146 P CA 0.809 63.686 63.100 -0.372 0.000 0.783 146 P CB 0.056 31.531 31.700 -0.374 0.000 0.771 147 S N -2.604 113.031 115.700 -0.108 0.000 2.527 147 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 147 S C 1.013 175.616 174.600 0.005 0.000 0.985 147 S CA -0.317 57.853 58.200 -0.049 0.000 0.921 147 S CB -0.936 62.234 63.200 -0.049 0.000 0.772 147 S HN 0.080 nan 8.310 nan 0.000 0.529 148 N N 0.665 119.351 118.700 -0.023 0.000 2.497 148 N HA -0.032 4.708 4.740 -0.000 0.000 0.271 148 N C -0.758 174.807 175.510 0.093 0.000 1.142 148 N CA -0.184 52.872 53.050 0.011 0.000 0.965 148 N CB 0.405 38.856 38.487 -0.059 0.000 1.077 148 N HN 0.597 nan 8.380 nan 0.000 0.462 149 W N 3.839 125.062 121.300 -0.129 0.000 2.862 149 W HA 0.205 4.865 4.660 -0.000 0.000 0.426 149 W C -0.772 175.693 176.519 -0.090 0.000 0.950 149 W CA -0.299 56.963 57.345 -0.138 0.000 2.150 149 W CB 0.495 29.885 29.460 -0.118 0.000 1.161 149 W HN 0.548 nan 8.180 nan 0.000 0.696 150 E N 1.332 121.480 120.200 -0.086 0.000 2.079 150 E HA 0.069 4.419 4.350 -0.000 0.000 0.252 150 E C 0.577 177.099 176.600 -0.130 0.000 0.992 150 E CA -0.186 56.183 56.400 -0.051 0.000 0.829 150 E CB 0.326 30.079 29.700 0.088 0.000 1.158 150 E HN 0.019 nan 8.360 nan 0.000 0.435 151 N N 0.947 119.440 118.700 -0.345 0.000 2.280 151 N HA 0.048 4.788 4.740 -0.000 0.000 0.192 151 N C -0.259 175.103 175.510 -0.246 0.000 1.109 151 N CA 0.151 52.897 53.050 -0.506 0.000 0.855 151 N CB 0.339 38.329 38.487 -0.829 0.000 0.974 151 N HN 0.293 nan 8.380 nan 0.000 0.482 152 c N -0.160 118.434 118.600 -0.010 0.000 2.710 152 c HA 0.932 5.501 4.570 -0.000 0.000 0.367 152 c C 0.045 174.347 174.090 0.354 0.000 1.315 152 c CA -0.655 55.672 56.329 -0.003 0.000 1.764 152 c CB 1.506 43.820 42.510 -0.326 0.000 2.182 152 c HN 0.322 nan 8.230 nan 0.000 0.491 153 A N 0.042 123.040 122.820 0.297 0.000 2.594 153 A HA 0.801 5.121 4.320 -0.000 0.000 0.295 153 A C -1.045 176.656 177.584 0.195 0.000 1.071 153 A CA -0.304 51.852 52.037 0.199 0.000 0.685 153 A CB 1.137 20.074 19.000 -0.105 0.000 1.285 153 A HN 1.713 nan 8.150 nan 0.000 0.405 154 V N -0.257 119.720 119.914 0.106 0.000 2.769 154 V HA 0.833 4.953 4.120 -0.000 0.000 0.312 154 V C -0.411 175.659 176.094 -0.041 0.000 1.061 154 V CA -0.895 61.419 62.300 0.022 0.000 0.931 154 V CB 1.521 33.328 31.823 -0.026 0.000 1.010 154 V HN 1.100 nan 8.190 nan 0.000 0.433 155 L N 3.243 124.421 121.223 -0.076 0.000 2.276 155 L HA 0.610 4.950 4.340 -0.000 0.000 0.286 155 L C 0.452 177.397 176.870 0.125 0.000 1.061 155 L CA 0.191 55.050 54.840 0.031 0.000 0.807 155 L CB 1.571 43.635 42.059 0.008 0.000 1.177 155 L HN 0.978 nan 8.230 nan 0.000 0.429 156 S N 2.910 118.740 115.700 0.217 0.000 2.422 156 S HA 0.374 4.844 4.470 -0.000 0.000 0.298 156 S C 1.134 175.834 174.600 0.166 0.000 1.118 156 S CA -0.123 58.199 58.200 0.203 0.000 1.083 156 S CB 1.402 64.817 63.200 0.357 0.000 0.971 156 S HN 0.894 nan 8.310 nan 0.000 0.478 157 G N 3.762 112.671 108.800 0.181 0.000 2.432 157 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.219 157 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.219 157 G C 1.472 176.514 174.900 0.236 0.000 1.135 157 G CA 0.815 46.093 45.100 0.297 0.000 0.767 157 G HN 0.867 nan 8.290 nan 0.000 0.550 158 A N 0.878 123.774 122.820 0.126 0.000 1.930 158 A HA 0.429 4.749 4.320 -0.000 0.000 0.217 158 A C 2.436 180.074 177.584 0.090 0.000 1.175 158 A CA 1.808 53.899 52.037 0.089 0.000 0.627 158 A CB -0.402 18.621 19.000 0.038 0.000 0.815 158 A HN 0.796 nan 8.150 nan 0.000 0.443 159 A N -0.807 122.082 122.820 0.115 0.000 2.411 159 A HA 0.362 4.682 4.320 -0.000 0.000 0.251 159 A C 0.480 178.029 177.584 -0.058 0.000 1.317 159 A CA 0.279 52.380 52.037 0.107 0.000 0.904 159 A CB -1.088 18.114 19.000 0.336 0.000 0.993 159 A HN 0.662 nan 8.150 nan 0.000 0.504 160 N N -1.632 116.986 118.700 -0.136 0.000 2.758 160 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 160 N C 0.790 175.737 175.510 -0.938 0.000 1.076 160 N CA 0.714 53.471 53.050 -0.487 0.000 0.696 160 N CB -1.339 37.027 38.487 -0.203 0.000 0.979 160 N HN 1.255 nan 8.380 nan 0.000 0.550 161 G N -1.840 106.480 108.800 -0.800 0.000 2.195 161 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.246 161 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.246 161 G C 0.256 175.045 174.900 -0.184 0.000 0.984 161 G CA 0.425 45.220 45.100 -0.508 0.000 0.633 161 G HN 0.262 nan 8.290 nan 0.000 0.525 162 K N -0.209 120.055 120.400 -0.225 0.000 2.336 162 K HA 0.329 4.649 4.320 -0.000 0.000 0.262 162 K C 0.204 176.725 176.600 -0.132 0.000 0.992 162 K CA -0.272 55.832 56.287 -0.306 0.000 0.927 162 K CB 0.299 32.568 32.500 -0.386 0.000 0.956 162 K HN 0.261 nan 8.250 nan 0.000 0.495 163 W N 1.474 122.422 121.300 -0.587 0.000 2.570 163 W HA 0.423 5.083 4.660 -0.000 0.000 0.337 163 W C -0.340 175.875 176.519 -0.506 0.000 1.067 163 W CA -0.763 56.267 57.345 -0.526 0.000 1.229 163 W CB 0.109 28.977 29.460 -0.987 0.000 1.355 163 W HN 0.270 nan 8.180 nan 0.000 0.555 164 F N 0.338 120.466 119.950 0.295 0.000 2.576 164 F HA 0.601 5.128 4.527 -0.000 0.000 0.313 164 F C 0.969 176.975 175.800 0.344 0.000 1.078 164 F CA -1.299 56.889 58.000 0.314 0.000 0.921 164 F CB 1.325 40.416 39.000 0.153 0.000 1.232 164 F HN 0.353 nan 8.300 nan 0.000 0.459 165 G N 2.308 111.393 108.800 0.475 0.000 2.441 165 G HA2 0.469 4.429 3.960 -0.000 0.000 0.243 165 G HA3 0.469 4.429 3.960 -0.000 0.000 0.243 165 G C -0.766 174.324 174.900 0.318 0.000 1.281 165 G CA -0.360 44.962 45.100 0.370 0.000 0.854 165 G HN 0.358 nan 8.290 nan 0.000 0.560 166 K N 1.240 121.820 120.400 0.300 0.000 2.502 166 K HA 0.277 4.597 4.320 -0.000 0.000 0.257 166 K C -0.072 176.661 176.600 0.221 0.000 0.938 166 K CA -0.888 55.545 56.287 0.242 0.000 0.819 166 K CB 2.549 35.201 32.500 0.253 0.000 1.333 166 K HN 0.572 nan 8.250 nan 0.000 0.434 167 R N 0.424 121.028 120.500 0.172 0.000 2.522 167 R HA 0.018 4.358 4.340 -0.000 0.000 0.284 167 R C 0.826 177.256 176.300 0.218 0.000 1.032 167 R CA -0.086 56.090 56.100 0.128 0.000 1.049 167 R CB 0.111 30.493 30.300 0.136 0.000 0.956 167 R HN 0.655 nan 8.270 nan 0.000 0.422 168 c N 2.152 120.778 118.600 0.043 0.000 2.432 168 c HA -0.040 4.530 4.570 -0.000 0.000 0.282 168 c C 1.991 176.152 174.090 0.118 0.000 1.388 168 c CA 0.572 56.887 56.329 -0.023 0.000 1.777 168 c CB -0.767 41.617 42.510 -0.210 0.000 1.882 168 c HN 0.766 nan 8.230 nan 0.000 0.520 169 R N 0.436 121.025 120.500 0.149 0.000 2.310 169 R HA 0.060 4.400 4.340 -0.000 0.000 0.202 169 R C -0.123 176.318 176.300 0.235 0.000 0.933 169 R CA 0.027 56.227 56.100 0.166 0.000 1.054 169 R CB -0.134 30.236 30.300 0.116 0.000 0.985 169 R HN 0.514 nan 8.270 nan 0.000 0.489 170 D N 1.572 122.161 120.400 0.315 0.000 2.362 170 D HA -0.003 4.637 4.640 -0.000 0.000 0.238 170 D C -0.040 176.475 176.300 0.358 0.000 1.212 170 D CA 0.662 54.825 54.000 0.272 0.000 0.902 170 D CB 0.578 41.498 40.800 0.199 0.000 1.180 170 D HN -0.052 nan 8.370 nan 0.000 0.445 171 Q N 0.651 120.573 119.800 0.203 0.000 2.348 171 Q HA 0.562 4.902 4.340 -0.000 0.000 0.265 171 Q C -0.757 175.286 176.000 0.072 0.000 0.998 171 Q CA -0.435 55.497 55.803 0.215 0.000 0.831 171 Q CB 1.469 30.303 28.738 0.160 0.000 1.251 171 Q HN 0.276 nan 8.270 nan 0.000 0.456 172 L N 3.678 124.927 121.223 0.043 0.000 2.350 172 L HA 0.648 4.988 4.340 -0.000 0.000 0.260 172 L C -2.330 174.558 176.870 0.030 0.000 1.015 172 L CA -2.232 52.461 54.840 -0.244 0.000 0.821 172 L CB 2.579 44.050 42.059 -0.980 0.000 1.370 172 L HN 0.447 nan 8.230 nan 0.000 0.416 173 P HA 0.285 nan 4.420 nan 0.000 0.277 173 P C -1.853 175.587 177.300 0.233 0.000 1.271 173 P CA -0.104 63.061 63.100 0.108 0.000 0.795 173 P CB 0.837 32.523 31.700 -0.024 0.000 1.101 174 Y N -3.180 117.219 120.300 0.164 0.000 2.689 174 Y HA 0.717 5.267 4.550 -0.000 0.000 0.333 174 Y C -1.230 174.826 175.900 0.259 0.000 1.208 174 Y CA -1.353 56.873 58.100 0.210 0.000 1.055 174 Y CB 0.727 39.373 38.460 0.311 0.000 1.304 174 Y HN 0.057 nan 8.280 nan 0.000 0.455 175 I N 1.973 122.752 120.570 0.349 0.000 2.436 175 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 175 I C -0.953 175.365 176.117 0.335 0.000 1.010 175 I CA -0.686 60.803 61.300 0.314 0.000 1.098 175 I CB 1.684 39.771 38.000 0.145 0.000 1.266 175 I HN 0.699 nan 8.210 nan 0.000 0.434 176 c N 4.618 123.481 118.600 0.439 0.000 2.401 176 c HA 0.426 4.996 4.570 -0.000 0.000 0.365 176 c C 0.233 174.382 174.090 0.098 0.000 1.250 176 c CA -0.385 56.045 56.329 0.169 0.000 2.131 176 c CB 0.932 43.496 42.510 0.090 0.000 2.445 176 c HN 0.687 nan 8.230 nan 0.000 0.550 177 Q N 1.219 120.945 119.800 -0.124 0.000 2.309 177 Q HA 0.715 5.055 4.340 -0.000 0.000 0.264 177 Q C -1.804 173.950 176.000 -0.409 0.000 1.008 177 Q CA -0.291 55.530 55.803 0.029 0.000 0.853 177 Q CB 1.056 29.938 28.738 0.240 0.000 1.314 177 Q HN 0.692 nan 8.270 nan 0.000 0.448 178 F N 0.168 120.162 119.950 0.073 0.000 2.565 178 F HA 0.576 5.102 4.527 -0.000 0.000 0.313 178 F C 0.421 176.204 175.800 -0.028 0.000 1.091 178 F CA -0.881 57.134 58.000 0.025 0.000 0.915 178 F CB 2.224 41.240 39.000 0.025 0.000 1.208 178 F HN 0.594 nan 8.300 nan 0.000 0.453 179 G N 3.127 112.018 108.800 0.151 0.000 2.370 179 G HA2 0.703 4.663 3.960 -0.000 0.000 0.317 179 G HA3 0.703 4.663 3.960 -0.000 0.000 0.317 179 G C -0.763 174.159 174.900 0.037 0.000 1.162 179 G CA -0.404 44.730 45.100 0.057 0.000 0.922 179 G HN 0.555 nan 8.290 nan 0.000 0.454 180 I N 0.000 120.566 120.570 -0.006 0.000 2.984 180 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 180 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 180 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 180 I HN 0.000 nan 8.210 nan 0.000 0.494