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 1mw5_1_B DATA FIRST_RESID 3 DATA SEQUENCE ETDLLXKXVR QPVKLYSVAT LFHEFSEVIT KLEHSVQKEP TSLLSEENWH DATA SEQUENCE KQFLKFAQAL PAHGSASWLN LDDALQAVVG NSRSAFLHQL IAKLKSRHLQ DATA SEQUENCE VLELNKIGSE PLDLSNLPAP FYVLLPESFA ARITLLVQDK ALPYVRVSXE DATA SEQUENCE YWHALEYKGE LN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 0.001 0.000 1.382 3 E CA 0.000 56.404 56.400 0.007 0.000 0.976 3 E CB 0.000 29.703 29.700 0.005 0.000 0.812 4 T N -0.366 114.187 114.554 -0.001 0.000 3.072 4 T HA -0.059 4.290 4.350 -0.001 0.000 0.266 4 T C 1.374 176.073 174.700 -0.001 0.000 1.127 4 T CA 1.584 63.682 62.100 -0.004 0.000 1.107 4 T CB -0.099 68.766 68.868 -0.004 0.000 0.910 4 T HN 0.140 nan 8.240 nan 0.000 0.513 5 D N 0.932 121.334 120.400 0.004 0.000 2.123 5 D HA -0.016 4.624 4.640 -0.001 0.000 0.200 5 D C 1.994 178.298 176.300 0.007 0.000 0.976 5 D CA 0.572 54.576 54.000 0.007 0.000 0.831 5 D CB -0.415 40.391 40.800 0.011 0.000 0.974 5 D HN 0.357 nan 8.370 nan 0.000 0.469 6 L N -0.073 121.154 121.223 0.008 0.000 2.017 6 L HA -0.013 4.326 4.340 -0.001 0.000 0.208 6 L C 1.218 178.089 176.870 0.002 0.000 1.073 6 L CA 0.447 55.292 54.840 0.009 0.000 0.745 6 L CB -0.320 41.746 42.059 0.012 0.000 0.894 6 L HN 0.222 nan 8.230 nan 0.000 0.432 12 R N 1.601 122.100 120.500 -0.003 0.000 2.319 12 R HA 0.179 4.518 4.340 -0.001 0.000 0.204 12 R C 0.559 176.858 176.300 -0.002 0.000 0.954 12 R CA 0.421 56.520 56.100 -0.002 0.000 1.066 12 R CB 0.102 30.401 30.300 -0.002 0.000 0.991 12 R HN 0.764 nan 8.270 nan 0.000 0.486 13 Q N -0.490 119.310 119.800 -0.000 0.000 2.534 13 Q HA 0.469 4.809 4.340 -0.001 0.000 0.290 13 Q C -3.016 172.986 176.000 0.004 0.000 0.991 13 Q CA -2.310 53.493 55.803 0.001 0.000 0.783 13 Q CB 1.436 30.174 28.738 0.002 0.000 1.470 13 Q HN -0.233 nan 8.270 nan 0.000 0.406 14 P HA 0.129 nan 4.420 nan 0.000 0.267 14 P C -0.793 176.517 177.300 0.017 0.000 1.205 14 P CA -0.184 62.921 63.100 0.008 0.000 0.765 14 P CB 0.808 32.514 31.700 0.010 0.000 0.828 15 V N 0.202 120.124 119.914 0.015 0.000 3.158 15 V HA 0.729 4.848 4.120 -0.001 0.000 0.315 15 V C -0.477 175.633 176.094 0.026 0.000 1.148 15 V CA -1.003 61.314 62.300 0.029 0.000 1.042 15 V CB 2.204 34.041 31.823 0.023 0.000 1.101 15 V HN 0.413 nan 8.190 nan 0.000 0.448 16 K N 0.865 121.301 120.400 0.059 0.000 2.464 16 K HA 0.664 4.983 4.320 -0.001 0.000 0.253 16 K C -1.749 174.883 176.600 0.053 0.000 0.933 16 K CA -0.822 55.481 56.287 0.027 0.000 0.801 16 K CB 2.286 34.822 32.500 0.061 0.000 1.271 16 K HN 0.831 nan 8.250 nan 0.000 0.430 17 L N 4.469 125.647 121.223 -0.075 0.000 2.276 17 L HA 0.376 4.715 4.340 -0.001 0.000 0.286 17 L C -1.026 175.844 176.870 -0.001 0.000 1.061 17 L CA -0.730 54.074 54.840 -0.060 0.000 0.807 17 L CB 0.449 42.278 42.059 -0.384 0.000 1.177 17 L HN 0.576 nan 8.230 nan 0.000 0.429 18 Y N 1.148 121.564 120.300 0.193 0.000 2.341 18 Y HA 0.261 4.810 4.550 -0.001 0.000 0.338 18 Y C 0.709 176.810 175.900 0.334 0.000 0.965 18 Y CA -0.603 57.645 58.100 0.246 0.000 1.108 18 Y CB 2.123 40.697 38.460 0.190 0.000 1.180 18 Y HN 0.620 nan 8.280 nan 0.000 0.458 19 S N 0.667 116.621 115.700 0.425 0.000 2.600 19 S HA 0.162 4.632 4.470 -0.001 0.000 0.265 19 S C 0.989 175.758 174.600 0.282 0.000 1.325 19 S CA -0.690 57.644 58.200 0.223 0.000 1.002 19 S CB 1.092 64.377 63.200 0.141 0.000 0.921 19 S HN 0.487 nan 8.310 nan 0.000 0.554 20 V N 1.863 121.912 119.914 0.226 0.000 2.332 20 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 20 V C 2.944 179.187 176.094 0.248 0.000 1.055 20 V CA 2.337 64.776 62.300 0.232 0.000 1.038 20 V CB -1.810 30.091 31.823 0.131 0.000 0.651 20 V HN 1.015 nan 8.190 nan 0.000 0.450 21 A N -0.232 122.703 122.820 0.191 0.000 1.902 21 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 21 A C 2.401 180.189 177.584 0.339 0.000 1.181 21 A CA 2.496 54.659 52.037 0.211 0.000 0.623 21 A CB -0.978 18.093 19.000 0.118 0.000 0.818 21 A HN 0.502 nan 8.150 nan 0.000 0.443 22 T N 0.150 114.895 114.554 0.319 0.000 2.821 22 T HA -0.053 4.296 4.350 -0.001 0.000 0.267 22 T C 1.802 176.835 174.700 0.556 0.000 1.046 22 T CA 1.136 63.465 62.100 0.382 0.000 1.139 22 T CB -0.263 68.785 68.868 0.300 0.000 0.871 22 T HN 0.335 nan 8.240 nan 0.000 0.454 23 L N -0.131 121.417 121.223 0.542 0.000 2.056 23 L HA 0.011 4.350 4.340 -0.001 0.000 0.207 23 L C 2.229 179.378 176.870 0.465 0.000 1.078 23 L CA 1.442 56.531 54.840 0.414 0.000 0.749 23 L CB -0.380 41.844 42.059 0.275 0.000 0.901 23 L HN 0.249 nan 8.230 nan 0.000 0.433 24 F N -0.013 120.124 119.950 0.312 0.000 2.134 24 F HA -0.315 4.211 4.527 -0.001 0.000 0.299 24 F C 2.771 178.810 175.800 0.397 0.000 1.097 24 F CA 1.982 60.178 58.000 0.327 0.000 1.264 24 F CB -0.371 38.772 39.000 0.238 0.000 1.001 24 F HN 0.224 nan 8.300 nan 0.000 0.479 25 H N 0.193 119.529 119.070 0.443 0.000 2.387 25 H HA -0.178 4.377 4.556 -0.001 0.000 0.299 25 H C 2.153 177.601 175.328 0.200 0.000 1.090 25 H CA 1.899 58.133 56.048 0.310 0.000 1.332 25 H CB -0.262 29.675 29.762 0.292 0.000 1.386 25 H HN 0.529 nan 8.280 nan 0.000 0.516 26 E N -0.368 120.023 120.200 0.318 0.000 2.077 26 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 26 E C 2.018 178.608 176.600 -0.016 0.000 0.989 26 E CA 0.933 57.446 56.400 0.188 0.000 0.800 26 E CB -0.203 29.638 29.700 0.235 0.000 0.746 26 E HN 0.339 nan 8.360 nan 0.000 0.452 27 F N 0.809 120.602 119.950 -0.261 0.000 2.134 27 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 27 F C 2.685 178.120 175.800 -0.608 0.000 1.097 27 F CA 1.482 59.152 58.000 -0.551 0.000 1.264 27 F CB -0.322 38.039 39.000 -1.065 0.000 1.001 27 F HN 0.020 nan 8.300 nan 0.000 0.479 28 S N -0.387 115.092 115.700 -0.369 0.000 2.356 28 S HA -0.182 4.287 4.470 -0.001 0.000 0.223 28 S C 1.955 176.481 174.600 -0.124 0.000 1.032 28 S CA 1.311 59.405 58.200 -0.176 0.000 1.005 28 S CB -0.295 62.865 63.200 -0.065 0.000 0.867 28 S HN 0.340 nan 8.310 nan 0.000 0.449 29 E N 0.885 120.985 120.200 -0.165 0.000 2.051 29 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 29 E C 2.347 178.949 176.600 0.005 0.000 0.991 29 E CA 0.891 57.241 56.400 -0.083 0.000 0.799 29 E CB -0.609 29.047 29.700 -0.072 0.000 0.748 29 E HN 0.341 nan 8.360 nan 0.000 0.449 30 V N 1.649 121.569 119.914 0.011 0.000 2.343 30 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 30 V C 2.458 178.597 176.094 0.075 0.000 1.051 30 V CA 1.429 63.776 62.300 0.077 0.000 1.036 30 V CB -0.450 31.407 31.823 0.057 0.000 0.654 30 V HN 0.185 nan 8.190 nan 0.000 0.451 31 I N -0.208 120.369 120.570 0.011 0.000 2.226 31 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 31 I C 2.692 178.855 176.117 0.076 0.000 1.100 31 I CA 2.058 63.382 61.300 0.039 0.000 1.374 31 I CB -0.526 37.482 38.000 0.013 0.000 1.057 31 I HN 0.325 nan 8.210 nan 0.000 0.413 32 T N 0.436 115.028 114.554 0.063 0.000 2.788 32 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 32 T C 1.899 176.680 174.700 0.134 0.000 1.044 32 T CA 1.569 63.717 62.100 0.080 0.000 1.139 32 T CB -0.009 68.887 68.868 0.046 0.000 0.867 32 T HN 0.253 nan 8.240 nan 0.000 0.454 33 K N 0.338 120.839 120.400 0.167 0.000 2.026 33 K HA 0.044 4.363 4.320 -0.001 0.000 0.208 33 K C 2.278 179.145 176.600 0.445 0.000 1.048 33 K CA 1.256 57.735 56.287 0.320 0.000 0.929 33 K CB -0.304 32.383 32.500 0.311 0.000 0.713 33 K HN 0.324 nan 8.250 nan 0.000 0.439 34 L N 1.149 122.551 121.223 0.298 0.000 2.083 34 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 34 L C 2.184 179.204 176.870 0.250 0.000 1.083 34 L CA 1.323 56.326 54.840 0.271 0.000 0.752 34 L CB -0.366 41.800 42.059 0.178 0.000 0.899 34 L HN 0.245 nan 8.230 nan 0.000 0.433 35 E N -1.118 119.199 120.200 0.195 0.000 2.204 35 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 35 E C 1.975 178.672 176.600 0.162 0.000 0.990 35 E CA 0.644 57.133 56.400 0.147 0.000 0.821 35 E CB -0.148 29.614 29.700 0.103 0.000 0.750 35 E HN 0.502 nan 8.360 nan 0.000 0.477 36 H N -0.156 118.982 119.070 0.114 0.000 2.521 36 H HA 0.069 4.624 4.556 -0.001 0.000 0.286 36 H C 1.369 176.807 175.328 0.184 0.000 1.034 36 H CA 0.853 56.904 56.048 0.005 0.000 1.278 36 H CB 0.488 30.073 29.762 -0.296 0.000 1.386 36 H HN 0.015 nan 8.280 nan 0.000 0.567 37 S N 0.049 116.016 115.700 0.444 0.000 2.558 37 S HA 0.068 4.537 4.470 -0.001 0.000 0.217 37 S C 0.624 175.351 174.600 0.212 0.000 0.975 37 S CA -0.200 58.266 58.200 0.443 0.000 0.912 37 S CB 0.477 63.938 63.200 0.436 0.000 0.776 37 S HN 0.041 nan 8.310 nan 0.000 0.526 38 V N 2.767 122.764 119.914 0.139 0.000 2.529 38 V HA 0.056 4.175 4.120 -0.001 0.000 0.292 38 V C 0.789 176.918 176.094 0.058 0.000 1.028 38 V CA 0.570 62.929 62.300 0.098 0.000 1.074 38 V CB 1.005 32.880 31.823 0.086 0.000 0.958 38 V HN 0.427 nan 8.190 nan 0.000 0.481 39 Q N 3.466 123.304 119.800 0.063 0.000 2.514 39 Q HA 0.313 4.653 4.340 -0.001 0.000 0.191 39 Q C 0.110 176.129 176.000 0.031 0.000 0.968 39 Q CA 0.142 55.970 55.803 0.041 0.000 0.852 39 Q CB 0.525 29.294 28.738 0.051 0.000 1.051 39 Q HN 0.606 nan 8.270 nan 0.000 0.604 40 K N 1.577 121.999 120.400 0.035 0.000 2.208 40 K HA 0.212 4.531 4.320 -0.001 0.000 0.247 40 K C -0.915 175.699 176.600 0.022 0.000 0.953 40 K CA -0.442 55.859 56.287 0.023 0.000 0.837 40 K CB 1.638 34.148 32.500 0.018 0.000 1.131 40 K HN 0.187 nan 8.250 nan 0.000 0.431 41 E N 2.565 122.767 120.200 0.003 0.000 2.390 41 E HA 0.165 4.515 4.350 -0.001 0.000 0.261 41 E C -2.209 174.361 176.600 -0.050 0.000 1.076 41 E CA -1.746 54.637 56.400 -0.029 0.000 0.905 41 E CB -0.033 29.638 29.700 -0.049 0.000 0.984 41 E HN 0.234 nan 8.360 nan 0.000 0.427 42 P HA 0.036 nan 4.420 nan 0.000 0.274 42 P C -0.346 176.905 177.300 -0.081 0.000 1.231 42 P CA -0.339 62.715 63.100 -0.076 0.000 0.790 42 P CB 1.535 33.177 31.700 -0.096 0.000 0.951 43 T N -0.035 114.499 114.554 -0.034 0.000 3.156 43 T HA 0.079 4.428 4.350 -0.001 0.000 0.236 43 T C 0.958 175.648 174.700 -0.017 0.000 0.978 43 T CA 0.634 62.718 62.100 -0.027 0.000 1.240 43 T CB -0.235 68.628 68.868 -0.009 0.000 0.951 43 T HN 0.418 nan 8.240 nan 0.000 0.420 44 S N 0.639 116.342 115.700 0.006 0.000 2.686 44 S HA 0.684 5.153 4.470 -0.001 0.000 0.270 44 S C -0.605 174.015 174.600 0.034 0.000 1.194 44 S CA -0.540 57.672 58.200 0.021 0.000 0.990 44 S CB 0.480 63.701 63.200 0.035 0.000 1.029 44 S HN 0.240 nan 8.310 nan 0.000 0.560 45 L N 1.221 122.477 121.223 0.056 0.000 2.516 45 L HA 0.367 4.706 4.340 -0.001 0.000 0.267 45 L C -1.073 175.867 176.870 0.117 0.000 0.957 45 L CA -0.535 54.358 54.840 0.088 0.000 0.860 45 L CB 1.312 43.408 42.059 0.062 0.000 1.265 45 L HN 0.500 nan 8.230 nan 0.000 0.403 46 L N 2.442 123.779 121.223 0.190 0.000 2.593 46 L HA -0.001 4.338 4.340 -0.001 0.000 0.287 46 L C 1.049 178.036 176.870 0.194 0.000 1.243 46 L CA 0.248 55.227 54.840 0.232 0.000 0.890 46 L CB 0.402 42.702 42.059 0.401 0.000 1.134 46 L HN 0.754 nan 8.230 nan 0.000 0.502 47 S N 1.965 117.759 115.700 0.156 0.000 2.589 47 S HA 0.055 4.525 4.470 -0.001 0.000 0.265 47 S C 0.896 175.598 174.600 0.170 0.000 1.342 47 S CA -0.717 57.552 58.200 0.115 0.000 1.005 47 S CB 1.057 64.307 63.200 0.084 0.000 0.909 47 S HN 0.611 nan 8.310 nan 0.000 0.555 48 E N 0.464 120.727 120.200 0.105 0.000 2.338 48 E HA -0.130 4.220 4.350 -0.001 0.000 0.197 48 E C 1.746 178.428 176.600 0.137 0.000 1.007 48 E CA 0.905 57.379 56.400 0.123 0.000 0.849 48 E CB -0.186 29.507 29.700 -0.011 0.000 0.774 48 E HN 0.909 nan 8.360 nan 0.000 0.506 49 E N 0.747 121.007 120.200 0.100 0.000 2.046 49 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 49 E C 1.620 178.321 176.600 0.168 0.000 0.982 49 E CA 0.727 57.180 56.400 0.089 0.000 0.800 49 E CB 0.184 29.919 29.700 0.058 0.000 0.756 49 E HN 0.070 nan 8.360 nan 0.000 0.449 50 N N -0.275 118.533 118.700 0.179 0.000 2.409 50 N HA -0.110 4.630 4.740 -0.001 0.000 0.179 50 N C 1.228 176.883 175.510 0.243 0.000 1.032 50 N CA 0.583 53.738 53.050 0.174 0.000 0.898 50 N CB -0.262 38.309 38.487 0.140 0.000 0.971 50 N HN 0.329 nan 8.380 nan 0.000 0.441 51 W N 1.450 122.867 121.300 0.194 0.000 2.388 51 W HA -0.109 4.550 4.660 -0.001 0.000 0.294 51 W C 2.131 178.885 176.519 0.392 0.000 1.212 51 W CA 1.263 58.780 57.345 0.287 0.000 1.271 51 W CB -0.297 29.288 29.460 0.210 0.000 1.126 51 W HN 0.160 nan 8.180 nan 0.000 0.535 52 H N 0.144 119.404 119.070 0.317 0.000 2.387 52 H HA -0.082 4.474 4.556 -0.001 0.000 0.299 52 H C 2.049 177.440 175.328 0.106 0.000 1.090 52 H CA 2.192 58.375 56.048 0.225 0.000 1.332 52 H CB -0.128 29.763 29.762 0.215 0.000 1.386 52 H HN 0.112 nan 8.280 nan 0.000 0.516 53 K N -0.230 120.276 120.400 0.176 0.000 2.057 53 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 53 K C 2.128 178.692 176.600 -0.060 0.000 1.050 53 K CA 1.057 57.378 56.287 0.057 0.000 0.935 53 K CB 0.158 32.688 32.500 0.051 0.000 0.715 53 K HN 0.205 nan 8.250 nan 0.000 0.439 54 Q N 0.059 119.784 119.800 -0.125 0.000 2.119 54 Q HA -0.101 4.238 4.340 -0.001 0.000 0.201 54 Q C 1.928 177.620 176.000 -0.514 0.000 0.972 54 Q CA 1.187 56.779 55.803 -0.351 0.000 0.847 54 Q CB -0.307 28.185 28.738 -0.409 0.000 0.903 54 Q HN 0.298 nan 8.270 nan 0.000 0.433 55 F N 0.771 120.450 119.950 -0.453 0.000 2.171 55 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 55 F C 1.874 177.603 175.800 -0.118 0.000 1.090 55 F CA 0.599 58.441 58.000 -0.264 0.000 1.293 55 F CB -0.117 38.592 39.000 -0.486 0.000 1.013 55 F HN 0.053 nan 8.300 nan 0.000 0.486 56 L N 0.986 122.136 121.223 -0.121 0.000 2.012 56 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 56 L C 2.328 179.065 176.870 -0.221 0.000 1.073 56 L CA 1.937 56.696 54.840 -0.134 0.000 0.748 56 L CB -0.907 41.122 42.059 -0.051 0.000 0.891 56 L HN 0.071 nan 8.230 nan 0.000 0.431 57 K N -1.696 118.571 120.400 -0.222 0.000 2.057 57 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 57 K C 2.126 178.577 176.600 -0.248 0.000 1.049 57 K CA 1.736 57.893 56.287 -0.217 0.000 0.931 57 K CB -0.530 31.840 32.500 -0.217 0.000 0.714 57 K HN 0.229 nan 8.250 nan 0.000 0.440 58 F N 1.888 121.525 119.950 -0.521 0.000 2.102 58 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 58 F C 2.205 177.749 175.800 -0.427 0.000 1.105 58 F CA 1.457 59.157 58.000 -0.501 0.000 1.239 58 F CB -0.427 38.204 39.000 -0.615 0.000 0.991 58 F HN -0.031 nan 8.300 nan 0.000 0.474 59 A N -0.086 122.370 122.820 -0.607 0.000 1.930 59 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 59 A C 2.124 179.487 177.584 -0.369 0.000 1.175 59 A CA 1.546 53.225 52.037 -0.596 0.000 0.627 59 A CB -0.841 17.835 19.000 -0.540 0.000 0.815 59 A HN 0.609 nan 8.150 nan 0.000 0.443 60 Q N -0.837 118.792 119.800 -0.286 0.000 2.291 60 Q HA -0.023 4.316 4.340 -0.001 0.000 0.206 60 Q C 1.864 177.740 176.000 -0.207 0.000 0.976 60 Q CA 1.091 56.773 55.803 -0.200 0.000 0.875 60 Q CB -0.252 28.392 28.738 -0.156 0.000 0.927 60 Q HN 0.673 nan 8.270 nan 0.000 0.450 61 A N -0.168 122.493 122.820 -0.264 0.000 2.308 61 A HA 0.204 4.523 4.320 -0.001 0.000 0.217 61 A C 0.555 177.974 177.584 -0.275 0.000 1.216 61 A CA -0.147 51.748 52.037 -0.238 0.000 0.864 61 A CB 0.186 19.059 19.000 -0.213 0.000 0.902 61 A HN 0.147 nan 8.150 nan 0.000 0.499 62 L N 0.573 121.599 121.223 -0.328 0.000 2.439 62 L HA 0.333 4.672 4.340 -0.001 0.000 0.259 62 L C -2.175 174.618 176.870 -0.128 0.000 1.129 62 L CA -2.166 52.515 54.840 -0.264 0.000 0.803 62 L CB 0.691 42.605 42.059 -0.242 0.000 1.161 62 L HN 0.050 nan 8.230 nan 0.000 0.462 63 P HA 0.105 nan 4.420 nan 0.000 0.275 63 P C -0.594 176.707 177.300 0.003 0.000 1.228 63 P CA -0.290 62.788 63.100 -0.036 0.000 0.786 63 P CB 0.904 32.616 31.700 0.019 0.000 0.927 64 A N 1.246 124.002 122.820 -0.106 0.000 2.348 64 A HA 0.072 4.391 4.320 -0.001 0.000 0.224 64 A C 0.712 178.251 177.584 -0.075 0.000 1.227 64 A CA 0.210 52.200 52.037 -0.079 0.000 0.885 64 A CB -0.797 18.128 19.000 -0.125 0.000 0.933 64 A HN 0.551 nan 8.150 nan 0.000 0.506 65 H N -1.286 117.796 119.070 0.020 0.000 2.703 65 H HA 0.164 4.720 4.556 -0.001 0.000 0.377 65 H C 1.666 177.038 175.328 0.073 0.000 1.392 65 H CA 0.916 56.975 56.048 0.019 0.000 1.458 65 H CB 0.526 30.278 29.762 -0.016 0.000 1.529 65 H HN 0.179 nan 8.280 nan 0.000 0.619 66 G N -0.181 108.745 108.800 0.211 0.000 2.744 66 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.211 66 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.211 66 G C 0.174 175.219 174.900 0.243 0.000 1.143 66 G CA 0.725 45.941 45.100 0.195 0.000 0.788 66 G HN 0.571 nan 8.290 nan 0.000 0.534 67 S N -2.054 113.738 115.700 0.152 0.000 2.671 67 S HA 0.811 5.281 4.470 -0.001 0.000 0.277 67 S C -0.999 173.408 174.600 -0.321 0.000 1.165 67 S CA -0.289 57.927 58.200 0.026 0.000 0.822 67 S CB 2.065 65.282 63.200 0.027 0.000 1.150 67 S HN 0.988 nan 8.310 nan 0.000 0.479 68 A N 1.047 123.500 122.820 -0.612 0.000 2.455 68 A HA 0.834 5.154 4.320 -0.001 0.000 0.300 68 A C -0.047 177.327 177.584 -0.351 0.000 1.040 68 A CA -0.422 51.215 52.037 -0.668 0.000 0.697 68 A CB 1.365 19.554 19.000 -1.352 0.000 1.265 68 A HN 1.665 nan 8.150 nan 0.000 0.407 69 S N 0.778 116.350 115.700 -0.212 0.000 2.681 69 S HA 0.367 4.836 4.470 -0.001 0.000 0.270 69 S C 0.787 175.360 174.600 -0.045 0.000 1.209 69 S CA 0.038 58.191 58.200 -0.079 0.000 0.988 69 S CB 0.421 63.595 63.200 -0.043 0.000 1.006 69 S HN 1.301 nan 8.310 nan 0.000 0.558 70 W N 0.975 122.229 121.300 -0.076 0.000 2.335 70 W HA -0.139 4.520 4.660 -0.001 0.000 0.311 70 W C 1.776 178.288 176.519 -0.012 0.000 1.213 70 W CA 1.456 58.780 57.345 -0.035 0.000 1.274 70 W CB -0.755 28.671 29.460 -0.057 0.000 1.148 70 W HN 0.639 nan 8.180 nan 0.000 0.498 71 L N 1.733 122.823 121.223 -0.223 0.000 2.013 71 L HA -0.276 4.064 4.340 -0.001 0.000 0.212 71 L C 2.004 178.638 176.870 -0.393 0.000 1.073 71 L CA 2.760 57.331 54.840 -0.447 0.000 0.753 71 L CB -1.424 40.563 42.059 -0.120 0.000 0.890 71 L HN 0.156 nan 8.230 nan 0.000 0.432 72 N N -1.014 117.530 118.700 -0.261 0.000 2.104 72 N HA -0.224 4.515 4.740 -0.001 0.000 0.190 72 N C 1.874 177.225 175.510 -0.265 0.000 1.024 72 N CA 1.554 54.459 53.050 -0.242 0.000 0.853 72 N CB -0.267 38.072 38.487 -0.246 0.000 1.008 72 N HN 0.345 nan 8.380 nan 0.000 0.424 73 L N 0.253 121.314 121.223 -0.270 0.000 2.027 73 L HA -0.163 4.177 4.340 -0.001 0.000 0.206 73 L C 2.027 178.827 176.870 -0.117 0.000 1.074 73 L CA 1.245 56.011 54.840 -0.123 0.000 0.745 73 L CB -0.351 41.701 42.059 -0.012 0.000 0.898 73 L HN 0.185 nan 8.230 nan 0.000 0.433 74 D N -0.290 119.847 120.400 -0.438 0.000 2.144 74 D HA -0.209 4.430 4.640 -0.001 0.000 0.200 74 D C 1.703 177.860 176.300 -0.238 0.000 0.978 74 D CA 1.037 54.785 54.000 -0.420 0.000 0.833 74 D CB 0.198 40.412 40.800 -0.976 0.000 0.961 74 D HN 0.180 nan 8.370 nan 0.000 0.470 75 D N -0.271 119.971 120.400 -0.263 0.000 2.117 75 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 75 D C 1.988 178.222 176.300 -0.111 0.000 0.987 75 D CA 1.241 55.141 54.000 -0.167 0.000 0.829 75 D CB -0.452 40.248 40.800 -0.168 0.000 0.961 75 D HN 0.298 nan 8.370 nan 0.000 0.460 76 A N 0.530 123.281 122.820 -0.115 0.000 1.972 76 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 76 A C 2.357 180.018 177.584 0.129 0.000 1.169 76 A CA 0.715 52.686 52.037 -0.110 0.000 0.635 76 A CB -0.707 18.046 19.000 -0.412 0.000 0.810 76 A HN 0.221 nan 8.150 nan 0.000 0.446 77 L N -0.516 120.840 121.223 0.222 0.000 2.127 77 L HA -0.235 4.104 4.340 -0.001 0.000 0.211 77 L C 2.587 179.472 176.870 0.024 0.000 1.089 77 L CA 1.029 55.979 54.840 0.183 0.000 0.757 77 L CB -0.450 41.696 42.059 0.145 0.000 0.899 77 L HN 0.386 nan 8.230 nan 0.000 0.434 78 Q N -0.299 119.496 119.800 -0.009 0.000 2.291 78 Q HA -0.106 4.233 4.340 -0.001 0.000 0.206 78 Q C 2.279 178.240 176.000 -0.065 0.000 0.976 78 Q CA 1.369 57.149 55.803 -0.038 0.000 0.875 78 Q CB -0.462 28.250 28.738 -0.044 0.000 0.927 78 Q HN 0.514 nan 8.270 nan 0.000 0.450 79 A N 0.249 123.020 122.820 -0.082 0.000 2.168 79 A HA 0.051 4.371 4.320 -0.001 0.000 0.215 79 A C 1.016 178.509 177.584 -0.152 0.000 1.152 79 A CA 0.088 52.058 52.037 -0.112 0.000 0.716 79 A CB 0.088 19.010 19.000 -0.130 0.000 0.794 79 A HN 0.127 nan 8.150 nan 0.000 0.465 80 V N 1.165 120.966 119.914 -0.188 0.000 2.614 80 V HA 0.096 4.215 4.120 -0.001 0.000 0.291 80 V C 0.496 176.497 176.094 -0.154 0.000 1.049 80 V CA -0.497 61.638 62.300 -0.275 0.000 1.038 80 V CB 1.361 32.909 31.823 -0.458 0.000 0.980 80 V HN 0.196 nan 8.190 nan 0.000 0.481 81 V N 5.670 125.504 119.914 -0.133 0.000 2.625 81 V HA -0.033 4.087 4.120 -0.001 0.000 0.305 81 V C 1.779 177.846 176.094 -0.045 0.000 1.055 81 V CA 1.279 63.535 62.300 -0.072 0.000 1.209 81 V CB 0.198 31.990 31.823 -0.053 0.000 0.877 81 V HN 1.125 nan 8.190 nan 0.000 0.489 82 G N 4.709 113.493 108.800 -0.027 0.000 2.476 82 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.218 82 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.218 82 G C 1.324 176.230 174.900 0.009 0.000 1.164 82 G CA 0.956 46.052 45.100 -0.008 0.000 0.768 82 G HN 0.895 nan 8.290 nan 0.000 0.560 83 N N 0.586 119.292 118.700 0.010 0.000 2.289 83 N HA -0.060 4.679 4.740 -0.001 0.000 0.184 83 N C 1.683 177.216 175.510 0.038 0.000 1.016 83 N CA 1.656 54.719 53.050 0.022 0.000 0.872 83 N CB -0.482 38.016 38.487 0.018 0.000 0.973 83 N HN 0.266 nan 8.380 nan 0.000 0.433 84 S N -0.086 115.637 115.700 0.039 0.000 2.535 84 S HA 0.177 4.647 4.470 -0.001 0.000 0.214 84 S C 1.591 176.258 174.600 0.112 0.000 0.980 84 S CA -0.535 57.710 58.200 0.074 0.000 0.907 84 S CB 0.432 63.669 63.200 0.062 0.000 0.790 84 S HN 0.327 nan 8.310 nan 0.000 0.510 85 R N 1.753 122.299 120.500 0.075 0.000 2.094 85 R HA -0.101 4.238 4.340 -0.001 0.000 0.239 85 R C 2.340 178.745 176.300 0.176 0.000 1.137 85 R CA 1.748 57.911 56.100 0.105 0.000 0.943 85 R CB -0.485 29.850 30.300 0.059 0.000 0.850 85 R HN 0.277 nan 8.270 nan 0.000 0.433 86 S N -0.365 115.414 115.700 0.131 0.000 2.370 86 S HA -0.183 4.286 4.470 -0.001 0.000 0.226 86 S C 1.833 176.535 174.600 0.169 0.000 1.033 86 S CA 1.374 59.652 58.200 0.129 0.000 1.011 86 S CB -0.197 63.051 63.200 0.079 0.000 0.852 86 S HN 0.574 nan 8.310 nan 0.000 0.457 87 A N 0.490 123.417 122.820 0.179 0.000 1.873 87 A HA -0.029 4.291 4.320 -0.001 0.000 0.215 87 A C 1.897 179.674 177.584 0.323 0.000 1.186 87 A CA 1.514 53.681 52.037 0.216 0.000 0.616 87 A CB -1.017 18.100 19.000 0.196 0.000 0.823 87 A HN 0.557 nan 8.150 nan 0.000 0.442 88 F N 0.477 120.548 119.950 0.202 0.000 2.065 88 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 88 F C 1.906 177.864 175.800 0.263 0.000 1.112 88 F CA 2.116 60.257 58.000 0.235 0.000 1.212 88 F CB -0.461 38.519 39.000 -0.033 0.000 0.975 88 F HN 0.215 nan 8.300 nan 0.000 0.476 89 L N 0.231 121.559 121.223 0.175 0.000 2.017 89 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 89 L C 2.471 179.356 176.870 0.025 0.000 1.073 89 L CA 2.585 57.452 54.840 0.044 0.000 0.745 89 L CB -1.413 40.737 42.059 0.153 0.000 0.894 89 L HN 0.432 nan 8.230 nan 0.000 0.432 90 H N -0.934 118.146 119.070 0.018 0.000 2.353 90 H HA -0.158 4.397 4.556 -0.001 0.000 0.300 90 H C 2.196 177.495 175.328 -0.048 0.000 1.090 90 H CA 2.261 58.309 56.048 0.001 0.000 1.327 90 H CB 0.005 29.779 29.762 0.020 0.000 1.383 90 H HN 0.529 nan 8.280 nan 0.000 0.508 91 Q N -0.115 119.661 119.800 -0.041 0.000 2.167 91 Q HA -0.086 4.254 4.340 -0.001 0.000 0.202 91 Q C 2.473 178.271 176.000 -0.338 0.000 0.970 91 Q CA 1.103 56.770 55.803 -0.226 0.000 0.855 91 Q CB 0.027 28.644 28.738 -0.202 0.000 0.911 91 Q HN 0.510 nan 8.270 nan 0.000 0.438 92 L N 0.527 121.633 121.223 -0.195 0.000 2.056 92 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 92 L C 2.113 178.900 176.870 -0.139 0.000 1.078 92 L CA 1.214 55.971 54.840 -0.138 0.000 0.749 92 L CB -0.143 41.724 42.059 -0.320 0.000 0.901 92 L HN 0.301 nan 8.230 nan 0.000 0.433 93 I N -0.098 120.385 120.570 -0.145 0.000 2.179 93 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 93 I C 2.795 178.826 176.117 -0.142 0.000 1.088 93 I CA 1.191 62.428 61.300 -0.104 0.000 1.357 93 I CB -0.465 37.483 38.000 -0.086 0.000 1.051 93 I HN 0.282 nan 8.210 nan 0.000 0.409 94 A N 0.872 123.539 122.820 -0.256 0.000 1.877 94 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 94 A C 2.309 179.786 177.584 -0.178 0.000 1.186 94 A CA 1.780 53.673 52.037 -0.239 0.000 0.620 94 A CB -0.506 18.294 19.000 -0.334 0.000 0.822 94 A HN 0.322 nan 8.150 nan 0.000 0.443 95 K N -0.487 119.774 120.400 -0.231 0.000 2.063 95 K HA -0.066 4.253 4.320 -0.001 0.000 0.208 95 K C 1.864 178.425 176.600 -0.066 0.000 1.048 95 K CA 1.456 57.621 56.287 -0.203 0.000 0.928 95 K CB -0.381 31.915 32.500 -0.340 0.000 0.713 95 K HN 0.471 nan 8.250 nan 0.000 0.442 96 L N 0.958 122.170 121.223 -0.019 0.000 2.056 96 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 96 L C 2.281 179.256 176.870 0.176 0.000 1.078 96 L CA 1.265 56.181 54.840 0.127 0.000 0.749 96 L CB -0.267 41.833 42.059 0.070 0.000 0.901 96 L HN 0.098 nan 8.230 nan 0.000 0.433 97 K N -0.668 119.778 120.400 0.077 0.000 2.147 97 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 97 K C 2.414 179.040 176.600 0.044 0.000 1.049 97 K CA 1.493 57.833 56.287 0.088 0.000 0.936 97 K CB -0.146 32.373 32.500 0.030 0.000 0.722 97 K HN 0.156 nan 8.250 nan 0.000 0.446 98 S N 0.775 116.475 115.700 0.001 0.000 2.368 98 S HA -0.082 4.388 4.470 -0.001 0.000 0.224 98 S C 1.848 176.432 174.600 -0.027 0.000 1.029 98 S CA 0.819 59.003 58.200 -0.026 0.000 0.988 98 S CB 0.057 63.225 63.200 -0.054 0.000 0.838 98 S HN 0.218 nan 8.310 nan 0.000 0.462 99 R N -0.122 120.375 120.500 -0.004 0.000 2.193 99 R HA 0.028 4.367 4.340 -0.001 0.000 0.213 99 R C 2.165 178.302 176.300 -0.272 0.000 1.055 99 R CA 0.952 57.017 56.100 -0.058 0.000 0.995 99 R CB -1.009 29.336 30.300 0.075 0.000 0.893 99 R HN 0.702 nan 8.270 nan 0.000 0.459 100 H N 1.053 119.873 119.070 -0.416 0.000 2.319 100 H HA -0.059 4.496 4.556 -0.001 0.000 0.299 100 H C 2.066 177.196 175.328 -0.331 0.000 1.092 100 H CA 1.220 56.859 56.048 -0.683 0.000 1.302 100 H CB 0.167 29.718 29.762 -0.351 0.000 1.373 100 H HN 0.058 nan 8.280 nan 0.000 0.497 101 L N 0.431 121.596 121.223 -0.096 0.000 2.046 101 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 101 L C 2.671 179.514 176.870 -0.045 0.000 1.077 101 L CA 1.294 56.097 54.840 -0.061 0.000 0.747 101 L CB -0.303 41.724 42.059 -0.052 0.000 0.896 101 L HN 0.405 nan 8.230 nan 0.000 0.432 102 Q N -0.694 119.064 119.800 -0.070 0.000 2.226 102 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 102 Q C 2.330 178.300 176.000 -0.051 0.000 0.975 102 Q CA 1.590 57.359 55.803 -0.057 0.000 0.866 102 Q CB -0.250 28.456 28.738 -0.052 0.000 0.915 102 Q HN 0.586 nan 8.270 nan 0.000 0.440 103 V N -1.151 118.716 119.914 -0.078 0.000 2.759 103 V HA -0.174 3.946 4.120 -0.001 0.000 0.256 103 V C 1.756 177.870 176.094 0.034 0.000 1.080 103 V CA 1.230 63.519 62.300 -0.018 0.000 1.101 103 V CB -0.473 31.321 31.823 -0.048 0.000 0.698 103 V HN 0.323 nan 8.190 nan 0.000 0.477 104 L N 0.014 121.258 121.223 0.034 0.000 2.127 104 L HA -0.093 4.247 4.340 -0.001 0.000 0.211 104 L C 2.844 179.671 176.870 -0.071 0.000 1.089 104 L CA 1.708 56.523 54.840 -0.041 0.000 0.757 104 L CB -0.735 41.279 42.059 -0.075 0.000 0.899 104 L HN 0.358 nan 8.230 nan 0.000 0.434 105 E N 0.237 120.401 120.200 -0.060 0.000 2.409 105 E HA -0.128 4.221 4.350 -0.001 0.000 0.198 105 E C 2.203 178.737 176.600 -0.110 0.000 1.024 105 E CA 0.758 57.111 56.400 -0.078 0.000 0.861 105 E CB -0.065 29.600 29.700 -0.059 0.000 0.788 105 E HN 0.563 nan 8.360 nan 0.000 0.521 106 L N 0.982 122.145 121.223 -0.100 0.000 2.376 106 L HA -0.078 4.262 4.340 -0.001 0.000 0.219 106 L C 1.839 178.521 176.870 -0.313 0.000 1.133 106 L CA 0.335 55.066 54.840 -0.180 0.000 0.816 106 L CB -0.325 41.713 42.059 -0.035 0.000 0.933 106 L HN 0.025 nan 8.230 nan 0.000 0.449 107 N N 0.410 118.984 118.700 -0.210 0.000 2.381 107 N HA -0.169 4.571 4.740 -0.001 0.000 0.182 107 N C 1.713 177.072 175.510 -0.251 0.000 1.025 107 N CA 0.851 53.766 53.050 -0.225 0.000 0.888 107 N CB 0.083 38.478 38.487 -0.154 0.000 0.965 107 N HN 0.431 nan 8.380 nan 0.000 0.438 108 K N 1.375 121.637 120.400 -0.230 0.000 1.967 108 K HA -0.023 4.296 4.320 -0.001 0.000 0.212 108 K C 2.041 178.479 176.600 -0.269 0.000 1.044 108 K CA 0.843 57.010 56.287 -0.200 0.000 0.942 108 K CB -0.101 32.308 32.500 -0.151 0.000 0.726 108 K HN -0.020 nan 8.250 nan 0.000 0.440 109 I N 0.957 121.320 120.570 -0.345 0.000 2.151 109 I HA -0.217 3.953 4.170 -0.001 0.000 0.243 109 I C 2.479 178.199 176.117 -0.661 0.000 1.080 109 I CA 1.596 62.631 61.300 -0.441 0.000 1.339 109 I CB -0.855 36.841 38.000 -0.507 0.000 1.039 109 I HN 0.417 nan 8.210 nan 0.000 0.409 110 G N -0.312 107.861 108.800 -1.045 0.000 2.535 110 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.218 110 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.218 110 G C 1.660 176.306 174.900 -0.423 0.000 1.122 110 G CA 0.819 45.248 45.100 -1.117 0.000 0.769 110 G HN 0.378 nan 8.290 nan 0.000 0.549 111 S N -0.029 115.486 115.700 -0.309 0.000 2.486 111 S HA 0.100 4.569 4.470 -0.001 0.000 0.220 111 S C 0.759 175.287 174.600 -0.119 0.000 1.011 111 S CA -0.267 57.831 58.200 -0.171 0.000 0.921 111 S CB 0.191 63.304 63.200 -0.146 0.000 0.785 111 S HN 0.559 nan 8.310 nan 0.000 0.517 112 E N 3.511 123.632 120.200 -0.132 0.000 2.493 112 E HA 0.048 4.397 4.350 -0.001 0.000 0.255 112 E C -2.323 174.256 176.600 -0.035 0.000 0.999 112 E CA -0.958 55.398 56.400 -0.073 0.000 0.934 112 E CB 0.062 29.721 29.700 -0.068 0.000 0.940 112 E HN 0.286 nan 8.360 nan 0.000 0.473 113 P HA 0.126 nan 4.420 nan 0.000 0.272 113 P C -0.916 176.399 177.300 0.025 0.000 1.223 113 P CA -0.344 62.759 63.100 0.005 0.000 0.784 113 P CB 0.859 32.560 31.700 0.002 0.000 0.923 114 L N 1.593 122.841 121.223 0.042 0.000 2.466 114 L HA 0.555 4.894 4.340 -0.001 0.000 0.258 114 L C -1.607 175.295 176.870 0.053 0.000 0.973 114 L CA -0.395 54.478 54.840 0.055 0.000 0.826 114 L CB 2.374 44.483 42.059 0.084 0.000 1.372 114 L HN 0.215 nan 8.230 nan 0.000 0.409 115 D N 2.842 123.269 120.400 0.046 0.000 2.502 115 D HA 0.734 5.374 4.640 -0.001 0.000 0.249 115 D C -1.421 174.904 176.300 0.042 0.000 1.092 115 D CA 0.030 54.056 54.000 0.043 0.000 0.839 115 D CB 1.617 42.436 40.800 0.033 0.000 1.264 115 D HN 0.525 nan 8.370 nan 0.000 0.511 116 L N 1.993 123.242 121.223 0.043 0.000 2.410 116 L HA 0.372 4.711 4.340 -0.001 0.000 0.270 116 L C 0.144 177.033 176.870 0.031 0.000 0.983 116 L CA -0.900 53.961 54.840 0.034 0.000 0.822 116 L CB 2.093 44.174 42.059 0.036 0.000 1.285 116 L HN 0.447 nan 8.230 nan 0.000 0.409 117 S N 2.275 117.988 115.700 0.022 0.000 3.581 117 S HA -0.235 4.235 4.470 -0.001 0.000 0.354 117 S C 0.747 175.372 174.600 0.041 0.000 1.059 117 S CA 1.303 59.518 58.200 0.025 0.000 1.060 117 S CB -1.159 62.051 63.200 0.017 0.000 0.908 117 S HN 0.975 nan 8.310 nan 0.000 0.475 118 N N -0.745 117.976 118.700 0.036 0.000 2.776 118 N HA -0.183 4.557 4.740 -0.001 0.000 0.249 118 N C -0.638 174.899 175.510 0.046 0.000 1.111 118 N CA 1.598 54.669 53.050 0.036 0.000 0.711 118 N CB -1.210 37.297 38.487 0.033 0.000 1.065 118 N HN 0.739 nan 8.380 nan 0.000 0.556 119 L N -0.662 120.592 121.223 0.051 0.000 2.424 119 L HA 0.622 4.961 4.340 -0.001 0.000 0.258 119 L C -2.291 174.612 176.870 0.055 0.000 0.995 119 L CA -1.888 52.987 54.840 0.059 0.000 0.821 119 L CB 2.352 44.457 42.059 0.078 0.000 1.383 119 L HN -0.139 nan 8.230 nan 0.000 0.410 120 P HA 0.119 nan 4.420 nan 0.000 0.271 120 P C -1.026 176.316 177.300 0.070 0.000 1.226 120 P CA -0.175 62.958 63.100 0.054 0.000 0.765 120 P CB 1.231 32.959 31.700 0.047 0.000 0.835 121 A N 6.735 129.602 122.820 0.078 0.000 2.280 121 A HA 0.525 4.844 4.320 -0.001 0.000 0.320 121 A C -2.041 175.619 177.584 0.127 0.000 1.366 121 A CA -1.808 50.290 52.037 0.101 0.000 0.938 121 A CB -0.083 18.976 19.000 0.099 0.000 1.157 121 A HN 0.384 nan 8.150 nan 0.000 0.536 122 P HA 0.163 nan 4.420 nan 0.000 0.272 122 P C -0.623 176.783 177.300 0.176 0.000 1.223 122 P CA -0.071 63.106 63.100 0.128 0.000 0.784 122 P CB 0.572 32.351 31.700 0.132 0.000 0.923 123 F N 2.905 122.799 119.950 -0.094 0.000 2.394 123 F HA 0.460 4.987 4.527 -0.001 0.000 0.340 123 F C -0.992 174.661 175.800 -0.245 0.000 1.105 123 F CA -0.056 57.904 58.000 -0.067 0.000 1.124 123 F CB 0.603 39.518 39.000 -0.142 0.000 1.145 123 F HN 0.210 nan 8.300 nan 0.000 0.505 124 Y N 3.982 123.935 120.300 -0.578 0.000 2.479 124 Y HA 0.424 4.973 4.550 -0.001 0.000 0.338 124 Y C -0.693 174.915 175.900 -0.486 0.000 1.055 124 Y CA -1.187 56.697 58.100 -0.360 0.000 1.023 124 Y CB 1.699 40.101 38.460 -0.097 0.000 1.287 124 Y HN 0.354 nan 8.280 nan 0.000 0.447 125 V N 4.170 124.033 119.914 -0.085 0.000 2.843 125 V HA 0.088 4.207 4.120 -0.001 0.000 0.305 125 V C -0.407 175.779 176.094 0.153 0.000 1.065 125 V CA -0.135 62.188 62.300 0.038 0.000 1.116 125 V CB 1.173 33.092 31.823 0.160 0.000 0.968 125 V HN 0.519 nan 8.190 nan 0.000 0.487 126 L N 6.229 127.523 121.223 0.118 0.000 2.319 126 L HA 0.674 5.013 4.340 -0.001 0.000 0.281 126 L C -0.733 176.202 176.870 0.108 0.000 1.005 126 L CA 0.430 55.336 54.840 0.109 0.000 0.828 126 L CB 0.900 42.987 42.059 0.047 0.000 1.227 126 L HN 0.542 nan 8.230 nan 0.000 0.415 127 L N 5.220 126.536 121.223 0.156 0.000 2.359 127 L HA 0.690 5.029 4.340 -0.001 0.000 0.256 127 L C -2.316 174.618 176.870 0.108 0.000 1.026 127 L CA -2.134 52.769 54.840 0.105 0.000 0.828 127 L CB 2.337 44.425 42.059 0.048 0.000 1.406 127 L HN 0.391 nan 8.230 nan 0.000 0.413 128 P HA -0.002 nan 4.420 nan 0.000 0.266 128 P C -0.035 177.317 177.300 0.086 0.000 1.195 128 P CA 0.065 63.194 63.100 0.049 0.000 0.768 128 P CB 0.805 32.514 31.700 0.014 0.000 0.838 129 E N 2.286 122.531 120.200 0.075 0.000 2.107 129 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 129 E C 0.512 177.174 176.600 0.103 0.000 0.982 129 E CA 0.763 57.218 56.400 0.091 0.000 0.809 129 E CB -0.297 29.438 29.700 0.058 0.000 0.756 129 E HN 0.342 nan 8.360 nan 0.000 0.459 130 S N -0.503 115.238 115.700 0.068 0.000 2.516 130 S HA -0.011 4.459 4.470 -0.001 0.000 0.282 130 S C 0.809 175.460 174.600 0.085 0.000 1.286 130 S CA -0.438 57.805 58.200 0.072 0.000 1.066 130 S CB -0.084 63.130 63.200 0.022 0.000 0.884 130 S HN 0.338 nan 8.310 nan 0.000 0.491 131 F N 5.234 125.190 119.950 0.010 0.000 2.102 131 F HA 0.004 4.530 4.527 -0.001 0.000 0.298 131 F C 2.243 178.025 175.800 -0.031 0.000 1.105 131 F CA 1.888 59.889 58.000 0.002 0.000 1.239 131 F CB -0.772 38.227 39.000 -0.002 0.000 0.991 131 F HN 0.768 nan 8.300 nan 0.000 0.474 132 A N 0.304 123.173 122.820 0.081 0.000 1.902 132 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 132 A C 2.371 179.898 177.584 -0.094 0.000 1.181 132 A CA 1.803 53.812 52.037 -0.046 0.000 0.623 132 A CB -1.545 17.422 19.000 -0.055 0.000 0.818 132 A HN 0.497 nan 8.150 nan 0.000 0.443 133 A N -0.460 122.323 122.820 -0.061 0.000 1.930 133 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 133 A C 2.232 179.776 177.584 -0.067 0.000 1.175 133 A CA 1.668 53.681 52.037 -0.040 0.000 0.627 133 A CB -0.439 18.549 19.000 -0.020 0.000 0.815 133 A HN 0.566 nan 8.150 nan 0.000 0.443 134 R N -0.776 119.647 120.500 -0.130 0.000 2.066 134 R HA -0.074 4.265 4.340 -0.001 0.000 0.232 134 R C 1.929 178.083 176.300 -0.243 0.000 1.131 134 R CA 1.706 57.701 56.100 -0.176 0.000 0.955 134 R CB -0.385 29.795 30.300 -0.200 0.000 0.851 134 R HN 0.416 nan 8.270 nan 0.000 0.432 135 I N 0.725 121.064 120.570 -0.386 0.000 2.394 135 I HA -0.177 3.993 4.170 -0.001 0.000 0.251 135 I C 1.620 177.759 176.117 0.037 0.000 1.136 135 I CA 1.563 62.684 61.300 -0.299 0.000 1.425 135 I CB -0.069 37.656 38.000 -0.459 0.000 1.079 135 I HN 0.184 nan 8.210 nan 0.000 0.425 136 T N 0.535 115.159 114.554 0.116 0.000 2.737 136 T HA -0.150 4.199 4.350 -0.001 0.000 0.265 136 T C 1.799 176.542 174.700 0.071 0.000 1.038 136 T CA 1.665 63.933 62.100 0.280 0.000 1.144 136 T CB -0.344 68.657 68.868 0.222 0.000 0.866 136 T HN 0.226 nan 8.240 nan 0.000 0.434 137 L N 0.834 122.064 121.223 0.012 0.000 1.994 137 L HA 0.037 4.377 4.340 -0.001 0.000 0.208 137 L C 2.242 179.104 176.870 -0.014 0.000 1.071 137 L CA 1.548 56.386 54.840 -0.003 0.000 0.745 137 L CB -0.601 41.451 42.059 -0.012 0.000 0.892 137 L HN 0.251 nan 8.230 nan 0.000 0.431 138 L N -1.973 119.223 121.223 -0.045 0.000 2.131 138 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 138 L C 2.257 179.124 176.870 -0.005 0.000 1.092 138 L CA 0.775 55.603 54.840 -0.021 0.000 0.759 138 L CB -0.550 41.424 42.059 -0.141 0.000 0.903 138 L HN 0.130 nan 8.230 nan 0.000 0.435 139 V N -0.338 119.540 119.914 -0.060 0.000 2.500 139 V HA -0.175 3.945 4.120 -0.001 0.000 0.243 139 V C 2.106 178.119 176.094 -0.135 0.000 1.039 139 V CA 1.685 63.918 62.300 -0.111 0.000 1.053 139 V CB -0.239 31.458 31.823 -0.211 0.000 0.695 139 V HN 0.602 nan 8.190 nan 0.000 0.463 140 Q N -1.096 118.619 119.800 -0.142 0.000 2.280 140 Q HA 0.200 4.540 4.340 -0.001 0.000 0.228 140 Q C 0.603 176.608 176.000 0.008 0.000 0.857 140 Q CA -0.088 55.673 55.803 -0.070 0.000 0.939 140 Q CB 0.383 29.037 28.738 -0.139 0.000 1.114 140 Q HN 0.507 nan 8.270 nan 0.000 0.514 141 D N 1.483 121.888 120.400 0.009 0.000 2.360 141 D HA 0.062 4.702 4.640 -0.001 0.000 0.242 141 D C 0.282 176.602 176.300 0.032 0.000 1.184 141 D CA 0.081 54.098 54.000 0.029 0.000 0.930 141 D CB 1.081 41.898 40.800 0.029 0.000 1.161 141 D HN 0.021 nan 8.370 nan 0.000 0.447 142 K N 0.078 120.499 120.400 0.036 0.000 2.400 142 K HA 0.185 4.504 4.320 -0.001 0.000 0.194 142 K C 0.149 176.773 176.600 0.041 0.000 1.033 142 K CA 0.002 56.309 56.287 0.034 0.000 1.021 142 K CB 0.697 33.215 32.500 0.031 0.000 0.808 142 K HN 0.303 nan 8.250 nan 0.000 0.505 143 A N 1.024 123.872 122.820 0.047 0.000 2.469 143 A HA 0.638 4.957 4.320 -0.001 0.000 0.299 143 A C -1.792 175.835 177.584 0.071 0.000 1.098 143 A CA -0.720 51.354 52.037 0.061 0.000 0.737 143 A CB 1.367 20.400 19.000 0.056 0.000 1.312 143 A HN 0.108 nan 8.150 nan 0.000 0.414 144 L N 2.357 123.640 121.223 0.101 0.000 2.349 144 L HA 0.708 5.047 4.340 -0.001 0.000 0.278 144 L C -2.368 174.592 176.870 0.150 0.000 0.996 144 L CA -1.381 53.528 54.840 0.116 0.000 0.825 144 L CB 1.763 43.903 42.059 0.137 0.000 1.243 144 L HN 0.573 nan 8.230 nan 0.000 0.412 145 P HA 0.396 nan 4.420 nan 0.000 0.279 145 P C -1.866 175.525 177.300 0.152 0.000 1.252 145 P CA -0.095 63.056 63.100 0.085 0.000 0.811 145 P CB 1.119 32.832 31.700 0.022 0.000 1.035 146 Y N -1.081 119.203 120.300 -0.027 0.000 2.689 146 Y HA 0.653 5.203 4.550 -0.001 0.000 0.333 146 Y C -1.496 174.334 175.900 -0.118 0.000 1.208 146 Y CA -1.381 56.630 58.100 -0.148 0.000 1.055 146 Y CB 0.688 38.984 38.460 -0.273 0.000 1.304 146 Y HN 0.387 nan 8.280 nan 0.000 0.455 147 V N -0.318 119.641 119.914 0.075 0.000 3.130 147 V HA 0.806 4.925 4.120 -0.001 0.000 0.310 147 V C -1.159 175.040 176.094 0.176 0.000 1.158 147 V CA -1.285 61.042 62.300 0.046 0.000 1.029 147 V CB 2.239 34.074 31.823 0.020 0.000 1.057 147 V HN 0.916 nan 8.190 nan 0.000 0.436 148 R N 1.200 121.795 120.500 0.159 0.000 2.393 148 R HA 0.741 5.081 4.340 -0.001 0.000 0.315 148 R C -1.203 175.174 176.300 0.130 0.000 0.952 148 R CA -0.510 55.707 56.100 0.195 0.000 0.842 148 R CB 1.744 32.163 30.300 0.198 0.000 1.163 148 R HN 0.756 nan 8.270 nan 0.000 0.450 149 V N 1.419 121.427 119.914 0.157 0.000 2.532 149 V HA 0.585 4.704 4.120 -0.001 0.000 0.295 149 V C 0.513 176.652 176.094 0.075 0.000 1.041 149 V CA -0.425 61.934 62.300 0.100 0.000 0.926 149 V CB 1.728 33.618 31.823 0.111 0.000 0.992 149 V HN 0.786 nan 8.190 nan 0.000 0.457 153 Y N 2.286 122.378 120.300 -0.346 0.000 2.336 153 Y HA 0.156 4.705 4.550 -0.001 0.000 0.331 153 Y C 1.066 176.708 175.900 -0.430 0.000 1.211 153 Y CA 0.230 58.074 58.100 -0.426 0.000 1.346 153 Y CB 0.597 38.614 38.460 -0.738 0.000 1.271 153 Y HN 0.693 nan 8.280 nan 0.000 0.538 154 W N 0.589 121.823 121.300 -0.109 0.000 2.374 154 W HA -0.201 4.459 4.660 0.000 0.000 0.288 154 W C 2.368 178.906 176.519 0.031 0.000 1.218 154 W CA 1.997 59.323 57.345 -0.031 0.000 1.245 154 W CB -0.374 29.086 29.460 0.001 0.000 1.126 154 W HN 0.866 nan 8.180 nan 0.000 0.545 155 H N -1.401 117.854 119.070 0.308 0.000 2.422 155 H HA -0.009 4.546 4.556 -0.001 0.000 0.298 155 H C 1.894 177.304 175.328 0.136 0.000 1.098 155 H CA 1.635 57.803 56.048 0.200 0.000 1.315 155 H CB -1.287 28.568 29.762 0.155 0.000 1.382 155 H HN 0.018 nan 8.280 nan 0.000 0.523 156 A N 0.790 123.739 122.820 0.214 0.000 2.235 156 A HA 0.191 4.510 4.320 -0.001 0.000 0.208 156 A C 1.913 179.549 177.584 0.087 0.000 1.172 156 A CA 0.601 52.753 52.037 0.191 0.000 0.786 156 A CB -0.463 18.577 19.000 0.066 0.000 0.804 156 A HN 0.483 nan 8.150 nan 0.000 0.479 157 L N -0.650 120.624 121.223 0.085 0.000 2.640 157 L HA 0.166 4.505 4.340 -0.001 0.000 0.230 157 L C 0.364 177.323 176.870 0.148 0.000 1.123 157 L CA -0.130 54.754 54.840 0.072 0.000 0.900 157 L CB 0.005 42.070 42.059 0.011 0.000 1.146 157 L HN 0.365 nan 8.230 nan 0.000 0.484 158 E N -0.259 120.048 120.200 0.178 0.000 2.369 158 E HA 0.019 4.369 4.350 -0.001 0.000 0.255 158 E C -0.834 175.872 176.600 0.177 0.000 1.172 158 E CA -0.539 55.975 56.400 0.189 0.000 0.932 158 E CB 0.653 30.465 29.700 0.186 0.000 1.040 158 E HN -0.049 nan 8.360 nan 0.000 0.454 159 Y N 1.177 121.520 120.300 0.071 0.000 2.544 159 Y HA 0.010 4.559 4.550 -0.001 0.000 0.330 159 Y C 0.034 175.962 175.900 0.047 0.000 1.136 159 Y CA 0.493 58.625 58.100 0.052 0.000 1.417 159 Y CB 0.356 38.842 38.460 0.043 0.000 1.229 159 Y HN 0.308 nan 8.280 nan 0.000 0.532 160 K N 5.027 125.089 120.400 -0.563 0.000 2.896 160 K HA 0.423 4.742 4.320 -0.001 0.000 0.210 160 K C -0.038 176.213 176.600 -0.581 0.000 1.116 160 K CA 0.228 56.261 56.287 -0.424 0.000 1.050 160 K CB 0.273 32.661 32.500 -0.186 0.000 0.812 160 K HN 1.005 nan 8.250 nan 0.000 0.462 161 G N 1.883 109.996 108.800 -1.144 0.000 2.746 161 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.685 161 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.685 161 G C 0.309 175.003 174.900 -0.342 0.000 1.350 161 G CA -0.202 44.553 45.100 -0.575 0.000 0.837 161 G HN 0.486 nan 8.290 nan 0.000 0.564 162 E N -0.672 119.514 120.200 -0.023 0.000 2.482 162 E HA 0.122 4.471 4.350 -0.001 0.000 0.196 162 E C 1.663 178.266 176.600 0.005 0.000 1.047 162 E CA 0.545 56.977 56.400 0.054 0.000 0.869 162 E CB -0.025 29.738 29.700 0.104 0.000 0.836 162 E HN 0.504 nan 8.360 nan 0.000 0.520 163 L N 1.288 122.492 121.223 -0.031 0.000 2.791 163 L HA 0.227 4.566 4.340 -0.001 0.000 0.239 163 L C -0.183 176.662 176.870 -0.043 0.000 1.203 163 L CA -0.516 54.309 54.840 -0.025 0.000 1.002 163 L CB -0.846 41.200 42.059 -0.021 0.000 1.295 163 L HN 0.081 nan 8.230 nan 0.000 0.504 164 N N 0.000 118.660 118.700 -0.066 0.000 1.763 164 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 164 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 164 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667