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 2xbz_1_B DATA FIRST_RESID 48 DATA SEQUENCE QNWRLLRDES AQLRIADVLQ RKEQFRPLAK RSFIFPASPQ AVWLQVQLPA DATA SEQUENCE QKVPSWLWIF APRVQYLDYY LVQDGQLVRD QHTGESRPFQ ERPLPSRSYL DATA SEQUENCE FSLPVDGKPX TLYVRXTSNH PLXAWFDQID EAGLVGLE 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 48 Q HA 0.000 nan 4.340 nan 0.000 0.214 48 Q C 0.000 176.112 176.000 0.187 0.000 1.003 48 Q CA 0.000 55.887 55.803 0.139 0.000 1.022 48 Q CB 0.000 28.805 28.738 0.112 0.000 1.108 49 N N -0.543 118.317 118.700 0.267 0.000 2.365 49 N HA 0.224 4.964 4.740 0.000 0.000 0.257 49 N C -1.436 174.155 175.510 0.134 0.000 1.287 49 N CA -0.093 53.053 53.050 0.160 0.000 0.882 49 N CB 0.743 39.265 38.487 0.058 0.000 1.250 49 N HN 0.506 nan 8.380 nan 0.000 0.507 50 W N 1.792 123.141 121.300 0.082 0.000 2.329 50 W HA 0.527 5.187 4.660 0.000 0.000 0.312 50 W C 0.418 177.018 176.519 0.136 0.000 1.054 50 W CA -0.486 56.924 57.345 0.108 0.000 1.245 50 W CB 1.114 30.645 29.460 0.118 0.000 1.255 50 W HN -0.214 nan 8.180 nan 0.000 0.436 51 R N 1.990 122.673 120.500 0.306 0.000 2.888 51 R HA 0.837 5.177 4.340 0.000 0.000 0.266 51 R C -1.600 174.968 176.300 0.447 0.000 1.020 51 R CA -1.522 54.772 56.100 0.322 0.000 0.963 51 R CB 2.377 32.832 30.300 0.259 0.000 1.197 51 R HN 0.342 nan 8.270 nan 0.000 0.481 52 L N 1.279 122.759 121.223 0.429 0.000 2.434 52 L HA 0.607 4.947 4.340 0.000 0.000 0.260 52 L C -1.818 175.018 176.870 -0.058 0.000 0.983 52 L CA -0.614 54.400 54.840 0.289 0.000 0.820 52 L CB 2.285 44.448 42.059 0.174 0.000 1.361 52 L HN 0.573 nan 8.230 nan 0.000 0.410 53 L N 3.300 124.298 121.223 -0.374 0.000 2.464 53 L HA 0.638 4.978 4.340 0.000 0.000 0.266 53 L C -1.205 175.472 176.870 -0.321 0.000 0.965 53 L CA -0.488 53.971 54.840 -0.635 0.000 0.833 53 L CB 1.689 42.806 42.059 -1.570 0.000 1.296 53 L HN 0.612 nan 8.230 nan 0.000 0.405 54 R N 2.660 122.997 120.500 -0.271 0.000 2.265 54 R HA 0.352 4.692 4.340 0.000 0.000 0.319 54 R C -1.254 174.947 176.300 -0.164 0.000 1.006 54 R CA -0.677 55.273 56.100 -0.251 0.000 0.880 54 R CB 1.149 31.261 30.300 -0.313 0.000 1.077 54 R HN 0.473 nan 8.270 nan 0.000 0.454 55 D N 1.871 122.217 120.400 -0.090 0.000 2.441 55 D HA 0.040 4.680 4.640 0.000 0.000 0.231 55 D C 0.459 176.723 176.300 -0.060 0.000 1.073 55 D CA -0.369 53.611 54.000 -0.034 0.000 0.850 55 D CB 1.421 42.280 40.800 0.097 0.000 1.062 55 D HN 0.451 nan 8.370 nan 0.000 0.524 56 E N 1.874 122.031 120.200 -0.072 0.000 2.216 56 E HA -0.119 4.231 4.350 0.000 0.000 0.192 56 E C 1.609 178.184 176.600 -0.043 0.000 0.988 56 E CA 1.195 57.553 56.400 -0.071 0.000 0.834 56 E CB 0.045 29.704 29.700 -0.069 0.000 0.772 56 E HN 0.409 nan 8.360 nan 0.000 0.479 57 S N 0.018 115.700 115.700 -0.029 0.000 2.402 57 S HA 0.008 4.478 4.470 0.000 0.000 0.229 57 S C 1.623 176.220 174.600 -0.005 0.000 1.021 57 S CA 1.007 59.197 58.200 -0.015 0.000 0.974 57 S CB -0.343 62.850 63.200 -0.011 0.000 0.800 57 S HN 0.691 nan 8.310 nan 0.000 0.484 58 A N -0.520 122.302 122.820 0.005 0.000 2.952 58 A HA -0.168 4.152 4.320 0.000 0.000 0.252 58 A C 1.301 178.907 177.584 0.038 0.000 1.323 58 A CA 1.250 53.296 52.037 0.015 0.000 0.957 58 A CB -2.039 16.957 19.000 -0.006 0.000 1.130 58 A HN 0.561 nan 8.150 nan 0.000 0.799 59 Q N -1.181 118.648 119.800 0.049 0.000 2.214 59 Q HA 0.384 4.724 4.340 0.000 0.000 0.229 59 Q C 0.653 176.695 176.000 0.070 0.000 0.835 59 Q CA 0.235 56.064 55.803 0.044 0.000 0.953 59 Q CB 0.230 28.977 28.738 0.014 0.000 1.131 59 Q HN 0.802 nan 8.270 nan 0.000 0.501 60 L N 1.361 122.650 121.223 0.110 0.000 2.452 60 L HA 0.193 4.533 4.340 0.000 0.000 0.267 60 L C 0.600 177.590 176.870 0.199 0.000 1.188 60 L CA 0.303 55.201 54.840 0.096 0.000 0.821 60 L CB 0.416 42.495 42.059 0.033 0.000 1.102 60 L HN -0.129 nan 8.230 nan 0.000 0.470 61 R N 0.568 121.116 120.500 0.079 0.000 2.912 61 R HA 0.269 4.609 4.340 0.000 0.000 0.262 61 R C 0.804 177.042 176.300 -0.104 0.000 1.057 61 R CA -0.972 55.202 56.100 0.123 0.000 0.981 61 R CB 1.448 31.788 30.300 0.067 0.000 1.201 61 R HN 0.494 nan 8.270 nan 0.000 0.484 62 I N 1.862 122.351 120.570 -0.135 0.000 2.194 62 I HA -0.297 3.873 4.170 0.000 0.000 0.246 62 I C 1.928 177.831 176.117 -0.357 0.000 1.093 62 I CA 2.319 63.352 61.300 -0.444 0.000 1.355 62 I CB -0.281 37.282 38.000 -0.728 0.000 1.046 62 I HN 0.805 nan 8.210 nan 0.000 0.413 63 A N 0.172 122.863 122.820 -0.215 0.000 1.892 63 A HA -0.280 4.040 4.320 0.000 0.000 0.218 63 A C 2.075 179.555 177.584 -0.174 0.000 1.188 63 A CA 2.289 54.228 52.037 -0.163 0.000 0.631 63 A CB -1.164 17.776 19.000 -0.099 0.000 0.822 63 A HN 0.616 nan 8.150 nan 0.000 0.447 64 D N 0.023 120.319 120.400 -0.172 0.000 2.092 64 D HA -0.162 4.478 4.640 0.000 0.000 0.193 64 D C 2.066 178.231 176.300 -0.224 0.000 0.994 64 D CA 2.382 56.281 54.000 -0.169 0.000 0.828 64 D CB -0.610 40.102 40.800 -0.147 0.000 0.963 64 D HN 0.498 nan 8.370 nan 0.000 0.450 65 V N -0.496 119.197 119.914 -0.368 0.000 3.078 65 V HA -0.098 4.022 4.120 0.000 0.000 0.265 65 V C 2.213 178.142 176.094 -0.275 0.000 1.122 65 V CA 0.937 62.998 62.300 -0.397 0.000 1.141 65 V CB -0.934 30.373 31.823 -0.859 0.000 0.735 65 V HN 0.065 nan 8.190 nan 0.000 0.498 66 L N -0.467 120.596 121.223 -0.266 0.000 2.509 66 L HA 0.126 4.466 4.340 0.000 0.000 0.222 66 L C 2.491 179.275 176.870 -0.143 0.000 1.123 66 L CA 0.862 55.577 54.840 -0.209 0.000 0.856 66 L CB -0.400 41.541 42.059 -0.198 0.000 0.985 66 L HN 0.304 nan 8.230 nan 0.000 0.456 67 Q N -0.235 119.490 119.800 -0.125 0.000 2.319 67 Q HA 0.113 4.453 4.340 0.000 0.000 0.202 67 Q C 0.895 176.857 176.000 -0.065 0.000 0.896 67 Q CA 0.120 55.870 55.803 -0.088 0.000 0.942 67 Q CB 0.517 29.207 28.738 -0.081 0.000 1.083 67 Q HN 0.356 nan 8.270 nan 0.000 0.510 68 R N -0.377 120.090 120.500 -0.055 0.000 2.652 68 R HA 0.192 4.532 4.340 0.000 0.000 0.372 68 R C 1.036 177.388 176.300 0.088 0.000 1.104 68 R CA -0.164 55.934 56.100 -0.002 0.000 1.072 68 R CB 0.415 30.701 30.300 -0.023 0.000 1.367 68 R HN -0.001 nan 8.270 nan 0.000 0.577 69 K N 0.975 121.378 120.400 0.006 0.000 2.144 69 K HA -0.213 4.107 4.320 0.000 0.000 0.209 69 K C 1.055 177.696 176.600 0.069 0.000 1.047 69 K CA 1.399 57.661 56.287 -0.042 0.000 0.927 69 K CB 0.203 32.640 32.500 -0.105 0.000 0.716 69 K HN 0.102 nan 8.250 nan 0.000 0.454 70 E N 0.153 120.396 120.200 0.072 0.000 2.474 70 E HA -0.046 4.304 4.350 0.000 0.000 0.194 70 E C 1.385 178.049 176.600 0.107 0.000 1.041 70 E CA 0.509 56.954 56.400 0.075 0.000 0.874 70 E CB 0.269 29.986 29.700 0.028 0.000 0.914 70 E HN 0.363 nan 8.360 nan 0.000 0.498 71 Q N -0.550 119.324 119.800 0.124 0.000 2.488 71 Q HA 0.005 4.345 4.340 0.000 0.000 0.211 71 Q C -0.223 175.798 176.000 0.035 0.000 0.967 71 Q CA 0.190 56.020 55.803 0.044 0.000 0.926 71 Q CB 0.006 28.720 28.738 -0.041 0.000 0.992 71 Q HN 0.115 nan 8.270 nan 0.000 0.506 72 F N 1.064 121.002 119.950 -0.020 0.000 2.467 72 F HA 0.257 4.784 4.527 0.000 0.000 0.362 72 F C 1.006 176.822 175.800 0.027 0.000 1.090 72 F CA -0.195 57.809 58.000 0.006 0.000 1.202 72 F CB 0.437 39.441 39.000 0.007 0.000 1.113 72 F HN -0.108 nan 8.300 nan 0.000 0.541 73 R N 5.279 125.874 120.500 0.158 0.000 2.294 73 R HA 0.506 4.847 4.340 0.000 0.000 0.319 73 R C -2.859 173.541 176.300 0.167 0.000 0.984 73 R CA -2.283 53.894 56.100 0.128 0.000 0.861 73 R CB -0.510 29.835 30.300 0.074 0.000 1.104 73 R HN 0.443 nan 8.270 nan 0.000 0.451 74 P HA -0.020 nan 4.420 nan 0.000 0.264 74 P C -0.592 176.807 177.300 0.166 0.000 1.179 74 P CA 0.062 63.262 63.100 0.167 0.000 0.763 74 P CB 0.552 32.330 31.700 0.130 0.000 0.806 75 L N 1.978 123.320 121.223 0.199 0.000 2.357 75 L HA 0.351 4.691 4.340 0.000 0.000 0.273 75 L C 1.738 178.681 176.870 0.122 0.000 1.080 75 L CA -0.462 54.483 54.840 0.175 0.000 0.803 75 L CB 0.987 43.180 42.059 0.224 0.000 1.174 75 L HN 0.368 nan 8.230 nan 0.000 0.443 76 A N 2.810 125.684 122.820 0.089 0.000 2.021 76 A HA 0.056 4.376 4.320 0.000 0.000 0.216 76 A C 0.475 178.079 177.584 0.032 0.000 1.163 76 A CA 0.875 52.946 52.037 0.057 0.000 0.676 76 A CB -0.081 18.945 19.000 0.044 0.000 0.818 76 A HN 0.756 nan 8.150 nan 0.000 0.453 77 K N -2.184 118.235 120.400 0.031 0.000 2.556 77 K HA 0.549 4.869 4.320 0.000 0.000 0.274 77 K C -1.037 175.554 176.600 -0.014 0.000 0.966 77 K CA -0.903 55.377 56.287 -0.010 0.000 0.865 77 K CB 1.275 33.772 32.500 -0.006 0.000 1.444 77 K HN -0.058 nan 8.250 nan 0.000 0.433 78 R N 1.411 121.856 120.500 -0.091 0.000 4.680 78 R HA 0.139 4.479 4.340 0.000 0.000 0.222 78 R C -0.528 175.732 176.300 -0.066 0.000 1.803 78 R CA -0.081 55.947 56.100 -0.120 0.000 1.560 78 R CB -0.222 29.867 30.300 -0.351 0.000 1.412 78 R HN 0.758 nan 8.270 nan 0.000 0.815 79 S N -0.206 115.482 115.700 -0.020 0.000 2.615 79 S HA 0.701 5.171 4.470 0.000 0.000 0.269 79 S C -1.077 173.513 174.600 -0.015 0.000 1.161 79 S CA -1.059 57.071 58.200 -0.117 0.000 0.817 79 S CB 1.486 64.612 63.200 -0.124 0.000 1.131 79 S HN 0.241 nan 8.310 nan 0.000 0.467 80 F N -0.670 119.244 119.950 -0.059 0.000 2.693 80 F HA 0.875 5.402 4.527 0.000 0.000 0.309 80 F C -1.458 174.220 175.800 -0.204 0.000 1.129 80 F CA -1.237 56.662 58.000 -0.167 0.000 0.948 80 F CB 0.993 39.920 39.000 -0.121 0.000 1.315 80 F HN 0.823 nan 8.300 nan 0.000 0.447 81 I N 2.114 122.617 120.570 -0.112 0.000 2.656 81 I HA 0.733 4.903 4.170 0.000 0.000 0.292 81 I C -2.207 173.719 176.117 -0.318 0.000 1.144 81 I CA -0.606 60.645 61.300 -0.081 0.000 1.038 81 I CB 1.779 39.736 38.000 -0.071 0.000 1.244 81 I HN 0.628 nan 8.210 nan 0.000 0.420 82 F N 5.689 125.728 119.950 0.148 0.000 2.565 82 F HA 0.663 5.190 4.527 0.000 0.000 0.313 82 F C -2.032 173.800 175.800 0.053 0.000 1.091 82 F CA -1.734 56.314 58.000 0.079 0.000 0.915 82 F CB 0.973 40.004 39.000 0.052 0.000 1.208 82 F HN 0.305 nan 8.300 nan 0.000 0.453 83 P HA 0.260 nan 4.420 nan 0.000 0.269 83 P C -0.838 176.531 177.300 0.115 0.000 1.215 83 P CA -0.536 62.640 63.100 0.127 0.000 0.780 83 P CB 0.405 32.161 31.700 0.094 0.000 0.898 84 A N 2.041 124.907 122.820 0.076 0.000 2.572 84 A HA 0.371 4.691 4.320 0.000 0.000 0.256 84 A C 0.642 178.250 177.584 0.041 0.000 1.041 84 A CA 0.841 52.911 52.037 0.054 0.000 0.790 84 A CB -1.167 17.855 19.000 0.037 0.000 0.947 84 A HN 0.647 nan 8.150 nan 0.000 0.518 85 S N 2.467 118.184 115.700 0.029 0.000 2.570 85 S HA 0.751 5.222 4.470 0.000 0.000 0.270 85 S C -2.319 172.278 174.600 -0.006 0.000 1.149 85 S CA -0.565 57.638 58.200 0.005 0.000 0.837 85 S CB 1.785 64.977 63.200 -0.012 0.000 1.124 85 S HN 0.488 nan 8.310 nan 0.000 0.465 86 P HA 0.098 nan 4.420 nan 0.000 0.256 86 P C 0.281 177.563 177.300 -0.029 0.000 1.335 86 P CA -0.081 63.014 63.100 -0.008 0.000 0.808 86 P CB -0.347 31.351 31.700 -0.003 0.000 1.305 87 Q N 0.379 120.142 119.800 -0.061 0.000 2.535 87 Q HA 0.407 4.747 4.340 0.000 0.000 0.228 87 Q C -0.677 175.264 176.000 -0.097 0.000 1.062 87 Q CA -0.533 55.211 55.803 -0.098 0.000 0.967 87 Q CB 0.523 29.152 28.738 -0.181 0.000 1.273 87 Q HN 0.040 nan 8.270 nan 0.000 0.554 88 A N 1.717 124.477 122.820 -0.100 0.000 2.318 88 A HA 0.549 4.869 4.320 0.000 0.000 0.317 88 A C -0.912 176.575 177.584 -0.162 0.000 1.159 88 A CA -0.823 51.142 52.037 -0.120 0.000 0.799 88 A CB 1.580 20.532 19.000 -0.079 0.000 1.194 88 A HN 0.518 nan 8.150 nan 0.000 0.479 89 V N 2.121 121.897 119.914 -0.230 0.000 2.427 89 V HA 0.372 4.492 4.120 0.000 0.000 0.286 89 V C -0.864 175.133 176.094 -0.161 0.000 1.034 89 V CA -0.173 61.977 62.300 -0.251 0.000 0.893 89 V CB 0.960 32.528 31.823 -0.425 0.000 0.982 89 V HN 0.893 nan 8.190 nan 0.000 0.452 90 W N 4.951 126.212 121.300 -0.065 0.000 2.529 90 W HA 0.678 5.338 4.660 0.000 0.000 0.321 90 W C -0.491 176.192 176.519 0.273 0.000 1.047 90 W CA -0.517 56.906 57.345 0.131 0.000 1.216 90 W CB 1.746 31.326 29.460 0.200 0.000 1.357 90 W HN 0.390 nan 8.180 nan 0.000 0.489 91 L N 3.764 125.313 121.223 0.544 0.000 2.317 91 L HA 0.516 4.856 4.340 0.000 0.000 0.281 91 L C -0.474 176.624 176.870 0.381 0.000 1.024 91 L CA -0.522 54.600 54.840 0.470 0.000 0.810 91 L CB 1.455 43.753 42.059 0.398 0.000 1.240 91 L HN 0.498 nan 8.230 nan 0.000 0.427 92 Q N 4.160 124.091 119.800 0.219 0.000 2.292 92 Q HA 0.654 4.994 4.340 0.000 0.000 0.270 92 Q C -2.162 173.753 176.000 -0.142 0.000 1.024 92 Q CA -0.747 54.994 55.803 -0.104 0.000 0.768 92 Q CB 2.016 30.395 28.738 -0.598 0.000 1.250 92 Q HN 0.588 nan 8.270 nan 0.000 0.447 93 V N 3.490 123.254 119.914 -0.250 0.000 2.483 93 V HA 0.349 4.469 4.120 0.000 0.000 0.297 93 V C -0.515 175.350 176.094 -0.382 0.000 1.027 93 V CA -0.870 61.137 62.300 -0.488 0.000 0.855 93 V CB 1.637 32.975 31.823 -0.808 0.000 0.995 93 V HN 0.751 nan 8.190 nan 0.000 0.424 94 Q N 4.474 124.067 119.800 -0.344 0.000 2.340 94 Q HA 0.632 4.972 4.340 0.000 0.000 0.259 94 Q C -1.203 174.683 176.000 -0.191 0.000 0.964 94 Q CA -0.158 55.514 55.803 -0.218 0.000 0.900 94 Q CB 1.991 30.639 28.738 -0.149 0.000 1.228 94 Q HN 0.672 nan 8.270 nan 0.000 0.449 95 L N 4.868 126.004 121.223 -0.146 0.000 2.362 95 L HA 0.557 4.897 4.340 0.000 0.000 0.271 95 L C -1.699 175.138 176.870 -0.055 0.000 1.002 95 L CA -1.702 53.083 54.840 -0.092 0.000 0.818 95 L CB 1.735 43.740 42.059 -0.089 0.000 1.298 95 L HN 0.485 nan 8.230 nan 0.000 0.420 96 P HA 0.249 nan 4.420 nan 0.000 0.286 96 P C -0.657 176.631 177.300 -0.020 0.000 1.293 96 P CA -0.570 62.519 63.100 -0.019 0.000 0.770 96 P CB 0.506 32.205 31.700 -0.002 0.000 1.206 97 A N 0.598 123.408 122.820 -0.018 0.000 2.507 97 A HA 0.123 4.443 4.320 0.000 0.000 0.235 97 A C 0.311 177.886 177.584 -0.015 0.000 1.070 97 A CA 0.102 52.127 52.037 -0.020 0.000 0.768 97 A CB -0.339 18.651 19.000 -0.017 0.000 1.011 97 A HN 0.459 nan 8.150 nan 0.000 0.502 98 Q N 0.631 120.418 119.800 -0.023 0.000 2.316 98 Q HA 0.317 4.657 4.340 0.000 0.000 0.264 98 Q C -0.104 175.881 176.000 -0.024 0.000 0.987 98 Q CA -0.440 55.349 55.803 -0.023 0.000 0.852 98 Q CB 1.910 30.625 28.738 -0.039 0.000 1.287 98 Q HN 0.809 nan 8.270 nan 0.000 0.448 99 K N 0.004 120.396 120.400 -0.014 0.000 2.284 99 K HA 0.099 4.419 4.320 0.000 0.000 0.198 99 K C 0.807 177.397 176.600 -0.016 0.000 1.048 99 K CA 0.466 56.747 56.287 -0.011 0.000 0.987 99 K CB 0.637 33.137 32.500 0.001 0.000 0.800 99 K HN 0.473 nan 8.250 nan 0.000 0.486 100 V N -1.110 118.791 119.914 -0.021 0.000 2.962 100 V HA 0.489 4.609 4.120 0.000 0.000 0.313 100 V C -2.864 173.187 176.094 -0.073 0.000 1.099 100 V CA -3.065 59.220 62.300 -0.024 0.000 0.971 100 V CB 1.317 33.147 31.823 0.010 0.000 1.028 100 V HN -0.155 nan 8.190 nan 0.000 0.430 101 P HA 0.341 nan 4.420 nan 0.000 0.264 101 P C -0.256 176.861 177.300 -0.305 0.000 1.179 101 P CA 0.673 63.606 63.100 -0.279 0.000 0.763 101 P CB 0.340 31.930 31.700 -0.184 0.000 0.806 102 S N 0.808 116.138 115.700 -0.617 0.000 2.595 102 S HA 0.665 5.135 4.470 0.000 0.000 0.270 102 S C -2.033 172.298 174.600 -0.449 0.000 1.145 102 S CA -1.015 57.031 58.200 -0.256 0.000 0.825 102 S CB 1.111 64.318 63.200 0.012 0.000 1.107 102 S HN 0.445 nan 8.310 nan 0.000 0.461 103 W N 0.587 121.942 121.300 0.092 0.000 3.032 103 W HA 0.531 5.191 4.660 0.000 0.000 0.335 103 W C -1.142 175.476 176.519 0.164 0.000 1.154 103 W CA -0.888 56.517 57.345 0.099 0.000 1.204 103 W CB 2.070 31.584 29.460 0.090 0.000 1.416 103 W HN 0.744 nan 8.180 nan 0.000 0.521 104 L N 2.975 124.411 121.223 0.354 0.000 2.290 104 L HA 0.331 4.671 4.340 0.000 0.000 0.284 104 L C -0.750 176.348 176.870 0.379 0.000 1.078 104 L CA 0.038 55.090 54.840 0.354 0.000 0.815 104 L CB 0.241 42.451 42.059 0.251 0.000 1.162 104 L HN 0.385 nan 8.230 nan 0.000 0.435 105 W N 7.840 129.272 121.300 0.221 0.000 2.429 105 W HA 0.722 5.382 4.660 0.000 0.000 0.314 105 W C -1.570 175.043 176.519 0.156 0.000 1.062 105 W CA -1.063 56.370 57.345 0.147 0.000 1.211 105 W CB 0.804 30.328 29.460 0.106 0.000 1.305 105 W HN 0.414 nan 8.180 nan 0.000 0.476 106 I N 8.020 128.286 120.570 -0.507 0.000 2.447 106 I HA 0.248 4.418 4.170 0.000 0.000 0.287 106 I C -1.181 174.585 176.117 -0.585 0.000 1.023 106 I CA -1.015 59.907 61.300 -0.629 0.000 1.083 106 I CB 1.348 39.212 38.000 -0.226 0.000 1.245 106 I HN 0.293 nan 8.210 nan 0.000 0.434 107 F N 7.303 126.712 119.950 -0.902 0.000 2.334 107 F HA 0.666 5.193 4.527 0.000 0.000 0.367 107 F C 0.150 175.788 175.800 -0.271 0.000 1.115 107 F CA -1.044 56.723 58.000 -0.387 0.000 1.116 107 F CB 1.079 39.985 39.000 -0.158 0.000 1.230 107 F HN 0.454 nan 8.300 nan 0.000 0.484 108 A N 8.355 130.847 122.820 -0.547 0.000 3.201 108 A HA 0.422 4.742 4.320 0.000 0.000 0.312 108 A C -2.654 174.638 177.584 -0.487 0.000 1.011 108 A CA -1.309 50.434 52.037 -0.490 0.000 0.987 108 A CB -0.882 17.975 19.000 -0.238 0.000 1.060 108 A HN 0.499 nan 8.150 nan 0.000 0.505 109 P HA 0.063 nan 4.420 nan 0.000 0.265 109 P C 0.166 177.320 177.300 -0.243 0.000 1.193 109 P CA 0.403 63.233 63.100 -0.449 0.000 0.765 109 P CB 0.522 31.918 31.700 -0.507 0.000 0.823 110 R N -1.212 119.204 120.500 -0.140 0.000 3.785 110 R HA -0.119 4.221 4.340 0.000 0.000 0.476 110 R C 0.047 176.292 176.300 -0.092 0.000 0.905 110 R CA 0.507 56.550 56.100 -0.095 0.000 1.412 110 R CB -2.624 27.634 30.300 -0.071 0.000 2.077 110 R HN 0.337 nan 8.270 nan 0.000 0.504 111 V N 2.387 122.238 119.914 -0.106 0.000 2.485 111 V HA -0.069 4.051 4.120 0.000 0.000 0.287 111 V C 1.799 177.818 176.094 -0.126 0.000 1.022 111 V CA 0.808 63.059 62.300 -0.082 0.000 1.067 111 V CB 1.385 33.169 31.823 -0.065 0.000 0.967 111 V HN 0.259 nan 8.190 nan 0.000 0.479 112 Q N 3.191 122.886 119.800 -0.175 0.000 2.123 112 Q HA 0.058 4.398 4.340 0.000 0.000 0.196 112 Q C -0.648 174.943 176.000 -0.682 0.000 0.958 112 Q CA 1.162 56.712 55.803 -0.421 0.000 0.841 112 Q CB 0.334 28.796 28.738 -0.460 0.000 0.915 112 Q HN 0.784 nan 8.270 nan 0.000 0.455 113 Y N -0.137 120.155 120.300 -0.013 0.000 2.326 113 Y HA 0.435 4.985 4.550 0.000 0.000 0.329 113 Y C -0.869 175.012 175.900 -0.031 0.000 0.973 113 Y CA -0.661 57.431 58.100 -0.014 0.000 1.162 113 Y CB 1.192 39.642 38.460 -0.017 0.000 1.147 113 Y HN -0.031 nan 8.280 nan 0.000 0.456 114 L N 4.453 125.731 121.223 0.091 0.000 2.341 114 L HA 0.672 5.012 4.340 0.000 0.000 0.278 114 L C -1.413 175.476 176.870 0.031 0.000 1.005 114 L CA -0.418 54.440 54.840 0.029 0.000 0.818 114 L CB 1.115 43.168 42.059 -0.010 0.000 1.259 114 L HN 0.557 nan 8.230 nan 0.000 0.418 115 D N 3.880 124.272 120.400 -0.013 0.000 2.629 115 D HA 0.255 4.895 4.640 0.000 0.000 0.250 115 D C -1.649 174.574 176.300 -0.130 0.000 1.126 115 D CA 0.017 53.970 54.000 -0.079 0.000 0.852 115 D CB 2.156 42.998 40.800 0.070 0.000 1.335 115 D HN 0.356 nan 8.370 nan 0.000 0.518 116 Y N 2.002 122.007 120.300 -0.491 0.000 2.429 116 Y HA 0.558 5.108 4.550 0.000 0.000 0.342 116 Y C -1.758 173.807 175.900 -0.558 0.000 1.004 116 Y CA -0.622 57.282 58.100 -0.326 0.000 1.075 116 Y CB 1.171 39.500 38.460 -0.218 0.000 1.214 116 Y HN 0.300 nan 8.280 nan 0.000 0.455 117 Y N 6.056 125.898 120.300 -0.763 0.000 2.433 117 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 117 Y C -1.474 173.991 175.900 -0.726 0.000 1.026 117 Y CA -1.160 56.591 58.100 -0.582 0.000 1.037 117 Y CB 1.889 40.242 38.460 -0.179 0.000 1.245 117 Y HN 0.683 nan 8.280 nan 0.000 0.443 118 L N 3.943 124.931 121.223 -0.391 0.000 2.305 118 L HA 0.889 5.229 4.340 0.000 0.000 0.284 118 L C -1.625 175.181 176.870 -0.107 0.000 1.013 118 L CA -0.604 54.088 54.840 -0.247 0.000 0.819 118 L CB 1.251 43.228 42.059 -0.137 0.000 1.227 118 L HN 0.448 nan 8.230 nan 0.000 0.417 119 V N 5.018 124.871 119.914 -0.102 0.000 2.628 119 V HA 0.622 4.742 4.120 0.000 0.000 0.306 119 V C -0.517 175.532 176.094 -0.076 0.000 1.045 119 V CA -0.466 61.784 62.300 -0.084 0.000 0.905 119 V CB 1.833 33.592 31.823 -0.107 0.000 0.997 119 V HN 0.854 nan 8.190 nan 0.000 0.436 120 Q N 2.300 122.062 119.800 -0.062 0.000 2.280 120 Q HA 0.312 4.652 4.340 0.000 0.000 0.259 120 Q C -0.921 175.050 176.000 -0.049 0.000 0.964 120 Q CA -0.595 55.176 55.803 -0.054 0.000 0.844 120 Q CB 1.990 30.702 28.738 -0.043 0.000 1.334 120 Q HN 0.925 nan 8.270 nan 0.000 0.423 121 D N 1.238 121.607 120.400 -0.051 0.000 3.076 121 D HA -0.220 4.420 4.640 0.000 0.000 0.218 121 D C 0.630 176.899 176.300 -0.051 0.000 1.156 121 D CA 1.256 55.228 54.000 -0.046 0.000 0.921 121 D CB -0.994 39.784 40.800 -0.036 0.000 1.113 121 D HN 1.114 nan 8.370 nan 0.000 0.418 122 G N -0.325 108.438 108.800 -0.063 0.000 2.141 122 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 122 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 122 G C 0.011 174.873 174.900 -0.063 0.000 0.982 122 G CA 0.289 45.347 45.100 -0.069 0.000 0.662 122 G HN 0.351 nan 8.290 nan 0.000 0.527 123 Q N -0.499 119.269 119.800 -0.054 0.000 2.312 123 Q HA 0.540 4.880 4.340 0.000 0.000 0.263 123 Q C 0.167 176.144 176.000 -0.037 0.000 0.995 123 Q CA -0.882 54.896 55.803 -0.041 0.000 0.853 123 Q CB 2.403 31.123 28.738 -0.030 0.000 1.300 123 Q HN 0.489 nan 8.270 nan 0.000 0.448 124 L N 2.970 124.180 121.223 -0.023 0.000 2.456 124 L HA 0.050 4.390 4.340 0.000 0.000 0.277 124 L C 0.264 177.140 176.870 0.010 0.000 1.124 124 L CA -0.009 54.834 54.840 0.003 0.000 0.880 124 L CB 0.338 42.421 42.059 0.040 0.000 1.192 124 L HN 0.461 nan 8.230 nan 0.000 0.463 125 V N 5.032 124.946 119.914 -0.000 0.000 2.581 125 V HA 0.231 4.351 4.120 0.000 0.000 0.240 125 V C 1.172 177.276 176.094 0.015 0.000 1.054 125 V CA 0.725 63.026 62.300 0.002 0.000 1.076 125 V CB -0.181 31.637 31.823 -0.010 0.000 0.748 125 V HN 0.734 nan 8.190 nan 0.000 0.474 126 R N 0.675 121.182 120.500 0.012 0.000 2.837 126 R HA 0.520 4.860 4.340 0.000 0.000 0.271 126 R C -1.695 174.597 176.300 -0.014 0.000 0.993 126 R CA -0.536 55.582 56.100 0.030 0.000 0.931 126 R CB 2.223 32.575 30.300 0.085 0.000 1.206 126 R HN 0.458 nan 8.270 nan 0.000 0.474 127 D N 1.078 121.461 120.400 -0.029 0.000 2.937 127 D HA 0.165 4.805 4.640 0.000 0.000 0.215 127 D C -1.123 175.025 176.300 -0.253 0.000 1.274 127 D CA -0.598 53.269 54.000 -0.223 0.000 0.869 127 D CB 1.962 42.615 40.800 -0.244 0.000 1.675 127 D HN 0.348 nan 8.370 nan 0.000 0.538 128 Q N 0.600 120.184 119.800 -0.360 0.000 2.433 128 Q HA 0.424 4.764 4.340 0.000 0.000 0.279 128 Q C -1.024 174.551 176.000 -0.708 0.000 1.105 128 Q CA -0.887 54.697 55.803 -0.366 0.000 0.815 128 Q CB 2.688 31.326 28.738 -0.168 0.000 1.403 128 Q HN 0.466 nan 8.270 nan 0.000 0.435 129 H N 0.446 119.473 119.070 -0.072 0.000 2.924 129 H HA 0.390 4.946 4.556 0.000 0.000 0.333 129 H C -0.550 174.759 175.328 -0.032 0.000 0.979 129 H CA -0.162 55.855 56.048 -0.051 0.000 1.326 129 H CB 2.109 31.855 29.762 -0.026 0.000 1.600 129 H HN 0.681 nan 8.280 nan 0.000 0.520 130 T N 1.241 115.829 114.554 0.057 0.000 2.597 130 T HA 0.688 5.038 4.350 0.000 0.000 0.247 130 T C -0.243 174.478 174.700 0.035 0.000 0.894 130 T CA 0.275 62.386 62.100 0.017 0.000 1.250 130 T CB 1.399 70.205 68.868 -0.102 0.000 1.600 130 T HN 0.981 nan 8.240 nan 0.000 0.456 131 G N 0.217 109.016 108.800 -0.002 0.000 2.408 131 G HA2 0.015 3.975 3.960 0.000 0.000 0.682 131 G HA3 0.015 3.975 3.960 0.000 0.000 0.682 131 G C -0.008 174.866 174.900 -0.044 0.000 1.303 131 G CA 0.309 45.386 45.100 -0.039 0.000 0.966 131 G HN 0.663 nan 8.290 nan 0.000 0.560 132 E N -0.541 119.597 120.200 -0.104 0.000 2.358 132 E HA 0.056 4.406 4.350 0.000 0.000 0.195 132 E C 2.020 178.552 176.600 -0.114 0.000 1.010 132 E CA 0.911 57.267 56.400 -0.074 0.000 0.856 132 E CB 0.047 29.699 29.700 -0.079 0.000 0.795 132 E HN 0.269 nan 8.360 nan 0.000 0.504 133 S N 0.143 115.697 115.700 -0.244 0.000 2.605 133 S HA 0.159 4.629 4.470 0.000 0.000 0.217 133 S C 0.267 174.825 174.600 -0.071 0.000 0.958 133 S CA 0.097 58.160 58.200 -0.228 0.000 0.919 133 S CB 0.242 63.138 63.200 -0.506 0.000 0.780 133 S HN 0.095 nan 8.310 nan 0.000 0.507 134 R N 0.791 121.276 120.500 -0.025 0.000 2.888 134 R HA 0.431 4.771 4.340 0.000 0.000 0.264 134 R C -3.082 173.252 176.300 0.058 0.000 1.045 134 R CA -2.279 53.852 56.100 0.051 0.000 0.962 134 R CB 0.473 30.829 30.300 0.094 0.000 1.210 134 R HN -0.055 nan 8.270 nan 0.000 0.479 135 P HA -0.065 nan 4.420 nan 0.000 0.266 135 P C -0.650 176.725 177.300 0.125 0.000 1.195 135 P CA 0.135 63.287 63.100 0.087 0.000 0.768 135 P CB 0.276 32.013 31.700 0.062 0.000 0.838 136 F N 2.511 122.452 119.950 -0.016 0.000 2.485 136 F HA 0.044 4.571 4.527 0.000 0.000 0.327 136 F C 1.212 177.003 175.800 -0.016 0.000 1.203 136 F CA -0.120 57.869 58.000 -0.018 0.000 1.295 136 F CB 0.380 39.366 39.000 -0.023 0.000 1.191 136 F HN 0.368 nan 8.300 nan 0.000 0.588 137 Q N 2.289 121.668 119.800 -0.702 0.000 2.432 137 Q HA 0.097 4.437 4.340 0.000 0.000 0.264 137 Q C -0.559 175.309 176.000 -0.220 0.000 1.035 137 Q CA -0.483 55.059 55.803 -0.435 0.000 0.908 137 Q CB 0.187 28.614 28.738 -0.517 0.000 1.280 137 Q HN 0.597 nan 8.270 nan 0.000 0.455 138 E N 1.387 121.520 120.200 -0.112 0.000 2.481 138 E HA 0.005 4.355 4.350 0.000 0.000 0.263 138 E C -0.442 176.136 176.600 -0.037 0.000 0.992 138 E CA 0.279 56.653 56.400 -0.043 0.000 0.938 138 E CB 0.537 30.218 29.700 -0.032 0.000 0.933 138 E HN 0.331 nan 8.360 nan 0.000 0.453 139 R N 2.287 122.793 120.500 0.011 0.000 2.725 139 R HA 0.228 4.568 4.340 0.000 0.000 0.277 139 R C -1.972 174.336 176.300 0.014 0.000 0.987 139 R CA -1.914 54.201 56.100 0.025 0.000 0.901 139 R CB 0.744 31.093 30.300 0.082 0.000 1.207 139 R HN 0.340 nan 8.270 nan 0.000 0.463 140 P HA 0.114 nan 4.420 nan 0.000 0.226 140 P C -0.173 177.123 177.300 -0.006 0.000 1.153 140 P CA 0.874 63.978 63.100 0.006 0.000 0.777 140 P CB 0.453 32.162 31.700 0.016 0.000 0.794 141 L N -1.821 119.397 121.223 -0.008 0.000 2.415 141 L HA 0.477 4.817 4.340 0.000 0.000 0.256 141 L C -2.721 174.135 176.870 -0.023 0.000 1.010 141 L CA -2.791 52.036 54.840 -0.022 0.000 0.826 141 L CB 1.987 44.033 42.059 -0.021 0.000 1.405 141 L HN -0.439 nan 8.230 nan 0.000 0.410 142 P HA 0.032 nan 4.420 nan 0.000 0.267 142 P C 0.508 177.764 177.300 -0.074 0.000 1.205 142 P CA -0.107 62.959 63.100 -0.057 0.000 0.765 142 P CB 0.834 32.484 31.700 -0.084 0.000 0.828 143 S N 3.426 119.085 115.700 -0.068 0.000 2.442 143 S HA -0.131 4.339 4.470 0.000 0.000 0.236 143 S C 1.214 175.702 174.600 -0.187 0.000 1.007 143 S CA 0.732 58.870 58.200 -0.102 0.000 0.965 143 S CB -0.378 62.745 63.200 -0.129 0.000 0.773 143 S HN 0.303 nan 8.310 nan 0.000 0.504 144 R N 1.808 122.177 120.500 -0.219 0.000 2.388 144 R HA 0.383 4.723 4.340 0.000 0.000 0.247 144 R C 0.134 176.175 176.300 -0.433 0.000 0.931 144 R CA -0.051 55.866 56.100 -0.306 0.000 1.082 144 R CB -0.600 29.539 30.300 -0.267 0.000 1.135 144 R HN 0.364 nan 8.270 nan 0.000 0.525 145 S N 0.966 116.491 115.700 -0.291 0.000 2.560 145 S HA 0.051 4.521 4.470 0.000 0.000 0.276 145 S C -0.121 174.216 174.600 -0.438 0.000 1.350 145 S CA 0.285 58.330 58.200 -0.258 0.000 1.024 145 S CB 0.225 63.369 63.200 -0.094 0.000 0.864 145 S HN 0.151 nan 8.310 nan 0.000 0.536 146 Y N 0.447 120.713 120.300 -0.056 0.000 2.342 146 Y HA 0.585 5.135 4.550 0.000 0.000 0.334 146 Y C 0.149 175.825 175.900 -0.372 0.000 1.067 146 Y CA -0.702 57.256 58.100 -0.235 0.000 1.128 146 Y CB 0.679 39.048 38.460 -0.151 0.000 1.200 146 Y HN 0.353 nan 8.280 nan 0.000 0.464 147 L N 3.805 124.743 121.223 -0.476 0.000 2.362 147 L HA 0.608 4.948 4.340 0.000 0.000 0.271 147 L C -1.434 174.975 176.870 -0.768 0.000 1.002 147 L CA -0.660 53.933 54.840 -0.411 0.000 0.818 147 L CB 1.563 43.492 42.059 -0.216 0.000 1.298 147 L HN 0.477 nan 8.230 nan 0.000 0.420 148 F N 0.550 120.527 119.950 0.044 0.000 2.579 148 F HA 0.298 4.825 4.527 0.000 0.000 0.325 148 F C 0.400 176.207 175.800 0.013 0.000 1.162 148 F CA -0.593 57.421 58.000 0.024 0.000 0.946 148 F CB 2.048 41.059 39.000 0.018 0.000 1.211 148 F HN 0.256 nan 8.300 nan 0.000 0.447 149 S N 3.946 119.733 115.700 0.145 0.000 2.516 149 S HA 0.474 4.944 4.470 0.000 0.000 0.282 149 S C -0.324 174.331 174.600 0.092 0.000 1.286 149 S CA -0.424 57.826 58.200 0.083 0.000 1.066 149 S CB 0.010 63.237 63.200 0.044 0.000 0.884 149 S HN 0.480 nan 8.310 nan 0.000 0.491 150 L N 7.297 128.561 121.223 0.068 0.000 2.275 150 L HA 0.454 4.794 4.340 0.000 0.000 0.288 150 L C -1.656 175.233 176.870 0.032 0.000 1.046 150 L CA -1.867 53.003 54.840 0.049 0.000 0.805 150 L CB 0.639 42.725 42.059 0.044 0.000 1.193 150 L HN 0.498 nan 8.230 nan 0.000 0.426 151 P HA 0.124 nan 4.420 nan 0.000 0.276 151 P C -0.611 176.698 177.300 0.014 0.000 1.230 151 P CA -0.322 62.789 63.100 0.018 0.000 0.776 151 P CB 1.433 33.142 31.700 0.015 0.000 0.888 152 V N 3.992 123.914 119.914 0.012 0.000 2.322 152 V HA 0.121 4.241 4.120 0.000 0.000 0.258 152 V C 0.586 176.685 176.094 0.008 0.000 1.074 152 V CA 0.232 62.538 62.300 0.010 0.000 0.909 152 V CB 0.052 31.881 31.823 0.010 0.000 1.090 152 V HN 0.778 nan 8.190 nan 0.000 0.486 153 D N 2.307 122.712 120.400 0.008 0.000 2.672 153 D HA 0.216 4.856 4.640 0.000 0.000 0.287 153 D C 1.170 177.473 176.300 0.005 0.000 1.559 153 D CA 0.303 54.307 54.000 0.006 0.000 0.796 153 D CB 0.158 40.962 40.800 0.006 0.000 1.181 153 D HN 0.633 nan 8.370 nan 0.000 0.458 154 G N 0.359 109.162 108.800 0.006 0.000 2.189 154 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 154 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 154 G C 0.112 175.015 174.900 0.004 0.000 0.975 154 G CA 0.495 45.598 45.100 0.005 0.000 0.644 154 G HN 0.398 nan 8.290 nan 0.000 0.537 155 K N 0.690 121.093 120.400 0.005 0.000 2.203 155 K HA 0.557 4.877 4.320 0.000 0.000 0.251 155 K C -1.737 174.866 176.600 0.004 0.000 0.944 155 K CA -1.554 54.735 56.287 0.004 0.000 0.829 155 K CB 1.345 33.847 32.500 0.004 0.000 1.125 155 K HN 0.065 nan 8.250 nan 0.000 0.430 159 L N 1.728 122.737 121.223 -0.358 0.000 2.388 159 L HA 0.771 5.111 4.340 0.000 0.000 0.264 159 L C -1.512 175.000 176.870 -0.596 0.000 0.998 159 L CA -1.047 53.605 54.840 -0.313 0.000 0.817 159 L CB 1.780 43.699 42.059 -0.234 0.000 1.338 159 L HN 0.640 nan 8.230 nan 0.000 0.414 160 Y N 0.856 121.055 120.300 -0.170 0.000 2.477 160 Y HA 0.723 5.273 4.550 0.000 0.000 0.347 160 Y C -0.486 175.279 175.900 -0.225 0.000 0.981 160 Y CA -0.951 57.046 58.100 -0.172 0.000 1.033 160 Y CB 2.589 40.970 38.460 -0.131 0.000 1.245 160 Y HN 0.122 nan 8.280 nan 0.000 0.455 161 V N 3.561 123.423 119.914 -0.085 0.000 2.612 161 V HA 0.499 4.619 4.120 0.000 0.000 0.301 161 V C -0.463 175.564 176.094 -0.111 0.000 1.059 161 V CA -1.041 61.163 62.300 -0.161 0.000 0.886 161 V CB 1.816 33.485 31.823 -0.257 0.000 1.007 161 V HN 0.794 nan 8.190 nan 0.000 0.426 165 S N 0.845 116.561 115.700 0.027 0.000 2.615 165 S HA 0.549 5.019 4.470 0.000 0.000 0.269 165 S C -0.139 174.460 174.600 -0.002 0.000 1.161 165 S CA -0.413 57.816 58.200 0.048 0.000 0.817 165 S CB 1.180 64.445 63.200 0.108 0.000 1.131 165 S HN 0.835 nan 8.310 nan 0.000 0.467 166 N N 0.547 119.206 118.700 -0.067 0.000 2.294 166 N HA 0.168 4.908 4.740 0.000 0.000 0.186 166 N C 0.038 175.408 175.510 -0.235 0.000 1.107 166 N CA 0.288 53.241 53.050 -0.161 0.000 0.884 166 N CB -0.553 37.809 38.487 -0.208 0.000 1.030 166 N HN 0.597 nan 8.380 nan 0.000 0.482 167 H N 0.840 119.925 119.070 0.025 0.000 2.544 167 H HA 0.409 4.965 4.556 0.000 0.000 0.365 167 H C -1.968 173.378 175.328 0.029 0.000 1.268 167 H CA -1.467 54.598 56.048 0.029 0.000 1.400 167 H CB -0.226 29.559 29.762 0.039 0.000 1.538 167 H HN 0.065 nan 8.280 nan 0.000 0.597 168 P HA -0.073 nan 4.420 nan 0.000 0.264 168 P C -0.113 177.242 177.300 0.091 0.000 1.183 168 P CA 0.391 63.549 63.100 0.097 0.000 0.763 168 P CB 0.714 32.465 31.700 0.086 0.000 0.807 172 W N 1.301 122.713 121.300 0.186 0.000 2.627 172 W HA 0.737 5.397 4.660 0.000 0.000 0.339 172 W C -0.852 175.734 176.519 0.113 0.000 1.058 172 W CA -0.340 56.971 57.345 -0.057 0.000 1.223 172 W CB 2.045 31.475 29.460 -0.050 0.000 1.389 172 W HN 0.826 nan 8.180 nan 0.000 0.541 173 F N 0.331 120.423 119.950 0.236 0.000 2.725 173 F HA 0.606 5.134 4.527 0.000 0.000 0.309 173 F C -1.275 174.596 175.800 0.118 0.000 1.132 173 F CA -1.046 57.052 58.000 0.163 0.000 0.957 173 F CB 1.433 40.505 39.000 0.120 0.000 1.286 173 F HN 0.098 nan 8.300 nan 0.000 0.440 174 D N 0.008 120.586 120.400 0.297 0.000 2.738 174 D HA 0.161 4.801 4.640 0.000 0.000 0.308 174 D C -2.075 174.326 176.300 0.169 0.000 1.311 174 D CA -0.413 53.701 54.000 0.190 0.000 0.799 174 D CB 2.491 43.347 40.800 0.093 0.000 1.332 174 D HN 0.821 nan 8.370 nan 0.000 0.441 175 Q N 1.239 121.110 119.800 0.118 0.000 2.290 175 Q HA 0.618 4.958 4.340 0.000 0.000 0.259 175 Q C -0.573 175.470 176.000 0.071 0.000 0.941 175 Q CA -0.588 55.271 55.803 0.093 0.000 0.912 175 Q CB 0.992 29.773 28.738 0.071 0.000 1.244 175 Q HN 0.519 nan 8.270 nan 0.000 0.441 176 I N 0.255 120.864 120.570 0.065 0.000 2.934 176 I HA 0.613 4.783 4.170 0.000 0.000 0.306 176 I C -0.993 175.147 176.117 0.038 0.000 1.110 176 I CA -1.097 60.232 61.300 0.048 0.000 1.019 176 I CB 2.149 40.176 38.000 0.045 0.000 1.227 176 I HN 0.532 nan 8.210 nan 0.000 0.434 177 D N 2.184 122.603 120.400 0.031 0.000 2.569 177 D HA 0.284 4.924 4.640 0.000 0.000 0.266 177 D C 0.554 176.867 176.300 0.021 0.000 1.164 177 D CA -0.438 53.578 54.000 0.026 0.000 1.071 177 D CB 0.682 41.498 40.800 0.027 0.000 1.183 177 D HN 0.672 nan 8.370 nan 0.000 0.613 178 E N -0.050 120.163 120.200 0.021 0.000 2.048 178 E HA -0.224 4.127 4.350 0.000 0.000 0.202 178 E C 2.016 178.637 176.600 0.035 0.000 1.021 178 E CA 2.634 59.047 56.400 0.021 0.000 0.825 178 E CB -0.582 29.137 29.700 0.033 0.000 0.756 178 E HN 0.549 nan 8.360 nan 0.000 0.454 179 A N 0.576 123.423 122.820 0.046 0.000 1.917 179 A HA -0.150 4.170 4.320 0.000 0.000 0.219 179 A C 2.454 180.066 177.584 0.047 0.000 1.182 179 A CA 1.933 54.004 52.037 0.057 0.000 0.633 179 A CB -1.300 17.730 19.000 0.049 0.000 0.819 179 A HN 0.378 nan 8.150 nan 0.000 0.448 180 G N -1.231 107.589 108.800 0.034 0.000 2.534 180 G HA2 0.058 4.018 3.960 0.000 0.000 0.217 180 G HA3 0.058 4.018 3.960 0.000 0.000 0.217 180 G C 1.309 176.220 174.900 0.018 0.000 1.128 180 G CA 0.969 46.086 45.100 0.028 0.000 0.784 180 G HN 0.433 nan 8.290 nan 0.000 0.542 181 L N 0.125 121.354 121.223 0.009 0.000 2.307 181 L HA 0.291 4.631 4.340 0.000 0.000 0.211 181 L C 2.454 179.306 176.870 -0.030 0.000 1.099 181 L CA 1.081 55.910 54.840 -0.018 0.000 0.816 181 L CB 0.226 42.263 42.059 -0.036 0.000 0.952 181 L HN 0.043 nan 8.230 nan 0.000 0.455 182 V N -0.737 119.182 119.914 0.008 0.000 3.263 182 V HA 0.480 4.600 4.120 0.000 0.000 0.248 182 V C 1.104 177.266 176.094 0.115 0.000 1.145 182 V CA 0.553 62.880 62.300 0.046 0.000 1.107 182 V CB -0.544 31.368 31.823 0.149 0.000 0.797 182 V HN 0.578 nan 8.190 nan 0.000 0.467 183 G N 1.603 110.455 108.800 0.085 0.000 2.795 183 G HA2 -0.106 3.854 3.960 0.000 0.000 0.664 183 G HA3 -0.106 3.854 3.960 0.000 0.000 0.664 183 G C -0.584 174.376 174.900 0.101 0.000 1.381 183 G CA -0.268 44.883 45.100 0.084 0.000 0.853 183 G HN 0.610 nan 8.290 nan 0.000 0.545 184 L N -2.146 119.120 121.223 0.070 0.000 2.314 184 L HA 0.809 5.149 4.340 0.000 0.000 0.275 184 L C 0.798 177.694 176.870 0.043 0.000 1.068 184 L CA 0.684 55.559 54.840 0.057 0.000 0.894 184 L CB -1.007 41.075 42.059 0.037 0.000 1.275 184 L HN 2.727 nan 8.230 nan 0.000 0.432 185 E N 0.000 120.226 120.200 0.043 0.000 2.725 185 E HA 0.000 4.350 4.350 0.000 0.000 0.291 185 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 185 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440