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 3jyb_1_A 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 0.000 176.096 176.000 0.161 0.000 1.003 48 Q CA 0.000 55.899 55.803 0.160 0.000 1.022 48 Q CB 0.000 28.803 28.738 0.109 0.000 1.108 49 N N -0.461 118.358 118.700 0.199 0.000 2.336 49 N HA -0.016 4.724 4.740 -0.000 0.000 0.189 49 N C -0.432 175.062 175.510 -0.027 0.000 1.113 49 N CA 0.151 53.238 53.050 0.061 0.000 0.858 49 N CB 0.142 38.631 38.487 0.003 0.000 0.970 49 N HN 0.109 nan 8.380 nan 0.000 0.471 50 W N 1.923 123.270 121.300 0.077 0.000 2.278 50 W HA 0.509 5.169 4.660 0.000 0.000 0.317 50 W C 0.260 176.865 176.519 0.143 0.000 1.030 50 W CA -0.617 56.800 57.345 0.120 0.000 1.334 50 W CB 0.934 30.523 29.460 0.213 0.000 1.215 50 W HN -0.302 nan 8.180 nan 0.000 0.405 51 R N 2.257 122.904 120.500 0.246 0.000 2.854 51 R HA 0.820 5.160 4.340 -0.000 0.000 0.271 51 R C -1.560 174.976 176.300 0.394 0.000 0.994 51 R CA -1.521 54.746 56.100 0.278 0.000 0.945 51 R CB 2.544 32.961 30.300 0.196 0.000 1.194 51 R HN 0.340 nan 8.270 nan 0.000 0.476 52 L N 1.624 123.110 121.223 0.439 0.000 2.388 52 L HA 0.569 4.909 4.340 -0.000 0.000 0.264 52 L C -1.858 175.116 176.870 0.173 0.000 0.998 52 L CA -0.852 54.218 54.840 0.383 0.000 0.817 52 L CB 2.214 44.446 42.059 0.288 0.000 1.338 52 L HN 0.485 nan 8.230 nan 0.000 0.414 53 L N 3.457 124.653 121.223 -0.045 0.000 2.438 53 L HA 0.586 4.926 4.340 -0.000 0.000 0.270 53 L C -1.002 175.759 176.870 -0.182 0.000 0.972 53 L CA -0.258 54.362 54.840 -0.368 0.000 0.831 53 L CB 1.696 43.092 42.059 -1.105 0.000 1.273 53 L HN 0.535 nan 8.230 nan 0.000 0.405 54 R N 2.849 123.222 120.500 -0.211 0.000 2.216 54 R HA 0.285 4.625 4.340 -0.000 0.000 0.332 54 R C -0.967 175.233 176.300 -0.167 0.000 1.056 54 R CA -0.516 55.440 56.100 -0.241 0.000 0.901 54 R CB 0.615 30.705 30.300 -0.350 0.000 1.039 54 R HN 0.530 nan 8.270 nan 0.000 0.456 55 D N 2.761 123.117 120.400 -0.073 0.000 2.485 55 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 55 D C 0.543 176.806 176.300 -0.061 0.000 1.112 55 D CA -0.188 53.791 54.000 -0.035 0.000 0.911 55 D CB 0.844 41.715 40.800 0.117 0.000 1.019 55 D HN 0.360 nan 8.370 nan 0.000 0.516 56 E N 1.223 121.367 120.200 -0.094 0.000 2.338 56 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 56 E C 1.685 178.248 176.600 -0.061 0.000 1.007 56 E CA 0.465 56.810 56.400 -0.090 0.000 0.849 56 E CB 0.113 29.756 29.700 -0.096 0.000 0.774 56 E HN 0.576 nan 8.360 nan 0.000 0.506 57 S N 0.128 115.798 115.700 -0.050 0.000 2.436 57 S HA 0.098 4.568 4.470 -0.000 0.000 0.228 57 S C 1.613 176.199 174.600 -0.024 0.000 1.014 57 S CA 0.938 59.115 58.200 -0.038 0.000 0.950 57 S CB 0.130 63.306 63.200 -0.041 0.000 0.784 57 S HN 0.241 nan 8.310 nan 0.000 0.504 58 A N -0.261 122.555 122.820 -0.007 0.000 3.153 58 A HA -0.212 4.107 4.320 -0.000 0.000 0.265 58 A C 1.463 179.063 177.584 0.028 0.000 1.212 58 A CA 1.431 53.475 52.037 0.011 0.000 1.018 58 A CB -2.119 16.869 19.000 -0.020 0.000 1.130 58 A HN 0.578 nan 8.150 nan 0.000 0.873 59 Q N -1.498 118.315 119.800 0.021 0.000 2.391 59 Q HA 0.271 4.611 4.340 -0.000 0.000 0.211 59 Q C 0.451 176.468 176.000 0.028 0.000 0.908 59 Q CA 0.280 56.089 55.803 0.010 0.000 0.920 59 Q CB -0.081 28.646 28.738 -0.018 0.000 1.056 59 Q HN 0.651 nan 8.270 nan 0.000 0.523 60 L N 1.978 123.229 121.223 0.048 0.000 2.499 60 L HA -0.014 4.326 4.340 -0.000 0.000 0.273 60 L C 0.771 177.710 176.870 0.115 0.000 1.195 60 L CA 0.991 55.830 54.840 -0.002 0.000 0.882 60 L CB 0.056 42.039 42.059 -0.127 0.000 1.133 60 L HN -0.061 nan 8.230 nan 0.000 0.483 61 R N 1.763 122.255 120.500 -0.014 0.000 2.700 61 R HA 0.256 4.596 4.340 -0.000 0.000 0.253 61 R C 1.159 177.330 176.300 -0.215 0.000 1.091 61 R CA -0.998 55.120 56.100 0.031 0.000 1.104 61 R CB 1.010 31.303 30.300 -0.011 0.000 1.202 61 R HN 0.487 nan 8.270 nan 0.000 0.532 62 I N 1.836 122.260 120.570 -0.243 0.000 2.151 62 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 62 I C 1.998 177.801 176.117 -0.523 0.000 1.080 62 I CA 2.060 63.001 61.300 -0.598 0.000 1.339 62 I CB -0.448 36.978 38.000 -0.956 0.000 1.039 62 I HN 0.792 nan 8.210 nan 0.000 0.409 63 A N -0.145 122.475 122.820 -0.333 0.000 1.940 63 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 63 A C 2.014 179.436 177.584 -0.270 0.000 1.176 63 A CA 2.127 54.007 52.037 -0.262 0.000 0.631 63 A CB -0.921 17.980 19.000 -0.166 0.000 0.814 63 A HN 0.556 nan 8.150 nan 0.000 0.446 64 D N -0.314 119.921 120.400 -0.275 0.000 2.117 64 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 64 D C 2.060 178.151 176.300 -0.347 0.000 0.982 64 D CA 1.381 55.223 54.000 -0.264 0.000 0.828 64 D CB -0.418 40.246 40.800 -0.227 0.000 0.967 64 D HN 0.237 nan 8.370 nan 0.000 0.464 65 V N 1.381 120.975 119.914 -0.533 0.000 2.358 65 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 65 V C 2.589 178.447 176.094 -0.393 0.000 1.047 65 V CA 1.023 62.955 62.300 -0.613 0.000 1.035 65 V CB -0.392 30.734 31.823 -1.163 0.000 0.658 65 V HN 0.175 nan 8.190 nan 0.000 0.452 66 L N -0.289 120.658 121.223 -0.459 0.000 2.353 66 L HA -0.158 4.181 4.340 -0.000 0.000 0.220 66 L C 2.428 179.188 176.870 -0.183 0.000 1.133 66 L CA 0.933 55.573 54.840 -0.335 0.000 0.798 66 L CB -0.442 41.408 42.059 -0.348 0.000 0.922 66 L HN 0.358 nan 8.230 nan 0.000 0.445 67 Q N -0.092 119.600 119.800 -0.180 0.000 2.424 67 Q HA 0.019 4.359 4.340 -0.000 0.000 0.204 67 Q C 1.125 177.068 176.000 -0.095 0.000 0.933 67 Q CA 0.735 56.464 55.803 -0.124 0.000 0.929 67 Q CB 0.294 28.955 28.738 -0.129 0.000 1.037 67 Q HN 0.457 nan 8.270 nan 0.000 0.511 68 R N -0.276 120.168 120.500 -0.094 0.000 2.662 68 R HA 0.220 4.560 4.340 -0.000 0.000 0.396 68 R C 1.246 177.584 176.300 0.063 0.000 1.096 68 R CA -0.130 55.930 56.100 -0.067 0.000 1.081 68 R CB 0.530 30.734 30.300 -0.161 0.000 1.382 68 R HN 0.014 nan 8.270 nan 0.000 0.580 69 K N 1.361 121.832 120.400 0.117 0.000 2.160 69 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 69 K C 1.691 178.437 176.600 0.244 0.000 1.047 69 K CA 1.567 58.000 56.287 0.243 0.000 0.930 69 K CB 0.175 32.726 32.500 0.086 0.000 0.720 69 K HN 0.267 nan 8.250 nan 0.000 0.450 70 E N 1.151 121.419 120.200 0.113 0.000 2.418 70 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 70 E C 1.257 177.898 176.600 0.069 0.000 1.026 70 E CA 1.148 57.594 56.400 0.077 0.000 0.862 70 E CB -0.100 29.618 29.700 0.030 0.000 0.799 70 E HN 0.434 nan 8.360 nan 0.000 0.518 71 Q N -0.319 119.506 119.800 0.041 0.000 2.432 71 Q HA 0.120 4.460 4.340 -0.000 0.000 0.205 71 Q C -0.167 175.778 176.000 -0.092 0.000 0.945 71 Q CA -0.013 55.752 55.803 -0.064 0.000 0.924 71 Q CB 0.028 28.665 28.738 -0.169 0.000 1.016 71 Q HN 0.189 nan 8.270 nan 0.000 0.503 72 F N 1.492 121.439 119.950 -0.006 0.000 2.484 72 F HA 0.108 4.635 4.527 -0.000 0.000 0.360 72 F C 0.811 176.631 175.800 0.034 0.000 1.101 72 F CA 0.152 58.165 58.000 0.022 0.000 1.251 72 F CB 0.516 39.534 39.000 0.031 0.000 1.132 72 F HN -0.187 nan 8.300 nan 0.000 0.570 73 R N 3.095 123.725 120.500 0.217 0.000 2.740 73 R HA 0.432 4.772 4.340 -0.000 0.000 0.282 73 R C -2.776 173.640 176.300 0.194 0.000 0.969 73 R CA -2.401 53.796 56.100 0.161 0.000 0.918 73 R CB 1.482 31.844 30.300 0.104 0.000 1.175 73 R HN 0.227 nan 8.270 nan 0.000 0.464 74 P HA 0.136 nan 4.420 nan 0.000 0.268 74 P C -0.257 177.163 177.300 0.200 0.000 1.205 74 P CA -0.103 63.109 63.100 0.187 0.000 0.771 74 P CB 0.503 32.292 31.700 0.148 0.000 0.858 75 L N 2.006 123.380 121.223 0.252 0.000 2.371 75 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 75 L C 1.520 178.493 176.870 0.171 0.000 1.124 75 L CA -0.229 54.757 54.840 0.244 0.000 0.816 75 L CB 0.803 43.070 42.059 0.347 0.000 1.129 75 L HN 0.410 nan 8.230 nan 0.000 0.448 76 A N 3.243 126.139 122.820 0.127 0.000 2.132 76 A HA 0.077 4.397 4.320 -0.000 0.000 0.213 76 A C 0.473 178.086 177.584 0.049 0.000 1.154 76 A CA 0.638 52.723 52.037 0.080 0.000 0.753 76 A CB -0.100 18.938 19.000 0.064 0.000 0.826 76 A HN 0.747 nan 8.150 nan 0.000 0.469 77 K N -1.807 118.621 120.400 0.046 0.000 2.556 77 K HA 0.501 4.821 4.320 -0.000 0.000 0.274 77 K C -1.136 175.432 176.600 -0.054 0.000 0.966 77 K CA -0.919 55.356 56.287 -0.020 0.000 0.865 77 K CB 1.117 33.596 32.500 -0.035 0.000 1.444 77 K HN -0.043 nan 8.250 nan 0.000 0.433 78 R N 1.537 121.916 120.500 -0.201 0.000 4.792 78 R HA 0.143 4.483 4.340 -0.000 0.000 0.205 78 R C -0.654 174.980 176.300 -1.110 0.000 1.875 78 R CA -0.049 55.783 56.100 -0.446 0.000 1.588 78 R CB -0.256 29.738 30.300 -0.511 0.000 1.401 78 R HN 0.783 nan 8.270 nan 0.000 0.834 79 S N -0.258 114.991 115.700 -0.751 0.000 2.615 79 S HA 0.639 5.109 4.470 -0.000 0.000 0.268 79 S C -1.013 173.394 174.600 -0.322 0.000 1.146 79 S CA -1.191 56.501 58.200 -0.847 0.000 0.818 79 S CB 1.335 64.046 63.200 -0.814 0.000 1.111 79 S HN 0.262 nan 8.310 nan 0.000 0.465 80 F N -0.748 118.983 119.950 -0.364 0.000 2.693 80 F HA 0.897 5.423 4.527 -0.000 0.000 0.309 80 F C -1.462 174.019 175.800 -0.532 0.000 1.129 80 F CA -1.318 56.449 58.000 -0.388 0.000 0.948 80 F CB 1.035 39.924 39.000 -0.186 0.000 1.315 80 F HN 0.863 nan 8.300 nan 0.000 0.447 81 I N 1.931 122.272 120.570 -0.380 0.000 2.644 81 I HA 0.721 4.891 4.170 -0.000 0.000 0.291 81 I C -2.251 173.550 176.117 -0.526 0.000 1.180 81 I CA -0.537 60.582 61.300 -0.302 0.000 1.040 81 I CB 1.685 39.536 38.000 -0.249 0.000 1.255 81 I HN 0.605 nan 8.210 nan 0.000 0.422 82 F N 6.471 126.494 119.950 0.123 0.000 2.576 82 F HA 0.665 5.192 4.527 -0.000 0.000 0.313 82 F C -2.273 173.556 175.800 0.049 0.000 1.078 82 F CA -2.259 55.777 58.000 0.060 0.000 0.921 82 F CB 1.309 40.322 39.000 0.022 0.000 1.232 82 F HN 0.247 nan 8.300 nan 0.000 0.459 83 P HA 0.098 nan 4.420 nan 0.000 0.267 83 P C -0.790 176.588 177.300 0.130 0.000 1.201 83 P CA -0.257 62.924 63.100 0.137 0.000 0.775 83 P CB 0.400 32.163 31.700 0.105 0.000 0.854 84 A N 2.220 125.099 122.820 0.098 0.000 2.548 84 A HA 0.427 4.747 4.320 -0.000 0.000 0.247 84 A C 0.589 178.200 177.584 0.045 0.000 1.067 84 A CA 0.929 53.012 52.037 0.075 0.000 0.757 84 A CB -0.934 18.104 19.000 0.063 0.000 0.996 84 A HN 0.615 nan 8.150 nan 0.000 0.504 85 S N 1.810 117.527 115.700 0.028 0.000 2.611 85 S HA 0.730 5.200 4.470 -0.000 0.000 0.268 85 S C -2.769 171.822 174.600 -0.015 0.000 1.156 85 S CA -0.479 57.721 58.200 -0.001 0.000 0.817 85 S CB 1.476 64.667 63.200 -0.014 0.000 1.122 85 S HN 0.395 nan 8.310 nan 0.000 0.466 86 P HA 0.122 nan 4.420 nan 0.000 0.253 86 P C 0.188 177.463 177.300 -0.042 0.000 1.260 86 P CA 0.006 63.089 63.100 -0.028 0.000 0.800 86 P CB -0.399 31.285 31.700 -0.027 0.000 1.162 87 Q N 0.359 120.120 119.800 -0.065 0.000 2.432 87 Q HA 0.381 4.721 4.340 -0.000 0.000 0.264 87 Q C -0.570 175.376 176.000 -0.089 0.000 1.035 87 Q CA -0.469 55.276 55.803 -0.096 0.000 0.908 87 Q CB 0.491 29.126 28.738 -0.172 0.000 1.280 87 Q HN 0.019 nan 8.270 nan 0.000 0.455 88 A N 2.822 125.596 122.820 -0.077 0.000 2.271 88 A HA 0.503 4.823 4.320 -0.000 0.000 0.317 88 A C -0.700 176.809 177.584 -0.125 0.000 1.245 88 A CA -0.838 51.138 52.037 -0.102 0.000 0.857 88 A CB 1.246 20.212 19.000 -0.056 0.000 1.175 88 A HN 0.569 nan 8.150 nan 0.000 0.512 89 V N 2.785 122.573 119.914 -0.211 0.000 2.406 89 V HA 0.260 4.380 4.120 -0.000 0.000 0.272 89 V C -0.770 175.230 176.094 -0.157 0.000 1.043 89 V CA -0.100 62.060 62.300 -0.233 0.000 0.915 89 V CB 0.474 32.026 31.823 -0.452 0.000 0.988 89 V HN 0.875 nan 8.190 nan 0.000 0.466 90 W N 5.178 126.446 121.300 -0.053 0.000 2.478 90 W HA 0.651 5.311 4.660 -0.000 0.000 0.318 90 W C -0.385 176.277 176.519 0.240 0.000 1.062 90 W CA -0.574 56.846 57.345 0.125 0.000 1.210 90 W CB 1.587 31.169 29.460 0.203 0.000 1.325 90 W HN 0.375 nan 8.180 nan 0.000 0.496 91 L N 3.808 125.266 121.223 0.392 0.000 2.295 91 L HA 0.454 4.793 4.340 -0.000 0.000 0.285 91 L C -0.383 176.545 176.870 0.096 0.000 1.035 91 L CA -0.519 54.452 54.840 0.218 0.000 0.806 91 L CB 1.299 43.314 42.059 -0.073 0.000 1.214 91 L HN 0.472 nan 8.230 nan 0.000 0.426 92 Q N 4.255 123.970 119.800 -0.142 0.000 2.325 92 Q HA 0.603 4.943 4.340 -0.000 0.000 0.270 92 Q C -2.005 173.668 176.000 -0.544 0.000 1.020 92 Q CA -0.717 54.678 55.803 -0.680 0.000 0.785 92 Q CB 1.891 29.842 28.738 -1.312 0.000 1.259 92 Q HN 0.603 nan 8.270 nan 0.000 0.452 93 V N 4.300 123.822 119.914 -0.654 0.000 2.407 93 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 93 V C -0.675 175.062 176.094 -0.595 0.000 1.018 93 V CA -0.757 61.105 62.300 -0.730 0.000 0.842 93 V CB 1.603 32.811 31.823 -1.026 0.000 0.996 93 V HN 0.782 nan 8.190 nan 0.000 0.426 94 Q N 4.950 124.464 119.800 -0.477 0.000 2.303 94 Q HA 0.726 5.066 4.340 -0.000 0.000 0.257 94 Q C -1.145 174.708 176.000 -0.245 0.000 0.941 94 Q CA -0.236 55.378 55.803 -0.315 0.000 0.931 94 Q CB 2.082 30.686 28.738 -0.223 0.000 1.215 94 Q HN 0.623 nan 8.270 nan 0.000 0.437 95 L N 4.019 125.133 121.223 -0.182 0.000 2.370 95 L HA 0.621 4.961 4.340 -0.000 0.000 0.266 95 L C -2.126 174.710 176.870 -0.057 0.000 1.002 95 L CA -2.199 52.579 54.840 -0.102 0.000 0.818 95 L CB 1.893 43.897 42.059 -0.093 0.000 1.325 95 L HN 0.498 nan 8.230 nan 0.000 0.418 96 P HA 0.191 nan 4.420 nan 0.000 0.277 96 P C -0.719 176.575 177.300 -0.011 0.000 1.276 96 P CA -0.526 62.566 63.100 -0.012 0.000 0.788 96 P CB 0.574 32.278 31.700 0.006 0.000 1.114 97 A N 1.004 123.819 122.820 -0.009 0.000 2.540 97 A HA 0.084 4.404 4.320 -0.000 0.000 0.239 97 A C 0.476 178.059 177.584 -0.002 0.000 1.061 97 A CA 0.164 52.197 52.037 -0.008 0.000 0.758 97 A CB -0.508 18.488 19.000 -0.006 0.000 0.991 97 A HN 0.407 nan 8.150 nan 0.000 0.502 98 Q N 1.093 120.888 119.800 -0.007 0.000 2.235 98 Q HA 0.350 4.690 4.340 -0.000 0.000 0.256 98 Q C 0.057 176.052 176.000 -0.009 0.000 0.951 98 Q CA -0.323 55.476 55.803 -0.005 0.000 0.890 98 Q CB 1.786 30.513 28.738 -0.017 0.000 1.279 98 Q HN 0.812 nan 8.270 nan 0.000 0.444 99 K N -0.228 120.171 120.400 -0.002 0.000 2.367 99 K HA 0.176 4.496 4.320 -0.000 0.000 0.195 99 K C 0.626 177.223 176.600 -0.006 0.000 1.060 99 K CA 0.246 56.532 56.287 -0.001 0.000 1.022 99 K CB 0.988 33.493 32.500 0.008 0.000 0.894 99 K HN 0.470 nan 8.250 nan 0.000 0.540 100 V N -1.268 118.639 119.914 -0.011 0.000 3.078 100 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 100 V C -3.074 172.983 176.094 -0.062 0.000 1.138 100 V CA -3.016 59.276 62.300 -0.014 0.000 1.007 100 V CB 1.685 33.519 31.823 0.017 0.000 1.045 100 V HN -0.179 nan 8.190 nan 0.000 0.432 101 P HA 0.345 nan 4.420 nan 0.000 0.264 101 P C -0.421 176.691 177.300 -0.313 0.000 1.193 101 P CA 0.591 63.526 63.100 -0.275 0.000 0.763 101 P CB 0.497 32.079 31.700 -0.197 0.000 0.810 102 S N 1.761 117.124 115.700 -0.561 0.000 2.596 102 S HA 0.727 5.197 4.470 -0.000 0.000 0.270 102 S C -1.821 172.520 174.600 -0.433 0.000 1.155 102 S CA -0.905 57.150 58.200 -0.243 0.000 0.827 102 S CB 1.479 64.690 63.200 0.019 0.000 1.130 102 S HN 0.411 nan 8.310 nan 0.000 0.467 103 W N 0.641 122.030 121.300 0.148 0.000 3.032 103 W HA 0.489 5.149 4.660 -0.000 0.000 0.335 103 W C -1.173 175.505 176.519 0.264 0.000 1.154 103 W CA -0.939 56.512 57.345 0.177 0.000 1.204 103 W CB 2.063 31.610 29.460 0.144 0.000 1.416 103 W HN 0.715 nan 8.180 nan 0.000 0.521 104 L N 3.031 124.553 121.223 0.498 0.000 2.315 104 L HA 0.265 4.605 4.340 -0.000 0.000 0.283 104 L C -0.563 176.655 176.870 0.579 0.000 1.089 104 L CA 0.077 55.239 54.840 0.536 0.000 0.833 104 L CB 0.041 42.375 42.059 0.460 0.000 1.170 104 L HN 0.391 nan 8.230 nan 0.000 0.442 105 W N 7.819 129.357 121.300 0.397 0.000 2.390 105 W HA 0.709 5.369 4.660 -0.000 0.000 0.312 105 W C -1.358 175.411 176.519 0.417 0.000 1.123 105 W CA -0.902 56.631 57.345 0.313 0.000 1.202 105 W CB 0.725 30.311 29.460 0.210 0.000 1.251 105 W HN 0.412 nan 8.180 nan 0.000 0.511 106 I N 7.804 128.170 120.570 -0.340 0.000 2.478 106 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 106 I C -1.299 174.575 176.117 -0.405 0.000 1.042 106 I CA -1.006 60.064 61.300 -0.384 0.000 1.067 106 I CB 1.431 39.503 38.000 0.120 0.000 1.233 106 I HN 0.290 nan 8.210 nan 0.000 0.431 107 F N 6.863 126.384 119.950 -0.714 0.000 2.332 107 F HA 0.703 5.230 4.527 -0.000 0.000 0.368 107 F C -0.038 175.817 175.800 0.091 0.000 1.110 107 F CA -1.009 56.912 58.000 -0.132 0.000 1.087 107 F CB 1.122 40.172 39.000 0.082 0.000 1.235 107 F HN 0.463 nan 8.300 nan 0.000 0.470 108 A N 8.345 131.066 122.820 -0.164 0.000 3.105 108 A HA 0.492 4.812 4.320 -0.000 0.000 0.336 108 A C -2.794 174.654 177.584 -0.228 0.000 1.042 108 A CA -1.381 50.558 52.037 -0.162 0.000 0.851 108 A CB -0.501 18.515 19.000 0.028 0.000 1.068 108 A HN 0.445 nan 8.150 nan 0.000 0.477 109 P HA 0.130 nan 4.420 nan 0.000 0.267 109 P C 0.189 177.414 177.300 -0.125 0.000 1.205 109 P CA 0.245 63.139 63.100 -0.343 0.000 0.765 109 P CB 0.497 31.956 31.700 -0.402 0.000 0.828 110 R N -1.118 119.348 120.500 -0.055 0.000 3.963 110 R HA -0.104 4.236 4.340 -0.000 0.000 0.394 110 R C -0.214 176.149 176.300 0.106 0.000 1.131 110 R CA 0.282 56.394 56.100 0.020 0.000 1.059 110 R CB -2.730 27.540 30.300 -0.051 0.000 1.614 110 R HN 0.336 nan 8.270 nan 0.000 0.546 111 V N 2.022 121.974 119.914 0.065 0.000 2.521 111 V HA -0.030 4.090 4.120 -0.000 0.000 0.286 111 V C 1.780 177.892 176.094 0.031 0.000 1.034 111 V CA 0.595 62.937 62.300 0.070 0.000 1.045 111 V CB 1.523 33.382 31.823 0.060 0.000 0.974 111 V HN 0.254 nan 8.190 nan 0.000 0.480 112 Q N 3.270 123.065 119.800 -0.009 0.000 2.226 112 Q HA 0.118 4.458 4.340 -0.000 0.000 0.199 112 Q C -0.695 175.033 176.000 -0.454 0.000 0.945 112 Q CA 1.010 56.692 55.803 -0.201 0.000 0.861 112 Q CB 0.421 29.053 28.738 -0.177 0.000 0.953 112 Q HN 0.766 nan 8.270 nan 0.000 0.490 113 Y N 0.206 120.509 120.300 0.004 0.000 2.338 113 Y HA 0.480 5.030 4.550 -0.000 0.000 0.333 113 Y C -0.854 175.007 175.900 -0.064 0.000 0.968 113 Y CA -0.719 57.373 58.100 -0.012 0.000 1.123 113 Y CB 1.526 39.979 38.460 -0.011 0.000 1.165 113 Y HN -0.039 nan 8.280 nan 0.000 0.452 114 L N 4.761 125.997 121.223 0.023 0.000 2.372 114 L HA 0.602 4.942 4.340 -0.000 0.000 0.274 114 L C -1.557 175.241 176.870 -0.120 0.000 0.988 114 L CA -0.453 54.313 54.840 -0.123 0.000 0.833 114 L CB 0.952 42.805 42.059 -0.345 0.000 1.236 114 L HN 0.589 nan 8.230 nan 0.000 0.410 115 D N 4.372 124.657 120.400 -0.192 0.000 2.391 115 D HA 0.224 4.864 4.640 -0.000 0.000 0.245 115 D C -1.509 174.501 176.300 -0.484 0.000 1.069 115 D CA 0.006 53.792 54.000 -0.356 0.000 0.831 115 D CB 2.197 42.867 40.800 -0.216 0.000 1.204 115 D HN 0.356 nan 8.370 nan 0.000 0.503 116 Y N 2.378 122.180 120.300 -0.831 0.000 2.352 116 Y HA 0.436 4.986 4.550 -0.000 0.000 0.339 116 Y C -1.686 173.710 175.900 -0.840 0.000 0.992 116 Y CA -0.695 56.926 58.100 -0.799 0.000 1.100 116 Y CB 0.913 38.659 38.460 -1.190 0.000 1.192 116 Y HN 0.250 nan 8.280 nan 0.000 0.458 117 Y N 6.391 126.176 120.300 -0.859 0.000 2.406 117 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 117 Y C -1.370 174.080 175.900 -0.749 0.000 0.975 117 Y CA -1.090 56.657 58.100 -0.588 0.000 1.056 117 Y CB 1.884 40.239 38.460 -0.174 0.000 1.210 117 Y HN 0.627 nan 8.280 nan 0.000 0.448 118 L N 3.998 124.988 121.223 -0.389 0.000 2.333 118 L HA 0.838 5.178 4.340 -0.000 0.000 0.280 118 L C -1.465 175.375 176.870 -0.050 0.000 1.004 118 L CA -0.717 53.985 54.840 -0.230 0.000 0.820 118 L CB 1.526 43.508 42.059 -0.129 0.000 1.247 118 L HN 0.456 nan 8.230 nan 0.000 0.416 119 V N 5.095 124.999 119.914 -0.018 0.000 2.448 119 V HA 0.590 4.710 4.120 -0.000 0.000 0.295 119 V C -0.467 175.618 176.094 -0.014 0.000 1.025 119 V CA -0.524 61.780 62.300 0.007 0.000 0.859 119 V CB 1.540 33.398 31.823 0.058 0.000 0.988 119 V HN 0.795 nan 8.190 nan 0.000 0.431 120 Q N 2.047 121.841 119.800 -0.010 0.000 2.331 120 Q HA 0.360 4.700 4.340 -0.000 0.000 0.272 120 Q C -1.061 174.932 176.000 -0.012 0.000 1.062 120 Q CA -0.813 54.982 55.803 -0.014 0.000 0.806 120 Q CB 2.202 30.934 28.738 -0.009 0.000 1.312 120 Q HN 0.786 nan 8.270 nan 0.000 0.431 121 D N 1.344 121.735 120.400 -0.015 0.000 2.686 121 D HA -0.201 4.438 4.640 -0.000 0.000 0.235 121 D C 0.838 177.129 176.300 -0.015 0.000 1.160 121 D CA 1.855 55.847 54.000 -0.014 0.000 0.645 121 D CB -1.113 39.681 40.800 -0.010 0.000 1.039 121 D HN 1.092 nan 8.370 nan 0.000 0.423 122 G N -0.581 108.208 108.800 -0.018 0.000 2.196 122 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.268 122 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.268 122 G C 0.176 175.061 174.900 -0.026 0.000 0.975 122 G CA 0.994 46.080 45.100 -0.024 0.000 0.648 122 G HN 0.681 nan 8.290 nan 0.000 0.538 123 Q N -0.687 119.103 119.800 -0.017 0.000 2.345 123 Q HA 0.749 5.089 4.340 -0.000 0.000 0.268 123 Q C -0.538 175.458 176.000 -0.007 0.000 1.054 123 Q CA -1.375 54.420 55.803 -0.014 0.000 0.835 123 Q CB 2.377 31.111 28.738 -0.007 0.000 1.339 123 Q HN 0.292 nan 8.270 nan 0.000 0.447 124 L N 2.810 124.031 121.223 -0.003 0.000 2.456 124 L HA 0.039 4.379 4.340 -0.000 0.000 0.277 124 L C 0.089 176.976 176.870 0.028 0.000 1.124 124 L CA 0.522 55.372 54.840 0.017 0.000 0.880 124 L CB 0.833 42.911 42.059 0.033 0.000 1.192 124 L HN 0.759 nan 8.230 nan 0.000 0.463 125 V N 4.833 124.762 119.914 0.024 0.000 3.431 125 V HA 0.289 4.409 4.120 -0.000 0.000 0.253 125 V C 0.961 177.084 176.094 0.049 0.000 1.184 125 V CA 0.363 62.682 62.300 0.032 0.000 1.104 125 V CB -0.178 31.659 31.823 0.024 0.000 0.799 125 V HN 0.729 nan 8.190 nan 0.000 0.462 126 R N -0.097 120.426 120.500 0.039 0.000 2.668 126 R HA 0.510 4.850 4.340 -0.000 0.000 0.272 126 R C -1.803 174.490 176.300 -0.012 0.000 1.019 126 R CA -0.452 55.683 56.100 0.058 0.000 0.894 126 R CB 2.160 32.553 30.300 0.154 0.000 1.228 126 R HN 0.054 nan 8.270 nan 0.000 0.460 127 D N 2.188 122.582 120.400 -0.012 0.000 2.318 127 D HA 0.141 4.781 4.640 -0.000 0.000 0.233 127 D C -1.541 174.653 176.300 -0.177 0.000 1.348 127 D CA -0.307 53.598 54.000 -0.158 0.000 0.983 127 D CB 1.231 42.066 40.800 0.058 0.000 1.416 127 D HN 0.418 nan 8.370 nan 0.000 0.558 128 Q N 2.118 121.719 119.800 -0.331 0.000 2.340 128 Q HA 0.400 4.740 4.340 -0.000 0.000 0.268 128 Q C -0.737 175.027 176.000 -0.393 0.000 1.031 128 Q CA -0.779 54.936 55.803 -0.147 0.000 0.804 128 Q CB 2.400 31.228 28.738 0.149 0.000 1.286 128 Q HN 0.400 nan 8.270 nan 0.000 0.448 129 H N 1.175 120.259 119.070 0.023 0.000 2.511 129 H HA 0.425 4.981 4.556 -0.000 0.000 0.328 129 H C -0.375 175.007 175.328 0.090 0.000 1.044 129 H CA -0.136 55.931 56.048 0.032 0.000 1.212 129 H CB 1.998 31.790 29.762 0.050 0.000 1.428 129 H HN 0.605 nan 8.280 nan 0.000 0.483 130 T N 1.357 116.009 114.554 0.163 0.000 2.572 130 T HA 0.655 5.005 4.350 -0.000 0.000 0.274 130 T C -0.350 174.412 174.700 0.103 0.000 0.949 130 T CA 0.241 62.439 62.100 0.163 0.000 1.126 130 T CB 1.594 70.608 68.868 0.243 0.000 1.478 130 T HN 0.972 nan 8.240 nan 0.000 0.492 131 G N 0.349 109.240 108.800 0.151 0.000 2.497 131 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 131 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 131 G C 0.116 175.029 174.900 0.023 0.000 1.288 131 G CA 0.292 45.443 45.100 0.084 0.000 0.899 131 G HN 0.706 nan 8.290 nan 0.000 0.608 132 E N -0.394 119.790 120.200 -0.028 0.000 2.268 132 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 132 E C 2.127 178.618 176.600 -0.183 0.000 0.995 132 E CA 1.239 57.591 56.400 -0.081 0.000 0.836 132 E CB -0.038 29.634 29.700 -0.047 0.000 0.763 132 E HN 0.298 nan 8.360 nan 0.000 0.491 133 S N 0.338 115.839 115.700 -0.332 0.000 2.605 133 S HA 0.130 4.600 4.470 -0.000 0.000 0.217 133 S C 0.416 174.858 174.600 -0.262 0.000 0.958 133 S CA 0.018 57.979 58.200 -0.398 0.000 0.919 133 S CB 0.199 62.916 63.200 -0.804 0.000 0.780 133 S HN 0.005 nan 8.310 nan 0.000 0.507 134 R N 2.118 122.510 120.500 -0.181 0.000 2.664 134 R HA 0.356 4.696 4.340 -0.000 0.000 0.281 134 R C -2.817 173.398 176.300 -0.142 0.000 1.383 134 R CA -1.847 54.210 56.100 -0.072 0.000 1.563 134 R CB 0.587 30.914 30.300 0.046 0.000 1.131 134 R HN 0.182 nan 8.270 nan 0.000 0.599 135 P HA 0.275 nan 4.420 nan 0.000 0.289 135 P C -0.430 176.560 177.300 -0.516 0.000 1.299 135 P CA -0.461 62.284 63.100 -0.591 0.000 0.766 135 P CB 0.347 31.406 31.700 -1.067 0.000 1.226 136 F N -4.967 114.997 119.950 0.024 0.000 2.699 136 F HA -0.205 4.322 4.527 -0.000 0.000 0.343 136 F C 0.143 175.960 175.800 0.029 0.000 0.633 136 F CA 0.509 58.524 58.000 0.024 0.000 1.365 136 F CB -2.863 36.154 39.000 0.027 0.000 1.795 136 F HN 0.274 nan 8.300 nan 0.000 0.304 137 Q N 1.828 121.697 119.800 0.115 0.000 2.314 137 Q HA 0.385 4.725 4.340 -0.000 0.000 0.259 137 Q C 0.469 176.497 176.000 0.047 0.000 0.951 137 Q CA -0.686 55.170 55.803 0.089 0.000 0.909 137 Q CB 1.380 30.168 28.738 0.082 0.000 1.236 137 Q HN 0.306 nan 8.270 nan 0.000 0.444 138 E N 4.360 124.587 120.200 0.045 0.000 2.194 138 E HA 0.216 4.566 4.350 -0.000 0.000 0.284 138 E C -0.797 175.796 176.600 -0.010 0.000 1.035 138 E CA -0.189 56.221 56.400 0.017 0.000 0.836 138 E CB 1.023 30.737 29.700 0.023 0.000 1.070 138 E HN 0.422 nan 8.360 nan 0.000 0.401 139 R N 3.734 124.208 120.500 -0.042 0.000 2.514 139 R HA 0.280 4.620 4.340 -0.000 0.000 0.301 139 R C -1.319 174.936 176.300 -0.075 0.000 0.962 139 R CA -1.677 54.377 56.100 -0.077 0.000 0.882 139 R CB 1.383 31.598 30.300 -0.141 0.000 1.143 139 R HN 0.491 nan 8.270 nan 0.000 0.452 140 P HA -0.060 nan 4.420 nan 0.000 0.217 140 P C 0.020 177.270 177.300 -0.083 0.000 1.151 140 P CA 0.884 63.939 63.100 -0.075 0.000 0.828 140 P CB 0.366 32.015 31.700 -0.084 0.000 0.788 141 L N 1.018 122.184 121.223 -0.094 0.000 2.331 141 L HA 0.181 4.521 4.340 -0.000 0.000 0.278 141 L C -1.143 175.683 176.870 -0.073 0.000 1.106 141 L CA -1.808 52.980 54.840 -0.087 0.000 0.824 141 L CB 0.503 42.517 42.059 -0.075 0.000 1.142 141 L HN -0.195 nan 8.230 nan 0.000 0.443 142 P HA -0.198 nan 4.420 nan 0.000 0.217 142 P C 1.418 178.695 177.300 -0.038 0.000 1.148 142 P CA 1.251 64.318 63.100 -0.056 0.000 0.828 142 P CB 0.190 31.851 31.700 -0.065 0.000 0.783 143 S N -1.745 113.932 115.700 -0.039 0.000 2.522 143 S HA -0.023 4.447 4.470 -0.000 0.000 0.227 143 S C 0.871 175.537 174.600 0.111 0.000 0.986 143 S CA 0.063 58.276 58.200 0.023 0.000 0.929 143 S CB -0.678 62.465 63.200 -0.095 0.000 0.769 143 S HN -0.039 nan 8.310 nan 0.000 0.529 144 R N 0.391 120.885 120.500 -0.009 0.000 3.875 144 R HA -0.110 4.229 4.340 -0.000 0.000 0.321 144 R C -0.215 175.951 176.300 -0.223 0.000 1.196 144 R CA 0.829 56.854 56.100 -0.124 0.000 0.868 144 R CB -3.246 26.984 30.300 -0.117 0.000 1.333 144 R HN 0.556 nan 8.270 nan 0.000 0.522 145 S N 0.108 115.806 115.700 -0.003 0.000 2.572 145 S HA 0.256 4.726 4.470 -0.000 0.000 0.267 145 S C 0.263 174.725 174.600 -0.230 0.000 1.361 145 S CA 0.069 58.309 58.200 0.065 0.000 1.009 145 S CB 0.291 63.722 63.200 0.385 0.000 0.888 145 S HN 0.194 nan 8.310 nan 0.000 0.553 146 Y N 0.484 120.769 120.300 -0.024 0.000 2.387 146 Y HA 0.595 5.144 4.550 -0.000 0.000 0.336 146 Y C 0.086 175.824 175.900 -0.269 0.000 1.067 146 Y CA -0.728 57.242 58.100 -0.217 0.000 1.114 146 Y CB 0.800 39.141 38.460 -0.198 0.000 1.208 146 Y HN 0.335 nan 8.280 nan 0.000 0.458 147 L N 3.915 124.931 121.223 -0.345 0.000 2.385 147 L HA 0.568 4.907 4.340 -0.000 0.000 0.273 147 L C -1.503 175.041 176.870 -0.543 0.000 0.990 147 L CA -0.647 54.063 54.840 -0.216 0.000 0.821 147 L CB 1.605 43.613 42.059 -0.085 0.000 1.279 147 L HN 0.485 nan 8.230 nan 0.000 0.412 148 F N 0.786 120.822 119.950 0.143 0.000 2.499 148 F HA 0.312 4.838 4.527 -0.000 0.000 0.333 148 F C 0.516 176.360 175.800 0.073 0.000 1.138 148 F CA -0.628 57.319 58.000 -0.088 0.000 0.945 148 F CB 2.083 40.632 39.000 -0.753 0.000 1.181 148 F HN 0.304 nan 8.300 nan 0.000 0.435 149 S N 4.362 120.177 115.700 0.191 0.000 2.531 149 S HA 0.507 4.976 4.470 -0.000 0.000 0.279 149 S C -0.492 174.065 174.600 -0.072 0.000 1.305 149 S CA -0.458 57.655 58.200 -0.145 0.000 1.058 149 S CB 0.047 63.175 63.200 -0.119 0.000 0.899 149 S HN 0.549 nan 8.310 nan 0.000 0.493 150 L N 7.710 128.826 121.223 -0.179 0.000 2.265 150 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 150 L C -1.860 174.946 176.870 -0.105 0.000 1.033 150 L CA -2.101 52.704 54.840 -0.059 0.000 0.814 150 L CB 1.213 43.264 42.059 -0.014 0.000 1.203 150 L HN 0.531 nan 8.230 nan 0.000 0.423 151 P HA 0.034 nan 4.420 nan 0.000 0.271 151 P C -0.488 176.781 177.300 -0.052 0.000 1.216 151 P CA -0.211 62.859 63.100 -0.050 0.000 0.776 151 P CB 1.382 33.075 31.700 -0.013 0.000 0.881 152 V N 3.931 123.812 119.914 -0.056 0.000 2.270 152 V HA 0.123 4.243 4.120 -0.000 0.000 0.263 152 V C 0.503 176.583 176.094 -0.024 0.000 1.066 152 V CA 0.182 62.458 62.300 -0.040 0.000 0.857 152 V CB 0.055 31.851 31.823 -0.046 0.000 1.099 152 V HN 0.688 nan 8.190 nan 0.000 0.476 153 D N 1.982 122.372 120.400 -0.017 0.000 2.594 153 D HA 0.234 4.874 4.640 -0.000 0.000 0.256 153 D C 1.229 177.525 176.300 -0.007 0.000 1.393 153 D CA 0.345 54.339 54.000 -0.010 0.000 0.797 153 D CB 0.456 41.253 40.800 -0.006 0.000 1.110 153 D HN 0.590 nan 8.370 nan 0.000 0.495 154 G N 0.395 109.190 108.800 -0.008 0.000 2.179 154 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 154 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 154 G C 0.049 174.945 174.900 -0.007 0.000 0.977 154 G CA 0.380 45.476 45.100 -0.006 0.000 0.641 154 G HN 0.496 nan 8.290 nan 0.000 0.533 155 K N 1.048 121.442 120.400 -0.009 0.000 2.316 155 K HA 0.573 4.893 4.320 -0.000 0.000 0.251 155 K C -2.262 174.328 176.600 -0.017 0.000 0.934 155 K CA -2.044 54.236 56.287 -0.012 0.000 0.802 155 K CB 2.829 35.322 32.500 -0.011 0.000 1.171 155 K HN 0.027 nan 8.250 nan 0.000 0.426 159 L N 2.102 123.056 121.223 -0.448 0.000 2.322 159 L HA 0.786 5.126 4.340 -0.000 0.000 0.279 159 L C -1.076 175.449 176.870 -0.574 0.000 1.036 159 L CA -1.073 53.532 54.840 -0.392 0.000 0.807 159 L CB 0.732 42.659 42.059 -0.220 0.000 1.226 159 L HN 0.599 nan 8.230 nan 0.000 0.433 160 Y N 1.044 121.235 120.300 -0.182 0.000 2.425 160 Y HA 0.635 5.185 4.550 -0.000 0.000 0.344 160 Y C -0.335 175.600 175.900 0.059 0.000 0.969 160 Y CA -0.906 57.211 58.100 0.028 0.000 1.052 160 Y CB 2.513 41.083 38.460 0.184 0.000 1.215 160 Y HN 0.186 nan 8.280 nan 0.000 0.451 161 V N 4.180 124.222 119.914 0.214 0.000 2.483 161 V HA 0.523 4.643 4.120 -0.000 0.000 0.297 161 V C -0.276 175.722 176.094 -0.160 0.000 1.027 161 V CA -1.029 61.273 62.300 0.003 0.000 0.855 161 V CB 1.654 33.441 31.823 -0.061 0.000 0.995 161 V HN 0.793 nan 8.190 nan 0.000 0.424 165 S N -0.193 115.554 115.700 0.078 0.000 2.565 165 S HA 0.533 5.003 4.470 -0.000 0.000 0.269 165 S C -0.225 174.366 174.600 -0.015 0.000 1.153 165 S CA -0.731 57.502 58.200 0.056 0.000 0.835 165 S CB 1.632 64.894 63.200 0.103 0.000 1.122 165 S HN 0.709 nan 8.310 nan 0.000 0.462 166 N N 1.146 119.754 118.700 -0.153 0.000 2.422 166 N HA 0.085 4.825 4.740 -0.000 0.000 0.181 166 N C -0.055 175.269 175.510 -0.310 0.000 1.080 166 N CA 0.601 53.498 53.050 -0.255 0.000 0.893 166 N CB -0.105 38.172 38.487 -0.351 0.000 0.973 166 N HN 0.581 nan 8.380 nan 0.000 0.456 167 H N 0.295 119.389 119.070 0.040 0.000 2.559 167 H HA 0.356 4.912 4.556 -0.000 0.000 0.343 167 H C -2.096 173.265 175.328 0.055 0.000 1.209 167 H CA -2.044 54.027 56.048 0.039 0.000 1.287 167 H CB -0.138 29.640 29.762 0.027 0.000 1.650 167 H HN -0.194 nan 8.280 nan 0.000 0.567 168 P HA -0.070 nan 4.420 nan 0.000 0.261 168 P C 0.293 177.689 177.300 0.160 0.000 1.173 168 P CA 0.604 63.791 63.100 0.145 0.000 0.760 168 P CB 0.507 32.270 31.700 0.104 0.000 0.783 172 W N 0.979 122.070 121.300 -0.348 0.000 2.689 172 W HA 0.722 5.382 4.660 -0.000 0.000 0.340 172 W C -0.918 175.272 176.519 -0.549 0.000 1.060 172 W CA -0.326 56.739 57.345 -0.465 0.000 1.218 172 W CB 2.006 31.404 29.460 -0.105 0.000 1.410 172 W HN 0.781 nan 8.180 nan 0.000 0.528 173 F N 0.370 120.317 119.950 -0.005 0.000 2.693 173 F HA 0.672 5.199 4.527 -0.000 0.000 0.309 173 F C -1.106 174.876 175.800 0.303 0.000 1.129 173 F CA -1.041 56.961 58.000 0.004 0.000 0.948 173 F CB 1.761 40.844 39.000 0.139 0.000 1.315 173 F HN 0.047 nan 8.300 nan 0.000 0.447 174 D N 0.329 121.173 120.400 0.740 0.000 2.742 174 D HA 0.107 4.746 4.640 -0.000 0.000 0.262 174 D C -1.985 174.736 176.300 0.701 0.000 1.240 174 D CA -0.511 53.801 54.000 0.520 0.000 0.752 174 D CB 2.627 43.640 40.800 0.355 0.000 1.290 174 D HN 0.853 nan 8.370 nan 0.000 0.420 175 Q N 1.471 121.664 119.800 0.654 0.000 2.286 175 Q HA 0.550 4.890 4.340 -0.000 0.000 0.257 175 Q C -0.488 175.737 176.000 0.375 0.000 0.941 175 Q CA -0.397 55.730 55.803 0.540 0.000 0.912 175 Q CB 0.723 29.770 28.738 0.515 0.000 1.192 175 Q HN 0.489 nan 8.270 nan 0.000 0.410 176 I N 0.534 121.329 120.570 0.375 0.000 2.689 176 I HA 0.549 4.719 4.170 -0.000 0.000 0.299 176 I C -0.835 175.496 176.117 0.357 0.000 1.059 176 I CA -1.108 60.358 61.300 0.277 0.000 1.055 176 I CB 1.885 39.994 38.000 0.182 0.000 1.243 176 I HN 0.566 nan 8.210 nan 0.000 0.425 177 D N 3.034 123.591 120.400 0.262 0.000 2.539 177 D HA 0.133 4.773 4.640 -0.000 0.000 0.276 177 D C 0.847 177.355 176.300 0.347 0.000 1.206 177 D CA -0.324 53.862 54.000 0.309 0.000 1.081 177 D CB 0.370 41.275 40.800 0.175 0.000 1.142 177 D HN 0.708 nan 8.370 nan 0.000 0.595 178 E N -0.277 120.132 120.200 0.349 0.000 2.085 178 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 178 E C 1.885 178.521 176.600 0.059 0.000 0.994 178 E CA 1.489 58.029 56.400 0.233 0.000 0.801 178 E CB -0.446 29.377 29.700 0.205 0.000 0.743 178 E HN 0.527 nan 8.360 nan 0.000 0.453 179 A N 0.697 123.549 122.820 0.053 0.000 1.940 179 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 179 A C 2.480 180.038 177.584 -0.045 0.000 1.176 179 A CA 2.013 54.050 52.037 -0.001 0.000 0.631 179 A CB -1.106 17.898 19.000 0.007 0.000 0.814 179 A HN 0.430 nan 8.150 nan 0.000 0.446 180 G N -0.538 108.241 108.800 -0.036 0.000 2.402 180 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 180 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 180 G C 1.500 176.295 174.900 -0.175 0.000 1.162 180 G CA 0.812 45.849 45.100 -0.105 0.000 0.777 180 G HN 0.384 nan 8.290 nan 0.000 0.539 181 L N 1.808 122.925 121.223 -0.177 0.000 2.012 181 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 181 L C 2.999 179.709 176.870 -0.267 0.000 1.073 181 L CA 2.469 57.113 54.840 -0.327 0.000 0.748 181 L CB -0.673 41.052 42.059 -0.557 0.000 0.891 181 L HN 0.286 nan 8.230 nan 0.000 0.431 182 V N -2.957 116.846 119.914 -0.185 0.000 3.141 182 V HA 0.068 4.188 4.120 -0.000 0.000 0.265 182 V C 2.037 178.043 176.094 -0.146 0.000 1.126 182 V CA 1.174 63.385 62.300 -0.148 0.000 1.141 182 V CB -1.179 30.585 31.823 -0.098 0.000 0.743 182 V HN 0.443 nan 8.190 nan 0.000 0.492 183 G N -0.039 108.662 108.800 -0.166 0.000 3.126 183 G HA2 0.339 4.299 3.960 -0.000 0.000 0.224 183 G HA3 0.339 4.299 3.960 -0.000 0.000 0.224 183 G C 0.471 175.244 174.900 -0.212 0.000 1.142 183 G CA -0.405 44.592 45.100 -0.171 0.000 0.759 183 G HN 0.473 nan 8.290 nan 0.000 0.550 184 L N 0.694 121.773 121.223 -0.240 0.000 2.452 184 L HA 0.426 4.766 4.340 -0.000 0.000 0.267 184 L C 0.243 176.987 176.870 -0.210 0.000 1.188 184 L CA -0.110 54.568 54.840 -0.269 0.000 0.821 184 L CB 0.854 42.742 42.059 -0.284 0.000 1.102 184 L HN 0.048 nan 8.230 nan 0.000 0.470 185 E N 0.000 120.075 120.200 -0.208 0.000 2.725 185 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 185 E CA 0.000 56.301 56.400 -0.166 0.000 0.976 185 E CB 0.000 29.601 29.700 -0.165 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440