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 3gxu_1_B DATA FIRST_RESID 30 DATA SEQUENCE SIVLEPIYWN SSNSKFLPGQ GLVLYPQIGD KLDIIcPKVX XXTVXQYEYY DATA SEQUENCE KVYMVDKDQA DRcTIKXENT PLLNcAKPDQ DIKFTIKFQE FSPNLWGLEF DATA SEQUENCE QKNKDYYIIS TSNGSLEGLD NQEGGVcQTR AMKILMKVGQ DAS 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.605 174.600 0.008 0.000 1.055 30 S CA 0.000 58.203 58.200 0.005 0.000 1.107 30 S CB 0.000 63.203 63.200 0.006 0.000 0.593 31 I N -1.541 119.035 120.570 0.011 0.000 4.374 31 I HA -0.291 3.824 4.170 -0.091 0.000 0.078 31 I C 0.261 176.391 176.117 0.022 0.000 0.592 31 I CA 1.763 63.075 61.300 0.020 0.000 0.987 31 I CB -2.149 35.865 38.000 0.022 0.000 0.884 31 I HN 0.470 nan 8.210 nan 0.000 0.180 32 V N 3.514 123.437 119.914 0.014 0.000 2.486 32 V HA -0.045 4.021 4.120 -0.091 0.000 0.290 32 V C 1.597 177.697 176.094 0.010 0.000 0.991 32 V CA 0.974 63.281 62.300 0.010 0.000 1.142 32 V CB 0.239 32.065 31.823 0.004 0.000 0.926 32 V HN 0.433 nan 8.190 nan 0.000 0.472 33 L N 3.266 124.499 121.223 0.017 0.000 2.612 33 L HA 0.223 4.509 4.340 -0.091 0.000 0.230 33 L C 0.719 177.585 176.870 -0.006 0.000 1.140 33 L CA 0.243 55.089 54.840 0.010 0.000 0.896 33 L CB -0.417 41.659 42.059 0.030 0.000 1.065 33 L HN 0.946 nan 8.230 nan 0.000 0.447 34 E N -0.079 120.114 120.200 -0.011 0.000 7.438 34 E HA -0.104 4.191 4.350 -0.091 0.000 0.230 34 E C -2.406 174.159 176.600 -0.058 0.000 0.890 34 E CA -0.323 56.065 56.400 -0.021 0.000 1.606 34 E CB -0.579 29.113 29.700 -0.014 0.000 0.905 34 E HN -0.015 nan 8.360 nan 0.000 0.266 35 P HA 0.068 nan 4.420 nan 0.000 0.268 35 P C -0.159 176.961 177.300 -0.300 0.000 1.189 35 P CA 0.497 63.456 63.100 -0.236 0.000 0.771 35 P CB 0.361 31.848 31.700 -0.356 0.000 0.822 36 I N 2.432 122.813 120.570 -0.315 0.000 2.595 36 I HA 0.172 4.287 4.170 -0.091 0.000 0.275 36 I C -0.443 175.579 176.117 -0.157 0.000 1.092 36 I CA -0.806 60.371 61.300 -0.205 0.000 1.145 36 I CB 0.363 38.315 38.000 -0.081 0.000 1.276 36 I HN 0.280 nan 8.210 nan 0.000 0.497 37 Y N 4.285 124.649 120.300 0.106 0.000 2.729 37 Y HA -0.124 4.372 4.550 -0.091 0.000 0.331 37 Y C 0.486 176.547 175.900 0.268 0.000 1.208 37 Y CA 0.260 58.460 58.100 0.168 0.000 1.521 37 Y CB 0.291 38.820 38.460 0.114 0.000 1.233 37 Y HN 0.547 nan 8.280 nan 0.000 0.539 38 W N 7.571 129.001 121.300 0.216 0.000 2.226 38 W HA 0.232 4.843 4.660 -0.082 0.000 0.379 38 W C -0.898 175.649 176.519 0.046 0.000 0.923 38 W CA -0.523 56.909 57.345 0.145 0.000 1.524 38 W CB 0.197 29.649 29.460 -0.013 0.000 1.552 38 W HN 0.776 nan 8.180 nan 0.000 0.337 39 N N 1.516 120.272 118.700 0.094 0.000 2.537 39 N HA 0.023 4.709 4.740 -0.091 0.000 0.281 39 N C 0.589 176.113 175.510 0.023 0.000 1.097 39 N CA 0.237 53.344 53.050 0.096 0.000 0.964 39 N CB 1.254 39.849 38.487 0.181 0.000 1.588 39 N HN 0.066 nan 8.380 nan 0.000 0.511 40 S N 2.303 117.993 115.700 -0.018 0.000 2.432 40 S HA -0.330 4.086 4.470 -0.091 0.000 0.243 40 S C 1.582 176.194 174.600 0.019 0.000 1.069 40 S CA 2.078 60.258 58.200 -0.033 0.000 1.047 40 S CB -1.033 62.178 63.200 0.018 0.000 0.854 40 S HN 0.849 nan 8.310 nan 0.000 0.474 41 S N 1.220 116.947 115.700 0.045 0.000 2.515 41 S HA 0.061 4.476 4.470 -0.091 0.000 0.231 41 S C 0.775 175.411 174.600 0.060 0.000 0.987 41 S CA 0.228 58.454 58.200 0.043 0.000 0.936 41 S CB -0.851 62.370 63.200 0.034 0.000 0.766 41 S HN 0.580 nan 8.310 nan 0.000 0.528 42 N N 2.947 121.709 118.700 0.103 0.000 2.423 42 N HA 0.067 4.752 4.740 -0.091 0.000 0.275 42 N C 1.053 176.620 175.510 0.095 0.000 1.283 42 N CA 0.588 53.711 53.050 0.121 0.000 0.932 42 N CB 0.782 39.392 38.487 0.204 0.000 1.185 42 N HN 0.456 nan 8.380 nan 0.000 0.483 43 S N 3.775 119.501 115.700 0.044 0.000 2.419 43 S HA -0.136 4.279 4.470 -0.091 0.000 0.235 43 S C 1.409 176.010 174.600 0.000 0.000 1.019 43 S CA 0.873 59.089 58.200 0.026 0.000 0.982 43 S CB -0.052 63.156 63.200 0.013 0.000 0.789 43 S HN 0.595 nan 8.310 nan 0.000 0.490 44 K N 0.194 120.559 120.400 -0.058 0.000 2.360 44 K HA 0.054 4.320 4.320 -0.091 0.000 0.201 44 K C -0.501 175.966 176.600 -0.222 0.000 1.046 44 K CA 0.516 56.709 56.287 -0.156 0.000 0.945 44 K CB -0.231 32.127 32.500 -0.237 0.000 0.750 44 K HN 0.365 nan 8.250 nan 0.000 0.464 45 F N 1.784 121.683 119.950 -0.085 0.000 2.567 45 F HA 0.135 4.606 4.527 -0.092 0.000 0.352 45 F C 0.219 175.969 175.800 -0.084 0.000 1.229 45 F CA -0.599 57.329 58.000 -0.120 0.000 1.228 45 F CB -0.196 38.684 39.000 -0.200 0.000 1.568 45 F HN -0.141 nan 8.300 nan 0.000 0.634 46 L N 6.517 127.791 121.223 0.084 0.000 2.742 46 L HA 0.039 4.325 4.340 -0.091 0.000 0.275 46 L C -1.656 175.248 176.870 0.057 0.000 1.141 46 L CA -1.572 53.299 54.840 0.052 0.000 0.987 46 L CB -0.400 41.675 42.059 0.026 0.000 1.319 46 L HN 0.246 nan 8.230 nan 0.000 0.478 47 P HA -0.105 nan 4.420 nan 0.000 0.257 47 P C 0.928 178.238 177.300 0.017 0.000 1.162 47 P CA 1.204 64.315 63.100 0.019 0.000 0.762 47 P CB 0.820 32.527 31.700 0.011 0.000 0.753 48 G N 2.957 111.763 108.800 0.011 0.000 2.213 48 G HA2 -0.270 3.636 3.960 -0.091 0.000 0.236 48 G HA3 -0.270 3.636 3.960 -0.091 0.000 0.236 48 G C 0.542 175.456 174.900 0.023 0.000 0.991 48 G CA 0.435 45.542 45.100 0.013 0.000 0.629 48 G HN 0.642 nan 8.290 nan 0.000 0.517 49 Q N -0.317 119.504 119.800 0.035 0.000 2.028 49 Q HA 0.442 4.728 4.340 -0.091 0.000 0.207 49 Q C 1.340 177.381 176.000 0.068 0.000 0.776 49 Q CA 0.902 56.733 55.803 0.046 0.000 1.015 49 Q CB 0.389 29.150 28.738 0.039 0.000 1.215 49 Q HN 1.877 nan 8.270 nan 0.000 0.445 50 G N 1.679 110.532 108.800 0.088 0.000 2.591 50 G HA2 -0.326 3.580 3.960 -0.091 0.000 0.278 50 G HA3 -0.326 3.580 3.960 -0.091 0.000 0.278 50 G C -0.534 174.461 174.900 0.158 0.000 1.293 50 G CA 0.137 45.347 45.100 0.183 0.000 0.930 50 G HN 0.465 nan 8.290 nan 0.000 0.562 51 L N -0.686 120.619 121.223 0.137 0.000 2.333 51 L HA 0.732 5.018 4.340 -0.091 0.000 0.280 51 L C -0.135 176.679 176.870 -0.093 0.000 1.004 51 L CA -1.097 53.679 54.840 -0.106 0.000 0.820 51 L CB 1.756 43.519 42.059 -0.493 0.000 1.247 51 L HN 0.545 nan 8.230 nan 0.000 0.416 52 V N 6.143 125.979 119.914 -0.131 0.000 2.427 52 V HA 0.483 4.548 4.120 -0.091 0.000 0.286 52 V C 0.139 176.008 176.094 -0.374 0.000 1.034 52 V CA -0.431 61.730 62.300 -0.230 0.000 0.893 52 V CB 1.580 33.272 31.823 -0.218 0.000 0.982 52 V HN 0.656 nan 8.190 nan 0.000 0.452 53 L N 3.990 124.920 121.223 -0.488 0.000 2.333 53 L HA 0.558 4.843 4.340 -0.091 0.000 0.263 53 L C -1.243 175.174 176.870 -0.756 0.000 1.014 53 L CA -0.748 53.795 54.840 -0.495 0.000 0.820 53 L CB 2.532 44.429 42.059 -0.270 0.000 1.352 53 L HN 0.600 nan 8.230 nan 0.000 0.421 54 Y N 0.460 120.670 120.300 -0.150 0.000 2.516 54 Y HA 0.294 4.790 4.550 -0.090 0.000 0.341 54 Y C -2.178 173.582 175.900 -0.234 0.000 0.912 54 Y CA -2.244 55.758 58.100 -0.162 0.000 1.167 54 Y CB -0.040 38.355 38.460 -0.109 0.000 1.195 54 Y HN 0.297 nan 8.280 nan 0.000 0.610 55 P HA 0.066 nan 4.420 nan 0.000 0.268 55 P C -0.071 176.967 177.300 -0.437 0.000 1.205 55 P CA -0.097 62.671 63.100 -0.554 0.000 0.771 55 P CB 0.969 31.848 31.700 -1.368 0.000 0.858 56 Q N 2.269 121.903 119.800 -0.277 0.000 2.240 56 Q HA 0.387 4.673 4.340 -0.091 0.000 0.260 56 Q C -0.592 175.362 176.000 -0.077 0.000 1.018 56 Q CA -0.739 54.983 55.803 -0.135 0.000 0.898 56 Q CB 0.605 29.308 28.738 -0.059 0.000 1.301 56 Q HN 0.206 nan 8.270 nan 0.000 0.469 57 I N 2.267 122.841 120.570 0.005 0.000 2.664 57 I HA 0.199 4.315 4.170 -0.091 0.000 0.284 57 I C 1.266 177.427 176.117 0.074 0.000 1.154 57 I CA 1.838 63.181 61.300 0.072 0.000 1.402 57 I CB -0.508 37.548 38.000 0.094 0.000 1.395 57 I HN 0.929 nan 8.210 nan 0.000 0.545 58 G N 5.645 114.506 108.800 0.102 0.000 2.278 58 G HA2 -0.193 3.713 3.960 -0.091 0.000 0.210 58 G HA3 -0.193 3.713 3.960 -0.091 0.000 0.210 58 G C 0.029 174.980 174.900 0.086 0.000 1.000 58 G CA -0.459 44.690 45.100 0.080 0.000 0.635 58 G HN 0.514 nan 8.290 nan 0.000 0.495 59 D N 1.235 121.703 120.400 0.112 0.000 2.443 59 D HA 0.484 5.070 4.640 -0.091 0.000 0.239 59 D C 0.387 176.827 176.300 0.235 0.000 1.136 59 D CA 0.647 54.731 54.000 0.140 0.000 0.879 59 D CB 0.987 41.825 40.800 0.063 0.000 1.195 59 D HN 0.413 nan 8.370 nan 0.000 0.443 60 K N 1.649 122.128 120.400 0.131 0.000 2.221 60 K HA 0.628 4.893 4.320 -0.091 0.000 0.258 60 K C -1.609 175.038 176.600 0.078 0.000 0.944 60 K CA -0.902 55.416 56.287 0.053 0.000 0.823 60 K CB 1.013 33.517 32.500 0.007 0.000 1.113 60 K HN 0.282 nan 8.250 nan 0.000 0.431 61 L N 2.696 123.936 121.223 0.029 0.000 2.445 61 L HA 0.459 4.745 4.340 -0.091 0.000 0.262 61 L C -1.896 174.978 176.870 0.007 0.000 0.974 61 L CA -0.265 54.612 54.840 0.063 0.000 0.822 61 L CB 2.261 44.450 42.059 0.216 0.000 1.339 61 L HN 0.595 nan 8.230 nan 0.000 0.409 62 D N 4.669 125.063 120.400 -0.010 0.000 2.440 62 D HA 0.496 5.082 4.640 -0.091 0.000 0.239 62 D C -0.524 175.753 176.300 -0.037 0.000 1.084 62 D CA 0.250 54.232 54.000 -0.030 0.000 0.843 62 D CB 1.470 42.231 40.800 -0.065 0.000 1.097 62 D HN 0.395 nan 8.370 nan 0.000 0.531 63 I N 3.687 124.278 120.570 0.034 0.000 2.325 63 I HA 0.328 4.444 4.170 -0.091 0.000 0.291 63 I C 0.001 176.143 176.117 0.041 0.000 1.019 63 I CA -0.353 60.985 61.300 0.063 0.000 1.302 63 I CB 0.677 38.746 38.000 0.115 0.000 1.401 63 I HN 0.165 nan 8.210 nan 0.000 0.485 64 I N 5.697 126.269 120.570 0.004 0.000 2.530 64 I HA 0.335 4.450 4.170 -0.091 0.000 0.297 64 I C -0.671 175.605 176.117 0.265 0.000 1.011 64 I CA -0.500 60.849 61.300 0.082 0.000 1.107 64 I CB 2.322 40.310 38.000 -0.020 0.000 1.285 64 I HN 0.518 nan 8.210 nan 0.000 0.436 65 c N 6.894 125.648 118.600 0.257 0.000 2.492 65 c HA 0.357 4.873 4.570 -0.091 0.000 0.284 65 c C -2.027 172.242 174.090 0.298 0.000 1.082 65 c CA -1.413 55.094 56.329 0.296 0.000 1.555 65 c CB 0.164 42.821 42.510 0.243 0.000 1.798 65 c HN 0.478 nan 8.230 nan 0.000 0.413 66 P HA 0.099 nan 4.420 nan 0.000 0.271 66 P C -0.046 177.383 177.300 0.215 0.000 1.233 66 P CA 0.221 63.456 63.100 0.224 0.000 0.789 66 P CB 0.913 32.703 31.700 0.149 0.000 0.951 67 K N 0.465 120.933 120.400 0.114 0.000 2.829 67 K HA 0.447 4.712 4.320 -0.091 0.000 0.302 67 K C 0.156 176.788 176.600 0.053 0.000 1.028 67 K CA -0.411 55.898 56.287 0.038 0.000 1.054 67 K CB -0.321 32.175 32.500 -0.007 0.000 1.279 67 K HN 0.425 nan 8.250 nan 0.000 0.485 76 Y N 2.485 122.761 120.300 -0.039 0.000 2.377 76 Y HA 0.441 4.935 4.550 -0.093 0.000 0.330 76 Y C -0.403 175.375 175.900 -0.203 0.000 1.108 76 Y CA 0.066 58.084 58.100 -0.136 0.000 1.308 76 Y CB 0.759 39.074 38.460 -0.243 0.000 1.216 76 Y HN -0.001 nan 8.280 nan 0.000 0.518 77 E N 6.181 125.933 120.200 -0.748 0.000 2.105 77 E HA 0.078 4.374 4.350 -0.091 0.000 0.285 77 E C -1.460 174.466 176.600 -1.123 0.000 1.055 77 E CA -0.309 55.666 56.400 -0.707 0.000 0.843 77 E CB 0.382 29.899 29.700 -0.305 0.000 1.067 77 E HN 0.573 nan 8.360 nan 0.000 0.398 78 Y N 2.606 122.479 120.300 -0.712 0.000 2.402 78 Y HA 0.160 4.654 4.550 -0.094 0.000 0.333 78 Y C -0.369 175.179 175.900 -0.588 0.000 1.076 78 Y CA 0.198 58.038 58.100 -0.433 0.000 1.299 78 Y CB 0.338 38.709 38.460 -0.148 0.000 1.197 78 Y HN 0.434 nan 8.280 nan 0.000 0.517 79 Y N 0.876 121.230 120.300 0.090 0.000 2.581 79 Y HA 0.480 4.973 4.550 -0.094 0.000 0.345 79 Y C -0.470 175.424 175.900 -0.010 0.000 1.036 79 Y CA -1.853 56.287 58.100 0.066 0.000 1.042 79 Y CB 2.161 40.654 38.460 0.056 0.000 1.289 79 Y HN 0.304 nan 8.280 nan 0.000 0.471 80 K N 1.746 122.242 120.400 0.160 0.000 2.675 80 K HA 0.519 4.785 4.320 -0.091 0.000 0.224 80 K C -1.824 174.655 176.600 -0.203 0.000 1.003 80 K CA -0.305 55.952 56.287 -0.051 0.000 1.034 80 K CB 1.099 33.657 32.500 0.096 0.000 1.218 80 K HN 0.431 nan 8.250 nan 0.000 0.507 81 V N 4.659 124.290 119.914 -0.472 0.000 2.488 81 V HA 0.259 4.325 4.120 -0.091 0.000 0.277 81 V C -0.444 175.312 176.094 -0.563 0.000 1.046 81 V CA -0.116 61.827 62.300 -0.595 0.000 0.986 81 V CB -0.084 31.134 31.823 -1.008 0.000 0.989 81 V HN 0.497 nan 8.190 nan 0.000 0.475 82 Y N 3.305 123.487 120.300 -0.197 0.000 2.598 82 Y HA 0.643 5.140 4.550 -0.088 0.000 0.340 82 Y C 0.174 176.031 175.900 -0.072 0.000 1.038 82 Y CA -1.039 56.987 58.100 -0.124 0.000 1.100 82 Y CB 2.054 40.480 38.460 -0.057 0.000 1.281 82 Y HN 0.550 nan 8.280 nan 0.000 0.488 83 M N 3.686 123.361 119.600 0.126 0.000 2.205 83 M HA 0.709 5.135 4.480 -0.091 0.000 0.344 83 M C -1.621 174.773 176.300 0.156 0.000 1.085 83 M CA -0.639 54.737 55.300 0.128 0.000 1.001 83 M CB 0.754 33.393 32.600 0.065 0.000 1.626 83 M HN 0.555 nan 8.290 nan 0.000 0.442 84 V N 1.517 121.546 119.914 0.192 0.000 3.160 84 V HA 0.671 4.737 4.120 -0.091 0.000 0.310 84 V C -0.841 175.364 176.094 0.185 0.000 1.181 84 V CA -1.013 61.371 62.300 0.140 0.000 1.047 84 V CB 1.717 33.582 31.823 0.070 0.000 1.068 84 V HN 0.897 nan 8.190 nan 0.000 0.441 85 D N 0.442 120.899 120.400 0.095 0.000 2.377 85 D HA 0.100 4.686 4.640 -0.091 0.000 0.245 85 D C 0.805 177.028 176.300 -0.128 0.000 1.196 85 D CA -0.311 53.737 54.000 0.081 0.000 0.962 85 D CB 1.522 42.341 40.800 0.031 0.000 1.127 85 D HN 0.767 nan 8.370 nan 0.000 0.471 86 K N -0.030 120.226 120.400 -0.240 0.000 2.113 86 K HA -0.272 3.994 4.320 -0.091 0.000 0.208 86 K C 1.380 177.752 176.600 -0.381 0.000 1.047 86 K CA 1.880 57.769 56.287 -0.664 0.000 0.928 86 K CB -0.180 32.146 32.500 -0.291 0.000 0.716 86 K HN 0.466 nan 8.250 nan 0.000 0.446 87 D N 0.175 120.461 120.400 -0.190 0.000 2.088 87 D HA -0.197 4.388 4.640 -0.091 0.000 0.191 87 D C 1.892 178.114 176.300 -0.130 0.000 0.992 87 D CA 1.777 55.701 54.000 -0.127 0.000 0.831 87 D CB 0.072 40.827 40.800 -0.076 0.000 0.973 87 D HN 0.294 nan 8.370 nan 0.000 0.447 88 Q N -0.262 119.472 119.800 -0.112 0.000 2.226 88 Q HA -0.081 4.205 4.340 -0.091 0.000 0.204 88 Q C 2.194 178.134 176.000 -0.100 0.000 0.975 88 Q CA 1.040 56.790 55.803 -0.088 0.000 0.866 88 Q CB -0.122 28.579 28.738 -0.063 0.000 0.915 88 Q HN 0.351 nan 8.270 nan 0.000 0.440 89 A N 1.562 124.272 122.820 -0.184 0.000 1.858 89 A HA -0.128 4.138 4.320 -0.091 0.000 0.216 89 A C 0.959 178.453 177.584 -0.151 0.000 1.190 89 A CA 1.028 52.945 52.037 -0.201 0.000 0.617 89 A CB -0.257 18.382 19.000 -0.603 0.000 0.827 89 A HN 0.218 nan 8.150 nan 0.000 0.443 90 D N -0.317 119.965 120.400 -0.195 0.000 2.339 90 D HA 0.296 4.881 4.640 -0.091 0.000 0.245 90 D C -0.126 176.129 176.300 -0.076 0.000 1.115 90 D CA -0.083 53.850 54.000 -0.112 0.000 0.917 90 D CB 0.359 41.090 40.800 -0.115 0.000 1.192 90 D HN 0.126 nan 8.370 nan 0.000 0.428 91 R N 0.098 120.570 120.500 -0.047 0.000 3.205 91 R HA -0.165 4.121 4.340 -0.091 0.000 0.249 91 R C -0.603 175.676 176.300 -0.035 0.000 0.937 91 R CA -0.016 56.062 56.100 -0.036 0.000 0.641 91 R CB -2.782 27.495 30.300 -0.039 0.000 1.114 91 R HN 0.480 nan 8.270 nan 0.000 0.451 92 c N 1.437 120.022 118.600 -0.024 0.000 1.764 92 c HA -0.004 4.511 4.570 -0.091 0.000 0.445 92 c C 1.506 175.584 174.090 -0.020 0.000 1.474 92 c CA 1.255 57.575 56.329 -0.014 0.000 1.548 92 c CB -1.576 40.939 42.510 0.008 0.000 2.877 92 c HN 0.625 nan 8.230 nan 0.000 0.612 93 T N 2.273 116.805 114.554 -0.036 0.000 2.900 93 T HA 0.761 5.057 4.350 -0.091 0.000 0.303 93 T C -0.864 173.787 174.700 -0.082 0.000 1.142 93 T CA -0.809 61.261 62.100 -0.050 0.000 1.007 93 T CB 1.690 70.529 68.868 -0.049 0.000 1.156 93 T HN 0.279 nan 8.240 nan 0.000 0.490 94 I N 0.458 120.959 120.570 -0.116 0.000 2.828 94 I HA 0.651 4.766 4.170 -0.091 0.000 0.302 94 I C -0.752 175.253 176.117 -0.187 0.000 1.101 94 I CA -0.818 60.356 61.300 -0.211 0.000 1.031 94 I CB 2.276 40.068 38.000 -0.347 0.000 1.231 94 I HN 0.803 nan 8.210 nan 0.000 0.427 98 N N 0.585 119.316 118.700 0.052 0.000 2.469 98 N HA -0.119 4.567 4.740 -0.091 0.000 0.283 98 N C -1.426 174.240 175.510 0.260 0.000 1.326 98 N CA 1.114 54.209 53.050 0.075 0.000 0.646 98 N CB -0.392 38.040 38.487 -0.091 0.000 0.894 98 N HN 0.177 nan 8.380 nan 0.000 0.533 99 T N 2.901 117.636 114.554 0.302 0.000 2.856 99 T HA 0.597 4.892 4.350 -0.091 0.000 0.283 99 T C -2.519 172.136 174.700 -0.074 0.000 1.008 99 T CA -1.210 61.011 62.100 0.202 0.000 0.997 99 T CB 1.952 70.856 68.868 0.060 0.000 0.992 99 T HN 0.034 nan 8.240 nan 0.000 0.454 100 P HA 0.262 nan 4.420 nan 0.000 0.271 100 P C 0.413 177.438 177.300 -0.459 0.000 1.220 100 P CA -0.211 62.392 63.100 -0.828 0.000 0.768 100 P CB 0.572 31.849 31.700 -0.706 0.000 0.848 101 L N 2.075 122.991 121.223 -0.511 0.000 2.307 101 L HA 0.114 4.399 4.340 -0.091 0.000 0.211 101 L C 0.459 177.149 176.870 -0.300 0.000 1.099 101 L CA 0.815 55.314 54.840 -0.568 0.000 0.816 101 L CB 0.009 41.551 42.059 -0.861 0.000 0.952 101 L HN 0.317 nan 8.230 nan 0.000 0.455 102 L N 0.567 121.594 121.223 -0.327 0.000 2.404 102 L HA 0.310 4.595 4.340 -0.091 0.000 0.272 102 L C -0.559 176.190 176.870 -0.203 0.000 0.980 102 L CA 0.131 54.849 54.840 -0.204 0.000 0.836 102 L CB 1.433 43.339 42.059 -0.255 0.000 1.238 102 L HN 0.002 nan 8.230 nan 0.000 0.408 103 N N 2.486 121.132 118.700 -0.090 0.000 3.228 103 N HA 0.098 4.784 4.740 -0.091 0.000 0.289 103 N C -0.545 174.998 175.510 0.055 0.000 1.419 103 N CA -0.311 52.715 53.050 -0.041 0.000 1.088 103 N CB 0.298 38.770 38.487 -0.026 0.000 1.357 103 N HN 0.541 nan 8.380 nan 0.000 0.504 104 c N 1.499 120.146 118.600 0.078 0.000 2.693 104 c HA 0.317 4.833 4.570 -0.091 0.000 0.393 104 c C 1.429 175.681 174.090 0.270 0.000 1.348 104 c CA -0.253 56.189 56.329 0.189 0.000 1.508 104 c CB -1.749 40.869 42.510 0.181 0.000 2.295 104 c HN 0.632 nan 8.230 nan 0.000 0.605 105 A N 2.434 125.436 122.820 0.304 0.000 2.574 105 A HA 0.294 4.559 4.320 -0.091 0.000 0.246 105 A C 0.300 178.007 177.584 0.205 0.000 1.025 105 A CA -0.202 52.076 52.037 0.402 0.000 1.043 105 A CB -0.003 19.204 19.000 0.346 0.000 1.177 105 A HN 0.549 nan 8.150 nan 0.000 0.526 106 K N 1.928 122.342 120.400 0.025 0.000 2.533 106 K HA 0.390 4.655 4.320 -0.091 0.000 0.207 106 K C -1.908 174.431 176.600 -0.435 0.000 1.052 106 K CA -2.383 53.830 56.287 -0.124 0.000 1.030 106 K CB 0.992 33.468 32.500 -0.040 0.000 1.522 106 K HN 0.110 nan 8.250 nan 0.000 0.543 107 P HA -0.201 nan 4.420 nan 0.000 0.220 107 P C 0.043 177.045 177.300 -0.496 0.000 1.144 107 P CA 1.277 63.664 63.100 -1.187 0.000 0.800 107 P CB 0.308 31.459 31.700 -0.916 0.000 0.772 108 D N -0.714 119.518 120.400 -0.279 0.000 2.305 108 D HA -0.062 4.524 4.640 -0.091 0.000 0.206 108 D C 1.125 177.366 176.300 -0.100 0.000 0.974 108 D CA 0.456 54.368 54.000 -0.147 0.000 0.871 108 D CB 0.007 40.751 40.800 -0.093 0.000 0.947 108 D HN 0.410 nan 8.370 nan 0.000 0.516 109 Q N 0.152 119.892 119.800 -0.099 0.000 2.587 109 Q HA 0.431 4.716 4.340 -0.091 0.000 0.293 109 Q C -1.488 174.508 176.000 -0.006 0.000 1.083 109 Q CA -0.949 54.831 55.803 -0.039 0.000 0.792 109 Q CB 1.252 29.975 28.738 -0.025 0.000 1.484 109 Q HN -0.313 nan 8.270 nan 0.000 0.446 110 D N 0.901 121.321 120.400 0.033 0.000 2.256 110 D HA 0.377 4.963 4.640 -0.091 0.000 0.250 110 D C -0.366 175.980 176.300 0.076 0.000 1.093 110 D CA -0.093 53.956 54.000 0.081 0.000 0.882 110 D CB 0.874 41.730 40.800 0.092 0.000 1.185 110 D HN 0.341 nan 8.370 nan 0.000 0.437 111 I N 1.967 122.604 120.570 0.111 0.000 2.460 111 I HA 0.400 4.515 4.170 -0.091 0.000 0.298 111 I C 0.286 176.458 176.117 0.090 0.000 0.989 111 I CA -0.508 60.847 61.300 0.091 0.000 1.173 111 I CB 1.228 39.293 38.000 0.109 0.000 1.338 111 I HN 0.238 nan 8.210 nan 0.000 0.456 112 K N 5.787 126.228 120.400 0.068 0.000 2.572 112 K HA 0.353 4.619 4.320 -0.091 0.000 0.263 112 K C -2.486 174.161 176.600 0.078 0.000 0.932 112 K CA -0.480 55.846 56.287 0.066 0.000 0.838 112 K CB 2.561 35.083 32.500 0.036 0.000 1.366 112 K HN 0.394 nan 8.250 nan 0.000 0.425 113 F N 2.131 122.051 119.950 -0.051 0.000 2.507 113 F HA 0.372 4.836 4.527 -0.104 0.000 0.328 113 F C -0.769 174.992 175.800 -0.065 0.000 1.136 113 F CA -0.326 57.636 58.000 -0.062 0.000 0.930 113 F CB 2.060 41.011 39.000 -0.082 0.000 1.166 113 F HN 0.354 nan 8.300 nan 0.000 0.436 114 T N 7.539 121.842 114.554 -0.418 0.000 2.738 114 T HA 0.463 4.759 4.350 -0.091 0.000 0.298 114 T C 0.180 174.722 174.700 -0.263 0.000 0.962 114 T CA -0.210 61.745 62.100 -0.242 0.000 0.972 114 T CB 0.092 68.821 68.868 -0.230 0.000 0.928 114 T HN 0.347 nan 8.240 nan 0.000 0.474 115 I N 3.448 123.986 120.570 -0.053 0.000 2.396 115 I HA 0.369 4.484 4.170 -0.091 0.000 0.292 115 I C 0.347 176.247 176.117 -0.362 0.000 0.999 115 I CA -0.794 60.438 61.300 -0.115 0.000 1.310 115 I CB 1.216 39.079 38.000 -0.229 0.000 1.404 115 I HN 0.306 nan 8.210 nan 0.000 0.496 116 K N 6.794 127.009 120.400 -0.309 0.000 2.404 116 K HA 0.317 4.582 4.320 -0.091 0.000 0.257 116 K C -0.968 175.443 176.600 -0.315 0.000 1.026 116 K CA -0.307 55.831 56.287 -0.249 0.000 0.951 116 K CB 0.149 32.602 32.500 -0.078 0.000 1.203 116 K HN 0.235 nan 8.250 nan 0.000 0.446 117 F N 4.720 124.534 119.950 -0.228 0.000 2.659 117 F HA 0.054 4.530 4.527 -0.086 0.000 0.356 117 F C 0.691 176.446 175.800 -0.075 0.000 1.273 117 F CA 0.361 58.114 58.000 -0.412 0.000 1.243 117 F CB -0.312 38.408 39.000 -0.466 0.000 1.683 117 F HN 0.476 nan 8.300 nan 0.000 0.679 118 Q N 0.038 119.970 119.800 0.221 0.000 2.342 118 Q HA 0.402 4.687 4.340 -0.091 0.000 0.267 118 Q C 0.186 176.314 176.000 0.214 0.000 1.038 118 Q CA -0.826 55.101 55.803 0.207 0.000 0.832 118 Q CB 1.945 30.776 28.738 0.154 0.000 1.323 118 Q HN 0.468 nan 8.270 nan 0.000 0.448 119 E N 1.666 121.946 120.200 0.133 0.000 2.008 119 E HA -0.015 4.281 4.350 -0.091 0.000 0.191 119 E C -0.424 176.006 176.600 -0.283 0.000 0.986 119 E CA 0.997 57.335 56.400 -0.102 0.000 0.807 119 E CB 0.042 29.621 29.700 -0.202 0.000 0.766 119 E HN 0.481 nan 8.360 nan 0.000 0.450 120 F N 1.187 121.174 119.950 0.061 0.000 2.391 120 F HA 0.210 4.682 4.527 -0.092 0.000 0.359 120 F C 0.432 176.251 175.800 0.031 0.000 1.122 120 F CA -0.619 57.401 58.000 0.033 0.000 1.120 120 F CB 1.474 40.489 39.000 0.025 0.000 1.142 120 F HN -0.183 nan 8.300 nan 0.000 0.483 121 S N 4.444 120.225 115.700 0.135 0.000 2.475 121 S HA 0.321 4.736 4.470 -0.091 0.000 0.281 121 S C -1.539 173.109 174.600 0.080 0.000 1.198 121 S CA -1.410 56.844 58.200 0.091 0.000 1.063 121 S CB 1.008 64.234 63.200 0.043 0.000 0.972 121 S HN 0.361 nan 8.310 nan 0.000 0.486 122 P HA 0.007 nan 4.420 nan 0.000 0.226 122 P C -0.081 177.243 177.300 0.041 0.000 1.153 122 P CA 0.596 63.726 63.100 0.051 0.000 0.777 122 P CB 0.102 31.830 31.700 0.046 0.000 0.794 123 N N -0.194 118.534 118.700 0.048 0.000 2.405 123 N HA 0.105 4.790 4.740 -0.091 0.000 0.299 123 N C 0.577 176.095 175.510 0.013 0.000 1.075 123 N CA -0.389 52.697 53.050 0.062 0.000 0.884 123 N CB 1.471 40.022 38.487 0.105 0.000 1.194 123 N HN -0.158 nan 8.380 nan 0.000 0.491 124 L N 3.217 124.398 121.223 -0.070 0.000 2.156 124 L HA 0.192 4.477 4.340 -0.091 0.000 0.208 124 L C 1.072 177.768 176.870 -0.290 0.000 1.095 124 L CA 0.912 55.587 54.840 -0.275 0.000 0.770 124 L CB -0.040 41.672 42.059 -0.578 0.000 0.914 124 L HN 0.602 nan 8.230 nan 0.000 0.439 125 W N 0.749 122.054 121.300 0.007 0.000 3.316 125 W HA 0.392 5.057 4.660 0.007 0.000 0.327 125 W C 0.690 177.218 176.519 0.016 0.000 1.232 125 W CA 0.044 57.394 57.345 0.009 0.000 1.805 125 W CB -0.511 28.958 29.460 0.015 0.000 1.090 125 W HN 0.204 nan 8.180 nan 0.000 0.654 126 G N 1.240 110.136 108.800 0.161 0.000 2.348 126 G HA2 0.485 4.391 3.960 -0.091 0.000 0.312 126 G HA3 0.485 4.391 3.960 -0.091 0.000 0.312 126 G C -0.253 174.669 174.900 0.038 0.000 1.126 126 G CA -0.675 44.495 45.100 0.117 0.000 0.865 126 G HN -0.104 nan 8.290 nan 0.000 0.474 127 L N 1.122 122.363 121.223 0.030 0.000 2.516 127 L HA 0.151 4.436 4.340 -0.091 0.000 0.288 127 L C 0.646 177.379 176.870 -0.228 0.000 1.246 127 L CA 0.667 55.417 54.840 -0.149 0.000 0.844 127 L CB 0.214 42.180 42.059 -0.155 0.000 1.106 127 L HN 0.509 nan 8.230 nan 0.000 0.509 128 E N 1.259 121.147 120.200 -0.521 0.000 2.367 128 E HA 0.616 4.912 4.350 -0.091 0.000 0.273 128 E C -1.437 174.681 176.600 -0.803 0.000 0.903 128 E CA -0.654 55.507 56.400 -0.398 0.000 0.764 128 E CB 2.350 31.909 29.700 -0.235 0.000 1.252 128 E HN 0.219 nan 8.360 nan 0.000 0.446 129 F N 0.236 120.092 119.950 -0.156 0.000 2.691 129 F HA 0.452 4.924 4.527 -0.092 0.000 0.334 129 F C -0.280 175.523 175.800 0.004 0.000 1.107 129 F CA -0.854 57.062 58.000 -0.140 0.000 0.991 129 F CB 1.957 40.849 39.000 -0.178 0.000 1.400 129 F HN 0.238 nan 8.300 nan 0.000 0.503 130 Q N 1.508 121.528 119.800 0.367 0.000 2.315 130 Q HA 0.255 4.541 4.340 -0.091 0.000 0.273 130 Q C -1.267 174.877 176.000 0.239 0.000 1.053 130 Q CA -0.977 54.956 55.803 0.215 0.000 0.817 130 Q CB 2.505 31.334 28.738 0.152 0.000 1.326 130 Q HN 0.615 nan 8.270 nan 0.000 0.423 131 K N 2.835 123.326 120.400 0.152 0.000 2.436 131 K HA -0.017 4.248 4.320 -0.091 0.000 0.275 131 K C -0.493 176.165 176.600 0.098 0.000 0.999 131 K CA 0.981 57.340 56.287 0.119 0.000 0.980 131 K CB 0.095 32.645 32.500 0.083 0.000 0.919 131 K HN 0.948 nan 8.250 nan 0.000 0.484 132 N N 1.572 120.320 118.700 0.080 0.000 2.815 132 N HA -0.145 4.540 4.740 -0.091 0.000 0.249 132 N C -1.348 174.175 175.510 0.022 0.000 1.114 132 N CA 0.555 53.634 53.050 0.047 0.000 0.717 132 N CB -0.237 38.272 38.487 0.036 0.000 1.074 132 N HN 0.482 nan 8.380 nan 0.000 0.555 133 K N 0.745 121.156 120.400 0.019 0.000 2.435 133 K HA 0.405 4.670 4.320 -0.091 0.000 0.251 133 K C -0.855 175.570 176.600 -0.291 0.000 0.954 133 K CA -0.580 55.624 56.287 -0.139 0.000 0.820 133 K CB 1.512 33.910 32.500 -0.170 0.000 1.292 133 K HN -0.007 nan 8.250 nan 0.000 0.436 134 D N 1.169 121.299 120.400 -0.451 0.000 2.181 134 D HA 0.374 4.959 4.640 -0.091 0.000 0.248 134 D C -0.604 175.162 176.300 -0.891 0.000 1.020 134 D CA -0.068 53.613 54.000 -0.533 0.000 0.891 134 D CB 0.951 41.473 40.800 -0.463 0.000 1.187 134 D HN 0.245 nan 8.370 nan 0.000 0.443 135 Y N 0.505 120.595 120.300 -0.350 0.000 2.442 135 Y HA 0.368 4.864 4.550 -0.090 0.000 0.344 135 Y C -0.661 175.053 175.900 -0.311 0.000 0.976 135 Y CA -0.946 57.063 58.100 -0.153 0.000 1.040 135 Y CB 1.434 40.011 38.460 0.196 0.000 1.228 135 Y HN 0.212 nan 8.280 nan 0.000 0.451 136 Y N 3.058 123.503 120.300 0.242 0.000 2.409 136 Y HA 0.687 5.181 4.550 -0.092 0.000 0.343 136 Y C -0.472 175.547 175.900 0.198 0.000 0.973 136 Y CA -1.062 57.150 58.100 0.186 0.000 1.064 136 Y CB 1.644 40.176 38.460 0.120 0.000 1.207 136 Y HN 0.361 nan 8.280 nan 0.000 0.452 137 I N 5.721 126.512 120.570 0.369 0.000 2.411 137 I HA 0.465 4.580 4.170 -0.091 0.000 0.284 137 I C -0.465 175.906 176.117 0.423 0.000 1.012 137 I CA -0.621 60.870 61.300 0.318 0.000 1.119 137 I CB 1.017 39.189 38.000 0.286 0.000 1.261 137 I HN 0.605 nan 8.210 nan 0.000 0.448 138 I N 2.246 123.022 120.570 0.343 0.000 3.294 138 I HA 0.803 4.919 4.170 -0.091 0.000 0.311 138 I C -0.714 175.621 176.117 0.365 0.000 1.111 138 I CA -0.646 60.892 61.300 0.396 0.000 0.976 138 I CB 2.427 40.565 38.000 0.231 0.000 1.260 138 I HN 0.453 nan 8.210 nan 0.000 0.474 139 S N 0.230 116.174 115.700 0.408 0.000 2.572 139 S HA 0.473 4.888 4.470 -0.091 0.000 0.274 139 S C -0.068 174.700 174.600 0.279 0.000 1.150 139 S CA 0.063 58.489 58.200 0.377 0.000 0.944 139 S CB 1.423 64.948 63.200 0.541 0.000 1.071 139 S HN 0.924 nan 8.310 nan 0.000 0.479 140 T N 0.707 115.395 114.554 0.224 0.000 3.176 140 T HA 0.352 4.647 4.350 -0.091 0.000 0.263 140 T C 0.398 175.189 174.700 0.153 0.000 1.021 140 T CA -0.329 61.858 62.100 0.144 0.000 0.905 140 T CB -0.060 68.847 68.868 0.064 0.000 1.057 140 T HN 0.370 nan 8.240 nan 0.000 0.558 141 S N 2.271 118.110 115.700 0.232 0.000 2.585 141 S HA 0.249 4.665 4.470 -0.091 0.000 0.273 141 S C 1.210 175.893 174.600 0.139 0.000 1.339 141 S CA -0.749 57.561 58.200 0.183 0.000 1.028 141 S CB 0.682 64.016 63.200 0.223 0.000 0.906 141 S HN 0.351 nan 8.310 nan 0.000 0.528 142 N N 0.999 119.735 118.700 0.059 0.000 2.331 142 N HA -0.032 4.653 4.740 -0.091 0.000 0.180 142 N C 1.479 176.990 175.510 0.002 0.000 1.019 142 N CA 1.126 54.196 53.050 0.033 0.000 0.881 142 N CB 0.043 38.534 38.487 0.007 0.000 0.972 142 N HN 0.930 nan 8.380 nan 0.000 0.435 143 G N -0.273 108.468 108.800 -0.098 0.000 2.307 143 G HA2 -0.254 3.651 3.960 -0.091 0.000 0.210 143 G HA3 -0.254 3.651 3.960 -0.091 0.000 0.210 143 G C 0.216 174.988 174.900 -0.213 0.000 1.005 143 G CA 0.354 45.249 45.100 -0.342 0.000 0.634 143 G HN 0.561 nan 8.290 nan 0.000 0.496 144 S N 0.389 116.055 115.700 -0.058 0.000 2.672 144 S HA 0.689 5.105 4.470 -0.091 0.000 0.276 144 S C 1.330 175.898 174.600 -0.053 0.000 1.207 144 S CA 0.100 58.312 58.200 0.020 0.000 1.002 144 S CB 2.078 65.273 63.200 -0.008 0.000 0.998 144 S HN 1.118 nan 8.310 nan 0.000 0.542 145 L N 1.260 122.315 121.223 -0.280 0.000 2.046 145 L HA 0.003 4.288 4.340 -0.091 0.000 0.208 145 L C 2.168 178.861 176.870 -0.295 0.000 1.077 145 L CA 2.003 56.422 54.840 -0.703 0.000 0.747 145 L CB -1.498 39.946 42.059 -1.025 0.000 0.896 145 L HN 0.884 nan 8.230 nan 0.000 0.432 146 E N 0.351 120.443 120.200 -0.180 0.000 2.045 146 E HA -0.188 4.107 4.350 -0.091 0.000 0.212 146 E C 1.386 177.943 176.600 -0.072 0.000 1.039 146 E CA 1.729 58.068 56.400 -0.101 0.000 0.860 146 E CB -0.895 28.768 29.700 -0.062 0.000 0.776 146 E HN 0.541 nan 8.360 nan 0.000 0.467 147 G N -0.279 108.491 108.800 -0.049 0.000 3.964 147 G HA2 0.296 4.201 3.960 -0.091 0.000 0.289 147 G HA3 0.296 4.201 3.960 -0.091 0.000 0.289 147 G C 0.289 175.190 174.900 0.002 0.000 1.176 147 G CA -0.368 44.721 45.100 -0.018 0.000 1.553 147 G HN 0.069 nan 8.290 nan 0.000 0.588 148 L N -0.493 120.727 121.223 -0.005 0.000 2.375 148 L HA 0.321 4.607 4.340 -0.091 0.000 0.215 148 L C 0.985 177.900 176.870 0.075 0.000 1.108 148 L CA 1.187 56.050 54.840 0.039 0.000 0.830 148 L CB 0.480 42.551 42.059 0.019 0.000 0.959 148 L HN 0.136 nan 8.230 nan 0.000 0.457 149 D N -0.519 119.911 120.400 0.050 0.000 2.368 149 D HA 0.104 4.689 4.640 -0.091 0.000 0.218 149 D C -0.220 176.105 176.300 0.042 0.000 1.112 149 D CA -0.049 53.987 54.000 0.060 0.000 0.834 149 D CB -0.053 40.770 40.800 0.038 0.000 0.953 149 D HN 0.299 nan 8.370 nan 0.000 0.505 150 N N 1.623 120.348 118.700 0.041 0.000 2.411 150 N HA -0.040 4.645 4.740 -0.091 0.000 0.261 150 N C 1.119 176.637 175.510 0.014 0.000 1.248 150 N CA 0.382 53.448 53.050 0.025 0.000 0.885 150 N CB 0.995 39.501 38.487 0.032 0.000 1.062 150 N HN 0.153 nan 8.380 nan 0.000 0.471 151 Q N 0.665 120.458 119.800 -0.012 0.000 2.319 151 Q HA 0.099 4.384 4.340 -0.091 0.000 0.202 151 Q C -0.431 175.546 176.000 -0.039 0.000 0.896 151 Q CA 0.535 56.311 55.803 -0.046 0.000 0.942 151 Q CB 0.681 29.387 28.738 -0.054 0.000 1.083 151 Q HN 0.555 nan 8.270 nan 0.000 0.510 152 E N -0.223 119.968 120.200 -0.015 0.000 2.248 152 E HA 0.448 4.744 4.350 -0.091 0.000 0.267 152 E C 0.572 177.175 176.600 0.005 0.000 0.877 152 E CA -0.183 56.210 56.400 -0.011 0.000 0.759 152 E CB 1.779 31.473 29.700 -0.011 0.000 1.182 152 E HN 0.104 nan 8.360 nan 0.000 0.418 153 G N 3.231 112.034 108.800 0.004 0.000 2.752 153 G HA2 -0.316 3.589 3.960 -0.091 0.000 0.349 153 G HA3 -0.316 3.589 3.960 -0.091 0.000 0.349 153 G C 0.769 175.690 174.900 0.035 0.000 1.181 153 G CA 1.287 46.396 45.100 0.014 0.000 0.949 153 G HN 1.492 nan 8.290 nan 0.000 0.562 154 G N -2.182 106.641 108.800 0.037 0.000 2.749 154 G HA2 0.080 3.986 3.960 -0.091 0.000 0.242 154 G HA3 0.080 3.986 3.960 -0.091 0.000 0.242 154 G C 1.499 176.440 174.900 0.068 0.000 1.364 154 G CA 2.111 47.248 45.100 0.061 0.000 0.888 154 G HN 2.293 nan 8.290 nan 0.000 0.566 155 V N 0.354 120.334 119.914 0.110 0.000 2.265 155 V HA -0.413 3.652 4.120 -0.091 0.000 0.259 155 V C 3.167 179.271 176.094 0.016 0.000 1.084 155 V CA 4.109 66.472 62.300 0.105 0.000 1.076 155 V CB -1.202 30.786 31.823 0.275 0.000 0.680 155 V HN 2.181 nan 8.190 nan 0.000 0.452 156 c N -0.233 118.388 118.600 0.035 0.000 2.359 156 c HA -0.277 4.239 4.570 -0.091 0.000 0.279 156 c C 2.625 176.702 174.090 -0.021 0.000 1.191 156 c CA 2.364 58.686 56.329 -0.012 0.000 1.764 156 c CB -1.416 41.121 42.510 0.045 0.000 2.026 156 c HN 0.781 nan 8.230 nan 0.000 0.442 157 Q N 0.460 120.262 119.800 0.003 0.000 2.118 157 Q HA -0.159 4.127 4.340 -0.091 0.000 0.211 157 Q C 2.203 178.197 176.000 -0.010 0.000 0.998 157 Q CA 3.150 58.952 55.803 -0.002 0.000 0.872 157 Q CB -0.657 28.084 28.738 0.005 0.000 0.925 157 Q HN 0.850 nan 8.270 nan 0.000 0.414 158 T N -0.771 113.777 114.554 -0.009 0.000 2.754 158 T HA -0.078 4.218 4.350 -0.091 0.000 0.238 158 T C 1.584 176.264 174.700 -0.033 0.000 1.091 158 T CA 1.172 63.264 62.100 -0.013 0.000 1.358 158 T CB -0.455 68.412 68.868 -0.002 0.000 1.006 158 T HN 0.193 nan 8.240 nan 0.000 0.411 159 R N 1.681 122.149 120.500 -0.054 0.000 2.241 159 R HA 0.138 4.423 4.340 -0.091 0.000 0.224 159 R C 0.830 177.054 176.300 -0.127 0.000 1.101 159 R CA 1.118 57.164 56.100 -0.089 0.000 0.995 159 R CB -0.964 29.261 30.300 -0.126 0.000 0.870 159 R HN 0.520 nan 8.270 nan 0.000 0.463 160 A N -0.686 122.057 122.820 -0.129 0.000 2.971 160 A HA -0.174 4.092 4.320 -0.091 0.000 0.280 160 A C 0.105 177.529 177.584 -0.267 0.000 1.430 160 A CA 1.010 52.975 52.037 -0.119 0.000 0.749 160 A CB -2.370 16.604 19.000 -0.042 0.000 1.038 160 A HN 0.354 nan 8.150 nan 0.000 0.510 161 M N 0.275 119.573 119.600 -0.503 0.000 3.596 161 M HA 0.149 4.574 4.480 -0.091 0.000 0.219 161 M C 0.322 176.166 176.300 -0.761 0.000 1.471 161 M CA 0.896 55.483 55.300 -1.188 0.000 1.644 161 M CB -0.344 31.394 32.600 -1.436 0.000 1.083 161 M HN 0.406 nan 8.290 nan 0.000 0.579 162 K N 1.523 121.773 120.400 -0.250 0.000 2.328 162 K HA 0.755 5.020 4.320 -0.091 0.000 0.246 162 K C -0.853 175.947 176.600 0.333 0.000 0.955 162 K CA -0.644 55.712 56.287 0.116 0.000 0.817 162 K CB 2.805 35.383 32.500 0.131 0.000 1.208 162 K HN 0.353 nan 8.250 nan 0.000 0.432 163 I N 3.130 123.921 120.570 0.368 0.000 2.439 163 I HA 0.213 4.329 4.170 -0.091 0.000 0.285 163 I C -1.333 174.899 176.117 0.192 0.000 1.021 163 I CA -1.010 60.461 61.300 0.285 0.000 1.091 163 I CB 1.570 39.779 38.000 0.348 0.000 1.242 163 I HN 0.327 nan 8.210 nan 0.000 0.439 164 L N 7.878 129.144 121.223 0.072 0.000 2.272 164 L HA 0.610 4.895 4.340 -0.091 0.000 0.289 164 L C -0.943 175.830 176.870 -0.161 0.000 1.032 164 L CA -0.031 54.781 54.840 -0.047 0.000 0.810 164 L CB 1.249 43.295 42.059 -0.021 0.000 1.205 164 L HN 0.549 nan 8.230 nan 0.000 0.422 165 M N 5.480 124.980 119.600 -0.167 0.000 2.072 165 M HA 0.410 4.835 4.480 -0.091 0.000 0.331 165 M C -0.335 175.866 176.300 -0.166 0.000 1.004 165 M CA -0.220 54.981 55.300 -0.164 0.000 0.952 165 M CB 1.243 33.837 32.600 -0.010 0.000 1.511 165 M HN 0.439 nan 8.290 nan 0.000 0.422 166 K N 3.172 123.431 120.400 -0.235 0.000 2.265 166 K HA 0.322 4.587 4.320 -0.091 0.000 0.242 166 K C -0.661 175.936 176.600 -0.005 0.000 1.137 166 K CA -0.413 55.827 56.287 -0.079 0.000 1.082 166 K CB 0.221 32.746 32.500 0.043 0.000 1.731 166 K HN 0.451 nan 8.250 nan 0.000 0.392 167 V N 1.884 121.801 119.914 0.004 0.000 2.584 167 V HA -0.082 3.983 4.120 -0.091 0.000 0.303 167 V C 1.544 177.652 176.094 0.023 0.000 1.035 167 V CA 1.269 63.559 62.300 -0.017 0.000 1.172 167 V CB 0.151 32.070 31.823 0.159 0.000 0.896 167 V HN 1.083 nan 8.190 nan 0.000 0.486 168 G N 3.730 112.522 108.800 -0.015 0.000 2.233 168 G HA2 -0.275 3.630 3.960 -0.091 0.000 0.270 168 G HA3 -0.275 3.630 3.960 -0.091 0.000 0.270 168 G C 0.054 174.967 174.900 0.021 0.000 1.011 168 G CA 0.718 45.823 45.100 0.009 0.000 0.762 168 G HN 0.781 nan 8.290 nan 0.000 0.511 169 Q N -0.153 119.681 119.800 0.056 0.000 2.377 169 Q HA 0.549 4.834 4.340 -0.091 0.000 0.271 169 Q C -0.522 175.435 176.000 -0.072 0.000 1.077 169 Q CA -1.116 54.709 55.803 0.036 0.000 0.820 169 Q CB 1.547 30.341 28.738 0.095 0.000 1.347 169 Q HN 0.241 nan 8.270 nan 0.000 0.444 170 D N 0.561 120.838 120.400 -0.206 0.000 2.376 170 D HA 0.476 5.061 4.640 -0.091 0.000 0.268 170 D C -0.688 175.105 176.300 -0.846 0.000 1.252 170 D CA -0.348 53.400 54.000 -0.420 0.000 1.041 170 D CB 0.390 41.043 40.800 -0.246 0.000 1.109 170 D HN 0.566 nan 8.370 nan 0.000 0.552 171 A N -0.046 122.323 122.820 -0.751 0.000 2.311 171 A HA 0.518 4.783 4.320 -0.091 0.000 0.306 171 A C 0.173 177.612 177.584 -0.242 0.000 1.189 171 A CA -0.613 51.029 52.037 -0.659 0.000 0.791 171 A CB 0.655 19.294 19.000 -0.602 0.000 1.172 171 A HN 0.315 nan 8.150 nan 0.000 0.481 172 S N 0.000 115.627 115.700 -0.122 0.000 2.498 172 S HA 0.000 4.415 4.470 -0.091 0.000 0.327 172 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 172 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517