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 3dtd_1_G DATA FIRST_RESID 42 DATA SEQUENCE SLTETYGLWS INcGIQXXKK VcFMHRQEVN DQNRVVVAMS VVLNADGVVS DATA SEQUENCE GNLTVPFGIL VSKPVRLQVD EGKAVIETGI RTcVPAGcIV PIVFDKNYVA DATA SEQUENCE ALRAGKHLKL AMTIAAPGEP PLNDLFVQLN GFSNALNRLI ALQKE 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.600 174.600 0.001 0.000 1.055 42 S CA 0.000 58.205 58.200 0.008 0.000 1.107 42 S CB 0.000 63.213 63.200 0.022 0.000 0.593 43 L N 3.462 124.682 121.223 -0.005 0.000 2.367 43 L HA 0.495 4.835 4.340 0.000 0.000 0.275 43 L C 0.595 177.455 176.870 -0.016 0.000 1.129 43 L CA 0.873 55.709 54.840 -0.008 0.000 0.839 43 L CB 1.119 43.172 42.059 -0.010 0.000 1.133 43 L HN 0.549 nan 8.230 nan 0.000 0.453 44 T N 4.736 119.283 114.554 -0.012 0.000 2.779 44 T HA 0.220 4.570 4.350 0.000 0.000 0.296 44 T C -0.065 174.610 174.700 -0.040 0.000 0.938 44 T CA -0.421 61.670 62.100 -0.015 0.000 1.119 44 T CB 0.002 68.874 68.868 0.006 0.000 0.891 44 T HN 0.506 nan 8.240 nan 0.000 0.526 45 E N 2.089 122.265 120.200 -0.040 0.000 2.277 45 E HA 0.428 4.778 4.350 0.000 0.000 0.274 45 E C -0.412 176.112 176.600 -0.128 0.000 1.022 45 E CA -0.724 55.626 56.400 -0.085 0.000 0.853 45 E CB 1.105 30.826 29.700 0.035 0.000 1.086 45 E HN 0.424 nan 8.360 nan 0.000 0.397 46 T N 2.126 116.495 114.554 -0.308 0.000 2.840 46 T HA 0.369 4.719 4.350 0.000 0.000 0.287 46 T C -1.239 173.185 174.700 -0.461 0.000 0.991 46 T CA -0.622 61.334 62.100 -0.239 0.000 0.964 46 T CB 0.265 69.039 68.868 -0.156 0.000 0.954 46 T HN 0.294 nan 8.240 nan 0.000 0.438 47 Y N 1.978 122.296 120.300 0.029 0.000 2.426 47 Y HA 0.511 5.061 4.550 0.000 0.000 0.325 47 Y C 1.185 177.144 175.900 0.098 0.000 0.989 47 Y CA -0.161 57.965 58.100 0.043 0.000 1.284 47 Y CB 1.273 39.744 38.460 0.018 0.000 1.104 47 Y HN 1.027 nan 8.280 nan 0.000 0.481 48 G N 1.769 110.666 108.800 0.161 0.000 2.620 48 G HA2 -0.350 3.610 3.960 0.000 0.000 0.315 48 G HA3 -0.350 3.610 3.960 0.000 0.000 0.315 48 G C 0.715 175.695 174.900 0.132 0.000 1.179 48 G CA 0.793 45.983 45.100 0.149 0.000 0.971 48 G HN 0.572 nan 8.290 nan 0.000 0.544 49 L N -0.509 120.832 121.223 0.196 0.000 2.607 49 L HA 0.357 4.697 4.340 0.000 0.000 0.228 49 L C 0.683 177.549 176.870 -0.007 0.000 1.123 49 L CA -0.321 54.569 54.840 0.083 0.000 0.890 49 L CB 0.115 42.210 42.059 0.059 0.000 1.103 49 L HN 0.330 nan 8.230 nan 0.000 0.468 50 W N -0.101 121.214 121.300 0.024 0.000 2.449 50 W HA 0.402 5.062 4.660 0.000 0.000 0.331 50 W C 0.350 176.823 176.519 -0.076 0.000 1.119 50 W CA -0.079 57.255 57.345 -0.017 0.000 1.240 50 W CB 1.383 30.848 29.460 0.008 0.000 1.251 50 W HN -0.254 nan 8.180 nan 0.000 0.576 51 S N 2.409 118.070 115.700 -0.064 0.000 2.568 51 S HA 0.717 5.187 4.470 0.000 0.000 0.302 51 S C -0.913 173.534 174.600 -0.256 0.000 1.082 51 S CA -0.738 57.307 58.200 -0.258 0.000 1.009 51 S CB 1.222 64.085 63.200 -0.563 0.000 1.069 51 S HN 0.245 nan 8.310 nan 0.000 0.500 52 I N 2.331 122.839 120.570 -0.103 0.000 2.499 52 I HA 0.414 4.584 4.170 0.000 0.000 0.288 52 I C -1.017 175.027 176.117 -0.122 0.000 1.048 52 I CA -0.544 60.714 61.300 -0.070 0.000 1.062 52 I CB 2.016 40.032 38.000 0.028 0.000 1.238 52 I HN 0.540 nan 8.210 nan 0.000 0.426 53 N N 4.333 122.815 118.700 -0.364 0.000 2.238 53 N HA 0.629 5.369 4.740 0.000 0.000 0.302 53 N C -1.495 173.689 175.510 -0.544 0.000 1.072 53 N CA -0.389 52.393 53.050 -0.446 0.000 0.792 53 N CB 2.101 40.307 38.487 -0.469 0.000 1.425 53 N HN 0.430 nan 8.380 nan 0.000 0.478 54 c N 0.843 119.322 118.600 -0.202 0.000 2.529 54 c HA 1.005 5.575 4.570 0.000 0.000 0.329 54 c C 0.776 174.890 174.090 0.039 0.000 1.194 54 c CA -0.464 55.831 56.329 -0.057 0.000 1.779 54 c CB 0.812 43.309 42.510 -0.021 0.000 2.322 54 c HN 0.857 nan 8.230 nan 0.000 0.500 55 G N 0.343 109.207 108.800 0.106 0.000 2.550 55 G HA2 0.646 4.606 3.960 0.000 0.000 0.293 55 G HA3 0.646 4.606 3.960 0.000 0.000 0.293 55 G C -1.417 173.536 174.900 0.087 0.000 1.402 55 G CA -0.690 44.473 45.100 0.104 0.000 0.784 55 G HN 0.975 nan 8.290 nan 0.000 0.482 56 I N -1.873 118.736 120.570 0.065 0.000 2.385 56 I HA 0.764 4.934 4.170 0.000 0.000 0.294 56 I C -0.197 175.945 176.117 0.042 0.000 0.988 56 I CA -0.654 60.674 61.300 0.047 0.000 1.265 56 I CB 1.639 39.659 38.000 0.033 0.000 1.388 56 I HN 0.464 nan 8.210 nan 0.000 0.480 61 K N 3.698 124.118 120.400 0.033 0.000 2.315 61 K HA 0.185 4.505 4.320 0.000 0.000 0.291 61 K C -0.901 175.731 176.600 0.053 0.000 1.074 61 K CA -0.314 55.998 56.287 0.041 0.000 0.936 61 K CB 1.074 33.593 32.500 0.031 0.000 1.049 61 K HN 0.301 nan 8.250 nan 0.000 0.471 62 V N 6.344 126.306 119.914 0.080 0.000 2.378 62 V HA 0.332 4.452 4.120 0.000 0.000 0.288 62 V C -0.971 175.223 176.094 0.166 0.000 1.016 62 V CA -0.666 61.701 62.300 0.112 0.000 0.840 62 V CB 0.917 32.808 31.823 0.112 0.000 0.994 62 V HN 0.876 nan 8.190 nan 0.000 0.431 63 c N 8.162 126.839 118.600 0.129 0.000 2.319 63 c HA 0.761 5.331 4.570 0.000 0.000 0.335 63 c C -0.165 174.031 174.090 0.176 0.000 1.274 63 c CA -0.857 55.523 56.329 0.085 0.000 1.806 63 c CB -0.139 42.379 42.510 0.013 0.000 2.329 63 c HN 0.855 nan 8.230 nan 0.000 0.524 64 F N 1.132 121.136 119.950 0.091 0.000 2.579 64 F HA 0.804 5.331 4.527 0.000 0.000 0.324 64 F C -0.594 175.336 175.800 0.216 0.000 1.058 64 F CA -1.494 56.583 58.000 0.127 0.000 0.944 64 F CB 1.207 40.273 39.000 0.111 0.000 1.245 64 F HN 0.413 nan 8.300 nan 0.000 0.477 65 M N 3.527 123.362 119.600 0.391 0.000 2.243 65 M HA 0.451 4.931 4.480 0.000 0.000 0.324 65 M C -1.615 175.056 176.300 0.619 0.000 1.031 65 M CA -0.385 55.112 55.300 0.328 0.000 0.949 65 M CB 1.299 33.966 32.600 0.112 0.000 1.615 65 M HN 1.056 nan 8.290 nan 0.000 0.430 66 H N 1.582 120.929 119.070 0.462 0.000 3.016 66 H HA 0.853 5.409 4.556 0.000 0.000 0.362 66 H C -1.559 173.669 175.328 -0.165 0.000 1.233 66 H CA -1.206 55.003 56.048 0.269 0.000 1.124 66 H CB 1.492 31.422 29.762 0.279 0.000 1.850 66 H HN 0.641 nan 8.280 nan 0.000 0.549 67 R N 1.413 121.684 120.500 -0.382 0.000 2.535 67 R HA 0.349 4.689 4.340 0.000 0.000 0.274 67 R C -1.746 174.374 176.300 -0.300 0.000 1.090 67 R CA -0.427 55.272 56.100 -0.668 0.000 0.930 67 R CB 2.003 31.333 30.300 -1.616 0.000 1.223 67 R HN 0.841 nan 8.270 nan 0.000 0.441 68 Q N 2.219 121.899 119.800 -0.199 0.000 2.309 68 Q HA 0.404 4.744 4.340 0.000 0.000 0.264 68 Q C -0.835 175.078 176.000 -0.145 0.000 1.008 68 Q CA -1.112 54.616 55.803 -0.126 0.000 0.853 68 Q CB 2.376 31.077 28.738 -0.061 0.000 1.314 68 Q HN 0.484 nan 8.270 nan 0.000 0.448 69 E N 1.688 121.806 120.200 -0.137 0.000 2.183 69 E HA 0.424 4.774 4.350 0.000 0.000 0.271 69 E C -0.712 175.815 176.600 -0.123 0.000 0.919 69 E CA -0.553 55.760 56.400 -0.145 0.000 0.781 69 E CB 2.136 31.710 29.700 -0.210 0.000 1.140 69 E HN 0.442 nan 8.360 nan 0.000 0.402 70 V N -0.111 119.744 119.914 -0.099 0.000 3.019 70 V HA 0.582 4.702 4.120 0.000 0.000 0.317 70 V C 0.007 176.059 176.094 -0.070 0.000 1.094 70 V CA -1.068 61.187 62.300 -0.075 0.000 1.000 70 V CB 1.751 33.545 31.823 -0.049 0.000 1.060 70 V HN 0.690 nan 8.190 nan 0.000 0.443 71 N N 0.961 119.629 118.700 -0.054 0.000 2.514 71 N HA 0.233 4.973 4.740 0.000 0.000 0.299 71 N C 0.484 175.982 175.510 -0.019 0.000 1.292 71 N CA 0.104 53.131 53.050 -0.039 0.000 0.963 71 N CB -0.160 38.307 38.487 -0.034 0.000 1.124 71 N HN 0.794 nan 8.380 nan 0.000 0.580 72 D N -1.881 118.513 120.400 -0.009 0.000 2.264 72 D HA -0.200 4.440 4.640 0.000 0.000 0.208 72 D C 1.011 177.310 176.300 -0.002 0.000 0.966 72 D CA 1.169 55.169 54.000 -0.001 0.000 0.864 72 D CB -0.577 40.227 40.800 0.006 0.000 0.933 72 D HN 0.819 nan 8.370 nan 0.000 0.499 73 Q N -0.388 119.410 119.800 -0.004 0.000 2.280 73 Q HA 0.143 4.483 4.340 0.000 0.000 0.202 73 Q C -0.225 175.771 176.000 -0.006 0.000 0.903 73 Q CA -0.263 55.538 55.803 -0.003 0.000 0.948 73 Q CB -0.181 28.557 28.738 -0.001 0.000 1.058 73 Q HN -0.081 nan 8.270 nan 0.000 0.493 74 N N 1.043 119.737 118.700 -0.011 0.000 2.818 74 N HA -0.159 4.581 4.740 0.000 0.000 0.250 74 N C -1.031 174.469 175.510 -0.017 0.000 1.108 74 N CA 1.498 54.540 53.050 -0.013 0.000 0.745 74 N CB -1.190 37.292 38.487 -0.008 0.000 1.104 74 N HN 0.713 nan 8.380 nan 0.000 0.557 75 R N -1.428 119.060 120.500 -0.020 0.000 2.445 75 R HA 0.646 4.986 4.340 0.000 0.000 0.308 75 R C -0.172 176.105 176.300 -0.038 0.000 0.961 75 R CA -0.779 55.308 56.100 -0.021 0.000 0.862 75 R CB 1.221 31.515 30.300 -0.011 0.000 1.144 75 R HN -0.140 nan 8.270 nan 0.000 0.447 76 V N 4.455 124.343 119.914 -0.043 0.000 2.540 76 V HA -0.051 4.069 4.120 0.000 0.000 0.297 76 V C 0.958 177.004 176.094 -0.080 0.000 1.024 76 V CA 0.106 62.368 62.300 -0.064 0.000 1.105 76 V CB 1.029 32.816 31.823 -0.061 0.000 0.938 76 V HN 0.808 nan 8.190 nan 0.000 0.482 77 V N 4.862 124.718 119.914 -0.097 0.000 2.908 77 V HA 0.219 4.340 4.120 0.000 0.000 0.240 77 V C 0.435 176.454 176.094 -0.125 0.000 1.117 77 V CA 0.719 62.953 62.300 -0.109 0.000 1.133 77 V CB 1.240 32.996 31.823 -0.111 0.000 0.857 77 V HN 0.579 nan 8.190 nan 0.000 0.478 78 V N -0.114 119.724 119.914 -0.127 0.000 2.760 78 V HA 0.907 5.027 4.120 0.000 0.000 0.309 78 V C -1.301 174.735 176.094 -0.096 0.000 1.077 78 V CA 0.063 62.296 62.300 -0.112 0.000 0.910 78 V CB 1.703 33.456 31.823 -0.116 0.000 1.008 78 V HN 0.337 nan 8.190 nan 0.000 0.424 79 A N 6.785 129.564 122.820 -0.068 0.000 2.498 79 A HA 0.971 5.291 4.320 0.000 0.000 0.298 79 A C -0.996 176.593 177.584 0.007 0.000 1.075 79 A CA -0.680 51.329 52.037 -0.047 0.000 0.714 79 A CB 2.062 21.036 19.000 -0.043 0.000 1.299 79 A HN 1.393 nan 8.150 nan 0.000 0.407 80 M N 1.630 121.253 119.600 0.037 0.000 2.326 80 M HA 0.622 5.102 4.480 0.000 0.000 0.292 80 M C -1.202 175.243 176.300 0.242 0.000 1.081 80 M CA -0.082 55.316 55.300 0.163 0.000 0.919 80 M CB 1.982 34.752 32.600 0.284 0.000 1.634 80 M HN 0.703 nan 8.290 nan 0.000 0.451 81 S N 3.304 119.158 115.700 0.256 0.000 2.538 81 S HA 0.885 5.355 4.470 0.000 0.000 0.288 81 S C -1.833 172.947 174.600 0.300 0.000 1.108 81 S CA -0.538 57.849 58.200 0.310 0.000 0.971 81 S CB 1.851 65.134 63.200 0.138 0.000 1.041 81 S HN 0.627 nan 8.310 nan 0.000 0.483 82 V N 4.756 124.892 119.914 0.370 0.000 2.808 82 V HA 0.680 4.800 4.120 0.000 0.000 0.308 82 V C -0.558 175.680 176.094 0.239 0.000 1.099 82 V CA -0.540 61.938 62.300 0.296 0.000 0.920 82 V CB 2.148 34.192 31.823 0.368 0.000 1.014 82 V HN 0.855 nan 8.190 nan 0.000 0.425 83 V N 3.277 123.293 119.914 0.169 0.000 2.919 83 V HA 0.683 4.803 4.120 0.000 0.000 0.316 83 V C -0.693 175.456 176.094 0.092 0.000 1.077 83 V CA -0.954 61.426 62.300 0.134 0.000 0.977 83 V CB 2.164 34.056 31.823 0.116 0.000 1.039 83 V HN 0.704 nan 8.190 nan 0.000 0.441 84 L N 3.213 124.474 121.223 0.063 0.000 2.264 84 L HA 0.508 4.848 4.340 0.000 0.000 0.289 84 L C -0.077 176.817 176.870 0.041 0.000 1.044 84 L CA -0.252 54.614 54.840 0.043 0.000 0.807 84 L CB 1.087 43.155 42.059 0.014 0.000 1.192 84 L HN 0.857 nan 8.230 nan 0.000 0.425 85 N N 2.586 121.309 118.700 0.039 0.000 2.434 85 N HA 0.191 4.931 4.740 0.000 0.000 0.266 85 N C 0.747 176.271 175.510 0.023 0.000 1.223 85 N CA 0.097 53.164 53.050 0.029 0.000 0.972 85 N CB 1.526 40.028 38.487 0.025 0.000 1.207 85 N HN 0.704 nan 8.380 nan 0.000 0.525 86 A N 0.430 123.261 122.820 0.018 0.000 1.972 86 A HA -0.163 4.157 4.320 0.000 0.000 0.219 86 A C 1.124 178.716 177.584 0.014 0.000 1.169 86 A CA 1.562 53.608 52.037 0.015 0.000 0.635 86 A CB -0.367 18.641 19.000 0.012 0.000 0.810 86 A HN 0.802 nan 8.150 nan 0.000 0.446 87 D N -2.033 118.376 120.400 0.015 0.000 2.336 87 D HA 0.264 4.904 4.640 0.000 0.000 0.228 87 D C 1.064 177.377 176.300 0.021 0.000 1.120 87 D CA 0.757 54.766 54.000 0.016 0.000 0.839 87 D CB -0.355 40.454 40.800 0.014 0.000 0.932 87 D HN 0.682 nan 8.370 nan 0.000 0.509 88 G N 0.313 109.127 108.800 0.024 0.000 2.179 88 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 88 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 88 G C 0.161 175.089 174.900 0.046 0.000 0.977 88 G CA 0.218 45.336 45.100 0.030 0.000 0.641 88 G HN 0.479 nan 8.290 nan 0.000 0.533 89 V N 0.951 120.893 119.914 0.047 0.000 2.583 89 V HA 0.596 4.716 4.120 0.000 0.000 0.287 89 V C 0.593 176.736 176.094 0.082 0.000 1.051 89 V CA -0.395 61.943 62.300 0.064 0.000 1.010 89 V CB 1.653 33.501 31.823 0.042 0.000 0.988 89 V HN 0.391 nan 8.190 nan 0.000 0.478 90 V N 7.729 127.726 119.914 0.139 0.000 2.364 90 V HA 0.608 4.728 4.120 0.000 0.000 0.272 90 V C 0.213 176.399 176.094 0.154 0.000 1.036 90 V CA 0.274 62.691 62.300 0.194 0.000 0.880 90 V CB 1.261 33.273 31.823 0.316 0.000 0.991 90 V HN 1.098 nan 8.190 nan 0.000 0.460 91 S N 3.538 119.284 115.700 0.076 0.000 2.661 91 S HA 1.033 5.503 4.470 0.000 0.000 0.285 91 S C -0.226 174.377 174.600 0.006 0.000 1.138 91 S CA 0.009 58.183 58.200 -0.044 0.000 0.855 91 S CB 2.577 65.740 63.200 -0.061 0.000 1.136 91 S HN 1.321 nan 8.310 nan 0.000 0.484 92 G N 0.864 109.633 108.800 -0.051 0.000 2.512 92 G HA2 0.331 4.291 3.960 0.000 0.000 0.181 92 G HA3 0.331 4.291 3.960 0.000 0.000 0.181 92 G C -2.211 172.673 174.900 -0.027 0.000 1.173 92 G CA -0.701 44.401 45.100 0.003 0.000 0.988 92 G HN 0.775 nan 8.290 nan 0.000 0.485 93 N N -0.305 118.405 118.700 0.017 0.000 2.225 93 N HA 0.609 5.349 4.740 0.000 0.000 0.298 93 N C -1.681 173.857 175.510 0.046 0.000 1.076 93 N CA -0.408 52.642 53.050 0.001 0.000 0.792 93 N CB 2.680 41.151 38.487 -0.026 0.000 1.498 93 N HN 0.569 nan 8.380 nan 0.000 0.474 94 L N 1.085 122.325 121.223 0.028 0.000 2.322 94 L HA 0.542 4.882 4.340 0.000 0.000 0.281 94 L C -0.458 176.409 176.870 -0.004 0.000 1.014 94 L CA -0.021 54.846 54.840 0.044 0.000 0.815 94 L CB 1.463 43.561 42.059 0.064 0.000 1.247 94 L HN 0.446 nan 8.230 nan 0.000 0.421 95 T N 5.290 119.831 114.554 -0.022 0.000 2.756 95 T HA 0.598 4.948 4.350 0.000 0.000 0.290 95 T C -0.238 174.410 174.700 -0.088 0.000 0.985 95 T CA -0.370 61.688 62.100 -0.069 0.000 0.955 95 T CB 0.990 69.806 68.868 -0.086 0.000 0.930 95 T HN 0.580 nan 8.240 nan 0.000 0.451 96 V N 2.030 121.880 119.914 -0.107 0.000 3.096 96 V HA 0.811 4.931 4.120 0.000 0.000 0.319 96 V C -2.828 173.158 176.094 -0.180 0.000 1.103 96 V CA -3.191 59.045 62.300 -0.107 0.000 1.016 96 V CB 1.207 32.995 31.823 -0.059 0.000 1.090 96 V HN 0.459 nan 8.190 nan 0.000 0.449 97 P HA 0.271 nan 4.420 nan 0.000 0.271 97 P C -0.700 176.498 177.300 -0.171 0.000 1.244 97 P CA -0.120 62.866 63.100 -0.191 0.000 0.793 97 P CB 0.124 31.779 31.700 -0.076 0.000 0.984 98 F N -0.389 119.554 119.950 -0.012 0.000 2.440 98 F HA 0.388 4.916 4.527 0.000 0.000 0.323 98 F C 1.990 177.785 175.800 -0.008 0.000 1.192 98 F CA 1.172 59.166 58.000 -0.010 0.000 1.252 98 F CB -0.805 38.189 39.000 -0.010 0.000 1.214 98 F HN 0.636 nan 8.300 nan 0.000 0.578 99 G N 1.148 110.081 108.800 0.221 0.000 2.141 99 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 99 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 99 G C -0.221 174.723 174.900 0.073 0.000 0.982 99 G CA -0.423 44.743 45.100 0.111 0.000 0.662 99 G HN 0.346 nan 8.290 nan 0.000 0.527 100 I N 0.887 121.500 120.570 0.073 0.000 2.365 100 I HA 0.365 4.535 4.170 0.000 0.000 0.291 100 I C 0.793 176.933 176.117 0.040 0.000 1.004 100 I CA -1.651 59.675 61.300 0.044 0.000 1.311 100 I CB 1.162 39.179 38.000 0.029 0.000 1.401 100 I HN 0.102 nan 8.210 nan 0.000 0.491 101 L N 7.777 129.018 121.223 0.030 0.000 2.597 101 L HA 0.046 4.387 4.340 0.000 0.000 0.271 101 L C 0.959 177.843 176.870 0.022 0.000 1.157 101 L CA 0.766 55.621 54.840 0.025 0.000 0.928 101 L CB 0.707 42.778 42.059 0.020 0.000 1.216 101 L HN 0.482 nan 8.230 nan 0.000 0.481 102 V N 3.421 123.348 119.914 0.022 0.000 2.667 102 V HA -0.157 3.963 4.120 0.000 0.000 0.252 102 V C 2.044 178.146 176.094 0.013 0.000 1.065 102 V CA 1.805 64.117 62.300 0.019 0.000 1.083 102 V CB -0.060 31.776 31.823 0.022 0.000 0.692 102 V HN 1.067 nan 8.190 nan 0.000 0.468 103 S N -1.465 114.242 115.700 0.012 0.000 2.496 103 S HA 0.068 4.538 4.470 0.000 0.000 0.224 103 S C 0.853 175.459 174.600 0.009 0.000 0.996 103 S CA 0.220 58.425 58.200 0.009 0.000 0.927 103 S CB -0.063 63.142 63.200 0.008 0.000 0.774 103 S HN 0.528 nan 8.310 nan 0.000 0.524 104 K N 2.286 122.693 120.400 0.012 0.000 2.110 104 K HA 0.487 4.807 4.320 0.000 0.000 0.263 104 K C -2.888 173.720 176.600 0.013 0.000 0.975 104 K CA -2.298 53.997 56.287 0.013 0.000 0.895 104 K CB 0.855 33.363 32.500 0.015 0.000 1.060 104 K HN 0.099 nan 8.250 nan 0.000 0.448 105 P HA 0.114 nan 4.420 nan 0.000 0.274 105 P C -0.863 176.447 177.300 0.018 0.000 1.246 105 P CA -0.585 62.522 63.100 0.012 0.000 0.795 105 P CB 0.589 32.296 31.700 0.013 0.000 1.006 106 V N 2.519 122.443 119.914 0.017 0.000 2.370 106 V HA 0.359 4.479 4.120 0.000 0.000 0.279 106 V C 0.448 176.562 176.094 0.035 0.000 1.029 106 V CA -0.357 61.958 62.300 0.025 0.000 0.870 106 V CB 0.722 32.557 31.823 0.020 0.000 0.984 106 V HN 0.434 nan 8.190 nan 0.000 0.451 107 R N 4.101 124.631 120.500 0.050 0.000 2.393 107 R HA 0.713 5.053 4.340 0.000 0.000 0.310 107 R C -1.234 175.124 176.300 0.096 0.000 0.968 107 R CA -0.390 55.750 56.100 0.065 0.000 0.867 107 R CB 1.393 31.731 30.300 0.063 0.000 1.124 107 R HN 0.545 nan 8.270 nan 0.000 0.450 108 L N 2.223 123.520 121.223 0.124 0.000 2.313 108 L HA 0.478 4.818 4.340 0.000 0.000 0.283 108 L C -0.503 176.521 176.870 0.257 0.000 1.013 108 L CA -0.052 54.904 54.840 0.192 0.000 0.816 108 L CB 1.718 43.906 42.059 0.215 0.000 1.236 108 L HN 0.517 nan 8.230 nan 0.000 0.419 109 Q N 2.235 122.168 119.800 0.221 0.000 2.289 109 Q HA 0.534 4.874 4.340 0.000 0.000 0.270 109 Q C -1.679 174.371 176.000 0.085 0.000 1.038 109 Q CA -0.724 55.174 55.803 0.159 0.000 0.812 109 Q CB 2.516 31.312 28.738 0.098 0.000 1.300 109 Q HN 0.407 nan 8.270 nan 0.000 0.427 110 V N 5.391 125.277 119.914 -0.046 0.000 2.372 110 V HA 0.121 4.241 4.120 0.000 0.000 0.261 110 V C 0.399 176.441 176.094 -0.087 0.000 1.055 110 V CA 0.122 62.348 62.300 -0.123 0.000 0.930 110 V CB 0.296 31.927 31.823 -0.319 0.000 1.031 110 V HN 0.986 nan 8.190 nan 0.000 0.479 111 D N 3.970 124.345 120.400 -0.042 0.000 3.996 111 D HA -0.280 4.360 4.640 0.000 0.000 0.140 111 D C 0.986 177.257 176.300 -0.048 0.000 0.829 111 D CA 2.053 56.017 54.000 -0.060 0.000 1.111 111 D CB -0.159 40.588 40.800 -0.089 0.000 0.516 111 D HN 0.790 nan 8.370 nan 0.000 0.517 112 E N 1.042 121.207 120.200 -0.059 0.000 2.498 112 E HA 0.360 4.710 4.350 0.000 0.000 0.203 112 E C 0.968 177.545 176.600 -0.038 0.000 1.013 112 E CA 0.273 56.647 56.400 -0.043 0.000 0.927 112 E CB 0.723 30.394 29.700 -0.048 0.000 1.012 112 E HN 0.344 nan 8.360 nan 0.000 0.482 113 G N 1.143 109.911 108.800 -0.053 0.000 2.667 113 G HA2 -0.025 3.935 3.960 0.000 0.000 0.250 113 G HA3 -0.025 3.935 3.960 0.000 0.000 0.250 113 G C 0.574 175.456 174.900 -0.031 0.000 1.212 113 G CA -0.315 44.751 45.100 -0.055 0.000 0.874 113 G HN -0.008 nan 8.290 nan 0.000 0.561 114 K N 0.031 120.416 120.400 -0.024 0.000 2.355 114 K HA 0.222 4.542 4.320 0.000 0.000 0.198 114 K C 1.013 177.625 176.600 0.021 0.000 1.039 114 K CA 0.008 56.297 56.287 0.003 0.000 1.075 114 K CB 0.996 33.498 32.500 0.003 0.000 0.870 114 K HN 0.428 nan 8.250 nan 0.000 0.540 115 A N 2.139 124.958 122.820 -0.001 0.000 2.444 115 A HA 0.326 4.646 4.320 0.000 0.000 0.287 115 A C -0.201 177.461 177.584 0.130 0.000 1.195 115 A CA 0.041 52.103 52.037 0.041 0.000 0.858 115 A CB 0.063 19.044 19.000 -0.033 0.000 1.117 115 A HN -0.026 nan 8.150 nan 0.000 0.521 116 V N 4.755 124.809 119.914 0.232 0.000 2.686 116 V HA 0.385 4.505 4.120 0.000 0.000 0.306 116 V C -0.312 175.927 176.094 0.242 0.000 1.065 116 V CA -0.359 62.093 62.300 0.254 0.000 0.894 116 V CB 1.981 33.881 31.823 0.128 0.000 1.004 116 V HN 0.796 nan 8.190 nan 0.000 0.424 117 I N 3.361 124.055 120.570 0.205 0.000 2.377 117 I HA 0.452 4.622 4.170 0.000 0.000 0.293 117 I C -0.016 176.122 176.117 0.034 0.000 0.987 117 I CA -0.363 60.955 61.300 0.031 0.000 1.185 117 I CB 1.820 39.713 38.000 -0.178 0.000 1.341 117 I HN 0.636 nan 8.210 nan 0.000 0.455 118 E N 4.221 124.427 120.200 0.011 0.000 2.133 118 E HA 0.473 4.823 4.350 0.000 0.000 0.274 118 E C -0.817 175.773 176.600 -0.017 0.000 0.930 118 E CA -0.189 56.215 56.400 0.008 0.000 0.770 118 E CB 1.742 31.451 29.700 0.015 0.000 1.104 118 E HN 0.600 nan 8.360 nan 0.000 0.403 119 T N 1.435 115.980 114.554 -0.016 0.000 2.647 119 T HA 0.817 5.167 4.350 0.000 0.000 0.295 119 T C -0.877 173.814 174.700 -0.016 0.000 1.126 119 T CA -0.157 61.925 62.100 -0.030 0.000 1.040 119 T CB 1.526 70.357 68.868 -0.061 0.000 1.472 119 T HN 0.521 nan 8.240 nan 0.000 0.500 120 G N 0.203 108.991 108.800 -0.021 0.000 2.708 120 G HA2 0.639 4.599 3.960 0.000 0.000 0.289 120 G HA3 0.639 4.599 3.960 0.000 0.000 0.289 120 G C -1.211 173.680 174.900 -0.014 0.000 1.416 120 G CA -0.886 44.207 45.100 -0.012 0.000 0.829 120 G HN 0.868 nan 8.290 nan 0.000 0.480 121 I N 0.798 121.364 120.570 -0.007 0.000 2.533 121 I HA 0.139 4.310 4.170 0.000 0.000 0.284 121 I C 1.749 177.861 176.117 -0.008 0.000 1.109 121 I CA -0.079 61.217 61.300 -0.007 0.000 1.412 121 I CB 1.460 39.462 38.000 0.003 0.000 1.396 121 I HN 0.691 nan 8.210 nan 0.000 0.543 122 R N 3.455 123.947 120.500 -0.013 0.000 2.090 122 R HA 0.077 4.418 4.340 0.000 0.000 0.219 122 R C 0.585 176.883 176.300 -0.004 0.000 1.100 122 R CA 0.918 57.011 56.100 -0.013 0.000 0.991 122 R CB 0.451 30.738 30.300 -0.021 0.000 0.893 122 R HN 0.757 nan 8.270 nan 0.000 0.443 123 T N -1.772 112.781 114.554 -0.001 0.000 2.749 123 T HA 0.441 4.791 4.350 0.000 0.000 0.310 123 T C -1.805 172.909 174.700 0.023 0.000 1.496 123 T CA -0.837 61.270 62.100 0.012 0.000 1.006 123 T CB 1.180 70.052 68.868 0.006 0.000 1.457 123 T HN 0.210 nan 8.240 nan 0.000 0.497 124 c N 2.323 120.955 118.600 0.053 0.000 2.561 124 c HA 0.953 5.523 4.570 0.000 0.000 0.319 124 c C 0.138 174.295 174.090 0.111 0.000 1.198 124 c CA -0.697 55.689 56.329 0.096 0.000 1.665 124 c CB 0.620 43.249 42.510 0.198 0.000 2.258 124 c HN 0.856 nan 8.230 nan 0.000 0.493 125 V N -0.292 119.693 119.914 0.118 0.000 3.155 125 V HA 0.642 4.762 4.120 0.000 0.000 0.313 125 V C -2.434 173.789 176.094 0.214 0.000 1.162 125 V CA -1.906 60.459 62.300 0.109 0.000 1.048 125 V CB 0.825 32.670 31.823 0.036 0.000 1.092 125 V HN 0.531 nan 8.190 nan 0.000 0.447 126 P HA -0.115 nan 4.420 nan 0.000 0.217 126 P C 1.414 178.849 177.300 0.225 0.000 1.148 126 P CA 2.395 65.644 63.100 0.248 0.000 0.828 126 P CB -0.002 31.767 31.700 0.115 0.000 0.783 127 A N -1.554 121.298 122.820 0.054 0.000 2.119 127 A HA 0.389 4.709 4.320 0.000 0.000 0.217 127 A C 1.251 178.683 177.584 -0.253 0.000 1.153 127 A CA 1.433 53.434 52.037 -0.060 0.000 0.692 127 A CB -0.816 18.149 19.000 -0.059 0.000 0.799 127 A HN 0.372 nan 8.150 nan 0.000 0.458 128 G N -2.722 105.843 108.800 -0.392 0.000 2.302 128 G HA2 0.167 4.127 3.960 0.000 0.000 0.276 128 G HA3 0.167 4.127 3.960 0.000 0.000 0.276 128 G C -0.866 173.813 174.900 -0.367 0.000 1.316 128 G CA -0.354 44.262 45.100 -0.807 0.000 0.988 128 G HN 0.520 nan 8.290 nan 0.000 0.479 129 c N 1.069 119.491 118.600 -0.296 0.000 2.330 129 c HA 0.668 5.238 4.570 0.000 0.000 0.344 129 c C 0.477 174.519 174.090 -0.079 0.000 1.273 129 c CA -0.670 55.597 56.329 -0.103 0.000 1.879 129 c CB -0.284 42.199 42.510 -0.046 0.000 2.376 129 c HN 0.494 nan 8.230 nan 0.000 0.534 130 I N 4.389 124.932 120.570 -0.045 0.000 2.315 130 I HA 0.313 4.483 4.170 0.000 0.000 0.291 130 I C -0.039 176.059 176.117 -0.032 0.000 1.006 130 I CA -0.153 61.122 61.300 -0.042 0.000 1.265 130 I CB 0.940 38.917 38.000 -0.038 0.000 1.387 130 I HN 0.305 nan 8.210 nan 0.000 0.475 131 V N 8.939 128.835 119.914 -0.031 0.000 2.350 131 V HA 0.317 4.438 4.120 0.000 0.000 0.285 131 V C -2.273 173.796 176.094 -0.043 0.000 1.014 131 V CA -1.733 60.549 62.300 -0.030 0.000 0.831 131 V CB 1.611 33.424 31.823 -0.017 0.000 1.000 131 V HN 0.568 nan 8.190 nan 0.000 0.433 132 P HA 0.441 nan 4.420 nan 0.000 0.275 132 P C -0.723 176.495 177.300 -0.136 0.000 1.227 132 P CA -0.056 62.994 63.100 -0.084 0.000 0.781 132 P CB 0.611 32.266 31.700 -0.075 0.000 0.906 133 I N -0.371 120.074 120.570 -0.209 0.000 2.619 133 I HA 0.661 4.831 4.170 0.000 0.000 0.292 133 I C -1.098 174.690 176.117 -0.549 0.000 1.100 133 I CA -1.227 59.825 61.300 -0.413 0.000 1.043 133 I CB 2.495 40.197 38.000 -0.497 0.000 1.239 133 I HN -0.080 nan 8.210 nan 0.000 0.420 134 V N 5.711 125.263 119.914 -0.603 0.000 2.483 134 V HA 0.493 4.613 4.120 0.000 0.000 0.297 134 V C -0.806 174.984 176.094 -0.506 0.000 1.027 134 V CA -0.337 61.688 62.300 -0.458 0.000 0.855 134 V CB 1.717 33.414 31.823 -0.210 0.000 0.995 134 V HN 0.545 nan 8.190 nan 0.000 0.424 135 F N 3.132 123.057 119.950 -0.042 0.000 2.411 135 F HA 0.493 5.020 4.527 -0.000 0.000 0.352 135 F C 0.594 176.414 175.800 0.033 0.000 1.123 135 F CA -0.969 57.010 58.000 -0.034 0.000 1.044 135 F CB 1.402 40.440 39.000 0.062 0.000 1.135 135 F HN 0.666 nan 8.300 nan 0.000 0.461 136 D N 1.884 122.420 120.400 0.228 0.000 2.398 136 D HA 0.134 4.774 4.640 0.000 0.000 0.247 136 D C 0.853 177.261 176.300 0.180 0.000 1.227 136 D CA -0.606 53.492 54.000 0.163 0.000 0.980 136 D CB 0.790 41.661 40.800 0.119 0.000 1.106 136 D HN 0.361 nan 8.370 nan 0.000 0.493 137 K N 0.213 120.684 120.400 0.118 0.000 2.113 137 K HA -0.216 4.104 4.320 0.000 0.000 0.208 137 K C 1.545 178.194 176.600 0.081 0.000 1.047 137 K CA 1.702 58.043 56.287 0.091 0.000 0.928 137 K CB -0.520 32.016 32.500 0.060 0.000 0.716 137 K HN 0.464 nan 8.250 nan 0.000 0.446 138 N N -0.139 118.613 118.700 0.087 0.000 2.188 138 N HA -0.156 4.584 4.740 0.000 0.000 0.184 138 N C 1.732 177.270 175.510 0.046 0.000 1.018 138 N CA 0.772 53.855 53.050 0.055 0.000 0.858 138 N CB -0.167 38.354 38.487 0.057 0.000 0.989 138 N HN 0.167 nan 8.380 nan 0.000 0.426 139 Y N 0.917 121.223 120.300 0.010 0.000 2.263 139 Y HA -0.071 4.479 4.550 0.000 0.000 0.292 139 Y C 2.061 177.877 175.900 -0.141 0.000 1.130 139 Y CA 0.765 58.846 58.100 -0.030 0.000 1.179 139 Y CB -0.151 38.360 38.460 0.085 0.000 0.998 139 Y HN -0.154 nan 8.280 nan 0.000 0.532 140 V N -0.214 119.767 119.914 0.111 0.000 2.343 140 V HA -0.354 3.766 4.120 0.000 0.000 0.247 140 V C 2.535 178.593 176.094 -0.061 0.000 1.051 140 V CA 1.833 64.149 62.300 0.026 0.000 1.036 140 V CB -1.359 30.539 31.823 0.126 0.000 0.654 140 V HN 0.516 nan 8.190 nan 0.000 0.451 141 A N -0.292 122.499 122.820 -0.048 0.000 1.972 141 A HA -0.071 4.249 4.320 0.000 0.000 0.219 141 A C 2.378 179.874 177.584 -0.147 0.000 1.169 141 A CA 1.933 53.926 52.037 -0.074 0.000 0.635 141 A CB -0.604 18.369 19.000 -0.046 0.000 0.810 141 A HN 0.569 nan 8.150 nan 0.000 0.446 142 A N -0.699 121.984 122.820 -0.227 0.000 1.897 142 A HA 0.069 4.389 4.320 0.000 0.000 0.215 142 A C 1.941 179.299 177.584 -0.377 0.000 1.181 142 A CA 1.453 53.300 52.037 -0.317 0.000 0.620 142 A CB -0.446 18.271 19.000 -0.473 0.000 0.821 142 A HN 0.369 nan 8.150 nan 0.000 0.443 143 L N 0.101 121.029 121.223 -0.492 0.000 2.083 143 L HA -0.110 4.230 4.340 0.000 0.000 0.209 143 L C 2.549 179.073 176.870 -0.576 0.000 1.083 143 L CA 1.672 56.076 54.840 -0.727 0.000 0.752 143 L CB -1.030 40.294 42.059 -1.226 0.000 0.899 143 L HN 0.389 nan 8.230 nan 0.000 0.433 144 R N -1.037 119.286 120.500 -0.294 0.000 2.115 144 R HA -0.033 4.307 4.340 0.000 0.000 0.230 144 R C 1.931 178.174 176.300 -0.095 0.000 1.111 144 R CA 1.193 57.238 56.100 -0.091 0.000 0.976 144 R CB -0.338 29.950 30.300 -0.021 0.000 0.870 144 R HN 0.331 nan 8.270 nan 0.000 0.445 145 A N 0.812 123.555 122.820 -0.129 0.000 2.238 145 A HA 0.225 4.545 4.320 0.000 0.000 0.210 145 A C 1.065 178.587 177.584 -0.103 0.000 1.179 145 A CA 0.284 52.262 52.037 -0.098 0.000 0.827 145 A CB 0.161 19.105 19.000 -0.095 0.000 0.856 145 A HN 0.308 nan 8.150 nan 0.000 0.488 146 G N -1.041 107.673 108.800 -0.144 0.000 2.528 146 G HA2 0.429 4.389 3.960 0.000 0.000 0.289 146 G HA3 0.429 4.389 3.960 0.000 0.000 0.289 146 G C 0.432 175.304 174.900 -0.047 0.000 1.192 146 G CA -0.306 44.723 45.100 -0.119 0.000 0.921 146 G HN 0.242 nan 8.290 nan 0.000 0.512 147 K N -1.507 118.897 120.400 0.006 0.000 2.306 147 K HA 0.166 4.486 4.320 0.000 0.000 0.200 147 K C 0.322 177.096 176.600 0.291 0.000 1.083 147 K CA 0.389 56.749 56.287 0.121 0.000 0.959 147 K CB 0.391 32.939 32.500 0.081 0.000 0.994 147 K HN 0.588 nan 8.250 nan 0.000 0.492 148 H N -0.403 118.633 119.070 -0.057 0.000 2.717 148 H HA 0.248 4.804 4.556 0.000 0.000 0.366 148 H C -1.630 173.704 175.328 0.009 0.000 1.132 148 H CA -1.137 54.898 56.048 -0.022 0.000 1.180 148 H CB 2.363 32.045 29.762 -0.133 0.000 1.678 148 H HN -0.133 nan 8.280 nan 0.000 0.537 149 L N 3.770 125.108 121.223 0.191 0.000 2.272 149 L HA 0.253 4.593 4.340 0.000 0.000 0.284 149 L C -0.341 176.671 176.870 0.236 0.000 1.045 149 L CA -0.341 54.600 54.840 0.168 0.000 0.842 149 L CB 0.087 42.243 42.059 0.162 0.000 1.224 149 L HN 0.410 nan 8.230 nan 0.000 0.430 150 K N 4.846 125.370 120.400 0.207 0.000 2.298 150 K HA 0.429 4.749 4.320 0.000 0.000 0.280 150 K C -1.016 175.695 176.600 0.185 0.000 1.032 150 K CA -0.641 55.779 56.287 0.221 0.000 0.958 150 K CB 0.951 33.545 32.500 0.158 0.000 0.978 150 K HN 0.342 nan 8.250 nan 0.000 0.472 151 L N 1.853 123.180 121.223 0.175 0.000 2.334 151 L HA 0.571 4.911 4.340 0.000 0.000 0.276 151 L C -0.211 176.718 176.870 0.099 0.000 1.014 151 L CA -0.692 54.222 54.840 0.124 0.000 0.815 151 L CB 1.306 43.422 42.059 0.095 0.000 1.268 151 L HN 0.755 nan 8.230 nan 0.000 0.428 152 A N 5.343 128.211 122.820 0.080 0.000 2.359 152 A HA 0.924 5.244 4.320 0.000 0.000 0.303 152 A C -0.511 177.102 177.584 0.047 0.000 1.066 152 A CA -0.472 51.602 52.037 0.062 0.000 0.730 152 A CB 1.556 20.593 19.000 0.061 0.000 1.211 152 A HN 0.767 nan 8.150 nan 0.000 0.439 153 M N 0.080 119.703 119.600 0.038 0.000 2.843 153 M HA 0.720 5.200 4.480 0.000 0.000 0.273 153 M C -1.189 175.127 176.300 0.027 0.000 1.286 153 M CA -0.550 54.768 55.300 0.030 0.000 0.807 153 M CB 1.765 34.379 32.600 0.024 0.000 1.684 153 M HN 0.321 nan 8.290 nan 0.000 0.458 154 T N 1.757 116.325 114.554 0.023 0.000 2.797 154 T HA 0.651 5.001 4.350 0.000 0.000 0.279 154 T C -0.188 174.525 174.700 0.023 0.000 0.991 154 T CA -0.530 61.583 62.100 0.022 0.000 0.979 154 T CB 1.224 70.104 68.868 0.020 0.000 0.943 154 T HN 0.495 nan 8.240 nan 0.000 0.444 155 I N 2.306 122.889 120.570 0.023 0.000 2.441 155 I HA 0.362 4.532 4.170 0.000 0.000 0.287 155 I C 0.891 177.021 176.117 0.023 0.000 1.049 155 I CA -0.713 60.601 61.300 0.025 0.000 1.381 155 I CB 0.876 38.890 38.000 0.024 0.000 1.409 155 I HN 0.686 nan 8.210 nan 0.000 0.523 156 A N 6.321 129.157 122.820 0.026 0.000 2.906 156 A HA 0.643 4.963 4.320 0.000 0.000 0.289 156 A C 0.228 177.824 177.584 0.019 0.000 1.675 156 A CA -0.015 52.035 52.037 0.022 0.000 1.372 156 A CB -0.631 18.383 19.000 0.024 0.000 1.091 156 A HN 0.828 nan 8.150 nan 0.000 0.579 157 A N 3.070 125.899 122.820 0.016 0.000 2.594 157 A HA 0.829 5.149 4.320 0.000 0.000 0.291 157 A C -3.147 174.444 177.584 0.011 0.000 1.105 157 A CA -1.654 50.391 52.037 0.013 0.000 0.694 157 A CB 0.729 19.738 19.000 0.015 0.000 1.291 157 A HN 0.380 nan 8.150 nan 0.000 0.410 158 P HA 0.331 nan 4.420 nan 0.000 0.260 158 P C 0.994 178.300 177.300 0.009 0.000 1.185 158 P CA 2.138 65.243 63.100 0.008 0.000 0.763 158 P CB 0.534 32.238 31.700 0.007 0.000 0.776 159 G N 2.610 111.415 108.800 0.009 0.000 2.213 159 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 159 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 159 G C 0.100 175.007 174.900 0.011 0.000 0.991 159 G CA 0.044 45.149 45.100 0.010 0.000 0.629 159 G HN 0.568 nan 8.290 nan 0.000 0.517 160 E N 0.018 120.225 120.200 0.012 0.000 2.273 160 E HA -0.155 4.195 4.350 0.000 0.000 0.177 160 E C -2.250 174.360 176.600 0.016 0.000 1.511 160 E CA 0.586 56.995 56.400 0.014 0.000 0.675 160 E CB -0.923 28.785 29.700 0.013 0.000 1.094 160 E HN 0.568 nan 8.360 nan 0.000 0.348 161 P HA 0.171 nan 4.420 nan 0.000 0.275 161 P C -2.388 174.924 177.300 0.020 0.000 1.228 161 P CA -1.260 61.851 63.100 0.018 0.000 0.786 161 P CB 0.357 32.067 31.700 0.017 0.000 0.927 162 P HA 0.197 nan 4.420 nan 0.000 0.278 162 P C -1.111 176.205 177.300 0.027 0.000 1.238 162 P CA -0.247 62.868 63.100 0.025 0.000 0.794 162 P CB 0.633 32.349 31.700 0.027 0.000 0.955 163 L N 3.458 124.698 121.223 0.029 0.000 2.318 163 L HA 0.426 4.766 4.340 0.000 0.000 0.277 163 L C 0.333 177.227 176.870 0.041 0.000 1.008 163 L CA 0.180 55.038 54.840 0.030 0.000 0.846 163 L CB 0.317 42.389 42.059 0.022 0.000 1.220 163 L HN 0.169 nan 8.230 nan 0.000 0.423 164 N N 1.513 120.243 118.700 0.051 0.000 2.159 164 N HA 0.050 4.790 4.740 0.000 0.000 0.217 164 N C 0.227 175.799 175.510 0.103 0.000 1.223 164 N CA 0.401 53.493 53.050 0.070 0.000 0.896 164 N CB 0.535 39.059 38.487 0.062 0.000 1.064 164 N HN 0.715 nan 8.380 nan 0.000 0.518 165 D N -0.287 120.171 120.400 0.097 0.000 2.339 165 D HA 0.032 4.672 4.640 0.000 0.000 0.217 165 D C 0.295 176.692 176.300 0.161 0.000 1.050 165 D CA -0.083 54.007 54.000 0.150 0.000 0.856 165 D CB 0.128 40.995 40.800 0.112 0.000 0.922 165 D HN -0.051 nan 8.370 nan 0.000 0.518 166 L N 0.945 122.210 121.223 0.070 0.000 2.375 166 L HA 0.501 4.841 4.340 0.000 0.000 0.271 166 L C -0.226 176.685 176.870 0.068 0.000 1.107 166 L CA -0.634 54.156 54.840 -0.084 0.000 0.806 166 L CB 0.597 42.607 42.059 -0.082 0.000 1.146 166 L HN 0.096 nan 8.230 nan 0.000 0.447 167 F N 0.340 120.313 119.950 0.039 0.000 2.741 167 F HA 0.782 5.309 4.527 0.000 0.000 0.313 167 F C -1.245 174.555 175.800 -0.001 0.000 1.153 167 F CA -1.345 56.681 58.000 0.044 0.000 0.931 167 F CB 1.142 40.191 39.000 0.082 0.000 1.335 167 F HN 0.002 nan 8.300 nan 0.000 0.460 168 V N 1.792 121.877 119.914 0.286 0.000 2.487 168 V HA 0.379 4.499 4.120 0.000 0.000 0.298 168 V C -0.607 175.618 176.094 0.218 0.000 1.028 168 V CA -0.727 61.691 62.300 0.197 0.000 0.860 168 V CB 1.529 33.484 31.823 0.221 0.000 0.991 168 V HN 0.784 nan 8.190 nan 0.000 0.427 169 Q N 3.820 123.704 119.800 0.140 0.000 2.304 169 Q HA 0.375 4.715 4.340 0.000 0.000 0.260 169 Q C 0.271 176.480 176.000 0.348 0.000 0.965 169 Q CA -0.108 55.729 55.803 0.056 0.000 0.898 169 Q CB 1.315 30.058 28.738 0.008 0.000 1.196 169 Q HN 0.649 nan 8.270 nan 0.000 0.402 170 L N 1.584 122.988 121.223 0.301 0.000 2.667 170 L HA 0.125 4.465 4.340 0.000 0.000 0.232 170 L C 0.677 177.734 176.870 0.311 0.000 1.138 170 L CA -0.208 54.857 54.840 0.374 0.000 0.921 170 L CB 0.011 42.113 42.059 0.072 0.000 1.180 170 L HN 0.655 nan 8.230 nan 0.000 0.487 171 N N 1.536 120.419 118.700 0.305 0.000 2.429 171 N HA 0.018 4.758 4.740 0.000 0.000 0.271 171 N C 0.975 176.679 175.510 0.323 0.000 1.272 171 N CA 1.224 54.417 53.050 0.239 0.000 0.921 171 N CB 0.723 39.316 38.487 0.176 0.000 1.128 171 N HN 0.407 nan 8.380 nan 0.000 0.481 172 G N 3.870 112.797 108.800 0.211 0.000 2.179 172 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 172 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 172 G C 0.521 175.425 174.900 0.006 0.000 0.990 172 G CA 0.132 45.345 45.100 0.189 0.000 0.646 172 G HN 0.598 nan 8.290 nan 0.000 0.517 173 F N 2.076 121.827 119.950 -0.331 0.000 2.095 173 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 173 F C 2.642 178.195 175.800 -0.411 0.000 1.104 173 F CA 2.753 60.338 58.000 -0.691 0.000 1.232 173 F CB -0.232 38.358 39.000 -0.683 0.000 0.987 173 F HN 0.241 nan 8.300 nan 0.000 0.475 174 S N 0.216 115.918 115.700 0.003 0.000 2.356 174 S HA -0.207 4.263 4.470 0.000 0.000 0.223 174 S C 1.918 176.416 174.600 -0.170 0.000 1.032 174 S CA 1.690 59.868 58.200 -0.036 0.000 1.005 174 S CB -0.487 62.716 63.200 0.006 0.000 0.867 174 S HN 0.464 nan 8.310 nan 0.000 0.449 175 N N 1.607 120.210 118.700 -0.161 0.000 2.166 175 N HA 0.023 4.763 4.740 0.000 0.000 0.186 175 N C 1.777 176.928 175.510 -0.599 0.000 1.019 175 N CA 1.269 54.168 53.050 -0.251 0.000 0.856 175 N CB -0.735 37.716 38.487 -0.060 0.000 0.993 175 N HN 0.488 nan 8.380 nan 0.000 0.426 176 A N 0.625 123.101 122.820 -0.574 0.000 1.930 176 A HA -0.043 4.277 4.320 0.000 0.000 0.217 176 A C 2.172 179.432 177.584 -0.539 0.000 1.175 176 A CA 0.773 52.415 52.037 -0.658 0.000 0.627 176 A CB -0.529 18.268 19.000 -0.338 0.000 0.815 176 A HN 0.214 nan 8.150 nan 0.000 0.443 177 L N 0.358 121.257 121.223 -0.540 0.000 2.109 177 L HA -0.092 4.248 4.340 0.000 0.000 0.207 177 L C 1.739 178.444 176.870 -0.275 0.000 1.086 177 L CA 1.885 56.470 54.840 -0.425 0.000 0.760 177 L CB -0.839 40.953 42.059 -0.446 0.000 0.910 177 L HN 0.297 nan 8.230 nan 0.000 0.437 178 N N -0.035 118.504 118.700 -0.268 0.000 2.104 178 N HA -0.229 4.511 4.740 0.000 0.000 0.190 178 N C 1.996 177.385 175.510 -0.203 0.000 1.024 178 N CA 1.260 54.191 53.050 -0.198 0.000 0.853 178 N CB -0.357 38.024 38.487 -0.177 0.000 1.008 178 N HN 0.230 nan 8.380 nan 0.000 0.424 179 R N 1.223 121.537 120.500 -0.311 0.000 2.096 179 R HA 0.104 4.444 4.340 0.000 0.000 0.235 179 R C 2.104 178.310 176.300 -0.155 0.000 1.127 179 R CA 0.874 56.823 56.100 -0.253 0.000 0.968 179 R CB -0.712 29.335 30.300 -0.422 0.000 0.861 179 R HN 0.231 nan 8.270 nan 0.000 0.440 180 L N -0.182 120.938 121.223 -0.172 0.000 2.083 180 L HA -0.148 4.192 4.340 0.000 0.000 0.209 180 L C 2.267 179.095 176.870 -0.071 0.000 1.083 180 L CA 1.370 56.148 54.840 -0.103 0.000 0.752 180 L CB -0.403 41.590 42.059 -0.109 0.000 0.899 180 L HN 0.227 nan 8.230 nan 0.000 0.433 181 I N -0.098 120.422 120.570 -0.084 0.000 2.252 181 I HA -0.256 3.914 4.170 0.000 0.000 0.245 181 I C 2.784 178.876 176.117 -0.043 0.000 1.102 181 I CA 1.192 62.459 61.300 -0.055 0.000 1.385 181 I CB -0.424 37.541 38.000 -0.058 0.000 1.064 181 I HN 0.167 nan 8.210 nan 0.000 0.414 182 A N 0.651 123.439 122.820 -0.053 0.000 1.972 182 A HA -0.121 4.199 4.320 0.000 0.000 0.219 182 A C 2.259 179.829 177.584 -0.023 0.000 1.169 182 A CA 1.347 53.362 52.037 -0.036 0.000 0.635 182 A CB -0.747 18.229 19.000 -0.040 0.000 0.810 182 A HN 0.398 nan 8.150 nan 0.000 0.446 183 L N -1.008 120.199 121.223 -0.026 0.000 2.291 183 L HA -0.137 4.204 4.340 0.000 0.000 0.214 183 L C 2.747 179.614 176.870 -0.005 0.000 1.120 183 L CA 0.791 55.623 54.840 -0.012 0.000 0.799 183 L CB -0.304 41.747 42.059 -0.013 0.000 0.925 183 L HN 0.468 nan 8.230 nan 0.000 0.446 184 Q N 0.040 119.835 119.800 -0.008 0.000 2.123 184 Q HA -0.190 4.150 4.340 0.000 0.000 0.199 184 Q C 2.057 178.057 176.000 -0.001 0.000 0.966 184 Q CA 1.258 57.060 55.803 -0.001 0.000 0.845 184 Q CB 0.135 28.871 28.738 -0.002 0.000 0.907 184 Q HN 0.468 nan 8.270 nan 0.000 0.439 185 K N 0.383 120.780 120.400 -0.005 0.000 2.155 185 K HA -0.045 4.275 4.320 0.000 0.000 0.203 185 K C 0.677 177.276 176.600 -0.001 0.000 1.052 185 K CA 0.521 56.806 56.287 -0.003 0.000 0.948 185 K CB 0.139 32.635 32.500 -0.006 0.000 0.728 185 K HN 0.231 nan 8.250 nan 0.000 0.448 186 E N 0.000 120.200 120.200 -0.001 0.000 2.725 186 E HA 0.000 4.350 4.350 0.000 0.000 0.291 186 E CA 0.000 56.401 56.400 0.002 0.000 0.976 186 E CB 0.000 29.701 29.700 0.002 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440