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 2z6k_1_A DATA FIRST_RESID 42 DATA SEQUENCE RAQHIVPCTI SQLLSATLVD EVFRIGNVEI SQVTIVGIIR HAEKAPTNIV DATA SEQUENCE YKIDDMTAAP MDVRQWVDXX XXXXXNTVVP PETYVKVAGH LRSFQNKKSL DATA SEQUENCE VAFKIMPLED MNEFTTHILE VINAHMVLSK ANSQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 42 R C 0.000 176.265 176.300 -0.059 0.000 0.893 42 R CA 0.000 56.082 56.100 -0.029 0.000 0.921 42 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 43 A N 1.234 124.001 122.820 -0.087 0.000 2.301 43 A HA 0.439 4.759 4.320 -0.001 0.000 0.298 43 A C -0.730 176.633 177.584 -0.368 0.000 1.185 43 A CA -0.539 51.380 52.037 -0.196 0.000 0.830 43 A CB 0.826 19.724 19.000 -0.171 0.000 1.112 43 A HN 0.456 nan 8.150 nan 0.000 0.508 44 Q N 3.135 122.712 119.800 -0.372 0.000 2.523 44 Q HA 0.226 4.566 4.340 -0.001 0.000 0.251 44 Q C -0.668 175.168 176.000 -0.275 0.000 1.033 44 Q CA -0.273 55.353 55.803 -0.294 0.000 0.746 44 Q CB 0.765 29.445 28.738 -0.097 0.000 1.189 44 Q HN 0.835 nan 8.270 nan 0.000 0.508 45 H N 1.369 120.445 119.070 0.010 0.000 2.603 45 H HA 0.307 4.863 4.556 -0.000 0.000 0.370 45 H C 0.473 175.808 175.328 0.011 0.000 1.225 45 H CA -0.273 55.778 56.048 0.005 0.000 1.410 45 H CB 1.443 31.197 29.762 -0.013 0.000 1.495 45 H HN 0.427 nan 8.280 nan 0.000 0.602 46 I N 2.523 123.182 120.570 0.147 0.000 2.260 46 I HA -0.003 4.167 4.170 -0.001 0.000 0.297 46 I C -0.005 176.155 176.117 0.072 0.000 1.143 46 I CA -0.299 61.061 61.300 0.100 0.000 1.271 46 I CB 0.175 38.242 38.000 0.112 0.000 1.461 46 I HN 0.063 nan 8.210 nan 0.000 0.530 47 V N 9.283 129.225 119.914 0.046 0.000 2.427 47 V HA 0.146 4.265 4.120 -0.001 0.000 0.268 47 V C -1.715 174.387 176.094 0.013 0.000 1.046 47 V CA -1.447 60.843 62.300 -0.017 0.000 0.970 47 V CB 0.431 32.205 31.823 -0.081 0.000 1.001 47 V HN 0.538 nan 8.190 nan 0.000 0.476 48 P HA 0.223 nan 4.420 nan 0.000 0.268 48 P C -0.608 176.745 177.300 0.088 0.000 1.205 48 P CA -0.074 63.038 63.100 0.021 0.000 0.771 48 P CB 0.871 32.464 31.700 -0.177 0.000 0.858 49 C N 1.380 120.782 119.300 0.170 0.000 3.173 49 C HA 0.599 5.059 4.460 -0.001 0.000 0.310 49 C C 0.396 175.493 174.990 0.178 0.000 1.306 49 C CA -0.196 58.937 59.018 0.192 0.000 1.426 49 C CB 2.157 30.004 27.740 0.178 0.000 1.800 49 C HN 0.680 nan 8.230 nan 0.000 0.470 50 T N -1.120 113.476 114.554 0.070 0.000 2.934 50 T HA 0.568 4.917 4.350 -0.001 0.000 0.283 50 T C 0.992 175.710 174.700 0.031 0.000 1.005 50 T CA -0.551 61.588 62.100 0.064 0.000 1.041 50 T CB 0.635 69.513 68.868 0.017 0.000 1.042 50 T HN 0.482 nan 8.240 nan 0.000 0.505 51 I N 1.325 121.911 120.570 0.026 0.000 2.361 51 I HA -0.183 3.986 4.170 -0.001 0.000 0.251 51 I C 2.863 178.974 176.117 -0.009 0.000 1.133 51 I CA 1.510 62.812 61.300 0.004 0.000 1.413 51 I CB -0.447 37.553 38.000 0.001 0.000 1.073 51 I HN 0.877 nan 8.210 nan 0.000 0.424 52 S N 0.312 116.006 115.700 -0.009 0.000 2.419 52 S HA -0.240 4.229 4.470 -0.001 0.000 0.233 52 S C 1.868 176.450 174.600 -0.030 0.000 1.016 52 S CA 0.986 59.175 58.200 -0.018 0.000 0.974 52 S CB -0.471 62.718 63.200 -0.017 0.000 0.786 52 S HN 0.535 nan 8.310 nan 0.000 0.492 53 Q N 0.725 120.499 119.800 -0.043 0.000 2.123 53 Q HA 0.151 4.491 4.340 -0.001 0.000 0.199 53 Q C 2.270 178.254 176.000 -0.027 0.000 0.966 53 Q CA 1.185 56.956 55.803 -0.054 0.000 0.845 53 Q CB -0.367 28.308 28.738 -0.106 0.000 0.907 53 Q HN 0.545 nan 8.270 nan 0.000 0.439 54 L N 0.343 121.548 121.223 -0.030 0.000 2.027 54 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 54 L C 2.224 179.046 176.870 -0.079 0.000 1.074 54 L CA 1.004 55.804 54.840 -0.066 0.000 0.745 54 L CB -0.485 41.533 42.059 -0.068 0.000 0.898 54 L HN 0.264 nan 8.230 nan 0.000 0.433 55 L N -0.977 120.217 121.223 -0.047 0.000 2.353 55 L HA -0.132 4.207 4.340 -0.001 0.000 0.220 55 L C 2.303 179.166 176.870 -0.012 0.000 1.133 55 L CA 0.658 55.479 54.840 -0.032 0.000 0.798 55 L CB -0.434 41.615 42.059 -0.017 0.000 0.922 55 L HN 0.193 nan 8.230 nan 0.000 0.445 56 S N -0.519 115.176 115.700 -0.008 0.000 2.492 56 S HA 0.232 4.701 4.470 -0.001 0.000 0.218 56 S C 1.135 175.758 174.600 0.038 0.000 1.016 56 S CA 0.068 58.276 58.200 0.012 0.000 0.916 56 S CB 0.101 63.303 63.200 0.003 0.000 0.791 56 S HN 0.360 nan 8.310 nan 0.000 0.513 57 A N 2.151 124.994 122.820 0.037 0.000 2.540 57 A HA 0.430 4.750 4.320 -0.001 0.000 0.239 57 A C 0.394 178.101 177.584 0.205 0.000 1.061 57 A CA 0.445 52.546 52.037 0.107 0.000 0.758 57 A CB 0.026 19.069 19.000 0.072 0.000 0.991 57 A HN 0.254 nan 8.150 nan 0.000 0.502 58 T N 1.962 116.660 114.554 0.239 0.000 2.924 58 T HA 0.489 4.839 4.350 -0.001 0.000 0.291 58 T C -0.230 174.563 174.700 0.154 0.000 1.045 58 T CA -0.492 61.742 62.100 0.224 0.000 1.015 58 T CB 1.184 70.115 68.868 0.104 0.000 1.103 58 T HN 0.555 nan 8.240 nan 0.000 0.496 59 L N 2.521 123.722 121.223 -0.037 0.000 2.313 59 L HA 0.546 4.885 4.340 -0.001 0.000 0.282 59 L C -1.186 175.600 176.870 -0.140 0.000 1.092 59 L CA -0.186 54.480 54.840 -0.290 0.000 0.831 59 L CB 0.400 42.196 42.059 -0.438 0.000 1.159 59 L HN 0.360 nan 8.230 nan 0.000 0.442 60 V N 4.278 124.119 119.914 -0.121 0.000 2.462 60 V HA 0.205 4.325 4.120 -0.001 0.000 0.288 60 V C -0.322 175.735 176.094 -0.063 0.000 1.020 60 V CA -0.632 61.631 62.300 -0.061 0.000 0.857 60 V CB 1.338 33.152 31.823 -0.016 0.000 1.013 60 V HN 0.845 nan 8.190 nan 0.000 0.431 61 D N 4.323 124.687 120.400 -0.061 0.000 2.737 61 D HA -0.189 4.451 4.640 -0.001 0.000 0.238 61 D C 0.786 177.045 176.300 -0.068 0.000 1.157 61 D CA 1.455 55.423 54.000 -0.052 0.000 0.694 61 D CB -0.493 40.289 40.800 -0.031 0.000 1.021 61 D HN 0.977 nan 8.370 nan 0.000 0.420 62 E N -2.885 117.252 120.200 -0.104 0.000 3.628 62 E HA -0.182 4.168 4.350 -0.001 0.000 0.309 62 E C -0.315 176.203 176.600 -0.138 0.000 0.839 62 E CA 1.120 57.449 56.400 -0.118 0.000 1.123 62 E CB -1.320 28.339 29.700 -0.070 0.000 1.568 62 E HN 0.388 nan 8.360 nan 0.000 0.440 63 V N -0.241 119.577 119.914 -0.161 0.000 3.087 63 V HA 0.592 4.712 4.120 -0.001 0.000 0.306 63 V C -0.925 175.080 176.094 -0.148 0.000 1.187 63 V CA -0.980 61.253 62.300 -0.111 0.000 0.999 63 V CB 1.417 33.230 31.823 -0.016 0.000 1.049 63 V HN 0.138 nan 8.190 nan 0.000 0.431 64 F N 4.393 124.354 119.950 0.018 0.000 2.399 64 F HA 0.658 5.184 4.527 -0.001 0.000 0.342 64 F C 0.554 176.373 175.800 0.031 0.000 1.106 64 F CA 0.095 58.108 58.000 0.021 0.000 1.196 64 F CB 0.991 40.006 39.000 0.024 0.000 1.163 64 F HN 0.380 nan 8.300 nan 0.000 0.547 65 R N 3.899 124.562 120.500 0.271 0.000 2.533 65 R HA 0.582 4.921 4.340 -0.001 0.000 0.288 65 R C -2.140 174.252 176.300 0.153 0.000 1.039 65 R CA -0.835 55.364 56.100 0.165 0.000 0.909 65 R CB 1.492 31.852 30.300 0.100 0.000 1.195 65 R HN 0.665 nan 8.270 nan 0.000 0.438 66 I N 4.575 125.230 120.570 0.141 0.000 2.433 66 I HA 0.667 4.836 4.170 -0.001 0.000 0.292 66 I C 0.583 176.769 176.117 0.115 0.000 1.001 66 I CA 0.868 62.237 61.300 0.115 0.000 1.119 66 I CB 1.724 39.787 38.000 0.105 0.000 1.289 66 I HN 0.944 nan 8.210 nan 0.000 0.438 67 G N 6.317 115.163 108.800 0.076 0.000 2.611 67 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.301 67 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.301 67 G C 0.011 174.952 174.900 0.069 0.000 1.233 67 G CA 0.575 45.716 45.100 0.068 0.000 0.993 67 G HN 1.389 nan 8.290 nan 0.000 0.553 68 N N 0.233 118.974 118.700 0.068 0.000 2.735 68 N HA 0.400 5.140 4.740 -0.001 0.000 0.312 68 N C -0.634 174.913 175.510 0.062 0.000 1.843 68 N CA 0.110 53.195 53.050 0.058 0.000 0.945 68 N CB 0.973 39.484 38.487 0.041 0.000 1.299 68 N HN 0.706 nan 8.380 nan 0.000 0.489 69 V N 0.468 120.432 119.914 0.083 0.000 2.376 69 V HA 0.272 4.391 4.120 -0.001 0.000 0.287 69 V C 0.189 176.331 176.094 0.080 0.000 1.015 69 V CA -0.911 61.428 62.300 0.065 0.000 0.834 69 V CB 1.373 33.227 31.823 0.051 0.000 1.001 69 V HN 0.273 nan 8.190 nan 0.000 0.428 70 E N 5.578 125.820 120.200 0.069 0.000 2.376 70 E HA 0.456 4.806 4.350 -0.001 0.000 0.266 70 E C -0.417 176.237 176.600 0.091 0.000 1.009 70 E CA -0.045 56.406 56.400 0.085 0.000 0.902 70 E CB 1.329 31.067 29.700 0.064 0.000 0.972 70 E HN 0.752 nan 8.360 nan 0.000 0.439 71 I N -1.583 119.066 120.570 0.130 0.000 2.828 71 I HA 0.570 4.739 4.170 -0.001 0.000 0.302 71 I C 0.090 176.301 176.117 0.156 0.000 1.101 71 I CA -0.626 60.745 61.300 0.117 0.000 1.031 71 I CB 2.299 40.360 38.000 0.102 0.000 1.231 71 I HN 0.465 nan 8.210 nan 0.000 0.427 72 S N 1.997 117.773 115.700 0.128 0.000 4.772 72 S HA 0.207 4.677 4.470 -0.001 0.000 0.177 72 S C -0.140 174.532 174.600 0.120 0.000 1.117 72 S CA -0.073 58.232 58.200 0.174 0.000 1.250 72 S CB 0.124 63.434 63.200 0.183 0.000 1.749 72 S HN 0.792 nan 8.310 nan 0.000 0.589 73 Q N 1.922 121.756 119.800 0.057 0.000 2.243 73 Q HA 0.571 4.910 4.340 -0.001 0.000 0.252 73 Q C -0.887 175.120 176.000 0.011 0.000 0.909 73 Q CA -0.395 55.380 55.803 -0.047 0.000 0.922 73 Q CB 1.919 30.648 28.738 -0.015 0.000 1.215 73 Q HN 0.492 nan 8.270 nan 0.000 0.427 74 V N -1.460 118.448 119.914 -0.010 0.000 3.012 74 V HA 0.719 4.838 4.120 -0.001 0.000 0.307 74 V C -0.467 175.625 176.094 -0.004 0.000 1.166 74 V CA -1.050 61.261 62.300 0.017 0.000 0.974 74 V CB 1.772 33.608 31.823 0.022 0.000 1.040 74 V HN 0.841 nan 8.190 nan 0.000 0.428 75 T N 1.616 116.203 114.554 0.056 0.000 2.823 75 T HA 0.862 5.212 4.350 -0.001 0.000 0.279 75 T C -0.315 174.470 174.700 0.141 0.000 0.998 75 T CA -0.475 61.660 62.100 0.058 0.000 0.994 75 T CB 1.496 70.433 68.868 0.115 0.000 0.960 75 T HN 1.510 nan 8.240 nan 0.000 0.448 76 I N -0.548 120.016 120.570 -0.010 0.000 3.108 76 I HA 0.916 5.086 4.170 -0.001 0.000 0.312 76 I C -1.506 174.422 176.117 -0.315 0.000 1.095 76 I CA -1.675 59.573 61.300 -0.087 0.000 1.000 76 I CB 2.383 40.372 38.000 -0.018 0.000 1.229 76 I HN 0.426 nan 8.210 nan 0.000 0.454 77 V N 2.396 122.077 119.914 -0.387 0.000 2.524 77 V HA 0.833 4.953 4.120 -0.001 0.000 0.297 77 V C 0.236 176.312 176.094 -0.029 0.000 1.035 77 V CA 0.099 62.259 62.300 -0.233 0.000 0.867 77 V CB 0.972 32.616 31.823 -0.298 0.000 1.004 77 V HN 1.164 nan 8.190 nan 0.000 0.426 78 G N 3.540 112.299 108.800 -0.068 0.000 2.947 78 G HA2 0.791 4.750 3.960 -0.001 0.000 0.293 78 G HA3 0.791 4.750 3.960 -0.001 0.000 0.293 78 G C -1.680 172.937 174.900 -0.471 0.000 1.243 78 G CA -0.566 44.435 45.100 -0.165 0.000 0.802 78 G HN 0.669 nan 8.290 nan 0.000 0.560 79 I N 0.230 120.475 120.570 -0.542 0.000 2.478 79 I HA 0.508 4.678 4.170 -0.001 0.000 0.287 79 I C -0.854 175.062 176.117 -0.337 0.000 1.042 79 I CA -1.094 59.804 61.300 -0.670 0.000 1.067 79 I CB 1.586 39.011 38.000 -0.958 0.000 1.233 79 I HN 0.354 nan 8.210 nan 0.000 0.431 80 I N 8.297 128.706 120.570 -0.269 0.000 2.581 80 I HA 0.117 4.287 4.170 -0.001 0.000 0.285 80 I C 1.307 177.375 176.117 -0.082 0.000 1.129 80 I CA 0.278 61.485 61.300 -0.155 0.000 1.397 80 I CB 0.243 38.144 38.000 -0.165 0.000 1.399 80 I HN 0.596 nan 8.210 nan 0.000 0.537 81 R N 4.181 124.666 120.500 -0.025 0.000 2.237 81 R HA 0.188 4.528 4.340 -0.001 0.000 0.195 81 R C 0.339 176.716 176.300 0.129 0.000 0.956 81 R CA 0.351 56.459 56.100 0.014 0.000 1.029 81 R CB 0.267 30.565 30.300 -0.003 0.000 0.972 81 R HN 0.630 nan 8.270 nan 0.000 0.493 82 H N -0.634 118.442 119.070 0.011 0.000 3.137 82 H HA 0.353 4.908 4.556 -0.001 0.000 0.336 82 H C -1.621 173.747 175.328 0.068 0.000 1.055 82 H CA -0.330 55.732 56.048 0.023 0.000 1.349 82 H CB 1.993 31.753 29.762 -0.003 0.000 1.939 82 H HN 0.114 nan 8.280 nan 0.000 0.487 83 A N 3.192 125.788 122.820 -0.373 0.000 2.264 83 A HA 0.506 4.825 4.320 -0.001 0.000 0.304 83 A C -0.442 176.764 177.584 -0.630 0.000 1.100 83 A CA -0.444 51.379 52.037 -0.357 0.000 0.839 83 A CB 1.191 20.088 19.000 -0.171 0.000 1.121 83 A HN 0.662 nan 8.150 nan 0.000 0.496 84 E N 0.279 120.189 120.200 -0.483 0.000 2.378 84 E HA 0.350 4.700 4.350 -0.001 0.000 0.282 84 E C -1.084 175.328 176.600 -0.313 0.000 0.910 84 E CA -0.208 55.983 56.400 -0.349 0.000 0.816 84 E CB 0.750 30.302 29.700 -0.246 0.000 1.359 84 E HN 0.542 nan 8.360 nan 0.000 0.397 85 K N 2.273 122.534 120.400 -0.232 0.000 2.174 85 K HA 0.855 5.175 4.320 -0.001 0.000 0.275 85 K C -1.057 175.454 176.600 -0.149 0.000 1.015 85 K CA -0.165 56.007 56.287 -0.191 0.000 0.933 85 K CB 1.151 33.569 32.500 -0.137 0.000 1.025 85 K HN 0.516 nan 8.250 nan 0.000 0.463 86 A N 4.027 126.762 122.820 -0.142 0.000 2.610 86 A HA 0.469 4.789 4.320 -0.001 0.000 0.291 86 A C -2.508 175.032 177.584 -0.073 0.000 1.086 86 A CA -1.221 50.756 52.037 -0.101 0.000 0.677 86 A CB 1.155 20.084 19.000 -0.119 0.000 1.278 86 A HN 0.605 nan 8.150 nan 0.000 0.414 87 P HA 0.036 nan 4.420 nan 0.000 0.219 87 P C 1.390 178.707 177.300 0.028 0.000 1.154 87 P CA 1.792 64.890 63.100 -0.004 0.000 0.826 87 P CB 0.132 31.838 31.700 0.009 0.000 0.795 88 T N 0.356 114.947 114.554 0.062 0.000 2.639 88 T HA -0.039 4.311 4.350 -0.001 0.000 0.261 88 T C 0.943 175.720 174.700 0.128 0.000 1.053 88 T CA 1.211 63.417 62.100 0.177 0.000 1.158 88 T CB -0.754 68.303 68.868 0.315 0.000 0.863 88 T HN 0.269 nan 8.240 nan 0.000 0.413 89 N N 0.704 119.337 118.700 -0.112 0.000 2.335 89 N HA 0.429 5.169 4.740 -0.001 0.000 0.304 89 N C -1.533 173.760 175.510 -0.361 0.000 1.135 89 N CA -0.787 52.003 53.050 -0.434 0.000 0.817 89 N CB 2.148 39.925 38.487 -1.184 0.000 1.294 89 N HN 0.300 nan 8.380 nan 0.000 0.497 90 I N 0.816 121.153 120.570 -0.388 0.000 2.406 90 I HA 0.383 4.552 4.170 -0.001 0.000 0.290 90 I C -1.370 174.430 176.117 -0.529 0.000 0.999 90 I CA -0.686 60.350 61.300 -0.440 0.000 1.124 90 I CB 1.435 39.181 38.000 -0.423 0.000 1.289 90 I HN 0.321 nan 8.210 nan 0.000 0.441 91 V N 8.627 128.242 119.914 -0.498 0.000 2.347 91 V HA 0.393 4.513 4.120 -0.001 0.000 0.280 91 V C -0.641 175.227 176.094 -0.376 0.000 1.021 91 V CA -0.395 61.688 62.300 -0.362 0.000 0.847 91 V CB 0.728 32.415 31.823 -0.227 0.000 0.990 91 V HN 0.569 nan 8.190 nan 0.000 0.444 92 Y N 2.893 123.129 120.300 -0.106 0.000 2.419 92 Y HA 0.517 5.067 4.550 -0.001 0.000 0.328 92 Y C 0.629 176.498 175.900 -0.051 0.000 1.162 92 Y CA -0.870 57.176 58.100 -0.089 0.000 1.174 92 Y CB 1.705 40.110 38.460 -0.092 0.000 1.228 92 Y HN 0.395 nan 8.280 nan 0.000 0.473 93 K N 3.859 124.353 120.400 0.156 0.000 2.316 93 K HA 0.473 4.793 4.320 -0.001 0.000 0.267 93 K C -1.186 175.438 176.600 0.040 0.000 1.025 93 K CA -0.207 56.133 56.287 0.087 0.000 0.896 93 K CB 1.026 33.581 32.500 0.093 0.000 1.124 93 K HN 0.539 nan 8.250 nan 0.000 0.451 94 I N 2.015 122.586 120.570 0.002 0.000 2.404 94 I HA 0.180 4.350 4.170 -0.001 0.000 0.293 94 I C -0.559 175.521 176.117 -0.062 0.000 0.992 94 I CA -0.713 60.551 61.300 -0.059 0.000 1.149 94 I CB 1.730 39.682 38.000 -0.079 0.000 1.315 94 I HN 0.487 nan 8.210 nan 0.000 0.446 95 D N 5.387 125.727 120.400 -0.100 0.000 2.481 95 D HA 0.259 4.899 4.640 -0.001 0.000 0.246 95 D C -0.538 175.708 176.300 -0.090 0.000 1.109 95 D CA -0.371 53.581 54.000 -0.081 0.000 0.845 95 D CB 1.269 42.020 40.800 -0.082 0.000 1.160 95 D HN 0.519 nan 8.370 nan 0.000 0.534 96 D N 2.058 122.444 120.400 -0.024 0.000 2.446 96 D HA 0.083 4.722 4.640 -0.001 0.000 0.288 96 D C 1.572 177.904 176.300 0.052 0.000 1.195 96 D CA -0.368 53.657 54.000 0.042 0.000 1.095 96 D CB -0.068 40.786 40.800 0.089 0.000 1.153 96 D HN 0.382 nan 8.370 nan 0.000 0.568 97 M N -1.097 118.558 119.600 0.092 0.000 2.558 97 M HA 0.034 4.514 4.480 -0.001 0.000 0.255 97 M C 0.959 177.283 176.300 0.040 0.000 1.113 97 M CA 1.438 56.779 55.300 0.069 0.000 1.097 97 M CB -0.344 32.288 32.600 0.053 0.000 1.426 97 M HN 0.388 nan 8.290 nan 0.000 0.488 98 T N -1.923 112.652 114.554 0.034 0.000 3.081 98 T HA 0.632 4.982 4.350 -0.001 0.000 0.255 98 T C 0.598 175.303 174.700 0.009 0.000 1.113 98 T CA 0.322 62.435 62.100 0.021 0.000 1.082 98 T CB 0.047 68.925 68.868 0.018 0.000 0.939 98 T HN 0.597 nan 8.240 nan 0.000 0.506 99 A N 0.468 123.292 122.820 0.007 0.000 2.526 99 A HA 0.783 5.103 4.320 -0.001 0.000 0.306 99 A C -0.883 176.700 177.584 -0.001 0.000 1.088 99 A CA -0.627 51.411 52.037 0.002 0.000 0.600 99 A CB -0.034 18.965 19.000 -0.001 0.000 1.423 99 A HN 0.842 nan 8.150 nan 0.000 0.582 100 A N 0.560 123.379 122.820 -0.002 0.000 2.407 100 A HA 0.637 4.957 4.320 -0.001 0.000 0.248 100 A C -2.351 175.230 177.584 -0.006 0.000 1.082 100 A CA -0.941 51.093 52.037 -0.005 0.000 0.785 100 A CB -0.929 18.069 19.000 -0.003 0.000 1.020 100 A HN 0.469 nan 8.150 nan 0.000 0.489 101 P HA 0.032 nan 4.420 nan 0.000 0.266 101 P C -0.162 177.137 177.300 -0.002 0.000 1.186 101 P CA 0.459 63.552 63.100 -0.011 0.000 0.767 101 P CB 0.314 32.008 31.700 -0.010 0.000 0.820 102 M N 1.957 121.556 119.600 -0.002 0.000 2.598 102 M HA 0.229 4.708 4.480 -0.001 0.000 0.317 102 M C -0.539 175.771 176.300 0.018 0.000 1.201 102 M CA -0.798 54.505 55.300 0.005 0.000 0.971 102 M CB 1.259 33.857 32.600 -0.004 0.000 1.657 102 M HN 0.233 nan 8.290 nan 0.000 0.470 103 D N 1.936 122.351 120.400 0.025 0.000 2.350 103 D HA 0.324 4.964 4.640 -0.001 0.000 0.249 103 D C -0.965 175.359 176.300 0.039 0.000 1.119 103 D CA 0.127 54.148 54.000 0.034 0.000 0.886 103 D CB 1.139 41.961 40.800 0.037 0.000 1.195 103 D HN 0.209 nan 8.370 nan 0.000 0.437 104 V N 2.934 122.879 119.914 0.052 0.000 2.482 104 V HA 0.282 4.402 4.120 -0.001 0.000 0.295 104 V C 0.094 176.212 176.094 0.041 0.000 1.026 104 V CA -0.883 61.454 62.300 0.062 0.000 0.856 104 V CB 1.788 33.658 31.823 0.078 0.000 1.001 104 V HN 0.372 nan 8.190 nan 0.000 0.424 105 R N 3.742 124.241 120.500 -0.002 0.000 2.312 105 R HA 0.581 4.921 4.340 -0.001 0.000 0.311 105 R C -0.414 175.810 176.300 -0.128 0.000 1.004 105 R CA -0.358 55.653 56.100 -0.148 0.000 0.902 105 R CB 1.162 31.335 30.300 -0.210 0.000 1.073 105 R HN 0.795 nan 8.270 nan 0.000 0.457 106 Q N 4.747 124.419 119.800 -0.213 0.000 2.327 106 Q HA 0.211 4.551 4.340 -0.001 0.000 0.270 106 Q C -1.683 174.209 176.000 -0.181 0.000 1.022 106 Q CA -0.737 55.019 55.803 -0.078 0.000 0.773 106 Q CB 0.943 29.718 28.738 0.063 0.000 1.251 106 Q HN 0.608 nan 8.270 nan 0.000 0.457 107 W N 4.053 125.386 121.300 0.055 0.000 2.388 107 W HA 0.340 4.999 4.660 -0.001 0.000 0.308 107 W C 0.073 176.613 176.519 0.034 0.000 1.263 107 W CA -0.468 56.898 57.345 0.034 0.000 1.286 107 W CB 0.652 30.136 29.460 0.040 0.000 1.294 107 W HN 0.357 nan 8.180 nan 0.000 0.493 108 V N 2.913 122.949 119.914 0.203 0.000 3.697 108 V HA 0.306 4.425 4.120 -0.001 0.000 0.285 108 V C 0.095 176.268 176.094 0.133 0.000 1.041 108 V CA 0.227 62.601 62.300 0.123 0.000 1.045 108 V CB 1.247 33.102 31.823 0.054 0.000 1.227 108 V HN 0.581 nan 8.190 nan 0.000 0.448 118 T N -0.154 114.419 114.554 0.030 0.000 2.791 118 T HA 0.156 4.506 4.350 -0.001 0.000 0.323 118 T C 0.591 175.320 174.700 0.049 0.000 1.082 118 T CA -0.468 61.649 62.100 0.028 0.000 1.084 118 T CB 0.660 69.539 68.868 0.018 0.000 0.992 118 T HN 0.237 nan 8.240 nan 0.000 0.547 119 V N 3.009 122.948 119.914 0.042 0.000 2.450 119 V HA 0.232 4.352 4.120 -0.001 0.000 0.281 119 V C 0.168 176.329 176.094 0.110 0.000 1.019 119 V CA -0.433 61.917 62.300 0.084 0.000 1.062 119 V CB -0.253 31.571 31.823 0.002 0.000 0.979 119 V HN 0.783 nan 8.190 nan 0.000 0.477 120 V N 10.049 130.070 119.914 0.178 0.000 2.485 120 V HA 0.180 4.300 4.120 -0.001 0.000 0.287 120 V C -1.875 174.246 176.094 0.044 0.000 1.022 120 V CA -1.122 61.206 62.300 0.046 0.000 1.067 120 V CB 0.546 32.305 31.823 -0.105 0.000 0.967 120 V HN 0.887 nan 8.190 nan 0.000 0.479 121 P HA 0.187 nan 4.420 nan 0.000 0.267 121 P C -2.504 174.792 177.300 -0.006 0.000 1.209 121 P CA -1.190 61.915 63.100 0.007 0.000 0.763 121 P CB -0.173 31.526 31.700 -0.002 0.000 0.816 122 P HA -0.158 nan 4.420 nan 0.000 0.261 122 P C 0.585 177.875 177.300 -0.018 0.000 1.158 122 P CA 1.326 64.429 63.100 0.004 0.000 0.758 122 P CB 0.133 31.850 31.700 0.030 0.000 0.763 123 E N -1.699 118.473 120.200 -0.047 0.000 4.071 123 E HA -0.099 4.250 4.350 -0.001 0.000 0.393 123 E C 0.277 176.831 176.600 -0.078 0.000 0.521 123 E CA 1.254 57.619 56.400 -0.058 0.000 1.689 123 E CB -1.794 27.891 29.700 -0.025 0.000 1.935 123 E HN 0.648 nan 8.360 nan 0.000 0.432 124 T N -1.043 113.463 114.554 -0.081 0.000 2.882 124 T HA 0.524 4.874 4.350 -0.001 0.000 0.287 124 T C 0.344 174.975 174.700 -0.115 0.000 1.014 124 T CA -0.375 61.691 62.100 -0.056 0.000 1.049 124 T CB 1.044 69.883 68.868 -0.049 0.000 1.001 124 T HN 0.040 nan 8.240 nan 0.000 0.525 125 Y N 0.754 120.978 120.300 -0.127 0.000 2.299 125 Y HA 0.493 5.043 4.550 -0.001 0.000 0.326 125 Y C 0.427 176.245 175.900 -0.137 0.000 1.164 125 Y CA -0.274 57.739 58.100 -0.146 0.000 1.234 125 Y CB 1.345 39.699 38.460 -0.176 0.000 1.219 125 Y HN 0.726 nan 8.280 nan 0.000 0.497 126 V N 0.850 120.755 119.914 -0.014 0.000 2.932 126 V HA 0.530 4.649 4.120 -0.001 0.000 0.307 126 V C -1.066 174.984 176.094 -0.073 0.000 1.147 126 V CA -1.579 60.676 62.300 -0.075 0.000 0.951 126 V CB 1.660 33.370 31.823 -0.187 0.000 1.031 126 V HN 0.687 nan 8.190 nan 0.000 0.426 127 K N 2.447 122.802 120.400 -0.076 0.000 2.143 127 K HA 0.811 5.131 4.320 -0.001 0.000 0.272 127 K C -1.445 175.075 176.600 -0.134 0.000 1.001 127 K CA -0.520 55.703 56.287 -0.107 0.000 0.915 127 K CB 1.928 34.387 32.500 -0.069 0.000 1.047 127 K HN 0.695 nan 8.250 nan 0.000 0.458 128 V N 2.657 122.477 119.914 -0.156 0.000 2.623 128 V HA 0.596 4.715 4.120 -0.001 0.000 0.304 128 V C -0.940 175.016 176.094 -0.229 0.000 1.054 128 V CA -0.858 61.330 62.300 -0.187 0.000 0.882 128 V CB 1.519 33.244 31.823 -0.163 0.000 1.002 128 V HN 0.979 nan 8.190 nan 0.000 0.424 129 A N 3.287 125.869 122.820 -0.397 0.000 2.318 129 A HA 1.033 5.352 4.320 -0.001 0.000 0.324 129 A C 0.201 177.183 177.584 -1.003 0.000 1.170 129 A CA 0.203 51.863 52.037 -0.629 0.000 0.810 129 A CB 1.587 20.156 19.000 -0.717 0.000 1.198 129 A HN 1.428 nan 8.150 nan 0.000 0.484 130 G N 0.688 109.133 108.800 -0.591 0.000 2.489 130 G HA2 0.532 4.492 3.960 -0.001 0.000 0.305 130 G HA3 0.532 4.492 3.960 -0.001 0.000 0.305 130 G C -1.659 173.181 174.900 -0.100 0.000 1.311 130 G CA -0.703 44.252 45.100 -0.242 0.000 0.813 130 G HN 0.750 nan 8.290 nan 0.000 0.480 131 H N -0.361 118.824 119.070 0.192 0.000 2.489 131 H HA 0.464 5.020 4.556 -0.001 0.000 0.343 131 H C -0.712 174.664 175.328 0.079 0.000 1.086 131 H CA -0.446 55.700 56.048 0.164 0.000 1.198 131 H CB 2.450 32.330 29.762 0.197 0.000 1.490 131 H HN 0.411 nan 8.280 nan 0.000 0.504 132 L N 4.542 125.829 121.223 0.107 0.000 2.313 132 L HA 0.289 4.628 4.340 -0.001 0.000 0.282 132 L C -0.320 176.502 176.870 -0.081 0.000 1.092 132 L CA -0.013 54.782 54.840 -0.075 0.000 0.831 132 L CB 0.068 41.974 42.059 -0.255 0.000 1.159 132 L HN 0.472 nan 8.230 nan 0.000 0.442 133 R N 3.366 123.798 120.500 -0.115 0.000 2.771 133 R HA 0.535 4.874 4.340 -0.001 0.000 0.274 133 R C -1.250 174.863 176.300 -0.310 0.000 0.987 133 R CA -0.838 55.164 56.100 -0.163 0.000 0.908 133 R CB 1.922 32.109 30.300 -0.189 0.000 1.213 133 R HN 0.639 nan 8.270 nan 0.000 0.468 134 S N 1.144 116.646 115.700 -0.330 0.000 2.502 134 S HA 0.625 5.095 4.470 -0.001 0.000 0.304 134 S C -0.602 173.707 174.600 -0.486 0.000 1.097 134 S CA -0.477 57.581 58.200 -0.235 0.000 1.045 134 S CB 0.600 63.850 63.200 0.084 0.000 1.019 134 S HN 0.429 nan 8.310 nan 0.000 0.481 135 F N 2.053 122.068 119.950 0.108 0.000 2.393 135 F HA 0.436 4.963 4.527 -0.000 0.000 0.205 135 F C 1.531 177.375 175.800 0.074 0.000 1.104 135 F CA -0.232 57.822 58.000 0.090 0.000 1.070 135 F CB -0.406 38.643 39.000 0.083 0.000 1.368 135 F HN 0.446 nan 8.300 nan 0.000 0.607 136 Q N 2.105 122.067 119.800 0.271 0.000 3.141 136 Q HA 0.039 4.378 4.340 -0.001 0.000 0.304 136 Q C -0.498 175.568 176.000 0.110 0.000 1.305 136 Q CA 0.083 55.980 55.803 0.157 0.000 0.929 136 Q CB -0.747 28.065 28.738 0.123 0.000 1.701 136 Q HN 0.390 nan 8.270 nan 0.000 0.483 137 N N 1.555 120.315 118.700 0.101 0.000 2.741 137 N HA -0.187 4.553 4.740 -0.001 0.000 0.250 137 N C -1.105 174.447 175.510 0.070 0.000 1.115 137 N CA 1.092 54.188 53.050 0.077 0.000 0.724 137 N CB -0.402 38.122 38.487 0.062 0.000 1.090 137 N HN 0.376 nan 8.380 nan 0.000 0.558 138 K N 0.937 121.386 120.400 0.082 0.000 2.507 138 K HA 0.191 4.511 4.320 -0.001 0.000 0.252 138 K C -0.709 175.925 176.600 0.055 0.000 0.943 138 K CA -0.689 55.640 56.287 0.070 0.000 0.808 138 K CB 0.751 33.305 32.500 0.090 0.000 1.142 138 K HN -0.096 nan 8.250 nan 0.000 0.426 139 K N 2.267 122.674 120.400 0.011 0.000 2.322 139 K HA 0.160 4.479 4.320 -0.001 0.000 0.283 139 K C 0.039 176.637 176.600 -0.002 0.000 1.042 139 K CA -0.125 56.135 56.287 -0.044 0.000 0.958 139 K CB 1.365 33.804 32.500 -0.102 0.000 0.984 139 K HN 0.831 nan 8.250 nan 0.000 0.473 140 S N 1.884 117.592 115.700 0.012 0.000 2.697 140 S HA 0.628 5.098 4.470 -0.001 0.000 0.289 140 S C -1.086 173.540 174.600 0.045 0.000 1.149 140 S CA -1.038 57.196 58.200 0.057 0.000 0.850 140 S CB 1.353 64.635 63.200 0.138 0.000 1.151 140 S HN 0.331 nan 8.310 nan 0.000 0.491 141 L N 1.414 122.675 121.223 0.063 0.000 2.329 141 L HA 0.692 5.032 4.340 -0.001 0.000 0.279 141 L C -1.193 175.756 176.870 0.133 0.000 1.014 141 L CA -0.642 54.240 54.840 0.070 0.000 0.814 141 L CB 1.891 43.963 42.059 0.021 0.000 1.257 141 L HN 0.677 nan 8.230 nan 0.000 0.424 142 V N 5.218 125.255 119.914 0.205 0.000 2.304 142 V HA 0.606 4.725 4.120 -0.001 0.000 0.269 142 V C 0.436 176.688 176.094 0.264 0.000 1.036 142 V CA -0.580 61.890 62.300 0.284 0.000 0.840 142 V CB 0.750 32.805 31.823 0.387 0.000 1.036 142 V HN 0.898 nan 8.190 nan 0.000 0.466 143 A N 4.790 127.712 122.820 0.170 0.000 2.309 143 A HA 0.616 4.935 4.320 -0.001 0.000 0.290 143 A C 0.608 178.284 177.584 0.153 0.000 1.206 143 A CA -0.407 51.656 52.037 0.044 0.000 0.850 143 A CB 0.108 19.105 19.000 -0.004 0.000 1.118 143 A HN 0.866 nan 8.150 nan 0.000 0.523 144 F N 1.766 121.806 119.950 0.151 0.000 2.219 144 F HA 0.329 4.856 4.527 -0.001 0.000 0.294 144 F C 0.804 176.663 175.800 0.098 0.000 1.086 144 F CA 0.495 58.579 58.000 0.141 0.000 1.330 144 F CB -0.006 39.081 39.000 0.146 0.000 1.047 144 F HN 0.396 nan 8.300 nan 0.000 0.495 145 K N 1.149 121.385 120.400 -0.274 0.000 2.376 145 K HA 0.602 4.922 4.320 -0.001 0.000 0.257 145 K C -1.625 174.876 176.600 -0.165 0.000 0.939 145 K CA -0.556 55.660 56.287 -0.118 0.000 0.809 145 K CB 1.569 34.033 32.500 -0.060 0.000 1.121 145 K HN 0.187 nan 8.250 nan 0.000 0.425 146 I N 5.213 125.737 120.570 -0.077 0.000 2.439 146 I HA 0.314 4.483 4.170 -0.001 0.000 0.283 146 I C -0.760 175.307 176.117 -0.083 0.000 1.023 146 I CA -0.501 60.735 61.300 -0.108 0.000 1.100 146 I CB 1.755 39.687 38.000 -0.113 0.000 1.238 146 I HN 0.546 nan 8.210 nan 0.000 0.445 147 M N 8.844 128.392 119.600 -0.086 0.000 2.093 147 M HA 0.503 4.983 4.480 -0.001 0.000 0.297 147 M C -2.703 173.563 176.300 -0.056 0.000 0.938 147 M CA -1.566 53.702 55.300 -0.053 0.000 0.920 147 M CB 2.146 34.730 32.600 -0.026 0.000 1.517 147 M HN 0.097 nan 8.290 nan 0.000 0.427 148 P HA -0.043 nan 4.420 nan 0.000 0.261 148 P C -0.818 176.472 177.300 -0.018 0.000 1.173 148 P CA -0.147 62.927 63.100 -0.044 0.000 0.760 148 P CB 0.228 31.907 31.700 -0.035 0.000 0.783 149 L N 4.331 125.555 121.223 0.000 0.000 2.410 149 L HA 0.014 4.353 4.340 -0.001 0.000 0.273 149 L C 1.500 178.369 176.870 -0.001 0.000 1.144 149 L CA 0.812 55.658 54.840 0.010 0.000 0.863 149 L CB 0.135 42.214 42.059 0.034 0.000 1.140 149 L HN 0.338 nan 8.230 nan 0.000 0.463 150 E N 1.478 121.677 120.200 -0.000 0.000 2.057 150 E HA -0.014 4.335 4.350 -0.001 0.000 0.190 150 E C -0.171 176.425 176.600 -0.007 0.000 0.969 150 E CA 0.729 57.128 56.400 -0.003 0.000 0.812 150 E CB 0.139 29.841 29.700 0.002 0.000 0.777 150 E HN 0.655 nan 8.360 nan 0.000 0.455 151 D N -0.127 120.272 120.400 -0.002 0.000 2.462 151 D HA 0.097 4.737 4.640 -0.001 0.000 0.245 151 D C 0.672 176.974 176.300 0.002 0.000 1.122 151 D CA -0.249 53.750 54.000 -0.002 0.000 0.864 151 D CB 0.548 41.353 40.800 0.007 0.000 1.098 151 D HN -0.253 nan 8.370 nan 0.000 0.541 152 M N 2.506 122.091 119.600 -0.026 0.000 2.703 152 M HA -0.101 4.378 4.480 -0.001 0.000 0.253 152 M C 0.794 177.153 176.300 0.097 0.000 1.060 152 M CA 0.858 56.136 55.300 -0.037 0.000 1.059 152 M CB -1.242 31.276 32.600 -0.136 0.000 1.399 152 M HN 0.494 nan 8.290 nan 0.000 0.526 153 N N 0.112 118.849 118.700 0.063 0.000 2.216 153 N HA -0.121 4.618 4.740 -0.001 0.000 0.183 153 N C 1.364 176.911 175.510 0.062 0.000 1.017 153 N CA 0.879 53.966 53.050 0.062 0.000 0.861 153 N CB 0.006 38.509 38.487 0.026 0.000 0.986 153 N HN 0.450 nan 8.380 nan 0.000 0.428 154 E N 0.248 120.488 120.200 0.067 0.000 2.187 154 E HA -0.261 4.089 4.350 -0.001 0.000 0.199 154 E C 1.505 178.174 176.600 0.115 0.000 1.004 154 E CA 1.014 57.458 56.400 0.074 0.000 0.813 154 E CB -0.212 29.527 29.700 0.065 0.000 0.736 154 E HN 0.468 nan 8.360 nan 0.000 0.468 155 F N 1.197 121.132 119.950 -0.024 0.000 2.084 155 F HA -0.205 4.322 4.527 -0.000 0.000 0.296 155 F C 2.548 178.366 175.800 0.030 0.000 1.111 155 F CA 1.901 59.889 58.000 -0.019 0.000 1.224 155 F CB -0.844 38.071 39.000 -0.141 0.000 0.991 155 F HN -0.150 nan 8.300 nan 0.000 0.471 156 T N -0.507 113.797 114.554 -0.417 0.000 2.684 156 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 156 T C 1.982 176.545 174.700 -0.228 0.000 1.036 156 T CA 2.513 64.341 62.100 -0.452 0.000 1.148 156 T CB -0.803 67.937 68.868 -0.212 0.000 0.863 156 T HN 0.477 nan 8.240 nan 0.000 0.436 157 T N 0.231 114.727 114.554 -0.097 0.000 2.685 157 T HA -0.204 4.146 4.350 -0.001 0.000 0.268 157 T C 1.586 176.266 174.700 -0.033 0.000 1.034 157 T CA 2.119 64.193 62.100 -0.043 0.000 1.149 157 T CB -0.609 68.262 68.868 0.005 0.000 0.860 157 T HN 0.654 nan 8.240 nan 0.000 0.449 158 H N 0.599 119.611 119.070 -0.096 0.000 2.293 158 H HA 0.023 4.578 4.556 -0.000 0.000 0.300 158 H C 2.107 177.382 175.328 -0.089 0.000 1.082 158 H CA 1.636 57.645 56.048 -0.064 0.000 1.308 158 H CB -0.496 29.254 29.762 -0.020 0.000 1.375 158 H HN 0.325 nan 8.280 nan 0.000 0.495 159 I N 0.016 120.526 120.570 -0.101 0.000 2.194 159 I HA -0.325 3.845 4.170 -0.001 0.000 0.246 159 I C 2.229 178.259 176.117 -0.146 0.000 1.093 159 I CA 1.311 62.523 61.300 -0.146 0.000 1.355 159 I CB -0.267 37.602 38.000 -0.218 0.000 1.046 159 I HN 0.306 nan 8.210 nan 0.000 0.413 160 L N -0.189 120.952 121.223 -0.137 0.000 2.109 160 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 160 L C 2.423 179.230 176.870 -0.104 0.000 1.086 160 L CA 1.332 56.109 54.840 -0.104 0.000 0.760 160 L CB -0.523 41.484 42.059 -0.086 0.000 0.910 160 L HN 0.245 nan 8.230 nan 0.000 0.437 161 E N -0.441 119.678 120.200 -0.136 0.000 2.107 161 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 161 E C 2.262 178.774 176.600 -0.146 0.000 0.982 161 E CA 0.857 57.176 56.400 -0.134 0.000 0.809 161 E CB 0.103 29.719 29.700 -0.140 0.000 0.756 161 E HN 0.198 nan 8.360 nan 0.000 0.459 162 V N 1.489 121.270 119.914 -0.221 0.000 2.220 162 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 162 V C 2.243 178.351 176.094 0.023 0.000 1.049 162 V CA 1.809 64.045 62.300 -0.107 0.000 1.003 162 V CB -0.418 31.300 31.823 -0.175 0.000 0.634 162 V HN 0.302 nan 8.190 nan 0.000 0.444 163 I N 0.386 120.935 120.570 -0.035 0.000 2.300 163 I HA -0.313 3.857 4.170 -0.001 0.000 0.252 163 I C 2.433 178.554 176.117 0.005 0.000 1.119 163 I CA 1.830 63.121 61.300 -0.014 0.000 1.384 163 I CB -0.494 37.482 38.000 -0.040 0.000 1.062 163 I HN 0.460 nan 8.210 nan 0.000 0.426 164 N N 0.677 119.364 118.700 -0.020 0.000 2.220 164 N HA -0.073 4.667 4.740 -0.001 0.000 0.182 164 N C 1.983 177.474 175.510 -0.032 0.000 1.023 164 N CA 1.247 54.280 53.050 -0.029 0.000 0.856 164 N CB 0.131 38.590 38.487 -0.047 0.000 0.997 164 N HN 0.300 nan 8.380 nan 0.000 0.429 165 A N 1.221 124.010 122.820 -0.051 0.000 1.877 165 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 165 A C 1.954 179.472 177.584 -0.111 0.000 1.186 165 A CA 1.100 53.074 52.037 -0.105 0.000 0.620 165 A CB -0.957 17.955 19.000 -0.148 0.000 0.822 165 A HN 0.421 nan 8.150 nan 0.000 0.443 166 H N -1.432 117.608 119.070 -0.050 0.000 2.387 166 H HA -0.078 4.477 4.556 -0.001 0.000 0.299 166 H C 2.079 177.391 175.328 -0.027 0.000 1.090 166 H CA 1.795 57.824 56.048 -0.031 0.000 1.332 166 H CB -0.173 29.572 29.762 -0.030 0.000 1.386 166 H HN 0.508 nan 8.280 nan 0.000 0.516 167 M N 0.216 119.862 119.600 0.077 0.000 2.200 167 M HA -0.126 4.354 4.480 -0.001 0.000 0.265 167 M C 2.120 178.423 176.300 0.005 0.000 1.066 167 M CA 0.959 56.278 55.300 0.033 0.000 1.127 167 M CB 0.114 32.722 32.600 0.013 0.000 1.379 167 M HN 0.008 nan 8.290 nan 0.000 0.420 168 V N 0.754 120.656 119.914 -0.020 0.000 2.302 168 V HA -0.247 3.873 4.120 -0.001 0.000 0.243 168 V C 2.259 178.330 176.094 -0.039 0.000 1.036 168 V CA 1.437 63.715 62.300 -0.037 0.000 1.020 168 V CB -0.511 31.276 31.823 -0.061 0.000 0.657 168 V HN 0.470 nan 8.190 nan 0.000 0.453 169 L N 0.816 122.004 121.223 -0.058 0.000 2.083 169 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 169 L C 2.688 179.552 176.870 -0.009 0.000 1.083 169 L CA 1.889 56.701 54.840 -0.048 0.000 0.752 169 L CB -0.761 41.251 42.059 -0.079 0.000 0.899 169 L HN 0.530 nan 8.230 nan 0.000 0.433 170 S N -0.715 114.989 115.700 0.007 0.000 2.402 170 S HA -0.168 4.302 4.470 -0.001 0.000 0.229 170 S C 1.924 176.534 174.600 0.017 0.000 1.021 170 S CA 0.752 58.968 58.200 0.027 0.000 0.974 170 S CB -0.233 62.997 63.200 0.050 0.000 0.800 170 S HN 0.368 nan 8.310 nan 0.000 0.484 171 K N 1.579 121.984 120.400 0.008 0.000 2.025 171 K HA 0.135 4.455 4.320 -0.001 0.000 0.207 171 K C 2.579 179.181 176.600 0.003 0.000 1.049 171 K CA 1.064 57.354 56.287 0.004 0.000 0.933 171 K CB -0.572 31.927 32.500 -0.002 0.000 0.714 171 K HN 0.451 nan 8.250 nan 0.000 0.438 172 A N 1.773 124.592 122.820 -0.001 0.000 2.024 172 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 172 A C 1.219 178.810 177.584 0.011 0.000 1.164 172 A CA 1.447 53.486 52.037 0.002 0.000 0.643 172 A CB -0.638 18.360 19.000 -0.003 0.000 0.806 172 A HN 0.403 nan 8.150 nan 0.000 0.451 173 N N -0.078 118.631 118.700 0.014 0.000 2.441 173 N HA 0.142 4.882 4.740 -0.001 0.000 0.225 173 N C -0.466 175.053 175.510 0.016 0.000 1.208 173 N CA 0.142 53.203 53.050 0.019 0.000 0.847 173 N CB 0.048 38.549 38.487 0.024 0.000 1.121 173 N HN 0.262 nan 8.380 nan 0.000 0.479 174 S N 0.519 116.226 115.700 0.012 0.000 2.562 174 S HA 0.313 4.782 4.470 -0.001 0.000 0.274 174 S C -1.290 173.315 174.600 0.007 0.000 1.160 174 S CA -0.518 57.687 58.200 0.010 0.000 0.933 174 S CB 1.412 64.618 63.200 0.009 0.000 1.100 174 S HN 0.399 nan 8.310 nan 0.000 0.468 175 Q N 0.000 119.804 119.800 0.007 0.000 2.315 175 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 175 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 175 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 175 Q HN 0.000 nan 8.270 nan 0.000 0.481