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 2pi2_1_B DATA FIRST_RESID 42 DATA SEQUENCE RAQHIVPCTI SQLLSATLVD EVFRIGNVEI SQVTIVGIIR HAEKAPTNIV DATA SEQUENCE YKIDDMTAAP MDVRQWVXXX XXXXXXTVVP PETYVKVAGH LRSFQNKKSL DATA SEQUENCE VAFKIMPLED MNEFTTHILE VINAHMVLSK ANS 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 0.000 176.259 176.300 -0.068 0.000 0.893 42 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 42 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 43 A N 1.946 124.709 122.820 -0.096 0.000 2.450 43 A HA 0.355 4.707 4.320 0.054 0.000 0.255 43 A C -0.480 176.909 177.584 -0.326 0.000 1.096 43 A CA 0.544 52.463 52.037 -0.198 0.000 0.778 43 A CB 0.797 19.681 19.000 -0.193 0.000 1.031 43 A HN 0.179 nan 8.150 nan 0.000 0.494 44 Q N 1.736 121.336 119.800 -0.334 0.000 2.309 44 Q HA 0.340 4.712 4.340 0.054 0.000 0.270 44 Q C -1.068 174.773 176.000 -0.264 0.000 1.023 44 Q CA -0.249 55.384 55.803 -0.284 0.000 0.758 44 Q CB 0.703 29.388 28.738 -0.089 0.000 1.247 44 Q HN 0.837 nan 8.270 nan 0.000 0.455 45 H N 3.313 122.399 119.070 0.026 0.000 2.482 45 H HA 0.385 4.975 4.556 0.056 0.000 0.344 45 H C -0.047 175.304 175.328 0.038 0.000 1.151 45 H CA -0.509 55.552 56.048 0.022 0.000 1.300 45 H CB 1.135 30.896 29.762 -0.001 0.000 1.494 45 H HN 0.574 nan 8.280 nan 0.000 0.542 46 I N 2.880 123.556 120.570 0.177 0.000 2.294 46 I HA 0.022 4.224 4.170 0.054 0.000 0.295 46 I C -0.008 176.172 176.117 0.104 0.000 1.098 46 I CA -0.321 61.062 61.300 0.139 0.000 1.277 46 I CB 0.359 38.453 38.000 0.156 0.000 1.434 46 I HN 0.049 nan 8.210 nan 0.000 0.498 47 V N 9.360 129.325 119.914 0.084 0.000 2.406 47 V HA 0.256 4.408 4.120 0.054 0.000 0.272 47 V C -1.927 174.207 176.094 0.067 0.000 1.043 47 V CA -1.713 60.605 62.300 0.029 0.000 0.915 47 V CB 1.073 32.884 31.823 -0.021 0.000 0.988 47 V HN 0.546 nan 8.190 nan 0.000 0.466 48 P HA 0.296 nan 4.420 nan 0.000 0.276 48 P C -0.730 176.669 177.300 0.165 0.000 1.235 48 P CA -0.105 63.047 63.100 0.086 0.000 0.772 48 P CB 0.839 32.454 31.700 -0.142 0.000 0.871 49 C N 1.659 121.084 119.300 0.208 0.000 3.080 49 C HA 0.650 5.143 4.460 0.054 0.000 0.307 49 C C 0.545 175.622 174.990 0.144 0.000 1.311 49 C CA -0.232 58.885 59.018 0.164 0.000 1.533 49 C CB 2.130 29.959 27.740 0.149 0.000 1.970 49 C HN 0.651 nan 8.230 nan 0.000 0.467 50 T N -1.183 113.387 114.554 0.026 0.000 2.922 50 T HA 0.499 4.881 4.350 0.054 0.000 0.285 50 T C 1.063 175.773 174.700 0.017 0.000 1.005 50 T CA -0.443 61.681 62.100 0.039 0.000 1.061 50 T CB 0.490 69.353 68.868 -0.007 0.000 1.007 50 T HN 0.482 nan 8.240 nan 0.000 0.502 51 I N 1.672 122.254 120.570 0.020 0.000 2.194 51 I HA -0.250 3.952 4.170 0.054 0.000 0.246 51 I C 2.962 179.073 176.117 -0.009 0.000 1.093 51 I CA 1.907 63.207 61.300 0.001 0.000 1.355 51 I CB -0.512 37.488 38.000 -0.000 0.000 1.046 51 I HN 0.922 nan 8.210 nan 0.000 0.413 52 S N 0.405 116.099 115.700 -0.009 0.000 2.374 52 S HA -0.309 4.193 4.470 0.054 0.000 0.227 52 S C 1.904 176.489 174.600 -0.025 0.000 1.037 52 S CA 1.359 59.550 58.200 -0.016 0.000 1.024 52 S CB -0.672 62.518 63.200 -0.017 0.000 0.861 52 S HN 0.529 nan 8.310 nan 0.000 0.456 53 Q N 1.044 120.817 119.800 -0.045 0.000 2.050 53 Q HA 0.025 4.398 4.340 0.054 0.000 0.202 53 Q C 2.408 178.396 176.000 -0.019 0.000 0.980 53 Q CA 1.689 57.461 55.803 -0.051 0.000 0.840 53 Q CB -0.540 28.127 28.738 -0.119 0.000 0.898 53 Q HN 0.566 nan 8.270 nan 0.000 0.424 54 L N 0.369 121.578 121.223 -0.024 0.000 2.042 54 L HA -0.229 4.144 4.340 0.054 0.000 0.210 54 L C 2.326 179.165 176.870 -0.052 0.000 1.076 54 L CA 1.049 55.859 54.840 -0.050 0.000 0.749 54 L CB -0.561 41.463 42.059 -0.059 0.000 0.893 54 L HN 0.281 nan 8.230 nan 0.000 0.432 55 L N -0.877 120.331 121.223 -0.026 0.000 2.201 55 L HA -0.141 4.231 4.340 0.054 0.000 0.212 55 L C 2.227 179.102 176.870 0.010 0.000 1.105 55 L CA 0.857 55.692 54.840 -0.009 0.000 0.775 55 L CB -0.339 41.718 42.059 -0.003 0.000 0.913 55 L HN 0.188 nan 8.230 nan 0.000 0.440 56 S N -0.312 115.395 115.700 0.011 0.000 2.575 56 S HA 0.246 4.748 4.470 0.054 0.000 0.215 56 S C 0.928 175.561 174.600 0.055 0.000 0.966 56 S CA -0.100 58.117 58.200 0.028 0.000 0.911 56 S CB -0.055 63.154 63.200 0.016 0.000 0.780 56 S HN 0.333 nan 8.310 nan 0.000 0.514 57 A N 2.122 124.980 122.820 0.063 0.000 2.511 57 A HA 0.397 4.749 4.320 0.054 0.000 0.242 57 A C 0.561 178.267 177.584 0.203 0.000 1.069 57 A CA 0.170 52.285 52.037 0.131 0.000 0.763 57 A CB 0.002 19.059 19.000 0.096 0.000 1.001 57 A HN 0.236 nan 8.150 nan 0.000 0.498 58 T N 2.425 117.097 114.554 0.198 0.000 2.889 58 T HA 0.463 4.845 4.350 0.054 0.000 0.291 58 T C -0.370 174.438 174.700 0.180 0.000 0.995 58 T CA -0.027 62.168 62.100 0.158 0.000 1.092 58 T CB 0.810 69.733 68.868 0.091 0.000 0.954 58 T HN 0.528 nan 8.240 nan 0.000 0.506 59 L N 4.650 125.913 121.223 0.067 0.000 2.341 59 L HA 0.658 5.030 4.340 0.054 0.000 0.278 59 L C 0.318 177.122 176.870 -0.110 0.000 1.005 59 L CA -0.169 54.581 54.840 -0.150 0.000 0.818 59 L CB 1.482 43.368 42.059 -0.288 0.000 1.259 59 L HN 0.560 nan 8.230 nan 0.000 0.418 60 V N 0.252 120.086 119.914 -0.133 0.000 3.415 60 V HA 0.331 4.483 4.120 0.054 0.000 0.204 60 V C 1.155 177.198 176.094 -0.085 0.000 1.365 60 V CA 0.582 62.834 62.300 -0.080 0.000 1.310 60 V CB -0.272 31.528 31.823 -0.039 0.000 1.231 60 V HN 0.637 nan 8.190 nan 0.000 0.538 61 D N 1.908 122.254 120.400 -0.090 0.000 2.137 61 D HA -0.037 4.635 4.640 0.054 0.000 0.202 61 D C 1.017 177.277 176.300 -0.066 0.000 0.970 61 D CA 1.218 55.180 54.000 -0.063 0.000 0.837 61 D CB 0.037 40.810 40.800 -0.044 0.000 0.981 61 D HN 0.786 nan 8.370 nan 0.000 0.475 62 E N 1.292 121.438 120.200 -0.090 0.000 2.014 62 E HA 0.247 4.629 4.350 0.054 0.000 0.275 62 E C -0.336 176.147 176.600 -0.196 0.000 0.997 62 E CA -0.653 55.648 56.400 -0.164 0.000 0.804 62 E CB 1.121 30.709 29.700 -0.186 0.000 1.090 62 E HN 0.055 nan 8.360 nan 0.000 0.401 63 V N 0.509 120.315 119.914 -0.179 0.000 2.604 63 V HA 0.593 4.745 4.120 0.054 0.000 0.305 63 V C -0.420 175.582 176.094 -0.154 0.000 1.043 63 V CA -1.148 61.076 62.300 -0.127 0.000 0.888 63 V CB 0.801 32.615 31.823 -0.015 0.000 0.995 63 V HN 0.411 nan 8.190 nan 0.000 0.429 64 F N 3.022 123.007 119.950 0.058 0.000 2.399 64 F HA 0.666 5.227 4.527 0.056 0.000 0.342 64 F C 1.033 176.869 175.800 0.059 0.000 1.106 64 F CA -0.082 57.955 58.000 0.061 0.000 1.196 64 F CB 1.054 40.099 39.000 0.075 0.000 1.163 64 F HN 0.438 nan 8.300 nan 0.000 0.547 65 R N 3.629 124.284 120.500 0.259 0.000 2.574 65 R HA 0.527 4.900 4.340 0.054 0.000 0.288 65 R C -1.445 174.951 176.300 0.160 0.000 1.004 65 R CA -0.862 55.340 56.100 0.171 0.000 0.895 65 R CB 2.233 32.599 30.300 0.110 0.000 1.191 65 R HN 0.595 nan 8.270 nan 0.000 0.444 66 I N 3.206 123.866 120.570 0.149 0.000 2.330 66 I HA 0.262 4.464 4.170 0.054 0.000 0.286 66 I C 1.073 177.265 176.117 0.125 0.000 1.025 66 I CA 0.349 61.730 61.300 0.135 0.000 1.197 66 I CB 1.412 39.516 38.000 0.174 0.000 1.358 66 I HN 0.950 nan 8.210 nan 0.000 0.467 67 G N 6.059 114.913 108.800 0.089 0.000 2.591 67 G HA2 -0.417 3.575 3.960 0.054 0.000 0.298 67 G HA3 -0.417 3.575 3.960 0.054 0.000 0.298 67 G C 0.645 175.587 174.900 0.070 0.000 1.195 67 G CA 0.794 45.938 45.100 0.073 0.000 0.989 67 G HN 0.839 nan 8.290 nan 0.000 0.551 68 N N 0.257 118.995 118.700 0.064 0.000 2.336 68 N HA 0.256 5.029 4.740 0.054 0.000 0.189 68 N C 0.505 176.050 175.510 0.058 0.000 1.113 68 N CA 0.994 54.076 53.050 0.054 0.000 0.858 68 N CB 0.312 38.823 38.487 0.039 0.000 0.970 68 N HN 0.688 nan 8.380 nan 0.000 0.471 69 V N 1.365 121.323 119.914 0.073 0.000 2.406 69 V HA 0.130 4.282 4.120 0.054 0.000 0.272 69 V C 0.404 176.548 176.094 0.083 0.000 1.043 69 V CA -0.904 61.432 62.300 0.061 0.000 0.915 69 V CB 0.663 32.507 31.823 0.034 0.000 0.988 69 V HN 0.319 nan 8.190 nan 0.000 0.466 70 E N 4.800 125.047 120.200 0.078 0.000 2.360 70 E HA 0.458 4.841 4.350 0.054 0.000 0.269 70 E C -1.049 175.621 176.600 0.117 0.000 1.022 70 E CA -0.240 56.220 56.400 0.100 0.000 0.887 70 E CB 0.827 30.574 29.700 0.080 0.000 0.990 70 E HN 0.614 nan 8.360 nan 0.000 0.426 71 I N 3.956 124.625 120.570 0.165 0.000 2.569 71 I HA 0.136 4.339 4.170 0.054 0.000 0.290 71 I C 0.034 176.287 176.117 0.226 0.000 1.088 71 I CA 0.023 61.425 61.300 0.169 0.000 1.047 71 I CB 1.996 40.088 38.000 0.153 0.000 1.237 71 I HN 0.620 nan 8.210 nan 0.000 0.421 72 S N 3.702 119.516 115.700 0.190 0.000 3.730 72 S HA 0.309 4.811 4.470 0.054 0.000 0.218 72 S C -0.263 174.445 174.600 0.180 0.000 1.053 72 S CA -0.023 58.324 58.200 0.245 0.000 0.878 72 S CB 0.359 63.709 63.200 0.251 0.000 1.064 72 S HN 0.602 nan 8.310 nan 0.000 0.583 73 Q N 2.311 122.181 119.800 0.117 0.000 2.274 73 Q HA 0.532 4.904 4.340 0.054 0.000 0.256 73 Q C -0.612 175.424 176.000 0.061 0.000 0.927 73 Q CA -0.493 55.327 55.803 0.029 0.000 0.939 73 Q CB 1.805 30.581 28.738 0.064 0.000 1.201 73 Q HN 0.467 nan 8.270 nan 0.000 0.426 74 V N -1.099 118.823 119.914 0.012 0.000 3.102 74 V HA 0.815 4.967 4.120 0.054 0.000 0.312 74 V C -0.369 175.714 176.094 -0.019 0.000 1.135 74 V CA -0.924 61.392 62.300 0.027 0.000 1.022 74 V CB 2.018 33.861 31.823 0.034 0.000 1.056 74 V HN 0.840 nan 8.190 nan 0.000 0.436 75 T N 0.879 115.462 114.554 0.048 0.000 2.863 75 T HA 0.848 5.230 4.350 0.054 0.000 0.285 75 T C -0.401 174.358 174.700 0.098 0.000 1.009 75 T CA -0.462 61.657 62.100 0.032 0.000 0.989 75 T CB 1.532 70.451 68.868 0.085 0.000 1.004 75 T HN 1.481 nan 8.240 nan 0.000 0.455 76 I N -0.786 119.750 120.570 -0.058 0.000 3.002 76 I HA 0.930 5.132 4.170 0.054 0.000 0.310 76 I C -1.444 174.457 176.117 -0.359 0.000 1.087 76 I CA -1.636 59.591 61.300 -0.122 0.000 1.017 76 I CB 2.308 40.282 38.000 -0.044 0.000 1.226 76 I HN 0.430 nan 8.210 nan 0.000 0.443 77 V N 2.220 121.886 119.914 -0.413 0.000 2.577 77 V HA 0.933 5.085 4.120 0.054 0.000 0.303 77 V C 0.237 176.338 176.094 0.011 0.000 1.042 77 V CA 0.056 62.222 62.300 -0.223 0.000 0.872 77 V CB 1.180 32.852 31.823 -0.252 0.000 0.998 77 V HN 1.181 nan 8.190 nan 0.000 0.423 78 G N 3.325 112.116 108.800 -0.016 0.000 2.606 78 G HA2 0.648 4.640 3.960 0.054 0.000 0.300 78 G HA3 0.648 4.640 3.960 0.054 0.000 0.300 78 G C -1.947 172.662 174.900 -0.485 0.000 1.360 78 G CA -0.605 44.410 45.100 -0.143 0.000 0.783 78 G HN 0.694 nan 8.290 nan 0.000 0.484 79 I N 0.248 120.424 120.570 -0.656 0.000 2.412 79 I HA 0.543 4.745 4.170 0.054 0.000 0.296 79 I C -0.176 175.729 176.117 -0.354 0.000 0.987 79 I CA -1.288 59.574 61.300 -0.731 0.000 1.180 79 I CB 1.250 38.676 38.000 -0.956 0.000 1.340 79 I HN 0.367 nan 8.210 nan 0.000 0.455 80 I N 8.046 128.447 120.570 -0.281 0.000 2.505 80 I HA 0.093 4.296 4.170 0.054 0.000 0.287 80 I C 0.981 177.047 176.117 -0.086 0.000 1.104 80 I CA -0.067 61.140 61.300 -0.155 0.000 1.387 80 I CB 0.300 38.208 38.000 -0.153 0.000 1.404 80 I HN 0.632 nan 8.210 nan 0.000 0.528 81 R N 3.915 124.401 120.500 -0.024 0.000 2.206 81 R HA 0.205 4.577 4.340 0.054 0.000 0.198 81 R C 0.385 176.749 176.300 0.107 0.000 0.986 81 R CA 0.578 56.686 56.100 0.013 0.000 1.029 81 R CB -0.011 30.291 30.300 0.004 0.000 0.966 81 R HN 0.618 nan 8.270 nan 0.000 0.487 82 H N -1.223 117.853 119.070 0.010 0.000 3.085 82 H HA 0.507 5.094 4.556 0.053 0.000 0.356 82 H C -1.853 173.505 175.328 0.050 0.000 1.178 82 H CA -0.473 55.582 56.048 0.012 0.000 1.214 82 H CB 2.332 32.087 29.762 -0.013 0.000 1.881 82 H HN 0.045 nan 8.280 nan 0.000 0.538 83 A N 3.275 125.824 122.820 -0.451 0.000 2.374 83 A HA 0.418 4.770 4.320 0.054 0.000 0.305 83 A C -0.986 176.294 177.584 -0.507 0.000 1.053 83 A CA -0.672 51.145 52.037 -0.367 0.000 0.726 83 A CB 1.710 20.593 19.000 -0.195 0.000 1.229 83 A HN 0.597 nan 8.150 nan 0.000 0.431 84 E N 1.888 121.885 120.200 -0.339 0.000 2.183 84 E HA 0.305 4.687 4.350 0.054 0.000 0.250 84 E C -0.503 175.956 176.600 -0.235 0.000 0.901 84 E CA -0.243 56.037 56.400 -0.200 0.000 0.741 84 E CB 0.575 30.252 29.700 -0.039 0.000 1.182 84 E HN 0.522 nan 8.360 nan 0.000 0.425 85 K N 2.689 122.966 120.400 -0.204 0.000 2.276 85 K HA 0.667 5.019 4.320 0.054 0.000 0.283 85 K C -1.039 175.491 176.600 -0.118 0.000 1.044 85 K CA -0.272 55.910 56.287 -0.175 0.000 0.944 85 K CB 0.828 33.245 32.500 -0.138 0.000 1.012 85 K HN 0.510 nan 8.250 nan 0.000 0.472 86 A N 4.851 127.606 122.820 -0.109 0.000 2.527 86 A HA 0.482 4.835 4.320 0.054 0.000 0.293 86 A C -2.297 175.264 177.584 -0.038 0.000 1.117 86 A CA -1.429 50.569 52.037 -0.065 0.000 0.723 86 A CB 1.263 20.223 19.000 -0.066 0.000 1.313 86 A HN 0.601 nan 8.150 nan 0.000 0.411 87 P HA -0.154 nan 4.420 nan 0.000 0.217 87 P C 1.298 178.621 177.300 0.037 0.000 1.148 87 P CA 2.539 65.646 63.100 0.011 0.000 0.828 87 P CB 0.188 31.899 31.700 0.019 0.000 0.783 88 T N -5.959 108.635 114.554 0.066 0.000 3.023 88 T HA 0.126 4.509 4.350 0.054 0.000 0.253 88 T C 0.506 175.302 174.700 0.161 0.000 1.038 88 T CA -0.326 61.865 62.100 0.153 0.000 0.962 88 T CB -0.372 68.645 68.868 0.249 0.000 1.018 88 T HN 0.131 nan 8.240 nan 0.000 0.521 89 N N 0.422 119.107 118.700 -0.025 0.000 2.927 89 N HA 0.400 5.173 4.740 0.054 0.000 0.248 89 N C -1.949 173.406 175.510 -0.258 0.000 1.443 89 N CA -0.928 51.981 53.050 -0.234 0.000 0.870 89 N CB 1.129 39.208 38.487 -0.680 0.000 1.444 89 N HN 0.210 nan 8.380 nan 0.000 0.519 90 I N 0.480 120.848 120.570 -0.336 0.000 2.465 90 I HA 0.386 4.588 4.170 0.054 0.000 0.291 90 I C -0.609 175.217 176.117 -0.486 0.000 1.014 90 I CA -1.155 59.883 61.300 -0.436 0.000 1.093 90 I CB 2.299 39.964 38.000 -0.559 0.000 1.267 90 I HN 0.217 nan 8.210 nan 0.000 0.431 91 V N 6.588 126.240 119.914 -0.437 0.000 2.347 91 V HA 0.347 4.499 4.120 0.054 0.000 0.280 91 V C -0.714 175.194 176.094 -0.309 0.000 1.021 91 V CA -0.524 61.593 62.300 -0.307 0.000 0.847 91 V CB 0.873 32.581 31.823 -0.190 0.000 0.990 91 V HN 0.429 nan 8.190 nan 0.000 0.444 92 Y N 3.193 123.446 120.300 -0.077 0.000 2.352 92 Y HA 0.470 5.057 4.550 0.061 0.000 0.326 92 Y C 0.689 176.572 175.900 -0.029 0.000 1.166 92 Y CA -0.728 57.339 58.100 -0.054 0.000 1.182 92 Y CB 1.508 39.922 38.460 -0.076 0.000 1.216 92 Y HN 0.434 nan 8.280 nan 0.000 0.474 93 K N 4.370 124.875 120.400 0.175 0.000 2.281 93 K HA 0.481 4.833 4.320 0.054 0.000 0.272 93 K C -1.142 175.485 176.600 0.045 0.000 1.048 93 K CA -0.171 56.169 56.287 0.088 0.000 0.898 93 K CB 0.908 33.452 32.500 0.073 0.000 1.128 93 K HN 0.530 nan 8.250 nan 0.000 0.460 94 I N 2.082 122.652 120.570 0.001 0.000 2.404 94 I HA 0.161 4.363 4.170 0.054 0.000 0.293 94 I C -0.597 175.479 176.117 -0.068 0.000 0.992 94 I CA -0.719 60.543 61.300 -0.064 0.000 1.149 94 I CB 1.679 39.627 38.000 -0.086 0.000 1.315 94 I HN 0.508 nan 8.210 nan 0.000 0.446 95 D N 5.140 125.476 120.400 -0.107 0.000 2.492 95 D HA 0.191 4.863 4.640 0.054 0.000 0.248 95 D C -0.191 176.061 176.300 -0.080 0.000 1.101 95 D CA -0.438 53.513 54.000 -0.082 0.000 0.840 95 D CB 1.399 42.147 40.800 -0.088 0.000 1.209 95 D HN 0.569 nan 8.370 nan 0.000 0.524 96 D N 3.920 124.312 120.400 -0.012 0.000 2.440 96 D HA 0.037 4.709 4.640 0.054 0.000 0.216 96 D C 0.886 177.239 176.300 0.088 0.000 1.150 96 D CA -0.126 53.911 54.000 0.062 0.000 0.832 96 D CB 0.066 40.916 40.800 0.084 0.000 0.992 96 D HN 0.351 nan 8.370 nan 0.000 0.502 97 M N -0.552 119.076 119.600 0.046 0.000 2.954 97 M HA -0.230 4.282 4.480 0.054 0.000 0.195 97 M C 1.410 177.733 176.300 0.038 0.000 0.617 97 M CA 1.764 57.093 55.300 0.048 0.000 0.746 97 M CB -2.658 29.991 32.600 0.082 0.000 2.677 97 M HN 0.385 nan 8.290 nan 0.000 0.286 98 T N -1.532 113.045 114.554 0.038 0.000 3.055 98 T HA 0.563 4.945 4.350 0.054 0.000 0.265 98 T C 0.770 175.477 174.700 0.012 0.000 1.111 98 T CA 1.176 63.290 62.100 0.024 0.000 1.118 98 T CB 0.277 69.158 68.868 0.021 0.000 0.909 98 T HN 0.963 nan 8.240 nan 0.000 0.501 99 A N 0.384 123.209 122.820 0.009 0.000 2.588 99 A HA 0.840 5.193 4.320 0.054 0.000 0.309 99 A C -0.455 177.129 177.584 0.000 0.000 1.173 99 A CA -0.659 51.380 52.037 0.003 0.000 0.631 99 A CB 0.198 19.198 19.000 0.001 0.000 1.364 99 A HN 0.737 nan 8.150 nan 0.000 0.526 100 A N 0.314 123.132 122.820 -0.003 0.000 2.448 100 A HA 0.591 4.943 4.320 0.054 0.000 0.239 100 A C -2.336 175.242 177.584 -0.010 0.000 1.080 100 A CA -0.700 51.333 52.037 -0.007 0.000 0.779 100 A CB -1.048 17.948 19.000 -0.007 0.000 1.026 100 A HN 0.475 nan 8.150 nan 0.000 0.499 101 P HA 0.135 nan 4.420 nan 0.000 0.267 101 P C -0.309 176.984 177.300 -0.010 0.000 1.200 101 P CA 0.285 63.376 63.100 -0.016 0.000 0.772 101 P CB 0.341 32.031 31.700 -0.017 0.000 0.855 102 M N 2.145 121.739 119.600 -0.010 0.000 2.363 102 M HA 0.264 4.776 4.480 0.054 0.000 0.343 102 M C -0.705 175.597 176.300 0.003 0.000 1.165 102 M CA -0.685 54.612 55.300 -0.005 0.000 1.046 102 M CB 0.940 33.534 32.600 -0.011 0.000 1.648 102 M HN 0.147 nan 8.290 nan 0.000 0.452 103 D N 3.184 123.587 120.400 0.006 0.000 2.417 103 D HA 0.273 4.946 4.640 0.054 0.000 0.250 103 D C -0.979 175.326 176.300 0.009 0.000 1.166 103 D CA 0.305 54.310 54.000 0.008 0.000 0.881 103 D CB 0.855 41.655 40.800 -0.001 0.000 1.164 103 D HN 0.286 nan 8.370 nan 0.000 0.467 104 V N 3.990 123.919 119.914 0.024 0.000 2.444 104 V HA 0.348 4.501 4.120 0.054 0.000 0.294 104 V C 0.216 176.308 176.094 -0.003 0.000 1.022 104 V CA -0.833 61.484 62.300 0.028 0.000 0.850 104 V CB 1.726 33.581 31.823 0.054 0.000 0.992 104 V HN 0.353 nan 8.190 nan 0.000 0.426 105 R N 3.544 124.005 120.500 -0.065 0.000 2.393 105 R HA 0.526 4.898 4.340 0.054 0.000 0.310 105 R C -0.677 175.489 176.300 -0.224 0.000 0.968 105 R CA -0.478 55.486 56.100 -0.228 0.000 0.867 105 R CB 1.471 31.555 30.300 -0.359 0.000 1.124 105 R HN 0.789 nan 8.270 nan 0.000 0.450 106 Q N 4.372 124.005 119.800 -0.278 0.000 2.327 106 Q HA 0.188 4.560 4.340 0.054 0.000 0.270 106 Q C -1.511 174.344 176.000 -0.242 0.000 1.022 106 Q CA -0.700 55.020 55.803 -0.138 0.000 0.773 106 Q CB 1.011 29.762 28.738 0.022 0.000 1.251 106 Q HN 0.534 nan 8.270 nan 0.000 0.457 107 W N 3.383 124.712 121.300 0.048 0.000 2.304 107 W HA 0.277 4.969 4.660 0.053 0.000 0.313 107 W C 0.378 176.918 176.519 0.034 0.000 1.323 107 W CA -0.544 56.820 57.345 0.032 0.000 1.223 107 W CB 0.605 30.087 29.460 0.036 0.000 1.237 107 W HN 0.322 nan 8.180 nan 0.000 0.535 119 V N 5.425 125.362 119.914 0.039 0.000 2.555 119 V HA 0.556 4.709 4.120 0.054 0.000 0.286 119 V C 0.241 176.402 176.094 0.111 0.000 1.044 119 V CA 0.015 62.367 62.300 0.087 0.000 1.026 119 V CB 0.856 32.681 31.823 0.003 0.000 0.981 119 V HN 0.771 nan 8.190 nan 0.000 0.480 120 V N 9.691 129.719 119.914 0.190 0.000 2.521 120 V HA 0.209 4.361 4.120 0.054 0.000 0.286 120 V C -1.877 174.255 176.094 0.064 0.000 1.034 120 V CA -1.122 61.208 62.300 0.051 0.000 1.045 120 V CB 0.563 32.310 31.823 -0.127 0.000 0.974 120 V HN 0.884 nan 8.190 nan 0.000 0.480 121 P HA 0.183 nan 4.420 nan 0.000 0.267 121 P C -2.514 174.774 177.300 -0.021 0.000 1.200 121 P CA -0.936 62.162 63.100 -0.004 0.000 0.772 121 P CB -0.130 31.560 31.700 -0.015 0.000 0.855 122 P HA -0.012 nan 4.420 nan 0.000 0.271 122 P C 0.054 177.322 177.300 -0.053 0.000 1.233 122 P CA 0.555 63.634 63.100 -0.035 0.000 0.789 122 P CB 0.125 31.809 31.700 -0.026 0.000 0.951 123 E N -2.788 117.365 120.200 -0.078 0.000 3.286 123 E HA -0.151 4.232 4.350 0.054 0.000 0.292 123 E C -0.569 175.977 176.600 -0.091 0.000 0.928 123 E CA 1.128 57.475 56.400 -0.089 0.000 0.982 123 E CB -2.790 26.880 29.700 -0.049 0.000 1.500 123 E HN 0.445 nan 8.360 nan 0.000 0.441 124 T N 0.894 115.380 114.554 -0.113 0.000 2.767 124 T HA 0.433 4.815 4.350 0.054 0.000 0.284 124 T C 0.141 174.751 174.700 -0.150 0.000 0.973 124 T CA -0.423 61.625 62.100 -0.086 0.000 0.996 124 T CB 0.540 69.360 68.868 -0.081 0.000 0.927 124 T HN -0.014 nan 8.240 nan 0.000 0.456 125 Y N 2.733 122.956 120.300 -0.128 0.000 2.442 125 Y HA 0.384 4.966 4.550 0.053 0.000 0.330 125 Y C 0.700 176.522 175.900 -0.131 0.000 1.129 125 Y CA -0.006 58.010 58.100 -0.140 0.000 1.365 125 Y CB 0.533 38.895 38.460 -0.162 0.000 1.233 125 Y HN 0.466 nan 8.280 nan 0.000 0.529 126 V N 1.397 121.295 119.914 -0.026 0.000 2.962 126 V HA 0.584 4.736 4.120 0.054 0.000 0.313 126 V C -1.056 174.995 176.094 -0.071 0.000 1.099 126 V CA -1.598 60.654 62.300 -0.081 0.000 0.971 126 V CB 2.000 33.700 31.823 -0.206 0.000 1.028 126 V HN 0.649 nan 8.190 nan 0.000 0.430 127 K N 2.079 122.429 120.400 -0.083 0.000 2.213 127 K HA 0.750 5.103 4.320 0.054 0.000 0.270 127 K C -1.413 175.102 176.600 -0.142 0.000 1.002 127 K CA -0.551 55.666 56.287 -0.117 0.000 0.868 127 K CB 1.791 34.242 32.500 -0.081 0.000 1.093 127 K HN 0.731 nan 8.250 nan 0.000 0.454 128 V N 3.227 123.040 119.914 -0.168 0.000 2.417 128 V HA 0.562 4.714 4.120 0.054 0.000 0.291 128 V C -0.422 175.531 176.094 -0.235 0.000 1.024 128 V CA -0.915 61.272 62.300 -0.189 0.000 0.861 128 V CB 1.329 33.052 31.823 -0.166 0.000 0.985 128 V HN 0.923 nan 8.190 nan 0.000 0.436 129 A N 3.559 126.156 122.820 -0.372 0.000 2.304 129 A HA 0.987 5.339 4.320 0.054 0.000 0.323 129 A C 0.237 177.214 177.584 -1.012 0.000 1.195 129 A CA 0.170 51.822 52.037 -0.641 0.000 0.826 129 A CB 1.333 19.899 19.000 -0.723 0.000 1.184 129 A HN 1.245 nan 8.150 nan 0.000 0.496 130 G N 0.418 108.784 108.800 -0.723 0.000 2.606 130 G HA2 0.553 4.545 3.960 0.054 0.000 0.300 130 G HA3 0.553 4.545 3.960 0.054 0.000 0.300 130 G C -1.753 173.060 174.900 -0.144 0.000 1.360 130 G CA -0.710 44.158 45.100 -0.387 0.000 0.783 130 G HN 0.801 nan 8.290 nan 0.000 0.484 131 H N -0.638 118.550 119.070 0.197 0.000 2.476 131 H HA 0.511 5.103 4.556 0.060 0.000 0.328 131 H C -0.028 175.359 175.328 0.099 0.000 1.073 131 H CA -0.548 55.616 56.048 0.193 0.000 1.229 131 H CB 1.974 31.876 29.762 0.233 0.000 1.432 131 H HN 0.398 nan 8.280 nan 0.000 0.477 132 L N 3.912 125.210 121.223 0.126 0.000 2.455 132 L HA 0.178 4.550 4.340 0.054 0.000 0.272 132 L C -0.349 176.530 176.870 0.015 0.000 1.174 132 L CA 0.287 55.081 54.840 -0.078 0.000 0.869 132 L CB -0.156 41.678 42.059 -0.374 0.000 1.130 132 L HN 0.569 nan 8.230 nan 0.000 0.474 133 R N 3.060 123.570 120.500 0.016 0.000 2.854 133 R HA 0.623 4.995 4.340 0.054 0.000 0.271 133 R C -1.122 175.279 176.300 0.168 0.000 0.994 133 R CA -0.809 55.404 56.100 0.188 0.000 0.945 133 R CB 1.840 32.260 30.300 0.199 0.000 1.194 133 R HN 0.631 nan 8.270 nan 0.000 0.476 134 S N 1.207 117.120 115.700 0.356 0.000 2.575 134 S HA 0.641 5.144 4.470 0.054 0.000 0.278 134 S C -1.794 173.002 174.600 0.326 0.000 1.139 134 S CA -0.605 57.787 58.200 0.321 0.000 0.954 134 S CB 0.704 64.174 63.200 0.450 0.000 1.054 134 S HN 0.450 nan 8.310 nan 0.000 0.483 135 F N 4.222 124.242 119.950 0.116 0.000 2.539 135 F HA 0.425 4.984 4.527 0.053 0.000 0.328 135 F C 0.133 175.975 175.800 0.070 0.000 1.148 135 F CA -0.319 57.734 58.000 0.088 0.000 0.940 135 F CB 1.331 40.376 39.000 0.076 0.000 1.194 135 F HN 0.785 nan 8.300 nan 0.000 0.438 136 Q N 5.011 124.466 119.800 -0.575 0.000 2.439 136 Q HA -0.353 4.019 4.340 0.054 0.000 0.325 136 Q C 0.332 176.265 176.000 -0.112 0.000 1.372 136 Q CA 1.164 56.733 55.803 -0.389 0.000 0.909 136 Q CB -1.321 27.123 28.738 -0.490 0.000 1.167 136 Q HN 0.983 nan 8.270 nan 0.000 0.418 137 N N -1.533 117.147 118.700 -0.033 0.000 2.900 137 N HA -0.212 4.561 4.740 0.054 0.000 0.240 137 N C -0.163 175.383 175.510 0.060 0.000 0.953 137 N CA 1.978 55.047 53.050 0.032 0.000 0.950 137 N CB -0.335 38.159 38.487 0.013 0.000 1.102 137 N HN 0.489 nan 8.380 nan 0.000 0.593 138 K N 1.749 122.197 120.400 0.081 0.000 2.276 138 K HA 0.134 4.486 4.320 0.054 0.000 0.285 138 K C -0.466 176.201 176.600 0.111 0.000 1.062 138 K CA -0.227 56.118 56.287 0.098 0.000 0.918 138 K CB 0.457 33.034 32.500 0.127 0.000 1.055 138 K HN -0.021 nan 8.250 nan 0.000 0.477 139 K N 2.083 122.521 120.400 0.063 0.000 2.118 139 K HA 0.257 4.609 4.320 0.054 0.000 0.267 139 K C -0.267 176.347 176.600 0.024 0.000 0.991 139 K CA -0.509 55.794 56.287 0.026 0.000 0.916 139 K CB 1.697 34.175 32.500 -0.036 0.000 1.041 139 K HN 0.855 nan 8.250 nan 0.000 0.455 140 S N 1.326 117.037 115.700 0.018 0.000 2.656 140 S HA 0.599 5.101 4.470 0.054 0.000 0.273 140 S C -0.901 173.709 174.600 0.016 0.000 1.168 140 S CA -1.049 57.164 58.200 0.021 0.000 0.817 140 S CB 1.023 64.250 63.200 0.045 0.000 1.146 140 S HN 0.403 nan 8.310 nan 0.000 0.475 141 L N 1.137 122.373 121.223 0.022 0.000 2.334 141 L HA 0.729 5.102 4.340 0.054 0.000 0.273 141 L C -1.097 175.819 176.870 0.077 0.000 1.013 141 L CA -1.184 53.679 54.840 0.039 0.000 0.816 141 L CB 2.053 44.112 42.059 0.001 0.000 1.278 141 L HN 0.578 nan 8.230 nan 0.000 0.431 142 V N 1.974 121.978 119.914 0.150 0.000 2.357 142 V HA 0.515 4.668 4.120 0.054 0.000 0.284 142 V C 0.278 176.500 176.094 0.214 0.000 1.018 142 V CA -0.608 61.816 62.300 0.206 0.000 0.841 142 V CB 1.422 33.440 31.823 0.324 0.000 0.991 142 V HN 0.832 nan 8.190 nan 0.000 0.437 143 A N 4.528 127.424 122.820 0.127 0.000 2.301 143 A HA 0.694 5.046 4.320 0.054 0.000 0.298 143 A C 0.249 177.918 177.584 0.143 0.000 1.185 143 A CA -0.396 51.656 52.037 0.024 0.000 0.830 143 A CB 0.208 19.198 19.000 -0.016 0.000 1.112 143 A HN 0.968 nan 8.150 nan 0.000 0.508 144 F N 0.351 120.370 119.950 0.116 0.000 2.721 144 F HA 0.501 5.062 4.527 0.055 0.000 0.301 144 F C 0.440 176.285 175.800 0.074 0.000 1.096 144 F CA -0.285 57.784 58.000 0.115 0.000 1.308 144 F CB 0.182 39.264 39.000 0.136 0.000 1.086 144 F HN 0.403 nan 8.300 nan 0.000 0.587 145 K N 1.363 121.681 120.400 -0.137 0.000 2.561 145 K HA 0.547 4.899 4.320 0.054 0.000 0.254 145 K C -1.863 174.667 176.600 -0.118 0.000 0.942 145 K CA -0.503 55.745 56.287 -0.065 0.000 0.818 145 K CB 2.184 34.660 32.500 -0.039 0.000 1.306 145 K HN 0.141 nan 8.250 nan 0.000 0.435 146 I N 4.686 125.218 120.570 -0.063 0.000 2.439 146 I HA 0.345 4.547 4.170 0.054 0.000 0.283 146 I C -0.555 175.512 176.117 -0.083 0.000 1.023 146 I CA -0.618 60.620 61.300 -0.104 0.000 1.100 146 I CB 1.794 39.721 38.000 -0.122 0.000 1.238 146 I HN 0.474 nan 8.210 nan 0.000 0.445 147 M N 8.967 128.515 119.600 -0.087 0.000 2.085 147 M HA 0.538 5.050 4.480 0.054 0.000 0.309 147 M C -2.815 173.449 176.300 -0.061 0.000 0.947 147 M CA -1.579 53.688 55.300 -0.055 0.000 0.918 147 M CB 2.088 34.669 32.600 -0.031 0.000 1.504 147 M HN 0.095 nan 8.290 nan 0.000 0.420 148 P HA 0.077 nan 4.420 nan 0.000 0.265 148 P C -0.917 176.374 177.300 -0.015 0.000 1.193 148 P CA -0.279 62.795 63.100 -0.044 0.000 0.765 148 P CB 0.317 31.994 31.700 -0.039 0.000 0.823 149 L N 3.891 125.119 121.223 0.007 0.000 2.361 149 L HA 0.082 4.454 4.340 0.054 0.000 0.278 149 L C 1.495 178.369 176.870 0.006 0.000 1.113 149 L CA 0.888 55.737 54.840 0.017 0.000 0.849 149 L CB -0.189 41.893 42.059 0.039 0.000 1.155 149 L HN 0.465 nan 8.230 nan 0.000 0.452 150 E N 0.726 120.927 120.200 0.002 0.000 2.307 150 E HA 0.020 4.403 4.350 0.054 0.000 0.195 150 E C -0.276 176.321 176.600 -0.004 0.000 0.975 150 E CA 0.228 56.627 56.400 -0.002 0.000 0.878 150 E CB 0.587 30.287 29.700 -0.000 0.000 0.845 150 E HN 0.485 nan 8.360 nan 0.000 0.488 151 D N 0.295 120.696 120.400 0.001 0.000 2.453 151 D HA 0.116 4.788 4.640 0.054 0.000 0.238 151 D C 0.708 177.013 176.300 0.008 0.000 1.088 151 D CA -0.279 53.723 54.000 0.002 0.000 0.854 151 D CB 1.036 41.840 40.800 0.008 0.000 1.076 151 D HN -0.179 nan 8.370 nan 0.000 0.533 152 M N 2.382 121.977 119.600 -0.008 0.000 2.557 152 M HA -0.042 4.470 4.480 0.054 0.000 0.259 152 M C 1.122 177.482 176.300 0.099 0.000 1.086 152 M CA 0.377 55.676 55.300 -0.002 0.000 1.096 152 M CB -0.496 32.043 32.600 -0.101 0.000 1.424 152 M HN 0.417 nan 8.290 nan 0.000 0.488 153 N N 0.786 119.519 118.700 0.055 0.000 2.289 153 N HA -0.159 4.613 4.740 0.054 0.000 0.184 153 N C 1.360 176.890 175.510 0.034 0.000 1.016 153 N CA 1.042 54.117 53.050 0.042 0.000 0.872 153 N CB -0.101 38.396 38.487 0.016 0.000 0.973 153 N HN 0.555 nan 8.380 nan 0.000 0.433 154 E N 0.078 120.309 120.200 0.052 0.000 2.153 154 E HA -0.161 4.221 4.350 0.054 0.000 0.194 154 E C 1.635 178.289 176.600 0.090 0.000 0.988 154 E CA 0.596 57.030 56.400 0.057 0.000 0.811 154 E CB -0.174 29.558 29.700 0.053 0.000 0.746 154 E HN 0.387 nan 8.360 nan 0.000 0.466 155 F N 1.539 121.461 119.950 -0.047 0.000 2.113 155 F HA -0.164 4.404 4.527 0.068 0.000 0.297 155 F C 2.194 177.993 175.800 -0.002 0.000 1.103 155 F CA 1.625 59.593 58.000 -0.052 0.000 1.248 155 F CB -0.636 38.231 39.000 -0.221 0.000 0.999 155 F HN -0.178 nan 8.300 nan 0.000 0.475 156 T N -0.038 114.238 114.554 -0.464 0.000 2.684 156 T HA -0.196 4.186 4.350 0.054 0.000 0.267 156 T C 1.850 176.383 174.700 -0.278 0.000 1.036 156 T CA 2.222 64.020 62.100 -0.502 0.000 1.148 156 T CB -0.834 67.912 68.868 -0.203 0.000 0.863 156 T HN 0.359 nan 8.240 nan 0.000 0.436 157 T N 0.521 114.994 114.554 -0.134 0.000 2.759 157 T HA -0.155 4.227 4.350 0.054 0.000 0.269 157 T C 1.761 176.423 174.700 -0.063 0.000 1.042 157 T CA 1.639 63.694 62.100 -0.075 0.000 1.140 157 T CB -0.411 68.442 68.868 -0.026 0.000 0.864 157 T HN 0.582 nan 8.240 nan 0.000 0.455 158 H N 0.808 119.802 119.070 -0.127 0.000 2.353 158 H HA 0.032 4.575 4.556 -0.021 0.000 0.300 158 H C 2.018 177.278 175.328 -0.114 0.000 1.090 158 H CA 1.440 57.434 56.048 -0.090 0.000 1.327 158 H CB -0.424 29.312 29.762 -0.043 0.000 1.383 158 H HN 0.324 nan 8.280 nan 0.000 0.508 159 I N -0.028 120.440 120.570 -0.170 0.000 2.163 159 I HA -0.308 3.894 4.170 0.054 0.000 0.243 159 I C 2.219 178.229 176.117 -0.179 0.000 1.085 159 I CA 1.260 62.444 61.300 -0.194 0.000 1.347 159 I CB -0.292 37.559 38.000 -0.249 0.000 1.044 159 I HN 0.294 nan 8.210 nan 0.000 0.408 160 L N 0.114 121.240 121.223 -0.162 0.000 2.046 160 L HA -0.211 4.161 4.340 0.054 0.000 0.208 160 L C 2.502 179.301 176.870 -0.118 0.000 1.077 160 L CA 1.484 56.252 54.840 -0.119 0.000 0.747 160 L CB -0.622 41.378 42.059 -0.098 0.000 0.896 160 L HN 0.268 nan 8.230 nan 0.000 0.432 161 E N -0.347 119.761 120.200 -0.153 0.000 2.072 161 E HA -0.181 4.201 4.350 0.054 0.000 0.191 161 E C 2.299 178.808 176.600 -0.153 0.000 0.985 161 E CA 1.184 57.494 56.400 -0.150 0.000 0.801 161 E CB -0.061 29.543 29.700 -0.161 0.000 0.750 161 E HN 0.234 nan 8.360 nan 0.000 0.452 162 V N 1.452 121.223 119.914 -0.239 0.000 2.287 162 V HA -0.289 3.863 4.120 0.054 0.000 0.248 162 V C 2.228 178.343 176.094 0.035 0.000 1.053 162 V CA 1.703 63.941 62.300 -0.103 0.000 1.027 162 V CB -0.378 31.331 31.823 -0.188 0.000 0.646 162 V HN 0.269 nan 8.190 nan 0.000 0.447 163 I N -0.109 120.436 120.570 -0.043 0.000 2.202 163 I HA -0.236 3.966 4.170 0.054 0.000 0.242 163 I C 2.458 178.580 176.117 0.008 0.000 1.091 163 I CA 1.821 63.111 61.300 -0.017 0.000 1.368 163 I CB -0.516 37.457 38.000 -0.046 0.000 1.058 163 I HN 0.397 nan 8.210 nan 0.000 0.410 164 N N 0.841 119.527 118.700 -0.023 0.000 2.142 164 N HA -0.165 4.608 4.740 0.054 0.000 0.186 164 N C 1.986 177.476 175.510 -0.033 0.000 1.023 164 N CA 1.265 54.298 53.050 -0.029 0.000 0.852 164 N CB 0.093 38.553 38.487 -0.046 0.000 0.998 164 N HN 0.313 nan 8.380 nan 0.000 0.424 165 A N 1.218 124.011 122.820 -0.044 0.000 1.883 165 A HA -0.180 4.172 4.320 0.054 0.000 0.217 165 A C 1.889 179.385 177.584 -0.146 0.000 1.186 165 A CA 1.221 53.191 52.037 -0.112 0.000 0.624 165 A CB -0.935 17.977 19.000 -0.146 0.000 0.822 165 A HN 0.462 nan 8.150 nan 0.000 0.444 166 H N -1.643 117.395 119.070 -0.053 0.000 2.395 166 H HA -0.044 4.538 4.556 0.044 0.000 0.299 166 H C 2.151 177.462 175.328 -0.027 0.000 1.070 166 H CA 1.572 57.601 56.048 -0.032 0.000 1.356 166 H CB -0.213 29.533 29.762 -0.027 0.000 1.401 166 H HN 0.559 nan 8.280 nan 0.000 0.524 167 M N 0.719 120.360 119.600 0.068 0.000 2.067 167 M HA -0.160 4.352 4.480 0.054 0.000 0.260 167 M C 2.174 178.472 176.300 -0.004 0.000 1.069 167 M CA 1.430 56.745 55.300 0.025 0.000 1.117 167 M CB -0.010 32.595 32.600 0.009 0.000 1.334 167 M HN 0.005 nan 8.290 nan 0.000 0.407 168 V N 0.858 120.755 119.914 -0.029 0.000 2.307 168 V HA -0.274 3.878 4.120 0.054 0.000 0.245 168 V C 2.347 178.411 176.094 -0.050 0.000 1.045 168 V CA 1.653 63.926 62.300 -0.044 0.000 1.024 168 V CB -0.779 31.006 31.823 -0.063 0.000 0.651 168 V HN 0.522 nan 8.190 nan 0.000 0.449 169 L N 0.987 122.163 121.223 -0.079 0.000 2.191 169 L HA -0.139 4.233 4.340 0.054 0.000 0.212 169 L C 2.647 179.500 176.870 -0.029 0.000 1.103 169 L CA 1.663 56.458 54.840 -0.075 0.000 0.769 169 L CB -0.592 41.387 42.059 -0.133 0.000 0.908 169 L HN 0.555 nan 8.230 nan 0.000 0.438 170 S N -0.804 114.890 115.700 -0.011 0.000 2.428 170 S HA -0.122 4.381 4.470 0.054 0.000 0.230 170 S C 1.863 176.469 174.600 0.010 0.000 1.014 170 S CA 0.474 58.683 58.200 0.014 0.000 0.957 170 S CB -0.145 63.076 63.200 0.036 0.000 0.784 170 S HN 0.384 nan 8.310 nan 0.000 0.499 171 K N 1.683 122.084 120.400 0.002 0.000 2.062 171 K HA 0.178 4.530 4.320 0.054 0.000 0.205 171 K C 2.555 179.156 176.600 0.001 0.000 1.051 171 K CA 1.026 57.313 56.287 0.001 0.000 0.941 171 K CB -0.498 31.999 32.500 -0.004 0.000 0.719 171 K HN 0.450 nan 8.250 nan 0.000 0.440 172 A N 1.741 124.559 122.820 -0.003 0.000 1.972 172 A HA -0.193 4.159 4.320 0.054 0.000 0.219 172 A C 1.671 179.262 177.584 0.012 0.000 1.169 172 A CA 1.823 53.861 52.037 0.003 0.000 0.635 172 A CB -0.516 18.483 19.000 -0.000 0.000 0.810 172 A HN 0.280 nan 8.150 nan 0.000 0.446 173 N N -1.391 117.317 118.700 0.014 0.000 2.416 173 N HA 0.168 4.940 4.740 0.054 0.000 0.177 173 N C 0.171 175.692 175.510 0.017 0.000 1.036 173 N CA 0.921 53.983 53.050 0.020 0.000 0.901 173 N CB 0.271 38.773 38.487 0.025 0.000 0.976 173 N HN 0.391 nan 8.380 nan 0.000 0.444 174 S N 0.000 115.708 115.700 0.014 0.000 2.498 174 S HA 0.000 4.502 4.470 0.054 0.000 0.327 174 S CA 0.000 58.207 58.200 0.012 0.000 1.107 174 S CB 0.000 63.208 63.200 0.013 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517