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 3puf_1_C DATA FIRST_RESID 8 DATA SEQUENCE AIERHRVHLR SATLRDAVPA TLHLLPCEVA VDGPAPVGRF FTPAIRQGPE DATA SEQUENCE GLEVSFRGRC LRGEEVAVPP GLVGYVMVTE EXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXD RFIGATANFS RFTLWGLETI PGPDAKVRGA LTWPSLAAAI DATA SEQUENCE HAQVP 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.606 177.584 0.037 0.000 1.274 8 A CA 0.000 52.051 52.037 0.024 0.000 0.836 8 A CB 0.000 19.012 19.000 0.020 0.000 0.831 9 I N -1.408 119.185 120.570 0.039 0.000 3.578 9 I HA 0.336 4.506 4.170 0.000 0.000 0.295 9 I C 1.344 177.497 176.117 0.059 0.000 1.280 9 I CA 1.502 62.834 61.300 0.053 0.000 1.347 9 I CB 0.111 38.128 38.000 0.029 0.000 1.051 9 I HN 0.216 nan 8.210 nan 0.000 0.460 10 E N 1.842 122.068 120.200 0.044 0.000 2.268 10 E HA -0.121 4.229 4.350 0.000 0.000 0.195 10 E C 2.516 179.123 176.600 0.012 0.000 0.995 10 E CA 1.573 57.996 56.400 0.038 0.000 0.836 10 E CB -0.176 29.546 29.700 0.037 0.000 0.763 10 E HN 0.593 nan 8.360 nan 0.000 0.491 11 R N -0.243 120.261 120.500 0.008 0.000 2.105 11 R HA -0.165 4.175 4.340 0.000 0.000 0.239 11 R C 1.843 178.072 176.300 -0.118 0.000 1.135 11 R CA 2.218 58.286 56.100 -0.054 0.000 0.967 11 R CB -1.540 28.721 30.300 -0.065 0.000 0.861 11 R HN 0.417 nan 8.270 nan 0.000 0.442 12 H N -0.331 118.715 119.070 -0.041 0.000 2.551 12 H HA 0.159 4.714 4.556 -0.000 0.000 0.266 12 H C 0.462 175.741 175.328 -0.082 0.000 0.964 12 H CA 0.642 56.659 56.048 -0.051 0.000 1.180 12 H CB 0.305 30.041 29.762 -0.043 0.000 1.408 12 H HN 0.559 nan 8.280 nan 0.000 0.563 13 R N 0.565 121.055 120.500 -0.016 0.000 2.445 13 R HA 0.484 4.824 4.340 0.000 0.000 0.308 13 R C -1.438 174.730 176.300 -0.219 0.000 0.961 13 R CA -0.742 55.270 56.100 -0.146 0.000 0.862 13 R CB 1.729 31.891 30.300 -0.230 0.000 1.144 13 R HN -0.154 nan 8.270 nan 0.000 0.447 14 V N 4.129 123.898 119.914 -0.242 0.000 2.357 14 V HA 0.225 4.345 4.120 0.000 0.000 0.284 14 V C 0.121 176.034 176.094 -0.301 0.000 1.018 14 V CA -0.783 61.388 62.300 -0.215 0.000 0.841 14 V CB 1.022 32.782 31.823 -0.105 0.000 0.991 14 V HN 0.715 nan 8.190 nan 0.000 0.437 15 H N 4.951 123.832 119.070 -0.316 0.000 2.525 15 H HA 0.494 5.050 4.556 -0.000 0.000 0.339 15 H C -0.234 175.057 175.328 -0.061 0.000 1.109 15 H CA -0.320 55.566 56.048 -0.270 0.000 1.352 15 H CB 2.024 31.477 29.762 -0.516 0.000 1.461 15 H HN 0.605 nan 8.280 nan 0.000 0.533 16 L N 0.934 122.234 121.223 0.130 0.000 2.329 16 L HA 0.473 4.813 4.340 0.000 0.000 0.279 16 L C 0.013 176.977 176.870 0.156 0.000 1.014 16 L CA -1.085 53.837 54.840 0.135 0.000 0.814 16 L CB 1.393 43.469 42.059 0.029 0.000 1.257 16 L HN 0.347 nan 8.230 nan 0.000 0.424 17 R N 2.312 122.899 120.500 0.146 0.000 2.399 17 R HA 0.149 4.489 4.340 0.000 0.000 0.324 17 R C 0.446 176.757 176.300 0.018 0.000 1.030 17 R CA 0.023 56.174 56.100 0.085 0.000 0.984 17 R CB 0.298 30.621 30.300 0.038 0.000 0.961 17 R HN 0.898 nan 8.270 nan 0.000 0.433 18 S N 2.424 118.135 115.700 0.018 0.000 2.402 18 S HA -0.142 4.328 4.470 0.000 0.000 0.229 18 S C 1.902 176.490 174.600 -0.019 0.000 1.021 18 S CA 1.310 59.501 58.200 -0.015 0.000 0.974 18 S CB 0.068 63.269 63.200 0.002 0.000 0.800 18 S HN 0.774 nan 8.310 nan 0.000 0.484 19 A N 1.610 124.427 122.820 -0.005 0.000 2.014 19 A HA -0.068 4.252 4.320 0.000 0.000 0.218 19 A C 2.334 179.918 177.584 -0.000 0.000 1.163 19 A CA 1.744 53.779 52.037 -0.002 0.000 0.652 19 A CB -1.042 17.956 19.000 -0.003 0.000 0.808 19 A HN 0.612 nan 8.150 nan 0.000 0.449 20 T N -2.091 112.459 114.554 -0.007 0.000 3.055 20 T HA 0.081 4.431 4.350 0.000 0.000 0.265 20 T C 1.663 176.367 174.700 0.006 0.000 1.111 20 T CA 1.013 63.114 62.100 0.003 0.000 1.118 20 T CB -0.418 68.452 68.868 0.004 0.000 0.909 20 T HN 0.278 nan 8.240 nan 0.000 0.501 21 L N 0.465 121.659 121.223 -0.049 0.000 2.141 21 L HA 0.081 4.421 4.340 0.000 0.000 0.209 21 L C 3.606 180.546 176.870 0.117 0.000 1.094 21 L CA 1.433 56.220 54.840 -0.088 0.000 0.763 21 L CB -0.709 41.177 42.059 -0.288 0.000 0.908 21 L HN 0.364 nan 8.230 nan 0.000 0.437 22 R N -0.423 120.117 120.500 0.066 0.000 2.075 22 R HA -0.044 4.296 4.340 0.000 0.000 0.226 22 R C 1.017 177.361 176.300 0.073 0.000 1.114 22 R CA 1.334 57.478 56.100 0.074 0.000 0.972 22 R CB -1.183 29.142 30.300 0.041 0.000 0.869 22 R HN 0.282 nan 8.270 nan 0.000 0.437 23 D N 1.063 121.499 120.400 0.060 0.000 2.517 23 D HA 0.439 5.079 4.640 0.000 0.000 0.220 23 D C -1.045 175.300 176.300 0.075 0.000 1.158 23 D CA 0.507 54.540 54.000 0.054 0.000 0.992 23 D CB 0.518 41.340 40.800 0.037 0.000 1.058 23 D HN 0.530 nan 8.370 nan 0.000 0.516 24 A N 2.074 124.946 122.820 0.088 0.000 2.611 24 A HA 0.329 4.649 4.320 0.000 0.000 0.282 24 A C -0.288 177.341 177.584 0.074 0.000 1.114 24 A CA -0.639 51.460 52.037 0.103 0.000 0.800 24 A CB 0.881 19.985 19.000 0.174 0.000 1.325 24 A HN 0.177 nan 8.150 nan 0.000 0.411 25 V N 3.591 123.544 119.914 0.065 0.000 2.614 25 V HA 0.245 4.365 4.120 0.000 0.000 0.291 25 V C -1.913 174.219 176.094 0.063 0.000 1.049 25 V CA -1.093 61.240 62.300 0.054 0.000 1.038 25 V CB 0.834 32.687 31.823 0.049 0.000 0.980 25 V HN 0.774 nan 8.190 nan 0.000 0.481 26 P HA 0.214 nan 4.420 nan 0.000 0.264 26 P C -0.649 176.703 177.300 0.087 0.000 1.183 26 P CA 0.277 63.422 63.100 0.074 0.000 0.763 26 P CB 0.441 32.176 31.700 0.059 0.000 0.807 27 A N 2.360 125.250 122.820 0.116 0.000 2.330 27 A HA 0.589 4.909 4.320 0.000 0.000 0.327 27 A C 0.112 177.730 177.584 0.056 0.000 1.155 27 A CA -0.456 51.634 52.037 0.089 0.000 0.803 27 A CB 0.480 19.537 19.000 0.094 0.000 1.208 27 A HN 0.548 nan 8.150 nan 0.000 0.477 28 T N 1.427 116.005 114.554 0.040 0.000 2.737 28 T HA 0.492 4.842 4.350 0.000 0.000 0.296 28 T C -0.225 174.430 174.700 -0.075 0.000 0.922 28 T CA -0.333 61.763 62.100 -0.007 0.000 1.079 28 T CB -0.084 68.831 68.868 0.079 0.000 0.892 28 T HN 0.365 nan 8.240 nan 0.000 0.514 29 L N 4.919 126.017 121.223 -0.209 0.000 2.296 29 L HA 0.427 4.767 4.340 0.000 0.000 0.286 29 L C 0.046 176.775 176.870 -0.235 0.000 1.023 29 L CA -0.528 54.175 54.840 -0.228 0.000 0.812 29 L CB 1.260 43.065 42.059 -0.423 0.000 1.223 29 L HN 0.785 nan 8.230 nan 0.000 0.421 30 H N 4.422 123.536 119.070 0.073 0.000 2.547 30 H HA 0.304 4.860 4.556 -0.000 0.000 0.342 30 H C -0.874 174.546 175.328 0.152 0.000 1.048 30 H CA -0.764 55.424 56.048 0.233 0.000 1.204 30 H CB 3.231 33.133 29.762 0.234 0.000 1.493 30 H HN 0.298 nan 8.280 nan 0.000 0.511 31 L N 4.923 126.380 121.223 0.389 0.000 2.264 31 L HA 0.288 4.628 4.340 0.000 0.000 0.287 31 L C -0.882 176.162 176.870 0.290 0.000 1.039 31 L CA -0.307 54.662 54.840 0.216 0.000 0.829 31 L CB 0.182 42.320 42.059 0.133 0.000 1.211 31 L HN 0.427 nan 8.230 nan 0.000 0.427 32 L N 7.055 128.349 121.223 0.119 0.000 2.371 32 L HA 0.419 4.759 4.340 0.000 0.000 0.272 32 L C -1.163 175.753 176.870 0.076 0.000 1.124 32 L CA -1.247 53.626 54.840 0.056 0.000 0.816 32 L CB 0.502 42.430 42.059 -0.217 0.000 1.129 32 L HN 0.525 nan 8.230 nan 0.000 0.448 33 P HA 0.062 nan 4.420 nan 0.000 0.255 33 P C -0.556 176.787 177.300 0.071 0.000 1.357 33 P CA -0.074 63.088 63.100 0.103 0.000 0.839 33 P CB -0.145 31.638 31.700 0.139 0.000 1.356 34 C N -1.828 117.499 119.300 0.045 0.000 2.802 34 C HA 0.753 5.213 4.460 0.000 0.000 0.307 34 C C -0.201 174.802 174.990 0.021 0.000 1.222 34 C CA -1.277 57.774 59.018 0.054 0.000 1.580 34 C CB 1.510 29.323 27.740 0.121 0.000 2.119 34 C HN 0.073 nan 8.230 nan 0.000 0.479 35 E N 1.358 121.575 120.200 0.030 0.000 2.130 35 E HA 0.552 4.903 4.350 0.000 0.000 0.284 35 E C -0.907 175.708 176.600 0.025 0.000 1.018 35 E CA -0.339 56.068 56.400 0.013 0.000 0.817 35 E CB 0.842 30.548 29.700 0.010 0.000 1.078 35 E HN 0.642 nan 8.360 nan 0.000 0.396 36 V N 5.600 125.519 119.914 0.008 0.000 2.311 36 V HA 0.345 4.465 4.120 0.000 0.000 0.275 36 V C 1.343 177.438 176.094 0.002 0.000 1.022 36 V CA 0.026 62.339 62.300 0.022 0.000 0.830 36 V CB 0.525 32.361 31.823 0.022 0.000 1.012 36 V HN 0.936 nan 8.190 nan 0.000 0.452 37 A N 4.482 127.306 122.820 0.006 0.000 1.997 37 A HA -0.108 4.212 4.320 0.000 0.000 0.221 37 A C 1.342 178.923 177.584 -0.006 0.000 1.172 37 A CA 1.760 53.796 52.037 -0.001 0.000 0.645 37 A CB -0.179 18.820 19.000 -0.001 0.000 0.813 37 A HN 0.633 nan 8.150 nan 0.000 0.454 38 V N 0.166 120.077 119.914 -0.006 0.000 3.237 38 V HA 0.289 4.409 4.120 0.000 0.000 0.305 38 V C -0.740 175.346 176.094 -0.014 0.000 1.096 38 V CA 0.132 62.427 62.300 -0.009 0.000 1.130 38 V CB 1.233 33.051 31.823 -0.008 0.000 1.048 38 V HN 0.497 nan 8.190 nan 0.000 0.484 39 D N 2.327 122.720 120.400 -0.012 0.000 2.323 39 D HA 0.672 5.312 4.640 0.000 0.000 0.242 39 D C -0.091 176.205 176.300 -0.007 0.000 1.347 39 D CA 0.837 54.830 54.000 -0.012 0.000 0.988 39 D CB 1.046 41.841 40.800 -0.009 0.000 1.314 39 D HN 0.957 nan 8.370 nan 0.000 0.564 40 G N 1.517 110.312 108.800 -0.008 0.000 2.348 40 G HA2 0.481 4.441 3.960 0.000 0.000 0.296 40 G HA3 0.481 4.441 3.960 0.000 0.000 0.296 40 G C -2.490 172.410 174.900 -0.000 0.000 1.258 40 G CA -0.784 44.315 45.100 -0.002 0.000 0.868 40 G HN 0.288 nan 8.290 nan 0.000 0.488 41 P HA 0.733 nan 4.420 nan 0.000 0.276 41 P C -0.658 176.652 177.300 0.016 0.000 1.244 41 P CA -0.055 63.054 63.100 0.014 0.000 0.801 41 P CB 1.603 33.316 31.700 0.021 0.000 1.006 42 A N 1.856 124.692 122.820 0.025 0.000 2.547 42 A HA 0.572 4.892 4.320 0.000 0.000 0.297 42 A C -2.746 174.885 177.584 0.078 0.000 1.056 42 A CA -0.927 51.133 52.037 0.038 0.000 0.688 42 A CB 1.124 20.128 19.000 0.006 0.000 1.282 42 A HN 0.505 nan 8.150 nan 0.000 0.400 43 P HA 0.286 nan 4.420 nan 0.000 0.231 43 P C 0.757 178.196 177.300 0.231 0.000 1.811 43 P CA -0.111 63.101 63.100 0.186 0.000 1.051 43 P CB 0.216 32.068 31.700 0.254 0.000 1.951 44 V N 1.590 121.593 119.914 0.149 0.000 2.343 44 V HA -0.154 3.966 4.120 0.000 0.000 0.247 44 V C 2.588 178.793 176.094 0.185 0.000 1.051 44 V CA 2.513 64.904 62.300 0.152 0.000 1.036 44 V CB -1.385 30.476 31.823 0.064 0.000 0.654 44 V HN 0.464 nan 8.190 nan 0.000 0.451 45 G N -0.903 107.976 108.800 0.132 0.000 2.625 45 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 45 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 45 G C 1.737 176.668 174.900 0.051 0.000 1.132 45 G CA 0.275 45.433 45.100 0.097 0.000 0.782 45 G HN 0.453 nan 8.290 nan 0.000 0.538 46 R N -1.513 119.016 120.500 0.049 0.000 2.142 46 R HA 0.273 4.613 4.340 0.000 0.000 0.204 46 R C 1.758 177.923 176.300 -0.225 0.000 1.059 46 R CA 0.374 56.406 56.100 -0.114 0.000 1.055 46 R CB -0.030 30.167 30.300 -0.171 0.000 0.976 46 R HN 0.393 nan 8.270 nan 0.000 0.483 47 F N -1.224 118.765 119.950 0.065 0.000 2.399 47 F HA 0.119 4.646 4.527 0.000 0.000 0.282 47 F C 1.835 177.688 175.800 0.089 0.000 1.027 47 F CA 0.273 58.316 58.000 0.072 0.000 1.333 47 F CB -0.402 38.655 39.000 0.093 0.000 1.132 47 F HN -0.154 nan 8.300 nan 0.000 0.590 48 F N 1.353 121.391 119.950 0.145 0.000 2.037 48 F HA -0.148 4.379 4.527 0.000 0.000 0.291 48 F C 2.567 178.338 175.800 -0.048 0.000 1.137 48 F CA 2.208 60.200 58.000 -0.012 0.000 1.178 48 F CB -0.902 38.022 39.000 -0.128 0.000 0.995 48 F HN -0.149 nan 8.300 nan 0.000 0.472 49 T N 1.843 116.466 114.554 0.115 0.000 2.635 49 T HA -0.142 4.208 4.350 0.000 0.000 0.267 49 T C -0.563 174.129 174.700 -0.013 0.000 1.040 49 T CA 1.761 63.894 62.100 0.054 0.000 1.156 49 T CB -1.881 67.073 68.868 0.142 0.000 0.863 49 T HN 0.285 nan 8.240 nan 0.000 0.430 50 P HA 0.205 nan 4.420 nan 0.000 0.234 50 P C 0.833 178.101 177.300 -0.054 0.000 1.167 50 P CA 0.762 63.846 63.100 -0.027 0.000 0.763 50 P CB -0.127 31.553 31.700 -0.033 0.000 0.835 51 A N -0.434 122.327 122.820 -0.097 0.000 2.220 51 A HA 0.179 4.499 4.320 0.000 0.000 0.211 51 A C 1.149 178.637 177.584 -0.160 0.000 1.176 51 A CA -0.232 51.732 52.037 -0.122 0.000 0.834 51 A CB -0.697 18.225 19.000 -0.130 0.000 0.868 51 A HN 0.111 nan 8.150 nan 0.000 0.488 52 I N 1.065 121.529 120.570 -0.176 0.000 2.587 52 I HA 0.142 4.312 4.170 0.000 0.000 0.284 52 I C 0.713 176.822 176.117 -0.014 0.000 1.134 52 I CA 0.251 61.488 61.300 -0.105 0.000 1.410 52 I CB 0.344 38.331 38.000 -0.022 0.000 1.392 52 I HN 0.186 nan 8.210 nan 0.000 0.545 53 R N 3.790 124.299 120.500 0.015 0.000 2.873 53 R HA 0.437 4.777 4.340 0.000 0.000 0.264 53 R C -0.819 175.511 176.300 0.051 0.000 1.026 53 R CA -0.700 55.416 56.100 0.025 0.000 1.002 53 R CB 1.249 31.555 30.300 0.011 0.000 1.174 53 R HN 0.414 nan 8.270 nan 0.000 0.488 54 Q N 0.452 120.273 119.800 0.035 0.000 2.325 54 Q HA 0.442 4.782 4.340 0.000 0.000 0.262 54 Q C -0.597 175.419 176.000 0.027 0.000 0.968 54 Q CA -0.277 55.545 55.803 0.032 0.000 0.877 54 Q CB 1.945 30.695 28.738 0.020 0.000 1.253 54 Q HN 0.877 nan 8.270 nan 0.000 0.448 55 G N 2.587 111.405 108.800 0.031 0.000 3.107 55 G HA2 0.515 4.475 3.960 0.000 0.000 0.232 55 G HA3 0.515 4.475 3.960 0.000 0.000 0.232 55 G C -1.887 173.023 174.900 0.018 0.000 1.339 55 G CA -0.875 44.241 45.100 0.026 0.000 1.033 55 G HN 0.368 nan 8.290 nan 0.000 0.567 56 P HA 0.066 nan 4.420 nan 0.000 0.215 56 P C 1.393 178.697 177.300 0.008 0.000 1.157 56 P CA 1.075 64.181 63.100 0.011 0.000 0.859 56 P CB 0.395 32.103 31.700 0.012 0.000 0.786 57 E N -0.591 119.616 120.200 0.012 0.000 2.004 57 E HA 0.137 4.487 4.350 0.000 0.000 0.192 57 E C 1.347 177.943 176.600 -0.007 0.000 0.987 57 E CA 1.243 57.647 56.400 0.006 0.000 0.822 57 E CB -0.420 29.290 29.700 0.016 0.000 0.779 57 E HN 0.232 nan 8.360 nan 0.000 0.458 58 G N -0.547 108.252 108.800 -0.002 0.000 2.827 58 G HA2 0.338 4.298 3.960 0.000 0.000 0.202 58 G HA3 0.338 4.298 3.960 0.000 0.000 0.202 58 G C -1.369 173.536 174.900 0.009 0.000 1.185 58 G CA -0.779 44.307 45.100 -0.024 0.000 0.920 58 G HN -0.040 nan 8.290 nan 0.000 0.550 59 L N 1.621 122.835 121.223 -0.014 0.000 2.453 59 L HA 0.372 4.712 4.340 0.000 0.000 0.272 59 L C 0.255 177.290 176.870 0.275 0.000 1.182 59 L CA 0.602 55.501 54.840 0.098 0.000 0.858 59 L CB 0.400 42.502 42.059 0.071 0.000 1.120 59 L HN 0.525 nan 8.230 nan 0.000 0.474 60 E N 1.945 122.291 120.200 0.243 0.000 2.187 60 E HA 0.680 5.030 4.350 0.000 0.000 0.268 60 E C -1.160 175.489 176.600 0.081 0.000 0.896 60 E CA -0.479 56.039 56.400 0.195 0.000 0.766 60 E CB 3.038 32.794 29.700 0.093 0.000 1.142 60 E HN 0.309 nan 8.360 nan 0.000 0.408 61 V N 1.508 121.393 119.914 -0.048 0.000 3.225 61 V HA 0.437 4.557 4.120 0.000 0.000 0.293 61 V C -1.679 174.294 176.094 -0.203 0.000 1.405 61 V CA -0.513 61.612 62.300 -0.292 0.000 1.038 61 V CB 2.595 33.942 31.823 -0.792 0.000 1.123 61 V HN 0.793 nan 8.190 nan 0.000 0.447 62 S N 3.407 119.015 115.700 -0.153 0.000 2.532 62 S HA 0.783 5.253 4.470 0.000 0.000 0.299 62 S C -1.267 173.367 174.600 0.058 0.000 1.105 62 S CA -0.472 57.708 58.200 -0.033 0.000 1.018 62 S CB 1.594 64.782 63.200 -0.020 0.000 1.021 62 S HN 1.048 nan 8.310 nan 0.000 0.483 63 F N 4.224 124.146 119.950 -0.047 0.000 2.477 63 F HA 0.607 5.134 4.527 -0.000 0.000 0.335 63 F C 0.845 176.630 175.800 -0.026 0.000 1.130 63 F CA -0.611 57.384 58.000 -0.008 0.000 0.948 63 F CB 0.989 39.997 39.000 0.013 0.000 1.154 63 F HN 0.796 nan 8.300 nan 0.000 0.439 64 R N 3.934 124.058 120.500 -0.626 0.000 3.770 64 R HA -0.183 4.157 4.340 0.000 0.000 0.305 64 R C 0.879 177.044 176.300 -0.225 0.000 1.184 64 R CA 0.905 56.696 56.100 -0.516 0.000 0.823 64 R CB -2.222 27.694 30.300 -0.640 0.000 1.285 64 R HN 1.630 nan 8.270 nan 0.000 0.499 65 G N -0.196 108.521 108.800 -0.138 0.000 2.136 65 G HA2 -0.351 3.609 3.960 0.000 0.000 0.242 65 G HA3 -0.351 3.609 3.960 0.000 0.000 0.242 65 G C 0.040 174.918 174.900 -0.037 0.000 0.989 65 G CA 0.559 45.617 45.100 -0.070 0.000 0.682 65 G HN 0.377 nan 8.290 nan 0.000 0.522 66 R N -0.683 119.806 120.500 -0.018 0.000 2.494 66 R HA 0.500 4.840 4.340 0.000 0.000 0.305 66 R C 0.063 176.391 176.300 0.046 0.000 0.959 66 R CA -0.420 55.693 56.100 0.022 0.000 0.864 66 R CB 1.715 32.039 30.300 0.041 0.000 1.159 66 R HN 0.309 nan 8.270 nan 0.000 0.446 67 C N 4.976 124.304 119.300 0.046 0.000 2.576 67 C HA 0.338 4.798 4.460 0.000 0.000 0.401 67 C C -0.300 174.746 174.990 0.094 0.000 1.314 67 C CA -0.368 58.683 59.018 0.055 0.000 1.855 67 C CB -0.758 27.012 27.740 0.050 0.000 2.537 67 C HN 0.530 nan 8.230 nan 0.000 0.578 68 L N 6.476 127.758 121.223 0.099 0.000 2.313 68 L HA 0.618 4.958 4.340 0.000 0.000 0.283 68 L C 0.242 177.348 176.870 0.393 0.000 1.013 68 L CA 0.268 55.229 54.840 0.202 0.000 0.816 68 L CB 1.252 43.331 42.059 0.034 0.000 1.236 68 L HN 0.660 nan 8.230 nan 0.000 0.419 69 R N 1.717 122.494 120.500 0.463 0.000 2.451 69 R HA 0.785 5.125 4.340 0.000 0.000 0.307 69 R C -0.632 175.800 176.300 0.221 0.000 0.965 69 R CA -0.397 55.926 56.100 0.372 0.000 0.865 69 R CB 1.650 32.058 30.300 0.180 0.000 1.174 69 R HN 0.815 nan 8.270 nan 0.000 0.455 70 G N 1.979 110.701 108.800 -0.131 0.000 2.695 70 G HA2 0.385 4.345 3.960 0.000 0.000 0.290 70 G HA3 0.385 4.345 3.960 0.000 0.000 0.290 70 G C -1.576 172.973 174.900 -0.585 0.000 1.410 70 G CA -0.765 44.010 45.100 -0.541 0.000 0.844 70 G HN 0.570 nan 8.290 nan 0.000 0.478 71 E N -0.917 119.001 120.200 -0.470 0.000 2.256 71 E HA 0.599 4.949 4.350 0.000 0.000 0.267 71 E C -1.049 175.307 176.600 -0.407 0.000 0.892 71 E CA -0.804 55.383 56.400 -0.356 0.000 0.775 71 E CB 2.199 31.763 29.700 -0.228 0.000 1.207 71 E HN 0.140 nan 8.360 nan 0.000 0.420 72 E N 1.220 121.227 120.200 -0.322 0.000 2.217 72 E HA 0.191 4.541 4.350 0.000 0.000 0.279 72 E C -0.540 175.852 176.600 -0.347 0.000 1.068 72 E CA -0.408 55.799 56.400 -0.323 0.000 0.882 72 E CB 1.201 30.781 29.700 -0.200 0.000 1.039 72 E HN 0.388 nan 8.360 nan 0.000 0.418 73 V N 2.487 122.071 119.914 -0.550 0.000 2.407 73 V HA 0.581 4.701 4.120 0.000 0.000 0.278 73 V C 0.535 176.410 176.094 -0.365 0.000 1.037 73 V CA -0.679 61.303 62.300 -0.530 0.000 0.900 73 V CB 1.319 32.652 31.823 -0.817 0.000 0.983 73 V HN 0.887 nan 8.190 nan 0.000 0.459 74 A N 4.883 127.603 122.820 -0.166 0.000 2.327 74 A HA 0.639 4.959 4.320 0.000 0.000 0.283 74 A C -0.114 177.483 177.584 0.022 0.000 1.127 74 A CA -0.417 51.589 52.037 -0.053 0.000 0.810 74 A CB 0.725 19.699 19.000 -0.044 0.000 1.066 74 A HN 0.673 nan 8.150 nan 0.000 0.492 75 V N 4.599 124.561 119.914 0.080 0.000 2.479 75 V HA 0.135 4.255 4.120 0.000 0.000 0.281 75 V C -1.806 174.307 176.094 0.031 0.000 1.031 75 V CA -0.720 61.637 62.300 0.095 0.000 1.038 75 V CB 0.241 32.097 31.823 0.056 0.000 0.981 75 V HN 0.805 nan 8.190 nan 0.000 0.478 76 P HA 0.152 nan 4.420 nan 0.000 0.267 76 P C -2.454 174.841 177.300 -0.009 0.000 1.200 76 P CA -0.958 62.149 63.100 0.012 0.000 0.772 76 P CB -0.250 31.463 31.700 0.021 0.000 0.855 77 P HA 0.049 nan 4.420 nan 0.000 0.268 77 P C 0.787 178.072 177.300 -0.025 0.000 1.204 77 P CA 0.740 63.827 63.100 -0.022 0.000 0.768 77 P CB 0.368 32.056 31.700 -0.020 0.000 0.842 78 G N 1.614 110.397 108.800 -0.030 0.000 2.218 78 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 78 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 78 G C -0.290 174.590 174.900 -0.034 0.000 0.994 78 G CA -0.294 44.787 45.100 -0.031 0.000 0.637 78 G HN 0.483 nan 8.290 nan 0.000 0.505 79 L N 0.258 121.457 121.223 -0.040 0.000 2.323 79 L HA 0.887 5.227 4.340 0.000 0.000 0.265 79 L C -0.178 176.632 176.870 -0.099 0.000 1.012 79 L CA -1.427 53.383 54.840 -0.050 0.000 0.820 79 L CB 2.458 44.499 42.059 -0.030 0.000 1.334 79 L HN -0.038 nan 8.230 nan 0.000 0.427 80 V N 0.152 119.977 119.914 -0.148 0.000 2.760 80 V HA 0.609 4.729 4.120 0.000 0.000 0.309 80 V C 0.005 175.807 176.094 -0.486 0.000 1.077 80 V CA -0.667 61.447 62.300 -0.309 0.000 0.910 80 V CB 2.003 33.664 31.823 -0.270 0.000 1.008 80 V HN 0.821 nan 8.190 nan 0.000 0.424 81 G N 2.435 110.703 108.800 -0.888 0.000 2.322 81 G HA2 0.607 4.567 3.960 0.000 0.000 0.309 81 G HA3 0.607 4.567 3.960 0.000 0.000 0.309 81 G C -1.543 172.693 174.900 -1.107 0.000 1.121 81 G CA -0.081 44.133 45.100 -1.477 0.000 0.886 81 G HN 0.443 nan 8.290 nan 0.000 0.447 82 Y N 0.889 121.022 120.300 -0.278 0.000 2.499 82 Y HA 0.489 5.039 4.550 0.000 0.000 0.347 82 Y C -0.078 175.919 175.900 0.163 0.000 0.987 82 Y CA -0.858 57.233 58.100 -0.015 0.000 1.044 82 Y CB 2.838 41.288 38.460 -0.017 0.000 1.245 82 Y HN 0.351 nan 8.280 nan 0.000 0.461 83 V N 5.192 125.316 119.914 0.349 0.000 2.357 83 V HA 0.407 4.527 4.120 0.000 0.000 0.284 83 V C -0.315 175.884 176.094 0.175 0.000 1.018 83 V CA -0.754 61.693 62.300 0.246 0.000 0.841 83 V CB 0.878 32.822 31.823 0.202 0.000 0.991 83 V HN 0.658 nan 8.190 nan 0.000 0.437 84 M N 5.017 124.695 119.600 0.130 0.000 2.363 84 M HA 0.657 5.137 4.480 0.000 0.000 0.343 84 M C -0.816 175.524 176.300 0.067 0.000 1.165 84 M CA -0.688 54.664 55.300 0.086 0.000 1.046 84 M CB 1.919 34.560 32.600 0.068 0.000 1.648 84 M HN 0.298 nan 8.290 nan 0.000 0.452 85 V N 1.026 120.974 119.914 0.058 0.000 2.588 85 V HA 0.585 4.705 4.120 0.000 0.000 0.304 85 V C -0.185 175.937 176.094 0.048 0.000 1.042 85 V CA -0.522 61.806 62.300 0.048 0.000 0.877 85 V CB 2.105 33.954 31.823 0.044 0.000 0.996 85 V HN 0.977 nan 8.190 nan 0.000 0.425 86 T N 2.692 117.270 114.554 0.041 0.000 2.893 86 T HA 0.668 5.018 4.350 0.000 0.000 0.291 86 T C -0.026 174.695 174.700 0.035 0.000 1.028 86 T CA 0.310 62.436 62.100 0.043 0.000 0.995 86 T CB 1.567 70.456 68.868 0.036 0.000 1.051 86 T HN 1.076 nan 8.240 nan 0.000 0.470 87 E N 1.453 121.677 120.200 0.040 0.000 2.409 87 E HA 0.520 4.870 4.350 0.000 0.000 0.257 87 E C 0.641 177.254 176.600 0.022 0.000 1.150 87 E CA 0.125 56.544 56.400 0.032 0.000 0.942 87 E CB -0.477 29.246 29.700 0.038 0.000 0.979 87 E HN 1.021 nan 8.360 nan 0.000 0.447 118 R N 1.247 121.712 120.500 -0.059 0.000 2.514 118 R HA 0.904 5.244 4.340 0.000 0.000 0.301 118 R C -1.311 174.883 176.300 -0.178 0.000 0.962 118 R CA -0.458 55.619 56.100 -0.039 0.000 0.882 118 R CB 0.757 31.025 30.300 -0.052 0.000 1.143 118 R HN 0.343 nan 8.270 nan 0.000 0.452 119 F N 0.623 120.603 119.950 0.050 0.000 2.599 119 F HA 0.796 5.323 4.527 0.000 0.000 0.311 119 F C -0.143 175.675 175.800 0.031 0.000 1.076 119 F CA -1.147 56.885 58.000 0.053 0.000 0.937 119 F CB 2.576 41.600 39.000 0.039 0.000 1.282 119 F HN 0.578 nan 8.300 nan 0.000 0.460 120 I N 0.909 121.632 120.570 0.254 0.000 2.752 120 I HA 0.787 4.957 4.170 0.000 0.000 0.295 120 I C -1.173 175.019 176.117 0.125 0.000 1.219 120 I CA -0.215 61.167 61.300 0.137 0.000 1.030 120 I CB 2.103 40.145 38.000 0.070 0.000 1.259 120 I HN 0.626 nan 8.210 nan 0.000 0.423 121 G N 5.163 114.011 108.800 0.081 0.000 2.662 121 G HA2 0.669 4.629 3.960 0.000 0.000 0.302 121 G HA3 0.669 4.629 3.960 0.000 0.000 0.302 121 G C -1.104 173.819 174.900 0.039 0.000 1.389 121 G CA -0.590 44.542 45.100 0.052 0.000 0.998 121 G HN 0.839 nan 8.290 nan 0.000 0.502 122 A N 1.996 124.823 122.820 0.011 0.000 2.444 122 A HA 0.468 4.788 4.320 0.000 0.000 0.287 122 A C 1.585 179.219 177.584 0.083 0.000 1.195 122 A CA 0.537 52.598 52.037 0.040 0.000 0.858 122 A CB -0.125 18.831 19.000 -0.073 0.000 1.117 122 A HN 1.191 nan 8.150 nan 0.000 0.521 123 T N 0.615 115.230 114.554 0.102 0.000 2.809 123 T HA 0.386 4.736 4.350 0.000 0.000 0.260 123 T C 0.864 175.634 174.700 0.117 0.000 1.039 123 T CA 1.038 63.193 62.100 0.092 0.000 1.141 123 T CB -0.156 68.758 68.868 0.077 0.000 0.869 123 T HN 1.290 nan 8.240 nan 0.000 0.437 124 A N 0.644 123.558 122.820 0.158 0.000 2.486 124 A HA 0.757 5.077 4.320 0.000 0.000 0.289 124 A C -0.887 176.820 177.584 0.205 0.000 1.176 124 A CA -0.920 51.216 52.037 0.164 0.000 0.757 124 A CB 1.369 20.453 19.000 0.140 0.000 1.337 124 A HN 0.295 nan 8.150 nan 0.000 0.423 125 N N -0.990 117.787 118.700 0.130 0.000 2.381 125 N HA 0.832 5.572 4.740 0.000 0.000 0.294 125 N C -1.583 173.992 175.510 0.108 0.000 1.216 125 N CA -0.471 52.565 53.050 -0.024 0.000 0.803 125 N CB 1.719 40.154 38.487 -0.086 0.000 1.372 125 N HN 0.784 nan 8.380 nan 0.000 0.500 126 F N -1.210 118.665 119.950 -0.123 0.000 2.654 126 F HA 0.349 4.876 4.527 -0.000 0.000 0.314 126 F C 0.284 176.042 175.800 -0.071 0.000 1.116 126 F CA -0.794 57.167 58.000 -0.064 0.000 1.017 126 F CB 0.577 39.566 39.000 -0.019 0.000 1.285 126 F HN 0.324 nan 8.300 nan 0.000 0.448 127 S N 1.568 117.338 115.700 0.117 0.000 2.497 127 S HA 0.384 4.854 4.470 0.000 0.000 0.218 127 S C 0.259 174.941 174.600 0.137 0.000 1.023 127 S CA 0.217 58.439 58.200 0.038 0.000 0.913 127 S CB -0.040 63.166 63.200 0.011 0.000 0.800 127 S HN 0.921 nan 8.310 nan 0.000 0.505 128 R N -0.074 120.578 120.500 0.253 0.000 2.716 128 R HA 0.658 4.998 4.340 0.000 0.000 0.271 128 R C -1.757 174.660 176.300 0.195 0.000 1.028 128 R CA -1.096 55.115 56.100 0.186 0.000 0.883 128 R CB 0.728 31.036 30.300 0.014 0.000 1.250 128 R HN 0.278 nan 8.270 nan 0.000 0.465 129 F N -1.022 118.906 119.950 -0.037 0.000 2.578 129 F HA 0.578 5.105 4.527 0.000 0.000 0.311 129 F C -1.167 174.536 175.800 -0.161 0.000 1.094 129 F CA -0.863 57.037 58.000 -0.167 0.000 0.923 129 F CB 2.435 41.296 39.000 -0.231 0.000 1.230 129 F HN 0.464 nan 8.300 nan 0.000 0.450 130 T N 5.085 119.536 114.554 -0.172 0.000 2.832 130 T HA 0.433 4.783 4.350 0.000 0.000 0.296 130 T C -0.603 173.977 174.700 -0.199 0.000 0.968 130 T CA -0.292 61.634 62.100 -0.290 0.000 1.107 130 T CB 1.146 69.934 68.868 -0.132 0.000 0.916 130 T HN 0.678 nan 8.240 nan 0.000 0.517 131 L N 3.841 124.808 121.223 -0.428 0.000 2.307 131 L HA 0.633 4.973 4.340 0.000 0.000 0.282 131 L C -1.551 175.091 176.870 -0.380 0.000 1.051 131 L CA -0.608 54.133 54.840 -0.164 0.000 0.804 131 L CB 0.594 42.560 42.059 -0.155 0.000 1.197 131 L HN 0.697 nan 8.230 nan 0.000 0.431 132 W N 3.765 125.154 121.300 0.148 0.000 2.702 132 W HA 0.736 5.396 4.660 -0.000 0.000 0.331 132 W C 0.193 176.768 176.519 0.094 0.000 1.049 132 W CA -0.696 56.724 57.345 0.126 0.000 1.230 132 W CB 2.226 31.781 29.460 0.158 0.000 1.408 132 W HN 0.755 nan 8.180 nan 0.000 0.492 133 G N 2.049 111.053 108.800 0.340 0.000 2.519 133 G HA2 0.553 4.513 3.960 0.000 0.000 0.307 133 G HA3 0.553 4.513 3.960 0.000 0.000 0.307 133 G C -2.071 172.962 174.900 0.220 0.000 1.266 133 G CA -1.193 44.037 45.100 0.217 0.000 0.970 133 G HN 0.473 nan 8.290 nan 0.000 0.481 134 L N 1.065 122.383 121.223 0.158 0.000 2.433 134 L HA 0.366 4.706 4.340 0.000 0.000 0.275 134 L C 1.153 178.090 176.870 0.111 0.000 1.128 134 L CA 0.945 55.865 54.840 0.133 0.000 0.875 134 L CB -0.149 41.972 42.059 0.103 0.000 1.171 134 L HN 1.021 nan 8.230 nan 0.000 0.463 135 E N 0.876 121.145 120.200 0.114 0.000 5.150 135 E HA -0.273 4.077 4.350 0.000 0.000 0.167 135 E C -0.007 176.648 176.600 0.091 0.000 1.196 135 E CA 2.022 58.477 56.400 0.091 0.000 2.189 135 E CB -1.107 28.631 29.700 0.065 0.000 1.820 135 E HN 0.855 nan 8.360 nan 0.000 0.420 136 T N -1.290 113.317 114.554 0.088 0.000 2.907 136 T HA 0.710 5.060 4.350 0.000 0.000 0.292 136 T C 0.195 174.938 174.700 0.073 0.000 1.043 136 T CA -0.844 61.298 62.100 0.070 0.000 1.003 136 T CB 1.684 70.582 68.868 0.049 0.000 1.084 136 T HN 0.169 nan 8.240 nan 0.000 0.483 137 I N 2.779 123.375 120.570 0.043 0.000 2.668 137 I HA 0.181 4.351 4.170 0.000 0.000 0.285 137 I C -1.900 174.229 176.117 0.020 0.000 1.168 137 I CA -1.652 59.656 61.300 0.013 0.000 1.424 137 I CB 0.074 38.057 38.000 -0.029 0.000 1.377 137 I HN 0.455 nan 8.210 nan 0.000 0.560 138 P HA -0.025 nan 4.420 nan 0.000 0.263 138 P C 0.353 177.664 177.300 0.018 0.000 1.175 138 P CA 0.030 63.151 63.100 0.034 0.000 0.761 138 P CB 0.335 32.063 31.700 0.045 0.000 0.794 139 G N 3.884 112.697 108.800 0.022 0.000 2.712 139 G HA2 0.102 4.063 3.960 0.000 0.000 0.258 139 G HA3 0.102 4.063 3.960 0.000 0.000 0.258 139 G C -1.516 173.392 174.900 0.014 0.000 1.241 139 G CA -0.760 44.350 45.100 0.016 0.000 0.923 139 G HN 0.338 nan 8.290 nan 0.000 0.548 140 P HA 0.047 nan 4.420 nan 0.000 0.225 140 P C 0.533 177.844 177.300 0.019 0.000 1.156 140 P CA 0.966 64.073 63.100 0.011 0.000 0.787 140 P CB 0.246 31.951 31.700 0.008 0.000 0.802 141 D N -0.558 119.854 120.400 0.020 0.000 2.336 141 D HA 0.143 4.783 4.640 0.000 0.000 0.229 141 D C 0.583 176.899 176.300 0.026 0.000 1.061 141 D CA 0.018 54.032 54.000 0.022 0.000 0.875 141 D CB -0.373 40.438 40.800 0.018 0.000 0.904 141 D HN 0.100 nan 8.370 nan 0.000 0.525 142 A N 0.896 123.735 122.820 0.031 0.000 2.488 142 A HA 0.010 4.330 4.320 0.000 0.000 0.249 142 A C 1.324 178.934 177.584 0.043 0.000 1.083 142 A CA -0.122 51.938 52.037 0.039 0.000 0.768 142 A CB 0.446 19.474 19.000 0.046 0.000 1.017 142 A HN 0.075 nan 8.150 nan 0.000 0.496 143 K N 1.794 122.217 120.400 0.038 0.000 2.152 143 K HA -0.153 4.167 4.320 0.000 0.000 0.206 143 K C 1.682 178.311 176.600 0.048 0.000 1.048 143 K CA 1.601 57.908 56.287 0.034 0.000 0.933 143 K CB -0.362 32.150 32.500 0.019 0.000 0.721 143 K HN 0.647 nan 8.250 nan 0.000 0.447 144 V N 1.062 121.016 119.914 0.066 0.000 2.427 144 V HA -0.225 3.895 4.120 0.000 0.000 0.248 144 V C 2.119 178.288 176.094 0.125 0.000 1.051 144 V CA 1.609 63.967 62.300 0.097 0.000 1.048 144 V CB -0.588 31.317 31.823 0.137 0.000 0.666 144 V HN 0.274 nan 8.190 nan 0.000 0.456 145 R N 0.642 121.205 120.500 0.105 0.000 2.115 145 R HA -0.006 4.334 4.340 0.000 0.000 0.226 145 R C 2.512 178.863 176.300 0.085 0.000 1.100 145 R CA 1.253 57.408 56.100 0.092 0.000 0.980 145 R CB -0.675 29.660 30.300 0.058 0.000 0.875 145 R HN 0.586 nan 8.270 nan 0.000 0.445 146 G N 0.873 109.718 108.800 0.075 0.000 2.394 146 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 146 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 146 G C 1.550 176.512 174.900 0.103 0.000 1.165 146 G CA 0.634 45.779 45.100 0.075 0.000 0.784 146 G HN 0.370 nan 8.290 nan 0.000 0.535 147 A N 0.492 123.370 122.820 0.097 0.000 1.972 147 A HA 0.136 4.456 4.320 0.000 0.000 0.219 147 A C 2.352 180.052 177.584 0.192 0.000 1.169 147 A CA 1.011 53.120 52.037 0.121 0.000 0.635 147 A CB -0.342 18.703 19.000 0.074 0.000 0.810 147 A HN 0.347 nan 8.150 nan 0.000 0.446 148 L N -0.016 121.306 121.223 0.164 0.000 2.275 148 L HA -0.116 4.224 4.340 0.000 0.000 0.215 148 L C 2.577 179.534 176.870 0.145 0.000 1.119 148 L CA 1.594 56.532 54.840 0.163 0.000 0.790 148 L CB -0.375 41.779 42.059 0.158 0.000 0.919 148 L HN 0.628 nan 8.230 nan 0.000 0.443 149 T N -4.529 110.114 114.554 0.147 0.000 3.129 149 T HA -0.143 4.207 4.350 0.000 0.000 0.251 149 T C 1.416 176.218 174.700 0.171 0.000 1.117 149 T CA -0.337 61.836 62.100 0.123 0.000 1.034 149 T CB -0.271 68.656 68.868 0.098 0.000 0.968 149 T HN 0.518 nan 8.240 nan 0.000 0.526 150 W N 2.664 123.984 121.300 0.033 0.000 2.444 150 W HA 0.047 4.707 4.660 0.000 0.000 0.308 150 W C -1.856 174.686 176.519 0.038 0.000 1.183 150 W CA 0.414 57.780 57.345 0.034 0.000 1.340 150 W CB -1.096 28.386 29.460 0.037 0.000 1.138 150 W HN 0.230 nan 8.180 nan 0.000 0.510 151 P HA -0.201 nan 4.420 nan 0.000 0.218 151 P C 2.084 179.192 177.300 -0.320 0.000 1.146 151 P CA 2.451 65.289 63.100 -0.437 0.000 0.813 151 P CB -0.313 31.291 31.700 -0.161 0.000 0.778 152 S N -1.184 114.406 115.700 -0.184 0.000 2.355 152 S HA -0.114 4.356 4.470 0.000 0.000 0.222 152 S C 1.735 176.245 174.600 -0.151 0.000 1.031 152 S CA 0.804 58.931 58.200 -0.122 0.000 0.993 152 S CB -0.891 62.277 63.200 -0.053 0.000 0.859 152 S HN -0.025 nan 8.310 nan 0.000 0.453 153 L N 1.733 122.860 121.223 -0.161 0.000 2.072 153 L HA 0.236 4.576 4.340 0.000 0.000 0.205 153 L C 2.555 179.257 176.870 -0.281 0.000 1.079 153 L CA 1.837 56.595 54.840 -0.137 0.000 0.752 153 L CB -1.035 41.026 42.059 0.005 0.000 0.906 153 L HN 0.341 nan 8.230 nan 0.000 0.436 154 A N -0.553 121.884 122.820 -0.639 0.000 1.978 154 A HA -0.158 4.162 4.320 0.000 0.000 0.220 154 A C 2.381 179.799 177.584 -0.277 0.000 1.170 154 A CA 1.664 53.259 52.037 -0.737 0.000 0.636 154 A CB -1.021 17.089 19.000 -1.483 0.000 0.810 154 A HN 0.533 nan 8.150 nan 0.000 0.448 155 A N -0.827 121.845 122.820 -0.246 0.000 2.066 155 A HA 0.306 4.626 4.320 0.000 0.000 0.218 155 A C 2.264 179.794 177.584 -0.089 0.000 1.157 155 A CA 1.737 53.697 52.037 -0.128 0.000 0.670 155 A CB -0.504 18.425 19.000 -0.118 0.000 0.804 155 A HN 0.950 nan 8.150 nan 0.000 0.453 156 A N -0.478 122.274 122.820 -0.114 0.000 1.973 156 A HA 0.264 4.584 4.320 0.000 0.000 0.210 156 A C 1.930 179.444 177.584 -0.116 0.000 1.200 156 A CA 0.679 52.662 52.037 -0.090 0.000 0.707 156 A CB -0.346 18.608 19.000 -0.077 0.000 0.862 156 A HN 0.379 nan 8.150 nan 0.000 0.461 157 I N -0.356 120.099 120.570 -0.193 0.000 2.179 157 I HA -0.240 3.930 4.170 0.000 0.000 0.242 157 I C 1.826 177.705 176.117 -0.398 0.000 1.088 157 I CA 1.190 62.300 61.300 -0.316 0.000 1.357 157 I CB -0.366 37.370 38.000 -0.441 0.000 1.051 157 I HN 0.368 nan 8.210 nan 0.000 0.409 158 H N 0.652 119.697 119.070 -0.042 0.000 2.539 158 H HA 0.388 4.944 4.556 0.000 0.000 0.269 158 H C 0.909 176.219 175.328 -0.030 0.000 0.980 158 H CA 0.208 56.238 56.048 -0.029 0.000 1.152 158 H CB -0.230 29.512 29.762 -0.032 0.000 1.407 158 H HN 0.245 nan 8.280 nan 0.000 0.564 159 A N 1.610 124.442 122.820 0.019 0.000 2.445 159 A HA 0.072 4.392 4.320 0.000 0.000 0.242 159 A C 0.649 178.238 177.584 0.008 0.000 1.075 159 A CA -0.394 51.648 52.037 0.007 0.000 0.777 159 A CB 0.488 19.479 19.000 -0.016 0.000 1.013 159 A HN 0.152 nan 8.150 nan 0.000 0.493 160 Q N 0.851 120.657 119.800 0.009 0.000 2.289 160 Q HA 0.247 4.587 4.340 0.000 0.000 0.273 160 Q C 0.378 176.378 176.000 0.000 0.000 1.029 160 Q CA 0.044 55.851 55.803 0.008 0.000 0.896 160 Q CB 0.758 29.500 28.738 0.007 0.000 1.182 160 Q HN 0.702 nan 8.270 nan 0.000 0.385 161 V N 1.899 121.814 119.914 0.001 0.000 2.740 161 V HA 0.373 4.493 4.120 0.000 0.000 0.303 161 V C -1.413 174.680 176.094 -0.002 0.000 1.054 161 V CA -1.251 61.047 62.300 -0.003 0.000 1.106 161 V CB -0.527 31.294 31.823 -0.003 0.000 0.957 161 V HN 0.678 nan 8.190 nan 0.000 0.486 162 P HA 0.000 nan 4.420 nan 0.000 0.216 162 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 162 P CB 0.000 31.698 31.700 -0.004 0.000 0.726