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 3d2c_1_I DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGSSSNFEGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKYLDG GNKVANVVTL DATA SEQUENCE GGANRLTTDK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHMGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.315 175.328 -0.022 0.000 0.993 3 H CA 0.000 55.943 56.048 -0.174 0.000 1.023 3 H CB 0.000 29.462 29.762 -0.500 0.000 1.292 4 N N 2.817 121.630 118.700 0.189 0.000 2.444 4 N HA 0.137 4.877 4.740 0.000 0.000 0.255 4 N C -2.377 173.246 175.510 0.189 0.000 1.255 4 N CA -1.442 51.692 53.050 0.141 0.000 0.933 4 N CB 0.465 39.019 38.487 0.111 0.000 1.143 4 N HN 0.304 nan 8.380 nan 0.000 0.453 5 P HA 0.066 nan 4.420 nan 0.000 0.269 5 P C -0.618 176.801 177.300 0.199 0.000 1.215 5 P CA -0.037 63.194 63.100 0.219 0.000 0.780 5 P CB 0.647 32.455 31.700 0.181 0.000 0.898 6 V N 3.186 123.236 119.914 0.227 0.000 2.417 6 V HA 0.284 4.404 4.120 0.000 0.000 0.291 6 V C 0.019 176.194 176.094 0.135 0.000 1.024 6 V CA -0.599 61.773 62.300 0.119 0.000 0.861 6 V CB 2.020 33.845 31.823 0.002 0.000 0.985 6 V HN 0.191 nan 8.190 nan 0.000 0.436 7 V N 6.251 126.205 119.914 0.066 0.000 2.370 7 V HA 0.467 4.588 4.120 0.000 0.000 0.283 7 V C 0.005 176.019 176.094 -0.134 0.000 1.023 7 V CA -0.339 62.007 62.300 0.076 0.000 0.857 7 V CB 1.507 33.403 31.823 0.121 0.000 0.985 7 V HN 0.836 nan 8.190 nan 0.000 0.443 8 M N 5.314 124.721 119.600 -0.321 0.000 2.180 8 M HA 0.520 5.000 4.480 0.000 0.000 0.350 8 M C -0.915 174.996 176.300 -0.648 0.000 1.125 8 M CA -0.587 54.235 55.300 -0.797 0.000 1.031 8 M CB 1.816 33.515 32.600 -1.502 0.000 1.623 8 M HN 0.334 nan 8.290 nan 0.000 0.451 9 V N 3.110 122.806 119.914 -0.364 0.000 2.313 9 V HA 0.242 4.362 4.120 0.000 0.000 0.278 9 V C -0.159 176.134 176.094 0.332 0.000 1.017 9 V CA -0.894 61.375 62.300 -0.052 0.000 0.823 9 V CB 0.190 32.038 31.823 0.041 0.000 1.010 9 V HN 0.898 nan 8.190 nan 0.000 0.443 10 H N 2.827 122.150 119.070 0.422 0.000 2.660 10 H HA 0.748 5.304 4.556 0.000 0.000 0.374 10 H C 0.540 176.052 175.328 0.306 0.000 1.291 10 H CA 0.267 56.564 56.048 0.415 0.000 1.437 10 H CB 0.791 30.712 29.762 0.264 0.000 1.509 10 H HN 0.618 nan 8.280 nan 0.000 0.614 11 G N -0.166 108.910 108.800 0.461 0.000 2.857 11 G HA2 0.389 4.349 3.960 0.000 0.000 0.217 11 G HA3 0.389 4.349 3.960 0.000 0.000 0.217 11 G C -0.335 174.741 174.900 0.293 0.000 1.357 11 G CA -1.209 44.041 45.100 0.249 0.000 1.033 11 G HN 0.740 nan 8.290 nan 0.000 0.571 12 I N 1.502 122.146 120.570 0.122 0.000 2.742 12 I HA 0.157 4.327 4.170 0.000 0.000 0.287 12 I C 1.617 177.792 176.117 0.098 0.000 1.186 12 I CA 1.664 63.015 61.300 0.085 0.000 1.417 12 I CB 0.274 38.286 38.000 0.020 0.000 1.377 12 I HN 0.891 nan 8.210 nan 0.000 0.556 13 G N 4.321 113.173 108.800 0.087 0.000 2.166 13 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 13 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 13 G C 0.569 175.468 174.900 -0.002 0.000 0.986 13 G CA 0.167 45.293 45.100 0.044 0.000 0.683 13 G HN 0.993 nan 8.290 nan 0.000 0.527 14 G N -1.119 107.678 108.800 -0.004 0.000 2.535 14 G HA2 0.748 4.708 3.960 0.000 0.000 0.282 14 G HA3 0.748 4.708 3.960 0.000 0.000 0.282 14 G C 0.099 174.597 174.900 -0.670 0.000 1.350 14 G CA 0.772 45.767 45.100 -0.174 0.000 1.039 14 G HN 1.627 nan 8.290 nan 0.000 0.509 15 S N -2.876 112.435 115.700 -0.648 0.000 2.587 15 S HA 0.357 4.827 4.470 0.000 0.000 0.269 15 S C 1.138 175.665 174.600 -0.122 0.000 1.154 15 S CA 0.566 58.463 58.200 -0.505 0.000 0.824 15 S CB 0.948 64.023 63.200 -0.208 0.000 1.118 15 S HN 1.354 nan 8.310 nan 0.000 0.462 16 S N 1.668 117.386 115.700 0.030 0.000 2.469 16 S HA -0.089 4.381 4.470 0.000 0.000 0.238 16 S C 1.777 176.473 174.600 0.160 0.000 0.998 16 S CA 1.565 59.868 58.200 0.172 0.000 0.957 16 S CB -0.877 62.373 63.200 0.083 0.000 0.764 16 S HN 1.319 nan 8.310 nan 0.000 0.514 17 S N 2.114 117.851 115.700 0.061 0.000 2.515 17 S HA 0.046 4.516 4.470 0.000 0.000 0.231 17 S C 1.444 176.066 174.600 0.036 0.000 0.987 17 S CA 0.367 58.600 58.200 0.056 0.000 0.936 17 S CB -0.609 62.609 63.200 0.030 0.000 0.766 17 S HN 0.472 nan 8.310 nan 0.000 0.528 18 N N 1.130 119.800 118.700 -0.049 0.000 2.443 18 N HA 0.051 4.791 4.740 0.000 0.000 0.184 18 N C 0.234 175.474 175.510 -0.449 0.000 1.037 18 N CA 0.833 53.747 53.050 -0.228 0.000 0.896 18 N CB -0.468 37.778 38.487 -0.403 0.000 0.959 18 N HN 0.529 nan 8.380 nan 0.000 0.442 19 F N 0.786 120.691 119.950 -0.074 0.000 2.664 19 F HA 0.229 4.756 4.527 0.000 0.000 0.303 19 F C 1.759 177.485 175.800 -0.124 0.000 1.092 19 F CA -0.222 57.695 58.000 -0.139 0.000 1.305 19 F CB 0.359 39.298 39.000 -0.102 0.000 1.054 19 F HN -0.165 nan 8.300 nan 0.000 0.565 20 E N 0.405 120.653 120.200 0.080 0.000 2.118 20 E HA -0.167 4.184 4.350 0.000 0.000 0.195 20 E C 2.510 179.141 176.600 0.051 0.000 0.992 20 E CA 1.263 57.712 56.400 0.081 0.000 0.804 20 E CB -0.689 29.082 29.700 0.118 0.000 0.741 20 E HN 0.450 nan 8.360 nan 0.000 0.458 21 G N 1.071 109.885 108.800 0.024 0.000 2.402 21 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 21 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 21 G C 1.778 176.537 174.900 -0.236 0.000 1.162 21 G CA 0.583 45.697 45.100 0.022 0.000 0.777 21 G HN 0.207 nan 8.290 nan 0.000 0.539 22 I N 0.246 120.614 120.570 -0.336 0.000 2.252 22 I HA -0.133 4.037 4.170 0.000 0.000 0.245 22 I C 2.820 178.774 176.117 -0.271 0.000 1.102 22 I CA 1.063 62.097 61.300 -0.444 0.000 1.385 22 I CB -0.138 37.761 38.000 -0.168 0.000 1.064 22 I HN 0.116 nan 8.210 nan 0.000 0.414 23 K N 0.424 120.742 120.400 -0.137 0.000 2.026 23 K HA -0.141 4.179 4.320 0.000 0.000 0.208 23 K C 2.350 178.886 176.600 -0.107 0.000 1.048 23 K CA 1.726 57.944 56.287 -0.116 0.000 0.929 23 K CB -0.192 32.276 32.500 -0.054 0.000 0.713 23 K HN 0.165 nan 8.250 nan 0.000 0.439 24 S N 0.468 116.127 115.700 -0.069 0.000 2.359 24 S HA -0.209 4.262 4.470 0.000 0.000 0.224 24 S C 1.734 176.299 174.600 -0.059 0.000 1.035 24 S CA 1.463 59.643 58.200 -0.033 0.000 1.018 24 S CB -0.450 62.765 63.200 0.025 0.000 0.876 24 S HN 0.337 nan 8.310 nan 0.000 0.448 25 Y N 2.350 122.499 120.300 -0.250 0.000 2.070 25 Y HA -0.163 4.387 4.550 0.000 0.000 0.280 25 Y C 1.978 177.748 175.900 -0.215 0.000 1.148 25 Y CA 1.457 59.390 58.100 -0.278 0.000 1.125 25 Y CB -0.683 37.384 38.460 -0.655 0.000 0.975 25 Y HN 0.138 nan 8.280 nan 0.000 0.492 26 L N -1.015 119.988 121.223 -0.367 0.000 2.043 26 L HA -0.277 4.063 4.340 0.000 0.000 0.212 26 L C 2.383 179.182 176.870 -0.119 0.000 1.075 26 L CA 1.422 55.986 54.840 -0.459 0.000 0.752 26 L CB -0.893 40.799 42.059 -0.611 0.000 0.891 26 L HN 0.179 nan 8.230 nan 0.000 0.432 27 V N -0.141 119.725 119.914 -0.080 0.000 2.295 27 V HA -0.279 3.841 4.120 0.000 0.000 0.246 27 V C 2.694 178.782 176.094 -0.010 0.000 1.049 27 V CA 2.031 64.338 62.300 0.012 0.000 1.024 27 V CB -0.577 31.240 31.823 -0.009 0.000 0.648 27 V HN 0.663 nan 8.190 nan 0.000 0.447 28 S N -0.385 115.262 115.700 -0.088 0.000 2.442 28 S HA -0.215 4.255 4.470 0.000 0.000 0.236 28 S C 1.665 176.207 174.600 -0.097 0.000 1.007 28 S CA 1.033 59.182 58.200 -0.085 0.000 0.965 28 S CB -0.316 62.826 63.200 -0.096 0.000 0.773 28 S HN 0.593 nan 8.310 nan 0.000 0.504 29 Q N 0.517 120.236 119.800 -0.136 0.000 2.320 29 Q HA 0.327 4.667 4.340 0.000 0.000 0.201 29 Q C 1.414 177.530 176.000 0.193 0.000 0.910 29 Q CA 0.666 56.463 55.803 -0.011 0.000 0.946 29 Q CB 0.239 28.905 28.738 -0.120 0.000 1.062 29 Q HN 0.809 nan 8.270 nan 0.000 0.503 30 G N -0.888 108.006 108.800 0.156 0.000 2.201 30 G HA2 -0.168 3.792 3.960 0.000 0.000 0.212 30 G HA3 -0.168 3.792 3.960 0.000 0.000 0.212 30 G C -0.205 174.759 174.900 0.106 0.000 0.994 30 G CA -0.577 44.575 45.100 0.087 0.000 0.644 30 G HN 0.208 nan 8.290 nan 0.000 0.508 31 W N 1.741 123.036 121.300 -0.009 0.000 2.202 31 W HA 0.568 5.228 4.660 0.000 0.000 0.332 31 W C 0.388 176.898 176.519 -0.014 0.000 1.263 31 W CA 0.213 57.559 57.345 0.003 0.000 1.223 31 W CB 1.138 30.515 29.460 -0.138 0.000 1.128 31 W HN 0.125 nan 8.180 nan 0.000 0.573 32 S N 2.571 118.374 115.700 0.171 0.000 2.499 32 S HA 0.106 4.576 4.470 0.000 0.000 0.275 32 S C 1.236 175.867 174.600 0.051 0.000 1.257 32 S CA -0.579 57.667 58.200 0.077 0.000 1.050 32 S CB 1.639 64.863 63.200 0.041 0.000 0.937 32 S HN 0.443 nan 8.310 nan 0.000 0.490 33 R N 2.301 122.808 120.500 0.011 0.000 2.117 33 R HA -0.203 4.137 4.340 0.000 0.000 0.243 33 R C 1.293 177.534 176.300 -0.099 0.000 1.143 33 R CA 2.267 58.347 56.100 -0.034 0.000 0.968 33 R CB -0.345 29.935 30.300 -0.033 0.000 0.863 33 R HN 0.847 nan 8.270 nan 0.000 0.444 34 D N -0.647 119.699 120.400 -0.090 0.000 2.371 34 D HA -0.101 4.540 4.640 0.000 0.000 0.221 34 D C 0.605 176.768 176.300 -0.230 0.000 0.986 34 D CA 0.720 54.629 54.000 -0.152 0.000 0.899 34 D CB 0.215 40.973 40.800 -0.071 0.000 0.902 34 D HN 0.008 nan 8.370 nan 0.000 0.530 35 K N 0.130 120.454 120.400 -0.127 0.000 2.514 35 K HA 0.296 4.617 4.320 0.000 0.000 0.207 35 K C -0.363 176.234 176.600 -0.005 0.000 1.035 35 K CA -0.223 56.062 56.287 -0.002 0.000 1.113 35 K CB 0.899 33.475 32.500 0.127 0.000 0.846 35 K HN 0.291 nan 8.250 nan 0.000 0.491 36 L N 1.211 122.280 121.223 -0.257 0.000 2.325 36 L HA 0.438 4.778 4.340 0.000 0.000 0.281 36 L C -1.002 175.687 176.870 -0.301 0.000 1.004 36 L CA -1.039 53.718 54.840 -0.139 0.000 0.823 36 L CB 0.912 42.905 42.059 -0.110 0.000 1.236 36 L HN -0.035 nan 8.230 nan 0.000 0.415 37 Y N 1.545 121.859 120.300 0.023 0.000 2.499 37 Y HA 0.784 5.335 4.550 0.000 0.000 0.347 37 Y C 0.072 176.020 175.900 0.081 0.000 0.987 37 Y CA -1.005 57.169 58.100 0.122 0.000 1.044 37 Y CB 2.250 40.828 38.460 0.196 0.000 1.245 37 Y HN 0.531 nan 8.280 nan 0.000 0.461 38 A N 1.742 124.703 122.820 0.235 0.000 2.374 38 A HA 0.678 4.998 4.320 0.000 0.000 0.305 38 A C -1.337 176.043 177.584 -0.339 0.000 1.053 38 A CA -0.766 51.216 52.037 -0.092 0.000 0.726 38 A CB 1.256 20.242 19.000 -0.024 0.000 1.229 38 A HN 0.638 nan 8.150 nan 0.000 0.431 39 V N 1.603 121.005 119.914 -0.854 0.000 3.036 39 V HA 0.467 4.587 4.120 0.000 0.000 0.308 39 V C -0.790 174.919 176.094 -0.642 0.000 1.070 39 V CA -0.348 61.175 62.300 -1.294 0.000 1.056 39 V CB 1.562 32.372 31.823 -1.689 0.000 1.084 39 V HN 0.854 nan 8.190 nan 0.000 0.471 40 D N 3.607 123.687 120.400 -0.534 0.000 2.473 40 D HA 0.305 4.945 4.640 0.000 0.000 0.253 40 D C -1.138 175.084 176.300 -0.130 0.000 1.233 40 D CA -0.008 53.904 54.000 -0.145 0.000 0.908 40 D CB 1.289 42.085 40.800 -0.007 0.000 1.170 40 D HN 0.308 nan 8.370 nan 0.000 0.558 41 F N 1.949 122.010 119.950 0.184 0.000 2.399 41 F HA 0.189 4.716 4.527 0.000 0.000 0.342 41 F C 1.809 177.621 175.800 0.020 0.000 1.106 41 F CA -0.907 57.042 58.000 -0.085 0.000 1.196 41 F CB 0.612 39.445 39.000 -0.278 0.000 1.163 41 F HN 0.453 nan 8.300 nan 0.000 0.547 42 W N -0.129 121.335 121.300 0.273 0.000 2.523 42 W HA 0.015 4.675 4.660 0.000 0.000 0.278 42 W C 0.120 176.726 176.519 0.145 0.000 1.236 42 W CA 0.233 57.678 57.345 0.165 0.000 1.306 42 W CB -0.714 28.816 29.460 0.117 0.000 1.101 42 W HN 0.370 nan 8.180 nan 0.000 0.577 43 D N 2.432 122.654 120.400 -0.297 0.000 2.402 43 D HA 0.048 4.688 4.640 0.000 0.000 0.235 43 D C 1.072 177.319 176.300 -0.089 0.000 1.226 43 D CA 0.175 54.035 54.000 -0.232 0.000 0.918 43 D CB 0.833 41.228 40.800 -0.674 0.000 1.043 43 D HN -0.288 nan 8.370 nan 0.000 0.506 44 K N 1.746 122.174 120.400 0.047 0.000 2.555 44 K HA -0.030 4.290 4.320 0.000 0.000 0.193 44 K C 1.517 178.129 176.600 0.020 0.000 1.032 44 K CA 0.511 56.842 56.287 0.073 0.000 1.004 44 K CB -0.307 32.241 32.500 0.080 0.000 0.804 44 K HN 0.554 nan 8.250 nan 0.000 0.496 45 T N -3.121 111.412 114.554 -0.036 0.000 3.100 45 T HA 0.116 4.466 4.350 0.000 0.000 0.253 45 T C 1.307 175.935 174.700 -0.120 0.000 1.118 45 T CA 0.536 62.600 62.100 -0.059 0.000 1.058 45 T CB -0.015 68.820 68.868 -0.055 0.000 0.953 45 T HN 0.260 nan 8.240 nan 0.000 0.515 46 G N 2.511 111.200 108.800 -0.184 0.000 2.249 46 G HA2 -0.271 3.689 3.960 0.000 0.000 0.273 46 G HA3 -0.271 3.689 3.960 0.000 0.000 0.273 46 G C 0.205 174.887 174.900 -0.364 0.000 1.036 46 G CA 0.464 45.386 45.100 -0.297 0.000 0.824 46 G HN 1.215 nan 8.290 nan 0.000 0.504 47 T N -2.124 112.213 114.554 -0.361 0.000 2.930 47 T HA 0.349 4.699 4.350 0.000 0.000 0.306 47 T C 1.563 175.942 174.700 -0.535 0.000 1.045 47 T CA 0.250 62.105 62.100 -0.407 0.000 1.134 47 T CB 1.084 69.762 68.868 -0.317 0.000 0.961 47 T HN 0.091 nan 8.240 nan 0.000 0.545 48 N N 1.659 119.943 118.700 -0.694 0.000 2.084 48 N HA -0.095 4.645 4.740 0.000 0.000 0.190 48 N C 1.676 176.710 175.510 -0.792 0.000 1.030 48 N CA 1.580 54.087 53.050 -0.905 0.000 0.849 48 N CB -0.716 36.958 38.487 -1.355 0.000 1.012 48 N HN 0.828 nan 8.380 nan 0.000 0.423 49 Y N 1.333 121.308 120.300 -0.541 0.000 2.102 49 Y HA -0.214 4.336 4.550 0.000 0.000 0.280 49 Y C 2.175 177.995 175.900 -0.133 0.000 1.178 49 Y CA 0.821 58.769 58.100 -0.253 0.000 1.146 49 Y CB -0.195 38.180 38.460 -0.143 0.000 0.968 49 Y HN 0.138 nan 8.280 nan 0.000 0.504 50 N N -0.026 118.640 118.700 -0.058 0.000 2.173 50 N HA -0.117 4.623 4.740 0.000 0.000 0.184 50 N C 1.262 176.598 175.510 -0.290 0.000 1.025 50 N CA 1.167 54.136 53.050 -0.134 0.000 0.852 50 N CB -0.626 37.633 38.487 -0.380 0.000 0.998 50 N HN 0.506 nan 8.380 nan 0.000 0.427 51 N N 0.305 118.702 118.700 -0.505 0.000 2.216 51 N HA -0.050 4.690 4.740 0.000 0.000 0.183 51 N C 1.863 177.226 175.510 -0.245 0.000 1.017 51 N CA 0.669 53.300 53.050 -0.697 0.000 0.861 51 N CB -0.059 37.621 38.487 -1.344 0.000 0.986 51 N HN 0.190 nan 8.380 nan 0.000 0.428 52 G N 2.452 111.221 108.800 -0.052 0.000 2.553 52 G HA2 -0.218 3.743 3.960 0.000 0.000 0.218 52 G HA3 -0.218 3.743 3.960 0.000 0.000 0.218 52 G C -0.846 174.208 174.900 0.256 0.000 1.195 52 G CA 0.830 46.109 45.100 0.299 0.000 0.779 52 G HN 0.305 nan 8.290 nan 0.000 0.577 53 P HA -0.016 nan 4.420 nan 0.000 0.217 53 P C 2.099 179.519 177.300 0.200 0.000 1.150 53 P CA 0.756 63.990 63.100 0.223 0.000 0.832 53 P CB -0.065 31.772 31.700 0.229 0.000 0.787 54 V N -0.472 119.573 119.914 0.219 0.000 2.343 54 V HA -0.205 3.915 4.120 0.000 0.000 0.247 54 V C 2.341 178.564 176.094 0.216 0.000 1.051 54 V CA 1.507 63.969 62.300 0.270 0.000 1.036 54 V CB -1.208 30.833 31.823 0.362 0.000 0.654 54 V HN 0.065 nan 8.190 nan 0.000 0.451 55 L N 0.158 121.500 121.223 0.198 0.000 2.056 55 L HA -0.109 4.231 4.340 0.000 0.000 0.207 55 L C 2.639 179.366 176.870 -0.239 0.000 1.078 55 L CA 2.309 57.147 54.840 -0.005 0.000 0.749 55 L CB -0.849 41.177 42.059 -0.055 0.000 0.901 55 L HN 0.334 nan 8.230 nan 0.000 0.433 56 S N -0.654 114.912 115.700 -0.223 0.000 2.359 56 S HA -0.236 4.234 4.470 0.000 0.000 0.224 56 S C 2.222 176.833 174.600 0.018 0.000 1.035 56 S CA 1.551 59.681 58.200 -0.117 0.000 1.018 56 S CB -0.217 63.110 63.200 0.212 0.000 0.876 56 S HN 0.540 nan 8.310 nan 0.000 0.448 57 R N -1.005 119.540 120.500 0.074 0.000 2.092 57 R HA 0.000 4.340 4.340 0.000 0.000 0.231 57 R C 2.126 178.455 176.300 0.049 0.000 1.119 57 R CA 1.492 57.639 56.100 0.078 0.000 0.970 57 R CB -0.543 29.825 30.300 0.114 0.000 0.864 57 R HN 0.517 nan 8.270 nan 0.000 0.440 58 F N 1.090 120.994 119.950 -0.077 0.000 2.102 58 F HA -0.221 4.307 4.527 0.000 0.000 0.298 58 F C 2.067 177.768 175.800 -0.164 0.000 1.105 58 F CA 1.325 59.255 58.000 -0.117 0.000 1.239 58 F CB -0.175 38.738 39.000 -0.145 0.000 0.991 58 F HN -0.275 nan 8.300 nan 0.000 0.474 59 V N -0.056 119.831 119.914 -0.045 0.000 2.427 59 V HA -0.296 3.824 4.120 0.000 0.000 0.248 59 V C 2.280 178.297 176.094 -0.129 0.000 1.051 59 V CA 2.030 64.266 62.300 -0.106 0.000 1.048 59 V CB -0.730 31.070 31.823 -0.038 0.000 0.666 59 V HN 0.338 nan 8.190 nan 0.000 0.456 60 Q N 0.755 120.513 119.800 -0.070 0.000 2.079 60 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 60 Q C 2.221 178.145 176.000 -0.127 0.000 0.974 60 Q CA 1.968 57.738 55.803 -0.054 0.000 0.840 60 Q CB -0.423 28.315 28.738 -0.000 0.000 0.898 60 Q HN 0.619 nan 8.270 nan 0.000 0.430 61 K N -0.813 119.472 120.400 -0.191 0.000 2.032 61 K HA -0.125 4.195 4.320 0.000 0.000 0.209 61 K C 1.822 178.217 176.600 -0.341 0.000 1.048 61 K CA 1.595 57.736 56.287 -0.243 0.000 0.927 61 K CB -0.128 32.193 32.500 -0.298 0.000 0.712 61 K HN 0.159 nan 8.250 nan 0.000 0.441 62 V N 1.871 121.468 119.914 -0.528 0.000 2.343 62 V HA -0.256 3.864 4.120 0.000 0.000 0.247 62 V C 2.372 178.261 176.094 -0.340 0.000 1.051 62 V CA 1.624 63.526 62.300 -0.664 0.000 1.036 62 V CB -0.362 30.922 31.823 -0.899 0.000 0.654 62 V HN 0.328 nan 8.190 nan 0.000 0.451 63 L N -0.332 120.759 121.223 -0.219 0.000 2.046 63 L HA -0.177 4.163 4.340 0.000 0.000 0.208 63 L C 2.430 179.247 176.870 -0.087 0.000 1.077 63 L CA 1.607 56.379 54.840 -0.113 0.000 0.747 63 L CB -0.763 41.258 42.059 -0.064 0.000 0.896 63 L HN 0.344 nan 8.230 nan 0.000 0.432 64 D N -0.209 120.135 120.400 -0.094 0.000 2.097 64 D HA -0.235 4.405 4.640 0.000 0.000 0.195 64 D C 2.012 178.277 176.300 -0.058 0.000 0.989 64 D CA 1.344 55.305 54.000 -0.064 0.000 0.827 64 D CB -0.054 40.710 40.800 -0.060 0.000 0.966 64 D HN 0.400 nan 8.370 nan 0.000 0.456 65 E N 0.106 120.257 120.200 -0.083 0.000 2.072 65 E HA -0.151 4.200 4.350 0.000 0.000 0.191 65 E C 1.850 178.441 176.600 -0.015 0.000 0.985 65 E CA 1.758 58.129 56.400 -0.048 0.000 0.801 65 E CB 0.136 29.802 29.700 -0.058 0.000 0.750 65 E HN 0.344 nan 8.360 nan 0.000 0.452 66 T N -3.755 110.784 114.554 -0.025 0.000 3.035 66 T HA 0.210 4.560 4.350 0.000 0.000 0.259 66 T C 1.584 176.285 174.700 0.002 0.000 1.078 66 T CA 0.795 62.903 62.100 0.013 0.000 1.132 66 T CB 0.351 69.238 68.868 0.033 0.000 0.900 66 T HN 0.358 nan 8.240 nan 0.000 0.480 67 G N 1.463 110.254 108.800 -0.015 0.000 2.176 67 G HA2 -0.037 3.923 3.960 0.000 0.000 0.253 67 G HA3 -0.037 3.923 3.960 0.000 0.000 0.253 67 G C 0.303 175.198 174.900 -0.009 0.000 0.979 67 G CA 0.022 45.115 45.100 -0.012 0.000 0.641 67 G HN 1.183 nan 8.290 nan 0.000 0.530 68 A N 0.016 122.831 122.820 -0.008 0.000 2.386 68 A HA 0.686 5.006 4.320 0.000 0.000 0.248 68 A C 1.363 178.945 177.584 -0.004 0.000 1.082 68 A CA 1.179 53.216 52.037 -0.001 0.000 0.789 68 A CB 0.542 19.549 19.000 0.011 0.000 1.025 68 A HN 0.677 nan 8.150 nan 0.000 0.490 69 K N 0.796 121.196 120.400 0.000 0.000 2.007 69 K HA -0.030 4.291 4.320 0.000 0.000 0.206 69 K C 0.182 176.785 176.600 0.004 0.000 1.047 69 K CA 1.297 57.584 56.287 -0.000 0.000 0.937 69 K CB -0.095 32.404 32.500 -0.001 0.000 0.718 69 K HN 0.679 nan 8.250 nan 0.000 0.438 70 K N 0.414 120.820 120.400 0.011 0.000 2.480 70 K HA 0.309 4.629 4.320 0.000 0.000 0.258 70 K C -0.992 175.626 176.600 0.030 0.000 0.990 70 K CA -0.986 55.312 56.287 0.019 0.000 0.857 70 K CB 2.505 35.014 32.500 0.014 0.000 1.384 70 K HN 0.020 nan 8.250 nan 0.000 0.446 71 V N -2.285 117.653 119.914 0.039 0.000 3.103 71 V HA 0.603 4.723 4.120 0.000 0.000 0.318 71 V C -0.945 175.182 176.094 0.054 0.000 1.114 71 V CA -0.743 61.587 62.300 0.051 0.000 1.020 71 V CB 1.863 33.710 31.823 0.040 0.000 1.085 71 V HN 0.598 nan 8.190 nan 0.000 0.446 72 D N 0.528 120.965 120.400 0.063 0.000 2.340 72 D HA 0.737 5.377 4.640 0.000 0.000 0.240 72 D C -0.784 175.530 176.300 0.024 0.000 1.001 72 D CA -0.084 53.940 54.000 0.040 0.000 0.888 72 D CB 2.263 43.102 40.800 0.066 0.000 1.310 72 D HN 0.661 nan 8.370 nan 0.000 0.474 73 I N 0.659 121.229 120.570 0.001 0.000 2.582 73 I HA 0.337 4.507 4.170 0.000 0.000 0.292 73 I C -0.825 175.274 176.117 -0.030 0.000 1.066 73 I CA -1.006 60.288 61.300 -0.010 0.000 1.053 73 I CB 2.388 40.411 38.000 0.039 0.000 1.241 73 I HN -0.096 nan 8.210 nan 0.000 0.421 74 V N 4.950 124.815 119.914 -0.082 0.000 2.378 74 V HA 0.744 4.864 4.120 0.000 0.000 0.288 74 V C -0.027 176.060 176.094 -0.012 0.000 1.016 74 V CA -0.408 61.863 62.300 -0.049 0.000 0.840 74 V CB 1.429 33.188 31.823 -0.106 0.000 0.994 74 V HN 0.823 nan 8.190 nan 0.000 0.431 75 A N 3.553 126.449 122.820 0.126 0.000 2.374 75 A HA 0.759 5.079 4.320 0.000 0.000 0.317 75 A C -0.913 176.868 177.584 0.329 0.000 1.094 75 A CA -0.592 51.578 52.037 0.223 0.000 0.765 75 A CB 1.289 20.384 19.000 0.159 0.000 1.268 75 A HN 0.938 nan 8.150 nan 0.000 0.438 76 H N 1.646 120.876 119.070 0.267 0.000 2.469 76 H HA 0.501 5.057 4.556 0.000 0.000 0.342 76 H C 0.928 176.323 175.328 0.112 0.000 1.115 76 H CA 0.540 56.666 56.048 0.131 0.000 1.204 76 H CB 1.492 31.262 29.762 0.013 0.000 1.492 76 H HN 1.134 nan 8.280 nan 0.000 0.499 77 S N 2.925 118.437 115.700 -0.313 0.000 4.138 77 S HA -0.396 4.074 4.470 0.000 0.000 0.574 77 S C 1.583 176.159 174.600 -0.041 0.000 1.895 77 S CA 2.110 60.198 58.200 -0.186 0.000 4.239 77 S CB -0.956 62.069 63.200 -0.292 0.000 0.264 77 S HN 0.797 nan 8.310 nan 0.000 0.489 78 M N 2.413 121.988 119.600 -0.042 0.000 2.374 78 M HA 0.173 4.654 4.480 0.000 0.000 0.264 78 M C 1.866 178.141 176.300 -0.042 0.000 1.067 78 M CA 2.393 57.662 55.300 -0.052 0.000 1.103 78 M CB -1.155 31.399 32.600 -0.077 0.000 1.402 78 M HN 0.594 nan 8.290 nan 0.000 0.444 79 G N -1.064 107.749 108.800 0.021 0.000 2.448 79 G HA2 -0.128 3.833 3.960 0.000 0.000 0.219 79 G HA3 -0.128 3.833 3.960 0.000 0.000 0.219 79 G C 1.489 176.438 174.900 0.081 0.000 1.127 79 G CA 0.688 45.831 45.100 0.071 0.000 0.766 79 G HN 0.609 nan 8.290 nan 0.000 0.552 80 G N 1.047 109.894 108.800 0.079 0.000 2.402 80 G HA2 0.061 4.021 3.960 0.000 0.000 0.216 80 G HA3 0.061 4.021 3.960 0.000 0.000 0.216 80 G C 2.014 176.962 174.900 0.080 0.000 1.162 80 G CA 1.429 46.586 45.100 0.096 0.000 0.777 80 G HN 0.585 nan 8.290 nan 0.000 0.539 81 A N 1.391 124.229 122.820 0.031 0.000 1.898 81 A HA -0.070 4.250 4.320 0.000 0.000 0.216 81 A C 2.274 179.891 177.584 0.054 0.000 1.181 81 A CA 1.834 53.883 52.037 0.019 0.000 0.620 81 A CB -0.435 18.535 19.000 -0.050 0.000 0.819 81 A HN 0.337 nan 8.150 nan 0.000 0.442 82 N N -0.057 118.640 118.700 -0.005 0.000 2.166 82 N HA -0.106 4.634 4.740 0.000 0.000 0.186 82 N C 1.680 177.308 175.510 0.198 0.000 1.019 82 N CA 1.900 54.953 53.050 0.005 0.000 0.856 82 N CB -0.884 37.497 38.487 -0.176 0.000 0.993 82 N HN 0.486 nan 8.380 nan 0.000 0.426 83 T N 1.761 116.427 114.554 0.187 0.000 2.737 83 T HA 0.047 4.397 4.350 0.000 0.000 0.265 83 T C 2.120 176.994 174.700 0.291 0.000 1.038 83 T CA 0.604 62.862 62.100 0.263 0.000 1.144 83 T CB -0.212 68.781 68.868 0.208 0.000 0.866 83 T HN 0.125 nan 8.240 nan 0.000 0.434 84 L N -0.277 121.082 121.223 0.227 0.000 2.131 84 L HA -0.074 4.266 4.340 0.000 0.000 0.210 84 L C 2.353 179.333 176.870 0.184 0.000 1.092 84 L CA 1.327 56.273 54.840 0.177 0.000 0.759 84 L CB -0.565 41.562 42.059 0.114 0.000 0.903 84 L HN 0.283 nan 8.230 nan 0.000 0.435 85 Y N -0.251 120.139 120.300 0.149 0.000 2.163 85 Y HA -0.347 4.204 4.550 0.000 0.000 0.288 85 Y C 2.687 178.736 175.900 0.247 0.000 1.136 85 Y CA 1.606 59.850 58.100 0.241 0.000 1.147 85 Y CB -0.480 38.083 38.460 0.172 0.000 0.987 85 Y HN 0.169 nan 8.280 nan 0.000 0.509 86 Y N 0.464 120.861 120.300 0.160 0.000 2.128 86 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 86 Y C 2.079 177.970 175.900 -0.015 0.000 1.154 86 Y CA 1.973 60.110 58.100 0.063 0.000 1.149 86 Y CB -0.801 37.738 38.460 0.132 0.000 0.976 86 Y HN 0.201 nan 8.280 nan 0.000 0.505 87 I N 0.191 120.623 120.570 -0.231 0.000 2.252 87 I HA -0.252 3.918 4.170 0.000 0.000 0.245 87 I C 2.580 178.522 176.117 -0.291 0.000 1.102 87 I CA 1.793 62.892 61.300 -0.336 0.000 1.385 87 I CB -0.383 37.570 38.000 -0.079 0.000 1.064 87 I HN 0.152 nan 8.210 nan 0.000 0.414 88 K N 0.230 120.454 120.400 -0.292 0.000 2.116 88 K HA -0.111 4.209 4.320 0.000 0.000 0.203 88 K C 1.766 177.962 176.600 -0.673 0.000 1.052 88 K CA 1.376 57.362 56.287 -0.501 0.000 0.952 88 K CB 0.099 32.199 32.500 -0.666 0.000 0.729 88 K HN 0.258 nan 8.250 nan 0.000 0.446 89 Y N -0.118 120.007 120.300 -0.292 0.000 2.498 89 Y HA 0.193 4.743 4.550 0.000 0.000 0.259 89 Y C 1.228 176.957 175.900 -0.285 0.000 1.086 89 Y CA -0.549 57.357 58.100 -0.324 0.000 1.287 89 Y CB 0.516 38.675 38.460 -0.503 0.000 1.146 89 Y HN -0.109 nan 8.280 nan 0.000 0.523 90 L N -0.054 121.065 121.223 -0.173 0.000 2.664 90 L HA 0.163 4.504 4.340 0.000 0.000 0.166 90 L C 0.888 177.694 176.870 -0.106 0.000 1.824 90 L CA -0.093 54.708 54.840 -0.066 0.000 3.021 90 L CB -0.129 41.984 42.059 0.090 0.000 2.992 90 L HN 0.081 nan 8.230 nan 0.000 0.755 91 D N -0.659 119.694 120.400 -0.078 0.000 2.501 91 D HA 0.048 4.688 4.640 0.000 0.000 0.226 91 D C 1.118 177.261 176.300 -0.261 0.000 1.198 91 D CA 0.155 54.094 54.000 -0.101 0.000 0.830 91 D CB 0.380 41.197 40.800 0.028 0.000 1.014 91 D HN 0.523 nan 8.370 nan 0.000 0.496 92 G N 0.515 108.868 108.800 -0.746 0.000 2.813 92 G HA2 0.038 3.999 3.960 0.000 0.000 0.209 92 G HA3 0.038 3.999 3.960 0.000 0.000 0.209 92 G C 1.500 176.153 174.900 -0.412 0.000 1.150 92 G CA 0.277 44.808 45.100 -0.949 0.000 0.785 92 G HN 0.363 nan 8.290 nan 0.000 0.535 93 G N 1.771 110.392 108.800 -0.298 0.000 2.507 93 G HA2 -0.301 3.659 3.960 0.000 0.000 0.221 93 G HA3 -0.301 3.659 3.960 0.000 0.000 0.221 93 G C 1.360 176.197 174.900 -0.106 0.000 1.119 93 G CA 1.357 46.354 45.100 -0.171 0.000 0.751 93 G HN 0.641 nan 8.290 nan 0.000 0.574 94 N N -1.153 117.493 118.700 -0.090 0.000 2.241 94 N HA 0.126 4.866 4.740 0.000 0.000 0.238 94 N C 0.828 176.319 175.510 -0.032 0.000 1.244 94 N CA -0.189 52.831 53.050 -0.050 0.000 0.880 94 N CB 0.294 38.758 38.487 -0.038 0.000 1.179 94 N HN 0.251 nan 8.380 nan 0.000 0.513 95 K N 0.071 120.451 120.400 -0.033 0.000 2.374 95 K HA 0.275 4.595 4.320 0.000 0.000 0.202 95 K C -0.365 176.259 176.600 0.040 0.000 1.040 95 K CA 0.029 56.327 56.287 0.019 0.000 1.085 95 K CB 1.681 34.223 32.500 0.070 0.000 0.873 95 K HN -0.047 nan 8.250 nan 0.000 0.539 96 V N 0.416 120.334 119.914 0.007 0.000 2.604 96 V HA 0.408 4.528 4.120 0.000 0.000 0.305 96 V C 0.243 176.317 176.094 -0.033 0.000 1.043 96 V CA -0.537 61.768 62.300 0.009 0.000 0.888 96 V CB 1.636 33.468 31.823 0.015 0.000 0.995 96 V HN 0.138 nan 8.190 nan 0.000 0.429 97 A N 3.462 126.263 122.820 -0.032 0.000 1.983 97 A HA 0.404 4.724 4.320 0.000 0.000 0.207 97 A C 0.673 178.202 177.584 -0.090 0.000 1.412 97 A CA 0.219 52.231 52.037 -0.043 0.000 0.750 97 A CB 0.191 19.189 19.000 -0.003 0.000 1.047 97 A HN 0.694 nan 8.150 nan 0.000 0.504 98 N N -0.105 118.551 118.700 -0.072 0.000 2.321 98 N HA 0.536 5.276 4.740 0.000 0.000 0.299 98 N C -1.650 173.779 175.510 -0.136 0.000 1.048 98 N CA -0.076 52.912 53.050 -0.104 0.000 0.836 98 N CB 2.425 40.904 38.487 -0.014 0.000 1.269 98 N HN 0.037 nan 8.380 nan 0.000 0.486 99 V N 1.759 121.534 119.914 -0.232 0.000 2.588 99 V HA 0.481 4.601 4.120 0.000 0.000 0.304 99 V C -0.366 175.706 176.094 -0.037 0.000 1.042 99 V CA -0.735 61.469 62.300 -0.160 0.000 0.877 99 V CB 2.185 33.831 31.823 -0.294 0.000 0.996 99 V HN 0.335 nan 8.190 nan 0.000 0.425 100 V N 3.554 123.482 119.914 0.023 0.000 2.525 100 V HA 0.599 4.720 4.120 0.000 0.000 0.299 100 V C 0.097 176.250 176.094 0.097 0.000 1.034 100 V CA -0.487 61.848 62.300 0.059 0.000 0.863 100 V CB 2.136 33.974 31.823 0.024 0.000 0.999 100 V HN 1.008 nan 8.190 nan 0.000 0.423 101 T N 3.157 117.790 114.554 0.131 0.000 2.895 101 T HA 0.833 5.183 4.350 0.000 0.000 0.283 101 T C -0.720 174.069 174.700 0.148 0.000 1.014 101 T CA -0.718 61.472 62.100 0.150 0.000 1.037 101 T CB 1.578 70.541 68.868 0.157 0.000 1.006 101 T HN 0.382 nan 8.240 nan 0.000 0.468 102 L N 2.360 123.689 121.223 0.177 0.000 2.342 102 L HA 0.606 4.946 4.340 0.000 0.000 0.276 102 L C 1.188 178.187 176.870 0.215 0.000 0.997 102 L CA -0.945 54.004 54.840 0.182 0.000 0.838 102 L CB 1.195 43.362 42.059 0.180 0.000 1.224 102 L HN 1.163 nan 8.230 nan 0.000 0.416 103 G N 2.232 111.152 108.800 0.201 0.000 2.341 103 G HA2 -0.230 3.730 3.960 0.000 0.000 0.292 103 G HA3 -0.230 3.730 3.960 0.000 0.000 0.292 103 G C 0.569 175.568 174.900 0.166 0.000 1.021 103 G CA 0.222 45.456 45.100 0.223 0.000 0.905 103 G HN 0.923 nan 8.290 nan 0.000 0.508 104 G N -0.830 108.048 108.800 0.130 0.000 2.441 104 G HA2 0.611 4.571 3.960 0.000 0.000 0.243 104 G HA3 0.611 4.571 3.960 0.000 0.000 0.243 104 G C 0.727 175.647 174.900 0.034 0.000 1.281 104 G CA 0.393 45.540 45.100 0.078 0.000 0.854 104 G HN 1.572 nan 8.290 nan 0.000 0.560 105 A N 2.732 125.556 122.820 0.006 0.000 3.105 105 A HA 0.208 4.528 4.320 0.000 0.000 0.272 105 A C 1.656 179.219 177.584 -0.034 0.000 1.466 105 A CA -0.523 51.498 52.037 -0.026 0.000 1.101 105 A CB -0.431 18.545 19.000 -0.040 0.000 1.065 105 A HN 0.622 nan 8.150 nan 0.000 0.643 106 N N 1.190 119.870 118.700 -0.032 0.000 2.094 106 N HA -0.198 4.542 4.740 0.000 0.000 0.191 106 N C 1.380 176.853 175.510 -0.061 0.000 1.023 106 N CA 1.347 54.376 53.050 -0.035 0.000 0.857 106 N CB -0.216 38.248 38.487 -0.039 0.000 1.013 106 N HN 0.625 nan 8.380 nan 0.000 0.426 107 R N 0.610 121.044 120.500 -0.109 0.000 2.357 107 R HA 0.119 4.459 4.340 0.000 0.000 0.202 107 R C 1.463 177.736 176.300 -0.044 0.000 1.047 107 R CA 0.138 56.171 56.100 -0.112 0.000 1.034 107 R CB -0.130 30.032 30.300 -0.231 0.000 0.875 107 R HN 0.263 nan 8.270 nan 0.000 0.473 108 L N -0.533 120.668 121.223 -0.038 0.000 2.610 108 L HA -0.011 4.329 4.340 0.000 0.000 0.232 108 L C 1.059 177.916 176.870 -0.022 0.000 1.149 108 L CA 0.791 55.608 54.840 -0.038 0.000 0.872 108 L CB 0.076 42.095 42.059 -0.067 0.000 0.992 108 L HN 0.170 nan 8.230 nan 0.000 0.447 109 T N -2.965 111.603 114.554 0.022 0.000 3.232 109 T HA 0.088 4.438 4.350 0.000 0.000 0.259 109 T C 0.590 175.368 174.700 0.130 0.000 0.987 109 T CA 0.358 62.528 62.100 0.118 0.000 1.096 109 T CB 0.993 69.963 68.868 0.169 0.000 1.131 109 T HN 0.183 nan 8.240 nan 0.000 0.445 110 T N 0.072 114.652 114.554 0.044 0.000 2.802 110 T HA 0.343 4.693 4.350 0.000 0.000 0.311 110 T C -1.075 173.587 174.700 -0.062 0.000 1.405 110 T CA -0.528 61.577 62.100 0.007 0.000 1.016 110 T CB 1.667 70.527 68.868 -0.013 0.000 1.352 110 T HN -0.153 nan 8.240 nan 0.000 0.498 111 D N 0.981 121.338 120.400 -0.070 0.000 2.327 111 D HA 0.228 4.868 4.640 0.000 0.000 0.205 111 D C 0.152 176.378 176.300 -0.123 0.000 0.989 111 D CA 0.738 54.673 54.000 -0.109 0.000 0.873 111 D CB 0.455 41.207 40.800 -0.081 0.000 0.955 111 D HN 0.393 nan 8.370 nan 0.000 0.515 112 K N 0.588 120.916 120.400 -0.119 0.000 2.207 112 K HA 0.639 4.959 4.320 0.000 0.000 0.255 112 K C -0.574 175.889 176.600 -0.230 0.000 0.941 112 K CA -0.750 55.450 56.287 -0.145 0.000 0.825 112 K CB 2.541 34.979 32.500 -0.103 0.000 1.119 112 K HN -0.170 nan 8.250 nan 0.000 0.430 113 A N 4.328 126.958 122.820 -0.317 0.000 2.505 113 A HA 0.181 4.502 4.320 0.000 0.000 0.271 113 A C -2.242 175.097 177.584 -0.408 0.000 1.112 113 A CA -0.994 50.661 52.037 -0.636 0.000 0.781 113 A CB -0.699 17.871 19.000 -0.716 0.000 1.059 113 A HN 0.348 nan 8.150 nan 0.000 0.508 114 P HA 0.106 nan 4.420 nan 0.000 0.262 114 P C -2.012 175.329 177.300 0.069 0.000 1.199 114 P CA -0.852 62.189 63.100 -0.098 0.000 0.763 114 P CB 0.426 32.082 31.700 -0.073 0.000 0.790 115 P HA -0.028 nan 4.420 nan 0.000 0.221 115 P C 0.658 177.986 177.300 0.046 0.000 1.150 115 P CA 1.278 64.415 63.100 0.062 0.000 0.800 115 P CB -0.119 31.590 31.700 0.014 0.000 0.787 116 G N -1.169 107.634 108.800 0.004 0.000 2.660 116 G HA2 -0.129 3.831 3.960 0.000 0.000 0.247 116 G HA3 -0.129 3.831 3.960 0.000 0.000 0.247 116 G C 0.409 175.283 174.900 -0.043 0.000 1.328 116 G CA 0.070 45.152 45.100 -0.030 0.000 0.884 116 G HN 0.215 nan 8.290 nan 0.000 0.531 117 T N -2.855 111.669 114.554 -0.051 0.000 3.132 117 T HA 0.378 4.728 4.350 0.000 0.000 0.274 117 T C 0.179 174.861 174.700 -0.031 0.000 1.011 117 T CA 0.966 63.040 62.100 -0.044 0.000 0.899 117 T CB 0.546 69.382 68.868 -0.054 0.000 1.089 117 T HN 0.674 nan 8.240 nan 0.000 0.543 118 D N 2.622 123.006 120.400 -0.026 0.000 2.380 118 D HA 0.276 4.916 4.640 0.000 0.000 0.230 118 D C -1.632 174.661 176.300 -0.013 0.000 1.154 118 D CA -2.254 51.734 54.000 -0.019 0.000 0.859 118 D CB 1.947 42.736 40.800 -0.017 0.000 1.045 118 D HN 0.008 nan 8.370 nan 0.000 0.495 119 P HA -0.104 nan 4.420 nan 0.000 0.216 119 P C 0.724 178.021 177.300 -0.006 0.000 1.150 119 P CA 0.862 63.957 63.100 -0.009 0.000 0.843 119 P CB 0.298 31.993 31.700 -0.009 0.000 0.787 120 N N -1.110 117.586 118.700 -0.006 0.000 2.461 120 N HA -0.016 4.724 4.740 0.000 0.000 0.188 120 N C 0.369 175.877 175.510 -0.002 0.000 1.134 120 N CA 0.714 53.761 53.050 -0.004 0.000 0.878 120 N CB 0.075 38.559 38.487 -0.005 0.000 0.972 120 N HN 0.210 nan 8.380 nan 0.000 0.456 121 Q N 0.527 120.325 119.800 -0.002 0.000 2.507 121 Q HA 0.230 4.570 4.340 0.000 0.000 0.248 121 Q C -1.619 174.382 176.000 0.002 0.000 0.941 121 Q CA -0.281 55.522 55.803 0.000 0.000 1.003 121 Q CB 1.043 29.780 28.738 -0.003 0.000 1.517 121 Q HN -0.107 nan 8.270 nan 0.000 0.443 122 K N 3.126 123.533 120.400 0.012 0.000 2.154 122 K HA 0.471 4.792 4.320 0.000 0.000 0.264 122 K C 0.021 176.633 176.600 0.019 0.000 1.008 122 K CA -0.545 55.758 56.287 0.026 0.000 0.937 122 K CB 0.776 33.304 32.500 0.046 0.000 1.002 122 K HN 0.592 nan 8.250 nan 0.000 0.469 123 I N 3.340 123.929 120.570 0.031 0.000 2.588 123 I HA 0.026 4.196 4.170 0.000 0.000 0.283 123 I C 0.031 176.097 176.117 -0.084 0.000 1.119 123 I CA -0.115 61.143 61.300 -0.070 0.000 1.419 123 I CB 0.280 38.222 38.000 -0.097 0.000 1.394 123 I HN 0.255 nan 8.210 nan 0.000 0.562 124 L N 6.974 128.074 121.223 -0.205 0.000 2.322 124 L HA 0.435 4.775 4.340 0.000 0.000 0.279 124 L C -1.075 175.618 176.870 -0.296 0.000 1.036 124 L CA -0.623 54.157 54.840 -0.099 0.000 0.807 124 L CB 0.885 42.925 42.059 -0.031 0.000 1.226 124 L HN 0.405 nan 8.230 nan 0.000 0.433 125 Y N 0.195 120.512 120.300 0.027 0.000 2.462 125 Y HA 0.502 5.052 4.550 0.000 0.000 0.346 125 Y C -0.035 175.886 175.900 0.035 0.000 0.976 125 Y CA -0.860 57.259 58.100 0.032 0.000 1.044 125 Y CB 2.439 40.916 38.460 0.028 0.000 1.230 125 Y HN 0.352 nan 8.280 nan 0.000 0.455 126 T N 1.564 116.226 114.554 0.180 0.000 2.906 126 T HA 0.289 4.640 4.350 0.000 0.000 0.302 126 T C -0.778 173.999 174.700 0.129 0.000 1.002 126 T CA -0.815 61.356 62.100 0.119 0.000 0.988 126 T CB 1.082 69.989 68.868 0.065 0.000 0.972 126 T HN 0.503 nan 8.240 nan 0.000 0.447 127 S N 4.112 119.894 115.700 0.137 0.000 2.448 127 S HA 0.616 5.087 4.470 0.000 0.000 0.320 127 S C -0.166 174.502 174.600 0.114 0.000 1.071 127 S CA -0.732 57.572 58.200 0.175 0.000 1.113 127 S CB -0.216 63.124 63.200 0.232 0.000 0.972 127 S HN 0.566 nan 8.310 nan 0.000 0.465 128 I N 6.421 127.033 120.570 0.069 0.000 2.359 128 I HA 0.511 4.681 4.170 0.000 0.000 0.294 128 I C -0.864 175.264 176.117 0.018 0.000 0.987 128 I CA -0.955 60.290 61.300 -0.092 0.000 1.225 128 I CB 1.111 39.076 38.000 -0.059 0.000 1.366 128 I HN 0.706 nan 8.210 nan 0.000 0.466 129 Y N 2.574 122.871 120.300 -0.006 0.000 2.581 129 Y HA 0.644 5.194 4.550 0.000 0.000 0.337 129 Y C -0.680 175.200 175.900 -0.033 0.000 1.108 129 Y CA -1.273 56.830 58.100 0.005 0.000 1.033 129 Y CB 1.217 39.688 38.460 0.017 0.000 1.318 129 Y HN 0.406 nan 8.280 nan 0.000 0.459 130 S N 0.511 116.307 115.700 0.161 0.000 2.475 130 S HA 0.371 4.841 4.470 0.000 0.000 0.298 130 S C 0.766 175.451 174.600 0.141 0.000 1.119 130 S CA -0.061 58.178 58.200 0.065 0.000 1.085 130 S CB 0.924 64.158 63.200 0.056 0.000 1.028 130 S HN 1.030 nan 8.310 nan 0.000 0.489 131 S N 2.526 118.297 115.700 0.117 0.000 2.515 131 S HA 0.020 4.491 4.470 0.000 0.000 0.231 131 S C 0.440 175.128 174.600 0.146 0.000 0.987 131 S CA 0.529 58.839 58.200 0.182 0.000 0.936 131 S CB -0.159 63.220 63.200 0.297 0.000 0.766 131 S HN 0.765 nan 8.310 nan 0.000 0.528 132 D N 1.471 121.947 120.400 0.127 0.000 2.368 132 D HA 0.132 4.772 4.640 0.000 0.000 0.218 132 D C -0.407 175.946 176.300 0.089 0.000 1.112 132 D CA 0.025 54.084 54.000 0.097 0.000 0.834 132 D CB 0.003 40.857 40.800 0.089 0.000 0.953 132 D HN 0.394 nan 8.370 nan 0.000 0.505 133 D N 1.209 121.672 120.400 0.105 0.000 2.343 133 D HA 0.011 4.652 4.640 0.000 0.000 0.255 133 D C 1.112 177.446 176.300 0.058 0.000 1.187 133 D CA -0.135 53.934 54.000 0.115 0.000 0.875 133 D CB 1.028 41.924 40.800 0.161 0.000 1.136 133 D HN -0.161 nan 8.370 nan 0.000 0.469 134 M N 4.000 123.622 119.600 0.036 0.000 2.509 134 M HA 0.005 4.486 4.480 0.000 0.000 0.250 134 M C 1.230 177.495 176.300 -0.058 0.000 1.132 134 M CA 0.067 55.366 55.300 -0.002 0.000 1.080 134 M CB 0.102 32.707 32.600 0.008 0.000 1.408 134 M HN 0.479 nan 8.290 nan 0.000 0.484 135 I N -0.789 119.698 120.570 -0.138 0.000 2.685 135 I HA 0.092 4.262 4.170 0.000 0.000 0.251 135 I C 0.825 176.778 176.117 -0.273 0.000 1.102 135 I CA 0.714 61.845 61.300 -0.282 0.000 1.442 135 I CB -0.458 37.180 38.000 -0.603 0.000 1.194 135 I HN -0.163 nan 8.210 nan 0.000 0.448 136 V N 3.392 123.146 119.914 -0.268 0.000 2.357 136 V HA 0.315 4.435 4.120 0.000 0.000 0.284 136 V C 0.310 176.382 176.094 -0.037 0.000 1.018 136 V CA -0.493 61.728 62.300 -0.131 0.000 0.841 136 V CB 1.435 33.208 31.823 -0.083 0.000 0.991 136 V HN 0.166 nan 8.190 nan 0.000 0.437 137 M N 3.388 122.977 119.600 -0.019 0.000 2.249 137 M HA 0.123 4.603 4.480 0.000 0.000 0.340 137 M C 1.415 177.704 176.300 -0.019 0.000 1.166 137 M CA 0.522 55.828 55.300 0.010 0.000 1.115 137 M CB -0.009 32.623 32.600 0.053 0.000 1.606 137 M HN 0.618 nan 8.290 nan 0.000 0.448 138 N N 0.855 119.523 118.700 -0.054 0.000 2.272 138 N HA -0.220 4.520 4.740 0.000 0.000 0.185 138 N C 1.518 176.860 175.510 -0.280 0.000 1.014 138 N CA 0.909 53.803 53.050 -0.260 0.000 0.870 138 N CB -0.134 38.209 38.487 -0.241 0.000 0.975 138 N HN 0.621 nan 8.380 nan 0.000 0.433 139 Y N 1.957 122.141 120.300 -0.193 0.000 2.151 139 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 139 Y C 1.874 177.688 175.900 -0.144 0.000 1.166 139 Y CA 1.399 59.409 58.100 -0.150 0.000 1.163 139 Y CB -0.350 38.054 38.460 -0.093 0.000 0.974 139 Y HN 0.010 nan 8.280 nan 0.000 0.511 140 L N -0.893 120.227 121.223 -0.170 0.000 2.156 140 L HA -0.170 4.170 4.340 0.000 0.000 0.208 140 L C 2.438 179.169 176.870 -0.232 0.000 1.095 140 L CA 1.285 55.990 54.840 -0.225 0.000 0.770 140 L CB -0.532 41.501 42.059 -0.045 0.000 0.914 140 L HN 0.151 nan 8.230 nan 0.000 0.439 141 S N -0.861 114.699 115.700 -0.232 0.000 2.395 141 S HA 0.007 4.477 4.470 0.000 0.000 0.225 141 S C 0.842 175.317 174.600 -0.208 0.000 1.027 141 S CA 0.367 58.459 58.200 -0.180 0.000 0.965 141 S CB -0.114 62.990 63.200 -0.160 0.000 0.812 141 S HN 0.317 nan 8.310 nan 0.000 0.482 142 R N 1.393 121.670 120.500 -0.371 0.000 2.480 142 R HA 0.171 4.511 4.340 0.000 0.000 0.303 142 R C -0.770 175.426 176.300 -0.174 0.000 0.985 142 R CA 0.326 56.284 56.100 -0.237 0.000 1.051 142 R CB -0.012 30.129 30.300 -0.265 0.000 0.935 142 R HN 0.289 nan 8.270 nan 0.000 0.410 143 L N 3.646 124.816 121.223 -0.088 0.000 2.313 143 L HA 0.219 4.559 4.340 0.000 0.000 0.283 143 L C -0.401 176.412 176.870 -0.095 0.000 1.013 143 L CA -0.940 53.829 54.840 -0.119 0.000 0.816 143 L CB 1.792 43.770 42.059 -0.135 0.000 1.236 143 L HN 0.484 nan 8.230 nan 0.000 0.419 144 D N 2.926 123.262 120.400 -0.108 0.000 2.417 144 D HA 0.302 4.942 4.640 0.000 0.000 0.250 144 D C 1.028 177.283 176.300 -0.076 0.000 1.166 144 D CA 1.193 55.148 54.000 -0.074 0.000 0.881 144 D CB 1.443 42.202 40.800 -0.068 0.000 1.164 144 D HN 0.835 nan 8.370 nan 0.000 0.467 145 G N 1.225 110.003 108.800 -0.037 0.000 2.234 145 G HA2 -0.169 3.791 3.960 0.000 0.000 0.235 145 G HA3 -0.169 3.791 3.960 0.000 0.000 0.235 145 G C 0.524 175.429 174.900 0.008 0.000 0.997 145 G CA 0.203 45.291 45.100 -0.020 0.000 0.623 145 G HN 0.849 nan 8.290 nan 0.000 0.514 146 A N -0.042 122.777 122.820 -0.002 0.000 2.257 146 A HA 0.788 5.108 4.320 0.000 0.000 0.289 146 A C 0.690 178.322 177.584 0.080 0.000 1.095 146 A CA 0.374 52.450 52.037 0.065 0.000 0.836 146 A CB 0.455 19.484 19.000 0.048 0.000 1.111 146 A HN 0.787 nan 8.150 nan 0.000 0.497 147 R N 1.761 122.324 120.500 0.106 0.000 2.308 147 R HA 0.096 4.436 4.340 0.000 0.000 0.325 147 R C -1.066 175.286 176.300 0.086 0.000 1.161 147 R CA -0.259 55.889 56.100 0.080 0.000 1.022 147 R CB -0.307 30.035 30.300 0.069 0.000 1.091 147 R HN 0.711 nan 8.270 nan 0.000 0.497 148 N N 3.697 122.458 118.700 0.102 0.000 2.422 148 N HA 0.151 4.891 4.740 0.000 0.000 0.264 148 N C -1.068 174.455 175.510 0.021 0.000 1.063 148 N CA -0.175 52.980 53.050 0.175 0.000 0.959 148 N CB 2.098 40.756 38.487 0.286 0.000 1.087 148 N HN 0.217 nan 8.380 nan 0.000 0.483 149 V N 2.358 122.137 119.914 -0.225 0.000 2.444 149 V HA 0.256 4.376 4.120 0.000 0.000 0.294 149 V C 0.096 175.682 176.094 -0.847 0.000 1.022 149 V CA -0.803 61.277 62.300 -0.368 0.000 0.850 149 V CB 1.875 33.567 31.823 -0.219 0.000 0.992 149 V HN 0.563 nan 8.190 nan 0.000 0.426 150 Q N 4.673 124.085 119.800 -0.646 0.000 2.257 150 Q HA 0.737 5.077 4.340 0.000 0.000 0.255 150 Q C -0.677 175.014 176.000 -0.514 0.000 0.920 150 Q CA -0.482 54.921 55.803 -0.666 0.000 0.927 150 Q CB 1.755 30.377 28.738 -0.192 0.000 1.229 150 Q HN 0.874 nan 8.270 nan 0.000 0.433 151 I N -0.812 119.435 120.570 -0.539 0.000 3.436 151 I HA 0.636 4.806 4.170 0.000 0.000 0.300 151 I C -0.862 174.804 176.117 -0.751 0.000 1.131 151 I CA -1.054 59.929 61.300 -0.528 0.000 1.001 151 I CB 2.234 40.076 38.000 -0.262 0.000 1.305 151 I HN 0.568 nan 8.210 nan 0.000 0.494 152 H N -0.326 118.733 119.070 -0.019 0.000 2.980 152 H HA 0.422 4.978 4.556 0.000 0.000 0.367 152 H C 0.342 175.666 175.328 -0.006 0.000 1.206 152 H CA -0.184 55.865 56.048 0.001 0.000 1.126 152 H CB 1.954 31.718 29.762 0.003 0.000 1.838 152 H HN 1.086 nan 8.280 nan 0.000 0.552 153 G N 0.607 109.487 108.800 0.134 0.000 2.184 153 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 153 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 153 G C -0.111 174.809 174.900 0.034 0.000 0.975 153 G CA 0.466 45.607 45.100 0.067 0.000 0.642 153 G HN 0.444 nan 8.290 nan 0.000 0.536 154 V N 0.695 120.626 119.914 0.028 0.000 2.483 154 V HA 0.784 4.904 4.120 0.000 0.000 0.295 154 V C 1.136 177.256 176.094 0.043 0.000 1.035 154 V CA -0.171 62.136 62.300 0.012 0.000 0.896 154 V CB 1.539 33.349 31.823 -0.022 0.000 0.986 154 V HN 0.654 nan 8.190 nan 0.000 0.447 155 G N 0.486 109.313 108.800 0.046 0.000 2.580 155 G HA2 0.271 4.231 3.960 0.000 0.000 0.278 155 G HA3 0.271 4.231 3.960 0.000 0.000 0.278 155 G C 0.613 175.589 174.900 0.127 0.000 1.212 155 G CA -0.040 45.111 45.100 0.085 0.000 0.939 155 G HN 0.870 nan 8.290 nan 0.000 0.513 156 H N 0.173 119.285 119.070 0.071 0.000 2.289 156 H HA -0.112 4.444 4.556 0.000 0.000 0.296 156 H C 2.514 177.956 175.328 0.192 0.000 1.091 156 H CA 2.353 58.474 56.048 0.122 0.000 1.274 156 H CB 0.126 29.942 29.762 0.090 0.000 1.364 156 H HN 0.248 nan 8.280 nan 0.000 0.490 157 M N -0.650 119.011 119.600 0.101 0.000 2.254 157 M HA 0.047 4.527 4.480 0.000 0.000 0.265 157 M C 2.614 178.888 176.300 -0.044 0.000 1.066 157 M CA 1.140 56.440 55.300 -0.000 0.000 1.123 157 M CB -1.308 31.329 32.600 0.062 0.000 1.388 157 M HN 0.481 nan 8.290 nan 0.000 0.425 158 G N 0.554 109.359 108.800 0.008 0.000 2.462 158 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 158 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 158 G C 1.646 176.511 174.900 -0.059 0.000 1.121 158 G CA 0.487 45.590 45.100 0.005 0.000 0.758 158 G HN 0.425 nan 8.290 nan 0.000 0.559 159 L N -0.236 120.925 121.223 -0.103 0.000 2.187 159 L HA -0.022 4.318 4.340 0.000 0.000 0.213 159 L C 2.587 179.314 176.870 -0.237 0.000 1.100 159 L CA 0.472 55.225 54.840 -0.145 0.000 0.765 159 L CB -0.257 41.745 42.059 -0.095 0.000 0.904 159 L HN 0.204 nan 8.230 nan 0.000 0.437 160 L N -1.963 119.049 121.223 -0.352 0.000 2.478 160 L HA -0.130 4.210 4.340 0.000 0.000 0.223 160 L C 0.993 177.491 176.870 -0.620 0.000 1.140 160 L CA 0.771 55.292 54.840 -0.531 0.000 0.842 160 L CB -0.059 41.563 42.059 -0.729 0.000 0.953 160 L HN 0.255 nan 8.230 nan 0.000 0.452 161 Y N -2.075 118.131 120.300 -0.157 0.000 2.717 161 Y HA 0.198 4.749 4.550 0.000 0.000 0.250 161 Y C 1.026 176.612 175.900 -0.524 0.000 1.149 161 Y CA -0.522 57.458 58.100 -0.200 0.000 1.211 161 Y CB 0.687 39.078 38.460 -0.114 0.000 1.289 161 Y HN -0.130 nan 8.280 nan 0.000 0.552 162 S N -0.132 115.276 115.700 -0.486 0.000 2.474 162 S HA 0.090 4.560 4.470 0.000 0.000 0.276 162 S C 1.606 175.728 174.600 -0.796 0.000 1.227 162 S CA 0.291 58.202 58.200 -0.481 0.000 1.050 162 S CB 1.139 64.171 63.200 -0.280 0.000 0.939 162 S HN 0.401 nan 8.310 nan 0.000 0.490 163 S N 3.933 119.282 115.700 -0.585 0.000 2.374 163 S HA -0.229 4.242 4.470 0.000 0.000 0.227 163 S C 1.939 176.334 174.600 -0.340 0.000 1.037 163 S CA 2.144 60.051 58.200 -0.488 0.000 1.024 163 S CB -0.475 62.588 63.200 -0.228 0.000 0.861 163 S HN 0.939 nan 8.310 nan 0.000 0.456 164 Q N -0.162 119.493 119.800 -0.241 0.000 2.172 164 Q HA 0.033 4.373 4.340 0.000 0.000 0.200 164 Q C 2.078 177.983 176.000 -0.158 0.000 0.964 164 Q CA 1.372 57.082 55.803 -0.156 0.000 0.855 164 Q CB -0.467 28.204 28.738 -0.111 0.000 0.918 164 Q HN 0.447 nan 8.270 nan 0.000 0.444 165 V N 0.691 120.482 119.914 -0.205 0.000 2.295 165 V HA -0.265 3.856 4.120 0.000 0.000 0.246 165 V C 2.068 178.118 176.094 -0.073 0.000 1.049 165 V CA 1.674 63.892 62.300 -0.137 0.000 1.024 165 V CB -0.801 30.936 31.823 -0.142 0.000 0.648 165 V HN 0.343 nan 8.190 nan 0.000 0.447 166 Y N 1.037 121.124 120.300 -0.356 0.000 2.102 166 Y HA -0.251 4.299 4.550 0.000 0.000 0.280 166 Y C 2.943 178.570 175.900 -0.455 0.000 1.178 166 Y CA 1.433 59.160 58.100 -0.621 0.000 1.146 166 Y CB -1.469 36.249 38.460 -1.236 0.000 0.968 166 Y HN 0.244 nan 8.280 nan 0.000 0.504 167 S N 0.122 115.739 115.700 -0.138 0.000 2.383 167 S HA -0.172 4.298 4.470 0.000 0.000 0.229 167 S C 2.222 176.844 174.600 0.037 0.000 1.030 167 S CA 1.299 59.511 58.200 0.020 0.000 1.002 167 S CB -0.600 62.610 63.200 0.018 0.000 0.829 167 S HN 0.361 nan 8.310 nan 0.000 0.467 168 L N 0.668 121.885 121.223 -0.010 0.000 2.156 168 L HA 0.009 4.349 4.340 0.000 0.000 0.208 168 L C 2.118 178.991 176.870 0.006 0.000 1.095 168 L CA 0.791 55.628 54.840 -0.005 0.000 0.770 168 L CB -0.481 41.556 42.059 -0.037 0.000 0.914 168 L HN 0.296 nan 8.230 nan 0.000 0.439 169 I N 0.008 120.573 120.570 -0.009 0.000 2.179 169 I HA -0.314 3.857 4.170 0.000 0.000 0.242 169 I C 2.706 178.804 176.117 -0.032 0.000 1.088 169 I CA 1.336 62.618 61.300 -0.031 0.000 1.357 169 I CB -0.300 37.659 38.000 -0.069 0.000 1.051 169 I HN 0.251 nan 8.210 nan 0.000 0.409 170 K N 1.249 121.665 120.400 0.027 0.000 2.032 170 K HA -0.240 4.080 4.320 0.000 0.000 0.209 170 K C 1.968 178.656 176.600 0.147 0.000 1.048 170 K CA 1.738 58.070 56.287 0.075 0.000 0.927 170 K CB -0.042 32.605 32.500 0.245 0.000 0.712 170 K HN 0.320 nan 8.250 nan 0.000 0.441 171 E N -0.675 119.595 120.200 0.116 0.000 2.058 171 E HA -0.169 4.181 4.350 0.000 0.000 0.194 171 E C 2.025 178.683 176.600 0.097 0.000 0.997 171 E CA 1.201 57.666 56.400 0.107 0.000 0.801 171 E CB -0.248 29.495 29.700 0.072 0.000 0.746 171 E HN 0.566 nan 8.360 nan 0.000 0.450 172 G N 1.300 110.139 108.800 0.065 0.000 2.446 172 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 172 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 172 G C 1.562 176.505 174.900 0.072 0.000 1.168 172 G CA 0.541 45.673 45.100 0.053 0.000 0.771 172 G HN 0.107 nan 8.290 nan 0.000 0.551 173 L N 0.425 121.699 121.223 0.085 0.000 2.275 173 L HA 0.020 4.360 4.340 0.000 0.000 0.215 173 L C 1.516 178.553 176.870 0.278 0.000 1.119 173 L CA 0.425 55.362 54.840 0.161 0.000 0.790 173 L CB -0.215 41.910 42.059 0.110 0.000 0.919 173 L HN 0.112 nan 8.230 nan 0.000 0.443 174 N N 0.323 119.179 118.700 0.260 0.000 2.346 174 N HA 0.104 4.844 4.740 0.000 0.000 0.225 174 N C 1.174 176.767 175.510 0.138 0.000 1.144 174 N CA 0.807 53.999 53.050 0.236 0.000 0.837 174 N CB 0.736 39.368 38.487 0.242 0.000 1.069 174 N HN 0.344 nan 8.380 nan 0.000 0.487 175 G N -0.446 108.421 108.800 0.111 0.000 2.159 175 G HA2 -0.265 3.695 3.960 0.000 0.000 0.256 175 G HA3 -0.265 3.695 3.960 0.000 0.000 0.256 175 G C 1.002 175.937 174.900 0.058 0.000 0.977 175 G CA 0.162 45.303 45.100 0.069 0.000 0.652 175 G HN 0.470 nan 8.290 nan 0.000 0.531 176 G N 0.359 109.199 108.800 0.066 0.000 2.882 176 G HA2 0.462 4.422 3.960 0.000 0.000 0.206 176 G HA3 0.462 4.422 3.960 0.000 0.000 0.206 176 G C 1.077 176.008 174.900 0.051 0.000 1.155 176 G CA 1.110 46.244 45.100 0.057 0.000 0.800 176 G HN 1.151 nan 8.290 nan 0.000 0.524 177 G N -0.547 108.282 108.800 0.048 0.000 2.494 177 G HA2 0.554 4.514 3.960 0.000 0.000 0.270 177 G HA3 0.554 4.514 3.960 0.000 0.000 0.270 177 G C -0.180 174.760 174.900 0.067 0.000 1.423 177 G CA -0.197 44.938 45.100 0.059 0.000 1.055 177 G HN 0.631 nan 8.290 nan 0.000 0.536 178 Q N -2.577 117.284 119.800 0.100 0.000 2.756 178 Q HA 0.479 4.819 4.340 0.000 0.000 0.295 178 Q C -1.846 174.244 176.000 0.150 0.000 0.903 178 Q CA -1.100 54.762 55.803 0.099 0.000 0.768 178 Q CB 1.647 30.428 28.738 0.073 0.000 1.472 178 Q HN 0.425 nan 8.270 nan 0.000 0.416 179 N N 0.337 119.104 118.700 0.113 0.000 2.969 179 N HA 0.098 4.839 4.740 0.000 0.000 0.230 179 N C -0.882 174.662 175.510 0.057 0.000 1.397 179 N CA 0.283 53.399 53.050 0.111 0.000 0.762 179 N CB 1.617 40.204 38.487 0.166 0.000 1.495 179 N HN 0.770 nan 8.380 nan 0.000 0.583 180 T N -1.541 113.035 114.554 0.037 0.000 3.219 180 T HA 0.206 4.556 4.350 0.000 0.000 0.249 180 T C 0.734 175.440 174.700 0.010 0.000 1.099 180 T CA -0.063 62.050 62.100 0.023 0.000 0.988 180 T CB 0.022 68.902 68.868 0.020 0.000 0.999 180 T HN 0.185 nan 8.240 nan 0.000 0.550 181 N N 0.000 118.702 118.700 0.003 0.000 1.763 181 N HA 0.000 4.740 4.740 0.000 0.000 0.220 181 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 181 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667