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 3a0k_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD SYPNTDIGDP SYPHIGIDIK SIRSKSTARW NMQTGKVGTA DATA SEQUENCE HISYNSVAKR LTAVVSYSGS SSTTVSYDVD LTNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTXXX XXANALHFSF NQFTQNPKDL ILQGDATTDS DATA SEQUENCE DGNLELTKVS SSGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SPDSEPADGI TFFIANTDTS IPSGSSGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 D N 0.984 121.381 120.400 -0.005 0.000 2.362 2 D HA 0.449 5.133 4.640 0.073 0.000 0.238 2 D C 0.078 176.390 176.300 0.020 0.000 1.212 2 D CA 0.914 54.908 54.000 -0.010 0.000 0.902 2 D CB 0.575 41.336 40.800 -0.064 0.000 1.180 2 D HN 0.400 nan 8.370 nan 0.000 0.445 3 T N 1.658 116.231 114.554 0.031 0.000 2.770 3 T HA 0.473 4.867 4.350 0.073 0.000 0.283 3 T C -0.133 174.596 174.700 0.048 0.000 0.988 3 T CA -0.603 61.533 62.100 0.060 0.000 0.957 3 T CB 0.625 69.532 68.868 0.065 0.000 0.930 3 T HN 0.099 nan 8.240 nan 0.000 0.443 4 I N 3.572 124.187 120.570 0.075 0.000 2.545 4 I HA 0.520 4.734 4.170 0.073 0.000 0.292 4 I C -0.473 175.727 176.117 0.138 0.000 1.040 4 I CA -0.948 60.372 61.300 0.034 0.000 1.068 4 I CB 2.003 39.834 38.000 -0.281 0.000 1.251 4 I HN 0.313 nan 8.210 nan 0.000 0.424 5 V N 4.601 124.580 119.914 0.109 0.000 2.540 5 V HA 0.901 5.065 4.120 0.073 0.000 0.302 5 V C -0.059 176.115 176.094 0.133 0.000 1.035 5 V CA -0.443 61.941 62.300 0.141 0.000 0.873 5 V CB 1.896 33.787 31.823 0.113 0.000 0.992 5 V HN 0.942 nan 8.190 nan 0.000 0.428 6 A N 3.860 126.788 122.820 0.180 0.000 2.587 6 A HA 0.885 5.249 4.320 0.073 0.000 0.293 6 A C -1.467 176.251 177.584 0.224 0.000 1.087 6 A CA -0.565 51.578 52.037 0.178 0.000 0.692 6 A CB 2.163 21.242 19.000 0.132 0.000 1.291 6 A HN 0.609 nan 8.150 nan 0.000 0.407 7 V N 2.375 122.455 119.914 0.277 0.000 2.328 7 V HA 0.368 4.532 4.120 0.073 0.000 0.278 7 V C -0.092 176.099 176.094 0.161 0.000 1.021 7 V CA -0.332 62.114 62.300 0.244 0.000 0.838 7 V CB 1.008 33.026 31.823 0.325 0.000 0.999 7 V HN 0.962 nan 8.190 nan 0.000 0.447 8 E N 5.308 125.560 120.200 0.087 0.000 2.231 8 E HA 0.634 5.027 4.350 0.073 0.000 0.277 8 E C -1.321 175.215 176.600 -0.107 0.000 0.999 8 E CA -0.946 55.464 56.400 0.017 0.000 0.827 8 E CB 1.845 31.572 29.700 0.045 0.000 1.101 8 E HN 0.354 nan 8.360 nan 0.000 0.393 9 L N 3.079 124.184 121.223 -0.197 0.000 2.297 9 L HA 0.233 4.616 4.340 0.073 0.000 0.277 9 L C -0.769 176.056 176.870 -0.075 0.000 1.040 9 L CA -0.243 54.306 54.840 -0.486 0.000 0.867 9 L CB 0.932 42.534 42.059 -0.762 0.000 1.244 9 L HN 0.597 nan 8.230 nan 0.000 0.433 10 D N 0.509 120.891 120.400 -0.030 0.000 2.412 10 D HA 0.168 4.852 4.640 0.073 0.000 0.224 10 D C 1.061 177.447 176.300 0.144 0.000 1.093 10 D CA -0.024 53.949 54.000 -0.046 0.000 0.850 10 D CB 1.345 41.879 40.800 -0.444 0.000 1.046 10 D HN 0.484 nan 8.370 nan 0.000 0.507 11 S N 3.063 118.935 115.700 0.286 0.000 2.461 11 S HA -0.053 4.461 4.470 0.073 0.000 0.228 11 S C 0.631 175.327 174.600 0.159 0.000 1.005 11 S CA 0.175 58.486 58.200 0.186 0.000 0.942 11 S CB -0.074 63.225 63.200 0.164 0.000 0.776 11 S HN 0.529 nan 8.310 nan 0.000 0.514 12 Y N 3.281 123.630 120.300 0.081 0.000 2.331 12 Y HA 0.501 5.094 4.550 0.072 0.000 0.334 12 Y C -3.054 172.928 175.900 0.138 0.000 0.960 12 Y CA -2.675 55.485 58.100 0.100 0.000 1.130 12 Y CB 1.924 40.459 38.460 0.125 0.000 1.164 12 Y HN -0.040 nan 8.280 nan 0.000 0.458 13 P HA 0.187 nan 4.420 nan 0.000 0.284 13 P C -1.448 175.726 177.300 -0.209 0.000 1.343 13 P CA -0.142 62.813 63.100 -0.243 0.000 0.826 13 P CB 0.364 31.883 31.700 -0.302 0.000 0.956 14 N N 1.524 120.263 118.700 0.066 0.000 2.767 14 N HA 0.086 4.870 4.740 0.073 0.000 0.238 14 N C 1.364 176.884 175.510 0.016 0.000 1.083 14 N CA -0.213 52.908 53.050 0.119 0.000 0.964 14 N CB 0.188 38.784 38.487 0.181 0.000 1.252 14 N HN 0.332 nan 8.380 nan 0.000 0.512 15 T N -2.517 112.017 114.554 -0.033 0.000 3.035 15 T HA -0.119 4.275 4.350 0.073 0.000 0.268 15 T C 1.426 176.102 174.700 -0.041 0.000 1.109 15 T CA 0.442 62.498 62.100 -0.074 0.000 1.119 15 T CB -0.021 68.795 68.868 -0.086 0.000 0.900 15 T HN 0.173 nan 8.240 nan 0.000 0.503 16 D N 2.771 123.167 120.400 -0.006 0.000 2.248 16 D HA -0.190 4.494 4.640 0.073 0.000 0.189 16 D C 1.252 177.546 176.300 -0.011 0.000 1.011 16 D CA 1.807 55.809 54.000 0.004 0.000 0.868 16 D CB -0.337 40.485 40.800 0.036 0.000 0.931 16 D HN 0.806 nan 8.370 nan 0.000 0.449 17 I N -5.166 115.397 120.570 -0.012 0.000 3.531 17 I HA 0.532 4.746 4.170 0.073 0.000 0.341 17 I C 1.001 177.088 176.117 -0.049 0.000 1.550 17 I CA 0.016 61.300 61.300 -0.026 0.000 1.087 17 I CB 0.650 38.641 38.000 -0.015 0.000 1.408 17 I HN 0.078 nan 8.210 nan 0.000 0.484 18 G N 0.432 109.195 108.800 -0.063 0.000 2.159 18 G HA2 -0.244 3.759 3.960 0.073 0.000 0.256 18 G HA3 -0.244 3.759 3.960 0.073 0.000 0.256 18 G C -0.153 174.662 174.900 -0.142 0.000 0.977 18 G CA 0.063 45.106 45.100 -0.094 0.000 0.652 18 G HN 0.508 nan 8.290 nan 0.000 0.531 19 D N 1.808 122.125 120.400 -0.138 0.000 2.423 19 D HA 0.357 5.041 4.640 0.073 0.000 0.238 19 D C -1.195 174.865 176.300 -0.400 0.000 1.142 19 D CA -0.619 53.214 54.000 -0.278 0.000 0.884 19 D CB 0.932 41.662 40.800 -0.116 0.000 1.199 19 D HN 0.262 nan 8.370 nan 0.000 0.438 20 P HA 0.020 nan 4.420 nan 0.000 0.272 20 P C -0.146 176.659 177.300 -0.825 0.000 1.240 20 P CA -0.303 62.338 63.100 -0.765 0.000 0.791 20 P CB 0.459 31.506 31.700 -1.088 0.000 0.978 21 S N -0.236 115.032 115.700 -0.721 0.000 2.767 21 S HA 0.242 4.755 4.470 0.073 0.000 0.253 21 S C -0.137 174.310 174.600 -0.255 0.000 1.082 21 S CA -0.362 57.616 58.200 -0.371 0.000 1.148 21 S CB -1.483 61.627 63.200 -0.150 0.000 0.808 21 S HN 0.473 nan 8.310 nan 0.000 0.466 22 Y N -3.871 116.438 120.300 0.014 0.000 2.638 22 Y HA 0.753 5.346 4.550 0.072 0.000 0.335 22 Y C -3.450 172.569 175.900 0.197 0.000 1.155 22 Y CA -3.489 54.638 58.100 0.044 0.000 1.046 22 Y CB -0.288 38.203 38.460 0.051 0.000 1.303 22 Y HN -0.152 nan 8.280 nan 0.000 0.460 23 P HA 0.127 nan 4.420 nan 0.000 0.266 23 P C -0.882 176.789 177.300 0.618 0.000 1.193 23 P CA 0.834 64.105 63.100 0.285 0.000 0.770 23 P CB 0.209 31.885 31.700 -0.041 0.000 0.836 24 H N 0.801 120.227 119.070 0.593 0.000 3.037 24 H HA 0.473 5.074 4.556 0.074 0.000 0.336 24 H C -0.820 174.733 175.328 0.375 0.000 1.323 24 H CA -1.091 55.275 56.048 0.530 0.000 1.159 24 H CB 0.517 30.498 29.762 0.366 0.000 1.882 24 H HN 0.322 nan 8.280 nan 0.000 0.535 25 I N -0.327 120.387 120.570 0.241 0.000 2.577 25 I HA 0.869 5.083 4.170 0.073 0.000 0.305 25 I C -0.138 176.072 176.117 0.154 0.000 0.986 25 I CA -0.720 60.583 61.300 0.005 0.000 1.189 25 I CB 1.985 39.885 38.000 -0.167 0.000 1.355 25 I HN 0.745 nan 8.210 nan 0.000 0.476 26 G N 5.540 114.405 108.800 0.109 0.000 2.696 26 G HA2 0.619 4.623 3.960 0.073 0.000 0.295 26 G HA3 0.619 4.623 3.960 0.073 0.000 0.295 26 G C -1.268 173.693 174.900 0.103 0.000 1.398 26 G CA -0.616 44.571 45.100 0.145 0.000 0.920 26 G HN 0.440 nan 8.290 nan 0.000 0.492 27 I N 1.820 122.434 120.570 0.073 0.000 2.330 27 I HA 0.349 4.562 4.170 0.073 0.000 0.289 27 I C -0.960 175.156 176.117 -0.002 0.000 1.001 27 I CA -1.128 60.217 61.300 0.076 0.000 1.193 27 I CB 1.269 39.329 38.000 0.100 0.000 1.345 27 I HN 0.268 nan 8.210 nan 0.000 0.461 28 D N 7.207 127.654 120.400 0.078 0.000 2.256 28 D HA 0.491 5.174 4.640 0.073 0.000 0.240 28 D C -0.070 176.302 176.300 0.121 0.000 1.062 28 D CA -0.121 53.921 54.000 0.071 0.000 0.832 28 D CB 2.424 43.347 40.800 0.205 0.000 1.135 28 D HN 0.190 nan 8.370 nan 0.000 0.484 29 I N 2.677 123.276 120.570 0.050 0.000 2.495 29 I HA 0.116 4.330 4.170 0.073 0.000 0.277 29 I C 0.367 176.538 176.117 0.090 0.000 1.045 29 I CA -0.465 60.901 61.300 0.110 0.000 1.135 29 I CB 0.964 39.034 38.000 0.118 0.000 1.241 29 I HN 0.434 nan 8.210 nan 0.000 0.469 30 K N 1.633 122.161 120.400 0.213 0.000 3.274 30 K HA -0.181 4.183 4.320 0.073 0.000 0.300 30 K C 0.155 176.726 176.600 -0.047 0.000 1.230 30 K CA 0.751 57.175 56.287 0.229 0.000 0.884 30 K CB -1.086 31.487 32.500 0.122 0.000 1.242 30 K HN 0.591 nan 8.250 nan 0.000 0.467 31 S N -0.607 114.823 115.700 -0.449 0.000 2.543 31 S HA 0.421 4.935 4.470 0.073 0.000 0.274 31 S C 0.094 173.928 174.600 -1.276 0.000 1.149 31 S CA -0.784 56.824 58.200 -0.986 0.000 0.866 31 S CB 1.607 64.555 63.200 -0.420 0.000 1.111 31 S HN 0.177 nan 8.310 nan 0.000 0.457 32 I N 3.070 122.809 120.570 -1.385 0.000 2.756 32 I HA 0.168 4.382 4.170 0.073 0.000 0.262 32 I C 0.899 176.868 176.117 -0.247 0.000 1.225 32 I CA 1.072 62.041 61.300 -0.552 0.000 1.472 32 I CB -0.252 37.611 38.000 -0.229 0.000 1.094 32 I HN 0.535 nan 8.210 nan 0.000 0.454 33 R N 0.872 121.204 120.500 -0.280 0.000 2.248 33 R HA 0.275 4.659 4.340 0.073 0.000 0.337 33 R C 0.377 176.582 176.300 -0.158 0.000 1.106 33 R CA -0.207 55.793 56.100 -0.167 0.000 0.959 33 R CB 0.269 30.476 30.300 -0.154 0.000 1.075 33 R HN 0.152 nan 8.270 nan 0.000 0.480 34 S N 2.644 118.282 115.700 -0.103 0.000 2.558 34 S HA -0.011 4.503 4.470 0.073 0.000 0.288 34 S C 1.156 175.649 174.600 -0.179 0.000 1.318 34 S CA -0.225 57.915 58.200 -0.101 0.000 1.056 34 S CB 0.695 63.888 63.200 -0.012 0.000 0.853 34 S HN 0.454 nan 8.310 nan 0.000 0.505 35 K N 1.019 121.231 120.400 -0.313 0.000 2.365 35 K HA 0.175 4.539 4.320 0.073 0.000 0.197 35 K C 0.064 176.418 176.600 -0.411 0.000 1.042 35 K CA 0.462 56.432 56.287 -0.527 0.000 0.987 35 K CB 0.059 31.788 32.500 -1.286 0.000 0.779 35 K HN 0.476 nan 8.250 nan 0.000 0.484 36 S N -0.129 115.428 115.700 -0.239 0.000 2.535 36 S HA 0.388 4.901 4.470 0.073 0.000 0.272 36 S C -0.672 173.941 174.600 0.023 0.000 1.149 36 S CA -0.965 57.203 58.200 -0.052 0.000 0.888 36 S CB 2.445 65.671 63.200 0.044 0.000 1.110 36 S HN 0.272 nan 8.310 nan 0.000 0.463 37 T N -1.103 113.494 114.554 0.071 0.000 2.864 37 T HA 0.939 5.333 4.350 0.073 0.000 0.299 37 T C -1.101 173.705 174.700 0.177 0.000 1.166 37 T CA -0.966 61.218 62.100 0.140 0.000 1.007 37 T CB 1.841 70.771 68.868 0.102 0.000 1.219 37 T HN 1.129 nan 8.240 nan 0.000 0.506 38 A N 1.194 124.163 122.820 0.247 0.000 2.520 38 A HA 0.777 5.140 4.320 0.073 0.000 0.298 38 A C -0.247 177.540 177.584 0.339 0.000 1.051 38 A CA -1.009 51.163 52.037 0.226 0.000 0.690 38 A CB 1.519 20.610 19.000 0.151 0.000 1.281 38 A HN 1.068 nan 8.150 nan 0.000 0.402 39 R N 1.141 121.784 120.500 0.238 0.000 2.504 39 R HA 0.071 4.455 4.340 0.073 0.000 0.291 39 R C -1.024 175.458 176.300 0.304 0.000 0.974 39 R CA 0.295 56.471 56.100 0.128 0.000 1.077 39 R CB 0.272 30.337 30.300 -0.392 0.000 0.926 39 R HN 0.693 nan 8.270 nan 0.000 0.407 40 W N 6.794 128.205 121.300 0.186 0.000 2.361 40 W HA 0.276 4.979 4.660 0.071 0.000 0.314 40 W C -1.055 175.555 176.519 0.151 0.000 1.041 40 W CA -1.505 55.940 57.345 0.168 0.000 1.241 40 W CB 0.667 30.234 29.460 0.178 0.000 1.279 40 W HN 0.555 nan 8.180 nan 0.000 0.436 41 N N 7.995 126.842 118.700 0.244 0.000 2.555 41 N HA 0.112 4.895 4.740 0.073 0.000 0.244 41 N C 0.082 175.503 175.510 -0.148 0.000 1.114 41 N CA -0.222 52.835 53.050 0.012 0.000 0.963 41 N CB 0.534 39.069 38.487 0.079 0.000 1.276 41 N HN 0.277 nan 8.380 nan 0.000 0.510 42 M N 1.163 120.442 119.600 -0.535 0.000 2.245 42 M HA 0.023 4.546 4.480 0.073 0.000 0.330 42 M C 0.511 176.569 176.300 -0.403 0.000 1.098 42 M CA 0.635 55.530 55.300 -0.675 0.000 1.172 42 M CB 0.484 32.584 32.600 -0.832 0.000 1.467 42 M HN 0.259 nan 8.290 nan 0.000 0.454 43 Q N 1.587 121.078 119.800 -0.514 0.000 2.907 43 Q HA 0.235 4.618 4.340 0.073 0.000 0.262 43 Q C -0.965 174.851 176.000 -0.306 0.000 0.997 43 Q CA -0.306 55.140 55.803 -0.595 0.000 0.797 43 Q CB 1.111 29.155 28.738 -1.157 0.000 1.228 43 Q HN 0.651 nan 8.270 nan 0.000 0.466 44 T N 0.134 114.591 114.554 -0.162 0.000 2.933 44 T HA 0.119 4.513 4.350 0.073 0.000 0.306 44 T C 1.300 175.980 174.700 -0.033 0.000 1.045 44 T CA 1.486 63.559 62.100 -0.044 0.000 1.143 44 T CB 0.573 69.413 68.868 -0.047 0.000 1.003 44 T HN 0.919 nan 8.240 nan 0.000 0.540 45 G N 2.063 110.882 108.800 0.032 0.000 2.176 45 G HA2 -0.204 3.800 3.960 0.073 0.000 0.253 45 G HA3 -0.204 3.800 3.960 0.073 0.000 0.253 45 G C 0.091 175.004 174.900 0.023 0.000 0.979 45 G CA -0.095 45.021 45.100 0.027 0.000 0.641 45 G HN 0.589 nan 8.290 nan 0.000 0.530 46 K N 0.317 120.727 120.400 0.016 0.000 2.203 46 K HA 0.653 5.017 4.320 0.073 0.000 0.251 46 K C 0.323 176.999 176.600 0.127 0.000 0.944 46 K CA -0.835 55.474 56.287 0.036 0.000 0.829 46 K CB 2.340 34.807 32.500 -0.054 0.000 1.125 46 K HN 0.102 nan 8.250 nan 0.000 0.430 47 V N 1.741 121.704 119.914 0.081 0.000 2.521 47 V HA 0.213 4.377 4.120 0.073 0.000 0.286 47 V C 0.937 176.945 176.094 -0.143 0.000 1.034 47 V CA -0.101 62.177 62.300 -0.038 0.000 1.045 47 V CB 0.701 32.509 31.823 -0.025 0.000 0.974 47 V HN 0.838 nan 8.190 nan 0.000 0.480 48 G N 3.323 111.661 108.800 -0.770 0.000 2.417 48 G HA2 0.632 4.636 3.960 0.073 0.000 0.334 48 G HA3 0.632 4.636 3.960 0.073 0.000 0.334 48 G C -0.535 173.734 174.900 -1.052 0.000 1.150 48 G CA -0.422 43.869 45.100 -1.348 0.000 0.923 48 G HN 0.608 nan 8.290 nan 0.000 0.485 49 T N 0.199 114.397 114.554 -0.594 0.000 2.829 49 T HA 0.686 5.079 4.350 0.073 0.000 0.280 49 T C -0.073 174.391 174.700 -0.393 0.000 0.999 49 T CA -0.149 61.702 62.100 -0.414 0.000 0.983 49 T CB 1.726 70.385 68.868 -0.348 0.000 0.968 49 T HN 0.907 nan 8.240 nan 0.000 0.446 50 A N 2.910 125.347 122.820 -0.638 0.000 2.365 50 A HA 0.773 5.137 4.320 0.073 0.000 0.318 50 A C -0.967 176.189 177.584 -0.713 0.000 1.091 50 A CA -0.752 50.869 52.037 -0.693 0.000 0.763 50 A CB 0.968 19.287 19.000 -1.135 0.000 1.248 50 A HN 0.911 nan 8.150 nan 0.000 0.442 51 H N 0.980 119.919 119.070 -0.218 0.000 2.679 51 H HA 0.584 5.185 4.556 0.074 0.000 0.360 51 H C -1.532 173.756 175.328 -0.067 0.000 1.105 51 H CA -0.273 55.699 56.048 -0.127 0.000 1.196 51 H CB 1.842 31.551 29.762 -0.089 0.000 1.636 51 H HN 0.517 nan 8.280 nan 0.000 0.531 52 I N 1.247 121.873 120.570 0.094 0.000 2.582 52 I HA 0.282 4.496 4.170 0.073 0.000 0.292 52 I C -0.236 175.957 176.117 0.127 0.000 1.066 52 I CA -0.056 61.329 61.300 0.141 0.000 1.053 52 I CB 2.172 40.294 38.000 0.205 0.000 1.241 52 I HN 0.352 nan 8.210 nan 0.000 0.421 53 S N 3.975 119.717 115.700 0.070 0.000 2.546 53 S HA 0.725 5.239 4.470 0.073 0.000 0.274 53 S C -1.835 172.663 174.600 -0.171 0.000 1.121 53 S CA -0.611 57.535 58.200 -0.090 0.000 0.887 53 S CB 1.991 65.141 63.200 -0.083 0.000 1.094 53 S HN 0.473 nan 8.310 nan 0.000 0.474 54 Y N 2.482 122.402 120.300 -0.633 0.000 2.552 54 Y HA 0.602 5.196 4.550 0.072 0.000 0.337 54 Y C -1.432 174.204 175.900 -0.439 0.000 1.094 54 Y CA -0.748 57.015 58.100 -0.562 0.000 1.028 54 Y CB 1.290 39.181 38.460 -0.947 0.000 1.321 54 Y HN 0.885 nan 8.280 nan 0.000 0.456 55 N N 0.126 118.193 118.700 -1.055 0.000 2.329 55 N HA 0.362 5.146 4.740 0.073 0.000 0.282 55 N C -0.671 174.188 175.510 -1.085 0.000 1.198 55 N CA -0.227 52.293 53.050 -0.883 0.000 0.790 55 N CB 1.885 40.139 38.487 -0.389 0.000 1.579 55 N HN 0.440 nan 8.380 nan 0.000 0.475 56 S N -0.256 115.123 115.700 -0.535 0.000 2.522 56 S HA -0.014 4.499 4.470 0.073 0.000 0.227 56 S C 1.233 175.701 174.600 -0.221 0.000 0.986 56 S CA 0.477 58.493 58.200 -0.308 0.000 0.929 56 S CB -0.341 62.870 63.200 0.018 0.000 0.769 56 S HN 0.365 nan 8.310 nan 0.000 0.529 57 V N 1.987 121.783 119.914 -0.196 0.000 2.379 57 V HA 0.063 4.226 4.120 0.073 0.000 0.243 57 V C 3.061 179.056 176.094 -0.165 0.000 1.035 57 V CA 1.501 63.724 62.300 -0.128 0.000 1.035 57 V CB -1.281 30.489 31.823 -0.089 0.000 0.673 57 V HN 0.609 nan 8.190 nan 0.000 0.457 58 A N -1.007 121.676 122.820 -0.228 0.000 1.930 58 A HA -0.149 4.215 4.320 0.073 0.000 0.217 58 A C 1.379 178.835 177.584 -0.212 0.000 1.175 58 A CA 1.331 53.245 52.037 -0.205 0.000 0.627 58 A CB -0.353 18.514 19.000 -0.222 0.000 0.815 58 A HN 0.582 nan 8.150 nan 0.000 0.443 59 K N -1.739 118.465 120.400 -0.326 0.000 3.125 59 K HA -0.177 4.186 4.320 0.073 0.000 0.268 59 K C -0.038 176.522 176.600 -0.067 0.000 1.078 59 K CA 1.037 57.219 56.287 -0.174 0.000 0.775 59 K CB -1.328 31.117 32.500 -0.092 0.000 1.253 59 K HN 0.667 nan 8.250 nan 0.000 0.486 60 R N 1.397 121.828 120.500 -0.116 0.000 2.500 60 R HA 0.310 4.694 4.340 0.073 0.000 0.299 60 R C -1.331 175.044 176.300 0.126 0.000 1.038 60 R CA -0.887 55.214 56.100 0.002 0.000 0.903 60 R CB 0.870 31.140 30.300 -0.050 0.000 1.177 60 R HN 0.120 nan 8.270 nan 0.000 0.455 61 L N 4.493 125.876 121.223 0.266 0.000 2.290 61 L HA 0.531 4.915 4.340 0.073 0.000 0.284 61 L C -0.724 176.272 176.870 0.210 0.000 1.078 61 L CA 0.541 55.565 54.840 0.307 0.000 0.815 61 L CB 1.502 43.763 42.059 0.337 0.000 1.162 61 L HN 0.824 nan 8.230 nan 0.000 0.435 62 T N 2.420 117.070 114.554 0.160 0.000 2.896 62 T HA 0.963 5.357 4.350 0.073 0.000 0.297 62 T C -0.746 174.029 174.700 0.124 0.000 1.108 62 T CA -0.301 61.874 62.100 0.124 0.000 1.004 62 T CB 1.676 70.584 68.868 0.066 0.000 1.159 62 T HN 1.025 nan 8.240 nan 0.000 0.499 63 A N 1.021 123.902 122.820 0.101 0.000 2.539 63 A HA 0.871 5.235 4.320 0.073 0.000 0.296 63 A C -0.879 176.730 177.584 0.041 0.000 1.073 63 A CA -0.809 51.276 52.037 0.079 0.000 0.700 63 A CB 1.718 20.768 19.000 0.084 0.000 1.296 63 A HN 1.808 nan 8.150 nan 0.000 0.405 64 V N -0.794 119.136 119.914 0.027 0.000 2.841 64 V HA 0.847 5.011 4.120 0.073 0.000 0.310 64 V C -0.673 175.397 176.094 -0.040 0.000 1.090 64 V CA -0.825 61.485 62.300 0.017 0.000 0.930 64 V CB 1.244 33.107 31.823 0.066 0.000 1.014 64 V HN 0.800 nan 8.190 nan 0.000 0.425 65 V N 2.789 122.659 119.914 -0.074 0.000 2.604 65 V HA 0.920 5.084 4.120 0.073 0.000 0.305 65 V C 0.036 176.082 176.094 -0.080 0.000 1.043 65 V CA 0.084 62.298 62.300 -0.143 0.000 0.888 65 V CB 1.966 33.612 31.823 -0.295 0.000 0.995 65 V HN 1.314 nan 8.190 nan 0.000 0.429 66 S N 3.380 118.964 115.700 -0.193 0.000 2.607 66 S HA 0.854 5.368 4.470 0.073 0.000 0.273 66 S C -1.640 172.728 174.600 -0.388 0.000 1.148 66 S CA -0.786 57.334 58.200 -0.134 0.000 0.833 66 S CB 1.826 65.025 63.200 -0.002 0.000 1.130 66 S HN 0.438 nan 8.310 nan 0.000 0.470 67 Y N 0.043 120.381 120.300 0.062 0.000 2.602 67 Y HA 0.676 5.269 4.550 0.073 0.000 0.342 67 Y C 0.820 176.729 175.900 0.015 0.000 1.029 67 Y CA -0.946 57.161 58.100 0.012 0.000 1.080 67 Y CB 1.774 40.252 38.460 0.029 0.000 1.284 67 Y HN 0.814 nan 8.280 nan 0.000 0.485 68 S N 0.885 116.685 115.700 0.166 0.000 2.626 68 S HA 0.271 4.785 4.470 0.073 0.000 0.303 68 S C 1.158 175.819 174.600 0.102 0.000 1.256 68 S CA 1.267 59.529 58.200 0.104 0.000 1.069 68 S CB -0.659 62.585 63.200 0.073 0.000 0.807 68 S HN 1.346 nan 8.310 nan 0.000 0.500 69 G N 3.035 111.881 108.800 0.077 0.000 2.162 69 G HA2 -0.259 3.745 3.960 0.073 0.000 0.260 69 G HA3 -0.259 3.745 3.960 0.073 0.000 0.260 69 G C 0.125 175.070 174.900 0.075 0.000 0.976 69 G CA 0.555 45.691 45.100 0.061 0.000 0.655 69 G HN 1.721 nan 8.290 nan 0.000 0.533 70 S N -0.696 115.074 115.700 0.116 0.000 2.578 70 S HA 0.784 5.298 4.470 0.073 0.000 0.301 70 S C 0.239 174.915 174.600 0.127 0.000 1.091 70 S CA 0.416 58.701 58.200 0.141 0.000 1.032 70 S CB 2.139 65.503 63.200 0.272 0.000 1.064 70 S HN 0.743 nan 8.310 nan 0.000 0.508 71 S N 2.518 118.285 115.700 0.113 0.000 2.560 71 S HA 0.346 4.860 4.470 0.073 0.000 0.284 71 S C 0.701 175.383 174.600 0.136 0.000 1.327 71 S CA -0.375 57.887 58.200 0.102 0.000 1.055 71 S CB 0.230 63.481 63.200 0.084 0.000 0.868 71 S HN 0.994 nan 8.310 nan 0.000 0.506 72 S N 2.547 118.311 115.700 0.106 0.000 2.669 72 S HA 0.609 5.123 4.470 0.073 0.000 0.270 72 S C -0.237 174.435 174.600 0.120 0.000 1.225 72 S CA -0.710 57.556 58.200 0.111 0.000 0.991 72 S CB 0.986 64.229 63.200 0.071 0.000 0.987 72 S HN 0.543 nan 8.310 nan 0.000 0.552 73 T N 1.807 116.434 114.554 0.121 0.000 2.824 73 T HA 0.682 5.076 4.350 0.073 0.000 0.282 73 T C -0.325 174.414 174.700 0.065 0.000 0.993 73 T CA -0.623 61.547 62.100 0.117 0.000 0.967 73 T CB 1.423 70.394 68.868 0.173 0.000 0.960 73 T HN 0.934 nan 8.240 nan 0.000 0.441 74 T N -0.511 114.082 114.554 0.066 0.000 2.908 74 T HA 0.849 5.243 4.350 0.073 0.000 0.290 74 T C -0.826 173.916 174.700 0.069 0.000 1.034 74 T CA -0.909 61.223 62.100 0.053 0.000 1.010 74 T CB 1.883 70.779 68.868 0.046 0.000 1.068 74 T HN 0.488 nan 8.240 nan 0.000 0.481 75 V N 0.573 120.531 119.914 0.073 0.000 3.012 75 V HA 0.789 4.953 4.120 0.073 0.000 0.307 75 V C -1.200 174.961 176.094 0.113 0.000 1.166 75 V CA -0.286 62.073 62.300 0.098 0.000 0.974 75 V CB 2.426 34.313 31.823 0.106 0.000 1.040 75 V HN 1.233 nan 8.190 nan 0.000 0.428 76 S N 3.876 119.657 115.700 0.136 0.000 2.595 76 S HA 0.832 5.345 4.470 0.073 0.000 0.281 76 S C -2.076 172.675 174.600 0.252 0.000 1.117 76 S CA -0.442 57.852 58.200 0.157 0.000 0.873 76 S CB 1.962 65.221 63.200 0.098 0.000 1.108 76 S HN 0.883 nan 8.310 nan 0.000 0.477 77 Y N 1.294 121.641 120.300 0.078 0.000 2.399 77 Y HA 0.326 4.920 4.550 0.072 0.000 0.327 77 Y C -1.773 174.175 175.900 0.081 0.000 1.111 77 Y CA -1.075 57.069 58.100 0.075 0.000 1.047 77 Y CB 1.006 39.516 38.460 0.084 0.000 1.259 77 Y HN 0.541 nan 8.280 nan 0.000 0.434 78 D N 4.848 124.930 120.400 -0.529 0.000 2.358 78 D HA 0.403 5.086 4.640 0.073 0.000 0.258 78 D C -0.893 175.007 176.300 -0.667 0.000 1.223 78 D CA 0.810 54.537 54.000 -0.456 0.000 0.886 78 D CB 1.465 42.074 40.800 -0.318 0.000 1.120 78 D HN 0.378 nan 8.370 nan 0.000 0.482 79 V N 2.530 122.295 119.914 -0.248 0.000 2.950 79 V HA 0.169 4.332 4.120 0.073 0.000 0.295 79 V C -1.822 174.308 176.094 0.060 0.000 1.297 79 V CA -0.883 61.347 62.300 -0.117 0.000 0.962 79 V CB 2.567 34.414 31.823 0.040 0.000 1.081 79 V HN 0.356 nan 8.190 nan 0.000 0.432 80 D N 5.436 125.843 120.400 0.011 0.000 2.428 80 D HA 0.329 5.013 4.640 0.073 0.000 0.221 80 D C 1.126 177.408 176.300 -0.030 0.000 1.123 80 D CA -0.175 53.836 54.000 0.018 0.000 0.869 80 D CB 1.286 42.042 40.800 -0.073 0.000 1.032 80 D HN 0.574 nan 8.370 nan 0.000 0.506 81 L N 2.539 123.734 121.223 -0.046 0.000 2.265 81 L HA -0.154 4.230 4.340 0.073 0.000 0.215 81 L C 2.359 179.147 176.870 -0.136 0.000 1.117 81 L CA 1.442 56.190 54.840 -0.153 0.000 0.782 81 L CB -0.558 41.273 42.059 -0.379 0.000 0.914 81 L HN 0.484 nan 8.230 nan 0.000 0.441 82 T N -4.401 109.987 114.554 -0.276 0.000 3.035 82 T HA -0.121 4.273 4.350 0.073 0.000 0.268 82 T C 1.288 175.843 174.700 -0.242 0.000 1.109 82 T CA 1.148 62.980 62.100 -0.447 0.000 1.119 82 T CB -0.508 67.491 68.868 -1.448 0.000 0.900 82 T HN 0.437 nan 8.240 nan 0.000 0.503 83 N N 0.091 118.695 118.700 -0.159 0.000 2.398 83 N HA 0.207 4.991 4.740 0.073 0.000 0.188 83 N C 1.018 176.519 175.510 -0.014 0.000 1.122 83 N CA 0.020 53.030 53.050 -0.067 0.000 0.866 83 N CB 0.435 38.890 38.487 -0.053 0.000 0.970 83 N HN 0.230 nan 8.380 nan 0.000 0.462 84 V N 0.206 120.114 119.914 -0.010 0.000 2.996 84 V HA 0.201 4.365 4.120 0.073 0.000 0.235 84 V C 0.462 176.583 176.094 0.044 0.000 1.205 84 V CA 0.359 62.675 62.300 0.028 0.000 1.225 84 V CB 0.471 32.318 31.823 0.039 0.000 0.995 84 V HN 0.073 nan 8.190 nan 0.000 0.484 85 L N 2.192 123.438 121.223 0.039 0.000 2.375 85 L HA 0.440 4.823 4.340 0.073 0.000 0.268 85 L C -2.139 174.789 176.870 0.096 0.000 1.058 85 L CA -1.734 53.145 54.840 0.065 0.000 0.803 85 L CB 1.147 43.241 42.059 0.058 0.000 1.212 85 L HN 0.140 nan 8.230 nan 0.000 0.451 86 P HA -0.003 nan 4.420 nan 0.000 0.272 86 P C -0.076 177.347 177.300 0.205 0.000 1.240 86 P CA -0.337 62.861 63.100 0.164 0.000 0.791 86 P CB 0.516 32.315 31.700 0.166 0.000 0.978 87 E N 0.029 120.380 120.200 0.252 0.000 2.204 87 E HA -0.119 4.275 4.350 0.073 0.000 0.194 87 E C -0.429 176.247 176.600 0.128 0.000 0.989 87 E CA 0.539 57.079 56.400 0.233 0.000 0.824 87 E CB -0.096 29.756 29.700 0.254 0.000 0.756 87 E HN 0.384 nan 8.360 nan 0.000 0.477 88 W N 0.880 122.306 121.300 0.211 0.000 2.606 88 W HA 0.452 5.154 4.660 0.070 0.000 0.332 88 W C -0.445 176.134 176.519 0.100 0.000 1.052 88 W CA -0.769 56.667 57.345 0.151 0.000 1.223 88 W CB 1.890 31.375 29.460 0.042 0.000 1.383 88 W HN -0.075 nan 8.180 nan 0.000 0.524 89 V N 0.039 120.146 119.914 0.322 0.000 3.182 89 V HA 0.679 4.842 4.120 0.073 0.000 0.308 89 V C -0.756 175.407 176.094 0.115 0.000 1.240 89 V CA -1.863 60.533 62.300 0.161 0.000 1.063 89 V CB 2.069 33.933 31.823 0.068 0.000 1.076 89 V HN 0.567 nan 8.190 nan 0.000 0.446 90 R N 0.337 120.837 120.500 -0.000 0.000 2.664 90 R HA 0.834 5.218 4.340 0.073 0.000 0.286 90 R C -0.880 175.269 176.300 -0.253 0.000 0.967 90 R CA -0.587 55.468 56.100 -0.076 0.000 0.933 90 R CB 2.188 32.433 30.300 -0.091 0.000 1.146 90 R HN 0.959 nan 8.270 nan 0.000 0.468 91 V N -0.980 118.769 119.914 -0.276 0.000 2.732 91 V HA 0.996 5.160 4.120 0.073 0.000 0.310 91 V C 0.147 176.034 176.094 -0.345 0.000 1.053 91 V CA -0.442 61.577 62.300 -0.468 0.000 0.957 91 V CB 1.625 33.159 31.823 -0.481 0.000 1.018 91 V HN 0.914 nan 8.190 nan 0.000 0.452 92 G N 1.864 110.169 108.800 -0.824 0.000 2.606 92 G HA2 0.647 4.650 3.960 0.073 0.000 0.300 92 G HA3 0.647 4.650 3.960 0.073 0.000 0.300 92 G C -1.871 172.589 174.900 -0.733 0.000 1.360 92 G CA -1.016 43.693 45.100 -0.651 0.000 0.783 92 G HN 0.850 nan 8.290 nan 0.000 0.484 93 L N 0.722 121.671 121.223 -0.457 0.000 2.370 93 L HA 0.780 5.164 4.340 0.073 0.000 0.266 93 L C 0.178 177.045 176.870 -0.005 0.000 1.002 93 L CA -0.923 53.684 54.840 -0.388 0.000 0.818 93 L CB 2.334 43.894 42.059 -0.832 0.000 1.325 93 L HN 0.811 nan 8.230 nan 0.000 0.418 94 S N 1.232 116.899 115.700 -0.056 0.000 2.627 94 S HA 0.992 5.506 4.470 0.073 0.000 0.283 94 S C -0.929 173.566 174.600 -0.175 0.000 1.127 94 S CA -0.437 57.681 58.200 -0.137 0.000 0.863 94 S CB 2.711 65.698 63.200 -0.356 0.000 1.121 94 S HN 0.944 nan 8.310 nan 0.000 0.479 95 A N 0.786 123.515 122.820 -0.152 0.000 2.601 95 A HA 0.934 5.298 4.320 0.073 0.000 0.291 95 A C -0.486 177.044 177.584 -0.090 0.000 1.075 95 A CA -0.398 51.572 52.037 -0.111 0.000 0.671 95 A CB 1.083 20.027 19.000 -0.093 0.000 1.277 95 A HN 1.916 nan 8.150 nan 0.000 0.417 96 T N -1.480 113.041 114.554 -0.055 0.000 2.868 96 T HA 0.850 5.243 4.350 0.073 0.000 0.306 96 T C -0.187 174.501 174.700 -0.020 0.000 1.224 96 T CA 0.010 62.082 62.100 -0.046 0.000 1.012 96 T CB 1.384 70.224 68.868 -0.047 0.000 1.221 96 T HN 1.784 nan 8.240 nan 0.000 0.499 97 T N -1.730 112.807 114.554 -0.029 0.000 2.910 97 T HA 0.926 5.319 4.350 0.073 0.000 0.287 97 T C 0.484 175.147 174.700 -0.060 0.000 1.050 97 T CA -0.200 61.885 62.100 -0.025 0.000 1.011 97 T CB 1.653 70.510 68.868 -0.018 0.000 1.195 97 T HN 1.185 nan 8.240 nan 0.000 0.540 98 G N -0.448 108.293 108.800 -0.098 0.000 3.433 98 G HA2 0.424 4.427 3.960 0.073 0.000 0.173 98 G HA3 0.424 4.427 3.960 0.073 0.000 0.173 98 G C 0.407 175.178 174.900 -0.215 0.000 1.196 98 G CA 0.021 45.030 45.100 -0.151 0.000 1.062 98 G HN 0.825 nan 8.290 nan 0.000 0.699 99 L N -0.399 120.607 121.223 -0.362 0.000 2.109 99 L HA 0.390 4.774 4.340 0.073 0.000 0.207 99 L C 0.470 176.959 176.870 -0.634 0.000 1.086 99 L CA 0.873 55.395 54.840 -0.531 0.000 0.760 99 L CB -0.589 41.025 42.059 -0.741 0.000 0.910 99 L HN 0.334 nan 8.230 nan 0.000 0.437 100 Y N 0.638 120.817 120.300 -0.201 0.000 2.519 100 Y HA 0.575 5.168 4.550 0.072 0.000 0.324 100 Y C 0.294 176.137 175.900 -0.096 0.000 1.214 100 Y CA -1.168 56.850 58.100 -0.137 0.000 1.260 100 Y CB 0.661 39.030 38.460 -0.151 0.000 1.311 100 Y HN 0.010 nan 8.280 nan 0.000 0.505 101 K N -0.025 120.456 120.400 0.135 0.000 2.469 101 K HA 0.785 5.148 4.320 0.073 0.000 0.268 101 K C -1.668 174.980 176.600 0.079 0.000 1.027 101 K CA -1.030 55.297 56.287 0.066 0.000 0.893 101 K CB 3.350 35.873 32.500 0.037 0.000 1.460 101 K HN 0.815 nan 8.250 nan 0.000 0.449 102 E N -0.403 119.836 120.200 0.066 0.000 2.403 102 E HA 0.165 4.559 4.350 0.073 0.000 0.280 102 E C -1.286 175.357 176.600 0.071 0.000 1.101 102 E CA -1.013 55.435 56.400 0.079 0.000 0.856 102 E CB 1.171 30.934 29.700 0.105 0.000 1.303 102 E HN 0.709 nan 8.360 nan 0.000 0.441 103 T N -0.144 114.461 114.554 0.085 0.000 2.904 103 T HA 0.386 4.780 4.350 0.073 0.000 0.290 103 T C 0.065 174.828 174.700 0.105 0.000 1.018 103 T CA -0.778 61.370 62.100 0.080 0.000 1.075 103 T CB 0.467 69.388 68.868 0.088 0.000 0.986 103 T HN 0.451 nan 8.240 nan 0.000 0.523 104 N N 1.800 120.544 118.700 0.074 0.000 2.813 104 N HA 0.205 4.988 4.740 0.073 0.000 0.282 104 N C -0.951 174.597 175.510 0.062 0.000 1.748 104 N CA -0.302 52.793 53.050 0.074 0.000 0.860 104 N CB 1.274 39.767 38.487 0.010 0.000 1.204 104 N HN 0.638 nan 8.380 nan 0.000 0.490 105 T N 1.479 116.111 114.554 0.130 0.000 2.771 105 T HA 0.385 4.779 4.350 0.073 0.000 0.291 105 T C 0.605 175.408 174.700 0.172 0.000 0.954 105 T CA -0.203 61.962 62.100 0.108 0.000 1.045 105 T CB 1.297 70.240 68.868 0.126 0.000 0.917 105 T HN 0.075 nan 8.240 nan 0.000 0.484 106 I N 4.513 125.138 120.570 0.092 0.000 2.339 106 I HA 0.246 4.459 4.170 0.073 0.000 0.290 106 I C 1.008 177.317 176.117 0.320 0.000 0.994 106 I CA -0.497 60.921 61.300 0.197 0.000 1.191 106 I CB 1.382 39.379 38.000 -0.005 0.000 1.343 106 I HN 0.649 nan 8.210 nan 0.000 0.458 107 L N 4.098 125.562 121.223 0.401 0.000 2.354 107 L HA 0.092 4.476 4.340 0.073 0.000 0.212 107 L C 0.660 177.833 176.870 0.505 0.000 1.091 107 L CA 0.549 55.628 54.840 0.399 0.000 0.828 107 L CB -0.038 42.174 42.059 0.256 0.000 0.973 107 L HN 0.762 nan 8.230 nan 0.000 0.461 108 S N -2.300 113.742 115.700 0.570 0.000 2.565 108 S HA 0.536 5.049 4.470 0.073 0.000 0.269 108 S C -2.041 173.009 174.600 0.750 0.000 1.153 108 S CA -0.735 57.776 58.200 0.518 0.000 0.835 108 S CB 2.506 65.890 63.200 0.308 0.000 1.122 108 S HN 0.164 nan 8.310 nan 0.000 0.462 109 W N 1.988 123.573 121.300 0.475 0.000 3.800 109 W HA 0.658 5.351 4.660 0.055 0.000 0.299 109 W C -1.476 175.240 176.519 0.329 0.000 1.231 109 W CA -0.151 57.517 57.345 0.538 0.000 1.232 109 W CB 1.211 31.150 29.460 0.798 0.000 1.291 109 W HN 1.357 nan 8.180 nan 0.000 0.514 110 S N 4.021 119.813 115.700 0.153 0.000 2.627 110 S HA 0.919 5.433 4.470 0.073 0.000 0.283 110 S C -1.571 172.698 174.600 -0.553 0.000 1.127 110 S CA -0.725 57.235 58.200 -0.399 0.000 0.863 110 S CB 2.971 66.089 63.200 -0.137 0.000 1.121 110 S HN 0.892 nan 8.310 nan 0.000 0.479 111 F N 0.025 119.282 119.950 -1.155 0.000 2.672 111 F HA 0.635 5.203 4.527 0.069 0.000 0.311 111 F C -1.616 173.794 175.800 -0.649 0.000 1.113 111 F CA 0.040 57.472 58.000 -0.945 0.000 0.996 111 F CB 1.785 39.836 39.000 -1.582 0.000 1.286 111 F HN 0.792 nan 8.300 nan 0.000 0.441 112 T N 3.524 117.416 114.554 -1.103 0.000 2.916 112 T HA 0.579 4.973 4.350 0.073 0.000 0.298 112 T C -1.436 172.755 174.700 -0.849 0.000 1.031 112 T CA -0.777 60.937 62.100 -0.643 0.000 0.993 112 T CB 1.685 70.397 68.868 -0.260 0.000 1.045 112 T HN 0.641 nan 8.240 nan 0.000 0.454 113 S N 2.178 117.622 115.700 -0.427 0.000 2.542 113 S HA 0.763 5.277 4.470 0.073 0.000 0.293 113 S C -1.314 173.285 174.600 -0.001 0.000 1.089 113 S CA -0.782 57.352 58.200 -0.110 0.000 0.961 113 S CB 0.911 64.237 63.200 0.209 0.000 1.062 113 S HN 0.594 nan 8.310 nan 0.000 0.483 114 K N 2.543 122.961 120.400 0.030 0.000 2.426 114 K HA 0.600 4.964 4.320 0.073 0.000 0.251 114 K C -1.452 175.162 176.600 0.024 0.000 0.941 114 K CA -0.717 55.577 56.287 0.012 0.000 0.808 114 K CB 1.894 34.381 32.500 -0.021 0.000 1.265 114 K HN 0.506 nan 8.250 nan 0.000 0.432 115 L N 3.217 124.429 121.223 -0.020 0.000 2.372 115 L HA 0.433 4.816 4.340 0.073 0.000 0.273 115 L C -0.564 176.258 176.870 -0.081 0.000 0.989 115 L CA -0.668 54.129 54.840 -0.072 0.000 0.841 115 L CB 1.443 43.399 42.059 -0.172 0.000 1.225 115 L HN 0.501 nan 8.230 nan 0.000 0.414 116 K N 1.472 121.831 120.400 -0.068 0.000 2.211 116 K HA 0.784 5.148 4.320 0.073 0.000 0.237 116 K C -0.453 176.103 176.600 -0.074 0.000 1.002 116 K CA -0.657 55.595 56.287 -0.057 0.000 0.885 116 K CB 2.603 35.079 32.500 -0.040 0.000 1.136 116 K HN 0.403 nan 8.250 nan 0.000 0.448 124 N N 1.277 119.974 118.700 -0.005 0.000 2.345 124 N HA 0.422 5.205 4.740 0.073 0.000 0.243 124 N C -0.010 175.522 175.510 0.037 0.000 1.246 124 N CA 1.212 54.283 53.050 0.035 0.000 0.863 124 N CB 0.563 39.081 38.487 0.053 0.000 1.096 124 N HN 0.977 nan 8.380 nan 0.000 0.446 125 A N 2.181 125.039 122.820 0.064 0.000 2.539 125 A HA 0.695 5.059 4.320 0.073 0.000 0.296 125 A C -1.734 175.919 177.584 0.115 0.000 1.073 125 A CA -0.685 51.390 52.037 0.063 0.000 0.700 125 A CB 1.338 20.354 19.000 0.027 0.000 1.296 125 A HN 0.702 nan 8.150 nan 0.000 0.405 126 L N 1.336 122.638 121.223 0.131 0.000 2.436 126 L HA 0.804 5.188 4.340 0.073 0.000 0.268 126 L C -1.205 175.744 176.870 0.131 0.000 0.974 126 L CA -0.077 54.879 54.840 0.193 0.000 0.826 126 L CB 2.047 44.294 42.059 0.315 0.000 1.291 126 L HN 0.974 nan 8.230 nan 0.000 0.406 127 H N 4.090 123.147 119.070 -0.022 0.000 2.865 127 H HA 0.745 5.347 4.556 0.077 0.000 0.362 127 H C -1.772 173.443 175.328 -0.188 0.000 1.114 127 H CA -0.644 55.290 56.048 -0.191 0.000 1.208 127 H CB 1.396 31.050 29.762 -0.181 0.000 1.727 127 H HN 0.513 nan 8.280 nan 0.000 0.534 128 F N 1.374 120.605 119.950 -1.198 0.000 2.629 128 F HA 0.784 5.353 4.527 0.069 0.000 0.316 128 F C -1.094 173.842 175.800 -1.440 0.000 1.081 128 F CA -1.063 56.160 58.000 -1.295 0.000 0.954 128 F CB 1.808 39.974 39.000 -1.390 0.000 1.337 128 F HN 0.535 nan 8.300 nan 0.000 0.474 129 S N 1.169 116.288 115.700 -0.969 0.000 2.566 129 S HA 0.742 5.255 4.470 0.073 0.000 0.273 129 S C -1.960 172.179 174.600 -0.768 0.000 1.157 129 S CA -0.548 57.241 58.200 -0.684 0.000 0.938 129 S CB 0.575 63.596 63.200 -0.299 0.000 1.087 129 S HN 0.581 nan 8.310 nan 0.000 0.474 130 F N 4.560 124.474 119.950 -0.060 0.000 2.493 130 F HA 0.454 5.005 4.527 0.041 0.000 0.329 130 F C 1.296 176.986 175.800 -0.182 0.000 1.126 130 F CA -0.942 56.910 58.000 -0.246 0.000 0.937 130 F CB 1.677 40.258 39.000 -0.698 0.000 1.146 130 F HN 0.701 nan 8.300 nan 0.000 0.442 131 N N 2.423 121.136 118.700 0.022 0.000 2.205 131 N HA 0.041 4.825 4.740 0.073 0.000 0.201 131 N C -0.523 175.007 175.510 0.032 0.000 1.128 131 N CA 0.033 53.117 53.050 0.057 0.000 0.867 131 N CB 0.929 39.452 38.487 0.060 0.000 0.996 131 N HN 0.887 nan 8.380 nan 0.000 0.503 132 Q N -0.795 118.952 119.800 -0.087 0.000 2.647 132 Q HA 0.410 4.794 4.340 0.073 0.000 0.283 132 Q C -2.013 173.840 176.000 -0.246 0.000 0.943 132 Q CA -0.845 54.935 55.803 -0.039 0.000 0.813 132 Q CB 0.729 29.506 28.738 0.065 0.000 1.477 132 Q HN -0.062 nan 8.270 nan 0.000 0.393 133 F N 0.855 120.862 119.950 0.096 0.000 2.482 133 F HA 0.491 5.074 4.527 0.092 0.000 0.331 133 F C 0.805 176.612 175.800 0.011 0.000 1.115 133 F CA -0.554 57.448 58.000 0.003 0.000 0.955 133 F CB 2.290 41.261 39.000 -0.048 0.000 1.136 133 F HN 0.686 nan 8.300 nan 0.000 0.452 134 T N 0.686 115.325 114.554 0.141 0.000 2.748 134 T HA 0.033 4.427 4.350 0.073 0.000 0.304 134 T C 1.149 175.904 174.700 0.091 0.000 1.041 134 T CA -0.049 62.111 62.100 0.099 0.000 1.033 134 T CB 1.112 70.019 68.868 0.065 0.000 0.995 134 T HN 0.714 nan 8.240 nan 0.000 0.536 135 Q N 1.007 120.844 119.800 0.063 0.000 2.167 135 Q HA 0.085 4.469 4.340 0.073 0.000 0.202 135 Q C 0.411 176.429 176.000 0.029 0.000 0.970 135 Q CA 1.302 57.132 55.803 0.044 0.000 0.855 135 Q CB -0.041 28.717 28.738 0.033 0.000 0.911 135 Q HN 0.631 nan 8.270 nan 0.000 0.438 136 N N 0.398 119.114 118.700 0.027 0.000 2.851 136 N HA 0.219 5.002 4.740 0.073 0.000 0.248 136 N C -2.834 172.683 175.510 0.011 0.000 1.221 136 N CA -2.105 50.953 53.050 0.013 0.000 0.847 136 N CB 1.284 39.774 38.487 0.005 0.000 1.150 136 N HN -0.098 nan 8.380 nan 0.000 0.507 137 P HA 0.233 nan 4.420 nan 0.000 0.274 137 P C -0.034 177.259 177.300 -0.013 0.000 1.504 137 P CA -0.206 62.897 63.100 0.005 0.000 1.011 137 P CB 0.800 32.506 31.700 0.010 0.000 1.366 138 K N 1.471 121.853 120.400 -0.030 0.000 2.442 138 K HA -0.090 4.274 4.320 0.073 0.000 0.198 138 K C 0.601 177.120 176.600 -0.134 0.000 1.042 138 K CA 1.120 57.360 56.287 -0.078 0.000 0.958 138 K CB 0.011 32.442 32.500 -0.115 0.000 0.766 138 K HN 0.463 nan 8.250 nan 0.000 0.474 139 D N 0.028 120.375 120.400 -0.088 0.000 2.342 139 D HA 0.036 4.719 4.640 0.073 0.000 0.221 139 D C 0.170 176.400 176.300 -0.116 0.000 1.101 139 D CA 0.013 53.921 54.000 -0.154 0.000 0.837 139 D CB -0.010 40.754 40.800 -0.061 0.000 0.938 139 D HN 0.029 nan 8.370 nan 0.000 0.508 140 L N 0.314 121.530 121.223 -0.011 0.000 2.334 140 L HA 0.485 4.868 4.340 0.073 0.000 0.273 140 L C -0.109 176.780 176.870 0.032 0.000 1.013 140 L CA -1.161 53.683 54.840 0.006 0.000 0.816 140 L CB 2.450 44.514 42.059 0.009 0.000 1.278 140 L HN -0.212 nan 8.230 nan 0.000 0.431 141 I N 3.835 124.389 120.570 -0.026 0.000 2.291 141 I HA 0.255 4.469 4.170 0.073 0.000 0.290 141 I C -0.387 175.708 176.117 -0.037 0.000 1.050 141 I CA -0.253 61.013 61.300 -0.057 0.000 1.245 141 I CB 0.776 38.683 38.000 -0.155 0.000 1.405 141 I HN 0.305 nan 8.210 nan 0.000 0.478 142 L N 7.327 128.530 121.223 -0.033 0.000 2.290 142 L HA 0.397 4.781 4.340 0.073 0.000 0.284 142 L C -0.054 176.789 176.870 -0.046 0.000 1.078 142 L CA -0.312 54.501 54.840 -0.044 0.000 0.815 142 L CB 0.590 42.619 42.059 -0.050 0.000 1.162 142 L HN 0.580 nan 8.230 nan 0.000 0.435 143 Q N 1.762 121.532 119.800 -0.049 0.000 2.345 143 Q HA 0.631 5.015 4.340 0.073 0.000 0.268 143 Q C 0.520 176.483 176.000 -0.060 0.000 1.054 143 Q CA -0.210 55.562 55.803 -0.052 0.000 0.835 143 Q CB 2.446 31.156 28.738 -0.047 0.000 1.339 143 Q HN 0.815 nan 8.270 nan 0.000 0.447 144 G N 2.071 110.835 108.800 -0.059 0.000 2.550 144 G HA2 -0.317 3.687 3.960 0.073 0.000 0.277 144 G HA3 -0.317 3.687 3.960 0.073 0.000 0.277 144 G C -0.045 174.821 174.900 -0.057 0.000 1.190 144 G CA 0.304 45.367 45.100 -0.062 0.000 0.971 144 G HN 0.740 nan 8.290 nan 0.000 0.559 145 D N 1.830 122.194 120.400 -0.060 0.000 2.349 145 D HA 0.409 5.093 4.640 0.073 0.000 0.224 145 D C 1.494 177.758 176.300 -0.060 0.000 1.029 145 D CA 1.031 54.998 54.000 -0.054 0.000 0.879 145 D CB -0.321 40.448 40.800 -0.052 0.000 0.906 145 D HN 0.883 nan 8.370 nan 0.000 0.528 146 A N 0.863 123.639 122.820 -0.072 0.000 2.477 146 A HA 0.459 4.823 4.320 0.073 0.000 0.246 146 A C 0.838 178.372 177.584 -0.083 0.000 1.078 146 A CA 0.078 52.061 52.037 -0.091 0.000 0.770 146 A CB 0.142 19.077 19.000 -0.110 0.000 1.011 146 A HN 0.185 nan 8.150 nan 0.000 0.494 147 T N -1.077 113.422 114.554 -0.091 0.000 2.787 147 T HA 0.776 5.170 4.350 0.073 0.000 0.297 147 T C -0.246 174.398 174.700 -0.094 0.000 1.221 147 T CA -0.085 61.971 62.100 -0.074 0.000 1.006 147 T CB 1.281 70.122 68.868 -0.046 0.000 1.328 147 T HN 1.191 nan 8.240 nan 0.000 0.509 148 T N -0.593 113.924 114.554 -0.061 0.000 2.918 148 T HA 0.749 5.143 4.350 0.073 0.000 0.286 148 T C -0.855 173.847 174.700 0.002 0.000 1.026 148 T CA -0.718 61.358 62.100 -0.040 0.000 1.031 148 T CB 1.400 70.276 68.868 0.014 0.000 1.046 148 T HN 0.929 nan 8.240 nan 0.000 0.479 149 D N -0.354 120.062 120.400 0.027 0.000 2.592 149 D HA 0.354 5.038 4.640 0.073 0.000 0.259 149 D C 1.349 177.680 176.300 0.051 0.000 1.144 149 D CA -0.515 53.504 54.000 0.032 0.000 1.080 149 D CB 0.588 41.406 40.800 0.030 0.000 1.225 149 D HN 0.493 nan 8.370 nan 0.000 0.619 150 S N -1.391 114.335 115.700 0.044 0.000 2.515 150 S HA -0.110 4.403 4.470 0.073 0.000 0.231 150 S C 0.716 175.353 174.600 0.061 0.000 0.987 150 S CA 0.510 58.738 58.200 0.047 0.000 0.936 150 S CB -0.350 62.872 63.200 0.037 0.000 0.766 150 S HN 0.437 nan 8.310 nan 0.000 0.528 151 D N 1.470 121.912 120.400 0.071 0.000 2.349 151 D HA 0.196 4.880 4.640 0.073 0.000 0.224 151 D C 1.420 177.790 176.300 0.116 0.000 1.029 151 D CA 0.853 54.904 54.000 0.085 0.000 0.879 151 D CB -0.015 40.837 40.800 0.086 0.000 0.906 151 D HN 0.627 nan 8.370 nan 0.000 0.528 152 G N 1.185 110.064 108.800 0.131 0.000 2.137 152 G HA2 -0.241 3.763 3.960 0.073 0.000 0.237 152 G HA3 -0.241 3.763 3.960 0.073 0.000 0.237 152 G C 0.146 175.236 174.900 0.317 0.000 1.002 152 G CA -0.340 44.877 45.100 0.196 0.000 0.702 152 G HN 0.178 nan 8.290 nan 0.000 0.515 153 N N -0.471 118.364 118.700 0.225 0.000 2.492 153 N HA 0.633 5.417 4.740 0.073 0.000 0.289 153 N C -0.311 175.212 175.510 0.022 0.000 1.133 153 N CA -0.598 52.585 53.050 0.221 0.000 0.961 153 N CB 1.784 40.363 38.487 0.154 0.000 1.186 153 N HN 0.331 nan 8.380 nan 0.000 0.493 154 L N 1.289 122.383 121.223 -0.216 0.000 2.272 154 L HA 0.352 4.736 4.340 0.073 0.000 0.289 154 L C -0.453 176.282 176.870 -0.226 0.000 1.032 154 L CA -0.196 54.367 54.840 -0.462 0.000 0.810 154 L CB 0.612 41.968 42.059 -1.171 0.000 1.205 154 L HN 0.297 nan 8.230 nan 0.000 0.422 155 E N 6.192 126.304 120.200 -0.147 0.000 2.035 155 E HA 0.181 4.575 4.350 0.073 0.000 0.271 155 E C 0.777 177.315 176.600 -0.104 0.000 0.953 155 E CA -0.110 56.241 56.400 -0.081 0.000 0.777 155 E CB 1.420 31.095 29.700 -0.041 0.000 1.104 155 E HN 0.782 nan 8.360 nan 0.000 0.408 156 L N 1.337 122.493 121.223 -0.111 0.000 2.156 156 L HA -0.081 4.303 4.340 0.073 0.000 0.208 156 L C 1.331 178.148 176.870 -0.088 0.000 1.095 156 L CA 1.096 55.861 54.840 -0.126 0.000 0.770 156 L CB -0.177 41.794 42.059 -0.146 0.000 0.914 156 L HN 0.370 nan 8.230 nan 0.000 0.439 157 T N -3.215 111.303 114.554 -0.060 0.000 2.942 157 T HA 0.363 4.757 4.350 0.073 0.000 0.289 157 T C -0.367 174.314 174.700 -0.031 0.000 1.044 157 T CA -0.973 61.100 62.100 -0.045 0.000 1.023 157 T CB 2.303 71.151 68.868 -0.032 0.000 1.123 157 T HN -0.189 nan 8.240 nan 0.000 0.512 158 K N 1.146 121.529 120.400 -0.029 0.000 2.451 158 K HA 0.398 4.762 4.320 0.073 0.000 0.280 158 K C -0.290 176.304 176.600 -0.010 0.000 1.020 158 K CA -0.275 55.999 56.287 -0.022 0.000 1.008 158 K CB -0.181 32.305 32.500 -0.023 0.000 0.917 158 K HN 0.658 nan 8.250 nan 0.000 0.478 159 V N 1.341 121.252 119.914 -0.005 0.000 2.823 159 V HA 0.579 4.743 4.120 0.073 0.000 0.312 159 V C -0.009 176.087 176.094 0.003 0.000 1.072 159 V CA -0.850 61.453 62.300 0.005 0.000 0.937 159 V CB 1.477 33.308 31.823 0.013 0.000 1.013 159 V HN 0.882 nan 8.190 nan 0.000 0.430 160 S N 2.424 118.127 115.700 0.006 0.000 2.606 160 S HA 0.119 4.633 4.470 0.073 0.000 0.257 160 S C 1.550 176.154 174.600 0.008 0.000 1.327 160 S CA 0.312 58.515 58.200 0.005 0.000 0.984 160 S CB 0.757 63.961 63.200 0.006 0.000 0.941 160 S HN 2.006 nan 8.310 nan 0.000 0.576 161 S N 0.538 116.242 115.700 0.007 0.000 2.419 161 S HA -0.119 4.394 4.470 0.073 0.000 0.235 161 S C 1.455 176.063 174.600 0.013 0.000 1.019 161 S CA 0.918 59.123 58.200 0.009 0.000 0.982 161 S CB -1.208 61.996 63.200 0.008 0.000 0.789 161 S HN 1.081 nan 8.310 nan 0.000 0.490 162 S N 0.357 116.065 115.700 0.013 0.000 2.685 162 S HA 0.551 5.065 4.470 0.073 0.000 0.240 162 S C 1.365 175.977 174.600 0.020 0.000 0.967 162 S CA -0.034 58.175 58.200 0.016 0.000 1.009 162 S CB -0.493 62.716 63.200 0.014 0.000 0.776 162 S HN 1.232 nan 8.310 nan 0.000 0.467 163 G N 1.064 109.876 108.800 0.021 0.000 2.175 163 G HA2 -0.310 3.693 3.960 0.073 0.000 0.265 163 G HA3 -0.310 3.693 3.960 0.073 0.000 0.265 163 G C 0.171 175.086 174.900 0.027 0.000 0.979 163 G CA 0.354 45.470 45.100 0.026 0.000 0.663 163 G HN 0.787 nan 8.290 nan 0.000 0.533 164 S N 2.205 117.918 115.700 0.021 0.000 2.505 164 S HA 0.535 5.049 4.470 0.073 0.000 0.276 164 S C -1.609 173.003 174.600 0.020 0.000 1.274 164 S CA -0.769 57.444 58.200 0.021 0.000 1.053 164 S CB 1.150 64.360 63.200 0.017 0.000 0.919 164 S HN 0.332 nan 8.310 nan 0.000 0.490 165 P HA 0.227 nan 4.420 nan 0.000 0.279 165 P C -1.046 176.263 177.300 0.014 0.000 1.239 165 P CA -0.580 62.533 63.100 0.022 0.000 0.789 165 P CB 0.724 32.444 31.700 0.034 0.000 0.933 166 Q N 1.066 120.868 119.800 0.003 0.000 2.226 166 Q HA 0.493 4.877 4.340 0.073 0.000 0.256 166 Q C 0.836 176.827 176.000 -0.014 0.000 0.962 166 Q CA -0.457 55.342 55.803 -0.007 0.000 0.887 166 Q CB 1.431 30.161 28.738 -0.013 0.000 1.282 166 Q HN 0.561 nan 8.270 nan 0.000 0.449 167 G N -0.018 108.767 108.800 -0.026 0.000 2.651 167 G HA2 0.259 4.262 3.960 0.073 0.000 0.260 167 G HA3 0.259 4.262 3.960 0.073 0.000 0.260 167 G C -0.180 174.687 174.900 -0.055 0.000 1.216 167 G CA -0.172 44.899 45.100 -0.048 0.000 0.913 167 G HN 0.666 nan 8.290 nan 0.000 0.535 168 S N -1.815 113.842 115.700 -0.071 0.000 3.581 168 S HA -0.178 4.336 4.470 0.073 0.000 0.354 168 S C 0.453 175.019 174.600 -0.056 0.000 1.059 168 S CA 1.009 59.168 58.200 -0.068 0.000 1.060 168 S CB -1.522 61.638 63.200 -0.067 0.000 0.908 168 S HN 1.050 nan 8.310 nan 0.000 0.475 169 S N -0.333 115.336 115.700 -0.052 0.000 2.578 169 S HA 0.833 5.347 4.470 0.073 0.000 0.301 169 S C -0.526 174.040 174.600 -0.057 0.000 1.091 169 S CA -0.138 58.032 58.200 -0.049 0.000 1.032 169 S CB 2.038 65.214 63.200 -0.040 0.000 1.064 169 S HN 0.874 nan 8.310 nan 0.000 0.508 170 V N 2.811 122.686 119.914 -0.064 0.000 2.932 170 V HA 0.946 5.110 4.120 0.073 0.000 0.307 170 V C -0.285 175.759 176.094 -0.084 0.000 1.147 170 V CA 0.439 62.691 62.300 -0.080 0.000 0.951 170 V CB 1.528 33.297 31.823 -0.089 0.000 1.031 170 V HN 1.185 nan 8.190 nan 0.000 0.426 171 G N 5.321 114.062 108.800 -0.099 0.000 2.673 171 G HA2 0.767 4.770 3.960 0.073 0.000 0.292 171 G HA3 0.767 4.770 3.960 0.073 0.000 0.292 171 G C -1.807 173.027 174.900 -0.109 0.000 1.450 171 G CA -0.890 44.152 45.100 -0.096 0.000 0.837 171 G HN 0.840 nan 8.290 nan 0.000 0.505 172 R N -0.884 119.564 120.500 -0.087 0.000 2.764 172 R HA 0.823 5.207 4.340 0.073 0.000 0.270 172 R C -1.235 175.036 176.300 -0.049 0.000 1.014 172 R CA -0.985 55.088 56.100 -0.045 0.000 0.904 172 R CB 2.511 32.831 30.300 0.033 0.000 1.236 172 R HN 1.012 nan 8.270 nan 0.000 0.466 173 A N 1.748 124.541 122.820 -0.044 0.000 2.402 173 A HA 0.590 4.954 4.320 0.073 0.000 0.291 173 A C -1.564 176.045 177.584 0.041 0.000 1.051 173 A CA -0.585 51.436 52.037 -0.027 0.000 0.716 173 A CB 1.087 20.040 19.000 -0.078 0.000 1.223 173 A HN 0.301 nan 8.150 nan 0.000 0.425 174 L N 1.816 123.074 121.223 0.059 0.000 2.331 174 L HA 0.592 4.976 4.340 0.073 0.000 0.275 174 L C -0.068 176.891 176.870 0.148 0.000 1.022 174 L CA -0.626 54.252 54.840 0.063 0.000 0.812 174 L CB 1.001 43.025 42.059 -0.059 0.000 1.257 174 L HN 0.699 nan 8.230 nan 0.000 0.435 175 F N 0.813 120.765 119.950 0.004 0.000 2.471 175 F HA 0.038 4.597 4.527 0.054 0.000 0.353 175 F C 1.036 176.765 175.800 -0.117 0.000 1.113 175 F CA 0.142 58.004 58.000 -0.230 0.000 1.262 175 F CB 0.504 39.098 39.000 -0.676 0.000 1.146 175 F HN 0.508 nan 8.300 nan 0.000 0.578 176 Y N 3.990 123.582 120.300 -1.179 0.000 2.224 176 Y HA 0.097 4.690 4.550 0.071 0.000 0.289 176 Y C 1.153 176.768 175.900 -0.475 0.000 1.146 176 Y CA 1.276 58.972 58.100 -0.674 0.000 1.182 176 Y CB -0.455 37.629 38.460 -0.627 0.000 0.983 176 Y HN 0.557 nan 8.280 nan 0.000 0.524 177 A N 1.313 123.906 122.820 -0.379 0.000 2.366 177 A HA 0.363 4.727 4.320 0.073 0.000 0.272 177 A C -2.422 175.281 177.584 0.198 0.000 1.135 177 A CA -1.492 50.590 52.037 0.075 0.000 0.804 177 A CB -0.340 18.840 19.000 0.300 0.000 1.064 177 A HN 0.141 nan 8.150 nan 0.000 0.499 178 P HA 0.174 nan 4.420 nan 0.000 0.267 178 P C -0.714 176.888 177.300 0.503 0.000 1.201 178 P CA 0.187 63.460 63.100 0.287 0.000 0.775 178 P CB 0.560 32.374 31.700 0.190 0.000 0.854 179 V N 2.628 122.832 119.914 0.484 0.000 2.495 179 V HA 0.209 4.373 4.120 0.073 0.000 0.298 179 V C -0.040 176.200 176.094 0.244 0.000 1.031 179 V CA -0.454 62.082 62.300 0.393 0.000 0.871 179 V CB 1.345 33.350 31.823 0.304 0.000 0.988 179 V HN 0.561 nan 8.190 nan 0.000 0.432 180 H N 4.818 123.749 119.070 -0.231 0.000 2.820 180 H HA 0.355 4.954 4.556 0.072 0.000 0.278 180 H C 0.868 176.025 175.328 -0.286 0.000 1.142 180 H CA -0.518 55.024 56.048 -0.842 0.000 1.346 180 H CB 0.940 29.977 29.762 -1.208 0.000 1.438 180 H HN 0.779 nan 8.280 nan 0.000 0.473 181 I N 1.831 122.395 120.570 -0.009 0.000 3.968 181 I HA 0.268 4.481 4.170 0.073 0.000 0.328 181 I C 0.085 176.351 176.117 0.248 0.000 1.290 181 I CA -0.227 61.167 61.300 0.155 0.000 1.163 181 I CB 0.554 38.702 38.000 0.247 0.000 1.024 181 I HN 0.378 nan 8.210 nan 0.000 0.413 182 W N 1.410 122.599 121.300 -0.186 0.000 3.074 182 W HA 0.551 5.254 4.660 0.071 0.000 0.332 182 W C -1.915 174.399 176.519 -0.341 0.000 1.253 182 W CA -0.627 56.616 57.345 -0.170 0.000 1.180 182 W CB 2.003 31.446 29.460 -0.027 0.000 1.445 182 W HN -0.102 nan 8.180 nan 0.000 0.573 183 E N 0.651 120.188 120.200 -1.105 0.000 2.372 183 E HA 0.123 4.517 4.350 0.073 0.000 0.279 183 E C 0.569 176.633 176.600 -0.893 0.000 0.946 183 E CA 0.169 56.114 56.400 -0.759 0.000 0.769 183 E CB 2.260 31.567 29.700 -0.655 0.000 1.230 183 E HN 0.400 nan 8.360 nan 0.000 0.442 184 S N 1.034 116.526 115.700 -0.347 0.000 2.488 184 S HA -0.174 4.340 4.470 0.073 0.000 0.246 184 S C 1.125 175.577 174.600 -0.246 0.000 0.992 184 S CA 1.755 59.847 58.200 -0.179 0.000 0.963 184 S CB -0.285 62.918 63.200 0.004 0.000 0.754 184 S HN 0.441 nan 8.310 nan 0.000 0.519 185 S N -0.883 114.590 115.700 -0.378 0.000 2.893 185 S HA 0.674 5.188 4.470 0.073 0.000 0.258 185 S C 0.410 174.802 174.600 -0.346 0.000 1.034 185 S CA -0.039 57.998 58.200 -0.271 0.000 1.167 185 S CB -0.074 63.038 63.200 -0.148 0.000 1.137 185 S HN 0.742 nan 8.310 nan 0.000 0.650 186 A N 1.078 123.541 122.820 -0.596 0.000 2.425 186 A HA 0.601 4.965 4.320 0.073 0.000 0.242 186 A C 1.220 178.594 177.584 -0.350 0.000 1.077 186 A CA -0.190 51.556 52.037 -0.484 0.000 0.781 186 A CB 0.287 18.942 19.000 -0.574 0.000 1.020 186 A HN 0.400 nan 8.150 nan 0.000 0.494 187 V N 1.161 120.980 119.914 -0.158 0.000 2.725 187 V HA 0.049 4.213 4.120 0.073 0.000 0.247 187 V C 0.164 176.294 176.094 0.059 0.000 1.058 187 V CA 1.558 63.835 62.300 -0.038 0.000 1.080 187 V CB -0.135 31.669 31.823 -0.032 0.000 0.713 187 V HN 0.692 nan 8.190 nan 0.000 0.465 188 V N -1.506 118.433 119.914 0.042 0.000 3.000 188 V HA 0.861 5.025 4.120 0.073 0.000 0.300 188 V C -0.757 175.422 176.094 0.143 0.000 1.251 188 V CA -0.597 61.787 62.300 0.140 0.000 0.972 188 V CB 1.360 33.206 31.823 0.038 0.000 1.065 188 V HN 0.087 nan 8.190 nan 0.000 0.431 189 A N 2.344 125.329 122.820 0.275 0.000 2.386 189 A HA 1.056 5.420 4.320 0.073 0.000 0.311 189 A C -0.235 177.462 177.584 0.189 0.000 1.068 189 A CA -0.123 52.066 52.037 0.254 0.000 0.743 189 A CB 1.962 21.244 19.000 0.470 0.000 1.258 189 A HN 1.819 nan 8.150 nan 0.000 0.429 190 S N 0.196 115.987 115.700 0.152 0.000 2.556 190 S HA 0.896 5.410 4.470 0.073 0.000 0.271 190 S C -0.814 173.869 174.600 0.140 0.000 1.135 190 S CA -0.660 57.569 58.200 0.050 0.000 0.858 190 S CB 1.285 64.443 63.200 -0.070 0.000 1.114 190 S HN 1.796 nan 8.310 nan 0.000 0.468 191 F N -1.236 118.776 119.950 0.102 0.000 2.645 191 F HA 0.869 5.440 4.527 0.073 0.000 0.310 191 F C -1.527 174.208 175.800 -0.108 0.000 1.102 191 F CA -0.869 57.067 58.000 -0.106 0.000 0.952 191 F CB 1.225 40.202 39.000 -0.038 0.000 1.326 191 F HN 0.548 nan 8.300 nan 0.000 0.456 192 D N 0.977 121.358 120.400 -0.032 0.000 2.732 192 D HA 0.656 5.340 4.640 0.073 0.000 0.229 192 D C -1.368 174.899 176.300 -0.055 0.000 1.152 192 D CA -0.443 53.547 54.000 -0.017 0.000 0.854 192 D CB 2.479 43.215 40.800 -0.106 0.000 1.590 192 D HN 0.977 nan 8.370 nan 0.000 0.468 193 A N 0.928 123.759 122.820 0.018 0.000 2.498 193 A HA 0.803 5.166 4.320 0.073 0.000 0.298 193 A C -0.847 176.753 177.584 0.028 0.000 1.075 193 A CA -0.486 51.524 52.037 -0.046 0.000 0.714 193 A CB 2.136 20.850 19.000 -0.476 0.000 1.299 193 A HN 0.362 nan 8.150 nan 0.000 0.407 194 T N 1.345 115.986 114.554 0.145 0.000 2.933 194 T HA 0.721 5.115 4.350 0.073 0.000 0.305 194 T C -1.063 173.829 174.700 0.320 0.000 1.092 194 T CA -0.184 61.957 62.100 0.068 0.000 1.008 194 T CB 0.944 69.856 68.868 0.074 0.000 1.102 194 T HN 1.068 nan 8.240 nan 0.000 0.469 195 F N -0.738 119.274 119.950 0.102 0.000 2.643 195 F HA 0.864 5.432 4.527 0.069 0.000 0.314 195 F C -0.335 175.573 175.800 0.179 0.000 1.096 195 F CA -1.170 56.969 58.000 0.231 0.000 0.953 195 F CB 1.142 40.263 39.000 0.202 0.000 1.345 195 F HN 0.563 nan 8.300 nan 0.000 0.468 196 T N 0.059 114.869 114.554 0.427 0.000 2.887 196 T HA 0.849 5.243 4.350 0.073 0.000 0.288 196 T C -1.115 173.861 174.700 0.460 0.000 1.021 196 T CA -0.628 61.605 62.100 0.222 0.000 1.000 196 T CB 1.870 70.790 68.868 0.087 0.000 1.034 196 T HN 1.089 nan 8.240 nan 0.000 0.467 197 F N 0.241 120.332 119.950 0.235 0.000 2.645 197 F HA 0.792 5.359 4.527 0.068 0.000 0.310 197 F C -2.004 173.931 175.800 0.224 0.000 1.102 197 F CA -1.720 56.442 58.000 0.269 0.000 0.952 197 F CB 1.748 40.968 39.000 0.367 0.000 1.326 197 F HN 0.717 nan 8.300 nan 0.000 0.456 198 L N 3.918 125.358 121.223 0.361 0.000 2.446 198 L HA 0.607 4.990 4.340 0.073 0.000 0.268 198 L C -1.758 175.310 176.870 0.329 0.000 0.975 198 L CA -0.564 54.421 54.840 0.243 0.000 0.848 198 L CB 1.547 43.702 42.059 0.161 0.000 1.225 198 L HN 0.775 nan 8.230 nan 0.000 0.410 199 I N 5.160 125.960 120.570 0.383 0.000 2.355 199 I HA 0.375 4.589 4.170 0.073 0.000 0.288 199 I C -0.421 175.814 176.117 0.196 0.000 0.999 199 I CA -0.442 61.048 61.300 0.318 0.000 1.163 199 I CB 1.653 39.904 38.000 0.418 0.000 1.316 199 I HN 0.495 nan 8.210 nan 0.000 0.454 200 K N 3.976 124.458 120.400 0.136 0.000 2.328 200 K HA 0.755 5.119 4.320 0.073 0.000 0.246 200 K C -0.955 175.689 176.600 0.072 0.000 0.955 200 K CA -0.818 55.521 56.287 0.086 0.000 0.817 200 K CB 2.528 35.071 32.500 0.071 0.000 1.208 200 K HN 0.476 nan 8.250 nan 0.000 0.432 201 S N 0.818 116.548 115.700 0.049 0.000 2.535 201 S HA 0.371 4.885 4.470 0.073 0.000 0.272 201 S C -2.336 172.282 174.600 0.030 0.000 1.149 201 S CA -1.080 57.147 58.200 0.045 0.000 0.888 201 S CB 1.292 64.519 63.200 0.046 0.000 1.110 201 S HN 0.540 nan 8.310 nan 0.000 0.463 202 P HA 0.248 nan 4.420 nan 0.000 0.245 202 P C -0.499 176.814 177.300 0.022 0.000 1.206 202 P CA 0.204 63.319 63.100 0.025 0.000 0.781 202 P CB -0.026 31.692 31.700 0.029 0.000 0.994 203 D N -0.281 120.136 120.400 0.027 0.000 2.264 203 D HA 0.062 4.745 4.640 0.073 0.000 0.249 203 D C 1.310 177.586 176.300 -0.040 0.000 1.070 203 D CA -0.190 53.817 54.000 0.011 0.000 0.912 203 D CB 1.742 42.575 40.800 0.054 0.000 1.193 203 D HN -0.174 nan 8.370 nan 0.000 0.427 204 S N 1.191 116.843 115.700 -0.081 0.000 2.368 204 S HA -0.170 4.344 4.470 0.073 0.000 0.225 204 S C 0.284 174.817 174.600 -0.112 0.000 1.030 204 S CA 1.207 59.353 58.200 -0.090 0.000 0.999 204 S CB 0.091 63.232 63.200 -0.098 0.000 0.844 204 S HN 0.393 nan 8.310 nan 0.000 0.459 205 E N 1.804 121.893 120.200 -0.185 0.000 2.267 205 E HA 0.409 4.802 4.350 0.073 0.000 0.248 205 E C -2.625 173.944 176.600 -0.051 0.000 0.899 205 E CA -2.347 53.984 56.400 -0.116 0.000 0.764 205 E CB 1.962 31.597 29.700 -0.108 0.000 1.227 205 E HN 0.327 nan 8.360 nan 0.000 0.421 206 P HA 0.288 nan 4.420 nan 0.000 0.272 206 P C -0.962 176.460 177.300 0.202 0.000 1.240 206 P CA -0.303 62.856 63.100 0.098 0.000 0.791 206 P CB 1.189 32.929 31.700 0.066 0.000 0.978 207 A N 0.565 123.488 122.820 0.173 0.000 2.609 207 A HA 0.461 4.825 4.320 0.073 0.000 0.291 207 A C -0.015 177.624 177.584 0.091 0.000 1.096 207 A CA -0.408 51.723 52.037 0.156 0.000 0.684 207 A CB 0.942 19.936 19.000 -0.009 0.000 1.282 207 A HN 0.461 nan 8.150 nan 0.000 0.412 208 D N -0.560 119.885 120.400 0.076 0.000 2.470 208 D HA 0.400 5.084 4.640 0.073 0.000 0.238 208 D C 0.735 177.118 176.300 0.137 0.000 1.054 208 D CA 1.598 55.665 54.000 0.112 0.000 0.896 208 D CB 1.472 42.304 40.800 0.054 0.000 1.118 208 D HN 1.113 nan 8.370 nan 0.000 0.497 209 G N 0.768 109.625 108.800 0.096 0.000 2.320 209 G HA2 0.386 4.390 3.960 0.073 0.000 0.297 209 G HA3 0.386 4.390 3.960 0.073 0.000 0.297 209 G C -1.759 173.153 174.900 0.021 0.000 1.344 209 G CA -0.549 44.610 45.100 0.098 0.000 0.851 209 G HN 0.098 nan 8.290 nan 0.000 0.567 210 I N -2.378 118.176 120.570 -0.026 0.000 3.006 210 I HA 0.940 5.154 4.170 0.073 0.000 0.306 210 I C -0.365 175.684 176.117 -0.114 0.000 1.250 210 I CA -0.771 60.466 61.300 -0.105 0.000 0.996 210 I CB 2.325 40.235 38.000 -0.150 0.000 1.261 210 I HN 1.059 nan 8.210 nan 0.000 0.442 211 T N 0.280 114.755 114.554 -0.132 0.000 2.864 211 T HA 0.651 5.044 4.350 0.073 0.000 0.299 211 T C -1.335 173.353 174.700 -0.020 0.000 1.166 211 T CA -0.573 61.512 62.100 -0.025 0.000 1.007 211 T CB 2.194 71.058 68.868 -0.006 0.000 1.219 211 T HN 0.657 nan 8.240 nan 0.000 0.506 212 F N 3.266 123.229 119.950 0.022 0.000 2.443 212 F HA 0.790 5.358 4.527 0.068 0.000 0.335 212 F C -1.385 174.538 175.800 0.205 0.000 1.104 212 F CA -1.715 56.303 58.000 0.029 0.000 1.013 212 F CB 1.198 40.341 39.000 0.237 0.000 1.136 212 F HN 0.776 nan 8.300 nan 0.000 0.470 213 F N 5.035 124.352 119.950 -1.054 0.000 2.626 213 F HA 0.827 5.398 4.527 0.073 0.000 0.311 213 F C -2.062 173.248 175.800 -0.818 0.000 1.088 213 F CA -1.748 55.819 58.000 -0.721 0.000 0.949 213 F CB 1.206 39.966 39.000 -0.400 0.000 1.322 213 F HN 0.339 nan 8.300 nan 0.000 0.461 214 I N 1.957 122.272 120.570 -0.424 0.000 2.647 214 I HA 0.835 5.049 4.170 0.073 0.000 0.295 214 I C -0.687 175.367 176.117 -0.105 0.000 1.078 214 I CA -1.088 59.969 61.300 -0.406 0.000 1.048 214 I CB 1.870 39.685 38.000 -0.309 0.000 1.239 214 I HN 1.073 nan 8.210 nan 0.000 0.421 215 A N 4.470 127.237 122.820 -0.087 0.000 2.609 215 A HA 0.516 4.880 4.320 0.073 0.000 0.291 215 A C -0.997 176.601 177.584 0.023 0.000 1.096 215 A CA -0.889 51.164 52.037 0.027 0.000 0.684 215 A CB 1.379 20.465 19.000 0.143 0.000 1.282 215 A HN 0.793 nan 8.150 nan 0.000 0.412 216 N N 0.629 119.355 118.700 0.044 0.000 2.292 216 N HA -0.076 4.708 4.740 0.073 0.000 0.242 216 N C 1.127 176.657 175.510 0.033 0.000 1.243 216 N CA 0.934 54.016 53.050 0.054 0.000 0.851 216 N CB 0.332 38.845 38.487 0.044 0.000 1.093 216 N HN 0.916 nan 8.380 nan 0.000 0.450 217 T N -2.162 112.418 114.554 0.044 0.000 2.803 217 T HA -0.228 4.165 4.350 0.073 0.000 0.269 217 T C 0.733 175.408 174.700 -0.041 0.000 1.052 217 T CA 1.427 63.530 62.100 0.004 0.000 1.136 217 T CB -0.370 68.501 68.868 0.006 0.000 0.864 217 T HN 0.713 nan 8.240 nan 0.000 0.467 218 D N 1.217 121.599 120.400 -0.031 0.000 2.370 218 D HA 0.103 4.786 4.640 0.073 0.000 0.230 218 D C 0.592 176.870 176.300 -0.036 0.000 1.143 218 D CA -0.210 53.761 54.000 -0.048 0.000 0.834 218 D CB -0.776 39.998 40.800 -0.043 0.000 0.944 218 D HN 0.341 nan 8.370 nan 0.000 0.504 219 T N 0.402 114.946 114.554 -0.017 0.000 2.937 219 T HA 0.279 4.673 4.350 0.073 0.000 0.316 219 T C 0.126 174.813 174.700 -0.020 0.000 1.079 219 T CA 0.098 62.196 62.100 -0.003 0.000 1.131 219 T CB 0.393 69.302 68.868 0.069 0.000 1.000 219 T HN 0.390 nan 8.240 nan 0.000 0.549 220 S N 3.438 119.109 115.700 -0.047 0.000 2.638 220 S HA 0.558 5.072 4.470 0.073 0.000 0.274 220 S C -0.590 173.948 174.600 -0.103 0.000 1.157 220 S CA -1.126 57.036 58.200 -0.062 0.000 0.826 220 S CB 0.705 63.870 63.200 -0.059 0.000 1.139 220 S HN 0.706 nan 8.310 nan 0.000 0.474 221 I N 2.406 122.911 120.570 -0.108 0.000 2.581 221 I HA 0.215 4.428 4.170 0.073 0.000 0.285 221 I C -2.195 173.851 176.117 -0.118 0.000 1.129 221 I CA -1.507 59.707 61.300 -0.143 0.000 1.397 221 I CB 0.106 38.031 38.000 -0.124 0.000 1.399 221 I HN 0.447 nan 8.210 nan 0.000 0.537 222 P HA 0.001 nan 4.420 nan 0.000 0.268 222 P C -0.178 177.080 177.300 -0.070 0.000 1.205 222 P CA -0.184 62.863 63.100 -0.089 0.000 0.771 222 P CB 0.650 32.300 31.700 -0.084 0.000 0.858 223 S N 2.279 117.948 115.700 -0.051 0.000 2.558 223 S HA 0.288 4.801 4.470 0.073 0.000 0.293 223 S C 1.528 176.107 174.600 -0.035 0.000 1.292 223 S CA 1.086 59.261 58.200 -0.042 0.000 1.063 223 S CB -1.099 62.082 63.200 -0.033 0.000 0.831 223 S HN 0.905 nan 8.310 nan 0.000 0.499 224 G N 2.700 111.478 108.800 -0.036 0.000 2.199 224 G HA2 -0.303 3.701 3.960 0.073 0.000 0.254 224 G HA3 -0.303 3.701 3.960 0.073 0.000 0.254 224 G C 0.733 175.618 174.900 -0.025 0.000 0.982 224 G CA 0.798 45.882 45.100 -0.027 0.000 0.632 224 G HN 1.738 nan 8.290 nan 0.000 0.529 225 S N 0.417 116.093 115.700 -0.040 0.000 2.754 225 S HA 0.492 5.006 4.470 0.073 0.000 0.223 225 S C 1.285 175.853 174.600 -0.054 0.000 0.951 225 S CA 0.905 59.079 58.200 -0.044 0.000 0.954 225 S CB -0.175 62.968 63.200 -0.095 0.000 0.780 225 S HN 1.836 nan 8.310 nan 0.000 0.509 226 S N 0.453 116.124 115.700 -0.049 0.000 2.626 226 S HA 0.649 5.162 4.470 0.073 0.000 0.257 226 S C 1.440 176.015 174.600 -0.041 0.000 1.288 226 S CA -0.072 58.096 58.200 -0.054 0.000 0.980 226 S CB -0.162 63.003 63.200 -0.058 0.000 0.975 226 S HN 1.342 nan 8.310 nan 0.000 0.577 227 G N 2.202 110.974 108.800 -0.048 0.000 2.690 227 G HA2 -0.450 3.553 3.960 0.073 0.000 0.334 227 G HA3 -0.450 3.553 3.960 0.073 0.000 0.334 227 G C 0.926 175.824 174.900 -0.003 0.000 1.250 227 G CA 1.139 46.214 45.100 -0.042 0.000 0.994 227 G HN 1.264 nan 8.290 nan 0.000 0.549 228 R N 1.039 121.551 120.500 0.019 0.000 2.285 228 R HA 0.213 4.597 4.340 0.073 0.000 0.213 228 R C 2.247 178.590 176.300 0.071 0.000 1.068 228 R CA 1.588 57.731 56.100 0.071 0.000 1.004 228 R CB -0.357 30.000 30.300 0.095 0.000 0.873 228 R HN 0.515 nan 8.270 nan 0.000 0.467 229 L N 1.319 122.572 121.223 0.050 0.000 2.591 229 L HA 0.194 4.578 4.340 0.073 0.000 0.228 229 L C 0.532 177.432 176.870 0.050 0.000 1.133 229 L CA -0.046 54.847 54.840 0.088 0.000 0.880 229 L CB -0.245 41.865 42.059 0.085 0.000 1.033 229 L HN 0.186 nan 8.230 nan 0.000 0.450 230 L N 0.519 121.739 121.223 -0.005 0.000 4.001 230 L HA -0.303 4.080 4.340 0.073 0.000 0.413 230 L C 1.210 177.971 176.870 -0.181 0.000 1.185 230 L CA 0.365 55.165 54.840 -0.067 0.000 0.963 230 L CB -2.486 39.553 42.059 -0.034 0.000 1.976 230 L HN 0.572 nan 8.230 nan 0.000 0.939 231 G N -1.854 106.841 108.800 -0.175 0.000 2.168 231 G HA2 -0.329 3.674 3.960 0.073 0.000 0.263 231 G HA3 -0.329 3.674 3.960 0.073 0.000 0.263 231 G C 0.504 175.155 174.900 -0.415 0.000 0.977 231 G CA 0.443 45.388 45.100 -0.257 0.000 0.659 231 G HN 0.269 nan 8.290 nan 0.000 0.533 232 L N -1.941 119.008 121.223 -0.456 0.000 2.577 232 L HA 0.580 4.964 4.340 0.073 0.000 0.225 232 L C 0.633 176.975 176.870 -0.879 0.000 1.053 232 L CA 0.536 54.880 54.840 -0.827 0.000 0.866 232 L CB -0.387 41.012 42.059 -1.100 0.000 1.132 232 L HN 0.186 nan 8.230 nan 0.000 0.486 233 F N 0.170 120.031 119.950 -0.148 0.000 2.577 233 F HA 0.463 5.035 4.527 0.075 0.000 0.318 233 F C -1.535 174.217 175.800 -0.080 0.000 1.065 233 F CA -1.716 56.225 58.000 -0.099 0.000 0.929 233 F CB 1.226 40.181 39.000 -0.075 0.000 1.237 233 F HN -0.254 nan 8.300 nan 0.000 0.468 234 P HA 0.053 nan 4.420 nan 0.000 0.240 234 P C -0.914 176.418 177.300 0.055 0.000 1.190 234 P CA 0.876 64.006 63.100 0.051 0.000 0.781 234 P CB 0.280 31.999 31.700 0.032 0.000 0.931 235 D N -2.158 118.292 120.400 0.083 0.000 2.713 235 D HA 0.393 5.076 4.640 0.073 0.000 0.306 235 D C -0.465 175.840 176.300 0.008 0.000 1.299 235 D CA -0.927 53.092 54.000 0.031 0.000 0.823 235 D CB -0.100 40.707 40.800 0.011 0.000 1.353 235 D HN -0.200 nan 8.370 nan 0.000 0.447 236 A N -0.151 122.653 122.820 -0.028 0.000 2.462 236 A HA 0.240 4.604 4.320 0.073 0.000 0.261 236 A C 0.188 177.708 177.584 -0.107 0.000 1.323 236 A CA -0.386 51.608 52.037 -0.071 0.000 0.913 236 A CB -1.049 17.925 19.000 -0.044 0.000 1.028 236 A HN 0.395 nan 8.150 nan 0.000 0.511 237 N N 0.000 118.641 118.700 -0.099 0.000 1.763 237 N HA 0.000 4.784 4.740 0.073 0.000 0.220 237 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 237 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667