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 1g5q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNNINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNKSFE DATA SEQUENCE ISSGRYKNNI TMPNIENVLN FVLN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.096 176.300 -0.340 0.000 1.140 1 M CA 0.000 55.154 55.300 -0.244 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 2 Y N 0.475 120.682 120.300 -0.156 0.000 2.453 2 Y HA 0.773 5.323 4.550 -0.000 0.000 0.344 2 Y C 1.615 177.654 175.900 0.232 0.000 1.323 2 Y CA 0.279 58.387 58.100 0.013 0.000 1.526 2 Y CB 0.290 38.694 38.460 -0.093 0.000 1.603 2 Y HN 0.736 nan 8.280 nan 0.000 0.563 3 G N -0.043 109.123 108.800 0.610 0.000 2.683 3 G HA2 0.164 4.124 3.960 -0.000 0.000 0.260 3 G HA3 0.164 4.124 3.960 -0.000 0.000 0.260 3 G C -0.851 174.385 174.900 0.560 0.000 1.238 3 G CA -0.778 44.598 45.100 0.461 0.000 0.934 3 G HN 0.457 nan 8.290 nan 0.000 0.534 4 K N -0.691 119.913 120.400 0.341 0.000 2.448 4 K HA 0.214 4.534 4.320 -0.000 0.000 0.278 4 K C -0.308 176.562 176.600 0.450 0.000 1.009 4 K CA 0.142 56.617 56.287 0.314 0.000 0.995 4 K CB 0.944 33.491 32.500 0.079 0.000 0.917 4 K HN 0.308 nan 8.250 nan 0.000 0.481 5 L N 3.892 125.343 121.223 0.380 0.000 2.362 5 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 5 L C -1.606 175.344 176.870 0.133 0.000 1.002 5 L CA -1.197 53.755 54.840 0.187 0.000 0.818 5 L CB 1.327 43.144 42.059 -0.403 0.000 1.298 5 L HN 0.491 nan 8.230 nan 0.000 0.420 6 L N 5.429 126.601 121.223 -0.084 0.000 2.341 6 L HA 0.594 4.934 4.340 -0.000 0.000 0.278 6 L C -1.068 175.694 176.870 -0.180 0.000 1.005 6 L CA -0.092 54.575 54.840 -0.287 0.000 0.818 6 L CB 1.605 43.213 42.059 -0.752 0.000 1.259 6 L HN 0.504 nan 8.230 nan 0.000 0.418 7 I N 4.568 125.036 120.570 -0.169 0.000 2.336 7 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 7 I C -0.722 175.262 176.117 -0.221 0.000 0.991 7 I CA -0.415 60.772 61.300 -0.189 0.000 1.227 7 I CB 1.290 39.157 38.000 -0.221 0.000 1.366 7 I HN 0.566 nan 8.210 nan 0.000 0.466 8 C N 6.681 125.874 119.300 -0.177 0.000 2.206 8 C HA 0.620 5.080 4.460 -0.000 0.000 0.324 8 C C 0.797 175.676 174.990 -0.185 0.000 1.120 8 C CA -0.607 58.309 59.018 -0.170 0.000 1.546 8 C CB -0.408 27.280 27.740 -0.088 0.000 2.023 8 C HN 0.787 nan 8.230 nan 0.000 0.448 9 A N 3.631 126.269 122.820 -0.303 0.000 2.301 9 A HA 0.732 5.052 4.320 -0.000 0.000 0.298 9 A C 0.506 178.054 177.584 -0.060 0.000 1.185 9 A CA -0.101 51.800 52.037 -0.227 0.000 0.830 9 A CB 0.487 19.271 19.000 -0.360 0.000 1.112 9 A HN 0.835 nan 8.150 nan 0.000 0.508 10 T N -1.190 113.337 114.554 -0.045 0.000 2.938 10 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 10 T C 0.396 175.037 174.700 -0.099 0.000 1.028 10 T CA -0.074 62.012 62.100 -0.023 0.000 1.005 10 T CB 1.426 70.281 68.868 -0.023 0.000 1.157 10 T HN 1.402 nan 8.240 nan 0.000 0.550 11 A N 1.466 124.211 122.820 -0.124 0.000 3.046 11 A HA 0.465 4.785 4.320 -0.000 0.000 0.259 11 A C 0.792 178.086 177.584 -0.484 0.000 1.843 11 A CA -0.345 51.481 52.037 -0.351 0.000 1.451 11 A CB -1.627 17.327 19.000 -0.077 0.000 1.025 11 A HN 0.877 nan 8.150 nan 0.000 0.625 12 S N 0.241 115.668 115.700 -0.455 0.000 2.565 12 S HA 0.386 4.856 4.470 -0.000 0.000 0.290 12 S C 1.103 175.446 174.600 -0.428 0.000 1.150 12 S CA -0.602 57.416 58.200 -0.303 0.000 1.058 12 S CB 0.565 63.675 63.200 -0.150 0.000 1.032 12 S HN 0.654 nan 8.310 nan 0.000 0.510 13 I N 4.031 124.512 120.570 -0.149 0.000 2.399 13 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 13 I C 1.568 177.700 176.117 0.024 0.000 1.146 13 I CA 1.695 63.035 61.300 0.067 0.000 1.412 13 I CB -0.493 37.616 38.000 0.181 0.000 1.076 13 I HN 0.710 nan 8.210 nan 0.000 0.432 14 N N -0.110 118.574 118.700 -0.026 0.000 2.550 14 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 14 N C 1.916 177.420 175.510 -0.010 0.000 1.110 14 N CA 0.860 53.914 53.050 0.008 0.000 0.912 14 N CB -0.038 38.453 38.487 0.006 0.000 0.968 14 N HN 0.369 nan 8.380 nan 0.000 0.448 15 V N 2.386 122.252 119.914 -0.081 0.000 2.720 15 V HA -0.135 3.985 4.120 -0.000 0.000 0.256 15 V C 2.040 178.158 176.094 0.040 0.000 1.082 15 V CA 0.847 63.123 62.300 -0.040 0.000 1.101 15 V CB -0.471 31.295 31.823 -0.094 0.000 0.693 15 V HN 0.320 nan 8.190 nan 0.000 0.479 16 I N -1.968 118.636 120.570 0.056 0.000 2.756 16 I HA -0.113 4.057 4.170 -0.000 0.000 0.262 16 I C 1.393 177.536 176.117 0.043 0.000 1.225 16 I CA 1.907 63.251 61.300 0.075 0.000 1.472 16 I CB -0.673 37.392 38.000 0.109 0.000 1.094 16 I HN 0.332 nan 8.210 nan 0.000 0.454 17 N N 0.363 119.106 118.700 0.071 0.000 2.234 17 N HA 0.194 4.934 4.740 -0.000 0.000 0.227 17 N C 1.291 176.865 175.510 0.107 0.000 1.151 17 N CA -0.234 52.872 53.050 0.094 0.000 0.865 17 N CB 0.533 39.164 38.487 0.240 0.000 1.066 17 N HN 0.178 nan 8.380 nan 0.000 0.515 18 I N 2.351 122.964 120.570 0.072 0.000 2.530 18 I HA -0.270 3.900 4.170 -0.000 0.000 0.257 18 I C 2.046 178.178 176.117 0.024 0.000 1.179 18 I CA 1.179 62.533 61.300 0.091 0.000 1.440 18 I CB -0.275 37.764 38.000 0.065 0.000 1.087 18 I HN 0.323 nan 8.210 nan 0.000 0.440 19 N N -0.459 118.133 118.700 -0.180 0.000 2.223 19 N HA -0.273 4.467 4.740 -0.000 0.000 0.185 19 N C 1.668 176.963 175.510 -0.358 0.000 1.016 19 N CA 1.561 54.356 53.050 -0.426 0.000 0.863 19 N CB -0.871 37.122 38.487 -0.824 0.000 0.983 19 N HN 0.456 nan 8.380 nan 0.000 0.429 20 H N -0.031 118.955 119.070 -0.139 0.000 2.387 20 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 20 H C 1.476 176.693 175.328 -0.185 0.000 1.090 20 H CA 1.225 57.166 56.048 -0.178 0.000 1.332 20 H CB -0.454 29.174 29.762 -0.223 0.000 1.386 20 H HN 0.351 nan 8.280 nan 0.000 0.516 21 Y N 0.535 120.830 120.300 -0.008 0.000 2.200 21 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 21 Y C 2.807 178.680 175.900 -0.044 0.000 1.137 21 Y CA 0.670 58.737 58.100 -0.056 0.000 1.163 21 Y CB -0.407 37.980 38.460 -0.121 0.000 0.988 21 Y HN 0.039 nan 8.280 nan 0.000 0.518 22 I N -0.991 119.641 120.570 0.103 0.000 2.163 22 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 22 I C 2.149 178.329 176.117 0.105 0.000 1.085 22 I CA 1.292 62.639 61.300 0.078 0.000 1.347 22 I CB -0.698 37.339 38.000 0.062 0.000 1.044 22 I HN 0.028 nan 8.210 nan 0.000 0.408 23 V N 0.504 120.466 119.914 0.079 0.000 2.343 23 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 23 V C 2.530 178.689 176.094 0.108 0.000 1.051 23 V CA 1.724 64.093 62.300 0.115 0.000 1.036 23 V CB -0.631 31.251 31.823 0.099 0.000 0.654 23 V HN 0.395 nan 8.190 nan 0.000 0.451 24 E N 0.231 120.480 120.200 0.083 0.000 2.017 24 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 24 E C 2.248 178.982 176.600 0.224 0.000 0.997 24 E CA 1.234 57.697 56.400 0.105 0.000 0.804 24 E CB -0.440 29.269 29.700 0.016 0.000 0.757 24 E HN 0.504 nan 8.360 nan 0.000 0.448 25 L N 0.977 122.328 121.223 0.213 0.000 2.187 25 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 25 L C 2.362 179.476 176.870 0.406 0.000 1.100 25 L CA 0.979 56.019 54.840 0.334 0.000 0.765 25 L CB -0.377 41.766 42.059 0.140 0.000 0.904 25 L HN 0.016 nan 8.230 nan 0.000 0.437 26 K N -0.038 120.511 120.400 0.249 0.000 2.442 26 K HA -0.131 4.189 4.320 -0.000 0.000 0.198 26 K C 1.729 178.419 176.600 0.149 0.000 1.042 26 K CA 0.703 57.114 56.287 0.206 0.000 0.958 26 K CB 0.070 32.661 32.500 0.151 0.000 0.766 26 K HN 0.394 nan 8.250 nan 0.000 0.474 27 Q N -0.684 119.185 119.800 0.114 0.000 2.425 27 Q HA -0.023 4.317 4.340 -0.000 0.000 0.204 27 Q C 0.591 176.385 176.000 -0.345 0.000 0.933 27 Q CA 0.970 56.705 55.803 -0.114 0.000 0.939 27 Q CB 0.220 28.840 28.738 -0.197 0.000 1.044 27 Q HN 0.533 nan 8.270 nan 0.000 0.513 28 H N -2.262 116.845 119.070 0.062 0.000 3.457 28 H HA 0.266 4.822 4.556 -0.000 0.000 0.255 28 H C -0.658 174.478 175.328 -0.321 0.000 1.082 28 H CA -0.093 55.876 56.048 -0.131 0.000 1.189 28 H CB 0.697 30.300 29.762 -0.265 0.000 1.511 28 H HN -0.048 nan 8.280 nan 0.000 0.527 29 F N 0.609 120.685 119.950 0.211 0.000 2.520 29 F HA 0.235 4.762 4.527 -0.000 0.000 0.322 29 F C 0.714 176.599 175.800 0.141 0.000 1.103 29 F CA -1.193 56.925 58.000 0.196 0.000 0.926 29 F CB 1.709 40.808 39.000 0.166 0.000 1.154 29 F HN -0.130 nan 8.300 nan 0.000 0.453 30 D N 0.839 121.411 120.400 0.287 0.000 2.170 30 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 30 D C 0.139 176.545 176.300 0.177 0.000 1.004 30 D CA 1.798 55.905 54.000 0.179 0.000 0.860 30 D CB 0.241 41.131 40.800 0.149 0.000 0.931 30 D HN 0.606 nan 8.370 nan 0.000 0.448 31 E N -1.195 119.143 120.200 0.230 0.000 2.356 31 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 31 E C -1.442 175.289 176.600 0.218 0.000 0.904 31 E CA -0.552 55.961 56.400 0.189 0.000 0.757 31 E CB 3.370 33.159 29.700 0.147 0.000 1.232 31 E HN -0.308 nan 8.360 nan 0.000 0.442 32 V N 2.926 122.941 119.914 0.168 0.000 2.419 32 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 32 V C -0.748 175.414 176.094 0.113 0.000 1.017 32 V CA -0.713 61.659 62.300 0.120 0.000 0.844 32 V CB 1.298 33.178 31.823 0.095 0.000 1.011 32 V HN 0.622 nan 8.190 nan 0.000 0.429 33 N N 3.782 122.564 118.700 0.137 0.000 2.432 33 N HA 0.800 5.539 4.740 -0.000 0.000 0.292 33 N C -1.044 174.491 175.510 0.042 0.000 1.193 33 N CA -0.745 52.381 53.050 0.127 0.000 0.878 33 N CB 2.771 41.457 38.487 0.331 0.000 1.252 33 N HN 0.597 nan 8.380 nan 0.000 0.520 34 I N 1.000 121.581 120.570 0.018 0.000 2.769 34 I HA 0.489 4.659 4.170 -0.000 0.000 0.298 34 I C -1.754 174.334 176.117 -0.050 0.000 1.128 34 I CA -0.772 60.463 61.300 -0.108 0.000 1.031 34 I CB 2.051 39.926 38.000 -0.208 0.000 1.235 34 I HN 0.368 nan 8.210 nan 0.000 0.423 35 L N 6.639 127.729 121.223 -0.222 0.000 2.470 35 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 35 L C -1.724 174.982 176.870 -0.274 0.000 0.964 35 L CA -0.389 54.407 54.840 -0.073 0.000 0.839 35 L CB 1.726 43.788 42.059 0.005 0.000 1.276 35 L HN 0.521 nan 8.230 nan 0.000 0.403 36 F N 1.391 121.371 119.950 0.051 0.000 2.483 36 F HA 0.475 5.002 4.527 -0.000 0.000 0.329 36 F C 0.857 176.673 175.800 0.026 0.000 1.064 36 F CA -0.386 57.630 58.000 0.026 0.000 0.986 36 F CB 2.103 41.120 39.000 0.029 0.000 1.218 36 F HN 0.480 nan 8.300 nan 0.000 0.484 37 S N 1.120 116.952 115.700 0.221 0.000 2.601 37 S HA 0.315 4.785 4.470 -0.000 0.000 0.271 37 S C -2.173 172.515 174.600 0.147 0.000 1.305 37 S CA -1.096 57.184 58.200 0.133 0.000 1.022 37 S CB 1.472 64.724 63.200 0.087 0.000 0.940 37 S HN 0.349 nan 8.310 nan 0.000 0.525 38 P HA -0.078 nan 4.420 nan 0.000 0.216 38 P C 1.434 178.792 177.300 0.098 0.000 1.153 38 P CA 1.385 64.540 63.100 0.092 0.000 0.858 38 P CB -0.106 31.635 31.700 0.070 0.000 0.789 39 S N -0.450 115.316 115.700 0.109 0.000 2.402 39 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 39 S C 1.954 176.689 174.600 0.226 0.000 1.021 39 S CA 1.534 59.824 58.200 0.149 0.000 0.974 39 S CB -1.033 62.257 63.200 0.149 0.000 0.800 39 S HN 0.318 nan 8.310 nan 0.000 0.484 40 S N 1.816 117.617 115.700 0.168 0.000 2.474 40 S HA -0.004 4.466 4.470 -0.000 0.000 0.235 40 S C 1.341 176.042 174.600 0.169 0.000 0.997 40 S CA 0.593 58.887 58.200 0.157 0.000 0.949 40 S CB -0.388 62.892 63.200 0.133 0.000 0.766 40 S HN 0.471 nan 8.310 nan 0.000 0.517 41 K N 1.426 121.880 120.400 0.090 0.000 2.504 41 K HA 0.082 4.402 4.320 -0.000 0.000 0.195 41 K C 1.120 177.748 176.600 0.046 0.000 1.036 41 K CA 0.945 57.230 56.287 -0.002 0.000 0.984 41 K CB -0.340 32.149 32.500 -0.018 0.000 0.788 41 K HN 0.563 nan 8.250 nan 0.000 0.488 42 N N -0.437 118.343 118.700 0.133 0.000 2.412 42 N HA 0.014 4.754 4.740 -0.000 0.000 0.184 42 N C 0.663 176.120 175.510 -0.088 0.000 1.101 42 N CA 0.308 53.360 53.050 0.004 0.000 0.881 42 N CB 0.202 38.654 38.487 -0.058 0.000 0.969 42 N HN 0.062 nan 8.380 nan 0.000 0.459 43 F N 0.709 120.639 119.950 -0.034 0.000 2.559 43 F HA 0.357 4.884 4.527 -0.000 0.000 0.286 43 F C 0.875 176.648 175.800 -0.046 0.000 1.108 43 F CA -0.140 57.845 58.000 -0.025 0.000 1.436 43 F CB 0.388 39.385 39.000 -0.005 0.000 1.130 43 F HN -0.113 nan 8.300 nan 0.000 0.584 44 I N -3.633 117.000 120.570 0.104 0.000 3.102 44 I HA 0.437 4.607 4.170 -0.000 0.000 0.310 44 I C -0.892 175.171 176.117 -0.089 0.000 1.246 44 I CA -1.233 60.061 61.300 -0.009 0.000 0.979 44 I CB 1.790 39.763 38.000 -0.045 0.000 1.267 44 I HN -0.297 nan 8.210 nan 0.000 0.451 45 N N 2.493 121.145 118.700 -0.079 0.000 2.469 45 N HA 0.121 4.861 4.740 -0.000 0.000 0.239 45 N C 0.923 176.351 175.510 -0.137 0.000 1.053 45 N CA 0.299 53.298 53.050 -0.085 0.000 0.937 45 N CB 1.116 39.581 38.487 -0.037 0.000 1.163 45 N HN 0.875 nan 8.380 nan 0.000 0.509 46 T N 0.167 114.568 114.554 -0.255 0.000 2.977 46 T HA -0.140 4.210 4.350 -0.000 0.000 0.271 46 T C 1.234 175.885 174.700 -0.082 0.000 1.105 46 T CA 1.003 62.883 62.100 -0.368 0.000 1.116 46 T CB -0.013 68.492 68.868 -0.605 0.000 0.878 46 T HN 0.321 nan 8.240 nan 0.000 0.509 47 D N 0.698 121.073 120.400 -0.042 0.000 2.149 47 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 47 D C 1.988 178.316 176.300 0.047 0.000 0.990 47 D CA 0.732 54.739 54.000 0.012 0.000 0.839 47 D CB -0.485 40.316 40.800 0.001 0.000 0.948 47 D HN 0.256 nan 8.370 nan 0.000 0.460 48 V N 0.216 120.165 119.914 0.058 0.000 2.720 48 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 48 V C 1.763 177.997 176.094 0.235 0.000 1.082 48 V CA 0.888 63.260 62.300 0.119 0.000 1.101 48 V CB -0.271 31.630 31.823 0.131 0.000 0.693 48 V HN 0.276 nan 8.190 nan 0.000 0.479 49 L N -0.247 121.116 121.223 0.233 0.000 2.362 49 L HA -0.094 4.246 4.340 -0.000 0.000 0.219 49 L C 2.258 179.291 176.870 0.271 0.000 1.134 49 L CA 1.553 56.599 54.840 0.344 0.000 0.807 49 L CB -1.493 40.769 42.059 0.337 0.000 0.927 49 L HN 0.395 nan 8.230 nan 0.000 0.447 50 K N -0.270 120.218 120.400 0.148 0.000 2.280 50 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 50 K C 1.864 178.465 176.600 0.001 0.000 1.047 50 K CA 0.710 57.036 56.287 0.065 0.000 0.942 50 K CB -0.009 32.508 32.500 0.028 0.000 0.739 50 K HN 0.316 nan 8.250 nan 0.000 0.457 51 L N -0.676 120.512 121.223 -0.058 0.000 2.492 51 L HA 0.001 4.341 4.340 -0.000 0.000 0.223 51 L C 1.135 177.676 176.870 -0.549 0.000 1.132 51 L CA 0.593 55.233 54.840 -0.335 0.000 0.850 51 L CB 0.008 41.757 42.059 -0.517 0.000 0.966 51 L HN 0.104 nan 8.230 nan 0.000 0.454 52 F N -1.098 118.865 119.950 0.022 0.000 2.619 52 F HA 0.104 4.631 4.527 -0.000 0.000 0.281 52 F C 1.509 177.328 175.800 0.032 0.000 1.065 52 F CA -0.869 57.147 58.000 0.026 0.000 1.304 52 F CB -0.181 38.835 39.000 0.026 0.000 1.059 52 F HN 0.036 nan 8.300 nan 0.000 0.648 53 C N 0.278 119.706 119.300 0.214 0.000 2.335 53 C HA 0.367 4.827 4.460 -0.000 0.000 0.363 53 C C 1.577 176.609 174.990 0.071 0.000 1.198 53 C CA -0.817 58.281 59.018 0.132 0.000 2.279 53 C CB 1.188 28.995 27.740 0.112 0.000 2.334 53 C HN 0.418 nan 8.230 nan 0.000 0.559 54 D N 1.006 121.443 120.400 0.061 0.000 2.117 54 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 54 D C -0.018 176.274 176.300 -0.013 0.000 0.982 54 D CA 1.762 55.781 54.000 0.032 0.000 0.828 54 D CB 0.023 40.855 40.800 0.054 0.000 0.967 54 D HN 0.722 nan 8.370 nan 0.000 0.464 55 N N -0.578 118.094 118.700 -0.048 0.000 2.264 55 N HA 0.371 5.111 4.740 -0.000 0.000 0.288 55 N C -1.601 173.763 175.510 -0.243 0.000 1.094 55 N CA -0.621 52.318 53.050 -0.184 0.000 0.817 55 N CB 2.571 40.865 38.487 -0.323 0.000 1.604 55 N HN -0.108 nan 8.380 nan 0.000 0.473 56 L N 2.202 123.284 121.223 -0.236 0.000 2.319 56 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 56 L C -1.687 175.074 176.870 -0.182 0.000 1.005 56 L CA -0.601 54.171 54.840 -0.113 0.000 0.828 56 L CB 0.178 42.264 42.059 0.043 0.000 1.227 56 L HN 0.542 nan 8.230 nan 0.000 0.415 57 Y N 3.587 123.940 120.300 0.089 0.000 2.404 57 Y HA 0.375 4.925 4.550 -0.000 0.000 0.344 57 Y C 0.070 176.030 175.900 0.098 0.000 0.995 57 Y CA -0.253 57.894 58.100 0.079 0.000 1.201 57 Y CB 0.850 39.343 38.460 0.055 0.000 1.151 57 Y HN 0.537 nan 8.280 nan 0.000 0.517 58 D N 3.893 124.417 120.400 0.207 0.000 2.453 58 D HA 0.048 4.688 4.640 -0.000 0.000 0.238 58 D C 0.733 177.112 176.300 0.132 0.000 1.088 58 D CA -0.493 53.602 54.000 0.158 0.000 0.854 58 D CB 0.878 41.744 40.800 0.110 0.000 1.076 58 D HN 0.798 nan 8.370 nan 0.000 0.533 59 E N 3.377 123.651 120.200 0.123 0.000 2.409 59 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 59 E C 1.107 177.750 176.600 0.070 0.000 1.024 59 E CA 0.536 56.991 56.400 0.091 0.000 0.861 59 E CB 0.218 29.965 29.700 0.079 0.000 0.788 59 E HN 0.513 nan 8.360 nan 0.000 0.521 60 I N 0.914 121.525 120.570 0.068 0.000 2.494 60 I HA -0.113 4.057 4.170 -0.000 0.000 0.250 60 I C 2.677 178.822 176.117 0.047 0.000 1.112 60 I CA 0.500 61.831 61.300 0.051 0.000 1.438 60 I CB -0.110 37.916 38.000 0.045 0.000 1.111 60 I HN 0.041 nan 8.210 nan 0.000 0.431 61 K N 0.444 120.876 120.400 0.053 0.000 2.057 61 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 61 K C 0.138 176.767 176.600 0.049 0.000 1.049 61 K CA 1.386 57.701 56.287 0.047 0.000 0.931 61 K CB 0.172 32.701 32.500 0.049 0.000 0.714 61 K HN 0.080 nan 8.250 nan 0.000 0.440 62 D N -0.613 119.824 120.400 0.062 0.000 2.358 62 D HA 0.204 4.844 4.640 -0.000 0.000 0.253 62 D C -2.353 173.984 176.300 0.062 0.000 1.288 62 D CA -2.215 51.822 54.000 0.061 0.000 0.950 62 D CB 1.806 42.650 40.800 0.074 0.000 1.197 62 D HN -0.117 nan 8.370 nan 0.000 0.550 63 P HA 0.070 nan 4.420 nan 0.000 0.230 63 P C 0.684 178.008 177.300 0.039 0.000 1.158 63 P CA 0.634 63.759 63.100 0.043 0.000 0.769 63 P CB 0.260 31.980 31.700 0.034 0.000 0.807 64 L N -1.316 119.932 121.223 0.041 0.000 3.094 64 L HA 0.184 4.524 4.340 -0.000 0.000 0.254 64 L C -0.043 176.852 176.870 0.042 0.000 1.298 64 L CA -0.800 54.061 54.840 0.036 0.000 1.050 64 L CB -0.052 42.026 42.059 0.031 0.000 1.420 64 L HN -0.080 nan 8.230 nan 0.000 0.548 65 L N 1.425 122.679 121.223 0.051 0.000 2.455 65 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 65 L C 0.726 177.610 176.870 0.024 0.000 1.174 65 L CA 0.472 55.346 54.840 0.057 0.000 0.869 65 L CB 0.154 42.261 42.059 0.079 0.000 1.130 65 L HN 0.169 nan 8.230 nan 0.000 0.474 66 N N 3.734 122.447 118.700 0.021 0.000 2.399 66 N HA -0.039 4.701 4.740 -0.000 0.000 0.259 66 N C 1.060 176.557 175.510 -0.023 0.000 1.160 66 N CA -0.024 53.030 53.050 0.006 0.000 0.946 66 N CB 0.394 38.891 38.487 0.016 0.000 1.156 66 N HN 0.619 nan 8.380 nan 0.000 0.489 67 N N 5.297 123.980 118.700 -0.027 0.000 2.289 67 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 67 N C 1.267 176.757 175.510 -0.034 0.000 1.016 67 N CA 0.657 53.679 53.050 -0.048 0.000 0.872 67 N CB 0.091 38.560 38.487 -0.031 0.000 0.973 67 N HN 0.429 nan 8.380 nan 0.000 0.433 68 I N 2.020 122.582 120.570 -0.013 0.000 2.252 68 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 68 I C 1.786 177.902 176.117 -0.002 0.000 1.102 68 I CA 0.793 62.091 61.300 -0.003 0.000 1.385 68 I CB -1.333 36.670 38.000 0.004 0.000 1.064 68 I HN 0.229 nan 8.210 nan 0.000 0.414 69 N N 0.841 119.540 118.700 -0.003 0.000 2.120 69 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 69 N C 2.011 177.525 175.510 0.007 0.000 1.024 69 N CA 0.930 53.984 53.050 0.007 0.000 0.852 69 N CB 0.023 38.523 38.487 0.021 0.000 1.003 69 N HN 0.244 nan 8.380 nan 0.000 0.424 70 I N 0.590 121.137 120.570 -0.038 0.000 2.163 70 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 70 I C 2.052 178.222 176.117 0.087 0.000 1.085 70 I CA 0.990 62.247 61.300 -0.071 0.000 1.347 70 I CB -0.290 37.511 38.000 -0.332 0.000 1.044 70 I HN 0.010 nan 8.210 nan 0.000 0.408 71 V N 0.513 120.441 119.914 0.024 0.000 2.358 71 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 71 V C 2.308 178.439 176.094 0.063 0.000 1.047 71 V CA 1.781 64.110 62.300 0.047 0.000 1.035 71 V CB -0.603 31.222 31.823 0.004 0.000 0.658 71 V HN 0.419 nan 8.190 nan 0.000 0.452 72 E N -0.124 120.094 120.200 0.031 0.000 2.204 72 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 72 E C 1.975 178.571 176.600 -0.006 0.000 0.989 72 E CA 0.748 57.153 56.400 0.008 0.000 0.824 72 E CB -0.185 29.515 29.700 -0.000 0.000 0.756 72 E HN 0.630 nan 8.360 nan 0.000 0.477 73 N N -0.022 118.668 118.700 -0.017 0.000 2.521 73 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 73 N C -0.490 174.796 175.510 -0.373 0.000 1.146 73 N CA 0.171 53.121 53.050 -0.166 0.000 0.893 73 N CB 0.253 38.626 38.487 -0.190 0.000 0.975 73 N HN 0.122 nan 8.380 nan 0.000 0.451 74 H N -1.079 118.009 119.070 0.030 0.000 2.690 74 H HA 0.252 4.808 4.556 -0.000 0.000 0.368 74 H C -0.107 175.210 175.328 -0.019 0.000 1.150 74 H CA -0.630 55.444 56.048 0.044 0.000 1.174 74 H CB 1.847 31.646 29.762 0.062 0.000 1.684 74 H HN -0.027 nan 8.280 nan 0.000 0.538 75 E N 0.933 121.164 120.200 0.051 0.000 2.364 75 E HA 0.063 4.413 4.350 -0.000 0.000 0.196 75 E C -0.642 175.678 176.600 -0.466 0.000 0.990 75 E CA 0.411 56.637 56.400 -0.290 0.000 0.886 75 E CB 0.588 29.986 29.700 -0.503 0.000 0.866 75 E HN 0.426 nan 8.360 nan 0.000 0.493 76 Y N -0.278 120.136 120.300 0.190 0.000 2.492 76 Y HA 0.491 5.041 4.550 -0.000 0.000 0.346 76 Y C -0.398 175.571 175.900 0.115 0.000 0.997 76 Y CA -0.889 57.321 58.100 0.183 0.000 1.025 76 Y CB 1.504 39.969 38.460 0.009 0.000 1.263 76 Y HN -0.199 nan 8.280 nan 0.000 0.454 77 I N 4.655 125.426 120.570 0.334 0.000 2.439 77 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 77 I C -1.479 174.788 176.117 0.250 0.000 1.021 77 I CA -0.687 60.707 61.300 0.158 0.000 1.091 77 I CB 1.361 39.401 38.000 0.066 0.000 1.242 77 I HN 0.330 nan 8.210 nan 0.000 0.439 78 L N 7.287 128.595 121.223 0.142 0.000 2.307 78 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 78 L C -0.113 176.819 176.870 0.103 0.000 1.023 78 L CA -0.670 54.296 54.840 0.210 0.000 0.810 78 L CB 1.775 43.903 42.059 0.114 0.000 1.231 78 L HN 0.221 nan 8.230 nan 0.000 0.423 79 V N 4.969 124.983 119.914 0.167 0.000 2.320 79 V HA 0.507 4.627 4.120 -0.000 0.000 0.265 79 V C -0.473 175.676 176.094 0.092 0.000 1.048 79 V CA -0.394 61.950 62.300 0.073 0.000 0.865 79 V CB 1.028 32.895 31.823 0.073 0.000 1.043 79 V HN 0.539 nan 8.190 nan 0.000 0.474 80 L N 8.501 129.689 121.223 -0.057 0.000 2.580 80 L HA 0.706 5.046 4.340 -0.000 0.000 0.266 80 L C -2.859 173.851 176.870 -0.267 0.000 0.955 80 L CA -1.310 53.417 54.840 -0.187 0.000 0.886 80 L CB 2.678 44.499 42.059 -0.397 0.000 1.263 80 L HN 0.314 nan 8.230 nan 0.000 0.406 81 P HA 0.459 nan 4.420 nan 0.000 0.277 81 P C -1.290 175.970 177.300 -0.066 0.000 1.240 81 P CA -0.402 62.610 63.100 -0.147 0.000 0.798 81 P CB 1.190 32.808 31.700 -0.136 0.000 0.979 82 A N 1.908 124.724 122.820 -0.005 0.000 2.249 82 A HA 0.537 4.857 4.320 -0.000 0.000 0.314 82 A C 0.434 178.038 177.584 0.034 0.000 1.290 82 A CA -0.308 51.745 52.037 0.026 0.000 0.893 82 A CB -0.121 18.919 19.000 0.068 0.000 1.165 82 A HN 0.556 nan 8.150 nan 0.000 0.530 83 S N 2.079 117.793 115.700 0.023 0.000 2.617 83 S HA 0.518 4.988 4.470 -0.000 0.000 0.269 83 S C 1.337 175.978 174.600 0.068 0.000 1.292 83 S CA -0.088 58.133 58.200 0.036 0.000 1.010 83 S CB 1.333 64.542 63.200 0.015 0.000 0.944 83 S HN 1.516 nan 8.310 nan 0.000 0.536 84 A N 1.854 124.726 122.820 0.086 0.000 1.908 84 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 84 A C 2.187 179.812 177.584 0.067 0.000 1.181 84 A CA 1.831 53.925 52.037 0.096 0.000 0.627 84 A CB -1.418 17.642 19.000 0.101 0.000 0.818 84 A HN 0.993 nan 8.150 nan 0.000 0.445 85 N N -0.828 117.906 118.700 0.056 0.000 2.043 85 N HA -0.168 4.572 4.740 -0.000 0.000 0.193 85 N C 1.666 177.198 175.510 0.037 0.000 1.037 85 N CA 2.178 55.255 53.050 0.044 0.000 0.851 85 N CB -0.267 38.245 38.487 0.042 0.000 1.027 85 N HN 0.401 nan 8.380 nan 0.000 0.422 86 T N 1.472 116.047 114.554 0.036 0.000 2.821 86 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 86 T C 2.030 176.750 174.700 0.033 0.000 1.046 86 T CA 0.718 62.837 62.100 0.030 0.000 1.139 86 T CB -0.046 68.838 68.868 0.026 0.000 0.871 86 T HN 0.236 nan 8.240 nan 0.000 0.454 87 I N 1.454 122.051 120.570 0.045 0.000 2.179 87 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 87 I C 2.179 178.316 176.117 0.034 0.000 1.088 87 I CA 1.428 62.757 61.300 0.049 0.000 1.357 87 I CB -0.410 37.635 38.000 0.075 0.000 1.051 87 I HN 0.316 nan 8.210 nan 0.000 0.409 88 N N 0.333 119.052 118.700 0.033 0.000 2.244 88 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 88 N C 1.748 177.266 175.510 0.013 0.000 1.016 88 N CA 0.730 53.794 53.050 0.024 0.000 0.866 88 N CB 0.066 38.571 38.487 0.031 0.000 0.980 88 N HN 0.298 nan 8.380 nan 0.000 0.430 89 K N 0.780 121.188 120.400 0.014 0.000 2.062 89 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 89 K C 1.883 178.484 176.600 0.001 0.000 1.051 89 K CA 0.820 57.110 56.287 0.006 0.000 0.941 89 K CB -0.041 32.465 32.500 0.010 0.000 0.719 89 K HN 0.181 nan 8.250 nan 0.000 0.440 90 I N 1.136 121.710 120.570 0.007 0.000 2.179 90 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 90 I C 2.497 178.609 176.117 -0.008 0.000 1.088 90 I CA 1.152 62.455 61.300 0.004 0.000 1.357 90 I CB -0.430 37.580 38.000 0.017 0.000 1.051 90 I HN 0.132 nan 8.210 nan 0.000 0.409 91 A N 0.781 123.599 122.820 -0.003 0.000 1.978 91 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 91 A C 1.802 179.372 177.584 -0.023 0.000 1.170 91 A CA 2.139 54.168 52.037 -0.012 0.000 0.636 91 A CB -0.827 18.170 19.000 -0.004 0.000 0.810 91 A HN 0.513 nan 8.150 nan 0.000 0.448 92 N N -1.416 117.272 118.700 -0.020 0.000 2.270 92 N HA 0.336 5.076 4.740 -0.000 0.000 0.198 92 N C 0.890 176.379 175.510 -0.034 0.000 1.117 92 N CA 0.714 53.748 53.050 -0.026 0.000 0.845 92 N CB 0.446 38.921 38.487 -0.021 0.000 0.980 92 N HN 0.553 nan 8.380 nan 0.000 0.486 93 G N 0.801 109.578 108.800 -0.038 0.000 2.153 93 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 93 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 93 G C 0.023 174.906 174.900 -0.029 0.000 0.994 93 G CA -0.154 44.919 45.100 -0.044 0.000 0.698 93 G HN 0.305 nan 8.290 nan 0.000 0.521 94 I N 0.808 121.366 120.570 -0.019 0.000 2.416 94 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 94 I C 1.052 177.165 176.117 -0.006 0.000 1.051 94 I CA -0.174 61.119 61.300 -0.013 0.000 1.375 94 I CB 0.936 38.930 38.000 -0.010 0.000 1.407 94 I HN 0.388 nan 8.210 nan 0.000 0.516 95 C N 2.021 121.318 119.300 -0.004 0.000 3.498 95 C HA 0.347 4.807 4.460 -0.000 0.000 0.218 95 C C 0.335 175.327 174.990 0.004 0.000 1.284 95 C CA -0.905 58.113 59.018 0.001 0.000 1.343 95 C CB -0.902 26.837 27.740 -0.001 0.000 1.825 95 C HN 0.794 nan 8.230 nan 0.000 0.518 96 D N 0.644 121.048 120.400 0.007 0.000 2.358 96 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 96 D C 0.239 176.549 176.300 0.016 0.000 1.123 96 D CA 0.228 54.234 54.000 0.010 0.000 0.833 96 D CB -0.099 40.706 40.800 0.009 0.000 0.946 96 D HN 0.740 nan 8.370 nan 0.000 0.505 97 N N -1.239 117.472 118.700 0.018 0.000 2.708 97 N HA 0.152 4.892 4.740 -0.000 0.000 0.257 97 N C 0.173 175.696 175.510 0.021 0.000 1.373 97 N CA -0.987 52.078 53.050 0.025 0.000 0.843 97 N CB 0.942 39.450 38.487 0.035 0.000 1.503 97 N HN -0.127 nan 8.380 nan 0.000 0.504 98 L N 0.384 121.623 121.223 0.026 0.000 2.042 98 L HA 0.090 4.430 4.340 -0.000 0.000 0.210 98 L C 1.765 178.635 176.870 -0.001 0.000 1.076 98 L CA 1.501 56.350 54.840 0.014 0.000 0.749 98 L CB -0.862 41.213 42.059 0.027 0.000 0.893 98 L HN 0.761 nan 8.230 nan 0.000 0.432 99 L N -0.991 120.238 121.223 0.010 0.000 1.989 99 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 99 L C 2.481 179.347 176.870 -0.007 0.000 1.071 99 L CA 2.350 57.187 54.840 -0.005 0.000 0.749 99 L CB -0.668 41.396 42.059 0.008 0.000 0.890 99 L HN 0.588 nan 8.230 nan 0.000 0.431 100 T N -4.871 109.686 114.554 0.005 0.000 2.915 100 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 100 T C 1.681 176.383 174.700 0.003 0.000 1.071 100 T CA 1.491 63.595 62.100 0.006 0.000 1.132 100 T CB -0.833 68.041 68.868 0.010 0.000 0.878 100 T HN 0.350 nan 8.240 nan 0.000 0.479 101 T N 1.708 116.263 114.554 0.000 0.000 2.777 101 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 101 T C 2.103 176.801 174.700 -0.003 0.000 1.040 101 T CA 0.996 63.096 62.100 -0.001 0.000 1.141 101 T CB -0.513 68.354 68.868 -0.002 0.000 0.868 101 T HN 0.233 nan 8.240 nan 0.000 0.444 102 V N 0.801 120.704 119.914 -0.019 0.000 2.427 102 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 102 V C 2.745 178.835 176.094 -0.006 0.000 1.051 102 V CA 1.295 63.575 62.300 -0.033 0.000 1.048 102 V CB -0.620 31.156 31.823 -0.080 0.000 0.666 102 V HN 0.602 nan 8.190 nan 0.000 0.456 103 C N -0.553 118.749 119.300 0.003 0.000 2.435 103 C HA -0.082 4.378 4.460 -0.000 0.000 0.279 103 C C 2.641 177.669 174.990 0.064 0.000 1.321 103 C CA 1.076 60.110 59.018 0.027 0.000 1.752 103 C CB -0.982 26.770 27.740 0.021 0.000 1.959 103 C HN 0.657 nan 8.230 nan 0.000 0.500 104 L N 0.735 121.987 121.223 0.049 0.000 2.072 104 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 104 L C 2.506 179.459 176.870 0.137 0.000 1.079 104 L CA 2.008 56.882 54.840 0.056 0.000 0.752 104 L CB -0.705 41.360 42.059 0.010 0.000 0.906 104 L HN 0.230 nan 8.230 nan 0.000 0.436 105 T N -0.590 114.024 114.554 0.099 0.000 2.821 105 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 105 T C 1.264 176.041 174.700 0.128 0.000 1.046 105 T CA 1.216 63.384 62.100 0.114 0.000 1.139 105 T CB -0.474 68.421 68.868 0.046 0.000 0.871 105 T HN 0.558 nan 8.240 nan 0.000 0.454 106 G N 0.705 109.552 108.800 0.077 0.000 3.959 106 G HA2 0.305 4.265 3.960 -0.000 0.000 0.298 106 G HA3 0.305 4.265 3.960 -0.000 0.000 0.298 106 G C 0.844 175.718 174.900 -0.043 0.000 1.211 106 G CA -0.402 44.689 45.100 -0.015 0.000 1.001 106 G HN 0.617 nan 8.290 nan 0.000 0.561 107 Y N -0.492 119.782 120.300 -0.043 0.000 2.241 107 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 107 Y C 2.186 178.033 175.900 -0.089 0.000 1.166 107 Y CA 1.396 59.460 58.100 -0.060 0.000 1.203 107 Y CB -0.335 38.095 38.460 -0.050 0.000 0.977 107 Y HN 0.351 nan 8.280 nan 0.000 0.529 108 Q N 0.725 120.069 119.800 -0.761 0.000 2.369 108 Q HA -0.031 4.309 4.340 -0.000 0.000 0.206 108 Q C 0.945 176.756 176.000 -0.315 0.000 0.963 108 Q CA 1.278 56.745 55.803 -0.559 0.000 0.894 108 Q CB -0.026 28.331 28.738 -0.636 0.000 0.965 108 Q HN 0.623 nan 8.270 nan 0.000 0.475 109 K N -0.236 120.023 120.400 -0.234 0.000 2.478 109 K HA 0.174 4.494 4.320 -0.000 0.000 0.205 109 K C -0.753 175.786 176.600 -0.102 0.000 1.033 109 K CA -0.302 55.916 56.287 -0.115 0.000 1.091 109 K CB 0.781 33.270 32.500 -0.019 0.000 0.844 109 K HN -0.044 nan 8.250 nan 0.000 0.507 110 L N 1.365 122.445 121.223 -0.239 0.000 2.331 110 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 110 L C -0.987 175.639 176.870 -0.406 0.000 1.106 110 L CA -0.026 54.718 54.840 -0.160 0.000 0.824 110 L CB 0.109 42.129 42.059 -0.065 0.000 1.142 110 L HN -0.029 nan 8.230 nan 0.000 0.443 111 F N 5.698 125.708 119.950 0.099 0.000 2.499 111 F HA 0.495 5.022 4.527 -0.000 0.000 0.333 111 F C -0.083 175.751 175.800 0.056 0.000 1.138 111 F CA -0.500 57.577 58.000 0.128 0.000 0.945 111 F CB 1.131 40.278 39.000 0.246 0.000 1.181 111 F HN 0.182 nan 8.300 nan 0.000 0.435 112 I N 4.098 124.703 120.570 0.058 0.000 2.339 112 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 112 I C -1.083 174.872 176.117 -0.269 0.000 0.994 112 I CA -0.568 60.724 61.300 -0.012 0.000 1.191 112 I CB 1.159 39.178 38.000 0.032 0.000 1.343 112 I HN 0.406 nan 8.210 nan 0.000 0.458 113 F N 7.175 127.121 119.950 -0.006 0.000 2.307 113 F HA 0.402 4.928 4.527 -0.000 0.000 0.369 113 F C -2.221 173.529 175.800 -0.083 0.000 1.076 113 F CA -2.509 55.421 58.000 -0.117 0.000 1.149 113 F CB 0.590 39.423 39.000 -0.280 0.000 1.410 113 F HN 0.200 nan 8.300 nan 0.000 0.481 114 P HA 0.004 nan 4.420 nan 0.000 0.265 114 P C -0.532 176.759 177.300 -0.014 0.000 1.193 114 P CA 0.049 63.190 63.100 0.067 0.000 0.765 114 P CB 0.582 32.358 31.700 0.127 0.000 0.823 115 N N 3.580 122.282 118.700 0.003 0.000 2.478 115 N HA 0.540 5.280 4.740 -0.000 0.000 0.291 115 N C -1.257 174.260 175.510 0.010 0.000 1.090 115 N CA -0.354 52.679 53.050 -0.029 0.000 0.911 115 N CB 1.001 39.464 38.487 -0.040 0.000 1.546 115 N HN 0.452 nan 8.380 nan 0.000 0.500 116 M N 0.314 119.920 119.600 0.010 0.000 3.118 116 M HA 0.350 4.830 4.480 -0.000 0.000 0.276 116 M C -1.862 174.468 176.300 0.050 0.000 1.099 116 M CA -0.869 54.465 55.300 0.056 0.000 0.802 116 M CB 0.758 33.433 32.600 0.125 0.000 1.618 116 M HN 0.100 nan 8.290 nan 0.000 0.535 117 N N 0.856 119.596 118.700 0.067 0.000 2.441 117 N HA 0.227 4.967 4.740 -0.000 0.000 0.251 117 N C 0.656 176.229 175.510 0.105 0.000 1.242 117 N CA -0.128 52.957 53.050 0.060 0.000 0.898 117 N CB 0.885 39.405 38.487 0.054 0.000 1.100 117 N HN 0.680 nan 8.380 nan 0.000 0.443 118 I N 2.241 122.860 120.570 0.081 0.000 2.335 118 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 118 I C 2.233 178.457 176.117 0.180 0.000 1.129 118 I CA 1.479 62.861 61.300 0.137 0.000 1.402 118 I CB -0.200 37.846 38.000 0.077 0.000 1.069 118 I HN 0.588 nan 8.210 nan 0.000 0.424 119 R N -0.076 120.490 120.500 0.111 0.000 2.081 119 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 119 R C 2.187 178.545 176.300 0.097 0.000 1.131 119 R CA 1.898 58.049 56.100 0.086 0.000 0.960 119 R CB -0.270 30.063 30.300 0.055 0.000 0.856 119 R HN 0.340 nan 8.270 nan 0.000 0.436 120 M N -0.665 119.008 119.600 0.121 0.000 2.175 120 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 120 M C 2.114 178.505 176.300 0.152 0.000 1.063 120 M CA 1.485 56.857 55.300 0.120 0.000 1.119 120 M CB -0.515 32.162 32.600 0.128 0.000 1.377 120 M HN 0.376 nan 8.290 nan 0.000 0.415 121 W N 1.195 122.498 121.300 0.006 0.000 2.364 121 W HA -0.143 4.517 4.660 -0.000 0.000 0.281 121 W C 1.632 178.143 176.519 -0.014 0.000 1.219 121 W CA 1.568 58.913 57.345 -0.000 0.000 1.220 121 W CB -0.242 29.219 29.460 0.002 0.000 1.127 121 W HN 0.266 nan 8.180 nan 0.000 0.556 122 G N 0.641 109.436 108.800 -0.008 0.000 2.813 122 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.209 122 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.209 122 G C 0.636 175.427 174.900 -0.180 0.000 1.150 122 G CA -0.316 44.708 45.100 -0.126 0.000 0.785 122 G HN 0.111 nan 8.290 nan 0.000 0.535 123 N N 1.247 119.858 118.700 -0.150 0.000 2.411 123 N HA 0.031 4.771 4.740 -0.000 0.000 0.261 123 N C -1.347 173.982 175.510 -0.301 0.000 1.248 123 N CA -1.018 51.934 53.050 -0.164 0.000 0.885 123 N CB 1.771 40.233 38.487 -0.042 0.000 1.062 123 N HN -0.078 nan 8.380 nan 0.000 0.471 124 P HA -0.127 nan 4.420 nan 0.000 0.215 124 P C 0.911 177.891 177.300 -0.534 0.000 1.157 124 P CA 1.610 64.355 63.100 -0.592 0.000 0.874 124 P CB -0.029 31.152 31.700 -0.865 0.000 0.790 125 F N -1.308 118.594 119.950 -0.081 0.000 2.186 125 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 125 F C 2.277 178.024 175.800 -0.089 0.000 1.090 125 F CA 0.369 58.327 58.000 -0.071 0.000 1.307 125 F CB -1.373 37.598 39.000 -0.049 0.000 1.019 125 F HN -0.137 nan 8.300 nan 0.000 0.489 126 L N 0.332 121.560 121.223 0.007 0.000 2.017 126 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 126 L C 2.392 179.161 176.870 -0.169 0.000 1.073 126 L CA 1.827 56.629 54.840 -0.064 0.000 0.745 126 L CB -0.928 41.069 42.059 -0.103 0.000 0.894 126 L HN 0.033 nan 8.230 nan 0.000 0.432 127 Q N 0.202 119.840 119.800 -0.272 0.000 2.124 127 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 127 Q C 2.245 178.138 176.000 -0.180 0.000 0.977 127 Q CA 1.622 57.239 55.803 -0.309 0.000 0.850 127 Q CB -0.317 28.209 28.738 -0.353 0.000 0.901 127 Q HN 0.613 nan 8.270 nan 0.000 0.429 128 K N 0.357 120.682 120.400 -0.125 0.000 2.097 128 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 128 K C 1.757 178.331 176.600 -0.043 0.000 1.050 128 K CA 1.097 57.344 56.287 -0.067 0.000 0.938 128 K CB -0.125 32.361 32.500 -0.023 0.000 0.718 128 K HN 0.329 nan 8.250 nan 0.000 0.442 129 N N 0.734 119.414 118.700 -0.034 0.000 2.270 129 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 129 N C 1.839 177.332 175.510 -0.028 0.000 1.016 129 N CA 0.536 53.575 53.050 -0.019 0.000 0.870 129 N CB 0.026 38.512 38.487 -0.002 0.000 0.979 129 N HN 0.077 nan 8.380 nan 0.000 0.431 130 I N 1.092 121.628 120.570 -0.057 0.000 2.315 130 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 130 I C 1.365 177.466 176.117 -0.026 0.000 1.117 130 I CA 1.013 62.289 61.300 -0.040 0.000 1.404 130 I CB -0.136 37.809 38.000 -0.092 0.000 1.071 130 I HN 0.121 nan 8.210 nan 0.000 0.419 131 D N 0.607 120.981 120.400 -0.044 0.000 2.117 131 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 131 D C 2.008 178.297 176.300 -0.018 0.000 0.982 131 D CA 0.991 54.973 54.000 -0.030 0.000 0.828 131 D CB -0.291 40.484 40.800 -0.041 0.000 0.967 131 D HN 0.152 nan 8.370 nan 0.000 0.464 132 L N 0.706 121.916 121.223 -0.020 0.000 2.042 132 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 132 L C 2.145 179.008 176.870 -0.012 0.000 1.076 132 L CA 1.347 56.177 54.840 -0.017 0.000 0.749 132 L CB -0.526 41.523 42.059 -0.018 0.000 0.893 132 L HN 0.006 nan 8.230 nan 0.000 0.432 133 L N -0.799 120.420 121.223 -0.006 0.000 2.017 133 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 133 L C 2.616 179.491 176.870 0.008 0.000 1.073 133 L CA 1.598 56.440 54.840 0.003 0.000 0.745 133 L CB -0.559 41.508 42.059 0.013 0.000 0.894 133 L HN 0.214 nan 8.230 nan 0.000 0.432 134 K N 0.098 120.505 120.400 0.012 0.000 2.057 134 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 134 K C 1.601 178.206 176.600 0.008 0.000 1.049 134 K CA 1.662 57.959 56.287 0.017 0.000 0.931 134 K CB -0.317 32.198 32.500 0.025 0.000 0.714 134 K HN 0.421 nan 8.250 nan 0.000 0.440 135 N N 0.750 119.451 118.700 0.002 0.000 2.571 135 N HA -0.042 4.698 4.740 -0.000 0.000 0.189 135 N C 0.318 175.828 175.510 -0.000 0.000 1.154 135 N CA 0.107 53.157 53.050 -0.001 0.000 0.907 135 N CB 0.164 38.647 38.487 -0.006 0.000 0.977 135 N HN 0.159 nan 8.380 nan 0.000 0.449 136 N N 0.729 119.431 118.700 0.003 0.000 2.365 136 N HA 0.036 4.776 4.740 -0.000 0.000 0.257 136 N C -0.980 174.550 175.510 0.033 0.000 1.287 136 N CA 0.119 53.175 53.050 0.011 0.000 0.882 136 N CB 0.937 39.420 38.487 -0.007 0.000 1.250 136 N HN 0.004 nan 8.380 nan 0.000 0.507 137 D N -0.157 120.252 120.400 0.014 0.000 2.945 137 D HA -0.133 4.507 4.640 -0.000 0.000 0.225 137 D C -0.742 175.540 176.300 -0.031 0.000 1.158 137 D CA 0.656 54.653 54.000 -0.005 0.000 0.805 137 D CB -0.908 39.892 40.800 0.001 0.000 1.098 137 D HN 0.040 nan 8.370 nan 0.000 0.426 138 V N 0.801 120.705 119.914 -0.017 0.000 2.370 138 V HA 0.199 4.319 4.120 -0.000 0.000 0.279 138 V C 0.569 176.629 176.094 -0.055 0.000 1.029 138 V CA -0.770 61.501 62.300 -0.048 0.000 0.870 138 V CB 1.732 33.557 31.823 0.003 0.000 0.984 138 V HN -0.058 nan 8.190 nan 0.000 0.451 139 K N 4.390 124.701 120.400 -0.148 0.000 2.378 139 K HA 0.320 4.640 4.320 -0.000 0.000 0.288 139 K C -0.615 176.106 176.600 0.202 0.000 1.057 139 K CA -0.043 56.235 56.287 -0.015 0.000 0.971 139 K CB 1.140 33.473 32.500 -0.279 0.000 0.975 139 K HN 0.411 nan 8.250 nan 0.000 0.475 140 V N 5.048 125.118 119.914 0.261 0.000 2.350 140 V HA 0.117 4.237 4.120 -0.000 0.000 0.285 140 V C -0.294 175.812 176.094 0.019 0.000 1.014 140 V CA -1.147 61.229 62.300 0.126 0.000 0.831 140 V CB 0.604 32.483 31.823 0.094 0.000 1.000 140 V HN 0.601 nan 8.190 nan 0.000 0.433 141 Y N 3.526 123.451 120.300 -0.625 0.000 2.480 141 Y HA 0.185 4.735 4.550 -0.000 0.000 0.338 141 Y C 0.988 176.653 175.900 -0.393 0.000 1.220 141 Y CA 0.440 57.922 58.100 -1.029 0.000 1.430 141 Y CB 0.961 38.540 38.460 -1.469 0.000 1.311 141 Y HN 0.619 nan 8.280 nan 0.000 0.575 142 S N 8.432 123.711 115.700 -0.702 0.000 2.416 142 S HA 0.255 4.725 4.470 -0.000 0.000 0.287 142 S C -2.493 171.895 174.600 -0.354 0.000 1.139 142 S CA -1.193 56.784 58.200 -0.370 0.000 1.058 142 S CB 0.444 63.461 63.200 -0.304 0.000 0.967 142 S HN 0.504 nan 8.310 nan 0.000 0.495 143 P HA -0.005 nan 4.420 nan 0.000 0.263 143 P C -0.518 176.694 177.300 -0.148 0.000 1.175 143 P CA 0.149 63.116 63.100 -0.221 0.000 0.761 143 P CB 0.374 31.652 31.700 -0.704 0.000 0.794 144 D N 3.015 123.414 120.400 -0.002 0.000 2.264 144 D HA 0.251 4.891 4.640 -0.000 0.000 0.249 144 D C 0.207 176.474 176.300 -0.055 0.000 1.070 144 D CA 0.209 54.207 54.000 -0.002 0.000 0.912 144 D CB 0.617 41.463 40.800 0.077 0.000 1.193 144 D HN 0.161 nan 8.370 nan 0.000 0.427 145 M N 2.065 121.639 119.600 -0.043 0.000 2.336 145 M HA 0.384 4.864 4.480 -0.000 0.000 0.342 145 M C 0.052 176.349 176.300 -0.006 0.000 1.128 145 M CA -0.414 54.864 55.300 -0.037 0.000 1.016 145 M CB 1.367 33.947 32.600 -0.034 0.000 1.665 145 M HN 0.371 nan 8.290 nan 0.000 0.445 146 N N 0.504 119.208 118.700 0.008 0.000 3.411 146 N HA 0.183 4.923 4.740 -0.000 0.000 0.312 146 N C -1.605 173.936 175.510 0.053 0.000 1.454 146 N CA -0.605 52.461 53.050 0.027 0.000 0.863 146 N CB 1.300 39.804 38.487 0.028 0.000 1.747 146 N HN 0.330 nan 8.380 nan 0.000 0.474 147 K N 1.475 121.921 120.400 0.077 0.000 2.378 147 K HA 0.262 4.582 4.320 -0.000 0.000 0.288 147 K C -0.164 176.558 176.600 0.203 0.000 1.057 147 K CA 0.079 56.454 56.287 0.147 0.000 0.971 147 K CB -0.067 32.519 32.500 0.144 0.000 0.975 147 K HN 0.576 nan 8.250 nan 0.000 0.475 148 S N 2.317 118.132 115.700 0.192 0.000 2.570 148 S HA 0.543 5.013 4.470 -0.000 0.000 0.286 148 S C -0.819 173.834 174.600 0.088 0.000 1.099 148 S CA -0.966 57.331 58.200 0.161 0.000 0.913 148 S CB 1.121 64.365 63.200 0.073 0.000 1.085 148 S HN 0.391 nan 8.310 nan 0.000 0.480 149 F N 2.936 122.771 119.950 -0.192 0.000 2.390 149 F HA 0.365 4.892 4.527 -0.000 0.000 0.361 149 F C 0.380 176.048 175.800 -0.221 0.000 1.124 149 F CA -0.771 56.949 58.000 -0.467 0.000 1.149 149 F CB 0.654 39.298 39.000 -0.592 0.000 1.160 149 F HN 0.791 nan 8.300 nan 0.000 0.501 150 E N 6.338 126.168 120.200 -0.616 0.000 2.167 150 E HA 0.206 4.556 4.350 -0.000 0.000 0.284 150 E C 1.202 177.435 176.600 -0.611 0.000 1.016 150 E CA -0.447 55.700 56.400 -0.422 0.000 0.817 150 E CB 1.127 30.673 29.700 -0.256 0.000 1.080 150 E HN 0.836 nan 8.360 nan 0.000 0.397 151 I N 0.594 120.980 120.570 -0.308 0.000 2.454 151 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 151 I C 1.506 177.522 176.117 -0.168 0.000 1.156 151 I CA 0.836 62.024 61.300 -0.187 0.000 1.433 151 I CB -0.344 37.659 38.000 0.004 0.000 1.082 151 I HN 0.358 nan 8.210 nan 0.000 0.432 152 S N 2.003 117.613 115.700 -0.151 0.000 2.354 152 S HA -0.188 4.282 4.470 -0.000 0.000 0.219 152 S C 2.180 176.704 174.600 -0.127 0.000 1.035 152 S CA 2.315 60.452 58.200 -0.105 0.000 1.037 152 S CB -0.501 62.649 63.200 -0.083 0.000 0.956 152 S HN 0.799 nan 8.310 nan 0.000 0.428 153 S N 0.111 115.702 115.700 -0.183 0.000 2.478 153 S HA 0.346 4.816 4.470 -0.000 0.000 0.222 153 S C 1.523 175.991 174.600 -0.220 0.000 1.008 153 S CA 0.675 58.776 58.200 -0.165 0.000 0.928 153 S CB -0.200 62.914 63.200 -0.144 0.000 0.781 153 S HN 0.979 nan 8.310 nan 0.000 0.518 154 G N 1.697 110.219 108.800 -0.463 0.000 2.176 154 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 154 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 154 G C -0.094 174.558 174.900 -0.414 0.000 1.024 154 G CA -0.001 44.749 45.100 -0.582 0.000 0.755 154 G HN 0.628 nan 8.290 nan 0.000 0.507 155 R N -1.238 118.974 120.500 -0.480 0.000 2.711 155 R HA 0.521 4.861 4.340 -0.000 0.000 0.284 155 R C -0.856 175.314 176.300 -0.218 0.000 0.968 155 R CA -0.964 55.029 56.100 -0.177 0.000 0.924 155 R CB 1.250 31.497 30.300 -0.087 0.000 1.162 155 R HN 0.150 nan 8.270 nan 0.000 0.465 156 Y N 2.022 122.357 120.300 0.059 0.000 2.556 156 Y HA 0.178 4.728 4.550 -0.000 0.000 0.352 156 Y C 0.423 176.339 175.900 0.026 0.000 1.006 156 Y CA 0.333 58.487 58.100 0.091 0.000 1.277 156 Y CB 0.467 39.005 38.460 0.130 0.000 1.136 156 Y HN 0.178 nan 8.280 nan 0.000 0.523 157 K N 1.822 122.267 120.400 0.075 0.000 2.295 157 K HA 0.312 4.632 4.320 -0.000 0.000 0.239 157 K C -0.738 175.894 176.600 0.054 0.000 0.991 157 K CA -1.374 54.942 56.287 0.048 0.000 0.845 157 K CB 1.423 33.918 32.500 -0.009 0.000 1.197 157 K HN 0.421 nan 8.250 nan 0.000 0.441 158 N N 1.615 120.340 118.700 0.041 0.000 2.497 158 N HA 0.139 4.878 4.740 -0.000 0.000 0.268 158 N C -0.786 174.734 175.510 0.016 0.000 1.171 158 N CA 0.471 53.541 53.050 0.034 0.000 0.948 158 N CB 0.359 38.862 38.487 0.026 0.000 1.069 158 N HN 0.449 nan 8.380 nan 0.000 0.460 159 N N 1.204 119.910 118.700 0.010 0.000 3.339 159 N HA 0.315 5.055 4.740 -0.000 0.000 0.275 159 N C -1.287 174.205 175.510 -0.031 0.000 1.514 159 N CA -0.551 52.494 53.050 -0.009 0.000 0.879 159 N CB 0.955 39.437 38.487 -0.008 0.000 1.557 159 N HN 0.235 nan 8.380 nan 0.000 0.524 160 I N 1.468 121.998 120.570 -0.066 0.000 2.648 160 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 160 I C 0.853 176.937 176.117 -0.056 0.000 1.153 160 I CA 0.489 61.721 61.300 -0.114 0.000 1.426 160 I CB 0.684 38.563 38.000 -0.202 0.000 1.381 160 I HN 0.512 nan 8.210 nan 0.000 0.571 161 T N 3.983 118.512 114.554 -0.041 0.000 2.930 161 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 161 T C -0.116 174.582 174.700 -0.003 0.000 1.052 161 T CA -1.206 60.893 62.100 -0.002 0.000 1.017 161 T CB 1.702 70.584 68.868 0.022 0.000 1.137 161 T HN 0.212 nan 8.240 nan 0.000 0.511 162 M N 2.667 122.277 119.600 0.016 0.000 2.243 162 M HA 0.304 4.784 4.480 -0.000 0.000 0.341 162 M C -2.078 174.231 176.300 0.016 0.000 1.130 162 M CA -2.373 52.937 55.300 0.016 0.000 1.162 162 M CB -0.204 32.447 32.600 0.085 0.000 1.497 162 M HN 0.568 nan 8.290 nan 0.000 0.456 163 P HA 0.149 nan 4.420 nan 0.000 0.280 163 P C -1.058 176.226 177.300 -0.026 0.000 1.244 163 P CA -0.487 62.553 63.100 -0.099 0.000 0.784 163 P CB 0.148 31.596 31.700 -0.421 0.000 0.913 164 N N 2.561 121.243 118.700 -0.030 0.000 2.399 164 N HA 0.021 4.761 4.740 -0.000 0.000 0.250 164 N C 1.273 176.733 175.510 -0.084 0.000 1.272 164 N CA -0.552 52.456 53.050 -0.069 0.000 0.928 164 N CB 0.233 38.689 38.487 -0.052 0.000 1.158 164 N HN 0.401 nan 8.380 nan 0.000 0.463 165 I N -0.627 119.865 120.570 -0.132 0.000 2.264 165 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 165 I C 1.197 177.264 176.117 -0.085 0.000 1.111 165 I CA 1.661 62.891 61.300 -0.116 0.000 1.382 165 I CB -0.074 37.848 38.000 -0.131 0.000 1.060 165 I HN 0.537 nan 8.210 nan 0.000 0.418 166 E N 1.149 121.315 120.200 -0.056 0.000 2.058 166 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 166 E C 1.856 178.466 176.600 0.016 0.000 0.997 166 E CA 2.117 58.500 56.400 -0.029 0.000 0.801 166 E CB -0.521 29.176 29.700 -0.004 0.000 0.746 166 E HN 0.627 nan 8.360 nan 0.000 0.450 167 N N -0.283 118.449 118.700 0.053 0.000 2.166 167 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 167 N C 1.664 177.284 175.510 0.184 0.000 1.019 167 N CA 0.921 54.070 53.050 0.164 0.000 0.856 167 N CB 0.074 38.691 38.487 0.217 0.000 0.993 167 N HN -0.055 nan 8.380 nan 0.000 0.426 168 V N 1.639 121.554 119.914 0.001 0.000 2.261 168 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 168 V C 2.228 178.354 176.094 0.053 0.000 1.047 168 V CA 1.460 63.718 62.300 -0.069 0.000 1.015 168 V CB -0.575 31.056 31.823 -0.320 0.000 0.642 168 V HN 0.293 nan 8.190 nan 0.000 0.446 169 L N 0.448 121.646 121.223 -0.043 0.000 2.012 169 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 169 L C 2.582 179.417 176.870 -0.058 0.000 1.073 169 L CA 2.171 56.949 54.840 -0.104 0.000 0.748 169 L CB -0.843 41.087 42.059 -0.214 0.000 0.891 169 L HN 0.482 nan 8.230 nan 0.000 0.431 170 N N 0.147 118.866 118.700 0.033 0.000 2.166 170 N HA -0.245 4.495 4.740 -0.000 0.000 0.186 170 N C 2.000 177.602 175.510 0.154 0.000 1.019 170 N CA 1.404 54.499 53.050 0.075 0.000 0.856 170 N CB -0.031 38.524 38.487 0.113 0.000 0.993 170 N HN 0.231 nan 8.380 nan 0.000 0.426 171 F N 1.302 121.329 119.950 0.129 0.000 2.259 171 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 171 F C 2.137 177.995 175.800 0.096 0.000 1.088 171 F CA 0.746 58.868 58.000 0.202 0.000 1.358 171 F CB -0.141 39.108 39.000 0.414 0.000 1.040 171 F HN -0.164 nan 8.300 nan 0.000 0.505 172 V N 0.138 120.013 119.914 -0.065 0.000 2.446 172 V HA -0.197 3.922 4.120 -0.000 0.000 0.244 172 V C 2.179 178.030 176.094 -0.405 0.000 1.039 172 V CA 1.520 63.449 62.300 -0.619 0.000 1.045 172 V CB -0.397 31.041 31.823 -0.642 0.000 0.681 172 V HN 0.288 nan 8.190 nan 0.000 0.459 173 L N -0.467 120.595 121.223 -0.267 0.000 2.375 173 L HA 0.130 4.470 4.340 -0.000 0.000 0.215 173 L C 0.724 177.550 176.870 -0.073 0.000 1.108 173 L CA 0.395 55.101 54.840 -0.223 0.000 0.830 173 L CB -0.263 41.559 42.059 -0.395 0.000 0.959 173 L HN 0.372 nan 8.230 nan 0.000 0.457 174 N N 0.000 118.671 118.700 -0.048 0.000 1.763 174 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 174 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 174 N CB 0.000 38.495 38.487 0.014 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667