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 1nf6_1_A DATA FIRST_RESID 3 DATA SEQUENCE GNREDRKAKV IEVLNKARAM ELHAIHQYMN QHYSLDDMDY GELAANMKLI DATA SEQUENCE AIDEMRHAEN FAERIKELGG EPTTQKEGKV VTGQAVPVIY ESDADQEDAT DATA SEQUENCE IEAYSQFLKV CKEQGDIVTA RLFERIIEEE QAHLTYYENI GSHIKNLGDT DATA SEQUENCE YLAKIAGTPS STGTASKGFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.899 174.900 -0.001 0.000 0.946 3 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 4 N N -0.759 117.940 118.700 -0.002 0.000 2.502 4 N HA 0.417 5.157 4.740 -0.000 0.000 0.280 4 N C 1.303 176.812 175.510 -0.001 0.000 1.223 4 N CA -0.765 52.285 53.050 -0.001 0.000 0.966 4 N CB 0.899 39.385 38.487 -0.001 0.000 1.203 4 N HN 0.323 nan 8.380 nan 0.000 0.565 5 R N -0.154 120.346 120.500 -0.000 0.000 2.154 5 R HA -0.224 4.116 4.340 -0.000 0.000 0.236 5 R C 2.252 178.551 176.300 -0.001 0.000 1.121 5 R CA 2.794 58.894 56.100 0.000 0.000 0.915 5 R CB -1.811 28.489 30.300 0.001 0.000 0.856 5 R HN 0.916 nan 8.270 nan 0.000 0.431 6 E N 1.487 121.686 120.200 -0.002 0.000 2.171 6 E HA -0.215 4.134 4.350 -0.000 0.000 0.197 6 E C 1.781 178.378 176.600 -0.005 0.000 0.997 6 E CA 1.745 58.142 56.400 -0.003 0.000 0.810 6 E CB -0.629 29.069 29.700 -0.004 0.000 0.738 6 E HN 0.411 nan 8.360 nan 0.000 0.467 7 D N -0.248 120.149 120.400 -0.005 0.000 2.084 7 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 7 D C 2.253 178.549 176.300 -0.007 0.000 0.990 7 D CA 1.198 55.194 54.000 -0.007 0.000 0.826 7 D CB -0.165 40.632 40.800 -0.005 0.000 0.971 7 D HN 0.416 nan 8.370 nan 0.000 0.453 8 R N 0.334 120.831 120.500 -0.004 0.000 2.081 8 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 8 R C 2.449 178.747 176.300 -0.003 0.000 1.131 8 R CA 1.085 57.184 56.100 -0.003 0.000 0.960 8 R CB 0.063 30.364 30.300 0.002 0.000 0.856 8 R HN 0.154 nan 8.270 nan 0.000 0.436 9 K N 0.093 120.491 120.400 -0.003 0.000 2.025 9 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 9 K C 2.193 178.787 176.600 -0.011 0.000 1.049 9 K CA 1.287 57.572 56.287 -0.003 0.000 0.933 9 K CB -0.150 32.349 32.500 -0.002 0.000 0.714 9 K HN 0.140 nan 8.250 nan 0.000 0.438 10 A N 2.123 124.935 122.820 -0.014 0.000 1.908 10 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 10 A C 1.905 179.469 177.584 -0.033 0.000 1.181 10 A CA 1.626 53.650 52.037 -0.022 0.000 0.627 10 A CB -0.317 18.672 19.000 -0.019 0.000 0.818 10 A HN 0.216 nan 8.150 nan 0.000 0.445 11 K N -0.563 119.819 120.400 -0.030 0.000 2.097 11 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 11 K C 1.840 178.405 176.600 -0.057 0.000 1.050 11 K CA 1.356 57.618 56.287 -0.041 0.000 0.938 11 K CB -0.289 32.194 32.500 -0.029 0.000 0.718 11 K HN 0.332 nan 8.250 nan 0.000 0.442 12 V N 1.618 121.510 119.914 -0.036 0.000 2.407 12 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 12 V C 2.134 178.201 176.094 -0.045 0.000 1.041 12 V CA 1.302 63.587 62.300 -0.025 0.000 1.040 12 V CB -0.329 31.504 31.823 0.016 0.000 0.671 12 V HN 0.233 nan 8.190 nan 0.000 0.455 13 I N 0.456 121.000 120.570 -0.042 0.000 2.264 13 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 13 I C 2.574 178.633 176.117 -0.097 0.000 1.111 13 I CA 2.058 63.326 61.300 -0.053 0.000 1.382 13 I CB -0.258 37.720 38.000 -0.036 0.000 1.060 13 I HN 0.452 nan 8.210 nan 0.000 0.418 14 E N 0.909 121.043 120.200 -0.110 0.000 2.051 14 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 14 E C 2.219 178.656 176.600 -0.273 0.000 0.991 14 E CA 2.268 58.578 56.400 -0.150 0.000 0.799 14 E CB 0.010 29.637 29.700 -0.121 0.000 0.748 14 E HN 0.426 nan 8.360 nan 0.000 0.449 15 V N -0.764 118.936 119.914 -0.356 0.000 2.548 15 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 15 V C 2.337 178.029 176.094 -0.670 0.000 1.055 15 V CA 1.181 63.013 62.300 -0.780 0.000 1.065 15 V CB -0.628 30.728 31.823 -0.778 0.000 0.681 15 V HN 0.224 nan 8.190 nan 0.000 0.462 16 L N 0.627 121.670 121.223 -0.299 0.000 2.083 16 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 16 L C 2.699 179.369 176.870 -0.334 0.000 1.083 16 L CA 1.768 56.424 54.840 -0.307 0.000 0.752 16 L CB -0.732 41.238 42.059 -0.149 0.000 0.899 16 L HN 0.362 nan 8.230 nan 0.000 0.433 17 N N -0.139 118.424 118.700 -0.228 0.000 2.354 17 N HA -0.108 4.632 4.740 -0.000 0.000 0.179 17 N C 1.739 177.168 175.510 -0.134 0.000 1.021 17 N CA 0.893 53.857 53.050 -0.143 0.000 0.887 17 N CB 0.141 38.572 38.487 -0.092 0.000 0.974 17 N HN 0.319 nan 8.380 nan 0.000 0.437 18 K N 0.683 120.952 120.400 -0.218 0.000 2.025 18 K HA 0.039 4.359 4.320 -0.000 0.000 0.207 18 K C 2.035 178.676 176.600 0.068 0.000 1.049 18 K CA 1.129 57.350 56.287 -0.109 0.000 0.933 18 K CB -0.066 32.293 32.500 -0.235 0.000 0.714 18 K HN 0.060 nan 8.250 nan 0.000 0.438 19 A N 1.570 124.375 122.820 -0.025 0.000 1.877 19 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 19 A C 2.107 179.693 177.584 0.003 0.000 1.186 19 A CA 1.599 53.712 52.037 0.127 0.000 0.620 19 A CB -0.503 18.201 19.000 -0.494 0.000 0.822 19 A HN 0.234 nan 8.150 nan 0.000 0.443 20 R N -0.426 119.959 120.500 -0.192 0.000 2.081 20 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 20 R C 2.291 178.682 176.300 0.151 0.000 1.131 20 R CA 1.448 57.598 56.100 0.084 0.000 0.960 20 R CB -0.426 29.908 30.300 0.057 0.000 0.856 20 R HN 0.434 nan 8.270 nan 0.000 0.436 21 A N 0.746 123.623 122.820 0.096 0.000 1.978 21 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 21 A C 2.172 179.852 177.584 0.161 0.000 1.170 21 A CA 1.616 53.718 52.037 0.109 0.000 0.636 21 A CB -0.416 18.623 19.000 0.064 0.000 0.810 21 A HN 0.380 nan 8.150 nan 0.000 0.448 22 M N -0.876 118.848 119.600 0.207 0.000 2.175 22 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 22 M C 1.930 178.396 176.300 0.277 0.000 1.063 22 M CA 1.184 56.624 55.300 0.233 0.000 1.119 22 M CB -0.276 32.500 32.600 0.295 0.000 1.377 22 M HN 0.343 nan 8.290 nan 0.000 0.415 23 E N 0.540 120.943 120.200 0.337 0.000 2.107 23 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 23 E C 2.098 178.831 176.600 0.222 0.000 0.982 23 E CA 1.085 57.682 56.400 0.329 0.000 0.809 23 E CB -0.344 29.622 29.700 0.443 0.000 0.756 23 E HN 0.540 nan 8.360 nan 0.000 0.459 24 L N 0.753 122.110 121.223 0.223 0.000 2.083 24 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 24 L C 2.797 179.834 176.870 0.279 0.000 1.083 24 L CA 1.251 56.231 54.840 0.234 0.000 0.752 24 L CB -0.669 41.510 42.059 0.199 0.000 0.899 24 L HN 0.271 nan 8.230 nan 0.000 0.433 25 H N 0.581 119.709 119.070 0.096 0.000 2.293 25 H HA -0.177 4.379 4.556 -0.000 0.000 0.300 25 H C 2.123 177.420 175.328 -0.051 0.000 1.082 25 H CA 1.748 57.810 56.048 0.024 0.000 1.308 25 H CB 0.286 30.040 29.762 -0.013 0.000 1.375 25 H HN 0.312 nan 8.280 nan 0.000 0.495 26 A N 1.156 123.883 122.820 -0.155 0.000 1.940 26 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 26 A C 2.759 179.988 177.584 -0.591 0.000 1.176 26 A CA 1.469 53.140 52.037 -0.609 0.000 0.631 26 A CB -0.793 17.971 19.000 -0.395 0.000 0.814 26 A HN 0.473 nan 8.150 nan 0.000 0.446 27 I N -1.278 119.178 120.570 -0.190 0.000 2.179 27 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 27 I C 2.410 178.416 176.117 -0.185 0.000 1.088 27 I CA 1.733 62.949 61.300 -0.140 0.000 1.357 27 I CB -0.449 37.484 38.000 -0.112 0.000 1.051 27 I HN 0.405 nan 8.210 nan 0.000 0.409 28 H N -0.643 118.327 119.070 -0.166 0.000 2.363 28 H HA -0.166 4.390 4.556 -0.000 0.000 0.301 28 H C 2.131 177.352 175.328 -0.179 0.000 1.074 28 H CA 1.321 57.293 56.048 -0.126 0.000 1.354 28 H CB -0.171 29.523 29.762 -0.114 0.000 1.397 28 H HN 0.211 nan 8.280 nan 0.000 0.516 29 Q N 0.305 119.954 119.800 -0.252 0.000 2.020 29 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 29 Q C 1.820 177.798 176.000 -0.036 0.000 0.982 29 Q CA 1.775 57.422 55.803 -0.261 0.000 0.838 29 Q CB -0.534 27.885 28.738 -0.531 0.000 0.899 29 Q HN 0.689 nan 8.270 nan 0.000 0.423 30 Y N -1.275 118.958 120.300 -0.112 0.000 2.181 30 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 30 Y C 2.197 178.019 175.900 -0.129 0.000 1.146 30 Y CA 0.435 58.473 58.100 -0.104 0.000 1.164 30 Y CB -0.087 38.330 38.460 -0.072 0.000 0.982 30 Y HN 0.188 nan 8.280 nan 0.000 0.515 31 M N 0.044 119.634 119.600 -0.018 0.000 2.229 31 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 31 M C 1.695 177.796 176.300 -0.333 0.000 1.063 31 M CA 1.200 56.358 55.300 -0.237 0.000 1.114 31 M CB -1.303 31.152 32.600 -0.242 0.000 1.387 31 M HN 0.297 nan 8.290 nan 0.000 0.420 32 N N 0.389 119.075 118.700 -0.023 0.000 2.166 32 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 32 N C 1.636 177.194 175.510 0.079 0.000 1.019 32 N CA 1.446 54.581 53.050 0.142 0.000 0.856 32 N CB 0.070 38.634 38.487 0.128 0.000 0.993 32 N HN 0.441 nan 8.380 nan 0.000 0.426 33 Q N -1.521 118.293 119.800 0.023 0.000 2.119 33 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 33 Q C 1.744 177.751 176.000 0.011 0.000 0.972 33 Q CA 1.448 57.257 55.803 0.010 0.000 0.847 33 Q CB -0.233 28.483 28.738 -0.038 0.000 0.903 33 Q HN 0.639 nan 8.270 nan 0.000 0.433 34 H N -0.094 118.893 119.070 -0.138 0.000 2.353 34 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 34 H C 1.412 176.677 175.328 -0.105 0.000 1.090 34 H CA 1.837 57.790 56.048 -0.160 0.000 1.327 34 H CB -0.273 29.314 29.762 -0.292 0.000 1.383 34 H HN 0.327 nan 8.280 nan 0.000 0.508 35 Y N 0.014 120.244 120.300 -0.117 0.000 2.145 35 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 35 Y C 3.026 178.856 175.900 -0.117 0.000 1.145 35 Y CA 0.812 58.818 58.100 -0.157 0.000 1.148 35 Y CB -0.241 38.206 38.460 -0.023 0.000 0.981 35 Y HN 0.219 nan 8.280 nan 0.000 0.507 36 S N 0.644 116.402 115.700 0.096 0.000 2.353 36 S HA -0.197 4.272 4.470 -0.000 0.000 0.222 36 S C 2.008 176.630 174.600 0.036 0.000 1.035 36 S CA 1.483 59.719 58.200 0.061 0.000 1.025 36 S CB -0.687 62.554 63.200 0.068 0.000 0.902 36 S HN 0.314 nan 8.310 nan 0.000 0.440 37 L N 1.179 122.428 121.223 0.042 0.000 2.083 37 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 37 L C 2.341 179.222 176.870 0.019 0.000 1.083 37 L CA 1.205 56.109 54.840 0.107 0.000 0.752 37 L CB -0.554 41.609 42.059 0.172 0.000 0.899 37 L HN 0.218 nan 8.230 nan 0.000 0.433 38 D N -0.096 120.244 120.400 -0.100 0.000 2.144 38 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 38 D C 1.783 178.033 176.300 -0.083 0.000 0.978 38 D CA 1.056 54.980 54.000 -0.125 0.000 0.833 38 D CB 0.061 40.699 40.800 -0.271 0.000 0.961 38 D HN 0.235 nan 8.370 nan 0.000 0.470 39 D N -0.945 119.419 120.400 -0.061 0.000 2.144 39 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 39 D C 1.881 178.124 176.300 -0.095 0.000 0.978 39 D CA 0.916 54.884 54.000 -0.053 0.000 0.833 39 D CB 0.017 40.806 40.800 -0.019 0.000 0.961 39 D HN 0.226 nan 8.370 nan 0.000 0.470 40 M N -0.827 118.694 119.600 -0.131 0.000 2.595 40 M HA 0.072 4.552 4.480 -0.000 0.000 0.248 40 M C 0.228 176.225 176.300 -0.505 0.000 1.119 40 M CA 0.508 55.639 55.300 -0.280 0.000 1.079 40 M CB 0.341 32.786 32.600 -0.258 0.000 1.472 40 M HN -0.161 nan 8.290 nan 0.000 0.501 41 D N -0.024 120.187 120.400 -0.314 0.000 2.947 41 D HA -0.199 4.441 4.640 -0.000 0.000 0.224 41 D C -1.190 174.958 176.300 -0.254 0.000 1.132 41 D CA 0.657 54.510 54.000 -0.245 0.000 0.801 41 D CB -1.582 39.088 40.800 -0.216 0.000 1.097 41 D HN 0.557 nan 8.370 nan 0.000 0.431 42 Y N -0.673 119.637 120.300 0.016 0.000 2.817 42 Y HA 0.426 4.976 4.550 -0.000 0.000 0.339 42 Y C 2.055 177.977 175.900 0.037 0.000 1.281 42 Y CA -0.513 57.599 58.100 0.021 0.000 1.564 42 Y CB 0.633 39.122 38.460 0.048 0.000 1.628 42 Y HN 0.145 nan 8.280 nan 0.000 0.489 43 G N 0.868 109.749 108.800 0.135 0.000 2.599 43 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 43 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 43 G C 1.473 176.444 174.900 0.118 0.000 1.193 43 G CA 1.264 46.422 45.100 0.097 0.000 0.778 43 G HN 0.591 nan 8.290 nan 0.000 0.589 44 E N -0.129 120.135 120.200 0.108 0.000 2.110 44 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 44 E C 2.672 179.371 176.600 0.165 0.000 0.988 44 E CA 0.504 56.967 56.400 0.106 0.000 0.804 44 E CB -0.163 29.580 29.700 0.070 0.000 0.745 44 E HN 0.485 nan 8.360 nan 0.000 0.458 45 L N 0.115 121.464 121.223 0.209 0.000 2.056 45 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 45 L C 2.637 179.687 176.870 0.300 0.000 1.078 45 L CA 1.057 56.081 54.840 0.306 0.000 0.749 45 L CB -0.483 41.775 42.059 0.332 0.000 0.901 45 L HN 0.185 nan 8.230 nan 0.000 0.433 46 A N -0.020 122.948 122.820 0.248 0.000 1.898 46 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 46 A C 2.536 180.327 177.584 0.346 0.000 1.181 46 A CA 1.555 53.759 52.037 0.279 0.000 0.620 46 A CB -0.589 18.485 19.000 0.123 0.000 0.819 46 A HN 0.392 nan 8.150 nan 0.000 0.442 47 A N 0.419 123.358 122.820 0.197 0.000 1.858 47 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 47 A C 1.966 179.554 177.584 0.007 0.000 1.190 47 A CA 1.836 53.929 52.037 0.093 0.000 0.617 47 A CB -0.658 18.381 19.000 0.066 0.000 0.827 47 A HN 0.530 nan 8.150 nan 0.000 0.443 48 N N -1.073 117.637 118.700 0.016 0.000 2.244 48 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 48 N C 1.628 177.044 175.510 -0.158 0.000 1.016 48 N CA 1.688 54.658 53.050 -0.133 0.000 0.866 48 N CB -0.383 37.985 38.487 -0.199 0.000 0.980 48 N HN 0.499 nan 8.380 nan 0.000 0.430 49 M N 1.628 121.237 119.600 0.016 0.000 2.086 49 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 49 M C 1.933 178.164 176.300 -0.115 0.000 1.067 49 M CA 1.619 56.927 55.300 0.013 0.000 1.116 49 M CB -0.219 32.457 32.600 0.127 0.000 1.348 49 M HN -0.050 nan 8.290 nan 0.000 0.407 50 K N -0.397 119.885 120.400 -0.197 0.000 2.097 50 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 50 K C 1.845 178.301 176.600 -0.241 0.000 1.049 50 K CA 1.385 57.443 56.287 -0.382 0.000 0.933 50 K CB -0.263 31.823 32.500 -0.691 0.000 0.717 50 K HN 0.441 nan 8.250 nan 0.000 0.442 51 L N 0.716 121.819 121.223 -0.200 0.000 2.141 51 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 51 L C 2.262 179.011 176.870 -0.202 0.000 1.094 51 L CA 0.896 55.631 54.840 -0.175 0.000 0.763 51 L CB -0.210 41.752 42.059 -0.161 0.000 0.908 51 L HN 0.238 nan 8.230 nan 0.000 0.437 52 I N -0.456 119.944 120.570 -0.285 0.000 2.353 52 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 52 I C 2.754 178.739 176.117 -0.221 0.000 1.119 52 I CA 0.833 61.877 61.300 -0.427 0.000 1.417 52 I CB -0.361 37.227 38.000 -0.686 0.000 1.078 52 I HN 0.156 nan 8.210 nan 0.000 0.421 53 A N 1.172 123.939 122.820 -0.088 0.000 1.940 53 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 53 A C 2.278 179.825 177.584 -0.062 0.000 1.176 53 A CA 1.551 53.597 52.037 0.015 0.000 0.631 53 A CB -0.793 18.194 19.000 -0.022 0.000 0.814 53 A HN 0.393 nan 8.150 nan 0.000 0.446 54 I N -0.272 120.236 120.570 -0.104 0.000 2.394 54 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 54 I C 1.637 177.696 176.117 -0.096 0.000 1.136 54 I CA 1.143 62.388 61.300 -0.092 0.000 1.425 54 I CB -0.380 37.565 38.000 -0.092 0.000 1.079 54 I HN 0.237 nan 8.210 nan 0.000 0.425 55 D N 0.798 121.127 120.400 -0.117 0.000 2.117 55 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 55 D C 2.113 178.166 176.300 -0.411 0.000 0.987 55 D CA 1.053 54.954 54.000 -0.165 0.000 0.829 55 D CB -0.177 40.624 40.800 0.002 0.000 0.961 55 D HN 0.299 nan 8.370 nan 0.000 0.460 56 E N 0.180 120.230 120.200 -0.251 0.000 2.150 56 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 56 E C 2.236 178.823 176.600 -0.022 0.000 0.985 56 E CA 0.425 56.740 56.400 -0.143 0.000 0.814 56 E CB -0.322 29.418 29.700 0.067 0.000 0.752 56 E HN 0.424 nan 8.360 nan 0.000 0.466 57 M N 0.252 119.830 119.600 -0.037 0.000 2.117 57 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 57 M C 2.339 178.643 176.300 0.006 0.000 1.065 57 M CA 1.449 56.747 55.300 -0.003 0.000 1.114 57 M CB -0.231 32.353 32.600 -0.027 0.000 1.361 57 M HN -0.025 nan 8.290 nan 0.000 0.408 58 R N -0.752 119.731 120.500 -0.027 0.000 2.081 58 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 58 R C 2.008 178.329 176.300 0.036 0.000 1.131 58 R CA 1.480 57.578 56.100 -0.003 0.000 0.960 58 R CB -0.704 29.595 30.300 -0.002 0.000 0.856 58 R HN 0.594 nan 8.270 nan 0.000 0.436 59 H N 0.122 119.143 119.070 -0.082 0.000 2.265 59 H HA -0.147 4.409 4.556 -0.000 0.000 0.295 59 H C 2.272 177.465 175.328 -0.224 0.000 1.084 59 H CA 0.880 56.787 56.048 -0.235 0.000 1.261 59 H CB -0.087 29.665 29.762 -0.015 0.000 1.360 59 H HN 0.322 nan 8.280 nan 0.000 0.487 60 A N 1.089 124.025 122.820 0.194 0.000 1.917 60 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 60 A C 2.229 179.891 177.584 0.131 0.000 1.182 60 A CA 2.079 54.260 52.037 0.241 0.000 0.633 60 A CB -0.628 18.487 19.000 0.191 0.000 0.819 60 A HN 0.610 nan 8.150 nan 0.000 0.448 61 E N 0.029 120.258 120.200 0.048 0.000 2.051 61 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 61 E C 1.810 178.393 176.600 -0.027 0.000 0.991 61 E CA 1.600 58.009 56.400 0.015 0.000 0.799 61 E CB -0.298 29.402 29.700 0.000 0.000 0.748 61 E HN 0.803 nan 8.360 nan 0.000 0.449 62 N N -0.699 117.926 118.700 -0.123 0.000 2.166 62 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 62 N C 1.724 177.139 175.510 -0.158 0.000 1.019 62 N CA 1.172 54.105 53.050 -0.195 0.000 0.856 62 N CB -0.193 38.094 38.487 -0.335 0.000 0.993 62 N HN 0.159 nan 8.380 nan 0.000 0.426 63 F N 1.275 121.166 119.950 -0.098 0.000 2.102 63 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 63 F C 2.642 178.396 175.800 -0.077 0.000 1.105 63 F CA 0.571 58.490 58.000 -0.135 0.000 1.239 63 F CB -0.185 38.737 39.000 -0.129 0.000 0.991 63 F HN 0.084 nan 8.300 nan 0.000 0.474 64 A N 0.142 123.050 122.820 0.147 0.000 1.933 64 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 64 A C 1.974 179.583 177.584 0.043 0.000 1.175 64 A CA 1.752 53.837 52.037 0.080 0.000 0.628 64 A CB -0.690 18.351 19.000 0.067 0.000 0.814 64 A HN 0.439 nan 8.150 nan 0.000 0.444 65 E N -0.942 119.272 120.200 0.024 0.000 2.072 65 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 65 E C 2.281 178.885 176.600 0.007 0.000 0.985 65 E CA 1.172 57.576 56.400 0.006 0.000 0.801 65 E CB -0.138 29.555 29.700 -0.011 0.000 0.750 65 E HN 0.427 nan 8.360 nan 0.000 0.452 66 R N 1.393 121.900 120.500 0.011 0.000 2.092 66 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 66 R C 1.964 178.276 176.300 0.019 0.000 1.119 66 R CA 1.114 57.222 56.100 0.013 0.000 0.970 66 R CB -0.570 29.739 30.300 0.016 0.000 0.864 66 R HN 0.171 nan 8.270 nan 0.000 0.440 67 I N 0.693 121.279 120.570 0.027 0.000 2.208 67 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 67 I C 1.977 178.100 176.117 0.009 0.000 1.097 67 I CA 1.308 62.616 61.300 0.014 0.000 1.363 67 I CB -0.220 37.788 38.000 0.013 0.000 1.051 67 I HN 0.073 nan 8.210 nan 0.000 0.413 68 K N 0.777 121.184 120.400 0.012 0.000 2.063 68 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 68 K C 1.877 178.481 176.600 0.006 0.000 1.048 68 K CA 1.470 57.761 56.287 0.008 0.000 0.928 68 K CB -0.460 32.046 32.500 0.009 0.000 0.713 68 K HN 0.461 nan 8.250 nan 0.000 0.442 69 E N 0.402 120.605 120.200 0.006 0.000 2.204 69 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 69 E C 1.661 178.264 176.600 0.005 0.000 0.990 69 E CA 0.572 56.975 56.400 0.005 0.000 0.821 69 E CB -0.019 29.684 29.700 0.004 0.000 0.750 69 E HN 0.193 nan 8.360 nan 0.000 0.477 70 L N -0.760 120.467 121.223 0.006 0.000 2.592 70 L HA 0.166 4.506 4.340 -0.000 0.000 0.227 70 L C 1.216 178.087 176.870 0.001 0.000 1.127 70 L CA 0.284 55.126 54.840 0.004 0.000 0.884 70 L CB 0.392 42.454 42.059 0.005 0.000 1.065 70 L HN 0.257 nan 8.230 nan 0.000 0.457 71 G N -0.247 108.554 108.800 0.001 0.000 2.131 71 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.223 71 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.223 71 G C 0.385 175.284 174.900 -0.002 0.000 0.990 71 G CA -0.172 44.928 45.100 -0.000 0.000 0.671 71 G HN 0.500 nan 8.290 nan 0.000 0.521 72 G N -0.913 107.885 108.800 -0.002 0.000 2.552 72 G HA2 0.642 4.602 3.960 -0.000 0.000 0.318 72 G HA3 0.642 4.602 3.960 -0.000 0.000 0.318 72 G C -0.676 174.223 174.900 -0.002 0.000 1.240 72 G CA -0.196 44.901 45.100 -0.005 0.000 1.002 72 G HN 0.352 nan 8.290 nan 0.000 0.493 73 E N 0.182 120.380 120.200 -0.004 0.000 2.133 73 E HA 0.492 4.842 4.350 -0.000 0.000 0.274 73 E C -2.421 174.181 176.600 0.002 0.000 0.930 73 E CA -2.194 54.207 56.400 0.001 0.000 0.770 73 E CB 1.573 31.273 29.700 -0.001 0.000 1.104 73 E HN 0.060 nan 8.360 nan 0.000 0.403 74 P HA 0.043 nan 4.420 nan 0.000 0.271 74 P C -0.440 176.872 177.300 0.020 0.000 1.233 74 P CA -0.129 62.983 63.100 0.020 0.000 0.764 74 P CB 0.809 32.529 31.700 0.034 0.000 0.825 75 T N 1.680 116.243 114.554 0.016 0.000 2.855 75 T HA 0.134 4.484 4.350 -0.000 0.000 0.314 75 T C 1.158 175.879 174.700 0.035 0.000 1.077 75 T CA 0.699 62.810 62.100 0.018 0.000 1.095 75 T CB 0.034 68.908 68.868 0.010 0.000 0.987 75 T HN 0.553 nan 8.240 nan 0.000 0.546 76 T N 0.968 115.541 114.554 0.032 0.000 3.043 76 T HA 0.321 4.671 4.350 -0.000 0.000 0.272 76 T C 0.340 175.064 174.700 0.040 0.000 0.990 76 T CA -0.389 61.736 62.100 0.042 0.000 0.897 76 T CB 0.254 69.143 68.868 0.034 0.000 1.111 76 T HN 0.569 nan 8.240 nan 0.000 0.529 77 Q N 2.380 122.198 119.800 0.030 0.000 2.293 77 Q HA 0.355 4.695 4.340 -0.000 0.000 0.261 77 Q C -0.384 175.633 176.000 0.029 0.000 0.960 77 Q CA -0.624 55.190 55.803 0.018 0.000 0.882 77 Q CB 2.291 31.034 28.738 0.008 0.000 1.275 77 Q HN 0.594 nan 8.270 nan 0.000 0.445 78 K N 0.702 121.110 120.400 0.013 0.000 2.168 78 K HA 0.259 4.579 4.320 -0.000 0.000 0.258 78 K C -0.152 176.476 176.600 0.047 0.000 1.010 78 K CA -0.571 55.746 56.287 0.051 0.000 0.929 78 K CB 0.693 33.207 32.500 0.022 0.000 0.998 78 K HN 0.235 nan 8.250 nan 0.000 0.479 79 E N 0.588 120.825 120.200 0.061 0.000 2.081 79 E HA 0.366 4.716 4.350 -0.000 0.000 0.281 79 E C -0.119 176.404 176.600 -0.129 0.000 0.986 79 E CA 0.521 56.916 56.400 -0.009 0.000 0.796 79 E CB 0.447 30.151 29.700 0.006 0.000 1.085 79 E HN 0.842 nan 8.360 nan 0.000 0.398 80 G N 1.968 110.709 108.800 -0.098 0.000 2.655 80 G HA2 0.288 4.247 3.960 -0.000 0.000 0.680 80 G HA3 0.288 4.247 3.960 -0.000 0.000 0.680 80 G C -0.746 174.157 174.900 0.004 0.000 1.302 80 G CA -0.463 44.546 45.100 -0.152 0.000 0.872 80 G HN 0.722 nan 8.290 nan 0.000 0.540 81 K N -0.788 119.634 120.400 0.037 0.000 2.138 81 K HA 0.862 5.182 4.320 -0.000 0.000 0.263 81 K C 0.233 176.982 176.600 0.248 0.000 0.965 81 K CA -0.036 56.321 56.287 0.117 0.000 0.868 81 K CB 1.940 34.472 32.500 0.052 0.000 1.083 81 K HN 1.734 nan 8.250 nan 0.000 0.443 82 V N 2.702 122.699 119.914 0.139 0.000 2.488 82 V HA 0.214 4.334 4.120 -0.000 0.000 0.277 82 V C 0.027 176.154 176.094 0.055 0.000 1.046 82 V CA -0.650 61.679 62.300 0.048 0.000 0.986 82 V CB 1.350 33.144 31.823 -0.048 0.000 0.989 82 V HN 0.588 nan 8.190 nan 0.000 0.475 83 V N 5.449 125.396 119.914 0.055 0.000 2.383 83 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 83 V C 0.597 176.710 176.094 0.031 0.000 1.036 83 V CA -0.332 61.993 62.300 0.042 0.000 0.889 83 V CB 1.356 33.206 31.823 0.044 0.000 0.985 83 V HN 1.038 nan 8.190 nan 0.000 0.459 84 T N 1.003 115.577 114.554 0.033 0.000 2.923 84 T HA 0.643 4.993 4.350 -0.000 0.000 0.281 84 T C 1.139 175.859 174.700 0.033 0.000 0.995 84 T CA 0.191 62.313 62.100 0.037 0.000 0.985 84 T CB 1.510 70.403 68.868 0.041 0.000 1.114 84 T HN 1.732 nan 8.240 nan 0.000 0.548 85 G N 0.471 109.293 108.800 0.037 0.000 2.175 85 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.265 85 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.265 85 G C 0.050 174.969 174.900 0.032 0.000 0.979 85 G CA 0.608 45.728 45.100 0.034 0.000 0.663 85 G HN 1.027 nan 8.290 nan 0.000 0.533 86 Q N 0.245 120.061 119.800 0.027 0.000 2.395 86 Q HA 0.513 4.853 4.340 -0.000 0.000 0.271 86 Q C 0.835 176.856 176.000 0.034 0.000 1.026 86 Q CA 0.266 56.082 55.803 0.022 0.000 0.900 86 Q CB 0.693 29.432 28.738 0.002 0.000 1.266 86 Q HN 0.749 nan 8.270 nan 0.000 0.430 87 A N 2.081 124.925 122.820 0.041 0.000 2.313 87 A HA 0.177 4.497 4.320 -0.000 0.000 0.261 87 A C 1.170 178.803 177.584 0.081 0.000 1.090 87 A CA -0.627 51.447 52.037 0.063 0.000 0.807 87 A CB 0.467 19.503 19.000 0.059 0.000 1.055 87 A HN 0.686 nan 8.150 nan 0.000 0.492 88 V N 1.594 121.583 119.914 0.126 0.000 2.252 88 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 88 V C -0.507 175.720 176.094 0.223 0.000 1.056 88 V CA 2.854 65.271 62.300 0.194 0.000 1.022 88 V CB -1.641 30.304 31.823 0.203 0.000 0.641 88 V HN 0.826 nan 8.190 nan 0.000 0.445 89 P HA -0.072 nan 4.420 nan 0.000 0.217 89 P C 1.887 179.246 177.300 0.098 0.000 1.150 89 P CA 1.134 64.310 63.100 0.126 0.000 0.832 89 P CB -0.104 31.633 31.700 0.063 0.000 0.787 90 V N -0.230 119.718 119.914 0.057 0.000 2.407 90 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 90 V C 2.394 178.471 176.094 -0.028 0.000 1.055 90 V CA 1.443 63.754 62.300 0.019 0.000 1.049 90 V CB -1.115 30.717 31.823 0.014 0.000 0.662 90 V HN 0.049 nan 8.190 nan 0.000 0.455 91 I N -0.983 119.547 120.570 -0.066 0.000 2.194 91 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 91 I C 2.281 178.131 176.117 -0.444 0.000 1.093 91 I CA 2.121 63.263 61.300 -0.264 0.000 1.355 91 I CB -0.322 37.459 38.000 -0.365 0.000 1.046 91 I HN 0.314 nan 8.210 nan 0.000 0.413 92 Y N -0.058 120.185 120.300 -0.095 0.000 2.475 92 Y HA -0.104 4.445 4.550 -0.000 0.000 0.289 92 Y C 2.539 178.374 175.900 -0.107 0.000 1.121 92 Y CA 0.753 58.775 58.100 -0.129 0.000 1.257 92 Y CB -0.101 38.320 38.460 -0.064 0.000 1.026 92 Y HN 0.217 nan 8.280 nan 0.000 0.555 93 E N -0.172 120.050 120.200 0.037 0.000 2.076 93 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 93 E C 1.849 178.439 176.600 -0.018 0.000 0.979 93 E CA 1.250 57.658 56.400 0.013 0.000 0.807 93 E CB -0.017 29.693 29.700 0.016 0.000 0.761 93 E HN 0.279 nan 8.360 nan 0.000 0.454 94 S N 1.140 116.812 115.700 -0.047 0.000 2.368 94 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 94 S C 1.410 175.976 174.600 -0.056 0.000 1.029 94 S CA 1.326 59.503 58.200 -0.039 0.000 0.988 94 S CB -0.236 62.943 63.200 -0.035 0.000 0.838 94 S HN 0.339 nan 8.310 nan 0.000 0.462 95 D N 1.832 122.117 120.400 -0.192 0.000 2.117 95 D HA 0.039 4.679 4.640 -0.000 0.000 0.198 95 D C 2.136 178.373 176.300 -0.105 0.000 0.982 95 D CA 1.128 54.943 54.000 -0.307 0.000 0.828 95 D CB -0.541 39.556 40.800 -1.171 0.000 0.967 95 D HN 0.352 nan 8.370 nan 0.000 0.464 96 A N 1.428 124.229 122.820 -0.031 0.000 1.883 96 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 96 A C 1.821 179.457 177.584 0.088 0.000 1.186 96 A CA 1.933 54.043 52.037 0.121 0.000 0.624 96 A CB -0.562 18.500 19.000 0.104 0.000 0.822 96 A HN 0.053 nan 8.150 nan 0.000 0.444 97 D N -0.935 119.491 120.400 0.044 0.000 2.123 97 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 97 D C 2.050 178.377 176.300 0.046 0.000 0.992 97 D CA 1.715 55.735 54.000 0.034 0.000 0.833 97 D CB -0.429 40.381 40.800 0.017 0.000 0.954 97 D HN 0.736 nan 8.370 nan 0.000 0.455 98 Q N 0.263 120.105 119.800 0.070 0.000 2.046 98 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 98 Q C 1.834 177.902 176.000 0.113 0.000 0.975 98 Q CA 1.055 56.914 55.803 0.094 0.000 0.836 98 Q CB 0.226 29.058 28.738 0.157 0.000 0.896 98 Q HN 0.083 nan 8.270 nan 0.000 0.428 99 E N 0.690 121.002 120.200 0.187 0.000 2.110 99 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 99 E C 1.522 178.173 176.600 0.086 0.000 0.988 99 E CA 1.467 57.988 56.400 0.200 0.000 0.804 99 E CB -0.201 29.689 29.700 0.316 0.000 0.745 99 E HN 0.495 nan 8.360 nan 0.000 0.458 100 D N 0.270 120.713 120.400 0.071 0.000 2.097 100 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 100 D C 1.899 178.187 176.300 -0.021 0.000 0.984 100 D CA 1.578 55.593 54.000 0.025 0.000 0.826 100 D CB 0.014 40.831 40.800 0.030 0.000 0.973 100 D HN 0.113 nan 8.370 nan 0.000 0.460 101 A N -0.519 122.287 122.820 -0.024 0.000 1.902 101 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 101 A C 2.342 179.850 177.584 -0.127 0.000 1.181 101 A CA 2.179 54.180 52.037 -0.061 0.000 0.623 101 A CB -1.104 17.869 19.000 -0.044 0.000 0.818 101 A HN 0.315 nan 8.150 nan 0.000 0.443 102 T N 0.514 114.981 114.554 -0.145 0.000 2.652 102 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 102 T C 1.807 176.226 174.700 -0.468 0.000 1.039 102 T CA 1.616 63.504 62.100 -0.353 0.000 1.153 102 T CB -0.474 68.190 68.868 -0.340 0.000 0.863 102 T HN 0.426 nan 8.240 nan 0.000 0.428 103 I N 0.937 121.360 120.570 -0.245 0.000 2.151 103 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 103 I C 2.845 178.897 176.117 -0.108 0.000 1.080 103 I CA 1.263 62.489 61.300 -0.123 0.000 1.339 103 I CB -0.374 37.608 38.000 -0.030 0.000 1.039 103 I HN 0.157 nan 8.210 nan 0.000 0.409 104 E N 0.827 120.957 120.200 -0.116 0.000 2.097 104 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 104 E C 2.266 178.749 176.600 -0.195 0.000 1.000 104 E CA 1.677 58.007 56.400 -0.118 0.000 0.804 104 E CB -0.358 29.285 29.700 -0.096 0.000 0.740 104 E HN 0.541 nan 8.360 nan 0.000 0.454 105 A N 0.653 123.304 122.820 -0.282 0.000 1.858 105 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 105 A C 2.113 179.270 177.584 -0.710 0.000 1.190 105 A CA 1.331 53.056 52.037 -0.521 0.000 0.617 105 A CB -0.930 17.779 19.000 -0.486 0.000 0.827 105 A HN 0.219 nan 8.150 nan 0.000 0.443 106 Y N 1.204 121.192 120.300 -0.519 0.000 2.256 106 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 106 Y C 3.007 178.691 175.900 -0.360 0.000 1.155 106 Y CA 0.787 58.686 58.100 -0.336 0.000 1.203 106 Y CB -1.138 37.421 38.460 0.165 0.000 0.980 106 Y HN 0.301 nan 8.280 nan 0.000 0.530 107 S N -0.361 115.291 115.700 -0.081 0.000 2.383 107 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 107 S C 1.930 176.446 174.600 -0.139 0.000 1.026 107 S CA 0.990 59.144 58.200 -0.078 0.000 0.981 107 S CB -0.219 62.955 63.200 -0.044 0.000 0.818 107 S HN 0.547 nan 8.310 nan 0.000 0.472 108 Q N 0.114 119.787 119.800 -0.212 0.000 2.079 108 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 108 Q C 1.844 177.802 176.000 -0.071 0.000 0.974 108 Q CA 1.110 56.822 55.803 -0.152 0.000 0.840 108 Q CB -0.339 28.294 28.738 -0.176 0.000 0.898 108 Q HN 0.612 nan 8.270 nan 0.000 0.430 109 F N 0.778 120.538 119.950 -0.318 0.000 2.134 109 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 109 F C 2.417 177.837 175.800 -0.634 0.000 1.097 109 F CA 0.130 57.798 58.000 -0.554 0.000 1.264 109 F CB -0.179 38.240 39.000 -0.967 0.000 1.001 109 F HN 0.094 nan 8.300 nan 0.000 0.479 110 L N 0.819 121.757 121.223 -0.475 0.000 2.013 110 L HA -0.307 4.033 4.340 -0.000 0.000 0.212 110 L C 2.586 179.405 176.870 -0.086 0.000 1.073 110 L CA 1.675 56.369 54.840 -0.244 0.000 0.753 110 L CB -0.395 41.602 42.059 -0.104 0.000 0.890 110 L HN 0.092 nan 8.230 nan 0.000 0.432 111 K N -0.892 119.466 120.400 -0.070 0.000 2.103 111 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 111 K C 1.879 178.467 176.600 -0.019 0.000 1.048 111 K CA 1.719 57.989 56.287 -0.030 0.000 0.930 111 K CB -0.033 32.451 32.500 -0.026 0.000 0.716 111 K HN 0.235 nan 8.250 nan 0.000 0.444 112 V N 0.567 120.466 119.914 -0.026 0.000 2.407 112 V HA -0.321 3.798 4.120 -0.000 0.000 0.248 112 V C 2.368 178.456 176.094 -0.009 0.000 1.055 112 V CA 1.633 63.923 62.300 -0.016 0.000 1.049 112 V CB -0.356 31.454 31.823 -0.021 0.000 0.662 112 V HN 0.524 nan 8.190 nan 0.000 0.455 113 C N -0.492 118.804 119.300 -0.006 0.000 2.446 113 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 113 C C 2.729 177.738 174.990 0.031 0.000 1.275 113 C CA 0.868 59.907 59.018 0.034 0.000 1.727 113 C CB -0.865 26.932 27.740 0.094 0.000 2.010 113 C HN 0.533 nan 8.230 nan 0.000 0.486 114 K N 0.817 121.230 120.400 0.023 0.000 2.032 114 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 114 K C 1.886 178.494 176.600 0.013 0.000 1.048 114 K CA 1.611 57.910 56.287 0.020 0.000 0.927 114 K CB -0.212 32.298 32.500 0.015 0.000 0.712 114 K HN 0.573 nan 8.250 nan 0.000 0.441 115 E N 0.276 120.480 120.200 0.007 0.000 2.153 115 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 115 E C 1.636 178.239 176.600 0.005 0.000 0.988 115 E CA 0.732 57.134 56.400 0.004 0.000 0.811 115 E CB 0.173 29.874 29.700 0.001 0.000 0.746 115 E HN 0.211 nan 8.360 nan 0.000 0.466 116 Q N -0.589 119.215 119.800 0.007 0.000 2.403 116 Q HA 0.086 4.426 4.340 -0.000 0.000 0.203 116 Q C 0.855 176.862 176.000 0.012 0.000 0.932 116 Q CA 0.655 56.462 55.803 0.007 0.000 0.945 116 Q CB 0.964 29.705 28.738 0.005 0.000 1.045 116 Q HN 0.374 nan 8.270 nan 0.000 0.511 117 G N 2.216 111.024 108.800 0.015 0.000 2.221 117 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.265 117 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.265 117 G C -0.413 174.500 174.900 0.022 0.000 1.041 117 G CA 0.396 45.506 45.100 0.016 0.000 0.807 117 G HN 0.299 nan 8.290 nan 0.000 0.502 118 D N 0.365 120.783 120.400 0.031 0.000 2.479 118 D HA 0.393 5.033 4.640 -0.000 0.000 0.247 118 D C 1.723 178.053 176.300 0.051 0.000 1.119 118 D CA -0.893 53.131 54.000 0.039 0.000 0.922 118 D CB 0.007 40.836 40.800 0.048 0.000 1.014 118 D HN -0.006 nan 8.370 nan 0.000 0.510 119 I N 2.268 122.862 120.570 0.040 0.000 2.394 119 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 119 I C 2.339 178.484 176.117 0.047 0.000 1.136 119 I CA 0.610 61.935 61.300 0.042 0.000 1.425 119 I CB -0.904 37.113 38.000 0.029 0.000 1.079 119 I HN 0.242 nan 8.210 nan 0.000 0.425 120 V N 0.682 120.619 119.914 0.040 0.000 2.307 120 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 120 V C 2.519 178.642 176.094 0.048 0.000 1.045 120 V CA 2.216 64.536 62.300 0.033 0.000 1.024 120 V CB -1.163 30.672 31.823 0.020 0.000 0.651 120 V HN 0.399 nan 8.190 nan 0.000 0.449 121 T N 0.515 115.113 114.554 0.073 0.000 2.821 121 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 121 T C 2.084 176.916 174.700 0.220 0.000 1.046 121 T CA 1.458 63.629 62.100 0.119 0.000 1.139 121 T CB -0.420 68.539 68.868 0.152 0.000 0.871 121 T HN 0.545 nan 8.240 nan 0.000 0.454 122 A N 1.974 124.913 122.820 0.200 0.000 1.940 122 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 122 A C 2.400 180.096 177.584 0.187 0.000 1.176 122 A CA 1.164 53.335 52.037 0.223 0.000 0.631 122 A CB -0.394 18.680 19.000 0.124 0.000 0.814 122 A HN 0.147 nan 8.150 nan 0.000 0.446 123 R N -0.880 119.685 120.500 0.108 0.000 2.081 123 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 123 R C 2.081 178.407 176.300 0.044 0.000 1.131 123 R CA 1.507 57.646 56.100 0.066 0.000 0.960 123 R CB -1.349 28.971 30.300 0.034 0.000 0.856 123 R HN 0.555 nan 8.270 nan 0.000 0.436 124 L N 0.047 121.277 121.223 0.012 0.000 2.042 124 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 124 L C 2.046 178.853 176.870 -0.104 0.000 1.076 124 L CA 1.654 56.436 54.840 -0.096 0.000 0.749 124 L CB -0.666 41.297 42.059 -0.161 0.000 0.893 124 L HN 0.031 nan 8.230 nan 0.000 0.432 125 F N 0.174 120.154 119.950 0.050 0.000 2.134 125 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 125 F C 2.401 178.233 175.800 0.054 0.000 1.097 125 F CA 1.618 59.659 58.000 0.068 0.000 1.264 125 F CB -0.205 38.846 39.000 0.085 0.000 1.001 125 F HN 0.191 nan 8.300 nan 0.000 0.479 126 E N -0.131 120.199 120.200 0.217 0.000 2.051 126 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 126 E C 2.286 178.931 176.600 0.075 0.000 0.991 126 E CA 1.116 57.595 56.400 0.131 0.000 0.799 126 E CB -0.225 29.529 29.700 0.091 0.000 0.748 126 E HN 0.381 nan 8.360 nan 0.000 0.449 127 R N 0.434 120.949 120.500 0.025 0.000 2.073 127 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 127 R C 2.420 178.690 176.300 -0.050 0.000 1.134 127 R CA 1.173 57.261 56.100 -0.020 0.000 0.952 127 R CB -0.280 29.986 30.300 -0.055 0.000 0.850 127 R HN 0.200 nan 8.270 nan 0.000 0.433 128 I N 0.470 120.974 120.570 -0.109 0.000 2.493 128 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 128 I C 2.013 178.137 176.117 0.012 0.000 1.160 128 I CA 1.014 62.178 61.300 -0.227 0.000 1.445 128 I CB -0.042 37.672 38.000 -0.476 0.000 1.086 128 I HN 0.175 nan 8.210 nan 0.000 0.433 129 I N 0.446 121.102 120.570 0.143 0.000 2.439 129 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 129 I C 2.269 178.434 176.117 0.081 0.000 1.139 129 I CA 1.205 62.617 61.300 0.186 0.000 1.438 129 I CB -0.197 37.927 38.000 0.207 0.000 1.085 129 I HN 0.226 nan 8.210 nan 0.000 0.427 130 E N 0.661 120.886 120.200 0.041 0.000 2.107 130 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 130 E C 1.962 178.544 176.600 -0.030 0.000 0.982 130 E CA 0.937 57.343 56.400 0.010 0.000 0.809 130 E CB -0.035 29.669 29.700 0.007 0.000 0.756 130 E HN 0.538 nan 8.360 nan 0.000 0.459 131 E N 1.045 121.213 120.200 -0.053 0.000 2.051 131 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 131 E C 2.028 178.426 176.600 -0.337 0.000 0.991 131 E CA 0.786 57.087 56.400 -0.166 0.000 0.799 131 E CB -0.035 29.642 29.700 -0.038 0.000 0.748 131 E HN 0.190 nan 8.360 nan 0.000 0.449 132 E N 0.823 120.970 120.200 -0.088 0.000 2.130 132 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 132 E C 2.062 178.678 176.600 0.027 0.000 0.998 132 E CA 1.166 57.581 56.400 0.025 0.000 0.806 132 E CB -0.176 29.608 29.700 0.140 0.000 0.738 132 E HN 0.196 nan 8.360 nan 0.000 0.459 133 Q N 0.737 120.541 119.800 0.006 0.000 2.119 133 Q HA -0.034 4.306 4.340 -0.000 0.000 0.201 133 Q C 1.935 177.945 176.000 0.017 0.000 0.972 133 Q CA 1.742 57.559 55.803 0.025 0.000 0.847 133 Q CB -0.343 28.406 28.738 0.019 0.000 0.903 133 Q HN 0.214 nan 8.270 nan 0.000 0.433 134 A N -0.578 122.218 122.820 -0.040 0.000 1.933 134 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 134 A C 1.767 179.392 177.584 0.067 0.000 1.175 134 A CA 1.665 53.693 52.037 -0.014 0.000 0.628 134 A CB -0.897 18.066 19.000 -0.061 0.000 0.814 134 A HN 0.687 nan 8.150 nan 0.000 0.444 135 H N -1.542 117.524 119.070 -0.006 0.000 2.357 135 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 135 H C 2.083 177.377 175.328 -0.057 0.000 1.082 135 H CA 1.057 57.046 56.048 -0.099 0.000 1.342 135 H CB -0.039 29.714 29.762 -0.016 0.000 1.389 135 H HN 0.431 nan 8.280 nan 0.000 0.511 136 L N 0.778 122.121 121.223 0.200 0.000 2.046 136 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 136 L C 2.116 179.062 176.870 0.128 0.000 1.077 136 L CA 1.789 56.746 54.840 0.195 0.000 0.747 136 L CB -0.813 41.332 42.059 0.144 0.000 0.896 136 L HN 0.102 nan 8.230 nan 0.000 0.432 137 T N -1.253 113.352 114.554 0.085 0.000 2.759 137 T HA -0.257 4.093 4.350 -0.000 0.000 0.269 137 T C 1.628 176.353 174.700 0.041 0.000 1.042 137 T CA 1.917 64.048 62.100 0.051 0.000 1.140 137 T CB -0.557 68.338 68.868 0.046 0.000 0.864 137 T HN 0.554 nan 8.240 nan 0.000 0.455 138 Y N 0.623 120.878 120.300 -0.075 0.000 2.114 138 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 138 Y C 2.012 177.878 175.900 -0.057 0.000 1.143 138 Y CA 1.067 59.093 58.100 -0.124 0.000 1.135 138 Y CB -0.618 37.687 38.460 -0.259 0.000 0.980 138 Y HN 0.340 nan 8.280 nan 0.000 0.499 139 Y N 0.261 120.546 120.300 -0.025 0.000 2.293 139 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 139 Y C 2.436 178.275 175.900 -0.102 0.000 1.137 139 Y CA 1.075 59.153 58.100 -0.037 0.000 1.202 139 Y CB -0.143 38.387 38.460 0.117 0.000 0.990 139 Y HN 0.207 nan 8.280 nan 0.000 0.537 140 E N 0.185 120.419 120.200 0.056 0.000 2.077 140 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 140 E C 1.803 178.291 176.600 -0.187 0.000 0.989 140 E CA 1.141 57.516 56.400 -0.042 0.000 0.800 140 E CB -0.112 29.572 29.700 -0.026 0.000 0.746 140 E HN 0.446 nan 8.360 nan 0.000 0.452 141 N N 0.822 119.371 118.700 -0.252 0.000 2.025 141 N HA -0.154 4.586 4.740 -0.000 0.000 0.194 141 N C 1.816 176.967 175.510 -0.598 0.000 1.044 141 N CA 1.036 53.836 53.050 -0.416 0.000 0.851 141 N CB -0.301 38.013 38.487 -0.289 0.000 1.036 141 N HN 0.111 nan 8.380 nan 0.000 0.422 142 I N 0.888 121.136 120.570 -0.536 0.000 2.163 142 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 142 I C 2.446 178.227 176.117 -0.560 0.000 1.085 142 I CA 1.202 62.142 61.300 -0.600 0.000 1.347 142 I CB -1.934 35.545 38.000 -0.868 0.000 1.044 142 I HN 0.127 nan 8.210 nan 0.000 0.408 143 G N -0.175 108.403 108.800 -0.370 0.000 2.469 143 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 143 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 143 G C 1.919 176.674 174.900 -0.241 0.000 1.136 143 G CA 1.265 46.245 45.100 -0.199 0.000 0.759 143 G HN 0.415 nan 8.290 nan 0.000 0.562 144 S N -0.574 114.932 115.700 -0.324 0.000 2.368 144 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 144 S C 2.211 176.588 174.600 -0.372 0.000 1.029 144 S CA 1.098 59.095 58.200 -0.338 0.000 0.988 144 S CB -0.344 62.609 63.200 -0.411 0.000 0.838 144 S HN 0.555 nan 8.310 nan 0.000 0.462 145 H N 0.775 119.593 119.070 -0.420 0.000 2.389 145 H HA 0.076 4.632 4.556 -0.000 0.000 0.299 145 H C 2.117 177.148 175.328 -0.495 0.000 1.081 145 H CA 1.300 57.007 56.048 -0.567 0.000 1.345 145 H CB -0.476 28.627 29.762 -1.098 0.000 1.393 145 H HN 0.427 nan 8.280 nan 0.000 0.520 146 I N 0.491 120.851 120.570 -0.350 0.000 2.315 146 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 146 I C 2.479 178.534 176.117 -0.102 0.000 1.117 146 I CA 1.083 62.270 61.300 -0.189 0.000 1.404 146 I CB -0.082 37.826 38.000 -0.154 0.000 1.071 146 I HN 0.078 nan 8.210 nan 0.000 0.419 147 K N 0.540 120.872 120.400 -0.114 0.000 2.103 147 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 147 K C 1.819 178.385 176.600 -0.056 0.000 1.052 147 K CA 1.046 57.291 56.287 -0.071 0.000 0.945 147 K CB 0.072 32.527 32.500 -0.076 0.000 0.722 147 K HN 0.272 nan 8.250 nan 0.000 0.443 148 N N 0.216 118.875 118.700 -0.069 0.000 2.333 148 N HA -0.028 4.712 4.740 -0.000 0.000 0.178 148 N C 1.422 176.921 175.510 -0.018 0.000 1.018 148 N CA 0.933 53.959 53.050 -0.040 0.000 0.882 148 N CB 0.302 38.767 38.487 -0.037 0.000 0.984 148 N HN 0.138 nan 8.380 nan 0.000 0.434 149 L N -0.822 120.389 121.223 -0.019 0.000 2.749 149 L HA 0.312 4.652 4.340 -0.000 0.000 0.242 149 L C 1.468 178.358 176.870 0.033 0.000 1.103 149 L CA 0.117 54.967 54.840 0.016 0.000 0.906 149 L CB -0.017 42.066 42.059 0.039 0.000 1.228 149 L HN 0.069 nan 8.230 nan 0.000 0.517 150 G N 1.292 110.102 108.800 0.016 0.000 2.652 150 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.318 150 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.318 150 G C 0.520 175.452 174.900 0.053 0.000 1.295 150 G CA 0.834 45.949 45.100 0.025 0.000 0.999 150 G HN 0.277 nan 8.290 nan 0.000 0.548 151 D N 0.195 120.618 120.400 0.039 0.000 2.263 151 D HA 0.021 4.661 4.640 -0.000 0.000 0.208 151 D C 2.686 179.006 176.300 0.032 0.000 0.971 151 D CA 1.726 55.747 54.000 0.036 0.000 0.867 151 D CB -0.575 40.248 40.800 0.037 0.000 0.929 151 D HN 0.441 nan 8.370 nan 0.000 0.492 152 T N -0.335 114.244 114.554 0.041 0.000 2.821 152 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 152 T C 1.758 176.477 174.700 0.032 0.000 1.046 152 T CA 0.781 62.900 62.100 0.032 0.000 1.139 152 T CB -0.412 68.476 68.868 0.033 0.000 0.871 152 T HN 0.233 nan 8.240 nan 0.000 0.454 153 Y N 1.783 122.041 120.300 -0.070 0.000 2.200 153 Y HA 0.014 4.564 4.550 -0.000 0.000 0.290 153 Y C 1.965 177.791 175.900 -0.124 0.000 1.137 153 Y CA 0.965 59.001 58.100 -0.106 0.000 1.163 153 Y CB -0.487 37.904 38.460 -0.116 0.000 0.988 153 Y HN 0.102 nan 8.280 nan 0.000 0.518 154 L N -0.370 120.768 121.223 -0.142 0.000 2.093 154 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 154 L C 2.751 179.531 176.870 -0.150 0.000 1.085 154 L CA 1.015 55.666 54.840 -0.316 0.000 0.755 154 L CB -1.002 40.884 42.059 -0.287 0.000 0.904 154 L HN 0.338 nan 8.230 nan 0.000 0.435 155 A N 0.238 123.023 122.820 -0.059 0.000 1.978 155 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 155 A C 2.388 179.942 177.584 -0.050 0.000 1.170 155 A CA 1.994 54.028 52.037 -0.006 0.000 0.636 155 A CB -0.425 18.575 19.000 -0.001 0.000 0.810 155 A HN 0.361 nan 8.150 nan 0.000 0.448 156 K N -0.684 119.630 120.400 -0.143 0.000 2.217 156 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 156 K C 1.337 177.827 176.600 -0.182 0.000 1.051 156 K CA 1.062 57.247 56.287 -0.170 0.000 0.952 156 K CB -0.077 32.283 32.500 -0.233 0.000 0.736 156 K HN 0.388 nan 8.250 nan 0.000 0.453 157 I N 1.429 121.859 120.570 -0.234 0.000 2.852 157 I HA 0.066 4.236 4.170 -0.000 0.000 0.264 157 I C 0.893 177.071 176.117 0.102 0.000 1.179 157 I CA 0.142 61.366 61.300 -0.126 0.000 1.480 157 I CB -1.300 36.553 38.000 -0.246 0.000 1.111 157 I HN 0.007 nan 8.210 nan 0.000 0.441 158 A N 1.192 124.131 122.820 0.198 0.000 2.566 158 A HA 0.329 4.649 4.320 -0.000 0.000 0.245 158 A C 1.598 179.215 177.584 0.055 0.000 1.056 158 A CA 0.960 53.109 52.037 0.188 0.000 0.757 158 A CB -0.732 18.364 19.000 0.160 0.000 0.979 158 A HN 0.840 nan 8.150 nan 0.000 0.508 159 G N 2.365 111.174 108.800 0.014 0.000 2.162 159 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 159 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 159 G C 0.510 175.415 174.900 0.010 0.000 0.976 159 G CA 1.115 46.214 45.100 -0.002 0.000 0.655 159 G HN 1.999 nan 8.290 nan 0.000 0.533 160 T N -0.543 114.026 114.554 0.025 0.000 2.860 160 T HA 0.540 4.890 4.350 -0.000 0.000 0.299 160 T C -1.974 172.742 174.700 0.026 0.000 1.045 160 T CA -1.120 60.993 62.100 0.020 0.000 1.071 160 T CB 1.427 70.307 68.868 0.021 0.000 0.985 160 T HN 0.093 nan 8.240 nan 0.000 0.537 161 P HA 0.150 nan 4.420 nan 0.000 0.266 161 P C 0.492 177.817 177.300 0.042 0.000 1.195 161 P CA -0.293 62.823 63.100 0.026 0.000 0.768 161 P CB 0.486 32.198 31.700 0.020 0.000 0.838 162 S N -0.391 115.338 115.700 0.048 0.000 2.539 162 S HA 0.100 4.570 4.470 -0.000 0.000 0.221 162 S C 0.852 175.497 174.600 0.075 0.000 0.987 162 S CA -0.282 57.963 58.200 0.074 0.000 0.929 162 S CB -0.265 62.983 63.200 0.080 0.000 0.832 162 S HN 0.387 nan 8.310 nan 0.000 0.492 163 S N 2.709 118.438 115.700 0.049 0.000 2.549 163 S HA 0.211 4.681 4.470 -0.000 0.000 0.286 163 S C 1.180 175.794 174.600 0.024 0.000 1.314 163 S CA 0.442 58.664 58.200 0.036 0.000 1.062 163 S CB 0.462 63.676 63.200 0.024 0.000 0.865 163 S HN 0.615 nan 8.310 nan 0.000 0.498 164 T N 1.690 116.252 114.554 0.012 0.000 3.092 164 T HA 0.563 4.913 4.350 -0.000 0.000 0.258 164 T C 0.994 175.686 174.700 -0.014 0.000 1.031 164 T CA 0.254 62.347 62.100 -0.012 0.000 0.925 164 T CB -0.386 68.459 68.868 -0.038 0.000 1.036 164 T HN 1.354 nan 8.240 nan 0.000 0.544 165 G N 1.008 109.806 108.800 -0.003 0.000 2.428 165 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.202 165 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.202 165 G C -0.195 174.705 174.900 -0.001 0.000 1.247 165 G CA -0.478 44.620 45.100 -0.004 0.000 1.020 165 G HN 0.554 nan 8.290 nan 0.000 0.529 166 T N 0.459 115.012 114.554 -0.003 0.000 2.906 166 T HA 0.548 4.898 4.350 -0.000 0.000 0.320 166 T C 1.224 175.924 174.700 0.000 0.000 1.088 166 T CA 1.279 63.379 62.100 -0.001 0.000 1.120 166 T CB -0.104 68.762 68.868 -0.003 0.000 1.000 166 T HN 2.106 nan 8.240 nan 0.000 0.550 167 A N 3.599 126.422 122.820 0.004 0.000 2.406 167 A HA 0.459 4.779 4.320 -0.000 0.000 0.243 167 A C 0.879 178.466 177.584 0.005 0.000 1.082 167 A CA -0.077 51.965 52.037 0.008 0.000 0.786 167 A CB -0.170 18.837 19.000 0.012 0.000 1.029 167 A HN 1.361 nan 8.150 nan 0.000 0.495 168 S N 0.271 115.975 115.700 0.008 0.000 3.106 168 S HA 0.327 4.796 4.470 -0.000 0.000 0.363 168 S C 0.443 175.051 174.600 0.013 0.000 1.191 168 S CA 0.313 58.519 58.200 0.009 0.000 1.191 168 S CB -0.904 62.305 63.200 0.015 0.000 0.884 168 S HN 1.281 nan 8.310 nan 0.000 0.526 169 K N 2.963 123.369 120.400 0.009 0.000 2.395 169 K HA 0.512 4.832 4.320 -0.000 0.000 0.283 169 K C 0.658 177.274 176.600 0.027 0.000 1.068 169 K CA 0.002 56.296 56.287 0.011 0.000 1.039 169 K CB -0.252 32.251 32.500 0.005 0.000 0.924 169 K HN 1.063 nan 8.250 nan 0.000 0.468 170 G N -0.259 108.563 108.800 0.036 0.000 3.209 170 G HA2 0.556 4.516 3.960 -0.000 0.000 0.236 170 G HA3 0.556 4.516 3.960 -0.000 0.000 0.236 170 G C 0.278 175.239 174.900 0.102 0.000 1.329 170 G CA -0.203 44.943 45.100 0.076 0.000 1.015 170 G HN 0.583 nan 8.290 nan 0.000 0.571 171 F N 0.150 120.101 119.950 0.002 0.000 2.219 171 F HA 0.192 4.719 4.527 -0.000 0.000 0.294 171 F C 1.622 177.423 175.800 0.002 0.000 1.086 171 F CA 1.056 59.057 58.000 0.002 0.000 1.330 171 F CB 0.029 39.030 39.000 0.002 0.000 1.047 171 F HN 0.273 nan 8.300 nan 0.000 0.495 172 V N 0.000 120.003 119.914 0.148 0.000 2.409 172 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 172 V CA 0.000 62.328 62.300 0.047 0.000 1.235 172 V CB 0.000 31.891 31.823 0.114 0.000 1.184 172 V HN 0.000 nan 8.190 nan 0.000 0.556