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 2fd6_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPDI TAASLGQKVT ITcSASSXSV SYMHWYQQKS GTSPKPWIFE DATA SEQUENCE ISKLASGVPA RFSGSGSGTS YSLTISSMEA EDAAIYYcQQ WNYPXFTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEAKA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.282 176.300 -0.030 0.000 2.045 1 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 1 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 2 I N 2.885 123.434 120.570 -0.035 0.000 3.085 2 I HA -0.067 4.102 4.170 -0.002 0.000 0.302 2 I C 0.276 176.380 176.117 -0.022 0.000 1.234 2 I CA 0.555 61.842 61.300 -0.023 0.000 1.396 2 I CB 0.165 38.149 38.000 -0.027 0.000 1.385 2 I HN 0.182 nan 8.210 nan 0.000 0.533 3 V N 8.479 128.391 119.914 -0.003 0.000 2.465 3 V HA 0.297 4.416 4.120 -0.002 0.000 0.279 3 V C 0.313 176.417 176.094 0.018 0.000 1.045 3 V CA -0.520 61.785 62.300 0.007 0.000 0.938 3 V CB 1.488 33.320 31.823 0.015 0.000 0.986 3 V HN 0.428 nan 8.190 nan 0.000 0.467 4 L N 5.255 126.491 121.223 0.022 0.000 2.287 4 L HA 0.574 4.913 4.340 -0.002 0.000 0.287 4 L C 0.150 177.054 176.870 0.056 0.000 1.022 4 L CA -0.328 54.531 54.840 0.032 0.000 0.814 4 L CB 1.879 43.945 42.059 0.011 0.000 1.217 4 L HN 0.752 nan 8.230 nan 0.000 0.420 5 T N -0.221 114.372 114.554 0.066 0.000 2.786 5 T HA 0.444 4.793 4.350 -0.002 0.000 0.283 5 T C -0.434 174.328 174.700 0.103 0.000 0.992 5 T CA -0.832 61.316 62.100 0.078 0.000 0.954 5 T CB 1.862 70.770 68.868 0.066 0.000 0.934 5 T HN 0.486 nan 8.240 nan 0.000 0.440 6 Q N 1.873 121.744 119.800 0.118 0.000 2.230 6 Q HA 0.646 4.985 4.340 -0.002 0.000 0.253 6 Q C -0.531 175.549 176.000 0.133 0.000 0.919 6 Q CA -0.668 55.229 55.803 0.157 0.000 0.908 6 Q CB 1.560 30.404 28.738 0.177 0.000 1.245 6 Q HN 0.989 nan 8.270 nan 0.000 0.437 7 S N 1.776 117.565 115.700 0.149 0.000 2.533 7 S HA 0.619 5.088 4.470 -0.002 0.000 0.271 7 S C -2.865 171.798 174.600 0.104 0.000 1.143 7 S CA -1.353 56.910 58.200 0.106 0.000 0.891 7 S CB 1.978 65.228 63.200 0.084 0.000 1.105 7 S HN 0.362 nan 8.310 nan 0.000 0.468 8 P HA 0.236 nan 4.420 nan 0.000 0.274 8 P C 0.025 177.364 177.300 0.064 0.000 1.260 8 P CA -0.030 63.105 63.100 0.059 0.000 0.793 8 P CB 0.670 32.395 31.700 0.043 0.000 1.048 9 D N -0.280 120.149 120.400 0.048 0.000 2.085 9 D HA -0.006 4.633 4.640 -0.002 0.000 0.199 9 D C 0.494 176.815 176.300 0.035 0.000 0.981 9 D CA 1.075 55.100 54.000 0.041 0.000 0.834 9 D CB 0.008 40.823 40.800 0.026 0.000 0.992 9 D HN 0.357 nan 8.370 nan 0.000 0.457 10 I N -0.463 120.125 120.570 0.031 0.000 2.644 10 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 10 I C -1.542 174.601 176.117 0.043 0.000 1.180 10 I CA -0.255 61.066 61.300 0.034 0.000 1.040 10 I CB 2.137 40.146 38.000 0.015 0.000 1.255 10 I HN -0.180 nan 8.210 nan 0.000 0.422 11 T N 5.765 120.355 114.554 0.060 0.000 2.916 11 T HA 0.724 5.073 4.350 -0.002 0.000 0.305 11 T C -1.002 173.752 174.700 0.090 0.000 1.119 11 T CA -0.525 61.614 62.100 0.064 0.000 1.008 11 T CB 1.754 70.650 68.868 0.046 0.000 1.129 11 T HN 0.691 nan 8.240 nan 0.000 0.480 12 A N 1.693 124.577 122.820 0.106 0.000 2.288 12 A HA 0.863 5.182 4.320 -0.002 0.000 0.320 12 A C -0.197 177.441 177.584 0.090 0.000 1.217 12 A CA -0.689 51.434 52.037 0.143 0.000 0.840 12 A CB 0.494 19.640 19.000 0.244 0.000 1.179 12 A HN 1.074 nan 8.150 nan 0.000 0.504 13 A N 2.283 125.140 122.820 0.062 0.000 2.355 13 A HA 0.722 5.041 4.320 -0.002 0.000 0.317 13 A C 0.223 177.811 177.584 0.007 0.000 1.094 13 A CA -0.448 51.603 52.037 0.023 0.000 0.764 13 A CB 0.840 19.841 19.000 0.001 0.000 1.230 13 A HN 0.861 nan 8.150 nan 0.000 0.448 14 S N 1.542 117.238 115.700 -0.006 0.000 2.580 14 S HA 0.389 4.858 4.470 -0.002 0.000 0.274 14 S C 0.374 174.956 174.600 -0.031 0.000 1.329 14 S CA -0.492 57.692 58.200 -0.025 0.000 1.036 14 S CB 0.352 63.538 63.200 -0.023 0.000 0.919 14 S HN 0.566 nan 8.310 nan 0.000 0.515 15 L N 2.083 123.284 121.223 -0.037 0.000 2.559 15 L HA 0.178 4.517 4.340 -0.002 0.000 0.282 15 L C 1.628 178.477 176.870 -0.035 0.000 1.232 15 L CA 0.670 55.490 54.840 -0.034 0.000 0.885 15 L CB -0.511 41.528 42.059 -0.033 0.000 1.131 15 L HN 1.084 nan 8.230 nan 0.000 0.498 16 G N 1.762 110.538 108.800 -0.041 0.000 2.205 16 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.261 16 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.261 16 G C 0.241 175.112 174.900 -0.049 0.000 0.980 16 G CA 0.466 45.539 45.100 -0.044 0.000 0.632 16 G HN 0.685 nan 8.290 nan 0.000 0.533 17 Q N 0.280 120.051 119.800 -0.048 0.000 2.340 17 Q HA 0.562 4.901 4.340 -0.002 0.000 0.249 17 Q C 0.334 176.293 176.000 -0.068 0.000 0.957 17 Q CA -0.459 55.315 55.803 -0.048 0.000 0.882 17 Q CB 0.567 29.284 28.738 -0.034 0.000 1.235 17 Q HN 0.206 nan 8.270 nan 0.000 0.439 18 K N 2.267 122.628 120.400 -0.066 0.000 2.297 18 K HA 0.316 4.635 4.320 -0.002 0.000 0.286 18 K C -1.680 174.869 176.600 -0.085 0.000 1.053 18 K CA -0.301 55.936 56.287 -0.085 0.000 0.940 18 K CB 0.981 33.439 32.500 -0.071 0.000 1.019 18 K HN 0.400 nan 8.250 nan 0.000 0.475 19 V N 3.882 123.725 119.914 -0.118 0.000 2.555 19 V HA 0.490 4.609 4.120 -0.002 0.000 0.302 19 V C -0.626 175.387 176.094 -0.135 0.000 1.038 19 V CA -0.798 61.433 62.300 -0.115 0.000 0.887 19 V CB 2.072 33.814 31.823 -0.134 0.000 0.991 19 V HN 0.885 nan 8.190 nan 0.000 0.434 20 T N 5.773 120.264 114.554 -0.104 0.000 2.906 20 T HA 0.603 4.952 4.350 -0.002 0.000 0.302 20 T C -0.458 174.192 174.700 -0.084 0.000 1.002 20 T CA -0.136 61.898 62.100 -0.110 0.000 0.988 20 T CB 0.716 69.539 68.868 -0.074 0.000 0.972 20 T HN 0.395 nan 8.240 nan 0.000 0.447 21 I N 3.550 124.041 120.570 -0.133 0.000 2.392 21 I HA 0.536 4.705 4.170 -0.002 0.000 0.295 21 I C 0.771 176.916 176.117 0.047 0.000 0.985 21 I CA -0.693 60.581 61.300 -0.044 0.000 1.221 21 I CB 1.742 39.688 38.000 -0.090 0.000 1.366 21 I HN 0.591 nan 8.210 nan 0.000 0.467 22 T N 1.704 116.376 114.554 0.197 0.000 2.908 22 T HA 0.509 4.858 4.350 -0.002 0.000 0.290 22 T C -0.918 174.021 174.700 0.398 0.000 1.034 22 T CA -0.773 61.505 62.100 0.297 0.000 1.010 22 T CB 1.756 70.725 68.868 0.168 0.000 1.068 22 T HN 0.667 nan 8.240 nan 0.000 0.481 23 c N 2.482 121.338 118.600 0.427 0.000 2.346 23 c HA 0.786 5.355 4.570 -0.002 0.000 0.326 23 c C 0.189 174.405 174.090 0.210 0.000 1.224 23 c CA -0.362 56.127 56.329 0.266 0.000 1.408 23 c CB 0.177 42.751 42.510 0.108 0.000 2.089 23 c HN 1.041 nan 8.230 nan 0.000 0.456 24 S N 4.133 119.919 115.700 0.143 0.000 2.442 24 S HA 0.773 5.242 4.470 -0.002 0.000 0.297 24 S C -0.049 174.606 174.600 0.091 0.000 1.131 24 S CA -0.232 58.036 58.200 0.113 0.000 1.092 24 S CB 0.831 64.082 63.200 0.084 0.000 0.998 24 S HN 1.185 nan 8.310 nan 0.000 0.478 25 A N 3.533 126.411 122.820 0.097 0.000 2.305 25 A HA 0.565 4.884 4.320 -0.002 0.000 0.322 25 A C 1.168 178.783 177.584 0.051 0.000 1.187 25 A CA -0.410 51.671 52.037 0.073 0.000 0.825 25 A CB 0.948 20.008 19.000 0.099 0.000 1.164 25 A HN 0.934 nan 8.150 nan 0.000 0.498 26 S N 1.361 117.083 115.700 0.036 0.000 2.419 26 S HA 0.005 4.474 4.470 -0.002 0.000 0.233 26 S C 0.872 175.488 174.600 0.027 0.000 1.016 26 S CA 1.821 60.037 58.200 0.026 0.000 0.974 26 S CB -0.222 62.989 63.200 0.017 0.000 0.786 26 S HN 0.848 nan 8.310 nan 0.000 0.492 30 V N -0.336 119.655 119.914 0.129 0.000 2.808 30 V HA 0.714 4.833 4.120 -0.002 0.000 0.308 30 V C 0.651 176.780 176.094 0.059 0.000 1.099 30 V CA -0.606 61.783 62.300 0.149 0.000 0.920 30 V CB 1.625 33.517 31.823 0.115 0.000 1.014 30 V HN 0.783 nan 8.190 nan 0.000 0.425 31 S N 2.289 117.992 115.700 0.004 0.000 2.368 31 S HA 0.107 4.576 4.470 -0.002 0.000 0.225 31 S C 0.017 174.015 174.600 -1.004 0.000 1.030 31 S CA 1.688 59.631 58.200 -0.427 0.000 0.999 31 S CB -0.379 62.639 63.200 -0.304 0.000 0.844 31 S HN 0.812 nan 8.310 nan 0.000 0.459 32 Y N -0.903 118.809 120.300 -0.981 0.000 2.553 32 Y HA 0.684 5.233 4.550 -0.002 0.000 0.347 32 Y C -0.423 175.012 175.900 -0.775 0.000 1.019 32 Y CA -1.167 56.412 58.100 -0.867 0.000 1.032 32 Y CB 1.451 39.271 38.460 -1.068 0.000 1.284 32 Y HN -0.023 nan 8.280 nan 0.000 0.466 33 M N 1.649 120.834 119.600 -0.692 0.000 2.457 33 M HA 0.505 4.984 4.480 -0.002 0.000 0.300 33 M C -1.804 174.198 176.300 -0.496 0.000 1.141 33 M CA -0.396 54.437 55.300 -0.778 0.000 0.901 33 M CB 1.470 33.276 32.600 -1.323 0.000 1.687 33 M HN 0.759 nan 8.290 nan 0.000 0.449 34 H N 1.298 120.248 119.070 -0.199 0.000 2.710 34 H HA 0.713 5.268 4.556 -0.002 0.000 0.361 34 H C -1.764 173.403 175.328 -0.267 0.000 1.175 34 H CA -0.441 55.554 56.048 -0.089 0.000 1.206 34 H CB 1.534 31.263 29.762 -0.054 0.000 1.750 34 H HN 0.686 nan 8.280 nan 0.000 0.553 35 W N 1.068 122.434 121.300 0.110 0.000 2.839 35 W HA 0.413 5.072 4.660 -0.002 0.000 0.334 35 W C -1.482 175.092 176.519 0.092 0.000 1.064 35 W CA -0.578 56.892 57.345 0.208 0.000 1.236 35 W CB 1.018 30.649 29.460 0.285 0.000 1.405 35 W HN 0.432 nan 8.180 nan 0.000 0.478 36 Y N 1.258 121.912 120.300 0.590 0.000 2.485 36 Y HA 0.426 4.975 4.550 -0.001 0.000 0.345 36 Y C 0.014 176.064 175.900 0.250 0.000 0.998 36 Y CA -1.347 57.013 58.100 0.434 0.000 1.059 36 Y CB 2.139 40.823 38.460 0.374 0.000 1.234 36 Y HN 0.308 nan 8.280 nan 0.000 0.461 37 Q N 2.946 122.811 119.800 0.109 0.000 2.322 37 Q HA 0.384 4.723 4.340 -0.002 0.000 0.265 37 Q C -1.515 174.319 176.000 -0.277 0.000 0.985 37 Q CA -0.795 54.720 55.803 -0.481 0.000 0.849 37 Q CB 1.767 29.729 28.738 -1.295 0.000 1.274 37 Q HN 0.820 nan 8.270 nan 0.000 0.449 38 Q N 3.498 123.132 119.800 -0.276 0.000 2.356 38 Q HA 0.444 4.783 4.340 -0.002 0.000 0.270 38 Q C -1.638 174.260 176.000 -0.171 0.000 1.058 38 Q CA -0.610 55.119 55.803 -0.124 0.000 0.802 38 Q CB 1.735 30.505 28.738 0.053 0.000 1.303 38 Q HN 0.528 nan 8.270 nan 0.000 0.444 39 K N 1.609 121.938 120.400 -0.118 0.000 2.378 39 K HA 0.363 4.682 4.320 -0.002 0.000 0.252 39 K C -0.537 176.037 176.600 -0.044 0.000 0.931 39 K CA -0.688 55.543 56.287 -0.092 0.000 0.794 39 K CB 1.890 34.335 32.500 -0.091 0.000 1.181 39 K HN 0.799 nan 8.250 nan 0.000 0.425 40 S N 1.242 116.926 115.700 -0.026 0.000 3.549 40 S HA -0.219 4.250 4.470 -0.002 0.000 0.366 40 S C 1.021 175.616 174.600 -0.009 0.000 1.012 40 S CA 0.839 59.034 58.200 -0.008 0.000 1.141 40 S CB -1.600 61.597 63.200 -0.005 0.000 0.910 40 S HN 1.193 nan 8.310 nan 0.000 0.471 41 G N 0.044 108.838 108.800 -0.010 0.000 2.200 41 G HA2 -0.409 3.549 3.960 -0.002 0.000 0.268 41 G HA3 -0.409 3.549 3.960 -0.002 0.000 0.268 41 G C 0.408 175.290 174.900 -0.029 0.000 0.986 41 G CA 1.521 46.611 45.100 -0.015 0.000 0.677 41 G HN 1.569 nan 8.290 nan 0.000 0.532 42 T N -1.654 112.884 114.554 -0.027 0.000 2.729 42 T HA 0.571 4.920 4.350 -0.002 0.000 0.298 42 T C 0.901 175.578 174.700 -0.037 0.000 1.013 42 T CA 0.287 62.370 62.100 -0.028 0.000 0.957 42 T CB 0.836 69.694 68.868 -0.017 0.000 1.130 42 T HN 0.592 nan 8.240 nan 0.000 0.526 43 S N 2.933 118.614 115.700 -0.031 0.000 2.575 43 S HA 0.171 4.640 4.470 -0.002 0.000 0.295 43 S C -2.131 172.459 174.600 -0.016 0.000 1.267 43 S CA -0.615 57.563 58.200 -0.035 0.000 1.074 43 S CB -0.497 62.694 63.200 -0.016 0.000 0.829 43 S HN 0.563 nan 8.310 nan 0.000 0.497 44 P HA 0.145 nan 4.420 nan 0.000 0.268 44 P C -0.548 176.838 177.300 0.145 0.000 1.205 44 P CA -0.078 63.040 63.100 0.030 0.000 0.771 44 P CB 0.424 32.081 31.700 -0.071 0.000 0.858 45 K N 4.383 124.913 120.400 0.216 0.000 2.206 45 K HA 0.412 4.731 4.320 -0.002 0.000 0.264 45 K C -2.507 174.380 176.600 0.479 0.000 0.967 45 K CA -2.195 54.274 56.287 0.304 0.000 0.844 45 K CB 0.848 33.519 32.500 0.284 0.000 1.099 45 K HN 0.261 nan 8.250 nan 0.000 0.441 46 P HA -0.091 nan 4.420 nan 0.000 0.264 46 P C -0.327 177.192 177.300 0.365 0.000 1.193 46 P CA 0.116 63.370 63.100 0.257 0.000 0.763 46 P CB 0.506 32.284 31.700 0.130 0.000 0.810 47 W N 4.274 125.586 121.300 0.021 0.000 3.127 47 W HA 0.300 4.959 4.660 -0.000 0.000 0.248 47 W C -0.151 176.414 176.519 0.077 0.000 1.058 47 W CA 0.127 57.496 57.345 0.041 0.000 1.783 47 W CB 0.574 30.080 29.460 0.077 0.000 1.030 47 W HN 0.138 nan 8.180 nan 0.000 0.653 48 I N 1.680 122.436 120.570 0.309 0.000 2.512 48 I HA 0.213 4.382 4.170 -0.002 0.000 0.287 48 I C -0.918 175.393 176.117 0.323 0.000 1.069 48 I CA -0.903 60.527 61.300 0.216 0.000 1.056 48 I CB 1.560 39.712 38.000 0.253 0.000 1.229 48 I HN -0.201 nan 8.210 nan 0.000 0.429 49 F N 2.670 122.712 119.950 0.153 0.000 2.598 49 F HA 0.602 5.128 4.527 -0.002 0.000 0.327 49 F C 0.379 176.354 175.800 0.290 0.000 1.057 49 F CA -0.972 57.188 58.000 0.267 0.000 0.957 49 F CB 0.926 39.943 39.000 0.028 0.000 1.278 49 F HN 0.527 nan 8.300 nan 0.000 0.484 50 E N 2.906 123.437 120.200 0.553 0.000 2.252 50 E HA -0.280 4.069 4.350 -0.002 0.000 0.218 50 E C 0.581 177.296 176.600 0.191 0.000 1.253 50 E CA 1.031 57.584 56.400 0.256 0.000 0.705 50 E CB -1.320 28.461 29.700 0.135 0.000 1.172 50 E HN 0.893 nan 8.360 nan 0.000 0.369 51 I N -2.770 117.910 120.570 0.184 0.000 4.237 51 I HA -0.485 3.684 4.170 -0.002 0.000 0.089 51 I C 1.382 177.608 176.117 0.181 0.000 0.547 51 I CA 2.294 63.723 61.300 0.214 0.000 1.130 51 I CB -1.658 36.486 38.000 0.239 0.000 1.005 51 I HN 0.487 nan 8.210 nan 0.000 0.181 52 S N -0.982 114.744 115.700 0.043 0.000 2.893 52 S HA 0.328 4.797 4.470 -0.002 0.000 0.258 52 S C 0.145 174.649 174.600 -0.160 0.000 1.034 52 S CA -0.679 57.508 58.200 -0.022 0.000 1.167 52 S CB 0.358 63.556 63.200 -0.004 0.000 1.137 52 S HN 0.333 nan 8.310 nan 0.000 0.650 53 K N 2.030 122.202 120.400 -0.380 0.000 2.234 53 K HA 0.445 4.764 4.320 -0.002 0.000 0.282 53 K C -0.633 175.633 176.600 -0.556 0.000 1.039 53 K CA -0.301 55.616 56.287 -0.617 0.000 0.928 53 K CB 1.058 32.830 32.500 -1.213 0.000 1.039 53 K HN 0.311 nan 8.250 nan 0.000 0.470 54 L N 2.666 123.718 121.223 -0.285 0.000 2.326 54 L HA 0.284 4.623 4.340 -0.002 0.000 0.278 54 L C 0.652 177.500 176.870 -0.036 0.000 1.092 54 L CA -0.647 54.084 54.840 -0.183 0.000 0.810 54 L CB 1.214 43.166 42.059 -0.178 0.000 1.153 54 L HN 0.728 nan 8.230 nan 0.000 0.439 55 A N 2.472 125.287 122.820 -0.008 0.000 2.366 55 A HA 0.190 4.509 4.320 -0.002 0.000 0.249 55 A C 0.479 178.029 177.584 -0.057 0.000 1.084 55 A CA -0.182 51.906 52.037 0.085 0.000 0.794 55 A CB 0.504 19.522 19.000 0.029 0.000 1.034 55 A HN 0.686 nan 8.150 nan 0.000 0.491 56 S N -0.126 115.568 115.700 -0.011 0.000 2.544 56 S HA 0.394 4.863 4.470 -0.002 0.000 0.290 56 S C 1.447 175.996 174.600 -0.084 0.000 1.276 56 S CA 1.254 59.434 58.200 -0.035 0.000 1.075 56 S CB -0.405 62.790 63.200 -0.008 0.000 0.849 56 S HN 2.398 nan 8.310 nan 0.000 0.494 57 G N 3.091 111.835 108.800 -0.094 0.000 2.234 57 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.235 57 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.235 57 G C 0.124 174.903 174.900 -0.201 0.000 0.997 57 G CA -0.042 44.998 45.100 -0.100 0.000 0.623 57 G HN 1.006 nan 8.290 nan 0.000 0.514 58 V N 3.302 122.982 119.914 -0.390 0.000 2.485 58 V HA 0.351 4.469 4.120 -0.002 0.000 0.287 58 V C -1.026 174.928 176.094 -0.234 0.000 1.022 58 V CA -0.746 61.164 62.300 -0.650 0.000 1.067 58 V CB 0.795 32.012 31.823 -1.011 0.000 0.967 58 V HN 0.231 nan 8.190 nan 0.000 0.479 59 P HA 0.115 nan 4.420 nan 0.000 0.268 59 P C 0.637 178.029 177.300 0.154 0.000 1.208 59 P CA -0.030 63.154 63.100 0.140 0.000 0.777 59 P CB 0.652 32.526 31.700 0.289 0.000 0.875 60 A N 3.416 126.280 122.820 0.073 0.000 2.070 60 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 60 A C 1.867 179.469 177.584 0.030 0.000 1.159 60 A CA 1.264 53.325 52.037 0.039 0.000 0.656 60 A CB -0.879 18.127 19.000 0.009 0.000 0.800 60 A HN 0.681 nan 8.150 nan 0.000 0.453 61 R N -1.865 118.643 120.500 0.013 0.000 2.285 61 R HA 0.044 4.383 4.340 -0.002 0.000 0.213 61 R C -0.458 175.714 176.300 -0.214 0.000 1.068 61 R CA 0.377 56.405 56.100 -0.121 0.000 1.004 61 R CB -0.487 29.694 30.300 -0.198 0.000 0.873 61 R HN 0.363 nan 8.270 nan 0.000 0.467 62 F N 1.754 121.689 119.950 -0.025 0.000 2.385 62 F HA 0.327 4.852 4.527 -0.002 0.000 0.336 62 F C 0.438 176.192 175.800 -0.078 0.000 1.100 62 F CA -0.216 57.763 58.000 -0.035 0.000 1.116 62 F CB 1.742 40.744 39.000 0.004 0.000 1.166 62 F HN 0.081 nan 8.300 nan 0.000 0.511 63 S N 1.107 116.859 115.700 0.087 0.000 2.547 63 S HA 0.879 5.347 4.470 -0.002 0.000 0.270 63 S C -0.854 173.720 174.600 -0.042 0.000 1.150 63 S CA -0.864 57.340 58.200 0.006 0.000 0.850 63 S CB 1.577 64.761 63.200 -0.027 0.000 1.118 63 S HN 0.969 nan 8.310 nan 0.000 0.461 64 G N 0.227 109.008 108.800 -0.033 0.000 2.563 64 G HA2 0.814 4.773 3.960 -0.002 0.000 0.302 64 G HA3 0.814 4.773 3.960 -0.002 0.000 0.302 64 G C -0.784 174.144 174.900 0.047 0.000 1.301 64 G CA -0.381 44.698 45.100 -0.034 0.000 0.965 64 G HN 1.756 nan 8.290 nan 0.000 0.480 65 S N -0.997 114.764 115.700 0.102 0.000 2.615 65 S HA 0.960 5.429 4.470 -0.002 0.000 0.269 65 S C -0.212 174.466 174.600 0.130 0.000 1.161 65 S CA 0.041 58.297 58.200 0.092 0.000 0.817 65 S CB 1.698 64.904 63.200 0.010 0.000 1.131 65 S HN 2.599 nan 8.310 nan 0.000 0.467 66 G N -0.109 108.667 108.800 -0.040 0.000 2.359 66 G HA2 0.487 4.446 3.960 -0.002 0.000 0.314 66 G HA3 0.487 4.446 3.960 -0.002 0.000 0.314 66 G C -1.113 173.378 174.900 -0.681 0.000 1.364 66 G CA -0.081 44.780 45.100 -0.398 0.000 0.978 66 G HN 1.458 nan 8.290 nan 0.000 0.615 67 S N -1.738 113.344 115.700 -1.029 0.000 2.587 67 S HA 0.767 5.236 4.470 -0.002 0.000 0.269 67 S C 1.067 175.325 174.600 -0.570 0.000 1.154 67 S CA 0.795 58.596 58.200 -0.665 0.000 0.824 67 S CB 1.037 64.048 63.200 -0.314 0.000 1.118 67 S HN 2.736 nan 8.310 nan 0.000 0.462 68 G N 1.896 110.560 108.800 -0.226 0.000 2.723 68 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.356 68 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.356 68 G C 0.911 175.825 174.900 0.023 0.000 1.164 68 G CA 1.746 46.804 45.100 -0.070 0.000 0.939 68 G HN 0.898 nan 8.290 nan 0.000 0.570 69 T N 0.044 114.583 114.554 -0.025 0.000 3.060 69 T HA 0.498 4.847 4.350 -0.002 0.000 0.249 69 T C 0.659 175.389 174.700 0.051 0.000 1.079 69 T CA 1.274 63.400 62.100 0.042 0.000 1.013 69 T CB 0.111 68.992 68.868 0.022 0.000 0.975 69 T HN 0.662 nan 8.240 nan 0.000 0.518 70 S N 0.499 116.148 115.700 -0.086 0.000 2.557 70 S HA 0.716 5.185 4.470 -0.002 0.000 0.291 70 S C -1.893 172.573 174.600 -0.224 0.000 1.116 70 S CA -0.628 57.549 58.200 -0.038 0.000 0.992 70 S CB 0.782 63.959 63.200 -0.038 0.000 1.028 70 S HN 0.239 nan 8.310 nan 0.000 0.484 71 Y N 1.230 121.610 120.300 0.134 0.000 2.581 71 Y HA 0.682 5.231 4.550 -0.002 0.000 0.345 71 Y C 0.110 176.226 175.900 0.359 0.000 1.036 71 Y CA -0.575 57.662 58.100 0.229 0.000 1.042 71 Y CB 2.417 41.036 38.460 0.266 0.000 1.289 71 Y HN 0.753 nan 8.280 nan 0.000 0.471 72 S N 1.536 117.522 115.700 0.477 0.000 2.537 72 S HA 0.711 5.179 4.470 -0.002 0.000 0.270 72 S C -1.990 172.486 174.600 -0.207 0.000 1.142 72 S CA -0.883 57.434 58.200 0.195 0.000 0.870 72 S CB 1.642 64.878 63.200 0.060 0.000 1.112 72 S HN 0.814 nan 8.310 nan 0.000 0.466 73 L N 1.720 122.493 121.223 -0.750 0.000 2.329 73 L HA 0.858 5.197 4.340 -0.002 0.000 0.279 73 L C -1.118 175.487 176.870 -0.442 0.000 1.014 73 L CA 0.019 54.334 54.840 -0.875 0.000 0.814 73 L CB 1.990 43.140 42.059 -1.515 0.000 1.257 73 L HN 0.925 nan 8.230 nan 0.000 0.424 74 T N 5.848 120.241 114.554 -0.269 0.000 2.893 74 T HA 0.468 4.816 4.350 -0.002 0.000 0.293 74 T C -0.961 173.607 174.700 -0.221 0.000 1.027 74 T CA -0.323 61.651 62.100 -0.210 0.000 0.988 74 T CB 1.745 70.525 68.868 -0.148 0.000 1.043 74 T HN 0.587 nan 8.240 nan 0.000 0.461 75 I N 2.796 123.191 120.570 -0.291 0.000 2.411 75 I HA 0.283 4.452 4.170 -0.002 0.000 0.284 75 I C 1.346 177.292 176.117 -0.285 0.000 1.012 75 I CA -0.507 60.526 61.300 -0.445 0.000 1.119 75 I CB 1.324 38.939 38.000 -0.641 0.000 1.261 75 I HN 0.791 nan 8.210 nan 0.000 0.448 76 S N 4.265 119.825 115.700 -0.233 0.000 2.370 76 S HA -0.122 4.347 4.470 -0.002 0.000 0.226 76 S C 0.957 175.473 174.600 -0.140 0.000 1.033 76 S CA 0.993 59.101 58.200 -0.154 0.000 1.011 76 S CB -0.216 62.913 63.200 -0.119 0.000 0.852 76 S HN 0.634 nan 8.310 nan 0.000 0.457 77 S N 0.789 116.392 115.700 -0.163 0.000 2.745 77 S HA 0.557 5.026 4.470 -0.002 0.000 0.283 77 S C -0.579 173.939 174.600 -0.138 0.000 1.170 77 S CA -0.752 57.374 58.200 -0.122 0.000 1.119 77 S CB 0.549 63.696 63.200 -0.087 0.000 1.035 77 S HN 0.425 nan 8.310 nan 0.000 0.483 78 M N 4.680 124.208 119.600 -0.120 0.000 2.338 78 M HA 0.214 4.693 4.480 -0.002 0.000 0.360 78 M C -0.172 176.096 176.300 -0.052 0.000 1.547 78 M CA 1.184 56.426 55.300 -0.097 0.000 1.001 78 M CB -0.284 32.277 32.600 -0.066 0.000 2.008 78 M HN 0.661 nan 8.290 nan 0.000 0.464 79 E N 2.976 123.161 120.200 -0.024 0.000 2.281 79 E HA 0.619 4.968 4.350 -0.002 0.000 0.262 79 E C 0.541 177.167 176.600 0.043 0.000 0.933 79 E CA -0.284 56.124 56.400 0.013 0.000 0.809 79 E CB 1.428 31.149 29.700 0.035 0.000 1.242 79 E HN 0.819 nan 8.360 nan 0.000 0.418 80 A N 1.557 124.399 122.820 0.035 0.000 1.865 80 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 80 A C 1.745 179.368 177.584 0.064 0.000 1.191 80 A CA 2.218 54.276 52.037 0.034 0.000 0.623 80 A CB -0.824 18.186 19.000 0.015 0.000 0.826 80 A HN 0.780 nan 8.150 nan 0.000 0.444 81 E N -0.457 119.797 120.200 0.091 0.000 2.472 81 E HA -0.153 4.196 4.350 -0.002 0.000 0.200 81 E C 0.168 176.870 176.600 0.171 0.000 1.046 81 E CA 1.021 57.490 56.400 0.116 0.000 0.871 81 E CB -0.280 29.503 29.700 0.138 0.000 0.806 81 E HN 0.507 nan 8.360 nan 0.000 0.533 82 D N 1.281 121.809 120.400 0.213 0.000 2.340 82 D HA 0.089 4.728 4.640 -0.002 0.000 0.220 82 D C 0.252 176.721 176.300 0.282 0.000 1.039 82 D CA 0.417 54.624 54.000 0.345 0.000 0.866 82 D CB 0.247 41.247 40.800 0.333 0.000 0.913 82 D HN 0.291 nan 8.370 nan 0.000 0.523 83 A N 0.732 123.642 122.820 0.151 0.000 2.451 83 A HA 0.551 4.870 4.320 -0.002 0.000 0.266 83 A C 0.419 178.026 177.584 0.037 0.000 1.119 83 A CA 0.348 52.453 52.037 0.114 0.000 0.786 83 A CB 0.188 19.228 19.000 0.066 0.000 1.061 83 A HN 0.204 nan 8.150 nan 0.000 0.503 84 A N 2.360 125.185 122.820 0.008 0.000 2.375 84 A HA 0.604 4.923 4.320 -0.002 0.000 0.299 84 A C -1.231 176.208 177.584 -0.242 0.000 1.044 84 A CA -0.614 51.303 52.037 -0.200 0.000 0.585 84 A CB 0.042 18.763 19.000 -0.466 0.000 1.438 84 A HN 0.812 nan 8.150 nan 0.000 0.574 85 I N 0.524 120.870 120.570 -0.375 0.000 2.377 85 I HA 0.494 4.663 4.170 -0.002 0.000 0.293 85 I C -1.371 174.405 176.117 -0.569 0.000 0.987 85 I CA -0.380 60.711 61.300 -0.349 0.000 1.185 85 I CB 1.344 39.163 38.000 -0.302 0.000 1.341 85 I HN 0.564 nan 8.210 nan 0.000 0.455 86 Y N 5.183 125.359 120.300 -0.206 0.000 2.352 86 Y HA 0.507 5.056 4.550 -0.001 0.000 0.339 86 Y C -0.808 175.073 175.900 -0.032 0.000 0.992 86 Y CA -0.555 57.544 58.100 -0.002 0.000 1.100 86 Y CB 1.431 39.977 38.460 0.143 0.000 1.192 86 Y HN 0.329 nan 8.280 nan 0.000 0.458 87 Y N 1.881 122.458 120.300 0.461 0.000 2.376 87 Y HA 0.510 5.058 4.550 -0.003 0.000 0.340 87 Y C 0.098 176.207 175.900 0.349 0.000 0.965 87 Y CA -1.457 56.875 58.100 0.387 0.000 1.078 87 Y CB 1.253 39.920 38.460 0.346 0.000 1.193 87 Y HN 0.731 nan 8.280 nan 0.000 0.452 88 c N 1.717 120.387 118.600 0.117 0.000 2.335 88 c HA 0.835 5.404 4.570 -0.002 0.000 0.363 88 c C -0.456 173.583 174.090 -0.086 0.000 1.198 88 c CA -0.690 55.336 56.329 -0.505 0.000 2.279 88 c CB 1.163 42.951 42.510 -1.203 0.000 2.334 88 c HN 0.901 nan 8.230 nan 0.000 0.559 89 Q N 0.871 120.561 119.800 -0.183 0.000 2.320 89 Q HA 0.321 4.660 4.340 -0.002 0.000 0.272 89 Q C -1.223 174.684 176.000 -0.155 0.000 1.023 89 Q CA -0.148 55.556 55.803 -0.165 0.000 0.855 89 Q CB 1.867 30.480 28.738 -0.208 0.000 1.367 89 Q HN 0.965 nan 8.270 nan 0.000 0.406 90 Q N 3.185 122.896 119.800 -0.147 0.000 2.392 90 Q HA 0.058 4.396 4.340 -0.002 0.000 0.262 90 Q C 0.561 176.628 176.000 0.112 0.000 1.003 90 Q CA -0.340 55.429 55.803 -0.055 0.000 0.888 90 Q CB 0.514 29.217 28.738 -0.058 0.000 1.260 90 Q HN 0.878 nan 8.270 nan 0.000 0.435 91 W N 3.756 124.975 121.300 -0.135 0.000 2.519 91 W HA -0.031 4.628 4.660 -0.002 0.000 0.266 91 W C -0.443 176.199 176.519 0.205 0.000 1.253 91 W CA 0.355 57.750 57.345 0.082 0.000 1.274 91 W CB -0.962 28.490 29.460 -0.013 0.000 1.114 91 W HN 0.741 nan 8.180 nan 0.000 0.596 92 N N -0.466 117.982 118.700 -0.420 0.000 2.518 92 N HA 0.020 4.759 4.740 -0.002 0.000 0.284 92 N C 1.054 175.960 175.510 -1.007 0.000 1.230 92 N CA -0.418 52.223 53.050 -0.681 0.000 0.941 92 N CB 0.077 38.108 38.487 -0.760 0.000 1.219 92 N HN 0.086 nan 8.380 nan 0.000 0.560 93 Y N -0.191 119.400 120.300 -1.181 0.000 2.563 93 Y HA -0.323 4.226 4.550 -0.002 0.000 0.232 93 Y C -1.517 173.538 175.900 -1.409 0.000 1.408 93 Y CA 2.100 59.386 58.100 -1.356 0.000 0.945 93 Y CB -1.613 36.537 38.460 -0.518 0.000 0.730 93 Y HN 0.458 nan 8.280 nan 0.000 0.549 97 T N 2.129 116.567 114.554 -0.192 0.000 2.928 97 T HA 0.280 4.629 4.350 -0.002 0.000 0.305 97 T C -0.160 174.440 174.700 -0.167 0.000 1.035 97 T CA 0.764 62.798 62.100 -0.109 0.000 1.145 97 T CB 0.372 69.188 68.868 -0.086 0.000 0.963 97 T HN -0.012 nan 8.240 nan 0.000 0.545 98 F N 1.079 121.024 119.950 -0.007 0.000 2.425 98 F HA 0.551 5.078 4.527 0.000 0.000 0.331 98 F C 1.266 177.099 175.800 0.055 0.000 1.085 98 F CA -0.732 57.277 58.000 0.015 0.000 1.028 98 F CB 0.896 39.849 39.000 -0.078 0.000 1.177 98 F HN 0.652 nan 8.300 nan 0.000 0.487 99 G N 0.426 109.398 108.800 0.286 0.000 2.634 99 G HA2 0.337 4.296 3.960 -0.002 0.000 0.255 99 G HA3 0.337 4.296 3.960 -0.002 0.000 0.255 99 G C 1.056 176.145 174.900 0.315 0.000 1.205 99 G CA -0.248 44.982 45.100 0.217 0.000 0.884 99 G HN 0.942 nan 8.290 nan 0.000 0.549 100 G N -1.076 107.855 108.800 0.219 0.000 2.498 100 G HA2 0.425 4.384 3.960 -0.002 0.000 0.219 100 G HA3 0.425 4.384 3.960 -0.002 0.000 0.219 100 G C 1.057 176.102 174.900 0.242 0.000 1.119 100 G CA 1.026 46.254 45.100 0.213 0.000 0.766 100 G HN 2.045 nan 8.290 nan 0.000 0.552 101 G N -2.111 106.796 108.800 0.179 0.000 2.719 101 G HA2 0.150 4.109 3.960 -0.002 0.000 0.686 101 G HA3 0.150 4.109 3.960 -0.002 0.000 0.686 101 G C -0.551 174.300 174.900 -0.080 0.000 1.201 101 G CA -0.354 44.626 45.100 -0.201 0.000 0.768 101 G HN 0.656 nan 8.290 nan 0.000 0.629 102 T N 1.792 116.302 114.554 -0.075 0.000 2.809 102 T HA 0.521 4.870 4.350 -0.002 0.000 0.284 102 T C 0.212 174.935 174.700 0.039 0.000 0.992 102 T CA -0.592 61.536 62.100 0.048 0.000 0.957 102 T CB 1.642 70.603 68.868 0.155 0.000 0.942 102 T HN 0.699 nan 8.240 nan 0.000 0.439 103 K N 3.551 123.967 120.400 0.027 0.000 2.267 103 K HA 0.445 4.764 4.320 -0.002 0.000 0.282 103 K C -0.865 175.793 176.600 0.096 0.000 1.078 103 K CA -0.743 55.566 56.287 0.037 0.000 0.903 103 K CB 0.362 32.872 32.500 0.016 0.000 1.111 103 K HN 0.323 nan 8.250 nan 0.000 0.475 104 L N 4.627 125.941 121.223 0.151 0.000 2.272 104 L HA 0.312 4.650 4.340 -0.002 0.000 0.289 104 L C -0.277 176.676 176.870 0.140 0.000 1.032 104 L CA 0.544 55.482 54.840 0.163 0.000 0.810 104 L CB 1.069 43.280 42.059 0.253 0.000 1.205 104 L HN 0.833 nan 8.230 nan 0.000 0.422 105 E N 3.245 123.524 120.200 0.131 0.000 4.168 105 E HA 0.409 4.757 4.350 -0.002 0.000 0.270 105 E C -0.921 175.749 176.600 0.118 0.000 0.941 105 E CA -0.853 55.632 56.400 0.141 0.000 1.248 105 E CB 0.938 30.768 29.700 0.217 0.000 2.362 105 E HN 0.426 nan 8.360 nan 0.000 0.486 106 K N 0.543 120.940 120.400 -0.006 0.000 2.502 106 K HA 0.410 4.729 4.320 -0.002 0.000 0.257 106 K C -1.330 175.095 176.600 -0.292 0.000 0.938 106 K CA -0.551 55.710 56.287 -0.043 0.000 0.819 106 K CB 2.458 34.988 32.500 0.050 0.000 1.333 106 K HN 0.297 nan 8.250 nan 0.000 0.434 107 R N 1.797 121.917 120.500 -0.633 0.000 2.766 107 R HA 0.546 4.884 4.340 -0.002 0.000 0.270 107 R C -1.528 174.533 176.300 -0.399 0.000 1.035 107 R CA -0.500 55.273 56.100 -0.546 0.000 0.911 107 R CB 1.433 31.316 30.300 -0.696 0.000 1.243 107 R HN 0.685 nan 8.270 nan 0.000 0.460 108 A N 1.530 124.241 122.820 -0.183 0.000 2.425 108 A HA 0.228 4.547 4.320 -0.002 0.000 0.249 108 A C -0.592 177.063 177.584 0.118 0.000 1.084 108 A CA -0.146 51.885 52.037 -0.011 0.000 0.781 108 A CB 0.024 19.025 19.000 0.002 0.000 1.019 108 A HN 0.649 nan 8.150 nan 0.000 0.490 109 D N 0.533 121.074 120.400 0.235 0.000 2.506 109 D HA 0.399 5.038 4.640 -0.002 0.000 0.234 109 D C 0.152 176.622 176.300 0.284 0.000 1.143 109 D CA 1.576 55.785 54.000 0.348 0.000 0.871 109 D CB 0.743 41.687 40.800 0.241 0.000 1.190 109 D HN 0.756 nan 8.370 nan 0.000 0.459 110 A N 0.970 124.013 122.820 0.370 0.000 2.427 110 A HA 0.672 4.991 4.320 -0.002 0.000 0.298 110 A C -0.450 177.305 177.584 0.285 0.000 1.036 110 A CA -0.680 51.518 52.037 0.268 0.000 0.701 110 A CB 1.464 20.596 19.000 0.220 0.000 1.250 110 A HN 0.549 nan 8.150 nan 0.000 0.412 111 A N 3.852 126.791 122.820 0.197 0.000 2.371 111 A HA 0.741 5.059 4.320 -0.002 0.000 0.257 111 A C -2.225 175.405 177.584 0.077 0.000 1.089 111 A CA -1.316 50.799 52.037 0.130 0.000 0.794 111 A CB -0.237 18.828 19.000 0.108 0.000 1.029 111 A HN 0.608 nan 8.150 nan 0.000 0.488 112 P HA 0.199 nan 4.420 nan 0.000 0.274 112 P C -0.547 176.784 177.300 0.051 0.000 1.231 112 P CA 0.007 63.138 63.100 0.051 0.000 0.790 112 P CB 0.736 32.320 31.700 -0.194 0.000 0.951 113 T N 1.854 116.468 114.554 0.099 0.000 2.762 113 T HA 0.276 4.625 4.350 -0.002 0.000 0.303 113 T C 0.183 174.932 174.700 0.082 0.000 0.977 113 T CA -0.304 61.842 62.100 0.075 0.000 0.961 113 T CB 0.078 68.996 68.868 0.083 0.000 0.944 113 T HN 0.082 nan 8.240 nan 0.000 0.481 114 V N 3.615 123.550 119.914 0.036 0.000 2.465 114 V HA 0.541 4.660 4.120 -0.002 0.000 0.279 114 V C 0.303 176.408 176.094 0.018 0.000 1.045 114 V CA -0.478 61.833 62.300 0.018 0.000 0.938 114 V CB 1.540 33.330 31.823 -0.055 0.000 0.986 114 V HN 0.871 nan 8.190 nan 0.000 0.467 115 S N 4.650 120.379 115.700 0.048 0.000 2.571 115 S HA 0.642 5.111 4.470 -0.002 0.000 0.284 115 S C -0.692 173.768 174.600 -0.233 0.000 1.128 115 S CA -0.374 57.783 58.200 -0.070 0.000 0.970 115 S CB 1.727 65.015 63.200 0.147 0.000 1.039 115 S HN 0.676 nan 8.310 nan 0.000 0.485 116 I N 3.083 123.387 120.570 -0.443 0.000 2.493 116 I HA 0.697 4.866 4.170 -0.002 0.000 0.298 116 I C -1.843 173.869 176.117 -0.676 0.000 0.998 116 I CA -0.997 60.128 61.300 -0.293 0.000 1.137 116 I CB 0.916 38.932 38.000 0.027 0.000 1.310 116 I HN 0.551 nan 8.210 nan 0.000 0.445 117 F N 6.391 126.361 119.950 0.033 0.000 2.547 117 F HA 0.567 5.095 4.527 0.000 0.000 0.316 117 F C -2.391 173.283 175.800 -0.209 0.000 1.121 117 F CA -2.138 55.789 58.000 -0.122 0.000 0.911 117 F CB 1.378 40.309 39.000 -0.114 0.000 1.179 117 F HN 0.248 nan 8.300 nan 0.000 0.443 118 P HA 0.301 nan 4.420 nan 0.000 0.277 118 P C -2.658 174.492 177.300 -0.251 0.000 1.271 118 P CA -1.454 61.354 63.100 -0.486 0.000 0.795 118 P CB 0.205 31.423 31.700 -0.803 0.000 1.101 119 P HA 0.063 nan 4.420 nan 0.000 0.271 119 P C -0.094 177.083 177.300 -0.206 0.000 1.216 119 P CA 0.167 63.061 63.100 -0.344 0.000 0.776 119 P CB 0.181 31.510 31.700 -0.619 0.000 0.881 120 S N 1.042 116.655 115.700 -0.144 0.000 2.614 120 S HA 0.132 4.601 4.470 -0.002 0.000 0.265 120 S C 1.268 175.826 174.600 -0.070 0.000 1.303 120 S CA -0.206 57.940 58.200 -0.090 0.000 1.000 120 S CB 0.427 63.583 63.200 -0.073 0.000 0.935 120 S HN 0.312 nan 8.310 nan 0.000 0.551 121 S N 1.197 116.873 115.700 -0.041 0.000 2.368 121 S HA -0.115 4.354 4.470 -0.002 0.000 0.225 121 S C 1.766 176.350 174.600 -0.027 0.000 1.030 121 S CA 1.645 59.832 58.200 -0.022 0.000 0.999 121 S CB -0.645 62.548 63.200 -0.011 0.000 0.844 121 S HN 0.830 nan 8.310 nan 0.000 0.459 122 E N 1.388 121.568 120.200 -0.032 0.000 2.058 122 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 122 E C 2.178 178.755 176.600 -0.039 0.000 0.997 122 E CA 1.252 57.633 56.400 -0.031 0.000 0.801 122 E CB -0.236 29.445 29.700 -0.032 0.000 0.746 122 E HN 0.579 nan 8.360 nan 0.000 0.450 123 Q N 0.309 120.076 119.800 -0.056 0.000 2.079 123 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 123 Q C 2.103 178.066 176.000 -0.063 0.000 0.974 123 Q CA 1.020 56.783 55.803 -0.067 0.000 0.840 123 Q CB -0.048 28.631 28.738 -0.098 0.000 0.898 123 Q HN 0.297 nan 8.270 nan 0.000 0.430 124 L N 0.500 121.685 121.223 -0.062 0.000 2.083 124 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 124 L C 2.700 179.564 176.870 -0.011 0.000 1.083 124 L CA 1.688 56.507 54.840 -0.036 0.000 0.752 124 L CB -0.642 41.409 42.059 -0.012 0.000 0.899 124 L HN 0.445 nan 8.230 nan 0.000 0.433 125 T N -4.893 109.655 114.554 -0.011 0.000 3.007 125 T HA -0.081 4.268 4.350 -0.002 0.000 0.270 125 T C 1.752 176.447 174.700 -0.009 0.000 1.107 125 T CA 1.200 63.297 62.100 -0.004 0.000 1.118 125 T CB -0.189 68.676 68.868 -0.005 0.000 0.889 125 T HN 0.169 nan 8.240 nan 0.000 0.506 126 S N 0.516 116.206 115.700 -0.017 0.000 2.527 126 S HA 0.400 4.868 4.470 -0.002 0.000 0.222 126 S C 1.798 176.388 174.600 -0.016 0.000 0.985 126 S CA 0.405 58.593 58.200 -0.019 0.000 0.921 126 S CB -0.292 62.892 63.200 -0.028 0.000 0.772 126 S HN 1.002 nan 8.310 nan 0.000 0.529 127 G N 0.757 109.550 108.800 -0.013 0.000 2.157 127 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.239 127 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.239 127 G C 0.177 175.069 174.900 -0.014 0.000 0.982 127 G CA -0.233 44.863 45.100 -0.006 0.000 0.650 127 G HN 0.845 nan 8.290 nan 0.000 0.527 128 G N -1.174 107.605 108.800 -0.035 0.000 2.685 128 G HA2 0.981 4.940 3.960 -0.002 0.000 0.298 128 G HA3 0.981 4.940 3.960 -0.002 0.000 0.298 128 G C -0.520 174.320 174.900 -0.100 0.000 1.277 128 G CA -0.093 44.974 45.100 -0.055 0.000 0.986 128 G HN 1.742 nan 8.290 nan 0.000 0.487 129 A N -0.123 122.612 122.820 -0.141 0.000 2.485 129 A HA 0.705 5.024 4.320 -0.002 0.000 0.285 129 A C -0.634 176.784 177.584 -0.277 0.000 1.045 129 A CA -0.398 51.475 52.037 -0.273 0.000 0.792 129 A CB 1.241 20.036 19.000 -0.341 0.000 1.307 129 A HN 0.883 nan 8.150 nan 0.000 0.406 130 S N 0.807 116.334 115.700 -0.290 0.000 2.502 130 S HA 0.650 5.119 4.470 -0.002 0.000 0.304 130 S C -0.452 173.989 174.600 -0.265 0.000 1.097 130 S CA -0.527 57.522 58.200 -0.253 0.000 1.045 130 S CB 1.684 64.776 63.200 -0.180 0.000 1.019 130 S HN 0.769 nan 8.310 nan 0.000 0.481 131 V N 3.662 123.412 119.914 -0.273 0.000 2.398 131 V HA 0.507 4.626 4.120 -0.002 0.000 0.286 131 V C -0.236 175.850 176.094 -0.013 0.000 1.026 131 V CA -0.628 61.596 62.300 -0.126 0.000 0.868 131 V CB 1.457 33.208 31.823 -0.120 0.000 0.982 131 V HN 0.667 nan 8.190 nan 0.000 0.443 132 V N 3.734 123.726 119.914 0.131 0.000 2.547 132 V HA 0.523 4.642 4.120 -0.002 0.000 0.299 132 V C -0.225 176.001 176.094 0.219 0.000 1.040 132 V CA -0.466 61.890 62.300 0.093 0.000 0.913 132 V CB 1.865 33.574 31.823 -0.190 0.000 0.992 132 V HN 1.010 nan 8.190 nan 0.000 0.449 133 c N 5.642 124.294 118.600 0.087 0.000 2.481 133 c HA 0.746 5.314 4.570 -0.002 0.000 0.324 133 c C -1.070 172.951 174.090 -0.116 0.000 1.170 133 c CA -0.649 55.668 56.329 -0.021 0.000 1.361 133 c CB 0.158 42.567 42.510 -0.169 0.000 1.977 133 c HN 0.671 nan 8.230 nan 0.000 0.459 134 F N 5.575 125.641 119.950 0.192 0.000 2.443 134 F HA 0.727 5.251 4.527 -0.005 0.000 0.335 134 F C -0.119 175.726 175.800 0.075 0.000 1.104 134 F CA -1.014 57.070 58.000 0.140 0.000 1.013 134 F CB 1.547 40.668 39.000 0.202 0.000 1.136 134 F HN 0.281 nan 8.300 nan 0.000 0.470 135 L N 4.729 126.121 121.223 0.281 0.000 2.401 135 L HA 0.414 4.753 4.340 -0.002 0.000 0.263 135 L C -0.565 176.526 176.870 0.368 0.000 1.004 135 L CA -0.355 54.592 54.840 0.178 0.000 0.881 135 L CB 0.485 42.530 42.059 -0.024 0.000 1.219 135 L HN 0.429 nan 8.230 nan 0.000 0.441 136 N N 2.281 121.158 118.700 0.294 0.000 2.472 136 N HA 0.379 5.118 4.740 -0.002 0.000 0.289 136 N C -0.240 175.407 175.510 0.229 0.000 1.156 136 N CA -0.667 52.526 53.050 0.239 0.000 0.940 136 N CB 1.156 39.701 38.487 0.097 0.000 1.200 136 N HN 0.387 nan 8.380 nan 0.000 0.511 137 N N 0.476 119.215 118.700 0.064 0.000 2.650 137 N HA -0.211 4.528 4.740 -0.002 0.000 0.272 137 N C -1.080 174.483 175.510 0.089 0.000 1.058 137 N CA 0.814 53.863 53.050 -0.001 0.000 0.765 137 N CB -1.339 37.160 38.487 0.021 0.000 0.902 137 N HN 0.434 nan 8.380 nan 0.000 0.551 138 F N -1.109 118.891 119.950 0.082 0.000 2.579 138 F HA 0.819 5.344 4.527 -0.004 0.000 0.324 138 F C -0.554 175.404 175.800 0.263 0.000 1.058 138 F CA -1.406 56.625 58.000 0.052 0.000 0.944 138 F CB 1.347 40.208 39.000 -0.231 0.000 1.245 138 F HN 0.043 nan 8.300 nan 0.000 0.477 139 Y N 2.322 122.877 120.300 0.425 0.000 2.482 139 Y HA 0.503 5.052 4.550 -0.002 0.000 0.334 139 Y C -2.895 173.344 175.900 0.564 0.000 1.091 139 Y CA -2.205 56.165 58.100 0.450 0.000 1.027 139 Y CB 2.537 41.123 38.460 0.210 0.000 1.306 139 Y HN 0.530 nan 8.280 nan 0.000 0.446 140 P HA 0.076 nan 4.420 nan 0.000 0.282 140 P C -0.207 177.104 177.300 0.018 0.000 1.286 140 P CA 0.011 62.678 63.100 -0.722 0.000 0.777 140 P CB 1.254 32.673 31.700 -0.469 0.000 1.184 141 K N -0.466 119.791 120.400 -0.239 0.000 2.148 141 K HA -0.052 4.267 4.320 -0.002 0.000 0.204 141 K C 0.267 176.914 176.600 0.078 0.000 1.050 141 K CA 0.804 56.881 56.287 -0.349 0.000 0.942 141 K CB -0.328 31.537 32.500 -1.058 0.000 0.724 141 K HN 0.383 nan 8.250 nan 0.000 0.446 142 D N 1.423 121.834 120.400 0.018 0.000 2.487 142 D HA 0.024 4.663 4.640 -0.002 0.000 0.243 142 D C -0.181 176.214 176.300 0.159 0.000 1.154 142 D CA 0.847 54.873 54.000 0.043 0.000 0.876 142 D CB 0.880 41.659 40.800 -0.035 0.000 1.161 142 D HN 0.248 nan 8.370 nan 0.000 0.478 143 I N 1.624 122.273 120.570 0.132 0.000 2.785 143 I HA 0.151 4.320 4.170 -0.002 0.000 0.293 143 I C -1.762 174.388 176.117 0.055 0.000 1.446 143 I CA -0.730 60.608 61.300 0.063 0.000 1.028 143 I CB 2.466 40.339 38.000 -0.212 0.000 1.349 143 I HN 0.133 nan 8.210 nan 0.000 0.438 144 N N 5.211 123.912 118.700 0.003 0.000 2.372 144 N HA 0.589 5.328 4.740 -0.002 0.000 0.285 144 N C -1.933 173.551 175.510 -0.044 0.000 1.008 144 N CA -0.397 52.660 53.050 0.011 0.000 0.880 144 N CB 2.278 40.770 38.487 0.007 0.000 1.239 144 N HN 0.374 nan 8.380 nan 0.000 0.484 145 V N 3.774 123.669 119.914 -0.032 0.000 2.448 145 V HA 0.548 4.667 4.120 -0.002 0.000 0.295 145 V C -0.952 175.095 176.094 -0.079 0.000 1.025 145 V CA -0.621 61.609 62.300 -0.116 0.000 0.859 145 V CB 1.099 32.834 31.823 -0.146 0.000 0.988 145 V HN 0.744 nan 8.190 nan 0.000 0.431 146 K N 5.977 126.289 120.400 -0.145 0.000 2.426 146 K HA 0.455 4.774 4.320 -0.002 0.000 0.254 146 K C -1.699 174.832 176.600 -0.115 0.000 0.936 146 K CA -0.631 55.624 56.287 -0.053 0.000 0.801 146 K CB 1.392 33.873 32.500 -0.032 0.000 1.139 146 K HN 0.696 nan 8.250 nan 0.000 0.424 147 W N 3.057 124.347 121.300 -0.015 0.000 2.449 147 W HA 0.430 5.090 4.660 0.001 0.000 0.331 147 W C -0.249 176.250 176.519 -0.033 0.000 1.119 147 W CA -0.450 56.886 57.345 -0.015 0.000 1.240 147 W CB 1.471 30.932 29.460 0.003 0.000 1.251 147 W HN 0.293 nan 8.180 nan 0.000 0.576 148 K N 3.193 123.731 120.400 0.230 0.000 2.482 148 K HA 0.536 4.855 4.320 -0.002 0.000 0.251 148 K C -1.226 175.372 176.600 -0.004 0.000 0.936 148 K CA -0.773 55.554 56.287 0.067 0.000 0.791 148 K CB 2.148 34.643 32.500 -0.008 0.000 1.213 148 K HN 0.327 nan 8.250 nan 0.000 0.428 149 I N 2.670 123.167 120.570 -0.121 0.000 2.362 149 I HA 0.122 4.291 4.170 -0.002 0.000 0.289 149 I C -0.352 175.568 176.117 -0.328 0.000 0.994 149 I CA -0.402 60.691 61.300 -0.346 0.000 1.158 149 I CB 1.551 39.307 38.000 -0.407 0.000 1.315 149 I HN 0.680 nan 8.210 nan 0.000 0.451 150 D N 5.535 125.725 120.400 -0.351 0.000 2.701 150 D HA -0.212 4.427 4.640 -0.002 0.000 0.235 150 D C 1.173 177.395 176.300 -0.130 0.000 1.155 150 D CA 1.642 55.524 54.000 -0.196 0.000 0.649 150 D CB -0.755 39.997 40.800 -0.080 0.000 1.050 150 D HN 1.150 nan 8.370 nan 0.000 0.425 151 G N -1.571 107.153 108.800 -0.128 0.000 2.234 151 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.260 151 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.260 151 G C 0.407 175.268 174.900 -0.064 0.000 0.987 151 G CA 0.512 45.562 45.100 -0.082 0.000 0.625 151 G HN 0.562 nan 8.290 nan 0.000 0.532 152 S N 0.575 116.229 115.700 -0.077 0.000 2.462 152 S HA 0.506 4.975 4.470 -0.002 0.000 0.294 152 S C 0.099 174.676 174.600 -0.039 0.000 1.144 152 S CA -0.323 57.844 58.200 -0.055 0.000 1.088 152 S CB 1.919 65.082 63.200 -0.061 0.000 1.009 152 S HN 0.576 nan 8.310 nan 0.000 0.484 153 E N 1.918 122.111 120.200 -0.011 0.000 2.465 153 E HA 0.045 4.393 4.350 -0.002 0.000 0.260 153 E C -0.135 176.480 176.600 0.025 0.000 0.980 153 E CA -0.124 56.288 56.400 0.021 0.000 0.927 153 E CB 0.464 30.179 29.700 0.024 0.000 0.934 153 E HN 0.309 nan 8.360 nan 0.000 0.459 154 R N 3.505 124.045 120.500 0.066 0.000 2.409 154 R HA 0.141 4.480 4.340 -0.002 0.000 0.313 154 R C -0.170 176.173 176.300 0.071 0.000 0.953 154 R CA -0.192 55.934 56.100 0.043 0.000 0.849 154 R CB 1.063 31.374 30.300 0.017 0.000 1.171 154 R HN 0.766 nan 8.270 nan 0.000 0.458 155 Q N 2.287 122.112 119.800 0.042 0.000 2.402 155 Q HA 0.286 4.625 4.340 -0.002 0.000 0.231 155 Q C -0.359 175.654 176.000 0.021 0.000 0.888 155 Q CA 0.002 55.837 55.803 0.053 0.000 0.938 155 Q CB 0.576 29.346 28.738 0.053 0.000 1.086 155 Q HN 0.563 nan 8.270 nan 0.000 0.543 156 N N -0.062 118.637 118.700 -0.002 0.000 2.530 156 N HA 0.173 4.912 4.740 -0.002 0.000 0.273 156 N C 0.434 175.914 175.510 -0.049 0.000 1.173 156 N CA 1.217 54.258 53.050 -0.015 0.000 0.967 156 N CB 1.272 39.753 38.487 -0.011 0.000 1.109 156 N HN 0.418 nan 8.380 nan 0.000 0.453 157 G N -0.201 108.569 108.800 -0.051 0.000 2.159 157 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.256 157 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.256 157 G C -0.215 174.607 174.900 -0.131 0.000 0.977 157 G CA 0.018 45.067 45.100 -0.086 0.000 0.652 157 G HN 0.454 nan 8.290 nan 0.000 0.531 158 V N 1.501 121.356 119.914 -0.100 0.000 2.407 158 V HA 0.693 4.812 4.120 -0.002 0.000 0.278 158 V C 0.533 176.619 176.094 -0.014 0.000 1.037 158 V CA -0.452 61.789 62.300 -0.098 0.000 0.900 158 V CB 1.628 33.444 31.823 -0.012 0.000 0.983 158 V HN 0.299 nan 8.190 nan 0.000 0.459 159 L N 5.402 126.615 121.223 -0.018 0.000 2.362 159 L HA 0.625 4.964 4.340 -0.002 0.000 0.275 159 L C -0.465 176.402 176.870 -0.004 0.000 0.998 159 L CA -0.526 54.320 54.840 0.010 0.000 0.820 159 L CB 2.090 44.147 42.059 -0.003 0.000 1.270 159 L HN 0.584 nan 8.230 nan 0.000 0.415 160 N N 1.243 119.926 118.700 -0.027 0.000 2.335 160 N HA 0.557 5.296 4.740 -0.002 0.000 0.304 160 N C -1.158 174.167 175.510 -0.308 0.000 1.135 160 N CA -0.480 52.410 53.050 -0.265 0.000 0.817 160 N CB 2.350 40.548 38.487 -0.482 0.000 1.294 160 N HN 0.422 nan 8.380 nan 0.000 0.497 161 S N 0.306 115.704 115.700 -0.504 0.000 2.546 161 S HA 0.617 5.086 4.470 -0.002 0.000 0.272 161 S C -1.787 172.667 174.600 -0.243 0.000 1.140 161 S CA -0.735 57.380 58.200 -0.141 0.000 0.920 161 S CB 0.807 64.015 63.200 0.014 0.000 1.083 161 S HN 0.431 nan 8.310 nan 0.000 0.476 162 W N 2.583 123.952 121.300 0.116 0.000 2.781 162 W HA 0.421 5.078 4.660 -0.006 0.000 0.345 162 W C 0.312 176.895 176.519 0.108 0.000 1.085 162 W CA -0.856 56.567 57.345 0.130 0.000 1.198 162 W CB 1.820 31.345 29.460 0.109 0.000 1.423 162 W HN 0.769 nan 8.180 nan 0.000 0.532 163 T N -1.538 113.209 114.554 0.322 0.000 2.912 163 T HA 0.294 4.643 4.350 -0.002 0.000 0.280 163 T C -0.140 174.708 174.700 0.246 0.000 0.989 163 T CA -0.658 61.566 62.100 0.206 0.000 0.995 163 T CB 1.960 70.894 68.868 0.110 0.000 1.077 163 T HN 0.158 nan 8.240 nan 0.000 0.531 164 D N 0.496 120.995 120.400 0.165 0.000 2.387 164 D HA 0.148 4.787 4.640 -0.002 0.000 0.251 164 D C 0.427 176.781 176.300 0.091 0.000 1.141 164 D CA -0.338 53.764 54.000 0.169 0.000 0.987 164 D CB 0.650 41.507 40.800 0.096 0.000 1.116 164 D HN 0.548 nan 8.370 nan 0.000 0.491 165 Q N 0.963 120.778 119.800 0.024 0.000 2.304 165 Q HA -0.082 4.257 4.340 -0.002 0.000 0.315 165 Q C -0.044 175.859 176.000 -0.161 0.000 1.075 165 Q CA 0.688 56.331 55.803 -0.266 0.000 0.988 165 Q CB 0.546 29.148 28.738 -0.227 0.000 1.146 165 Q HN 0.343 nan 8.270 nan 0.000 0.383 166 D N 1.144 121.421 120.400 -0.206 0.000 2.414 166 D HA -0.055 4.584 4.640 -0.002 0.000 0.242 166 D C 0.824 177.064 176.300 -0.099 0.000 1.129 166 D CA 0.221 54.147 54.000 -0.124 0.000 0.885 166 D CB 1.339 42.063 40.800 -0.127 0.000 1.198 166 D HN 0.559 nan 8.370 nan 0.000 0.437 167 S N 3.575 119.236 115.700 -0.063 0.000 2.356 167 S HA -0.157 4.312 4.470 -0.002 0.000 0.223 167 S C 1.610 176.181 174.600 -0.049 0.000 1.032 167 S CA 1.184 59.357 58.200 -0.046 0.000 1.005 167 S CB 0.120 63.302 63.200 -0.029 0.000 0.867 167 S HN 0.487 nan 8.310 nan 0.000 0.449 168 K N 0.535 120.905 120.400 -0.050 0.000 2.007 168 K HA -0.049 4.270 4.320 -0.002 0.000 0.206 168 K C 1.346 177.911 176.600 -0.059 0.000 1.047 168 K CA 1.550 57.810 56.287 -0.046 0.000 0.937 168 K CB -0.258 32.219 32.500 -0.039 0.000 0.718 168 K HN 0.601 nan 8.250 nan 0.000 0.438 169 D N -1.063 119.293 120.400 -0.074 0.000 2.431 169 D HA 0.068 4.707 4.640 -0.002 0.000 0.213 169 D C -0.174 176.050 176.300 -0.127 0.000 1.130 169 D CA -0.077 53.872 54.000 -0.086 0.000 0.834 169 D CB 0.565 41.325 40.800 -0.066 0.000 0.985 169 D HN -0.113 nan 8.370 nan 0.000 0.504 170 S N -0.769 114.840 115.700 -0.152 0.000 3.445 170 S HA -0.188 4.281 4.470 -0.002 0.000 0.319 170 S C 0.604 175.038 174.600 -0.278 0.000 1.209 170 S CA 1.183 59.254 58.200 -0.215 0.000 0.934 170 S CB -2.408 60.659 63.200 -0.221 0.000 0.999 170 S HN 0.841 nan 8.310 nan 0.000 0.582 171 T N -1.406 112.995 114.554 -0.255 0.000 2.923 171 T HA 0.755 5.104 4.350 -0.002 0.000 0.281 171 T C -0.308 174.082 174.700 -0.517 0.000 0.995 171 T CA -0.655 61.288 62.100 -0.262 0.000 0.985 171 T CB 0.964 69.756 68.868 -0.126 0.000 1.114 171 T HN 0.144 nan 8.240 nan 0.000 0.548 172 Y N -0.763 119.304 120.300 -0.387 0.000 2.549 172 Y HA 0.678 5.226 4.550 -0.003 0.000 0.339 172 Y C 0.498 175.911 175.900 -0.812 0.000 1.053 172 Y CA -0.892 56.889 58.100 -0.531 0.000 1.105 172 Y CB 2.493 40.595 38.460 -0.596 0.000 1.258 172 Y HN 0.735 nan 8.280 nan 0.000 0.478 173 S N 2.590 118.192 115.700 -0.163 0.000 2.570 173 S HA 0.720 5.189 4.470 -0.002 0.000 0.286 173 S C -1.293 173.451 174.600 0.241 0.000 1.099 173 S CA -0.867 57.357 58.200 0.040 0.000 0.913 173 S CB 1.768 64.986 63.200 0.030 0.000 1.085 173 S HN 0.656 nan 8.310 nan 0.000 0.480 174 M N 2.140 121.939 119.600 0.332 0.000 2.484 174 M HA 0.594 5.073 4.480 -0.002 0.000 0.289 174 M C -1.626 174.736 176.300 0.102 0.000 1.206 174 M CA -0.363 54.983 55.300 0.078 0.000 0.892 174 M CB 2.108 34.689 32.600 -0.032 0.000 1.712 174 M HN 0.634 nan 8.290 nan 0.000 0.462 175 S N 2.097 117.786 115.700 -0.019 0.000 2.532 175 S HA 0.674 5.143 4.470 -0.002 0.000 0.299 175 S C -1.475 173.087 174.600 -0.064 0.000 1.105 175 S CA -0.420 57.844 58.200 0.106 0.000 1.018 175 S CB 1.801 65.153 63.200 0.253 0.000 1.021 175 S HN 0.730 nan 8.310 nan 0.000 0.483 176 S N 3.061 118.767 115.700 0.009 0.000 2.502 176 S HA 0.724 5.193 4.470 -0.002 0.000 0.304 176 S C -1.044 173.705 174.600 0.248 0.000 1.097 176 S CA -0.357 57.920 58.200 0.128 0.000 1.045 176 S CB 1.298 64.646 63.200 0.248 0.000 1.019 176 S HN 0.759 nan 8.310 nan 0.000 0.481 177 T N 4.932 119.546 114.554 0.101 0.000 2.809 177 T HA 0.439 4.788 4.350 -0.002 0.000 0.284 177 T C -1.053 173.477 174.700 -0.283 0.000 0.992 177 T CA -0.411 61.658 62.100 -0.052 0.000 0.957 177 T CB 1.089 69.907 68.868 -0.084 0.000 0.942 177 T HN 0.526 nan 8.240 nan 0.000 0.439 178 L N 4.131 124.961 121.223 -0.655 0.000 2.265 178 L HA 0.598 4.937 4.340 -0.002 0.000 0.289 178 L C -0.269 176.330 176.870 -0.452 0.000 1.033 178 L CA 0.241 54.600 54.840 -0.802 0.000 0.814 178 L CB 0.842 41.995 42.059 -1.508 0.000 1.203 178 L HN 0.569 nan 8.230 nan 0.000 0.423 179 T N 6.988 121.368 114.554 -0.291 0.000 2.797 179 T HA 0.720 5.069 4.350 -0.002 0.000 0.279 179 T C -0.418 174.195 174.700 -0.145 0.000 0.991 179 T CA -0.444 61.538 62.100 -0.198 0.000 0.979 179 T CB 0.978 69.763 68.868 -0.138 0.000 0.943 179 T HN 0.644 nan 8.240 nan 0.000 0.444 180 L N -0.036 121.121 121.223 -0.110 0.000 2.397 180 L HA 0.835 5.174 4.340 -0.002 0.000 0.251 180 L C 0.124 176.988 176.870 -0.011 0.000 1.064 180 L CA -1.445 53.373 54.840 -0.037 0.000 0.859 180 L CB 1.476 43.546 42.059 0.018 0.000 1.468 180 L HN 0.603 nan 8.230 nan 0.000 0.411 181 T N -2.694 111.877 114.554 0.028 0.000 2.898 181 T HA 0.134 4.483 4.350 -0.002 0.000 0.301 181 T C 0.848 175.595 174.700 0.079 0.000 1.049 181 T CA -0.072 62.049 62.100 0.036 0.000 1.095 181 T CB 1.434 70.327 68.868 0.042 0.000 0.976 181 T HN 0.913 nan 8.240 nan 0.000 0.539 182 K N 0.754 121.194 120.400 0.065 0.000 2.103 182 K HA -0.221 4.098 4.320 -0.002 0.000 0.207 182 K C 1.701 178.396 176.600 0.159 0.000 1.048 182 K CA 2.037 58.393 56.287 0.116 0.000 0.930 182 K CB -0.342 32.200 32.500 0.069 0.000 0.716 182 K HN 0.809 nan 8.250 nan 0.000 0.444 183 D N 0.323 120.784 120.400 0.102 0.000 2.117 183 D HA -0.179 4.460 4.640 -0.002 0.000 0.198 183 D C 1.865 178.227 176.300 0.103 0.000 0.982 183 D CA 1.287 55.336 54.000 0.082 0.000 0.828 183 D CB 0.091 40.921 40.800 0.051 0.000 0.967 183 D HN 0.374 nan 8.370 nan 0.000 0.464 184 E N -1.470 118.812 120.200 0.137 0.000 2.110 184 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 184 E C 1.862 178.642 176.600 0.300 0.000 0.988 184 E CA 0.683 57.203 56.400 0.200 0.000 0.804 184 E CB -0.293 29.523 29.700 0.194 0.000 0.745 184 E HN 0.449 nan 8.360 nan 0.000 0.458 185 Y N 1.615 122.010 120.300 0.159 0.000 2.181 185 Y HA -0.176 4.374 4.550 0.001 0.000 0.288 185 Y C 1.879 177.908 175.900 0.215 0.000 1.146 185 Y CA 1.765 59.977 58.100 0.186 0.000 1.164 185 Y CB 0.045 38.517 38.460 0.020 0.000 0.982 185 Y HN 0.035 nan 8.280 nan 0.000 0.515 186 E N 0.287 120.487 120.200 -0.000 0.000 2.274 186 E HA -0.111 4.238 4.350 -0.002 0.000 0.194 186 E C 1.986 178.525 176.600 -0.101 0.000 0.996 186 E CA 0.813 57.158 56.400 -0.091 0.000 0.840 186 E CB -0.194 29.514 29.700 0.013 0.000 0.772 186 E HN 0.547 nan 8.360 nan 0.000 0.491 187 R N -0.238 120.208 120.500 -0.091 0.000 2.310 187 R HA 0.074 4.413 4.340 -0.002 0.000 0.202 187 R C 0.424 176.430 176.300 -0.490 0.000 0.933 187 R CA 0.324 56.278 56.100 -0.244 0.000 1.054 187 R CB 0.323 30.473 30.300 -0.250 0.000 0.985 187 R HN 0.123 nan 8.270 nan 0.000 0.489 188 H N -1.704 117.330 119.070 -0.060 0.000 2.747 188 H HA 0.161 4.716 4.556 -0.002 0.000 0.371 188 H C -0.085 175.144 175.328 -0.164 0.000 1.161 188 H CA -0.650 55.320 56.048 -0.130 0.000 1.167 188 H CB 2.190 31.852 29.762 -0.167 0.000 1.732 188 H HN -0.133 nan 8.280 nan 0.000 0.544 189 N N 0.054 118.682 118.700 -0.119 0.000 2.591 189 N HA -0.073 4.665 4.740 -0.002 0.000 0.200 189 N C 0.073 175.445 175.510 -0.230 0.000 1.040 189 N CA 0.265 53.250 53.050 -0.109 0.000 0.911 189 N CB 0.610 39.053 38.487 -0.072 0.000 1.259 189 N HN 0.318 nan 8.380 nan 0.000 0.438 190 S N -0.015 115.461 115.700 -0.373 0.000 2.439 190 S HA 0.298 4.767 4.470 -0.002 0.000 0.282 190 S C -1.491 172.683 174.600 -0.711 0.000 1.170 190 S CA -0.405 57.553 58.200 -0.403 0.000 1.054 190 S CB -0.344 62.711 63.200 -0.242 0.000 0.956 190 S HN 0.227 nan 8.310 nan 0.000 0.490 191 Y N 3.053 123.077 120.300 -0.460 0.000 2.328 191 Y HA 0.400 4.950 4.550 -0.000 0.000 0.333 191 Y C 0.657 176.417 175.900 -0.233 0.000 0.958 191 Y CA -0.598 57.278 58.100 -0.373 0.000 1.167 191 Y CB 1.976 40.057 38.460 -0.631 0.000 1.151 191 Y HN 0.457 nan 8.280 nan 0.000 0.470 192 T N 2.612 117.198 114.554 0.054 0.000 2.863 192 T HA 0.349 4.698 4.350 -0.002 0.000 0.285 192 T C -1.252 173.375 174.700 -0.122 0.000 1.009 192 T CA -0.579 61.507 62.100 -0.023 0.000 0.989 192 T CB 1.323 70.148 68.868 -0.072 0.000 1.004 192 T HN 0.699 nan 8.240 nan 0.000 0.455 193 c N 3.287 121.679 118.600 -0.346 0.000 2.298 193 c HA 0.639 5.208 4.570 -0.002 0.000 0.323 193 c C -0.171 173.679 174.090 -0.400 0.000 1.284 193 c CA -0.440 55.459 56.329 -0.718 0.000 1.577 193 c CB -0.473 41.567 42.510 -0.784 0.000 2.249 193 c HN 1.017 nan 8.230 nan 0.000 0.497 194 E N 3.772 123.754 120.200 -0.364 0.000 2.182 194 E HA 0.642 4.991 4.350 -0.002 0.000 0.258 194 E C -0.745 175.733 176.600 -0.202 0.000 0.879 194 E CA -0.202 56.069 56.400 -0.216 0.000 0.754 194 E CB 1.483 31.096 29.700 -0.145 0.000 1.162 194 E HN 0.886 nan 8.360 nan 0.000 0.419 195 A N 3.467 126.183 122.820 -0.173 0.000 2.288 195 A HA 0.542 4.861 4.320 -0.002 0.000 0.320 195 A C -0.425 177.100 177.584 -0.099 0.000 1.217 195 A CA -0.521 51.420 52.037 -0.159 0.000 0.840 195 A CB 1.376 20.256 19.000 -0.200 0.000 1.179 195 A HN 0.529 nan 8.150 nan 0.000 0.504 196 T N 2.356 116.867 114.554 -0.071 0.000 2.770 196 T HA 0.561 4.910 4.350 -0.002 0.000 0.283 196 T C -0.818 173.899 174.700 0.029 0.000 0.988 196 T CA 0.073 62.160 62.100 -0.023 0.000 0.957 196 T CB 0.490 69.345 68.868 -0.022 0.000 0.930 196 T HN 0.763 nan 8.240 nan 0.000 0.443 197 H N 1.309 120.328 119.070 -0.085 0.000 2.895 197 H HA 0.390 4.945 4.556 -0.002 0.000 0.373 197 H C 0.889 176.201 175.328 -0.026 0.000 1.174 197 H CA -1.049 54.956 56.048 -0.073 0.000 1.144 197 H CB 1.511 31.213 29.762 -0.098 0.000 1.793 197 H HN 0.467 nan 8.280 nan 0.000 0.551 198 K N 0.270 120.416 120.400 -0.423 0.000 2.281 198 K HA -0.136 4.183 4.320 -0.002 0.000 0.203 198 K C 1.133 177.665 176.600 -0.113 0.000 1.046 198 K CA 2.119 58.261 56.287 -0.243 0.000 0.938 198 K CB -0.415 31.923 32.500 -0.270 0.000 0.737 198 K HN 0.578 nan 8.250 nan 0.000 0.458 199 T N -3.055 111.478 114.554 -0.037 0.000 3.051 199 T HA 0.003 4.352 4.350 -0.002 0.000 0.269 199 T C 0.643 175.390 174.700 0.078 0.000 1.127 199 T CA 0.325 62.489 62.100 0.107 0.000 1.107 199 T CB -0.086 68.950 68.868 0.281 0.000 0.898 199 T HN 0.186 nan 8.240 nan 0.000 0.517 200 S N -0.853 114.880 115.700 0.055 0.000 2.536 200 S HA 0.461 4.929 4.470 -0.002 0.000 0.271 200 S C 0.747 175.355 174.600 0.013 0.000 1.134 200 S CA -0.244 57.977 58.200 0.035 0.000 0.897 200 S CB 1.822 65.046 63.200 0.040 0.000 1.094 200 S HN 0.180 nan 8.310 nan 0.000 0.473 201 T N 2.271 116.829 114.554 0.007 0.000 2.904 201 T HA 0.173 4.522 4.350 -0.002 0.000 0.267 201 T C 0.540 175.238 174.700 -0.004 0.000 1.059 201 T CA 1.122 63.221 62.100 -0.001 0.000 1.137 201 T CB -0.133 68.734 68.868 -0.001 0.000 0.879 201 T HN 0.483 nan 8.240 nan 0.000 0.467 202 S N 2.022 117.720 115.700 -0.002 0.000 2.549 202 S HA 0.602 5.071 4.470 -0.002 0.000 0.297 202 S C -2.665 171.928 174.600 -0.012 0.000 1.115 202 S CA -1.118 57.077 58.200 -0.009 0.000 1.059 202 S CB 1.724 64.919 63.200 -0.009 0.000 1.046 202 S HN 0.233 nan 8.310 nan 0.000 0.506 203 P HA 0.203 nan 4.420 nan 0.000 0.269 203 P C -0.837 176.439 177.300 -0.041 0.000 1.209 203 P CA -0.112 62.966 63.100 -0.036 0.000 0.776 203 P CB 0.289 31.960 31.700 -0.048 0.000 0.876 204 I N 2.379 122.917 120.570 -0.053 0.000 2.337 204 I HA 0.144 4.313 4.170 -0.002 0.000 0.291 204 I C -0.231 175.838 176.117 -0.080 0.000 1.046 204 I CA -0.430 60.837 61.300 -0.055 0.000 1.324 204 I CB 0.716 38.682 38.000 -0.057 0.000 1.409 204 I HN -0.032 nan 8.210 nan 0.000 0.494 205 V N 7.624 127.496 119.914 -0.069 0.000 2.417 205 V HA 0.440 4.559 4.120 -0.002 0.000 0.291 205 V C 0.034 176.083 176.094 -0.075 0.000 1.024 205 V CA -0.745 61.505 62.300 -0.084 0.000 0.861 205 V CB 1.665 33.447 31.823 -0.068 0.000 0.985 205 V HN 0.565 nan 8.190 nan 0.000 0.436 206 K N 3.230 123.572 120.400 -0.096 0.000 2.443 206 K HA 0.765 5.084 4.320 -0.002 0.000 0.252 206 K C -0.618 175.952 176.600 -0.051 0.000 0.933 206 K CA -0.297 55.949 56.287 -0.068 0.000 0.792 206 K CB 2.444 34.894 32.500 -0.083 0.000 1.185 206 K HN 0.911 nan 8.250 nan 0.000 0.425 207 S N 1.402 117.103 115.700 0.002 0.000 2.656 207 S HA 0.824 5.293 4.470 -0.002 0.000 0.273 207 S C -0.982 173.701 174.600 0.138 0.000 1.168 207 S CA -0.905 57.309 58.200 0.023 0.000 0.817 207 S CB 1.420 64.586 63.200 -0.057 0.000 1.146 207 S HN 0.529 nan 8.310 nan 0.000 0.475 208 F N -0.974 119.030 119.950 0.091 0.000 2.686 208 F HA 0.714 5.239 4.527 -0.003 0.000 0.311 208 F C -1.483 174.404 175.800 0.146 0.000 1.128 208 F CA -1.063 56.993 58.000 0.094 0.000 0.946 208 F CB 1.106 40.162 39.000 0.092 0.000 1.336 208 F HN 0.671 nan 8.300 nan 0.000 0.457 209 N N 1.498 120.378 118.700 0.300 0.000 2.392 209 N HA 0.323 5.062 4.740 -0.002 0.000 0.283 209 N C 0.393 176.145 175.510 0.403 0.000 1.003 209 N CA -0.966 52.195 53.050 0.185 0.000 0.892 209 N CB 2.246 40.794 38.487 0.102 0.000 1.193 209 N HN 0.672 nan 8.380 nan 0.000 0.487 210 R N 1.997 122.716 120.500 0.366 0.000 2.127 210 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 210 R C 0.774 177.189 176.300 0.192 0.000 1.134 210 R CA 1.480 57.792 56.100 0.353 0.000 0.975 210 R CB 0.042 30.413 30.300 0.119 0.000 0.865 210 R HN 0.600 nan 8.270 nan 0.000 0.447 211 N N 0.622 119.397 118.700 0.125 0.000 2.135 211 N HA -0.084 4.655 4.740 -0.002 0.000 0.186 211 N C -0.196 175.366 175.510 0.086 0.000 1.027 211 N CA 0.952 54.049 53.050 0.078 0.000 0.849 211 N CB -0.007 38.504 38.487 0.041 0.000 1.002 211 N HN 0.182 nan 8.380 nan 0.000 0.425 212 E N 1.117 121.379 120.200 0.104 0.000 2.052 212 E HA 0.531 4.880 4.350 -0.002 0.000 0.283 212 E C -0.607 176.059 176.600 0.110 0.000 1.071 212 E CA -0.280 56.174 56.400 0.091 0.000 0.851 212 E CB 1.039 30.786 29.700 0.079 0.000 1.066 212 E HN 0.209 nan 8.360 nan 0.000 0.396 213 A N 4.123 126.990 122.820 0.079 0.000 2.472 213 A HA 0.375 4.694 4.320 -0.002 0.000 0.312 213 A C -0.087 177.523 177.584 0.043 0.000 1.023 213 A CA -0.582 51.493 52.037 0.063 0.000 0.938 213 A CB 0.350 19.392 19.000 0.069 0.000 1.176 213 A HN 0.657 nan 8.150 nan 0.000 0.366 214 K N 0.383 120.802 120.400 0.032 0.000 1.662 214 K HA 0.064 4.383 4.320 -0.002 0.000 0.637 214 K C 0.511 177.126 176.600 0.025 0.000 1.779 214 K CA 0.727 57.029 56.287 0.025 0.000 1.097 214 K CB -1.295 31.217 32.500 0.021 0.000 1.876 214 K HN 2.389 nan 8.250 nan 0.000 0.629 215 A N 0.000 122.833 122.820 0.021 0.000 2.254 215 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 215 A CA 0.000 52.049 52.037 0.020 0.000 0.836 215 A CB 0.000 19.009 19.000 0.016 0.000 0.831 215 A HN 0.000 nan 8.150 nan 0.000 0.486