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 2g4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTKGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMDFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.669 177.584 0.142 0.000 1.274 1 A CA 0.000 52.095 52.037 0.097 0.000 0.836 1 A CB 0.000 19.086 19.000 0.143 0.000 0.831 2 T N 1.266 115.839 114.554 0.032 0.000 2.794 2 T HA 0.664 5.012 4.350 -0.004 0.000 0.280 2 T C -1.451 173.237 174.700 -0.020 0.000 0.987 2 T CA 0.246 62.362 62.100 0.027 0.000 0.993 2 T CB -0.165 68.672 68.868 -0.051 0.000 0.939 2 T HN 0.369 nan 8.240 nan 0.000 0.449 3 F N 2.511 122.387 119.950 -0.124 0.000 2.434 3 F HA 0.342 4.866 4.527 -0.004 0.000 0.355 3 F C 0.505 176.194 175.800 -0.184 0.000 1.115 3 F CA -1.093 56.827 58.000 -0.132 0.000 1.010 3 F CB 1.365 40.228 39.000 -0.228 0.000 1.234 3 F HN 0.478 nan 8.300 nan 0.000 0.439 4 E N 4.730 124.934 120.200 0.007 0.000 2.223 4 E HA 0.421 4.768 4.350 -0.004 0.000 0.282 4 E C -0.868 175.713 176.600 -0.032 0.000 1.046 4 E CA -0.212 56.169 56.400 -0.031 0.000 0.857 4 E CB 0.673 30.355 29.700 -0.031 0.000 1.055 4 E HN 0.544 nan 8.360 nan 0.000 0.409 5 I N 5.058 125.606 120.570 -0.037 0.000 2.362 5 I HA 0.261 4.428 4.170 -0.004 0.000 0.289 5 I C -0.801 175.338 176.117 0.037 0.000 0.994 5 I CA -0.956 60.318 61.300 -0.043 0.000 1.158 5 I CB 1.641 39.660 38.000 0.033 0.000 1.315 5 I HN 0.247 nan 8.210 nan 0.000 0.451 6 V N 5.137 125.022 119.914 -0.049 0.000 2.487 6 V HA 0.312 4.430 4.120 -0.004 0.000 0.298 6 V C -0.201 175.930 176.094 0.062 0.000 1.028 6 V CA -0.728 61.578 62.300 0.011 0.000 0.860 6 V CB 1.875 33.685 31.823 -0.021 0.000 0.991 6 V HN 0.657 nan 8.190 nan 0.000 0.427 7 N N 3.634 122.412 118.700 0.131 0.000 2.558 7 N HA 0.234 4.972 4.740 -0.004 0.000 0.233 7 N C 0.718 176.246 175.510 0.029 0.000 1.038 7 N CA -0.176 52.968 53.050 0.156 0.000 0.934 7 N CB 0.582 39.115 38.487 0.078 0.000 1.175 7 N HN 0.596 nan 8.380 nan 0.000 0.512 8 R N 2.073 122.588 120.500 0.026 0.000 2.310 8 R HA 0.206 4.543 4.340 -0.004 0.000 0.202 8 R C -0.039 176.210 176.300 -0.085 0.000 0.933 8 R CA -0.127 55.962 56.100 -0.019 0.000 1.054 8 R CB -0.170 30.133 30.300 0.004 0.000 0.985 8 R HN 0.527 nan 8.270 nan 0.000 0.489 9 c N 0.373 118.864 118.600 -0.182 0.000 2.727 9 c HA 0.015 4.582 4.570 -0.004 0.000 0.401 9 c C 2.154 176.016 174.090 -0.381 0.000 1.294 9 c CA -0.241 55.822 56.329 -0.444 0.000 2.134 9 c CB 1.319 43.157 42.510 -1.120 0.000 2.724 9 c HN 0.532 nan 8.230 nan 0.000 0.677 10 S N -0.292 115.211 115.700 -0.328 0.000 2.561 10 S HA 0.002 4.469 4.470 -0.004 0.000 0.225 10 S C 0.026 174.592 174.600 -0.055 0.000 0.977 10 S CA 0.360 58.493 58.200 -0.112 0.000 0.926 10 S CB -0.478 62.737 63.200 0.026 0.000 0.769 10 S HN 0.824 nan 8.310 nan 0.000 0.533 11 Y N -0.112 120.187 120.300 -0.003 0.000 2.549 11 Y HA 0.761 5.310 4.550 -0.003 0.000 0.339 11 Y C 0.026 175.880 175.900 -0.075 0.000 1.053 11 Y CA -1.593 56.493 58.100 -0.022 0.000 1.105 11 Y CB -0.052 38.410 38.460 0.004 0.000 1.258 11 Y HN -0.222 nan 8.280 nan 0.000 0.478 12 T N 2.814 117.403 114.554 0.058 0.000 2.930 12 T HA 0.455 4.802 4.350 -0.004 0.000 0.306 12 T C -0.017 174.592 174.700 -0.152 0.000 1.045 12 T CA -0.292 61.683 62.100 -0.209 0.000 1.134 12 T CB 0.485 69.093 68.868 -0.432 0.000 0.961 12 T HN 0.805 nan 8.240 nan 0.000 0.545 13 V N -0.313 119.407 119.914 -0.324 0.000 3.074 13 V HA 0.687 4.804 4.120 -0.004 0.000 0.314 13 V C -1.351 174.520 176.094 -0.371 0.000 1.117 13 V CA -1.370 60.832 62.300 -0.163 0.000 1.014 13 V CB 2.266 33.960 31.823 -0.214 0.000 1.057 13 V HN 0.909 nan 8.190 nan 0.000 0.438 14 W N 1.761 122.998 121.300 -0.105 0.000 2.299 14 W HA 0.742 5.400 4.660 -0.002 0.000 0.319 14 W C 0.300 176.719 176.519 -0.167 0.000 1.008 14 W CA -0.375 56.910 57.345 -0.100 0.000 1.384 14 W CB 1.840 31.305 29.460 0.008 0.000 1.220 14 W HN 1.026 nan 8.180 nan 0.000 0.402 15 A N 2.855 125.683 122.820 0.013 0.000 2.425 15 A HA 0.719 5.036 4.320 -0.004 0.000 0.242 15 A C -0.182 177.368 177.584 -0.055 0.000 1.077 15 A CA -0.025 52.051 52.037 0.066 0.000 0.781 15 A CB 0.590 19.841 19.000 0.418 0.000 1.020 15 A HN 0.667 nan 8.150 nan 0.000 0.494 16 A N 0.215 122.837 122.820 -0.330 0.000 2.486 16 A HA 0.817 5.135 4.320 -0.004 0.000 0.300 16 A C -0.431 176.791 177.584 -0.604 0.000 1.048 16 A CA 0.103 51.702 52.037 -0.730 0.000 0.696 16 A CB 1.459 19.337 19.000 -1.870 0.000 1.278 16 A HN 2.466 nan 8.150 nan 0.000 0.405 17 A N 0.877 123.514 122.820 -0.305 0.000 2.429 17 A HA 0.858 5.176 4.320 -0.004 0.000 0.289 17 A C -0.526 177.108 177.584 0.084 0.000 1.043 17 A CA 0.141 52.147 52.037 -0.053 0.000 0.722 17 A CB 1.289 20.239 19.000 -0.084 0.000 1.243 17 A HN 2.056 nan 8.150 nan 0.000 0.415 18 S N 1.050 116.924 115.700 0.291 0.000 2.570 18 S HA 0.561 5.029 4.470 -0.004 0.000 0.270 18 S C -0.110 174.617 174.600 0.212 0.000 1.149 18 S CA -0.108 58.229 58.200 0.229 0.000 0.837 18 S CB 1.319 64.714 63.200 0.324 0.000 1.124 18 S HN 0.947 nan 8.310 nan 0.000 0.465 19 K N 1.434 121.842 120.400 0.014 0.000 2.440 19 K HA 0.524 4.841 4.320 -0.004 0.000 0.206 19 K C 1.113 177.510 176.600 -0.338 0.000 1.025 19 K CA 0.275 56.557 56.287 -0.009 0.000 1.135 19 K CB 0.311 32.807 32.500 -0.007 0.000 0.856 19 K HN 1.133 nan 8.250 nan 0.000 0.502 20 G N 2.521 110.779 108.800 -0.903 0.000 2.397 20 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.211 20 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.211 20 G C 0.481 175.043 174.900 -0.563 0.000 1.077 20 G CA 0.299 44.576 45.100 -1.373 0.000 0.649 20 G HN 0.545 nan 8.290 nan 0.000 0.511 21 D N 0.824 121.036 120.400 -0.314 0.000 2.431 21 D HA 0.671 5.308 4.640 -0.004 0.000 0.213 21 D C 0.659 176.887 176.300 -0.119 0.000 1.130 21 D CA 1.036 54.933 54.000 -0.172 0.000 0.834 21 D CB 0.400 41.132 40.800 -0.114 0.000 0.985 21 D HN 1.537 nan 8.370 nan 0.000 0.504 22 A N -0.152 122.593 122.820 -0.125 0.000 2.605 22 A HA 0.693 5.010 4.320 -0.004 0.000 0.294 22 A C -0.781 176.777 177.584 -0.042 0.000 1.062 22 A CA -0.522 51.477 52.037 -0.064 0.000 0.682 22 A CB 0.895 19.870 19.000 -0.042 0.000 1.278 22 A HN 0.342 nan 8.150 nan 0.000 0.410 23 A N 0.679 123.492 122.820 -0.011 0.000 2.466 23 A HA 0.579 4.897 4.320 -0.004 0.000 0.238 23 A C -0.163 177.430 177.584 0.016 0.000 1.074 23 A CA 0.159 52.205 52.037 0.015 0.000 0.774 23 A CB -0.140 18.873 19.000 0.021 0.000 1.015 23 A HN 0.958 nan 8.150 nan 0.000 0.498 24 L N 2.149 123.386 121.223 0.023 0.000 2.296 24 L HA 0.296 4.634 4.340 -0.004 0.000 0.286 24 L C 0.785 177.647 176.870 -0.013 0.000 1.023 24 L CA -0.334 54.508 54.840 0.002 0.000 0.812 24 L CB 0.933 42.989 42.059 -0.005 0.000 1.223 24 L HN 1.109 nan 8.230 nan 0.000 0.421 25 D N 2.467 122.860 120.400 -0.011 0.000 3.245 25 D HA -0.330 4.308 4.640 -0.004 0.000 0.196 25 D C 1.077 177.418 176.300 0.068 0.000 1.370 25 D CA 1.575 55.578 54.000 0.006 0.000 1.087 25 D CB 0.056 40.811 40.800 -0.075 0.000 0.612 25 D HN 0.683 nan 8.370 nan 0.000 0.704 26 A N 0.105 123.022 122.820 0.162 0.000 2.121 26 A HA 0.299 4.616 4.320 -0.004 0.000 0.218 26 A C 2.015 179.688 177.584 0.148 0.000 1.154 26 A CA 2.740 54.883 52.037 0.176 0.000 0.679 26 A CB -0.660 18.490 19.000 0.251 0.000 0.795 26 A HN 1.702 nan 8.150 nan 0.000 0.458 27 G N -2.717 106.189 108.800 0.176 0.000 2.320 27 G HA2 0.149 4.106 3.960 -0.004 0.000 0.242 27 G HA3 0.149 4.106 3.960 -0.004 0.000 0.242 27 G C 0.873 175.835 174.900 0.104 0.000 1.033 27 G CA 0.434 45.595 45.100 0.102 0.000 0.620 27 G HN 2.115 nan 8.290 nan 0.000 0.517 28 G N -1.351 107.551 108.800 0.169 0.000 2.556 28 G HA2 0.720 4.677 3.960 -0.004 0.000 0.294 28 G HA3 0.720 4.677 3.960 -0.004 0.000 0.294 28 G C -1.354 173.308 174.900 -0.395 0.000 1.516 28 G CA 0.256 45.337 45.100 -0.031 0.000 0.824 28 G HN 0.703 nan 8.290 nan 0.000 0.535 29 R N -0.099 120.044 120.500 -0.595 0.000 2.634 29 R HA 0.274 4.612 4.340 -0.004 0.000 0.263 29 R C -1.038 174.982 176.300 -0.467 0.000 1.060 29 R CA -0.752 54.880 56.100 -0.779 0.000 0.898 29 R CB 2.000 31.216 30.300 -1.806 0.000 1.253 29 R HN 0.712 nan 8.270 nan 0.000 0.461 30 Q N 3.083 122.641 119.800 -0.403 0.000 2.337 30 Q HA 0.236 4.573 4.340 -0.004 0.000 0.270 30 Q C -1.049 174.640 176.000 -0.518 0.000 1.002 30 Q CA 0.292 55.699 55.803 -0.660 0.000 0.888 30 Q CB 0.695 29.107 28.738 -0.545 0.000 1.222 30 Q HN 0.428 nan 8.270 nan 0.000 0.400 31 L N 5.117 126.031 121.223 -0.514 0.000 2.377 31 L HA 0.379 4.717 4.340 -0.004 0.000 0.270 31 L C -0.608 176.070 176.870 -0.321 0.000 0.991 31 L CA -0.608 54.057 54.840 -0.292 0.000 0.851 31 L CB 1.478 43.477 42.059 -0.101 0.000 1.218 31 L HN 0.787 nan 8.230 nan 0.000 0.420 32 N N 0.852 119.395 118.700 -0.261 0.000 2.326 32 N HA 0.018 4.755 4.740 -0.004 0.000 0.239 32 N C 0.220 175.645 175.510 -0.141 0.000 1.301 32 N CA -0.131 52.793 53.050 -0.210 0.000 0.909 32 N CB 0.502 38.899 38.487 -0.151 0.000 1.156 32 N HN 0.415 nan 8.380 nan 0.000 0.462 33 S N 0.034 115.660 115.700 -0.122 0.000 2.673 33 S HA 0.175 4.643 4.470 -0.004 0.000 0.308 33 S C 1.322 175.883 174.600 -0.065 0.000 1.246 33 S CA 0.835 58.975 58.200 -0.100 0.000 1.077 33 S CB -1.096 62.053 63.200 -0.085 0.000 0.814 33 S HN 0.805 nan 8.310 nan 0.000 0.503 34 G N 3.789 112.559 108.800 -0.050 0.000 2.241 34 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.244 34 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.244 34 G C -0.063 174.828 174.900 -0.015 0.000 0.998 34 G CA 0.250 45.333 45.100 -0.027 0.000 0.621 34 G HN 0.707 nan 8.290 nan 0.000 0.519 35 E N 0.895 121.081 120.200 -0.023 0.000 2.398 35 E HA 0.463 4.811 4.350 -0.004 0.000 0.263 35 E C -0.196 176.427 176.600 0.038 0.000 1.046 35 E CA 0.597 56.994 56.400 -0.005 0.000 0.908 35 E CB 0.705 30.381 29.700 -0.039 0.000 0.963 35 E HN 0.261 nan 8.360 nan 0.000 0.431 36 S N 1.796 117.532 115.700 0.061 0.000 2.500 36 S HA 0.367 4.835 4.470 -0.004 0.000 0.301 36 S C -1.509 173.205 174.600 0.190 0.000 1.092 36 S CA -0.797 57.463 58.200 0.100 0.000 1.030 36 S CB 0.910 64.144 63.200 0.056 0.000 1.031 36 S HN 0.476 nan 8.310 nan 0.000 0.483 37 W N 3.113 124.406 121.300 -0.012 0.000 2.554 37 W HA 0.533 5.190 4.660 -0.005 0.000 0.324 37 W C -1.144 175.377 176.519 0.003 0.000 1.018 37 W CA -0.652 56.687 57.345 -0.010 0.000 1.243 37 W CB 0.942 30.393 29.460 -0.015 0.000 1.345 37 W HN 0.459 nan 8.180 nan 0.000 0.441 38 T N 7.972 122.470 114.554 -0.094 0.000 2.749 38 T HA 0.490 4.838 4.350 -0.004 0.000 0.287 38 T C 0.108 174.558 174.700 -0.417 0.000 0.970 38 T CA -0.341 61.630 62.100 -0.215 0.000 0.980 38 T CB 0.124 68.953 68.868 -0.065 0.000 0.924 38 T HN 0.405 nan 8.240 nan 0.000 0.456 39 I N 1.013 121.284 120.570 -0.497 0.000 2.707 39 I HA 0.713 4.880 4.170 -0.004 0.000 0.309 39 I C -0.447 175.578 176.117 -0.154 0.000 1.001 39 I CA -1.126 59.910 61.300 -0.441 0.000 1.129 39 I CB 1.691 39.272 38.000 -0.698 0.000 1.308 39 I HN 0.249 nan 8.210 nan 0.000 0.466 40 N N 2.561 121.198 118.700 -0.105 0.000 2.408 40 N HA 0.586 5.324 4.740 -0.004 0.000 0.280 40 N C -1.309 174.194 175.510 -0.011 0.000 1.002 40 N CA -0.415 52.627 53.050 -0.013 0.000 0.907 40 N CB 2.127 40.613 38.487 -0.002 0.000 1.161 40 N HN 0.454 nan 8.380 nan 0.000 0.488 41 V N 1.636 121.586 119.914 0.060 0.000 2.495 41 V HA 0.260 4.377 4.120 -0.004 0.000 0.298 41 V C 0.157 176.318 176.094 0.112 0.000 1.031 41 V CA -0.900 61.437 62.300 0.061 0.000 0.871 41 V CB 1.525 33.375 31.823 0.045 0.000 0.988 41 V HN 0.650 nan 8.190 nan 0.000 0.432 42 E N 6.564 126.815 120.200 0.085 0.000 2.414 42 E HA 0.150 4.497 4.350 -0.004 0.000 0.263 42 E C -2.332 174.331 176.600 0.104 0.000 1.000 42 E CA -1.335 55.111 56.400 0.077 0.000 0.914 42 E CB 0.884 30.617 29.700 0.055 0.000 0.948 42 E HN 0.402 nan 8.360 nan 0.000 0.444 43 P HA 0.023 nan 4.420 nan 0.000 0.266 43 P C 0.351 177.698 177.300 0.077 0.000 1.193 43 P CA 1.062 64.216 63.100 0.089 0.000 0.770 43 P CB 0.589 32.323 31.700 0.056 0.000 0.836 44 G N 1.006 109.857 108.800 0.086 0.000 2.176 44 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.253 44 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.253 44 G C 0.325 175.275 174.900 0.083 0.000 0.979 44 G CA 0.091 45.228 45.100 0.062 0.000 0.641 44 G HN 0.630 nan 8.290 nan 0.000 0.530 45 T N 1.299 115.931 114.554 0.131 0.000 2.853 45 T HA 0.410 4.758 4.350 -0.004 0.000 0.298 45 T C 0.289 175.066 174.700 0.129 0.000 0.978 45 T CA 0.725 62.904 62.100 0.132 0.000 1.152 45 T CB 1.125 70.109 68.868 0.194 0.000 0.914 45 T HN 0.448 nan 8.240 nan 0.000 0.539 46 K N 1.997 122.438 120.400 0.069 0.000 2.244 46 K HA 0.503 4.820 4.320 -0.004 0.000 0.260 46 K C 0.795 177.396 176.600 0.002 0.000 0.951 46 K CA -0.345 55.970 56.287 0.047 0.000 0.826 46 K CB 0.994 33.514 32.500 0.034 0.000 1.108 46 K HN 0.762 nan 8.250 nan 0.000 0.433 47 G N 2.411 111.186 108.800 -0.041 0.000 2.198 47 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.257 47 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.257 47 G C 0.231 175.058 174.900 -0.122 0.000 1.042 47 G CA -0.016 45.040 45.100 -0.073 0.000 0.791 47 G HN 0.862 nan 8.290 nan 0.000 0.502 48 G N -0.607 107.950 108.800 -0.404 0.000 2.444 48 G HA2 0.611 4.568 3.960 -0.004 0.000 0.268 48 G HA3 0.611 4.568 3.960 -0.004 0.000 0.268 48 G C -0.122 174.112 174.900 -1.110 0.000 1.203 48 G CA -0.373 44.301 45.100 -0.711 0.000 0.835 48 G HN 0.467 nan 8.290 nan 0.000 0.543 49 K N 0.697 120.819 120.400 -0.462 0.000 2.498 49 K HA 0.503 4.820 4.320 -0.004 0.000 0.254 49 K C -1.320 175.476 176.600 0.326 0.000 0.933 49 K CA -0.662 55.550 56.287 -0.125 0.000 0.806 49 K CB 2.841 35.241 32.500 -0.167 0.000 1.301 49 K HN 0.356 nan 8.250 nan 0.000 0.432 50 I N 1.807 122.588 120.570 0.352 0.000 2.608 50 I HA 0.571 4.739 4.170 -0.004 0.000 0.295 50 I C -1.293 175.121 176.117 0.496 0.000 1.049 50 I CA -0.637 60.871 61.300 0.347 0.000 1.063 50 I CB 1.483 39.536 38.000 0.089 0.000 1.248 50 I HN 0.759 nan 8.210 nan 0.000 0.424 51 W N 4.602 126.021 121.300 0.199 0.000 3.025 51 W HA 0.875 5.533 4.660 -0.003 0.000 0.343 51 W C -1.688 174.922 176.519 0.151 0.000 1.246 51 W CA -1.108 56.357 57.345 0.200 0.000 1.178 51 W CB 0.846 30.349 29.460 0.071 0.000 1.463 51 W HN 0.547 nan 8.180 nan 0.000 0.578 52 A N 2.095 124.923 122.820 0.013 0.000 2.306 52 A HA 0.892 5.210 4.320 -0.004 0.000 0.314 52 A C -0.569 177.006 177.584 -0.016 0.000 1.164 52 A CA -1.020 50.757 52.037 -0.434 0.000 0.822 52 A CB 0.714 19.119 19.000 -0.991 0.000 1.130 52 A HN 0.691 nan 8.150 nan 0.000 0.496 53 R N 0.394 120.900 120.500 0.010 0.000 2.711 53 R HA 0.662 4.999 4.340 -0.004 0.000 0.284 53 R C -0.506 175.917 176.300 0.204 0.000 0.968 53 R CA -0.465 55.725 56.100 0.150 0.000 0.924 53 R CB 1.993 32.405 30.300 0.187 0.000 1.162 53 R HN 0.804 nan 8.270 nan 0.000 0.465 54 T N -1.831 112.798 114.554 0.125 0.000 2.912 54 T HA 0.268 4.615 4.350 -0.004 0.000 0.288 54 T C -0.482 174.208 174.700 -0.017 0.000 1.030 54 T CA -0.938 61.234 62.100 0.119 0.000 1.020 54 T CB 1.264 70.133 68.868 0.001 0.000 1.056 54 T HN 0.614 nan 8.240 nan 0.000 0.480 55 D N 0.177 120.572 120.400 -0.007 0.000 2.812 55 D HA -0.132 4.506 4.640 -0.004 0.000 0.237 55 D C -0.273 175.700 176.300 -0.546 0.000 1.162 55 D CA 0.306 54.182 54.000 -0.206 0.000 0.740 55 D CB -1.733 38.998 40.800 -0.114 0.000 1.000 55 D HN 0.727 nan 8.370 nan 0.000 0.416 56 c N 0.586 118.515 118.600 -1.119 0.000 2.358 56 c HA 0.677 5.245 4.570 -0.004 0.000 0.354 56 c C 0.273 173.413 174.090 -1.582 0.000 1.183 56 c CA -0.556 54.904 56.329 -1.448 0.000 2.150 56 c CB 0.804 42.068 42.510 -2.076 0.000 2.361 56 c HN 0.339 nan 8.230 nan 0.000 0.535 57 Y N 0.375 120.060 120.300 -1.025 0.000 2.396 57 Y HA 0.611 5.159 4.550 -0.004 0.000 0.332 57 Y C -0.494 174.911 175.900 -0.825 0.000 1.034 57 Y CA -0.443 57.264 58.100 -0.655 0.000 1.057 57 Y CB 1.144 39.382 38.460 -0.370 0.000 1.220 57 Y HN 0.526 nan 8.280 nan 0.000 0.440 58 F N 2.056 121.994 119.950 -0.019 0.000 2.565 58 F HA 0.338 4.862 4.527 -0.004 0.000 0.313 58 F C -0.068 175.746 175.800 0.023 0.000 1.091 58 F CA -1.339 56.645 58.000 -0.026 0.000 0.915 58 F CB 1.473 40.435 39.000 -0.063 0.000 1.208 58 F HN 0.497 nan 8.300 nan 0.000 0.453 59 D N -0.040 120.484 120.400 0.208 0.000 2.398 59 D HA 0.071 4.709 4.640 -0.004 0.000 0.247 59 D C 0.430 176.795 176.300 0.109 0.000 1.227 59 D CA -0.285 53.788 54.000 0.122 0.000 0.980 59 D CB 0.592 41.436 40.800 0.074 0.000 1.106 59 D HN 0.394 nan 8.370 nan 0.000 0.493 60 D N -1.228 119.213 120.400 0.069 0.000 2.378 60 D HA -0.095 4.542 4.640 -0.004 0.000 0.222 60 D C 1.274 177.593 176.300 0.032 0.000 0.980 60 D CA 0.959 54.988 54.000 0.049 0.000 0.907 60 D CB -0.224 40.598 40.800 0.037 0.000 0.899 60 D HN 0.455 nan 8.370 nan 0.000 0.527 61 S N -1.131 114.590 115.700 0.035 0.000 2.556 61 S HA 0.328 4.796 4.470 -0.004 0.000 0.216 61 S C 1.546 176.148 174.600 0.004 0.000 0.970 61 S CA 0.311 58.521 58.200 0.017 0.000 0.912 61 S CB 0.451 63.662 63.200 0.018 0.000 0.790 61 S HN 0.220 nan 8.310 nan 0.000 0.504 62 G N 0.845 109.653 108.800 0.014 0.000 2.132 62 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.228 62 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.228 62 G C -0.078 174.828 174.900 0.009 0.000 1.000 62 G CA 0.149 45.205 45.100 -0.073 0.000 0.693 62 G HN 1.344 nan 8.290 nan 0.000 0.515 63 S N -0.743 115.056 115.700 0.165 0.000 2.500 63 S HA 0.977 5.445 4.470 -0.004 0.000 0.301 63 S C 0.512 175.281 174.600 0.282 0.000 1.092 63 S CA 0.723 59.050 58.200 0.212 0.000 1.030 63 S CB 2.301 65.558 63.200 0.095 0.000 1.031 63 S HN 2.056 nan 8.310 nan 0.000 0.483 64 G N 2.869 111.811 108.800 0.236 0.000 2.593 64 G HA2 0.390 4.347 3.960 -0.004 0.000 0.103 64 G HA3 0.390 4.347 3.960 -0.004 0.000 0.103 64 G C -1.713 173.083 174.900 -0.173 0.000 1.103 64 G CA -0.022 45.052 45.100 -0.044 0.000 1.109 64 G HN 1.182 nan 8.290 nan 0.000 0.516 65 I N -0.455 119.838 120.570 -0.463 0.000 2.842 65 I HA 0.581 4.748 4.170 -0.004 0.000 0.297 65 I C -1.258 174.575 176.117 -0.472 0.000 1.380 65 I CA -0.720 60.390 61.300 -0.316 0.000 1.018 65 I CB 1.925 39.825 38.000 -0.166 0.000 1.311 65 I HN 0.729 nan 8.210 nan 0.000 0.439 66 c N 5.106 123.537 118.600 -0.282 0.000 2.614 66 c HA 0.433 5.001 4.570 -0.004 0.000 0.320 66 c C 1.332 175.348 174.090 -0.123 0.000 1.200 66 c CA -0.747 55.425 56.329 -0.261 0.000 1.700 66 c CB 1.977 44.385 42.510 -0.171 0.000 2.275 66 c HN 0.814 nan 8.230 nan 0.000 0.492 67 K N 0.366 120.701 120.400 -0.109 0.000 2.217 67 K HA -0.013 4.304 4.320 -0.004 0.000 0.202 67 K C 0.759 177.344 176.600 -0.026 0.000 1.051 67 K CA 1.168 57.421 56.287 -0.056 0.000 0.952 67 K CB -0.024 32.445 32.500 -0.052 0.000 0.736 67 K HN 0.908 nan 8.250 nan 0.000 0.453 68 T N -3.775 110.775 114.554 -0.006 0.000 2.893 68 T HA 0.491 4.838 4.350 -0.004 0.000 0.293 68 T C 0.679 175.440 174.700 0.101 0.000 1.027 68 T CA -0.236 61.885 62.100 0.035 0.000 0.988 68 T CB 1.985 70.874 68.868 0.034 0.000 1.043 68 T HN 0.273 nan 8.240 nan 0.000 0.461 69 G N 1.682 110.554 108.800 0.121 0.000 2.168 69 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.257 69 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.257 69 G C -0.089 175.032 174.900 0.369 0.000 0.997 69 G CA 0.268 45.522 45.100 0.258 0.000 0.708 69 G HN 1.170 nan 8.290 nan 0.000 0.520 70 D N 0.301 120.815 120.400 0.191 0.000 2.586 70 D HA 0.239 4.877 4.640 -0.004 0.000 0.234 70 D C 1.340 177.769 176.300 0.215 0.000 1.132 70 D CA 0.741 54.843 54.000 0.171 0.000 0.860 70 D CB -0.036 40.802 40.800 0.063 0.000 1.159 70 D HN 0.772 nan 8.370 nan 0.000 0.490 71 c N 2.973 121.734 118.600 0.268 0.000 2.170 71 c HA 0.770 5.338 4.570 -0.004 0.000 0.339 71 c C 1.324 175.506 174.090 0.154 0.000 1.056 71 c CA -0.381 56.100 56.329 0.254 0.000 1.535 71 c CB -0.438 42.301 42.510 0.382 0.000 1.785 71 c HN 0.787 nan 8.230 nan 0.000 0.440 72 G N 2.114 110.976 108.800 0.104 0.000 2.341 72 G HA2 0.195 4.153 3.960 -0.004 0.000 0.292 72 G HA3 0.195 4.153 3.960 -0.004 0.000 0.292 72 G C 1.233 176.182 174.900 0.082 0.000 1.021 72 G CA 0.764 45.906 45.100 0.071 0.000 0.905 72 G HN 2.735 nan 8.290 nan 0.000 0.508 73 G N -1.967 106.896 108.800 0.104 0.000 2.187 73 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.261 73 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.261 73 G C 0.388 175.432 174.900 0.241 0.000 1.000 73 G CA 0.733 45.913 45.100 0.134 0.000 0.718 73 G HN 1.334 nan 8.290 nan 0.000 0.519 74 L N -0.433 120.908 121.223 0.197 0.000 2.309 74 L HA 0.483 4.820 4.340 -0.004 0.000 0.282 74 L C 1.722 178.528 176.870 -0.107 0.000 1.036 74 L CA -1.122 53.767 54.840 0.082 0.000 0.806 74 L CB 1.323 43.397 42.059 0.026 0.000 1.220 74 L HN 0.092 nan 8.230 nan 0.000 0.429 75 L N 2.817 123.675 121.223 -0.607 0.000 2.017 75 L HA -0.042 4.296 4.340 -0.004 0.000 0.208 75 L C 1.160 177.785 176.870 -0.409 0.000 1.073 75 L CA 1.714 55.923 54.840 -1.052 0.000 0.745 75 L CB -0.234 41.206 42.059 -1.033 0.000 0.894 75 L HN 0.489 nan 8.230 nan 0.000 0.432 76 R N -0.080 120.275 120.500 -0.242 0.000 2.296 76 R HA 0.245 4.582 4.340 -0.004 0.000 0.327 76 R C -0.538 175.733 176.300 -0.049 0.000 1.137 76 R CA -0.554 55.476 56.100 -0.116 0.000 1.020 76 R CB 0.010 30.261 30.300 -0.081 0.000 1.110 76 R HN 0.250 nan 8.270 nan 0.000 0.499 77 c N 3.082 121.668 118.600 -0.024 0.000 2.648 77 c HA 0.073 4.641 4.570 -0.004 0.000 0.419 77 c C 1.369 175.492 174.090 0.054 0.000 1.352 77 c CA -0.208 56.151 56.329 0.052 0.000 1.816 77 c CB 0.150 42.716 42.510 0.094 0.000 2.598 77 c HN 0.762 nan 8.230 nan 0.000 0.598 78 K N 0.950 121.380 120.400 0.051 0.000 2.380 78 K HA 0.202 4.519 4.320 -0.004 0.000 0.198 78 K C 0.510 177.090 176.600 -0.034 0.000 1.070 78 K CA 0.465 56.756 56.287 0.007 0.000 1.040 78 K CB 0.294 32.788 32.500 -0.009 0.000 0.903 78 K HN 0.630 nan 8.250 nan 0.000 0.549 79 R N -1.060 119.447 120.500 0.012 0.000 2.831 79 R HA 0.419 4.757 4.340 -0.004 0.000 0.266 79 R C -0.956 175.381 176.300 0.062 0.000 1.051 79 R CA -0.952 55.084 56.100 -0.107 0.000 0.943 79 R CB 0.642 30.907 30.300 -0.060 0.000 1.228 79 R HN -0.203 nan 8.270 nan 0.000 0.467 80 F N 0.387 120.344 119.950 0.013 0.000 2.496 80 F HA 0.309 4.833 4.527 -0.004 0.000 0.344 80 F C 1.482 177.152 175.800 -0.216 0.000 1.155 80 F CA -0.077 57.782 58.000 -0.235 0.000 1.302 80 F CB 0.267 39.074 39.000 -0.321 0.000 1.159 80 F HN 0.550 nan 8.300 nan 0.000 0.595 81 G N 0.934 109.514 108.800 -0.366 0.000 2.504 81 G HA2 0.378 4.336 3.960 -0.004 0.000 0.288 81 G HA3 0.378 4.336 3.960 -0.004 0.000 0.288 81 G C -0.649 174.165 174.900 -0.143 0.000 1.182 81 G CA -0.963 44.081 45.100 -0.093 0.000 0.894 81 G HN 0.636 nan 8.290 nan 0.000 0.521 82 R N 1.280 121.769 120.500 -0.019 0.000 2.401 82 R HA 0.221 4.558 4.340 -0.004 0.000 0.299 82 R C -2.185 174.076 176.300 -0.066 0.000 1.064 82 R CA -1.002 55.076 56.100 -0.037 0.000 1.000 82 R CB 0.399 30.700 30.300 0.001 0.000 0.973 82 R HN 0.207 nan 8.270 nan 0.000 0.438 83 P HA 0.024 nan 4.420 nan 0.000 0.269 83 P C -2.517 174.760 177.300 -0.038 0.000 1.217 83 P CA -0.822 62.229 63.100 -0.082 0.000 0.783 83 P CB 0.242 31.890 31.700 -0.086 0.000 0.898 84 P HA 0.171 nan 4.420 nan 0.000 0.285 84 P C -1.040 176.254 177.300 -0.011 0.000 1.259 84 P CA -0.044 63.060 63.100 0.008 0.000 0.794 84 P CB 0.541 32.289 31.700 0.081 0.000 0.940 85 T N -1.671 112.853 114.554 -0.050 0.000 3.170 85 T HA 0.289 4.636 4.350 -0.004 0.000 0.315 85 T C -0.229 174.435 174.700 -0.060 0.000 0.967 85 T CA -0.630 61.427 62.100 -0.071 0.000 1.024 85 T CB -0.219 68.502 68.868 -0.244 0.000 1.018 85 T HN 0.203 nan 8.240 nan 0.000 0.449 86 T N 4.664 119.182 114.554 -0.059 0.000 2.902 86 T HA 0.384 4.732 4.350 -0.004 0.000 0.301 86 T C 0.120 174.857 174.700 0.062 0.000 1.012 86 T CA -0.307 61.785 62.100 -0.014 0.000 1.151 86 T CB 0.058 68.836 68.868 -0.151 0.000 0.946 86 T HN 0.561 nan 8.240 nan 0.000 0.542 87 L N 2.448 123.703 121.223 0.053 0.000 2.325 87 L HA 0.601 4.939 4.340 -0.004 0.000 0.281 87 L C 0.337 177.254 176.870 0.079 0.000 1.004 87 L CA -1.174 53.682 54.840 0.027 0.000 0.823 87 L CB 1.453 43.436 42.059 -0.127 0.000 1.236 87 L HN 0.711 nan 8.230 nan 0.000 0.415 88 A N 3.905 126.767 122.820 0.069 0.000 2.302 88 A HA 0.540 4.858 4.320 -0.004 0.000 0.295 88 A C -0.247 177.364 177.584 0.045 0.000 1.235 88 A CA -0.302 51.712 52.037 -0.040 0.000 0.876 88 A CB 0.144 18.866 19.000 -0.463 0.000 1.133 88 A HN 0.757 nan 8.150 nan 0.000 0.533 89 E N 1.310 121.653 120.200 0.239 0.000 2.238 89 E HA 0.693 5.041 4.350 -0.004 0.000 0.267 89 E C -1.355 175.460 176.600 0.358 0.000 0.887 89 E CA -0.469 55.975 56.400 0.074 0.000 0.769 89 E CB 2.159 31.825 29.700 -0.056 0.000 1.187 89 E HN 0.650 nan 8.360 nan 0.000 0.416 90 F N -1.810 118.243 119.950 0.171 0.000 2.650 90 F HA 0.576 5.101 4.527 -0.003 0.000 0.310 90 F C -1.062 174.834 175.800 0.160 0.000 1.112 90 F CA -0.918 57.211 58.000 0.215 0.000 0.986 90 F CB 1.467 40.663 39.000 0.327 0.000 1.285 90 F HN 0.127 nan 8.300 nan 0.000 0.440 91 S N 3.376 119.267 115.700 0.318 0.000 2.605 91 S HA 0.719 5.186 4.470 -0.004 0.000 0.308 91 S C -0.883 173.922 174.600 0.342 0.000 1.113 91 S CA -0.669 57.692 58.200 0.268 0.000 1.049 91 S CB 1.212 64.523 63.200 0.184 0.000 1.001 91 S HN 0.621 nan 8.310 nan 0.000 0.480 92 L N 3.074 124.481 121.223 0.307 0.000 2.322 92 L HA 0.536 4.873 4.340 -0.004 0.000 0.279 92 L C 0.171 177.146 176.870 0.175 0.000 1.036 92 L CA -0.869 54.130 54.840 0.266 0.000 0.807 92 L CB 0.549 42.788 42.059 0.301 0.000 1.226 92 L HN 0.693 nan 8.230 nan 0.000 0.433 93 N N 2.076 120.858 118.700 0.136 0.000 2.727 93 N HA -0.159 4.579 4.740 -0.004 0.000 0.251 93 N C -0.684 174.852 175.510 0.044 0.000 1.040 93 N CA 0.506 53.600 53.050 0.074 0.000 0.712 93 N CB -0.624 37.892 38.487 0.047 0.000 0.912 93 N HN 0.616 nan 8.380 nan 0.000 0.545 94 Q N 0.405 120.288 119.800 0.139 0.000 2.465 94 Q HA 0.192 4.529 4.340 -0.004 0.000 0.237 94 Q C -0.006 176.132 176.000 0.230 0.000 1.051 94 Q CA -0.475 55.403 55.803 0.125 0.000 0.874 94 Q CB -0.004 28.931 28.738 0.328 0.000 1.207 94 Q HN 0.334 nan 8.270 nan 0.000 0.508 95 Y N 0.788 121.165 120.300 0.128 0.000 3.168 95 Y HA -0.301 4.246 4.550 -0.004 0.000 0.207 95 Y C 1.314 177.273 175.900 0.098 0.000 1.280 95 Y CA 1.090 59.251 58.100 0.102 0.000 1.235 95 Y CB -1.977 36.542 38.460 0.098 0.000 1.370 95 Y HN 0.908 nan 8.280 nan 0.000 0.537 96 G N -1.774 107.108 108.800 0.137 0.000 2.195 96 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.246 96 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.246 96 G C 0.169 175.105 174.900 0.059 0.000 0.984 96 G CA 0.196 45.350 45.100 0.090 0.000 0.633 96 G HN 0.282 nan 8.290 nan 0.000 0.525 97 K N 0.463 120.911 120.400 0.080 0.000 2.443 97 K HA 0.620 4.938 4.320 -0.004 0.000 0.251 97 K C -1.362 175.175 176.600 -0.105 0.000 0.972 97 K CA -0.792 55.450 56.287 -0.076 0.000 0.833 97 K CB 1.761 34.123 32.500 -0.230 0.000 1.317 97 K HN 0.091 nan 8.250 nan 0.000 0.441 98 D N 0.726 120.992 120.400 -0.223 0.000 2.198 98 D HA 0.392 5.030 4.640 -0.004 0.000 0.247 98 D C -0.770 175.287 176.300 -0.404 0.000 1.010 98 D CA -0.067 53.873 54.000 -0.099 0.000 0.880 98 D CB 0.792 41.659 40.800 0.111 0.000 1.209 98 D HN 0.237 nan 8.370 nan 0.000 0.451 99 Y N 0.581 120.959 120.300 0.129 0.000 2.346 99 Y HA 0.433 4.981 4.550 -0.003 0.000 0.332 99 Y C 0.121 176.086 175.900 0.108 0.000 0.985 99 Y CA -1.040 57.121 58.100 0.103 0.000 1.112 99 Y CB 1.326 39.848 38.460 0.104 0.000 1.170 99 Y HN 0.227 nan 8.280 nan 0.000 0.447 100 I N 0.316 120.974 120.570 0.147 0.000 2.689 100 I HA 0.953 5.121 4.170 -0.004 0.000 0.299 100 I C -1.432 174.778 176.117 0.156 0.000 1.059 100 I CA -0.794 60.549 61.300 0.071 0.000 1.055 100 I CB 2.623 40.304 38.000 -0.531 0.000 1.243 100 I HN 0.640 nan 8.210 nan 0.000 0.425 101 D N 3.683 124.270 120.400 0.311 0.000 2.639 101 D HA 0.597 5.235 4.640 -0.004 0.000 0.271 101 D C -1.320 175.241 176.300 0.435 0.000 1.254 101 D CA -0.649 53.559 54.000 0.347 0.000 0.810 101 D CB 1.715 42.783 40.800 0.448 0.000 1.351 101 D HN 0.607 nan 8.370 nan 0.000 0.427 102 I N 0.303 121.101 120.570 0.379 0.000 2.562 102 I HA 0.565 4.733 4.170 -0.004 0.000 0.301 102 I C -0.573 175.737 176.117 0.322 0.000 1.003 102 I CA -0.802 60.693 61.300 0.326 0.000 1.127 102 I CB 1.995 40.176 38.000 0.303 0.000 1.304 102 I HN 0.409 nan 8.210 nan 0.000 0.446 103 S N 3.231 119.056 115.700 0.208 0.000 2.538 103 S HA 0.429 4.896 4.470 -0.004 0.000 0.288 103 S C -0.211 174.452 174.600 0.106 0.000 1.108 103 S CA -0.658 57.641 58.200 0.165 0.000 0.971 103 S CB 1.032 64.215 63.200 -0.028 0.000 1.041 103 S HN 0.687 nan 8.310 nan 0.000 0.483 104 N N 3.552 122.309 118.700 0.095 0.000 2.235 104 N HA 0.295 5.032 4.740 -0.004 0.000 0.209 104 N C 1.064 176.421 175.510 -0.255 0.000 1.122 104 N CA 0.041 53.066 53.050 -0.041 0.000 0.845 104 N CB 0.149 38.637 38.487 0.002 0.000 1.004 104 N HN 0.586 nan 8.380 nan 0.000 0.499 105 I N 0.607 121.098 120.570 -0.132 0.000 2.361 105 I HA -0.189 3.978 4.170 -0.004 0.000 0.251 105 I C 1.288 177.303 176.117 -0.171 0.000 1.133 105 I CA 1.124 62.344 61.300 -0.133 0.000 1.413 105 I CB 0.086 38.031 38.000 -0.093 0.000 1.073 105 I HN 0.047 nan 8.210 nan 0.000 0.424 106 K N 1.554 121.845 120.400 -0.181 0.000 2.570 106 K HA 0.339 4.656 4.320 -0.004 0.000 0.210 106 K C 0.497 177.015 176.600 -0.137 0.000 1.048 106 K CA 0.318 56.503 56.287 -0.169 0.000 1.167 106 K CB 0.247 32.620 32.500 -0.212 0.000 0.892 106 K HN 0.358 nan 8.250 nan 0.000 0.480 107 G N 1.595 110.287 108.800 -0.180 0.000 2.741 107 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.222 107 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.222 107 G C -1.076 173.923 174.900 0.166 0.000 1.364 107 G CA -0.611 44.464 45.100 -0.043 0.000 0.866 107 G HN 0.247 nan 8.290 nan 0.000 0.555 108 F N 1.089 121.153 119.950 0.189 0.000 2.574 108 F HA 0.633 5.158 4.527 -0.004 0.000 0.313 108 F C 0.691 176.602 175.800 0.185 0.000 1.130 108 F CA -0.066 58.070 58.000 0.227 0.000 0.936 108 F CB 1.484 40.703 39.000 0.366 0.000 1.219 108 F HN 0.768 nan 8.300 nan 0.000 0.445 109 N N 2.449 120.991 118.700 -0.265 0.000 2.486 109 N HA 0.327 5.065 4.740 -0.004 0.000 0.242 109 N C -1.437 173.913 175.510 -0.267 0.000 1.083 109 N CA -0.143 52.836 53.050 -0.119 0.000 0.844 109 N CB 1.255 39.724 38.487 -0.030 0.000 1.527 109 N HN 0.217 nan 8.380 nan 0.000 0.462 110 V N 2.310 121.863 119.914 -0.602 0.000 2.760 110 V HA 0.500 4.618 4.120 -0.004 0.000 0.309 110 V C -2.490 173.353 176.094 -0.418 0.000 1.077 110 V CA -1.796 60.344 62.300 -0.267 0.000 0.910 110 V CB 2.270 34.062 31.823 -0.052 0.000 1.008 110 V HN 0.103 nan 8.190 nan 0.000 0.424 111 P HA 0.299 nan 4.420 nan 0.000 0.272 111 P C -0.861 176.597 177.300 0.264 0.000 1.223 111 P CA -0.273 63.020 63.100 0.323 0.000 0.784 111 P CB 1.174 33.141 31.700 0.444 0.000 0.923 112 M N 1.558 121.316 119.600 0.264 0.000 2.365 112 M HA 0.309 4.786 4.480 -0.004 0.000 0.287 112 M C -2.095 174.310 176.300 0.175 0.000 1.154 112 M CA -0.582 54.845 55.300 0.211 0.000 0.941 112 M CB 2.667 35.402 32.600 0.225 0.000 1.704 112 M HN 0.269 nan 8.290 nan 0.000 0.479 113 D N 3.678 124.147 120.400 0.115 0.000 2.375 113 D HA 0.399 5.037 4.640 -0.004 0.000 0.247 113 D C -2.116 174.297 176.300 0.189 0.000 1.061 113 D CA -0.150 53.933 54.000 0.138 0.000 0.834 113 D CB 1.833 42.690 40.800 0.094 0.000 1.247 113 D HN 0.520 nan 8.370 nan 0.000 0.489 114 F N 3.020 122.993 119.950 0.039 0.000 2.513 114 F HA 0.418 4.942 4.527 -0.005 0.000 0.358 114 F C -1.382 174.453 175.800 0.057 0.000 1.118 114 F CA -0.996 57.027 58.000 0.040 0.000 1.037 114 F CB 0.908 39.950 39.000 0.070 0.000 1.276 114 F HN 0.071 nan 8.300 nan 0.000 0.446 115 S N 6.996 122.829 115.700 0.222 0.000 2.542 115 S HA 0.622 5.090 4.470 -0.004 0.000 0.293 115 S C -2.836 171.810 174.600 0.077 0.000 1.089 115 S CA -1.331 56.898 58.200 0.048 0.000 0.961 115 S CB 2.655 65.877 63.200 0.036 0.000 1.062 115 S HN 0.386 nan 8.310 nan 0.000 0.483 116 P HA 0.169 nan 4.420 nan 0.000 0.275 116 P C 0.498 177.669 177.300 -0.215 0.000 1.227 116 P CA -0.225 62.730 63.100 -0.243 0.000 0.781 116 P CB 0.450 31.983 31.700 -0.278 0.000 0.906 117 T N -2.083 112.293 114.554 -0.297 0.000 3.060 117 T HA 0.081 4.429 4.350 -0.004 0.000 0.249 117 T C 0.879 175.454 174.700 -0.209 0.000 1.079 117 T CA 0.331 62.307 62.100 -0.207 0.000 1.013 117 T CB -0.629 68.126 68.868 -0.187 0.000 0.975 117 T HN 0.547 nan 8.240 nan 0.000 0.518 118 T N -0.412 113.978 114.554 -0.275 0.000 2.870 118 T HA 0.606 4.954 4.350 -0.004 0.000 0.277 118 T C 0.007 174.594 174.700 -0.187 0.000 1.000 118 T CA -1.231 60.736 62.100 -0.222 0.000 0.982 118 T CB 1.442 70.154 68.868 -0.260 0.000 1.249 118 T HN 0.145 nan 8.240 nan 0.000 0.589 119 R N -0.415 119.996 120.500 -0.147 0.000 2.679 119 R HA 0.471 4.809 4.340 -0.004 0.000 0.269 119 R C 1.182 177.412 176.300 -0.117 0.000 1.076 119 R CA 0.547 56.577 56.100 -0.115 0.000 1.160 119 R CB 0.042 30.289 30.300 -0.089 0.000 1.054 119 R HN 1.192 nan 8.270 nan 0.000 0.507 120 G N -0.198 108.547 108.800 -0.091 0.000 2.131 120 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.201 120 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.201 120 G C -0.115 174.740 174.900 -0.075 0.000 1.000 120 G CA -0.208 44.846 45.100 -0.076 0.000 0.680 120 G HN 0.860 nan 8.290 nan 0.000 0.514 121 c N -1.865 116.688 118.600 -0.078 0.000 3.295 121 c HA 0.918 5.485 4.570 -0.004 0.000 0.341 121 c C 0.059 174.112 174.090 -0.061 0.000 1.418 121 c CA -0.779 55.511 56.329 -0.065 0.000 1.240 121 c CB 1.157 43.625 42.510 -0.070 0.000 1.562 121 c HN 1.185 nan 8.230 nan 0.000 0.457 122 R N 1.342 121.812 120.500 -0.049 0.000 2.596 122 R HA 0.772 5.110 4.340 -0.004 0.000 0.267 122 R C 0.201 176.470 176.300 -0.051 0.000 1.026 122 R CA 0.185 56.260 56.100 -0.041 0.000 1.087 122 R CB 0.762 31.048 30.300 -0.024 0.000 1.132 122 R HN 1.256 nan 8.270 nan 0.000 0.531 123 G N 0.064 108.841 108.800 -0.038 0.000 2.502 123 G HA2 0.465 4.423 3.960 -0.004 0.000 0.305 123 G HA3 0.465 4.423 3.960 -0.004 0.000 0.305 123 G C -0.452 174.444 174.900 -0.006 0.000 1.190 123 G CA -0.638 44.440 45.100 -0.037 0.000 0.933 123 G HN 0.599 nan 8.290 nan 0.000 0.503 124 V N -1.943 117.984 119.914 0.021 0.000 2.864 124 V HA 0.937 5.055 4.120 -0.004 0.000 0.314 124 V C -0.355 175.821 176.094 0.135 0.000 1.073 124 V CA -1.331 61.016 62.300 0.078 0.000 0.956 124 V CB 1.848 33.733 31.823 0.102 0.000 1.023 124 V HN 0.983 nan 8.190 nan 0.000 0.435 125 R N 1.594 122.174 120.500 0.134 0.000 2.604 125 R HA 0.724 5.062 4.340 -0.004 0.000 0.270 125 R C -1.968 174.431 176.300 0.165 0.000 1.052 125 R CA -0.336 55.854 56.100 0.151 0.000 0.902 125 R CB 1.970 32.338 30.300 0.113 0.000 1.233 125 R HN 1.092 nan 8.270 nan 0.000 0.455 126 c N 3.991 122.718 118.600 0.213 0.000 2.654 126 c HA 0.759 5.327 4.570 -0.004 0.000 0.315 126 c C 0.119 174.397 174.090 0.314 0.000 1.054 126 c CA 0.096 56.574 56.329 0.247 0.000 1.419 126 c CB 0.313 43.019 42.510 0.326 0.000 1.889 126 c HN 0.883 nan 8.230 nan 0.000 0.447 127 A N 3.630 126.580 122.820 0.217 0.000 2.603 127 A HA 0.728 5.046 4.320 -0.004 0.000 0.277 127 A C 0.967 178.647 177.584 0.160 0.000 1.158 127 A CA 0.620 52.793 52.037 0.227 0.000 0.962 127 A CB -0.124 18.975 19.000 0.164 0.000 1.189 127 A HN 1.331 nan 8.150 nan 0.000 0.552 128 A N 0.078 122.941 122.820 0.072 0.000 2.346 128 A HA 0.415 4.733 4.320 -0.004 0.000 0.252 128 A C 0.109 177.655 177.584 -0.063 0.000 1.089 128 A CA 0.067 52.095 52.037 -0.015 0.000 0.797 128 A CB 0.055 19.005 19.000 -0.083 0.000 1.047 128 A HN 0.196 nan 8.150 nan 0.000 0.494 129 D N 1.214 121.590 120.400 -0.040 0.000 2.608 129 D HA 0.194 4.832 4.640 -0.004 0.000 0.224 129 D C 0.880 177.120 176.300 -0.101 0.000 1.123 129 D CA 0.080 54.073 54.000 -0.012 0.000 1.030 129 D CB -0.655 40.171 40.800 0.044 0.000 1.093 129 D HN 0.416 nan 8.370 nan 0.000 0.497 130 I N 0.928 121.277 120.570 -0.369 0.000 2.315 130 I HA -0.251 3.917 4.170 -0.004 0.000 0.248 130 I C 2.107 178.200 176.117 -0.039 0.000 1.117 130 I CA 0.459 61.534 61.300 -0.374 0.000 1.404 130 I CB 0.172 37.550 38.000 -1.037 0.000 1.071 130 I HN 0.211 nan 8.210 nan 0.000 0.419 131 V N 0.895 120.843 119.914 0.056 0.000 2.287 131 V HA -0.243 3.875 4.120 -0.004 0.000 0.248 131 V C 2.576 178.718 176.094 0.079 0.000 1.053 131 V CA 2.240 64.632 62.300 0.155 0.000 1.027 131 V CB -1.497 30.465 31.823 0.232 0.000 0.646 131 V HN 0.571 nan 8.190 nan 0.000 0.447 132 G N -1.139 107.703 108.800 0.071 0.000 2.408 132 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.217 132 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.217 132 G C 1.428 176.346 174.900 0.030 0.000 1.150 132 G CA 0.417 45.546 45.100 0.048 0.000 0.776 132 G HN 0.474 nan 8.290 nan 0.000 0.542 133 Q N -0.566 119.266 119.800 0.054 0.000 2.360 133 Q HA 0.108 4.445 4.340 -0.004 0.000 0.202 133 Q C 1.001 176.951 176.000 -0.083 0.000 0.915 133 Q CA -0.402 55.440 55.803 0.064 0.000 0.943 133 Q CB -0.448 28.401 28.738 0.186 0.000 1.064 133 Q HN 0.389 nan 8.270 nan 0.000 0.511 134 c N 3.732 122.252 118.600 -0.134 0.000 2.538 134 c HA 0.066 4.634 4.570 -0.004 0.000 0.408 134 c C -1.878 171.911 174.090 -0.501 0.000 1.421 134 c CA -1.224 54.840 56.329 -0.443 0.000 1.642 134 c CB -0.199 42.216 42.510 -0.159 0.000 2.553 134 c HN 0.202 nan 8.230 nan 0.000 0.604 135 P HA 0.102 nan 4.420 nan 0.000 0.264 135 P C 0.408 177.604 177.300 -0.173 0.000 1.183 135 P CA 0.781 63.673 63.100 -0.347 0.000 0.763 135 P CB 0.443 31.996 31.700 -0.246 0.000 0.807 136 A N 4.557 127.324 122.820 -0.088 0.000 1.927 136 A HA -0.285 4.032 4.320 -0.004 0.000 0.220 136 A C 1.784 179.347 177.584 -0.035 0.000 1.185 136 A CA 1.877 53.885 52.037 -0.049 0.000 0.639 136 A CB -0.953 18.036 19.000 -0.018 0.000 0.820 136 A HN 0.563 nan 8.150 nan 0.000 0.451 137 K N -0.782 119.624 120.400 0.011 0.000 2.366 137 K HA 0.197 4.514 4.320 -0.004 0.000 0.198 137 K C 1.363 177.890 176.600 -0.122 0.000 1.044 137 K CA 0.543 56.842 56.287 0.021 0.000 0.973 137 K CB -0.101 32.538 32.500 0.231 0.000 0.767 137 K HN 0.492 nan 8.250 nan 0.000 0.475 138 L N 0.653 121.788 121.223 -0.147 0.000 2.529 138 L HA 0.052 4.390 4.340 -0.004 0.000 0.223 138 L C 0.246 177.057 176.870 -0.098 0.000 1.113 138 L CA 0.115 54.850 54.840 -0.174 0.000 0.861 138 L CB -0.013 41.952 42.059 -0.157 0.000 1.012 138 L HN 0.003 nan 8.230 nan 0.000 0.461 139 K N 1.779 122.127 120.400 -0.086 0.000 2.451 139 K HA 0.253 4.570 4.320 -0.004 0.000 0.280 139 K C 0.141 176.715 176.600 -0.044 0.000 1.020 139 K CA -0.228 56.030 56.287 -0.048 0.000 1.008 139 K CB 0.899 33.372 32.500 -0.045 0.000 0.917 139 K HN 0.026 nan 8.250 nan 0.000 0.478 140 A N 5.212 128.023 122.820 -0.016 0.000 2.276 140 A HA 0.300 4.617 4.320 -0.004 0.000 0.300 140 A C -1.808 175.764 177.584 -0.021 0.000 1.235 140 A CA -1.532 50.491 52.037 -0.024 0.000 0.867 140 A CB 0.547 19.544 19.000 -0.004 0.000 1.137 140 A HN 0.495 nan 8.150 nan 0.000 0.527 141 P HA -0.081 nan 4.420 nan 0.000 0.220 141 P C 1.579 178.866 177.300 -0.022 0.000 1.148 141 P CA 1.583 64.668 63.100 -0.026 0.000 0.803 141 P CB 0.306 31.988 31.700 -0.031 0.000 0.782 142 G N -1.201 107.585 108.800 -0.023 0.000 2.559 142 G HA2 0.281 4.238 3.960 -0.004 0.000 0.216 142 G HA3 0.281 4.238 3.960 -0.004 0.000 0.216 142 G C 0.612 175.501 174.900 -0.018 0.000 1.126 142 G CA 0.514 45.601 45.100 -0.022 0.000 0.778 142 G HN 0.598 nan 8.290 nan 0.000 0.543 143 G N -2.269 106.526 108.800 -0.009 0.000 2.697 143 G HA2 0.543 4.500 3.960 -0.004 0.000 0.684 143 G HA3 0.543 4.500 3.960 -0.004 0.000 0.684 143 G C 0.199 175.118 174.900 0.031 0.000 1.274 143 G CA -0.015 45.086 45.100 0.000 0.000 0.806 143 G HN 2.073 nan 8.290 nan 0.000 0.644 144 G N -1.256 107.586 108.800 0.070 0.000 2.685 144 G HA2 0.295 4.253 3.960 -0.004 0.000 0.387 144 G HA3 0.295 4.253 3.960 -0.004 0.000 0.387 144 G C 0.181 175.177 174.900 0.161 0.000 1.324 144 G CA 0.451 45.638 45.100 0.145 0.000 0.878 144 G HN 2.468 nan 8.290 nan 0.000 0.527 145 c N 1.728 120.486 118.600 0.265 0.000 2.321 145 c HA 0.639 5.207 4.570 -0.004 0.000 0.323 145 c C 0.336 174.624 174.090 0.329 0.000 1.191 145 c CA -1.317 55.172 56.329 0.267 0.000 1.455 145 c CB -0.759 41.948 42.510 0.329 0.000 2.083 145 c HN 0.702 nan 8.230 nan 0.000 0.442 146 N N 3.696 122.500 118.700 0.173 0.000 2.453 146 N HA 0.138 4.876 4.740 -0.004 0.000 0.253 146 N C -0.098 175.517 175.510 0.174 0.000 1.252 146 N CA 0.363 53.472 53.050 0.100 0.000 0.917 146 N CB 0.873 39.332 38.487 -0.047 0.000 1.117 146 N HN 0.780 nan 8.380 nan 0.000 0.442 147 D N -0.548 119.852 120.400 0.000 0.000 2.344 147 D HA 0.115 4.752 4.640 -0.004 0.000 0.244 147 D C 0.541 176.774 176.300 -0.112 0.000 1.134 147 D CA -0.509 53.432 54.000 -0.098 0.000 0.930 147 D CB 0.941 41.620 40.800 -0.203 0.000 1.175 147 D HN 0.407 nan 8.370 nan 0.000 0.437 148 A N 1.458 124.188 122.820 -0.150 0.000 2.015 148 A HA -0.146 4.171 4.320 -0.004 0.000 0.219 148 A C 2.358 179.855 177.584 -0.144 0.000 1.163 148 A CA 1.304 53.114 52.037 -0.379 0.000 0.646 148 A CB -0.986 17.467 19.000 -0.912 0.000 0.806 148 A HN 0.788 nan 8.150 nan 0.000 0.448 149 c N -1.099 117.512 118.600 0.018 0.000 2.453 149 c HA -0.084 4.483 4.570 -0.004 0.000 0.277 149 c C 2.848 176.966 174.090 0.048 0.000 1.262 149 c CA 2.028 58.440 56.329 0.139 0.000 1.718 149 c CB -1.447 41.136 42.510 0.121 0.000 2.031 149 c HN 0.569 nan 8.230 nan 0.000 0.480 150 T N 0.672 115.205 114.554 -0.034 0.000 2.720 150 T HA -0.146 4.201 4.350 -0.004 0.000 0.268 150 T C 1.759 176.378 174.700 -0.135 0.000 1.037 150 T CA 2.071 64.127 62.100 -0.073 0.000 1.144 150 T CB -0.276 68.539 68.868 -0.089 0.000 0.864 150 T HN 0.480 nan 8.240 nan 0.000 0.444 151 V N -0.189 119.576 119.914 -0.249 0.000 2.407 151 V HA 0.030 4.148 4.120 -0.004 0.000 0.245 151 V C 1.719 177.493 176.094 -0.535 0.000 1.041 151 V CA 1.472 63.464 62.300 -0.513 0.000 1.040 151 V CB -0.452 30.838 31.823 -0.888 0.000 0.671 151 V HN 0.426 nan 8.190 nan 0.000 0.455 152 F N -1.521 118.425 119.950 -0.007 0.000 2.727 152 F HA 0.317 4.842 4.527 -0.004 0.000 0.302 152 F C 1.090 176.975 175.800 0.142 0.000 1.107 152 F CA -0.474 57.591 58.000 0.108 0.000 1.277 152 F CB 0.090 39.242 39.000 0.252 0.000 1.079 152 F HN -0.043 nan 8.300 nan 0.000 0.594 153 Q N 1.745 121.707 119.800 0.271 0.000 2.435 153 Q HA -0.185 4.153 4.340 -0.004 0.000 0.312 153 Q C 0.184 176.293 176.000 0.183 0.000 1.333 153 Q CA 1.183 57.094 55.803 0.180 0.000 0.883 153 Q CB -2.318 26.482 28.738 0.103 0.000 1.170 153 Q HN 0.522 nan 8.270 nan 0.000 0.443 154 T N -4.813 109.882 114.554 0.235 0.000 2.943 154 T HA 0.524 4.872 4.350 -0.004 0.000 0.284 154 T C 1.321 176.058 174.700 0.062 0.000 1.015 154 T CA -0.144 62.019 62.100 0.104 0.000 1.042 154 T CB 1.758 70.614 68.868 -0.020 0.000 1.055 154 T HN 0.035 nan 8.240 nan 0.000 0.500 155 S N 0.358 116.065 115.700 0.012 0.000 2.399 155 S HA -0.108 4.359 4.470 -0.004 0.000 0.231 155 S C 1.833 176.432 174.600 -0.002 0.000 1.022 155 S CA 1.315 59.523 58.200 0.012 0.000 0.983 155 S CB -0.462 62.738 63.200 0.000 0.000 0.803 155 S HN 0.885 nan 8.310 nan 0.000 0.480 156 E N 0.768 120.913 120.200 -0.091 0.000 2.047 156 E HA -0.095 4.252 4.350 -0.004 0.000 0.191 156 E C 1.563 178.139 176.600 -0.041 0.000 0.987 156 E CA 1.378 57.692 56.400 -0.143 0.000 0.799 156 E CB -0.331 29.171 29.700 -0.330 0.000 0.752 156 E HN 0.581 nan 8.360 nan 0.000 0.449 157 Y N -0.745 119.613 120.300 0.096 0.000 2.314 157 Y HA -0.054 4.494 4.550 -0.004 0.000 0.293 157 Y C 2.449 178.420 175.900 0.118 0.000 1.129 157 Y CA 0.662 58.839 58.100 0.128 0.000 1.201 157 Y CB -0.548 38.011 38.460 0.165 0.000 0.999 157 Y HN 0.191 nan 8.280 nan 0.000 0.541 158 c N -2.534 116.207 118.600 0.236 0.000 2.594 158 c HA 0.193 4.761 4.570 -0.004 0.000 0.265 158 c C 1.587 175.744 174.090 0.112 0.000 1.351 158 c CA -0.329 56.089 56.329 0.150 0.000 1.744 158 c CB -1.393 41.185 42.510 0.113 0.000 1.890 158 c HN 0.725 nan 8.230 nan 0.000 0.551 159 c N 2.259 120.929 118.600 0.117 0.000 4.454 159 c HA -0.207 4.361 4.570 -0.004 0.000 0.298 159 c C 2.182 176.310 174.090 0.063 0.000 1.384 159 c CA 1.155 57.545 56.329 0.102 0.000 2.002 159 c CB -2.757 39.829 42.510 0.127 0.000 1.249 159 c HN 0.832 nan 8.230 nan 0.000 0.783 160 T N -2.350 112.235 114.554 0.052 0.000 2.867 160 T HA -0.145 4.202 4.350 -0.004 0.000 0.268 160 T C 1.484 176.201 174.700 0.028 0.000 1.057 160 T CA 2.402 64.524 62.100 0.037 0.000 1.136 160 T CB -0.447 68.441 68.868 0.034 0.000 0.874 160 T HN 1.194 nan 8.240 nan 0.000 0.466 161 T N -2.540 112.031 114.554 0.028 0.000 3.100 161 T HA 0.437 4.785 4.350 -0.004 0.000 0.253 161 T C 1.952 176.666 174.700 0.024 0.000 1.118 161 T CA 0.673 62.785 62.100 0.021 0.000 1.058 161 T CB -0.549 68.329 68.868 0.017 0.000 0.953 161 T HN 0.976 nan 8.240 nan 0.000 0.515 162 G N 1.303 110.123 108.800 0.032 0.000 2.189 162 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.267 162 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.267 162 G C -0.050 174.877 174.900 0.043 0.000 0.975 162 G CA 0.388 45.509 45.100 0.034 0.000 0.644 162 G HN 0.658 nan 8.290 nan 0.000 0.537 163 K N 0.397 120.824 120.400 0.043 0.000 2.394 163 K HA 0.641 4.959 4.320 -0.004 0.000 0.260 163 K C 0.080 176.715 176.600 0.058 0.000 0.967 163 K CA -0.101 56.214 56.287 0.047 0.000 0.855 163 K CB 1.512 34.029 32.500 0.029 0.000 1.101 163 K HN 0.833 nan 8.250 nan 0.000 0.433 164 c N -0.713 117.942 118.600 0.091 0.000 3.303 164 c HA 0.870 5.437 4.570 -0.004 0.000 0.340 164 c C -0.066 174.118 174.090 0.156 0.000 1.274 164 c CA -0.864 55.527 56.329 0.104 0.000 1.234 164 c CB 0.701 43.300 42.510 0.148 0.000 1.532 164 c HN 0.868 nan 8.230 nan 0.000 0.483 165 G N 0.486 109.323 108.800 0.062 0.000 2.816 165 G HA2 0.920 4.878 3.960 -0.004 0.000 0.288 165 G HA3 0.920 4.878 3.960 -0.004 0.000 0.288 165 G C -3.125 171.547 174.900 -0.381 0.000 1.334 165 G CA -1.389 43.707 45.100 -0.006 0.000 0.978 165 G HN 0.785 nan 8.290 nan 0.000 0.493 166 P HA 0.296 nan 4.420 nan 0.000 0.272 166 P C -0.103 177.016 177.300 -0.302 0.000 1.230 166 P CA 0.069 62.702 63.100 -0.778 0.000 0.788 166 P CB 1.171 32.629 31.700 -0.404 0.000 0.949 167 T N -3.456 110.998 114.554 -0.166 0.000 2.887 167 T HA 0.294 4.642 4.350 -0.004 0.000 0.292 167 T C 1.052 175.761 174.700 0.015 0.000 1.087 167 T CA -0.564 61.539 62.100 0.006 0.000 1.009 167 T CB 1.638 70.662 68.868 0.260 0.000 1.203 167 T HN 0.272 nan 8.240 nan 0.000 0.518 168 E N -0.218 119.949 120.200 -0.054 0.000 2.086 168 E HA -0.195 4.153 4.350 -0.004 0.000 0.200 168 E C 1.204 177.782 176.600 -0.036 0.000 1.012 168 E CA 2.005 58.325 56.400 -0.133 0.000 0.812 168 E CB -0.468 29.038 29.700 -0.322 0.000 0.743 168 E HN 0.719 nan 8.360 nan 0.000 0.453 169 Y N 0.175 120.553 120.300 0.130 0.000 2.200 169 Y HA -0.146 4.402 4.550 -0.004 0.000 0.290 169 Y C 2.834 178.956 175.900 0.370 0.000 1.137 169 Y CA 1.307 59.519 58.100 0.187 0.000 1.163 169 Y CB -0.969 37.540 38.460 0.080 0.000 0.988 169 Y HN 0.193 nan 8.280 nan 0.000 0.518 170 S N 0.407 116.367 115.700 0.433 0.000 2.382 170 S HA -0.200 4.268 4.470 -0.004 0.000 0.228 170 S C 1.996 176.799 174.600 0.339 0.000 1.027 170 S CA 1.056 59.503 58.200 0.411 0.000 0.991 170 S CB -0.465 62.862 63.200 0.212 0.000 0.823 170 S HN 0.416 nan 8.310 nan 0.000 0.469 171 R N -0.157 120.465 120.500 0.203 0.000 2.152 171 R HA -0.005 4.333 4.340 -0.004 0.000 0.232 171 R C 2.114 178.491 176.300 0.129 0.000 1.117 171 R CA 1.521 57.702 56.100 0.134 0.000 0.981 171 R CB -0.554 29.788 30.300 0.069 0.000 0.870 171 R HN 0.630 nan 8.270 nan 0.000 0.451 172 F N 0.567 120.544 119.950 0.045 0.000 2.113 172 F HA -0.142 4.383 4.527 -0.004 0.000 0.297 172 F C 1.594 177.326 175.800 -0.113 0.000 1.103 172 F CA 1.265 59.220 58.000 -0.075 0.000 1.248 172 F CB -0.380 38.522 39.000 -0.163 0.000 0.999 172 F HN -0.183 nan 8.300 nan 0.000 0.475 173 F N 0.945 120.762 119.950 -0.221 0.000 2.134 173 F HA -0.118 4.406 4.527 -0.004 0.000 0.299 173 F C 2.433 178.100 175.800 -0.222 0.000 1.097 173 F CA 1.826 59.643 58.000 -0.305 0.000 1.264 173 F CB -0.826 38.202 39.000 0.047 0.000 1.001 173 F HN -0.070 nan 8.300 nan 0.000 0.479 174 K N 0.605 121.057 120.400 0.087 0.000 2.148 174 K HA -0.135 4.183 4.320 -0.004 0.000 0.204 174 K C 2.164 178.741 176.600 -0.038 0.000 1.050 174 K CA 1.084 57.402 56.287 0.052 0.000 0.942 174 K CB -0.231 32.333 32.500 0.107 0.000 0.724 174 K HN 0.078 nan 8.250 nan 0.000 0.446 175 R N -0.271 120.169 120.500 -0.100 0.000 2.066 175 R HA -0.030 4.308 4.340 -0.004 0.000 0.232 175 R C 1.905 178.106 176.300 -0.165 0.000 1.131 175 R CA 1.255 57.289 56.100 -0.110 0.000 0.955 175 R CB -0.212 30.027 30.300 -0.102 0.000 0.851 175 R HN 0.153 nan 8.270 nan 0.000 0.432 176 L N -0.130 120.897 121.223 -0.327 0.000 2.093 176 L HA -0.071 4.267 4.340 -0.004 0.000 0.208 176 L C 0.512 177.280 176.870 -0.169 0.000 1.085 176 L CA 0.980 55.632 54.840 -0.313 0.000 0.755 176 L CB -0.116 41.595 42.059 -0.581 0.000 0.904 176 L HN 0.349 nan 8.230 nan 0.000 0.435 177 c N -0.081 118.447 118.600 -0.120 0.000 3.164 177 c HA 0.264 4.831 4.570 -0.004 0.000 0.250 177 c C -1.115 172.984 174.090 0.016 0.000 1.151 177 c CA -0.781 55.541 56.329 -0.012 0.000 1.449 177 c CB 0.891 43.437 42.510 0.060 0.000 1.825 177 c HN 0.134 nan 8.230 nan 0.000 0.478 178 P HA -0.109 nan 4.420 nan 0.000 0.222 178 P C 0.743 178.041 177.300 -0.003 0.000 1.147 178 P CA 1.448 64.548 63.100 -0.000 0.000 0.790 178 P CB 0.242 31.938 31.700 -0.006 0.000 0.780 179 D N -1.171 119.241 120.400 0.020 0.000 2.395 179 D HA 0.284 4.922 4.640 -0.004 0.000 0.226 179 D C -0.158 176.172 176.300 0.051 0.000 1.146 179 D CA -0.275 53.737 54.000 0.020 0.000 0.830 179 D CB -0.323 40.501 40.800 0.039 0.000 0.958 179 D HN -0.023 nan 8.370 nan 0.000 0.501 180 A N -0.422 122.436 122.820 0.063 0.000 2.454 180 A HA 0.576 4.894 4.320 -0.004 0.000 0.302 180 A C -0.873 176.760 177.584 0.081 0.000 1.079 180 A CA -0.704 51.412 52.037 0.132 0.000 0.731 180 A CB 0.617 19.745 19.000 0.213 0.000 1.299 180 A HN 0.069 nan 8.150 nan 0.000 0.413 181 F N 1.614 121.596 119.950 0.053 0.000 2.543 181 F HA 0.165 4.689 4.527 -0.004 0.000 0.375 181 F C 1.845 177.671 175.800 0.044 0.000 1.075 181 F CA 1.266 59.276 58.000 0.017 0.000 1.225 181 F CB 1.043 40.024 39.000 -0.031 0.000 1.099 181 F HN 0.623 nan 8.300 nan 0.000 0.561 182 S N 2.955 118.799 115.700 0.241 0.000 2.503 182 S HA 0.164 4.632 4.470 -0.004 0.000 0.215 182 S C -0.386 174.426 174.600 0.353 0.000 1.003 182 S CA 0.116 58.486 58.200 0.284 0.000 0.910 182 S CB -0.251 63.163 63.200 0.356 0.000 0.790 182 S HN 0.628 nan 8.310 nan 0.000 0.514 183 Y N -3.213 117.179 120.300 0.153 0.000 2.713 183 Y HA 0.643 5.191 4.550 -0.004 0.000 0.335 183 Y C 0.487 176.488 175.900 0.168 0.000 1.222 183 Y CA -1.572 56.609 58.100 0.136 0.000 1.061 183 Y CB 0.563 39.115 38.460 0.154 0.000 1.314 183 Y HN -0.261 nan 8.280 nan 0.000 0.453 184 V N 1.002 120.963 119.914 0.078 0.000 2.332 184 V HA -0.226 3.892 4.120 -0.004 0.000 0.248 184 V C 1.341 177.345 176.094 -0.150 0.000 1.055 184 V CA 2.154 64.437 62.300 -0.029 0.000 1.038 184 V CB -0.561 31.283 31.823 0.035 0.000 0.651 184 V HN 0.709 nan 8.190 nan 0.000 0.450 185 L N -0.007 120.995 121.223 -0.369 0.000 2.728 185 L HA 0.321 4.658 4.340 -0.004 0.000 0.235 185 L C 0.439 176.905 176.870 -0.673 0.000 1.197 185 L CA -0.162 54.470 54.840 -0.347 0.000 0.992 185 L CB -0.838 41.200 42.059 -0.035 0.000 1.263 185 L HN 0.225 nan 8.230 nan 0.000 0.484 186 D N 1.214 120.987 120.400 -1.044 0.000 2.449 186 D HA -0.092 4.545 4.640 -0.004 0.000 0.236 186 D C 0.501 176.627 176.300 -0.290 0.000 1.149 186 D CA 0.113 53.684 54.000 -0.716 0.000 0.878 186 D CB 0.813 41.348 40.800 -0.442 0.000 1.198 186 D HN -0.018 nan 8.370 nan 0.000 0.446 187 K N 3.661 123.957 120.400 -0.172 0.000 2.437 187 K HA 0.053 4.370 4.320 -0.004 0.000 0.277 187 K C -2.186 174.238 176.600 -0.293 0.000 1.073 187 K CA -0.993 55.209 56.287 -0.141 0.000 1.105 187 K CB 0.203 32.658 32.500 -0.075 0.000 0.881 187 K HN 0.222 nan 8.250 nan 0.000 0.475 188 P HA -0.041 nan 4.420 nan 0.000 0.265 188 P C -0.376 176.726 177.300 -0.330 0.000 1.193 188 P CA 0.132 63.043 63.100 -0.314 0.000 0.765 188 P CB 0.650 32.393 31.700 0.070 0.000 0.823 189 T N -1.723 112.521 114.554 -0.516 0.000 3.248 189 T HA 0.152 4.499 4.350 -0.004 0.000 0.271 189 T C 0.298 175.010 174.700 0.020 0.000 1.005 189 T CA -0.406 61.566 62.100 -0.213 0.000 0.902 189 T CB -0.851 67.867 68.868 -0.249 0.000 1.102 189 T HN 0.164 nan 8.240 nan 0.000 0.548 190 T N 2.389 117.029 114.554 0.143 0.000 2.884 190 T HA 0.439 4.786 4.350 -0.004 0.000 0.298 190 T C 0.073 174.872 174.700 0.164 0.000 0.998 190 T CA -0.315 61.932 62.100 0.246 0.000 1.124 190 T CB 1.261 70.324 68.868 0.325 0.000 0.931 190 T HN 0.173 nan 8.240 nan 0.000 0.531 191 V N 3.914 123.907 119.914 0.131 0.000 2.398 191 V HA 0.310 4.428 4.120 -0.004 0.000 0.286 191 V C 0.522 176.637 176.094 0.034 0.000 1.026 191 V CA -0.789 61.547 62.300 0.060 0.000 0.868 191 V CB 1.770 33.590 31.823 -0.006 0.000 0.982 191 V HN 0.962 nan 8.190 nan 0.000 0.443 192 T N 4.458 119.008 114.554 -0.007 0.000 2.729 192 T HA 0.349 4.697 4.350 -0.004 0.000 0.296 192 T C -0.115 174.488 174.700 -0.162 0.000 0.928 192 T CA -0.133 61.862 62.100 -0.175 0.000 1.045 192 T CB 0.285 69.094 68.868 -0.099 0.000 0.902 192 T HN 0.728 nan 8.240 nan 0.000 0.500 193 c N 5.120 123.598 118.600 -0.203 0.000 2.486 193 c HA 0.574 5.142 4.570 -0.004 0.000 0.348 193 c C -2.179 171.828 174.090 -0.138 0.000 1.203 193 c CA -1.918 54.337 56.329 -0.123 0.000 1.911 193 c CB 1.267 43.756 42.510 -0.034 0.000 2.340 193 c HN 0.589 nan 8.230 nan 0.000 0.511 194 P HA 0.120 nan 4.420 nan 0.000 0.265 194 P C 0.088 177.343 177.300 -0.075 0.000 1.187 194 P CA 0.701 63.746 63.100 -0.091 0.000 0.766 194 P CB 0.237 31.880 31.700 -0.094 0.000 0.820 195 G N 1.783 110.554 108.800 -0.049 0.000 2.391 195 G HA2 0.157 4.114 3.960 -0.004 0.000 0.234 195 G HA3 0.157 4.114 3.960 -0.004 0.000 0.234 195 G C 0.243 175.131 174.900 -0.020 0.000 1.284 195 G CA 0.049 45.141 45.100 -0.014 0.000 0.873 195 G HN 0.564 nan 8.290 nan 0.000 0.549 196 S N -0.119 115.587 115.700 0.010 0.000 3.672 196 S HA -0.194 4.273 4.470 -0.004 0.000 0.319 196 S C 1.070 175.613 174.600 -0.096 0.000 1.151 196 S CA 0.742 58.934 58.200 -0.014 0.000 0.911 196 S CB -1.662 61.525 63.200 -0.021 0.000 0.939 196 S HN 0.943 nan 8.310 nan 0.000 0.524 197 S N 2.085 117.694 115.700 -0.153 0.000 2.589 197 S HA 0.368 4.835 4.470 -0.004 0.000 0.265 197 S C 0.672 174.897 174.600 -0.625 0.000 1.342 197 S CA -0.467 57.486 58.200 -0.412 0.000 1.005 197 S CB 0.372 63.233 63.200 -0.564 0.000 0.909 197 S HN 0.504 nan 8.310 nan 0.000 0.555 198 N N -0.169 118.052 118.700 -0.798 0.000 2.432 198 N HA 0.607 5.344 4.740 -0.004 0.000 0.292 198 N C -1.440 173.376 175.510 -1.156 0.000 1.193 198 N CA -0.315 52.256 53.050 -0.797 0.000 0.878 198 N CB 1.002 39.246 38.487 -0.405 0.000 1.252 198 N HN 0.517 nan 8.380 nan 0.000 0.520 199 Y N -0.846 119.134 120.300 -0.533 0.000 2.625 199 Y HA 0.457 5.005 4.550 -0.003 0.000 0.338 199 Y C -0.148 175.602 175.900 -0.250 0.000 1.123 199 Y CA -0.998 56.848 58.100 -0.423 0.000 1.046 199 Y CB 1.903 40.010 38.460 -0.588 0.000 1.299 199 Y HN 0.252 nan 8.280 nan 0.000 0.464 200 R N 1.130 121.686 120.500 0.094 0.000 2.513 200 R HA 0.784 5.122 4.340 -0.004 0.000 0.301 200 R C -2.263 174.111 176.300 0.124 0.000 0.968 200 R CA -0.666 55.472 56.100 0.062 0.000 0.872 200 R CB 1.590 31.894 30.300 0.005 0.000 1.177 200 R HN 0.576 nan 8.270 nan 0.000 0.444 201 V N 3.840 123.747 119.914 -0.010 0.000 2.350 201 V HA 0.336 4.454 4.120 -0.004 0.000 0.276 201 V C -0.279 175.602 176.094 -0.356 0.000 1.028 201 V CA -0.419 61.766 62.300 -0.192 0.000 0.860 201 V CB 1.652 33.245 31.823 -0.384 0.000 0.990 201 V HN 0.788 nan 8.190 nan 0.000 0.453 202 T N 6.088 120.477 114.554 -0.274 0.000 2.772 202 T HA 0.571 4.919 4.350 -0.004 0.000 0.288 202 T C -0.423 174.142 174.700 -0.225 0.000 0.994 202 T CA -0.167 61.796 62.100 -0.228 0.000 0.951 202 T CB 0.312 69.144 68.868 -0.059 0.000 0.933 202 T HN 0.251 nan 8.240 nan 0.000 0.447 203 F N 1.035 121.002 119.950 0.028 0.000 2.399 203 F HA 0.309 4.834 4.527 -0.004 0.000 0.342 203 F C 1.330 177.126 175.800 -0.006 0.000 1.106 203 F CA -1.322 56.687 58.000 0.015 0.000 1.196 203 F CB 0.014 39.010 39.000 -0.005 0.000 1.163 203 F HN 0.659 nan 8.300 nan 0.000 0.547 204 c N 3.270 122.001 118.600 0.218 0.000 3.896 204 c HA -0.137 4.431 4.570 -0.004 0.000 0.300 204 c C -0.800 173.344 174.090 0.091 0.000 1.322 204 c CA -0.551 55.856 56.329 0.129 0.000 2.130 204 c CB -2.323 40.210 42.510 0.038 0.000 1.363 204 c HN 0.694 nan 8.230 nan 0.000 0.642 205 P HA -0.064 nan 4.420 nan 0.000 0.223 205 P C 0.792 178.129 177.300 0.062 0.000 1.151 205 P CA 1.846 64.987 63.100 0.067 0.000 0.787 205 P CB -0.238 31.505 31.700 0.073 0.000 0.788 206 T N -1.541 113.058 114.554 0.075 0.000 3.176 206 T HA 0.649 4.996 4.350 -0.004 0.000 0.301 206 T C 0.152 174.882 174.700 0.050 0.000 1.115 206 T CA -0.469 61.668 62.100 0.062 0.000 1.027 206 T CB -0.198 68.711 68.868 0.070 0.000 1.063 206 T HN 0.203 nan 8.240 nan 0.000 0.669 207 A N 0.000 122.842 122.820 0.037 0.000 2.254 207 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 207 A CA 0.000 52.053 52.037 0.027 0.000 0.836 207 A CB 0.000 19.012 19.000 0.021 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486