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 1tiy_1_B DATA FIRST_RESID 2 DATA SEQUENCE NHETFLKRAV TLACEGVNAG IGGPFGAVIV KDGAIIAEGQ NNVTTSNDPT DATA SEQUENCE AHAEVTAIRK ACKVLGAYQL DDCILYTSCE PCPXCLGAIY WARPKAVFYA DATA SEQUENCE AEHTDAAEAG FDDSFIYKEI DKPAEERTIP FYQVTLTEHL SPFQAWRNF 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.267 175.510 -0.404 0.000 1.280 2 N CA 0.000 52.778 53.050 -0.453 0.000 0.885 2 N CB 0.000 38.306 38.487 -0.302 0.000 1.341 3 H N 0.537 119.500 119.070 -0.178 0.000 2.325 3 H HA -0.207 4.349 4.556 -0.000 0.000 0.293 3 H C 0.337 175.575 175.328 -0.150 0.000 1.106 3 H CA 2.132 58.123 56.048 -0.095 0.000 1.247 3 H CB 0.378 30.077 29.762 -0.105 0.000 1.359 3 H HN 0.609 nan 8.280 nan 0.000 0.488 4 E N -0.403 119.798 120.200 0.002 0.000 2.077 4 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 4 E C 2.533 179.066 176.600 -0.112 0.000 0.989 4 E CA 1.729 58.114 56.400 -0.025 0.000 0.800 4 E CB -0.350 29.336 29.700 -0.024 0.000 0.746 4 E HN 0.617 nan 8.360 nan 0.000 0.452 5 T N -1.412 112.995 114.554 -0.246 0.000 2.867 5 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 5 T C 1.681 176.214 174.700 -0.278 0.000 1.057 5 T CA 0.823 62.752 62.100 -0.285 0.000 1.136 5 T CB -0.421 68.213 68.868 -0.390 0.000 0.874 5 T HN -0.025 nan 8.240 nan 0.000 0.466 6 F N 0.987 120.722 119.950 -0.358 0.000 2.146 6 F HA 0.242 4.769 4.527 -0.000 0.000 0.298 6 F C 2.167 177.734 175.800 -0.387 0.000 1.096 6 F CA -0.170 57.491 58.000 -0.565 0.000 1.275 6 F CB -1.101 37.080 39.000 -1.365 0.000 1.008 6 F HN 0.136 nan 8.300 nan 0.000 0.480 7 L N 0.389 121.574 121.223 -0.063 0.000 2.056 7 L HA -0.142 4.197 4.340 -0.000 0.000 0.207 7 L C 2.225 179.147 176.870 0.086 0.000 1.078 7 L CA 1.786 56.717 54.840 0.151 0.000 0.749 7 L CB -0.780 41.418 42.059 0.232 0.000 0.901 7 L HN -0.009 nan 8.230 nan 0.000 0.433 8 K N -0.948 119.466 120.400 0.023 0.000 2.103 8 K HA -0.242 4.077 4.320 -0.000 0.000 0.207 8 K C 2.271 178.882 176.600 0.017 0.000 1.048 8 K CA 1.409 57.703 56.287 0.011 0.000 0.930 8 K CB -0.121 32.363 32.500 -0.026 0.000 0.716 8 K HN 0.117 nan 8.250 nan 0.000 0.444 9 R N 1.196 121.704 120.500 0.013 0.000 2.081 9 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 9 R C 1.867 178.199 176.300 0.053 0.000 1.131 9 R CA 1.798 57.916 56.100 0.030 0.000 0.960 9 R CB -0.738 29.590 30.300 0.046 0.000 0.856 9 R HN 0.169 nan 8.270 nan 0.000 0.436 10 A N -0.149 122.719 122.820 0.081 0.000 1.902 10 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 10 A C 2.319 179.955 177.584 0.087 0.000 1.181 10 A CA 1.787 53.887 52.037 0.105 0.000 0.623 10 A CB -0.676 18.422 19.000 0.162 0.000 0.818 10 A HN 0.191 nan 8.150 nan 0.000 0.443 11 V N -0.440 119.518 119.914 0.075 0.000 2.427 11 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 11 V C 2.644 178.753 176.094 0.025 0.000 1.051 11 V CA 2.326 64.656 62.300 0.049 0.000 1.048 11 V CB -1.124 30.726 31.823 0.045 0.000 0.666 11 V HN 0.591 nan 8.190 nan 0.000 0.456 12 T N 0.107 114.676 114.554 0.025 0.000 2.867 12 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 12 T C 1.846 176.556 174.700 0.016 0.000 1.057 12 T CA 1.141 63.249 62.100 0.014 0.000 1.136 12 T CB -0.166 68.709 68.868 0.011 0.000 0.874 12 T HN 0.283 nan 8.240 nan 0.000 0.466 13 L N 0.520 121.760 121.223 0.029 0.000 2.109 13 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 13 L C 2.942 179.828 176.870 0.026 0.000 1.086 13 L CA 0.805 55.664 54.840 0.033 0.000 0.760 13 L CB -0.506 41.583 42.059 0.050 0.000 0.910 13 L HN 0.227 nan 8.230 nan 0.000 0.437 14 A N -0.811 122.022 122.820 0.022 0.000 1.940 14 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 14 A C 2.363 179.921 177.584 -0.043 0.000 1.176 14 A CA 1.963 53.992 52.037 -0.012 0.000 0.631 14 A CB -1.071 17.910 19.000 -0.033 0.000 0.814 14 A HN 0.536 nan 8.150 nan 0.000 0.446 15 C N -0.922 118.361 119.300 -0.028 0.000 2.489 15 C HA -0.030 4.430 4.460 -0.000 0.000 0.279 15 C C 2.591 177.572 174.990 -0.014 0.000 1.266 15 C CA 0.907 59.908 59.018 -0.029 0.000 1.707 15 C CB -1.305 26.424 27.740 -0.018 0.000 2.059 15 C HN 0.695 nan 8.230 nan 0.000 0.481 16 E N 0.741 120.939 120.200 -0.002 0.000 2.147 16 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 16 E C 2.267 178.871 176.600 0.007 0.000 1.005 16 E CA 1.461 57.864 56.400 0.004 0.000 0.810 16 E CB -0.428 29.278 29.700 0.010 0.000 0.736 16 E HN 0.753 nan 8.360 nan 0.000 0.460 17 G N 1.140 109.944 108.800 0.007 0.000 2.480 17 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 17 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 17 G C 1.756 176.661 174.900 0.008 0.000 1.200 17 G CA 1.154 46.263 45.100 0.013 0.000 0.782 17 G HN 0.147 nan 8.290 nan 0.000 0.554 18 V N 1.585 121.493 119.914 -0.009 0.000 2.233 18 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 18 V C 2.541 178.640 176.094 0.007 0.000 1.050 18 V CA 2.343 64.640 62.300 -0.005 0.000 1.010 18 V CB -1.033 30.775 31.823 -0.026 0.000 0.637 18 V HN 0.493 nan 8.190 nan 0.000 0.444 19 N N 0.767 119.469 118.700 0.003 0.000 2.021 19 N HA -0.228 4.512 4.740 -0.000 0.000 0.198 19 N C 1.722 177.239 175.510 0.011 0.000 1.041 19 N CA 1.411 54.465 53.050 0.006 0.000 0.862 19 N CB -0.404 38.085 38.487 0.003 0.000 1.048 19 N HN 0.495 nan 8.380 nan 0.000 0.427 20 A N 0.575 123.402 122.820 0.012 0.000 2.259 20 A HA 0.161 4.481 4.320 -0.000 0.000 0.212 20 A C 1.639 179.233 177.584 0.017 0.000 1.178 20 A CA 0.980 53.025 52.037 0.014 0.000 0.734 20 A CB -0.875 18.134 19.000 0.015 0.000 0.774 20 A HN 0.496 nan 8.150 nan 0.000 0.481 21 G N -0.102 108.710 108.800 0.020 0.000 2.203 21 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 21 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 21 G C 0.736 175.653 174.900 0.028 0.000 1.012 21 G CA 0.667 45.782 45.100 0.025 0.000 0.749 21 G HN 1.394 nan 8.290 nan 0.000 0.512 22 I N -2.668 117.918 120.570 0.027 0.000 3.578 22 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 22 I C 1.016 177.156 176.117 0.037 0.000 1.280 22 I CA 0.651 61.968 61.300 0.029 0.000 1.347 22 I CB 0.177 38.193 38.000 0.027 0.000 1.051 22 I HN 0.845 nan 8.210 nan 0.000 0.460 23 G N 0.230 109.057 108.800 0.045 0.000 2.345 23 G HA2 0.316 4.276 3.960 -0.000 0.000 0.285 23 G HA3 0.316 4.276 3.960 -0.000 0.000 0.285 23 G C -0.420 174.526 174.900 0.076 0.000 1.297 23 G CA -0.456 44.682 45.100 0.064 0.000 0.875 23 G HN 0.368 nan 8.290 nan 0.000 0.506 24 G N -0.305 108.564 108.800 0.116 0.000 2.667 24 G HA2 0.536 4.496 3.960 -0.000 0.000 0.250 24 G HA3 0.536 4.496 3.960 -0.000 0.000 0.250 24 G C -1.583 173.269 174.900 -0.079 0.000 1.212 24 G CA -0.412 44.743 45.100 0.092 0.000 0.874 24 G HN 0.554 nan 8.290 nan 0.000 0.561 25 P HA 0.182 nan 4.420 nan 0.000 0.231 25 P C -1.256 175.451 177.300 -0.988 0.000 1.756 25 P CA 0.264 62.990 63.100 -0.623 0.000 0.990 25 P CB -0.633 30.666 31.700 -0.668 0.000 1.973 26 F N 0.303 120.206 119.950 -0.079 0.000 2.588 26 F HA 0.607 5.134 4.527 -0.000 0.000 0.318 26 F C 0.537 176.344 175.800 0.012 0.000 1.155 26 F CA -0.578 57.403 58.000 -0.032 0.000 0.967 26 F CB 2.295 41.280 39.000 -0.024 0.000 1.236 26 F HN 0.034 nan 8.300 nan 0.000 0.455 27 G N 0.913 109.839 108.800 0.209 0.000 2.612 27 G HA2 0.875 4.835 3.960 -0.000 0.000 0.298 27 G HA3 0.875 4.835 3.960 -0.000 0.000 0.298 27 G C -2.001 172.994 174.900 0.158 0.000 1.336 27 G CA -0.952 44.238 45.100 0.149 0.000 0.953 27 G HN 0.940 nan 8.290 nan 0.000 0.482 28 A N -0.317 122.583 122.820 0.133 0.000 2.574 28 A HA 0.891 5.210 4.320 -0.000 0.000 0.297 28 A C -0.763 176.890 177.584 0.116 0.000 1.062 28 A CA -0.178 51.942 52.037 0.139 0.000 0.686 28 A CB 1.699 20.775 19.000 0.128 0.000 1.285 28 A HN 2.266 nan 8.150 nan 0.000 0.403 29 V N -0.800 119.196 119.914 0.137 0.000 3.007 29 V HA 0.888 5.008 4.120 -0.000 0.000 0.311 29 V C -0.928 175.229 176.094 0.105 0.000 1.120 29 V CA -0.808 61.547 62.300 0.091 0.000 0.980 29 V CB 1.702 33.555 31.823 0.049 0.000 1.033 29 V HN 0.802 nan 8.190 nan 0.000 0.429 30 I N 3.667 124.257 120.570 0.034 0.000 2.465 30 I HA 0.713 4.883 4.170 -0.000 0.000 0.291 30 I C -0.453 175.621 176.117 -0.071 0.000 1.014 30 I CA -1.017 60.292 61.300 0.015 0.000 1.093 30 I CB 2.115 40.121 38.000 0.011 0.000 1.267 30 I HN 0.827 nan 8.210 nan 0.000 0.431 31 V N 3.308 123.153 119.914 -0.115 0.000 2.769 31 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 31 V C -0.895 175.135 176.094 -0.107 0.000 1.061 31 V CA -0.678 61.482 62.300 -0.234 0.000 0.931 31 V CB 1.918 33.331 31.823 -0.683 0.000 1.010 31 V HN 0.805 nan 8.190 nan 0.000 0.433 32 K N 2.402 122.758 120.400 -0.074 0.000 2.443 32 K HA 0.432 4.752 4.320 -0.000 0.000 0.252 32 K C -0.947 175.652 176.600 -0.001 0.000 0.933 32 K CA -0.311 55.962 56.287 -0.022 0.000 0.792 32 K CB 1.329 33.821 32.500 -0.015 0.000 1.185 32 K HN 0.964 nan 8.250 nan 0.000 0.425 33 D N 3.424 123.838 120.400 0.024 0.000 2.689 33 D HA -0.196 4.444 4.640 -0.000 0.000 0.237 33 D C 0.672 177.011 176.300 0.066 0.000 1.148 33 D CA 1.633 55.659 54.000 0.043 0.000 0.656 33 D CB -1.336 39.482 40.800 0.031 0.000 1.050 33 D HN 1.100 nan 8.370 nan 0.000 0.426 34 G N -1.307 107.551 108.800 0.098 0.000 2.189 34 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.267 34 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.267 34 G C 0.412 175.449 174.900 0.229 0.000 0.975 34 G CA 0.932 46.154 45.100 0.203 0.000 0.644 34 G HN 1.320 nan 8.290 nan 0.000 0.537 35 A N -0.502 122.362 122.820 0.074 0.000 2.340 35 A HA 0.790 5.110 4.320 -0.000 0.000 0.331 35 A C -0.012 177.538 177.584 -0.056 0.000 1.140 35 A CA -0.302 51.771 52.037 0.059 0.000 0.801 35 A CB 1.219 20.246 19.000 0.045 0.000 1.234 35 A HN 1.532 nan 8.150 nan 0.000 0.469 36 I N 2.923 123.478 120.570 -0.025 0.000 2.452 36 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 36 I C 0.275 176.372 176.117 -0.033 0.000 1.079 36 I CA -0.062 61.191 61.300 -0.079 0.000 1.387 36 I CB 0.160 38.160 38.000 -0.000 0.000 1.404 36 I HN 0.548 nan 8.210 nan 0.000 0.522 37 I N 7.150 127.694 120.570 -0.042 0.000 3.035 37 I HA 0.363 4.533 4.170 -0.000 0.000 0.271 37 I C 0.941 177.057 176.117 -0.001 0.000 1.190 37 I CA 0.604 61.894 61.300 -0.016 0.000 1.472 37 I CB -1.308 36.682 38.000 -0.017 0.000 1.116 37 I HN 0.742 nan 8.210 nan 0.000 0.443 38 A N 0.552 123.373 122.820 0.001 0.000 2.605 38 A HA 0.657 4.976 4.320 -0.000 0.000 0.294 38 A C -0.962 176.636 177.584 0.024 0.000 1.062 38 A CA -0.604 51.442 52.037 0.016 0.000 0.682 38 A CB 1.482 20.494 19.000 0.020 0.000 1.278 38 A HN 0.129 nan 8.150 nan 0.000 0.410 39 E N 0.038 120.258 120.200 0.033 0.000 2.266 39 E HA 0.613 4.963 4.350 -0.000 0.000 0.268 39 E C -0.247 176.383 176.600 0.050 0.000 0.879 39 E CA -0.870 55.556 56.400 0.044 0.000 0.762 39 E CB 2.565 32.289 29.700 0.041 0.000 1.199 39 E HN 0.934 nan 8.360 nan 0.000 0.422 40 G N 1.394 110.232 108.800 0.063 0.000 2.563 40 G HA2 0.574 4.534 3.960 -0.000 0.000 0.302 40 G HA3 0.574 4.534 3.960 -0.000 0.000 0.302 40 G C -1.113 173.837 174.900 0.082 0.000 1.301 40 G CA -0.338 44.803 45.100 0.068 0.000 0.965 40 G HN 0.349 nan 8.290 nan 0.000 0.480 41 Q N -0.083 119.765 119.800 0.080 0.000 2.462 41 Q HA 0.252 4.592 4.340 -0.000 0.000 0.285 41 Q C -0.933 175.122 176.000 0.092 0.000 1.035 41 Q CA -1.057 54.802 55.803 0.093 0.000 0.799 41 Q CB 2.524 31.302 28.738 0.068 0.000 1.452 41 Q HN 0.560 nan 8.270 nan 0.000 0.404 42 N N 2.343 121.117 118.700 0.124 0.000 2.416 42 N HA 0.019 4.759 4.740 -0.000 0.000 0.265 42 N C -0.877 174.663 175.510 0.050 0.000 1.195 42 N CA 0.390 53.493 53.050 0.089 0.000 0.943 42 N CB 0.428 39.027 38.487 0.187 0.000 1.115 42 N HN 0.664 nan 8.380 nan 0.000 0.481 43 N N 3.076 121.783 118.700 0.013 0.000 2.517 43 N HA -0.016 4.724 4.740 -0.000 0.000 0.285 43 N C 1.182 176.689 175.510 -0.005 0.000 1.528 43 N CA -0.246 52.813 53.050 0.014 0.000 0.892 43 N CB -0.297 38.203 38.487 0.020 0.000 1.356 43 N HN 0.254 nan 8.380 nan 0.000 0.495 44 V N -0.663 119.231 119.914 -0.033 0.000 2.287 44 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 44 V C 2.592 178.684 176.094 -0.004 0.000 1.053 44 V CA 2.464 64.738 62.300 -0.043 0.000 1.027 44 V CB -1.747 30.024 31.823 -0.085 0.000 0.646 44 V HN 0.440 nan 8.190 nan 0.000 0.447 45 T N -2.484 112.079 114.554 0.015 0.000 2.812 45 T HA -0.206 4.143 4.350 -0.000 0.000 0.264 45 T C 1.963 176.675 174.700 0.019 0.000 1.042 45 T CA 2.046 64.160 62.100 0.023 0.000 1.140 45 T CB -1.026 67.865 68.868 0.037 0.000 0.870 45 T HN 0.558 nan 8.240 nan 0.000 0.445 46 T N 1.596 116.161 114.554 0.020 0.000 3.118 46 T HA 0.075 4.425 4.350 -0.000 0.000 0.260 46 T C 1.514 176.222 174.700 0.014 0.000 1.139 46 T CA 1.125 63.236 62.100 0.018 0.000 1.085 46 T CB -0.546 68.334 68.868 0.020 0.000 0.934 46 T HN 0.645 nan 8.240 nan 0.000 0.518 47 S N -0.053 115.653 115.700 0.011 0.000 2.847 47 S HA 0.233 4.703 4.470 -0.000 0.000 0.254 47 S C 0.296 174.900 174.600 0.007 0.000 1.039 47 S CA -0.460 57.745 58.200 0.009 0.000 1.113 47 S CB -0.139 63.066 63.200 0.009 0.000 1.092 47 S HN 0.443 nan 8.310 nan 0.000 0.620 48 N N 2.545 121.249 118.700 0.007 0.000 2.714 48 N HA -0.151 4.589 4.740 -0.000 0.000 0.252 48 N C -1.149 174.364 175.510 0.005 0.000 1.014 48 N CA 1.519 54.573 53.050 0.006 0.000 0.735 48 N CB -1.051 37.439 38.487 0.007 0.000 0.924 48 N HN 0.729 nan 8.380 nan 0.000 0.540 49 D N -0.394 120.006 120.400 0.001 0.000 2.402 49 D HA 0.231 4.871 4.640 -0.000 0.000 0.252 49 D C -1.888 174.407 176.300 -0.008 0.000 1.294 49 D CA -1.605 52.396 54.000 0.001 0.000 0.948 49 D CB 1.411 42.213 40.800 0.003 0.000 1.202 49 D HN -0.035 nan 8.370 nan 0.000 0.561 50 P HA -0.031 nan 4.420 nan 0.000 0.242 50 P C 0.925 178.237 177.300 0.021 0.000 1.197 50 P CA 0.606 63.709 63.100 0.004 0.000 0.765 50 P CB 0.048 31.769 31.700 0.034 0.000 0.936 51 T N -4.327 110.249 114.554 0.037 0.000 3.069 51 T HA 0.336 4.686 4.350 -0.000 0.000 0.252 51 T C 1.239 175.989 174.700 0.085 0.000 1.053 51 T CA -0.001 62.156 62.100 0.096 0.000 0.964 51 T CB -0.493 68.418 68.868 0.071 0.000 1.005 51 T HN -0.000 nan 8.240 nan 0.000 0.532 52 A N 1.578 124.395 122.820 -0.004 0.000 3.029 52 A HA 0.358 4.678 4.320 -0.000 0.000 0.251 52 A C -0.177 177.372 177.584 -0.059 0.000 1.749 52 A CA -0.383 51.647 52.037 -0.013 0.000 1.386 52 A CB -1.208 17.781 19.000 -0.019 0.000 1.043 52 A HN 0.712 nan 8.150 nan 0.000 0.638 53 H N -0.586 118.489 119.070 0.008 0.000 2.508 53 H HA 0.474 5.030 4.556 -0.000 0.000 0.358 53 H C 1.655 176.988 175.328 0.009 0.000 1.212 53 H CA 0.457 56.496 56.048 -0.014 0.000 1.356 53 H CB 1.203 30.920 29.762 -0.075 0.000 1.525 53 H HN 0.405 nan 8.280 nan 0.000 0.578 54 A N 1.589 124.506 122.820 0.163 0.000 1.859 54 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 54 A C 2.090 179.737 177.584 0.104 0.000 1.209 54 A CA 2.155 54.271 52.037 0.131 0.000 0.639 54 A CB -0.690 18.411 19.000 0.168 0.000 0.835 54 A HN 0.935 nan 8.150 nan 0.000 0.450 55 E N -0.126 120.126 120.200 0.088 0.000 2.085 55 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 55 E C 2.004 178.640 176.600 0.061 0.000 0.994 55 E CA 1.693 58.130 56.400 0.062 0.000 0.801 55 E CB -0.901 28.813 29.700 0.024 0.000 0.743 55 E HN 0.365 nan 8.360 nan 0.000 0.453 56 V N 1.866 121.824 119.914 0.074 0.000 2.343 56 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 56 V C 2.490 178.626 176.094 0.069 0.000 1.051 56 V CA 2.300 64.646 62.300 0.076 0.000 1.036 56 V CB -0.814 31.069 31.823 0.100 0.000 0.654 56 V HN 0.352 nan 8.190 nan 0.000 0.451 57 T N 0.266 114.863 114.554 0.072 0.000 2.708 57 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 57 T C 2.080 176.812 174.700 0.053 0.000 1.037 57 T CA 1.622 63.757 62.100 0.058 0.000 1.146 57 T CB -0.460 68.442 68.868 0.056 0.000 0.865 57 T HN 0.563 nan 8.240 nan 0.000 0.435 58 A N 1.569 124.424 122.820 0.058 0.000 1.948 58 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 58 A C 2.267 179.878 177.584 0.045 0.000 1.177 58 A CA 1.944 54.012 52.037 0.052 0.000 0.636 58 A CB -0.741 18.295 19.000 0.061 0.000 0.815 58 A HN 0.708 nan 8.150 nan 0.000 0.449 59 I N -2.754 117.845 120.570 0.048 0.000 2.716 59 I HA 0.000 4.170 4.170 -0.000 0.000 0.259 59 I C 2.049 178.195 176.117 0.047 0.000 1.172 59 I CA 1.144 62.472 61.300 0.045 0.000 1.478 59 I CB -0.259 37.772 38.000 0.051 0.000 1.104 59 I HN 0.098 nan 8.210 nan 0.000 0.439 60 R N 1.383 121.912 120.500 0.048 0.000 2.066 60 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 60 R C 2.255 178.578 176.300 0.038 0.000 1.131 60 R CA 1.652 57.779 56.100 0.045 0.000 0.955 60 R CB -0.364 29.961 30.300 0.041 0.000 0.851 60 R HN 0.405 nan 8.270 nan 0.000 0.432 61 K N 0.373 120.794 120.400 0.035 0.000 2.026 61 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 61 K C 2.218 178.833 176.600 0.026 0.000 1.048 61 K CA 1.405 57.710 56.287 0.029 0.000 0.929 61 K CB -0.192 32.325 32.500 0.029 0.000 0.713 61 K HN 0.140 nan 8.250 nan 0.000 0.439 62 A N 1.268 124.103 122.820 0.026 0.000 1.865 62 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 62 A C 2.478 180.073 177.584 0.019 0.000 1.191 62 A CA 1.705 53.753 52.037 0.019 0.000 0.623 62 A CB -1.134 17.876 19.000 0.017 0.000 0.826 62 A HN 0.442 nan 8.150 nan 0.000 0.444 63 C N -0.824 118.493 119.300 0.028 0.000 2.413 63 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 63 C C 2.732 177.741 174.990 0.032 0.000 1.265 63 C CA 1.370 60.408 59.018 0.033 0.000 1.752 63 C CB -1.118 26.657 27.740 0.057 0.000 1.998 63 C HN 0.620 nan 8.230 nan 0.000 0.489 64 K N 0.358 120.778 120.400 0.033 0.000 2.002 64 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 64 K C 1.959 178.572 176.600 0.022 0.000 1.048 64 K CA 1.330 57.635 56.287 0.030 0.000 0.930 64 K CB -0.356 32.160 32.500 0.027 0.000 0.714 64 K HN 0.319 nan 8.250 nan 0.000 0.438 65 V N 1.978 121.902 119.914 0.018 0.000 2.252 65 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 65 V C 2.084 178.184 176.094 0.010 0.000 1.056 65 V CA 1.759 64.067 62.300 0.013 0.000 1.022 65 V CB -0.423 31.406 31.823 0.011 0.000 0.641 65 V HN 0.317 nan 8.190 nan 0.000 0.445 66 L N 0.342 121.569 121.223 0.007 0.000 2.610 66 L HA 0.210 4.550 4.340 -0.000 0.000 0.232 66 L C 1.695 178.565 176.870 -0.001 0.000 1.149 66 L CA 0.719 55.558 54.840 -0.001 0.000 0.872 66 L CB -0.973 41.080 42.059 -0.010 0.000 0.992 66 L HN 0.589 nan 8.230 nan 0.000 0.447 67 G N 0.764 109.571 108.800 0.011 0.000 2.305 67 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.287 67 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.287 67 G C 0.164 175.072 174.900 0.014 0.000 1.036 67 G CA 0.413 45.525 45.100 0.020 0.000 0.887 67 G HN 0.594 nan 8.290 nan 0.000 0.505 68 A N -1.093 121.727 122.820 -0.000 0.000 2.530 68 A HA 0.907 5.227 4.320 -0.000 0.000 0.288 68 A C -0.065 177.520 177.584 0.002 0.000 1.172 68 A CA -0.110 51.888 52.037 -0.065 0.000 0.733 68 A CB 0.785 19.702 19.000 -0.139 0.000 1.320 68 A HN 1.447 nan 8.150 nan 0.000 0.419 69 Y N -1.745 118.570 120.300 0.025 0.000 2.682 69 Y HA 0.674 5.224 4.550 -0.000 0.000 0.251 69 Y C 0.027 175.950 175.900 0.037 0.000 1.172 69 Y CA -0.556 57.559 58.100 0.025 0.000 1.186 69 Y CB 0.008 38.477 38.460 0.016 0.000 1.216 69 Y HN 0.479 nan 8.280 nan 0.000 0.540 70 Q N 1.158 120.872 119.800 -0.144 0.000 2.331 70 Q HA 0.566 4.906 4.340 -0.000 0.000 0.272 70 Q C -0.986 174.980 176.000 -0.057 0.000 1.062 70 Q CA -0.435 55.326 55.803 -0.069 0.000 0.806 70 Q CB 2.099 30.730 28.738 -0.178 0.000 1.312 70 Q HN 0.537 nan 8.270 nan 0.000 0.431 71 L N 2.988 124.202 121.223 -0.014 0.000 3.094 71 L HA 0.237 4.577 4.340 -0.000 0.000 0.254 71 L C 0.265 177.119 176.870 -0.026 0.000 1.298 71 L CA -0.139 54.690 54.840 -0.020 0.000 1.050 71 L CB 0.009 42.065 42.059 -0.005 0.000 1.420 71 L HN 0.749 nan 8.230 nan 0.000 0.548 72 D N -0.864 119.517 120.400 -0.032 0.000 2.292 72 D HA -0.292 4.348 4.640 -0.000 0.000 0.205 72 D C 0.981 177.267 176.300 -0.024 0.000 0.994 72 D CA 1.279 55.261 54.000 -0.029 0.000 0.897 72 D CB -0.007 40.776 40.800 -0.029 0.000 0.907 72 D HN 0.241 nan 8.370 nan 0.000 0.467 73 D N -0.489 119.899 120.400 -0.021 0.000 2.891 73 D HA 0.183 4.823 4.640 -0.000 0.000 0.332 73 D C -1.034 175.262 176.300 -0.006 0.000 1.369 73 D CA -0.429 53.565 54.000 -0.010 0.000 0.827 73 D CB 0.001 40.797 40.800 -0.006 0.000 1.141 73 D HN 0.153 nan 8.370 nan 0.000 0.464 74 C N -0.009 119.284 119.300 -0.012 0.000 2.971 74 C HA 0.648 5.108 4.460 -0.000 0.000 0.310 74 C C 0.024 175.004 174.990 -0.016 0.000 1.285 74 C CA -0.747 58.264 59.018 -0.011 0.000 1.593 74 C CB 1.946 29.677 27.740 -0.015 0.000 2.076 74 C HN 0.219 nan 8.230 nan 0.000 0.472 75 I N 1.770 122.331 120.570 -0.016 0.000 2.530 75 I HA 0.477 4.647 4.170 -0.000 0.000 0.297 75 I C -0.907 175.173 176.117 -0.062 0.000 1.011 75 I CA -0.551 60.718 61.300 -0.053 0.000 1.107 75 I CB 1.615 39.574 38.000 -0.068 0.000 1.285 75 I HN 0.355 nan 8.210 nan 0.000 0.436 76 L N 6.887 128.046 121.223 -0.107 0.000 2.287 76 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 76 L C -1.596 175.227 176.870 -0.077 0.000 1.022 76 L CA -0.062 54.762 54.840 -0.027 0.000 0.814 76 L CB 0.665 42.720 42.059 -0.006 0.000 1.217 76 L HN 0.296 nan 8.230 nan 0.000 0.420 77 Y N 3.242 123.592 120.300 0.082 0.000 2.334 77 Y HA 0.588 5.138 4.550 -0.000 0.000 0.336 77 Y C 0.399 176.381 175.900 0.136 0.000 0.960 77 Y CA -0.469 57.713 58.100 0.136 0.000 1.164 77 Y CB 2.009 40.510 38.460 0.068 0.000 1.155 77 Y HN 0.605 nan 8.280 nan 0.000 0.478 78 T N 0.749 115.478 114.554 0.291 0.000 2.841 78 T HA 0.235 4.585 4.350 -0.000 0.000 0.283 78 T C 0.978 175.837 174.700 0.266 0.000 1.000 78 T CA -0.204 62.039 62.100 0.238 0.000 0.977 78 T CB 0.935 69.904 68.868 0.170 0.000 0.979 78 T HN 0.725 nan 8.240 nan 0.000 0.446 79 S N 2.589 118.429 115.700 0.234 0.000 2.440 79 S HA -0.012 4.457 4.470 -0.000 0.000 0.238 79 S C 0.964 175.711 174.600 0.245 0.000 1.010 79 S CA 0.360 58.687 58.200 0.212 0.000 0.972 79 S CB -0.649 62.650 63.200 0.164 0.000 0.774 79 S HN 0.782 nan 8.310 nan 0.000 0.501 80 C N 0.169 119.643 119.300 0.289 0.000 3.288 80 C HA 0.498 4.958 4.460 -0.000 0.000 0.318 80 C C -0.641 174.445 174.990 0.160 0.000 1.356 80 C CA -0.979 58.210 59.018 0.286 0.000 1.359 80 C CB 1.247 29.229 27.740 0.403 0.000 1.688 80 C HN 0.599 nan 8.230 nan 0.000 0.467 81 E N 2.368 122.594 120.200 0.044 0.000 2.502 81 E HA 0.136 4.486 4.350 -0.000 0.000 0.261 81 E C -2.122 174.399 176.600 -0.131 0.000 0.974 81 E CA -0.417 55.820 56.400 -0.272 0.000 0.936 81 E CB 0.641 30.198 29.700 -0.240 0.000 0.926 81 E HN 0.376 nan 8.360 nan 0.000 0.459 82 P HA -0.022 nan 4.420 nan 0.000 0.271 82 P C -0.436 176.782 177.300 -0.137 0.000 1.216 82 P CA -0.436 62.578 63.100 -0.144 0.000 0.776 82 P CB 0.346 31.974 31.700 -0.120 0.000 0.881 83 C N 3.033 122.188 119.300 -0.241 0.000 2.745 83 C HA 0.344 4.803 4.460 -0.000 0.000 0.387 83 C C -2.032 172.779 174.990 -0.298 0.000 1.312 83 C CA -1.402 57.450 59.018 -0.277 0.000 2.204 83 C CB -0.955 26.491 27.740 -0.490 0.000 2.686 83 C HN 0.441 nan 8.230 nan 0.000 0.705 87 L N 2.019 123.186 121.223 -0.094 0.000 2.046 87 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 87 L C 2.619 179.498 176.870 0.014 0.000 1.077 87 L CA 2.238 57.066 54.840 -0.020 0.000 0.747 87 L CB -0.728 41.272 42.059 -0.098 0.000 0.896 87 L HN 0.645 nan 8.230 nan 0.000 0.432 88 G N -0.478 108.264 108.800 -0.097 0.000 2.418 88 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 88 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 88 G C 1.755 176.642 174.900 -0.022 0.000 1.158 88 G CA 0.783 45.792 45.100 -0.151 0.000 0.771 88 G HN 0.466 nan 8.290 nan 0.000 0.545 89 A N 0.470 123.357 122.820 0.112 0.000 1.972 89 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 89 A C 2.380 180.053 177.584 0.148 0.000 1.169 89 A CA 1.147 53.306 52.037 0.204 0.000 0.635 89 A CB -0.291 18.782 19.000 0.122 0.000 0.810 89 A HN 0.391 nan 8.150 nan 0.000 0.446 90 I N -2.236 118.376 120.570 0.069 0.000 2.286 90 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 90 I C 2.118 178.186 176.117 -0.081 0.000 1.104 90 I CA 1.151 62.450 61.300 -0.002 0.000 1.397 90 I CB -0.268 37.714 38.000 -0.030 0.000 1.072 90 I HN 0.367 nan 8.210 nan 0.000 0.417 91 Y N -0.871 119.329 120.300 -0.168 0.000 2.497 91 Y HA -0.193 4.357 4.550 -0.000 0.000 0.292 91 Y C 1.863 177.661 175.900 -0.170 0.000 1.137 91 Y CA 1.265 59.214 58.100 -0.251 0.000 1.285 91 Y CB -0.363 37.829 38.460 -0.448 0.000 0.991 91 Y HN 0.202 nan 8.280 nan 0.000 0.556 92 W N -2.134 119.226 121.300 0.101 0.000 2.630 92 W HA 0.145 4.805 4.660 -0.000 0.000 0.271 92 W C 2.419 178.972 176.519 0.057 0.000 1.244 92 W CA 0.580 57.970 57.345 0.074 0.000 1.353 92 W CB -0.237 29.259 29.460 0.059 0.000 1.080 92 W HN -0.160 nan 8.180 nan 0.000 0.594 93 A N 0.357 123.328 122.820 0.251 0.000 1.968 93 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 93 A C 1.280 178.906 177.584 0.069 0.000 1.169 93 A CA 0.881 53.004 52.037 0.143 0.000 0.638 93 A CB -0.512 18.543 19.000 0.091 0.000 0.812 93 A HN 0.272 nan 8.150 nan 0.000 0.446 94 R N -1.291 119.211 120.500 0.005 0.000 3.201 94 R HA -0.109 4.231 4.340 -0.000 0.000 0.254 94 R C -2.598 173.658 176.300 -0.073 0.000 0.978 94 R CA 0.491 56.553 56.100 -0.064 0.000 0.661 94 R CB -1.464 28.836 30.300 0.000 0.000 1.170 94 R HN 0.454 nan 8.270 nan 0.000 0.430 95 P HA 0.055 nan 4.420 nan 0.000 0.278 95 P C 0.057 177.303 177.300 -0.090 0.000 1.266 95 P CA -0.389 62.666 63.100 -0.075 0.000 0.807 95 P CB 0.751 32.409 31.700 -0.069 0.000 1.094 96 K N 0.151 120.516 120.400 -0.058 0.000 2.001 96 K HA -0.029 4.291 4.320 -0.000 0.000 0.214 96 K C 1.062 177.616 176.600 -0.078 0.000 1.050 96 K CA 1.953 58.212 56.287 -0.048 0.000 0.934 96 K CB -0.293 32.202 32.500 -0.008 0.000 0.718 96 K HN 0.645 nan 8.250 nan 0.000 0.443 97 A N -0.496 122.272 122.820 -0.087 0.000 2.515 97 A HA 0.588 4.908 4.320 -0.000 0.000 0.299 97 A C -1.697 175.789 177.584 -0.164 0.000 1.179 97 A CA -0.597 51.350 52.037 -0.150 0.000 0.656 97 A CB 1.803 20.699 19.000 -0.174 0.000 1.306 97 A HN 0.006 nan 8.150 nan 0.000 0.459 98 V N -0.483 119.278 119.914 -0.256 0.000 2.777 98 V HA 0.832 4.952 4.120 -0.000 0.000 0.306 98 V C -2.085 173.856 176.094 -0.254 0.000 1.112 98 V CA -0.743 61.460 62.300 -0.162 0.000 0.917 98 V CB 1.346 33.125 31.823 -0.072 0.000 1.018 98 V HN 0.868 nan 8.190 nan 0.000 0.426 99 F N 6.263 126.082 119.950 -0.218 0.000 2.507 99 F HA 0.931 5.458 4.527 -0.000 0.000 0.327 99 F C -0.223 175.662 175.800 0.143 0.000 1.068 99 F CA -0.560 57.374 58.000 -0.110 0.000 0.965 99 F CB 1.983 40.841 39.000 -0.238 0.000 1.192 99 F HN 0.776 nan 8.300 nan 0.000 0.476 100 Y N -0.950 119.458 120.300 0.180 0.000 2.558 100 Y HA 0.742 5.291 4.550 -0.000 0.000 0.333 100 Y C -0.443 175.541 175.900 0.140 0.000 1.125 100 Y CA -1.304 56.887 58.100 0.151 0.000 1.039 100 Y CB 0.853 39.370 38.460 0.096 0.000 1.331 100 Y HN 0.607 nan 8.280 nan 0.000 0.456 101 A N 2.486 125.440 122.820 0.222 0.000 1.972 101 A HA 0.688 5.008 4.320 -0.000 0.000 0.219 101 A C 1.171 178.861 177.584 0.175 0.000 1.467 101 A CA 0.389 52.499 52.037 0.122 0.000 0.631 101 A CB -1.149 17.922 19.000 0.118 0.000 1.143 101 A HN 1.338 nan 8.150 nan 0.000 0.502 102 A N 0.553 123.494 122.820 0.201 0.000 2.466 102 A HA 0.432 4.752 4.320 -0.000 0.000 0.238 102 A C 0.067 177.811 177.584 0.266 0.000 1.074 102 A CA 0.045 52.192 52.037 0.183 0.000 0.774 102 A CB -0.150 18.941 19.000 0.150 0.000 1.015 102 A HN 0.601 nan 8.150 nan 0.000 0.498 103 E N -0.348 119.953 120.200 0.169 0.000 2.259 103 E HA 0.289 4.639 4.350 -0.000 0.000 0.257 103 E C 0.397 177.022 176.600 0.042 0.000 0.998 103 E CA -0.270 56.204 56.400 0.123 0.000 0.866 103 E CB 0.555 30.269 29.700 0.024 0.000 1.220 103 E HN 0.895 nan 8.360 nan 0.000 0.415 104 H N -0.892 118.214 119.070 0.060 0.000 2.518 104 H HA -0.132 4.424 4.556 -0.000 0.000 0.292 104 H C 1.541 176.917 175.328 0.080 0.000 1.068 104 H CA 2.039 58.120 56.048 0.056 0.000 1.275 104 H CB -0.549 29.200 29.762 -0.021 0.000 1.375 104 H HN 0.523 nan 8.280 nan 0.000 0.563 105 T N -2.254 112.094 114.554 -0.342 0.000 2.809 105 T HA -0.134 4.216 4.350 -0.000 0.000 0.260 105 T C 1.667 176.379 174.700 0.020 0.000 1.039 105 T CA 0.868 62.883 62.100 -0.141 0.000 1.141 105 T CB -0.273 68.458 68.868 -0.227 0.000 0.869 105 T HN 0.297 nan 8.240 nan 0.000 0.437 106 D N 2.241 122.653 120.400 0.020 0.000 2.123 106 D HA -0.063 4.577 4.640 -0.000 0.000 0.196 106 D C 2.433 178.807 176.300 0.122 0.000 0.992 106 D CA 1.622 55.660 54.000 0.064 0.000 0.833 106 D CB -0.495 40.342 40.800 0.060 0.000 0.954 106 D HN 0.594 nan 8.370 nan 0.000 0.455 107 A N 1.046 123.974 122.820 0.181 0.000 1.969 107 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 107 A C 2.317 180.103 177.584 0.337 0.000 1.169 107 A CA 1.708 53.919 52.037 0.289 0.000 0.635 107 A CB -0.437 18.802 19.000 0.398 0.000 0.810 107 A HN 0.232 nan 8.150 nan 0.000 0.445 108 A N 0.131 123.107 122.820 0.260 0.000 1.969 108 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 108 A C 1.478 179.163 177.584 0.168 0.000 1.169 108 A CA 1.216 53.389 52.037 0.227 0.000 0.635 108 A CB -0.363 18.758 19.000 0.202 0.000 0.810 108 A HN 0.608 nan 8.150 nan 0.000 0.445 109 E N -0.667 119.619 120.200 0.144 0.000 2.296 109 E HA 0.367 4.717 4.350 -0.000 0.000 0.196 109 E C 0.368 177.040 176.600 0.120 0.000 1.143 109 E CA 0.299 56.762 56.400 0.104 0.000 1.145 109 E CB -0.039 29.705 29.700 0.075 0.000 1.215 109 E HN 0.540 nan 8.360 nan 0.000 0.447 110 A N -0.384 122.543 122.820 0.178 0.000 2.665 110 A HA 0.461 4.781 4.320 -0.000 0.000 0.268 110 A C 1.218 178.902 177.584 0.166 0.000 1.044 110 A CA 0.131 52.301 52.037 0.222 0.000 0.993 110 A CB 0.375 19.574 19.000 0.331 0.000 1.229 110 A HN 0.299 nan 8.150 nan 0.000 0.576 111 G N -1.044 107.783 108.800 0.044 0.000 2.175 111 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 111 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 111 G C -0.150 174.566 174.900 -0.306 0.000 0.982 111 G CA 0.293 45.283 45.100 -0.183 0.000 0.641 111 G HN 0.577 nan 8.290 nan 0.000 0.527 112 F N 1.823 121.867 119.950 0.156 0.000 2.307 112 F HA 0.569 5.096 4.527 -0.000 0.000 0.369 112 F C -0.023 175.908 175.800 0.218 0.000 1.076 112 F CA -1.163 56.971 58.000 0.224 0.000 1.149 112 F CB 1.437 40.655 39.000 0.363 0.000 1.410 112 F HN -0.001 nan 8.300 nan 0.000 0.481 113 D N 1.888 122.473 120.400 0.308 0.000 2.408 113 D HA 0.211 4.851 4.640 -0.000 0.000 0.243 113 D C 0.125 176.683 176.300 0.429 0.000 1.075 113 D CA -0.593 53.588 54.000 0.301 0.000 0.832 113 D CB 1.319 42.237 40.800 0.197 0.000 1.162 113 D HN 0.517 nan 8.370 nan 0.000 0.515 114 D N 0.538 121.163 120.400 0.376 0.000 2.407 114 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 114 D C 1.532 177.992 176.300 0.267 0.000 1.083 114 D CA 0.200 54.384 54.000 0.307 0.000 0.844 114 D CB 0.050 40.946 40.800 0.160 0.000 0.967 114 D HN 0.214 nan 8.370 nan 0.000 0.506 115 S N 0.941 116.826 115.700 0.308 0.000 2.402 115 S HA -0.299 4.171 4.470 -0.000 0.000 0.233 115 S C 1.930 176.666 174.600 0.228 0.000 1.030 115 S CA 1.056 59.383 58.200 0.212 0.000 1.003 115 S CB -1.440 61.800 63.200 0.067 0.000 0.813 115 S HN 0.587 nan 8.310 nan 0.000 0.477 116 F N 1.353 121.349 119.950 0.076 0.000 2.216 116 F HA 0.166 4.693 4.527 -0.000 0.000 0.300 116 F C 1.924 177.743 175.800 0.033 0.000 1.085 116 F CA 0.516 58.542 58.000 0.044 0.000 1.326 116 F CB -0.571 38.448 39.000 0.032 0.000 1.027 116 F HN 0.145 nan 8.300 nan 0.000 0.497 117 I N -0.704 119.370 120.570 -0.826 0.000 2.353 117 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 117 I C 2.137 178.035 176.117 -0.364 0.000 1.119 117 I CA 1.084 61.950 61.300 -0.724 0.000 1.417 117 I CB -0.700 36.815 38.000 -0.808 0.000 1.078 117 I HN 0.096 nan 8.210 nan 0.000 0.421 118 Y N 1.785 121.923 120.300 -0.269 0.000 2.097 118 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 118 Y C 2.623 178.427 175.900 -0.160 0.000 1.152 118 Y CA 1.701 59.682 58.100 -0.199 0.000 1.136 118 Y CB -0.331 38.020 38.460 -0.181 0.000 0.975 118 Y HN 0.010 nan 8.280 nan 0.000 0.498 119 K N -0.199 120.232 120.400 0.053 0.000 2.009 119 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 119 K C 1.908 178.479 176.600 -0.050 0.000 1.049 119 K CA 1.687 57.978 56.287 0.007 0.000 0.929 119 K CB -0.225 32.295 32.500 0.032 0.000 0.714 119 K HN 0.255 nan 8.250 nan 0.000 0.440 120 E N 1.022 121.172 120.200 -0.083 0.000 2.085 120 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 120 E C 2.104 178.601 176.600 -0.170 0.000 0.994 120 E CA 1.109 57.434 56.400 -0.125 0.000 0.801 120 E CB -0.309 29.308 29.700 -0.139 0.000 0.743 120 E HN 0.377 nan 8.360 nan 0.000 0.453 121 I N 1.045 121.503 120.570 -0.186 0.000 2.264 121 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 121 I C 2.184 178.208 176.117 -0.156 0.000 1.111 121 I CA 1.369 62.553 61.300 -0.193 0.000 1.382 121 I CB -0.250 37.612 38.000 -0.230 0.000 1.060 121 I HN 0.036 nan 8.210 nan 0.000 0.418 122 D N 0.904 121.232 120.400 -0.119 0.000 2.103 122 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 122 D C 0.818 177.058 176.300 -0.101 0.000 0.978 122 D CA 0.855 54.799 54.000 -0.094 0.000 0.829 122 D CB 0.146 40.910 40.800 -0.061 0.000 0.981 122 D HN 0.119 nan 8.370 nan 0.000 0.464 123 K N 1.712 122.049 120.400 -0.105 0.000 2.469 123 K HA 0.107 4.427 4.320 -0.000 0.000 0.274 123 K C -2.189 174.324 176.600 -0.145 0.000 0.983 123 K CA -0.944 55.278 56.287 -0.109 0.000 0.974 123 K CB 0.273 32.710 32.500 -0.106 0.000 0.913 123 K HN 0.212 nan 8.250 nan 0.000 0.493 124 P HA -0.031 nan 4.420 nan 0.000 0.274 124 P C 0.056 177.236 177.300 -0.201 0.000 1.237 124 P CA -0.101 62.916 63.100 -0.140 0.000 0.793 124 P CB 1.048 32.692 31.700 -0.093 0.000 0.977 125 A N 2.505 125.182 122.820 -0.239 0.000 1.929 125 A HA -0.289 4.030 4.320 -0.000 0.000 0.221 125 A C 2.027 179.462 177.584 -0.248 0.000 1.211 125 A CA 2.252 54.076 52.037 -0.354 0.000 0.657 125 A CB -1.551 17.338 19.000 -0.185 0.000 0.827 125 A HN 0.688 nan 8.150 nan 0.000 0.462 126 E N -0.583 119.534 120.200 -0.137 0.000 2.085 126 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 126 E C 1.960 178.501 176.600 -0.099 0.000 0.994 126 E CA 1.511 57.851 56.400 -0.100 0.000 0.801 126 E CB -0.264 29.397 29.700 -0.065 0.000 0.743 126 E HN 0.805 nan 8.360 nan 0.000 0.453 127 E N 0.717 120.854 120.200 -0.104 0.000 2.285 127 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 127 E C 0.374 176.924 176.600 -0.083 0.000 0.997 127 E CA -0.070 56.282 56.400 -0.080 0.000 0.845 127 E CB 0.052 29.709 29.700 -0.071 0.000 0.782 127 E HN 0.110 nan 8.360 nan 0.000 0.491 128 R N 1.115 121.530 120.500 -0.141 0.000 2.619 128 R HA -0.039 4.301 4.340 -0.000 0.000 0.268 128 R C 1.281 177.567 176.300 -0.023 0.000 0.990 128 R CA 0.251 56.274 56.100 -0.129 0.000 1.092 128 R CB 0.284 30.395 30.300 -0.315 0.000 0.935 128 R HN 0.030 nan 8.270 nan 0.000 0.415 129 T N 2.938 117.506 114.554 0.024 0.000 2.580 129 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 129 T C 1.119 175.877 174.700 0.097 0.000 1.063 129 T CA 0.983 63.122 62.100 0.065 0.000 1.170 129 T CB -0.117 68.812 68.868 0.102 0.000 0.863 129 T HN 0.411 nan 8.240 nan 0.000 0.418 130 I N 3.175 123.838 120.570 0.156 0.000 2.683 130 I HA 0.072 4.242 4.170 -0.000 0.000 0.286 130 I C -2.282 174.001 176.117 0.277 0.000 1.175 130 I CA -1.850 59.572 61.300 0.204 0.000 1.429 130 I CB 0.390 38.551 38.000 0.267 0.000 1.371 130 I HN 0.063 nan 8.210 nan 0.000 0.569 131 P HA 0.084 nan 4.420 nan 0.000 0.267 131 P C -1.013 176.268 177.300 -0.030 0.000 1.209 131 P CA 0.412 63.517 63.100 0.008 0.000 0.763 131 P CB 0.223 31.942 31.700 0.032 0.000 0.816 132 F N 3.136 122.827 119.950 -0.433 0.000 2.540 132 F HA 0.480 5.007 4.527 -0.000 0.000 0.317 132 F C -0.336 175.157 175.800 -0.513 0.000 1.104 132 F CA -0.286 57.534 58.000 -0.300 0.000 0.913 132 F CB 1.452 40.359 39.000 -0.156 0.000 1.170 132 F HN 0.242 nan 8.300 nan 0.000 0.450 133 Y N 1.747 122.113 120.300 0.109 0.000 2.442 133 Y HA 0.403 4.953 4.550 -0.000 0.000 0.344 133 Y C -0.271 175.665 175.900 0.060 0.000 0.976 133 Y CA -0.992 57.149 58.100 0.068 0.000 1.040 133 Y CB 1.941 40.412 38.460 0.019 0.000 1.228 133 Y HN 0.357 nan 8.280 nan 0.000 0.451 134 Q N 3.733 123.650 119.800 0.194 0.000 2.626 134 Q HA 0.336 4.676 4.340 -0.000 0.000 0.239 134 Q C -1.380 174.669 176.000 0.082 0.000 1.101 134 Q CA -0.375 55.501 55.803 0.121 0.000 0.918 134 Q CB 0.794 29.586 28.738 0.091 0.000 1.151 134 Q HN 0.665 nan 8.270 nan 0.000 0.531 135 V N 2.214 122.169 119.914 0.068 0.000 2.686 135 V HA 0.179 4.299 4.120 -0.000 0.000 0.295 135 V C 0.721 176.801 176.094 -0.023 0.000 1.055 135 V CA 0.056 62.368 62.300 0.020 0.000 1.050 135 V CB 1.409 33.235 31.823 0.005 0.000 0.984 135 V HN 0.616 nan 8.190 nan 0.000 0.482 136 T N 5.679 120.195 114.554 -0.064 0.000 2.795 136 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 136 T C -0.858 173.749 174.700 -0.156 0.000 0.980 136 T CA -0.484 61.516 62.100 -0.165 0.000 1.012 136 T CB 0.333 69.098 68.868 -0.173 0.000 0.936 136 T HN 0.297 nan 8.240 nan 0.000 0.457 137 L N 4.600 125.698 121.223 -0.208 0.000 2.334 137 L HA 0.435 4.775 4.340 -0.000 0.000 0.276 137 L C 1.719 178.587 176.870 -0.003 0.000 1.014 137 L CA -0.427 54.375 54.840 -0.064 0.000 0.815 137 L CB 1.714 43.790 42.059 0.028 0.000 1.268 137 L HN 0.839 nan 8.230 nan 0.000 0.428 138 T N -2.279 112.299 114.554 0.041 0.000 3.400 138 T HA 0.073 4.423 4.350 -0.000 0.000 0.254 138 T C 0.227 175.013 174.700 0.143 0.000 1.153 138 T CA 0.598 62.752 62.100 0.090 0.000 1.012 138 T CB -0.478 68.419 68.868 0.049 0.000 0.994 138 T HN 0.640 nan 8.240 nan 0.000 0.555 139 E N -0.421 119.894 120.200 0.192 0.000 3.083 139 E HA 0.076 4.426 4.350 -0.000 0.000 0.168 139 E C 0.711 177.416 176.600 0.174 0.000 0.934 139 E CA -0.472 56.018 56.400 0.149 0.000 1.361 139 E CB -1.007 28.739 29.700 0.076 0.000 1.032 139 E HN 0.647 nan 8.360 nan 0.000 0.447 140 H N 0.250 119.356 119.070 0.060 0.000 2.562 140 H HA 0.128 4.684 4.556 0.000 0.000 0.272 140 H C 0.500 175.929 175.328 0.169 0.000 1.019 140 H CA 0.332 56.431 56.048 0.085 0.000 1.160 140 H CB 0.111 29.926 29.762 0.088 0.000 1.334 140 H HN 0.133 nan 8.280 nan 0.000 0.611 141 L N 0.821 121.983 121.223 -0.102 0.000 2.781 141 L HA 0.087 4.427 4.340 -0.000 0.000 0.245 141 L C 2.376 179.313 176.870 0.111 0.000 1.118 141 L CA 0.855 55.723 54.840 0.046 0.000 0.918 141 L CB 0.143 42.143 42.059 -0.098 0.000 1.246 141 L HN 0.311 nan 8.230 nan 0.000 0.526 142 S N 0.492 116.207 115.700 0.026 0.000 2.402 142 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 142 S C -0.349 174.221 174.600 -0.050 0.000 1.030 142 S CA 1.201 59.406 58.200 0.007 0.000 1.003 142 S CB -1.742 61.458 63.200 0.001 0.000 0.813 142 S HN 0.331 nan 8.310 nan 0.000 0.477 143 P HA -0.039 nan 4.420 nan 0.000 0.216 143 P C 0.994 178.124 177.300 -0.283 0.000 1.153 143 P CA 0.950 63.851 63.100 -0.332 0.000 0.848 143 P CB -0.294 31.060 31.700 -0.577 0.000 0.787 144 F N 0.704 120.674 119.950 0.033 0.000 2.146 144 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 144 F C 2.856 178.750 175.800 0.156 0.000 1.096 144 F CA 1.185 59.242 58.000 0.094 0.000 1.275 144 F CB -1.627 37.392 39.000 0.031 0.000 1.008 144 F HN -0.083 nan 8.300 nan 0.000 0.480 145 Q N 0.412 120.357 119.800 0.243 0.000 2.030 145 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 145 Q C 2.546 178.633 176.000 0.145 0.000 0.986 145 Q CA 1.697 57.597 55.803 0.162 0.000 0.843 145 Q CB -0.710 28.088 28.738 0.100 0.000 0.904 145 Q HN 0.441 nan 8.270 nan 0.000 0.420 146 A N 0.794 123.685 122.820 0.118 0.000 2.024 146 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 146 A C 1.688 179.390 177.584 0.197 0.000 1.164 146 A CA 1.001 53.105 52.037 0.112 0.000 0.643 146 A CB -0.981 18.054 19.000 0.059 0.000 0.806 146 A HN 0.716 nan 8.150 nan 0.000 0.451 147 W N 0.320 121.640 121.300 0.033 0.000 2.453 147 W HA -0.062 4.598 4.660 -0.000 0.000 0.289 147 W C 2.144 178.736 176.519 0.122 0.000 1.215 147 W CA 1.077 58.467 57.345 0.074 0.000 1.297 147 W CB -0.202 29.295 29.460 0.062 0.000 1.113 147 W HN 0.343 nan 8.180 nan 0.000 0.551 148 R N 0.869 121.446 120.500 0.128 0.000 2.249 148 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 148 R C 1.551 177.808 176.300 -0.071 0.000 1.121 148 R CA 1.511 57.613 56.100 0.003 0.000 0.997 148 R CB -0.134 30.215 30.300 0.081 0.000 0.867 148 R HN 0.220 nan 8.270 nan 0.000 0.465 149 N N -0.078 118.603 118.700 -0.032 0.000 2.324 149 N HA -0.102 4.638 4.740 -0.000 0.000 0.192 149 N C 0.860 176.323 175.510 -0.079 0.000 1.046 149 N CA 0.260 53.289 53.050 -0.035 0.000 0.898 149 N CB -0.766 37.734 38.487 0.022 0.000 1.079 149 N HN -0.022 nan 8.380 nan 0.000 0.456 150 F N 0.000 119.834 119.950 -0.194 0.000 2.286 150 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 150 F CA 0.000 57.863 58.000 -0.228 0.000 1.383 150 F CB 0.000 38.865 39.000 -0.224 0.000 1.145 150 F HN 0.000 nan 8.300 nan 0.000 0.574