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 1kd1_1_F DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.868 175.800 0.113 0.000 0.967 10 F CA 0.000 58.067 58.000 0.112 0.000 1.383 10 F CB 0.000 39.070 39.000 0.117 0.000 1.145 11 H N 2.303 120.564 119.070 -1.348 0.000 2.190 11 H HA 0.253 4.809 4.556 -0.000 0.000 0.357 11 H C 1.214 176.326 175.328 -0.359 0.000 1.993 11 H CA 1.038 56.643 56.048 -0.738 0.000 1.395 11 H CB -0.065 29.136 29.762 -0.935 0.000 1.620 11 H HN 0.743 nan 8.280 nan 0.000 0.530 12 E N -1.935 117.921 120.200 -0.574 0.000 5.086 12 E HA -0.224 4.126 4.350 -0.000 0.000 0.187 12 E C 0.921 177.389 176.600 -0.220 0.000 1.056 12 E CA 1.639 57.767 56.400 -0.454 0.000 2.105 12 E CB -0.755 28.539 29.700 -0.678 0.000 1.787 12 E HN 0.555 nan 8.360 nan 0.000 0.445 13 M N -0.436 119.054 119.600 -0.182 0.000 2.356 13 M HA 0.225 4.705 4.480 -0.000 0.000 0.262 13 M C 1.258 177.572 176.300 0.023 0.000 1.097 13 M CA 0.405 55.674 55.300 -0.053 0.000 0.991 13 M CB 0.563 33.148 32.600 -0.026 0.000 1.450 13 M HN 0.086 nan 8.290 nan 0.000 0.495 14 R N 0.718 121.210 120.500 -0.015 0.000 2.453 14 R HA 0.159 4.499 4.340 -0.000 0.000 0.233 14 R C 0.038 176.310 176.300 -0.047 0.000 0.895 14 R CA 0.167 56.272 56.100 0.008 0.000 1.028 14 R CB 0.800 31.160 30.300 0.099 0.000 1.255 14 R HN 0.533 nan 8.270 nan 0.000 0.571 15 E N 2.803 122.972 120.200 -0.052 0.000 2.257 15 E HA 0.245 4.595 4.350 -0.000 0.000 0.278 15 E C -2.358 174.129 176.600 -0.188 0.000 1.049 15 E CA -2.073 54.287 56.400 -0.065 0.000 0.876 15 E CB 0.381 30.080 29.700 -0.002 0.000 1.035 15 E HN -0.168 nan 8.360 nan 0.000 0.419 16 P HA -0.137 nan 4.420 nan 0.000 0.273 16 P C -0.716 176.095 177.300 -0.815 0.000 1.237 16 P CA 0.436 63.178 63.100 -0.597 0.000 0.813 16 P CB 0.342 31.580 31.700 -0.769 0.000 0.930 17 R N -0.837 119.211 120.500 -0.752 0.000 2.739 17 R HA 0.454 4.794 4.340 -0.000 0.000 0.266 17 R C -1.550 174.631 176.300 -0.198 0.000 1.044 17 R CA -0.839 55.006 56.100 -0.425 0.000 0.885 17 R CB 0.345 30.534 30.300 -0.185 0.000 1.260 17 R HN 0.179 nan 8.270 nan 0.000 0.477 18 I N 1.772 122.356 120.570 0.023 0.000 2.352 18 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 18 I C -0.024 176.096 176.117 0.006 0.000 1.036 18 I CA 0.058 61.402 61.300 0.073 0.000 1.336 18 I CB 1.252 39.354 38.000 0.170 0.000 1.407 18 I HN 0.587 nan 8.210 nan 0.000 0.497 19 E N 9.368 129.544 120.200 -0.039 0.000 2.207 19 E HA 0.249 4.599 4.350 -0.000 0.000 0.250 19 E C -1.021 175.549 176.600 -0.049 0.000 0.890 19 E CA -0.701 55.666 56.400 -0.055 0.000 0.749 19 E CB 0.822 30.449 29.700 -0.121 0.000 1.193 19 E HN 0.608 nan 8.360 nan 0.000 0.423 20 K N -0.220 120.161 120.400 -0.032 0.000 7.484 20 K HA -0.139 4.181 4.320 -0.000 0.000 0.590 20 K C -1.843 174.715 176.600 -0.069 0.000 2.588 20 K CA 0.343 56.600 56.287 -0.050 0.000 2.018 20 K CB -0.975 31.494 32.500 -0.052 0.000 2.133 20 K HN 0.156 nan 8.250 nan 0.000 0.239 21 V N 2.956 122.809 119.914 -0.102 0.000 2.482 21 V HA 0.360 4.480 4.120 -0.000 0.000 0.295 21 V C -0.407 175.562 176.094 -0.209 0.000 1.026 21 V CA -0.920 61.295 62.300 -0.141 0.000 0.856 21 V CB 1.884 33.643 31.823 -0.106 0.000 1.001 21 V HN 0.547 nan 8.190 nan 0.000 0.424 22 V N 5.793 125.587 119.914 -0.200 0.000 2.364 22 V HA 0.385 4.505 4.120 -0.000 0.000 0.272 22 V C 0.100 176.070 176.094 -0.207 0.000 1.036 22 V CA -0.561 61.626 62.300 -0.189 0.000 0.880 22 V CB 1.644 33.379 31.823 -0.147 0.000 0.991 22 V HN 0.741 nan 8.190 nan 0.000 0.460 23 V N 3.502 123.276 119.914 -0.233 0.000 2.328 23 V HA 0.656 4.776 4.120 -0.000 0.000 0.278 23 V C -0.327 175.725 176.094 -0.070 0.000 1.021 23 V CA -0.212 61.968 62.300 -0.199 0.000 0.838 23 V CB 1.046 32.675 31.823 -0.324 0.000 0.999 23 V HN 0.996 nan 8.190 nan 0.000 0.447 24 H N 6.072 125.055 119.070 -0.146 0.000 2.717 24 H HA 0.607 5.163 4.556 -0.000 0.000 0.366 24 H C -1.737 173.537 175.328 -0.091 0.000 1.132 24 H CA -1.464 54.518 56.048 -0.110 0.000 1.180 24 H CB 2.336 32.036 29.762 -0.104 0.000 1.678 24 H HN 0.706 nan 8.280 nan 0.000 0.537 25 M N 3.564 122.711 119.600 -0.754 0.000 2.060 25 M HA 0.241 4.721 4.480 -0.000 0.000 0.342 25 M C 0.594 176.421 176.300 -0.789 0.000 1.031 25 M CA -0.721 54.186 55.300 -0.656 0.000 0.981 25 M CB 1.486 33.912 32.600 -0.290 0.000 1.376 25 M HN 0.831 nan 8.290 nan 0.000 0.397 26 G N 4.980 113.246 108.800 -0.890 0.000 2.778 26 G HA2 0.331 4.291 3.960 -0.000 0.000 0.287 26 G HA3 0.331 4.291 3.960 -0.000 0.000 0.287 26 G C 0.246 175.047 174.900 -0.164 0.000 0.747 26 G CA -0.244 44.712 45.100 -0.240 0.000 1.961 26 G HN 0.650 nan 8.290 nan 0.000 0.539 27 I N 0.510 120.962 120.570 -0.195 0.000 3.468 27 I HA 0.384 4.554 4.170 -0.000 0.000 0.276 27 I C 1.512 177.457 176.117 -0.287 0.000 1.182 27 I CA -0.468 60.683 61.300 -0.248 0.000 0.881 27 I CB 0.966 38.798 38.000 -0.280 0.000 1.609 27 I HN 0.298 nan 8.210 nan 0.000 0.780 28 G N 0.065 108.538 108.800 -0.545 0.000 4.144 28 G HA2 0.497 4.457 3.960 -0.000 0.000 0.297 28 G HA3 0.497 4.457 3.960 -0.000 0.000 0.297 28 G C -0.501 174.156 174.900 -0.406 0.000 1.090 28 G CA 0.069 44.938 45.100 -0.386 0.000 0.870 28 G HN 0.872 nan 8.290 nan 0.000 0.532 36 N N 0.437 119.145 118.700 0.012 0.000 2.396 36 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 36 N C 1.438 176.947 175.510 -0.002 0.000 1.015 36 N CA 2.193 55.245 53.050 0.005 0.000 0.893 36 N CB -0.645 37.848 38.487 0.009 0.000 0.956 36 N HN 1.127 nan 8.380 nan 0.000 0.445 37 A N 0.822 123.637 122.820 -0.008 0.000 2.015 37 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 37 A C 2.120 179.689 177.584 -0.026 0.000 1.163 37 A CA 1.028 53.051 52.037 -0.022 0.000 0.646 37 A CB -0.487 18.487 19.000 -0.043 0.000 0.806 37 A HN 0.440 nan 8.150 nan 0.000 0.448 38 E N 0.472 120.658 120.200 -0.023 0.000 2.049 38 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 38 E C 1.398 177.989 176.600 -0.015 0.000 1.007 38 E CA 1.361 57.747 56.400 -0.022 0.000 0.809 38 E CB -0.344 29.345 29.700 -0.018 0.000 0.749 38 E HN 0.602 nan 8.360 nan 0.000 0.450 39 D N 0.927 121.321 120.400 -0.010 0.000 2.192 39 D HA -0.244 4.396 4.640 -0.000 0.000 0.189 39 D C 2.209 178.509 176.300 -0.000 0.000 1.007 39 D CA 1.941 55.939 54.000 -0.004 0.000 0.859 39 D CB -0.595 40.204 40.800 -0.002 0.000 0.936 39 D HN 0.415 nan 8.370 nan 0.000 0.447 40 I N -1.459 119.111 120.570 -0.000 0.000 2.315 40 I HA -0.170 3.999 4.170 -0.000 0.000 0.248 40 I C 2.550 178.676 176.117 0.015 0.000 1.117 40 I CA 0.975 62.280 61.300 0.008 0.000 1.404 40 I CB -0.517 37.486 38.000 0.005 0.000 1.071 40 I HN -0.066 nan 8.210 nan 0.000 0.419 41 L N 1.641 122.864 121.223 -0.001 0.000 2.083 41 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 41 L C 2.842 179.712 176.870 -0.000 0.000 1.083 41 L CA 1.564 56.401 54.840 -0.005 0.000 0.752 41 L CB -0.976 41.062 42.059 -0.035 0.000 0.899 41 L HN 0.438 nan 8.230 nan 0.000 0.433 42 G N -0.449 108.349 108.800 -0.003 0.000 2.422 42 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 42 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 42 G C 1.409 176.319 174.900 0.016 0.000 1.146 42 G CA 0.627 45.726 45.100 -0.001 0.000 0.769 42 G HN 0.438 nan 8.290 nan 0.000 0.547 43 E N -0.322 119.893 120.200 0.025 0.000 2.086 43 E HA 0.112 4.462 4.350 -0.000 0.000 0.190 43 E C 2.323 178.963 176.600 0.066 0.000 0.975 43 E CA 0.100 56.522 56.400 0.036 0.000 0.813 43 E CB -0.064 29.653 29.700 0.027 0.000 0.768 43 E HN 0.428 nan 8.360 nan 0.000 0.457 44 I N 1.624 122.247 120.570 0.089 0.000 2.454 44 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 44 I C 2.157 178.451 176.117 0.294 0.000 1.156 44 I CA 1.596 62.999 61.300 0.172 0.000 1.433 44 I CB 0.019 38.142 38.000 0.205 0.000 1.082 44 I HN 0.240 nan 8.210 nan 0.000 0.432 45 T N -3.462 111.188 114.554 0.159 0.000 3.111 45 T HA 0.370 4.720 4.350 -0.000 0.000 0.236 45 T C 1.413 176.155 174.700 0.069 0.000 0.984 45 T CA 0.602 62.759 62.100 0.095 0.000 1.195 45 T CB 0.545 69.346 68.868 -0.110 0.000 0.929 45 T HN 0.345 nan 8.240 nan 0.000 0.431 46 G N 1.444 110.262 108.800 0.030 0.000 2.234 46 G HA2 0.018 3.978 3.960 -0.000 0.000 0.153 46 G HA3 0.018 3.978 3.960 -0.000 0.000 0.153 46 G C -0.234 174.667 174.900 0.002 0.000 1.013 46 G CA 0.039 45.152 45.100 0.023 0.000 0.712 46 G HN 1.026 nan 8.290 nan 0.000 0.491 47 Q N -0.312 119.480 119.800 -0.014 0.000 2.391 47 Q HA 0.728 5.068 4.340 -0.000 0.000 0.279 47 Q C 0.014 175.998 176.000 -0.026 0.000 1.028 47 Q CA -1.282 54.509 55.803 -0.020 0.000 0.836 47 Q CB 1.000 29.721 28.738 -0.027 0.000 1.414 47 Q HN 0.172 nan 8.270 nan 0.000 0.397 48 M N 2.226 121.813 119.600 -0.021 0.000 2.226 48 M HA 0.060 4.540 4.480 -0.000 0.000 0.352 48 M C -2.029 174.254 176.300 -0.030 0.000 1.226 48 M CA -0.352 54.935 55.300 -0.022 0.000 0.943 48 M CB -0.375 32.215 32.600 -0.018 0.000 1.805 48 M HN 0.515 nan 8.290 nan 0.000 0.465 49 P HA 0.442 nan 4.420 nan 0.000 0.280 49 P C -1.156 176.129 177.300 -0.025 0.000 1.272 49 P CA -0.638 62.443 63.100 -0.032 0.000 0.819 49 P CB 0.979 32.661 31.700 -0.030 0.000 1.122 50 V N 1.948 121.849 119.914 -0.022 0.000 2.604 50 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 50 V C 0.376 176.464 176.094 -0.009 0.000 1.043 50 V CA -0.904 61.386 62.300 -0.017 0.000 0.888 50 V CB 1.744 33.554 31.823 -0.021 0.000 0.995 50 V HN 0.475 nan 8.190 nan 0.000 0.429 51 R N 2.217 122.711 120.500 -0.009 0.000 2.811 51 R HA 0.226 4.566 4.340 -0.000 0.000 0.265 51 R C -0.154 176.146 176.300 0.000 0.000 1.026 51 R CA 0.130 56.227 56.100 -0.005 0.000 1.142 51 R CB 0.049 30.344 30.300 -0.008 0.000 1.027 51 R HN 0.669 nan 8.270 nan 0.000 0.465 52 T N 3.157 117.715 114.554 0.006 0.000 3.064 52 T HA 0.225 4.575 4.350 -0.000 0.000 0.367 52 T C 0.010 174.711 174.700 0.001 0.000 1.202 52 T CA -0.622 61.485 62.100 0.012 0.000 1.133 52 T CB 0.778 69.679 68.868 0.054 0.000 1.074 52 T HN 0.222 nan 8.240 nan 0.000 0.519 53 K N 1.615 122.011 120.400 -0.006 0.000 2.230 53 K HA 0.677 4.997 4.320 -0.000 0.000 0.253 53 K C 0.214 176.810 176.600 -0.008 0.000 1.008 53 K CA -0.483 55.800 56.287 -0.008 0.000 0.910 53 K CB 0.583 33.077 32.500 -0.009 0.000 0.994 53 K HN 0.567 nan 8.250 nan 0.000 0.495 54 A N 1.470 124.287 122.820 -0.006 0.000 2.423 54 A HA 0.504 4.824 4.320 -0.000 0.000 0.304 54 A C -1.050 176.532 177.584 -0.003 0.000 1.104 54 A CA -0.815 51.219 52.037 -0.005 0.000 0.757 54 A CB 1.115 20.114 19.000 -0.001 0.000 1.313 54 A HN 0.610 nan 8.150 nan 0.000 0.423 55 K N 0.755 121.154 120.400 -0.003 0.000 2.208 55 K HA 0.723 5.043 4.320 -0.000 0.000 0.247 55 K C -0.902 175.701 176.600 0.005 0.000 0.953 55 K CA -0.678 55.608 56.287 -0.001 0.000 0.837 55 K CB 1.577 34.075 32.500 -0.005 0.000 1.131 55 K HN 0.789 nan 8.250 nan 0.000 0.431 56 R N -0.263 120.242 120.500 0.008 0.000 0.993 56 R HA -0.118 4.222 4.340 -0.000 0.000 0.431 56 R C -1.055 175.257 176.300 0.020 0.000 1.365 56 R CA 0.313 56.420 56.100 0.012 0.000 1.251 56 R CB -0.946 29.361 30.300 0.011 0.000 3.538 56 R HN 0.659 nan 8.270 nan 0.000 0.512 57 T N 2.547 117.116 114.554 0.025 0.000 2.767 57 T HA 0.562 4.912 4.350 -0.000 0.000 0.288 57 T C -0.210 174.513 174.700 0.039 0.000 0.963 57 T CA -0.533 61.589 62.100 0.037 0.000 1.019 57 T CB 1.216 70.106 68.868 0.036 0.000 0.923 57 T HN 0.285 nan 8.240 nan 0.000 0.468 58 V N 2.038 121.983 119.914 0.053 0.000 3.078 58 V HA 0.534 4.653 4.120 -0.000 0.000 0.311 58 V C 1.502 177.636 176.094 0.066 0.000 1.138 58 V CA -0.804 61.525 62.300 0.049 0.000 1.007 58 V CB 2.042 33.889 31.823 0.040 0.000 1.045 58 V HN 0.895 nan 8.190 nan 0.000 0.432 59 G N 0.759 109.586 108.800 0.046 0.000 2.475 59 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 59 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 59 G C 0.645 175.587 174.900 0.069 0.000 1.125 59 G CA 1.008 46.130 45.100 0.038 0.000 0.755 59 G HN 0.940 nan 8.290 nan 0.000 0.565 60 E N -0.031 120.221 120.200 0.087 0.000 3.187 60 E HA 0.128 4.478 4.350 -0.000 0.000 0.297 60 E C 0.277 177.008 176.600 0.219 0.000 1.515 60 E CA -0.751 55.721 56.400 0.120 0.000 1.641 60 E CB -1.219 28.533 29.700 0.086 0.000 1.314 60 E HN 0.440 nan 8.360 nan 0.000 0.462 61 F N 1.150 121.114 119.950 0.023 0.000 3.054 61 F HA -0.286 4.241 4.527 -0.000 0.000 0.264 61 F C -0.206 175.611 175.800 0.029 0.000 0.956 61 F CA 0.328 58.342 58.000 0.024 0.000 0.882 61 F CB -0.282 38.734 39.000 0.025 0.000 0.841 61 F HN 0.302 nan 8.300 nan 0.000 0.720 62 D N 1.547 122.083 120.400 0.226 0.000 2.551 62 D HA 0.254 4.894 4.640 -0.000 0.000 0.294 62 D C 0.890 177.250 176.300 0.100 0.000 1.201 62 D CA -0.247 53.818 54.000 0.109 0.000 0.941 62 D CB -0.171 40.672 40.800 0.072 0.000 0.995 62 D HN 0.436 nan 8.370 nan 0.000 0.502 63 I N -1.105 119.537 120.570 0.121 0.000 3.708 63 I HA 0.340 4.510 4.170 -0.000 0.000 0.302 63 I C 1.113 177.263 176.117 0.055 0.000 1.255 63 I CA -0.520 60.837 61.300 0.095 0.000 1.362 63 I CB 0.038 38.117 38.000 0.132 0.000 1.100 63 I HN -0.064 nan 8.210 nan 0.000 0.434 64 R N 2.989 123.512 120.500 0.037 0.000 2.458 64 R HA -0.065 4.275 4.340 -0.000 0.000 0.303 64 R C 1.168 177.474 176.300 0.011 0.000 1.013 64 R CA 0.361 56.469 56.100 0.014 0.000 1.026 64 R CB 0.600 30.893 30.300 -0.012 0.000 0.948 64 R HN 0.472 nan 8.270 nan 0.000 0.417 65 E N 3.314 123.520 120.200 0.010 0.000 1.998 65 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 65 E C 0.291 176.892 176.600 0.001 0.000 0.994 65 E CA 1.144 57.547 56.400 0.006 0.000 0.835 65 E CB -0.254 29.449 29.700 0.006 0.000 0.786 65 E HN 0.765 nan 8.360 nan 0.000 0.467 66 G N 1.380 110.179 108.800 -0.002 0.000 2.367 66 G HA2 0.293 4.253 3.960 -0.000 0.000 0.280 66 G HA3 0.293 4.253 3.960 -0.000 0.000 0.280 66 G C -1.234 173.662 174.900 -0.007 0.000 1.175 66 G CA 0.186 45.283 45.100 -0.005 0.000 1.001 66 G HN 0.457 nan 8.290 nan 0.000 0.437 67 D N 1.609 122.004 120.400 -0.008 0.000 2.795 67 D HA 0.240 4.880 4.640 -0.000 0.000 0.206 67 D C -3.287 173.007 176.300 -0.009 0.000 1.278 67 D CA -1.757 52.236 54.000 -0.011 0.000 0.839 67 D CB 1.085 41.877 40.800 -0.014 0.000 1.700 67 D HN 0.076 nan 8.370 nan 0.000 0.549 68 P HA 0.315 nan 4.420 nan 0.000 0.267 68 P C 0.118 177.413 177.300 -0.009 0.000 1.209 68 P CA -0.048 63.048 63.100 -0.007 0.000 0.763 68 P CB 0.521 32.218 31.700 -0.004 0.000 0.816 69 I N 2.601 123.161 120.570 -0.018 0.000 3.336 69 I HA 0.401 4.571 4.170 -0.000 0.000 0.323 69 I C 0.534 176.619 176.117 -0.052 0.000 1.520 69 I CA -0.140 61.133 61.300 -0.045 0.000 0.959 69 I CB 0.624 38.603 38.000 -0.035 0.000 1.463 69 I HN 0.542 nan 8.210 nan 0.000 0.571 70 G N 1.389 110.166 108.800 -0.038 0.000 2.359 70 G HA2 0.510 4.470 3.960 -0.000 0.000 0.314 70 G HA3 0.510 4.470 3.960 -0.000 0.000 0.314 70 G C -1.881 173.020 174.900 0.001 0.000 1.364 70 G CA -0.096 44.979 45.100 -0.043 0.000 0.978 70 G HN 0.337 nan 8.290 nan 0.000 0.615 71 A N -0.246 122.569 122.820 -0.009 0.000 2.532 71 A HA 1.046 5.366 4.320 -0.000 0.000 0.290 71 A C -0.304 177.313 177.584 0.054 0.000 1.143 71 A CA 0.224 52.270 52.037 0.015 0.000 0.728 71 A CB 2.081 21.069 19.000 -0.021 0.000 1.317 71 A HN 1.820 nan 8.150 nan 0.000 0.414 72 K N -0.946 119.475 120.400 0.035 0.000 2.522 72 K HA 0.833 5.153 4.320 -0.000 0.000 0.275 72 K C -1.865 174.714 176.600 -0.036 0.000 1.006 72 K CA -0.816 55.491 56.287 0.033 0.000 0.890 72 K CB 2.122 34.642 32.500 0.034 0.000 1.475 72 K HN 0.617 nan 8.250 nan 0.000 0.441 73 V N 0.988 120.856 119.914 -0.076 0.000 2.655 73 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 73 V C -0.971 175.037 176.094 -0.143 0.000 1.082 73 V CA -0.736 61.498 62.300 -0.110 0.000 0.899 73 V CB 1.760 33.497 31.823 -0.142 0.000 1.014 73 V HN 0.967 nan 8.190 nan 0.000 0.429 74 T N 3.560 118.047 114.554 -0.112 0.000 2.743 74 T HA 0.788 5.138 4.350 -0.000 0.000 0.292 74 T C -0.575 174.059 174.700 -0.110 0.000 0.972 74 T CA -0.451 61.582 62.100 -0.112 0.000 0.967 74 T CB 0.635 69.457 68.868 -0.076 0.000 0.926 74 T HN 0.381 nan 8.240 nan 0.000 0.459 75 L N 3.626 124.766 121.223 -0.138 0.000 2.317 75 L HA 0.667 5.007 4.340 -0.000 0.000 0.281 75 L C 0.626 177.459 176.870 -0.062 0.000 1.024 75 L CA -1.009 53.765 54.840 -0.111 0.000 0.810 75 L CB 1.538 43.495 42.059 -0.169 0.000 1.240 75 L HN 0.546 nan 8.230 nan 0.000 0.427 76 R N 1.942 122.422 120.500 -0.033 0.000 2.686 76 R HA 0.456 4.796 4.340 -0.000 0.000 0.283 76 R C -0.940 175.363 176.300 0.006 0.000 0.978 76 R CA -0.792 55.302 56.100 -0.011 0.000 0.897 76 R CB 2.039 32.334 30.300 -0.009 0.000 1.192 76 R HN 0.728 nan 8.270 nan 0.000 0.457 77 D N 0.946 121.357 120.400 0.018 0.000 3.775 77 D HA -0.241 4.399 4.640 -0.000 0.000 0.161 77 D C 0.805 177.126 176.300 0.035 0.000 1.031 77 D CA 1.494 55.510 54.000 0.027 0.000 1.081 77 D CB -0.260 40.552 40.800 0.019 0.000 0.557 77 D HN 0.725 nan 8.370 nan 0.000 0.607 78 E N 0.096 120.314 120.200 0.031 0.000 2.085 78 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 78 E C 2.153 178.780 176.600 0.044 0.000 0.994 78 E CA 1.272 57.692 56.400 0.034 0.000 0.801 78 E CB -0.148 29.568 29.700 0.026 0.000 0.743 78 E HN 0.341 nan 8.360 nan 0.000 0.453 79 M N 0.296 119.917 119.600 0.036 0.000 2.260 79 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 79 M C 2.314 178.654 176.300 0.067 0.000 1.066 79 M CA 1.232 56.556 55.300 0.041 0.000 1.082 79 M CB -0.829 31.776 32.600 0.009 0.000 1.388 79 M HN 0.144 nan 8.290 nan 0.000 0.419 80 A N -0.182 122.673 122.820 0.059 0.000 1.903 80 A HA -0.074 4.246 4.320 -0.000 0.000 0.213 80 A C 2.069 179.749 177.584 0.160 0.000 1.185 80 A CA 0.917 53.007 52.037 0.087 0.000 0.628 80 A CB -0.332 18.698 19.000 0.050 0.000 0.830 80 A HN 0.500 nan 8.150 nan 0.000 0.446 81 E N 0.214 120.479 120.200 0.108 0.000 2.006 81 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 81 E C 1.781 178.426 176.600 0.075 0.000 0.993 81 E CA 1.217 57.666 56.400 0.081 0.000 0.808 81 E CB -0.320 29.402 29.700 0.037 0.000 0.764 81 E HN 0.647 nan 8.360 nan 0.000 0.449 82 E N -0.072 120.168 120.200 0.066 0.000 2.339 82 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 82 E C 1.668 178.322 176.600 0.091 0.000 1.015 82 E CA 0.866 57.298 56.400 0.053 0.000 0.841 82 E CB -0.157 29.576 29.700 0.055 0.000 0.754 82 E HN 0.224 nan 8.360 nan 0.000 0.508 83 F N 0.392 120.344 119.950 0.004 0.000 2.243 83 F HA 0.060 4.587 4.527 -0.000 0.000 0.287 83 F C 1.862 177.686 175.800 0.040 0.000 1.067 83 F CA 0.537 58.547 58.000 0.017 0.000 1.304 83 F CB -0.033 38.975 39.000 0.013 0.000 1.087 83 F HN -0.151 nan 8.300 nan 0.000 0.513 84 L N 0.445 121.770 121.223 0.169 0.000 2.265 84 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 84 L C 1.772 178.618 176.870 -0.040 0.000 1.117 84 L CA 0.978 55.877 54.840 0.098 0.000 0.782 84 L CB -0.687 41.494 42.059 0.203 0.000 0.914 84 L HN 0.272 nan 8.230 nan 0.000 0.441 85 Q N -0.561 119.193 119.800 -0.076 0.000 2.547 85 Q HA -0.085 4.255 4.340 -0.000 0.000 0.217 85 Q C 1.179 177.109 176.000 -0.117 0.000 0.978 85 Q CA 1.267 56.998 55.803 -0.121 0.000 0.962 85 Q CB -0.014 28.646 28.738 -0.129 0.000 0.990 85 Q HN 0.655 nan 8.270 nan 0.000 0.538 86 T N -6.565 107.896 114.554 -0.156 0.000 3.265 86 T HA 0.243 4.593 4.350 -0.000 0.000 0.263 86 T C 1.648 176.244 174.700 -0.173 0.000 0.862 86 T CA 0.239 62.243 62.100 -0.160 0.000 0.900 86 T CB -0.291 68.462 68.868 -0.193 0.000 1.260 86 T HN 0.116 nan 8.240 nan 0.000 0.547 87 A N 2.523 125.188 122.820 -0.258 0.000 1.832 87 A HA 0.238 4.558 4.320 -0.000 0.000 0.214 87 A C 2.209 179.841 177.584 0.080 0.000 1.200 87 A CA 1.550 53.537 52.037 -0.082 0.000 0.610 87 A CB -1.188 17.788 19.000 -0.040 0.000 0.842 87 A HN 0.431 nan 8.150 nan 0.000 0.444 88 L N -0.322 120.910 121.223 0.014 0.000 1.991 88 L HA -0.222 4.118 4.340 -0.000 0.000 0.221 88 L C -0.300 176.483 176.870 -0.145 0.000 1.079 88 L CA 2.213 56.953 54.840 -0.168 0.000 0.778 88 L CB -1.929 40.089 42.059 -0.068 0.000 0.893 88 L HN 0.243 nan 8.230 nan 0.000 0.437 89 P HA -0.191 nan 4.420 nan 0.000 0.217 89 P C 1.514 178.791 177.300 -0.039 0.000 1.148 89 P CA 1.410 64.482 63.100 -0.047 0.000 0.834 89 P CB -0.020 31.662 31.700 -0.031 0.000 0.783 90 L N -2.790 118.420 121.223 -0.022 0.000 2.612 90 L HA 0.241 4.581 4.340 -0.000 0.000 0.230 90 L C 0.930 177.822 176.870 0.036 0.000 1.140 90 L CA -0.404 54.448 54.840 0.020 0.000 0.896 90 L CB -0.475 41.615 42.059 0.051 0.000 1.065 90 L HN -0.078 nan 8.230 nan 0.000 0.447 91 A N -0.161 122.624 122.820 -0.058 0.000 2.413 91 A HA 0.605 4.925 4.320 -0.000 0.000 0.307 91 A C 0.160 177.681 177.584 -0.104 0.000 1.087 91 A CA -0.503 51.474 52.037 -0.100 0.000 0.750 91 A CB 1.493 20.219 19.000 -0.458 0.000 1.296 91 A HN 0.225 nan 8.150 nan 0.000 0.423 92 E N 1.051 121.220 120.200 -0.052 0.000 2.419 92 E HA 0.237 4.587 4.350 -0.000 0.000 0.197 92 E C 0.047 176.630 176.600 -0.028 0.000 0.920 92 E CA -0.458 55.920 56.400 -0.037 0.000 1.085 92 E CB -0.337 29.358 29.700 -0.007 0.000 1.084 92 E HN 0.597 nan 8.360 nan 0.000 0.490 93 L N 1.388 122.617 121.223 0.009 0.000 2.594 93 L HA -0.072 4.268 4.340 -0.000 0.000 0.323 93 L C 0.206 177.115 176.870 0.065 0.000 1.306 93 L CA 0.666 55.535 54.840 0.048 0.000 0.841 93 L CB -0.135 41.978 42.059 0.090 0.000 1.055 93 L HN 0.379 nan 8.230 nan 0.000 0.565 94 A N -0.132 122.768 122.820 0.134 0.000 2.452 94 A HA 0.559 4.879 4.320 -0.000 0.000 0.294 94 A C -0.354 177.368 177.584 0.230 0.000 1.010 94 A CA -0.228 51.962 52.037 0.256 0.000 0.613 94 A CB 0.276 19.323 19.000 0.079 0.000 1.363 94 A HN 1.087 nan 8.150 nan 0.000 0.463 95 T N -1.601 113.078 114.554 0.208 0.000 0.541 95 T HA 0.241 4.591 4.350 -0.000 0.000 0.774 95 T C 1.374 176.199 174.700 0.209 0.000 0.992 95 T CA 1.771 63.937 62.100 0.110 0.000 4.077 95 T CB -1.899 66.970 68.868 0.003 0.000 2.303 95 T HN 3.038 nan 8.240 nan 0.000 0.398 96 S N -0.028 115.770 115.700 0.164 0.000 2.158 96 S HA -0.499 3.971 4.470 -0.000 0.000 0.217 96 S C 1.254 175.964 174.600 0.183 0.000 1.174 96 S CA 2.379 60.665 58.200 0.144 0.000 1.743 96 S CB -1.815 61.444 63.200 0.098 0.000 2.357 96 S HN 1.710 nan 8.310 nan 0.000 0.601 97 Q N 0.327 120.266 119.800 0.233 0.000 2.373 97 Q HA 0.398 4.738 4.340 -0.000 0.000 0.206 97 Q C -0.547 175.539 176.000 0.143 0.000 0.942 97 Q CA -0.183 55.726 55.803 0.177 0.000 0.953 97 Q CB -0.032 28.801 28.738 0.158 0.000 1.022 97 Q HN 0.673 nan 8.270 nan 0.000 0.502 98 F N -0.044 119.975 119.950 0.115 0.000 2.470 98 F HA 0.282 4.809 4.527 -0.000 0.000 0.329 98 F C 0.501 176.369 175.800 0.114 0.000 1.072 98 F CA -1.063 57.023 58.000 0.143 0.000 0.989 98 F CB 1.336 40.386 39.000 0.084 0.000 1.193 98 F HN -0.041 nan 8.300 nan 0.000 0.481 99 D N 0.487 121.041 120.400 0.257 0.000 2.363 99 D HA 0.078 4.718 4.640 -0.000 0.000 0.240 99 D C 0.159 176.561 176.300 0.170 0.000 1.236 99 D CA 0.347 54.447 54.000 0.168 0.000 0.927 99 D CB 0.721 41.598 40.800 0.129 0.000 1.150 99 D HN 0.483 nan 8.370 nan 0.000 0.458 100 D N -1.065 119.402 120.400 0.112 0.000 2.349 100 D HA 0.041 4.681 4.640 -0.000 0.000 0.215 100 D C 0.560 176.911 176.300 0.084 0.000 1.016 100 D CA 0.570 54.625 54.000 0.092 0.000 0.870 100 D CB 0.365 41.205 40.800 0.067 0.000 0.917 100 D HN 0.196 nan 8.370 nan 0.000 0.524 101 T N -1.019 113.590 114.554 0.091 0.000 3.085 101 T HA 0.387 4.737 4.350 -0.000 0.000 0.264 101 T C 1.328 176.081 174.700 0.088 0.000 1.019 101 T CA 0.149 62.293 62.100 0.073 0.000 0.910 101 T CB 0.841 69.744 68.868 0.057 0.000 1.059 101 T HN 0.215 nan 8.240 nan 0.000 0.542 102 G N 2.135 111.027 108.800 0.153 0.000 2.142 102 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.225 102 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.225 102 G C -0.268 174.817 174.900 0.308 0.000 1.015 102 G CA -0.474 44.762 45.100 0.227 0.000 0.716 102 G HN 0.568 nan 8.290 nan 0.000 0.508 103 N N -0.863 117.995 118.700 0.263 0.000 2.525 103 N HA 0.897 5.637 4.740 -0.000 0.000 0.288 103 N C -0.538 175.075 175.510 0.172 0.000 1.242 103 N CA -0.529 52.641 53.050 0.200 0.000 0.905 103 N CB 1.346 39.862 38.487 0.048 0.000 1.258 103 N HN 0.653 nan 8.380 nan 0.000 0.551 104 F N -2.287 117.532 119.950 -0.219 0.000 2.704 104 F HA 0.495 5.022 4.527 -0.000 0.000 0.312 104 F C -1.369 174.343 175.800 -0.147 0.000 1.108 104 F CA -0.948 56.807 58.000 -0.409 0.000 1.005 104 F CB 1.143 39.422 39.000 -1.202 0.000 1.277 104 F HN 0.291 nan 8.300 nan 0.000 0.445 105 S N 3.340 118.953 115.700 -0.144 0.000 2.500 105 S HA 0.891 5.361 4.470 -0.000 0.000 0.301 105 S C -1.189 173.462 174.600 0.084 0.000 1.092 105 S CA -0.508 57.599 58.200 -0.155 0.000 1.030 105 S CB 0.948 64.066 63.200 -0.137 0.000 1.031 105 S HN 0.962 nan 8.310 nan 0.000 0.483 106 F N 1.552 121.468 119.950 -0.055 0.000 2.629 106 F HA 0.982 5.509 4.527 -0.000 0.000 0.316 106 F C 0.183 175.998 175.800 0.026 0.000 1.081 106 F CA -0.209 57.808 58.000 0.029 0.000 0.954 106 F CB 0.904 39.966 39.000 0.103 0.000 1.337 106 F HN 1.022 nan 8.300 nan 0.000 0.474 129 D N 4.011 124.352 120.400 -0.098 0.000 2.217 129 D HA 0.640 5.280 4.640 -0.000 0.000 0.248 129 D C -0.803 175.375 176.300 -0.203 0.000 1.008 129 D CA -0.224 53.705 54.000 -0.119 0.000 0.914 129 D CB 3.028 43.827 40.800 -0.002 0.000 1.182 129 D HN 0.245 nan 8.370 nan 0.000 0.451 130 V N 1.705 121.374 119.914 -0.408 0.000 2.509 130 V HA 0.216 4.336 4.120 -0.000 0.000 0.289 130 V C -0.362 175.381 176.094 -0.585 0.000 1.026 130 V CA -0.609 61.388 62.300 -0.506 0.000 0.872 130 V CB 1.799 33.209 31.823 -0.688 0.000 1.017 130 V HN 0.564 nan 8.190 nan 0.000 0.436 131 T N 3.318 117.650 114.554 -0.371 0.000 2.859 131 T HA 0.730 5.080 4.350 -0.000 0.000 0.281 131 T C -0.366 174.126 174.700 -0.346 0.000 1.005 131 T CA -0.698 61.182 62.100 -0.366 0.000 1.025 131 T CB 2.215 70.933 68.868 -0.249 0.000 0.977 131 T HN 0.271 nan 8.240 nan 0.000 0.458 132 V N 2.979 122.603 119.914 -0.484 0.000 2.407 132 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 132 V C -0.004 175.973 176.094 -0.194 0.000 1.018 132 V CA -0.954 61.146 62.300 -0.334 0.000 0.842 132 V CB 1.291 32.847 31.823 -0.445 0.000 0.996 132 V HN 0.927 nan 8.190 nan 0.000 0.426 133 N N 4.914 123.552 118.700 -0.103 0.000 2.422 133 N HA 0.643 5.383 4.740 -0.000 0.000 0.266 133 N C -1.231 174.246 175.510 -0.054 0.000 1.007 133 N CA -0.539 52.464 53.050 -0.080 0.000 0.941 133 N CB 0.946 39.372 38.487 -0.101 0.000 1.115 133 N HN 0.570 nan 8.380 nan 0.000 0.492 134 L N 3.222 124.426 121.223 -0.032 0.000 2.342 134 L HA 0.770 5.110 4.340 -0.000 0.000 0.271 134 L C -0.401 176.371 176.870 -0.163 0.000 1.008 134 L CA -0.823 53.987 54.840 -0.050 0.000 0.818 134 L CB 1.886 43.995 42.059 0.084 0.000 1.296 134 L HN 0.287 nan 8.230 nan 0.000 0.427 135 V N 1.706 121.479 119.914 -0.234 0.000 3.301 135 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 135 V C -1.547 174.402 176.094 -0.241 0.000 1.549 135 V CA -0.777 61.359 62.300 -0.274 0.000 1.061 135 V CB 2.875 34.398 31.823 -0.499 0.000 1.154 135 V HN 0.874 nan 8.190 nan 0.000 0.466 136 R N 2.262 122.642 120.500 -0.199 0.000 2.598 136 R HA 0.569 4.909 4.340 -0.000 0.000 0.279 136 R C -2.145 174.145 176.300 -0.017 0.000 0.984 136 R CA -1.453 54.547 56.100 -0.166 0.000 0.999 136 R CB 0.487 30.612 30.300 -0.292 0.000 1.114 136 R HN 0.438 nan 8.270 nan 0.000 0.493 137 P HA -0.293 nan 4.420 nan 0.000 0.236 137 P C 0.833 178.207 177.300 0.124 0.000 1.128 137 P CA 2.357 65.491 63.100 0.057 0.000 0.971 137 P CB -0.089 31.634 31.700 0.038 0.000 0.766 138 G N -3.210 105.723 108.800 0.221 0.000 3.562 138 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.279 138 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.279 138 G C 0.664 175.687 174.900 0.205 0.000 1.314 138 G CA -0.267 44.938 45.100 0.174 0.000 1.189 138 G HN 0.200 nan 8.290 nan 0.000 0.562 139 Y N 1.022 121.359 120.300 0.063 0.000 2.314 139 Y HA -0.040 4.510 4.550 -0.000 0.000 0.293 139 Y C 2.631 178.544 175.900 0.023 0.000 1.129 139 Y CA 1.040 59.166 58.100 0.044 0.000 1.201 139 Y CB 0.091 38.564 38.460 0.022 0.000 0.999 139 Y HN 0.333 nan 8.280 nan 0.000 0.541 140 R N -0.254 120.290 120.500 0.074 0.000 2.249 140 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 140 R C 1.605 177.851 176.300 -0.091 0.000 1.121 140 R CA 1.368 57.455 56.100 -0.022 0.000 0.997 140 R CB -0.475 29.835 30.300 0.017 0.000 0.867 140 R HN 0.309 nan 8.270 nan 0.000 0.465 141 V N 0.898 120.763 119.914 -0.081 0.000 2.469 141 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 141 V C 2.256 178.268 176.094 -0.138 0.000 1.064 141 V CA 1.979 64.228 62.300 -0.085 0.000 1.066 141 V CB -0.408 31.380 31.823 -0.058 0.000 0.667 141 V HN 0.563 nan 8.190 nan 0.000 0.461 142 A N -1.655 121.012 122.820 -0.255 0.000 2.267 142 A HA 0.106 4.426 4.320 -0.000 0.000 0.213 142 A C 1.981 179.392 177.584 -0.289 0.000 1.192 142 A CA 0.322 52.181 52.037 -0.297 0.000 0.851 142 A CB 0.027 18.771 19.000 -0.428 0.000 0.881 142 A HN 0.338 nan 8.150 nan 0.000 0.494 143 K N 0.263 120.499 120.400 -0.272 0.000 2.380 143 K HA 0.103 4.423 4.320 -0.000 0.000 0.198 143 K C 0.704 177.250 176.600 -0.090 0.000 1.070 143 K CA 0.089 56.274 56.287 -0.171 0.000 1.040 143 K CB 0.321 32.734 32.500 -0.144 0.000 0.903 143 K HN 0.753 nan 8.250 nan 0.000 0.549 144 R N 0.670 121.120 120.500 -0.083 0.000 2.652 144 R HA 0.198 4.538 4.340 -0.000 0.000 0.271 144 R C 0.130 176.402 176.300 -0.047 0.000 1.129 144 R CA -0.327 55.742 56.100 -0.051 0.000 1.200 144 R CB 0.397 30.670 30.300 -0.044 0.000 1.146 144 R HN -0.295 nan 8.270 nan 0.000 0.581 145 D N 0.243 120.623 120.400 -0.034 0.000 2.146 145 D HA -0.023 4.617 4.640 -0.000 0.000 0.209 145 D C -0.147 176.136 176.300 -0.028 0.000 0.973 145 D CA 1.248 55.230 54.000 -0.029 0.000 0.860 145 D CB 0.017 40.804 40.800 -0.022 0.000 1.015 145 D HN 0.396 nan 8.370 nan 0.000 0.465 146 K N 0.708 121.093 120.400 -0.025 0.000 2.326 146 K HA 0.448 4.768 4.320 -0.000 0.000 0.275 146 K C 0.544 177.128 176.600 -0.027 0.000 1.018 146 K CA 0.209 56.482 56.287 -0.023 0.000 0.962 146 K CB 0.897 33.386 32.500 -0.019 0.000 0.953 146 K HN 0.064 nan 8.250 nan 0.000 0.475 147 A N 1.450 124.255 122.820 -0.025 0.000 2.714 147 A HA -0.235 4.085 4.320 -0.000 0.000 0.305 147 A C 0.644 178.207 177.584 -0.034 0.000 1.520 147 A CA 1.084 53.105 52.037 -0.026 0.000 0.879 147 A CB -2.438 16.548 19.000 -0.024 0.000 0.976 147 A HN 0.858 nan 8.150 nan 0.000 0.487 148 S N -1.489 114.187 115.700 -0.040 0.000 2.572 148 S HA 0.545 5.015 4.470 -0.000 0.000 0.267 148 S C 0.162 174.731 174.600 -0.051 0.000 1.361 148 S CA 0.704 58.872 58.200 -0.054 0.000 1.009 148 S CB 1.041 64.205 63.200 -0.061 0.000 0.888 148 S HN 1.222 nan 8.310 nan 0.000 0.553 149 R N -0.532 119.930 120.500 -0.063 0.000 2.690 149 R HA 0.487 4.827 4.340 -0.000 0.000 0.269 149 R C -1.182 175.083 176.300 -0.059 0.000 1.037 149 R CA -0.274 55.796 56.100 -0.050 0.000 0.877 149 R CB 1.865 32.141 30.300 -0.040 0.000 1.255 149 R HN 0.810 nan 8.270 nan 0.000 0.467 150 S N 2.261 117.939 115.700 -0.036 0.000 2.562 150 S HA 0.415 4.885 4.470 -0.000 0.000 0.275 150 S C 0.115 174.716 174.600 0.001 0.000 1.281 150 S CA -0.676 57.509 58.200 -0.025 0.000 1.045 150 S CB 0.419 63.615 63.200 -0.006 0.000 0.962 150 S HN 0.384 nan 8.310 nan 0.000 0.503 151 I N 5.496 126.084 120.570 0.031 0.000 2.533 151 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 151 I C -1.929 174.246 176.117 0.097 0.000 1.109 151 I CA -2.261 59.095 61.300 0.094 0.000 1.412 151 I CB -0.083 38.032 38.000 0.191 0.000 1.396 151 I HN 0.472 nan 8.210 nan 0.000 0.543 152 P HA 0.036 nan 4.420 nan 0.000 0.266 152 P C 1.186 178.548 177.300 0.104 0.000 1.195 152 P CA 0.059 63.208 63.100 0.081 0.000 0.768 152 P CB 0.435 32.175 31.700 0.067 0.000 0.838 153 T N 0.613 115.212 114.554 0.075 0.000 2.721 153 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 153 T C 1.290 176.035 174.700 0.076 0.000 1.038 153 T CA 1.490 63.632 62.100 0.068 0.000 1.145 153 T CB -0.572 68.326 68.868 0.050 0.000 0.858 153 T HN 0.240 nan 8.240 nan 0.000 0.459 154 K N 0.561 121.012 120.400 0.085 0.000 2.097 154 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 154 K C 2.174 178.848 176.600 0.123 0.000 1.049 154 K CA 1.426 57.768 56.287 0.090 0.000 0.933 154 K CB -0.713 31.840 32.500 0.089 0.000 0.717 154 K HN 0.554 nan 8.250 nan 0.000 0.442 155 H N 0.612 119.707 119.070 0.043 0.000 2.547 155 H HA 0.170 4.726 4.556 -0.000 0.000 0.266 155 H C -0.006 175.353 175.328 0.052 0.000 0.988 155 H CA -0.016 56.061 56.048 0.048 0.000 1.147 155 H CB 0.250 30.042 29.762 0.049 0.000 1.365 155 H HN -0.083 nan 8.280 nan 0.000 0.589 156 R N 0.117 120.643 120.500 0.044 0.000 2.652 156 R HA 0.162 4.502 4.340 -0.000 0.000 0.271 156 R C -0.600 175.676 176.300 -0.039 0.000 1.129 156 R CA -0.817 55.291 56.100 0.014 0.000 1.200 156 R CB 0.427 30.758 30.300 0.052 0.000 1.146 156 R HN 0.146 nan 8.270 nan 0.000 0.581 157 L N 1.807 123.012 121.223 -0.030 0.000 2.296 157 L HA 0.308 4.648 4.340 -0.000 0.000 0.286 157 L C -0.705 176.175 176.870 0.017 0.000 1.023 157 L CA -0.289 54.534 54.840 -0.029 0.000 0.812 157 L CB 1.013 43.045 42.059 -0.046 0.000 1.223 157 L HN 0.430 nan 8.230 nan 0.000 0.421 158 N N 5.479 124.190 118.700 0.019 0.000 2.463 158 N HA 0.406 5.146 4.740 -0.000 0.000 0.270 158 N C -1.965 173.572 175.510 0.046 0.000 1.205 158 N CA -1.219 51.851 53.050 0.033 0.000 0.974 158 N CB 0.488 38.987 38.487 0.019 0.000 1.197 158 N HN 0.378 nan 8.380 nan 0.000 0.504 159 P HA -0.197 nan 4.420 nan 0.000 0.216 159 P C 0.589 177.850 177.300 -0.066 0.000 1.153 159 P CA 1.604 64.738 63.100 0.057 0.000 0.858 159 P CB 0.138 31.873 31.700 0.058 0.000 0.789 160 A N 0.258 123.043 122.820 -0.059 0.000 1.845 160 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 160 A C 1.994 179.543 177.584 -0.059 0.000 1.195 160 A CA 2.093 54.079 52.037 -0.085 0.000 0.616 160 A CB -1.607 17.363 19.000 -0.049 0.000 0.832 160 A HN 0.120 nan 8.150 nan 0.000 0.443 161 D N 0.049 120.441 120.400 -0.014 0.000 2.354 161 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 161 D C 1.902 178.230 176.300 0.047 0.000 0.970 161 D CA 1.220 55.228 54.000 0.015 0.000 0.905 161 D CB -0.125 40.683 40.800 0.013 0.000 0.903 161 D HN 0.492 nan 8.370 nan 0.000 0.508 162 A N 0.433 123.277 122.820 0.041 0.000 1.871 162 A HA -0.016 4.304 4.320 -0.000 0.000 0.211 162 A C 2.503 180.128 177.584 0.068 0.000 1.207 162 A CA 0.330 52.442 52.037 0.124 0.000 0.620 162 A CB -0.557 18.564 19.000 0.202 0.000 0.860 162 A HN 0.093 nan 8.150 nan 0.000 0.450 163 V N 0.604 120.411 119.914 -0.177 0.000 2.324 163 V HA -0.334 3.786 4.120 -0.000 0.000 0.250 163 V C 3.040 179.054 176.094 -0.132 0.000 1.060 163 V CA 2.161 64.264 62.300 -0.328 0.000 1.042 163 V CB -1.452 30.096 31.823 -0.459 0.000 0.650 163 V HN 0.611 nan 8.190 nan 0.000 0.450 164 A N -0.022 122.764 122.820 -0.056 0.000 1.841 164 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 164 A C 2.112 179.722 177.584 0.043 0.000 1.199 164 A CA 2.287 54.320 52.037 -0.006 0.000 0.621 164 A CB -0.924 18.092 19.000 0.026 0.000 0.835 164 A HN 0.522 nan 8.150 nan 0.000 0.445 165 F N 0.880 120.821 119.950 -0.015 0.000 2.063 165 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 165 F C 2.019 177.836 175.800 0.028 0.000 1.109 165 F CA 2.168 60.177 58.000 0.016 0.000 1.212 165 F CB -0.424 38.596 39.000 0.033 0.000 0.973 165 F HN 0.233 nan 8.300 nan 0.000 0.480 166 I N 0.021 120.496 120.570 -0.159 0.000 2.193 166 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 166 I C 2.482 178.486 176.117 -0.188 0.000 1.084 166 I CA 1.711 62.864 61.300 -0.244 0.000 1.365 166 I CB -0.910 37.078 38.000 -0.020 0.000 1.064 166 I HN 0.235 nan 8.210 nan 0.000 0.410 167 E N 0.863 120.983 120.200 -0.133 0.000 2.187 167 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 167 E C 1.735 178.273 176.600 -0.103 0.000 1.004 167 E CA 1.463 57.796 56.400 -0.113 0.000 0.813 167 E CB -0.038 29.594 29.700 -0.113 0.000 0.736 167 E HN 0.289 nan 8.360 nan 0.000 0.468 168 S N -0.241 115.384 115.700 -0.124 0.000 2.859 168 S HA 0.031 4.501 4.470 -0.000 0.000 0.245 168 S C -0.585 173.942 174.600 -0.122 0.000 1.008 168 S CA 0.255 58.389 58.200 -0.109 0.000 1.089 168 S CB -0.160 62.991 63.200 -0.082 0.000 0.798 168 S HN 0.173 nan 8.310 nan 0.000 0.477 169 T N 2.083 116.590 114.554 -0.079 0.000 3.751 169 T HA 0.242 4.592 4.350 -0.000 0.000 0.240 169 T C -1.459 173.427 174.700 0.310 0.000 1.004 169 T CA -0.452 61.695 62.100 0.078 0.000 1.645 169 T CB -0.220 68.550 68.868 -0.164 0.000 0.763 169 T HN 0.294 nan 8.240 nan 0.000 0.625 170 Y N 0.885 121.125 120.300 -0.100 0.000 3.535 170 Y HA -0.151 4.399 4.550 -0.000 0.000 0.220 170 Y C 0.394 176.247 175.900 -0.078 0.000 1.477 170 Y CA 0.607 58.661 58.100 -0.076 0.000 1.658 170 Y CB -2.203 36.219 38.460 -0.063 0.000 1.552 170 Y HN 0.914 nan 8.280 nan 0.000 0.596 171 D N -3.506 116.898 120.400 0.008 0.000 3.242 171 D HA 0.633 5.273 4.640 -0.000 0.000 0.357 171 D C -1.488 174.780 176.300 -0.054 0.000 1.486 171 D CA -0.509 53.476 54.000 -0.025 0.000 0.817 171 D CB 0.811 41.594 40.800 -0.029 0.000 1.424 171 D HN 0.004 nan 8.370 nan 0.000 0.502 172 V N 0.360 120.237 119.914 -0.061 0.000 3.007 172 V HA 0.449 4.569 4.120 -0.000 0.000 0.311 172 V C 0.720 176.767 176.094 -0.079 0.000 1.120 172 V CA -0.423 61.836 62.300 -0.068 0.000 0.980 172 V CB 1.449 33.238 31.823 -0.056 0.000 1.033 172 V HN 0.849 nan 8.190 nan 0.000 0.429 173 E N 2.405 122.549 120.200 -0.093 0.000 4.456 173 E HA 0.035 4.385 4.350 -0.000 0.000 0.581 173 E C 0.503 177.059 176.600 -0.073 0.000 0.549 173 E CA -0.206 56.125 56.400 -0.115 0.000 3.939 173 E CB -0.327 29.288 29.700 -0.142 0.000 2.250 173 E HN 0.266 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.872 119.914 -0.070 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 174 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556