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 3pyt_1_L DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 0.690 121.913 121.223 -0.000 0.000 2.283 6 L HA 0.762 5.102 4.340 -0.000 0.000 0.259 6 L C 1.336 178.206 176.870 -0.000 0.000 1.027 6 L CA -1.202 53.638 54.840 -0.000 0.000 0.828 6 L CB 1.224 43.282 42.059 -0.000 0.000 1.380 6 L HN 0.140 nan 8.230 nan 0.000 0.425 7 R N 0.229 120.729 120.500 -0.000 0.000 2.154 7 R HA 0.040 4.380 4.340 -0.000 0.000 0.248 7 R C -1.693 174.607 176.300 -0.000 0.000 1.155 7 R CA 1.127 57.227 56.100 -0.000 0.000 0.979 7 R CB -1.656 28.644 30.300 -0.000 0.000 0.869 7 R HN 0.562 nan 8.270 nan 0.000 0.452 8 P HA 0.104 nan 4.420 nan 0.000 0.271 8 P C -1.031 176.269 177.300 -0.000 0.000 1.226 8 P CA 0.219 63.319 63.100 -0.000 0.000 0.765 8 P CB 0.410 32.109 31.700 -0.000 0.000 0.835 9 N N 2.878 121.577 118.700 -0.000 0.000 2.614 9 N HA -0.158 4.582 4.740 -0.000 0.000 0.276 9 N C -1.817 173.693 175.510 -0.000 0.000 1.119 9 N CA 0.282 53.332 53.050 -0.000 0.000 0.742 9 N CB -0.337 38.150 38.487 -0.000 0.000 0.900 9 N HN 0.374 nan 8.380 nan 0.000 0.549 10 P HA 0.219 nan 4.420 nan 0.000 0.291 10 P C 0.750 178.050 177.300 -0.000 0.000 1.341 10 P CA 0.048 63.148 63.100 -0.000 0.000 0.999 10 P CB 0.301 32.001 31.700 -0.000 0.000 1.501 11 G N 1.564 110.364 108.800 -0.000 0.000 2.971 11 G HA2 0.117 4.077 3.960 -0.000 0.000 0.227 11 G HA3 0.117 4.077 3.960 -0.000 0.000 0.227 11 G C 0.517 175.417 174.900 0.000 0.000 1.214 11 G CA 0.210 45.310 45.100 -0.000 0.000 0.854 11 G HN 0.459 nan 8.290 nan 0.000 0.566 12 A N 0.878 123.698 122.820 0.000 0.000 2.609 12 A HA 0.059 4.379 4.320 -0.000 0.000 0.235 12 A C 1.154 178.739 177.584 0.000 0.000 1.092 12 A CA 0.721 52.758 52.037 0.000 0.000 0.780 12 A CB 0.046 19.046 19.000 0.000 0.000 1.031 12 A HN 0.887 nan 8.150 nan 0.000 0.515 13 N N 0.078 118.778 118.700 0.001 0.000 3.259 13 N HA 0.111 4.851 4.740 -0.000 0.000 0.308 13 N C -0.523 174.987 175.510 0.001 0.000 1.334 13 N CA 0.018 53.069 53.050 0.001 0.000 1.202 13 N CB -0.821 37.666 38.487 0.001 0.000 1.485 13 N HN 0.548 nan 8.380 nan 0.000 0.549 14 K N 0.704 121.104 120.400 0.001 0.000 3.903 14 K HA -0.285 4.035 4.320 -0.000 0.000 0.275 14 K C 0.488 177.088 176.600 0.001 0.000 0.825 14 K CA 0.536 56.823 56.287 0.001 0.000 0.684 14 K CB -0.422 32.078 32.500 0.001 0.000 1.707 14 K HN 0.553 nan 8.250 nan 0.000 0.435 15 R N -0.982 119.518 120.500 0.001 0.000 2.249 15 R HA -0.036 4.304 4.340 -0.000 0.000 0.040 15 R C 0.987 177.288 176.300 0.002 0.000 0.583 15 R CA 0.050 56.151 56.100 0.002 0.000 1.589 15 R CB -0.396 29.905 30.300 0.002 0.000 0.875 15 R HN 0.171 nan 8.270 nan 0.000 0.553 16 R N 2.587 123.087 120.500 0.001 0.000 2.357 16 R HA 0.027 4.367 4.340 -0.000 0.000 0.202 16 R C -0.632 175.669 176.300 0.001 0.000 1.047 16 R CA 0.610 56.711 56.100 0.001 0.000 1.034 16 R CB -0.196 30.105 30.300 0.001 0.000 0.875 16 R HN 0.134 nan 8.270 nan 0.000 0.473 17 K N 2.577 122.978 120.400 0.002 0.000 2.290 17 K HA -0.148 4.172 4.320 -0.000 0.000 0.237 17 K C -0.194 176.407 176.600 0.002 0.000 1.358 17 K CA 0.548 56.836 56.287 0.002 0.000 1.371 17 K CB -0.355 32.147 32.500 0.002 0.000 0.826 17 K HN 0.064 nan 8.250 nan 0.000 0.512 18 R N 1.832 122.333 120.500 0.001 0.000 2.549 18 R HA -0.072 4.268 4.340 -0.000 0.000 0.336 18 R C -0.167 176.133 176.300 0.001 0.000 0.891 18 R CA 0.567 56.667 56.100 0.001 0.000 1.102 18 R CB -0.101 30.199 30.300 0.001 0.000 0.899 18 R HN 0.303 nan 8.270 nan 0.000 0.407 19 V N 0.639 120.554 119.914 0.001 0.000 2.757 19 V HA 0.273 4.393 4.120 -0.000 0.000 0.262 19 V C 0.521 176.615 176.094 -0.001 0.000 0.971 19 V CA -1.137 61.163 62.300 0.000 0.000 0.906 19 V CB 1.366 33.190 31.823 0.001 0.000 1.056 19 V HN 0.765 nan 8.190 nan 0.000 0.489 20 G N 3.540 112.339 108.800 -0.001 0.000 2.594 20 G HA2 0.472 4.432 3.960 -0.000 0.000 0.243 20 G HA3 0.472 4.432 3.960 -0.000 0.000 0.243 20 G C 0.216 175.112 174.900 -0.006 0.000 1.229 20 G CA -0.703 44.395 45.100 -0.003 0.000 0.843 20 G HN 0.954 nan 8.290 nan 0.000 0.578 21 R N 0.278 120.771 120.500 -0.012 0.000 2.410 21 R HA 0.538 4.878 4.340 -0.000 0.000 0.288 21 R C -0.004 176.286 176.300 -0.017 0.000 1.051 21 R CA -0.474 55.615 56.100 -0.018 0.000 1.021 21 R CB 1.095 31.376 30.300 -0.032 0.000 1.032 21 R HN 0.473 nan 8.270 nan 0.000 0.481 22 G N 2.587 111.378 108.800 -0.014 0.000 2.415 22 G HA2 0.379 4.338 3.960 -0.000 0.000 0.317 22 G HA3 0.379 4.338 3.960 -0.000 0.000 0.317 22 G C -2.022 172.867 174.900 -0.018 0.000 1.152 22 G CA -1.512 43.581 45.100 -0.012 0.000 0.956 22 G HN 0.458 nan 8.290 nan 0.000 0.458 23 P HA 0.123 nan 4.420 nan 0.000 0.245 23 P C 1.117 178.406 177.300 -0.018 0.000 1.206 23 P CA 0.182 63.264 63.100 -0.029 0.000 0.781 23 P CB 0.826 32.505 31.700 -0.035 0.000 0.994 24 G N 0.019 108.814 108.800 -0.009 0.000 2.320 24 G HA2 0.400 4.360 3.960 -0.000 0.000 0.300 24 G HA3 0.400 4.360 3.960 -0.000 0.000 0.300 24 G C 0.523 175.424 174.900 0.001 0.000 1.126 24 G CA 0.109 45.206 45.100 -0.004 0.000 0.896 24 G HN 0.160 nan 8.290 nan 0.000 0.436 25 S N 0.716 116.419 115.700 0.005 0.000 4.074 25 S HA 0.415 4.885 4.470 -0.000 0.000 0.220 25 S C 1.703 176.323 174.600 0.033 0.000 1.164 25 S CA 1.065 59.276 58.200 0.018 0.000 1.020 25 S CB -0.051 63.159 63.200 0.017 0.000 1.299 25 S HN 2.152 nan 8.310 nan 0.000 0.509 26 G N 1.238 110.056 108.800 0.029 0.000 2.299 26 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.237 26 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.237 26 G C 0.028 174.985 174.900 0.095 0.000 1.027 26 G CA 0.552 45.680 45.100 0.046 0.000 0.619 26 G HN 1.372 nan 8.290 nan 0.000 0.513 27 H N -1.139 117.926 119.070 -0.008 0.000 3.240 27 H HA 0.558 5.114 4.556 -0.000 0.000 0.329 27 H C 0.550 175.871 175.328 -0.012 0.000 1.024 27 H CA 1.062 57.105 56.048 -0.009 0.000 1.487 27 H CB 0.726 30.484 29.762 -0.007 0.000 1.909 27 H HN 1.357 nan 8.280 nan 0.000 0.465 28 G N 3.959 112.548 108.800 -0.351 0.000 1.649 28 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.099 28 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.099 28 G C -1.346 173.464 174.900 -0.150 0.000 1.449 28 G CA -0.556 44.433 45.100 -0.185 0.000 1.238 28 G HN 0.510 nan 8.290 nan 0.000 0.398 29 K N 0.980 121.326 120.400 -0.090 0.000 2.502 29 K HA 0.800 5.120 4.320 -0.000 0.000 0.254 29 K C -0.025 176.542 176.600 -0.055 0.000 0.947 29 K CA -0.012 56.225 56.287 -0.083 0.000 0.834 29 K CB 2.256 34.702 32.500 -0.090 0.000 1.112 29 K HN 0.428 nan 8.250 nan 0.000 0.427 30 T N -0.386 114.140 114.554 -0.047 0.000 2.964 30 T HA 0.237 4.587 4.350 -0.000 0.000 0.161 30 T C 1.412 176.102 174.700 -0.016 0.000 0.859 30 T CA 0.372 62.455 62.100 -0.029 0.000 1.015 30 T CB -0.326 68.522 68.868 -0.033 0.000 2.138 30 T HN 0.427 nan 8.240 nan 0.000 0.367 31 A N 1.959 124.771 122.820 -0.013 0.000 1.819 31 A HA 0.108 4.428 4.320 -0.000 0.000 0.215 31 A C 1.704 179.285 177.584 -0.005 0.000 1.226 31 A CA 1.967 54.001 52.037 -0.006 0.000 0.608 31 A CB -1.761 17.237 19.000 -0.003 0.000 0.877 31 A HN 0.723 nan 8.150 nan 0.000 0.452 32 T N -1.233 113.319 114.554 -0.004 0.000 2.595 32 T HA 0.238 4.588 4.350 -0.000 0.000 0.339 32 T C 0.559 175.255 174.700 -0.007 0.000 1.059 32 T CA 0.266 62.366 62.100 0.000 0.000 1.035 32 T CB 0.212 69.085 68.868 0.007 0.000 1.003 32 T HN 0.696 nan 8.240 nan 0.000 0.540 33 R N -0.639 119.861 120.500 -0.000 0.000 2.524 33 R HA 0.454 4.794 4.340 -0.000 0.000 0.236 33 R C 2.148 178.419 176.300 -0.047 0.000 1.240 33 R CA -0.028 56.063 56.100 -0.014 0.000 1.111 33 R CB -0.362 29.941 30.300 0.004 0.000 1.436 33 R HN 0.760 nan 8.270 nan 0.000 0.573 34 G N 0.057 108.803 108.800 -0.090 0.000 2.759 34 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.224 34 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.224 34 G C 0.822 175.517 174.900 -0.343 0.000 1.173 34 G CA 1.279 46.246 45.100 -0.221 0.000 0.770 34 G HN 0.668 nan 8.290 nan 0.000 0.626 35 H N -1.363 117.702 119.070 -0.010 0.000 3.664 35 H HA 0.428 4.984 4.556 -0.000 0.000 0.191 35 H C 1.062 176.384 175.328 -0.009 0.000 1.583 35 H CA 0.342 56.383 56.048 -0.010 0.000 1.543 35 H CB 0.448 30.205 29.762 -0.007 0.000 0.687 35 H HN 0.206 nan 8.280 nan 0.000 0.729 36 K N -1.848 118.660 120.400 0.180 0.000 8.086 36 K HA -0.201 4.119 4.320 -0.000 0.000 0.197 36 K C 1.226 177.855 176.600 0.049 0.000 1.584 36 K CA 0.799 57.135 56.287 0.081 0.000 0.945 36 K CB -1.786 30.746 32.500 0.054 0.000 0.376 36 K HN 0.823 nan 8.250 nan 0.000 0.445 37 G N 1.275 110.095 108.800 0.033 0.000 2.320 37 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.242 37 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.242 37 G C 0.593 175.500 174.900 0.012 0.000 1.033 37 G CA 2.386 47.498 45.100 0.020 0.000 0.620 37 G HN 0.750 nan 8.290 nan 0.000 0.517 38 Q N -2.691 117.116 119.800 0.011 0.000 1.734 38 Q HA 0.671 5.011 4.340 -0.000 0.000 0.147 38 Q C -0.219 175.783 176.000 0.003 0.000 0.447 38 Q CA -0.075 55.731 55.803 0.005 0.000 0.734 38 Q CB 0.939 29.679 28.738 0.003 0.000 0.855 38 Q HN 0.225 nan 8.270 nan 0.000 0.259 39 K N -0.412 119.989 120.400 0.002 0.000 2.994 39 K HA 0.067 4.387 4.320 -0.000 0.000 0.344 39 K C -1.231 175.367 176.600 -0.003 0.000 1.242 39 K CA 0.606 56.893 56.287 -0.000 0.000 0.985 39 K CB 0.903 33.402 32.500 -0.002 0.000 1.310 39 K HN 0.501 nan 8.250 nan 0.000 0.413 40 S N 1.054 116.752 115.700 -0.003 0.000 3.698 40 S HA -0.190 4.280 4.470 -0.000 0.000 0.338 40 S C -0.709 173.891 174.600 -0.000 0.000 1.089 40 S CA 1.245 59.442 58.200 -0.004 0.000 0.991 40 S CB -0.484 62.710 63.200 -0.010 0.000 0.909 40 S HN 0.363 nan 8.310 nan 0.000 0.485 41 R N 0.300 120.803 120.500 0.005 0.000 2.680 41 R HA 0.540 4.880 4.340 -0.000 0.000 0.278 41 R C 0.390 176.697 176.300 0.013 0.000 1.582 41 R CA 0.212 56.319 56.100 0.012 0.000 1.177 41 R CB 0.660 30.970 30.300 0.016 0.000 1.232 41 R HN 0.335 nan 8.270 nan 0.000 0.528 42 S N -1.597 114.110 115.700 0.012 0.000 3.294 42 S HA 0.144 4.614 4.470 -0.000 0.000 0.195 42 S C 0.991 175.597 174.600 0.010 0.000 0.943 42 S CA 0.173 58.379 58.200 0.010 0.000 1.266 42 S CB 0.656 63.859 63.200 0.006 0.000 1.152 42 S HN 0.475 nan 8.310 nan 0.000 0.386 43 G N 0.436 109.242 108.800 0.011 0.000 3.858 43 G HA2 0.571 4.531 3.960 -0.000 0.000 0.164 43 G HA3 0.571 4.531 3.960 -0.000 0.000 0.164 43 G C 0.289 175.197 174.900 0.013 0.000 1.116 43 G CA 0.638 45.745 45.100 0.011 0.000 0.830 43 G HN 1.436 nan 8.290 nan 0.000 0.666 44 G N -0.692 108.115 108.800 0.012 0.000 2.320 44 G HA2 0.523 4.483 3.960 -0.000 0.000 0.297 44 G HA3 0.523 4.483 3.960 -0.000 0.000 0.297 44 G C -2.327 172.580 174.900 0.011 0.000 1.344 44 G CA -0.293 44.816 45.100 0.015 0.000 0.851 44 G HN 0.865 nan 8.290 nan 0.000 0.567 45 L N -0.411 120.821 121.223 0.014 0.000 2.424 45 L HA 0.647 4.987 4.340 -0.000 0.000 0.258 45 L C 1.328 178.210 176.870 0.019 0.000 0.995 45 L CA -0.878 53.967 54.840 0.008 0.000 0.821 45 L CB 2.084 44.145 42.059 0.004 0.000 1.383 45 L HN 0.724 nan 8.230 nan 0.000 0.410 46 K N 1.344 121.748 120.400 0.007 0.000 2.000 46 K HA -0.229 4.091 4.320 -0.000 0.000 0.218 46 K C 0.914 177.577 176.600 0.104 0.000 1.053 46 K CA 2.940 59.240 56.287 0.021 0.000 0.946 46 K CB -0.034 32.425 32.500 -0.068 0.000 0.723 46 K HN 0.803 nan 8.250 nan 0.000 0.446 47 D N -3.158 117.310 120.400 0.114 0.000 2.559 47 D HA 0.103 4.743 4.640 -0.000 0.000 0.296 47 D C -1.439 174.912 176.300 0.084 0.000 1.118 47 D CA -0.394 53.696 54.000 0.149 0.000 0.967 47 D CB 0.323 41.281 40.800 0.264 0.000 1.607 47 D HN 0.193 nan 8.370 nan 0.000 0.493 48 P HA 0.201 nan 4.420 nan 0.000 0.282 48 P C 0.793 178.137 177.300 0.073 0.000 1.327 48 P CA -0.084 63.058 63.100 0.070 0.000 0.949 48 P CB 0.320 32.039 31.700 0.031 0.000 1.445 49 R N 1.491 122.027 120.500 0.059 0.000 0.828 49 R HA -0.075 4.265 4.340 -0.000 0.000 0.058 49 R C 1.814 178.156 176.300 0.070 0.000 0.432 49 R CA 0.280 56.408 56.100 0.047 0.000 2.121 49 R CB -1.334 28.981 30.300 0.025 0.000 0.470 49 R HN -0.184 nan 8.270 nan 0.000 0.799 50 R N 0.608 121.135 120.500 0.045 0.000 2.366 50 R HA -0.253 4.087 4.340 -0.000 0.000 0.249 50 R C 1.319 177.711 176.300 0.154 0.000 1.064 50 R CA 2.138 58.265 56.100 0.044 0.000 0.925 50 R CB -0.847 29.427 30.300 -0.043 0.000 0.952 50 R HN 0.495 nan 8.270 nan 0.000 0.444 51 F N 1.075 121.023 119.950 -0.004 0.000 2.360 51 F HA 0.224 4.751 4.527 -0.000 0.000 0.194 51 F C 0.564 176.361 175.800 -0.005 0.000 0.766 51 F CA -0.759 57.238 58.000 -0.004 0.000 1.061 51 F CB -1.153 37.845 39.000 -0.004 0.000 2.226 51 F HN 0.002 nan 8.300 nan 0.000 0.684 52 E N 0.514 120.765 120.200 0.085 0.000 3.377 52 E HA -0.112 4.238 4.350 -0.000 0.000 0.294 52 E C 0.963 177.546 176.600 -0.029 0.000 0.760 52 E CA 0.680 57.011 56.400 -0.115 0.000 1.073 52 E CB -0.319 29.315 29.700 -0.111 0.000 0.770 52 E HN 0.660 nan 8.360 nan 0.000 0.523 53 G N 3.197 111.973 108.800 -0.040 0.000 2.426 53 G HA2 0.147 4.107 3.960 -0.000 0.000 0.214 53 G HA3 0.147 4.107 3.960 -0.000 0.000 0.214 53 G C 1.124 175.989 174.900 -0.058 0.000 1.156 53 G CA 0.617 45.700 45.100 -0.028 0.000 0.802 53 G HN 1.063 nan 8.290 nan 0.000 0.534 54 G N -0.536 108.202 108.800 -0.104 0.000 2.195 54 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.224 54 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.224 54 G C 0.505 175.351 174.900 -0.090 0.000 0.990 54 G CA 0.858 45.897 45.100 -0.101 0.000 0.639 54 G HN 0.985 nan 8.290 nan 0.000 0.514 55 R N -0.971 119.482 120.500 -0.078 0.000 3.317 55 R HA 0.693 5.033 4.340 -0.000 0.000 0.259 55 R C -0.133 176.149 176.300 -0.031 0.000 1.143 55 R CA 0.228 56.300 56.100 -0.047 0.000 0.969 55 R CB -0.050 30.233 30.300 -0.027 0.000 1.465 55 R HN 0.811 nan 8.270 nan 0.000 0.430 56 S N 1.308 117.003 115.700 -0.009 0.000 2.443 56 S HA 0.047 4.517 4.470 -0.000 0.000 0.284 56 S C 0.360 174.974 174.600 0.024 0.000 1.206 56 S CA 0.106 58.313 58.200 0.011 0.000 1.074 56 S CB -0.003 63.203 63.200 0.011 0.000 0.963 56 S HN 0.551 nan 8.310 nan 0.000 0.501 57 T N 3.296 117.880 114.554 0.051 0.000 2.663 57 T HA 0.004 4.354 4.350 -0.000 0.000 0.325 57 T C 1.044 175.773 174.700 0.049 0.000 1.059 57 T CA 0.460 62.603 62.100 0.071 0.000 1.039 57 T CB 0.403 69.352 68.868 0.135 0.000 0.996 57 T HN 0.740 nan 8.240 nan 0.000 0.539 58 T N 2.284 116.867 114.554 0.048 0.000 3.366 58 T HA 0.215 4.565 4.350 -0.000 0.000 0.249 58 T C 1.092 175.810 174.700 0.030 0.000 1.028 58 T CA -0.193 61.926 62.100 0.032 0.000 0.938 58 T CB -1.188 67.697 68.868 0.027 0.000 1.046 58 T HN 0.519 nan 8.240 nan 0.000 0.587 59 L N -1.278 119.966 121.223 0.036 0.000 2.805 59 L HA 0.452 4.792 4.340 -0.000 0.000 0.237 59 L C 1.440 178.323 176.870 0.022 0.000 1.252 59 L CA -0.011 54.844 54.840 0.025 0.000 1.064 59 L CB -0.530 41.543 42.059 0.024 0.000 1.361 59 L HN 0.254 nan 8.230 nan 0.000 0.474 60 M N 0.441 120.053 119.600 0.021 0.000 2.358 60 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 60 M C 1.038 177.345 176.300 0.011 0.000 1.064 60 M CA 1.168 56.477 55.300 0.015 0.000 1.093 60 M CB -0.128 32.480 32.600 0.014 0.000 1.401 60 M HN 0.548 nan 8.290 nan 0.000 0.440 61 R N 1.713 122.219 120.500 0.011 0.000 2.896 61 R HA 0.426 4.766 4.340 -0.000 0.000 0.283 61 R C -0.375 175.929 176.300 0.006 0.000 1.201 61 R CA -0.020 56.084 56.100 0.007 0.000 1.178 61 R CB -0.259 30.045 30.300 0.007 0.000 1.152 61 R HN 0.138 nan 8.270 nan 0.000 0.590 62 L N -3.626 117.599 121.223 0.004 0.000 2.543 62 L HA 0.527 4.867 4.340 -0.000 0.000 0.265 62 L C -2.611 174.260 176.870 0.002 0.000 0.945 62 L CA -2.346 52.496 54.840 0.003 0.000 0.869 62 L CB 0.862 42.923 42.059 0.004 0.000 1.294 62 L HN 0.473 nan 8.230 nan 0.000 0.405 63 P HA 0.153 nan 4.420 nan 0.000 0.260 63 P C 0.326 177.626 177.300 -0.000 0.000 1.185 63 P CA 0.200 63.299 63.100 -0.001 0.000 0.763 63 P CB 1.148 32.847 31.700 -0.002 0.000 0.776 64 K N 2.453 122.853 120.400 -0.000 0.000 2.313 64 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 64 K C 0.481 177.081 176.600 -0.000 0.000 1.061 64 K CA -0.105 56.182 56.287 0.000 0.000 0.980 64 K CB 0.294 32.794 32.500 0.001 0.000 0.888 64 K HN 0.070 nan 8.250 nan 0.000 0.502 65 R N 2.100 122.599 120.500 -0.001 0.000 4.134 65 R HA -0.035 4.305 4.340 -0.000 0.000 0.157 65 R C 0.079 176.378 176.300 -0.002 0.000 1.876 65 R CA 0.074 56.173 56.100 -0.002 0.000 1.334 65 R CB -1.648 28.650 30.300 -0.003 0.000 1.277 65 R HN 0.262 nan 8.270 nan 0.000 0.721 66 G N 0.686 109.486 108.800 -0.001 0.000 2.368 66 G HA2 0.094 4.054 3.960 -0.000 0.000 0.233 66 G HA3 0.094 4.054 3.960 -0.000 0.000 0.233 66 G C 0.067 174.966 174.900 -0.001 0.000 1.267 66 G CA -0.339 44.761 45.100 -0.000 0.000 0.873 66 G HN 0.653 nan 8.290 nan 0.000 0.539 67 M N 0.432 120.031 119.600 -0.001 0.000 3.655 67 M HA -0.213 4.267 4.480 -0.000 0.000 0.163 67 M C 1.500 177.798 176.300 -0.003 0.000 1.450 67 M CA 0.948 56.247 55.300 -0.002 0.000 0.973 67 M CB -0.652 31.948 32.600 -0.001 0.000 1.310 67 M HN 0.973 nan 8.290 nan 0.000 0.488 68 Q N 0.284 120.082 119.800 -0.004 0.000 2.134 68 Q HA 0.476 4.816 4.340 -0.000 0.000 0.195 68 Q C 1.058 177.054 176.000 -0.006 0.000 0.958 68 Q CA 0.801 56.601 55.803 -0.005 0.000 0.840 68 Q CB 0.482 29.216 28.738 -0.006 0.000 0.918 68 Q HN 0.723 nan 8.270 nan 0.000 0.467 69 G N -0.851 107.945 108.800 -0.006 0.000 2.650 69 G HA2 0.511 4.471 3.960 -0.000 0.000 0.310 69 G HA3 0.511 4.471 3.960 -0.000 0.000 0.310 69 G C -1.840 173.057 174.900 -0.006 0.000 1.270 69 G CA -0.538 44.557 45.100 -0.007 0.000 0.810 69 G HN 0.131 nan 8.290 nan 0.000 0.493 70 Q N -1.765 118.031 119.800 -0.007 0.000 2.837 70 Q HA 0.260 4.600 4.340 -0.000 0.000 0.239 70 Q C 0.573 176.568 176.000 -0.007 0.000 1.001 70 Q CA -0.166 55.633 55.803 -0.006 0.000 0.960 70 Q CB 1.208 29.943 28.738 -0.006 0.000 1.923 70 Q HN 0.674 nan 8.270 nan 0.000 0.471 71 V N 2.560 122.470 119.914 -0.007 0.000 2.250 71 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 71 V C -0.819 175.269 176.094 -0.009 0.000 1.065 71 V CA 2.363 64.658 62.300 -0.008 0.000 1.039 71 V CB -1.450 30.369 31.823 -0.007 0.000 0.647 71 V HN 0.817 nan 8.190 nan 0.000 0.446 72 P HA 0.268 nan 4.420 nan 0.000 0.251 72 P C 0.963 178.255 177.300 -0.013 0.000 1.223 72 P CA 1.252 64.345 63.100 -0.011 0.000 0.796 72 P CB 0.238 31.931 31.700 -0.011 0.000 1.068 73 G N 0.661 109.454 108.800 -0.012 0.000 2.523 73 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.271 73 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.271 73 G C -0.274 174.617 174.900 -0.014 0.000 1.146 73 G CA -0.041 45.052 45.100 -0.012 0.000 0.961 73 G HN 0.448 nan 8.290 nan 0.000 0.549 74 E N 1.251 121.441 120.200 -0.016 0.000 2.529 74 E HA 0.320 4.670 4.350 -0.000 0.000 0.259 74 E C 0.460 177.047 176.600 -0.022 0.000 0.966 74 E CA 0.074 56.462 56.400 -0.019 0.000 0.937 74 E CB 0.035 29.721 29.700 -0.022 0.000 0.923 74 E HN 0.817 nan 8.360 nan 0.000 0.468 75 I N 2.562 123.119 120.570 -0.020 0.000 2.297 75 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 75 I C 0.238 176.336 176.117 -0.032 0.000 1.033 75 I CA -1.154 60.132 61.300 -0.022 0.000 1.253 75 I CB 0.670 38.662 38.000 -0.014 0.000 1.396 75 I HN 0.218 nan 8.210 nan 0.000 0.476 76 K N 6.295 126.669 120.400 -0.045 0.000 2.524 76 K HA 0.349 4.669 4.320 -0.000 0.000 0.279 76 K C -0.076 176.487 176.600 -0.063 0.000 0.993 76 K CA 0.468 56.714 56.287 -0.068 0.000 1.030 76 K CB 0.357 32.807 32.500 -0.084 0.000 0.891 76 K HN 0.921 nan 8.250 nan 0.000 0.488 77 R N 2.402 122.856 120.500 -0.077 0.000 2.979 77 R HA 0.266 4.606 4.340 -0.000 0.000 0.245 77 R C -2.918 173.348 176.300 -0.057 0.000 1.104 77 R CA -1.524 54.546 56.100 -0.050 0.000 1.056 77 R CB -0.030 30.266 30.300 -0.007 0.000 1.265 77 R HN 0.311 nan 8.270 nan 0.000 0.470 78 P HA 0.017 nan 4.420 nan 0.000 0.258 78 P C -0.935 176.328 177.300 -0.061 0.000 1.187 78 P CA 0.149 63.218 63.100 -0.052 0.000 0.767 78 P CB 0.403 32.114 31.700 0.019 0.000 0.770 79 R N 2.797 123.230 120.500 -0.112 0.000 2.540 79 R HA 0.532 4.872 4.340 -0.000 0.000 0.287 79 R C -0.616 175.574 176.300 -0.183 0.000 0.980 79 R CA -0.578 55.498 56.100 -0.039 0.000 0.966 79 R CB 1.031 31.323 30.300 -0.012 0.000 1.106 79 R HN 0.410 nan 8.270 nan 0.000 0.480 80 Y N 0.706 121.007 120.300 0.001 0.000 2.352 80 Y HA 0.188 4.738 4.550 -0.000 0.000 0.339 80 Y C 0.046 175.939 175.900 -0.011 0.000 0.992 80 Y CA -0.823 57.269 58.100 -0.015 0.000 1.100 80 Y CB 2.115 40.569 38.460 -0.011 0.000 1.192 80 Y HN 0.449 nan 8.280 nan 0.000 0.458 81 Q N 2.544 122.397 119.800 0.088 0.000 2.349 81 Q HA 0.428 4.768 4.340 -0.000 0.000 0.254 81 Q C -0.010 176.027 176.000 0.061 0.000 0.980 81 Q CA -0.465 55.372 55.803 0.056 0.000 0.924 81 Q CB 1.015 29.765 28.738 0.019 0.000 1.209 81 Q HN 0.864 nan 8.270 nan 0.000 0.445 82 G N 2.903 111.735 108.800 0.054 0.000 2.335 82 G HA2 0.348 4.308 3.960 -0.000 0.000 0.268 82 G HA3 0.348 4.308 3.960 -0.000 0.000 0.268 82 G C -1.009 173.908 174.900 0.028 0.000 1.228 82 G CA -0.198 44.925 45.100 0.038 0.000 0.968 82 G HN 0.604 nan 8.290 nan 0.000 0.459 83 V N 4.405 124.332 119.914 0.021 0.000 2.483 83 V HA 0.390 4.510 4.120 -0.000 0.000 0.297 83 V C -0.079 176.030 176.094 0.026 0.000 1.027 83 V CA -1.356 60.959 62.300 0.025 0.000 0.855 83 V CB 1.344 33.185 31.823 0.030 0.000 0.995 83 V HN 0.747 nan 8.190 nan 0.000 0.424 84 N N 4.822 123.542 118.700 0.034 0.000 2.508 84 N HA 0.254 4.994 4.740 -0.000 0.000 0.264 84 N C 0.898 176.439 175.510 0.051 0.000 1.216 84 N CA -0.111 52.962 53.050 0.039 0.000 0.943 84 N CB 1.481 39.990 38.487 0.037 0.000 1.113 84 N HN 0.863 nan 8.380 nan 0.000 0.447 85 L N 0.732 121.986 121.223 0.052 0.000 2.627 85 L HA 0.146 4.486 4.340 -0.000 0.000 0.232 85 L C 1.571 178.473 176.870 0.054 0.000 1.150 85 L CA 0.240 55.114 54.840 0.056 0.000 0.917 85 L CB -0.272 41.822 42.059 0.058 0.000 1.104 85 L HN 0.510 nan 8.230 nan 0.000 0.445 86 K N -1.181 119.251 120.400 0.053 0.000 2.186 86 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 86 K C 0.914 177.555 176.600 0.069 0.000 1.052 86 K CA 0.754 57.072 56.287 0.051 0.000 0.965 86 K CB -0.037 32.487 32.500 0.040 0.000 0.746 86 K HN 0.088 nan 8.250 nan 0.000 0.457 87 D N 0.440 120.888 120.400 0.080 0.000 2.340 87 D HA 0.033 4.673 4.640 -0.000 0.000 0.220 87 D C 1.284 177.703 176.300 0.197 0.000 1.039 87 D CA 0.154 54.216 54.000 0.104 0.000 0.866 87 D CB 0.401 41.245 40.800 0.074 0.000 0.913 87 D HN 0.105 nan 8.370 nan 0.000 0.523 88 L N 0.735 122.062 121.223 0.173 0.000 2.127 88 L HA 0.112 4.452 4.340 -0.000 0.000 0.203 88 L C 2.325 179.288 176.870 0.155 0.000 1.080 88 L CA 0.858 55.810 54.840 0.188 0.000 0.768 88 L CB -0.983 41.105 42.059 0.048 0.000 0.924 88 L HN -0.074 nan 8.230 nan 0.000 0.444 89 A N -0.539 122.345 122.820 0.108 0.000 2.093 89 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 89 A C 2.353 180.041 177.584 0.174 0.000 1.162 89 A CA 1.746 53.835 52.037 0.087 0.000 0.655 89 A CB -0.828 18.210 19.000 0.064 0.000 0.805 89 A HN 0.439 nan 8.150 nan 0.000 0.461 90 R N -1.148 119.524 120.500 0.286 0.000 2.417 90 R HA -0.117 4.223 4.340 -0.000 0.000 0.220 90 R C -0.206 176.400 176.300 0.511 0.000 1.128 90 R CA 1.353 57.639 56.100 0.310 0.000 1.048 90 R CB -0.361 30.040 30.300 0.168 0.000 0.835 90 R HN 0.640 nan 8.270 nan 0.000 0.483 91 F N -4.109 115.845 119.950 0.008 0.000 3.122 91 F HA 0.574 5.101 4.527 -0.000 0.000 0.325 91 F C -1.698 174.107 175.800 0.008 0.000 1.162 91 F CA -2.099 55.905 58.000 0.007 0.000 0.876 91 F CB 0.663 39.666 39.000 0.006 0.000 1.429 91 F HN -0.343 nan 8.300 nan 0.000 0.484 92 E N 0.039 120.274 120.200 0.059 0.000 2.278 92 E HA 0.623 4.973 4.350 -0.000 0.000 0.272 92 E C -0.124 176.452 176.600 -0.039 0.000 0.890 92 E CA 0.090 56.459 56.400 -0.052 0.000 0.770 92 E CB 1.884 31.584 29.700 -0.001 0.000 1.212 92 E HN 1.166 nan 8.360 nan 0.000 0.415 93 G N 2.951 111.693 108.800 -0.096 0.000 2.530 93 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.081 93 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.081 93 G C -1.193 173.657 174.900 -0.084 0.000 1.062 93 G CA -0.548 44.519 45.100 -0.056 0.000 1.108 93 G HN 0.329 nan 8.290 nan 0.000 0.466 94 E N 0.840 121.001 120.200 -0.065 0.000 2.518 94 E HA 0.478 4.828 4.350 -0.000 0.000 0.240 94 E C -0.063 176.503 176.600 -0.056 0.000 0.996 94 E CA -0.631 55.734 56.400 -0.058 0.000 0.768 94 E CB 1.299 30.984 29.700 -0.025 0.000 1.329 94 E HN 0.803 nan 8.360 nan 0.000 0.408 95 V N 1.938 121.782 119.914 -0.116 0.000 2.521 95 V HA 0.554 4.674 4.120 -0.000 0.000 0.286 95 V C 0.064 176.150 176.094 -0.014 0.000 1.034 95 V CA 0.140 62.392 62.300 -0.080 0.000 1.045 95 V CB 0.634 32.336 31.823 -0.201 0.000 0.974 95 V HN 0.622 nan 8.190 nan 0.000 0.480 96 T N 1.578 116.147 114.554 0.025 0.000 2.868 96 T HA 0.606 4.956 4.350 -0.000 0.000 0.306 96 T C -2.205 172.506 174.700 0.018 0.000 1.224 96 T CA -1.580 60.522 62.100 0.003 0.000 1.012 96 T CB 2.047 70.914 68.868 -0.001 0.000 1.221 96 T HN 0.328 nan 8.240 nan 0.000 0.499 97 P HA -0.202 nan 4.420 nan 0.000 0.217 97 P C 1.477 178.794 177.300 0.029 0.000 1.158 97 P CA 1.756 64.870 63.100 0.023 0.000 0.887 97 P CB 0.091 31.817 31.700 0.043 0.000 0.792 98 E N -0.558 119.654 120.200 0.020 0.000 2.108 98 E HA -0.230 4.120 4.350 -0.000 0.000 0.203 98 E C 1.750 178.370 176.600 0.034 0.000 1.022 98 E CA 1.628 58.041 56.400 0.022 0.000 0.823 98 E CB -1.228 28.483 29.700 0.018 0.000 0.744 98 E HN 0.044 nan 8.360 nan 0.000 0.456 99 L N -0.304 120.953 121.223 0.057 0.000 2.023 99 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 99 L C 2.262 179.178 176.870 0.077 0.000 1.073 99 L CA 1.108 56.000 54.840 0.087 0.000 0.745 99 L CB -0.661 41.498 42.059 0.167 0.000 0.900 99 L HN 0.271 nan 8.230 nan 0.000 0.435 100 L N -1.237 120.044 121.223 0.096 0.000 2.187 100 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 100 L C 2.564 179.450 176.870 0.026 0.000 1.100 100 L CA 1.412 56.298 54.840 0.078 0.000 0.765 100 L CB -1.395 40.717 42.059 0.087 0.000 0.904 100 L HN 0.205 nan 8.230 nan 0.000 0.437 101 V N -0.159 119.768 119.914 0.022 0.000 2.685 101 V HA -0.110 4.010 4.120 -0.000 0.000 0.244 101 V C 2.762 178.856 176.094 -0.001 0.000 1.054 101 V CA 1.000 63.305 62.300 0.007 0.000 1.076 101 V CB -0.131 31.698 31.823 0.009 0.000 0.725 101 V HN 0.433 nan 8.190 nan 0.000 0.467 102 R N 0.866 121.368 120.500 0.005 0.000 2.226 102 R HA -0.036 4.304 4.340 -0.000 0.000 0.246 102 R C 0.395 176.684 176.300 -0.018 0.000 1.161 102 R CA 1.485 57.584 56.100 -0.001 0.000 0.997 102 R CB -0.188 30.117 30.300 0.008 0.000 0.870 102 R HN 0.586 nan 8.270 nan 0.000 0.465 103 A N -1.721 121.079 122.820 -0.033 0.000 2.508 103 A HA 0.506 4.826 4.320 -0.000 0.000 0.297 103 A C -0.009 177.528 177.584 -0.079 0.000 1.036 103 A CA -0.314 51.688 52.037 -0.057 0.000 0.957 103 A CB 0.838 19.793 19.000 -0.076 0.000 1.428 103 A HN 0.393 nan 8.150 nan 0.000 0.393 104 G N 0.540 109.305 108.800 -0.059 0.000 1.676 104 G HA2 0.293 4.253 3.960 -0.000 0.000 0.199 104 G HA3 0.293 4.253 3.960 -0.000 0.000 0.199 104 G C -0.334 174.548 174.900 -0.030 0.000 1.990 104 G CA 0.603 45.667 45.100 -0.061 0.000 1.393 104 G HN 1.909 nan 8.290 nan 0.000 0.449 105 L N 0.120 121.335 121.223 -0.014 0.000 3.425 105 L HA 0.678 5.018 4.340 -0.000 0.000 0.330 105 L C 0.781 177.657 176.870 0.011 0.000 1.317 105 L CA -0.281 54.559 54.840 0.001 0.000 0.940 105 L CB 0.473 42.536 42.059 0.008 0.000 1.378 105 L HN 0.477 nan 8.230 nan 0.000 0.611 106 L N 0.443 121.671 121.223 0.008 0.000 2.924 106 L HA 0.441 4.781 4.340 -0.000 0.000 0.172 106 L C 0.078 176.950 176.870 0.004 0.000 1.292 106 L CA 0.423 55.270 54.840 0.010 0.000 0.870 106 L CB 0.404 42.472 42.059 0.014 0.000 1.305 106 L HN 0.453 nan 8.230 nan 0.000 0.535 107 K N 1.421 121.822 120.400 0.002 0.000 3.729 107 K HA -0.121 4.199 4.320 -0.000 0.000 0.292 107 K C 0.400 177.001 176.600 0.002 0.000 1.118 107 K CA 0.699 56.987 56.287 0.001 0.000 0.885 107 K CB -1.024 31.476 32.500 -0.001 0.000 1.391 107 K HN 0.471 nan 8.250 nan 0.000 0.448 108 K N -3.407 116.995 120.400 0.004 0.000 3.510 108 K HA -0.228 4.092 4.320 -0.000 0.000 0.312 108 K C 0.684 177.295 176.600 0.019 0.000 1.271 108 K CA 1.730 58.025 56.287 0.014 0.000 1.002 108 K CB -2.273 30.235 32.500 0.015 0.000 1.262 108 K HN 0.787 nan 8.250 nan 0.000 0.424 109 G N 1.869 110.669 108.800 0.000 0.000 2.472 109 G HA2 0.026 3.986 3.960 -0.000 0.000 0.291 109 G HA3 0.026 3.986 3.960 -0.000 0.000 0.291 109 G C 0.738 175.612 174.900 -0.044 0.000 0.898 109 G CA 0.236 45.329 45.100 -0.011 0.000 1.645 109 G HN 0.307 nan 8.290 nan 0.000 0.459 110 Y N 2.087 122.272 120.300 -0.192 0.000 2.321 110 Y HA -0.238 4.312 4.550 -0.000 0.000 0.277 110 Y C 1.335 176.947 175.900 -0.479 0.000 1.237 110 Y CA 1.593 59.529 58.100 -0.275 0.000 1.278 110 Y CB 0.082 38.377 38.460 -0.275 0.000 0.966 110 Y HN 0.447 nan 8.280 nan 0.000 0.557 111 R N -0.202 119.990 120.500 -0.514 0.000 2.533 111 R HA 0.385 4.725 4.340 -0.000 0.000 0.288 111 R C -1.808 174.363 176.300 -0.215 0.000 1.039 111 R CA -0.628 54.983 56.100 -0.814 0.000 0.909 111 R CB 1.220 30.761 30.300 -1.265 0.000 1.195 111 R HN 0.167 nan 8.270 nan 0.000 0.438 112 L N 2.871 124.197 121.223 0.172 0.000 2.292 112 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 112 L C -0.569 176.373 176.870 0.119 0.000 1.065 112 L CA -0.253 54.678 54.840 0.151 0.000 0.806 112 L CB 0.630 42.758 42.059 0.114 0.000 1.175 112 L HN 0.564 nan 8.230 nan 0.000 0.431 113 K N 5.598 126.025 120.400 0.045 0.000 2.604 113 K HA 0.413 4.733 4.320 -0.000 0.000 0.247 113 K C -1.335 175.202 176.600 -0.106 0.000 0.956 113 K CA -0.700 55.561 56.287 -0.044 0.000 0.896 113 K CB 0.982 33.515 32.500 0.055 0.000 1.131 113 K HN 0.433 nan 8.250 nan 0.000 0.440 114 I N 4.753 125.170 120.570 -0.256 0.000 2.472 114 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 114 I C -0.534 175.573 176.117 -0.018 0.000 1.016 114 I CA -0.672 60.552 61.300 -0.127 0.000 1.348 114 I CB 0.726 38.654 38.000 -0.120 0.000 1.417 114 I HN 0.485 nan 8.210 nan 0.000 0.521 115 L N 2.636 123.879 121.223 0.032 0.000 2.869 115 L HA 1.018 5.358 4.340 -0.000 0.000 0.265 115 L C 0.076 176.975 176.870 0.048 0.000 1.011 115 L CA -0.188 54.683 54.840 0.052 0.000 0.913 115 L CB 0.975 43.053 42.059 0.031 0.000 1.490 115 L HN 1.088 nan 8.230 nan 0.000 0.410 116 G N -0.173 108.655 108.800 0.046 0.000 2.509 116 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.259 116 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.259 116 G C -0.193 174.727 174.900 0.033 0.000 1.169 116 G CA 0.292 45.413 45.100 0.035 0.000 0.953 116 G HN 1.055 nan 8.290 nan 0.000 0.563 117 E N 1.346 121.563 120.200 0.028 0.000 2.425 117 E HA 0.425 4.775 4.350 -0.000 0.000 0.258 117 E C 0.807 177.424 176.600 0.029 0.000 1.151 117 E CA 0.794 57.209 56.400 0.025 0.000 0.958 117 E CB 0.425 30.138 29.700 0.022 0.000 0.968 117 E HN 2.146 nan 8.360 nan 0.000 0.451 118 G N 1.146 109.961 108.800 0.025 0.000 2.710 118 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.668 118 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.668 118 G C -1.012 173.902 174.900 0.024 0.000 1.320 118 G CA -0.820 44.295 45.100 0.026 0.000 0.860 118 G HN 0.429 nan 8.290 nan 0.000 0.538 119 E N -0.147 120.066 120.200 0.022 0.000 2.179 119 E HA 0.592 4.942 4.350 -0.000 0.000 0.275 119 E C 0.418 177.028 176.600 0.016 0.000 0.945 119 E CA -0.145 56.266 56.400 0.017 0.000 0.792 119 E CB 1.859 31.567 29.700 0.014 0.000 1.125 119 E HN 1.257 nan 8.360 nan 0.000 0.397 120 A N 3.357 126.184 122.820 0.012 0.000 2.347 120 A HA 0.221 4.541 4.320 -0.000 0.000 0.287 120 A C 0.016 177.597 177.584 -0.005 0.000 1.199 120 A CA -0.490 51.551 52.037 0.008 0.000 0.851 120 A CB 0.022 19.028 19.000 0.010 0.000 1.118 120 A HN 0.236 nan 8.150 nan 0.000 0.525 121 K N 3.417 123.809 120.400 -0.013 0.000 2.416 121 K HA 0.292 4.612 4.320 -0.000 0.000 0.283 121 K C -2.600 173.978 176.600 -0.036 0.000 1.037 121 K CA -1.762 54.510 56.287 -0.026 0.000 0.995 121 K CB 0.080 32.556 32.500 -0.041 0.000 0.938 121 K HN 0.350 nan 8.250 nan 0.000 0.475 122 P HA 0.001 nan 4.420 nan 0.000 0.259 122 P C -0.823 176.451 177.300 -0.043 0.000 1.211 122 P CA 0.286 63.367 63.100 -0.032 0.000 0.810 122 P CB 0.053 31.738 31.700 -0.025 0.000 0.815 123 L N -0.386 120.808 121.223 -0.048 0.000 3.075 123 L HA 0.476 4.816 4.340 -0.000 0.000 0.274 123 L C -1.307 175.535 176.870 -0.047 0.000 1.006 123 L CA -1.339 53.467 54.840 -0.056 0.000 0.972 123 L CB 1.539 43.545 42.059 -0.088 0.000 1.515 123 L HN -0.105 nan 8.230 nan 0.000 0.402 124 K N 0.738 121.112 120.400 -0.044 0.000 2.382 124 K HA 0.473 4.793 4.320 -0.000 0.000 0.275 124 K C -0.915 175.674 176.600 -0.019 0.000 1.009 124 K CA -0.008 56.263 56.287 -0.025 0.000 0.970 124 K CB 1.550 34.036 32.500 -0.023 0.000 0.934 124 K HN 0.477 nan 8.250 nan 0.000 0.479 125 V N 5.016 124.952 119.914 0.036 0.000 2.675 125 V HA 0.124 4.244 4.120 -0.000 0.000 0.266 125 V C -0.883 175.306 176.094 0.158 0.000 0.974 125 V CA -0.741 61.601 62.300 0.070 0.000 0.890 125 V CB 1.373 33.257 31.823 0.102 0.000 1.055 125 V HN 0.480 nan 8.190 nan 0.000 0.477 126 V N 6.224 126.177 119.914 0.064 0.000 2.715 126 V HA 0.871 4.991 4.120 -0.000 0.000 0.299 126 V C 0.728 176.783 176.094 -0.064 0.000 1.054 126 V CA 1.087 63.413 62.300 0.043 0.000 1.077 126 V CB 1.414 33.222 31.823 -0.025 0.000 0.972 126 V HN 1.381 nan 8.190 nan 0.000 0.484 127 A N 3.234 125.971 122.820 -0.138 0.000 2.540 127 A HA 0.573 4.893 4.320 -0.000 0.000 0.291 127 A C -0.260 177.143 177.584 -0.302 0.000 1.083 127 A CA -0.444 51.395 52.037 -0.330 0.000 0.650 127 A CB 0.531 19.228 19.000 -0.504 0.000 1.292 127 A HN 0.873 nan 8.150 nan 0.000 0.435 128 H N -0.089 118.930 119.070 -0.084 0.000 2.551 128 H HA 0.568 5.124 4.556 -0.000 0.000 0.266 128 H C 0.601 176.000 175.328 0.117 0.000 0.977 128 H CA 1.491 57.572 56.048 0.056 0.000 1.163 128 H CB 0.428 30.238 29.762 0.080 0.000 1.381 128 H HN 1.149 nan 8.280 nan 0.000 0.581 129 A N -0.288 122.544 122.820 0.020 0.000 2.571 129 A HA 0.472 4.792 4.320 -0.000 0.000 0.296 129 A C -1.759 175.686 177.584 -0.232 0.000 1.005 129 A CA -0.820 51.221 52.037 0.008 0.000 0.682 129 A CB 0.282 19.254 19.000 -0.047 0.000 1.292 129 A HN 0.092 nan 8.150 nan 0.000 0.420 130 F N 0.337 120.290 119.950 0.005 0.000 2.631 130 F HA 0.751 5.278 4.527 -0.000 0.000 0.328 130 F C 0.969 176.761 175.800 -0.014 0.000 1.067 130 F CA -0.590 57.411 58.000 0.002 0.000 0.969 130 F CB 2.267 41.265 39.000 -0.003 0.000 1.332 130 F HN 0.564 nan 8.300 nan 0.000 0.490 131 S N 0.749 116.569 115.700 0.200 0.000 2.565 131 S HA 0.206 4.676 4.470 -0.000 0.000 0.274 131 S C 0.992 175.648 174.600 0.092 0.000 1.309 131 S CA -0.647 57.615 58.200 0.103 0.000 1.043 131 S CB 0.955 64.197 63.200 0.071 0.000 0.939 131 S HN 0.557 nan 8.310 nan 0.000 0.504 132 K N 2.497 122.927 120.400 0.050 0.000 2.059 132 K HA -0.096 4.224 4.320 -0.000 0.000 0.212 132 K C 2.371 178.986 176.600 0.025 0.000 1.050 132 K CA 1.987 58.291 56.287 0.028 0.000 0.927 132 K CB -1.025 31.484 32.500 0.014 0.000 0.714 132 K HN 0.601 nan 8.250 nan 0.000 0.447 133 S N -0.147 115.571 115.700 0.029 0.000 2.368 133 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 133 S C 1.987 176.609 174.600 0.036 0.000 1.029 133 S CA 1.263 59.479 58.200 0.026 0.000 0.988 133 S CB -0.195 63.020 63.200 0.024 0.000 0.838 133 S HN 0.312 nan 8.310 nan 0.000 0.462 134 A N 1.466 124.324 122.820 0.064 0.000 2.021 134 A HA 0.300 4.620 4.320 -0.000 0.000 0.216 134 A C 2.140 179.775 177.584 0.085 0.000 1.163 134 A CA 0.586 52.676 52.037 0.088 0.000 0.676 134 A CB -0.627 18.451 19.000 0.131 0.000 0.818 134 A HN 0.525 nan 8.150 nan 0.000 0.453 135 L N 0.330 121.591 121.223 0.065 0.000 1.990 135 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 135 L C 2.352 179.182 176.870 -0.067 0.000 1.072 135 L CA 2.345 57.148 54.840 -0.061 0.000 0.755 135 L CB -1.054 40.957 42.059 -0.080 0.000 0.889 135 L HN 0.436 nan 8.230 nan 0.000 0.432 136 E N 0.299 120.480 120.200 -0.031 0.000 2.012 136 E HA -0.260 4.090 4.350 -0.000 0.000 0.211 136 E C 1.910 178.499 176.600 -0.019 0.000 1.029 136 E CA 1.029 57.413 56.400 -0.027 0.000 0.867 136 E CB -0.623 29.070 29.700 -0.011 0.000 0.790 136 E HN 0.316 nan 8.360 nan 0.000 0.482 137 K N 0.203 120.602 120.400 -0.001 0.000 2.091 137 K HA -0.252 4.068 4.320 -0.000 0.000 0.225 137 K C 2.389 178.987 176.600 -0.004 0.000 1.028 137 K CA 2.417 58.707 56.287 0.005 0.000 0.965 137 K CB -1.085 31.429 32.500 0.023 0.000 0.786 137 K HN 0.315 nan 8.250 nan 0.000 0.459 138 L N -1.034 120.186 121.223 -0.006 0.000 2.202 138 L HA 0.165 4.505 4.340 -0.000 0.000 0.205 138 L C 2.319 179.160 176.870 -0.048 0.000 1.083 138 L CA 1.324 56.153 54.840 -0.018 0.000 0.790 138 L CB -0.641 41.419 42.059 0.001 0.000 0.942 138 L HN -0.019 nan 8.230 nan 0.000 0.452 139 K N 1.152 121.507 120.400 -0.076 0.000 2.160 139 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 139 K C 1.243 177.808 176.600 -0.059 0.000 1.047 139 K CA 1.312 57.544 56.287 -0.091 0.000 0.930 139 K CB -0.229 32.207 32.500 -0.108 0.000 0.720 139 K HN 0.519 nan 8.250 nan 0.000 0.450 140 A N 0.093 122.887 122.820 -0.043 0.000 3.117 140 A HA 0.427 4.747 4.320 -0.000 0.000 0.255 140 A C 0.325 177.894 177.584 -0.026 0.000 1.583 140 A CA 0.582 52.601 52.037 -0.031 0.000 1.234 140 A CB -0.328 18.658 19.000 -0.023 0.000 1.076 140 A HN 0.364 nan 8.150 nan 0.000 0.653 141 A N -1.657 121.145 122.820 -0.031 0.000 2.379 141 A HA 0.484 4.804 4.320 -0.000 0.000 0.221 141 A C 0.592 178.157 177.584 -0.031 0.000 2.885 141 A CA 0.538 52.559 52.037 -0.026 0.000 1.616 141 A CB -0.708 18.281 19.000 -0.020 0.000 0.175 141 A HN 2.288 nan 8.150 nan 0.000 0.587 142 G N -1.347 107.429 108.800 -0.040 0.000 2.324 142 G HA2 0.566 4.526 3.960 -0.000 0.000 0.293 142 G HA3 0.566 4.526 3.960 -0.000 0.000 0.293 142 G C -0.021 174.845 174.900 -0.056 0.000 1.297 142 G CA 0.238 45.313 45.100 -0.042 0.000 0.853 142 G HN 1.566 nan 8.290 nan 0.000 0.535 143 G N -0.195 108.574 108.800 -0.052 0.000 2.349 143 G HA2 0.545 4.505 3.960 -0.000 0.000 0.281 143 G HA3 0.545 4.505 3.960 -0.000 0.000 0.281 143 G C 0.038 174.889 174.900 -0.082 0.000 1.182 143 G CA 0.229 45.291 45.100 -0.062 0.000 0.899 143 G HN 0.934 nan 8.290 nan 0.000 0.455 144 E N 3.040 123.144 120.200 -0.161 0.000 2.035 144 E HA 0.480 4.830 4.350 -0.000 0.000 0.271 144 E C -2.498 173.987 176.600 -0.193 0.000 0.953 144 E CA -1.997 54.222 56.400 -0.301 0.000 0.777 144 E CB 1.968 31.269 29.700 -0.665 0.000 1.104 144 E HN 0.258 nan 8.360 nan 0.000 0.408 145 P HA 0.202 nan 4.420 nan 0.000 0.304 145 P C -0.727 176.671 177.300 0.163 0.000 1.360 145 P CA -0.689 62.433 63.100 0.037 0.000 0.869 145 P CB 1.680 33.401 31.700 0.035 0.000 0.988 146 V N 4.269 124.257 119.914 0.124 0.000 3.170 146 V HA 0.161 4.281 4.120 -0.000 0.000 0.309 146 V C 1.054 177.189 176.094 0.068 0.000 1.071 146 V CA -0.688 61.731 62.300 0.199 0.000 1.063 146 V CB 1.019 32.937 31.823 0.159 0.000 1.123 146 V HN 0.504 nan 8.190 nan 0.000 0.464 147 L N 3.556 124.800 121.223 0.035 0.000 2.236 147 L HA 0.094 4.434 4.340 -0.000 0.000 0.215 147 L C 0.459 177.308 176.870 -0.035 0.000 1.175 147 L CA 0.177 54.965 54.840 -0.086 0.000 0.825 147 L CB -1.272 40.808 42.059 0.034 0.000 1.129 147 L HN 0.549 nan 8.230 nan 0.000 0.612 148 L N -2.321 118.890 121.223 -0.021 0.000 2.482 148 L HA 0.449 4.789 4.340 -0.000 0.000 0.242 148 L C 0.787 177.690 176.870 0.055 0.000 1.210 148 L CA -0.051 54.802 54.840 0.021 0.000 0.819 148 L CB -0.087 41.991 42.059 0.032 0.000 1.203 148 L HN 0.909 nan 8.230 nan 0.000 0.495 149 E N 0.081 120.310 120.200 0.049 0.000 3.596 149 E HA 0.417 4.767 4.350 -0.000 0.000 0.188 149 E C 0.554 177.185 176.600 0.053 0.000 1.232 149 E CA 0.518 56.950 56.400 0.053 0.000 1.460 149 E CB 0.162 29.886 29.700 0.040 0.000 1.513 149 E HN 0.941 nan 8.360 nan 0.000 0.530 150 A N 0.000 122.845 122.820 0.042 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.061 52.037 0.040 0.000 0.836 150 A CB 0.000 19.018 19.000 0.030 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486