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 2c9u_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 T N -2.473 112.108 114.554 0.045 0.000 2.985 2 T HA 0.420 4.766 4.350 -0.007 0.000 0.254 2 T C 0.479 175.239 174.700 0.099 0.000 1.021 2 T CA 0.346 62.486 62.100 0.068 0.000 0.957 2 T CB 0.098 69.005 68.868 0.064 0.000 1.047 2 T HN 0.312 nan 8.240 nan 0.000 0.511 3 K N 0.577 121.029 120.400 0.087 0.000 2.426 3 K HA 0.819 5.135 4.320 -0.007 0.000 0.251 3 K C -1.310 175.337 176.600 0.079 0.000 0.941 3 K CA -0.919 55.437 56.287 0.115 0.000 0.808 3 K CB 2.615 35.184 32.500 0.117 0.000 1.265 3 K HN 0.226 nan 8.250 nan 0.000 0.432 4 A N 1.145 124.032 122.820 0.113 0.000 2.569 4 A HA 0.866 5.182 4.320 -0.007 0.000 0.290 4 A C -1.668 176.017 177.584 0.168 0.000 1.136 4 A CA -0.753 51.325 52.037 0.068 0.000 0.710 4 A CB 2.066 21.009 19.000 -0.096 0.000 1.303 4 A HN 0.401 nan 8.150 nan 0.000 0.413 5 V N -0.958 119.029 119.914 0.123 0.000 3.120 5 V HA 0.670 4.786 4.120 -0.007 0.000 0.303 5 V C -1.518 174.646 176.094 0.117 0.000 1.238 5 V CA -0.264 62.105 62.300 0.115 0.000 1.008 5 V CB 1.805 33.633 31.823 0.008 0.000 1.064 5 V HN 1.730 nan 8.190 nan 0.000 0.434 6 C N 5.164 124.537 119.300 0.122 0.000 2.608 6 C HA 0.773 5.229 4.460 -0.007 0.000 0.325 6 C C -0.887 174.122 174.990 0.031 0.000 1.147 6 C CA -0.330 58.741 59.018 0.089 0.000 1.359 6 C CB 0.997 28.844 27.740 0.178 0.000 1.912 6 C HN 0.810 nan 8.230 nan 0.000 0.466 7 V N 7.453 127.373 119.914 0.010 0.000 2.333 7 V HA 0.351 4.468 4.120 -0.007 0.000 0.274 7 V C 0.115 176.208 176.094 -0.001 0.000 1.028 7 V CA -0.170 62.128 62.300 -0.004 0.000 0.851 7 V CB 1.103 32.920 31.823 -0.011 0.000 1.000 7 V HN 0.738 nan 8.190 nan 0.000 0.456 8 L N 6.219 127.442 121.223 0.001 0.000 2.305 8 L HA 0.535 4.871 4.340 -0.007 0.000 0.281 8 L C 0.170 177.031 176.870 -0.015 0.000 1.085 8 L CA -0.105 54.734 54.840 -0.001 0.000 0.813 8 L CB 0.755 42.823 42.059 0.016 0.000 1.157 8 L HN 0.557 nan 8.230 nan 0.000 0.436 9 K N 2.298 122.685 120.400 -0.022 0.000 2.468 9 K HA 0.808 5.124 4.320 -0.007 0.000 0.252 9 K C -0.505 176.076 176.600 -0.031 0.000 0.932 9 K CA -0.722 55.550 56.287 -0.025 0.000 0.794 9 K CB 2.691 35.178 32.500 -0.021 0.000 1.241 9 K HN 0.743 nan 8.250 nan 0.000 0.428 10 G N 1.113 109.894 108.800 -0.031 0.000 2.559 10 G HA2 0.203 4.159 3.960 -0.007 0.000 0.291 10 G HA3 0.203 4.159 3.960 -0.007 0.000 0.291 10 G C -1.677 173.207 174.900 -0.027 0.000 1.424 10 G CA -0.716 44.365 45.100 -0.032 0.000 0.786 10 G HN 0.411 nan 8.290 nan 0.000 0.485 11 D N -0.177 120.209 120.400 -0.022 0.000 2.458 11 D HA 0.494 5.130 4.640 -0.007 0.000 0.243 11 D C 1.048 177.338 176.300 -0.017 0.000 1.146 11 D CA 1.829 55.819 54.000 -0.016 0.000 0.877 11 D CB 1.428 42.222 40.800 -0.011 0.000 1.176 11 D HN 0.952 nan 8.370 nan 0.000 0.461 12 G N 2.773 111.564 108.800 -0.015 0.000 4.460 12 G HA2 -0.071 3.885 3.960 -0.007 0.000 0.182 12 G HA3 -0.071 3.885 3.960 -0.007 0.000 0.182 12 G C -1.962 172.930 174.900 -0.014 0.000 1.512 12 G CA -0.619 44.471 45.100 -0.016 0.000 0.856 12 G HN 0.495 nan 8.290 nan 0.000 0.289 13 P HA 0.623 nan 4.420 nan 0.000 0.276 13 P C -0.643 176.639 177.300 -0.031 0.000 1.235 13 P CA -0.264 62.823 63.100 -0.022 0.000 0.772 13 P CB 1.927 33.615 31.700 -0.020 0.000 0.871 14 V N 4.589 124.480 119.914 -0.037 0.000 2.383 14 V HA 0.409 4.525 4.120 -0.007 0.000 0.275 14 V C 0.197 176.265 176.094 -0.043 0.000 1.036 14 V CA -0.125 62.145 62.300 -0.051 0.000 0.889 14 V CB 0.581 32.364 31.823 -0.066 0.000 0.985 14 V HN 0.752 nan 8.190 nan 0.000 0.459 15 Q N 4.035 123.809 119.800 -0.044 0.000 2.426 15 Q HA 0.797 5.133 4.340 -0.007 0.000 0.278 15 Q C -0.742 175.236 176.000 -0.036 0.000 1.007 15 Q CA -0.776 55.007 55.803 -0.034 0.000 0.850 15 Q CB 2.618 31.339 28.738 -0.028 0.000 1.427 15 Q HN 0.805 nan 8.270 nan 0.000 0.391 16 G N 1.251 110.033 108.800 -0.029 0.000 2.559 16 G HA2 0.578 4.534 3.960 -0.007 0.000 0.291 16 G HA3 0.578 4.534 3.960 -0.007 0.000 0.291 16 G C -1.720 173.160 174.900 -0.034 0.000 1.424 16 G CA -0.856 44.223 45.100 -0.035 0.000 0.786 16 G HN 0.570 nan 8.290 nan 0.000 0.485 17 I N 0.947 121.484 120.570 -0.054 0.000 2.436 17 I HA 0.420 4.586 4.170 -0.007 0.000 0.289 17 I C -0.806 175.229 176.117 -0.137 0.000 1.010 17 I CA -0.830 60.424 61.300 -0.076 0.000 1.098 17 I CB 1.934 39.887 38.000 -0.078 0.000 1.266 17 I HN 0.130 nan 8.210 nan 0.000 0.434 18 I N 5.755 126.236 120.570 -0.149 0.000 2.406 18 I HA 0.377 4.543 4.170 -0.007 0.000 0.290 18 I C -0.336 175.508 176.117 -0.455 0.000 0.999 18 I CA -0.616 60.505 61.300 -0.299 0.000 1.124 18 I CB 1.510 39.408 38.000 -0.170 0.000 1.289 18 I HN 0.543 nan 8.210 nan 0.000 0.441 19 N N 5.810 124.006 118.700 -0.840 0.000 2.466 19 N HA 0.609 5.345 4.740 -0.007 0.000 0.294 19 N C -1.247 173.637 175.510 -1.043 0.000 1.129 19 N CA -0.280 52.187 53.050 -0.971 0.000 0.931 19 N CB 2.238 39.698 38.487 -1.712 0.000 1.193 19 N HN 0.229 nan 8.380 nan 0.000 0.500 20 F N 0.092 119.828 119.950 -0.355 0.000 2.556 20 F HA 0.360 4.882 4.527 -0.008 0.000 0.314 20 F C 0.311 176.195 175.800 0.140 0.000 1.106 20 F CA -0.759 57.224 58.000 -0.030 0.000 0.911 20 F CB 2.115 41.111 39.000 -0.007 0.000 1.190 20 F HN 0.349 nan 8.300 nan 0.000 0.448 21 E N 2.340 122.833 120.200 0.489 0.000 2.290 21 E HA 0.349 4.695 4.350 -0.007 0.000 0.274 21 E C -1.789 174.965 176.600 0.257 0.000 0.889 21 E CA -0.700 55.923 56.400 0.373 0.000 0.760 21 E CB 2.046 32.008 29.700 0.437 0.000 1.206 21 E HN 0.716 nan 8.360 nan 0.000 0.419 22 Q N 4.380 124.287 119.800 0.178 0.000 2.303 22 Q HA 0.274 4.610 4.340 -0.007 0.000 0.267 22 Q C -0.077 175.978 176.000 0.092 0.000 1.011 22 Q CA -0.444 55.436 55.803 0.127 0.000 0.740 22 Q CB 1.214 30.020 28.738 0.114 0.000 1.250 22 Q HN 0.569 nan 8.270 nan 0.000 0.458 23 K N 1.722 122.167 120.400 0.074 0.000 2.148 23 K HA -0.076 4.240 4.320 -0.007 0.000 0.204 23 K C 0.164 176.789 176.600 0.043 0.000 1.050 23 K CA 1.244 57.563 56.287 0.053 0.000 0.942 23 K CB 0.317 32.840 32.500 0.038 0.000 0.724 23 K HN 0.661 nan 8.250 nan 0.000 0.446 24 E N -1.006 119.219 120.200 0.042 0.000 2.413 24 E HA 0.144 4.490 4.350 -0.007 0.000 0.277 24 E C 0.043 176.664 176.600 0.035 0.000 0.958 24 E CA -0.407 56.013 56.400 0.033 0.000 0.779 24 E CB 1.519 31.234 29.700 0.025 0.000 1.278 24 E HN -0.081 nan 8.360 nan 0.000 0.456 25 S N 1.139 116.855 115.700 0.028 0.000 2.447 25 S HA -0.181 4.285 4.470 -0.007 0.000 0.233 25 S C 1.041 175.654 174.600 0.023 0.000 1.006 25 S CA 1.243 59.458 58.200 0.026 0.000 0.957 25 S CB -0.624 62.585 63.200 0.016 0.000 0.773 25 S HN 0.653 nan 8.310 nan 0.000 0.507 26 N N 1.759 120.471 118.700 0.020 0.000 2.314 26 N HA 0.236 4.972 4.740 -0.007 0.000 0.200 26 N C 0.459 175.985 175.510 0.026 0.000 1.135 26 N CA 0.348 53.408 53.050 0.017 0.000 0.835 26 N CB -0.115 38.378 38.487 0.010 0.000 0.989 26 N HN 0.466 nan 8.380 nan 0.000 0.478 27 G N 0.605 109.427 108.800 0.036 0.000 2.735 27 G HA2 0.583 4.539 3.960 -0.007 0.000 0.301 27 G HA3 0.583 4.539 3.960 -0.007 0.000 0.301 27 G C -2.929 172.007 174.900 0.060 0.000 1.279 27 G CA -1.467 43.659 45.100 0.043 0.000 1.019 27 G HN 0.014 nan 8.290 nan 0.000 0.497 28 P HA 0.317 nan 4.420 nan 0.000 0.274 28 P C -0.522 176.843 177.300 0.109 0.000 1.246 28 P CA -0.342 62.808 63.100 0.083 0.000 0.795 28 P CB 1.476 33.219 31.700 0.071 0.000 1.006 29 V N 1.982 121.981 119.914 0.142 0.000 2.407 29 V HA 0.251 4.367 4.120 -0.007 0.000 0.278 29 V C 0.756 176.976 176.094 0.210 0.000 1.037 29 V CA -0.498 61.920 62.300 0.196 0.000 0.900 29 V CB 0.768 32.736 31.823 0.242 0.000 0.983 29 V HN 0.505 nan 8.190 nan 0.000 0.459 30 K N 3.938 124.481 120.400 0.238 0.000 2.258 30 K HA 0.603 4.919 4.320 -0.007 0.000 0.284 30 K C -1.233 175.607 176.600 0.400 0.000 1.051 30 K CA -0.379 56.064 56.287 0.259 0.000 0.923 30 K CB 1.321 33.922 32.500 0.169 0.000 1.046 30 K HN 0.519 nan 8.250 nan 0.000 0.474 31 V N 5.816 125.911 119.914 0.301 0.000 2.444 31 V HA 0.550 4.666 4.120 -0.007 0.000 0.294 31 V C -1.097 175.128 176.094 0.218 0.000 1.022 31 V CA -0.644 61.699 62.300 0.072 0.000 0.850 31 V CB 0.459 32.277 31.823 -0.008 0.000 0.992 31 V HN 0.953 nan 8.190 nan 0.000 0.426 32 W N 3.489 124.675 121.300 -0.190 0.000 3.213 32 W HA 0.929 5.586 4.660 -0.004 0.000 0.318 32 W C -0.160 176.286 176.519 -0.121 0.000 1.248 32 W CA -0.084 57.190 57.345 -0.120 0.000 1.187 32 W CB 1.297 30.712 29.460 -0.074 0.000 1.403 32 W HN 1.010 nan 8.180 nan 0.000 0.556 33 G N 0.879 109.651 108.800 -0.046 0.000 2.368 33 G HA2 0.516 4.472 3.960 -0.007 0.000 0.269 33 G HA3 0.516 4.472 3.960 -0.007 0.000 0.269 33 G C -1.303 173.565 174.900 -0.052 0.000 1.291 33 G CA -0.351 44.674 45.100 -0.124 0.000 0.903 33 G HN 1.367 nan 8.290 nan 0.000 0.483 34 S N -0.912 114.746 115.700 -0.069 0.000 2.540 34 S HA 0.806 5.272 4.470 -0.007 0.000 0.275 34 S C -0.961 173.597 174.600 -0.069 0.000 1.123 34 S CA -0.724 57.441 58.200 -0.058 0.000 0.907 34 S CB 2.016 65.197 63.200 -0.033 0.000 1.081 34 S HN 0.883 nan 8.310 nan 0.000 0.476 35 I N 2.165 122.686 120.570 -0.081 0.000 2.466 35 I HA 0.476 4.642 4.170 -0.007 0.000 0.289 35 I C -0.322 175.747 176.117 -0.080 0.000 1.026 35 I CA -0.743 60.509 61.300 -0.081 0.000 1.078 35 I CB 2.170 40.107 38.000 -0.105 0.000 1.249 35 I HN 0.779 nan 8.210 nan 0.000 0.429 36 K N 3.466 123.826 120.400 -0.066 0.000 2.238 36 K HA 0.841 5.157 4.320 -0.007 0.000 0.239 36 K C 0.582 177.142 176.600 -0.068 0.000 0.987 36 K CA -0.327 55.924 56.287 -0.059 0.000 0.857 36 K CB 1.936 34.412 32.500 -0.040 0.000 1.154 36 K HN 0.765 nan 8.250 nan 0.000 0.439 37 G N 0.423 109.188 108.800 -0.059 0.000 2.141 37 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.242 37 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.242 37 G C -0.278 174.577 174.900 -0.075 0.000 0.982 37 G CA 0.099 45.166 45.100 -0.055 0.000 0.662 37 G HN 0.386 nan 8.290 nan 0.000 0.527 38 L N 1.470 122.627 121.223 -0.110 0.000 2.379 38 L HA 0.607 4.943 4.340 -0.007 0.000 0.269 38 L C 1.508 178.361 176.870 -0.029 0.000 1.084 38 L CA -0.374 54.355 54.840 -0.185 0.000 0.802 38 L CB 1.277 43.105 42.059 -0.386 0.000 1.175 38 L HN 0.344 nan 8.230 nan 0.000 0.448 39 T N -1.699 112.908 114.554 0.088 0.000 2.918 39 T HA 0.077 4.423 4.350 -0.007 0.000 0.302 39 T C 0.049 174.889 174.700 0.233 0.000 1.045 39 T CA -0.722 61.475 62.100 0.163 0.000 1.114 39 T CB 0.893 69.865 68.868 0.173 0.000 0.965 39 T HN 0.637 nan 8.240 nan 0.000 0.540 40 E N 1.088 121.357 120.200 0.115 0.000 2.465 40 E HA 0.394 4.741 4.350 -0.007 0.000 0.260 40 E C 0.763 177.406 176.600 0.073 0.000 0.980 40 E CA 0.755 57.206 56.400 0.085 0.000 0.927 40 E CB -0.503 29.222 29.700 0.041 0.000 0.934 40 E HN 1.136 nan 8.360 nan 0.000 0.459 41 G N 2.324 111.160 108.800 0.060 0.000 2.362 41 G HA2 -0.117 3.839 3.960 -0.007 0.000 0.517 41 G HA3 -0.117 3.839 3.960 -0.007 0.000 0.517 41 G C -1.459 173.423 174.900 -0.031 0.000 1.256 41 G CA -0.629 44.464 45.100 -0.012 0.000 1.027 41 G HN 0.483 nan 8.290 nan 0.000 0.491 42 L N 1.663 122.810 121.223 -0.127 0.000 2.350 42 L HA 0.626 4.962 4.340 -0.007 0.000 0.275 42 L C 0.383 177.068 176.870 -0.308 0.000 1.099 42 L CA -0.207 54.569 54.840 -0.107 0.000 0.808 42 L CB 1.203 43.227 42.059 -0.059 0.000 1.149 42 L HN 0.603 nan 8.230 nan 0.000 0.442 43 H N 1.535 120.612 119.070 0.012 0.000 2.667 43 H HA 0.367 4.922 4.556 -0.003 0.000 0.353 43 H C 0.010 175.375 175.328 0.062 0.000 1.072 43 H CA -0.746 55.330 56.048 0.045 0.000 1.214 43 H CB 1.852 31.634 29.762 0.033 0.000 1.600 43 H HN 0.745 nan 8.280 nan 0.000 0.527 44 G N 1.518 110.422 108.800 0.173 0.000 2.491 44 G HA2 0.205 4.161 3.960 -0.007 0.000 0.238 44 G HA3 0.205 4.161 3.960 -0.007 0.000 0.238 44 G C -1.021 173.927 174.900 0.080 0.000 1.277 44 G CA 0.144 45.274 45.100 0.051 0.000 0.851 44 G HN 0.389 nan 8.290 nan 0.000 0.573 45 F N 1.898 121.612 119.950 -0.393 0.000 2.730 45 F HA 0.482 5.004 4.527 -0.009 0.000 0.335 45 F C -0.541 175.110 175.800 -0.249 0.000 1.212 45 F CA -0.882 56.990 58.000 -0.212 0.000 1.016 45 F CB 1.200 40.174 39.000 -0.043 0.000 1.290 45 F HN 0.644 nan 8.300 nan 0.000 0.495 46 H N 2.960 122.015 119.070 -0.025 0.000 2.961 46 H HA 0.648 5.201 4.556 -0.006 0.000 0.371 46 H C -1.296 173.991 175.328 -0.069 0.000 1.190 46 H CA -1.426 54.564 56.048 -0.096 0.000 1.138 46 H CB 2.180 31.809 29.762 -0.221 0.000 1.816 46 H HN 0.237 nan 8.280 nan 0.000 0.551 47 V N 2.931 122.888 119.914 0.070 0.000 2.406 47 V HA 0.101 4.217 4.120 -0.007 0.000 0.272 47 V C 0.266 176.424 176.094 0.107 0.000 1.043 47 V CA -0.345 61.998 62.300 0.072 0.000 0.915 47 V CB 0.223 32.068 31.823 0.036 0.000 0.988 47 V HN 0.718 nan 8.190 nan 0.000 0.466 48 H N 2.651 121.729 119.070 0.013 0.000 2.508 48 H HA 0.228 4.781 4.556 -0.005 0.000 0.344 48 H C 0.872 176.146 175.328 -0.090 0.000 1.192 48 H CA -0.411 55.654 56.048 0.028 0.000 1.290 48 H CB 2.194 31.998 29.762 0.070 0.000 1.571 48 H HN 0.754 nan 8.280 nan 0.000 0.555 49 E N 1.988 122.130 120.200 -0.097 0.000 2.077 49 E HA -0.084 4.262 4.350 -0.007 0.000 0.193 49 E C -0.450 175.820 176.600 -0.550 0.000 0.989 49 E CA 0.965 57.111 56.400 -0.422 0.000 0.800 49 E CB 0.280 29.476 29.700 -0.840 0.000 0.746 49 E HN 0.315 nan 8.360 nan 0.000 0.452 50 F N -0.946 119.024 119.950 0.033 0.000 2.450 50 F HA 0.424 4.946 4.527 -0.008 0.000 0.332 50 F C 0.988 176.771 175.800 -0.029 0.000 1.093 50 F CA -0.782 57.213 58.000 -0.009 0.000 1.003 50 F CB 1.865 40.872 39.000 0.011 0.000 1.151 50 F HN -0.122 nan 8.300 nan 0.000 0.474 51 G N 1.000 109.882 108.800 0.136 0.000 3.639 51 G HA2 0.049 4.005 3.960 -0.007 0.000 0.279 51 G HA3 0.049 4.005 3.960 -0.007 0.000 0.279 51 G C -0.860 174.070 174.900 0.050 0.000 1.312 51 G CA -0.086 45.041 45.100 0.046 0.000 1.355 51 G HN 0.504 nan 8.290 nan 0.000 0.595 52 D N 0.288 120.737 120.400 0.082 0.000 2.414 52 D HA 0.119 4.755 4.640 -0.007 0.000 0.232 52 D C -0.073 176.242 176.300 0.025 0.000 1.070 52 D CA -0.538 53.485 54.000 0.038 0.000 0.839 52 D CB 0.708 41.518 40.800 0.017 0.000 1.079 52 D HN 0.208 nan 8.370 nan 0.000 0.521 53 N N 2.829 121.531 118.700 0.003 0.000 2.338 53 N HA -0.042 4.694 4.740 -0.007 0.000 0.251 53 N C 0.973 176.476 175.510 -0.011 0.000 1.199 53 N CA -0.013 53.033 53.050 -0.007 0.000 0.879 53 N CB 0.550 39.029 38.487 -0.013 0.000 1.159 53 N HN 0.404 nan 8.380 nan 0.000 0.514 54 T N -2.441 112.106 114.554 -0.012 0.000 2.788 54 T HA -0.030 4.316 4.350 -0.007 0.000 0.268 54 T C 1.321 176.012 174.700 -0.014 0.000 1.044 54 T CA 1.102 63.193 62.100 -0.016 0.000 1.139 54 T CB -0.072 68.783 68.868 -0.021 0.000 0.867 54 T HN 0.181 nan 8.240 nan 0.000 0.454 55 A N 0.656 123.469 122.820 -0.012 0.000 2.701 55 A HA 0.737 5.053 4.320 -0.007 0.000 0.297 55 A C 1.165 178.742 177.584 -0.010 0.000 1.197 55 A CA 0.085 52.116 52.037 -0.010 0.000 0.963 55 A CB -0.777 18.219 19.000 -0.007 0.000 1.175 55 A HN 1.266 nan 8.150 nan 0.000 0.531 56 G N -1.196 107.595 108.800 -0.014 0.000 2.584 56 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.229 56 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.229 56 G C 0.901 175.785 174.900 -0.027 0.000 1.320 56 G CA -0.247 44.841 45.100 -0.021 0.000 0.891 56 G HN 0.671 nan 8.290 nan 0.000 0.573 57 c N 0.611 119.184 118.600 -0.045 0.000 2.432 57 c HA 0.067 4.633 4.570 -0.007 0.000 0.280 57 c C 3.172 177.226 174.090 -0.059 0.000 1.353 57 c CA 2.115 58.398 56.329 -0.077 0.000 1.766 57 c CB -1.653 40.785 42.510 -0.119 0.000 1.924 57 c HN 0.883 nan 8.230 nan 0.000 0.509 58 T N 0.461 115.003 114.554 -0.021 0.000 2.833 58 T HA -0.144 4.202 4.350 -0.007 0.000 0.269 58 T C 1.793 176.519 174.700 0.043 0.000 1.054 58 T CA 1.717 63.826 62.100 0.014 0.000 1.135 58 T CB -0.334 68.546 68.868 0.021 0.000 0.869 58 T HN 0.572 nan 8.240 nan 0.000 0.466 59 S N 1.486 117.204 115.700 0.031 0.000 2.474 59 S HA 0.110 4.576 4.470 -0.007 0.000 0.235 59 S C 2.394 177.067 174.600 0.121 0.000 0.997 59 S CA 0.581 58.810 58.200 0.047 0.000 0.949 59 S CB -0.398 62.809 63.200 0.013 0.000 0.766 59 S HN 0.646 nan 8.310 nan 0.000 0.517 60 A N 1.089 123.979 122.820 0.116 0.000 2.168 60 A HA 0.445 4.761 4.320 -0.007 0.000 0.215 60 A C 1.477 179.259 177.584 0.331 0.000 1.152 60 A CA 0.922 53.071 52.037 0.186 0.000 0.716 60 A CB -1.010 18.015 19.000 0.041 0.000 0.794 60 A HN 0.781 nan 8.150 nan 0.000 0.465 61 G N -0.781 108.214 108.800 0.325 0.000 2.593 61 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.237 61 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.237 61 G C -2.480 172.619 174.900 0.332 0.000 1.312 61 G CA -0.160 45.154 45.100 0.357 0.000 0.896 61 G HN 0.506 nan 8.290 nan 0.000 0.574 62 P HA 0.279 nan 4.420 nan 0.000 0.289 62 P C -0.055 177.177 177.300 -0.114 0.000 1.299 62 P CA -0.427 62.680 63.100 0.012 0.000 0.766 62 P CB 0.247 31.885 31.700 -0.104 0.000 1.226 63 H N -1.175 117.602 119.070 -0.488 0.000 2.871 63 H HA 0.007 4.559 4.556 -0.007 0.000 0.355 63 H C 0.030 175.141 175.328 -0.362 0.000 1.092 63 H CA -0.575 55.124 56.048 -0.582 0.000 1.420 63 H CB -0.018 29.440 29.762 -0.508 0.000 1.400 63 H HN 0.288 nan 8.280 nan 0.000 0.604 64 F N 3.420 123.221 119.950 -0.248 0.000 2.533 64 F HA 0.004 4.528 4.527 -0.006 0.000 0.378 64 F C 0.141 175.804 175.800 -0.228 0.000 1.070 64 F CA -0.529 57.330 58.000 -0.236 0.000 1.172 64 F CB -0.096 38.800 39.000 -0.174 0.000 1.085 64 F HN 0.466 nan 8.300 nan 0.000 0.552 65 N N 8.059 126.417 118.700 -0.570 0.000 2.697 65 N HA 0.305 5.041 4.740 -0.007 0.000 0.253 65 N C -2.157 173.080 175.510 -0.456 0.000 1.604 65 N CA -1.510 51.226 53.050 -0.523 0.000 0.772 65 N CB 0.580 38.772 38.487 -0.491 0.000 1.267 65 N HN 0.256 nan 8.380 nan 0.000 0.510 66 P HA -0.044 nan 4.420 nan 0.000 0.222 66 P C 0.804 177.993 177.300 -0.184 0.000 1.147 66 P CA 0.775 63.667 63.100 -0.348 0.000 0.790 66 P CB 0.628 32.102 31.700 -0.376 0.000 0.780 67 L N -1.091 120.015 121.223 -0.196 0.000 2.640 67 L HA 0.174 4.510 4.340 -0.007 0.000 0.230 67 L C 0.466 177.299 176.870 -0.062 0.000 1.123 67 L CA -0.016 54.772 54.840 -0.087 0.000 0.900 67 L CB -0.439 41.580 42.059 -0.066 0.000 1.146 67 L HN -0.165 nan 8.230 nan 0.000 0.484 68 S N 0.268 115.922 115.700 -0.078 0.000 3.641 68 S HA -0.182 4.284 4.470 -0.007 0.000 0.346 68 S C 0.578 175.179 174.600 0.002 0.000 1.074 68 S CA 0.687 58.863 58.200 -0.040 0.000 1.026 68 S CB -1.261 61.921 63.200 -0.030 0.000 0.908 68 S HN 0.488 nan 8.310 nan 0.000 0.479 69 R N 0.735 121.256 120.500 0.034 0.000 2.541 69 R HA 0.473 4.809 4.340 -0.007 0.000 0.254 69 R C 0.496 176.853 176.300 0.094 0.000 1.130 69 R CA -0.729 55.394 56.100 0.039 0.000 1.152 69 R CB 0.621 30.918 30.300 -0.005 0.000 1.222 69 R HN 0.187 nan 8.270 nan 0.000 0.579 70 K N 0.684 121.067 120.400 -0.027 0.000 2.126 70 K HA 0.070 4.386 4.320 -0.007 0.000 0.257 70 K C -0.172 176.155 176.600 -0.455 0.000 1.007 70 K CA -0.428 55.800 56.287 -0.097 0.000 0.928 70 K CB 0.533 32.991 32.500 -0.070 0.000 1.013 70 K HN 0.437 nan 8.250 nan 0.000 0.473 71 H N -0.425 118.255 119.070 -0.650 0.000 2.815 71 H HA 0.240 4.792 4.556 -0.007 0.000 0.350 71 H C 0.035 175.153 175.328 -0.349 0.000 1.080 71 H CA 1.083 56.660 56.048 -0.785 0.000 1.433 71 H CB 0.580 30.139 29.762 -0.337 0.000 1.432 71 H HN 0.679 nan 8.280 nan 0.000 0.592 72 G N 1.810 110.075 108.800 -0.892 0.000 2.782 72 G HA2 0.502 4.458 3.960 -0.007 0.000 0.304 72 G HA3 0.502 4.458 3.960 -0.007 0.000 0.304 72 G C -0.404 174.185 174.900 -0.518 0.000 1.315 72 G CA -0.510 44.263 45.100 -0.544 0.000 0.791 72 G HN 0.890 nan 8.290 nan 0.000 0.519 73 G N -0.908 107.750 108.800 -0.236 0.000 2.502 73 G HA2 0.565 4.521 3.960 -0.007 0.000 0.305 73 G HA3 0.565 4.521 3.960 -0.007 0.000 0.305 73 G C -1.088 173.764 174.900 -0.079 0.000 1.190 73 G CA -0.953 44.076 45.100 -0.117 0.000 0.933 73 G HN 0.338 nan 8.290 nan 0.000 0.503 74 P HA -0.035 nan 4.420 nan 0.000 0.220 74 P C 1.082 178.382 177.300 0.000 0.000 1.148 74 P CA 1.084 64.188 63.100 0.007 0.000 0.803 74 P CB 0.320 32.051 31.700 0.052 0.000 0.782 75 K N -0.732 119.665 120.400 -0.006 0.000 2.459 75 K HA 0.043 4.359 4.320 -0.007 0.000 0.193 75 K C 0.257 176.845 176.600 -0.019 0.000 1.030 75 K CA 0.169 56.453 56.287 -0.005 0.000 1.026 75 K CB -0.092 32.407 32.500 -0.002 0.000 0.809 75 K HN 0.205 nan 8.250 nan 0.000 0.504 76 D N 1.220 121.596 120.400 -0.040 0.000 2.304 76 D HA -0.017 4.619 4.640 -0.007 0.000 0.247 76 D C 0.792 177.065 176.300 -0.046 0.000 1.089 76 D CA 0.043 54.013 54.000 -0.050 0.000 0.910 76 D CB 1.558 42.310 40.800 -0.081 0.000 1.199 76 D HN 0.065 nan 8.370 nan 0.000 0.426 77 E N 0.813 120.991 120.200 -0.037 0.000 2.107 77 E HA -0.183 4.163 4.350 -0.007 0.000 0.191 77 E C -0.001 176.570 176.600 -0.048 0.000 0.982 77 E CA 0.623 57.004 56.400 -0.032 0.000 0.809 77 E CB 0.287 29.975 29.700 -0.021 0.000 0.756 77 E HN 0.271 nan 8.360 nan 0.000 0.459 78 E N 0.990 121.152 120.200 -0.063 0.000 1.996 78 E HA 0.084 4.430 4.350 -0.007 0.000 0.280 78 E C -0.941 175.575 176.600 -0.141 0.000 1.092 78 E CA -0.143 56.206 56.400 -0.085 0.000 0.862 78 E CB 0.177 29.831 29.700 -0.076 0.000 1.066 78 E HN 0.213 nan 8.360 nan 0.000 0.396 79 R N 2.022 122.430 120.500 -0.153 0.000 2.716 79 R HA 0.425 4.762 4.340 -0.007 0.000 0.271 79 R C -0.871 175.332 176.300 -0.162 0.000 1.028 79 R CA -0.949 55.009 56.100 -0.236 0.000 0.883 79 R CB 0.661 30.853 30.300 -0.180 0.000 1.250 79 R HN 0.383 nan 8.270 nan 0.000 0.465 80 H N -0.132 118.868 119.070 -0.117 0.000 2.615 80 H HA 0.095 4.647 4.556 -0.007 0.000 0.363 80 H C 1.095 176.314 175.328 -0.182 0.000 1.148 80 H CA -0.641 55.322 56.048 -0.142 0.000 1.401 80 H CB 1.597 31.330 29.762 -0.048 0.000 1.461 80 H HN 0.269 nan 8.280 nan 0.000 0.588 81 V N 2.398 122.198 119.914 -0.191 0.000 2.392 81 V HA -0.220 3.896 4.120 -0.007 0.000 0.249 81 V C 2.287 178.363 176.094 -0.031 0.000 1.059 81 V CA 2.355 64.510 62.300 -0.242 0.000 1.051 81 V CB -0.704 30.762 31.823 -0.595 0.000 0.658 81 V HN 1.076 nan 8.190 nan 0.000 0.455 82 G N -0.727 108.090 108.800 0.028 0.000 2.848 82 G HA2 -0.079 3.877 3.960 -0.007 0.000 0.208 82 G HA3 -0.079 3.877 3.960 -0.007 0.000 0.208 82 G C 0.166 175.113 174.900 0.077 0.000 1.152 82 G CA -0.060 45.102 45.100 0.103 0.000 0.789 82 G HN 0.453 nan 8.290 nan 0.000 0.531 83 D N 0.741 121.190 120.400 0.081 0.000 2.402 83 D HA 0.211 4.847 4.640 -0.007 0.000 0.235 83 D C 1.098 177.472 176.300 0.123 0.000 1.226 83 D CA -0.003 54.060 54.000 0.106 0.000 0.918 83 D CB 1.173 41.947 40.800 -0.044 0.000 1.043 83 D HN 0.118 nan 8.370 nan 0.000 0.506 84 L N 1.304 122.642 121.223 0.191 0.000 2.667 84 L HA 0.246 4.582 4.340 -0.007 0.000 0.232 84 L C 1.537 178.547 176.870 0.232 0.000 1.138 84 L CA -0.200 54.760 54.840 0.200 0.000 0.921 84 L CB -0.192 41.996 42.059 0.215 0.000 1.180 84 L HN 0.552 nan 8.230 nan 0.000 0.487 85 G N 0.939 109.867 108.800 0.212 0.000 2.509 85 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.256 85 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.256 85 G C -0.276 174.726 174.900 0.170 0.000 1.152 85 G CA -0.420 44.781 45.100 0.167 0.000 0.951 85 G HN 0.272 nan 8.290 nan 0.000 0.559 86 N N 0.024 118.795 118.700 0.117 0.000 2.265 86 N HA 0.618 5.354 4.740 -0.007 0.000 0.300 86 N C -0.040 175.470 175.510 -0.000 0.000 1.148 86 N CA 0.251 53.346 53.050 0.076 0.000 0.772 86 N CB 2.386 40.902 38.487 0.049 0.000 1.434 86 N HN 1.263 nan 8.380 nan 0.000 0.481 87 V N -1.324 118.547 119.914 -0.071 0.000 2.850 87 V HA 0.716 4.832 4.120 -0.007 0.000 0.315 87 V C 0.065 176.140 176.094 -0.031 0.000 1.064 87 V CA -0.352 61.852 62.300 -0.161 0.000 0.979 87 V CB 1.620 33.186 31.823 -0.429 0.000 1.039 87 V HN 0.548 nan 8.190 nan 0.000 0.452 88 T N 3.201 117.734 114.554 -0.035 0.000 2.786 88 T HA 0.766 5.112 4.350 -0.007 0.000 0.283 88 T C -0.021 174.690 174.700 0.018 0.000 0.992 88 T CA 0.101 62.210 62.100 0.015 0.000 0.954 88 T CB 1.192 70.058 68.868 -0.003 0.000 0.934 88 T HN 1.326 nan 8.240 nan 0.000 0.440 89 A N 3.413 126.278 122.820 0.075 0.000 2.306 89 A HA 0.676 4.992 4.320 -0.007 0.000 0.314 89 A C 0.260 177.865 177.584 0.036 0.000 1.164 89 A CA -0.873 51.190 52.037 0.043 0.000 0.822 89 A CB 0.434 19.471 19.000 0.061 0.000 1.130 89 A HN 0.853 nan 8.150 nan 0.000 0.496 90 D N 1.160 121.568 120.400 0.013 0.000 2.447 90 D HA 0.146 4.782 4.640 -0.007 0.000 0.265 90 D C 0.834 177.142 176.300 0.014 0.000 1.250 90 D CA -0.473 53.533 54.000 0.010 0.000 1.046 90 D CB 0.440 41.241 40.800 0.001 0.000 1.095 90 D HN 0.293 nan 8.370 nan 0.000 0.555 91 K N -0.775 119.631 120.400 0.010 0.000 2.209 91 K HA -0.110 4.206 4.320 -0.007 0.000 0.204 91 K C 0.917 177.522 176.600 0.008 0.000 1.048 91 K CA 1.254 57.547 56.287 0.011 0.000 0.940 91 K CB -0.353 32.151 32.500 0.007 0.000 0.729 91 K HN 0.334 nan 8.250 nan 0.000 0.451 92 D N -0.671 119.731 120.400 0.003 0.000 2.363 92 D HA 0.054 4.690 4.640 -0.007 0.000 0.226 92 D C 0.585 176.882 176.300 -0.005 0.000 1.020 92 D CA 1.018 55.018 54.000 -0.001 0.000 0.892 92 D CB 0.193 40.990 40.800 -0.004 0.000 0.900 92 D HN 0.467 nan 8.370 nan 0.000 0.531 93 G N 0.381 109.179 108.800 -0.002 0.000 2.143 93 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.248 93 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.248 93 G C 0.317 175.196 174.900 -0.035 0.000 0.991 93 G CA 0.270 45.362 45.100 -0.013 0.000 0.689 93 G HN 0.267 nan 8.290 nan 0.000 0.522 94 V N 0.573 120.471 119.914 -0.028 0.000 2.398 94 V HA 0.785 4.901 4.120 -0.007 0.000 0.286 94 V C 0.598 176.667 176.094 -0.041 0.000 1.026 94 V CA -0.263 62.014 62.300 -0.039 0.000 0.868 94 V CB 1.631 33.437 31.823 -0.028 0.000 0.982 94 V HN 1.119 nan 8.190 nan 0.000 0.443 95 A N 3.302 126.083 122.820 -0.066 0.000 2.260 95 A HA 0.502 4.818 4.320 -0.007 0.000 0.314 95 A C -0.264 177.272 177.584 -0.080 0.000 1.257 95 A CA -0.480 51.510 52.037 -0.078 0.000 0.871 95 A CB 0.394 19.321 19.000 -0.122 0.000 1.166 95 A HN 0.791 nan 8.150 nan 0.000 0.522 96 D N 2.954 123.319 120.400 -0.058 0.000 2.347 96 D HA 0.356 4.992 4.640 -0.007 0.000 0.235 96 D C -0.629 175.636 176.300 -0.057 0.000 1.149 96 D CA 0.230 54.206 54.000 -0.040 0.000 0.850 96 D CB 1.313 42.105 40.800 -0.014 0.000 1.061 96 D HN 0.208 nan 8.370 nan 0.000 0.487 97 V N 2.719 122.591 119.914 -0.069 0.000 2.439 97 V HA 0.346 4.462 4.120 -0.007 0.000 0.282 97 V C 0.385 176.491 176.094 0.020 0.000 1.039 97 V CA -0.314 61.927 62.300 -0.098 0.000 0.913 97 V CB 1.509 33.212 31.823 -0.199 0.000 0.983 97 V HN 0.499 nan 8.190 nan 0.000 0.460 98 S N 5.824 121.540 115.700 0.026 0.000 2.680 98 S HA 0.677 5.143 4.470 -0.007 0.000 0.262 98 S C -1.130 173.508 174.600 0.064 0.000 1.138 98 S CA -0.393 57.854 58.200 0.078 0.000 1.072 98 S CB 0.277 63.502 63.200 0.042 0.000 1.097 98 S HN 0.559 nan 8.310 nan 0.000 0.468 99 I N 3.116 123.748 120.570 0.103 0.000 2.647 99 I HA 0.504 4.670 4.170 -0.007 0.000 0.295 99 I C -0.461 175.727 176.117 0.117 0.000 1.078 99 I CA -0.604 60.761 61.300 0.107 0.000 1.048 99 I CB 2.375 40.467 38.000 0.153 0.000 1.239 99 I HN 0.489 nan 8.210 nan 0.000 0.421 100 E N 3.539 123.796 120.200 0.096 0.000 2.210 100 E HA 0.422 4.768 4.350 -0.007 0.000 0.266 100 E C -1.678 174.983 176.600 0.101 0.000 0.883 100 E CA -0.665 55.794 56.400 0.097 0.000 0.761 100 E CB 2.713 32.451 29.700 0.063 0.000 1.156 100 E HN 0.445 nan 8.360 nan 0.000 0.412 101 D N 0.398 120.871 120.400 0.120 0.000 2.879 101 D HA 0.122 4.758 4.640 -0.007 0.000 0.236 101 D C 0.156 176.522 176.300 0.110 0.000 1.171 101 D CA -0.383 53.686 54.000 0.115 0.000 0.868 101 D CB 1.420 42.303 40.800 0.138 0.000 1.598 101 D HN 0.276 nan 8.370 nan 0.000 0.497 102 S N 1.528 117.282 115.700 0.090 0.000 2.540 102 S HA 0.087 4.553 4.470 -0.007 0.000 0.218 102 S C 1.100 175.761 174.600 0.101 0.000 0.977 102 S CA 0.018 58.269 58.200 0.085 0.000 0.918 102 S CB 0.312 63.550 63.200 0.062 0.000 0.806 102 S HN 0.289 nan 8.310 nan 0.000 0.496 103 V N 2.257 122.238 119.914 0.111 0.000 2.581 103 V HA 0.305 4.421 4.120 -0.007 0.000 0.240 103 V C 1.359 177.564 176.094 0.186 0.000 1.054 103 V CA 0.482 62.865 62.300 0.138 0.000 1.076 103 V CB -0.447 31.419 31.823 0.072 0.000 0.748 103 V HN 0.691 nan 8.190 nan 0.000 0.474 104 I N -0.951 119.711 120.570 0.154 0.000 3.060 104 I HA 0.453 4.620 4.170 -0.007 0.000 0.285 104 I C 0.160 176.383 176.117 0.175 0.000 1.190 104 I CA 0.587 61.993 61.300 0.178 0.000 1.363 104 I CB 0.672 38.770 38.000 0.163 0.000 1.396 104 I HN 0.128 nan 8.210 nan 0.000 0.607 105 S N 2.514 118.311 115.700 0.161 0.000 2.607 105 S HA 0.559 5.025 4.470 -0.007 0.000 0.273 105 S C -0.055 174.577 174.600 0.054 0.000 1.148 105 S CA -0.905 57.363 58.200 0.113 0.000 0.833 105 S CB 1.627 64.895 63.200 0.114 0.000 1.130 105 S HN 0.697 nan 8.310 nan 0.000 0.470 106 L N 2.304 123.549 121.223 0.036 0.000 2.667 106 L HA 0.358 4.694 4.340 -0.007 0.000 0.232 106 L C 0.391 177.260 176.870 -0.001 0.000 1.138 106 L CA -0.062 54.773 54.840 -0.008 0.000 0.921 106 L CB -0.035 42.028 42.059 0.006 0.000 1.180 106 L HN 0.669 nan 8.230 nan 0.000 0.487 107 S N -1.803 113.909 115.700 0.019 0.000 2.656 107 S HA 0.820 5.286 4.470 -0.007 0.000 0.273 107 S C -0.023 174.593 174.600 0.027 0.000 1.168 107 S CA -0.171 58.038 58.200 0.015 0.000 0.817 107 S CB 2.039 65.246 63.200 0.013 0.000 1.146 107 S HN 0.301 nan 8.310 nan 0.000 0.475 108 G N 1.264 110.075 108.800 0.019 0.000 2.698 108 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.233 108 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.233 108 G C 0.027 174.959 174.900 0.054 0.000 1.352 108 G CA 0.632 45.742 45.100 0.016 0.000 0.879 108 G HN 1.022 nan 8.290 nan 0.000 0.567 109 D N -0.866 119.559 120.400 0.042 0.000 2.312 109 D HA 0.031 4.667 4.640 -0.007 0.000 0.211 109 D C 1.822 178.331 176.300 0.349 0.000 0.964 109 D CA 1.340 55.423 54.000 0.139 0.000 0.877 109 D CB -0.159 40.699 40.800 0.096 0.000 0.924 109 D HN 0.596 nan 8.370 nan 0.000 0.515 110 H N -1.087 118.058 119.070 0.126 0.000 2.538 110 H HA 0.179 4.731 4.556 -0.007 0.000 0.286 110 H C 0.317 175.791 175.328 0.243 0.000 1.035 110 H CA -0.864 55.309 56.048 0.209 0.000 1.169 110 H CB 0.088 29.915 29.762 0.108 0.000 1.417 110 H HN 0.092 nan 8.280 nan 0.000 0.567 111 C N 2.283 121.730 119.300 0.245 0.000 2.634 111 C HA 0.020 4.476 4.460 -0.007 0.000 0.418 111 C C 2.029 176.967 174.990 -0.086 0.000 1.373 111 C CA -0.199 58.859 59.018 0.066 0.000 1.756 111 C CB -1.203 26.545 27.740 0.013 0.000 2.589 111 C HN 0.702 nan 8.230 nan 0.000 0.602 112 I N 4.902 125.372 120.570 -0.166 0.000 3.956 112 I HA 0.331 4.497 4.170 -0.007 0.000 0.333 112 I C 0.276 176.189 176.117 -0.340 0.000 1.302 112 I CA -0.239 60.855 61.300 -0.342 0.000 1.122 112 I CB -0.414 37.417 38.000 -0.282 0.000 1.013 112 I HN 0.351 nan 8.210 nan 0.000 0.405 113 I N 3.690 124.108 120.570 -0.253 0.000 2.683 113 I HA 0.128 4.294 4.170 -0.007 0.000 0.286 113 I C 1.565 177.570 176.117 -0.186 0.000 1.175 113 I CA 1.297 62.470 61.300 -0.211 0.000 1.429 113 I CB -0.190 37.728 38.000 -0.135 0.000 1.371 113 I HN 0.607 nan 8.210 nan 0.000 0.569 114 G N 6.076 114.780 108.800 -0.159 0.000 2.179 114 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.260 114 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.260 114 G C 0.593 175.414 174.900 -0.131 0.000 0.977 114 G CA -0.129 44.901 45.100 -0.118 0.000 0.641 114 G HN 0.593 nan 8.290 nan 0.000 0.533 115 R N -0.588 119.793 120.500 -0.200 0.000 2.843 115 R HA 0.697 5.033 4.340 -0.007 0.000 0.232 115 R C -0.517 175.707 176.300 -0.127 0.000 1.305 115 R CA -0.345 55.634 56.100 -0.201 0.000 1.096 115 R CB 0.700 30.767 30.300 -0.389 0.000 1.455 115 R HN 0.115 nan 8.270 nan 0.000 0.520 116 T N 1.704 116.215 114.554 -0.072 0.000 2.779 116 T HA 0.290 4.636 4.350 -0.007 0.000 0.280 116 T C -0.809 173.880 174.700 -0.017 0.000 0.987 116 T CA -0.590 61.490 62.100 -0.033 0.000 0.966 116 T CB 1.043 69.906 68.868 -0.008 0.000 0.933 116 T HN 0.151 nan 8.240 nan 0.000 0.442 117 L N 5.297 126.500 121.223 -0.034 0.000 2.305 117 L HA 0.664 5.000 4.340 -0.007 0.000 0.281 117 L C -0.906 175.928 176.870 -0.060 0.000 1.085 117 L CA -0.067 54.741 54.840 -0.053 0.000 0.813 117 L CB 0.773 42.818 42.059 -0.022 0.000 1.157 117 L HN 0.426 nan 8.230 nan 0.000 0.436 118 V N 5.591 125.467 119.914 -0.063 0.000 2.656 118 V HA 0.514 4.630 4.120 -0.007 0.000 0.307 118 V C -0.646 175.435 176.094 -0.023 0.000 1.051 118 V CA -0.789 61.447 62.300 -0.108 0.000 0.893 118 V CB 1.935 33.597 31.823 -0.268 0.000 0.999 118 V HN 0.559 nan 8.190 nan 0.000 0.426 119 V N 4.535 124.442 119.914 -0.012 0.000 2.513 119 V HA 0.608 4.724 4.120 -0.007 0.000 0.299 119 V C -0.497 175.571 176.094 -0.043 0.000 1.035 119 V CA -0.195 62.172 62.300 0.111 0.000 0.889 119 V CB 1.541 33.455 31.823 0.153 0.000 0.988 119 V HN 0.922 nan 8.190 nan 0.000 0.440 120 H N 3.370 122.519 119.070 0.131 0.000 2.615 120 H HA 0.334 4.887 4.556 -0.004 0.000 0.346 120 H C 0.565 176.040 175.328 0.246 0.000 1.200 120 H CA -0.098 56.042 56.048 0.154 0.000 1.264 120 H CB 2.116 31.973 29.762 0.157 0.000 1.699 120 H HN 0.831 nan 8.280 nan 0.000 0.567 121 E N 1.124 121.524 120.200 0.334 0.000 2.072 121 E HA -0.081 4.265 4.350 -0.007 0.000 0.191 121 E C -0.339 176.389 176.600 0.213 0.000 0.985 121 E CA 1.090 57.657 56.400 0.278 0.000 0.801 121 E CB 0.378 30.183 29.700 0.176 0.000 0.750 121 E HN 0.412 nan 8.360 nan 0.000 0.452 122 K N -0.354 120.132 120.400 0.143 0.000 2.258 122 K HA 0.552 4.868 4.320 -0.007 0.000 0.236 122 K C -0.730 175.860 176.600 -0.016 0.000 1.008 122 K CA -0.606 55.686 56.287 0.008 0.000 0.869 122 K CB 1.680 34.200 32.500 0.033 0.000 1.171 122 K HN 0.043 nan 8.250 nan 0.000 0.447 123 A N 1.067 123.848 122.820 -0.064 0.000 2.445 123 A HA 0.030 4.346 4.320 -0.007 0.000 0.242 123 A C -0.325 177.278 177.584 0.033 0.000 1.075 123 A CA -0.036 51.985 52.037 -0.026 0.000 0.777 123 A CB 0.109 19.087 19.000 -0.036 0.000 1.013 123 A HN 0.694 nan 8.150 nan 0.000 0.493 124 D N 0.938 121.384 120.400 0.077 0.000 2.312 124 D HA 0.136 4.772 4.640 -0.007 0.000 0.252 124 D C 0.294 176.670 176.300 0.127 0.000 1.150 124 D CA -0.177 53.912 54.000 0.150 0.000 0.870 124 D CB 1.036 42.004 40.800 0.279 0.000 1.153 124 D HN 0.524 nan 8.370 nan 0.000 0.457 125 D N 3.829 124.299 120.400 0.116 0.000 2.336 125 D HA -0.066 4.570 4.640 -0.007 0.000 0.229 125 D C 1.200 177.562 176.300 0.103 0.000 1.061 125 D CA -0.070 53.981 54.000 0.086 0.000 0.875 125 D CB -0.564 40.270 40.800 0.056 0.000 0.904 125 D HN 0.567 nan 8.370 nan 0.000 0.525 126 L N -1.513 119.811 121.223 0.169 0.000 4.232 126 L HA -0.237 4.099 4.340 -0.007 0.000 0.415 126 L C 1.347 178.238 176.870 0.036 0.000 1.168 126 L CA 0.230 55.115 54.840 0.076 0.000 0.966 126 L CB -2.199 39.872 42.059 0.020 0.000 2.052 126 L HN 0.421 nan 8.230 nan 0.000 0.887 127 G N -0.597 108.297 108.800 0.157 0.000 2.159 127 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.256 127 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.256 127 G C 0.617 175.539 174.900 0.037 0.000 0.977 127 G CA 0.581 45.739 45.100 0.097 0.000 0.652 127 G HN 0.510 nan 8.290 nan 0.000 0.531 128 K N 0.159 120.580 120.400 0.035 0.000 2.399 128 K HA 0.313 4.629 4.320 -0.007 0.000 0.204 128 K C 2.118 178.728 176.600 0.017 0.000 1.023 128 K CA 0.346 56.643 56.287 0.017 0.000 1.127 128 K CB 0.675 33.182 32.500 0.012 0.000 0.856 128 K HN 0.269 nan 8.250 nan 0.000 0.514 129 G N 0.693 109.507 108.800 0.023 0.000 2.813 129 G HA2 0.005 3.961 3.960 -0.007 0.000 0.209 129 G HA3 0.005 3.961 3.960 -0.007 0.000 0.209 129 G C 1.033 175.939 174.900 0.009 0.000 1.150 129 G CA 0.403 45.513 45.100 0.017 0.000 0.785 129 G HN 0.368 nan 8.290 nan 0.000 0.535 130 G N 0.092 108.897 108.800 0.008 0.000 2.187 130 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.261 130 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.261 130 G C 0.205 175.106 174.900 0.002 0.000 1.000 130 G CA 0.719 45.821 45.100 0.003 0.000 0.718 130 G HN 1.021 nan 8.290 nan 0.000 0.519 131 N N -1.370 117.331 118.700 0.001 0.000 2.457 131 N HA 0.593 5.329 4.740 -0.007 0.000 0.290 131 N C 0.727 176.234 175.510 -0.005 0.000 1.232 131 N CA -0.365 52.684 53.050 -0.002 0.000 0.852 131 N CB 0.803 39.289 38.487 -0.002 0.000 1.313 131 N HN -0.007 nan 8.380 nan 0.000 0.522 132 E N 0.055 120.251 120.200 -0.007 0.000 2.070 132 E HA -0.292 4.054 4.350 -0.007 0.000 0.197 132 E C 1.305 177.894 176.600 -0.019 0.000 1.004 132 E CA 1.758 58.152 56.400 -0.011 0.000 0.805 132 E CB -0.120 29.574 29.700 -0.010 0.000 0.744 132 E HN 0.794 nan 8.360 nan 0.000 0.451 133 E N -0.563 119.622 120.200 -0.024 0.000 2.204 133 E HA -0.188 4.158 4.350 -0.007 0.000 0.195 133 E C 1.897 178.463 176.600 -0.057 0.000 0.990 133 E CA 1.039 57.413 56.400 -0.044 0.000 0.821 133 E CB -0.268 29.409 29.700 -0.038 0.000 0.750 133 E HN 0.220 nan 8.360 nan 0.000 0.477 134 S N -0.340 115.344 115.700 -0.025 0.000 2.383 134 S HA -0.148 4.318 4.470 -0.007 0.000 0.229 134 S C 1.824 176.442 174.600 0.030 0.000 1.030 134 S CA 1.846 60.046 58.200 0.000 0.000 1.002 134 S CB -0.423 62.791 63.200 0.022 0.000 0.829 134 S HN 0.538 nan 8.310 nan 0.000 0.467 135 T N -1.756 112.807 114.554 0.015 0.000 3.206 135 T HA 0.394 4.740 4.350 -0.007 0.000 0.253 135 T C 0.955 175.670 174.700 0.024 0.000 1.042 135 T CA -0.273 61.850 62.100 0.037 0.000 0.931 135 T CB 0.197 69.069 68.868 0.006 0.000 1.029 135 T HN 0.370 nan 8.240 nan 0.000 0.564 136 K N 0.910 121.280 120.400 -0.051 0.000 2.353 136 K HA 0.132 4.448 4.320 -0.007 0.000 0.206 136 K C 2.185 178.563 176.600 -0.371 0.000 1.191 136 K CA 0.892 57.119 56.287 -0.100 0.000 0.897 136 K CB 0.437 32.873 32.500 -0.106 0.000 1.283 136 K HN 0.362 nan 8.250 nan 0.000 0.477 137 T N -3.341 110.929 114.554 -0.473 0.000 2.959 137 T HA 0.227 4.573 4.350 -0.007 0.000 0.254 137 T C 1.404 175.690 174.700 -0.691 0.000 1.003 137 T CA 0.536 62.257 62.100 -0.632 0.000 0.950 137 T CB 0.977 69.667 68.868 -0.296 0.000 1.090 137 T HN 0.314 nan 8.240 nan 0.000 0.503 138 G N 2.608 111.091 108.800 -0.528 0.000 2.162 138 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.260 138 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.260 138 G C 0.389 175.263 174.900 -0.043 0.000 0.976 138 G CA 0.152 45.162 45.100 -0.150 0.000 0.655 138 G HN 0.664 nan 8.290 nan 0.000 0.533 139 N N -2.142 116.513 118.700 -0.074 0.000 2.754 139 N HA -0.240 4.496 4.740 -0.007 0.000 0.248 139 N C 1.210 176.718 175.510 -0.003 0.000 1.093 139 N CA 1.478 54.514 53.050 -0.024 0.000 0.699 139 N CB -1.403 37.082 38.487 -0.004 0.000 1.016 139 N HN 1.612 nan 8.380 nan 0.000 0.552 140 A N -0.257 122.544 122.820 -0.031 0.000 2.251 140 A HA 0.505 4.821 4.320 -0.007 0.000 0.209 140 A C 1.528 179.162 177.584 0.084 0.000 1.187 140 A CA 1.353 53.377 52.037 -0.023 0.000 0.823 140 A CB -0.083 18.821 19.000 -0.160 0.000 0.846 140 A HN 1.168 nan 8.150 nan 0.000 0.486 141 G N -0.085 108.779 108.800 0.106 0.000 2.598 141 G HA2 -0.102 3.854 3.960 -0.007 0.000 0.244 141 G HA3 -0.102 3.854 3.960 -0.007 0.000 0.244 141 G C 0.372 175.453 174.900 0.303 0.000 1.302 141 G CA 0.159 45.359 45.100 0.167 0.000 0.903 141 G HN 1.742 nan 8.290 nan 0.000 0.575 142 S N -0.306 115.524 115.700 0.216 0.000 2.584 142 S HA 0.527 4.993 4.470 -0.007 0.000 0.270 142 S C 0.492 175.178 174.600 0.144 0.000 1.346 142 S CA 0.358 58.660 58.200 0.169 0.000 1.018 142 S CB 0.919 64.175 63.200 0.093 0.000 0.899 142 S HN 0.805 nan 8.310 nan 0.000 0.542 143 R N 1.580 122.077 120.500 -0.004 0.000 2.196 143 R HA 0.330 4.666 4.340 -0.007 0.000 0.340 143 R C 0.462 176.691 176.300 -0.119 0.000 1.043 143 R CA -0.289 55.682 56.100 -0.216 0.000 0.883 143 R CB 0.345 30.508 30.300 -0.229 0.000 1.078 143 R HN 0.656 nan 8.270 nan 0.000 0.462 144 L N 1.463 122.621 121.223 -0.109 0.000 2.249 144 L HA 0.237 4.573 4.340 -0.007 0.000 0.207 144 L C 0.805 177.635 176.870 -0.067 0.000 1.090 144 L CA 0.436 55.242 54.840 -0.056 0.000 0.802 144 L CB 0.082 42.120 42.059 -0.035 0.000 0.947 144 L HN 0.616 nan 8.230 nan 0.000 0.453 145 A N -1.404 121.364 122.820 -0.088 0.000 2.608 145 A HA 0.666 4.982 4.320 -0.007 0.000 0.292 145 A C -1.343 176.194 177.584 -0.078 0.000 1.066 145 A CA -0.650 51.347 52.037 -0.067 0.000 0.676 145 A CB 1.201 20.173 19.000 -0.046 0.000 1.277 145 A HN 0.075 nan 8.150 nan 0.000 0.413 146 c N -0.731 117.833 118.600 -0.061 0.000 3.321 146 c HA 1.031 5.597 4.570 -0.007 0.000 0.329 146 c C 0.326 174.395 174.090 -0.035 0.000 1.394 146 c CA -0.232 56.060 56.329 -0.062 0.000 1.291 146 c CB 1.537 43.988 42.510 -0.098 0.000 1.606 146 c HN 2.070 nan 8.230 nan 0.000 0.463 147 G N -0.415 108.368 108.800 -0.028 0.000 2.601 147 G HA2 0.605 4.561 3.960 -0.007 0.000 0.291 147 G HA3 0.605 4.561 3.960 -0.007 0.000 0.291 147 G C -1.830 173.057 174.900 -0.022 0.000 1.456 147 G CA -0.407 44.682 45.100 -0.019 0.000 0.804 147 G HN 0.776 nan 8.290 nan 0.000 0.499 148 V N 1.030 120.929 119.914 -0.025 0.000 2.546 148 V HA 0.338 4.454 4.120 -0.007 0.000 0.284 148 V C 0.501 176.565 176.094 -0.050 0.000 1.050 148 V CA -0.402 61.874 62.300 -0.040 0.000 0.981 148 V CB 1.315 33.117 31.823 -0.034 0.000 0.990 148 V HN 0.539 nan 8.190 nan 0.000 0.474 149 I N 4.279 124.792 120.570 -0.095 0.000 2.396 149 I HA 0.438 4.604 4.170 -0.007 0.000 0.289 149 I C 0.955 176.995 176.117 -0.128 0.000 1.056 149 I CA 0.567 61.783 61.300 -0.141 0.000 1.365 149 I CB 0.659 38.474 38.000 -0.308 0.000 1.407 149 I HN 0.743 nan 8.210 nan 0.000 0.509 150 G N 6.473 115.223 108.800 -0.084 0.000 2.473 150 G HA2 0.670 4.626 3.960 -0.007 0.000 0.321 150 G HA3 0.670 4.626 3.960 -0.007 0.000 0.321 150 G C -0.489 174.380 174.900 -0.053 0.000 1.200 150 G CA -0.819 44.244 45.100 -0.062 0.000 0.963 150 G HN 0.471 nan 8.290 nan 0.000 0.483 151 I N 1.202 121.747 120.570 -0.042 0.000 2.618 151 I HA 0.327 4.493 4.170 -0.007 0.000 0.284 151 I C 0.925 177.039 176.117 -0.005 0.000 1.146 151 I CA 0.178 61.463 61.300 -0.024 0.000 1.425 151 I CB 1.067 39.055 38.000 -0.020 0.000 1.383 151 I HN 0.502 nan 8.210 nan 0.000 0.562 152 A N 6.316 129.142 122.820 0.011 0.000 2.350 152 A HA 0.481 4.797 4.320 -0.007 0.000 0.318 152 A C -0.329 177.272 177.584 0.029 0.000 1.132 152 A CA -0.585 51.465 52.037 0.021 0.000 0.811 152 A CB 1.360 20.379 19.000 0.031 0.000 1.313 152 A HN 0.725 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481