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 2v0a_1_A 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 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.031 19.000 0.051 0.000 0.831 2 T N 1.640 116.232 114.554 0.063 0.000 2.908 2 T HA 0.733 5.080 4.350 -0.004 0.000 0.290 2 T C -0.567 174.190 174.700 0.095 0.000 1.034 2 T CA -0.562 61.575 62.100 0.061 0.000 1.010 2 T CB 1.619 70.514 68.868 0.046 0.000 1.068 2 T HN 0.630 nan 8.240 nan 0.000 0.481 3 K N 0.540 120.990 120.400 0.083 0.000 2.469 3 K HA 0.834 5.152 4.320 -0.004 0.000 0.254 3 K C -1.129 175.514 176.600 0.072 0.000 0.939 3 K CA -0.908 55.443 56.287 0.107 0.000 0.812 3 K CB 2.605 35.170 32.500 0.108 0.000 1.301 3 K HN 0.719 nan 8.250 nan 0.000 0.433 4 A N 1.052 123.934 122.820 0.102 0.000 2.593 4 A HA 0.867 5.185 4.320 -0.004 0.000 0.290 4 A C -1.719 175.959 177.584 0.158 0.000 1.126 4 A CA -0.739 51.337 52.037 0.064 0.000 0.695 4 A CB 2.059 21.012 19.000 -0.079 0.000 1.290 4 A HN 0.401 nan 8.150 nan 0.000 0.414 5 V N -0.990 118.998 119.914 0.123 0.000 3.120 5 V HA 0.685 4.803 4.120 -0.004 0.000 0.303 5 V C -1.568 174.591 176.094 0.109 0.000 1.238 5 V CA -0.224 62.138 62.300 0.102 0.000 1.008 5 V CB 1.805 33.629 31.823 0.001 0.000 1.064 5 V HN 1.800 nan 8.190 nan 0.000 0.434 6 C N 5.014 124.375 119.300 0.102 0.000 2.701 6 C HA 0.763 5.221 4.460 -0.004 0.000 0.336 6 C C -0.945 174.059 174.990 0.023 0.000 1.123 6 C CA -0.324 58.740 59.018 0.075 0.000 1.326 6 C CB 0.977 28.813 27.740 0.161 0.000 1.833 6 C HN 0.832 nan 8.230 nan 0.000 0.473 7 V N 7.343 127.261 119.914 0.006 0.000 2.350 7 V HA 0.374 4.492 4.120 -0.004 0.000 0.276 7 V C 0.041 176.132 176.094 -0.004 0.000 1.028 7 V CA -0.178 62.118 62.300 -0.006 0.000 0.860 7 V CB 1.175 32.991 31.823 -0.012 0.000 0.990 7 V HN 0.726 nan 8.190 nan 0.000 0.453 8 L N 6.607 127.828 121.223 -0.003 0.000 2.276 8 L HA 0.618 4.956 4.340 -0.004 0.000 0.286 8 L C 0.109 176.968 176.870 -0.018 0.000 1.061 8 L CA -0.226 54.611 54.840 -0.005 0.000 0.807 8 L CB 0.795 42.861 42.059 0.011 0.000 1.177 8 L HN 0.486 nan 8.230 nan 0.000 0.429 9 K N 2.046 122.432 120.400 -0.024 0.000 2.536 9 K HA 0.809 5.127 4.320 -0.004 0.000 0.269 9 K C -0.303 176.277 176.600 -0.032 0.000 0.965 9 K CA -0.623 55.648 56.287 -0.027 0.000 0.860 9 K CB 2.525 35.011 32.500 -0.022 0.000 1.423 9 K HN 0.695 nan 8.250 nan 0.000 0.438 10 G N -0.104 108.678 108.800 -0.031 0.000 2.871 10 G HA2 0.212 4.170 3.960 -0.004 0.000 0.282 10 G HA3 0.212 4.170 3.960 -0.004 0.000 0.282 10 G C -0.705 174.181 174.900 -0.024 0.000 1.212 10 G CA -0.318 44.763 45.100 -0.032 0.000 0.812 10 G HN 0.373 nan 8.290 nan 0.000 0.547 11 D N -0.160 120.227 120.400 -0.021 0.000 2.349 11 D HA 0.226 4.864 4.640 -0.004 0.000 0.215 11 D C 1.298 177.590 176.300 -0.013 0.000 1.016 11 D CA 0.954 54.945 54.000 -0.014 0.000 0.870 11 D CB 0.825 41.618 40.800 -0.011 0.000 0.917 11 D HN 0.446 nan 8.370 nan 0.000 0.524 12 G N 0.718 109.509 108.800 -0.015 0.000 3.212 12 G HA2 0.336 4.294 3.960 -0.004 0.000 0.188 12 G HA3 0.336 4.294 3.960 -0.004 0.000 0.188 12 G C -1.778 173.111 174.900 -0.019 0.000 1.254 12 G CA -0.540 44.552 45.100 -0.014 0.000 0.957 12 G HN -0.125 nan 8.290 nan 0.000 0.596 13 P HA 0.166 nan 4.420 nan 0.000 0.249 13 P C 0.040 177.319 177.300 -0.035 0.000 1.229 13 P CA 0.060 63.145 63.100 -0.024 0.000 0.788 13 P CB 0.351 32.039 31.700 -0.021 0.000 1.072 14 V N 2.626 122.514 119.914 -0.044 0.000 2.488 14 V HA 0.182 4.299 4.120 -0.004 0.000 0.277 14 V C 0.422 176.487 176.094 -0.049 0.000 1.046 14 V CA 0.104 62.368 62.300 -0.061 0.000 0.986 14 V CB 0.402 32.177 31.823 -0.081 0.000 0.989 14 V HN 0.286 nan 8.190 nan 0.000 0.475 15 Q N 3.889 123.660 119.800 -0.048 0.000 2.377 15 Q HA 0.852 5.190 4.340 -0.004 0.000 0.279 15 Q C -0.562 175.414 176.000 -0.039 0.000 1.049 15 Q CA -0.863 54.918 55.803 -0.037 0.000 0.825 15 Q CB 2.713 31.433 28.738 -0.030 0.000 1.401 15 Q HN 0.761 nan 8.270 nan 0.000 0.404 16 G N 0.591 109.373 108.800 -0.030 0.000 2.600 16 G HA2 0.618 4.576 3.960 -0.004 0.000 0.293 16 G HA3 0.618 4.576 3.960 -0.004 0.000 0.293 16 G C -2.153 172.729 174.900 -0.030 0.000 1.408 16 G CA -0.655 44.425 45.100 -0.033 0.000 0.782 16 G HN 0.669 nan 8.290 nan 0.000 0.482 17 I N -0.073 120.470 120.570 -0.046 0.000 2.533 17 I HA 0.723 4.891 4.170 -0.004 0.000 0.290 17 I C -1.429 174.616 176.117 -0.120 0.000 1.056 17 I CA -1.144 60.116 61.300 -0.066 0.000 1.057 17 I CB 1.733 39.693 38.000 -0.066 0.000 1.240 17 I HN 0.355 nan 8.210 nan 0.000 0.423 18 I N 6.461 126.939 120.570 -0.153 0.000 2.499 18 I HA 0.425 4.593 4.170 -0.004 0.000 0.288 18 I C -0.754 175.075 176.117 -0.479 0.000 1.048 18 I CA -0.641 60.477 61.300 -0.305 0.000 1.062 18 I CB 1.579 39.468 38.000 -0.185 0.000 1.238 18 I HN 0.607 nan 8.210 nan 0.000 0.426 19 N N 5.339 123.510 118.700 -0.881 0.000 2.430 19 N HA 0.738 5.476 4.740 -0.004 0.000 0.298 19 N C -1.364 173.421 175.510 -1.209 0.000 1.130 19 N CA -0.381 52.050 53.050 -1.032 0.000 0.894 19 N CB 1.785 39.313 38.487 -1.598 0.000 1.209 19 N HN 0.238 nan 8.380 nan 0.000 0.503 20 F N -0.015 119.650 119.950 -0.475 0.000 2.565 20 F HA 0.453 4.977 4.527 -0.005 0.000 0.313 20 F C -0.033 175.806 175.800 0.065 0.000 1.091 20 F CA -0.741 57.185 58.000 -0.123 0.000 0.915 20 F CB 2.088 41.060 39.000 -0.047 0.000 1.208 20 F HN 0.362 nan 8.300 nan 0.000 0.453 21 E N 2.085 122.561 120.200 0.460 0.000 2.290 21 E HA 0.331 4.679 4.350 -0.004 0.000 0.274 21 E C -1.763 174.993 176.600 0.261 0.000 0.889 21 E CA -0.696 55.929 56.400 0.375 0.000 0.760 21 E CB 2.007 31.987 29.700 0.467 0.000 1.206 21 E HN 0.712 nan 8.360 nan 0.000 0.419 22 Q N 4.554 124.459 119.800 0.176 0.000 2.337 22 Q HA 0.257 4.595 4.340 -0.004 0.000 0.264 22 Q C -0.037 176.015 176.000 0.087 0.000 1.007 22 Q CA -0.392 55.484 55.803 0.122 0.000 0.727 22 Q CB 1.104 29.904 28.738 0.102 0.000 1.256 22 Q HN 0.566 nan 8.270 nan 0.000 0.467 23 K N 1.683 122.127 120.400 0.074 0.000 2.097 23 K HA -0.048 4.270 4.320 -0.004 0.000 0.206 23 K C -0.254 176.369 176.600 0.039 0.000 1.049 23 K CA 1.147 57.465 56.287 0.052 0.000 0.933 23 K CB 0.361 32.884 32.500 0.038 0.000 0.717 23 K HN 0.566 nan 8.250 nan 0.000 0.442 24 E N 0.160 120.382 120.200 0.037 0.000 2.293 24 E HA 0.130 4.477 4.350 -0.004 0.000 0.270 24 E C -1.306 175.308 176.600 0.024 0.000 0.879 24 E CA -0.471 55.944 56.400 0.026 0.000 0.756 24 E CB 2.184 31.896 29.700 0.019 0.000 1.208 24 E HN -0.101 nan 8.360 nan 0.000 0.428 25 S N 2.558 118.268 115.700 0.018 0.000 2.558 25 S HA -0.082 4.386 4.470 -0.004 0.000 0.293 25 S C 0.617 175.220 174.600 0.005 0.000 1.292 25 S CA 0.255 58.462 58.200 0.013 0.000 1.063 25 S CB -0.100 63.105 63.200 0.009 0.000 0.831 25 S HN 0.693 nan 8.310 nan 0.000 0.499 26 N N 1.544 120.243 118.700 -0.002 0.000 2.681 26 N HA -0.147 4.591 4.740 -0.004 0.000 0.250 26 N C 0.208 175.714 175.510 -0.006 0.000 1.133 26 N CA 1.216 54.256 53.050 -0.017 0.000 0.732 26 N CB -1.687 36.783 38.487 -0.029 0.000 1.107 26 N HN 0.746 nan 8.380 nan 0.000 0.559 27 G N 0.170 108.976 108.800 0.011 0.000 2.552 27 G HA2 0.639 4.597 3.960 -0.004 0.000 0.318 27 G HA3 0.639 4.597 3.960 -0.004 0.000 0.318 27 G C -2.462 172.459 174.900 0.035 0.000 1.240 27 G CA -0.829 44.282 45.100 0.020 0.000 1.002 27 G HN -0.048 nan 8.290 nan 0.000 0.493 28 P HA 0.269 nan 4.420 nan 0.000 0.272 28 P C -0.683 176.673 177.300 0.095 0.000 1.240 28 P CA -0.259 62.879 63.100 0.064 0.000 0.791 28 P CB 1.380 33.113 31.700 0.056 0.000 0.978 29 V N 2.365 122.357 119.914 0.130 0.000 2.384 29 V HA 0.238 4.356 4.120 -0.004 0.000 0.287 29 V C 0.661 176.886 176.094 0.217 0.000 1.020 29 V CA -0.670 61.744 62.300 0.190 0.000 0.850 29 V CB 1.111 33.070 31.823 0.227 0.000 0.987 29 V HN 0.418 nan 8.190 nan 0.000 0.436 30 K N 3.341 123.891 120.400 0.251 0.000 2.249 30 K HA 0.596 4.914 4.320 -0.004 0.000 0.280 30 K C -0.944 175.903 176.600 0.412 0.000 1.033 30 K CA -0.342 56.120 56.287 0.291 0.000 0.946 30 K CB 1.782 34.414 32.500 0.219 0.000 1.005 30 K HN 0.450 nan 8.250 nan 0.000 0.469 31 V N 3.921 124.025 119.914 0.317 0.000 2.525 31 V HA 0.475 4.593 4.120 -0.004 0.000 0.299 31 V C -1.110 175.106 176.094 0.203 0.000 1.034 31 V CA -0.878 61.449 62.300 0.043 0.000 0.863 31 V CB 0.704 32.522 31.823 -0.008 0.000 0.999 31 V HN 0.952 nan 8.190 nan 0.000 0.423 32 W N 3.561 124.748 121.300 -0.189 0.000 3.213 32 W HA 0.938 5.597 4.660 -0.002 0.000 0.318 32 W C -0.130 176.316 176.519 -0.121 0.000 1.248 32 W CA -0.056 57.217 57.345 -0.120 0.000 1.187 32 W CB 1.286 30.700 29.460 -0.076 0.000 1.403 32 W HN 1.001 nan 8.180 nan 0.000 0.556 33 G N 0.518 109.317 108.800 -0.000 0.000 2.441 33 G HA2 0.450 4.407 3.960 -0.004 0.000 0.222 33 G HA3 0.450 4.407 3.960 -0.004 0.000 0.222 33 G C -1.502 173.376 174.900 -0.036 0.000 1.254 33 G CA -0.156 44.900 45.100 -0.074 0.000 0.959 33 G HN 1.192 nan 8.290 nan 0.000 0.474 34 S N -1.125 114.538 115.700 -0.062 0.000 2.556 34 S HA 0.798 5.266 4.470 -0.004 0.000 0.271 34 S C -1.447 173.111 174.600 -0.070 0.000 1.135 34 S CA -0.641 57.525 58.200 -0.056 0.000 0.858 34 S CB 1.258 64.441 63.200 -0.028 0.000 1.114 34 S HN 0.840 nan 8.310 nan 0.000 0.468 35 I N 3.508 124.028 120.570 -0.082 0.000 2.619 35 I HA 0.498 4.666 4.170 -0.004 0.000 0.292 35 I C -0.480 175.589 176.117 -0.080 0.000 1.100 35 I CA -0.785 60.464 61.300 -0.085 0.000 1.043 35 I CB 2.305 40.238 38.000 -0.112 0.000 1.239 35 I HN 0.681 nan 8.210 nan 0.000 0.420 36 K N 2.732 123.090 120.400 -0.070 0.000 2.346 36 K HA 0.842 5.160 4.320 -0.004 0.000 0.238 36 K C 0.552 177.110 176.600 -0.070 0.000 1.039 36 K CA -0.418 55.832 56.287 -0.061 0.000 0.861 36 K CB 1.968 34.444 32.500 -0.041 0.000 1.278 36 K HN 0.752 nan 8.250 nan 0.000 0.460 37 G N 0.085 108.850 108.800 -0.058 0.000 2.143 37 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.249 37 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.249 37 G C -0.246 174.609 174.900 -0.075 0.000 0.981 37 G CA 0.322 45.389 45.100 -0.054 0.000 0.665 37 G HN 0.353 nan 8.290 nan 0.000 0.528 38 L N 1.311 122.469 121.223 -0.108 0.000 2.399 38 L HA 0.601 4.938 4.340 -0.004 0.000 0.265 38 L C 1.529 178.383 176.870 -0.026 0.000 1.089 38 L CA -0.317 54.417 54.840 -0.176 0.000 0.802 38 L CB 1.138 42.987 42.059 -0.351 0.000 1.180 38 L HN 0.340 nan 8.230 nan 0.000 0.454 39 T N -1.891 112.707 114.554 0.073 0.000 2.898 39 T HA 0.099 4.447 4.350 -0.004 0.000 0.301 39 T C 0.036 174.880 174.700 0.239 0.000 1.049 39 T CA -0.766 61.431 62.100 0.161 0.000 1.095 39 T CB 1.015 69.989 68.868 0.176 0.000 0.976 39 T HN 0.604 nan 8.240 nan 0.000 0.539 40 E N 0.861 121.133 120.200 0.121 0.000 2.414 40 E HA 0.409 4.757 4.350 -0.004 0.000 0.263 40 E C 0.713 177.357 176.600 0.074 0.000 1.000 40 E CA 0.868 57.321 56.400 0.089 0.000 0.914 40 E CB -0.291 29.436 29.700 0.044 0.000 0.948 40 E HN 1.114 nan 8.360 nan 0.000 0.444 41 G N 2.300 111.135 108.800 0.059 0.000 2.362 41 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.517 41 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.517 41 G C -1.408 173.464 174.900 -0.047 0.000 1.256 41 G CA -0.670 44.421 45.100 -0.016 0.000 1.027 41 G HN 0.477 nan 8.290 nan 0.000 0.491 42 L N 1.565 122.705 121.223 -0.139 0.000 2.395 42 L HA 0.628 4.965 4.340 -0.004 0.000 0.269 42 L C 0.389 177.039 176.870 -0.367 0.000 1.133 42 L CA -0.106 54.664 54.840 -0.117 0.000 0.812 42 L CB 1.075 43.095 42.059 -0.065 0.000 1.125 42 L HN 0.610 nan 8.230 nan 0.000 0.452 43 H N 1.620 120.709 119.070 0.032 0.000 2.782 43 H HA 0.324 4.878 4.556 -0.003 0.000 0.347 43 H C -0.009 175.375 175.328 0.094 0.000 1.038 43 H CA -0.718 55.371 56.048 0.070 0.000 1.255 43 H CB 1.706 31.499 29.762 0.051 0.000 1.623 43 H HN 0.750 nan 8.280 nan 0.000 0.525 44 G N 1.561 110.492 108.800 0.217 0.000 2.559 44 G HA2 0.189 4.147 3.960 -0.004 0.000 0.235 44 G HA3 0.189 4.147 3.960 -0.004 0.000 0.235 44 G C -0.958 173.997 174.900 0.092 0.000 1.266 44 G CA 0.152 45.320 45.100 0.113 0.000 0.847 44 G HN 0.407 nan 8.290 nan 0.000 0.583 45 F N 2.077 121.715 119.950 -0.521 0.000 2.831 45 F HA 0.491 5.015 4.527 -0.005 0.000 0.346 45 F C -0.627 174.904 175.800 -0.449 0.000 1.224 45 F CA -0.868 56.944 58.000 -0.314 0.000 1.048 45 F CB 1.053 40.002 39.000 -0.085 0.000 1.339 45 F HN 0.660 nan 8.300 nan 0.000 0.514 46 H N 2.572 121.631 119.070 -0.019 0.000 2.985 46 H HA 0.681 5.235 4.556 -0.004 0.000 0.360 46 H C -1.340 173.952 175.328 -0.060 0.000 1.221 46 H CA -1.386 54.600 56.048 -0.103 0.000 1.121 46 H CB 1.942 31.525 29.762 -0.298 0.000 1.854 46 H HN 0.222 nan 8.280 nan 0.000 0.551 47 V N 2.473 122.436 119.914 0.081 0.000 2.432 47 V HA 0.135 4.252 4.120 -0.004 0.000 0.275 47 V C 0.156 176.330 176.094 0.133 0.000 1.043 47 V CA -0.383 61.968 62.300 0.084 0.000 0.925 47 V CB 0.291 32.132 31.823 0.031 0.000 0.985 47 V HN 0.698 nan 8.190 nan 0.000 0.466 48 H N 2.654 121.736 119.070 0.019 0.000 2.508 48 H HA 0.239 4.794 4.556 -0.002 0.000 0.344 48 H C 0.855 176.129 175.328 -0.090 0.000 1.192 48 H CA -0.439 55.639 56.048 0.050 0.000 1.290 48 H CB 2.277 32.097 29.762 0.096 0.000 1.571 48 H HN 0.760 nan 8.280 nan 0.000 0.555 49 E N 1.744 121.907 120.200 -0.062 0.000 2.051 49 E HA -0.104 4.244 4.350 -0.004 0.000 0.192 49 E C -0.439 175.709 176.600 -0.754 0.000 0.991 49 E CA 1.012 57.148 56.400 -0.440 0.000 0.799 49 E CB 0.278 29.595 29.700 -0.638 0.000 0.748 49 E HN 0.235 nan 8.360 nan 0.000 0.449 50 F N -0.477 119.486 119.950 0.022 0.000 2.443 50 F HA 0.400 4.924 4.527 -0.004 0.000 0.335 50 F C 1.029 176.809 175.800 -0.033 0.000 1.104 50 F CA -0.683 57.307 58.000 -0.017 0.000 1.013 50 F CB 1.856 40.859 39.000 0.005 0.000 1.136 50 F HN -0.098 nan 8.300 nan 0.000 0.470 51 G N 1.402 110.266 108.800 0.106 0.000 3.471 51 G HA2 0.042 3.999 3.960 -0.004 0.000 0.254 51 G HA3 0.042 3.999 3.960 -0.004 0.000 0.254 51 G C -0.615 174.319 174.900 0.058 0.000 1.199 51 G CA -0.037 45.086 45.100 0.039 0.000 1.683 51 G HN 0.471 nan 8.290 nan 0.000 0.625 52 D N 0.251 120.706 120.400 0.092 0.000 2.440 52 D HA 0.211 4.848 4.640 -0.004 0.000 0.239 52 D C 0.002 176.321 176.300 0.032 0.000 1.084 52 D CA -0.660 53.374 54.000 0.056 0.000 0.843 52 D CB 0.890 41.725 40.800 0.058 0.000 1.097 52 D HN -0.037 nan 8.370 nan 0.000 0.531 53 N N 2.148 120.853 118.700 0.009 0.000 2.328 53 N HA 0.062 4.800 4.740 -0.004 0.000 0.247 53 N C 1.123 176.629 175.510 -0.007 0.000 1.165 53 N CA -0.125 52.923 53.050 -0.003 0.000 0.873 53 N CB 0.817 39.297 38.487 -0.012 0.000 1.125 53 N HN 0.318 nan 8.380 nan 0.000 0.513 54 T N 0.270 114.820 114.554 -0.007 0.000 2.624 54 T HA -0.162 4.185 4.350 -0.004 0.000 0.268 54 T C 1.295 175.989 174.700 -0.011 0.000 1.041 54 T CA 1.784 63.877 62.100 -0.011 0.000 1.159 54 T CB 0.014 68.871 68.868 -0.017 0.000 0.863 54 T HN 0.381 nan 8.240 nan 0.000 0.434 55 A N 0.360 123.175 122.820 -0.009 0.000 2.713 55 A HA 0.650 4.968 4.320 -0.004 0.000 0.296 55 A C 0.999 178.578 177.584 -0.008 0.000 1.255 55 A CA 0.354 52.386 52.037 -0.008 0.000 0.955 55 A CB -0.604 18.392 19.000 -0.006 0.000 1.149 55 A HN 0.812 nan 8.150 nan 0.000 0.538 56 G N -1.415 107.378 108.800 -0.011 0.000 2.615 56 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.218 56 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.218 56 G C 0.768 175.654 174.900 -0.023 0.000 1.339 56 G CA -0.332 44.757 45.100 -0.018 0.000 0.884 56 G HN 0.687 nan 8.290 nan 0.000 0.559 57 c N 0.059 118.636 118.600 -0.040 0.000 2.437 57 c HA 0.123 4.691 4.570 -0.004 0.000 0.283 57 c C 3.069 177.127 174.090 -0.053 0.000 1.424 57 c CA 1.734 58.022 56.329 -0.068 0.000 1.782 57 c CB -1.562 40.880 42.510 -0.113 0.000 1.833 57 c HN 0.851 nan 8.230 nan 0.000 0.532 58 T N 1.020 115.563 114.554 -0.018 0.000 2.833 58 T HA -0.130 4.218 4.350 -0.004 0.000 0.269 58 T C 1.906 176.629 174.700 0.038 0.000 1.054 58 T CA 1.739 63.848 62.100 0.015 0.000 1.135 58 T CB -0.239 68.641 68.868 0.020 0.000 0.869 58 T HN 0.597 nan 8.240 nan 0.000 0.466 59 S N 1.276 116.992 115.700 0.027 0.000 2.500 59 S HA 0.065 4.533 4.470 -0.004 0.000 0.239 59 S C 2.279 176.937 174.600 0.097 0.000 0.989 59 S CA 0.583 58.807 58.200 0.041 0.000 0.951 59 S CB -0.277 62.933 63.200 0.016 0.000 0.759 59 S HN 0.590 nan 8.310 nan 0.000 0.523 60 A N 0.981 123.864 122.820 0.104 0.000 2.167 60 A HA 0.483 4.801 4.320 -0.004 0.000 0.214 60 A C 1.401 179.168 177.584 0.306 0.000 1.151 60 A CA 0.795 52.937 52.037 0.175 0.000 0.735 60 A CB -0.893 18.143 19.000 0.060 0.000 0.802 60 A HN 0.770 nan 8.150 nan 0.000 0.467 61 G N -0.722 108.248 108.800 0.283 0.000 2.642 61 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.231 61 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.231 61 G C -2.607 172.505 174.900 0.353 0.000 1.338 61 G CA -0.240 45.054 45.100 0.323 0.000 0.883 61 G HN 0.473 nan 8.290 nan 0.000 0.570 62 P HA 0.275 nan 4.420 nan 0.000 0.279 62 P C -0.040 177.215 177.300 -0.075 0.000 1.282 62 P CA -0.417 62.716 63.100 0.055 0.000 0.788 62 P CB 0.276 31.944 31.700 -0.053 0.000 1.139 63 H N -1.077 117.718 119.070 -0.458 0.000 2.972 63 H HA -0.011 4.542 4.556 -0.004 0.000 0.343 63 H C 0.047 175.179 175.328 -0.326 0.000 1.054 63 H CA -0.556 55.164 56.048 -0.546 0.000 1.412 63 H CB -0.054 29.426 29.762 -0.470 0.000 1.385 63 H HN 0.289 nan 8.280 nan 0.000 0.600 64 F N 3.457 123.277 119.950 -0.217 0.000 2.533 64 F HA 0.009 4.534 4.527 -0.003 0.000 0.378 64 F C 0.220 175.895 175.800 -0.207 0.000 1.070 64 F CA -0.528 57.340 58.000 -0.221 0.000 1.172 64 F CB -0.032 38.864 39.000 -0.173 0.000 1.085 64 F HN 0.487 nan 8.300 nan 0.000 0.552 65 N N 7.839 126.218 118.700 -0.534 0.000 2.651 65 N HA 0.288 5.026 4.740 -0.004 0.000 0.277 65 N C -2.138 173.104 175.510 -0.445 0.000 1.787 65 N CA -1.346 51.415 53.050 -0.481 0.000 0.818 65 N CB 0.480 38.696 38.487 -0.452 0.000 1.316 65 N HN 0.264 nan 8.380 nan 0.000 0.503 66 P HA -0.055 nan 4.420 nan 0.000 0.220 66 P C 0.739 177.877 177.300 -0.270 0.000 1.148 66 P CA 0.780 63.625 63.100 -0.425 0.000 0.803 66 P CB 0.568 31.955 31.700 -0.522 0.000 0.782 67 L N -0.666 120.394 121.223 -0.272 0.000 2.653 67 L HA 0.170 4.508 4.340 -0.004 0.000 0.231 67 L C 0.356 177.173 176.870 -0.088 0.000 1.153 67 L CA -0.138 54.612 54.840 -0.148 0.000 0.933 67 L CB -0.625 41.354 42.059 -0.133 0.000 1.175 67 L HN -0.165 nan 8.230 nan 0.000 0.473 68 S N 0.751 116.398 115.700 -0.087 0.000 3.559 68 S HA -0.147 4.320 4.470 -0.004 0.000 0.369 68 S C 0.449 175.049 174.600 0.001 0.000 0.987 68 S CA 0.556 58.733 58.200 -0.038 0.000 1.187 68 S CB -1.183 61.996 63.200 -0.035 0.000 0.914 68 S HN 0.387 nan 8.310 nan 0.000 0.480 69 R N 0.805 121.329 120.500 0.039 0.000 2.700 69 R HA 0.553 4.891 4.340 -0.004 0.000 0.253 69 R C 0.507 176.848 176.300 0.069 0.000 1.091 69 R CA -0.820 55.298 56.100 0.030 0.000 1.104 69 R CB 0.352 30.648 30.300 -0.006 0.000 1.202 69 R HN 0.074 nan 8.270 nan 0.000 0.532 70 K N 0.862 121.237 120.400 -0.042 0.000 2.126 70 K HA 0.142 4.460 4.320 -0.004 0.000 0.257 70 K C 0.077 176.407 176.600 -0.451 0.000 1.007 70 K CA -0.517 55.703 56.287 -0.111 0.000 0.928 70 K CB 0.259 32.716 32.500 -0.071 0.000 1.013 70 K HN 0.508 nan 8.250 nan 0.000 0.473 71 H N -0.686 117.996 119.070 -0.647 0.000 2.897 71 H HA 0.310 4.864 4.556 -0.003 0.000 0.347 71 H C 0.316 175.440 175.328 -0.340 0.000 1.068 71 H CA 1.442 57.037 56.048 -0.754 0.000 1.426 71 H CB 0.408 29.970 29.762 -0.333 0.000 1.410 71 H HN 0.691 nan 8.280 nan 0.000 0.597 72 G N 1.684 109.953 108.800 -0.885 0.000 2.782 72 G HA2 0.502 4.460 3.960 -0.004 0.000 0.304 72 G HA3 0.502 4.460 3.960 -0.004 0.000 0.304 72 G C -0.412 174.200 174.900 -0.480 0.000 1.315 72 G CA -0.501 44.296 45.100 -0.505 0.000 0.791 72 G HN 0.893 nan 8.290 nan 0.000 0.519 73 G N -0.915 107.764 108.800 -0.201 0.000 2.522 73 G HA2 0.578 4.536 3.960 -0.004 0.000 0.304 73 G HA3 0.578 4.536 3.960 -0.004 0.000 0.304 73 G C -1.066 173.803 174.900 -0.052 0.000 1.210 73 G CA -0.930 44.119 45.100 -0.085 0.000 0.960 73 G HN 0.354 nan 8.290 nan 0.000 0.497 74 P HA -0.027 nan 4.420 nan 0.000 0.223 74 P C 0.979 178.291 177.300 0.021 0.000 1.151 74 P CA 1.032 64.151 63.100 0.032 0.000 0.787 74 P CB 0.348 32.093 31.700 0.076 0.000 0.788 75 K N -0.533 119.874 120.400 0.012 0.000 2.444 75 K HA 0.075 4.393 4.320 -0.004 0.000 0.193 75 K C 0.067 176.663 176.600 -0.007 0.000 1.024 75 K CA 0.125 56.416 56.287 0.007 0.000 1.077 75 K CB 0.035 32.540 32.500 0.009 0.000 0.833 75 K HN 0.213 nan 8.250 nan 0.000 0.517 76 D N 1.097 121.482 120.400 -0.024 0.000 2.225 76 D HA -0.000 4.637 4.640 -0.004 0.000 0.249 76 D C 0.962 177.242 176.300 -0.034 0.000 1.052 76 D CA -0.161 53.817 54.000 -0.037 0.000 0.909 76 D CB 1.624 42.385 40.800 -0.065 0.000 1.186 76 D HN -0.095 nan 8.370 nan 0.000 0.431 77 E N 0.999 121.181 120.200 -0.029 0.000 2.072 77 E HA -0.180 4.168 4.350 -0.004 0.000 0.191 77 E C -0.061 176.516 176.600 -0.039 0.000 0.985 77 E CA 0.774 57.160 56.400 -0.024 0.000 0.801 77 E CB 0.246 29.936 29.700 -0.018 0.000 0.750 77 E HN 0.381 nan 8.360 nan 0.000 0.452 78 E N 1.091 121.258 120.200 -0.056 0.000 1.932 78 E HA 0.078 4.426 4.350 -0.004 0.000 0.275 78 E C -0.673 175.845 176.600 -0.136 0.000 1.159 78 E CA -0.129 56.223 56.400 -0.079 0.000 0.905 78 E CB -0.112 29.545 29.700 -0.071 0.000 1.059 78 E HN 0.152 nan 8.360 nan 0.000 0.400 79 R N 1.889 122.304 120.500 -0.142 0.000 2.692 79 R HA 0.416 4.753 4.340 -0.004 0.000 0.269 79 R C -0.899 175.321 176.300 -0.134 0.000 1.030 79 R CA -0.953 55.017 56.100 -0.217 0.000 0.882 79 R CB 0.628 30.838 30.300 -0.149 0.000 1.250 79 R HN 0.346 nan 8.270 nan 0.000 0.465 80 H N 0.107 119.125 119.070 -0.086 0.000 2.707 80 H HA 0.054 4.608 4.556 -0.003 0.000 0.359 80 H C 1.179 176.441 175.328 -0.110 0.000 1.113 80 H CA -0.488 55.505 56.048 -0.092 0.000 1.422 80 H CB 1.416 31.175 29.762 -0.005 0.000 1.443 80 H HN 0.298 nan 8.280 nan 0.000 0.591 81 V N 2.639 122.501 119.914 -0.088 0.000 2.324 81 V HA -0.258 3.860 4.120 -0.004 0.000 0.250 81 V C 2.350 178.481 176.094 0.061 0.000 1.060 81 V CA 2.374 64.617 62.300 -0.095 0.000 1.042 81 V CB -0.779 30.810 31.823 -0.389 0.000 0.650 81 V HN 1.088 nan 8.190 nan 0.000 0.450 82 G N -0.665 108.193 108.800 0.097 0.000 2.776 82 G HA2 -0.091 3.866 3.960 -0.004 0.000 0.209 82 G HA3 -0.091 3.866 3.960 -0.004 0.000 0.209 82 G C 0.178 175.151 174.900 0.122 0.000 1.145 82 G CA -0.003 45.190 45.100 0.154 0.000 0.791 82 G HN 0.463 nan 8.290 nan 0.000 0.530 83 D N 0.610 121.085 120.400 0.125 0.000 2.374 83 D HA 0.229 4.867 4.640 -0.004 0.000 0.240 83 D C 1.003 177.396 176.300 0.154 0.000 1.229 83 D CA 0.019 54.107 54.000 0.146 0.000 0.895 83 D CB 1.227 42.016 40.800 -0.019 0.000 1.046 83 D HN 0.102 nan 8.370 nan 0.000 0.498 84 L N 1.486 122.837 121.223 0.214 0.000 2.769 84 L HA 0.263 4.601 4.340 -0.004 0.000 0.240 84 L C 1.539 178.567 176.870 0.264 0.000 1.163 84 L CA -0.262 54.705 54.840 0.212 0.000 0.962 84 L CB -0.106 42.067 42.059 0.189 0.000 1.258 84 L HN 0.577 nan 8.230 nan 0.000 0.513 85 G N 1.095 110.045 108.800 0.251 0.000 2.552 85 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.267 85 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.267 85 G C -0.178 174.841 174.900 0.198 0.000 1.174 85 G CA -0.312 44.912 45.100 0.207 0.000 0.955 85 G HN 0.306 nan 8.290 nan 0.000 0.546 86 N N 0.066 118.851 118.700 0.143 0.000 2.262 86 N HA 0.593 5.331 4.740 -0.004 0.000 0.295 86 N C -0.081 175.430 175.510 0.003 0.000 1.161 86 N CA 0.202 53.308 53.050 0.094 0.000 0.767 86 N CB 2.612 41.138 38.487 0.065 0.000 1.499 86 N HN 1.205 nan 8.380 nan 0.000 0.476 87 V N -1.309 118.559 119.914 -0.076 0.000 2.834 87 V HA 0.730 4.848 4.120 -0.004 0.000 0.313 87 V C 0.053 176.136 176.094 -0.019 0.000 1.060 87 V CA -0.262 61.940 62.300 -0.163 0.000 0.989 87 V CB 1.589 33.172 31.823 -0.398 0.000 1.041 87 V HN 0.576 nan 8.190 nan 0.000 0.459 88 T N 2.937 117.477 114.554 -0.024 0.000 2.815 88 T HA 0.758 5.105 4.350 -0.004 0.000 0.289 88 T C -0.051 174.667 174.700 0.030 0.000 1.000 88 T CA 0.102 62.219 62.100 0.028 0.000 0.958 88 T CB 1.180 70.052 68.868 0.006 0.000 0.944 88 T HN 1.321 nan 8.240 nan 0.000 0.442 89 A N 3.348 126.220 122.820 0.087 0.000 2.310 89 A HA 0.668 4.985 4.320 -0.004 0.000 0.299 89 A C 0.322 177.931 177.584 0.041 0.000 1.147 89 A CA -0.816 51.252 52.037 0.052 0.000 0.818 89 A CB 0.337 19.379 19.000 0.070 0.000 1.096 89 A HN 0.851 nan 8.150 nan 0.000 0.495 90 D N 1.170 121.581 120.400 0.018 0.000 2.447 90 D HA 0.158 4.796 4.640 -0.004 0.000 0.265 90 D C 0.670 176.980 176.300 0.018 0.000 1.250 90 D CA -0.480 53.529 54.000 0.014 0.000 1.046 90 D CB 0.460 41.263 40.800 0.004 0.000 1.095 90 D HN 0.241 nan 8.370 nan 0.000 0.555 91 K N -0.537 119.871 120.400 0.013 0.000 2.209 91 K HA -0.137 4.181 4.320 -0.004 0.000 0.204 91 K C 1.264 177.869 176.600 0.009 0.000 1.048 91 K CA 0.774 57.069 56.287 0.013 0.000 0.940 91 K CB -0.325 32.181 32.500 0.010 0.000 0.729 91 K HN 0.543 nan 8.250 nan 0.000 0.451 92 D N -0.015 120.388 120.400 0.005 0.000 2.350 92 D HA -0.112 4.526 4.640 -0.004 0.000 0.216 92 D C 0.890 177.187 176.300 -0.005 0.000 0.968 92 D CA 1.137 55.137 54.000 -0.001 0.000 0.894 92 D CB 0.250 41.048 40.800 -0.003 0.000 0.909 92 D HN 0.418 nan 8.370 nan 0.000 0.520 93 G N 0.258 109.057 108.800 -0.002 0.000 2.159 93 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.256 93 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.256 93 G C 0.332 175.213 174.900 -0.031 0.000 0.977 93 G CA 0.426 45.518 45.100 -0.012 0.000 0.652 93 G HN 0.285 nan 8.290 nan 0.000 0.531 94 V N 0.623 120.522 119.914 -0.025 0.000 2.483 94 V HA 0.813 4.930 4.120 -0.004 0.000 0.295 94 V C 0.505 176.577 176.094 -0.038 0.000 1.035 94 V CA -0.197 62.081 62.300 -0.036 0.000 0.896 94 V CB 1.727 33.534 31.823 -0.026 0.000 0.986 94 V HN 1.190 nan 8.190 nan 0.000 0.447 95 A N 3.185 125.968 122.820 -0.062 0.000 2.291 95 A HA 0.634 4.952 4.320 -0.004 0.000 0.311 95 A C -0.613 176.923 177.584 -0.080 0.000 1.224 95 A CA -0.646 51.348 52.037 -0.072 0.000 0.821 95 A CB 0.430 19.366 19.000 -0.106 0.000 1.172 95 A HN 0.758 nan 8.150 nan 0.000 0.494 96 D N 2.128 122.494 120.400 -0.057 0.000 2.295 96 D HA 0.365 5.003 4.640 -0.004 0.000 0.248 96 D C -0.362 175.902 176.300 -0.060 0.000 1.154 96 D CA 0.289 54.263 54.000 -0.043 0.000 0.857 96 D CB 1.727 42.517 40.800 -0.017 0.000 1.117 96 D HN 0.182 nan 8.370 nan 0.000 0.468 97 V N 1.953 121.829 119.914 -0.064 0.000 2.370 97 V HA 0.416 4.533 4.120 -0.004 0.000 0.279 97 V C 0.316 176.427 176.094 0.029 0.000 1.029 97 V CA -0.394 61.857 62.300 -0.082 0.000 0.870 97 V CB 1.525 33.239 31.823 -0.180 0.000 0.984 97 V HN 0.506 nan 8.190 nan 0.000 0.451 98 S N 5.895 121.620 115.700 0.041 0.000 2.511 98 S HA 0.707 5.175 4.470 -0.004 0.000 0.233 98 S C -0.898 173.744 174.600 0.069 0.000 1.104 98 S CA -0.478 57.775 58.200 0.090 0.000 1.129 98 S CB 0.276 63.507 63.200 0.052 0.000 1.159 98 S HN 0.768 nan 8.310 nan 0.000 0.451 99 I N 0.720 121.353 120.570 0.104 0.000 3.279 99 I HA 0.844 5.012 4.170 -0.004 0.000 0.315 99 I C -1.086 175.101 176.117 0.116 0.000 1.187 99 I CA -0.819 60.538 61.300 0.096 0.000 0.953 99 I CB 1.991 40.056 38.000 0.109 0.000 1.279 99 I HN 0.469 nan 8.210 nan 0.000 0.465 100 E N 0.914 121.175 120.200 0.102 0.000 2.292 100 E HA 0.550 4.898 4.350 -0.004 0.000 0.272 100 E C -2.092 174.572 176.600 0.107 0.000 0.881 100 E CA -0.511 55.952 56.400 0.106 0.000 0.754 100 E CB 2.032 31.775 29.700 0.071 0.000 1.201 100 E HN 0.802 nan 8.360 nan 0.000 0.425 101 D N 1.302 121.776 120.400 0.124 0.000 2.896 101 D HA 0.212 4.850 4.640 -0.004 0.000 0.241 101 D C -0.308 176.053 176.300 0.102 0.000 1.188 101 D CA -0.459 53.610 54.000 0.116 0.000 0.879 101 D CB 1.741 42.628 40.800 0.145 0.000 1.553 101 D HN 0.293 nan 8.370 nan 0.000 0.515 102 S N 1.373 117.120 115.700 0.077 0.000 2.557 102 S HA 0.127 4.595 4.470 -0.004 0.000 0.223 102 S C 1.006 175.638 174.600 0.053 0.000 0.969 102 S CA -0.200 58.034 58.200 0.056 0.000 0.927 102 S CB 0.372 63.593 63.200 0.036 0.000 0.806 102 S HN 0.292 nan 8.310 nan 0.000 0.489 103 V N 2.068 122.034 119.914 0.087 0.000 2.788 103 V HA 0.298 4.416 4.120 -0.004 0.000 0.241 103 V C 1.299 177.519 176.094 0.210 0.000 1.083 103 V CA 0.286 62.662 62.300 0.128 0.000 1.103 103 V CB -0.387 31.510 31.823 0.124 0.000 0.800 103 V HN 0.707 nan 8.190 nan 0.000 0.476 104 I N -0.732 119.946 120.570 0.180 0.000 2.993 104 I HA 0.414 4.582 4.170 -0.004 0.000 0.286 104 I C 0.156 176.364 176.117 0.151 0.000 1.215 104 I CA 0.673 62.088 61.300 0.192 0.000 1.393 104 I CB 0.623 38.722 38.000 0.165 0.000 1.371 104 I HN 0.150 nan 8.210 nan 0.000 0.602 105 S N 3.091 118.876 115.700 0.142 0.000 2.618 105 S HA 0.575 5.042 4.470 -0.004 0.000 0.277 105 S C -0.044 174.578 174.600 0.037 0.000 1.138 105 S CA -0.936 57.316 58.200 0.087 0.000 0.844 105 S CB 1.661 64.909 63.200 0.081 0.000 1.127 105 S HN 0.705 nan 8.310 nan 0.000 0.474 106 L N 2.279 123.514 121.223 0.019 0.000 2.700 106 L HA 0.371 4.708 4.340 -0.004 0.000 0.234 106 L C 0.303 177.169 176.870 -0.007 0.000 1.156 106 L CA -0.100 54.728 54.840 -0.020 0.000 0.946 106 L CB 0.015 42.070 42.059 -0.007 0.000 1.216 106 L HN 0.664 nan 8.230 nan 0.000 0.493 107 S N -1.744 113.966 115.700 0.017 0.000 2.625 107 S HA 0.828 5.295 4.470 -0.004 0.000 0.271 107 S C -0.054 174.574 174.600 0.047 0.000 1.161 107 S CA -0.144 58.068 58.200 0.020 0.000 0.820 107 S CB 2.170 65.380 63.200 0.016 0.000 1.137 107 S HN 0.320 nan 8.310 nan 0.000 0.470 108 G N 1.769 110.597 108.800 0.048 0.000 2.642 108 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.231 108 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.231 108 G C 0.293 175.265 174.900 0.120 0.000 1.338 108 G CA 0.669 45.813 45.100 0.072 0.000 0.883 108 G HN 1.436 nan 8.290 nan 0.000 0.570 109 D N -0.892 119.605 120.400 0.163 0.000 2.264 109 D HA -0.093 4.545 4.640 -0.004 0.000 0.208 109 D C 1.365 177.823 176.300 0.263 0.000 0.966 109 D CA 1.792 55.906 54.000 0.190 0.000 0.864 109 D CB -0.409 40.483 40.800 0.152 0.000 0.933 109 D HN 0.737 nan 8.370 nan 0.000 0.499 110 H N -0.519 118.624 119.070 0.122 0.000 2.517 110 H HA 0.131 4.685 4.556 -0.004 0.000 0.282 110 H C 0.364 175.836 175.328 0.240 0.000 1.023 110 H CA -0.582 55.577 56.048 0.186 0.000 1.169 110 H CB 0.199 30.012 29.762 0.086 0.000 1.454 110 H HN 0.147 nan 8.280 nan 0.000 0.556 111 C N 2.176 121.616 119.300 0.232 0.000 2.657 111 C HA 0.035 4.493 4.460 -0.004 0.000 0.420 111 C C 2.130 177.066 174.990 -0.089 0.000 1.323 111 C CA -0.174 58.877 59.018 0.055 0.000 1.894 111 C CB -0.914 26.826 27.740 -0.000 0.000 2.681 111 C HN 0.663 nan 8.230 nan 0.000 0.613 112 I N 3.520 123.982 120.570 -0.181 0.000 4.057 112 I HA 0.370 4.537 4.170 -0.004 0.000 0.334 112 I C 0.461 176.363 176.117 -0.358 0.000 1.308 112 I CA -0.117 60.971 61.300 -0.352 0.000 1.125 112 I CB -0.287 37.537 38.000 -0.293 0.000 1.034 112 I HN 0.471 nan 8.210 nan 0.000 0.401 113 I N 3.731 124.137 120.570 -0.273 0.000 2.683 113 I HA 0.134 4.301 4.170 -0.004 0.000 0.286 113 I C 1.513 177.510 176.117 -0.201 0.000 1.175 113 I CA 1.479 62.646 61.300 -0.222 0.000 1.429 113 I CB 0.377 38.284 38.000 -0.155 0.000 1.371 113 I HN 0.557 nan 8.210 nan 0.000 0.569 114 G N 4.861 113.559 108.800 -0.169 0.000 2.159 114 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.256 114 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.256 114 G C 0.369 175.175 174.900 -0.155 0.000 0.977 114 G CA -0.213 44.809 45.100 -0.131 0.000 0.652 114 G HN 0.619 nan 8.290 nan 0.000 0.531 115 R N -0.654 119.710 120.500 -0.228 0.000 2.810 115 R HA 0.710 5.048 4.340 -0.004 0.000 0.245 115 R C -0.532 175.676 176.300 -0.153 0.000 1.168 115 R CA -0.412 55.541 56.100 -0.244 0.000 1.096 115 R CB 0.788 30.813 30.300 -0.459 0.000 1.259 115 R HN 0.112 nan 8.270 nan 0.000 0.518 116 T N 1.611 116.108 114.554 -0.095 0.000 2.797 116 T HA 0.315 4.663 4.350 -0.004 0.000 0.279 116 T C -0.873 173.810 174.700 -0.030 0.000 0.991 116 T CA -0.590 61.481 62.100 -0.048 0.000 0.979 116 T CB 1.115 69.970 68.868 -0.020 0.000 0.943 116 T HN 0.146 nan 8.240 nan 0.000 0.444 117 L N 4.959 126.154 121.223 -0.046 0.000 2.312 117 L HA 0.708 5.046 4.340 -0.004 0.000 0.281 117 L C -0.968 175.857 176.870 -0.075 0.000 1.070 117 L CA -0.191 54.612 54.840 -0.062 0.000 0.805 117 L CB 0.980 43.020 42.059 -0.032 0.000 1.174 117 L HN 0.430 nan 8.230 nan 0.000 0.434 118 V N 5.458 125.320 119.914 -0.086 0.000 2.709 118 V HA 0.507 4.625 4.120 -0.004 0.000 0.308 118 V C -0.709 175.356 176.094 -0.048 0.000 1.062 118 V CA -0.794 61.419 62.300 -0.146 0.000 0.901 118 V CB 1.970 33.576 31.823 -0.362 0.000 1.003 118 V HN 0.557 nan 8.190 nan 0.000 0.425 119 V N 4.714 124.606 119.914 -0.036 0.000 2.459 119 V HA 0.592 4.710 4.120 -0.004 0.000 0.295 119 V C -0.439 175.624 176.094 -0.052 0.000 1.029 119 V CA -0.198 62.157 62.300 0.091 0.000 0.874 119 V CB 1.421 33.322 31.823 0.131 0.000 0.985 119 V HN 0.913 nan 8.190 nan 0.000 0.438 120 H N 3.575 122.737 119.070 0.153 0.000 2.544 120 H HA 0.314 4.868 4.556 -0.002 0.000 0.342 120 H C 0.639 176.124 175.328 0.262 0.000 1.185 120 H CA -0.036 56.120 56.048 0.180 0.000 1.264 120 H CB 2.046 31.932 29.762 0.205 0.000 1.607 120 H HN 0.833 nan 8.280 nan 0.000 0.550 121 E N 1.232 121.634 120.200 0.337 0.000 2.077 121 E HA -0.106 4.242 4.350 -0.004 0.000 0.193 121 E C -0.358 176.385 176.600 0.238 0.000 0.989 121 E CA 1.190 57.758 56.400 0.280 0.000 0.800 121 E CB 0.363 30.172 29.700 0.182 0.000 0.746 121 E HN 0.446 nan 8.360 nan 0.000 0.452 122 K N -0.598 119.896 120.400 0.158 0.000 2.313 122 K HA 0.585 4.902 4.320 -0.004 0.000 0.235 122 K C -0.732 175.860 176.600 -0.013 0.000 1.035 122 K CA -0.635 55.663 56.287 0.017 0.000 0.868 122 K CB 1.539 34.063 32.500 0.040 0.000 1.232 122 K HN 0.026 nan 8.250 nan 0.000 0.459 123 A N 0.975 123.762 122.820 -0.055 0.000 2.407 123 A HA 0.059 4.377 4.320 -0.004 0.000 0.248 123 A C -0.427 177.184 177.584 0.045 0.000 1.082 123 A CA 0.017 52.041 52.037 -0.020 0.000 0.785 123 A CB 0.103 19.086 19.000 -0.029 0.000 1.020 123 A HN 0.680 nan 8.150 nan 0.000 0.489 124 D N 0.629 121.087 120.400 0.096 0.000 2.249 124 D HA 0.233 4.871 4.640 -0.004 0.000 0.246 124 D C 0.096 176.477 176.300 0.135 0.000 1.114 124 D CA -0.322 53.776 54.000 0.163 0.000 0.854 124 D CB 1.192 42.179 40.800 0.312 0.000 1.132 124 D HN 0.508 nan 8.370 nan 0.000 0.461 125 D N 3.683 124.155 120.400 0.120 0.000 2.328 125 D HA -0.027 4.611 4.640 -0.004 0.000 0.226 125 D C 1.053 177.417 176.300 0.106 0.000 1.066 125 D CA -0.131 53.922 54.000 0.089 0.000 0.861 125 D CB -0.527 40.307 40.800 0.057 0.000 0.912 125 D HN 0.529 nan 8.370 nan 0.000 0.521 126 L N -1.014 120.312 121.223 0.171 0.000 3.865 126 L HA -0.232 4.106 4.340 -0.004 0.000 0.408 126 L C 1.315 178.211 176.870 0.044 0.000 1.209 126 L CA 0.198 55.091 54.840 0.088 0.000 0.940 126 L CB -2.210 39.872 42.059 0.038 0.000 1.971 126 L HN 0.446 nan 8.230 nan 0.000 0.899 127 G N -0.865 108.030 108.800 0.159 0.000 2.148 127 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.254 127 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.254 127 G C 0.682 175.606 174.900 0.040 0.000 0.981 127 G CA 0.621 45.783 45.100 0.104 0.000 0.670 127 G HN 0.386 nan 8.290 nan 0.000 0.528 128 K N 0.249 120.671 120.400 0.038 0.000 2.455 128 K HA 0.289 4.607 4.320 -0.004 0.000 0.206 128 K C 1.974 178.586 176.600 0.020 0.000 1.027 128 K CA 0.493 56.791 56.287 0.020 0.000 1.113 128 K CB 0.752 33.261 32.500 0.015 0.000 0.850 128 K HN 0.340 nan 8.250 nan 0.000 0.503 129 G N 0.452 109.267 108.800 0.025 0.000 2.813 129 G HA2 0.032 3.990 3.960 -0.004 0.000 0.209 129 G HA3 0.032 3.990 3.960 -0.004 0.000 0.209 129 G C 1.048 175.954 174.900 0.010 0.000 1.150 129 G CA 0.462 45.573 45.100 0.018 0.000 0.785 129 G HN 0.359 nan 8.290 nan 0.000 0.535 130 G N 0.198 109.003 108.800 0.008 0.000 2.175 130 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.265 130 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.265 130 G C 0.340 175.241 174.900 0.002 0.000 0.979 130 G CA 0.672 45.774 45.100 0.004 0.000 0.663 130 G HN 1.005 nan 8.290 nan 0.000 0.533 131 N N -0.727 117.974 118.700 0.001 0.000 2.518 131 N HA 0.561 5.299 4.740 -0.004 0.000 0.284 131 N C 0.795 176.302 175.510 -0.005 0.000 1.230 131 N CA -0.398 52.651 53.050 -0.002 0.000 0.941 131 N CB 0.874 39.359 38.487 -0.003 0.000 1.219 131 N HN 0.015 nan 8.380 nan 0.000 0.560 132 E N -0.090 120.105 120.200 -0.008 0.000 2.110 132 E HA -0.220 4.127 4.350 -0.004 0.000 0.193 132 E C 1.264 177.852 176.600 -0.020 0.000 0.988 132 E CA 1.372 57.766 56.400 -0.011 0.000 0.804 132 E CB -0.077 29.616 29.700 -0.011 0.000 0.745 132 E HN 0.763 nan 8.360 nan 0.000 0.458 133 E N -0.498 119.686 120.200 -0.026 0.000 2.204 133 E HA -0.148 4.200 4.350 -0.004 0.000 0.195 133 E C 1.852 178.414 176.600 -0.062 0.000 0.990 133 E CA 1.092 57.464 56.400 -0.047 0.000 0.821 133 E CB -0.382 29.293 29.700 -0.041 0.000 0.750 133 E HN 0.176 nan 8.360 nan 0.000 0.477 134 S N -0.827 114.854 115.700 -0.030 0.000 2.383 134 S HA -0.199 4.269 4.470 -0.004 0.000 0.229 134 S C 2.041 176.653 174.600 0.021 0.000 1.030 134 S CA 1.943 60.139 58.200 -0.007 0.000 1.002 134 S CB -0.694 62.517 63.200 0.018 0.000 0.829 134 S HN 0.606 nan 8.310 nan 0.000 0.467 135 T N -1.814 112.744 114.554 0.007 0.000 3.118 135 T HA 0.173 4.521 4.350 -0.004 0.000 0.260 135 T C 1.348 176.063 174.700 0.024 0.000 1.139 135 T CA 0.655 62.768 62.100 0.021 0.000 1.085 135 T CB -0.062 68.806 68.868 0.000 0.000 0.934 135 T HN 0.463 nan 8.240 nan 0.000 0.518 136 K N 0.198 120.570 120.400 -0.046 0.000 2.410 136 K HA 0.148 4.466 4.320 -0.004 0.000 0.204 136 K C 2.211 178.602 176.600 -0.349 0.000 1.268 136 K CA 0.965 57.203 56.287 -0.081 0.000 0.896 136 K CB 0.445 32.885 32.500 -0.101 0.000 1.401 136 K HN 0.385 nan 8.250 nan 0.000 0.479 137 T N -3.049 111.218 114.554 -0.479 0.000 2.975 137 T HA 0.219 4.567 4.350 -0.004 0.000 0.257 137 T C 1.340 175.607 174.700 -0.722 0.000 1.003 137 T CA 0.574 62.278 62.100 -0.661 0.000 0.932 137 T CB 0.977 69.649 68.868 -0.326 0.000 1.087 137 T HN 0.337 nan 8.240 nan 0.000 0.512 138 G N 2.630 111.083 108.800 -0.579 0.000 2.155 138 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.257 138 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.257 138 G C 0.409 175.267 174.900 -0.069 0.000 0.983 138 G CA 0.171 45.154 45.100 -0.196 0.000 0.676 138 G HN 0.663 nan 8.290 nan 0.000 0.528 139 N N -2.257 116.385 118.700 -0.096 0.000 2.747 139 N HA -0.250 4.488 4.740 -0.004 0.000 0.249 139 N C 1.300 176.803 175.510 -0.012 0.000 1.107 139 N CA 1.471 54.499 53.050 -0.037 0.000 0.707 139 N CB -1.389 37.091 38.487 -0.011 0.000 1.054 139 N HN 1.571 nan 8.380 nan 0.000 0.555 140 A N -0.194 122.602 122.820 -0.040 0.000 2.238 140 A HA 0.478 4.796 4.320 -0.004 0.000 0.208 140 A C 1.539 179.177 177.584 0.091 0.000 1.177 140 A CA 1.572 53.603 52.037 -0.011 0.000 0.804 140 A CB -0.060 18.864 19.000 -0.128 0.000 0.823 140 A HN 1.197 nan 8.150 nan 0.000 0.482 141 G N -0.312 108.549 108.800 0.102 0.000 2.593 141 G HA2 -0.079 3.878 3.960 -0.004 0.000 0.237 141 G HA3 -0.079 3.878 3.960 -0.004 0.000 0.237 141 G C 0.397 175.478 174.900 0.302 0.000 1.312 141 G CA 0.252 45.450 45.100 0.164 0.000 0.896 141 G HN 1.707 nan 8.290 nan 0.000 0.574 142 S N -0.413 115.420 115.700 0.222 0.000 2.617 142 S HA 0.603 5.071 4.470 -0.004 0.000 0.259 142 S C 0.432 175.125 174.600 0.155 0.000 1.301 142 S CA 0.344 58.650 58.200 0.178 0.000 0.984 142 S CB 0.961 64.221 63.200 0.099 0.000 0.954 142 S HN 0.841 nan 8.310 nan 0.000 0.572 143 R N 0.967 121.473 120.500 0.010 0.000 2.215 143 R HA 0.397 4.735 4.340 -0.004 0.000 0.336 143 R C 0.405 176.648 176.300 -0.095 0.000 0.996 143 R CA -0.359 55.640 56.100 -0.169 0.000 0.847 143 R CB 0.665 30.840 30.300 -0.208 0.000 1.127 143 R HN 0.622 nan 8.270 nan 0.000 0.465 144 L N 1.248 122.418 121.223 -0.089 0.000 2.202 144 L HA 0.275 4.613 4.340 -0.004 0.000 0.205 144 L C 0.822 177.654 176.870 -0.062 0.000 1.083 144 L CA 0.491 55.302 54.840 -0.048 0.000 0.790 144 L CB 0.059 42.099 42.059 -0.032 0.000 0.942 144 L HN 0.611 nan 8.230 nan 0.000 0.452 145 A N -0.940 121.831 122.820 -0.082 0.000 2.612 145 A HA 0.633 4.951 4.320 -0.004 0.000 0.293 145 A C -1.107 176.429 177.584 -0.081 0.000 1.075 145 A CA -0.480 51.517 52.037 -0.067 0.000 0.680 145 A CB 1.325 20.296 19.000 -0.048 0.000 1.279 145 A HN 0.259 nan 8.150 nan 0.000 0.411 146 c N -1.151 117.410 118.600 -0.065 0.000 3.295 146 c HA 1.060 5.627 4.570 -0.004 0.000 0.341 146 c C 0.074 174.140 174.090 -0.040 0.000 1.418 146 c CA -0.074 56.215 56.329 -0.067 0.000 1.240 146 c CB 1.177 43.621 42.510 -0.110 0.000 1.562 146 c HN 2.574 nan 8.230 nan 0.000 0.457 147 G N -0.313 108.467 108.800 -0.034 0.000 2.632 147 G HA2 0.607 4.564 3.960 -0.004 0.000 0.292 147 G HA3 0.607 4.564 3.960 -0.004 0.000 0.292 147 G C -1.642 173.241 174.900 -0.028 0.000 1.465 147 G CA -0.395 44.690 45.100 -0.024 0.000 0.824 147 G HN 1.365 nan 8.290 nan 0.000 0.509 148 V N 1.192 121.088 119.914 -0.030 0.000 2.583 148 V HA 0.288 4.406 4.120 -0.004 0.000 0.287 148 V C 0.634 176.697 176.094 -0.052 0.000 1.051 148 V CA -0.268 62.005 62.300 -0.044 0.000 1.010 148 V CB 1.200 33.001 31.823 -0.037 0.000 0.988 148 V HN 0.532 nan 8.190 nan 0.000 0.478 149 I N 4.247 124.760 120.570 -0.094 0.000 2.396 149 I HA 0.430 4.598 4.170 -0.004 0.000 0.289 149 I C 0.973 177.018 176.117 -0.119 0.000 1.056 149 I CA 0.551 61.772 61.300 -0.132 0.000 1.365 149 I CB 0.644 38.470 38.000 -0.289 0.000 1.407 149 I HN 0.747 nan 8.210 nan 0.000 0.509 150 G N 6.473 115.227 108.800 -0.076 0.000 2.454 150 G HA2 0.680 4.638 3.960 -0.004 0.000 0.329 150 G HA3 0.680 4.638 3.960 -0.004 0.000 0.329 150 G C -0.439 174.430 174.900 -0.051 0.000 1.177 150 G CA -0.825 44.240 45.100 -0.058 0.000 0.951 150 G HN 0.480 nan 8.290 nan 0.000 0.485 151 I N 1.054 121.599 120.570 -0.041 0.000 2.648 151 I HA 0.352 4.520 4.170 -0.004 0.000 0.284 151 I C 0.893 177.007 176.117 -0.005 0.000 1.153 151 I CA 0.108 61.394 61.300 -0.024 0.000 1.426 151 I CB 1.116 39.105 38.000 -0.019 0.000 1.381 151 I HN 0.494 nan 8.210 nan 0.000 0.571 152 A N 5.964 128.789 122.820 0.010 0.000 2.354 152 A HA 0.480 4.798 4.320 -0.004 0.000 0.321 152 A C -0.329 177.271 177.584 0.027 0.000 1.125 152 A CA -0.603 51.445 52.037 0.019 0.000 0.799 152 A CB 1.377 20.393 19.000 0.027 0.000 1.293 152 A HN 0.734 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481