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 1fun_1_J DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTETGNA 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 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 T N -0.302 114.284 114.554 0.054 0.000 3.023 2 T HA 0.270 4.620 4.350 -0.000 0.000 0.249 2 T C 0.637 175.402 174.700 0.110 0.000 1.050 2 T CA 1.509 63.656 62.100 0.078 0.000 1.088 2 T CB -0.110 68.801 68.868 0.072 0.000 0.946 2 T HN 0.686 nan 8.240 nan 0.000 0.480 3 K N 0.107 120.563 120.400 0.095 0.000 2.466 3 K HA 0.740 5.060 4.320 -0.000 0.000 0.260 3 K C -1.853 174.789 176.600 0.069 0.000 1.011 3 K CA -0.723 55.636 56.287 0.120 0.000 0.871 3 K CB 2.099 34.674 32.500 0.124 0.000 1.404 3 K HN 0.073 nan 8.250 nan 0.000 0.450 4 A N 0.607 123.474 122.820 0.079 0.000 2.564 4 A HA 0.752 5.072 4.320 -0.000 0.000 0.291 4 A C -1.765 175.857 177.584 0.064 0.000 1.102 4 A CA -0.422 51.615 52.037 -0.000 0.000 0.660 4 A CB 1.597 20.497 19.000 -0.168 0.000 1.283 4 A HN 0.753 nan 8.150 nan 0.000 0.430 5 V N -1.100 118.830 119.914 0.026 0.000 3.108 5 V HA 0.789 4.908 4.120 -0.000 0.000 0.287 5 V C -1.124 174.998 176.094 0.045 0.000 1.436 5 V CA 0.344 62.684 62.300 0.068 0.000 1.001 5 V CB 1.770 33.588 31.823 -0.009 0.000 1.141 5 V HN 2.558 nan 8.190 nan 0.000 0.443 6 A N 4.517 127.393 122.820 0.094 0.000 2.435 6 A HA 0.928 5.248 4.320 -0.000 0.000 0.304 6 A C -1.468 176.138 177.584 0.035 0.000 1.064 6 A CA -0.577 51.497 52.037 0.061 0.000 0.727 6 A CB 2.296 21.368 19.000 0.120 0.000 1.284 6 A HN 1.378 nan 8.150 nan 0.000 0.415 7 V N 3.093 123.015 119.914 0.013 0.000 2.349 7 V HA 0.314 4.434 4.120 -0.000 0.000 0.284 7 V C -0.427 175.670 176.094 0.005 0.000 1.014 7 V CA -0.212 62.091 62.300 0.006 0.000 0.826 7 V CB 0.958 32.779 31.823 -0.004 0.000 1.009 7 V HN 0.729 nan 8.190 nan 0.000 0.431 8 L N 5.217 126.448 121.223 0.013 0.000 2.305 8 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 8 L C 0.069 176.935 176.870 -0.005 0.000 1.085 8 L CA -0.212 54.632 54.840 0.006 0.000 0.813 8 L CB 0.620 42.695 42.059 0.027 0.000 1.157 8 L HN 0.532 nan 8.230 nan 0.000 0.436 9 K N 1.821 122.211 120.400 -0.017 0.000 2.502 9 K HA 0.782 5.102 4.320 -0.000 0.000 0.257 9 K C -0.463 176.120 176.600 -0.029 0.000 0.938 9 K CA -0.710 55.565 56.287 -0.020 0.000 0.819 9 K CB 2.740 35.230 32.500 -0.018 0.000 1.333 9 K HN 0.770 nan 8.250 nan 0.000 0.434 10 G N 0.163 108.946 108.800 -0.029 0.000 2.749 10 G HA2 0.175 4.135 3.960 -0.000 0.000 0.300 10 G HA3 0.175 4.135 3.960 -0.000 0.000 0.300 10 G C -1.078 173.805 174.900 -0.028 0.000 1.352 10 G CA -0.479 44.600 45.100 -0.035 0.000 0.789 10 G HN 0.477 nan 8.290 nan 0.000 0.509 11 D N 0.080 120.463 120.400 -0.028 0.000 2.652 11 D HA 0.436 5.076 4.640 -0.000 0.000 0.247 11 D C 0.755 177.044 176.300 -0.018 0.000 1.232 11 D CA 1.060 55.047 54.000 -0.021 0.000 0.863 11 D CB -0.018 40.770 40.800 -0.020 0.000 1.023 11 D HN 0.703 nan 8.370 nan 0.000 0.474 12 G N -0.216 108.572 108.800 -0.019 0.000 2.606 12 G HA2 0.256 4.216 3.960 -0.000 0.000 0.300 12 G HA3 0.256 4.216 3.960 -0.000 0.000 0.300 12 G C -2.051 172.838 174.900 -0.018 0.000 1.360 12 G CA -0.794 44.295 45.100 -0.017 0.000 0.783 12 G HN -0.202 nan 8.290 nan 0.000 0.484 13 P HA -0.014 nan 4.420 nan 0.000 0.222 13 P C 0.958 178.246 177.300 -0.020 0.000 1.147 13 P CA 0.407 63.498 63.100 -0.015 0.000 0.790 13 P CB 0.053 31.746 31.700 -0.012 0.000 0.780 14 V N 2.494 122.390 119.914 -0.029 0.000 2.644 14 V HA -0.050 4.070 4.120 -0.000 0.000 0.305 14 V C 0.672 176.752 176.094 -0.024 0.000 1.053 14 V CA 0.957 63.235 62.300 -0.036 0.000 1.186 14 V CB -0.854 30.938 31.823 -0.052 0.000 0.895 14 V HN 0.420 nan 8.190 nan 0.000 0.490 15 Q N 3.501 123.291 119.800 -0.017 0.000 2.666 15 Q HA 0.736 5.076 4.340 -0.000 0.000 0.276 15 Q C -0.657 175.343 176.000 -0.001 0.000 0.952 15 Q CA -0.618 55.181 55.803 -0.008 0.000 0.850 15 Q CB 2.137 30.870 28.738 -0.009 0.000 1.512 15 Q HN 0.977 nan 8.270 nan 0.000 0.395 16 G N 0.618 109.422 108.800 0.006 0.000 2.328 16 G HA2 0.489 4.449 3.960 -0.000 0.000 0.295 16 G HA3 0.489 4.449 3.960 -0.000 0.000 0.295 16 G C -1.861 173.044 174.900 0.009 0.000 1.413 16 G CA -0.874 44.231 45.100 0.008 0.000 0.817 16 G HN 0.560 nan 8.290 nan 0.000 0.546 17 I N 0.785 121.351 120.570 -0.006 0.000 2.433 17 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 17 I C -0.714 175.365 176.117 -0.064 0.000 1.001 17 I CA -0.932 60.352 61.300 -0.028 0.000 1.119 17 I CB 1.897 39.869 38.000 -0.048 0.000 1.289 17 I HN 0.165 nan 8.210 nan 0.000 0.438 18 I N 6.029 126.567 120.570 -0.053 0.000 2.420 18 I HA 0.295 4.465 4.170 -0.000 0.000 0.282 18 I C -0.275 175.694 176.117 -0.248 0.000 1.019 18 I CA -0.579 60.637 61.300 -0.140 0.000 1.130 18 I CB 0.973 38.995 38.000 0.038 0.000 1.262 18 I HN 0.539 nan 8.210 nan 0.000 0.454 19 N N 5.709 124.027 118.700 -0.637 0.000 2.515 19 N HA 0.548 5.288 4.740 -0.000 0.000 0.279 19 N C -0.866 174.156 175.510 -0.813 0.000 1.164 19 N CA -0.102 52.479 53.050 -0.782 0.000 0.982 19 N CB 1.715 39.295 38.487 -1.512 0.000 1.170 19 N HN 0.184 nan 8.380 nan 0.000 0.474 20 F N 0.072 119.768 119.950 -0.423 0.000 2.618 20 F HA 0.435 4.962 4.527 -0.000 0.000 0.332 20 F C 0.222 176.072 175.800 0.084 0.000 1.061 20 F CA -0.730 57.216 58.000 -0.090 0.000 0.974 20 F CB 1.725 40.717 39.000 -0.014 0.000 1.310 20 F HN 0.419 nan 8.300 nan 0.000 0.491 21 E N 1.276 121.744 120.200 0.447 0.000 2.597 21 E HA 0.187 4.537 4.350 -0.000 0.000 0.310 21 E C -1.909 174.858 176.600 0.280 0.000 0.970 21 E CA -0.548 56.081 56.400 0.383 0.000 0.819 21 E CB 1.350 31.369 29.700 0.532 0.000 1.267 21 E HN 0.607 nan 8.360 nan 0.000 0.411 22 Q N 5.606 125.525 119.800 0.198 0.000 2.589 22 Q HA 0.224 4.564 4.340 -0.000 0.000 0.245 22 Q C -0.168 175.896 176.000 0.106 0.000 0.931 22 Q CA -0.693 55.200 55.803 0.149 0.000 0.730 22 Q CB 0.775 29.601 28.738 0.146 0.000 1.315 22 Q HN 0.497 nan 8.270 nan 0.000 0.469 23 K N 1.041 121.494 120.400 0.088 0.000 1.963 23 K HA -0.020 4.300 4.320 -0.000 0.000 0.216 23 K C 0.376 177.007 176.600 0.052 0.000 1.045 23 K CA 1.156 57.481 56.287 0.063 0.000 0.954 23 K CB -0.132 32.397 32.500 0.049 0.000 0.732 23 K HN 0.569 nan 8.250 nan 0.000 0.442 24 E N 1.284 121.512 120.200 0.046 0.000 2.415 24 E HA -0.030 4.320 4.350 -0.000 0.000 0.262 24 E C 1.389 178.014 176.600 0.042 0.000 1.038 24 E CA 0.202 56.624 56.400 0.038 0.000 0.921 24 E CB 0.806 30.526 29.700 0.034 0.000 0.950 24 E HN 0.282 nan 8.360 nan 0.000 0.438 25 S N 2.317 118.037 115.700 0.033 0.000 2.382 25 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 25 S C 1.259 175.878 174.600 0.032 0.000 1.027 25 S CA 1.366 59.584 58.200 0.031 0.000 0.991 25 S CB -0.054 63.158 63.200 0.020 0.000 0.823 25 S HN 0.532 nan 8.310 nan 0.000 0.469 26 N N 1.476 120.193 118.700 0.028 0.000 2.376 26 N HA 0.372 5.112 4.740 -0.000 0.000 0.249 26 N C 0.139 175.672 175.510 0.038 0.000 1.140 26 N CA -0.074 52.993 53.050 0.028 0.000 0.870 26 N CB 0.164 38.661 38.487 0.017 0.000 1.124 26 N HN 0.500 nan 8.380 nan 0.000 0.505 27 G N 0.322 109.151 108.800 0.049 0.000 2.488 27 G HA2 0.402 4.362 3.960 -0.000 0.000 0.318 27 G HA3 0.402 4.362 3.960 -0.000 0.000 0.318 27 G C -2.666 172.278 174.900 0.072 0.000 1.188 27 G CA -1.207 43.926 45.100 0.055 0.000 0.944 27 G HN 0.066 nan 8.290 nan 0.000 0.495 28 P HA 0.251 nan 4.420 nan 0.000 0.275 28 P C -0.346 177.022 177.300 0.113 0.000 1.227 28 P CA -0.224 62.927 63.100 0.085 0.000 0.781 28 P CB 1.600 33.339 31.700 0.065 0.000 0.906 29 V N 3.081 123.084 119.914 0.148 0.000 2.567 29 V HA 0.295 4.415 4.120 -0.000 0.000 0.289 29 V C 0.623 176.832 176.094 0.192 0.000 1.049 29 V CA -0.449 61.973 62.300 0.203 0.000 0.969 29 V CB 0.959 32.948 31.823 0.277 0.000 0.995 29 V HN 0.461 nan 8.190 nan 0.000 0.471 30 K N 3.680 124.217 120.400 0.228 0.000 2.299 30 K HA 0.412 4.732 4.320 -0.000 0.000 0.268 30 K C -0.936 175.836 176.600 0.287 0.000 1.075 30 K CA -0.296 56.125 56.287 0.224 0.000 0.936 30 K CB 0.797 33.405 32.500 0.180 0.000 1.228 30 K HN 0.485 nan 8.250 nan 0.000 0.454 31 V N 6.506 126.482 119.914 0.104 0.000 2.352 31 V HA 0.274 4.394 4.120 -0.000 0.000 0.253 31 V C -0.491 175.630 176.094 0.045 0.000 1.083 31 V CA -0.461 61.766 62.300 -0.123 0.000 0.993 31 V CB -1.293 30.444 31.823 -0.144 0.000 1.111 31 V HN 0.774 nan 8.190 nan 0.000 0.490 32 W N 3.756 124.934 121.300 -0.204 0.000 2.781 32 W HA 0.949 5.609 4.660 -0.000 0.000 0.345 32 W C 0.166 176.621 176.519 -0.107 0.000 1.085 32 W CA -0.030 57.237 57.345 -0.129 0.000 1.198 32 W CB 1.732 31.145 29.460 -0.079 0.000 1.423 32 W HN 0.762 nan 8.180 nan 0.000 0.532 33 G N 0.510 109.323 108.800 0.020 0.000 2.404 33 G HA2 0.419 4.379 3.960 -0.000 0.000 0.253 33 G HA3 0.419 4.379 3.960 -0.000 0.000 0.253 33 G C -1.531 173.362 174.900 -0.012 0.000 1.253 33 G CA -0.201 44.849 45.100 -0.084 0.000 0.917 33 G HN 1.025 nan 8.290 nan 0.000 0.480 34 S N -1.421 114.264 115.700 -0.025 0.000 2.570 34 S HA 0.832 5.301 4.470 -0.000 0.000 0.270 34 S C -1.512 173.082 174.600 -0.010 0.000 1.149 34 S CA -0.582 57.610 58.200 -0.014 0.000 0.837 34 S CB 1.323 64.525 63.200 0.004 0.000 1.124 34 S HN 0.874 nan 8.310 nan 0.000 0.465 35 I N 1.647 122.209 120.570 -0.013 0.000 2.913 35 I HA 0.557 4.727 4.170 -0.000 0.000 0.302 35 I C -1.384 174.724 176.117 -0.014 0.000 1.246 35 I CA -0.936 60.360 61.300 -0.007 0.000 1.010 35 I CB 2.564 40.562 38.000 -0.003 0.000 1.259 35 I HN 0.486 nan 8.210 nan 0.000 0.434 36 K N 1.074 121.463 120.400 -0.017 0.000 2.512 36 K HA 0.758 5.078 4.320 -0.000 0.000 0.263 36 K C 0.119 176.702 176.600 -0.029 0.000 0.966 36 K CA -0.156 56.120 56.287 -0.018 0.000 0.851 36 K CB 1.873 34.367 32.500 -0.009 0.000 1.395 36 K HN 0.862 nan 8.250 nan 0.000 0.440 37 G N 0.235 109.020 108.800 -0.026 0.000 2.141 37 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 37 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 37 G C -0.345 174.521 174.900 -0.057 0.000 0.982 37 G CA -0.034 45.047 45.100 -0.031 0.000 0.662 37 G HN 0.253 nan 8.290 nan 0.000 0.527 38 L N 1.342 122.516 121.223 -0.081 0.000 2.421 38 L HA 0.629 4.969 4.340 -0.000 0.000 0.263 38 L C 1.636 178.501 176.870 -0.009 0.000 1.122 38 L CA -0.312 54.422 54.840 -0.176 0.000 0.804 38 L CB 1.054 42.937 42.059 -0.292 0.000 1.150 38 L HN 0.374 nan 8.230 nan 0.000 0.457 39 T N -2.116 112.496 114.554 0.096 0.000 2.771 39 T HA 0.158 4.508 4.350 -0.000 0.000 0.290 39 T C 0.031 174.871 174.700 0.234 0.000 1.005 39 T CA -0.742 61.458 62.100 0.166 0.000 0.944 39 T CB 0.784 69.757 68.868 0.176 0.000 1.147 39 T HN 0.590 nan 8.240 nan 0.000 0.534 40 E N -0.146 120.130 120.200 0.126 0.000 2.316 40 E HA 0.481 4.830 4.350 -0.000 0.000 0.275 40 E C 0.494 177.113 176.600 0.031 0.000 1.029 40 E CA 0.521 56.968 56.400 0.079 0.000 0.871 40 E CB -0.144 29.579 29.700 0.039 0.000 1.022 40 E HN 1.056 nan 8.360 nan 0.000 0.418 41 G N 2.548 111.341 108.800 -0.010 0.000 2.298 41 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.309 41 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.309 41 G C -1.227 173.545 174.900 -0.213 0.000 1.279 41 G CA -0.848 44.181 45.100 -0.119 0.000 1.042 41 G HN 0.485 nan 8.290 nan 0.000 0.480 42 L N 1.002 122.052 121.223 -0.288 0.000 2.360 42 L HA 0.666 5.006 4.340 -0.000 0.000 0.271 42 L C -0.199 176.388 176.870 -0.472 0.000 1.057 42 L CA -0.932 53.761 54.840 -0.244 0.000 0.803 42 L CB 1.579 43.569 42.059 -0.114 0.000 1.207 42 L HN 0.589 nan 8.230 nan 0.000 0.445 43 H N 1.005 120.094 119.070 0.031 0.000 2.877 43 H HA 0.207 4.763 4.556 -0.000 0.000 0.347 43 H C -0.063 175.309 175.328 0.073 0.000 1.042 43 H CA -0.657 55.434 56.048 0.072 0.000 1.276 43 H CB 1.978 31.790 29.762 0.084 0.000 1.681 43 H HN 0.768 nan 8.280 nan 0.000 0.521 44 G N 1.501 110.399 108.800 0.164 0.000 2.474 44 G HA2 0.156 4.116 3.960 -0.000 0.000 0.233 44 G HA3 0.156 4.116 3.960 -0.000 0.000 0.233 44 G C -0.834 174.044 174.900 -0.036 0.000 1.278 44 G CA 0.167 45.243 45.100 -0.040 0.000 0.861 44 G HN 0.448 nan 8.290 nan 0.000 0.567 45 F N 2.875 122.486 119.950 -0.565 0.000 2.941 45 F HA 0.475 5.002 4.527 -0.000 0.000 0.359 45 F C -0.634 174.932 175.800 -0.390 0.000 1.231 45 F CA -0.849 56.966 58.000 -0.309 0.000 1.089 45 F CB 0.919 39.863 39.000 -0.094 0.000 1.407 45 F HN 0.708 nan 8.300 nan 0.000 0.538 46 H N 2.262 121.306 119.070 -0.043 0.000 2.960 46 H HA 0.710 5.266 4.556 -0.000 0.000 0.338 46 H C -1.413 173.880 175.328 -0.058 0.000 1.261 46 H CA -1.475 54.499 56.048 -0.124 0.000 1.136 46 H CB 1.430 30.990 29.762 -0.336 0.000 1.875 46 H HN 0.151 nan 8.280 nan 0.000 0.550 47 V N 2.498 122.487 119.914 0.126 0.000 2.348 47 V HA 0.148 4.268 4.120 -0.000 0.000 0.270 47 V C 0.146 176.336 176.094 0.160 0.000 1.037 47 V CA -0.444 61.934 62.300 0.130 0.000 0.872 47 V CB -0.130 31.772 31.823 0.131 0.000 1.002 47 V HN 0.683 nan 8.190 nan 0.000 0.464 48 H N 2.529 121.635 119.070 0.060 0.000 2.509 48 H HA 0.196 4.752 4.556 -0.000 0.000 0.359 48 H C 0.978 176.226 175.328 -0.133 0.000 1.253 48 H CA -0.259 55.804 56.048 0.026 0.000 1.373 48 H CB 1.895 31.668 29.762 0.019 0.000 1.555 48 H HN 0.702 nan 8.280 nan 0.000 0.586 49 E N 1.056 121.149 120.200 -0.179 0.000 2.031 49 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 49 E C -0.420 175.839 176.600 -0.570 0.000 0.994 49 E CA 1.163 57.253 56.400 -0.516 0.000 0.800 49 E CB 0.205 29.364 29.700 -0.901 0.000 0.752 49 E HN 0.257 nan 8.360 nan 0.000 0.447 50 F N -1.242 118.694 119.950 -0.023 0.000 2.470 50 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 50 F C 0.975 176.736 175.800 -0.065 0.000 1.072 50 F CA -0.855 57.111 58.000 -0.057 0.000 0.989 50 F CB 1.493 40.472 39.000 -0.036 0.000 1.193 50 F HN -0.137 nan 8.300 nan 0.000 0.481 51 G N 0.276 109.141 108.800 0.109 0.000 3.782 51 G HA2 0.043 4.003 3.960 -0.000 0.000 0.288 51 G HA3 0.043 4.003 3.960 -0.000 0.000 0.288 51 G C -0.655 174.264 174.900 0.032 0.000 1.300 51 G CA -0.152 44.963 45.100 0.025 0.000 1.261 51 G HN 0.543 nan 8.290 nan 0.000 0.591 52 D N 0.414 120.859 120.400 0.074 0.000 2.428 52 D HA 0.114 4.754 4.640 -0.000 0.000 0.221 52 D C 0.189 176.496 176.300 0.013 0.000 1.123 52 D CA -0.357 53.660 54.000 0.028 0.000 0.869 52 D CB 0.129 40.937 40.800 0.014 0.000 1.032 52 D HN 0.226 nan 8.370 nan 0.000 0.506 53 N N 2.026 120.721 118.700 -0.009 0.000 2.380 53 N HA -0.016 4.724 4.740 -0.000 0.000 0.255 53 N C 1.520 177.017 175.510 -0.022 0.000 1.158 53 N CA -0.073 52.966 53.050 -0.019 0.000 0.878 53 N CB 0.733 39.204 38.487 -0.027 0.000 1.138 53 N HN 0.434 nan 8.380 nan 0.000 0.509 54 T N -1.978 112.563 114.554 -0.022 0.000 2.708 54 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 54 T C 1.423 176.109 174.700 -0.023 0.000 1.037 54 T CA 0.810 62.895 62.100 -0.025 0.000 1.146 54 T CB -0.099 68.751 68.868 -0.030 0.000 0.865 54 T HN 0.098 nan 8.240 nan 0.000 0.435 55 A N 1.386 124.192 122.820 -0.022 0.000 3.282 55 A HA 0.705 5.025 4.320 -0.000 0.000 0.287 55 A C 1.328 178.897 177.584 -0.025 0.000 1.366 55 A CA 0.044 52.069 52.037 -0.021 0.000 1.069 55 A CB -1.335 17.654 19.000 -0.018 0.000 1.109 55 A HN 1.224 nan 8.150 nan 0.000 0.638 56 G N -0.539 108.245 108.800 -0.028 0.000 2.574 56 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.282 56 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.282 56 G C 1.119 175.990 174.900 -0.049 0.000 1.257 56 G CA 0.128 45.206 45.100 -0.037 0.000 0.956 56 G HN 0.847 nan 8.290 nan 0.000 0.560 57 c N 0.022 118.579 118.600 -0.072 0.000 2.432 57 c HA 0.055 4.625 4.570 -0.000 0.000 0.280 57 c C 3.189 177.210 174.090 -0.116 0.000 1.353 57 c CA 1.892 58.151 56.329 -0.115 0.000 1.766 57 c CB -1.683 40.736 42.510 -0.152 0.000 1.924 57 c HN 0.854 nan 8.230 nan 0.000 0.509 58 T N 1.882 116.393 114.554 -0.072 0.000 2.635 58 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 58 T C 1.919 176.616 174.700 -0.005 0.000 1.040 58 T CA 2.273 64.348 62.100 -0.042 0.000 1.156 58 T CB -0.513 68.341 68.868 -0.024 0.000 0.863 58 T HN 0.768 nan 8.240 nan 0.000 0.430 59 S N 1.913 117.616 115.700 0.006 0.000 2.528 59 S HA 0.049 4.519 4.470 -0.000 0.000 0.244 59 S C 2.226 176.903 174.600 0.130 0.000 0.982 59 S CA 0.698 58.928 58.200 0.050 0.000 0.953 59 S CB -0.590 62.619 63.200 0.014 0.000 0.754 59 S HN 0.541 nan 8.310 nan 0.000 0.529 60 A N 1.731 124.583 122.820 0.053 0.000 2.024 60 A HA 0.409 4.729 4.320 -0.000 0.000 0.220 60 A C 1.640 179.297 177.584 0.122 0.000 1.164 60 A CA 1.105 53.171 52.037 0.049 0.000 0.643 60 A CB -1.312 17.604 19.000 -0.140 0.000 0.806 60 A HN 1.570 nan 8.150 nan 0.000 0.451 61 G N -1.563 107.332 108.800 0.159 0.000 2.587 61 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.212 61 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.212 61 G C -2.628 172.335 174.900 0.104 0.000 1.327 61 G CA -0.249 44.926 45.100 0.125 0.000 0.898 61 G HN 0.527 nan 8.290 nan 0.000 0.551 62 P HA 0.296 nan 4.420 nan 0.000 0.297 62 P C -0.243 176.885 177.300 -0.287 0.000 1.303 62 P CA -0.327 62.659 63.100 -0.190 0.000 0.753 62 P CB 0.405 31.970 31.700 -0.226 0.000 1.281 63 H N -1.382 117.378 119.070 -0.517 0.000 2.652 63 H HA 0.117 4.673 4.556 -0.000 0.000 0.349 63 H C 0.067 175.190 175.328 -0.342 0.000 1.099 63 H CA -0.715 54.972 56.048 -0.601 0.000 1.417 63 H CB 0.005 29.340 29.762 -0.711 0.000 1.457 63 H HN 0.255 nan 8.280 nan 0.000 0.568 64 F N 3.490 123.316 119.950 -0.207 0.000 2.571 64 F HA -0.037 4.490 4.527 -0.000 0.000 0.390 64 F C 0.126 175.832 175.800 -0.158 0.000 1.043 64 F CA -0.405 57.485 58.000 -0.182 0.000 1.164 64 F CB -0.327 38.601 39.000 -0.121 0.000 1.049 64 F HN 0.523 nan 8.300 nan 0.000 0.552 65 N N 8.082 126.632 118.700 -0.251 0.000 2.673 65 N HA 0.306 5.046 4.740 -0.000 0.000 0.265 65 N C -2.062 173.309 175.510 -0.230 0.000 1.709 65 N CA -1.426 51.457 53.050 -0.278 0.000 0.792 65 N CB 0.514 38.886 38.487 -0.192 0.000 1.286 65 N HN 0.261 nan 8.380 nan 0.000 0.506 66 P HA -0.092 nan 4.420 nan 0.000 0.221 66 P C 0.547 177.798 177.300 -0.081 0.000 1.145 66 P CA 0.928 63.931 63.100 -0.162 0.000 0.795 66 P CB 0.394 31.988 31.700 -0.177 0.000 0.775 67 L N -1.471 119.685 121.223 -0.112 0.000 2.700 67 L HA 0.246 4.586 4.340 -0.000 0.000 0.234 67 L C 0.645 177.502 176.870 -0.022 0.000 1.156 67 L CA -0.057 54.756 54.840 -0.045 0.000 0.946 67 L CB -0.621 41.408 42.059 -0.051 0.000 1.216 67 L HN -0.239 nan 8.230 nan 0.000 0.493 68 S N 0.102 115.793 115.700 -0.015 0.000 3.698 68 S HA -0.168 4.302 4.470 -0.000 0.000 0.338 68 S C 0.590 175.206 174.600 0.027 0.000 1.089 68 S CA 0.655 58.862 58.200 0.011 0.000 0.991 68 S CB -1.267 61.939 63.200 0.009 0.000 0.909 68 S HN 0.530 nan 8.310 nan 0.000 0.485 69 R N 0.632 121.158 120.500 0.043 0.000 2.608 69 R HA 0.525 4.865 4.340 -0.000 0.000 0.255 69 R C 0.512 176.825 176.300 0.022 0.000 1.086 69 R CA -0.792 55.315 56.100 0.011 0.000 1.125 69 R CB 0.718 30.989 30.300 -0.048 0.000 1.193 69 R HN 0.182 nan 8.270 nan 0.000 0.553 70 K N 0.398 120.748 120.400 -0.083 0.000 2.117 70 K HA 0.112 4.431 4.320 -0.000 0.000 0.240 70 K C -0.122 176.202 176.600 -0.461 0.000 1.031 70 K CA -0.530 55.687 56.287 -0.117 0.000 0.909 70 K CB 0.356 32.814 32.500 -0.070 0.000 1.097 70 K HN 0.404 nan 8.250 nan 0.000 0.492 71 H N -0.948 117.829 119.070 -0.488 0.000 2.562 71 H HA 0.449 5.005 4.556 -0.000 0.000 0.352 71 H C -0.171 174.993 175.328 -0.273 0.000 1.125 71 H CA 0.544 56.260 56.048 -0.554 0.000 1.379 71 H CB 0.967 30.679 29.762 -0.084 0.000 1.464 71 H HN 0.653 nan 8.280 nan 0.000 0.563 72 G N 1.199 109.541 108.800 -0.763 0.000 2.548 72 G HA2 0.463 4.423 3.960 -0.000 0.000 0.301 72 G HA3 0.463 4.423 3.960 -0.000 0.000 0.301 72 G C -0.459 174.153 174.900 -0.479 0.000 1.349 72 G CA -0.450 44.346 45.100 -0.507 0.000 0.792 72 G HN 0.875 nan 8.290 nan 0.000 0.481 73 G N -0.664 107.982 108.800 -0.257 0.000 2.616 73 G HA2 0.538 4.498 3.960 -0.000 0.000 0.268 73 G HA3 0.538 4.498 3.960 -0.000 0.000 0.268 73 G C -0.679 174.160 174.900 -0.100 0.000 1.213 73 G CA -0.580 44.429 45.100 -0.151 0.000 0.926 73 G HN 0.391 nan 8.290 nan 0.000 0.523 74 P HA -0.077 nan 4.420 nan 0.000 0.219 74 P C 0.831 178.120 177.300 -0.019 0.000 1.146 74 P CA 1.206 64.300 63.100 -0.009 0.000 0.808 74 P CB 0.237 31.953 31.700 0.027 0.000 0.779 75 K N -0.615 119.768 120.400 -0.028 0.000 2.404 75 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 75 K C 0.207 176.785 176.600 -0.038 0.000 1.023 75 K CA 0.126 56.398 56.287 -0.025 0.000 1.094 75 K CB -0.305 32.183 32.500 -0.021 0.000 0.841 75 K HN 0.177 nan 8.250 nan 0.000 0.523 76 D N 0.829 121.194 120.400 -0.059 0.000 2.304 76 D HA 0.061 4.701 4.640 -0.000 0.000 0.247 76 D C 0.784 177.047 176.300 -0.061 0.000 1.089 76 D CA -0.202 53.758 54.000 -0.067 0.000 0.910 76 D CB 1.166 41.907 40.800 -0.099 0.000 1.199 76 D HN -0.022 nan 8.370 nan 0.000 0.426 77 E N 0.367 120.536 120.200 -0.052 0.000 2.031 77 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 77 E C 0.196 176.760 176.600 -0.061 0.000 0.994 77 E CA 0.979 57.353 56.400 -0.043 0.000 0.800 77 E CB 0.185 29.864 29.700 -0.035 0.000 0.752 77 E HN 0.389 nan 8.360 nan 0.000 0.447 78 E N 0.610 120.764 120.200 -0.076 0.000 2.105 78 E HA 0.119 4.469 4.350 -0.000 0.000 0.285 78 E C -0.641 175.865 176.600 -0.157 0.000 1.055 78 E CA -0.253 56.086 56.400 -0.101 0.000 0.843 78 E CB 0.281 29.928 29.700 -0.088 0.000 1.067 78 E HN 0.120 nan 8.360 nan 0.000 0.398 79 R N 2.111 122.501 120.500 -0.183 0.000 2.752 79 R HA 0.369 4.709 4.340 -0.000 0.000 0.277 79 R C -1.160 175.000 176.300 -0.233 0.000 1.024 79 R CA -0.944 54.996 56.100 -0.266 0.000 0.866 79 R CB 0.552 30.737 30.300 -0.191 0.000 1.278 79 R HN 0.440 nan 8.270 nan 0.000 0.473 80 H N -0.377 118.652 119.070 -0.069 0.000 2.505 80 H HA 0.208 4.764 4.556 -0.000 0.000 0.351 80 H C 0.963 176.183 175.328 -0.181 0.000 1.151 80 H CA -0.658 55.319 56.048 -0.119 0.000 1.339 80 H CB 1.905 31.636 29.762 -0.051 0.000 1.483 80 H HN 0.296 nan 8.280 nan 0.000 0.558 81 V N 2.268 122.055 119.914 -0.212 0.000 2.568 81 V HA -0.200 3.920 4.120 -0.000 0.000 0.253 81 V C 2.136 178.177 176.094 -0.088 0.000 1.072 81 V CA 2.342 64.454 62.300 -0.313 0.000 1.084 81 V CB -0.668 30.671 31.823 -0.806 0.000 0.676 81 V HN 1.073 nan 8.190 nan 0.000 0.469 82 G N -0.925 107.869 108.800 -0.010 0.000 2.880 82 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.209 82 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.209 82 G C 0.168 175.115 174.900 0.079 0.000 1.157 82 G CA -0.171 44.990 45.100 0.102 0.000 0.779 82 G HN 0.472 nan 8.290 nan 0.000 0.539 83 D N 1.019 121.460 120.400 0.068 0.000 2.367 83 D HA 0.129 4.769 4.640 -0.000 0.000 0.255 83 D C 1.160 177.544 176.300 0.140 0.000 1.300 83 D CA 0.089 54.158 54.000 0.115 0.000 0.959 83 D CB 1.179 41.999 40.800 0.034 0.000 1.064 83 D HN 0.125 nan 8.370 nan 0.000 0.509 84 L N 1.357 122.704 121.223 0.206 0.000 2.607 84 L HA 0.196 4.536 4.340 -0.000 0.000 0.228 84 L C 1.572 178.559 176.870 0.195 0.000 1.123 84 L CA -0.024 54.949 54.840 0.222 0.000 0.890 84 L CB -0.277 41.996 42.059 0.357 0.000 1.103 84 L HN 0.597 nan 8.230 nan 0.000 0.468 85 G N 0.628 109.525 108.800 0.163 0.000 2.496 85 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.243 85 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.243 85 G C -0.315 174.633 174.900 0.080 0.000 1.176 85 G CA -0.429 44.730 45.100 0.098 0.000 0.940 85 G HN 0.243 nan 8.290 nan 0.000 0.573 86 N N -0.298 118.424 118.700 0.037 0.000 2.381 86 N HA 0.684 5.424 4.740 -0.000 0.000 0.294 86 N C -0.477 174.997 175.510 -0.060 0.000 1.216 86 N CA 0.326 53.383 53.050 0.012 0.000 0.803 86 N CB 2.225 40.712 38.487 -0.000 0.000 1.372 86 N HN 1.433 nan 8.380 nan 0.000 0.500 87 V N -1.782 118.086 119.914 -0.077 0.000 2.709 87 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 87 V C -0.053 176.020 176.094 -0.035 0.000 1.062 87 V CA -0.623 61.585 62.300 -0.153 0.000 0.901 87 V CB 1.352 32.955 31.823 -0.368 0.000 1.003 87 V HN 0.534 nan 8.190 nan 0.000 0.425 88 T N 3.866 118.396 114.554 -0.041 0.000 2.845 88 T HA 0.750 5.100 4.350 -0.000 0.000 0.288 88 T C 0.198 174.917 174.700 0.032 0.000 0.980 88 T CA 0.222 62.320 62.100 -0.003 0.000 1.071 88 T CB 1.430 70.284 68.868 -0.023 0.000 0.941 88 T HN 1.406 nan 8.240 nan 0.000 0.487 89 A N 3.125 125.997 122.820 0.087 0.000 2.287 89 A HA 0.604 4.924 4.320 -0.000 0.000 0.317 89 A C 0.147 177.765 177.584 0.056 0.000 1.220 89 A CA -1.057 51.035 52.037 0.092 0.000 0.835 89 A CB 0.319 19.427 19.000 0.181 0.000 1.180 89 A HN 0.913 nan 8.150 nan 0.000 0.500 90 D N 1.908 122.326 120.400 0.031 0.000 2.369 90 D HA 0.041 4.681 4.640 -0.000 0.000 0.241 90 D C 1.090 177.405 176.300 0.025 0.000 1.271 90 D CA -0.256 53.756 54.000 0.020 0.000 0.942 90 D CB 0.593 41.399 40.800 0.010 0.000 1.129 90 D HN 0.372 nan 8.370 nan 0.000 0.476 91 K N -0.435 119.976 120.400 0.017 0.000 2.144 91 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 91 K C 0.057 176.669 176.600 0.019 0.000 1.047 91 K CA 1.821 58.118 56.287 0.017 0.000 0.927 91 K CB -0.421 32.085 32.500 0.011 0.000 0.716 91 K HN 0.467 nan 8.250 nan 0.000 0.454 92 D N -0.463 119.946 120.400 0.016 0.000 2.894 92 D HA 0.207 4.847 4.640 -0.000 0.000 0.248 92 D C 0.406 176.716 176.300 0.015 0.000 1.291 92 D CA 0.586 54.595 54.000 0.014 0.000 0.840 92 D CB -0.112 40.693 40.800 0.009 0.000 1.044 92 D HN 0.413 nan 8.370 nan 0.000 0.484 93 G N 0.343 109.158 108.800 0.025 0.000 2.320 93 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.291 93 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.291 93 G C 0.492 175.400 174.900 0.014 0.000 0.994 93 G CA 0.321 45.438 45.100 0.028 0.000 0.760 93 G HN 0.374 nan 8.290 nan 0.000 0.514 94 V N 0.745 120.666 119.914 0.012 0.000 2.334 94 V HA 0.656 4.776 4.120 -0.000 0.000 0.267 94 V C 0.784 176.879 176.094 0.001 0.000 1.040 94 V CA -0.450 61.852 62.300 0.003 0.000 0.866 94 V CB 1.017 32.841 31.823 0.002 0.000 1.019 94 V HN 0.779 nan 8.190 nan 0.000 0.468 95 A N 3.811 126.627 122.820 -0.007 0.000 2.362 95 A HA 0.443 4.763 4.320 -0.000 0.000 0.276 95 A C 0.149 177.710 177.584 -0.039 0.000 1.153 95 A CA -0.394 51.630 52.037 -0.021 0.000 0.813 95 A CB 0.109 19.089 19.000 -0.033 0.000 1.081 95 A HN 0.781 nan 8.150 nan 0.000 0.507 96 D N 3.205 123.581 120.400 -0.041 0.000 2.590 96 D HA 0.241 4.881 4.640 -0.000 0.000 0.280 96 D C -0.040 176.225 176.300 -0.059 0.000 1.197 96 D CA -0.012 53.969 54.000 -0.033 0.000 0.967 96 D CB 0.977 41.770 40.800 -0.011 0.000 0.987 96 D HN 0.267 nan 8.370 nan 0.000 0.508 97 V N 1.219 121.065 119.914 -0.114 0.000 2.814 97 V HA 0.019 4.139 4.120 -0.000 0.000 0.307 97 V C 0.777 176.826 176.094 -0.075 0.000 1.089 97 V CA 0.739 62.926 62.300 -0.188 0.000 1.212 97 V CB 1.125 32.740 31.823 -0.347 0.000 0.912 97 V HN 0.405 nan 8.190 nan 0.000 0.497 98 S N 5.088 120.740 115.700 -0.079 0.000 2.550 98 S HA 0.676 5.146 4.470 -0.000 0.000 0.274 98 S C -1.216 173.369 174.600 -0.025 0.000 1.110 98 S CA -0.524 57.676 58.200 0.000 0.000 1.013 98 S CB 0.313 63.514 63.200 0.002 0.000 1.152 98 S HN 0.550 nan 8.310 nan 0.000 0.450 99 I N 2.586 123.161 120.570 0.008 0.000 3.006 99 I HA 0.547 4.717 4.170 -0.000 0.000 0.306 99 I C -0.955 175.193 176.117 0.052 0.000 1.250 99 I CA -0.752 60.558 61.300 0.017 0.000 0.996 99 I CB 2.537 40.550 38.000 0.021 0.000 1.261 99 I HN 0.636 nan 8.210 nan 0.000 0.442 100 E N 2.511 122.744 120.200 0.054 0.000 2.263 100 E HA 0.518 4.868 4.350 -0.000 0.000 0.268 100 E C -1.961 174.684 176.600 0.076 0.000 0.884 100 E CA -0.389 56.051 56.400 0.067 0.000 0.766 100 E CB 1.987 31.712 29.700 0.042 0.000 1.196 100 E HN 0.516 nan 8.360 nan 0.000 0.416 101 D N 1.380 121.841 120.400 0.102 0.000 2.581 101 D HA 0.497 5.137 4.640 -0.000 0.000 0.232 101 D C -1.290 175.074 176.300 0.107 0.000 1.143 101 D CA -0.526 53.536 54.000 0.104 0.000 0.881 101 D CB 1.851 42.731 40.800 0.134 0.000 1.500 101 D HN 0.268 nan 8.370 nan 0.000 0.458 102 S N 0.661 116.417 115.700 0.094 0.000 2.694 102 S HA 0.397 4.867 4.470 -0.000 0.000 0.232 102 S C -0.232 174.426 174.600 0.098 0.000 1.017 102 S CA -0.460 57.795 58.200 0.092 0.000 1.139 102 S CB 0.156 63.397 63.200 0.068 0.000 1.247 102 S HN 0.216 nan 8.310 nan 0.000 0.452 103 V N 0.758 120.743 119.914 0.118 0.000 3.177 103 V HA 0.348 4.468 4.120 -0.000 0.000 0.220 103 V C 0.836 177.039 176.094 0.181 0.000 1.395 103 V CA 0.242 62.621 62.300 0.131 0.000 1.317 103 V CB 0.014 31.872 31.823 0.058 0.000 1.148 103 V HN 0.781 nan 8.190 nan 0.000 0.499 104 I N -0.205 120.464 120.570 0.164 0.000 2.836 104 I HA 0.544 4.714 4.170 -0.000 0.000 0.285 104 I C 0.092 176.340 176.117 0.218 0.000 1.174 104 I CA 0.683 62.112 61.300 0.214 0.000 1.405 104 I CB 0.936 39.080 38.000 0.239 0.000 1.385 104 I HN 0.211 nan 8.210 nan 0.000 0.594 105 S N 3.532 119.365 115.700 0.222 0.000 2.607 105 S HA 0.565 5.035 4.470 -0.000 0.000 0.273 105 S C -0.068 174.600 174.600 0.114 0.000 1.148 105 S CA -0.910 57.389 58.200 0.165 0.000 0.833 105 S CB 1.683 64.972 63.200 0.147 0.000 1.130 105 S HN 0.723 nan 8.310 nan 0.000 0.470 106 L N 1.881 123.153 121.223 0.083 0.000 2.700 106 L HA 0.425 4.765 4.340 -0.000 0.000 0.234 106 L C 0.067 176.953 176.870 0.026 0.000 1.156 106 L CA 0.044 54.902 54.840 0.029 0.000 0.946 106 L CB 0.247 42.334 42.059 0.048 0.000 1.216 106 L HN 0.437 nan 8.230 nan 0.000 0.493 107 S N -1.699 114.028 115.700 0.045 0.000 2.727 107 S HA 0.770 5.240 4.470 -0.000 0.000 0.278 107 S C 0.107 174.731 174.600 0.040 0.000 1.186 107 S CA -0.078 58.142 58.200 0.033 0.000 0.836 107 S CB 1.589 64.805 63.200 0.028 0.000 1.186 107 S HN 0.362 nan 8.310 nan 0.000 0.499 108 G N 1.286 110.098 108.800 0.020 0.000 2.552 108 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.265 108 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.265 108 G C -0.461 174.454 174.900 0.025 0.000 1.234 108 G CA 0.797 45.897 45.100 0.000 0.000 0.944 108 G HN 0.759 nan 8.290 nan 0.000 0.568 109 D N -0.176 120.215 120.400 -0.014 0.000 2.349 109 D HA 0.280 4.920 4.640 -0.000 0.000 0.214 109 D C 1.241 177.740 176.300 0.331 0.000 1.063 109 D CA 0.600 54.649 54.000 0.083 0.000 0.847 109 D CB 0.111 40.921 40.800 0.017 0.000 0.933 109 D HN 0.619 nan 8.370 nan 0.000 0.513 110 H N -0.850 118.327 119.070 0.177 0.000 2.662 110 H HA 0.243 4.799 4.556 -0.000 0.000 0.268 110 H C 0.104 175.620 175.328 0.313 0.000 1.152 110 H CA -0.445 55.777 56.048 0.289 0.000 1.072 110 H CB 0.764 30.599 29.762 0.122 0.000 1.660 110 H HN -0.085 nan 8.280 nan 0.000 0.584 111 S N 2.011 117.877 115.700 0.275 0.000 2.506 111 S HA 0.011 4.480 4.470 -0.000 0.000 0.291 111 S C 1.560 176.165 174.600 0.008 0.000 1.230 111 S CA -0.505 57.762 58.200 0.113 0.000 1.107 111 S CB -0.229 62.996 63.200 0.041 0.000 0.942 111 S HN 0.514 nan 8.310 nan 0.000 0.502 112 I N 4.016 124.570 120.570 -0.028 0.000 3.334 112 I HA 0.179 4.349 4.170 -0.000 0.000 0.282 112 I C 0.474 176.422 176.117 -0.280 0.000 1.313 112 I CA 0.052 61.227 61.300 -0.209 0.000 1.396 112 I CB -0.391 37.519 38.000 -0.151 0.000 1.054 112 I HN 0.498 nan 8.210 nan 0.000 0.495 113 I N 3.606 124.051 120.570 -0.208 0.000 2.752 113 I HA 0.027 4.197 4.170 -0.000 0.000 0.289 113 I C 1.448 177.462 176.117 -0.173 0.000 1.197 113 I CA 1.272 62.458 61.300 -0.189 0.000 1.432 113 I CB -0.023 37.904 38.000 -0.121 0.000 1.359 113 I HN 0.559 nan 8.210 nan 0.000 0.571 114 G N 5.159 113.866 108.800 -0.156 0.000 2.182 114 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 114 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 114 G C 0.186 175.008 174.900 -0.131 0.000 1.042 114 G CA -0.188 44.841 45.100 -0.118 0.000 0.775 114 G HN 0.685 nan 8.290 nan 0.000 0.501 115 R N -1.313 119.082 120.500 -0.174 0.000 3.018 115 R HA 0.740 5.080 4.340 -0.000 0.000 0.243 115 R C -0.645 175.586 176.300 -0.116 0.000 1.315 115 R CA -0.644 55.352 56.100 -0.173 0.000 1.039 115 R CB 0.905 31.017 30.300 -0.313 0.000 1.315 115 R HN 0.115 nan 8.270 nan 0.000 0.492 116 T N 1.858 116.366 114.554 -0.075 0.000 2.771 116 T HA 0.312 4.662 4.350 -0.000 0.000 0.281 116 T C -0.828 173.863 174.700 -0.016 0.000 0.982 116 T CA -0.568 61.503 62.100 -0.048 0.000 0.978 116 T CB 0.987 69.827 68.868 -0.046 0.000 0.930 116 T HN 0.160 nan 8.240 nan 0.000 0.447 117 L N 5.354 126.553 121.223 -0.040 0.000 2.312 117 L HA 0.720 5.060 4.340 -0.000 0.000 0.281 117 L C -0.924 175.906 176.870 -0.065 0.000 1.070 117 L CA -0.126 54.680 54.840 -0.057 0.000 0.805 117 L CB 0.838 42.863 42.059 -0.056 0.000 1.174 117 L HN 0.439 nan 8.230 nan 0.000 0.434 118 V N 5.300 125.190 119.914 -0.039 0.000 2.789 118 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 118 V C -0.815 175.313 176.094 0.057 0.000 1.073 118 V CA -0.792 61.490 62.300 -0.030 0.000 0.921 118 V CB 2.072 33.836 31.823 -0.099 0.000 1.009 118 V HN 0.576 nan 8.190 nan 0.000 0.426 119 V N 4.090 124.050 119.914 0.077 0.000 2.555 119 V HA 0.600 4.720 4.120 -0.000 0.000 0.302 119 V C -0.372 175.820 176.094 0.164 0.000 1.038 119 V CA -0.194 62.245 62.300 0.232 0.000 0.887 119 V CB 1.541 33.498 31.823 0.224 0.000 0.991 119 V HN 0.950 nan 8.190 nan 0.000 0.434 120 H N 3.234 122.394 119.070 0.150 0.000 2.570 120 H HA 0.318 4.874 4.556 -0.000 0.000 0.342 120 H C 0.530 175.977 175.328 0.197 0.000 1.245 120 H CA -0.119 56.031 56.048 0.170 0.000 1.318 120 H CB 1.894 31.791 29.762 0.224 0.000 1.694 120 H HN 0.794 nan 8.280 nan 0.000 0.592 121 E N 0.695 121.088 120.200 0.323 0.000 2.072 121 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 121 E C -0.178 176.628 176.600 0.342 0.000 0.985 121 E CA 1.074 57.635 56.400 0.268 0.000 0.801 121 E CB 0.390 30.195 29.700 0.174 0.000 0.750 121 E HN 0.391 nan 8.360 nan 0.000 0.452 122 K N -0.615 119.945 120.400 0.268 0.000 2.316 122 K HA 0.561 4.881 4.320 -0.000 0.000 0.234 122 K C -0.892 175.766 176.600 0.096 0.000 1.054 122 K CA -0.660 55.712 56.287 0.142 0.000 0.879 122 K CB 1.551 34.113 32.500 0.103 0.000 1.252 122 K HN -0.010 nan 8.250 nan 0.000 0.471 123 A N 1.388 124.217 122.820 0.015 0.000 2.409 123 A HA 0.058 4.378 4.320 -0.000 0.000 0.262 123 A C -0.339 177.280 177.584 0.059 0.000 1.113 123 A CA -0.183 51.858 52.037 0.007 0.000 0.790 123 A CB 0.102 19.083 19.000 -0.032 0.000 1.046 123 A HN 0.653 nan 8.150 nan 0.000 0.496 124 D N 1.991 122.442 120.400 0.085 0.000 2.417 124 D HA 0.012 4.652 4.640 -0.000 0.000 0.250 124 D C 0.203 176.573 176.300 0.115 0.000 1.166 124 D CA 0.043 54.141 54.000 0.163 0.000 0.881 124 D CB 0.862 41.803 40.800 0.235 0.000 1.164 124 D HN 0.562 nan 8.370 nan 0.000 0.467 125 D N 4.167 124.641 120.400 0.122 0.000 2.319 125 D HA -0.073 4.567 4.640 -0.000 0.000 0.230 125 D C 1.331 177.656 176.300 0.042 0.000 1.094 125 D CA -0.180 53.862 54.000 0.070 0.000 0.856 125 D CB -0.603 40.235 40.800 0.063 0.000 0.915 125 D HN 0.589 nan 8.370 nan 0.000 0.517 126 L N -1.369 119.870 121.223 0.027 0.000 4.312 126 L HA -0.290 4.050 4.340 -0.000 0.000 0.427 126 L C 1.405 178.189 176.870 -0.144 0.000 1.149 126 L CA 0.486 55.260 54.840 -0.110 0.000 0.978 126 L CB -2.221 39.792 42.059 -0.077 0.000 1.963 126 L HN 0.457 nan 8.230 nan 0.000 0.970 127 G N -0.502 108.280 108.800 -0.030 0.000 2.175 127 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 127 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 127 G C 0.445 175.343 174.900 -0.004 0.000 0.982 127 G CA 0.449 45.544 45.100 -0.010 0.000 0.641 127 G HN 0.500 nan 8.290 nan 0.000 0.527 128 K N 0.549 120.948 120.400 -0.001 0.000 2.681 128 K HA 0.440 4.760 4.320 -0.000 0.000 0.211 128 K C 1.922 178.529 176.600 0.011 0.000 1.075 128 K CA 0.224 56.510 56.287 -0.002 0.000 1.141 128 K CB 0.702 33.196 32.500 -0.010 0.000 0.896 128 K HN 0.251 nan 8.250 nan 0.000 0.470 129 G N 0.335 109.149 108.800 0.024 0.000 2.453 129 G HA2 0.068 4.028 3.960 -0.000 0.000 0.215 129 G HA3 0.068 4.028 3.960 -0.000 0.000 0.215 129 G C 1.069 175.980 174.900 0.019 0.000 1.147 129 G CA 0.572 45.688 45.100 0.026 0.000 0.802 129 G HN 0.460 nan 8.290 nan 0.000 0.535 130 G N -0.123 108.687 108.800 0.017 0.000 2.194 130 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 130 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 130 G C 0.199 175.107 174.900 0.014 0.000 0.987 130 G CA 0.434 45.541 45.100 0.013 0.000 0.635 130 G HN 1.035 nan 8.290 nan 0.000 0.520 131 N N 0.146 118.858 118.700 0.019 0.000 2.402 131 N HA 0.516 5.256 4.740 -0.000 0.000 0.294 131 N C 0.862 176.384 175.510 0.020 0.000 1.203 131 N CA -0.293 52.768 53.050 0.018 0.000 0.838 131 N CB 0.764 39.262 38.487 0.018 0.000 1.306 131 N HN 0.211 nan 8.380 nan 0.000 0.510 132 E N -0.165 120.045 120.200 0.016 0.000 2.070 132 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 132 E C 0.718 177.329 176.600 0.018 0.000 1.004 132 E CA 1.185 57.594 56.400 0.016 0.000 0.805 132 E CB -0.018 29.688 29.700 0.010 0.000 0.744 132 E HN 0.603 nan 8.360 nan 0.000 0.451 133 E N 0.613 120.823 120.200 0.016 0.000 2.160 133 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 133 E C 2.157 178.772 176.600 0.026 0.000 0.991 133 E CA 0.704 57.111 56.400 0.011 0.000 0.810 133 E CB -0.215 29.492 29.700 0.013 0.000 0.742 133 E HN 0.098 nan 8.360 nan 0.000 0.466 134 S N 0.052 115.780 115.700 0.047 0.000 2.399 134 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 134 S C 1.837 176.518 174.600 0.137 0.000 1.022 134 S CA 1.848 60.100 58.200 0.088 0.000 0.983 134 S CB -0.161 63.079 63.200 0.067 0.000 0.803 134 S HN 0.413 nan 8.310 nan 0.000 0.480 135 T N -1.844 112.765 114.554 0.090 0.000 3.144 135 T HA 0.367 4.717 4.350 -0.000 0.000 0.249 135 T C 0.991 175.770 174.700 0.131 0.000 1.089 135 T CA -0.004 62.160 62.100 0.106 0.000 0.989 135 T CB 0.195 69.092 68.868 0.049 0.000 0.992 135 T HN 0.445 nan 8.240 nan 0.000 0.540 136 E N 1.192 121.433 120.200 0.069 0.000 2.476 136 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 136 E C 2.113 178.595 176.600 -0.198 0.000 0.966 136 E CA 0.817 57.219 56.400 0.002 0.000 1.114 136 E CB 0.379 30.049 29.700 -0.050 0.000 1.151 136 E HN 0.520 nan 8.360 nan 0.000 0.487 137 T N -2.852 111.557 114.554 -0.242 0.000 3.015 137 T HA 0.269 4.619 4.350 -0.000 0.000 0.250 137 T C 1.542 176.047 174.700 -0.326 0.000 1.057 137 T CA 0.615 62.508 62.100 -0.345 0.000 1.066 137 T CB 0.852 69.628 68.868 -0.153 0.000 0.959 137 T HN 0.359 nan 8.240 nan 0.000 0.488 138 G N 2.250 110.980 108.800 -0.116 0.000 2.141 138 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 138 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 138 G C 0.399 175.368 174.900 0.114 0.000 0.982 138 G CA 0.069 45.278 45.100 0.182 0.000 0.662 138 G HN 0.580 nan 8.290 nan 0.000 0.527 139 N N -1.878 116.855 118.700 0.056 0.000 2.741 139 N HA -0.289 4.451 4.740 -0.000 0.000 0.250 139 N C 1.592 177.151 175.510 0.081 0.000 1.115 139 N CA 1.439 54.526 53.050 0.062 0.000 0.724 139 N CB -1.290 37.233 38.487 0.061 0.000 1.090 139 N HN 1.545 nan 8.380 nan 0.000 0.558 140 A N 0.169 123.035 122.820 0.077 0.000 2.067 140 A HA 0.344 4.664 4.320 -0.000 0.000 0.219 140 A C 1.556 179.271 177.584 0.218 0.000 1.158 140 A CA 2.133 54.221 52.037 0.085 0.000 0.661 140 A CB -0.291 18.623 19.000 -0.143 0.000 0.801 140 A HN 1.228 nan 8.150 nan 0.000 0.452 141 G N -1.138 107.799 108.800 0.228 0.000 2.632 141 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.224 141 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.224 141 G C 0.101 175.194 174.900 0.321 0.000 1.341 141 G CA -0.276 44.964 45.100 0.234 0.000 0.880 141 G HN 1.142 nan 8.290 nan 0.000 0.566 142 S N 0.220 116.027 115.700 0.179 0.000 2.566 142 S HA 0.371 4.841 4.470 -0.000 0.000 0.280 142 S C 0.779 175.364 174.600 -0.026 0.000 1.343 142 S CA 0.255 58.503 58.200 0.079 0.000 1.036 142 S CB 0.528 63.756 63.200 0.047 0.000 0.866 142 S HN 0.706 nan 8.310 nan 0.000 0.526 143 R N 1.154 121.555 120.500 -0.164 0.000 2.254 143 R HA 0.328 4.668 4.340 -0.000 0.000 0.318 143 R C 0.490 176.699 176.300 -0.152 0.000 1.031 143 R CA -0.360 55.546 56.100 -0.325 0.000 0.905 143 R CB 0.406 30.501 30.300 -0.342 0.000 1.050 143 R HN 0.591 nan 8.270 nan 0.000 0.456 144 L N 1.285 122.437 121.223 -0.118 0.000 2.408 144 L HA 0.341 4.681 4.340 -0.000 0.000 0.215 144 L C 0.616 177.446 176.870 -0.066 0.000 1.081 144 L CA 0.229 55.028 54.840 -0.068 0.000 0.840 144 L CB 0.312 42.339 42.059 -0.054 0.000 1.002 144 L HN 0.684 nan 8.230 nan 0.000 0.468 145 A N -0.796 121.979 122.820 -0.074 0.000 2.608 145 A HA 0.617 4.937 4.320 -0.000 0.000 0.292 145 A C -1.104 176.441 177.584 -0.065 0.000 1.066 145 A CA -0.506 51.497 52.037 -0.056 0.000 0.676 145 A CB 1.087 20.067 19.000 -0.032 0.000 1.277 145 A HN 0.214 nan 8.150 nan 0.000 0.413 146 c N -1.196 117.369 118.600 -0.059 0.000 3.293 146 c HA 1.064 5.634 4.570 -0.000 0.000 0.362 146 c C 0.079 174.143 174.090 -0.042 0.000 1.539 146 c CA -0.239 56.051 56.329 -0.064 0.000 1.201 146 c CB 1.145 43.589 42.510 -0.111 0.000 1.770 146 c HN 2.667 nan 8.230 nan 0.000 0.440 147 G N -0.277 108.498 108.800 -0.042 0.000 2.633 147 G HA2 0.559 4.519 3.960 -0.000 0.000 0.299 147 G HA3 0.559 4.519 3.960 -0.000 0.000 0.299 147 G C -1.617 173.258 174.900 -0.042 0.000 1.501 147 G CA -0.370 44.710 45.100 -0.032 0.000 0.887 147 G HN 1.324 nan 8.290 nan 0.000 0.561 148 V N 2.529 122.416 119.914 -0.045 0.000 2.508 148 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 148 V C 0.875 176.921 176.094 -0.080 0.000 1.041 148 V CA -0.136 62.127 62.300 -0.061 0.000 1.016 148 V CB 0.976 32.769 31.823 -0.050 0.000 0.984 148 V HN 0.560 nan 8.190 nan 0.000 0.478 149 I N 5.038 125.532 120.570 -0.127 0.000 2.494 149 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 149 I C 1.011 177.032 176.117 -0.160 0.000 1.106 149 I CA 0.787 61.972 61.300 -0.192 0.000 1.369 149 I CB 0.335 38.127 38.000 -0.347 0.000 1.410 149 I HN 0.740 nan 8.210 nan 0.000 0.523 150 G N 6.560 115.288 108.800 -0.119 0.000 2.481 150 G HA2 0.672 4.632 3.960 -0.000 0.000 0.315 150 G HA3 0.672 4.632 3.960 -0.000 0.000 0.315 150 G C -0.400 174.456 174.900 -0.074 0.000 1.231 150 G CA -0.840 44.208 45.100 -0.087 0.000 0.968 150 G HN 0.445 nan 8.290 nan 0.000 0.482 151 I N 0.703 121.239 120.570 -0.056 0.000 2.813 151 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 151 I C 0.902 177.009 176.117 -0.016 0.000 1.196 151 I CA 0.533 61.813 61.300 -0.034 0.000 1.421 151 I CB 0.956 38.942 38.000 -0.023 0.000 1.365 151 I HN 0.630 nan 8.210 nan 0.000 0.591 152 A N 5.052 127.873 122.820 0.001 0.000 2.568 152 A HA 0.772 5.092 4.320 -0.000 0.000 0.291 152 A C -1.049 176.553 177.584 0.031 0.000 1.159 152 A CA -0.470 51.575 52.037 0.014 0.000 0.679 152 A CB 2.195 21.204 19.000 0.015 0.000 1.285 152 A HN 0.674 nan 8.150 nan 0.000 0.428 153 Q N 0.000 119.823 119.800 0.038 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 153 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481