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 1p1v_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADHLGXXX XXXXXXTGNA 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 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.070 52.037 0.056 0.000 0.836 1 A CB 0.000 19.034 19.000 0.056 0.000 0.831 2 T N 1.178 115.774 114.554 0.070 0.000 2.929 2 T HA 0.743 5.092 4.350 -0.001 0.000 0.284 2 T C -0.166 174.596 174.700 0.103 0.000 1.014 2 T CA -0.621 61.520 62.100 0.068 0.000 1.051 2 T CB 1.657 70.554 68.868 0.048 0.000 1.028 2 T HN 0.602 nan 8.240 nan 0.000 0.485 3 K N 0.161 120.619 120.400 0.097 0.000 2.426 3 K HA 0.799 5.119 4.320 -0.001 0.000 0.251 3 K C -0.980 175.676 176.600 0.094 0.000 0.941 3 K CA -0.942 55.423 56.287 0.129 0.000 0.808 3 K CB 2.542 35.124 32.500 0.136 0.000 1.265 3 K HN 0.776 nan 8.250 nan 0.000 0.432 4 A N 1.022 123.922 122.820 0.134 0.000 2.569 4 A HA 0.857 5.176 4.320 -0.001 0.000 0.290 4 A C -1.678 176.023 177.584 0.194 0.000 1.136 4 A CA -0.726 51.374 52.037 0.105 0.000 0.710 4 A CB 2.037 21.022 19.000 -0.026 0.000 1.303 4 A HN 0.403 nan 8.150 nan 0.000 0.413 5 V N -0.993 119.012 119.914 0.151 0.000 3.120 5 V HA 0.673 4.793 4.120 -0.001 0.000 0.303 5 V C -1.574 174.593 176.094 0.122 0.000 1.238 5 V CA -0.259 62.107 62.300 0.110 0.000 1.008 5 V CB 1.837 33.662 31.823 0.002 0.000 1.064 5 V HN 1.764 nan 8.190 nan 0.000 0.434 6 C N 5.095 124.457 119.300 0.102 0.000 2.551 6 C HA 0.757 5.216 4.460 -0.001 0.000 0.332 6 C C -0.836 174.169 174.990 0.026 0.000 1.139 6 C CA -0.350 58.720 59.018 0.088 0.000 1.328 6 C CB 0.837 28.691 27.740 0.190 0.000 1.903 6 C HN 0.820 nan 8.230 nan 0.000 0.459 7 V N 7.238 127.158 119.914 0.010 0.000 2.364 7 V HA 0.372 4.492 4.120 -0.001 0.000 0.272 7 V C -0.137 175.955 176.094 -0.002 0.000 1.036 7 V CA -0.170 62.127 62.300 -0.005 0.000 0.880 7 V CB 0.978 32.795 31.823 -0.010 0.000 0.991 7 V HN 0.693 nan 8.190 nan 0.000 0.460 8 L N 6.856 128.077 121.223 -0.004 0.000 2.276 8 L HA 0.549 4.889 4.340 -0.001 0.000 0.286 8 L C 0.235 177.093 176.870 -0.020 0.000 1.061 8 L CA 0.443 55.279 54.840 -0.006 0.000 0.807 8 L CB 0.801 42.865 42.059 0.008 0.000 1.177 8 L HN 0.568 nan 8.230 nan 0.000 0.429 9 K N 1.447 121.832 120.400 -0.025 0.000 2.512 9 K HA 0.906 5.226 4.320 -0.001 0.000 0.263 9 K C -0.334 176.245 176.600 -0.035 0.000 0.966 9 K CA -0.921 55.348 56.287 -0.029 0.000 0.851 9 K CB 2.632 35.118 32.500 -0.023 0.000 1.395 9 K HN 0.674 nan 8.250 nan 0.000 0.440 10 G N -0.281 108.498 108.800 -0.035 0.000 2.664 10 G HA2 0.132 4.092 3.960 -0.001 0.000 0.303 10 G HA3 0.132 4.092 3.960 -0.001 0.000 0.303 10 G C -0.936 173.947 174.900 -0.029 0.000 1.243 10 G CA -0.412 44.666 45.100 -0.037 0.000 0.826 10 G HN 0.513 nan 8.290 nan 0.000 0.498 11 D N -0.012 120.372 120.400 -0.027 0.000 2.339 11 D HA 0.232 4.871 4.640 -0.001 0.000 0.217 11 D C 1.160 177.449 176.300 -0.018 0.000 1.050 11 D CA 0.806 54.794 54.000 -0.020 0.000 0.856 11 D CB 1.149 41.939 40.800 -0.016 0.000 0.922 11 D HN 0.442 nan 8.370 nan 0.000 0.518 12 G N 1.077 109.863 108.800 -0.022 0.000 3.217 12 G HA2 0.319 4.279 3.960 -0.001 0.000 0.213 12 G HA3 0.319 4.279 3.960 -0.001 0.000 0.213 12 G C -1.804 173.081 174.900 -0.025 0.000 1.294 12 G CA -0.530 44.558 45.100 -0.021 0.000 0.987 12 G HN -0.159 nan 8.290 nan 0.000 0.584 13 P HA 0.152 nan 4.420 nan 0.000 0.249 13 P C 0.109 177.384 177.300 -0.042 0.000 1.229 13 P CA 0.085 63.166 63.100 -0.030 0.000 0.788 13 P CB 0.353 32.038 31.700 -0.026 0.000 1.072 14 V N 2.558 122.440 119.914 -0.053 0.000 2.530 14 V HA 0.199 4.319 4.120 -0.001 0.000 0.282 14 V C 0.431 176.490 176.094 -0.058 0.000 1.048 14 V CA 0.178 62.435 62.300 -0.071 0.000 0.997 14 V CB 0.464 32.230 31.823 -0.095 0.000 0.987 14 V HN 0.315 nan 8.190 nan 0.000 0.477 15 Q N 3.640 123.405 119.800 -0.058 0.000 2.527 15 Q HA 0.804 5.143 4.340 -0.001 0.000 0.280 15 Q C -0.621 175.351 176.000 -0.047 0.000 0.977 15 Q CA -0.740 55.036 55.803 -0.045 0.000 0.837 15 Q CB 2.483 31.200 28.738 -0.036 0.000 1.454 15 Q HN 0.875 nan 8.270 nan 0.000 0.387 16 G N 0.669 109.446 108.800 -0.038 0.000 2.430 16 G HA2 0.552 4.511 3.960 -0.001 0.000 0.300 16 G HA3 0.552 4.511 3.960 -0.001 0.000 0.300 16 G C -1.866 173.009 174.900 -0.040 0.000 1.330 16 G CA -0.827 44.247 45.100 -0.043 0.000 0.813 16 G HN 0.579 nan 8.290 nan 0.000 0.487 17 I N 0.604 121.138 120.570 -0.060 0.000 2.533 17 I HA 0.475 4.644 4.170 -0.001 0.000 0.290 17 I C -0.922 175.109 176.117 -0.143 0.000 1.056 17 I CA -0.841 60.410 61.300 -0.081 0.000 1.057 17 I CB 2.150 40.101 38.000 -0.081 0.000 1.240 17 I HN 0.180 nan 8.210 nan 0.000 0.423 18 I N 5.442 125.909 120.570 -0.172 0.000 2.498 18 I HA 0.379 4.548 4.170 -0.001 0.000 0.290 18 I C -0.578 175.213 176.117 -0.543 0.000 1.032 18 I CA -0.627 60.465 61.300 -0.346 0.000 1.073 18 I CB 1.828 39.697 38.000 -0.218 0.000 1.251 18 I HN 0.551 nan 8.210 nan 0.000 0.426 19 N N 5.865 124.010 118.700 -0.926 0.000 2.456 19 N HA 0.597 5.337 4.740 -0.001 0.000 0.296 19 N C -1.296 173.504 175.510 -1.183 0.000 1.102 19 N CA -0.302 52.102 53.050 -1.077 0.000 0.924 19 N CB 2.245 39.674 38.487 -1.764 0.000 1.186 19 N HN 0.232 nan 8.380 nan 0.000 0.492 20 F N 0.143 119.845 119.950 -0.412 0.000 2.540 20 F HA 0.360 4.887 4.527 0.001 0.000 0.317 20 F C 0.413 176.290 175.800 0.127 0.000 1.104 20 F CA -0.719 57.240 58.000 -0.068 0.000 0.913 20 F CB 2.128 41.115 39.000 -0.021 0.000 1.170 20 F HN 0.273 nan 8.300 nan 0.000 0.450 21 E N 2.617 123.118 120.200 0.503 0.000 2.263 21 E HA 0.228 4.578 4.350 -0.001 0.000 0.268 21 E C -1.711 175.049 176.600 0.266 0.000 0.884 21 E CA -0.664 55.972 56.400 0.394 0.000 0.766 21 E CB 1.964 31.932 29.700 0.446 0.000 1.196 21 E HN 0.759 nan 8.360 nan 0.000 0.416 22 Q N 4.997 124.909 119.800 0.185 0.000 2.454 22 Q HA 0.147 4.486 4.340 -0.001 0.000 0.255 22 Q C 0.777 176.834 176.000 0.094 0.000 1.034 22 Q CA -0.404 55.478 55.803 0.131 0.000 0.736 22 Q CB 0.869 29.675 28.738 0.113 0.000 1.210 22 Q HN 0.521 nan 8.270 nan 0.000 0.500 23 K N 3.095 123.543 120.400 0.079 0.000 2.211 23 K HA -0.106 4.213 4.320 -0.001 0.000 0.203 23 K C -0.098 176.529 176.600 0.044 0.000 1.050 23 K CA 1.104 57.425 56.287 0.056 0.000 0.945 23 K CB 0.378 32.902 32.500 0.041 0.000 0.732 23 K HN 0.628 nan 8.250 nan 0.000 0.451 24 E N 0.265 120.491 120.200 0.044 0.000 2.340 24 E HA 0.191 4.540 4.350 -0.001 0.000 0.273 24 E C -1.381 175.239 176.600 0.033 0.000 0.891 24 E CA -0.665 55.755 56.400 0.033 0.000 0.757 24 E CB 1.873 31.589 29.700 0.027 0.000 1.231 24 E HN -0.005 nan 8.360 nan 0.000 0.439 25 S N 2.708 118.422 115.700 0.023 0.000 2.737 25 S HA -0.025 4.444 4.470 -0.001 0.000 0.315 25 S C -0.013 174.595 174.600 0.014 0.000 1.236 25 S CA 1.271 59.481 58.200 0.017 0.000 1.093 25 S CB -0.863 62.342 63.200 0.009 0.000 0.832 25 S HN 0.775 nan 8.310 nan 0.000 0.507 26 N N 0.714 119.423 118.700 0.015 0.000 2.828 26 N HA -0.152 4.588 4.740 -0.001 0.000 0.248 26 N C 0.278 175.803 175.510 0.026 0.000 1.044 26 N CA 0.878 53.934 53.050 0.008 0.000 0.851 26 N CB -1.380 37.099 38.487 -0.015 0.000 1.136 26 N HN 0.678 nan 8.380 nan 0.000 0.572 27 G N 0.009 108.832 108.800 0.037 0.000 2.621 27 G HA2 0.499 4.458 3.960 -0.001 0.000 0.271 27 G HA3 0.499 4.458 3.960 -0.001 0.000 0.271 27 G C -2.417 172.522 174.900 0.065 0.000 1.236 27 G CA -0.813 44.314 45.100 0.045 0.000 0.958 27 G HN -0.064 nan 8.290 nan 0.000 0.512 28 P HA 0.220 nan 4.420 nan 0.000 0.268 28 P C -0.461 176.907 177.300 0.113 0.000 1.205 28 P CA -0.311 62.840 63.100 0.085 0.000 0.771 28 P CB 1.101 32.843 31.700 0.070 0.000 0.858 29 V N 4.184 124.186 119.914 0.146 0.000 2.333 29 V HA 0.215 4.334 4.120 -0.001 0.000 0.274 29 V C 0.553 176.788 176.094 0.236 0.000 1.028 29 V CA -0.499 61.924 62.300 0.206 0.000 0.851 29 V CB 0.527 32.493 31.823 0.239 0.000 1.000 29 V HN 0.433 nan 8.190 nan 0.000 0.456 30 K N 3.314 123.871 120.400 0.261 0.000 2.350 30 K HA 0.529 4.849 4.320 -0.001 0.000 0.279 30 K C -0.711 176.142 176.600 0.421 0.000 1.027 30 K CA -0.060 56.407 56.287 0.299 0.000 0.969 30 K CB 1.258 33.892 32.500 0.223 0.000 0.954 30 K HN 0.518 nan 8.250 nan 0.000 0.474 31 V N 4.126 124.245 119.914 0.342 0.000 2.525 31 V HA 0.575 4.695 4.120 -0.001 0.000 0.299 31 V C -1.231 175.000 176.094 0.229 0.000 1.034 31 V CA -0.789 61.576 62.300 0.108 0.000 0.863 31 V CB 0.600 32.459 31.823 0.061 0.000 0.999 31 V HN 0.956 nan 8.190 nan 0.000 0.423 32 W N 3.497 124.691 121.300 -0.177 0.000 3.146 32 W HA 0.933 5.591 4.660 -0.003 0.000 0.319 32 W C -0.172 176.274 176.519 -0.122 0.000 1.258 32 W CA -0.086 57.191 57.345 -0.112 0.000 1.189 32 W CB 1.205 30.624 29.460 -0.068 0.000 1.412 32 W HN 1.040 nan 8.180 nan 0.000 0.567 33 G N 0.410 109.181 108.800 -0.047 0.000 2.368 33 G HA2 0.443 4.402 3.960 -0.001 0.000 0.269 33 G HA3 0.443 4.402 3.960 -0.001 0.000 0.269 33 G C -1.627 173.240 174.900 -0.055 0.000 1.291 33 G CA -0.245 44.779 45.100 -0.126 0.000 0.903 33 G HN 1.099 nan 8.290 nan 0.000 0.483 34 S N -0.927 114.728 115.700 -0.076 0.000 2.548 34 S HA 0.763 5.233 4.470 -0.001 0.000 0.276 34 S C -1.127 173.426 174.600 -0.078 0.000 1.129 34 S CA -0.614 57.547 58.200 -0.064 0.000 0.931 34 S CB 1.032 64.211 63.200 -0.035 0.000 1.068 34 S HN 0.701 nan 8.310 nan 0.000 0.480 35 I N 4.676 125.190 120.570 -0.092 0.000 2.465 35 I HA 0.502 4.672 4.170 -0.001 0.000 0.291 35 I C -0.144 175.919 176.117 -0.091 0.000 1.014 35 I CA -0.721 60.523 61.300 -0.093 0.000 1.093 35 I CB 2.004 39.933 38.000 -0.118 0.000 1.267 35 I HN 0.609 nan 8.210 nan 0.000 0.431 36 K N 3.155 123.508 120.400 -0.078 0.000 2.346 36 K HA 0.786 5.106 4.320 -0.001 0.000 0.238 36 K C 0.573 177.126 176.600 -0.078 0.000 1.039 36 K CA -0.377 55.868 56.287 -0.070 0.000 0.861 36 K CB 1.834 34.306 32.500 -0.047 0.000 1.278 36 K HN 0.708 nan 8.250 nan 0.000 0.460 37 G N 0.166 108.927 108.800 -0.065 0.000 2.148 37 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.254 37 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.254 37 G C -0.211 174.639 174.900 -0.084 0.000 0.981 37 G CA 0.447 45.511 45.100 -0.061 0.000 0.670 37 G HN 0.361 nan 8.290 nan 0.000 0.528 38 L N 1.262 122.409 121.223 -0.126 0.000 2.399 38 L HA 0.555 4.894 4.340 -0.001 0.000 0.266 38 L C 1.551 178.395 176.870 -0.044 0.000 1.114 38 L CA -0.262 54.455 54.840 -0.204 0.000 0.804 38 L CB 0.945 42.742 42.059 -0.436 0.000 1.146 38 L HN 0.337 nan 8.230 nan 0.000 0.451 39 T N -1.601 112.992 114.554 0.065 0.000 2.918 39 T HA 0.093 4.442 4.350 -0.001 0.000 0.302 39 T C 0.033 174.869 174.700 0.227 0.000 1.045 39 T CA -0.770 61.421 62.100 0.152 0.000 1.114 39 T CB 0.864 69.833 68.868 0.168 0.000 0.965 39 T HN 0.644 nan 8.240 nan 0.000 0.540 40 E N 1.028 121.298 120.200 0.116 0.000 2.481 40 E HA 0.379 4.729 4.350 -0.001 0.000 0.263 40 E C 0.784 177.437 176.600 0.088 0.000 0.992 40 E CA 0.777 57.233 56.400 0.093 0.000 0.938 40 E CB -0.470 29.258 29.700 0.047 0.000 0.933 40 E HN 1.155 nan 8.360 nan 0.000 0.453 41 G N 2.061 110.903 108.800 0.070 0.000 2.362 41 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.517 41 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.517 41 G C -1.437 173.439 174.900 -0.039 0.000 1.256 41 G CA -0.571 44.526 45.100 -0.005 0.000 1.027 41 G HN 0.497 nan 8.290 nan 0.000 0.491 42 L N 1.660 122.799 121.223 -0.140 0.000 2.371 42 L HA 0.606 4.945 4.340 -0.001 0.000 0.272 42 L C 0.393 177.039 176.870 -0.374 0.000 1.124 42 L CA -0.153 54.611 54.840 -0.126 0.000 0.816 42 L CB 1.088 43.115 42.059 -0.054 0.000 1.129 42 L HN 0.604 nan 8.230 nan 0.000 0.448 43 H N 1.823 120.900 119.070 0.012 0.000 2.689 43 H HA 0.332 4.886 4.556 -0.002 0.000 0.346 43 H C 0.066 175.424 175.328 0.051 0.000 1.037 43 H CA -0.746 55.319 56.048 0.028 0.000 1.234 43 H CB 1.739 31.509 29.762 0.013 0.000 1.572 43 H HN 0.750 nan 8.280 nan 0.000 0.524 44 G N 1.872 110.748 108.800 0.126 0.000 2.391 44 G HA2 0.117 4.077 3.960 -0.001 0.000 0.234 44 G HA3 0.117 4.077 3.960 -0.001 0.000 0.234 44 G C -0.893 174.069 174.900 0.103 0.000 1.284 44 G CA 0.168 45.278 45.100 0.017 0.000 0.873 44 G HN 0.381 nan 8.290 nan 0.000 0.549 45 F N 2.505 122.370 119.950 -0.141 0.000 2.659 45 F HA 0.478 5.006 4.527 0.002 0.000 0.342 45 F C -0.270 175.608 175.800 0.130 0.000 1.168 45 F CA -1.075 56.926 58.000 0.003 0.000 1.003 45 F CB 1.102 40.141 39.000 0.065 0.000 1.267 45 F HN 0.601 nan 8.300 nan 0.000 0.463 46 H N 3.452 122.526 119.070 0.007 0.000 2.851 46 H HA 0.596 5.152 4.556 0.001 0.000 0.372 46 H C -1.163 174.128 175.328 -0.062 0.000 1.158 46 H CA -1.477 54.541 56.048 -0.051 0.000 1.159 46 H CB 2.456 32.227 29.762 0.015 0.000 1.757 46 H HN 0.224 nan 8.280 nan 0.000 0.546 47 V N 3.613 123.552 119.914 0.041 0.000 2.432 47 V HA 0.068 4.188 4.120 -0.001 0.000 0.271 47 V C 0.334 176.462 176.094 0.057 0.000 1.046 47 V CA -0.299 62.025 62.300 0.039 0.000 0.945 47 V CB 0.175 32.002 31.823 0.006 0.000 0.992 47 V HN 0.716 nan 8.190 nan 0.000 0.471 48 H N 2.816 121.888 119.070 0.003 0.000 2.496 48 H HA 0.230 4.785 4.556 -0.001 0.000 0.342 48 H C 0.868 176.130 175.328 -0.109 0.000 1.170 48 H CA -0.387 55.669 56.048 0.014 0.000 1.274 48 H CB 2.269 32.067 29.762 0.061 0.000 1.538 48 H HN 0.751 nan 8.280 nan 0.000 0.542 49 E N 1.975 122.093 120.200 -0.137 0.000 2.072 49 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 49 E C -0.438 175.820 176.600 -0.569 0.000 0.985 49 E CA 0.918 57.054 56.400 -0.440 0.000 0.801 49 E CB 0.286 29.545 29.700 -0.735 0.000 0.750 49 E HN 0.240 nan 8.360 nan 0.000 0.452 50 F N -0.526 119.437 119.950 0.021 0.000 2.443 50 F HA 0.409 4.935 4.527 -0.001 0.000 0.335 50 F C 1.012 176.795 175.800 -0.029 0.000 1.104 50 F CA -0.789 57.202 58.000 -0.015 0.000 1.013 50 F CB 1.746 40.750 39.000 0.006 0.000 1.136 50 F HN -0.139 nan 8.300 nan 0.000 0.470 51 G N 1.206 110.087 108.800 0.135 0.000 3.574 51 G HA2 0.061 4.020 3.960 -0.001 0.000 0.262 51 G HA3 0.061 4.020 3.960 -0.001 0.000 0.262 51 G C -0.674 174.261 174.900 0.058 0.000 1.231 51 G CA -0.121 45.009 45.100 0.049 0.000 1.608 51 G HN 0.499 nan 8.290 nan 0.000 0.628 52 D N 0.175 120.630 120.400 0.092 0.000 2.441 52 D HA 0.097 4.737 4.640 -0.001 0.000 0.231 52 D C 0.250 176.569 176.300 0.032 0.000 1.073 52 D CA -0.558 53.470 54.000 0.047 0.000 0.850 52 D CB 0.512 41.331 40.800 0.033 0.000 1.062 52 D HN 0.203 nan 8.370 nan 0.000 0.524 53 N N 2.500 121.206 118.700 0.010 0.000 2.251 53 N HA -0.058 4.682 4.740 -0.001 0.000 0.217 53 N C 1.097 176.604 175.510 -0.006 0.000 1.124 53 N CA 0.109 53.159 53.050 -0.000 0.000 0.843 53 N CB 0.525 39.008 38.487 -0.006 0.000 1.024 53 N HN 0.434 nan 8.380 nan 0.000 0.501 54 T N -2.474 112.075 114.554 -0.008 0.000 2.833 54 T HA -0.029 4.320 4.350 -0.001 0.000 0.269 54 T C 1.226 175.919 174.700 -0.011 0.000 1.054 54 T CA 0.933 63.026 62.100 -0.013 0.000 1.135 54 T CB -0.061 68.795 68.868 -0.020 0.000 0.869 54 T HN 0.159 nan 8.240 nan 0.000 0.466 55 A N 0.768 123.583 122.820 -0.008 0.000 2.911 55 A HA 0.733 5.053 4.320 -0.001 0.000 0.304 55 A C 1.264 178.843 177.584 -0.008 0.000 1.144 55 A CA -0.004 52.029 52.037 -0.007 0.000 0.988 55 A CB -0.954 18.044 19.000 -0.004 0.000 1.141 55 A HN 1.108 nan 8.150 nan 0.000 0.552 56 G N -0.613 108.181 108.800 -0.011 0.000 2.578 56 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.275 56 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.275 56 G C 1.053 175.940 174.900 -0.022 0.000 1.271 56 G CA 0.109 45.198 45.100 -0.018 0.000 0.941 56 G HN 0.867 nan 8.290 nan 0.000 0.564 57 c N 0.203 118.779 118.600 -0.041 0.000 2.449 57 c HA 0.120 4.689 4.570 -0.001 0.000 0.283 57 c C 3.076 177.136 174.090 -0.051 0.000 1.453 57 c CA 1.657 57.946 56.329 -0.067 0.000 1.779 57 c CB -1.620 40.821 42.510 -0.114 0.000 1.779 57 c HN 0.813 nan 8.230 nan 0.000 0.546 58 T N 1.337 115.879 114.554 -0.020 0.000 2.915 58 T HA -0.114 4.236 4.350 -0.001 0.000 0.269 58 T C 1.802 176.525 174.700 0.039 0.000 1.071 58 T CA 1.784 63.888 62.100 0.008 0.000 1.132 58 T CB -0.256 68.619 68.868 0.011 0.000 0.878 58 T HN 0.770 nan 8.240 nan 0.000 0.479 59 S N 0.990 116.711 115.700 0.035 0.000 2.650 59 S HA 0.379 4.849 4.470 -0.001 0.000 0.219 59 S C 1.904 176.587 174.600 0.138 0.000 0.960 59 S CA 0.216 58.453 58.200 0.061 0.000 0.925 59 S CB -0.160 63.053 63.200 0.021 0.000 0.775 59 S HN 0.444 nan 8.310 nan 0.000 0.525 60 A N 1.294 124.190 122.820 0.128 0.000 2.235 60 A HA 0.544 4.863 4.320 -0.001 0.000 0.208 60 A C 1.554 179.328 177.584 0.317 0.000 1.172 60 A CA 0.431 52.582 52.037 0.191 0.000 0.786 60 A CB -1.214 17.822 19.000 0.060 0.000 0.804 60 A HN 1.281 nan 8.150 nan 0.000 0.479 61 G N -0.378 108.637 108.800 0.357 0.000 2.645 61 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.246 61 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.246 61 G C -2.439 172.652 174.900 0.317 0.000 1.322 61 G CA -0.148 45.171 45.100 0.365 0.000 0.898 61 G HN 0.491 nan 8.290 nan 0.000 0.573 62 P HA 0.298 nan 4.420 nan 0.000 0.293 62 P C -0.160 177.070 177.300 -0.116 0.000 1.304 62 P CA -0.553 62.568 63.100 0.036 0.000 0.767 62 P CB 0.341 31.986 31.700 -0.091 0.000 1.247 63 H N -0.907 117.867 119.070 -0.493 0.000 3.001 63 H HA -0.012 4.544 4.556 -0.000 0.000 0.334 63 H C 0.026 175.137 175.328 -0.361 0.000 1.034 63 H CA -0.555 55.141 56.048 -0.586 0.000 1.420 63 H CB -0.102 29.360 29.762 -0.501 0.000 1.405 63 H HN 0.279 nan 8.280 nan 0.000 0.593 64 F N 3.922 123.711 119.950 -0.268 0.000 2.538 64 F HA -0.049 4.477 4.527 -0.001 0.000 0.382 64 F C 0.297 175.970 175.800 -0.212 0.000 1.069 64 F CA -0.385 57.473 58.000 -0.236 0.000 1.138 64 F CB -0.171 38.715 39.000 -0.189 0.000 1.068 64 F HN 0.466 nan 8.300 nan 0.000 0.556 65 N N 7.994 126.396 118.700 -0.497 0.000 2.672 65 N HA 0.299 5.038 4.740 -0.001 0.000 0.295 65 N C -2.034 173.225 175.510 -0.419 0.000 1.924 65 N CA -1.598 51.171 53.050 -0.468 0.000 0.851 65 N CB 0.382 38.588 38.487 -0.468 0.000 1.281 65 N HN 0.270 nan 8.380 nan 0.000 0.494 66 P HA -0.050 nan 4.420 nan 0.000 0.228 66 P C 0.512 177.692 177.300 -0.200 0.000 1.151 66 P CA 0.609 63.500 63.100 -0.348 0.000 0.770 66 P CB 0.574 32.030 31.700 -0.407 0.000 0.786 67 L N -0.949 120.149 121.223 -0.208 0.000 2.728 67 L HA 0.216 4.556 4.340 -0.001 0.000 0.238 67 L C 0.619 177.447 176.870 -0.071 0.000 1.143 67 L CA 0.139 54.913 54.840 -0.109 0.000 0.937 67 L CB -0.741 41.253 42.059 -0.108 0.000 1.225 67 L HN -0.212 nan 8.230 nan 0.000 0.507 68 S N 0.297 115.949 115.700 -0.080 0.000 3.550 68 S HA -0.228 4.241 4.470 -0.001 0.000 0.372 68 S C 0.746 175.345 174.600 -0.002 0.000 0.966 68 S CA 0.647 58.821 58.200 -0.043 0.000 1.229 68 S CB -1.326 61.853 63.200 -0.035 0.000 0.917 68 S HN 0.447 nan 8.310 nan 0.000 0.496 69 R N 0.589 121.111 120.500 0.036 0.000 2.700 69 R HA 0.491 4.831 4.340 -0.001 0.000 0.253 69 R C 0.373 176.728 176.300 0.091 0.000 1.091 69 R CA -0.909 55.213 56.100 0.037 0.000 1.104 69 R CB 0.808 31.103 30.300 -0.009 0.000 1.202 69 R HN 0.244 nan 8.270 nan 0.000 0.532 70 K N 0.527 120.908 120.400 -0.031 0.000 2.090 70 K HA 0.121 4.441 4.320 -0.001 0.000 0.250 70 K C -0.197 176.142 176.600 -0.435 0.000 1.004 70 K CA -0.627 55.611 56.287 -0.081 0.000 0.919 70 K CB 0.608 33.076 32.500 -0.053 0.000 1.045 70 K HN 0.451 nan 8.250 nan 0.000 0.471 71 H N -0.602 118.103 119.070 -0.608 0.000 2.871 71 H HA 0.252 4.807 4.556 -0.001 0.000 0.355 71 H C 0.143 175.268 175.328 -0.339 0.000 1.092 71 H CA 1.462 57.065 56.048 -0.740 0.000 1.420 71 H CB 0.564 30.160 29.762 -0.276 0.000 1.400 71 H HN 0.705 nan 8.280 nan 0.000 0.604 72 G N 1.345 109.479 108.800 -1.112 0.000 2.570 72 G HA2 0.474 4.434 3.960 -0.001 0.000 0.310 72 G HA3 0.474 4.434 3.960 -0.001 0.000 0.310 72 G C -0.569 174.003 174.900 -0.546 0.000 1.266 72 G CA -0.413 44.329 45.100 -0.597 0.000 0.825 72 G HN 0.888 nan 8.290 nan 0.000 0.483 73 G N -0.792 107.869 108.800 -0.233 0.000 2.461 73 G HA2 0.614 4.573 3.960 -0.001 0.000 0.329 73 G HA3 0.614 4.573 3.960 -0.001 0.000 0.329 73 G C -1.127 173.731 174.900 -0.071 0.000 1.170 73 G CA -1.030 44.008 45.100 -0.104 0.000 0.935 73 G HN 0.338 nan 8.290 nan 0.000 0.492 74 P HA -0.095 nan 4.420 nan 0.000 0.221 74 P C 1.062 178.363 177.300 0.002 0.000 1.145 74 P CA 1.063 64.170 63.100 0.012 0.000 0.795 74 P CB 0.300 32.038 31.700 0.064 0.000 0.775 75 K N -0.871 119.527 120.400 -0.003 0.000 2.426 75 K HA 0.081 4.400 4.320 -0.001 0.000 0.193 75 K C 0.251 176.837 176.600 -0.024 0.000 1.028 75 K CA 0.236 56.520 56.287 -0.005 0.000 1.047 75 K CB -0.115 32.386 32.500 0.003 0.000 0.821 75 K HN 0.195 nan 8.250 nan 0.000 0.513 76 D N 1.795 122.165 120.400 -0.050 0.000 2.345 76 D HA -0.007 4.632 4.640 -0.001 0.000 0.247 76 D C 1.108 177.370 176.300 -0.063 0.000 1.108 76 D CA 0.104 54.065 54.000 -0.065 0.000 0.894 76 D CB 1.653 42.389 40.800 -0.106 0.000 1.203 76 D HN -0.027 nan 8.370 nan 0.000 0.430 77 E N 1.516 121.686 120.200 -0.051 0.000 2.047 77 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 77 E C 0.246 176.807 176.600 -0.064 0.000 0.987 77 E CA 1.042 57.416 56.400 -0.044 0.000 0.799 77 E CB 0.073 29.755 29.700 -0.031 0.000 0.752 77 E HN 0.434 nan 8.360 nan 0.000 0.449 78 E N 0.901 121.056 120.200 -0.076 0.000 1.865 78 E HA 0.105 4.455 4.350 -0.001 0.000 0.269 78 E C -0.695 175.806 176.600 -0.164 0.000 1.177 78 E CA -0.280 56.062 56.400 -0.097 0.000 0.932 78 E CB -0.116 29.538 29.700 -0.077 0.000 1.066 78 E HN 0.226 nan 8.360 nan 0.000 0.405 79 R N 1.977 122.367 120.500 -0.184 0.000 2.764 79 R HA 0.455 4.795 4.340 -0.001 0.000 0.270 79 R C -0.879 175.298 176.300 -0.205 0.000 1.014 79 R CA -0.974 54.959 56.100 -0.279 0.000 0.904 79 R CB 0.750 30.919 30.300 -0.218 0.000 1.236 79 R HN 0.345 nan 8.270 nan 0.000 0.466 80 H N -0.249 118.736 119.070 -0.141 0.000 2.562 80 H HA 0.126 4.682 4.556 -0.001 0.000 0.352 80 H C 1.066 176.271 175.328 -0.205 0.000 1.125 80 H CA -0.796 55.159 56.048 -0.154 0.000 1.379 80 H CB 1.860 31.587 29.762 -0.058 0.000 1.464 80 H HN 0.277 nan 8.280 nan 0.000 0.563 81 V N 2.458 122.257 119.914 -0.191 0.000 2.453 81 V HA -0.224 3.896 4.120 -0.001 0.000 0.252 81 V C 2.221 178.278 176.094 -0.063 0.000 1.068 81 V CA 2.328 64.479 62.300 -0.249 0.000 1.070 81 V CB -0.660 30.843 31.823 -0.534 0.000 0.664 81 V HN 1.069 nan 8.190 nan 0.000 0.461 82 G N -0.851 107.942 108.800 -0.012 0.000 3.026 82 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.208 82 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.208 82 G C 0.134 175.021 174.900 -0.023 0.000 1.169 82 G CA -0.114 45.004 45.100 0.030 0.000 0.788 82 G HN 0.441 nan 8.290 nan 0.000 0.533 83 D N 0.893 121.284 120.400 -0.016 0.000 2.435 83 D HA 0.206 4.846 4.640 -0.001 0.000 0.230 83 D C 1.024 177.364 176.300 0.066 0.000 1.215 83 D CA -0.010 53.986 54.000 -0.006 0.000 0.947 83 D CB 1.016 41.733 40.800 -0.139 0.000 1.048 83 D HN 0.132 nan 8.370 nan 0.000 0.512 84 L N 1.168 122.484 121.223 0.154 0.000 2.741 84 L HA 0.256 4.595 4.340 -0.001 0.000 0.237 84 L C 1.542 178.582 176.870 0.284 0.000 1.178 84 L CA -0.302 54.657 54.840 0.198 0.000 0.973 84 L CB -0.272 41.890 42.059 0.172 0.000 1.255 84 L HN 0.507 nan 8.230 nan 0.000 0.498 85 G N 0.854 109.808 108.800 0.258 0.000 2.514 85 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.265 85 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.265 85 G C -0.273 174.775 174.900 0.245 0.000 1.150 85 G CA -0.401 44.832 45.100 0.221 0.000 0.959 85 G HN 0.308 nan 8.290 nan 0.000 0.556 86 N N -0.001 118.806 118.700 0.178 0.000 2.265 86 N HA 0.599 5.339 4.740 -0.001 0.000 0.300 86 N C -0.080 175.454 175.510 0.041 0.000 1.148 86 N CA 0.204 53.329 53.050 0.126 0.000 0.772 86 N CB 2.450 40.986 38.487 0.081 0.000 1.434 86 N HN 1.254 nan 8.380 nan 0.000 0.481 87 V N -1.365 118.525 119.914 -0.040 0.000 2.713 87 V HA 0.682 4.802 4.120 -0.001 0.000 0.307 87 V C 0.116 176.203 176.094 -0.012 0.000 1.052 87 V CA -0.314 61.901 62.300 -0.142 0.000 0.967 87 V CB 1.565 33.157 31.823 -0.385 0.000 1.019 87 V HN 0.552 nan 8.190 nan 0.000 0.459 88 T N 3.598 118.141 114.554 -0.019 0.000 2.772 88 T HA 0.725 5.075 4.350 -0.001 0.000 0.288 88 T C 0.110 174.828 174.700 0.031 0.000 0.994 88 T CA 0.151 62.267 62.100 0.027 0.000 0.951 88 T CB 1.029 69.903 68.868 0.009 0.000 0.933 88 T HN 1.312 nan 8.240 nan 0.000 0.447 89 A N 3.695 126.571 122.820 0.094 0.000 2.363 89 A HA 0.580 4.900 4.320 -0.001 0.000 0.270 89 A C 0.491 178.098 177.584 0.038 0.000 1.121 89 A CA -0.804 51.264 52.037 0.052 0.000 0.800 89 A CB 0.217 19.263 19.000 0.075 0.000 1.052 89 A HN 0.859 nan 8.150 nan 0.000 0.493 90 D N 1.110 121.518 120.400 0.014 0.000 2.440 90 D HA 0.107 4.747 4.640 -0.001 0.000 0.269 90 D C 0.919 177.228 176.300 0.014 0.000 1.249 90 D CA -0.185 53.821 54.000 0.011 0.000 1.055 90 D CB 0.335 41.136 40.800 0.002 0.000 1.104 90 D HN 0.528 nan 8.370 nan 0.000 0.561 91 K N -1.131 119.275 120.400 0.011 0.000 2.442 91 K HA -0.059 4.261 4.320 -0.001 0.000 0.198 91 K C 0.146 176.751 176.600 0.008 0.000 1.042 91 K CA 0.880 57.174 56.287 0.011 0.000 0.958 91 K CB -0.148 32.357 32.500 0.008 0.000 0.766 91 K HN 0.254 nan 8.250 nan 0.000 0.474 92 D N 0.594 120.996 120.400 0.004 0.000 2.339 92 D HA 0.058 4.697 4.640 -0.001 0.000 0.217 92 D C 0.909 177.205 176.300 -0.006 0.000 1.050 92 D CA 0.749 54.748 54.000 -0.001 0.000 0.856 92 D CB 0.817 41.614 40.800 -0.004 0.000 0.922 92 D HN 0.493 nan 8.370 nan 0.000 0.518 93 G N 0.623 109.422 108.800 -0.002 0.000 2.141 93 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.242 93 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.242 93 G C 0.259 175.137 174.900 -0.037 0.000 0.982 93 G CA 0.071 45.163 45.100 -0.014 0.000 0.662 93 G HN 0.274 nan 8.290 nan 0.000 0.527 94 V N 0.756 120.653 119.914 -0.028 0.000 2.398 94 V HA 0.766 4.886 4.120 -0.001 0.000 0.286 94 V C 0.575 176.643 176.094 -0.042 0.000 1.026 94 V CA -0.167 62.109 62.300 -0.040 0.000 0.868 94 V CB 1.641 33.447 31.823 -0.029 0.000 0.982 94 V HN 1.136 nan 8.190 nan 0.000 0.443 95 A N 3.536 126.315 122.820 -0.068 0.000 2.322 95 A HA 0.566 4.885 4.320 -0.001 0.000 0.327 95 A C -0.412 177.120 177.584 -0.087 0.000 1.394 95 A CA -0.562 51.427 52.037 -0.080 0.000 0.921 95 A CB 0.002 18.931 19.000 -0.117 0.000 1.153 95 A HN 0.743 nan 8.150 nan 0.000 0.523 96 D N 1.787 122.153 120.400 -0.057 0.000 2.317 96 D HA 0.391 5.031 4.640 -0.001 0.000 0.252 96 D C -0.261 176.008 176.300 -0.052 0.000 1.174 96 D CA 0.408 54.385 54.000 -0.039 0.000 0.866 96 D CB 1.584 42.376 40.800 -0.012 0.000 1.127 96 D HN 0.190 nan 8.370 nan 0.000 0.467 97 V N 1.849 121.729 119.914 -0.056 0.000 2.459 97 V HA 0.548 4.667 4.120 -0.001 0.000 0.295 97 V C 0.136 176.254 176.094 0.040 0.000 1.029 97 V CA -0.491 61.764 62.300 -0.075 0.000 0.874 97 V CB 1.807 33.514 31.823 -0.193 0.000 0.985 97 V HN 0.516 nan 8.190 nan 0.000 0.438 98 S N 5.788 121.516 115.700 0.047 0.000 2.609 98 S HA 0.642 5.112 4.470 -0.001 0.000 0.250 98 S C -0.856 173.794 174.600 0.083 0.000 1.112 98 S CA -0.576 57.686 58.200 0.102 0.000 1.102 98 S CB 0.210 63.450 63.200 0.066 0.000 1.124 98 S HN 0.705 nan 8.310 nan 0.000 0.460 99 I N 0.422 121.067 120.570 0.124 0.000 3.457 99 I HA 0.768 4.938 4.170 -0.001 0.000 0.307 99 I C -0.876 175.322 176.117 0.135 0.000 1.138 99 I CA -1.169 60.200 61.300 0.115 0.000 0.974 99 I CB 2.083 40.163 38.000 0.132 0.000 1.324 99 I HN 0.507 nan 8.210 nan 0.000 0.485 100 E N 0.667 120.938 120.200 0.117 0.000 2.272 100 E HA 0.477 4.827 4.350 -0.001 0.000 0.269 100 E C -2.012 174.660 176.600 0.120 0.000 0.877 100 E CA -0.430 56.041 56.400 0.119 0.000 0.755 100 E CB 2.426 32.175 29.700 0.082 0.000 1.192 100 E HN 0.707 nan 8.360 nan 0.000 0.422 101 D N 1.244 121.725 120.400 0.136 0.000 2.934 101 D HA 0.319 4.959 4.640 -0.001 0.000 0.230 101 D C -0.636 175.734 176.300 0.117 0.000 1.204 101 D CA -0.353 53.722 54.000 0.125 0.000 0.873 101 D CB 2.025 42.914 40.800 0.148 0.000 1.645 101 D HN 0.219 nan 8.370 nan 0.000 0.502 102 S N 1.092 116.850 115.700 0.096 0.000 2.539 102 S HA 0.107 4.576 4.470 -0.001 0.000 0.221 102 S C 1.305 175.976 174.600 0.119 0.000 0.987 102 S CA -0.161 58.097 58.200 0.096 0.000 0.929 102 S CB 0.500 63.743 63.200 0.072 0.000 0.832 102 S HN 0.394 nan 8.310 nan 0.000 0.492 103 V N 2.320 122.301 119.914 0.112 0.000 2.492 103 V HA 0.204 4.324 4.120 -0.001 0.000 0.241 103 V C 1.158 177.349 176.094 0.162 0.000 1.041 103 V CA 0.492 62.865 62.300 0.121 0.000 1.057 103 V CB -0.415 31.414 31.823 0.009 0.000 0.711 103 V HN 0.547 nan 8.190 nan 0.000 0.468 104 I N -0.959 119.685 120.570 0.124 0.000 3.060 104 I HA 0.434 4.604 4.170 -0.001 0.000 0.285 104 I C 0.130 176.348 176.117 0.168 0.000 1.190 104 I CA 0.555 61.944 61.300 0.150 0.000 1.363 104 I CB 0.747 38.820 38.000 0.122 0.000 1.396 104 I HN 0.162 nan 8.210 nan 0.000 0.607 105 S N 2.636 118.424 115.700 0.147 0.000 2.607 105 S HA 0.536 5.006 4.470 -0.001 0.000 0.273 105 S C 0.023 174.642 174.600 0.033 0.000 1.148 105 S CA -0.915 57.346 58.200 0.102 0.000 0.833 105 S CB 1.675 64.938 63.200 0.105 0.000 1.130 105 S HN 0.703 nan 8.310 nan 0.000 0.470 106 L N 1.926 123.160 121.223 0.019 0.000 2.607 106 L HA 0.345 4.684 4.340 -0.001 0.000 0.228 106 L C 0.141 177.006 176.870 -0.009 0.000 1.123 106 L CA 0.080 54.906 54.840 -0.023 0.000 0.890 106 L CB 0.140 42.195 42.059 -0.008 0.000 1.103 106 L HN 0.394 nan 8.230 nan 0.000 0.468 107 S N -1.300 114.406 115.700 0.011 0.000 2.667 107 S HA 0.785 5.254 4.470 -0.001 0.000 0.292 107 S C 0.408 175.020 174.600 0.020 0.000 1.126 107 S CA -0.131 58.074 58.200 0.009 0.000 0.881 107 S CB 2.050 65.252 63.200 0.005 0.000 1.132 107 S HN 0.341 nan 8.310 nan 0.000 0.492 108 G N 2.288 111.096 108.800 0.013 0.000 2.581 108 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.291 108 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.291 108 G C 0.359 175.294 174.900 0.059 0.000 1.277 108 G CA 0.834 45.943 45.100 0.014 0.000 0.959 108 G HN 0.898 nan 8.290 nan 0.000 0.554 109 D N -0.254 120.175 120.400 0.047 0.000 2.219 109 D HA -0.036 4.603 4.640 -0.001 0.000 0.205 109 D C 1.119 177.620 176.300 0.336 0.000 0.970 109 D CA 1.828 55.915 54.000 0.145 0.000 0.851 109 D CB -0.542 40.322 40.800 0.107 0.000 0.943 109 D HN 0.797 nan 8.370 nan 0.000 0.488 113 I N 4.053 124.471 120.570 -0.254 0.000 2.683 113 I HA 0.260 4.429 4.170 -0.001 0.000 0.286 113 I C 1.684 177.691 176.117 -0.182 0.000 1.175 113 I CA 1.974 63.151 61.300 -0.204 0.000 1.429 113 I CB 0.023 37.944 38.000 -0.132 0.000 1.371 113 I HN 0.633 nan 8.210 nan 0.000 0.569 114 G N 6.055 114.765 108.800 -0.149 0.000 2.176 114 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.253 114 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.253 114 G C 0.593 175.415 174.900 -0.129 0.000 0.979 114 G CA -0.088 44.945 45.100 -0.111 0.000 0.641 114 G HN 0.604 nan 8.290 nan 0.000 0.530 115 R N -0.569 119.810 120.500 -0.201 0.000 2.730 115 R HA 0.705 5.044 4.340 -0.001 0.000 0.228 115 R C -0.485 175.742 176.300 -0.122 0.000 1.312 115 R CA -0.293 55.684 56.100 -0.206 0.000 1.093 115 R CB 0.580 30.634 30.300 -0.410 0.000 1.583 115 R HN 0.110 nan 8.270 nan 0.000 0.535 116 T N 1.577 116.089 114.554 -0.070 0.000 2.779 116 T HA 0.305 4.654 4.350 -0.001 0.000 0.280 116 T C -0.916 173.784 174.700 0.001 0.000 0.987 116 T CA -0.592 61.497 62.100 -0.019 0.000 0.966 116 T CB 1.110 69.987 68.868 0.015 0.000 0.933 116 T HN 0.149 nan 8.240 nan 0.000 0.442 117 L N 5.262 126.482 121.223 -0.005 0.000 2.305 117 L HA 0.679 5.019 4.340 -0.001 0.000 0.281 117 L C -0.926 175.940 176.870 -0.007 0.000 1.085 117 L CA -0.078 54.759 54.840 -0.005 0.000 0.813 117 L CB 0.803 42.888 42.059 0.043 0.000 1.157 117 L HN 0.422 nan 8.230 nan 0.000 0.436 118 V N 5.534 125.443 119.914 -0.007 0.000 2.656 118 V HA 0.520 4.640 4.120 -0.001 0.000 0.307 118 V C -0.649 175.437 176.094 -0.013 0.000 1.051 118 V CA -0.797 61.456 62.300 -0.079 0.000 0.893 118 V CB 1.895 33.577 31.823 -0.236 0.000 0.999 118 V HN 0.562 nan 8.190 nan 0.000 0.426 119 V N 4.431 124.320 119.914 -0.042 0.000 2.513 119 V HA 0.607 4.726 4.120 -0.001 0.000 0.299 119 V C -0.564 175.458 176.094 -0.119 0.000 1.035 119 V CA -0.199 62.132 62.300 0.051 0.000 0.889 119 V CB 1.524 33.396 31.823 0.080 0.000 0.988 119 V HN 0.919 nan 8.190 nan 0.000 0.440 120 H N 3.411 122.512 119.070 0.052 0.000 2.595 120 H HA 0.332 4.888 4.556 -0.001 0.000 0.346 120 H C 0.638 176.073 175.328 0.178 0.000 1.181 120 H CA -0.043 56.039 56.048 0.056 0.000 1.242 120 H CB 2.135 31.889 29.762 -0.015 0.000 1.652 120 H HN 0.849 nan 8.280 nan 0.000 0.548 121 E N 1.180 121.545 120.200 0.275 0.000 2.085 121 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 121 E C -0.391 176.319 176.600 0.184 0.000 0.994 121 E CA 1.299 57.838 56.400 0.230 0.000 0.801 121 E CB 0.372 30.155 29.700 0.138 0.000 0.743 121 E HN 0.450 nan 8.360 nan 0.000 0.453 122 K N -1.023 119.423 120.400 0.077 0.000 2.409 122 K HA 0.586 4.906 4.320 -0.001 0.000 0.252 122 K C -0.923 175.609 176.600 -0.113 0.000 1.036 122 K CA -0.637 55.602 56.287 -0.080 0.000 0.871 122 K CB 1.418 33.876 32.500 -0.070 0.000 1.374 122 K HN 0.008 nan 8.250 nan 0.000 0.459 123 A N 1.170 123.908 122.820 -0.136 0.000 2.498 123 A HA 0.018 4.337 4.320 -0.001 0.000 0.239 123 A C -0.218 177.295 177.584 -0.117 0.000 1.068 123 A CA 0.082 52.075 52.037 -0.073 0.000 0.766 123 A CB -0.039 18.978 19.000 0.029 0.000 1.003 123 A HN 0.672 nan 8.150 nan 0.000 0.497 124 D N 0.511 120.908 120.400 -0.005 0.000 2.348 124 D HA 0.073 4.712 4.640 -0.001 0.000 0.253 124 D C 0.648 177.037 176.300 0.148 0.000 1.161 124 D CA 0.364 54.401 54.000 0.063 0.000 0.876 124 D CB 0.222 41.163 40.800 0.234 0.000 1.160 124 D HN 0.638 nan 8.370 nan 0.000 0.459 125 H N 3.687 122.827 119.070 0.116 0.000 2.539 125 H HA 0.162 4.717 4.556 -0.001 0.000 0.267 125 H C 0.747 176.139 175.328 0.107 0.000 0.982 125 H CA -0.247 55.852 56.048 0.086 0.000 1.146 125 H CB 0.152 29.948 29.762 0.056 0.000 1.382 125 H HN 0.345 nan 8.280 nan 0.000 0.577 126 L N 0.061 121.459 121.223 0.292 0.000 3.865 126 L HA -0.268 4.071 4.340 -0.001 0.000 0.408 126 L C 0.950 177.882 176.870 0.103 0.000 1.209 126 L CA 0.502 55.447 54.840 0.176 0.000 0.940 126 L CB -2.342 39.770 42.059 0.087 0.000 1.971 126 L HN 0.677 nan 8.230 nan 0.000 0.899 138 G N 2.354 110.951 108.800 -0.339 0.000 2.179 138 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 138 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 138 G C 0.253 175.069 174.900 -0.141 0.000 0.977 138 G CA 0.438 45.464 45.100 -0.123 0.000 0.641 138 G HN 1.528 nan 8.290 nan 0.000 0.533 139 N N -1.384 117.223 118.700 -0.156 0.000 2.705 139 N HA -0.133 4.607 4.740 -0.001 0.000 0.255 139 N C 1.298 176.671 175.510 -0.227 0.000 1.008 139 N CA 1.396 54.346 53.050 -0.165 0.000 0.742 139 N CB -0.950 37.450 38.487 -0.146 0.000 0.906 139 N HN 1.492 nan 8.380 nan 0.000 0.541 140 A N 0.292 122.992 122.820 -0.200 0.000 2.251 140 A HA 0.522 4.842 4.320 -0.001 0.000 0.209 140 A C 1.626 179.178 177.584 -0.053 0.000 1.187 140 A CA 1.117 53.029 52.037 -0.208 0.000 0.823 140 A CB -0.338 18.428 19.000 -0.389 0.000 0.846 140 A HN 1.123 nan 8.150 nan 0.000 0.486 141 G N -0.120 108.680 108.800 -0.001 0.000 2.598 141 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.244 141 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.244 141 G C 0.357 175.387 174.900 0.217 0.000 1.302 141 G CA 0.097 45.249 45.100 0.087 0.000 0.903 141 G HN 1.664 nan 8.290 nan 0.000 0.575 142 S N -0.455 115.341 115.700 0.161 0.000 2.608 142 S HA 0.559 5.029 4.470 -0.001 0.000 0.261 142 S C 0.475 175.141 174.600 0.110 0.000 1.314 142 S CA 0.144 58.425 58.200 0.135 0.000 0.992 142 S CB 1.062 64.299 63.200 0.062 0.000 0.935 142 S HN 0.797 nan 8.310 nan 0.000 0.564 143 R N 1.194 121.671 120.500 -0.039 0.000 2.248 143 R HA 0.301 4.640 4.340 -0.001 0.000 0.337 143 R C 0.550 176.753 176.300 -0.162 0.000 1.106 143 R CA -0.216 55.720 56.100 -0.272 0.000 0.959 143 R CB 0.042 30.181 30.300 -0.270 0.000 1.075 143 R HN 0.630 nan 8.270 nan 0.000 0.480 144 L N 1.357 122.491 121.223 -0.148 0.000 2.095 144 L HA 0.133 4.472 4.340 -0.001 0.000 0.204 144 L C 0.904 177.722 176.870 -0.087 0.000 1.080 144 L CA 0.742 55.532 54.840 -0.083 0.000 0.759 144 L CB 0.003 42.024 42.059 -0.063 0.000 0.914 144 L HN 0.564 nan 8.230 nan 0.000 0.439 145 A N -1.232 121.525 122.820 -0.105 0.000 2.606 145 A HA 0.635 4.954 4.320 -0.001 0.000 0.293 145 A C -1.124 176.411 177.584 -0.083 0.000 1.082 145 A CA -0.527 51.463 52.037 -0.078 0.000 0.685 145 A CB 1.417 20.382 19.000 -0.059 0.000 1.284 145 A HN 0.282 nan 8.150 nan 0.000 0.408 146 c N -1.056 117.508 118.600 -0.060 0.000 3.321 146 c HA 1.053 5.623 4.570 -0.001 0.000 0.329 146 c C 0.071 174.146 174.090 -0.026 0.000 1.394 146 c CA -0.074 56.224 56.329 -0.052 0.000 1.291 146 c CB 1.208 43.667 42.510 -0.085 0.000 1.606 146 c HN 2.416 nan 8.230 nan 0.000 0.463 147 G N -0.242 108.550 108.800 -0.013 0.000 2.646 147 G HA2 0.620 4.579 3.960 -0.001 0.000 0.291 147 G HA3 0.620 4.579 3.960 -0.001 0.000 0.291 147 G C -1.634 173.262 174.900 -0.006 0.000 1.445 147 G CA -0.503 44.593 45.100 -0.006 0.000 0.814 147 G HN 1.307 nan 8.290 nan 0.000 0.495 148 V N 1.188 121.096 119.914 -0.011 0.000 2.555 148 V HA 0.258 4.378 4.120 -0.001 0.000 0.286 148 V C 0.593 176.669 176.094 -0.029 0.000 1.044 148 V CA -0.221 62.064 62.300 -0.024 0.000 1.026 148 V CB 1.103 32.913 31.823 -0.022 0.000 0.981 148 V HN 0.514 nan 8.190 nan 0.000 0.480 149 I N 4.579 125.109 120.570 -0.067 0.000 2.379 149 I HA 0.389 4.559 4.170 -0.001 0.000 0.290 149 I C 1.005 177.065 176.117 -0.094 0.000 1.063 149 I CA 0.545 61.787 61.300 -0.096 0.000 1.351 149 I CB 0.615 38.464 38.000 -0.251 0.000 1.410 149 I HN 0.740 nan 8.210 nan 0.000 0.505 150 G N 6.657 115.428 108.800 -0.047 0.000 2.417 150 G HA2 0.654 4.614 3.960 -0.001 0.000 0.334 150 G HA3 0.654 4.614 3.960 -0.001 0.000 0.334 150 G C -0.358 174.525 174.900 -0.028 0.000 1.150 150 G CA -0.803 44.276 45.100 -0.036 0.000 0.923 150 G HN 0.490 nan 8.290 nan 0.000 0.485 151 I N 1.087 121.642 120.570 -0.025 0.000 2.648 151 I HA 0.319 4.489 4.170 -0.001 0.000 0.284 151 I C 0.873 176.996 176.117 0.008 0.000 1.153 151 I CA 0.266 61.560 61.300 -0.009 0.000 1.426 151 I CB 0.970 38.964 38.000 -0.010 0.000 1.381 151 I HN 0.492 nan 8.210 nan 0.000 0.571 152 A N 6.195 129.030 122.820 0.024 0.000 2.384 152 A HA 0.498 4.817 4.320 -0.001 0.000 0.312 152 A C -0.434 177.174 177.584 0.041 0.000 1.113 152 A CA -0.615 51.441 52.037 0.032 0.000 0.779 152 A CB 1.548 20.573 19.000 0.041 0.000 1.307 152 A HN 0.728 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.823 119.800 0.039 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481