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 2o1c_1_D DATA FIRST_RESID 7 DATA SEQUENCE KRPVSILVVI YAQDTKRVLM LQRRDDPDFW QSVTGSVEEG ETAPQAAMRE DATA SEQUENCE VKEEVTIDVV AEQLTLIDCQ RTVEFEIFSH LRHRYAPGVT RNTESWFCLA DATA SEQUENCE LPHERQIVFT EHLAYKWLDA PAAAALTKSW SNRQAIEQFV IN 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.493 176.600 -0.179 0.000 0.988 7 K CA 0.000 56.010 56.287 -0.462 0.000 0.838 7 K CB 0.000 32.363 32.500 -0.229 0.000 1.064 8 R N 3.333 123.808 120.500 -0.040 0.000 2.265 8 R HA 0.297 4.637 4.340 -0.000 0.000 0.319 8 R C -2.645 173.806 176.300 0.252 0.000 1.006 8 R CA -1.651 54.508 56.100 0.099 0.000 0.880 8 R CB 0.361 30.683 30.300 0.036 0.000 1.077 8 R HN -0.051 nan 8.270 nan 0.000 0.454 9 P HA 0.102 nan 4.420 nan 0.000 0.246 9 P C -0.730 176.546 177.300 -0.039 0.000 1.686 9 P CA -0.168 62.964 63.100 0.054 0.000 0.867 9 P CB 0.218 31.858 31.700 -0.101 0.000 1.733 10 V N 0.088 120.011 119.914 0.015 0.000 2.577 10 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 10 V C 0.199 176.306 176.094 0.022 0.000 1.042 10 V CA -0.429 61.864 62.300 -0.012 0.000 0.872 10 V CB 1.976 33.800 31.823 0.002 0.000 0.998 10 V HN 0.345 nan 8.190 nan 0.000 0.423 11 S N 4.711 120.424 115.700 0.021 0.000 2.685 11 S HA 0.949 5.419 4.470 -0.000 0.000 0.282 11 S C -0.974 173.707 174.600 0.134 0.000 1.159 11 S CA -0.799 57.449 58.200 0.080 0.000 0.833 11 S CB 2.350 65.615 63.200 0.108 0.000 1.151 11 S HN 0.985 nan 8.310 nan 0.000 0.485 12 I N -1.166 119.507 120.570 0.172 0.000 3.002 12 I HA 0.923 5.093 4.170 -0.000 0.000 0.310 12 I C -1.367 174.903 176.117 0.254 0.000 1.087 12 I CA -1.199 60.257 61.300 0.259 0.000 1.017 12 I CB 1.658 39.807 38.000 0.249 0.000 1.226 12 I HN 0.720 nan 8.210 nan 0.000 0.443 13 L N 4.094 125.515 121.223 0.329 0.000 2.410 13 L HA 0.810 5.150 4.340 -0.000 0.000 0.270 13 L C -1.510 175.495 176.870 0.227 0.000 0.983 13 L CA -0.469 54.498 54.840 0.211 0.000 0.822 13 L CB 2.116 44.260 42.059 0.142 0.000 1.285 13 L HN 0.532 nan 8.230 nan 0.000 0.409 14 V N 5.743 125.733 119.914 0.127 0.000 2.349 14 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 14 V C -0.322 175.809 176.094 0.061 0.000 1.014 14 V CA -0.751 61.623 62.300 0.123 0.000 0.826 14 V CB 1.642 33.510 31.823 0.074 0.000 1.009 14 V HN 0.504 nan 8.190 nan 0.000 0.431 15 V N 6.938 126.885 119.914 0.056 0.000 2.381 15 V HA 0.269 4.389 4.120 -0.000 0.000 0.257 15 V C 0.314 176.527 176.094 0.198 0.000 1.057 15 V CA 0.153 62.499 62.300 0.076 0.000 1.013 15 V CB 0.175 32.014 31.823 0.026 0.000 1.069 15 V HN 0.627 nan 8.190 nan 0.000 0.484 16 I N 7.142 127.800 120.570 0.147 0.000 2.365 16 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 16 I C -0.168 176.144 176.117 0.326 0.000 1.004 16 I CA -0.343 61.055 61.300 0.164 0.000 1.311 16 I CB 0.740 38.780 38.000 0.066 0.000 1.401 16 I HN 0.725 nan 8.210 nan 0.000 0.491 17 Y N 4.288 124.732 120.300 0.241 0.000 2.638 17 Y HA 0.818 5.368 4.550 -0.000 0.000 0.335 17 Y C -1.009 175.049 175.900 0.264 0.000 1.155 17 Y CA -1.593 56.711 58.100 0.341 0.000 1.046 17 Y CB 0.977 39.554 38.460 0.195 0.000 1.303 17 Y HN 0.517 nan 8.280 nan 0.000 0.460 18 A N 1.915 124.889 122.820 0.258 0.000 2.301 18 A HA 0.356 4.676 4.320 -0.000 0.000 0.298 18 A C 0.389 177.997 177.584 0.041 0.000 1.185 18 A CA -0.680 51.322 52.037 -0.059 0.000 0.830 18 A CB 0.881 19.720 19.000 -0.269 0.000 1.112 18 A HN 0.961 nan 8.150 nan 0.000 0.508 19 Q N 0.819 120.563 119.800 -0.093 0.000 2.167 19 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 19 Q C 1.080 177.085 176.000 0.009 0.000 0.970 19 Q CA 1.837 57.629 55.803 -0.019 0.000 0.855 19 Q CB 0.005 28.678 28.738 -0.109 0.000 0.911 19 Q HN 0.978 nan 8.270 nan 0.000 0.438 20 D N -0.433 119.946 120.400 -0.035 0.000 2.110 20 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 20 D C 1.853 178.172 176.300 0.033 0.000 0.975 20 D CA 1.954 55.962 54.000 0.014 0.000 0.839 20 D CB -0.817 40.033 40.800 0.083 0.000 0.996 20 D HN 0.232 nan 8.370 nan 0.000 0.464 21 T N -3.342 111.225 114.554 0.021 0.000 3.065 21 T HA 0.128 4.478 4.350 -0.000 0.000 0.252 21 T C 0.700 175.440 174.700 0.065 0.000 1.099 21 T CA -0.048 62.068 62.100 0.027 0.000 1.063 21 T CB -0.022 68.842 68.868 -0.007 0.000 0.948 21 T HN 0.000 nan 8.240 nan 0.000 0.506 22 K N 0.308 120.776 120.400 0.113 0.000 3.274 22 K HA -0.154 4.166 4.320 -0.000 0.000 0.300 22 K C -0.019 176.687 176.600 0.177 0.000 1.230 22 K CA 0.608 56.992 56.287 0.162 0.000 0.884 22 K CB -2.075 30.472 32.500 0.078 0.000 1.242 22 K HN 0.570 nan 8.250 nan 0.000 0.467 23 R N 0.553 121.177 120.500 0.207 0.000 2.539 23 R HA 0.382 4.722 4.340 -0.000 0.000 0.275 23 R C 0.312 176.903 176.300 0.486 0.000 1.077 23 R CA -0.424 55.848 56.100 0.287 0.000 1.097 23 R CB 0.894 31.372 30.300 0.297 0.000 1.018 23 R HN -0.117 nan 8.270 nan 0.000 0.483 24 V N 3.947 124.090 119.914 0.382 0.000 2.435 24 V HA 0.162 4.282 4.120 -0.000 0.000 0.290 24 V C -0.165 176.003 176.094 0.124 0.000 1.030 24 V CA -0.946 61.539 62.300 0.309 0.000 0.881 24 V CB 1.527 33.432 31.823 0.137 0.000 0.983 24 V HN 0.494 nan 8.190 nan 0.000 0.445 25 L N 6.500 127.634 121.223 -0.148 0.000 2.456 25 L HA 0.371 4.711 4.340 -0.000 0.000 0.277 25 L C -0.173 176.544 176.870 -0.255 0.000 1.124 25 L CA 0.754 55.219 54.840 -0.625 0.000 0.880 25 L CB 0.124 41.683 42.059 -0.833 0.000 1.192 25 L HN 0.522 nan 8.230 nan 0.000 0.463 26 M N 6.809 126.320 119.600 -0.149 0.000 2.364 26 M HA 0.460 4.940 4.480 -0.000 0.000 0.334 26 M C -0.859 175.518 176.300 0.130 0.000 1.107 26 M CA -0.440 54.896 55.300 0.061 0.000 0.988 26 M CB 1.579 34.284 32.600 0.174 0.000 1.673 26 M HN 0.423 nan 8.290 nan 0.000 0.441 27 L N 1.903 123.089 121.223 -0.062 0.000 2.341 27 L HA 0.496 4.835 4.340 -0.000 0.000 0.278 27 L C 0.053 176.591 176.870 -0.554 0.000 1.005 27 L CA -0.595 53.971 54.840 -0.457 0.000 0.818 27 L CB 1.929 43.365 42.059 -1.037 0.000 1.259 27 L HN 0.649 nan 8.230 nan 0.000 0.418 28 Q N 3.745 123.014 119.800 -0.886 0.000 2.314 28 Q HA 0.291 4.631 4.340 -0.000 0.000 0.257 28 Q C -0.453 175.346 176.000 -0.335 0.000 0.975 28 Q CA -0.588 54.528 55.803 -1.145 0.000 0.933 28 Q CB 0.855 28.634 28.738 -1.598 0.000 1.195 28 Q HN 0.492 nan 8.270 nan 0.000 0.426 29 R N 2.265 122.643 120.500 -0.203 0.000 2.679 29 R HA -0.016 4.324 4.340 -0.000 0.000 0.268 29 R C 1.067 177.261 176.300 -0.176 0.000 1.044 29 R CA 0.166 56.172 56.100 -0.157 0.000 1.105 29 R CB 0.559 30.741 30.300 -0.198 0.000 0.989 29 R HN 0.670 nan 8.270 nan 0.000 0.447 30 R N 1.648 122.033 120.500 -0.191 0.000 2.210 30 R HA -0.085 4.255 4.340 -0.000 0.000 0.203 30 R C 0.456 176.702 176.300 -0.090 0.000 1.010 30 R CA 1.510 57.534 56.100 -0.127 0.000 1.008 30 R CB 0.241 30.463 30.300 -0.129 0.000 0.923 30 R HN 0.702 nan 8.270 nan 0.000 0.469 31 D N -1.116 119.227 120.400 -0.096 0.000 2.301 31 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 31 D C -0.083 176.197 176.300 -0.034 0.000 0.979 31 D CA 0.274 54.239 54.000 -0.058 0.000 0.874 31 D CB 0.166 40.935 40.800 -0.051 0.000 0.968 31 D HN -0.006 nan 8.370 nan 0.000 0.510 32 D N -0.267 120.118 120.400 -0.025 0.000 2.330 32 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 32 D C -2.251 174.068 176.300 0.032 0.000 1.306 32 D CA -1.812 52.207 54.000 0.031 0.000 0.956 32 D CB 1.938 42.807 40.800 0.115 0.000 1.261 32 D HN -0.227 nan 8.370 nan 0.000 0.544 33 P HA -0.013 nan 4.420 nan 0.000 0.231 33 P C 0.482 177.808 177.300 0.043 0.000 1.158 33 P CA 0.633 63.707 63.100 -0.043 0.000 0.763 33 P CB 0.470 32.161 31.700 -0.014 0.000 0.805 34 D N -2.072 118.400 120.400 0.119 0.000 2.347 34 D HA 0.005 4.644 4.640 -0.000 0.000 0.213 34 D C 0.014 176.487 176.300 0.289 0.000 0.985 34 D CA 0.380 54.502 54.000 0.203 0.000 0.879 34 D CB -0.274 40.596 40.800 0.117 0.000 0.919 34 D HN 0.125 nan 8.370 nan 0.000 0.526 35 F N 1.102 121.090 119.950 0.063 0.000 2.350 35 F HA 0.295 4.822 4.527 -0.000 0.000 0.365 35 F C -0.873 174.933 175.800 0.010 0.000 1.122 35 F CA -1.396 56.651 58.000 0.077 0.000 1.139 35 F CB 0.096 39.113 39.000 0.027 0.000 1.220 35 F HN -0.232 nan 8.300 nan 0.000 0.499 36 W N 5.803 127.312 121.300 0.349 0.000 2.520 36 W HA 0.611 5.271 4.660 -0.000 0.000 0.323 36 W C -0.697 175.970 176.519 0.246 0.000 1.062 36 W CA -0.412 57.055 57.345 0.204 0.000 1.215 36 W CB 1.298 30.787 29.460 0.049 0.000 1.340 36 W HN 0.504 nan 8.180 nan 0.000 0.516 37 Q N 0.517 120.498 119.800 0.301 0.000 2.590 37 Q HA 0.722 5.062 4.340 -0.000 0.000 0.295 37 Q C -0.647 175.369 176.000 0.026 0.000 0.973 37 Q CA -1.058 54.861 55.803 0.194 0.000 0.768 37 Q CB 1.765 30.621 28.738 0.197 0.000 1.479 37 Q HN 0.254 nan 8.270 nan 0.000 0.419 38 S N -0.093 115.612 115.700 0.009 0.000 2.596 38 S HA 0.348 4.818 4.470 -0.000 0.000 0.262 38 S C 0.001 174.576 174.600 -0.042 0.000 1.218 38 S CA -0.641 57.536 58.200 -0.038 0.000 0.998 38 S CB 0.587 63.772 63.200 -0.025 0.000 1.060 38 S HN 0.413 nan 8.310 nan 0.000 0.552 39 V N 2.267 122.165 119.914 -0.026 0.000 2.470 39 V HA 0.386 4.506 4.120 -0.000 0.000 0.276 39 V C 0.554 176.673 176.094 0.040 0.000 1.040 39 V CA -0.107 62.196 62.300 0.004 0.000 1.008 39 V CB 0.157 31.980 31.823 -0.000 0.000 0.990 39 V HN 1.009 nan 8.190 nan 0.000 0.477 40 T N 1.810 116.398 114.554 0.057 0.000 2.907 40 T HA 0.922 5.272 4.350 -0.000 0.000 0.292 40 T C -0.222 174.519 174.700 0.068 0.000 1.043 40 T CA -0.326 61.819 62.100 0.076 0.000 1.003 40 T CB 2.230 71.142 68.868 0.073 0.000 1.084 40 T HN 1.125 nan 8.240 nan 0.000 0.483 41 G N 0.272 109.121 108.800 0.080 0.000 2.547 41 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 41 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 41 G C -1.140 173.800 174.900 0.067 0.000 1.471 41 G CA -0.913 44.222 45.100 0.058 0.000 0.798 41 G HN 0.806 nan 8.290 nan 0.000 0.504 42 S N -0.861 114.867 115.700 0.048 0.000 2.584 42 S HA 0.461 4.931 4.470 -0.000 0.000 0.273 42 S C 0.436 175.055 174.600 0.031 0.000 1.311 42 S CA -0.454 57.773 58.200 0.046 0.000 1.034 42 S CB 1.556 64.773 63.200 0.028 0.000 0.939 42 S HN 0.631 nan 8.310 nan 0.000 0.513 43 V N 4.206 124.141 119.914 0.035 0.000 2.408 43 V HA 0.217 4.337 4.120 -0.000 0.000 0.267 43 V C 0.480 176.581 176.094 0.012 0.000 1.047 43 V CA -0.420 61.895 62.300 0.024 0.000 0.937 43 V CB 0.543 32.386 31.823 0.033 0.000 0.999 43 V HN 0.737 nan 8.190 nan 0.000 0.472 44 E N 2.585 122.786 120.200 0.002 0.000 2.314 44 E HA 0.251 4.601 4.350 -0.000 0.000 0.262 44 E C -0.005 176.592 176.600 -0.004 0.000 1.093 44 E CA -0.772 55.625 56.400 -0.005 0.000 0.908 44 E CB 1.049 30.742 29.700 -0.012 0.000 1.091 44 E HN 0.730 nan 8.360 nan 0.000 0.425 45 E N -0.181 120.015 120.200 -0.008 0.000 2.608 45 E HA 0.064 4.414 4.350 -0.000 0.000 0.259 45 E C 0.750 177.346 176.600 -0.007 0.000 0.951 45 E CA 1.374 57.770 56.400 -0.007 0.000 0.945 45 E CB -0.172 29.523 29.700 -0.009 0.000 0.916 45 E HN 0.680 nan 8.360 nan 0.000 0.477 46 G N 3.511 112.309 108.800 -0.004 0.000 2.162 46 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 46 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 46 G C -0.122 174.775 174.900 -0.005 0.000 0.976 46 G CA 0.374 45.471 45.100 -0.004 0.000 0.655 46 G HN 0.542 nan 8.290 nan 0.000 0.533 47 E N 1.011 121.209 120.200 -0.003 0.000 2.183 47 E HA 0.511 4.861 4.350 -0.000 0.000 0.271 47 E C 0.769 177.373 176.600 0.006 0.000 0.919 47 E CA -0.078 56.320 56.400 -0.004 0.000 0.781 47 E CB 1.339 31.034 29.700 -0.008 0.000 1.140 47 E HN 0.365 nan 8.360 nan 0.000 0.402 48 T N -0.838 113.721 114.554 0.008 0.000 2.788 48 T HA 0.310 4.660 4.350 -0.000 0.000 0.287 48 T C 1.270 175.992 174.700 0.036 0.000 1.007 48 T CA -0.105 62.011 62.100 0.027 0.000 1.005 48 T CB 1.367 70.254 68.868 0.032 0.000 1.012 48 T HN 0.470 nan 8.240 nan 0.000 0.530 49 A N 1.245 124.120 122.820 0.091 0.000 1.883 49 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 49 A C -0.085 177.511 177.584 0.020 0.000 1.186 49 A CA 1.362 53.494 52.037 0.159 0.000 0.624 49 A CB -2.071 17.118 19.000 0.316 0.000 0.822 49 A HN 0.744 nan 8.150 nan 0.000 0.444 50 P HA -0.177 nan 4.420 nan 0.000 0.215 50 P C 1.472 178.621 177.300 -0.252 0.000 1.153 50 P CA 1.569 64.491 63.100 -0.297 0.000 0.853 50 P CB -0.122 31.557 31.700 -0.035 0.000 0.788 51 Q N -0.828 118.904 119.800 -0.113 0.000 2.084 51 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 51 Q C 2.251 178.194 176.000 -0.096 0.000 0.978 51 Q CA 1.659 57.410 55.803 -0.087 0.000 0.844 51 Q CB -0.725 27.987 28.738 -0.043 0.000 0.898 51 Q HN 0.169 nan 8.270 nan 0.000 0.426 52 A N 1.031 123.800 122.820 -0.086 0.000 1.902 52 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 52 A C 2.285 179.805 177.584 -0.108 0.000 1.181 52 A CA 1.589 53.586 52.037 -0.067 0.000 0.623 52 A CB -0.826 18.161 19.000 -0.023 0.000 0.818 52 A HN 0.403 nan 8.150 nan 0.000 0.443 53 A N -0.456 122.233 122.820 -0.218 0.000 1.877 53 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 53 A C 2.280 179.738 177.584 -0.210 0.000 1.186 53 A CA 1.870 53.734 52.037 -0.289 0.000 0.620 53 A CB -0.582 17.986 19.000 -0.720 0.000 0.822 53 A HN 0.528 nan 8.150 nan 0.000 0.443 54 M N -1.317 118.157 119.600 -0.210 0.000 2.080 54 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 54 M C 2.454 178.703 176.300 -0.085 0.000 1.068 54 M CA 2.112 57.333 55.300 -0.132 0.000 1.109 54 M CB -0.396 32.136 32.600 -0.114 0.000 1.342 54 M HN 0.532 nan 8.290 nan 0.000 0.405 55 R N 0.488 120.942 120.500 -0.076 0.000 2.070 55 R HA -0.166 4.174 4.340 -0.000 0.000 0.233 55 R C 1.998 178.274 176.300 -0.040 0.000 1.137 55 R CA 1.553 57.623 56.100 -0.050 0.000 0.945 55 R CB -0.139 30.136 30.300 -0.042 0.000 0.845 55 R HN 0.282 nan 8.270 nan 0.000 0.430 56 E N 0.195 120.370 120.200 -0.042 0.000 2.118 56 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 56 E C 2.070 178.660 176.600 -0.017 0.000 0.992 56 E CA 1.254 57.642 56.400 -0.022 0.000 0.804 56 E CB -0.160 29.532 29.700 -0.014 0.000 0.741 56 E HN 0.231 nan 8.360 nan 0.000 0.458 57 V N 1.393 121.287 119.914 -0.034 0.000 2.358 57 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 57 V C 2.524 178.605 176.094 -0.021 0.000 1.047 57 V CA 1.700 63.983 62.300 -0.029 0.000 1.035 57 V CB -0.389 31.409 31.823 -0.042 0.000 0.658 57 V HN 0.203 nan 8.190 nan 0.000 0.452 58 K N -0.120 120.264 120.400 -0.027 0.000 2.026 58 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 58 K C 2.168 178.759 176.600 -0.015 0.000 1.048 58 K CA 1.883 58.157 56.287 -0.022 0.000 0.929 58 K CB -0.080 32.405 32.500 -0.026 0.000 0.713 58 K HN 0.588 nan 8.250 nan 0.000 0.439 59 E N 0.142 120.335 120.200 -0.012 0.000 2.047 59 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 59 E C 2.001 178.607 176.600 0.011 0.000 0.987 59 E CA 1.238 57.635 56.400 -0.006 0.000 0.799 59 E CB 0.059 29.755 29.700 -0.008 0.000 0.752 59 E HN 0.376 nan 8.360 nan 0.000 0.449 60 E N 0.065 120.281 120.200 0.026 0.000 2.112 60 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 60 E C 1.322 177.967 176.600 0.074 0.000 0.979 60 E CA 0.843 57.286 56.400 0.072 0.000 0.814 60 E CB 0.558 30.313 29.700 0.091 0.000 0.762 60 E HN 0.055 nan 8.360 nan 0.000 0.460 61 V N 0.454 120.383 119.914 0.025 0.000 3.276 61 V HA 0.000 4.120 4.120 -0.000 0.000 0.319 61 V C -0.088 175.999 176.094 -0.012 0.000 1.476 61 V CA 0.170 62.472 62.300 0.004 0.000 1.097 61 V CB 0.703 32.502 31.823 -0.040 0.000 0.988 61 V HN 0.157 nan 8.190 nan 0.000 0.473 62 T N 1.364 115.912 114.554 -0.010 0.000 3.946 62 T HA -0.216 4.134 4.350 -0.000 0.000 0.356 62 T C 0.009 174.701 174.700 -0.013 0.000 0.758 62 T CA 0.954 63.044 62.100 -0.016 0.000 1.911 62 T CB -1.529 67.325 68.868 -0.024 0.000 1.835 62 T HN 0.450 nan 8.240 nan 0.000 0.807 63 I N 1.099 121.662 120.570 -0.013 0.000 2.382 63 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 63 I C -0.020 176.087 176.117 -0.016 0.000 1.002 63 I CA -0.723 60.571 61.300 -0.010 0.000 1.135 63 I CB 1.501 39.499 38.000 -0.004 0.000 1.288 63 I HN 0.009 nan 8.210 nan 0.000 0.448 64 D N 6.507 126.898 120.400 -0.015 0.000 2.456 64 D HA 0.165 4.805 4.640 -0.000 0.000 0.219 64 D C 0.904 177.192 176.300 -0.020 0.000 1.126 64 D CA -0.199 53.789 54.000 -0.019 0.000 0.890 64 D CB 1.527 42.317 40.800 -0.016 0.000 1.025 64 D HN 0.239 nan 8.370 nan 0.000 0.511 65 V N 3.606 123.504 119.914 -0.027 0.000 2.343 65 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 65 V C 2.440 178.520 176.094 -0.023 0.000 1.051 65 V CA 1.195 63.479 62.300 -0.027 0.000 1.036 65 V CB -0.193 31.607 31.823 -0.039 0.000 0.654 65 V HN 0.463 nan 8.190 nan 0.000 0.451 66 V N 0.205 120.104 119.914 -0.025 0.000 2.295 66 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 66 V C 2.685 178.770 176.094 -0.015 0.000 1.049 66 V CA 2.113 64.401 62.300 -0.020 0.000 1.024 66 V CB -1.107 30.703 31.823 -0.022 0.000 0.648 66 V HN 0.565 nan 8.190 nan 0.000 0.447 67 A N -0.519 122.293 122.820 -0.014 0.000 1.930 67 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 67 A C 2.058 179.636 177.584 -0.009 0.000 1.175 67 A CA 1.685 53.715 52.037 -0.011 0.000 0.627 67 A CB -0.407 18.587 19.000 -0.011 0.000 0.815 67 A HN 0.646 nan 8.150 nan 0.000 0.443 68 E N -0.675 119.519 120.200 -0.010 0.000 2.489 68 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 68 E C -0.242 176.351 176.600 -0.010 0.000 1.057 68 E CA 0.155 56.550 56.400 -0.009 0.000 0.866 68 E CB -0.025 29.670 29.700 -0.008 0.000 0.916 68 E HN 0.632 nan 8.360 nan 0.000 0.500 69 Q N -0.157 119.636 119.800 -0.011 0.000 2.494 69 Q HA -0.210 4.130 4.340 -0.000 0.000 0.266 69 Q C -0.494 175.498 176.000 -0.013 0.000 1.053 69 Q CA 0.286 56.083 55.803 -0.010 0.000 1.029 69 Q CB -1.870 26.863 28.738 -0.008 0.000 1.423 69 Q HN 0.361 nan 8.270 nan 0.000 0.516 70 L N 0.359 121.572 121.223 -0.017 0.000 2.418 70 L HA 0.281 4.621 4.340 -0.000 0.000 0.265 70 L C 0.801 177.662 176.870 -0.014 0.000 1.143 70 L CA -0.006 54.821 54.840 -0.021 0.000 0.809 70 L CB 0.957 43.001 42.059 -0.026 0.000 1.124 70 L HN -0.084 nan 8.230 nan 0.000 0.456 71 T N 3.141 117.688 114.554 -0.011 0.000 2.767 71 T HA 0.333 4.683 4.350 -0.000 0.000 0.288 71 T C -0.333 174.378 174.700 0.018 0.000 0.963 71 T CA -0.364 61.741 62.100 0.007 0.000 1.019 71 T CB 1.055 69.933 68.868 0.017 0.000 0.923 71 T HN 0.208 nan 8.240 nan 0.000 0.468 72 L N 6.001 127.242 121.223 0.029 0.000 2.268 72 L HA 0.467 4.807 4.340 -0.000 0.000 0.289 72 L C -0.473 176.483 176.870 0.144 0.000 1.064 72 L CA -0.210 54.664 54.840 0.057 0.000 0.824 72 L CB -0.293 41.754 42.059 -0.020 0.000 1.202 72 L HN 0.583 nan 8.230 nan 0.000 0.433 73 I N 4.636 125.301 120.570 0.158 0.000 2.452 73 I HA 0.084 4.254 4.170 -0.000 0.000 0.287 73 I C 0.322 176.558 176.117 0.198 0.000 1.079 73 I CA 0.051 61.441 61.300 0.150 0.000 1.387 73 I CB 0.389 38.463 38.000 0.124 0.000 1.404 73 I HN 0.548 nan 8.210 nan 0.000 0.522 74 D N 6.114 126.598 120.400 0.141 0.000 2.316 74 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 74 D C 0.544 176.735 176.300 -0.181 0.000 1.171 74 D CA -0.339 53.633 54.000 -0.047 0.000 0.856 74 D CB 1.282 42.102 40.800 0.034 0.000 1.090 74 D HN 0.598 nan 8.370 nan 0.000 0.476 75 C N 2.904 121.971 119.300 -0.388 0.000 2.472 75 C HA -0.013 4.447 4.460 -0.000 0.000 0.278 75 C C 1.308 176.183 174.990 -0.193 0.000 1.447 75 C CA -0.103 58.636 59.018 -0.464 0.000 1.773 75 C CB -1.229 25.982 27.740 -0.880 0.000 1.793 75 C HN 0.737 nan 8.230 nan 0.000 0.544 76 Q N -0.300 119.380 119.800 -0.200 0.000 2.457 76 Q HA -0.194 4.146 4.340 -0.000 0.000 0.283 76 Q C -0.281 175.650 176.000 -0.115 0.000 1.234 76 Q CA 0.697 56.428 55.803 -0.120 0.000 0.877 76 Q CB -0.784 27.937 28.738 -0.030 0.000 1.250 76 Q HN 0.626 nan 8.270 nan 0.000 0.481 77 R N 0.469 120.847 120.500 -0.204 0.000 2.532 77 R HA 0.449 4.789 4.340 -0.000 0.000 0.297 77 R C -0.725 175.295 176.300 -0.467 0.000 0.984 77 R CA -0.266 55.663 56.100 -0.284 0.000 0.884 77 R CB 1.908 32.072 30.300 -0.226 0.000 1.182 77 R HN -0.003 nan 8.270 nan 0.000 0.442 78 T N 1.275 115.579 114.554 -0.417 0.000 2.812 78 T HA 0.367 4.717 4.350 -0.000 0.000 0.282 78 T C -0.580 173.883 174.700 -0.396 0.000 0.990 78 T CA -0.603 61.264 62.100 -0.390 0.000 0.960 78 T CB 2.183 70.922 68.868 -0.215 0.000 0.948 78 T HN 0.217 nan 8.240 nan 0.000 0.438 79 V N 2.375 122.035 119.914 -0.423 0.000 2.715 79 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 79 V C -0.807 175.238 176.094 -0.081 0.000 1.054 79 V CA -0.774 61.391 62.300 -0.225 0.000 0.928 79 V CB 1.890 33.571 31.823 -0.237 0.000 1.007 79 V HN 0.839 nan 8.190 nan 0.000 0.437 80 E N 4.829 125.047 120.200 0.030 0.000 2.175 80 E HA 0.423 4.773 4.350 -0.000 0.000 0.278 80 E C -1.376 175.353 176.600 0.215 0.000 0.969 80 E CA -0.167 56.223 56.400 -0.017 0.000 0.796 80 E CB 1.885 31.571 29.700 -0.023 0.000 1.104 80 E HN 0.558 nan 8.360 nan 0.000 0.395 81 F N -0.494 119.514 119.950 0.097 0.000 2.611 81 F HA 0.507 5.034 4.527 -0.000 0.000 0.324 81 F C -0.016 175.799 175.800 0.026 0.000 1.061 81 F CA -1.525 56.586 58.000 0.185 0.000 0.954 81 F CB 0.739 39.764 39.000 0.042 0.000 1.301 81 F HN 0.199 nan 8.300 nan 0.000 0.482 82 E N 1.843 122.252 120.200 0.348 0.000 2.289 82 E HA 0.332 4.682 4.350 -0.000 0.000 0.278 82 E C -0.684 175.923 176.600 0.011 0.000 1.032 82 E CA -0.499 55.968 56.400 0.111 0.000 0.854 82 E CB 0.714 30.485 29.700 0.120 0.000 1.046 82 E HN 0.660 nan 8.360 nan 0.000 0.409 83 I N 5.336 125.838 120.570 -0.113 0.000 2.517 83 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 83 I C 0.048 176.106 176.117 -0.098 0.000 1.106 83 I CA -0.273 60.920 61.300 -0.179 0.000 1.402 83 I CB 0.095 37.904 38.000 -0.317 0.000 1.399 83 I HN 0.493 nan 8.210 nan 0.000 0.535 84 F N 4.630 124.583 119.950 0.004 0.000 2.629 84 F HA -0.098 4.429 4.527 -0.000 0.000 0.369 84 F C 1.989 177.687 175.800 -0.171 0.000 1.125 84 F CA 0.332 58.261 58.000 -0.119 0.000 1.330 84 F CB 0.130 38.911 39.000 -0.364 0.000 1.071 84 F HN 0.629 nan 8.300 nan 0.000 0.595 85 S N 1.763 117.553 115.700 0.150 0.000 2.374 85 S HA -0.280 4.190 4.470 -0.000 0.000 0.227 85 S C 1.723 176.411 174.600 0.147 0.000 1.037 85 S CA 1.677 59.963 58.200 0.143 0.000 1.024 85 S CB -1.014 62.295 63.200 0.183 0.000 0.861 85 S HN 0.789 nan 8.310 nan 0.000 0.456 86 H N 0.584 119.783 119.070 0.214 0.000 2.563 86 H HA 0.255 4.811 4.556 -0.000 0.000 0.272 86 H C 1.217 176.704 175.328 0.265 0.000 1.005 86 H CA 0.612 56.772 56.048 0.185 0.000 1.171 86 H CB -0.319 29.515 29.762 0.120 0.000 1.351 86 H HN 0.428 nan 8.280 nan 0.000 0.602 87 L N -0.192 121.114 121.223 0.138 0.000 2.781 87 L HA 0.228 4.568 4.340 -0.000 0.000 0.245 87 L C 2.662 179.715 176.870 0.304 0.000 1.118 87 L CA 0.030 55.015 54.840 0.242 0.000 0.918 87 L CB 0.119 42.315 42.059 0.228 0.000 1.246 87 L HN 0.002 nan 8.230 nan 0.000 0.526 88 R N 0.279 120.933 120.500 0.257 0.000 2.105 88 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 88 R C 2.247 178.709 176.300 0.269 0.000 1.135 88 R CA 2.083 58.319 56.100 0.226 0.000 0.967 88 R CB -0.229 30.157 30.300 0.143 0.000 0.861 88 R HN 0.671 nan 8.270 nan 0.000 0.442 89 H N -1.904 117.252 119.070 0.144 0.000 2.546 89 H HA 0.093 4.649 4.556 -0.000 0.000 0.277 89 H C 1.504 176.884 175.328 0.086 0.000 1.004 89 H CA 0.527 56.637 56.048 0.104 0.000 1.231 89 H CB 0.053 29.860 29.762 0.076 0.000 1.382 89 H HN 0.006 nan 8.280 nan 0.000 0.580 90 R N -0.073 120.174 120.500 -0.422 0.000 2.310 90 R HA 0.084 4.424 4.340 -0.000 0.000 0.202 90 R C -0.661 175.414 176.300 -0.375 0.000 0.933 90 R CA 0.029 55.847 56.100 -0.469 0.000 1.054 90 R CB 0.270 30.284 30.300 -0.476 0.000 0.985 90 R HN 0.342 nan 8.270 nan 0.000 0.489 91 Y N -0.434 119.805 120.300 -0.101 0.000 2.528 91 Y HA 0.426 4.976 4.550 -0.000 0.000 0.335 91 Y C 0.385 176.263 175.900 -0.036 0.000 1.093 91 Y CA -1.371 56.695 58.100 -0.057 0.000 1.134 91 Y CB 0.889 39.324 38.460 -0.042 0.000 1.253 91 Y HN -0.078 nan 8.280 nan 0.000 0.478 92 A N 2.958 125.857 122.820 0.131 0.000 2.587 92 A HA 0.170 4.489 4.320 -0.000 0.000 0.235 92 A C -2.447 175.184 177.584 0.078 0.000 1.044 92 A CA -0.925 51.158 52.037 0.075 0.000 0.754 92 A CB -0.880 18.153 19.000 0.055 0.000 0.968 92 A HN 0.467 nan 8.150 nan 0.000 0.509 93 P HA 0.192 nan 4.420 nan 0.000 0.261 93 P C 1.169 178.493 177.300 0.040 0.000 1.173 93 P CA 1.943 65.076 63.100 0.055 0.000 0.760 93 P CB 0.469 32.196 31.700 0.046 0.000 0.783 94 G N 1.334 110.155 108.800 0.035 0.000 2.258 94 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.233 94 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.233 94 G C 0.099 175.000 174.900 0.001 0.000 1.006 94 G CA -0.179 44.931 45.100 0.017 0.000 0.620 94 G HN 0.553 nan 8.290 nan 0.000 0.511 95 V N 2.867 122.782 119.914 0.003 0.000 2.415 95 V HA 0.465 4.585 4.120 -0.000 0.000 0.267 95 V C 1.521 177.558 176.094 -0.095 0.000 1.042 95 V CA 1.500 63.773 62.300 -0.044 0.000 1.000 95 V CB 0.998 32.810 31.823 -0.018 0.000 1.015 95 V HN 0.775 nan 8.190 nan 0.000 0.478 96 T N 2.094 116.580 114.554 -0.113 0.000 3.004 96 T HA 0.371 4.721 4.350 -0.000 0.000 0.266 96 T C 0.510 175.117 174.700 -0.155 0.000 0.986 96 T CA -0.382 61.653 62.100 -0.108 0.000 0.902 96 T CB 0.428 69.269 68.868 -0.044 0.000 1.118 96 T HN 0.401 nan 8.240 nan 0.000 0.522 97 R N 1.583 121.963 120.500 -0.201 0.000 2.744 97 R HA 0.549 4.889 4.340 -0.000 0.000 0.279 97 R C -1.242 174.850 176.300 -0.348 0.000 0.977 97 R CA -0.624 55.341 56.100 -0.226 0.000 0.906 97 R CB 1.305 31.520 30.300 -0.141 0.000 1.197 97 R HN 0.219 nan 8.270 nan 0.000 0.463 98 N N 0.882 119.281 118.700 -0.503 0.000 2.372 98 N HA 0.304 5.044 4.740 -0.000 0.000 0.291 98 N C -1.201 173.935 175.510 -0.623 0.000 1.024 98 N CA -0.248 52.422 53.050 -0.633 0.000 0.873 98 N CB 1.539 39.458 38.487 -0.946 0.000 1.206 98 N HN 0.423 nan 8.380 nan 0.000 0.486 99 T N 2.276 116.609 114.554 -0.368 0.000 2.744 99 T HA 0.168 4.518 4.350 -0.000 0.000 0.291 99 T C -0.201 174.374 174.700 -0.209 0.000 0.957 99 T CA -0.341 61.600 62.100 -0.265 0.000 1.002 99 T CB 0.942 69.716 68.868 -0.155 0.000 0.919 99 T HN 0.503 nan 8.240 nan 0.000 0.468 100 E N 2.506 122.608 120.200 -0.163 0.000 2.176 100 E HA 0.432 4.782 4.350 -0.000 0.000 0.267 100 E C -0.971 175.628 176.600 -0.001 0.000 0.893 100 E CA -0.615 55.797 56.400 0.020 0.000 0.761 100 E CB 0.976 30.830 29.700 0.256 0.000 1.133 100 E HN 0.440 nan 8.360 nan 0.000 0.409 101 S N 3.749 119.498 115.700 0.080 0.000 2.508 101 S HA 0.357 4.826 4.470 -0.000 0.000 0.284 101 S C -1.117 173.564 174.600 0.135 0.000 1.192 101 S CA -0.727 57.468 58.200 -0.009 0.000 1.070 101 S CB 0.376 63.597 63.200 0.036 0.000 1.004 101 S HN 0.403 nan 8.310 nan 0.000 0.493 102 W N 2.976 124.075 121.300 -0.334 0.000 2.417 102 W HA 0.612 5.272 4.660 -0.000 0.000 0.317 102 W C -0.776 175.325 176.519 -0.696 0.000 1.121 102 W CA -1.391 55.751 57.345 -0.338 0.000 1.208 102 W CB -0.061 29.221 29.460 -0.297 0.000 1.253 102 W HN 0.459 nan 8.180 nan 0.000 0.533 103 F N 1.466 121.457 119.950 0.069 0.000 2.599 103 F HA 0.556 5.083 4.527 -0.000 0.000 0.311 103 F C -0.117 175.659 175.800 -0.040 0.000 1.076 103 F CA -0.767 57.226 58.000 -0.012 0.000 0.937 103 F CB 1.420 40.429 39.000 0.015 0.000 1.282 103 F HN 0.008 nan 8.300 nan 0.000 0.460 104 C N 1.940 121.346 119.300 0.177 0.000 2.667 104 C HA 0.837 5.297 4.460 -0.000 0.000 0.323 104 C C -1.108 173.980 174.990 0.164 0.000 1.214 104 C CA -0.835 58.300 59.018 0.194 0.000 1.721 104 C CB 1.809 29.713 27.740 0.272 0.000 2.275 104 C HN 0.676 nan 8.230 nan 0.000 0.491 105 L N 2.460 123.750 121.223 0.112 0.000 2.504 105 L HA 0.701 5.041 4.340 -0.000 0.000 0.265 105 L C -0.258 176.478 176.870 -0.223 0.000 0.975 105 L CA -0.137 54.695 54.840 -0.014 0.000 0.864 105 L CB 0.925 42.988 42.059 0.006 0.000 1.212 105 L HN 0.811 nan 8.230 nan 0.000 0.416 106 A N 6.501 129.108 122.820 -0.355 0.000 2.294 106 A HA 0.648 4.968 4.320 -0.000 0.000 0.316 106 A C -0.530 176.860 177.584 -0.325 0.000 1.359 106 A CA -0.456 51.181 52.037 -0.667 0.000 0.956 106 A CB -0.137 18.501 19.000 -0.604 0.000 1.155 106 A HN 0.721 nan 8.150 nan 0.000 0.544 107 L N 4.598 125.666 121.223 -0.259 0.000 2.371 107 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 107 L C -1.100 175.647 176.870 -0.205 0.000 1.124 107 L CA -1.856 52.895 54.840 -0.148 0.000 0.816 107 L CB 1.100 43.134 42.059 -0.041 0.000 1.129 107 L HN 0.505 nan 8.230 nan 0.000 0.448 108 P HA -0.144 nan 4.420 nan 0.000 0.218 108 P C 0.102 177.025 177.300 -0.628 0.000 1.148 108 P CA 1.632 64.500 63.100 -0.386 0.000 0.822 108 P CB 0.238 31.732 31.700 -0.343 0.000 0.784 109 H N -1.852 117.137 119.070 -0.134 0.000 3.008 109 H HA 0.314 4.870 4.556 -0.000 0.000 0.354 109 H C -0.089 175.045 175.328 -0.323 0.000 1.252 109 H CA -0.835 55.099 56.048 -0.190 0.000 1.117 109 H CB 1.125 30.806 29.762 -0.135 0.000 1.857 109 H HN -0.062 nan 8.280 nan 0.000 0.547 110 E N 1.688 121.669 120.200 -0.365 0.000 2.418 110 E HA 0.188 4.538 4.350 -0.000 0.000 0.261 110 E C 0.492 176.896 176.600 -0.327 0.000 1.070 110 E CA 0.040 55.938 56.400 -0.837 0.000 0.931 110 E CB 1.087 30.177 29.700 -1.016 0.000 0.954 110 E HN 0.453 nan 8.360 nan 0.000 0.439 111 R N 1.304 121.747 120.500 -0.095 0.000 2.752 111 R HA 0.300 4.640 4.340 -0.000 0.000 0.271 111 R C -1.088 175.432 176.300 0.366 0.000 1.026 111 R CA -1.061 55.127 56.100 0.147 0.000 0.901 111 R CB 0.634 31.006 30.300 0.118 0.000 1.243 111 R HN 0.304 nan 8.270 nan 0.000 0.463 112 Q N 0.869 120.819 119.800 0.249 0.000 2.364 112 Q HA 0.302 4.642 4.340 -0.000 0.000 0.267 112 Q C -1.104 174.933 176.000 0.062 0.000 0.999 112 Q CA 0.275 56.227 55.803 0.248 0.000 0.886 112 Q CB 0.640 29.493 28.738 0.192 0.000 1.243 112 Q HN 0.480 nan 8.270 nan 0.000 0.415 113 I N 3.779 124.212 120.570 -0.228 0.000 2.389 113 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 113 I C -1.010 175.033 176.117 -0.123 0.000 0.999 113 I CA -0.443 60.649 61.300 -0.346 0.000 1.129 113 I CB 2.067 39.590 38.000 -0.796 0.000 1.288 113 I HN 0.402 nan 8.210 nan 0.000 0.444 114 V N 8.046 127.927 119.914 -0.054 0.000 2.313 114 V HA 0.177 4.297 4.120 -0.000 0.000 0.252 114 V C -0.073 175.995 176.094 -0.043 0.000 1.112 114 V CA -0.458 61.798 62.300 -0.073 0.000 0.984 114 V CB -1.206 30.576 31.823 -0.069 0.000 1.157 114 V HN 0.480 nan 8.190 nan 0.000 0.493 115 F N 2.515 122.428 119.950 -0.062 0.000 2.377 115 F HA 0.704 5.231 4.527 0.000 0.000 0.328 115 F C 1.039 176.846 175.800 0.011 0.000 1.094 115 F CA -0.378 57.607 58.000 -0.025 0.000 1.093 115 F CB 1.048 40.047 39.000 -0.001 0.000 1.214 115 F HN 0.346 nan 8.300 nan 0.000 0.518 116 T N -3.185 111.454 114.554 0.142 0.000 2.992 116 T HA 0.293 4.643 4.350 -0.000 0.000 0.255 116 T C 0.622 175.357 174.700 0.058 0.000 0.938 116 T CA 0.175 62.288 62.100 0.022 0.000 0.895 116 T CB -0.212 68.656 68.868 0.000 0.000 1.221 116 T HN 0.718 nan 8.240 nan 0.000 0.512 117 E N -0.056 120.219 120.200 0.126 0.000 2.601 117 E HA 0.229 4.579 4.350 -0.000 0.000 0.219 117 E C -0.228 176.245 176.600 -0.212 0.000 0.964 117 E CA -0.333 56.041 56.400 -0.043 0.000 1.050 117 E CB 0.652 30.292 29.700 -0.101 0.000 1.068 117 E HN 0.571 nan 8.360 nan 0.000 0.496 118 H N -0.586 118.560 119.070 0.126 0.000 2.812 118 H HA 0.304 4.860 4.556 -0.000 0.000 0.355 118 H C 0.936 176.328 175.328 0.107 0.000 1.207 118 H CA -0.578 55.477 56.048 0.012 0.000 1.217 118 H CB 1.767 31.439 29.762 -0.149 0.000 1.874 118 H HN -0.060 nan 8.280 nan 0.000 0.581 119 L N -0.072 121.163 121.223 0.020 0.000 2.249 119 L HA 0.263 4.603 4.340 -0.000 0.000 0.207 119 L C 0.773 177.608 176.870 -0.059 0.000 1.090 119 L CA 0.565 55.423 54.840 0.030 0.000 0.802 119 L CB 0.256 42.264 42.059 -0.086 0.000 0.947 119 L HN 0.551 nan 8.230 nan 0.000 0.453 120 A N -1.269 121.237 122.820 -0.523 0.000 2.564 120 A HA 0.583 4.903 4.320 -0.000 0.000 0.291 120 A C -2.039 175.101 177.584 -0.739 0.000 1.102 120 A CA -0.435 51.203 52.037 -0.666 0.000 0.660 120 A CB 1.063 19.922 19.000 -0.236 0.000 1.283 120 A HN 0.132 nan 8.150 nan 0.000 0.430 121 Y N -0.827 119.145 120.300 -0.547 0.000 2.562 121 Y HA 0.863 5.413 4.550 -0.000 0.000 0.345 121 Y C -0.956 174.931 175.900 -0.021 0.000 1.045 121 Y CA -0.986 56.942 58.100 -0.288 0.000 1.028 121 Y CB 1.571 39.769 38.460 -0.436 0.000 1.297 121 Y HN 0.658 nan 8.280 nan 0.000 0.463 122 K N 2.538 122.929 120.400 -0.015 0.000 2.498 122 K HA 0.280 4.600 4.320 -0.000 0.000 0.254 122 K C -2.161 174.376 176.600 -0.105 0.000 0.933 122 K CA -0.607 55.599 56.287 -0.136 0.000 0.806 122 K CB 2.168 34.574 32.500 -0.156 0.000 1.301 122 K HN 0.803 nan 8.250 nan 0.000 0.432 123 W N 4.364 125.713 121.300 0.081 0.000 2.342 123 W HA 0.349 5.009 4.660 -0.000 0.000 0.310 123 W C -0.393 176.137 176.519 0.018 0.000 1.128 123 W CA -0.472 56.928 57.345 0.092 0.000 1.322 123 W CB 0.448 29.976 29.460 0.115 0.000 1.251 123 W HN 0.152 nan 8.180 nan 0.000 0.439 124 L N 4.272 125.616 121.223 0.202 0.000 2.346 124 L HA 0.381 4.721 4.340 -0.000 0.000 0.274 124 L C 0.046 176.977 176.870 0.102 0.000 1.007 124 L CA -1.381 53.508 54.840 0.082 0.000 0.818 124 L CB 1.211 43.246 42.059 -0.040 0.000 1.284 124 L HN 0.241 nan 8.230 nan 0.000 0.424 125 D N 1.641 122.075 120.400 0.057 0.000 2.525 125 D HA -0.025 4.615 4.640 -0.000 0.000 0.235 125 D C 0.944 177.261 176.300 0.028 0.000 1.137 125 D CA 0.301 54.328 54.000 0.045 0.000 0.868 125 D CB 1.161 41.971 40.800 0.016 0.000 1.180 125 D HN 0.703 nan 8.370 nan 0.000 0.465 126 A N 4.894 127.731 122.820 0.028 0.000 1.903 126 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 126 A C -0.285 177.289 177.584 -0.017 0.000 1.191 126 A CA 1.521 53.559 52.037 0.001 0.000 0.638 126 A CB -1.449 17.535 19.000 -0.028 0.000 0.823 126 A HN 0.477 nan 8.150 nan 0.000 0.451 127 P HA -0.062 nan 4.420 nan 0.000 0.217 127 P C 1.626 178.908 177.300 -0.029 0.000 1.150 127 P CA 1.782 64.868 63.100 -0.023 0.000 0.832 127 P CB -0.156 31.532 31.700 -0.021 0.000 0.787 128 A N 0.079 122.879 122.820 -0.034 0.000 1.930 128 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 128 A C 2.324 179.866 177.584 -0.069 0.000 1.175 128 A CA 1.955 53.959 52.037 -0.056 0.000 0.627 128 A CB -1.513 17.448 19.000 -0.065 0.000 0.815 128 A HN 0.200 nan 8.150 nan 0.000 0.443 129 A N -0.140 122.650 122.820 -0.050 0.000 1.898 129 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 129 A C 2.489 180.054 177.584 -0.031 0.000 1.181 129 A CA 1.842 53.852 52.037 -0.044 0.000 0.620 129 A CB -0.967 18.025 19.000 -0.013 0.000 0.819 129 A HN 1.006 nan 8.150 nan 0.000 0.442 130 A N -0.125 122.678 122.820 -0.028 0.000 1.933 130 A HA 0.161 4.481 4.320 -0.000 0.000 0.218 130 A C 2.446 180.021 177.584 -0.016 0.000 1.175 130 A CA 2.041 54.066 52.037 -0.021 0.000 0.628 130 A CB -0.869 18.119 19.000 -0.020 0.000 0.814 130 A HN 1.014 nan 8.150 nan 0.000 0.444 131 A N -0.782 122.022 122.820 -0.027 0.000 1.968 131 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 131 A C 2.102 179.663 177.584 -0.040 0.000 1.169 131 A CA 1.519 53.539 52.037 -0.028 0.000 0.638 131 A CB -0.457 18.522 19.000 -0.035 0.000 0.812 131 A HN 0.692 nan 8.150 nan 0.000 0.446 132 L N -0.398 120.790 121.223 -0.058 0.000 2.095 132 L HA 0.072 4.412 4.340 -0.000 0.000 0.204 132 L C 1.470 178.320 176.870 -0.033 0.000 1.080 132 L CA 1.802 56.598 54.840 -0.073 0.000 0.759 132 L CB -0.804 41.164 42.059 -0.152 0.000 0.914 132 L HN 0.255 nan 8.230 nan 0.000 0.439 133 T N -0.349 114.199 114.554 -0.010 0.000 2.946 133 T HA -0.049 4.301 4.350 -0.000 0.000 0.311 133 T C 1.027 175.637 174.700 -0.150 0.000 1.063 133 T CA 0.238 62.334 62.100 -0.006 0.000 1.139 133 T CB 0.420 69.312 68.868 0.040 0.000 0.994 133 T HN 0.378 nan 8.240 nan 0.000 0.547 134 K N 2.224 122.348 120.400 -0.460 0.000 2.444 134 K HA 0.111 4.431 4.320 -0.000 0.000 0.193 134 K C 0.674 177.039 176.600 -0.391 0.000 1.024 134 K CA -0.066 55.848 56.287 -0.621 0.000 1.077 134 K CB 0.370 32.160 32.500 -1.182 0.000 0.833 134 K HN 0.450 nan 8.250 nan 0.000 0.517 135 S N 1.191 116.758 115.700 -0.222 0.000 2.422 135 S HA 0.075 4.545 4.470 -0.000 0.000 0.298 135 S C 1.032 175.573 174.600 -0.098 0.000 1.118 135 S CA -1.078 57.056 58.200 -0.110 0.000 1.083 135 S CB 0.300 63.481 63.200 -0.030 0.000 0.971 135 S HN 0.456 nan 8.310 nan 0.000 0.478 136 W N 4.662 125.944 121.300 -0.031 0.000 2.425 136 W HA -0.040 4.620 4.660 0.000 0.000 0.277 136 W C 1.374 177.933 176.519 0.066 0.000 1.231 136 W CA 0.975 58.329 57.345 0.015 0.000 1.248 136 W CB -1.498 27.984 29.460 0.037 0.000 1.117 136 W HN 0.797 nan 8.180 nan 0.000 0.568 137 S N 0.679 115.932 115.700 -0.745 0.000 2.387 137 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 137 S C 1.663 176.122 174.600 -0.235 0.000 1.026 137 S CA 1.249 59.174 58.200 -0.459 0.000 0.972 137 S CB -1.232 61.614 63.200 -0.590 0.000 0.814 137 S HN 0.440 nan 8.310 nan 0.000 0.477 138 N N 1.632 120.178 118.700 -0.257 0.000 2.069 138 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 138 N C 2.250 177.658 175.510 -0.170 0.000 1.031 138 N CA 1.211 54.133 53.050 -0.214 0.000 0.852 138 N CB -0.194 38.239 38.487 -0.090 0.000 1.018 138 N HN 0.468 nan 8.380 nan 0.000 0.423 139 R N 1.107 121.567 120.500 -0.067 0.000 2.094 139 R HA -0.241 4.098 4.340 -0.000 0.000 0.239 139 R C 2.199 178.489 176.300 -0.017 0.000 1.137 139 R CA 1.894 57.986 56.100 -0.013 0.000 0.943 139 R CB -0.433 29.904 30.300 0.061 0.000 0.850 139 R HN 0.428 nan 8.270 nan 0.000 0.433 140 Q N -0.464 119.363 119.800 0.045 0.000 2.124 140 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 140 Q C 1.944 177.889 176.000 -0.092 0.000 0.977 140 Q CA 1.550 57.427 55.803 0.124 0.000 0.850 140 Q CB -0.056 28.957 28.738 0.459 0.000 0.901 140 Q HN 0.536 nan 8.270 nan 0.000 0.429 141 A N 0.510 122.990 122.820 -0.567 0.000 1.930 141 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 141 A C 1.924 179.390 177.584 -0.196 0.000 1.175 141 A CA 0.996 52.582 52.037 -0.751 0.000 0.627 141 A CB -0.510 17.663 19.000 -1.378 0.000 0.815 141 A HN 0.426 nan 8.150 nan 0.000 0.443 142 I N -0.323 120.137 120.570 -0.183 0.000 2.226 142 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 142 I C 2.493 178.560 176.117 -0.083 0.000 1.100 142 I CA 1.635 62.870 61.300 -0.109 0.000 1.374 142 I CB -0.386 37.563 38.000 -0.086 0.000 1.057 142 I HN 0.419 nan 8.210 nan 0.000 0.413 143 E N 0.267 120.430 120.200 -0.061 0.000 2.072 143 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 143 E C 2.184 178.734 176.600 -0.084 0.000 0.985 143 E CA 1.113 57.482 56.400 -0.050 0.000 0.801 143 E CB -0.065 29.627 29.700 -0.012 0.000 0.750 143 E HN 0.558 nan 8.360 nan 0.000 0.452 144 Q N -1.042 118.701 119.800 -0.096 0.000 2.354 144 Q HA 0.018 4.358 4.340 -0.000 0.000 0.203 144 Q C 0.856 176.515 176.000 -0.568 0.000 0.933 144 Q CA 0.717 56.343 55.803 -0.295 0.000 0.901 144 Q CB 0.380 28.962 28.738 -0.260 0.000 1.007 144 Q HN 0.230 nan 8.270 nan 0.000 0.495 145 F N -2.039 117.873 119.950 -0.063 0.000 2.767 145 F HA 0.103 4.630 4.527 -0.000 0.000 0.323 145 F C 1.359 177.035 175.800 -0.206 0.000 1.091 145 F CA -0.213 57.743 58.000 -0.073 0.000 1.192 145 F CB 0.868 39.856 39.000 -0.020 0.000 1.056 145 F HN -0.067 nan 8.300 nan 0.000 0.571 146 V N -2.622 117.195 119.914 -0.161 0.000 3.219 146 V HA 0.210 4.329 4.120 -0.000 0.000 0.240 146 V C 1.539 177.509 176.094 -0.207 0.000 1.222 146 V CA 0.559 62.632 62.300 -0.380 0.000 1.181 146 V CB -0.085 31.380 31.823 -0.597 0.000 0.941 146 V HN 0.172 nan 8.190 nan 0.000 0.471 147 I N 2.359 122.846 120.570 -0.138 0.000 2.270 147 I HA 0.043 4.213 4.170 -0.000 0.000 0.239 147 I C 1.551 177.619 176.117 -0.081 0.000 1.080 147 I CA 1.346 62.591 61.300 -0.091 0.000 1.383 147 I CB -0.350 37.608 38.000 -0.069 0.000 1.097 147 I HN 0.641 nan 8.210 nan 0.000 0.420 148 N N 0.000 118.641 118.700 -0.099 0.000 1.763 148 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 148 N CA 0.000 52.992 53.050 -0.096 0.000 0.885 148 N CB 0.000 38.423 38.487 -0.107 0.000 1.341 148 N HN 0.000 nan 8.380 nan 0.000 0.667