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 2xsy_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.595 112.958 114.554 -0.001 0.000 2.813 6 T HA 0.249 4.599 4.350 0.000 0.000 0.297 6 T C 1.303 176.003 174.700 -0.001 0.000 1.036 6 T CA -0.294 61.805 62.100 -0.001 0.000 1.044 6 T CB 0.595 69.463 68.868 -0.001 0.000 0.993 6 T HN 0.276 nan 8.240 nan 0.000 0.535 7 I N 1.642 122.211 120.570 -0.001 0.000 2.127 7 I HA -0.158 4.012 4.170 0.000 0.000 0.241 7 I C 2.765 178.881 176.117 -0.001 0.000 1.075 7 I CA 1.378 62.678 61.300 -0.001 0.000 1.334 7 I CB -0.665 37.335 38.000 -0.001 0.000 1.040 7 I HN 0.844 nan 8.210 nan 0.000 0.405 8 N N 0.383 119.083 118.700 -0.001 0.000 2.132 8 N HA -0.276 4.464 4.740 0.000 0.000 0.191 8 N C 1.804 177.313 175.510 -0.001 0.000 1.015 8 N CA 1.799 54.849 53.050 -0.001 0.000 0.864 8 N CB -0.055 38.431 38.487 -0.001 0.000 1.006 8 N HN 0.554 nan 8.380 nan 0.000 0.430 9 Q N -0.103 119.697 119.800 -0.001 0.000 2.079 9 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 9 Q C 2.363 178.362 176.000 -0.001 0.000 0.974 9 Q CA 1.001 56.803 55.803 -0.001 0.000 0.840 9 Q CB -0.002 28.735 28.738 -0.001 0.000 0.898 9 Q HN 0.423 nan 8.270 nan 0.000 0.430 10 L N -0.104 121.118 121.223 -0.001 0.000 2.093 10 L HA -0.156 4.184 4.340 0.000 0.000 0.208 10 L C 2.361 179.230 176.870 -0.001 0.000 1.085 10 L CA 0.595 55.434 54.840 -0.001 0.000 0.755 10 L CB -0.596 41.462 42.059 -0.001 0.000 0.904 10 L HN 0.041 nan 8.230 nan 0.000 0.435 11 V N 0.077 119.990 119.914 -0.001 0.000 2.252 11 V HA -0.322 3.798 4.120 0.000 0.000 0.249 11 V C 2.669 178.763 176.094 -0.001 0.000 1.056 11 V CA 1.970 64.270 62.300 -0.001 0.000 1.022 11 V CB -0.736 31.086 31.823 -0.001 0.000 0.641 11 V HN 0.432 nan 8.190 nan 0.000 0.445 12 R N -0.278 120.222 120.500 -0.001 0.000 2.062 12 R HA -0.108 4.232 4.340 0.000 0.000 0.229 12 R C 2.335 178.635 176.300 -0.001 0.000 1.128 12 R CA 1.462 57.561 56.100 -0.001 0.000 0.960 12 R CB -0.193 30.107 30.300 -0.001 0.000 0.855 12 R HN 0.403 nan 8.270 nan 0.000 0.432 13 K N -1.030 119.369 120.400 -0.001 0.000 2.216 13 K HA 0.176 4.496 4.320 0.000 0.000 0.207 13 K C 0.299 176.898 176.600 -0.001 0.000 1.041 13 K CA 0.831 57.118 56.287 -0.001 0.000 0.966 13 K CB 0.609 33.109 32.500 -0.001 0.000 0.955 13 K HN 0.308 nan 8.250 nan 0.000 0.468 14 G N 0.734 109.533 108.800 -0.001 0.000 2.707 14 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 14 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 14 G C -1.359 173.540 174.900 -0.002 0.000 1.315 14 G CA -0.896 44.203 45.100 -0.001 0.000 0.832 14 G HN 0.049 nan 8.290 nan 0.000 0.573 15 R N 0.574 121.073 120.500 -0.002 0.000 2.438 15 R HA 0.276 4.616 4.340 0.000 0.000 0.287 15 R C 0.558 176.857 176.300 -0.002 0.000 1.077 15 R CA -0.395 55.704 56.100 -0.002 0.000 1.034 15 R CB 0.935 31.234 30.300 -0.003 0.000 0.993 15 R HN 0.698 nan 8.270 nan 0.000 0.459 16 E N 3.023 123.222 120.200 -0.002 0.000 2.129 16 E HA -0.004 4.346 4.350 0.000 0.000 0.283 16 E C -0.254 176.344 176.600 -0.003 0.000 1.080 16 E CA -0.319 56.080 56.400 -0.002 0.000 0.867 16 E CB 0.677 30.376 29.700 -0.002 0.000 1.056 16 E HN 0.080 nan 8.360 nan 0.000 0.404 17 K N 3.416 123.814 120.400 -0.003 0.000 2.436 17 K HA -0.021 4.299 4.320 0.000 0.000 0.275 17 K C 1.278 177.876 176.600 -0.004 0.000 0.999 17 K CA 0.083 56.368 56.287 -0.003 0.000 0.980 17 K CB 0.986 33.484 32.500 -0.003 0.000 0.919 17 K HN 0.434 nan 8.250 nan 0.000 0.484 18 V N 2.571 122.482 119.914 -0.005 0.000 2.223 18 V HA -0.184 3.936 4.120 0.000 0.000 0.246 18 V C 0.805 176.896 176.094 -0.005 0.000 1.045 18 V CA 1.481 63.778 62.300 -0.005 0.000 1.004 18 V CB -0.933 30.886 31.823 -0.007 0.000 0.641 18 V HN 1.141 nan 8.190 nan 0.000 0.457 19 R N 0.675 121.172 120.500 -0.006 0.000 1.144 19 R HA -0.086 4.254 4.340 0.000 0.000 0.425 19 R C -0.776 175.520 176.300 -0.006 0.000 1.320 19 R CA 0.471 56.568 56.100 -0.005 0.000 0.888 19 R CB -0.485 29.814 30.300 -0.003 0.000 2.911 19 R HN 0.957 nan 8.270 nan 0.000 0.510 20 K N 4.809 125.204 120.400 -0.008 0.000 2.164 20 K HA 0.460 4.780 4.320 0.000 0.000 0.258 20 K C -0.759 175.837 176.600 -0.007 0.000 0.951 20 K CA -0.678 55.603 56.287 -0.009 0.000 0.844 20 K CB 1.586 34.078 32.500 -0.014 0.000 1.099 20 K HN 0.467 nan 8.250 nan 0.000 0.435 21 K N 0.798 121.195 120.400 -0.005 0.000 2.174 21 K HA 0.132 4.452 4.320 0.000 0.000 0.275 21 K C -0.121 176.476 176.600 -0.006 0.000 1.015 21 K CA -0.533 55.754 56.287 -0.001 0.000 0.933 21 K CB 1.284 33.786 32.500 0.003 0.000 1.025 21 K HN 0.642 nan 8.250 nan 0.000 0.463 22 S N 1.969 117.668 115.700 -0.001 0.000 2.466 22 S HA -0.008 4.462 4.470 0.000 0.000 0.286 22 S C 1.064 175.657 174.600 -0.011 0.000 1.221 22 S CA -0.130 58.065 58.200 -0.010 0.000 1.091 22 S CB 0.168 63.366 63.200 -0.003 0.000 0.956 22 S HN 0.610 nan 8.310 nan 0.000 0.501 23 K N 3.661 124.042 120.400 -0.033 0.000 2.362 23 K HA -0.027 4.293 4.320 0.000 0.000 0.202 23 K C -0.300 176.255 176.600 -0.075 0.000 1.045 23 K CA 0.892 57.149 56.287 -0.051 0.000 0.936 23 K CB 0.105 32.561 32.500 -0.074 0.000 0.747 23 K HN 0.495 nan 8.250 nan 0.000 0.467 24 V N 1.955 121.831 119.914 -0.063 0.000 2.663 24 V HA 0.162 4.282 4.120 0.000 0.000 0.286 24 V C -2.625 173.504 176.094 0.060 0.000 1.085 24 V CA -1.179 61.082 62.300 -0.065 0.000 0.916 24 V CB 1.962 33.634 31.823 -0.253 0.000 1.039 24 V HN 0.117 nan 8.190 nan 0.000 0.453 25 P HA 0.324 nan 4.420 nan 0.000 0.219 25 P C 0.267 177.549 177.300 -0.030 0.000 1.847 25 P CA -0.170 62.966 63.100 0.061 0.000 1.059 25 P CB 1.075 32.834 31.700 0.097 0.000 1.900 26 A N 3.236 126.100 122.820 0.074 0.000 2.359 26 A HA 0.199 4.519 4.320 0.000 0.000 0.240 26 A C 0.855 178.372 177.584 -0.110 0.000 1.306 26 A CA -0.119 51.931 52.037 0.022 0.000 0.898 26 A CB -0.580 18.524 19.000 0.174 0.000 0.956 26 A HN 0.358 nan 8.150 nan 0.000 0.497 27 L N -1.892 119.204 121.223 -0.212 0.000 1.757 27 L HA -0.297 4.043 4.340 0.000 0.000 0.351 27 L C 1.168 177.981 176.870 -0.095 0.000 1.119 27 L CA 1.825 56.543 54.840 -0.203 0.000 1.232 27 L CB -0.736 41.164 42.059 -0.265 0.000 0.609 27 L HN 0.797 nan 8.230 nan 0.000 0.267 28 K N -0.486 119.871 120.400 -0.072 0.000 2.790 28 K HA -0.290 4.031 4.320 0.000 0.000 0.244 28 K C 0.982 177.562 176.600 -0.033 0.000 0.948 28 K CA 1.252 57.516 56.287 -0.039 0.000 0.719 28 K CB -1.783 30.702 32.500 -0.025 0.000 1.222 28 K HN 1.263 nan 8.250 nan 0.000 0.476 29 G N 0.459 109.234 108.800 -0.041 0.000 2.421 29 G HA2 -0.239 3.721 3.960 0.000 0.000 0.300 29 G HA3 -0.239 3.721 3.960 0.000 0.000 0.300 29 G C 0.214 175.087 174.900 -0.045 0.000 0.974 29 G CA 0.422 45.497 45.100 -0.042 0.000 1.062 29 G HN 0.779 nan 8.290 nan 0.000 0.514 30 A N -0.023 122.775 122.820 -0.036 0.000 2.354 30 A HA 0.735 5.055 4.320 0.000 0.000 0.269 30 A C -0.033 177.503 177.584 -0.081 0.000 1.109 30 A CA -0.733 51.288 52.037 -0.026 0.000 0.800 30 A CB 0.706 19.714 19.000 0.014 0.000 1.045 30 A HN 0.159 nan 8.150 nan 0.000 0.489 31 P HA -0.058 nan 4.420 nan 0.000 0.217 31 P C -0.401 176.470 177.300 -0.714 0.000 1.148 31 P CA 1.495 64.344 63.100 -0.419 0.000 0.828 31 P CB -0.018 31.490 31.700 -0.320 0.000 0.783 32 F N -3.851 116.102 119.950 0.005 0.000 2.745 32 F HA 0.616 5.144 4.527 0.000 0.000 0.316 32 F C -0.052 175.752 175.800 0.006 0.000 1.155 32 F CA -1.135 56.868 58.000 0.005 0.000 0.937 32 F CB 1.144 40.135 39.000 -0.016 0.000 1.361 32 F HN -0.570 nan 8.300 nan 0.000 0.472 33 R N 1.066 121.699 120.500 0.223 0.000 2.548 33 R HA 0.435 4.775 4.340 0.000 0.000 0.280 33 R C -1.421 174.932 176.300 0.089 0.000 1.061 33 R CA -0.747 55.422 56.100 0.115 0.000 0.915 33 R CB 1.795 32.128 30.300 0.056 0.000 1.210 33 R HN 0.718 nan 8.270 nan 0.000 0.442 34 R N 1.671 122.238 120.500 0.111 0.000 2.490 34 R HA 0.654 4.994 4.340 0.000 0.000 0.280 34 R C -0.599 175.768 176.300 0.112 0.000 1.077 34 R CA 0.421 56.622 56.100 0.169 0.000 1.065 34 R CB 0.836 31.280 30.300 0.241 0.000 1.003 34 R HN 0.829 nan 8.270 nan 0.000 0.470 35 G N 1.341 110.213 108.800 0.119 0.000 2.632 35 G HA2 0.408 4.368 3.960 0.000 0.000 0.292 35 G HA3 0.408 4.368 3.960 0.000 0.000 0.292 35 G C -1.728 173.218 174.900 0.077 0.000 1.465 35 G CA -0.634 44.510 45.100 0.074 0.000 0.824 35 G HN 0.482 nan 8.290 nan 0.000 0.509 36 V N -0.196 119.752 119.914 0.056 0.000 2.732 36 V HA 0.490 4.610 4.120 0.000 0.000 0.310 36 V C 0.644 176.751 176.094 0.021 0.000 1.053 36 V CA -0.651 61.682 62.300 0.055 0.000 0.957 36 V CB 1.494 33.355 31.823 0.063 0.000 1.018 36 V HN 1.023 nan 8.190 nan 0.000 0.452 37 C N 1.353 120.656 119.300 0.005 0.000 2.511 37 C HA 0.545 5.005 4.460 0.000 0.000 0.308 37 C C 1.790 176.723 174.990 -0.094 0.000 2.522 37 C CA 0.911 59.909 59.018 -0.033 0.000 1.834 37 C CB 1.374 29.100 27.740 -0.023 0.000 1.945 37 C HN 1.127 nan 8.230 nan 0.000 0.472 38 T N -2.389 112.093 114.554 -0.120 0.000 3.492 38 T HA 0.090 4.440 4.350 0.000 0.000 0.274 38 T C -1.124 173.509 174.700 -0.112 0.000 0.885 38 T CA 0.572 62.580 62.100 -0.153 0.000 0.776 38 T CB -0.419 68.397 68.868 -0.086 0.000 1.197 38 T HN 0.602 nan 8.240 nan 0.000 0.832 39 V N 1.776 121.650 119.914 -0.066 0.000 2.789 39 V HA 0.669 4.789 4.120 0.000 0.000 0.300 39 V C -0.926 175.159 176.094 -0.015 0.000 1.184 39 V CA -0.858 61.419 62.300 -0.038 0.000 0.930 39 V CB 1.976 33.784 31.823 -0.025 0.000 1.041 39 V HN 0.092 nan 8.190 nan 0.000 0.430 40 V N 4.704 124.619 119.914 0.002 0.000 2.467 40 V HA 0.431 4.551 4.120 0.000 0.000 0.260 40 V C 0.372 176.480 176.094 0.024 0.000 0.963 40 V CA -0.271 62.044 62.300 0.024 0.000 0.856 40 V CB 1.001 32.866 31.823 0.070 0.000 1.087 40 V HN 0.875 nan 8.190 nan 0.000 0.467 41 R N 0.865 121.371 120.500 0.011 0.000 2.596 41 R HA 0.658 4.998 4.340 0.000 0.000 0.216 41 R C -0.158 176.142 176.300 0.000 0.000 1.348 41 R CA -0.309 55.797 56.100 0.011 0.000 1.009 41 R CB 1.437 31.743 30.300 0.010 0.000 1.947 41 R HN 0.467 nan 8.270 nan 0.000 0.526 42 T N 1.022 115.579 114.554 0.006 0.000 2.937 42 T HA 0.405 4.755 4.350 0.000 0.000 0.297 42 T C -1.057 173.653 174.700 0.017 0.000 0.991 42 T CA -0.688 61.416 62.100 0.007 0.000 0.990 42 T CB 0.788 69.659 68.868 0.005 0.000 0.991 42 T HN 0.364 nan 8.240 nan 0.000 0.440 43 V N 3.008 122.938 119.914 0.026 0.000 2.850 43 V HA 0.943 5.063 4.120 0.000 0.000 0.315 43 V C 0.171 176.275 176.094 0.017 0.000 1.064 43 V CA -0.719 61.594 62.300 0.020 0.000 0.979 43 V CB 1.596 33.431 31.823 0.021 0.000 1.039 43 V HN 0.975 nan 8.190 nan 0.000 0.452 44 T N 1.509 116.068 114.554 0.009 0.000 2.753 44 T HA 0.624 4.974 4.350 0.000 0.000 0.297 44 T C -2.143 172.556 174.700 -0.001 0.000 0.981 44 T CA -1.547 60.557 62.100 0.006 0.000 0.956 44 T CB 0.571 69.442 68.868 0.005 0.000 0.936 44 T HN 0.778 nan 8.240 nan 0.000 0.463 45 P HA -0.002 nan 4.420 nan 0.000 0.275 45 P C 0.840 178.131 177.300 -0.015 0.000 1.239 45 P CA -0.337 62.753 63.100 -0.016 0.000 0.820 45 P CB 0.636 32.327 31.700 -0.014 0.000 0.909 46 K N 0.576 120.964 120.400 -0.020 0.000 2.401 46 K HA -0.039 4.281 4.320 0.000 0.000 0.176 46 K C 1.584 178.177 176.600 -0.012 0.000 1.109 46 K CA 0.548 56.825 56.287 -0.016 0.000 1.146 46 K CB -0.242 32.245 32.500 -0.020 0.000 1.600 46 K HN 0.232 nan 8.250 nan 0.000 0.474 47 K N 0.164 120.557 120.400 -0.012 0.000 2.103 47 K HA 0.052 4.372 4.320 0.000 0.000 0.215 47 K C -1.070 175.525 176.600 -0.007 0.000 1.027 47 K CA 0.508 56.789 56.287 -0.008 0.000 0.953 47 K CB -0.994 31.501 32.500 -0.008 0.000 0.904 47 K HN 0.276 nan 8.250 nan 0.000 0.454 48 P HA -0.051 nan 4.420 nan 0.000 0.231 48 P C -0.776 176.521 177.300 -0.005 0.000 1.158 48 P CA 0.770 63.866 63.100 -0.006 0.000 0.763 48 P CB -0.178 31.518 31.700 -0.006 0.000 0.805 49 N N -0.241 118.455 118.700 -0.007 0.000 2.456 49 N HA 0.355 5.095 4.740 0.000 0.000 0.296 49 N C -0.747 174.761 175.510 -0.003 0.000 1.102 49 N CA -0.502 52.545 53.050 -0.005 0.000 0.924 49 N CB 1.198 39.679 38.487 -0.010 0.000 1.186 49 N HN -0.151 nan 8.380 nan 0.000 0.492 50 S N 0.743 116.443 115.700 0.001 0.000 2.614 50 S HA 0.838 5.308 4.470 0.000 0.000 0.288 50 S C -1.170 173.434 174.600 0.007 0.000 1.137 50 S CA -0.233 57.969 58.200 0.003 0.000 0.992 50 S CB 1.046 64.248 63.200 0.003 0.000 1.026 50 S HN 0.804 nan 8.310 nan 0.000 0.486 51 A N 3.697 126.522 122.820 0.009 0.000 3.269 51 A HA 0.629 4.949 4.320 0.000 0.000 0.296 51 A C -2.273 175.322 177.584 0.018 0.000 1.061 51 A CA -0.667 51.379 52.037 0.015 0.000 0.577 51 A CB 0.261 19.273 19.000 0.019 0.000 1.557 51 A HN 0.836 nan 8.150 nan 0.000 0.712 52 L N 0.749 121.988 121.223 0.027 0.000 2.514 52 L HA 0.423 4.763 4.340 0.000 0.000 0.257 52 L C -0.630 176.268 176.870 0.048 0.000 1.101 52 L CA -0.619 54.238 54.840 0.028 0.000 0.911 52 L CB 1.439 43.511 42.059 0.022 0.000 1.162 52 L HN 0.630 nan 8.230 nan 0.000 0.477 53 R N 1.529 122.069 120.500 0.067 0.000 2.389 53 R HA 0.267 4.607 4.340 0.000 0.000 0.295 53 R C -0.356 176.027 176.300 0.138 0.000 1.075 53 R CA -0.379 55.812 56.100 0.153 0.000 1.005 53 R CB 0.443 30.820 30.300 0.128 0.000 0.987 53 R HN 0.129 nan 8.270 nan 0.000 0.452 54 K N 2.253 122.714 120.400 0.101 0.000 2.316 54 K HA 0.259 4.579 4.320 0.000 0.000 0.289 54 K C -0.482 176.059 176.600 -0.097 0.000 1.070 54 K CA -0.269 55.951 56.287 -0.113 0.000 0.928 54 K CB 0.704 32.994 32.500 -0.350 0.000 1.039 54 K HN 0.462 nan 8.250 nan 0.000 0.480 55 V N -0.816 119.076 119.914 -0.037 0.000 3.158 55 V HA 0.989 5.109 4.120 0.000 0.000 0.311 55 V C -0.912 175.173 176.094 -0.016 0.000 1.181 55 V CA -1.305 61.008 62.300 0.021 0.000 1.054 55 V CB 2.002 33.873 31.823 0.081 0.000 1.085 55 V HN 0.614 nan 8.190 nan 0.000 0.446 56 A N 0.757 123.581 122.820 0.006 0.000 2.547 56 A HA 0.731 5.051 4.320 0.000 0.000 0.297 56 A C -0.774 176.813 177.584 0.005 0.000 1.056 56 A CA -0.805 51.234 52.037 0.002 0.000 0.688 56 A CB 1.774 20.775 19.000 0.001 0.000 1.282 56 A HN 0.873 nan 8.150 nan 0.000 0.400 57 K N 0.404 120.800 120.400 -0.006 0.000 2.098 57 K HA 0.725 5.045 4.320 0.000 0.000 0.257 57 K C -0.959 175.627 176.600 -0.022 0.000 0.999 57 K CA -0.351 55.928 56.287 -0.013 0.000 0.924 57 K CB 1.509 33.999 32.500 -0.017 0.000 1.028 57 K HN 0.471 nan 8.250 nan 0.000 0.466 58 V N 1.526 121.422 119.914 -0.030 0.000 3.049 58 V HA 0.299 4.419 4.120 0.000 0.000 0.309 58 V C -1.190 174.892 176.094 -0.020 0.000 1.148 58 V CA -0.965 61.319 62.300 -0.027 0.000 0.990 58 V CB 2.164 33.968 31.823 -0.032 0.000 1.039 58 V HN 0.663 nan 8.190 nan 0.000 0.430 59 R N 3.570 124.067 120.500 -0.004 0.000 2.229 59 R HA 0.531 4.872 4.340 0.000 0.000 0.332 59 R C -1.113 175.200 176.300 0.022 0.000 0.989 59 R CA -0.373 55.735 56.100 0.013 0.000 0.842 59 R CB 0.263 30.575 30.300 0.020 0.000 1.119 59 R HN 0.492 nan 8.270 nan 0.000 0.456 60 L N 3.999 125.238 121.223 0.026 0.000 2.395 60 L HA 0.199 4.539 4.340 0.000 0.000 0.269 60 L C 1.764 178.656 176.870 0.036 0.000 1.133 60 L CA 0.362 55.215 54.840 0.022 0.000 0.812 60 L CB 1.007 43.062 42.059 -0.006 0.000 1.125 60 L HN 0.968 nan 8.230 nan 0.000 0.452 61 T N -1.915 112.659 114.554 0.033 0.000 2.759 61 T HA -0.151 4.199 4.350 0.000 0.000 0.269 61 T C 1.406 176.123 174.700 0.028 0.000 1.042 61 T CA 1.283 63.405 62.100 0.035 0.000 1.140 61 T CB -0.317 68.574 68.868 0.038 0.000 0.864 61 T HN 0.629 nan 8.240 nan 0.000 0.455 62 S N 0.675 116.377 115.700 0.004 0.000 2.881 62 S HA 0.407 4.877 4.470 0.000 0.000 0.228 62 S C 1.848 176.471 174.600 0.038 0.000 0.965 62 S CA 0.256 58.440 58.200 -0.027 0.000 0.998 62 S CB -1.170 61.954 63.200 -0.128 0.000 0.795 62 S HN 1.290 nan 8.310 nan 0.000 0.518 63 G N -0.351 108.512 108.800 0.105 0.000 2.267 63 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 63 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 63 G C -0.011 175.072 174.900 0.305 0.000 0.998 63 G CA 0.401 45.612 45.100 0.185 0.000 0.620 63 G HN 0.522 nan 8.290 nan 0.000 0.529 64 Y N 0.275 120.564 120.300 -0.017 0.000 2.418 64 Y HA 0.673 5.224 4.550 0.001 0.000 0.327 64 Y C 0.939 176.812 175.900 -0.045 0.000 1.309 64 Y CA -1.251 56.831 58.100 -0.030 0.000 1.423 64 Y CB 0.726 39.161 38.460 -0.041 0.000 1.423 64 Y HN 0.182 nan 8.280 nan 0.000 0.532 65 E N 1.314 121.562 120.200 0.081 0.000 2.923 65 E HA 0.475 4.825 4.350 0.000 0.000 0.266 65 E C -1.752 174.841 176.600 -0.012 0.000 1.157 65 E CA -0.305 56.103 56.400 0.014 0.000 0.795 65 E CB 0.441 30.134 29.700 -0.012 0.000 1.454 65 E HN 0.468 nan 8.360 nan 0.000 0.386 66 V N 0.284 120.166 119.914 -0.052 0.000 3.234 66 V HA 0.712 4.832 4.120 0.000 0.000 0.317 66 V C 0.372 176.417 176.094 -0.083 0.000 1.081 66 V CA -0.462 61.781 62.300 -0.096 0.000 1.037 66 V CB 1.338 32.984 31.823 -0.296 0.000 1.148 66 V HN 0.504 nan 8.190 nan 0.000 0.453 67 T N -0.853 113.690 114.554 -0.019 0.000 2.925 67 T HA 0.914 5.264 4.350 0.000 0.000 0.285 67 T C -0.220 174.521 174.700 0.069 0.000 1.021 67 T CA -0.048 62.066 62.100 0.022 0.000 1.042 67 T CB 1.544 70.442 68.868 0.051 0.000 1.037 67 T HN 1.778 nan 8.240 nan 0.000 0.481 68 A N 1.090 123.953 122.820 0.072 0.000 2.530 68 A HA 0.743 5.063 4.320 0.000 0.000 0.288 68 A C -1.929 175.727 177.584 0.120 0.000 1.172 68 A CA -0.983 51.128 52.037 0.123 0.000 0.733 68 A CB 1.209 20.264 19.000 0.090 0.000 1.320 68 A HN 0.884 nan 8.150 nan 0.000 0.419 69 Y N 0.763 121.006 120.300 -0.096 0.000 2.360 69 Y HA 0.624 5.174 4.550 0.000 0.000 0.337 69 Y C -0.109 175.654 175.900 -0.228 0.000 1.039 69 Y CA -1.370 56.603 58.100 -0.212 0.000 1.109 69 Y CB 1.302 39.527 38.460 -0.393 0.000 1.201 69 Y HN 0.607 nan 8.280 nan 0.000 0.458 70 I N 6.231 126.385 120.570 -0.694 0.000 2.347 70 I HA 0.508 4.678 4.170 0.000 0.000 0.283 70 I C -2.761 172.838 176.117 -0.864 0.000 1.058 70 I CA -2.174 58.777 61.300 -0.582 0.000 1.202 70 I CB 0.697 38.457 38.000 -0.400 0.000 1.386 70 I HN 0.378 nan 8.210 nan 0.000 0.475 71 P HA 0.115 nan 4.420 nan 0.000 0.273 71 P C 0.673 177.899 177.300 -0.123 0.000 1.252 71 P CA 0.732 63.621 63.100 -0.352 0.000 0.809 71 P CB 0.280 31.851 31.700 -0.216 0.000 1.017 72 G N -0.376 108.538 108.800 0.190 0.000 2.953 72 G HA2 -0.237 3.724 3.960 0.000 0.000 0.421 72 G HA3 -0.237 3.724 3.960 0.000 0.000 0.421 72 G C -0.813 174.152 174.900 0.108 0.000 1.531 72 G CA -0.590 44.690 45.100 0.301 0.000 0.971 72 G HN 0.569 nan 8.290 nan 0.000 0.558 73 E N 0.886 121.130 120.200 0.072 0.000 2.166 73 E HA 0.466 4.816 4.350 0.000 0.000 0.279 73 E C 0.816 177.442 176.600 0.043 0.000 1.095 73 E CA 0.686 57.109 56.400 0.038 0.000 0.888 73 E CB 0.442 30.151 29.700 0.014 0.000 1.041 73 E HN 1.976 nan 8.360 nan 0.000 0.414 74 G N 3.278 112.105 108.800 0.045 0.000 2.981 74 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 74 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 74 G C -0.731 174.257 174.900 0.146 0.000 1.068 74 G CA -0.298 44.853 45.100 0.085 0.000 0.806 74 G HN 0.736 nan 8.290 nan 0.000 0.568 75 H N 0.702 119.759 119.070 -0.022 0.000 2.990 75 H HA 0.741 5.297 4.556 0.000 0.000 0.343 75 H C -0.660 174.658 175.328 -0.017 0.000 1.270 75 H CA -0.836 55.197 56.048 -0.026 0.000 1.118 75 H CB 1.584 31.312 29.762 -0.056 0.000 1.861 75 H HN 0.939 nan 8.280 nan 0.000 0.544 76 N N 2.177 120.642 118.700 -0.392 0.000 2.626 76 N HA 0.348 5.088 4.740 0.000 0.000 0.249 76 N C -1.411 173.845 175.510 -0.424 0.000 1.021 76 N CA -0.448 52.346 53.050 -0.426 0.000 0.886 76 N CB 1.077 39.465 38.487 -0.166 0.000 1.149 76 N HN 0.514 nan 8.380 nan 0.000 0.517 77 L N 0.743 121.591 121.223 -0.624 0.000 2.482 77 L HA 0.431 4.771 4.340 0.000 0.000 0.263 77 L C -0.520 176.304 176.870 -0.077 0.000 0.957 77 L CA -0.521 54.194 54.840 -0.208 0.000 0.836 77 L CB 2.719 44.807 42.059 0.047 0.000 1.324 77 L HN 0.416 nan 8.230 nan 0.000 0.406 78 Q N 0.642 120.433 119.800 -0.016 0.000 2.552 78 Q HA 0.308 4.648 4.340 0.000 0.000 0.289 78 Q C 0.128 176.133 176.000 0.009 0.000 1.097 78 Q CA -0.800 55.009 55.803 0.009 0.000 0.812 78 Q CB 2.867 31.616 28.738 0.018 0.000 1.460 78 Q HN 0.581 nan 8.270 nan 0.000 0.452 79 E N 0.180 120.373 120.200 -0.012 0.000 2.026 79 E HA -0.213 4.137 4.350 0.000 0.000 0.206 79 E C -0.282 176.181 176.600 -0.228 0.000 1.028 79 E CA 1.556 57.881 56.400 -0.126 0.000 0.845 79 E CB 0.026 29.633 29.700 -0.156 0.000 0.772 79 E HN 0.382 nan 8.360 nan 0.000 0.462 80 H N -1.464 117.613 119.070 0.011 0.000 2.511 80 H HA 0.454 5.010 4.556 0.000 0.000 0.346 80 H C -0.832 174.503 175.328 0.013 0.000 1.128 80 H CA -0.042 56.013 56.048 0.012 0.000 1.342 80 H CB 1.850 31.617 29.762 0.007 0.000 1.470 80 H HN -0.094 nan 8.280 nan 0.000 0.546 81 S N 1.144 116.911 115.700 0.111 0.000 2.523 81 S HA 0.093 4.563 4.470 0.000 0.000 0.335 81 S C -1.087 173.562 174.600 0.082 0.000 0.817 81 S CA -0.713 57.534 58.200 0.079 0.000 0.800 81 S CB -0.092 63.138 63.200 0.049 0.000 1.106 81 S HN 0.423 nan 8.310 nan 0.000 0.490 82 V N 4.692 124.666 119.914 0.100 0.000 2.843 82 V HA 0.529 4.649 4.120 0.000 0.000 0.305 82 V C 0.367 176.570 176.094 0.181 0.000 1.065 82 V CA 0.182 62.571 62.300 0.147 0.000 1.116 82 V CB 1.236 33.143 31.823 0.139 0.000 0.968 82 V HN 0.685 nan 8.190 nan 0.000 0.487 83 V N 4.133 124.153 119.914 0.176 0.000 3.178 83 V HA 0.448 4.568 4.120 0.000 0.000 0.302 83 V C -0.936 175.139 176.094 -0.032 0.000 1.262 83 V CA -0.755 61.580 62.300 0.057 0.000 1.030 83 V CB 2.067 33.903 31.823 0.021 0.000 1.074 83 V HN 0.642 nan 8.190 nan 0.000 0.438 84 L N 2.714 123.794 121.223 -0.239 0.000 2.298 84 L HA 0.659 4.999 4.340 0.000 0.000 0.284 84 L C -0.644 176.175 176.870 -0.086 0.000 1.013 84 L CA -0.093 54.584 54.840 -0.272 0.000 0.824 84 L CB 1.044 42.738 42.059 -0.608 0.000 1.221 84 L HN 0.529 nan 8.230 nan 0.000 0.418 85 I N 4.575 125.159 120.570 0.025 0.000 2.575 85 I HA 0.247 4.417 4.170 0.000 0.000 0.285 85 I C 1.189 177.454 176.117 0.247 0.000 1.085 85 I CA 0.525 61.894 61.300 0.114 0.000 1.403 85 I CB 1.132 39.170 38.000 0.065 0.000 1.409 85 I HN 0.702 nan 8.210 nan 0.000 0.557 86 R N 3.651 124.325 120.500 0.290 0.000 2.435 86 R HA 0.291 4.631 4.340 0.000 0.000 0.221 86 R C 0.296 176.698 176.300 0.171 0.000 0.885 86 R CA 0.555 56.848 56.100 0.322 0.000 1.018 86 R CB 0.430 30.920 30.300 0.317 0.000 1.259 86 R HN 0.863 nan 8.270 nan 0.000 0.597 87 G N -0.085 108.868 108.800 0.255 0.000 3.379 87 G HA2 0.027 3.987 3.960 0.000 0.000 0.653 87 G HA3 0.027 3.987 3.960 0.000 0.000 0.653 87 G C -0.179 174.687 174.900 -0.056 0.000 0.872 87 G CA -0.087 45.044 45.100 0.052 0.000 0.754 87 G HN 0.626 nan 8.290 nan 0.000 0.467 88 G N 2.809 111.569 108.800 -0.066 0.000 1.974 88 G HA2 0.702 4.662 3.960 0.000 0.000 0.303 88 G HA3 0.702 4.662 3.960 0.000 0.000 0.303 88 G C 0.048 174.942 174.900 -0.009 0.000 2.080 88 G CA 0.061 45.078 45.100 -0.138 0.000 0.896 88 G HN 1.279 nan 8.290 nan 0.000 0.514 89 R N -0.175 120.280 120.500 -0.075 0.000 2.924 89 R HA 0.434 4.774 4.340 0.000 0.000 0.272 89 R C -0.620 175.694 176.300 0.023 0.000 1.012 89 R CA -0.315 55.769 56.100 -0.028 0.000 1.171 89 R CB 0.499 30.758 30.300 -0.068 0.000 1.086 89 R HN 0.274 nan 8.270 nan 0.000 0.489 90 V N 1.137 121.047 119.914 -0.008 0.000 2.516 90 V HA 0.075 4.195 4.120 0.000 0.000 0.271 90 V C -0.297 175.752 176.094 -0.075 0.000 0.992 90 V CA -0.947 61.322 62.300 -0.052 0.000 0.857 90 V CB 1.173 32.895 31.823 -0.169 0.000 1.047 90 V HN 0.730 nan 8.190 nan 0.000 0.455 91 K N 2.551 122.918 120.400 -0.055 0.000 3.053 91 K HA -0.103 4.217 4.320 0.000 0.000 0.234 91 K C 0.418 176.986 176.600 -0.055 0.000 0.848 91 K CA 1.405 57.664 56.287 -0.047 0.000 1.081 91 K CB -0.792 31.686 32.500 -0.037 0.000 1.020 91 K HN 0.830 nan 8.250 nan 0.000 0.293 92 D N -0.814 119.546 120.400 -0.066 0.000 1.698 92 D HA 0.050 4.690 4.640 0.000 0.000 0.570 92 D C -0.901 175.361 176.300 -0.064 0.000 0.983 92 D CA -0.189 53.770 54.000 -0.068 0.000 1.141 92 D CB 0.090 40.832 40.800 -0.098 0.000 1.773 92 D HN 0.207 nan 8.370 nan 0.000 0.504 93 L N 2.601 123.775 121.223 -0.083 0.000 2.259 93 L HA 0.531 4.871 4.340 0.000 0.000 0.288 93 L C -2.303 174.550 176.870 -0.027 0.000 1.051 93 L CA -1.697 53.109 54.840 -0.056 0.000 0.824 93 L CB 1.060 43.073 42.059 -0.078 0.000 1.206 93 L HN -0.082 nan 8.230 nan 0.000 0.429 94 P HA 0.135 nan 4.420 nan 0.000 0.267 94 P C 0.889 178.196 177.300 0.013 0.000 1.209 94 P CA 0.522 63.620 63.100 -0.003 0.000 0.763 94 P CB 1.161 32.860 31.700 -0.002 0.000 0.816 95 G N 1.952 110.767 108.800 0.024 0.000 2.254 95 G HA2 -0.207 3.753 3.960 0.000 0.000 0.225 95 G HA3 -0.207 3.753 3.960 0.000 0.000 0.225 95 G C -0.006 174.945 174.900 0.085 0.000 1.003 95 G CA -0.245 44.885 45.100 0.051 0.000 0.622 95 G HN 0.483 nan 8.290 nan 0.000 0.507 96 V N 2.103 122.057 119.914 0.067 0.000 2.338 96 V HA 0.455 4.575 4.120 0.000 0.000 0.255 96 V C 1.158 177.310 176.094 0.097 0.000 1.082 96 V CA 0.082 62.444 62.300 0.103 0.000 0.951 96 V CB 0.692 32.547 31.823 0.054 0.000 1.102 96 V HN 0.406 nan 8.190 nan 0.000 0.489 97 R N 2.958 123.555 120.500 0.160 0.000 2.577 97 R HA 0.335 4.675 4.340 0.000 0.000 0.344 97 R C -1.024 175.114 176.300 -0.270 0.000 1.037 97 R CA -0.059 55.990 56.100 -0.083 0.000 1.102 97 R CB 0.583 30.740 30.300 -0.239 0.000 1.313 97 R HN 0.616 nan 8.270 nan 0.000 0.561 98 Y N -1.307 119.058 120.300 0.109 0.000 2.534 98 Y HA 0.386 4.936 4.550 0.000 0.000 0.345 98 Y C -0.021 176.012 175.900 0.221 0.000 1.031 98 Y CA -1.319 56.867 58.100 0.144 0.000 1.022 98 Y CB 1.152 39.671 38.460 0.098 0.000 1.292 98 Y HN -0.076 nan 8.280 nan 0.000 0.459 99 H N 1.036 120.238 119.070 0.221 0.000 2.567 99 H HA 0.651 5.207 4.556 0.000 0.000 0.345 99 H C -0.779 174.624 175.328 0.126 0.000 1.169 99 H CA -0.721 55.427 56.048 0.167 0.000 1.227 99 H CB 1.370 31.198 29.762 0.111 0.000 1.607 99 H HN 0.551 nan 8.280 nan 0.000 0.534 100 I N 1.578 122.229 120.570 0.135 0.000 2.460 100 I HA 0.192 4.362 4.170 0.000 0.000 0.298 100 I C -0.399 175.737 176.117 0.032 0.000 0.989 100 I CA -1.050 60.284 61.300 0.057 0.000 1.173 100 I CB 1.796 39.788 38.000 -0.013 0.000 1.338 100 I HN 0.171 nan 8.210 nan 0.000 0.456 101 V N 6.337 126.242 119.914 -0.015 0.000 2.508 101 V HA 0.255 4.375 4.120 0.000 0.000 0.281 101 V C 0.344 176.388 176.094 -0.083 0.000 1.041 101 V CA -0.581 61.679 62.300 -0.068 0.000 1.016 101 V CB 0.512 32.236 31.823 -0.165 0.000 0.984 101 V HN 0.564 nan 8.190 nan 0.000 0.478 102 R N 3.268 123.729 120.500 -0.066 0.000 2.312 102 R HA 0.552 4.892 4.340 0.000 0.000 0.311 102 R C 1.045 177.326 176.300 -0.032 0.000 1.004 102 R CA 0.311 56.389 56.100 -0.038 0.000 0.902 102 R CB 1.032 31.326 30.300 -0.009 0.000 1.073 102 R HN 1.121 nan 8.270 nan 0.000 0.457 103 G N 0.860 109.647 108.800 -0.021 0.000 2.148 103 G HA2 -0.224 3.736 3.960 0.000 0.000 0.203 103 G HA3 -0.224 3.736 3.960 0.000 0.000 0.203 103 G C -0.439 174.445 174.900 -0.026 0.000 0.993 103 G CA -0.175 44.918 45.100 -0.012 0.000 0.661 103 G HN 0.397 nan 8.290 nan 0.000 0.518 104 V N 1.340 121.216 119.914 -0.063 0.000 2.443 104 V HA 0.698 4.818 4.120 0.000 0.000 0.293 104 V C 0.745 176.828 176.094 -0.018 0.000 1.021 104 V CA -0.534 61.698 62.300 -0.113 0.000 0.848 104 V CB 0.249 31.865 31.823 -0.345 0.000 0.998 104 V HN 0.606 nan 8.190 nan 0.000 0.424 105 Y N 1.706 121.986 120.300 -0.033 0.000 2.920 105 Y HA -0.320 4.230 4.550 0.000 0.000 0.465 105 Y C 1.107 176.997 175.900 -0.017 0.000 1.213 105 Y CA 0.151 58.238 58.100 -0.022 0.000 2.445 105 Y CB -0.662 37.786 38.460 -0.020 0.000 1.249 105 Y HN 0.625 nan 8.280 nan 0.000 0.635 106 D N 1.272 121.784 120.400 0.186 0.000 2.358 106 D HA 0.197 4.837 4.640 0.000 0.000 0.241 106 D C 0.296 176.627 176.300 0.052 0.000 1.094 106 D CA 1.106 55.156 54.000 0.084 0.000 0.907 106 D CB -0.261 40.578 40.800 0.064 0.000 0.893 106 D HN 0.497 nan 8.370 nan 0.000 0.528 107 A N 0.944 123.794 122.820 0.050 0.000 2.412 107 A HA 0.586 4.906 4.320 0.000 0.000 0.334 107 A C 0.649 178.241 177.584 0.013 0.000 1.419 107 A CA -0.620 51.429 52.037 0.020 0.000 0.930 107 A CB 0.451 19.454 19.000 0.004 0.000 1.149 107 A HN 0.141 nan 8.150 nan 0.000 0.515 108 A N 2.101 124.928 122.820 0.011 0.000 2.433 108 A HA 0.566 4.886 4.320 0.000 0.000 0.250 108 A C 1.084 178.684 177.584 0.025 0.000 1.113 108 A CA 0.472 52.518 52.037 0.015 0.000 0.794 108 A CB -0.250 18.754 19.000 0.007 0.000 1.067 108 A HN 1.408 nan 8.150 nan 0.000 0.510 109 G N -1.895 106.923 108.800 0.031 0.000 2.510 109 G HA2 0.474 4.434 3.960 0.000 0.000 0.280 109 G HA3 0.474 4.434 3.960 0.000 0.000 0.280 109 G C -0.560 174.381 174.900 0.067 0.000 1.386 109 G CA -0.287 44.843 45.100 0.051 0.000 1.047 109 G HN 0.887 nan 8.290 nan 0.000 0.527 110 V N 0.742 120.714 119.914 0.097 0.000 2.364 110 V HA 0.232 4.352 4.120 0.000 0.000 0.272 110 V C 0.594 176.711 176.094 0.040 0.000 1.036 110 V CA -0.732 61.618 62.300 0.083 0.000 0.880 110 V CB 1.040 32.929 31.823 0.111 0.000 0.991 110 V HN 0.693 nan 8.190 nan 0.000 0.460 111 K N 4.821 125.238 120.400 0.027 0.000 2.361 111 K HA 0.045 4.365 4.320 0.000 0.000 0.283 111 K C -0.004 176.597 176.600 0.001 0.000 1.078 111 K CA 0.441 56.736 56.287 0.013 0.000 1.041 111 K CB -0.117 32.390 32.500 0.011 0.000 0.932 111 K HN 0.803 nan 8.250 nan 0.000 0.462 112 D N 0.752 121.150 120.400 -0.004 0.000 2.765 112 D HA -0.138 4.502 4.640 0.000 0.000 0.189 112 D C -0.521 175.762 176.300 -0.028 0.000 0.939 112 D CA 0.549 54.541 54.000 -0.013 0.000 0.998 112 D CB -0.661 40.132 40.800 -0.012 0.000 1.044 112 D HN 0.535 nan 8.370 nan 0.000 0.457 113 R N 1.842 122.318 120.500 -0.040 0.000 2.538 113 R HA 0.138 4.478 4.340 0.000 0.000 0.282 113 R C 0.826 177.096 176.300 -0.049 0.000 1.009 113 R CA 0.820 56.874 56.100 -0.076 0.000 1.063 113 R CB 0.192 30.424 30.300 -0.113 0.000 0.945 113 R HN 0.190 nan 8.270 nan 0.000 0.414 114 K N 2.962 123.330 120.400 -0.054 0.000 2.447 114 K HA 0.173 4.493 4.320 0.000 0.000 0.205 114 K C 0.339 176.920 176.600 -0.030 0.000 1.059 114 K CA -0.353 55.915 56.287 -0.032 0.000 1.065 114 K CB 0.761 33.247 32.500 -0.023 0.000 0.885 114 K HN 0.362 nan 8.250 nan 0.000 0.545 115 K N 0.773 121.145 120.400 -0.048 0.000 4.623 115 K HA 0.253 4.573 4.320 0.000 0.000 0.211 115 K C 0.240 176.830 176.600 -0.017 0.000 1.111 115 K CA -0.094 56.172 56.287 -0.035 0.000 1.955 115 K CB -0.242 32.228 32.500 -0.049 0.000 2.808 115 K HN -0.243 nan 8.250 nan 0.000 0.599 116 S N 3.322 119.013 115.700 -0.015 0.000 2.670 116 S HA 0.083 4.553 4.470 0.000 0.000 0.328 116 S C 1.050 175.702 174.600 0.085 0.000 1.179 116 S CA 0.056 58.288 58.200 0.054 0.000 1.194 116 S CB -0.196 63.074 63.200 0.116 0.000 1.359 116 S HN 0.239 nan 8.310 nan 0.000 0.555 117 R N 1.431 121.975 120.500 0.074 0.000 2.189 117 R HA 0.047 4.387 4.340 0.000 0.000 0.203 117 R C 2.445 178.816 176.300 0.117 0.000 1.012 117 R CA 0.668 56.823 56.100 0.091 0.000 1.015 117 R CB -0.433 29.896 30.300 0.047 0.000 0.938 117 R HN 0.584 nan 8.270 nan 0.000 0.472 118 S N 1.424 117.182 115.700 0.096 0.000 2.387 118 S HA -0.133 4.338 4.470 0.000 0.000 0.230 118 S C 0.669 175.324 174.600 0.093 0.000 1.035 118 S CA 1.203 59.449 58.200 0.077 0.000 1.014 118 S CB 0.029 63.266 63.200 0.061 0.000 0.836 118 S HN 0.197 nan 8.310 nan 0.000 0.466 119 K N -0.473 120.019 120.400 0.154 0.000 2.118 119 K HA 0.345 4.665 4.320 0.000 0.000 0.264 119 K C -0.135 176.615 176.600 0.250 0.000 1.000 119 K CA -0.161 56.191 56.287 0.108 0.000 0.929 119 K CB 0.349 32.926 32.500 0.128 0.000 1.021 119 K HN 0.326 nan 8.250 nan 0.000 0.463 120 Y N -0.492 119.830 120.300 0.036 0.000 4.784 120 Y HA -0.264 4.286 4.550 0.000 0.000 0.278 120 Y C 0.784 176.692 175.900 0.012 0.000 0.980 120 Y CA 1.038 59.153 58.100 0.025 0.000 1.845 120 Y CB -2.142 36.333 38.460 0.025 0.000 1.177 120 Y HN 1.030 nan 8.280 nan 0.000 0.460 121 G N 1.339 110.217 108.800 0.130 0.000 2.349 121 G HA2 0.024 3.984 3.960 0.000 0.000 0.223 121 G HA3 0.024 3.984 3.960 0.000 0.000 0.223 121 G C -0.256 174.686 174.900 0.070 0.000 0.736 121 G CA 0.821 45.963 45.100 0.070 0.000 1.073 121 G HN 0.644 nan 8.290 nan 0.000 0.308 122 T N 3.488 118.080 114.554 0.064 0.000 3.032 122 T HA 0.432 4.782 4.350 0.000 0.000 0.312 122 T C 0.041 174.761 174.700 0.032 0.000 1.078 122 T CA -1.009 61.118 62.100 0.046 0.000 1.028 122 T CB 1.488 70.384 68.868 0.047 0.000 1.091 122 T HN 0.498 nan 8.240 nan 0.000 0.457 123 K N 2.012 122.425 120.400 0.023 0.000 2.326 123 K HA 0.174 4.494 4.320 0.000 0.000 0.275 123 K C 0.347 176.956 176.600 0.014 0.000 1.018 123 K CA -0.524 55.773 56.287 0.017 0.000 0.962 123 K CB 0.789 33.297 32.500 0.013 0.000 0.953 123 K HN 0.512 nan 8.250 nan 0.000 0.475 124 K N 4.883 125.290 120.400 0.013 0.000 2.319 124 K HA -0.002 4.318 4.320 0.000 0.000 0.277 124 K C -1.843 174.761 176.600 0.007 0.000 1.111 124 K CA -0.846 55.447 56.287 0.010 0.000 1.093 124 K CB -0.000 32.505 32.500 0.009 0.000 0.910 124 K HN 0.301 nan 8.250 nan 0.000 0.452 125 P HA -0.055 nan 4.420 nan 0.000 0.266 125 P C -1.017 176.284 177.300 0.003 0.000 1.195 125 P CA -0.136 62.966 63.100 0.003 0.000 0.768 125 P CB 0.789 32.489 31.700 0.001 0.000 0.838 126 K N 2.426 122.828 120.400 0.002 0.000 2.322 126 K HA 0.061 4.381 4.320 0.000 0.000 0.283 126 K C 0.947 177.548 176.600 0.002 0.000 1.042 126 K CA 0.258 56.546 56.287 0.002 0.000 0.958 126 K CB 0.166 32.667 32.500 0.002 0.000 0.984 126 K HN 0.341 nan 8.250 nan 0.000 0.473 127 E N 3.277 123.478 120.200 0.002 0.000 2.482 127 E HA 0.053 4.403 4.350 0.000 0.000 0.196 127 E C 0.284 176.885 176.600 0.001 0.000 1.047 127 E CA 0.403 56.803 56.400 0.001 0.000 0.869 127 E CB -0.135 29.566 29.700 0.001 0.000 0.836 127 E HN 0.787 nan 8.360 nan 0.000 0.520 128 A N 0.000 122.821 122.820 0.001 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.001 0.000 0.836 128 A CB 0.000 19.000 19.000 0.001 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486