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 2zm6_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 -0.002 0.000 0.726 6 T N -0.639 113.914 114.554 -0.001 0.000 2.937 6 T HA 0.103 4.453 4.350 0.000 0.000 0.316 6 T C 1.496 176.195 174.700 -0.001 0.000 1.079 6 T CA -0.422 61.677 62.100 -0.001 0.000 1.131 6 T CB 0.304 69.171 68.868 -0.001 0.000 1.000 6 T HN 0.317 nan 8.240 nan 0.000 0.549 7 I N 1.888 122.457 120.570 -0.001 0.000 2.315 7 I HA -0.192 3.978 4.170 0.000 0.000 0.251 7 I C 2.489 178.605 176.117 -0.001 0.000 1.125 7 I CA 1.635 62.934 61.300 -0.001 0.000 1.392 7 I CB -1.328 36.672 38.000 -0.001 0.000 1.065 7 I HN 0.746 nan 8.210 nan 0.000 0.424 8 N N 0.893 119.592 118.700 -0.001 0.000 2.058 8 N HA -0.200 4.540 4.740 0.000 0.000 0.191 8 N C 1.857 177.367 175.510 -0.001 0.000 1.037 8 N CA 1.360 54.409 53.050 -0.001 0.000 0.848 8 N CB -0.062 38.424 38.487 -0.001 0.000 1.021 8 N HN 0.348 nan 8.380 nan 0.000 0.422 9 Q N 0.170 119.970 119.800 -0.001 0.000 1.998 9 Q HA -0.197 4.143 4.340 0.000 0.000 0.209 9 Q C 2.046 178.045 176.000 -0.001 0.000 1.002 9 Q CA 1.402 57.205 55.803 -0.001 0.000 0.858 9 Q CB -0.554 28.183 28.738 -0.001 0.000 0.932 9 Q HN 0.428 nan 8.270 nan 0.000 0.416 10 L N 0.599 121.821 121.223 -0.001 0.000 2.270 10 L HA -0.212 4.128 4.340 0.000 0.000 0.217 10 L C 2.240 179.109 176.870 -0.001 0.000 1.107 10 L CA 0.754 55.593 54.840 -0.001 0.000 0.772 10 L CB -0.522 41.536 42.059 -0.002 0.000 0.902 10 L HN 0.152 nan 8.230 nan 0.000 0.439 11 V N -0.577 119.336 119.914 -0.001 0.000 2.278 11 V HA -0.162 3.958 4.120 0.000 0.000 0.238 11 V C 2.491 178.584 176.094 -0.001 0.000 1.039 11 V CA 1.172 63.471 62.300 -0.001 0.000 1.017 11 V CB -0.467 31.355 31.823 -0.001 0.000 0.657 11 V HN 0.366 nan 8.190 nan 0.000 0.462 12 R N 0.463 120.962 120.500 -0.001 0.000 2.112 12 R HA -0.236 4.104 4.340 0.000 0.000 0.242 12 R C 2.343 178.643 176.300 -0.001 0.000 1.137 12 R CA 1.982 58.082 56.100 -0.001 0.000 0.944 12 R CB -0.438 29.862 30.300 -0.001 0.000 0.857 12 R HN 0.491 nan 8.270 nan 0.000 0.435 13 K N -0.638 119.761 120.400 -0.001 0.000 2.044 13 K HA 0.086 4.406 4.320 0.000 0.000 0.204 13 K C 0.821 177.420 176.600 -0.001 0.000 1.045 13 K CA 0.634 56.921 56.287 -0.001 0.000 0.951 13 K CB 0.072 32.571 32.500 -0.001 0.000 0.738 13 K HN 0.356 nan 8.250 nan 0.000 0.443 14 G N 1.640 110.439 108.800 -0.001 0.000 2.716 14 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 14 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 14 G C -1.153 173.746 174.900 -0.002 0.000 1.337 14 G CA -0.881 44.218 45.100 -0.002 0.000 0.829 14 G HN 0.051 nan 8.290 nan 0.000 0.599 15 R N 1.090 121.589 120.500 -0.002 0.000 2.340 15 R HA 0.296 4.636 4.340 0.000 0.000 0.300 15 R C 0.684 176.983 176.300 -0.002 0.000 1.069 15 R CA -0.333 55.766 56.100 -0.002 0.000 0.984 15 R CB 0.602 30.900 30.300 -0.003 0.000 1.003 15 R HN 0.716 nan 8.270 nan 0.000 0.459 16 E N 2.889 123.088 120.200 -0.002 0.000 2.257 16 E HA 0.071 4.421 4.350 0.000 0.000 0.278 16 E C -0.377 176.221 176.600 -0.003 0.000 1.049 16 E CA -0.043 56.356 56.400 -0.003 0.000 0.876 16 E CB 0.946 30.644 29.700 -0.002 0.000 1.035 16 E HN 0.099 nan 8.360 nan 0.000 0.419 17 K N 1.918 122.316 120.400 -0.003 0.000 2.276 17 K HA 0.161 4.481 4.320 0.000 0.000 0.283 17 K C -0.461 176.137 176.600 -0.004 0.000 1.044 17 K CA -0.526 55.758 56.287 -0.004 0.000 0.944 17 K CB 1.094 33.592 32.500 -0.004 0.000 1.012 17 K HN 0.255 nan 8.250 nan 0.000 0.472 18 V N 4.817 124.728 119.914 -0.005 0.000 2.434 18 V HA -0.023 4.097 4.120 0.000 0.000 0.281 18 V C 0.918 177.008 176.094 -0.006 0.000 1.005 18 V CA 0.170 62.467 62.300 -0.005 0.000 1.089 18 V CB -0.597 31.222 31.823 -0.006 0.000 0.978 18 V HN 0.634 nan 8.190 nan 0.000 0.474 19 R N 4.043 124.540 120.500 -0.005 0.000 2.641 19 R HA 0.343 4.683 4.340 0.000 0.000 0.269 19 R C -0.110 176.186 176.300 -0.007 0.000 1.074 19 R CA -0.342 55.755 56.100 -0.005 0.000 1.133 19 R CB 0.834 31.132 30.300 -0.004 0.000 1.029 19 R HN 0.647 nan 8.270 nan 0.000 0.488 20 K N 2.593 122.989 120.400 -0.007 0.000 2.244 20 K HA 0.273 4.593 4.320 0.000 0.000 0.260 20 K C -0.628 175.967 176.600 -0.009 0.000 0.951 20 K CA -0.589 55.692 56.287 -0.010 0.000 0.826 20 K CB 1.962 34.456 32.500 -0.011 0.000 1.108 20 K HN 0.233 nan 8.250 nan 0.000 0.433 21 K N 1.366 121.759 120.400 -0.011 0.000 2.213 21 K HA 0.251 4.571 4.320 0.000 0.000 0.270 21 K C -0.608 175.983 176.600 -0.016 0.000 1.002 21 K CA -0.481 55.799 56.287 -0.011 0.000 0.868 21 K CB 1.651 34.143 32.500 -0.012 0.000 1.093 21 K HN 0.424 nan 8.250 nan 0.000 0.454 22 S N 2.589 118.282 115.700 -0.012 0.000 2.481 22 S HA 0.063 4.533 4.470 0.000 0.000 0.276 22 S C 0.740 175.325 174.600 -0.026 0.000 1.247 22 S CA -0.438 57.751 58.200 -0.017 0.000 1.053 22 S CB 0.634 63.832 63.200 -0.005 0.000 0.925 22 S HN 0.457 nan 8.310 nan 0.000 0.491 23 K N 1.535 121.908 120.400 -0.045 0.000 2.574 23 K HA 0.057 4.377 4.320 0.000 0.000 0.193 23 K C -0.407 176.133 176.600 -0.099 0.000 1.035 23 K CA 0.475 56.722 56.287 -0.067 0.000 0.982 23 K CB 0.012 32.462 32.500 -0.082 0.000 0.795 23 K HN 0.311 nan 8.250 nan 0.000 0.491 24 V N 1.852 121.727 119.914 -0.064 0.000 2.509 24 V HA 0.154 4.274 4.120 0.000 0.000 0.289 24 V C -2.672 173.478 176.094 0.094 0.000 1.026 24 V CA -1.406 60.861 62.300 -0.054 0.000 0.872 24 V CB 1.791 33.530 31.823 -0.140 0.000 1.017 24 V HN -0.051 nan 8.190 nan 0.000 0.436 25 P HA 0.396 nan 4.420 nan 0.000 0.225 25 P C 0.256 177.777 177.300 0.370 0.000 1.830 25 P CA 0.054 63.282 63.100 0.214 0.000 1.051 25 P CB 0.675 32.378 31.700 0.006 0.000 1.929 26 A N 1.956 124.962 122.820 0.310 0.000 3.012 26 A HA 0.234 4.554 4.320 0.000 0.000 0.295 26 A C 1.288 178.980 177.584 0.180 0.000 1.338 26 A CA -0.237 51.965 52.037 0.274 0.000 0.981 26 A CB -0.943 18.204 19.000 0.246 0.000 1.091 26 A HN 0.427 nan 8.150 nan 0.000 0.602 27 L N -1.269 120.092 121.223 0.231 0.000 3.767 27 L HA -0.401 3.939 4.340 0.000 0.000 0.053 27 L C 0.975 177.899 176.870 0.089 0.000 4.094 27 L CA 2.070 57.002 54.840 0.153 0.000 0.974 27 L CB -0.803 41.278 42.059 0.037 0.000 3.354 27 L HN 0.576 nan 8.230 nan 0.000 0.769 28 K N -0.227 120.204 120.400 0.052 0.000 2.230 28 K HA 0.117 4.437 4.320 0.000 0.000 0.253 28 K C 0.875 177.491 176.600 0.026 0.000 1.008 28 K CA 0.354 56.658 56.287 0.029 0.000 0.910 28 K CB 0.145 32.653 32.500 0.014 0.000 0.994 28 K HN 0.562 nan 8.250 nan 0.000 0.495 29 G N 0.612 109.414 108.800 0.005 0.000 3.094 29 G HA2 0.025 3.985 3.960 0.000 0.000 0.208 29 G HA3 0.025 3.985 3.960 0.000 0.000 0.208 29 G C 0.454 175.328 174.900 -0.044 0.000 1.189 29 G CA 0.056 45.148 45.100 -0.014 0.000 0.856 29 G HN 0.674 nan 8.290 nan 0.000 0.510 30 A N 0.788 123.588 122.820 -0.034 0.000 2.586 30 A HA 0.348 4.668 4.320 0.000 0.000 0.231 30 A C -0.350 177.141 177.584 -0.156 0.000 1.055 30 A CA -0.328 51.666 52.037 -0.072 0.000 0.756 30 A CB 0.576 19.567 19.000 -0.014 0.000 0.988 30 A HN 0.212 nan 8.150 nan 0.000 0.509 31 P HA 0.136 nan 4.420 nan 0.000 0.221 31 P C -0.331 176.504 177.300 -0.774 0.000 1.155 31 P CA 0.975 63.636 63.100 -0.732 0.000 0.812 31 P CB 0.117 31.061 31.700 -1.261 0.000 0.801 32 F N -2.045 117.941 119.950 0.060 0.000 2.824 32 F HA 0.689 5.216 4.527 0.000 0.000 0.330 32 F C -0.113 175.740 175.800 0.087 0.000 1.175 32 F CA -1.282 56.766 58.000 0.081 0.000 0.974 32 F CB 1.000 40.036 39.000 0.060 0.000 1.430 32 F HN -0.526 nan 8.300 nan 0.000 0.507 33 R N 0.463 121.162 120.500 0.331 0.000 2.808 33 R HA 0.355 4.695 4.340 0.000 0.000 0.254 33 R C -1.369 175.043 176.300 0.187 0.000 1.145 33 R CA -0.803 55.421 56.100 0.207 0.000 1.066 33 R CB 1.474 31.858 30.300 0.140 0.000 1.268 33 R HN 0.839 nan 8.270 nan 0.000 0.447 34 R N 1.959 122.567 120.500 0.180 0.000 2.615 34 R HA 0.761 5.101 4.340 0.000 0.000 0.270 34 R C -0.321 176.000 176.300 0.034 0.000 1.081 34 R CA -0.104 56.084 56.100 0.146 0.000 1.154 34 R CB 1.141 31.501 30.300 0.100 0.000 1.063 34 R HN 0.573 nan 8.270 nan 0.000 0.519 35 G N 0.279 109.074 108.800 -0.009 0.000 2.673 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 -1.554 173.306 174.900 -0.066 0.000 1.450 35 G CA -0.925 44.150 45.100 -0.041 0.000 0.837 35 G HN 0.447 nan 8.290 nan 0.000 0.505 36 V N 0.394 120.261 119.914 -0.078 0.000 2.465 36 V HA 0.296 4.416 4.120 0.000 0.000 0.279 36 V C 0.691 176.720 176.094 -0.108 0.000 1.045 36 V CA -0.728 61.518 62.300 -0.091 0.000 0.938 36 V CB 0.946 32.718 31.823 -0.085 0.000 0.986 36 V HN 0.923 nan 8.190 nan 0.000 0.467 37 C N 4.279 123.512 119.300 -0.112 0.000 2.676 37 C HA 0.372 4.832 4.460 0.000 0.000 0.416 37 C C 1.784 176.669 174.990 -0.175 0.000 1.299 37 C CA -0.132 58.813 59.018 -0.122 0.000 2.048 37 C CB -0.055 27.620 27.740 -0.110 0.000 2.713 37 C HN 1.059 nan 8.230 nan 0.000 0.624 38 T N 0.691 115.157 114.554 -0.148 0.000 3.286 38 T HA 0.161 4.511 4.350 0.000 0.000 0.237 38 T C 0.258 174.889 174.700 -0.116 0.000 0.969 38 T CA 0.241 62.240 62.100 -0.169 0.000 1.298 38 T CB -0.066 68.731 68.868 -0.119 0.000 1.053 38 T HN 0.472 nan 8.240 nan 0.000 0.402 39 V N 2.123 121.992 119.914 -0.075 0.000 2.715 39 V HA 0.596 4.716 4.120 0.000 0.000 0.310 39 V C -0.808 175.261 176.094 -0.041 0.000 1.054 39 V CA -0.871 61.402 62.300 -0.046 0.000 0.928 39 V CB 2.217 34.023 31.823 -0.027 0.000 1.007 39 V HN 0.215 nan 8.190 nan 0.000 0.437 40 V N 5.233 125.134 119.914 -0.023 0.000 2.284 40 V HA 0.454 4.574 4.120 0.000 0.000 0.274 40 V C 0.407 176.511 176.094 0.016 0.000 1.023 40 V CA -0.405 61.886 62.300 -0.014 0.000 0.808 40 V CB 0.746 32.571 31.823 0.004 0.000 1.035 40 V HN 0.811 nan 8.190 nan 0.000 0.445 41 R N 2.164 122.672 120.500 0.014 0.000 2.596 41 R HA 0.728 5.068 4.340 0.000 0.000 0.216 41 R C -0.398 175.925 176.300 0.038 0.000 1.348 41 R CA -0.529 55.586 56.100 0.025 0.000 1.009 41 R CB 0.942 31.254 30.300 0.021 0.000 1.947 41 R HN 0.508 nan 8.270 nan 0.000 0.526 42 T N 0.916 115.492 114.554 0.037 0.000 3.365 42 T HA 0.171 4.521 4.350 0.000 0.000 0.290 42 T C -0.744 173.982 174.700 0.044 0.000 0.941 42 T CA -0.468 61.657 62.100 0.042 0.000 1.522 42 T CB 0.754 69.641 68.868 0.032 0.000 0.865 42 T HN 0.138 nan 8.240 nan 0.000 0.572 43 V N 3.227 123.174 119.914 0.055 0.000 2.963 43 V HA 0.372 4.492 4.120 0.000 0.000 0.306 43 V C 1.333 177.459 176.094 0.054 0.000 1.077 43 V CA -0.337 61.994 62.300 0.052 0.000 1.124 43 V CB 0.871 32.730 31.823 0.061 0.000 0.987 43 V HN 0.897 nan 8.190 nan 0.000 0.487 44 T N 2.762 117.341 114.554 0.041 0.000 2.918 44 T HA 0.512 4.862 4.350 0.000 0.000 0.283 44 T C -2.356 172.366 174.700 0.036 0.000 1.001 44 T CA -1.678 60.444 62.100 0.037 0.000 1.041 44 T CB 1.424 70.308 68.868 0.027 0.000 1.028 44 T HN 0.465 nan 8.240 nan 0.000 0.511 45 P HA 0.281 nan 4.420 nan 0.000 0.285 45 P C 0.300 177.610 177.300 0.017 0.000 1.282 45 P CA -0.688 62.427 63.100 0.025 0.000 0.778 45 P CB 0.498 32.212 31.700 0.024 0.000 1.222 46 K N -0.143 120.263 120.400 0.010 0.000 2.842 46 K HA 0.162 4.482 4.320 0.000 0.000 0.310 46 K C 1.554 178.158 176.600 0.006 0.000 0.992 46 K CA -0.214 56.077 56.287 0.007 0.000 1.207 46 K CB 0.017 32.518 32.500 0.001 0.000 1.478 46 K HN 0.091 nan 8.250 nan 0.000 0.601 47 K N 0.352 120.754 120.400 0.004 0.000 1.965 47 K HA -0.136 4.184 4.320 0.000 0.000 0.218 47 K C -0.589 176.014 176.600 0.004 0.000 1.048 47 K CA 1.866 58.156 56.287 0.004 0.000 0.960 47 K CB -1.154 31.347 32.500 0.002 0.000 0.732 47 K HN 0.380 nan 8.250 nan 0.000 0.444 48 P HA -0.079 nan 4.420 nan 0.000 0.212 48 P C -0.113 177.191 177.300 0.006 0.000 1.180 48 P CA 0.951 64.054 63.100 0.004 0.000 0.902 48 P CB -0.023 31.679 31.700 0.002 0.000 0.778 49 N N 0.332 119.036 118.700 0.007 0.000 2.530 49 N HA 0.266 5.006 4.740 0.000 0.000 0.277 49 N C -0.048 175.470 175.510 0.013 0.000 1.168 49 N CA 0.279 53.335 53.050 0.010 0.000 0.979 49 N CB 0.782 39.276 38.487 0.011 0.000 1.141 49 N HN 0.147 nan 8.380 nan 0.000 0.459 50 S N -0.515 115.195 115.700 0.016 0.000 2.540 50 S HA 0.898 5.368 4.470 0.000 0.000 0.275 50 S C -0.686 173.927 174.600 0.022 0.000 1.123 50 S CA -0.472 57.739 58.200 0.019 0.000 0.907 50 S CB 2.228 65.437 63.200 0.015 0.000 1.081 50 S HN 0.822 nan 8.310 nan 0.000 0.476 51 A N 1.817 124.653 122.820 0.028 0.000 4.999 51 A HA 0.711 5.031 4.320 0.000 0.000 0.234 51 A C -2.276 175.330 177.584 0.036 0.000 0.948 51 A CA -0.729 51.327 52.037 0.031 0.000 0.605 51 A CB -0.004 19.019 19.000 0.039 0.000 1.908 51 A HN 1.186 nan 8.150 nan 0.000 0.935 52 L N 0.409 121.658 121.223 0.044 0.000 2.504 52 L HA 0.590 4.930 4.340 0.000 0.000 0.265 52 L C -0.763 176.146 176.870 0.065 0.000 0.975 52 L CA -0.396 54.472 54.840 0.046 0.000 0.864 52 L CB 1.933 44.009 42.059 0.029 0.000 1.212 52 L HN 0.574 nan 8.230 nan 0.000 0.416 53 R N 2.256 122.813 120.500 0.094 0.000 2.312 53 R HA 0.425 4.765 4.340 0.000 0.000 0.311 53 R C -0.547 175.811 176.300 0.097 0.000 1.004 53 R CA -0.593 55.594 56.100 0.145 0.000 0.902 53 R CB 1.045 31.514 30.300 0.283 0.000 1.073 53 R HN 0.308 nan 8.270 nan 0.000 0.457 54 K N 2.055 122.474 120.400 0.032 0.000 2.368 54 K HA 0.336 4.656 4.320 0.000 0.000 0.282 54 K C -0.423 176.132 176.600 -0.075 0.000 1.035 54 K CA -0.237 56.056 56.287 0.009 0.000 0.973 54 K CB 0.768 33.297 32.500 0.049 0.000 0.957 54 K HN 0.207 nan 8.250 nan 0.000 0.474 55 V N 0.244 120.148 119.914 -0.017 0.000 3.182 55 V HA 0.804 4.924 4.120 0.000 0.000 0.308 55 V C -1.089 174.971 176.094 -0.057 0.000 1.240 55 V CA -1.288 60.993 62.300 -0.032 0.000 1.063 55 V CB 2.028 33.881 31.823 0.051 0.000 1.076 55 V HN 0.855 nan 8.190 nan 0.000 0.446 56 A N 0.873 123.658 122.820 -0.059 0.000 2.488 56 A HA 0.751 5.071 4.320 0.000 0.000 0.298 56 A C -0.989 176.565 177.584 -0.050 0.000 1.044 56 A CA -0.740 51.252 52.037 -0.075 0.000 0.693 56 A CB 1.609 20.534 19.000 -0.126 0.000 1.272 56 A HN 0.730 nan 8.150 nan 0.000 0.402 57 K N 1.177 121.545 120.400 -0.054 0.000 2.227 57 K HA 0.592 4.912 4.320 0.000 0.000 0.280 57 K C -1.042 175.517 176.600 -0.069 0.000 1.041 57 K CA -0.338 55.918 56.287 -0.051 0.000 0.905 57 K CB 1.603 34.076 32.500 -0.045 0.000 1.068 57 K HN 0.445 nan 8.250 nan 0.000 0.470 58 V N 3.140 123.013 119.914 -0.070 0.000 2.638 58 V HA 0.377 4.497 4.120 0.000 0.000 0.306 58 V C -0.376 175.676 176.094 -0.069 0.000 1.052 58 V CA -1.060 61.195 62.300 -0.075 0.000 0.885 58 V CB 1.728 33.508 31.823 -0.071 0.000 0.999 58 V HN 0.710 nan 8.190 nan 0.000 0.424 59 R N 4.167 124.627 120.500 -0.068 0.000 2.207 59 R HA 0.670 5.010 4.340 0.000 0.000 0.334 59 R C -0.955 175.312 176.300 -0.054 0.000 1.013 59 R CA -0.408 55.658 56.100 -0.056 0.000 0.858 59 R CB 0.611 30.874 30.300 -0.062 0.000 1.094 59 R HN 0.743 nan 8.270 nan 0.000 0.457 60 L N 2.208 123.401 121.223 -0.050 0.000 2.569 60 L HA 0.344 4.684 4.340 0.000 0.000 0.247 60 L C 1.338 178.173 176.870 -0.059 0.000 1.135 60 L CA -0.756 54.056 54.840 -0.048 0.000 0.812 60 L CB 1.100 43.136 42.059 -0.039 0.000 1.431 60 L HN 0.639 nan 8.230 nan 0.000 0.499 61 T N -1.793 112.732 114.554 -0.048 0.000 3.054 61 T HA -0.043 4.307 4.350 0.000 0.000 0.259 61 T C 1.657 176.306 174.700 -0.084 0.000 1.092 61 T CA 1.013 63.083 62.100 -0.050 0.000 1.121 61 T CB 0.042 68.899 68.868 -0.019 0.000 0.912 61 T HN 0.692 nan 8.240 nan 0.000 0.489 62 S N 0.254 115.884 115.700 -0.117 0.000 2.470 62 S HA 0.371 4.841 4.470 0.000 0.000 0.225 62 S C 1.927 176.300 174.600 -0.379 0.000 1.006 62 S CA 0.601 58.676 58.200 -0.209 0.000 0.934 62 S CB 0.058 63.150 63.200 -0.180 0.000 0.778 62 S HN 0.620 nan 8.310 nan 0.000 0.517 63 G N 0.247 108.860 108.800 -0.311 0.000 2.612 63 G HA2 -0.156 3.804 3.960 0.000 0.000 0.200 63 G HA3 -0.156 3.804 3.960 0.000 0.000 0.200 63 G C -0.092 174.682 174.900 -0.209 0.000 1.053 63 G CA -0.419 44.498 45.100 -0.304 0.000 0.707 63 G HN 0.528 nan 8.290 nan 0.000 0.497 64 Y N 2.248 122.528 120.300 -0.034 0.000 2.411 64 Y HA 0.521 5.071 4.550 0.000 0.000 0.333 64 Y C 0.731 176.588 175.900 -0.071 0.000 1.186 64 Y CA -0.234 57.838 58.100 -0.047 0.000 1.381 64 Y CB 0.589 39.020 38.460 -0.049 0.000 1.273 64 Y HN 0.124 nan 8.280 nan 0.000 0.546 65 E N 3.335 123.592 120.200 0.095 0.000 2.028 65 E HA 0.320 4.670 4.350 0.000 0.000 0.266 65 E C -0.586 176.005 176.600 -0.015 0.000 0.962 65 E CA -0.593 55.814 56.400 0.012 0.000 0.784 65 E CB 0.794 30.494 29.700 -0.001 0.000 1.114 65 E HN 0.522 nan 8.360 nan 0.000 0.414 66 V N 0.212 120.086 119.914 -0.067 0.000 3.302 66 V HA 0.581 4.701 4.120 0.000 0.000 0.316 66 V C 0.195 176.238 176.094 -0.086 0.000 1.111 66 V CA -0.693 61.538 62.300 -0.115 0.000 1.029 66 V CB 1.868 33.507 31.823 -0.306 0.000 1.170 66 V HN 0.343 nan 8.190 nan 0.000 0.452 67 T N 1.764 116.287 114.554 -0.052 0.000 2.772 67 T HA 0.793 5.143 4.350 0.000 0.000 0.288 67 T C -0.175 174.567 174.700 0.071 0.000 0.994 67 T CA 0.202 62.308 62.100 0.010 0.000 0.951 67 T CB 0.849 69.742 68.868 0.041 0.000 0.933 67 T HN 1.285 nan 8.240 nan 0.000 0.447 68 A N 3.221 126.075 122.820 0.056 0.000 2.356 68 A HA 0.781 5.101 4.320 0.000 0.000 0.323 68 A C -1.426 176.201 177.584 0.072 0.000 1.119 68 A CA -0.748 51.356 52.037 0.112 0.000 0.790 68 A CB 1.063 20.113 19.000 0.082 0.000 1.273 68 A HN 0.781 nan 8.150 nan 0.000 0.452 69 Y N 0.951 121.159 120.300 -0.153 0.000 2.335 69 Y HA 0.653 5.203 4.550 0.000 0.000 0.323 69 Y C -0.313 175.415 175.900 -0.288 0.000 1.224 69 Y CA -0.700 57.226 58.100 -0.289 0.000 1.241 69 Y CB 1.075 39.225 38.460 -0.517 0.000 1.235 69 Y HN 0.503 nan 8.280 nan 0.000 0.492 70 I N 7.764 127.797 120.570 -0.895 0.000 2.464 70 I HA 0.340 4.510 4.170 0.000 0.000 0.277 70 I C -2.469 173.272 176.117 -0.626 0.000 1.040 70 I CA -2.043 58.926 61.300 -0.552 0.000 1.153 70 I CB 0.944 38.743 38.000 -0.336 0.000 1.274 70 I HN 0.415 nan 8.210 nan 0.000 0.469 71 P HA 0.450 nan 4.420 nan 0.000 0.274 71 P C 0.139 177.542 177.300 0.172 0.000 1.256 71 P CA 0.213 63.373 63.100 0.099 0.000 0.795 71 P CB 1.266 33.153 31.700 0.312 0.000 1.038 72 G N 0.169 109.137 108.800 0.281 0.000 2.674 72 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 72 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 72 G C 0.420 175.355 174.900 0.057 0.000 1.195 72 G CA -0.480 44.731 45.100 0.185 0.000 0.776 72 G HN 0.458 nan 8.290 nan 0.000 0.654 73 E N -0.266 119.931 120.200 -0.005 0.000 2.333 73 E HA 0.197 4.547 4.350 0.000 0.000 0.198 73 E C 1.314 177.893 176.600 -0.036 0.000 1.007 73 E CA 1.190 57.576 56.400 -0.023 0.000 0.845 73 E CB 0.100 29.773 29.700 -0.046 0.000 0.766 73 E HN 1.371 nan 8.360 nan 0.000 0.507 74 G N 0.219 109.000 108.800 -0.032 0.000 2.498 74 G HA2 0.139 4.099 3.960 0.000 0.000 0.301 74 G HA3 0.139 4.099 3.960 0.000 0.000 0.301 74 G C -0.779 174.096 174.900 -0.043 0.000 1.577 74 G CA -0.761 44.282 45.100 -0.094 0.000 0.868 74 G HN 0.152 nan 8.290 nan 0.000 0.599 75 H N -0.089 118.965 119.070 -0.026 0.000 3.463 75 H HA 0.715 5.271 4.556 0.000 0.000 0.213 75 H C -0.179 175.141 175.328 -0.014 0.000 1.629 75 H CA -0.108 55.928 56.048 -0.021 0.000 1.681 75 H CB 1.676 31.415 29.762 -0.039 0.000 1.239 75 H HN 0.635 nan 8.280 nan 0.000 0.948 76 N N -0.096 118.825 118.700 0.369 0.000 2.570 76 N HA 0.131 4.871 4.740 0.000 0.000 0.261 76 N C -1.617 174.022 175.510 0.215 0.000 1.540 76 N CA -0.311 52.877 53.050 0.231 0.000 0.959 76 N CB -0.776 37.770 38.487 0.097 0.000 1.449 76 N HN 0.465 nan 8.380 nan 0.000 0.519 77 L N 0.560 121.969 121.223 0.311 0.000 2.255 77 L HA 0.432 4.772 4.340 0.000 0.000 0.289 77 L C 0.653 177.541 176.870 0.030 0.000 1.046 77 L CA -0.441 54.390 54.840 -0.014 0.000 0.816 77 L CB 1.164 43.004 42.059 -0.365 0.000 1.197 77 L HN 0.143 nan 8.230 nan 0.000 0.427 78 Q N 1.374 121.189 119.800 0.025 0.000 2.173 78 Q HA 0.145 4.485 4.340 0.000 0.000 0.186 78 Q C 0.725 176.731 176.000 0.010 0.000 1.018 78 Q CA -0.534 55.288 55.803 0.032 0.000 1.064 78 Q CB 1.515 30.278 28.738 0.041 0.000 1.130 78 Q HN 0.588 nan 8.270 nan 0.000 0.553 79 E N 0.193 120.412 120.200 0.032 0.000 1.997 79 E HA -0.212 4.138 4.350 0.000 0.000 0.201 79 E C 0.981 177.559 176.600 -0.038 0.000 1.011 79 E CA 1.212 57.622 56.400 0.017 0.000 0.847 79 E CB -0.013 29.748 29.700 0.101 0.000 0.787 79 E HN 0.466 nan 8.360 nan 0.000 0.472 80 H N 0.433 119.490 119.070 -0.021 0.000 2.669 80 H HA 0.084 4.640 4.556 0.000 0.000 0.297 80 H C 0.085 175.391 175.328 -0.037 0.000 1.071 80 H CA 0.112 56.142 56.048 -0.029 0.000 1.182 80 H CB -0.206 29.540 29.762 -0.026 0.000 1.343 80 H HN 0.097 nan 8.280 nan 0.000 0.582 81 S N 0.265 115.978 115.700 0.021 0.000 2.579 81 S HA 0.198 4.668 4.470 0.000 0.000 0.275 81 S C 0.530 175.106 174.600 -0.040 0.000 1.345 81 S CA -0.727 57.471 58.200 -0.004 0.000 1.031 81 S CB 2.007 65.201 63.200 -0.009 0.000 0.892 81 S HN -0.011 nan 8.310 nan 0.000 0.529 82 V N 2.445 122.325 119.914 -0.057 0.000 2.644 82 V HA 0.734 4.854 4.120 0.000 0.000 0.295 82 V C 0.258 176.320 176.094 -0.053 0.000 1.053 82 V CA -0.231 62.000 62.300 -0.116 0.000 0.987 82 V CB 1.544 33.214 31.823 -0.255 0.000 1.006 82 V HN 0.881 nan 8.190 nan 0.000 0.472 83 V N 4.894 124.795 119.914 -0.022 0.000 3.112 83 V HA 0.721 4.841 4.120 0.000 0.000 0.310 83 V C -1.901 174.326 176.094 0.221 0.000 1.364 83 V CA -0.630 61.731 62.300 0.102 0.000 1.058 83 V CB 2.434 34.267 31.823 0.018 0.000 1.079 83 V HN 0.680 nan 8.190 nan 0.000 0.463 84 L N 1.760 123.093 121.223 0.183 0.000 2.388 84 L HA 0.738 5.078 4.340 0.000 0.000 0.264 84 L C -1.082 175.844 176.870 0.094 0.000 0.998 84 L CA -0.153 54.780 54.840 0.155 0.000 0.817 84 L CB 1.898 43.982 42.059 0.042 0.000 1.338 84 L HN 0.596 nan 8.230 nan 0.000 0.414 85 I N 3.801 124.466 120.570 0.159 0.000 2.465 85 I HA 0.461 4.631 4.170 0.000 0.000 0.291 85 I C 0.635 176.978 176.117 0.377 0.000 1.014 85 I CA -0.473 60.967 61.300 0.233 0.000 1.093 85 I CB 1.973 40.116 38.000 0.239 0.000 1.267 85 I HN 0.728 nan 8.210 nan 0.000 0.431 86 R N 4.368 125.085 120.500 0.361 0.000 2.225 86 R HA 0.469 4.809 4.340 0.000 0.000 0.194 86 R C 0.533 176.984 176.300 0.252 0.000 0.957 86 R CA 0.426 56.785 56.100 0.431 0.000 1.042 86 R CB 0.500 30.980 30.300 0.300 0.000 1.004 86 R HN 0.784 nan 8.270 nan 0.000 0.509 87 G N -0.268 108.664 108.800 0.220 0.000 3.402 87 G HA2 0.235 4.195 3.960 0.000 0.000 0.686 87 G HA3 0.235 4.195 3.960 0.000 0.000 0.686 87 G C -0.130 174.718 174.900 -0.087 0.000 0.983 87 G CA -0.489 44.613 45.100 0.004 0.000 0.821 87 G HN 0.790 nan 8.290 nan 0.000 0.500 88 G N 2.297 111.034 108.800 -0.105 0.000 2.902 88 G HA2 0.566 4.526 3.960 0.000 0.000 0.293 88 G HA3 0.566 4.526 3.960 0.000 0.000 0.293 88 G C 0.064 174.938 174.900 -0.044 0.000 3.296 88 G CA -0.383 44.614 45.100 -0.172 0.000 0.614 88 G HN 0.776 nan 8.290 nan 0.000 0.354 89 R N -0.335 120.127 120.500 -0.064 0.000 2.829 89 R HA 0.255 4.595 4.340 0.000 0.000 0.267 89 R C -0.134 176.170 176.300 0.006 0.000 0.985 89 R CA 0.285 56.374 56.100 -0.018 0.000 1.128 89 R CB 0.573 30.843 30.300 -0.051 0.000 1.010 89 R HN 0.235 nan 8.270 nan 0.000 0.449 90 V N 2.121 122.029 119.914 -0.011 0.000 2.482 90 V HA 0.059 4.179 4.120 0.000 0.000 0.295 90 V C 0.779 176.839 176.094 -0.057 0.000 1.026 90 V CA -0.712 61.547 62.300 -0.069 0.000 0.856 90 V CB 1.535 33.243 31.823 -0.192 0.000 1.001 90 V HN 0.744 nan 8.190 nan 0.000 0.424 91 K N 4.544 124.912 120.400 -0.053 0.000 1.971 91 K HA -0.204 4.116 4.320 0.000 0.000 0.221 91 K C 1.456 178.036 176.600 -0.032 0.000 1.050 91 K CA 2.662 58.926 56.287 -0.037 0.000 0.967 91 K CB -0.227 32.254 32.500 -0.032 0.000 0.733 91 K HN 0.838 nan 8.250 nan 0.000 0.445 92 D N 0.267 120.645 120.400 -0.036 0.000 2.348 92 D HA -0.081 4.559 4.640 0.000 0.000 0.248 92 D C -0.266 176.023 176.300 -0.018 0.000 1.142 92 D CA 0.459 54.446 54.000 -0.022 0.000 0.904 92 D CB -0.306 40.485 40.800 -0.015 0.000 0.901 92 D HN 0.292 nan 8.370 nan 0.000 0.523 93 L N 0.246 121.453 121.223 -0.027 0.000 2.514 93 L HA 0.320 4.660 4.340 0.000 0.000 0.257 93 L C -2.627 174.246 176.870 0.006 0.000 1.101 93 L CA -1.928 52.908 54.840 -0.007 0.000 0.911 93 L CB 2.128 44.177 42.059 -0.017 0.000 1.162 93 L HN -0.316 nan 8.230 nan 0.000 0.477 94 P HA 0.065 nan 4.420 nan 0.000 0.264 94 P C 1.003 178.322 177.300 0.031 0.000 1.183 94 P CA 0.865 63.975 63.100 0.017 0.000 0.763 94 P CB 0.799 32.507 31.700 0.014 0.000 0.807 95 G N 1.393 110.215 108.800 0.036 0.000 2.184 95 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 95 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 95 G C 0.081 175.037 174.900 0.094 0.000 0.975 95 G CA 0.121 45.254 45.100 0.055 0.000 0.642 95 G HN 0.522 nan 8.290 nan 0.000 0.536 96 V N 1.105 121.074 119.914 0.091 0.000 2.247 96 V HA 0.387 4.507 4.120 0.000 0.000 0.262 96 V C 1.372 177.557 176.094 0.152 0.000 1.096 96 V CA -0.015 62.367 62.300 0.138 0.000 0.895 96 V CB 0.613 32.500 31.823 0.107 0.000 1.141 96 V HN 0.411 nan 8.190 nan 0.000 0.478 97 R N 1.643 122.281 120.500 0.229 0.000 2.280 97 R HA 0.237 4.577 4.340 0.000 0.000 0.195 97 R C -0.168 176.051 176.300 -0.135 0.000 0.935 97 R CA 0.450 56.563 56.100 0.023 0.000 1.033 97 R CB 0.256 30.493 30.300 -0.105 0.000 0.964 97 R HN 0.575 nan 8.270 nan 0.000 0.489 98 Y N -1.200 119.188 120.300 0.146 0.000 2.772 98 Y HA 0.483 5.033 4.550 0.000 0.000 0.324 98 Y C 0.102 176.218 175.900 0.359 0.000 1.169 98 Y CA -1.279 56.941 58.100 0.200 0.000 1.198 98 Y CB 0.655 39.201 38.460 0.143 0.000 1.402 98 Y HN -0.182 nan 8.280 nan 0.000 0.577 99 H N -1.053 118.187 119.070 0.284 0.000 3.017 99 H HA 0.540 5.096 4.556 0.000 0.000 0.346 99 H C -1.506 173.908 175.328 0.143 0.000 1.286 99 H CA -0.772 55.397 56.048 0.202 0.000 1.120 99 H CB 1.670 31.523 29.762 0.151 0.000 1.860 99 H HN 0.439 nan 8.280 nan 0.000 0.542 100 I N 2.260 122.927 120.570 0.162 0.000 2.321 100 I HA 0.195 4.365 4.170 0.000 0.000 0.291 100 I C -0.318 175.823 176.117 0.040 0.000 0.998 100 I CA -0.910 60.431 61.300 0.069 0.000 1.227 100 I CB 1.235 39.224 38.000 -0.019 0.000 1.368 100 I HN 0.223 nan 8.210 nan 0.000 0.466 101 V N 7.563 127.469 119.914 -0.012 0.000 2.421 101 V HA 0.155 4.275 4.120 0.000 0.000 0.271 101 V C 0.741 176.782 176.094 -0.089 0.000 1.031 101 V CA -0.373 61.865 62.300 -0.104 0.000 1.032 101 V CB -0.452 31.210 31.823 -0.267 0.000 1.009 101 V HN 0.649 nan 8.190 nan 0.000 0.477 102 R N 3.525 123.984 120.500 -0.069 0.000 2.438 102 R HA 0.494 4.834 4.340 0.000 0.000 0.287 102 R C 1.324 177.596 176.300 -0.046 0.000 1.077 102 R CA 0.553 56.634 56.100 -0.031 0.000 1.034 102 R CB 0.895 31.208 30.300 0.022 0.000 0.993 102 R HN 1.065 nan 8.270 nan 0.000 0.459 103 G N 1.226 110.008 108.800 -0.030 0.000 2.213 103 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 103 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 103 G C -0.160 174.689 174.900 -0.085 0.000 0.992 103 G CA -0.304 44.773 45.100 -0.039 0.000 0.632 103 G HN 0.446 nan 8.290 nan 0.000 0.511 104 V N 1.381 121.213 119.914 -0.137 0.000 2.384 104 V HA 0.746 4.866 4.120 0.000 0.000 0.287 104 V C 0.543 176.528 176.094 -0.181 0.000 1.020 104 V CA 0.105 62.240 62.300 -0.275 0.000 0.850 104 V CB 0.091 31.650 31.823 -0.439 0.000 0.987 104 V HN 0.579 nan 8.190 nan 0.000 0.436 105 Y N 1.801 122.081 120.300 -0.033 0.000 2.930 105 Y HA -0.273 4.277 4.550 0.000 0.000 0.464 105 Y C 0.900 176.790 175.900 -0.017 0.000 1.220 105 Y CA 0.064 58.150 58.100 -0.023 0.000 2.414 105 Y CB -0.633 37.811 38.460 -0.026 0.000 1.261 105 Y HN 0.549 nan 8.280 nan 0.000 0.637 106 D N 1.504 122.029 120.400 0.209 0.000 2.325 106 D HA 0.347 4.987 4.640 0.000 0.000 0.234 106 D C -0.126 176.213 176.300 0.065 0.000 1.122 106 D CA 1.025 55.080 54.000 0.091 0.000 0.850 106 D CB -0.094 40.731 40.800 0.042 0.000 0.921 106 D HN 0.523 nan 8.370 nan 0.000 0.513 107 A N 0.594 123.458 122.820 0.072 0.000 2.287 107 A HA 0.679 4.999 4.320 0.000 0.000 0.317 107 A C 0.211 177.818 177.584 0.038 0.000 1.220 107 A CA -0.612 51.449 52.037 0.039 0.000 0.835 107 A CB 1.210 20.223 19.000 0.021 0.000 1.180 107 A HN 0.129 nan 8.150 nan 0.000 0.500 108 A N 1.854 124.701 122.820 0.045 0.000 2.272 108 A HA 0.737 5.057 4.320 0.000 0.000 0.275 108 A C 0.761 178.374 177.584 0.048 0.000 1.096 108 A CA 0.129 52.191 52.037 0.042 0.000 0.822 108 A CB 0.260 19.286 19.000 0.043 0.000 1.088 108 A HN 1.615 nan 8.150 nan 0.000 0.495 109 G N -0.828 107.999 108.800 0.045 0.000 2.420 109 G HA2 0.487 4.447 3.960 0.000 0.000 0.284 109 G HA3 0.487 4.447 3.960 0.000 0.000 0.284 109 G C -0.212 174.729 174.900 0.069 0.000 1.177 109 G CA -0.435 44.704 45.100 0.065 0.000 0.841 109 G HN 0.840 nan 8.290 nan 0.000 0.527 110 V N 1.776 121.747 119.914 0.095 0.000 2.599 110 V HA 0.037 4.157 4.120 0.000 0.000 0.300 110 V C 0.769 176.875 176.094 0.019 0.000 1.034 110 V CA 0.082 62.412 62.300 0.050 0.000 1.115 110 V CB 0.185 32.020 31.823 0.021 0.000 0.934 110 V HN 0.633 nan 8.190 nan 0.000 0.485 111 K N 2.952 123.356 120.400 0.005 0.000 2.126 111 K HA 0.267 4.587 4.320 0.000 0.000 0.257 111 K C 0.162 176.752 176.600 -0.017 0.000 1.007 111 K CA -0.445 55.840 56.287 -0.002 0.000 0.928 111 K CB 0.299 32.797 32.500 -0.002 0.000 1.013 111 K HN 0.770 nan 8.250 nan 0.000 0.473 112 D N 0.767 121.157 120.400 -0.017 0.000 2.907 112 D HA -0.158 4.482 4.640 0.000 0.000 0.226 112 D C -0.660 175.616 176.300 -0.042 0.000 1.141 112 D CA 0.910 54.895 54.000 -0.026 0.000 0.779 112 D CB -0.442 40.341 40.800 -0.028 0.000 1.095 112 D HN 0.325 nan 8.370 nan 0.000 0.430 113 R N 0.370 120.845 120.500 -0.042 0.000 2.294 113 R HA 0.350 4.690 4.340 0.000 0.000 0.319 113 R C 1.165 177.443 176.300 -0.036 0.000 0.984 113 R CA -0.254 55.807 56.100 -0.065 0.000 0.861 113 R CB 1.058 31.307 30.300 -0.084 0.000 1.104 113 R HN 0.085 nan 8.270 nan 0.000 0.451 114 K N 1.661 122.038 120.400 -0.039 0.000 2.447 114 K HA 0.208 4.528 4.320 0.000 0.000 0.205 114 K C 0.589 177.182 176.600 -0.012 0.000 1.059 114 K CA -0.259 56.017 56.287 -0.019 0.000 1.065 114 K CB 1.094 33.584 32.500 -0.017 0.000 0.885 114 K HN 0.226 nan 8.250 nan 0.000 0.545 115 K N 0.682 121.070 120.400 -0.020 0.000 4.643 115 K HA 0.241 4.561 4.320 0.000 0.000 0.226 115 K C 0.499 177.117 176.600 0.031 0.000 1.147 115 K CA -0.125 56.161 56.287 -0.002 0.000 1.941 115 K CB -0.318 32.172 32.500 -0.017 0.000 2.803 115 K HN -0.278 nan 8.250 nan 0.000 0.590 116 S N 3.244 118.977 115.700 0.055 0.000 3.988 116 S HA 0.088 4.558 4.470 0.000 0.000 0.180 116 S C 1.147 175.881 174.600 0.224 0.000 1.242 116 S CA 0.113 58.400 58.200 0.144 0.000 0.947 116 S CB -0.482 62.856 63.200 0.230 0.000 1.519 116 S HN 0.211 nan 8.310 nan 0.000 0.439 117 R N 1.016 121.595 120.500 0.132 0.000 2.115 117 R HA -0.073 4.267 4.340 0.000 0.000 0.230 117 R C 2.592 178.971 176.300 0.131 0.000 1.111 117 R CA 1.098 57.281 56.100 0.137 0.000 0.976 117 R CB -0.432 29.910 30.300 0.069 0.000 0.870 117 R HN 0.506 nan 8.270 nan 0.000 0.445 118 S N 0.775 116.530 115.700 0.090 0.000 2.389 118 S HA -0.180 4.290 4.470 0.000 0.000 0.231 118 S C 0.644 175.258 174.600 0.024 0.000 1.052 118 S CA 1.455 59.683 58.200 0.047 0.000 1.053 118 S CB 0.059 63.280 63.200 0.035 0.000 0.886 118 S HN 0.209 nan 8.310 nan 0.000 0.456 119 K N -1.377 119.046 120.400 0.038 0.000 2.132 119 K HA 0.414 4.734 4.320 0.000 0.000 0.241 119 K C -0.026 176.538 176.600 -0.059 0.000 1.000 119 K CA -0.236 55.960 56.287 -0.152 0.000 0.911 119 K CB 0.332 32.612 32.500 -0.367 0.000 1.093 119 K HN 0.308 nan 8.250 nan 0.000 0.460 120 Y N -0.889 119.422 120.300 0.019 0.000 4.894 120 Y HA -0.256 4.294 4.550 0.000 0.000 0.270 120 Y C 0.973 176.873 175.900 -0.000 0.000 0.930 120 Y CA 0.751 58.861 58.100 0.017 0.000 1.814 120 Y CB -2.109 36.364 38.460 0.022 0.000 1.235 120 Y HN 1.021 nan 8.280 nan 0.000 0.480 121 G N 1.182 110.017 108.800 0.059 0.000 2.390 121 G HA2 -0.243 3.717 3.960 0.000 0.000 0.299 121 G HA3 -0.243 3.717 3.960 0.000 0.000 0.299 121 G C 0.473 175.401 174.900 0.047 0.000 1.002 121 G CA 1.142 46.257 45.100 0.026 0.000 0.979 121 G HN 1.132 nan 8.290 nan 0.000 0.513 122 T N -3.153 111.447 114.554 0.077 0.000 2.865 122 T HA 0.743 5.093 4.350 0.000 0.000 0.302 122 T C 0.239 174.959 174.700 0.033 0.000 1.078 122 T CA -0.278 61.855 62.100 0.054 0.000 0.942 122 T CB 1.877 70.779 68.868 0.057 0.000 1.387 122 T HN 0.180 nan 8.240 nan 0.000 0.557 123 K N -0.110 120.304 120.400 0.024 0.000 2.443 123 K HA 0.417 4.737 4.320 0.000 0.000 0.251 123 K C -0.849 175.760 176.600 0.014 0.000 0.972 123 K CA -1.081 55.215 56.287 0.016 0.000 0.833 123 K CB 2.086 34.592 32.500 0.010 0.000 1.317 123 K HN 0.632 nan 8.250 nan 0.000 0.441 124 K N 3.763 124.170 120.400 0.012 0.000 2.361 124 K HA 0.049 4.369 4.320 0.000 0.000 0.283 124 K C -1.867 174.737 176.600 0.007 0.000 1.078 124 K CA -0.678 55.615 56.287 0.010 0.000 1.041 124 K CB -0.115 32.390 32.500 0.009 0.000 0.932 124 K HN 0.268 nan 8.250 nan 0.000 0.462 125 P HA 0.070 nan 4.420 nan 0.000 0.274 125 P C -0.967 176.335 177.300 0.003 0.000 1.260 125 P CA -0.207 62.895 63.100 0.003 0.000 0.793 125 P CB 0.685 32.386 31.700 0.002 0.000 1.048 126 K N 0.438 120.839 120.400 0.002 0.000 2.156 126 K HA 0.477 4.797 4.320 0.000 0.000 0.250 126 K C -0.125 176.476 176.600 0.001 0.000 0.955 126 K CA -0.469 55.819 56.287 0.002 0.000 0.855 126 K CB 1.475 33.975 32.500 0.002 0.000 1.101 126 K HN 0.690 nan 8.250 nan 0.000 0.434 127 E N -0.111 120.090 120.200 0.001 0.000 3.419 127 E HA 0.419 4.769 4.350 0.000 0.000 0.330 127 E C -2.099 174.502 176.600 0.001 0.000 1.127 127 E CA -0.833 55.568 56.400 0.001 0.000 0.899 127 E CB 0.120 29.820 29.700 0.000 0.000 1.169 127 E HN 0.644 nan 8.360 nan 0.000 0.498 128 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 19.001 19.000 0.002 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486