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 2vqf_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 -1.514 113.039 114.554 -0.001 0.000 2.726 6 T HA 0.263 4.613 4.350 0.000 0.000 0.294 6 T C 1.289 175.989 174.700 -0.001 0.000 1.013 6 T CA -0.588 61.512 62.100 -0.001 0.000 0.996 6 T CB 0.376 69.244 68.868 -0.001 0.000 1.016 6 T HN 0.245 nan 8.240 nan 0.000 0.529 7 I N 1.238 121.807 120.570 -0.001 0.000 2.202 7 I HA -0.087 4.083 4.170 0.000 0.000 0.242 7 I C 2.596 178.713 176.117 -0.001 0.000 1.091 7 I CA 1.412 62.711 61.300 -0.001 0.000 1.368 7 I CB -1.874 36.126 38.000 -0.001 0.000 1.058 7 I HN 0.767 nan 8.210 nan 0.000 0.410 8 N N 0.988 119.688 118.700 -0.001 0.000 2.091 8 N HA -0.253 4.487 4.740 0.000 0.000 0.193 8 N C 1.870 177.379 175.510 -0.001 0.000 1.021 8 N CA 1.664 54.714 53.050 -0.001 0.000 0.862 8 N CB -0.007 38.480 38.487 -0.001 0.000 1.018 8 N HN 0.392 nan 8.380 nan 0.000 0.429 9 Q N -0.317 119.483 119.800 -0.001 0.000 2.020 9 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 9 Q C 2.167 178.167 176.000 -0.001 0.000 0.982 9 Q CA 1.186 56.988 55.803 -0.001 0.000 0.838 9 Q CB -0.210 28.528 28.738 -0.001 0.000 0.899 9 Q HN 0.440 nan 8.270 nan 0.000 0.423 10 L N 0.318 121.540 121.223 -0.001 0.000 2.191 10 L HA -0.170 4.170 4.340 0.000 0.000 0.212 10 L C 2.213 179.082 176.870 -0.001 0.000 1.103 10 L CA 0.593 55.432 54.840 -0.001 0.000 0.769 10 L CB -0.246 41.812 42.059 -0.001 0.000 0.908 10 L HN 0.114 nan 8.230 nan 0.000 0.438 11 V N -0.690 119.223 119.914 -0.001 0.000 2.667 11 V HA -0.170 3.950 4.120 0.000 0.000 0.252 11 V C 2.410 178.504 176.094 -0.001 0.000 1.065 11 V CA 1.396 63.695 62.300 -0.001 0.000 1.083 11 V CB -0.577 31.245 31.823 -0.001 0.000 0.692 11 V HN 0.427 nan 8.190 nan 0.000 0.468 12 R N 0.212 120.712 120.500 -0.000 0.000 2.087 12 R HA 0.085 4.425 4.340 0.000 0.000 0.216 12 R C 2.148 178.448 176.300 -0.000 0.000 1.114 12 R CA 0.807 56.907 56.100 -0.000 0.000 1.002 12 R CB -0.057 30.243 30.300 -0.000 0.000 0.903 12 R HN 0.442 nan 8.270 nan 0.000 0.445 13 K N -0.349 120.051 120.400 -0.000 0.000 2.350 13 K HA 0.195 4.515 4.320 0.000 0.000 0.196 13 K C 0.698 177.298 176.600 -0.000 0.000 1.084 13 K CA 0.487 56.773 56.287 -0.000 0.000 0.967 13 K CB 0.761 33.261 32.500 -0.000 0.000 0.950 13 K HN 0.238 nan 8.250 nan 0.000 0.512 14 G N 2.289 111.089 108.800 -0.001 0.000 2.888 14 G HA2 -0.233 3.727 3.960 0.000 0.000 0.441 14 G HA3 -0.233 3.727 3.960 0.000 0.000 0.441 14 G C -0.876 174.024 174.900 -0.001 0.000 1.461 14 G CA -0.709 44.390 45.100 -0.001 0.000 0.897 14 G HN 0.055 nan 8.290 nan 0.000 0.547 15 R N 0.498 120.998 120.500 -0.001 0.000 2.560 15 R HA 0.444 4.784 4.340 0.000 0.000 0.270 15 R C 0.673 176.972 176.300 -0.001 0.000 1.074 15 R CA -0.288 55.811 56.100 -0.001 0.000 1.140 15 R CB 1.031 31.330 30.300 -0.002 0.000 1.073 15 R HN 0.856 nan 8.270 nan 0.000 0.527 16 E N 1.943 122.142 120.200 -0.001 0.000 2.166 16 E HA 0.199 4.549 4.350 0.000 0.000 0.275 16 E C -0.893 175.706 176.600 -0.002 0.000 0.941 16 E CA -0.627 55.772 56.400 -0.001 0.000 0.784 16 E CB 1.069 30.768 29.700 -0.001 0.000 1.115 16 E HN 0.225 nan 8.360 nan 0.000 0.399 17 K N 2.227 122.626 120.400 -0.002 0.000 2.326 17 K HA 0.154 4.474 4.320 0.000 0.000 0.275 17 K C -0.503 176.095 176.600 -0.003 0.000 1.018 17 K CA -0.516 55.770 56.287 -0.002 0.000 0.962 17 K CB 1.307 33.805 32.500 -0.002 0.000 0.953 17 K HN 0.347 nan 8.250 nan 0.000 0.475 18 V N 5.240 125.152 119.914 -0.004 0.000 2.439 18 V HA 0.051 4.171 4.120 0.000 0.000 0.271 18 V C 0.704 176.795 176.094 -0.004 0.000 1.040 18 V CA -0.130 62.167 62.300 -0.004 0.000 1.002 18 V CB 0.159 31.979 31.823 -0.005 0.000 1.000 18 V HN 0.607 nan 8.190 nan 0.000 0.477 19 R N 4.093 124.591 120.500 -0.003 0.000 2.528 19 R HA 0.541 4.881 4.340 0.000 0.000 0.271 19 R C -0.455 175.842 176.300 -0.004 0.000 1.056 19 R CA -0.775 55.323 56.100 -0.003 0.000 1.117 19 R CB 1.008 31.307 30.300 -0.001 0.000 1.085 19 R HN 0.438 nan 8.270 nan 0.000 0.530 20 K N 2.074 122.471 120.400 -0.005 0.000 2.426 20 K HA 0.321 4.641 4.320 0.000 0.000 0.254 20 K C -0.534 176.062 176.600 -0.006 0.000 0.936 20 K CA -0.630 55.653 56.287 -0.007 0.000 0.801 20 K CB 2.197 34.690 32.500 -0.011 0.000 1.139 20 K HN 0.371 nan 8.250 nan 0.000 0.424 21 K N 0.876 121.272 120.400 -0.005 0.000 2.174 21 K HA 0.222 4.542 4.320 0.000 0.000 0.275 21 K C 0.476 177.071 176.600 -0.008 0.000 1.015 21 K CA -0.270 56.016 56.287 -0.002 0.000 0.933 21 K CB 1.286 33.787 32.500 0.001 0.000 1.025 21 K HN 0.450 nan 8.250 nan 0.000 0.463 22 S N 1.242 116.939 115.700 -0.005 0.000 2.603 22 S HA 0.115 4.585 4.470 0.000 0.000 0.268 22 S C 0.564 175.151 174.600 -0.022 0.000 1.317 22 S CA -0.367 57.824 58.200 -0.015 0.000 1.012 22 S CB 0.527 63.721 63.200 -0.010 0.000 0.926 22 S HN 0.510 nan 8.310 nan 0.000 0.539 23 K N 1.656 122.029 120.400 -0.045 0.000 2.355 23 K HA 0.255 4.575 4.320 0.000 0.000 0.198 23 K C -0.513 176.018 176.600 -0.116 0.000 1.039 23 K CA 0.287 56.528 56.287 -0.077 0.000 1.075 23 K CB 0.786 33.229 32.500 -0.094 0.000 0.870 23 K HN 0.414 nan 8.250 nan 0.000 0.540 24 V N 2.914 122.793 119.914 -0.059 0.000 2.384 24 V HA 0.197 4.317 4.120 0.000 0.000 0.257 24 V C -2.612 173.529 176.094 0.077 0.000 0.969 24 V CA -1.238 61.063 62.300 0.001 0.000 0.910 24 V CB 1.263 33.084 31.823 -0.004 0.000 1.150 24 V HN -0.133 nan 8.190 nan 0.000 0.481 25 P HA 0.171 nan 4.420 nan 0.000 0.232 25 P C 0.936 178.089 177.300 -0.246 0.000 1.738 25 P CA 0.259 63.321 63.100 -0.063 0.000 0.948 25 P CB 0.202 31.881 31.700 -0.036 0.000 1.943 26 A N 1.293 124.066 122.820 -0.078 0.000 2.310 26 A HA 0.156 4.476 4.320 0.000 0.000 0.230 26 A C 0.716 178.207 177.584 -0.156 0.000 1.294 26 A CA -0.098 51.861 52.037 -0.129 0.000 0.898 26 A CB -1.223 17.787 19.000 0.017 0.000 0.917 26 A HN 0.386 nan 8.150 nan 0.000 0.491 27 L N -2.003 119.100 121.223 -0.200 0.000 0.682 27 L HA -0.335 4.005 4.340 0.000 0.000 0.356 27 L C 1.132 177.970 176.870 -0.053 0.000 1.072 27 L CA 1.560 56.332 54.840 -0.114 0.000 1.223 27 L CB -0.325 41.678 42.059 -0.092 0.000 0.117 27 L HN 0.701 nan 8.230 nan 0.000 0.110 28 K N 0.885 121.272 120.400 -0.021 0.000 2.801 28 K HA -0.295 4.025 4.320 0.000 0.000 0.235 28 K C 1.138 177.725 176.600 -0.023 0.000 0.899 28 K CA 1.461 57.741 56.287 -0.011 0.000 0.670 28 K CB -1.724 30.775 32.500 -0.001 0.000 1.251 28 K HN 1.796 nan 8.250 nan 0.000 0.485 29 G N -1.225 107.556 108.800 -0.032 0.000 2.249 29 G HA2 -0.405 3.555 3.960 0.000 0.000 0.273 29 G HA3 -0.405 3.555 3.960 0.000 0.000 0.273 29 G C 0.387 175.252 174.900 -0.057 0.000 0.995 29 G CA 1.102 46.178 45.100 -0.041 0.000 0.671 29 G HN 1.095 nan 8.290 nan 0.000 0.539 30 A N 0.871 123.664 122.820 -0.045 0.000 2.624 30 A HA 0.342 4.662 4.320 0.000 0.000 0.231 30 A C 0.487 178.004 177.584 -0.112 0.000 1.034 30 A CA 0.620 52.629 52.037 -0.047 0.000 0.754 30 A CB 0.329 19.325 19.000 -0.007 0.000 0.953 30 A HN 0.337 nan 8.150 nan 0.000 0.509 31 P HA -0.044 nan 4.420 nan 0.000 0.218 31 P C -0.088 176.734 177.300 -0.796 0.000 1.149 31 P CA 1.335 64.130 63.100 -0.507 0.000 0.817 31 P CB -0.013 31.366 31.700 -0.535 0.000 0.785 32 F N -1.946 118.008 119.950 0.007 0.000 2.631 32 F HA 0.634 5.161 4.527 0.000 0.000 0.308 32 F C 0.283 176.090 175.800 0.012 0.000 1.097 32 F CA -1.103 56.904 58.000 0.012 0.000 0.952 32 F CB 1.474 40.474 39.000 -0.001 0.000 1.307 32 F HN -0.433 nan 8.300 nan 0.000 0.450 33 R N 1.020 121.652 120.500 0.219 0.000 2.621 33 R HA 0.486 4.826 4.340 0.000 0.000 0.284 33 R C -1.229 175.148 176.300 0.128 0.000 0.998 33 R CA -0.799 55.371 56.100 0.116 0.000 0.895 33 R CB 2.056 32.363 30.300 0.012 0.000 1.195 33 R HN 0.744 nan 8.270 nan 0.000 0.450 34 R N 1.552 122.133 120.500 0.135 0.000 2.404 34 R HA 0.745 5.085 4.340 0.000 0.000 0.291 34 R C -0.678 175.666 176.300 0.074 0.000 1.025 34 R CA -0.259 55.938 56.100 0.161 0.000 0.991 34 R CB 1.242 31.654 30.300 0.187 0.000 1.053 34 R HN 0.797 nan 8.270 nan 0.000 0.479 35 G N 1.157 109.996 108.800 0.066 0.000 2.687 35 G HA2 0.481 4.441 3.960 0.000 0.000 0.291 35 G HA3 0.481 4.441 3.960 0.000 0.000 0.291 35 G C -1.768 173.148 174.900 0.027 0.000 1.420 35 G CA -0.514 44.605 45.100 0.032 0.000 0.796 35 G HN 0.455 nan 8.290 nan 0.000 0.485 36 V N -0.395 119.534 119.914 0.025 0.000 2.680 36 V HA 0.393 4.513 4.120 0.000 0.000 0.309 36 V C 0.202 176.319 176.094 0.038 0.000 1.052 36 V CA -0.766 61.554 62.300 0.034 0.000 0.908 36 V CB 1.471 33.320 31.823 0.044 0.000 1.001 36 V HN 0.999 nan 8.190 nan 0.000 0.431 37 C N 3.076 122.396 119.300 0.033 0.000 2.652 37 C HA 0.382 4.842 4.460 0.000 0.000 0.412 37 C C 1.804 176.793 174.990 -0.002 0.000 1.294 37 C CA -0.033 58.990 59.018 0.008 0.000 2.127 37 C CB 0.194 27.929 27.740 -0.008 0.000 2.691 37 C HN 1.055 nan 8.230 nan 0.000 0.615 38 T N 1.222 115.769 114.554 -0.012 0.000 3.535 38 T HA 0.132 4.482 4.350 0.000 0.000 0.223 38 T C 0.639 175.307 174.700 -0.054 0.000 0.933 38 T CA 0.446 62.534 62.100 -0.019 0.000 1.445 38 T CB -0.046 68.824 68.868 0.002 0.000 1.286 38 T HN 0.534 nan 8.240 nan 0.000 0.436 39 V N 1.212 121.107 119.914 -0.031 0.000 3.234 39 V HA 0.579 4.699 4.120 0.000 0.000 0.317 39 V C -0.208 175.870 176.094 -0.027 0.000 1.081 39 V CA -0.686 61.595 62.300 -0.032 0.000 1.037 39 V CB 1.784 33.598 31.823 -0.015 0.000 1.148 39 V HN 0.216 nan 8.190 nan 0.000 0.453 40 V N 1.401 121.305 119.914 -0.016 0.000 2.637 40 V HA 0.287 4.407 4.120 0.000 0.000 0.296 40 V C 0.501 176.602 176.094 0.013 0.000 1.118 40 V CA -0.266 62.034 62.300 -0.001 0.000 1.230 40 V CB 0.243 32.091 31.823 0.042 0.000 1.360 40 V HN 0.827 nan 8.190 nan 0.000 0.620 41 R N 0.599 121.098 120.500 -0.002 0.000 3.228 41 R HA 0.461 4.801 4.340 0.000 0.000 0.219 41 R C -0.144 176.160 176.300 0.008 0.000 1.071 41 R CA 0.444 56.547 56.100 0.006 0.000 1.103 41 R CB 0.565 30.868 30.300 0.005 0.000 0.854 41 R HN 0.454 nan 8.270 nan 0.000 0.479 42 T N -0.178 114.383 114.554 0.013 0.000 2.942 42 T HA 0.436 4.786 4.350 0.000 0.000 0.327 42 T C -1.520 173.196 174.700 0.026 0.000 1.360 42 T CA -0.644 61.468 62.100 0.019 0.000 1.055 42 T CB 1.869 70.751 68.868 0.025 0.000 1.261 42 T HN 0.283 nan 8.240 nan 0.000 0.485 43 V N 1.626 121.563 119.914 0.038 0.000 3.102 43 V HA 0.766 4.886 4.120 0.000 0.000 0.312 43 V C 0.172 176.292 176.094 0.043 0.000 1.135 43 V CA -1.136 61.189 62.300 0.041 0.000 1.022 43 V CB 2.256 34.109 31.823 0.050 0.000 1.056 43 V HN 1.056 nan 8.190 nan 0.000 0.436 44 T N 0.498 115.073 114.554 0.034 0.000 2.767 44 T HA 0.606 4.956 4.350 0.000 0.000 0.288 44 T C -2.458 172.260 174.700 0.029 0.000 0.963 44 T CA -1.659 60.459 62.100 0.030 0.000 1.019 44 T CB 1.227 70.108 68.868 0.022 0.000 0.923 44 T HN 0.432 nan 8.240 nan 0.000 0.468 45 P HA 0.255 nan 4.420 nan 0.000 0.273 45 P C 0.154 177.462 177.300 0.013 0.000 1.250 45 P CA -0.715 62.397 63.100 0.020 0.000 0.793 45 P CB 0.706 32.417 31.700 0.019 0.000 1.011 46 K N 0.382 120.786 120.400 0.007 0.000 3.283 46 K HA 0.323 4.643 4.320 0.000 0.000 0.249 46 K C 1.172 177.774 176.600 0.003 0.000 1.008 46 K CA -0.626 55.665 56.287 0.005 0.000 1.687 46 K CB -0.415 32.087 32.500 0.003 0.000 2.788 46 K HN -0.000 nan 8.250 nan 0.000 0.849 47 K N 0.404 120.804 120.400 0.001 0.000 2.463 47 K HA -0.236 4.084 4.320 0.000 0.000 0.142 47 K C -1.434 175.166 176.600 0.001 0.000 0.694 47 K CA 2.454 58.741 56.287 -0.000 0.000 0.875 47 K CB -1.215 31.283 32.500 -0.003 0.000 0.380 47 K HN 0.739 nan 8.250 nan 0.000 1.004 48 P HA 0.315 nan 4.420 nan 0.000 0.290 48 P C -1.559 175.743 177.300 0.004 0.000 1.806 48 P CA -0.129 62.972 63.100 0.002 0.000 1.273 48 P CB 0.292 31.993 31.700 0.001 0.000 1.863 49 N N -0.589 118.114 118.700 0.005 0.000 2.453 49 N HA 0.579 5.319 4.740 0.000 0.000 0.290 49 N C -1.239 174.278 175.510 0.011 0.000 1.250 49 N CA -0.715 52.340 53.050 0.008 0.000 0.815 49 N CB 1.735 40.226 38.487 0.007 0.000 1.381 49 N HN -0.120 nan 8.380 nan 0.000 0.510 50 S N -0.017 115.692 115.700 0.015 0.000 2.592 50 S HA 0.766 5.236 4.470 0.000 0.000 0.275 50 S C -1.797 172.817 174.600 0.023 0.000 1.169 50 S CA -0.248 57.962 58.200 0.017 0.000 0.958 50 S CB 1.001 64.209 63.200 0.014 0.000 1.095 50 S HN 0.845 nan 8.310 nan 0.000 0.471 51 A N 3.273 126.110 122.820 0.028 0.000 2.395 51 A HA 0.466 4.786 4.320 0.000 0.000 0.296 51 A C -2.212 175.397 177.584 0.041 0.000 0.983 51 A CA -0.784 51.274 52.037 0.035 0.000 0.581 51 A CB 0.153 19.178 19.000 0.043 0.000 1.426 51 A HN 0.795 nan 8.150 nan 0.000 0.503 52 L N 1.265 122.515 121.223 0.046 0.000 2.589 52 L HA 0.383 4.723 4.340 0.000 0.000 0.244 52 L C 0.091 176.999 176.870 0.064 0.000 1.159 52 L CA -0.739 54.130 54.840 0.047 0.000 1.074 52 L CB 0.280 42.360 42.059 0.034 0.000 1.391 52 L HN 0.574 nan 8.230 nan 0.000 0.423 53 R N 1.386 121.943 120.500 0.095 0.000 2.538 53 R HA 0.072 4.412 4.340 0.000 0.000 0.282 53 R C -0.161 176.172 176.300 0.055 0.000 1.009 53 R CA 0.027 56.223 56.100 0.160 0.000 1.063 53 R CB 0.014 30.486 30.300 0.287 0.000 0.945 53 R HN 0.089 nan 8.270 nan 0.000 0.414 54 K N 2.185 122.531 120.400 -0.089 0.000 2.273 54 K HA 0.252 4.572 4.320 0.000 0.000 0.287 54 K C -0.296 176.102 176.600 -0.337 0.000 1.089 54 K CA -0.179 55.991 56.287 -0.195 0.000 0.909 54 K CB 0.765 33.137 32.500 -0.214 0.000 1.123 54 K HN 0.244 nan 8.250 nan 0.000 0.473 55 V N 0.721 120.540 119.914 -0.159 0.000 3.369 55 V HA 0.883 5.003 4.120 0.000 0.000 0.301 55 V C -0.473 175.545 176.094 -0.126 0.000 1.184 55 V CA -1.087 61.142 62.300 -0.118 0.000 1.013 55 V CB 1.782 33.605 31.823 0.001 0.000 1.230 55 V HN 0.706 nan 8.190 nan 0.000 0.464 56 A N 0.766 123.546 122.820 -0.067 0.000 2.518 56 A HA 0.612 4.932 4.320 0.000 0.000 0.295 56 A C -1.137 176.440 177.584 -0.012 0.000 1.052 56 A CA -0.707 51.298 52.037 -0.054 0.000 0.824 56 A CB 1.055 20.002 19.000 -0.088 0.000 1.325 56 A HN 0.578 nan 8.150 nan 0.000 0.394 57 K N 0.873 121.271 120.400 -0.003 0.000 2.322 57 K HA 0.557 4.877 4.320 0.000 0.000 0.283 57 K C -0.594 176.010 176.600 0.008 0.000 1.042 57 K CA 0.351 56.645 56.287 0.011 0.000 0.958 57 K CB 0.905 33.412 32.500 0.011 0.000 0.984 57 K HN 0.525 nan 8.250 nan 0.000 0.473 58 V N 4.077 123.999 119.914 0.012 0.000 2.656 58 V HA 0.428 4.548 4.120 0.000 0.000 0.307 58 V C -0.489 175.615 176.094 0.016 0.000 1.051 58 V CA -0.991 61.315 62.300 0.010 0.000 0.893 58 V CB 1.833 33.655 31.823 -0.001 0.000 0.999 58 V HN 0.644 nan 8.190 nan 0.000 0.426 59 R N 4.386 124.901 120.500 0.024 0.000 2.233 59 R HA 0.489 4.829 4.340 0.000 0.000 0.334 59 R C -0.838 175.482 176.300 0.033 0.000 1.037 59 R CA -0.583 55.536 56.100 0.032 0.000 0.920 59 R CB 0.368 30.686 30.300 0.031 0.000 1.137 59 R HN 0.535 nan 8.270 nan 0.000 0.492 60 L N 2.884 124.134 121.223 0.045 0.000 2.466 60 L HA 0.131 4.471 4.340 0.000 0.000 0.257 60 L C 2.035 178.935 176.870 0.050 0.000 1.189 60 L CA 0.337 55.200 54.840 0.038 0.000 0.813 60 L CB 0.936 43.005 42.059 0.018 0.000 1.118 60 L HN 0.777 nan 8.230 nan 0.000 0.471 61 T N -3.032 111.545 114.554 0.039 0.000 2.867 61 T HA -0.112 4.238 4.350 0.000 0.000 0.268 61 T C 1.296 176.030 174.700 0.057 0.000 1.057 61 T CA 1.003 63.126 62.100 0.038 0.000 1.136 61 T CB -0.374 68.514 68.868 0.033 0.000 0.874 61 T HN 0.600 nan 8.240 nan 0.000 0.466 62 S N 1.203 116.944 115.700 0.068 0.000 2.954 62 S HA 0.378 4.848 4.470 0.000 0.000 0.234 62 S C 1.545 176.284 174.600 0.230 0.000 0.978 62 S CA -0.061 58.203 58.200 0.107 0.000 1.045 62 S CB -1.411 61.807 63.200 0.030 0.000 0.807 62 S HN 1.193 nan 8.310 nan 0.000 0.508 63 G N 0.310 109.199 108.800 0.148 0.000 2.356 63 G HA2 -0.287 3.673 3.960 0.000 0.000 0.296 63 G HA3 -0.287 3.673 3.960 0.000 0.000 0.296 63 G C -0.329 174.637 174.900 0.111 0.000 1.022 63 G CA 0.371 45.533 45.100 0.104 0.000 0.961 63 G HN 0.611 nan 8.290 nan 0.000 0.510 64 Y N -1.067 119.221 120.300 -0.021 0.000 2.570 64 Y HA 0.611 5.161 4.550 0.000 0.000 0.345 64 Y C -0.041 175.838 175.900 -0.034 0.000 1.014 64 Y CA -1.198 56.885 58.100 -0.029 0.000 1.063 64 Y CB 2.132 40.561 38.460 -0.051 0.000 1.272 64 Y HN 0.159 nan 8.280 nan 0.000 0.477 65 E N 1.537 121.807 120.200 0.117 0.000 2.279 65 E HA 0.583 4.933 4.350 0.000 0.000 0.252 65 E C -1.522 175.129 176.600 0.085 0.000 0.894 65 E CA -0.592 55.846 56.400 0.063 0.000 0.785 65 E CB 1.663 31.374 29.700 0.018 0.000 1.237 65 E HN 0.422 nan 8.360 nan 0.000 0.418 66 V N -0.819 119.130 119.914 0.059 0.000 3.087 66 V HA 0.780 4.900 4.120 0.000 0.000 0.306 66 V C -0.004 176.129 176.094 0.066 0.000 1.187 66 V CA -1.232 61.113 62.300 0.076 0.000 0.999 66 V CB 1.815 33.677 31.823 0.065 0.000 1.049 66 V HN 0.593 nan 8.190 nan 0.000 0.431 67 T N 0.239 114.860 114.554 0.112 0.000 2.869 67 T HA 0.799 5.149 4.350 0.000 0.000 0.295 67 T C -0.006 174.787 174.700 0.156 0.000 0.987 67 T CA 0.265 62.427 62.100 0.102 0.000 1.109 67 T CB 1.107 70.032 68.868 0.094 0.000 0.932 67 T HN 2.130 nan 8.240 nan 0.000 0.518 68 A N 3.023 125.906 122.820 0.106 0.000 2.381 68 A HA 0.559 4.879 4.320 0.000 0.000 0.299 68 A C -0.869 176.748 177.584 0.055 0.000 1.049 68 A CA -0.975 51.144 52.037 0.136 0.000 0.715 68 A CB 0.877 19.953 19.000 0.127 0.000 1.222 68 A HN 0.885 nan 8.150 nan 0.000 0.428 69 Y N 2.157 122.387 120.300 -0.116 0.000 2.578 69 Y HA 0.371 4.921 4.550 0.000 0.000 0.339 69 Y C 0.148 175.937 175.900 -0.185 0.000 1.231 69 Y CA 0.331 58.296 58.100 -0.224 0.000 1.461 69 Y CB 0.399 38.576 38.460 -0.473 0.000 1.323 69 Y HN 0.516 nan 8.280 nan 0.000 0.590 70 I N 8.681 128.707 120.570 -0.907 0.000 2.503 70 I HA 0.246 4.416 4.170 0.000 0.000 0.277 70 I C -2.235 173.508 176.117 -0.622 0.000 1.078 70 I CA -2.049 58.900 61.300 -0.585 0.000 1.184 70 I CB 0.573 38.203 38.000 -0.617 0.000 1.353 70 I HN 0.443 nan 8.210 nan 0.000 0.490 71 P HA 0.274 nan 4.420 nan 0.000 0.271 71 P C 0.275 177.730 177.300 0.259 0.000 1.233 71 P CA 0.590 63.895 63.100 0.342 0.000 0.789 71 P CB 1.146 33.212 31.700 0.610 0.000 0.951 72 G N 1.839 110.784 108.800 0.242 0.000 2.619 72 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 72 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 72 G C 0.645 175.528 174.900 -0.029 0.000 1.256 72 G CA 0.213 45.295 45.100 -0.030 0.000 0.826 72 G HN 0.544 nan 8.290 nan 0.000 0.619 73 E N -0.451 119.697 120.200 -0.085 0.000 2.058 73 E HA 0.333 4.683 4.350 0.000 0.000 0.194 73 E C 1.434 178.037 176.600 0.004 0.000 0.997 73 E CA 1.740 58.116 56.400 -0.040 0.000 0.801 73 E CB -0.181 29.482 29.700 -0.062 0.000 0.746 73 E HN 1.969 nan 8.360 nan 0.000 0.450 74 G N -0.447 108.366 108.800 0.021 0.000 2.732 74 G HA2 0.490 4.450 3.960 0.000 0.000 0.296 74 G HA3 0.490 4.450 3.960 0.000 0.000 0.296 74 G C -1.151 173.794 174.900 0.076 0.000 1.448 74 G CA -0.412 44.713 45.100 0.042 0.000 0.911 74 G HN 0.331 nan 8.290 nan 0.000 0.528 75 H N -0.482 118.568 119.070 -0.034 0.000 3.117 75 H HA 0.607 5.163 4.556 0.000 0.000 0.288 75 H C -0.564 174.754 175.328 -0.018 0.000 1.604 75 H CA -0.663 55.371 56.048 -0.023 0.000 1.488 75 H CB 1.616 31.358 29.762 -0.033 0.000 1.813 75 H HN 0.534 nan 8.280 nan 0.000 0.817 76 N N 0.321 119.049 118.700 0.048 0.000 2.595 76 N HA 0.139 4.879 4.740 0.000 0.000 0.291 76 N C -1.206 174.357 175.510 0.088 0.000 1.706 76 N CA -0.222 52.818 53.050 -0.016 0.000 0.867 76 N CB 0.059 38.549 38.487 0.005 0.000 1.414 76 N HN 0.385 nan 8.380 nan 0.000 0.492 77 L N 1.277 122.665 121.223 0.276 0.000 2.264 77 L HA 0.352 4.692 4.340 0.000 0.000 0.287 77 L C 0.717 177.665 176.870 0.129 0.000 1.039 77 L CA -0.432 54.534 54.840 0.210 0.000 0.829 77 L CB 1.188 43.361 42.059 0.190 0.000 1.211 77 L HN 0.033 nan 8.230 nan 0.000 0.427 78 Q N 1.349 121.179 119.800 0.050 0.000 2.315 78 Q HA 0.083 4.423 4.340 0.000 0.000 0.166 78 Q C 0.992 176.965 176.000 -0.045 0.000 1.056 78 Q CA -0.368 55.435 55.803 0.001 0.000 1.061 78 Q CB 0.854 29.587 28.738 -0.008 0.000 1.981 78 Q HN 0.591 nan 8.270 nan 0.000 0.530 79 E N -0.161 119.956 120.200 -0.138 0.000 2.033 79 E HA -0.141 4.209 4.350 0.000 0.000 0.189 79 E C 0.732 177.141 176.600 -0.317 0.000 0.979 79 E CA 0.700 56.928 56.400 -0.286 0.000 0.802 79 E CB 0.202 29.602 29.700 -0.501 0.000 0.763 79 E HN 0.452 nan 8.360 nan 0.000 0.449 80 H N 0.590 119.665 119.070 0.008 0.000 2.640 80 H HA 0.277 4.833 4.556 0.000 0.000 0.312 80 H C -0.398 174.931 175.328 0.001 0.000 1.110 80 H CA -0.103 55.946 56.048 0.001 0.000 1.098 80 H CB 0.030 29.790 29.762 -0.004 0.000 1.485 80 H HN -0.057 nan 8.280 nan 0.000 0.526 81 S N 1.210 116.949 115.700 0.066 0.000 2.528 81 S HA 0.150 4.620 4.470 0.000 0.000 0.277 81 S C 0.725 175.356 174.600 0.051 0.000 1.297 81 S CA -0.554 57.681 58.200 0.058 0.000 1.052 81 S CB 1.580 64.811 63.200 0.052 0.000 0.917 81 S HN 0.067 nan 8.310 nan 0.000 0.492 82 V N 4.719 124.654 119.914 0.036 0.000 2.455 82 V HA 0.374 4.494 4.120 0.000 0.000 0.273 82 V C 0.324 176.479 176.094 0.102 0.000 1.045 82 V CA -0.175 62.125 62.300 -0.001 0.000 0.976 82 V CB 0.936 32.683 31.823 -0.127 0.000 0.993 82 V HN 0.641 nan 8.190 nan 0.000 0.475 83 V N 6.395 126.395 119.914 0.142 0.000 3.141 83 V HA 0.718 4.838 4.120 0.000 0.000 0.312 83 V C -1.308 174.975 176.094 0.315 0.000 1.157 83 V CA -0.908 61.524 62.300 0.221 0.000 1.041 83 V CB 2.433 34.319 31.823 0.106 0.000 1.071 83 V HN 0.724 nan 8.190 nan 0.000 0.441 84 L N 4.329 125.671 121.223 0.197 0.000 2.325 84 L HA 0.626 4.966 4.340 0.000 0.000 0.281 84 L C -0.731 176.195 176.870 0.093 0.000 1.004 84 L CA -0.147 54.757 54.840 0.105 0.000 0.823 84 L CB 1.393 43.333 42.059 -0.197 0.000 1.236 84 L HN 0.509 nan 8.230 nan 0.000 0.415 85 I N 5.175 125.827 120.570 0.136 0.000 2.472 85 I HA 0.351 4.521 4.170 0.000 0.000 0.290 85 I C 1.058 177.354 176.117 0.300 0.000 1.016 85 I CA -0.006 61.393 61.300 0.165 0.000 1.348 85 I CB 1.485 39.511 38.000 0.043 0.000 1.417 85 I HN 0.807 nan 8.210 nan 0.000 0.521 86 R N 3.316 124.019 120.500 0.339 0.000 2.521 86 R HA 0.397 4.737 4.340 0.000 0.000 0.289 86 R C 0.456 176.883 176.300 0.213 0.000 0.936 86 R CA 0.214 56.534 56.100 0.367 0.000 1.089 86 R CB 0.408 30.979 30.300 0.452 0.000 1.348 86 R HN 0.730 nan 8.270 nan 0.000 0.536 87 G N -0.260 108.735 108.800 0.325 0.000 3.277 87 G HA2 0.261 4.221 3.960 0.000 0.000 0.684 87 G HA3 0.261 4.221 3.960 0.000 0.000 0.684 87 G C -0.040 174.868 174.900 0.013 0.000 0.923 87 G CA -0.345 44.852 45.100 0.162 0.000 0.779 87 G HN 0.916 nan 8.290 nan 0.000 0.508 88 G N 2.102 110.891 108.800 -0.018 0.000 1.834 88 G HA2 0.656 4.616 3.960 0.000 0.000 0.247 88 G HA3 0.656 4.616 3.960 0.000 0.000 0.247 88 G C -0.080 174.877 174.900 0.096 0.000 1.691 88 G CA 0.341 45.409 45.100 -0.054 0.000 0.922 88 G HN 1.675 nan 8.290 nan 0.000 0.682 89 R N -0.050 120.432 120.500 -0.030 0.000 2.896 89 R HA 0.672 5.012 4.340 0.000 0.000 0.283 89 R C -0.745 175.581 176.300 0.043 0.000 1.201 89 R CA -0.386 55.698 56.100 -0.028 0.000 1.178 89 R CB 0.648 30.901 30.300 -0.078 0.000 1.152 89 R HN 0.436 nan 8.270 nan 0.000 0.590 90 V N 1.288 121.180 119.914 -0.037 0.000 2.439 90 V HA 0.113 4.233 4.120 0.000 0.000 0.277 90 V C 0.795 176.839 176.094 -0.084 0.000 1.008 90 V CA -0.801 61.435 62.300 -0.107 0.000 0.846 90 V CB 1.228 32.899 31.823 -0.253 0.000 1.031 90 V HN 0.841 nan 8.190 nan 0.000 0.441 91 K N 1.633 121.994 120.400 -0.065 0.000 2.227 91 K HA -0.259 4.061 4.320 0.000 0.000 0.208 91 K C 1.263 177.838 176.600 -0.042 0.000 1.045 91 K CA 2.213 58.472 56.287 -0.048 0.000 0.931 91 K CB 0.167 32.643 32.500 -0.041 0.000 0.721 91 K HN 0.684 nan 8.250 nan 0.000 0.469 92 D N -0.109 120.258 120.400 -0.054 0.000 2.149 92 D HA -0.013 4.627 4.640 0.000 0.000 0.206 92 D C 0.521 176.811 176.300 -0.018 0.000 0.967 92 D CA 0.624 54.603 54.000 -0.034 0.000 0.848 92 D CB 0.120 40.898 40.800 -0.036 0.000 0.998 92 D HN 0.180 nan 8.370 nan 0.000 0.474 93 L N 1.850 123.061 121.223 -0.020 0.000 2.352 93 L HA 0.400 4.740 4.340 0.000 0.000 0.272 93 L C -2.386 174.488 176.870 0.008 0.000 1.109 93 L CA -1.899 52.945 54.840 0.007 0.000 0.952 93 L CB 0.659 42.738 42.059 0.033 0.000 1.314 93 L HN -0.319 nan 8.230 nan 0.000 0.427 94 P HA 0.070 nan 4.420 nan 0.000 0.265 94 P C 1.073 178.388 177.300 0.024 0.000 1.187 94 P CA 0.810 63.915 63.100 0.009 0.000 0.766 94 P CB 0.974 32.679 31.700 0.009 0.000 0.820 95 G N 0.713 109.530 108.800 0.028 0.000 2.279 95 G HA2 -0.203 3.757 3.960 0.000 0.000 0.223 95 G HA3 -0.203 3.757 3.960 0.000 0.000 0.223 95 G C -0.107 174.838 174.900 0.076 0.000 1.015 95 G CA -0.097 45.035 45.100 0.053 0.000 0.621 95 G HN 0.542 nan 8.290 nan 0.000 0.506 96 V N 1.352 121.301 119.914 0.058 0.000 2.385 96 V HA 0.612 4.732 4.120 0.000 0.000 0.269 96 V C 1.033 177.141 176.094 0.024 0.000 1.043 96 V CA 0.155 62.504 62.300 0.082 0.000 0.906 96 V CB 1.144 33.012 31.823 0.076 0.000 0.995 96 V HN 0.417 nan 8.190 nan 0.000 0.467 97 R N 2.675 123.177 120.500 0.003 0.000 2.549 97 R HA 0.364 4.704 4.340 0.000 0.000 0.344 97 R C -0.925 175.032 176.300 -0.571 0.000 0.979 97 R CA -0.067 55.847 56.100 -0.310 0.000 1.140 97 R CB 0.679 30.680 30.300 -0.498 0.000 1.377 97 R HN 0.690 nan 8.270 nan 0.000 0.541 98 Y N -1.566 118.806 120.300 0.120 0.000 2.644 98 Y HA 0.480 5.030 4.550 0.000 0.000 0.338 98 Y C -0.229 175.818 175.900 0.245 0.000 1.119 98 Y CA -1.353 56.851 58.100 0.173 0.000 1.060 98 Y CB 1.165 39.688 38.460 0.106 0.000 1.294 98 Y HN -0.132 nan 8.280 nan 0.000 0.472 99 H N 0.063 119.286 119.070 0.254 0.000 2.690 99 H HA 0.573 5.129 4.556 0.000 0.000 0.368 99 H C -1.230 174.196 175.328 0.163 0.000 1.150 99 H CA -0.764 55.410 56.048 0.210 0.000 1.174 99 H CB 1.540 31.403 29.762 0.168 0.000 1.684 99 H HN 0.412 nan 8.280 nan 0.000 0.538 100 I N 1.879 122.567 120.570 0.197 0.000 2.472 100 I HA 0.064 4.234 4.170 0.000 0.000 0.290 100 I C -0.135 176.051 176.117 0.114 0.000 1.016 100 I CA -0.185 61.183 61.300 0.114 0.000 1.348 100 I CB 1.104 39.121 38.000 0.028 0.000 1.417 100 I HN 0.323 nan 8.210 nan 0.000 0.521 101 V N 7.339 127.286 119.914 0.055 0.000 2.313 101 V HA 0.226 4.346 4.120 0.000 0.000 0.252 101 V C 0.489 176.572 176.094 -0.018 0.000 1.112 101 V CA -0.870 61.428 62.300 -0.004 0.000 0.984 101 V CB -0.543 31.206 31.823 -0.123 0.000 1.157 101 V HN 0.500 nan 8.190 nan 0.000 0.493 102 R N 3.645 124.164 120.500 0.033 0.000 2.486 102 R HA 0.205 4.545 4.340 0.000 0.000 0.303 102 R C 1.364 177.672 176.300 0.013 0.000 0.958 102 R CA 0.890 57.023 56.100 0.055 0.000 1.077 102 R CB -0.304 30.081 30.300 0.142 0.000 0.921 102 R HN 1.067 nan 8.270 nan 0.000 0.406 103 G N 0.962 109.763 108.800 0.002 0.000 2.211 103 G HA2 -0.237 3.723 3.960 0.000 0.000 0.201 103 G HA3 -0.237 3.723 3.960 0.000 0.000 0.201 103 G C -0.246 174.610 174.900 -0.074 0.000 0.997 103 G CA -0.185 44.902 45.100 -0.022 0.000 0.652 103 G HN 0.433 nan 8.290 nan 0.000 0.500 104 V N 1.377 121.217 119.914 -0.124 0.000 2.495 104 V HA 0.742 4.862 4.120 0.000 0.000 0.298 104 V C 0.787 176.798 176.094 -0.138 0.000 1.031 104 V CA -0.180 61.961 62.300 -0.265 0.000 0.871 104 V CB 0.550 32.064 31.823 -0.514 0.000 0.988 104 V HN 0.552 nan 8.190 nan 0.000 0.432 105 Y N 1.494 121.777 120.300 -0.027 0.000 2.910 105 Y HA -0.383 4.167 4.550 0.000 0.000 0.465 105 Y C 1.474 177.373 175.900 -0.001 0.000 1.207 105 Y CA 0.513 58.605 58.100 -0.014 0.000 2.473 105 Y CB -0.962 37.490 38.460 -0.014 0.000 1.242 105 Y HN 0.577 nan 8.280 nan 0.000 0.634 106 D N 0.913 121.441 120.400 0.214 0.000 2.224 106 D HA 0.103 4.743 4.640 0.000 0.000 0.205 106 D C 0.625 176.982 176.300 0.095 0.000 0.965 106 D CA 1.257 55.326 54.000 0.114 0.000 0.852 106 D CB -0.389 40.462 40.800 0.084 0.000 0.947 106 D HN 0.515 nan 8.370 nan 0.000 0.494 107 A N 0.887 123.767 122.820 0.099 0.000 2.444 107 A HA 0.516 4.836 4.320 0.000 0.000 0.287 107 A C 0.562 178.184 177.584 0.064 0.000 1.195 107 A CA -0.244 51.840 52.037 0.078 0.000 0.858 107 A CB -0.146 18.892 19.000 0.063 0.000 1.117 107 A HN 0.145 nan 8.150 nan 0.000 0.521 108 A N 2.977 125.836 122.820 0.064 0.000 2.406 108 A HA 0.583 4.903 4.320 0.000 0.000 0.243 108 A C 1.148 178.766 177.584 0.056 0.000 1.082 108 A CA 0.233 52.300 52.037 0.050 0.000 0.786 108 A CB -0.127 18.898 19.000 0.041 0.000 1.029 108 A HN 1.505 nan 8.150 nan 0.000 0.495 109 G N -0.872 107.957 108.800 0.048 0.000 2.583 109 G HA2 0.422 4.382 3.960 0.000 0.000 0.275 109 G HA3 0.422 4.382 3.960 0.000 0.000 0.275 109 G C -0.172 174.768 174.900 0.068 0.000 1.342 109 G CA -0.189 44.950 45.100 0.064 0.000 1.030 109 G HN 0.858 nan 8.290 nan 0.000 0.520 110 V N 0.279 120.240 119.914 0.078 0.000 2.481 110 V HA 0.286 4.406 4.120 0.000 0.000 0.286 110 V C 0.276 176.381 176.094 0.018 0.000 1.042 110 V CA -0.521 61.803 62.300 0.039 0.000 0.928 110 V CB 1.471 33.295 31.823 0.002 0.000 0.986 110 V HN 0.600 nan 8.190 nan 0.000 0.462 111 K N 2.705 123.106 120.400 0.001 0.000 2.174 111 K HA 0.367 4.687 4.320 0.000 0.000 0.275 111 K C -0.045 176.547 176.600 -0.013 0.000 1.015 111 K CA -0.397 55.888 56.287 -0.003 0.000 0.933 111 K CB 0.509 33.006 32.500 -0.005 0.000 1.025 111 K HN 0.717 nan 8.250 nan 0.000 0.463 112 D N 0.545 120.941 120.400 -0.007 0.000 3.076 112 D HA -0.172 4.468 4.640 0.000 0.000 0.218 112 D C -0.509 175.782 176.300 -0.015 0.000 1.156 112 D CA 0.910 54.904 54.000 -0.011 0.000 0.921 112 D CB -0.418 40.372 40.800 -0.016 0.000 1.113 112 D HN 0.345 nan 8.370 nan 0.000 0.418 113 R N 0.721 121.215 120.500 -0.011 0.000 2.248 113 R HA 0.217 4.557 4.340 0.000 0.000 0.328 113 R C 1.265 177.573 176.300 0.013 0.000 1.067 113 R CA 0.191 56.283 56.100 -0.012 0.000 0.924 113 R CB 0.589 30.888 30.300 -0.002 0.000 1.013 113 R HN 0.213 nan 8.270 nan 0.000 0.454 114 K N 2.149 122.556 120.400 0.012 0.000 2.412 114 K HA 0.149 4.469 4.320 0.000 0.000 0.202 114 K C 0.695 177.313 176.600 0.030 0.000 1.102 114 K CA 0.048 56.347 56.287 0.020 0.000 1.027 114 K CB 1.100 33.606 32.500 0.011 0.000 0.931 114 K HN 0.334 nan 8.250 nan 0.000 0.557 115 K N 0.909 121.333 120.400 0.040 0.000 3.623 115 K HA 0.202 4.522 4.320 0.000 0.000 0.187 115 K C 0.515 177.164 176.600 0.082 0.000 1.136 115 K CA -0.038 56.280 56.287 0.052 0.000 1.555 115 K CB -0.032 32.495 32.500 0.046 0.000 2.144 115 K HN -0.248 nan 8.250 nan 0.000 0.483 116 S N 2.922 118.695 115.700 0.122 0.000 3.911 116 S HA 0.055 4.525 4.470 0.000 0.000 0.188 116 S C 0.899 175.624 174.600 0.208 0.000 1.147 116 S CA 0.160 58.452 58.200 0.153 0.000 0.961 116 S CB -0.456 62.868 63.200 0.207 0.000 1.582 116 S HN 0.235 nan 8.310 nan 0.000 0.458 117 R N 1.179 121.758 120.500 0.131 0.000 2.090 117 R HA -0.072 4.268 4.340 0.000 0.000 0.228 117 R C 2.486 178.836 176.300 0.084 0.000 1.110 117 R CA 1.439 57.615 56.100 0.127 0.000 0.973 117 R CB -0.419 29.927 30.300 0.077 0.000 0.869 117 R HN 0.664 nan 8.270 nan 0.000 0.440 118 S N 1.241 116.962 115.700 0.035 0.000 2.383 118 S HA -0.132 4.338 4.470 0.000 0.000 0.229 118 S C 0.742 175.317 174.600 -0.041 0.000 1.030 118 S CA 0.914 59.113 58.200 -0.002 0.000 1.002 118 S CB -0.189 63.004 63.200 -0.012 0.000 0.829 118 S HN 0.213 nan 8.310 nan 0.000 0.467 119 K N 0.485 120.828 120.400 -0.095 0.000 2.185 119 K HA 0.375 4.695 4.320 0.000 0.000 0.271 119 K C -0.585 175.871 176.600 -0.240 0.000 1.013 119 K CA -0.395 55.714 56.287 -0.297 0.000 0.943 119 K CB 0.186 32.384 32.500 -0.502 0.000 0.998 119 K HN 0.349 nan 8.250 nan 0.000 0.468 120 Y N -0.575 119.745 120.300 0.033 0.000 4.879 120 Y HA -0.227 4.323 4.550 0.000 0.000 0.247 120 Y C 0.944 176.853 175.900 0.015 0.000 0.985 120 Y CA 0.148 58.268 58.100 0.033 0.000 2.000 120 Y CB -2.131 36.352 38.460 0.037 0.000 1.519 120 Y HN 1.080 nan 8.280 nan 0.000 0.613 121 G N 1.774 110.624 108.800 0.083 0.000 2.293 121 G HA2 -0.175 3.785 3.960 0.000 0.000 0.271 121 G HA3 -0.175 3.785 3.960 0.000 0.000 0.271 121 G C -0.034 174.900 174.900 0.057 0.000 0.857 121 G CA 1.208 46.334 45.100 0.043 0.000 1.221 121 G HN 0.436 nan 8.290 nan 0.000 0.445 122 T N 2.827 117.422 114.554 0.068 0.000 2.791 122 T HA 0.379 4.729 4.350 0.000 0.000 0.288 122 T C 0.601 175.322 174.700 0.036 0.000 0.999 122 T CA -0.865 61.267 62.100 0.055 0.000 0.952 122 T CB 1.394 70.303 68.868 0.068 0.000 0.938 122 T HN 0.313 nan 8.240 nan 0.000 0.444 123 K N 2.220 122.634 120.400 0.024 0.000 2.397 123 K HA 0.073 4.393 4.320 0.000 0.000 0.265 123 K C 0.498 177.109 176.600 0.018 0.000 0.982 123 K CA -0.141 56.156 56.287 0.016 0.000 0.931 123 K CB 0.692 33.199 32.500 0.012 0.000 0.943 123 K HN 0.502 nan 8.250 nan 0.000 0.501 124 K N 3.541 123.950 120.400 0.014 0.000 2.349 124 K HA 0.103 4.423 4.320 0.000 0.000 0.288 124 K C -1.948 174.659 176.600 0.011 0.000 1.058 124 K CA -1.330 54.965 56.287 0.014 0.000 0.953 124 K CB 0.388 32.895 32.500 0.012 0.000 0.997 124 K HN 0.312 nan 8.250 nan 0.000 0.477 125 P HA 0.025 nan 4.420 nan 0.000 0.271 125 P C -1.347 175.958 177.300 0.007 0.000 1.220 125 P CA -0.384 62.722 63.100 0.009 0.000 0.768 125 P CB 0.657 32.362 31.700 0.009 0.000 0.848 126 K N 2.184 122.588 120.400 0.006 0.000 2.258 126 K HA 0.300 4.620 4.320 0.000 0.000 0.264 126 K C 0.335 176.937 176.600 0.005 0.000 1.007 126 K CA -0.131 56.159 56.287 0.005 0.000 0.941 126 K CB 0.368 32.870 32.500 0.004 0.000 0.966 126 K HN 0.595 nan 8.250 nan 0.000 0.480 127 E N -0.372 119.831 120.200 0.004 0.000 2.311 127 E HA 0.617 4.967 4.350 0.000 0.000 0.281 127 E C -1.409 175.193 176.600 0.003 0.000 0.905 127 E CA -1.403 54.999 56.400 0.004 0.000 0.778 127 E CB 1.835 31.537 29.700 0.004 0.000 1.240 127 E HN 0.633 nan 8.360 nan 0.000 0.410 128 A N 1.453 124.275 122.820 0.003 0.000 2.883 128 A HA 0.633 4.953 4.320 0.000 0.000 0.238 128 A C -0.724 176.861 177.584 0.002 0.000 1.307 128 A CA 0.254 52.292 52.037 0.002 0.000 1.267 128 A CB -0.089 18.912 19.000 0.002 0.000 1.294 128 A HN 1.276 nan 8.150 nan 0.000 0.834 129 A N 0.000 122.821 122.820 0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486