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 1n36_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 1.133 115.686 114.554 -0.001 0.000 2.571 6 T HA -0.049 4.301 4.350 0.000 0.000 0.239 6 T C 1.704 176.403 174.700 -0.001 0.000 1.092 6 T CA -0.292 61.807 62.100 -0.001 0.000 1.546 6 T CB -0.352 68.515 68.868 -0.001 0.000 1.090 6 T HN 0.293 nan 8.240 nan 0.000 0.510 7 I N 2.058 122.627 120.570 -0.001 0.000 4.355 7 I HA -0.483 3.687 4.170 0.000 0.000 0.106 7 I C 2.474 178.591 176.117 -0.001 0.000 0.652 7 I CA 2.530 63.830 61.300 -0.001 0.000 0.801 7 I CB -2.112 35.888 38.000 -0.001 0.000 0.691 7 I HN 0.682 nan 8.210 nan 0.000 0.213 8 N N 0.296 118.996 118.700 -0.001 0.000 2.073 8 N HA -0.278 4.463 4.740 0.000 0.000 0.199 8 N C 1.723 177.233 175.510 -0.001 0.000 1.023 8 N CA 2.441 55.491 53.050 -0.001 0.000 0.880 8 N CB -0.270 38.217 38.487 -0.001 0.000 1.052 8 N HN 0.456 nan 8.380 nan 0.000 0.449 9 Q N -0.460 119.340 119.800 -0.001 0.000 2.197 9 Q HA -0.088 4.252 4.340 0.000 0.000 0.207 9 Q C 1.985 177.985 176.000 -0.001 0.000 0.984 9 Q CA 1.168 56.970 55.803 -0.001 0.000 0.869 9 Q CB -0.105 28.633 28.738 -0.001 0.000 0.906 9 Q HN 0.473 nan 8.270 nan 0.000 0.426 10 L N -1.357 119.865 121.223 -0.001 0.000 2.049 10 L HA -0.132 4.208 4.340 0.000 0.000 0.203 10 L C 2.139 179.009 176.870 -0.001 0.000 1.074 10 L CA 0.672 55.511 54.840 -0.001 0.000 0.749 10 L CB -0.542 41.516 42.059 -0.001 0.000 0.907 10 L HN 0.096 nan 8.230 nan 0.000 0.439 11 V N 0.128 120.041 119.914 -0.001 0.000 2.282 11 V HA -0.326 3.794 4.120 0.000 0.000 0.249 11 V C 2.653 178.746 176.094 -0.001 0.000 1.057 11 V CA 1.888 64.187 62.300 -0.001 0.000 1.032 11 V CB -0.789 31.034 31.823 -0.001 0.000 0.645 11 V HN 0.421 nan 8.190 nan 0.000 0.447 12 R N 0.185 120.684 120.500 -0.001 0.000 2.070 12 R HA -0.145 4.195 4.340 0.000 0.000 0.232 12 R C 2.343 178.642 176.300 -0.001 0.000 1.138 12 R CA 1.753 57.853 56.100 -0.001 0.000 0.936 12 R CB -0.285 30.015 30.300 -0.001 0.000 0.839 12 R HN 0.513 nan 8.270 nan 0.000 0.429 13 K N -1.038 119.362 120.400 -0.001 0.000 2.306 13 K HA 0.169 4.489 4.320 0.000 0.000 0.200 13 K C 0.592 177.191 176.600 -0.001 0.000 1.083 13 K CA 0.449 56.736 56.287 -0.001 0.000 0.959 13 K CB 0.546 33.045 32.500 -0.001 0.000 0.994 13 K HN 0.289 nan 8.250 nan 0.000 0.492 14 G N 3.022 111.822 108.800 -0.001 0.000 2.999 14 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 14 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 14 G C -0.795 174.104 174.900 -0.001 0.000 1.551 14 G CA -0.674 44.425 45.100 -0.001 0.000 1.126 14 G HN 0.111 nan 8.290 nan 0.000 0.603 15 R N 0.880 121.379 120.500 -0.002 0.000 2.538 15 R HA 0.014 4.354 4.340 0.000 0.000 0.273 15 R C 0.863 177.162 176.300 -0.002 0.000 0.967 15 R CA 0.422 56.521 56.100 -0.002 0.000 1.101 15 R CB 0.094 30.393 30.300 -0.002 0.000 0.908 15 R HN 0.787 nan 8.270 nan 0.000 0.411 16 E N 2.600 122.799 120.200 -0.002 0.000 2.283 16 E HA 0.047 4.397 4.350 0.000 0.000 0.278 16 E C 0.296 176.895 176.600 -0.002 0.000 1.027 16 E CA -0.653 55.746 56.400 -0.002 0.000 0.843 16 E CB 0.789 30.488 29.700 -0.002 0.000 1.062 16 E HN 0.177 nan 8.360 nan 0.000 0.401 17 K N 1.805 122.204 120.400 -0.002 0.000 2.430 17 K HA -0.055 4.265 4.320 0.000 0.000 0.245 17 K C 0.867 177.465 176.600 -0.003 0.000 0.792 17 K CA 0.627 56.912 56.287 -0.003 0.000 0.929 17 K CB -0.465 32.033 32.500 -0.003 0.000 0.816 17 K HN 0.400 nan 8.250 nan 0.000 0.874 18 V N -1.270 118.641 119.914 -0.004 0.000 6.588 18 V HA 0.413 4.533 4.120 0.000 0.000 0.141 18 V C -0.642 175.450 176.094 -0.004 0.000 1.365 18 V CA -0.792 61.505 62.300 -0.005 0.000 1.050 18 V CB 0.420 32.239 31.823 -0.006 0.000 2.186 18 V HN 0.630 nan 8.190 nan 0.000 0.316 19 R N 0.576 121.073 120.500 -0.005 0.000 6.670 19 R HA 0.030 4.370 4.340 0.000 0.000 0.263 19 R C -1.601 174.695 176.300 -0.006 0.000 0.788 19 R CA -0.391 55.707 56.100 -0.005 0.000 1.667 19 R CB 0.046 30.344 30.300 -0.003 0.000 1.337 19 R HN 0.445 nan 8.270 nan 0.000 0.799 20 K N 2.814 123.209 120.400 -0.008 0.000 2.154 20 K HA 0.321 4.641 4.320 0.000 0.000 0.264 20 K C 0.051 176.646 176.600 -0.009 0.000 1.008 20 K CA -0.340 55.941 56.287 -0.011 0.000 0.937 20 K CB 0.707 33.199 32.500 -0.013 0.000 1.002 20 K HN 0.232 nan 8.250 nan 0.000 0.469 21 K N 1.325 121.718 120.400 -0.011 0.000 2.530 21 K HA 0.126 4.446 4.320 0.000 0.000 0.230 21 K C -0.228 176.363 176.600 -0.014 0.000 1.002 21 K CA -0.391 55.891 56.287 -0.009 0.000 1.014 21 K CB 1.213 33.708 32.500 -0.008 0.000 1.286 21 K HN 0.569 nan 8.250 nan 0.000 0.480 22 S N 1.763 117.455 115.700 -0.013 0.000 2.573 22 S HA -0.046 4.424 4.470 0.000 0.000 0.297 22 S C 0.714 175.299 174.600 -0.024 0.000 1.280 22 S CA 0.515 58.702 58.200 -0.021 0.000 1.061 22 S CB 0.335 63.526 63.200 -0.016 0.000 0.812 22 S HN 0.471 nan 8.310 nan 0.000 0.500 23 K N 2.901 123.274 120.400 -0.046 0.000 2.358 23 K HA 0.231 4.551 4.320 0.000 0.000 0.197 23 K C -0.605 175.934 176.600 -0.101 0.000 1.025 23 K CA 0.029 56.276 56.287 -0.067 0.000 1.104 23 K CB 0.781 33.231 32.500 -0.084 0.000 0.855 23 K HN 0.419 nan 8.250 nan 0.000 0.531 24 V N 2.351 122.224 119.914 -0.068 0.000 2.384 24 V HA 0.165 4.285 4.120 0.000 0.000 0.257 24 V C -2.532 173.587 176.094 0.042 0.000 0.969 24 V CA -1.160 61.114 62.300 -0.045 0.000 0.910 24 V CB 1.033 32.829 31.823 -0.046 0.000 1.150 24 V HN -0.039 nan 8.190 nan 0.000 0.481 25 P HA 0.077 nan 4.420 nan 0.000 0.286 25 P C 1.074 178.253 177.300 -0.202 0.000 1.577 25 P CA 0.360 63.458 63.100 -0.003 0.000 0.805 25 P CB 0.029 31.822 31.700 0.156 0.000 1.706 26 A N -0.363 122.438 122.820 -0.031 0.000 2.291 26 A HA 0.132 4.452 4.320 0.000 0.000 0.220 26 A C 0.483 177.921 177.584 -0.243 0.000 1.262 26 A CA -0.034 51.937 52.037 -0.110 0.000 0.867 26 A CB -1.026 18.052 19.000 0.131 0.000 0.888 26 A HN 0.142 nan 8.150 nan 0.000 0.487 27 L N -2.165 118.867 121.223 -0.317 0.000 1.069 27 L HA -0.312 4.028 4.340 0.000 0.000 0.367 27 L C 1.227 178.013 176.870 -0.140 0.000 1.069 27 L CA 1.772 56.461 54.840 -0.252 0.000 1.203 27 L CB -0.484 41.362 42.059 -0.355 0.000 0.061 27 L HN 0.795 nan 8.230 nan 0.000 0.243 28 K N 0.492 120.833 120.400 -0.098 0.000 3.185 28 K HA -0.266 4.054 4.320 0.000 0.000 0.298 28 K C 1.077 177.639 176.600 -0.063 0.000 1.178 28 K CA 1.699 57.948 56.287 -0.063 0.000 0.882 28 K CB -1.561 30.907 32.500 -0.052 0.000 1.218 28 K HN 2.006 nan 8.250 nan 0.000 0.454 29 G N -1.105 107.652 108.800 -0.071 0.000 2.243 29 G HA2 -0.362 3.598 3.960 0.000 0.000 0.276 29 G HA3 -0.362 3.598 3.960 0.000 0.000 0.276 29 G C 0.426 175.270 174.900 -0.093 0.000 0.997 29 G CA 1.251 46.308 45.100 -0.072 0.000 0.693 29 G HN 1.071 nan 8.290 nan 0.000 0.529 30 A N 0.025 122.789 122.820 -0.093 0.000 2.455 30 A HA 0.540 4.860 4.320 0.000 0.000 0.244 30 A C -0.116 177.337 177.584 -0.219 0.000 1.099 30 A CA 0.347 52.312 52.037 -0.120 0.000 0.786 30 A CB 0.450 19.408 19.000 -0.070 0.000 1.051 30 A HN 0.187 nan 8.150 nan 0.000 0.508 31 P HA 0.244 nan 4.420 nan 0.000 0.252 31 P C -0.736 175.923 177.300 -1.068 0.000 1.211 31 P CA 0.525 63.105 63.100 -0.868 0.000 0.824 31 P CB 0.281 31.177 31.700 -1.339 0.000 1.077 32 F N -0.753 119.224 119.950 0.045 0.000 2.574 32 F HA 0.596 5.123 4.527 0.000 0.000 0.313 32 F C 0.170 175.996 175.800 0.043 0.000 1.130 32 F CA -1.073 56.960 58.000 0.056 0.000 0.936 32 F CB 1.743 40.779 39.000 0.060 0.000 1.219 32 F HN -0.474 nan 8.300 nan 0.000 0.445 33 R N 2.114 122.723 120.500 0.182 0.000 2.409 33 R HA 0.476 4.816 4.340 0.000 0.000 0.313 33 R C -0.417 175.936 176.300 0.087 0.000 0.953 33 R CA -0.753 55.400 56.100 0.088 0.000 0.849 33 R CB 1.245 31.535 30.300 -0.016 0.000 1.171 33 R HN 0.773 nan 8.270 nan 0.000 0.458 34 R N 1.815 122.368 120.500 0.088 0.000 2.756 34 R HA 0.418 4.758 4.340 0.000 0.000 0.264 34 R C -0.481 175.792 176.300 -0.045 0.000 1.026 34 R CA 0.966 57.075 56.100 0.015 0.000 1.121 34 R CB 0.475 30.755 30.300 -0.033 0.000 0.999 34 R HN 0.798 nan 8.270 nan 0.000 0.449 35 G N 0.549 109.288 108.800 -0.102 0.000 2.523 35 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 35 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 35 G C -1.950 172.896 174.900 -0.090 0.000 1.450 35 G CA -0.687 44.368 45.100 -0.076 0.000 0.790 35 G HN 0.509 nan 8.290 nan 0.000 0.496 36 V N 0.420 120.303 119.914 -0.052 0.000 2.483 36 V HA 0.373 4.493 4.120 0.000 0.000 0.297 36 V C 0.746 176.828 176.094 -0.020 0.000 1.027 36 V CA -0.954 61.329 62.300 -0.028 0.000 0.855 36 V CB 0.909 32.737 31.823 0.007 0.000 0.995 36 V HN 1.227 nan 8.190 nan 0.000 0.424 37 C N 2.700 121.975 119.300 -0.043 0.000 2.689 37 C HA 0.567 5.027 4.460 0.000 0.000 0.409 37 C C 1.504 176.436 174.990 -0.097 0.000 1.293 37 C CA 0.084 59.059 59.018 -0.071 0.000 2.136 37 C CB -0.098 27.585 27.740 -0.096 0.000 2.719 37 C HN 0.910 nan 8.230 nan 0.000 0.644 38 T N 0.757 115.259 114.554 -0.085 0.000 3.571 38 T HA 0.171 4.521 4.350 0.000 0.000 0.217 38 T C 0.618 175.249 174.700 -0.115 0.000 0.925 38 T CA 0.241 62.295 62.100 -0.077 0.000 1.376 38 T CB -0.128 68.727 68.868 -0.021 0.000 1.375 38 T HN 0.602 nan 8.240 nan 0.000 0.404 39 V N 2.171 122.044 119.914 -0.067 0.000 2.863 39 V HA 0.396 4.516 4.120 0.000 0.000 0.307 39 V C 0.218 176.272 176.094 -0.066 0.000 1.061 39 V CA -0.364 61.901 62.300 -0.059 0.000 1.024 39 V CB 1.735 33.541 31.823 -0.028 0.000 1.049 39 V HN 0.312 nan 8.190 nan 0.000 0.471 40 V N 2.687 122.568 119.914 -0.056 0.000 2.841 40 V HA 0.252 4.372 4.120 0.000 0.000 0.363 40 V C 0.883 176.962 176.094 -0.026 0.000 1.330 40 V CA -0.366 61.904 62.300 -0.051 0.000 1.207 40 V CB -0.019 31.784 31.823 -0.035 0.000 1.318 40 V HN 0.757 nan 8.190 nan 0.000 0.603 41 R N 1.479 121.967 120.500 -0.020 0.000 3.495 41 R HA 0.214 4.554 4.340 0.000 0.000 0.243 41 R C 0.022 176.322 176.300 -0.001 0.000 0.964 41 R CA 0.798 56.896 56.100 -0.004 0.000 1.135 41 R CB 0.112 30.412 30.300 -0.000 0.000 0.939 41 R HN 0.426 nan 8.270 nan 0.000 0.467 42 T N -0.062 114.498 114.554 0.010 0.000 3.435 42 T HA 0.354 4.704 4.350 0.000 0.000 0.344 42 T C -0.909 173.804 174.700 0.023 0.000 1.211 42 T CA -0.683 61.428 62.100 0.018 0.000 1.104 42 T CB 1.618 70.501 68.868 0.025 0.000 1.196 42 T HN 0.271 nan 8.240 nan 0.000 0.471 43 V N 1.563 121.495 119.914 0.030 0.000 3.166 43 V HA 0.845 4.965 4.120 0.000 0.000 0.317 43 V C 0.617 176.727 176.094 0.027 0.000 1.136 43 V CA -1.185 61.132 62.300 0.028 0.000 1.035 43 V CB 1.950 33.790 31.823 0.030 0.000 1.110 43 V HN 1.037 nan 8.190 nan 0.000 0.450 44 T N -0.467 114.100 114.554 0.021 0.000 2.934 44 T HA 0.688 5.038 4.350 0.000 0.000 0.283 44 T C -2.658 172.051 174.700 0.014 0.000 1.005 44 T CA -1.788 60.322 62.100 0.017 0.000 1.041 44 T CB 1.696 70.571 68.868 0.013 0.000 1.042 44 T HN 0.491 nan 8.240 nan 0.000 0.505 45 P HA 0.389 nan 4.420 nan 0.000 0.297 45 P C -0.520 176.782 177.300 0.002 0.000 1.307 45 P CA -1.002 62.100 63.100 0.004 0.000 0.773 45 P CB 0.575 32.275 31.700 -0.000 0.000 1.265 46 K N 0.538 120.937 120.400 -0.001 0.000 2.202 46 K HA 0.046 4.366 4.320 0.000 0.000 0.264 46 K C 1.365 177.964 176.600 -0.001 0.000 1.010 46 K CA -0.194 56.092 56.287 -0.001 0.000 0.940 46 K CB 0.362 32.859 32.500 -0.004 0.000 0.983 46 K HN 0.371 nan 8.250 nan 0.000 0.475 47 K N 1.763 122.163 120.400 -0.000 0.000 2.091 47 K HA -0.271 4.049 4.320 0.000 0.000 0.225 47 K C -1.116 175.483 176.600 -0.000 0.000 1.028 47 K CA 2.154 58.441 56.287 0.000 0.000 0.965 47 K CB -2.226 30.274 32.500 -0.000 0.000 0.786 47 K HN 0.494 nan 8.250 nan 0.000 0.459 48 P HA -0.202 nan 4.420 nan 0.000 0.214 48 P C -0.263 177.037 177.300 -0.000 0.000 1.164 48 P CA 1.649 64.749 63.100 -0.001 0.000 0.942 48 P CB -0.086 31.612 31.700 -0.003 0.000 0.791 49 N N -1.936 116.763 118.700 -0.001 0.000 2.225 49 N HA 0.388 5.128 4.740 0.000 0.000 0.298 49 N C -1.245 174.266 175.510 0.002 0.000 1.076 49 N CA -0.474 52.576 53.050 0.001 0.000 0.792 49 N CB 1.786 40.274 38.487 0.001 0.000 1.498 49 N HN -0.079 nan 8.380 nan 0.000 0.474 50 S N 1.423 117.125 115.700 0.004 0.000 2.638 50 S HA 0.918 5.388 4.470 0.000 0.000 0.298 50 S C -1.120 173.486 174.600 0.009 0.000 1.111 50 S CA -0.174 58.030 58.200 0.007 0.000 1.027 50 S CB 1.296 64.500 63.200 0.007 0.000 1.064 50 S HN 0.784 nan 8.310 nan 0.000 0.525 51 A N 2.669 125.497 122.820 0.012 0.000 2.564 51 A HA 0.296 4.616 4.320 0.000 0.000 0.296 51 A C -1.511 176.086 177.584 0.022 0.000 0.924 51 A CA -0.811 51.236 52.037 0.016 0.000 0.715 51 A CB -0.199 18.811 19.000 0.018 0.000 1.137 51 A HN 0.865 nan 8.150 nan 0.000 0.376 52 L N 3.091 124.328 121.223 0.024 0.000 2.500 52 L HA 0.284 4.624 4.340 0.000 0.000 0.272 52 L C 0.387 177.282 176.870 0.041 0.000 1.149 52 L CA -0.009 54.849 54.840 0.029 0.000 0.897 52 L CB 0.206 42.280 42.059 0.025 0.000 1.178 52 L HN 0.605 nan 8.230 nan 0.000 0.473 53 R N 3.590 124.120 120.500 0.051 0.000 2.393 53 R HA 0.293 4.633 4.340 0.000 0.000 0.310 53 R C -0.575 175.764 176.300 0.065 0.000 0.968 53 R CA -1.114 55.037 56.100 0.084 0.000 0.867 53 R CB 1.452 31.819 30.300 0.110 0.000 1.124 53 R HN 0.285 nan 8.270 nan 0.000 0.450 54 K N 2.221 122.641 120.400 0.032 0.000 2.171 54 K HA 0.150 4.471 4.320 0.000 0.000 0.274 54 K C 0.488 176.983 176.600 -0.176 0.000 1.110 54 K CA -0.131 56.101 56.287 -0.091 0.000 0.952 54 K CB 0.266 32.656 32.500 -0.184 0.000 1.309 54 K HN 0.279 nan 8.250 nan 0.000 0.414 55 V N 0.587 120.462 119.914 -0.065 0.000 4.057 55 V HA 0.502 4.622 4.120 0.000 0.000 0.264 55 V C 0.771 176.790 176.094 -0.125 0.000 0.923 55 V CA -0.117 62.164 62.300 -0.032 0.000 0.799 55 V CB 0.602 32.443 31.823 0.031 0.000 1.166 55 V HN 0.649 nan 8.190 nan 0.000 0.375 56 A N -1.169 121.613 122.820 -0.063 0.000 2.186 56 A HA 0.191 4.511 4.320 0.000 0.000 0.227 56 A C 0.035 177.593 177.584 -0.043 0.000 2.718 56 A CA -0.620 51.367 52.037 -0.083 0.000 1.903 56 A CB -0.873 18.042 19.000 -0.142 0.000 0.415 56 A HN 0.582 nan 8.150 nan 0.000 0.826 57 K N 0.781 121.172 120.400 -0.016 0.000 2.359 57 K HA 0.051 4.371 4.320 0.000 0.000 0.256 57 K C -0.106 176.480 176.600 -0.024 0.000 1.194 57 K CA 0.847 57.131 56.287 -0.004 0.000 1.234 57 K CB 0.021 32.522 32.500 0.000 0.000 0.776 57 K HN 0.302 nan 8.250 nan 0.000 0.504 58 V N 3.564 123.463 119.914 -0.024 0.000 2.581 58 V HA 0.290 4.410 4.120 0.000 0.000 0.303 58 V C 0.230 176.307 176.094 -0.028 0.000 1.041 58 V CA -0.904 61.375 62.300 -0.035 0.000 0.907 58 V CB 1.745 33.539 31.823 -0.048 0.000 0.994 58 V HN 0.630 nan 8.190 nan 0.000 0.442 59 R N 3.908 124.396 120.500 -0.020 0.000 2.196 59 R HA 0.424 4.764 4.340 0.000 0.000 0.340 59 R C -0.867 175.426 176.300 -0.012 0.000 1.043 59 R CA -0.564 55.533 56.100 -0.006 0.000 0.883 59 R CB 0.366 30.668 30.300 0.004 0.000 1.078 59 R HN 0.507 nan 8.270 nan 0.000 0.462 60 L N 3.564 124.787 121.223 -0.001 0.000 2.436 60 L HA 0.118 4.458 4.340 0.000 0.000 0.265 60 L C 1.679 178.556 176.870 0.012 0.000 1.168 60 L CA 0.418 55.255 54.840 -0.005 0.000 0.815 60 L CB 1.254 43.311 42.059 -0.003 0.000 1.109 60 L HN 0.827 nan 8.230 nan 0.000 0.462 61 T N -2.872 111.681 114.554 -0.001 0.000 3.320 61 T HA -0.028 4.322 4.350 0.000 0.000 0.258 61 T C 0.675 175.388 174.700 0.021 0.000 1.176 61 T CA 0.449 62.551 62.100 0.004 0.000 1.037 61 T CB -0.554 68.312 68.868 -0.003 0.000 0.958 61 T HN 0.565 nan 8.240 nan 0.000 0.545 62 S N -0.805 114.921 115.700 0.042 0.000 2.399 62 S HA 0.597 5.067 4.470 0.000 0.000 0.198 62 S C 1.393 176.098 174.600 0.175 0.000 1.294 62 S CA -0.379 57.863 58.200 0.070 0.000 1.237 62 S CB 0.164 63.371 63.200 0.011 0.000 1.286 62 S HN 0.753 nan 8.310 nan 0.000 0.404 63 G N 0.628 109.503 108.800 0.124 0.000 2.317 63 G HA2 -0.379 3.581 3.960 0.000 0.000 0.265 63 G HA3 -0.379 3.581 3.960 0.000 0.000 0.265 63 G C 0.124 175.095 174.900 0.117 0.000 0.983 63 G CA 1.173 46.340 45.100 0.111 0.000 0.641 63 G HN 0.630 nan 8.290 nan 0.000 0.556 64 Y N 0.957 121.250 120.300 -0.013 0.000 2.356 64 Y HA 0.561 5.111 4.550 0.000 0.000 0.341 64 Y C 0.730 176.611 175.900 -0.031 0.000 1.343 64 Y CA -0.036 58.055 58.100 -0.015 0.000 1.570 64 Y CB 1.061 39.511 38.460 -0.016 0.000 1.558 64 Y HN 0.502 nan 8.280 nan 0.000 0.557 65 E N -1.674 118.605 120.200 0.132 0.000 2.472 65 E HA 0.575 4.925 4.350 0.000 0.000 0.290 65 E C -1.925 174.702 176.600 0.045 0.000 1.059 65 E CA -0.747 55.678 56.400 0.042 0.000 0.861 65 E CB 0.217 29.925 29.700 0.014 0.000 1.213 65 E HN 0.233 nan 8.360 nan 0.000 0.425 66 V N -0.566 119.351 119.914 0.006 0.000 3.087 66 V HA 0.753 4.873 4.120 0.000 0.000 0.311 66 V C 0.011 176.147 176.094 0.070 0.000 1.333 66 V CA -0.620 61.720 62.300 0.067 0.000 1.054 66 V CB 1.820 33.694 31.823 0.085 0.000 1.123 66 V HN 0.946 nan 8.190 nan 0.000 0.473 67 T N -0.781 113.855 114.554 0.136 0.000 3.379 67 T HA 0.661 5.011 4.350 0.000 0.000 0.274 67 T C 0.249 175.040 174.700 0.152 0.000 1.555 67 T CA 0.237 62.406 62.100 0.115 0.000 1.297 67 T CB -0.183 68.756 68.868 0.119 0.000 1.132 67 T HN 1.274 nan 8.240 nan 0.000 0.722 68 A N 2.309 125.190 122.820 0.103 0.000 2.603 68 A HA 0.302 4.622 4.320 0.000 0.000 0.235 68 A C -0.190 177.458 177.584 0.105 0.000 1.035 68 A CA -0.004 52.099 52.037 0.110 0.000 0.755 68 A CB -0.305 18.703 19.000 0.014 0.000 0.954 68 A HN 0.879 nan 8.150 nan 0.000 0.511 69 Y N 2.165 122.483 120.300 0.030 0.000 2.387 69 Y HA 0.663 5.213 4.550 0.000 0.000 0.336 69 Y C -0.441 175.355 175.900 -0.173 0.000 1.067 69 Y CA -1.284 56.762 58.100 -0.091 0.000 1.114 69 Y CB 1.112 39.484 38.460 -0.147 0.000 1.208 69 Y HN 0.567 nan 8.280 nan 0.000 0.458 70 I N 8.510 128.127 120.570 -1.588 0.000 2.433 70 I HA 0.460 4.630 4.170 0.000 0.000 0.292 70 I C -2.344 172.852 176.117 -1.537 0.000 1.001 70 I CA -2.038 58.556 61.300 -1.176 0.000 1.119 70 I CB 1.965 39.532 38.000 -0.721 0.000 1.289 70 I HN 0.490 nan 8.210 nan 0.000 0.438 71 P HA 0.440 nan 4.420 nan 0.000 0.344 71 P C -0.101 177.005 177.300 -0.324 0.000 1.282 71 P CA -0.200 62.742 63.100 -0.264 0.000 0.769 71 P CB 0.881 32.642 31.700 0.102 0.000 1.561 72 G N -0.081 108.371 108.800 -0.579 0.000 2.870 72 G HA2 -0.195 3.765 3.960 0.000 0.000 0.685 72 G HA3 -0.195 3.765 3.960 0.000 0.000 0.685 72 G C 0.776 175.527 174.900 -0.248 0.000 1.556 72 G CA -0.090 44.682 45.100 -0.546 0.000 1.042 72 G HN 0.506 nan 8.290 nan 0.000 0.592 73 E N 0.664 120.756 120.200 -0.181 0.000 2.017 73 E HA -0.106 4.244 4.350 0.000 0.000 0.220 73 E C 1.802 178.380 176.600 -0.037 0.000 1.032 73 E CA 1.989 58.339 56.400 -0.083 0.000 0.888 73 E CB -0.718 28.947 29.700 -0.058 0.000 0.801 73 E HN 1.171 nan 8.360 nan 0.000 0.503 74 G N -0.046 108.735 108.800 -0.031 0.000 2.537 74 G HA2 0.494 4.454 3.960 0.000 0.000 0.323 74 G HA3 0.494 4.454 3.960 0.000 0.000 0.323 74 G C -0.657 174.253 174.900 0.017 0.000 1.207 74 G CA -0.380 44.709 45.100 -0.018 0.000 0.976 74 G HN 0.381 nan 8.290 nan 0.000 0.487 75 H N -1.367 117.660 119.070 -0.072 0.000 2.949 75 H HA 0.412 4.968 4.556 0.000 0.000 0.356 75 H C -0.758 174.541 175.328 -0.049 0.000 1.212 75 H CA -0.856 55.150 56.048 -0.069 0.000 1.136 75 H CB 1.816 31.521 29.762 -0.094 0.000 1.869 75 H HN 0.527 nan 8.280 nan 0.000 0.556 76 N N 1.254 119.980 118.700 0.044 0.000 2.235 76 N HA 0.096 4.836 4.740 0.000 0.000 0.231 76 N C -0.673 174.886 175.510 0.081 0.000 1.177 76 N CA -0.314 52.735 53.050 -0.001 0.000 0.874 76 N CB 0.585 39.076 38.487 0.006 0.000 1.097 76 N HN 0.408 nan 8.380 nan 0.000 0.518 77 L N 2.322 123.694 121.223 0.248 0.000 2.418 77 L HA 0.122 4.462 4.340 0.000 0.000 0.274 77 L C 0.697 177.634 176.870 0.113 0.000 1.135 77 L CA -0.242 54.694 54.840 0.160 0.000 0.870 77 L CB 0.706 42.815 42.059 0.084 0.000 1.154 77 L HN 0.253 nan 8.230 nan 0.000 0.462 78 Q N 2.464 122.288 119.800 0.040 0.000 2.226 78 Q HA 0.180 4.520 4.340 0.000 0.000 0.256 78 Q C 0.496 176.457 176.000 -0.065 0.000 0.962 78 Q CA -0.770 55.037 55.803 0.007 0.000 0.887 78 Q CB 1.640 30.393 28.738 0.024 0.000 1.282 78 Q HN 0.575 nan 8.270 nan 0.000 0.449 79 E N 0.841 120.958 120.200 -0.138 0.000 2.483 79 E HA -0.240 4.110 4.350 0.000 0.000 0.205 79 E C -0.306 175.811 176.600 -0.806 0.000 1.075 79 E CA 0.985 57.149 56.400 -0.394 0.000 0.889 79 E CB 0.142 29.609 29.700 -0.388 0.000 0.816 79 E HN 0.631 nan 8.360 nan 0.000 0.567 80 H N -0.961 118.107 119.070 -0.004 0.000 3.237 80 H HA 0.225 4.781 4.556 0.000 0.000 0.224 80 H C -0.892 174.425 175.328 -0.018 0.000 1.370 80 H CA -0.293 55.747 56.048 -0.014 0.000 1.112 80 H CB 0.281 30.036 29.762 -0.013 0.000 2.482 80 H HN -0.126 nan 8.280 nan 0.000 0.561 81 S N 1.147 116.867 115.700 0.034 0.000 2.578 81 S HA 0.338 4.808 4.470 0.000 0.000 0.283 81 S C 0.635 175.225 174.600 -0.018 0.000 1.195 81 S CA -0.562 57.651 58.200 0.022 0.000 1.050 81 S CB 1.765 64.980 63.200 0.026 0.000 1.012 81 S HN 0.100 nan 8.310 nan 0.000 0.511 82 V N 4.371 124.251 119.914 -0.057 0.000 2.470 82 V HA 0.256 4.376 4.120 0.000 0.000 0.276 82 V C 0.609 176.617 176.094 -0.143 0.000 1.040 82 V CA -0.035 62.148 62.300 -0.195 0.000 1.008 82 V CB 0.637 32.215 31.823 -0.407 0.000 0.990 82 V HN 0.640 nan 8.190 nan 0.000 0.477 83 V N 5.787 125.641 119.914 -0.101 0.000 3.770 83 V HA 0.781 4.901 4.120 0.000 0.000 0.288 83 V C -0.975 175.192 176.094 0.121 0.000 1.291 83 V CA -0.769 61.557 62.300 0.042 0.000 0.948 83 V CB 2.144 33.975 31.823 0.013 0.000 1.269 83 V HN 0.713 nan 8.190 nan 0.000 0.469 84 L N 1.239 122.555 121.223 0.154 0.000 2.849 84 L HA 0.492 4.832 4.340 0.000 0.000 0.256 84 L C -0.828 176.146 176.870 0.173 0.000 0.951 84 L CA 0.153 55.113 54.840 0.200 0.000 1.003 84 L CB 1.093 43.336 42.059 0.307 0.000 1.408 84 L HN 0.550 nan 8.230 nan 0.000 0.463 85 I N 4.027 124.671 120.570 0.122 0.000 2.754 85 I HA 0.260 4.430 4.170 0.000 0.000 0.285 85 I C 0.827 177.092 176.117 0.246 0.000 1.166 85 I CA 0.294 61.664 61.300 0.115 0.000 1.417 85 I CB 0.692 38.628 38.000 -0.106 0.000 1.382 85 I HN 0.814 nan 8.210 nan 0.000 0.588 86 R N 3.453 124.146 120.500 0.322 0.000 2.508 86 R HA 0.452 4.792 4.340 0.000 0.000 0.420 86 R C -0.073 176.366 176.300 0.232 0.000 0.866 86 R CA -0.006 56.286 56.100 0.319 0.000 1.103 86 R CB 0.117 30.711 30.300 0.489 0.000 1.657 86 R HN 0.823 nan 8.270 nan 0.000 0.562 87 G N -0.467 108.531 108.800 0.330 0.000 2.631 87 G HA2 0.320 4.280 3.960 0.000 0.000 0.504 87 G HA3 0.320 4.280 3.960 0.000 0.000 0.504 87 G C 0.162 175.051 174.900 -0.019 0.000 1.306 87 G CA -0.381 44.774 45.100 0.091 0.000 0.897 87 G HN 1.379 nan 8.290 nan 0.000 0.520 88 G N -1.325 107.359 108.800 -0.193 0.000 2.655 88 G HA2 0.454 4.414 3.960 0.000 0.000 0.680 88 G HA3 0.454 4.414 3.960 0.000 0.000 0.680 88 G C -0.130 174.688 174.900 -0.137 0.000 1.302 88 G CA 0.821 45.719 45.100 -0.336 0.000 0.872 88 G HN 1.889 nan 8.290 nan 0.000 0.540 89 R N -2.487 117.976 120.500 -0.060 0.000 4.066 89 R HA 0.763 5.103 4.340 0.000 0.000 0.183 89 R C -1.385 174.919 176.300 0.005 0.000 0.838 89 R CA -0.218 55.882 56.100 -0.000 0.000 0.615 89 R CB 0.712 30.973 30.300 -0.065 0.000 1.595 89 R HN 1.363 nan 8.270 nan 0.000 0.355 90 V N 1.418 121.306 119.914 -0.044 0.000 2.972 90 V HA 0.080 4.200 4.120 0.000 0.000 0.256 90 V C -0.695 175.370 176.094 -0.049 0.000 1.564 90 V CA -0.727 61.527 62.300 -0.076 0.000 0.895 90 V CB 1.597 33.344 31.823 -0.127 0.000 1.143 90 V HN 0.586 nan 8.190 nan 0.000 0.480 91 K N 1.303 121.677 120.400 -0.043 0.000 2.632 91 K HA 0.122 4.442 4.320 0.000 0.000 0.196 91 K C 0.678 177.263 176.600 -0.025 0.000 1.023 91 K CA 0.753 57.022 56.287 -0.031 0.000 1.098 91 K CB -0.059 32.425 32.500 -0.027 0.000 0.862 91 K HN 0.710 nan 8.250 nan 0.000 0.504 92 D N -1.285 119.096 120.400 -0.031 0.000 2.766 92 D HA 0.133 4.773 4.640 0.000 0.000 0.284 92 D C -0.335 175.955 176.300 -0.016 0.000 1.050 92 D CA 0.312 54.298 54.000 -0.023 0.000 0.945 92 D CB 0.479 41.263 40.800 -0.028 0.000 1.272 92 D HN 0.016 nan 8.370 nan 0.000 0.482 93 L N 2.351 123.561 121.223 -0.021 0.000 2.397 93 L HA 0.426 4.766 4.340 0.000 0.000 0.263 93 L C -2.347 174.525 176.870 0.003 0.000 1.136 93 L CA -1.686 53.152 54.840 -0.004 0.000 1.019 93 L CB 0.522 42.582 42.059 0.002 0.000 1.352 93 L HN -0.300 nan 8.230 nan 0.000 0.420 94 P HA -0.014 nan 4.420 nan 0.000 0.263 94 P C 0.729 178.041 177.300 0.019 0.000 1.175 94 P CA 0.703 63.807 63.100 0.006 0.000 0.761 94 P CB 0.646 32.349 31.700 0.005 0.000 0.794 95 G N 1.722 110.535 108.800 0.021 0.000 2.473 95 G HA2 -0.040 3.920 3.960 0.000 0.000 0.289 95 G HA3 -0.040 3.920 3.960 0.000 0.000 0.289 95 G C -0.380 174.559 174.900 0.065 0.000 1.084 95 G CA -0.314 44.810 45.100 0.040 0.000 1.215 95 G HN 0.495 nan 8.290 nan 0.000 0.527 96 V N 0.987 120.941 119.914 0.067 0.000 2.881 96 V HA 0.285 4.405 4.120 0.000 0.000 0.254 96 V C 0.959 177.107 176.094 0.090 0.000 0.880 96 V CA -0.642 61.728 62.300 0.117 0.000 0.926 96 V CB 0.926 32.806 31.823 0.095 0.000 1.033 96 V HN 0.548 nan 8.190 nan 0.000 0.501 97 R N 1.308 121.859 120.500 0.086 0.000 2.320 97 R HA 0.317 4.657 4.340 0.000 0.000 0.211 97 R C -0.389 175.567 176.300 -0.573 0.000 0.931 97 R CA 0.695 56.620 56.100 -0.292 0.000 1.071 97 R CB 0.281 30.260 30.300 -0.534 0.000 1.025 97 R HN 0.646 nan 8.270 nan 0.000 0.495 98 Y N -2.618 117.791 120.300 0.182 0.000 2.900 98 Y HA 0.419 4.969 4.550 0.000 0.000 0.318 98 Y C -0.224 175.977 175.900 0.502 0.000 1.457 98 Y CA -1.348 56.896 58.100 0.240 0.000 1.082 98 Y CB 0.787 39.346 38.460 0.165 0.000 1.419 98 Y HN -0.189 nan 8.280 nan 0.000 0.459 99 H N -0.527 118.767 119.070 0.373 0.000 2.949 99 H HA 0.676 5.232 4.556 0.000 0.000 0.356 99 H C -1.209 174.250 175.328 0.218 0.000 1.212 99 H CA -0.967 55.274 56.048 0.323 0.000 1.136 99 H CB 1.686 31.631 29.762 0.306 0.000 1.869 99 H HN 0.442 nan 8.280 nan 0.000 0.556 100 I N 1.423 122.115 120.570 0.204 0.000 2.525 100 I HA 0.155 4.325 4.170 0.000 0.000 0.301 100 I C 0.532 176.732 176.117 0.138 0.000 0.992 100 I CA -1.091 60.278 61.300 0.115 0.000 1.162 100 I CB 1.949 39.934 38.000 -0.024 0.000 1.332 100 I HN 0.406 nan 8.210 nan 0.000 0.458 101 V N 3.106 123.091 119.914 0.119 0.000 2.800 101 V HA 0.235 4.355 4.120 0.000 0.000 0.365 101 V C 0.882 177.001 176.094 0.042 0.000 1.527 101 V CA -0.648 61.696 62.300 0.073 0.000 1.623 101 V CB -1.360 30.480 31.823 0.027 0.000 1.407 101 V HN 0.644 nan 8.190 nan 0.000 0.527 102 R N 1.615 122.151 120.500 0.060 0.000 2.505 102 R HA 0.160 4.500 4.340 0.000 0.000 0.274 102 R C 1.487 177.801 176.300 0.024 0.000 0.955 102 R CA 1.159 57.288 56.100 0.049 0.000 1.109 102 R CB -0.194 30.152 30.300 0.076 0.000 0.890 102 R HN 1.028 nan 8.270 nan 0.000 0.415 103 G N 0.961 109.767 108.800 0.010 0.000 2.279 103 G HA2 -0.272 3.688 3.960 0.000 0.000 0.223 103 G HA3 -0.272 3.688 3.960 0.000 0.000 0.223 103 G C -0.043 174.818 174.900 -0.065 0.000 1.015 103 G CA -0.080 45.008 45.100 -0.020 0.000 0.621 103 G HN 0.465 nan 8.290 nan 0.000 0.506 104 V N 1.852 121.711 119.914 -0.091 0.000 2.394 104 V HA 0.701 4.821 4.120 0.000 0.000 0.282 104 V C 0.792 176.817 176.094 -0.114 0.000 1.031 104 V CA -0.018 62.143 62.300 -0.232 0.000 0.881 104 V CB 0.099 31.717 31.823 -0.341 0.000 0.982 104 V HN 0.611 nan 8.190 nan 0.000 0.451 105 Y N 1.607 121.898 120.300 -0.015 0.000 2.921 105 Y HA -0.281 4.269 4.550 0.000 0.000 0.465 105 Y C 0.582 176.481 175.900 -0.001 0.000 1.213 105 Y CA 0.482 58.579 58.100 -0.006 0.000 2.445 105 Y CB -0.653 37.805 38.460 -0.002 0.000 1.250 105 Y HN 0.667 nan 8.280 nan 0.000 0.635 106 D N 1.554 122.090 120.400 0.226 0.000 2.498 106 D HA 0.463 5.103 4.640 0.000 0.000 0.229 106 D C 0.360 176.716 176.300 0.094 0.000 1.188 106 D CA 0.950 55.018 54.000 0.113 0.000 1.028 106 D CB 0.532 41.379 40.800 0.079 0.000 1.087 106 D HN 0.704 nan 8.370 nan 0.000 0.510 107 A N 1.026 123.890 122.820 0.074 0.000 1.546 107 A HA 0.560 4.881 4.320 0.000 0.000 0.212 107 A C 0.646 178.254 177.584 0.039 0.000 1.754 107 A CA 0.413 52.484 52.037 0.056 0.000 1.318 107 A CB -0.388 18.647 19.000 0.058 0.000 1.228 107 A HN 0.684 nan 8.150 nan 0.000 0.426 108 A N 0.616 123.453 122.820 0.028 0.000 1.463 108 A HA 0.266 4.586 4.320 0.000 0.000 0.231 108 A C 1.250 178.850 177.584 0.028 0.000 1.159 108 A CA 1.024 53.073 52.037 0.020 0.000 0.916 108 A CB -1.593 17.417 19.000 0.015 0.000 1.047 108 A HN 2.291 nan 8.150 nan 0.000 0.190 109 G N 1.208 110.031 108.800 0.039 0.000 3.168 109 G HA2 0.389 4.349 3.960 0.000 0.000 0.238 109 G HA3 0.389 4.349 3.960 0.000 0.000 0.238 109 G C 0.534 175.456 174.900 0.035 0.000 1.256 109 G CA -0.079 45.055 45.100 0.056 0.000 0.872 109 G HN 2.201 nan 8.290 nan 0.000 0.609 110 V N 0.041 119.970 119.914 0.026 0.000 2.617 110 V HA 0.040 4.160 4.120 0.000 0.000 0.304 110 V C 1.355 177.458 176.094 0.014 0.000 1.040 110 V CA 0.258 62.559 62.300 0.001 0.000 1.149 110 V CB 0.588 32.392 31.823 -0.032 0.000 0.914 110 V HN 0.824 nan 8.190 nan 0.000 0.487 111 K N 1.659 122.062 120.400 0.004 0.000 2.442 111 K HA -0.024 4.296 4.320 0.000 0.000 0.198 111 K C 0.231 176.836 176.600 0.007 0.000 1.042 111 K CA 0.959 57.249 56.287 0.005 0.000 0.958 111 K CB -0.010 32.489 32.500 -0.003 0.000 0.766 111 K HN 0.812 nan 8.250 nan 0.000 0.474 112 D N 1.421 121.824 120.400 0.006 0.000 3.163 112 D HA 0.084 4.724 4.640 0.000 0.000 0.284 112 D C -0.041 176.272 176.300 0.022 0.000 1.368 112 D CA -0.081 53.924 54.000 0.009 0.000 0.895 112 D CB 0.410 41.210 40.800 0.000 0.000 1.061 112 D HN -0.110 nan 8.370 nan 0.000 0.496 113 R N 0.621 121.141 120.500 0.033 0.000 2.778 113 R HA 0.447 4.787 4.340 0.000 0.000 0.277 113 R C 0.631 176.959 176.300 0.046 0.000 0.977 113 R CA -0.462 55.671 56.100 0.055 0.000 0.950 113 R CB 2.028 32.376 30.300 0.081 0.000 1.165 113 R HN 0.011 nan 8.270 nan 0.000 0.474 114 K N 0.584 121.015 120.400 0.051 0.000 2.648 114 K HA 0.202 4.522 4.320 0.000 0.000 0.194 114 K C 0.741 177.362 176.600 0.036 0.000 1.721 114 K CA -0.189 56.120 56.287 0.037 0.000 1.183 114 K CB 0.914 33.431 32.500 0.029 0.000 1.618 114 K HN 0.257 nan 8.250 nan 0.000 0.595 115 K N 1.494 121.923 120.400 0.048 0.000 2.849 115 K HA 0.083 4.403 4.320 0.000 0.000 0.175 115 K C 0.964 177.579 176.600 0.025 0.000 1.113 115 K CA 0.879 57.189 56.287 0.037 0.000 1.286 115 K CB -0.123 32.404 32.500 0.045 0.000 1.776 115 K HN -0.004 nan 8.250 nan 0.000 0.472 116 S N 2.812 118.524 115.700 0.019 0.000 3.397 116 S HA 0.021 4.491 4.470 0.000 0.000 0.242 116 S C 0.714 175.287 174.600 -0.044 0.000 1.173 116 S CA 0.139 58.318 58.200 -0.034 0.000 1.225 116 S CB -0.713 62.435 63.200 -0.086 0.000 1.188 116 S HN 0.227 nan 8.310 nan 0.000 0.459 117 R N 0.575 121.075 120.500 -0.000 0.000 2.397 117 R HA -0.030 4.310 4.340 0.000 0.000 0.213 117 R C 1.607 177.903 176.300 -0.008 0.000 1.102 117 R CA 0.792 56.902 56.100 0.017 0.000 1.040 117 R CB -0.450 29.863 30.300 0.022 0.000 0.844 117 R HN 0.516 nan 8.270 nan 0.000 0.478 118 S N 0.809 116.483 115.700 -0.044 0.000 2.336 118 S HA -0.017 4.454 4.470 0.000 0.000 0.216 118 S C 0.687 175.246 174.600 -0.068 0.000 1.032 118 S CA 0.813 58.984 58.200 -0.049 0.000 0.973 118 S CB 0.187 63.355 63.200 -0.055 0.000 0.888 118 S HN 0.265 nan 8.310 nan 0.000 0.455 119 K N 0.328 120.630 120.400 -0.163 0.000 2.219 119 K HA 0.181 4.501 4.320 0.000 0.000 0.258 119 K C -0.364 176.136 176.600 -0.166 0.000 1.008 119 K CA -0.027 56.088 56.287 -0.286 0.000 0.928 119 K CB 0.057 32.173 32.500 -0.639 0.000 0.983 119 K HN 0.424 nan 8.250 nan 0.000 0.484 120 Y N -1.448 118.879 120.300 0.044 0.000 4.668 120 Y HA -0.243 4.307 4.550 0.000 0.000 0.234 120 Y C 0.935 176.844 175.900 0.016 0.000 1.056 120 Y CA -0.286 57.833 58.100 0.032 0.000 2.025 120 Y CB -2.220 36.262 38.460 0.035 0.000 1.613 120 Y HN 1.035 nan 8.280 nan 0.000 0.653 121 G N 2.568 111.449 108.800 0.135 0.000 2.816 121 G HA2 0.005 3.965 3.960 0.000 0.000 0.341 121 G HA3 0.005 3.965 3.960 0.000 0.000 0.341 121 G C 0.278 175.210 174.900 0.053 0.000 0.171 121 G CA 1.203 46.340 45.100 0.063 0.000 1.218 121 G HN 0.873 nan 8.290 nan 0.000 0.433 122 T N -0.187 114.393 114.554 0.043 0.000 2.916 122 T HA 0.631 4.981 4.350 0.000 0.000 0.305 122 T C 0.501 175.211 174.700 0.017 0.000 1.119 122 T CA -1.035 61.084 62.100 0.032 0.000 1.008 122 T CB 2.389 71.282 68.868 0.041 0.000 1.129 122 T HN 0.471 nan 8.240 nan 0.000 0.480 123 K N 0.794 121.199 120.400 0.008 0.000 3.065 123 K HA 0.299 4.619 4.320 0.000 0.000 0.355 123 K C 0.205 176.808 176.600 0.005 0.000 1.026 123 K CA -0.447 55.841 56.287 0.002 0.000 1.177 123 K CB 0.164 32.662 32.500 -0.003 0.000 1.076 123 K HN 0.600 nan 8.250 nan 0.000 0.456 124 K N 1.599 122.001 120.400 0.002 0.000 2.318 124 K HA 0.337 4.657 4.320 0.000 0.000 0.249 124 K C -2.429 174.173 176.600 0.004 0.000 0.942 124 K CA -1.687 54.602 56.287 0.003 0.000 0.808 124 K CB 1.381 33.881 32.500 0.000 0.000 1.189 124 K HN 0.346 nan 8.250 nan 0.000 0.428 125 P HA 0.285 nan 4.420 nan 0.000 0.280 125 P C -1.407 175.894 177.300 0.003 0.000 1.272 125 P CA -0.624 62.478 63.100 0.005 0.000 0.819 125 P CB 0.865 32.569 31.700 0.007 0.000 1.122 126 K N -0.930 119.472 120.400 0.002 0.000 3.016 126 K HA 0.262 4.582 4.320 0.000 0.000 0.226 126 K C 0.207 176.808 176.600 0.002 0.000 1.245 126 K CA -0.372 55.916 56.287 0.002 0.000 1.174 126 K CB -0.111 32.390 32.500 0.001 0.000 1.572 126 K HN 0.390 nan 8.250 nan 0.000 0.462 127 E N 2.045 122.247 120.200 0.003 0.000 2.415 127 E HA 0.261 4.611 4.350 0.000 0.000 0.260 127 E C -0.172 176.429 176.600 0.002 0.000 1.016 127 E CA 0.358 56.760 56.400 0.003 0.000 0.924 127 E CB 0.203 29.905 29.700 0.004 0.000 0.961 127 E HN 0.606 nan 8.360 nan 0.000 0.459 128 A N 0.000 122.821 122.820 0.002 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 0.002 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