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 2uxc_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 -1.412 113.141 114.554 -0.001 0.000 2.766 6 T HA 0.286 4.636 4.350 0.000 0.000 0.295 6 T C 1.310 176.010 174.700 -0.001 0.000 1.024 6 T CA -0.666 61.433 62.100 -0.001 0.000 1.018 6 T CB 0.454 69.322 68.868 -0.001 0.000 1.002 6 T HN 0.258 nan 8.240 nan 0.000 0.532 7 I N 1.251 121.821 120.570 -0.001 0.000 2.315 7 I HA -0.095 4.075 4.170 0.000 0.000 0.248 7 I C 2.513 178.629 176.117 -0.001 0.000 1.117 7 I CA 1.380 62.679 61.300 -0.001 0.000 1.404 7 I CB -1.651 36.348 38.000 -0.001 0.000 1.071 7 I HN 0.759 nan 8.210 nan 0.000 0.419 8 N N 1.045 119.744 118.700 -0.001 0.000 2.104 8 N HA -0.221 4.519 4.740 0.000 0.000 0.190 8 N C 1.875 177.384 175.510 -0.001 0.000 1.024 8 N CA 1.443 54.492 53.050 -0.001 0.000 0.853 8 N CB 0.004 38.491 38.487 -0.001 0.000 1.008 8 N HN 0.363 nan 8.380 nan 0.000 0.424 9 Q N -0.333 119.466 119.800 -0.001 0.000 2.084 9 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 9 Q C 2.075 178.074 176.000 -0.001 0.000 0.978 9 Q CA 1.017 56.819 55.803 -0.001 0.000 0.844 9 Q CB -0.108 28.629 28.738 -0.001 0.000 0.898 9 Q HN 0.436 nan 8.270 nan 0.000 0.426 10 L N -0.172 121.050 121.223 -0.001 0.000 2.141 10 L HA -0.157 4.183 4.340 0.000 0.000 0.209 10 L C 2.272 179.141 176.870 -0.001 0.000 1.094 10 L CA 0.549 55.388 54.840 -0.001 0.000 0.763 10 L CB -0.205 41.854 42.059 -0.001 0.000 0.908 10 L HN 0.104 nan 8.230 nan 0.000 0.437 11 V N -0.397 119.516 119.914 -0.001 0.000 2.453 11 V HA -0.232 3.888 4.120 0.000 0.000 0.247 11 V C 2.584 178.677 176.094 -0.001 0.000 1.048 11 V CA 1.552 63.852 62.300 -0.001 0.000 1.049 11 V CB -0.338 31.485 31.823 -0.001 0.000 0.672 11 V HN 0.372 nan 8.190 nan 0.000 0.457 12 R N -0.396 120.103 120.500 -0.001 0.000 2.073 12 R HA -0.043 4.297 4.340 0.000 0.000 0.229 12 R C 2.137 178.436 176.300 -0.001 0.000 1.120 12 R CA 1.354 57.454 56.100 -0.001 0.000 0.967 12 R CB 0.021 30.321 30.300 -0.001 0.000 0.862 12 R HN 0.446 nan 8.270 nan 0.000 0.436 13 K N -1.774 118.625 120.400 -0.001 0.000 2.462 13 K HA 0.233 4.553 4.320 0.000 0.000 0.201 13 K C 0.466 177.065 176.600 -0.001 0.000 1.268 13 K CA 0.485 56.772 56.287 -0.001 0.000 0.933 13 K CB 1.227 33.727 32.500 -0.001 0.000 1.162 13 K HN 0.253 nan 8.250 nan 0.000 0.527 14 G N 2.769 111.568 108.800 -0.001 0.000 2.916 14 G HA2 -0.234 3.726 3.960 0.000 0.000 0.533 14 G HA3 -0.234 3.726 3.960 0.000 0.000 0.533 14 G C -0.787 174.112 174.900 -0.001 0.000 1.516 14 G CA -0.649 44.450 45.100 -0.001 0.000 0.944 14 G HN 0.054 nan 8.290 nan 0.000 0.555 15 R N 0.401 120.900 120.500 -0.002 0.000 2.615 15 R HA 0.379 4.719 4.340 0.000 0.000 0.270 15 R C 0.600 176.899 176.300 -0.002 0.000 1.081 15 R CA -0.340 55.759 56.100 -0.002 0.000 1.154 15 R CB 0.704 31.003 30.300 -0.002 0.000 1.063 15 R HN 0.776 nan 8.270 nan 0.000 0.519 16 E N 2.167 122.366 120.200 -0.002 0.000 2.113 16 E HA 0.094 4.444 4.350 0.000 0.000 0.273 16 E C -0.724 175.875 176.600 -0.002 0.000 0.924 16 E CA -0.654 55.745 56.400 -0.002 0.000 0.764 16 E CB 0.736 30.436 29.700 -0.001 0.000 1.104 16 E HN 0.067 nan 8.360 nan 0.000 0.406 17 K N 2.942 123.341 120.400 -0.002 0.000 2.436 17 K HA 0.095 4.415 4.320 0.000 0.000 0.282 17 K C -0.377 176.221 176.600 -0.003 0.000 1.044 17 K CA -0.096 56.189 56.287 -0.003 0.000 1.028 17 K CB 0.968 33.466 32.500 -0.003 0.000 0.919 17 K HN 0.353 nan 8.250 nan 0.000 0.474 18 V N 4.994 124.905 119.914 -0.004 0.000 2.614 18 V HA 0.110 4.230 4.120 0.000 0.000 0.291 18 V C 1.076 177.168 176.094 -0.005 0.000 1.049 18 V CA -0.249 62.048 62.300 -0.004 0.000 1.038 18 V CB 0.574 32.394 31.823 -0.005 0.000 0.980 18 V HN 0.628 nan 8.190 nan 0.000 0.481 19 R N 3.081 123.579 120.500 -0.004 0.000 2.543 19 R HA 0.517 4.857 4.340 0.000 0.000 0.268 19 R C -0.512 175.785 176.300 -0.006 0.000 1.067 19 R CA -0.715 55.383 56.100 -0.004 0.000 1.142 19 R CB 0.882 31.181 30.300 -0.001 0.000 1.110 19 R HN 0.611 nan 8.270 nan 0.000 0.549 20 K N 1.520 121.916 120.400 -0.007 0.000 2.274 20 K HA 0.273 4.593 4.320 0.000 0.000 0.262 20 K C -0.784 175.811 176.600 -0.009 0.000 0.961 20 K CA -0.599 55.682 56.287 -0.010 0.000 0.833 20 K CB 1.950 34.442 32.500 -0.014 0.000 1.102 20 K HN 0.201 nan 8.250 nan 0.000 0.436 21 K N 1.703 122.097 120.400 -0.010 0.000 2.263 21 K HA 0.141 4.461 4.320 0.000 0.000 0.272 21 K C -0.154 176.438 176.600 -0.014 0.000 1.033 21 K CA -0.378 55.905 56.287 -0.007 0.000 0.884 21 K CB 1.693 34.192 32.500 -0.003 0.000 1.107 21 K HN 0.529 nan 8.250 nan 0.000 0.460 22 S N 2.382 118.075 115.700 -0.013 0.000 2.558 22 S HA -0.001 4.469 4.470 0.000 0.000 0.288 22 S C 0.634 175.215 174.600 -0.032 0.000 1.318 22 S CA 0.246 58.431 58.200 -0.024 0.000 1.056 22 S CB 0.481 63.670 63.200 -0.017 0.000 0.853 22 S HN 0.585 nan 8.310 nan 0.000 0.505 23 K N 2.580 122.944 120.400 -0.060 0.000 2.353 23 K HA 0.229 4.549 4.320 0.000 0.000 0.195 23 K C -0.465 176.048 176.600 -0.145 0.000 1.031 23 K CA 0.097 56.329 56.287 -0.092 0.000 1.079 23 K CB 0.716 33.150 32.500 -0.110 0.000 0.857 23 K HN 0.427 nan 8.250 nan 0.000 0.535 24 V N 2.699 122.554 119.914 -0.097 0.000 2.454 24 V HA 0.167 4.287 4.120 0.000 0.000 0.255 24 V C -2.599 173.530 176.094 0.059 0.000 1.009 24 V CA -1.238 61.023 62.300 -0.065 0.000 1.149 24 V CB 0.820 32.595 31.823 -0.080 0.000 1.418 24 V HN -0.057 nan 8.190 nan 0.000 0.567 25 P HA 0.107 nan 4.420 nan 0.000 0.238 25 P C 0.884 178.025 177.300 -0.266 0.000 1.649 25 P CA 0.350 63.411 63.100 -0.065 0.000 0.960 25 P CB 0.050 31.731 31.700 -0.031 0.000 1.911 26 A N 1.185 123.948 122.820 -0.095 0.000 2.359 26 A HA 0.183 4.503 4.320 0.000 0.000 0.240 26 A C 0.703 178.180 177.584 -0.180 0.000 1.306 26 A CA -0.227 51.710 52.037 -0.166 0.000 0.898 26 A CB -1.115 17.899 19.000 0.022 0.000 0.956 26 A HN 0.367 nan 8.150 nan 0.000 0.497 27 L N -1.551 119.548 121.223 -0.206 0.000 0.728 27 L HA -0.362 3.978 4.340 0.000 0.000 0.357 27 L C 1.196 178.046 176.870 -0.032 0.000 1.089 27 L CA 1.832 56.623 54.840 -0.082 0.000 1.221 27 L CB -0.327 41.721 42.059 -0.019 0.000 0.123 27 L HN 0.757 nan 8.230 nan 0.000 0.126 28 K N 0.596 120.997 120.400 0.001 0.000 3.184 28 K HA -0.243 4.077 4.320 0.000 0.000 0.301 28 K C 0.904 177.500 176.600 -0.007 0.000 1.170 28 K CA 1.626 57.916 56.287 0.005 0.000 0.897 28 K CB -1.790 30.718 32.500 0.014 0.000 1.218 28 K HN 2.191 nan 8.250 nan 0.000 0.441 29 G N -0.315 108.473 108.800 -0.020 0.000 2.441 29 G HA2 -0.215 3.745 3.960 0.000 0.000 0.298 29 G HA3 -0.215 3.745 3.960 0.000 0.000 0.298 29 G C 0.216 175.093 174.900 -0.038 0.000 0.949 29 G CA 0.898 45.980 45.100 -0.031 0.000 1.072 29 G HN 0.820 nan 8.290 nan 0.000 0.512 30 A N -0.099 122.701 122.820 -0.034 0.000 2.272 30 A HA 0.806 5.126 4.320 0.000 0.000 0.275 30 A C -0.116 177.406 177.584 -0.103 0.000 1.096 30 A CA -0.607 51.410 52.037 -0.033 0.000 0.822 30 A CB 0.694 19.701 19.000 0.012 0.000 1.088 30 A HN 0.177 nan 8.150 nan 0.000 0.495 31 P HA 0.180 nan 4.420 nan 0.000 0.224 31 P C -0.650 176.166 177.300 -0.805 0.000 1.157 31 P CA 0.939 63.745 63.100 -0.489 0.000 0.799 31 P CB 0.105 31.515 31.700 -0.483 0.000 0.809 32 F N -1.867 118.092 119.950 0.015 0.000 2.631 32 F HA 0.587 5.114 4.527 0.000 0.000 0.308 32 F C 0.181 175.996 175.800 0.025 0.000 1.097 32 F CA -1.085 56.929 58.000 0.023 0.000 0.952 32 F CB 1.660 40.667 39.000 0.012 0.000 1.307 32 F HN -0.505 nan 8.300 nan 0.000 0.450 33 R N 1.204 121.835 120.500 0.218 0.000 2.686 33 R HA 0.606 4.946 4.340 0.000 0.000 0.286 33 R C -1.192 175.189 176.300 0.135 0.000 0.969 33 R CA -0.794 55.378 56.100 0.120 0.000 0.898 33 R CB 1.874 32.187 30.300 0.021 0.000 1.183 33 R HN 0.773 nan 8.270 nan 0.000 0.456 34 R N 1.634 122.211 120.500 0.128 0.000 2.404 34 R HA 0.699 5.039 4.340 0.000 0.000 0.291 34 R C -0.702 175.642 176.300 0.074 0.000 1.025 34 R CA -0.199 55.991 56.100 0.149 0.000 0.991 34 R CB 1.336 31.725 30.300 0.149 0.000 1.053 34 R HN 0.822 nan 8.270 nan 0.000 0.479 35 G N 1.100 109.943 108.800 0.072 0.000 2.721 35 G HA2 0.535 4.495 3.960 0.000 0.000 0.296 35 G HA3 0.535 4.495 3.960 0.000 0.000 0.296 35 G C -1.766 173.147 174.900 0.021 0.000 1.383 35 G CA -0.492 44.625 45.100 0.030 0.000 0.788 35 G HN 0.473 nan 8.290 nan 0.000 0.500 36 V N -0.740 119.178 119.914 0.007 0.000 2.876 36 V HA 0.432 4.552 4.120 0.000 0.000 0.312 36 V C -0.039 176.065 176.094 0.016 0.000 1.085 36 V CA -0.751 61.552 62.300 0.005 0.000 0.945 36 V CB 1.613 33.418 31.823 -0.029 0.000 1.017 36 V HN 1.017 nan 8.190 nan 0.000 0.428 37 C N 2.565 121.889 119.300 0.039 0.000 2.595 37 C HA 0.606 5.066 4.460 0.000 0.000 0.384 37 C C 1.528 176.550 174.990 0.053 0.000 1.289 37 C CA 0.016 59.063 59.018 0.047 0.000 2.372 37 C CB 0.667 28.445 27.740 0.064 0.000 2.593 37 C HN 1.084 nan 8.230 nan 0.000 0.639 38 T N 0.231 114.814 114.554 0.048 0.000 2.964 38 T HA 0.176 4.526 4.350 0.000 0.000 0.161 38 T C 0.429 175.164 174.700 0.058 0.000 0.859 38 T CA -0.097 62.032 62.100 0.049 0.000 1.015 38 T CB -0.415 68.469 68.868 0.027 0.000 2.138 38 T HN 0.434 nan 8.240 nan 0.000 0.367 39 V N 1.853 121.793 119.914 0.043 0.000 3.319 39 V HA 0.341 4.461 4.120 0.000 0.000 0.303 39 V C 0.255 176.375 176.094 0.043 0.000 1.094 39 V CA -0.087 62.237 62.300 0.041 0.000 1.106 39 V CB 1.255 33.097 31.823 0.033 0.000 1.099 39 V HN 0.439 nan 8.190 nan 0.000 0.476 40 V N 1.845 121.785 119.914 0.044 0.000 3.342 40 V HA 0.206 4.326 4.120 0.000 0.000 0.494 40 V C 0.583 176.709 176.094 0.052 0.000 1.598 40 V CA -0.270 62.062 62.300 0.052 0.000 1.948 40 V CB 0.156 32.028 31.823 0.082 0.000 1.274 40 V HN 0.835 nan 8.190 nan 0.000 0.650 41 R N 0.541 121.063 120.500 0.037 0.000 3.372 41 R HA 0.268 4.608 4.340 0.000 0.000 0.245 41 R C -0.073 176.248 176.300 0.036 0.000 1.061 41 R CA 0.890 57.011 56.100 0.035 0.000 1.113 41 R CB 0.371 30.690 30.300 0.031 0.000 0.921 41 R HN 0.407 nan 8.270 nan 0.000 0.485 42 T N -0.041 114.534 114.554 0.035 0.000 2.923 42 T HA 0.477 4.827 4.350 0.000 0.000 0.311 42 T C -1.478 173.247 174.700 0.041 0.000 1.183 42 T CA -0.686 61.436 62.100 0.038 0.000 1.020 42 T CB 2.025 70.916 68.868 0.038 0.000 1.165 42 T HN 0.285 nan 8.240 nan 0.000 0.482 43 V N 1.883 121.827 119.914 0.051 0.000 2.962 43 V HA 0.691 4.811 4.120 0.000 0.000 0.313 43 V C 0.334 176.459 176.094 0.051 0.000 1.099 43 V CA -1.158 61.172 62.300 0.051 0.000 0.971 43 V CB 2.220 34.078 31.823 0.058 0.000 1.028 43 V HN 1.088 nan 8.190 nan 0.000 0.430 44 T N 1.722 116.300 114.554 0.041 0.000 2.856 44 T HA 0.558 4.908 4.350 0.000 0.000 0.292 44 T C -2.228 172.494 174.700 0.036 0.000 0.980 44 T CA -1.360 60.762 62.100 0.037 0.000 1.091 44 T CB 1.345 70.230 68.868 0.028 0.000 0.936 44 T HN 0.447 nan 8.240 nan 0.000 0.503 45 P HA 0.308 nan 4.420 nan 0.000 0.288 45 P C -0.110 177.202 177.300 0.020 0.000 1.291 45 P CA -0.631 62.486 63.100 0.028 0.000 0.766 45 P CB 0.468 32.184 31.700 0.026 0.000 1.242 46 K N -1.278 119.130 120.400 0.013 0.000 1.966 46 K HA 0.435 4.755 4.320 0.000 0.000 0.252 46 K C 0.637 177.241 176.600 0.008 0.000 1.033 46 K CA -0.792 55.502 56.287 0.011 0.000 1.000 46 K CB 0.071 32.576 32.500 0.008 0.000 1.778 46 K HN 0.007 nan 8.250 nan 0.000 0.750 47 K N -0.363 120.040 120.400 0.005 0.000 1.925 47 K HA -0.245 4.075 4.320 0.000 0.000 0.132 47 K C -1.306 175.297 176.600 0.005 0.000 0.904 47 K CA 2.357 58.646 56.287 0.004 0.000 0.424 47 K CB -1.896 30.604 32.500 0.001 0.000 0.659 47 K HN 0.803 nan 8.250 nan 0.000 0.871 48 P HA 0.247 nan 4.420 nan 0.000 0.305 48 P C -1.001 176.304 177.300 0.008 0.000 1.600 48 P CA 0.086 63.189 63.100 0.006 0.000 1.319 48 P CB 0.213 31.916 31.700 0.004 0.000 1.608 49 N N -0.489 118.217 118.700 0.009 0.000 2.518 49 N HA 0.515 5.255 4.740 0.000 0.000 0.284 49 N C -0.912 174.607 175.510 0.016 0.000 1.230 49 N CA -0.605 52.453 53.050 0.013 0.000 0.941 49 N CB 1.177 39.672 38.487 0.013 0.000 1.219 49 N HN -0.180 nan 8.380 nan 0.000 0.560 50 S N -0.234 115.478 115.700 0.020 0.000 2.592 50 S HA 0.708 5.178 4.470 0.000 0.000 0.275 50 S C -1.832 172.785 174.600 0.028 0.000 1.169 50 S CA -0.351 57.862 58.200 0.023 0.000 0.958 50 S CB 0.870 64.081 63.200 0.018 0.000 1.095 50 S HN 0.808 nan 8.310 nan 0.000 0.471 51 A N 3.488 126.329 122.820 0.034 0.000 2.452 51 A HA 0.550 4.870 4.320 0.000 0.000 0.294 51 A C -2.265 175.348 177.584 0.048 0.000 1.010 51 A CA -0.726 51.336 52.037 0.041 0.000 0.613 51 A CB 0.436 19.466 19.000 0.051 0.000 1.363 51 A HN 0.750 nan 8.150 nan 0.000 0.463 52 L N 1.474 122.728 121.223 0.051 0.000 2.371 52 L HA 0.402 4.742 4.340 0.000 0.000 0.262 52 L C 0.325 177.234 176.870 0.066 0.000 1.054 52 L CA -0.333 54.538 54.840 0.051 0.000 0.924 52 L CB 0.701 42.784 42.059 0.040 0.000 1.295 52 L HN 0.679 nan 8.230 nan 0.000 0.441 53 R N 1.646 122.199 120.500 0.089 0.000 2.438 53 R HA 0.194 4.534 4.340 0.000 0.000 0.287 53 R C -0.349 175.978 176.300 0.045 0.000 1.077 53 R CA -0.489 55.685 56.100 0.123 0.000 1.034 53 R CB 0.702 31.152 30.300 0.250 0.000 0.993 53 R HN 0.159 nan 8.270 nan 0.000 0.459 54 K N 2.148 122.504 120.400 -0.074 0.000 2.316 54 K HA 0.225 4.545 4.320 0.000 0.000 0.289 54 K C -0.536 175.898 176.600 -0.277 0.000 1.070 54 K CA -0.105 56.092 56.287 -0.151 0.000 0.928 54 K CB 0.981 33.370 32.500 -0.186 0.000 1.039 54 K HN 0.228 nan 8.250 nan 0.000 0.480 55 V N 0.476 120.317 119.914 -0.122 0.000 3.184 55 V HA 0.922 5.042 4.120 0.000 0.000 0.308 55 V C -0.744 175.307 176.094 -0.072 0.000 1.243 55 V CA -1.217 61.032 62.300 -0.085 0.000 1.058 55 V CB 2.006 33.843 31.823 0.023 0.000 1.183 55 V HN 0.715 nan 8.190 nan 0.000 0.471 56 A N 0.592 123.396 122.820 -0.027 0.000 2.555 56 A HA 0.658 4.978 4.320 0.000 0.000 0.297 56 A C -1.256 176.338 177.584 0.016 0.000 1.060 56 A CA -0.757 51.274 52.037 -0.010 0.000 0.710 56 A CB 1.526 20.505 19.000 -0.035 0.000 1.282 56 A HN 0.504 nan 8.150 nan 0.000 0.399 57 K N 1.281 121.695 120.400 0.023 0.000 2.276 57 K HA 0.553 4.873 4.320 0.000 0.000 0.283 57 K C -0.721 175.891 176.600 0.019 0.000 1.044 57 K CA -0.194 56.108 56.287 0.026 0.000 0.944 57 K CB 1.519 34.035 32.500 0.027 0.000 1.012 57 K HN 0.480 nan 8.250 nan 0.000 0.472 58 V N 3.444 123.364 119.914 0.011 0.000 2.577 58 V HA 0.298 4.418 4.120 0.000 0.000 0.303 58 V C -0.155 175.940 176.094 0.002 0.000 1.042 58 V CA -1.028 61.275 62.300 0.005 0.000 0.872 58 V CB 1.858 33.680 31.823 -0.002 0.000 0.998 58 V HN 0.565 nan 8.190 nan 0.000 0.423 59 R N 3.956 124.457 120.500 0.001 0.000 2.210 59 R HA 0.474 4.814 4.340 0.000 0.000 0.338 59 R C -0.586 175.718 176.300 0.007 0.000 1.062 59 R CA -0.252 55.849 56.100 0.001 0.000 0.902 59 R CB 0.222 30.512 30.300 -0.016 0.000 1.050 59 R HN 0.475 nan 8.270 nan 0.000 0.461 60 L N 2.253 123.491 121.223 0.026 0.000 2.439 60 L HA 0.224 4.564 4.340 0.000 0.000 0.259 60 L C 1.761 178.653 176.870 0.037 0.000 1.129 60 L CA 0.328 55.185 54.840 0.028 0.000 0.803 60 L CB 1.269 43.343 42.059 0.024 0.000 1.161 60 L HN 0.835 nan 8.230 nan 0.000 0.462 61 T N -3.293 111.280 114.554 0.032 0.000 2.962 61 T HA -0.097 4.253 4.350 0.000 0.000 0.270 61 T C 1.228 175.958 174.700 0.050 0.000 1.088 61 T CA 0.954 63.072 62.100 0.029 0.000 1.127 61 T CB -0.291 68.593 68.868 0.027 0.000 0.883 61 T HN 0.575 nan 8.240 nan 0.000 0.493 62 S N 0.899 116.644 115.700 0.075 0.000 2.840 62 S HA 0.424 4.894 4.470 0.000 0.000 0.235 62 S C 1.557 176.287 174.600 0.216 0.000 0.968 62 S CA -0.075 58.202 58.200 0.129 0.000 1.026 62 S CB -1.174 62.086 63.200 0.101 0.000 0.788 62 S HN 1.103 nan 8.310 nan 0.000 0.487 63 G N 0.478 109.345 108.800 0.113 0.000 2.356 63 G HA2 -0.292 3.668 3.960 0.000 0.000 0.296 63 G HA3 -0.292 3.668 3.960 0.000 0.000 0.296 63 G C -0.343 174.568 174.900 0.020 0.000 1.022 63 G CA 0.364 45.492 45.100 0.046 0.000 0.961 63 G HN 0.631 nan 8.290 nan 0.000 0.510 64 Y N -0.883 119.393 120.300 -0.041 0.000 2.485 64 Y HA 0.566 5.116 4.550 0.000 0.000 0.345 64 Y C 0.019 175.882 175.900 -0.061 0.000 0.998 64 Y CA -1.059 57.010 58.100 -0.053 0.000 1.059 64 Y CB 2.025 40.438 38.460 -0.079 0.000 1.234 64 Y HN 0.157 nan 8.280 nan 0.000 0.461 65 E N 2.471 122.727 120.200 0.094 0.000 2.141 65 E HA 0.536 4.886 4.350 0.000 0.000 0.259 65 E C -1.256 175.382 176.600 0.063 0.000 0.883 65 E CA -0.566 55.861 56.400 0.045 0.000 0.744 65 E CB 1.341 31.046 29.700 0.008 0.000 1.150 65 E HN 0.403 nan 8.360 nan 0.000 0.420 66 V N -0.545 119.385 119.914 0.027 0.000 3.078 66 V HA 0.786 4.906 4.120 0.000 0.000 0.311 66 V C -0.106 176.006 176.094 0.030 0.000 1.138 66 V CA -1.167 61.147 62.300 0.023 0.000 1.007 66 V CB 1.989 33.758 31.823 -0.090 0.000 1.045 66 V HN 0.580 nan 8.190 nan 0.000 0.432 67 T N 0.586 115.189 114.554 0.082 0.000 2.817 67 T HA 0.834 5.184 4.350 0.000 0.000 0.293 67 T C -0.044 174.736 174.700 0.133 0.000 0.964 67 T CA 0.211 62.363 62.100 0.087 0.000 1.085 67 T CB 1.003 69.925 68.868 0.090 0.000 0.921 67 T HN 1.975 nan 8.240 nan 0.000 0.502 68 A N 3.342 126.220 122.820 0.097 0.000 2.355 68 A HA 0.608 4.928 4.320 0.000 0.000 0.317 68 A C -0.879 176.746 177.584 0.069 0.000 1.094 68 A CA -0.983 51.131 52.037 0.129 0.000 0.764 68 A CB 0.898 19.958 19.000 0.100 0.000 1.230 68 A HN 0.897 nan 8.150 nan 0.000 0.448 69 Y N 2.009 122.242 120.300 -0.113 0.000 2.397 69 Y HA 0.444 4.994 4.550 0.000 0.000 0.335 69 Y C 0.065 175.829 175.900 -0.225 0.000 1.213 69 Y CA -0.022 57.931 58.100 -0.245 0.000 1.391 69 Y CB 0.503 38.636 38.460 -0.545 0.000 1.293 69 Y HN 0.502 nan 8.280 nan 0.000 0.557 70 I N 8.783 128.797 120.570 -0.926 0.000 2.503 70 I HA 0.246 4.417 4.170 0.000 0.000 0.277 70 I C -2.331 173.323 176.117 -0.771 0.000 1.078 70 I CA -1.991 58.903 61.300 -0.677 0.000 1.184 70 I CB 0.600 38.172 38.000 -0.714 0.000 1.353 70 I HN 0.426 nan 8.210 nan 0.000 0.490 71 P HA 0.394 nan 4.420 nan 0.000 0.274 71 P C 0.151 177.577 177.300 0.210 0.000 1.237 71 P CA 0.462 63.652 63.100 0.149 0.000 0.793 71 P CB 1.627 33.572 31.700 0.409 0.000 0.977 72 G N 1.201 110.205 108.800 0.339 0.000 2.515 72 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 72 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 72 G C 0.478 175.435 174.900 0.095 0.000 1.274 72 G CA -0.479 44.766 45.100 0.242 0.000 0.874 72 G HN 0.377 nan 8.290 nan 0.000 0.631 73 E N -0.131 120.078 120.200 0.014 0.000 2.021 73 E HA 0.026 4.376 4.350 0.000 0.000 0.200 73 E C 1.537 178.164 176.600 0.045 0.000 1.015 73 E CA 2.135 58.541 56.400 0.011 0.000 0.824 73 E CB -0.293 29.392 29.700 -0.026 0.000 0.762 73 E HN 1.304 nan 8.360 nan 0.000 0.454 74 G N -0.533 108.301 108.800 0.057 0.000 2.690 74 G HA2 0.486 4.446 3.960 0.000 0.000 0.291 74 G HA3 0.486 4.446 3.960 0.000 0.000 0.291 74 G C -0.861 174.118 174.900 0.131 0.000 1.403 74 G CA -0.471 44.676 45.100 0.077 0.000 0.864 74 G HN 0.239 nan 8.290 nan 0.000 0.480 75 H N -1.328 117.732 119.070 -0.015 0.000 3.218 75 H HA 0.549 5.105 4.556 0.000 0.000 0.303 75 H C -0.829 174.494 175.328 -0.008 0.000 1.605 75 H CA -0.624 55.418 56.048 -0.010 0.000 1.298 75 H CB 1.653 31.402 29.762 -0.022 0.000 1.856 75 H HN 0.543 nan 8.280 nan 0.000 0.656 76 N N 0.527 119.277 118.700 0.084 0.000 2.547 76 N HA 0.134 4.874 4.740 0.000 0.000 0.285 76 N C -1.103 174.471 175.510 0.107 0.000 1.600 76 N CA -0.237 52.815 53.050 0.003 0.000 0.872 76 N CB 0.188 38.688 38.487 0.023 0.000 1.412 76 N HN 0.386 nan 8.380 nan 0.000 0.489 77 L N 1.287 122.709 121.223 0.331 0.000 2.265 77 L HA 0.324 4.664 4.340 0.000 0.000 0.288 77 L C 0.814 177.775 176.870 0.152 0.000 1.058 77 L CA -0.323 54.664 54.840 0.245 0.000 0.809 77 L CB 1.220 43.418 42.059 0.232 0.000 1.179 77 L HN 0.064 nan 8.230 nan 0.000 0.429 78 Q N 1.642 121.492 119.800 0.083 0.000 2.846 78 Q HA 0.171 4.511 4.340 0.000 0.000 0.185 78 Q C 0.737 176.775 176.000 0.064 0.000 1.105 78 Q CA -0.616 55.214 55.803 0.045 0.000 0.724 78 Q CB 0.863 29.602 28.738 0.001 0.000 4.033 78 Q HN 0.587 nan 8.270 nan 0.000 0.373 79 E N -0.052 120.177 120.200 0.048 0.000 2.075 79 E HA -0.065 4.285 4.350 0.000 0.000 0.190 79 E C 0.761 177.529 176.600 0.279 0.000 0.969 79 E CA 0.363 56.844 56.400 0.136 0.000 0.815 79 E CB 0.241 30.018 29.700 0.129 0.000 0.776 79 E HN 0.458 nan 8.360 nan 0.000 0.457 80 H N 0.216 119.293 119.070 0.011 0.000 2.568 80 H HA 0.244 4.800 4.556 0.000 0.000 0.302 80 H C -0.426 174.907 175.328 0.007 0.000 1.065 80 H CA -0.775 55.276 56.048 0.005 0.000 1.140 80 H CB 0.484 30.246 29.762 -0.001 0.000 1.474 80 H HN -0.074 nan 8.280 nan 0.000 0.545 81 S N 1.981 117.760 115.700 0.132 0.000 2.488 81 S HA 0.093 4.563 4.470 0.000 0.000 0.278 81 S C 0.606 175.251 174.600 0.075 0.000 1.259 81 S CA -0.592 57.663 58.200 0.091 0.000 1.061 81 S CB 1.184 64.437 63.200 0.088 0.000 0.910 81 S HN 0.110 nan 8.310 nan 0.000 0.491 82 V N 4.467 124.415 119.914 0.057 0.000 2.614 82 V HA 0.411 4.531 4.120 0.000 0.000 0.291 82 V C 0.384 176.570 176.094 0.152 0.000 1.049 82 V CA -0.326 61.990 62.300 0.027 0.000 1.038 82 V CB 0.632 32.387 31.823 -0.113 0.000 0.980 82 V HN 0.647 nan 8.190 nan 0.000 0.481 83 V N 4.462 124.494 119.914 0.198 0.000 3.181 83 V HA 0.552 4.672 4.120 0.000 0.000 0.308 83 V C -0.991 175.294 176.094 0.318 0.000 1.214 83 V CA -0.794 61.663 62.300 0.261 0.000 1.053 83 V CB 2.404 34.299 31.823 0.119 0.000 1.069 83 V HN 0.701 nan 8.190 nan 0.000 0.441 84 L N 2.509 123.828 121.223 0.160 0.000 2.343 84 L HA 0.631 4.971 4.340 0.000 0.000 0.278 84 L C -0.631 176.298 176.870 0.098 0.000 0.996 84 L CA 0.214 55.107 54.840 0.087 0.000 0.831 84 L CB 1.073 43.011 42.059 -0.201 0.000 1.232 84 L HN 0.516 nan 8.230 nan 0.000 0.413 85 I N 5.083 125.747 120.570 0.156 0.000 2.472 85 I HA 0.334 4.504 4.170 0.000 0.000 0.290 85 I C 0.988 177.303 176.117 0.330 0.000 1.016 85 I CA -0.150 61.267 61.300 0.195 0.000 1.348 85 I CB 1.129 39.197 38.000 0.113 0.000 1.417 85 I HN 0.749 nan 8.210 nan 0.000 0.521 86 R N 4.082 124.785 120.500 0.339 0.000 2.509 86 R HA 0.351 4.691 4.340 0.000 0.000 0.297 86 R C 0.330 176.703 176.300 0.122 0.000 0.951 86 R CA 0.080 56.380 56.100 0.334 0.000 1.103 86 R CB 0.497 31.057 30.300 0.433 0.000 1.283 86 R HN 0.761 nan 8.270 nan 0.000 0.534 87 G N -0.069 108.863 108.800 0.220 0.000 3.379 87 G HA2 0.181 4.141 3.960 0.000 0.000 0.653 87 G HA3 0.181 4.141 3.960 0.000 0.000 0.653 87 G C -0.030 174.835 174.900 -0.059 0.000 0.872 87 G CA -0.244 44.894 45.100 0.063 0.000 0.754 87 G HN 0.838 nan 8.290 nan 0.000 0.467 88 G N 2.431 111.173 108.800 -0.097 0.000 1.843 88 G HA2 0.546 4.506 3.960 0.000 0.000 0.278 88 G HA3 0.546 4.506 3.960 0.000 0.000 0.278 88 G C -0.256 174.653 174.900 0.015 0.000 1.708 88 G CA -0.600 44.426 45.100 -0.123 0.000 0.918 88 G HN 0.767 nan 8.290 nan 0.000 0.661 89 R N 0.516 120.967 120.500 -0.082 0.000 2.641 89 R HA 0.461 4.801 4.340 0.000 0.000 0.269 89 R C -0.199 176.107 176.300 0.011 0.000 1.074 89 R CA -0.502 55.568 56.100 -0.050 0.000 1.133 89 R CB 1.666 31.907 30.300 -0.098 0.000 1.029 89 R HN 0.231 nan 8.270 nan 0.000 0.488 90 V N 3.438 123.334 119.914 -0.029 0.000 2.294 90 V HA 0.028 4.148 4.120 0.000 0.000 0.272 90 V C 1.129 177.173 176.094 -0.082 0.000 1.027 90 V CA -0.354 61.881 62.300 -0.109 0.000 0.823 90 V CB 1.019 32.682 31.823 -0.267 0.000 1.030 90 V HN 0.710 nan 8.190 nan 0.000 0.457 91 K N 3.245 123.603 120.400 -0.069 0.000 2.374 91 K HA -0.214 4.106 4.320 0.000 0.000 0.202 91 K C 1.111 177.687 176.600 -0.040 0.000 1.044 91 K CA 1.905 58.163 56.287 -0.050 0.000 0.933 91 K CB -0.004 32.469 32.500 -0.044 0.000 0.745 91 K HN 0.626 nan 8.250 nan 0.000 0.474 92 D N -0.846 119.524 120.400 -0.050 0.000 2.355 92 D HA 0.109 4.749 4.640 0.000 0.000 0.206 92 D C -0.286 176.007 176.300 -0.011 0.000 1.010 92 D CA 0.408 54.392 54.000 -0.027 0.000 0.875 92 D CB 0.325 41.110 40.800 -0.026 0.000 0.966 92 D HN 0.190 nan 8.370 nan 0.000 0.512 93 L N 1.379 122.595 121.223 -0.013 0.000 2.356 93 L HA 0.457 4.797 4.340 0.000 0.000 0.264 93 L C -2.477 174.401 176.870 0.013 0.000 1.029 93 L CA -1.946 52.901 54.840 0.012 0.000 0.897 93 L CB 1.311 43.390 42.059 0.033 0.000 1.256 93 L HN -0.376 nan 8.230 nan 0.000 0.444 94 P HA 0.087 nan 4.420 nan 0.000 0.265 94 P C 1.054 178.372 177.300 0.029 0.000 1.187 94 P CA 0.795 63.904 63.100 0.014 0.000 0.766 94 P CB 0.927 32.635 31.700 0.013 0.000 0.820 95 G N 0.767 109.587 108.800 0.034 0.000 2.213 95 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 95 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 95 G C -0.142 174.808 174.900 0.084 0.000 0.991 95 G CA -0.050 45.085 45.100 0.058 0.000 0.629 95 G HN 0.528 nan 8.290 nan 0.000 0.517 96 V N 0.505 120.459 119.914 0.066 0.000 2.347 96 V HA 0.661 4.781 4.120 0.000 0.000 0.280 96 V C 0.863 176.981 176.094 0.039 0.000 1.021 96 V CA -0.306 62.050 62.300 0.092 0.000 0.847 96 V CB 1.179 33.049 31.823 0.078 0.000 0.990 96 V HN 0.348 nan 8.190 nan 0.000 0.444 97 R N 2.361 122.881 120.500 0.034 0.000 2.531 97 R HA 0.369 4.709 4.340 0.000 0.000 0.316 97 R C -0.966 174.992 176.300 -0.571 0.000 0.955 97 R CA -0.046 55.879 56.100 -0.293 0.000 1.120 97 R CB 0.682 30.697 30.300 -0.475 0.000 1.361 97 R HN 0.678 nan 8.270 nan 0.000 0.534 98 Y N -1.202 119.158 120.300 0.099 0.000 2.524 98 Y HA 0.447 4.997 4.550 0.000 0.000 0.347 98 Y C -0.096 175.930 175.900 0.210 0.000 1.005 98 Y CA -1.483 56.697 58.100 0.133 0.000 1.025 98 Y CB 1.116 39.621 38.460 0.075 0.000 1.275 98 Y HN -0.115 nan 8.280 nan 0.000 0.460 99 H N 1.169 120.360 119.070 0.202 0.000 2.533 99 H HA 0.589 5.145 4.556 0.000 0.000 0.343 99 H C -0.593 174.827 175.328 0.153 0.000 1.160 99 H CA -0.731 55.427 56.048 0.184 0.000 1.218 99 H CB 1.298 31.137 29.762 0.128 0.000 1.566 99 H HN 0.549 nan 8.280 nan 0.000 0.522 100 I N 1.926 122.606 120.570 0.185 0.000 2.440 100 I HA 0.108 4.278 4.170 0.000 0.000 0.294 100 I C -0.237 175.933 176.117 0.088 0.000 0.995 100 I CA -0.816 60.545 61.300 0.102 0.000 1.306 100 I CB 1.394 39.401 38.000 0.013 0.000 1.407 100 I HN 0.183 nan 8.210 nan 0.000 0.501 101 V N 7.157 127.096 119.914 0.041 0.000 2.356 101 V HA 0.177 4.297 4.120 0.000 0.000 0.258 101 V C 0.521 176.584 176.094 -0.052 0.000 1.065 101 V CA -0.707 61.580 62.300 -0.022 0.000 0.935 101 V CB 0.006 31.757 31.823 -0.119 0.000 1.061 101 V HN 0.581 nan 8.190 nan 0.000 0.484 102 R N 3.475 123.963 120.500 -0.021 0.000 2.585 102 R HA 0.286 4.626 4.340 0.000 0.000 0.275 102 R C 1.389 177.673 176.300 -0.028 0.000 1.018 102 R CA 0.806 56.908 56.100 0.003 0.000 1.072 102 R CB -0.002 30.339 30.300 0.069 0.000 0.953 102 R HN 1.066 nan 8.270 nan 0.000 0.419 103 G N 0.585 109.370 108.800 -0.025 0.000 2.195 103 G HA2 -0.250 3.710 3.960 0.000 0.000 0.224 103 G HA3 -0.250 3.710 3.960 0.000 0.000 0.224 103 G C -0.231 174.605 174.900 -0.107 0.000 0.990 103 G CA -0.067 45.005 45.100 -0.047 0.000 0.639 103 G HN 0.431 nan 8.290 nan 0.000 0.514 104 V N 1.411 121.223 119.914 -0.170 0.000 2.417 104 V HA 0.712 4.832 4.120 0.000 0.000 0.291 104 V C 0.914 176.868 176.094 -0.232 0.000 1.024 104 V CA -0.198 61.891 62.300 -0.352 0.000 0.861 104 V CB 0.431 31.883 31.823 -0.619 0.000 0.985 104 V HN 0.567 nan 8.190 nan 0.000 0.436 105 Y N 1.578 121.864 120.300 -0.023 0.000 2.896 105 Y HA -0.403 4.147 4.550 0.000 0.000 0.466 105 Y C 1.585 177.486 175.900 0.001 0.000 1.197 105 Y CA 0.731 58.825 58.100 -0.010 0.000 2.513 105 Y CB -1.072 37.382 38.460 -0.009 0.000 1.232 105 Y HN 0.571 nan 8.280 nan 0.000 0.632 106 D N 1.007 121.546 120.400 0.231 0.000 2.219 106 D HA 0.096 4.736 4.640 0.000 0.000 0.205 106 D C 0.690 177.050 176.300 0.099 0.000 0.970 106 D CA 1.256 55.331 54.000 0.126 0.000 0.851 106 D CB -0.480 40.383 40.800 0.105 0.000 0.943 106 D HN 0.544 nan 8.370 nan 0.000 0.488 107 A N 0.770 123.649 122.820 0.097 0.000 2.484 107 A HA 0.488 4.808 4.320 0.000 0.000 0.268 107 A C 0.561 178.176 177.584 0.051 0.000 1.114 107 A CA -0.122 51.954 52.037 0.065 0.000 0.780 107 A CB -0.044 18.978 19.000 0.037 0.000 1.061 107 A HN 0.159 nan 8.150 nan 0.000 0.505 108 A N 2.797 125.654 122.820 0.062 0.000 2.313 108 A HA 0.645 4.965 4.320 0.000 0.000 0.261 108 A C 0.900 178.517 177.584 0.055 0.000 1.090 108 A CA 0.184 52.251 52.037 0.051 0.000 0.807 108 A CB 0.139 19.169 19.000 0.050 0.000 1.055 108 A HN 1.529 nan 8.150 nan 0.000 0.492 109 G N -0.931 107.898 108.800 0.049 0.000 2.476 109 G HA2 0.474 4.434 3.960 0.000 0.000 0.286 109 G HA3 0.474 4.434 3.960 0.000 0.000 0.286 109 G C -0.324 174.621 174.900 0.076 0.000 1.177 109 G CA -0.475 44.666 45.100 0.067 0.000 0.870 109 G HN 0.766 nan 8.290 nan 0.000 0.528 110 V N 1.886 121.863 119.914 0.106 0.000 2.450 110 V HA 0.044 4.164 4.120 0.000 0.000 0.281 110 V C 0.745 176.854 176.094 0.026 0.000 1.019 110 V CA 0.189 62.527 62.300 0.063 0.000 1.062 110 V CB 0.054 31.898 31.823 0.034 0.000 0.979 110 V HN 0.603 nan 8.190 nan 0.000 0.477 111 K N 3.633 124.042 120.400 0.014 0.000 2.202 111 K HA 0.265 4.585 4.320 0.000 0.000 0.264 111 K C 0.407 177.000 176.600 -0.012 0.000 1.010 111 K CA -0.432 55.857 56.287 0.004 0.000 0.940 111 K CB 0.313 32.815 32.500 0.004 0.000 0.983 111 K HN 0.670 nan 8.250 nan 0.000 0.475 112 D N 0.335 120.728 120.400 -0.012 0.000 3.079 112 D HA -0.166 4.474 4.640 0.000 0.000 0.214 112 D C -0.536 175.744 176.300 -0.033 0.000 1.145 112 D CA 0.961 54.950 54.000 -0.019 0.000 0.958 112 D CB -0.411 40.377 40.800 -0.020 0.000 1.117 112 D HN 0.312 nan 8.370 nan 0.000 0.416 113 R N 0.761 121.239 120.500 -0.037 0.000 2.267 113 R HA 0.206 4.546 4.340 0.000 0.000 0.319 113 R C 1.262 177.542 176.300 -0.032 0.000 1.067 113 R CA 0.165 56.227 56.100 -0.064 0.000 0.936 113 R CB 0.578 30.833 30.300 -0.076 0.000 1.006 113 R HN 0.199 nan 8.270 nan 0.000 0.452 114 K N 2.346 122.726 120.400 -0.034 0.000 2.380 114 K HA 0.125 4.445 4.320 0.000 0.000 0.198 114 K C 0.705 177.303 176.600 -0.003 0.000 1.070 114 K CA 0.173 56.452 56.287 -0.013 0.000 1.040 114 K CB 1.000 33.493 32.500 -0.012 0.000 0.903 114 K HN 0.357 nan 8.250 nan 0.000 0.549 115 K N 0.677 121.073 120.400 -0.007 0.000 2.786 115 K HA 0.174 4.494 4.320 0.000 0.000 0.224 115 K C 0.806 177.435 176.600 0.048 0.000 1.089 115 K CA 0.082 56.377 56.287 0.014 0.000 1.162 115 K CB 0.067 32.571 32.500 0.007 0.000 1.585 115 K HN -0.245 nan 8.250 nan 0.000 0.466 116 S N 2.793 118.542 115.700 0.080 0.000 3.613 116 S HA 0.067 4.537 4.470 0.000 0.000 0.220 116 S C 0.902 175.641 174.600 0.232 0.000 1.261 116 S CA 0.207 58.502 58.200 0.159 0.000 1.143 116 S CB -0.515 62.834 63.200 0.248 0.000 1.315 116 S HN 0.215 nan 8.310 nan 0.000 0.450 117 R N 1.456 122.040 120.500 0.140 0.000 2.105 117 R HA -0.127 4.213 4.340 0.000 0.000 0.239 117 R C 2.649 179.028 176.300 0.132 0.000 1.135 117 R CA 1.646 57.830 56.100 0.140 0.000 0.967 117 R CB -0.519 29.824 30.300 0.071 0.000 0.861 117 R HN 0.654 nan 8.270 nan 0.000 0.442 118 S N 0.943 116.695 115.700 0.086 0.000 2.402 118 S HA -0.156 4.314 4.470 0.000 0.000 0.233 118 S C 0.684 175.302 174.600 0.030 0.000 1.030 118 S CA 0.884 59.111 58.200 0.045 0.000 1.003 118 S CB -0.125 63.091 63.200 0.026 0.000 0.813 118 S HN 0.199 nan 8.310 nan 0.000 0.477 119 K N -0.072 120.354 120.400 0.042 0.000 2.098 119 K HA 0.395 4.715 4.320 0.000 0.000 0.257 119 K C -0.245 176.351 176.600 -0.006 0.000 0.999 119 K CA -0.307 55.906 56.287 -0.122 0.000 0.924 119 K CB 0.153 32.483 32.500 -0.284 0.000 1.028 119 K HN 0.260 nan 8.250 nan 0.000 0.466 120 Y N -0.767 119.553 120.300 0.034 0.000 4.897 120 Y HA -0.261 4.289 4.550 0.000 0.000 0.263 120 Y C 0.860 176.768 175.900 0.012 0.000 0.945 120 Y CA 0.809 58.928 58.100 0.031 0.000 1.858 120 Y CB -2.171 36.310 38.460 0.035 0.000 1.296 120 Y HN 1.036 nan 8.280 nan 0.000 0.490 121 G N 1.741 110.599 108.800 0.096 0.000 2.247 121 G HA2 -0.025 3.935 3.960 0.000 0.000 0.260 121 G HA3 -0.025 3.935 3.960 0.000 0.000 0.260 121 G C 0.024 174.961 174.900 0.062 0.000 0.852 121 G CA 0.910 46.039 45.100 0.048 0.000 1.281 121 G HN 1.334 nan 8.290 nan 0.000 0.378 122 T N -0.424 114.172 114.554 0.069 0.000 2.890 122 T HA 0.625 4.975 4.350 0.000 0.000 0.295 122 T C 0.386 175.106 174.700 0.034 0.000 0.993 122 T CA -1.044 61.086 62.100 0.051 0.000 0.979 122 T CB 1.833 70.735 68.868 0.057 0.000 0.967 122 T HN 0.424 nan 8.240 nan 0.000 0.441 123 K N 2.421 122.834 120.400 0.022 0.000 2.402 123 K HA 0.082 4.402 4.320 0.000 0.000 0.265 123 K C 0.367 176.976 176.600 0.016 0.000 0.978 123 K CA -0.249 56.047 56.287 0.015 0.000 0.913 123 K CB 0.532 33.038 32.500 0.010 0.000 0.954 123 K HN 0.728 nan 8.250 nan 0.000 0.511 124 K N 2.756 123.163 120.400 0.013 0.000 2.322 124 K HA 0.110 4.430 4.320 0.000 0.000 0.283 124 K C -1.962 174.643 176.600 0.008 0.000 1.042 124 K CA -1.371 54.923 56.287 0.011 0.000 0.958 124 K CB 0.382 32.888 32.500 0.010 0.000 0.984 124 K HN 0.332 nan 8.250 nan 0.000 0.473 125 P HA 0.028 nan 4.420 nan 0.000 0.268 125 P C -1.040 176.263 177.300 0.004 0.000 1.204 125 P CA -0.323 62.780 63.100 0.005 0.000 0.768 125 P CB 0.705 32.407 31.700 0.003 0.000 0.842 126 K N 1.394 121.796 120.400 0.004 0.000 3.120 126 K HA -0.019 4.301 4.320 0.000 0.000 0.275 126 K C 0.537 177.138 176.600 0.002 0.000 0.914 126 K CA -0.022 56.267 56.287 0.003 0.000 1.125 126 K CB -0.929 31.573 32.500 0.003 0.000 1.053 126 K HN 0.495 nan 8.250 nan 0.000 0.450 127 E N 0.457 120.659 120.200 0.002 0.000 2.892 127 E HA -0.043 4.307 4.350 0.000 0.000 0.273 127 E C -0.501 176.100 176.600 0.002 0.000 0.921 127 E CA 0.600 57.001 56.400 0.002 0.000 0.968 127 E CB 0.254 29.955 29.700 0.002 0.000 0.941 127 E HN 0.570 nan 8.360 nan 0.000 0.492 128 A N 2.750 125.571 122.820 0.001 0.000 2.529 128 A HA 0.930 5.250 4.320 0.000 0.000 0.296 128 A C -1.308 176.276 177.584 0.001 0.000 1.205 128 A CA -0.102 51.936 52.037 0.001 0.000 0.671 128 A CB 1.433 20.434 19.000 0.001 0.000 1.301 128 A HN 1.097 nan 8.150 nan 0.000 0.450 129 A N 0.000 122.820 122.820 0.001 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