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 1xnr_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 -0.776 113.778 114.554 -0.001 0.000 2.828 6 T HA 0.295 4.645 4.350 0.000 0.000 0.290 6 T C 1.383 176.082 174.700 -0.001 0.000 1.019 6 T CA -0.695 61.405 62.100 -0.001 0.000 1.031 6 T CB 0.547 69.415 68.868 -0.001 0.000 1.001 6 T HN 0.206 nan 8.240 nan 0.000 0.531 7 I N 1.715 122.285 120.570 -0.001 0.000 2.099 7 I HA -0.156 4.014 4.170 0.000 0.000 0.239 7 I C 2.627 178.743 176.117 -0.001 0.000 1.066 7 I CA 1.745 63.044 61.300 -0.001 0.000 1.324 7 I CB -1.883 36.116 38.000 -0.001 0.000 1.037 7 I HN 0.803 nan 8.210 nan 0.000 0.401 8 N N 0.901 119.600 118.700 -0.001 0.000 2.091 8 N HA -0.253 4.487 4.740 0.000 0.000 0.193 8 N C 1.863 177.372 175.510 -0.001 0.000 1.021 8 N CA 1.685 54.735 53.050 -0.001 0.000 0.862 8 N CB -0.073 38.414 38.487 -0.001 0.000 1.018 8 N HN 0.417 nan 8.380 nan 0.000 0.429 9 Q N -0.390 119.410 119.800 -0.001 0.000 2.050 9 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 9 Q C 2.199 178.199 176.000 -0.001 0.000 0.980 9 Q CA 1.220 57.023 55.803 -0.001 0.000 0.840 9 Q CB -0.187 28.550 28.738 -0.001 0.000 0.898 9 Q HN 0.432 nan 8.270 nan 0.000 0.424 10 L N 0.132 121.355 121.223 -0.001 0.000 2.127 10 L HA -0.203 4.137 4.340 0.000 0.000 0.211 10 L C 2.297 179.166 176.870 -0.001 0.000 1.089 10 L CA 0.713 55.553 54.840 -0.001 0.000 0.757 10 L CB -0.359 41.699 42.059 -0.001 0.000 0.899 10 L HN 0.110 nan 8.230 nan 0.000 0.434 11 V N -0.353 119.560 119.914 -0.001 0.000 2.427 11 V HA -0.220 3.900 4.120 0.000 0.000 0.248 11 V C 2.526 178.620 176.094 -0.001 0.000 1.051 11 V CA 1.639 63.939 62.300 -0.001 0.000 1.048 11 V CB -0.590 31.232 31.823 -0.001 0.000 0.666 11 V HN 0.445 nan 8.190 nan 0.000 0.456 12 R N 0.079 120.579 120.500 -0.001 0.000 2.062 12 R HA -0.049 4.291 4.340 0.000 0.000 0.226 12 R C 2.310 178.610 176.300 -0.000 0.000 1.125 12 R CA 1.040 57.139 56.100 -0.000 0.000 0.966 12 R CB -0.245 30.055 30.300 -0.000 0.000 0.861 12 R HN 0.332 nan 8.270 nan 0.000 0.433 13 K N -0.334 120.066 120.400 -0.000 0.000 2.121 13 K HA 0.166 4.486 4.320 0.000 0.000 0.203 13 K C 0.582 177.181 176.600 -0.001 0.000 1.041 13 K CA 0.927 57.214 56.287 -0.000 0.000 0.969 13 K CB 0.020 32.519 32.500 -0.000 0.000 0.799 13 K HN 0.352 nan 8.250 nan 0.000 0.456 14 G N 0.919 109.719 108.800 -0.001 0.000 2.758 14 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 14 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 14 G C -1.121 173.779 174.900 -0.001 0.000 1.389 14 G CA -0.821 44.278 45.100 -0.001 0.000 0.845 14 G HN 0.022 nan 8.290 nan 0.000 0.572 15 R N 0.573 121.073 120.500 -0.001 0.000 2.500 15 R HA 0.422 4.762 4.340 0.000 0.000 0.275 15 R C 0.803 177.102 176.300 -0.002 0.000 1.051 15 R CA -0.116 55.983 56.100 -0.002 0.000 1.088 15 R CB 0.872 31.171 30.300 -0.002 0.000 1.063 15 R HN 0.892 nan 8.270 nan 0.000 0.511 16 E N 1.574 121.773 120.200 -0.002 0.000 2.151 16 E HA 0.288 4.638 4.350 0.000 0.000 0.275 16 E C -0.860 175.739 176.600 -0.002 0.000 0.936 16 E CA -0.784 55.615 56.400 -0.001 0.000 0.777 16 E CB 1.405 31.105 29.700 -0.001 0.000 1.108 16 E HN 0.175 nan 8.360 nan 0.000 0.401 17 K N 2.064 122.462 120.400 -0.002 0.000 2.401 17 K HA 0.113 4.433 4.320 0.000 0.000 0.278 17 K C -0.291 176.307 176.600 -0.003 0.000 1.018 17 K CA -0.455 55.830 56.287 -0.003 0.000 0.981 17 K CB 1.199 33.697 32.500 -0.003 0.000 0.933 17 K HN 0.373 nan 8.250 nan 0.000 0.477 18 V N 4.253 124.164 119.914 -0.004 0.000 2.479 18 V HA 0.034 4.154 4.120 0.000 0.000 0.281 18 V C 0.718 176.810 176.094 -0.005 0.000 1.031 18 V CA -0.009 62.289 62.300 -0.004 0.000 1.038 18 V CB 0.520 32.339 31.823 -0.006 0.000 0.981 18 V HN 0.642 nan 8.190 nan 0.000 0.478 19 R N 3.774 124.272 120.500 -0.004 0.000 2.357 19 R HA 0.375 4.715 4.340 0.000 0.000 0.296 19 R C -0.559 175.738 176.300 -0.005 0.000 1.052 19 R CA -0.830 55.269 56.100 -0.003 0.000 0.988 19 R CB 0.623 30.923 30.300 -0.001 0.000 1.025 19 R HN 0.499 nan 8.270 nan 0.000 0.469 20 K N 3.062 123.459 120.400 -0.006 0.000 2.227 20 K HA 0.224 4.544 4.320 0.000 0.000 0.280 20 K C -0.810 175.786 176.600 -0.007 0.000 1.041 20 K CA -0.287 55.995 56.287 -0.009 0.000 0.905 20 K CB 1.183 33.675 32.500 -0.013 0.000 1.068 20 K HN 0.244 nan 8.250 nan 0.000 0.470 21 K N 1.594 121.989 120.400 -0.008 0.000 2.293 21 K HA 0.201 4.521 4.320 0.000 0.000 0.267 21 K C -0.122 176.471 176.600 -0.010 0.000 1.010 21 K CA -0.379 55.906 56.287 -0.004 0.000 0.875 21 K CB 1.662 34.163 32.500 0.000 0.000 1.106 21 K HN 0.651 nan 8.250 nan 0.000 0.450 22 S N 2.262 117.956 115.700 -0.010 0.000 2.569 22 S HA 0.046 4.516 4.470 0.000 0.000 0.274 22 S C 0.421 175.007 174.600 -0.023 0.000 1.353 22 S CA 0.341 58.529 58.200 -0.021 0.000 1.023 22 S CB 0.395 63.586 63.200 -0.016 0.000 0.876 22 S HN 0.531 nan 8.310 nan 0.000 0.540 23 K N 1.862 122.232 120.400 -0.050 0.000 2.564 23 K HA 0.349 4.669 4.320 0.000 0.000 0.205 23 K C -1.226 175.302 176.600 -0.121 0.000 1.053 23 K CA -0.096 56.151 56.287 -0.066 0.000 1.072 23 K CB 1.036 33.488 32.500 -0.079 0.000 0.822 23 K HN 0.366 nan 8.250 nan 0.000 0.497 24 V N 1.841 121.703 119.914 -0.087 0.000 3.020 24 V HA 0.135 4.255 4.120 0.000 0.000 0.275 24 V C -2.842 173.270 176.094 0.029 0.000 0.868 24 V CA -1.063 61.171 62.300 -0.110 0.000 1.087 24 V CB 1.286 33.002 31.823 -0.179 0.000 0.954 24 V HN 0.031 nan 8.190 nan 0.000 0.495 25 P HA 0.320 nan 4.420 nan 0.000 0.244 25 P C 0.421 177.627 177.300 -0.156 0.000 1.769 25 P CA 0.274 63.363 63.100 -0.019 0.000 1.102 25 P CB 0.561 32.266 31.700 0.009 0.000 1.937 26 A N 3.284 126.074 122.820 -0.049 0.000 3.258 26 A HA 0.285 4.605 4.320 0.000 0.000 0.275 26 A C 0.676 178.188 177.584 -0.121 0.000 1.452 26 A CA -0.266 51.732 52.037 -0.066 0.000 1.120 26 A CB -1.152 17.893 19.000 0.075 0.000 1.107 26 A HN 0.409 nan 8.150 nan 0.000 0.651 27 L N -0.471 120.621 121.223 -0.218 0.000 6.859 27 L HA -0.350 3.990 4.340 0.000 0.000 0.060 27 L C 1.517 178.357 176.870 -0.049 0.000 1.442 27 L CA 2.046 56.817 54.840 -0.116 0.000 1.727 27 L CB -0.335 41.677 42.059 -0.077 0.000 2.650 27 L HN 0.676 nan 8.230 nan 0.000 1.052 28 K N 0.708 121.097 120.400 -0.018 0.000 3.159 28 K HA -0.247 4.073 4.320 0.000 0.000 0.213 28 K C 1.128 177.717 176.600 -0.019 0.000 0.834 28 K CA 0.929 57.212 56.287 -0.007 0.000 0.753 28 K CB -1.816 30.686 32.500 0.005 0.000 1.155 28 K HN 1.094 nan 8.250 nan 0.000 0.479 29 G N -0.805 107.977 108.800 -0.030 0.000 2.243 29 G HA2 -0.396 3.564 3.960 0.000 0.000 0.276 29 G HA3 -0.396 3.564 3.960 0.000 0.000 0.276 29 G C 0.357 175.224 174.900 -0.056 0.000 0.997 29 G CA 0.823 45.898 45.100 -0.042 0.000 0.693 29 G HN 0.802 nan 8.290 nan 0.000 0.529 30 A N 0.068 122.863 122.820 -0.042 0.000 2.577 30 A HA 0.431 4.751 4.320 0.000 0.000 0.233 30 A C 0.094 177.606 177.584 -0.119 0.000 1.076 30 A CA 0.544 52.554 52.037 -0.044 0.000 0.767 30 A CB 0.264 19.266 19.000 0.004 0.000 1.017 30 A HN 0.209 nan 8.150 nan 0.000 0.511 31 P HA 0.123 nan 4.420 nan 0.000 0.220 31 P C -0.455 176.335 177.300 -0.851 0.000 1.152 31 P CA 1.085 63.863 63.100 -0.537 0.000 0.812 31 P CB 0.097 31.477 31.700 -0.533 0.000 0.792 32 F N -2.677 117.287 119.950 0.023 0.000 2.662 32 F HA 0.639 5.166 4.527 0.000 0.000 0.312 32 F C 0.069 175.898 175.800 0.049 0.000 1.113 32 F CA -1.054 56.971 58.000 0.042 0.000 0.951 32 F CB 1.336 40.355 39.000 0.031 0.000 1.344 32 F HN -0.565 nan 8.300 nan 0.000 0.462 33 R N 0.972 121.635 120.500 0.271 0.000 2.621 33 R HA 0.475 4.815 4.340 0.000 0.000 0.284 33 R C -1.181 175.216 176.300 0.161 0.000 0.998 33 R CA -1.034 55.163 56.100 0.162 0.000 0.895 33 R CB 1.922 32.265 30.300 0.072 0.000 1.195 33 R HN 0.740 nan 8.270 nan 0.000 0.450 34 R N 1.060 121.650 120.500 0.150 0.000 2.490 34 R HA 0.666 5.006 4.340 0.000 0.000 0.280 34 R C -0.582 175.760 176.300 0.070 0.000 1.077 34 R CA 0.124 56.311 56.100 0.145 0.000 1.065 34 R CB 0.870 31.231 30.300 0.103 0.000 1.003 34 R HN 0.753 nan 8.270 nan 0.000 0.470 35 G N 1.920 110.755 108.800 0.060 0.000 2.746 35 G HA2 0.389 4.349 3.960 0.000 0.000 0.297 35 G HA3 0.389 4.349 3.960 0.000 0.000 0.297 35 G C -1.553 173.358 174.900 0.019 0.000 1.426 35 G CA -0.640 44.478 45.100 0.030 0.000 0.989 35 G HN 0.494 nan 8.290 nan 0.000 0.520 36 V N 1.167 121.087 119.914 0.010 0.000 2.461 36 V HA 0.226 4.346 4.120 0.000 0.000 0.275 36 V C 0.829 176.938 176.094 0.026 0.000 1.047 36 V CA -0.728 61.582 62.300 0.016 0.000 0.955 36 V CB 1.080 32.917 31.823 0.024 0.000 0.988 36 V HN 0.872 nan 8.190 nan 0.000 0.471 37 C N 4.919 124.236 119.300 0.028 0.000 2.662 37 C HA 0.345 4.805 4.460 0.000 0.000 0.420 37 C C 1.674 176.660 174.990 -0.007 0.000 1.314 37 C CA 0.397 59.421 59.018 0.010 0.000 1.963 37 C CB 0.302 28.050 27.740 0.012 0.000 2.686 37 C HN 1.111 nan 8.230 nan 0.000 0.609 38 T N 2.718 117.254 114.554 -0.029 0.000 3.556 38 T HA 0.175 4.525 4.350 0.000 0.000 0.204 38 T C 0.106 174.753 174.700 -0.088 0.000 0.896 38 T CA 0.076 62.139 62.100 -0.062 0.000 1.380 38 T CB -0.152 68.698 68.868 -0.030 0.000 1.584 38 T HN 0.495 nan 8.240 nan 0.000 0.411 39 V N 2.200 122.080 119.914 -0.057 0.000 2.904 39 V HA 0.426 4.546 4.120 0.000 0.000 0.305 39 V C -0.083 175.986 176.094 -0.041 0.000 1.067 39 V CA -0.343 61.927 62.300 -0.050 0.000 1.044 39 V CB 1.645 33.447 31.823 -0.035 0.000 1.050 39 V HN 0.339 nan 8.190 nan 0.000 0.475 40 V N 3.557 123.454 119.914 -0.028 0.000 2.656 40 V HA 0.262 4.382 4.120 0.000 0.000 0.312 40 V C 0.672 176.762 176.094 -0.006 0.000 1.181 40 V CA -0.333 61.958 62.300 -0.015 0.000 1.250 40 V CB 0.074 31.923 31.823 0.043 0.000 1.468 40 V HN 0.837 nan 8.190 nan 0.000 0.651 41 R N 0.543 121.031 120.500 -0.020 0.000 3.325 41 R HA 0.184 4.524 4.340 0.000 0.000 0.269 41 R C 0.275 176.565 176.300 -0.015 0.000 1.073 41 R CA 0.941 57.033 56.100 -0.013 0.000 1.142 41 R CB 0.349 30.641 30.300 -0.014 0.000 1.050 41 R HN 0.465 nan 8.270 nan 0.000 0.513 42 T N -0.249 114.300 114.554 -0.009 0.000 2.956 42 T HA 0.513 4.863 4.350 0.000 0.000 0.312 42 T C -1.622 173.079 174.700 0.002 0.000 1.151 42 T CA -0.720 61.375 62.100 -0.007 0.000 1.024 42 T CB 1.339 70.211 68.868 0.006 0.000 1.140 42 T HN 0.219 nan 8.240 nan 0.000 0.473 43 V N 3.106 123.026 119.914 0.011 0.000 2.962 43 V HA 0.694 4.814 4.120 0.000 0.000 0.313 43 V C 0.281 176.397 176.094 0.036 0.000 1.099 43 V CA -1.025 61.290 62.300 0.025 0.000 0.971 43 V CB 2.322 34.166 31.823 0.034 0.000 1.028 43 V HN 1.067 nan 8.190 nan 0.000 0.430 44 T N 1.281 115.854 114.554 0.032 0.000 2.743 44 T HA 0.581 4.931 4.350 0.000 0.000 0.293 44 T C -2.441 172.280 174.700 0.035 0.000 0.945 44 T CA -1.687 60.431 62.100 0.031 0.000 1.030 44 T CB 1.111 69.993 68.868 0.023 0.000 0.912 44 T HN 0.418 nan 8.240 nan 0.000 0.483 45 P HA 0.201 nan 4.420 nan 0.000 0.270 45 P C 0.273 177.589 177.300 0.026 0.000 1.223 45 P CA -0.664 62.457 63.100 0.036 0.000 0.785 45 P CB 0.696 32.417 31.700 0.035 0.000 0.923 46 K N 1.124 121.537 120.400 0.022 0.000 2.779 46 K HA 0.268 4.588 4.320 0.000 0.000 0.272 46 K C 1.296 177.905 176.600 0.014 0.000 0.983 46 K CA -0.598 55.700 56.287 0.017 0.000 1.543 46 K CB -0.339 32.171 32.500 0.017 0.000 2.262 46 K HN 0.048 nan 8.250 nan 0.000 0.837 47 K N 0.288 120.695 120.400 0.011 0.000 2.274 47 K HA -0.248 4.072 4.320 0.000 0.000 0.197 47 K C -1.243 175.362 176.600 0.009 0.000 0.690 47 K CA 2.598 58.890 56.287 0.009 0.000 1.049 47 K CB -1.247 31.257 32.500 0.006 0.000 0.632 47 K HN 0.769 nan 8.250 nan 0.000 0.835 48 P HA 0.308 nan 4.420 nan 0.000 0.367 48 P C -1.573 175.733 177.300 0.010 0.000 1.620 48 P CA -0.179 62.926 63.100 0.008 0.000 1.573 48 P CB 0.327 32.030 31.700 0.006 0.000 1.794 49 N N -0.551 118.156 118.700 0.012 0.000 2.402 49 N HA 0.557 5.297 4.740 0.000 0.000 0.294 49 N C -1.100 174.421 175.510 0.019 0.000 1.203 49 N CA -0.684 52.375 53.050 0.015 0.000 0.838 49 N CB 1.691 40.188 38.487 0.017 0.000 1.306 49 N HN -0.160 nan 8.380 nan 0.000 0.510 50 S N 0.048 115.761 115.700 0.021 0.000 2.548 50 S HA 0.841 5.311 4.470 0.000 0.000 0.276 50 S C -1.735 172.881 174.600 0.027 0.000 1.129 50 S CA -0.259 57.954 58.200 0.022 0.000 0.931 50 S CB 1.268 64.478 63.200 0.017 0.000 1.068 50 S HN 0.835 nan 8.310 nan 0.000 0.480 51 A N 2.992 125.831 122.820 0.031 0.000 2.529 51 A HA 0.405 4.725 4.320 0.000 0.000 0.300 51 A C -2.377 175.231 177.584 0.040 0.000 0.942 51 A CA -0.773 51.285 52.037 0.036 0.000 0.614 51 A CB 0.124 19.151 19.000 0.046 0.000 1.367 51 A HN 0.685 nan 8.150 nan 0.000 0.443 52 L N 2.294 123.539 121.223 0.037 0.000 2.282 52 L HA 0.409 4.749 4.340 0.000 0.000 0.287 52 L C 0.220 177.115 176.870 0.040 0.000 1.075 52 L CA -0.001 54.858 54.840 0.032 0.000 0.839 52 L CB 0.214 42.287 42.059 0.023 0.000 1.219 52 L HN 0.621 nan 8.230 nan 0.000 0.434 53 R N 2.622 123.152 120.500 0.050 0.000 2.297 53 R HA 0.269 4.609 4.340 0.000 0.000 0.308 53 R C -0.124 176.141 176.300 -0.059 0.000 1.029 53 R CA -0.873 55.265 56.100 0.063 0.000 0.929 53 R CB 1.100 31.505 30.300 0.174 0.000 1.046 53 R HN 0.269 nan 8.270 nan 0.000 0.461 54 K N 1.835 122.106 120.400 -0.215 0.000 2.316 54 K HA 0.238 4.558 4.320 0.000 0.000 0.289 54 K C 0.026 176.346 176.600 -0.466 0.000 1.070 54 K CA -0.109 55.995 56.287 -0.305 0.000 0.928 54 K CB 0.864 33.165 32.500 -0.332 0.000 1.039 54 K HN 0.240 nan 8.250 nan 0.000 0.480 55 V N 0.925 120.677 119.914 -0.270 0.000 3.285 55 V HA 0.907 5.027 4.120 0.000 0.000 0.302 55 V C -0.794 175.191 176.094 -0.183 0.000 1.247 55 V CA -1.029 61.145 62.300 -0.210 0.000 1.035 55 V CB 1.871 33.648 31.823 -0.077 0.000 1.223 55 V HN 0.743 nan 8.190 nan 0.000 0.475 56 A N 0.846 123.603 122.820 -0.105 0.000 2.572 56 A HA 0.526 4.846 4.320 0.000 0.000 0.303 56 A C -1.109 176.450 177.584 -0.041 0.000 1.059 56 A CA -0.608 51.382 52.037 -0.080 0.000 0.788 56 A CB 1.097 20.036 19.000 -0.102 0.000 1.282 56 A HN 0.656 nan 8.150 nan 0.000 0.397 57 K N 2.032 122.413 120.400 -0.032 0.000 2.258 57 K HA 0.628 4.948 4.320 0.000 0.000 0.284 57 K C -0.975 175.613 176.600 -0.021 0.000 1.051 57 K CA -0.236 56.039 56.287 -0.020 0.000 0.923 57 K CB 0.833 33.323 32.500 -0.016 0.000 1.046 57 K HN 0.535 nan 8.250 nan 0.000 0.474 58 V N 4.051 123.952 119.914 -0.021 0.000 2.604 58 V HA 0.376 4.496 4.120 0.000 0.000 0.305 58 V C -0.558 175.533 176.094 -0.006 0.000 1.043 58 V CA -1.055 61.236 62.300 -0.015 0.000 0.888 58 V CB 1.580 33.392 31.823 -0.019 0.000 0.995 58 V HN 0.735 nan 8.190 nan 0.000 0.429 59 R N 4.191 124.696 120.500 0.008 0.000 2.204 59 R HA 0.489 4.829 4.340 0.000 0.000 0.341 59 R C -0.747 175.570 176.300 0.028 0.000 1.035 59 R CA -0.271 55.842 56.100 0.021 0.000 0.887 59 R CB 0.135 30.447 30.300 0.021 0.000 1.114 59 R HN 0.551 nan 8.270 nan 0.000 0.473 60 L N 2.946 124.198 121.223 0.048 0.000 2.475 60 L HA 0.205 4.545 4.340 0.000 0.000 0.253 60 L C 1.701 178.605 176.870 0.057 0.000 1.198 60 L CA 0.346 55.215 54.840 0.048 0.000 0.814 60 L CB 0.921 43.008 42.059 0.047 0.000 1.134 60 L HN 0.912 nan 8.230 nan 0.000 0.478 61 T N -3.491 111.091 114.554 0.047 0.000 3.007 61 T HA -0.078 4.272 4.350 0.000 0.000 0.270 61 T C 1.017 175.755 174.700 0.063 0.000 1.107 61 T CA 0.853 62.978 62.100 0.042 0.000 1.118 61 T CB -0.330 68.559 68.868 0.036 0.000 0.889 61 T HN 0.552 nan 8.240 nan 0.000 0.506 62 S N 0.874 116.629 115.700 0.092 0.000 2.699 62 S HA 0.504 4.974 4.470 0.000 0.000 0.251 62 S C 1.513 176.269 174.600 0.260 0.000 1.179 62 S CA -0.288 58.004 58.200 0.153 0.000 1.200 62 S CB -0.722 62.546 63.200 0.112 0.000 0.848 62 S HN 0.875 nan 8.310 nan 0.000 0.472 63 G N 0.599 109.481 108.800 0.137 0.000 2.402 63 G HA2 -0.312 3.648 3.960 0.000 0.000 0.300 63 G HA3 -0.312 3.648 3.960 0.000 0.000 0.300 63 G C -0.213 174.718 174.900 0.051 0.000 0.987 63 G CA 0.571 45.715 45.100 0.073 0.000 0.881 63 G HN 0.629 nan 8.290 nan 0.000 0.512 64 Y N -0.712 119.574 120.300 -0.023 0.000 2.528 64 Y HA 0.607 5.157 4.550 0.000 0.000 0.335 64 Y C 0.252 176.122 175.900 -0.050 0.000 1.093 64 Y CA -1.023 57.054 58.100 -0.037 0.000 1.134 64 Y CB 1.918 40.345 38.460 -0.055 0.000 1.253 64 Y HN 0.169 nan 8.280 nan 0.000 0.478 65 E N 1.208 121.466 120.200 0.097 0.000 2.302 65 E HA 0.583 4.933 4.350 0.000 0.000 0.263 65 E C -1.596 175.018 176.600 0.025 0.000 0.897 65 E CA -0.643 55.776 56.400 0.032 0.000 0.809 65 E CB 1.748 31.447 29.700 -0.001 0.000 1.270 65 E HN 0.404 nan 8.360 nan 0.000 0.410 66 V N -0.904 118.997 119.914 -0.023 0.000 3.087 66 V HA 0.786 4.906 4.120 0.000 0.000 0.306 66 V C -0.112 175.957 176.094 -0.040 0.000 1.187 66 V CA -1.222 61.052 62.300 -0.043 0.000 0.999 66 V CB 1.795 33.524 31.823 -0.157 0.000 1.049 66 V HN 0.633 nan 8.190 nan 0.000 0.431 67 T N 0.564 115.128 114.554 0.015 0.000 2.832 67 T HA 0.812 5.162 4.350 0.000 0.000 0.296 67 T C 0.031 174.778 174.700 0.078 0.000 0.968 67 T CA 0.282 62.402 62.100 0.032 0.000 1.107 67 T CB 1.091 69.987 68.868 0.047 0.000 0.916 67 T HN 2.033 nan 8.240 nan 0.000 0.517 68 A N 3.016 125.869 122.820 0.054 0.000 2.414 68 A HA 0.606 4.926 4.320 0.000 0.000 0.306 68 A C -0.928 176.674 177.584 0.031 0.000 1.054 68 A CA -1.033 51.068 52.037 0.107 0.000 0.724 68 A CB 1.016 20.081 19.000 0.109 0.000 1.267 68 A HN 0.896 nan 8.150 nan 0.000 0.418 69 Y N 1.847 122.067 120.300 -0.133 0.000 2.397 69 Y HA 0.461 5.011 4.550 0.000 0.000 0.335 69 Y C 0.138 175.904 175.900 -0.224 0.000 1.213 69 Y CA 0.155 58.107 58.100 -0.246 0.000 1.391 69 Y CB 0.527 38.698 38.460 -0.481 0.000 1.293 69 Y HN 0.504 nan 8.280 nan 0.000 0.557 70 I N 8.407 128.495 120.570 -0.802 0.000 2.442 70 I HA 0.253 4.423 4.170 0.000 0.000 0.279 70 I C -2.293 173.626 176.117 -0.331 0.000 1.081 70 I CA -2.086 58.947 61.300 -0.446 0.000 1.197 70 I CB 0.393 38.069 38.000 -0.539 0.000 1.394 70 I HN 0.424 nan 8.210 nan 0.000 0.488 71 P HA 0.203 nan 4.420 nan 0.000 0.269 71 P C 0.330 177.847 177.300 0.361 0.000 1.217 71 P CA 0.748 64.154 63.100 0.510 0.000 0.783 71 P CB 1.104 33.169 31.700 0.609 0.000 0.898 72 G N 1.219 110.194 108.800 0.292 0.000 2.555 72 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 72 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 72 G C 0.494 175.369 174.900 -0.040 0.000 1.275 72 G CA -0.401 44.670 45.100 -0.048 0.000 0.871 72 G HN 0.403 nan 8.290 nan 0.000 0.603 73 E N 0.019 120.154 120.200 -0.110 0.000 2.019 73 E HA 0.008 4.358 4.350 0.000 0.000 0.208 73 E C 1.548 178.149 176.600 0.001 0.000 1.030 73 E CA 2.110 58.478 56.400 -0.053 0.000 0.856 73 E CB -0.456 29.205 29.700 -0.066 0.000 0.781 73 E HN 1.365 nan 8.360 nan 0.000 0.471 74 G N -0.039 108.768 108.800 0.012 0.000 2.659 74 G HA2 0.458 4.418 3.960 0.000 0.000 0.296 74 G HA3 0.458 4.418 3.960 0.000 0.000 0.296 74 G C -0.668 174.275 174.900 0.072 0.000 1.369 74 G CA -0.491 44.631 45.100 0.037 0.000 0.937 74 G HN 0.253 nan 8.290 nan 0.000 0.485 75 H N -0.608 118.442 119.070 -0.032 0.000 3.247 75 H HA 0.583 5.139 4.556 0.000 0.000 0.262 75 H C -0.731 174.587 175.328 -0.016 0.000 1.646 75 H CA -0.586 55.449 56.048 -0.021 0.000 1.600 75 H CB 1.752 31.493 29.762 -0.034 0.000 1.635 75 H HN 0.549 nan 8.280 nan 0.000 0.915 76 N N 0.391 119.086 118.700 -0.009 0.000 2.635 76 N HA 0.119 4.859 4.740 0.000 0.000 0.252 76 N C -1.562 174.000 175.510 0.087 0.000 1.589 76 N CA -0.234 52.778 53.050 -0.064 0.000 0.828 76 N CB -0.378 38.096 38.487 -0.022 0.000 1.403 76 N HN 0.434 nan 8.380 nan 0.000 0.518 77 L N 1.489 122.882 121.223 0.283 0.000 2.276 77 L HA 0.377 4.717 4.340 0.000 0.000 0.286 77 L C 0.694 177.632 176.870 0.114 0.000 1.024 77 L CA -0.587 54.375 54.840 0.203 0.000 0.826 77 L CB 1.364 43.539 42.059 0.194 0.000 1.211 77 L HN 0.119 nan 8.230 nan 0.000 0.422 78 Q N 1.605 121.437 119.800 0.053 0.000 2.370 78 Q HA 0.084 4.424 4.340 0.000 0.000 0.186 78 Q C 0.692 176.669 176.000 -0.039 0.000 1.093 78 Q CA -0.661 55.149 55.803 0.012 0.000 1.142 78 Q CB 1.134 29.885 28.738 0.022 0.000 1.175 78 Q HN 0.438 nan 8.270 nan 0.000 0.625 79 E N 0.023 120.150 120.200 -0.122 0.000 2.338 79 E HA -0.152 4.198 4.350 0.000 0.000 0.197 79 E C 0.371 176.662 176.600 -0.515 0.000 1.007 79 E CA 0.939 57.150 56.400 -0.315 0.000 0.849 79 E CB 0.314 29.771 29.700 -0.405 0.000 0.774 79 E HN 0.466 nan 8.360 nan 0.000 0.506 80 H N -1.019 118.056 119.070 0.008 0.000 3.007 80 H HA 0.139 4.695 4.556 0.000 0.000 0.251 80 H C -0.081 175.248 175.328 0.001 0.000 1.188 80 H CA -0.017 56.032 56.048 0.001 0.000 1.017 80 H CB 0.347 30.107 29.762 -0.003 0.000 1.805 80 H HN -0.044 nan 8.280 nan 0.000 0.659 81 S N 0.814 116.565 115.700 0.085 0.000 2.549 81 S HA 0.253 4.723 4.470 0.000 0.000 0.279 81 S C 0.581 175.213 174.600 0.053 0.000 1.321 81 S CA -0.525 57.715 58.200 0.068 0.000 1.054 81 S CB 2.345 65.584 63.200 0.065 0.000 0.899 81 S HN 0.043 nan 8.310 nan 0.000 0.497 82 V N 3.710 123.644 119.914 0.033 0.000 2.509 82 V HA 0.700 4.820 4.120 0.000 0.000 0.284 82 V C -0.116 176.022 176.094 0.073 0.000 1.047 82 V CA -0.153 62.145 62.300 -0.003 0.000 0.952 82 V CB 1.493 33.245 31.823 -0.119 0.000 0.988 82 V HN 0.876 nan 8.190 nan 0.000 0.469 83 V N 6.759 126.743 119.914 0.116 0.000 3.188 83 V HA 0.642 4.762 4.120 0.000 0.000 0.305 83 V C -1.444 174.834 176.094 0.307 0.000 1.232 83 V CA -0.815 61.630 62.300 0.242 0.000 1.043 83 V CB 2.367 34.269 31.823 0.131 0.000 1.068 83 V HN 0.825 nan 8.190 nan 0.000 0.439 84 L N 4.042 125.432 121.223 0.279 0.000 2.325 84 L HA 0.691 5.031 4.340 0.000 0.000 0.278 84 L C -0.528 176.424 176.870 0.137 0.000 1.023 84 L CA 0.137 55.088 54.840 0.184 0.000 0.811 84 L CB 1.399 43.428 42.059 -0.050 0.000 1.249 84 L HN 0.606 nan 8.230 nan 0.000 0.431 85 I N 4.065 124.751 120.570 0.194 0.000 2.648 85 I HA 0.605 4.775 4.170 0.000 0.000 0.304 85 I C -0.382 175.971 176.117 0.393 0.000 1.009 85 I CA -0.896 60.554 61.300 0.250 0.000 1.114 85 I CB 1.922 40.041 38.000 0.198 0.000 1.293 85 I HN 0.688 nan 8.210 nan 0.000 0.449 86 R N 2.364 123.101 120.500 0.394 0.000 2.774 86 R HA 0.696 5.036 4.340 0.000 0.000 0.272 86 R C -0.406 176.009 176.300 0.191 0.000 1.000 86 R CA -0.786 55.522 56.100 0.347 0.000 0.906 86 R CB 1.252 31.803 30.300 0.419 0.000 1.227 86 R HN 0.635 nan 8.270 nan 0.000 0.468 87 G N -0.512 108.286 108.800 -0.003 0.000 2.699 87 G HA2 0.393 4.353 3.960 0.000 0.000 0.246 87 G HA3 0.393 4.353 3.960 0.000 0.000 0.246 87 G C 0.148 174.965 174.900 -0.138 0.000 1.219 87 G CA -0.135 44.870 45.100 -0.159 0.000 0.866 87 G HN 1.181 nan 8.290 nan 0.000 0.572 88 G N -0.015 108.667 108.800 -0.197 0.000 2.781 88 G HA2 0.031 3.991 3.960 0.000 0.000 0.468 88 G HA3 0.031 3.991 3.960 0.000 0.000 0.468 88 G C 0.019 174.923 174.900 0.006 0.000 1.186 88 G CA -0.591 44.420 45.100 -0.149 0.000 1.220 88 G HN 0.727 nan 8.290 nan 0.000 0.564 89 R N -0.648 119.823 120.500 -0.048 0.000 2.954 89 R HA 0.583 4.923 4.340 0.000 0.000 0.276 89 R C 0.035 176.381 176.300 0.077 0.000 1.218 89 R CA -0.063 56.039 56.100 0.004 0.000 1.149 89 R CB 0.464 30.743 30.300 -0.035 0.000 1.112 89 R HN 0.490 nan 8.270 nan 0.000 0.577 90 V N 1.517 121.451 119.914 0.033 0.000 2.637 90 V HA 0.032 4.152 4.120 0.000 0.000 0.274 90 V C 0.499 176.584 176.094 -0.014 0.000 1.004 90 V CA -0.626 61.666 62.300 -0.012 0.000 0.894 90 V CB 1.288 33.078 31.823 -0.056 0.000 1.046 90 V HN 0.683 nan 8.190 nan 0.000 0.467 91 K N 2.705 123.092 120.400 -0.022 0.000 2.163 91 K HA -0.243 4.077 4.320 0.000 0.000 0.210 91 K C 1.313 177.910 176.600 -0.005 0.000 1.048 91 K CA 2.488 58.767 56.287 -0.014 0.000 0.928 91 K CB 0.013 32.502 32.500 -0.019 0.000 0.716 91 K HN 0.686 nan 8.250 nan 0.000 0.459 92 D N -0.563 119.831 120.400 -0.009 0.000 2.137 92 D HA 0.001 4.641 4.640 0.000 0.000 0.202 92 D C 0.054 176.369 176.300 0.025 0.000 0.970 92 D CA 0.893 54.898 54.000 0.007 0.000 0.837 92 D CB 0.128 40.932 40.800 0.007 0.000 0.981 92 D HN 0.232 nan 8.370 nan 0.000 0.475 93 L N 1.492 122.737 121.223 0.036 0.000 2.321 93 L HA 0.422 4.762 4.340 0.000 0.000 0.272 93 L C -2.407 174.493 176.870 0.050 0.000 1.050 93 L CA -1.963 52.909 54.840 0.054 0.000 0.893 93 L CB 1.020 43.131 42.059 0.087 0.000 1.272 93 L HN -0.329 nan 8.230 nan 0.000 0.435 94 P HA 0.033 nan 4.420 nan 0.000 0.266 94 P C 1.058 178.390 177.300 0.053 0.000 1.193 94 P CA 0.732 63.856 63.100 0.040 0.000 0.770 94 P CB 0.747 32.466 31.700 0.032 0.000 0.836 95 G N 0.325 109.162 108.800 0.062 0.000 2.179 95 G HA2 -0.186 3.774 3.960 0.000 0.000 0.260 95 G HA3 -0.186 3.774 3.960 0.000 0.000 0.260 95 G C -0.168 174.798 174.900 0.111 0.000 0.977 95 G CA 0.034 45.182 45.100 0.080 0.000 0.641 95 G HN 0.524 nan 8.290 nan 0.000 0.533 96 V N 0.616 120.597 119.914 0.112 0.000 2.349 96 V HA 0.604 4.724 4.120 0.000 0.000 0.284 96 V C 0.620 176.805 176.094 0.152 0.000 1.014 96 V CA -0.282 62.108 62.300 0.151 0.000 0.826 96 V CB 1.167 33.069 31.823 0.132 0.000 1.009 96 V HN 0.480 nan 8.190 nan 0.000 0.431 97 R N 2.491 123.126 120.500 0.225 0.000 2.659 97 R HA 0.477 4.817 4.340 0.000 0.000 0.418 97 R C -1.154 175.020 176.300 -0.210 0.000 1.076 97 R CA -0.411 55.695 56.100 0.009 0.000 1.093 97 R CB 0.294 30.516 30.300 -0.131 0.000 1.400 97 R HN 0.540 nan 8.270 nan 0.000 0.583 98 Y N -0.589 119.800 120.300 0.148 0.000 2.534 98 Y HA 0.427 4.977 4.550 0.000 0.000 0.345 98 Y C -0.288 175.766 175.900 0.257 0.000 1.031 98 Y CA -1.312 56.898 58.100 0.183 0.000 1.022 98 Y CB 1.493 40.019 38.460 0.111 0.000 1.292 98 Y HN 0.030 nan 8.280 nan 0.000 0.459 99 H N 1.095 120.304 119.070 0.231 0.000 2.529 99 H HA 0.589 5.145 4.556 0.000 0.000 0.348 99 H C -0.835 174.599 175.328 0.177 0.000 1.152 99 H CA -0.766 55.404 56.048 0.204 0.000 1.202 99 H CB 1.343 31.195 29.762 0.150 0.000 1.562 99 H HN 0.469 nan 8.280 nan 0.000 0.515 100 I N 1.239 121.933 120.570 0.206 0.000 2.713 100 I HA 0.039 4.209 4.170 0.000 0.000 0.300 100 I C 0.177 176.376 176.117 0.137 0.000 1.009 100 I CA -0.166 61.214 61.300 0.134 0.000 1.305 100 I CB 1.135 39.169 38.000 0.056 0.000 1.430 100 I HN 0.351 nan 8.210 nan 0.000 0.546 101 V N 6.068 126.023 119.914 0.068 0.000 2.224 101 V HA 0.197 4.317 4.120 0.000 0.000 0.289 101 V C 0.405 176.498 176.094 -0.001 0.000 1.518 101 V CA -0.751 61.553 62.300 0.007 0.000 1.533 101 V CB -1.095 30.656 31.823 -0.119 0.000 1.460 101 V HN 0.518 nan 8.190 nan 0.000 0.515 102 R N 2.767 123.305 120.500 0.063 0.000 4.465 102 R HA -0.082 4.258 4.340 0.000 0.000 0.211 102 R C 1.308 177.635 176.300 0.045 0.000 0.394 102 R CA 0.919 57.071 56.100 0.087 0.000 0.944 102 R CB -0.941 29.472 30.300 0.188 0.000 0.933 102 R HN 0.890 nan 8.270 nan 0.000 0.283 103 G N 0.046 108.851 108.800 0.008 0.000 3.246 103 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 103 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 103 G C -0.400 174.451 174.900 -0.082 0.000 0.978 103 G CA -0.273 44.813 45.100 -0.024 0.000 0.825 103 G HN 0.313 nan 8.290 nan 0.000 0.546 104 V N 1.448 121.283 119.914 -0.133 0.000 2.495 104 V HA 0.745 4.865 4.120 0.000 0.000 0.298 104 V C 0.714 176.700 176.094 -0.180 0.000 1.031 104 V CA -0.218 61.913 62.300 -0.280 0.000 0.871 104 V CB 0.613 32.121 31.823 -0.525 0.000 0.988 104 V HN 0.523 nan 8.190 nan 0.000 0.432 105 Y N 1.431 121.720 120.300 -0.018 0.000 2.887 105 Y HA -0.385 4.165 4.550 0.000 0.000 0.467 105 Y C 1.442 177.345 175.900 0.006 0.000 1.195 105 Y CA 0.983 59.079 58.100 -0.006 0.000 2.530 105 Y CB -1.038 37.419 38.460 -0.005 0.000 1.224 105 Y HN 0.599 nan 8.280 nan 0.000 0.629 106 D N 0.795 121.333 120.400 0.229 0.000 2.327 106 D HA 0.221 4.861 4.640 0.000 0.000 0.205 106 D C 0.626 176.986 176.300 0.100 0.000 0.989 106 D CA 0.988 55.063 54.000 0.125 0.000 0.873 106 D CB -0.138 40.721 40.800 0.098 0.000 0.955 106 D HN 0.447 nan 8.370 nan 0.000 0.515 107 A N 1.268 124.150 122.820 0.102 0.000 2.797 107 A HA 0.513 4.833 4.320 0.000 0.000 0.296 107 A C 0.671 178.296 177.584 0.069 0.000 1.580 107 A CA -0.265 51.824 52.037 0.086 0.000 1.277 107 A CB -0.767 18.279 19.000 0.077 0.000 1.101 107 A HN 0.139 nan 8.150 nan 0.000 0.562 108 A N 2.381 125.240 122.820 0.065 0.000 2.555 108 A HA 0.450 4.770 4.320 0.000 0.000 0.233 108 A C 1.189 178.808 177.584 0.058 0.000 1.060 108 A CA 0.444 52.511 52.037 0.050 0.000 0.759 108 A CB -0.176 18.848 19.000 0.041 0.000 0.995 108 A HN 1.561 nan 8.150 nan 0.000 0.506 109 G N 0.207 109.037 108.800 0.050 0.000 2.732 109 G HA2 0.397 4.357 3.960 0.000 0.000 0.244 109 G HA3 0.397 4.357 3.960 0.000 0.000 0.244 109 G C 0.271 175.217 174.900 0.075 0.000 1.226 109 G CA -0.205 44.937 45.100 0.070 0.000 0.860 109 G HN 0.911 nan 8.290 nan 0.000 0.583 110 V N 0.784 120.759 119.914 0.102 0.000 3.096 110 V HA 0.203 4.323 4.120 0.000 0.000 0.306 110 V C 0.265 176.378 176.094 0.032 0.000 1.088 110 V CA -0.006 62.327 62.300 0.056 0.000 1.129 110 V CB 1.218 33.051 31.823 0.017 0.000 1.014 110 V HN 0.575 nan 8.190 nan 0.000 0.486 111 K N 1.435 121.839 120.400 0.006 0.000 2.267 111 K HA 0.387 4.707 4.320 0.000 0.000 0.246 111 K C -0.193 176.403 176.600 -0.007 0.000 0.954 111 K CA -0.691 55.599 56.287 0.004 0.000 0.824 111 K CB 1.219 33.720 32.500 0.001 0.000 1.167 111 K HN 0.702 nan 8.250 nan 0.000 0.431 112 D N 0.212 120.611 120.400 -0.002 0.000 3.012 112 D HA -0.189 4.451 4.640 0.000 0.000 0.222 112 D C -0.140 176.155 176.300 -0.008 0.000 1.167 112 D CA 0.968 54.965 54.000 -0.005 0.000 0.854 112 D CB -0.580 40.214 40.800 -0.010 0.000 1.107 112 D HN 0.418 nan 8.370 nan 0.000 0.421 113 R N 0.766 121.264 120.500 -0.003 0.000 2.229 113 R HA 0.170 4.510 4.340 0.000 0.000 0.328 113 R C 1.307 177.618 176.300 0.019 0.000 1.009 113 R CA -0.476 55.621 56.100 -0.004 0.000 0.864 113 R CB 0.646 30.938 30.300 -0.014 0.000 1.085 113 R HN -0.215 nan 8.270 nan 0.000 0.453 114 K N 2.855 123.264 120.400 0.015 0.000 2.242 114 K HA 0.066 4.386 4.320 0.000 0.000 0.200 114 K C 0.611 177.231 176.600 0.032 0.000 1.050 114 K CA 0.866 57.166 56.287 0.022 0.000 0.981 114 K CB 0.316 32.824 32.500 0.013 0.000 0.795 114 K HN 0.468 nan 8.250 nan 0.000 0.477 115 K N 1.049 121.473 120.400 0.039 0.000 3.554 115 K HA 0.170 4.490 4.320 0.000 0.000 0.183 115 K C 0.408 177.058 176.600 0.083 0.000 1.147 115 K CA -0.075 56.242 56.287 0.051 0.000 1.595 115 K CB -0.215 32.312 32.500 0.045 0.000 2.206 115 K HN -0.221 nan 8.250 nan 0.000 0.543 116 S N 2.309 118.078 115.700 0.115 0.000 2.945 116 S HA -0.036 4.434 4.470 0.000 0.000 0.344 116 S C 0.759 175.485 174.600 0.210 0.000 1.066 116 S CA 0.388 58.677 58.200 0.149 0.000 1.721 116 S CB -0.404 62.921 63.200 0.208 0.000 1.330 116 S HN 0.279 nan 8.310 nan 0.000 0.623 117 R N 1.350 121.924 120.500 0.122 0.000 2.175 117 R HA -0.016 4.324 4.340 0.000 0.000 0.202 117 R C 2.605 178.947 176.300 0.070 0.000 1.018 117 R CA 0.984 57.157 56.100 0.121 0.000 1.029 117 R CB -0.211 30.135 30.300 0.076 0.000 0.959 117 R HN 0.692 nan 8.270 nan 0.000 0.480 118 S N 1.327 117.039 115.700 0.020 0.000 2.383 118 S HA -0.128 4.342 4.470 0.000 0.000 0.229 118 S C 0.636 175.198 174.600 -0.062 0.000 1.030 118 S CA 0.821 59.011 58.200 -0.016 0.000 1.002 118 S CB -0.169 63.017 63.200 -0.024 0.000 0.829 118 S HN 0.133 nan 8.310 nan 0.000 0.467 119 K N 0.690 121.012 120.400 -0.129 0.000 2.205 119 K HA 0.381 4.701 4.320 0.000 0.000 0.279 119 K C -0.836 175.546 176.600 -0.363 0.000 1.027 119 K CA -0.402 55.670 56.287 -0.357 0.000 0.932 119 K CB 0.214 32.389 32.500 -0.542 0.000 1.032 119 K HN 0.420 nan 8.250 nan 0.000 0.466 120 Y N -0.440 119.881 120.300 0.035 0.000 4.782 120 Y HA -0.204 4.346 4.550 0.000 0.000 0.249 120 Y C 0.917 176.828 175.900 0.018 0.000 1.043 120 Y CA 0.005 58.126 58.100 0.036 0.000 2.093 120 Y CB -2.087 36.397 38.460 0.041 0.000 1.576 120 Y HN 1.060 nan 8.280 nan 0.000 0.686 121 G N 2.596 111.441 108.800 0.075 0.000 2.256 121 G HA2 -0.048 3.912 3.960 0.000 0.000 0.269 121 G HA3 -0.048 3.912 3.960 0.000 0.000 0.269 121 G C 0.348 175.280 174.900 0.053 0.000 0.443 121 G CA 1.165 46.288 45.100 0.038 0.000 1.051 121 G HN 0.926 nan 8.290 nan 0.000 0.442 122 T N -0.557 114.034 114.554 0.061 0.000 2.812 122 T HA 0.621 4.971 4.350 0.000 0.000 0.282 122 T C 0.333 175.052 174.700 0.032 0.000 0.990 122 T CA -1.231 60.899 62.100 0.049 0.000 0.960 122 T CB 2.275 71.180 68.868 0.061 0.000 0.948 122 T HN 0.257 nan 8.240 nan 0.000 0.438 123 K N 1.773 122.186 120.400 0.021 0.000 2.285 123 K HA 0.156 4.476 4.320 0.000 0.000 0.255 123 K C 0.392 177.002 176.600 0.016 0.000 1.000 123 K CA -0.524 55.771 56.287 0.014 0.000 0.887 123 K CB 0.348 32.854 32.500 0.010 0.000 0.997 123 K HN 0.679 nan 8.250 nan 0.000 0.510 124 K N 3.265 123.672 120.400 0.012 0.000 2.447 124 K HA 0.036 4.356 4.320 0.000 0.000 0.281 124 K C -2.154 174.453 176.600 0.012 0.000 1.031 124 K CA -1.092 55.203 56.287 0.013 0.000 1.019 124 K CB -0.106 32.399 32.500 0.009 0.000 0.918 124 K HN 0.293 nan 8.250 nan 0.000 0.476 125 P HA -0.037 nan 4.420 nan 0.000 0.262 125 P C -0.807 176.498 177.300 0.008 0.000 1.182 125 P CA -0.010 63.097 63.100 0.011 0.000 0.761 125 P CB 0.589 32.295 31.700 0.011 0.000 0.795 126 K N 1.974 122.378 120.400 0.007 0.000 2.664 126 K HA -0.153 4.167 4.320 0.000 0.000 0.193 126 K C 1.694 178.297 176.600 0.005 0.000 1.028 126 K CA 0.803 57.093 56.287 0.006 0.000 1.005 126 K CB -0.751 31.752 32.500 0.005 0.000 0.815 126 K HN 0.598 nan 8.250 nan 0.000 0.496 127 E N 0.406 120.609 120.200 0.006 0.000 2.324 127 E HA -0.292 4.058 4.350 0.000 0.000 0.205 127 E C 0.820 177.423 176.600 0.004 0.000 1.031 127 E CA 0.832 57.235 56.400 0.005 0.000 0.836 127 E CB -0.538 29.166 29.700 0.006 0.000 0.742 127 E HN 0.287 nan 8.360 nan 0.000 0.491 128 A N 0.000 122.823 122.820 0.004 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.039 52.037 0.004 0.000 0.836 128 A CB 0.000 19.002 19.000 0.004 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486