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 2baz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIKIKYLDE TQTRINKMEQ GDWIDLRAAE DVAIKKDEFK LVPLGVAMEL DATA SEQUENCE PEGYEAHVVP RSSTYKNFGV IQTNSMGVID ESYKGDNDFW FFPAYALRDT DATA SEQUENCE KIKKGDRICQ FRIMKKMPAV DLIEVDRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.505 32.600 -0.157 0.000 1.302 2 Q N 4.296 124.048 119.800 -0.080 0.000 2.359 2 Q HA 0.868 5.208 4.340 0.001 0.000 0.275 2 Q C -1.146 174.817 176.000 -0.062 0.000 1.082 2 Q CA -1.131 54.635 55.803 -0.063 0.000 0.849 2 Q CB 2.757 31.469 28.738 -0.042 0.000 1.377 2 Q HN 0.753 nan 8.270 nan 0.000 0.452 3 I N 1.207 121.750 120.570 -0.046 0.000 2.439 3 I HA 0.319 4.489 4.170 0.001 0.000 0.285 3 I C -0.758 175.327 176.117 -0.052 0.000 1.021 3 I CA -0.879 60.397 61.300 -0.040 0.000 1.091 3 I CB 1.955 39.947 38.000 -0.013 0.000 1.242 3 I HN 0.460 nan 8.210 nan 0.000 0.439 4 K N 6.655 127.018 120.400 -0.062 0.000 2.276 4 K HA 0.544 4.865 4.320 0.001 0.000 0.283 4 K C -0.709 175.807 176.600 -0.139 0.000 1.044 4 K CA -0.203 56.036 56.287 -0.080 0.000 0.944 4 K CB 1.879 34.337 32.500 -0.071 0.000 1.012 4 K HN 0.501 nan 8.250 nan 0.000 0.472 5 I N 2.268 122.733 120.570 -0.175 0.000 2.498 5 I HA 0.259 4.430 4.170 0.001 0.000 0.290 5 I C -1.185 174.700 176.117 -0.387 0.000 1.032 5 I CA -0.755 60.347 61.300 -0.331 0.000 1.073 5 I CB 1.356 39.119 38.000 -0.394 0.000 1.251 5 I HN 0.521 nan 8.210 nan 0.000 0.426 6 K N 6.272 126.399 120.400 -0.456 0.000 2.221 6 K HA 0.438 4.759 4.320 0.001 0.000 0.258 6 K C -1.953 174.419 176.600 -0.381 0.000 0.944 6 K CA -0.484 55.613 56.287 -0.317 0.000 0.823 6 K CB 1.378 33.748 32.500 -0.217 0.000 1.113 6 K HN 0.500 nan 8.250 nan 0.000 0.431 7 Y N 2.929 123.266 120.300 0.062 0.000 2.387 7 Y HA 0.136 4.686 4.550 0.001 0.000 0.336 7 Y C 1.035 177.034 175.900 0.166 0.000 1.067 7 Y CA -0.744 57.416 58.100 0.100 0.000 1.114 7 Y CB 1.488 39.959 38.460 0.019 0.000 1.208 7 Y HN 0.586 nan 8.280 nan 0.000 0.458 8 L N 1.630 123.001 121.223 0.246 0.000 2.079 8 L HA -0.101 4.240 4.340 0.001 0.000 0.210 8 L C -0.086 176.774 176.870 -0.017 0.000 1.081 8 L CA 1.999 56.785 54.840 -0.090 0.000 0.752 8 L CB -0.625 41.226 42.059 -0.347 0.000 0.896 8 L HN 0.919 nan 8.230 nan 0.000 0.433 9 D N -4.259 116.165 120.400 0.040 0.000 2.671 9 D HA 0.091 4.732 4.640 0.001 0.000 0.273 9 D C 0.349 176.655 176.300 0.009 0.000 1.264 9 D CA -0.041 53.968 54.000 0.016 0.000 0.788 9 D CB 0.067 40.851 40.800 -0.027 0.000 1.324 9 D HN -0.011 nan 8.370 nan 0.000 0.424 10 E N -0.271 119.922 120.200 -0.012 0.000 2.401 10 E HA -0.169 4.181 4.350 0.001 0.000 0.199 10 E C 1.157 177.715 176.600 -0.070 0.000 1.023 10 E CA 1.729 58.104 56.400 -0.041 0.000 0.859 10 E CB -0.933 28.750 29.700 -0.029 0.000 0.780 10 E HN 0.640 nan 8.360 nan 0.000 0.523 11 T N -2.359 112.159 114.554 -0.061 0.000 3.044 11 T HA 0.023 4.374 4.350 0.001 0.000 0.250 11 T C 0.860 175.509 174.700 -0.085 0.000 1.081 11 T CA -0.370 61.689 62.100 -0.068 0.000 1.040 11 T CB 0.164 69.002 68.868 -0.049 0.000 0.962 11 T HN -0.125 nan 8.240 nan 0.000 0.506 12 Q N 2.611 122.357 119.800 -0.091 0.000 2.361 12 Q HA 0.197 4.538 4.340 0.001 0.000 0.276 12 Q C -0.119 175.768 176.000 -0.188 0.000 1.022 12 Q CA 0.421 56.172 55.803 -0.088 0.000 0.898 12 Q CB 0.463 29.214 28.738 0.021 0.000 1.246 12 Q HN 0.278 nan 8.270 nan 0.000 0.410 13 T N 3.571 118.055 114.554 -0.116 0.000 2.817 13 T HA 0.084 4.435 4.350 0.001 0.000 0.295 13 T C 0.351 174.931 174.700 -0.200 0.000 0.958 13 T CA -0.284 61.740 62.100 -0.126 0.000 1.157 13 T CB 0.139 68.981 68.868 -0.045 0.000 0.898 13 T HN 0.172 nan 8.240 nan 0.000 0.536 14 R N 3.157 123.479 120.500 -0.296 0.000 2.351 14 R HA 0.162 4.503 4.340 0.001 0.000 0.318 14 R C 1.435 177.727 176.300 -0.014 0.000 1.055 14 R CA -0.635 55.272 56.100 -0.321 0.000 0.968 14 R CB -0.402 29.725 30.300 -0.289 0.000 0.974 14 R HN 0.725 nan 8.270 nan 0.000 0.439 15 I N -0.705 119.964 120.570 0.165 0.000 3.680 15 I HA 0.059 4.230 4.170 0.001 0.000 0.306 15 I C 1.151 177.336 176.117 0.114 0.000 1.260 15 I CA 0.602 61.986 61.300 0.140 0.000 1.201 15 I CB -0.674 37.435 38.000 0.182 0.000 1.009 15 I HN 0.506 nan 8.210 nan 0.000 0.467 16 N N 1.981 120.746 118.700 0.108 0.000 2.696 16 N HA -0.153 4.588 4.740 0.001 0.000 0.196 16 N C 1.809 177.341 175.510 0.036 0.000 1.220 16 N CA 1.404 54.498 53.050 0.073 0.000 0.940 16 N CB -0.808 nan 38.487 nan 0.000 0.999 16 N HN 0.734 nan 8.380 nan 0.000 0.447 17 K N -1.600 118.820 120.400 0.033 0.000 2.574 17 K HA 0.570 4.891 4.320 0.001 0.000 0.193 17 K C 1.007 177.611 176.600 0.007 0.000 1.035 17 K CA 1.500 57.797 56.287 0.017 0.000 0.982 17 K CB -0.976 31.535 32.500 0.019 0.000 0.795 17 K HN 1.081 nan 8.250 nan 0.000 0.491 18 M N -1.258 118.343 119.600 0.002 0.000 2.518 18 M HA 0.748 5.229 4.480 0.001 0.000 0.300 18 M C 0.123 176.404 176.300 -0.032 0.000 1.175 18 M CA 0.035 55.323 55.300 -0.021 0.000 0.890 18 M CB 1.245 33.817 32.600 -0.047 0.000 1.710 18 M HN 0.935 nan 8.290 nan 0.000 0.453 19 E N -0.504 119.675 120.200 -0.036 0.000 2.814 19 E HA 0.496 4.846 4.350 0.001 0.000 0.198 19 E C 0.026 176.607 176.600 -0.031 0.000 1.037 19 E CA 1.461 57.837 56.400 -0.040 0.000 1.262 19 E CB -1.371 28.311 29.700 -0.030 0.000 1.010 19 E HN 2.302 nan 8.360 nan 0.000 0.392 20 Q N -1.115 118.668 119.800 -0.028 0.000 2.342 20 Q HA 0.663 5.004 4.340 0.001 0.000 0.261 20 Q C 1.842 177.834 176.000 -0.013 0.000 0.841 20 Q CA 1.752 57.546 55.803 -0.015 0.000 0.969 20 Q CB 0.865 29.601 28.738 -0.004 0.000 1.136 20 Q HN 2.010 nan 8.270 nan 0.000 0.528 21 G N -0.214 108.570 108.800 -0.026 0.000 2.624 21 G HA2 -0.095 3.865 3.960 0.001 0.000 0.190 21 G HA3 -0.095 3.865 3.960 0.001 0.000 0.190 21 G C -0.285 174.614 174.900 -0.001 0.000 1.008 21 G CA 0.045 45.132 45.100 -0.021 0.000 0.731 21 G HN 0.419 nan 8.290 nan 0.000 0.478 22 D N 0.505 120.923 120.400 0.029 0.000 2.362 22 D HA 0.408 5.048 4.640 0.001 0.000 0.242 22 D C 0.472 176.830 176.300 0.097 0.000 1.132 22 D CA -0.098 53.967 54.000 0.108 0.000 0.907 22 D CB 0.381 41.233 40.800 0.087 0.000 1.195 22 D HN 0.235 nan 8.370 nan 0.000 0.429 23 W N 0.673 121.927 121.300 -0.077 0.000 2.170 23 W HA 0.173 4.834 4.660 0.001 0.000 0.342 23 W C 0.513 176.937 176.519 -0.157 0.000 1.294 23 W CA -0.088 57.181 57.345 -0.126 0.000 1.246 23 W CB -0.045 29.394 29.460 -0.036 0.000 1.156 23 W HN 0.120 nan 8.180 nan 0.000 0.572 24 I N 3.967 124.448 120.570 -0.149 0.000 2.331 24 I HA 0.069 4.240 4.170 0.001 0.000 0.292 24 I C 0.097 176.278 176.117 0.107 0.000 0.998 24 I CA -0.851 60.377 61.300 -0.119 0.000 1.267 24 I CB 0.644 38.423 38.000 -0.368 0.000 1.386 24 I HN 0.165 nan 8.210 nan 0.000 0.476 25 D N 7.202 127.684 120.400 0.138 0.000 2.382 25 D HA 0.387 5.027 4.640 0.001 0.000 0.245 25 D C -0.265 176.155 176.300 0.199 0.000 1.120 25 D CA 0.199 54.302 54.000 0.172 0.000 0.890 25 D CB 1.437 42.304 40.800 0.112 0.000 1.201 25 D HN 0.262 nan 8.370 nan 0.000 0.433 26 L N 2.036 123.381 121.223 0.203 0.000 2.342 26 L HA 0.542 4.882 4.340 0.001 0.000 0.271 26 L C 0.424 177.335 176.870 0.067 0.000 1.008 26 L CA -0.834 54.106 54.840 0.166 0.000 0.818 26 L CB 1.772 43.973 42.059 0.238 0.000 1.296 26 L HN 0.099 nan 8.230 nan 0.000 0.427 27 R N 0.993 121.513 120.500 0.033 0.000 2.807 27 R HA 0.694 5.034 4.340 0.001 0.000 0.276 27 R C -0.671 175.595 176.300 -0.055 0.000 0.979 27 R CA -0.914 55.170 56.100 -0.026 0.000 0.928 27 R CB 1.952 32.244 30.300 -0.012 0.000 1.191 27 R HN 0.698 nan 8.270 nan 0.000 0.471 28 A N 1.124 123.877 122.820 -0.111 0.000 2.546 28 A HA 0.289 4.609 4.320 0.001 0.000 0.243 28 A C 0.999 178.533 177.584 -0.082 0.000 1.063 28 A CA 0.439 52.408 52.037 -0.114 0.000 0.757 28 A CB 0.202 19.105 19.000 -0.163 0.000 0.991 28 A HN 0.927 nan 8.150 nan 0.000 0.503 29 A N 1.980 124.749 122.820 -0.085 0.000 2.238 29 A HA 0.369 4.690 4.320 0.001 0.000 0.208 29 A C 0.683 178.224 177.584 -0.072 0.000 1.177 29 A CA 1.093 53.081 52.037 -0.082 0.000 0.804 29 A CB -0.404 18.523 19.000 -0.121 0.000 0.823 29 A HN 1.037 nan 8.150 nan 0.000 0.482 30 E N -1.696 118.464 120.200 -0.067 0.000 2.435 30 E HA 0.272 4.622 4.350 0.001 0.000 0.277 30 E C -2.067 174.503 176.600 -0.050 0.000 1.106 30 E CA -1.029 55.340 56.400 -0.053 0.000 0.868 30 E CB -0.131 29.542 29.700 -0.046 0.000 1.454 30 E HN -0.096 nan 8.360 nan 0.000 0.452 31 D N 0.318 120.696 120.400 -0.037 0.000 2.390 31 D HA 0.406 5.047 4.640 0.001 0.000 0.249 31 D C -0.902 175.379 176.300 -0.031 0.000 1.144 31 D CA 0.142 54.122 54.000 -0.033 0.000 0.880 31 D CB 1.538 42.326 40.800 -0.020 0.000 1.182 31 D HN 0.290 nan 8.370 nan 0.000 0.451 32 V N 1.606 121.498 119.914 -0.037 0.000 2.623 32 V HA 0.646 4.767 4.120 0.001 0.000 0.304 32 V C -0.285 175.796 176.094 -0.022 0.000 1.054 32 V CA -0.980 61.302 62.300 -0.030 0.000 0.882 32 V CB 1.829 33.629 31.823 -0.039 0.000 1.002 32 V HN 0.643 nan 8.190 nan 0.000 0.424 33 A N 6.510 129.321 122.820 -0.014 0.000 2.303 33 A HA 0.925 5.246 4.320 0.001 0.000 0.320 33 A C -0.759 176.817 177.584 -0.014 0.000 1.192 33 A CA -0.426 51.606 52.037 -0.008 0.000 0.821 33 A CB 0.556 19.553 19.000 -0.005 0.000 1.188 33 A HN 0.774 nan 8.150 nan 0.000 0.492 34 I N 2.032 122.594 120.570 -0.013 0.000 2.436 34 I HA 0.258 4.429 4.170 0.001 0.000 0.289 34 I C 0.268 176.367 176.117 -0.029 0.000 1.010 34 I CA -0.838 60.445 61.300 -0.028 0.000 1.098 34 I CB 2.179 40.159 38.000 -0.032 0.000 1.266 34 I HN 0.443 nan 8.210 nan 0.000 0.434 35 K N 3.861 124.239 120.400 -0.037 0.000 2.126 35 K HA 0.252 4.573 4.320 0.001 0.000 0.257 35 K C 0.022 176.584 176.600 -0.062 0.000 1.007 35 K CA -0.776 55.490 56.287 -0.034 0.000 0.928 35 K CB 1.319 33.805 32.500 -0.023 0.000 1.013 35 K HN 0.611 nan 8.250 nan 0.000 0.473 36 K N 1.451 121.824 120.400 -0.045 0.000 2.524 36 K HA -0.133 4.187 4.320 0.001 0.000 0.279 36 K C -0.623 175.919 176.600 -0.096 0.000 0.993 36 K CA 0.840 57.095 56.287 -0.054 0.000 1.030 36 K CB 0.031 32.527 32.500 -0.006 0.000 0.891 36 K HN 0.698 nan 8.250 nan 0.000 0.488 37 D N 1.406 121.688 120.400 -0.197 0.000 2.945 37 D HA -0.160 4.481 4.640 0.001 0.000 0.225 37 D C -0.860 175.226 176.300 -0.357 0.000 1.158 37 D CA 1.184 55.019 54.000 -0.276 0.000 0.805 37 D CB -0.662 40.167 40.800 0.048 0.000 1.098 37 D HN 0.572 nan 8.370 nan 0.000 0.426 38 E N -0.921 119.033 120.200 -0.409 0.000 2.221 38 E HA 0.644 4.995 4.350 0.001 0.000 0.268 38 E C -0.775 175.724 176.600 -0.170 0.000 0.933 38 E CA -0.801 55.487 56.400 -0.186 0.000 0.809 38 E CB 1.226 30.875 29.700 -0.085 0.000 1.190 38 E HN 0.043 nan 8.360 nan 0.000 0.406 39 F N 2.271 122.164 119.950 -0.096 0.000 2.450 39 F HA 0.684 5.211 4.527 0.001 0.000 0.332 39 F C -0.895 174.916 175.800 0.019 0.000 1.093 39 F CA -0.675 57.334 58.000 0.015 0.000 1.003 39 F CB 1.129 40.198 39.000 0.114 0.000 1.151 39 F HN 0.185 nan 8.300 nan 0.000 0.474 40 K N 5.544 125.444 120.400 -0.833 0.000 2.561 40 K HA 0.435 4.755 4.320 0.001 0.000 0.254 40 K C -2.157 174.049 176.600 -0.658 0.000 0.942 40 K CA -0.399 55.517 56.287 -0.618 0.000 0.818 40 K CB 1.195 33.559 32.500 -0.227 0.000 1.306 40 K HN 0.719 nan 8.250 nan 0.000 0.435 41 L N 4.536 125.481 121.223 -0.463 0.000 2.295 41 L HA 0.377 4.718 4.340 0.001 0.000 0.288 41 L C -0.403 176.565 176.870 0.163 0.000 1.079 41 L CA -1.063 53.693 54.840 -0.140 0.000 0.830 41 L CB 1.119 43.112 42.059 -0.110 0.000 1.200 41 L HN 0.341 nan 8.230 nan 0.000 0.438 42 V N 6.084 126.126 119.914 0.213 0.000 2.455 42 V HA 0.189 4.309 4.120 0.001 0.000 0.273 42 V C -1.969 174.225 176.094 0.167 0.000 1.045 42 V CA -1.671 60.745 62.300 0.192 0.000 0.976 42 V CB 0.816 32.739 31.823 0.168 0.000 0.993 42 V HN 0.572 nan 8.190 nan 0.000 0.475 43 P HA 0.200 nan 4.420 nan 0.000 0.271 43 P C 0.389 177.546 177.300 -0.239 0.000 1.220 43 P CA 0.064 62.908 63.100 -0.425 0.000 0.768 43 P CB 0.597 32.126 31.700 -0.285 0.000 0.848 44 L N 1.972 123.047 121.223 -0.246 0.000 2.640 44 L HA 0.249 4.589 4.340 0.001 0.000 0.230 44 L C 1.657 178.490 176.870 -0.062 0.000 1.123 44 L CA 0.377 55.179 54.840 -0.065 0.000 0.900 44 L CB -0.522 41.581 42.059 0.073 0.000 1.146 44 L HN 0.674 nan 8.230 nan 0.000 0.484 45 G N 1.538 110.265 108.800 -0.121 0.000 2.187 45 G HA2 -0.265 3.695 3.960 0.001 0.000 0.261 45 G HA3 -0.265 3.695 3.960 0.001 0.000 0.261 45 G C 0.209 175.184 174.900 0.124 0.000 1.000 45 G CA 0.556 45.627 45.100 -0.047 0.000 0.718 45 G HN 0.333 nan 8.290 nan 0.000 0.519 46 V N -3.777 116.179 119.914 0.070 0.000 2.823 46 V HA 1.006 5.127 4.120 0.001 0.000 0.312 46 V C -0.062 175.793 176.094 -0.398 0.000 1.072 46 V CA -0.576 61.596 62.300 -0.214 0.000 0.937 46 V CB 2.059 33.574 31.823 -0.513 0.000 1.013 46 V HN 1.816 nan 8.190 nan 0.000 0.430 47 A N 5.108 127.562 122.820 -0.610 0.000 2.393 47 A HA 0.974 5.294 4.320 0.001 0.000 0.306 47 A C -0.749 176.519 177.584 -0.526 0.000 1.050 47 A CA -0.731 50.916 52.037 -0.650 0.000 0.724 47 A CB 1.833 20.227 19.000 -1.010 0.000 1.248 47 A HN 1.004 nan 8.150 nan 0.000 0.424 48 M N 0.987 120.407 119.600 -0.299 0.000 2.593 48 M HA 0.436 4.917 4.480 0.001 0.000 0.290 48 M C -0.665 175.611 176.300 -0.039 0.000 1.244 48 M CA -0.308 54.870 55.300 -0.202 0.000 0.857 48 M CB 2.710 35.165 32.600 -0.242 0.000 1.738 48 M HN 0.811 nan 8.290 nan 0.000 0.461 49 E N 2.683 122.852 120.200 -0.052 0.000 2.149 49 E HA 0.492 4.843 4.350 0.001 0.000 0.255 49 E C -1.540 175.070 176.600 0.017 0.000 0.888 49 E CA -0.353 56.041 56.400 -0.011 0.000 0.742 49 E CB 0.939 30.616 29.700 -0.039 0.000 1.164 49 E HN 0.578 nan 8.360 nan 0.000 0.422 50 L N 4.569 125.835 121.223 0.072 0.000 2.466 50 L HA 0.368 4.709 4.340 0.001 0.000 0.257 50 L C -1.892 175.005 176.870 0.045 0.000 1.189 50 L CA -2.021 52.866 54.840 0.079 0.000 0.813 50 L CB 0.071 42.221 42.059 0.151 0.000 1.118 50 L HN 0.484 nan 8.230 nan 0.000 0.471 51 P HA -0.010 nan 4.420 nan 0.000 0.269 51 P C -0.704 176.657 177.300 0.102 0.000 1.215 51 P CA -0.271 62.809 63.100 -0.033 0.000 0.780 51 P CB 0.395 31.936 31.700 -0.265 0.000 0.898 52 E N 1.466 121.723 120.200 0.096 0.000 2.452 52 E HA 0.143 4.494 4.350 0.001 0.000 0.261 52 E C 0.986 177.711 176.600 0.208 0.000 0.987 52 E CA 0.769 57.241 56.400 0.120 0.000 0.926 52 E CB -0.454 29.291 29.700 0.076 0.000 0.934 52 E HN 0.754 nan 8.360 nan 0.000 0.452 53 G N 2.875 111.763 108.800 0.146 0.000 2.162 53 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 53 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 53 G C -0.550 174.365 174.900 0.025 0.000 0.976 53 G CA 0.597 45.748 45.100 0.086 0.000 0.655 53 G HN 0.497 nan 8.290 nan 0.000 0.533 54 Y N 0.504 120.812 120.300 0.013 0.000 2.621 54 Y HA 0.656 5.207 4.550 0.001 0.000 0.334 54 Y C 0.484 176.396 175.900 0.021 0.000 1.074 54 Y CA -0.595 57.510 58.100 0.008 0.000 1.149 54 Y CB 1.497 39.960 38.460 0.006 0.000 1.302 54 Y HN 0.434 nan 8.280 nan 0.000 0.501 55 E N 0.523 120.824 120.200 0.167 0.000 2.429 55 E HA 0.873 5.224 4.350 0.001 0.000 0.276 55 E C -1.887 174.784 176.600 0.118 0.000 0.953 55 E CA -1.457 55.016 56.400 0.121 0.000 0.787 55 E CB 2.201 31.958 29.700 0.095 0.000 1.307 55 E HN 0.604 nan 8.360 nan 0.000 0.458 56 A N 1.445 124.346 122.820 0.136 0.000 2.340 56 A HA 0.545 4.866 4.320 0.001 0.000 0.331 56 A C -1.261 176.494 177.584 0.285 0.000 1.140 56 A CA -0.605 51.546 52.037 0.190 0.000 0.801 56 A CB 0.736 19.883 19.000 0.245 0.000 1.234 56 A HN 0.679 nan 8.150 nan 0.000 0.469 57 H N 0.325 119.465 119.070 0.116 0.000 2.505 57 H HA 0.529 5.085 4.556 0.001 0.000 0.338 57 H C -1.198 174.321 175.328 0.319 0.000 1.057 57 H CA -0.864 55.271 56.048 0.144 0.000 1.202 57 H CB 1.971 31.821 29.762 0.147 0.000 1.466 57 H HN 0.385 nan 8.280 nan 0.000 0.499 58 V N 4.920 125.082 119.914 0.414 0.000 2.448 58 V HA 0.328 4.449 4.120 0.001 0.000 0.295 58 V C -0.096 176.259 176.094 0.435 0.000 1.025 58 V CA -0.693 61.895 62.300 0.480 0.000 0.859 58 V CB 1.488 33.511 31.823 0.334 0.000 0.988 58 V HN 0.567 nan 8.190 nan 0.000 0.431 59 V N 3.354 123.565 119.914 0.494 0.000 3.130 59 V HA 0.813 4.934 4.120 0.001 0.000 0.310 59 V C -2.810 173.492 176.094 0.346 0.000 1.158 59 V CA -2.503 60.001 62.300 0.340 0.000 1.029 59 V CB 2.514 34.450 31.823 0.188 0.000 1.057 59 V HN 0.630 nan 8.190 nan 0.000 0.436 60 P HA 0.366 nan 4.420 nan 0.000 0.276 60 P C -0.738 176.645 177.300 0.138 0.000 1.252 60 P CA -0.436 62.829 63.100 0.275 0.000 0.802 60 P CB 0.839 32.753 31.700 0.356 0.000 1.035 61 R N 0.215 120.773 120.500 0.098 0.000 2.641 61 R HA 0.110 4.451 4.340 0.001 0.000 0.269 61 R C 1.866 178.204 176.300 0.064 0.000 1.074 61 R CA 0.026 56.163 56.100 0.063 0.000 1.133 61 R CB 0.016 30.358 30.300 0.071 0.000 1.029 61 R HN 0.540 nan 8.270 nan 0.000 0.488 62 S N -0.114 115.602 115.700 0.026 0.000 2.440 62 S HA -0.175 4.296 4.470 0.001 0.000 0.238 62 S C 1.551 176.188 174.600 0.061 0.000 1.010 62 S CA 1.437 59.656 58.200 0.032 0.000 0.972 62 S CB -0.159 63.041 63.200 -0.001 0.000 0.774 62 S HN 0.702 nan 8.310 nan 0.000 0.501 63 S N -0.335 115.399 115.700 0.058 0.000 2.577 63 S HA 0.181 4.651 4.470 0.001 0.000 0.219 63 S C 1.298 175.932 174.600 0.058 0.000 0.962 63 S CA 0.179 58.406 58.200 0.045 0.000 0.921 63 S CB -0.473 62.731 63.200 0.007 0.000 0.789 63 S HN 0.424 nan 8.310 nan 0.000 0.497 64 T N 1.366 116.003 114.554 0.138 0.000 2.746 64 T HA -0.084 4.267 4.350 0.001 0.000 0.267 64 T C 1.252 176.076 174.700 0.208 0.000 1.039 64 T CA 1.651 63.892 62.100 0.235 0.000 1.142 64 T CB -0.511 68.486 68.868 0.214 0.000 0.866 64 T HN 0.647 nan 8.240 nan 0.000 0.444 65 Y N 2.111 122.480 120.300 0.116 0.000 2.163 65 Y HA -0.062 4.489 4.550 0.001 0.000 0.288 65 Y C 2.553 178.470 175.900 0.028 0.000 1.136 65 Y CA 1.552 59.713 58.100 0.102 0.000 1.147 65 Y CB -0.122 38.392 38.460 0.090 0.000 0.987 65 Y HN -0.108 nan 8.280 nan 0.000 0.509 66 K N 0.807 121.207 120.400 -0.000 0.000 2.103 66 K HA -0.222 4.098 4.320 0.001 0.000 0.207 66 K C 1.384 177.816 176.600 -0.280 0.000 1.048 66 K CA 2.118 58.342 56.287 -0.105 0.000 0.930 66 K CB -0.501 32.001 32.500 0.003 0.000 0.716 66 K HN 0.599 nan 8.250 nan 0.000 0.444 67 N N -1.311 117.161 118.700 -0.381 0.000 2.290 67 N HA -0.046 4.695 4.740 0.001 0.000 0.179 67 N C 0.864 175.763 175.510 -1.019 0.000 1.016 67 N CA 0.954 53.536 53.050 -0.780 0.000 0.871 67 N CB 0.087 37.880 38.487 -1.155 0.000 0.987 67 N HN 0.100 nan 8.380 nan 0.000 0.431 68 F N -1.231 118.641 119.950 -0.129 0.000 2.746 68 F HA 0.387 4.915 4.527 0.001 0.000 0.320 68 F C 1.373 177.079 175.800 -0.157 0.000 1.097 68 F CA -0.257 57.674 58.000 -0.114 0.000 1.195 68 F CB 0.543 39.503 39.000 -0.067 0.000 1.056 68 F HN -0.103 nan 8.300 nan 0.000 0.562 69 G N 1.836 110.493 108.800 -0.237 0.000 2.198 69 G HA2 -0.184 3.777 3.960 0.001 0.000 0.260 69 G HA3 -0.184 3.777 3.960 0.001 0.000 0.260 69 G C -0.024 174.870 174.900 -0.010 0.000 1.025 69 G CA 0.375 45.234 45.100 -0.402 0.000 0.769 69 G HN 0.567 nan 8.290 nan 0.000 0.507 70 V N -1.956 118.066 119.914 0.179 0.000 2.919 70 V HA 0.927 5.048 4.120 0.001 0.000 0.316 70 V C 0.451 176.823 176.094 0.462 0.000 1.077 70 V CA -1.149 61.354 62.300 0.339 0.000 0.977 70 V CB 2.166 34.199 31.823 0.351 0.000 1.039 70 V HN 0.950 nan 8.190 nan 0.000 0.441 71 I N -0.573 120.262 120.570 0.442 0.000 2.892 71 I HA 0.616 4.786 4.170 0.001 0.000 0.306 71 I C -0.453 175.835 176.117 0.286 0.000 1.078 71 I CA -0.902 60.620 61.300 0.370 0.000 1.032 71 I CB 2.158 40.318 38.000 0.266 0.000 1.229 71 I HN 0.819 nan 8.210 nan 0.000 0.435 72 Q N 2.492 122.400 119.800 0.180 0.000 2.361 72 Q HA 0.189 4.529 4.340 0.001 0.000 0.250 72 Q C 0.877 176.854 176.000 -0.038 0.000 1.023 72 Q CA -0.089 55.644 55.803 -0.118 0.000 0.915 72 Q CB 1.251 29.933 28.738 -0.094 0.000 1.238 72 Q HN 0.945 nan 8.270 nan 0.000 0.451 73 T N 0.981 115.531 114.554 -0.007 0.000 2.737 73 T HA -0.222 4.128 4.350 0.001 0.000 0.269 73 T C 1.079 175.740 174.700 -0.064 0.000 1.040 73 T CA 1.728 63.820 62.100 -0.015 0.000 1.142 73 T CB -0.250 68.615 68.868 -0.006 0.000 0.861 73 T HN 0.736 nan 8.240 nan 0.000 0.456 74 N N 0.844 119.503 118.700 -0.068 0.000 2.370 74 N HA 0.164 4.905 4.740 0.001 0.000 0.198 74 N C 0.809 176.288 175.510 -0.051 0.000 1.156 74 N CA 0.579 53.587 53.050 -0.070 0.000 0.839 74 N CB -0.027 38.415 38.487 -0.074 0.000 0.989 74 N HN 0.432 nan 8.380 nan 0.000 0.468 75 S N -0.612 115.069 115.700 -0.031 0.000 3.953 75 S HA -0.311 4.160 4.470 0.001 0.000 0.305 75 S C 0.061 174.676 174.600 0.025 0.000 1.776 75 S CA 1.708 59.907 58.200 -0.002 0.000 4.019 75 S CB -0.994 62.196 63.200 -0.017 0.000 0.665 75 S HN 0.692 nan 8.310 nan 0.000 0.461 76 M N 1.359 120.961 119.600 0.002 0.000 2.204 76 M HA 0.556 5.037 4.480 0.001 0.000 0.293 76 M C -0.134 176.152 176.300 -0.023 0.000 0.994 76 M CA -0.141 55.174 55.300 0.025 0.000 0.925 76 M CB 1.725 34.324 32.600 -0.002 0.000 1.577 76 M HN 0.472 nan 8.290 nan 0.000 0.439 77 G N 3.201 112.008 108.800 0.012 0.000 2.444 77 G HA2 0.556 4.517 3.960 0.001 0.000 0.268 77 G HA3 0.556 4.517 3.960 0.001 0.000 0.268 77 G C -1.204 173.645 174.900 -0.085 0.000 1.203 77 G CA -0.417 44.649 45.100 -0.056 0.000 0.835 77 G HN 0.569 nan 8.290 nan 0.000 0.543 78 V N 2.705 122.531 119.914 -0.146 0.000 2.487 78 V HA 0.371 4.491 4.120 0.001 0.000 0.298 78 V C -0.724 175.234 176.094 -0.228 0.000 1.028 78 V CA -0.601 61.625 62.300 -0.122 0.000 0.860 78 V CB 1.486 33.245 31.823 -0.106 0.000 0.991 78 V HN 0.567 nan 8.190 nan 0.000 0.427 79 I N 3.982 124.405 120.570 -0.245 0.000 2.382 79 I HA 0.383 4.553 4.170 0.001 0.000 0.285 79 I C -0.046 176.003 176.117 -0.114 0.000 1.007 79 I CA -0.144 60.939 61.300 -0.362 0.000 1.142 79 I CB 1.496 39.069 38.000 -0.711 0.000 1.289 79 I HN 0.625 nan 8.210 nan 0.000 0.453 80 D N 3.447 123.805 120.400 -0.070 0.000 2.329 80 D HA 0.128 4.768 4.640 0.001 0.000 0.246 80 D C 1.340 177.693 176.300 0.089 0.000 1.111 80 D CA -0.174 53.839 54.000 0.021 0.000 0.941 80 D CB 1.115 41.920 40.800 0.009 0.000 1.169 80 D HN 0.666 nan 8.370 nan 0.000 0.441 81 E N 0.216 120.473 120.200 0.095 0.000 2.209 81 E HA -0.251 4.100 4.350 0.001 0.000 0.196 81 E C 1.404 178.064 176.600 0.099 0.000 0.993 81 E CA 1.335 57.799 56.400 0.107 0.000 0.819 81 E CB -0.316 29.444 29.700 0.099 0.000 0.745 81 E HN 0.351 nan 8.360 nan 0.000 0.477 82 S N -0.127 115.629 115.700 0.093 0.000 2.481 82 S HA -0.166 4.305 4.470 0.001 0.000 0.231 82 S C 0.859 175.536 174.600 0.127 0.000 0.996 82 S CA 0.029 58.282 58.200 0.087 0.000 0.942 82 S CB -0.440 62.802 63.200 0.070 0.000 0.768 82 S HN 0.417 nan 8.310 nan 0.000 0.520 83 Y N 4.001 124.304 120.300 0.004 0.000 2.724 83 Y HA 0.345 4.896 4.550 0.001 0.000 0.354 83 Y C 0.950 176.868 175.900 0.030 0.000 1.270 83 Y CA -1.044 57.058 58.100 0.004 0.000 1.902 83 Y CB -0.534 37.908 38.460 -0.030 0.000 1.981 83 Y HN 0.418 nan 8.280 nan 0.000 0.428 84 K N 0.757 121.109 120.400 -0.081 0.000 2.536 84 K HA 0.396 4.717 4.320 0.001 0.000 0.203 84 K C 0.723 177.217 176.600 -0.177 0.000 1.063 84 K CA -0.233 55.988 56.287 -0.109 0.000 1.063 84 K CB 0.329 32.807 32.500 -0.035 0.000 0.843 84 K HN 0.465 nan 8.250 nan 0.000 0.521 85 G N 1.129 109.783 108.800 -0.243 0.000 2.594 85 G HA2 -0.085 3.876 3.960 0.001 0.000 0.243 85 G HA3 -0.085 3.876 3.960 0.001 0.000 0.243 85 G C -0.175 174.579 174.900 -0.244 0.000 1.229 85 G CA -0.182 44.796 45.100 -0.202 0.000 0.843 85 G HN 0.242 nan 8.290 nan 0.000 0.578 86 D N -0.486 119.814 120.400 -0.166 0.000 2.310 86 D HA -0.125 4.515 4.640 0.001 0.000 0.212 86 D C 1.696 177.885 176.300 -0.186 0.000 0.965 86 D CA 1.293 55.195 54.000 -0.164 0.000 0.879 86 D CB 0.204 40.964 40.800 -0.067 0.000 0.921 86 D HN 0.417 nan 8.370 nan 0.000 0.510 87 N N -0.825 117.788 118.700 -0.145 0.000 2.204 87 N HA -0.007 4.733 4.740 0.001 0.000 0.219 87 N C -0.645 174.820 175.510 -0.074 0.000 1.151 87 N CA -0.111 52.941 53.050 0.003 0.000 0.867 87 N CB 0.115 38.661 38.487 0.099 0.000 1.043 87 N HN -0.094 nan 8.380 nan 0.000 0.516 88 D N 1.256 121.421 120.400 -0.391 0.000 2.713 88 D HA 0.149 4.790 4.640 0.001 0.000 0.229 88 D C -0.658 175.466 176.300 -0.293 0.000 1.136 88 D CA -0.120 53.526 54.000 -0.590 0.000 1.010 88 D CB -0.652 39.384 40.800 -1.274 0.000 1.084 88 D HN 0.163 nan 8.370 nan 0.000 0.495 89 F N 0.256 120.334 119.950 0.213 0.000 2.418 89 F HA 0.233 4.760 4.527 0.000 0.000 0.341 89 F C 0.852 177.010 175.800 0.597 0.000 1.120 89 F CA -0.739 57.438 58.000 0.296 0.000 1.232 89 F CB 0.654 39.727 39.000 0.122 0.000 1.175 89 F HN 0.072 nan 8.300 nan 0.000 0.569 90 W N 2.926 124.359 121.300 0.223 0.000 2.251 90 W HA 0.464 5.125 4.660 0.001 0.000 0.329 90 W C -0.886 175.620 176.519 -0.023 0.000 1.234 90 W CA -0.939 56.527 57.345 0.203 0.000 1.228 90 W CB 0.002 29.504 29.460 0.070 0.000 1.135 90 W HN 0.130 nan 8.180 nan 0.000 0.576 91 F N 1.667 121.816 119.950 0.332 0.000 2.588 91 F HA 0.356 4.883 4.527 0.001 0.000 0.310 91 F C -0.858 175.081 175.800 0.232 0.000 1.082 91 F CA -1.567 56.576 58.000 0.240 0.000 0.929 91 F CB 1.387 40.478 39.000 0.151 0.000 1.254 91 F HN 0.051 nan 8.300 nan 0.000 0.455 92 F N 6.026 126.120 119.950 0.240 0.000 2.361 92 F HA 0.527 5.054 4.527 0.001 0.000 0.364 92 F C -2.346 173.540 175.800 0.143 0.000 1.120 92 F CA -2.756 55.346 58.000 0.170 0.000 1.102 92 F CB 1.174 40.245 39.000 0.118 0.000 1.183 92 F HN 0.105 nan 8.300 nan 0.000 0.476 93 P HA 0.154 nan 4.420 nan 0.000 0.271 93 P C -1.139 176.012 177.300 -0.249 0.000 1.380 93 P CA 0.147 63.166 63.100 -0.136 0.000 0.992 93 P CB 0.659 32.415 31.700 0.093 0.000 1.230 94 A N 4.583 127.320 122.820 -0.138 0.000 2.304 94 A HA 0.481 4.802 4.320 0.001 0.000 0.323 94 A C -1.348 176.397 177.584 0.268 0.000 1.195 94 A CA -0.693 51.413 52.037 0.114 0.000 0.826 94 A CB 0.711 19.911 19.000 0.333 0.000 1.184 94 A HN 0.524 nan 8.150 nan 0.000 0.496 95 Y N 2.464 122.916 120.300 0.253 0.000 2.328 95 Y HA 0.547 5.098 4.550 0.001 0.000 0.336 95 Y C 0.221 176.244 175.900 0.205 0.000 0.960 95 Y CA -0.631 57.629 58.100 0.266 0.000 1.134 95 Y CB 1.251 39.847 38.460 0.228 0.000 1.166 95 Y HN 0.858 nan 8.280 nan 0.000 0.464 96 A N 6.145 128.842 122.820 -0.205 0.000 2.354 96 A HA 0.358 4.679 4.320 0.001 0.000 0.281 96 A C -0.122 177.417 177.584 -0.075 0.000 1.174 96 A CA -0.385 51.606 52.037 -0.077 0.000 0.828 96 A CB 0.356 19.301 19.000 -0.092 0.000 1.099 96 A HN 0.855 nan 8.150 nan 0.000 0.516 97 L N 1.934 123.243 121.223 0.143 0.000 2.592 97 L HA 0.217 4.557 4.340 0.001 0.000 0.227 97 L C 1.188 178.129 176.870 0.118 0.000 1.127 97 L CA 1.113 56.082 54.840 0.215 0.000 0.884 97 L CB -1.167 41.115 42.059 0.371 0.000 1.065 97 L HN 0.914 nan 8.230 nan 0.000 0.457 98 R N -3.064 117.466 120.500 0.049 0.000 2.690 98 R HA 0.276 4.617 4.340 0.001 0.000 0.269 98 R C -1.347 174.952 176.300 -0.002 0.000 1.037 98 R CA -0.887 55.226 56.100 0.021 0.000 0.877 98 R CB 0.529 30.836 30.300 0.012 0.000 1.255 98 R HN -0.260 nan 8.270 nan 0.000 0.467 99 D N 1.284 121.683 120.400 -0.003 0.000 2.533 99 D HA 0.150 4.791 4.640 0.001 0.000 0.236 99 D C -0.488 175.813 176.300 0.001 0.000 1.137 99 D CA 1.242 55.240 54.000 -0.005 0.000 0.867 99 D CB 1.203 42.002 40.800 -0.002 0.000 1.170 99 D HN 0.503 nan 8.370 nan 0.000 0.474 100 T N -0.343 114.217 114.554 0.011 0.000 2.932 100 T HA 0.625 4.975 4.350 0.001 0.000 0.318 100 T C -1.308 173.420 174.700 0.046 0.000 1.265 100 T CA -0.787 61.336 62.100 0.038 0.000 1.036 100 T CB 1.022 69.931 68.868 0.067 0.000 1.209 100 T HN 0.392 nan 8.240 nan 0.000 0.484 101 K N 3.702 124.145 120.400 0.072 0.000 2.358 101 K HA 0.792 5.113 4.320 0.001 0.000 0.260 101 K C -0.636 176.024 176.600 0.100 0.000 0.956 101 K CA -0.634 55.688 56.287 0.059 0.000 0.834 101 K CB 0.801 33.327 32.500 0.043 0.000 1.102 101 K HN 0.732 nan 8.250 nan 0.000 0.431 102 I N 2.520 123.098 120.570 0.014 0.000 2.339 102 I HA 0.257 4.428 4.170 0.001 0.000 0.290 102 I C 0.085 176.161 176.117 -0.068 0.000 0.994 102 I CA -1.134 60.110 61.300 -0.094 0.000 1.191 102 I CB 1.970 39.807 38.000 -0.271 0.000 1.343 102 I HN 0.449 nan 8.210 nan 0.000 0.458 103 K N 4.698 125.081 120.400 -0.029 0.000 2.144 103 K HA 0.249 4.569 4.320 0.001 0.000 0.270 103 K C -0.108 176.461 176.600 -0.052 0.000 1.005 103 K CA -0.949 55.329 56.287 -0.016 0.000 0.932 103 K CB 1.362 33.880 32.500 0.030 0.000 1.021 103 K HN 0.586 nan 8.250 nan 0.000 0.462 104 K N 0.370 120.745 120.400 -0.042 0.000 2.484 104 K HA 0.093 4.413 4.320 0.001 0.000 0.280 104 K C 1.094 177.670 176.600 -0.040 0.000 1.013 104 K CA 1.452 57.710 56.287 -0.048 0.000 1.029 104 K CB -0.327 32.150 32.500 -0.038 0.000 0.902 104 K HN 0.854 nan 8.250 nan 0.000 0.481 105 G N 3.072 111.843 108.800 -0.048 0.000 2.213 105 G HA2 -0.207 3.754 3.960 0.001 0.000 0.236 105 G HA3 -0.207 3.754 3.960 0.001 0.000 0.236 105 G C -0.392 174.492 174.900 -0.026 0.000 0.991 105 G CA 0.092 45.173 45.100 -0.031 0.000 0.629 105 G HN 0.731 nan 8.290 nan 0.000 0.517 106 D N 1.304 121.674 120.400 -0.051 0.000 2.425 106 D HA 0.304 4.945 4.640 0.001 0.000 0.247 106 D C 1.021 177.272 176.300 -0.081 0.000 1.147 106 D CA 0.102 54.079 54.000 -0.039 0.000 0.879 106 D CB 0.452 41.168 40.800 -0.141 0.000 1.179 106 D HN 0.355 nan 8.370 nan 0.000 0.456 107 R N 2.788 123.297 120.500 0.015 0.000 2.316 107 R HA 0.228 4.568 4.340 0.001 0.000 0.314 107 R C 1.078 177.360 176.300 -0.030 0.000 1.069 107 R CA -0.039 56.066 56.100 0.009 0.000 0.959 107 R CB 0.710 31.049 30.300 0.065 0.000 0.987 107 R HN 0.546 nan 8.270 nan 0.000 0.446 108 I N -1.596 118.877 120.570 -0.162 0.000 4.471 108 I HA 0.199 4.370 4.170 0.001 0.000 0.326 108 I C 0.452 176.376 176.117 -0.321 0.000 1.300 108 I CA -0.351 60.753 61.300 -0.328 0.000 1.237 108 I CB 0.693 38.284 38.000 -0.681 0.000 1.195 108 I HN 0.523 nan 8.210 nan 0.000 0.427 109 C N 0.826 120.045 119.300 -0.135 0.000 3.340 109 C HA 0.848 5.309 4.460 0.001 0.000 0.333 109 C C -1.083 174.044 174.990 0.228 0.000 1.464 109 C CA -0.501 58.558 59.018 0.068 0.000 1.337 109 C CB 1.352 29.209 27.740 0.194 0.000 1.740 109 C HN 0.638 nan 8.230 nan 0.000 0.450 110 Q N 0.687 120.710 119.800 0.372 0.000 2.511 110 Q HA 0.876 5.217 4.340 0.001 0.000 0.289 110 Q C -1.230 175.232 176.000 0.770 0.000 1.021 110 Q CA -0.538 55.559 55.803 0.491 0.000 0.785 110 Q CB 2.380 31.354 28.738 0.395 0.000 1.472 110 Q HN 1.373 nan 8.270 nan 0.000 0.411 111 F N -1.255 119.004 119.950 0.515 0.000 2.685 111 F HA 0.859 5.386 4.527 0.001 0.000 0.315 111 F C -1.650 174.052 175.800 -0.164 0.000 1.126 111 F CA -0.986 57.205 58.000 0.317 0.000 0.950 111 F CB 1.745 40.968 39.000 0.373 0.000 1.360 111 F HN 0.913 nan 8.300 nan 0.000 0.469 112 R N 1.886 122.014 120.500 -0.619 0.000 2.734 112 R HA 0.794 5.134 4.340 0.001 0.000 0.271 112 R C -1.699 174.421 176.300 -0.300 0.000 1.021 112 R CA -0.990 54.602 56.100 -0.847 0.000 0.893 112 R CB 1.985 31.379 30.300 -1.510 0.000 1.244 112 R HN 1.012 nan 8.270 nan 0.000 0.464 113 I N -1.126 119.325 120.570 -0.198 0.000 2.822 113 I HA 0.713 4.883 4.170 0.001 0.000 0.312 113 I C -0.561 175.518 176.117 -0.063 0.000 1.011 113 I CA -1.292 59.999 61.300 -0.015 0.000 1.105 113 I CB 2.101 40.176 38.000 0.124 0.000 1.291 113 I HN 0.719 nan 8.210 nan 0.000 0.474 114 M N 2.572 122.181 119.600 0.015 0.000 2.534 114 M HA 0.445 4.926 4.480 0.001 0.000 0.280 114 M C -0.802 175.328 176.300 -0.284 0.000 1.217 114 M CA -0.548 54.695 55.300 -0.094 0.000 0.893 114 M CB 2.038 34.458 32.600 -0.300 0.000 1.730 114 M HN 0.886 nan 8.290 nan 0.000 0.483 115 K N 3.071 123.122 120.400 -0.581 0.000 2.382 115 K HA 0.322 4.642 4.320 0.001 0.000 0.275 115 K C -0.547 175.825 176.600 -0.380 0.000 1.009 115 K CA 0.178 55.937 56.287 -0.880 0.000 0.970 115 K CB -0.092 32.024 32.500 -0.641 0.000 0.934 115 K HN 0.715 nan 8.250 nan 0.000 0.479 116 K N 1.121 121.343 120.400 -0.297 0.000 2.276 116 K HA 0.211 4.532 4.320 0.001 0.000 0.259 116 K C 1.050 177.591 176.600 -0.099 0.000 1.001 116 K CA -0.103 56.110 56.287 -0.123 0.000 0.927 116 K CB 0.528 32.984 32.500 -0.074 0.000 0.969 116 K HN 0.860 nan 8.250 nan 0.000 0.490 117 M N 0.637 120.209 119.600 -0.047 0.000 2.250 117 M HA 0.197 4.678 4.480 0.001 0.000 0.325 117 M C -2.148 174.130 176.300 -0.038 0.000 1.084 117 M CA -1.083 54.196 55.300 -0.035 0.000 1.161 117 M CB -0.246 32.346 32.600 -0.014 0.000 1.481 117 M HN 0.208 nan 8.290 nan 0.000 0.449 118 P HA 0.230 nan 4.420 nan 0.000 0.270 118 P C -1.056 176.232 177.300 -0.019 0.000 1.223 118 P CA -0.271 62.813 63.100 -0.027 0.000 0.785 118 P CB 0.390 32.078 31.700 -0.021 0.000 0.923 119 A N 1.559 124.370 122.820 -0.016 0.000 2.488 119 A HA 0.443 4.764 4.320 0.001 0.000 0.249 119 A C 0.292 177.870 177.584 -0.010 0.000 1.083 119 A CA -0.082 51.948 52.037 -0.011 0.000 0.768 119 A CB -0.550 18.445 19.000 -0.009 0.000 1.017 119 A HN 0.447 nan 8.150 nan 0.000 0.496 120 V N -0.374 119.534 119.914 -0.009 0.000 3.046 120 V HA 0.796 4.917 4.120 0.001 0.000 0.316 120 V C -0.938 175.152 176.094 -0.007 0.000 1.104 120 V CA -1.055 61.240 62.300 -0.008 0.000 1.006 120 V CB 2.251 34.069 31.823 -0.008 0.000 1.058 120 V HN 0.669 nan 8.190 nan 0.000 0.440 121 D N 1.925 122.322 120.400 -0.006 0.000 2.481 121 D HA 0.541 5.181 4.640 0.001 0.000 0.246 121 D C -1.061 175.236 176.300 -0.006 0.000 1.109 121 D CA -0.062 53.935 54.000 -0.006 0.000 0.845 121 D CB 1.784 42.581 40.800 -0.005 0.000 1.160 121 D HN 0.481 nan 8.370 nan 0.000 0.534 122 L N 4.097 125.316 121.223 -0.006 0.000 2.328 122 L HA 0.366 4.706 4.340 0.001 0.000 0.280 122 L C 0.166 177.032 176.870 -0.006 0.000 1.111 122 L CA -0.100 54.736 54.840 -0.007 0.000 0.909 122 L CB 0.056 42.111 42.059 -0.008 0.000 1.277 122 L HN 0.301 nan 8.230 nan 0.000 0.433 123 I N 2.077 122.644 120.570 -0.005 0.000 2.342 123 I HA 0.167 4.338 4.170 0.001 0.000 0.291 123 I C 0.793 176.907 176.117 -0.005 0.000 1.010 123 I CA -0.467 60.830 61.300 -0.005 0.000 1.308 123 I CB 1.156 39.154 38.000 -0.004 0.000 1.400 123 I HN 0.541 nan 8.210 nan 0.000 0.488 124 E N 6.431 126.628 120.200 -0.005 0.000 2.344 124 E HA 0.346 4.696 4.350 0.001 0.000 0.270 124 E C -1.023 175.574 176.600 -0.005 0.000 1.021 124 E CA -0.461 55.936 56.400 -0.005 0.000 0.887 124 E CB 1.071 30.768 29.700 -0.005 0.000 0.997 124 E HN 0.467 nan 8.360 nan 0.000 0.429 125 V N 1.360 121.271 119.914 -0.005 0.000 2.962 125 V HA 0.337 4.458 4.120 0.001 0.000 0.313 125 V C 0.098 176.190 176.094 -0.005 0.000 1.099 125 V CA -0.759 61.538 62.300 -0.004 0.000 0.971 125 V CB 2.008 33.828 31.823 -0.004 0.000 1.028 125 V HN 0.695 nan 8.190 nan 0.000 0.430 126 D N 1.212 121.610 120.400 -0.004 0.000 2.213 126 D HA 0.162 4.802 4.640 0.001 0.000 0.205 126 D C 1.078 177.376 176.300 -0.004 0.000 0.961 126 D CA 1.676 55.673 54.000 -0.004 0.000 0.853 126 D CB 0.328 41.126 40.800 -0.004 0.000 0.967 126 D HN 0.877 nan 8.370 nan 0.000 0.496 127 R N 0.305 120.803 120.500 -0.004 0.000 2.686 127 R HA 0.605 4.945 4.340 0.001 0.000 0.286 127 R C -1.054 175.244 176.300 -0.004 0.000 0.969 127 R CA -0.608 55.489 56.100 -0.004 0.000 0.898 127 R CB 1.048 31.346 30.300 -0.004 0.000 1.183 127 R HN -0.008 nan 8.270 nan 0.000 0.456 128 L N 0.000 121.221 121.223 -0.004 0.000 2.949 128 L HA 0.000 4.341 4.340 0.001 0.000 0.249 128 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 128 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502