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 1ibl_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.582 112.971 114.554 -0.001 0.000 2.882 6 T HA 0.331 4.681 4.350 0.000 0.000 0.287 6 T C 1.339 176.038 174.700 -0.001 0.000 1.014 6 T CA -0.726 61.373 62.100 -0.001 0.000 1.049 6 T CB 0.448 69.315 68.868 -0.001 0.000 1.001 6 T HN 0.257 nan 8.240 nan 0.000 0.525 7 I N 1.580 122.149 120.570 -0.001 0.000 2.151 7 I HA -0.168 4.002 4.170 0.000 0.000 0.243 7 I C 2.510 178.627 176.117 -0.001 0.000 1.080 7 I CA 1.644 62.944 61.300 -0.001 0.000 1.339 7 I CB -1.735 36.264 38.000 -0.001 0.000 1.039 7 I HN 0.792 nan 8.210 nan 0.000 0.409 8 N N 0.765 119.465 118.700 -0.001 0.000 2.104 8 N HA -0.229 4.511 4.740 0.000 0.000 0.190 8 N C 1.870 177.379 175.510 -0.001 0.000 1.024 8 N CA 1.476 54.526 53.050 -0.001 0.000 0.853 8 N CB -0.030 38.457 38.487 -0.001 0.000 1.008 8 N HN 0.395 nan 8.380 nan 0.000 0.424 9 Q N -0.343 119.457 119.800 -0.001 0.000 2.084 9 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 9 Q C 2.128 178.128 176.000 -0.001 0.000 0.978 9 Q CA 1.149 56.952 55.803 -0.001 0.000 0.844 9 Q CB -0.156 28.582 28.738 -0.001 0.000 0.898 9 Q HN 0.433 nan 8.270 nan 0.000 0.426 10 L N -0.108 121.114 121.223 -0.001 0.000 2.083 10 L HA -0.183 4.157 4.340 0.000 0.000 0.209 10 L C 2.310 179.179 176.870 -0.001 0.000 1.083 10 L CA 0.697 55.536 54.840 -0.001 0.000 0.752 10 L CB -0.368 41.691 42.059 -0.001 0.000 0.899 10 L HN 0.081 nan 8.230 nan 0.000 0.433 11 V N -0.389 119.525 119.914 -0.001 0.000 2.427 11 V HA -0.239 3.881 4.120 0.000 0.000 0.248 11 V C 2.590 178.684 176.094 -0.001 0.000 1.051 11 V CA 1.638 63.938 62.300 -0.001 0.000 1.048 11 V CB -0.605 31.218 31.823 -0.001 0.000 0.666 11 V HN 0.411 nan 8.190 nan 0.000 0.456 12 R N 0.059 120.559 120.500 -0.001 0.000 2.073 12 R HA -0.042 4.298 4.340 0.000 0.000 0.229 12 R C 2.151 178.451 176.300 -0.000 0.000 1.120 12 R CA 1.166 57.265 56.100 -0.000 0.000 0.967 12 R CB -0.122 30.178 30.300 -0.000 0.000 0.862 12 R HN 0.478 nan 8.270 nan 0.000 0.436 13 K N -0.915 119.484 120.400 -0.000 0.000 2.436 13 K HA 0.176 4.496 4.320 0.000 0.000 0.198 13 K C 0.654 177.253 176.600 -0.001 0.000 1.174 13 K CA 0.482 56.769 56.287 -0.000 0.000 0.951 13 K CB 1.123 33.623 32.500 -0.000 0.000 1.040 13 K HN 0.243 nan 8.250 nan 0.000 0.536 14 G N 2.461 111.261 108.800 -0.001 0.000 2.888 14 G HA2 -0.239 3.721 3.960 0.000 0.000 0.441 14 G HA3 -0.239 3.721 3.960 0.000 0.000 0.441 14 G C -0.886 174.014 174.900 -0.001 0.000 1.461 14 G CA -0.670 44.430 45.100 -0.001 0.000 0.897 14 G HN 0.071 nan 8.290 nan 0.000 0.547 15 R N 0.369 120.869 120.500 -0.001 0.000 2.500 15 R HA 0.405 4.745 4.340 0.000 0.000 0.277 15 R C 0.448 176.747 176.300 -0.002 0.000 1.026 15 R CA -0.600 55.499 56.100 -0.002 0.000 1.058 15 R CB 1.171 31.469 30.300 -0.002 0.000 1.078 15 R HN 0.772 nan 8.270 nan 0.000 0.509 16 E N 2.703 122.902 120.200 -0.002 0.000 2.130 16 E HA 0.102 4.452 4.350 0.000 0.000 0.284 16 E C -0.591 176.007 176.600 -0.002 0.000 1.018 16 E CA -0.420 55.979 56.400 -0.001 0.000 0.817 16 E CB 0.692 30.392 29.700 -0.001 0.000 1.078 16 E HN 0.197 nan 8.360 nan 0.000 0.396 17 K N 1.970 122.369 120.400 -0.002 0.000 2.319 17 K HA 0.120 4.440 4.320 0.000 0.000 0.265 17 K C -0.338 176.260 176.600 -0.003 0.000 1.000 17 K CA -0.422 55.864 56.287 -0.003 0.000 0.943 17 K CB 0.983 33.482 32.500 -0.002 0.000 0.950 17 K HN 0.309 nan 8.250 nan 0.000 0.485 18 V N 3.160 123.071 119.914 -0.004 0.000 2.530 18 V HA 0.134 4.254 4.120 0.000 0.000 0.282 18 V C 0.398 176.490 176.094 -0.004 0.000 1.048 18 V CA -0.335 61.962 62.300 -0.004 0.000 0.997 18 V CB 0.641 32.461 31.823 -0.006 0.000 0.987 18 V HN 0.615 nan 8.190 nan 0.000 0.477 19 R N 4.037 124.535 120.500 -0.003 0.000 2.229 19 R HA 0.399 4.739 4.340 0.000 0.000 0.332 19 R C -0.444 175.854 176.300 -0.004 0.000 0.989 19 R CA -0.631 55.468 56.100 -0.003 0.000 0.842 19 R CB 1.327 31.627 30.300 -0.000 0.000 1.119 19 R HN 0.614 nan 8.270 nan 0.000 0.456 20 K N 2.995 123.392 120.400 -0.006 0.000 2.322 20 K HA 0.133 4.453 4.320 0.000 0.000 0.283 20 K C -0.209 176.387 176.600 -0.007 0.000 1.042 20 K CA -0.031 56.251 56.287 -0.009 0.000 0.958 20 K CB 1.070 33.562 32.500 -0.013 0.000 0.984 20 K HN 0.212 nan 8.250 nan 0.000 0.473 21 K N 1.744 122.140 120.400 -0.008 0.000 2.234 21 K HA 0.094 4.415 4.320 0.000 0.000 0.277 21 K C -0.089 176.505 176.600 -0.010 0.000 1.038 21 K CA -0.299 55.986 56.287 -0.004 0.000 0.888 21 K CB 1.620 34.119 32.500 -0.002 0.000 1.091 21 K HN 0.460 nan 8.250 nan 0.000 0.467 22 S N 2.399 118.095 115.700 -0.007 0.000 2.562 22 S HA 0.045 4.515 4.470 0.000 0.000 0.281 22 S C 0.345 174.932 174.600 -0.021 0.000 1.333 22 S CA -0.158 58.033 58.200 -0.016 0.000 1.052 22 S CB 0.373 63.568 63.200 -0.008 0.000 0.884 22 S HN 0.545 nan 8.310 nan 0.000 0.506 23 K N 3.003 123.375 120.400 -0.047 0.000 2.576 23 K HA 0.328 4.648 4.320 0.000 0.000 0.209 23 K C -0.821 175.703 176.600 -0.126 0.000 1.049 23 K CA -0.173 56.069 56.287 -0.074 0.000 1.140 23 K CB 0.629 33.074 32.500 -0.091 0.000 0.871 23 K HN 0.331 nan 8.250 nan 0.000 0.479 24 V N 2.127 122.002 119.914 -0.065 0.000 3.138 24 V HA 0.125 4.245 4.120 0.000 0.000 0.307 24 V C -2.739 173.428 176.094 0.122 0.000 0.985 24 V CA -0.950 61.328 62.300 -0.037 0.000 1.291 24 V CB 1.561 33.334 31.823 -0.083 0.000 0.933 24 V HN 0.049 nan 8.190 nan 0.000 0.504 25 P HA 0.168 nan 4.420 nan 0.000 0.232 25 P C 1.074 178.259 177.300 -0.191 0.000 1.738 25 P CA 0.260 63.344 63.100 -0.027 0.000 0.948 25 P CB 0.329 31.995 31.700 -0.057 0.000 1.943 26 A N 1.363 124.194 122.820 0.018 0.000 2.248 26 A HA 0.045 4.365 4.320 0.000 0.000 0.210 26 A C 0.795 178.284 177.584 -0.159 0.000 1.174 26 A CA 0.128 52.113 52.037 -0.087 0.000 0.750 26 A CB -1.061 17.990 19.000 0.085 0.000 0.780 26 A HN 0.423 nan 8.150 nan 0.000 0.478 27 L N -2.249 118.870 121.223 -0.173 0.000 0.606 27 L HA -0.304 4.036 4.340 0.000 0.000 0.356 27 L C 0.772 177.614 176.870 -0.047 0.000 1.005 27 L CA 1.642 56.411 54.840 -0.118 0.000 1.222 27 L CB -0.881 41.094 42.059 -0.139 0.000 0.015 27 L HN 0.770 nan 8.230 nan 0.000 0.100 28 K N 1.891 122.282 120.400 -0.016 0.000 3.426 28 K HA -0.235 4.085 4.320 0.000 0.000 0.315 28 K C 1.277 177.868 176.600 -0.015 0.000 1.293 28 K CA 1.854 58.139 56.287 -0.004 0.000 0.955 28 K CB -1.693 30.810 32.500 0.006 0.000 1.238 28 K HN 2.504 nan 8.250 nan 0.000 0.441 29 G N -0.612 108.174 108.800 -0.025 0.000 2.485 29 G HA2 -0.421 3.539 3.960 0.000 0.000 0.255 29 G HA3 -0.421 3.539 3.960 0.000 0.000 0.255 29 G C 0.530 175.397 174.900 -0.054 0.000 0.992 29 G CA 1.330 46.409 45.100 -0.036 0.000 0.643 29 G HN 1.489 nan 8.290 nan 0.000 0.565 30 A N 1.074 123.871 122.820 -0.038 0.000 2.627 30 A HA 0.257 4.577 4.320 0.000 0.000 0.227 30 A C 0.129 177.643 177.584 -0.116 0.000 1.068 30 A CA 1.111 53.126 52.037 -0.038 0.000 0.825 30 A CB 0.027 19.034 19.000 0.011 0.000 0.938 30 A HN 0.338 nan 8.150 nan 0.000 0.488 31 P HA -0.038 nan 4.420 nan 0.000 0.217 31 P C -0.068 176.663 177.300 -0.947 0.000 1.148 31 P CA 1.485 64.238 63.100 -0.579 0.000 0.828 31 P CB -0.039 31.359 31.700 -0.503 0.000 0.783 32 F N -3.724 116.231 119.950 0.008 0.000 2.741 32 F HA 0.606 5.133 4.527 0.000 0.000 0.313 32 F C 0.073 175.878 175.800 0.009 0.000 1.153 32 F CA -1.214 56.794 58.000 0.013 0.000 0.931 32 F CB 1.277 40.279 39.000 0.003 0.000 1.335 32 F HN -0.528 nan 8.300 nan 0.000 0.460 33 R N 0.869 121.508 120.500 0.231 0.000 2.698 33 R HA 0.650 4.990 4.340 0.000 0.000 0.275 33 R C -1.456 174.919 176.300 0.124 0.000 1.001 33 R CA -0.872 55.300 56.100 0.121 0.000 0.896 33 R CB 2.134 32.446 30.300 0.021 0.000 1.218 33 R HN 0.824 nan 8.270 nan 0.000 0.462 34 R N 1.629 122.203 120.500 0.124 0.000 2.720 34 R HA 0.878 5.218 4.340 0.000 0.000 0.272 34 R C -0.739 175.614 176.300 0.087 0.000 0.991 34 R CA -0.520 55.673 56.100 0.156 0.000 1.010 34 R CB 1.950 32.405 30.300 0.257 0.000 1.141 34 R HN 0.667 nan 8.270 nan 0.000 0.494 35 G N 0.380 109.230 108.800 0.084 0.000 2.634 35 G HA2 0.478 4.438 3.960 0.000 0.000 0.309 35 G HA3 0.478 4.438 3.960 0.000 0.000 0.309 35 G C -1.732 173.191 174.900 0.038 0.000 1.299 35 G CA -0.644 44.483 45.100 0.044 0.000 0.798 35 G HN 0.455 nan 8.290 nan 0.000 0.490 36 V N -0.529 119.401 119.914 0.028 0.000 2.735 36 V HA 0.428 4.548 4.120 0.000 0.000 0.310 36 V C 0.060 176.164 176.094 0.016 0.000 1.061 36 V CA -0.774 61.543 62.300 0.028 0.000 0.913 36 V CB 1.547 33.391 31.823 0.035 0.000 1.005 36 V HN 0.995 nan 8.190 nan 0.000 0.428 37 C N 2.595 121.900 119.300 0.009 0.000 2.644 37 C HA 0.381 4.841 4.460 0.000 0.000 0.417 37 C C 1.766 176.719 174.990 -0.062 0.000 1.304 37 C CA -0.019 58.988 59.018 -0.018 0.000 2.035 37 C CB 0.228 27.960 27.740 -0.014 0.000 2.673 37 C HN 1.045 nan 8.230 nan 0.000 0.602 38 T N 0.657 115.175 114.554 -0.059 0.000 2.999 38 T HA 0.198 4.548 4.350 0.000 0.000 0.247 38 T C 0.322 174.972 174.700 -0.084 0.000 1.012 38 T CA 0.450 62.501 62.100 -0.082 0.000 1.048 38 T CB 0.243 69.088 68.868 -0.039 0.000 1.020 38 T HN 0.549 nan 8.240 nan 0.000 0.478 39 V N 0.485 120.368 119.914 -0.051 0.000 3.206 39 V HA 0.595 4.715 4.120 0.000 0.000 0.305 39 V C -1.147 174.936 176.094 -0.019 0.000 1.257 39 V CA -0.846 61.433 62.300 -0.035 0.000 1.057 39 V CB 2.702 34.514 31.823 -0.018 0.000 1.075 39 V HN -0.072 nan 8.190 nan 0.000 0.443 40 V N 1.751 121.664 119.914 -0.002 0.000 2.703 40 V HA 0.317 4.437 4.120 0.000 0.000 0.290 40 V C 0.260 176.373 176.094 0.032 0.000 1.035 40 V CA -0.269 62.044 62.300 0.022 0.000 1.185 40 V CB 0.710 32.575 31.823 0.069 0.000 1.178 40 V HN 0.831 nan 8.190 nan 0.000 0.562 41 R N 0.385 120.895 120.500 0.016 0.000 2.747 41 R HA 0.464 4.804 4.340 0.000 0.000 0.278 41 R C 0.309 176.625 176.300 0.027 0.000 1.153 41 R CA 0.261 56.374 56.100 0.021 0.000 1.206 41 R CB 0.991 31.302 30.300 0.017 0.000 1.161 41 R HN 0.481 nan 8.270 nan 0.000 0.589 42 T N -0.246 114.326 114.554 0.029 0.000 2.940 42 T HA 0.618 4.968 4.350 0.000 0.000 0.288 42 T C -1.492 173.230 174.700 0.036 0.000 1.045 42 T CA -0.639 61.481 62.100 0.034 0.000 1.018 42 T CB 1.283 70.170 68.868 0.032 0.000 1.151 42 T HN 0.227 nan 8.240 nan 0.000 0.529 43 V N 2.046 121.987 119.914 0.046 0.000 3.023 43 V HA 0.466 4.587 4.120 0.000 0.000 0.294 43 V C -0.095 176.028 176.094 0.049 0.000 1.324 43 V CA -0.950 61.378 62.300 0.047 0.000 0.979 43 V CB 2.559 34.417 31.823 0.058 0.000 1.093 43 V HN 1.169 nan 8.190 nan 0.000 0.434 44 T N 2.791 117.367 114.554 0.037 0.000 2.910 44 T HA 0.651 5.001 4.350 0.000 0.000 0.293 44 T C -2.460 172.258 174.700 0.030 0.000 1.015 44 T CA -1.454 60.665 62.100 0.032 0.000 1.094 44 T CB 1.502 70.384 68.868 0.023 0.000 0.968 44 T HN 0.416 nan 8.240 nan 0.000 0.521 45 P HA 0.332 nan 4.420 nan 0.000 0.275 45 P C -0.049 177.258 177.300 0.011 0.000 1.266 45 P CA -0.776 62.335 63.100 0.018 0.000 0.793 45 P CB 0.627 32.337 31.700 0.018 0.000 1.074 46 K N -0.310 120.093 120.400 0.005 0.000 2.066 46 K HA 0.369 4.689 4.320 0.000 0.000 0.261 46 K C 1.283 177.884 176.600 0.002 0.000 0.992 46 K CA -0.607 55.682 56.287 0.003 0.000 1.309 46 K CB -0.409 32.091 32.500 -0.000 0.000 2.459 46 K HN 0.054 nan 8.250 nan 0.000 0.942 47 K N 0.121 120.521 120.400 -0.000 0.000 2.205 47 K HA -0.265 4.055 4.320 0.000 0.000 0.201 47 K C -1.092 175.508 176.600 0.001 0.000 0.703 47 K CA 2.801 59.087 56.287 -0.001 0.000 1.108 47 K CB -1.273 31.225 32.500 -0.004 0.000 0.798 47 K HN 0.761 nan 8.250 nan 0.000 0.728 48 P HA 0.238 nan 4.420 nan 0.000 0.326 48 P C -1.124 176.179 177.300 0.004 0.000 1.387 48 P CA -0.046 63.055 63.100 0.002 0.000 1.274 48 P CB 0.419 32.120 31.700 0.001 0.000 1.635 49 N N -0.196 118.507 118.700 0.005 0.000 2.476 49 N HA 0.444 5.184 4.740 0.000 0.000 0.275 49 N C -0.713 174.804 175.510 0.012 0.000 1.190 49 N CA -0.311 52.743 53.050 0.008 0.000 0.977 49 N CB 0.905 39.396 38.487 0.007 0.000 1.200 49 N HN -0.163 nan 8.380 nan 0.000 0.515 50 S N -0.030 115.679 115.700 0.015 0.000 2.548 50 S HA 0.831 5.301 4.470 0.000 0.000 0.276 50 S C -1.400 173.214 174.600 0.023 0.000 1.129 50 S CA -0.192 58.019 58.200 0.017 0.000 0.931 50 S CB 1.107 64.316 63.200 0.014 0.000 1.068 50 S HN 0.809 nan 8.310 nan 0.000 0.480 51 A N 3.240 126.076 122.820 0.027 0.000 2.396 51 A HA 0.459 4.779 4.320 0.000 0.000 0.291 51 A C -2.385 175.223 177.584 0.039 0.000 1.021 51 A CA -0.742 51.315 52.037 0.034 0.000 0.563 51 A CB 0.043 19.068 19.000 0.042 0.000 1.507 51 A HN 0.797 nan 8.150 nan 0.000 0.646 52 L N 0.855 122.106 121.223 0.046 0.000 2.462 52 L HA 0.434 4.774 4.340 0.000 0.000 0.255 52 L C 0.134 177.044 176.870 0.066 0.000 1.076 52 L CA -0.425 54.444 54.840 0.048 0.000 0.920 52 L CB 1.181 43.262 42.059 0.036 0.000 1.214 52 L HN 0.700 nan 8.230 nan 0.000 0.472 53 R N 1.340 121.896 120.500 0.093 0.000 2.543 53 R HA 0.222 4.562 4.340 0.000 0.000 0.277 53 R C -0.301 176.042 176.300 0.072 0.000 1.074 53 R CA -0.225 55.964 56.100 0.147 0.000 1.076 53 R CB 0.701 31.161 30.300 0.266 0.000 0.993 53 R HN 0.166 nan 8.270 nan 0.000 0.459 54 K N 1.369 121.736 120.400 -0.055 0.000 2.205 54 K HA 0.412 4.732 4.320 0.000 0.000 0.279 54 K C -0.875 175.569 176.600 -0.260 0.000 1.027 54 K CA -0.247 55.944 56.287 -0.160 0.000 0.932 54 K CB 1.543 33.904 32.500 -0.232 0.000 1.032 54 K HN 0.188 nan 8.250 nan 0.000 0.466 55 V N 0.750 120.579 119.914 -0.141 0.000 3.147 55 V HA 0.809 4.929 4.120 0.000 0.000 0.306 55 V C -1.468 174.578 176.094 -0.080 0.000 1.209 55 V CA -0.947 61.302 62.300 -0.085 0.000 1.023 55 V CB 2.353 34.194 31.823 0.031 0.000 1.059 55 V HN 0.803 nan 8.190 nan 0.000 0.435 56 A N 2.991 125.779 122.820 -0.053 0.000 2.393 56 A HA 0.829 5.149 4.320 0.000 0.000 0.306 56 A C -0.990 176.593 177.584 -0.002 0.000 1.050 56 A CA -0.743 51.273 52.037 -0.036 0.000 0.724 56 A CB 1.682 20.648 19.000 -0.056 0.000 1.248 56 A HN 0.533 nan 8.150 nan 0.000 0.424 57 K N 2.120 122.519 120.400 -0.001 0.000 2.263 57 K HA 0.432 4.752 4.320 0.000 0.000 0.282 57 K C -0.778 175.823 176.600 0.001 0.000 1.089 57 K CA -0.094 56.197 56.287 0.008 0.000 0.907 57 K CB 1.085 33.588 32.500 0.005 0.000 1.148 57 K HN 0.438 nan 8.250 nan 0.000 0.470 58 V N 3.250 123.167 119.914 0.006 0.000 2.435 58 V HA 0.372 4.492 4.120 0.000 0.000 0.290 58 V C 0.499 176.598 176.094 0.009 0.000 1.030 58 V CA -1.000 61.302 62.300 0.004 0.000 0.881 58 V CB 1.774 33.597 31.823 0.001 0.000 0.983 58 V HN 0.571 nan 8.190 nan 0.000 0.445 59 R N 4.655 125.164 120.500 0.015 0.000 2.287 59 R HA 0.370 4.710 4.340 0.000 0.000 0.327 59 R C -0.657 175.664 176.300 0.034 0.000 1.109 59 R CA -0.654 55.462 56.100 0.027 0.000 1.013 59 R CB 0.228 30.541 30.300 0.020 0.000 1.126 59 R HN 0.539 nan 8.270 nan 0.000 0.503 60 L N 2.924 124.176 121.223 0.048 0.000 2.473 60 L HA 0.020 4.360 4.340 0.000 0.000 0.268 60 L C 1.999 178.905 176.870 0.060 0.000 1.215 60 L CA 0.700 55.568 54.840 0.046 0.000 0.823 60 L CB 0.842 42.919 42.059 0.030 0.000 1.099 60 L HN 0.736 nan 8.230 nan 0.000 0.483 61 T N -3.352 111.231 114.554 0.049 0.000 3.035 61 T HA -0.073 4.277 4.350 0.000 0.000 0.268 61 T C 1.124 175.863 174.700 0.065 0.000 1.109 61 T CA 0.731 62.859 62.100 0.048 0.000 1.119 61 T CB -0.249 68.645 68.868 0.043 0.000 0.900 61 T HN 0.590 nan 8.240 nan 0.000 0.503 62 S N 0.906 116.658 115.700 0.087 0.000 2.767 62 S HA 0.475 4.945 4.470 0.000 0.000 0.253 62 S C 1.407 176.161 174.600 0.257 0.000 1.082 62 S CA -0.226 58.055 58.200 0.135 0.000 1.148 62 S CB -0.974 62.271 63.200 0.074 0.000 0.808 62 S HN 1.019 nan 8.310 nan 0.000 0.466 63 G N 0.684 109.573 108.800 0.149 0.000 2.395 63 G HA2 -0.281 3.679 3.960 0.000 0.000 0.300 63 G HA3 -0.281 3.679 3.960 0.000 0.000 0.300 63 G C -0.367 174.575 174.900 0.070 0.000 0.998 63 G CA 0.343 45.494 45.100 0.086 0.000 1.046 63 G HN 0.614 nan 8.290 nan 0.000 0.513 64 Y N -1.211 119.073 120.300 -0.026 0.000 2.602 64 Y HA 0.608 5.158 4.550 0.000 0.000 0.342 64 Y C 0.012 175.887 175.900 -0.041 0.000 1.029 64 Y CA -1.242 56.836 58.100 -0.037 0.000 1.080 64 Y CB 2.094 40.514 38.460 -0.066 0.000 1.284 64 Y HN 0.143 nan 8.280 nan 0.000 0.485 65 E N 1.344 121.622 120.200 0.130 0.000 2.731 65 E HA 0.450 4.800 4.350 0.000 0.000 0.248 65 E C -1.377 175.269 176.600 0.076 0.000 1.084 65 E CA -0.476 55.962 56.400 0.063 0.000 0.776 65 E CB 1.306 31.018 29.700 0.020 0.000 1.404 65 E HN 0.421 nan 8.360 nan 0.000 0.395 66 V N -0.921 119.019 119.914 0.043 0.000 2.960 66 V HA 0.733 4.853 4.120 0.000 0.000 0.315 66 V C -0.043 176.071 176.094 0.033 0.000 1.087 66 V CA -0.795 61.523 62.300 0.031 0.000 0.982 66 V CB 2.244 34.011 31.823 -0.093 0.000 1.039 66 V HN 0.368 nan 8.190 nan 0.000 0.437 67 T N 3.499 118.106 114.554 0.088 0.000 2.723 67 T HA 0.713 5.063 4.350 0.000 0.000 0.297 67 T C 0.138 174.921 174.700 0.139 0.000 0.925 67 T CA 0.412 62.568 62.100 0.093 0.000 1.030 67 T CB 0.604 69.531 68.868 0.097 0.000 0.905 67 T HN 1.355 nan 8.240 nan 0.000 0.502 68 A N 3.567 126.447 122.820 0.099 0.000 2.340 68 A HA 0.695 5.015 4.320 0.000 0.000 0.331 68 A C -0.841 176.795 177.584 0.087 0.000 1.140 68 A CA -0.800 51.316 52.037 0.132 0.000 0.801 68 A CB 0.791 19.854 19.000 0.105 0.000 1.234 68 A HN 0.768 nan 8.150 nan 0.000 0.469 69 Y N 1.118 121.357 120.300 -0.100 0.000 2.298 69 Y HA 0.589 5.139 4.550 0.000 0.000 0.329 69 Y C -0.105 175.691 175.900 -0.172 0.000 1.293 69 Y CA -0.413 57.567 58.100 -0.200 0.000 1.388 69 Y CB 0.727 38.927 38.460 -0.434 0.000 1.309 69 Y HN 0.490 nan 8.280 nan 0.000 0.544 70 I N 6.519 126.508 120.570 -0.969 0.000 2.495 70 I HA 0.273 4.443 4.170 0.000 0.000 0.277 70 I C -2.466 173.258 176.117 -0.654 0.000 1.045 70 I CA -2.053 58.866 61.300 -0.636 0.000 1.135 70 I CB 1.320 38.917 38.000 -0.671 0.000 1.241 70 I HN 0.413 nan 8.210 nan 0.000 0.469 71 P HA 0.371 nan 4.420 nan 0.000 0.274 71 P C 0.216 177.685 177.300 0.282 0.000 1.231 71 P CA 0.538 63.810 63.100 0.287 0.000 0.790 71 P CB 1.510 33.502 31.700 0.485 0.000 0.951 72 G N 1.537 110.512 108.800 0.292 0.000 2.661 72 G HA2 -0.151 3.809 3.960 0.000 0.000 0.685 72 G HA3 -0.151 3.809 3.960 0.000 0.000 0.685 72 G C 0.460 175.336 174.900 -0.040 0.000 1.298 72 G CA -0.402 44.675 45.100 -0.038 0.000 0.855 72 G HN 0.421 nan 8.290 nan 0.000 0.560 73 E N 0.116 120.256 120.200 -0.099 0.000 1.984 73 E HA 0.105 4.455 4.350 0.000 0.000 0.203 73 E C 1.634 178.236 176.600 0.003 0.000 0.998 73 E CA 1.759 58.131 56.400 -0.047 0.000 0.865 73 E CB -0.702 28.959 29.700 -0.066 0.000 0.806 73 E HN 1.199 nan 8.360 nan 0.000 0.504 74 G N -0.149 108.657 108.800 0.010 0.000 2.537 74 G HA2 0.486 4.446 3.960 0.000 0.000 0.308 74 G HA3 0.486 4.446 3.960 0.000 0.000 0.308 74 G C -0.462 174.493 174.900 0.091 0.000 1.237 74 G CA -0.410 44.712 45.100 0.037 0.000 0.968 74 G HN 0.320 nan 8.290 nan 0.000 0.481 75 H N -1.430 117.620 119.070 -0.033 0.000 3.779 75 H HA 0.523 5.079 4.556 0.000 0.000 0.320 75 H C -0.667 174.653 175.328 -0.013 0.000 1.666 75 H CA -0.421 55.614 56.048 -0.022 0.000 1.439 75 H CB 1.298 31.041 29.762 -0.032 0.000 1.281 75 H HN 0.548 nan 8.280 nan 0.000 0.809 76 N N 0.292 119.052 118.700 0.100 0.000 2.570 76 N HA 0.131 4.871 4.740 0.000 0.000 0.261 76 N C -1.421 174.161 175.510 0.121 0.000 1.540 76 N CA -0.169 52.888 53.050 0.013 0.000 0.959 76 N CB -0.263 38.237 38.487 0.023 0.000 1.449 76 N HN 0.388 nan 8.380 nan 0.000 0.519 77 L N 0.752 122.162 121.223 0.310 0.000 2.309 77 L HA 0.518 4.858 4.340 0.000 0.000 0.282 77 L C 0.124 177.078 176.870 0.140 0.000 1.036 77 L CA -0.448 54.526 54.840 0.223 0.000 0.806 77 L CB 1.701 43.881 42.059 0.201 0.000 1.220 77 L HN 0.112 nan 8.230 nan 0.000 0.429 78 Q N 0.994 120.840 119.800 0.075 0.000 2.587 78 Q HA 0.266 4.606 4.340 0.000 0.000 0.293 78 Q C 0.109 176.099 176.000 -0.017 0.000 1.083 78 Q CA -0.907 54.917 55.803 0.035 0.000 0.792 78 Q CB 1.955 30.717 28.738 0.040 0.000 1.484 78 Q HN 0.489 nan 8.270 nan 0.000 0.446 79 E N 0.219 120.366 120.200 -0.088 0.000 2.352 79 E HA -0.226 4.124 4.350 0.000 0.000 0.203 79 E C 0.436 176.736 176.600 -0.500 0.000 1.024 79 E CA 1.146 57.377 56.400 -0.282 0.000 0.842 79 E CB 0.028 29.511 29.700 -0.362 0.000 0.753 79 E HN 0.364 nan 8.360 nan 0.000 0.508 80 H N -1.367 117.711 119.070 0.014 0.000 2.885 80 H HA 0.226 4.782 4.556 0.000 0.000 0.254 80 H C -0.228 175.105 175.328 0.008 0.000 1.185 80 H CA -0.169 55.883 56.048 0.007 0.000 1.029 80 H CB 0.726 30.489 29.762 0.001 0.000 1.743 80 H HN -0.119 nan 8.280 nan 0.000 0.632 81 S N 1.681 117.431 115.700 0.084 0.000 2.488 81 S HA 0.098 4.568 4.470 0.000 0.000 0.278 81 S C 0.724 175.361 174.600 0.062 0.000 1.259 81 S CA -0.171 58.072 58.200 0.073 0.000 1.061 81 S CB 1.429 64.672 63.200 0.071 0.000 0.910 81 S HN 0.045 nan 8.310 nan 0.000 0.491 82 V N 5.353 125.295 119.914 0.047 0.000 2.614 82 V HA 0.450 4.570 4.120 0.000 0.000 0.291 82 V C 0.185 176.358 176.094 0.132 0.000 1.049 82 V CA 0.180 62.490 62.300 0.018 0.000 1.038 82 V CB 1.471 33.220 31.823 -0.123 0.000 0.980 82 V HN 0.649 nan 8.190 nan 0.000 0.481 83 V N 6.821 126.856 119.914 0.203 0.000 3.147 83 V HA 0.643 4.763 4.120 0.000 0.000 0.306 83 V C -1.543 174.752 176.094 0.336 0.000 1.209 83 V CA -0.893 61.581 62.300 0.291 0.000 1.023 83 V CB 2.342 34.241 31.823 0.126 0.000 1.059 83 V HN 0.739 nan 8.190 nan 0.000 0.435 84 L N 4.961 126.267 121.223 0.138 0.000 2.282 84 L HA 0.633 4.973 4.340 0.000 0.000 0.288 84 L C -0.449 176.443 176.870 0.036 0.000 1.033 84 L CA 0.180 55.025 54.840 0.008 0.000 0.807 84 L CB 1.105 42.936 42.059 -0.379 0.000 1.209 84 L HN 0.660 nan 8.230 nan 0.000 0.423 85 I N 5.449 126.086 120.570 0.112 0.000 2.440 85 I HA 0.359 4.529 4.170 0.000 0.000 0.294 85 I C 1.007 177.315 176.117 0.319 0.000 0.995 85 I CA -0.211 61.189 61.300 0.166 0.000 1.306 85 I CB 1.330 39.380 38.000 0.084 0.000 1.407 85 I HN 0.809 nan 8.210 nan 0.000 0.501 86 R N 4.384 125.094 120.500 0.350 0.000 2.435 86 R HA 0.355 4.695 4.340 0.000 0.000 0.221 86 R C 0.398 176.821 176.300 0.205 0.000 0.885 86 R CA 0.435 56.770 56.100 0.391 0.000 1.018 86 R CB 0.611 31.160 30.300 0.414 0.000 1.259 86 R HN 0.740 nan 8.270 nan 0.000 0.597 87 G N -0.201 108.781 108.800 0.303 0.000 3.295 87 G HA2 0.257 4.217 3.960 0.000 0.000 0.686 87 G HA3 0.257 4.217 3.960 0.000 0.000 0.686 87 G C -0.121 174.786 174.900 0.012 0.000 0.958 87 G CA -0.400 44.804 45.100 0.173 0.000 0.787 87 G HN 0.846 nan 8.290 nan 0.000 0.523 88 G N 2.141 110.934 108.800 -0.011 0.000 1.959 88 G HA2 0.574 4.534 3.960 0.000 0.000 0.289 88 G HA3 0.574 4.534 3.960 0.000 0.000 0.289 88 G C -0.159 174.808 174.900 0.111 0.000 1.705 88 G CA -0.371 44.695 45.100 -0.056 0.000 0.913 88 G HN 0.728 nan 8.290 nan 0.000 0.686 89 R N -0.173 120.309 120.500 -0.031 0.000 2.747 89 R HA 0.558 4.898 4.340 0.000 0.000 0.278 89 R C -0.291 176.019 176.300 0.017 0.000 1.153 89 R CA -0.419 55.660 56.100 -0.036 0.000 1.206 89 R CB 0.930 31.174 30.300 -0.094 0.000 1.161 89 R HN 0.276 nan 8.270 nan 0.000 0.589 90 V N 2.008 121.873 119.914 -0.082 0.000 2.385 90 V HA 0.052 4.172 4.120 0.000 0.000 0.277 90 V C 0.779 176.804 176.094 -0.115 0.000 1.012 90 V CA -0.557 61.641 62.300 -0.169 0.000 0.832 90 V CB 1.160 32.763 31.823 -0.367 0.000 1.028 90 V HN 0.720 nan 8.190 nan 0.000 0.436 91 K N 2.784 123.134 120.400 -0.083 0.000 2.242 91 K HA -0.231 4.089 4.320 0.000 0.000 0.206 91 K C 1.197 177.765 176.600 -0.053 0.000 1.045 91 K CA 2.253 58.505 56.287 -0.058 0.000 0.930 91 K CB 0.075 32.548 32.500 -0.046 0.000 0.726 91 K HN 0.629 nan 8.250 nan 0.000 0.462 92 D N -0.692 119.668 120.400 -0.067 0.000 2.305 92 D HA 0.071 4.711 4.640 0.000 0.000 0.206 92 D C -0.198 176.081 176.300 -0.035 0.000 0.974 92 D CA 0.593 54.565 54.000 -0.046 0.000 0.871 92 D CB 0.256 41.030 40.800 -0.042 0.000 0.947 92 D HN 0.203 nan 8.370 nan 0.000 0.516 93 L N 1.494 122.687 121.223 -0.050 0.000 2.371 93 L HA 0.416 4.756 4.340 0.000 0.000 0.262 93 L C -2.453 174.407 176.870 -0.016 0.000 1.054 93 L CA -1.931 52.897 54.840 -0.021 0.000 0.924 93 L CB 1.296 43.348 42.059 -0.011 0.000 1.295 93 L HN -0.361 nan 8.230 nan 0.000 0.441 94 P HA 0.107 nan 4.420 nan 0.000 0.265 94 P C 1.006 178.313 177.300 0.011 0.000 1.193 94 P CA 0.629 63.727 63.100 -0.004 0.000 0.765 94 P CB 0.928 32.628 31.700 0.000 0.000 0.823 95 G N 1.102 109.912 108.800 0.016 0.000 2.179 95 G HA2 -0.156 3.804 3.960 0.000 0.000 0.220 95 G HA3 -0.156 3.804 3.960 0.000 0.000 0.220 95 G C -0.236 174.702 174.900 0.064 0.000 0.990 95 G CA -0.190 44.936 45.100 0.043 0.000 0.646 95 G HN 0.506 nan 8.290 nan 0.000 0.517 96 V N 0.449 120.385 119.914 0.036 0.000 2.325 96 V HA 0.541 4.661 4.120 0.000 0.000 0.280 96 V C 0.861 176.952 176.094 -0.004 0.000 1.016 96 V CA -0.544 61.790 62.300 0.056 0.000 0.818 96 V CB 1.057 32.896 31.823 0.026 0.000 1.019 96 V HN 0.325 nan 8.190 nan 0.000 0.434 97 R N 2.147 122.631 120.500 -0.026 0.000 2.397 97 R HA 0.355 4.695 4.340 0.000 0.000 0.241 97 R C -0.714 175.229 176.300 -0.595 0.000 0.914 97 R CA 0.199 56.081 56.100 -0.363 0.000 1.071 97 R CB 0.509 30.462 30.300 -0.578 0.000 1.116 97 R HN 0.645 nan 8.270 nan 0.000 0.524 98 Y N -1.349 119.001 120.300 0.084 0.000 2.545 98 Y HA 0.447 4.997 4.550 0.000 0.000 0.348 98 Y C -0.024 175.988 175.900 0.188 0.000 1.002 98 Y CA -1.534 56.645 58.100 0.132 0.000 1.039 98 Y CB 1.034 39.541 38.460 0.079 0.000 1.271 98 Y HN -0.137 nan 8.280 nan 0.000 0.467 99 H N 0.699 119.901 119.070 0.219 0.000 2.595 99 H HA 0.606 5.162 4.556 0.000 0.000 0.346 99 H C -0.856 174.570 175.328 0.164 0.000 1.181 99 H CA -0.853 55.313 56.048 0.197 0.000 1.242 99 H CB 1.455 31.306 29.762 0.147 0.000 1.652 99 H HN 0.555 nan 8.280 nan 0.000 0.548 100 I N 1.856 122.558 120.570 0.221 0.000 2.336 100 I HA 0.115 4.285 4.170 0.000 0.000 0.292 100 I C -0.344 175.835 176.117 0.104 0.000 0.991 100 I CA -0.780 60.592 61.300 0.120 0.000 1.227 100 I CB 1.261 39.280 38.000 0.032 0.000 1.366 100 I HN 0.187 nan 8.210 nan 0.000 0.466 101 V N 7.989 127.935 119.914 0.053 0.000 2.421 101 V HA 0.101 4.221 4.120 0.000 0.000 0.271 101 V C 0.761 176.835 176.094 -0.033 0.000 1.031 101 V CA -0.242 62.051 62.300 -0.012 0.000 1.032 101 V CB -0.307 31.436 31.823 -0.133 0.000 1.009 101 V HN 0.631 nan 8.190 nan 0.000 0.477 102 R N 3.855 124.360 120.500 0.009 0.000 2.438 102 R HA 0.448 4.788 4.340 0.000 0.000 0.287 102 R C 1.227 177.524 176.300 -0.004 0.000 1.077 102 R CA 0.513 56.632 56.100 0.031 0.000 1.034 102 R CB 0.651 31.018 30.300 0.113 0.000 0.993 102 R HN 1.040 nan 8.270 nan 0.000 0.459 103 G N 0.829 109.625 108.800 -0.007 0.000 2.144 103 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 103 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 103 G C -0.297 174.549 174.900 -0.089 0.000 0.988 103 G CA -0.265 44.819 45.100 -0.027 0.000 0.659 103 G HN 0.432 nan 8.290 nan 0.000 0.522 104 V N 0.665 120.495 119.914 -0.139 0.000 2.525 104 V HA 0.720 4.840 4.120 0.000 0.000 0.299 104 V C 0.658 176.630 176.094 -0.204 0.000 1.034 104 V CA -0.171 61.942 62.300 -0.313 0.000 0.863 104 V CB 0.585 32.066 31.823 -0.570 0.000 0.999 104 V HN 0.621 nan 8.190 nan 0.000 0.423 105 Y N 1.747 122.032 120.300 -0.025 0.000 2.910 105 Y HA -0.343 4.207 4.550 0.000 0.000 0.465 105 Y C 1.132 177.033 175.900 0.001 0.000 1.208 105 Y CA 0.496 58.589 58.100 -0.012 0.000 2.471 105 Y CB -0.900 37.552 38.460 -0.013 0.000 1.242 105 Y HN 0.592 nan 8.280 nan 0.000 0.634 106 D N 1.253 121.786 120.400 0.223 0.000 2.349 106 D HA 0.256 4.896 4.640 0.000 0.000 0.224 106 D C 0.276 176.637 176.300 0.102 0.000 1.029 106 D CA 1.020 55.094 54.000 0.122 0.000 0.879 106 D CB -0.089 40.769 40.800 0.096 0.000 0.906 106 D HN 0.505 nan 8.370 nan 0.000 0.528 107 A N 0.933 123.812 122.820 0.100 0.000 2.650 107 A HA 0.600 4.920 4.320 0.000 0.000 0.320 107 A C 0.774 178.392 177.584 0.058 0.000 1.466 107 A CA -0.524 51.556 52.037 0.071 0.000 1.099 107 A CB -0.248 18.780 19.000 0.046 0.000 1.136 107 A HN 0.138 nan 8.150 nan 0.000 0.532 108 A N 1.871 124.729 122.820 0.064 0.000 2.521 108 A HA 0.472 4.792 4.320 0.000 0.000 0.237 108 A C 0.926 178.544 177.584 0.056 0.000 1.087 108 A CA 0.489 52.557 52.037 0.052 0.000 0.777 108 A CB 0.063 19.092 19.000 0.047 0.000 1.035 108 A HN 1.508 nan 8.150 nan 0.000 0.510 109 G N -0.296 108.534 108.800 0.050 0.000 2.329 109 G HA2 0.482 4.442 3.960 0.000 0.000 0.309 109 G HA3 0.482 4.442 3.960 0.000 0.000 0.309 109 G C -0.126 174.814 174.900 0.066 0.000 1.110 109 G CA -0.459 44.681 45.100 0.067 0.000 0.923 109 G HN 1.054 nan 8.290 nan 0.000 0.430 110 V N 2.948 122.912 119.914 0.082 0.000 3.102 110 V HA -0.208 3.912 4.120 0.000 0.000 0.285 110 V C 1.187 177.283 176.094 0.004 0.000 1.168 110 V CA 0.913 63.230 62.300 0.027 0.000 1.284 110 V CB -1.017 30.783 31.823 -0.039 0.000 0.783 110 V HN 0.703 nan 8.190 nan 0.000 0.425 111 K N 4.224 124.622 120.400 -0.003 0.000 2.276 111 K HA 0.141 4.461 4.320 0.000 0.000 0.259 111 K C 0.919 177.507 176.600 -0.020 0.000 1.001 111 K CA -0.078 56.206 56.287 -0.006 0.000 0.927 111 K CB 0.159 32.655 32.500 -0.006 0.000 0.969 111 K HN 0.748 nan 8.250 nan 0.000 0.490 112 D N -0.219 120.173 120.400 -0.013 0.000 2.758 112 D HA -0.188 4.452 4.640 0.000 0.000 0.191 112 D C -0.205 176.083 176.300 -0.021 0.000 1.036 112 D CA 1.152 55.142 54.000 -0.017 0.000 1.030 112 D CB -0.364 40.422 40.800 -0.023 0.000 1.109 112 D HN 0.400 nan 8.370 nan 0.000 0.430 113 R N 0.511 120.995 120.500 -0.027 0.000 2.638 113 R HA 0.079 4.419 4.340 0.000 0.000 0.268 113 R C 1.412 177.713 176.300 0.001 0.000 1.006 113 R CA 0.827 56.910 56.100 -0.028 0.000 1.088 113 R CB 0.442 30.731 30.300 -0.019 0.000 0.950 113 R HN 0.334 nan 8.270 nan 0.000 0.419 114 K N 1.506 121.909 120.400 0.005 0.000 2.567 114 K HA 0.135 4.455 4.320 0.000 0.000 0.218 114 K C 0.872 177.488 176.600 0.027 0.000 1.440 114 K CA -0.253 56.043 56.287 0.015 0.000 0.995 114 K CB 0.775 33.279 32.500 0.007 0.000 1.186 114 K HN 0.310 nan 8.250 nan 0.000 0.593 115 K N 0.972 121.393 120.400 0.035 0.000 2.530 115 K HA 0.191 4.511 4.320 0.000 0.000 0.218 115 K C 1.144 177.791 176.600 0.078 0.000 1.064 115 K CA 0.370 56.686 56.287 0.048 0.000 1.084 115 K CB -0.345 32.182 32.500 0.044 0.000 1.392 115 K HN -0.227 nan 8.250 nan 0.000 0.465 116 S N 2.812 118.586 115.700 0.124 0.000 3.048 116 S HA 0.057 4.527 4.470 0.000 0.000 0.254 116 S C 1.253 175.974 174.600 0.201 0.000 1.084 116 S CA 0.112 58.408 58.200 0.159 0.000 1.195 116 S CB -0.492 62.841 63.200 0.221 0.000 0.870 116 S HN 0.210 nan 8.310 nan 0.000 0.483 117 R N 1.015 121.603 120.500 0.147 0.000 2.153 117 R HA -0.169 4.171 4.340 0.000 0.000 0.252 117 R C 2.486 178.849 176.300 0.105 0.000 1.158 117 R CA 1.561 57.743 56.100 0.137 0.000 0.975 117 R CB -0.779 29.566 30.300 0.076 0.000 0.871 117 R HN 0.399 nan 8.270 nan 0.000 0.450 118 S N 0.612 116.346 115.700 0.057 0.000 2.374 118 S HA -0.131 4.339 4.470 0.000 0.000 0.227 118 S C 0.530 175.120 174.600 -0.017 0.000 1.037 118 S CA 1.290 59.500 58.200 0.016 0.000 1.024 118 S CB 0.052 63.254 63.200 0.002 0.000 0.861 118 S HN 0.252 nan 8.310 nan 0.000 0.456 119 K N -0.647 119.719 120.400 -0.056 0.000 2.087 119 K HA 0.329 4.649 4.320 0.000 0.000 0.255 119 K C -0.279 176.229 176.600 -0.153 0.000 0.988 119 K CA -0.406 55.735 56.287 -0.243 0.000 0.915 119 K CB 0.347 32.569 32.500 -0.462 0.000 1.043 119 K HN 0.368 nan 8.250 nan 0.000 0.457 120 Y N -0.771 119.547 120.300 0.029 0.000 4.729 120 Y HA -0.229 4.321 4.550 0.000 0.000 0.239 120 Y C 0.919 176.826 175.900 0.012 0.000 1.043 120 Y CA 0.246 58.362 58.100 0.027 0.000 2.045 120 Y CB -2.283 36.196 38.460 0.032 0.000 1.599 120 Y HN 1.074 nan 8.280 nan 0.000 0.655 121 G N 2.196 111.050 108.800 0.088 0.000 2.098 121 G HA2 -0.100 3.860 3.960 0.000 0.000 0.252 121 G HA3 -0.100 3.860 3.960 0.000 0.000 0.252 121 G C 0.226 175.162 174.900 0.060 0.000 0.785 121 G CA 1.057 46.186 45.100 0.047 0.000 1.123 121 G HN 1.071 nan 8.290 nan 0.000 0.375 122 T N -0.676 113.920 114.554 0.070 0.000 2.815 122 T HA 0.587 4.937 4.350 0.000 0.000 0.289 122 T C 0.254 174.976 174.700 0.037 0.000 1.000 122 T CA -1.208 60.924 62.100 0.053 0.000 0.958 122 T CB 1.994 70.899 68.868 0.062 0.000 0.944 122 T HN 0.295 nan 8.240 nan 0.000 0.442 123 K N 2.085 122.500 120.400 0.025 0.000 2.518 123 K HA 0.037 4.357 4.320 0.000 0.000 0.276 123 K C 0.426 177.036 176.600 0.018 0.000 0.974 123 K CA -0.327 55.971 56.287 0.018 0.000 0.986 123 K CB 0.426 32.933 32.500 0.013 0.000 0.901 123 K HN 0.707 nan 8.250 nan 0.000 0.497 124 K N 4.399 124.808 120.400 0.015 0.000 2.430 124 K HA 0.019 4.339 4.320 0.000 0.000 0.280 124 K C -2.010 174.597 176.600 0.012 0.000 1.063 124 K CA -0.785 55.511 56.287 0.014 0.000 1.071 124 K CB -0.067 32.440 32.500 0.012 0.000 0.899 124 K HN 0.333 nan 8.250 nan 0.000 0.473 125 P HA 0.141 nan 4.420 nan 0.000 0.276 125 P C -1.340 175.965 177.300 0.007 0.000 1.244 125 P CA -0.592 62.513 63.100 0.009 0.000 0.801 125 P CB 0.717 32.422 31.700 0.009 0.000 1.006 126 K N 0.871 121.275 120.400 0.006 0.000 2.276 126 K HA 0.291 4.611 4.320 0.000 0.000 0.283 126 K C 0.566 177.169 176.600 0.005 0.000 1.044 126 K CA -0.331 55.959 56.287 0.005 0.000 0.944 126 K CB 0.353 32.856 32.500 0.004 0.000 1.012 126 K HN 0.480 nan 8.250 nan 0.000 0.472 127 E N 1.466 121.669 120.200 0.004 0.000 2.235 127 E HA 0.677 5.027 4.350 0.000 0.000 0.265 127 E C -0.592 176.010 176.600 0.003 0.000 0.940 127 E CA -1.411 54.992 56.400 0.004 0.000 0.819 127 E CB 1.473 31.175 29.700 0.005 0.000 1.206 127 E HN 0.521 nan 8.360 nan 0.000 0.409 128 A N 0.000 122.822 122.820 0.003 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.002 0.000 0.836 128 A CB 0.000 19.001 19.000 0.002 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486