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 1sm8_1_C DATA FIRST_RESID 2 DATA SEQUENCE STTLAIVRLD PGLPLPSRAH DGDAGVDLYS AEDVELAPGR RALVRTGVAV DATA SEQUENCE AVPFGMVGLV HPRSGLATRV GLSIVNSPGT IDAGYRGEIK VALINLDPAA DATA SEQUENCE PIVVHRGDRI AQLLVQRVEL VELVEVSSF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 T N 4.388 118.945 114.554 0.004 0.000 2.928 3 T HA 0.469 4.818 4.350 -0.003 0.000 0.305 3 T C 0.311 175.015 174.700 0.007 0.000 1.035 3 T CA 1.032 63.136 62.100 0.006 0.000 1.145 3 T CB 0.894 69.765 68.868 0.004 0.000 0.963 3 T HN 0.698 nan 8.240 nan 0.000 0.545 4 T N 1.037 115.598 114.554 0.010 0.000 2.895 4 T HA 0.642 4.990 4.350 -0.003 0.000 0.283 4 T C -0.693 174.015 174.700 0.014 0.000 1.014 4 T CA -1.062 61.044 62.100 0.011 0.000 1.037 4 T CB 1.223 70.097 68.868 0.011 0.000 1.006 4 T HN 0.328 nan 8.240 nan 0.000 0.468 5 L N 3.016 124.247 121.223 0.013 0.000 2.342 5 L HA 0.748 5.086 4.340 -0.003 0.000 0.276 5 L C 0.170 177.050 176.870 0.016 0.000 0.997 5 L CA -0.651 54.199 54.840 0.016 0.000 0.838 5 L CB 0.687 42.755 42.059 0.015 0.000 1.224 5 L HN 1.052 nan 8.230 nan 0.000 0.416 6 A N 5.853 128.684 122.820 0.017 0.000 2.498 6 A HA 0.500 4.818 4.320 -0.003 0.000 0.239 6 A C -0.330 177.263 177.584 0.015 0.000 1.068 6 A CA 0.170 52.215 52.037 0.013 0.000 0.766 6 A CB 0.014 19.020 19.000 0.011 0.000 1.003 6 A HN 0.890 nan 8.150 nan 0.000 0.497 7 I N 2.122 122.700 120.570 0.012 0.000 2.722 7 I HA 0.480 4.649 4.170 -0.003 0.000 0.292 7 I C -1.523 174.600 176.117 0.010 0.000 1.267 7 I CA -0.626 60.683 61.300 0.015 0.000 1.036 7 I CB 2.086 40.099 38.000 0.023 0.000 1.281 7 I HN 0.374 nan 8.210 nan 0.000 0.423 8 V N 7.365 127.283 119.914 0.007 0.000 2.417 8 V HA 0.478 4.596 4.120 -0.003 0.000 0.291 8 V C 0.277 176.376 176.094 0.007 0.000 1.024 8 V CA -0.626 61.675 62.300 0.002 0.000 0.861 8 V CB 1.628 33.446 31.823 -0.008 0.000 0.985 8 V HN 0.629 nan 8.190 nan 0.000 0.436 9 R N 4.478 124.981 120.500 0.005 0.000 3.268 9 R HA 0.288 4.626 4.340 -0.003 0.000 0.217 9 R C 1.149 177.450 176.300 0.001 0.000 1.568 9 R CA -0.213 55.891 56.100 0.006 0.000 1.322 9 R CB 0.041 30.340 30.300 -0.001 0.000 1.280 9 R HN 0.706 nan 8.270 nan 0.000 0.667 10 L N 0.070 121.295 121.223 0.005 0.000 2.103 10 L HA -0.222 4.116 4.340 -0.003 0.000 0.215 10 L C 1.127 177.997 176.870 0.000 0.000 1.080 10 L CA 1.424 56.264 54.840 0.001 0.000 0.764 10 L CB -0.244 41.819 42.059 0.006 0.000 0.890 10 L HN 0.440 nan 8.230 nan 0.000 0.435 11 D N 0.203 120.605 120.400 0.003 0.000 2.473 11 D HA 0.128 4.767 4.640 -0.003 0.000 0.226 11 D C -1.628 174.664 176.300 -0.014 0.000 1.089 11 D CA -2.198 51.800 54.000 -0.003 0.000 0.883 11 D CB 1.415 42.217 40.800 0.003 0.000 1.029 11 D HN -0.016 nan 8.370 nan 0.000 0.517 12 P HA -0.037 nan 4.420 nan 0.000 0.228 12 P C 1.148 178.424 177.300 -0.038 0.000 1.151 12 P CA 0.386 63.471 63.100 -0.025 0.000 0.770 12 P CB 0.237 31.925 31.700 -0.020 0.000 0.786 13 G N -0.553 108.224 108.800 -0.040 0.000 2.848 13 G HA2 0.141 4.099 3.960 -0.003 0.000 0.208 13 G HA3 0.141 4.099 3.960 -0.003 0.000 0.208 13 G C 0.538 175.386 174.900 -0.087 0.000 1.152 13 G CA -0.007 45.062 45.100 -0.052 0.000 0.789 13 G HN 0.234 nan 8.290 nan 0.000 0.531 14 L N 0.242 121.401 121.223 -0.107 0.000 2.342 14 L HA 0.425 4.763 4.340 -0.003 0.000 0.271 14 L C -2.311 174.409 176.870 -0.250 0.000 1.008 14 L CA -2.360 52.354 54.840 -0.210 0.000 0.818 14 L CB 2.253 44.213 42.059 -0.166 0.000 1.296 14 L HN -0.192 nan 8.230 nan 0.000 0.427 15 P HA 0.068 nan 4.420 nan 0.000 0.270 15 P C -0.733 176.481 177.300 -0.144 0.000 1.223 15 P CA -0.472 62.448 63.100 -0.301 0.000 0.785 15 P CB 0.529 31.985 31.700 -0.407 0.000 0.923 16 L N 4.536 125.748 121.223 -0.019 0.000 2.380 16 L HA 0.325 4.664 4.340 -0.003 0.000 0.273 16 L C -2.169 174.794 176.870 0.156 0.000 1.138 16 L CA -1.674 53.199 54.840 0.055 0.000 0.832 16 L CB -0.286 41.791 42.059 0.031 0.000 1.124 16 L HN 0.308 nan 8.230 nan 0.000 0.454 17 P HA 0.178 nan 4.420 nan 0.000 0.265 17 P C -1.447 175.907 177.300 0.089 0.000 1.193 17 P CA 0.002 63.206 63.100 0.174 0.000 0.765 17 P CB 0.721 32.480 31.700 0.098 0.000 0.823 18 S N 1.832 117.568 115.700 0.059 0.000 2.579 18 S HA 0.497 4.966 4.470 -0.003 0.000 0.272 18 S C -0.788 173.803 174.600 -0.015 0.000 1.141 18 S CA -1.162 57.051 58.200 0.022 0.000 0.843 18 S CB 1.610 64.828 63.200 0.030 0.000 1.122 18 S HN 0.313 nan 8.310 nan 0.000 0.468 19 R N 1.076 121.564 120.500 -0.020 0.000 2.248 19 R HA 0.495 4.834 4.340 -0.003 0.000 0.337 19 R C 1.510 177.765 176.300 -0.075 0.000 1.085 19 R CA 0.298 56.379 56.100 -0.032 0.000 0.934 19 R CB 0.124 30.417 30.300 -0.012 0.000 1.034 19 R HN 0.886 nan 8.270 nan 0.000 0.465 20 A N 4.076 126.818 122.820 -0.129 0.000 1.896 20 A HA -0.211 4.107 4.320 -0.003 0.000 0.220 20 A C 0.116 177.386 177.584 -0.524 0.000 1.206 20 A CA 1.512 53.344 52.037 -0.341 0.000 0.647 20 A CB -0.429 18.339 19.000 -0.386 0.000 0.828 20 A HN 0.843 nan 8.150 nan 0.000 0.455 21 H N -1.404 117.666 119.070 0.000 0.000 2.821 21 H HA 0.432 4.986 4.556 -0.003 0.000 0.373 21 H C -1.195 174.133 175.328 0.000 0.000 1.165 21 H CA -1.110 54.938 56.048 0.001 0.000 1.154 21 H CB 0.834 30.596 29.762 0.000 0.000 1.765 21 H HN 0.206 nan 8.280 nan 0.000 0.549 22 D N 1.006 121.481 120.400 0.126 0.000 2.455 22 D HA 0.211 4.849 4.640 -0.003 0.000 0.241 22 D C 1.304 177.646 176.300 0.069 0.000 1.138 22 D CA 1.668 55.709 54.000 0.068 0.000 0.877 22 D CB 1.186 42.015 40.800 0.048 0.000 1.187 22 D HN 0.942 nan 8.370 nan 0.000 0.451 23 G N 2.625 111.452 108.800 0.045 0.000 2.284 23 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.230 23 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.230 23 G C 0.140 175.063 174.900 0.038 0.000 1.021 23 G CA -0.247 44.873 45.100 0.034 0.000 0.619 23 G HN 0.535 nan 8.290 nan 0.000 0.510 24 D N 1.349 121.787 120.400 0.065 0.000 2.531 24 D HA 0.472 5.111 4.640 -0.003 0.000 0.239 24 D C 1.586 177.902 176.300 0.027 0.000 1.144 24 D CA 0.839 54.878 54.000 0.064 0.000 0.869 24 D CB 1.103 41.960 40.800 0.095 0.000 1.160 24 D HN 0.545 nan 8.370 nan 0.000 0.484 25 A N 3.283 126.114 122.820 0.019 0.000 1.883 25 A HA 0.078 4.396 4.320 -0.003 0.000 0.217 25 A C 1.254 178.820 177.584 -0.030 0.000 1.186 25 A CA 1.776 53.811 52.037 -0.003 0.000 0.624 25 A CB -0.398 18.605 19.000 0.005 0.000 0.822 25 A HN 0.565 nan 8.150 nan 0.000 0.444 26 G N -2.274 106.506 108.800 -0.033 0.000 3.108 26 G HA2 0.544 4.503 3.960 -0.003 0.000 0.268 26 G HA3 0.544 4.503 3.960 -0.003 0.000 0.268 26 G C -0.807 174.068 174.900 -0.042 0.000 1.361 26 G CA 0.182 45.248 45.100 -0.058 0.000 1.047 26 G HN 1.112 nan 8.290 nan 0.000 0.540 27 V N -1.907 117.975 119.914 -0.053 0.000 2.638 27 V HA 0.518 4.636 4.120 -0.003 0.000 0.306 27 V C -1.326 174.719 176.094 -0.081 0.000 1.052 27 V CA -1.261 61.008 62.300 -0.051 0.000 0.885 27 V CB 1.818 33.625 31.823 -0.027 0.000 0.999 27 V HN 0.523 nan 8.190 nan 0.000 0.424 28 D N 4.554 124.877 120.400 -0.128 0.000 2.390 28 D HA 0.415 5.054 4.640 -0.003 0.000 0.249 28 D C -0.111 176.010 176.300 -0.298 0.000 1.144 28 D CA 0.409 54.278 54.000 -0.218 0.000 0.880 28 D CB 1.720 42.343 40.800 -0.294 0.000 1.182 28 D HN 0.572 nan 8.370 nan 0.000 0.451 29 L N 2.513 123.604 121.223 -0.219 0.000 2.307 29 L HA 0.301 4.640 4.340 -0.003 0.000 0.282 29 L C 0.006 176.763 176.870 -0.188 0.000 1.051 29 L CA -0.886 53.880 54.840 -0.122 0.000 0.804 29 L CB 0.403 42.448 42.059 -0.022 0.000 1.197 29 L HN 0.273 nan 8.230 nan 0.000 0.431 30 Y N 0.462 120.771 120.300 0.014 0.000 2.408 30 Y HA 0.297 4.846 4.550 -0.002 0.000 0.324 30 Y C 0.773 176.686 175.900 0.022 0.000 1.302 30 Y CA -0.336 57.774 58.100 0.017 0.000 1.384 30 Y CB 1.141 39.610 38.460 0.015 0.000 1.367 30 Y HN 0.465 nan 8.280 nan 0.000 0.525 31 S N -0.225 115.599 115.700 0.208 0.000 2.489 31 S HA 0.584 5.052 4.470 -0.003 0.000 0.291 31 S C 0.413 175.082 174.600 0.115 0.000 1.151 31 S CA -0.274 58.001 58.200 0.126 0.000 1.082 31 S CB 0.743 64.004 63.200 0.102 0.000 1.019 31 S HN 0.766 nan 8.310 nan 0.000 0.492 32 A N 3.843 126.713 122.820 0.082 0.000 2.275 32 A HA 0.340 4.658 4.320 -0.003 0.000 0.212 32 A C 0.432 178.042 177.584 0.043 0.000 1.201 32 A CA -0.014 52.057 52.037 0.056 0.000 0.843 32 A CB -0.177 18.851 19.000 0.046 0.000 0.873 32 A HN 0.886 nan 8.150 nan 0.000 0.492 33 E N -0.768 119.463 120.200 0.052 0.000 2.446 33 E HA 0.453 4.802 4.350 -0.003 0.000 0.276 33 E C -1.964 174.671 176.600 0.058 0.000 0.969 33 E CA -1.141 55.284 56.400 0.041 0.000 0.800 33 E CB 0.790 30.511 29.700 0.034 0.000 1.341 33 E HN 0.031 nan 8.360 nan 0.000 0.460 34 D N 0.694 121.120 120.400 0.042 0.000 2.177 34 D HA 0.502 5.140 4.640 -0.003 0.000 0.247 34 D C -0.681 175.663 176.300 0.073 0.000 1.063 34 D CA -0.359 53.684 54.000 0.072 0.000 0.867 34 D CB 2.195 42.984 40.800 -0.018 0.000 1.168 34 D HN 0.186 nan 8.370 nan 0.000 0.445 35 V N 1.259 121.236 119.914 0.105 0.000 3.012 35 V HA 0.302 4.420 4.120 -0.003 0.000 0.307 35 V C -0.556 175.583 176.094 0.075 0.000 1.166 35 V CA -0.874 61.469 62.300 0.071 0.000 0.974 35 V CB 2.751 34.606 31.823 0.052 0.000 1.040 35 V HN 0.477 nan 8.190 nan 0.000 0.428 36 E N 2.962 123.195 120.200 0.055 0.000 2.224 36 E HA 0.659 5.007 4.350 -0.003 0.000 0.265 36 E C -1.801 174.816 176.600 0.029 0.000 0.878 36 E CA -0.617 55.810 56.400 0.045 0.000 0.759 36 E CB 1.703 31.432 29.700 0.048 0.000 1.164 36 E HN 0.625 nan 8.360 nan 0.000 0.414 37 L N 3.578 124.814 121.223 0.022 0.000 2.298 37 L HA 0.600 4.938 4.340 -0.003 0.000 0.284 37 L C 0.303 177.180 176.870 0.012 0.000 1.013 37 L CA -0.790 54.059 54.840 0.015 0.000 0.824 37 L CB 1.531 43.598 42.059 0.013 0.000 1.221 37 L HN 0.582 nan 8.230 nan 0.000 0.418 38 A N 5.262 128.088 122.820 0.011 0.000 2.327 38 A HA 0.565 4.884 4.320 -0.003 0.000 0.255 38 A C -2.352 175.235 177.584 0.006 0.000 1.099 38 A CA -1.239 50.803 52.037 0.008 0.000 0.801 38 A CB -0.271 18.734 19.000 0.008 0.000 1.062 38 A HN 0.445 nan 8.150 nan 0.000 0.496 39 P HA 0.205 nan 4.420 nan 0.000 0.265 39 P C 1.014 178.315 177.300 0.002 0.000 1.187 39 P CA 2.087 65.188 63.100 0.002 0.000 0.766 39 P CB 0.514 32.215 31.700 0.002 0.000 0.820 40 G N 1.509 110.310 108.800 0.001 0.000 2.220 40 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.269 40 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.269 40 G C 0.338 175.239 174.900 0.002 0.000 0.977 40 G CA -0.138 44.963 45.100 0.001 0.000 0.634 40 G HN 0.488 nan 8.290 nan 0.000 0.539 41 R N 0.623 121.125 120.500 0.004 0.000 2.486 41 R HA 0.652 4.990 4.340 -0.003 0.000 0.286 41 R C 0.923 177.227 176.300 0.006 0.000 0.999 41 R CA -0.414 55.689 56.100 0.006 0.000 0.993 41 R CB 0.977 31.281 30.300 0.007 0.000 1.084 41 R HN 0.790 nan 8.270 nan 0.000 0.487 42 R N 0.010 120.514 120.500 0.007 0.000 2.892 42 R HA 0.897 5.235 4.340 -0.003 0.000 0.265 42 R C -1.238 175.068 176.300 0.010 0.000 1.025 42 R CA -1.065 55.040 56.100 0.008 0.000 0.982 42 R CB 1.826 32.129 30.300 0.005 0.000 1.185 42 R HN 0.513 nan 8.270 nan 0.000 0.484 43 A N 1.592 124.419 122.820 0.012 0.000 2.540 43 A HA 0.419 4.737 4.320 -0.003 0.000 0.297 43 A C -1.798 175.796 177.584 0.017 0.000 1.056 43 A CA -0.793 51.253 52.037 0.016 0.000 0.700 43 A CB 1.818 20.829 19.000 0.019 0.000 1.280 43 A HN 0.601 nan 8.150 nan 0.000 0.398 44 L N 3.168 124.401 121.223 0.018 0.000 2.283 44 L HA 0.569 4.908 4.340 -0.003 0.000 0.287 44 L C -0.539 176.347 176.870 0.026 0.000 1.073 44 L CA 0.111 54.963 54.840 0.020 0.000 0.822 44 L CB 0.819 42.890 42.059 0.019 0.000 1.186 44 L HN 0.471 nan 8.230 nan 0.000 0.436 45 V N 5.793 125.725 119.914 0.029 0.000 2.539 45 V HA 0.506 4.624 4.120 -0.003 0.000 0.292 45 V C 0.560 176.679 176.094 0.042 0.000 1.045 45 V CA -0.854 61.468 62.300 0.036 0.000 0.945 45 V CB 1.485 33.331 31.823 0.037 0.000 0.993 45 V HN 0.657 nan 8.190 nan 0.000 0.464 46 R N 1.482 122.009 120.500 0.046 0.000 2.531 46 R HA 0.390 4.728 4.340 -0.003 0.000 0.273 46 R C 1.029 177.366 176.300 0.061 0.000 1.070 46 R CA 0.304 56.435 56.100 0.052 0.000 1.112 46 R CB 0.957 31.285 30.300 0.046 0.000 1.049 46 R HN 0.934 nan 8.270 nan 0.000 0.508 47 T N -2.220 112.375 114.554 0.067 0.000 3.001 47 T HA 0.171 4.519 4.350 -0.003 0.000 0.251 47 T C 1.233 175.984 174.700 0.086 0.000 1.040 47 T CA 0.272 62.421 62.100 0.083 0.000 0.985 47 T CB 0.578 69.493 68.868 0.079 0.000 1.011 47 T HN 0.806 nan 8.240 nan 0.000 0.509 48 G N 1.147 109.985 108.800 0.064 0.000 2.147 48 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.244 48 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.244 48 G C 0.108 175.036 174.900 0.046 0.000 1.005 48 G CA 0.521 45.650 45.100 0.048 0.000 0.713 48 G HN 1.743 nan 8.290 nan 0.000 0.515 49 V N -4.414 115.533 119.914 0.054 0.000 3.147 49 V HA 1.023 5.141 4.120 -0.003 0.000 0.306 49 V C -0.268 175.856 176.094 0.049 0.000 1.209 49 V CA -0.493 61.836 62.300 0.049 0.000 1.023 49 V CB 1.855 33.716 31.823 0.063 0.000 1.059 49 V HN 2.024 nan 8.190 nan 0.000 0.435 50 A N 2.074 124.913 122.820 0.032 0.000 2.455 50 A HA 0.997 5.315 4.320 -0.003 0.000 0.300 50 A C -0.552 177.044 177.584 0.021 0.000 1.040 50 A CA -0.107 51.942 52.037 0.020 0.000 0.697 50 A CB 1.802 20.780 19.000 -0.037 0.000 1.265 50 A HN 2.491 nan 8.150 nan 0.000 0.407 51 V N -1.646 118.293 119.914 0.041 0.000 3.164 51 V HA 0.989 5.107 4.120 -0.003 0.000 0.313 51 V C 0.020 176.136 176.094 0.036 0.000 1.188 51 V CA -0.420 61.902 62.300 0.038 0.000 1.058 51 V CB 1.803 33.656 31.823 0.050 0.000 1.110 51 V HN 2.000 nan 8.190 nan 0.000 0.453 52 A N 1.292 124.132 122.820 0.035 0.000 2.978 52 A HA 0.684 5.002 4.320 -0.003 0.000 0.341 52 A C -0.301 177.315 177.584 0.053 0.000 1.105 52 A CA -0.447 51.613 52.037 0.038 0.000 0.819 52 A CB 0.066 19.079 19.000 0.022 0.000 1.080 52 A HN 1.174 nan 8.150 nan 0.000 0.476 53 V N 3.351 123.308 119.914 0.071 0.000 2.475 53 V HA 0.028 4.146 4.120 -0.003 0.000 0.292 53 V C -1.883 174.259 176.094 0.079 0.000 1.003 53 V CA -0.254 62.087 62.300 0.067 0.000 1.120 53 V CB 0.179 32.046 31.823 0.073 0.000 0.937 53 V HN 0.645 nan 8.190 nan 0.000 0.476 54 P HA -0.022 nan 4.420 nan 0.000 0.267 54 P C -0.353 177.025 177.300 0.130 0.000 1.200 54 P CA -0.248 62.906 63.100 0.091 0.000 0.772 54 P CB 0.280 32.013 31.700 0.055 0.000 0.855 55 F N 2.739 122.697 119.950 0.015 0.000 2.571 55 F HA 0.351 4.877 4.527 -0.002 0.000 0.384 55 F C 1.384 177.191 175.800 0.012 0.000 1.058 55 F CA 1.406 59.415 58.000 0.015 0.000 1.200 55 F CB -0.600 38.408 39.000 0.013 0.000 1.077 55 F HN 0.635 nan 8.300 nan 0.000 0.558 56 G N 4.910 113.393 108.800 -0.527 0.000 2.184 56 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.206 56 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.206 56 G C -0.119 174.654 174.900 -0.211 0.000 0.995 56 G CA 0.080 44.873 45.100 -0.510 0.000 0.651 56 G HN 0.661 nan 8.290 nan 0.000 0.511 57 M N -0.765 118.769 119.600 -0.110 0.000 2.788 57 M HA 0.837 5.315 4.480 -0.003 0.000 0.291 57 M C -0.751 175.536 176.300 -0.021 0.000 1.213 57 M CA -1.167 54.102 55.300 -0.052 0.000 0.768 57 M CB 2.691 35.276 32.600 -0.025 0.000 1.766 57 M HN 0.395 nan 8.290 nan 0.000 0.460 58 V N 0.043 119.950 119.914 -0.011 0.000 2.969 58 V HA 0.797 4.915 4.120 -0.003 0.000 0.304 58 V C -0.906 175.186 176.094 -0.002 0.000 1.192 58 V CA -0.307 61.995 62.300 0.002 0.000 0.962 58 V CB 2.168 33.990 31.823 -0.001 0.000 1.045 58 V HN 0.911 nan 8.190 nan 0.000 0.428 59 G N 4.727 113.530 108.800 0.005 0.000 2.476 59 G HA2 0.701 4.659 3.960 -0.003 0.000 0.286 59 G HA3 0.701 4.659 3.960 -0.003 0.000 0.286 59 G C -1.300 173.588 174.900 -0.021 0.000 1.177 59 G CA -0.601 44.493 45.100 -0.009 0.000 0.870 59 G HN 0.899 nan 8.290 nan 0.000 0.528 60 L N 0.540 121.729 121.223 -0.057 0.000 2.493 60 L HA 0.335 4.673 4.340 -0.003 0.000 0.265 60 L C -0.688 176.132 176.870 -0.083 0.000 0.954 60 L CA -0.963 53.850 54.840 -0.045 0.000 0.844 60 L CB 2.623 44.655 42.059 -0.045 0.000 1.302 60 L HN 0.243 nan 8.230 nan 0.000 0.405 61 V N 1.984 121.921 119.914 0.038 0.000 2.333 61 V HA 0.354 4.472 4.120 -0.003 0.000 0.274 61 V C -0.238 175.987 176.094 0.219 0.000 1.028 61 V CA -0.335 61.998 62.300 0.054 0.000 0.851 61 V CB 0.687 32.532 31.823 0.037 0.000 1.000 61 V HN 0.623 nan 8.190 nan 0.000 0.456 62 H N 5.232 124.293 119.070 -0.016 0.000 2.472 62 H HA 0.403 4.959 4.556 -0.001 0.000 0.338 62 H C -2.461 172.855 175.328 -0.019 0.000 1.133 62 H CA -2.301 53.737 56.048 -0.017 0.000 1.216 62 H CB 2.455 32.208 29.762 -0.015 0.000 1.497 62 H HN 0.430 nan 8.280 nan 0.000 0.500 63 P HA 0.091 nan 4.420 nan 0.000 0.274 63 P C -0.568 176.751 177.300 0.031 0.000 1.231 63 P CA -0.391 62.729 63.100 0.033 0.000 0.790 63 P CB 0.828 32.530 31.700 0.003 0.000 0.951 64 R N 0.956 121.463 120.500 0.011 0.000 2.265 64 R HA 0.152 4.490 4.340 -0.003 0.000 0.314 64 R C 1.422 177.722 176.300 0.001 0.000 1.053 64 R CA -0.075 56.028 56.100 0.005 0.000 0.931 64 R CB 0.351 30.644 30.300 -0.011 0.000 1.024 64 R HN 0.554 nan 8.270 nan 0.000 0.457 65 S N 2.163 117.865 115.700 0.003 0.000 2.399 65 S HA -0.143 4.326 4.470 -0.003 0.000 0.231 65 S C 1.948 176.546 174.600 -0.004 0.000 1.022 65 S CA 0.968 59.166 58.200 -0.002 0.000 0.983 65 S CB -0.299 62.900 63.200 -0.000 0.000 0.803 65 S HN 0.784 nan 8.310 nan 0.000 0.480 66 G N 2.415 111.213 108.800 -0.003 0.000 2.511 66 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.216 66 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.216 66 G C 1.437 176.332 174.900 -0.008 0.000 1.218 66 G CA 1.055 46.152 45.100 -0.004 0.000 0.788 66 G HN 0.500 nan 8.290 nan 0.000 0.560 67 L N 0.829 122.047 121.223 -0.010 0.000 2.083 67 L HA -0.083 4.255 4.340 -0.003 0.000 0.209 67 L C 3.443 180.307 176.870 -0.010 0.000 1.083 67 L CA 0.917 55.750 54.840 -0.012 0.000 0.752 67 L CB -0.446 41.605 42.059 -0.014 0.000 0.899 67 L HN 0.337 nan 8.230 nan 0.000 0.433 68 A N -0.391 122.424 122.820 -0.009 0.000 1.908 68 A HA -0.215 4.104 4.320 -0.003 0.000 0.218 68 A C 2.366 179.944 177.584 -0.010 0.000 1.181 68 A CA 2.502 54.532 52.037 -0.010 0.000 0.627 68 A CB -0.823 18.170 19.000 -0.011 0.000 0.818 68 A HN 0.385 nan 8.150 nan 0.000 0.445 69 T N -1.333 113.216 114.554 -0.009 0.000 2.851 69 T HA -0.036 4.312 4.350 -0.003 0.000 0.262 69 T C 2.084 176.778 174.700 -0.008 0.000 1.043 69 T CA 1.308 63.403 62.100 -0.009 0.000 1.140 69 T CB -0.140 68.723 68.868 -0.008 0.000 0.872 69 T HN 0.549 nan 8.240 nan 0.000 0.446 70 R N 1.001 121.496 120.500 -0.009 0.000 2.075 70 R HA -0.061 4.277 4.340 -0.003 0.000 0.230 70 R C 2.155 178.449 176.300 -0.010 0.000 1.140 70 R CA 1.901 57.995 56.100 -0.009 0.000 0.928 70 R CB -0.300 29.994 30.300 -0.010 0.000 0.834 70 R HN 0.387 nan 8.270 nan 0.000 0.429 71 V N -3.161 116.747 119.914 -0.011 0.000 3.427 71 V HA 0.467 4.585 4.120 -0.003 0.000 0.305 71 V C 0.716 176.805 176.094 -0.009 0.000 1.412 71 V CA 0.299 62.592 62.300 -0.011 0.000 1.086 71 V CB 0.330 32.144 31.823 -0.014 0.000 0.964 71 V HN 0.584 nan 8.190 nan 0.000 0.439 72 G N 0.910 109.704 108.800 -0.009 0.000 2.143 72 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.248 72 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.248 72 G C -0.238 174.658 174.900 -0.008 0.000 0.991 72 G CA 0.355 45.450 45.100 -0.008 0.000 0.689 72 G HN 0.840 nan 8.290 nan 0.000 0.522 73 L N 1.535 122.754 121.223 -0.008 0.000 2.418 73 L HA 0.743 5.081 4.340 -0.003 0.000 0.274 73 L C 0.460 177.326 176.870 -0.006 0.000 1.135 73 L CA 0.807 55.643 54.840 -0.006 0.000 0.870 73 L CB 1.243 43.298 42.059 -0.007 0.000 1.154 73 L HN 0.291 nan 8.230 nan 0.000 0.462 74 S N 4.573 120.270 115.700 -0.005 0.000 2.811 74 S HA 0.726 5.194 4.470 -0.003 0.000 0.311 74 S C -0.794 173.804 174.600 -0.003 0.000 1.152 74 S CA -0.754 57.442 58.200 -0.007 0.000 0.864 74 S CB 0.974 64.168 63.200 -0.010 0.000 1.226 74 S HN 0.497 nan 8.310 nan 0.000 0.541 75 I N 2.384 122.951 120.570 -0.005 0.000 2.439 75 I HA 0.292 4.460 4.170 -0.003 0.000 0.285 75 I C 0.954 177.068 176.117 -0.005 0.000 1.021 75 I CA -0.584 60.715 61.300 -0.001 0.000 1.091 75 I CB 2.013 40.016 38.000 0.005 0.000 1.242 75 I HN 0.459 nan 8.210 nan 0.000 0.439 76 V N 4.618 124.530 119.914 -0.004 0.000 2.324 76 V HA -0.266 3.852 4.120 -0.003 0.000 0.250 76 V C 1.727 177.816 176.094 -0.008 0.000 1.060 76 V CA 2.143 64.439 62.300 -0.006 0.000 1.042 76 V CB -0.682 31.139 31.823 -0.004 0.000 0.650 76 V HN 0.968 nan 8.190 nan 0.000 0.450 77 N N -0.539 118.156 118.700 -0.007 0.000 2.273 77 N HA 0.038 4.776 4.740 -0.003 0.000 0.231 77 N C 0.399 175.904 175.510 -0.007 0.000 1.134 77 N CA 0.166 53.210 53.050 -0.010 0.000 0.856 77 N CB 0.388 38.867 38.487 -0.013 0.000 1.068 77 N HN 0.327 nan 8.380 nan 0.000 0.510 78 S N 2.620 118.315 115.700 -0.009 0.000 2.537 78 S HA 0.156 4.624 4.470 -0.003 0.000 0.286 78 S C -2.018 172.566 174.600 -0.026 0.000 1.299 78 S CA -0.798 57.395 58.200 -0.011 0.000 1.067 78 S CB 0.054 63.238 63.200 -0.027 0.000 0.864 78 S HN 0.326 nan 8.310 nan 0.000 0.494 79 P HA 0.293 nan 4.420 nan 0.000 0.286 79 P C -0.050 177.280 177.300 0.049 0.000 1.269 79 P CA -0.441 62.685 63.100 0.042 0.000 0.787 79 P CB 0.761 32.503 31.700 0.070 0.000 0.920 80 G N 2.457 111.291 108.800 0.056 0.000 2.343 80 G HA2 0.238 4.197 3.960 -0.003 0.000 0.254 80 G HA3 0.238 4.197 3.960 -0.003 0.000 0.254 80 G C -0.038 174.866 174.900 0.007 0.000 1.277 80 G CA -0.102 45.007 45.100 0.016 0.000 0.909 80 G HN 0.455 nan 8.290 nan 0.000 0.502 81 T N 4.052 118.594 114.554 -0.020 0.000 2.728 81 T HA 0.314 4.662 4.350 -0.003 0.000 0.296 81 T C 0.315 174.977 174.700 -0.063 0.000 0.940 81 T CA -0.269 61.815 62.100 -0.026 0.000 1.013 81 T CB 0.917 69.771 68.868 -0.024 0.000 0.912 81 T HN 0.230 nan 8.240 nan 0.000 0.484 82 I N 4.019 124.566 120.570 -0.038 0.000 2.328 82 I HA 0.276 4.445 4.170 -0.003 0.000 0.287 82 I C 0.461 176.587 176.117 0.016 0.000 1.012 82 I CA -1.021 60.259 61.300 -0.035 0.000 1.195 82 I CB 0.724 38.737 38.000 0.022 0.000 1.350 82 I HN 0.531 nan 8.210 nan 0.000 0.464 83 D N 4.360 124.773 120.400 0.021 0.000 2.357 83 D HA 0.207 4.846 4.640 -0.003 0.000 0.242 83 D C 1.108 177.481 176.300 0.121 0.000 1.153 83 D CA -0.118 53.923 54.000 0.068 0.000 0.918 83 D CB 1.650 42.492 40.800 0.070 0.000 1.181 83 D HN 0.575 nan 8.370 nan 0.000 0.435 84 A N 1.559 124.453 122.820 0.123 0.000 1.933 84 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 84 A C 2.027 179.696 177.584 0.142 0.000 1.175 84 A CA 1.928 54.052 52.037 0.144 0.000 0.628 84 A CB -0.837 18.287 19.000 0.207 0.000 0.814 84 A HN 0.650 nan 8.150 nan 0.000 0.444 85 G N -2.122 106.763 108.800 0.141 0.000 2.471 85 G HA2 -0.060 3.899 3.960 -0.003 0.000 0.219 85 G HA3 -0.060 3.899 3.960 -0.003 0.000 0.219 85 G C 0.602 175.587 174.900 0.142 0.000 1.125 85 G CA 0.509 45.679 45.100 0.117 0.000 0.775 85 G HN 0.472 nan 8.290 nan 0.000 0.548 86 Y N 1.304 121.622 120.300 0.029 0.000 2.526 86 Y HA 0.306 4.857 4.550 0.002 0.000 0.330 86 Y C 1.120 177.032 175.900 0.020 0.000 1.156 86 Y CA -0.243 57.871 58.100 0.022 0.000 1.419 86 Y CB 0.738 39.211 38.460 0.022 0.000 1.250 86 Y HN -0.091 nan 8.280 nan 0.000 0.540 87 R N 3.780 123.946 120.500 -0.557 0.000 2.566 87 R HA 0.240 4.578 4.340 -0.003 0.000 0.388 87 R C 0.450 176.405 176.300 -0.576 0.000 0.989 87 R CA 0.324 56.177 56.100 -0.411 0.000 1.164 87 R CB 0.506 30.684 30.300 -0.204 0.000 1.459 87 R HN 0.850 nan 8.270 nan 0.000 0.553 88 G N 0.490 108.540 108.800 -1.249 0.000 2.525 88 G HA2 0.139 4.097 3.960 -0.003 0.000 0.287 88 G HA3 0.139 4.097 3.960 -0.003 0.000 0.287 88 G C -0.668 174.065 174.900 -0.279 0.000 1.350 88 G CA -0.358 44.312 45.100 -0.718 0.000 1.039 88 G HN 0.103 nan 8.290 nan 0.000 0.513 89 E N -0.735 119.463 120.200 -0.002 0.000 2.316 89 E HA 0.198 4.546 4.350 -0.003 0.000 0.275 89 E C 0.012 176.747 176.600 0.226 0.000 1.029 89 E CA -0.388 56.069 56.400 0.096 0.000 0.871 89 E CB 0.505 30.245 29.700 0.066 0.000 1.022 89 E HN 0.222 nan 8.360 nan 0.000 0.418 90 I N 5.067 125.749 120.570 0.187 0.000 2.517 90 I HA 0.046 4.214 4.170 -0.003 0.000 0.285 90 I C 0.211 176.390 176.117 0.103 0.000 1.106 90 I CA 0.425 61.824 61.300 0.165 0.000 1.402 90 I CB 0.389 38.458 38.000 0.114 0.000 1.399 90 I HN 0.384 nan 8.210 nan 0.000 0.535 91 K N 5.533 125.980 120.400 0.078 0.000 2.316 91 K HA 0.645 4.964 4.320 -0.003 0.000 0.251 91 K C -1.206 175.412 176.600 0.029 0.000 0.934 91 K CA -0.792 55.527 56.287 0.053 0.000 0.802 91 K CB 2.811 35.343 32.500 0.053 0.000 1.171 91 K HN 0.253 nan 8.250 nan 0.000 0.426 92 V N 1.711 121.642 119.914 0.028 0.000 2.435 92 V HA 0.351 4.470 4.120 -0.003 0.000 0.290 92 V C 0.010 176.114 176.094 0.016 0.000 1.030 92 V CA -0.909 61.402 62.300 0.019 0.000 0.881 92 V CB 1.432 33.267 31.823 0.020 0.000 0.983 92 V HN 0.915 nan 8.190 nan 0.000 0.445 93 A N 6.445 129.271 122.820 0.009 0.000 3.056 93 A HA 0.516 4.834 4.320 -0.003 0.000 0.274 93 A C 0.112 177.700 177.584 0.007 0.000 1.661 93 A CA -0.246 51.795 52.037 0.007 0.000 1.363 93 A CB -0.718 18.283 19.000 0.002 0.000 1.139 93 A HN 0.807 nan 8.150 nan 0.000 0.598 94 L N 1.163 122.392 121.223 0.011 0.000 2.461 94 L HA 0.375 4.713 4.340 -0.003 0.000 0.272 94 L C 0.211 177.085 176.870 0.007 0.000 1.197 94 L CA 0.294 55.139 54.840 0.009 0.000 0.836 94 L CB 0.748 42.815 42.059 0.012 0.000 1.105 94 L HN 0.633 nan 8.230 nan 0.000 0.477 95 I N 2.325 122.898 120.570 0.004 0.000 2.692 95 I HA 0.250 4.418 4.170 -0.003 0.000 0.293 95 I C -0.978 175.139 176.117 0.001 0.000 1.200 95 I CA -0.626 60.675 61.300 0.003 0.000 1.036 95 I CB 2.062 40.062 38.000 0.000 0.000 1.258 95 I HN 0.529 nan 8.210 nan 0.000 0.421 96 N N 7.523 126.224 118.700 0.002 0.000 2.439 96 N HA 0.281 5.020 4.740 -0.003 0.000 0.243 96 N C 0.086 175.595 175.510 -0.001 0.000 1.088 96 N CA -0.090 52.960 53.050 0.000 0.000 0.940 96 N CB 0.727 39.215 38.487 0.002 0.000 1.180 96 N HN 0.716 nan 8.380 nan 0.000 0.505 97 L N 1.389 122.610 121.223 -0.003 0.000 2.591 97 L HA 0.172 4.511 4.340 -0.003 0.000 0.228 97 L C 0.508 177.376 176.870 -0.004 0.000 1.133 97 L CA -0.063 54.774 54.840 -0.004 0.000 0.880 97 L CB -0.270 41.785 42.059 -0.006 0.000 1.033 97 L HN 0.474 nan 8.230 nan 0.000 0.450 98 D N -0.090 120.307 120.400 -0.004 0.000 2.341 98 D HA 0.083 4.721 4.640 -0.003 0.000 0.245 98 D C -1.519 174.780 176.300 -0.003 0.000 1.106 98 D CA -1.405 52.593 54.000 -0.004 0.000 0.905 98 D CB 1.649 42.446 40.800 -0.004 0.000 1.202 98 D HN -0.183 nan 8.370 nan 0.000 0.426 99 P HA -0.009 nan 4.420 nan 0.000 0.215 99 P C 0.028 177.327 177.300 -0.001 0.000 1.157 99 P CA 1.295 64.394 63.100 -0.002 0.000 0.859 99 P CB 0.280 31.979 31.700 -0.002 0.000 0.786 100 A N -1.819 121.001 122.820 -0.001 0.000 2.141 100 A HA 0.567 4.885 4.320 -0.003 0.000 0.201 100 A C 1.102 178.687 177.584 0.000 0.000 1.344 100 A CA 0.316 52.353 52.037 -0.000 0.000 0.971 100 A CB -0.412 18.588 19.000 -0.000 0.000 1.035 100 A HN 0.155 nan 8.150 nan 0.000 0.480 101 A N 1.773 124.593 122.820 -0.001 0.000 2.302 101 A HA 0.620 4.939 4.320 -0.003 0.000 0.295 101 A C -2.749 174.835 177.584 -0.001 0.000 1.235 101 A CA -1.334 50.702 52.037 -0.001 0.000 0.876 101 A CB -0.294 18.704 19.000 -0.003 0.000 1.133 101 A HN 0.183 nan 8.150 nan 0.000 0.533 102 P HA 0.256 nan 4.420 nan 0.000 0.272 102 P C -0.634 176.667 177.300 0.000 0.000 1.223 102 P CA 0.154 63.256 63.100 0.004 0.000 0.784 102 P CB 0.566 32.270 31.700 0.008 0.000 0.923 103 I N 1.652 122.222 120.570 0.001 0.000 2.404 103 I HA 0.278 4.446 4.170 -0.003 0.000 0.293 103 I C -0.438 175.677 176.117 -0.002 0.000 0.992 103 I CA -0.936 60.361 61.300 -0.006 0.000 1.149 103 I CB 1.737 39.734 38.000 -0.005 0.000 1.315 103 I HN -0.057 nan 8.210 nan 0.000 0.446 104 V N 7.218 127.118 119.914 -0.024 0.000 2.398 104 V HA 0.409 4.528 4.120 -0.003 0.000 0.286 104 V C -0.096 175.952 176.094 -0.076 0.000 1.026 104 V CA -0.623 61.661 62.300 -0.026 0.000 0.868 104 V CB 1.894 33.688 31.823 -0.050 0.000 0.982 104 V HN 0.393 nan 8.190 nan 0.000 0.443 105 V N 4.922 124.846 119.914 0.017 0.000 2.540 105 V HA 0.510 4.628 4.120 -0.003 0.000 0.302 105 V C -0.506 175.713 176.094 0.209 0.000 1.035 105 V CA -0.601 61.720 62.300 0.035 0.000 0.873 105 V CB 1.728 33.582 31.823 0.052 0.000 0.992 105 V HN 0.907 nan 8.190 nan 0.000 0.428 106 H N 2.827 121.915 119.070 0.029 0.000 2.569 106 H HA 0.473 5.027 4.556 -0.003 0.000 0.357 106 H C 0.115 175.468 175.328 0.040 0.000 1.153 106 H CA -1.080 54.986 56.048 0.029 0.000 1.193 106 H CB 1.788 31.565 29.762 0.025 0.000 1.602 106 H HN 0.550 nan 8.280 nan 0.000 0.523 107 R N 1.126 121.713 120.500 0.145 0.000 2.523 107 R HA -0.050 4.288 4.340 -0.003 0.000 0.281 107 R C 0.635 176.999 176.300 0.107 0.000 0.969 107 R CA 1.556 57.713 56.100 0.094 0.000 1.093 107 R CB -0.224 30.100 30.300 0.040 0.000 0.917 107 R HN 1.096 nan 8.270 nan 0.000 0.408 108 G N 2.941 111.816 108.800 0.124 0.000 2.213 108 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.226 108 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.226 108 G C -0.382 174.677 174.900 0.264 0.000 0.992 108 G CA 0.114 45.296 45.100 0.138 0.000 0.632 108 G HN 0.663 nan 8.290 nan 0.000 0.511 109 D N 0.555 121.076 120.400 0.202 0.000 2.344 109 D HA 0.480 5.118 4.640 -0.003 0.000 0.244 109 D C 0.867 177.231 176.300 0.107 0.000 1.134 109 D CA -0.105 53.981 54.000 0.144 0.000 0.930 109 D CB 0.468 41.312 40.800 0.073 0.000 1.175 109 D HN 0.323 nan 8.370 nan 0.000 0.437 110 R N 1.462 121.953 120.500 -0.016 0.000 2.196 110 R HA 0.293 4.631 4.340 -0.003 0.000 0.340 110 R C 0.827 177.075 176.300 -0.086 0.000 1.043 110 R CA -0.158 55.838 56.100 -0.173 0.000 0.883 110 R CB 0.560 30.729 30.300 -0.218 0.000 1.078 110 R HN 0.489 nan 8.270 nan 0.000 0.462 111 I N -1.567 118.961 120.570 -0.069 0.000 4.082 111 I HA 0.489 4.657 4.170 -0.003 0.000 0.337 111 I C 0.139 176.239 176.117 -0.029 0.000 1.352 111 I CA -0.256 61.026 61.300 -0.029 0.000 1.097 111 I CB 0.734 38.736 38.000 0.002 0.000 1.048 111 I HN 0.419 nan 8.210 nan 0.000 0.393 112 A N 1.843 124.631 122.820 -0.053 0.000 2.583 112 A HA 0.564 4.883 4.320 -0.003 0.000 0.292 112 A C -1.538 176.015 177.584 -0.052 0.000 1.045 112 A CA -0.717 51.302 52.037 -0.030 0.000 0.672 112 A CB 0.990 19.987 19.000 -0.006 0.000 1.283 112 A HN 0.393 nan 8.150 nan 0.000 0.419 113 Q N 0.684 120.469 119.800 -0.024 0.000 2.342 113 Q HA 0.785 5.123 4.340 -0.003 0.000 0.267 113 Q C -1.448 174.509 176.000 -0.071 0.000 1.038 113 Q CA -0.860 54.913 55.803 -0.049 0.000 0.832 113 Q CB 2.166 30.885 28.738 -0.033 0.000 1.323 113 Q HN 0.885 nan 8.270 nan 0.000 0.448 114 L N 2.956 124.127 121.223 -0.086 0.000 2.317 114 L HA 0.560 4.898 4.340 -0.003 0.000 0.281 114 L C -1.781 175.004 176.870 -0.141 0.000 1.024 114 L CA -0.537 54.240 54.840 -0.104 0.000 0.810 114 L CB 1.459 43.487 42.059 -0.051 0.000 1.240 114 L HN 0.745 nan 8.230 nan 0.000 0.427 115 L N 4.892 125.991 121.223 -0.206 0.000 2.341 115 L HA 0.769 5.107 4.340 -0.003 0.000 0.267 115 L C -0.844 175.957 176.870 -0.116 0.000 1.009 115 L CA -0.553 54.172 54.840 -0.193 0.000 0.819 115 L CB 2.330 44.188 42.059 -0.335 0.000 1.323 115 L HN 0.345 nan 8.230 nan 0.000 0.425 116 V N 1.313 121.183 119.914 -0.074 0.000 2.709 116 V HA 0.676 4.794 4.120 -0.003 0.000 0.308 116 V C -0.668 175.405 176.094 -0.036 0.000 1.062 116 V CA -0.618 61.657 62.300 -0.043 0.000 0.901 116 V CB 1.873 33.682 31.823 -0.024 0.000 1.003 116 V HN 0.780 nan 8.190 nan 0.000 0.425 117 Q N 2.283 122.066 119.800 -0.028 0.000 2.482 117 Q HA 0.547 4.886 4.340 -0.003 0.000 0.286 117 Q C -1.032 174.952 176.000 -0.027 0.000 1.007 117 Q CA -1.038 54.752 55.803 -0.023 0.000 0.801 117 Q CB 3.216 31.945 28.738 -0.015 0.000 1.455 117 Q HN 0.624 nan 8.270 nan 0.000 0.398 118 R N 0.148 120.629 120.500 -0.032 0.000 2.707 118 R HA 0.535 4.874 4.340 -0.003 0.000 0.270 118 R C -0.673 175.599 176.300 -0.047 0.000 1.083 118 R CA -0.299 55.772 56.100 -0.049 0.000 1.182 118 R CB 0.909 31.179 30.300 -0.050 0.000 1.084 118 R HN 0.345 nan 8.270 nan 0.000 0.528 119 V N 1.133 121.007 119.914 -0.066 0.000 2.932 119 V HA 0.165 4.283 4.120 -0.003 0.000 0.307 119 V C -1.230 174.822 176.094 -0.070 0.000 1.147 119 V CA -0.802 61.466 62.300 -0.054 0.000 0.951 119 V CB 2.272 34.069 31.823 -0.044 0.000 1.031 119 V HN 0.641 nan 8.190 nan 0.000 0.426 120 E N 5.838 126.009 120.200 -0.048 0.000 2.070 120 E HA 0.254 4.602 4.350 -0.003 0.000 0.282 120 E C -0.206 176.369 176.600 -0.042 0.000 1.104 120 E CA -0.020 56.352 56.400 -0.047 0.000 0.876 120 E CB 1.023 30.706 29.700 -0.029 0.000 1.055 120 E HN 0.597 nan 8.360 nan 0.000 0.401 121 L N 4.546 125.732 121.223 -0.062 0.000 2.376 121 L HA 0.037 4.375 4.340 -0.003 0.000 0.250 121 L C 0.577 177.444 176.870 -0.006 0.000 1.335 121 L CA -0.490 54.330 54.840 -0.034 0.000 1.214 121 L CB -0.685 41.341 42.059 -0.055 0.000 1.395 121 L HN 0.205 nan 8.230 nan 0.000 0.424 122 V N -1.007 118.907 119.914 -0.000 0.000 2.843 122 V HA 0.147 4.265 4.120 -0.003 0.000 0.305 122 V C 0.278 176.385 176.094 0.021 0.000 1.065 122 V CA -0.648 61.658 62.300 0.010 0.000 1.116 122 V CB 1.221 33.050 31.823 0.010 0.000 0.968 122 V HN 0.575 nan 8.190 nan 0.000 0.487 123 E N 3.575 123.789 120.200 0.024 0.000 2.081 123 E HA 0.463 4.812 4.350 -0.003 0.000 0.276 123 E C -0.892 175.725 176.600 0.028 0.000 0.950 123 E CA -0.607 55.809 56.400 0.028 0.000 0.776 123 E CB 0.853 30.570 29.700 0.028 0.000 1.094 123 E HN 0.695 nan 8.360 nan 0.000 0.402 124 L N 4.120 125.361 121.223 0.029 0.000 2.453 124 L HA 0.246 4.584 4.340 -0.003 0.000 0.272 124 L C -0.420 176.466 176.870 0.027 0.000 1.182 124 L CA 0.065 54.924 54.840 0.031 0.000 0.858 124 L CB 1.073 43.150 42.059 0.029 0.000 1.120 124 L HN 0.441 nan 8.230 nan 0.000 0.474 125 V N 3.028 122.960 119.914 0.030 0.000 2.482 125 V HA 0.267 4.385 4.120 -0.003 0.000 0.295 125 V C -0.041 176.060 176.094 0.012 0.000 1.026 125 V CA -0.921 61.391 62.300 0.021 0.000 0.856 125 V CB 1.596 33.434 31.823 0.024 0.000 1.001 125 V HN 0.742 nan 8.190 nan 0.000 0.424 126 E N 3.579 123.777 120.200 -0.004 0.000 2.360 126 E HA 0.492 4.841 4.350 -0.003 0.000 0.269 126 E C -0.525 176.047 176.600 -0.048 0.000 1.022 126 E CA -0.259 56.124 56.400 -0.028 0.000 0.887 126 E CB 1.417 31.100 29.700 -0.028 0.000 0.990 126 E HN 0.659 nan 8.360 nan 0.000 0.426 127 V N 1.075 120.931 119.914 -0.097 0.000 3.126 127 V HA 0.371 4.489 4.120 -0.003 0.000 0.314 127 V C 0.895 176.887 176.094 -0.170 0.000 1.138 127 V CA 0.041 62.269 62.300 -0.120 0.000 1.034 127 V CB 1.401 33.146 31.823 -0.130 0.000 1.075 127 V HN 0.798 nan 8.190 nan 0.000 0.442 128 S N 0.934 116.549 115.700 -0.142 0.000 2.371 128 S HA 0.134 4.602 4.470 -0.003 0.000 0.224 128 S C 0.894 175.374 174.600 -0.199 0.000 1.029 128 S CA 0.822 58.941 58.200 -0.135 0.000 0.978 128 S CB -0.557 62.594 63.200 -0.083 0.000 0.833 128 S HN 2.164 nan 8.310 nan 0.000 0.466 129 S N -1.176 114.370 115.700 -0.258 0.000 2.636 129 S HA 0.683 5.151 4.470 -0.003 0.000 0.266 129 S C -1.191 173.226 174.600 -0.306 0.000 1.147 129 S CA -1.203 56.811 58.200 -0.309 0.000 0.815 129 S CB 0.150 63.277 63.200 -0.122 0.000 1.119 129 S HN 0.267 nan 8.310 nan 0.000 0.470 130 F N 0.000 119.950 119.950 -0.000 0.000 2.286 130 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 130 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 130 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 130 F HN 0.000 nan 8.300 nan 0.000 0.574