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 2pr6_1_B DATA FIRST_RESID 20 DATA SEQUENCE LDHVRVGVVI TDPALEDNPI VYVNQGFVQM TGYETEEILG KNCRFLQGKH DATA SEQUENCE TDPAEVDNIR TALQNKEPVT VQIQNYKKDG TMFWNELNID PMEIEDKTYF DATA SEQUENCE VGIQNDITKQ KEYEKLLEDS LTEIT 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.917 176.870 0.078 0.000 1.165 20 L CA 0.000 54.873 54.840 0.056 0.000 0.813 20 L CB 0.000 42.077 42.059 0.030 0.000 0.961 21 D N 1.997 122.458 120.400 0.102 0.000 4.066 21 D HA -0.246 4.379 4.640 -0.026 0.000 0.224 21 D C -1.223 175.225 176.300 0.247 0.000 1.024 21 D CA 1.069 55.168 54.000 0.165 0.000 1.202 21 D CB -0.512 40.375 40.800 0.145 0.000 0.747 21 D HN 0.572 nan 8.370 nan 0.000 0.377 22 H N 0.500 119.691 119.070 0.202 0.000 2.980 22 H HA 0.537 5.077 4.556 -0.026 0.000 0.367 22 H C -0.642 174.778 175.328 0.154 0.000 1.206 22 H CA -0.370 55.801 56.048 0.205 0.000 1.126 22 H CB 2.165 31.988 29.762 0.101 0.000 1.838 22 H HN 0.424 nan 8.280 nan 0.000 0.552 23 V N 2.448 122.547 119.914 0.309 0.000 2.432 23 V HA 0.671 4.775 4.120 -0.026 0.000 0.275 23 V C -0.226 176.028 176.094 0.268 0.000 1.043 23 V CA -0.501 61.882 62.300 0.137 0.000 0.925 23 V CB 0.907 32.723 31.823 -0.011 0.000 0.985 23 V HN 0.592 nan 8.190 nan 0.000 0.466 24 R N 3.370 123.944 120.500 0.123 0.000 2.673 24 R HA 0.619 4.944 4.340 -0.026 0.000 0.281 24 R C -1.087 175.254 176.300 0.069 0.000 0.991 24 R CA -0.858 55.293 56.100 0.085 0.000 0.896 24 R CB 2.554 32.874 30.300 0.034 0.000 1.201 24 R HN 0.705 nan 8.270 nan 0.000 0.457 25 V N 1.297 121.249 119.914 0.064 0.000 2.924 25 V HA 0.379 4.483 4.120 -0.026 0.000 0.305 25 V C 0.280 176.417 176.094 0.073 0.000 1.073 25 V CA 0.334 62.670 62.300 0.060 0.000 1.098 25 V CB 1.405 33.253 31.823 0.042 0.000 1.000 25 V HN 0.888 nan 8.190 nan 0.000 0.484 26 G N 4.569 113.405 108.800 0.060 0.000 2.356 26 G HA2 0.572 4.517 3.960 -0.026 0.000 0.322 26 G HA3 0.572 4.517 3.960 -0.026 0.000 0.322 26 G C -1.256 173.522 174.900 -0.203 0.000 1.125 26 G CA -0.341 44.755 45.100 -0.006 0.000 0.885 26 G HN 0.785 nan 8.290 nan 0.000 0.467 27 V N 2.425 122.248 119.914 -0.152 0.000 2.577 27 V HA 0.630 4.735 4.120 -0.026 0.000 0.303 27 V C -0.011 176.020 176.094 -0.106 0.000 1.042 27 V CA -0.701 61.550 62.300 -0.083 0.000 0.872 27 V CB 1.590 33.475 31.823 0.103 0.000 0.998 27 V HN 0.918 nan 8.190 nan 0.000 0.423 28 V N 3.078 122.935 119.914 -0.095 0.000 2.823 28 V HA 0.762 4.867 4.120 -0.026 0.000 0.312 28 V C -0.796 175.381 176.094 0.138 0.000 1.072 28 V CA -0.758 61.539 62.300 -0.005 0.000 0.937 28 V CB 2.189 33.987 31.823 -0.042 0.000 1.013 28 V HN 0.676 nan 8.190 nan 0.000 0.430 29 I N 3.095 123.796 120.570 0.219 0.000 2.509 29 I HA 0.661 4.816 4.170 -0.026 0.000 0.293 29 I C 0.165 176.411 176.117 0.214 0.000 1.020 29 I CA -0.386 61.044 61.300 0.216 0.000 1.088 29 I CB 2.473 40.589 38.000 0.193 0.000 1.267 29 I HN 0.989 nan 8.210 nan 0.000 0.430 30 T N 0.086 114.797 114.554 0.261 0.000 2.912 30 T HA 0.413 4.747 4.350 -0.026 0.000 0.288 30 T C -0.815 174.092 174.700 0.346 0.000 1.030 30 T CA -0.755 61.507 62.100 0.269 0.000 1.020 30 T CB 2.254 71.278 68.868 0.260 0.000 1.056 30 T HN 0.445 nan 8.240 nan 0.000 0.480 31 D N 2.561 123.134 120.400 0.289 0.000 2.472 31 D HA 0.335 4.959 4.640 -0.026 0.000 0.234 31 D C -1.581 174.812 176.300 0.156 0.000 1.088 31 D CA -2.540 51.639 54.000 0.297 0.000 0.882 31 D CB 1.734 42.710 40.800 0.294 0.000 1.037 31 D HN 0.286 nan 8.370 nan 0.000 0.520 32 P HA 0.031 nan 4.420 nan 0.000 0.242 32 P C 0.746 178.064 177.300 0.029 0.000 1.197 32 P CA 0.186 63.355 63.100 0.116 0.000 0.765 32 P CB 0.359 32.181 31.700 0.204 0.000 0.936 33 A N -0.498 122.308 122.820 -0.024 0.000 2.218 33 A HA 0.171 4.476 4.320 -0.026 0.000 0.209 33 A C 1.160 178.755 177.584 0.018 0.000 1.168 33 A CA 0.230 52.254 52.037 -0.022 0.000 0.804 33 A CB -0.513 18.453 19.000 -0.057 0.000 0.834 33 A HN 0.165 nan 8.150 nan 0.000 0.482 34 L N -0.396 120.853 121.223 0.044 0.000 2.344 34 L HA 0.308 4.632 4.340 -0.026 0.000 0.272 34 L C 0.483 177.379 176.870 0.043 0.000 1.035 34 L CA -0.794 54.074 54.840 0.048 0.000 0.807 34 L CB 1.272 43.370 42.059 0.065 0.000 1.237 34 L HN 0.300 nan 8.230 nan 0.000 0.442 35 E N 1.451 121.670 120.200 0.033 0.000 2.585 35 E HA -0.176 4.158 4.350 -0.026 0.000 0.252 35 E C -0.134 176.485 176.600 0.031 0.000 0.981 35 E CA 0.362 56.779 56.400 0.027 0.000 0.943 35 E CB 0.142 29.853 29.700 0.018 0.000 0.923 35 E HN 0.620 nan 8.360 nan 0.000 0.486 36 D N 3.591 124.009 120.400 0.031 0.000 3.012 36 D HA -0.305 4.320 4.640 -0.026 0.000 0.222 36 D C -0.421 175.907 176.300 0.047 0.000 1.167 36 D CA 1.416 55.435 54.000 0.032 0.000 0.854 36 D CB -1.507 39.307 40.800 0.022 0.000 1.107 36 D HN 0.802 nan 8.370 nan 0.000 0.421 37 N N -1.690 117.050 118.700 0.066 0.000 2.671 37 N HA -0.130 4.594 4.740 -0.026 0.000 0.261 37 N C -2.564 173.008 175.510 0.103 0.000 1.053 37 N CA 1.059 54.169 53.050 0.101 0.000 0.732 37 N CB -0.046 38.500 38.487 0.098 0.000 0.887 37 N HN 0.344 nan 8.380 nan 0.000 0.546 38 P HA 0.202 nan 4.420 nan 0.000 0.276 38 P C 0.458 177.826 177.300 0.113 0.000 1.244 38 P CA -0.400 62.750 63.100 0.083 0.000 0.801 38 P CB 0.685 32.419 31.700 0.056 0.000 1.006 39 I N 1.837 122.471 120.570 0.106 0.000 2.598 39 I HA -0.068 4.086 4.170 -0.026 0.000 0.284 39 I C 1.690 177.868 176.117 0.101 0.000 1.140 39 I CA 0.277 61.650 61.300 0.120 0.000 1.420 39 I CB 0.621 38.700 38.000 0.130 0.000 1.387 39 I HN 0.207 nan 8.210 nan 0.000 0.553 40 V N 4.154 124.144 119.914 0.128 0.000 3.645 40 V HA 0.249 4.354 4.120 -0.026 0.000 0.275 40 V C -0.229 175.964 176.094 0.164 0.000 1.356 40 V CA -0.066 62.307 62.300 0.121 0.000 1.051 40 V CB -0.398 31.497 31.823 0.120 0.000 0.828 40 V HN 0.670 nan 8.190 nan 0.000 0.441 41 Y N -0.224 120.106 120.300 0.050 0.000 2.479 41 Y HA 0.757 5.291 4.550 -0.025 0.000 0.338 41 Y C -1.482 174.462 175.900 0.073 0.000 1.055 41 Y CA -1.161 56.964 58.100 0.042 0.000 1.023 41 Y CB 2.222 40.689 38.460 0.010 0.000 1.287 41 Y HN -0.034 nan 8.280 nan 0.000 0.447 42 V N 7.130 126.407 119.914 -1.061 0.000 2.808 42 V HA 0.489 4.593 4.120 -0.026 0.000 0.308 42 V C -1.479 174.045 176.094 -0.950 0.000 1.099 42 V CA -0.677 61.166 62.300 -0.761 0.000 0.920 42 V CB 1.770 33.513 31.823 -0.134 0.000 1.014 42 V HN 0.994 nan 8.190 nan 0.000 0.425 43 N N 5.484 123.887 118.700 -0.495 0.000 2.445 43 N HA 0.213 4.937 4.740 -0.026 0.000 0.264 43 N C 0.509 176.017 175.510 -0.003 0.000 1.227 43 N CA -0.343 52.636 53.050 -0.119 0.000 0.963 43 N CB 0.818 39.363 38.487 0.097 0.000 1.188 43 N HN 0.602 nan 8.380 nan 0.000 0.491 44 Q N 0.422 120.243 119.800 0.035 0.000 2.226 44 Q HA -0.028 4.297 4.340 -0.026 0.000 0.204 44 Q C 1.824 177.858 176.000 0.056 0.000 0.975 44 Q CA 1.673 57.499 55.803 0.039 0.000 0.866 44 Q CB -1.031 27.725 28.738 0.030 0.000 0.915 44 Q HN 0.908 nan 8.270 nan 0.000 0.440 45 G N 0.187 109.030 108.800 0.072 0.000 2.476 45 G HA2 -0.278 3.666 3.960 -0.026 0.000 0.218 45 G HA3 -0.278 3.666 3.960 -0.026 0.000 0.218 45 G C 1.215 176.211 174.900 0.160 0.000 1.164 45 G CA 0.651 45.804 45.100 0.089 0.000 0.768 45 G HN 0.317 nan 8.290 nan 0.000 0.560 46 F N 0.959 120.900 119.950 -0.015 0.000 2.206 46 F HA 0.063 4.572 4.527 -0.029 0.000 0.298 46 F C 2.765 178.576 175.800 0.018 0.000 1.090 46 F CA 0.184 58.184 58.000 -0.001 0.000 1.323 46 F CB -0.390 38.615 39.000 0.009 0.000 1.028 46 F HN 0.004 nan 8.300 nan 0.000 0.492 47 V N 0.156 120.113 119.914 0.072 0.000 2.282 47 V HA -0.367 3.737 4.120 -0.026 0.000 0.249 47 V C 2.269 178.337 176.094 -0.044 0.000 1.057 47 V CA 2.384 64.686 62.300 0.003 0.000 1.032 47 V CB -0.787 31.052 31.823 0.026 0.000 0.645 47 V HN 0.340 nan 8.190 nan 0.000 0.447 48 Q N -1.107 118.677 119.800 -0.026 0.000 2.119 48 Q HA -0.169 4.155 4.340 -0.026 0.000 0.201 48 Q C 2.233 178.164 176.000 -0.115 0.000 0.972 48 Q CA 1.831 57.604 55.803 -0.049 0.000 0.847 48 Q CB -0.250 28.480 28.738 -0.013 0.000 0.903 48 Q HN 0.647 nan 8.270 nan 0.000 0.433 49 M N 0.463 119.983 119.600 -0.134 0.000 2.117 49 M HA -0.154 4.310 4.480 -0.026 0.000 0.262 49 M C 1.831 177.852 176.300 -0.465 0.000 1.065 49 M CA 1.976 57.107 55.300 -0.280 0.000 1.114 49 M CB 0.029 32.532 32.600 -0.161 0.000 1.361 49 M HN 0.300 nan 8.290 nan 0.000 0.408 50 T N -4.045 110.277 114.554 -0.387 0.000 3.037 50 T HA 0.352 4.686 4.350 -0.026 0.000 0.251 50 T C 1.407 176.008 174.700 -0.165 0.000 1.079 50 T CA 0.616 62.548 62.100 -0.279 0.000 1.067 50 T CB 0.271 68.990 68.868 -0.249 0.000 0.948 50 T HN 0.653 nan 8.240 nan 0.000 0.496 51 G N 0.554 109.246 108.800 -0.179 0.000 2.179 51 G HA2 -0.242 3.702 3.960 -0.026 0.000 0.260 51 G HA3 -0.242 3.702 3.960 -0.026 0.000 0.260 51 G C -0.191 174.542 174.900 -0.278 0.000 0.977 51 G CA 0.123 45.089 45.100 -0.224 0.000 0.641 51 G HN 0.634 nan 8.290 nan 0.000 0.533 52 Y N 1.210 121.484 120.300 -0.044 0.000 2.323 52 Y HA 0.577 5.110 4.550 -0.028 0.000 0.331 52 Y C 0.865 176.756 175.900 -0.016 0.000 1.092 52 Y CA -0.968 57.136 58.100 0.006 0.000 1.150 52 Y CB 0.893 39.410 38.460 0.095 0.000 1.200 52 Y HN 0.014 nan 8.280 nan 0.000 0.472 53 E N 0.641 120.920 120.200 0.131 0.000 2.404 53 E HA -0.058 4.276 4.350 -0.026 0.000 0.261 53 E C 1.238 177.881 176.600 0.070 0.000 1.074 53 E CA 0.214 56.657 56.400 0.072 0.000 0.917 53 E CB 1.112 30.837 29.700 0.042 0.000 0.965 53 E HN 0.806 nan 8.360 nan 0.000 0.433 54 T N 1.679 116.257 114.554 0.039 0.000 2.649 54 T HA -0.215 4.119 4.350 -0.026 0.000 0.268 54 T C 1.073 175.779 174.700 0.010 0.000 1.036 54 T CA 1.706 63.819 62.100 0.022 0.000 1.157 54 T CB 0.126 69.000 68.868 0.010 0.000 0.861 54 T HN 0.271 nan 8.240 nan 0.000 0.445 55 E N 0.655 120.860 120.200 0.008 0.000 2.427 55 E HA 0.015 4.350 4.350 -0.026 0.000 0.196 55 E C 1.873 178.453 176.600 -0.033 0.000 1.028 55 E CA 0.508 56.902 56.400 -0.009 0.000 0.864 55 E CB -0.110 29.588 29.700 -0.003 0.000 0.813 55 E HN 0.728 nan 8.360 nan 0.000 0.514 56 E N -0.158 120.034 120.200 -0.013 0.000 2.489 56 E HA 0.098 4.433 4.350 -0.026 0.000 0.193 56 E C 1.459 177.918 176.600 -0.235 0.000 1.057 56 E CA 0.057 56.423 56.400 -0.055 0.000 0.866 56 E CB 0.369 30.146 29.700 0.129 0.000 0.916 56 E HN 0.246 nan 8.360 nan 0.000 0.500 57 I N -0.035 120.446 120.570 -0.148 0.000 3.366 57 I HA 0.019 4.173 4.170 -0.026 0.000 0.267 57 I C 0.668 176.710 176.117 -0.124 0.000 1.149 57 I CA -0.120 61.082 61.300 -0.164 0.000 1.436 57 I CB 0.395 38.444 38.000 0.082 0.000 1.379 57 I HN -0.040 nan 8.210 nan 0.000 0.460 58 L N 2.324 123.513 121.223 -0.055 0.000 2.578 58 L HA 0.051 4.376 4.340 -0.026 0.000 0.279 58 L C 1.287 178.123 176.870 -0.057 0.000 1.227 58 L CA 1.147 55.971 54.840 -0.027 0.000 0.900 58 L CB -0.067 41.986 42.059 -0.009 0.000 1.144 58 L HN 0.616 nan 8.230 nan 0.000 0.496 59 G N 2.230 111.014 108.800 -0.026 0.000 2.217 59 G HA2 -0.234 3.711 3.960 -0.026 0.000 0.246 59 G HA3 -0.234 3.711 3.960 -0.026 0.000 0.246 59 G C 0.280 175.143 174.900 -0.061 0.000 0.990 59 G CA -0.223 44.856 45.100 -0.034 0.000 0.627 59 G HN 0.544 nan 8.290 nan 0.000 0.522 60 K N 0.679 121.012 120.400 -0.112 0.000 2.098 60 K HA 0.381 4.685 4.320 -0.026 0.000 0.258 60 K C -0.001 176.606 176.600 0.011 0.000 0.973 60 K CA -0.819 55.384 56.287 -0.141 0.000 0.898 60 K CB 0.916 33.135 32.500 -0.469 0.000 1.057 60 K HN 0.151 nan 8.250 nan 0.000 0.447 61 N N 1.130 119.862 118.700 0.054 0.000 2.513 61 N HA -0.058 4.666 4.740 -0.026 0.000 0.268 61 N C 0.822 176.483 175.510 0.252 0.000 1.180 61 N CA 0.028 53.147 53.050 0.116 0.000 0.948 61 N CB 0.985 39.518 38.487 0.077 0.000 1.083 61 N HN 0.625 nan 8.380 nan 0.000 0.455 62 C N 4.339 123.775 119.300 0.228 0.000 2.400 62 C HA -0.107 4.338 4.460 -0.026 0.000 0.291 62 C C 2.570 177.627 174.990 0.112 0.000 1.372 62 C CA 0.793 59.958 59.018 0.246 0.000 1.800 62 C CB -1.299 26.532 27.740 0.150 0.000 1.869 62 C HN 0.874 nan 8.230 nan 0.000 0.533 63 R N 0.714 121.275 120.500 0.101 0.000 2.249 63 R HA -0.165 4.160 4.340 -0.026 0.000 0.230 63 R C 1.916 178.232 176.300 0.027 0.000 1.121 63 R CA 2.119 58.239 56.100 0.034 0.000 0.997 63 R CB -1.209 29.112 30.300 0.034 0.000 0.867 63 R HN 0.638 nan 8.270 nan 0.000 0.465 64 F N 0.637 120.563 119.950 -0.039 0.000 2.373 64 F HA 0.007 4.519 4.527 -0.024 0.000 0.300 64 F C 1.244 177.016 175.800 -0.046 0.000 1.080 64 F CA 0.714 58.671 58.000 -0.071 0.000 1.417 64 F CB -0.241 38.673 39.000 -0.142 0.000 1.070 64 F HN -0.051 nan 8.300 nan 0.000 0.546 65 L N 0.078 120.896 121.223 -0.675 0.000 2.554 65 L HA 0.094 4.418 4.340 -0.026 0.000 0.226 65 L C 1.060 177.867 176.870 -0.105 0.000 1.137 65 L CA 0.104 54.661 54.840 -0.471 0.000 0.863 65 L CB -0.617 41.154 42.059 -0.479 0.000 0.985 65 L HN 0.241 nan 8.230 nan 0.000 0.451 66 Q N -0.558 119.201 119.800 -0.067 0.000 2.317 66 Q HA 0.513 4.837 4.340 -0.026 0.000 0.229 66 Q C 0.327 176.336 176.000 0.015 0.000 0.984 66 Q CA 0.192 56.005 55.803 0.016 0.000 0.911 66 Q CB 1.383 30.106 28.738 -0.025 0.000 1.217 66 Q HN 0.195 nan 8.270 nan 0.000 0.501 67 G N -0.332 108.459 108.800 -0.015 0.000 2.677 67 G HA2 0.081 4.025 3.960 -0.026 0.000 0.283 67 G HA3 0.081 4.025 3.960 -0.026 0.000 0.283 67 G C -0.290 174.421 174.900 -0.315 0.000 1.221 67 G CA -0.494 44.339 45.100 -0.445 0.000 0.851 67 G HN 0.545 nan 8.290 nan 0.000 0.504 68 K N -0.758 119.333 120.400 -0.516 0.000 2.063 68 K HA -0.101 4.204 4.320 -0.026 0.000 0.208 68 K C 1.460 177.822 176.600 -0.396 0.000 1.048 68 K CA 1.760 57.782 56.287 -0.442 0.000 0.928 68 K CB -0.207 31.952 32.500 -0.569 0.000 0.713 68 K HN 0.566 nan 8.250 nan 0.000 0.442 69 H N -0.703 118.409 119.070 0.070 0.000 2.505 69 H HA 0.148 4.696 4.556 -0.013 0.000 0.286 69 H C -0.606 174.711 175.328 -0.019 0.000 1.072 69 H CA -0.386 55.683 56.048 0.034 0.000 1.141 69 H CB 0.834 30.610 29.762 0.024 0.000 1.550 69 H HN -0.017 nan 8.280 nan 0.000 0.547 70 T N 1.492 116.095 114.554 0.081 0.000 2.853 70 T HA -0.085 4.250 4.350 -0.026 0.000 0.298 70 T C 0.283 174.994 174.700 0.018 0.000 0.978 70 T CA -0.115 61.990 62.100 0.007 0.000 1.152 70 T CB 0.516 69.388 68.868 0.006 0.000 0.914 70 T HN 0.289 nan 8.240 nan 0.000 0.539 71 D N 4.933 125.349 120.400 0.027 0.000 2.346 71 D HA 0.069 4.694 4.640 -0.026 0.000 0.260 71 D C -0.935 175.381 176.300 0.027 0.000 1.252 71 D CA -2.214 51.814 54.000 0.047 0.000 0.895 71 D CB 1.233 42.081 40.800 0.079 0.000 1.097 71 D HN 0.200 nan 8.370 nan 0.000 0.489 72 P HA -0.162 nan 4.420 nan 0.000 0.218 72 P C 1.031 178.336 177.300 0.009 0.000 1.148 72 P CA 0.894 63.998 63.100 0.007 0.000 0.822 72 P CB 0.199 31.901 31.700 0.004 0.000 0.784 73 A N 0.512 123.342 122.820 0.017 0.000 1.972 73 A HA -0.167 4.138 4.320 -0.026 0.000 0.219 73 A C 2.229 179.822 177.584 0.015 0.000 1.169 73 A CA 1.406 53.452 52.037 0.016 0.000 0.635 73 A CB -0.802 18.210 19.000 0.021 0.000 0.810 73 A HN 0.080 nan 8.150 nan 0.000 0.446 74 E N -0.235 119.978 120.200 0.022 0.000 2.170 74 E HA -0.038 4.296 4.350 -0.026 0.000 0.191 74 E C 2.199 178.802 176.600 0.005 0.000 0.981 74 E CA 0.951 57.364 56.400 0.021 0.000 0.830 74 E CB -0.509 29.217 29.700 0.042 0.000 0.775 74 E HN 0.391 nan 8.360 nan 0.000 0.470 75 V N 2.273 122.188 119.914 0.001 0.000 2.287 75 V HA -0.267 3.838 4.120 -0.026 0.000 0.248 75 V C 1.895 177.980 176.094 -0.016 0.000 1.053 75 V CA 2.072 64.365 62.300 -0.012 0.000 1.027 75 V CB -0.520 31.296 31.823 -0.012 0.000 0.646 75 V HN 0.112 nan 8.190 nan 0.000 0.447 76 D N 0.348 120.742 120.400 -0.009 0.000 2.116 76 D HA -0.167 4.458 4.640 -0.026 0.000 0.193 76 D C 2.068 178.360 176.300 -0.013 0.000 0.998 76 D CA 1.437 55.431 54.000 -0.010 0.000 0.836 76 D CB -0.454 40.343 40.800 -0.004 0.000 0.951 76 D HN 0.387 nan 8.370 nan 0.000 0.449 77 N N 0.195 118.890 118.700 -0.009 0.000 2.244 77 N HA -0.070 4.655 4.740 -0.026 0.000 0.183 77 N C 2.059 177.557 175.510 -0.020 0.000 1.016 77 N CA 0.347 53.392 53.050 -0.009 0.000 0.866 77 N CB -0.171 38.315 38.487 -0.001 0.000 0.980 77 N HN 0.321 nan 8.380 nan 0.000 0.430 78 I N 0.784 121.336 120.570 -0.029 0.000 2.179 78 I HA -0.214 3.940 4.170 -0.026 0.000 0.242 78 I C 2.638 178.708 176.117 -0.077 0.000 1.088 78 I CA 0.888 62.155 61.300 -0.055 0.000 1.357 78 I CB -0.202 37.763 38.000 -0.058 0.000 1.051 78 I HN 0.076 nan 8.210 nan 0.000 0.409 79 R N 0.568 121.031 120.500 -0.061 0.000 2.083 79 R HA -0.178 4.147 4.340 -0.026 0.000 0.237 79 R C 2.309 178.578 176.300 -0.052 0.000 1.137 79 R CA 2.245 58.307 56.100 -0.064 0.000 0.951 79 R CB -0.362 29.914 30.300 -0.040 0.000 0.851 79 R HN 0.288 nan 8.270 nan 0.000 0.434 80 T N 0.763 115.298 114.554 -0.031 0.000 2.652 80 T HA -0.152 4.182 4.350 -0.026 0.000 0.267 80 T C 1.836 176.528 174.700 -0.013 0.000 1.039 80 T CA 1.545 63.635 62.100 -0.016 0.000 1.153 80 T CB -0.441 68.422 68.868 -0.008 0.000 0.863 80 T HN 0.486 nan 8.240 nan 0.000 0.428 81 A N 1.379 124.188 122.820 -0.019 0.000 1.903 81 A HA -0.118 4.186 4.320 -0.026 0.000 0.219 81 A C 2.344 179.924 177.584 -0.007 0.000 1.191 81 A CA 1.615 53.647 52.037 -0.008 0.000 0.638 81 A CB -1.044 17.945 19.000 -0.017 0.000 0.823 81 A HN 0.501 nan 8.150 nan 0.000 0.451 82 L N -1.277 119.891 121.223 -0.092 0.000 2.046 82 L HA -0.251 4.073 4.340 -0.026 0.000 0.208 82 L C 2.910 179.798 176.870 0.030 0.000 1.077 82 L CA 1.652 56.381 54.840 -0.185 0.000 0.747 82 L CB -0.702 41.069 42.059 -0.480 0.000 0.896 82 L HN 0.509 nan 8.230 nan 0.000 0.432 83 Q N -0.063 119.742 119.800 0.008 0.000 2.135 83 Q HA -0.183 4.142 4.340 -0.026 0.000 0.204 83 Q C 1.430 177.469 176.000 0.066 0.000 0.981 83 Q CA 1.412 57.241 55.803 0.044 0.000 0.856 83 Q CB -0.048 28.700 28.738 0.017 0.000 0.902 83 Q HN 0.487 nan 8.270 nan 0.000 0.425 84 N N 0.075 118.811 118.700 0.059 0.000 2.280 84 N HA 0.049 4.774 4.740 -0.026 0.000 0.192 84 N C -0.663 174.895 175.510 0.080 0.000 1.109 84 N CA 0.215 53.298 53.050 0.056 0.000 0.855 84 N CB 0.578 39.087 38.487 0.036 0.000 0.974 84 N HN 0.111 nan 8.380 nan 0.000 0.482 85 K N 0.840 121.325 120.400 0.142 0.000 3.148 85 K HA -0.159 4.146 4.320 -0.026 0.000 0.267 85 K C -0.792 175.883 176.600 0.126 0.000 0.996 85 K CA 0.667 57.067 56.287 0.188 0.000 0.737 85 K CB -0.843 31.721 32.500 0.107 0.000 1.308 85 K HN 0.201 nan 8.250 nan 0.000 0.470 86 E N 0.433 120.699 120.200 0.110 0.000 2.179 86 E HA 0.288 4.622 4.350 -0.026 0.000 0.275 86 E C -2.445 174.203 176.600 0.080 0.000 0.945 86 E CA -2.402 54.042 56.400 0.073 0.000 0.792 86 E CB 1.446 31.173 29.700 0.046 0.000 1.125 86 E HN -0.043 nan 8.360 nan 0.000 0.397 87 P HA 0.059 nan 4.420 nan 0.000 0.268 87 P C -0.702 176.623 177.300 0.041 0.000 1.205 87 P CA -0.087 63.051 63.100 0.064 0.000 0.771 87 P CB 0.696 32.426 31.700 0.050 0.000 0.858 88 V N 3.146 123.080 119.914 0.034 0.000 2.841 88 V HA 0.564 4.668 4.120 -0.026 0.000 0.310 88 V C -0.962 175.140 176.094 0.014 0.000 1.090 88 V CA -0.232 62.077 62.300 0.016 0.000 0.930 88 V CB 2.616 34.441 31.823 0.002 0.000 1.014 88 V HN 0.513 nan 8.190 nan 0.000 0.425 89 T N 4.949 119.510 114.554 0.011 0.000 2.848 89 T HA 0.720 5.055 4.350 -0.026 0.000 0.285 89 T C -1.194 173.513 174.700 0.011 0.000 0.995 89 T CA -0.392 61.715 62.100 0.011 0.000 0.970 89 T CB 1.508 70.382 68.868 0.010 0.000 0.976 89 T HN 0.813 nan 8.240 nan 0.000 0.441 90 V N 2.903 122.827 119.914 0.017 0.000 3.048 90 V HA 0.456 4.561 4.120 -0.026 0.000 0.303 90 V C -1.670 174.454 176.094 0.049 0.000 1.214 90 V CA -0.744 61.572 62.300 0.026 0.000 0.984 90 V CB 2.481 34.320 31.823 0.025 0.000 1.054 90 V HN 0.883 nan 8.190 nan 0.000 0.430 91 Q N 4.663 124.503 119.800 0.066 0.000 2.278 91 Q HA 0.608 4.933 4.340 -0.026 0.000 0.257 91 Q C -0.906 175.273 176.000 0.299 0.000 0.928 91 Q CA -0.248 55.645 55.803 0.149 0.000 0.932 91 Q CB 2.453 31.206 28.738 0.025 0.000 1.221 91 Q HN 0.686 nan 8.270 nan 0.000 0.434 92 I N 1.459 122.196 120.570 0.278 0.000 2.730 92 I HA 0.208 4.363 4.170 -0.026 0.000 0.298 92 I C -0.884 175.116 176.117 -0.195 0.000 1.089 92 I CA -0.770 60.597 61.300 0.113 0.000 1.041 92 I CB 2.258 40.260 38.000 0.003 0.000 1.235 92 I HN 0.554 nan 8.210 nan 0.000 0.423 93 Q N 5.542 125.028 119.800 -0.525 0.000 2.296 93 Q HA 0.319 4.643 4.340 -0.026 0.000 0.262 93 Q C -1.049 174.548 176.000 -0.672 0.000 0.981 93 Q CA 0.100 55.359 55.803 -0.907 0.000 0.905 93 Q CB 0.988 29.184 28.738 -0.904 0.000 1.186 93 Q HN 0.569 nan 8.270 nan 0.000 0.399 94 N N 1.093 119.190 118.700 -1.005 0.000 2.509 94 N HA 0.508 5.232 4.740 -0.026 0.000 0.280 94 N C -1.653 173.263 175.510 -0.989 0.000 1.306 94 N CA -0.613 51.919 53.050 -0.864 0.000 0.782 94 N CB 1.501 39.349 38.487 -1.065 0.000 1.493 94 N HN 0.348 nan 8.380 nan 0.000 0.498 95 Y N 0.546 120.735 120.300 -0.184 0.000 2.406 95 Y HA 0.322 4.851 4.550 -0.035 0.000 0.340 95 Y C -0.083 175.946 175.900 0.216 0.000 0.975 95 Y CA -0.904 57.219 58.100 0.039 0.000 1.056 95 Y CB 1.503 39.955 38.460 -0.013 0.000 1.210 95 Y HN 0.138 nan 8.280 nan 0.000 0.448 96 K N 1.736 122.338 120.400 0.336 0.000 2.149 96 K HA 0.114 4.418 4.320 -0.026 0.000 0.245 96 K C 1.072 177.700 176.600 0.047 0.000 1.024 96 K CA -0.646 55.735 56.287 0.157 0.000 0.899 96 K CB 0.958 33.457 32.500 -0.001 0.000 1.038 96 K HN 0.670 nan 8.250 nan 0.000 0.496 97 K N 1.384 121.575 120.400 -0.348 0.000 2.113 97 K HA -0.215 4.090 4.320 -0.026 0.000 0.208 97 K C 1.046 177.530 176.600 -0.193 0.000 1.047 97 K CA 2.339 58.280 56.287 -0.577 0.000 0.928 97 K CB -0.085 31.738 32.500 -1.128 0.000 0.716 97 K HN 0.654 nan 8.250 nan 0.000 0.446 98 D N -1.588 118.732 120.400 -0.133 0.000 2.349 98 D HA 0.025 4.650 4.640 -0.026 0.000 0.224 98 D C 1.046 177.352 176.300 0.010 0.000 1.029 98 D CA 0.849 54.816 54.000 -0.055 0.000 0.879 98 D CB 0.243 41.010 40.800 -0.055 0.000 0.906 98 D HN 0.441 nan 8.370 nan 0.000 0.528 99 G N -0.751 108.086 108.800 0.061 0.000 2.194 99 G HA2 -0.262 3.682 3.960 -0.026 0.000 0.236 99 G HA3 -0.262 3.682 3.960 -0.026 0.000 0.236 99 G C 0.430 175.451 174.900 0.202 0.000 0.987 99 G CA 0.163 45.341 45.100 0.130 0.000 0.635 99 G HN 0.442 nan 8.290 nan 0.000 0.520 100 T N 3.227 117.859 114.554 0.130 0.000 2.867 100 T HA 0.422 4.757 4.350 -0.026 0.000 0.297 100 T C 0.771 175.530 174.700 0.097 0.000 0.989 100 T CA 0.290 62.453 62.100 0.105 0.000 1.159 100 T CB 0.991 69.890 68.868 0.052 0.000 0.928 100 T HN 0.354 nan 8.240 nan 0.000 0.538 101 M N 5.184 124.772 119.600 -0.019 0.000 2.233 101 M HA 0.448 4.912 4.480 -0.026 0.000 0.350 101 M C -0.965 175.253 176.300 -0.137 0.000 1.176 101 M CA -0.461 54.620 55.300 -0.366 0.000 1.150 101 M CB -0.182 32.153 32.600 -0.442 0.000 1.530 101 M HN 0.654 nan 8.290 nan 0.000 0.459 102 F N 2.656 122.346 119.950 -0.433 0.000 2.613 102 F HA 0.584 5.103 4.527 -0.013 0.000 0.310 102 F C -2.189 173.436 175.800 -0.291 0.000 1.085 102 F CA -1.625 56.224 58.000 -0.252 0.000 0.945 102 F CB 0.493 39.420 39.000 -0.121 0.000 1.298 102 F HN 0.569 nan 8.300 nan 0.000 0.455 103 W N 3.004 124.268 121.300 -0.059 0.000 2.345 103 W HA 0.372 5.020 4.660 -0.019 0.000 0.308 103 W C 0.079 176.577 176.519 -0.036 0.000 1.273 103 W CA -0.107 57.160 57.345 -0.130 0.000 1.243 103 W CB 0.917 30.347 29.460 -0.050 0.000 1.260 103 W HN 0.549 nan 8.180 nan 0.000 0.509 104 N N 3.785 122.531 118.700 0.077 0.000 2.476 104 N HA 0.048 4.772 4.740 -0.026 0.000 0.257 104 N C -1.032 174.573 175.510 0.157 0.000 0.970 104 N CA -0.419 52.713 53.050 0.137 0.000 0.938 104 N CB 1.004 39.448 38.487 -0.071 0.000 1.144 104 N HN 0.518 nan 8.380 nan 0.000 0.500 105 E N 3.829 124.126 120.200 0.161 0.000 2.105 105 E HA 0.136 4.470 4.350 -0.026 0.000 0.285 105 E C -1.017 175.627 176.600 0.074 0.000 1.055 105 E CA -0.607 55.852 56.400 0.099 0.000 0.843 105 E CB 0.459 30.199 29.700 0.067 0.000 1.067 105 E HN 0.424 nan 8.360 nan 0.000 0.398 106 L N 5.904 127.158 121.223 0.052 0.000 2.296 106 L HA 0.380 4.704 4.340 -0.026 0.000 0.286 106 L C -1.002 175.876 176.870 0.014 0.000 1.023 106 L CA -0.434 54.421 54.840 0.025 0.000 0.812 106 L CB 1.416 43.486 42.059 0.019 0.000 1.223 106 L HN 0.476 nan 8.230 nan 0.000 0.421 107 N N 6.217 124.921 118.700 0.007 0.000 2.372 107 N HA 0.429 5.153 4.740 -0.026 0.000 0.285 107 N C -1.525 173.996 175.510 0.018 0.000 1.008 107 N CA -0.411 52.648 53.050 0.014 0.000 0.880 107 N CB 1.367 39.864 38.487 0.017 0.000 1.239 107 N HN 0.694 nan 8.380 nan 0.000 0.484 108 I N 1.739 122.326 120.570 0.029 0.000 2.433 108 I HA 0.231 4.386 4.170 -0.026 0.000 0.292 108 I C -0.740 175.440 176.117 0.105 0.000 1.001 108 I CA -0.786 60.549 61.300 0.059 0.000 1.119 108 I CB 1.916 39.926 38.000 0.016 0.000 1.289 108 I HN 0.449 nan 8.210 nan 0.000 0.438 109 D N 8.222 128.713 120.400 0.152 0.000 2.492 109 D HA 0.400 5.024 4.640 -0.026 0.000 0.248 109 D C -2.616 173.815 176.300 0.219 0.000 1.101 109 D CA -1.952 52.136 54.000 0.147 0.000 0.840 109 D CB 2.158 43.011 40.800 0.088 0.000 1.209 109 D HN 0.081 nan 8.370 nan 0.000 0.524 110 P HA 0.292 nan 4.420 nan 0.000 0.275 110 P C -0.795 176.478 177.300 -0.044 0.000 1.227 110 P CA -0.409 62.717 63.100 0.043 0.000 0.781 110 P CB 0.929 32.674 31.700 0.075 0.000 0.906 111 M N -0.474 119.044 119.600 -0.136 0.000 2.813 111 M HA 0.604 5.069 4.480 -0.026 0.000 0.270 111 M C -1.152 175.120 176.300 -0.047 0.000 1.267 111 M CA -0.497 54.773 55.300 -0.050 0.000 0.822 111 M CB 1.733 34.337 32.600 0.007 0.000 1.671 111 M HN 0.076 nan 8.290 nan 0.000 0.468 112 E N 0.216 120.418 120.200 0.003 0.000 2.248 112 E HA 0.675 5.010 4.350 -0.026 0.000 0.267 112 E C -0.527 176.126 176.600 0.089 0.000 0.877 112 E CA -0.524 55.899 56.400 0.038 0.000 0.759 112 E CB 2.628 32.322 29.700 -0.011 0.000 1.182 112 E HN 0.729 nan 8.360 nan 0.000 0.418 113 I N 0.680 121.361 120.570 0.186 0.000 4.412 113 I HA 0.035 4.189 4.170 -0.026 0.000 0.236 113 I C 0.895 177.065 176.117 0.087 0.000 1.046 113 I CA -0.178 61.182 61.300 0.100 0.000 1.677 113 I CB 0.275 38.270 38.000 -0.008 0.000 1.542 113 I HN 0.382 nan 8.210 nan 0.000 0.459 114 E N 1.757 122.043 120.200 0.143 0.000 2.422 114 E HA -0.025 4.309 4.350 -0.026 0.000 0.267 114 E C -0.616 176.017 176.600 0.055 0.000 1.466 114 E CA 0.097 56.545 56.400 0.080 0.000 1.767 114 E CB -0.862 28.892 29.700 0.089 0.000 1.471 114 E HN 0.198 nan 8.360 nan 0.000 0.446 115 D N 0.641 121.063 120.400 0.037 0.000 2.792 115 D HA -0.239 4.385 4.640 -0.026 0.000 0.231 115 D C -0.515 175.782 176.300 -0.005 0.000 1.160 115 D CA 1.078 55.085 54.000 0.011 0.000 0.697 115 D CB -0.234 40.566 40.800 0.002 0.000 1.070 115 D HN 0.409 nan 8.370 nan 0.000 0.426 116 K N -0.344 120.064 120.400 0.014 0.000 2.318 116 K HA 0.383 4.687 4.320 -0.026 0.000 0.249 116 K C -0.131 176.321 176.600 -0.247 0.000 0.942 116 K CA -0.596 55.630 56.287 -0.102 0.000 0.808 116 K CB 1.755 34.212 32.500 -0.072 0.000 1.189 116 K HN -0.179 nan 8.250 nan 0.000 0.428 117 T N 1.943 116.231 114.554 -0.444 0.000 2.869 117 T HA 0.335 4.670 4.350 -0.026 0.000 0.295 117 T C -0.664 173.462 174.700 -0.955 0.000 0.987 117 T CA -0.129 61.660 62.100 -0.519 0.000 1.109 117 T CB 0.107 68.697 68.868 -0.463 0.000 0.932 117 T HN 0.286 nan 8.240 nan 0.000 0.518 118 Y N 0.231 120.337 120.300 -0.323 0.000 2.634 118 Y HA 0.665 5.199 4.550 -0.027 0.000 0.340 118 Y C -0.677 174.928 175.900 -0.492 0.000 1.058 118 Y CA -1.720 56.210 58.100 -0.282 0.000 1.081 118 Y CB 1.465 39.864 38.460 -0.102 0.000 1.295 118 Y HN 0.523 nan 8.280 nan 0.000 0.487 119 F N 0.573 120.630 119.950 0.177 0.000 2.482 119 F HA 0.635 5.150 4.527 -0.020 0.000 0.331 119 F C -0.628 175.233 175.800 0.102 0.000 1.115 119 F CA -1.128 56.934 58.000 0.103 0.000 0.955 119 F CB 1.533 40.573 39.000 0.066 0.000 1.136 119 F HN -0.029 nan 8.300 nan 0.000 0.452 120 V N 2.441 122.501 119.914 0.244 0.000 2.398 120 V HA 0.774 4.878 4.120 -0.026 0.000 0.286 120 V C 0.213 176.380 176.094 0.121 0.000 1.026 120 V CA -0.697 61.695 62.300 0.153 0.000 0.868 120 V CB 1.409 33.291 31.823 0.098 0.000 0.982 120 V HN 0.895 nan 8.190 nan 0.000 0.443 121 G N 4.479 113.318 108.800 0.067 0.000 2.461 121 G HA2 0.773 4.718 3.960 -0.026 0.000 0.323 121 G HA3 0.773 4.718 3.960 -0.026 0.000 0.323 121 G C -1.118 173.742 174.900 -0.067 0.000 1.229 121 G CA -0.538 44.559 45.100 -0.005 0.000 0.941 121 G HN 0.598 nan 8.290 nan 0.000 0.477 122 I N 1.082 121.616 120.570 -0.060 0.000 2.436 122 I HA 0.324 4.479 4.170 -0.026 0.000 0.289 122 I C -0.683 175.385 176.117 -0.081 0.000 1.010 122 I CA -0.666 60.592 61.300 -0.070 0.000 1.098 122 I CB 2.333 40.325 38.000 -0.015 0.000 1.266 122 I HN 0.299 nan 8.210 nan 0.000 0.434 123 Q N 4.722 124.450 119.800 -0.120 0.000 2.353 123 Q HA 0.500 4.824 4.340 -0.026 0.000 0.268 123 Q C -1.320 174.727 176.000 0.077 0.000 1.045 123 Q CA -0.625 55.163 55.803 -0.025 0.000 0.811 123 Q CB 2.201 30.876 28.738 -0.105 0.000 1.305 123 Q HN 0.463 nan 8.270 nan 0.000 0.447 124 N N 0.929 119.707 118.700 0.130 0.000 2.399 124 N HA 0.194 4.919 4.740 -0.026 0.000 0.284 124 N C -1.625 174.003 175.510 0.197 0.000 1.025 124 N CA -0.673 52.453 53.050 0.126 0.000 0.885 124 N CB 1.304 39.839 38.487 0.081 0.000 1.339 124 N HN 0.420 nan 8.380 nan 0.000 0.487 125 D N 3.530 124.028 120.400 0.163 0.000 2.416 125 D HA 0.063 4.688 4.640 -0.026 0.000 0.240 125 D C 0.925 177.298 176.300 0.121 0.000 1.250 125 D CA -0.135 53.972 54.000 0.179 0.000 0.967 125 D CB 0.267 41.041 40.800 -0.042 0.000 1.059 125 D HN 0.441 nan 8.370 nan 0.000 0.512 126 I N 2.429 123.109 120.570 0.184 0.000 2.493 126 I HA -0.185 3.970 4.170 -0.026 0.000 0.254 126 I C 2.103 178.281 176.117 0.101 0.000 1.160 126 I CA 0.756 62.124 61.300 0.113 0.000 1.445 126 I CB -1.064 36.996 38.000 0.100 0.000 1.086 126 I HN 0.310 nan 8.210 nan 0.000 0.433 127 T N 0.698 115.356 114.554 0.173 0.000 2.674 127 T HA -0.210 4.124 4.350 -0.026 0.000 0.265 127 T C 2.011 176.734 174.700 0.038 0.000 1.039 127 T CA 1.489 63.675 62.100 0.144 0.000 1.150 127 T CB -0.063 68.926 68.868 0.202 0.000 0.864 127 T HN 0.281 nan 8.240 nan 0.000 0.427 128 K N 0.661 121.035 120.400 -0.043 0.000 2.057 128 K HA -0.110 4.195 4.320 -0.026 0.000 0.206 128 K C 2.504 178.932 176.600 -0.286 0.000 1.050 128 K CA 1.248 57.394 56.287 -0.235 0.000 0.935 128 K CB -0.110 32.163 32.500 -0.380 0.000 0.715 128 K HN 0.277 nan 8.250 nan 0.000 0.439 129 Q N 0.701 120.406 119.800 -0.158 0.000 2.061 129 Q HA -0.182 4.142 4.340 -0.026 0.000 0.204 129 Q C 1.834 177.829 176.000 -0.008 0.000 0.984 129 Q CA 1.934 57.686 55.803 -0.085 0.000 0.846 129 Q CB 0.141 28.863 28.738 -0.027 0.000 0.902 129 Q HN 0.224 nan 8.270 nan 0.000 0.421 130 K N 0.091 120.495 120.400 0.006 0.000 2.063 130 K HA -0.197 4.108 4.320 -0.026 0.000 0.208 130 K C 1.989 178.630 176.600 0.068 0.000 1.048 130 K CA 1.651 57.957 56.287 0.032 0.000 0.928 130 K CB -0.036 32.480 32.500 0.026 0.000 0.713 130 K HN 0.283 nan 8.250 nan 0.000 0.442 131 E N -0.389 119.862 120.200 0.084 0.000 2.077 131 E HA -0.191 4.143 4.350 -0.026 0.000 0.193 131 E C 1.877 178.637 176.600 0.268 0.000 0.989 131 E CA 1.244 57.740 56.400 0.160 0.000 0.800 131 E CB -0.055 29.757 29.700 0.186 0.000 0.746 131 E HN 0.305 nan 8.360 nan 0.000 0.452 132 Y N 0.982 121.281 120.300 -0.001 0.000 2.337 132 Y HA -0.040 4.495 4.550 -0.024 0.000 0.293 132 Y C 1.949 177.839 175.900 -0.016 0.000 1.123 132 Y CA 0.583 58.673 58.100 -0.015 0.000 1.201 132 Y CB -0.240 38.203 38.460 -0.027 0.000 1.011 132 Y HN 0.071 nan 8.280 nan 0.000 0.545 133 E N -0.012 120.281 120.200 0.155 0.000 2.150 133 E HA -0.175 4.160 4.350 -0.026 0.000 0.193 133 E C 2.123 178.754 176.600 0.052 0.000 0.985 133 E CA 0.770 57.217 56.400 0.078 0.000 0.814 133 E CB 0.007 29.740 29.700 0.054 0.000 0.752 133 E HN 0.284 nan 8.360 nan 0.000 0.466 134 K N 0.804 121.240 120.400 0.060 0.000 2.155 134 K HA -0.075 4.230 4.320 -0.026 0.000 0.203 134 K C 2.044 178.659 176.600 0.024 0.000 1.052 134 K CA 0.489 56.799 56.287 0.038 0.000 0.948 134 K CB 0.104 32.628 32.500 0.041 0.000 0.728 134 K HN 0.107 nan 8.250 nan 0.000 0.448 135 L N 0.899 122.137 121.223 0.024 0.000 2.046 135 L HA -0.201 4.123 4.340 -0.026 0.000 0.208 135 L C 2.463 179.320 176.870 -0.022 0.000 1.077 135 L CA 0.562 55.394 54.840 -0.013 0.000 0.747 135 L CB -0.384 41.639 42.059 -0.059 0.000 0.896 135 L HN 0.217 nan 8.230 nan 0.000 0.432 136 L N 0.251 121.466 121.223 -0.014 0.000 2.027 136 L HA -0.205 4.120 4.340 -0.026 0.000 0.206 136 L C 2.472 179.338 176.870 -0.006 0.000 1.074 136 L CA 1.795 56.627 54.840 -0.015 0.000 0.745 136 L CB -0.507 41.547 42.059 -0.007 0.000 0.898 136 L HN 0.199 nan 8.230 nan 0.000 0.433 137 E N 0.075 120.276 120.200 0.003 0.000 2.068 137 E HA -0.300 4.034 4.350 -0.026 0.000 0.207 137 E C 1.858 178.457 176.600 -0.001 0.000 1.032 137 E CA 2.318 58.720 56.400 0.003 0.000 0.839 137 E CB -0.443 29.262 29.700 0.008 0.000 0.758 137 E HN 0.563 nan 8.360 nan 0.000 0.457 138 D N -0.698 119.701 120.400 -0.001 0.000 2.178 138 D HA -0.064 4.560 4.640 -0.026 0.000 0.202 138 D C 2.080 178.375 176.300 -0.008 0.000 0.974 138 D CA 1.137 55.135 54.000 -0.004 0.000 0.841 138 D CB -0.345 40.453 40.800 -0.003 0.000 0.953 138 D HN 0.125 nan 8.370 nan 0.000 0.478 139 S N 0.286 115.978 115.700 -0.013 0.000 2.356 139 S HA -0.074 4.380 4.470 -0.026 0.000 0.223 139 S C 2.032 176.625 174.600 -0.012 0.000 1.032 139 S CA 0.371 58.561 58.200 -0.016 0.000 1.005 139 S CB -0.209 62.977 63.200 -0.024 0.000 0.867 139 S HN 0.206 nan 8.310 nan 0.000 0.449 140 L N 1.010 122.227 121.223 -0.010 0.000 2.141 140 L HA -0.122 4.203 4.340 -0.026 0.000 0.209 140 L C 2.489 179.356 176.870 -0.006 0.000 1.094 140 L CA 1.121 55.957 54.840 -0.007 0.000 0.763 140 L CB -0.603 41.452 42.059 -0.006 0.000 0.908 140 L HN 0.304 nan 8.230 nan 0.000 0.437 141 T N -0.603 113.948 114.554 -0.005 0.000 2.652 141 T HA -0.253 4.081 4.350 -0.026 0.000 0.267 141 T C 1.613 176.310 174.700 -0.005 0.000 1.039 141 T CA 1.791 63.889 62.100 -0.004 0.000 1.153 141 T CB -0.190 68.677 68.868 -0.003 0.000 0.863 141 T HN 0.411 nan 8.240 nan 0.000 0.428 142 E N 0.595 120.792 120.200 -0.006 0.000 2.209 142 E HA -0.128 4.207 4.350 -0.026 0.000 0.196 142 E C 2.116 178.712 176.600 -0.006 0.000 0.993 142 E CA 1.041 57.437 56.400 -0.006 0.000 0.819 142 E CB -0.407 29.288 29.700 -0.008 0.000 0.745 142 E HN 0.706 nan 8.360 nan 0.000 0.477 143 I N -1.890 118.676 120.570 -0.007 0.000 2.394 143 I HA -0.057 4.097 4.170 -0.026 0.000 0.251 143 I C 0.973 177.087 176.117 -0.005 0.000 1.136 143 I CA 0.574 61.870 61.300 -0.006 0.000 1.425 143 I CB -0.406 37.590 38.000 -0.006 0.000 1.079 143 I HN -0.122 nan 8.210 nan 0.000 0.425 144 T N 0.000 114.552 114.554 -0.004 0.000 3.816 144 T HA 0.000 4.334 4.350 -0.026 0.000 0.228 144 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 144 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 144 T HN 0.000 nan 8.240 nan 0.000 0.658