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 3hz8_1_A DATA FIRST_RESID 23 DATA SEQUENCE PAGLVEGQNY TVLANPIPQQ QAGKVEVLEF FGYFCPHCAH LEPVLSKHAK DATA SEQUENCE SFKDDMYLRT EHVVWQKEML TLARLAAAVD MAAADSKDVA NSHIFDAMVN DATA SEQUENCE QKIKLQNPEV LKKWLGEQTA FDGKKVLAAY ESPESQARAD KMQELTETFQ DATA SEQUENCE IDGVPTVIVG GKYKVEFADW ESGMNTIDLL ADKVREEQKA AQ 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.298 177.300 -0.004 0.000 1.155 23 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 23 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 24 A N -0.336 122.481 122.820 -0.004 0.000 2.304 24 A HA 0.749 5.068 4.320 -0.001 0.000 0.301 24 A C 1.281 178.861 177.584 -0.007 0.000 1.132 24 A CA 0.814 52.847 52.037 -0.006 0.000 0.819 24 A CB 0.365 19.360 19.000 -0.008 0.000 1.094 24 A HN 2.026 nan 8.150 nan 0.000 0.492 25 G N 0.145 108.938 108.800 -0.012 0.000 2.547 25 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.271 25 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.271 25 G C -0.042 174.853 174.900 -0.008 0.000 1.209 25 G CA 0.102 45.189 45.100 -0.021 0.000 0.959 25 G HN 1.206 nan 8.290 nan 0.000 0.563 26 L N 0.353 121.566 121.223 -0.017 0.000 2.418 26 L HA 0.474 4.813 4.340 -0.001 0.000 0.274 26 L C 0.160 177.127 176.870 0.163 0.000 1.135 26 L CA -0.433 54.435 54.840 0.047 0.000 0.870 26 L CB 1.023 43.004 42.059 -0.130 0.000 1.154 26 L HN 0.410 nan 8.230 nan 0.000 0.462 27 V N 3.721 123.756 119.914 0.202 0.000 2.409 27 V HA 0.158 4.278 4.120 -0.001 0.000 0.290 27 V C 0.136 176.172 176.094 -0.096 0.000 1.017 27 V CA -0.750 61.595 62.300 0.075 0.000 0.841 27 V CB 1.602 33.432 31.823 0.012 0.000 1.003 27 V HN 0.708 nan 8.190 nan 0.000 0.426 28 E N 3.158 123.194 120.200 -0.273 0.000 2.415 28 E HA 0.345 4.694 4.350 -0.001 0.000 0.263 28 E C 1.309 177.689 176.600 -0.366 0.000 0.995 28 E CA 1.212 57.193 56.400 -0.698 0.000 0.915 28 E CB 0.563 29.970 29.700 -0.489 0.000 0.951 28 E HN 1.056 nan 8.360 nan 0.000 0.449 29 G N 3.439 112.018 108.800 -0.370 0.000 2.225 29 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.254 29 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.254 29 G C 0.801 175.626 174.900 -0.126 0.000 0.988 29 G CA 0.651 45.639 45.100 -0.187 0.000 0.625 29 G HN 0.616 nan 8.290 nan 0.000 0.527 30 Q N -0.380 119.342 119.800 -0.129 0.000 2.622 30 Q HA 0.139 4.478 4.340 -0.001 0.000 0.208 30 Q C 2.142 178.118 176.000 -0.041 0.000 0.911 30 Q CA 0.890 56.654 55.803 -0.065 0.000 0.893 30 Q CB 0.122 28.832 28.738 -0.046 0.000 1.124 30 Q HN 0.486 nan 8.270 nan 0.000 0.634 31 N N -0.836 117.858 118.700 -0.011 0.000 2.205 31 N HA 0.058 4.798 4.740 -0.001 0.000 0.201 31 N C -0.498 175.069 175.510 0.095 0.000 1.128 31 N CA -0.001 53.061 53.050 0.020 0.000 0.867 31 N CB 0.448 38.945 38.487 0.016 0.000 0.996 31 N HN 0.307 nan 8.380 nan 0.000 0.503 32 Y N -1.982 118.278 120.300 -0.067 0.000 2.624 32 Y HA 0.727 5.276 4.550 -0.001 0.000 0.334 32 Y C -1.071 174.831 175.900 0.003 0.000 1.155 32 Y CA -1.155 56.919 58.100 -0.044 0.000 1.046 32 Y CB 0.786 39.206 38.460 -0.067 0.000 1.316 32 Y HN 0.023 nan 8.280 nan 0.000 0.457 33 T N -0.507 114.057 114.554 0.018 0.000 2.887 33 T HA 0.780 5.130 4.350 -0.001 0.000 0.292 33 T C -1.495 173.322 174.700 0.195 0.000 1.087 33 T CA -0.948 61.117 62.100 -0.058 0.000 1.009 33 T CB 1.563 70.421 68.868 -0.017 0.000 1.203 33 T HN 0.729 nan 8.240 nan 0.000 0.518 34 V N 2.002 122.001 119.914 0.142 0.000 2.417 34 V HA 0.407 4.526 4.120 -0.001 0.000 0.291 34 V C 0.270 176.419 176.094 0.091 0.000 1.024 34 V CA -1.052 61.365 62.300 0.196 0.000 0.861 34 V CB 1.253 33.205 31.823 0.214 0.000 0.985 34 V HN 0.796 nan 8.190 nan 0.000 0.436 35 L N 3.274 124.531 121.223 0.057 0.000 2.461 35 L HA 0.213 4.553 4.340 -0.001 0.000 0.272 35 L C 1.768 178.670 176.870 0.054 0.000 1.197 35 L CA 0.149 55.022 54.840 0.055 0.000 0.836 35 L CB 0.704 42.786 42.059 0.038 0.000 1.105 35 L HN 0.844 nan 8.230 nan 0.000 0.477 36 A N 2.723 125.586 122.820 0.072 0.000 1.969 36 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 36 A C 0.844 178.475 177.584 0.079 0.000 1.169 36 A CA 1.292 53.368 52.037 0.065 0.000 0.635 36 A CB -0.314 18.721 19.000 0.059 0.000 0.810 36 A HN 0.762 nan 8.150 nan 0.000 0.445 37 N N -0.322 118.457 118.700 0.131 0.000 2.480 37 N HA 0.375 5.114 4.740 -0.001 0.000 0.289 37 N C -3.281 172.368 175.510 0.232 0.000 1.073 37 N CA -2.000 51.162 53.050 0.186 0.000 0.885 37 N CB 2.097 40.718 38.487 0.222 0.000 1.421 37 N HN -0.041 nan 8.380 nan 0.000 0.503 38 P HA 0.250 nan 4.420 nan 0.000 0.275 38 P C -0.281 176.992 177.300 -0.046 0.000 1.228 38 P CA -0.113 62.986 63.100 -0.002 0.000 0.786 38 P CB 1.179 32.858 31.700 -0.034 0.000 0.927 39 I N 3.869 124.250 120.570 -0.315 0.000 2.352 39 I HA 0.178 4.347 4.170 -0.001 0.000 0.290 39 I C -1.911 174.116 176.117 -0.150 0.000 1.036 39 I CA -2.294 58.707 61.300 -0.498 0.000 1.336 39 I CB 0.488 38.092 38.000 -0.660 0.000 1.407 39 I HN 0.124 nan 8.210 nan 0.000 0.497 40 P HA 0.027 nan 4.420 nan 0.000 0.265 40 P C -0.749 176.557 177.300 0.009 0.000 1.193 40 P CA -0.049 63.065 63.100 0.022 0.000 0.765 40 P CB 0.389 32.134 31.700 0.074 0.000 0.823 41 Q N 1.890 121.703 119.800 0.021 0.000 2.340 41 Q HA 0.054 4.393 4.340 -0.001 0.000 0.249 41 Q C 1.282 177.340 176.000 0.097 0.000 0.957 41 Q CA -0.057 55.782 55.803 0.061 0.000 0.882 41 Q CB 0.718 29.506 28.738 0.083 0.000 1.235 41 Q HN 0.470 nan 8.270 nan 0.000 0.439 42 Q N 0.659 120.554 119.800 0.158 0.000 2.079 42 Q HA -0.154 4.186 4.340 -0.001 0.000 0.200 42 Q C -0.051 175.973 176.000 0.040 0.000 0.974 42 Q CA 1.170 57.034 55.803 0.101 0.000 0.840 42 Q CB 0.275 29.080 28.738 0.113 0.000 0.898 42 Q HN 0.506 nan 8.270 nan 0.000 0.430 43 Q N -0.066 119.774 119.800 0.065 0.000 2.341 43 Q HA 0.549 4.888 4.340 -0.001 0.000 0.268 43 Q C -1.296 174.738 176.000 0.056 0.000 1.013 43 Q CA -0.647 55.135 55.803 -0.035 0.000 0.798 43 Q CB 1.973 30.543 28.738 -0.280 0.000 1.253 43 Q HN 0.162 nan 8.270 nan 0.000 0.457 44 A N 1.355 124.190 122.820 0.025 0.000 2.445 44 A HA 0.502 4.821 4.320 -0.001 0.000 0.242 44 A C 1.248 178.850 177.584 0.029 0.000 1.075 44 A CA 0.765 52.820 52.037 0.030 0.000 0.777 44 A CB -0.272 18.738 19.000 0.016 0.000 1.013 44 A HN 1.072 nan 8.150 nan 0.000 0.493 45 G N 0.561 109.380 108.800 0.032 0.000 2.189 45 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.267 45 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.267 45 G C 0.323 175.247 174.900 0.039 0.000 0.975 45 G CA 1.120 46.235 45.100 0.026 0.000 0.644 45 G HN 0.836 nan 8.290 nan 0.000 0.537 46 K N -0.910 119.536 120.400 0.077 0.000 2.280 46 K HA 0.681 5.000 4.320 -0.001 0.000 0.234 46 K C -0.347 176.315 176.600 0.102 0.000 1.028 46 K CA -0.870 55.489 56.287 0.121 0.000 0.882 46 K CB 2.391 35.024 32.500 0.222 0.000 1.194 46 K HN 0.001 nan 8.250 nan 0.000 0.458 47 V N 1.793 121.736 119.914 0.049 0.000 2.311 47 V HA 0.153 4.273 4.120 -0.001 0.000 0.275 47 V C -0.114 175.831 176.094 -0.248 0.000 1.022 47 V CA -0.575 61.678 62.300 -0.078 0.000 0.830 47 V CB 0.867 32.616 31.823 -0.124 0.000 1.012 47 V HN 0.679 nan 8.190 nan 0.000 0.452 48 E N 3.960 123.964 120.200 -0.328 0.000 2.283 48 E HA 0.465 4.815 4.350 -0.001 0.000 0.278 48 E C -1.211 175.128 176.600 -0.436 0.000 1.027 48 E CA -0.443 55.536 56.400 -0.702 0.000 0.843 48 E CB 1.603 31.009 29.700 -0.489 0.000 1.062 48 E HN 0.479 nan 8.360 nan 0.000 0.401 49 V N 6.202 125.855 119.914 -0.434 0.000 2.334 49 V HA 0.242 4.361 4.120 -0.001 0.000 0.281 49 V C -0.613 175.392 176.094 -0.148 0.000 1.016 49 V CA -0.796 61.393 62.300 -0.186 0.000 0.832 49 V CB 1.039 32.836 31.823 -0.043 0.000 0.999 49 V HN 0.544 nan 8.190 nan 0.000 0.439 50 L N 4.775 125.925 121.223 -0.121 0.000 2.305 50 L HA 0.612 4.952 4.340 -0.001 0.000 0.284 50 L C -0.230 176.576 176.870 -0.107 0.000 1.013 50 L CA 0.105 54.847 54.840 -0.163 0.000 0.819 50 L CB 1.427 43.351 42.059 -0.225 0.000 1.227 50 L HN 0.752 nan 8.230 nan 0.000 0.417 51 E N 4.638 124.768 120.200 -0.117 0.000 2.133 51 E HA 0.292 4.642 4.350 -0.001 0.000 0.274 51 E C -1.470 175.091 176.600 -0.064 0.000 0.930 51 E CA -0.656 55.733 56.400 -0.018 0.000 0.770 51 E CB 0.717 30.413 29.700 -0.007 0.000 1.104 51 E HN 0.563 nan 8.360 nan 0.000 0.403 52 F N 5.285 125.303 119.950 0.112 0.000 2.396 52 F HA 0.377 4.904 4.527 -0.001 0.000 0.343 52 F C 0.177 176.017 175.800 0.065 0.000 1.104 52 F CA -0.257 57.779 58.000 0.059 0.000 1.161 52 F CB 0.561 39.572 39.000 0.017 0.000 1.146 52 F HN 0.383 nan 8.300 nan 0.000 0.522 53 F N -0.099 119.765 119.950 -0.143 0.000 2.745 53 F HA 0.944 5.470 4.527 -0.001 0.000 0.316 53 F C -0.716 174.621 175.800 -0.771 0.000 1.155 53 F CA -1.390 56.411 58.000 -0.332 0.000 0.937 53 F CB 1.419 40.247 39.000 -0.285 0.000 1.361 53 F HN 0.588 nan 8.300 nan 0.000 0.472 54 G N -0.307 107.887 108.800 -1.010 0.000 2.620 54 G HA2 0.450 4.409 3.960 -0.001 0.000 0.301 54 G HA3 0.450 4.409 3.960 -0.001 0.000 0.301 54 G C -1.493 172.808 174.900 -0.998 0.000 1.347 54 G CA -0.670 43.291 45.100 -1.899 0.000 0.971 54 G HN 0.709 nan 8.290 nan 0.000 0.488 55 Y N 1.108 121.084 120.300 -0.539 0.000 2.509 55 Y HA 0.003 4.552 4.550 -0.001 0.000 0.293 55 Y C 2.289 178.138 175.900 -0.085 0.000 1.133 55 Y CA 0.780 58.715 58.100 -0.275 0.000 1.283 55 Y CB -0.248 38.090 38.460 -0.204 0.000 1.001 55 Y HN 0.653 nan 8.280 nan 0.000 0.555 56 F N -2.617 117.508 119.950 0.291 0.000 2.811 56 F HA 0.191 4.718 4.527 -0.001 0.000 0.301 56 F C 0.806 176.731 175.800 0.208 0.000 1.151 56 F CA -1.567 56.559 58.000 0.210 0.000 1.412 56 F CB -1.279 37.815 39.000 0.156 0.000 1.113 56 F HN -0.028 nan 8.300 nan 0.000 0.579 57 C N 4.229 123.611 119.300 0.137 0.000 2.225 57 C HA 0.445 4.905 4.460 -0.001 0.000 0.328 57 C C -0.927 174.136 174.990 0.123 0.000 1.187 57 C CA -2.143 57.011 59.018 0.227 0.000 1.665 57 C CB 0.199 27.956 27.740 0.029 0.000 2.253 57 C HN 0.158 nan 8.230 nan 0.000 0.497 58 P HA -0.143 nan 4.420 nan 0.000 0.216 58 P C 1.360 178.644 177.300 -0.026 0.000 1.150 58 P CA 1.626 64.712 63.100 -0.022 0.000 0.837 58 P CB -0.121 31.556 31.700 -0.038 0.000 0.786 59 H N -1.469 117.689 119.070 0.147 0.000 2.423 59 H HA -0.045 4.510 4.556 -0.001 0.000 0.297 59 H C 2.042 177.248 175.328 -0.204 0.000 1.075 59 H CA 1.040 57.191 56.048 0.172 0.000 1.342 59 H CB -1.005 28.938 29.762 0.301 0.000 1.395 59 H HN 0.191 nan 8.280 nan 0.000 0.530 60 C N 0.658 119.875 119.300 -0.137 0.000 2.440 60 C HA -0.009 4.450 4.460 -0.001 0.000 0.278 60 C C 3.094 177.575 174.990 -0.849 0.000 1.295 60 C CA 0.719 59.509 59.018 -0.380 0.000 1.738 60 C CB -1.026 26.659 27.740 -0.092 0.000 1.987 60 C HN 0.606 nan 8.230 nan 0.000 0.492 61 A N -0.070 122.144 122.820 -1.009 0.000 1.969 61 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 61 A C 1.715 178.821 177.584 -0.795 0.000 1.169 61 A CA 1.678 52.907 52.037 -1.346 0.000 0.635 61 A CB -0.823 17.669 19.000 -0.847 0.000 0.810 61 A HN 0.772 nan 8.150 nan 0.000 0.445 62 H N -1.628 117.164 119.070 -0.464 0.000 2.403 62 H HA 0.024 4.579 4.556 -0.001 0.000 0.298 62 H C 1.894 176.888 175.328 -0.558 0.000 1.059 62 H CA 1.233 57.094 56.048 -0.311 0.000 1.363 62 H CB 0.016 29.775 29.762 -0.004 0.000 1.410 62 H HN 0.404 nan 8.280 nan 0.000 0.528 63 L N 1.287 121.962 121.223 -0.913 0.000 2.131 63 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 63 L C 2.160 178.691 176.870 -0.564 0.000 1.092 63 L CA 1.618 55.770 54.840 -1.147 0.000 0.759 63 L CB -0.480 40.690 42.059 -1.481 0.000 0.903 63 L HN 0.173 nan 8.230 nan 0.000 0.435 64 E N 0.480 120.370 120.200 -0.517 0.000 2.048 64 E HA -0.212 4.138 4.350 -0.001 0.000 0.202 64 E C -0.543 175.934 176.600 -0.205 0.000 1.021 64 E CA 2.589 58.783 56.400 -0.343 0.000 0.825 64 E CB -1.382 28.102 29.700 -0.359 0.000 0.756 64 E HN 0.433 nan 8.360 nan 0.000 0.454 65 P HA -0.113 nan 4.420 nan 0.000 0.218 65 P C 1.499 178.766 177.300 -0.055 0.000 1.149 65 P CA 1.119 64.168 63.100 -0.085 0.000 0.817 65 P CB 0.032 31.700 31.700 -0.054 0.000 0.785 66 V N 0.170 120.047 119.914 -0.061 0.000 2.307 66 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 66 V C 2.651 178.753 176.094 0.013 0.000 1.045 66 V CA 1.498 63.800 62.300 0.003 0.000 1.024 66 V CB -1.246 30.607 31.823 0.049 0.000 0.651 66 V HN 0.035 nan 8.190 nan 0.000 0.449 67 L N 1.015 122.211 121.223 -0.044 0.000 2.072 67 L HA -0.095 4.245 4.340 -0.001 0.000 0.205 67 L C 2.705 179.541 176.870 -0.057 0.000 1.079 67 L CA 2.412 57.247 54.840 -0.009 0.000 0.752 67 L CB -0.735 41.289 42.059 -0.059 0.000 0.906 67 L HN 0.489 nan 8.230 nan 0.000 0.436 68 S N -0.887 114.754 115.700 -0.098 0.000 2.382 68 S HA -0.274 4.196 4.470 -0.001 0.000 0.228 68 S C 2.131 176.657 174.600 -0.123 0.000 1.027 68 S CA 1.368 59.492 58.200 -0.127 0.000 0.991 68 S CB -0.654 62.483 63.200 -0.106 0.000 0.823 68 S HN 0.559 nan 8.310 nan 0.000 0.469 69 K N 0.560 120.923 120.400 -0.063 0.000 2.026 69 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 69 K C 2.309 178.881 176.600 -0.047 0.000 1.048 69 K CA 1.671 57.934 56.287 -0.041 0.000 0.929 69 K CB -0.436 32.068 32.500 0.007 0.000 0.713 69 K HN 0.533 nan 8.250 nan 0.000 0.439 70 H N 0.042 119.048 119.070 -0.107 0.000 2.387 70 H HA -0.002 4.553 4.556 -0.001 0.000 0.299 70 H C 1.611 176.753 175.328 -0.309 0.000 1.090 70 H CA 1.817 57.812 56.048 -0.088 0.000 1.332 70 H CB -0.231 29.546 29.762 0.025 0.000 1.386 70 H HN 0.370 nan 8.280 nan 0.000 0.516 71 A N 0.830 123.269 122.820 -0.635 0.000 2.076 71 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 71 A C 2.103 179.188 177.584 -0.833 0.000 1.160 71 A CA 1.468 52.626 52.037 -1.466 0.000 0.653 71 A CB -0.258 18.138 19.000 -1.006 0.000 0.801 71 A HN 0.299 nan 8.150 nan 0.000 0.455 72 K N 0.599 120.753 120.400 -0.410 0.000 2.283 72 K HA -0.086 4.234 4.320 -0.001 0.000 0.202 72 K C 2.055 178.560 176.600 -0.158 0.000 1.048 72 K CA 1.448 57.605 56.287 -0.217 0.000 0.948 72 K CB -0.636 31.786 32.500 -0.130 0.000 0.742 72 K HN 0.675 nan 8.250 nan 0.000 0.458 73 S N 0.042 115.620 115.700 -0.203 0.000 2.527 73 S HA 0.041 4.511 4.470 -0.001 0.000 0.222 73 S C 0.646 175.270 174.600 0.040 0.000 0.985 73 S CA -0.465 57.673 58.200 -0.104 0.000 0.921 73 S CB -0.315 62.775 63.200 -0.183 0.000 0.772 73 S HN -0.051 nan 8.310 nan 0.000 0.529 74 F N 3.606 123.462 119.950 -0.157 0.000 2.607 74 F HA 0.311 4.837 4.527 -0.002 0.000 0.374 74 F C 1.259 177.027 175.800 -0.054 0.000 1.104 74 F CA -1.007 56.931 58.000 -0.102 0.000 1.296 74 F CB 0.119 39.083 39.000 -0.060 0.000 1.085 74 F HN 0.039 nan 8.300 nan 0.000 0.584 75 K N 2.116 122.583 120.400 0.112 0.000 2.286 75 K HA -0.045 4.274 4.320 -0.001 0.000 0.256 75 K C 0.810 177.456 176.600 0.076 0.000 0.999 75 K CA -0.085 56.236 56.287 0.057 0.000 0.908 75 K CB 0.352 32.856 32.500 0.007 0.000 0.981 75 K HN 0.432 nan 8.250 nan 0.000 0.500 76 D N 0.958 121.390 120.400 0.054 0.000 2.309 76 D HA -0.142 4.497 4.640 -0.001 0.000 0.212 76 D C 0.924 177.260 176.300 0.059 0.000 0.968 76 D CA 1.085 55.118 54.000 0.056 0.000 0.882 76 D CB 0.059 40.879 40.800 0.033 0.000 0.918 76 D HN 0.523 nan 8.370 nan 0.000 0.503 77 D N -0.951 119.476 120.400 0.044 0.000 2.339 77 D HA -0.036 4.603 4.640 -0.001 0.000 0.217 77 D C 0.442 176.781 176.300 0.066 0.000 1.050 77 D CA -0.007 54.021 54.000 0.047 0.000 0.856 77 D CB -0.059 40.752 40.800 0.019 0.000 0.922 77 D HN 0.142 nan 8.370 nan 0.000 0.518 78 M N 0.409 120.040 119.600 0.053 0.000 2.578 78 M HA 0.489 4.969 4.480 -0.001 0.000 0.321 78 M C -1.205 175.232 176.300 0.227 0.000 1.182 78 M CA -1.162 54.118 55.300 -0.033 0.000 0.965 78 M CB 2.315 34.665 32.600 -0.417 0.000 1.694 78 M HN 0.018 nan 8.290 nan 0.000 0.461 79 Y N 0.127 120.449 120.300 0.037 0.000 2.581 79 Y HA 0.764 5.314 4.550 -0.000 0.000 0.337 79 Y C -2.007 174.045 175.900 0.252 0.000 1.108 79 Y CA -1.594 56.627 58.100 0.201 0.000 1.033 79 Y CB 1.050 39.564 38.460 0.090 0.000 1.318 79 Y HN 0.547 nan 8.280 nan 0.000 0.459 80 L N 4.253 125.673 121.223 0.329 0.000 2.265 80 L HA 0.573 4.913 4.340 -0.001 0.000 0.289 80 L C -0.374 176.562 176.870 0.110 0.000 1.033 80 L CA -0.571 54.376 54.840 0.177 0.000 0.814 80 L CB 0.935 43.074 42.059 0.132 0.000 1.203 80 L HN 0.860 nan 8.230 nan 0.000 0.423 81 R N 3.137 123.639 120.500 0.004 0.000 2.460 81 R HA 0.735 5.074 4.340 -0.001 0.000 0.303 81 R C -1.108 175.160 176.300 -0.055 0.000 0.968 81 R CA -0.202 55.913 56.100 0.024 0.000 0.889 81 R CB 1.281 31.586 30.300 0.008 0.000 1.123 81 R HN 0.796 nan 8.270 nan 0.000 0.455 82 T N 0.544 115.079 114.554 -0.030 0.000 2.876 82 T HA 0.498 4.848 4.350 -0.001 0.000 0.289 82 T C -0.889 173.840 174.700 0.050 0.000 1.014 82 T CA -0.961 61.133 62.100 -0.009 0.000 0.986 82 T CB 2.038 70.873 68.868 -0.054 0.000 1.021 82 T HN 0.486 nan 8.240 nan 0.000 0.458 83 E N 1.614 121.819 120.200 0.008 0.000 2.275 83 E HA 0.232 4.582 4.350 -0.001 0.000 0.270 83 E C -1.136 175.368 176.600 -0.160 0.000 0.882 83 E CA -0.712 55.649 56.400 -0.065 0.000 0.758 83 E CB 1.755 31.297 29.700 -0.264 0.000 1.195 83 E HN 0.753 nan 8.360 nan 0.000 0.419 84 H N 2.410 121.224 119.070 -0.427 0.000 2.580 84 H HA 0.211 4.766 4.556 -0.001 0.000 0.322 84 H C 0.151 175.219 175.328 -0.434 0.000 1.082 84 H CA -0.344 55.191 56.048 -0.856 0.000 1.383 84 H CB 0.999 30.273 29.762 -0.813 0.000 1.450 84 H HN 0.347 nan 8.280 nan 0.000 0.505 85 V N 3.391 123.015 119.914 -0.483 0.000 2.963 85 V HA 0.224 4.344 4.120 -0.001 0.000 0.306 85 V C 0.075 176.004 176.094 -0.275 0.000 1.077 85 V CA -0.565 61.472 62.300 -0.439 0.000 1.124 85 V CB 0.902 32.099 31.823 -1.043 0.000 0.987 85 V HN 0.420 nan 8.190 nan 0.000 0.487 86 V N 4.567 124.339 119.914 -0.236 0.000 2.380 86 V HA 0.312 4.431 4.120 -0.001 0.000 0.286 86 V C -0.339 175.795 176.094 0.066 0.000 1.015 86 V CA -0.195 62.070 62.300 -0.059 0.000 0.834 86 V CB 1.237 33.070 31.823 0.016 0.000 1.009 86 V HN 1.065 nan 8.190 nan 0.000 0.428 87 W N 3.342 124.688 121.300 0.077 0.000 3.103 87 W HA 0.318 4.978 4.660 -0.001 0.000 0.325 87 W C 0.814 177.340 176.519 0.012 0.000 1.170 87 W CA -0.113 57.253 57.345 0.034 0.000 1.712 87 W CB 0.502 29.976 29.460 0.023 0.000 1.068 87 W HN 0.682 nan 8.180 nan 0.000 0.592 88 Q N -0.964 118.965 119.800 0.214 0.000 2.575 88 Q HA 0.217 4.556 4.340 -0.001 0.000 0.290 88 Q C 0.761 176.811 176.000 0.083 0.000 0.963 88 Q CA -0.667 55.208 55.803 0.121 0.000 0.783 88 Q CB 1.337 30.131 28.738 0.093 0.000 1.467 88 Q HN 0.024 nan 8.270 nan 0.000 0.402 89 K N 0.239 120.674 120.400 0.058 0.000 2.147 89 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 89 K C 0.705 177.329 176.600 0.039 0.000 1.049 89 K CA 2.025 58.338 56.287 0.043 0.000 0.936 89 K CB 0.022 32.542 32.500 0.033 0.000 0.722 89 K HN 0.567 nan 8.250 nan 0.000 0.446 90 E N 0.627 120.852 120.200 0.041 0.000 2.338 90 E HA -0.056 4.294 4.350 -0.001 0.000 0.197 90 E C 1.731 178.356 176.600 0.042 0.000 1.007 90 E CA 0.953 57.376 56.400 0.037 0.000 0.849 90 E CB -0.052 29.667 29.700 0.032 0.000 0.774 90 E HN 0.386 nan 8.360 nan 0.000 0.506 91 M N -0.161 119.470 119.600 0.052 0.000 2.541 91 M HA 0.062 4.542 4.480 -0.001 0.000 0.252 91 M C 1.252 177.548 176.300 -0.006 0.000 1.125 91 M CA 0.431 55.765 55.300 0.056 0.000 1.091 91 M CB 0.266 32.931 32.600 0.108 0.000 1.420 91 M HN 0.153 nan 8.290 nan 0.000 0.486 92 L N -0.303 120.923 121.223 0.004 0.000 2.079 92 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 92 L C 2.158 179.013 176.870 -0.024 0.000 1.081 92 L CA 1.501 56.332 54.840 -0.016 0.000 0.752 92 L CB -0.864 41.197 42.059 0.002 0.000 0.896 92 L HN 0.303 nan 8.230 nan 0.000 0.433 93 T N 0.042 114.606 114.554 0.016 0.000 2.788 93 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 93 T C 1.907 176.634 174.700 0.045 0.000 1.044 93 T CA 1.191 63.342 62.100 0.084 0.000 1.139 93 T CB -0.178 68.750 68.868 0.101 0.000 0.867 93 T HN 0.227 nan 8.240 nan 0.000 0.454 94 L N 0.567 121.739 121.223 -0.085 0.000 2.093 94 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 94 L C 3.038 179.630 176.870 -0.464 0.000 1.085 94 L CA 1.004 55.702 54.840 -0.238 0.000 0.755 94 L CB -0.648 41.217 42.059 -0.324 0.000 0.904 94 L HN 0.231 nan 8.230 nan 0.000 0.435 95 A N 0.097 122.629 122.820 -0.479 0.000 1.933 95 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 95 A C 2.430 179.963 177.584 -0.083 0.000 1.175 95 A CA 1.613 53.470 52.037 -0.300 0.000 0.628 95 A CB -0.531 18.374 19.000 -0.158 0.000 0.814 95 A HN 0.309 nan 8.150 nan 0.000 0.444 96 R N -0.941 119.539 120.500 -0.034 0.000 2.096 96 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 96 R C 2.042 178.431 176.300 0.149 0.000 1.127 96 R CA 1.492 57.592 56.100 -0.001 0.000 0.968 96 R CB -0.375 29.856 30.300 -0.115 0.000 0.861 96 R HN 0.458 nan 8.270 nan 0.000 0.440 97 L N 0.607 121.968 121.223 0.231 0.000 2.012 97 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 97 L C 2.199 179.218 176.870 0.248 0.000 1.073 97 L CA 2.243 57.232 54.840 0.249 0.000 0.748 97 L CB -0.851 41.284 42.059 0.126 0.000 0.891 97 L HN 0.210 nan 8.230 nan 0.000 0.431 98 A N -0.431 122.561 122.820 0.287 0.000 1.908 98 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 98 A C 2.475 180.176 177.584 0.195 0.000 1.181 98 A CA 2.118 54.358 52.037 0.338 0.000 0.627 98 A CB -1.280 17.868 19.000 0.246 0.000 0.818 98 A HN 0.620 nan 8.150 nan 0.000 0.445 99 A N -0.112 122.781 122.820 0.122 0.000 1.883 99 A HA 0.093 4.412 4.320 -0.001 0.000 0.217 99 A C 2.540 180.179 177.584 0.091 0.000 1.186 99 A CA 2.404 54.490 52.037 0.081 0.000 0.624 99 A CB -1.137 17.885 19.000 0.037 0.000 0.822 99 A HN 1.152 nan 8.150 nan 0.000 0.444 100 A N -0.748 122.146 122.820 0.122 0.000 1.933 100 A HA 0.003 4.322 4.320 -0.001 0.000 0.218 100 A C 2.240 179.897 177.584 0.121 0.000 1.175 100 A CA 1.806 53.925 52.037 0.136 0.000 0.628 100 A CB -0.910 18.223 19.000 0.222 0.000 0.814 100 A HN 0.404 nan 8.150 nan 0.000 0.444 101 V N 0.321 120.307 119.914 0.120 0.000 2.343 101 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 101 V C 2.347 178.470 176.094 0.048 0.000 1.051 101 V CA 2.324 64.662 62.300 0.063 0.000 1.036 101 V CB -0.740 31.110 31.823 0.044 0.000 0.654 101 V HN 0.517 nan 8.190 nan 0.000 0.451 102 D N -0.433 120.007 120.400 0.066 0.000 2.123 102 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 102 D C 2.145 178.468 176.300 0.039 0.000 0.992 102 D CA 1.638 55.666 54.000 0.047 0.000 0.833 102 D CB -0.101 40.733 40.800 0.057 0.000 0.954 102 D HN 0.378 nan 8.370 nan 0.000 0.455 103 M N -0.132 119.497 119.600 0.048 0.000 2.101 103 M HA -0.064 4.415 4.480 -0.001 0.000 0.259 103 M C 2.314 178.639 176.300 0.042 0.000 1.083 103 M CA 1.756 57.080 55.300 0.041 0.000 1.114 103 M CB -0.276 32.350 32.600 0.045 0.000 1.281 103 M HN -0.049 nan 8.290 nan 0.000 0.422 104 A N -0.402 122.453 122.820 0.059 0.000 2.067 104 A HA 0.303 4.622 4.320 -0.001 0.000 0.217 104 A C 1.776 179.400 177.584 0.066 0.000 1.156 104 A CA 1.315 53.390 52.037 0.063 0.000 0.683 104 A CB -0.529 18.522 19.000 0.085 0.000 0.808 104 A HN 0.518 nan 8.150 nan 0.000 0.455 105 A N -1.059 121.796 122.820 0.059 0.000 2.637 105 A HA 0.655 4.974 4.320 -0.001 0.000 0.293 105 A C 1.667 179.257 177.584 0.009 0.000 1.216 105 A CA 0.785 52.849 52.037 0.045 0.000 0.956 105 A CB -0.549 18.467 19.000 0.025 0.000 1.174 105 A HN 0.748 nan 8.150 nan 0.000 0.525 106 A N 0.467 123.295 122.820 0.013 0.000 1.917 106 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 106 A C 1.761 179.342 177.584 -0.005 0.000 1.182 106 A CA 2.262 54.301 52.037 0.003 0.000 0.633 106 A CB -0.394 18.610 19.000 0.007 0.000 0.819 106 A HN 0.471 nan 8.150 nan 0.000 0.448 107 D N -1.228 119.172 120.400 -0.000 0.000 2.317 107 D HA 0.043 4.683 4.640 -0.001 0.000 0.211 107 D C 0.356 176.650 176.300 -0.010 0.000 0.966 107 D CA 1.009 55.006 54.000 -0.005 0.000 0.876 107 D CB 0.042 40.842 40.800 -0.000 0.000 0.927 107 D HN 0.220 nan 8.370 nan 0.000 0.519 108 S N -0.509 115.185 115.700 -0.011 0.000 2.569 108 S HA 0.133 4.603 4.470 -0.001 0.000 0.215 108 S C 0.817 175.381 174.600 -0.060 0.000 1.096 108 S CA -0.601 57.586 58.200 -0.023 0.000 1.183 108 S CB 0.641 63.841 63.200 -0.000 0.000 1.324 108 S HN 0.115 nan 8.310 nan 0.000 0.421 109 K N 1.419 121.779 120.400 -0.067 0.000 2.147 109 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 109 K C 0.822 177.351 176.600 -0.117 0.000 1.049 109 K CA 1.694 57.922 56.287 -0.099 0.000 0.936 109 K CB 0.077 32.535 32.500 -0.070 0.000 0.722 109 K HN 0.265 nan 8.250 nan 0.000 0.446 110 D N 0.256 120.605 120.400 -0.085 0.000 2.097 110 D HA -0.155 4.484 4.640 -0.001 0.000 0.195 110 D C 1.957 178.225 176.300 -0.055 0.000 0.989 110 D CA 1.680 55.641 54.000 -0.066 0.000 0.827 110 D CB -0.315 40.453 40.800 -0.053 0.000 0.966 110 D HN 0.243 nan 8.370 nan 0.000 0.456 111 V N -0.220 119.653 119.914 -0.068 0.000 2.427 111 V HA -0.092 4.027 4.120 -0.001 0.000 0.248 111 V C 2.413 178.394 176.094 -0.187 0.000 1.051 111 V CA 1.594 63.854 62.300 -0.066 0.000 1.048 111 V CB -1.233 30.555 31.823 -0.058 0.000 0.666 111 V HN 0.125 nan 8.190 nan 0.000 0.456 112 A N 1.349 123.915 122.820 -0.423 0.000 1.865 112 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 112 A C 2.114 179.439 177.584 -0.433 0.000 1.191 112 A CA 2.334 53.790 52.037 -0.968 0.000 0.623 112 A CB -0.979 17.369 19.000 -1.086 0.000 0.826 112 A HN 0.588 nan 8.150 nan 0.000 0.444 113 N N -0.043 118.532 118.700 -0.209 0.000 2.120 113 N HA -0.129 4.610 4.740 -0.001 0.000 0.188 113 N C 2.056 177.632 175.510 0.110 0.000 1.024 113 N CA 1.507 54.528 53.050 -0.049 0.000 0.852 113 N CB -0.631 37.867 38.487 0.019 0.000 1.003 113 N HN 0.485 nan 8.380 nan 0.000 0.424 114 S N 0.181 115.960 115.700 0.132 0.000 2.359 114 S HA -0.192 4.277 4.470 -0.001 0.000 0.223 114 S C 1.766 176.523 174.600 0.262 0.000 1.039 114 S CA 1.256 59.579 58.200 0.205 0.000 1.042 114 S CB -0.402 62.898 63.200 0.168 0.000 0.915 114 S HN 0.459 nan 8.310 nan 0.000 0.439 115 H N -0.103 119.032 119.070 0.108 0.000 2.353 115 H HA -0.039 4.516 4.556 -0.001 0.000 0.300 115 H C 2.193 177.659 175.328 0.231 0.000 1.090 115 H CA 1.781 57.976 56.048 0.245 0.000 1.327 115 H CB -0.123 29.894 29.762 0.425 0.000 1.383 115 H HN 0.417 nan 8.280 nan 0.000 0.508 116 I N -0.045 120.599 120.570 0.122 0.000 2.286 116 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 116 I C 1.989 177.952 176.117 -0.257 0.000 1.104 116 I CA 0.804 61.930 61.300 -0.289 0.000 1.397 116 I CB -0.266 37.240 38.000 -0.823 0.000 1.072 116 I HN 0.071 nan 8.210 nan 0.000 0.417 117 F N 1.271 121.199 119.950 -0.036 0.000 2.126 117 F HA -0.273 4.254 4.527 -0.001 0.000 0.299 117 F C 2.249 178.030 175.800 -0.031 0.000 1.096 117 F CA 1.983 59.988 58.000 0.009 0.000 1.255 117 F CB -0.785 38.221 39.000 0.009 0.000 0.997 117 F HN 0.153 nan 8.300 nan 0.000 0.479 118 D N -0.317 120.182 120.400 0.165 0.000 2.084 118 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 118 D C 2.278 178.597 176.300 0.031 0.000 0.990 118 D CA 1.474 55.520 54.000 0.077 0.000 0.826 118 D CB -0.239 40.593 40.800 0.054 0.000 0.971 118 D HN 0.136 nan 8.370 nan 0.000 0.453 119 A N 0.055 122.872 122.820 -0.006 0.000 1.892 119 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 119 A C 2.332 179.832 177.584 -0.140 0.000 1.188 119 A CA 1.884 53.852 52.037 -0.114 0.000 0.631 119 A CB -0.601 18.169 19.000 -0.383 0.000 0.822 119 A HN 0.344 nan 8.150 nan 0.000 0.447 120 M N -1.428 118.099 119.600 -0.122 0.000 2.191 120 M HA -0.053 4.426 4.480 -0.001 0.000 0.262 120 M C 2.191 178.519 176.300 0.048 0.000 1.083 120 M CA 1.190 56.465 55.300 -0.043 0.000 1.154 120 M CB -0.352 32.246 32.600 -0.003 0.000 1.344 120 M HN 0.259 nan 8.290 nan 0.000 0.431 121 V N 1.006 120.976 119.914 0.093 0.000 2.346 121 V HA -0.191 3.928 4.120 -0.001 0.000 0.244 121 V C 1.951 178.075 176.094 0.049 0.000 1.037 121 V CA 1.537 63.894 62.300 0.095 0.000 1.029 121 V CB -0.696 31.189 31.823 0.105 0.000 0.663 121 V HN 0.440 nan 8.190 nan 0.000 0.454 122 N N -0.022 118.698 118.700 0.033 0.000 2.258 122 N HA -0.073 4.666 4.740 -0.001 0.000 0.183 122 N C 1.873 177.393 175.510 0.017 0.000 1.029 122 N CA 1.018 54.081 53.050 0.020 0.000 0.857 122 N CB -0.242 38.254 38.487 0.014 0.000 1.008 122 N HN 0.528 nan 8.380 nan 0.000 0.433 123 Q N 0.568 120.374 119.800 0.010 0.000 2.389 123 Q HA 0.101 4.440 4.340 -0.001 0.000 0.204 123 Q C -0.146 175.852 176.000 -0.004 0.000 0.944 123 Q CA 0.215 56.021 55.803 0.005 0.000 0.908 123 Q CB 0.210 28.953 28.738 0.009 0.000 1.002 123 Q HN 0.060 nan 8.270 nan 0.000 0.493 124 K N 0.055 120.451 120.400 -0.007 0.000 3.129 124 K HA -0.171 4.148 4.320 -0.001 0.000 0.273 124 K C -0.849 175.733 176.600 -0.031 0.000 1.123 124 K CA 0.379 56.663 56.287 -0.005 0.000 0.800 124 K CB -1.773 30.732 32.500 0.009 0.000 1.238 124 K HN 0.264 nan 8.250 nan 0.000 0.492 125 I N 1.011 121.535 120.570 -0.077 0.000 2.588 125 I HA -0.023 4.146 4.170 -0.001 0.000 0.283 125 I C 0.838 176.878 176.117 -0.128 0.000 1.119 125 I CA 0.004 61.232 61.300 -0.119 0.000 1.419 125 I CB 0.719 38.583 38.000 -0.228 0.000 1.394 125 I HN 0.025 nan 8.210 nan 0.000 0.562 126 K N 6.614 126.958 120.400 -0.094 0.000 2.502 126 K HA 0.212 4.532 4.320 -0.001 0.000 0.244 126 K C 0.805 177.342 176.600 -0.106 0.000 1.249 126 K CA -0.081 56.163 56.287 -0.071 0.000 1.193 126 K CB 0.069 32.549 32.500 -0.034 0.000 1.674 126 K HN 0.582 nan 8.250 nan 0.000 0.302 127 L N 1.445 122.562 121.223 -0.176 0.000 2.456 127 L HA -0.190 4.149 4.340 -0.001 0.000 0.224 127 L C 2.493 179.295 176.870 -0.114 0.000 1.148 127 L CA 0.732 55.441 54.840 -0.218 0.000 0.825 127 L CB -0.377 41.447 42.059 -0.393 0.000 0.937 127 L HN 0.555 nan 8.230 nan 0.000 0.450 128 Q N -0.012 119.758 119.800 -0.050 0.000 2.488 128 Q HA -0.105 4.234 4.340 -0.001 0.000 0.211 128 Q C 0.430 176.430 176.000 0.000 0.000 0.967 128 Q CA 0.597 56.398 55.803 -0.005 0.000 0.926 128 Q CB -0.518 28.238 28.738 0.030 0.000 0.992 128 Q HN 0.330 nan 8.270 nan 0.000 0.506 129 N N 2.048 120.736 118.700 -0.020 0.000 2.439 129 N HA 0.176 4.915 4.740 -0.001 0.000 0.249 129 N C -2.168 173.329 175.510 -0.021 0.000 1.003 129 N CA -2.242 50.803 53.050 -0.008 0.000 0.942 129 N CB 1.729 40.211 38.487 -0.010 0.000 1.115 129 N HN -0.224 nan 8.380 nan 0.000 0.505 130 P HA -0.138 nan 4.420 nan 0.000 0.217 130 P C 0.808 178.082 177.300 -0.044 0.000 1.148 130 P CA 1.146 64.233 63.100 -0.021 0.000 0.828 130 P CB 0.478 32.227 31.700 0.082 0.000 0.783 131 E N -0.699 119.495 120.200 -0.010 0.000 2.072 131 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 131 E C 2.088 178.683 176.600 -0.007 0.000 0.985 131 E CA 0.954 57.351 56.400 -0.005 0.000 0.801 131 E CB -0.912 28.791 29.700 0.006 0.000 0.750 131 E HN 0.128 nan 8.360 nan 0.000 0.452 132 V N 1.510 121.417 119.914 -0.012 0.000 2.307 132 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 132 V C 2.469 178.571 176.094 0.013 0.000 1.045 132 V CA 1.317 63.617 62.300 -0.001 0.000 1.024 132 V CB -0.506 31.302 31.823 -0.024 0.000 0.651 132 V HN 0.161 nan 8.190 nan 0.000 0.449 133 L N 0.320 121.514 121.223 -0.049 0.000 2.017 133 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 133 L C 2.375 179.235 176.870 -0.016 0.000 1.073 133 L CA 1.998 56.801 54.840 -0.061 0.000 0.745 133 L CB -0.724 41.213 42.059 -0.204 0.000 0.894 133 L HN 0.208 nan 8.230 nan 0.000 0.432 134 K N -0.474 119.867 120.400 -0.100 0.000 2.057 134 K HA -0.214 4.106 4.320 -0.001 0.000 0.206 134 K C 2.190 178.787 176.600 -0.005 0.000 1.050 134 K CA 1.580 57.816 56.287 -0.086 0.000 0.935 134 K CB -0.237 32.212 32.500 -0.085 0.000 0.715 134 K HN 0.324 nan 8.250 nan 0.000 0.439 135 K N 0.383 120.798 120.400 0.025 0.000 2.026 135 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 135 K C 1.993 178.629 176.600 0.061 0.000 1.048 135 K CA 1.531 57.837 56.287 0.033 0.000 0.929 135 K CB -0.232 32.293 32.500 0.041 0.000 0.713 135 K HN 0.221 nan 8.250 nan 0.000 0.439 136 W N 1.749 123.011 121.300 -0.065 0.000 2.335 136 W HA -0.196 4.464 4.660 -0.001 0.000 0.311 136 W C 1.680 178.164 176.519 -0.058 0.000 1.213 136 W CA 1.568 58.881 57.345 -0.053 0.000 1.274 136 W CB -0.315 29.117 29.460 -0.046 0.000 1.148 136 W HN 0.036 nan 8.180 nan 0.000 0.498 137 L N 0.179 121.473 121.223 0.118 0.000 2.046 137 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 137 L C 2.677 179.414 176.870 -0.221 0.000 1.077 137 L CA 1.560 56.364 54.840 -0.060 0.000 0.747 137 L CB -1.555 40.549 42.059 0.075 0.000 0.896 137 L HN 0.231 nan 8.230 nan 0.000 0.432 138 G N -0.528 108.189 108.800 -0.138 0.000 2.462 138 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.220 138 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.220 138 G C 1.357 176.132 174.900 -0.209 0.000 1.121 138 G CA 0.615 45.629 45.100 -0.145 0.000 0.758 138 G HN 0.457 nan 8.290 nan 0.000 0.559 139 E N -0.274 119.761 120.200 -0.275 0.000 2.442 139 E HA 0.061 4.411 4.350 -0.001 0.000 0.195 139 E C 0.436 176.785 176.600 -0.418 0.000 1.030 139 E CA -0.135 56.085 56.400 -0.300 0.000 0.869 139 E CB 0.226 29.768 29.700 -0.264 0.000 0.857 139 E HN 0.291 nan 8.360 nan 0.000 0.505 140 Q N 0.359 119.794 119.800 -0.608 0.000 2.286 140 Q HA 0.090 4.429 4.340 -0.001 0.000 0.257 140 Q C 0.788 176.402 176.000 -0.643 0.000 0.941 140 Q CA 0.448 55.796 55.803 -0.759 0.000 0.912 140 Q CB 1.458 29.409 28.738 -1.312 0.000 1.192 140 Q HN 0.189 nan 8.270 nan 0.000 0.410 141 T N -3.053 111.217 114.554 -0.473 0.000 3.041 141 T HA 0.249 4.599 4.350 -0.001 0.000 0.276 141 T C 1.375 175.917 174.700 -0.263 0.000 0.948 141 T CA 0.332 62.227 62.100 -0.342 0.000 0.885 141 T CB 0.222 68.966 68.868 -0.206 0.000 1.175 141 T HN 0.399 nan 8.240 nan 0.000 0.529 142 A N 1.638 124.310 122.820 -0.247 0.000 1.972 142 A HA 0.388 4.708 4.320 -0.001 0.000 0.219 142 A C 0.696 178.202 177.584 -0.129 0.000 1.169 142 A CA 0.720 52.662 52.037 -0.159 0.000 0.635 142 A CB -0.743 18.169 19.000 -0.146 0.000 0.810 142 A HN 0.804 nan 8.150 nan 0.000 0.446 143 F N -2.995 116.769 119.950 -0.310 0.000 2.618 143 F HA 0.646 5.173 4.527 -0.001 0.000 0.332 143 F C -0.433 175.272 175.800 -0.158 0.000 1.061 143 F CA -2.115 55.759 58.000 -0.209 0.000 0.974 143 F CB 0.566 39.438 39.000 -0.212 0.000 1.310 143 F HN -0.155 nan 8.300 nan 0.000 0.491 144 D N 1.263 121.636 120.400 -0.045 0.000 2.541 144 D HA 0.157 4.796 4.640 -0.001 0.000 0.231 144 D C 1.469 177.654 176.300 -0.192 0.000 1.163 144 D CA 0.516 54.439 54.000 -0.128 0.000 1.077 144 D CB 0.597 41.389 40.800 -0.013 0.000 1.110 144 D HN 0.857 nan 8.370 nan 0.000 0.499 145 G N 2.781 111.253 108.800 -0.546 0.000 2.469 145 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.219 145 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.219 145 G C 1.565 176.364 174.900 -0.168 0.000 1.150 145 G CA 0.551 45.366 45.100 -0.474 0.000 0.763 145 G HN 0.414 nan 8.290 nan 0.000 0.561 146 K N 0.086 120.396 120.400 -0.149 0.000 2.097 146 K HA -0.028 4.292 4.320 -0.001 0.000 0.206 146 K C 2.533 179.124 176.600 -0.015 0.000 1.049 146 K CA 0.917 57.160 56.287 -0.072 0.000 0.933 146 K CB -0.062 32.395 32.500 -0.073 0.000 0.717 146 K HN 0.054 nan 8.250 nan 0.000 0.442 147 K N 0.777 121.174 120.400 -0.005 0.000 2.097 147 K HA -0.050 4.269 4.320 -0.001 0.000 0.205 147 K C 2.151 178.796 176.600 0.075 0.000 1.050 147 K CA 0.814 57.120 56.287 0.033 0.000 0.938 147 K CB -0.353 32.166 32.500 0.032 0.000 0.718 147 K HN -0.019 nan 8.250 nan 0.000 0.442 148 V N 1.750 121.732 119.914 0.113 0.000 2.358 148 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 148 V C 2.368 178.563 176.094 0.168 0.000 1.047 148 V CA 1.154 63.557 62.300 0.173 0.000 1.035 148 V CB -0.474 31.526 31.823 0.295 0.000 0.658 148 V HN 0.142 nan 8.190 nan 0.000 0.452 149 L N 1.201 122.494 121.223 0.117 0.000 2.012 149 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 149 L C 2.477 179.433 176.870 0.143 0.000 1.073 149 L CA 2.488 57.395 54.840 0.111 0.000 0.748 149 L CB -1.076 41.006 42.059 0.038 0.000 0.891 149 L HN 0.231 nan 8.230 nan 0.000 0.431 150 A N -0.565 122.311 122.820 0.094 0.000 1.908 150 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 150 A C 2.457 180.097 177.584 0.092 0.000 1.181 150 A CA 2.025 54.110 52.037 0.081 0.000 0.627 150 A CB -1.214 17.815 19.000 0.048 0.000 0.818 150 A HN 0.609 nan 8.150 nan 0.000 0.445 151 A N -1.595 121.287 122.820 0.103 0.000 1.902 151 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 151 A C 2.137 179.784 177.584 0.106 0.000 1.181 151 A CA 1.635 53.727 52.037 0.092 0.000 0.623 151 A CB -0.845 18.213 19.000 0.096 0.000 0.818 151 A HN 0.753 nan 8.150 nan 0.000 0.443 152 Y N 0.833 121.160 120.300 0.046 0.000 2.207 152 Y HA -0.183 4.366 4.550 -0.001 0.000 0.287 152 Y C 2.091 178.010 175.900 0.031 0.000 1.156 152 Y CA 2.185 60.311 58.100 0.043 0.000 1.182 152 Y CB -0.003 38.490 38.460 0.054 0.000 0.979 152 Y HN 0.414 nan 8.280 nan 0.000 0.521 153 E N 0.292 120.592 120.200 0.166 0.000 2.481 153 E HA -0.007 4.342 4.350 -0.001 0.000 0.195 153 E C 0.717 177.317 176.600 0.000 0.000 1.047 153 E CA 0.527 56.979 56.400 0.087 0.000 0.867 153 E CB -0.065 29.716 29.700 0.135 0.000 0.858 153 E HN 0.396 nan 8.360 nan 0.000 0.513 154 S N 0.798 116.491 115.700 -0.012 0.000 2.610 154 S HA 0.184 4.653 4.470 -0.001 0.000 0.273 154 S C -2.002 172.569 174.600 -0.048 0.000 1.274 154 S CA -1.380 56.810 58.200 -0.017 0.000 1.023 154 S CB 1.666 64.867 63.200 0.001 0.000 0.962 154 S HN -0.264 nan 8.310 nan 0.000 0.523 155 P HA -0.070 nan 4.420 nan 0.000 0.220 155 P C 1.359 178.636 177.300 -0.038 0.000 1.148 155 P CA 0.942 64.019 63.100 -0.039 0.000 0.803 155 P CB 0.049 31.735 31.700 -0.022 0.000 0.782 156 E N 0.417 120.602 120.200 -0.025 0.000 2.070 156 E HA -0.230 4.119 4.350 -0.001 0.000 0.197 156 E C 1.978 178.562 176.600 -0.027 0.000 1.004 156 E CA 2.117 58.507 56.400 -0.017 0.000 0.805 156 E CB -0.321 29.377 29.700 -0.005 0.000 0.744 156 E HN 0.271 nan 8.360 nan 0.000 0.451 157 S N -0.043 115.629 115.700 -0.046 0.000 2.399 157 S HA -0.257 4.212 4.470 -0.001 0.000 0.231 157 S C 2.097 176.638 174.600 -0.097 0.000 1.022 157 S CA 1.434 59.594 58.200 -0.067 0.000 0.983 157 S CB -0.300 62.842 63.200 -0.097 0.000 0.803 157 S HN 0.379 nan 8.310 nan 0.000 0.480 158 Q N 1.012 120.744 119.800 -0.113 0.000 2.119 158 Q HA 0.019 4.359 4.340 -0.001 0.000 0.201 158 Q C 2.186 178.155 176.000 -0.052 0.000 0.972 158 Q CA 1.338 57.081 55.803 -0.100 0.000 0.847 158 Q CB -0.475 28.206 28.738 -0.095 0.000 0.903 158 Q HN 0.763 nan 8.270 nan 0.000 0.433 159 A N 0.315 123.114 122.820 -0.035 0.000 1.975 159 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 159 A C 1.955 179.538 177.584 -0.002 0.000 1.170 159 A CA 0.658 52.687 52.037 -0.014 0.000 0.656 159 A CB -0.219 18.776 19.000 -0.008 0.000 0.821 159 A HN 0.284 nan 8.150 nan 0.000 0.449 160 R N -0.266 120.232 120.500 -0.004 0.000 2.081 160 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 160 R C 2.410 178.716 176.300 0.010 0.000 1.131 160 R CA 1.314 57.419 56.100 0.010 0.000 0.960 160 R CB -0.381 29.927 30.300 0.013 0.000 0.856 160 R HN 0.506 nan 8.270 nan 0.000 0.436 161 A N 1.016 123.830 122.820 -0.010 0.000 1.898 161 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 161 A C 1.542 179.127 177.584 0.002 0.000 1.181 161 A CA 1.596 53.624 52.037 -0.014 0.000 0.620 161 A CB -0.301 18.673 19.000 -0.043 0.000 0.819 161 A HN 0.135 nan 8.150 nan 0.000 0.442 162 D N -0.501 119.900 120.400 0.002 0.000 2.144 162 D HA -0.124 4.515 4.640 -0.001 0.000 0.199 162 D C 1.930 178.251 176.300 0.035 0.000 0.984 162 D CA 1.457 55.465 54.000 0.014 0.000 0.834 162 D CB -0.085 40.719 40.800 0.007 0.000 0.955 162 D HN 0.404 nan 8.370 nan 0.000 0.465 163 K N 0.262 120.687 120.400 0.041 0.000 2.097 163 K HA -0.019 4.301 4.320 -0.001 0.000 0.205 163 K C 1.998 178.655 176.600 0.095 0.000 1.050 163 K CA 0.952 57.278 56.287 0.066 0.000 0.938 163 K CB -0.227 32.310 32.500 0.061 0.000 0.718 163 K HN 0.101 nan 8.250 nan 0.000 0.442 164 M N 0.140 119.788 119.600 0.079 0.000 2.117 164 M HA -0.208 4.271 4.480 -0.001 0.000 0.262 164 M C 2.476 178.841 176.300 0.110 0.000 1.065 164 M CA 1.915 57.279 55.300 0.106 0.000 1.114 164 M CB -0.345 32.290 32.600 0.058 0.000 1.361 164 M HN 0.310 nan 8.290 nan 0.000 0.408 165 Q N 0.572 120.414 119.800 0.070 0.000 2.084 165 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 165 Q C 2.083 178.133 176.000 0.084 0.000 0.978 165 Q CA 1.499 57.342 55.803 0.067 0.000 0.844 165 Q CB -0.092 28.675 28.738 0.049 0.000 0.898 165 Q HN 0.413 nan 8.270 nan 0.000 0.426 166 E N 0.460 120.710 120.200 0.082 0.000 2.058 166 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 166 E C 2.050 178.722 176.600 0.121 0.000 0.997 166 E CA 1.290 57.738 56.400 0.079 0.000 0.801 166 E CB -0.212 29.531 29.700 0.071 0.000 0.746 166 E HN 0.472 nan 8.360 nan 0.000 0.450 167 L N 0.356 121.706 121.223 0.212 0.000 2.046 167 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 167 L C 2.762 179.798 176.870 0.277 0.000 1.077 167 L CA 1.732 56.799 54.840 0.379 0.000 0.747 167 L CB -0.747 41.610 42.059 0.496 0.000 0.896 167 L HN 0.129 nan 8.230 nan 0.000 0.432 168 T N -0.603 114.048 114.554 0.161 0.000 2.665 168 T HA -0.229 4.121 4.350 -0.001 0.000 0.268 168 T C 1.749 176.501 174.700 0.087 0.000 1.035 168 T CA 1.731 63.870 62.100 0.065 0.000 1.151 168 T CB -0.182 68.730 68.868 0.074 0.000 0.862 168 T HN 0.420 nan 8.240 nan 0.000 0.438 169 E N 0.280 120.527 120.200 0.077 0.000 2.051 169 E HA -0.049 4.300 4.350 -0.001 0.000 0.189 169 E C 2.587 179.164 176.600 -0.039 0.000 0.979 169 E CA 1.218 57.639 56.400 0.036 0.000 0.803 169 E CB -0.191 29.527 29.700 0.031 0.000 0.761 169 E HN 0.335 nan 8.360 nan 0.000 0.451 170 T N 0.660 115.150 114.554 -0.106 0.000 2.720 170 T HA -0.131 4.218 4.350 -0.001 0.000 0.268 170 T C 1.091 175.499 174.700 -0.486 0.000 1.037 170 T CA 1.168 63.060 62.100 -0.347 0.000 1.144 170 T CB -0.210 68.337 68.868 -0.534 0.000 0.864 170 T HN 0.074 nan 8.240 nan 0.000 0.444 171 F N 1.080 121.030 119.950 0.000 0.000 2.693 171 F HA 0.304 4.831 4.527 -0.001 0.000 0.303 171 F C 0.900 176.670 175.800 -0.049 0.000 1.097 171 F CA -0.539 57.449 58.000 -0.020 0.000 1.330 171 F CB -0.592 38.401 39.000 -0.012 0.000 1.067 171 F HN 0.059 nan 8.300 nan 0.000 0.565 172 Q N 0.969 120.802 119.800 0.055 0.000 2.439 172 Q HA -0.198 4.142 4.340 -0.001 0.000 0.325 172 Q C -0.569 175.455 176.000 0.041 0.000 1.372 172 Q CA 0.065 55.892 55.803 0.039 0.000 0.909 172 Q CB -1.527 27.222 28.738 0.019 0.000 1.167 172 Q HN 0.234 nan 8.270 nan 0.000 0.418 173 I N 1.336 121.911 120.570 0.009 0.000 2.389 173 I HA -0.000 4.169 4.170 -0.001 0.000 0.295 173 I C 0.796 177.060 176.117 0.246 0.000 1.117 173 I CA 0.530 61.808 61.300 -0.036 0.000 1.317 173 I CB 0.456 38.170 38.000 -0.478 0.000 1.431 173 I HN 0.197 nan 8.210 nan 0.000 0.521 174 D N 4.519 125.019 120.400 0.167 0.000 2.431 174 D HA 0.254 4.893 4.640 -0.001 0.000 0.213 174 D C 0.935 177.266 176.300 0.051 0.000 1.130 174 D CA 0.289 54.306 54.000 0.029 0.000 0.834 174 D CB 1.533 42.263 40.800 -0.116 0.000 0.985 174 D HN 0.624 nan 8.370 nan 0.000 0.504 175 G N 0.330 109.320 108.800 0.317 0.000 2.706 175 G HA2 0.562 4.522 3.960 -0.001 0.000 0.297 175 G HA3 0.562 4.522 3.960 -0.001 0.000 0.297 175 G C -0.947 174.209 174.900 0.427 0.000 1.403 175 G CA -0.681 44.627 45.100 0.347 0.000 0.954 175 G HN -0.009 nan 8.290 nan 0.000 0.500 176 V N -0.925 119.252 119.914 0.440 0.000 2.876 176 V HA 0.886 5.006 4.120 -0.001 0.000 0.312 176 V C -2.558 173.686 176.094 0.250 0.000 1.085 176 V CA -2.419 60.057 62.300 0.294 0.000 0.945 176 V CB 2.084 34.009 31.823 0.171 0.000 1.017 176 V HN 0.681 nan 8.190 nan 0.000 0.428 177 P HA 0.435 nan 4.420 nan 0.000 0.278 177 P C -0.476 176.962 177.300 0.228 0.000 1.238 177 P CA 0.156 63.330 63.100 0.123 0.000 0.794 177 P CB 1.106 32.747 31.700 -0.097 0.000 0.955 178 T N 1.238 115.968 114.554 0.293 0.000 2.841 178 T HA 0.399 4.749 4.350 -0.001 0.000 0.285 178 T C -0.537 174.391 174.700 0.381 0.000 0.991 178 T CA -0.398 61.918 62.100 0.360 0.000 0.966 178 T CB 1.119 70.186 68.868 0.331 0.000 0.962 178 T HN 0.088 nan 8.240 nan 0.000 0.438 179 V N 5.105 125.258 119.914 0.397 0.000 2.487 179 V HA 0.563 4.682 4.120 -0.001 0.000 0.298 179 V C -0.714 175.506 176.094 0.209 0.000 1.028 179 V CA -0.885 61.595 62.300 0.299 0.000 0.860 179 V CB 1.640 33.691 31.823 0.380 0.000 0.991 179 V HN 0.717 nan 8.190 nan 0.000 0.427 180 I N 5.301 125.956 120.570 0.142 0.000 2.436 180 I HA 0.510 4.679 4.170 -0.001 0.000 0.289 180 I C -0.268 175.862 176.117 0.022 0.000 1.010 180 I CA -0.695 60.661 61.300 0.093 0.000 1.098 180 I CB 1.880 39.931 38.000 0.085 0.000 1.266 180 I HN 0.237 nan 8.210 nan 0.000 0.434 181 V N 4.076 124.011 119.914 0.036 0.000 2.483 181 V HA 0.624 4.743 4.120 -0.001 0.000 0.295 181 V C 1.012 177.100 176.094 -0.010 0.000 1.035 181 V CA -0.174 62.124 62.300 -0.004 0.000 0.896 181 V CB 1.249 33.081 31.823 0.015 0.000 0.986 181 V HN 1.080 nan 8.190 nan 0.000 0.447 182 G N 3.326 112.082 108.800 -0.073 0.000 2.179 182 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.257 182 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.257 182 G C 1.212 176.031 174.900 -0.134 0.000 1.010 182 G CA 0.749 45.801 45.100 -0.080 0.000 0.736 182 G HN 2.289 nan 8.290 nan 0.000 0.513 183 G N -0.215 108.506 108.800 -0.132 0.000 2.220 183 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.269 183 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.269 183 G C 1.051 175.838 174.900 -0.187 0.000 0.977 183 G CA 1.857 46.866 45.100 -0.151 0.000 0.634 183 G HN 1.937 nan 8.290 nan 0.000 0.539 184 K N -1.801 118.437 120.400 -0.270 0.000 2.567 184 K HA 0.361 4.681 4.320 -0.001 0.000 0.218 184 K C -0.276 176.130 176.600 -0.324 0.000 1.440 184 K CA -0.398 55.671 56.287 -0.363 0.000 0.995 184 K CB 0.687 32.851 32.500 -0.560 0.000 1.186 184 K HN 0.212 nan 8.250 nan 0.000 0.593 185 Y N 3.050 123.371 120.300 0.035 0.000 2.356 185 Y HA 0.364 4.914 4.550 -0.001 0.000 0.334 185 Y C -0.394 175.553 175.900 0.079 0.000 0.958 185 Y CA -1.359 56.791 58.100 0.083 0.000 1.196 185 Y CB 1.540 39.991 38.460 -0.016 0.000 1.137 185 Y HN -0.061 nan 8.280 nan 0.000 0.485 186 K N 3.116 123.675 120.400 0.265 0.000 2.258 186 K HA 0.479 4.798 4.320 -0.001 0.000 0.284 186 K C -0.855 175.836 176.600 0.152 0.000 1.051 186 K CA -0.456 55.941 56.287 0.182 0.000 0.923 186 K CB 0.705 33.299 32.500 0.156 0.000 1.046 186 K HN 0.486 nan 8.250 nan 0.000 0.474 187 V N 4.814 124.759 119.914 0.052 0.000 2.521 187 V HA 0.033 4.152 4.120 -0.001 0.000 0.286 187 V C 0.069 176.083 176.094 -0.133 0.000 1.034 187 V CA -0.011 62.196 62.300 -0.156 0.000 1.045 187 V CB 0.991 32.506 31.823 -0.514 0.000 0.974 187 V HN 0.759 nan 8.190 nan 0.000 0.480 188 E N 4.816 124.949 120.200 -0.110 0.000 2.035 188 E HA 0.327 4.677 4.350 -0.001 0.000 0.271 188 E C -0.790 175.778 176.600 -0.054 0.000 0.953 188 E CA -0.273 56.119 56.400 -0.013 0.000 0.777 188 E CB 1.021 30.725 29.700 0.006 0.000 1.104 188 E HN 0.473 nan 8.360 nan 0.000 0.408 189 F N 0.984 120.958 119.950 0.039 0.000 2.456 189 F HA 0.171 4.697 4.527 -0.001 0.000 0.358 189 F C 1.432 177.164 175.800 -0.114 0.000 1.095 189 F CA -0.117 57.873 58.000 -0.017 0.000 1.216 189 F CB 1.141 40.141 39.000 -0.001 0.000 1.125 189 F HN 0.517 nan 8.300 nan 0.000 0.549 190 A N 1.856 124.708 122.820 0.053 0.000 1.911 190 A HA 0.119 4.438 4.320 -0.001 0.000 0.212 190 A C 0.141 177.637 177.584 -0.146 0.000 1.189 190 A CA 1.219 53.228 52.037 -0.046 0.000 0.639 190 A CB -0.271 18.706 19.000 -0.038 0.000 0.839 190 A HN 0.751 nan 8.150 nan 0.000 0.449 191 D N -4.769 115.554 120.400 -0.128 0.000 2.643 191 D HA 0.257 4.896 4.640 -0.001 0.000 0.283 191 D C 0.173 176.402 176.300 -0.120 0.000 1.242 191 D CA -0.826 52.967 54.000 -0.345 0.000 0.863 191 D CB -0.372 40.274 40.800 -0.257 0.000 1.382 191 D HN 0.180 nan 8.370 nan 0.000 0.444 192 W N 0.126 121.458 121.300 0.054 0.000 2.381 192 W HA 0.006 4.665 4.660 -0.001 0.000 0.301 192 W C 1.987 178.579 176.519 0.122 0.000 1.205 192 W CA 0.350 57.727 57.345 0.053 0.000 1.285 192 W CB -0.073 29.344 29.460 -0.071 0.000 1.133 192 W HN 0.326 nan 8.180 nan 0.000 0.521 193 E N 0.696 121.039 120.200 0.238 0.000 2.051 193 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 193 E C 2.259 178.910 176.600 0.085 0.000 0.991 193 E CA 1.988 58.468 56.400 0.133 0.000 0.799 193 E CB -0.925 28.825 29.700 0.083 0.000 0.748 193 E HN 0.307 nan 8.360 nan 0.000 0.449 194 S N 0.224 115.970 115.700 0.076 0.000 2.419 194 S HA -0.076 4.393 4.470 -0.001 0.000 0.233 194 S C 2.206 176.827 174.600 0.034 0.000 1.016 194 S CA 1.153 59.375 58.200 0.036 0.000 0.974 194 S CB -0.697 62.511 63.200 0.014 0.000 0.786 194 S HN 0.280 nan 8.310 nan 0.000 0.492 195 G N 1.737 110.621 108.800 0.141 0.000 2.448 195 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.219 195 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.219 195 G C 1.437 176.338 174.900 0.003 0.000 1.127 195 G CA 1.016 46.137 45.100 0.035 0.000 0.766 195 G HN 0.394 nan 8.290 nan 0.000 0.552 196 M N 1.235 120.839 119.600 0.006 0.000 2.159 196 M HA -0.017 4.463 4.480 -0.001 0.000 0.263 196 M C 2.193 178.365 176.300 -0.213 0.000 1.063 196 M CA 0.746 55.889 55.300 -0.261 0.000 1.110 196 M CB -1.246 30.972 32.600 -0.637 0.000 1.374 196 M HN 0.138 nan 8.290 nan 0.000 0.411 197 N N 0.321 118.956 118.700 -0.108 0.000 2.120 197 N HA -0.107 4.632 4.740 -0.001 0.000 0.188 197 N C 1.712 177.192 175.510 -0.050 0.000 1.024 197 N CA 1.855 54.880 53.050 -0.042 0.000 0.852 197 N CB -0.811 37.660 38.487 -0.026 0.000 1.003 197 N HN 0.361 nan 8.380 nan 0.000 0.424 198 T N 2.111 116.617 114.554 -0.080 0.000 2.720 198 T HA -0.047 4.303 4.350 -0.001 0.000 0.268 198 T C 2.130 176.761 174.700 -0.115 0.000 1.037 198 T CA 0.790 62.822 62.100 -0.114 0.000 1.144 198 T CB -0.269 68.504 68.868 -0.158 0.000 0.864 198 T HN 0.192 nan 8.240 nan 0.000 0.444 199 I N 1.349 121.873 120.570 -0.077 0.000 2.163 199 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 199 I C 2.355 178.455 176.117 -0.029 0.000 1.085 199 I CA 1.347 62.629 61.300 -0.030 0.000 1.347 199 I CB -0.426 37.622 38.000 0.079 0.000 1.044 199 I HN 0.151 nan 8.210 nan 0.000 0.408 200 D N 0.794 121.214 120.400 0.033 0.000 2.123 200 D HA -0.147 4.493 4.640 -0.001 0.000 0.196 200 D C 2.339 178.607 176.300 -0.053 0.000 0.992 200 D CA 1.281 55.297 54.000 0.026 0.000 0.833 200 D CB -0.333 40.527 40.800 0.100 0.000 0.954 200 D HN 0.302 nan 8.370 nan 0.000 0.455 201 L N 0.138 121.313 121.223 -0.080 0.000 2.046 201 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 201 L C 2.571 179.322 176.870 -0.197 0.000 1.077 201 L CA 0.635 55.399 54.840 -0.128 0.000 0.747 201 L CB -0.365 41.611 42.059 -0.138 0.000 0.896 201 L HN 0.038 nan 8.230 nan 0.000 0.432 202 L N -0.393 120.691 121.223 -0.232 0.000 2.083 202 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 202 L C 2.886 179.656 176.870 -0.168 0.000 1.083 202 L CA 1.072 55.737 54.840 -0.292 0.000 0.752 202 L CB -0.709 41.200 42.059 -0.250 0.000 0.899 202 L HN 0.245 nan 8.230 nan 0.000 0.433 203 A N 0.068 122.808 122.820 -0.134 0.000 1.902 203 A HA -0.303 4.017 4.320 -0.001 0.000 0.217 203 A C 1.961 179.485 177.584 -0.099 0.000 1.181 203 A CA 2.194 54.156 52.037 -0.125 0.000 0.623 203 A CB -0.654 18.241 19.000 -0.174 0.000 0.818 203 A HN 0.482 nan 8.150 nan 0.000 0.443 204 D N -0.688 119.652 120.400 -0.099 0.000 2.117 204 D HA -0.184 4.455 4.640 -0.001 0.000 0.198 204 D C 1.957 178.209 176.300 -0.080 0.000 0.982 204 D CA 1.670 55.622 54.000 -0.080 0.000 0.828 204 D CB -0.124 40.632 40.800 -0.074 0.000 0.967 204 D HN 0.475 nan 8.370 nan 0.000 0.464 205 K N -0.127 120.199 120.400 -0.123 0.000 2.032 205 K HA -0.142 4.177 4.320 -0.001 0.000 0.209 205 K C 2.010 178.589 176.600 -0.034 0.000 1.048 205 K CA 1.385 57.594 56.287 -0.130 0.000 0.927 205 K CB -0.184 32.135 32.500 -0.301 0.000 0.712 205 K HN 0.051 nan 8.250 nan 0.000 0.441 206 V N 1.329 121.247 119.914 0.008 0.000 2.261 206 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 206 V C 2.580 178.683 176.094 0.017 0.000 1.047 206 V CA 2.171 64.510 62.300 0.066 0.000 1.015 206 V CB -0.608 31.251 31.823 0.060 0.000 0.642 206 V HN 0.426 nan 8.190 nan 0.000 0.446 207 R N -0.146 120.346 120.500 -0.014 0.000 2.096 207 R HA -0.208 4.131 4.340 -0.001 0.000 0.240 207 R C 2.229 178.524 176.300 -0.008 0.000 1.139 207 R CA 1.933 58.023 56.100 -0.017 0.000 0.952 207 R CB -0.122 30.159 30.300 -0.032 0.000 0.854 207 R HN 0.503 nan 8.270 nan 0.000 0.436 208 E N 0.049 120.243 120.200 -0.011 0.000 2.230 208 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 208 E C 1.750 178.353 176.600 0.004 0.000 0.987 208 E CA 0.658 57.054 56.400 -0.007 0.000 0.841 208 E CB 0.067 29.757 29.700 -0.016 0.000 0.783 208 E HN 0.498 nan 8.360 nan 0.000 0.481 209 E N 1.033 121.242 120.200 0.015 0.000 2.051 209 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 209 E C 2.064 178.678 176.600 0.023 0.000 0.991 209 E CA 0.920 57.338 56.400 0.031 0.000 0.799 209 E CB -0.016 29.722 29.700 0.064 0.000 0.748 209 E HN 0.287 nan 8.360 nan 0.000 0.449 210 Q N 0.390 120.202 119.800 0.020 0.000 2.224 210 Q HA -0.124 4.216 4.340 -0.001 0.000 0.203 210 Q C 1.931 177.937 176.000 0.010 0.000 0.970 210 Q CA 0.970 56.781 55.803 0.014 0.000 0.865 210 Q CB 0.061 28.806 28.738 0.012 0.000 0.922 210 Q HN 0.120 nan 8.270 nan 0.000 0.445 211 K N 0.257 120.662 120.400 0.008 0.000 2.076 211 K HA 0.007 4.327 4.320 -0.001 0.000 0.204 211 K C 2.021 178.625 176.600 0.006 0.000 1.051 211 K CA 0.911 57.202 56.287 0.005 0.000 0.949 211 K CB -0.020 32.481 32.500 0.002 0.000 0.726 211 K HN 0.077 nan 8.250 nan 0.000 0.443 212 A N 1.136 123.961 122.820 0.007 0.000 2.067 212 A HA -0.048 4.272 4.320 -0.001 0.000 0.219 212 A C 2.160 179.750 177.584 0.010 0.000 1.158 212 A CA 1.691 53.733 52.037 0.008 0.000 0.661 212 A CB -0.415 18.590 19.000 0.009 0.000 0.801 212 A HN 0.315 nan 8.150 nan 0.000 0.452 213 A N -1.749 121.078 122.820 0.011 0.000 2.132 213 A HA 0.438 4.758 4.320 -0.001 0.000 0.213 213 A C 1.595 179.184 177.584 0.010 0.000 1.154 213 A CA 1.263 53.307 52.037 0.012 0.000 0.753 213 A CB -0.573 18.435 19.000 0.014 0.000 0.826 213 A HN 0.770 nan 8.150 nan 0.000 0.469 214 Q N 0.000 119.805 119.800 0.008 0.000 2.315 214 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 214 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 214 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 214 Q HN 0.000 nan 8.270 nan 0.000 0.481