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 2wkj_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHHATNLRGV MAALLTPFDQ QQALDKASLR RLVQFNIQQG IDGLYVGGST DATA SEQUENCE GEAFVQSLSE REQVLEIVAE EAKGKIKLIA HVGCVSTAES QQLAASAKRY DATA SEQUENCE GFDAVSAVTP FYYPFSFEEH CDHYRAIIDS ADGLPMVVYN IPALSGVKLT DATA SEQUENCE LDQINTLVTL PGVGALXQTS GDLYQMEQIR REHPDLVLYN GYDNIFASGL DATA SEQUENCE LAGADGGIGS TYNIMGWRYQ GIVKALKEGD IQTAQKLQTE CNKVIDLLIK DATA SEQUENCE TGVFRGLKTV LHYMDVVSVP LCRKPFGPVD EKYLPELKAL AQQLMQER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.331 175.328 0.005 0.000 0.993 -1 H CA 0.000 56.049 56.048 0.001 0.000 1.023 -1 H CB 0.000 29.765 29.762 0.005 0.000 1.292 0 H N 0.041 119.193 119.070 0.136 0.000 2.387 0 H HA -0.128 4.422 4.556 -0.010 0.000 0.299 0 H C 1.982 177.345 175.328 0.058 0.000 1.090 0 H CA 2.548 58.642 56.048 0.076 0.000 1.332 0 H CB -1.661 28.132 29.762 0.051 0.000 1.386 0 H HN 0.719 nan 8.280 nan 0.000 0.516 1 H N -0.492 118.613 119.070 0.059 0.000 2.422 1 H HA 0.382 4.933 4.556 -0.010 0.000 0.298 1 H C 2.676 178.036 175.328 0.052 0.000 1.098 1 H CA 1.868 57.945 56.048 0.048 0.000 1.315 1 H CB -0.648 29.140 29.762 0.044 0.000 1.382 1 H HN 0.994 nan 8.280 nan 0.000 0.523 2 A N -0.522 122.335 122.820 0.063 0.000 2.307 2 A HA 0.185 4.499 4.320 -0.010 0.000 0.218 2 A C 2.307 179.917 177.584 0.042 0.000 1.228 2 A CA 1.071 53.142 52.037 0.058 0.000 0.857 2 A CB -1.036 18.004 19.000 0.066 0.000 0.897 2 A HN 0.569 nan 8.150 nan 0.000 0.495 3 T N 2.336 116.911 114.554 0.035 0.000 2.684 3 T HA -0.270 4.074 4.350 -0.010 0.000 0.267 3 T C 1.760 176.476 174.700 0.027 0.000 1.032 3 T CA 2.351 64.464 62.100 0.021 0.000 1.155 3 T CB -0.608 68.275 68.868 0.024 0.000 0.857 3 T HN 0.859 nan 8.240 nan 0.000 0.457 4 N N 1.098 119.822 118.700 0.040 0.000 2.609 4 N HA -0.005 4.730 4.740 -0.010 0.000 0.190 4 N C 1.396 176.949 175.510 0.072 0.000 1.157 4 N CA 0.546 53.625 53.050 0.049 0.000 0.918 4 N CB -0.846 37.669 38.487 0.046 0.000 0.978 4 N HN 0.472 nan 8.380 nan 0.000 0.448 5 L N -0.944 120.328 121.223 0.082 0.000 2.592 5 L HA 0.173 4.507 4.340 -0.010 0.000 0.227 5 L C 1.255 178.221 176.870 0.161 0.000 1.127 5 L CA -0.320 54.608 54.840 0.146 0.000 0.884 5 L CB -0.108 42.059 42.059 0.179 0.000 1.065 5 L HN 0.113 nan 8.230 nan 0.000 0.457 6 R N 0.984 121.522 120.500 0.063 0.000 2.590 6 R HA 0.417 4.752 4.340 -0.010 0.000 0.274 6 R C 0.173 176.547 176.300 0.124 0.000 1.061 6 R CA 0.941 57.057 56.100 0.027 0.000 1.081 6 R CB 0.530 30.822 30.300 -0.014 0.000 0.984 6 R HN 0.177 nan 8.270 nan 0.000 0.448 7 G N 1.142 110.052 108.800 0.182 0.000 2.320 7 G HA2 0.004 3.958 3.960 -0.010 0.000 0.274 7 G HA3 0.004 3.958 3.960 -0.010 0.000 0.274 7 G C -1.760 173.320 174.900 0.301 0.000 1.324 7 G CA -0.577 44.647 45.100 0.208 0.000 0.957 7 G HN 0.505 nan 8.290 nan 0.000 0.481 8 V N 1.647 121.692 119.914 0.218 0.000 2.313 8 V HA 0.652 4.766 4.120 -0.010 0.000 0.278 8 V C 0.217 176.417 176.094 0.176 0.000 1.017 8 V CA -0.125 62.291 62.300 0.194 0.000 0.823 8 V CB 0.907 32.747 31.823 0.028 0.000 1.010 8 V HN 0.607 nan 8.190 nan 0.000 0.443 9 M N 4.078 123.814 119.600 0.226 0.000 2.253 9 M HA 0.663 5.137 4.480 -0.010 0.000 0.314 9 M C 0.021 176.391 176.300 0.117 0.000 1.019 9 M CA -0.530 54.846 55.300 0.126 0.000 0.932 9 M CB 2.157 34.762 32.600 0.008 0.000 1.606 9 M HN 0.569 nan 8.290 nan 0.000 0.430 10 A N 2.466 125.364 122.820 0.129 0.000 2.450 10 A HA 0.620 4.934 4.320 -0.010 0.000 0.255 10 A C 0.443 177.968 177.584 -0.098 0.000 1.096 10 A CA -0.429 51.611 52.037 0.005 0.000 0.778 10 A CB 0.184 19.230 19.000 0.077 0.000 1.031 10 A HN 0.933 nan 8.150 nan 0.000 0.494 11 A N 3.101 125.773 122.820 -0.248 0.000 2.544 11 A HA 0.454 4.768 4.320 -0.010 0.000 0.301 11 A C 0.145 177.654 177.584 -0.126 0.000 1.368 11 A CA -0.329 51.614 52.037 -0.157 0.000 1.045 11 A CB -0.639 18.196 19.000 -0.275 0.000 1.129 11 A HN 1.115 nan 8.150 nan 0.000 0.540 12 L N 3.258 124.441 121.223 -0.066 0.000 2.490 12 L HA 0.223 4.557 4.340 -0.010 0.000 0.274 12 L C 0.048 176.828 176.870 -0.149 0.000 1.201 12 L CA 0.447 55.240 54.840 -0.078 0.000 0.869 12 L CB 0.203 42.236 42.059 -0.043 0.000 1.123 12 L HN 0.605 nan 8.230 nan 0.000 0.484 13 L N 4.034 125.162 121.223 -0.159 0.000 2.436 13 L HA 0.308 4.642 4.340 -0.010 0.000 0.265 13 L C 0.407 177.134 176.870 -0.239 0.000 1.168 13 L CA -0.200 54.505 54.840 -0.225 0.000 0.815 13 L CB 0.716 42.666 42.059 -0.182 0.000 1.109 13 L HN 0.595 nan 8.230 nan 0.000 0.462 14 T N 2.946 117.303 114.554 -0.329 0.000 2.781 14 T HA 0.323 4.668 4.350 -0.010 0.000 0.305 14 T C -2.417 171.834 174.700 -0.748 0.000 1.001 14 T CA -1.237 60.585 62.100 -0.462 0.000 0.950 14 T CB 1.021 69.611 68.868 -0.463 0.000 0.955 14 T HN 0.252 nan 8.240 nan 0.000 0.471 15 P HA 0.384 nan 4.420 nan 0.000 0.271 15 P C -0.846 176.079 177.300 -0.625 0.000 1.216 15 P CA -0.295 62.525 63.100 -0.466 0.000 0.776 15 P CB 0.414 31.977 31.700 -0.228 0.000 0.881 16 F N 0.730 120.660 119.950 -0.034 0.000 2.598 16 F HA 0.436 4.956 4.527 -0.011 0.000 0.327 16 F C 0.769 176.553 175.800 -0.026 0.000 1.057 16 F CA -0.610 57.377 58.000 -0.023 0.000 0.957 16 F CB 0.848 39.841 39.000 -0.011 0.000 1.278 16 F HN 0.262 nan 8.300 nan 0.000 0.484 17 D N -0.574 119.941 120.400 0.192 0.000 2.569 17 D HA 0.238 4.872 4.640 -0.010 0.000 0.266 17 D C 0.672 177.015 176.300 0.071 0.000 1.164 17 D CA -0.495 53.559 54.000 0.090 0.000 1.071 17 D CB 0.383 41.218 40.800 0.059 0.000 1.183 17 D HN 0.396 nan 8.370 nan 0.000 0.613 18 Q N -1.352 118.468 119.800 0.033 0.000 2.291 18 Q HA -0.103 4.231 4.340 -0.010 0.000 0.206 18 Q C 1.363 177.371 176.000 0.014 0.000 0.976 18 Q CA 1.636 57.449 55.803 0.017 0.000 0.875 18 Q CB -0.130 28.612 28.738 0.006 0.000 0.927 18 Q HN 0.453 nan 8.270 nan 0.000 0.450 19 Q N -0.316 119.495 119.800 0.019 0.000 2.403 19 Q HA 0.104 4.438 4.340 -0.010 0.000 0.203 19 Q C -0.258 175.740 176.000 -0.002 0.000 0.932 19 Q CA 0.248 56.056 55.803 0.009 0.000 0.945 19 Q CB 0.533 29.279 28.738 0.013 0.000 1.045 19 Q HN 0.255 nan 8.270 nan 0.000 0.511 20 Q N -2.716 117.086 119.800 0.003 0.000 2.424 20 Q HA -0.225 4.109 4.340 -0.010 0.000 0.234 20 Q C -0.269 175.719 176.000 -0.020 0.000 0.748 20 Q CA 0.821 56.585 55.803 -0.066 0.000 1.286 20 Q CB -2.222 26.426 28.738 -0.150 0.000 1.494 20 Q HN 0.440 nan 8.270 nan 0.000 0.683 21 A N 0.730 123.595 122.820 0.076 0.000 2.332 21 A HA 0.527 4.841 4.320 -0.010 0.000 0.258 21 A C 0.632 178.370 177.584 0.256 0.000 1.087 21 A CA -0.416 51.695 52.037 0.123 0.000 0.802 21 A CB 0.337 19.381 19.000 0.073 0.000 1.042 21 A HN 0.270 nan 8.150 nan 0.000 0.489 22 L N 1.084 122.447 121.223 0.233 0.000 2.525 22 L HA 0.052 4.387 4.340 -0.010 0.000 0.278 22 L C 0.123 177.032 176.870 0.065 0.000 1.218 22 L CA 0.131 55.067 54.840 0.160 0.000 0.878 22 L CB 0.219 42.325 42.059 0.078 0.000 1.127 22 L HN 0.706 nan 8.230 nan 0.000 0.492 23 D N 2.943 123.339 120.400 -0.006 0.000 2.485 23 D HA 0.141 4.775 4.640 -0.010 0.000 0.229 23 D C 0.643 176.914 176.300 -0.049 0.000 1.101 23 D CA -0.364 53.625 54.000 -0.019 0.000 0.906 23 D CB 0.942 41.728 40.800 -0.024 0.000 1.019 23 D HN 0.361 nan 8.370 nan 0.000 0.516 24 K N 1.738 122.120 120.400 -0.031 0.000 2.155 24 K HA -0.016 4.298 4.320 -0.010 0.000 0.203 24 K C 1.799 178.377 176.600 -0.037 0.000 1.052 24 K CA 0.966 57.230 56.287 -0.039 0.000 0.948 24 K CB 0.225 32.708 32.500 -0.029 0.000 0.728 24 K HN 0.391 nan 8.250 nan 0.000 0.448 25 A N 0.948 123.752 122.820 -0.027 0.000 1.898 25 A HA -0.120 4.195 4.320 -0.010 0.000 0.216 25 A C 2.161 179.728 177.584 -0.029 0.000 1.181 25 A CA 1.649 53.672 52.037 -0.023 0.000 0.620 25 A CB -0.417 18.574 19.000 -0.015 0.000 0.819 25 A HN 0.137 nan 8.150 nan 0.000 0.442 26 S N -0.551 115.126 115.700 -0.038 0.000 2.402 26 S HA -0.093 4.372 4.470 -0.010 0.000 0.229 26 S C 1.818 176.382 174.600 -0.060 0.000 1.021 26 S CA 1.184 59.355 58.200 -0.049 0.000 0.974 26 S CB -0.366 62.800 63.200 -0.057 0.000 0.800 26 S HN 0.491 nan 8.310 nan 0.000 0.484 27 L N 2.498 123.678 121.223 -0.071 0.000 1.989 27 L HA -0.101 4.233 4.340 -0.010 0.000 0.211 27 L C 2.223 179.069 176.870 -0.040 0.000 1.071 27 L CA 1.779 56.575 54.840 -0.073 0.000 0.749 27 L CB -0.505 41.503 42.059 -0.084 0.000 0.890 27 L HN 0.139 nan 8.230 nan 0.000 0.431 28 R N -0.844 119.636 120.500 -0.032 0.000 2.083 28 R HA -0.195 4.139 4.340 -0.010 0.000 0.237 28 R C 2.476 178.777 176.300 0.002 0.000 1.137 28 R CA 1.755 57.845 56.100 -0.017 0.000 0.951 28 R CB -0.555 29.734 30.300 -0.019 0.000 0.851 28 R HN 0.372 nan 8.270 nan 0.000 0.434 29 R N 0.717 121.216 120.500 -0.001 0.000 2.091 29 R HA -0.152 4.183 4.340 -0.010 0.000 0.238 29 R C 2.289 178.623 176.300 0.056 0.000 1.136 29 R CA 1.258 57.369 56.100 0.018 0.000 0.959 29 R CB -0.285 30.008 30.300 -0.012 0.000 0.856 29 R HN 0.104 nan 8.270 nan 0.000 0.437 30 L N 0.322 121.562 121.223 0.028 0.000 2.093 30 L HA -0.109 4.225 4.340 -0.010 0.000 0.208 30 L C 1.973 178.914 176.870 0.118 0.000 1.085 30 L CA 1.442 56.326 54.840 0.073 0.000 0.755 30 L CB -0.307 41.754 42.059 0.003 0.000 0.904 30 L HN -0.032 nan 8.230 nan 0.000 0.435 31 V N -0.347 119.602 119.914 0.058 0.000 2.287 31 V HA -0.294 3.820 4.120 -0.010 0.000 0.248 31 V C 2.674 178.807 176.094 0.065 0.000 1.053 31 V CA 1.797 64.125 62.300 0.047 0.000 1.027 31 V CB -0.689 31.140 31.823 0.009 0.000 0.646 31 V HN 0.515 nan 8.190 nan 0.000 0.447 32 Q N -1.158 118.685 119.800 0.073 0.000 2.119 32 Q HA -0.160 4.174 4.340 -0.010 0.000 0.201 32 Q C 2.079 178.149 176.000 0.117 0.000 0.972 32 Q CA 1.587 57.433 55.803 0.072 0.000 0.847 32 Q CB -0.591 28.183 28.738 0.061 0.000 0.903 32 Q HN 0.656 nan 8.270 nan 0.000 0.433 33 F N 2.416 122.377 119.950 0.017 0.000 2.126 33 F HA -0.188 4.333 4.527 -0.010 0.000 0.299 33 F C 1.865 177.702 175.800 0.062 0.000 1.096 33 F CA 1.240 59.263 58.000 0.038 0.000 1.255 33 F CB -0.199 38.827 39.000 0.043 0.000 0.997 33 F HN 0.103 nan 8.300 nan 0.000 0.479 34 N N 0.732 119.496 118.700 0.107 0.000 2.120 34 N HA -0.174 4.560 4.740 -0.010 0.000 0.188 34 N C 2.139 177.641 175.510 -0.013 0.000 1.024 34 N CA 1.825 54.896 53.050 0.034 0.000 0.852 34 N CB -0.365 38.175 38.487 0.089 0.000 1.003 34 N HN 0.351 nan 8.380 nan 0.000 0.424 35 I N 1.661 122.231 120.570 0.000 0.000 2.208 35 I HA -0.287 3.877 4.170 -0.010 0.000 0.245 35 I C 2.051 178.145 176.117 -0.037 0.000 1.097 35 I CA 1.291 62.585 61.300 -0.010 0.000 1.363 35 I CB -0.201 37.796 38.000 -0.004 0.000 1.051 35 I HN 0.155 nan 8.210 nan 0.000 0.413 36 Q N -0.130 119.625 119.800 -0.075 0.000 2.369 36 Q HA -0.215 4.120 4.340 -0.010 0.000 0.206 36 Q C 1.995 177.912 176.000 -0.139 0.000 0.963 36 Q CA 0.799 56.537 55.803 -0.108 0.000 0.894 36 Q CB -0.013 28.649 28.738 -0.127 0.000 0.965 36 Q HN 0.478 nan 8.270 nan 0.000 0.475 37 Q N -0.614 119.106 119.800 -0.132 0.000 2.369 37 Q HA 0.006 4.340 4.340 -0.010 0.000 0.206 37 Q C 0.855 176.875 176.000 0.034 0.000 0.963 37 Q CA 0.867 56.658 55.803 -0.020 0.000 0.894 37 Q CB 0.314 29.093 28.738 0.070 0.000 0.965 37 Q HN 0.517 nan 8.270 nan 0.000 0.475 38 G N 0.353 109.153 108.800 -0.001 0.000 2.137 38 G HA2 -0.287 3.667 3.960 -0.010 0.000 0.237 38 G HA3 -0.287 3.667 3.960 -0.010 0.000 0.237 38 G C -0.023 174.895 174.900 0.030 0.000 1.002 38 G CA -0.011 45.097 45.100 0.014 0.000 0.702 38 G HN 0.292 nan 8.290 nan 0.000 0.515 39 I N 1.005 121.595 120.570 0.032 0.000 2.872 39 I HA 0.159 4.323 4.170 -0.010 0.000 0.291 39 I C 1.302 177.445 176.117 0.043 0.000 1.216 39 I CA 0.041 61.365 61.300 0.041 0.000 1.424 39 I CB 0.605 38.638 38.000 0.055 0.000 1.351 39 I HN 0.177 nan 8.210 nan 0.000 0.592 40 D N 4.752 125.187 120.400 0.058 0.000 2.317 40 D HA 0.155 4.790 4.640 -0.010 0.000 0.211 40 D C 0.609 176.947 176.300 0.063 0.000 0.966 40 D CA 1.050 55.089 54.000 0.065 0.000 0.876 40 D CB 0.220 41.074 40.800 0.091 0.000 0.927 40 D HN 0.681 nan 8.370 nan 0.000 0.519 41 G N -0.702 108.137 108.800 0.065 0.000 2.349 41 G HA2 0.471 4.425 3.960 -0.010 0.000 0.294 41 G HA3 0.471 4.425 3.960 -0.010 0.000 0.294 41 G C -1.989 172.947 174.900 0.060 0.000 1.380 41 G CA -0.838 44.297 45.100 0.057 0.000 0.811 41 G HN 0.029 nan 8.290 nan 0.000 0.519 42 L N -0.088 121.170 121.223 0.058 0.000 2.381 42 L HA 0.535 4.869 4.340 -0.010 0.000 0.268 42 L C -1.440 175.498 176.870 0.114 0.000 0.997 42 L CA -0.977 53.904 54.840 0.069 0.000 0.818 42 L CB 2.691 44.779 42.059 0.049 0.000 1.310 42 L HN 0.650 nan 8.230 nan 0.000 0.416 43 Y N 2.977 123.238 120.300 -0.064 0.000 2.402 43 Y HA 0.552 5.096 4.550 -0.010 0.000 0.332 43 Y C -0.714 175.146 175.900 -0.067 0.000 0.960 43 Y CA -0.625 57.422 58.100 -0.088 0.000 1.228 43 Y CB 1.213 39.538 38.460 -0.224 0.000 1.120 43 Y HN 0.210 nan 8.280 nan 0.000 0.491 44 V N 5.422 125.232 119.914 -0.173 0.000 2.427 44 V HA 0.531 4.646 4.120 -0.010 0.000 0.286 44 V C 0.718 176.695 176.094 -0.195 0.000 1.034 44 V CA -0.165 62.071 62.300 -0.106 0.000 0.893 44 V CB 1.081 32.936 31.823 0.054 0.000 0.982 44 V HN 1.029 nan 8.190 nan 0.000 0.452 45 G N 3.420 112.135 108.800 -0.141 0.000 2.198 45 G HA2 -0.133 3.821 3.960 -0.010 0.000 0.257 45 G HA3 -0.133 3.821 3.960 -0.010 0.000 0.257 45 G C 0.472 175.327 174.900 -0.074 0.000 1.042 45 G CA 0.181 45.208 45.100 -0.122 0.000 0.791 45 G HN 1.309 nan 8.290 nan 0.000 0.502 46 G N -0.704 108.014 108.800 -0.137 0.000 2.509 46 G HA2 0.569 4.523 3.960 -0.010 0.000 0.269 46 G HA3 0.569 4.523 3.960 -0.010 0.000 0.269 46 G C 1.328 176.101 174.900 -0.213 0.000 1.416 46 G CA 0.881 45.870 45.100 -0.185 0.000 1.052 46 G HN 0.614 nan 8.290 nan 0.000 0.542 47 S N -0.672 115.004 115.700 -0.039 0.000 2.353 47 S HA -0.163 4.301 4.470 -0.010 0.000 0.222 47 S C 2.548 177.047 174.600 -0.167 0.000 1.035 47 S CA 2.063 60.328 58.200 0.109 0.000 1.025 47 S CB -0.583 62.828 63.200 0.352 0.000 0.902 47 S HN 0.606 nan 8.310 nan 0.000 0.440 48 T N 1.325 115.671 114.554 -0.348 0.000 2.833 48 T HA -0.042 4.302 4.350 -0.010 0.000 0.269 48 T C 1.789 176.025 174.700 -0.774 0.000 1.054 48 T CA 1.240 62.789 62.100 -0.919 0.000 1.135 48 T CB -0.559 68.026 68.868 -0.472 0.000 0.869 48 T HN 0.551 nan 8.240 nan 0.000 0.466 49 G N 0.442 108.999 108.800 -0.406 0.000 2.956 49 G HA2 0.083 4.037 3.960 -0.010 0.000 0.207 49 G HA3 0.083 4.037 3.960 -0.010 0.000 0.207 49 G C 0.195 174.965 174.900 -0.216 0.000 1.162 49 G CA -0.082 44.842 45.100 -0.293 0.000 0.796 49 G HN 0.597 nan 8.290 nan 0.000 0.527 50 E N -1.606 118.464 120.200 -0.217 0.000 2.513 50 E HA -0.298 4.046 4.350 -0.010 0.000 0.257 50 E C 1.746 178.322 176.600 -0.039 0.000 1.098 50 E CA 0.029 56.438 56.400 0.015 0.000 0.752 50 E CB -1.448 28.387 29.700 0.225 0.000 1.324 50 E HN 0.510 nan 8.360 nan 0.000 0.403 51 A N -0.046 122.590 122.820 -0.306 0.000 1.927 51 A HA -0.191 4.123 4.320 -0.010 0.000 0.220 51 A C 1.445 178.849 177.584 -0.299 0.000 1.185 51 A CA 1.866 53.642 52.037 -0.435 0.000 0.639 51 A CB -0.460 18.051 19.000 -0.815 0.000 0.820 51 A HN 0.330 nan 8.150 nan 0.000 0.451 52 F N -0.667 119.412 119.950 0.215 0.000 2.804 52 F HA 0.175 4.700 4.527 -0.004 0.000 0.303 52 F C 1.464 177.359 175.800 0.158 0.000 1.154 52 F CA 0.491 58.620 58.000 0.216 0.000 1.401 52 F CB -0.118 39.038 39.000 0.261 0.000 1.106 52 F HN 0.141 nan 8.300 nan 0.000 0.568 53 V N -3.038 117.005 119.914 0.215 0.000 3.176 53 V HA 0.363 4.477 4.120 -0.010 0.000 0.332 53 V C 0.008 176.154 176.094 0.087 0.000 1.414 53 V CA -0.264 62.121 62.300 0.141 0.000 1.133 53 V CB -0.680 31.221 31.823 0.130 0.000 1.088 53 V HN 0.151 nan 8.190 nan 0.000 0.473 54 Q N 1.233 121.094 119.800 0.102 0.000 2.387 54 Q HA 0.654 4.988 4.340 -0.010 0.000 0.273 54 Q C 0.125 176.170 176.000 0.074 0.000 1.089 54 Q CA -0.291 55.565 55.803 0.088 0.000 0.824 54 Q CB 2.470 31.272 28.738 0.107 0.000 1.367 54 Q HN 0.640 nan 8.270 nan 0.000 0.443 55 S N 0.446 116.181 115.700 0.058 0.000 2.624 55 S HA 0.229 4.694 4.470 -0.010 0.000 0.263 55 S C 1.157 175.782 174.600 0.041 0.000 1.287 55 S CA -0.573 57.656 58.200 0.048 0.000 0.990 55 S CB 0.389 63.610 63.200 0.036 0.000 0.950 55 S HN 0.662 nan 8.310 nan 0.000 0.561 56 L N 0.928 122.170 121.223 0.032 0.000 2.046 56 L HA -0.095 4.239 4.340 -0.010 0.000 0.208 56 L C 3.101 179.983 176.870 0.022 0.000 1.077 56 L CA 1.631 56.482 54.840 0.018 0.000 0.747 56 L CB -1.043 41.021 42.059 0.008 0.000 0.896 56 L HN 0.930 nan 8.230 nan 0.000 0.432 57 S N -0.021 115.695 115.700 0.026 0.000 2.359 57 S HA -0.236 4.228 4.470 -0.010 0.000 0.224 57 S C 1.828 176.450 174.600 0.037 0.000 1.035 57 S CA 1.729 59.948 58.200 0.033 0.000 1.018 57 S CB -0.118 63.099 63.200 0.029 0.000 0.876 57 S HN 0.446 nan 8.310 nan 0.000 0.448 58 E N 0.340 120.564 120.200 0.040 0.000 2.051 58 E HA -0.136 4.208 4.350 -0.010 0.000 0.192 58 E C 2.540 179.160 176.600 0.034 0.000 0.991 58 E CA 1.170 57.599 56.400 0.048 0.000 0.799 58 E CB -0.138 29.609 29.700 0.077 0.000 0.748 58 E HN 0.492 nan 8.360 nan 0.000 0.449 59 R N 0.792 121.307 120.500 0.025 0.000 2.081 59 R HA -0.146 4.188 4.340 -0.010 0.000 0.235 59 R C 2.263 178.566 176.300 0.006 0.000 1.131 59 R CA 1.365 57.464 56.100 -0.002 0.000 0.960 59 R CB -0.176 30.111 30.300 -0.021 0.000 0.856 59 R HN 0.232 nan 8.270 nan 0.000 0.436 60 E N 0.674 120.898 120.200 0.040 0.000 2.077 60 E HA -0.241 4.103 4.350 -0.010 0.000 0.193 60 E C 2.149 178.791 176.600 0.071 0.000 0.989 60 E CA 1.220 57.695 56.400 0.125 0.000 0.800 60 E CB -0.008 29.782 29.700 0.151 0.000 0.746 60 E HN 0.392 nan 8.360 nan 0.000 0.452 61 Q N 0.190 120.002 119.800 0.020 0.000 2.096 61 Q HA -0.162 4.172 4.340 -0.010 0.000 0.204 61 Q C 2.355 178.318 176.000 -0.061 0.000 0.982 61 Q CA 1.427 57.210 55.803 -0.033 0.000 0.850 61 Q CB -0.008 28.725 28.738 -0.009 0.000 0.901 61 Q HN 0.158 nan 8.270 nan 0.000 0.422 62 V N 0.988 120.883 119.914 -0.033 0.000 2.307 62 V HA -0.256 3.858 4.120 -0.010 0.000 0.245 62 V C 2.198 178.289 176.094 -0.006 0.000 1.045 62 V CA 1.490 63.768 62.300 -0.037 0.000 1.024 62 V CB -0.546 31.250 31.823 -0.046 0.000 0.651 62 V HN 0.347 nan 8.190 nan 0.000 0.449 63 L N -0.044 121.193 121.223 0.023 0.000 2.012 63 L HA -0.260 4.075 4.340 -0.010 0.000 0.210 63 L C 2.624 179.574 176.870 0.134 0.000 1.073 63 L CA 2.268 57.202 54.840 0.156 0.000 0.748 63 L CB -0.615 41.490 42.059 0.078 0.000 0.891 63 L HN 0.452 nan 8.230 nan 0.000 0.431 64 E N 0.707 120.718 120.200 -0.315 0.000 2.077 64 E HA -0.228 4.116 4.350 -0.010 0.000 0.193 64 E C 2.304 178.739 176.600 -0.276 0.000 0.989 64 E CA 1.245 57.216 56.400 -0.716 0.000 0.800 64 E CB -0.035 29.098 29.700 -0.946 0.000 0.746 64 E HN 0.458 nan 8.360 nan 0.000 0.452 65 I N 0.395 120.867 120.570 -0.164 0.000 2.252 65 I HA -0.240 3.924 4.170 -0.010 0.000 0.245 65 I C 2.341 178.417 176.117 -0.068 0.000 1.102 65 I CA 0.602 61.842 61.300 -0.100 0.000 1.385 65 I CB -0.057 37.898 38.000 -0.075 0.000 1.064 65 I HN 0.063 nan 8.210 nan 0.000 0.414 66 V N 1.009 120.907 119.914 -0.026 0.000 2.343 66 V HA -0.305 3.810 4.120 -0.010 0.000 0.247 66 V C 2.699 178.729 176.094 -0.107 0.000 1.051 66 V CA 1.969 64.255 62.300 -0.023 0.000 1.036 66 V CB -1.097 30.762 31.823 0.059 0.000 0.654 66 V HN 0.498 nan 8.190 nan 0.000 0.451 67 A N -0.295 122.441 122.820 -0.141 0.000 1.902 67 A HA -0.253 4.062 4.320 -0.010 0.000 0.217 67 A C 2.173 179.672 177.584 -0.142 0.000 1.181 67 A CA 1.887 53.776 52.037 -0.247 0.000 0.623 67 A CB -0.512 18.386 19.000 -0.169 0.000 0.818 67 A HN 0.611 nan 8.150 nan 0.000 0.443 68 E N -0.447 119.691 120.200 -0.104 0.000 2.097 68 E HA -0.205 4.139 4.350 -0.010 0.000 0.196 68 E C 1.914 178.475 176.600 -0.066 0.000 1.000 68 E CA 1.339 57.693 56.400 -0.077 0.000 0.804 68 E CB -0.091 29.566 29.700 -0.073 0.000 0.740 68 E HN 0.555 nan 8.360 nan 0.000 0.454 69 E N -0.712 119.447 120.200 -0.068 0.000 2.230 69 E HA -0.023 4.321 4.350 -0.010 0.000 0.192 69 E C 1.333 177.900 176.600 -0.054 0.000 0.987 69 E CA 0.871 57.241 56.400 -0.050 0.000 0.841 69 E CB 0.477 30.153 29.700 -0.039 0.000 0.783 69 E HN 0.228 nan 8.360 nan 0.000 0.481 70 A N 0.450 123.221 122.820 -0.081 0.000 2.427 70 A HA 0.094 4.408 4.320 -0.010 0.000 0.225 70 A C 0.982 178.503 177.584 -0.105 0.000 1.257 70 A CA -0.328 51.660 52.037 -0.083 0.000 0.985 70 A CB 0.288 19.237 19.000 -0.084 0.000 1.136 70 A HN -0.037 nan 8.150 nan 0.000 0.538 71 K N 0.518 120.837 120.400 -0.135 0.000 2.484 71 K HA 0.295 4.609 4.320 -0.010 0.000 0.280 71 K C 1.224 177.777 176.600 -0.079 0.000 1.013 71 K CA 1.117 57.321 56.287 -0.138 0.000 1.029 71 K CB -0.052 32.364 32.500 -0.141 0.000 0.902 71 K HN 0.882 nan 8.250 nan 0.000 0.481 72 G N 3.680 112.441 108.800 -0.065 0.000 2.234 72 G HA2 -0.327 3.628 3.960 -0.010 0.000 0.260 72 G HA3 -0.327 3.628 3.960 -0.010 0.000 0.260 72 G C 0.779 175.662 174.900 -0.029 0.000 0.987 72 G CA 0.736 45.813 45.100 -0.037 0.000 0.625 72 G HN 0.718 nan 8.290 nan 0.000 0.532 73 K N -0.206 120.173 120.400 -0.035 0.000 2.214 73 K HA 0.460 4.775 4.320 -0.010 0.000 0.201 73 K C 1.320 177.910 176.600 -0.016 0.000 1.049 73 K CA 1.240 57.513 56.287 -0.024 0.000 0.978 73 K CB 0.333 32.817 32.500 -0.026 0.000 0.842 73 K HN 0.736 nan 8.250 nan 0.000 0.474 74 I N -2.306 118.250 120.570 -0.023 0.000 3.174 74 I HA 0.424 4.588 4.170 -0.010 0.000 0.313 74 I C -1.110 174.998 176.117 -0.015 0.000 1.155 74 I CA -1.478 59.817 61.300 -0.008 0.000 0.977 74 I CB 1.590 39.590 38.000 -0.001 0.000 1.248 74 I HN -0.349 nan 8.210 nan 0.000 0.453 75 K N 2.643 123.050 120.400 0.013 0.000 2.237 75 K HA 0.576 4.891 4.320 -0.010 0.000 0.270 75 K C -0.954 175.652 176.600 0.011 0.000 1.015 75 K CA -0.226 56.075 56.287 0.023 0.000 0.949 75 K CB 1.118 33.659 32.500 0.068 0.000 0.976 75 K HN 0.559 nan 8.250 nan 0.000 0.472 76 L N 4.282 125.503 121.223 -0.003 0.000 2.376 76 L HA 0.496 4.830 4.340 -0.010 0.000 0.275 76 L C -0.353 176.655 176.870 0.231 0.000 0.987 76 L CA -0.597 54.242 54.840 -0.001 0.000 0.828 76 L CB 1.272 43.083 42.059 -0.413 0.000 1.249 76 L HN 0.403 nan 8.230 nan 0.000 0.409 77 I N 2.837 123.568 120.570 0.268 0.000 2.406 77 I HA 0.508 4.672 4.170 -0.010 0.000 0.290 77 I C 0.234 176.385 176.117 0.057 0.000 0.999 77 I CA -0.493 60.930 61.300 0.204 0.000 1.124 77 I CB 2.066 40.160 38.000 0.156 0.000 1.289 77 I HN 0.611 nan 8.210 nan 0.000 0.441 78 A N 4.676 127.428 122.820 -0.113 0.000 2.260 78 A HA 0.314 4.628 4.320 -0.010 0.000 0.312 78 A C -0.493 176.846 177.584 -0.408 0.000 1.321 78 A CA -0.316 51.428 52.037 -0.489 0.000 0.928 78 A CB -0.237 18.219 19.000 -0.905 0.000 1.158 78 A HN 0.778 nan 8.150 nan 0.000 0.542 79 H N 2.770 121.501 119.070 -0.565 0.000 3.015 79 H HA 0.317 4.868 4.556 -0.009 0.000 0.268 79 H C 0.755 175.956 175.328 -0.211 0.000 1.113 79 H CA 0.476 56.272 56.048 -0.420 0.000 1.479 79 H CB 0.893 30.359 29.762 -0.494 0.000 1.493 79 H HN 0.467 nan 8.280 nan 0.000 0.486 80 V N 2.369 121.901 119.914 -0.637 0.000 3.621 80 V HA 0.439 4.553 4.120 -0.010 0.000 0.285 80 V C 1.153 176.996 176.094 -0.419 0.000 1.346 80 V CA 0.203 62.242 62.300 -0.436 0.000 1.104 80 V CB -0.255 31.396 31.823 -0.287 0.000 0.913 80 V HN 0.756 nan 8.190 nan 0.000 0.432 81 G N -0.127 108.231 108.800 -0.736 0.000 2.398 81 G HA2 0.411 4.365 3.960 -0.010 0.000 0.246 81 G HA3 0.411 4.365 3.960 -0.010 0.000 0.246 81 G C -0.349 174.695 174.900 0.241 0.000 1.289 81 G CA 0.402 45.432 45.100 -0.115 0.000 0.869 81 G HN 0.540 nan 8.290 nan 0.000 0.543 82 C N 0.966 120.392 119.300 0.211 0.000 3.154 82 C HA 0.377 4.831 4.460 -0.010 0.000 0.312 82 C C 1.751 176.751 174.990 0.017 0.000 1.349 82 C CA -0.578 58.563 59.018 0.205 0.000 1.518 82 C CB 1.500 29.304 27.740 0.107 0.000 1.934 82 C HN 0.563 nan 8.230 nan 0.000 0.462 83 V N 1.243 121.033 119.914 -0.207 0.000 2.295 83 V HA -0.113 4.001 4.120 -0.010 0.000 0.246 83 V C 1.433 177.461 176.094 -0.109 0.000 1.049 83 V CA 2.188 64.306 62.300 -0.304 0.000 1.024 83 V CB -0.491 31.120 31.823 -0.353 0.000 0.648 83 V HN 0.908 nan 8.190 nan 0.000 0.447 84 S N -0.222 115.459 115.700 -0.032 0.000 2.533 84 S HA 0.001 4.465 4.470 -0.010 0.000 0.282 84 S C 1.380 175.997 174.600 0.029 0.000 1.304 84 S CA 0.284 58.478 58.200 -0.010 0.000 1.063 84 S CB 1.138 64.333 63.200 -0.008 0.000 0.881 84 S HN 0.516 nan 8.310 nan 0.000 0.493 85 T N 5.411 119.975 114.554 0.016 0.000 2.708 85 T HA -0.074 4.270 4.350 -0.010 0.000 0.266 85 T C 2.139 176.760 174.700 -0.131 0.000 1.037 85 T CA 1.506 63.558 62.100 -0.079 0.000 1.146 85 T CB -0.645 68.177 68.868 -0.076 0.000 0.865 85 T HN 0.806 nan 8.240 nan 0.000 0.435 86 A N 1.649 124.418 122.820 -0.085 0.000 1.902 86 A HA -0.137 4.178 4.320 -0.010 0.000 0.217 86 A C 2.223 179.762 177.584 -0.075 0.000 1.181 86 A CA 1.560 53.549 52.037 -0.080 0.000 0.623 86 A CB -0.533 18.432 19.000 -0.059 0.000 0.818 86 A HN 0.572 nan 8.150 nan 0.000 0.443 87 E N -0.014 120.153 120.200 -0.055 0.000 2.077 87 E HA -0.119 4.225 4.350 -0.010 0.000 0.193 87 E C 2.289 178.846 176.600 -0.070 0.000 0.989 87 E CA 1.318 57.692 56.400 -0.044 0.000 0.800 87 E CB -0.171 29.521 29.700 -0.012 0.000 0.746 87 E HN 0.601 nan 8.360 nan 0.000 0.452 88 S N 1.164 116.809 115.700 -0.092 0.000 2.382 88 S HA -0.207 4.257 4.470 -0.010 0.000 0.228 88 S C 1.938 176.435 174.600 -0.171 0.000 1.027 88 S CA 1.067 59.180 58.200 -0.145 0.000 0.991 88 S CB -0.184 62.886 63.200 -0.217 0.000 0.823 88 S HN 0.273 nan 8.310 nan 0.000 0.469 89 Q N 0.814 120.514 119.800 -0.166 0.000 2.079 89 Q HA -0.167 4.168 4.340 -0.010 0.000 0.200 89 Q C 2.443 178.368 176.000 -0.126 0.000 0.974 89 Q CA 1.241 56.955 55.803 -0.149 0.000 0.840 89 Q CB -0.202 28.456 28.738 -0.133 0.000 0.898 89 Q HN 0.601 nan 8.270 nan 0.000 0.430 90 Q N 0.740 120.475 119.800 -0.108 0.000 2.061 90 Q HA -0.195 4.139 4.340 -0.010 0.000 0.204 90 Q C 2.056 177.983 176.000 -0.121 0.000 0.984 90 Q CA 1.218 56.963 55.803 -0.098 0.000 0.846 90 Q CB -0.063 28.633 28.738 -0.071 0.000 0.902 90 Q HN 0.397 nan 8.270 nan 0.000 0.421 91 L N 0.061 121.207 121.223 -0.127 0.000 2.093 91 L HA -0.145 4.189 4.340 -0.010 0.000 0.208 91 L C 2.584 179.332 176.870 -0.203 0.000 1.085 91 L CA 0.854 55.599 54.840 -0.157 0.000 0.755 91 L CB -0.621 41.344 42.059 -0.157 0.000 0.904 91 L HN 0.302 nan 8.230 nan 0.000 0.435 92 A N 0.206 122.914 122.820 -0.185 0.000 1.902 92 A HA -0.154 4.161 4.320 -0.010 0.000 0.217 92 A C 2.556 180.037 177.584 -0.171 0.000 1.181 92 A CA 1.676 53.607 52.037 -0.177 0.000 0.623 92 A CB -0.629 18.284 19.000 -0.146 0.000 0.818 92 A HN 0.389 nan 8.150 nan 0.000 0.443 93 A N -0.550 122.173 122.820 -0.161 0.000 1.902 93 A HA -0.071 4.244 4.320 -0.010 0.000 0.217 93 A C 2.443 179.882 177.584 -0.241 0.000 1.181 93 A CA 2.087 54.029 52.037 -0.159 0.000 0.623 93 A CB -0.836 18.086 19.000 -0.130 0.000 0.818 93 A HN 0.451 nan 8.150 nan 0.000 0.443 94 S N -0.122 115.393 115.700 -0.307 0.000 2.368 94 S HA -0.023 4.441 4.470 -0.010 0.000 0.225 94 S C 2.322 176.471 174.600 -0.751 0.000 1.030 94 S CA 1.123 58.976 58.200 -0.577 0.000 0.999 94 S CB -0.483 62.464 63.200 -0.422 0.000 0.844 94 S HN 0.802 nan 8.310 nan 0.000 0.459 95 A N 1.893 124.461 122.820 -0.420 0.000 1.908 95 A HA -0.192 4.122 4.320 -0.010 0.000 0.218 95 A C 1.994 179.545 177.584 -0.055 0.000 1.181 95 A CA 2.162 54.024 52.037 -0.290 0.000 0.627 95 A CB -0.585 18.178 19.000 -0.395 0.000 0.818 95 A HN 0.419 nan 8.150 nan 0.000 0.445 96 K N 0.085 120.421 120.400 -0.107 0.000 2.032 96 K HA -0.117 4.197 4.320 -0.010 0.000 0.209 96 K C 2.115 178.690 176.600 -0.042 0.000 1.048 96 K CA 1.790 58.053 56.287 -0.038 0.000 0.927 96 K CB -0.330 32.134 32.500 -0.060 0.000 0.712 96 K HN 0.443 nan 8.250 nan 0.000 0.441 97 R N -0.947 119.453 120.500 -0.167 0.000 2.096 97 R HA -0.130 4.205 4.340 -0.010 0.000 0.235 97 R C 1.806 178.126 176.300 0.032 0.000 1.127 97 R CA 1.548 57.569 56.100 -0.132 0.000 0.968 97 R CB -0.346 29.796 30.300 -0.264 0.000 0.861 97 R HN 0.316 nan 8.270 nan 0.000 0.440 98 Y N -0.570 119.800 120.300 0.116 0.000 2.546 98 Y HA 0.195 4.738 4.550 -0.010 0.000 0.287 98 Y C 1.569 177.547 175.900 0.131 0.000 1.158 98 Y CA 0.302 58.495 58.100 0.156 0.000 1.307 98 Y CB -0.228 38.403 38.460 0.284 0.000 1.036 98 Y HN 0.280 nan 8.280 nan 0.000 0.532 99 G N -0.571 108.379 108.800 0.250 0.000 2.142 99 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.225 99 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.225 99 G C -0.107 174.849 174.900 0.093 0.000 1.015 99 G CA -0.529 44.648 45.100 0.128 0.000 0.716 99 G HN 0.137 nan 8.290 nan 0.000 0.508 100 F N 0.702 120.681 119.950 0.049 0.000 2.490 100 F HA 0.275 4.797 4.527 -0.009 0.000 0.336 100 F C 1.709 177.524 175.800 0.026 0.000 1.178 100 F CA 0.364 58.385 58.000 0.034 0.000 1.301 100 F CB 0.558 39.572 39.000 0.023 0.000 1.175 100 F HN 0.067 nan 8.300 nan 0.000 0.593 101 D N 0.867 121.360 120.400 0.156 0.000 2.289 101 D HA 0.185 4.819 4.640 -0.010 0.000 0.207 101 D C 0.286 176.669 176.300 0.138 0.000 0.966 101 D CA 0.868 54.937 54.000 0.115 0.000 0.868 101 D CB 0.318 41.167 40.800 0.082 0.000 0.943 101 D HN 0.401 nan 8.370 nan 0.000 0.514 102 A N 0.172 123.100 122.820 0.180 0.000 2.608 102 A HA 0.514 4.829 4.320 -0.010 0.000 0.292 102 A C -0.791 176.858 177.584 0.108 0.000 1.066 102 A CA -0.728 51.394 52.037 0.141 0.000 0.676 102 A CB 1.328 20.422 19.000 0.155 0.000 1.277 102 A HN -0.054 nan 8.150 nan 0.000 0.413 103 V N -1.477 118.474 119.914 0.062 0.000 3.096 103 V HA 0.994 5.108 4.120 -0.010 0.000 0.319 103 V C 0.009 176.144 176.094 0.068 0.000 1.103 103 V CA -0.261 62.036 62.300 -0.004 0.000 1.016 103 V CB 1.570 33.365 31.823 -0.046 0.000 1.090 103 V HN 1.644 nan 8.190 nan 0.000 0.449 104 S N 0.512 116.240 115.700 0.047 0.000 2.541 104 S HA 0.887 5.351 4.470 -0.010 0.000 0.271 104 S C -0.846 173.906 174.600 0.254 0.000 1.133 104 S CA 0.075 58.418 58.200 0.238 0.000 0.876 104 S CB 1.633 65.049 63.200 0.361 0.000 1.105 104 S HN 2.171 nan 8.310 nan 0.000 0.470 105 A N 2.574 125.684 122.820 0.482 0.000 2.459 105 A HA 0.688 5.002 4.320 -0.010 0.000 0.296 105 A C -0.458 177.575 177.584 0.748 0.000 1.039 105 A CA -0.552 51.765 52.037 0.467 0.000 0.698 105 A CB 1.354 20.450 19.000 0.159 0.000 1.261 105 A HN 1.129 nan 8.150 nan 0.000 0.405 106 V N 2.867 123.330 119.914 0.914 0.000 2.872 106 V HA 0.350 4.464 4.120 -0.010 0.000 0.307 106 V C 1.129 177.467 176.094 0.407 0.000 1.072 106 V CA 0.872 63.474 62.300 0.504 0.000 1.148 106 V CB 1.043 33.104 31.823 0.396 0.000 0.954 106 V HN 1.362 nan 8.190 nan 0.000 0.490 107 T N 7.016 121.759 114.554 0.315 0.000 2.871 107 T HA 0.166 4.510 4.350 -0.010 0.000 0.296 107 T C -2.272 172.598 174.700 0.284 0.000 0.998 107 T CA -0.906 61.380 62.100 0.310 0.000 1.162 107 T CB 0.505 69.459 68.868 0.143 0.000 0.947 107 T HN 0.718 nan 8.240 nan 0.000 0.536 108 P HA 0.222 nan 4.420 nan 0.000 0.268 108 P C -0.441 177.022 177.300 0.273 0.000 1.205 108 P CA -0.359 62.732 63.100 -0.015 0.000 0.771 108 P CB 0.295 31.672 31.700 -0.538 0.000 0.858 109 F N 0.922 120.979 119.950 0.178 0.000 2.697 109 F HA 0.542 5.062 4.527 -0.011 0.000 0.386 109 F C 1.496 177.362 175.800 0.111 0.000 1.154 109 F CA -1.269 56.794 58.000 0.105 0.000 1.108 109 F CB -0.141 38.839 39.000 -0.033 0.000 1.429 109 F HN 0.440 nan 8.300 nan 0.000 0.509 110 Y N -1.023 119.363 120.300 0.143 0.000 2.765 110 Y HA -0.389 4.161 4.550 0.001 0.000 0.475 110 Y C -0.439 175.287 175.900 -0.290 0.000 1.140 110 Y CA 1.520 59.538 58.100 -0.138 0.000 2.801 110 Y CB -1.654 36.612 38.460 -0.323 0.000 1.100 110 Y HN 0.547 nan 8.280 nan 0.000 0.598 111 Y N 4.012 124.240 120.300 -0.120 0.000 2.359 111 Y HA 0.371 4.917 4.550 -0.008 0.000 0.330 111 Y C -1.961 173.448 175.900 -0.818 0.000 1.143 111 Y CA -2.236 55.569 58.100 -0.491 0.000 1.318 111 Y CB -0.171 37.932 38.460 -0.595 0.000 1.234 111 Y HN -0.008 nan 8.280 nan 0.000 0.522 112 P HA 0.123 nan 4.420 nan 0.000 0.276 112 P C -1.173 175.807 177.300 -0.533 0.000 1.235 112 P CA 0.156 63.050 63.100 -0.343 0.000 0.772 112 P CB 0.311 31.919 31.700 -0.153 0.000 0.871 113 F N 0.191 120.150 119.950 0.016 0.000 2.546 113 F HA 0.408 4.932 4.527 -0.006 0.000 0.320 113 F C 1.080 176.881 175.800 0.001 0.000 1.076 113 F CA -0.738 57.194 58.000 -0.113 0.000 0.928 113 F CB 1.153 39.883 39.000 -0.450 0.000 1.189 113 F HN 0.184 nan 8.300 nan 0.000 0.465 114 S N 1.469 117.289 115.700 0.199 0.000 2.600 114 S HA 0.115 4.580 4.470 -0.010 0.000 0.265 114 S C 0.882 175.668 174.600 0.310 0.000 1.325 114 S CA -0.408 57.924 58.200 0.219 0.000 1.002 114 S CB 0.334 63.623 63.200 0.147 0.000 0.921 114 S HN 0.605 nan 8.310 nan 0.000 0.554 115 F N 1.413 121.491 119.950 0.213 0.000 2.134 115 F HA -0.031 4.489 4.527 -0.012 0.000 0.299 115 F C 2.344 178.260 175.800 0.194 0.000 1.097 115 F CA 2.108 60.252 58.000 0.239 0.000 1.264 115 F CB -0.636 38.453 39.000 0.149 0.000 1.001 115 F HN 0.808 nan 8.300 nan 0.000 0.479 116 E N 0.746 120.945 120.200 -0.003 0.000 2.085 116 E HA -0.220 4.124 4.350 -0.010 0.000 0.194 116 E C 2.025 178.556 176.600 -0.116 0.000 0.994 116 E CA 1.940 58.280 56.400 -0.101 0.000 0.801 116 E CB -0.382 29.326 29.700 0.013 0.000 0.743 116 E HN 0.607 nan 8.360 nan 0.000 0.453 117 E N -1.139 119.018 120.200 -0.071 0.000 2.077 117 E HA -0.203 4.142 4.350 -0.010 0.000 0.193 117 E C 2.075 178.547 176.600 -0.214 0.000 0.989 117 E CA 1.309 57.622 56.400 -0.144 0.000 0.800 117 E CB -0.255 29.365 29.700 -0.133 0.000 0.746 117 E HN 0.515 nan 8.360 nan 0.000 0.452 118 H N -0.608 118.408 119.070 -0.089 0.000 2.353 118 H HA -0.119 4.430 4.556 -0.011 0.000 0.300 118 H C 2.267 177.622 175.328 0.046 0.000 1.090 118 H CA 1.508 57.541 56.048 -0.025 0.000 1.327 118 H CB -0.104 29.712 29.762 0.090 0.000 1.383 118 H HN 0.196 nan 8.280 nan 0.000 0.508 119 C N 0.473 119.726 119.300 -0.078 0.000 2.429 119 C HA -0.136 4.319 4.460 -0.010 0.000 0.277 119 C C 2.284 177.292 174.990 0.030 0.000 1.262 119 C CA 0.966 59.942 59.018 -0.071 0.000 1.733 119 C CB -0.427 27.140 27.740 -0.289 0.000 2.010 119 C HN 0.632 nan 8.230 nan 0.000 0.483 120 D N -0.765 119.619 120.400 -0.026 0.000 2.144 120 D HA -0.122 4.512 4.640 -0.010 0.000 0.200 120 D C 1.758 178.050 176.300 -0.014 0.000 0.978 120 D CA 1.388 55.373 54.000 -0.025 0.000 0.833 120 D CB -0.587 40.181 40.800 -0.054 0.000 0.961 120 D HN 0.673 nan 8.370 nan 0.000 0.470 121 H N -0.593 118.387 119.070 -0.151 0.000 2.321 121 H HA -0.166 4.386 4.556 -0.006 0.000 0.300 121 H C 1.748 176.946 175.328 -0.217 0.000 1.087 121 H CA 1.752 57.654 56.048 -0.243 0.000 1.319 121 H CB -0.286 29.254 29.762 -0.370 0.000 1.379 121 H HN 0.131 nan 8.280 nan 0.000 0.501 122 Y N 0.489 120.811 120.300 0.036 0.000 2.181 122 Y HA -0.141 4.401 4.550 -0.013 0.000 0.288 122 Y C 2.824 178.693 175.900 -0.051 0.000 1.146 122 Y CA 1.575 59.669 58.100 -0.010 0.000 1.164 122 Y CB -0.223 38.273 38.460 0.060 0.000 0.982 122 Y HN 0.140 nan 8.280 nan 0.000 0.515 123 R N -0.358 120.201 120.500 0.098 0.000 2.105 123 R HA -0.176 4.158 4.340 -0.010 0.000 0.239 123 R C 2.462 178.747 176.300 -0.024 0.000 1.135 123 R CA 1.169 57.289 56.100 0.034 0.000 0.967 123 R CB -0.606 29.704 30.300 0.017 0.000 0.861 123 R HN 0.348 nan 8.270 nan 0.000 0.442 124 A N 1.004 123.778 122.820 -0.076 0.000 1.930 124 A HA -0.104 4.210 4.320 -0.010 0.000 0.217 124 A C 2.107 179.610 177.584 -0.135 0.000 1.175 124 A CA 1.090 53.060 52.037 -0.111 0.000 0.627 124 A CB -0.339 18.575 19.000 -0.143 0.000 0.815 124 A HN 0.172 nan 8.150 nan 0.000 0.443 125 I N -0.509 119.949 120.570 -0.187 0.000 2.353 125 I HA -0.199 3.965 4.170 -0.010 0.000 0.248 125 I C 2.209 178.276 176.117 -0.082 0.000 1.119 125 I CA 0.983 62.177 61.300 -0.177 0.000 1.417 125 I CB -0.277 37.569 38.000 -0.257 0.000 1.078 125 I HN 0.267 nan 8.210 nan 0.000 0.421 126 I N 0.839 121.392 120.570 -0.029 0.000 2.208 126 I HA -0.329 3.835 4.170 -0.010 0.000 0.245 126 I C 2.245 178.352 176.117 -0.015 0.000 1.097 126 I CA 1.645 62.947 61.300 0.005 0.000 1.363 126 I CB -0.376 37.648 38.000 0.039 0.000 1.051 126 I HN 0.268 nan 8.210 nan 0.000 0.413 127 D N 0.451 120.834 120.400 -0.029 0.000 2.104 127 D HA -0.178 4.457 4.640 -0.010 0.000 0.194 127 D C 2.234 178.508 176.300 -0.043 0.000 0.994 127 D CA 1.655 55.635 54.000 -0.032 0.000 0.830 127 D CB 0.070 40.847 40.800 -0.038 0.000 0.959 127 D HN 0.106 nan 8.370 nan 0.000 0.452 128 S N -0.594 115.068 115.700 -0.062 0.000 2.423 128 S HA -0.047 4.417 4.470 -0.010 0.000 0.231 128 S C 1.977 176.536 174.600 -0.069 0.000 1.014 128 S CA 0.822 58.979 58.200 -0.072 0.000 0.965 128 S CB -0.280 62.863 63.200 -0.096 0.000 0.785 128 S HN 0.458 nan 8.310 nan 0.000 0.495 129 A N 1.057 123.842 122.820 -0.059 0.000 2.121 129 A HA -0.009 4.305 4.320 -0.010 0.000 0.218 129 A C 0.944 178.512 177.584 -0.027 0.000 1.154 129 A CA 1.076 53.086 52.037 -0.046 0.000 0.679 129 A CB -0.474 18.510 19.000 -0.026 0.000 0.795 129 A HN 0.407 nan 8.150 nan 0.000 0.458 130 D N -3.265 117.120 120.400 -0.024 0.000 2.689 130 D HA -0.122 4.512 4.640 -0.010 0.000 0.237 130 D C 0.935 177.234 176.300 -0.003 0.000 1.148 130 D CA 1.927 55.917 54.000 -0.017 0.000 0.656 130 D CB -1.441 39.344 40.800 -0.026 0.000 1.050 130 D HN 1.327 nan 8.370 nan 0.000 0.426 131 G N -1.636 107.167 108.800 0.006 0.000 2.259 131 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.217 131 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.217 131 G C 0.119 175.037 174.900 0.029 0.000 1.001 131 G CA -0.060 45.050 45.100 0.017 0.000 0.627 131 G HN 0.469 nan 8.290 nan 0.000 0.501 132 L N 4.170 125.411 121.223 0.030 0.000 2.462 132 L HA 0.386 4.720 4.340 -0.010 0.000 0.272 132 L C -1.092 175.811 176.870 0.055 0.000 1.166 132 L CA -1.309 53.560 54.840 0.049 0.000 0.880 132 L CB 0.096 42.184 42.059 0.050 0.000 1.142 132 L HN 0.103 nan 8.230 nan 0.000 0.473 133 P HA 0.053 nan 4.420 nan 0.000 0.269 133 P C -0.674 176.683 177.300 0.096 0.000 1.215 133 P CA -0.546 62.602 63.100 0.081 0.000 0.780 133 P CB 0.642 32.395 31.700 0.089 0.000 0.898 134 M N 2.745 122.407 119.600 0.104 0.000 2.238 134 M HA 0.285 4.760 4.480 -0.010 0.000 0.350 134 M C -1.367 175.024 176.300 0.151 0.000 1.138 134 M CA -0.572 54.808 55.300 0.134 0.000 1.040 134 M CB 0.949 33.638 32.600 0.147 0.000 1.639 134 M HN -0.002 nan 8.290 nan 0.000 0.451 135 V N 6.459 126.496 119.914 0.205 0.000 2.304 135 V HA 0.313 4.427 4.120 -0.010 0.000 0.269 135 V C -0.213 176.047 176.094 0.277 0.000 1.036 135 V CA -0.900 61.547 62.300 0.244 0.000 0.840 135 V CB 0.599 32.620 31.823 0.329 0.000 1.036 135 V HN 0.731 nan 8.190 nan 0.000 0.466 136 V N 5.474 125.485 119.914 0.161 0.000 2.673 136 V HA 0.029 4.144 4.120 -0.010 0.000 0.303 136 V C -0.244 176.030 176.094 0.300 0.000 1.046 136 V CA 0.113 62.486 62.300 0.123 0.000 1.126 136 V CB 0.397 32.112 31.823 -0.179 0.000 0.934 136 V HN 0.743 nan 8.190 nan 0.000 0.487 137 Y N 5.906 126.360 120.300 0.255 0.000 2.338 137 Y HA 0.383 4.931 4.550 -0.003 0.000 0.328 137 Y C -0.113 175.892 175.900 0.175 0.000 0.965 137 Y CA -1.775 56.453 58.100 0.214 0.000 1.208 137 Y CB 1.054 39.701 38.460 0.312 0.000 1.132 137 Y HN 0.744 nan 8.280 nan 0.000 0.469 138 N N 7.329 126.146 118.700 0.194 0.000 2.444 138 N HA 0.382 5.116 4.740 -0.010 0.000 0.262 138 N C -1.379 174.078 175.510 -0.087 0.000 0.974 138 N CA -0.251 52.801 53.050 0.002 0.000 0.933 138 N CB 0.785 39.294 38.487 0.037 0.000 1.137 138 N HN 0.837 nan 8.380 nan 0.000 0.498 139 I N 6.021 126.459 120.570 -0.221 0.000 2.871 139 I HA 0.343 4.508 4.170 -0.010 0.000 0.284 139 I C -2.198 173.860 176.117 -0.097 0.000 1.390 139 I CA -2.232 58.956 61.300 -0.187 0.000 0.958 139 I CB 1.510 39.324 38.000 -0.311 0.000 1.618 139 I HN 0.437 nan 8.210 nan 0.000 0.595 140 P HA -0.115 nan 4.420 nan 0.000 0.218 140 P C 1.525 178.829 177.300 0.006 0.000 1.148 140 P CA 1.316 64.412 63.100 -0.007 0.000 0.822 140 P CB 0.213 31.923 31.700 0.017 0.000 0.784 141 A N -0.836 122.009 122.820 0.043 0.000 1.972 141 A HA -0.131 4.183 4.320 -0.010 0.000 0.219 141 A C 2.095 179.683 177.584 0.007 0.000 1.169 141 A CA 1.447 53.516 52.037 0.053 0.000 0.635 141 A CB -1.315 17.763 19.000 0.129 0.000 0.810 141 A HN 0.167 nan 8.150 nan 0.000 0.446 142 L N -0.749 120.457 121.223 -0.029 0.000 2.425 142 L HA 0.002 4.336 4.340 -0.010 0.000 0.215 142 L C 2.726 179.502 176.870 -0.156 0.000 1.065 142 L CA 1.034 55.818 54.840 -0.093 0.000 0.842 142 L CB -0.283 41.710 42.059 -0.110 0.000 1.033 142 L HN 0.511 nan 8.230 nan 0.000 0.474 143 S N -0.130 115.495 115.700 -0.126 0.000 2.436 143 S HA 0.011 4.475 4.470 -0.010 0.000 0.228 143 S C 1.754 176.372 174.600 0.030 0.000 1.014 143 S CA 0.789 58.955 58.200 -0.058 0.000 0.950 143 S CB 0.018 63.211 63.200 -0.012 0.000 0.784 143 S HN 0.515 nan 8.310 nan 0.000 0.504 144 G N 0.307 109.107 108.800 -0.001 0.000 2.184 144 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.264 144 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.264 144 G C 0.082 174.999 174.900 0.029 0.000 0.975 144 G CA 0.241 45.344 45.100 0.006 0.000 0.642 144 G HN 0.797 nan 8.290 nan 0.000 0.536 145 V N 0.740 120.680 119.914 0.044 0.000 2.432 145 V HA 0.465 4.579 4.120 -0.010 0.000 0.275 145 V C 0.542 176.645 176.094 0.014 0.000 1.043 145 V CA -0.035 62.294 62.300 0.048 0.000 0.925 145 V CB 1.525 33.365 31.823 0.028 0.000 0.985 145 V HN 0.294 nan 8.190 nan 0.000 0.466 146 K N 5.769 126.182 120.400 0.021 0.000 2.800 146 K HA 0.454 4.768 4.320 -0.010 0.000 0.185 146 K C -0.726 175.875 176.600 0.000 0.000 1.082 146 K CA -0.369 55.923 56.287 0.009 0.000 0.978 146 K CB 0.734 33.242 32.500 0.012 0.000 1.364 146 K HN 0.540 nan 8.250 nan 0.000 0.592 147 L N 1.796 123.011 121.223 -0.013 0.000 2.485 147 L HA 0.032 4.367 4.340 -0.010 0.000 0.275 147 L C 1.326 178.159 176.870 -0.061 0.000 1.207 147 L CA 0.122 54.940 54.840 -0.037 0.000 0.855 147 L CB 0.069 42.113 42.059 -0.025 0.000 1.114 147 L HN 0.483 nan 8.230 nan 0.000 0.485 148 T N -0.371 114.118 114.554 -0.108 0.000 2.788 148 T HA 0.123 4.468 4.350 -0.010 0.000 0.287 148 T C 0.942 175.578 174.700 -0.106 0.000 1.007 148 T CA -0.742 61.298 62.100 -0.101 0.000 1.005 148 T CB 1.043 69.839 68.868 -0.120 0.000 1.012 148 T HN 0.494 nan 8.240 nan 0.000 0.530 149 L N 0.549 121.720 121.223 -0.087 0.000 2.046 149 L HA -0.029 4.305 4.340 -0.010 0.000 0.208 149 L C 2.028 178.855 176.870 -0.071 0.000 1.077 149 L CA 1.950 56.744 54.840 -0.076 0.000 0.747 149 L CB -1.109 40.894 42.059 -0.094 0.000 0.896 149 L HN 0.707 nan 8.230 nan 0.000 0.432 150 D N -0.731 119.612 120.400 -0.096 0.000 2.144 150 D HA -0.212 4.422 4.640 -0.010 0.000 0.199 150 D C 2.182 178.393 176.300 -0.149 0.000 0.984 150 D CA 1.352 55.296 54.000 -0.094 0.000 0.834 150 D CB -0.053 40.687 40.800 -0.100 0.000 0.955 150 D HN 0.558 nan 8.370 nan 0.000 0.465 151 Q N -0.022 119.597 119.800 -0.301 0.000 2.079 151 Q HA -0.056 4.278 4.340 -0.010 0.000 0.200 151 Q C 2.483 178.410 176.000 -0.121 0.000 0.974 151 Q CA 0.641 56.090 55.803 -0.590 0.000 0.840 151 Q CB 0.043 28.215 28.738 -0.943 0.000 0.898 151 Q HN 0.332 nan 8.270 nan 0.000 0.430 152 I N 1.167 121.706 120.570 -0.052 0.000 2.208 152 I HA -0.306 3.858 4.170 -0.010 0.000 0.245 152 I C 1.777 177.930 176.117 0.060 0.000 1.097 152 I CA 0.823 62.137 61.300 0.023 0.000 1.363 152 I CB -0.305 37.694 38.000 -0.000 0.000 1.051 152 I HN 0.238 nan 8.210 nan 0.000 0.413 153 N N 0.362 119.120 118.700 0.096 0.000 2.104 153 N HA -0.147 4.587 4.740 -0.010 0.000 0.190 153 N C 1.855 177.474 175.510 0.180 0.000 1.024 153 N CA 1.880 55.061 53.050 0.217 0.000 0.853 153 N CB -0.706 37.900 38.487 0.198 0.000 1.008 153 N HN 0.315 nan 8.380 nan 0.000 0.424 154 T N 1.998 116.649 114.554 0.162 0.000 2.746 154 T HA 0.011 4.355 4.350 -0.010 0.000 0.267 154 T C 2.117 176.937 174.700 0.200 0.000 1.039 154 T CA 0.460 62.687 62.100 0.212 0.000 1.142 154 T CB -0.230 68.830 68.868 0.320 0.000 0.866 154 T HN 0.132 nan 8.240 nan 0.000 0.444 155 L N 1.409 122.770 121.223 0.229 0.000 2.012 155 L HA -0.098 4.236 4.340 -0.010 0.000 0.210 155 L C 2.663 179.520 176.870 -0.021 0.000 1.073 155 L CA 1.429 56.316 54.840 0.078 0.000 0.748 155 L CB -0.582 41.494 42.059 0.028 0.000 0.891 155 L HN 0.282 nan 8.230 nan 0.000 0.431 156 V N -4.019 115.875 119.914 -0.034 0.000 3.380 156 V HA -0.055 4.059 4.120 -0.010 0.000 0.268 156 V C 1.785 177.922 176.094 0.071 0.000 1.168 156 V CA 1.374 63.629 62.300 -0.075 0.000 1.156 156 V CB -0.924 30.751 31.823 -0.247 0.000 0.785 156 V HN 0.575 nan 8.190 nan 0.000 0.487 157 T N -2.149 112.446 114.554 0.069 0.000 3.092 157 T HA 0.420 4.764 4.350 -0.010 0.000 0.258 157 T C 0.448 175.169 174.700 0.035 0.000 1.031 157 T CA -0.350 61.786 62.100 0.060 0.000 0.925 157 T CB -0.451 68.458 68.868 0.069 0.000 1.036 157 T HN 0.393 nan 8.240 nan 0.000 0.544 158 L N 2.241 123.490 121.223 0.042 0.000 2.514 158 L HA 0.234 4.568 4.340 -0.010 0.000 0.280 158 L C -2.065 174.823 176.870 0.031 0.000 1.223 158 L CA -1.797 53.064 54.840 0.035 0.000 0.864 158 L CB -0.157 41.923 42.059 0.035 0.000 1.118 158 L HN 0.012 nan 8.230 nan 0.000 0.494 159 P HA 0.014 nan 4.420 nan 0.000 0.262 159 P C 0.730 178.051 177.300 0.035 0.000 1.182 159 P CA 0.895 64.007 63.100 0.021 0.000 0.761 159 P CB 0.674 32.383 31.700 0.015 0.000 0.795 160 G N 1.380 110.205 108.800 0.041 0.000 2.213 160 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.236 160 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.236 160 G C 0.019 174.962 174.900 0.072 0.000 0.991 160 G CA -0.218 44.913 45.100 0.053 0.000 0.629 160 G HN 0.534 nan 8.290 nan 0.000 0.517 161 V N 1.559 121.520 119.914 0.078 0.000 2.455 161 V HA 0.580 4.694 4.120 -0.010 0.000 0.273 161 V C 1.458 177.628 176.094 0.125 0.000 1.045 161 V CA 0.976 63.327 62.300 0.086 0.000 0.976 161 V CB 1.293 33.149 31.823 0.055 0.000 0.993 161 V HN 0.666 nan 8.190 nan 0.000 0.475 162 G N 3.122 111.976 108.800 0.090 0.000 3.192 162 G HA2 0.638 4.592 3.960 -0.010 0.000 0.239 162 G HA3 0.638 4.592 3.960 -0.010 0.000 0.239 162 G C 0.193 175.078 174.900 -0.025 0.000 1.084 162 G CA 0.700 45.843 45.100 0.073 0.000 0.784 162 G HN 1.048 nan 8.290 nan 0.000 0.540 163 A N -0.875 121.923 122.820 -0.037 0.000 2.586 163 A HA 0.700 5.014 4.320 -0.010 0.000 0.291 163 A C -2.069 175.495 177.584 -0.032 0.000 1.062 163 A CA -0.504 51.483 52.037 -0.083 0.000 0.666 163 A CB 1.171 20.206 19.000 0.059 0.000 1.281 163 A HN 0.634 nan 8.150 nan 0.000 0.421 167 T N 1.832 116.358 114.554 -0.047 0.000 3.688 167 T HA 0.539 4.883 4.350 -0.010 0.000 0.307 167 T C -0.599 173.929 174.700 -0.287 0.000 1.382 167 T CA 0.206 62.111 62.100 -0.324 0.000 1.136 167 T CB 0.099 68.776 68.868 -0.320 0.000 1.207 167 T HN 0.384 nan 8.240 nan 0.000 0.854 168 S N 0.718 116.388 115.700 -0.050 0.000 2.536 168 S HA 0.601 5.065 4.470 -0.010 0.000 0.271 168 S C 0.985 175.787 174.600 0.337 0.000 1.134 168 S CA -0.572 57.751 58.200 0.206 0.000 0.897 168 S CB 1.499 64.763 63.200 0.107 0.000 1.094 168 S HN 0.483 nan 8.310 nan 0.000 0.473 169 G N 1.469 110.481 108.800 0.353 0.000 3.141 169 G HA2 0.126 4.080 3.960 -0.010 0.000 0.218 169 G HA3 0.126 4.080 3.960 -0.010 0.000 0.218 169 G C 0.030 175.007 174.900 0.128 0.000 1.170 169 G CA -0.124 45.102 45.100 0.210 0.000 0.769 169 G HN 0.673 nan 8.290 nan 0.000 0.546 170 D N 1.017 121.490 120.400 0.122 0.000 2.422 170 D HA 0.153 4.787 4.640 -0.010 0.000 0.227 170 D C 1.415 177.777 176.300 0.103 0.000 1.190 170 D CA -0.360 53.703 54.000 0.105 0.000 0.905 170 D CB 0.413 41.267 40.800 0.091 0.000 1.034 170 D HN 0.069 nan 8.370 nan 0.000 0.507 171 L N 3.457 124.746 121.223 0.110 0.000 2.554 171 L HA -0.071 4.264 4.340 -0.010 0.000 0.226 171 L C 1.587 178.544 176.870 0.146 0.000 1.137 171 L CA 0.059 54.959 54.840 0.100 0.000 0.863 171 L CB -0.316 41.791 42.059 0.079 0.000 0.985 171 L HN 0.441 nan 8.230 nan 0.000 0.451 172 Y N 1.460 121.770 120.300 0.017 0.000 2.133 172 Y HA -0.302 4.241 4.550 -0.013 0.000 0.287 172 Y C 2.648 178.555 175.900 0.013 0.000 1.134 172 Y CA 1.853 59.959 58.100 0.011 0.000 1.133 172 Y CB -0.444 38.022 38.460 0.009 0.000 0.987 172 Y HN 0.186 nan 8.280 nan 0.000 0.502 173 Q N -0.613 119.142 119.800 -0.075 0.000 2.084 173 Q HA -0.257 4.078 4.340 -0.010 0.000 0.202 173 Q C 2.326 178.278 176.000 -0.081 0.000 0.978 173 Q CA 2.034 57.732 55.803 -0.176 0.000 0.844 173 Q CB -0.252 28.434 28.738 -0.088 0.000 0.898 173 Q HN 0.528 nan 8.270 nan 0.000 0.426 174 M N 0.843 120.438 119.600 -0.009 0.000 2.082 174 M HA -0.225 4.249 4.480 -0.010 0.000 0.258 174 M C 1.916 178.212 176.300 -0.006 0.000 1.069 174 M CA 1.834 57.135 55.300 0.002 0.000 1.102 174 M CB -0.313 32.300 32.600 0.022 0.000 1.336 174 M HN 0.224 nan 8.290 nan 0.000 0.404 175 E N -0.289 119.918 120.200 0.011 0.000 2.072 175 E HA -0.228 4.117 4.350 -0.010 0.000 0.191 175 E C 1.927 178.517 176.600 -0.017 0.000 0.985 175 E CA 1.613 58.024 56.400 0.018 0.000 0.801 175 E CB -0.236 29.509 29.700 0.074 0.000 0.750 175 E HN 0.730 nan 8.360 nan 0.000 0.452 176 Q N 0.013 119.762 119.800 -0.084 0.000 2.124 176 Q HA -0.102 4.232 4.340 -0.010 0.000 0.202 176 Q C 2.460 178.419 176.000 -0.070 0.000 0.977 176 Q CA 1.368 57.095 55.803 -0.127 0.000 0.850 176 Q CB -0.062 28.504 28.738 -0.287 0.000 0.901 176 Q HN 0.350 nan 8.270 nan 0.000 0.429 177 I N 0.357 120.909 120.570 -0.031 0.000 2.179 177 I HA -0.282 3.882 4.170 -0.010 0.000 0.242 177 I C 2.529 178.699 176.117 0.088 0.000 1.088 177 I CA 1.009 62.349 61.300 0.068 0.000 1.357 177 I CB -0.162 37.870 38.000 0.054 0.000 1.051 177 I HN 0.098 nan 8.210 nan 0.000 0.409 178 R N 1.523 122.039 120.500 0.027 0.000 2.081 178 R HA -0.194 4.140 4.340 -0.010 0.000 0.235 178 R C 2.267 178.571 176.300 0.006 0.000 1.131 178 R CA 1.701 57.812 56.100 0.019 0.000 0.960 178 R CB -0.580 29.718 30.300 -0.003 0.000 0.856 178 R HN 0.213 nan 8.270 nan 0.000 0.436 179 R N -0.132 120.357 120.500 -0.018 0.000 2.075 179 R HA -0.127 4.207 4.340 -0.010 0.000 0.232 179 R C 1.982 178.233 176.300 -0.082 0.000 1.126 179 R CA 1.870 57.949 56.100 -0.035 0.000 0.963 179 R CB -0.271 30.012 30.300 -0.030 0.000 0.858 179 R HN 0.308 nan 8.270 nan 0.000 0.435 180 E N -0.336 119.769 120.200 -0.158 0.000 2.152 180 E HA -0.111 4.233 4.350 -0.010 0.000 0.192 180 E C -0.346 175.967 176.600 -0.478 0.000 0.983 180 E CA 1.223 57.404 56.400 -0.366 0.000 0.818 180 E CB 0.209 29.589 29.700 -0.534 0.000 0.758 180 E HN 0.551 nan 8.360 nan 0.000 0.467 181 H N -0.486 118.602 119.070 0.029 0.000 2.423 181 H HA 0.222 4.772 4.556 -0.011 0.000 0.237 181 H C -1.945 173.408 175.328 0.042 0.000 1.391 181 H CA -1.859 54.234 56.048 0.075 0.000 1.453 181 H CB 1.347 31.157 29.762 0.079 0.000 1.484 181 H HN 0.114 nan 8.280 nan 0.000 0.505 182 P HA -0.148 nan 4.420 nan 0.000 0.220 182 P C 0.436 177.773 177.300 0.061 0.000 1.148 182 P CA 1.146 64.282 63.100 0.060 0.000 0.803 182 P CB 0.592 32.315 31.700 0.037 0.000 0.782 183 D N -1.178 119.288 120.400 0.109 0.000 2.379 183 D HA 0.071 4.705 4.640 -0.010 0.000 0.208 183 D C 0.735 177.052 176.300 0.028 0.000 1.065 183 D CA -0.188 53.863 54.000 0.085 0.000 0.848 183 D CB -0.025 40.851 40.800 0.126 0.000 0.949 183 D HN 0.129 nan 8.370 nan 0.000 0.509 184 L N 1.771 122.967 121.223 -0.046 0.000 2.410 184 L HA 0.073 4.408 4.340 -0.010 0.000 0.273 184 L C -0.204 176.520 176.870 -0.244 0.000 1.152 184 L CA -0.162 54.483 54.840 -0.325 0.000 0.855 184 L CB 1.014 42.785 42.059 -0.481 0.000 1.129 184 L HN -0.295 nan 8.230 nan 0.000 0.463 185 V N 6.706 126.451 119.914 -0.281 0.000 2.485 185 V HA 0.108 4.222 4.120 -0.010 0.000 0.287 185 V C 0.022 175.849 176.094 -0.446 0.000 1.022 185 V CA -0.072 62.017 62.300 -0.353 0.000 1.067 185 V CB 0.737 32.345 31.823 -0.359 0.000 0.967 185 V HN 0.604 nan 8.190 nan 0.000 0.479 186 L N 7.776 128.738 121.223 -0.435 0.000 2.427 186 L HA 0.515 4.849 4.340 -0.010 0.000 0.264 186 L C -1.066 175.648 176.870 -0.259 0.000 0.989 186 L CA -0.280 54.385 54.840 -0.291 0.000 0.865 186 L CB 1.150 43.114 42.059 -0.159 0.000 1.209 186 L HN 0.509 nan 8.230 nan 0.000 0.430 187 Y N 2.828 123.106 120.300 -0.036 0.000 2.350 187 Y HA 0.347 4.890 4.550 -0.011 0.000 0.340 187 Y C 0.801 176.686 175.900 -0.026 0.000 1.006 187 Y CA -0.349 57.737 58.100 -0.024 0.000 1.166 187 Y CB 0.706 39.128 38.460 -0.064 0.000 1.168 187 Y HN 0.649 nan 8.280 nan 0.000 0.502 188 N N 1.434 120.229 118.700 0.158 0.000 2.468 188 N HA 0.170 4.904 4.740 -0.010 0.000 0.265 188 N C 0.947 176.527 175.510 0.116 0.000 1.199 188 N CA 0.505 53.629 53.050 0.122 0.000 0.928 188 N CB 0.735 39.284 38.487 0.105 0.000 1.059 188 N HN 0.906 nan 8.380 nan 0.000 0.467 189 G N 2.080 110.886 108.800 0.010 0.000 2.762 189 G HA2 -0.015 3.939 3.960 -0.010 0.000 0.209 189 G HA3 -0.015 3.939 3.960 -0.010 0.000 0.209 189 G C -0.490 174.323 174.900 -0.146 0.000 1.134 189 G CA 0.065 45.083 45.100 -0.137 0.000 0.781 189 G HN 0.514 nan 8.290 nan 0.000 0.528 190 Y N 2.129 122.472 120.300 0.072 0.000 2.425 190 Y HA 0.297 4.836 4.550 -0.018 0.000 0.347 190 Y C 0.727 176.703 175.900 0.127 0.000 0.976 190 Y CA -1.647 56.498 58.100 0.075 0.000 1.190 190 Y CB 1.341 39.847 38.460 0.076 0.000 1.136 190 Y HN -0.001 nan 8.280 nan 0.000 0.517 191 D N 1.124 121.678 120.400 0.257 0.000 2.178 191 D HA -0.184 4.450 4.640 -0.010 0.000 0.201 191 D C 1.401 177.912 176.300 0.352 0.000 0.980 191 D CA 1.335 55.481 54.000 0.243 0.000 0.842 191 D CB -0.084 40.783 40.800 0.112 0.000 0.948 191 D HN 0.605 nan 8.370 nan 0.000 0.472 192 N N 0.897 119.750 118.700 0.256 0.000 2.521 192 N HA -0.077 4.657 4.740 -0.010 0.000 0.188 192 N C 1.205 176.820 175.510 0.175 0.000 1.146 192 N CA 0.272 53.434 53.050 0.186 0.000 0.893 192 N CB -0.614 37.930 38.487 0.096 0.000 0.975 192 N HN 0.424 nan 8.380 nan 0.000 0.451 193 I N -6.086 114.624 120.570 0.232 0.000 3.994 193 I HA 0.397 4.561 4.170 -0.010 0.000 0.323 193 I C 0.789 177.052 176.117 0.243 0.000 1.501 193 I CA -0.776 60.641 61.300 0.195 0.000 1.112 193 I CB -0.257 37.831 38.000 0.147 0.000 1.254 193 I HN -0.207 nan 8.210 nan 0.000 0.495 194 F N 3.062 123.122 119.950 0.183 0.000 2.065 194 F HA -0.235 4.285 4.527 -0.011 0.000 0.298 194 F C 2.505 178.386 175.800 0.135 0.000 1.112 194 F CA 2.623 60.738 58.000 0.192 0.000 1.212 194 F CB -0.065 39.130 39.000 0.326 0.000 0.975 194 F HN 0.219 nan 8.300 nan 0.000 0.476 195 A N -0.642 122.318 122.820 0.233 0.000 1.883 195 A HA -0.206 4.108 4.320 -0.010 0.000 0.217 195 A C 2.347 179.921 177.584 -0.015 0.000 1.186 195 A CA 2.223 54.302 52.037 0.069 0.000 0.624 195 A CB -1.363 17.709 19.000 0.119 0.000 0.822 195 A HN 0.455 nan 8.150 nan 0.000 0.444 196 S N -0.592 115.126 115.700 0.030 0.000 2.402 196 S HA -0.022 4.442 4.470 -0.010 0.000 0.229 196 S C 1.992 176.587 174.600 -0.009 0.000 1.021 196 S CA 0.956 59.166 58.200 0.016 0.000 0.974 196 S CB -0.487 62.738 63.200 0.042 0.000 0.800 196 S HN 0.784 nan 8.310 nan 0.000 0.484 197 G N 1.688 110.472 108.800 -0.027 0.000 2.402 197 G HA2 -0.095 3.860 3.960 -0.010 0.000 0.216 197 G HA3 -0.095 3.860 3.960 -0.010 0.000 0.216 197 G C 1.313 176.139 174.900 -0.123 0.000 1.162 197 G CA 0.418 45.486 45.100 -0.052 0.000 0.777 197 G HN 0.422 nan 8.290 nan 0.000 0.539 198 L N -0.342 120.738 121.223 -0.238 0.000 2.017 198 L HA -0.058 4.276 4.340 -0.010 0.000 0.208 198 L C 2.712 179.516 176.870 -0.110 0.000 1.073 198 L CA 0.628 55.332 54.840 -0.226 0.000 0.745 198 L CB -0.470 41.400 42.059 -0.315 0.000 0.894 198 L HN 0.219 nan 8.230 nan 0.000 0.432 199 L N 0.304 121.481 121.223 -0.077 0.000 2.083 199 L HA -0.136 4.198 4.340 -0.010 0.000 0.209 199 L C 2.563 179.420 176.870 -0.022 0.000 1.083 199 L CA 1.927 56.745 54.840 -0.037 0.000 0.752 199 L CB -0.679 41.369 42.059 -0.018 0.000 0.899 199 L HN 0.149 nan 8.230 nan 0.000 0.433 200 A N -1.529 121.280 122.820 -0.018 0.000 2.015 200 A HA 0.285 4.599 4.320 -0.010 0.000 0.219 200 A C 1.902 179.482 177.584 -0.007 0.000 1.163 200 A CA 1.313 53.352 52.037 0.002 0.000 0.646 200 A CB -0.569 18.442 19.000 0.018 0.000 0.806 200 A HN 0.717 nan 8.150 nan 0.000 0.448 201 G N -3.035 105.747 108.800 -0.031 0.000 2.935 201 G HA2 0.308 4.262 3.960 -0.010 0.000 0.213 201 G HA3 0.308 4.262 3.960 -0.010 0.000 0.213 201 G C 0.396 175.262 174.900 -0.056 0.000 0.984 201 G CA 0.052 45.132 45.100 -0.034 0.000 0.790 201 G HN 1.276 nan 8.290 nan 0.000 0.538 202 A N 1.179 123.956 122.820 -0.073 0.000 2.520 202 A HA 0.479 4.793 4.320 -0.010 0.000 0.235 202 A C 0.978 178.495 177.584 -0.111 0.000 1.065 202 A CA 1.195 53.175 52.037 -0.095 0.000 0.764 202 A CB 0.227 19.167 19.000 -0.100 0.000 1.002 202 A HN 0.745 nan 8.150 nan 0.000 0.502 203 D N 0.138 120.471 120.400 -0.112 0.000 2.501 203 D HA 0.441 5.076 4.640 -0.010 0.000 0.224 203 D C 0.360 176.633 176.300 -0.044 0.000 1.202 203 D CA 0.559 54.507 54.000 -0.087 0.000 0.829 203 D CB -0.021 40.728 40.800 -0.085 0.000 1.023 203 D HN 0.907 nan 8.370 nan 0.000 0.499 204 G N -1.736 107.060 108.800 -0.007 0.000 2.348 204 G HA2 0.569 4.523 3.960 -0.010 0.000 0.296 204 G HA3 0.569 4.523 3.960 -0.010 0.000 0.296 204 G C -1.137 173.966 174.900 0.337 0.000 1.258 204 G CA -0.343 44.871 45.100 0.189 0.000 0.868 204 G HN 0.569 nan 8.290 nan 0.000 0.488 205 G N -1.221 107.920 108.800 0.569 0.000 2.673 205 G HA2 0.636 4.590 3.960 -0.010 0.000 0.292 205 G HA3 0.636 4.590 3.960 -0.010 0.000 0.292 205 G C -1.789 173.316 174.900 0.341 0.000 1.450 205 G CA -0.580 44.860 45.100 0.567 0.000 0.837 205 G HN 0.762 nan 8.290 nan 0.000 0.505 206 I N 0.618 121.157 120.570 -0.052 0.000 2.499 206 I HA 0.711 4.875 4.170 -0.010 0.000 0.288 206 I C 0.281 175.945 176.117 -0.755 0.000 1.048 206 I CA -0.591 60.420 61.300 -0.482 0.000 1.062 206 I CB 2.454 39.965 38.000 -0.814 0.000 1.238 206 I HN 0.811 nan 8.210 nan 0.000 0.426 207 G N 2.097 110.091 108.800 -1.343 0.000 2.720 207 G HA2 0.357 4.311 3.960 -0.010 0.000 0.295 207 G HA3 0.357 4.311 3.960 -0.010 0.000 0.295 207 G C 0.289 174.623 174.900 -0.943 0.000 1.437 207 G CA -0.032 44.303 45.100 -1.275 0.000 0.886 207 G HN 0.601 nan 8.290 nan 0.000 0.509 208 S N -0.505 114.922 115.700 -0.456 0.000 2.383 208 S HA -0.156 4.308 4.470 -0.010 0.000 0.227 208 S C 2.246 176.766 174.600 -0.134 0.000 1.026 208 S CA 2.271 60.341 58.200 -0.217 0.000 0.981 208 S CB -0.605 62.594 63.200 -0.001 0.000 0.818 208 S HN 1.281 nan 8.310 nan 0.000 0.472 209 T N -1.910 112.581 114.554 -0.105 0.000 3.118 209 T HA 0.076 4.420 4.350 -0.010 0.000 0.260 209 T C 1.340 176.130 174.700 0.149 0.000 1.139 209 T CA 0.182 62.315 62.100 0.056 0.000 1.085 209 T CB -0.693 68.256 68.868 0.135 0.000 0.934 209 T HN 0.370 nan 8.240 nan 0.000 0.518 210 Y N 2.521 122.718 120.300 -0.171 0.000 2.403 210 Y HA 0.052 4.597 4.550 -0.008 0.000 0.291 210 Y C 2.348 178.221 175.900 -0.045 0.000 1.143 210 Y CA -0.543 57.468 58.100 -0.147 0.000 1.257 210 Y CB -1.187 37.137 38.460 -0.226 0.000 0.984 210 Y HN 0.369 nan 8.280 nan 0.000 0.550 211 N N 0.723 119.501 118.700 0.129 0.000 2.223 211 N HA -0.137 4.597 4.740 -0.010 0.000 0.185 211 N C 1.735 177.401 175.510 0.261 0.000 1.016 211 N CA 1.896 55.043 53.050 0.163 0.000 0.863 211 N CB -0.153 38.393 38.487 0.099 0.000 0.983 211 N HN 0.561 nan 8.380 nan 0.000 0.429 212 I N -2.410 118.267 120.570 0.178 0.000 4.035 212 I HA 0.229 4.393 4.170 -0.010 0.000 0.321 212 I C 1.180 177.271 176.117 -0.043 0.000 1.289 212 I CA 0.239 61.669 61.300 0.215 0.000 1.236 212 I CB 0.219 38.312 38.000 0.155 0.000 1.076 212 I HN -0.085 nan 8.210 nan 0.000 0.418 213 M N -0.424 118.980 119.600 -0.327 0.000 4.752 213 M HA 0.512 4.986 4.480 -0.010 0.000 0.582 213 M C 0.730 176.511 176.300 -0.865 0.000 2.135 213 M CA -0.088 54.517 55.300 -1.159 0.000 0.515 213 M CB -0.032 32.085 32.600 -0.805 0.000 1.472 213 M HN -0.058 nan 8.290 nan 0.000 0.624 214 G N 1.558 110.138 108.800 -0.367 0.000 2.450 214 G HA2 -0.215 3.740 3.960 -0.010 0.000 0.220 214 G HA3 -0.215 3.740 3.960 -0.010 0.000 0.220 214 G C 0.889 175.677 174.900 -0.187 0.000 1.130 214 G CA 1.305 46.312 45.100 -0.155 0.000 0.760 214 G HN 0.953 nan 8.290 nan 0.000 0.557 215 W N 1.047 122.302 121.300 -0.074 0.000 2.364 215 W HA 0.019 4.674 4.660 -0.007 0.000 0.281 215 W C 2.254 178.694 176.519 -0.132 0.000 1.219 215 W CA 0.673 57.960 57.345 -0.096 0.000 1.220 215 W CB -0.336 29.072 29.460 -0.088 0.000 1.127 215 W HN 0.045 nan 8.180 nan 0.000 0.556 216 R N -0.456 119.665 120.500 -0.632 0.000 2.092 216 R HA -0.138 4.196 4.340 -0.010 0.000 0.231 216 R C 2.092 178.087 176.300 -0.508 0.000 1.119 216 R CA 1.890 57.670 56.100 -0.533 0.000 0.970 216 R CB -0.957 28.885 30.300 -0.764 0.000 0.864 216 R HN 0.298 nan 8.270 nan 0.000 0.440 217 Y N 1.073 121.078 120.300 -0.491 0.000 2.200 217 Y HA -0.144 4.401 4.550 -0.009 0.000 0.290 217 Y C 2.664 178.376 175.900 -0.313 0.000 1.137 217 Y CA 0.910 58.604 58.100 -0.677 0.000 1.163 217 Y CB -0.211 37.426 38.460 -1.372 0.000 0.988 217 Y HN -0.021 nan 8.280 nan 0.000 0.518 218 Q N -0.275 119.470 119.800 -0.092 0.000 2.135 218 Q HA -0.136 4.199 4.340 -0.010 0.000 0.204 218 Q C 2.576 178.604 176.000 0.047 0.000 0.981 218 Q CA 1.448 57.261 55.803 0.017 0.000 0.856 218 Q CB -0.903 27.852 28.738 0.029 0.000 0.902 218 Q HN 0.626 nan 8.270 nan 0.000 0.425 219 G N 0.832 109.642 108.800 0.016 0.000 2.422 219 G HA2 -0.182 3.772 3.960 -0.010 0.000 0.218 219 G HA3 -0.182 3.772 3.960 -0.010 0.000 0.218 219 G C 1.553 176.478 174.900 0.041 0.000 1.146 219 G CA 0.398 45.516 45.100 0.030 0.000 0.769 219 G HN 0.271 nan 8.290 nan 0.000 0.547 220 I N 0.276 120.879 120.570 0.054 0.000 2.252 220 I HA -0.131 4.034 4.170 -0.010 0.000 0.245 220 I C 2.759 178.976 176.117 0.165 0.000 1.102 220 I CA 0.335 61.714 61.300 0.130 0.000 1.385 220 I CB -0.230 37.920 38.000 0.250 0.000 1.064 220 I HN 0.009 nan 8.210 nan 0.000 0.414 221 V N 1.188 121.237 119.914 0.226 0.000 2.282 221 V HA -0.367 3.747 4.120 -0.010 0.000 0.249 221 V C 2.543 178.688 176.094 0.084 0.000 1.057 221 V CA 2.251 64.644 62.300 0.156 0.000 1.032 221 V CB -0.703 31.224 31.823 0.175 0.000 0.645 221 V HN 0.428 nan 8.190 nan 0.000 0.447 222 K N -0.047 120.397 120.400 0.074 0.000 2.057 222 K HA -0.136 4.178 4.320 -0.010 0.000 0.206 222 K C 2.209 178.833 176.600 0.039 0.000 1.050 222 K CA 1.441 57.757 56.287 0.049 0.000 0.935 222 K CB -0.354 32.172 32.500 0.044 0.000 0.715 222 K HN 0.416 nan 8.250 nan 0.000 0.439 223 A N 1.338 124.183 122.820 0.042 0.000 1.902 223 A HA -0.134 4.180 4.320 -0.010 0.000 0.217 223 A C 2.121 179.722 177.584 0.028 0.000 1.181 223 A CA 1.337 53.393 52.037 0.032 0.000 0.623 223 A CB -0.668 18.351 19.000 0.031 0.000 0.818 223 A HN 0.325 nan 8.150 nan 0.000 0.443 224 L N -0.898 120.344 121.223 0.033 0.000 2.046 224 L HA -0.207 4.128 4.340 -0.010 0.000 0.208 224 L C 2.651 179.530 176.870 0.015 0.000 1.077 224 L CA 1.992 56.844 54.840 0.020 0.000 0.747 224 L CB -0.431 41.636 42.059 0.014 0.000 0.896 224 L HN 0.464 nan 8.230 nan 0.000 0.432 225 K N 0.518 120.929 120.400 0.019 0.000 2.097 225 K HA -0.186 4.128 4.320 -0.010 0.000 0.206 225 K C 1.617 178.225 176.600 0.013 0.000 1.049 225 K CA 1.404 57.700 56.287 0.015 0.000 0.933 225 K CB 0.108 32.619 32.500 0.019 0.000 0.717 225 K HN 0.308 nan 8.250 nan 0.000 0.442 226 E N -1.132 119.077 120.200 0.016 0.000 2.479 226 E HA 0.078 4.422 4.350 -0.010 0.000 0.193 226 E C 0.399 177.005 176.600 0.011 0.000 1.049 226 E CA 0.320 56.728 56.400 0.013 0.000 0.870 226 E CB 0.559 30.268 29.700 0.014 0.000 0.944 226 E HN 0.546 nan 8.360 nan 0.000 0.492 227 G N 2.652 111.459 108.800 0.011 0.000 2.160 227 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.251 227 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.251 227 G C -0.095 174.811 174.900 0.010 0.000 1.008 227 G CA 0.386 45.491 45.100 0.009 0.000 0.724 227 G HN 0.287 nan 8.290 nan 0.000 0.514 228 D N 0.293 120.700 120.400 0.012 0.000 2.564 228 D HA 0.408 5.042 4.640 -0.010 0.000 0.226 228 D C 1.798 178.106 176.300 0.014 0.000 1.149 228 D CA -0.692 53.316 54.000 0.012 0.000 0.994 228 D CB -0.422 40.386 40.800 0.013 0.000 1.029 228 D HN 0.314 nan 8.370 nan 0.000 0.517 229 I N 1.059 121.636 120.570 0.012 0.000 2.315 229 I HA -0.258 3.906 4.170 -0.010 0.000 0.248 229 I C 2.190 178.315 176.117 0.013 0.000 1.117 229 I CA 0.741 62.048 61.300 0.013 0.000 1.404 229 I CB 0.026 38.032 38.000 0.010 0.000 1.071 229 I HN 0.358 nan 8.210 nan 0.000 0.419 230 Q N 0.173 119.979 119.800 0.010 0.000 2.124 230 Q HA -0.161 4.174 4.340 -0.010 0.000 0.202 230 Q C 2.218 178.223 176.000 0.009 0.000 0.977 230 Q CA 1.918 57.727 55.803 0.009 0.000 0.850 230 Q CB -0.348 28.394 28.738 0.007 0.000 0.901 230 Q HN 0.488 nan 8.270 nan 0.000 0.429 231 T N 1.280 115.840 114.554 0.010 0.000 2.746 231 T HA -0.152 4.192 4.350 -0.010 0.000 0.267 231 T C 1.971 176.677 174.700 0.010 0.000 1.039 231 T CA 1.295 63.401 62.100 0.010 0.000 1.142 231 T CB -0.287 68.589 68.868 0.012 0.000 0.866 231 T HN 0.408 nan 8.240 nan 0.000 0.444 232 A N 1.457 124.288 122.820 0.018 0.000 1.883 232 A HA -0.209 4.105 4.320 -0.010 0.000 0.217 232 A C 2.298 179.896 177.584 0.022 0.000 1.186 232 A CA 1.717 53.770 52.037 0.027 0.000 0.624 232 A CB -0.714 18.309 19.000 0.037 0.000 0.822 232 A HN 0.560 nan 8.150 nan 0.000 0.444 233 Q N -0.672 119.139 119.800 0.019 0.000 2.050 233 Q HA -0.190 4.145 4.340 -0.010 0.000 0.202 233 Q C 2.020 178.024 176.000 0.006 0.000 0.980 233 Q CA 1.505 57.318 55.803 0.016 0.000 0.840 233 Q CB -0.188 28.559 28.738 0.014 0.000 0.898 233 Q HN 0.395 nan 8.270 nan 0.000 0.424 234 K N 0.851 121.251 120.400 0.001 0.000 2.097 234 K HA -0.087 4.228 4.320 -0.010 0.000 0.206 234 K C 2.046 178.632 176.600 -0.023 0.000 1.049 234 K CA 0.964 57.247 56.287 -0.006 0.000 0.933 234 K CB -0.539 31.960 32.500 -0.002 0.000 0.717 234 K HN 0.217 nan 8.250 nan 0.000 0.442 235 L N 0.691 121.893 121.223 -0.034 0.000 2.017 235 L HA -0.220 4.114 4.340 -0.010 0.000 0.208 235 L C 2.699 179.499 176.870 -0.116 0.000 1.073 235 L CA 1.233 56.022 54.840 -0.086 0.000 0.745 235 L CB -0.392 41.608 42.059 -0.099 0.000 0.894 235 L HN 0.154 nan 8.230 nan 0.000 0.432 236 Q N -0.211 119.555 119.800 -0.058 0.000 2.096 236 Q HA -0.188 4.146 4.340 -0.010 0.000 0.204 236 Q C 2.072 178.060 176.000 -0.020 0.000 0.982 236 Q CA 2.450 58.239 55.803 -0.023 0.000 0.850 236 Q CB -0.383 28.387 28.738 0.053 0.000 0.901 236 Q HN 0.351 nan 8.270 nan 0.000 0.422 237 T N 0.961 115.506 114.554 -0.014 0.000 2.684 237 T HA -0.144 4.200 4.350 -0.010 0.000 0.267 237 T C 1.396 176.083 174.700 -0.022 0.000 1.036 237 T CA 1.456 63.551 62.100 -0.009 0.000 1.148 237 T CB -0.210 68.656 68.868 -0.004 0.000 0.863 237 T HN 0.317 nan 8.240 nan 0.000 0.436 238 E N 0.550 120.724 120.200 -0.043 0.000 2.077 238 E HA -0.073 4.271 4.350 -0.010 0.000 0.193 238 E C 2.581 179.139 176.600 -0.070 0.000 0.989 238 E CA 0.661 57.031 56.400 -0.049 0.000 0.800 238 E CB -0.742 28.925 29.700 -0.055 0.000 0.746 238 E HN 0.502 nan 8.360 nan 0.000 0.452 239 C N 1.025 120.253 119.300 -0.119 0.000 2.429 239 C HA -0.093 4.361 4.460 -0.010 0.000 0.277 239 C C 2.380 177.363 174.990 -0.011 0.000 1.262 239 C CA 0.648 59.597 59.018 -0.115 0.000 1.733 239 C CB -1.321 26.296 27.740 -0.205 0.000 2.010 239 C HN 0.504 nan 8.230 nan 0.000 0.483 240 N N 0.197 118.898 118.700 0.002 0.000 2.331 240 N HA -0.098 4.637 4.740 -0.010 0.000 0.180 240 N C 1.726 177.241 175.510 0.009 0.000 1.019 240 N CA 0.716 53.780 53.050 0.023 0.000 0.881 240 N CB -0.081 38.422 38.487 0.027 0.000 0.972 240 N HN 0.590 nan 8.380 nan 0.000 0.435 241 K N 0.703 121.103 120.400 -0.000 0.000 2.063 241 K HA -0.086 4.228 4.320 -0.010 0.000 0.208 241 K C 1.991 178.590 176.600 -0.000 0.000 1.048 241 K CA 0.939 57.225 56.287 -0.001 0.000 0.928 241 K CB -0.059 32.440 32.500 -0.001 0.000 0.713 241 K HN -0.003 nan 8.250 nan 0.000 0.442 242 V N 1.580 121.494 119.914 -0.000 0.000 2.358 242 V HA -0.219 3.896 4.120 -0.010 0.000 0.246 242 V C 2.129 178.228 176.094 0.008 0.000 1.047 242 V CA 1.554 63.857 62.300 0.006 0.000 1.035 242 V CB -0.345 31.480 31.823 0.005 0.000 0.658 242 V HN 0.267 nan 8.190 nan 0.000 0.452 243 I N 0.162 120.744 120.570 0.020 0.000 2.286 243 I HA -0.230 3.934 4.170 -0.010 0.000 0.248 243 I C 2.246 178.359 176.117 -0.006 0.000 1.115 243 I CA 1.422 62.735 61.300 0.023 0.000 1.392 243 I CB -0.503 37.528 38.000 0.051 0.000 1.065 243 I HN 0.311 nan 8.210 nan 0.000 0.418 244 D N 0.759 121.153 120.400 -0.010 0.000 2.116 244 D HA -0.216 4.418 4.640 -0.010 0.000 0.193 244 D C 1.984 178.253 176.300 -0.052 0.000 0.998 244 D CA 1.283 55.268 54.000 -0.025 0.000 0.836 244 D CB -0.356 40.434 40.800 -0.016 0.000 0.951 244 D HN 0.199 nan 8.370 nan 0.000 0.449 245 L N 0.360 121.552 121.223 -0.051 0.000 2.027 245 L HA -0.071 4.263 4.340 -0.010 0.000 0.206 245 L C 2.105 178.898 176.870 -0.129 0.000 1.074 245 L CA 1.387 56.172 54.840 -0.091 0.000 0.745 245 L CB -0.515 41.513 42.059 -0.052 0.000 0.898 245 L HN 0.024 nan 8.230 nan 0.000 0.433 246 L N -0.936 120.242 121.223 -0.074 0.000 2.083 246 L HA -0.212 4.122 4.340 -0.010 0.000 0.209 246 L C 2.519 179.330 176.870 -0.098 0.000 1.083 246 L CA 1.287 56.083 54.840 -0.073 0.000 0.752 246 L CB -0.521 41.525 42.059 -0.022 0.000 0.899 246 L HN 0.279 nan 8.230 nan 0.000 0.433 247 I N -0.027 120.493 120.570 -0.083 0.000 2.226 247 I HA -0.317 3.847 4.170 -0.010 0.000 0.245 247 I C 2.704 178.755 176.117 -0.112 0.000 1.100 247 I CA 1.334 62.584 61.300 -0.083 0.000 1.374 247 I CB -0.264 37.701 38.000 -0.058 0.000 1.057 247 I HN 0.239 nan 8.210 nan 0.000 0.413 248 K N 0.670 120.972 120.400 -0.164 0.000 2.057 248 K HA -0.211 4.103 4.320 -0.010 0.000 0.207 248 K C 2.079 178.450 176.600 -0.381 0.000 1.049 248 K CA 2.122 58.259 56.287 -0.250 0.000 0.931 248 K CB -0.098 32.197 32.500 -0.342 0.000 0.714 248 K HN 0.448 nan 8.250 nan 0.000 0.440 249 T N -2.843 111.454 114.554 -0.428 0.000 3.067 249 T HA 0.196 4.540 4.350 -0.010 0.000 0.261 249 T C 0.700 175.347 174.700 -0.088 0.000 1.110 249 T CA 0.289 62.180 62.100 -0.348 0.000 1.113 249 T CB 0.102 68.816 68.868 -0.256 0.000 0.917 249 T HN 0.370 nan 8.240 nan 0.000 0.499 250 G N 0.124 108.868 108.800 -0.093 0.000 3.338 250 G HA2 -0.047 3.907 3.960 -0.010 0.000 0.686 250 G HA3 -0.047 3.907 3.960 -0.010 0.000 0.686 250 G C 0.190 175.021 174.900 -0.115 0.000 1.053 250 G CA -0.492 44.561 45.100 -0.078 0.000 0.852 250 G HN 0.245 nan 8.290 nan 0.000 0.545 251 V N 3.419 123.224 119.914 -0.181 0.000 2.283 251 V HA -0.043 4.071 4.120 -0.010 0.000 0.243 251 V C 2.665 178.749 176.094 -0.017 0.000 1.039 251 V CA 2.579 64.807 62.300 -0.120 0.000 1.016 251 V CB -0.785 30.959 31.823 -0.132 0.000 0.650 251 V HN 0.697 nan 8.190 nan 0.000 0.449 252 F N 1.583 121.451 119.950 -0.136 0.000 2.102 252 F HA -0.123 4.398 4.527 -0.009 0.000 0.298 252 F C 2.634 178.335 175.800 -0.164 0.000 1.105 252 F CA 1.654 59.547 58.000 -0.179 0.000 1.239 252 F CB -1.273 37.548 39.000 -0.298 0.000 0.991 252 F HN 0.228 nan 8.300 nan 0.000 0.474 253 R N 0.280 120.766 120.500 -0.024 0.000 2.115 253 R HA 0.032 4.366 4.340 -0.010 0.000 0.230 253 R C 2.392 178.689 176.300 -0.005 0.000 1.111 253 R CA 1.356 57.438 56.100 -0.031 0.000 0.976 253 R CB -1.460 28.814 30.300 -0.044 0.000 0.870 253 R HN 0.266 nan 8.270 nan 0.000 0.445 254 G N 2.007 110.806 108.800 -0.001 0.000 2.402 254 G HA2 -0.175 3.780 3.960 -0.010 0.000 0.216 254 G HA3 -0.175 3.780 3.960 -0.010 0.000 0.216 254 G C 1.536 176.456 174.900 0.033 0.000 1.162 254 G CA 0.648 45.758 45.100 0.015 0.000 0.777 254 G HN 0.169 nan 8.290 nan 0.000 0.539 255 L N 0.021 121.268 121.223 0.039 0.000 2.017 255 L HA -0.083 4.252 4.340 -0.010 0.000 0.208 255 L C 2.977 179.859 176.870 0.020 0.000 1.073 255 L CA 1.459 56.327 54.840 0.046 0.000 0.745 255 L CB -0.317 41.778 42.059 0.060 0.000 0.894 255 L HN 0.159 nan 8.230 nan 0.000 0.432 256 K N -0.695 119.704 120.400 -0.001 0.000 2.103 256 K HA -0.152 4.162 4.320 -0.010 0.000 0.207 256 K C 2.067 178.641 176.600 -0.044 0.000 1.048 256 K CA 1.855 58.122 56.287 -0.033 0.000 0.930 256 K CB -0.310 32.162 32.500 -0.046 0.000 0.716 256 K HN 0.311 nan 8.250 nan 0.000 0.444 257 T N 0.945 115.473 114.554 -0.042 0.000 2.777 257 T HA -0.100 4.245 4.350 -0.010 0.000 0.266 257 T C 2.024 176.694 174.700 -0.051 0.000 1.040 257 T CA 1.112 63.156 62.100 -0.093 0.000 1.141 257 T CB -0.189 68.658 68.868 -0.035 0.000 0.868 257 T HN -0.058 nan 8.240 nan 0.000 0.444 258 V N 1.697 121.653 119.914 0.070 0.000 2.287 258 V HA -0.168 3.947 4.120 -0.010 0.000 0.248 258 V C 2.489 178.620 176.094 0.062 0.000 1.053 258 V CA 1.627 64.010 62.300 0.139 0.000 1.027 258 V CB -0.715 31.184 31.823 0.127 0.000 0.646 258 V HN 0.437 nan 8.190 nan 0.000 0.447 259 L N -0.730 120.486 121.223 -0.010 0.000 2.131 259 L HA -0.210 4.125 4.340 -0.010 0.000 0.210 259 L C 2.566 179.367 176.870 -0.115 0.000 1.092 259 L CA 1.831 56.604 54.840 -0.113 0.000 0.759 259 L CB -0.865 41.118 42.059 -0.125 0.000 0.903 259 L HN 0.502 nan 8.230 nan 0.000 0.435 260 H N -0.487 118.466 119.070 -0.195 0.000 2.321 260 H HA -0.216 4.334 4.556 -0.010 0.000 0.300 260 H C 2.075 177.297 175.328 -0.176 0.000 1.087 260 H CA 1.997 57.902 56.048 -0.238 0.000 1.319 260 H CB 0.075 29.621 29.762 -0.362 0.000 1.379 260 H HN 0.261 nan 8.280 nan 0.000 0.501 261 Y N 0.208 120.442 120.300 -0.110 0.000 2.509 261 Y HA -0.050 4.495 4.550 -0.010 0.000 0.293 261 Y C 2.401 178.227 175.900 -0.123 0.000 1.133 261 Y CA 0.603 58.620 58.100 -0.138 0.000 1.283 261 Y CB -0.187 38.263 38.460 -0.017 0.000 1.001 261 Y HN 0.224 nan 8.280 nan 0.000 0.555 262 M N -0.565 119.035 119.600 -0.001 0.000 2.563 262 M HA 0.012 4.486 4.480 -0.010 0.000 0.231 262 M C -0.241 175.976 176.300 -0.137 0.000 1.136 262 M CA 0.573 55.836 55.300 -0.062 0.000 1.026 262 M CB 0.201 32.715 32.600 -0.142 0.000 1.597 262 M HN 0.024 nan 8.290 nan 0.000 0.495 263 D N -0.925 119.381 120.400 -0.157 0.000 2.981 263 D HA -0.142 4.492 4.640 -0.010 0.000 0.223 263 D C 0.716 176.923 176.300 -0.154 0.000 1.151 263 D CA 0.412 54.323 54.000 -0.148 0.000 0.827 263 D CB -1.431 39.317 40.800 -0.087 0.000 1.101 263 D HN 0.230 nan 8.370 nan 0.000 0.426 264 V N -1.021 118.763 119.914 -0.217 0.000 2.690 264 V HA 0.055 4.169 4.120 -0.010 0.000 0.240 264 V C 1.192 177.209 176.094 -0.128 0.000 1.078 264 V CA 0.581 62.745 62.300 -0.225 0.000 1.102 264 V CB 0.724 32.275 31.823 -0.454 0.000 0.800 264 V HN 0.071 nan 8.190 nan 0.000 0.479 265 V N 0.688 120.543 119.914 -0.098 0.000 2.370 265 V HA 0.287 4.402 4.120 -0.010 0.000 0.283 265 V C 1.147 177.282 176.094 0.069 0.000 1.023 265 V CA 0.180 62.459 62.300 -0.036 0.000 0.857 265 V CB 1.415 33.206 31.823 -0.053 0.000 0.985 265 V HN 0.330 nan 8.190 nan 0.000 0.443 266 S N 3.631 119.360 115.700 0.048 0.000 2.368 266 S HA -0.008 4.456 4.470 -0.010 0.000 0.224 266 S C 0.537 175.188 174.600 0.084 0.000 1.029 266 S CA 0.931 59.190 58.200 0.098 0.000 0.988 266 S CB 0.161 63.383 63.200 0.036 0.000 0.838 266 S HN 0.536 nan 8.310 nan 0.000 0.462 267 V N 3.129 123.026 119.914 -0.028 0.000 2.482 267 V HA 0.312 4.426 4.120 -0.010 0.000 0.295 267 V C -2.391 173.618 176.094 -0.142 0.000 1.026 267 V CA -1.507 60.714 62.300 -0.131 0.000 0.856 267 V CB 2.062 33.857 31.823 -0.048 0.000 1.001 267 V HN 0.096 nan 8.190 nan 0.000 0.424 268 P HA 0.246 nan 4.420 nan 0.000 0.236 268 P C -0.207 177.049 177.300 -0.075 0.000 1.709 268 P CA -0.045 62.954 63.100 -0.167 0.000 0.942 268 P CB 0.262 31.804 31.700 -0.263 0.000 1.615 269 L N -0.023 121.192 121.223 -0.013 0.000 2.334 269 L HA 0.313 4.648 4.340 -0.010 0.000 0.277 269 L C 0.798 177.760 176.870 0.154 0.000 1.075 269 L CA -0.652 54.221 54.840 0.055 0.000 0.804 269 L CB 0.992 43.091 42.059 0.066 0.000 1.174 269 L HN 0.044 nan 8.230 nan 0.000 0.438 270 C N 1.709 121.083 119.300 0.123 0.000 2.362 270 C HA 0.408 4.863 4.460 -0.010 0.000 0.363 270 C C 0.791 175.883 174.990 0.169 0.000 1.220 270 C CA -0.801 58.324 59.018 0.179 0.000 2.379 270 C CB 1.102 28.789 27.740 -0.089 0.000 2.351 270 C HN 0.738 nan 8.230 nan 0.000 0.582 271 R N 1.207 121.770 120.500 0.105 0.000 2.539 271 R HA 0.175 4.509 4.340 -0.010 0.000 0.275 271 R C -0.069 176.309 176.300 0.130 0.000 1.077 271 R CA -0.363 55.691 56.100 -0.076 0.000 1.097 271 R CB 0.479 30.566 30.300 -0.356 0.000 1.018 271 R HN 0.545 nan 8.270 nan 0.000 0.483 272 K N 3.314 123.729 120.400 0.025 0.000 2.489 272 K HA 0.008 4.322 4.320 -0.010 0.000 0.278 272 K C -1.562 175.028 176.600 -0.016 0.000 1.000 272 K CA -0.819 55.482 56.287 0.023 0.000 1.012 272 K CB 0.426 32.920 32.500 -0.010 0.000 0.903 272 K HN 0.488 nan 8.250 nan 0.000 0.485 273 P HA 0.100 nan 4.420 nan 0.000 0.262 273 P C -0.281 176.972 177.300 -0.079 0.000 1.304 273 P CA -0.223 62.824 63.100 -0.088 0.000 0.859 273 P CB 0.200 31.826 31.700 -0.125 0.000 1.310 274 F N 1.575 121.541 119.950 0.027 0.000 2.608 274 F HA 0.283 4.804 4.527 -0.010 0.000 0.380 274 F C 1.850 177.664 175.800 0.024 0.000 1.083 274 F CA 0.614 58.635 58.000 0.035 0.000 1.266 274 F CB 0.025 39.066 39.000 0.068 0.000 1.076 274 F HN -0.062 nan 8.300 nan 0.000 0.574 275 G N 3.531 112.461 108.800 0.217 0.000 2.537 275 G HA2 0.579 4.534 3.960 -0.010 0.000 0.297 275 G HA3 0.579 4.534 3.960 -0.010 0.000 0.297 275 G C -2.545 172.430 174.900 0.124 0.000 1.310 275 G CA -1.255 43.925 45.100 0.132 0.000 1.027 275 G HN 0.425 nan 8.290 nan 0.000 0.505 276 P HA 0.248 nan 4.420 nan 0.000 0.274 276 P C -0.163 177.184 177.300 0.078 0.000 1.256 276 P CA -0.421 62.716 63.100 0.062 0.000 0.795 276 P CB 0.943 32.667 31.700 0.040 0.000 1.038 277 V N 1.525 121.483 119.914 0.074 0.000 2.655 277 V HA -0.018 4.096 4.120 -0.010 0.000 0.300 277 V C 1.100 177.267 176.094 0.122 0.000 1.044 277 V CA 0.131 62.504 62.300 0.121 0.000 1.095 277 V CB -0.168 31.729 31.823 0.123 0.000 0.952 277 V HN 0.608 nan 8.190 nan 0.000 0.485 278 D N 3.879 124.376 120.400 0.162 0.000 2.493 278 D HA -0.040 4.594 4.640 -0.010 0.000 0.240 278 D C 1.276 177.578 176.300 0.003 0.000 1.142 278 D CA 0.209 54.234 54.000 0.042 0.000 0.872 278 D CB 0.932 41.689 40.800 -0.072 0.000 1.173 278 D HN 0.638 nan 8.370 nan 0.000 0.467 279 E N 3.050 123.237 120.200 -0.021 0.000 2.209 279 E HA -0.231 4.113 4.350 -0.010 0.000 0.196 279 E C 1.749 178.327 176.600 -0.038 0.000 0.993 279 E CA 0.923 57.323 56.400 -0.001 0.000 0.819 279 E CB 0.033 29.730 29.700 -0.004 0.000 0.745 279 E HN 0.639 nan 8.360 nan 0.000 0.477 280 K N -0.036 120.264 120.400 -0.167 0.000 2.362 280 K HA -0.135 4.180 4.320 -0.010 0.000 0.200 280 K C 1.118 177.623 176.600 -0.158 0.000 1.046 280 K CA 1.083 57.241 56.287 -0.214 0.000 0.952 280 K CB -0.134 32.161 32.500 -0.342 0.000 0.753 280 K HN 0.115 nan 8.250 nan 0.000 0.466 281 Y N 1.289 121.616 120.300 0.045 0.000 2.482 281 Y HA 0.217 4.761 4.550 -0.009 0.000 0.270 281 Y C 1.805 177.749 175.900 0.074 0.000 1.152 281 Y CA -0.443 57.688 58.100 0.052 0.000 1.292 281 Y CB -0.053 38.438 38.460 0.051 0.000 1.070 281 Y HN -0.084 nan 8.280 nan 0.000 0.528 282 L N 0.278 121.629 121.223 0.213 0.000 2.046 282 L HA -0.156 4.178 4.340 -0.010 0.000 0.208 282 L C -0.389 176.558 176.870 0.128 0.000 1.077 282 L CA 1.266 56.240 54.840 0.224 0.000 0.747 282 L CB -1.670 40.522 42.059 0.222 0.000 0.896 282 L HN 0.140 nan 8.230 nan 0.000 0.432 283 P HA -0.177 nan 4.420 nan 0.000 0.215 283 P C 1.308 178.618 177.300 0.017 0.000 1.153 283 P CA 1.324 64.428 63.100 0.008 0.000 0.853 283 P CB 0.076 31.785 31.700 0.016 0.000 0.788 284 E N -0.756 119.490 120.200 0.077 0.000 2.106 284 E HA -0.121 4.223 4.350 -0.010 0.000 0.192 284 E C 1.978 178.622 176.600 0.073 0.000 0.984 284 E CA 0.843 57.288 56.400 0.074 0.000 0.806 284 E CB -0.581 29.183 29.700 0.106 0.000 0.750 284 E HN 0.218 nan 8.360 nan 0.000 0.458 285 L N 0.863 122.159 121.223 0.122 0.000 2.056 285 L HA -0.175 4.159 4.340 -0.010 0.000 0.207 285 L C 2.579 179.537 176.870 0.148 0.000 1.078 285 L CA 1.132 56.076 54.840 0.173 0.000 0.749 285 L CB -0.300 41.922 42.059 0.272 0.000 0.901 285 L HN 0.033 nan 8.230 nan 0.000 0.433 286 K N 0.461 120.818 120.400 -0.072 0.000 2.057 286 K HA -0.175 4.139 4.320 -0.010 0.000 0.207 286 K C 2.164 178.673 176.600 -0.153 0.000 1.049 286 K CA 1.331 57.361 56.287 -0.428 0.000 0.931 286 K CB -0.107 31.892 32.500 -0.835 0.000 0.714 286 K HN 0.248 nan 8.250 nan 0.000 0.440 287 A N 1.201 123.973 122.820 -0.080 0.000 1.933 287 A HA -0.150 4.164 4.320 -0.010 0.000 0.218 287 A C 2.028 179.620 177.584 0.015 0.000 1.175 287 A CA 1.378 53.397 52.037 -0.029 0.000 0.628 287 A CB -0.597 18.396 19.000 -0.012 0.000 0.814 287 A HN 0.408 nan 8.150 nan 0.000 0.444 288 L N -0.212 121.036 121.223 0.040 0.000 2.046 288 L HA -0.027 4.307 4.340 -0.010 0.000 0.208 288 L C 2.635 179.563 176.870 0.097 0.000 1.077 288 L CA 2.201 57.082 54.840 0.069 0.000 0.747 288 L CB -0.936 41.169 42.059 0.076 0.000 0.896 288 L HN 0.329 nan 8.230 nan 0.000 0.432 289 A N -0.891 121.997 122.820 0.113 0.000 1.883 289 A HA -0.295 4.019 4.320 -0.010 0.000 0.217 289 A C 2.187 179.836 177.584 0.109 0.000 1.186 289 A CA 2.053 54.175 52.037 0.140 0.000 0.624 289 A CB -0.678 18.436 19.000 0.189 0.000 0.822 289 A HN 0.680 nan 8.150 nan 0.000 0.444 290 Q N -1.036 118.798 119.800 0.057 0.000 2.084 290 Q HA -0.254 4.080 4.340 -0.010 0.000 0.202 290 Q C 2.400 178.435 176.000 0.059 0.000 0.978 290 Q CA 1.685 57.512 55.803 0.041 0.000 0.844 290 Q CB -0.242 28.497 28.738 0.002 0.000 0.898 290 Q HN 0.847 nan 8.270 nan 0.000 0.426 291 Q N 0.801 120.639 119.800 0.065 0.000 2.030 291 Q HA -0.200 4.134 4.340 -0.010 0.000 0.204 291 Q C 2.103 178.176 176.000 0.121 0.000 0.986 291 Q CA 1.283 57.132 55.803 0.076 0.000 0.843 291 Q CB -0.090 28.690 28.738 0.069 0.000 0.904 291 Q HN 0.413 nan 8.270 nan 0.000 0.420 292 L N -0.005 121.322 121.223 0.174 0.000 2.083 292 L HA -0.195 4.140 4.340 -0.010 0.000 0.209 292 L C 2.632 179.650 176.870 0.247 0.000 1.083 292 L CA 0.667 55.687 54.840 0.300 0.000 0.752 292 L CB -0.346 41.930 42.059 0.361 0.000 0.899 292 L HN 0.358 nan 8.230 nan 0.000 0.433 293 M N -0.771 118.931 119.600 0.169 0.000 2.229 293 M HA -0.189 4.285 4.480 -0.010 0.000 0.264 293 M C 2.255 178.571 176.300 0.027 0.000 1.063 293 M CA 1.468 56.830 55.300 0.102 0.000 1.114 293 M CB -0.915 31.744 32.600 0.097 0.000 1.387 293 M HN 0.222 nan 8.290 nan 0.000 0.420 294 Q N 0.944 120.766 119.800 0.036 0.000 2.119 294 Q HA -0.160 4.175 4.340 -0.010 0.000 0.201 294 Q C 1.806 177.795 176.000 -0.017 0.000 0.972 294 Q CA 1.872 57.679 55.803 0.006 0.000 0.847 294 Q CB -0.256 28.492 28.738 0.018 0.000 0.903 294 Q HN 0.588 nan 8.270 nan 0.000 0.433 295 E N -0.860 119.349 120.200 0.014 0.000 2.153 295 E HA -0.136 4.208 4.350 -0.010 0.000 0.194 295 E C 0.583 177.074 176.600 -0.183 0.000 0.988 295 E CA 1.029 57.427 56.400 -0.003 0.000 0.811 295 E CB 0.133 29.930 29.700 0.161 0.000 0.746 295 E HN 0.288 nan 8.360 nan 0.000 0.466 296 R N 0.000 120.328 120.500 -0.286 0.000 2.786 296 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 296 R CA 0.000 55.804 56.100 -0.493 0.000 0.921 296 R CB 0.000 29.717 30.300 -0.972 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535