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 2qm6_1_C DATA FIRST_RESID 32 DATA SEQUENCE IKNTKVGLAL SSHPLASEIG QKVLEEGGNA IDAAVAIGFA LAVVHPAAGN DATA SEQUENCE IGGGGFAVIH LANGENVALD FREKAPLKAT KNMFLDKQGN VVPKLSEDGY DATA SEQUENCE LAAGVPGTVA GMEAMLKKYG TKKLSQLIDP AIKLAENGYA ISQRQAETLK DATA SEQUENCE EARERFLKYS SSKKYFFKKG HLDYQEGDLF VQKDLAKTLN QIKTLGAKGF DATA SEQUENCE YQGQVAELIE KDMKKNGGII TKEDLASYNV KWRKPVVGSY RGYKIISMSP DATA SEQUENCE PSSGGTHLIQ ILNVMENADL SALGYGASKN IHIAAEAMRQ AYADRSVYMG DATA SEQUENCE DADFVSVPVD KLINKAYAKK IFDTIQPDTV TPSSQIKPGM GQLHEGSN 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 32 I HA 0.000 nan 4.170 nan 0.000 0.288 32 I C 0.000 176.118 176.117 0.002 0.000 1.063 32 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 32 I CB 0.000 38.000 38.000 0.000 0.000 1.214 33 K N 5.145 125.547 120.400 0.004 0.000 2.525 33 K HA 0.562 4.879 4.320 -0.004 0.000 0.254 33 K C -1.905 174.699 176.600 0.007 0.000 0.934 33 K CA -0.695 55.595 56.287 0.005 0.000 0.802 33 K CB 2.526 35.028 32.500 0.004 0.000 1.295 33 K HN 0.654 nan 8.250 nan 0.000 0.433 34 N N 1.321 120.026 118.700 0.009 0.000 2.308 34 N HA 0.204 4.942 4.740 -0.004 0.000 0.283 34 N C -0.940 174.576 175.510 0.011 0.000 1.105 34 N CA -0.281 52.775 53.050 0.010 0.000 0.840 34 N CB 2.209 40.703 38.487 0.012 0.000 1.633 34 N HN 0.708 nan 8.380 nan 0.000 0.476 35 T N -0.943 113.617 114.554 0.011 0.000 3.231 35 T HA 0.319 4.667 4.350 -0.004 0.000 0.292 35 T C 0.814 175.521 174.700 0.012 0.000 1.001 35 T CA -0.153 61.953 62.100 0.011 0.000 0.920 35 T CB 0.505 69.379 68.868 0.009 0.000 1.140 35 T HN 0.534 nan 8.240 nan 0.000 0.525 36 K N 0.970 121.378 120.400 0.013 0.000 2.524 36 K HA 0.306 4.623 4.320 -0.004 0.000 0.210 36 K C 1.380 177.989 176.600 0.015 0.000 1.340 36 K CA 0.854 57.148 56.287 0.013 0.000 0.880 36 K CB 0.825 33.332 32.500 0.012 0.000 1.616 36 K HN 0.155 nan 8.250 nan 0.000 0.457 37 V N -1.915 118.008 119.914 0.016 0.000 3.432 37 V HA 0.524 4.641 4.120 -0.004 0.000 0.298 37 V C 0.444 176.550 176.094 0.021 0.000 1.464 37 V CA 0.289 62.600 62.300 0.018 0.000 1.046 37 V CB -0.034 31.800 31.823 0.018 0.000 0.887 37 V HN 0.520 nan 8.190 nan 0.000 0.441 38 G N 0.806 109.618 108.800 0.020 0.000 2.512 38 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.210 38 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.210 38 G C -1.055 173.858 174.900 0.020 0.000 1.295 38 G CA -0.215 44.897 45.100 0.022 0.000 0.934 38 G HN 0.595 nan 8.290 nan 0.000 0.554 39 L N -0.075 121.161 121.223 0.022 0.000 2.422 39 L HA 0.757 5.095 4.340 -0.004 0.000 0.264 39 L C 0.212 177.097 176.870 0.025 0.000 0.984 39 L CA -0.602 54.251 54.840 0.021 0.000 0.819 39 L CB 2.341 44.411 42.059 0.018 0.000 1.330 39 L HN 1.485 nan 8.230 nan 0.000 0.410 40 A N 4.354 127.189 122.820 0.025 0.000 2.310 40 A HA 0.823 5.140 4.320 -0.004 0.000 0.304 40 A C -1.093 176.507 177.584 0.026 0.000 1.231 40 A CA -0.328 51.726 52.037 0.028 0.000 0.799 40 A CB 0.678 19.696 19.000 0.030 0.000 1.162 40 A HN 0.605 nan 8.150 nan 0.000 0.486 41 L N 2.846 124.085 121.223 0.027 0.000 2.381 41 L HA 0.678 5.016 4.340 -0.004 0.000 0.274 41 L C 0.323 177.210 176.870 0.030 0.000 0.988 41 L CA -0.411 54.444 54.840 0.024 0.000 0.824 41 L CB 2.122 44.192 42.059 0.019 0.000 1.263 41 L HN 0.832 nan 8.230 nan 0.000 0.410 42 S N 0.410 116.128 115.700 0.031 0.000 2.740 42 S HA 0.418 4.885 4.470 -0.004 0.000 0.300 42 S C 0.354 174.972 174.600 0.029 0.000 1.147 42 S CA -0.605 57.620 58.200 0.042 0.000 0.871 42 S CB 1.880 65.114 63.200 0.057 0.000 1.173 42 S HN 0.379 nan 8.310 nan 0.000 0.510 43 S N 0.518 116.240 115.700 0.037 0.000 2.603 43 S HA 0.169 4.637 4.470 -0.004 0.000 0.220 43 S C -0.026 174.527 174.600 -0.079 0.000 0.967 43 S CA 0.055 58.242 58.200 -0.023 0.000 0.920 43 S CB -0.600 62.592 63.200 -0.013 0.000 0.773 43 S HN 0.692 nan 8.310 nan 0.000 0.529 44 H N 0.652 119.660 119.070 -0.103 0.000 2.744 44 H HA 0.276 4.829 4.556 -0.005 0.000 0.339 44 H C -2.589 172.700 175.328 -0.065 0.000 1.004 44 H CA -1.953 54.026 56.048 -0.115 0.000 1.257 44 H CB 2.216 31.893 29.762 -0.141 0.000 1.552 44 H HN -0.123 nan 8.280 nan 0.000 0.522 45 P HA -0.110 nan 4.420 nan 0.000 0.218 45 P C 1.745 179.131 177.300 0.143 0.000 1.148 45 P CA 0.830 63.956 63.100 0.043 0.000 0.822 45 P CB 0.515 32.197 31.700 -0.031 0.000 0.784 46 L N -1.140 120.278 121.223 0.326 0.000 2.093 46 L HA -0.126 4.212 4.340 -0.004 0.000 0.208 46 L C 2.510 179.403 176.870 0.038 0.000 1.085 46 L CA 1.530 56.450 54.840 0.134 0.000 0.755 46 L CB -1.094 40.991 42.059 0.043 0.000 0.904 46 L HN -0.036 nan 8.230 nan 0.000 0.435 47 A N -0.626 122.213 122.820 0.033 0.000 1.897 47 A HA -0.141 4.176 4.320 -0.004 0.000 0.215 47 A C 2.503 180.105 177.584 0.030 0.000 1.181 47 A CA 1.730 53.767 52.037 0.001 0.000 0.620 47 A CB -0.494 18.503 19.000 -0.006 0.000 0.821 47 A HN 0.345 nan 8.150 nan 0.000 0.443 48 S N -0.427 115.302 115.700 0.050 0.000 2.359 48 S HA -0.214 4.253 4.470 -0.004 0.000 0.224 48 S C 1.950 176.569 174.600 0.031 0.000 1.035 48 S CA 1.522 59.744 58.200 0.037 0.000 1.018 48 S CB -0.335 62.885 63.200 0.033 0.000 0.876 48 S HN 0.754 nan 8.310 nan 0.000 0.448 49 E N 0.820 121.040 120.200 0.034 0.000 2.118 49 E HA -0.152 4.195 4.350 -0.004 0.000 0.195 49 E C 1.953 178.566 176.600 0.023 0.000 0.992 49 E CA 1.025 57.441 56.400 0.027 0.000 0.804 49 E CB -0.190 29.528 29.700 0.031 0.000 0.741 49 E HN 0.496 nan 8.360 nan 0.000 0.458 50 I N 0.544 121.126 120.570 0.020 0.000 2.179 50 I HA -0.191 3.976 4.170 -0.004 0.000 0.242 50 I C 2.517 178.647 176.117 0.022 0.000 1.088 50 I CA 1.252 62.562 61.300 0.017 0.000 1.357 50 I CB -0.469 37.536 38.000 0.009 0.000 1.051 50 I HN 0.255 nan 8.210 nan 0.000 0.409 51 G N -0.353 108.462 108.800 0.025 0.000 2.418 51 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.217 51 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.217 51 G C 1.551 176.467 174.900 0.027 0.000 1.158 51 G CA 0.677 45.794 45.100 0.029 0.000 0.771 51 G HN 0.272 nan 8.290 nan 0.000 0.545 52 Q N 0.412 120.227 119.800 0.024 0.000 2.124 52 Q HA -0.032 4.306 4.340 -0.004 0.000 0.202 52 Q C 2.501 178.513 176.000 0.021 0.000 0.977 52 Q CA 1.257 57.073 55.803 0.022 0.000 0.850 52 Q CB -0.074 28.677 28.738 0.020 0.000 0.901 52 Q HN 0.259 nan 8.270 nan 0.000 0.429 53 K N -0.601 119.811 120.400 0.020 0.000 2.097 53 K HA -0.053 4.264 4.320 -0.004 0.000 0.205 53 K C 2.046 178.657 176.600 0.018 0.000 1.050 53 K CA 1.096 57.394 56.287 0.018 0.000 0.938 53 K CB -0.475 32.034 32.500 0.016 0.000 0.718 53 K HN 0.153 nan 8.250 nan 0.000 0.442 54 V N 2.153 122.080 119.914 0.021 0.000 2.332 54 V HA -0.241 3.877 4.120 -0.004 0.000 0.248 54 V C 2.451 178.559 176.094 0.024 0.000 1.055 54 V CA 1.533 63.847 62.300 0.024 0.000 1.038 54 V CB -0.483 31.358 31.823 0.030 0.000 0.651 54 V HN 0.207 nan 8.190 nan 0.000 0.450 55 L N -0.436 120.802 121.223 0.025 0.000 2.046 55 L HA -0.202 4.135 4.340 -0.004 0.000 0.208 55 L C 2.570 179.452 176.870 0.020 0.000 1.077 55 L CA 1.736 56.590 54.840 0.024 0.000 0.747 55 L CB -0.691 41.382 42.059 0.024 0.000 0.896 55 L HN 0.384 nan 8.230 nan 0.000 0.432 56 E N 0.136 120.346 120.200 0.018 0.000 2.110 56 E HA -0.231 4.117 4.350 -0.004 0.000 0.193 56 E C 1.819 178.428 176.600 0.014 0.000 0.988 56 E CA 1.120 57.529 56.400 0.016 0.000 0.804 56 E CB -0.016 29.693 29.700 0.014 0.000 0.745 56 E HN 0.514 nan 8.360 nan 0.000 0.458 57 E N -0.933 119.276 120.200 0.015 0.000 2.502 57 E HA 0.018 4.365 4.350 -0.004 0.000 0.194 57 E C 0.848 177.457 176.600 0.014 0.000 1.062 57 E CA 0.315 56.723 56.400 0.013 0.000 0.867 57 E CB 0.530 30.238 29.700 0.013 0.000 0.888 57 E HN 0.383 nan 8.360 nan 0.000 0.510 58 G N 0.619 109.429 108.800 0.017 0.000 2.184 58 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.206 58 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.206 58 G C 0.479 175.391 174.900 0.021 0.000 0.995 58 G CA -0.396 44.715 45.100 0.017 0.000 0.651 58 G HN 0.458 nan 8.290 nan 0.000 0.511 59 G N 0.245 109.059 108.800 0.024 0.000 2.606 59 G HA2 0.531 4.488 3.960 -0.004 0.000 0.252 59 G HA3 0.531 4.488 3.960 -0.004 0.000 0.252 59 G C 0.386 175.306 174.900 0.033 0.000 1.206 59 G CA 0.461 45.579 45.100 0.029 0.000 0.861 59 G HN 0.948 nan 8.290 nan 0.000 0.561 60 N N -0.991 117.733 118.700 0.040 0.000 2.538 60 N HA 0.454 5.191 4.740 -0.004 0.000 0.292 60 N C 1.318 176.857 175.510 0.048 0.000 1.262 60 N CA -0.001 53.075 53.050 0.042 0.000 0.976 60 N CB 0.759 39.273 38.487 0.045 0.000 1.161 60 N HN 0.440 nan 8.380 nan 0.000 0.598 61 A N -0.336 122.513 122.820 0.048 0.000 1.972 61 A HA -0.054 4.264 4.320 -0.004 0.000 0.219 61 A C 2.005 179.627 177.584 0.063 0.000 1.169 61 A CA 1.170 53.238 52.037 0.051 0.000 0.635 61 A CB -0.953 18.077 19.000 0.050 0.000 0.810 61 A HN 0.594 nan 8.150 nan 0.000 0.446 62 I N 0.442 121.058 120.570 0.078 0.000 2.233 62 I HA -0.180 3.987 4.170 -0.004 0.000 0.243 62 I C 1.862 178.030 176.117 0.086 0.000 1.093 62 I CA 1.427 62.788 61.300 0.102 0.000 1.380 62 I CB -0.445 37.648 38.000 0.155 0.000 1.067 62 I HN 0.224 nan 8.210 nan 0.000 0.413 63 D N 0.950 121.395 120.400 0.076 0.000 2.106 63 D HA -0.230 4.408 4.640 -0.004 0.000 0.191 63 D C 2.302 178.638 176.300 0.060 0.000 0.997 63 D CA 1.894 55.933 54.000 0.066 0.000 0.834 63 D CB -0.398 40.434 40.800 0.053 0.000 0.956 63 D HN 0.375 nan 8.370 nan 0.000 0.448 64 A N 1.147 123.998 122.820 0.052 0.000 1.902 64 A HA -0.064 4.253 4.320 -0.004 0.000 0.217 64 A C 2.353 179.964 177.584 0.045 0.000 1.181 64 A CA 2.412 54.477 52.037 0.046 0.000 0.623 64 A CB -0.724 18.301 19.000 0.041 0.000 0.818 64 A HN 0.256 nan 8.150 nan 0.000 0.443 65 A N -0.642 122.206 122.820 0.047 0.000 1.933 65 A HA 0.007 4.325 4.320 -0.004 0.000 0.218 65 A C 2.224 179.815 177.584 0.011 0.000 1.175 65 A CA 1.784 53.842 52.037 0.035 0.000 0.628 65 A CB -0.852 18.177 19.000 0.049 0.000 0.814 65 A HN 0.384 nan 8.150 nan 0.000 0.444 66 V N -0.199 119.732 119.914 0.030 0.000 2.358 66 V HA -0.223 3.894 4.120 -0.004 0.000 0.246 66 V C 3.059 179.222 176.094 0.114 0.000 1.047 66 V CA 1.813 64.134 62.300 0.035 0.000 1.035 66 V CB -1.230 30.650 31.823 0.095 0.000 0.658 66 V HN 0.614 nan 8.190 nan 0.000 0.452 67 A N 0.013 122.900 122.820 0.112 0.000 1.908 67 A HA -0.219 4.099 4.320 -0.004 0.000 0.218 67 A C 2.191 179.827 177.584 0.088 0.000 1.181 67 A CA 2.129 54.237 52.037 0.119 0.000 0.627 67 A CB -0.584 18.457 19.000 0.069 0.000 0.818 67 A HN 0.510 nan 8.150 nan 0.000 0.445 68 I N -0.494 120.100 120.570 0.041 0.000 2.226 68 I HA -0.194 3.973 4.170 -0.004 0.000 0.245 68 I C 2.706 178.810 176.117 -0.021 0.000 1.100 68 I CA 1.072 62.381 61.300 0.015 0.000 1.374 68 I CB -0.633 37.378 38.000 0.018 0.000 1.057 68 I HN 0.413 nan 8.210 nan 0.000 0.413 69 G N 0.646 109.394 108.800 -0.086 0.000 2.440 69 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.218 69 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.218 69 G C 1.462 176.192 174.900 -0.283 0.000 1.154 69 G CA 0.630 45.596 45.100 -0.224 0.000 0.767 69 G HN 0.218 nan 8.290 nan 0.000 0.552 70 F N 1.560 121.467 119.950 -0.070 0.000 2.206 70 F HA 0.193 4.717 4.527 -0.005 0.000 0.298 70 F C 2.984 178.737 175.800 -0.079 0.000 1.090 70 F CA 0.611 58.564 58.000 -0.079 0.000 1.323 70 F CB -0.509 38.446 39.000 -0.075 0.000 1.028 70 F HN 0.233 nan 8.300 nan 0.000 0.492 71 A N 0.215 123.089 122.820 0.090 0.000 1.902 71 A HA -0.146 4.171 4.320 -0.004 0.000 0.217 71 A C 2.219 179.758 177.584 -0.075 0.000 1.181 71 A CA 1.445 53.474 52.037 -0.012 0.000 0.623 71 A CB -1.152 17.830 19.000 -0.030 0.000 0.818 71 A HN 0.383 nan 8.150 nan 0.000 0.443 72 L N -0.789 120.407 121.223 -0.047 0.000 2.201 72 L HA -0.156 4.181 4.340 -0.004 0.000 0.212 72 L C 2.909 179.765 176.870 -0.022 0.000 1.105 72 L CA 0.735 55.559 54.840 -0.027 0.000 0.775 72 L CB -0.409 41.665 42.059 0.026 0.000 0.913 72 L HN 0.446 nan 8.230 nan 0.000 0.440 73 A N -0.681 122.121 122.820 -0.030 0.000 2.067 73 A HA -0.068 4.249 4.320 -0.004 0.000 0.219 73 A C 2.192 179.787 177.584 0.018 0.000 1.158 73 A CA 1.337 53.367 52.037 -0.011 0.000 0.661 73 A CB -0.314 18.683 19.000 -0.006 0.000 0.801 73 A HN 0.233 nan 8.150 nan 0.000 0.452 74 V N -0.585 119.316 119.914 -0.021 0.000 2.521 74 V HA -0.091 4.026 4.120 -0.004 0.000 0.239 74 V C 2.420 178.462 176.094 -0.086 0.000 1.053 74 V CA 1.549 63.831 62.300 -0.030 0.000 1.073 74 V CB -0.113 31.663 31.823 -0.078 0.000 0.746 74 V HN 0.504 nan 8.190 nan 0.000 0.476 75 V N -2.294 117.395 119.914 -0.375 0.000 3.406 75 V HA 0.172 4.289 4.120 -0.004 0.000 0.263 75 V C 1.157 177.110 176.094 -0.235 0.000 1.172 75 V CA 1.157 62.936 62.300 -0.868 0.000 1.140 75 V CB -0.536 30.457 31.823 -1.383 0.000 0.784 75 V HN 0.634 nan 8.190 nan 0.000 0.467 76 H N 1.403 120.413 119.070 -0.100 0.000 2.616 76 H HA 0.450 5.003 4.556 -0.005 0.000 0.229 76 H C -2.289 173.082 175.328 0.071 0.000 1.418 76 H CA -2.356 53.721 56.048 0.048 0.000 1.248 76 H CB 1.116 30.902 29.762 0.039 0.000 1.822 76 H HN 0.236 nan 8.280 nan 0.000 0.522 77 P HA -0.034 nan 4.420 nan 0.000 0.230 77 P C 1.252 178.527 177.300 -0.043 0.000 1.158 77 P CA 0.929 64.094 63.100 0.108 0.000 0.769 77 P CB 0.177 32.070 31.700 0.322 0.000 0.807 78 A N -0.258 122.528 122.820 -0.058 0.000 2.070 78 A HA 0.131 4.448 4.320 -0.004 0.000 0.220 78 A C 2.038 179.480 177.584 -0.236 0.000 1.159 78 A CA 2.045 54.008 52.037 -0.122 0.000 0.656 78 A CB -0.687 18.296 19.000 -0.028 0.000 0.800 78 A HN 0.317 nan 8.150 nan 0.000 0.453 79 A N -1.849 120.721 122.820 -0.416 0.000 1.703 79 A HA 0.530 4.847 4.320 -0.004 0.000 0.211 79 A C 1.437 178.846 177.584 -0.291 0.000 1.773 79 A CA 0.716 52.510 52.037 -0.405 0.000 1.186 79 A CB -0.869 17.766 19.000 -0.608 0.000 1.117 79 A HN 1.041 nan 8.150 nan 0.000 0.501 80 G N 0.927 109.534 108.800 -0.321 0.000 2.484 80 G HA2 0.402 4.359 3.960 -0.004 0.000 0.235 80 G HA3 0.402 4.359 3.960 -0.004 0.000 0.235 80 G C -0.343 174.497 174.900 -0.101 0.000 1.282 80 G CA 0.700 45.724 45.100 -0.128 0.000 0.857 80 G HN 1.240 nan 8.290 nan 0.000 0.571 81 N N -1.170 117.472 118.700 -0.095 0.000 3.043 81 N HA 0.280 5.018 4.740 -0.004 0.000 0.243 81 N C 0.044 175.479 175.510 -0.125 0.000 1.347 81 N CA -0.633 52.364 53.050 -0.088 0.000 0.896 81 N CB 1.023 39.452 38.487 -0.097 0.000 1.501 81 N HN 0.535 nan 8.380 nan 0.000 0.504 82 I N -4.104 116.406 120.570 -0.101 0.000 4.082 82 I HA 0.530 4.698 4.170 -0.004 0.000 0.337 82 I C 0.913 176.912 176.117 -0.196 0.000 1.352 82 I CA -0.255 60.926 61.300 -0.197 0.000 1.097 82 I CB 0.607 38.524 38.000 -0.138 0.000 1.048 82 I HN 0.639 nan 8.210 nan 0.000 0.393 83 G N 1.185 109.944 108.800 -0.069 0.000 3.189 83 G HA2 0.543 4.500 3.960 -0.004 0.000 0.225 83 G HA3 0.543 4.500 3.960 -0.004 0.000 0.225 83 G C 0.470 175.337 174.900 -0.055 0.000 1.159 83 G CA 0.429 45.524 45.100 -0.009 0.000 0.763 83 G HN 0.526 nan 8.290 nan 0.000 0.549 84 G N -1.026 107.714 108.800 -0.100 0.000 3.286 84 G HA2 0.709 4.666 3.960 -0.004 0.000 0.166 84 G HA3 0.709 4.666 3.960 -0.004 0.000 0.166 84 G C -0.117 174.711 174.900 -0.120 0.000 1.155 84 G CA -0.071 44.966 45.100 -0.105 0.000 0.871 84 G HN 0.762 nan 8.290 nan 0.000 0.637 85 G N -2.987 105.728 108.800 -0.141 0.000 2.489 85 G HA2 0.725 4.682 3.960 -0.004 0.000 0.305 85 G HA3 0.725 4.682 3.960 -0.004 0.000 0.305 85 G C -0.470 174.152 174.900 -0.462 0.000 1.311 85 G CA 0.428 45.422 45.100 -0.176 0.000 0.813 85 G HN 1.899 nan 8.290 nan 0.000 0.480 86 G N -1.990 106.106 108.800 -1.173 0.000 2.356 86 G HA2 0.603 4.561 3.960 -0.004 0.000 0.281 86 G HA3 0.603 4.561 3.960 -0.004 0.000 0.281 86 G C -2.105 171.378 174.900 -2.361 0.000 1.246 86 G CA -0.543 43.666 45.100 -1.486 0.000 0.889 86 G HN 0.927 nan 8.290 nan 0.000 0.486 87 F N 0.120 119.481 119.950 -0.983 0.000 2.601 87 F HA 0.813 5.338 4.527 -0.005 0.000 0.309 87 F C 0.331 176.072 175.800 -0.098 0.000 1.089 87 F CA -0.511 57.175 58.000 -0.522 0.000 0.940 87 F CB 2.649 41.492 39.000 -0.262 0.000 1.273 87 F HN 0.806 nan 8.300 nan 0.000 0.450 88 A N 1.751 124.749 122.820 0.296 0.000 2.343 88 A HA 0.809 5.126 4.320 -0.004 0.000 0.308 88 A C -1.585 176.117 177.584 0.196 0.000 1.092 88 A CA -0.732 51.462 52.037 0.263 0.000 0.751 88 A CB 1.215 20.395 19.000 0.299 0.000 1.203 88 A HN 0.542 nan 8.150 nan 0.000 0.452 89 V N 3.898 123.900 119.914 0.146 0.000 2.398 89 V HA 0.490 4.608 4.120 -0.004 0.000 0.286 89 V C -0.340 175.824 176.094 0.116 0.000 1.026 89 V CA -0.131 62.239 62.300 0.116 0.000 0.868 89 V CB 1.170 33.033 31.823 0.068 0.000 0.982 89 V HN 0.740 nan 8.190 nan 0.000 0.443 90 I N 4.090 124.728 120.570 0.114 0.000 2.499 90 I HA 0.401 4.568 4.170 -0.004 0.000 0.288 90 I C -0.892 175.252 176.117 0.045 0.000 1.048 90 I CA -0.668 60.673 61.300 0.069 0.000 1.062 90 I CB 2.035 40.053 38.000 0.029 0.000 1.238 90 I HN 0.697 nan 8.210 nan 0.000 0.426 91 H N 6.525 125.573 119.070 -0.037 0.000 2.504 91 H HA 0.618 5.171 4.556 -0.004 0.000 0.322 91 H C -1.384 173.896 175.328 -0.080 0.000 1.055 91 H CA -0.299 55.720 56.048 -0.048 0.000 1.231 91 H CB 1.049 30.802 29.762 -0.016 0.000 1.417 91 H HN 0.437 nan 8.280 nan 0.000 0.472 92 L N 4.544 125.407 121.223 -0.600 0.000 2.379 92 L HA 0.386 4.724 4.340 -0.004 0.000 0.269 92 L C 1.552 178.127 176.870 -0.493 0.000 1.084 92 L CA -0.296 54.274 54.840 -0.449 0.000 0.802 92 L CB 1.318 43.153 42.059 -0.372 0.000 1.175 92 L HN 0.875 nan 8.230 nan 0.000 0.448 93 A N 2.055 124.741 122.820 -0.223 0.000 1.958 93 A HA -0.247 4.070 4.320 -0.004 0.000 0.221 93 A C 1.740 179.257 177.584 -0.113 0.000 1.178 93 A CA 2.304 54.274 52.037 -0.112 0.000 0.642 93 A CB -0.833 18.139 19.000 -0.046 0.000 0.816 93 A HN 0.969 nan 8.150 nan 0.000 0.453 94 N N -1.195 117.425 118.700 -0.133 0.000 2.521 94 N HA 0.215 4.953 4.740 -0.004 0.000 0.188 94 N C 1.052 176.506 175.510 -0.094 0.000 1.146 94 N CA 1.583 54.580 53.050 -0.087 0.000 0.893 94 N CB -0.367 38.080 38.487 -0.066 0.000 0.975 94 N HN 0.953 nan 8.380 nan 0.000 0.451 95 G N -0.751 107.938 108.800 -0.184 0.000 2.213 95 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.226 95 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.226 95 G C -0.403 174.428 174.900 -0.115 0.000 0.992 95 G CA -0.049 44.990 45.100 -0.100 0.000 0.632 95 G HN 0.472 nan 8.290 nan 0.000 0.511 96 E N 1.123 121.221 120.200 -0.170 0.000 2.373 96 E HA 0.374 4.722 4.350 -0.004 0.000 0.267 96 E C -0.335 176.187 176.600 -0.129 0.000 1.032 96 E CA -0.128 56.204 56.400 -0.114 0.000 0.889 96 E CB 0.428 30.064 29.700 -0.106 0.000 0.984 96 E HN 0.312 nan 8.360 nan 0.000 0.425 97 N N 1.569 120.255 118.700 -0.023 0.000 2.314 97 N HA 0.347 5.085 4.740 -0.004 0.000 0.294 97 N C -0.962 174.570 175.510 0.036 0.000 1.029 97 N CA -0.396 52.670 53.050 0.027 0.000 0.845 97 N CB 2.075 40.619 38.487 0.095 0.000 1.321 97 N HN 0.275 nan 8.380 nan 0.000 0.481 98 V N -1.499 118.448 119.914 0.056 0.000 3.078 98 V HA 1.013 5.130 4.120 -0.004 0.000 0.311 98 V C -0.803 175.428 176.094 0.227 0.000 1.138 98 V CA -1.021 61.373 62.300 0.157 0.000 1.007 98 V CB 1.644 33.579 31.823 0.186 0.000 1.045 98 V HN 0.692 nan 8.190 nan 0.000 0.432 99 A N 3.046 126.039 122.820 0.288 0.000 2.371 99 A HA 0.892 5.210 4.320 -0.004 0.000 0.311 99 A C -1.246 176.487 177.584 0.248 0.000 1.068 99 A CA -0.648 51.527 52.037 0.230 0.000 0.744 99 A CB 1.625 20.695 19.000 0.116 0.000 1.239 99 A HN 1.628 nan 8.150 nan 0.000 0.435 100 L N 2.000 123.291 121.223 0.112 0.000 2.305 100 L HA 0.559 4.896 4.340 -0.004 0.000 0.284 100 L C -0.782 176.128 176.870 0.066 0.000 1.013 100 L CA -0.218 54.510 54.840 -0.187 0.000 0.819 100 L CB 1.485 43.262 42.059 -0.471 0.000 1.227 100 L HN 0.669 nan 8.230 nan 0.000 0.417 101 D N 4.705 125.126 120.400 0.035 0.000 2.396 101 D HA 0.185 4.822 4.640 -0.004 0.000 0.225 101 D C -0.476 175.844 176.300 0.034 0.000 1.121 101 D CA -0.310 53.770 54.000 0.134 0.000 0.853 101 D CB 0.345 41.252 40.800 0.178 0.000 1.043 101 D HN 0.380 nan 8.370 nan 0.000 0.500 102 F N 2.147 121.988 119.950 -0.182 0.000 2.879 102 F HA 0.478 5.003 4.527 -0.005 0.000 0.354 102 F C 0.227 175.914 175.800 -0.188 0.000 1.291 102 F CA -1.358 56.575 58.000 -0.111 0.000 1.238 102 F CB -0.230 38.683 39.000 -0.145 0.000 1.005 102 F HN 0.019 nan 8.300 nan 0.000 0.508 103 R N 1.983 122.271 120.500 -0.354 0.000 2.543 103 R HA 0.215 4.553 4.340 -0.004 0.000 0.277 103 R C -0.114 176.191 176.300 0.010 0.000 1.074 103 R CA -0.064 55.816 56.100 -0.366 0.000 1.076 103 R CB 0.319 30.445 30.300 -0.291 0.000 0.993 103 R HN 0.444 nan 8.270 nan 0.000 0.459 104 E N 2.164 122.345 120.200 -0.032 0.000 2.436 104 E HA 0.051 4.398 4.350 -0.004 0.000 0.262 104 E C -0.458 176.235 176.600 0.154 0.000 1.063 104 E CA 0.632 57.084 56.400 0.088 0.000 0.944 104 E CB 0.452 30.158 29.700 0.010 0.000 0.950 104 E HN 0.367 nan 8.360 nan 0.000 0.444 105 K N 0.912 121.450 120.400 0.230 0.000 2.164 105 K HA 0.565 4.882 4.320 -0.004 0.000 0.258 105 K C -0.656 175.996 176.600 0.087 0.000 0.951 105 K CA -0.941 55.429 56.287 0.139 0.000 0.844 105 K CB 1.809 34.404 32.500 0.159 0.000 1.099 105 K HN 0.575 nan 8.250 nan 0.000 0.435 106 A N 3.860 126.691 122.820 0.019 0.000 2.540 106 A HA 0.168 4.485 4.320 -0.004 0.000 0.239 106 A C -2.137 175.466 177.584 0.032 0.000 1.061 106 A CA -0.764 51.281 52.037 0.014 0.000 0.758 106 A CB -0.626 18.347 19.000 -0.046 0.000 0.991 106 A HN 0.412 nan 8.150 nan 0.000 0.502 107 P HA 0.047 nan 4.420 nan 0.000 0.269 107 P C 0.876 178.196 177.300 0.033 0.000 1.211 107 P CA -0.221 62.911 63.100 0.053 0.000 0.781 107 P CB 0.338 32.066 31.700 0.046 0.000 0.877 108 L N 0.704 121.953 121.223 0.045 0.000 2.187 108 L HA -0.184 4.154 4.340 -0.004 0.000 0.213 108 L C 1.702 178.584 176.870 0.021 0.000 1.100 108 L CA 1.798 56.661 54.840 0.038 0.000 0.765 108 L CB -0.551 41.535 42.059 0.045 0.000 0.904 108 L HN 0.406 nan 8.230 nan 0.000 0.437 109 K N -0.347 120.060 120.400 0.011 0.000 2.372 109 K HA 0.266 4.583 4.320 -0.004 0.000 0.200 109 K C 0.640 177.223 176.600 -0.028 0.000 1.022 109 K CA -0.230 56.054 56.287 -0.005 0.000 1.125 109 K CB 0.454 32.951 32.500 -0.004 0.000 0.855 109 K HN 0.164 nan 8.250 nan 0.000 0.524 110 A N 1.770 124.571 122.820 -0.032 0.000 2.466 110 A HA 0.202 4.520 4.320 -0.004 0.000 0.238 110 A C 0.498 178.042 177.584 -0.067 0.000 1.074 110 A CA 0.242 52.240 52.037 -0.064 0.000 0.774 110 A CB 0.110 19.081 19.000 -0.049 0.000 1.015 110 A HN 0.286 nan 8.150 nan 0.000 0.498 111 T N -1.414 113.082 114.554 -0.097 0.000 2.896 111 T HA 0.437 4.785 4.350 -0.004 0.000 0.297 111 T C 0.745 175.401 174.700 -0.073 0.000 1.108 111 T CA -0.371 61.685 62.100 -0.074 0.000 1.004 111 T CB 1.566 70.393 68.868 -0.070 0.000 1.159 111 T HN 0.675 nan 8.240 nan 0.000 0.499 112 K N 1.026 121.403 120.400 -0.040 0.000 2.044 112 K HA -0.132 4.186 4.320 -0.004 0.000 0.210 112 K C 1.012 177.607 176.600 -0.010 0.000 1.049 112 K CA 2.023 58.300 56.287 -0.016 0.000 0.927 112 K CB -0.314 32.183 32.500 -0.005 0.000 0.713 112 K HN 0.715 nan 8.250 nan 0.000 0.443 113 N N 0.668 119.351 118.700 -0.029 0.000 2.279 113 N HA 0.081 4.818 4.740 -0.004 0.000 0.226 113 N C 1.050 176.520 175.510 -0.067 0.000 1.126 113 N CA -0.223 52.816 53.050 -0.017 0.000 0.846 113 N CB 0.301 38.783 38.487 -0.008 0.000 1.050 113 N HN 0.327 nan 8.380 nan 0.000 0.502 114 M N -1.330 118.162 119.600 -0.180 0.000 2.358 114 M HA -0.002 4.475 4.480 -0.004 0.000 0.264 114 M C 0.099 176.131 176.300 -0.446 0.000 1.064 114 M CA 1.622 56.702 55.300 -0.366 0.000 1.093 114 M CB -0.398 31.865 32.600 -0.562 0.000 1.401 114 M HN -0.025 nan 8.290 nan 0.000 0.440 115 F N 1.630 121.584 119.950 0.007 0.000 2.641 115 F HA 0.497 5.022 4.527 -0.004 0.000 0.302 115 F C 0.171 175.977 175.800 0.009 0.000 1.098 115 F CA -0.405 57.601 58.000 0.010 0.000 1.318 115 F CB -0.066 38.939 39.000 0.008 0.000 1.035 115 F HN 0.017 nan 8.300 nan 0.000 0.551 116 L N -0.022 121.266 121.223 0.108 0.000 2.330 116 L HA 0.435 4.773 4.340 -0.004 0.000 0.271 116 L C -0.150 176.747 176.870 0.044 0.000 1.013 116 L CA -1.305 53.580 54.840 0.075 0.000 0.816 116 L CB 1.290 43.382 42.059 0.054 0.000 1.287 116 L HN -0.024 nan 8.230 nan 0.000 0.435 117 D N 0.118 120.542 120.400 0.041 0.000 2.478 117 D HA 0.091 4.728 4.640 -0.004 0.000 0.274 117 D C 0.765 177.076 176.300 0.018 0.000 1.234 117 D CA -0.612 53.405 54.000 0.028 0.000 1.069 117 D CB 0.524 41.342 40.800 0.029 0.000 1.113 117 D HN 0.561 nan 8.370 nan 0.000 0.571 118 K N -1.097 119.312 120.400 0.014 0.000 2.209 118 K HA -0.201 4.116 4.320 -0.004 0.000 0.204 118 K C 1.575 178.182 176.600 0.011 0.000 1.048 118 K CA 1.242 57.535 56.287 0.010 0.000 0.940 118 K CB -0.361 32.144 32.500 0.008 0.000 0.729 118 K HN 0.391 nan 8.250 nan 0.000 0.451 119 Q N 0.142 119.950 119.800 0.013 0.000 2.425 119 Q HA 0.087 4.424 4.340 -0.004 0.000 0.204 119 Q C 0.507 176.515 176.000 0.014 0.000 0.933 119 Q CA 0.406 56.217 55.803 0.013 0.000 0.939 119 Q CB 0.636 29.381 28.738 0.013 0.000 1.044 119 Q HN 0.675 nan 8.270 nan 0.000 0.513 120 G N 1.424 110.234 108.800 0.018 0.000 2.132 120 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.234 120 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.234 120 G C -0.304 174.611 174.900 0.026 0.000 0.989 120 G CA -0.281 44.831 45.100 0.020 0.000 0.676 120 G HN 0.206 nan 8.290 nan 0.000 0.522 121 N N -0.169 118.548 118.700 0.028 0.000 2.456 121 N HA 0.488 5.225 4.740 -0.004 0.000 0.296 121 N C 0.544 176.080 175.510 0.043 0.000 1.102 121 N CA -0.452 52.616 53.050 0.030 0.000 0.924 121 N CB 1.980 40.480 38.487 0.023 0.000 1.186 121 N HN 0.045 nan 8.380 nan 0.000 0.492 122 V N 1.666 121.606 119.914 0.044 0.000 2.557 122 V HA -0.039 4.078 4.120 -0.004 0.000 0.301 122 V C 0.495 176.623 176.094 0.056 0.000 1.026 122 V CA -0.128 62.206 62.300 0.058 0.000 1.137 122 V CB 0.431 32.275 31.823 0.035 0.000 0.917 122 V HN 0.283 nan 8.190 nan 0.000 0.484 123 V N 8.774 128.738 119.914 0.084 0.000 2.415 123 V HA 0.159 4.277 4.120 -0.004 0.000 0.267 123 V C -1.888 174.243 176.094 0.061 0.000 1.042 123 V CA -1.448 60.898 62.300 0.077 0.000 1.000 123 V CB 0.718 32.604 31.823 0.106 0.000 1.015 123 V HN 0.813 nan 8.190 nan 0.000 0.478 124 P HA 0.074 nan 4.420 nan 0.000 0.262 124 P C 0.522 177.837 177.300 0.025 0.000 1.182 124 P CA 0.153 63.265 63.100 0.021 0.000 0.761 124 P CB 0.216 31.926 31.700 0.017 0.000 0.795 125 K N 0.271 120.671 120.400 0.001 0.000 3.547 125 K HA -0.207 4.110 4.320 -0.004 0.000 0.309 125 K C 0.965 177.572 176.600 0.012 0.000 1.324 125 K CA 0.630 56.916 56.287 -0.001 0.000 0.988 125 K CB -2.006 30.506 32.500 0.021 0.000 1.261 125 K HN 0.303 nan 8.250 nan 0.000 0.444 126 L N 1.929 123.177 121.223 0.041 0.000 2.093 126 L HA -0.054 4.284 4.340 -0.004 0.000 0.208 126 L C 2.232 179.101 176.870 -0.002 0.000 1.085 126 L CA 2.573 57.492 54.840 0.132 0.000 0.755 126 L CB -0.397 41.834 42.059 0.286 0.000 0.904 126 L HN 0.387 nan 8.230 nan 0.000 0.435 127 S N -2.653 112.812 115.700 -0.391 0.000 2.603 127 S HA 0.039 4.506 4.470 -0.004 0.000 0.220 127 S C 1.397 175.781 174.600 -0.360 0.000 0.967 127 S CA 0.518 58.213 58.200 -0.841 0.000 0.920 127 S CB -0.152 62.384 63.200 -1.107 0.000 0.773 127 S HN 0.626 nan 8.310 nan 0.000 0.529 128 E N 0.387 120.479 120.200 -0.180 0.000 2.354 128 E HA 0.181 4.529 4.350 -0.004 0.000 0.203 128 E C -0.734 175.831 176.600 -0.058 0.000 0.841 128 E CA 0.058 56.390 56.400 -0.114 0.000 1.046 128 E CB 0.278 29.925 29.700 -0.089 0.000 1.040 128 E HN 0.370 nan 8.360 nan 0.000 0.504 129 D N 0.220 120.622 120.400 0.004 0.000 2.278 129 D HA 0.493 5.130 4.640 -0.004 0.000 0.245 129 D C 0.269 176.636 176.300 0.112 0.000 1.052 129 D CA 0.494 54.544 54.000 0.083 0.000 0.834 129 D CB 1.700 42.601 40.800 0.168 0.000 1.194 129 D HN 0.261 nan 8.370 nan 0.000 0.481 130 G N 0.774 109.528 108.800 -0.076 0.000 2.582 130 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.222 130 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.222 130 G C 0.051 174.859 174.900 -0.154 0.000 1.311 130 G CA -0.573 44.395 45.100 -0.220 0.000 0.915 130 G HN 0.396 nan 8.290 nan 0.000 0.528 131 Y N -0.519 119.727 120.300 -0.089 0.000 2.395 131 Y HA 0.228 4.775 4.550 -0.005 0.000 0.293 131 Y C 2.815 178.731 175.900 0.027 0.000 1.123 131 Y CA 1.340 59.412 58.100 -0.046 0.000 1.227 131 Y CB -0.093 38.351 38.460 -0.026 0.000 1.012 131 Y HN 0.374 nan 8.280 nan 0.000 0.552 132 L N -0.350 121.009 121.223 0.226 0.000 2.478 132 L HA 0.096 4.434 4.340 -0.004 0.000 0.223 132 L C 2.141 179.195 176.870 0.307 0.000 1.140 132 L CA 1.017 55.993 54.840 0.226 0.000 0.842 132 L CB -0.580 41.615 42.059 0.227 0.000 0.953 132 L HN 0.115 nan 8.230 nan 0.000 0.452 133 A N -0.667 122.270 122.820 0.195 0.000 2.167 133 A HA 0.392 4.709 4.320 -0.004 0.000 0.214 133 A C 1.321 178.945 177.584 0.067 0.000 1.151 133 A CA 0.588 52.685 52.037 0.100 0.000 0.735 133 A CB -0.737 18.245 19.000 -0.030 0.000 0.802 133 A HN 0.360 nan 8.150 nan 0.000 0.467 134 A N 0.054 122.914 122.820 0.067 0.000 2.331 134 A HA 0.582 4.900 4.320 -0.004 0.000 0.283 134 A C 0.728 178.352 177.584 0.067 0.000 1.142 134 A CA 0.123 52.178 52.037 0.031 0.000 0.812 134 A CB 0.155 19.153 19.000 -0.002 0.000 1.074 134 A HN 0.648 nan 8.150 nan 0.000 0.497 135 G N 0.093 108.921 108.800 0.047 0.000 2.528 135 G HA2 0.476 4.433 3.960 -0.004 0.000 0.289 135 G HA3 0.476 4.433 3.960 -0.004 0.000 0.289 135 G C -0.265 174.679 174.900 0.073 0.000 1.192 135 G CA -0.535 44.604 45.100 0.065 0.000 0.921 135 G HN 0.799 nan 8.290 nan 0.000 0.512 136 V N 2.464 122.449 119.914 0.119 0.000 2.450 136 V HA 0.096 4.214 4.120 -0.004 0.000 0.281 136 V C -1.723 174.405 176.094 0.058 0.000 1.019 136 V CA -0.790 61.604 62.300 0.156 0.000 1.062 136 V CB 0.811 32.804 31.823 0.284 0.000 0.979 136 V HN 0.490 nan 8.190 nan 0.000 0.477 137 P HA 0.135 nan 4.420 nan 0.000 0.268 137 P C 0.821 177.871 177.300 -0.417 0.000 1.204 137 P CA 0.341 63.378 63.100 -0.105 0.000 0.768 137 P CB 0.815 32.518 31.700 0.005 0.000 0.842 138 G N 1.441 109.965 108.800 -0.459 0.000 2.939 138 G HA2 -0.055 3.902 3.960 -0.004 0.000 0.216 138 G HA3 -0.055 3.902 3.960 -0.004 0.000 0.216 138 G C 1.195 176.009 174.900 -0.143 0.000 1.125 138 G CA 0.184 44.931 45.100 -0.587 0.000 0.766 138 G HN 0.347 nan 8.290 nan 0.000 0.541 139 T N 1.396 115.873 114.554 -0.129 0.000 2.635 139 T HA -0.170 4.177 4.350 -0.004 0.000 0.267 139 T C 2.563 176.993 174.700 -0.449 0.000 1.040 139 T CA 1.655 63.622 62.100 -0.223 0.000 1.156 139 T CB -0.254 68.471 68.868 -0.238 0.000 0.863 139 T HN 0.042 nan 8.240 nan 0.000 0.430 140 V N 1.605 121.269 119.914 -0.417 0.000 2.343 140 V HA -0.165 3.952 4.120 -0.004 0.000 0.247 140 V C 2.864 178.926 176.094 -0.054 0.000 1.051 140 V CA 1.663 63.808 62.300 -0.258 0.000 1.036 140 V CB -1.226 30.348 31.823 -0.415 0.000 0.654 140 V HN 0.544 nan 8.190 nan 0.000 0.451 141 A N 0.523 123.368 122.820 0.042 0.000 1.902 141 A HA -0.104 4.213 4.320 -0.004 0.000 0.217 141 A C 2.411 179.915 177.584 -0.133 0.000 1.181 141 A CA 2.010 54.036 52.037 -0.019 0.000 0.623 141 A CB -1.191 17.781 19.000 -0.047 0.000 0.818 141 A HN 0.528 nan 8.150 nan 0.000 0.443 142 G N -0.824 107.771 108.800 -0.341 0.000 2.421 142 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.216 142 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.216 142 G C 1.528 176.056 174.900 -0.620 0.000 1.171 142 G CA 1.254 45.931 45.100 -0.706 0.000 0.775 142 G HN 0.318 nan 8.290 nan 0.000 0.543 143 M N 0.608 119.837 119.600 -0.619 0.000 2.073 143 M HA -0.084 4.393 4.480 -0.004 0.000 0.258 143 M C 2.263 178.509 176.300 -0.090 0.000 1.070 143 M CA 1.503 56.587 55.300 -0.361 0.000 1.103 143 M CB -1.278 31.061 32.600 -0.436 0.000 1.321 143 M HN 0.453 nan 8.290 nan 0.000 0.405 144 E N -0.135 120.052 120.200 -0.021 0.000 2.072 144 E HA -0.123 4.225 4.350 -0.004 0.000 0.191 144 E C 2.002 178.637 176.600 0.060 0.000 0.985 144 E CA 1.195 57.629 56.400 0.055 0.000 0.801 144 E CB 0.091 29.838 29.700 0.078 0.000 0.750 144 E HN 0.440 nan 8.360 nan 0.000 0.452 145 A N 1.785 124.628 122.820 0.038 0.000 1.877 145 A HA -0.230 4.087 4.320 -0.004 0.000 0.216 145 A C 2.304 180.077 177.584 0.314 0.000 1.186 145 A CA 2.173 54.300 52.037 0.150 0.000 0.620 145 A CB -0.780 18.255 19.000 0.058 0.000 0.822 145 A HN 0.551 nan 8.150 nan 0.000 0.443 146 M N -1.567 118.178 119.600 0.242 0.000 2.254 146 M HA 0.019 4.496 4.480 -0.004 0.000 0.265 146 M C 1.984 178.443 176.300 0.264 0.000 1.066 146 M CA 1.847 57.402 55.300 0.425 0.000 1.123 146 M CB -0.486 32.319 32.600 0.341 0.000 1.388 146 M HN 0.219 nan 8.290 nan 0.000 0.425 147 L N 1.252 122.565 121.223 0.149 0.000 2.017 147 L HA -0.115 4.223 4.340 -0.004 0.000 0.208 147 L C 2.362 179.276 176.870 0.074 0.000 1.073 147 L CA 1.963 56.869 54.840 0.109 0.000 0.745 147 L CB -0.620 41.492 42.059 0.088 0.000 0.894 147 L HN 0.302 nan 8.230 nan 0.000 0.432 148 K N -0.762 119.675 120.400 0.061 0.000 2.097 148 K HA -0.195 4.122 4.320 -0.004 0.000 0.205 148 K C 2.190 178.747 176.600 -0.071 0.000 1.050 148 K CA 1.393 57.687 56.287 0.011 0.000 0.938 148 K CB -0.060 32.454 32.500 0.023 0.000 0.718 148 K HN 0.290 nan 8.250 nan 0.000 0.442 149 K N -0.441 119.876 120.400 -0.138 0.000 2.098 149 K HA -0.073 4.245 4.320 -0.004 0.000 0.203 149 K C 0.842 177.076 176.600 -0.609 0.000 1.051 149 K CA 1.140 57.119 56.287 -0.513 0.000 0.957 149 K CB 0.277 32.244 32.500 -0.888 0.000 0.738 149 K HN 0.068 nan 8.250 nan 0.000 0.447 150 Y N -1.207 119.096 120.300 0.005 0.000 2.499 150 Y HA 0.328 4.875 4.550 -0.005 0.000 0.253 150 Y C 0.849 176.762 175.900 0.021 0.000 1.105 150 Y CA -0.407 57.692 58.100 -0.002 0.000 1.240 150 Y CB 0.612 39.081 38.460 0.015 0.000 1.289 150 Y HN -0.013 nan 8.280 nan 0.000 0.534 151 G N 0.010 108.897 108.800 0.145 0.000 2.563 151 G HA2 0.390 4.347 3.960 -0.004 0.000 0.283 151 G HA3 0.390 4.347 3.960 -0.004 0.000 0.283 151 G C 0.873 175.812 174.900 0.065 0.000 1.309 151 G CA 0.407 45.569 45.100 0.103 0.000 1.022 151 G HN 0.188 nan 8.290 nan 0.000 0.501 152 T N -3.591 110.994 114.554 0.052 0.000 2.992 152 T HA 0.310 4.657 4.350 -0.004 0.000 0.255 152 T C 0.692 175.408 174.700 0.027 0.000 0.938 152 T CA 0.046 62.167 62.100 0.035 0.000 0.895 152 T CB 0.237 69.124 68.868 0.033 0.000 1.221 152 T HN 0.366 nan 8.240 nan 0.000 0.512 153 K N 1.236 121.654 120.400 0.031 0.000 2.168 153 K HA 0.593 4.910 4.320 -0.004 0.000 0.239 153 K C -0.603 176.010 176.600 0.022 0.000 0.999 153 K CA -0.880 55.421 56.287 0.024 0.000 0.900 153 K CB 1.389 33.904 32.500 0.025 0.000 1.111 153 K HN 0.085 nan 8.250 nan 0.000 0.452 154 K N 1.364 121.771 120.400 0.012 0.000 2.174 154 K HA 0.070 4.387 4.320 -0.004 0.000 0.275 154 K C 0.937 177.537 176.600 0.001 0.000 1.015 154 K CA -0.344 55.947 56.287 0.006 0.000 0.933 154 K CB 0.886 33.385 32.500 -0.003 0.000 1.025 154 K HN 0.356 nan 8.250 nan 0.000 0.463 155 L N 2.492 123.714 121.223 -0.001 0.000 2.042 155 L HA -0.222 4.115 4.340 -0.004 0.000 0.210 155 L C 2.315 179.141 176.870 -0.073 0.000 1.076 155 L CA 1.916 56.743 54.840 -0.021 0.000 0.749 155 L CB -0.698 41.351 42.059 -0.016 0.000 0.893 155 L HN 0.809 nan 8.230 nan 0.000 0.432 156 S N -1.210 114.453 115.700 -0.062 0.000 2.387 156 S HA -0.296 4.171 4.470 -0.004 0.000 0.230 156 S C 1.956 176.515 174.600 -0.069 0.000 1.035 156 S CA 1.904 60.060 58.200 -0.074 0.000 1.014 156 S CB -0.190 62.981 63.200 -0.048 0.000 0.836 156 S HN 0.681 nan 8.310 nan 0.000 0.466 157 Q N 0.452 120.226 119.800 -0.044 0.000 2.163 157 Q HA 0.284 4.622 4.340 -0.004 0.000 0.198 157 Q C 2.146 178.128 176.000 -0.031 0.000 0.954 157 Q CA 0.926 56.710 55.803 -0.032 0.000 0.851 157 Q CB -0.286 28.442 28.738 -0.015 0.000 0.928 157 Q HN 0.507 nan 8.270 nan 0.000 0.459 158 L N -0.233 120.977 121.223 -0.022 0.000 2.275 158 L HA -0.042 4.295 4.340 -0.004 0.000 0.215 158 L C 1.992 178.850 176.870 -0.019 0.000 1.119 158 L CA 0.734 55.576 54.840 0.003 0.000 0.790 158 L CB -0.144 41.942 42.059 0.045 0.000 0.919 158 L HN 0.242 nan 8.230 nan 0.000 0.443 159 I N -0.765 119.737 120.570 -0.114 0.000 3.226 159 I HA -0.141 4.026 4.170 -0.004 0.000 0.277 159 I C 1.655 177.687 176.117 -0.140 0.000 1.243 159 I CA 0.417 61.583 61.300 -0.224 0.000 1.459 159 I CB 0.013 37.707 38.000 -0.510 0.000 1.093 159 I HN 0.180 nan 8.210 nan 0.000 0.453 160 D N 1.718 122.063 120.400 -0.093 0.000 2.116 160 D HA -0.167 4.470 4.640 -0.004 0.000 0.193 160 D C -0.549 175.723 176.300 -0.048 0.000 0.998 160 D CA 1.577 55.537 54.000 -0.066 0.000 0.836 160 D CB -1.610 39.163 40.800 -0.046 0.000 0.951 160 D HN 0.305 nan 8.370 nan 0.000 0.449 161 P HA -0.078 nan 4.420 nan 0.000 0.215 161 P C 1.224 178.507 177.300 -0.029 0.000 1.153 161 P CA 1.880 64.967 63.100 -0.022 0.000 0.853 161 P CB -0.056 31.638 31.700 -0.009 0.000 0.788 162 A N -0.670 122.133 122.820 -0.027 0.000 1.902 162 A HA -0.177 4.140 4.320 -0.004 0.000 0.217 162 A C 2.217 179.773 177.584 -0.046 0.000 1.181 162 A CA 1.415 53.436 52.037 -0.027 0.000 0.623 162 A CB -1.633 17.382 19.000 0.025 0.000 0.818 162 A HN 0.102 nan 8.150 nan 0.000 0.443 163 I N -0.493 120.038 120.570 -0.064 0.000 2.163 163 I HA -0.299 3.869 4.170 -0.004 0.000 0.243 163 I C 2.562 178.649 176.117 -0.050 0.000 1.085 163 I CA 1.960 63.220 61.300 -0.067 0.000 1.347 163 I CB -0.246 37.706 38.000 -0.080 0.000 1.044 163 I HN 0.386 nan 8.210 nan 0.000 0.408 164 K N 1.240 121.617 120.400 -0.039 0.000 2.063 164 K HA -0.183 4.134 4.320 -0.004 0.000 0.208 164 K C 2.152 178.744 176.600 -0.013 0.000 1.048 164 K CA 1.439 57.712 56.287 -0.024 0.000 0.928 164 K CB -0.075 32.416 32.500 -0.016 0.000 0.713 164 K HN 0.258 nan 8.250 nan 0.000 0.442 165 L N 0.180 121.396 121.223 -0.013 0.000 2.141 165 L HA -0.112 4.225 4.340 -0.004 0.000 0.209 165 L C 2.542 179.428 176.870 0.026 0.000 1.094 165 L CA 1.030 55.883 54.840 0.021 0.000 0.763 165 L CB -0.388 41.654 42.059 -0.029 0.000 0.908 165 L HN 0.274 nan 8.230 nan 0.000 0.437 166 A N -0.147 122.654 122.820 -0.032 0.000 1.873 166 A HA -0.231 4.086 4.320 -0.004 0.000 0.215 166 A C 2.209 179.731 177.584 -0.103 0.000 1.186 166 A CA 1.831 53.817 52.037 -0.086 0.000 0.616 166 A CB -0.381 18.561 19.000 -0.097 0.000 0.823 166 A HN 0.354 nan 8.150 nan 0.000 0.442 167 E N 0.208 120.367 120.200 -0.069 0.000 2.072 167 E HA -0.092 4.255 4.350 -0.004 0.000 0.190 167 E C 1.504 178.076 176.600 -0.048 0.000 0.982 167 E CA 1.745 58.108 56.400 -0.061 0.000 0.803 167 E CB -0.217 29.456 29.700 -0.045 0.000 0.755 167 E HN 0.744 nan 8.360 nan 0.000 0.453 168 N N -0.878 117.806 118.700 -0.027 0.000 2.322 168 N HA 0.267 5.004 4.740 -0.004 0.000 0.181 168 N C -0.100 175.410 175.510 -0.000 0.000 1.088 168 N CA 0.285 53.330 53.050 -0.009 0.000 0.885 168 N CB 1.291 39.781 38.487 0.004 0.000 1.013 168 N HN 0.235 nan 8.380 nan 0.000 0.472 169 G N 0.501 109.303 108.800 0.003 0.000 2.663 169 G HA2 -0.110 3.847 3.960 -0.004 0.000 0.686 169 G HA3 -0.110 3.847 3.960 -0.004 0.000 0.686 169 G C -1.383 173.597 174.900 0.134 0.000 1.288 169 G CA -0.471 44.628 45.100 -0.001 0.000 0.836 169 G HN 0.293 nan 8.290 nan 0.000 0.584 170 Y N -2.639 117.681 120.300 0.034 0.000 2.638 170 Y HA 0.846 5.394 4.550 -0.004 0.000 0.335 170 Y C 0.047 176.020 175.900 0.122 0.000 1.155 170 Y CA -1.074 57.068 58.100 0.070 0.000 1.046 170 Y CB 0.894 39.386 38.460 0.053 0.000 1.303 170 Y HN 1.914 nan 8.280 nan 0.000 0.460 171 A N 3.279 126.225 122.820 0.209 0.000 2.362 171 A HA 0.509 4.827 4.320 -0.004 0.000 0.276 171 A C -0.215 177.476 177.584 0.178 0.000 1.153 171 A CA -0.556 51.558 52.037 0.127 0.000 0.813 171 A CB -0.263 18.822 19.000 0.141 0.000 1.081 171 A HN 0.589 nan 8.150 nan 0.000 0.507 172 I N 3.037 123.638 120.570 0.051 0.000 2.683 172 I HA -0.001 4.167 4.170 -0.004 0.000 0.286 172 I C 1.361 177.555 176.117 0.129 0.000 1.175 172 I CA 0.736 62.088 61.300 0.086 0.000 1.429 172 I CB 0.102 38.113 38.000 0.018 0.000 1.371 172 I HN 0.828 nan 8.210 nan 0.000 0.569 173 S N 5.535 121.326 115.700 0.152 0.000 2.655 173 S HA 0.145 4.612 4.470 -0.004 0.000 0.265 173 S C 0.896 175.536 174.600 0.068 0.000 1.240 173 S CA -0.442 57.812 58.200 0.090 0.000 0.986 173 S CB 1.589 64.818 63.200 0.048 0.000 0.985 173 S HN 0.683 nan 8.310 nan 0.000 0.562 174 Q N 0.200 120.026 119.800 0.043 0.000 2.061 174 Q HA -0.213 4.125 4.340 -0.004 0.000 0.204 174 Q C 2.251 178.276 176.000 0.042 0.000 0.984 174 Q CA 1.639 57.465 55.803 0.039 0.000 0.846 174 Q CB -0.189 28.564 28.738 0.024 0.000 0.902 174 Q HN 0.743 nan 8.270 nan 0.000 0.421 175 R N 0.495 121.014 120.500 0.032 0.000 2.081 175 R HA -0.120 4.217 4.340 -0.004 0.000 0.235 175 R C 2.080 178.417 176.300 0.063 0.000 1.131 175 R CA 1.998 58.120 56.100 0.037 0.000 0.960 175 R CB -0.316 29.995 30.300 0.018 0.000 0.856 175 R HN 0.403 nan 8.270 nan 0.000 0.436 176 Q N -0.702 119.147 119.800 0.081 0.000 2.084 176 Q HA -0.094 4.244 4.340 -0.004 0.000 0.202 176 Q C 2.065 178.125 176.000 0.099 0.000 0.978 176 Q CA 1.720 57.590 55.803 0.111 0.000 0.844 176 Q CB -0.238 28.588 28.738 0.146 0.000 0.898 176 Q HN 0.463 nan 8.270 nan 0.000 0.426 177 A N 1.327 124.202 122.820 0.091 0.000 1.940 177 A HA -0.264 4.053 4.320 -0.004 0.000 0.219 177 A C 1.808 179.449 177.584 0.095 0.000 1.176 177 A CA 1.730 53.827 52.037 0.100 0.000 0.631 177 A CB -0.417 18.636 19.000 0.089 0.000 0.814 177 A HN 0.378 nan 8.150 nan 0.000 0.446 178 E N -0.725 119.519 120.200 0.074 0.000 2.047 178 E HA -0.139 4.208 4.350 -0.004 0.000 0.191 178 E C 2.300 178.936 176.600 0.060 0.000 0.987 178 E CA 1.676 58.112 56.400 0.060 0.000 0.799 178 E CB -0.398 29.328 29.700 0.043 0.000 0.752 178 E HN 0.846 nan 8.360 nan 0.000 0.449 179 T N -0.062 114.530 114.554 0.064 0.000 2.821 179 T HA -0.072 4.276 4.350 -0.004 0.000 0.267 179 T C 2.059 176.794 174.700 0.058 0.000 1.046 179 T CA 0.572 62.702 62.100 0.048 0.000 1.139 179 T CB -0.375 68.527 68.868 0.057 0.000 0.871 179 T HN 0.017 nan 8.240 nan 0.000 0.454 180 L N 0.785 122.081 121.223 0.121 0.000 2.017 180 L HA -0.051 4.287 4.340 -0.004 0.000 0.208 180 L C 3.050 180.053 176.870 0.222 0.000 1.073 180 L CA 1.798 56.773 54.840 0.225 0.000 0.745 180 L CB -0.531 41.682 42.059 0.256 0.000 0.894 180 L HN 0.288 nan 8.230 nan 0.000 0.432 181 K N 0.497 120.998 120.400 0.168 0.000 2.063 181 K HA -0.226 4.092 4.320 -0.004 0.000 0.208 181 K C 1.893 178.542 176.600 0.081 0.000 1.048 181 K CA 1.685 58.058 56.287 0.143 0.000 0.928 181 K CB 0.001 32.562 32.500 0.101 0.000 0.713 181 K HN 0.334 nan 8.250 nan 0.000 0.442 182 E N -0.397 119.823 120.200 0.032 0.000 2.204 182 E HA -0.156 4.191 4.350 -0.004 0.000 0.195 182 E C 1.543 178.094 176.600 -0.081 0.000 0.990 182 E CA 0.989 57.379 56.400 -0.017 0.000 0.821 182 E CB -0.009 29.677 29.700 -0.024 0.000 0.750 182 E HN 0.417 nan 8.360 nan 0.000 0.477 183 A N 0.986 123.711 122.820 -0.159 0.000 2.251 183 A HA 0.021 4.338 4.320 -0.004 0.000 0.209 183 A C 1.835 179.168 177.584 -0.419 0.000 1.187 183 A CA 0.075 51.847 52.037 -0.442 0.000 0.823 183 A CB -0.226 18.252 19.000 -0.869 0.000 0.846 183 A HN 0.062 nan 8.150 nan 0.000 0.486 184 R N 0.542 121.036 120.500 -0.009 0.000 2.112 184 R HA -0.203 4.135 4.340 -0.004 0.000 0.242 184 R C 1.461 177.914 176.300 0.256 0.000 1.137 184 R CA 2.073 58.367 56.100 0.325 0.000 0.944 184 R CB -0.172 30.303 30.300 0.292 0.000 0.857 184 R HN 0.425 nan 8.270 nan 0.000 0.435 185 E N 0.318 120.567 120.200 0.081 0.000 2.204 185 E HA -0.168 4.179 4.350 -0.004 0.000 0.194 185 E C 2.103 178.714 176.600 0.018 0.000 0.989 185 E CA 1.081 57.511 56.400 0.050 0.000 0.824 185 E CB -0.158 29.547 29.700 0.007 0.000 0.756 185 E HN 0.480 nan 8.360 nan 0.000 0.477 186 R N -0.237 120.231 120.500 -0.053 0.000 2.062 186 R HA -0.017 4.320 4.340 -0.004 0.000 0.229 186 R C 2.350 178.699 176.300 0.081 0.000 1.128 186 R CA 0.970 57.039 56.100 -0.050 0.000 0.960 186 R CB -0.363 29.839 30.300 -0.164 0.000 0.855 186 R HN 0.107 nan 8.270 nan 0.000 0.432 187 F N 1.362 121.366 119.950 0.090 0.000 2.126 187 F HA -0.151 4.373 4.527 -0.005 0.000 0.299 187 F C 2.138 178.000 175.800 0.103 0.000 1.096 187 F CA 0.982 59.020 58.000 0.065 0.000 1.255 187 F CB -0.742 38.133 39.000 -0.208 0.000 0.997 187 F HN -0.041 nan 8.300 nan 0.000 0.479 188 L N -0.364 121.069 121.223 0.350 0.000 2.450 188 L HA -0.195 4.142 4.340 -0.004 0.000 0.224 188 L C 2.075 178.941 176.870 -0.006 0.000 1.149 188 L CA 1.064 56.037 54.840 0.221 0.000 0.816 188 L CB -0.518 41.651 42.059 0.183 0.000 0.932 188 L HN 0.116 nan 8.230 nan 0.000 0.449 189 K N -0.858 119.419 120.400 -0.205 0.000 2.366 189 K HA -0.032 4.285 4.320 -0.004 0.000 0.198 189 K C -0.604 175.569 176.600 -0.711 0.000 1.044 189 K CA 0.618 56.558 56.287 -0.578 0.000 0.973 189 K CB 0.197 32.096 32.500 -1.001 0.000 0.767 189 K HN 0.131 nan 8.250 nan 0.000 0.475 190 Y N -0.180 120.207 120.300 0.145 0.000 2.326 190 Y HA 0.074 4.623 4.550 -0.002 0.000 0.329 190 Y C 1.237 177.203 175.900 0.110 0.000 0.973 190 Y CA -1.229 56.967 58.100 0.161 0.000 1.162 190 Y CB 1.656 40.236 38.460 0.199 0.000 1.147 190 Y HN -0.071 nan 8.280 nan 0.000 0.456 191 S N 0.371 116.194 115.700 0.204 0.000 2.387 191 S HA -0.253 4.214 4.470 -0.004 0.000 0.230 191 S C 1.986 176.617 174.600 0.052 0.000 1.035 191 S CA 1.738 59.998 58.200 0.100 0.000 1.014 191 S CB -0.662 62.587 63.200 0.081 0.000 0.836 191 S HN 0.741 nan 8.310 nan 0.000 0.466 192 S N 2.065 117.835 115.700 0.117 0.000 2.356 192 S HA -0.094 4.373 4.470 -0.004 0.000 0.223 192 S C 2.044 176.621 174.600 -0.039 0.000 1.032 192 S CA 1.393 59.598 58.200 0.008 0.000 1.005 192 S CB -1.170 62.150 63.200 0.200 0.000 0.867 192 S HN 0.535 nan 8.310 nan 0.000 0.449 193 S N 1.805 117.604 115.700 0.165 0.000 2.406 193 S HA 0.075 4.542 4.470 -0.004 0.000 0.228 193 S C 1.835 176.382 174.600 -0.089 0.000 1.020 193 S CA 0.819 59.126 58.200 0.178 0.000 0.965 193 S CB -0.256 63.114 63.200 0.283 0.000 0.798 193 S HN 0.540 nan 8.310 nan 0.000 0.488 194 K N 1.389 121.752 120.400 -0.062 0.000 2.063 194 K HA -0.134 4.183 4.320 -0.004 0.000 0.208 194 K C 2.201 178.776 176.600 -0.041 0.000 1.048 194 K CA 1.246 57.476 56.287 -0.096 0.000 0.928 194 K CB -0.122 32.251 32.500 -0.212 0.000 0.713 194 K HN 0.245 nan 8.250 nan 0.000 0.442 195 K N -0.028 120.297 120.400 -0.125 0.000 2.057 195 K HA -0.162 4.155 4.320 -0.004 0.000 0.206 195 K C 1.696 178.202 176.600 -0.156 0.000 1.050 195 K CA 1.425 57.611 56.287 -0.168 0.000 0.935 195 K CB -0.005 32.245 32.500 -0.417 0.000 0.715 195 K HN 0.071 nan 8.250 nan 0.000 0.439 196 Y N -1.150 119.062 120.300 -0.147 0.000 2.347 196 Y HA 0.080 4.628 4.550 -0.004 0.000 0.294 196 Y C 1.247 176.794 175.900 -0.588 0.000 1.117 196 Y CA 0.517 58.369 58.100 -0.414 0.000 1.184 196 Y CB 0.135 38.201 38.460 -0.657 0.000 1.047 196 Y HN -0.012 nan 8.280 nan 0.000 0.546 197 F N -2.234 117.634 119.950 -0.137 0.000 2.682 197 F HA 0.283 4.807 4.527 -0.005 0.000 0.308 197 F C -0.468 175.161 175.800 -0.285 0.000 1.093 197 F CA -0.584 57.157 58.000 -0.433 0.000 1.244 197 F CB 0.095 38.353 39.000 -1.236 0.000 1.052 197 F HN -0.281 nan 8.300 nan 0.000 0.573 198 F N 0.471 120.543 119.950 0.202 0.000 2.538 198 F HA 0.474 5.000 4.527 -0.000 0.000 0.325 198 F C 0.610 176.415 175.800 0.008 0.000 1.066 198 F CA -2.023 56.057 58.000 0.135 0.000 0.946 198 F CB 0.987 40.062 39.000 0.125 0.000 1.199 198 F HN -0.340 nan 8.300 nan 0.000 0.473 199 K N 0.478 120.781 120.400 -0.161 0.000 2.132 199 K HA 0.162 4.479 4.320 -0.004 0.000 0.240 199 K C 0.037 176.626 176.600 -0.017 0.000 1.036 199 K CA -0.810 55.322 56.287 -0.258 0.000 0.888 199 K CB 0.531 32.760 32.500 -0.452 0.000 1.071 199 K HN 0.493 nan 8.250 nan 0.000 0.502 200 K N 0.138 120.515 120.400 -0.038 0.000 2.527 200 K HA -0.102 4.215 4.320 -0.004 0.000 0.278 200 K C 0.607 177.151 176.600 -0.094 0.000 0.981 200 K CA 1.267 57.528 56.287 -0.042 0.000 1.009 200 K CB 0.036 32.509 32.500 -0.045 0.000 0.895 200 K HN 0.812 nan 8.250 nan 0.000 0.493 201 G N 3.374 112.064 108.800 -0.184 0.000 2.143 201 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.248 201 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.248 201 G C -0.057 174.716 174.900 -0.212 0.000 0.991 201 G CA 0.593 45.550 45.100 -0.240 0.000 0.689 201 G HN 1.148 nan 8.290 nan 0.000 0.522 202 H N -1.958 117.062 119.070 -0.084 0.000 2.741 202 H HA -0.154 4.398 4.556 -0.006 0.000 0.305 202 H C 0.925 175.978 175.328 -0.459 0.000 1.169 202 H CA 0.262 56.176 56.048 -0.223 0.000 1.144 202 H CB -1.421 28.196 29.762 -0.242 0.000 1.397 202 H HN 0.608 nan 8.280 nan 0.000 0.409 203 L N 1.333 122.471 121.223 -0.142 0.000 2.417 203 L HA 0.129 4.466 4.340 -0.004 0.000 0.268 203 L C 0.913 177.742 176.870 -0.068 0.000 1.158 203 L CA -0.329 54.421 54.840 -0.149 0.000 0.819 203 L CB 0.524 42.513 42.059 -0.117 0.000 1.112 203 L HN 0.192 nan 8.230 nan 0.000 0.458 204 D N 1.196 121.591 120.400 -0.008 0.000 2.424 204 D HA 0.061 4.698 4.640 -0.004 0.000 0.244 204 D C -0.392 175.957 176.300 0.082 0.000 1.134 204 D CA 0.168 54.269 54.000 0.169 0.000 0.881 204 D CB 0.575 41.465 40.800 0.152 0.000 1.191 204 D HN 0.188 nan 8.370 nan 0.000 0.445 205 Y N 1.412 121.790 120.300 0.130 0.000 2.597 205 Y HA -0.044 4.504 4.550 -0.004 0.000 0.336 205 Y C 1.341 177.263 175.900 0.036 0.000 1.216 205 Y CA 0.440 58.562 58.100 0.036 0.000 1.463 205 Y CB 0.535 38.946 38.460 -0.082 0.000 1.303 205 Y HN 0.066 nan 8.280 nan 0.000 0.576 206 Q N 1.959 121.863 119.800 0.173 0.000 2.248 206 Q HA 0.168 4.505 4.340 -0.004 0.000 0.263 206 Q C -0.526 175.543 176.000 0.114 0.000 1.007 206 Q CA -1.009 54.862 55.803 0.114 0.000 0.877 206 Q CB 1.577 30.356 28.738 0.069 0.000 1.315 206 Q HN 0.676 nan 8.270 nan 0.000 0.454 207 E N -0.174 120.078 120.200 0.086 0.000 2.652 207 E HA 0.045 4.392 4.350 -0.004 0.000 0.255 207 E C 0.504 177.149 176.600 0.074 0.000 0.952 207 E CA 1.219 57.665 56.400 0.076 0.000 0.947 207 E CB -0.054 29.681 29.700 0.058 0.000 0.912 207 E HN 0.818 nan 8.360 nan 0.000 0.489 208 G N 4.085 112.932 108.800 0.079 0.000 2.234 208 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.235 208 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.235 208 G C -0.150 174.799 174.900 0.081 0.000 0.997 208 G CA 0.092 45.236 45.100 0.074 0.000 0.623 208 G HN 0.658 nan 8.290 nan 0.000 0.514 209 D N 0.485 120.949 120.400 0.105 0.000 2.443 209 D HA 0.368 5.005 4.640 -0.004 0.000 0.239 209 D C 0.594 176.964 176.300 0.115 0.000 1.136 209 D CA -0.149 53.937 54.000 0.143 0.000 0.879 209 D CB 1.213 42.170 40.800 0.262 0.000 1.195 209 D HN 0.274 nan 8.370 nan 0.000 0.443 210 L N 3.575 124.864 121.223 0.111 0.000 2.313 210 L HA 0.234 4.571 4.340 -0.004 0.000 0.282 210 L C -0.932 176.002 176.870 0.106 0.000 1.092 210 L CA -0.223 54.652 54.840 0.058 0.000 0.831 210 L CB 0.159 42.251 42.059 0.054 0.000 1.159 210 L HN 0.151 nan 8.230 nan 0.000 0.442 211 F N 6.358 126.108 119.950 -0.333 0.000 2.388 211 F HA 0.559 5.084 4.527 -0.003 0.000 0.358 211 F C -0.764 174.840 175.800 -0.327 0.000 1.122 211 F CA -0.886 56.834 58.000 -0.467 0.000 1.056 211 F CB 1.062 39.527 39.000 -0.892 0.000 1.155 211 F HN 0.149 nan 8.300 nan 0.000 0.461 212 V N 6.443 126.127 119.914 -0.383 0.000 2.513 212 V HA 0.394 4.512 4.120 -0.004 0.000 0.299 212 V C -0.684 175.085 176.094 -0.542 0.000 1.035 212 V CA -0.634 61.447 62.300 -0.365 0.000 0.889 212 V CB 1.817 33.564 31.823 -0.126 0.000 0.988 212 V HN 0.639 nan 8.190 nan 0.000 0.440 213 Q N 3.858 123.366 119.800 -0.486 0.000 2.798 213 Q HA 0.332 4.670 4.340 -0.004 0.000 0.250 213 Q C 0.322 176.173 176.000 -0.249 0.000 1.006 213 Q CA -0.653 54.879 55.803 -0.452 0.000 0.759 213 Q CB 1.369 29.770 28.738 -0.561 0.000 1.201 213 Q HN 0.492 nan 8.270 nan 0.000 0.486 214 K N 0.719 121.026 120.400 -0.155 0.000 2.026 214 K HA -0.125 4.193 4.320 -0.004 0.000 0.208 214 K C 0.863 177.413 176.600 -0.083 0.000 1.048 214 K CA 1.328 57.562 56.287 -0.089 0.000 0.929 214 K CB 0.203 32.681 32.500 -0.037 0.000 0.713 214 K HN 0.434 nan 8.250 nan 0.000 0.439 215 D N 0.836 121.188 120.400 -0.079 0.000 2.144 215 D HA -0.115 4.523 4.640 -0.004 0.000 0.200 215 D C 1.882 178.092 176.300 -0.151 0.000 0.978 215 D CA 0.428 54.382 54.000 -0.077 0.000 0.833 215 D CB -0.181 40.617 40.800 -0.003 0.000 0.961 215 D HN -0.023 nan 8.370 nan 0.000 0.470 216 L N 0.972 122.052 121.223 -0.239 0.000 2.046 216 L HA -0.095 4.242 4.340 -0.004 0.000 0.208 216 L C 2.093 178.895 176.870 -0.114 0.000 1.077 216 L CA 1.740 56.468 54.840 -0.187 0.000 0.747 216 L CB -0.838 41.092 42.059 -0.215 0.000 0.896 216 L HN -0.015 nan 8.230 nan 0.000 0.432 217 A N -0.722 122.028 122.820 -0.116 0.000 1.940 217 A HA -0.268 4.049 4.320 -0.004 0.000 0.219 217 A C 2.350 179.892 177.584 -0.069 0.000 1.176 217 A CA 2.108 54.093 52.037 -0.087 0.000 0.631 217 A CB -0.534 18.416 19.000 -0.083 0.000 0.814 217 A HN 0.531 nan 8.150 nan 0.000 0.446 218 K N -1.086 119.277 120.400 -0.062 0.000 2.026 218 K HA -0.094 4.223 4.320 -0.004 0.000 0.208 218 K C 2.162 178.737 176.600 -0.041 0.000 1.048 218 K CA 1.737 57.996 56.287 -0.045 0.000 0.929 218 K CB -0.425 32.054 32.500 -0.035 0.000 0.713 218 K HN 0.488 nan 8.250 nan 0.000 0.439 219 T N 2.107 116.637 114.554 -0.040 0.000 2.684 219 T HA -0.119 4.228 4.350 -0.004 0.000 0.267 219 T C 1.869 176.564 174.700 -0.008 0.000 1.036 219 T CA 1.163 63.255 62.100 -0.013 0.000 1.148 219 T CB -0.216 68.655 68.868 0.005 0.000 0.863 219 T HN 0.107 nan 8.240 nan 0.000 0.436 220 L N 1.070 122.270 121.223 -0.039 0.000 2.141 220 L HA -0.074 4.263 4.340 -0.004 0.000 0.209 220 L C 2.629 179.428 176.870 -0.117 0.000 1.094 220 L CA 0.837 55.621 54.840 -0.092 0.000 0.763 220 L CB -0.580 41.415 42.059 -0.108 0.000 0.908 220 L HN 0.230 nan 8.230 nan 0.000 0.437 221 N N -0.301 118.350 118.700 -0.082 0.000 2.166 221 N HA -0.168 4.569 4.740 -0.004 0.000 0.186 221 N C 1.885 177.360 175.510 -0.058 0.000 1.019 221 N CA 1.010 54.016 53.050 -0.073 0.000 0.856 221 N CB -0.042 38.412 38.487 -0.056 0.000 0.993 221 N HN 0.437 nan 8.380 nan 0.000 0.426 222 Q N 0.600 120.377 119.800 -0.039 0.000 2.084 222 Q HA -0.043 4.294 4.340 -0.004 0.000 0.202 222 Q C 2.251 178.242 176.000 -0.015 0.000 0.978 222 Q CA 0.806 56.597 55.803 -0.019 0.000 0.844 222 Q CB -0.156 28.578 28.738 -0.006 0.000 0.898 222 Q HN 0.477 nan 8.270 nan 0.000 0.426 223 I N 0.903 121.455 120.570 -0.029 0.000 2.252 223 I HA -0.261 3.906 4.170 -0.004 0.000 0.245 223 I C 2.608 178.660 176.117 -0.107 0.000 1.102 223 I CA 1.006 62.277 61.300 -0.049 0.000 1.385 223 I CB -0.294 37.652 38.000 -0.090 0.000 1.064 223 I HN 0.154 nan 8.210 nan 0.000 0.414 224 K N 0.694 121.006 120.400 -0.147 0.000 2.044 224 K HA -0.212 4.105 4.320 -0.004 0.000 0.210 224 K C 2.009 178.565 176.600 -0.074 0.000 1.049 224 K CA 2.177 58.383 56.287 -0.134 0.000 0.927 224 K CB -0.095 32.329 32.500 -0.126 0.000 0.713 224 K HN 0.243 nan 8.250 nan 0.000 0.443 225 T N 0.790 115.314 114.554 -0.051 0.000 2.894 225 T HA 0.037 4.384 4.350 -0.004 0.000 0.258 225 T C 1.556 176.249 174.700 -0.013 0.000 1.043 225 T CA 1.012 63.095 62.100 -0.029 0.000 1.141 225 T CB 0.117 68.971 68.868 -0.023 0.000 0.873 225 T HN 0.172 nan 8.240 nan 0.000 0.449 226 L N -0.113 121.109 121.223 -0.002 0.000 2.731 226 L HA 0.395 4.733 4.340 -0.004 0.000 0.240 226 L C 1.438 178.330 176.870 0.038 0.000 1.120 226 L CA -0.175 54.677 54.840 0.020 0.000 0.913 226 L CB -0.253 41.824 42.059 0.030 0.000 1.213 226 L HN 0.450 nan 8.230 nan 0.000 0.515 227 G N 0.740 109.557 108.800 0.028 0.000 2.593 227 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.237 227 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.237 227 G C 0.786 175.752 174.900 0.111 0.000 1.312 227 G CA 0.069 45.200 45.100 0.051 0.000 0.896 227 G HN 0.175 nan 8.290 nan 0.000 0.574 228 A N -0.511 122.404 122.820 0.158 0.000 1.978 228 A HA -0.037 4.281 4.320 -0.004 0.000 0.220 228 A C 2.219 180.026 177.584 0.371 0.000 1.170 228 A CA 2.505 54.715 52.037 0.288 0.000 0.636 228 A CB -0.478 18.684 19.000 0.270 0.000 0.810 228 A HN 0.754 nan 8.150 nan 0.000 0.448 229 K N -0.815 119.725 120.400 0.234 0.000 2.281 229 K HA -0.106 4.211 4.320 -0.004 0.000 0.203 229 K C 1.795 178.496 176.600 0.168 0.000 1.046 229 K CA 0.805 57.215 56.287 0.206 0.000 0.938 229 K CB -0.332 32.242 32.500 0.124 0.000 0.737 229 K HN 0.503 nan 8.250 nan 0.000 0.458 230 G N -0.279 108.609 108.800 0.146 0.000 2.679 230 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.212 230 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.212 230 G C 1.052 176.013 174.900 0.101 0.000 1.137 230 G CA 0.069 45.225 45.100 0.093 0.000 0.787 230 G HN 0.248 nan 8.290 nan 0.000 0.534 231 F N -0.927 119.004 119.950 -0.032 0.000 2.490 231 F HA 0.325 4.849 4.527 -0.005 0.000 0.280 231 F C 1.903 177.542 175.800 -0.267 0.000 1.030 231 F CA 0.109 57.987 58.000 -0.204 0.000 1.367 231 F CB 0.451 39.230 39.000 -0.369 0.000 1.131 231 F HN 0.078 nan 8.300 nan 0.000 0.632 232 Y N 0.620 121.052 120.300 0.220 0.000 2.523 232 Y HA 0.240 4.788 4.550 -0.004 0.000 0.279 232 Y C 0.565 176.493 175.900 0.047 0.000 1.139 232 Y CA 0.249 58.435 58.100 0.144 0.000 1.296 232 Y CB -0.091 38.504 38.460 0.225 0.000 1.045 232 Y HN 0.064 nan 8.280 nan 0.000 0.538 233 Q N -1.753 118.130 119.800 0.137 0.000 2.605 233 Q HA 0.525 4.863 4.340 -0.004 0.000 0.296 233 Q C 0.428 176.439 176.000 0.019 0.000 1.056 233 Q CA -0.452 55.398 55.803 0.077 0.000 0.778 233 Q CB 2.477 31.274 28.738 0.098 0.000 1.497 233 Q HN 0.236 nan 8.270 nan 0.000 0.443 234 G N 0.457 109.265 108.800 0.013 0.000 2.552 234 G HA2 -0.383 3.574 3.960 -0.004 0.000 0.265 234 G HA3 -0.383 3.574 3.960 -0.004 0.000 0.265 234 G C 0.511 175.395 174.900 -0.027 0.000 1.234 234 G CA 0.713 45.812 45.100 -0.002 0.000 0.944 234 G HN 0.666 nan 8.290 nan 0.000 0.568 235 Q N -0.807 118.976 119.800 -0.029 0.000 2.096 235 Q HA -0.047 4.291 4.340 -0.004 0.000 0.204 235 Q C 2.998 178.958 176.000 -0.067 0.000 0.982 235 Q CA 2.127 57.908 55.803 -0.037 0.000 0.850 235 Q CB -0.265 28.457 28.738 -0.027 0.000 0.901 235 Q HN 0.487 nan 8.270 nan 0.000 0.422 236 V N 0.938 120.793 119.914 -0.099 0.000 2.295 236 V HA -0.276 3.841 4.120 -0.004 0.000 0.246 236 V C 2.293 178.241 176.094 -0.243 0.000 1.049 236 V CA 1.783 63.974 62.300 -0.182 0.000 1.024 236 V CB -1.027 30.653 31.823 -0.238 0.000 0.648 236 V HN 0.402 nan 8.190 nan 0.000 0.447 237 A N 0.096 122.788 122.820 -0.214 0.000 1.940 237 A HA -0.291 4.026 4.320 -0.004 0.000 0.219 237 A C 2.194 179.715 177.584 -0.105 0.000 1.176 237 A CA 2.219 54.150 52.037 -0.177 0.000 0.631 237 A CB -0.528 18.423 19.000 -0.083 0.000 0.814 237 A HN 0.590 nan 8.150 nan 0.000 0.446 238 E N 0.278 120.435 120.200 -0.072 0.000 2.077 238 E HA -0.138 4.210 4.350 -0.004 0.000 0.193 238 E C 1.812 178.385 176.600 -0.044 0.000 0.989 238 E CA 1.334 57.708 56.400 -0.044 0.000 0.800 238 E CB -0.451 29.232 29.700 -0.029 0.000 0.746 238 E HN 0.603 nan 8.360 nan 0.000 0.452 239 L N 0.061 121.249 121.223 -0.058 0.000 2.042 239 L HA -0.182 4.155 4.340 -0.004 0.000 0.210 239 L C 2.550 179.401 176.870 -0.031 0.000 1.076 239 L CA 1.266 56.083 54.840 -0.038 0.000 0.749 239 L CB -0.475 41.558 42.059 -0.043 0.000 0.893 239 L HN 0.227 nan 8.230 nan 0.000 0.432 240 I N -0.293 120.230 120.570 -0.077 0.000 2.142 240 I HA -0.311 3.857 4.170 -0.004 0.000 0.240 240 I C 2.667 178.778 176.117 -0.010 0.000 1.078 240 I CA 1.549 62.815 61.300 -0.057 0.000 1.343 240 I CB -0.347 37.561 38.000 -0.153 0.000 1.046 240 I HN 0.328 nan 8.210 nan 0.000 0.405 241 E N 1.541 121.726 120.200 -0.025 0.000 2.085 241 E HA -0.311 4.036 4.350 -0.004 0.000 0.194 241 E C 2.255 178.850 176.600 -0.008 0.000 0.994 241 E CA 1.576 57.972 56.400 -0.007 0.000 0.801 241 E CB -0.025 29.670 29.700 -0.008 0.000 0.743 241 E HN 0.318 nan 8.360 nan 0.000 0.453 242 K N 0.237 120.629 120.400 -0.013 0.000 2.026 242 K HA -0.210 4.108 4.320 -0.004 0.000 0.208 242 K C 1.848 178.430 176.600 -0.030 0.000 1.048 242 K CA 1.892 58.168 56.287 -0.017 0.000 0.929 242 K CB -0.131 32.362 32.500 -0.012 0.000 0.713 242 K HN 0.043 nan 8.250 nan 0.000 0.439 243 D N -0.015 120.380 120.400 -0.009 0.000 2.149 243 D HA -0.096 4.541 4.640 -0.004 0.000 0.201 243 D C 1.969 178.168 176.300 -0.169 0.000 0.972 243 D CA 0.839 54.820 54.000 -0.032 0.000 0.835 243 D CB 0.146 41.017 40.800 0.118 0.000 0.966 243 D HN 0.144 nan 8.370 nan 0.000 0.476 244 M N 0.312 119.889 119.600 -0.037 0.000 2.080 244 M HA -0.150 4.327 4.480 -0.004 0.000 0.260 244 M C 2.059 178.294 176.300 -0.107 0.000 1.068 244 M CA 1.408 56.687 55.300 -0.034 0.000 1.109 244 M CB -0.689 31.945 32.600 0.057 0.000 1.342 244 M HN 0.034 nan 8.290 nan 0.000 0.405 245 K N -0.025 120.333 120.400 -0.071 0.000 2.026 245 K HA -0.191 4.126 4.320 -0.004 0.000 0.208 245 K C 2.064 178.608 176.600 -0.092 0.000 1.048 245 K CA 1.325 57.575 56.287 -0.062 0.000 0.929 245 K CB -0.263 32.215 32.500 -0.037 0.000 0.713 245 K HN 0.255 nan 8.250 nan 0.000 0.439 246 K N 0.721 121.048 120.400 -0.121 0.000 2.152 246 K HA -0.132 4.185 4.320 -0.004 0.000 0.206 246 K C 0.971 177.464 176.600 -0.179 0.000 1.048 246 K CA 1.312 57.522 56.287 -0.128 0.000 0.933 246 K CB 0.129 32.556 32.500 -0.122 0.000 0.721 246 K HN 0.123 nan 8.250 nan 0.000 0.447 247 N N -0.922 117.586 118.700 -0.320 0.000 2.200 247 N HA 0.069 4.806 4.740 -0.004 0.000 0.224 247 N C 0.083 175.476 175.510 -0.195 0.000 1.179 247 N CA 0.740 53.554 53.050 -0.393 0.000 0.877 247 N CB 1.583 39.396 38.487 -1.123 0.000 1.072 247 N HN 0.395 nan 8.380 nan 0.000 0.519 248 G N 0.538 109.273 108.800 -0.109 0.000 2.136 248 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.242 248 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.242 248 G C 0.476 175.391 174.900 0.025 0.000 0.989 248 G CA 0.109 45.198 45.100 -0.018 0.000 0.682 248 G HN 0.514 nan 8.290 nan 0.000 0.522 249 G N -0.537 108.278 108.800 0.025 0.000 2.580 249 G HA2 0.676 4.633 3.960 -0.004 0.000 0.278 249 G HA3 0.676 4.633 3.960 -0.004 0.000 0.278 249 G C 1.087 176.016 174.900 0.047 0.000 1.212 249 G CA -0.289 44.867 45.100 0.094 0.000 0.939 249 G HN 1.144 nan 8.290 nan 0.000 0.513 250 I N -2.310 118.292 120.570 0.054 0.000 4.240 250 I HA 0.449 4.616 4.170 -0.004 0.000 0.331 250 I C 0.121 176.262 176.117 0.041 0.000 1.381 250 I CA -0.346 60.972 61.300 0.030 0.000 1.136 250 I CB 0.226 38.231 38.000 0.008 0.000 1.137 250 I HN 0.091 nan 8.210 nan 0.000 0.411 251 I N 3.629 124.235 120.570 0.060 0.000 2.471 251 I HA 0.157 4.324 4.170 -0.004 0.000 0.286 251 I C 0.815 176.962 176.117 0.050 0.000 1.079 251 I CA 0.360 61.699 61.300 0.065 0.000 1.398 251 I CB 1.115 39.163 38.000 0.080 0.000 1.403 251 I HN 0.374 nan 8.210 nan 0.000 0.530 252 T N 1.652 116.235 114.554 0.049 0.000 2.773 252 T HA 0.383 4.730 4.350 -0.004 0.000 0.278 252 T C 0.827 175.553 174.700 0.043 0.000 1.011 252 T CA -0.928 61.194 62.100 0.036 0.000 1.014 252 T CB 1.504 70.390 68.868 0.030 0.000 1.293 252 T HN 0.465 nan 8.240 nan 0.000 0.554 253 K N 0.150 120.569 120.400 0.032 0.000 2.103 253 K HA -0.157 4.161 4.320 -0.004 0.000 0.207 253 K C 2.182 178.823 176.600 0.068 0.000 1.048 253 K CA 1.745 58.057 56.287 0.042 0.000 0.930 253 K CB -0.165 32.352 32.500 0.028 0.000 0.716 253 K HN 0.752 nan 8.250 nan 0.000 0.444 254 E N 1.244 121.480 120.200 0.059 0.000 2.058 254 E HA -0.229 4.118 4.350 -0.004 0.000 0.194 254 E C 1.160 177.814 176.600 0.090 0.000 0.997 254 E CA 1.900 58.339 56.400 0.065 0.000 0.801 254 E CB 0.061 29.791 29.700 0.049 0.000 0.746 254 E HN 0.278 nan 8.360 nan 0.000 0.450 255 D N 0.325 120.784 120.400 0.099 0.000 2.123 255 D HA -0.175 4.462 4.640 -0.004 0.000 0.196 255 D C 2.029 178.452 176.300 0.205 0.000 0.992 255 D CA 1.188 55.268 54.000 0.134 0.000 0.833 255 D CB -0.077 40.798 40.800 0.126 0.000 0.954 255 D HN 0.188 nan 8.370 nan 0.000 0.455 256 L N 0.504 121.856 121.223 0.216 0.000 2.017 256 L HA -0.143 4.194 4.340 -0.004 0.000 0.208 256 L C 2.461 179.537 176.870 0.343 0.000 1.073 256 L CA 1.131 56.185 54.840 0.357 0.000 0.745 256 L CB -0.475 41.732 42.059 0.246 0.000 0.894 256 L HN 0.052 nan 8.230 nan 0.000 0.432 257 A N -1.046 121.895 122.820 0.203 0.000 2.019 257 A HA -0.143 4.174 4.320 -0.004 0.000 0.219 257 A C 2.374 180.013 177.584 0.091 0.000 1.164 257 A CA 1.844 53.964 52.037 0.139 0.000 0.644 257 A CB -0.400 18.658 19.000 0.096 0.000 0.805 257 A HN 0.385 nan 8.150 nan 0.000 0.449 258 S N -1.904 113.855 115.700 0.099 0.000 2.558 258 S HA 0.101 4.568 4.470 -0.004 0.000 0.217 258 S C 0.370 174.975 174.600 0.007 0.000 0.975 258 S CA -0.443 57.786 58.200 0.049 0.000 0.912 258 S CB -0.341 62.892 63.200 0.055 0.000 0.776 258 S HN 0.583 nan 8.310 nan 0.000 0.526 259 Y N 5.067 125.364 120.300 -0.004 0.000 2.632 259 Y HA 0.134 4.682 4.550 -0.004 0.000 0.329 259 Y C 0.069 175.893 175.900 -0.126 0.000 1.174 259 Y CA -0.405 57.663 58.100 -0.053 0.000 1.469 259 Y CB 0.216 38.638 38.460 -0.063 0.000 1.242 259 Y HN 0.232 nan 8.280 nan 0.000 0.540 260 N N 5.568 123.587 118.700 -1.134 0.000 2.352 260 N HA 0.378 5.116 4.740 -0.004 0.000 0.291 260 N C -1.074 174.033 175.510 -0.672 0.000 1.040 260 N CA -0.682 51.987 53.050 -0.634 0.000 0.864 260 N CB 1.260 39.560 38.487 -0.313 0.000 1.440 260 N HN 0.474 nan 8.380 nan 0.000 0.483 261 V N -0.484 119.285 119.914 -0.242 0.000 3.133 261 V HA 0.532 4.649 4.120 -0.004 0.000 0.305 261 V C 0.036 176.042 176.094 -0.147 0.000 1.084 261 V CA -0.277 61.955 62.300 -0.113 0.000 1.089 261 V CB 0.358 32.121 31.823 -0.100 0.000 1.073 261 V HN 0.614 nan 8.190 nan 0.000 0.477 262 K N 2.496 122.813 120.400 -0.137 0.000 2.471 262 K HA 0.368 4.686 4.320 -0.004 0.000 0.252 262 K C -1.682 174.856 176.600 -0.102 0.000 0.938 262 K CA -0.207 56.042 56.287 -0.064 0.000 0.796 262 K CB 2.019 34.522 32.500 0.005 0.000 1.161 262 K HN 0.826 nan 8.250 nan 0.000 0.425 263 W N 3.340 124.688 121.300 0.080 0.000 2.345 263 W HA 0.253 4.911 4.660 -0.004 0.000 0.308 263 W C 0.565 177.130 176.519 0.076 0.000 1.273 263 W CA -0.347 57.056 57.345 0.096 0.000 1.243 263 W CB 0.693 30.206 29.460 0.087 0.000 1.260 263 W HN 0.253 nan 8.180 nan 0.000 0.509 264 R N 2.199 122.875 120.500 0.294 0.000 2.854 264 R HA 0.417 4.754 4.340 -0.004 0.000 0.271 264 R C -0.456 175.942 176.300 0.163 0.000 0.994 264 R CA -1.428 54.779 56.100 0.177 0.000 0.945 264 R CB 1.913 32.276 30.300 0.105 0.000 1.194 264 R HN 0.291 nan 8.270 nan 0.000 0.476 265 K N 2.881 123.342 120.400 0.103 0.000 2.368 265 K HA 0.146 4.464 4.320 -0.004 0.000 0.282 265 K C -2.033 174.596 176.600 0.048 0.000 1.035 265 K CA -1.264 55.068 56.287 0.075 0.000 0.973 265 K CB 0.411 32.939 32.500 0.047 0.000 0.957 265 K HN 0.297 nan 8.250 nan 0.000 0.474 266 P HA -0.009 nan 4.420 nan 0.000 0.274 266 P C -0.351 176.945 177.300 -0.008 0.000 1.237 266 P CA -0.476 62.632 63.100 0.013 0.000 0.793 266 P CB 0.525 32.243 31.700 0.030 0.000 0.977 267 V N -0.344 119.547 119.914 -0.038 0.000 2.614 267 V HA 0.373 4.491 4.120 -0.004 0.000 0.291 267 V C 0.056 176.138 176.094 -0.021 0.000 1.049 267 V CA -0.328 61.949 62.300 -0.039 0.000 1.038 267 V CB 0.755 32.535 31.823 -0.071 0.000 0.980 267 V HN 0.243 nan 8.190 nan 0.000 0.481 268 V N 4.115 124.023 119.914 -0.010 0.000 2.656 268 V HA 0.960 5.077 4.120 -0.004 0.000 0.307 268 V C 0.634 176.732 176.094 0.007 0.000 1.051 268 V CA 0.498 62.801 62.300 0.005 0.000 0.893 268 V CB 1.402 33.234 31.823 0.015 0.000 0.999 268 V HN 1.375 nan 8.190 nan 0.000 0.426 269 G N 2.291 111.101 108.800 0.018 0.000 2.975 269 G HA2 0.837 4.794 3.960 -0.004 0.000 0.291 269 G HA3 0.837 4.794 3.960 -0.004 0.000 0.291 269 G C -0.906 174.027 174.900 0.055 0.000 1.334 269 G CA -0.039 45.080 45.100 0.031 0.000 0.843 269 G HN 1.028 nan 8.290 nan 0.000 0.548 270 S N -1.824 113.923 115.700 0.079 0.000 2.564 270 S HA 0.699 5.166 4.470 -0.004 0.000 0.274 270 S C -1.904 172.816 174.600 0.201 0.000 1.124 270 S CA -0.720 57.549 58.200 0.115 0.000 0.869 270 S CB 2.226 65.466 63.200 0.066 0.000 1.105 270 S HN 1.224 nan 8.310 nan 0.000 0.472 271 Y N 1.929 122.270 120.300 0.068 0.000 2.317 271 Y HA 0.465 5.013 4.550 -0.004 0.000 0.325 271 Y C 0.238 176.221 175.900 0.138 0.000 1.066 271 Y CA -0.625 57.516 58.100 0.068 0.000 1.203 271 Y CB 1.033 39.519 38.460 0.044 0.000 1.127 271 Y HN 0.983 nan 8.280 nan 0.000 0.451 272 R N 3.990 124.356 120.500 -0.225 0.000 3.416 272 R HA -0.244 4.094 4.340 -0.004 0.000 0.263 272 R C 0.999 177.290 176.300 -0.014 0.000 1.053 272 R CA 1.169 57.161 56.100 -0.180 0.000 0.705 272 R CB -1.874 28.236 30.300 -0.316 0.000 1.124 272 R HN 1.465 nan 8.270 nan 0.000 0.444 273 G N -1.794 106.986 108.800 -0.032 0.000 2.195 273 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.246 273 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.246 273 G C -0.067 174.715 174.900 -0.196 0.000 0.984 273 G CA 0.332 45.353 45.100 -0.132 0.000 0.633 273 G HN 0.376 nan 8.290 nan 0.000 0.525 274 Y N 0.884 121.185 120.300 0.002 0.000 2.310 274 Y HA 0.574 5.121 4.550 -0.004 0.000 0.326 274 Y C 0.826 176.744 175.900 0.031 0.000 1.151 274 Y CA -0.411 57.701 58.100 0.021 0.000 1.195 274 Y CB 1.124 39.614 38.460 0.049 0.000 1.210 274 Y HN 0.098 nan 8.280 nan 0.000 0.483 275 K N 3.908 124.394 120.400 0.143 0.000 2.234 275 K HA 0.366 4.684 4.320 -0.004 0.000 0.282 275 K C -1.231 175.420 176.600 0.086 0.000 1.039 275 K CA -0.422 55.916 56.287 0.085 0.000 0.928 275 K CB 0.390 32.911 32.500 0.036 0.000 1.039 275 K HN 0.533 nan 8.250 nan 0.000 0.470 276 I N 6.563 127.174 120.570 0.069 0.000 2.339 276 I HA 0.316 4.484 4.170 -0.004 0.000 0.290 276 I C -0.114 176.014 176.117 0.019 0.000 0.994 276 I CA -0.701 60.623 61.300 0.039 0.000 1.191 276 I CB 1.081 39.099 38.000 0.029 0.000 1.343 276 I HN 0.558 nan 8.210 nan 0.000 0.458 277 I N 4.980 125.557 120.570 0.011 0.000 2.418 277 I HA 0.456 4.623 4.170 -0.004 0.000 0.287 277 I C 0.214 176.329 176.117 -0.002 0.000 1.008 277 I CA -0.052 61.256 61.300 0.012 0.000 1.104 277 I CB 1.897 39.916 38.000 0.032 0.000 1.264 277 I HN 0.558 nan 8.210 nan 0.000 0.438 278 S N 5.023 120.710 115.700 -0.021 0.000 2.776 278 S HA 0.641 5.108 4.470 -0.004 0.000 0.292 278 S C -1.025 173.525 174.600 -0.082 0.000 1.187 278 S CA -0.665 57.507 58.200 -0.048 0.000 0.834 278 S CB 1.611 64.773 63.200 -0.063 0.000 1.199 278 S HN 0.484 nan 8.310 nan 0.000 0.514 279 M N 3.054 122.568 119.600 -0.143 0.000 2.185 279 M HA 0.433 4.910 4.480 -0.004 0.000 0.357 279 M C 0.081 176.220 176.300 -0.268 0.000 1.260 279 M CA -0.012 55.140 55.300 -0.247 0.000 1.124 279 M CB 0.554 32.883 32.600 -0.451 0.000 1.600 279 M HN 0.628 nan 8.290 nan 0.000 0.467 280 S N 5.086 120.652 115.700 -0.224 0.000 2.686 280 S HA 0.697 5.164 4.470 -0.004 0.000 0.270 280 S C -2.612 171.854 174.600 -0.224 0.000 1.194 280 S CA -1.306 56.785 58.200 -0.181 0.000 0.990 280 S CB -0.201 62.941 63.200 -0.096 0.000 1.029 280 S HN 0.575 nan 8.310 nan 0.000 0.560 281 P HA 0.106 nan 4.420 nan 0.000 0.264 281 P C -1.885 175.384 177.300 -0.051 0.000 1.179 281 P CA -0.809 62.232 63.100 -0.097 0.000 0.763 281 P CB -0.048 31.629 31.700 -0.039 0.000 0.806 282 P HA 0.025 nan 4.420 nan 0.000 0.255 282 P C 0.076 177.373 177.300 -0.004 0.000 1.301 282 P CA 0.535 63.669 63.100 0.057 0.000 0.817 282 P CB 0.400 32.201 31.700 0.168 0.000 1.259 283 S N 0.384 115.918 115.700 -0.276 0.000 2.585 283 S HA 0.292 4.760 4.470 -0.004 0.000 0.277 283 S C 1.386 175.860 174.600 -0.211 0.000 1.241 283 S CA -0.272 57.744 58.200 -0.307 0.000 1.041 283 S CB 0.674 63.471 63.200 -0.673 0.000 0.987 283 S HN 0.139 nan 8.310 nan 0.000 0.512 284 S N 3.151 118.775 115.700 -0.128 0.000 2.548 284 S HA 0.146 4.613 4.470 -0.004 0.000 0.215 284 S C 1.786 176.277 174.600 -0.181 0.000 0.976 284 S CA 0.356 58.468 58.200 -0.147 0.000 0.908 284 S CB -0.357 62.867 63.200 0.041 0.000 0.781 284 S HN 0.807 nan 8.310 nan 0.000 0.519 285 G N 2.174 110.887 108.800 -0.145 0.000 2.453 285 G HA2 0.034 3.992 3.960 -0.004 0.000 0.215 285 G HA3 0.034 3.992 3.960 -0.004 0.000 0.215 285 G C 1.426 176.248 174.900 -0.129 0.000 1.201 285 G CA 0.615 45.653 45.100 -0.104 0.000 0.784 285 G HN 0.611 nan 8.290 nan 0.000 0.545 286 G N -0.076 108.621 108.800 -0.170 0.000 2.418 286 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.217 286 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.217 286 G C 1.857 176.667 174.900 -0.151 0.000 1.158 286 G CA 1.797 46.811 45.100 -0.143 0.000 0.771 286 G HN 0.400 nan 8.290 nan 0.000 0.545 287 T N 0.315 114.732 114.554 -0.229 0.000 2.708 287 T HA -0.084 4.263 4.350 -0.004 0.000 0.266 287 T C 2.132 176.677 174.700 -0.259 0.000 1.037 287 T CA 1.323 63.258 62.100 -0.274 0.000 1.146 287 T CB -0.328 68.296 68.868 -0.408 0.000 0.865 287 T HN 0.365 nan 8.240 nan 0.000 0.435 288 H N 0.468 119.471 119.070 -0.112 0.000 2.462 288 H HA 0.115 4.669 4.556 -0.004 0.000 0.292 288 H C 2.254 177.512 175.328 -0.116 0.000 1.049 288 H CA 0.703 56.669 56.048 -0.137 0.000 1.334 288 H CB -0.593 29.017 29.762 -0.254 0.000 1.404 288 H HN 0.213 nan 8.280 nan 0.000 0.544 289 L N 0.952 122.163 121.223 -0.020 0.000 1.989 289 L HA -0.116 4.221 4.340 -0.004 0.000 0.211 289 L C 2.218 179.050 176.870 -0.063 0.000 1.071 289 L CA 1.459 56.271 54.840 -0.047 0.000 0.749 289 L CB -0.738 41.285 42.059 -0.061 0.000 0.890 289 L HN 0.074 nan 8.230 nan 0.000 0.431 290 I N -0.704 119.832 120.570 -0.057 0.000 2.252 290 I HA -0.292 3.876 4.170 -0.004 0.000 0.245 290 I C 2.657 178.763 176.117 -0.018 0.000 1.102 290 I CA 1.586 62.862 61.300 -0.041 0.000 1.385 290 I CB -0.383 37.597 38.000 -0.032 0.000 1.064 290 I HN 0.524 nan 8.210 nan 0.000 0.414 291 Q N 1.400 121.200 119.800 -0.001 0.000 2.030 291 Q HA -0.229 4.108 4.340 -0.004 0.000 0.204 291 Q C 2.345 178.347 176.000 0.004 0.000 0.986 291 Q CA 1.977 57.797 55.803 0.029 0.000 0.843 291 Q CB -0.075 28.718 28.738 0.091 0.000 0.904 291 Q HN 0.497 nan 8.270 nan 0.000 0.420 292 I N 0.565 121.131 120.570 -0.006 0.000 2.252 292 I HA -0.293 3.874 4.170 -0.004 0.000 0.245 292 I C 2.286 178.375 176.117 -0.048 0.000 1.102 292 I CA 0.810 62.098 61.300 -0.020 0.000 1.385 292 I CB -0.191 37.802 38.000 -0.013 0.000 1.064 292 I HN 0.258 nan 8.210 nan 0.000 0.414 293 L N 0.454 121.609 121.223 -0.113 0.000 2.079 293 L HA -0.235 4.102 4.340 -0.004 0.000 0.210 293 L C 2.308 179.192 176.870 0.023 0.000 1.081 293 L CA 1.178 55.880 54.840 -0.230 0.000 0.752 293 L CB -0.774 40.999 42.059 -0.477 0.000 0.896 293 L HN 0.326 nan 8.230 nan 0.000 0.433 294 N N -0.208 118.517 118.700 0.041 0.000 2.104 294 N HA -0.160 4.577 4.740 -0.004 0.000 0.190 294 N C 1.855 177.388 175.510 0.039 0.000 1.024 294 N CA 1.354 54.445 53.050 0.069 0.000 0.853 294 N CB -0.523 37.986 38.487 0.037 0.000 1.008 294 N HN 0.114 nan 8.380 nan 0.000 0.424 295 V N 1.439 121.367 119.914 0.024 0.000 2.261 295 V HA -0.207 3.910 4.120 -0.004 0.000 0.246 295 V C 2.309 178.437 176.094 0.057 0.000 1.047 295 V CA 1.480 63.806 62.300 0.043 0.000 1.015 295 V CB -0.499 31.353 31.823 0.050 0.000 0.642 295 V HN 0.260 nan 8.190 nan 0.000 0.446 296 M N -0.380 119.273 119.600 0.090 0.000 2.202 296 M HA -0.240 4.237 4.480 -0.004 0.000 0.262 296 M C 2.208 178.590 176.300 0.137 0.000 1.063 296 M CA 1.852 57.233 55.300 0.134 0.000 1.097 296 M CB -0.536 32.146 32.600 0.138 0.000 1.382 296 M HN 0.386 nan 8.290 nan 0.000 0.413 297 E N 0.558 120.869 120.200 0.185 0.000 2.209 297 E HA -0.205 4.142 4.350 -0.004 0.000 0.196 297 E C 1.390 177.886 176.600 -0.174 0.000 0.993 297 E CA 0.890 57.302 56.400 0.021 0.000 0.819 297 E CB 0.015 29.738 29.700 0.039 0.000 0.745 297 E HN 0.533 nan 8.360 nan 0.000 0.477 298 N N -0.023 118.472 118.700 -0.341 0.000 2.512 298 N HA -0.043 4.695 4.740 -0.004 0.000 0.183 298 N C -0.036 175.115 175.510 -0.598 0.000 1.073 298 N CA 0.623 53.251 53.050 -0.703 0.000 0.911 298 N CB 0.313 37.865 38.487 -1.559 0.000 0.964 298 N HN 0.057 nan 8.380 nan 0.000 0.447 299 A N 0.564 123.227 122.820 -0.261 0.000 2.325 299 A HA 0.255 4.573 4.320 -0.004 0.000 0.333 299 A C -0.572 177.003 177.584 -0.016 0.000 1.155 299 A CA -0.574 51.452 52.037 -0.019 0.000 0.814 299 A CB 1.120 20.210 19.000 0.150 0.000 1.206 299 A HN -0.046 nan 8.150 nan 0.000 0.482 300 D N 2.443 122.849 120.400 0.011 0.000 2.494 300 D HA 0.285 4.922 4.640 -0.004 0.000 0.217 300 D C 0.845 177.162 176.300 0.029 0.000 1.153 300 D CA -0.102 53.900 54.000 0.003 0.000 0.954 300 D CB -0.143 40.657 40.800 0.001 0.000 1.034 300 D HN 0.420 nan 8.370 nan 0.000 0.518 301 L N 1.989 123.236 121.223 0.039 0.000 2.093 301 L HA -0.142 4.195 4.340 -0.004 0.000 0.208 301 L C 2.483 179.382 176.870 0.048 0.000 1.085 301 L CA 1.074 55.948 54.840 0.057 0.000 0.755 301 L CB -0.574 41.536 42.059 0.086 0.000 0.904 301 L HN 0.369 nan 8.230 nan 0.000 0.435 302 S N 0.477 116.200 115.700 0.038 0.000 2.419 302 S HA -0.205 4.262 4.470 -0.004 0.000 0.235 302 S C 2.190 176.809 174.600 0.032 0.000 1.019 302 S CA 0.879 59.101 58.200 0.037 0.000 0.982 302 S CB -0.413 62.802 63.200 0.025 0.000 0.789 302 S HN 0.360 nan 8.310 nan 0.000 0.490 303 A N 1.980 124.816 122.820 0.027 0.000 1.892 303 A HA 0.036 4.353 4.320 -0.004 0.000 0.218 303 A C 2.313 179.913 177.584 0.026 0.000 1.188 303 A CA 1.782 53.834 52.037 0.024 0.000 0.631 303 A CB -0.758 18.256 19.000 0.023 0.000 0.822 303 A HN 0.599 nan 8.150 nan 0.000 0.447 304 L N -2.119 119.121 121.223 0.029 0.000 2.513 304 L HA 0.341 4.678 4.340 -0.004 0.000 0.222 304 L C 1.293 178.181 176.870 0.030 0.000 1.096 304 L CA 0.281 55.136 54.840 0.025 0.000 0.857 304 L CB -0.453 41.617 42.059 0.018 0.000 1.026 304 L HN 0.705 nan 8.230 nan 0.000 0.469 305 G N -0.255 108.570 108.800 0.043 0.000 2.760 305 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.246 305 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.246 305 G C -0.659 174.286 174.900 0.075 0.000 1.359 305 G CA -0.355 44.788 45.100 0.071 0.000 0.861 305 G HN 0.098 nan 8.290 nan 0.000 0.541 306 Y N 1.380 121.691 120.300 0.019 0.000 2.717 306 Y HA 0.328 4.875 4.550 -0.005 0.000 0.330 306 Y C 1.658 177.568 175.900 0.017 0.000 1.217 306 Y CA 1.902 60.012 58.100 0.018 0.000 1.506 306 Y CB 0.421 38.888 38.460 0.012 0.000 1.268 306 Y HN 2.510 nan 8.280 nan 0.000 0.561 307 G N 3.227 111.474 108.800 -0.922 0.000 2.159 307 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.256 307 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.256 307 G C 0.137 174.864 174.900 -0.288 0.000 0.977 307 G CA -0.022 44.612 45.100 -0.776 0.000 0.652 307 G HN 1.330 nan 8.290 nan 0.000 0.531 308 A N 0.579 123.291 122.820 -0.180 0.000 2.440 308 A HA 0.703 5.021 4.320 -0.004 0.000 0.251 308 A C 1.780 179.324 177.584 -0.068 0.000 1.089 308 A CA 1.165 53.152 52.037 -0.083 0.000 0.779 308 A CB 0.411 19.387 19.000 -0.039 0.000 1.022 308 A HN 1.682 nan 8.150 nan 0.000 0.492 309 S N 2.434 118.107 115.700 -0.046 0.000 2.383 309 S HA -0.248 4.219 4.470 -0.004 0.000 0.229 309 S C 1.787 176.392 174.600 0.010 0.000 1.030 309 S CA 1.615 59.800 58.200 -0.026 0.000 1.002 309 S CB -0.380 62.801 63.200 -0.031 0.000 0.829 309 S HN 0.817 nan 8.310 nan 0.000 0.467 310 K N 1.446 121.851 120.400 0.008 0.000 2.103 310 K HA -0.142 4.176 4.320 -0.004 0.000 0.207 310 K C 1.644 178.299 176.600 0.092 0.000 1.048 310 K CA 1.642 57.957 56.287 0.047 0.000 0.930 310 K CB -0.258 32.261 32.500 0.031 0.000 0.716 310 K HN 0.339 nan 8.250 nan 0.000 0.444 311 N N 0.822 119.550 118.700 0.046 0.000 2.171 311 N HA -0.071 4.666 4.740 -0.004 0.000 0.184 311 N C 1.839 177.369 175.510 0.033 0.000 1.021 311 N CA 1.050 54.126 53.050 0.043 0.000 0.854 311 N CB -0.157 38.335 38.487 0.009 0.000 0.994 311 N HN 0.216 nan 8.380 nan 0.000 0.426 312 I N 0.795 121.370 120.570 0.008 0.000 2.226 312 I HA -0.293 3.874 4.170 -0.004 0.000 0.245 312 I C 2.450 178.593 176.117 0.044 0.000 1.100 312 I CA 1.159 62.459 61.300 0.000 0.000 1.374 312 I CB -0.396 37.587 38.000 -0.029 0.000 1.057 312 I HN 0.336 nan 8.210 nan 0.000 0.413 313 H N 1.526 120.584 119.070 -0.021 0.000 2.319 313 H HA -0.186 4.367 4.556 -0.005 0.000 0.299 313 H C 2.330 177.657 175.328 -0.001 0.000 1.092 313 H CA 1.881 57.919 56.048 -0.016 0.000 1.302 313 H CB 0.189 29.939 29.762 -0.021 0.000 1.373 313 H HN 0.147 nan 8.280 nan 0.000 0.497 314 I N 1.463 121.979 120.570 -0.090 0.000 2.179 314 I HA -0.209 3.958 4.170 -0.004 0.000 0.242 314 I C 3.057 179.132 176.117 -0.071 0.000 1.088 314 I CA 1.221 62.453 61.300 -0.113 0.000 1.357 314 I CB -1.667 36.384 38.000 0.084 0.000 1.051 314 I HN 0.310 nan 8.210 nan 0.000 0.409 315 A N 0.836 123.644 122.820 -0.020 0.000 1.902 315 A HA -0.113 4.205 4.320 -0.004 0.000 0.217 315 A C 2.560 180.128 177.584 -0.027 0.000 1.181 315 A CA 2.071 54.102 52.037 -0.010 0.000 0.623 315 A CB -0.806 18.194 19.000 0.001 0.000 0.818 315 A HN 0.421 nan 8.150 nan 0.000 0.443 316 A N -0.598 122.195 122.820 -0.044 0.000 1.930 316 A HA -0.106 4.212 4.320 -0.004 0.000 0.217 316 A C 1.919 179.466 177.584 -0.062 0.000 1.175 316 A CA 1.656 53.668 52.037 -0.041 0.000 0.627 316 A CB -0.369 18.614 19.000 -0.027 0.000 0.815 316 A HN 0.424 nan 8.150 nan 0.000 0.443 317 E N 0.093 120.212 120.200 -0.135 0.000 2.150 317 E HA -0.066 4.281 4.350 -0.004 0.000 0.193 317 E C 2.295 178.844 176.600 -0.084 0.000 0.985 317 E CA 1.125 57.439 56.400 -0.143 0.000 0.814 317 E CB -0.639 28.888 29.700 -0.287 0.000 0.752 317 E HN 0.568 nan 8.360 nan 0.000 0.466 318 A N 1.096 123.877 122.820 -0.066 0.000 1.877 318 A HA -0.174 4.143 4.320 -0.004 0.000 0.216 318 A C 2.320 179.906 177.584 0.004 0.000 1.186 318 A CA 1.710 53.730 52.037 -0.029 0.000 0.620 318 A CB -0.551 18.445 19.000 -0.007 0.000 0.822 318 A HN 0.174 nan 8.150 nan 0.000 0.443 319 M N -1.288 118.334 119.600 0.035 0.000 2.082 319 M HA -0.202 4.275 4.480 -0.004 0.000 0.258 319 M C 2.412 178.814 176.300 0.171 0.000 1.069 319 M CA 2.077 57.458 55.300 0.135 0.000 1.102 319 M CB -0.369 32.303 32.600 0.119 0.000 1.336 319 M HN 0.478 nan 8.290 nan 0.000 0.404 320 R N 0.218 120.756 120.500 0.062 0.000 2.083 320 R HA -0.249 4.088 4.340 -0.004 0.000 0.237 320 R C 2.250 178.585 176.300 0.058 0.000 1.137 320 R CA 2.174 58.301 56.100 0.045 0.000 0.951 320 R CB -0.235 30.064 30.300 -0.002 0.000 0.851 320 R HN 0.282 nan 8.270 nan 0.000 0.434 321 Q N 0.101 119.916 119.800 0.025 0.000 2.079 321 Q HA -0.065 4.273 4.340 -0.004 0.000 0.200 321 Q C 1.795 177.810 176.000 0.025 0.000 0.974 321 Q CA 2.067 57.883 55.803 0.021 0.000 0.840 321 Q CB -0.256 28.469 28.738 -0.021 0.000 0.898 321 Q HN 0.435 nan 8.270 nan 0.000 0.430 322 A N -0.730 122.084 122.820 -0.010 0.000 1.902 322 A HA -0.182 4.135 4.320 -0.004 0.000 0.217 322 A C 1.845 179.202 177.584 -0.379 0.000 1.181 322 A CA 1.562 53.509 52.037 -0.149 0.000 0.623 322 A CB -1.006 17.888 19.000 -0.177 0.000 0.818 322 A HN 0.561 nan 8.150 nan 0.000 0.443 323 Y N -0.209 119.954 120.300 -0.227 0.000 2.314 323 Y HA -0.000 4.547 4.550 -0.004 0.000 0.293 323 Y C 2.842 178.673 175.900 -0.115 0.000 1.129 323 Y CA 0.736 58.708 58.100 -0.213 0.000 1.201 323 Y CB -0.352 38.029 38.460 -0.131 0.000 0.999 323 Y HN 0.340 nan 8.280 nan 0.000 0.541 324 A N 0.212 123.081 122.820 0.081 0.000 1.877 324 A HA -0.200 4.118 4.320 -0.004 0.000 0.216 324 A C 1.862 179.497 177.584 0.086 0.000 1.186 324 A CA 2.054 54.134 52.037 0.072 0.000 0.620 324 A CB -0.692 18.352 19.000 0.074 0.000 0.822 324 A HN 0.329 nan 8.150 nan 0.000 0.443 325 D N -0.715 119.747 120.400 0.103 0.000 2.123 325 D HA -0.173 4.465 4.640 -0.004 0.000 0.196 325 D C 2.035 178.465 176.300 0.217 0.000 0.992 325 D CA 1.369 55.510 54.000 0.235 0.000 0.833 325 D CB -0.400 40.547 40.800 0.245 0.000 0.954 325 D HN 0.517 nan 8.370 nan 0.000 0.455 326 R N 0.783 121.293 120.500 0.016 0.000 2.103 326 R HA -0.162 4.176 4.340 -0.004 0.000 0.242 326 R C 2.162 178.506 176.300 0.073 0.000 1.142 326 R CA 1.846 57.983 56.100 0.062 0.000 0.960 326 R CB -0.148 30.027 30.300 -0.208 0.000 0.858 326 R HN 0.247 nan 8.270 nan 0.000 0.439 327 S N -0.982 114.741 115.700 0.038 0.000 2.447 327 S HA -0.052 4.415 4.470 -0.004 0.000 0.233 327 S C 1.741 176.316 174.600 -0.042 0.000 1.006 327 S CA 1.212 59.419 58.200 0.013 0.000 0.957 327 S CB 0.226 63.435 63.200 0.016 0.000 0.773 327 S HN 0.190 nan 8.310 nan 0.000 0.507 328 V N -0.921 118.935 119.914 -0.096 0.000 3.048 328 V HA 0.251 4.369 4.120 -0.004 0.000 0.241 328 V C 1.338 177.182 176.094 -0.417 0.000 1.129 328 V CA 0.567 62.667 62.300 -0.333 0.000 1.128 328 V CB -0.486 30.987 31.823 -0.584 0.000 0.849 328 V HN 0.487 nan 8.190 nan 0.000 0.475 329 Y N -1.466 118.844 120.300 0.017 0.000 2.467 329 Y HA 0.426 4.973 4.550 -0.004 0.000 0.250 329 Y C 0.890 176.799 175.900 0.014 0.000 1.155 329 Y CA -0.086 58.017 58.100 0.005 0.000 1.249 329 Y CB 0.458 38.912 38.460 -0.010 0.000 1.146 329 Y HN 0.095 nan 8.280 nan 0.000 0.524 330 M N 0.280 119.957 119.600 0.129 0.000 2.294 330 M HA 0.614 5.091 4.480 -0.004 0.000 0.335 330 M C 0.249 176.585 176.300 0.058 0.000 1.079 330 M CA -0.136 55.221 55.300 0.095 0.000 0.982 330 M CB 1.375 34.051 32.600 0.128 0.000 1.651 330 M HN 0.289 nan 8.290 nan 0.000 0.437 331 G N 1.488 110.319 108.800 0.051 0.000 2.488 331 G HA2 0.189 4.147 3.960 -0.004 0.000 0.301 331 G HA3 0.189 4.147 3.960 -0.004 0.000 0.301 331 G C -1.774 173.163 174.900 0.063 0.000 1.339 331 G CA -0.630 44.501 45.100 0.051 0.000 0.803 331 G HN 0.495 nan 8.290 nan 0.000 0.482 332 D N 0.675 121.125 120.400 0.084 0.000 2.363 332 D HA 0.391 5.028 4.640 -0.004 0.000 0.263 332 D C 1.481 177.879 176.300 0.163 0.000 1.258 332 D CA 0.529 54.608 54.000 0.132 0.000 0.907 332 D CB 1.201 42.099 40.800 0.163 0.000 1.107 332 D HN 0.624 nan 8.370 nan 0.000 0.495 333 A N 4.167 127.050 122.820 0.105 0.000 2.172 333 A HA -0.143 4.175 4.320 -0.004 0.000 0.216 333 A C 1.581 179.201 177.584 0.061 0.000 1.154 333 A CA 0.721 52.801 52.037 0.072 0.000 0.701 333 A CB -0.010 19.009 19.000 0.031 0.000 0.789 333 A HN 0.523 nan 8.150 nan 0.000 0.465 334 D N -1.362 119.095 120.400 0.095 0.000 2.312 334 D HA -0.021 4.616 4.640 -0.004 0.000 0.211 334 D C 0.844 177.011 176.300 -0.222 0.000 0.964 334 D CA 1.026 55.002 54.000 -0.040 0.000 0.877 334 D CB -0.129 40.663 40.800 -0.015 0.000 0.924 334 D HN 0.570 nan 8.370 nan 0.000 0.515 335 F N -0.600 119.356 119.950 0.010 0.000 2.711 335 F HA 0.118 4.643 4.527 -0.004 0.000 0.296 335 F C 0.760 176.566 175.800 0.011 0.000 1.096 335 F CA -0.229 57.778 58.000 0.010 0.000 1.280 335 F CB 0.788 39.796 39.000 0.013 0.000 1.060 335 F HN -0.263 nan 8.300 nan 0.000 0.608 336 V N -3.080 116.938 119.914 0.172 0.000 3.130 336 V HA 0.588 4.705 4.120 -0.004 0.000 0.310 336 V C -0.166 175.968 176.094 0.067 0.000 1.158 336 V CA -1.222 61.140 62.300 0.103 0.000 1.029 336 V CB 1.435 33.316 31.823 0.096 0.000 1.057 336 V HN -0.141 nan 8.190 nan 0.000 0.436 337 S N 1.232 116.964 115.700 0.053 0.000 2.422 337 S HA 0.564 5.032 4.470 -0.004 0.000 0.283 337 S C -0.444 174.191 174.600 0.059 0.000 1.163 337 S CA -0.280 57.947 58.200 0.044 0.000 1.054 337 S CB -0.038 63.185 63.200 0.039 0.000 0.967 337 S HN 0.865 nan 8.310 nan 0.000 0.499 338 V N 9.104 129.044 119.914 0.042 0.000 2.357 338 V HA 0.412 4.530 4.120 -0.004 0.000 0.284 338 V C -1.862 174.233 176.094 0.001 0.000 1.018 338 V CA -1.650 60.676 62.300 0.042 0.000 0.841 338 V CB 1.641 33.479 31.823 0.026 0.000 0.991 338 V HN 0.742 nan 8.190 nan 0.000 0.437 339 P HA 0.160 nan 4.420 nan 0.000 0.220 339 P C 1.022 178.259 177.300 -0.105 0.000 1.806 339 P CA -0.004 63.043 63.100 -0.088 0.000 0.976 339 P CB 0.816 32.410 31.700 -0.178 0.000 1.952 340 V N 0.918 120.787 119.914 -0.076 0.000 2.252 340 V HA -0.260 3.858 4.120 -0.004 0.000 0.249 340 V C 2.053 178.101 176.094 -0.077 0.000 1.056 340 V CA 2.213 64.463 62.300 -0.084 0.000 1.022 340 V CB -0.819 30.961 31.823 -0.072 0.000 0.641 340 V HN 0.265 nan 8.190 nan 0.000 0.445 341 D N -0.174 120.187 120.400 -0.064 0.000 2.149 341 D HA -0.152 4.485 4.640 -0.004 0.000 0.198 341 D C 2.251 178.515 176.300 -0.060 0.000 0.990 341 D CA 1.225 55.195 54.000 -0.051 0.000 0.839 341 D CB -0.223 40.553 40.800 -0.040 0.000 0.948 341 D HN 0.465 nan 8.370 nan 0.000 0.460 342 K N 0.081 120.418 120.400 -0.106 0.000 2.097 342 K HA 0.004 4.322 4.320 -0.004 0.000 0.205 342 K C 2.287 178.798 176.600 -0.148 0.000 1.050 342 K CA 0.426 56.616 56.287 -0.162 0.000 0.938 342 K CB -0.071 32.266 32.500 -0.271 0.000 0.718 342 K HN 0.128 nan 8.250 nan 0.000 0.442 343 L N 1.074 122.223 121.223 -0.124 0.000 2.141 343 L HA -0.103 4.235 4.340 -0.004 0.000 0.209 343 L C 2.197 179.137 176.870 0.116 0.000 1.094 343 L CA 0.927 55.779 54.840 0.020 0.000 0.763 343 L CB -0.295 41.745 42.059 -0.032 0.000 0.908 343 L HN 0.278 nan 8.230 nan 0.000 0.437 344 I N -4.341 116.249 120.570 0.033 0.000 3.883 344 I HA 0.114 4.281 4.170 -0.004 0.000 0.326 344 I C 0.814 176.961 176.117 0.049 0.000 1.283 344 I CA -0.222 61.096 61.300 0.031 0.000 1.161 344 I CB -0.228 37.765 38.000 -0.012 0.000 1.012 344 I HN 0.079 nan 8.210 nan 0.000 0.421 345 N N 3.069 121.810 118.700 0.068 0.000 2.497 345 N HA 0.030 4.767 4.740 -0.004 0.000 0.268 345 N C 0.637 176.201 175.510 0.089 0.000 1.171 345 N CA 0.376 53.466 53.050 0.065 0.000 0.948 345 N CB 1.115 39.636 38.487 0.056 0.000 1.069 345 N HN 0.289 nan 8.380 nan 0.000 0.460 346 K N 2.495 122.928 120.400 0.055 0.000 2.209 346 K HA -0.114 4.204 4.320 -0.004 0.000 0.204 346 K C 1.566 178.195 176.600 0.049 0.000 1.048 346 K CA 1.269 57.582 56.287 0.042 0.000 0.940 346 K CB 0.038 32.551 32.500 0.022 0.000 0.729 346 K HN 0.610 nan 8.250 nan 0.000 0.451 347 A N 0.699 123.559 122.820 0.067 0.000 1.930 347 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 347 A C 2.000 179.661 177.584 0.127 0.000 1.175 347 A CA 1.096 53.179 52.037 0.076 0.000 0.627 347 A CB -0.591 18.448 19.000 0.066 0.000 0.815 347 A HN 0.381 nan 8.150 nan 0.000 0.443 348 Y N 0.794 121.097 120.300 0.004 0.000 2.200 348 Y HA -0.054 4.493 4.550 -0.005 0.000 0.290 348 Y C 2.621 178.536 175.900 0.024 0.000 1.137 348 Y CA 0.937 59.039 58.100 0.004 0.000 1.163 348 Y CB -0.795 37.654 38.460 -0.018 0.000 0.988 348 Y HN 0.294 nan 8.280 nan 0.000 0.518 349 A N 0.263 123.040 122.820 -0.073 0.000 1.933 349 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 349 A C 2.208 179.765 177.584 -0.045 0.000 1.175 349 A CA 2.054 54.012 52.037 -0.131 0.000 0.628 349 A CB -0.705 18.272 19.000 -0.037 0.000 0.814 349 A HN 0.426 nan 8.150 nan 0.000 0.444 350 K N 0.420 120.825 120.400 0.007 0.000 2.097 350 K HA -0.105 4.213 4.320 -0.004 0.000 0.206 350 K C 1.815 178.472 176.600 0.095 0.000 1.049 350 K CA 1.974 58.299 56.287 0.063 0.000 0.933 350 K CB -0.279 32.247 32.500 0.042 0.000 0.717 350 K HN 0.480 nan 8.250 nan 0.000 0.442 351 K N 0.205 120.630 120.400 0.040 0.000 2.057 351 K HA -0.083 4.234 4.320 -0.004 0.000 0.207 351 K C 2.127 178.714 176.600 -0.022 0.000 1.049 351 K CA 1.855 58.162 56.287 0.032 0.000 0.931 351 K CB -0.300 32.244 32.500 0.073 0.000 0.714 351 K HN 0.169 nan 8.250 nan 0.000 0.440 352 I N 0.357 120.847 120.570 -0.133 0.000 2.163 352 I HA -0.288 3.879 4.170 -0.004 0.000 0.243 352 I C 2.294 178.392 176.117 -0.032 0.000 1.085 352 I CA 1.204 62.419 61.300 -0.141 0.000 1.347 352 I CB -0.353 37.492 38.000 -0.260 0.000 1.044 352 I HN 0.058 nan 8.210 nan 0.000 0.408 353 F N 2.339 122.226 119.950 -0.105 0.000 2.120 353 F HA -0.312 4.212 4.527 -0.005 0.000 0.300 353 F C 2.122 177.898 175.800 -0.041 0.000 1.095 353 F CA 1.982 59.943 58.000 -0.065 0.000 1.249 353 F CB -0.380 38.593 39.000 -0.044 0.000 0.995 353 F HN 0.114 nan 8.300 nan 0.000 0.480 354 D N -0.542 119.865 120.400 0.012 0.000 2.218 354 D HA -0.148 4.489 4.640 -0.004 0.000 0.204 354 D C 2.406 178.632 176.300 -0.124 0.000 0.976 354 D CA 1.894 55.853 54.000 -0.068 0.000 0.853 354 D CB -0.748 40.076 40.800 0.040 0.000 0.939 354 D HN 0.478 nan 8.370 nan 0.000 0.481 355 T N -1.463 113.032 114.554 -0.099 0.000 3.055 355 T HA 0.019 4.366 4.350 -0.004 0.000 0.265 355 T C 1.196 175.828 174.700 -0.113 0.000 1.111 355 T CA -0.030 62.022 62.100 -0.080 0.000 1.118 355 T CB -0.242 68.597 68.868 -0.047 0.000 0.909 355 T HN 0.036 nan 8.240 nan 0.000 0.501 356 I N 3.032 123.484 120.570 -0.195 0.000 2.421 356 I HA 0.151 4.318 4.170 -0.004 0.000 0.291 356 I C 0.048 176.064 176.117 -0.168 0.000 1.089 356 I CA -0.477 60.700 61.300 -0.206 0.000 1.354 356 I CB 0.465 38.277 38.000 -0.313 0.000 1.413 356 I HN 0.161 nan 8.210 nan 0.000 0.513 357 Q N 7.996 127.768 119.800 -0.047 0.000 2.261 357 Q HA 0.372 4.710 4.340 -0.004 0.000 0.252 357 Q C -2.243 173.788 176.000 0.051 0.000 0.915 357 Q CA -2.204 53.587 55.803 -0.021 0.000 0.915 357 Q CB 0.729 29.458 28.738 -0.014 0.000 1.204 357 Q HN 0.296 nan 8.270 nan 0.000 0.421 358 P HA -0.039 nan 4.420 nan 0.000 0.265 358 P C -0.361 176.859 177.300 -0.133 0.000 1.193 358 P CA 0.389 63.470 63.100 -0.031 0.000 0.765 358 P CB 0.443 32.119 31.700 -0.040 0.000 0.823 359 D N -1.390 118.802 120.400 -0.346 0.000 3.046 359 D HA -0.148 4.489 4.640 -0.004 0.000 0.210 359 D C 0.030 176.163 176.300 -0.278 0.000 1.124 359 D CA 1.753 55.546 54.000 -0.345 0.000 0.986 359 D CB -1.461 39.237 40.800 -0.170 0.000 1.118 359 D HN 0.467 nan 8.370 nan 0.000 0.416 360 T N -0.984 113.439 114.554 -0.218 0.000 2.956 360 T HA 0.549 4.896 4.350 -0.004 0.000 0.312 360 T C -0.410 174.369 174.700 0.132 0.000 1.151 360 T CA -0.310 61.766 62.100 -0.040 0.000 1.024 360 T CB 1.779 70.633 68.868 -0.023 0.000 1.140 360 T HN 0.098 nan 8.240 nan 0.000 0.473 361 V N 2.498 122.467 119.914 0.092 0.000 2.953 361 V HA 0.737 4.854 4.120 -0.004 0.000 0.304 361 V C 0.208 176.330 176.094 0.046 0.000 1.073 361 V CA -0.330 62.027 62.300 0.095 0.000 1.064 361 V CB 1.089 32.946 31.823 0.058 0.000 1.047 361 V HN 0.913 nan 8.190 nan 0.000 0.478 362 T N 4.952 119.520 114.554 0.024 0.000 2.733 362 T HA 0.442 4.789 4.350 -0.004 0.000 0.294 362 T C -2.505 172.200 174.700 0.007 0.000 0.956 362 T CA -0.762 61.343 62.100 0.010 0.000 0.987 362 T CB 0.956 69.825 68.868 0.000 0.000 0.920 362 T HN 0.736 nan 8.240 nan 0.000 0.470 363 P HA 0.116 nan 4.420 nan 0.000 0.266 363 P C 0.664 177.966 177.300 0.004 0.000 1.195 363 P CA 0.047 63.148 63.100 0.003 0.000 0.768 363 P CB 0.489 32.190 31.700 0.003 0.000 0.838 364 S N 1.360 117.060 115.700 0.000 0.000 2.400 364 S HA -0.160 4.307 4.470 -0.004 0.000 0.232 364 S C 1.821 176.426 174.600 0.008 0.000 1.025 364 S CA 1.795 59.996 58.200 0.003 0.000 0.993 364 S CB -0.801 62.397 63.200 -0.005 0.000 0.808 364 S HN 0.696 nan 8.310 nan 0.000 0.478 365 S N 1.243 116.947 115.700 0.006 0.000 2.469 365 S HA -0.071 4.396 4.470 -0.004 0.000 0.238 365 S C 1.472 176.081 174.600 0.014 0.000 0.998 365 S CA 0.647 58.853 58.200 0.009 0.000 0.957 365 S CB -0.313 62.891 63.200 0.006 0.000 0.764 365 S HN 0.568 nan 8.310 nan 0.000 0.514 366 Q N -0.139 119.669 119.800 0.014 0.000 2.356 366 Q HA 0.337 4.675 4.340 -0.004 0.000 0.205 366 Q C -0.211 175.804 176.000 0.025 0.000 0.901 366 Q CA -0.154 55.660 55.803 0.018 0.000 0.938 366 Q CB 0.314 29.060 28.738 0.014 0.000 1.081 366 Q HN 0.471 nan 8.270 nan 0.000 0.517 367 I N 2.204 122.790 120.570 0.026 0.000 2.529 367 I HA 0.049 4.216 4.170 -0.004 0.000 0.284 367 I C 0.131 176.279 176.117 0.051 0.000 1.082 367 I CA 0.156 61.477 61.300 0.036 0.000 1.406 367 I CB 0.662 38.681 38.000 0.033 0.000 1.405 367 I HN -0.077 nan 8.210 nan 0.000 0.548 368 K N 7.440 127.880 120.400 0.068 0.000 2.367 368 K HA 0.410 4.728 4.320 -0.004 0.000 0.263 368 K C -2.473 174.199 176.600 0.121 0.000 1.000 368 K CA -1.980 54.361 56.287 0.090 0.000 0.891 368 K CB 1.189 33.749 32.500 0.100 0.000 1.117 368 K HN 0.190 nan 8.250 nan 0.000 0.443 369 P HA -0.058 nan 4.420 nan 0.000 0.261 369 P C 0.908 178.374 177.300 0.277 0.000 1.183 369 P CA 1.052 64.274 63.100 0.203 0.000 0.761 369 P CB 0.423 32.221 31.700 0.163 0.000 0.785 370 G N 3.658 112.604 108.800 0.244 0.000 2.253 370 G HA2 -0.372 3.585 3.960 -0.004 0.000 0.251 370 G HA3 -0.372 3.585 3.960 -0.004 0.000 0.251 370 G C 0.694 175.668 174.900 0.123 0.000 0.998 370 G CA 0.221 45.349 45.100 0.046 0.000 0.621 370 G HN 0.537 nan 8.290 nan 0.000 0.524 371 M N -1.402 118.306 119.600 0.179 0.000 2.612 371 M HA -0.242 4.235 4.480 -0.004 0.000 0.194 371 M C 1.663 178.065 176.300 0.170 0.000 0.530 371 M CA 1.486 56.894 55.300 0.180 0.000 0.548 371 M CB -1.919 30.814 32.600 0.223 0.000 2.013 371 M HN 2.294 nan 8.290 nan 0.000 0.711 372 G N -0.707 108.202 108.800 0.181 0.000 2.148 372 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.254 372 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.254 372 G C 0.481 175.507 174.900 0.209 0.000 0.981 372 G CA 0.717 45.980 45.100 0.272 0.000 0.670 372 G HN 0.563 nan 8.290 nan 0.000 0.528 373 Q N -0.874 118.955 119.800 0.047 0.000 2.317 373 Q HA 0.358 4.696 4.340 -0.004 0.000 0.220 373 Q C 2.269 178.127 176.000 -0.236 0.000 0.873 373 Q CA 0.365 56.127 55.803 -0.069 0.000 0.936 373 Q CB 0.443 29.120 28.738 -0.102 0.000 1.105 373 Q HN 0.651 nan 8.270 nan 0.000 0.520 374 L N 0.804 121.813 121.223 -0.356 0.000 2.910 374 L HA 0.220 4.558 4.340 -0.004 0.000 0.252 374 L C 0.023 176.707 176.870 -0.311 0.000 1.195 374 L CA -0.227 54.315 54.840 -0.497 0.000 1.003 374 L CB 0.146 41.580 42.059 -1.042 0.000 1.328 374 L HN 0.040 nan 8.230 nan 0.000 0.540 375 H N 2.035 121.079 119.070 -0.042 0.000 2.819 375 H HA 0.134 4.687 4.556 -0.004 0.000 0.303 375 H C -0.127 175.201 175.328 -0.001 0.000 1.058 375 H CA 0.137 56.198 56.048 0.021 0.000 1.471 375 H CB 0.674 30.453 29.762 0.028 0.000 1.480 375 H HN 0.266 nan 8.280 nan 0.000 0.517 376 E N 3.265 123.532 120.200 0.112 0.000 1.964 376 E HA 0.248 4.595 4.350 -0.004 0.000 0.264 376 E C 1.179 177.825 176.600 0.077 0.000 1.120 376 E CA -0.240 56.200 56.400 0.067 0.000 1.061 376 E CB 0.403 30.130 29.700 0.045 0.000 1.190 376 E HN 0.949 nan 8.360 nan 0.000 0.459 377 G N 2.471 111.316 108.800 0.076 0.000 2.583 377 G HA2 -0.414 3.544 3.960 -0.004 0.000 0.292 377 G HA3 -0.414 3.544 3.960 -0.004 0.000 0.292 377 G C 0.898 175.837 174.900 0.065 0.000 1.203 377 G CA 0.300 45.431 45.100 0.052 0.000 0.987 377 G HN 0.617 nan 8.290 nan 0.000 0.554 378 S N 1.034 116.761 115.700 0.045 0.000 2.634 378 S HA 0.253 4.721 4.470 -0.004 0.000 0.221 378 S C 0.873 175.513 174.600 0.067 0.000 0.952 378 S CA 0.676 58.903 58.200 0.045 0.000 0.930 378 S CB -0.091 63.122 63.200 0.021 0.000 0.780 378 S HN 0.660 nan 8.310 nan 0.000 0.498 379 N N 0.000 118.748 118.700 0.080 0.000 1.763 379 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 379 N CA 0.000 53.095 53.050 0.075 0.000 0.885 379 N CB 0.000 38.527 38.487 0.067 0.000 1.341 379 N HN 0.000 nan 8.380 nan 0.000 0.667