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 1l4b_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHALLRDIPA PDAEAMARTQ QHIDGLLKPP GSLGRLETLA VQLAGMPGLN DATA SEQUENCE GTPQVGEKAV LVMCADHGVW DEGVAVSPKI VTAIQAANMT RGTTGVCVLA DATA SEQUENCE AQAGAKVHVI DVGIDAEPIP GVVNMRVARG CGNIAVGPAM SRLQAEALLL DATA SEQUENCE EVSRYTcDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARcGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.864 176.870 -0.009 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 4 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 5 H N -0.368 118.698 119.070 -0.006 0.000 2.423 5 H HA 0.455 5.012 4.556 0.001 0.000 0.297 5 H C 1.900 177.224 175.328 -0.007 0.000 1.075 5 H CA 2.428 58.474 56.048 -0.004 0.000 1.342 5 H CB -0.456 29.305 29.762 -0.002 0.000 1.395 5 H HN 0.574 nan 8.280 nan 0.000 0.530 6 A N 0.386 123.201 122.820 -0.009 0.000 1.898 6 A HA 0.127 4.447 4.320 0.001 0.000 0.216 6 A C 2.562 180.137 177.584 -0.015 0.000 1.181 6 A CA 1.503 53.533 52.037 -0.010 0.000 0.620 6 A CB -0.678 18.316 19.000 -0.011 0.000 0.819 6 A HN 0.638 nan 8.150 nan 0.000 0.442 7 L N 0.069 121.280 121.223 -0.019 0.000 1.989 7 L HA -0.183 4.157 4.340 0.001 0.000 0.211 7 L C 2.321 179.174 176.870 -0.028 0.000 1.071 7 L CA 2.017 56.840 54.840 -0.028 0.000 0.749 7 L CB -0.432 41.608 42.059 -0.031 0.000 0.890 7 L HN 0.413 nan 8.230 nan 0.000 0.431 8 L N -0.610 120.601 121.223 -0.021 0.000 2.083 8 L HA -0.212 4.129 4.340 0.001 0.000 0.209 8 L C 2.845 179.709 176.870 -0.009 0.000 1.083 8 L CA 1.676 56.507 54.840 -0.016 0.000 0.752 8 L CB -0.759 41.294 42.059 -0.009 0.000 0.899 8 L HN 0.368 nan 8.230 nan 0.000 0.433 9 R N 0.348 120.843 120.500 -0.007 0.000 2.115 9 R HA -0.149 4.192 4.340 0.001 0.000 0.230 9 R C 0.952 177.250 176.300 -0.003 0.000 1.111 9 R CA 1.552 57.651 56.100 -0.003 0.000 0.976 9 R CB -0.042 30.257 30.300 -0.002 0.000 0.870 9 R HN 0.307 nan 8.270 nan 0.000 0.445 10 D N 0.392 120.786 120.400 -0.011 0.000 2.328 10 D HA 0.092 4.732 4.640 0.001 0.000 0.226 10 D C 0.099 176.389 176.300 -0.018 0.000 1.066 10 D CA 0.228 54.220 54.000 -0.013 0.000 0.861 10 D CB 0.084 40.873 40.800 -0.019 0.000 0.912 10 D HN 0.251 nan 8.370 nan 0.000 0.521 11 I N 3.576 124.136 120.570 -0.018 0.000 2.587 11 I HA 0.043 4.213 4.170 0.001 0.000 0.284 11 I C -1.706 174.428 176.117 0.027 0.000 1.134 11 I CA -1.328 59.957 61.300 -0.025 0.000 1.410 11 I CB 0.498 38.491 38.000 -0.013 0.000 1.392 11 I HN -0.194 nan 8.210 nan 0.000 0.545 12 P HA 0.201 nan 4.420 nan 0.000 0.274 12 P C -0.709 176.698 177.300 0.178 0.000 1.231 12 P CA -0.446 62.710 63.100 0.093 0.000 0.790 12 P CB 1.080 32.830 31.700 0.084 0.000 0.951 13 A N 3.977 126.864 122.820 0.112 0.000 2.304 13 A HA 0.571 4.892 4.320 0.001 0.000 0.271 13 A C -2.117 175.510 177.584 0.072 0.000 1.091 13 A CA -1.427 50.661 52.037 0.085 0.000 0.812 13 A CB -1.223 17.801 19.000 0.040 0.000 1.056 13 A HN 0.420 nan 8.150 nan 0.000 0.489 14 P HA 0.127 nan 4.420 nan 0.000 0.269 14 P C -0.895 176.399 177.300 -0.009 0.000 1.209 14 P CA -0.077 62.995 63.100 -0.047 0.000 0.776 14 P CB 0.425 32.050 31.700 -0.125 0.000 0.876 15 D N 1.722 122.121 120.400 -0.002 0.000 2.422 15 D HA 0.211 4.852 4.640 0.001 0.000 0.227 15 D C 1.048 177.345 176.300 -0.005 0.000 1.190 15 D CA -0.245 53.758 54.000 0.005 0.000 0.905 15 D CB 0.470 41.278 40.800 0.013 0.000 1.034 15 D HN 0.267 nan 8.370 nan 0.000 0.507 16 A N 4.348 127.166 122.820 -0.003 0.000 2.019 16 A HA -0.160 4.160 4.320 0.001 0.000 0.219 16 A C 1.917 179.503 177.584 0.004 0.000 1.164 16 A CA 0.886 52.921 52.037 -0.003 0.000 0.644 16 A CB -0.277 18.722 19.000 -0.002 0.000 0.805 16 A HN 0.600 nan 8.150 nan 0.000 0.449 17 E N 0.514 120.719 120.200 0.008 0.000 2.047 17 E HA -0.145 4.206 4.350 0.001 0.000 0.191 17 E C 2.206 178.816 176.600 0.017 0.000 0.987 17 E CA 1.337 57.744 56.400 0.013 0.000 0.799 17 E CB -0.342 29.366 29.700 0.014 0.000 0.752 17 E HN 0.467 nan 8.360 nan 0.000 0.449 18 A N 0.799 123.626 122.820 0.011 0.000 1.933 18 A HA -0.134 4.187 4.320 0.001 0.000 0.218 18 A C 2.346 179.936 177.584 0.008 0.000 1.175 18 A CA 1.641 53.683 52.037 0.009 0.000 0.628 18 A CB -0.497 18.500 19.000 -0.004 0.000 0.814 18 A HN 0.287 nan 8.150 nan 0.000 0.444 19 M N -0.605 118.996 119.600 0.002 0.000 2.175 19 M HA -0.103 4.378 4.480 0.001 0.000 0.264 19 M C 2.492 178.810 176.300 0.030 0.000 1.063 19 M CA 1.319 56.621 55.300 0.004 0.000 1.119 19 M CB -0.378 32.217 32.600 -0.009 0.000 1.377 19 M HN 0.467 nan 8.290 nan 0.000 0.415 20 A N 0.505 123.343 122.820 0.030 0.000 1.898 20 A HA -0.116 4.204 4.320 0.001 0.000 0.216 20 A C 2.184 179.804 177.584 0.061 0.000 1.181 20 A CA 1.348 53.408 52.037 0.038 0.000 0.620 20 A CB -0.536 18.481 19.000 0.028 0.000 0.819 20 A HN 0.393 nan 8.150 nan 0.000 0.442 21 R N -0.943 119.596 120.500 0.065 0.000 2.081 21 R HA -0.089 4.251 4.340 0.001 0.000 0.235 21 R C 2.261 178.658 176.300 0.162 0.000 1.131 21 R CA 1.807 57.962 56.100 0.093 0.000 0.960 21 R CB -0.658 29.689 30.300 0.078 0.000 0.856 21 R HN 0.526 nan 8.270 nan 0.000 0.436 22 T N 0.660 115.315 114.554 0.169 0.000 2.708 22 T HA -0.201 4.150 4.350 0.001 0.000 0.266 22 T C 1.722 176.603 174.700 0.301 0.000 1.037 22 T CA 1.504 63.790 62.100 0.311 0.000 1.146 22 T CB -0.174 68.765 68.868 0.117 0.000 0.865 22 T HN 0.186 nan 8.240 nan 0.000 0.435 23 Q N 1.179 121.075 119.800 0.159 0.000 2.084 23 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 23 Q C 2.270 178.324 176.000 0.090 0.000 0.978 23 Q CA 1.668 57.539 55.803 0.112 0.000 0.844 23 Q CB -0.301 28.476 28.738 0.065 0.000 0.898 23 Q HN 0.572 nan 8.270 nan 0.000 0.426 24 Q N -1.060 118.794 119.800 0.090 0.000 2.096 24 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 24 Q C 2.111 178.136 176.000 0.043 0.000 0.982 24 Q CA 1.490 57.327 55.803 0.057 0.000 0.850 24 Q CB -0.379 28.395 28.738 0.060 0.000 0.901 24 Q HN 0.613 nan 8.270 nan 0.000 0.422 25 H N 0.565 119.625 119.070 -0.018 0.000 2.353 25 H HA -0.080 4.476 4.556 0.001 0.000 0.300 25 H C 1.957 177.178 175.328 -0.178 0.000 1.090 25 H CA 1.285 57.253 56.048 -0.133 0.000 1.327 25 H CB 0.102 29.714 29.762 -0.250 0.000 1.383 25 H HN 0.225 nan 8.280 nan 0.000 0.508 26 I N 0.794 121.308 120.570 -0.093 0.000 2.315 26 I HA -0.230 3.941 4.170 0.001 0.000 0.248 26 I C 1.923 177.968 176.117 -0.121 0.000 1.117 26 I CA 1.103 62.338 61.300 -0.109 0.000 1.404 26 I CB -0.194 37.848 38.000 0.070 0.000 1.071 26 I HN 0.153 nan 8.210 nan 0.000 0.419 27 D N 0.838 121.192 120.400 -0.077 0.000 2.219 27 D HA -0.103 4.537 4.640 0.001 0.000 0.205 27 D C 2.061 178.301 176.300 -0.100 0.000 0.970 27 D CA 1.274 55.236 54.000 -0.065 0.000 0.851 27 D CB -0.275 40.506 40.800 -0.032 0.000 0.943 27 D HN 0.382 nan 8.370 nan 0.000 0.488 28 G N -0.233 108.471 108.800 -0.160 0.000 2.985 28 G HA2 0.149 4.110 3.960 0.001 0.000 0.209 28 G HA3 0.149 4.110 3.960 0.001 0.000 0.209 28 G C 0.696 175.469 174.900 -0.212 0.000 1.165 28 G CA -0.231 44.766 45.100 -0.171 0.000 0.776 28 G HN 0.154 nan 8.290 nan 0.000 0.541 29 L N 0.052 121.132 121.223 -0.240 0.000 2.472 29 L HA 0.236 4.577 4.340 0.001 0.000 0.260 29 L C 0.648 177.444 176.870 -0.123 0.000 1.209 29 L CA -1.023 53.688 54.840 -0.214 0.000 0.817 29 L CB 0.848 42.779 42.059 -0.212 0.000 1.106 29 L HN -0.058 nan 8.230 nan 0.000 0.479 30 L N 3.479 124.643 121.223 -0.098 0.000 2.450 30 L HA 0.077 4.418 4.340 0.001 0.000 0.256 30 L C -0.035 176.806 176.870 -0.048 0.000 1.374 30 L CA 0.852 55.654 54.840 -0.063 0.000 1.210 30 L CB -1.626 40.403 42.059 -0.050 0.000 1.394 30 L HN 0.636 nan 8.230 nan 0.000 0.438 31 K N 1.916 122.288 120.400 -0.047 0.000 2.736 31 K HA 0.499 4.820 4.320 0.001 0.000 0.290 31 K C -3.097 173.484 176.600 -0.031 0.000 1.033 31 K CA -1.551 54.716 56.287 -0.034 0.000 0.852 31 K CB 0.193 32.675 32.500 -0.031 0.000 1.494 31 K HN -0.193 nan 8.250 nan 0.000 0.378 32 P HA 0.215 nan 4.420 nan 0.000 0.271 32 P C -2.515 174.774 177.300 -0.018 0.000 1.220 32 P CA -0.893 62.196 63.100 -0.018 0.000 0.768 32 P CB 0.016 31.709 31.700 -0.012 0.000 0.848 33 P HA -0.047 nan 4.420 nan 0.000 0.260 33 P C 1.084 178.380 177.300 -0.007 0.000 1.172 33 P CA 1.601 64.691 63.100 -0.016 0.000 0.760 33 P CB 0.016 31.707 31.700 -0.015 0.000 0.773 34 G N 2.938 111.737 108.800 -0.002 0.000 2.189 34 G HA2 -0.340 3.621 3.960 0.001 0.000 0.267 34 G HA3 -0.340 3.621 3.960 0.001 0.000 0.267 34 G C 1.276 176.181 174.900 0.008 0.000 0.975 34 G CA 0.709 45.813 45.100 0.007 0.000 0.644 34 G HN 0.591 nan 8.290 nan 0.000 0.537 35 S N -0.595 115.107 115.700 0.002 0.000 2.447 35 S HA 0.155 4.625 4.470 0.001 0.000 0.233 35 S C 1.923 176.529 174.600 0.009 0.000 1.006 35 S CA 1.181 59.384 58.200 0.004 0.000 0.957 35 S CB -0.108 63.090 63.200 -0.002 0.000 0.773 35 S HN 0.501 nan 8.310 nan 0.000 0.507 36 L N 1.705 122.935 121.223 0.011 0.000 2.645 36 L HA 0.267 4.607 4.340 0.001 0.000 0.234 36 L C 1.944 178.831 176.870 0.028 0.000 1.165 36 L CA 0.014 54.864 54.840 0.017 0.000 0.944 36 L CB -1.242 40.827 42.059 0.016 0.000 1.149 36 L HN 0.586 nan 8.230 nan 0.000 0.446 37 G N 1.173 109.991 108.800 0.031 0.000 2.698 37 G HA2 -0.472 3.488 3.960 0.001 0.000 0.346 37 G HA3 -0.472 3.488 3.960 0.001 0.000 0.346 37 G C 0.999 175.936 174.900 0.061 0.000 1.287 37 G CA 0.989 46.115 45.100 0.044 0.000 0.990 37 G HN 0.376 nan 8.290 nan 0.000 0.545 38 R N -0.468 120.087 120.500 0.091 0.000 2.237 38 R HA 0.162 4.503 4.340 0.001 0.000 0.219 38 R C 2.626 178.982 176.300 0.095 0.000 1.080 38 R CA 1.087 57.270 56.100 0.139 0.000 0.995 38 R CB -0.401 30.061 30.300 0.270 0.000 0.875 38 R HN 0.358 nan 8.270 nan 0.000 0.462 39 L N 0.854 122.102 121.223 0.042 0.000 2.141 39 L HA -0.117 4.224 4.340 0.001 0.000 0.209 39 L C 1.524 178.414 176.870 0.034 0.000 1.094 39 L CA 1.773 56.616 54.840 0.004 0.000 0.763 39 L CB -0.197 41.863 42.059 0.001 0.000 0.908 39 L HN 0.192 nan 8.230 nan 0.000 0.437 40 E N -1.343 118.886 120.200 0.049 0.000 2.047 40 E HA -0.190 4.161 4.350 0.001 0.000 0.191 40 E C 1.981 178.618 176.600 0.061 0.000 0.987 40 E CA 1.695 58.132 56.400 0.063 0.000 0.799 40 E CB -0.309 29.423 29.700 0.053 0.000 0.752 40 E HN 0.627 nan 8.360 nan 0.000 0.449 41 T N 0.387 114.977 114.554 0.060 0.000 2.867 41 T HA -0.129 4.221 4.350 0.001 0.000 0.268 41 T C 1.972 176.704 174.700 0.053 0.000 1.057 41 T CA 0.689 62.822 62.100 0.056 0.000 1.136 41 T CB -0.198 68.708 68.868 0.063 0.000 0.874 41 T HN 0.013 nan 8.240 nan 0.000 0.466 42 L N 1.858 123.119 121.223 0.064 0.000 2.056 42 L HA 0.304 4.644 4.340 0.001 0.000 0.207 42 L C 2.836 179.709 176.870 0.005 0.000 1.078 42 L CA 1.695 56.565 54.840 0.050 0.000 0.749 42 L CB -1.345 40.724 42.059 0.016 0.000 0.901 42 L HN 0.342 nan 8.230 nan 0.000 0.433 43 A N -1.155 121.666 122.820 0.000 0.000 1.902 43 A HA -0.142 4.178 4.320 0.001 0.000 0.217 43 A C 2.264 179.793 177.584 -0.092 0.000 1.181 43 A CA 1.994 54.001 52.037 -0.051 0.000 0.623 43 A CB -1.070 17.945 19.000 0.025 0.000 0.818 43 A HN 0.304 nan 8.150 nan 0.000 0.443 44 V N -0.002 119.898 119.914 -0.023 0.000 2.358 44 V HA -0.296 3.825 4.120 0.001 0.000 0.246 44 V C 2.707 178.774 176.094 -0.045 0.000 1.047 44 V CA 2.229 64.514 62.300 -0.025 0.000 1.035 44 V CB -0.772 31.061 31.823 0.017 0.000 0.658 44 V HN 0.780 nan 8.190 nan 0.000 0.452 45 Q N -0.197 119.584 119.800 -0.031 0.000 2.061 45 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 45 Q C 2.285 178.250 176.000 -0.059 0.000 0.984 45 Q CA 1.999 57.776 55.803 -0.044 0.000 0.846 45 Q CB -0.186 28.542 28.738 -0.017 0.000 0.902 45 Q HN 0.604 nan 8.270 nan 0.000 0.421 46 L N 0.250 121.441 121.223 -0.052 0.000 2.042 46 L HA -0.192 4.149 4.340 0.001 0.000 0.210 46 L C 2.627 179.452 176.870 -0.075 0.000 1.076 46 L CA 1.057 55.867 54.840 -0.051 0.000 0.749 46 L CB -0.678 41.344 42.059 -0.062 0.000 0.893 46 L HN 0.318 nan 8.230 nan 0.000 0.432 47 A N 0.266 123.010 122.820 -0.127 0.000 1.978 47 A HA -0.158 4.163 4.320 0.001 0.000 0.220 47 A C 2.280 179.823 177.584 -0.068 0.000 1.170 47 A CA 1.776 53.730 52.037 -0.137 0.000 0.636 47 A CB -1.121 17.769 19.000 -0.183 0.000 0.810 47 A HN 0.475 nan 8.150 nan 0.000 0.448 48 G N -1.396 107.368 108.800 -0.059 0.000 2.744 48 G HA2 0.213 4.174 3.960 0.001 0.000 0.211 48 G HA3 0.213 4.174 3.960 0.001 0.000 0.211 48 G C 0.643 175.530 174.900 -0.023 0.000 1.143 48 G CA -0.134 44.939 45.100 -0.045 0.000 0.788 48 G HN 0.475 nan 8.290 nan 0.000 0.534 49 M N 1.069 120.673 119.600 0.006 0.000 2.156 49 M HA 0.193 4.674 4.480 0.001 0.000 0.345 49 M C -1.598 174.781 176.300 0.131 0.000 1.398 49 M CA -1.659 53.719 55.300 0.130 0.000 1.148 49 M CB 1.828 34.536 32.600 0.179 0.000 1.663 49 M HN -0.148 nan 8.290 nan 0.000 0.464 50 P HA -0.170 nan 4.420 nan 0.000 0.217 50 P C 1.300 178.639 177.300 0.065 0.000 1.148 50 P CA 1.331 64.485 63.100 0.090 0.000 0.834 50 P CB 0.066 31.821 31.700 0.092 0.000 0.783 51 G N -1.082 107.766 108.800 0.079 0.000 2.598 51 G HA2 -0.125 3.835 3.960 0.001 0.000 0.215 51 G HA3 -0.125 3.835 3.960 0.001 0.000 0.215 51 G C 1.101 176.025 174.900 0.039 0.000 1.131 51 G CA 0.127 45.256 45.100 0.050 0.000 0.785 51 G HN 0.272 nan 8.290 nan 0.000 0.539 52 L N 0.066 121.314 121.223 0.042 0.000 2.628 52 L HA 0.162 4.503 4.340 0.001 0.000 0.229 52 L C 0.382 177.255 176.870 0.005 0.000 1.137 52 L CA -0.302 54.549 54.840 0.018 0.000 0.909 52 L CB -0.255 41.811 42.059 0.012 0.000 1.137 52 L HN 0.101 nan 8.230 nan 0.000 0.470 53 N N 0.981 119.688 118.700 0.011 0.000 2.740 53 N HA -0.203 4.537 4.740 0.001 0.000 0.248 53 N C 1.069 176.582 175.510 0.004 0.000 1.062 53 N CA 1.006 54.061 53.050 0.007 0.000 0.704 53 N CB -1.646 36.843 38.487 0.003 0.000 0.968 53 N HN 0.591 nan 8.380 nan 0.000 0.547 54 G N -2.007 106.792 108.800 -0.002 0.000 2.155 54 G HA2 -0.289 3.671 3.960 0.001 0.000 0.257 54 G HA3 -0.289 3.671 3.960 0.001 0.000 0.257 54 G C 0.090 174.966 174.900 -0.040 0.000 0.983 54 G CA 1.133 46.226 45.100 -0.012 0.000 0.676 54 G HN 1.024 nan 8.290 nan 0.000 0.528 55 T N 0.413 114.930 114.554 -0.063 0.000 2.932 55 T HA 0.611 4.962 4.350 0.001 0.000 0.318 55 T C -3.063 171.537 174.700 -0.168 0.000 1.265 55 T CA -0.725 61.291 62.100 -0.140 0.000 1.036 55 T CB 2.635 71.518 68.868 0.026 0.000 1.209 55 T HN 0.017 nan 8.240 nan 0.000 0.484 56 P HA 0.256 nan 4.420 nan 0.000 0.271 56 P C -1.209 176.091 177.300 -0.000 0.000 1.233 56 P CA 0.085 63.044 63.100 -0.236 0.000 0.764 56 P CB 0.233 31.675 31.700 -0.431 0.000 0.825 57 Q N 1.417 121.220 119.800 0.006 0.000 2.522 57 Q HA 0.668 5.009 4.340 0.001 0.000 0.285 57 Q C -1.980 174.016 176.000 -0.007 0.000 0.982 57 Q CA -1.150 54.667 55.803 0.023 0.000 0.805 57 Q CB 1.408 30.143 28.738 -0.005 0.000 1.457 57 Q HN 0.102 nan 8.270 nan 0.000 0.394 58 V N 1.307 121.212 119.914 -0.015 0.000 2.577 58 V HA 0.683 4.804 4.120 0.001 0.000 0.303 58 V C 0.101 176.170 176.094 -0.042 0.000 1.042 58 V CA 0.191 62.473 62.300 -0.030 0.000 0.872 58 V CB 1.229 33.039 31.823 -0.022 0.000 0.998 58 V HN 0.990 nan 8.190 nan 0.000 0.423 59 G N 3.179 111.944 108.800 -0.058 0.000 3.387 59 G HA2 0.322 4.283 3.960 0.001 0.000 0.195 59 G HA3 0.322 4.283 3.960 0.001 0.000 0.195 59 G C -0.062 174.798 174.900 -0.067 0.000 1.853 59 G CA -0.168 44.897 45.100 -0.059 0.000 0.879 59 G HN 0.546 nan 8.290 nan 0.000 0.651 60 E N 0.803 120.953 120.200 -0.082 0.000 2.373 60 E HA 0.412 4.763 4.350 0.001 0.000 0.263 60 E C -0.649 175.873 176.600 -0.130 0.000 1.073 60 E CA 0.188 56.537 56.400 -0.084 0.000 0.894 60 E CB 1.512 31.167 29.700 -0.074 0.000 1.008 60 E HN 0.241 nan 8.360 nan 0.000 0.420 61 K N 0.216 120.555 120.400 -0.102 0.000 2.371 61 K HA 0.743 5.063 4.320 0.001 0.000 0.251 61 K C -1.064 175.494 176.600 -0.070 0.000 0.934 61 K CA -0.723 55.493 56.287 -0.118 0.000 0.798 61 K CB 2.306 34.770 32.500 -0.061 0.000 1.204 61 K HN 0.509 nan 8.250 nan 0.000 0.427 62 A N 1.547 124.322 122.820 -0.075 0.000 2.486 62 A HA 0.635 4.956 4.320 0.001 0.000 0.300 62 A C -1.381 176.302 177.584 0.166 0.000 1.048 62 A CA -0.701 51.392 52.037 0.093 0.000 0.696 62 A CB 1.452 20.568 19.000 0.193 0.000 1.278 62 A HN 0.368 nan 8.150 nan 0.000 0.405 63 V N 2.524 122.554 119.914 0.192 0.000 2.384 63 V HA 0.428 4.548 4.120 0.001 0.000 0.287 63 V C -0.929 175.308 176.094 0.239 0.000 1.020 63 V CA -0.408 62.004 62.300 0.187 0.000 0.850 63 V CB 1.190 33.083 31.823 0.117 0.000 0.987 63 V HN 0.698 nan 8.190 nan 0.000 0.436 64 L N 6.071 127.440 121.223 0.243 0.000 2.265 64 L HA 0.503 4.844 4.340 0.001 0.000 0.289 64 L C -0.124 176.834 176.870 0.147 0.000 1.033 64 L CA 0.058 55.037 54.840 0.231 0.000 0.814 64 L CB 1.716 43.908 42.059 0.222 0.000 1.203 64 L HN 0.414 nan 8.230 nan 0.000 0.423 65 V N 4.793 124.781 119.914 0.123 0.000 2.328 65 V HA 0.426 4.547 4.120 0.001 0.000 0.278 65 V C 0.151 176.281 176.094 0.060 0.000 1.021 65 V CA -0.680 61.669 62.300 0.083 0.000 0.838 65 V CB 1.286 33.150 31.823 0.070 0.000 0.999 65 V HN 0.566 nan 8.190 nan 0.000 0.447 66 M N 4.564 124.197 119.600 0.054 0.000 2.108 66 M HA 0.375 4.855 4.480 0.001 0.000 0.354 66 M C -0.471 175.859 176.300 0.050 0.000 1.229 66 M CA -0.080 55.244 55.300 0.040 0.000 1.081 66 M CB 0.518 33.145 32.600 0.044 0.000 1.606 66 M HN 0.545 nan 8.290 nan 0.000 0.467 67 C N 2.952 122.274 119.300 0.036 0.000 2.382 67 C HA 1.013 5.473 4.460 0.001 0.000 0.327 67 C C 0.332 175.348 174.990 0.043 0.000 1.250 67 C CA -0.663 58.380 59.018 0.042 0.000 1.707 67 C CB 0.794 28.548 27.740 0.023 0.000 2.272 67 C HN 0.992 nan 8.230 nan 0.000 0.506 68 A N 2.342 125.195 122.820 0.056 0.000 2.597 68 A HA 0.718 5.039 4.320 0.001 0.000 0.292 68 A C -1.876 175.693 177.584 -0.024 0.000 1.057 68 A CA -0.453 51.600 52.037 0.027 0.000 0.674 68 A CB 0.941 19.978 19.000 0.061 0.000 1.278 68 A HN 0.743 nan 8.150 nan 0.000 0.416 69 D N 0.500 120.850 120.400 -0.083 0.000 2.326 69 D HA 0.542 5.183 4.640 0.001 0.000 0.248 69 D C -0.947 175.176 176.300 -0.294 0.000 1.001 69 D CA 0.041 53.996 54.000 -0.074 0.000 0.961 69 D CB 0.985 41.750 40.800 -0.059 0.000 1.183 69 D HN 0.543 nan 8.370 nan 0.000 0.502 70 H N -0.478 118.593 119.070 0.003 0.000 2.600 70 H HA 0.252 4.808 4.556 0.001 0.000 0.357 70 H C 0.884 176.247 175.328 0.059 0.000 1.106 70 H CA -0.622 55.425 56.048 -0.001 0.000 1.193 70 H CB 2.197 31.976 29.762 0.029 0.000 1.594 70 H HN 0.579 nan 8.280 nan 0.000 0.526 71 G N 1.541 110.400 108.800 0.099 0.000 2.443 71 G HA2 -0.194 3.767 3.960 0.001 0.000 0.219 71 G HA3 -0.194 3.767 3.960 0.001 0.000 0.219 71 G C 1.416 176.410 174.900 0.157 0.000 1.131 71 G CA 0.544 45.710 45.100 0.110 0.000 0.775 71 G HN 0.459 nan 8.290 nan 0.000 0.547 72 V N -0.126 119.878 119.914 0.150 0.000 3.186 72 V HA -0.038 4.083 4.120 0.001 0.000 0.270 72 V C 2.002 178.172 176.094 0.126 0.000 1.149 72 V CA 1.303 63.665 62.300 0.104 0.000 1.160 72 V CB -0.426 31.434 31.823 0.061 0.000 0.758 72 V HN 0.637 nan 8.190 nan 0.000 0.516 73 W N 0.788 122.108 121.300 0.033 0.000 2.392 73 W HA -0.147 4.514 4.660 0.001 0.000 0.279 73 W C 1.874 178.401 176.519 0.013 0.000 1.225 73 W CA 1.580 58.939 57.345 0.024 0.000 1.233 73 W CB -0.000 29.485 29.460 0.042 0.000 1.122 73 W HN 0.353 nan 8.180 nan 0.000 0.561 74 D N 0.241 120.742 120.400 0.169 0.000 2.310 74 D HA -0.146 4.495 4.640 0.001 0.000 0.212 74 D C 1.413 177.642 176.300 -0.120 0.000 0.965 74 D CA 1.019 55.038 54.000 0.033 0.000 0.879 74 D CB -0.241 40.631 40.800 0.121 0.000 0.921 74 D HN 0.319 nan 8.370 nan 0.000 0.510 75 E N 0.097 120.224 120.200 -0.121 0.000 2.494 75 E HA 0.097 4.447 4.350 0.001 0.000 0.193 75 E C 1.235 177.720 176.600 -0.190 0.000 1.074 75 E CA 0.095 56.422 56.400 -0.122 0.000 0.867 75 E CB -0.017 29.638 29.700 -0.074 0.000 0.924 75 E HN 0.265 nan 8.360 nan 0.000 0.502 76 G N 1.603 110.202 108.800 -0.335 0.000 2.246 76 G HA2 -0.306 3.655 3.960 0.001 0.000 0.273 76 G HA3 -0.306 3.655 3.960 0.001 0.000 0.273 76 G C 0.933 175.668 174.900 -0.274 0.000 1.055 76 G CA 0.538 45.420 45.100 -0.363 0.000 0.851 76 G HN 0.331 nan 8.290 nan 0.000 0.500 77 V N -3.897 115.857 119.914 -0.266 0.000 3.649 77 V HA 0.743 4.864 4.120 0.001 0.000 0.275 77 V C 1.025 177.037 176.094 -0.137 0.000 1.281 77 V CA 0.955 63.160 62.300 -0.159 0.000 1.143 77 V CB 0.126 31.888 31.823 -0.103 0.000 0.892 77 V HN 1.844 nan 8.190 nan 0.000 0.441 78 A N -0.570 122.121 122.820 -0.215 0.000 2.398 78 A HA 0.726 5.047 4.320 0.001 0.000 0.301 78 A C 0.180 177.724 177.584 -0.068 0.000 1.041 78 A CA 0.242 52.235 52.037 -0.074 0.000 0.711 78 A CB 2.181 21.247 19.000 0.109 0.000 1.240 78 A HN 0.315 nan 8.150 nan 0.000 0.420 79 V N 1.927 121.849 119.914 0.013 0.000 2.788 79 V HA 0.031 4.152 4.120 0.001 0.000 0.251 79 V C 0.907 177.077 176.094 0.127 0.000 1.068 79 V CA 1.912 64.232 62.300 0.033 0.000 1.090 79 V CB -0.164 31.670 31.823 0.019 0.000 0.710 79 V HN 0.786 nan 8.190 nan 0.000 0.467 80 S N 3.619 119.427 115.700 0.181 0.000 2.531 80 S HA 0.299 4.769 4.470 0.001 0.000 0.279 80 S C -2.339 172.470 174.600 0.348 0.000 1.305 80 S CA -0.684 57.638 58.200 0.203 0.000 1.058 80 S CB 0.871 64.163 63.200 0.152 0.000 0.899 80 S HN 0.501 nan 8.310 nan 0.000 0.493 81 P HA 0.071 nan 4.420 nan 0.000 0.269 81 P C 0.517 177.765 177.300 -0.087 0.000 1.209 81 P CA -0.288 62.947 63.100 0.225 0.000 0.776 81 P CB 0.758 32.524 31.700 0.109 0.000 0.876 82 K N 1.957 121.971 120.400 -0.642 0.000 2.113 82 K HA -0.150 4.171 4.320 0.001 0.000 0.208 82 K C 1.905 178.276 176.600 -0.382 0.000 1.047 82 K CA 1.461 57.220 56.287 -0.880 0.000 0.928 82 K CB -0.406 31.301 32.500 -1.322 0.000 0.716 82 K HN 0.409 nan 8.250 nan 0.000 0.446 83 I N 0.589 121.002 120.570 -0.261 0.000 2.399 83 I HA -0.290 3.881 4.170 0.001 0.000 0.254 83 I C 1.999 178.063 176.117 -0.089 0.000 1.146 83 I CA 0.806 62.021 61.300 -0.142 0.000 1.412 83 I CB -0.397 37.547 38.000 -0.092 0.000 1.076 83 I HN -0.026 nan 8.210 nan 0.000 0.432 84 V N 0.944 120.816 119.914 -0.071 0.000 2.453 84 V HA -0.318 3.803 4.120 0.001 0.000 0.252 84 V C 2.514 178.593 176.094 -0.025 0.000 1.068 84 V CA 2.527 64.811 62.300 -0.028 0.000 1.070 84 V CB -1.162 30.663 31.823 0.003 0.000 0.664 84 V HN 0.523 nan 8.190 nan 0.000 0.461 85 T N 0.491 115.019 114.554 -0.044 0.000 2.652 85 T HA -0.207 4.144 4.350 0.001 0.000 0.267 85 T C 2.076 176.763 174.700 -0.021 0.000 1.039 85 T CA 1.811 63.898 62.100 -0.022 0.000 1.153 85 T CB -0.469 68.381 68.868 -0.029 0.000 0.863 85 T HN 0.607 nan 8.240 nan 0.000 0.428 86 A N 0.804 123.601 122.820 -0.038 0.000 1.930 86 A HA 0.020 4.341 4.320 0.001 0.000 0.217 86 A C 2.309 179.880 177.584 -0.021 0.000 1.175 86 A CA 1.089 53.107 52.037 -0.031 0.000 0.627 86 A CB -0.750 18.225 19.000 -0.041 0.000 0.815 86 A HN 0.530 nan 8.150 nan 0.000 0.443 87 I N -0.878 119.679 120.570 -0.021 0.000 2.202 87 I HA -0.247 3.923 4.170 0.001 0.000 0.242 87 I C 2.708 178.822 176.117 -0.005 0.000 1.091 87 I CA 1.168 62.460 61.300 -0.013 0.000 1.368 87 I CB -0.341 37.653 38.000 -0.011 0.000 1.058 87 I HN 0.292 nan 8.210 nan 0.000 0.410 88 Q N 0.595 120.394 119.800 -0.001 0.000 2.167 88 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 88 Q C 2.385 178.389 176.000 0.006 0.000 0.970 88 Q CA 1.685 57.491 55.803 0.006 0.000 0.855 88 Q CB -0.320 28.426 28.738 0.013 0.000 0.911 88 Q HN 0.564 nan 8.270 nan 0.000 0.438 89 A N 0.744 123.565 122.820 0.003 0.000 1.902 89 A HA -0.094 4.227 4.320 0.001 0.000 0.217 89 A C 2.295 179.879 177.584 0.000 0.000 1.181 89 A CA 1.873 53.911 52.037 0.003 0.000 0.623 89 A CB -0.641 18.359 19.000 -0.001 0.000 0.818 89 A HN 0.364 nan 8.150 nan 0.000 0.443 90 A N 0.215 123.033 122.820 -0.003 0.000 1.902 90 A HA -0.182 4.138 4.320 0.001 0.000 0.217 90 A C 1.886 179.469 177.584 -0.002 0.000 1.181 90 A CA 1.712 53.747 52.037 -0.004 0.000 0.623 90 A CB -0.620 18.376 19.000 -0.007 0.000 0.818 90 A HN 0.536 nan 8.150 nan 0.000 0.443 91 N N -0.248 118.452 118.700 -0.000 0.000 2.223 91 N HA -0.113 4.628 4.740 0.001 0.000 0.185 91 N C 1.628 177.139 175.510 0.001 0.000 1.016 91 N CA 1.309 54.360 53.050 0.001 0.000 0.863 91 N CB -0.387 38.102 38.487 0.003 0.000 0.983 91 N HN 0.396 nan 8.380 nan 0.000 0.429 92 M N 0.470 120.071 119.600 0.003 0.000 2.149 92 M HA -0.101 4.380 4.480 0.001 0.000 0.261 92 M C 2.034 178.332 176.300 -0.003 0.000 1.064 92 M CA 1.450 56.752 55.300 0.004 0.000 1.102 92 M CB -1.477 31.128 32.600 0.009 0.000 1.369 92 M HN 0.265 nan 8.290 nan 0.000 0.408 93 T N -2.008 112.544 114.554 -0.003 0.000 3.035 93 T HA -0.023 4.327 4.350 0.001 0.000 0.268 93 T C 1.900 176.595 174.700 -0.008 0.000 1.109 93 T CA 1.443 63.539 62.100 -0.007 0.000 1.119 93 T CB -0.499 68.367 68.868 -0.004 0.000 0.900 93 T HN 0.484 nan 8.240 nan 0.000 0.503 94 R N 0.792 121.289 120.500 -0.006 0.000 2.300 94 R HA 0.608 4.949 4.340 0.001 0.000 0.199 94 R C 2.084 178.381 176.300 -0.006 0.000 0.920 94 R CA 0.861 56.958 56.100 -0.005 0.000 1.046 94 R CB -1.287 29.011 30.300 -0.003 0.000 0.984 94 R HN 1.124 nan 8.270 nan 0.000 0.493 95 G N -0.224 108.572 108.800 -0.007 0.000 2.147 95 G HA2 -0.296 3.665 3.960 0.001 0.000 0.244 95 G HA3 -0.296 3.665 3.960 0.001 0.000 0.244 95 G C 0.986 175.884 174.900 -0.003 0.000 1.005 95 G CA 1.386 46.482 45.100 -0.007 0.000 0.713 95 G HN 1.163 nan 8.290 nan 0.000 0.515 96 T N -2.145 112.408 114.554 -0.000 0.000 3.040 96 T HA 0.383 4.734 4.350 0.001 0.000 0.250 96 T C 1.370 176.073 174.700 0.004 0.000 1.058 96 T CA 1.175 63.276 62.100 0.002 0.000 0.988 96 T CB 0.348 69.217 68.868 0.002 0.000 0.993 96 T HN 1.236 nan 8.240 nan 0.000 0.519 97 T N -1.190 113.367 114.554 0.005 0.000 2.788 97 T HA 0.554 4.905 4.350 0.001 0.000 0.280 97 T C 1.810 176.515 174.700 0.008 0.000 0.984 97 T CA -0.060 62.045 62.100 0.008 0.000 0.972 97 T CB 0.937 69.812 68.868 0.011 0.000 1.039 97 T HN 0.090 nan 8.240 nan 0.000 0.530 98 G N -0.385 108.420 108.800 0.010 0.000 2.446 98 G HA2 -0.186 3.774 3.960 0.001 0.000 0.217 98 G HA3 -0.186 3.774 3.960 0.001 0.000 0.217 98 G C 1.521 176.426 174.900 0.008 0.000 1.168 98 G CA 0.850 45.954 45.100 0.008 0.000 0.771 98 G HN 0.705 nan 8.290 nan 0.000 0.551 99 V N 0.275 120.197 119.914 0.013 0.000 2.515 99 V HA -0.164 3.957 4.120 0.001 0.000 0.250 99 V C 2.882 178.984 176.094 0.013 0.000 1.058 99 V CA 2.124 64.434 62.300 0.017 0.000 1.064 99 V CB -0.642 31.198 31.823 0.028 0.000 0.675 99 V HN 0.489 nan 8.190 nan 0.000 0.461 100 C N -0.750 118.555 119.300 0.009 0.000 2.432 100 C HA -0.104 4.357 4.460 0.001 0.000 0.277 100 C C 2.632 177.623 174.990 0.001 0.000 1.249 100 C CA 1.265 60.284 59.018 0.002 0.000 1.725 100 C CB -0.951 26.789 27.740 -0.001 0.000 2.028 100 C HN 0.493 nan 8.230 nan 0.000 0.477 101 V N 0.966 120.881 119.914 0.002 0.000 2.343 101 V HA -0.198 3.922 4.120 0.001 0.000 0.247 101 V C 2.293 178.388 176.094 0.003 0.000 1.051 101 V CA 1.822 64.123 62.300 0.002 0.000 1.036 101 V CB -0.582 31.243 31.823 0.003 0.000 0.654 101 V HN 0.553 nan 8.190 nan 0.000 0.451 102 L N -0.137 121.089 121.223 0.004 0.000 2.156 102 L HA -0.064 4.277 4.340 0.001 0.000 0.208 102 L C 2.682 179.557 176.870 0.009 0.000 1.095 102 L CA 1.227 56.071 54.840 0.006 0.000 0.770 102 L CB -0.762 41.300 42.059 0.004 0.000 0.914 102 L HN 0.353 nan 8.230 nan 0.000 0.439 103 A N 0.341 123.166 122.820 0.009 0.000 1.898 103 A HA -0.118 4.202 4.320 0.001 0.000 0.216 103 A C 2.567 180.152 177.584 0.002 0.000 1.181 103 A CA 1.555 53.598 52.037 0.010 0.000 0.620 103 A CB -0.617 18.389 19.000 0.010 0.000 0.819 103 A HN 0.361 nan 8.150 nan 0.000 0.442 104 A N -1.138 121.681 122.820 -0.002 0.000 1.940 104 A HA -0.203 4.118 4.320 0.001 0.000 0.219 104 A C 2.108 179.691 177.584 -0.002 0.000 1.176 104 A CA 1.682 53.716 52.037 -0.005 0.000 0.631 104 A CB -0.476 18.520 19.000 -0.005 0.000 0.814 104 A HN 0.496 nan 8.150 nan 0.000 0.446 105 Q N -0.741 119.060 119.800 0.001 0.000 2.124 105 Q HA -0.085 4.255 4.340 0.001 0.000 0.202 105 Q C 2.113 178.115 176.000 0.003 0.000 0.977 105 Q CA 1.571 57.376 55.803 0.003 0.000 0.850 105 Q CB -0.492 28.249 28.738 0.005 0.000 0.901 105 Q HN 0.665 nan 8.270 nan 0.000 0.429 106 A N -0.645 122.177 122.820 0.004 0.000 2.251 106 A HA 0.351 4.671 4.320 0.001 0.000 0.209 106 A C 1.323 178.907 177.584 -0.001 0.000 1.187 106 A CA 0.801 52.841 52.037 0.004 0.000 0.823 106 A CB -0.105 18.901 19.000 0.010 0.000 0.846 106 A HN 0.386 nan 8.150 nan 0.000 0.486 107 G N -1.620 107.178 108.800 -0.004 0.000 2.176 107 G HA2 0.095 4.055 3.960 0.001 0.000 0.252 107 G HA3 0.095 4.055 3.960 0.001 0.000 0.252 107 G C 0.296 175.189 174.900 -0.012 0.000 1.024 107 G CA 0.480 45.575 45.100 -0.008 0.000 0.755 107 G HN 1.575 nan 8.290 nan 0.000 0.507 108 A N -1.033 121.783 122.820 -0.008 0.000 2.306 108 A HA 1.019 5.339 4.320 0.001 0.000 0.330 108 A C 0.292 177.868 177.584 -0.012 0.000 1.146 108 A CA 0.714 52.747 52.037 -0.007 0.000 0.827 108 A CB 1.107 20.111 19.000 0.006 0.000 1.178 108 A HN 1.696 nan 8.150 nan 0.000 0.490 109 K N 0.390 120.782 120.400 -0.014 0.000 2.130 109 K HA 0.663 4.983 4.320 0.001 0.000 0.268 109 K C -0.736 175.814 176.600 -0.082 0.000 0.983 109 K CA -0.510 55.735 56.287 -0.069 0.000 0.893 109 K CB 1.276 33.721 32.500 -0.091 0.000 1.066 109 K HN 0.891 nan 8.250 nan 0.000 0.450 110 V N 4.009 123.838 119.914 -0.143 0.000 2.427 110 V HA 0.337 4.458 4.120 0.001 0.000 0.286 110 V C -0.431 175.527 176.094 -0.227 0.000 1.034 110 V CA -0.850 61.399 62.300 -0.085 0.000 0.893 110 V CB 1.091 32.896 31.823 -0.031 0.000 0.982 110 V HN 0.909 nan 8.190 nan 0.000 0.452 111 H N 3.446 122.574 119.070 0.096 0.000 2.511 111 H HA 0.442 4.999 4.556 0.001 0.000 0.328 111 H C -0.818 174.557 175.328 0.079 0.000 1.044 111 H CA -0.405 55.712 56.048 0.116 0.000 1.212 111 H CB 2.062 31.951 29.762 0.212 0.000 1.428 111 H HN 0.394 nan 8.280 nan 0.000 0.483 112 V N 6.385 126.368 119.914 0.114 0.000 2.383 112 V HA 0.274 4.395 4.120 0.001 0.000 0.275 112 V C 0.560 176.673 176.094 0.033 0.000 1.036 112 V CA -0.435 61.902 62.300 0.062 0.000 0.889 112 V CB 0.884 32.725 31.823 0.030 0.000 0.985 112 V HN 0.551 nan 8.190 nan 0.000 0.459 113 I N 3.760 124.333 120.570 0.005 0.000 2.406 113 I HA 0.379 4.549 4.170 0.001 0.000 0.290 113 I C -0.546 175.539 176.117 -0.052 0.000 0.999 113 I CA -0.477 60.784 61.300 -0.064 0.000 1.124 113 I CB 1.963 39.886 38.000 -0.128 0.000 1.289 113 I HN 0.501 nan 8.210 nan 0.000 0.441 114 D N 6.290 126.650 120.400 -0.066 0.000 2.347 114 D HA 0.213 4.854 4.640 0.001 0.000 0.235 114 D C 0.539 176.789 176.300 -0.084 0.000 1.149 114 D CA -0.312 53.655 54.000 -0.055 0.000 0.850 114 D CB 1.665 42.433 40.800 -0.052 0.000 1.061 114 D HN 0.363 nan 8.370 nan 0.000 0.487 115 V N 1.488 121.362 119.914 -0.067 0.000 3.427 115 V HA 0.591 4.711 4.120 0.001 0.000 0.305 115 V C 0.913 176.908 176.094 -0.164 0.000 1.412 115 V CA 0.282 62.511 62.300 -0.119 0.000 1.086 115 V CB 0.295 32.078 31.823 -0.067 0.000 0.964 115 V HN 0.640 nan 8.190 nan 0.000 0.439 116 G N 0.684 109.451 108.800 -0.055 0.000 4.154 116 G HA2 0.181 4.142 3.960 0.001 0.000 0.228 116 G HA3 0.181 4.142 3.960 0.001 0.000 0.228 116 G C -0.417 174.521 174.900 0.063 0.000 2.157 116 G CA -0.583 44.534 45.100 0.028 0.000 1.088 116 G HN 0.323 nan 8.290 nan 0.000 0.506 117 I N 0.923 121.495 120.570 0.003 0.000 2.529 117 I HA 0.152 4.323 4.170 0.001 0.000 0.284 117 I C 0.085 176.192 176.117 -0.017 0.000 1.082 117 I CA -0.221 61.074 61.300 -0.010 0.000 1.406 117 I CB 1.173 39.160 38.000 -0.021 0.000 1.405 117 I HN 0.047 nan 8.210 nan 0.000 0.548 118 D N 6.375 126.756 120.400 -0.032 0.000 2.619 118 D HA 0.539 5.180 4.640 0.001 0.000 0.224 118 D C -0.452 175.818 176.300 -0.050 0.000 1.133 118 D CA 0.185 54.162 54.000 -0.038 0.000 1.017 118 D CB 0.022 40.789 40.800 -0.054 0.000 1.077 118 D HN 0.643 nan 8.370 nan 0.000 0.503 119 A N 2.182 124.978 122.820 -0.039 0.000 2.483 119 A HA 0.398 4.719 4.320 0.001 0.000 0.294 119 A C -0.568 176.997 177.584 -0.031 0.000 1.077 119 A CA -0.851 51.163 52.037 -0.039 0.000 0.633 119 A CB 0.626 19.600 19.000 -0.044 0.000 1.318 119 A HN 0.241 nan 8.150 nan 0.000 0.455 120 E N 0.655 120.838 120.200 -0.028 0.000 2.404 120 E HA 0.347 4.698 4.350 0.001 0.000 0.261 120 E C -2.204 174.381 176.600 -0.026 0.000 1.074 120 E CA -1.254 55.132 56.400 -0.025 0.000 0.917 120 E CB 0.036 29.724 29.700 -0.021 0.000 0.965 120 E HN 0.331 nan 8.360 nan 0.000 0.433 121 P HA -0.016 nan 4.420 nan 0.000 0.266 121 P C -0.756 176.531 177.300 -0.022 0.000 1.195 121 P CA 0.607 63.691 63.100 -0.027 0.000 0.768 121 P CB 0.363 32.047 31.700 -0.027 0.000 0.838 122 I N 4.907 125.464 120.570 -0.021 0.000 2.339 122 I HA 0.271 4.442 4.170 0.001 0.000 0.290 122 I C -2.058 174.052 176.117 -0.013 0.000 0.994 122 I CA -2.546 58.745 61.300 -0.016 0.000 1.191 122 I CB 1.373 39.364 38.000 -0.015 0.000 1.343 122 I HN 0.159 nan 8.210 nan 0.000 0.458 123 P HA 0.129 nan 4.420 nan 0.000 0.268 123 P C 0.856 178.154 177.300 -0.003 0.000 1.205 123 P CA 0.536 63.632 63.100 -0.006 0.000 0.771 123 P CB 0.746 32.443 31.700 -0.005 0.000 0.858 124 G N 0.862 109.663 108.800 0.002 0.000 2.241 124 G HA2 -0.208 3.752 3.960 0.001 0.000 0.244 124 G HA3 -0.208 3.752 3.960 0.001 0.000 0.244 124 G C 0.053 174.960 174.900 0.011 0.000 0.998 124 G CA -0.093 45.011 45.100 0.007 0.000 0.621 124 G HN 0.543 nan 8.290 nan 0.000 0.519 125 V N 1.918 121.834 119.914 0.002 0.000 2.509 125 V HA 0.526 4.647 4.120 0.001 0.000 0.284 125 V C 1.158 177.245 176.094 -0.011 0.000 1.047 125 V CA -0.672 61.628 62.300 -0.001 0.000 0.952 125 V CB 1.804 33.620 31.823 -0.011 0.000 0.988 125 V HN 0.306 nan 8.190 nan 0.000 0.469 126 V N 4.496 124.400 119.914 -0.017 0.000 2.529 126 V HA 0.069 4.189 4.120 0.001 0.000 0.292 126 V C 0.604 176.641 176.094 -0.095 0.000 1.028 126 V CA -0.085 62.179 62.300 -0.061 0.000 1.074 126 V CB 0.605 32.346 31.823 -0.137 0.000 0.958 126 V HN 0.878 nan 8.190 nan 0.000 0.481 127 N N 5.791 124.440 118.700 -0.085 0.000 2.420 127 N HA 0.402 5.143 4.740 0.001 0.000 0.249 127 N C -0.217 175.223 175.510 -0.117 0.000 1.033 127 N CA -0.138 52.858 53.050 -0.089 0.000 0.944 127 N CB 0.965 39.414 38.487 -0.063 0.000 1.113 127 N HN 0.685 nan 8.380 nan 0.000 0.502 128 M N 3.071 122.588 119.600 -0.138 0.000 3.017 128 M HA 0.155 4.636 4.480 0.001 0.000 0.423 128 M C -0.215 175.979 176.300 -0.176 0.000 1.395 128 M CA -0.477 54.730 55.300 -0.155 0.000 0.816 128 M CB 0.612 33.103 32.600 -0.182 0.000 1.440 128 M HN 0.268 nan 8.290 nan 0.000 0.506 129 R N -0.496 119.904 120.500 -0.165 0.000 2.522 129 R HA 0.237 4.577 4.340 0.001 0.000 0.284 129 R C 0.530 176.654 176.300 -0.293 0.000 1.032 129 R CA -0.362 55.608 56.100 -0.216 0.000 1.049 129 R CB 0.629 30.838 30.300 -0.151 0.000 0.956 129 R HN -0.003 nan 8.270 nan 0.000 0.422 130 V N 1.432 121.032 119.914 -0.523 0.000 2.500 130 V HA 0.139 4.259 4.120 0.001 0.000 0.243 130 V C 0.944 176.792 176.094 -0.411 0.000 1.039 130 V CA 1.814 63.749 62.300 -0.608 0.000 1.053 130 V CB -0.346 30.753 31.823 -1.208 0.000 0.695 130 V HN 1.001 nan 8.190 nan 0.000 0.463 131 A N -1.096 121.501 122.820 -0.370 0.000 2.540 131 A HA 0.574 4.894 4.320 0.001 0.000 0.291 131 A C -0.643 176.959 177.584 0.030 0.000 1.083 131 A CA -0.745 51.252 52.037 -0.067 0.000 0.650 131 A CB 0.727 19.779 19.000 0.088 0.000 1.292 131 A HN 0.075 nan 8.150 nan 0.000 0.435 132 R N 0.804 121.333 120.500 0.049 0.000 3.268 132 R HA 0.431 4.772 4.340 0.001 0.000 0.217 132 R C 0.463 176.809 176.300 0.077 0.000 1.568 132 R CA 1.095 57.220 56.100 0.041 0.000 1.322 132 R CB -0.367 29.939 30.300 0.011 0.000 1.280 132 R HN 1.899 nan 8.270 nan 0.000 0.667 133 G N 0.989 109.874 108.800 0.140 0.000 2.721 133 G HA2 -0.233 3.727 3.960 0.001 0.000 0.686 133 G HA3 -0.233 3.727 3.960 0.001 0.000 0.686 133 G C 0.092 175.031 174.900 0.066 0.000 1.236 133 G CA -0.623 44.515 45.100 0.064 0.000 0.786 133 G HN 0.690 nan 8.290 nan 0.000 0.616 134 C N 1.144 120.259 119.300 -0.309 0.000 2.345 134 C HA 0.989 5.450 4.460 0.001 0.000 0.369 134 C C 1.563 176.425 174.990 -0.213 0.000 1.273 134 C CA 0.050 58.736 59.018 -0.554 0.000 2.310 134 C CB 0.847 27.893 27.740 -1.156 0.000 2.219 134 C HN 2.255 nan 8.230 nan 0.000 0.587 135 G N 0.947 109.653 108.800 -0.156 0.000 2.544 135 G HA2 0.267 4.228 3.960 0.001 0.000 0.242 135 G HA3 0.267 4.228 3.960 0.001 0.000 0.242 135 G C -0.032 174.842 174.900 -0.043 0.000 1.247 135 G CA -0.202 44.862 45.100 -0.060 0.000 0.840 135 G HN 1.004 nan 8.290 nan 0.000 0.578 136 N N 0.993 119.691 118.700 -0.003 0.000 2.427 136 N HA -0.027 4.714 4.740 0.001 0.000 0.269 136 N C 1.802 177.312 175.510 -0.000 0.000 1.235 136 N CA -0.497 52.563 53.050 0.016 0.000 0.934 136 N CB 0.308 38.811 38.487 0.028 0.000 1.121 136 N HN 0.474 nan 8.380 nan 0.000 0.480 137 I N 1.180 121.749 120.570 -0.001 0.000 2.850 137 I HA -0.070 4.101 4.170 0.001 0.000 0.266 137 I C 1.511 177.620 176.117 -0.013 0.000 1.257 137 I CA 0.838 62.130 61.300 -0.013 0.000 1.465 137 I CB -0.250 37.742 38.000 -0.014 0.000 1.091 137 I HN 0.382 nan 8.210 nan 0.000 0.467 138 A N 1.629 124.445 122.820 -0.008 0.000 2.066 138 A HA 0.018 4.339 4.320 0.001 0.000 0.218 138 A C 2.146 179.723 177.584 -0.011 0.000 1.157 138 A CA 1.735 53.765 52.037 -0.012 0.000 0.670 138 A CB -0.480 18.514 19.000 -0.011 0.000 0.804 138 A HN 0.580 nan 8.150 nan 0.000 0.453 139 V N -5.590 114.320 119.914 -0.008 0.000 3.398 139 V HA 0.661 4.782 4.120 0.001 0.000 0.298 139 V C 0.569 176.658 176.094 -0.008 0.000 1.496 139 V CA 0.461 62.757 62.300 -0.007 0.000 1.044 139 V CB -0.330 31.492 31.823 -0.002 0.000 0.880 139 V HN 0.914 nan 8.190 nan 0.000 0.443 140 G N 0.546 109.340 108.800 -0.011 0.000 2.341 140 G HA2 0.480 4.440 3.960 0.001 0.000 0.299 140 G HA3 0.480 4.440 3.960 0.001 0.000 0.299 140 G C -3.547 171.343 174.900 -0.017 0.000 1.274 140 G CA -0.259 44.834 45.100 -0.012 0.000 0.853 140 G HN 0.086 nan 8.290 nan 0.000 0.493 141 P HA 0.412 nan 4.420 nan 0.000 0.276 141 P C 0.705 177.982 177.300 -0.038 0.000 1.244 141 P CA 0.580 63.665 63.100 -0.024 0.000 0.801 141 P CB 1.914 33.606 31.700 -0.014 0.000 1.006 142 A N 3.107 125.890 122.820 -0.061 0.000 1.929 142 A HA 0.061 4.381 4.320 0.001 0.000 0.216 142 A C 1.357 178.861 177.584 -0.135 0.000 1.176 142 A CA 1.591 53.551 52.037 -0.128 0.000 0.628 142 A CB -0.671 18.232 19.000 -0.163 0.000 0.816 142 A HN 0.769 nan 8.150 nan 0.000 0.444 143 M N -3.163 116.412 119.600 -0.042 0.000 3.084 143 M HA 0.476 4.957 4.480 0.001 0.000 0.273 143 M C -0.640 175.691 176.300 0.052 0.000 1.242 143 M CA -0.380 54.951 55.300 0.052 0.000 0.819 143 M CB 1.403 34.107 32.600 0.172 0.000 1.625 143 M HN 0.125 nan 8.290 nan 0.000 0.493 144 S N 0.072 115.814 115.700 0.070 0.000 2.617 144 S HA 0.423 4.893 4.470 0.001 0.000 0.269 144 S C 0.666 175.294 174.600 0.047 0.000 1.292 144 S CA -0.558 57.670 58.200 0.046 0.000 1.010 144 S CB 1.933 65.157 63.200 0.039 0.000 0.944 144 S HN 0.927 nan 8.310 nan 0.000 0.536 145 R N -0.142 120.377 120.500 0.032 0.000 2.096 145 R HA -0.103 4.238 4.340 0.001 0.000 0.235 145 R C 2.103 178.421 176.300 0.030 0.000 1.127 145 R CA 1.794 57.912 56.100 0.031 0.000 0.968 145 R CB -0.862 29.451 30.300 0.022 0.000 0.861 145 R HN 0.841 nan 8.270 nan 0.000 0.440 146 L N -0.459 120.779 121.223 0.025 0.000 2.083 146 L HA -0.108 4.233 4.340 0.001 0.000 0.209 146 L C 2.023 178.905 176.870 0.019 0.000 1.083 146 L CA 1.530 56.381 54.840 0.017 0.000 0.752 146 L CB -0.720 41.346 42.059 0.011 0.000 0.899 146 L HN 0.044 nan 8.230 nan 0.000 0.433 147 Q N 0.567 120.388 119.800 0.035 0.000 2.119 147 Q HA -0.077 4.264 4.340 0.001 0.000 0.201 147 Q C 2.436 178.466 176.000 0.050 0.000 0.972 147 Q CA 1.488 57.313 55.803 0.037 0.000 0.847 147 Q CB -0.331 28.459 28.738 0.086 0.000 0.903 147 Q HN 0.751 nan 8.270 nan 0.000 0.433 148 A N 1.318 124.181 122.820 0.072 0.000 1.873 148 A HA -0.212 4.109 4.320 0.001 0.000 0.215 148 A C 1.823 179.431 177.584 0.039 0.000 1.186 148 A CA 1.366 53.448 52.037 0.075 0.000 0.616 148 A CB -0.359 18.685 19.000 0.073 0.000 0.823 148 A HN 0.303 nan 8.150 nan 0.000 0.442 149 E N -0.162 120.054 120.200 0.027 0.000 2.077 149 E HA -0.125 4.226 4.350 0.001 0.000 0.193 149 E C 2.298 178.898 176.600 0.001 0.000 0.989 149 E CA 0.965 57.373 56.400 0.013 0.000 0.800 149 E CB -0.293 29.414 29.700 0.010 0.000 0.746 149 E HN 0.613 nan 8.360 nan 0.000 0.452 150 A N 1.168 123.985 122.820 -0.005 0.000 1.902 150 A HA -0.165 4.156 4.320 0.001 0.000 0.217 150 A C 2.157 179.722 177.584 -0.031 0.000 1.181 150 A CA 1.035 53.060 52.037 -0.021 0.000 0.623 150 A CB -0.469 18.513 19.000 -0.030 0.000 0.818 150 A HN 0.219 nan 8.150 nan 0.000 0.443 151 L N -0.309 120.894 121.223 -0.032 0.000 2.093 151 L HA -0.035 4.306 4.340 0.001 0.000 0.208 151 L C 2.245 179.100 176.870 -0.025 0.000 1.085 151 L CA 1.429 56.243 54.840 -0.044 0.000 0.755 151 L CB -0.499 41.536 42.059 -0.040 0.000 0.904 151 L HN 0.398 nan 8.230 nan 0.000 0.435 152 L N -1.150 120.069 121.223 -0.008 0.000 2.012 152 L HA -0.261 4.080 4.340 0.001 0.000 0.210 152 L C 2.825 179.684 176.870 -0.019 0.000 1.073 152 L CA 1.672 56.507 54.840 -0.009 0.000 0.748 152 L CB -1.052 41.007 42.059 -0.000 0.000 0.891 152 L HN 0.407 nan 8.230 nan 0.000 0.431 153 L N -1.168 120.044 121.223 -0.018 0.000 2.046 153 L HA -0.200 4.141 4.340 0.001 0.000 0.208 153 L C 2.407 179.266 176.870 -0.019 0.000 1.077 153 L CA 2.382 57.210 54.840 -0.020 0.000 0.747 153 L CB -1.294 40.754 42.059 -0.017 0.000 0.896 153 L HN 0.324 nan 8.230 nan 0.000 0.432 154 E N -0.448 119.738 120.200 -0.023 0.000 2.051 154 E HA -0.161 4.189 4.350 0.001 0.000 0.192 154 E C 2.274 178.873 176.600 -0.002 0.000 0.991 154 E CA 1.490 57.879 56.400 -0.020 0.000 0.799 154 E CB -0.035 29.638 29.700 -0.045 0.000 0.748 154 E HN 0.531 nan 8.360 nan 0.000 0.449 155 V N 0.412 120.314 119.914 -0.020 0.000 2.358 155 V HA -0.219 3.902 4.120 0.001 0.000 0.246 155 V C 2.365 178.468 176.094 0.015 0.000 1.047 155 V CA 1.694 63.991 62.300 -0.004 0.000 1.035 155 V CB -0.394 31.412 31.823 -0.029 0.000 0.658 155 V HN 0.212 nan 8.190 nan 0.000 0.452 156 S N -0.133 115.553 115.700 -0.024 0.000 2.359 156 S HA -0.274 4.197 4.470 0.001 0.000 0.224 156 S C 2.459 177.029 174.600 -0.050 0.000 1.035 156 S CA 2.205 60.370 58.200 -0.057 0.000 1.018 156 S CB -0.471 62.695 63.200 -0.057 0.000 0.876 156 S HN 0.726 nan 8.310 nan 0.000 0.448 157 R N 0.240 120.732 120.500 -0.014 0.000 2.092 157 R HA -0.044 4.296 4.340 0.001 0.000 0.231 157 R C 1.966 178.272 176.300 0.010 0.000 1.119 157 R CA 1.898 57.993 56.100 -0.009 0.000 0.970 157 R CB -1.836 28.467 30.300 0.004 0.000 0.864 157 R HN 0.661 nan 8.270 nan 0.000 0.440 158 Y N 1.757 122.009 120.300 -0.080 0.000 2.181 158 Y HA -0.177 4.373 4.550 0.001 0.000 0.288 158 Y C 2.531 178.372 175.900 -0.098 0.000 1.146 158 Y CA 2.365 60.418 58.100 -0.078 0.000 1.164 158 Y CB -0.232 38.182 38.460 -0.076 0.000 0.982 158 Y HN 0.303 nan 8.280 nan 0.000 0.515 159 T N -0.940 113.573 114.554 -0.068 0.000 2.674 159 T HA -0.265 4.085 4.350 0.001 0.000 0.265 159 T C 2.024 176.575 174.700 -0.249 0.000 1.039 159 T CA 1.624 63.564 62.100 -0.267 0.000 1.150 159 T CB -1.149 67.488 68.868 -0.384 0.000 0.864 159 T HN 0.562 nan 8.240 nan 0.000 0.427 160 c N 2.043 120.536 118.600 -0.178 0.000 2.432 160 c HA 0.003 4.574 4.570 0.001 0.000 0.280 160 c C 2.911 176.961 174.090 -0.068 0.000 1.353 160 c CA 1.063 57.333 56.329 -0.099 0.000 1.766 160 c CB -1.535 40.918 42.510 -0.094 0.000 1.924 160 c HN 0.762 nan 8.230 nan 0.000 0.509 161 D N -0.149 120.181 120.400 -0.117 0.000 2.178 161 D HA -0.071 4.569 4.640 0.001 0.000 0.202 161 D C 1.929 178.144 176.300 -0.142 0.000 0.974 161 D CA 1.343 55.268 54.000 -0.125 0.000 0.841 161 D CB -0.499 40.209 40.800 -0.153 0.000 0.953 161 D HN 0.593 nan 8.370 nan 0.000 0.478 162 L N -0.173 120.937 121.223 -0.188 0.000 2.141 162 L HA 0.010 4.351 4.340 0.001 0.000 0.209 162 L C 3.313 180.177 176.870 -0.010 0.000 1.094 162 L CA 0.981 55.740 54.840 -0.135 0.000 0.763 162 L CB -0.238 41.756 42.059 -0.108 0.000 0.908 162 L HN 0.363 nan 8.230 nan 0.000 0.437 163 A N -0.379 122.492 122.820 0.085 0.000 1.978 163 A HA -0.253 4.067 4.320 0.001 0.000 0.220 163 A C 2.161 179.745 177.584 0.001 0.000 1.170 163 A CA 1.481 53.563 52.037 0.075 0.000 0.636 163 A CB -0.393 18.677 19.000 0.117 0.000 0.810 163 A HN 0.508 nan 8.150 nan 0.000 0.448 164 Q N -1.449 118.340 119.800 -0.018 0.000 2.369 164 Q HA -0.070 4.270 4.340 0.001 0.000 0.206 164 Q C 2.122 178.103 176.000 -0.031 0.000 0.963 164 Q CA 1.125 56.913 55.803 -0.026 0.000 0.894 164 Q CB -0.246 28.473 28.738 -0.031 0.000 0.965 164 Q HN 0.712 nan 8.270 nan 0.000 0.475 165 R N 0.385 120.860 120.500 -0.041 0.000 2.317 165 R HA 0.250 4.590 4.340 0.001 0.000 0.208 165 R C 1.346 177.623 176.300 -0.039 0.000 0.914 165 R CA 0.877 56.953 56.100 -0.039 0.000 1.060 165 R CB -0.366 29.906 30.300 -0.046 0.000 1.015 165 R HN 0.425 nan 8.270 nan 0.000 0.498 166 G N -1.341 107.432 108.800 -0.044 0.000 2.179 166 G HA2 -0.169 3.792 3.960 0.001 0.000 0.220 166 G HA3 -0.169 3.792 3.960 0.001 0.000 0.220 166 G C 0.180 175.028 174.900 -0.086 0.000 0.990 166 G CA 0.004 45.072 45.100 -0.052 0.000 0.646 166 G HN 0.600 nan 8.290 nan 0.000 0.517 167 V N 1.924 121.765 119.914 -0.121 0.000 2.555 167 V HA 0.527 4.647 4.120 0.001 0.000 0.286 167 V C 1.546 177.468 176.094 -0.287 0.000 1.044 167 V CA 1.279 63.428 62.300 -0.251 0.000 1.026 167 V CB 1.344 32.935 31.823 -0.386 0.000 0.981 167 V HN 0.771 nan 8.190 nan 0.000 0.480 168 T N 1.572 115.949 114.554 -0.295 0.000 3.004 168 T HA 0.351 4.701 4.350 0.001 0.000 0.266 168 T C -0.284 174.290 174.700 -0.210 0.000 0.986 168 T CA -0.082 61.905 62.100 -0.188 0.000 0.902 168 T CB 0.257 69.071 68.868 -0.090 0.000 1.118 168 T HN 0.293 nan 8.240 nan 0.000 0.522 169 L N 1.263 122.260 121.223 -0.378 0.000 2.476 169 L HA 0.737 5.078 4.340 0.001 0.000 0.269 169 L C -1.993 174.650 176.870 -0.377 0.000 0.965 169 L CA -1.308 53.394 54.840 -0.230 0.000 0.845 169 L CB 1.370 43.371 42.059 -0.096 0.000 1.259 169 L HN 0.116 nan 8.230 nan 0.000 0.403 170 F N 2.493 122.471 119.950 0.046 0.000 2.470 170 F HA 0.869 5.396 4.527 0.001 0.000 0.329 170 F C 1.014 176.855 175.800 0.068 0.000 1.072 170 F CA -0.333 57.700 58.000 0.054 0.000 0.989 170 F CB 2.245 41.270 39.000 0.042 0.000 1.193 170 F HN 0.575 nan 8.300 nan 0.000 0.481 171 G N 0.352 109.320 108.800 0.279 0.000 2.571 171 G HA2 0.615 4.576 3.960 0.001 0.000 0.304 171 G HA3 0.615 4.576 3.960 0.001 0.000 0.304 171 G C -1.684 173.330 174.900 0.189 0.000 1.314 171 G CA -0.908 44.309 45.100 0.195 0.000 0.975 171 G HN 0.698 nan 8.290 nan 0.000 0.485 172 V N -0.339 119.663 119.914 0.146 0.000 2.628 172 V HA 1.048 5.168 4.120 0.001 0.000 0.306 172 V C 0.309 176.460 176.094 0.095 0.000 1.045 172 V CA -0.180 62.188 62.300 0.115 0.000 0.905 172 V CB 1.369 33.243 31.823 0.084 0.000 0.997 172 V HN 1.379 nan 8.190 nan 0.000 0.436 173 G N 2.863 111.714 108.800 0.084 0.000 2.682 173 G HA2 0.808 4.769 3.960 0.001 0.000 0.290 173 G HA3 0.808 4.769 3.960 0.001 0.000 0.290 173 G C -1.505 173.432 174.900 0.062 0.000 1.425 173 G CA -0.369 44.773 45.100 0.070 0.000 0.807 173 G HN 1.209 nan 8.290 nan 0.000 0.482 174 E N -1.379 118.855 120.200 0.057 0.000 2.446 174 E HA 0.801 5.152 4.350 0.001 0.000 0.276 174 E C -1.711 174.926 176.600 0.062 0.000 0.969 174 E CA -1.130 55.307 56.400 0.062 0.000 0.800 174 E CB 2.305 32.043 29.700 0.064 0.000 1.341 174 E HN 0.870 nan 8.360 nan 0.000 0.460 175 L N -0.097 121.169 121.223 0.072 0.000 2.562 175 L HA 0.822 5.163 4.340 0.001 0.000 0.266 175 L C -1.225 175.702 176.870 0.094 0.000 0.949 175 L CA 0.509 55.390 54.840 0.068 0.000 0.879 175 L CB 1.932 44.021 42.059 0.050 0.000 1.278 175 L HN 0.934 nan 8.230 nan 0.000 0.404 176 G N 5.454 114.318 108.800 0.107 0.000 1.984 176 G HA2 0.396 4.356 3.960 0.001 0.000 0.313 176 G HA3 0.396 4.356 3.960 0.001 0.000 0.313 176 G C -1.120 173.868 174.900 0.148 0.000 1.632 176 G CA -0.894 44.306 45.100 0.167 0.000 0.963 176 G HN 0.311 nan 8.290 nan 0.000 0.595 177 M N 1.683 121.359 119.600 0.127 0.000 2.248 177 M HA 0.399 4.880 4.480 0.001 0.000 0.345 177 M C 1.403 177.831 176.300 0.213 0.000 1.243 177 M CA 1.059 56.450 55.300 0.152 0.000 1.090 177 M CB 0.250 32.915 32.600 0.109 0.000 1.683 177 M HN 1.978 nan 8.290 nan 0.000 0.450 178 A N 3.159 126.079 122.820 0.167 0.000 3.384 178 A HA -0.234 4.087 4.320 0.001 0.000 0.260 178 A C 1.086 178.565 177.584 -0.175 0.000 1.168 178 A CA 1.169 53.252 52.037 0.075 0.000 1.253 178 A CB -2.429 16.713 19.000 0.237 0.000 1.122 178 A HN 0.921 nan 8.150 nan 0.000 0.934 179 N N 0.814 119.352 118.700 -0.269 0.000 2.550 179 N HA -0.073 4.667 4.740 0.001 0.000 0.186 179 N C 1.159 176.578 175.510 -0.152 0.000 1.110 179 N CA 2.070 54.859 53.050 -0.436 0.000 0.912 179 N CB -1.459 36.859 38.487 -0.281 0.000 0.968 179 N HN 1.069 nan 8.380 nan 0.000 0.448 180 T N -4.829 109.703 114.554 -0.037 0.000 3.035 180 T HA 0.007 4.358 4.350 0.001 0.000 0.268 180 T C 1.584 176.328 174.700 0.074 0.000 1.109 180 T CA 1.081 63.228 62.100 0.079 0.000 1.119 180 T CB -0.674 68.238 68.868 0.074 0.000 0.900 180 T HN 0.092 nan 8.240 nan 0.000 0.503 181 T N 2.940 117.485 114.554 -0.014 0.000 2.698 181 T HA 0.029 4.379 4.350 0.001 0.000 0.260 181 T C -0.422 174.276 174.700 -0.003 0.000 1.044 181 T CA 1.214 63.309 62.100 -0.009 0.000 1.149 181 T CB -1.067 67.779 68.868 -0.036 0.000 0.864 181 T HN 0.416 nan 8.240 nan 0.000 0.419 182 P HA 0.047 nan 4.420 nan 0.000 0.218 182 P C 1.340 178.638 177.300 -0.005 0.000 1.149 182 P CA 1.079 64.167 63.100 -0.020 0.000 0.817 182 P CB -0.150 31.543 31.700 -0.011 0.000 0.785 183 A N 0.805 123.627 122.820 0.003 0.000 1.902 183 A HA -0.058 4.263 4.320 0.001 0.000 0.217 183 A C 2.495 180.103 177.584 0.040 0.000 1.181 183 A CA 2.128 54.143 52.037 -0.038 0.000 0.623 183 A CB -1.498 17.456 19.000 -0.077 0.000 0.818 183 A HN 0.228 nan 8.150 nan 0.000 0.443 184 A N -0.193 122.764 122.820 0.227 0.000 1.930 184 A HA 0.200 4.521 4.320 0.001 0.000 0.217 184 A C 2.492 180.141 177.584 0.109 0.000 1.175 184 A CA 1.947 54.150 52.037 0.276 0.000 0.627 184 A CB -0.962 18.158 19.000 0.201 0.000 0.815 184 A HN 1.017 nan 8.150 nan 0.000 0.443 185 A N -0.301 122.543 122.820 0.040 0.000 1.877 185 A HA -0.148 4.173 4.320 0.001 0.000 0.216 185 A C 2.277 179.822 177.584 -0.065 0.000 1.186 185 A CA 1.860 53.887 52.037 -0.017 0.000 0.620 185 A CB -0.563 18.417 19.000 -0.033 0.000 0.822 185 A HN 0.523 nan 8.150 nan 0.000 0.443 186 M N -0.696 118.867 119.600 -0.062 0.000 2.117 186 M HA -0.127 4.354 4.480 0.001 0.000 0.262 186 M C 2.144 178.424 176.300 -0.032 0.000 1.065 186 M CA 1.378 56.609 55.300 -0.115 0.000 1.114 186 M CB -0.607 32.002 32.600 0.016 0.000 1.361 186 M HN 0.260 nan 8.290 nan 0.000 0.408 187 V N -0.346 119.592 119.914 0.040 0.000 2.407 187 V HA -0.239 3.882 4.120 0.001 0.000 0.248 187 V C 2.544 178.657 176.094 0.033 0.000 1.055 187 V CA 2.078 64.427 62.300 0.081 0.000 1.049 187 V CB -0.669 31.220 31.823 0.110 0.000 0.662 187 V HN 0.523 nan 8.190 nan 0.000 0.455 188 S N -0.288 115.418 115.700 0.009 0.000 2.356 188 S HA -0.163 4.307 4.470 0.001 0.000 0.223 188 S C 1.976 176.532 174.600 -0.073 0.000 1.032 188 S CA 1.948 60.136 58.200 -0.020 0.000 1.005 188 S CB -0.162 63.030 63.200 -0.014 0.000 0.867 188 S HN 0.341 nan 8.310 nan 0.000 0.449 189 V N 0.976 120.800 119.914 -0.149 0.000 2.307 189 V HA -0.063 4.057 4.120 0.001 0.000 0.245 189 V C 2.152 178.126 176.094 -0.201 0.000 1.045 189 V CA 1.760 63.922 62.300 -0.229 0.000 1.024 189 V CB -0.914 30.672 31.823 -0.396 0.000 0.651 189 V HN 0.473 nan 8.190 nan 0.000 0.449 190 F N 1.240 121.143 119.950 -0.078 0.000 2.259 190 F HA -0.100 4.427 4.527 0.001 0.000 0.298 190 F C 2.621 178.318 175.800 -0.172 0.000 1.088 190 F CA 1.646 59.589 58.000 -0.096 0.000 1.358 190 F CB -1.098 37.847 39.000 -0.091 0.000 1.040 190 F HN 0.336 nan 8.300 nan 0.000 0.505 191 T N -4.090 110.407 114.554 -0.096 0.000 3.037 191 T HA 0.369 4.719 4.350 0.001 0.000 0.251 191 T C 1.763 176.359 174.700 -0.174 0.000 1.079 191 T CA 0.553 62.383 62.100 -0.450 0.000 1.067 191 T CB 0.030 68.459 68.868 -0.732 0.000 0.948 191 T HN 0.398 nan 8.240 nan 0.000 0.496 192 G N 1.180 109.937 108.800 -0.072 0.000 2.143 192 G HA2 -0.241 3.719 3.960 0.001 0.000 0.248 192 G HA3 -0.241 3.719 3.960 0.001 0.000 0.248 192 G C 0.092 174.987 174.900 -0.008 0.000 0.991 192 G CA 0.176 45.263 45.100 -0.022 0.000 0.689 192 G HN 0.755 nan 8.290 nan 0.000 0.522 193 S N -0.294 115.395 115.700 -0.018 0.000 2.610 193 S HA 0.489 4.960 4.470 0.001 0.000 0.273 193 S C 0.122 174.727 174.600 0.008 0.000 1.274 193 S CA -0.222 57.985 58.200 0.012 0.000 1.023 193 S CB 1.701 64.917 63.200 0.026 0.000 0.962 193 S HN 0.495 nan 8.310 nan 0.000 0.523 194 D N 0.728 121.137 120.400 0.014 0.000 2.399 194 D HA 0.372 5.012 4.640 0.001 0.000 0.241 194 D C 1.085 177.392 176.300 0.011 0.000 1.133 194 D CA 0.159 54.164 54.000 0.008 0.000 0.890 194 D CB 0.748 41.553 40.800 0.008 0.000 1.201 194 D HN 0.453 nan 8.370 nan 0.000 0.432 195 A N 3.658 126.481 122.820 0.004 0.000 1.917 195 A HA -0.222 4.099 4.320 0.001 0.000 0.219 195 A C 2.241 179.828 177.584 0.006 0.000 1.182 195 A CA 2.727 54.768 52.037 0.007 0.000 0.633 195 A CB -1.395 17.603 19.000 -0.002 0.000 0.819 195 A HN 0.701 nan 8.150 nan 0.000 0.448 196 K N -1.246 119.154 120.400 0.001 0.000 2.152 196 K HA -0.086 4.235 4.320 0.001 0.000 0.206 196 K C 1.996 178.595 176.600 -0.001 0.000 1.048 196 K CA 2.380 58.665 56.287 -0.004 0.000 0.933 196 K CB -1.677 30.821 32.500 -0.004 0.000 0.721 196 K HN 0.902 nan 8.250 nan 0.000 0.447 197 E N 0.220 120.426 120.200 0.010 0.000 2.347 197 E HA 0.136 4.487 4.350 0.001 0.000 0.196 197 E C 1.872 178.484 176.600 0.020 0.000 1.008 197 E CA 1.444 57.854 56.400 0.018 0.000 0.852 197 E CB -0.415 29.304 29.700 0.031 0.000 0.783 197 E HN 1.010 nan 8.360 nan 0.000 0.505 198 V N -3.717 116.210 119.914 0.021 0.000 3.432 198 V HA 0.429 4.549 4.120 0.001 0.000 0.298 198 V C 0.708 176.777 176.094 -0.042 0.000 1.464 198 V CA -0.291 62.026 62.300 0.027 0.000 1.046 198 V CB 0.496 32.402 31.823 0.138 0.000 0.887 198 V HN 0.130 nan 8.190 nan 0.000 0.441 199 V N 2.703 122.592 119.914 -0.043 0.000 2.432 199 V HA 0.774 4.894 4.120 0.001 0.000 0.271 199 V C 1.090 177.119 176.094 -0.109 0.000 1.046 199 V CA 0.782 63.044 62.300 -0.063 0.000 0.945 199 V CB 0.558 32.362 31.823 -0.031 0.000 0.992 199 V HN 0.544 nan 8.190 nan 0.000 0.471 200 G N 2.742 111.444 108.800 -0.165 0.000 2.705 200 G HA2 0.582 4.542 3.960 0.001 0.000 0.299 200 G HA3 0.582 4.542 3.960 0.001 0.000 0.299 200 G C 0.690 175.531 174.900 -0.098 0.000 1.315 200 G CA 0.035 45.041 45.100 -0.157 0.000 1.045 200 G HN 0.779 nan 8.290 nan 0.000 0.517 201 I N -0.461 120.062 120.570 -0.078 0.000 3.564 201 I HA 0.443 4.614 4.170 0.001 0.000 0.294 201 I C 2.092 178.186 176.117 -0.037 0.000 1.289 201 I CA 1.152 62.423 61.300 -0.049 0.000 1.325 201 I CB -1.534 36.445 38.000 -0.035 0.000 1.039 201 I HN 1.692 nan 8.210 nan 0.000 0.474 202 G N 0.734 109.506 108.800 -0.047 0.000 2.672 202 G HA2 -0.019 3.942 3.960 0.001 0.000 0.324 202 G HA3 -0.019 3.942 3.960 0.001 0.000 0.324 202 G C 0.976 175.876 174.900 0.001 0.000 1.286 202 G CA 0.907 45.996 45.100 -0.018 0.000 1.004 202 G HN 2.277 nan 8.290 nan 0.000 0.548 203 A N 0.613 123.442 122.820 0.016 0.000 3.004 203 A HA 0.526 4.847 4.320 0.001 0.000 0.286 203 A C 0.994 178.589 177.584 0.019 0.000 1.632 203 A CA 0.858 52.911 52.037 0.025 0.000 1.339 203 A CB -0.882 18.143 19.000 0.042 0.000 1.136 203 A HN 1.426 nan 8.150 nan 0.000 0.577 204 N N -1.714 116.992 118.700 0.010 0.000 2.725 204 N HA -0.195 4.546 4.740 0.001 0.000 0.251 204 N C 0.003 175.513 175.510 -0.000 0.000 1.031 204 N CA 1.326 54.380 53.050 0.005 0.000 0.720 204 N CB -2.121 36.373 38.487 0.011 0.000 0.930 204 N HN 1.005 nan 8.380 nan 0.000 0.543 205 L N -0.687 120.531 121.223 -0.009 0.000 2.360 205 L HA 0.524 4.865 4.340 0.001 0.000 0.276 205 L C -1.165 175.693 176.870 -0.020 0.000 1.121 205 L CA -1.194 53.635 54.840 -0.018 0.000 0.845 205 L CB -0.691 41.351 42.059 -0.028 0.000 1.143 205 L HN -0.065 nan 8.230 nan 0.000 0.452 206 P HA 0.297 nan 4.420 nan 0.000 0.265 206 P C -1.320 175.966 177.300 -0.023 0.000 1.187 206 P CA 0.130 63.219 63.100 -0.019 0.000 0.766 206 P CB 0.133 31.821 31.700 -0.020 0.000 0.820 207 P HA -0.175 nan 4.420 nan 0.000 0.219 207 P C 1.329 178.616 177.300 -0.022 0.000 1.146 207 P CA 1.655 64.743 63.100 -0.021 0.000 0.808 207 P CB -0.336 31.354 31.700 -0.017 0.000 0.779 208 S N -2.244 113.443 115.700 -0.022 0.000 2.607 208 S HA 0.206 4.677 4.470 0.001 0.000 0.224 208 S C 1.706 176.288 174.600 -0.029 0.000 0.969 208 S CA 1.080 59.267 58.200 -0.023 0.000 0.927 208 S CB -0.439 62.749 63.200 -0.020 0.000 0.772 208 S HN 0.453 nan 8.310 nan 0.000 0.533 209 R N 0.484 120.964 120.500 -0.033 0.000 2.476 209 R HA 0.539 4.880 4.340 0.001 0.000 0.276 209 R C 1.476 177.750 176.300 -0.043 0.000 0.941 209 R CA 0.242 56.317 56.100 -0.042 0.000 1.088 209 R CB -0.907 29.363 30.300 -0.049 0.000 1.216 209 R HN 0.465 nan 8.270 nan 0.000 0.533 210 I N 1.633 122.182 120.570 -0.036 0.000 2.252 210 I HA -0.157 4.014 4.170 0.001 0.000 0.245 210 I C 1.157 177.254 176.117 -0.034 0.000 1.102 210 I CA 1.456 62.734 61.300 -0.036 0.000 1.385 210 I CB -0.756 37.225 38.000 -0.032 0.000 1.064 210 I HN 0.230 nan 8.210 nan 0.000 0.414 211 D N 0.931 121.313 120.400 -0.030 0.000 2.133 211 D HA -0.242 4.399 4.640 0.001 0.000 0.195 211 D C 1.940 178.221 176.300 -0.031 0.000 0.997 211 D CA 1.468 55.452 54.000 -0.027 0.000 0.840 211 D CB -0.479 40.306 40.800 -0.024 0.000 0.947 211 D HN 0.328 nan 8.370 nan 0.000 0.452 212 N N 0.559 119.237 118.700 -0.037 0.000 2.166 212 N HA -0.155 4.586 4.740 0.001 0.000 0.186 212 N C 1.499 176.983 175.510 -0.044 0.000 1.019 212 N CA 1.168 54.193 53.050 -0.042 0.000 0.856 212 N CB 0.049 38.504 38.487 -0.053 0.000 0.993 212 N HN 0.062 nan 8.380 nan 0.000 0.426 213 K N -0.272 120.101 120.400 -0.045 0.000 2.057 213 K HA -0.046 4.274 4.320 0.001 0.000 0.206 213 K C 1.655 178.237 176.600 -0.032 0.000 1.050 213 K CA 1.125 57.387 56.287 -0.043 0.000 0.935 213 K CB -0.075 32.398 32.500 -0.044 0.000 0.715 213 K HN 0.021 nan 8.250 nan 0.000 0.439 214 V N 1.580 121.477 119.914 -0.028 0.000 2.407 214 V HA -0.261 3.860 4.120 0.001 0.000 0.248 214 V C 2.436 178.517 176.094 -0.021 0.000 1.055 214 V CA 2.505 64.792 62.300 -0.021 0.000 1.049 214 V CB -1.033 30.779 31.823 -0.019 0.000 0.662 214 V HN 0.647 nan 8.190 nan 0.000 0.455 215 D N -0.530 119.856 120.400 -0.024 0.000 2.117 215 D HA -0.149 4.492 4.640 0.001 0.000 0.198 215 D C 2.150 178.435 176.300 -0.024 0.000 0.982 215 D CA 1.665 55.651 54.000 -0.023 0.000 0.828 215 D CB -0.451 40.334 40.800 -0.025 0.000 0.967 215 D HN 0.266 nan 8.370 nan 0.000 0.464 216 V N 0.634 120.531 119.914 -0.028 0.000 2.287 216 V HA -0.215 3.906 4.120 0.001 0.000 0.248 216 V C 2.984 179.064 176.094 -0.023 0.000 1.053 216 V CA 1.618 63.902 62.300 -0.028 0.000 1.027 216 V CB -0.280 31.523 31.823 -0.034 0.000 0.646 216 V HN 0.514 nan 8.190 nan 0.000 0.447 217 V N -0.099 119.803 119.914 -0.021 0.000 2.287 217 V HA -0.271 3.849 4.120 0.001 0.000 0.248 217 V C 2.605 178.686 176.094 -0.021 0.000 1.053 217 V CA 2.110 64.399 62.300 -0.017 0.000 1.027 217 V CB -0.810 31.008 31.823 -0.008 0.000 0.646 217 V HN 0.476 nan 8.190 nan 0.000 0.447 218 R N -0.106 120.382 120.500 -0.020 0.000 2.096 218 R HA -0.159 4.181 4.340 0.001 0.000 0.235 218 R C 2.631 178.917 176.300 -0.023 0.000 1.127 218 R CA 1.762 57.849 56.100 -0.021 0.000 0.968 218 R CB -0.480 29.809 30.300 -0.018 0.000 0.861 218 R HN 0.596 nan 8.270 nan 0.000 0.440 219 R N 1.004 121.491 120.500 -0.022 0.000 2.075 219 R HA 0.049 4.390 4.340 0.001 0.000 0.232 219 R C 2.263 178.549 176.300 -0.023 0.000 1.126 219 R CA 1.475 57.562 56.100 -0.021 0.000 0.963 219 R CB -1.298 28.990 30.300 -0.020 0.000 0.858 219 R HN 0.388 nan 8.270 nan 0.000 0.435 220 A N 1.125 123.929 122.820 -0.025 0.000 1.883 220 A HA -0.049 4.272 4.320 0.001 0.000 0.217 220 A C 2.452 180.014 177.584 -0.036 0.000 1.186 220 A CA 1.638 53.658 52.037 -0.028 0.000 0.624 220 A CB -0.381 18.602 19.000 -0.029 0.000 0.822 220 A HN 0.527 nan 8.150 nan 0.000 0.444 221 I N -0.511 120.035 120.570 -0.040 0.000 2.252 221 I HA -0.243 3.928 4.170 0.001 0.000 0.245 221 I C 2.979 179.071 176.117 -0.040 0.000 1.102 221 I CA 1.005 62.276 61.300 -0.049 0.000 1.385 221 I CB -0.393 37.576 38.000 -0.052 0.000 1.064 221 I HN 0.366 nan 8.210 nan 0.000 0.414 222 A N 1.094 123.896 122.820 -0.031 0.000 1.902 222 A HA -0.146 4.175 4.320 0.001 0.000 0.217 222 A C 2.291 179.861 177.584 -0.024 0.000 1.181 222 A CA 1.443 53.465 52.037 -0.026 0.000 0.623 222 A CB -0.738 18.250 19.000 -0.021 0.000 0.818 222 A HN 0.370 nan 8.150 nan 0.000 0.443 223 I N -0.176 120.380 120.570 -0.023 0.000 2.353 223 I HA -0.191 3.980 4.170 0.001 0.000 0.248 223 I C 1.861 177.965 176.117 -0.022 0.000 1.119 223 I CA 1.056 62.344 61.300 -0.020 0.000 1.417 223 I CB -0.330 37.660 38.000 -0.018 0.000 1.078 223 I HN 0.348 nan 8.210 nan 0.000 0.421 224 N N 0.156 118.839 118.700 -0.028 0.000 2.415 224 N HA -0.054 4.687 4.740 0.001 0.000 0.176 224 N C -0.004 175.486 175.510 -0.034 0.000 1.042 224 N CA 0.304 53.336 53.050 -0.030 0.000 0.902 224 N CB 0.153 38.618 38.487 -0.036 0.000 0.986 224 N HN 0.213 nan 8.380 nan 0.000 0.447 225 Q N 0.453 120.230 119.800 -0.039 0.000 2.443 225 Q HA -0.128 4.213 4.340 0.001 0.000 0.337 225 Q C -2.346 173.625 176.000 -0.048 0.000 1.401 225 Q CA 0.474 56.253 55.803 -0.040 0.000 0.943 225 Q CB -1.577 27.144 28.738 -0.028 0.000 1.177 225 Q HN 0.436 nan 8.270 nan 0.000 0.394 226 P HA 0.052 nan 4.420 nan 0.000 0.271 226 P C 0.018 177.267 177.300 -0.085 0.000 1.216 226 P CA -0.184 62.865 63.100 -0.084 0.000 0.776 226 P CB 0.635 32.258 31.700 -0.128 0.000 0.881 227 N N 3.644 122.308 118.700 -0.060 0.000 2.420 227 N HA 0.166 4.907 4.740 0.001 0.000 0.249 227 N C -1.771 173.715 175.510 -0.040 0.000 1.033 227 N CA -2.464 50.564 53.050 -0.038 0.000 0.944 227 N CB 0.331 38.812 38.487 -0.009 0.000 1.113 227 N HN 0.121 nan 8.380 nan 0.000 0.502 228 P HA -0.139 nan 4.420 nan 0.000 0.218 228 P C 0.929 178.314 177.300 0.142 0.000 1.146 228 P CA 1.496 64.589 63.100 -0.011 0.000 0.813 228 P CB 0.239 31.939 31.700 -0.001 0.000 0.778 229 R N -0.326 120.228 120.500 0.090 0.000 2.310 229 R HA 0.041 4.381 4.340 0.001 0.000 0.202 229 R C 0.693 177.052 176.300 0.098 0.000 0.933 229 R CA 0.869 57.027 56.100 0.096 0.000 1.054 229 R CB -1.143 29.191 30.300 0.057 0.000 0.985 229 R HN 0.126 nan 8.270 nan 0.000 0.489 230 D N -0.979 119.484 120.400 0.105 0.000 2.446 230 D HA 0.296 4.937 4.640 0.001 0.000 0.251 230 D C 1.243 177.630 176.300 0.145 0.000 1.137 230 D CA -0.078 53.977 54.000 0.092 0.000 0.890 230 D CB 0.941 41.771 40.800 0.050 0.000 1.071 230 D HN 0.058 nan 8.370 nan 0.000 0.528 231 G N 2.998 111.912 108.800 0.190 0.000 2.450 231 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 231 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 231 G C 1.565 176.575 174.900 0.184 0.000 1.130 231 G CA 0.496 45.761 45.100 0.276 0.000 0.760 231 G HN 0.602 nan 8.290 nan 0.000 0.557 232 I N 0.448 121.079 120.570 0.103 0.000 2.353 232 I HA -0.088 4.083 4.170 0.001 0.000 0.248 232 I C 2.363 178.514 176.117 0.056 0.000 1.119 232 I CA 1.285 62.627 61.300 0.071 0.000 1.417 232 I CB -0.173 37.856 38.000 0.048 0.000 1.078 232 I HN 0.125 nan 8.210 nan 0.000 0.421 233 D N 0.712 121.140 120.400 0.047 0.000 2.117 233 D HA -0.149 4.492 4.640 0.001 0.000 0.197 233 D C 2.170 178.467 176.300 -0.006 0.000 0.987 233 D CA 1.172 55.182 54.000 0.017 0.000 0.829 233 D CB 0.184 40.988 40.800 0.008 0.000 0.961 233 D HN 0.043 nan 8.370 nan 0.000 0.460 234 V N 0.375 120.280 119.914 -0.015 0.000 2.295 234 V HA -0.203 3.917 4.120 0.001 0.000 0.246 234 V C 2.628 178.701 176.094 -0.036 0.000 1.049 234 V CA 1.228 63.467 62.300 -0.102 0.000 1.024 234 V CB -0.539 31.092 31.823 -0.320 0.000 0.648 234 V HN 0.293 nan 8.190 nan 0.000 0.447 235 L N 0.896 122.147 121.223 0.048 0.000 2.046 235 L HA -0.179 4.161 4.340 0.001 0.000 0.208 235 L C 2.726 179.611 176.870 0.025 0.000 1.077 235 L CA 2.017 56.890 54.840 0.055 0.000 0.747 235 L CB -0.627 41.483 42.059 0.086 0.000 0.896 235 L HN 0.565 nan 8.230 nan 0.000 0.432 236 S N -1.034 114.681 115.700 0.025 0.000 2.428 236 S HA -0.128 4.342 4.470 0.001 0.000 0.230 236 S C 1.886 176.480 174.600 -0.009 0.000 1.014 236 S CA 0.629 58.840 58.200 0.019 0.000 0.957 236 S CB -0.102 63.116 63.200 0.030 0.000 0.784 236 S HN 0.372 nan 8.310 nan 0.000 0.499 237 K N 0.452 120.840 120.400 -0.021 0.000 2.078 237 K HA 0.202 4.523 4.320 0.001 0.000 0.203 237 K C 0.954 177.528 176.600 -0.043 0.000 1.043 237 K CA 1.162 57.429 56.287 -0.033 0.000 0.960 237 K CB 0.110 32.585 32.500 -0.041 0.000 0.761 237 K HN 0.260 nan 8.250 nan 0.000 0.448 238 V N 0.281 120.165 119.914 -0.052 0.000 3.159 238 V HA 0.202 4.323 4.120 0.001 0.000 0.333 238 V C 0.642 176.717 176.094 -0.032 0.000 1.424 238 V CA -0.192 62.079 62.300 -0.049 0.000 1.125 238 V CB 0.517 32.299 31.823 -0.069 0.000 1.075 238 V HN 0.317 nan 8.190 nan 0.000 0.482 239 G N 0.178 108.966 108.800 -0.020 0.000 2.882 239 G HA2 0.747 4.708 3.960 0.001 0.000 0.164 239 G HA3 0.747 4.708 3.960 0.001 0.000 0.164 239 G C 0.025 174.933 174.900 0.013 0.000 1.429 239 G CA -0.042 45.064 45.100 0.010 0.000 1.059 239 G HN 0.687 nan 8.290 nan 0.000 0.581 240 G N -2.653 106.154 108.800 0.012 0.000 2.559 240 G HA2 0.428 4.389 3.960 0.001 0.000 0.291 240 G HA3 0.428 4.389 3.960 0.001 0.000 0.291 240 G C 0.040 174.895 174.900 -0.074 0.000 1.424 240 G CA -0.619 44.423 45.100 -0.098 0.000 0.786 240 G HN 0.291 nan 8.290 nan 0.000 0.485 241 F N 0.319 120.222 119.950 -0.079 0.000 2.171 241 F HA -0.068 4.459 4.527 0.001 0.000 0.300 241 F C 2.720 178.503 175.800 -0.029 0.000 1.090 241 F CA 1.369 59.331 58.000 -0.063 0.000 1.293 241 F CB 0.189 39.128 39.000 -0.101 0.000 1.013 241 F HN 0.527 nan 8.300 nan 0.000 0.486 242 D N 0.885 121.382 120.400 0.162 0.000 2.117 242 D HA -0.186 4.454 4.640 0.001 0.000 0.197 242 D C 2.011 178.376 176.300 0.108 0.000 0.987 242 D CA 1.217 55.295 54.000 0.131 0.000 0.829 242 D CB -1.063 39.830 40.800 0.156 0.000 0.961 242 D HN 0.284 nan 8.370 nan 0.000 0.460 243 L N 0.237 121.529 121.223 0.116 0.000 2.046 243 L HA -0.137 4.204 4.340 0.001 0.000 0.208 243 L C 2.731 179.642 176.870 0.068 0.000 1.077 243 L CA 0.754 55.640 54.840 0.077 0.000 0.747 243 L CB -0.302 41.801 42.059 0.073 0.000 0.896 243 L HN -0.026 nan 8.230 nan 0.000 0.432 244 V N 0.075 120.042 119.914 0.089 0.000 2.343 244 V HA -0.233 3.888 4.120 0.001 0.000 0.247 244 V C 2.618 178.745 176.094 0.054 0.000 1.051 244 V CA 2.036 64.384 62.300 0.080 0.000 1.036 244 V CB -1.291 30.603 31.823 0.118 0.000 0.654 244 V HN 0.586 nan 8.190 nan 0.000 0.451 245 G N -0.661 108.174 108.800 0.059 0.000 2.446 245 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 245 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 245 G C 1.620 176.530 174.900 0.017 0.000 1.168 245 G CA 1.261 46.377 45.100 0.026 0.000 0.771 245 G HN 0.434 nan 8.290 nan 0.000 0.551 246 M N 0.329 119.946 119.600 0.028 0.000 2.117 246 M HA -0.068 4.412 4.480 0.001 0.000 0.262 246 M C 2.788 179.091 176.300 0.004 0.000 1.065 246 M CA 1.675 56.987 55.300 0.020 0.000 1.114 246 M CB -0.613 32.001 32.600 0.023 0.000 1.361 246 M HN 0.146 nan 8.290 nan 0.000 0.408 247 T N 0.322 114.881 114.554 0.007 0.000 2.720 247 T HA -0.113 4.238 4.350 0.001 0.000 0.268 247 T C 1.798 176.487 174.700 -0.019 0.000 1.037 247 T CA 1.613 63.710 62.100 -0.004 0.000 1.144 247 T CB -0.736 68.138 68.868 0.010 0.000 0.864 247 T HN 0.652 nan 8.240 nan 0.000 0.444 248 G N 0.804 109.594 108.800 -0.017 0.000 2.432 248 G HA2 -0.143 3.817 3.960 0.001 0.000 0.219 248 G HA3 -0.143 3.817 3.960 0.001 0.000 0.219 248 G C 1.668 176.527 174.900 -0.068 0.000 1.135 248 G CA 0.690 45.769 45.100 -0.035 0.000 0.767 248 G HN 0.445 nan 8.290 nan 0.000 0.550 249 V N 0.901 120.773 119.914 -0.069 0.000 2.358 249 V HA -0.170 3.951 4.120 0.001 0.000 0.246 249 V C 2.862 178.856 176.094 -0.166 0.000 1.047 249 V CA 1.953 64.172 62.300 -0.135 0.000 1.035 249 V CB -0.362 31.409 31.823 -0.087 0.000 0.658 249 V HN 0.374 nan 8.190 nan 0.000 0.452 250 M N -0.746 118.802 119.600 -0.087 0.000 2.117 250 M HA -0.147 4.333 4.480 0.001 0.000 0.262 250 M C 2.148 178.394 176.300 -0.090 0.000 1.065 250 M CA 1.934 57.195 55.300 -0.065 0.000 1.114 250 M CB -0.438 32.149 32.600 -0.022 0.000 1.361 250 M HN 0.249 nan 8.290 nan 0.000 0.408 251 L N -0.738 120.434 121.223 -0.085 0.000 2.093 251 L HA -0.089 4.252 4.340 0.001 0.000 0.208 251 L C 2.674 179.462 176.870 -0.136 0.000 1.085 251 L CA 1.222 56.008 54.840 -0.090 0.000 0.755 251 L CB -1.197 40.824 42.059 -0.063 0.000 0.904 251 L HN 0.411 nan 8.230 nan 0.000 0.435 252 G N -0.403 108.302 108.800 -0.159 0.000 2.402 252 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 252 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 252 G C 1.784 176.525 174.900 -0.266 0.000 1.162 252 G CA 0.750 45.732 45.100 -0.196 0.000 0.777 252 G HN 0.442 nan 8.290 nan 0.000 0.539 253 A N 1.185 123.805 122.820 -0.334 0.000 1.902 253 A HA 0.282 4.603 4.320 0.001 0.000 0.217 253 A C 2.805 180.193 177.584 -0.327 0.000 1.181 253 A CA 2.215 54.059 52.037 -0.322 0.000 0.623 253 A CB -0.766 18.076 19.000 -0.263 0.000 0.818 253 A HN 0.753 nan 8.150 nan 0.000 0.443 254 A N -0.062 122.532 122.820 -0.377 0.000 1.902 254 A HA -0.151 4.170 4.320 0.001 0.000 0.217 254 A C 2.170 179.385 177.584 -0.614 0.000 1.181 254 A CA 2.123 53.721 52.037 -0.732 0.000 0.623 254 A CB -0.441 18.352 19.000 -0.345 0.000 0.818 254 A HN 0.478 nan 8.150 nan 0.000 0.443 255 R N -0.361 119.949 120.500 -0.317 0.000 2.096 255 R HA -0.102 4.239 4.340 0.001 0.000 0.235 255 R C 1.784 177.971 176.300 -0.188 0.000 1.127 255 R CA 2.071 58.048 56.100 -0.204 0.000 0.968 255 R CB -1.524 28.695 30.300 -0.135 0.000 0.861 255 R HN 0.447 nan 8.270 nan 0.000 0.440 256 c N 0.047 118.527 118.600 -0.201 0.000 2.522 256 c HA 0.322 4.892 4.570 0.001 0.000 0.271 256 c C 1.255 175.275 174.090 -0.117 0.000 1.425 256 c CA 0.775 57.031 56.329 -0.122 0.000 1.751 256 c CB -1.467 40.996 42.510 -0.078 0.000 1.775 256 c HN 0.790 nan 8.230 nan 0.000 0.557 257 G N 0.934 109.569 108.800 -0.274 0.000 2.221 257 G HA2 -0.234 3.727 3.960 0.001 0.000 0.265 257 G HA3 -0.234 3.727 3.960 0.001 0.000 0.265 257 G C -0.220 174.700 174.900 0.034 0.000 1.041 257 G CA 0.370 45.361 45.100 -0.181 0.000 0.807 257 G HN 0.540 nan 8.290 nan 0.000 0.502 258 L N 0.369 121.580 121.223 -0.019 0.000 2.341 258 L HA 0.638 4.978 4.340 0.001 0.000 0.267 258 L C -1.914 175.123 176.870 0.278 0.000 1.009 258 L CA -2.673 52.276 54.840 0.181 0.000 0.819 258 L CB 2.590 44.798 42.059 0.250 0.000 1.323 258 L HN -0.074 nan 8.230 nan 0.000 0.425 259 P HA 0.208 nan 4.420 nan 0.000 0.278 259 P C -1.244 176.227 177.300 0.284 0.000 1.238 259 P CA -0.286 62.973 63.100 0.265 0.000 0.794 259 P CB 1.800 33.604 31.700 0.174 0.000 0.955 260 V N 3.797 123.855 119.914 0.240 0.000 2.531 260 V HA 0.310 4.430 4.120 0.001 0.000 0.301 260 V C 0.360 176.562 176.094 0.181 0.000 1.034 260 V CA -0.748 61.689 62.300 0.228 0.000 0.865 260 V CB 1.734 33.652 31.823 0.159 0.000 0.995 260 V HN 0.413 nan 8.190 nan 0.000 0.424 261 L N 4.982 126.314 121.223 0.182 0.000 2.276 261 L HA 0.413 4.754 4.340 0.001 0.000 0.286 261 L C -0.251 176.715 176.870 0.160 0.000 1.061 261 L CA -0.421 54.520 54.840 0.168 0.000 0.807 261 L CB 1.246 43.403 42.059 0.162 0.000 1.177 261 L HN 0.418 nan 8.230 nan 0.000 0.429 262 L N 2.798 124.116 121.223 0.159 0.000 2.479 262 L HA 0.242 4.582 4.340 0.001 0.000 0.249 262 L C 0.407 177.386 176.870 0.182 0.000 1.178 262 L CA 0.629 55.563 54.840 0.157 0.000 0.811 262 L CB 0.718 42.886 42.059 0.182 0.000 1.187 262 L HN 0.621 nan 8.230 nan 0.000 0.480 263 D N -1.202 119.283 120.400 0.141 0.000 3.435 263 D HA 0.386 5.026 4.640 0.001 0.000 0.209 263 D C 0.272 176.598 176.300 0.044 0.000 1.157 263 D CA 0.496 54.606 54.000 0.183 0.000 1.322 263 D CB 0.313 41.188 40.800 0.126 0.000 0.924 263 D HN 0.512 nan 8.370 nan 0.000 0.180 264 G N -0.993 107.730 108.800 -0.129 0.000 2.940 264 G HA2 0.197 4.157 3.960 0.001 0.000 0.164 264 G HA3 0.197 4.157 3.960 0.001 0.000 0.164 264 G C 0.507 174.720 174.900 -1.145 0.000 1.326 264 G CA -0.239 44.537 45.100 -0.540 0.000 1.020 264 G HN 0.360 nan 8.290 nan 0.000 0.586 265 F N -0.190 119.213 119.950 -0.911 0.000 2.120 265 F HA -0.124 4.404 4.527 0.001 0.000 0.300 265 F C 2.473 178.041 175.800 -0.388 0.000 1.095 265 F CA 1.285 58.877 58.000 -0.680 0.000 1.249 265 F CB 0.125 38.983 39.000 -0.238 0.000 0.995 265 F HN 0.029 nan 8.300 nan 0.000 0.480 266 L N 0.111 121.178 121.223 -0.259 0.000 2.012 266 L HA -0.236 4.105 4.340 0.001 0.000 0.210 266 L C 2.801 179.527 176.870 -0.240 0.000 1.073 266 L CA 2.275 56.982 54.840 -0.222 0.000 0.748 266 L CB -1.646 40.375 42.059 -0.064 0.000 0.891 266 L HN 0.398 nan 8.230 nan 0.000 0.431 267 S N -1.400 114.162 115.700 -0.230 0.000 2.423 267 S HA -0.197 4.274 4.470 0.001 0.000 0.231 267 S C 1.988 176.550 174.600 -0.063 0.000 1.014 267 S CA 0.697 58.825 58.200 -0.120 0.000 0.965 267 S CB -0.728 62.439 63.200 -0.055 0.000 0.785 267 S HN 0.497 nan 8.310 nan 0.000 0.495 268 Y N 2.636 122.830 120.300 -0.176 0.000 2.242 268 Y HA -0.111 4.440 4.550 0.001 0.000 0.291 268 Y C 3.293 179.053 175.900 -0.234 0.000 1.137 268 Y CA 0.625 58.605 58.100 -0.200 0.000 1.181 268 Y CB -0.386 37.940 38.460 -0.223 0.000 0.989 268 Y HN 0.538 nan 8.280 nan 0.000 0.527 269 S N 0.446 116.025 115.700 -0.203 0.000 2.383 269 S HA -0.167 4.304 4.470 0.001 0.000 0.227 269 S C 2.140 176.709 174.600 -0.053 0.000 1.026 269 S CA 0.693 58.798 58.200 -0.159 0.000 0.981 269 S CB -0.618 62.422 63.200 -0.267 0.000 0.818 269 S HN 0.360 nan 8.310 nan 0.000 0.472 270 A N 2.032 124.817 122.820 -0.058 0.000 1.930 270 A HA 0.370 4.690 4.320 0.001 0.000 0.217 270 A C 2.513 180.068 177.584 -0.048 0.000 1.175 270 A CA 1.585 53.608 52.037 -0.024 0.000 0.627 270 A CB -1.395 17.597 19.000 -0.013 0.000 0.815 270 A HN 0.863 nan 8.150 nan 0.000 0.443 271 A N -0.311 122.482 122.820 -0.044 0.000 1.969 271 A HA 0.018 4.339 4.320 0.001 0.000 0.218 271 A C 2.125 179.623 177.584 -0.144 0.000 1.169 271 A CA 1.321 53.324 52.037 -0.057 0.000 0.635 271 A CB -0.532 18.462 19.000 -0.010 0.000 0.810 271 A HN 0.466 nan 8.150 nan 0.000 0.445 272 L N -0.849 120.253 121.223 -0.201 0.000 2.046 272 L HA -0.205 4.135 4.340 0.001 0.000 0.208 272 L C 3.093 179.521 176.870 -0.737 0.000 1.077 272 L CA 1.079 55.669 54.840 -0.416 0.000 0.747 272 L CB -0.490 41.340 42.059 -0.382 0.000 0.896 272 L HN 0.449 nan 8.230 nan 0.000 0.432 273 A N -0.100 122.389 122.820 -0.551 0.000 1.873 273 A HA -0.137 4.184 4.320 0.001 0.000 0.215 273 A C 2.532 179.991 177.584 -0.209 0.000 1.186 273 A CA 1.584 53.389 52.037 -0.387 0.000 0.616 273 A CB -0.728 18.290 19.000 0.031 0.000 0.823 273 A HN 0.385 nan 8.150 nan 0.000 0.442 274 A N -0.991 121.747 122.820 -0.137 0.000 1.908 274 A HA -0.202 4.119 4.320 0.001 0.000 0.218 274 A C 2.246 179.775 177.584 -0.091 0.000 1.181 274 A CA 1.783 53.771 52.037 -0.081 0.000 0.627 274 A CB -1.260 17.708 19.000 -0.052 0.000 0.818 274 A HN 0.606 nan 8.150 nan 0.000 0.445 275 C N -1.428 117.793 119.300 -0.132 0.000 2.448 275 C HA 0.004 4.465 4.460 0.001 0.000 0.280 275 C C 2.749 177.669 174.990 -0.117 0.000 1.398 275 C CA 1.226 60.180 59.018 -0.108 0.000 1.774 275 C CB -0.875 26.795 27.740 -0.116 0.000 1.888 275 C HN 0.758 nan 8.230 nan 0.000 0.519 276 Q N 1.025 120.714 119.800 -0.185 0.000 2.137 276 Q HA 0.053 4.394 4.340 0.001 0.000 0.198 276 Q C 1.871 177.845 176.000 -0.044 0.000 0.960 276 Q CA 1.579 57.304 55.803 -0.129 0.000 0.847 276 Q CB -0.295 28.323 28.738 -0.200 0.000 0.915 276 Q HN 0.647 nan 8.270 nan 0.000 0.448 277 I N -0.246 120.299 120.570 -0.041 0.000 2.252 277 I HA -0.048 4.123 4.170 0.001 0.000 0.245 277 I C 0.368 176.479 176.117 -0.010 0.000 1.102 277 I CA 0.852 62.147 61.300 -0.008 0.000 1.385 277 I CB 0.048 38.045 38.000 -0.005 0.000 1.064 277 I HN 0.153 nan 8.210 nan 0.000 0.414 278 A N -0.067 122.742 122.820 -0.019 0.000 2.599 278 A HA 0.474 4.795 4.320 0.001 0.000 0.281 278 A C -2.156 175.425 177.584 -0.005 0.000 1.137 278 A CA -0.894 51.138 52.037 -0.007 0.000 0.767 278 A CB 0.431 19.429 19.000 -0.003 0.000 1.266 278 A HN -0.101 nan 8.150 nan 0.000 0.420 279 P HA -0.163 nan 4.420 nan 0.000 0.221 279 P C 1.617 178.926 177.300 0.016 0.000 1.145 279 P CA 1.871 64.968 63.100 -0.005 0.000 0.795 279 P CB 0.334 32.031 31.700 -0.006 0.000 0.775 280 A N -0.915 121.926 122.820 0.034 0.000 2.172 280 A HA -0.092 4.228 4.320 0.001 0.000 0.216 280 A C 2.100 179.773 177.584 0.149 0.000 1.154 280 A CA 1.092 53.174 52.037 0.075 0.000 0.701 280 A CB -1.382 17.664 19.000 0.077 0.000 0.789 280 A HN 0.067 nan 8.150 nan 0.000 0.465 281 V N -0.403 119.578 119.914 0.111 0.000 2.591 281 V HA -0.169 3.951 4.120 0.001 0.000 0.249 281 V C 2.526 178.725 176.094 0.174 0.000 1.053 281 V CA 1.866 64.266 62.300 0.167 0.000 1.068 281 V CB -0.712 31.147 31.823 0.060 0.000 0.689 281 V HN 0.624 nan 8.190 nan 0.000 0.462 282 R N 1.461 122.000 120.500 0.065 0.000 2.134 282 R HA -0.186 4.155 4.340 0.001 0.000 0.248 282 R C -0.266 176.020 176.300 -0.024 0.000 1.143 282 R CA 2.378 58.485 56.100 0.012 0.000 0.957 282 R CB -1.887 28.401 30.300 -0.021 0.000 0.867 282 R HN 0.380 nan 8.270 nan 0.000 0.441 283 P HA -0.109 nan 4.420 nan 0.000 0.223 283 P C 0.237 177.314 177.300 -0.371 0.000 1.144 283 P CA 1.203 64.138 63.100 -0.275 0.000 0.783 283 P CB -0.065 31.380 31.700 -0.425 0.000 0.771 284 Y N -2.297 118.010 120.300 0.012 0.000 2.482 284 Y HA 0.129 4.679 4.550 0.001 0.000 0.270 284 Y C 0.837 176.761 175.900 0.040 0.000 1.152 284 Y CA -0.378 57.738 58.100 0.027 0.000 1.292 284 Y CB -0.204 38.270 38.460 0.024 0.000 1.070 284 Y HN -0.152 nan 8.280 nan 0.000 0.528 285 L N 1.227 122.524 121.223 0.123 0.000 2.305 285 L HA 0.305 4.646 4.340 0.001 0.000 0.281 285 L C -0.275 176.642 176.870 0.079 0.000 1.085 285 L CA -0.754 54.145 54.840 0.098 0.000 0.813 285 L CB 0.605 42.699 42.059 0.057 0.000 1.157 285 L HN 0.013 nan 8.230 nan 0.000 0.436 286 I N 5.561 126.197 120.570 0.110 0.000 2.436 286 I HA 0.389 4.559 4.170 0.001 0.000 0.289 286 I C -2.211 173.987 176.117 0.134 0.000 1.010 286 I CA -1.800 59.582 61.300 0.136 0.000 1.098 286 I CB 2.360 40.471 38.000 0.186 0.000 1.266 286 I HN 0.437 nan 8.210 nan 0.000 0.434 287 P HA 0.208 nan 4.420 nan 0.000 0.276 287 P C -0.182 177.221 177.300 0.171 0.000 1.252 287 P CA -0.228 62.893 63.100 0.036 0.000 0.802 287 P CB 1.884 33.493 31.700 -0.153 0.000 1.035 288 S N 0.007 115.837 115.700 0.216 0.000 3.226 288 S HA 0.144 4.614 4.470 0.001 0.000 0.195 288 S C 0.809 175.621 174.600 0.354 0.000 0.793 288 S CA -0.105 58.295 58.200 0.333 0.000 0.816 288 S CB -0.670 62.728 63.200 0.331 0.000 0.847 288 S HN 0.764 nan 8.310 nan 0.000 0.630 289 H N -0.116 119.065 119.070 0.186 0.000 2.797 289 H HA 0.632 5.189 4.556 0.001 0.000 0.362 289 H C -1.887 173.555 175.328 0.189 0.000 1.183 289 H CA -1.305 54.855 56.048 0.187 0.000 1.197 289 H CB 0.945 30.810 29.762 0.171 0.000 1.835 289 H HN 0.345 nan 8.280 nan 0.000 0.567 290 F N 2.004 121.899 119.950 -0.092 0.000 2.313 290 F HA 0.248 4.776 4.527 0.001 0.000 0.369 290 F C 0.653 176.377 175.800 -0.127 0.000 1.109 290 F CA -0.413 57.469 58.000 -0.196 0.000 1.132 290 F CB 0.638 39.361 39.000 -0.460 0.000 1.291 290 F HN 0.609 nan 8.300 nan 0.000 0.496 291 S N 3.889 119.624 115.700 0.057 0.000 2.558 291 S HA 0.288 4.759 4.470 0.001 0.000 0.288 291 S C 1.224 175.982 174.600 0.264 0.000 1.318 291 S CA 0.141 58.408 58.200 0.112 0.000 1.056 291 S CB 0.744 63.950 63.200 0.010 0.000 0.853 291 S HN 0.839 nan 8.310 nan 0.000 0.505 292 A N 3.178 126.107 122.820 0.181 0.000 2.238 292 A HA 0.217 4.538 4.320 0.001 0.000 0.208 292 A C 0.686 178.301 177.584 0.052 0.000 1.177 292 A CA 0.092 52.199 52.037 0.117 0.000 0.804 292 A CB -0.346 18.706 19.000 0.086 0.000 0.823 292 A HN 0.838 nan 8.150 nan 0.000 0.482 293 E N 0.457 120.665 120.200 0.014 0.000 2.392 293 E HA 0.149 4.499 4.350 0.001 0.000 0.264 293 E C 1.154 177.659 176.600 -0.158 0.000 1.024 293 E CA 0.024 56.336 56.400 -0.148 0.000 0.903 293 E CB 0.704 30.209 29.700 -0.325 0.000 0.963 293 E HN 0.298 nan 8.360 nan 0.000 0.432 294 K N 2.671 122.952 120.400 -0.197 0.000 2.059 294 K HA -0.172 4.149 4.320 0.001 0.000 0.212 294 K C 1.339 177.879 176.600 -0.101 0.000 1.050 294 K CA 1.766 57.978 56.287 -0.124 0.000 0.927 294 K CB -0.383 32.044 32.500 -0.120 0.000 0.714 294 K HN 0.638 nan 8.250 nan 0.000 0.447 295 G N -0.686 107.957 108.800 -0.261 0.000 3.124 295 G HA2 0.086 4.046 3.960 0.001 0.000 0.212 295 G HA3 0.086 4.046 3.960 0.001 0.000 0.212 295 G C 1.183 176.231 174.900 0.247 0.000 1.181 295 G CA 0.471 45.565 45.100 -0.010 0.000 0.803 295 G HN 0.405 nan 8.290 nan 0.000 0.529 296 A N 1.148 124.087 122.820 0.199 0.000 1.865 296 A HA 0.010 4.331 4.320 0.001 0.000 0.217 296 A C 2.731 180.363 177.584 0.081 0.000 1.191 296 A CA 2.554 54.790 52.037 0.331 0.000 0.623 296 A CB -0.771 18.408 19.000 0.298 0.000 0.826 296 A HN 0.525 nan 8.150 nan 0.000 0.444 297 R N -0.033 120.569 120.500 0.171 0.000 2.103 297 R HA -0.088 4.253 4.340 0.001 0.000 0.242 297 R C 2.081 178.432 176.300 0.085 0.000 1.142 297 R CA 1.895 58.094 56.100 0.166 0.000 0.960 297 R CB -1.509 28.959 30.300 0.280 0.000 0.858 297 R HN 0.674 nan 8.270 nan 0.000 0.439 298 I N 0.444 121.097 120.570 0.137 0.000 2.179 298 I HA -0.206 3.965 4.170 0.001 0.000 0.242 298 I C 3.129 179.365 176.117 0.199 0.000 1.088 298 I CA 1.333 62.742 61.300 0.182 0.000 1.357 298 I CB -0.467 37.639 38.000 0.176 0.000 1.051 298 I HN 0.483 nan 8.210 nan 0.000 0.409 299 A N 1.044 123.952 122.820 0.148 0.000 1.883 299 A HA -0.178 4.143 4.320 0.001 0.000 0.217 299 A C 2.300 179.832 177.584 -0.086 0.000 1.186 299 A CA 1.522 53.604 52.037 0.074 0.000 0.624 299 A CB -0.952 18.142 19.000 0.158 0.000 0.822 299 A HN 0.386 nan 8.150 nan 0.000 0.444 300 L N -0.855 120.202 121.223 -0.277 0.000 2.083 300 L HA -0.192 4.149 4.340 0.001 0.000 0.209 300 L C 3.080 179.825 176.870 -0.208 0.000 1.083 300 L CA 0.958 55.546 54.840 -0.419 0.000 0.752 300 L CB -0.534 41.130 42.059 -0.659 0.000 0.899 300 L HN 0.455 nan 8.230 nan 0.000 0.433 301 A N -0.876 121.885 122.820 -0.099 0.000 1.902 301 A HA -0.221 4.099 4.320 0.001 0.000 0.217 301 A C 2.081 179.582 177.584 -0.139 0.000 1.181 301 A CA 1.338 53.317 52.037 -0.097 0.000 0.623 301 A CB -0.801 18.157 19.000 -0.069 0.000 0.818 301 A HN 0.444 nan 8.150 nan 0.000 0.443 302 H N -1.685 117.345 119.070 -0.067 0.000 2.546 302 H HA 0.024 4.581 4.556 0.001 0.000 0.277 302 H C 0.962 176.239 175.328 -0.085 0.000 1.004 302 H CA 0.863 56.879 56.048 -0.055 0.000 1.231 302 H CB 0.234 29.981 29.762 -0.026 0.000 1.382 302 H HN 0.283 nan 8.280 nan 0.000 0.580 303 L N -0.007 121.194 121.223 -0.036 0.000 2.616 303 L HA 0.103 4.444 4.340 0.001 0.000 0.229 303 L C 0.764 177.572 176.870 -0.103 0.000 1.110 303 L CA 0.469 55.257 54.840 -0.086 0.000 0.884 303 L CB -0.023 41.951 42.059 -0.141 0.000 1.115 303 L HN -0.050 nan 8.230 nan 0.000 0.481 304 S N 0.451 116.085 115.700 -0.110 0.000 3.631 304 S HA -0.217 4.254 4.470 0.001 0.000 0.366 304 S C 0.336 174.866 174.600 -0.117 0.000 0.993 304 S CA 0.694 58.832 58.200 -0.104 0.000 1.167 304 S CB -1.301 61.850 63.200 -0.081 0.000 0.909 304 S HN 0.385 nan 8.310 nan 0.000 0.478 305 M N 0.848 120.351 119.600 -0.163 0.000 2.465 305 M HA 0.559 5.040 4.480 0.001 0.000 0.316 305 M C -0.004 176.171 176.300 -0.209 0.000 1.121 305 M CA -0.084 55.100 55.300 -0.193 0.000 0.934 305 M CB 2.134 34.586 32.600 -0.247 0.000 1.692 305 M HN 0.306 nan 8.290 nan 0.000 0.444 306 E N 3.058 123.141 120.200 -0.195 0.000 2.267 306 E HA 0.576 4.927 4.350 0.001 0.000 0.248 306 E C -2.981 173.482 176.600 -0.230 0.000 0.899 306 E CA -1.928 54.390 56.400 -0.137 0.000 0.764 306 E CB 0.635 30.297 29.700 -0.064 0.000 1.227 306 E HN 0.366 nan 8.360 nan 0.000 0.421 307 P HA 0.120 nan 4.420 nan 0.000 0.268 307 P C -0.032 177.233 177.300 -0.058 0.000 1.208 307 P CA -0.020 62.986 63.100 -0.157 0.000 0.777 307 P CB 0.485 32.165 31.700 -0.033 0.000 0.875 308 Y N 0.335 120.751 120.300 0.193 0.000 2.365 308 Y HA 0.083 4.633 4.550 0.001 0.000 0.293 308 Y C 0.835 176.889 175.900 0.257 0.000 1.119 308 Y CA 0.667 58.880 58.100 0.189 0.000 1.203 308 Y CB -0.177 38.363 38.460 0.134 0.000 1.026 308 Y HN 0.138 nan 8.280 nan 0.000 0.549 309 L N 0.454 121.942 121.223 0.442 0.000 2.296 309 L HA 0.285 4.626 4.340 0.001 0.000 0.286 309 L C -1.088 176.056 176.870 0.458 0.000 1.023 309 L CA -1.056 54.026 54.840 0.404 0.000 0.812 309 L CB 0.709 42.961 42.059 0.322 0.000 1.223 309 L HN 0.082 nan 8.230 nan 0.000 0.421 310 H N 5.045 124.229 119.070 0.189 0.000 2.683 310 H HA 0.396 4.952 4.556 0.001 0.000 0.270 310 H C 0.318 175.724 175.328 0.130 0.000 1.201 310 H CA -0.272 55.870 56.048 0.157 0.000 1.277 310 H CB 0.858 30.660 29.762 0.066 0.000 1.400 310 H HN 0.373 nan 8.280 nan 0.000 0.504 311 M N 0.954 120.691 119.600 0.228 0.000 2.347 311 M HA 0.296 4.777 4.480 0.001 0.000 0.302 311 M C 1.076 177.453 176.300 0.128 0.000 1.051 311 M CA 0.008 55.399 55.300 0.152 0.000 0.988 311 M CB -0.300 32.362 32.600 0.103 0.000 1.475 311 M HN 0.638 nan 8.290 nan 0.000 0.530 312 A N 1.248 124.155 122.820 0.145 0.000 2.748 312 A HA -0.227 4.093 4.320 0.001 0.000 0.297 312 A C 0.346 178.005 177.584 0.124 0.000 1.508 312 A CA 0.858 52.964 52.037 0.114 0.000 0.799 312 A CB -2.115 16.926 19.000 0.069 0.000 1.011 312 A HN 0.561 nan 8.150 nan 0.000 0.500 313 M N -0.957 118.753 119.600 0.183 0.000 2.274 313 M HA 0.502 4.983 4.480 0.001 0.000 0.344 313 M C 1.377 177.799 176.300 0.203 0.000 1.161 313 M CA 0.378 55.761 55.300 0.139 0.000 1.126 313 M CB 0.928 33.527 32.600 -0.000 0.000 1.522 313 M HN 0.504 nan 8.290 nan 0.000 0.461 314 R N 1.441 122.017 120.500 0.127 0.000 2.508 314 R HA 0.138 4.479 4.340 0.001 0.000 0.420 314 R C 0.227 176.574 176.300 0.080 0.000 0.866 314 R CA -0.257 55.912 56.100 0.115 0.000 1.103 314 R CB -0.368 29.975 30.300 0.072 0.000 1.657 314 R HN 0.609 nan 8.270 nan 0.000 0.562 315 L N 1.089 122.352 121.223 0.067 0.000 2.044 315 L HA 0.304 4.645 4.340 0.001 0.000 0.205 315 L C 1.009 177.911 176.870 0.052 0.000 1.075 315 L CA 2.623 57.490 54.840 0.045 0.000 0.747 315 L CB -0.370 41.704 42.059 0.024 0.000 0.903 315 L HN 0.561 nan 8.230 nan 0.000 0.435 316 G N -0.965 107.874 108.800 0.065 0.000 2.527 316 G HA2 -0.279 3.682 3.960 0.001 0.000 0.227 316 G HA3 -0.279 3.682 3.960 0.001 0.000 0.227 316 G C 0.303 175.234 174.900 0.051 0.000 1.291 316 G CA 0.075 45.215 45.100 0.066 0.000 0.904 316 G HN 0.517 nan 8.290 nan 0.000 0.577 317 E N -1.795 118.435 120.200 0.051 0.000 3.975 317 E HA -0.230 4.121 4.350 0.001 0.000 0.342 317 E C 1.581 178.214 176.600 0.055 0.000 0.677 317 E CA 2.016 58.445 56.400 0.048 0.000 1.238 317 E CB -1.576 28.147 29.700 0.038 0.000 1.665 317 E HN 2.760 nan 8.360 nan 0.000 0.429 318 G N -0.287 108.551 108.800 0.062 0.000 2.159 318 G HA2 -0.346 3.615 3.960 0.001 0.000 0.227 318 G HA3 -0.346 3.615 3.960 0.001 0.000 0.227 318 G C 0.854 175.789 174.900 0.058 0.000 0.986 318 G CA 1.046 46.190 45.100 0.074 0.000 0.651 318 G HN 0.734 nan 8.290 nan 0.000 0.523 319 S N -0.217 115.501 115.700 0.030 0.000 2.368 319 S HA 0.063 4.533 4.470 0.001 0.000 0.225 319 S C 2.503 177.079 174.600 -0.039 0.000 1.030 319 S CA 1.844 60.041 58.200 -0.005 0.000 0.999 319 S CB -0.772 62.413 63.200 -0.025 0.000 0.844 319 S HN 1.544 nan 8.310 nan 0.000 0.459 320 G N 1.565 110.317 108.800 -0.080 0.000 2.418 320 G HA2 0.091 4.051 3.960 0.001 0.000 0.217 320 G HA3 0.091 4.051 3.960 0.001 0.000 0.217 320 G C 1.666 176.618 174.900 0.086 0.000 1.158 320 G CA 0.807 45.822 45.100 -0.142 0.000 0.771 320 G HN 0.768 nan 8.290 nan 0.000 0.545 321 A N 1.221 124.118 122.820 0.129 0.000 1.902 321 A HA 0.260 4.581 4.320 0.001 0.000 0.217 321 A C 2.812 180.455 177.584 0.099 0.000 1.181 321 A CA 2.254 54.375 52.037 0.139 0.000 0.623 321 A CB -0.783 18.299 19.000 0.137 0.000 0.818 321 A HN 0.770 nan 8.150 nan 0.000 0.443 322 A N -0.702 122.159 122.820 0.068 0.000 1.933 322 A HA -0.028 4.293 4.320 0.001 0.000 0.218 322 A C 2.086 179.694 177.584 0.040 0.000 1.175 322 A CA 1.664 53.730 52.037 0.049 0.000 0.628 322 A CB -0.559 18.461 19.000 0.034 0.000 0.814 322 A HN 0.624 nan 8.150 nan 0.000 0.444 323 L N -0.601 120.643 121.223 0.034 0.000 2.201 323 L HA 0.010 4.351 4.340 0.001 0.000 0.212 323 L C 2.408 179.311 176.870 0.055 0.000 1.105 323 L CA 1.842 56.701 54.840 0.032 0.000 0.775 323 L CB -0.397 41.667 42.059 0.010 0.000 0.913 323 L HN 0.323 nan 8.230 nan 0.000 0.440 324 A N -1.640 121.229 122.820 0.083 0.000 2.218 324 A HA 0.021 4.341 4.320 0.001 0.000 0.209 324 A C 2.119 179.735 177.584 0.053 0.000 1.168 324 A CA 0.555 52.648 52.037 0.094 0.000 0.804 324 A CB -0.450 18.654 19.000 0.172 0.000 0.834 324 A HN 0.447 nan 8.150 nan 0.000 0.482 325 M N -0.160 119.468 119.600 0.047 0.000 2.149 325 M HA -0.108 4.373 4.480 0.001 0.000 0.261 325 M C -0.747 175.558 176.300 0.008 0.000 1.064 325 M CA 1.732 57.048 55.300 0.028 0.000 1.102 325 M CB -1.206 31.408 32.600 0.025 0.000 1.369 325 M HN 0.142 nan 8.290 nan 0.000 0.408 326 P HA -0.091 nan 4.420 nan 0.000 0.220 326 P C 1.255 178.545 177.300 -0.017 0.000 1.148 326 P CA 1.192 64.292 63.100 -0.000 0.000 0.803 326 P CB -0.129 31.575 31.700 0.006 0.000 0.782 327 I N -1.577 118.971 120.570 -0.035 0.000 2.353 327 I HA -0.171 3.999 4.170 0.001 0.000 0.248 327 I C 2.077 178.132 176.117 -0.104 0.000 1.119 327 I CA 1.123 62.367 61.300 -0.093 0.000 1.417 327 I CB -0.583 37.313 38.000 -0.173 0.000 1.078 327 I HN -0.174 nan 8.210 nan 0.000 0.421 328 V N 0.725 120.597 119.914 -0.070 0.000 2.358 328 V HA -0.250 3.871 4.120 0.001 0.000 0.246 328 V C 2.298 178.380 176.094 -0.020 0.000 1.047 328 V CA 1.813 64.086 62.300 -0.046 0.000 1.035 328 V CB -0.651 31.166 31.823 -0.010 0.000 0.658 328 V HN 0.423 nan 8.190 nan 0.000 0.452 329 E N 0.276 120.471 120.200 -0.009 0.000 2.153 329 E HA -0.172 4.179 4.350 0.001 0.000 0.194 329 E C 2.302 178.914 176.600 0.020 0.000 0.988 329 E CA 1.176 57.581 56.400 0.008 0.000 0.811 329 E CB -0.284 29.420 29.700 0.006 0.000 0.746 329 E HN 0.614 nan 8.360 nan 0.000 0.466 330 A N 1.470 124.292 122.820 0.002 0.000 1.898 330 A HA -0.083 4.238 4.320 0.001 0.000 0.216 330 A C 2.389 179.987 177.584 0.024 0.000 1.181 330 A CA 1.535 53.577 52.037 0.009 0.000 0.620 330 A CB -0.514 18.478 19.000 -0.012 0.000 0.819 330 A HN 0.289 nan 8.150 nan 0.000 0.442 331 A N -1.056 121.767 122.820 0.006 0.000 1.933 331 A HA -0.142 4.178 4.320 0.001 0.000 0.218 331 A C 2.262 179.893 177.584 0.078 0.000 1.175 331 A CA 1.660 53.712 52.037 0.025 0.000 0.628 331 A CB -1.139 17.853 19.000 -0.013 0.000 0.814 331 A HN 0.602 nan 8.150 nan 0.000 0.444 332 C N -1.171 118.176 119.300 0.079 0.000 2.466 332 C HA 0.153 4.614 4.460 0.001 0.000 0.278 332 C C 3.298 178.441 174.990 0.255 0.000 1.288 332 C CA 0.564 59.676 59.018 0.156 0.000 1.722 332 C CB -1.245 26.577 27.740 0.137 0.000 2.017 332 C HN 0.708 nan 8.230 nan 0.000 0.488 333 A N 0.524 123.443 122.820 0.166 0.000 1.902 333 A HA -0.229 4.092 4.320 0.001 0.000 0.217 333 A C 2.226 179.901 177.584 0.152 0.000 1.181 333 A CA 1.989 54.120 52.037 0.157 0.000 0.623 333 A CB -0.745 18.308 19.000 0.088 0.000 0.818 333 A HN 0.646 nan 8.150 nan 0.000 0.443 334 M N -1.641 118.032 119.600 0.122 0.000 2.080 334 M HA -0.160 4.321 4.480 0.001 0.000 0.260 334 M C 2.113 178.481 176.300 0.114 0.000 1.068 334 M CA 2.374 57.730 55.300 0.093 0.000 1.109 334 M CB -0.370 32.275 32.600 0.076 0.000 1.342 334 M HN 0.422 nan 8.290 nan 0.000 0.405 335 F N 0.675 120.619 119.950 -0.010 0.000 2.095 335 F HA -0.290 4.237 4.527 0.001 0.000 0.298 335 F C 2.294 178.047 175.800 -0.078 0.000 1.104 335 F CA 2.046 60.006 58.000 -0.067 0.000 1.232 335 F CB -0.375 38.495 39.000 -0.218 0.000 0.987 335 F HN 0.320 nan 8.300 nan 0.000 0.475 336 H N -0.960 118.285 119.070 0.292 0.000 2.497 336 H HA 0.129 4.685 4.556 0.001 0.000 0.282 336 H C 1.260 176.636 175.328 0.080 0.000 1.003 336 H CA 1.364 57.514 56.048 0.170 0.000 1.307 336 H CB -0.272 29.599 29.762 0.182 0.000 1.437 336 H HN 0.473 nan 8.280 nan 0.000 0.544 337 N N -0.318 118.485 118.700 0.171 0.000 2.294 337 N HA 0.097 4.837 4.740 0.001 0.000 0.186 337 N C 0.267 175.805 175.510 0.046 0.000 1.107 337 N CA -0.193 52.916 53.050 0.098 0.000 0.884 337 N CB 0.880 39.419 38.487 0.087 0.000 1.030 337 N HN 0.023 nan 8.380 nan 0.000 0.482 338 M N 1.257 120.869 119.600 0.021 0.000 2.245 338 M HA 0.134 4.615 4.480 0.001 0.000 0.330 338 M C 1.014 177.291 176.300 -0.038 0.000 1.098 338 M CA -0.145 55.144 55.300 -0.017 0.000 1.172 338 M CB 0.620 33.194 32.600 -0.044 0.000 1.467 338 M HN 0.080 nan 8.290 nan 0.000 0.454 339 G N 1.529 110.305 108.800 -0.040 0.000 2.616 339 G HA2 0.339 4.299 3.960 0.001 0.000 0.268 339 G HA3 0.339 4.299 3.960 0.001 0.000 0.268 339 G C -0.839 174.011 174.900 -0.084 0.000 1.213 339 G CA -0.585 44.487 45.100 -0.046 0.000 0.926 339 G HN 0.743 nan 8.290 nan 0.000 0.523 340 E N -0.251 119.901 120.200 -0.080 0.000 2.195 340 E HA 0.259 4.610 4.350 0.001 0.000 0.271 340 E C 0.957 177.513 176.600 -0.074 0.000 0.923 340 E CA -0.690 55.647 56.400 -0.107 0.000 0.790 340 E CB 2.460 32.094 29.700 -0.111 0.000 1.155 340 E HN 0.279 nan 8.360 nan 0.000 0.402 341 L N 1.557 122.733 121.223 -0.078 0.000 2.191 341 L HA -0.218 4.123 4.340 0.001 0.000 0.212 341 L C 2.289 179.132 176.870 -0.044 0.000 1.103 341 L CA 1.074 55.881 54.840 -0.055 0.000 0.769 341 L CB -0.483 41.543 42.059 -0.055 0.000 0.908 341 L HN 0.701 nan 8.230 nan 0.000 0.438 342 A N 0.360 123.151 122.820 -0.048 0.000 1.873 342 A HA -0.083 4.238 4.320 0.001 0.000 0.218 342 A C 1.634 179.202 177.584 -0.027 0.000 1.193 342 A CA 1.630 53.646 52.037 -0.035 0.000 0.629 342 A CB -0.622 18.357 19.000 -0.035 0.000 0.826 342 A HN 0.384 nan 8.150 nan 0.000 0.447 343 A N 0.000 122.804 122.820 -0.027 0.000 2.254 343 A HA 0.000 4.321 4.320 0.001 0.000 0.244 343 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 343 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486