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 3e5m_1_A DATA FIRST_RESID 5 DATA SEQUENCE KLVVVFGGTG AQGGSVARTL LEDGTFKVRV VTRNPRKKAA KELRLQGAEV DATA SEQUENCE VQGDQDDQVI MELALNGAYA TFIVTNAWES CSQEQEVKQG KLLADLARRL DATA SEQUENCE GLHYVVYSGL ENIKKLTAGR LAAAHFDGKG EVEEYFRDIG VPMTSVRLPC DATA SEQUENCE YFENLLSHFL PQKAPDGKSY LLSLPTGDVP MDGMSVSDLG PVVLSLLKMP DATA SEQUENCE EKYVGQNIGL STCRHTAEEY AALLTKHTRK VVHDAKMTPE DYEKLGFPGA DATA SEQUENCE RDLANMFRFY ALRPDRDIEL TLRLNPKALT LDQWLEQHKG DFNL 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.731 176.600 0.218 0.000 0.988 5 K CA 0.000 56.362 56.287 0.126 0.000 0.838 5 K CB 0.000 32.551 32.500 0.086 0.000 1.064 6 L N 3.656 124.962 121.223 0.138 0.000 2.660 6 L HA 0.031 4.371 4.340 0.001 0.000 0.272 6 L C -0.835 176.107 176.870 0.120 0.000 1.194 6 L CA 0.162 55.075 54.840 0.121 0.000 0.945 6 L CB 0.411 42.514 42.059 0.073 0.000 1.212 6 L HN -0.052 nan 8.230 nan 0.000 0.490 7 V N 5.812 125.773 119.914 0.078 0.000 2.448 7 V HA 0.311 4.432 4.120 0.001 0.000 0.295 7 V C -0.168 175.916 176.094 -0.018 0.000 1.025 7 V CA -0.682 61.617 62.300 -0.001 0.000 0.859 7 V CB 1.933 33.702 31.823 -0.090 0.000 0.988 7 V HN 0.379 nan 8.190 nan 0.000 0.431 8 V N 5.811 125.696 119.914 -0.048 0.000 2.370 8 V HA 0.414 4.534 4.120 0.001 0.000 0.279 8 V C -0.034 175.976 176.094 -0.139 0.000 1.029 8 V CA -0.550 61.673 62.300 -0.129 0.000 0.870 8 V CB 1.572 33.291 31.823 -0.174 0.000 0.984 8 V HN 0.579 nan 8.190 nan 0.000 0.451 9 V N 6.054 125.876 119.914 -0.154 0.000 2.370 9 V HA 0.472 4.593 4.120 0.001 0.000 0.283 9 V C -0.258 175.745 176.094 -0.152 0.000 1.023 9 V CA -0.363 61.929 62.300 -0.012 0.000 0.857 9 V CB 1.293 33.163 31.823 0.078 0.000 0.985 9 V HN 0.648 nan 8.190 nan 0.000 0.443 10 F N 2.007 121.987 119.950 0.049 0.000 2.378 10 F HA 0.584 5.112 4.527 0.001 0.000 0.325 10 F C 1.391 177.177 175.800 -0.024 0.000 1.097 10 F CA 0.562 58.546 58.000 -0.026 0.000 1.079 10 F CB 1.319 40.253 39.000 -0.109 0.000 1.240 10 F HN 0.696 nan 8.300 nan 0.000 0.519 11 G N 1.446 110.362 108.800 0.193 0.000 2.366 11 G HA2 -0.235 3.725 3.960 0.001 0.000 0.299 11 G HA3 -0.235 3.725 3.960 0.001 0.000 0.299 11 G C 0.999 175.980 174.900 0.135 0.000 1.020 11 G CA 0.421 45.560 45.100 0.064 0.000 1.026 11 G HN 1.210 nan 8.290 nan 0.000 0.512 12 G N -1.227 107.656 108.800 0.139 0.000 2.572 12 G HA2 0.127 4.087 3.960 0.001 0.000 0.216 12 G HA3 0.127 4.087 3.960 0.001 0.000 0.216 12 G C 1.432 176.418 174.900 0.143 0.000 1.133 12 G CA 1.635 46.813 45.100 0.131 0.000 0.791 12 G HN 0.563 nan 8.290 nan 0.000 0.538 13 T N 0.516 115.182 114.554 0.187 0.000 3.088 13 T HA 0.237 4.587 4.350 0.001 0.000 0.259 13 T C 1.523 176.385 174.700 0.271 0.000 1.122 13 T CA 0.480 62.712 62.100 0.220 0.000 1.095 13 T CB 0.262 69.287 68.868 0.262 0.000 0.930 13 T HN 0.316 nan 8.240 nan 0.000 0.508 14 G N -0.032 108.940 108.800 0.286 0.000 2.525 14 G HA2 0.539 4.499 3.960 0.001 0.000 0.287 14 G HA3 0.539 4.499 3.960 0.001 0.000 0.287 14 G C 1.132 176.155 174.900 0.205 0.000 1.350 14 G CA -0.017 45.261 45.100 0.297 0.000 1.039 14 G HN 0.189 nan 8.290 nan 0.000 0.513 15 A N -1.507 121.436 122.820 0.205 0.000 1.970 15 A HA 0.043 4.364 4.320 0.001 0.000 0.216 15 A C 2.194 179.837 177.584 0.098 0.000 1.170 15 A CA 1.458 53.587 52.037 0.153 0.000 0.645 15 A CB -0.270 18.850 19.000 0.200 0.000 0.816 15 A HN 0.624 nan 8.150 nan 0.000 0.447 16 Q N -1.018 118.863 119.800 0.135 0.000 2.089 16 Q HA -0.026 4.315 4.340 0.001 0.000 0.195 16 Q C 2.127 178.255 176.000 0.213 0.000 0.963 16 Q CA 1.142 57.034 55.803 0.147 0.000 0.834 16 Q CB -0.244 28.624 28.738 0.217 0.000 0.906 16 Q HN 0.633 nan 8.270 nan 0.000 0.452 17 G N -0.030 108.942 108.800 0.286 0.000 2.603 17 G HA2 -0.042 3.919 3.960 0.001 0.000 0.214 17 G HA3 -0.042 3.919 3.960 0.001 0.000 0.214 17 G C 1.272 176.253 174.900 0.136 0.000 1.140 17 G CA 0.580 45.866 45.100 0.309 0.000 0.800 17 G HN 0.418 nan 8.290 nan 0.000 0.533 18 G N 0.737 109.605 108.800 0.114 0.000 2.418 18 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 18 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 18 G C 2.033 176.956 174.900 0.039 0.000 1.158 18 G CA 1.506 46.654 45.100 0.080 0.000 0.771 18 G HN 0.460 nan 8.290 nan 0.000 0.545 19 S N -0.386 115.323 115.700 0.014 0.000 2.383 19 S HA -0.083 4.388 4.470 0.001 0.000 0.227 19 S C 2.471 177.029 174.600 -0.069 0.000 1.026 19 S CA 1.520 59.703 58.200 -0.028 0.000 0.981 19 S CB -0.214 62.953 63.200 -0.055 0.000 0.818 19 S HN 0.108 nan 8.310 nan 0.000 0.472 20 V N 2.029 121.867 119.914 -0.126 0.000 2.379 20 V HA -0.016 4.105 4.120 0.001 0.000 0.245 20 V C 2.910 178.959 176.094 -0.076 0.000 1.044 20 V CA 1.537 63.716 62.300 -0.201 0.000 1.036 20 V CB -1.333 30.212 31.823 -0.463 0.000 0.664 20 V HN 0.597 nan 8.190 nan 0.000 0.453 21 A N -0.064 122.747 122.820 -0.016 0.000 1.940 21 A HA -0.232 4.089 4.320 0.001 0.000 0.219 21 A C 2.396 179.991 177.584 0.018 0.000 1.176 21 A CA 1.839 53.885 52.037 0.016 0.000 0.631 21 A CB -0.455 18.566 19.000 0.035 0.000 0.814 21 A HN 0.502 nan 8.150 nan 0.000 0.446 22 R N -1.132 119.376 120.500 0.012 0.000 2.073 22 R HA -0.054 4.286 4.340 0.001 0.000 0.229 22 R C 2.197 178.506 176.300 0.014 0.000 1.120 22 R CA 1.721 57.831 56.100 0.017 0.000 0.967 22 R CB -0.574 29.737 30.300 0.019 0.000 0.862 22 R HN 0.542 nan 8.270 nan 0.000 0.436 23 T N 1.531 116.086 114.554 0.001 0.000 2.867 23 T HA -0.022 4.329 4.350 0.001 0.000 0.268 23 T C 1.826 176.545 174.700 0.033 0.000 1.057 23 T CA 0.810 62.914 62.100 0.006 0.000 1.136 23 T CB -0.006 68.853 68.868 -0.015 0.000 0.874 23 T HN 0.128 nan 8.240 nan 0.000 0.466 24 L N 0.105 121.356 121.223 0.046 0.000 2.179 24 L HA 0.111 4.451 4.340 0.001 0.000 0.208 24 L C 2.360 179.277 176.870 0.077 0.000 1.096 24 L CA 0.767 55.669 54.840 0.103 0.000 0.779 24 L CB -0.516 41.624 42.059 0.135 0.000 0.922 24 L HN 0.252 nan 8.230 nan 0.000 0.443 25 L N -0.190 121.062 121.223 0.049 0.000 2.056 25 L HA -0.202 4.139 4.340 0.001 0.000 0.207 25 L C 2.610 179.492 176.870 0.021 0.000 1.078 25 L CA 1.261 56.122 54.840 0.034 0.000 0.749 25 L CB -0.356 41.720 42.059 0.028 0.000 0.901 25 L HN 0.305 nan 8.230 nan 0.000 0.433 26 E N 0.102 120.313 120.200 0.019 0.000 2.072 26 E HA -0.275 4.076 4.350 0.001 0.000 0.191 26 E C 1.629 178.232 176.600 0.004 0.000 0.985 26 E CA 1.555 57.962 56.400 0.012 0.000 0.801 26 E CB 0.137 29.844 29.700 0.013 0.000 0.750 26 E HN 0.369 nan 8.360 nan 0.000 0.452 27 D N -0.845 119.559 120.400 0.007 0.000 2.162 27 D HA -0.015 4.625 4.640 0.001 0.000 0.203 27 D C 0.855 177.133 176.300 -0.035 0.000 0.967 27 D CA 1.311 55.305 54.000 -0.010 0.000 0.840 27 D CB 0.017 40.818 40.800 0.001 0.000 0.972 27 D HN 0.321 nan 8.370 nan 0.000 0.482 28 G N -0.163 108.623 108.800 -0.023 0.000 2.295 28 G HA2 -0.295 3.666 3.960 0.001 0.000 0.287 28 G HA3 -0.295 3.666 3.960 0.001 0.000 0.287 28 G C 0.923 175.758 174.900 -0.107 0.000 1.055 28 G CA 1.087 46.163 45.100 -0.039 0.000 0.922 28 G HN 0.432 nan 8.290 nan 0.000 0.503 29 T N -2.541 111.893 114.554 -0.200 0.000 3.033 29 T HA 0.447 4.798 4.350 0.001 0.000 0.248 29 T C 0.795 175.166 174.700 -0.548 0.000 1.040 29 T CA 0.647 62.469 62.100 -0.464 0.000 1.133 29 T CB 0.315 68.744 68.868 -0.733 0.000 0.895 29 T HN 0.365 nan 8.240 nan 0.000 0.465 30 F N 1.303 121.258 119.950 0.008 0.000 2.480 30 F HA 0.529 5.057 4.527 0.001 0.000 0.329 30 F C 0.465 176.273 175.800 0.013 0.000 1.091 30 F CA -1.597 56.413 58.000 0.016 0.000 0.972 30 F CB 1.348 40.386 39.000 0.063 0.000 1.150 30 F HN -0.325 nan 8.300 nan 0.000 0.467 31 K N 1.243 121.756 120.400 0.189 0.000 2.485 31 K HA 0.267 4.587 4.320 0.001 0.000 0.277 31 K C -0.842 175.830 176.600 0.120 0.000 0.990 31 K CA -0.066 56.289 56.287 0.113 0.000 0.994 31 K CB 1.237 33.784 32.500 0.078 0.000 0.906 31 K HN 0.482 nan 8.250 nan 0.000 0.488 32 V N 4.911 124.869 119.914 0.073 0.000 2.443 32 V HA 0.310 4.431 4.120 0.001 0.000 0.293 32 V C -1.000 175.103 176.094 0.015 0.000 1.021 32 V CA -0.746 61.583 62.300 0.049 0.000 0.848 32 V CB 1.363 33.217 31.823 0.052 0.000 0.998 32 V HN 0.732 nan 8.190 nan 0.000 0.424 33 R N 5.807 126.299 120.500 -0.014 0.000 2.272 33 R HA 0.606 4.947 4.340 0.001 0.000 0.323 33 R C -1.478 174.767 176.300 -0.092 0.000 1.002 33 R CA -0.415 55.658 56.100 -0.045 0.000 0.900 33 R CB 1.455 31.722 30.300 -0.055 0.000 1.151 33 R HN 0.615 nan 8.270 nan 0.000 0.507 34 V N 5.276 125.153 119.914 -0.061 0.000 2.498 34 V HA 0.198 4.319 4.120 0.001 0.000 0.279 34 V C 0.182 176.219 176.094 -0.096 0.000 1.048 34 V CA -0.564 61.693 62.300 -0.072 0.000 0.967 34 V CB 1.558 33.376 31.823 -0.009 0.000 0.988 34 V HN 0.427 nan 8.190 nan 0.000 0.473 35 V N 4.652 124.464 119.914 -0.171 0.000 2.439 35 V HA 0.536 4.657 4.120 0.001 0.000 0.282 35 V C 0.267 176.380 176.094 0.032 0.000 1.039 35 V CA -0.136 62.095 62.300 -0.116 0.000 0.913 35 V CB 1.579 33.232 31.823 -0.284 0.000 0.983 35 V HN 1.013 nan 8.190 nan 0.000 0.460 36 T N 4.479 119.075 114.554 0.070 0.000 2.916 36 T HA 0.384 4.735 4.350 0.001 0.000 0.298 36 T C 0.820 175.596 174.700 0.127 0.000 1.031 36 T CA -0.766 61.407 62.100 0.121 0.000 0.993 36 T CB 2.133 71.067 68.868 0.110 0.000 1.045 36 T HN 0.553 nan 8.240 nan 0.000 0.454 37 R N 1.178 121.779 120.500 0.168 0.000 2.115 37 R HA 0.049 4.390 4.340 0.001 0.000 0.230 37 R C 0.437 176.807 176.300 0.117 0.000 1.111 37 R CA 0.705 56.894 56.100 0.147 0.000 0.976 37 R CB 0.090 30.501 30.300 0.184 0.000 0.870 37 R HN 0.344 nan 8.270 nan 0.000 0.445 38 N N -0.160 118.611 118.700 0.119 0.000 2.540 38 N HA 0.176 4.917 4.740 0.001 0.000 0.275 38 N C -2.563 172.989 175.510 0.071 0.000 1.053 38 N CA -2.200 50.897 53.050 0.079 0.000 0.876 38 N CB 1.913 40.435 38.487 0.059 0.000 1.284 38 N HN -0.220 nan 8.380 nan 0.000 0.518 39 P HA 0.347 nan 4.420 nan 0.000 0.282 39 P C 0.303 177.625 177.300 0.037 0.000 1.373 39 P CA 0.072 63.202 63.100 0.050 0.000 1.001 39 P CB 0.517 32.245 31.700 0.046 0.000 1.489 40 R N -0.233 120.287 120.500 0.032 0.000 2.310 40 R HA 0.125 4.466 4.340 0.001 0.000 0.202 40 R C 0.835 177.148 176.300 0.022 0.000 0.933 40 R CA -0.176 55.938 56.100 0.024 0.000 1.054 40 R CB -0.151 30.160 30.300 0.019 0.000 0.985 40 R HN 0.116 nan 8.270 nan 0.000 0.489 41 K N 1.948 122.364 120.400 0.027 0.000 2.542 41 K HA -0.121 4.199 4.320 0.001 0.000 0.276 41 K C 0.745 177.359 176.600 0.023 0.000 0.963 41 K CA 0.665 56.966 56.287 0.024 0.000 0.975 41 K CB 0.531 33.052 32.500 0.036 0.000 0.901 41 K HN -0.159 nan 8.250 nan 0.000 0.506 42 K N 1.798 122.209 120.400 0.018 0.000 2.487 42 K HA 0.022 4.342 4.320 0.001 0.000 0.192 42 K C 0.788 177.405 176.600 0.027 0.000 1.027 42 K CA 0.672 56.970 56.287 0.019 0.000 1.054 42 K CB 0.217 32.724 32.500 0.012 0.000 0.824 42 K HN 0.640 nan 8.250 nan 0.000 0.510 43 A N -0.059 122.782 122.820 0.036 0.000 2.035 43 A HA 0.203 4.523 4.320 0.001 0.000 0.208 43 A C 2.002 179.619 177.584 0.055 0.000 1.206 43 A CA 0.704 52.770 52.037 0.049 0.000 0.773 43 A CB 0.046 19.084 19.000 0.063 0.000 0.878 43 A HN 0.244 nan 8.150 nan 0.000 0.469 44 A N 0.048 122.901 122.820 0.055 0.000 2.067 44 A HA 0.014 4.335 4.320 0.001 0.000 0.217 44 A C 2.013 179.621 177.584 0.039 0.000 1.156 44 A CA 1.497 53.566 52.037 0.053 0.000 0.683 44 A CB -0.317 18.718 19.000 0.058 0.000 0.808 44 A HN 0.442 nan 8.150 nan 0.000 0.455 45 K N 0.368 120.788 120.400 0.033 0.000 2.026 45 K HA -0.193 4.128 4.320 0.001 0.000 0.208 45 K C 1.692 178.307 176.600 0.026 0.000 1.048 45 K CA 1.784 58.087 56.287 0.026 0.000 0.929 45 K CB -0.176 32.338 32.500 0.022 0.000 0.713 45 K HN 0.630 nan 8.250 nan 0.000 0.439 46 E N 0.579 120.796 120.200 0.029 0.000 2.150 46 E HA -0.165 4.185 4.350 0.001 0.000 0.193 46 E C 2.100 178.717 176.600 0.028 0.000 0.985 46 E CA 0.937 57.353 56.400 0.027 0.000 0.814 46 E CB -0.036 29.683 29.700 0.031 0.000 0.752 46 E HN 0.282 nan 8.360 nan 0.000 0.466 47 L N 0.471 121.713 121.223 0.032 0.000 2.044 47 L HA -0.093 4.248 4.340 0.001 0.000 0.205 47 L C 2.716 179.601 176.870 0.024 0.000 1.075 47 L CA 0.930 55.788 54.840 0.031 0.000 0.747 47 L CB -0.315 41.765 42.059 0.036 0.000 0.903 47 L HN 0.021 nan 8.230 nan 0.000 0.435 48 R N 0.486 121.000 120.500 0.023 0.000 2.117 48 R HA -0.181 4.160 4.340 0.001 0.000 0.243 48 R C 2.180 178.490 176.300 0.017 0.000 1.143 48 R CA 1.498 57.609 56.100 0.019 0.000 0.968 48 R CB -0.200 30.112 30.300 0.019 0.000 0.863 48 R HN 0.337 nan 8.270 nan 0.000 0.444 49 L N -0.303 120.931 121.223 0.018 0.000 2.270 49 L HA -0.041 4.299 4.340 0.001 0.000 0.210 49 L C 1.944 178.823 176.870 0.015 0.000 1.104 49 L CA 0.830 55.679 54.840 0.015 0.000 0.804 49 L CB -0.026 42.042 42.059 0.015 0.000 0.937 49 L HN 0.155 nan 8.230 nan 0.000 0.450 50 Q N -0.300 119.510 119.800 0.017 0.000 2.403 50 Q HA 0.119 4.460 4.340 0.001 0.000 0.203 50 Q C 1.268 177.278 176.000 0.017 0.000 0.932 50 Q CA 0.622 56.435 55.803 0.017 0.000 0.945 50 Q CB 0.573 29.323 28.738 0.020 0.000 1.045 50 Q HN 0.521 nan 8.270 nan 0.000 0.511 51 G N -0.640 108.170 108.800 0.016 0.000 2.205 51 G HA2 -0.164 3.797 3.960 0.001 0.000 0.180 51 G HA3 -0.164 3.797 3.960 0.001 0.000 0.180 51 G C 0.056 174.967 174.900 0.018 0.000 1.004 51 G CA -0.264 44.845 45.100 0.016 0.000 0.670 51 G HN 0.429 nan 8.290 nan 0.000 0.496 52 A N 0.216 123.048 122.820 0.019 0.000 2.316 52 A HA 0.700 5.021 4.320 0.001 0.000 0.284 52 A C 0.322 177.914 177.584 0.013 0.000 1.115 52 A CA 0.131 52.178 52.037 0.018 0.000 0.812 52 A CB 0.698 19.709 19.000 0.019 0.000 1.064 52 A HN 0.431 nan 8.150 nan 0.000 0.489 53 E N 2.265 122.470 120.200 0.008 0.000 1.963 53 E HA 0.375 4.726 4.350 0.001 0.000 0.274 53 E C -1.160 175.439 176.600 -0.003 0.000 1.061 53 E CA -0.312 56.091 56.400 0.004 0.000 0.847 53 E CB 0.386 30.088 29.700 0.002 0.000 1.083 53 E HN 0.386 nan 8.360 nan 0.000 0.402 54 V N 5.941 125.858 119.914 0.005 0.000 2.427 54 V HA 0.125 4.245 4.120 0.001 0.000 0.268 54 V C 0.439 176.536 176.094 0.005 0.000 1.046 54 V CA -0.371 61.932 62.300 0.006 0.000 0.970 54 V CB 0.679 32.513 31.823 0.018 0.000 1.001 54 V HN 0.466 nan 8.190 nan 0.000 0.476 55 V N 2.853 122.765 119.914 -0.004 0.000 3.019 55 V HA 0.745 4.865 4.120 0.001 0.000 0.317 55 V C -0.498 175.606 176.094 0.017 0.000 1.094 55 V CA -0.775 61.526 62.300 0.002 0.000 1.000 55 V CB 1.880 33.696 31.823 -0.011 0.000 1.060 55 V HN 0.852 nan 8.190 nan 0.000 0.443 56 Q N 1.195 121.012 119.800 0.029 0.000 2.375 56 Q HA 0.720 5.060 4.340 0.001 0.000 0.271 56 Q C -0.595 175.438 176.000 0.056 0.000 1.074 56 Q CA -0.211 55.620 55.803 0.047 0.000 0.808 56 Q CB 2.181 30.948 28.738 0.048 0.000 1.327 56 Q HN 1.472 nan 8.270 nan 0.000 0.441 57 G N 2.785 111.631 108.800 0.077 0.000 4.193 57 G HA2 0.114 4.074 3.960 0.001 0.000 0.265 57 G HA3 0.114 4.074 3.960 0.001 0.000 0.265 57 G C -1.623 173.350 174.900 0.123 0.000 3.257 57 G CA -0.509 44.655 45.100 0.107 0.000 0.596 57 G HN 0.682 nan 8.290 nan 0.000 0.281 58 D N 0.523 120.977 120.400 0.090 0.000 2.347 58 D HA 0.216 4.857 4.640 0.001 0.000 0.235 58 D C 1.452 177.784 176.300 0.053 0.000 1.149 58 D CA -0.332 53.715 54.000 0.078 0.000 0.850 58 D CB 1.116 41.956 40.800 0.067 0.000 1.061 58 D HN 0.244 nan 8.370 nan 0.000 0.487 59 Q N 2.175 121.996 119.800 0.035 0.000 2.376 59 Q HA -0.175 4.166 4.340 0.001 0.000 0.211 59 Q C 0.350 176.323 176.000 -0.045 0.000 0.986 59 Q CA 1.103 56.894 55.803 -0.020 0.000 0.886 59 Q CB 0.201 28.871 28.738 -0.114 0.000 0.927 59 Q HN 0.613 nan 8.270 nan 0.000 0.457 60 D N 0.031 120.418 120.400 -0.022 0.000 2.347 60 D HA -0.034 4.607 4.640 0.001 0.000 0.213 60 D C -0.364 175.924 176.300 -0.020 0.000 0.985 60 D CA 0.448 54.428 54.000 -0.032 0.000 0.879 60 D CB 0.193 40.983 40.800 -0.016 0.000 0.919 60 D HN 0.028 nan 8.370 nan 0.000 0.526 61 D N 0.317 120.716 120.400 -0.001 0.000 2.317 61 D HA 0.052 4.692 4.640 0.001 0.000 0.234 61 D C 0.829 177.133 176.300 0.007 0.000 1.112 61 D CA -0.102 53.902 54.000 0.007 0.000 0.840 61 D CB 1.319 42.133 40.800 0.023 0.000 1.078 61 D HN -0.020 nan 8.370 nan 0.000 0.486 62 Q N 2.570 122.369 119.800 -0.002 0.000 1.990 62 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 62 Q C 1.633 177.640 176.000 0.013 0.000 0.980 62 Q CA 1.361 57.163 55.803 -0.002 0.000 0.832 62 Q CB 0.192 28.923 28.738 -0.012 0.000 0.897 62 Q HN 0.413 nan 8.270 nan 0.000 0.427 63 V N 1.392 121.313 119.914 0.012 0.000 2.392 63 V HA -0.264 3.857 4.120 0.001 0.000 0.249 63 V C 2.235 178.344 176.094 0.026 0.000 1.059 63 V CA 1.246 63.556 62.300 0.016 0.000 1.051 63 V CB -0.536 31.294 31.823 0.012 0.000 0.658 63 V HN 0.455 nan 8.190 nan 0.000 0.455 64 I N -1.326 119.262 120.570 0.030 0.000 2.617 64 I HA -0.103 4.068 4.170 0.001 0.000 0.256 64 I C 2.133 178.287 176.117 0.061 0.000 1.167 64 I CA 1.503 62.828 61.300 0.041 0.000 1.469 64 I CB -0.939 37.086 38.000 0.043 0.000 1.098 64 I HN 0.340 nan 8.210 nan 0.000 0.436 65 M N 0.569 120.210 119.600 0.067 0.000 2.248 65 M HA -0.072 4.409 4.480 0.001 0.000 0.265 65 M C 2.180 178.539 176.300 0.099 0.000 1.079 65 M CA 1.327 56.693 55.300 0.109 0.000 1.150 65 M CB -0.475 32.176 32.600 0.086 0.000 1.366 65 M HN 0.191 nan 8.290 nan 0.000 0.433 66 E N -0.239 119.996 120.200 0.059 0.000 2.171 66 E HA -0.262 4.089 4.350 0.001 0.000 0.197 66 E C 1.908 178.537 176.600 0.048 0.000 0.997 66 E CA 1.318 57.747 56.400 0.047 0.000 0.810 66 E CB -0.192 29.525 29.700 0.028 0.000 0.738 66 E HN 0.509 nan 8.360 nan 0.000 0.467 67 L N -0.239 121.011 121.223 0.046 0.000 2.179 67 L HA 0.037 4.378 4.340 0.001 0.000 0.208 67 L C 2.252 179.142 176.870 0.033 0.000 1.096 67 L CA 1.249 56.110 54.840 0.035 0.000 0.779 67 L CB -0.093 41.985 42.059 0.032 0.000 0.922 67 L HN 0.167 nan 8.230 nan 0.000 0.443 68 A N -0.700 122.146 122.820 0.044 0.000 1.975 68 A HA -0.006 4.315 4.320 0.001 0.000 0.215 68 A C 1.897 179.486 177.584 0.008 0.000 1.170 68 A CA 0.824 52.871 52.037 0.016 0.000 0.656 68 A CB -0.370 18.640 19.000 0.016 0.000 0.821 68 A HN 0.345 nan 8.150 nan 0.000 0.449 69 L N 0.303 121.562 121.223 0.061 0.000 2.313 69 L HA 0.001 4.342 4.340 0.001 0.000 0.214 69 L C 0.921 177.820 176.870 0.048 0.000 1.119 69 L CA 0.473 55.352 54.840 0.067 0.000 0.809 69 L CB -1.868 40.264 42.059 0.122 0.000 0.933 69 L HN 0.451 nan 8.230 nan 0.000 0.449 70 N N 1.562 120.287 118.700 0.042 0.000 2.483 70 N HA 0.058 4.799 4.740 0.001 0.000 0.264 70 N C 1.131 176.664 175.510 0.037 0.000 1.197 70 N CA 1.329 54.403 53.050 0.040 0.000 0.927 70 N CB 1.126 39.633 38.487 0.034 0.000 1.065 70 N HN 0.332 nan 8.380 nan 0.000 0.461 71 G N 1.385 110.211 108.800 0.044 0.000 2.148 71 G HA2 -0.179 3.782 3.960 0.001 0.000 0.254 71 G HA3 -0.179 3.782 3.960 0.001 0.000 0.254 71 G C 0.185 175.115 174.900 0.050 0.000 0.981 71 G CA 0.430 45.557 45.100 0.044 0.000 0.670 71 G HN 0.957 nan 8.290 nan 0.000 0.528 72 A N -1.024 121.830 122.820 0.056 0.000 2.286 72 A HA 0.755 5.076 4.320 0.001 0.000 0.286 72 A C 0.663 178.310 177.584 0.104 0.000 1.097 72 A CA 0.539 52.616 52.037 0.067 0.000 0.821 72 A CB 0.750 19.776 19.000 0.043 0.000 1.076 72 A HN 1.241 nan 8.150 nan 0.000 0.490 73 Y N 0.898 121.173 120.300 -0.043 0.000 2.266 73 Y HA 0.487 5.038 4.550 0.001 0.000 0.294 73 Y C 0.731 176.627 175.900 -0.007 0.000 1.127 73 Y CA 0.887 58.930 58.100 -0.095 0.000 1.140 73 Y CB -0.133 38.252 38.460 -0.125 0.000 1.071 73 Y HN 0.830 nan 8.280 nan 0.000 0.525 74 A N -0.610 122.084 122.820 -0.209 0.000 2.527 74 A HA 0.669 4.990 4.320 0.001 0.000 0.293 74 A C -1.127 176.383 177.584 -0.123 0.000 1.117 74 A CA -0.088 51.777 52.037 -0.287 0.000 0.723 74 A CB 1.322 20.050 19.000 -0.453 0.000 1.313 74 A HN 0.161 nan 8.150 nan 0.000 0.411 75 T N -0.300 114.189 114.554 -0.108 0.000 2.956 75 T HA 0.566 4.916 4.350 0.001 0.000 0.312 75 T C -2.052 172.678 174.700 0.049 0.000 1.151 75 T CA -0.247 61.853 62.100 -0.001 0.000 1.024 75 T CB 0.836 69.754 68.868 0.083 0.000 1.140 75 T HN 1.145 nan 8.240 nan 0.000 0.473 76 F N 6.522 126.457 119.950 -0.025 0.000 2.403 76 F HA 0.717 5.245 4.527 0.002 0.000 0.355 76 F C -1.040 174.853 175.800 0.155 0.000 1.119 76 F CA -1.068 56.929 58.000 -0.005 0.000 1.007 76 F CB 0.479 39.444 39.000 -0.058 0.000 1.194 76 F HN 0.478 nan 8.300 nan 0.000 0.443 77 I N 7.063 127.412 120.570 -0.367 0.000 2.525 77 I HA 0.658 4.828 4.170 0.001 0.000 0.301 77 I C -0.411 175.378 176.117 -0.546 0.000 0.992 77 I CA -1.194 59.967 61.300 -0.231 0.000 1.162 77 I CB 1.717 39.662 38.000 -0.092 0.000 1.332 77 I HN 0.499 nan 8.210 nan 0.000 0.458 78 V N 1.114 120.790 119.914 -0.397 0.000 3.156 78 V HA 0.980 5.101 4.120 0.001 0.000 0.311 78 V C -0.527 175.432 176.094 -0.225 0.000 1.208 78 V CA -0.581 61.518 62.300 -0.334 0.000 1.063 78 V CB 1.954 33.577 31.823 -0.332 0.000 1.098 78 V HN 0.953 nan 8.190 nan 0.000 0.452 79 T N -1.073 113.362 114.554 -0.200 0.000 3.559 79 T HA 0.294 4.645 4.350 0.001 0.000 0.391 79 T C -0.655 173.928 174.700 -0.195 0.000 1.522 79 T CA -0.043 61.948 62.100 -0.182 0.000 1.159 79 T CB 0.241 69.061 68.868 -0.079 0.000 1.384 79 T HN 2.266 nan 8.240 nan 0.000 0.475 80 N N 3.001 121.576 118.700 -0.208 0.000 2.167 80 N HA 0.346 5.087 4.740 0.001 0.000 0.258 80 N C 0.524 175.921 175.510 -0.188 0.000 1.241 80 N CA 1.032 53.950 53.050 -0.221 0.000 0.829 80 N CB 0.248 38.645 38.487 -0.151 0.000 1.072 80 N HN 1.647 nan 8.380 nan 0.000 0.466 81 A N 1.199 123.945 122.820 -0.124 0.000 4.379 81 A HA 0.252 4.573 4.320 0.001 0.000 0.104 81 A C -1.084 176.428 177.584 -0.119 0.000 1.250 81 A CA -0.268 51.603 52.037 -0.276 0.000 1.448 81 A CB -1.355 17.365 19.000 -0.466 0.000 1.692 81 A HN 0.910 nan 8.150 nan 0.000 0.785 82 W N 0.211 121.538 121.300 0.044 0.000 1.779 82 W HA 0.578 5.239 4.660 0.001 0.000 0.531 82 W C 1.099 177.636 176.519 0.031 0.000 2.111 82 W CA 1.020 58.390 57.345 0.041 0.000 2.396 82 W CB -0.903 28.580 29.460 0.038 0.000 1.997 82 W HN 1.525 nan 8.180 nan 0.000 0.791 83 E N -0.218 120.231 120.200 0.414 0.000 3.439 83 E HA -0.482 3.868 4.350 0.001 0.000 0.385 83 E C 1.189 177.853 176.600 0.106 0.000 1.557 83 E CA 2.685 59.219 56.400 0.223 0.000 1.684 83 E CB -1.793 28.033 29.700 0.210 0.000 1.677 83 E HN 1.611 nan 8.360 nan 0.000 0.455 84 S N 0.083 115.808 115.700 0.042 0.000 4.155 84 S HA -0.452 4.019 4.470 0.001 0.000 0.552 84 S C 1.520 176.142 174.600 0.036 0.000 1.869 84 S CA 3.033 61.244 58.200 0.019 0.000 4.246 84 S CB -2.558 60.652 63.200 0.017 0.000 0.245 84 S HN 2.126 nan 8.310 nan 0.000 0.461 85 C N 0.986 120.313 119.300 0.045 0.000 0.168 85 C HA -0.011 4.450 4.460 0.001 0.000 0.017 85 C C 1.770 176.764 174.990 0.007 0.000 0.171 85 C CA 0.854 59.889 59.018 0.029 0.000 0.499 85 C CB -2.336 25.418 27.740 0.023 0.000 3.212 85 C HN 2.417 nan 8.230 nan 0.000 1.118 86 S N 1.176 116.874 115.700 -0.003 0.000 2.572 86 S HA 0.190 4.660 4.470 0.001 0.000 0.267 86 S C 0.643 175.223 174.600 -0.033 0.000 1.361 86 S CA 0.756 58.946 58.200 -0.016 0.000 1.009 86 S CB 0.392 63.581 63.200 -0.019 0.000 0.888 86 S HN 0.669 nan 8.310 nan 0.000 0.553 87 Q N 1.128 120.902 119.800 -0.043 0.000 2.247 87 Q HA 0.223 4.564 4.340 0.001 0.000 0.205 87 Q C 1.240 177.196 176.000 -0.074 0.000 0.896 87 Q CA 0.082 55.847 55.803 -0.063 0.000 0.950 87 Q CB 0.093 28.793 28.738 -0.065 0.000 1.054 87 Q HN 0.712 nan 8.270 nan 0.000 0.482 88 E N 0.763 120.925 120.200 -0.063 0.000 2.047 88 E HA -0.235 4.115 4.350 0.001 0.000 0.191 88 E C 1.713 178.266 176.600 -0.080 0.000 0.987 88 E CA 1.078 57.436 56.400 -0.070 0.000 0.799 88 E CB 0.139 29.806 29.700 -0.055 0.000 0.752 88 E HN 0.252 nan 8.360 nan 0.000 0.449 89 Q N 1.305 121.063 119.800 -0.069 0.000 2.049 89 Q HA -0.181 4.160 4.340 0.001 0.000 0.198 89 Q C 1.891 177.833 176.000 -0.097 0.000 0.971 89 Q CA 1.848 57.607 55.803 -0.073 0.000 0.833 89 Q CB -0.072 28.634 28.738 -0.052 0.000 0.896 89 Q HN 0.230 nan 8.270 nan 0.000 0.434 90 E N -0.809 119.332 120.200 -0.099 0.000 2.049 90 E HA -0.205 4.146 4.350 0.001 0.000 0.198 90 E C 1.758 178.276 176.600 -0.137 0.000 1.007 90 E CA 2.049 58.378 56.400 -0.119 0.000 0.809 90 E CB -0.324 29.307 29.700 -0.116 0.000 0.749 90 E HN 0.301 nan 8.360 nan 0.000 0.450 91 V N -0.618 119.212 119.914 -0.140 0.000 3.041 91 V HA -0.020 4.101 4.120 0.001 0.000 0.260 91 V C 1.721 177.681 176.094 -0.223 0.000 1.105 91 V CA 1.485 63.675 62.300 -0.183 0.000 1.125 91 V CB -0.321 31.394 31.823 -0.180 0.000 0.730 91 V HN 0.175 nan 8.190 nan 0.000 0.479 92 K N -0.457 119.837 120.400 -0.177 0.000 2.228 92 K HA -0.028 4.292 4.320 0.001 0.000 0.202 92 K C 2.301 178.801 176.600 -0.168 0.000 1.051 92 K CA 1.236 57.420 56.287 -0.172 0.000 0.960 92 K CB -0.084 32.339 32.500 -0.127 0.000 0.743 92 K HN 0.561 nan 8.250 nan 0.000 0.458 93 Q N -0.490 119.213 119.800 -0.162 0.000 2.050 93 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 93 Q C 2.041 177.916 176.000 -0.207 0.000 0.980 93 Q CA 1.641 57.340 55.803 -0.173 0.000 0.840 93 Q CB -0.005 28.632 28.738 -0.168 0.000 0.898 93 Q HN 0.422 nan 8.270 nan 0.000 0.424 94 G N 0.052 108.723 108.800 -0.214 0.000 2.662 94 G HA2 -0.092 3.869 3.960 0.001 0.000 0.212 94 G HA3 -0.092 3.869 3.960 0.001 0.000 0.212 94 G C 1.257 175.998 174.900 -0.266 0.000 1.141 94 G CA -0.100 44.858 45.100 -0.235 0.000 0.797 94 G HN 0.120 nan 8.290 nan 0.000 0.531 95 K N 0.170 120.399 120.400 -0.285 0.000 2.097 95 K HA 0.050 4.370 4.320 0.001 0.000 0.206 95 K C 2.277 178.801 176.600 -0.128 0.000 1.049 95 K CA 0.563 56.689 56.287 -0.267 0.000 0.933 95 K CB -0.248 31.944 32.500 -0.513 0.000 0.717 95 K HN 0.263 nan 8.250 nan 0.000 0.442 96 L N 1.215 122.342 121.223 -0.160 0.000 2.046 96 L HA -0.161 4.179 4.340 0.001 0.000 0.208 96 L C 1.756 178.544 176.870 -0.137 0.000 1.077 96 L CA 1.642 56.408 54.840 -0.124 0.000 0.747 96 L CB -0.509 41.480 42.059 -0.118 0.000 0.896 96 L HN 0.142 nan 8.230 nan 0.000 0.432 97 L N 0.416 121.528 121.223 -0.184 0.000 2.313 97 L HA 0.017 4.358 4.340 0.001 0.000 0.214 97 L C 2.811 179.551 176.870 -0.217 0.000 1.119 97 L CA 1.475 56.219 54.840 -0.161 0.000 0.809 97 L CB -1.856 40.102 42.059 -0.169 0.000 0.933 97 L HN 0.318 nan 8.230 nan 0.000 0.449 98 A N -0.808 121.736 122.820 -0.460 0.000 2.119 98 A HA -0.103 4.218 4.320 0.001 0.000 0.216 98 A C 1.760 179.127 177.584 -0.360 0.000 1.152 98 A CA 1.040 52.648 52.037 -0.715 0.000 0.708 98 A CB -0.220 18.041 19.000 -1.232 0.000 0.805 98 A HN 0.329 nan 8.150 nan 0.000 0.460 99 D N -0.461 119.817 120.400 -0.204 0.000 2.240 99 D HA 0.002 4.643 4.640 0.001 0.000 0.206 99 D C 1.492 177.739 176.300 -0.088 0.000 0.963 99 D CA 0.510 54.431 54.000 -0.132 0.000 0.863 99 D CB -0.095 40.659 40.800 -0.078 0.000 0.973 99 D HN 0.277 nan 8.370 nan 0.000 0.501 100 L N 0.837 122.016 121.223 -0.074 0.000 2.131 100 L HA 0.134 4.475 4.340 0.001 0.000 0.206 100 L C 2.299 179.171 176.870 0.002 0.000 1.087 100 L CA 0.821 55.647 54.840 -0.023 0.000 0.767 100 L CB -1.088 40.969 42.059 -0.002 0.000 0.917 100 L HN -0.052 nan 8.230 nan 0.000 0.441 101 A N -0.950 121.871 122.820 0.001 0.000 2.014 101 A HA -0.163 4.158 4.320 0.001 0.000 0.218 101 A C 2.525 180.123 177.584 0.024 0.000 1.163 101 A CA 1.174 53.238 52.037 0.046 0.000 0.652 101 A CB -0.403 18.663 19.000 0.110 0.000 0.808 101 A HN 0.307 nan 8.150 nan 0.000 0.449 102 R N -0.755 119.729 120.500 -0.026 0.000 2.057 102 R HA -0.008 4.332 4.340 0.001 0.000 0.229 102 R C 2.418 178.708 176.300 -0.017 0.000 1.136 102 R CA 1.356 57.436 56.100 -0.035 0.000 0.952 102 R CB -0.222 30.025 30.300 -0.089 0.000 0.848 102 R HN 0.462 nan 8.270 nan 0.000 0.430 103 R N 0.166 120.654 120.500 -0.020 0.000 2.090 103 R HA 0.023 4.364 4.340 0.001 0.000 0.228 103 R C 2.054 178.361 176.300 0.011 0.000 1.110 103 R CA 0.876 56.970 56.100 -0.009 0.000 0.973 103 R CB -0.041 30.251 30.300 -0.013 0.000 0.869 103 R HN 0.223 nan 8.270 nan 0.000 0.440 104 L N 0.014 121.251 121.223 0.022 0.000 2.610 104 L HA 0.127 4.467 4.340 0.001 0.000 0.232 104 L C 0.834 177.740 176.870 0.060 0.000 1.149 104 L CA 0.398 55.262 54.840 0.041 0.000 0.872 104 L CB -0.017 42.071 42.059 0.047 0.000 0.992 104 L HN 0.423 nan 8.230 nan 0.000 0.447 105 G N 1.088 109.920 108.800 0.054 0.000 2.366 105 G HA2 -0.284 3.677 3.960 0.001 0.000 0.299 105 G HA3 -0.284 3.677 3.960 0.001 0.000 0.299 105 G C -0.130 174.851 174.900 0.135 0.000 1.020 105 G CA -0.252 44.892 45.100 0.073 0.000 1.026 105 G HN 0.123 nan 8.290 nan 0.000 0.512 106 L N 0.561 121.859 121.223 0.125 0.000 2.418 106 L HA 0.249 4.589 4.340 0.001 0.000 0.274 106 L C 1.923 178.908 176.870 0.191 0.000 1.135 106 L CA 0.157 55.093 54.840 0.160 0.000 0.870 106 L CB 0.162 42.278 42.059 0.095 0.000 1.154 106 L HN 0.430 nan 8.230 nan 0.000 0.462 107 H N 3.005 122.097 119.070 0.038 0.000 2.357 107 H HA -0.212 4.345 4.556 0.001 0.000 0.296 107 H C -0.342 175.023 175.328 0.061 0.000 1.108 107 H CA 1.755 57.828 56.048 0.041 0.000 1.273 107 H CB 0.272 30.071 29.762 0.062 0.000 1.367 107 H HN 0.475 nan 8.280 nan 0.000 0.498 108 Y N -0.550 119.699 120.300 -0.084 0.000 2.571 108 Y HA 0.398 4.949 4.550 0.001 0.000 0.341 108 Y C -1.545 174.291 175.900 -0.107 0.000 1.076 108 Y CA -1.398 56.623 58.100 -0.130 0.000 1.029 108 Y CB 1.542 39.847 38.460 -0.257 0.000 1.308 108 Y HN -0.307 nan 8.280 nan 0.000 0.461 109 V N 4.804 124.420 119.914 -0.497 0.000 2.668 109 V HA 0.459 4.580 4.120 0.001 0.000 0.304 109 V C -1.239 174.436 176.094 -0.698 0.000 1.071 109 V CA -0.975 61.045 62.300 -0.466 0.000 0.894 109 V CB 1.803 33.500 31.823 -0.210 0.000 1.008 109 V HN 0.558 nan 8.190 nan 0.000 0.425 110 V N 5.328 124.947 119.914 -0.492 0.000 2.350 110 V HA 0.403 4.524 4.120 0.001 0.000 0.276 110 V C -0.831 175.199 176.094 -0.107 0.000 1.028 110 V CA -0.599 61.539 62.300 -0.271 0.000 0.860 110 V CB 1.274 33.038 31.823 -0.098 0.000 0.990 110 V HN 0.758 nan 8.190 nan 0.000 0.453 111 Y N 3.974 124.068 120.300 -0.344 0.000 2.360 111 Y HA 0.519 5.070 4.550 0.002 0.000 0.337 111 Y C 0.531 176.276 175.900 -0.259 0.000 1.039 111 Y CA -1.027 56.828 58.100 -0.409 0.000 1.109 111 Y CB 2.064 40.168 38.460 -0.594 0.000 1.201 111 Y HN 0.541 nan 8.280 nan 0.000 0.458 112 S N 5.092 120.284 115.700 -0.846 0.000 2.955 112 S HA 0.615 5.086 4.470 0.001 0.000 0.294 112 S C -0.066 173.867 174.600 -1.111 0.000 1.198 112 S CA 0.044 57.813 58.200 -0.718 0.000 1.008 112 S CB -1.229 61.713 63.200 -0.431 0.000 1.279 112 S HN 1.049 nan 8.310 nan 0.000 0.508 113 G N 3.270 111.487 108.800 -0.971 0.000 2.597 113 G HA2 0.694 4.655 3.960 0.001 0.000 0.317 113 G HA3 0.694 4.655 3.960 0.001 0.000 0.317 113 G C -1.263 173.406 174.900 -0.385 0.000 1.230 113 G CA -0.588 44.052 45.100 -0.767 0.000 0.996 113 G HN 0.533 nan 8.290 nan 0.000 0.490 114 L N -0.157 120.878 121.223 -0.313 0.000 2.271 114 L HA 0.486 4.826 4.340 0.001 0.000 0.265 114 L C 0.458 177.303 176.870 -0.042 0.000 1.013 114 L CA -1.131 53.538 54.840 -0.285 0.000 0.820 114 L CB 1.609 43.185 42.059 -0.805 0.000 1.352 114 L HN 0.737 nan 8.230 nan 0.000 0.443 115 E N 0.002 120.292 120.200 0.151 0.000 2.349 115 E HA 0.058 4.409 4.350 0.001 0.000 0.262 115 E C -0.562 176.092 176.600 0.090 0.000 1.088 115 E CA -0.453 56.042 56.400 0.159 0.000 0.899 115 E CB 0.665 30.520 29.700 0.259 0.000 1.044 115 E HN 0.535 nan 8.360 nan 0.000 0.420 116 N N 1.667 120.390 118.700 0.038 0.000 2.439 116 N HA 0.096 4.837 4.740 0.001 0.000 0.243 116 N C 0.866 176.310 175.510 -0.110 0.000 1.088 116 N CA -0.272 52.766 53.050 -0.019 0.000 0.940 116 N CB 0.198 38.687 38.487 0.004 0.000 1.180 116 N HN 0.448 nan 8.380 nan 0.000 0.505 117 I N 2.983 123.390 120.570 -0.272 0.000 2.142 117 I HA -0.252 3.918 4.170 0.001 0.000 0.240 117 I C 2.406 178.414 176.117 -0.182 0.000 1.078 117 I CA 1.066 62.092 61.300 -0.456 0.000 1.343 117 I CB -0.148 37.409 38.000 -0.738 0.000 1.046 117 I HN 0.581 nan 8.210 nan 0.000 0.405 118 K N 1.159 121.481 120.400 -0.130 0.000 2.442 118 K HA -0.216 4.105 4.320 0.001 0.000 0.198 118 K C 1.978 178.555 176.600 -0.038 0.000 1.044 118 K CA 1.218 57.461 56.287 -0.073 0.000 0.948 118 K CB 0.138 32.601 32.500 -0.062 0.000 0.762 118 K HN 0.245 nan 8.250 nan 0.000 0.472 119 K N 0.477 120.859 120.400 -0.029 0.000 2.216 119 K HA 0.008 4.329 4.320 0.001 0.000 0.207 119 K C 2.090 178.700 176.600 0.017 0.000 1.041 119 K CA 0.400 56.685 56.287 -0.003 0.000 0.966 119 K CB -0.030 32.472 32.500 0.003 0.000 0.955 119 K HN 0.162 nan 8.250 nan 0.000 0.468 120 L N -0.735 120.507 121.223 0.032 0.000 2.395 120 L HA 0.166 4.506 4.340 0.001 0.000 0.218 120 L C 1.852 178.779 176.870 0.096 0.000 1.130 120 L CA 1.254 56.138 54.840 0.074 0.000 0.826 120 L CB -0.422 41.706 42.059 0.115 0.000 0.941 120 L HN 0.035 nan 8.230 nan 0.000 0.451 121 T N -0.005 114.601 114.554 0.086 0.000 3.169 121 T HA 0.383 4.733 4.350 0.001 0.000 0.250 121 T C 1.104 175.832 174.700 0.046 0.000 1.111 121 T CA 0.603 62.759 62.100 0.092 0.000 1.010 121 T CB -0.393 68.541 68.868 0.110 0.000 0.984 121 T HN 0.704 nan 8.240 nan 0.000 0.537 122 A N -0.242 122.598 122.820 0.032 0.000 2.822 122 A HA 0.020 4.340 4.320 0.001 0.000 0.287 122 A C 1.644 179.233 177.584 0.009 0.000 1.479 122 A CA 1.096 53.144 52.037 0.018 0.000 0.779 122 A CB -2.318 16.694 19.000 0.019 0.000 1.022 122 A HN 1.676 nan 8.150 nan 0.000 0.532 123 G N -1.949 106.852 108.800 0.001 0.000 2.162 123 G HA2 -0.390 3.570 3.960 0.001 0.000 0.260 123 G HA3 -0.390 3.570 3.960 0.001 0.000 0.260 123 G C 0.881 175.775 174.900 -0.009 0.000 0.976 123 G CA 1.424 46.518 45.100 -0.009 0.000 0.655 123 G HN 1.025 nan 8.290 nan 0.000 0.533 124 R N -0.490 120.011 120.500 0.000 0.000 2.073 124 R HA 0.112 4.453 4.340 0.001 0.000 0.234 124 R C 1.364 177.659 176.300 -0.008 0.000 1.134 124 R CA 1.848 57.949 56.100 0.002 0.000 0.952 124 R CB -0.238 30.070 30.300 0.013 0.000 0.850 124 R HN 0.627 nan 8.270 nan 0.000 0.433 125 L N -3.152 118.062 121.223 -0.015 0.000 2.279 125 L HA 0.801 5.141 4.340 0.001 0.000 0.262 125 L C -0.777 176.045 176.870 -0.080 0.000 1.019 125 L CA -1.071 53.743 54.840 -0.043 0.000 0.823 125 L CB 2.014 44.046 42.059 -0.045 0.000 1.358 125 L HN -0.163 nan 8.230 nan 0.000 0.432 126 A N 0.291 123.052 122.820 -0.098 0.000 2.498 126 A HA 1.035 5.355 4.320 0.001 0.000 0.298 126 A C -1.046 176.460 177.584 -0.130 0.000 1.075 126 A CA -0.102 51.867 52.037 -0.113 0.000 0.714 126 A CB 1.870 20.827 19.000 -0.072 0.000 1.299 126 A HN 1.472 nan 8.150 nan 0.000 0.407 127 A N -0.455 122.292 122.820 -0.122 0.000 2.582 127 A HA 0.711 5.031 4.320 0.001 0.000 0.297 127 A C 0.398 177.988 177.584 0.011 0.000 1.059 127 A CA 0.223 52.223 52.037 -0.061 0.000 0.705 127 A CB 0.391 19.339 19.000 -0.087 0.000 1.279 127 A HN 2.322 nan 8.150 nan 0.000 0.404 128 A N 0.272 123.105 122.820 0.022 0.000 1.969 128 A HA -0.051 4.270 4.320 0.001 0.000 0.218 128 A C 1.653 179.262 177.584 0.041 0.000 1.169 128 A CA 2.411 54.458 52.037 0.018 0.000 0.635 128 A CB -0.800 18.204 19.000 0.007 0.000 0.810 128 A HN 1.275 nan 8.150 nan 0.000 0.445 129 H N -1.999 117.072 119.070 0.000 0.000 2.389 129 H HA -0.044 4.513 4.556 0.001 0.000 0.299 129 H C 1.520 176.793 175.328 -0.092 0.000 1.081 129 H CA 1.955 57.979 56.048 -0.040 0.000 1.345 129 H CB -0.168 29.573 29.762 -0.035 0.000 1.393 129 H HN 0.463 nan 8.280 nan 0.000 0.520 130 F N 0.257 120.157 119.950 -0.084 0.000 2.149 130 F HA -0.088 4.439 4.527 0.001 0.000 0.294 130 F C 2.188 177.893 175.800 -0.158 0.000 1.095 130 F CA 1.250 59.158 58.000 -0.153 0.000 1.276 130 F CB -0.041 38.816 39.000 -0.239 0.000 1.023 130 F HN 0.200 nan 8.300 nan 0.000 0.480 131 D N -0.561 119.864 120.400 0.041 0.000 2.149 131 D HA -0.064 4.577 4.640 0.001 0.000 0.201 131 D C 2.477 178.756 176.300 -0.036 0.000 0.972 131 D CA 1.330 55.321 54.000 -0.014 0.000 0.835 131 D CB -0.800 39.980 40.800 -0.034 0.000 0.966 131 D HN 0.319 nan 8.370 nan 0.000 0.476 132 G N 0.993 109.757 108.800 -0.059 0.000 2.443 132 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 132 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 132 G C 1.628 176.494 174.900 -0.057 0.000 1.131 132 G CA 0.409 45.464 45.100 -0.074 0.000 0.775 132 G HN 0.215 nan 8.290 nan 0.000 0.547 133 K N 0.353 120.713 120.400 -0.067 0.000 2.076 133 K HA -0.004 4.317 4.320 0.001 0.000 0.204 133 K C 2.748 179.412 176.600 0.107 0.000 1.051 133 K CA 0.843 57.146 56.287 0.026 0.000 0.949 133 K CB -0.461 31.946 32.500 -0.155 0.000 0.726 133 K HN 0.246 nan 8.250 nan 0.000 0.443 134 G N 1.877 110.700 108.800 0.039 0.000 2.462 134 G HA2 -0.253 3.708 3.960 0.001 0.000 0.220 134 G HA3 -0.253 3.708 3.960 0.001 0.000 0.220 134 G C 1.250 176.186 174.900 0.061 0.000 1.121 134 G CA 0.663 45.801 45.100 0.063 0.000 0.758 134 G HN 0.379 nan 8.290 nan 0.000 0.559 135 E N -0.247 119.967 120.200 0.023 0.000 2.122 135 E HA -0.001 4.349 4.350 0.001 0.000 0.190 135 E C 2.674 179.277 176.600 0.005 0.000 0.977 135 E CA 0.448 56.846 56.400 -0.003 0.000 0.820 135 E CB 0.037 29.701 29.700 -0.060 0.000 0.770 135 E HN 0.314 nan 8.360 nan 0.000 0.462 136 V N 1.624 121.540 119.914 0.002 0.000 2.358 136 V HA -0.242 3.879 4.120 0.001 0.000 0.246 136 V C 2.088 178.266 176.094 0.139 0.000 1.047 136 V CA 1.618 63.907 62.300 -0.020 0.000 1.035 136 V CB -0.487 31.240 31.823 -0.160 0.000 0.658 136 V HN 0.224 nan 8.190 nan 0.000 0.452 137 E N 0.330 120.644 120.200 0.189 0.000 2.028 137 E HA -0.333 4.018 4.350 0.001 0.000 0.217 137 E C 1.950 178.683 176.600 0.223 0.000 1.039 137 E CA 2.035 58.568 56.400 0.222 0.000 0.882 137 E CB -0.212 29.602 29.700 0.190 0.000 0.794 137 E HN 0.615 nan 8.360 nan 0.000 0.488 138 E N -0.990 119.312 120.200 0.170 0.000 2.428 138 E HA -0.158 4.192 4.350 0.001 0.000 0.199 138 E C 0.660 177.363 176.600 0.172 0.000 1.172 138 E CA 0.449 56.935 56.400 0.142 0.000 0.941 138 E CB -0.120 29.641 29.700 0.102 0.000 1.001 138 E HN 0.406 nan 8.360 nan 0.000 0.501 139 Y N -1.917 118.409 120.300 0.044 0.000 2.619 139 Y HA 0.179 4.729 4.550 0.001 0.000 0.273 139 Y C 0.877 176.722 175.900 -0.091 0.000 1.175 139 Y CA -0.200 57.876 58.100 -0.040 0.000 1.157 139 Y CB -0.171 38.230 38.460 -0.098 0.000 1.329 139 Y HN 0.039 nan 8.280 nan 0.000 0.503 140 F N 1.406 121.287 119.950 -0.114 0.000 2.045 140 F HA -0.296 4.232 4.527 0.002 0.000 0.297 140 F C 2.267 177.974 175.800 -0.154 0.000 1.114 140 F CA 2.509 60.407 58.000 -0.169 0.000 1.207 140 F CB -0.342 38.590 39.000 -0.112 0.000 0.964 140 F HN -0.067 nan 8.300 nan 0.000 0.486 141 R N 0.032 120.607 120.500 0.125 0.000 2.235 141 R HA -0.066 4.275 4.340 0.001 0.000 0.213 141 R C 1.614 177.906 176.300 -0.013 0.000 1.059 141 R CA 0.855 56.989 56.100 0.056 0.000 0.997 141 R CB -0.605 29.740 30.300 0.075 0.000 0.884 141 R HN 0.198 nan 8.270 nan 0.000 0.462 142 D N -0.005 120.358 120.400 -0.061 0.000 2.084 142 D HA -0.104 4.537 4.640 0.001 0.000 0.196 142 D C 1.555 177.752 176.300 -0.171 0.000 0.985 142 D CA 1.289 55.230 54.000 -0.098 0.000 0.826 142 D CB 0.023 40.775 40.800 -0.079 0.000 0.978 142 D HN 0.365 nan 8.370 nan 0.000 0.456 143 I N -3.673 116.708 120.570 -0.315 0.000 3.684 143 I HA 0.333 4.504 4.170 0.001 0.000 0.304 143 I C 1.205 177.217 176.117 -0.175 0.000 1.278 143 I CA 0.584 61.704 61.300 -0.301 0.000 1.272 143 I CB 0.249 37.945 38.000 -0.505 0.000 1.029 143 I HN 0.051 nan 8.210 nan 0.000 0.458 144 G N 1.390 110.124 108.800 -0.110 0.000 2.136 144 G HA2 -0.212 3.749 3.960 0.001 0.000 0.242 144 G HA3 -0.212 3.749 3.960 0.001 0.000 0.242 144 G C 0.156 175.047 174.900 -0.016 0.000 0.989 144 G CA 0.080 45.152 45.100 -0.046 0.000 0.682 144 G HN 0.313 nan 8.290 nan 0.000 0.522 145 V N 2.650 122.563 119.914 -0.002 0.000 2.599 145 V HA 0.294 4.414 4.120 0.001 0.000 0.300 145 V C -0.936 175.232 176.094 0.122 0.000 1.034 145 V CA -0.463 61.887 62.300 0.084 0.000 1.115 145 V CB 0.983 32.914 31.823 0.181 0.000 0.934 145 V HN 0.318 nan 8.190 nan 0.000 0.485 146 P HA 0.331 nan 4.420 nan 0.000 0.276 146 P C -0.802 176.580 177.300 0.135 0.000 1.253 146 P CA -0.309 62.870 63.100 0.132 0.000 0.766 146 P CB 0.964 32.754 31.700 0.150 0.000 0.845 147 M N 1.580 121.243 119.600 0.105 0.000 2.365 147 M HA 0.517 4.998 4.480 0.001 0.000 0.287 147 M C -1.602 174.708 176.300 0.017 0.000 1.154 147 M CA -0.103 55.173 55.300 -0.041 0.000 0.941 147 M CB 1.746 34.191 32.600 -0.258 0.000 1.704 147 M HN -0.063 nan 8.290 nan 0.000 0.479 148 T N 2.179 116.703 114.554 -0.049 0.000 2.797 148 T HA 0.588 4.939 4.350 0.001 0.000 0.279 148 T C -0.780 173.886 174.700 -0.055 0.000 0.991 148 T CA -0.507 61.616 62.100 0.037 0.000 0.979 148 T CB 1.359 70.347 68.868 0.200 0.000 0.943 148 T HN 0.747 nan 8.240 nan 0.000 0.444 149 S N 2.684 118.372 115.700 -0.020 0.000 2.489 149 S HA 0.465 4.935 4.470 0.001 0.000 0.277 149 S C 0.130 174.699 174.600 -0.053 0.000 1.230 149 S CA -0.827 57.345 58.200 -0.047 0.000 1.053 149 S CB -0.027 63.164 63.200 -0.015 0.000 0.955 149 S HN 0.613 nan 8.310 nan 0.000 0.488 150 V N 4.434 124.296 119.914 -0.087 0.000 2.383 150 V HA 0.631 4.752 4.120 0.001 0.000 0.275 150 V C -0.130 175.896 176.094 -0.113 0.000 1.036 150 V CA -0.862 61.390 62.300 -0.080 0.000 0.889 150 V CB 0.768 32.555 31.823 -0.061 0.000 0.985 150 V HN 0.829 nan 8.190 nan 0.000 0.459 151 R N 5.438 125.893 120.500 -0.074 0.000 2.233 151 R HA 0.539 4.880 4.340 0.001 0.000 0.334 151 R C -0.563 175.710 176.300 -0.046 0.000 1.037 151 R CA -0.522 55.536 56.100 -0.069 0.000 0.920 151 R CB 0.996 31.296 30.300 -0.000 0.000 1.137 151 R HN 0.681 nan 8.270 nan 0.000 0.492 152 L N 5.199 126.388 121.223 -0.056 0.000 2.417 152 L HA 0.340 4.681 4.340 0.001 0.000 0.268 152 L C -1.488 175.398 176.870 0.026 0.000 1.158 152 L CA -1.429 53.396 54.840 -0.025 0.000 0.819 152 L CB 0.492 42.561 42.059 0.017 0.000 1.112 152 L HN 0.384 nan 8.230 nan 0.000 0.458 153 P HA 0.056 nan 4.420 nan 0.000 0.297 153 P C -0.446 176.916 177.300 0.103 0.000 1.303 153 P CA -0.692 62.410 63.100 0.004 0.000 0.753 153 P CB 0.676 32.312 31.700 -0.107 0.000 1.281 154 C N 0.533 119.878 119.300 0.075 0.000 2.648 154 C HA 0.150 4.610 4.460 0.001 0.000 0.419 154 C C 0.699 175.777 174.990 0.147 0.000 1.352 154 C CA -0.361 58.741 59.018 0.140 0.000 1.816 154 C CB -2.290 25.552 27.740 0.169 0.000 2.598 154 C HN 0.301 nan 8.230 nan 0.000 0.598 155 Y N 5.104 125.350 120.300 -0.089 0.000 2.597 155 Y HA 0.028 4.579 4.550 0.001 0.000 0.336 155 Y C 1.291 177.100 175.900 -0.152 0.000 1.216 155 Y CA -0.318 57.672 58.100 -0.184 0.000 1.463 155 Y CB 0.343 38.757 38.460 -0.076 0.000 1.303 155 Y HN 0.727 nan 8.280 nan 0.000 0.576 156 F N 0.622 120.469 119.950 -0.172 0.000 2.186 156 F HA -0.179 4.349 4.527 0.002 0.000 0.299 156 F C 1.830 177.445 175.800 -0.309 0.000 1.090 156 F CA 0.614 58.319 58.000 -0.491 0.000 1.307 156 F CB -0.095 37.929 39.000 -1.626 0.000 1.019 156 F HN 0.569 nan 8.300 nan 0.000 0.489 157 E N 0.424 120.648 120.200 0.040 0.000 2.273 157 E HA -0.197 4.154 4.350 0.001 0.000 0.198 157 E C 1.580 178.357 176.600 0.295 0.000 1.002 157 E CA 0.885 57.458 56.400 0.289 0.000 0.828 157 E CB -0.345 29.536 29.700 0.301 0.000 0.747 157 E HN 0.270 nan 8.360 nan 0.000 0.491 158 N N 0.059 118.939 118.700 0.301 0.000 2.289 158 N HA -0.103 4.637 4.740 0.001 0.000 0.184 158 N C 1.474 177.195 175.510 0.352 0.000 1.016 158 N CA 0.674 53.910 53.050 0.310 0.000 0.872 158 N CB -0.097 38.554 38.487 0.273 0.000 0.973 158 N HN 0.251 nan 8.380 nan 0.000 0.433 159 L N 0.195 121.679 121.223 0.436 0.000 2.261 159 L HA -0.113 4.228 4.340 0.001 0.000 0.216 159 L C 1.936 179.012 176.870 0.344 0.000 1.114 159 L CA 0.737 55.877 54.840 0.501 0.000 0.777 159 L CB -0.405 42.046 42.059 0.653 0.000 0.910 159 L HN 0.131 nan 8.230 nan 0.000 0.440 160 L N -1.603 119.718 121.223 0.163 0.000 2.240 160 L HA -0.050 4.290 4.340 0.001 0.000 0.211 160 L C 2.095 178.928 176.870 -0.062 0.000 1.106 160 L CA 0.605 55.386 54.840 -0.100 0.000 0.793 160 L CB -0.085 41.908 42.059 -0.110 0.000 0.927 160 L HN 0.212 nan 8.230 nan 0.000 0.446 161 S N -2.445 113.230 115.700 -0.041 0.000 3.200 161 S HA 0.099 4.570 4.470 0.001 0.000 0.209 161 S C 1.760 176.185 174.600 -0.293 0.000 0.869 161 S CA -0.293 57.778 58.200 -0.215 0.000 0.820 161 S CB -0.166 62.817 63.200 -0.362 0.000 0.834 161 S HN 0.294 nan 8.310 nan 0.000 0.622 162 H N -0.045 118.912 119.070 -0.189 0.000 2.428 162 H HA 0.151 4.707 4.556 0.001 0.000 0.296 162 H C 0.187 175.290 175.328 -0.375 0.000 1.062 162 H CA 1.089 56.878 56.048 -0.432 0.000 1.350 162 H CB 0.018 29.295 29.762 -0.808 0.000 1.403 162 H HN 0.314 nan 8.280 nan 0.000 0.533 163 F N 0.108 120.192 119.950 0.223 0.000 2.791 163 F HA 0.195 4.722 4.527 0.001 0.000 0.316 163 F C 0.153 176.071 175.800 0.197 0.000 1.134 163 F CA -0.981 57.142 58.000 0.206 0.000 1.222 163 F CB -0.060 39.054 39.000 0.191 0.000 1.034 163 F HN -0.133 nan 8.300 nan 0.000 0.516 164 L N 4.000 125.381 121.223 0.263 0.000 2.667 164 L HA 0.070 4.411 4.340 0.001 0.000 0.278 164 L C -2.070 174.951 176.870 0.252 0.000 1.217 164 L CA -1.105 53.876 54.840 0.234 0.000 0.935 164 L CB -0.172 41.961 42.059 0.122 0.000 1.193 164 L HN -0.095 nan 8.230 nan 0.000 0.493 165 P HA 0.029 nan 4.420 nan 0.000 0.264 165 P C -0.969 176.539 177.300 0.347 0.000 1.193 165 P CA -0.017 63.254 63.100 0.285 0.000 0.763 165 P CB 0.435 32.291 31.700 0.261 0.000 0.810 166 Q N 2.117 122.103 119.800 0.309 0.000 2.221 166 Q HA 0.260 4.601 4.340 0.001 0.000 0.242 166 Q C 0.137 176.282 176.000 0.242 0.000 0.940 166 Q CA -0.647 55.312 55.803 0.260 0.000 0.896 166 Q CB 1.088 29.911 28.738 0.142 0.000 1.226 166 Q HN 0.357 nan 8.270 nan 0.000 0.463 167 K N 0.636 121.082 120.400 0.076 0.000 2.485 167 K HA 0.185 4.506 4.320 0.001 0.000 0.277 167 K C -0.051 176.469 176.600 -0.132 0.000 0.990 167 K CA -0.112 56.027 56.287 -0.247 0.000 0.994 167 K CB 0.485 32.871 32.500 -0.190 0.000 0.906 167 K HN 0.645 nan 8.250 nan 0.000 0.488 168 A N 4.819 127.528 122.820 -0.185 0.000 2.425 168 A HA 0.126 4.447 4.320 0.001 0.000 0.242 168 A C -1.468 176.075 177.584 -0.068 0.000 1.077 168 A CA -1.128 50.866 52.037 -0.072 0.000 0.781 168 A CB -0.184 18.794 19.000 -0.038 0.000 1.020 168 A HN 0.576 nan 8.150 nan 0.000 0.494 169 P HA -0.229 nan 4.420 nan 0.000 0.216 169 P C 0.862 178.137 177.300 -0.041 0.000 1.154 169 P CA 1.903 64.980 63.100 -0.037 0.000 0.865 169 P CB -0.029 31.652 31.700 -0.032 0.000 0.789 170 D N -1.132 119.243 120.400 -0.041 0.000 2.178 170 D HA -0.027 4.614 4.640 0.001 0.000 0.202 170 D C 1.347 177.620 176.300 -0.046 0.000 0.974 170 D CA 1.575 55.554 54.000 -0.035 0.000 0.841 170 D CB -1.000 39.787 40.800 -0.023 0.000 0.953 170 D HN 0.274 nan 8.370 nan 0.000 0.478 171 G N -0.182 108.570 108.800 -0.080 0.000 2.145 171 G HA2 -0.240 3.721 3.960 0.001 0.000 0.176 171 G HA3 -0.240 3.721 3.960 0.001 0.000 0.176 171 G C 0.621 175.441 174.900 -0.134 0.000 1.013 171 G CA 0.232 45.263 45.100 -0.115 0.000 0.689 171 G HN 0.482 nan 8.290 nan 0.000 0.506 172 K N -0.465 119.853 120.400 -0.136 0.000 2.554 172 K HA 0.421 4.742 4.320 0.001 0.000 0.211 172 K C 0.413 176.971 176.600 -0.071 0.000 1.226 172 K CA 0.734 56.978 56.287 -0.071 0.000 1.025 172 K CB 0.825 33.314 32.500 -0.018 0.000 1.021 172 K HN 0.965 nan 8.250 nan 0.000 0.600 173 S N -1.185 114.396 115.700 -0.199 0.000 2.597 173 S HA 0.403 4.874 4.470 0.001 0.000 0.274 173 S C -1.906 172.545 174.600 -0.250 0.000 1.132 173 S CA -0.866 57.285 58.200 -0.083 0.000 0.835 173 S CB 0.621 63.896 63.200 0.125 0.000 1.092 173 S HN 0.046 nan 8.310 nan 0.000 0.457 174 Y N 0.286 120.626 120.300 0.067 0.000 2.485 174 Y HA 0.740 5.291 4.550 0.001 0.000 0.345 174 Y C -0.708 175.283 175.900 0.151 0.000 0.998 174 Y CA -1.048 57.110 58.100 0.097 0.000 1.059 174 Y CB 1.705 40.205 38.460 0.066 0.000 1.234 174 Y HN 0.616 nan 8.280 nan 0.000 0.461 175 L N 3.899 125.293 121.223 0.285 0.000 2.295 175 L HA 0.372 4.713 4.340 0.001 0.000 0.281 175 L C -0.888 176.107 176.870 0.208 0.000 1.018 175 L CA -0.529 54.443 54.840 0.219 0.000 0.841 175 L CB 0.909 43.055 42.059 0.145 0.000 1.218 175 L HN 0.481 nan 8.230 nan 0.000 0.424 176 L N 3.761 125.098 121.223 0.190 0.000 2.331 176 L HA 0.516 4.857 4.340 0.001 0.000 0.278 176 L C 0.348 177.296 176.870 0.131 0.000 1.106 176 L CA 0.353 55.293 54.840 0.167 0.000 0.824 176 L CB 1.165 43.307 42.059 0.138 0.000 1.142 176 L HN 0.718 nan 8.230 nan 0.000 0.443 177 S N 6.689 122.483 115.700 0.158 0.000 2.474 177 S HA 0.718 5.189 4.470 0.001 0.000 0.321 177 S C -0.829 173.783 174.600 0.019 0.000 1.080 177 S CA -0.724 57.574 58.200 0.163 0.000 1.106 177 S CB 0.740 64.095 63.200 0.258 0.000 0.984 177 S HN 0.723 nan 8.310 nan 0.000 0.464 178 L N 4.221 125.342 121.223 -0.170 0.000 2.596 178 L HA 0.419 4.760 4.340 0.001 0.000 0.265 178 L C -2.724 173.822 176.870 -0.539 0.000 0.962 178 L CA -1.897 52.616 54.840 -0.544 0.000 0.891 178 L CB 2.928 44.677 42.059 -0.517 0.000 1.248 178 L HN 0.499 nan 8.230 nan 0.000 0.410 179 P HA 0.046 nan 4.420 nan 0.000 0.246 179 P C 0.893 177.911 177.300 -0.470 0.000 1.686 179 P CA 0.222 62.863 63.100 -0.764 0.000 0.867 179 P CB 0.165 31.136 31.700 -1.215 0.000 1.733 180 T N -1.045 113.350 114.554 -0.265 0.000 2.942 180 T HA 0.033 4.384 4.350 0.001 0.000 0.265 180 T C 1.159 175.854 174.700 -0.010 0.000 1.062 180 T CA 0.598 62.658 62.100 -0.066 0.000 1.139 180 T CB -0.740 68.118 68.868 -0.017 0.000 0.883 180 T HN 0.214 nan 8.240 nan 0.000 0.468 181 G N 0.916 109.699 108.800 -0.028 0.000 2.150 181 G HA2 0.279 4.240 3.960 0.001 0.000 0.250 181 G HA3 0.279 4.240 3.960 0.001 0.000 0.250 181 G C 0.073 174.985 174.900 0.020 0.000 1.179 181 G CA 0.268 45.367 45.100 -0.000 0.000 0.934 181 G HN 0.513 nan 8.290 nan 0.000 0.453 182 D N -0.314 120.105 120.400 0.033 0.000 2.700 182 D HA -0.228 4.413 4.640 0.001 0.000 0.230 182 D C 0.792 177.116 176.300 0.040 0.000 1.098 182 D CA 1.571 55.591 54.000 0.034 0.000 1.871 182 D CB -1.320 39.495 40.800 0.025 0.000 1.339 182 D HN 0.615 nan 8.370 nan 0.000 0.612 183 V N 1.716 121.655 119.914 0.041 0.000 2.470 183 V HA 0.417 4.538 4.120 0.001 0.000 0.276 183 V C -2.167 173.963 176.094 0.060 0.000 1.040 183 V CA -1.054 61.272 62.300 0.043 0.000 1.008 183 V CB 0.783 32.633 31.823 0.047 0.000 0.990 183 V HN 0.013 nan 8.190 nan 0.000 0.477 184 P HA 0.286 nan 4.420 nan 0.000 0.271 184 P C -0.456 176.871 177.300 0.045 0.000 1.220 184 P CA -0.182 62.956 63.100 0.064 0.000 0.768 184 P CB 0.586 32.301 31.700 0.025 0.000 0.848 185 M N 2.166 121.827 119.600 0.101 0.000 2.227 185 M HA 0.465 4.945 4.480 0.001 0.000 0.335 185 M C -1.121 175.207 176.300 0.046 0.000 1.053 185 M CA -0.318 55.005 55.300 0.039 0.000 0.973 185 M CB 1.149 33.812 32.600 0.105 0.000 1.623 185 M HN 0.044 nan 8.290 nan 0.000 0.434 186 D N 2.240 122.572 120.400 -0.114 0.000 2.414 186 D HA 0.800 5.441 4.640 0.001 0.000 0.251 186 D C -0.041 176.234 176.300 -0.043 0.000 1.252 186 D CA -0.153 53.798 54.000 -0.081 0.000 0.999 186 D CB 0.886 41.603 40.800 -0.138 0.000 1.093 186 D HN 0.968 nan 8.370 nan 0.000 0.515 187 G N -0.997 107.763 108.800 -0.067 0.000 2.733 187 G HA2 0.538 4.499 3.960 0.001 0.000 0.297 187 G HA3 0.538 4.499 3.960 0.001 0.000 0.297 187 G C -1.297 173.305 174.900 -0.497 0.000 1.452 187 G CA -0.958 44.044 45.100 -0.163 0.000 0.940 187 G HN 0.571 nan 8.290 nan 0.000 0.547 188 M N -0.360 118.626 119.600 -1.023 0.000 2.643 188 M HA 0.732 5.213 4.480 0.001 0.000 0.276 188 M C -1.165 174.408 176.300 -1.213 0.000 1.200 188 M CA -0.927 53.754 55.300 -1.032 0.000 0.863 188 M CB 1.909 34.246 32.600 -0.438 0.000 1.711 188 M HN 0.574 nan 8.290 nan 0.000 0.492 189 S N 0.947 116.223 115.700 -0.705 0.000 2.448 189 S HA 0.253 4.723 4.470 0.001 0.000 0.279 189 S C 0.683 175.093 174.600 -0.318 0.000 1.195 189 S CA -0.528 57.425 58.200 -0.412 0.000 1.051 189 S CB 1.035 64.219 63.200 -0.026 0.000 0.948 189 S HN 0.674 nan 8.310 nan 0.000 0.493 190 V N 5.433 125.081 119.914 -0.443 0.000 2.688 190 V HA -0.094 4.026 4.120 0.001 0.000 0.256 190 V C 2.029 177.968 176.094 -0.259 0.000 1.084 190 V CA 2.349 64.328 62.300 -0.535 0.000 1.103 190 V CB -0.527 30.784 31.823 -0.853 0.000 0.688 190 V HN 0.937 nan 8.190 nan 0.000 0.480 191 S N -0.128 115.496 115.700 -0.127 0.000 2.547 191 S HA -0.101 4.370 4.470 0.001 0.000 0.235 191 S C 1.304 175.888 174.600 -0.027 0.000 0.980 191 S CA 1.143 59.327 58.200 -0.026 0.000 0.941 191 S CB -0.271 62.975 63.200 0.077 0.000 0.763 191 S HN 0.723 nan 8.310 nan 0.000 0.532 192 D N 0.539 120.900 120.400 -0.065 0.000 2.367 192 D HA 0.126 4.767 4.640 0.001 0.000 0.207 192 D C 1.586 177.833 176.300 -0.089 0.000 1.034 192 D CA 0.003 53.976 54.000 -0.046 0.000 0.861 192 D CB -0.074 40.711 40.800 -0.025 0.000 0.943 192 D HN 0.263 nan 8.370 nan 0.000 0.515 193 L N 1.095 122.237 121.223 -0.135 0.000 2.083 193 L HA 0.001 4.342 4.340 0.001 0.000 0.209 193 L C 2.095 178.856 176.870 -0.181 0.000 1.083 193 L CA 1.757 56.497 54.840 -0.166 0.000 0.752 193 L CB -0.666 41.276 42.059 -0.194 0.000 0.899 193 L HN 0.038 nan 8.230 nan 0.000 0.433 194 G N -0.232 108.474 108.800 -0.157 0.000 2.491 194 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 194 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 194 G C -0.557 174.268 174.900 -0.125 0.000 1.180 194 G CA 0.996 45.999 45.100 -0.162 0.000 0.774 194 G HN 0.382 nan 8.290 nan 0.000 0.562 195 P HA -0.093 nan 4.420 nan 0.000 0.216 195 P C 2.234 179.491 177.300 -0.072 0.000 1.150 195 P CA 1.521 64.589 63.100 -0.052 0.000 0.837 195 P CB -0.201 31.482 31.700 -0.029 0.000 0.786 196 V N -2.207 117.644 119.914 -0.105 0.000 3.078 196 V HA -0.103 4.018 4.120 0.001 0.000 0.265 196 V C 1.624 177.631 176.094 -0.145 0.000 1.122 196 V CA 1.622 63.851 62.300 -0.119 0.000 1.141 196 V CB -1.013 30.736 31.823 -0.124 0.000 0.735 196 V HN -0.069 nan 8.190 nan 0.000 0.498 197 V N -0.243 119.571 119.914 -0.167 0.000 2.575 197 V HA 0.033 4.154 4.120 0.001 0.000 0.242 197 V C 2.318 178.357 176.094 -0.091 0.000 1.045 197 V CA 1.428 63.613 62.300 -0.192 0.000 1.065 197 V CB -0.031 31.563 31.823 -0.382 0.000 0.717 197 V HN 0.562 nan 8.190 nan 0.000 0.467 198 L N 0.664 121.855 121.223 -0.053 0.000 1.997 198 L HA -0.200 4.141 4.340 0.001 0.000 0.216 198 L C 2.424 179.354 176.870 0.099 0.000 1.074 198 L CA 2.459 57.338 54.840 0.066 0.000 0.763 198 L CB -0.829 41.269 42.059 0.065 0.000 0.890 198 L HN 0.260 nan 8.230 nan 0.000 0.434 199 S N -0.738 114.981 115.700 0.032 0.000 2.399 199 S HA -0.098 4.373 4.470 0.001 0.000 0.231 199 S C 1.747 176.378 174.600 0.052 0.000 1.022 199 S CA 1.213 59.438 58.200 0.040 0.000 0.983 199 S CB -0.325 62.866 63.200 -0.014 0.000 0.803 199 S HN 0.294 nan 8.310 nan 0.000 0.480 200 L N 1.231 122.459 121.223 0.009 0.000 1.961 200 L HA 0.041 4.382 4.340 0.001 0.000 0.209 200 L C 2.002 179.027 176.870 0.259 0.000 1.075 200 L CA 1.275 56.175 54.840 0.101 0.000 0.749 200 L CB -1.574 40.542 42.059 0.096 0.000 0.890 200 L HN 0.236 nan 8.230 nan 0.000 0.433 201 L N 0.354 121.745 121.223 0.280 0.000 2.256 201 L HA -0.266 4.074 4.340 0.001 0.000 0.218 201 L C 2.261 179.295 176.870 0.274 0.000 1.089 201 L CA 1.847 56.808 54.840 0.203 0.000 0.777 201 L CB -1.232 40.750 42.059 -0.129 0.000 0.890 201 L HN 0.572 nan 8.230 nan 0.000 0.439 202 K N -3.025 117.564 120.400 0.315 0.000 2.353 202 K HA 0.114 4.434 4.320 0.001 0.000 0.195 202 K C 0.682 177.405 176.600 0.204 0.000 1.031 202 K CA 0.144 56.650 56.287 0.365 0.000 1.079 202 K CB 0.505 33.190 32.500 0.309 0.000 0.857 202 K HN 0.131 nan 8.250 nan 0.000 0.535 203 M N 1.083 120.766 119.600 0.138 0.000 4.145 203 M HA 0.209 4.689 4.480 0.001 0.000 0.493 203 M C -2.454 173.842 176.300 -0.007 0.000 1.957 203 M CA -1.565 53.787 55.300 0.087 0.000 0.584 203 M CB 1.314 34.004 32.600 0.150 0.000 1.446 203 M HN -0.211 nan 8.290 nan 0.000 0.557 204 P HA -0.181 nan 4.420 nan 0.000 0.218 204 P C 0.657 177.733 177.300 -0.374 0.000 1.146 204 P CA 1.705 64.362 63.100 -0.739 0.000 0.820 204 P CB 0.174 31.304 31.700 -0.949 0.000 0.778 205 E N -0.696 119.397 120.200 -0.178 0.000 2.285 205 E HA -0.108 4.243 4.350 0.001 0.000 0.194 205 E C 1.791 178.308 176.600 -0.139 0.000 0.997 205 E CA 0.679 57.008 56.400 -0.118 0.000 0.845 205 E CB -0.429 29.225 29.700 -0.076 0.000 0.782 205 E HN 0.126 nan 8.360 nan 0.000 0.491 206 K N -0.239 120.043 120.400 -0.196 0.000 2.365 206 K HA 0.017 4.338 4.320 0.001 0.000 0.197 206 K C 0.132 176.327 176.600 -0.675 0.000 1.042 206 K CA 0.837 56.840 56.287 -0.473 0.000 0.987 206 K CB 0.153 32.281 32.500 -0.620 0.000 0.779 206 K HN 0.236 nan 8.250 nan 0.000 0.484 207 Y N -0.801 119.492 120.300 -0.012 0.000 2.717 207 Y HA 0.207 4.757 4.550 0.001 0.000 0.250 207 Y C -0.409 175.551 175.900 0.099 0.000 1.149 207 Y CA -0.987 57.144 58.100 0.051 0.000 1.211 207 Y CB 0.775 39.292 38.460 0.095 0.000 1.289 207 Y HN -0.257 nan 8.280 nan 0.000 0.552 208 V N -0.201 119.801 119.914 0.147 0.000 2.540 208 V HA 0.416 4.537 4.120 0.001 0.000 0.297 208 V C 1.281 177.447 176.094 0.120 0.000 1.024 208 V CA 0.535 62.930 62.300 0.158 0.000 1.105 208 V CB 0.216 32.088 31.823 0.082 0.000 0.938 208 V HN 0.654 nan 8.190 nan 0.000 0.482 209 G N 2.647 111.523 108.800 0.128 0.000 2.162 209 G HA2 -0.247 3.714 3.960 0.001 0.000 0.260 209 G HA3 -0.247 3.714 3.960 0.001 0.000 0.260 209 G C 0.125 175.081 174.900 0.092 0.000 0.976 209 G CA 0.447 45.601 45.100 0.091 0.000 0.655 209 G HN 0.840 nan 8.290 nan 0.000 0.533 210 Q N 0.439 120.314 119.800 0.124 0.000 2.274 210 Q HA 0.380 4.721 4.340 0.001 0.000 0.256 210 Q C -0.489 175.570 176.000 0.097 0.000 0.927 210 Q CA -0.724 55.152 55.803 0.123 0.000 0.939 210 Q CB 0.552 29.402 28.738 0.188 0.000 1.201 210 Q HN 0.314 nan 8.270 nan 0.000 0.426 211 N N 3.182 121.929 118.700 0.078 0.000 2.420 211 N HA 0.225 4.966 4.740 0.001 0.000 0.262 211 N C -0.932 174.612 175.510 0.057 0.000 1.144 211 N CA 0.292 53.378 53.050 0.060 0.000 0.952 211 N CB 0.447 38.972 38.487 0.062 0.000 1.081 211 N HN 0.435 nan 8.380 nan 0.000 0.480 212 I N 0.807 121.396 120.570 0.032 0.000 2.382 212 I HA 0.368 4.538 4.170 0.001 0.000 0.286 212 I C 0.668 176.784 176.117 -0.002 0.000 1.002 212 I CA -0.724 60.588 61.300 0.021 0.000 1.135 212 I CB 1.683 39.677 38.000 -0.011 0.000 1.288 212 I HN 0.419 nan 8.210 nan 0.000 0.448 213 G N 7.305 116.110 108.800 0.009 0.000 2.335 213 G HA2 0.643 4.604 3.960 0.001 0.000 0.314 213 G HA3 0.643 4.604 3.960 0.001 0.000 0.314 213 G C -0.618 174.271 174.900 -0.018 0.000 1.129 213 G CA -0.418 44.685 45.100 0.005 0.000 0.912 213 G HN 0.394 nan 8.290 nan 0.000 0.443 214 L N 1.727 122.927 121.223 -0.039 0.000 2.399 214 L HA 0.773 5.114 4.340 0.001 0.000 0.266 214 L C 0.681 177.507 176.870 -0.073 0.000 1.114 214 L CA -0.260 54.543 54.840 -0.062 0.000 0.804 214 L CB 1.757 43.764 42.059 -0.085 0.000 1.146 214 L HN 0.614 nan 8.230 nan 0.000 0.451 215 S N -0.584 115.070 115.700 -0.077 0.000 2.710 215 S HA 0.330 4.801 4.470 0.001 0.000 0.274 215 S C -0.399 174.168 174.600 -0.055 0.000 1.029 215 S CA -0.192 57.958 58.200 -0.083 0.000 0.864 215 S CB 1.139 64.293 63.200 -0.075 0.000 1.103 215 S HN 0.627 nan 8.310 nan 0.000 0.460 216 T N 0.747 115.280 114.554 -0.036 0.000 3.130 216 T HA 0.387 4.738 4.350 0.001 0.000 0.288 216 T C -0.054 174.654 174.700 0.012 0.000 0.936 216 T CA 0.526 62.632 62.100 0.011 0.000 0.897 216 T CB -0.752 68.158 68.868 0.069 0.000 1.178 216 T HN 1.696 nan 8.240 nan 0.000 0.543 217 C N 0.265 119.544 119.300 -0.036 0.000 3.176 217 C HA 0.772 5.233 4.460 0.001 0.000 0.343 217 C C -1.720 173.136 174.990 -0.223 0.000 1.332 217 C CA -1.390 57.538 59.018 -0.149 0.000 1.200 217 C CB 1.315 28.988 27.740 -0.112 0.000 1.440 217 C HN 0.289 nan 8.230 nan 0.000 0.458 218 R N 0.943 121.168 120.500 -0.460 0.000 2.818 218 R HA 0.438 4.779 4.340 0.001 0.000 0.258 218 R C -0.931 175.158 176.300 -0.351 0.000 1.797 218 R CA -0.182 55.738 56.100 -0.299 0.000 1.532 218 R CB 0.074 30.268 30.300 -0.176 0.000 1.413 218 R HN 0.910 nan 8.270 nan 0.000 0.622 219 H N 0.196 119.309 119.070 0.071 0.000 2.533 219 H HA 0.233 4.789 4.556 0.000 0.000 0.343 219 H C 0.418 175.870 175.328 0.208 0.000 1.160 219 H CA -0.526 55.563 56.048 0.068 0.000 1.218 219 H CB 1.782 31.474 29.762 -0.116 0.000 1.566 219 H HN 0.410 nan 8.280 nan 0.000 0.522 220 T N -1.619 113.108 114.554 0.289 0.000 2.856 220 T HA 0.186 4.537 4.350 0.001 0.000 0.306 220 T C 1.604 176.505 174.700 0.335 0.000 1.062 220 T CA -0.181 62.061 62.100 0.238 0.000 1.083 220 T CB 0.763 69.714 68.868 0.139 0.000 0.984 220 T HN 0.662 nan 8.240 nan 0.000 0.542 221 A N 0.610 123.551 122.820 0.202 0.000 1.958 221 A HA -0.204 4.116 4.320 0.001 0.000 0.221 221 A C 2.311 179.983 177.584 0.147 0.000 1.178 221 A CA 2.265 54.380 52.037 0.131 0.000 0.642 221 A CB -1.207 17.782 19.000 -0.018 0.000 0.816 221 A HN 1.056 nan 8.150 nan 0.000 0.453 222 E N -0.445 119.824 120.200 0.114 0.000 2.038 222 E HA -0.248 4.102 4.350 0.001 0.000 0.195 222 E C 1.939 178.584 176.600 0.075 0.000 1.000 222 E CA 1.643 58.095 56.400 0.087 0.000 0.803 222 E CB -0.134 29.605 29.700 0.065 0.000 0.750 222 E HN 0.733 nan 8.360 nan 0.000 0.448 223 E N -0.642 119.602 120.200 0.074 0.000 2.110 223 E HA -0.184 4.167 4.350 0.001 0.000 0.193 223 E C 1.790 178.337 176.600 -0.088 0.000 0.988 223 E CA 1.096 57.476 56.400 -0.034 0.000 0.804 223 E CB -0.182 29.464 29.700 -0.091 0.000 0.745 223 E HN 0.372 nan 8.360 nan 0.000 0.458 224 Y N 0.775 121.059 120.300 -0.027 0.000 2.081 224 Y HA -0.337 4.214 4.550 0.003 0.000 0.280 224 Y C 2.451 178.344 175.900 -0.013 0.000 1.163 224 Y CA 1.446 59.540 58.100 -0.010 0.000 1.135 224 Y CB -0.508 37.977 38.460 0.041 0.000 0.970 224 Y HN 0.086 nan 8.280 nan 0.000 0.498 225 A N 0.046 122.972 122.820 0.176 0.000 1.873 225 A HA -0.275 4.046 4.320 0.001 0.000 0.218 225 A C 2.385 179.978 177.584 0.015 0.000 1.193 225 A CA 2.296 54.386 52.037 0.087 0.000 0.629 225 A CB -1.485 17.568 19.000 0.089 0.000 0.826 225 A HN 0.483 nan 8.150 nan 0.000 0.447 226 A N -0.686 122.131 122.820 -0.006 0.000 2.019 226 A HA 0.039 4.359 4.320 0.001 0.000 0.219 226 A C 1.977 179.509 177.584 -0.086 0.000 1.164 226 A CA 1.499 53.508 52.037 -0.047 0.000 0.644 226 A CB -0.552 18.422 19.000 -0.044 0.000 0.805 226 A HN 0.528 nan 8.150 nan 0.000 0.449 227 L N -1.563 119.604 121.223 -0.093 0.000 2.529 227 L HA 0.172 4.512 4.340 0.001 0.000 0.223 227 L C 1.839 178.708 176.870 -0.002 0.000 1.113 227 L CA 0.107 54.904 54.840 -0.072 0.000 0.861 227 L CB -0.153 41.847 42.059 -0.098 0.000 1.012 227 L HN 0.246 nan 8.230 nan 0.000 0.461 228 L N -0.894 120.305 121.223 -0.041 0.000 2.529 228 L HA 0.034 4.375 4.340 0.001 0.000 0.223 228 L C 2.276 179.076 176.870 -0.116 0.000 1.113 228 L CA 0.360 55.146 54.840 -0.089 0.000 0.861 228 L CB -0.209 41.800 42.059 -0.084 0.000 1.012 228 L HN 0.158 nan 8.230 nan 0.000 0.461 229 T N -0.557 113.938 114.554 -0.099 0.000 2.821 229 T HA -0.209 4.142 4.350 0.001 0.000 0.267 229 T C 1.913 176.521 174.700 -0.153 0.000 1.046 229 T CA 1.188 63.220 62.100 -0.114 0.000 1.139 229 T CB 0.013 68.820 68.868 -0.102 0.000 0.871 229 T HN 0.215 nan 8.240 nan 0.000 0.454 230 K N -0.165 120.100 120.400 -0.225 0.000 2.103 230 K HA -0.090 4.231 4.320 0.001 0.000 0.204 230 K C 1.910 178.232 176.600 -0.463 0.000 1.052 230 K CA 1.048 57.091 56.287 -0.407 0.000 0.945 230 K CB 0.064 32.175 32.500 -0.648 0.000 0.722 230 K HN 0.439 nan 8.250 nan 0.000 0.443 231 H N -1.615 117.386 119.070 -0.115 0.000 2.681 231 H HA 0.122 4.678 4.556 0.000 0.000 0.268 231 H C 1.270 176.524 175.328 -0.123 0.000 0.967 231 H CA 0.799 56.779 56.048 -0.113 0.000 1.233 231 H CB 0.953 30.640 29.762 -0.126 0.000 1.445 231 H HN 0.126 nan 8.280 nan 0.000 0.494 232 T N 0.941 115.456 114.554 -0.064 0.000 3.037 232 T HA 0.028 4.379 4.350 0.001 0.000 0.252 232 T C 1.498 176.150 174.700 -0.080 0.000 1.073 232 T CA 0.600 62.635 62.100 -0.109 0.000 1.091 232 T CB 0.676 69.407 68.868 -0.227 0.000 0.935 232 T HN 0.493 nan 8.240 nan 0.000 0.488 233 R N 0.342 120.794 120.500 -0.080 0.000 3.426 233 R HA -0.137 4.203 4.340 0.001 0.000 0.478 233 R C -0.832 175.448 176.300 -0.032 0.000 0.673 233 R CA 0.984 57.051 56.100 -0.055 0.000 1.455 233 R CB -2.043 28.236 30.300 -0.035 0.000 2.122 233 R HN 0.323 nan 8.270 nan 0.000 0.418 234 K N 2.077 122.460 120.400 -0.028 0.000 2.221 234 K HA 0.513 4.834 4.320 0.001 0.000 0.258 234 K C 0.066 176.670 176.600 0.007 0.000 0.944 234 K CA -0.708 55.600 56.287 0.036 0.000 0.823 234 K CB 2.747 35.319 32.500 0.119 0.000 1.113 234 K HN -0.024 nan 8.250 nan 0.000 0.431 235 V N 3.221 123.129 119.914 -0.010 0.000 2.425 235 V HA 0.003 4.123 4.120 0.001 0.000 0.276 235 V C 0.038 176.039 176.094 -0.155 0.000 1.017 235 V CA -0.274 61.952 62.300 -0.123 0.000 1.062 235 V CB 0.506 32.214 31.823 -0.191 0.000 0.997 235 V HN 0.397 nan 8.190 nan 0.000 0.476 236 V N 6.688 126.526 119.914 -0.128 0.000 2.370 236 V HA 0.394 4.514 4.120 0.001 0.000 0.279 236 V C 0.338 176.340 176.094 -0.153 0.000 1.029 236 V CA -0.781 61.479 62.300 -0.066 0.000 0.870 236 V CB 0.712 32.553 31.823 0.030 0.000 0.984 236 V HN 0.826 nan 8.190 nan 0.000 0.451 237 H N 2.359 121.482 119.070 0.087 0.000 2.499 237 H HA 0.474 5.031 4.556 0.002 0.000 0.352 237 H C -0.855 174.515 175.328 0.070 0.000 1.237 237 H CA -0.701 55.384 56.048 0.062 0.000 1.343 237 H CB 1.836 31.625 29.762 0.046 0.000 1.578 237 H HN 0.673 nan 8.280 nan 0.000 0.577 238 D N -0.732 119.785 120.400 0.196 0.000 2.217 238 D HA 0.324 4.964 4.640 0.001 0.000 0.243 238 D C 0.237 176.600 176.300 0.104 0.000 1.054 238 D CA -0.689 53.386 54.000 0.126 0.000 0.838 238 D CB 1.415 42.271 40.800 0.093 0.000 1.162 238 D HN 0.558 nan 8.370 nan 0.000 0.472 239 A N 3.920 126.791 122.820 0.086 0.000 2.238 239 A HA 0.071 4.392 4.320 0.001 0.000 0.208 239 A C 0.478 178.088 177.584 0.043 0.000 1.177 239 A CA -0.042 52.033 52.037 0.063 0.000 0.804 239 A CB -0.436 18.606 19.000 0.070 0.000 0.823 239 A HN 0.623 nan 8.150 nan 0.000 0.482 240 K N -1.311 119.112 120.400 0.039 0.000 3.451 240 K HA -0.202 4.119 4.320 0.001 0.000 0.273 240 K C -0.293 176.323 176.600 0.026 0.000 0.944 240 K CA 0.781 57.083 56.287 0.025 0.000 0.734 240 K CB -1.509 31.004 32.500 0.022 0.000 1.437 240 K HN 0.515 nan 8.250 nan 0.000 0.454 241 M N 0.628 120.247 119.600 0.031 0.000 2.359 241 M HA 0.178 4.659 4.480 0.001 0.000 0.322 241 M C 0.814 177.131 176.300 0.028 0.000 1.166 241 M CA 0.151 55.492 55.300 0.069 0.000 1.067 241 M CB 1.357 34.053 32.600 0.160 0.000 1.523 241 M HN 0.356 nan 8.290 nan 0.000 0.467 242 T N -0.141 114.454 114.554 0.069 0.000 2.926 242 T HA 0.656 5.007 4.350 0.001 0.000 0.289 242 T C -2.473 172.256 174.700 0.048 0.000 1.054 242 T CA -1.739 60.373 62.100 0.020 0.000 1.015 242 T CB 1.427 70.314 68.868 0.032 0.000 1.167 242 T HN 0.442 nan 8.240 nan 0.000 0.526 243 P HA 0.054 nan 4.420 nan 0.000 0.222 243 P C 1.265 178.623 177.300 0.096 0.000 1.153 243 P CA 0.692 63.804 63.100 0.021 0.000 0.798 243 P CB 0.132 31.844 31.700 0.020 0.000 0.796 244 E N 0.060 120.305 120.200 0.076 0.000 2.051 244 E HA -0.200 4.151 4.350 0.001 0.000 0.192 244 E C 1.500 178.162 176.600 0.103 0.000 0.991 244 E CA 1.104 57.548 56.400 0.073 0.000 0.799 244 E CB -0.760 28.968 29.700 0.048 0.000 0.748 244 E HN 0.312 nan 8.360 nan 0.000 0.449 245 D N 0.248 120.724 120.400 0.126 0.000 2.158 245 D HA -0.172 4.469 4.640 0.001 0.000 0.197 245 D C 1.798 178.199 176.300 0.168 0.000 0.995 245 D CA 1.216 55.294 54.000 0.130 0.000 0.846 245 D CB -0.223 40.655 40.800 0.130 0.000 0.941 245 D HN 0.240 nan 8.370 nan 0.000 0.456 246 Y N 1.215 121.567 120.300 0.087 0.000 2.373 246 Y HA -0.069 4.482 4.550 0.001 0.000 0.293 246 Y C 2.271 178.224 175.900 0.088 0.000 1.129 246 Y CA 0.951 59.145 58.100 0.156 0.000 1.226 246 Y CB -0.002 38.545 38.460 0.144 0.000 1.000 246 Y HN 0.165 nan 8.280 nan 0.000 0.549 247 E N -0.714 119.578 120.200 0.153 0.000 2.447 247 E HA -0.045 4.305 4.350 0.001 0.000 0.195 247 E C 1.770 178.405 176.600 0.058 0.000 1.028 247 E CA 0.253 56.678 56.400 0.042 0.000 0.876 247 E CB -0.118 29.590 29.700 0.013 0.000 0.885 247 E HN 0.236 nan 8.360 nan 0.000 0.500 248 K N 0.952 121.401 120.400 0.080 0.000 2.103 248 K HA -0.098 4.223 4.320 0.001 0.000 0.207 248 K C 1.861 178.511 176.600 0.083 0.000 1.048 248 K CA 1.088 57.416 56.287 0.067 0.000 0.930 248 K CB -0.085 32.451 32.500 0.059 0.000 0.716 248 K HN 0.128 nan 8.250 nan 0.000 0.444 249 L N 0.132 121.436 121.223 0.136 0.000 2.362 249 L HA -0.007 4.333 4.340 0.001 0.000 0.219 249 L C 0.845 177.860 176.870 0.243 0.000 1.134 249 L CA 0.658 55.625 54.840 0.212 0.000 0.807 249 L CB -0.583 41.694 42.059 0.365 0.000 0.927 249 L HN 0.320 nan 8.230 nan 0.000 0.447 250 G N 0.995 109.873 108.800 0.131 0.000 2.101 250 G HA2 -0.302 3.658 3.960 0.001 0.000 0.247 250 G HA3 -0.302 3.658 3.960 0.001 0.000 0.247 250 G C 0.015 174.985 174.900 0.117 0.000 0.740 250 G CA 0.690 45.810 45.100 0.033 0.000 1.130 250 G HN 0.395 nan 8.290 nan 0.000 0.342 251 F N 0.491 120.460 119.950 0.031 0.000 2.611 251 F HA 0.878 5.405 4.527 0.001 0.000 0.374 251 F C -2.024 173.799 175.800 0.038 0.000 1.110 251 F CA -3.427 54.590 58.000 0.029 0.000 1.090 251 F CB 0.630 39.644 39.000 0.024 0.000 1.388 251 F HN 0.047 nan 8.300 nan 0.000 0.501 252 P HA 0.164 nan 4.420 nan 0.000 0.269 252 P C 0.236 177.504 177.300 -0.053 0.000 1.252 252 P CA 0.639 63.760 63.100 0.035 0.000 0.780 252 P CB 0.587 32.352 31.700 0.108 0.000 0.829 253 G N 3.535 112.269 108.800 -0.110 0.000 2.295 253 G HA2 -0.202 3.759 3.960 0.001 0.000 0.287 253 G HA3 -0.202 3.759 3.960 0.001 0.000 0.287 253 G C 0.908 175.638 174.900 -0.284 0.000 1.055 253 G CA 0.090 45.110 45.100 -0.132 0.000 0.922 253 G HN 0.679 nan 8.290 nan 0.000 0.503 254 A N -0.568 121.951 122.820 -0.501 0.000 1.975 254 A HA 0.285 4.606 4.320 0.001 0.000 0.215 254 A C 2.337 179.780 177.584 -0.234 0.000 1.170 254 A CA 1.740 53.404 52.037 -0.622 0.000 0.656 254 A CB -0.145 18.366 19.000 -0.817 0.000 0.821 254 A HN 0.528 nan 8.150 nan 0.000 0.449 255 R N 0.389 120.786 120.500 -0.171 0.000 2.062 255 R HA -0.077 4.264 4.340 0.001 0.000 0.231 255 R C 1.275 177.529 176.300 -0.077 0.000 1.136 255 R CA 1.645 57.690 56.100 -0.092 0.000 0.948 255 R CB -0.351 29.905 30.300 -0.074 0.000 0.845 255 R HN 0.396 nan 8.270 nan 0.000 0.430 256 D N 0.564 120.914 120.400 -0.083 0.000 2.312 256 D HA -0.112 4.529 4.640 0.001 0.000 0.211 256 D C 1.721 177.966 176.300 -0.092 0.000 0.964 256 D CA 0.565 54.517 54.000 -0.080 0.000 0.877 256 D CB -0.017 40.751 40.800 -0.054 0.000 0.924 256 D HN 0.150 nan 8.370 nan 0.000 0.515 257 L N 0.387 121.569 121.223 -0.068 0.000 2.095 257 L HA -0.033 4.307 4.340 0.001 0.000 0.204 257 L C 2.071 178.957 176.870 0.027 0.000 1.080 257 L CA 1.059 55.887 54.840 -0.021 0.000 0.759 257 L CB -0.200 41.898 42.059 0.064 0.000 0.914 257 L HN -0.021 nan 8.230 nan 0.000 0.439 258 A N 0.127 122.969 122.820 0.037 0.000 1.872 258 A HA -0.227 4.094 4.320 0.001 0.000 0.214 258 A C 1.834 179.429 177.584 0.018 0.000 1.187 258 A CA 1.694 53.778 52.037 0.079 0.000 0.614 258 A CB -0.870 18.161 19.000 0.053 0.000 0.826 258 A HN 0.571 nan 8.150 nan 0.000 0.442 259 N N -0.485 118.184 118.700 -0.052 0.000 2.184 259 N HA -0.179 4.561 4.740 0.001 0.000 0.190 259 N C 1.718 177.090 175.510 -0.229 0.000 1.011 259 N CA 1.667 54.651 53.050 -0.109 0.000 0.867 259 N CB -0.260 38.152 38.487 -0.124 0.000 0.993 259 N HN 0.481 nan 8.380 nan 0.000 0.433 260 M N -0.807 118.590 119.600 -0.339 0.000 2.349 260 M HA -0.037 4.443 4.480 0.001 0.000 0.266 260 M C 0.879 176.637 176.300 -0.903 0.000 1.076 260 M CA 1.094 55.976 55.300 -0.696 0.000 1.126 260 M CB -0.022 32.213 32.600 -0.607 0.000 1.392 260 M HN 0.143 nan 8.290 nan 0.000 0.440 261 F N -0.101 119.631 119.950 -0.363 0.000 2.473 261 F HA 0.059 4.587 4.527 0.001 0.000 0.294 261 F C 2.389 178.119 175.800 -0.118 0.000 1.103 261 F CA 0.701 58.566 58.000 -0.225 0.000 1.442 261 F CB -0.309 38.608 39.000 -0.137 0.000 1.097 261 F HN -0.005 nan 8.300 nan 0.000 0.547 262 R N -0.816 119.710 120.500 0.043 0.000 2.115 262 R HA -0.151 4.190 4.340 0.001 0.000 0.230 262 R C 2.036 178.350 176.300 0.024 0.000 1.111 262 R CA 1.307 57.427 56.100 0.033 0.000 0.976 262 R CB -0.627 29.682 30.300 0.016 0.000 0.870 262 R HN 0.261 nan 8.270 nan 0.000 0.445 263 F N 0.110 119.928 119.950 -0.221 0.000 2.325 263 F HA -0.100 4.428 4.527 0.002 0.000 0.299 263 F C 1.490 177.241 175.800 -0.082 0.000 1.090 263 F CA 1.062 58.923 58.000 -0.230 0.000 1.392 263 F CB -0.026 38.706 39.000 -0.447 0.000 1.053 263 F HN -0.005 nan 8.300 nan 0.000 0.521 264 Y N -1.031 119.214 120.300 -0.092 0.000 2.395 264 Y HA -0.050 4.501 4.550 0.002 0.000 0.293 264 Y C 2.440 178.264 175.900 -0.127 0.000 1.123 264 Y CA 0.230 58.257 58.100 -0.122 0.000 1.227 264 Y CB -0.210 38.242 38.460 -0.013 0.000 1.012 264 Y HN 0.121 nan 8.280 nan 0.000 0.552 265 A N -0.179 122.692 122.820 0.085 0.000 2.072 265 A HA -0.022 4.298 4.320 0.001 0.000 0.216 265 A C 1.948 179.510 177.584 -0.037 0.000 1.156 265 A CA 0.527 52.588 52.037 0.039 0.000 0.701 265 A CB -0.645 18.387 19.000 0.054 0.000 0.816 265 A HN 0.432 nan 8.150 nan 0.000 0.458 266 L N -1.909 119.247 121.223 -0.113 0.000 2.362 266 L HA -0.004 4.337 4.340 0.001 0.000 0.219 266 L C 0.523 177.254 176.870 -0.231 0.000 1.134 266 L CA 0.655 55.383 54.840 -0.187 0.000 0.807 266 L CB -0.298 41.578 42.059 -0.304 0.000 0.927 266 L HN 0.453 nan 8.230 nan 0.000 0.447 267 R N -0.878 119.487 120.500 -0.226 0.000 3.056 267 R HA -0.085 4.255 4.340 0.001 0.000 0.264 267 R C -2.363 173.833 176.300 -0.174 0.000 1.005 267 R CA -0.323 55.685 56.100 -0.152 0.000 0.665 267 R CB -1.611 28.634 30.300 -0.091 0.000 1.296 267 R HN 0.240 nan 8.270 nan 0.000 0.404 268 P HA 0.096 nan 4.420 nan 0.000 0.293 268 P C -0.753 176.532 177.300 -0.025 0.000 1.304 268 P CA -0.429 62.584 63.100 -0.144 0.000 0.767 268 P CB 0.503 32.128 31.700 -0.125 0.000 1.247 269 D N 0.688 121.108 120.400 0.033 0.000 2.316 269 D HA 0.203 4.844 4.640 0.001 0.000 0.245 269 D C -0.689 175.626 176.300 0.026 0.000 1.171 269 D CA -0.114 53.902 54.000 0.027 0.000 0.856 269 D CB 0.128 40.954 40.800 0.044 0.000 1.090 269 D HN 0.098 nan 8.370 nan 0.000 0.476 270 R N 2.545 123.046 120.500 0.001 0.000 2.549 270 R HA 0.200 4.541 4.340 0.001 0.000 0.291 270 R C -1.482 174.807 176.300 -0.017 0.000 1.164 270 R CA -0.658 55.435 56.100 -0.012 0.000 0.973 270 R CB 1.065 31.342 30.300 -0.038 0.000 1.210 270 R HN 0.230 nan 8.270 nan 0.000 0.422 271 D N 4.143 124.537 120.400 -0.010 0.000 2.428 271 D HA 0.203 4.844 4.640 0.001 0.000 0.221 271 D C 1.263 177.555 176.300 -0.015 0.000 1.123 271 D CA -0.231 53.766 54.000 -0.006 0.000 0.869 271 D CB 0.727 41.533 40.800 0.011 0.000 1.032 271 D HN 0.543 nan 8.370 nan 0.000 0.506 272 I N 2.294 122.851 120.570 -0.020 0.000 2.361 272 I HA -0.245 3.926 4.170 0.001 0.000 0.251 272 I C 1.942 178.056 176.117 -0.005 0.000 1.133 272 I CA 0.840 62.129 61.300 -0.018 0.000 1.413 272 I CB -0.113 37.873 38.000 -0.024 0.000 1.073 272 I HN 0.409 nan 8.210 nan 0.000 0.424 273 E N 1.227 121.428 120.200 0.001 0.000 2.107 273 E HA -0.167 4.183 4.350 0.001 0.000 0.191 273 E C 2.323 178.934 176.600 0.019 0.000 0.982 273 E CA 1.026 57.432 56.400 0.010 0.000 0.809 273 E CB -0.243 29.464 29.700 0.012 0.000 0.756 273 E HN 0.522 nan 8.360 nan 0.000 0.459 274 L N 1.174 122.410 121.223 0.022 0.000 2.131 274 L HA -0.085 4.255 4.340 0.001 0.000 0.206 274 L C 2.376 179.250 176.870 0.007 0.000 1.087 274 L CA 1.146 56.006 54.840 0.032 0.000 0.767 274 L CB -0.249 41.841 42.059 0.051 0.000 0.917 274 L HN 0.126 nan 8.230 nan 0.000 0.441 275 T N 0.334 114.881 114.554 -0.011 0.000 2.759 275 T HA -0.210 4.140 4.350 0.001 0.000 0.269 275 T C 1.808 176.496 174.700 -0.020 0.000 1.042 275 T CA 1.297 63.379 62.100 -0.031 0.000 1.140 275 T CB -0.168 68.676 68.868 -0.039 0.000 0.864 275 T HN 0.219 nan 8.240 nan 0.000 0.455 276 L N -0.034 121.187 121.223 -0.004 0.000 2.341 276 L HA 0.121 4.462 4.340 0.001 0.000 0.214 276 L C 2.759 179.636 176.870 0.012 0.000 1.115 276 L CA 0.612 55.455 54.840 0.006 0.000 0.820 276 L CB -0.268 41.799 42.059 0.014 0.000 0.944 276 L HN 0.092 nan 8.230 nan 0.000 0.452 277 R N -0.097 120.413 120.500 0.017 0.000 2.105 277 R HA -0.139 4.201 4.340 0.001 0.000 0.239 277 R C 2.069 178.384 176.300 0.025 0.000 1.135 277 R CA 1.333 57.452 56.100 0.031 0.000 0.967 277 R CB -0.205 30.127 30.300 0.053 0.000 0.861 277 R HN 0.365 nan 8.270 nan 0.000 0.442 278 L N -0.605 120.618 121.223 -0.000 0.000 2.298 278 L HA 0.035 4.376 4.340 0.001 0.000 0.209 278 L C 0.620 177.473 176.870 -0.027 0.000 1.084 278 L CA 0.316 55.138 54.840 -0.029 0.000 0.816 278 L CB 0.038 42.042 42.059 -0.092 0.000 0.967 278 L HN 0.069 nan 8.230 nan 0.000 0.460 279 N N -0.158 118.529 118.700 -0.022 0.000 2.617 279 N HA 0.211 4.952 4.740 0.001 0.000 0.263 279 N C -2.396 173.116 175.510 0.003 0.000 1.074 279 N CA -1.901 51.142 53.050 -0.013 0.000 0.841 279 N CB 1.616 40.088 38.487 -0.024 0.000 1.221 279 N HN -0.222 nan 8.380 nan 0.000 0.529 280 P HA 0.138 nan 4.420 nan 0.000 0.249 280 P C 0.256 177.571 177.300 0.025 0.000 1.241 280 P CA 0.667 63.778 63.100 0.019 0.000 0.781 280 P CB 0.290 32.001 31.700 0.019 0.000 1.088 281 K N -0.976 119.440 120.400 0.027 0.000 2.447 281 K HA 0.302 4.623 4.320 0.001 0.000 0.205 281 K C 0.353 176.984 176.600 0.053 0.000 1.059 281 K CA -0.286 56.024 56.287 0.038 0.000 1.065 281 K CB 0.880 33.400 32.500 0.033 0.000 0.885 281 K HN 0.002 nan 8.250 nan 0.000 0.545 282 A N 1.855 124.701 122.820 0.044 0.000 2.492 282 A HA 0.191 4.511 4.320 0.001 0.000 0.254 282 A C 0.111 177.752 177.584 0.096 0.000 1.091 282 A CA -0.023 52.048 52.037 0.057 0.000 0.768 282 A CB -0.121 18.892 19.000 0.021 0.000 1.028 282 A HN 0.253 nan 8.150 nan 0.000 0.498 283 L N 2.723 124.040 121.223 0.157 0.000 2.397 283 L HA 0.218 4.559 4.340 0.001 0.000 0.271 283 L C 1.080 178.115 176.870 0.275 0.000 1.148 283 L CA -0.197 54.776 54.840 0.222 0.000 0.825 283 L CB 0.948 43.210 42.059 0.338 0.000 1.117 283 L HN 0.734 nan 8.230 nan 0.000 0.456 284 T N 2.525 117.195 114.554 0.193 0.000 2.828 284 T HA 0.043 4.394 4.350 0.001 0.000 0.290 284 T C 1.248 175.941 174.700 -0.011 0.000 1.019 284 T CA -0.477 61.724 62.100 0.167 0.000 1.031 284 T CB 0.848 69.782 68.868 0.111 0.000 1.001 284 T HN 0.526 nan 8.240 nan 0.000 0.531 285 L N 0.999 122.092 121.223 -0.216 0.000 2.261 285 L HA -0.146 4.195 4.340 0.001 0.000 0.216 285 L C 1.817 178.468 176.870 -0.365 0.000 1.114 285 L CA 2.052 56.399 54.840 -0.821 0.000 0.777 285 L CB -0.410 41.316 42.059 -0.555 0.000 0.910 285 L HN 0.745 nan 8.230 nan 0.000 0.440 286 D N -0.556 119.740 120.400 -0.174 0.000 2.085 286 D HA -0.222 4.419 4.640 0.001 0.000 0.199 286 D C 2.222 178.384 176.300 -0.231 0.000 0.981 286 D CA 1.393 55.294 54.000 -0.164 0.000 0.834 286 D CB 0.107 40.901 40.800 -0.010 0.000 0.992 286 D HN 0.419 nan 8.370 nan 0.000 0.457 287 Q N -1.131 118.632 119.800 -0.062 0.000 2.224 287 Q HA -0.096 4.245 4.340 0.001 0.000 0.203 287 Q C 1.685 177.700 176.000 0.025 0.000 0.970 287 Q CA 0.885 56.677 55.803 -0.018 0.000 0.865 287 Q CB -0.179 28.592 28.738 0.055 0.000 0.922 287 Q HN 0.495 nan 8.270 nan 0.000 0.445 288 W N 0.821 122.044 121.300 -0.129 0.000 2.418 288 W HA -0.005 4.655 4.660 0.000 0.000 0.292 288 W C 1.440 177.916 176.519 -0.073 0.000 1.213 288 W CA 0.820 58.141 57.345 -0.040 0.000 1.283 288 W CB 0.117 29.515 29.460 -0.103 0.000 1.119 288 W HN 0.006 nan 8.180 nan 0.000 0.542 289 L N 0.101 121.277 121.223 -0.078 0.000 2.131 289 L HA -0.125 4.216 4.340 0.001 0.000 0.206 289 L C 2.574 179.160 176.870 -0.473 0.000 1.087 289 L CA 1.290 55.973 54.840 -0.262 0.000 0.767 289 L CB -0.750 41.127 42.059 -0.302 0.000 0.917 289 L HN -0.030 nan 8.230 nan 0.000 0.441 290 E N 0.056 119.820 120.200 -0.726 0.000 2.130 290 E HA -0.280 4.071 4.350 0.001 0.000 0.196 290 E C 1.889 178.378 176.600 -0.185 0.000 0.998 290 E CA 1.297 57.500 56.400 -0.329 0.000 0.806 290 E CB 0.097 29.664 29.700 -0.222 0.000 0.738 290 E HN 0.528 nan 8.360 nan 0.000 0.459 291 Q N -1.251 118.434 119.800 -0.191 0.000 2.444 291 Q HA -0.032 4.309 4.340 0.001 0.000 0.206 291 Q C 0.601 176.308 176.000 -0.488 0.000 0.948 291 Q CA 0.484 56.143 55.803 -0.240 0.000 0.946 291 Q CB 0.435 29.089 28.738 -0.139 0.000 1.027 291 Q HN 0.419 nan 8.270 nan 0.000 0.513 292 H N -0.667 118.138 119.070 -0.441 0.000 3.480 292 H HA 0.070 4.627 4.556 0.001 0.000 0.257 292 H C -0.126 175.070 175.328 -0.220 0.000 1.196 292 H CA -0.155 55.610 56.048 -0.472 0.000 1.100 292 H CB 0.799 29.920 29.762 -1.069 0.000 1.683 292 H HN 0.115 nan 8.280 nan 0.000 0.702 293 K N 1.030 121.376 120.400 -0.089 0.000 2.524 293 K HA 0.094 4.415 4.320 0.001 0.000 0.279 293 K C 0.986 177.604 176.600 0.032 0.000 0.993 293 K CA 1.404 57.690 56.287 -0.001 0.000 1.030 293 K CB 0.582 33.060 32.500 -0.037 0.000 0.891 293 K HN 0.322 nan 8.250 nan 0.000 0.488 294 G N 2.727 111.594 108.800 0.111 0.000 2.254 294 G HA2 -0.222 3.739 3.960 0.001 0.000 0.225 294 G HA3 -0.222 3.739 3.960 0.001 0.000 0.225 294 G C 0.479 175.409 174.900 0.049 0.000 1.003 294 G CA 0.223 45.352 45.100 0.049 0.000 0.622 294 G HN 0.719 nan 8.290 nan 0.000 0.507 295 D N -0.058 120.387 120.400 0.075 0.000 2.363 295 D HA 0.189 4.830 4.640 0.001 0.000 0.220 295 D C 0.129 176.407 176.300 -0.037 0.000 0.994 295 D CA 0.243 54.254 54.000 0.017 0.000 0.890 295 D CB -0.096 40.711 40.800 0.011 0.000 0.906 295 D HN 0.333 nan 8.370 nan 0.000 0.530 296 F N 1.410 121.350 119.950 -0.017 0.000 2.303 296 F HA 0.277 4.805 4.527 0.002 0.000 0.368 296 F C 0.344 176.121 175.800 -0.038 0.000 1.105 296 F CA -0.729 57.259 58.000 -0.019 0.000 1.153 296 F CB 0.564 39.543 39.000 -0.035 0.000 1.362 296 F HN -0.357 nan 8.300 nan 0.000 0.511 297 N N 5.287 124.032 118.700 0.075 0.000 2.706 297 N HA 0.475 5.216 4.740 0.001 0.000 0.240 297 N C -0.956 174.583 175.510 0.048 0.000 1.039 297 N CA -0.172 52.910 53.050 0.053 0.000 0.888 297 N CB 1.370 39.873 38.487 0.027 0.000 1.128 297 N HN 0.407 nan 8.380 nan 0.000 0.512 298 L N 0.000 121.253 121.223 0.050 0.000 2.949 298 L HA 0.000 4.341 4.340 0.001 0.000 0.249 298 L CA 0.000 54.893 54.840 0.089 0.000 0.813 298 L CB 0.000 42.112 42.059 0.089 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502