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 1ybm_1_B DATA FIRST_RESID 1 DATA SEQUENCE SANLPTVLVT GASGRTGQIV YKKLKEGSDK FVAKGLVRSA QGKEKIGGEA DATA SEQUENCE DVFIGDITDA DSINPAFQGI DALVILTSAV PKMKXXXXXX XXXXPEFIFE DATA SEQUENCE DGQYPEQVDW IGQKNQIDAA KVAGVKHIVV VGSMGGTNPD HPLNKLGNGN DATA SEQUENCE ILVWKRKAEQ YLADSGTPYT IIRAGGLLDK EGGVRELLVG KDDELLQTDT DATA SEQUENCE KTVPRADVAE VCIQALLFEE AKNKAFDLGS KPEGTSTPTK DFKALFSQVT DATA SEQUENCE SRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.206 63.200 0.011 0.000 0.593 2 A N 4.254 127.078 122.820 0.006 0.000 1.930 2 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 2 A C 1.760 179.339 177.584 -0.008 0.000 1.175 2 A CA 1.559 53.598 52.037 0.003 0.000 0.627 2 A CB -0.458 18.540 19.000 -0.003 0.000 0.815 2 A HN 0.727 nan 8.150 nan 0.000 0.443 3 N N -1.428 117.262 118.700 -0.017 0.000 2.395 3 N HA 0.076 4.816 4.740 -0.000 0.000 0.175 3 N C -0.128 175.352 175.510 -0.050 0.000 1.029 3 N CA 0.602 53.630 53.050 -0.037 0.000 0.897 3 N CB 0.293 38.759 38.487 -0.035 0.000 0.991 3 N HN 0.355 nan 8.380 nan 0.000 0.441 4 L N 1.928 123.134 121.223 -0.028 0.000 2.502 4 L HA 0.429 4.769 4.340 -0.000 0.000 0.249 4 L C -2.692 174.188 176.870 0.016 0.000 1.446 4 L CA -1.862 52.961 54.840 -0.028 0.000 0.887 4 L CB 1.141 43.184 42.059 -0.028 0.000 1.126 4 L HN -0.162 nan 8.230 nan 0.000 0.509 5 P HA 0.208 nan 4.420 nan 0.000 0.275 5 P C -0.503 176.852 177.300 0.091 0.000 1.228 5 P CA -0.017 63.128 63.100 0.075 0.000 0.786 5 P CB 0.807 32.574 31.700 0.112 0.000 0.927 6 T N 1.936 116.524 114.554 0.056 0.000 2.794 6 T HA 0.257 4.607 4.350 -0.000 0.000 0.296 6 T C 0.101 174.814 174.700 0.021 0.000 0.949 6 T CA -0.110 62.015 62.100 0.042 0.000 1.101 6 T CB 0.127 69.004 68.868 0.015 0.000 0.905 6 T HN 0.096 nan 8.240 nan 0.000 0.516 7 V N 5.436 125.355 119.914 0.008 0.000 2.334 7 V HA 0.343 4.462 4.120 -0.000 0.000 0.281 7 V C -0.142 175.902 176.094 -0.082 0.000 1.016 7 V CA -0.958 61.309 62.300 -0.054 0.000 0.832 7 V CB 1.218 32.968 31.823 -0.122 0.000 0.999 7 V HN 0.647 nan 8.190 nan 0.000 0.439 8 L N 6.288 127.433 121.223 -0.131 0.000 2.290 8 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 8 L C -0.160 176.624 176.870 -0.143 0.000 1.078 8 L CA 0.330 55.063 54.840 -0.178 0.000 0.815 8 L CB 1.507 43.336 42.059 -0.384 0.000 1.162 8 L HN 0.505 nan 8.230 nan 0.000 0.435 9 V N 5.999 125.868 119.914 -0.074 0.000 2.370 9 V HA 0.582 4.702 4.120 -0.000 0.000 0.283 9 V C 0.181 176.250 176.094 -0.042 0.000 1.023 9 V CA 0.071 62.343 62.300 -0.046 0.000 0.857 9 V CB 1.607 33.433 31.823 0.004 0.000 0.985 9 V HN 1.023 nan 8.190 nan 0.000 0.443 10 T N 2.832 117.365 114.554 -0.036 0.000 2.918 10 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 10 T C 0.920 175.624 174.700 0.007 0.000 1.001 10 T CA 0.180 62.276 62.100 -0.007 0.000 1.041 10 T CB 1.290 70.185 68.868 0.045 0.000 1.028 10 T HN 2.272 nan 8.240 nan 0.000 0.511 11 G N 0.511 109.317 108.800 0.010 0.000 2.323 11 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.292 11 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.292 11 G C 0.908 175.800 174.900 -0.014 0.000 1.040 11 G CA 0.119 45.221 45.100 0.003 0.000 0.942 11 G HN 1.501 nan 8.290 nan 0.000 0.506 12 A N -0.131 122.665 122.820 -0.040 0.000 2.121 12 A HA 0.265 4.585 4.320 -0.000 0.000 0.218 12 A C 2.461 179.987 177.584 -0.097 0.000 1.154 12 A CA 2.187 54.180 52.037 -0.073 0.000 0.679 12 A CB -0.284 18.618 19.000 -0.163 0.000 0.795 12 A HN 1.726 nan 8.150 nan 0.000 0.458 13 S N -0.967 114.684 115.700 -0.082 0.000 2.575 13 S HA 0.374 4.843 4.470 -0.000 0.000 0.215 13 S C 1.041 175.625 174.600 -0.025 0.000 0.966 13 S CA 0.143 58.305 58.200 -0.063 0.000 0.911 13 S CB -0.341 62.821 63.200 -0.065 0.000 0.780 13 S HN 0.595 nan 8.310 nan 0.000 0.514 14 G N 1.195 109.987 108.800 -0.013 0.000 2.621 14 G HA2 0.390 4.350 3.960 -0.000 0.000 0.271 14 G HA3 0.390 4.350 3.960 -0.000 0.000 0.271 14 G C 0.558 175.462 174.900 0.007 0.000 1.236 14 G CA -0.879 44.221 45.100 0.000 0.000 0.958 14 G HN 0.300 nan 8.290 nan 0.000 0.512 15 R N -1.228 119.278 120.500 0.011 0.000 2.073 15 R HA -0.053 4.286 4.340 -0.000 0.000 0.234 15 R C 2.791 179.103 176.300 0.020 0.000 1.134 15 R CA 2.010 58.119 56.100 0.015 0.000 0.952 15 R CB -0.479 29.829 30.300 0.013 0.000 0.850 15 R HN 0.522 nan 8.270 nan 0.000 0.433 16 T N -0.493 114.073 114.554 0.019 0.000 2.937 16 T HA -0.008 4.342 4.350 -0.000 0.000 0.260 16 T C 1.908 176.624 174.700 0.026 0.000 1.051 16 T CA 1.082 63.196 62.100 0.022 0.000 1.141 16 T CB -0.302 68.578 68.868 0.019 0.000 0.879 16 T HN 0.486 nan 8.240 nan 0.000 0.459 17 G N 2.210 111.024 108.800 0.022 0.000 2.440 17 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.218 17 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.218 17 G C 1.551 176.484 174.900 0.055 0.000 1.154 17 G CA 1.040 46.156 45.100 0.027 0.000 0.767 17 G HN 0.674 nan 8.290 nan 0.000 0.552 18 Q N 0.103 119.932 119.800 0.048 0.000 2.170 18 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 18 Q C 2.443 178.516 176.000 0.121 0.000 0.976 18 Q CA 1.328 57.183 55.803 0.087 0.000 0.858 18 Q CB -0.488 28.278 28.738 0.048 0.000 0.907 18 Q HN 0.550 nan 8.270 nan 0.000 0.433 19 I N 0.896 121.509 120.570 0.072 0.000 2.252 19 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 19 I C 2.338 178.480 176.117 0.042 0.000 1.102 19 I CA 0.743 62.075 61.300 0.054 0.000 1.385 19 I CB -0.407 37.616 38.000 0.037 0.000 1.064 19 I HN 0.038 nan 8.210 nan 0.000 0.414 20 V N 0.685 120.622 119.914 0.038 0.000 2.261 20 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 20 V C 2.423 178.521 176.094 0.008 0.000 1.047 20 V CA 2.157 64.456 62.300 -0.001 0.000 1.015 20 V CB -0.888 30.929 31.823 -0.011 0.000 0.642 20 V HN 0.393 nan 8.190 nan 0.000 0.446 21 Y N 1.384 121.655 120.300 -0.049 0.000 2.081 21 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 21 Y C 2.540 178.427 175.900 -0.022 0.000 1.163 21 Y CA 2.233 60.310 58.100 -0.038 0.000 1.135 21 Y CB -0.338 38.109 38.460 -0.022 0.000 0.970 21 Y HN 0.167 nan 8.280 nan 0.000 0.498 22 K N 0.011 120.404 120.400 -0.011 0.000 2.103 22 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 22 K C 2.082 178.622 176.600 -0.100 0.000 1.048 22 K CA 2.073 58.319 56.287 -0.068 0.000 0.930 22 K CB -0.159 32.360 32.500 0.032 0.000 0.716 22 K HN 0.323 nan 8.250 nan 0.000 0.444 23 K N 0.422 120.781 120.400 -0.070 0.000 2.167 23 K HA 0.027 4.346 4.320 -0.000 0.000 0.203 23 K C 1.996 178.561 176.600 -0.057 0.000 1.052 23 K CA 0.608 56.868 56.287 -0.046 0.000 0.956 23 K CB 0.081 32.561 32.500 -0.034 0.000 0.735 23 K HN 0.044 nan 8.250 nan 0.000 0.451 24 L N 1.152 122.284 121.223 -0.152 0.000 2.093 24 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 24 L C 2.184 179.025 176.870 -0.048 0.000 1.085 24 L CA 1.091 55.837 54.840 -0.157 0.000 0.755 24 L CB -0.298 41.613 42.059 -0.247 0.000 0.904 24 L HN 0.083 nan 8.230 nan 0.000 0.435 25 K N 0.311 120.592 120.400 -0.199 0.000 2.097 25 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 25 K C 1.877 178.440 176.600 -0.061 0.000 1.050 25 K CA 1.279 57.458 56.287 -0.180 0.000 0.938 25 K CB -0.211 32.096 32.500 -0.322 0.000 0.718 25 K HN 0.430 nan 8.250 nan 0.000 0.442 26 E N -0.018 120.161 120.200 -0.035 0.000 2.204 26 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 26 E C 1.201 177.823 176.600 0.036 0.000 0.989 26 E CA 0.750 57.151 56.400 0.003 0.000 0.824 26 E CB 0.012 29.717 29.700 0.009 0.000 0.756 26 E HN 0.291 nan 8.360 nan 0.000 0.477 27 G N 0.845 109.707 108.800 0.104 0.000 4.084 27 G HA2 0.025 3.985 3.960 -0.000 0.000 0.293 27 G HA3 0.025 3.985 3.960 -0.000 0.000 0.293 27 G C 0.930 175.859 174.900 0.047 0.000 1.303 27 G CA -0.036 45.126 45.100 0.103 0.000 1.289 27 G HN 0.167 nan 8.290 nan 0.000 0.609 28 S N 0.549 116.260 115.700 0.019 0.000 2.469 28 S HA -0.167 4.303 4.470 -0.000 0.000 0.238 28 S C 1.768 176.334 174.600 -0.057 0.000 0.998 28 S CA 1.283 59.481 58.200 -0.003 0.000 0.957 28 S CB -0.062 63.133 63.200 -0.008 0.000 0.764 28 S HN 0.531 nan 8.310 nan 0.000 0.514 29 D N 1.271 121.615 120.400 -0.095 0.000 2.312 29 D HA -0.051 4.588 4.640 -0.000 0.000 0.211 29 D C 1.456 177.626 176.300 -0.216 0.000 0.964 29 D CA 0.762 54.688 54.000 -0.124 0.000 0.877 29 D CB -0.123 40.615 40.800 -0.104 0.000 0.924 29 D HN 0.489 nan 8.370 nan 0.000 0.515 30 K N -1.408 118.761 120.400 -0.385 0.000 2.424 30 K HA 0.206 4.526 4.320 -0.000 0.000 0.198 30 K C -0.186 175.996 176.600 -0.696 0.000 1.190 30 K CA 0.175 56.041 56.287 -0.701 0.000 0.935 30 K CB 0.844 32.589 32.500 -1.259 0.000 1.087 30 K HN 0.006 nan 8.250 nan 0.000 0.524 31 F N -0.053 119.874 119.950 -0.038 0.000 2.603 31 F HA 0.428 4.955 4.527 -0.000 0.000 0.317 31 F C -0.475 175.304 175.800 -0.036 0.000 1.066 31 F CA -1.442 56.536 58.000 -0.036 0.000 0.941 31 F CB 1.261 40.236 39.000 -0.042 0.000 1.291 31 F HN -0.462 nan 8.300 nan 0.000 0.472 32 V N 2.097 122.119 119.914 0.180 0.000 2.334 32 V HA 0.663 4.783 4.120 -0.000 0.000 0.281 32 V C 0.132 176.274 176.094 0.081 0.000 1.016 32 V CA -1.054 61.305 62.300 0.098 0.000 0.832 32 V CB 0.846 32.706 31.823 0.062 0.000 0.999 32 V HN 0.953 nan 8.190 nan 0.000 0.439 33 A N 5.209 128.056 122.820 0.045 0.000 2.462 33 A HA 0.537 4.857 4.320 -0.000 0.000 0.243 33 A C 0.104 177.739 177.584 0.085 0.000 1.076 33 A CA 0.169 52.209 52.037 0.004 0.000 0.773 33 A CB 0.289 19.204 19.000 -0.143 0.000 1.010 33 A HN 0.776 nan 8.150 nan 0.000 0.493 34 K N 1.126 121.594 120.400 0.113 0.000 2.501 34 K HA 0.557 4.877 4.320 -0.000 0.000 0.252 34 K C -0.486 176.218 176.600 0.173 0.000 0.934 34 K CA -0.313 56.073 56.287 0.166 0.000 0.797 34 K CB 2.186 34.715 32.500 0.048 0.000 1.270 34 K HN 0.941 nan 8.250 nan 0.000 0.431 35 G N 2.379 111.305 108.800 0.211 0.000 2.542 35 G HA2 0.568 4.528 3.960 -0.000 0.000 0.311 35 G HA3 0.568 4.528 3.960 -0.000 0.000 0.311 35 G C -1.928 173.009 174.900 0.061 0.000 1.298 35 G CA -0.597 44.548 45.100 0.075 0.000 0.973 35 G HN 0.430 nan 8.290 nan 0.000 0.487 36 L N 2.911 124.132 121.223 -0.003 0.000 2.313 36 L HA 0.784 5.124 4.340 -0.000 0.000 0.283 36 L C -0.029 176.839 176.870 -0.003 0.000 1.013 36 L CA -0.748 54.107 54.840 0.024 0.000 0.816 36 L CB 1.824 43.890 42.059 0.012 0.000 1.236 36 L HN 0.588 nan 8.230 nan 0.000 0.419 37 V N 2.523 122.438 119.914 0.001 0.000 2.960 37 V HA 0.634 4.754 4.120 -0.000 0.000 0.315 37 V C 0.909 177.007 176.094 0.007 0.000 1.087 37 V CA -0.736 61.553 62.300 -0.018 0.000 0.982 37 V CB 1.805 33.594 31.823 -0.055 0.000 1.039 37 V HN 0.893 nan 8.190 nan 0.000 0.437 38 R N 0.812 121.314 120.500 0.003 0.000 2.093 38 R HA 0.131 4.471 4.340 -0.000 0.000 0.224 38 R C 0.934 177.237 176.300 0.005 0.000 1.101 38 R CA 1.353 57.459 56.100 0.010 0.000 0.979 38 R CB 0.143 30.448 30.300 0.010 0.000 0.877 38 R HN 1.012 nan 8.270 nan 0.000 0.441 39 S N -2.620 113.077 115.700 -0.006 0.000 2.634 39 S HA 0.517 4.987 4.470 -0.000 0.000 0.296 39 S C 0.622 175.210 174.600 -0.019 0.000 1.104 39 S CA -0.422 57.772 58.200 -0.009 0.000 0.920 39 S CB 1.885 65.080 63.200 -0.009 0.000 1.111 39 S HN 0.116 nan 8.310 nan 0.000 0.493 40 A N 0.509 123.317 122.820 -0.019 0.000 1.978 40 A HA -0.131 4.188 4.320 -0.000 0.000 0.220 40 A C 2.167 179.732 177.584 -0.032 0.000 1.170 40 A CA 1.928 53.948 52.037 -0.028 0.000 0.636 40 A CB -1.138 17.848 19.000 -0.023 0.000 0.810 40 A HN 0.938 nan 8.150 nan 0.000 0.448 41 Q N -0.632 119.153 119.800 -0.025 0.000 2.119 41 Q HA -0.073 4.266 4.340 -0.000 0.000 0.201 41 Q C 2.038 178.018 176.000 -0.033 0.000 0.972 41 Q CA 1.518 57.306 55.803 -0.025 0.000 0.847 41 Q CB -0.541 28.187 28.738 -0.017 0.000 0.903 41 Q HN 0.557 nan 8.270 nan 0.000 0.433 42 G N 1.251 110.030 108.800 -0.035 0.000 2.440 42 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 42 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 42 G C 1.379 176.234 174.900 -0.076 0.000 1.154 42 G CA 1.068 46.138 45.100 -0.049 0.000 0.767 42 G HN 0.389 nan 8.290 nan 0.000 0.552 43 K N 0.129 120.483 120.400 -0.075 0.000 2.032 43 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 43 K C 2.370 178.916 176.600 -0.090 0.000 1.048 43 K CA 1.727 57.953 56.287 -0.101 0.000 0.927 43 K CB -0.158 32.289 32.500 -0.088 0.000 0.712 43 K HN 0.233 nan 8.250 nan 0.000 0.441 44 E N 0.846 121.010 120.200 -0.060 0.000 2.152 44 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 44 E C 1.691 178.270 176.600 -0.036 0.000 0.983 44 E CA 1.043 57.417 56.400 -0.043 0.000 0.818 44 E CB 0.045 29.726 29.700 -0.031 0.000 0.758 44 E HN 0.238 nan 8.360 nan 0.000 0.467 45 K N 0.552 120.928 120.400 -0.040 0.000 2.103 45 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 45 K C 1.738 178.320 176.600 -0.029 0.000 1.048 45 K CA 1.596 57.865 56.287 -0.030 0.000 0.930 45 K CB -0.245 32.237 32.500 -0.031 0.000 0.716 45 K HN 0.400 nan 8.250 nan 0.000 0.444 46 I N -4.173 116.358 120.570 -0.064 0.000 3.875 46 I HA 0.338 4.508 4.170 -0.000 0.000 0.329 46 I C 0.719 176.837 176.117 0.001 0.000 1.295 46 I CA 0.384 61.645 61.300 -0.066 0.000 1.129 46 I CB 0.835 38.698 38.000 -0.228 0.000 1.008 46 I HN 0.215 nan 8.210 nan 0.000 0.413 47 G N 0.744 109.543 108.800 -0.002 0.000 2.205 47 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.180 47 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.180 47 G C 1.028 175.934 174.900 0.010 0.000 1.004 47 G CA -0.387 44.732 45.100 0.032 0.000 0.670 47 G HN 1.192 nan 8.290 nan 0.000 0.496 48 G N -0.077 108.707 108.800 -0.028 0.000 2.233 48 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.270 48 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.270 48 G C 0.252 175.132 174.900 -0.033 0.000 1.011 48 G CA 1.398 46.473 45.100 -0.041 0.000 0.762 48 G HN 0.920 nan 8.290 nan 0.000 0.511 49 E N -0.786 119.413 120.200 -0.002 0.000 2.371 49 E HA 0.538 4.888 4.350 -0.000 0.000 0.257 49 E C 1.577 178.152 176.600 -0.042 0.000 1.134 49 E CA -0.121 56.286 56.400 0.011 0.000 0.919 49 E CB 0.609 30.361 29.700 0.086 0.000 1.025 49 E HN 0.358 nan 8.360 nan 0.000 0.438 50 A N 1.800 124.589 122.820 -0.052 0.000 2.209 50 A HA -0.134 4.186 4.320 -0.000 0.000 0.212 50 A C 1.134 178.627 177.584 -0.151 0.000 1.158 50 A CA 1.197 53.157 52.037 -0.129 0.000 0.742 50 A CB -0.389 18.560 19.000 -0.085 0.000 0.790 50 A HN 0.603 nan 8.150 nan 0.000 0.472 51 D N -0.732 119.667 120.400 -0.002 0.000 2.328 51 D HA 0.109 4.749 4.640 -0.000 0.000 0.226 51 D C 0.061 176.454 176.300 0.155 0.000 1.066 51 D CA 0.041 54.117 54.000 0.126 0.000 0.861 51 D CB -0.460 40.455 40.800 0.190 0.000 0.912 51 D HN 0.117 nan 8.370 nan 0.000 0.521 52 V N 0.965 120.846 119.914 -0.056 0.000 2.407 52 V HA 0.364 4.483 4.120 -0.000 0.000 0.278 52 V C -0.504 175.442 176.094 -0.246 0.000 1.037 52 V CA -0.669 61.582 62.300 -0.081 0.000 0.900 52 V CB 0.586 32.308 31.823 -0.169 0.000 0.983 52 V HN -0.090 nan 8.190 nan 0.000 0.459 53 F N 4.180 124.102 119.950 -0.047 0.000 2.508 53 F HA 0.634 5.161 4.527 -0.000 0.000 0.325 53 F C 0.155 175.937 175.800 -0.031 0.000 1.090 53 F CA -0.785 57.198 58.000 -0.028 0.000 0.945 53 F CB 1.654 40.644 39.000 -0.017 0.000 1.156 53 F HN 0.255 nan 8.300 nan 0.000 0.463 54 I N 2.213 122.858 120.570 0.126 0.000 2.353 54 I HA 0.733 4.903 4.170 -0.000 0.000 0.293 54 I C 0.336 176.511 176.117 0.096 0.000 0.992 54 I CA -0.116 61.226 61.300 0.069 0.000 1.268 54 I CB 1.151 39.164 38.000 0.021 0.000 1.387 54 I HN 0.712 nan 8.210 nan 0.000 0.478 55 G N 4.154 112.999 108.800 0.075 0.000 2.547 55 G HA2 0.275 4.235 3.960 -0.000 0.000 0.291 55 G HA3 0.275 4.235 3.960 -0.000 0.000 0.291 55 G C -2.303 172.627 174.900 0.051 0.000 1.471 55 G CA -0.448 44.695 45.100 0.073 0.000 0.798 55 G HN 0.429 nan 8.290 nan 0.000 0.504 56 D N 0.700 121.121 120.400 0.035 0.000 2.481 56 D HA 0.255 4.895 4.640 -0.000 0.000 0.246 56 D C 1.878 178.180 176.300 0.003 0.000 1.109 56 D CA -0.651 53.358 54.000 0.016 0.000 0.845 56 D CB 1.641 42.443 40.800 0.003 0.000 1.160 56 D HN 0.435 nan 8.370 nan 0.000 0.534 57 I N 1.249 121.822 120.570 0.004 0.000 2.567 57 I HA -0.167 4.003 4.170 -0.000 0.000 0.257 57 I C 1.675 177.747 176.117 -0.075 0.000 1.184 57 I CA 1.284 62.571 61.300 -0.022 0.000 1.451 57 I CB -0.476 37.522 38.000 -0.003 0.000 1.089 57 I HN 0.256 nan 8.210 nan 0.000 0.441 58 T N -2.139 112.377 114.554 -0.064 0.000 3.023 58 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 58 T C 0.820 175.470 174.700 -0.083 0.000 1.093 58 T CA 0.549 62.597 62.100 -0.087 0.000 1.129 58 T CB -0.425 68.402 68.868 -0.068 0.000 0.899 58 T HN 0.383 nan 8.240 nan 0.000 0.491 59 D N 0.923 121.287 120.400 -0.060 0.000 2.485 59 D HA 0.632 5.272 4.640 -0.000 0.000 0.229 59 D C 1.169 177.432 176.300 -0.062 0.000 1.101 59 D CA -0.189 53.779 54.000 -0.054 0.000 0.906 59 D CB 0.993 41.775 40.800 -0.029 0.000 1.019 59 D HN 0.202 nan 8.370 nan 0.000 0.516 60 A N 3.687 126.454 122.820 -0.089 0.000 1.908 60 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 60 A C 1.787 179.319 177.584 -0.087 0.000 1.181 60 A CA 1.391 53.359 52.037 -0.114 0.000 0.627 60 A CB -0.190 18.728 19.000 -0.136 0.000 0.818 60 A HN 0.493 nan 8.150 nan 0.000 0.445 61 D N -0.122 120.242 120.400 -0.060 0.000 2.123 61 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 61 D C 2.436 178.728 176.300 -0.013 0.000 0.992 61 D CA 1.862 55.840 54.000 -0.036 0.000 0.833 61 D CB -0.345 40.438 40.800 -0.027 0.000 0.954 61 D HN 0.570 nan 8.370 nan 0.000 0.455 62 S N 0.350 116.047 115.700 -0.005 0.000 2.465 62 S HA -0.155 4.315 4.470 -0.000 0.000 0.241 62 S C 1.996 176.626 174.600 0.051 0.000 1.000 62 S CA 0.881 59.095 58.200 0.023 0.000 0.964 62 S CB -0.737 62.475 63.200 0.019 0.000 0.763 62 S HN 0.565 nan 8.310 nan 0.000 0.512 63 I N -2.247 118.349 120.570 0.042 0.000 3.860 63 I HA 0.264 4.434 4.170 -0.000 0.000 0.319 63 I C 1.583 177.799 176.117 0.165 0.000 1.279 63 I CA -0.036 61.339 61.300 0.125 0.000 1.220 63 I CB -0.322 37.765 38.000 0.144 0.000 1.027 63 I HN -0.008 nan 8.210 nan 0.000 0.428 64 N N 2.730 121.464 118.700 0.058 0.000 2.120 64 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 64 N C -0.640 174.887 175.510 0.029 0.000 1.024 64 N CA 1.620 54.698 53.050 0.047 0.000 0.852 64 N CB -1.495 36.994 38.487 0.004 0.000 1.003 64 N HN 0.371 nan 8.380 nan 0.000 0.424 65 P HA -0.047 nan 4.420 nan 0.000 0.215 65 P C 1.146 178.159 177.300 -0.477 0.000 1.153 65 P CA 1.458 64.485 63.100 -0.122 0.000 0.853 65 P CB -0.065 31.662 31.700 0.045 0.000 0.788 66 A N -1.610 120.949 122.820 -0.436 0.000 1.933 66 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 66 A C 1.847 179.123 177.584 -0.512 0.000 1.175 66 A CA 1.386 53.015 52.037 -0.679 0.000 0.628 66 A CB -1.704 17.120 19.000 -0.294 0.000 0.814 66 A HN 0.118 nan 8.150 nan 0.000 0.444 67 F N -0.197 119.609 119.950 -0.240 0.000 2.615 67 F HA 0.104 4.631 4.527 -0.000 0.000 0.297 67 F C 1.393 177.116 175.800 -0.129 0.000 1.124 67 F CA 0.414 58.327 58.000 -0.145 0.000 1.451 67 F CB 0.008 38.953 39.000 -0.093 0.000 1.103 67 F HN 0.238 nan 8.300 nan 0.000 0.569 68 Q N 0.479 120.264 119.800 -0.024 0.000 2.274 68 Q HA 0.214 4.554 4.340 -0.000 0.000 0.280 68 Q C 1.152 177.122 176.000 -0.049 0.000 1.047 68 Q CA 0.780 56.565 55.803 -0.030 0.000 0.907 68 Q CB 0.440 29.153 28.738 -0.042 0.000 1.171 68 Q HN 0.550 nan 8.270 nan 0.000 0.381 69 G N 3.970 112.764 108.800 -0.010 0.000 2.179 69 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 69 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 69 G C 0.186 175.080 174.900 -0.010 0.000 1.010 69 G CA 0.543 45.640 45.100 -0.005 0.000 0.736 69 G HN 0.777 nan 8.290 nan 0.000 0.513 70 I N -3.326 117.234 120.570 -0.016 0.000 2.581 70 I HA 0.579 4.749 4.170 -0.000 0.000 0.288 70 I C 0.639 176.762 176.117 0.010 0.000 1.047 70 I CA -0.693 60.590 61.300 -0.028 0.000 1.374 70 I CB 0.864 38.811 38.000 -0.088 0.000 1.423 70 I HN -0.136 nan 8.210 nan 0.000 0.549 71 D N 3.664 124.073 120.400 0.015 0.000 2.394 71 D HA 0.266 4.906 4.640 -0.000 0.000 0.226 71 D C 0.564 176.895 176.300 0.052 0.000 0.990 71 D CA 0.645 54.668 54.000 0.039 0.000 0.902 71 D CB 0.739 41.567 40.800 0.046 0.000 1.038 71 D HN 0.722 nan 8.370 nan 0.000 0.499 72 A N 0.347 123.184 122.820 0.028 0.000 2.469 72 A HA 0.666 4.986 4.320 -0.000 0.000 0.299 72 A C -1.714 175.842 177.584 -0.047 0.000 1.098 72 A CA -0.525 51.517 52.037 0.008 0.000 0.737 72 A CB 1.911 20.913 19.000 0.004 0.000 1.312 72 A HN 0.070 nan 8.150 nan 0.000 0.414 73 L N 1.159 122.345 121.223 -0.063 0.000 2.438 73 L HA 0.705 5.045 4.340 -0.000 0.000 0.270 73 L C -1.515 175.303 176.870 -0.087 0.000 0.972 73 L CA -0.326 54.474 54.840 -0.067 0.000 0.831 73 L CB 2.099 44.176 42.059 0.031 0.000 1.273 73 L HN 0.419 nan 8.230 nan 0.000 0.405 74 V N 6.595 126.455 119.914 -0.089 0.000 2.334 74 V HA 0.423 4.543 4.120 -0.000 0.000 0.281 74 V C 0.275 176.356 176.094 -0.023 0.000 1.016 74 V CA -0.407 61.851 62.300 -0.070 0.000 0.832 74 V CB 1.202 32.972 31.823 -0.088 0.000 0.999 74 V HN 0.608 nan 8.190 nan 0.000 0.439 75 I N 6.137 126.715 120.570 0.012 0.000 2.347 75 I HA 0.231 4.401 4.170 -0.000 0.000 0.294 75 I C 0.448 176.582 176.117 0.028 0.000 1.090 75 I CA 0.217 61.543 61.300 0.043 0.000 1.314 75 I CB 0.659 38.705 38.000 0.076 0.000 1.423 75 I HN 0.531 nan 8.210 nan 0.000 0.503 76 L N 6.194 127.432 121.223 0.024 0.000 3.202 76 L HA 0.145 4.485 4.340 -0.000 0.000 0.278 76 L C 0.770 177.656 176.870 0.026 0.000 1.268 76 L CA -0.112 54.740 54.840 0.020 0.000 1.034 76 L CB 0.459 42.525 42.059 0.011 0.000 1.407 76 L HN 0.652 nan 8.230 nan 0.000 0.581 77 T N -3.010 111.566 114.554 0.037 0.000 2.904 77 T HA 0.496 4.846 4.350 -0.000 0.000 0.290 77 T C 0.082 174.807 174.700 0.042 0.000 1.018 77 T CA -0.458 61.665 62.100 0.038 0.000 1.075 77 T CB 2.152 71.046 68.868 0.043 0.000 0.986 77 T HN 0.065 nan 8.240 nan 0.000 0.523 78 S N -0.135 115.591 115.700 0.043 0.000 2.535 78 S HA 0.600 5.070 4.470 -0.000 0.000 0.272 78 S C -0.495 174.147 174.600 0.070 0.000 1.149 78 S CA -0.497 57.737 58.200 0.056 0.000 0.888 78 S CB 0.983 64.215 63.200 0.052 0.000 1.110 78 S HN 1.270 nan 8.310 nan 0.000 0.463 79 A N 2.555 125.427 122.820 0.087 0.000 2.445 79 A HA 0.618 4.938 4.320 -0.000 0.000 0.242 79 A C -0.454 177.283 177.584 0.256 0.000 1.075 79 A CA -0.126 52.005 52.037 0.156 0.000 0.777 79 A CB 0.248 19.284 19.000 0.061 0.000 1.013 79 A HN 0.927 nan 8.150 nan 0.000 0.493 80 V N 4.682 124.756 119.914 0.267 0.000 2.482 80 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 80 V C -2.403 173.576 176.094 -0.191 0.000 1.026 80 V CA -1.254 61.096 62.300 0.084 0.000 0.856 80 V CB 1.865 33.704 31.823 0.026 0.000 1.001 80 V HN 0.866 nan 8.190 nan 0.000 0.424 81 P HA 0.406 nan 4.420 nan 0.000 0.281 81 P C -0.851 176.280 177.300 -0.281 0.000 1.252 81 P CA -0.452 62.083 63.100 -0.941 0.000 0.778 81 P CB 0.751 31.934 31.700 -0.861 0.000 0.895 82 K N 2.456 122.727 120.400 -0.214 0.000 2.138 82 K HA 0.420 4.739 4.320 -0.000 0.000 0.263 82 K C 0.333 176.906 176.600 -0.046 0.000 0.965 82 K CA -0.928 55.335 56.287 -0.040 0.000 0.868 82 K CB 1.320 33.769 32.500 -0.084 0.000 1.083 82 K HN 0.473 nan 8.250 nan 0.000 0.443 83 M N 3.166 122.661 119.600 -0.175 0.000 2.260 83 M HA -0.034 4.446 4.480 -0.000 0.000 0.348 83 M C 0.396 176.498 176.300 -0.330 0.000 1.342 83 M CA 0.670 55.610 55.300 -0.599 0.000 1.040 83 M CB 0.393 32.683 32.600 -0.517 0.000 1.810 83 M HN 0.469 nan 8.290 nan 0.000 0.453 96 E N 1.920 122.021 120.200 -0.165 0.000 2.301 96 E HA 0.548 4.898 4.350 -0.000 0.000 0.275 96 E C -0.945 175.473 176.600 -0.304 0.000 1.030 96 E CA -0.425 55.919 56.400 -0.093 0.000 0.852 96 E CB 0.728 30.410 29.700 -0.030 0.000 1.060 96 E HN 0.185 nan 8.360 nan 0.000 0.401 97 F N 3.634 123.564 119.950 -0.035 0.000 2.507 97 F HA 0.497 5.024 4.527 -0.000 0.000 0.327 97 F C 0.278 176.013 175.800 -0.109 0.000 1.068 97 F CA -0.732 57.205 58.000 -0.105 0.000 0.965 97 F CB 1.210 40.120 39.000 -0.150 0.000 1.192 97 F HN 0.363 nan 8.300 nan 0.000 0.476 98 I N -1.475 119.069 120.570 -0.043 0.000 3.074 98 I HA 0.685 4.855 4.170 -0.000 0.000 0.310 98 I C -1.832 174.041 176.117 -0.407 0.000 1.153 98 I CA -1.006 60.246 61.300 -0.080 0.000 0.993 98 I CB 2.637 40.640 38.000 0.004 0.000 1.237 98 I HN 0.292 nan 8.210 nan 0.000 0.443 99 F N 0.890 120.620 119.950 -0.367 0.000 2.508 99 F HA 0.521 5.048 4.527 -0.000 0.000 0.325 99 F C 0.414 176.034 175.800 -0.300 0.000 1.090 99 F CA -0.645 57.048 58.000 -0.511 0.000 0.945 99 F CB 1.597 39.922 39.000 -1.125 0.000 1.156 99 F HN 0.483 nan 8.300 nan 0.000 0.463 100 E N 1.766 121.981 120.200 0.024 0.000 2.437 100 E HA -0.002 4.348 4.350 -0.000 0.000 0.263 100 E C -0.630 176.085 176.600 0.192 0.000 1.030 100 E CA 0.053 56.507 56.400 0.090 0.000 0.934 100 E CB 0.243 29.977 29.700 0.057 0.000 0.943 100 E HN 0.334 nan 8.360 nan 0.000 0.444 101 D N 1.772 122.300 120.400 0.213 0.000 2.472 101 D HA 0.145 4.785 4.640 -0.000 0.000 0.237 101 D C 1.114 177.519 176.300 0.174 0.000 1.141 101 D CA 1.518 55.660 54.000 0.237 0.000 0.875 101 D CB 0.595 41.472 40.800 0.128 0.000 1.192 101 D HN 0.652 nan 8.370 nan 0.000 0.450 102 G N 2.181 111.083 108.800 0.169 0.000 2.196 102 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.268 102 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.268 102 G C 0.754 175.715 174.900 0.101 0.000 0.975 102 G CA 0.126 45.280 45.100 0.091 0.000 0.648 102 G HN 0.490 nan 8.290 nan 0.000 0.538 103 Q N -0.376 119.525 119.800 0.169 0.000 2.201 103 Q HA 0.328 4.668 4.340 -0.000 0.000 0.236 103 Q C -0.226 175.791 176.000 0.029 0.000 0.857 103 Q CA -0.296 55.563 55.803 0.093 0.000 1.025 103 Q CB 0.194 28.987 28.738 0.093 0.000 1.124 103 Q HN 0.597 nan 8.270 nan 0.000 0.473 104 Y N 0.323 120.542 120.300 -0.134 0.000 2.301 104 Y HA 0.111 4.661 4.550 -0.000 0.000 0.328 104 Y C -1.152 174.476 175.900 -0.454 0.000 1.242 104 Y CA -1.887 55.976 58.100 -0.396 0.000 1.323 104 Y CB 0.284 38.558 38.460 -0.310 0.000 1.266 104 Y HN 0.075 nan 8.280 nan 0.000 0.527 105 P HA -0.258 nan 4.420 nan 0.000 0.216 105 P C 1.326 178.474 177.300 -0.253 0.000 1.154 105 P CA 2.048 64.993 63.100 -0.257 0.000 0.865 105 P CB 0.244 31.870 31.700 -0.123 0.000 0.789 106 E N -0.558 119.275 120.200 -0.612 0.000 2.130 106 E HA -0.283 4.066 4.350 -0.000 0.000 0.196 106 E C 1.868 178.188 176.600 -0.466 0.000 0.998 106 E CA 1.401 57.178 56.400 -1.039 0.000 0.806 106 E CB -0.143 28.767 29.700 -1.318 0.000 0.738 106 E HN 0.244 nan 8.360 nan 0.000 0.459 107 Q N -0.771 118.845 119.800 -0.307 0.000 2.163 107 Q HA -0.032 4.308 4.340 -0.000 0.000 0.198 107 Q C 2.046 177.941 176.000 -0.176 0.000 0.954 107 Q CA 1.186 56.856 55.803 -0.223 0.000 0.851 107 Q CB 0.431 29.087 28.738 -0.136 0.000 0.928 107 Q HN 0.164 nan 8.270 nan 0.000 0.459 108 V N 0.246 120.087 119.914 -0.123 0.000 2.575 108 V HA -0.080 4.040 4.120 -0.000 0.000 0.242 108 V C 1.165 177.242 176.094 -0.029 0.000 1.045 108 V CA 1.421 63.680 62.300 -0.068 0.000 1.065 108 V CB -0.107 31.696 31.823 -0.034 0.000 0.717 108 V HN 0.271 nan 8.190 nan 0.000 0.467 109 D N -1.390 119.019 120.400 0.014 0.000 2.277 109 D HA -0.077 4.563 4.640 -0.000 0.000 0.209 109 D C 1.655 178.092 176.300 0.229 0.000 0.970 109 D CA 0.720 54.787 54.000 0.112 0.000 0.874 109 D CB 0.313 41.197 40.800 0.141 0.000 0.982 109 D HN 0.607 nan 8.370 nan 0.000 0.504 110 W N 1.206 122.499 121.300 -0.011 0.000 2.651 110 W HA -0.066 4.593 4.660 -0.000 0.000 0.311 110 W C 1.665 178.121 176.519 -0.106 0.000 1.114 110 W CA 0.054 57.399 57.345 0.000 0.000 1.490 110 W CB -0.137 29.365 29.460 0.070 0.000 1.182 110 W HN -0.287 nan 8.180 nan 0.000 0.495 111 I N 2.155 122.312 120.570 -0.687 0.000 2.179 111 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 111 I C 2.840 178.664 176.117 -0.489 0.000 1.088 111 I CA 1.886 62.678 61.300 -0.847 0.000 1.357 111 I CB -2.220 35.421 38.000 -0.597 0.000 1.051 111 I HN 0.209 nan 8.210 nan 0.000 0.409 112 G N 0.458 109.088 108.800 -0.283 0.000 2.503 112 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.221 112 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.221 112 G C 1.597 176.408 174.900 -0.148 0.000 1.131 112 G CA 0.636 45.633 45.100 -0.172 0.000 0.756 112 G HN 0.483 nan 8.290 nan 0.000 0.572 113 Q N -0.448 119.278 119.800 -0.124 0.000 2.163 113 Q HA 0.089 4.429 4.340 -0.000 0.000 0.198 113 Q C 2.475 178.410 176.000 -0.108 0.000 0.954 113 Q CA 0.774 56.552 55.803 -0.041 0.000 0.851 113 Q CB -0.096 28.693 28.738 0.085 0.000 0.928 113 Q HN 0.474 nan 8.270 nan 0.000 0.459 114 K N 1.022 121.214 120.400 -0.347 0.000 2.074 114 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 114 K C 1.548 177.953 176.600 -0.325 0.000 1.048 114 K CA 1.430 57.408 56.287 -0.514 0.000 0.926 114 K CB 0.091 31.867 32.500 -1.208 0.000 0.713 114 K HN 0.118 nan 8.250 nan 0.000 0.444 115 N N 1.018 119.510 118.700 -0.347 0.000 2.120 115 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 115 N C 1.759 177.050 175.510 -0.364 0.000 1.024 115 N CA 1.255 54.120 53.050 -0.308 0.000 0.852 115 N CB -0.195 38.122 38.487 -0.283 0.000 1.003 115 N HN 0.377 nan 8.380 nan 0.000 0.424 116 Q N 0.160 119.773 119.800 -0.311 0.000 2.124 116 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 116 Q C 2.028 177.881 176.000 -0.246 0.000 0.977 116 Q CA 0.888 56.450 55.803 -0.401 0.000 0.850 116 Q CB -0.033 28.738 28.738 0.055 0.000 0.901 116 Q HN 0.398 nan 8.270 nan 0.000 0.429 117 I N 0.816 121.356 120.570 -0.050 0.000 2.286 117 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 117 I C 1.536 177.668 176.117 0.026 0.000 1.104 117 I CA 0.872 62.217 61.300 0.075 0.000 1.397 117 I CB -0.152 37.980 38.000 0.221 0.000 1.072 117 I HN 0.088 nan 8.210 nan 0.000 0.417 118 D N 1.235 121.626 120.400 -0.014 0.000 2.123 118 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 118 D C 2.260 178.494 176.300 -0.110 0.000 0.992 118 D CA 1.681 55.660 54.000 -0.036 0.000 0.833 118 D CB -0.261 40.501 40.800 -0.064 0.000 0.954 118 D HN 0.350 nan 8.370 nan 0.000 0.455 119 A N 0.922 123.580 122.820 -0.271 0.000 1.898 119 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 119 A C 2.307 179.835 177.584 -0.093 0.000 1.181 119 A CA 2.149 53.995 52.037 -0.319 0.000 0.620 119 A CB -0.742 17.791 19.000 -0.779 0.000 0.819 119 A HN 0.232 nan 8.150 nan 0.000 0.442 120 A N -0.232 122.591 122.820 0.007 0.000 1.933 120 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 120 A C 2.103 179.759 177.584 0.121 0.000 1.175 120 A CA 1.814 54.005 52.037 0.257 0.000 0.628 120 A CB -0.375 18.823 19.000 0.331 0.000 0.814 120 A HN 0.553 nan 8.150 nan 0.000 0.444 121 K N -0.544 119.894 120.400 0.063 0.000 2.103 121 K HA 0.005 4.324 4.320 -0.000 0.000 0.204 121 K C 1.801 178.420 176.600 0.030 0.000 1.052 121 K CA 1.123 57.437 56.287 0.045 0.000 0.945 121 K CB -0.237 32.282 32.500 0.031 0.000 0.722 121 K HN 0.291 nan 8.250 nan 0.000 0.443 122 V N 1.458 121.381 119.914 0.014 0.000 2.407 122 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 122 V C 2.216 178.325 176.094 0.024 0.000 1.055 122 V CA 2.091 64.397 62.300 0.009 0.000 1.049 122 V CB -0.565 31.251 31.823 -0.011 0.000 0.662 122 V HN 0.344 nan 8.190 nan 0.000 0.455 123 A N -0.707 122.140 122.820 0.046 0.000 2.167 123 A HA 0.343 4.663 4.320 -0.000 0.000 0.214 123 A C 1.872 179.485 177.584 0.048 0.000 1.151 123 A CA 1.130 53.200 52.037 0.055 0.000 0.735 123 A CB -0.425 18.633 19.000 0.096 0.000 0.802 123 A HN 1.333 nan 8.150 nan 0.000 0.467 124 G N -1.272 107.558 108.800 0.049 0.000 2.164 124 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.212 124 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.212 124 G C 0.176 175.107 174.900 0.052 0.000 1.031 124 G CA 0.059 45.184 45.100 0.043 0.000 0.730 124 G HN 0.988 nan 8.290 nan 0.000 0.501 125 V N -0.493 119.463 119.914 0.070 0.000 2.872 125 V HA 0.375 4.495 4.120 -0.000 0.000 0.307 125 V C 1.511 177.654 176.094 0.081 0.000 1.072 125 V CA 1.370 63.718 62.300 0.080 0.000 1.148 125 V CB 1.114 33.001 31.823 0.107 0.000 0.954 125 V HN 0.432 nan 8.190 nan 0.000 0.490 126 K N 3.249 123.703 120.400 0.090 0.000 2.348 126 K HA 0.261 4.581 4.320 -0.000 0.000 0.194 126 K C 0.262 176.956 176.600 0.157 0.000 1.052 126 K CA 0.550 56.893 56.287 0.093 0.000 1.004 126 K CB 0.122 32.662 32.500 0.067 0.000 0.873 126 K HN 0.794 nan 8.250 nan 0.000 0.523 127 H N -0.493 118.601 119.070 0.041 0.000 3.083 127 H HA 0.354 4.910 4.556 -0.000 0.000 0.339 127 H C -1.385 173.979 175.328 0.060 0.000 1.020 127 H CA -0.639 55.434 56.048 0.042 0.000 1.360 127 H CB 0.956 30.728 29.762 0.017 0.000 1.811 127 H HN -0.122 nan 8.280 nan 0.000 0.493 128 I N 6.013 126.657 120.570 0.123 0.000 2.339 128 I HA 0.195 4.364 4.170 -0.000 0.000 0.290 128 I C -0.211 175.854 176.117 -0.087 0.000 0.994 128 I CA -0.864 60.443 61.300 0.012 0.000 1.191 128 I CB 1.657 39.733 38.000 0.127 0.000 1.343 128 I HN 0.215 nan 8.210 nan 0.000 0.458 129 V N 7.351 127.148 119.914 -0.195 0.000 2.439 129 V HA 0.386 4.506 4.120 -0.000 0.000 0.282 129 V C -0.075 176.010 176.094 -0.015 0.000 1.039 129 V CA -0.571 61.659 62.300 -0.116 0.000 0.913 129 V CB 2.034 33.753 31.823 -0.173 0.000 0.983 129 V HN 0.481 nan 8.190 nan 0.000 0.460 130 V N 6.056 125.985 119.914 0.026 0.000 2.735 130 V HA 0.635 4.755 4.120 -0.000 0.000 0.310 130 V C -0.637 175.455 176.094 -0.004 0.000 1.061 130 V CA -0.359 61.959 62.300 0.030 0.000 0.913 130 V CB 2.479 34.343 31.823 0.069 0.000 1.005 130 V HN 0.618 nan 8.190 nan 0.000 0.428 131 V N 6.537 126.448 119.914 -0.005 0.000 2.398 131 V HA 0.884 5.004 4.120 -0.000 0.000 0.286 131 V C 0.708 176.793 176.094 -0.014 0.000 1.026 131 V CA 0.646 62.930 62.300 -0.026 0.000 0.868 131 V CB 0.812 32.626 31.823 -0.015 0.000 0.982 131 V HN 1.100 nan 8.190 nan 0.000 0.443 132 G N 2.761 111.538 108.800 -0.039 0.000 3.259 132 G HA2 0.693 4.652 3.960 -0.000 0.000 0.178 132 G HA3 0.693 4.652 3.960 -0.000 0.000 0.178 132 G C -0.746 174.125 174.900 -0.048 0.000 1.129 132 G CA -0.093 44.990 45.100 -0.028 0.000 0.816 132 G HN 0.773 nan 8.290 nan 0.000 0.634 133 S N -1.016 114.648 115.700 -0.061 0.000 2.546 133 S HA 0.582 5.052 4.470 -0.000 0.000 0.274 133 S C -0.119 174.431 174.600 -0.084 0.000 1.121 133 S CA -0.558 57.600 58.200 -0.069 0.000 0.887 133 S CB 1.200 64.354 63.200 -0.077 0.000 1.094 133 S HN 0.507 nan 8.310 nan 0.000 0.474 134 M N 2.684 122.245 119.600 -0.066 0.000 2.245 134 M HA 0.303 4.783 4.480 -0.000 0.000 0.312 134 M C 1.618 177.870 176.300 -0.080 0.000 1.070 134 M CA 2.005 57.276 55.300 -0.049 0.000 1.162 134 M CB 0.026 32.621 32.600 -0.007 0.000 1.448 134 M HN 1.186 nan 8.290 nan 0.000 0.446 135 G N 0.244 109.025 108.800 -0.032 0.000 2.307 135 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.210 135 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.210 135 G C 0.902 175.795 174.900 -0.011 0.000 1.005 135 G CA 0.153 45.254 45.100 0.001 0.000 0.634 135 G HN 0.988 nan 8.290 nan 0.000 0.496 136 G N 0.881 109.641 108.800 -0.066 0.000 2.549 136 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.222 136 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.222 136 G C 1.888 176.772 174.900 -0.027 0.000 1.100 136 G CA 2.740 47.807 45.100 -0.056 0.000 0.739 136 G HN 1.641 nan 8.290 nan 0.000 0.577 137 T N -2.467 112.081 114.554 -0.010 0.000 2.995 137 T HA -0.005 4.345 4.350 -0.000 0.000 0.269 137 T C 1.064 175.773 174.700 0.015 0.000 1.091 137 T CA 0.735 62.837 62.100 0.003 0.000 1.128 137 T CB 0.035 68.907 68.868 0.007 0.000 0.891 137 T HN 0.156 nan 8.240 nan 0.000 0.492 138 N N 2.051 120.772 118.700 0.036 0.000 2.518 138 N HA 0.320 5.060 4.740 -0.000 0.000 0.254 138 N C -2.134 173.404 175.510 0.046 0.000 0.979 138 N CA -2.375 50.699 53.050 0.040 0.000 0.930 138 N CB 2.237 40.753 38.487 0.049 0.000 1.152 138 N HN 0.019 nan 8.380 nan 0.000 0.505 139 P HA -0.029 nan 4.420 nan 0.000 0.225 139 P C -0.049 177.263 177.300 0.020 0.000 1.148 139 P CA 0.911 64.007 63.100 -0.006 0.000 0.779 139 P CB 0.562 32.238 31.700 -0.040 0.000 0.780 140 D N -2.087 118.330 120.400 0.028 0.000 2.340 140 D HA -0.057 4.583 4.640 -0.000 0.000 0.220 140 D C 0.899 177.225 176.300 0.043 0.000 1.039 140 D CA 0.201 54.216 54.000 0.025 0.000 0.866 140 D CB -0.727 40.073 40.800 0.001 0.000 0.913 140 D HN 0.284 nan 8.370 nan 0.000 0.523 141 H N 2.088 121.151 119.070 -0.011 0.000 3.173 141 H HA -0.063 4.493 4.556 -0.000 0.000 0.311 141 H C -1.425 173.902 175.328 -0.001 0.000 0.972 141 H CA -0.603 55.440 56.048 -0.008 0.000 1.384 141 H CB 1.300 31.055 29.762 -0.011 0.000 1.349 141 H HN -0.120 nan 8.280 nan 0.000 0.582 142 P HA -0.173 nan 4.420 nan 0.000 0.216 142 P C 2.045 179.453 177.300 0.179 0.000 1.150 142 P CA 0.972 64.127 63.100 0.093 0.000 0.843 142 P CB 0.148 31.845 31.700 -0.006 0.000 0.787 143 L N -0.869 120.557 121.223 0.339 0.000 2.137 143 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 143 L C 2.040 178.974 176.870 0.106 0.000 1.085 143 L CA 1.426 56.343 54.840 0.130 0.000 0.760 143 L CB -0.763 41.276 42.059 -0.033 0.000 0.893 143 L HN 0.079 nan 8.230 nan 0.000 0.434 144 N N 0.004 118.778 118.700 0.124 0.000 2.309 144 N HA -0.144 4.596 4.740 -0.000 0.000 0.182 144 N C 1.597 177.187 175.510 0.134 0.000 1.018 144 N CA 1.080 54.194 53.050 0.106 0.000 0.876 144 N CB 0.017 38.548 38.487 0.074 0.000 0.972 144 N HN 0.427 nan 8.380 nan 0.000 0.434 145 K N 0.260 120.735 120.400 0.125 0.000 2.361 145 K HA 0.163 4.483 4.320 -0.000 0.000 0.196 145 K C 0.343 177.037 176.600 0.156 0.000 1.039 145 K CA -0.080 56.283 56.287 0.128 0.000 1.001 145 K CB 0.316 32.874 32.500 0.096 0.000 0.795 145 K HN 0.085 nan 8.250 nan 0.000 0.495 146 L N 1.745 123.051 121.223 0.139 0.000 2.615 146 L HA -0.044 4.296 4.340 -0.000 0.000 0.271 146 L C 1.082 178.132 176.870 0.299 0.000 1.183 146 L CA 0.457 55.375 54.840 0.129 0.000 0.933 146 L CB -0.217 41.816 42.059 -0.042 0.000 1.199 146 L HN 0.519 nan 8.230 nan 0.000 0.487 147 G N 3.483 112.461 108.800 0.297 0.000 2.187 147 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.261 147 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.261 147 G C 0.710 175.879 174.900 0.450 0.000 1.000 147 G CA 0.635 45.971 45.100 0.394 0.000 0.718 147 G HN 0.994 nan 8.290 nan 0.000 0.519 148 N N -1.547 117.345 118.700 0.321 0.000 2.708 148 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 148 N C 1.457 177.156 175.510 0.314 0.000 1.017 148 N CA 2.211 55.422 53.050 0.270 0.000 0.742 148 N CB -1.122 37.497 38.487 0.220 0.000 0.943 148 N HN 1.218 nan 8.380 nan 0.000 0.539 149 G N -0.192 108.809 108.800 0.335 0.000 2.662 149 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.212 149 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.212 149 G C 0.467 175.515 174.900 0.247 0.000 1.141 149 G CA 0.324 45.544 45.100 0.201 0.000 0.797 149 G HN 0.521 nan 8.290 nan 0.000 0.531 150 N N -0.313 118.520 118.700 0.221 0.000 2.738 150 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 150 N C 1.110 176.720 175.510 0.166 0.000 1.047 150 N CA 0.746 53.887 53.050 0.151 0.000 0.707 150 N CB -1.240 37.295 38.487 0.080 0.000 0.937 150 N HN 0.507 nan 8.380 nan 0.000 0.545 151 I N -0.139 120.520 120.570 0.148 0.000 2.264 151 I HA -0.232 3.937 4.170 -0.000 0.000 0.248 151 I C 1.992 178.162 176.117 0.088 0.000 1.111 151 I CA 1.293 62.674 61.300 0.134 0.000 1.382 151 I CB 0.131 38.206 38.000 0.125 0.000 1.060 151 I HN 0.307 nan 8.210 nan 0.000 0.418 152 L N -0.537 120.689 121.223 0.006 0.000 2.109 152 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 152 L C 2.474 179.309 176.870 -0.058 0.000 1.086 152 L CA 0.645 55.456 54.840 -0.048 0.000 0.760 152 L CB -0.545 41.441 42.059 -0.122 0.000 0.910 152 L HN 0.105 nan 8.230 nan 0.000 0.437 153 V N -1.069 118.770 119.914 -0.125 0.000 2.307 153 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 153 V C 2.084 177.992 176.094 -0.310 0.000 1.045 153 V CA 1.921 64.054 62.300 -0.279 0.000 1.024 153 V CB -0.597 30.951 31.823 -0.459 0.000 0.651 153 V HN 0.490 nan 8.190 nan 0.000 0.449 154 W N 0.244 121.523 121.300 -0.035 0.000 2.388 154 W HA -0.058 4.602 4.660 -0.000 0.000 0.294 154 W C 2.528 179.074 176.519 0.044 0.000 1.212 154 W CA 0.795 58.132 57.345 -0.013 0.000 1.271 154 W CB -0.217 29.270 29.460 0.046 0.000 1.126 154 W HN 0.091 nan 8.180 nan 0.000 0.535 155 K N 0.372 120.907 120.400 0.226 0.000 2.057 155 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 155 K C 2.062 178.740 176.600 0.131 0.000 1.049 155 K CA 1.377 57.763 56.287 0.165 0.000 0.931 155 K CB -0.325 32.230 32.500 0.092 0.000 0.714 155 K HN 0.078 nan 8.250 nan 0.000 0.440 156 R N 1.596 122.137 120.500 0.069 0.000 2.115 156 R HA -0.126 4.214 4.340 -0.000 0.000 0.230 156 R C 2.161 178.529 176.300 0.113 0.000 1.111 156 R CA 1.437 57.591 56.100 0.091 0.000 0.976 156 R CB 0.050 30.373 30.300 0.039 0.000 0.870 156 R HN 0.018 nan 8.270 nan 0.000 0.445 157 K N -0.089 120.300 120.400 -0.018 0.000 2.057 157 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 157 K C 1.892 178.467 176.600 -0.040 0.000 1.050 157 K CA 1.343 57.515 56.287 -0.192 0.000 0.935 157 K CB -0.123 32.083 32.500 -0.490 0.000 0.715 157 K HN 0.237 nan 8.250 nan 0.000 0.439 158 A N 1.386 124.355 122.820 0.248 0.000 1.877 158 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 158 A C 1.841 179.630 177.584 0.342 0.000 1.186 158 A CA 1.702 54.027 52.037 0.481 0.000 0.620 158 A CB -0.520 18.753 19.000 0.454 0.000 0.822 158 A HN 0.462 nan 8.150 nan 0.000 0.443 159 E N -1.010 119.344 120.200 0.256 0.000 2.097 159 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 159 E C 2.252 179.036 176.600 0.308 0.000 1.000 159 E CA 1.660 58.220 56.400 0.267 0.000 0.804 159 E CB -0.124 29.736 29.700 0.267 0.000 0.740 159 E HN 0.743 nan 8.360 nan 0.000 0.454 160 Q N -0.045 119.889 119.800 0.224 0.000 2.083 160 Q HA -0.201 4.139 4.340 -0.000 0.000 0.198 160 Q C 1.873 177.807 176.000 -0.109 0.000 0.969 160 Q CA 1.312 56.989 55.803 -0.209 0.000 0.838 160 Q CB -0.422 28.091 28.738 -0.374 0.000 0.900 160 Q HN 0.366 nan 8.270 nan 0.000 0.436 161 Y N 0.241 120.513 120.300 -0.047 0.000 2.102 161 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 161 Y C 1.856 177.760 175.900 0.006 0.000 1.178 161 Y CA 2.000 60.131 58.100 0.053 0.000 1.146 161 Y CB -0.466 38.181 38.460 0.312 0.000 0.968 161 Y HN 0.345 nan 8.280 nan 0.000 0.504 162 L N 0.370 121.612 121.223 0.030 0.000 2.056 162 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 162 L C 2.436 179.094 176.870 -0.354 0.000 1.078 162 L CA 2.064 56.842 54.840 -0.104 0.000 0.749 162 L CB -1.291 40.779 42.059 0.019 0.000 0.901 162 L HN 0.233 nan 8.230 nan 0.000 0.433 163 A N -0.713 121.794 122.820 -0.522 0.000 1.908 163 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 163 A C 1.873 179.247 177.584 -0.351 0.000 1.181 163 A CA 1.980 53.525 52.037 -0.820 0.000 0.627 163 A CB -0.816 17.884 19.000 -0.499 0.000 0.818 163 A HN 0.557 nan 8.150 nan 0.000 0.445 164 D N -0.364 119.866 120.400 -0.283 0.000 2.363 164 D HA -0.036 4.604 4.640 -0.000 0.000 0.220 164 D C 2.161 178.342 176.300 -0.197 0.000 0.994 164 D CA 1.099 54.977 54.000 -0.202 0.000 0.890 164 D CB -0.076 40.604 40.800 -0.201 0.000 0.906 164 D HN 0.607 nan 8.370 nan 0.000 0.530 165 S N -0.719 114.841 115.700 -0.235 0.000 2.406 165 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 165 S C 1.889 176.435 174.600 -0.091 0.000 1.020 165 S CA 1.269 59.330 58.200 -0.232 0.000 0.965 165 S CB 0.204 63.254 63.200 -0.250 0.000 0.798 165 S HN 0.289 nan 8.310 nan 0.000 0.488 166 G N -0.006 108.785 108.800 -0.015 0.000 2.259 166 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 166 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 166 G C 0.197 175.135 174.900 0.064 0.000 1.001 166 G CA 0.062 45.177 45.100 0.024 0.000 0.627 166 G HN 0.666 nan 8.290 nan 0.000 0.501 167 T N 4.090 118.695 114.554 0.085 0.000 2.817 167 T HA 0.536 4.886 4.350 -0.000 0.000 0.293 167 T C -2.314 172.516 174.700 0.216 0.000 0.964 167 T CA -0.742 61.432 62.100 0.123 0.000 1.085 167 T CB 1.830 70.768 68.868 0.117 0.000 0.921 167 T HN 0.100 nan 8.240 nan 0.000 0.502 168 P HA 0.113 nan 4.420 nan 0.000 0.262 168 P C -1.101 176.370 177.300 0.285 0.000 1.182 168 P CA 0.058 63.208 63.100 0.083 0.000 0.761 168 P CB -0.066 31.590 31.700 -0.073 0.000 0.795 169 Y N -0.749 119.668 120.300 0.194 0.000 2.553 169 Y HA 0.793 5.343 4.550 -0.000 0.000 0.347 169 Y C -0.895 175.157 175.900 0.253 0.000 1.019 169 Y CA -1.154 57.088 58.100 0.237 0.000 1.032 169 Y CB 0.987 39.536 38.460 0.150 0.000 1.284 169 Y HN 0.119 nan 8.280 nan 0.000 0.466 170 T N 4.298 119.070 114.554 0.364 0.000 2.890 170 T HA 0.524 4.874 4.350 -0.000 0.000 0.295 170 T C -0.784 174.046 174.700 0.217 0.000 0.993 170 T CA -0.353 61.908 62.100 0.268 0.000 0.979 170 T CB 0.604 69.597 68.868 0.208 0.000 0.967 170 T HN 0.608 nan 8.240 nan 0.000 0.441 171 I N 4.053 124.749 120.570 0.211 0.000 2.321 171 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 171 I C -0.308 175.641 176.117 -0.279 0.000 0.998 171 I CA -0.589 60.729 61.300 0.029 0.000 1.227 171 I CB 0.996 39.038 38.000 0.071 0.000 1.368 171 I HN 0.510 nan 8.210 nan 0.000 0.466 172 I N 6.897 127.277 120.570 -0.316 0.000 2.390 172 I HA 0.369 4.539 4.170 -0.000 0.000 0.283 172 I C -0.193 175.743 176.117 -0.301 0.000 1.016 172 I CA -0.651 60.322 61.300 -0.545 0.000 1.151 172 I CB 0.928 38.713 38.000 -0.358 0.000 1.293 172 I HN 0.455 nan 8.210 nan 0.000 0.458 173 R N 5.092 125.414 120.500 -0.298 0.000 2.296 173 R HA 0.547 4.887 4.340 -0.000 0.000 0.327 173 R C 0.098 176.338 176.300 -0.100 0.000 1.137 173 R CA -0.297 55.710 56.100 -0.156 0.000 1.020 173 R CB 1.038 31.257 30.300 -0.136 0.000 1.110 173 R HN 0.698 nan 8.270 nan 0.000 0.499 174 A N 2.179 124.957 122.820 -0.070 0.000 2.425 174 A HA 0.513 4.833 4.320 -0.000 0.000 0.249 174 A C 0.753 178.329 177.584 -0.013 0.000 1.084 174 A CA -0.117 51.904 52.037 -0.027 0.000 0.781 174 A CB 0.496 19.487 19.000 -0.015 0.000 1.019 174 A HN 0.727 nan 8.150 nan 0.000 0.490 175 G N 0.531 109.336 108.800 0.009 0.000 2.553 175 G HA2 0.475 4.435 3.960 -0.000 0.000 0.278 175 G HA3 0.475 4.435 3.960 -0.000 0.000 0.278 175 G C 0.698 175.605 174.900 0.012 0.000 1.349 175 G CA -0.146 44.962 45.100 0.014 0.000 1.037 175 G HN 1.411 nan 8.290 nan 0.000 0.508 176 G N -1.046 107.764 108.800 0.017 0.000 2.138 176 G HA2 0.234 4.194 3.960 -0.000 0.000 0.244 176 G HA3 0.234 4.194 3.960 -0.000 0.000 0.244 176 G C 0.148 175.057 174.900 0.014 0.000 1.166 176 G CA -0.158 44.951 45.100 0.015 0.000 0.902 176 G HN 0.485 nan 8.290 nan 0.000 0.460 177 L N 2.186 123.415 121.223 0.011 0.000 2.349 177 L HA 0.398 4.738 4.340 -0.000 0.000 0.275 177 L C 0.417 177.296 176.870 0.015 0.000 1.115 177 L CA -0.380 54.468 54.840 0.013 0.000 0.820 177 L CB 0.884 42.950 42.059 0.011 0.000 1.135 177 L HN 0.293 nan 8.230 nan 0.000 0.445 178 L N 2.710 123.944 121.223 0.018 0.000 2.342 178 L HA 0.399 4.739 4.340 -0.000 0.000 0.271 178 L C -0.465 176.417 176.870 0.019 0.000 1.008 178 L CA -0.733 54.118 54.840 0.018 0.000 0.818 178 L CB 2.031 44.102 42.059 0.019 0.000 1.296 178 L HN 0.463 nan 8.230 nan 0.000 0.427 179 D N 2.756 123.166 120.400 0.017 0.000 2.943 179 D HA 0.255 4.895 4.640 -0.000 0.000 0.249 179 D C -0.239 176.072 176.300 0.019 0.000 1.231 179 D CA 0.180 54.191 54.000 0.018 0.000 0.979 179 D CB 0.465 41.275 40.800 0.016 0.000 1.053 179 D HN 0.378 nan 8.370 nan 0.000 0.504 180 K N 0.141 120.553 120.400 0.021 0.000 2.395 180 K HA 0.268 4.588 4.320 -0.000 0.000 0.245 180 K C 0.090 176.705 176.600 0.024 0.000 1.017 180 K CA -0.896 55.404 56.287 0.021 0.000 0.852 180 K CB 2.330 34.842 32.500 0.019 0.000 1.311 180 K HN 0.004 nan 8.250 nan 0.000 0.452 181 E N 0.604 120.819 120.200 0.024 0.000 2.465 181 E HA 0.019 4.369 4.350 -0.000 0.000 0.260 181 E C -0.245 176.374 176.600 0.033 0.000 0.980 181 E CA -0.058 56.359 56.400 0.027 0.000 0.927 181 E CB 0.516 30.231 29.700 0.024 0.000 0.934 181 E HN 0.667 nan 8.360 nan 0.000 0.459 182 G N 1.935 110.758 108.800 0.040 0.000 2.522 182 G HA2 0.439 4.399 3.960 -0.000 0.000 0.304 182 G HA3 0.439 4.399 3.960 -0.000 0.000 0.304 182 G C 0.727 175.661 174.900 0.057 0.000 1.210 182 G CA -0.208 44.923 45.100 0.051 0.000 0.960 182 G HN 0.960 nan 8.290 nan 0.000 0.497 183 G N -2.327 106.519 108.800 0.076 0.000 2.175 183 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.265 183 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.265 183 G C 0.779 175.710 174.900 0.051 0.000 0.979 183 G CA 1.404 46.552 45.100 0.081 0.000 0.663 183 G HN 2.023 nan 8.290 nan 0.000 0.533 184 V N -3.571 116.365 119.914 0.037 0.000 2.988 184 V HA 0.714 4.833 4.120 -0.000 0.000 0.356 184 V C 0.411 176.512 176.094 0.012 0.000 1.380 184 V CA -0.195 62.118 62.300 0.021 0.000 1.184 184 V CB -0.197 31.638 31.823 0.020 0.000 1.204 184 V HN 0.390 nan 8.190 nan 0.000 0.530 185 R N 0.452 120.957 120.500 0.009 0.000 2.668 185 R HA 0.470 4.810 4.340 -0.000 0.000 0.272 185 R C -0.768 175.520 176.300 -0.021 0.000 1.019 185 R CA -0.589 55.510 56.100 -0.002 0.000 0.894 185 R CB 2.538 32.843 30.300 0.009 0.000 1.228 185 R HN 0.504 nan 8.270 nan 0.000 0.460 186 E N 2.863 123.042 120.200 -0.035 0.000 2.414 186 E HA 0.075 4.425 4.350 -0.000 0.000 0.263 186 E C -0.848 175.722 176.600 -0.049 0.000 1.000 186 E CA 0.024 56.387 56.400 -0.061 0.000 0.914 186 E CB 0.647 30.311 29.700 -0.060 0.000 0.948 186 E HN 0.306 nan 8.360 nan 0.000 0.444 187 L N 5.307 126.484 121.223 -0.076 0.000 2.325 187 L HA 0.440 4.780 4.340 -0.000 0.000 0.278 187 L C -0.426 176.411 176.870 -0.054 0.000 1.023 187 L CA -0.868 53.948 54.840 -0.039 0.000 0.811 187 L CB 1.079 43.125 42.059 -0.022 0.000 1.249 187 L HN 0.491 nan 8.230 nan 0.000 0.431 188 L N 2.989 124.206 121.223 -0.009 0.000 2.346 188 L HA 0.591 4.931 4.340 -0.000 0.000 0.276 188 L C -0.563 176.327 176.870 0.032 0.000 1.006 188 L CA -0.822 54.012 54.840 -0.010 0.000 0.817 188 L CB 2.322 44.381 42.059 0.001 0.000 1.272 188 L HN 0.233 nan 8.230 nan 0.000 0.421 189 V N 1.494 121.409 119.914 0.001 0.000 2.483 189 V HA 0.806 4.926 4.120 -0.000 0.000 0.295 189 V C 0.372 176.508 176.094 0.070 0.000 1.035 189 V CA -0.215 62.113 62.300 0.046 0.000 0.896 189 V CB 1.688 33.430 31.823 -0.135 0.000 0.986 189 V HN 0.902 nan 8.190 nan 0.000 0.447 190 G N 3.447 112.332 108.800 0.142 0.000 2.619 190 G HA2 0.632 4.592 3.960 -0.000 0.000 0.296 190 G HA3 0.632 4.592 3.960 -0.000 0.000 0.296 190 G C -1.517 173.448 174.900 0.108 0.000 1.334 190 G CA -0.679 44.477 45.100 0.093 0.000 0.934 190 G HN 0.593 nan 8.290 nan 0.000 0.476 191 K N 0.752 121.192 120.400 0.067 0.000 2.292 191 K HA 0.417 4.737 4.320 -0.000 0.000 0.257 191 K C -0.754 175.863 176.600 0.028 0.000 0.940 191 K CA -0.472 55.847 56.287 0.054 0.000 0.811 191 K CB 1.055 33.585 32.500 0.049 0.000 1.120 191 K HN 0.406 nan 8.250 nan 0.000 0.428 192 D N 3.554 123.958 120.400 0.007 0.000 2.723 192 D HA -0.177 4.463 4.640 -0.000 0.000 0.236 192 D C -0.754 175.550 176.300 0.005 0.000 1.138 192 D CA 1.588 55.585 54.000 -0.005 0.000 0.676 192 D CB -0.819 39.984 40.800 0.006 0.000 1.069 192 D HN 0.872 nan 8.370 nan 0.000 0.430 193 D N -1.890 118.515 120.400 0.008 0.000 3.076 193 D HA -0.241 4.399 4.640 -0.000 0.000 0.218 193 D C 1.487 177.801 176.300 0.022 0.000 1.156 193 D CA 1.343 55.355 54.000 0.019 0.000 0.921 193 D CB -1.219 39.596 40.800 0.025 0.000 1.113 193 D HN 0.815 nan 8.370 nan 0.000 0.418 194 E N 0.727 120.941 120.200 0.022 0.000 2.153 194 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 194 E C 2.110 178.721 176.600 0.020 0.000 0.988 194 E CA 0.744 57.156 56.400 0.019 0.000 0.811 194 E CB -0.385 29.327 29.700 0.019 0.000 0.746 194 E HN 0.447 nan 8.360 nan 0.000 0.466 195 L N 0.909 122.147 121.223 0.025 0.000 2.465 195 L HA -0.046 4.294 4.340 -0.000 0.000 0.224 195 L C 2.389 179.272 176.870 0.022 0.000 1.145 195 L CA 0.321 55.175 54.840 0.024 0.000 0.834 195 L CB -0.359 41.717 42.059 0.029 0.000 0.944 195 L HN 0.205 nan 8.230 nan 0.000 0.451 196 L N -0.455 120.783 121.223 0.024 0.000 2.353 196 L HA -0.161 4.179 4.340 -0.000 0.000 0.220 196 L C 2.019 178.897 176.870 0.014 0.000 1.133 196 L CA 0.678 55.532 54.840 0.024 0.000 0.798 196 L CB -0.417 41.661 42.059 0.033 0.000 0.922 196 L HN 0.390 nan 8.230 nan 0.000 0.445 197 Q N 0.103 119.910 119.800 0.011 0.000 2.365 197 Q HA 0.072 4.411 4.340 -0.000 0.000 0.203 197 Q C 0.850 176.853 176.000 0.006 0.000 0.929 197 Q CA 0.290 56.096 55.803 0.006 0.000 0.948 197 Q CB 0.125 28.866 28.738 0.006 0.000 1.043 197 Q HN 0.550 nan 8.270 nan 0.000 0.505 198 T N -3.652 110.907 114.554 0.008 0.000 2.910 198 T HA 0.359 4.709 4.350 -0.000 0.000 0.287 198 T C 0.042 174.746 174.700 0.007 0.000 1.050 198 T CA -0.777 61.327 62.100 0.007 0.000 1.011 198 T CB 1.778 70.650 68.868 0.007 0.000 1.195 198 T HN -0.183 nan 8.240 nan 0.000 0.540 199 D N 1.274 121.677 120.400 0.006 0.000 2.491 199 D HA 0.155 4.795 4.640 -0.000 0.000 0.228 199 D C 0.482 176.787 176.300 0.008 0.000 1.183 199 D CA 0.119 54.123 54.000 0.007 0.000 0.827 199 D CB 0.238 41.040 40.800 0.005 0.000 0.989 199 D HN 0.772 nan 8.370 nan 0.000 0.494 200 T N -1.705 112.854 114.554 0.009 0.000 3.350 200 T HA 0.253 4.603 4.350 -0.000 0.000 0.246 200 T C 0.732 175.442 174.700 0.017 0.000 1.284 200 T CA -0.714 61.392 62.100 0.010 0.000 1.329 200 T CB 0.040 68.911 68.868 0.006 0.000 1.033 200 T HN 0.119 nan 8.240 nan 0.000 0.632 201 K N -0.547 119.865 120.400 0.019 0.000 2.438 201 K HA 0.217 4.537 4.320 -0.000 0.000 0.206 201 K C 0.520 177.135 176.600 0.026 0.000 1.081 201 K CA -0.404 55.898 56.287 0.024 0.000 1.053 201 K CB 0.462 32.976 32.500 0.025 0.000 0.908 201 K HN 0.396 nan 8.250 nan 0.000 0.556 202 T N -1.026 113.542 114.554 0.023 0.000 2.929 202 T HA 0.576 4.926 4.350 -0.000 0.000 0.284 202 T C -0.461 174.255 174.700 0.026 0.000 1.014 202 T CA -0.753 61.360 62.100 0.023 0.000 1.051 202 T CB 2.089 70.969 68.868 0.019 0.000 1.028 202 T HN 0.008 nan 8.240 nan 0.000 0.485 203 V N 2.410 122.341 119.914 0.028 0.000 2.851 203 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 203 V C -2.920 173.194 176.094 0.034 0.000 1.129 203 V CA -2.491 59.831 62.300 0.035 0.000 0.932 203 V CB 2.477 34.329 31.823 0.047 0.000 1.024 203 V HN 0.828 nan 8.190 nan 0.000 0.426 204 P HA 0.299 nan 4.420 nan 0.000 0.268 204 P C 0.424 177.747 177.300 0.039 0.000 1.204 204 P CA 0.041 63.161 63.100 0.034 0.000 0.768 204 P CB 0.468 32.190 31.700 0.036 0.000 0.842 205 R N 2.990 123.509 120.500 0.032 0.000 2.117 205 R HA -0.207 4.133 4.340 -0.000 0.000 0.243 205 R C 2.025 178.348 176.300 0.038 0.000 1.143 205 R CA 1.965 58.085 56.100 0.032 0.000 0.968 205 R CB -1.008 29.308 30.300 0.026 0.000 0.863 205 R HN 0.519 nan 8.270 nan 0.000 0.444 206 A N 1.377 124.220 122.820 0.039 0.000 1.940 206 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 206 A C 1.600 179.217 177.584 0.055 0.000 1.176 206 A CA 1.763 53.826 52.037 0.043 0.000 0.631 206 A CB -0.309 18.716 19.000 0.042 0.000 0.814 206 A HN 0.186 nan 8.150 nan 0.000 0.446 207 D N -0.372 120.067 120.400 0.065 0.000 2.123 207 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 207 D C 2.147 178.506 176.300 0.098 0.000 0.976 207 D CA 1.342 55.397 54.000 0.092 0.000 0.831 207 D CB -0.281 40.573 40.800 0.090 0.000 0.974 207 D HN 0.224 nan 8.370 nan 0.000 0.469 208 V N 1.818 121.777 119.914 0.077 0.000 2.255 208 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 208 V C 2.636 178.768 176.094 0.063 0.000 1.051 208 V CA 1.940 64.284 62.300 0.074 0.000 1.018 208 V CB -0.918 30.932 31.823 0.046 0.000 0.641 208 V HN 0.166 nan 8.190 nan 0.000 0.445 209 A N -0.072 122.773 122.820 0.042 0.000 1.892 209 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 209 A C 2.199 179.789 177.584 0.011 0.000 1.188 209 A CA 2.311 54.361 52.037 0.022 0.000 0.631 209 A CB -0.614 18.397 19.000 0.019 0.000 0.822 209 A HN 0.575 nan 8.150 nan 0.000 0.447 210 E N -0.104 120.109 120.200 0.022 0.000 2.058 210 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 210 E C 1.823 178.387 176.600 -0.060 0.000 0.997 210 E CA 1.623 58.011 56.400 -0.019 0.000 0.801 210 E CB -0.490 29.224 29.700 0.024 0.000 0.746 210 E HN 0.249 nan 8.360 nan 0.000 0.450 211 V N -0.178 119.771 119.914 0.059 0.000 2.407 211 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 211 V C 2.506 178.748 176.094 0.247 0.000 1.055 211 V CA 1.767 64.179 62.300 0.186 0.000 1.049 211 V CB -0.532 31.480 31.823 0.316 0.000 0.662 211 V HN 0.488 nan 8.190 nan 0.000 0.455 212 C N -0.257 119.118 119.300 0.126 0.000 2.429 212 C HA -0.134 4.325 4.460 -0.000 0.000 0.277 212 C C 2.571 177.565 174.990 0.006 0.000 1.262 212 C CA 0.453 59.508 59.018 0.062 0.000 1.733 212 C CB -0.960 26.776 27.740 -0.007 0.000 2.010 212 C HN 0.470 nan 8.230 nan 0.000 0.483 213 I N 0.803 121.349 120.570 -0.041 0.000 2.179 213 I HA -0.159 4.010 4.170 -0.000 0.000 0.242 213 I C 2.639 178.782 176.117 0.044 0.000 1.088 213 I CA 1.589 62.829 61.300 -0.100 0.000 1.357 213 I CB -1.629 36.308 38.000 -0.104 0.000 1.051 213 I HN 0.413 nan 8.210 nan 0.000 0.409 214 Q N 0.807 120.641 119.800 0.056 0.000 2.096 214 Q HA -0.130 4.209 4.340 -0.000 0.000 0.204 214 Q C 2.419 178.731 176.000 0.521 0.000 0.982 214 Q CA 1.775 57.717 55.803 0.232 0.000 0.850 214 Q CB -0.693 27.950 28.738 -0.158 0.000 0.901 214 Q HN 0.541 nan 8.270 nan 0.000 0.422 215 A N 1.073 124.146 122.820 0.422 0.000 1.997 215 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 215 A C 2.216 179.892 177.584 0.154 0.000 1.172 215 A CA 1.444 53.510 52.037 0.048 0.000 0.645 215 A CB -0.804 18.233 19.000 0.062 0.000 0.813 215 A HN 0.362 nan 8.150 nan 0.000 0.454 216 L N -1.101 120.221 121.223 0.165 0.000 2.217 216 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 216 L C 2.195 179.153 176.870 0.146 0.000 1.107 216 L CA 0.623 55.584 54.840 0.203 0.000 0.783 216 L CB -0.371 41.776 42.059 0.147 0.000 0.919 216 L HN 0.358 nan 8.230 nan 0.000 0.442 217 L N -1.667 119.596 121.223 0.068 0.000 2.375 217 L HA 0.084 4.424 4.340 -0.000 0.000 0.215 217 L C -0.099 176.454 176.870 -0.527 0.000 1.108 217 L CA 0.255 54.945 54.840 -0.250 0.000 0.830 217 L CB 0.097 41.913 42.059 -0.404 0.000 0.959 217 L HN 0.044 nan 8.230 nan 0.000 0.457 218 F N -0.994 118.999 119.950 0.071 0.000 2.507 218 F HA 0.242 4.769 4.527 -0.000 0.000 0.325 218 F C 1.143 176.903 175.800 -0.067 0.000 1.116 218 F CA -0.820 57.208 58.000 0.047 0.000 0.930 218 F CB 1.565 40.672 39.000 0.178 0.000 1.146 218 F HN -0.299 nan 8.300 nan 0.000 0.447 219 E N 1.049 121.307 120.200 0.098 0.000 2.333 219 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 219 E C 1.368 177.956 176.600 -0.021 0.000 1.007 219 E CA 1.306 57.696 56.400 -0.016 0.000 0.845 219 E CB 0.113 29.809 29.700 -0.007 0.000 0.766 219 E HN 0.610 nan 8.360 nan 0.000 0.507 220 E N -0.757 119.486 120.200 0.072 0.000 2.268 220 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 220 E C 1.542 178.109 176.600 -0.054 0.000 0.995 220 E CA 0.921 57.352 56.400 0.053 0.000 0.836 220 E CB -0.076 29.707 29.700 0.137 0.000 0.763 220 E HN 0.349 nan 8.360 nan 0.000 0.491 221 A N 0.491 123.151 122.820 -0.267 0.000 2.123 221 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 221 A C 0.745 178.166 177.584 -0.272 0.000 1.152 221 A CA 0.286 51.977 52.037 -0.578 0.000 0.728 221 A CB 0.023 18.348 19.000 -1.124 0.000 0.814 221 A HN 0.012 nan 8.150 nan 0.000 0.464 222 K N 1.008 121.244 120.400 -0.273 0.000 2.237 222 K HA 0.186 4.505 4.320 -0.000 0.000 0.270 222 K C -0.330 176.074 176.600 -0.327 0.000 1.015 222 K CA -0.344 55.737 56.287 -0.342 0.000 0.949 222 K CB 0.241 32.503 32.500 -0.397 0.000 0.976 222 K HN 0.323 nan 8.250 nan 0.000 0.472 223 N N 1.656 120.007 118.700 -0.581 0.000 2.727 223 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 223 N C -1.142 174.086 175.510 -0.470 0.000 1.048 223 N CA 1.213 53.688 53.050 -0.958 0.000 0.714 223 N CB -0.605 37.589 38.487 -0.489 0.000 0.959 223 N HN 0.451 nan 8.380 nan 0.000 0.544 224 K N 0.215 120.479 120.400 -0.228 0.000 2.316 224 K HA 0.759 5.078 4.320 -0.000 0.000 0.251 224 K C -0.276 176.531 176.600 0.345 0.000 0.934 224 K CA -0.581 55.786 56.287 0.133 0.000 0.802 224 K CB 2.470 35.078 32.500 0.181 0.000 1.171 224 K HN 0.187 nan 8.250 nan 0.000 0.426 225 A N 3.168 126.209 122.820 0.368 0.000 2.343 225 A HA 0.838 5.158 4.320 -0.000 0.000 0.308 225 A C -1.044 176.721 177.584 0.301 0.000 1.092 225 A CA -0.689 51.503 52.037 0.258 0.000 0.751 225 A CB 0.253 19.328 19.000 0.124 0.000 1.203 225 A HN 0.633 nan 8.150 nan 0.000 0.452 226 F N -0.260 119.723 119.950 0.055 0.000 2.686 226 F HA 0.729 5.256 4.527 -0.000 0.000 0.311 226 F C -1.276 174.541 175.800 0.029 0.000 1.128 226 F CA -1.367 56.659 58.000 0.043 0.000 0.946 226 F CB 0.833 39.885 39.000 0.086 0.000 1.336 226 F HN 0.326 nan 8.300 nan 0.000 0.457 227 D N 1.701 122.205 120.400 0.174 0.000 2.193 227 D HA 0.525 5.165 4.640 -0.000 0.000 0.249 227 D C -1.215 175.214 176.300 0.215 0.000 1.034 227 D CA -0.059 53.988 54.000 0.078 0.000 0.902 227 D CB 2.243 43.082 40.800 0.064 0.000 1.182 227 D HN 0.678 nan 8.370 nan 0.000 0.436 228 L N 1.121 122.416 121.223 0.120 0.000 2.372 228 L HA 0.669 5.008 4.340 -0.000 0.000 0.274 228 L C -0.147 176.780 176.870 0.096 0.000 0.988 228 L CA -0.102 54.843 54.840 0.174 0.000 0.833 228 L CB 1.503 43.681 42.059 0.199 0.000 1.236 228 L HN 0.434 nan 8.230 nan 0.000 0.410 229 G N 2.181 111.032 108.800 0.085 0.000 3.209 229 G HA2 0.811 4.771 3.960 -0.000 0.000 0.236 229 G HA3 0.811 4.771 3.960 -0.000 0.000 0.236 229 G C -1.358 173.568 174.900 0.045 0.000 1.329 229 G CA -0.110 45.023 45.100 0.054 0.000 1.015 229 G HN 0.884 nan 8.290 nan 0.000 0.571 230 S N -1.230 114.487 115.700 0.028 0.000 2.547 230 S HA 0.559 5.029 4.470 -0.000 0.000 0.270 230 S C -1.128 173.477 174.600 0.008 0.000 1.150 230 S CA -0.979 57.231 58.200 0.017 0.000 0.850 230 S CB 2.066 65.280 63.200 0.023 0.000 1.118 230 S HN 0.587 nan 8.310 nan 0.000 0.461 231 K N 1.734 122.133 120.400 -0.002 0.000 2.237 231 K HA 0.439 4.759 4.320 -0.000 0.000 0.270 231 K C -2.359 174.240 176.600 -0.001 0.000 1.015 231 K CA -1.871 54.413 56.287 -0.004 0.000 0.949 231 K CB 0.298 32.790 32.500 -0.013 0.000 0.976 231 K HN 0.479 nan 8.250 nan 0.000 0.472 232 P HA -0.040 nan 4.420 nan 0.000 0.272 232 P C -0.629 176.671 177.300 0.001 0.000 1.254 232 P CA -0.118 62.983 63.100 0.003 0.000 0.795 232 P CB 0.480 32.182 31.700 0.003 0.000 1.022 233 E N -0.747 119.455 120.200 0.003 0.000 2.338 233 E HA 0.306 4.656 4.350 -0.000 0.000 0.272 233 E C 1.095 177.695 176.600 0.001 0.000 1.029 233 E CA 0.465 56.867 56.400 0.003 0.000 0.872 233 E CB -0.310 29.394 29.700 0.007 0.000 1.015 233 E HN 0.738 nan 8.360 nan 0.000 0.417 234 G N 3.033 111.832 108.800 -0.001 0.000 2.363 234 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.238 234 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.238 234 G C 1.206 176.102 174.900 -0.006 0.000 1.062 234 G CA 0.593 45.691 45.100 -0.003 0.000 0.629 234 G HN 0.619 nan 8.290 nan 0.000 0.514 235 T N -0.033 114.517 114.554 -0.007 0.000 2.607 235 T HA 0.167 4.517 4.350 -0.000 0.000 0.267 235 T C 1.435 176.127 174.700 -0.014 0.000 1.049 235 T CA 2.396 64.490 62.100 -0.009 0.000 1.162 235 T CB -0.195 68.668 68.868 -0.008 0.000 0.863 235 T HN 0.970 nan 8.240 nan 0.000 0.424 236 S N -0.924 114.765 115.700 -0.018 0.000 2.806 236 S HA 0.402 4.872 4.470 -0.000 0.000 0.306 236 S C -0.945 173.637 174.600 -0.031 0.000 1.167 236 S CA -0.830 57.355 58.200 -0.025 0.000 0.847 236 S CB 1.532 64.714 63.200 -0.029 0.000 1.216 236 S HN 0.204 nan 8.310 nan 0.000 0.532 237 T N 4.287 118.816 114.554 -0.041 0.000 2.754 237 T HA 0.292 4.642 4.350 -0.000 0.000 0.282 237 T C -2.540 172.121 174.700 -0.065 0.000 0.923 237 T CA -0.384 61.685 62.100 -0.051 0.000 1.164 237 T CB 0.046 68.877 68.868 -0.061 0.000 0.873 237 T HN 0.348 nan 8.240 nan 0.000 0.537 238 P HA 0.026 nan 4.420 nan 0.000 0.263 238 P C 0.060 177.294 177.300 -0.111 0.000 1.175 238 P CA 0.048 63.114 63.100 -0.058 0.000 0.761 238 P CB 0.137 31.823 31.700 -0.024 0.000 0.794 239 T N 4.910 119.362 114.554 -0.170 0.000 2.817 239 T HA 0.082 4.432 4.350 -0.000 0.000 0.295 239 T C 1.180 175.609 174.700 -0.452 0.000 0.958 239 T CA 0.048 61.931 62.100 -0.361 0.000 1.157 239 T CB 0.322 68.899 68.868 -0.485 0.000 0.898 239 T HN 0.324 nan 8.240 nan 0.000 0.536 240 K N 1.281 121.425 120.400 -0.426 0.000 2.511 240 K HA 0.121 4.441 4.320 -0.000 0.000 0.209 240 K C 0.066 176.492 176.600 -0.291 0.000 1.301 240 K CA -0.070 56.071 56.287 -0.243 0.000 0.967 240 K CB 0.655 33.126 32.500 -0.049 0.000 1.109 240 K HN 0.420 nan 8.250 nan 0.000 0.561 241 D N 0.606 120.752 120.400 -0.423 0.000 2.479 241 D HA 0.173 4.813 4.640 -0.000 0.000 0.218 241 D C 0.182 176.173 176.300 -0.515 0.000 1.131 241 D CA -0.392 53.419 54.000 -0.316 0.000 0.916 241 D CB -0.017 40.653 40.800 -0.217 0.000 1.022 241 D HN -0.150 nan 8.370 nan 0.000 0.515 242 F N 1.771 121.501 119.950 -0.366 0.000 2.473 242 F HA 0.135 4.662 4.527 -0.000 0.000 0.294 242 F C 2.428 177.750 175.800 -0.796 0.000 1.103 242 F CA 0.214 57.859 58.000 -0.593 0.000 1.442 242 F CB 0.145 38.911 39.000 -0.390 0.000 1.097 242 F HN 0.274 nan 8.300 nan 0.000 0.547 243 K N 0.766 120.697 120.400 -0.781 0.000 2.148 243 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 243 K C 2.164 178.619 176.600 -0.242 0.000 1.050 243 K CA 1.127 57.059 56.287 -0.591 0.000 0.942 243 K CB -0.142 32.118 32.500 -0.400 0.000 0.724 243 K HN 0.227 nan 8.250 nan 0.000 0.446 244 A N 1.193 123.853 122.820 -0.267 0.000 1.897 244 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 244 A C 2.030 179.468 177.584 -0.244 0.000 1.181 244 A CA 0.957 52.870 52.037 -0.207 0.000 0.620 244 A CB -0.502 18.374 19.000 -0.207 0.000 0.821 244 A HN 0.355 nan 8.150 nan 0.000 0.443 245 L N -1.385 119.611 121.223 -0.378 0.000 1.994 245 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 245 L C 2.215 178.833 176.870 -0.421 0.000 1.071 245 L CA 2.020 56.588 54.840 -0.454 0.000 0.745 245 L CB -0.520 41.163 42.059 -0.627 0.000 0.892 245 L HN 0.338 nan 8.230 nan 0.000 0.431 246 F N -0.459 119.348 119.950 -0.238 0.000 2.216 246 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 246 F C 2.657 178.346 175.800 -0.186 0.000 1.085 246 F CA 1.238 59.092 58.000 -0.243 0.000 1.326 246 F CB -1.312 37.608 39.000 -0.132 0.000 1.027 246 F HN 0.055 nan 8.300 nan 0.000 0.497 247 S N -0.672 115.033 115.700 0.009 0.000 2.399 247 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 247 S C 1.970 176.544 174.600 -0.043 0.000 1.022 247 S CA 0.809 58.999 58.200 -0.016 0.000 0.983 247 S CB -0.243 62.934 63.200 -0.037 0.000 0.803 247 S HN 0.339 nan 8.310 nan 0.000 0.480 248 Q N 0.830 120.578 119.800 -0.087 0.000 2.291 248 Q HA 0.076 4.416 4.340 -0.000 0.000 0.205 248 Q C 0.394 176.351 176.000 -0.070 0.000 0.970 248 Q CA 0.377 56.128 55.803 -0.086 0.000 0.876 248 Q CB -0.466 28.201 28.738 -0.118 0.000 0.935 248 Q HN 0.353 nan 8.270 nan 0.000 0.455 249 V N 2.292 122.153 119.914 -0.087 0.000 2.439 249 V HA 0.037 4.157 4.120 -0.000 0.000 0.271 249 V C 1.363 177.465 176.094 0.015 0.000 1.040 249 V CA 0.829 63.103 62.300 -0.044 0.000 1.002 249 V CB 0.807 32.575 31.823 -0.092 0.000 1.000 249 V HN 0.317 nan 8.190 nan 0.000 0.477 250 T N -0.198 114.378 114.554 0.037 0.000 3.010 250 T HA 0.166 4.516 4.350 -0.000 0.000 0.257 250 T C 0.615 175.355 174.700 0.067 0.000 1.020 250 T CA -0.082 62.043 62.100 0.041 0.000 0.938 250 T CB 0.255 69.141 68.868 0.030 0.000 1.049 250 T HN 0.495 nan 8.240 nan 0.000 0.522 251 S N 1.649 117.407 115.700 0.097 0.000 2.541 251 S HA 0.529 4.999 4.470 -0.000 0.000 0.283 251 S C 0.679 175.382 174.600 0.171 0.000 1.196 251 S CA -1.071 57.203 58.200 0.124 0.000 1.062 251 S CB 1.719 64.992 63.200 0.120 0.000 1.009 251 S HN 0.142 nan 8.310 nan 0.000 0.502 252 R N 0.441 121.064 120.500 0.204 0.000 2.246 252 R HA 0.360 4.700 4.340 -0.000 0.000 0.199 252 R C -0.211 176.368 176.300 0.464 0.000 0.984 252 R CA 0.422 56.700 56.100 0.297 0.000 1.015 252 R CB -0.378 30.075 30.300 0.255 0.000 0.930 252 R HN 0.618 nan 8.270 nan 0.000 0.475 253 F N 0.000 120.053 119.950 0.172 0.000 2.286 253 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 253 F CA 0.000 58.073 58.000 0.122 0.000 1.383 253 F CB 0.000 39.035 39.000 0.058 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574