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 1gvs_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKLFTPLKVG AVTAPNRVFM APLTRLRSIE PGDIPTPLMG EYYRQRASAG DATA SEQUENCE LIISEATQIS AQAKGYAGAP GLHSPEQIAA WKKITAGVHA EDGRIAVQLW DATA SEQUENCE HTGRISHSSI QPGGQAPVSA SALNANTRTS LRDENGNAIR VDTTTPRALE DATA SEQUENCE LDEIPGIVND FRQAVANARE AGFDLVELHS AHGYLLHQFL SPSSNQRTDQ DATA SEQUENCE YGGSVENRAR LVLEVVDAVC NEWSADRIGI RVSPIGTFQN VDNGPNEEAD DATA SEQUENCE ALYLIEELAK RGIAYLHMSE TDLAGGKPYS EAFRQKVRER FHGVIIGAGA DATA SEQUENCE YTAEKAEDLI GKGLIDAVAF GRDYIANPDL VARLQKKAEL NPQRPESFYG DATA SEQUENCE GGAEGYTDYP SL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.619 176.600 0.031 0.000 1.382 3 E CA 0.000 56.436 56.400 0.059 0.000 0.976 3 E CB 0.000 29.796 29.700 0.160 0.000 0.812 4 K N 1.785 122.158 120.400 -0.046 0.000 2.481 4 K HA 0.293 4.608 4.320 -0.008 0.000 0.210 4 K C 1.478 177.967 176.600 -0.185 0.000 1.161 4 K CA -0.091 56.153 56.287 -0.072 0.000 1.023 4 K CB 0.714 33.178 32.500 -0.059 0.000 0.971 4 K HN 0.338 nan 8.250 nan 0.000 0.577 5 L N 0.464 121.454 121.223 -0.388 0.000 2.265 5 L HA -0.064 4.271 4.340 -0.008 0.000 0.215 5 L C 0.554 176.970 176.870 -0.756 0.000 1.117 5 L CA 1.331 55.773 54.840 -0.663 0.000 0.782 5 L CB -0.061 41.402 42.059 -0.992 0.000 0.914 5 L HN 0.141 nan 8.230 nan 0.000 0.441 6 F N -1.118 118.840 119.950 0.014 0.000 2.837 6 F HA 0.158 4.681 4.527 -0.008 0.000 0.298 6 F C 1.002 176.813 175.800 0.019 0.000 1.161 6 F CA -0.719 57.293 58.000 0.020 0.000 1.353 6 F CB -0.454 38.554 39.000 0.014 0.000 0.951 6 F HN -0.133 nan 8.300 nan 0.000 0.508 7 T N -2.482 112.112 114.554 0.067 0.000 2.888 7 T HA 0.589 4.935 4.350 -0.008 0.000 0.284 7 T C -2.885 171.840 174.700 0.041 0.000 1.017 7 T CA -2.855 59.279 62.100 0.056 0.000 1.022 7 T CB 2.338 71.221 68.868 0.025 0.000 1.013 7 T HN -0.273 nan 8.240 nan 0.000 0.465 8 P HA 0.401 nan 4.420 nan 0.000 0.268 8 P C -1.109 176.211 177.300 0.033 0.000 1.208 8 P CA -0.494 62.633 63.100 0.046 0.000 0.777 8 P CB 0.334 32.056 31.700 0.038 0.000 0.875 9 L N 1.254 122.505 121.223 0.047 0.000 2.543 9 L HA 0.388 4.723 4.340 -0.008 0.000 0.265 9 L C -0.851 176.050 176.870 0.052 0.000 0.945 9 L CA -0.654 54.211 54.840 0.042 0.000 0.869 9 L CB 1.785 43.871 42.059 0.046 0.000 1.294 9 L HN 0.084 nan 8.230 nan 0.000 0.405 10 K N 4.438 124.859 120.400 0.034 0.000 2.316 10 K HA 0.439 4.754 4.320 -0.008 0.000 0.289 10 K C -1.517 175.110 176.600 0.044 0.000 1.070 10 K CA -0.245 56.059 56.287 0.028 0.000 0.928 10 K CB 0.777 33.284 32.500 0.012 0.000 1.039 10 K HN 0.554 nan 8.250 nan 0.000 0.480 11 V N 5.116 125.058 119.914 0.048 0.000 2.266 11 V HA 0.264 4.380 4.120 -0.008 0.000 0.271 11 V C 0.949 177.072 176.094 0.049 0.000 1.032 11 V CA 0.038 62.384 62.300 0.077 0.000 0.806 11 V CB 0.170 32.041 31.823 0.079 0.000 1.052 11 V HN 1.157 nan 8.190 nan 0.000 0.449 12 G N 4.791 113.613 108.800 0.036 0.000 2.622 12 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.307 12 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.307 12 G C 1.122 175.994 174.900 -0.046 0.000 1.226 12 G CA 0.561 45.650 45.100 -0.019 0.000 0.997 12 G HN 1.395 nan 8.290 nan 0.000 0.551 13 A N -0.252 122.516 122.820 -0.086 0.000 2.168 13 A HA 0.496 4.812 4.320 -0.008 0.000 0.215 13 A C 1.462 179.016 177.584 -0.049 0.000 1.152 13 A CA 2.690 54.679 52.037 -0.081 0.000 0.716 13 A CB -0.760 18.161 19.000 -0.131 0.000 0.794 13 A HN 2.251 nan 8.150 nan 0.000 0.465 14 V N -4.890 115.001 119.914 -0.038 0.000 3.158 14 V HA 0.801 4.916 4.120 -0.008 0.000 0.315 14 V C -0.447 175.641 176.094 -0.011 0.000 1.148 14 V CA -0.614 61.671 62.300 -0.025 0.000 1.042 14 V CB 1.593 33.399 31.823 -0.029 0.000 1.101 14 V HN -0.041 nan 8.190 nan 0.000 0.448 15 T N 1.976 116.526 114.554 -0.006 0.000 2.847 15 T HA 0.770 5.115 4.350 -0.008 0.000 0.291 15 T C -0.098 174.611 174.700 0.015 0.000 0.998 15 T CA 0.155 62.261 62.100 0.010 0.000 0.967 15 T CB 1.108 69.983 68.868 0.011 0.000 0.954 15 T HN 1.322 nan 8.240 nan 0.000 0.441 16 A N 5.065 127.907 122.820 0.037 0.000 2.331 16 A HA 0.612 4.928 4.320 -0.008 0.000 0.283 16 A C -1.270 176.363 177.584 0.083 0.000 1.142 16 A CA -1.505 50.567 52.037 0.058 0.000 0.812 16 A CB 0.443 19.526 19.000 0.139 0.000 1.074 16 A HN 0.547 nan 8.150 nan 0.000 0.497 17 P HA -0.007 nan 4.420 nan 0.000 0.236 17 P C -0.334 177.038 177.300 0.119 0.000 1.177 17 P CA 0.818 63.971 63.100 0.087 0.000 0.773 17 P CB -0.055 31.691 31.700 0.077 0.000 0.878 18 N N -1.688 117.103 118.700 0.152 0.000 2.934 18 N HA 0.319 5.055 4.740 -0.008 0.000 0.253 18 N C -0.273 175.326 175.510 0.149 0.000 1.466 18 N CA -0.968 52.171 53.050 0.148 0.000 0.858 18 N CB 0.547 39.170 38.487 0.226 0.000 1.459 18 N HN -0.423 nan 8.380 nan 0.000 0.532 19 R N -0.469 120.014 120.500 -0.028 0.000 2.466 19 R HA 0.369 4.704 4.340 -0.008 0.000 0.279 19 R C -0.679 175.427 176.300 -0.324 0.000 0.976 19 R CA -0.210 55.736 56.100 -0.257 0.000 1.081 19 R CB 0.313 30.411 30.300 -0.336 0.000 1.215 19 R HN 0.366 nan 8.270 nan 0.000 0.546 20 V N 2.830 122.776 119.914 0.054 0.000 2.320 20 V HA 0.286 4.401 4.120 -0.008 0.000 0.265 20 V C -0.477 175.942 176.094 0.542 0.000 1.048 20 V CA -0.411 62.038 62.300 0.249 0.000 0.865 20 V CB 0.192 32.185 31.823 0.282 0.000 1.043 20 V HN 0.050 nan 8.190 nan 0.000 0.474 21 F N 3.594 123.606 119.950 0.104 0.000 2.440 21 F HA 0.569 5.091 4.527 -0.008 0.000 0.328 21 F C 0.351 176.192 175.800 0.068 0.000 1.070 21 F CA -2.069 55.927 58.000 -0.007 0.000 1.011 21 F CB 1.709 40.581 39.000 -0.212 0.000 1.226 21 F HN 0.345 nan 8.300 nan 0.000 0.491 22 M N 2.530 122.101 119.600 -0.049 0.000 2.080 22 M HA 0.592 5.068 4.480 -0.008 0.000 0.350 22 M C -0.395 175.872 176.300 -0.055 0.000 1.173 22 M CA -0.457 54.657 55.300 -0.311 0.000 1.052 22 M CB 0.632 32.697 32.600 -0.892 0.000 1.577 22 M HN 0.676 nan 8.290 nan 0.000 0.455 23 A N 7.506 130.375 122.820 0.080 0.000 2.425 23 A HA 0.522 4.837 4.320 -0.008 0.000 0.242 23 A C -2.469 175.152 177.584 0.060 0.000 1.077 23 A CA -1.177 50.925 52.037 0.108 0.000 0.781 23 A CB -0.572 18.508 19.000 0.133 0.000 1.020 23 A HN 0.646 nan 8.150 nan 0.000 0.494 24 P HA 0.279 nan 4.420 nan 0.000 0.267 24 P C -1.182 176.122 177.300 0.007 0.000 1.205 24 P CA 0.486 63.581 63.100 -0.008 0.000 0.765 24 P CB 0.392 32.023 31.700 -0.115 0.000 0.828 25 L N 2.937 124.184 121.223 0.040 0.000 2.446 25 L HA 0.268 4.603 4.340 -0.008 0.000 0.268 25 L C 0.430 177.309 176.870 0.015 0.000 0.975 25 L CA -0.428 54.425 54.840 0.022 0.000 0.848 25 L CB 1.794 43.867 42.059 0.024 0.000 1.225 25 L HN 0.190 nan 8.230 nan 0.000 0.410 26 T N 2.999 117.540 114.554 -0.021 0.000 2.853 26 T HA 0.167 4.512 4.350 -0.008 0.000 0.298 26 T C 0.997 175.722 174.700 0.041 0.000 0.978 26 T CA -0.169 61.917 62.100 -0.023 0.000 1.152 26 T CB 0.591 69.403 68.868 -0.092 0.000 0.914 26 T HN 0.425 nan 8.240 nan 0.000 0.539 27 R N 2.081 122.586 120.500 0.008 0.000 2.419 27 R HA 0.259 4.594 4.340 -0.008 0.000 0.235 27 R C 0.741 177.024 176.300 -0.029 0.000 0.899 27 R CA -0.209 55.852 56.100 -0.065 0.000 1.048 27 R CB -0.323 29.847 30.300 -0.218 0.000 1.182 27 R HN 0.709 nan 8.270 nan 0.000 0.544 28 L N 1.565 122.804 121.223 0.026 0.000 3.660 28 L HA -0.285 4.050 4.340 -0.008 0.000 0.440 28 L C 0.330 177.174 176.870 -0.044 0.000 1.262 28 L CA 0.620 55.486 54.840 0.043 0.000 0.837 28 L CB -1.148 40.992 42.059 0.135 0.000 1.689 28 L HN 0.145 nan 8.230 nan 0.000 0.890 29 R N -1.281 119.135 120.500 -0.139 0.000 2.577 29 R HA 0.251 4.586 4.340 -0.008 0.000 0.344 29 R C 0.720 176.944 176.300 -0.126 0.000 1.037 29 R CA -0.181 55.798 56.100 -0.201 0.000 1.102 29 R CB 0.814 30.834 30.300 -0.468 0.000 1.313 29 R HN 0.238 nan 8.270 nan 0.000 0.561 30 S N 0.807 116.469 115.700 -0.063 0.000 2.600 30 S HA 0.259 4.724 4.470 -0.008 0.000 0.265 30 S C 0.533 175.112 174.600 -0.035 0.000 1.325 30 S CA -0.317 57.853 58.200 -0.050 0.000 1.002 30 S CB 1.045 64.237 63.200 -0.013 0.000 0.921 30 S HN 0.133 nan 8.310 nan 0.000 0.554 31 I N 1.666 122.212 120.570 -0.040 0.000 2.474 31 I HA 0.214 4.380 4.170 -0.008 0.000 0.287 31 I C 0.427 176.541 176.117 -0.006 0.000 1.048 31 I CA 0.230 61.515 61.300 -0.026 0.000 1.383 31 I CB 0.678 38.657 38.000 -0.034 0.000 1.412 31 I HN 0.577 nan 8.210 nan 0.000 0.531 32 E N 6.465 126.666 120.200 0.002 0.000 2.272 32 E HA 0.413 4.758 4.350 -0.008 0.000 0.269 32 E C -2.224 174.382 176.600 0.010 0.000 0.877 32 E CA -1.699 54.710 56.400 0.015 0.000 0.755 32 E CB 1.688 31.403 29.700 0.025 0.000 1.192 32 E HN 0.448 nan 8.360 nan 0.000 0.422 33 P HA 0.223 nan 4.420 nan 0.000 0.274 33 P C 0.474 177.784 177.300 0.017 0.000 1.231 33 P CA 0.018 63.130 63.100 0.020 0.000 0.790 33 P CB 1.054 32.765 31.700 0.020 0.000 0.951 34 G N 0.736 109.553 108.800 0.029 0.000 2.238 34 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.217 34 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.217 34 G C 0.013 174.922 174.900 0.015 0.000 0.996 34 G CA 0.102 45.215 45.100 0.020 0.000 0.632 34 G HN 0.598 nan 8.290 nan 0.000 0.503 35 D N 0.068 120.486 120.400 0.029 0.000 2.697 35 D HA -0.176 4.459 4.640 -0.008 0.000 0.235 35 D C 0.578 176.874 176.300 -0.006 0.000 1.167 35 D CA 1.602 55.627 54.000 0.041 0.000 0.656 35 D CB -1.553 39.306 40.800 0.099 0.000 1.025 35 D HN 0.786 nan 8.370 nan 0.000 0.419 36 I N -0.207 120.336 120.570 -0.045 0.000 2.331 36 I HA 0.250 4.416 4.170 -0.008 0.000 0.292 36 I C -1.964 174.048 176.117 -0.176 0.000 0.998 36 I CA -2.051 59.184 61.300 -0.109 0.000 1.267 36 I CB 1.095 39.043 38.000 -0.086 0.000 1.386 36 I HN -0.323 nan 8.210 nan 0.000 0.476 37 P HA 0.056 nan 4.420 nan 0.000 0.269 37 P C -0.326 176.823 177.300 -0.252 0.000 1.209 37 P CA -0.048 62.782 63.100 -0.448 0.000 0.776 37 P CB 0.578 31.671 31.700 -1.011 0.000 0.876 38 T N -0.700 113.760 114.554 -0.158 0.000 2.949 38 T HA 0.463 4.809 4.350 -0.008 0.000 0.287 38 T C -2.149 172.533 174.700 -0.030 0.000 1.034 38 T CA -2.260 59.794 62.100 -0.077 0.000 1.018 38 T CB 1.133 69.974 68.868 -0.045 0.000 1.135 38 T HN 0.045 nan 8.240 nan 0.000 0.532 39 P HA -0.002 nan 4.420 nan 0.000 0.218 39 P C 1.649 178.984 177.300 0.057 0.000 1.149 39 P CA 0.249 63.360 63.100 0.017 0.000 0.817 39 P CB -0.017 31.690 31.700 0.011 0.000 0.785 40 L N -1.355 119.911 121.223 0.073 0.000 2.046 40 L HA -0.137 4.198 4.340 -0.008 0.000 0.208 40 L C 2.243 179.248 176.870 0.227 0.000 1.077 40 L CA 1.959 56.883 54.840 0.139 0.000 0.747 40 L CB -1.012 41.133 42.059 0.144 0.000 0.896 40 L HN -0.096 nan 8.230 nan 0.000 0.432 41 M N -1.170 118.564 119.600 0.223 0.000 2.159 41 M HA -0.109 4.366 4.480 -0.008 0.000 0.263 41 M C 2.140 178.618 176.300 0.297 0.000 1.063 41 M CA 1.644 57.115 55.300 0.286 0.000 1.110 41 M CB -0.962 31.753 32.600 0.190 0.000 1.374 41 M HN 0.445 nan 8.290 nan 0.000 0.411 42 G N -0.108 108.814 108.800 0.203 0.000 2.418 42 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.217 42 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.217 42 G C 1.346 176.339 174.900 0.156 0.000 1.158 42 G CA 1.100 46.316 45.100 0.194 0.000 0.771 42 G HN 0.559 nan 8.290 nan 0.000 0.545 43 E N -0.646 119.617 120.200 0.105 0.000 2.077 43 E HA -0.206 4.139 4.350 -0.008 0.000 0.193 43 E C 2.067 178.680 176.600 0.021 0.000 0.989 43 E CA 0.917 57.352 56.400 0.057 0.000 0.800 43 E CB -0.345 29.384 29.700 0.049 0.000 0.746 43 E HN 0.510 nan 8.360 nan 0.000 0.452 44 Y N 0.180 120.356 120.300 -0.206 0.000 2.114 44 Y HA -0.316 4.230 4.550 -0.008 0.000 0.282 44 Y C 1.740 177.454 175.900 -0.310 0.000 1.165 44 Y CA 2.129 59.956 58.100 -0.454 0.000 1.148 44 Y CB -0.603 37.268 38.460 -0.982 0.000 0.972 44 Y HN 0.122 nan 8.280 nan 0.000 0.504 45 Y N 0.126 120.346 120.300 -0.133 0.000 2.242 45 Y HA -0.126 4.419 4.550 -0.008 0.000 0.291 45 Y C 2.839 178.634 175.900 -0.175 0.000 1.137 45 Y CA 1.748 59.717 58.100 -0.218 0.000 1.181 45 Y CB -0.703 37.754 38.460 -0.005 0.000 0.989 45 Y HN 0.084 nan 8.280 nan 0.000 0.527 46 R N 0.471 121.003 120.500 0.053 0.000 2.096 46 R HA -0.196 4.140 4.340 -0.008 0.000 0.235 46 R C 1.963 178.246 176.300 -0.028 0.000 1.127 46 R CA 1.667 57.772 56.100 0.009 0.000 0.968 46 R CB -0.167 30.145 30.300 0.019 0.000 0.861 46 R HN 0.423 nan 8.270 nan 0.000 0.440 47 Q N -0.412 119.351 119.800 -0.062 0.000 2.291 47 Q HA -0.129 4.207 4.340 -0.008 0.000 0.206 47 Q C 1.119 177.084 176.000 -0.058 0.000 0.976 47 Q CA 1.204 56.972 55.803 -0.059 0.000 0.875 47 Q CB 0.154 28.847 28.738 -0.075 0.000 0.927 47 Q HN 0.293 nan 8.270 nan 0.000 0.450 48 R N -0.553 119.883 120.500 -0.106 0.000 2.507 48 R HA 0.266 4.601 4.340 -0.008 0.000 0.298 48 R C 1.244 177.516 176.300 -0.048 0.000 0.999 48 R CA 0.118 56.179 56.100 -0.065 0.000 1.082 48 R CB 0.486 30.653 30.300 -0.222 0.000 1.246 48 R HN 0.066 nan 8.270 nan 0.000 0.553 49 A N 0.952 123.754 122.820 -0.029 0.000 2.216 49 A HA -0.119 4.196 4.320 -0.008 0.000 0.214 49 A C 1.974 179.563 177.584 0.007 0.000 1.160 49 A CA 1.423 53.447 52.037 -0.022 0.000 0.725 49 A CB -0.214 18.777 19.000 -0.015 0.000 0.784 49 A HN 0.352 nan 8.150 nan 0.000 0.472 50 S N -0.404 115.321 115.700 0.042 0.000 2.562 50 S HA 0.446 4.911 4.470 -0.008 0.000 0.221 50 S C 1.007 175.673 174.600 0.111 0.000 0.975 50 S CA 0.296 58.538 58.200 0.070 0.000 0.918 50 S CB -0.631 62.614 63.200 0.074 0.000 0.772 50 S HN 0.853 nan 8.310 nan 0.000 0.531 51 A N 1.190 124.076 122.820 0.110 0.000 2.520 51 A HA 0.552 4.868 4.320 -0.008 0.000 0.235 51 A C 1.630 179.261 177.584 0.078 0.000 1.065 51 A CA 0.092 52.218 52.037 0.149 0.000 0.764 51 A CB -0.474 18.486 19.000 -0.067 0.000 1.002 51 A HN 0.430 nan 8.150 nan 0.000 0.502 52 G N 0.106 109.018 108.800 0.186 0.000 2.442 52 G HA2 0.152 4.108 3.960 -0.008 0.000 0.219 52 G HA3 0.152 4.108 3.960 -0.008 0.000 0.219 52 G C 0.306 175.056 174.900 -0.250 0.000 1.141 52 G CA 1.691 46.881 45.100 0.150 0.000 0.763 52 G HN 1.201 nan 8.290 nan 0.000 0.554 53 L N -0.776 120.119 121.223 -0.546 0.000 2.565 53 L HA 0.554 4.890 4.340 -0.008 0.000 0.261 53 L C -1.390 175.186 176.870 -0.489 0.000 0.932 53 L CA -0.791 53.613 54.840 -0.726 0.000 0.878 53 L CB 1.862 43.065 42.059 -1.428 0.000 1.333 53 L HN 0.007 nan 8.230 nan 0.000 0.409 54 I N 5.528 125.908 120.570 -0.317 0.000 2.353 54 I HA 0.436 4.602 4.170 -0.008 0.000 0.293 54 I C -0.499 175.506 176.117 -0.186 0.000 0.992 54 I CA -0.421 60.734 61.300 -0.241 0.000 1.268 54 I CB 1.413 39.316 38.000 -0.161 0.000 1.387 54 I HN 0.491 nan 8.210 nan 0.000 0.478 55 I N 5.711 126.200 120.570 -0.135 0.000 2.355 55 I HA 0.186 4.351 4.170 -0.008 0.000 0.288 55 I C 0.626 176.723 176.117 -0.034 0.000 0.999 55 I CA -0.368 60.879 61.300 -0.087 0.000 1.163 55 I CB 1.705 39.686 38.000 -0.031 0.000 1.316 55 I HN 0.621 nan 8.210 nan 0.000 0.454 56 S N 5.338 120.985 115.700 -0.089 0.000 2.596 56 S HA 0.138 4.604 4.470 -0.008 0.000 0.260 56 S C 0.215 174.841 174.600 0.043 0.000 1.336 56 S CA -0.696 57.509 58.200 0.008 0.000 0.993 56 S CB 0.610 63.685 63.200 -0.208 0.000 0.923 56 S HN 0.678 nan 8.310 nan 0.000 0.567 57 E N 0.813 121.143 120.200 0.216 0.000 2.418 57 E HA 0.343 4.689 4.350 -0.008 0.000 0.261 57 E C 0.229 176.734 176.600 -0.159 0.000 1.070 57 E CA -0.444 55.992 56.400 0.060 0.000 0.931 57 E CB 0.216 30.020 29.700 0.172 0.000 0.954 57 E HN 0.830 nan 8.360 nan 0.000 0.439 58 A N 2.778 125.332 122.820 -0.444 0.000 2.546 58 A HA 0.164 4.479 4.320 -0.008 0.000 0.243 58 A C -0.162 177.010 177.584 -0.687 0.000 1.063 58 A CA 0.226 51.736 52.037 -0.877 0.000 0.757 58 A CB -0.003 17.852 19.000 -1.908 0.000 0.991 58 A HN 0.588 nan 8.150 nan 0.000 0.503 59 T N 3.283 117.596 114.554 -0.402 0.000 2.848 59 T HA 0.414 4.759 4.350 -0.008 0.000 0.285 59 T C -0.408 174.505 174.700 0.356 0.000 0.995 59 T CA -0.382 61.752 62.100 0.058 0.000 0.970 59 T CB 1.322 70.195 68.868 0.008 0.000 0.976 59 T HN 0.702 nan 8.240 nan 0.000 0.441 60 Q N 1.942 122.042 119.800 0.500 0.000 2.300 60 Q HA 0.183 4.518 4.340 -0.008 0.000 0.280 60 Q C 1.504 177.642 176.000 0.229 0.000 1.033 60 Q CA 0.042 56.067 55.803 0.370 0.000 0.903 60 Q CB 0.313 29.223 28.738 0.286 0.000 1.195 60 Q HN 0.777 nan 8.270 nan 0.000 0.386 61 I N -1.497 119.090 120.570 0.029 0.000 3.419 61 I HA 0.137 4.302 4.170 -0.008 0.000 0.286 61 I C 0.244 176.321 176.117 -0.068 0.000 1.268 61 I CA 0.047 61.305 61.300 -0.071 0.000 1.414 61 I CB 0.151 37.914 38.000 -0.394 0.000 1.074 61 I HN 0.456 nan 8.210 nan 0.000 0.457 62 S N -0.552 115.049 115.700 -0.165 0.000 2.636 62 S HA 0.687 5.152 4.470 -0.008 0.000 0.268 62 S C 0.432 174.707 174.600 -0.542 0.000 1.159 62 S CA -0.324 57.581 58.200 -0.492 0.000 0.815 62 S CB 1.333 64.339 63.200 -0.323 0.000 1.130 62 S HN 0.089 nan 8.310 nan 0.000 0.471 63 A N 0.553 122.989 122.820 -0.640 0.000 1.898 63 A HA -0.046 4.270 4.320 -0.008 0.000 0.216 63 A C 2.079 179.537 177.584 -0.210 0.000 1.181 63 A CA 1.787 53.652 52.037 -0.286 0.000 0.620 63 A CB -1.143 17.743 19.000 -0.189 0.000 0.819 63 A HN 0.876 nan 8.150 nan 0.000 0.442 64 Q N -0.468 119.191 119.800 -0.234 0.000 2.226 64 Q HA -0.123 4.212 4.340 -0.008 0.000 0.204 64 Q C 1.984 177.730 176.000 -0.424 0.000 0.975 64 Q CA 1.271 56.951 55.803 -0.205 0.000 0.866 64 Q CB -0.291 28.392 28.738 -0.091 0.000 0.915 64 Q HN 0.617 nan 8.270 nan 0.000 0.440 65 A N 0.967 123.391 122.820 -0.661 0.000 2.121 65 A HA -0.077 4.238 4.320 -0.008 0.000 0.218 65 A C 1.039 178.247 177.584 -0.627 0.000 1.154 65 A CA 0.296 51.699 52.037 -1.057 0.000 0.679 65 A CB -0.264 18.262 19.000 -0.790 0.000 0.795 65 A HN 0.246 nan 8.150 nan 0.000 0.458 66 K N 0.156 120.365 120.400 -0.318 0.000 2.447 66 K HA 0.237 4.553 4.320 -0.008 0.000 0.281 66 K C 0.908 177.414 176.600 -0.157 0.000 1.031 66 K CA 0.558 56.763 56.287 -0.137 0.000 1.019 66 K CB 0.342 32.839 32.500 -0.005 0.000 0.918 66 K HN 0.146 nan 8.250 nan 0.000 0.476 67 G N 3.480 112.218 108.800 -0.104 0.000 2.815 67 G HA2 0.094 4.049 3.960 -0.008 0.000 0.215 67 G HA3 0.094 4.049 3.960 -0.008 0.000 0.215 67 G C -0.842 173.948 174.900 -0.184 0.000 1.054 67 G CA 0.039 45.041 45.100 -0.163 0.000 0.832 67 G HN 0.533 nan 8.290 nan 0.000 0.557 68 Y N 0.315 120.681 120.300 0.109 0.000 2.442 68 Y HA 0.680 5.226 4.550 -0.006 0.000 0.344 68 Y C 0.252 176.218 175.900 0.110 0.000 0.976 68 Y CA -1.673 56.505 58.100 0.129 0.000 1.040 68 Y CB 1.894 40.472 38.460 0.196 0.000 1.228 68 Y HN 0.107 nan 8.280 nan 0.000 0.451 69 A N 1.339 124.285 122.820 0.210 0.000 2.454 69 A HA 0.498 4.813 4.320 -0.008 0.000 0.260 69 A C 1.220 178.895 177.584 0.151 0.000 1.106 69 A CA 0.839 52.959 52.037 0.139 0.000 0.780 69 A CB -0.806 18.242 19.000 0.080 0.000 1.044 69 A HN 1.602 nan 8.150 nan 0.000 0.498 70 G N 0.907 109.782 108.800 0.125 0.000 2.218 70 G HA2 0.179 4.134 3.960 -0.008 0.000 0.216 70 G HA3 0.179 4.134 3.960 -0.008 0.000 0.216 70 G C 0.542 175.510 174.900 0.113 0.000 0.994 70 G CA 0.141 45.297 45.100 0.093 0.000 0.637 70 G HN 2.095 nan 8.290 nan 0.000 0.505 71 A N 2.102 125.036 122.820 0.191 0.000 2.401 71 A HA 0.717 5.033 4.320 -0.008 0.000 0.259 71 A C -1.304 176.413 177.584 0.222 0.000 1.103 71 A CA -0.637 51.536 52.037 0.227 0.000 0.789 71 A CB 0.654 19.890 19.000 0.393 0.000 1.035 71 A HN 0.271 nan 8.150 nan 0.000 0.491 72 P HA 0.431 nan 4.420 nan 0.000 0.276 72 P C 0.121 177.621 177.300 0.333 0.000 1.252 72 P CA 0.018 63.261 63.100 0.238 0.000 0.802 72 P CB 1.495 33.349 31.700 0.257 0.000 1.035 73 G N -0.083 108.888 108.800 0.284 0.000 2.685 73 G HA2 0.548 4.503 3.960 -0.008 0.000 0.298 73 G HA3 0.548 4.503 3.960 -0.008 0.000 0.298 73 G C -1.450 173.622 174.900 0.286 0.000 1.277 73 G CA -0.583 44.670 45.100 0.254 0.000 0.986 73 G HN 0.493 nan 8.290 nan 0.000 0.487 74 L N -0.003 121.326 121.223 0.176 0.000 2.804 74 L HA 0.418 4.753 4.340 -0.008 0.000 0.294 74 L C 0.422 177.358 176.870 0.110 0.000 1.355 74 L CA -0.570 54.364 54.840 0.157 0.000 0.749 74 L CB -0.371 41.715 42.059 0.045 0.000 1.103 74 L HN 0.815 nan 8.230 nan 0.000 0.542 75 H N -2.906 116.229 119.070 0.108 0.000 3.457 75 H HA 0.535 5.089 4.556 -0.004 0.000 0.255 75 H C 0.498 175.861 175.328 0.058 0.000 1.082 75 H CA 0.324 56.408 56.048 0.059 0.000 1.189 75 H CB 0.002 29.781 29.762 0.028 0.000 1.511 75 H HN 0.226 nan 8.280 nan 0.000 0.527 76 S N -0.030 115.574 115.700 -0.160 0.000 2.638 76 S HA 0.386 4.852 4.470 -0.008 0.000 0.298 76 S C -1.865 172.734 174.600 -0.002 0.000 1.111 76 S CA -1.484 56.701 58.200 -0.025 0.000 1.027 76 S CB 2.639 65.799 63.200 -0.067 0.000 1.064 76 S HN -0.105 nan 8.310 nan 0.000 0.525 77 P HA -0.077 nan 4.420 nan 0.000 0.215 77 P C 0.948 178.256 177.300 0.013 0.000 1.157 77 P CA 1.309 64.421 63.100 0.021 0.000 0.868 77 P CB 0.003 31.715 31.700 0.019 0.000 0.788 78 E N -0.562 119.638 120.200 -0.001 0.000 2.110 78 E HA -0.195 4.151 4.350 -0.008 0.000 0.193 78 E C 2.143 178.731 176.600 -0.021 0.000 0.988 78 E CA 1.223 57.615 56.400 -0.013 0.000 0.804 78 E CB -0.722 28.966 29.700 -0.020 0.000 0.745 78 E HN 0.404 nan 8.360 nan 0.000 0.458 79 Q N -0.112 119.677 119.800 -0.019 0.000 2.083 79 Q HA -0.044 4.291 4.340 -0.008 0.000 0.198 79 Q C 2.255 178.344 176.000 0.148 0.000 0.969 79 Q CA 1.020 56.830 55.803 0.012 0.000 0.838 79 Q CB -0.099 28.642 28.738 0.006 0.000 0.900 79 Q HN 0.315 nan 8.270 nan 0.000 0.436 80 I N 0.757 121.415 120.570 0.147 0.000 2.226 80 I HA -0.295 3.870 4.170 -0.008 0.000 0.245 80 I C 2.415 178.611 176.117 0.131 0.000 1.100 80 I CA 1.010 62.419 61.300 0.182 0.000 1.374 80 I CB -0.415 37.647 38.000 0.102 0.000 1.057 80 I HN 0.180 nan 8.210 nan 0.000 0.413 81 A N 0.696 123.553 122.820 0.062 0.000 1.933 81 A HA -0.160 4.155 4.320 -0.008 0.000 0.218 81 A C 2.531 180.124 177.584 0.016 0.000 1.175 81 A CA 1.890 53.946 52.037 0.030 0.000 0.628 81 A CB -0.765 18.241 19.000 0.009 0.000 0.814 81 A HN 0.444 nan 8.150 nan 0.000 0.444 82 A N -1.498 121.313 122.820 -0.016 0.000 1.873 82 A HA -0.126 4.190 4.320 -0.008 0.000 0.215 82 A C 2.013 179.553 177.584 -0.074 0.000 1.186 82 A CA 1.216 53.197 52.037 -0.094 0.000 0.616 82 A CB -0.909 17.968 19.000 -0.206 0.000 0.823 82 A HN 0.745 nan 8.150 nan 0.000 0.442 83 W N 0.148 121.445 121.300 -0.005 0.000 2.374 83 W HA -0.081 4.573 4.660 -0.010 0.000 0.288 83 W C 2.293 178.707 176.519 -0.175 0.000 1.218 83 W CA 1.253 58.571 57.345 -0.045 0.000 1.245 83 W CB 0.051 29.549 29.460 0.062 0.000 1.126 83 W HN 0.237 nan 8.180 nan 0.000 0.545 84 K N 0.473 120.933 120.400 0.099 0.000 2.103 84 K HA -0.186 4.130 4.320 -0.008 0.000 0.207 84 K C 1.800 178.385 176.600 -0.024 0.000 1.048 84 K CA 1.384 57.667 56.287 -0.006 0.000 0.930 84 K CB -0.182 32.324 32.500 0.009 0.000 0.716 84 K HN 0.150 nan 8.250 nan 0.000 0.444 85 K N 0.437 120.834 120.400 -0.006 0.000 2.103 85 K HA -0.037 4.278 4.320 -0.008 0.000 0.204 85 K C 2.078 178.668 176.600 -0.017 0.000 1.052 85 K CA 0.972 57.251 56.287 -0.012 0.000 0.945 85 K CB -0.019 32.474 32.500 -0.013 0.000 0.722 85 K HN 0.126 nan 8.250 nan 0.000 0.443 86 I N 1.423 121.993 120.570 -0.001 0.000 2.202 86 I HA -0.254 3.912 4.170 -0.008 0.000 0.242 86 I C 2.684 178.742 176.117 -0.098 0.000 1.091 86 I CA 1.619 62.933 61.300 0.023 0.000 1.368 86 I CB -0.743 37.345 38.000 0.147 0.000 1.058 86 I HN 0.322 nan 8.210 nan 0.000 0.410 87 T N -0.674 113.742 114.554 -0.231 0.000 2.821 87 T HA -0.061 4.285 4.350 -0.008 0.000 0.267 87 T C 2.013 176.488 174.700 -0.376 0.000 1.046 87 T CA 0.931 62.756 62.100 -0.459 0.000 1.139 87 T CB -0.432 68.075 68.868 -0.601 0.000 0.871 87 T HN 0.320 nan 8.240 nan 0.000 0.454 88 A N 1.844 124.582 122.820 -0.137 0.000 1.902 88 A HA 0.226 4.541 4.320 -0.008 0.000 0.217 88 A C 2.721 180.288 177.584 -0.029 0.000 1.181 88 A CA 1.709 53.735 52.037 -0.018 0.000 0.623 88 A CB -1.620 17.381 19.000 0.002 0.000 0.818 88 A HN 0.623 nan 8.150 nan 0.000 0.443 89 G N -0.642 108.128 108.800 -0.050 0.000 2.418 89 G HA2 -0.097 3.858 3.960 -0.008 0.000 0.217 89 G HA3 -0.097 3.858 3.960 -0.008 0.000 0.217 89 G C 1.507 176.381 174.900 -0.043 0.000 1.158 89 G CA 1.189 46.275 45.100 -0.024 0.000 0.771 89 G HN 0.313 nan 8.290 nan 0.000 0.545 90 V N 0.480 120.320 119.914 -0.122 0.000 2.343 90 V HA -0.207 3.909 4.120 -0.008 0.000 0.247 90 V C 2.410 178.450 176.094 -0.092 0.000 1.051 90 V CA 2.209 64.421 62.300 -0.147 0.000 1.036 90 V CB -0.791 30.867 31.823 -0.275 0.000 0.654 90 V HN 0.558 nan 8.190 nan 0.000 0.451 91 H N -0.283 118.768 119.070 -0.031 0.000 2.462 91 H HA 0.027 4.578 4.556 -0.008 0.000 0.292 91 H C 2.259 177.578 175.328 -0.016 0.000 1.049 91 H CA 0.877 56.909 56.048 -0.026 0.000 1.334 91 H CB -0.074 29.669 29.762 -0.033 0.000 1.404 91 H HN 0.464 nan 8.280 nan 0.000 0.544 92 A N 0.918 123.793 122.820 0.093 0.000 2.019 92 A HA -0.138 4.178 4.320 -0.008 0.000 0.219 92 A C 1.666 179.274 177.584 0.039 0.000 1.164 92 A CA 1.329 53.398 52.037 0.053 0.000 0.644 92 A CB 0.072 19.090 19.000 0.031 0.000 0.805 92 A HN 0.268 nan 8.150 nan 0.000 0.449 93 E N -0.558 119.663 120.200 0.035 0.000 2.419 93 E HA 0.093 4.438 4.350 -0.008 0.000 0.190 93 E C -0.364 176.256 176.600 0.033 0.000 1.040 93 E CA 0.279 56.695 56.400 0.025 0.000 0.900 93 E CB -0.058 29.650 29.700 0.013 0.000 1.054 93 E HN 0.494 nan 8.360 nan 0.000 0.462 94 D N 0.033 120.464 120.400 0.052 0.000 2.870 94 D HA -0.136 4.499 4.640 -0.008 0.000 0.228 94 D C 0.324 176.659 176.300 0.058 0.000 1.147 94 D CA 1.151 55.183 54.000 0.054 0.000 0.757 94 D CB -0.986 39.834 40.800 0.033 0.000 1.091 94 D HN 0.354 nan 8.370 nan 0.000 0.429 95 G N -0.478 108.364 108.800 0.070 0.000 2.613 95 G HA2 0.804 4.759 3.960 -0.008 0.000 0.303 95 G HA3 0.804 4.759 3.960 -0.008 0.000 0.303 95 G C -0.474 174.480 174.900 0.089 0.000 1.312 95 G CA -0.821 44.303 45.100 0.039 0.000 1.036 95 G HN 0.183 nan 8.290 nan 0.000 0.513 96 R N -1.167 119.338 120.500 0.008 0.000 2.628 96 R HA 0.613 4.948 4.340 -0.008 0.000 0.288 96 R C -1.240 175.023 176.300 -0.061 0.000 0.980 96 R CA -0.539 55.576 56.100 0.026 0.000 0.891 96 R CB 2.584 32.863 30.300 -0.036 0.000 1.188 96 R HN 0.463 nan 8.270 nan 0.000 0.450 97 I N 1.215 121.776 120.570 -0.014 0.000 2.569 97 I HA 0.695 4.860 4.170 -0.008 0.000 0.290 97 I C -1.322 174.865 176.117 0.117 0.000 1.088 97 I CA -0.583 60.701 61.300 -0.027 0.000 1.047 97 I CB 1.815 39.755 38.000 -0.099 0.000 1.237 97 I HN 0.807 nan 8.210 nan 0.000 0.421 98 A N 6.468 129.294 122.820 0.010 0.000 2.337 98 A HA 0.692 5.007 4.320 -0.008 0.000 0.329 98 A C -1.299 176.109 177.584 -0.292 0.000 1.146 98 A CA -0.554 51.455 52.037 -0.046 0.000 0.800 98 A CB 1.792 20.774 19.000 -0.030 0.000 1.220 98 A HN 0.591 nan 8.150 nan 0.000 0.472 99 V N 2.470 121.966 119.914 -0.698 0.000 2.394 99 V HA 0.373 4.488 4.120 -0.008 0.000 0.282 99 V C 0.087 175.861 176.094 -0.532 0.000 1.031 99 V CA -0.432 61.240 62.300 -1.048 0.000 0.881 99 V CB 1.317 31.895 31.823 -2.076 0.000 0.982 99 V HN 0.965 nan 8.190 nan 0.000 0.451 100 Q N 5.952 125.518 119.800 -0.389 0.000 2.294 100 Q HA 0.459 4.794 4.340 -0.008 0.000 0.257 100 Q C -1.347 174.541 176.000 -0.186 0.000 0.955 100 Q CA -0.428 55.234 55.803 -0.235 0.000 0.936 100 Q CB 1.028 29.624 28.738 -0.238 0.000 1.188 100 Q HN 0.793 nan 8.270 nan 0.000 0.420 101 L N 5.880 127.089 121.223 -0.024 0.000 2.295 101 L HA 0.595 4.931 4.340 -0.008 0.000 0.285 101 L C -0.513 176.608 176.870 0.418 0.000 1.035 101 L CA -0.833 54.087 54.840 0.134 0.000 0.806 101 L CB 0.617 42.775 42.059 0.166 0.000 1.214 101 L HN 0.680 nan 8.230 nan 0.000 0.426 102 W N 2.860 124.228 121.300 0.113 0.000 3.047 102 W HA 0.500 5.159 4.660 -0.002 0.000 0.341 102 W C -1.817 174.720 176.519 0.030 0.000 1.225 102 W CA -1.009 56.432 57.345 0.159 0.000 1.150 102 W CB 0.762 30.268 29.460 0.076 0.000 1.470 102 W HN 0.434 nan 8.180 nan 0.000 0.578 103 H N 1.632 120.689 119.070 -0.022 0.000 2.840 103 H HA 0.231 4.780 4.556 -0.012 0.000 0.340 103 H C 0.882 176.002 175.328 -0.347 0.000 1.004 103 H CA 0.459 56.335 56.048 -0.287 0.000 1.288 103 H CB 2.121 31.815 29.762 -0.112 0.000 1.607 103 H HN 0.582 nan 8.280 nan 0.000 0.522 104 T N 1.324 115.553 114.554 -0.541 0.000 3.035 104 T HA 0.132 4.477 4.350 -0.008 0.000 0.268 104 T C 1.403 176.191 174.700 0.147 0.000 1.109 104 T CA 0.854 62.771 62.100 -0.305 0.000 1.119 104 T CB -0.032 68.506 68.868 -0.550 0.000 0.900 104 T HN 0.858 nan 8.240 nan 0.000 0.503 105 G N 3.200 112.186 108.800 0.311 0.000 2.591 105 G HA2 -0.454 3.501 3.960 -0.008 0.000 0.298 105 G HA3 -0.454 3.501 3.960 -0.008 0.000 0.298 105 G C 0.875 175.830 174.900 0.091 0.000 1.195 105 G CA 0.779 46.000 45.100 0.202 0.000 0.989 105 G HN 0.847 nan 8.290 nan 0.000 0.551 106 R N 0.510 121.038 120.500 0.048 0.000 2.316 106 R HA 0.230 4.565 4.340 -0.008 0.000 0.202 106 R C 1.340 177.636 176.300 -0.007 0.000 1.029 106 R CA 1.062 57.165 56.100 0.005 0.000 1.018 106 R CB -0.217 30.073 30.300 -0.018 0.000 0.888 106 R HN 0.478 nan 8.270 nan 0.000 0.471 107 I N 1.909 122.489 120.570 0.016 0.000 2.213 107 I HA 0.119 4.284 4.170 -0.008 0.000 0.295 107 I C -0.105 175.961 176.117 -0.086 0.000 1.172 107 I CA -0.162 61.138 61.300 -0.000 0.000 1.443 107 I CB 0.352 38.419 38.000 0.111 0.000 1.491 107 I HN 0.179 nan 8.210 nan 0.000 0.652 108 S N 3.575 119.219 115.700 -0.093 0.000 2.724 108 S HA 0.515 4.980 4.470 -0.008 0.000 0.278 108 S C -1.659 172.933 174.600 -0.014 0.000 1.190 108 S CA -0.564 57.572 58.200 -0.108 0.000 0.860 108 S CB 1.572 64.718 63.200 -0.091 0.000 1.206 108 S HN 0.619 nan 8.310 nan 0.000 0.507 109 H N -0.149 118.858 119.070 -0.105 0.000 2.894 109 H HA 0.490 5.044 4.556 -0.004 0.000 0.367 109 H C 0.994 176.290 175.328 -0.053 0.000 1.144 109 H CA 0.192 56.197 56.048 -0.072 0.000 1.180 109 H CB 1.925 31.644 29.762 -0.070 0.000 1.758 109 H HN 0.532 nan 8.280 nan 0.000 0.541 110 S N 1.723 117.167 115.700 -0.428 0.000 2.400 110 S HA -0.228 4.238 4.470 -0.008 0.000 0.232 110 S C 1.996 176.548 174.600 -0.081 0.000 1.025 110 S CA 1.367 59.429 58.200 -0.229 0.000 0.993 110 S CB -0.579 62.467 63.200 -0.257 0.000 0.808 110 S HN 0.633 nan 8.310 nan 0.000 0.478 111 S N 2.486 118.217 115.700 0.051 0.000 2.469 111 S HA 0.017 4.482 4.470 -0.008 0.000 0.238 111 S C 1.636 176.294 174.600 0.097 0.000 0.998 111 S CA 0.783 59.071 58.200 0.146 0.000 0.957 111 S CB -1.009 62.359 63.200 0.281 0.000 0.764 111 S HN 0.916 nan 8.310 nan 0.000 0.514 112 I N -2.888 117.734 120.570 0.087 0.000 4.025 112 I HA 0.368 4.533 4.170 -0.008 0.000 0.336 112 I C 0.048 176.174 176.117 0.015 0.000 1.390 112 I CA -0.671 60.658 61.300 0.050 0.000 1.099 112 I CB 0.063 38.096 38.000 0.055 0.000 1.049 112 I HN 0.046 nan 8.210 nan 0.000 0.394 113 Q N 2.456 122.253 119.800 -0.005 0.000 2.221 113 Q HA 0.474 4.809 4.340 -0.008 0.000 0.242 113 Q C -2.385 173.602 176.000 -0.022 0.000 0.940 113 Q CA -1.747 54.039 55.803 -0.028 0.000 0.896 113 Q CB 0.932 29.644 28.738 -0.043 0.000 1.226 113 Q HN 0.056 nan 8.270 nan 0.000 0.463 114 P HA 0.023 nan 4.420 nan 0.000 0.264 114 P C 0.418 177.707 177.300 -0.019 0.000 1.193 114 P CA 0.894 63.980 63.100 -0.023 0.000 0.763 114 P CB 0.300 31.980 31.700 -0.034 0.000 0.810 115 G N 3.099 111.892 108.800 -0.012 0.000 2.196 115 G HA2 -0.211 3.745 3.960 -0.008 0.000 0.268 115 G HA3 -0.211 3.745 3.960 -0.008 0.000 0.268 115 G C 0.896 175.787 174.900 -0.014 0.000 0.975 115 G CA 0.565 45.658 45.100 -0.011 0.000 0.648 115 G HN 1.071 nan 8.290 nan 0.000 0.538 116 G N -1.596 107.195 108.800 -0.016 0.000 2.198 116 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.260 116 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.260 116 G C 0.365 175.240 174.900 -0.041 0.000 1.025 116 G CA 1.302 46.389 45.100 -0.022 0.000 0.769 116 G HN 1.030 nan 8.290 nan 0.000 0.507 117 Q N -0.462 119.314 119.800 -0.041 0.000 2.171 117 Q HA 0.729 5.064 4.340 -0.008 0.000 0.217 117 Q C 0.785 176.747 176.000 -0.064 0.000 0.995 117 Q CA 0.013 55.787 55.803 -0.048 0.000 0.979 117 Q CB 0.731 29.448 28.738 -0.034 0.000 1.152 117 Q HN 0.863 nan 8.270 nan 0.000 0.525 118 A N 2.361 125.144 122.820 -0.062 0.000 2.462 118 A HA 0.372 4.687 4.320 -0.008 0.000 0.243 118 A C -1.895 175.659 177.584 -0.050 0.000 1.076 118 A CA -0.784 51.211 52.037 -0.069 0.000 0.773 118 A CB -0.633 18.331 19.000 -0.060 0.000 1.010 118 A HN 0.406 nan 8.150 nan 0.000 0.493 119 P HA 0.349 nan 4.420 nan 0.000 0.275 119 P C -0.233 177.067 177.300 -0.001 0.000 1.266 119 P CA -0.082 63.005 63.100 -0.020 0.000 0.793 119 P CB 0.725 32.408 31.700 -0.028 0.000 1.074 120 V N -3.338 116.599 119.914 0.039 0.000 2.994 120 V HA 0.908 5.023 4.120 -0.008 0.000 0.318 120 V C -0.138 175.970 176.094 0.024 0.000 1.085 120 V CA -0.561 61.755 62.300 0.027 0.000 0.998 120 V CB 1.210 33.051 31.823 0.032 0.000 1.063 120 V HN 0.832 nan 8.190 nan 0.000 0.447 121 S N 0.438 116.138 115.700 -0.000 0.000 2.724 121 S HA 0.720 5.185 4.470 -0.008 0.000 0.278 121 S C 0.858 175.396 174.600 -0.103 0.000 1.190 121 S CA 0.237 58.428 58.200 -0.015 0.000 0.860 121 S CB 0.993 64.162 63.200 -0.051 0.000 1.206 121 S HN 1.830 nan 8.310 nan 0.000 0.507 122 A N 0.761 123.358 122.820 -0.372 0.000 1.930 122 A HA 0.408 4.723 4.320 -0.008 0.000 0.217 122 A C 0.897 178.251 177.584 -0.384 0.000 1.175 122 A CA 1.359 52.898 52.037 -0.830 0.000 0.627 122 A CB -0.561 17.622 19.000 -1.361 0.000 0.815 122 A HN 0.685 nan 8.150 nan 0.000 0.443 123 S N -3.050 112.499 115.700 -0.250 0.000 2.661 123 S HA 0.619 5.085 4.470 -0.008 0.000 0.285 123 S C -0.292 174.246 174.600 -0.103 0.000 1.138 123 S CA -0.076 58.032 58.200 -0.153 0.000 0.855 123 S CB 1.821 64.936 63.200 -0.142 0.000 1.136 123 S HN 0.711 nan 8.310 nan 0.000 0.484 124 A N 1.801 124.575 122.820 -0.076 0.000 3.126 124 A HA 0.582 4.897 4.320 -0.008 0.000 0.268 124 A C -0.644 176.908 177.584 -0.054 0.000 1.605 124 A CA -0.133 51.870 52.037 -0.058 0.000 1.305 124 A CB -1.011 17.961 19.000 -0.046 0.000 1.160 124 A HN 0.568 nan 8.150 nan 0.000 0.609 125 L N 0.731 121.918 121.223 -0.060 0.000 2.381 125 L HA 0.342 4.678 4.340 -0.008 0.000 0.274 125 L C 0.103 176.945 176.870 -0.047 0.000 0.988 125 L CA -0.722 54.086 54.840 -0.053 0.000 0.824 125 L CB 1.873 43.896 42.059 -0.061 0.000 1.263 125 L HN 0.554 nan 8.230 nan 0.000 0.410 126 N N 1.132 119.810 118.700 -0.038 0.000 2.492 126 N HA 0.155 4.891 4.740 -0.008 0.000 0.260 126 N C 0.977 176.469 175.510 -0.031 0.000 1.215 126 N CA 0.447 53.478 53.050 -0.032 0.000 0.923 126 N CB 1.501 39.974 38.487 -0.024 0.000 1.092 126 N HN 0.779 nan 8.380 nan 0.000 0.448 127 A N 3.177 125.981 122.820 -0.028 0.000 2.119 127 A HA -0.078 4.237 4.320 -0.008 0.000 0.217 127 A C 0.436 178.010 177.584 -0.017 0.000 1.153 127 A CA 0.484 52.505 52.037 -0.027 0.000 0.692 127 A CB -0.352 18.633 19.000 -0.026 0.000 0.799 127 A HN 0.917 nan 8.150 nan 0.000 0.458 128 N N -0.601 118.092 118.700 -0.012 0.000 2.727 128 N HA -0.135 4.600 4.740 -0.008 0.000 0.249 128 N C 0.105 175.617 175.510 0.003 0.000 1.048 128 N CA 1.486 54.533 53.050 -0.005 0.000 0.714 128 N CB -1.618 36.865 38.487 -0.008 0.000 0.959 128 N HN 0.649 nan 8.380 nan 0.000 0.544 129 T N -1.523 113.034 114.554 0.006 0.000 2.572 129 T HA 0.699 5.044 4.350 -0.008 0.000 0.274 129 T C -0.774 173.934 174.700 0.015 0.000 0.949 129 T CA -0.482 61.628 62.100 0.017 0.000 1.126 129 T CB 1.424 70.309 68.868 0.028 0.000 1.478 129 T HN 0.187 nan 8.240 nan 0.000 0.492 130 R N 0.005 120.518 120.500 0.022 0.000 2.837 130 R HA 0.726 5.061 4.340 -0.008 0.000 0.271 130 R C -0.922 175.369 176.300 -0.016 0.000 0.993 130 R CA -0.689 55.413 56.100 0.003 0.000 0.931 130 R CB 2.047 32.353 30.300 0.010 0.000 1.206 130 R HN 0.630 nan 8.270 nan 0.000 0.474 131 T N -1.237 113.266 114.554 -0.086 0.000 2.773 131 T HA 0.499 4.844 4.350 -0.008 0.000 0.278 131 T C -1.108 173.529 174.700 -0.104 0.000 1.011 131 T CA -0.523 61.436 62.100 -0.234 0.000 1.014 131 T CB 1.575 70.173 68.868 -0.450 0.000 1.293 131 T HN 0.339 nan 8.240 nan 0.000 0.554 132 S N 0.915 116.588 115.700 -0.045 0.000 2.519 132 S HA 0.759 5.224 4.470 -0.008 0.000 0.309 132 S C -0.907 173.712 174.600 0.031 0.000 1.100 132 S CA -0.746 57.487 58.200 0.055 0.000 1.059 132 S CB 0.008 63.304 63.200 0.160 0.000 1.008 132 S HN 0.538 nan 8.310 nan 0.000 0.478 133 L N 3.474 124.684 121.223 -0.022 0.000 2.267 133 L HA 0.717 5.052 4.340 -0.008 0.000 0.264 133 L C 0.108 176.978 176.870 -0.001 0.000 1.021 133 L CA -1.289 53.535 54.840 -0.028 0.000 0.861 133 L CB 1.365 43.359 42.059 -0.109 0.000 1.443 133 L HN 0.490 nan 8.230 nan 0.000 0.475 134 R N -0.008 120.492 120.500 -0.000 0.000 2.599 134 R HA 0.303 4.638 4.340 -0.008 0.000 0.295 134 R C -1.335 174.962 176.300 -0.004 0.000 0.963 134 R CA -0.790 55.313 56.100 0.007 0.000 0.883 134 R CB 1.956 32.266 30.300 0.017 0.000 1.171 134 R HN 0.638 nan 8.270 nan 0.000 0.450 135 D N 0.824 121.223 120.400 -0.003 0.000 2.440 135 D HA -0.067 4.568 4.640 -0.008 0.000 0.269 135 D C 0.971 177.270 176.300 -0.001 0.000 1.249 135 D CA -0.467 53.530 54.000 -0.005 0.000 1.055 135 D CB 0.455 41.252 40.800 -0.005 0.000 1.104 135 D HN 0.522 nan 8.370 nan 0.000 0.561 136 E N -0.321 119.879 120.200 -0.001 0.000 2.333 136 E HA -0.224 4.122 4.350 -0.008 0.000 0.198 136 E C 0.254 176.855 176.600 0.001 0.000 1.007 136 E CA 0.837 57.238 56.400 0.001 0.000 0.845 136 E CB -0.511 29.190 29.700 0.001 0.000 0.766 136 E HN 0.382 nan 8.360 nan 0.000 0.507 137 N N 0.367 119.068 118.700 0.001 0.000 2.236 137 N HA 0.087 4.822 4.740 -0.008 0.000 0.196 137 N C 0.947 176.457 175.510 0.001 0.000 1.114 137 N CA 0.826 53.876 53.050 0.001 0.000 0.859 137 N CB 1.188 39.676 38.487 0.001 0.000 0.982 137 N HN 0.435 nan 8.380 nan 0.000 0.493 138 G N 0.922 109.724 108.800 0.002 0.000 2.157 138 G HA2 -0.239 3.717 3.960 -0.008 0.000 0.248 138 G HA3 -0.239 3.717 3.960 -0.008 0.000 0.248 138 G C -0.155 174.748 174.900 0.005 0.000 0.979 138 G CA -0.358 44.744 45.100 0.003 0.000 0.650 138 G HN 0.259 nan 8.290 nan 0.000 0.529 139 N N 0.894 119.598 118.700 0.007 0.000 2.518 139 N HA 0.576 5.311 4.740 -0.008 0.000 0.283 139 N C 0.573 176.095 175.510 0.019 0.000 1.119 139 N CA 0.486 53.543 53.050 0.013 0.000 0.983 139 N CB 1.458 39.951 38.487 0.011 0.000 1.139 139 N HN 0.651 nan 8.380 nan 0.000 0.465 140 A N 2.234 125.075 122.820 0.034 0.000 2.477 140 A HA 0.419 4.734 4.320 -0.008 0.000 0.246 140 A C 0.428 178.030 177.584 0.031 0.000 1.078 140 A CA -0.093 51.971 52.037 0.045 0.000 0.770 140 A CB -0.385 18.664 19.000 0.083 0.000 1.011 140 A HN 0.726 nan 8.150 nan 0.000 0.494 141 I N -0.222 120.356 120.570 0.014 0.000 2.656 141 I HA 0.569 4.734 4.170 -0.008 0.000 0.292 141 I C -0.487 175.619 176.117 -0.018 0.000 1.144 141 I CA -1.166 60.133 61.300 -0.002 0.000 1.038 141 I CB 1.887 39.876 38.000 -0.018 0.000 1.244 141 I HN 0.399 nan 8.210 nan 0.000 0.420 142 R N 3.637 124.128 120.500 -0.015 0.000 2.390 142 R HA 0.669 5.005 4.340 -0.008 0.000 0.291 142 R C -0.785 175.487 176.300 -0.047 0.000 1.070 142 R CA -0.641 55.445 56.100 -0.023 0.000 1.014 142 R CB 1.961 32.260 30.300 -0.002 0.000 1.007 142 R HN 0.641 nan 8.270 nan 0.000 0.466 143 V N 2.726 122.595 119.914 -0.075 0.000 2.888 143 V HA 0.213 4.328 4.120 -0.008 0.000 0.309 143 V C -0.991 175.070 176.094 -0.055 0.000 1.114 143 V CA -0.966 61.273 62.300 -0.101 0.000 0.940 143 V CB 2.547 34.224 31.823 -0.243 0.000 1.021 143 V HN 0.660 nan 8.190 nan 0.000 0.426 144 D N 3.325 123.720 120.400 -0.009 0.000 2.443 144 D HA 0.220 4.856 4.640 -0.008 0.000 0.239 144 D C 0.451 176.800 176.300 0.082 0.000 1.136 144 D CA 0.474 54.491 54.000 0.028 0.000 0.879 144 D CB 1.250 42.069 40.800 0.033 0.000 1.195 144 D HN 0.860 nan 8.370 nan 0.000 0.443 145 T N -0.646 113.937 114.554 0.048 0.000 2.926 145 T HA 0.212 4.557 4.350 -0.008 0.000 0.307 145 T C 0.435 175.158 174.700 0.038 0.000 1.059 145 T CA -0.655 61.474 62.100 0.049 0.000 1.122 145 T CB 0.489 69.357 68.868 -0.001 0.000 0.972 145 T HN 0.122 nan 8.240 nan 0.000 0.545 146 T N 3.051 117.602 114.554 -0.005 0.000 2.869 146 T HA 0.293 4.638 4.350 -0.008 0.000 0.295 146 T C 0.576 175.238 174.700 -0.062 0.000 0.987 146 T CA -0.464 61.584 62.100 -0.086 0.000 1.109 146 T CB 0.577 69.315 68.868 -0.218 0.000 0.932 146 T HN 0.753 nan 8.240 nan 0.000 0.518 147 T N 6.844 121.364 114.554 -0.057 0.000 2.867 147 T HA 0.182 4.527 4.350 -0.008 0.000 0.297 147 T C -1.760 172.909 174.700 -0.051 0.000 0.989 147 T CA -0.684 61.388 62.100 -0.047 0.000 1.159 147 T CB 0.238 69.081 68.868 -0.042 0.000 0.928 147 T HN 0.445 nan 8.240 nan 0.000 0.538 148 P HA 0.298 nan 4.420 nan 0.000 0.278 148 P C -0.566 176.710 177.300 -0.040 0.000 1.266 148 P CA -0.842 62.233 63.100 -0.040 0.000 0.807 148 P CB 1.066 32.746 31.700 -0.034 0.000 1.094 149 R N 0.481 120.961 120.500 -0.033 0.000 2.532 149 R HA 0.615 4.950 4.340 -0.008 0.000 0.295 149 R C -0.536 175.745 176.300 -0.033 0.000 0.968 149 R CA -0.743 55.338 56.100 -0.031 0.000 0.916 149 R CB 0.988 31.273 30.300 -0.025 0.000 1.124 149 R HN 0.544 nan 8.270 nan 0.000 0.463 150 A N 5.266 128.063 122.820 -0.039 0.000 2.409 150 A HA 0.250 4.565 4.320 -0.008 0.000 0.262 150 A C 0.043 177.612 177.584 -0.025 0.000 1.113 150 A CA -0.485 51.523 52.037 -0.047 0.000 0.790 150 A CB 0.198 19.164 19.000 -0.056 0.000 1.046 150 A HN 0.774 nan 8.150 nan 0.000 0.496 151 L N 2.650 123.868 121.223 -0.008 0.000 2.490 151 L HA 0.057 4.392 4.340 -0.008 0.000 0.274 151 L C 0.811 177.684 176.870 0.006 0.000 1.201 151 L CA 0.239 55.086 54.840 0.012 0.000 0.869 151 L CB 0.304 42.399 42.059 0.059 0.000 1.123 151 L HN 0.728 nan 8.230 nan 0.000 0.484 152 E N 1.985 122.184 120.200 -0.002 0.000 2.349 152 E HA 0.019 4.364 4.350 -0.008 0.000 0.265 152 E C 0.686 177.285 176.600 -0.002 0.000 1.064 152 E CA -0.719 55.682 56.400 0.002 0.000 0.886 152 E CB 1.319 31.020 29.700 0.000 0.000 1.036 152 E HN 0.413 nan 8.360 nan 0.000 0.413 153 L N 2.700 123.933 121.223 0.016 0.000 2.051 153 L HA -0.243 4.092 4.340 -0.008 0.000 0.214 153 L C 1.614 178.484 176.870 -0.000 0.000 1.076 153 L CA 2.363 57.217 54.840 0.023 0.000 0.758 153 L CB -0.573 41.530 42.059 0.073 0.000 0.890 153 L HN 0.651 nan 8.230 nan 0.000 0.433 154 D N -1.864 118.540 120.400 0.007 0.000 2.378 154 D HA -0.157 4.478 4.640 -0.008 0.000 0.227 154 D C 1.537 177.829 176.300 -0.013 0.000 1.012 154 D CA 0.774 54.776 54.000 0.004 0.000 0.905 154 D CB -0.408 40.398 40.800 0.010 0.000 0.895 154 D HN 0.551 nan 8.370 nan 0.000 0.532 155 E N -0.336 119.848 120.200 -0.028 0.000 2.447 155 E HA 0.049 4.395 4.350 -0.008 0.000 0.195 155 E C 1.668 178.227 176.600 -0.067 0.000 1.028 155 E CA -0.234 56.145 56.400 -0.035 0.000 0.876 155 E CB 0.310 29.994 29.700 -0.026 0.000 0.885 155 E HN 0.235 nan 8.360 nan 0.000 0.500 156 I N 1.305 121.806 120.570 -0.116 0.000 2.179 156 I HA -0.145 4.020 4.170 -0.008 0.000 0.242 156 I C -0.674 175.371 176.117 -0.120 0.000 1.088 156 I CA 1.200 62.376 61.300 -0.208 0.000 1.357 156 I CB -2.152 35.587 38.000 -0.435 0.000 1.051 156 I HN 0.009 nan 8.210 nan 0.000 0.409 157 P HA -0.108 nan 4.420 nan 0.000 0.218 157 P C 1.752 179.050 177.300 -0.003 0.000 1.148 157 P CA 1.633 64.727 63.100 -0.011 0.000 0.822 157 P CB -0.209 31.496 31.700 0.008 0.000 0.784 158 G N -0.204 108.588 108.800 -0.012 0.000 2.422 158 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.218 158 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.218 158 G C 1.404 176.308 174.900 0.007 0.000 1.146 158 G CA 0.453 45.551 45.100 -0.003 0.000 0.769 158 G HN 0.143 nan 8.290 nan 0.000 0.547 159 I N 0.939 121.505 120.570 -0.006 0.000 2.202 159 I HA -0.102 4.064 4.170 -0.008 0.000 0.242 159 I C 2.966 179.173 176.117 0.151 0.000 1.091 159 I CA 0.707 62.024 61.300 0.029 0.000 1.368 159 I CB -1.193 36.778 38.000 -0.049 0.000 1.058 159 I HN 0.033 nan 8.210 nan 0.000 0.410 160 V N 1.511 121.488 119.914 0.105 0.000 2.343 160 V HA -0.288 3.828 4.120 -0.008 0.000 0.247 160 V C 2.320 178.507 176.094 0.156 0.000 1.051 160 V CA 2.229 64.616 62.300 0.145 0.000 1.036 160 V CB -1.060 30.794 31.823 0.052 0.000 0.654 160 V HN 0.437 nan 8.190 nan 0.000 0.451 161 N N 0.310 119.063 118.700 0.089 0.000 2.223 161 N HA -0.178 4.558 4.740 -0.008 0.000 0.185 161 N C 1.460 177.013 175.510 0.071 0.000 1.016 161 N CA 1.498 54.590 53.050 0.071 0.000 0.863 161 N CB -0.193 38.317 38.487 0.039 0.000 0.983 161 N HN 0.443 nan 8.380 nan 0.000 0.429 162 D N -0.699 119.731 120.400 0.049 0.000 2.144 162 D HA -0.107 4.528 4.640 -0.008 0.000 0.200 162 D C 1.457 177.745 176.300 -0.019 0.000 0.978 162 D CA 0.760 54.749 54.000 -0.018 0.000 0.833 162 D CB -0.325 40.420 40.800 -0.092 0.000 0.961 162 D HN 0.302 nan 8.370 nan 0.000 0.470 163 F N 1.147 121.121 119.950 0.039 0.000 2.146 163 F HA -0.046 4.477 4.527 -0.007 0.000 0.298 163 F C 2.541 178.364 175.800 0.038 0.000 1.096 163 F CA 0.859 58.885 58.000 0.043 0.000 1.275 163 F CB -0.224 38.794 39.000 0.031 0.000 1.008 163 F HN -0.163 nan 8.300 nan 0.000 0.480 164 R N 0.210 120.844 120.500 0.224 0.000 2.083 164 R HA -0.259 4.076 4.340 -0.008 0.000 0.237 164 R C 2.260 178.618 176.300 0.097 0.000 1.137 164 R CA 1.973 58.156 56.100 0.138 0.000 0.951 164 R CB -0.421 29.939 30.300 0.099 0.000 0.851 164 R HN 0.212 nan 8.270 nan 0.000 0.434 165 Q N 0.274 120.118 119.800 0.073 0.000 2.119 165 Q HA -0.053 4.282 4.340 -0.008 0.000 0.201 165 Q C 1.818 177.846 176.000 0.047 0.000 0.972 165 Q CA 2.102 57.933 55.803 0.047 0.000 0.847 165 Q CB -0.296 28.465 28.738 0.038 0.000 0.903 165 Q HN 0.458 nan 8.270 nan 0.000 0.433 166 A N -0.677 122.176 122.820 0.055 0.000 1.933 166 A HA -0.114 4.202 4.320 -0.008 0.000 0.218 166 A C 2.236 179.848 177.584 0.048 0.000 1.175 166 A CA 1.584 53.650 52.037 0.047 0.000 0.628 166 A CB -0.683 18.332 19.000 0.025 0.000 0.814 166 A HN 0.274 nan 8.150 nan 0.000 0.444 167 V N -0.380 119.586 119.914 0.087 0.000 2.453 167 V HA -0.184 3.932 4.120 -0.008 0.000 0.247 167 V C 3.009 179.116 176.094 0.022 0.000 1.048 167 V CA 1.694 64.062 62.300 0.113 0.000 1.049 167 V CB -1.015 30.920 31.823 0.188 0.000 0.672 167 V HN 0.608 nan 8.190 nan 0.000 0.457 168 A N 0.518 123.330 122.820 -0.013 0.000 1.902 168 A HA -0.214 4.102 4.320 -0.008 0.000 0.217 168 A C 2.050 179.566 177.584 -0.113 0.000 1.181 168 A CA 2.004 53.979 52.037 -0.103 0.000 0.623 168 A CB -0.623 18.346 19.000 -0.052 0.000 0.818 168 A HN 0.582 nan 8.150 nan 0.000 0.443 169 N N 0.602 119.281 118.700 -0.034 0.000 2.120 169 N HA -0.087 4.648 4.740 -0.008 0.000 0.188 169 N C 1.856 177.374 175.510 0.013 0.000 1.024 169 N CA 1.581 54.629 53.050 -0.003 0.000 0.852 169 N CB -0.648 37.863 38.487 0.040 0.000 1.003 169 N HN 0.462 nan 8.380 nan 0.000 0.424 170 A N 1.245 124.079 122.820 0.023 0.000 1.902 170 A HA -0.159 4.157 4.320 -0.008 0.000 0.217 170 A C 2.267 179.913 177.584 0.103 0.000 1.181 170 A CA 1.467 53.590 52.037 0.144 0.000 0.623 170 A CB -0.520 18.519 19.000 0.065 0.000 0.818 170 A HN 0.269 nan 8.150 nan 0.000 0.443 171 R N -0.275 120.071 120.500 -0.258 0.000 2.073 171 R HA -0.189 4.147 4.340 -0.008 0.000 0.234 171 R C 2.216 178.341 176.300 -0.293 0.000 1.134 171 R CA 1.883 57.578 56.100 -0.674 0.000 0.952 171 R CB -0.303 29.215 30.300 -1.305 0.000 0.850 171 R HN 0.707 nan 8.270 nan 0.000 0.433 172 E N -0.254 119.829 120.200 -0.194 0.000 2.106 172 E HA -0.141 4.205 4.350 -0.008 0.000 0.192 172 E C 1.501 178.074 176.600 -0.045 0.000 0.984 172 E CA 1.068 57.405 56.400 -0.104 0.000 0.806 172 E CB -0.083 29.575 29.700 -0.070 0.000 0.750 172 E HN 0.483 nan 8.360 nan 0.000 0.458 173 A N 0.002 122.820 122.820 -0.003 0.000 2.216 173 A HA 0.130 4.446 4.320 -0.008 0.000 0.214 173 A C 1.777 179.276 177.584 -0.142 0.000 1.160 173 A CA 1.102 53.132 52.037 -0.011 0.000 0.725 173 A CB -0.614 18.444 19.000 0.096 0.000 0.784 173 A HN 0.534 nan 8.150 nan 0.000 0.472 174 G N -2.493 106.264 108.800 -0.071 0.000 2.157 174 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.239 174 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.239 174 G C -0.019 174.897 174.900 0.027 0.000 0.982 174 G CA -0.030 45.054 45.100 -0.027 0.000 0.650 174 G HN 0.295 nan 8.290 nan 0.000 0.527 175 F N 1.501 121.520 119.950 0.116 0.000 2.506 175 F HA 0.321 4.843 4.527 -0.008 0.000 0.351 175 F C 1.606 177.563 175.800 0.262 0.000 1.136 175 F CA 0.211 58.282 58.000 0.118 0.000 1.298 175 F CB 0.612 39.625 39.000 0.022 0.000 1.145 175 F HN -0.003 nan 8.300 nan 0.000 0.593 176 D N 1.849 122.474 120.400 0.375 0.000 2.213 176 D HA 0.076 4.712 4.640 -0.008 0.000 0.205 176 D C 0.387 176.732 176.300 0.074 0.000 0.961 176 D CA 1.262 55.399 54.000 0.228 0.000 0.853 176 D CB 0.415 41.307 40.800 0.152 0.000 0.967 176 D HN 0.236 nan 8.370 nan 0.000 0.496 177 L N -0.690 120.583 121.223 0.084 0.000 2.630 177 L HA 0.446 4.781 4.340 -0.008 0.000 0.258 177 L C -1.029 175.823 176.870 -0.029 0.000 1.072 177 L CA -0.964 53.830 54.840 -0.077 0.000 0.885 177 L CB 2.763 44.796 42.059 -0.043 0.000 1.502 177 L HN -0.390 nan 8.230 nan 0.000 0.406 178 V N 0.266 120.118 119.914 -0.104 0.000 2.735 178 V HA 0.416 4.531 4.120 -0.008 0.000 0.310 178 V C -0.904 175.096 176.094 -0.157 0.000 1.061 178 V CA -0.517 61.717 62.300 -0.111 0.000 0.913 178 V CB 2.060 33.877 31.823 -0.010 0.000 1.005 178 V HN 0.751 nan 8.190 nan 0.000 0.428 179 E N 3.993 124.113 120.200 -0.134 0.000 2.185 179 E HA 0.509 4.854 4.350 -0.008 0.000 0.261 179 E C -1.322 175.238 176.600 -0.065 0.000 0.879 179 E CA -0.641 55.689 56.400 -0.117 0.000 0.756 179 E CB 1.336 31.040 29.700 0.007 0.000 1.152 179 E HN 0.631 nan 8.360 nan 0.000 0.416 180 L N 4.299 125.480 121.223 -0.070 0.000 2.360 180 L HA 0.136 4.471 4.340 -0.008 0.000 0.276 180 L C 0.438 177.351 176.870 0.071 0.000 1.121 180 L CA -0.439 54.407 54.840 0.011 0.000 0.845 180 L CB 0.285 42.283 42.059 -0.102 0.000 1.143 180 L HN 0.531 nan 8.230 nan 0.000 0.452 181 H N 2.939 122.066 119.070 0.095 0.000 3.118 181 H HA 0.069 4.621 4.556 -0.007 0.000 0.266 181 H C 0.376 175.774 175.328 0.117 0.000 1.465 181 H CA -0.015 56.092 56.048 0.097 0.000 1.460 181 H CB 0.779 30.672 29.762 0.217 0.000 1.661 181 H HN 0.535 nan 8.280 nan 0.000 0.516 182 S N 2.968 118.806 115.700 0.230 0.000 2.537 182 S HA 0.575 5.040 4.470 -0.008 0.000 0.246 182 S C 0.061 174.664 174.600 0.005 0.000 1.036 182 S CA 0.052 58.314 58.200 0.104 0.000 1.041 182 S CB -0.502 62.694 63.200 -0.007 0.000 0.799 182 S HN 0.739 nan 8.310 nan 0.000 0.456 183 A N -0.027 122.857 122.820 0.108 0.000 2.486 183 A HA 0.722 5.037 4.320 -0.008 0.000 0.277 183 A C -0.008 177.639 177.584 0.105 0.000 1.282 183 A CA -0.555 51.350 52.037 -0.220 0.000 0.784 183 A CB 0.111 18.796 19.000 -0.525 0.000 1.350 183 A HN 0.677 nan 8.150 nan 0.000 0.454 184 H N -1.039 118.048 119.070 0.029 0.000 2.781 184 H HA -0.220 4.331 4.556 -0.008 0.000 0.301 184 H C 1.251 176.611 175.328 0.052 0.000 1.124 184 H CA 1.078 57.259 56.048 0.221 0.000 1.154 184 H CB -1.406 28.628 29.762 0.453 0.000 1.355 184 H HN 2.229 nan 8.280 nan 0.000 0.385 185 G N -1.763 107.275 108.800 0.397 0.000 2.148 185 G HA2 -0.361 3.594 3.960 -0.008 0.000 0.254 185 G HA3 -0.361 3.594 3.960 -0.008 0.000 0.254 185 G C 0.003 174.771 174.900 -0.219 0.000 0.981 185 G CA 0.561 45.668 45.100 0.012 0.000 0.670 185 G HN 0.521 nan 8.290 nan 0.000 0.528 186 Y N -1.304 119.117 120.300 0.201 0.000 2.356 186 Y HA 0.578 5.123 4.550 -0.010 0.000 0.341 186 Y C 1.827 177.810 175.900 0.139 0.000 1.343 186 Y CA -0.488 57.679 58.100 0.111 0.000 1.570 186 Y CB -0.209 38.263 38.460 0.019 0.000 1.558 186 Y HN 0.028 nan 8.280 nan 0.000 0.557 187 L N 0.406 121.814 121.223 0.309 0.000 1.991 187 L HA -0.284 4.051 4.340 -0.008 0.000 0.221 187 L C 1.906 178.952 176.870 0.292 0.000 1.079 187 L CA 1.876 56.864 54.840 0.248 0.000 0.778 187 L CB -0.989 41.145 42.059 0.125 0.000 0.893 187 L HN 0.699 nan 8.230 nan 0.000 0.437 188 L N -1.709 119.665 121.223 0.252 0.000 2.046 188 L HA -0.287 4.048 4.340 -0.008 0.000 0.208 188 L C 2.605 179.644 176.870 0.281 0.000 1.077 188 L CA 1.810 56.762 54.840 0.187 0.000 0.747 188 L CB -0.870 41.247 42.059 0.096 0.000 0.896 188 L HN 0.508 nan 8.230 nan 0.000 0.432 189 H N -0.213 118.948 119.070 0.152 0.000 2.423 189 H HA -0.144 4.407 4.556 -0.008 0.000 0.297 189 H C 2.281 177.688 175.328 0.131 0.000 1.075 189 H CA 0.926 57.046 56.048 0.121 0.000 1.342 189 H CB 0.382 30.195 29.762 0.084 0.000 1.395 189 H HN 0.422 nan 8.280 nan 0.000 0.530 190 Q N -0.442 119.458 119.800 0.168 0.000 2.170 190 Q HA -0.152 4.183 4.340 -0.008 0.000 0.203 190 Q C 1.670 177.692 176.000 0.037 0.000 0.976 190 Q CA 1.508 57.334 55.803 0.039 0.000 0.858 190 Q CB 0.055 28.828 28.738 0.058 0.000 0.907 190 Q HN 0.434 nan 8.270 nan 0.000 0.433 191 F N -0.221 119.749 119.950 0.034 0.000 2.234 191 F HA -0.053 4.467 4.527 -0.012 0.000 0.296 191 F C 1.830 177.671 175.800 0.068 0.000 1.089 191 F CA 0.694 58.726 58.000 0.052 0.000 1.343 191 F CB -0.044 39.001 39.000 0.075 0.000 1.040 191 F HN 0.001 nan 8.300 nan 0.000 0.498 192 L N -1.080 120.313 121.223 0.283 0.000 2.083 192 L HA -0.137 4.198 4.340 -0.008 0.000 0.209 192 L C 1.267 178.222 176.870 0.141 0.000 1.083 192 L CA 0.733 55.708 54.840 0.226 0.000 0.752 192 L CB -0.460 41.775 42.059 0.292 0.000 0.899 192 L HN -0.018 nan 8.230 nan 0.000 0.433 193 S N -0.074 115.657 115.700 0.052 0.000 2.489 193 S HA 0.193 4.659 4.470 -0.008 0.000 0.277 193 S C -1.366 173.215 174.600 -0.031 0.000 1.230 193 S CA -1.616 56.571 58.200 -0.022 0.000 1.053 193 S CB 1.033 64.127 63.200 -0.177 0.000 0.955 193 S HN -0.033 nan 8.310 nan 0.000 0.488 194 P HA -0.081 nan 4.420 nan 0.000 0.223 194 P C 1.407 178.681 177.300 -0.043 0.000 1.151 194 P CA 0.887 63.972 63.100 -0.025 0.000 0.787 194 P CB -0.173 31.520 31.700 -0.012 0.000 0.788 195 S N 0.239 115.911 115.700 -0.046 0.000 2.423 195 S HA -0.075 4.390 4.470 -0.008 0.000 0.231 195 S C 1.850 176.408 174.600 -0.070 0.000 1.014 195 S CA 1.427 59.597 58.200 -0.051 0.000 0.965 195 S CB -1.230 61.944 63.200 -0.044 0.000 0.785 195 S HN 0.300 nan 8.310 nan 0.000 0.495 196 S N 0.073 115.718 115.700 -0.093 0.000 2.559 196 S HA 0.330 4.795 4.470 -0.008 0.000 0.226 196 S C 0.078 174.589 174.600 -0.149 0.000 1.000 196 S CA -0.618 57.514 58.200 -0.113 0.000 0.948 196 S CB -0.250 62.875 63.200 -0.124 0.000 0.870 196 S HN 0.416 nan 8.310 nan 0.000 0.497 197 N N 1.882 120.500 118.700 -0.136 0.000 2.531 197 N HA 0.319 5.055 4.740 -0.008 0.000 0.268 197 N C -0.680 174.762 175.510 -0.112 0.000 1.023 197 N CA -0.183 52.763 53.050 -0.174 0.000 0.896 197 N CB 1.587 39.978 38.487 -0.160 0.000 1.233 197 N HN 0.282 nan 8.380 nan 0.000 0.512 198 Q N 1.686 121.418 119.800 -0.112 0.000 2.157 198 Q HA 0.274 4.609 4.340 -0.008 0.000 0.229 198 Q C -0.207 175.756 176.000 -0.060 0.000 0.827 198 Q CA -0.316 55.444 55.803 -0.072 0.000 1.055 198 Q CB 0.987 29.687 28.738 -0.063 0.000 1.157 198 Q HN 0.340 nan 8.270 nan 0.000 0.482 199 R N 0.716 121.173 120.500 -0.071 0.000 2.679 199 R HA 0.033 4.369 4.340 -0.008 0.000 0.268 199 R C 1.070 177.369 176.300 -0.001 0.000 1.044 199 R CA 0.858 56.939 56.100 -0.032 0.000 1.105 199 R CB 0.346 30.640 30.300 -0.011 0.000 0.989 199 R HN 0.129 nan 8.270 nan 0.000 0.447 200 T N -3.133 111.428 114.554 0.012 0.000 3.085 200 T HA 0.038 4.383 4.350 -0.008 0.000 0.264 200 T C 0.144 174.862 174.700 0.029 0.000 1.019 200 T CA -0.420 61.688 62.100 0.013 0.000 0.910 200 T CB -0.171 68.700 68.868 0.005 0.000 1.059 200 T HN 0.646 nan 8.240 nan 0.000 0.542 201 D N 1.262 121.699 120.400 0.061 0.000 2.530 201 D HA 0.082 4.717 4.640 -0.008 0.000 0.282 201 D C 1.503 177.840 176.300 0.062 0.000 1.204 201 D CA -0.729 53.319 54.000 0.080 0.000 1.093 201 D CB 0.279 41.164 40.800 0.141 0.000 1.154 201 D HN 0.084 nan 8.370 nan 0.000 0.593 202 Q N -0.884 118.934 119.800 0.030 0.000 2.515 202 Q HA -0.107 4.228 4.340 -0.008 0.000 0.212 202 Q C 0.159 176.004 176.000 -0.260 0.000 0.970 202 Q CA 0.894 56.623 55.803 -0.123 0.000 0.941 202 Q CB -0.511 28.107 28.738 -0.201 0.000 0.998 202 Q HN 0.614 nan 8.270 nan 0.000 0.518 203 Y N 0.214 120.571 120.300 0.095 0.000 2.507 203 Y HA 0.485 5.033 4.550 -0.003 0.000 0.254 203 Y C 1.045 177.030 175.900 0.142 0.000 1.171 203 Y CA 0.066 58.269 58.100 0.172 0.000 1.238 203 Y CB 1.162 39.806 38.460 0.307 0.000 1.148 203 Y HN 0.187 nan 8.280 nan 0.000 0.525 204 G N -1.816 107.067 108.800 0.139 0.000 2.672 204 G HA2 0.535 4.491 3.960 -0.008 0.000 0.292 204 G HA3 0.535 4.491 3.960 -0.008 0.000 0.292 204 G C 0.124 175.037 174.900 0.021 0.000 1.375 204 G CA -0.186 44.953 45.100 0.065 0.000 0.890 204 G HN 0.339 nan 8.290 nan 0.000 0.476 205 G N 0.054 108.856 108.800 0.004 0.000 3.138 205 G HA2 0.082 4.037 3.960 -0.008 0.000 0.247 205 G HA3 0.082 4.037 3.960 -0.008 0.000 0.247 205 G C 0.991 175.878 174.900 -0.021 0.000 1.642 205 G CA 0.714 45.807 45.100 -0.012 0.000 1.087 205 G HN 2.289 nan 8.290 nan 0.000 0.558 206 S N 0.429 116.107 115.700 -0.037 0.000 2.589 206 S HA 0.445 4.911 4.470 -0.008 0.000 0.265 206 S C 1.524 176.081 174.600 -0.073 0.000 1.342 206 S CA 0.669 58.829 58.200 -0.066 0.000 1.005 206 S CB 1.698 64.845 63.200 -0.089 0.000 0.909 206 S HN 1.984 nan 8.310 nan 0.000 0.555 207 V N 1.291 121.130 119.914 -0.125 0.000 2.490 207 V HA -0.127 3.988 4.120 -0.008 0.000 0.250 207 V C 2.232 178.233 176.094 -0.155 0.000 1.061 207 V CA 2.385 64.609 62.300 -0.127 0.000 1.064 207 V CB -1.152 30.553 31.823 -0.197 0.000 0.670 207 V HN 0.943 nan 8.190 nan 0.000 0.461 208 E N 0.630 120.665 120.200 -0.274 0.000 2.077 208 E HA -0.172 4.174 4.350 -0.008 0.000 0.193 208 E C 2.057 178.647 176.600 -0.017 0.000 0.989 208 E CA 1.736 58.043 56.400 -0.154 0.000 0.800 208 E CB -0.329 29.276 29.700 -0.158 0.000 0.746 208 E HN 0.599 nan 8.360 nan 0.000 0.452 209 N N 0.177 118.851 118.700 -0.044 0.000 2.171 209 N HA -0.053 4.683 4.740 -0.008 0.000 0.184 209 N C 1.542 177.085 175.510 0.055 0.000 1.021 209 N CA 0.845 53.872 53.050 -0.038 0.000 0.854 209 N CB -0.077 38.386 38.487 -0.039 0.000 0.994 209 N HN 0.071 nan 8.380 nan 0.000 0.426 210 R N 0.278 120.830 120.500 0.086 0.000 2.120 210 R HA 0.079 4.415 4.340 -0.008 0.000 0.234 210 R C 1.635 178.059 176.300 0.206 0.000 1.123 210 R CA 1.195 57.395 56.100 0.166 0.000 0.975 210 R CB -0.137 30.233 30.300 0.117 0.000 0.866 210 R HN 0.158 nan 8.270 nan 0.000 0.446 211 A N 0.578 123.503 122.820 0.174 0.000 2.218 211 A HA 0.001 4.316 4.320 -0.008 0.000 0.209 211 A C 1.910 179.575 177.584 0.136 0.000 1.168 211 A CA 0.057 52.205 52.037 0.184 0.000 0.804 211 A CB -0.228 18.942 19.000 0.284 0.000 0.834 211 A HN 0.163 nan 8.150 nan 0.000 0.482 212 R N -0.486 120.081 120.500 0.112 0.000 2.096 212 R HA -0.189 4.146 4.340 -0.008 0.000 0.240 212 R C 1.998 178.364 176.300 0.111 0.000 1.139 212 R CA 1.962 58.092 56.100 0.050 0.000 0.952 212 R CB -0.409 29.802 30.300 -0.149 0.000 0.854 212 R HN 0.455 nan 8.270 nan 0.000 0.436 213 L N 0.470 121.804 121.223 0.184 0.000 1.989 213 L HA -0.142 4.193 4.340 -0.008 0.000 0.211 213 L C 2.252 179.072 176.870 -0.083 0.000 1.071 213 L CA 1.721 56.574 54.840 0.021 0.000 0.749 213 L CB -0.857 40.986 42.059 -0.360 0.000 0.890 213 L HN 0.113 nan 8.230 nan 0.000 0.431 214 V N -0.476 119.396 119.914 -0.070 0.000 2.392 214 V HA -0.270 3.845 4.120 -0.008 0.000 0.249 214 V C 2.482 178.515 176.094 -0.101 0.000 1.059 214 V CA 2.136 64.367 62.300 -0.116 0.000 1.051 214 V CB -0.245 31.544 31.823 -0.057 0.000 0.658 214 V HN 0.526 nan 8.190 nan 0.000 0.455 215 L N -0.448 120.750 121.223 -0.040 0.000 2.156 215 L HA -0.116 4.219 4.340 -0.008 0.000 0.208 215 L C 2.569 179.417 176.870 -0.037 0.000 1.095 215 L CA 1.696 56.514 54.840 -0.037 0.000 0.770 215 L CB -0.582 41.471 42.059 -0.009 0.000 0.914 215 L HN 0.397 nan 8.230 nan 0.000 0.439 216 E N -0.307 119.881 120.200 -0.021 0.000 2.106 216 E HA -0.165 4.180 4.350 -0.008 0.000 0.192 216 E C 2.293 178.867 176.600 -0.043 0.000 0.984 216 E CA 1.063 57.458 56.400 -0.008 0.000 0.806 216 E CB 0.003 29.724 29.700 0.036 0.000 0.750 216 E HN 0.269 nan 8.360 nan 0.000 0.458 217 V N 0.949 120.796 119.914 -0.112 0.000 2.307 217 V HA -0.220 3.895 4.120 -0.008 0.000 0.245 217 V C 2.354 178.366 176.094 -0.137 0.000 1.045 217 V CA 1.227 63.418 62.300 -0.182 0.000 1.024 217 V CB -0.305 31.236 31.823 -0.470 0.000 0.651 217 V HN 0.123 nan 8.190 nan 0.000 0.449 218 V N 0.227 120.063 119.914 -0.131 0.000 2.287 218 V HA -0.282 3.833 4.120 -0.008 0.000 0.248 218 V C 2.314 178.379 176.094 -0.048 0.000 1.053 218 V CA 2.290 64.535 62.300 -0.093 0.000 1.027 218 V CB -0.711 31.061 31.823 -0.084 0.000 0.646 218 V HN 0.565 nan 8.190 nan 0.000 0.447 219 D N 0.254 120.634 120.400 -0.034 0.000 2.117 219 D HA -0.126 4.510 4.640 -0.008 0.000 0.197 219 D C 2.235 178.538 176.300 0.005 0.000 0.987 219 D CA 1.664 55.657 54.000 -0.012 0.000 0.829 219 D CB -0.287 40.510 40.800 -0.006 0.000 0.961 219 D HN 0.450 nan 8.370 nan 0.000 0.460 220 A N 0.851 123.675 122.820 0.007 0.000 1.902 220 A HA -0.145 4.170 4.320 -0.008 0.000 0.217 220 A C 2.485 180.100 177.584 0.051 0.000 1.181 220 A CA 2.097 54.152 52.037 0.031 0.000 0.623 220 A CB -0.751 18.273 19.000 0.040 0.000 0.818 220 A HN 0.245 nan 8.150 nan 0.000 0.443 221 V N -3.373 116.568 119.914 0.044 0.000 2.591 221 V HA -0.167 3.949 4.120 -0.008 0.000 0.249 221 V C 2.238 178.383 176.094 0.085 0.000 1.053 221 V CA 1.584 63.932 62.300 0.080 0.000 1.068 221 V CB -1.583 30.280 31.823 0.068 0.000 0.689 221 V HN 0.517 nan 8.190 nan 0.000 0.462 222 C N 1.306 120.628 119.300 0.037 0.000 2.440 222 C HA -0.103 4.353 4.460 -0.008 0.000 0.278 222 C C 2.814 177.839 174.990 0.058 0.000 1.295 222 C CA 1.712 60.746 59.018 0.027 0.000 1.738 222 C CB -1.619 26.118 27.740 -0.005 0.000 1.987 222 C HN 0.807 nan 8.230 nan 0.000 0.492 223 N N 0.936 119.669 118.700 0.055 0.000 2.216 223 N HA -0.150 4.585 4.740 -0.008 0.000 0.183 223 N C 1.744 177.305 175.510 0.085 0.000 1.017 223 N CA 1.530 54.615 53.050 0.058 0.000 0.861 223 N CB -0.233 38.279 38.487 0.042 0.000 0.986 223 N HN 0.487 nan 8.380 nan 0.000 0.428 224 E N -0.244 120.018 120.200 0.102 0.000 2.051 224 E HA -0.125 4.220 4.350 -0.008 0.000 0.192 224 E C 1.161 177.865 176.600 0.174 0.000 0.991 224 E CA 1.255 57.721 56.400 0.110 0.000 0.799 224 E CB -0.228 29.536 29.700 0.106 0.000 0.748 224 E HN 0.445 nan 8.360 nan 0.000 0.449 225 W N -0.618 120.685 121.300 0.005 0.000 4.432 225 W HA 0.547 5.203 4.660 -0.008 0.000 0.381 225 W C -0.214 176.303 176.519 -0.003 0.000 3.372 225 W CA 0.426 57.773 57.345 0.003 0.000 1.285 225 W CB 0.068 29.530 29.460 0.003 0.000 2.109 225 W HN -0.088 nan 8.180 nan 0.000 0.373 226 S N -0.850 114.929 115.700 0.133 0.000 2.535 226 S HA 0.509 4.975 4.470 -0.008 0.000 0.272 226 S C 0.342 174.850 174.600 -0.153 0.000 1.149 226 S CA 0.037 58.205 58.200 -0.053 0.000 0.888 226 S CB 1.156 64.282 63.200 -0.122 0.000 1.110 226 S HN 0.539 nan 8.310 nan 0.000 0.463 227 A N 2.373 125.135 122.820 -0.097 0.000 1.978 227 A HA -0.107 4.209 4.320 -0.008 0.000 0.220 227 A C 1.439 178.932 177.584 -0.151 0.000 1.170 227 A CA 2.241 54.216 52.037 -0.104 0.000 0.636 227 A CB -0.772 18.187 19.000 -0.068 0.000 0.810 227 A HN 0.939 nan 8.150 nan 0.000 0.448 228 D N -1.640 118.658 120.400 -0.170 0.000 2.338 228 D HA -0.043 4.592 4.640 -0.008 0.000 0.239 228 D C 1.225 177.362 176.300 -0.272 0.000 1.095 228 D CA 0.230 54.126 54.000 -0.174 0.000 0.888 228 D CB -0.185 40.536 40.800 -0.131 0.000 0.899 228 D HN 0.321 nan 8.370 nan 0.000 0.525 229 R N -0.147 120.105 120.500 -0.414 0.000 2.476 229 R HA 0.234 4.569 4.340 -0.008 0.000 0.276 229 R C -0.002 176.032 176.300 -0.444 0.000 0.941 229 R CA -0.287 55.435 56.100 -0.630 0.000 1.088 229 R CB 1.074 30.524 30.300 -1.417 0.000 1.216 229 R HN 0.172 nan 8.270 nan 0.000 0.533 230 I N 0.760 121.139 120.570 -0.317 0.000 2.354 230 I HA 0.422 4.587 4.170 -0.008 0.000 0.292 230 I C 0.704 176.582 176.117 -0.399 0.000 0.989 230 I CA -0.738 60.395 61.300 -0.277 0.000 1.188 230 I CB 1.150 39.043 38.000 -0.178 0.000 1.342 230 I HN -0.055 nan 8.210 nan 0.000 0.457 231 G N 5.952 114.392 108.800 -0.600 0.000 2.537 231 G HA2 0.811 4.767 3.960 -0.008 0.000 0.308 231 G HA3 0.811 4.767 3.960 -0.008 0.000 0.308 231 G C -1.464 173.072 174.900 -0.607 0.000 1.237 231 G CA -0.556 43.843 45.100 -1.169 0.000 0.968 231 G HN 0.537 nan 8.290 nan 0.000 0.481 232 I N -0.311 119.991 120.570 -0.446 0.000 2.656 232 I HA 0.603 4.768 4.170 -0.008 0.000 0.292 232 I C -0.859 175.216 176.117 -0.070 0.000 1.144 232 I CA -1.091 60.093 61.300 -0.194 0.000 1.038 232 I CB 2.201 40.098 38.000 -0.172 0.000 1.244 232 I HN 0.500 nan 8.210 nan 0.000 0.420 233 R N 6.771 127.221 120.500 -0.082 0.000 2.338 233 R HA 0.751 5.087 4.340 -0.008 0.000 0.317 233 R C -1.466 174.717 176.300 -0.195 0.000 0.968 233 R CA -0.530 55.474 56.100 -0.159 0.000 0.849 233 R CB 1.636 31.720 30.300 -0.359 0.000 1.128 233 R HN 0.515 nan 8.270 nan 0.000 0.448 234 V N 0.554 120.341 119.914 -0.212 0.000 3.001 234 V HA 0.700 4.816 4.120 -0.008 0.000 0.314 234 V C -0.531 175.385 176.094 -0.298 0.000 1.099 234 V CA -0.738 61.420 62.300 -0.235 0.000 0.989 234 V CB 2.188 33.927 31.823 -0.140 0.000 1.040 234 V HN 0.831 nan 8.190 nan 0.000 0.434 235 S N 0.556 115.989 115.700 -0.446 0.000 2.235 235 S HA 0.471 4.936 4.470 -0.008 0.000 0.152 235 S C -1.830 172.566 174.600 -0.340 0.000 1.649 235 S CA -0.574 57.275 58.200 -0.586 0.000 1.277 235 S CB 1.058 63.415 63.200 -1.405 0.000 1.299 235 S HN 0.784 nan 8.310 nan 0.000 0.388 236 P HA 0.186 nan 4.420 nan 0.000 0.236 236 P C -0.128 177.274 177.300 0.171 0.000 1.177 236 P CA 0.291 63.449 63.100 0.097 0.000 0.773 236 P CB 0.147 31.913 31.700 0.109 0.000 0.878 237 I N 0.045 120.767 120.570 0.252 0.000 2.418 237 I HA 0.536 4.701 4.170 -0.008 0.000 0.287 237 I C 1.012 177.358 176.117 0.381 0.000 1.008 237 I CA -0.065 61.343 61.300 0.179 0.000 1.104 237 I CB 0.603 38.556 38.000 -0.078 0.000 1.264 237 I HN 0.156 nan 8.210 nan 0.000 0.438 238 G N 5.353 114.299 108.800 0.243 0.000 2.526 238 G HA2 -0.102 3.854 3.960 -0.008 0.000 0.250 238 G HA3 -0.102 3.854 3.960 -0.008 0.000 0.250 238 G C -0.699 174.298 174.900 0.163 0.000 1.289 238 G CA -0.868 44.316 45.100 0.140 0.000 0.947 238 G HN 0.548 nan 8.290 nan 0.000 0.517 239 T N 0.557 115.036 114.554 -0.125 0.000 2.829 239 T HA 0.684 5.030 4.350 -0.008 0.000 0.280 239 T C -1.123 173.368 174.700 -0.348 0.000 0.999 239 T CA -0.073 62.001 62.100 -0.043 0.000 0.983 239 T CB 1.170 70.012 68.868 -0.043 0.000 0.968 239 T HN 0.594 nan 8.240 nan 0.000 0.446 240 F N 1.769 121.801 119.950 0.137 0.000 2.536 240 F HA 0.383 4.905 4.527 -0.008 0.000 0.322 240 F C 0.785 176.634 175.800 0.081 0.000 1.144 240 F CA -1.017 57.061 58.000 0.130 0.000 0.924 240 F CB 1.584 40.730 39.000 0.242 0.000 1.181 240 F HN 0.550 nan 8.300 nan 0.000 0.438 241 Q N 3.178 123.072 119.800 0.156 0.000 2.423 241 Q HA -0.333 4.003 4.340 -0.008 0.000 0.332 241 Q C -0.013 176.019 176.000 0.054 0.000 1.355 241 Q CA 0.750 56.608 55.803 0.093 0.000 0.947 241 Q CB -1.127 27.659 28.738 0.080 0.000 1.189 241 Q HN 0.888 nan 8.270 nan 0.000 0.418 242 N N -3.305 115.420 118.700 0.042 0.000 2.936 242 N HA -0.159 4.576 4.740 -0.008 0.000 0.236 242 N C -0.667 174.849 175.510 0.010 0.000 0.930 242 N CA 1.244 54.304 53.050 0.017 0.000 0.966 242 N CB -0.974 37.514 38.487 0.002 0.000 1.090 242 N HN 0.273 nan 8.380 nan 0.000 0.592 243 V N 2.276 122.213 119.914 0.038 0.000 2.311 243 V HA 0.251 4.367 4.120 -0.008 0.000 0.275 243 V C 0.466 176.600 176.094 0.068 0.000 1.022 243 V CA -0.812 61.475 62.300 -0.022 0.000 0.830 243 V CB 1.549 33.281 31.823 -0.153 0.000 1.012 243 V HN 0.226 nan 8.190 nan 0.000 0.452 244 D N 3.595 124.018 120.400 0.039 0.000 2.478 244 D HA 0.169 4.805 4.640 -0.008 0.000 0.274 244 D C 0.285 176.656 176.300 0.119 0.000 1.234 244 D CA -0.744 53.320 54.000 0.107 0.000 1.069 244 D CB 0.651 41.484 40.800 0.055 0.000 1.113 244 D HN 0.251 nan 8.370 nan 0.000 0.571 245 N N -1.044 117.746 118.700 0.149 0.000 2.282 245 N HA 0.333 5.068 4.740 -0.008 0.000 0.240 245 N C 0.330 175.892 175.510 0.086 0.000 1.182 245 N CA 0.389 53.533 53.050 0.157 0.000 0.874 245 N CB 0.806 39.422 38.487 0.214 0.000 1.126 245 N HN 0.758 nan 8.380 nan 0.000 0.516 246 G N 2.285 111.114 108.800 0.050 0.000 2.796 246 G HA2 -0.199 3.757 3.960 -0.008 0.000 0.571 246 G HA3 -0.199 3.757 3.960 -0.008 0.000 0.571 246 G C -1.897 173.013 174.900 0.018 0.000 1.370 246 G CA -0.575 44.541 45.100 0.026 0.000 0.856 246 G HN 0.069 nan 8.290 nan 0.000 0.538 247 P HA 0.040 nan 4.420 nan 0.000 0.236 247 P C 0.503 177.801 177.300 -0.003 0.000 1.177 247 P CA 1.026 64.126 63.100 -0.001 0.000 0.773 247 P CB 0.006 31.703 31.700 -0.004 0.000 0.878 248 N N 0.094 118.796 118.700 0.004 0.000 2.610 248 N HA 0.037 4.772 4.740 -0.008 0.000 0.307 248 N C 1.094 176.612 175.510 0.014 0.000 1.813 248 N CA -0.296 52.756 53.050 0.004 0.000 0.901 248 N CB 0.326 38.815 38.487 0.005 0.000 1.354 248 N HN 0.184 nan 8.380 nan 0.000 0.491 249 E N 0.710 120.914 120.200 0.006 0.000 2.070 249 E HA -0.345 4.001 4.350 -0.008 0.000 0.197 249 E C 1.452 178.053 176.600 0.001 0.000 1.004 249 E CA 1.214 57.623 56.400 0.015 0.000 0.805 249 E CB 0.005 29.707 29.700 0.003 0.000 0.744 249 E HN 0.561 nan 8.360 nan 0.000 0.451 250 E N 1.235 121.400 120.200 -0.058 0.000 2.031 250 E HA -0.224 4.121 4.350 -0.008 0.000 0.193 250 E C 2.168 178.836 176.600 0.114 0.000 0.994 250 E CA 1.311 57.689 56.400 -0.037 0.000 0.800 250 E CB -0.228 29.405 29.700 -0.113 0.000 0.752 250 E HN 0.356 nan 8.360 nan 0.000 0.447 251 A N 1.149 124.015 122.820 0.078 0.000 1.877 251 A HA -0.223 4.092 4.320 -0.008 0.000 0.216 251 A C 1.868 179.531 177.584 0.131 0.000 1.186 251 A CA 1.969 54.064 52.037 0.098 0.000 0.620 251 A CB -0.678 18.357 19.000 0.058 0.000 0.822 251 A HN 0.313 nan 8.150 nan 0.000 0.443 252 D N -0.009 120.458 120.400 0.111 0.000 2.144 252 D HA -0.036 4.599 4.640 -0.008 0.000 0.199 252 D C 2.196 178.616 176.300 0.200 0.000 0.984 252 D CA 1.443 55.531 54.000 0.146 0.000 0.834 252 D CB -0.389 40.473 40.800 0.103 0.000 0.955 252 D HN 0.433 nan 8.370 nan 0.000 0.465 253 A N 0.569 123.491 122.820 0.171 0.000 1.877 253 A HA -0.113 4.202 4.320 -0.008 0.000 0.216 253 A C 2.347 180.023 177.584 0.153 0.000 1.186 253 A CA 0.902 53.046 52.037 0.178 0.000 0.620 253 A CB -0.781 18.368 19.000 0.248 0.000 0.822 253 A HN 0.216 nan 8.150 nan 0.000 0.443 254 L N -1.891 119.434 121.223 0.170 0.000 2.083 254 L HA -0.195 4.141 4.340 -0.008 0.000 0.209 254 L C 2.615 179.537 176.870 0.087 0.000 1.083 254 L CA 1.780 56.681 54.840 0.101 0.000 0.752 254 L CB -0.720 41.405 42.059 0.110 0.000 0.899 254 L HN 0.635 nan 8.230 nan 0.000 0.433 255 Y N 0.892 121.218 120.300 0.043 0.000 2.114 255 Y HA -0.298 4.246 4.550 -0.008 0.000 0.284 255 Y C 2.408 178.326 175.900 0.030 0.000 1.143 255 Y CA 1.692 59.812 58.100 0.034 0.000 1.135 255 Y CB -0.341 38.139 38.460 0.033 0.000 0.980 255 Y HN 0.025 nan 8.280 nan 0.000 0.499 256 L N 0.629 121.812 121.223 -0.067 0.000 2.042 256 L HA -0.212 4.124 4.340 -0.008 0.000 0.210 256 L C 2.242 179.015 176.870 -0.162 0.000 1.076 256 L CA 1.907 56.659 54.840 -0.146 0.000 0.749 256 L CB -0.890 41.192 42.059 0.038 0.000 0.893 256 L HN 0.423 nan 8.230 nan 0.000 0.432 257 I N -0.712 119.804 120.570 -0.090 0.000 2.226 257 I HA -0.277 3.889 4.170 -0.008 0.000 0.245 257 I C 2.407 178.497 176.117 -0.044 0.000 1.100 257 I CA 1.370 62.627 61.300 -0.072 0.000 1.374 257 I CB -0.389 37.569 38.000 -0.069 0.000 1.057 257 I HN 0.362 nan 8.210 nan 0.000 0.413 258 E N 0.455 120.599 120.200 -0.094 0.000 2.077 258 E HA -0.215 4.130 4.350 -0.008 0.000 0.193 258 E C 2.121 178.650 176.600 -0.117 0.000 0.989 258 E CA 0.935 57.285 56.400 -0.083 0.000 0.800 258 E CB 0.017 29.667 29.700 -0.082 0.000 0.746 258 E HN 0.397 nan 8.360 nan 0.000 0.452 259 E N 0.681 120.729 120.200 -0.252 0.000 2.072 259 E HA -0.145 4.201 4.350 -0.008 0.000 0.191 259 E C 2.287 178.829 176.600 -0.097 0.000 0.985 259 E CA 0.672 56.935 56.400 -0.229 0.000 0.801 259 E CB -0.194 29.272 29.700 -0.389 0.000 0.750 259 E HN 0.305 nan 8.360 nan 0.000 0.452 260 L N 0.501 121.686 121.223 -0.063 0.000 2.083 260 L HA -0.160 4.176 4.340 -0.008 0.000 0.209 260 L C 2.515 179.460 176.870 0.124 0.000 1.083 260 L CA 1.084 55.940 54.840 0.026 0.000 0.752 260 L CB -0.516 41.556 42.059 0.021 0.000 0.899 260 L HN 0.057 nan 8.230 nan 0.000 0.433 261 A N 0.114 123.022 122.820 0.146 0.000 1.972 261 A HA -0.215 4.100 4.320 -0.008 0.000 0.219 261 A C 2.279 179.878 177.584 0.025 0.000 1.169 261 A CA 1.547 53.637 52.037 0.088 0.000 0.635 261 A CB -0.336 18.689 19.000 0.043 0.000 0.810 261 A HN 0.343 nan 8.150 nan 0.000 0.446 262 K N -0.901 119.506 120.400 0.012 0.000 2.209 262 K HA -0.116 4.199 4.320 -0.008 0.000 0.204 262 K C 1.866 178.458 176.600 -0.013 0.000 1.048 262 K CA 1.318 57.602 56.287 -0.004 0.000 0.940 262 K CB -0.091 32.399 32.500 -0.017 0.000 0.729 262 K HN 0.220 nan 8.250 nan 0.000 0.451 263 R N -0.292 120.202 120.500 -0.009 0.000 2.275 263 R HA 0.051 4.387 4.340 -0.008 0.000 0.199 263 R C 0.850 177.133 176.300 -0.029 0.000 0.989 263 R CA 0.635 56.725 56.100 -0.016 0.000 1.016 263 R CB -0.080 30.212 30.300 -0.013 0.000 0.918 263 R HN 0.338 nan 8.270 nan 0.000 0.473 264 G N 1.878 110.653 108.800 -0.041 0.000 2.305 264 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.287 264 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.287 264 G C 0.350 175.206 174.900 -0.074 0.000 1.036 264 G CA 0.599 45.649 45.100 -0.084 0.000 0.887 264 G HN 0.483 nan 8.290 nan 0.000 0.505 265 I N -3.203 117.356 120.570 -0.019 0.000 3.194 265 I HA 0.599 4.764 4.170 -0.008 0.000 0.283 265 I C 1.679 177.812 176.117 0.028 0.000 1.199 265 I CA -0.248 61.049 61.300 -0.005 0.000 1.328 265 I CB 0.300 38.308 38.000 0.014 0.000 1.404 265 I HN 0.147 nan 8.210 nan 0.000 0.618 266 A N 2.981 125.789 122.820 -0.019 0.000 1.858 266 A HA -0.027 4.289 4.320 -0.008 0.000 0.216 266 A C 0.715 178.459 177.584 0.268 0.000 1.190 266 A CA 1.989 54.056 52.037 0.049 0.000 0.617 266 A CB -0.699 18.294 19.000 -0.011 0.000 0.827 266 A HN 0.950 nan 8.150 nan 0.000 0.443 267 Y N -4.519 115.897 120.300 0.194 0.000 2.638 267 Y HA 0.661 5.207 4.550 -0.007 0.000 0.335 267 Y C -1.429 174.461 175.900 -0.016 0.000 1.155 267 Y CA -2.385 55.845 58.100 0.216 0.000 1.046 267 Y CB 0.761 39.273 38.460 0.087 0.000 1.303 267 Y HN 0.146 nan 8.280 nan 0.000 0.460 268 L N 2.979 124.218 121.223 0.026 0.000 2.342 268 L HA 0.482 4.818 4.340 -0.008 0.000 0.276 268 L C -1.404 175.490 176.870 0.040 0.000 0.997 268 L CA -0.357 54.289 54.840 -0.323 0.000 0.838 268 L CB 1.010 42.418 42.059 -1.086 0.000 1.224 268 L HN 0.927 nan 8.230 nan 0.000 0.416 269 H N 6.356 125.453 119.070 0.046 0.000 2.597 269 H HA 0.430 4.981 4.556 -0.007 0.000 0.303 269 H C -0.875 174.412 175.328 -0.068 0.000 1.057 269 H CA -1.019 55.031 56.048 0.003 0.000 1.261 269 H CB 0.842 30.664 29.762 0.100 0.000 1.397 269 H HN 0.505 nan 8.280 nan 0.000 0.461 270 M N 4.109 123.809 119.600 0.166 0.000 2.069 270 M HA 0.062 4.537 4.480 -0.008 0.000 0.349 270 M C 0.167 176.495 176.300 0.048 0.000 1.194 270 M CA -0.153 55.196 55.300 0.081 0.000 1.081 270 M CB 0.920 33.600 32.600 0.132 0.000 1.500 270 M HN 0.435 nan 8.290 nan 0.000 0.438 271 S N 3.006 118.681 115.700 -0.043 0.000 2.411 271 S HA 0.168 4.633 4.470 -0.008 0.000 0.304 271 S C 1.020 175.722 174.600 0.171 0.000 1.098 271 S CA -0.356 57.861 58.200 0.029 0.000 1.068 271 S CB 0.241 63.460 63.200 0.031 0.000 1.032 271 S HN 0.669 nan 8.310 nan 0.000 0.511 272 E N 2.661 122.937 120.200 0.128 0.000 2.208 272 E HA 0.007 4.353 4.350 -0.008 0.000 0.193 272 E C 0.695 177.487 176.600 0.320 0.000 0.988 272 E CA 0.532 56.968 56.400 0.060 0.000 0.828 272 E CB 0.276 29.755 29.700 -0.369 0.000 0.763 272 E HN 0.598 nan 8.360 nan 0.000 0.478 273 T N -0.446 114.315 114.554 0.344 0.000 2.894 273 T HA 0.060 4.405 4.350 -0.008 0.000 0.309 273 T C -1.635 173.181 174.700 0.193 0.000 1.208 273 T CA -1.055 61.167 62.100 0.203 0.000 1.016 273 T CB 1.790 70.699 68.868 0.068 0.000 1.192 273 T HN -0.048 nan 8.240 nan 0.000 0.491 274 D N 2.098 122.355 120.400 -0.238 0.000 2.360 274 D HA 0.144 4.780 4.640 -0.008 0.000 0.242 274 D C 1.537 177.818 176.300 -0.032 0.000 1.184 274 D CA -0.338 53.551 54.000 -0.184 0.000 0.930 274 D CB 0.982 41.519 40.800 -0.438 0.000 1.161 274 D HN 0.589 nan 8.370 nan 0.000 0.447 275 L N 1.927 123.162 121.223 0.020 0.000 2.187 275 L HA -0.181 4.155 4.340 -0.008 0.000 0.213 275 L C 2.308 179.199 176.870 0.035 0.000 1.100 275 L CA 1.257 56.131 54.840 0.056 0.000 0.765 275 L CB -0.350 41.767 42.059 0.097 0.000 0.904 275 L HN 0.438 nan 8.230 nan 0.000 0.437 276 A N -0.348 122.472 122.820 -0.000 0.000 2.238 276 A HA 0.398 4.714 4.320 -0.008 0.000 0.208 276 A C 1.161 178.730 177.584 -0.025 0.000 1.177 276 A CA 0.740 52.773 52.037 -0.006 0.000 0.804 276 A CB -0.387 18.603 19.000 -0.016 0.000 0.823 276 A HN 0.480 nan 8.150 nan 0.000 0.482 277 G N -3.051 105.725 108.800 -0.040 0.000 2.612 277 G HA2 0.496 4.451 3.960 -0.008 0.000 0.686 277 G HA3 0.496 4.451 3.960 -0.008 0.000 0.686 277 G C -0.091 174.761 174.900 -0.079 0.000 1.274 277 G CA -0.507 44.569 45.100 -0.039 0.000 0.849 277 G HN 1.968 nan 8.290 nan 0.000 0.595 278 G N -0.819 107.953 108.800 -0.047 0.000 2.466 278 G HA2 0.655 4.610 3.960 -0.008 0.000 0.291 278 G HA3 0.655 4.610 3.960 -0.008 0.000 0.291 278 G C -0.846 174.058 174.900 0.006 0.000 1.460 278 G CA -0.474 44.599 45.100 -0.045 0.000 0.791 278 G HN 0.715 nan 8.290 nan 0.000 0.505 279 K N 1.679 122.091 120.400 0.020 0.000 2.412 279 K HA 0.280 4.596 4.320 -0.008 0.000 0.281 279 K C -1.844 174.817 176.600 0.101 0.000 1.027 279 K CA -0.757 55.554 56.287 0.039 0.000 0.989 279 K CB 0.733 33.244 32.500 0.018 0.000 0.935 279 K HN 0.346 nan 8.250 nan 0.000 0.475 280 P HA 0.004 nan 4.420 nan 0.000 0.274 280 P C -0.889 176.563 177.300 0.255 0.000 1.231 280 P CA -0.199 62.982 63.100 0.134 0.000 0.790 280 P CB 0.406 32.140 31.700 0.056 0.000 0.951 281 Y N 0.558 120.892 120.300 0.058 0.000 2.511 281 Y HA 0.078 4.623 4.550 -0.008 0.000 0.332 281 Y C 1.655 177.619 175.900 0.107 0.000 1.177 281 Y CA -0.516 57.657 58.100 0.120 0.000 1.422 281 Y CB 0.098 38.699 38.460 0.234 0.000 1.271 281 Y HN 0.335 nan 8.280 nan 0.000 0.550 282 S N 1.532 117.372 115.700 0.234 0.000 2.601 282 S HA 0.191 4.656 4.470 -0.008 0.000 0.271 282 S C 0.883 175.600 174.600 0.196 0.000 1.305 282 S CA -0.748 57.550 58.200 0.163 0.000 1.022 282 S CB 1.171 64.436 63.200 0.107 0.000 0.940 282 S HN 0.750 nan 8.310 nan 0.000 0.525 283 E N 1.304 121.581 120.200 0.129 0.000 2.204 283 E HA -0.139 4.207 4.350 -0.008 0.000 0.195 283 E C 2.203 178.861 176.600 0.098 0.000 0.990 283 E CA 1.091 57.555 56.400 0.107 0.000 0.821 283 E CB -0.344 29.396 29.700 0.067 0.000 0.750 283 E HN 0.851 nan 8.360 nan 0.000 0.477 284 A N 0.777 123.659 122.820 0.103 0.000 1.902 284 A HA -0.189 4.126 4.320 -0.008 0.000 0.217 284 A C 1.910 179.565 177.584 0.118 0.000 1.181 284 A CA 1.006 53.097 52.037 0.091 0.000 0.623 284 A CB -0.617 18.434 19.000 0.085 0.000 0.818 284 A HN 0.355 nan 8.150 nan 0.000 0.443 285 F N 0.735 120.685 119.950 0.000 0.000 2.146 285 F HA -0.089 4.433 4.527 -0.008 0.000 0.298 285 F C 2.333 178.136 175.800 0.005 0.000 1.096 285 F CA 1.535 59.516 58.000 -0.031 0.000 1.275 285 F CB -0.280 38.654 39.000 -0.111 0.000 1.008 285 F HN 0.109 nan 8.300 nan 0.000 0.480 286 R N -0.203 120.303 120.500 0.010 0.000 2.096 286 R HA -0.165 4.171 4.340 -0.008 0.000 0.235 286 R C 2.223 178.463 176.300 -0.100 0.000 1.127 286 R CA 1.418 57.490 56.100 -0.047 0.000 0.968 286 R CB -0.455 29.906 30.300 0.102 0.000 0.861 286 R HN 0.385 nan 8.270 nan 0.000 0.440 287 Q N 0.740 120.509 119.800 -0.051 0.000 2.079 287 Q HA -0.118 4.218 4.340 -0.008 0.000 0.200 287 Q C 1.873 177.824 176.000 -0.081 0.000 0.974 287 Q CA 1.351 57.129 55.803 -0.043 0.000 0.840 287 Q CB -0.018 28.716 28.738 -0.006 0.000 0.898 287 Q HN 0.366 nan 8.270 nan 0.000 0.430 288 K N 0.038 120.366 120.400 -0.121 0.000 2.148 288 K HA -0.051 4.264 4.320 -0.008 0.000 0.204 288 K C 2.184 178.663 176.600 -0.201 0.000 1.050 288 K CA 0.920 57.129 56.287 -0.129 0.000 0.942 288 K CB 0.059 32.504 32.500 -0.092 0.000 0.724 288 K HN -0.005 nan 8.250 nan 0.000 0.446 289 V N 1.347 121.054 119.914 -0.346 0.000 2.323 289 V HA -0.184 3.931 4.120 -0.008 0.000 0.244 289 V C 2.398 178.406 176.094 -0.144 0.000 1.041 289 V CA 1.342 63.456 62.300 -0.310 0.000 1.025 289 V CB -0.420 31.151 31.823 -0.419 0.000 0.656 289 V HN 0.251 nan 8.190 nan 0.000 0.451 290 R N 1.099 121.532 120.500 -0.113 0.000 2.113 290 R HA -0.216 4.119 4.340 -0.008 0.000 0.244 290 R C 2.261 178.527 176.300 -0.057 0.000 1.142 290 R CA 2.348 58.418 56.100 -0.051 0.000 0.953 290 R CB -0.688 29.590 30.300 -0.036 0.000 0.860 290 R HN 0.860 nan 8.270 nan 0.000 0.438 291 E N -0.682 119.480 120.200 -0.063 0.000 2.482 291 E HA -0.101 4.245 4.350 -0.008 0.000 0.196 291 E C 1.449 177.986 176.600 -0.105 0.000 1.047 291 E CA 0.576 56.944 56.400 -0.053 0.000 0.869 291 E CB -0.041 29.646 29.700 -0.021 0.000 0.836 291 E HN 0.251 nan 8.360 nan 0.000 0.520 292 R N -0.643 119.777 120.500 -0.132 0.000 2.282 292 R HA 0.208 4.543 4.340 -0.008 0.000 0.195 292 R C -0.398 175.756 176.300 -0.244 0.000 0.909 292 R CA -0.055 55.954 56.100 -0.151 0.000 1.039 292 R CB 0.434 30.690 30.300 -0.074 0.000 1.015 292 R HN 0.075 nan 8.270 nan 0.000 0.513 293 F N 0.212 119.905 119.950 -0.428 0.000 2.482 293 F HA 0.267 4.789 4.527 -0.008 0.000 0.331 293 F C 0.199 175.717 175.800 -0.471 0.000 1.115 293 F CA -1.071 56.688 58.000 -0.401 0.000 0.955 293 F CB 1.273 40.158 39.000 -0.191 0.000 1.136 293 F HN -0.029 nan 8.300 nan 0.000 0.452 294 H N 3.020 121.702 119.070 -0.646 0.000 2.520 294 H HA 0.382 4.933 4.556 -0.008 0.000 0.284 294 H C 0.852 175.887 175.328 -0.488 0.000 1.037 294 H CA 0.047 55.836 56.048 -0.430 0.000 1.168 294 H CB 0.346 29.929 29.762 -0.300 0.000 1.497 294 H HN 0.650 nan 8.280 nan 0.000 0.547 295 G N -0.141 108.183 108.800 -0.793 0.000 2.938 295 G HA2 0.410 4.365 3.960 -0.008 0.000 0.258 295 G HA3 0.410 4.365 3.960 -0.008 0.000 0.258 295 G C -0.676 174.324 174.900 0.166 0.000 1.356 295 G CA -0.618 44.309 45.100 -0.288 0.000 1.052 295 G HN 0.064 nan 8.290 nan 0.000 0.550 296 V N 0.436 120.521 119.914 0.285 0.000 2.715 296 V HA 0.247 4.362 4.120 -0.008 0.000 0.299 296 V C 0.069 176.329 176.094 0.276 0.000 1.054 296 V CA 0.301 62.737 62.300 0.228 0.000 1.077 296 V CB 0.958 32.878 31.823 0.163 0.000 0.972 296 V HN 0.354 nan 8.190 nan 0.000 0.484 297 I N 5.858 126.488 120.570 0.100 0.000 2.389 297 I HA 0.467 4.632 4.170 -0.008 0.000 0.288 297 I C -0.498 175.535 176.117 -0.139 0.000 0.999 297 I CA -0.334 60.968 61.300 0.003 0.000 1.129 297 I CB 1.684 39.692 38.000 0.013 0.000 1.288 297 I HN 0.413 nan 8.210 nan 0.000 0.444 298 I N 5.276 125.721 120.570 -0.208 0.000 2.354 298 I HA 0.434 4.599 4.170 -0.008 0.000 0.292 298 I C 0.660 176.604 176.117 -0.289 0.000 0.989 298 I CA -0.415 60.647 61.300 -0.396 0.000 1.188 298 I CB 1.727 39.325 38.000 -0.670 0.000 1.342 298 I HN 0.584 nan 8.210 nan 0.000 0.457 299 G N 4.386 112.941 108.800 -0.408 0.000 2.367 299 G HA2 0.768 4.723 3.960 -0.008 0.000 0.314 299 G HA3 0.768 4.723 3.960 -0.008 0.000 0.314 299 G C -0.910 173.598 174.900 -0.654 0.000 1.130 299 G CA -0.338 44.531 45.100 -0.385 0.000 0.864 299 G HN 0.792 nan 8.290 nan 0.000 0.486 300 A N 0.078 122.741 122.820 -0.260 0.000 2.572 300 A HA 0.977 5.293 4.320 -0.008 0.000 0.295 300 A C -0.018 177.652 177.584 0.142 0.000 1.072 300 A CA -0.101 51.843 52.037 -0.155 0.000 0.691 300 A CB 1.616 20.665 19.000 0.082 0.000 1.291 300 A HN 2.529 nan 8.150 nan 0.000 0.404 301 G N -0.156 108.757 108.800 0.189 0.000 2.730 301 G HA2 0.547 4.503 3.960 -0.008 0.000 0.644 301 G HA3 0.547 4.503 3.960 -0.008 0.000 0.644 301 G C 0.633 175.661 174.900 0.213 0.000 1.168 301 G CA 0.812 46.036 45.100 0.206 0.000 1.240 301 G HN 2.644 nan 8.290 nan 0.000 0.551 302 A N 0.191 123.122 122.820 0.185 0.000 2.783 302 A HA -0.173 4.142 4.320 -0.008 0.000 0.292 302 A C 0.646 178.328 177.584 0.163 0.000 1.495 302 A CA 1.686 53.816 52.037 0.155 0.000 0.787 302 A CB -2.084 16.967 19.000 0.086 0.000 1.017 302 A HN 2.042 nan 8.150 nan 0.000 0.516 303 Y N 0.539 120.858 120.300 0.032 0.000 2.379 303 Y HA 0.426 4.971 4.550 -0.008 0.000 0.337 303 Y C 1.581 177.612 175.900 0.218 0.000 1.238 303 Y CA 1.122 59.241 58.100 0.032 0.000 1.405 303 Y CB 0.742 39.091 38.460 -0.184 0.000 1.310 303 Y HN 0.650 nan 8.280 nan 0.000 0.569 304 T N -1.521 113.203 114.554 0.283 0.000 2.940 304 T HA 0.635 4.980 4.350 -0.008 0.000 0.288 304 T C 0.891 175.773 174.700 0.304 0.000 1.033 304 T CA -0.431 61.814 62.100 0.242 0.000 1.033 304 T CB 1.667 70.592 68.868 0.096 0.000 1.079 304 T HN 0.680 nan 8.240 nan 0.000 0.496 305 A N 0.752 123.699 122.820 0.212 0.000 1.933 305 A HA -0.045 4.270 4.320 -0.008 0.000 0.218 305 A C 2.077 179.736 177.584 0.124 0.000 1.175 305 A CA 1.636 53.783 52.037 0.183 0.000 0.628 305 A CB -1.033 18.009 19.000 0.071 0.000 0.814 305 A HN 0.892 nan 8.150 nan 0.000 0.444 306 E N -0.044 120.207 120.200 0.085 0.000 2.058 306 E HA -0.182 4.164 4.350 -0.008 0.000 0.194 306 E C 1.983 178.609 176.600 0.044 0.000 0.997 306 E CA 1.603 58.033 56.400 0.051 0.000 0.801 306 E CB -0.244 29.475 29.700 0.032 0.000 0.746 306 E HN 0.705 nan 8.360 nan 0.000 0.450 307 K N 0.196 120.622 120.400 0.042 0.000 2.057 307 K HA -0.102 4.214 4.320 -0.008 0.000 0.207 307 K C 2.068 178.714 176.600 0.077 0.000 1.049 307 K CA 1.247 57.528 56.287 -0.011 0.000 0.931 307 K CB -0.153 32.249 32.500 -0.163 0.000 0.714 307 K HN 0.145 nan 8.250 nan 0.000 0.440 308 A N 1.592 124.530 122.820 0.198 0.000 1.877 308 A HA -0.178 4.137 4.320 -0.008 0.000 0.216 308 A C 1.937 179.547 177.584 0.043 0.000 1.186 308 A CA 1.626 53.768 52.037 0.174 0.000 0.620 308 A CB -0.472 18.607 19.000 0.132 0.000 0.822 308 A HN 0.357 nan 8.150 nan 0.000 0.443 309 E N -0.161 120.053 120.200 0.024 0.000 2.077 309 E HA -0.212 4.133 4.350 -0.008 0.000 0.193 309 E C 1.707 178.306 176.600 -0.000 0.000 0.989 309 E CA 1.546 57.940 56.400 -0.010 0.000 0.800 309 E CB -0.446 29.253 29.700 -0.003 0.000 0.746 309 E HN 0.755 nan 8.360 nan 0.000 0.452 310 D N 0.493 120.901 120.400 0.013 0.000 2.097 310 D HA -0.118 4.518 4.640 -0.008 0.000 0.195 310 D C 2.103 178.409 176.300 0.010 0.000 0.989 310 D CA 0.942 54.947 54.000 0.008 0.000 0.827 310 D CB -0.054 40.749 40.800 0.004 0.000 0.966 310 D HN 0.068 nan 8.370 nan 0.000 0.456 311 L N -0.010 121.226 121.223 0.022 0.000 2.156 311 L HA -0.017 4.318 4.340 -0.008 0.000 0.208 311 L C 2.467 179.339 176.870 0.004 0.000 1.095 311 L CA 0.454 55.310 54.840 0.027 0.000 0.770 311 L CB -0.261 41.838 42.059 0.067 0.000 0.914 311 L HN 0.178 nan 8.230 nan 0.000 0.439 312 I N -0.128 120.433 120.570 -0.015 0.000 2.353 312 I HA -0.150 4.015 4.170 -0.008 0.000 0.248 312 I C 2.589 178.689 176.117 -0.029 0.000 1.119 312 I CA 1.269 62.542 61.300 -0.044 0.000 1.417 312 I CB -0.698 37.254 38.000 -0.080 0.000 1.078 312 I HN 0.244 nan 8.210 nan 0.000 0.421 313 G N 0.869 109.658 108.800 -0.019 0.000 2.432 313 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.219 313 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.219 313 G C 1.636 176.533 174.900 -0.005 0.000 1.135 313 G CA 0.401 45.495 45.100 -0.011 0.000 0.767 313 G HN 0.329 nan 8.290 nan 0.000 0.550 314 K N 0.050 120.449 120.400 -0.001 0.000 2.487 314 K HA 0.224 4.539 4.320 -0.008 0.000 0.192 314 K C 1.562 178.163 176.600 0.001 0.000 1.027 314 K CA 0.341 56.630 56.287 0.003 0.000 1.054 314 K CB 0.162 32.668 32.500 0.010 0.000 0.824 314 K HN 0.297 nan 8.250 nan 0.000 0.510 315 G N 1.457 110.254 108.800 -0.005 0.000 2.179 315 G HA2 -0.274 3.682 3.960 -0.008 0.000 0.257 315 G HA3 -0.274 3.682 3.960 -0.008 0.000 0.257 315 G C 0.593 175.490 174.900 -0.004 0.000 1.010 315 G CA 0.188 45.284 45.100 -0.007 0.000 0.736 315 G HN 0.281 nan 8.290 nan 0.000 0.513 316 L N -0.577 120.646 121.223 -0.001 0.000 2.249 316 L HA 0.399 4.735 4.340 -0.008 0.000 0.207 316 L C 1.698 178.567 176.870 -0.002 0.000 1.090 316 L CA 1.233 56.076 54.840 0.005 0.000 0.802 316 L CB -0.133 41.940 42.059 0.022 0.000 0.947 316 L HN 0.628 nan 8.230 nan 0.000 0.453 317 I N -5.887 114.673 120.570 -0.018 0.000 3.174 317 I HA 0.369 4.535 4.170 -0.008 0.000 0.313 317 I C -0.491 175.574 176.117 -0.087 0.000 1.155 317 I CA -0.790 60.479 61.300 -0.052 0.000 0.977 317 I CB 2.104 40.061 38.000 -0.071 0.000 1.248 317 I HN -0.213 nan 8.210 nan 0.000 0.453 318 D N 1.538 121.859 120.400 -0.132 0.000 2.431 318 D HA 0.380 5.016 4.640 -0.008 0.000 0.227 318 D C 0.485 176.614 176.300 -0.286 0.000 1.030 318 D CA 0.593 54.500 54.000 -0.156 0.000 0.897 318 D CB 1.526 42.265 40.800 -0.102 0.000 1.058 318 D HN 0.677 nan 8.370 nan 0.000 0.500 319 A N 0.368 122.928 122.820 -0.434 0.000 2.593 319 A HA 0.608 4.924 4.320 -0.008 0.000 0.290 319 A C -1.634 175.500 177.584 -0.751 0.000 1.126 319 A CA -0.595 51.004 52.037 -0.731 0.000 0.695 319 A CB 2.257 20.442 19.000 -1.357 0.000 1.290 319 A HN -0.063 nan 8.150 nan 0.000 0.414 320 V N -0.044 119.365 119.914 -0.841 0.000 2.709 320 V HA 0.795 4.910 4.120 -0.008 0.000 0.308 320 V C -0.263 175.346 176.094 -0.809 0.000 1.062 320 V CA 0.062 61.818 62.300 -0.908 0.000 0.901 320 V CB 1.561 32.805 31.823 -0.964 0.000 1.003 320 V HN 1.971 nan 8.190 nan 0.000 0.425 321 A N 6.379 128.771 122.820 -0.714 0.000 2.288 321 A HA 0.848 5.163 4.320 -0.008 0.000 0.320 321 A C -1.091 176.273 177.584 -0.367 0.000 1.217 321 A CA -0.330 51.511 52.037 -0.326 0.000 0.840 321 A CB 0.376 19.297 19.000 -0.131 0.000 1.179 321 A HN 0.738 nan 8.150 nan 0.000 0.504 322 F N 1.899 121.914 119.950 0.108 0.000 2.436 322 F HA 0.549 5.072 4.527 -0.008 0.000 0.340 322 F C 1.267 177.176 175.800 0.181 0.000 1.113 322 F CA 0.409 58.486 58.000 0.129 0.000 1.022 322 F CB 2.246 41.307 39.000 0.103 0.000 1.128 322 F HN 0.677 nan 8.300 nan 0.000 0.466 323 G N 2.416 111.379 108.800 0.272 0.000 2.680 323 G HA2 0.022 3.977 3.960 -0.008 0.000 0.224 323 G HA3 0.022 3.977 3.960 -0.008 0.000 0.224 323 G C 1.444 176.398 174.900 0.091 0.000 1.454 323 G CA -0.184 45.013 45.100 0.162 0.000 0.900 323 G HN 0.530 nan 8.290 nan 0.000 0.570 324 R N 0.592 121.110 120.500 0.030 0.000 2.127 324 R HA -0.059 4.276 4.340 -0.008 0.000 0.238 324 R C 2.009 178.286 176.300 -0.037 0.000 1.134 324 R CA 1.518 57.583 56.100 -0.060 0.000 0.975 324 R CB -0.149 30.171 30.300 0.034 0.000 0.865 324 R HN 0.255 nan 8.270 nan 0.000 0.447 325 D N -0.651 119.756 120.400 0.012 0.000 2.219 325 D HA -0.149 4.486 4.640 -0.008 0.000 0.205 325 D C 1.360 177.546 176.300 -0.191 0.000 0.970 325 D CA 1.129 55.066 54.000 -0.105 0.000 0.851 325 D CB -0.072 40.623 40.800 -0.176 0.000 0.943 325 D HN 0.221 nan 8.370 nan 0.000 0.488 326 Y N 0.760 121.013 120.300 -0.077 0.000 2.395 326 Y HA 0.069 4.615 4.550 -0.007 0.000 0.293 326 Y C 2.237 178.029 175.900 -0.180 0.000 1.123 326 Y CA 0.157 58.194 58.100 -0.106 0.000 1.227 326 Y CB -0.120 38.317 38.460 -0.037 0.000 1.012 326 Y HN -0.056 nan 8.280 nan 0.000 0.552 327 I N -0.975 119.561 120.570 -0.056 0.000 2.226 327 I HA -0.318 3.847 4.170 -0.008 0.000 0.245 327 I C 2.278 178.083 176.117 -0.521 0.000 1.100 327 I CA 1.543 62.748 61.300 -0.159 0.000 1.374 327 I CB -0.405 37.412 38.000 -0.306 0.000 1.057 327 I HN 0.159 nan 8.210 nan 0.000 0.413 328 A N -0.354 122.063 122.820 -0.672 0.000 2.238 328 A HA 0.098 4.414 4.320 -0.008 0.000 0.210 328 A C 0.585 177.852 177.584 -0.527 0.000 1.179 328 A CA 0.316 51.645 52.037 -1.180 0.000 0.827 328 A CB -0.086 18.553 19.000 -0.602 0.000 0.856 328 A HN 0.379 nan 8.150 nan 0.000 0.488 329 N N 0.309 118.821 118.700 -0.314 0.000 2.648 329 N HA 0.176 4.912 4.740 -0.008 0.000 0.261 329 N C -2.567 172.853 175.510 -0.149 0.000 1.138 329 N CA -1.035 51.895 53.050 -0.200 0.000 0.804 329 N CB 1.889 40.224 38.487 -0.254 0.000 1.237 329 N HN 0.060 nan 8.380 nan 0.000 0.532 330 P HA -0.134 nan 4.420 nan 0.000 0.216 330 P C 0.226 177.556 177.300 0.051 0.000 1.150 330 P CA 1.495 64.610 63.100 0.025 0.000 0.837 330 P CB 0.210 31.910 31.700 0.001 0.000 0.786 331 D N -0.433 119.954 120.400 -0.023 0.000 2.894 331 D HA 0.029 4.664 4.640 -0.008 0.000 0.248 331 D C 1.416 177.653 176.300 -0.105 0.000 1.291 331 D CA -0.651 53.334 54.000 -0.026 0.000 0.840 331 D CB -0.548 40.238 40.800 -0.023 0.000 1.044 331 D HN -0.025 nan 8.370 nan 0.000 0.484 332 L N 0.319 121.393 121.223 -0.249 0.000 2.081 332 L HA -0.204 4.131 4.340 -0.008 0.000 0.212 332 L C 1.927 178.675 176.870 -0.203 0.000 1.080 332 L CA 1.435 56.040 54.840 -0.392 0.000 0.754 332 L CB -0.294 41.215 42.059 -0.917 0.000 0.893 332 L HN 0.056 nan 8.230 nan 0.000 0.433 333 V N -0.163 119.719 119.914 -0.054 0.000 2.255 333 V HA -0.335 3.780 4.120 -0.008 0.000 0.247 333 V C 2.769 178.867 176.094 0.006 0.000 1.051 333 V CA 1.823 64.181 62.300 0.098 0.000 1.018 333 V CB -1.349 30.577 31.823 0.172 0.000 0.641 333 V HN 0.623 nan 8.190 nan 0.000 0.445 334 A N -0.233 122.557 122.820 -0.050 0.000 1.902 334 A HA -0.238 4.077 4.320 -0.008 0.000 0.217 334 A C 2.351 179.861 177.584 -0.123 0.000 1.181 334 A CA 1.943 53.917 52.037 -0.105 0.000 0.623 334 A CB -0.500 18.457 19.000 -0.072 0.000 0.818 334 A HN 0.534 nan 8.150 nan 0.000 0.443 335 R N -0.571 119.867 120.500 -0.103 0.000 2.081 335 R HA -0.009 4.327 4.340 -0.008 0.000 0.235 335 R C 2.027 178.273 176.300 -0.090 0.000 1.131 335 R CA 1.463 57.502 56.100 -0.102 0.000 0.960 335 R CB -0.479 29.750 30.300 -0.117 0.000 0.856 335 R HN 0.499 nan 8.270 nan 0.000 0.436 336 L N 0.359 121.544 121.223 -0.063 0.000 2.141 336 L HA -0.171 4.164 4.340 -0.008 0.000 0.209 336 L C 2.705 179.611 176.870 0.059 0.000 1.094 336 L CA 1.197 56.064 54.840 0.045 0.000 0.763 336 L CB -0.357 41.790 42.059 0.147 0.000 0.908 336 L HN 0.295 nan 8.230 nan 0.000 0.437 337 Q N 0.562 120.211 119.800 -0.252 0.000 2.123 337 Q HA -0.173 4.163 4.340 -0.008 0.000 0.199 337 Q C 1.888 177.696 176.000 -0.320 0.000 0.966 337 Q CA 1.370 56.738 55.803 -0.726 0.000 0.845 337 Q CB 0.237 28.358 28.738 -1.030 0.000 0.907 337 Q HN 0.362 nan 8.270 nan 0.000 0.439 338 K N -0.261 120.019 120.400 -0.201 0.000 2.426 338 K HA 0.033 4.349 4.320 -0.008 0.000 0.193 338 K C -0.285 176.270 176.600 -0.075 0.000 1.028 338 K CA 0.123 56.336 56.287 -0.124 0.000 1.047 338 K CB 0.632 33.070 32.500 -0.104 0.000 0.821 338 K HN -0.019 nan 8.250 nan 0.000 0.513 339 K N -0.536 119.828 120.400 -0.059 0.000 3.117 339 K HA -0.168 4.147 4.320 -0.008 0.000 0.269 339 K C -0.453 176.124 176.600 -0.037 0.000 1.098 339 K CA 0.822 57.090 56.287 -0.031 0.000 0.785 339 K CB -2.551 29.939 32.500 -0.017 0.000 1.242 339 K HN 0.339 nan 8.250 nan 0.000 0.491 340 A N 0.544 123.334 122.820 -0.050 0.000 2.286 340 A HA 0.453 4.768 4.320 -0.008 0.000 0.286 340 A C 0.446 178.004 177.584 -0.044 0.000 1.097 340 A CA -0.446 51.564 52.037 -0.045 0.000 0.821 340 A CB 0.492 19.461 19.000 -0.051 0.000 1.076 340 A HN 0.274 nan 8.150 nan 0.000 0.490 341 E N -0.072 120.107 120.200 -0.034 0.000 2.408 341 E HA 0.354 4.699 4.350 -0.008 0.000 0.259 341 E C -0.720 175.857 176.600 -0.039 0.000 1.110 341 E CA 0.013 56.395 56.400 -0.030 0.000 0.929 341 E CB 0.499 30.189 29.700 -0.016 0.000 0.971 341 E HN 0.495 nan 8.360 nan 0.000 0.438 342 L N 1.727 122.926 121.223 -0.040 0.000 2.352 342 L HA 0.329 4.664 4.340 -0.008 0.000 0.269 342 L C 0.370 177.233 176.870 -0.011 0.000 1.034 342 L CA -1.165 53.645 54.840 -0.050 0.000 0.806 342 L CB 0.713 42.724 42.059 -0.080 0.000 1.244 342 L HN 0.407 nan 8.230 nan 0.000 0.447 343 N N 1.725 120.428 118.700 0.006 0.000 2.508 343 N HA 0.225 4.960 4.740 -0.008 0.000 0.264 343 N C -2.314 173.251 175.510 0.092 0.000 1.216 343 N CA -0.881 52.216 53.050 0.078 0.000 0.943 343 N CB 0.357 38.949 38.487 0.175 0.000 1.113 343 N HN 0.375 nan 8.380 nan 0.000 0.447 344 P HA 0.120 nan 4.420 nan 0.000 0.279 344 P C -0.686 176.747 177.300 0.220 0.000 1.239 344 P CA -0.193 62.981 63.100 0.124 0.000 0.789 344 P CB 0.950 32.705 31.700 0.091 0.000 0.933 345 Q N 1.583 121.493 119.800 0.184 0.000 2.340 345 Q HA 0.270 4.605 4.340 -0.008 0.000 0.249 345 Q C 0.180 176.307 176.000 0.211 0.000 0.957 345 Q CA 0.032 55.995 55.803 0.267 0.000 0.882 345 Q CB 0.926 29.819 28.738 0.258 0.000 1.235 345 Q HN 0.313 nan 8.270 nan 0.000 0.439 346 R N 2.889 123.551 120.500 0.269 0.000 2.587 346 R HA 0.190 4.525 4.340 -0.008 0.000 0.283 346 R C -2.055 174.093 176.300 -0.254 0.000 1.472 346 R CA -1.580 54.547 56.100 0.045 0.000 1.578 346 R CB 0.764 31.109 30.300 0.075 0.000 1.130 346 R HN 0.471 nan 8.270 nan 0.000 0.602 347 P HA -0.276 nan 4.420 nan 0.000 0.217 347 P C 1.087 177.951 177.300 -0.726 0.000 1.148 347 P CA 1.203 63.472 63.100 -1.384 0.000 0.834 347 P CB 0.275 31.524 31.700 -0.751 0.000 0.783 348 E N -0.017 119.995 120.200 -0.313 0.000 2.265 348 E HA -0.129 4.216 4.350 -0.008 0.000 0.196 348 E C 0.926 177.495 176.600 -0.051 0.000 0.996 348 E CA 1.635 57.959 56.400 -0.127 0.000 0.832 348 E CB -0.863 28.796 29.700 -0.069 0.000 0.756 348 E HN 0.341 nan 8.360 nan 0.000 0.491 349 S N -0.647 115.027 115.700 -0.044 0.000 2.575 349 S HA 0.201 4.667 4.470 -0.008 0.000 0.237 349 S C 1.045 175.756 174.600 0.185 0.000 0.975 349 S CA -0.691 57.549 58.200 0.067 0.000 0.960 349 S CB -0.298 62.943 63.200 0.069 0.000 0.822 349 S HN -0.018 nan 8.310 nan 0.000 0.472 350 F N 1.846 121.747 119.950 -0.081 0.000 2.186 350 F HA 0.217 4.739 4.527 -0.008 0.000 0.299 350 F C 0.364 175.911 175.800 -0.420 0.000 1.090 350 F CA -0.407 57.419 58.000 -0.289 0.000 1.307 350 F CB -0.676 38.013 39.000 -0.519 0.000 1.019 350 F HN 0.264 nan 8.300 nan 0.000 0.489 351 Y N -0.443 119.980 120.300 0.204 0.000 2.352 351 Y HA 0.543 5.089 4.550 -0.007 0.000 0.339 351 Y C 0.855 176.768 175.900 0.021 0.000 0.992 351 Y CA -0.840 57.311 58.100 0.085 0.000 1.100 351 Y CB 0.880 39.405 38.460 0.109 0.000 1.192 351 Y HN 0.251 nan 8.280 nan 0.000 0.458 352 G N 1.154 110.023 108.800 0.116 0.000 2.750 352 G HA2 0.298 4.254 3.960 -0.008 0.000 0.228 352 G HA3 0.298 4.254 3.960 -0.008 0.000 0.228 352 G C 0.289 175.163 174.900 -0.043 0.000 1.367 352 G CA -0.116 44.998 45.100 0.023 0.000 0.871 352 G HN 1.848 nan 8.290 nan 0.000 0.560 353 G N -2.049 106.726 108.800 -0.041 0.000 2.512 353 G HA2 0.486 4.442 3.960 -0.008 0.000 0.240 353 G HA3 0.486 4.442 3.960 -0.008 0.000 0.240 353 G C 1.252 176.097 174.900 -0.092 0.000 1.246 353 G CA 1.181 46.251 45.100 -0.049 0.000 0.919 353 G HN 2.729 nan 8.290 nan 0.000 0.577 354 G N -2.498 106.257 108.800 -0.075 0.000 3.291 354 G HA2 0.742 4.698 3.960 -0.008 0.000 0.173 354 G HA3 0.742 4.698 3.960 -0.008 0.000 0.173 354 G C 1.399 176.288 174.900 -0.017 0.000 1.099 354 G CA 1.455 46.513 45.100 -0.069 0.000 0.794 354 G HN 1.951 nan 8.290 nan 0.000 0.651 355 A N -0.531 122.320 122.820 0.051 0.000 1.933 355 A HA 0.086 4.402 4.320 -0.008 0.000 0.218 355 A C 1.294 178.942 177.584 0.107 0.000 1.175 355 A CA 1.716 53.829 52.037 0.127 0.000 0.628 355 A CB -0.656 18.394 19.000 0.084 0.000 0.814 355 A HN 0.584 nan 8.150 nan 0.000 0.444 356 E N -0.494 119.730 120.200 0.041 0.000 2.415 356 E HA 0.306 4.652 4.350 -0.008 0.000 0.260 356 E C 1.001 177.615 176.600 0.022 0.000 1.016 356 E CA 0.534 56.937 56.400 0.004 0.000 0.924 356 E CB -0.201 29.490 29.700 -0.015 0.000 0.961 356 E HN 0.786 nan 8.360 nan 0.000 0.459 357 G N 3.434 112.207 108.800 -0.044 0.000 2.148 357 G HA2 -0.333 3.622 3.960 -0.008 0.000 0.254 357 G HA3 -0.333 3.622 3.960 -0.008 0.000 0.254 357 G C -0.016 175.072 174.900 0.313 0.000 0.981 357 G CA 0.583 45.688 45.100 0.009 0.000 0.670 357 G HN 0.658 nan 8.290 nan 0.000 0.528 358 Y N -0.008 120.342 120.300 0.084 0.000 3.011 358 Y HA 0.240 4.786 4.550 -0.007 0.000 0.231 358 Y C 2.452 178.491 175.900 0.231 0.000 0.983 358 Y CA 2.092 60.255 58.100 0.105 0.000 1.429 358 Y CB 0.145 38.570 38.460 -0.059 0.000 1.491 358 Y HN 0.443 nan 8.280 nan 0.000 0.444 359 T N -1.987 112.650 114.554 0.138 0.000 3.085 359 T HA 0.137 4.482 4.350 -0.008 0.000 0.264 359 T C 0.371 175.116 174.700 0.075 0.000 1.019 359 T CA 0.404 62.541 62.100 0.062 0.000 0.910 359 T CB -0.119 68.772 68.868 0.040 0.000 1.059 359 T HN 0.396 nan 8.240 nan 0.000 0.542 360 D N -0.085 120.343 120.400 0.047 0.000 2.368 360 D HA 0.031 4.666 4.640 -0.008 0.000 0.218 360 D C -0.518 175.748 176.300 -0.056 0.000 1.112 360 D CA -0.601 53.384 54.000 -0.025 0.000 0.834 360 D CB -0.618 40.138 40.800 -0.075 0.000 0.953 360 D HN 0.393 nan 8.370 nan 0.000 0.505 361 Y N 2.395 122.719 120.300 0.039 0.000 2.404 361 Y HA 0.297 4.842 4.550 -0.008 0.000 0.344 361 Y C -1.709 174.199 175.900 0.013 0.000 0.995 361 Y CA -2.071 56.048 58.100 0.032 0.000 1.201 361 Y CB 0.825 39.311 38.460 0.044 0.000 1.151 361 Y HN -0.043 nan 8.280 nan 0.000 0.517 362 P HA 0.152 nan 4.420 nan 0.000 0.274 362 P C -0.537 176.798 177.300 0.059 0.000 1.237 362 P CA -0.288 62.857 63.100 0.075 0.000 0.793 362 P CB 1.474 33.202 31.700 0.046 0.000 0.977 363 S N 0.550 116.269 115.700 0.032 0.000 2.693 363 S HA 0.375 4.840 4.470 -0.008 0.000 0.276 363 S C 0.760 175.362 174.600 0.003 0.000 1.192 363 S CA -0.691 57.515 58.200 0.011 0.000 0.994 363 S CB 0.279 63.482 63.200 0.006 0.000 1.012 363 S HN 0.314 nan 8.310 nan 0.000 0.550 364 L N 0.000 121.217 121.223 -0.010 0.000 2.949 364 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 364 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 364 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502