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 3ggr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KCLVTGGNVK VLGKAVHSLS RIGDELYLEP LEDGLSLRTV NSSRSAYACF DATA SEQUENCE LFAPLFFQQY QAATPGQDLL RCKILMKSFL SVFRSLAMLE KTVEKCCISL DATA SEQUENCE NGRSSRLVVQ LHCKFGVRKT HNLSFQDCES LQAVFDPASC PHMLRAPARV DATA SEQUENCE LGEAVLPFSP ALAEVTLGIG RGRRVILRSY HEEEADSTAK AMVTEMCLGE DATA SEQUENCE EDFQQLQAQE GVAITFCLKE FRGLLSFAES ANLNLSIHFD APGRPAIFTI DATA SEQUENCE KDSLLDGHFV LATL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.604 176.600 0.006 0.000 0.988 2 K CA 0.000 56.291 56.287 0.006 0.000 0.838 2 K CB 0.000 32.507 32.500 0.012 0.000 1.064 3 C N 3.148 122.484 119.300 0.059 0.000 2.887 3 C HA 0.346 4.758 4.460 -0.081 0.000 0.379 3 C C -0.713 174.421 174.990 0.240 0.000 1.064 3 C CA -0.989 58.026 59.018 -0.006 0.000 1.282 3 C CB -0.029 27.544 27.740 -0.277 0.000 1.749 3 C HN 0.776 nan 8.230 nan 0.000 0.489 4 L N 3.179 124.647 121.223 0.408 0.000 2.264 4 L HA 0.677 4.968 4.340 -0.081 0.000 0.287 4 L C -0.196 177.003 176.870 0.547 0.000 1.039 4 L CA -0.139 54.962 54.840 0.435 0.000 0.829 4 L CB 0.740 42.955 42.059 0.260 0.000 1.211 4 L HN 0.678 nan 8.230 nan 0.000 0.427 5 V N 5.097 125.217 119.914 0.344 0.000 2.465 5 V HA 0.486 4.557 4.120 -0.081 0.000 0.279 5 V C 0.115 176.194 176.094 -0.025 0.000 1.045 5 V CA 0.103 62.349 62.300 -0.089 0.000 0.938 5 V CB 1.854 33.454 31.823 -0.372 0.000 0.986 5 V HN 0.858 nan 8.190 nan 0.000 0.467 6 T N 4.279 118.796 114.554 -0.062 0.000 2.924 6 T HA 0.720 5.021 4.350 -0.081 0.000 0.291 6 T C 0.464 175.123 174.700 -0.068 0.000 1.045 6 T CA 0.761 62.842 62.100 -0.032 0.000 1.015 6 T CB 1.114 69.985 68.868 0.006 0.000 1.103 6 T HN 1.864 nan 8.240 nan 0.000 0.496 7 G N 2.231 111.000 108.800 -0.053 0.000 2.596 7 G HA2 -0.247 3.664 3.960 -0.081 0.000 0.295 7 G HA3 -0.247 3.664 3.960 -0.081 0.000 0.295 7 G C 1.227 176.077 174.900 -0.083 0.000 1.240 7 G CA 0.607 45.672 45.100 -0.060 0.000 0.985 7 G HN 1.529 nan 8.290 nan 0.000 0.555 8 G N -0.108 108.639 108.800 -0.088 0.000 2.471 8 G HA2 -0.114 3.797 3.960 -0.081 0.000 0.219 8 G HA3 -0.114 3.797 3.960 -0.081 0.000 0.219 8 G C 1.523 176.336 174.900 -0.145 0.000 1.125 8 G CA 1.488 46.528 45.100 -0.099 0.000 0.775 8 G HN 0.635 nan 8.290 nan 0.000 0.548 9 N N 0.533 119.106 118.700 -0.211 0.000 2.166 9 N HA -0.109 4.582 4.740 -0.081 0.000 0.186 9 N C 2.355 177.732 175.510 -0.222 0.000 1.019 9 N CA 0.876 53.730 53.050 -0.327 0.000 0.856 9 N CB -0.353 37.858 38.487 -0.459 0.000 0.993 9 N HN 0.147 nan 8.380 nan 0.000 0.426 10 V N 1.859 121.683 119.914 -0.150 0.000 2.277 10 V HA -0.306 3.766 4.120 -0.081 0.000 0.253 10 V C 2.547 178.640 176.094 -0.001 0.000 1.067 10 V CA 1.862 64.120 62.300 -0.070 0.000 1.047 10 V CB -0.432 31.341 31.823 -0.084 0.000 0.649 10 V HN 0.398 nan 8.190 nan 0.000 0.447 11 K N -0.329 120.055 120.400 -0.026 0.000 2.057 11 K HA -0.155 4.116 4.320 -0.081 0.000 0.207 11 K C 1.922 178.568 176.600 0.076 0.000 1.049 11 K CA 1.855 58.151 56.287 0.014 0.000 0.931 11 K CB -0.135 32.352 32.500 -0.022 0.000 0.714 11 K HN 0.433 nan 8.250 nan 0.000 0.440 12 V N 1.485 121.427 119.914 0.046 0.000 2.594 12 V HA -0.218 3.853 4.120 -0.081 0.000 0.253 12 V C 2.232 178.490 176.094 0.273 0.000 1.069 12 V CA 1.331 63.740 62.300 0.182 0.000 1.082 12 V CB -0.481 31.387 31.823 0.075 0.000 0.680 12 V HN 0.311 nan 8.190 nan 0.000 0.469 13 L N 1.188 122.447 121.223 0.060 0.000 2.162 13 L HA 0.249 4.540 4.340 -0.081 0.000 0.205 13 L C 2.373 179.248 176.870 0.008 0.000 1.086 13 L CA 1.811 56.592 54.840 -0.097 0.000 0.778 13 L CB -0.879 40.999 42.059 -0.300 0.000 0.928 13 L HN 0.236 nan 8.230 nan 0.000 0.446 14 G N -0.288 108.642 108.800 0.217 0.000 2.446 14 G HA2 -0.261 3.650 3.960 -0.081 0.000 0.217 14 G HA3 -0.261 3.650 3.960 -0.081 0.000 0.217 14 G C 1.615 176.646 174.900 0.218 0.000 1.168 14 G CA 0.857 46.153 45.100 0.327 0.000 0.771 14 G HN 0.347 nan 8.290 nan 0.000 0.551 15 K N 0.658 121.204 120.400 0.244 0.000 2.097 15 K HA 0.083 4.354 4.320 -0.081 0.000 0.205 15 K C 2.942 179.732 176.600 0.317 0.000 1.050 15 K CA 0.863 57.357 56.287 0.344 0.000 0.938 15 K CB -0.202 32.557 32.500 0.432 0.000 0.718 15 K HN 0.281 nan 8.250 nan 0.000 0.442 16 A N 1.382 124.305 122.820 0.172 0.000 1.858 16 A HA -0.125 4.147 4.320 -0.081 0.000 0.216 16 A C 2.441 179.729 177.584 -0.495 0.000 1.190 16 A CA 1.480 53.313 52.037 -0.339 0.000 0.617 16 A CB -0.741 18.346 19.000 0.144 0.000 0.827 16 A HN 0.055 nan 8.150 nan 0.000 0.443 17 V N -0.049 119.733 119.914 -0.221 0.000 2.343 17 V HA -0.293 3.778 4.120 -0.081 0.000 0.247 17 V C 2.494 178.541 176.094 -0.078 0.000 1.051 17 V CA 2.156 64.351 62.300 -0.175 0.000 1.036 17 V CB -1.132 30.641 31.823 -0.083 0.000 0.654 17 V HN 0.770 nan 8.190 nan 0.000 0.451 18 H N -0.114 118.928 119.070 -0.046 0.000 2.353 18 H HA -0.202 4.318 4.556 -0.059 0.000 0.298 18 H C 2.633 177.943 175.328 -0.030 0.000 1.103 18 H CA 2.010 58.060 56.048 0.003 0.000 1.293 18 H CB 0.055 29.850 29.762 0.055 0.000 1.372 18 H HN 0.470 nan 8.280 nan 0.000 0.501 19 S N -0.169 115.493 115.700 -0.063 0.000 2.356 19 S HA -0.115 4.306 4.470 -0.081 0.000 0.223 19 S C 2.221 176.784 174.600 -0.061 0.000 1.032 19 S CA 0.962 59.118 58.200 -0.074 0.000 1.005 19 S CB -0.231 62.899 63.200 -0.117 0.000 0.867 19 S HN 0.258 nan 8.310 nan 0.000 0.449 20 L N 2.438 123.543 121.223 -0.197 0.000 2.131 20 L HA 0.002 4.293 4.340 -0.081 0.000 0.210 20 L C 2.667 179.459 176.870 -0.129 0.000 1.092 20 L CA 2.054 56.804 54.840 -0.150 0.000 0.759 20 L CB -1.473 40.445 42.059 -0.235 0.000 0.903 20 L HN 0.599 nan 8.230 nan 0.000 0.435 21 S N -0.240 115.365 115.700 -0.158 0.000 2.595 21 S HA -0.142 4.279 4.470 -0.081 0.000 0.235 21 S C 1.507 176.010 174.600 -0.162 0.000 0.974 21 S CA 0.390 58.503 58.200 -0.146 0.000 0.942 21 S CB -0.546 62.568 63.200 -0.143 0.000 0.766 21 S HN 0.647 nan 8.310 nan 0.000 0.536 22 R N -0.592 119.820 120.500 -0.146 0.000 2.662 22 R HA 0.563 4.854 4.340 -0.081 0.000 0.396 22 R C 0.540 176.824 176.300 -0.027 0.000 1.096 22 R CA -0.222 55.826 56.100 -0.087 0.000 1.081 22 R CB -0.120 30.124 30.300 -0.094 0.000 1.382 22 R HN 0.426 nan 8.270 nan 0.000 0.580 23 I N -1.104 119.438 120.570 -0.047 0.000 4.774 23 I HA 0.444 4.565 4.170 -0.081 0.000 0.330 23 I C 0.395 176.477 176.117 -0.059 0.000 1.287 23 I CA 0.176 61.441 61.300 -0.059 0.000 1.311 23 I CB 1.726 39.637 38.000 -0.149 0.000 1.315 23 I HN 0.344 nan 8.210 nan 0.000 0.459 24 G N -0.842 107.927 108.800 -0.052 0.000 2.682 24 G HA2 0.284 4.196 3.960 -0.081 0.000 0.303 24 G HA3 0.284 4.196 3.960 -0.081 0.000 0.303 24 G C -1.177 173.715 174.900 -0.013 0.000 1.341 24 G CA -0.166 44.920 45.100 -0.023 0.000 0.784 24 G HN -0.060 nan 8.290 nan 0.000 0.497 25 D N -0.653 119.751 120.400 0.006 0.000 2.500 25 D HA 0.249 4.840 4.640 -0.081 0.000 0.217 25 D C -0.001 176.304 176.300 0.007 0.000 1.159 25 D CA 0.254 54.260 54.000 0.009 0.000 0.828 25 D CB 0.952 41.762 40.800 0.015 0.000 1.039 25 D HN 0.374 nan 8.370 nan 0.000 0.512 26 E N 0.237 120.442 120.200 0.009 0.000 2.390 26 E HA 0.493 4.794 4.350 -0.081 0.000 0.277 26 E C -1.615 174.963 176.600 -0.036 0.000 0.939 26 E CA -1.030 55.351 56.400 -0.031 0.000 0.769 26 E CB 2.743 32.415 29.700 -0.047 0.000 1.251 26 E HN -0.149 nan 8.360 nan 0.000 0.450 27 L N 1.955 123.078 121.223 -0.167 0.000 2.356 27 L HA 0.395 4.686 4.340 -0.081 0.000 0.277 27 L C -1.733 174.988 176.870 -0.250 0.000 0.996 27 L CA -0.401 54.334 54.840 -0.175 0.000 0.822 27 L CB 0.895 42.739 42.059 -0.359 0.000 1.256 27 L HN 0.524 nan 8.230 nan 0.000 0.413 28 Y N 5.836 126.063 120.300 -0.123 0.000 2.802 28 Y HA 0.352 4.836 4.550 -0.109 0.000 0.330 28 Y C -0.053 175.807 175.900 -0.068 0.000 1.193 28 Y CA -0.529 57.530 58.100 -0.068 0.000 1.427 28 Y CB 0.799 39.252 38.460 -0.012 0.000 1.357 28 Y HN 0.435 nan 8.280 nan 0.000 0.501 29 L N 3.980 125.176 121.223 -0.044 0.000 2.515 29 L HA 0.144 4.436 4.340 -0.081 0.000 0.281 29 L C -0.164 176.734 176.870 0.047 0.000 1.131 29 L CA 0.504 55.325 54.840 -0.030 0.000 0.905 29 L CB -0.026 41.974 42.059 -0.098 0.000 1.246 29 L HN 0.451 nan 8.230 nan 0.000 0.463 30 E N 7.357 127.613 120.200 0.093 0.000 2.129 30 E HA 0.371 4.672 4.350 -0.081 0.000 0.268 30 E C -2.356 174.318 176.600 0.123 0.000 0.900 30 E CA -1.928 54.534 56.400 0.104 0.000 0.755 30 E CB 1.230 31.000 29.700 0.117 0.000 1.117 30 E HN 0.390 nan 8.360 nan 0.000 0.410 31 P HA 0.416 nan 4.420 nan 0.000 0.279 31 P C -0.875 176.516 177.300 0.152 0.000 1.252 31 P CA -0.601 62.609 63.100 0.183 0.000 0.811 31 P CB 1.460 33.226 31.700 0.110 0.000 1.035 32 L N 0.176 121.538 121.223 0.232 0.000 2.781 32 L HA 0.087 4.378 4.340 -0.081 0.000 0.256 32 L C 1.444 178.456 176.870 0.237 0.000 0.930 32 L CA -0.379 54.553 54.840 0.153 0.000 0.967 32 L CB 1.457 43.585 42.059 0.115 0.000 1.551 32 L HN 0.495 nan 8.230 nan 0.000 0.445 33 E N 0.035 120.318 120.200 0.138 0.000 2.219 33 E HA -0.258 4.043 4.350 -0.081 0.000 0.198 33 E C 0.183 176.927 176.600 0.240 0.000 0.998 33 E CA 2.132 58.632 56.400 0.168 0.000 0.818 33 E CB 0.033 29.770 29.700 0.062 0.000 0.741 33 E HN 0.735 nan 8.360 nan 0.000 0.477 34 D N 0.353 120.840 120.400 0.145 0.000 2.349 34 D HA 0.218 4.809 4.640 -0.081 0.000 0.224 34 D C 0.177 176.502 176.300 0.040 0.000 1.029 34 D CA 1.144 55.189 54.000 0.075 0.000 0.879 34 D CB 0.776 41.581 40.800 0.009 0.000 0.906 34 D HN 0.393 nan 8.370 nan 0.000 0.528 35 G N -0.451 108.389 108.800 0.066 0.000 2.353 35 G HA2 0.125 4.036 3.960 -0.081 0.000 0.308 35 G HA3 0.125 4.036 3.960 -0.081 0.000 0.308 35 G C -1.606 173.257 174.900 -0.061 0.000 1.418 35 G CA -1.093 43.887 45.100 -0.200 0.000 0.966 35 G HN 0.161 nan 8.290 nan 0.000 0.638 36 L N 1.573 122.659 121.223 -0.229 0.000 2.462 36 L HA 0.611 4.903 4.340 -0.081 0.000 0.272 36 L C 0.912 177.908 176.870 0.211 0.000 1.166 36 L CA 0.446 55.328 54.840 0.069 0.000 0.880 36 L CB 0.723 42.786 42.059 0.006 0.000 1.142 36 L HN 1.189 nan 8.230 nan 0.000 0.473 37 S N 5.970 121.783 115.700 0.188 0.000 2.489 37 S HA 0.625 5.047 4.470 -0.081 0.000 0.291 37 S C -0.452 174.273 174.600 0.209 0.000 1.151 37 S CA -0.893 57.426 58.200 0.199 0.000 1.082 37 S CB 1.080 64.367 63.200 0.145 0.000 1.019 37 S HN 0.655 nan 8.310 nan 0.000 0.492 38 L N 3.500 124.876 121.223 0.256 0.000 2.335 38 L HA 0.489 4.780 4.340 -0.081 0.000 0.268 38 L C 0.667 177.611 176.870 0.124 0.000 1.037 38 L CA -0.457 54.488 54.840 0.174 0.000 0.895 38 L CB 0.613 42.804 42.059 0.219 0.000 1.266 38 L HN 0.712 nan 8.230 nan 0.000 0.439 39 R N 1.302 121.868 120.500 0.110 0.000 2.543 39 R HA 0.670 4.962 4.340 -0.081 0.000 0.268 39 R C -0.502 175.817 176.300 0.031 0.000 1.067 39 R CA -0.078 56.061 56.100 0.066 0.000 1.142 39 R CB 1.670 32.057 30.300 0.146 0.000 1.110 39 R HN 0.441 nan 8.270 nan 0.000 0.549 40 T N 0.859 115.355 114.554 -0.097 0.000 3.168 40 T HA 0.267 4.569 4.350 -0.081 0.000 0.373 40 T C -1.855 172.765 174.700 -0.133 0.000 1.681 40 T CA -0.588 61.486 62.100 -0.043 0.000 1.135 40 T CB 1.050 69.888 68.868 -0.049 0.000 1.477 40 T HN 0.231 nan 8.240 nan 0.000 0.480 41 V N 4.439 124.317 119.914 -0.059 0.000 2.715 41 V HA 0.544 4.615 4.120 -0.081 0.000 0.310 41 V C 0.685 176.772 176.094 -0.012 0.000 1.054 41 V CA -0.972 61.310 62.300 -0.030 0.000 0.928 41 V CB 1.814 33.623 31.823 -0.022 0.000 1.007 41 V HN 1.083 nan 8.190 nan 0.000 0.437 42 N N 1.890 120.580 118.700 -0.016 0.000 1.914 42 N HA -0.188 4.504 4.740 -0.081 0.000 0.307 42 N C 1.455 176.974 175.510 0.016 0.000 1.207 42 N CA 1.100 54.151 53.050 0.001 0.000 0.818 42 N CB 0.546 39.041 38.487 0.013 0.000 1.034 42 N HN 0.883 nan 8.380 nan 0.000 0.488 43 S N -0.240 115.470 115.700 0.017 0.000 2.465 43 S HA -0.124 4.298 4.470 -0.081 0.000 0.241 43 S C 0.949 175.562 174.600 0.022 0.000 1.000 43 S CA 1.302 59.515 58.200 0.022 0.000 0.964 43 S CB 0.030 63.241 63.200 0.018 0.000 0.763 43 S HN 0.502 nan 8.310 nan 0.000 0.512 44 S N 0.241 115.952 115.700 0.019 0.000 2.733 44 S HA 0.394 4.815 4.470 -0.081 0.000 0.247 44 S C 0.244 174.853 174.600 0.016 0.000 1.043 44 S CA -0.684 57.526 58.200 0.018 0.000 1.066 44 S CB 0.162 63.373 63.200 0.018 0.000 1.045 44 S HN 0.419 nan 8.310 nan 0.000 0.586 45 R N 1.566 122.076 120.500 0.015 0.000 3.336 45 R HA -0.171 4.120 4.340 -0.081 0.000 0.260 45 R C 0.855 177.164 176.300 0.015 0.000 1.032 45 R CA 0.813 56.919 56.100 0.010 0.000 0.693 45 R CB -2.181 28.120 30.300 0.001 0.000 1.134 45 R HN 0.672 nan 8.270 nan 0.000 0.433 46 S N -1.817 113.898 115.700 0.025 0.000 2.514 46 S HA 0.399 4.821 4.470 -0.081 0.000 0.223 46 S C 0.460 175.089 174.600 0.049 0.000 1.046 46 S CA 0.318 58.538 58.200 0.034 0.000 0.914 46 S CB 1.117 64.339 63.200 0.037 0.000 0.807 46 S HN 0.530 nan 8.310 nan 0.000 0.497 47 A N 0.799 123.649 122.820 0.049 0.000 2.437 47 A HA 0.640 4.912 4.320 -0.081 0.000 0.293 47 A C -1.130 176.481 177.584 0.046 0.000 1.038 47 A CA -0.776 51.298 52.037 0.062 0.000 0.708 47 A CB 0.641 19.678 19.000 0.062 0.000 1.251 47 A HN 0.631 nan 8.150 nan 0.000 0.409 48 Y N 2.143 122.381 120.300 -0.103 0.000 2.519 48 Y HA 0.799 5.312 4.550 -0.063 0.000 0.324 48 Y C -0.147 175.588 175.900 -0.275 0.000 1.214 48 Y CA -0.451 57.558 58.100 -0.153 0.000 1.260 48 Y CB 1.647 40.043 38.460 -0.108 0.000 1.311 48 Y HN 1.266 nan 8.280 nan 0.000 0.505 49 A N 2.421 124.497 122.820 -1.240 0.000 2.480 49 A HA 0.526 4.797 4.320 -0.081 0.000 0.289 49 A C -1.851 175.210 177.584 -0.873 0.000 1.044 49 A CA -0.521 50.751 52.037 -1.275 0.000 0.761 49 A CB 0.432 18.562 19.000 -1.450 0.000 1.289 49 A HN 1.098 nan 8.150 nan 0.000 0.401 50 C N 2.649 121.643 119.300 -0.511 0.000 2.498 50 C HA 0.887 5.298 4.460 -0.081 0.000 0.316 50 C C -1.304 173.853 174.990 0.279 0.000 1.209 50 C CA -0.871 58.141 59.018 -0.010 0.000 1.518 50 C CB 0.170 27.985 27.740 0.124 0.000 2.147 50 C HN 0.733 nan 8.230 nan 0.000 0.483 51 F N 5.541 125.487 119.950 -0.007 0.000 2.445 51 F HA 0.543 5.053 4.527 -0.028 0.000 0.348 51 F C -0.092 175.571 175.800 -0.227 0.000 1.125 51 F CA -0.712 57.202 58.000 -0.144 0.000 0.983 51 F CB 1.458 40.423 39.000 -0.058 0.000 1.198 51 F HN 0.506 nan 8.300 nan 0.000 0.436 52 L N 4.817 125.883 121.223 -0.263 0.000 2.343 52 L HA 0.602 4.893 4.340 -0.081 0.000 0.275 52 L C -1.453 175.148 176.870 -0.448 0.000 1.056 52 L CA -0.469 54.272 54.840 -0.165 0.000 0.804 52 L CB 0.779 42.784 42.059 -0.090 0.000 1.203 52 L HN 0.346 nan 8.230 nan 0.000 0.440 53 F N 3.685 123.703 119.950 0.113 0.000 2.612 53 F HA 0.614 5.082 4.527 -0.098 0.000 0.332 53 F C 0.451 176.310 175.800 0.097 0.000 1.167 53 F CA -0.778 57.331 58.000 0.182 0.000 0.970 53 F CB 1.281 40.483 39.000 0.338 0.000 1.234 53 F HN 0.642 nan 8.300 nan 0.000 0.453 54 A N 4.653 127.577 122.820 0.174 0.000 2.546 54 A HA 0.258 4.529 4.320 -0.081 0.000 0.243 54 A C -1.582 176.068 177.584 0.111 0.000 1.063 54 A CA -0.904 51.167 52.037 0.057 0.000 0.757 54 A CB -0.023 18.956 19.000 -0.035 0.000 0.991 54 A HN 0.626 nan 8.150 nan 0.000 0.503 55 P HA -0.206 nan 4.420 nan 0.000 0.218 55 P C 1.366 178.801 177.300 0.224 0.000 1.147 55 P CA 0.966 64.098 63.100 0.053 0.000 0.827 55 P CB 0.082 31.877 31.700 0.158 0.000 0.778 56 L N -2.572 118.737 121.223 0.145 0.000 2.131 56 L HA -0.143 4.148 4.340 -0.081 0.000 0.210 56 L C 2.106 179.104 176.870 0.214 0.000 1.092 56 L CA 1.268 56.180 54.840 0.121 0.000 0.759 56 L CB -0.520 41.538 42.059 -0.002 0.000 0.903 56 L HN -0.121 nan 8.230 nan 0.000 0.435 57 F N -0.803 119.225 119.950 0.131 0.000 2.293 57 F HA -0.051 4.427 4.527 -0.082 0.000 0.300 57 F C 1.110 176.879 175.800 -0.051 0.000 1.086 57 F CA 0.045 58.069 58.000 0.039 0.000 1.375 57 F CB -0.600 38.420 39.000 0.032 0.000 1.045 57 F HN -0.150 nan 8.300 nan 0.000 0.516 58 F N -0.199 119.891 119.950 0.233 0.000 2.382 58 F HA 0.139 4.612 4.527 -0.090 0.000 0.331 58 F C 1.811 177.698 175.800 0.146 0.000 1.121 58 F CA -0.210 57.884 58.000 0.157 0.000 1.183 58 F CB 0.650 39.734 39.000 0.140 0.000 1.207 58 F HN -0.262 nan 8.300 nan 0.000 0.555 59 Q N 0.763 120.743 119.800 0.299 0.000 2.079 59 Q HA -0.050 4.241 4.340 -0.081 0.000 0.200 59 Q C -0.438 175.699 176.000 0.228 0.000 0.974 59 Q CA 1.640 57.568 55.803 0.208 0.000 0.840 59 Q CB 0.229 29.058 28.738 0.152 0.000 0.898 59 Q HN 0.680 nan 8.270 nan 0.000 0.430 60 Q N -1.119 118.856 119.800 0.291 0.000 2.379 60 Q HA 0.429 4.720 4.340 -0.081 0.000 0.278 60 Q C -1.951 174.212 176.000 0.272 0.000 1.068 60 Q CA -0.859 55.083 55.803 0.232 0.000 0.816 60 Q CB 2.330 31.161 28.738 0.155 0.000 1.387 60 Q HN 0.169 nan 8.270 nan 0.000 0.413 61 Y N 1.585 121.906 120.300 0.034 0.000 2.399 61 Y HA 0.383 4.883 4.550 -0.083 0.000 0.327 61 Y C -1.836 174.044 175.900 -0.034 0.000 1.111 61 Y CA -0.474 57.590 58.100 -0.061 0.000 1.047 61 Y CB 2.003 40.411 38.460 -0.086 0.000 1.259 61 Y HN 0.663 nan 8.280 nan 0.000 0.434 62 Q N 4.771 124.162 119.800 -0.681 0.000 2.271 62 Q HA 0.810 5.101 4.340 -0.081 0.000 0.268 62 Q C -1.830 173.813 176.000 -0.596 0.000 1.021 62 Q CA -0.036 55.450 55.803 -0.528 0.000 0.802 62 Q CB 1.880 30.487 28.738 -0.219 0.000 1.282 62 Q HN 0.845 nan 8.270 nan 0.000 0.431 63 A N 2.900 125.431 122.820 -0.482 0.000 2.602 63 A HA 0.717 4.989 4.320 -0.081 0.000 0.238 63 A C 0.096 177.586 177.584 -0.156 0.000 0.863 63 A CA 0.055 51.921 52.037 -0.285 0.000 1.148 63 A CB -0.121 18.715 19.000 -0.273 0.000 1.227 63 A HN 1.077 nan 8.150 nan 0.000 0.460 64 A N 0.385 123.123 122.820 -0.136 0.000 2.613 64 A HA 0.325 4.596 4.320 -0.081 0.000 0.230 64 A C 1.892 179.446 177.584 -0.051 0.000 1.051 64 A CA 1.047 53.036 52.037 -0.079 0.000 0.754 64 A CB -0.188 18.774 19.000 -0.064 0.000 0.979 64 A HN 1.642 nan 8.150 nan 0.000 0.510 65 T N 0.322 114.856 114.554 -0.034 0.000 2.685 65 T HA -0.084 4.218 4.350 -0.081 0.000 0.268 65 T C -0.875 173.814 174.700 -0.019 0.000 1.034 65 T CA 1.015 63.102 62.100 -0.022 0.000 1.149 65 T CB -1.915 66.944 68.868 -0.014 0.000 0.860 65 T HN 0.688 nan 8.240 nan 0.000 0.449 66 P HA 0.323 nan 4.420 nan 0.000 0.257 66 P C 0.672 177.965 177.300 -0.013 0.000 1.153 66 P CA 1.383 64.474 63.100 -0.015 0.000 0.762 66 P CB -0.704 30.986 31.700 -0.016 0.000 0.743 67 G N 2.873 111.668 108.800 -0.009 0.000 2.692 67 G HA2 -0.175 3.736 3.960 -0.081 0.000 0.686 67 G HA3 -0.175 3.736 3.960 -0.081 0.000 0.686 67 G C -0.304 174.593 174.900 -0.005 0.000 1.243 67 G CA -0.514 44.583 45.100 -0.006 0.000 0.782 67 G HN 0.559 nan 8.290 nan 0.000 0.625 68 Q N -0.430 119.368 119.800 -0.003 0.000 2.201 68 Q HA 0.287 4.578 4.340 -0.081 0.000 0.236 68 Q C 0.556 176.557 176.000 0.000 0.000 0.857 68 Q CA 0.086 55.889 55.803 -0.001 0.000 1.025 68 Q CB 0.128 28.866 28.738 -0.000 0.000 1.124 68 Q HN 0.711 nan 8.270 nan 0.000 0.473 69 D N -0.148 120.252 120.400 -0.001 0.000 2.417 69 D HA -0.025 4.567 4.640 -0.081 0.000 0.250 69 D C -0.576 175.725 176.300 0.003 0.000 1.166 69 D CA -0.300 53.700 54.000 0.000 0.000 0.881 69 D CB 0.679 41.478 40.800 -0.001 0.000 1.164 69 D HN 0.074 nan 8.370 nan 0.000 0.467 70 L N 4.802 126.027 121.223 0.004 0.000 2.699 70 L HA 0.101 4.392 4.340 -0.081 0.000 0.283 70 L C 0.065 176.940 176.870 0.009 0.000 1.166 70 L CA 0.394 55.239 54.840 0.008 0.000 1.043 70 L CB -0.164 41.899 42.059 0.007 0.000 1.369 70 L HN 0.539 nan 8.230 nan 0.000 0.462 71 L N 5.383 126.612 121.223 0.011 0.000 2.536 71 L HA 0.319 4.610 4.340 -0.081 0.000 0.242 71 L C -0.354 176.530 176.870 0.023 0.000 1.280 71 L CA 0.128 54.975 54.840 0.012 0.000 1.221 71 L CB -0.862 41.199 42.059 0.004 0.000 1.449 71 L HN 0.368 nan 8.230 nan 0.000 0.405 72 R N 0.981 121.495 120.500 0.023 0.000 2.538 72 R HA 0.536 4.828 4.340 -0.081 0.000 0.292 72 R C -1.306 174.996 176.300 0.005 0.000 1.008 72 R CA -0.695 55.424 56.100 0.032 0.000 0.896 72 R CB 0.820 31.153 30.300 0.055 0.000 1.187 72 R HN 0.171 nan 8.270 nan 0.000 0.440 73 C N 1.686 120.979 119.300 -0.011 0.000 2.417 73 C HA 0.619 5.031 4.460 -0.081 0.000 0.324 73 C C 0.279 175.198 174.990 -0.118 0.000 1.240 73 C CA -0.931 58.064 59.018 -0.038 0.000 1.632 73 C CB 1.359 29.096 27.740 -0.005 0.000 2.241 73 C HN 0.626 nan 8.230 nan 0.000 0.499 74 K N 2.378 122.677 120.400 -0.168 0.000 2.203 74 K HA 0.899 5.170 4.320 -0.081 0.000 0.251 74 K C -1.086 175.385 176.600 -0.215 0.000 0.944 74 K CA -0.374 55.720 56.287 -0.322 0.000 0.829 74 K CB 0.888 33.199 32.500 -0.315 0.000 1.125 74 K HN 0.775 nan 8.250 nan 0.000 0.430 75 I N 2.246 122.673 120.570 -0.239 0.000 2.731 75 I HA 0.130 4.251 4.170 -0.081 0.000 0.289 75 I C -1.088 174.985 176.117 -0.074 0.000 1.399 75 I CA -1.173 60.064 61.300 -0.105 0.000 1.048 75 I CB 1.302 39.275 38.000 -0.045 0.000 1.345 75 I HN 0.339 nan 8.210 nan 0.000 0.425 76 L N 4.499 125.716 121.223 -0.010 0.000 2.667 76 L HA -0.060 4.231 4.340 -0.081 0.000 0.278 76 L C 1.530 178.427 176.870 0.044 0.000 1.217 76 L CA 0.511 55.359 54.840 0.015 0.000 0.935 76 L CB 0.163 42.246 42.059 0.040 0.000 1.193 76 L HN 0.775 nan 8.230 nan 0.000 0.493 77 M N 3.386 122.999 119.600 0.022 0.000 2.106 77 M HA -0.208 4.223 4.480 -0.081 0.000 0.259 77 M C 1.731 178.097 176.300 0.110 0.000 1.068 77 M CA 1.894 57.221 55.300 0.045 0.000 1.100 77 M CB -0.272 32.332 32.600 0.005 0.000 1.351 77 M HN 0.527 nan 8.290 nan 0.000 0.404 78 K N -0.689 119.758 120.400 0.080 0.000 2.288 78 K HA -0.004 4.268 4.320 -0.081 0.000 0.201 78 K C 1.881 178.538 176.600 0.094 0.000 1.048 78 K CA 1.305 57.640 56.287 0.081 0.000 0.956 78 K CB -0.211 32.320 32.500 0.052 0.000 0.746 78 K HN 0.587 nan 8.250 nan 0.000 0.461 79 S N -0.217 115.548 115.700 0.109 0.000 2.496 79 S HA -0.032 4.390 4.470 -0.081 0.000 0.224 79 S C 1.628 176.320 174.600 0.152 0.000 0.996 79 S CA 0.035 58.299 58.200 0.106 0.000 0.927 79 S CB -0.178 63.077 63.200 0.093 0.000 0.774 79 S HN 0.319 nan 8.310 nan 0.000 0.524 80 F N 1.569 121.545 119.950 0.045 0.000 2.343 80 F HA 0.319 4.810 4.527 -0.060 0.000 0.286 80 F C 1.746 177.619 175.800 0.122 0.000 1.057 80 F CA 0.305 58.351 58.000 0.076 0.000 1.365 80 F CB -0.292 38.729 39.000 0.035 0.000 1.114 80 F HN 0.216 nan 8.300 nan 0.000 0.545 81 L N 0.355 121.774 121.223 0.327 0.000 2.012 81 L HA -0.167 4.124 4.340 -0.081 0.000 0.210 81 L C 2.025 178.975 176.870 0.133 0.000 1.073 81 L CA 2.448 57.431 54.840 0.239 0.000 0.748 81 L CB -1.178 40.999 42.059 0.196 0.000 0.891 81 L HN 0.096 nan 8.230 nan 0.000 0.431 82 S N -1.193 114.559 115.700 0.087 0.000 2.515 82 S HA -0.033 4.389 4.470 -0.081 0.000 0.231 82 S C 1.851 176.441 174.600 -0.016 0.000 0.987 82 S CA 0.910 59.134 58.200 0.041 0.000 0.936 82 S CB -0.200 63.022 63.200 0.037 0.000 0.766 82 S HN 0.357 nan 8.310 nan 0.000 0.528 83 V N -0.096 119.787 119.914 -0.051 0.000 2.488 83 V HA 0.050 4.121 4.120 -0.081 0.000 0.246 83 V C 1.472 177.445 176.094 -0.203 0.000 1.046 83 V CA 1.385 63.597 62.300 -0.146 0.000 1.053 83 V CB -0.354 31.348 31.823 -0.202 0.000 0.679 83 V HN 0.498 nan 8.190 nan 0.000 0.458 84 F N 0.389 120.191 119.950 -0.247 0.000 2.746 84 F HA 0.111 4.606 4.527 -0.053 0.000 0.297 84 F C 2.283 178.028 175.800 -0.093 0.000 1.113 84 F CA 0.367 58.236 58.000 -0.218 0.000 1.367 84 F CB 0.214 39.032 39.000 -0.302 0.000 1.111 84 F HN 0.094 nan 8.300 nan 0.000 0.590 85 R N -1.954 118.601 120.500 0.092 0.000 2.167 85 R HA 0.141 4.432 4.340 -0.081 0.000 0.201 85 R C 1.680 177.968 176.300 -0.020 0.000 1.024 85 R CA 1.053 57.188 56.100 0.058 0.000 1.053 85 R CB -0.663 29.696 30.300 0.098 0.000 0.987 85 R HN 0.027 nan 8.270 nan 0.000 0.493 86 S N 1.473 117.148 115.700 -0.040 0.000 2.679 86 S HA 0.170 4.592 4.470 -0.081 0.000 0.233 86 S C 1.072 175.612 174.600 -0.100 0.000 0.951 86 S CA -0.250 57.914 58.200 -0.059 0.000 0.973 86 S CB -0.129 63.044 63.200 -0.044 0.000 0.778 86 S HN 0.448 nan 8.310 nan 0.000 0.477 87 L N -0.195 120.945 121.223 -0.139 0.000 2.924 87 L HA 0.659 4.951 4.340 -0.081 0.000 0.172 87 L C 2.209 178.986 176.870 -0.154 0.000 1.292 87 L CA 1.365 56.100 54.840 -0.176 0.000 0.870 87 L CB -1.585 40.311 42.059 -0.271 0.000 1.305 87 L HN 0.102 nan 8.230 nan 0.000 0.535 88 A N 1.579 124.296 122.820 -0.172 0.000 1.940 88 A HA -0.193 4.079 4.320 -0.081 0.000 0.219 88 A C 2.336 179.861 177.584 -0.097 0.000 1.176 88 A CA 2.745 54.698 52.037 -0.139 0.000 0.631 88 A CB -0.973 17.945 19.000 -0.137 0.000 0.814 88 A HN 0.778 nan 8.150 nan 0.000 0.446 89 M N -1.555 117.996 119.600 -0.082 0.000 2.617 89 M HA -0.001 4.430 4.480 -0.081 0.000 0.258 89 M C 0.013 176.273 176.300 -0.067 0.000 1.067 89 M CA 1.241 56.501 55.300 -0.067 0.000 1.057 89 M CB -0.635 31.929 32.600 -0.060 0.000 1.397 89 M HN 0.108 nan 8.290 nan 0.000 0.499 90 L N 2.998 124.175 121.223 -0.078 0.000 2.990 90 L HA 0.198 4.489 4.340 -0.081 0.000 0.231 90 L C 0.505 177.325 176.870 -0.082 0.000 1.341 90 L CA -0.040 54.754 54.840 -0.077 0.000 1.208 90 L CB -0.640 41.370 42.059 -0.083 0.000 1.571 90 L HN 0.297 nan 8.230 nan 0.000 0.453 91 E N -0.341 119.815 120.200 -0.074 0.000 2.217 91 E HA -0.009 4.293 4.350 -0.081 0.000 0.279 91 E C 0.510 177.070 176.600 -0.066 0.000 1.068 91 E CA -0.110 56.247 56.400 -0.072 0.000 0.882 91 E CB 1.565 31.227 29.700 -0.064 0.000 1.039 91 E HN 0.081 nan 8.360 nan 0.000 0.418 92 K N 3.283 123.639 120.400 -0.074 0.000 2.056 92 K HA -0.034 4.237 4.320 -0.081 0.000 0.205 92 K C 1.569 178.136 176.600 -0.055 0.000 1.035 92 K CA 2.012 58.257 56.287 -0.071 0.000 0.955 92 K CB -0.309 32.132 32.500 -0.098 0.000 0.769 92 K HN 0.561 nan 8.250 nan 0.000 0.447 93 T N -2.117 112.405 114.554 -0.053 0.000 3.254 93 T HA 0.320 4.622 4.350 -0.081 0.000 0.267 93 T C -1.231 173.446 174.700 -0.038 0.000 0.946 93 T CA 0.410 62.486 62.100 -0.039 0.000 0.991 93 T CB 0.374 69.223 68.868 -0.031 0.000 1.205 93 T HN -0.005 nan 8.240 nan 0.000 0.494 94 V N 2.592 122.481 119.914 -0.043 0.000 2.863 94 V HA 0.419 4.491 4.120 -0.081 0.000 0.259 94 V C -1.839 174.230 176.094 -0.041 0.000 1.683 94 V CA -0.309 61.967 62.300 -0.041 0.000 0.892 94 V CB 1.555 33.359 31.823 -0.031 0.000 1.222 94 V HN 0.667 nan 8.190 nan 0.000 0.469 95 E N 6.370 126.543 120.200 -0.045 0.000 2.334 95 E HA 0.774 5.076 4.350 -0.081 0.000 0.256 95 E C -1.325 175.265 176.600 -0.016 0.000 0.958 95 E CA -1.197 55.183 56.400 -0.033 0.000 0.821 95 E CB 2.754 32.421 29.700 -0.055 0.000 1.269 95 E HN 0.575 nan 8.360 nan 0.000 0.413 96 K N -0.100 120.315 120.400 0.026 0.000 2.464 96 K HA 0.482 4.753 4.320 -0.081 0.000 0.253 96 K C -1.597 175.058 176.600 0.092 0.000 0.933 96 K CA -0.854 55.469 56.287 0.059 0.000 0.801 96 K CB 2.224 34.768 32.500 0.073 0.000 1.271 96 K HN 0.617 nan 8.250 nan 0.000 0.430 97 C N 1.393 120.728 119.300 0.058 0.000 2.563 97 C HA 0.706 5.118 4.460 -0.081 0.000 0.314 97 C C -0.726 174.337 174.990 0.122 0.000 1.199 97 C CA -0.393 58.643 59.018 0.030 0.000 1.564 97 C CB 0.523 28.224 27.740 -0.065 0.000 2.173 97 C HN 0.976 nan 8.230 nan 0.000 0.485 98 C N 7.143 126.511 119.300 0.113 0.000 2.442 98 C HA 0.609 5.020 4.460 -0.081 0.000 0.335 98 C C -0.625 174.451 174.990 0.142 0.000 1.134 98 C CA -0.492 58.626 59.018 0.168 0.000 1.344 98 C CB -0.578 27.270 27.740 0.179 0.000 1.956 98 C HN 0.835 nan 8.230 nan 0.000 0.438 99 I N 4.795 125.488 120.570 0.205 0.000 2.363 99 I HA 0.206 4.328 4.170 -0.081 0.000 0.292 99 I C 0.813 177.018 176.117 0.145 0.000 1.075 99 I CA 1.035 62.450 61.300 0.193 0.000 1.333 99 I CB 1.173 39.335 38.000 0.271 0.000 1.415 99 I HN 0.639 nan 8.210 nan 0.000 0.502 100 S N 7.821 123.592 115.700 0.117 0.000 2.488 100 S HA 0.533 4.955 4.470 -0.081 0.000 0.310 100 S C -0.345 174.308 174.600 0.089 0.000 1.093 100 S CA -0.912 57.344 58.200 0.095 0.000 1.129 100 S CB -0.405 62.848 63.200 0.087 0.000 0.989 100 S HN 0.398 nan 8.310 nan 0.000 0.479 101 L N 3.675 124.944 121.223 0.076 0.000 2.380 101 L HA 0.637 4.929 4.340 -0.081 0.000 0.273 101 L C 0.124 177.019 176.870 0.041 0.000 1.138 101 L CA -0.261 54.616 54.840 0.063 0.000 0.832 101 L CB 0.182 42.273 42.059 0.053 0.000 1.124 101 L HN 0.472 nan 8.230 nan 0.000 0.454 102 N N 0.936 119.659 118.700 0.038 0.000 2.335 102 N HA 0.590 5.281 4.740 -0.081 0.000 0.304 102 N C 0.930 176.451 175.510 0.017 0.000 1.135 102 N CA 0.108 53.173 53.050 0.025 0.000 0.817 102 N CB 1.979 40.482 38.487 0.027 0.000 1.294 102 N HN 0.793 nan 8.380 nan 0.000 0.497 103 G N 1.533 110.339 108.800 0.009 0.000 2.484 103 G HA2 -0.270 3.641 3.960 -0.081 0.000 0.215 103 G HA3 -0.270 3.641 3.960 -0.081 0.000 0.215 103 G C 1.330 176.236 174.900 0.009 0.000 1.219 103 G CA 0.817 45.921 45.100 0.005 0.000 0.791 103 G HN 0.698 nan 8.290 nan 0.000 0.550 104 R N 0.078 120.584 120.500 0.009 0.000 2.078 104 R HA 0.098 4.390 4.340 -0.081 0.000 0.224 104 R C 2.449 178.757 176.300 0.014 0.000 1.149 104 R CA 1.848 57.954 56.100 0.009 0.000 0.916 104 R CB -1.001 29.302 30.300 0.006 0.000 0.821 104 R HN 0.394 nan 8.270 nan 0.000 0.434 105 S N 0.258 115.966 115.700 0.013 0.000 2.967 105 S HA 0.141 4.562 4.470 -0.081 0.000 0.167 105 S C 0.125 174.742 174.600 0.028 0.000 0.696 105 S CA -0.270 57.941 58.200 0.018 0.000 0.874 105 S CB 0.051 63.255 63.200 0.006 0.000 0.718 105 S HN 0.384 nan 8.310 nan 0.000 0.634 106 S N 2.731 118.442 115.700 0.019 0.000 2.422 106 S HA 0.341 4.762 4.470 -0.081 0.000 0.283 106 S C 1.068 175.695 174.600 0.045 0.000 1.163 106 S CA -0.505 57.714 58.200 0.031 0.000 1.054 106 S CB 0.780 63.982 63.200 0.004 0.000 0.967 106 S HN 0.380 nan 8.310 nan 0.000 0.499 107 R N 1.183 121.718 120.500 0.060 0.000 2.179 107 R HA -0.169 4.122 4.340 -0.081 0.000 0.238 107 R C 0.230 176.574 176.300 0.072 0.000 1.119 107 R CA 1.473 57.608 56.100 0.058 0.000 0.915 107 R CB -0.255 30.078 30.300 0.054 0.000 0.870 107 R HN 0.395 nan 8.270 nan 0.000 0.432 108 L N 0.071 121.352 121.223 0.097 0.000 2.365 108 L HA 0.352 4.644 4.340 -0.081 0.000 0.273 108 L C -1.268 175.694 176.870 0.153 0.000 1.000 108 L CA -0.413 54.501 54.840 0.124 0.000 0.819 108 L CB 2.401 44.548 42.059 0.147 0.000 1.284 108 L HN -0.187 nan 8.230 nan 0.000 0.418 109 V N 5.168 125.173 119.914 0.152 0.000 2.447 109 V HA 0.517 4.588 4.120 -0.081 0.000 0.292 109 V C -0.756 175.402 176.094 0.106 0.000 1.021 109 V CA -0.684 61.715 62.300 0.166 0.000 0.850 109 V CB 1.884 33.833 31.823 0.210 0.000 1.005 109 V HN 0.437 nan 8.190 nan 0.000 0.426 110 V N 5.681 125.623 119.914 0.046 0.000 2.459 110 V HA 0.740 4.812 4.120 -0.081 0.000 0.295 110 V C -0.299 175.733 176.094 -0.103 0.000 1.029 110 V CA -0.516 61.786 62.300 0.003 0.000 0.874 110 V CB 1.600 33.419 31.823 -0.006 0.000 0.985 110 V HN 1.062 nan 8.190 nan 0.000 0.438 111 Q N 4.353 124.081 119.800 -0.119 0.000 2.416 111 Q HA 0.837 5.128 4.340 -0.081 0.000 0.281 111 Q C -2.152 173.687 176.000 -0.269 0.000 1.067 111 Q CA -1.013 54.666 55.803 -0.208 0.000 0.809 111 Q CB 2.418 31.036 28.738 -0.201 0.000 1.418 111 Q HN 0.393 nan 8.270 nan 0.000 0.411 112 L N 2.114 123.142 121.223 -0.325 0.000 2.385 112 L HA 0.500 4.791 4.340 -0.081 0.000 0.273 112 L C -0.992 175.664 176.870 -0.357 0.000 0.990 112 L CA -0.656 54.004 54.840 -0.300 0.000 0.821 112 L CB 1.273 43.187 42.059 -0.242 0.000 1.279 112 L HN 0.777 nan 8.230 nan 0.000 0.412 113 H N 1.620 120.643 119.070 -0.079 0.000 2.489 113 H HA 0.555 5.063 4.556 -0.080 0.000 0.322 113 H C -0.450 174.822 175.328 -0.094 0.000 1.091 113 H CA -0.269 55.737 56.048 -0.069 0.000 1.291 113 H CB 1.130 30.867 29.762 -0.042 0.000 1.436 113 H HN 0.584 nan 8.280 nan 0.000 0.480 114 C N 4.146 123.443 119.300 -0.005 0.000 3.370 114 C HA 0.264 4.675 4.460 -0.081 0.000 0.190 114 C C 0.532 175.426 174.990 -0.160 0.000 1.647 114 C CA -1.036 57.922 59.018 -0.100 0.000 1.277 114 C CB -1.650 25.996 27.740 -0.158 0.000 2.037 114 C HN 0.991 nan 8.230 nan 0.000 0.537 115 K N 0.573 120.924 120.400 -0.081 0.000 1.987 115 K HA -0.272 4.000 4.320 -0.081 0.000 0.206 115 K C 0.267 176.850 176.600 -0.029 0.000 1.587 115 K CA 1.709 57.959 56.287 -0.061 0.000 0.589 115 K CB -0.977 31.461 32.500 -0.104 0.000 0.682 115 K HN 0.700 nan 8.250 nan 0.000 0.876 116 F N 0.209 120.164 119.950 0.010 0.000 2.602 116 F HA 0.342 4.822 4.527 -0.079 0.000 0.367 116 F C 0.795 176.597 175.800 0.003 0.000 1.126 116 F CA 0.328 58.333 58.000 0.008 0.000 1.321 116 F CB 0.139 39.141 39.000 0.002 0.000 1.094 116 F HN 0.654 nan 8.300 nan 0.000 0.594 117 G N 3.056 111.971 108.800 0.192 0.000 2.929 117 G HA2 0.047 3.959 3.960 -0.081 0.000 0.335 117 G HA3 0.047 3.959 3.960 -0.081 0.000 0.335 117 G C -1.196 173.686 174.900 -0.031 0.000 1.054 117 G CA -0.464 44.688 45.100 0.087 0.000 1.067 117 G HN 0.970 nan 8.290 nan 0.000 0.472 118 V N 3.914 123.822 119.914 -0.010 0.000 2.532 118 V HA 0.810 4.882 4.120 -0.081 0.000 0.295 118 V C 0.844 176.881 176.094 -0.096 0.000 1.041 118 V CA -0.618 61.643 62.300 -0.065 0.000 0.926 118 V CB 1.735 33.532 31.823 -0.042 0.000 0.992 118 V HN 0.939 nan 8.190 nan 0.000 0.457 119 R N 3.717 124.128 120.500 -0.148 0.000 2.589 119 R HA 0.718 5.010 4.340 -0.081 0.000 0.293 119 R C -0.945 175.235 176.300 -0.201 0.000 0.963 119 R CA -0.973 55.035 56.100 -0.155 0.000 0.905 119 R CB 1.927 32.138 30.300 -0.149 0.000 1.144 119 R HN 0.596 nan 8.270 nan 0.000 0.459 120 K N 2.325 122.598 120.400 -0.212 0.000 2.723 120 K HA 0.113 4.384 4.320 -0.081 0.000 0.229 120 K C -1.218 175.119 176.600 -0.438 0.000 1.022 120 K CA -0.298 55.815 56.287 -0.290 0.000 1.045 120 K CB 1.550 33.906 32.500 -0.240 0.000 1.227 120 K HN 0.856 nan 8.250 nan 0.000 0.516 121 T N 0.667 115.010 114.554 -0.351 0.000 2.780 121 T HA 0.299 4.600 4.350 -0.081 0.000 0.294 121 T C -0.271 174.246 174.700 -0.305 0.000 0.949 121 T CA -0.502 61.416 62.100 -0.304 0.000 1.074 121 T CB 0.527 69.296 68.868 -0.165 0.000 0.910 121 T HN 0.393 nan 8.240 nan 0.000 0.501 122 H N 4.052 123.121 119.070 -0.000 0.000 2.597 122 H HA 0.336 4.843 4.556 -0.082 0.000 0.303 122 H C -0.098 175.250 175.328 0.033 0.000 1.057 122 H CA -0.776 55.283 56.048 0.018 0.000 1.261 122 H CB 0.516 30.285 29.762 0.013 0.000 1.397 122 H HN 0.616 nan 8.280 nan 0.000 0.461 123 N N 4.489 123.285 118.700 0.160 0.000 2.558 123 N HA 0.121 4.812 4.740 -0.081 0.000 0.233 123 N C -0.129 175.453 175.510 0.121 0.000 1.038 123 N CA -0.356 52.773 53.050 0.132 0.000 0.934 123 N CB 1.288 39.866 38.487 0.151 0.000 1.175 123 N HN 0.454 nan 8.380 nan 0.000 0.512 124 L N 1.706 122.994 121.223 0.108 0.000 2.485 124 L HA 0.032 4.323 4.340 -0.081 0.000 0.279 124 L C 1.187 178.126 176.870 0.115 0.000 1.124 124 L CA 0.088 54.989 54.840 0.103 0.000 0.888 124 L CB 0.351 42.461 42.059 0.084 0.000 1.217 124 L HN 0.333 nan 8.230 nan 0.000 0.464 125 S N 4.546 120.310 115.700 0.106 0.000 3.334 125 S HA 0.193 4.614 4.470 -0.081 0.000 0.188 125 S C 0.088 174.748 174.600 0.100 0.000 1.404 125 S CA -0.761 57.487 58.200 0.080 0.000 1.040 125 S CB -0.265 62.952 63.200 0.028 0.000 1.352 125 S HN 0.405 nan 8.310 nan 0.000 0.501 126 F N 3.086 123.035 119.950 -0.001 0.000 2.134 126 F HA 0.258 4.734 4.527 -0.084 0.000 0.269 126 F C 1.293 177.089 175.800 -0.008 0.000 1.175 126 F CA 0.636 58.634 58.000 -0.002 0.000 1.227 126 F CB 0.161 39.162 39.000 0.002 0.000 1.625 126 F HN 0.468 nan 8.300 nan 0.000 0.500 127 Q N 0.906 119.844 119.800 -1.436 0.000 2.487 127 Q HA -0.285 4.006 4.340 -0.081 0.000 0.279 127 Q C -0.412 175.287 176.000 -0.502 0.000 1.228 127 Q CA 1.059 56.328 55.803 -0.889 0.000 0.873 127 Q CB -2.513 26.028 28.738 -0.328 0.000 1.260 127 Q HN 0.807 nan 8.270 nan 0.000 0.471 128 D N -0.151 119.946 120.400 -0.505 0.000 6.826 128 D HA -0.127 4.465 4.640 -0.081 0.000 0.196 128 D C -0.785 175.415 176.300 -0.166 0.000 1.416 128 D CA 0.993 54.848 54.000 -0.242 0.000 0.858 128 D CB -0.289 40.398 40.800 -0.190 0.000 1.523 128 D HN 0.370 nan 8.370 nan 0.000 0.885 129 C N 3.595 122.822 119.300 -0.122 0.000 3.171 129 C HA 0.479 4.890 4.460 -0.081 0.000 0.336 129 C C -1.211 173.759 174.990 -0.034 0.000 1.198 129 C CA -0.896 58.080 59.018 -0.070 0.000 1.319 129 C CB 2.242 29.941 27.740 -0.068 0.000 1.682 129 C HN 0.500 nan 8.230 nan 0.000 0.497 130 E N 1.823 122.030 120.200 0.012 0.000 2.281 130 E HA 0.373 4.674 4.350 -0.081 0.000 0.266 130 E C -0.977 175.690 176.600 0.112 0.000 0.893 130 E CA -0.152 56.286 56.400 0.063 0.000 0.798 130 E CB 2.139 31.865 29.700 0.043 0.000 1.245 130 E HN 0.641 nan 8.360 nan 0.000 0.410 131 S N 1.918 117.757 115.700 0.231 0.000 2.601 131 S HA 0.659 5.080 4.470 -0.081 0.000 0.271 131 S C -0.215 174.449 174.600 0.105 0.000 1.305 131 S CA -0.507 57.789 58.200 0.160 0.000 1.022 131 S CB 0.718 64.007 63.200 0.149 0.000 0.940 131 S HN 0.429 nan 8.310 nan 0.000 0.525 132 L N 2.103 123.343 121.223 0.028 0.000 2.700 132 L HA 0.440 4.732 4.340 -0.081 0.000 0.255 132 L C -1.993 174.873 176.870 -0.008 0.000 0.933 132 L CA -0.069 54.783 54.840 0.020 0.000 0.920 132 L CB 1.388 43.471 42.059 0.040 0.000 1.472 132 L HN 0.950 nan 8.230 nan 0.000 0.426 133 Q N 3.716 123.509 119.800 -0.013 0.000 2.852 133 Q HA 0.685 4.976 4.340 -0.081 0.000 0.250 133 Q C -1.670 174.321 176.000 -0.015 0.000 0.988 133 Q CA -0.477 55.316 55.803 -0.016 0.000 0.905 133 Q CB 0.744 29.464 28.738 -0.031 0.000 1.896 133 Q HN 1.192 nan 8.270 nan 0.000 0.464 134 A N 1.386 124.205 122.820 -0.003 0.000 2.488 134 A HA 0.517 4.788 4.320 -0.081 0.000 0.249 134 A C -0.029 177.556 177.584 0.002 0.000 1.083 134 A CA -0.161 51.881 52.037 0.009 0.000 0.768 134 A CB 0.330 19.335 19.000 0.007 0.000 1.017 134 A HN 0.615 nan 8.150 nan 0.000 0.496 135 V N 3.626 123.544 119.914 0.007 0.000 2.313 135 V HA 0.195 4.266 4.120 -0.081 0.000 0.262 135 V C -0.839 175.322 176.094 0.112 0.000 1.011 135 V CA -0.058 62.222 62.300 -0.033 0.000 0.858 135 V CB -0.113 31.558 31.823 -0.255 0.000 1.104 135 V HN 0.764 nan 8.190 nan 0.000 0.456 136 F N 2.351 122.278 119.950 -0.039 0.000 2.441 136 F HA 0.509 4.985 4.527 -0.085 0.000 0.337 136 F C 0.444 176.253 175.800 0.015 0.000 1.182 136 F CA -1.322 56.667 58.000 -0.018 0.000 1.279 136 F CB 0.095 39.058 39.000 -0.062 0.000 1.614 136 F HN 0.408 nan 8.300 nan 0.000 0.574 137 D N 5.911 126.271 120.400 -0.067 0.000 2.382 137 D HA 0.098 4.690 4.640 -0.081 0.000 0.259 137 D C -1.684 174.484 176.300 -0.221 0.000 1.224 137 D CA -0.609 53.329 54.000 -0.103 0.000 0.894 137 D CB 0.472 41.231 40.800 -0.068 0.000 1.127 137 D HN 0.269 nan 8.370 nan 0.000 0.487 138 P HA 0.073 nan 4.420 nan 0.000 0.306 138 P C -0.223 176.967 177.300 -0.182 0.000 1.301 138 P CA -0.545 62.431 63.100 -0.207 0.000 0.744 138 P CB 0.433 32.078 31.700 -0.093 0.000 1.400 139 A N 0.042 122.770 122.820 -0.155 0.000 2.253 139 A HA 0.023 4.295 4.320 -0.081 0.000 0.225 139 A C 1.670 179.137 177.584 -0.194 0.000 1.521 139 A CA 0.534 52.474 52.037 -0.161 0.000 1.494 139 A CB -1.910 17.006 19.000 -0.139 0.000 0.804 139 A HN 0.458 nan 8.150 nan 0.000 0.614 140 S N -1.112 114.485 115.700 -0.171 0.000 2.462 140 S HA -0.134 4.288 4.470 -0.081 0.000 0.243 140 S C 0.835 175.194 174.600 -0.400 0.000 1.003 140 S CA 0.716 58.811 58.200 -0.175 0.000 0.970 140 S CB -1.385 61.789 63.200 -0.043 0.000 0.762 140 S HN 0.812 nan 8.310 nan 0.000 0.510 141 C N 1.920 120.980 119.300 -0.401 0.000 2.376 141 C HA 0.627 5.038 4.460 -0.081 0.000 0.335 141 C C -1.264 173.389 174.990 -0.562 0.000 1.229 141 C CA -1.995 56.686 59.018 -0.561 0.000 1.867 141 C CB 1.239 28.844 27.740 -0.225 0.000 2.319 141 C HN 0.202 nan 8.230 nan 0.000 0.515 142 P HA -0.024 nan 4.420 nan 0.000 0.236 142 P C -0.045 176.866 177.300 -0.649 0.000 1.177 142 P CA 1.128 63.822 63.100 -0.677 0.000 0.773 142 P CB 0.015 31.239 31.700 -0.792 0.000 0.878 143 H N 0.268 119.111 119.070 -0.377 0.000 2.541 143 H HA 0.448 4.955 4.556 -0.081 0.000 0.316 143 H C -0.148 174.952 175.328 -0.379 0.000 1.043 143 H CA -0.453 55.342 56.048 -0.422 0.000 1.232 143 H CB 1.544 30.880 29.762 -0.709 0.000 1.406 143 H HN 0.049 nan 8.280 nan 0.000 0.469 144 M N 4.436 123.951 119.600 -0.141 0.000 2.383 144 M HA 0.402 4.834 4.480 -0.081 0.000 0.325 144 M C -1.637 174.642 176.300 -0.036 0.000 1.092 144 M CA -1.040 54.206 55.300 -0.090 0.000 0.961 144 M CB 2.251 34.808 32.600 -0.071 0.000 1.672 144 M HN 0.527 nan 8.290 nan 0.000 0.438 145 L N 4.882 126.109 121.223 0.007 0.000 2.406 145 L HA 0.609 4.900 4.340 -0.081 0.000 0.272 145 L C -1.472 175.459 176.870 0.101 0.000 0.980 145 L CA -0.464 54.395 54.840 0.031 0.000 0.831 145 L CB 1.622 43.700 42.059 0.030 0.000 1.253 145 L HN 0.830 nan 8.230 nan 0.000 0.406 146 R N 4.262 124.845 120.500 0.138 0.000 2.494 146 R HA 0.898 5.190 4.340 -0.081 0.000 0.305 146 R C -1.536 174.914 176.300 0.250 0.000 0.959 146 R CA -0.347 55.851 56.100 0.163 0.000 0.864 146 R CB 1.959 32.324 30.300 0.108 0.000 1.159 146 R HN 0.741 nan 8.270 nan 0.000 0.446 147 A N 5.341 128.299 122.820 0.230 0.000 2.517 147 A HA 0.474 4.745 4.320 -0.081 0.000 0.297 147 A C -2.779 174.871 177.584 0.110 0.000 1.050 147 A CA -1.657 50.511 52.037 0.219 0.000 0.694 147 A CB 1.796 21.026 19.000 0.383 0.000 1.277 147 A HN 0.507 nan 8.150 nan 0.000 0.400 148 P HA 0.206 nan 4.420 nan 0.000 0.261 148 P C 1.145 178.458 177.300 0.021 0.000 1.203 148 P CA 0.836 63.946 63.100 0.017 0.000 0.767 148 P CB 0.971 32.659 31.700 -0.019 0.000 0.785 149 A N 5.646 128.486 122.820 0.033 0.000 1.940 149 A HA -0.333 3.939 4.320 -0.081 0.000 0.221 149 A C 2.090 179.682 177.584 0.014 0.000 1.190 149 A CA 1.812 53.869 52.037 0.033 0.000 0.647 149 A CB -0.901 18.105 19.000 0.009 0.000 0.821 149 A HN 0.513 nan 8.150 nan 0.000 0.457 150 R N -0.737 119.757 120.500 -0.010 0.000 2.159 150 R HA -0.231 4.060 4.340 -0.081 0.000 0.249 150 R C 2.164 178.450 176.300 -0.023 0.000 1.136 150 R CA 2.208 58.295 56.100 -0.023 0.000 0.951 150 R CB -1.328 28.953 30.300 -0.033 0.000 0.876 150 R HN 0.758 nan 8.270 nan 0.000 0.440 151 V N -0.272 119.617 119.914 -0.041 0.000 2.490 151 V HA -0.136 3.935 4.120 -0.081 0.000 0.250 151 V C 1.962 178.045 176.094 -0.018 0.000 1.061 151 V CA 1.628 63.878 62.300 -0.082 0.000 1.064 151 V CB -0.512 31.183 31.823 -0.213 0.000 0.670 151 V HN 0.264 nan 8.190 nan 0.000 0.461 152 L N 0.915 122.178 121.223 0.068 0.000 2.217 152 L HA 0.103 4.395 4.340 -0.081 0.000 0.211 152 L C 2.827 179.801 176.870 0.172 0.000 1.107 152 L CA 1.310 56.269 54.840 0.198 0.000 0.783 152 L CB -1.182 41.065 42.059 0.313 0.000 0.919 152 L HN 0.509 nan 8.230 nan 0.000 0.442 153 G N -0.178 108.670 108.800 0.080 0.000 2.433 153 G HA2 -0.241 3.671 3.960 -0.081 0.000 0.216 153 G HA3 -0.241 3.671 3.960 -0.081 0.000 0.216 153 G C 1.354 176.263 174.900 0.014 0.000 1.186 153 G CA 0.382 45.509 45.100 0.044 0.000 0.779 153 G HN 0.259 nan 8.290 nan 0.000 0.543 154 E N 1.158 121.352 120.200 -0.010 0.000 2.108 154 E HA -0.250 4.051 4.350 -0.081 0.000 0.203 154 E C 2.870 179.427 176.600 -0.071 0.000 1.022 154 E CA 1.387 57.761 56.400 -0.043 0.000 0.823 154 E CB -0.951 28.720 29.700 -0.048 0.000 0.744 154 E HN 0.393 nan 8.360 nan 0.000 0.456 155 A N 1.021 123.826 122.820 -0.025 0.000 2.024 155 A HA -0.138 4.134 4.320 -0.081 0.000 0.220 155 A C 2.443 179.884 177.584 -0.238 0.000 1.164 155 A CA 1.935 53.942 52.037 -0.050 0.000 0.643 155 A CB -0.500 18.576 19.000 0.127 0.000 0.806 155 A HN 0.234 nan 8.150 nan 0.000 0.451 156 V N -3.328 116.530 119.914 -0.092 0.000 3.590 156 V HA 0.163 4.234 4.120 -0.081 0.000 0.265 156 V C 1.949 177.924 176.094 -0.200 0.000 1.239 156 V CA 0.900 63.152 62.300 -0.079 0.000 1.117 156 V CB -0.475 31.501 31.823 0.256 0.000 0.818 156 V HN 0.389 nan 8.190 nan 0.000 0.451 157 L N 0.482 121.596 121.223 -0.181 0.000 2.012 157 L HA -0.016 4.275 4.340 -0.081 0.000 0.210 157 L C 0.261 177.023 176.870 -0.179 0.000 1.073 157 L CA 2.257 57.020 54.840 -0.129 0.000 0.748 157 L CB -1.073 40.932 42.059 -0.090 0.000 0.891 157 L HN 0.356 nan 8.230 nan 0.000 0.431 158 P HA -0.197 nan 4.420 nan 0.000 0.213 158 P C 0.517 177.746 177.300 -0.118 0.000 1.170 158 P CA 1.411 64.368 63.100 -0.238 0.000 0.898 158 P CB -0.218 31.294 31.700 -0.314 0.000 0.787 159 F N -0.899 119.066 119.950 0.025 0.000 2.894 159 F HA 0.464 4.942 4.527 -0.083 0.000 0.310 159 F C 0.196 175.980 175.800 -0.026 0.000 1.204 159 F CA -1.725 56.281 58.000 0.010 0.000 1.290 159 F CB -1.433 37.578 39.000 0.019 0.000 1.317 159 F HN -0.179 nan 8.300 nan 0.000 0.545 160 S N -1.127 114.689 115.700 0.194 0.000 2.484 160 S HA 0.322 4.744 4.470 -0.081 0.000 0.242 160 S C -1.627 173.020 174.600 0.078 0.000 1.158 160 S CA -0.917 57.371 58.200 0.147 0.000 1.162 160 S CB -0.242 63.008 63.200 0.083 0.000 0.850 160 S HN 0.150 nan 8.310 nan 0.000 0.477 161 P HA -0.120 nan 4.420 nan 0.000 0.220 161 P C 1.131 178.445 177.300 0.023 0.000 1.142 161 P CA 2.017 65.135 63.100 0.030 0.000 0.801 161 P CB -0.268 31.436 31.700 0.007 0.000 0.764 162 A N -4.182 118.655 122.820 0.028 0.000 3.383 162 A HA -0.192 4.079 4.320 -0.081 0.000 0.264 162 A C 0.224 177.811 177.584 0.006 0.000 1.154 162 A CA 0.905 52.957 52.037 0.025 0.000 1.179 162 A CB -2.219 16.797 19.000 0.026 0.000 1.133 162 A HN 0.331 nan 8.150 nan 0.000 0.933 163 L N -0.857 120.357 121.223 -0.015 0.000 2.427 163 L HA 0.772 5.063 4.340 -0.081 0.000 0.264 163 L C -0.148 176.654 176.870 -0.112 0.000 0.989 163 L CA 0.229 55.042 54.840 -0.045 0.000 0.865 163 L CB 1.168 43.208 42.059 -0.031 0.000 1.209 163 L HN 1.318 nan 8.230 nan 0.000 0.430 164 A N 3.619 126.345 122.820 -0.157 0.000 2.684 164 A HA 0.406 4.678 4.320 -0.081 0.000 0.289 164 A C 0.620 178.049 177.584 -0.257 0.000 1.139 164 A CA 0.018 51.859 52.037 -0.326 0.000 0.793 164 A CB 0.585 19.302 19.000 -0.472 0.000 1.334 164 A HN 0.809 nan 8.150 nan 0.000 0.408 165 E N 2.206 122.291 120.200 -0.193 0.000 2.028 165 E HA -0.047 4.255 4.350 -0.081 0.000 0.191 165 E C 0.166 176.666 176.600 -0.168 0.000 0.988 165 E CA 1.384 57.709 56.400 -0.125 0.000 0.799 165 E CB 0.068 29.729 29.700 -0.065 0.000 0.755 165 E HN 0.397 nan 8.360 nan 0.000 0.447 166 V N 1.499 121.307 119.914 -0.177 0.000 2.508 166 V HA 0.193 4.264 4.120 -0.081 0.000 0.281 166 V C -0.312 175.593 176.094 -0.315 0.000 1.041 166 V CA 0.336 62.552 62.300 -0.139 0.000 1.016 166 V CB 1.290 33.165 31.823 0.087 0.000 0.984 166 V HN 0.280 nan 8.190 nan 0.000 0.478 167 T N 6.164 120.478 114.554 -0.401 0.000 3.071 167 T HA 0.401 4.702 4.350 -0.081 0.000 0.311 167 T C -0.756 173.614 174.700 -0.550 0.000 1.042 167 T CA -0.354 61.424 62.100 -0.538 0.000 1.028 167 T CB 1.456 69.919 68.868 -0.676 0.000 1.068 167 T HN 0.463 nan 8.240 nan 0.000 0.451 168 L N 3.463 124.486 121.223 -0.333 0.000 2.321 168 L HA 0.642 4.934 4.340 -0.081 0.000 0.272 168 L C 0.727 177.510 176.870 -0.145 0.000 1.050 168 L CA -0.231 54.477 54.840 -0.220 0.000 0.893 168 L CB 0.126 42.126 42.059 -0.099 0.000 1.272 168 L HN 0.816 nan 8.230 nan 0.000 0.435 169 G N 5.810 114.534 108.800 -0.126 0.000 2.343 169 G HA2 0.368 4.280 3.960 -0.081 0.000 0.254 169 G HA3 0.368 4.280 3.960 -0.081 0.000 0.254 169 G C -0.680 174.205 174.900 -0.024 0.000 1.277 169 G CA -0.191 44.921 45.100 0.019 0.000 0.909 169 G HN 0.672 nan 8.290 nan 0.000 0.502 170 I N 1.818 122.377 120.570 -0.018 0.000 2.607 170 I HA 0.583 4.705 4.170 -0.081 0.000 0.290 170 I C 0.475 176.585 176.117 -0.012 0.000 1.129 170 I CA -1.224 60.063 61.300 -0.021 0.000 1.042 170 I CB 2.149 40.141 38.000 -0.013 0.000 1.242 170 I HN 0.498 nan 8.210 nan 0.000 0.421 171 G N 7.005 115.800 108.800 -0.008 0.000 3.678 171 G HA2 0.183 4.094 3.960 -0.081 0.000 0.287 171 G HA3 0.183 4.094 3.960 -0.081 0.000 0.287 171 G C 0.280 175.181 174.900 0.002 0.000 1.280 171 G CA -0.415 44.682 45.100 -0.005 0.000 1.118 171 G HN 0.697 nan 8.290 nan 0.000 0.563 172 R N -0.814 119.689 120.500 0.004 0.000 2.608 172 R HA 0.676 4.967 4.340 -0.081 0.000 0.255 172 R C 1.207 177.515 176.300 0.013 0.000 1.086 172 R CA 0.563 56.668 56.100 0.008 0.000 1.125 172 R CB 0.803 31.105 30.300 0.003 0.000 1.193 172 R HN 0.338 nan 8.270 nan 0.000 0.553 173 G N 0.605 109.413 108.800 0.013 0.000 4.492 173 G HA2 -0.180 3.732 3.960 -0.081 0.000 0.265 173 G HA3 -0.180 3.732 3.960 -0.081 0.000 0.265 173 G C -0.523 174.386 174.900 0.016 0.000 1.702 173 G CA 0.081 45.190 45.100 0.015 0.000 1.266 173 G HN 0.599 nan 8.290 nan 0.000 0.643 174 R N 0.699 121.211 120.500 0.020 0.000 3.154 174 R HA 0.329 4.620 4.340 -0.081 0.000 0.260 174 R C 0.329 176.644 176.300 0.024 0.000 1.515 174 R CA 0.148 56.260 56.100 0.020 0.000 0.997 174 R CB -0.329 29.981 30.300 0.018 0.000 1.437 174 R HN 0.875 nan 8.270 nan 0.000 0.398 175 R N -0.318 120.195 120.500 0.022 0.000 3.656 175 R HA -0.161 4.130 4.340 -0.081 0.000 0.297 175 R C -0.311 176.012 176.300 0.038 0.000 1.166 175 R CA 1.022 57.136 56.100 0.024 0.000 0.799 175 R CB -1.748 28.570 30.300 0.029 0.000 1.285 175 R HN 0.183 nan 8.270 nan 0.000 0.477 176 V N 2.232 122.168 119.914 0.037 0.000 2.407 176 V HA 0.435 4.507 4.120 -0.081 0.000 0.291 176 V C 0.258 176.378 176.094 0.044 0.000 1.018 176 V CA -1.089 61.247 62.300 0.060 0.000 0.842 176 V CB 1.250 33.111 31.823 0.064 0.000 0.996 176 V HN 0.284 nan 8.190 nan 0.000 0.426 177 I N 7.189 127.783 120.570 0.041 0.000 2.533 177 I HA 0.371 4.492 4.170 -0.081 0.000 0.284 177 I C -0.632 175.531 176.117 0.078 0.000 1.109 177 I CA 0.592 61.897 61.300 0.009 0.000 1.412 177 I CB 0.364 38.287 38.000 -0.129 0.000 1.396 177 I HN 0.387 nan 8.210 nan 0.000 0.543 178 L N 7.586 128.844 121.223 0.058 0.000 2.352 178 L HA 0.591 4.883 4.340 -0.081 0.000 0.269 178 L C 0.276 177.205 176.870 0.097 0.000 1.034 178 L CA -0.571 54.316 54.840 0.079 0.000 0.806 178 L CB 1.408 43.496 42.059 0.049 0.000 1.244 178 L HN 0.739 nan 8.230 nan 0.000 0.447 179 R N 1.196 121.785 120.500 0.148 0.000 2.721 179 R HA 0.246 4.537 4.340 -0.081 0.000 0.272 179 R C -0.522 175.898 176.300 0.199 0.000 1.721 179 R CA -0.159 56.049 56.100 0.179 0.000 1.325 179 R CB 1.865 32.370 30.300 0.342 0.000 1.271 179 R HN 0.625 nan 8.270 nan 0.000 0.556 180 S N 1.196 116.938 115.700 0.069 0.000 2.566 180 S HA 0.633 5.055 4.470 -0.081 0.000 0.277 180 S C -0.813 173.789 174.600 0.004 0.000 1.150 180 S CA -0.260 57.973 58.200 0.055 0.000 1.032 180 S CB 0.702 63.907 63.200 0.009 0.000 1.157 180 S HN 0.482 nan 8.310 nan 0.000 0.507 181 Y N -1.064 119.158 120.300 -0.129 0.000 2.779 181 Y HA 0.601 5.104 4.550 -0.079 0.000 0.340 181 Y C -1.113 174.801 175.900 0.023 0.000 1.252 181 Y CA -0.851 57.160 58.100 -0.148 0.000 1.072 181 Y CB 0.645 38.929 38.460 -0.292 0.000 1.343 181 Y HN 0.818 nan 8.280 nan 0.000 0.450 182 H N 1.097 119.845 119.070 -0.538 0.000 2.969 182 H HA 0.461 4.968 4.556 -0.081 0.000 0.304 182 H C -2.101 173.040 175.328 -0.311 0.000 1.400 182 H CA -0.431 55.279 56.048 -0.563 0.000 1.182 182 H CB 2.449 32.038 29.762 -0.289 0.000 1.865 182 H HN 0.856 nan 8.280 nan 0.000 0.512 183 E N 1.057 120.554 120.200 -1.171 0.000 2.378 183 E HA 0.107 4.408 4.350 -0.081 0.000 0.283 183 E C -0.538 175.462 176.600 -0.999 0.000 0.979 183 E CA -0.266 55.685 56.400 -0.749 0.000 0.795 183 E CB 1.620 31.115 29.700 -0.341 0.000 1.221 183 E HN 0.706 nan 8.360 nan 0.000 0.428 184 E N 3.019 122.968 120.200 -0.418 0.000 2.364 184 E HA 0.111 4.413 4.350 -0.081 0.000 0.196 184 E C -0.116 176.440 176.600 -0.073 0.000 0.990 184 E CA 0.023 56.354 56.400 -0.115 0.000 0.886 184 E CB 0.201 29.949 29.700 0.081 0.000 0.866 184 E HN 0.448 nan 8.360 nan 0.000 0.493 185 E N 0.604 120.749 120.200 -0.091 0.000 2.493 185 E HA 0.159 4.460 4.350 -0.081 0.000 0.255 185 E C -0.930 175.643 176.600 -0.045 0.000 0.999 185 E CA 0.525 56.893 56.400 -0.053 0.000 0.934 185 E CB 0.546 30.215 29.700 -0.051 0.000 0.940 185 E HN 0.386 nan 8.360 nan 0.000 0.473 186 A N 5.374 128.179 122.820 -0.025 0.000 3.455 186 A HA 0.177 4.449 4.320 -0.081 0.000 0.225 186 A C -0.801 176.777 177.584 -0.009 0.000 1.052 186 A CA -0.649 51.378 52.037 -0.017 0.000 1.005 186 A CB 0.425 19.419 19.000 -0.009 0.000 1.318 186 A HN 0.621 nan 8.150 nan 0.000 0.639 187 D N -0.650 119.744 120.400 -0.010 0.000 2.589 187 D HA 0.257 4.848 4.640 -0.081 0.000 0.268 187 D C 1.685 177.982 176.300 -0.005 0.000 1.182 187 D CA 0.368 54.364 54.000 -0.006 0.000 1.087 187 D CB 1.565 42.362 40.800 -0.006 0.000 1.186 187 D HN 0.197 nan 8.370 nan 0.000 0.620 188 S N -0.763 114.935 115.700 -0.003 0.000 2.457 188 S HA -0.301 4.121 4.470 -0.081 0.000 0.269 188 S C 1.543 176.142 174.600 -0.002 0.000 1.139 188 S CA 3.484 61.683 58.200 -0.002 0.000 1.176 188 S CB -0.385 62.814 63.200 -0.002 0.000 1.088 188 S HN 0.639 nan 8.310 nan 0.000 0.443 189 T N -2.459 112.093 114.554 -0.003 0.000 3.041 189 T HA 0.664 4.965 4.350 -0.081 0.000 0.276 189 T C 0.248 174.945 174.700 -0.005 0.000 0.948 189 T CA 0.542 62.640 62.100 -0.003 0.000 0.885 189 T CB 0.037 68.904 68.868 -0.002 0.000 1.175 189 T HN 0.575 nan 8.240 nan 0.000 0.529 190 A N 2.020 124.835 122.820 -0.008 0.000 2.520 190 A HA 0.575 4.846 4.320 -0.081 0.000 0.235 190 A C 0.226 177.800 177.584 -0.017 0.000 1.065 190 A CA 0.136 52.165 52.037 -0.014 0.000 0.764 190 A CB 0.237 19.226 19.000 -0.017 0.000 1.002 190 A HN 0.394 nan 8.150 nan 0.000 0.502 191 K N -0.618 119.768 120.400 -0.023 0.000 2.509 191 K HA 0.798 5.069 4.320 -0.081 0.000 0.266 191 K C -1.310 175.264 176.600 -0.043 0.000 0.987 191 K CA -0.097 56.177 56.287 -0.022 0.000 0.868 191 K CB 2.525 35.021 32.500 -0.007 0.000 1.421 191 K HN 1.537 nan 8.250 nan 0.000 0.444 192 A N 1.769 124.564 122.820 -0.041 0.000 2.540 192 A HA 0.303 4.575 4.320 -0.081 0.000 0.315 192 A C -1.536 176.023 177.584 -0.043 0.000 1.037 192 A CA -0.665 51.331 52.037 -0.069 0.000 0.940 192 A CB 0.783 19.667 19.000 -0.193 0.000 1.262 192 A HN 0.625 nan 8.150 nan 0.000 0.377 193 M N 4.094 123.702 119.600 0.014 0.000 2.149 193 M HA 0.613 5.044 4.480 -0.081 0.000 0.342 193 M C -0.782 175.557 176.300 0.065 0.000 1.068 193 M CA -0.752 54.577 55.300 0.048 0.000 0.991 193 M CB 1.100 33.752 32.600 0.086 0.000 1.596 193 M HN 0.919 nan 8.290 nan 0.000 0.439 194 V N 2.588 122.510 119.914 0.013 0.000 2.407 194 V HA 0.669 4.740 4.120 -0.081 0.000 0.278 194 V C -0.226 175.948 176.094 0.132 0.000 1.037 194 V CA -0.421 61.866 62.300 -0.022 0.000 0.900 194 V CB 0.738 32.528 31.823 -0.054 0.000 0.983 194 V HN 0.867 nan 8.190 nan 0.000 0.459 195 T N 3.417 118.134 114.554 0.272 0.000 2.807 195 T HA 0.618 4.920 4.350 -0.081 0.000 0.279 195 T C -0.616 174.308 174.700 0.372 0.000 0.993 195 T CA -0.419 61.882 62.100 0.334 0.000 0.970 195 T CB 1.966 71.121 68.868 0.479 0.000 0.950 195 T HN 0.915 nan 8.240 nan 0.000 0.441 196 E N 2.342 122.719 120.200 0.295 0.000 2.218 196 E HA 0.506 4.807 4.350 -0.081 0.000 0.263 196 E C -1.273 175.468 176.600 0.236 0.000 0.879 196 E CA -0.867 55.691 56.400 0.264 0.000 0.762 196 E CB 1.220 31.002 29.700 0.135 0.000 1.166 196 E HN 0.469 nan 8.360 nan 0.000 0.415 197 M N 5.725 125.498 119.600 0.289 0.000 2.205 197 M HA 0.381 4.812 4.480 -0.081 0.000 0.344 197 M C -1.303 175.077 176.300 0.135 0.000 1.085 197 M CA -0.765 54.598 55.300 0.106 0.000 1.001 197 M CB 0.589 33.132 32.600 -0.094 0.000 1.626 197 M HN 0.633 nan 8.290 nan 0.000 0.442 198 C N 5.604 124.962 119.300 0.096 0.000 2.712 198 C HA 0.921 5.332 4.460 -0.081 0.000 0.308 198 C C -1.799 173.261 174.990 0.116 0.000 1.201 198 C CA -0.912 58.173 59.018 0.111 0.000 1.554 198 C CB 1.271 29.065 27.740 0.090 0.000 2.117 198 C HN 0.869 nan 8.230 nan 0.000 0.480 199 L N 3.248 124.572 121.223 0.168 0.000 2.381 199 L HA 0.797 5.089 4.340 -0.081 0.000 0.268 199 L C 1.016 178.036 176.870 0.251 0.000 0.997 199 L CA 0.469 55.443 54.840 0.223 0.000 0.818 199 L CB 1.595 43.887 42.059 0.388 0.000 1.310 199 L HN 1.240 nan 8.230 nan 0.000 0.416 200 G N 1.478 110.386 108.800 0.181 0.000 2.760 200 G HA2 0.070 3.981 3.960 -0.081 0.000 0.236 200 G HA3 0.070 3.981 3.960 -0.081 0.000 0.236 200 G C 0.705 175.763 174.900 0.263 0.000 1.243 200 G CA 0.383 45.577 45.100 0.156 0.000 0.850 200 G HN 0.844 nan 8.290 nan 0.000 0.595 201 E N 0.534 120.843 120.200 0.181 0.000 2.001 201 E HA -0.133 4.168 4.350 -0.081 0.000 0.193 201 E C 1.502 178.255 176.600 0.255 0.000 0.994 201 E CA 1.196 57.705 56.400 0.181 0.000 0.815 201 E CB -0.070 29.692 29.700 0.103 0.000 0.770 201 E HN 0.466 nan 8.360 nan 0.000 0.453 202 E N 0.673 120.972 120.200 0.166 0.000 2.416 202 E HA -0.037 4.265 4.350 -0.081 0.000 0.189 202 E C 0.432 177.092 176.600 0.101 0.000 1.091 202 E CA 0.010 56.495 56.400 0.142 0.000 0.889 202 E CB -0.022 29.727 29.700 0.083 0.000 1.015 202 E HN 0.179 nan 8.360 nan 0.000 0.479 203 D N -0.671 119.783 120.400 0.090 0.000 2.363 203 D HA -0.052 4.539 4.640 -0.081 0.000 0.226 203 D C -0.711 175.366 176.300 -0.371 0.000 1.020 203 D CA 0.310 54.216 54.000 -0.156 0.000 0.892 203 D CB 0.118 40.762 40.800 -0.259 0.000 0.900 203 D HN 0.109 nan 8.370 nan 0.000 0.531 204 F N 0.455 120.430 119.950 0.041 0.000 2.507 204 F HA 0.238 4.715 4.527 -0.083 0.000 0.325 204 F C 1.628 177.451 175.800 0.038 0.000 1.116 204 F CA -0.985 57.043 58.000 0.047 0.000 0.930 204 F CB 1.554 40.589 39.000 0.059 0.000 1.146 204 F HN -0.325 nan 8.300 nan 0.000 0.447 205 Q N 1.378 121.289 119.800 0.186 0.000 2.103 205 Q HA -0.262 4.029 4.340 -0.081 0.000 0.213 205 Q C 0.236 176.313 176.000 0.129 0.000 1.008 205 Q CA 1.567 57.446 55.803 0.126 0.000 0.879 205 Q CB -0.212 28.588 28.738 0.103 0.000 0.946 205 Q HN 0.717 nan 8.270 nan 0.000 0.413 206 Q N -0.399 119.494 119.800 0.155 0.000 2.263 206 Q HA 0.569 4.861 4.340 -0.081 0.000 0.266 206 Q C -2.117 173.923 176.000 0.068 0.000 1.002 206 Q CA -0.293 55.566 55.803 0.093 0.000 0.790 206 Q CB 1.740 30.514 28.738 0.060 0.000 1.272 206 Q HN 0.223 nan 8.270 nan 0.000 0.435 207 L N 3.111 124.351 121.223 0.028 0.000 2.404 207 L HA 0.548 4.839 4.340 -0.081 0.000 0.272 207 L C -1.526 175.331 176.870 -0.022 0.000 0.980 207 L CA -0.396 54.421 54.840 -0.039 0.000 0.836 207 L CB 1.756 43.765 42.059 -0.083 0.000 1.238 207 L HN 0.565 nan 8.230 nan 0.000 0.408 208 Q N 4.204 123.987 119.800 -0.030 0.000 2.274 208 Q HA 0.686 4.977 4.340 -0.081 0.000 0.256 208 Q C -0.819 175.180 176.000 -0.002 0.000 0.927 208 Q CA -0.075 55.709 55.803 -0.031 0.000 0.939 208 Q CB 1.729 30.426 28.738 -0.068 0.000 1.201 208 Q HN 0.752 nan 8.270 nan 0.000 0.426 209 A N 4.959 127.781 122.820 0.003 0.000 2.309 209 A HA 0.513 4.784 4.320 -0.081 0.000 0.290 209 A C -0.688 176.931 177.584 0.057 0.000 1.206 209 A CA -0.445 51.608 52.037 0.026 0.000 0.850 209 A CB 0.476 19.484 19.000 0.014 0.000 1.118 209 A HN 0.681 nan 8.150 nan 0.000 0.523 210 Q N 1.937 121.804 119.800 0.111 0.000 3.090 210 Q HA 0.151 4.442 4.340 -0.081 0.000 0.241 210 Q C -0.658 175.392 176.000 0.084 0.000 0.958 210 Q CA -0.367 55.517 55.803 0.135 0.000 0.715 210 Q CB 1.231 30.161 28.738 0.320 0.000 1.298 210 Q HN 1.006 nan 8.270 nan 0.000 0.468 211 E N 0.492 120.722 120.200 0.051 0.000 3.379 211 E HA -0.022 4.280 4.350 -0.081 0.000 0.257 211 E C 0.937 177.555 176.600 0.030 0.000 0.882 211 E CA 1.828 58.247 56.400 0.033 0.000 0.962 211 E CB -0.042 29.674 29.700 0.027 0.000 0.900 211 E HN 0.786 nan 8.360 nan 0.000 0.560 212 G N 2.505 111.316 108.800 0.017 0.000 2.147 212 G HA2 -0.242 3.670 3.960 -0.081 0.000 0.244 212 G HA3 -0.242 3.670 3.960 -0.081 0.000 0.244 212 G C 0.038 174.941 174.900 0.005 0.000 1.005 212 G CA 0.098 45.204 45.100 0.009 0.000 0.713 212 G HN 1.266 nan 8.290 nan 0.000 0.515 213 V N -2.303 117.608 119.914 -0.005 0.000 2.398 213 V HA 0.952 5.023 4.120 -0.081 0.000 0.286 213 V C 0.391 176.466 176.094 -0.032 0.000 1.026 213 V CA -0.197 62.089 62.300 -0.024 0.000 0.868 213 V CB 1.386 33.173 31.823 -0.060 0.000 0.982 213 V HN 1.661 nan 8.190 nan 0.000 0.443 214 A N 5.931 128.739 122.820 -0.020 0.000 2.269 214 A HA 1.000 5.272 4.320 -0.081 0.000 0.327 214 A C -0.211 177.367 177.584 -0.010 0.000 1.112 214 A CA -0.676 51.347 52.037 -0.022 0.000 0.865 214 A CB 1.077 20.066 19.000 -0.019 0.000 1.227 214 A HN 1.878 nan 8.150 nan 0.000 0.498 215 I N -2.136 118.435 120.570 0.002 0.000 2.599 215 I HA 0.373 4.494 4.170 -0.081 0.000 0.285 215 I C -0.742 175.459 176.117 0.141 0.000 1.168 215 I CA -0.392 60.952 61.300 0.075 0.000 1.060 215 I CB 1.728 39.766 38.000 0.062 0.000 1.249 215 I HN 0.264 nan 8.210 nan 0.000 0.442 216 T N 6.968 121.563 114.554 0.069 0.000 2.739 216 T HA 0.545 4.846 4.350 -0.081 0.000 0.298 216 T C -0.396 174.350 174.700 0.075 0.000 0.929 216 T CA -0.055 62.027 62.100 -0.030 0.000 1.014 216 T CB -0.311 68.527 68.868 -0.050 0.000 0.914 216 T HN 0.470 nan 8.240 nan 0.000 0.509 217 F N 0.181 120.122 119.950 -0.015 0.000 2.492 217 F HA 0.613 5.089 4.527 -0.084 0.000 0.327 217 F C 0.491 176.285 175.800 -0.008 0.000 1.079 217 F CA -1.938 56.075 58.000 0.022 0.000 0.967 217 F CB 0.179 39.240 39.000 0.101 0.000 1.169 217 F HN 0.372 nan 8.300 nan 0.000 0.472 218 C N 5.190 124.563 119.300 0.122 0.000 2.616 218 C HA 0.037 4.448 4.460 -0.081 0.000 0.402 218 C C 1.738 176.782 174.990 0.090 0.000 1.436 218 C CA -0.277 58.771 59.018 0.049 0.000 1.521 218 C CB -1.502 26.286 27.740 0.079 0.000 2.413 218 C HN 0.964 nan 8.230 nan 0.000 0.617 219 L N 5.937 127.144 121.223 -0.027 0.000 2.551 219 L HA 0.022 4.313 4.340 -0.081 0.000 0.228 219 L C 2.181 179.131 176.870 0.134 0.000 1.153 219 L CA 1.516 56.389 54.840 0.056 0.000 0.851 219 L CB -0.500 41.515 42.059 -0.073 0.000 0.959 219 L HN 0.756 nan 8.230 nan 0.000 0.451 220 K N -0.359 120.090 120.400 0.082 0.000 1.967 220 K HA -0.164 4.107 4.320 -0.081 0.000 0.212 220 K C 1.888 178.558 176.600 0.117 0.000 1.044 220 K CA 1.729 58.063 56.287 0.078 0.000 0.942 220 K CB -0.256 32.271 32.500 0.045 0.000 0.726 220 K HN 0.121 nan 8.250 nan 0.000 0.440 221 E N 0.595 120.876 120.200 0.135 0.000 2.108 221 E HA -0.238 4.063 4.350 -0.081 0.000 0.203 221 E C 1.679 178.414 176.600 0.226 0.000 1.022 221 E CA 1.534 58.039 56.400 0.175 0.000 0.823 221 E CB -0.346 29.453 29.700 0.166 0.000 0.744 221 E HN 0.226 nan 8.360 nan 0.000 0.456 222 F N 1.293 121.264 119.950 0.035 0.000 2.000 222 F HA -0.245 4.234 4.527 -0.079 0.000 0.296 222 F C 2.229 177.996 175.800 -0.056 0.000 1.159 222 F CA 1.997 59.932 58.000 -0.108 0.000 1.183 222 F CB -0.513 38.473 39.000 -0.022 0.000 0.959 222 F HN -0.176 nan 8.300 nan 0.000 0.490 223 R N -0.003 120.455 120.500 -0.069 0.000 2.234 223 R HA -0.295 3.996 4.340 -0.081 0.000 0.262 223 R C 2.419 178.645 176.300 -0.123 0.000 1.150 223 R CA 1.668 57.699 56.100 -0.115 0.000 0.981 223 R CB -1.523 28.803 30.300 0.045 0.000 0.899 223 R HN 0.621 nan 8.270 nan 0.000 0.458 224 G N 0.707 109.489 108.800 -0.029 0.000 2.529 224 G HA2 -0.309 3.602 3.960 -0.081 0.000 0.219 224 G HA3 -0.309 3.602 3.960 -0.081 0.000 0.219 224 G C 1.333 176.180 174.900 -0.088 0.000 1.177 224 G CA 0.992 46.108 45.100 0.027 0.000 0.773 224 G HN 0.335 nan 8.290 nan 0.000 0.573 225 L N -0.621 120.393 121.223 -0.349 0.000 2.179 225 L HA 0.220 4.511 4.340 -0.081 0.000 0.208 225 L C 2.557 179.221 176.870 -0.343 0.000 1.096 225 L CA 0.529 55.008 54.840 -0.601 0.000 0.779 225 L CB -0.116 41.245 42.059 -1.162 0.000 0.922 225 L HN 0.194 nan 8.230 nan 0.000 0.443 226 L N -0.391 120.550 121.223 -0.470 0.000 2.017 226 L HA -0.215 4.077 4.340 -0.081 0.000 0.208 226 L C 2.881 179.673 176.870 -0.130 0.000 1.073 226 L CA 2.128 56.739 54.840 -0.380 0.000 0.745 226 L CB -0.774 40.947 42.059 -0.564 0.000 0.894 226 L HN 0.565 nan 8.230 nan 0.000 0.432 227 S N -1.220 114.441 115.700 -0.064 0.000 2.407 227 S HA -0.294 4.127 4.470 -0.081 0.000 0.235 227 S C 1.533 176.191 174.600 0.097 0.000 1.036 227 S CA 0.944 59.164 58.200 0.033 0.000 1.013 227 S CB -1.173 62.084 63.200 0.094 0.000 0.820 227 S HN 0.322 nan 8.310 nan 0.000 0.476 228 F N 2.642 122.575 119.950 -0.029 0.000 2.859 228 F HA 0.560 5.048 4.527 -0.065 0.000 0.315 228 F C 1.177 176.969 175.800 -0.014 0.000 1.207 228 F CA -0.735 57.278 58.000 0.022 0.000 1.370 228 F CB -0.619 38.445 39.000 0.107 0.000 1.314 228 F HN 0.302 nan 8.300 nan 0.000 0.555 229 A N 1.406 124.188 122.820 -0.064 0.000 2.988 229 A HA 0.219 4.491 4.320 -0.081 0.000 0.288 229 A C 0.419 177.920 177.584 -0.139 0.000 1.385 229 A CA -0.298 51.689 52.037 -0.083 0.000 1.001 229 A CB -0.516 18.449 19.000 -0.058 0.000 1.071 229 A HN 0.495 nan 8.150 nan 0.000 0.608 230 E N -0.532 119.511 120.200 -0.262 0.000 2.195 230 E HA 0.508 4.810 4.350 -0.081 0.000 0.271 230 E C 0.084 176.561 176.600 -0.206 0.000 0.923 230 E CA -0.444 55.805 56.400 -0.251 0.000 0.790 230 E CB 0.986 30.487 29.700 -0.331 0.000 1.155 230 E HN 0.283 nan 8.360 nan 0.000 0.402 231 S N 1.708 117.333 115.700 -0.126 0.000 3.171 231 S HA -0.266 4.156 4.470 -0.081 0.000 0.279 231 S C 0.302 174.876 174.600 -0.044 0.000 1.294 231 S CA 0.708 58.865 58.200 -0.071 0.000 1.077 231 S CB -1.607 61.560 63.200 -0.055 0.000 1.298 231 S HN 1.289 nan 8.310 nan 0.000 0.666 232 A N -0.262 122.527 122.820 -0.051 0.000 2.687 232 A HA -0.228 4.043 4.320 -0.081 0.000 0.299 232 A C 0.307 177.883 177.584 -0.012 0.000 1.497 232 A CA 1.076 53.095 52.037 -0.030 0.000 0.751 232 A CB -2.231 16.756 19.000 -0.022 0.000 1.048 232 A HN 1.454 nan 8.150 nan 0.000 0.464 233 N N -0.503 118.189 118.700 -0.014 0.000 2.353 233 N HA 0.308 4.999 4.740 -0.081 0.000 0.248 233 N C -0.323 175.202 175.510 0.026 0.000 1.240 233 N CA -0.205 52.854 53.050 0.015 0.000 0.862 233 N CB 0.246 38.751 38.487 0.030 0.000 1.086 233 N HN 0.272 nan 8.380 nan 0.000 0.453 234 L N 1.630 122.876 121.223 0.038 0.000 2.265 234 L HA 0.294 4.585 4.340 -0.081 0.000 0.288 234 L C 0.568 177.479 176.870 0.068 0.000 1.058 234 L CA -0.165 54.706 54.840 0.052 0.000 0.809 234 L CB -0.159 41.930 42.059 0.050 0.000 1.179 234 L HN 0.680 nan 8.230 nan 0.000 0.429 235 N N 3.736 122.492 118.700 0.094 0.000 2.508 235 N HA 0.564 5.255 4.740 -0.081 0.000 0.285 235 N C -1.385 174.218 175.510 0.154 0.000 1.144 235 N CA -0.488 52.637 53.050 0.126 0.000 0.978 235 N CB 1.288 39.871 38.487 0.160 0.000 1.180 235 N HN 0.382 nan 8.380 nan 0.000 0.484 236 L N 1.491 122.811 121.223 0.161 0.000 2.491 236 L HA 0.267 4.559 4.340 -0.081 0.000 0.267 236 L C -0.602 176.333 176.870 0.108 0.000 0.971 236 L CA -0.485 54.429 54.840 0.124 0.000 0.857 236 L CB 1.924 44.029 42.059 0.076 0.000 1.226 236 L HN 0.310 nan 8.230 nan 0.000 0.408 237 S N 4.542 120.297 115.700 0.092 0.000 2.488 237 S HA 0.588 5.010 4.470 -0.081 0.000 0.310 237 S C -0.087 174.487 174.600 -0.045 0.000 1.093 237 S CA -0.391 57.797 58.200 -0.021 0.000 1.129 237 S CB 0.003 63.265 63.200 0.105 0.000 0.989 237 S HN 0.378 nan 8.310 nan 0.000 0.479 238 I N 5.474 125.943 120.570 -0.169 0.000 2.312 238 I HA 0.440 4.562 4.170 -0.081 0.000 0.290 238 I C 0.026 176.060 176.117 -0.140 0.000 1.008 238 I CA -0.659 60.553 61.300 -0.148 0.000 1.226 238 I CB 0.516 38.425 38.000 -0.151 0.000 1.371 238 I HN 0.607 nan 8.210 nan 0.000 0.468 239 H N 4.745 123.733 119.070 -0.136 0.000 2.771 239 H HA 0.458 4.966 4.556 -0.081 0.000 0.361 239 H C -1.928 173.498 175.328 0.164 0.000 1.108 239 H CA -0.872 55.134 56.048 -0.071 0.000 1.201 239 H CB 2.093 31.764 29.762 -0.152 0.000 1.681 239 H HN 0.358 nan 8.280 nan 0.000 0.534 240 F N 2.910 122.904 119.950 0.073 0.000 2.380 240 F HA 0.176 4.654 4.527 -0.083 0.000 0.321 240 F C 0.543 176.419 175.800 0.125 0.000 1.103 240 F CA -0.776 57.289 58.000 0.109 0.000 1.067 240 F CB 1.138 40.156 39.000 0.030 0.000 1.265 240 F HN 0.789 nan 8.300 nan 0.000 0.517 241 D N 2.271 123.022 120.400 0.586 0.000 2.352 241 D HA 0.371 4.962 4.640 -0.081 0.000 0.238 241 D C 0.296 176.592 176.300 -0.007 0.000 1.286 241 D CA 0.595 54.709 54.000 0.189 0.000 0.923 241 D CB 0.108 41.015 40.800 0.178 0.000 1.146 241 D HN 0.985 nan 8.370 nan 0.000 0.471 242 A N 0.178 122.994 122.820 -0.007 0.000 6.226 242 A HA -0.139 4.133 4.320 -0.081 0.000 0.254 242 A C -1.895 175.675 177.584 -0.024 0.000 2.160 242 A CA 0.797 52.811 52.037 -0.039 0.000 0.705 242 A CB -2.578 16.366 19.000 -0.095 0.000 1.036 242 A HN 0.665 nan 8.150 nan 0.000 0.366 243 P HA 0.170 nan 4.420 nan 0.000 0.201 243 P C 1.815 179.109 177.300 -0.010 0.000 1.189 243 P CA 1.843 64.939 63.100 -0.007 0.000 0.889 243 P CB -0.711 30.985 31.700 -0.007 0.000 0.725 244 G N 1.737 110.521 108.800 -0.026 0.000 2.830 244 G HA2 -0.279 3.632 3.960 -0.081 0.000 0.230 244 G HA3 -0.279 3.632 3.960 -0.081 0.000 0.230 244 G C 0.736 175.629 174.900 -0.011 0.000 1.172 244 G CA 0.938 46.026 45.100 -0.021 0.000 0.764 244 G HN 0.277 nan 8.290 nan 0.000 0.640 245 R N 2.028 122.507 120.500 -0.035 0.000 2.446 245 R HA 0.149 4.440 4.340 -0.081 0.000 0.325 245 R C -2.097 174.236 176.300 0.054 0.000 0.997 245 R CA -1.245 54.860 56.100 0.007 0.000 1.010 245 R CB -0.306 29.974 30.300 -0.033 0.000 0.946 245 R HN 0.354 nan 8.270 nan 0.000 0.422 246 P HA 0.131 nan 4.420 nan 0.000 0.277 246 P C -0.591 176.708 177.300 -0.002 0.000 1.276 246 P CA -0.452 62.670 63.100 0.037 0.000 0.788 246 P CB 0.678 32.396 31.700 0.031 0.000 1.114 247 A N 0.194 122.961 122.820 -0.088 0.000 2.303 247 A HA 0.634 4.906 4.320 -0.081 0.000 0.317 247 A C -0.097 177.245 177.584 -0.405 0.000 1.149 247 A CA -0.791 51.042 52.037 -0.340 0.000 0.822 247 A CB -0.054 18.512 19.000 -0.723 0.000 1.131 247 A HN 0.410 nan 8.150 nan 0.000 0.493 248 I N 1.400 121.677 120.570 -0.489 0.000 2.355 248 I HA 0.289 4.410 4.170 -0.081 0.000 0.288 248 I C -1.366 174.469 176.117 -0.470 0.000 0.999 248 I CA 0.013 61.093 61.300 -0.366 0.000 1.163 248 I CB 1.109 38.961 38.000 -0.246 0.000 1.316 248 I HN 0.492 nan 8.210 nan 0.000 0.454 249 F N 4.516 124.469 119.950 0.004 0.000 2.309 249 F HA 0.302 4.781 4.527 -0.080 0.000 0.366 249 F C 1.050 176.867 175.800 0.028 0.000 1.104 249 F CA -0.753 57.280 58.000 0.054 0.000 1.179 249 F CB 0.722 39.803 39.000 0.135 0.000 1.437 249 F HN 0.373 nan 8.300 nan 0.000 0.528 250 T N 0.485 115.113 114.554 0.123 0.000 2.922 250 T HA 0.740 5.042 4.350 -0.081 0.000 0.285 250 T C -0.441 174.304 174.700 0.074 0.000 1.005 250 T CA -0.661 61.513 62.100 0.123 0.000 1.061 250 T CB 2.051 71.000 68.868 0.135 0.000 1.007 250 T HN 0.443 nan 8.240 nan 0.000 0.502 251 I N 1.376 121.959 120.570 0.021 0.000 2.500 251 I HA 0.350 4.471 4.170 -0.081 0.000 0.286 251 I C -0.554 175.550 176.117 -0.021 0.000 1.063 251 I CA -0.914 60.379 61.300 -0.012 0.000 1.062 251 I CB 1.808 39.774 38.000 -0.056 0.000 1.223 251 I HN 0.647 nan 8.210 nan 0.000 0.435 252 K N 4.745 125.153 120.400 0.012 0.000 2.174 252 K HA 0.505 4.777 4.320 -0.081 0.000 0.275 252 K C -0.933 175.673 176.600 0.011 0.000 1.015 252 K CA -0.343 55.949 56.287 0.009 0.000 0.933 252 K CB 1.194 33.707 32.500 0.023 0.000 1.025 252 K HN 0.413 nan 8.250 nan 0.000 0.463 253 D N -0.976 119.424 120.400 -0.000 0.000 3.103 253 D HA 0.155 4.746 4.640 -0.081 0.000 0.337 253 D C 0.279 176.567 176.300 -0.020 0.000 1.356 253 D CA -0.465 53.544 54.000 0.016 0.000 0.951 253 D CB 1.063 41.901 40.800 0.064 0.000 1.438 253 D HN 0.203 nan 8.370 nan 0.000 0.562 254 S N -1.328 114.351 115.700 -0.035 0.000 2.439 254 S HA 0.154 4.576 4.470 -0.081 0.000 0.224 254 S C 1.162 175.636 174.600 -0.210 0.000 1.029 254 S CA 1.030 59.162 58.200 -0.113 0.000 0.946 254 S CB 0.043 63.167 63.200 -0.126 0.000 0.797 254 S HN 0.339 nan 8.310 nan 0.000 0.504 255 L N -0.663 120.409 121.223 -0.251 0.000 3.122 255 L HA 0.497 4.788 4.340 -0.081 0.000 0.296 255 L C -0.388 176.447 176.870 -0.058 0.000 1.040 255 L CA -0.127 54.534 54.840 -0.298 0.000 1.164 255 L CB -0.286 41.237 42.059 -0.893 0.000 1.990 255 L HN 0.126 nan 8.230 nan 0.000 0.579 256 L N 1.660 122.916 121.223 0.055 0.000 2.410 256 L HA 0.329 4.620 4.340 -0.081 0.000 0.273 256 L C -0.480 176.304 176.870 -0.143 0.000 1.144 256 L CA 0.553 55.378 54.840 -0.024 0.000 0.863 256 L CB 0.228 42.361 42.059 0.123 0.000 1.140 256 L HN 0.074 nan 8.230 nan 0.000 0.463 257 D N 3.243 123.485 120.400 -0.263 0.000 2.492 257 D HA 0.627 5.219 4.640 -0.081 0.000 0.248 257 D C -0.323 175.762 176.300 -0.357 0.000 1.101 257 D CA -0.171 53.699 54.000 -0.217 0.000 0.840 257 D CB 1.466 42.182 40.800 -0.139 0.000 1.209 257 D HN 0.642 nan 8.370 nan 0.000 0.524 258 G N 2.153 110.741 108.800 -0.354 0.000 2.448 258 G HA2 0.513 4.424 3.960 -0.081 0.000 0.324 258 G HA3 0.513 4.424 3.960 -0.081 0.000 0.324 258 G C -1.322 173.536 174.900 -0.070 0.000 1.203 258 G CA -0.450 44.326 45.100 -0.541 0.000 0.954 258 G HN 0.540 nan 8.290 nan 0.000 0.480 259 H N 1.043 120.083 119.070 -0.050 0.000 3.179 259 H HA 0.319 4.824 4.556 -0.085 0.000 0.331 259 H C -1.814 173.756 175.328 0.403 0.000 1.013 259 H CA -0.464 55.688 56.048 0.173 0.000 1.430 259 H CB 1.567 31.443 29.762 0.190 0.000 1.895 259 H HN 0.287 nan 8.280 nan 0.000 0.468 260 F N 4.350 124.253 119.950 -0.079 0.000 2.499 260 F HA 0.279 4.754 4.527 -0.087 0.000 0.333 260 F C -0.418 175.432 175.800 0.084 0.000 1.138 260 F CA -0.580 57.437 58.000 0.027 0.000 0.945 260 F CB 1.718 40.809 39.000 0.152 0.000 1.181 260 F HN 0.171 nan 8.300 nan 0.000 0.435 261 V N 5.984 125.992 119.914 0.156 0.000 2.370 261 V HA 0.461 4.532 4.120 -0.081 0.000 0.279 261 V C -0.247 175.960 176.094 0.187 0.000 1.029 261 V CA -0.593 61.815 62.300 0.179 0.000 0.870 261 V CB 1.393 33.333 31.823 0.194 0.000 0.984 261 V HN 0.464 nan 8.190 nan 0.000 0.451 262 L N 4.502 125.875 121.223 0.250 0.000 2.376 262 L HA 0.727 5.019 4.340 -0.081 0.000 0.275 262 L C 0.324 177.307 176.870 0.189 0.000 0.987 262 L CA -0.758 54.230 54.840 0.247 0.000 0.828 262 L CB 1.855 44.142 42.059 0.380 0.000 1.249 262 L HN 0.653 nan 8.230 nan 0.000 0.409 263 A N 2.061 124.966 122.820 0.141 0.000 2.454 263 A HA 0.409 4.681 4.320 -0.081 0.000 0.260 263 A C 0.418 178.084 177.584 0.136 0.000 1.106 263 A CA -0.029 52.073 52.037 0.107 0.000 0.780 263 A CB 0.063 19.106 19.000 0.073 0.000 1.044 263 A HN 0.672 nan 8.150 nan 0.000 0.498 264 T N 3.934 118.562 114.554 0.123 0.000 2.834 264 T HA 0.335 4.636 4.350 -0.081 0.000 0.298 264 T C 0.711 175.465 174.700 0.090 0.000 0.966 264 T CA 0.090 62.274 62.100 0.140 0.000 1.141 264 T CB -0.400 68.538 68.868 0.117 0.000 0.905 264 T HN 0.660 nan 8.240 nan 0.000 0.535 265 L N 0.000 121.275 121.223 0.087 0.000 2.949 265 L HA 0.000 4.291 4.340 -0.081 0.000 0.249 265 L CA 0.000 54.870 54.840 0.049 0.000 0.813 265 L CB 0.000 42.083 42.059 0.039 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502