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 2jfx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGVFDSGV GGFSVLKSLL KARLFDEIIY YGDSARVPYG TKDPTTIKQF DATA SEQUENCE GLEALDFFKP HEIELLIVAC NTASALALEE MQKYSKIPIV GVIEPSILAI DATA SEQUENCE KRQVEDKNAP ILVLGTKATI QSNAYDNALK QQGYLNISHL ATSLFVPLIE DATA SEQUENCE ESILEGELLE TCMHYYFTPL EILPEVIILG CTHFPLIAQK IEGYFMGHFA DATA SEQUENCE LPTPPLLIHS GDAIVEYLQQ KYALXXXXXX XPKVEFHASG DVIWLERQAK DATA SEQUENCE EWLKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.388 176.300 0.147 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 K N 6.115 126.587 120.400 0.120 0.000 2.307 2 K HA 0.862 5.182 4.320 -0.001 0.000 0.263 2 K C -1.307 175.343 176.600 0.084 0.000 0.973 2 K CA -0.647 55.706 56.287 0.109 0.000 0.846 2 K CB 1.007 33.560 32.500 0.089 0.000 1.100 2 K HN 0.824 nan 8.250 nan 0.000 0.438 3 I N -0.091 120.501 120.570 0.036 0.000 2.828 3 I HA 0.677 4.846 4.170 -0.001 0.000 0.302 3 I C -0.324 175.756 176.117 -0.061 0.000 1.101 3 I CA -1.105 60.155 61.300 -0.066 0.000 1.031 3 I CB 2.302 40.151 38.000 -0.251 0.000 1.231 3 I HN 0.593 nan 8.210 nan 0.000 0.427 4 G N 3.589 112.303 108.800 -0.142 0.000 2.379 4 G HA2 0.598 4.558 3.960 -0.001 0.000 0.327 4 G HA3 0.598 4.558 3.960 -0.001 0.000 0.327 4 G C -1.109 173.619 174.900 -0.286 0.000 1.145 4 G CA -0.602 44.427 45.100 -0.118 0.000 0.905 4 G HN 0.479 nan 8.290 nan 0.000 0.466 5 V N 2.852 122.717 119.914 -0.082 0.000 2.384 5 V HA 0.469 4.589 4.120 -0.001 0.000 0.287 5 V C -0.903 175.076 176.094 -0.192 0.000 1.020 5 V CA -0.711 61.482 62.300 -0.178 0.000 0.850 5 V CB 1.154 32.887 31.823 -0.150 0.000 0.987 5 V HN 0.647 nan 8.190 nan 0.000 0.436 6 F N 4.898 124.655 119.950 -0.323 0.000 2.469 6 F HA 0.798 5.324 4.527 -0.001 0.000 0.332 6 F C -0.417 175.164 175.800 -0.365 0.000 1.103 6 F CA -0.670 57.178 58.000 -0.253 0.000 0.979 6 F CB 1.659 40.634 39.000 -0.042 0.000 1.137 6 F HN 0.617 nan 8.300 nan 0.000 0.463 7 D N 1.546 121.204 120.400 -1.236 0.000 2.599 7 D HA 0.241 4.880 4.640 -0.001 0.000 0.252 7 D C 0.191 175.758 176.300 -1.221 0.000 1.232 7 D CA 0.076 53.381 54.000 -1.160 0.000 0.819 7 D CB 1.953 42.329 40.800 -0.708 0.000 1.401 7 D HN 0.408 nan 8.370 nan 0.000 0.429 8 S N 0.449 115.486 115.700 -1.105 0.000 2.399 8 S HA 0.215 4.684 4.470 -0.001 0.000 0.231 8 S C 1.215 175.393 174.600 -0.703 0.000 1.022 8 S CA 1.360 58.836 58.200 -1.206 0.000 0.983 8 S CB -0.062 62.378 63.200 -1.267 0.000 0.803 8 S HN 0.655 nan 8.310 nan 0.000 0.480 9 G N 0.437 108.899 108.800 -0.562 0.000 3.403 9 G HA2 0.291 4.251 3.960 -0.001 0.000 0.156 9 G HA3 0.291 4.251 3.960 -0.001 0.000 0.156 9 G C 0.533 175.116 174.900 -0.529 0.000 1.210 9 G CA 0.153 45.003 45.100 -0.416 0.000 1.452 9 G HN 0.923 nan 8.290 nan 0.000 0.720 10 V N -0.028 119.477 119.914 -0.682 0.000 3.660 10 V HA 0.482 4.601 4.120 -0.001 0.000 0.276 10 V C 2.107 177.121 176.094 -1.800 0.000 1.317 10 V CA 1.645 63.132 62.300 -1.354 0.000 1.097 10 V CB 0.244 31.592 31.823 -0.791 0.000 0.863 10 V HN 0.892 nan 8.190 nan 0.000 0.438 11 G N 1.390 109.459 108.800 -1.219 0.000 2.443 11 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.219 11 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.219 11 G C 1.429 175.855 174.900 -0.790 0.000 1.131 11 G CA 0.717 45.041 45.100 -1.295 0.000 0.775 11 G HN 0.743 nan 8.290 nan 0.000 0.547 12 G N 0.239 108.671 108.800 -0.613 0.000 2.535 12 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.218 12 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.218 12 G C 1.416 176.321 174.900 0.007 0.000 1.122 12 G CA 0.091 45.046 45.100 -0.242 0.000 0.769 12 G HN 0.481 nan 8.290 nan 0.000 0.549 13 F N 1.830 121.671 119.950 -0.181 0.000 2.293 13 F HA -0.132 4.395 4.527 -0.001 0.000 0.300 13 F C 3.030 178.922 175.800 0.152 0.000 1.086 13 F CA 0.743 58.700 58.000 -0.072 0.000 1.375 13 F CB 0.055 38.912 39.000 -0.238 0.000 1.045 13 F HN 0.244 nan 8.300 nan 0.000 0.516 14 S N -0.313 115.619 115.700 0.387 0.000 2.419 14 S HA -0.124 4.345 4.470 -0.001 0.000 0.233 14 S C 1.786 176.587 174.600 0.335 0.000 1.016 14 S CA 1.165 59.615 58.200 0.417 0.000 0.974 14 S CB -0.912 62.519 63.200 0.384 0.000 0.786 14 S HN 0.188 nan 8.310 nan 0.000 0.492 15 V N 1.289 121.347 119.914 0.240 0.000 2.535 15 V HA 0.050 4.169 4.120 -0.001 0.000 0.246 15 V C 2.335 178.554 176.094 0.207 0.000 1.045 15 V CA 1.150 63.575 62.300 0.209 0.000 1.058 15 V CB -0.615 31.277 31.823 0.115 0.000 0.689 15 V HN 0.448 nan 8.190 nan 0.000 0.461 16 L N 0.947 122.320 121.223 0.249 0.000 2.012 16 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 16 L C 2.408 179.395 176.870 0.195 0.000 1.073 16 L CA 2.323 57.307 54.840 0.239 0.000 0.748 16 L CB -0.859 41.405 42.059 0.340 0.000 0.891 16 L HN 0.277 nan 8.230 nan 0.000 0.431 17 K N -1.235 119.298 120.400 0.221 0.000 2.032 17 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 17 K C 2.335 179.021 176.600 0.143 0.000 1.048 17 K CA 1.748 58.141 56.287 0.177 0.000 0.927 17 K CB -0.372 32.251 32.500 0.204 0.000 0.712 17 K HN 0.411 nan 8.250 nan 0.000 0.441 18 S N 0.296 116.091 115.700 0.159 0.000 2.402 18 S HA -0.049 4.421 4.470 -0.001 0.000 0.229 18 S C 1.827 176.501 174.600 0.124 0.000 1.021 18 S CA 0.759 59.026 58.200 0.110 0.000 0.974 18 S CB -0.132 63.143 63.200 0.125 0.000 0.800 18 S HN 0.290 nan 8.310 nan 0.000 0.484 19 L N 0.896 122.204 121.223 0.141 0.000 1.961 19 L HA -0.074 4.265 4.340 -0.001 0.000 0.209 19 L C 2.381 179.344 176.870 0.156 0.000 1.075 19 L CA 1.343 56.272 54.840 0.148 0.000 0.749 19 L CB -0.751 41.365 42.059 0.095 0.000 0.890 19 L HN 0.317 nan 8.230 nan 0.000 0.433 20 L N -0.062 121.240 121.223 0.132 0.000 2.030 20 L HA -0.380 3.960 4.340 -0.001 0.000 0.222 20 L C 2.677 179.613 176.870 0.110 0.000 1.082 20 L CA 1.825 56.737 54.840 0.120 0.000 0.785 20 L CB -0.765 41.355 42.059 0.103 0.000 0.895 20 L HN 0.318 nan 8.230 nan 0.000 0.439 21 K N 0.037 120.495 120.400 0.097 0.000 2.015 21 K HA -0.263 4.056 4.320 -0.001 0.000 0.216 21 K C 2.107 178.756 176.600 0.083 0.000 1.052 21 K CA 1.842 58.176 56.287 0.078 0.000 0.937 21 K CB -0.261 32.277 32.500 0.064 0.000 0.719 21 K HN 0.328 nan 8.250 nan 0.000 0.446 22 A N 0.781 123.662 122.820 0.102 0.000 2.024 22 A HA -0.150 4.170 4.320 -0.001 0.000 0.220 22 A C 0.846 178.491 177.584 0.101 0.000 1.164 22 A CA 1.573 53.672 52.037 0.105 0.000 0.643 22 A CB -0.351 18.730 19.000 0.135 0.000 0.806 22 A HN 0.502 nan 8.150 nan 0.000 0.451 23 R N -2.056 118.517 120.500 0.122 0.000 3.989 23 R HA -0.226 4.114 4.340 -0.001 0.000 0.335 23 R C 0.917 177.256 176.300 0.065 0.000 1.223 23 R CA 1.279 57.444 56.100 0.107 0.000 0.962 23 R CB -2.590 27.753 30.300 0.071 0.000 1.393 23 R HN 0.841 nan 8.270 nan 0.000 0.554 24 L N -2.773 118.460 121.223 0.016 0.000 2.737 24 L HA 0.273 4.613 4.340 -0.001 0.000 0.246 24 L C -0.139 176.361 176.870 -0.618 0.000 1.153 24 L CA 0.609 55.280 54.840 -0.282 0.000 0.920 24 L CB -0.152 41.671 42.059 -0.393 0.000 1.090 24 L HN -0.113 nan 8.230 nan 0.000 0.430 25 F N -0.942 118.988 119.950 -0.033 0.000 2.588 25 F HA 0.408 4.934 4.527 -0.001 0.000 0.310 25 F C 0.625 176.421 175.800 -0.007 0.000 1.082 25 F CA -0.900 57.081 58.000 -0.031 0.000 0.929 25 F CB 1.492 40.483 39.000 -0.014 0.000 1.254 25 F HN -0.142 nan 8.300 nan 0.000 0.455 26 D N 1.254 121.757 120.400 0.173 0.000 2.402 26 D HA 0.123 4.762 4.640 -0.001 0.000 0.216 26 D C -0.535 175.832 176.300 0.112 0.000 1.128 26 D CA 0.626 54.692 54.000 0.109 0.000 0.833 26 D CB 0.718 41.554 40.800 0.060 0.000 0.971 26 D HN 0.598 nan 8.370 nan 0.000 0.503 27 E N 0.567 120.850 120.200 0.138 0.000 2.597 27 E HA 0.277 4.627 4.350 -0.001 0.000 0.310 27 E C -1.214 175.437 176.600 0.084 0.000 0.970 27 E CA -0.263 56.200 56.400 0.105 0.000 0.819 27 E CB 1.984 31.744 29.700 0.101 0.000 1.267 27 E HN -0.038 nan 8.360 nan 0.000 0.411 28 I N 4.249 124.854 120.570 0.059 0.000 2.468 28 I HA 0.351 4.521 4.170 -0.001 0.000 0.285 28 I C -0.454 175.711 176.117 0.079 0.000 1.039 28 I CA -0.821 60.494 61.300 0.026 0.000 1.074 28 I CB 1.406 39.394 38.000 -0.019 0.000 1.228 28 I HN 0.393 nan 8.210 nan 0.000 0.436 29 I N 6.787 127.455 120.570 0.164 0.000 2.276 29 I HA 0.133 4.302 4.170 -0.001 0.000 0.290 29 I C -0.368 175.990 176.117 0.401 0.000 1.109 29 I CA -0.359 61.121 61.300 0.299 0.000 1.229 29 I CB 0.036 38.213 38.000 0.295 0.000 1.452 29 I HN 0.516 nan 8.210 nan 0.000 0.497 30 Y N 7.323 127.717 120.300 0.156 0.000 2.393 30 Y HA 0.133 4.682 4.550 -0.001 0.000 0.338 30 Y C -0.781 175.311 175.900 0.320 0.000 1.029 30 Y CA -0.170 58.024 58.100 0.156 0.000 1.239 30 Y CB 0.579 38.972 38.460 -0.110 0.000 1.170 30 Y HN 0.459 nan 8.280 nan 0.000 0.515 31 Y N 6.058 126.359 120.300 0.000 0.000 2.363 31 Y HA 0.568 5.118 4.550 -0.001 0.000 0.325 31 Y C -0.457 175.376 175.900 -0.112 0.000 0.984 31 Y CA -1.543 56.502 58.100 -0.091 0.000 1.248 31 Y CB 0.968 39.084 38.460 -0.572 0.000 1.116 31 Y HN 0.724 nan 8.280 nan 0.000 0.470 32 G N 3.757 112.301 108.800 -0.427 0.000 2.335 32 G HA2 0.184 4.144 3.960 -0.001 0.000 0.314 32 G HA3 0.184 4.144 3.960 -0.001 0.000 0.314 32 G C -0.676 173.794 174.900 -0.717 0.000 1.129 32 G CA -0.637 44.160 45.100 -0.505 0.000 0.912 32 G HN 0.638 nan 8.290 nan 0.000 0.443 33 D N 2.120 122.100 120.400 -0.701 0.000 2.982 33 D HA 0.003 4.642 4.640 -0.001 0.000 0.238 33 D C 2.196 178.331 176.300 -0.275 0.000 1.168 33 D CA 0.312 54.040 54.000 -0.453 0.000 0.947 33 D CB -0.080 40.599 40.800 -0.200 0.000 1.147 33 D HN 0.311 nan 8.370 nan 0.000 0.450 34 S N -0.677 114.887 115.700 -0.227 0.000 2.441 34 S HA -0.275 4.195 4.470 -0.001 0.000 0.242 34 S C 2.002 176.571 174.600 -0.052 0.000 1.018 34 S CA 0.908 59.038 58.200 -0.116 0.000 0.988 34 S CB -0.207 62.966 63.200 -0.044 0.000 0.778 34 S HN 0.334 nan 8.310 nan 0.000 0.498 35 A N 1.711 124.496 122.820 -0.058 0.000 2.067 35 A HA 0.169 4.489 4.320 -0.001 0.000 0.217 35 A C 2.268 179.836 177.584 -0.028 0.000 1.156 35 A CA 0.592 52.611 52.037 -0.030 0.000 0.683 35 A CB -0.197 18.784 19.000 -0.032 0.000 0.808 35 A HN 0.577 nan 8.150 nan 0.000 0.455 36 R N -1.197 119.266 120.500 -0.061 0.000 2.437 36 R HA 0.225 4.565 4.340 -0.001 0.000 0.257 36 R C 0.235 176.592 176.300 0.094 0.000 0.927 36 R CA -0.123 55.956 56.100 -0.036 0.000 1.078 36 R CB 0.211 30.335 30.300 -0.295 0.000 1.161 36 R HN 0.281 nan 8.270 nan 0.000 0.529 37 V N 4.128 124.061 119.914 0.031 0.000 2.901 37 V HA 0.060 4.179 4.120 -0.001 0.000 0.307 37 V C -1.811 174.331 176.094 0.081 0.000 1.084 37 V CA -1.044 61.266 62.300 0.018 0.000 1.184 37 V CB 0.857 32.615 31.823 -0.107 0.000 0.941 37 V HN 0.117 nan 8.190 nan 0.000 0.493 38 P HA 0.280 nan 4.420 nan 0.000 0.281 38 P C -0.567 176.927 177.300 0.322 0.000 1.264 38 P CA -0.249 62.910 63.100 0.098 0.000 0.824 38 P CB 1.074 32.795 31.700 0.036 0.000 1.092 39 Y N -0.190 120.123 120.300 0.021 0.000 2.441 39 Y HA 0.131 4.680 4.550 -0.001 0.000 0.288 39 Y C 2.723 178.639 175.900 0.026 0.000 1.118 39 Y CA 1.061 59.205 58.100 0.073 0.000 1.215 39 Y CB -1.544 36.953 38.460 0.063 0.000 1.118 39 Y HN 0.472 nan 8.280 nan 0.000 0.547 40 G N -0.191 108.702 108.800 0.154 0.000 2.507 40 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.221 40 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.221 40 G C 1.522 176.450 174.900 0.047 0.000 1.119 40 G CA 1.989 47.125 45.100 0.060 0.000 0.751 40 G HN 0.458 nan 8.290 nan 0.000 0.574 41 T N -2.632 111.958 114.554 0.061 0.000 3.086 41 T HA 0.397 4.746 4.350 -0.001 0.000 0.250 41 T C 0.903 175.623 174.700 0.034 0.000 1.074 41 T CA -0.094 62.032 62.100 0.043 0.000 0.988 41 T CB 0.451 69.347 68.868 0.047 0.000 0.988 41 T HN 0.143 nan 8.240 nan 0.000 0.530 42 K N 2.365 122.787 120.400 0.036 0.000 2.209 42 K HA 0.381 4.701 4.320 -0.001 0.000 0.238 42 K C 0.064 176.635 176.600 -0.048 0.000 1.028 42 K CA -0.857 55.425 56.287 -0.009 0.000 0.935 42 K CB 0.505 32.992 32.500 -0.021 0.000 1.162 42 K HN 0.386 nan 8.250 nan 0.000 0.485 43 D N 0.095 120.442 120.400 -0.089 0.000 2.283 43 D HA 0.096 4.735 4.640 -0.001 0.000 0.248 43 D C -2.019 174.203 176.300 -0.129 0.000 1.072 43 D CA -1.646 52.298 54.000 -0.094 0.000 0.929 43 D CB 1.192 41.938 40.800 -0.090 0.000 1.182 43 D HN 0.080 nan 8.370 nan 0.000 0.433 44 P HA -0.181 nan 4.420 nan 0.000 0.216 44 P C 1.433 178.652 177.300 -0.134 0.000 1.157 44 P CA 1.865 64.907 63.100 -0.096 0.000 0.880 44 P CB -0.002 31.660 31.700 -0.063 0.000 0.791 45 T N -0.942 113.533 114.554 -0.132 0.000 2.635 45 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 45 T C 1.771 176.321 174.700 -0.250 0.000 1.040 45 T CA 2.302 64.313 62.100 -0.150 0.000 1.156 45 T CB -1.400 67.395 68.868 -0.123 0.000 0.863 45 T HN 0.220 nan 8.240 nan 0.000 0.430 46 T N 2.089 116.437 114.554 -0.344 0.000 2.708 46 T HA 0.005 4.355 4.350 -0.001 0.000 0.266 46 T C 2.013 176.163 174.700 -0.916 0.000 1.037 46 T CA 1.083 62.791 62.100 -0.653 0.000 1.146 46 T CB -0.467 68.007 68.868 -0.657 0.000 0.865 46 T HN 0.346 nan 8.240 nan 0.000 0.435 47 I N 0.691 120.905 120.570 -0.593 0.000 2.286 47 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 47 I C 2.527 178.513 176.117 -0.218 0.000 1.115 47 I CA 1.342 62.380 61.300 -0.438 0.000 1.392 47 I CB -0.336 37.535 38.000 -0.214 0.000 1.065 47 I HN 0.200 nan 8.210 nan 0.000 0.418 48 K N 0.315 120.612 120.400 -0.172 0.000 2.026 48 K HA -0.269 4.051 4.320 -0.001 0.000 0.208 48 K C 2.195 178.751 176.600 -0.073 0.000 1.048 48 K CA 1.602 57.842 56.287 -0.077 0.000 0.929 48 K CB -0.238 32.222 32.500 -0.066 0.000 0.713 48 K HN 0.108 nan 8.250 nan 0.000 0.439 49 Q N 0.510 120.223 119.800 -0.145 0.000 2.061 49 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 49 Q C 1.798 177.839 176.000 0.068 0.000 0.984 49 Q CA 1.761 57.512 55.803 -0.087 0.000 0.846 49 Q CB -0.271 28.380 28.738 -0.144 0.000 0.902 49 Q HN 0.182 nan 8.270 nan 0.000 0.421 50 F N -0.384 119.511 119.950 -0.092 0.000 2.126 50 F HA -0.027 4.499 4.527 -0.001 0.000 0.299 50 F C 2.290 178.112 175.800 0.036 0.000 1.096 50 F CA 1.281 59.252 58.000 -0.050 0.000 1.255 50 F CB -1.390 37.461 39.000 -0.248 0.000 0.997 50 F HN 0.302 nan 8.300 nan 0.000 0.479 51 G N -0.442 108.503 108.800 0.242 0.000 2.408 51 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 51 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 51 G C 1.751 176.646 174.900 -0.007 0.000 1.150 51 G CA 0.503 45.694 45.100 0.151 0.000 0.776 51 G HN 0.239 nan 8.290 nan 0.000 0.542 52 L N 0.737 121.957 121.223 -0.006 0.000 2.017 52 L HA 0.028 4.367 4.340 -0.001 0.000 0.208 52 L C 2.726 179.561 176.870 -0.059 0.000 1.073 52 L CA 1.712 56.508 54.840 -0.074 0.000 0.745 52 L CB -0.707 41.268 42.059 -0.140 0.000 0.894 52 L HN 0.327 nan 8.230 nan 0.000 0.432 53 E N -1.028 119.168 120.200 -0.006 0.000 2.265 53 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 53 E C 2.082 178.678 176.600 -0.006 0.000 0.996 53 E CA 0.829 57.237 56.400 0.012 0.000 0.832 53 E CB -0.183 29.563 29.700 0.076 0.000 0.756 53 E HN 0.560 nan 8.360 nan 0.000 0.491 54 A N 0.824 123.592 122.820 -0.086 0.000 2.014 54 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 54 A C 2.090 179.683 177.584 0.015 0.000 1.163 54 A CA 0.700 52.612 52.037 -0.209 0.000 0.652 54 A CB -0.308 18.052 19.000 -1.068 0.000 0.808 54 A HN 0.132 nan 8.150 nan 0.000 0.449 55 L N -0.369 120.850 121.223 -0.006 0.000 2.072 55 L HA -0.137 4.202 4.340 -0.001 0.000 0.205 55 L C 1.516 178.432 176.870 0.077 0.000 1.079 55 L CA 1.142 56.029 54.840 0.077 0.000 0.752 55 L CB -0.664 41.401 42.059 0.010 0.000 0.906 55 L HN 0.302 nan 8.230 nan 0.000 0.436 56 D N -0.236 120.172 120.400 0.012 0.000 2.389 56 D HA -0.215 4.424 4.640 -0.001 0.000 0.221 56 D C 1.698 177.963 176.300 -0.059 0.000 0.974 56 D CA 1.204 55.191 54.000 -0.021 0.000 0.923 56 D CB -0.000 40.783 40.800 -0.027 0.000 0.892 56 D HN 0.331 nan 8.370 nan 0.000 0.518 57 F N -0.578 119.226 119.950 -0.244 0.000 2.582 57 F HA 0.101 4.627 4.527 -0.001 0.000 0.290 57 F C 1.309 176.770 175.800 -0.566 0.000 1.115 57 F CA 0.258 57.943 58.000 -0.524 0.000 1.445 57 F CB 0.137 38.532 39.000 -1.009 0.000 1.126 57 F HN -0.244 nan 8.300 nan 0.000 0.574 58 F N 0.544 120.338 119.950 -0.260 0.000 2.727 58 F HA 0.226 4.752 4.527 -0.001 0.000 0.302 58 F C 1.819 177.535 175.800 -0.139 0.000 1.097 58 F CA 0.016 57.866 58.000 -0.250 0.000 1.330 58 F CB -0.400 38.535 39.000 -0.108 0.000 1.084 58 F HN -0.202 nan 8.300 nan 0.000 0.578 59 K N 0.748 121.139 120.400 -0.014 0.000 2.009 59 K HA -0.151 4.169 4.320 -0.001 0.000 0.210 59 K C -0.461 176.104 176.600 -0.059 0.000 1.049 59 K CA 1.775 58.048 56.287 -0.023 0.000 0.929 59 K CB -1.424 31.047 32.500 -0.049 0.000 0.714 59 K HN 0.204 nan 8.250 nan 0.000 0.440 60 P HA -0.117 nan 4.420 nan 0.000 0.215 60 P C 0.601 177.759 177.300 -0.237 0.000 1.157 60 P CA 1.308 64.275 63.100 -0.221 0.000 0.863 60 P CB 0.013 31.495 31.700 -0.364 0.000 0.787 61 H N 0.043 118.960 119.070 -0.254 0.000 2.561 61 H HA -0.015 4.540 4.556 -0.001 0.000 0.278 61 H C 0.122 175.422 175.328 -0.047 0.000 1.014 61 H CA 0.579 56.535 56.048 -0.155 0.000 1.211 61 H CB -1.383 28.267 29.762 -0.187 0.000 1.365 61 H HN 0.341 nan 8.280 nan 0.000 0.594 62 E N 0.210 120.444 120.200 0.057 0.000 2.173 62 E HA -0.247 4.102 4.350 -0.001 0.000 0.160 62 E C -0.407 176.235 176.600 0.069 0.000 1.581 62 E CA 0.331 56.758 56.400 0.045 0.000 0.618 62 E CB -2.106 27.599 29.700 0.008 0.000 1.049 62 E HN 0.703 nan 8.360 nan 0.000 0.311 63 I N -2.177 118.448 120.570 0.091 0.000 2.664 63 I HA 0.275 4.444 4.170 -0.001 0.000 0.308 63 I C 1.041 177.178 176.117 0.034 0.000 0.984 63 I CA -0.954 60.388 61.300 0.071 0.000 1.213 63 I CB 1.168 39.208 38.000 0.067 0.000 1.379 63 I HN 0.058 nan 8.210 nan 0.000 0.501 64 E N 1.867 122.087 120.200 0.033 0.000 2.140 64 E HA 0.197 4.546 4.350 -0.001 0.000 0.191 64 E C -0.081 176.528 176.600 0.015 0.000 0.973 64 E CA 0.448 56.865 56.400 0.028 0.000 0.829 64 E CB 0.512 30.238 29.700 0.043 0.000 0.781 64 E HN 0.389 nan 8.360 nan 0.000 0.466 65 L N 1.668 122.893 121.223 0.003 0.000 2.410 65 L HA 0.415 4.754 4.340 -0.001 0.000 0.270 65 L C -1.721 175.079 176.870 -0.115 0.000 0.983 65 L CA -1.001 53.826 54.840 -0.021 0.000 0.822 65 L CB 1.898 43.985 42.059 0.047 0.000 1.285 65 L HN 0.035 nan 8.230 nan 0.000 0.409 66 L N 6.276 127.415 121.223 -0.140 0.000 2.280 66 L HA 0.551 4.890 4.340 -0.001 0.000 0.287 66 L C -0.840 175.929 176.870 -0.168 0.000 1.023 66 L CA -0.073 54.616 54.840 -0.252 0.000 0.819 66 L CB 1.073 42.947 42.059 -0.308 0.000 1.212 66 L HN 0.493 nan 8.230 nan 0.000 0.420 67 I N 6.115 126.571 120.570 -0.190 0.000 2.312 67 I HA 0.245 4.414 4.170 -0.001 0.000 0.290 67 I C -0.417 175.652 176.117 -0.079 0.000 1.008 67 I CA -0.781 60.453 61.300 -0.110 0.000 1.226 67 I CB 1.627 39.549 38.000 -0.129 0.000 1.371 67 I HN 0.276 nan 8.210 nan 0.000 0.468 68 V N 7.279 127.183 119.914 -0.016 0.000 2.338 68 V HA 0.117 4.237 4.120 -0.001 0.000 0.255 68 V C 1.249 177.312 176.094 -0.052 0.000 1.082 68 V CA 0.049 62.369 62.300 0.033 0.000 0.951 68 V CB 0.720 32.605 31.823 0.104 0.000 1.102 68 V HN 0.968 nan 8.190 nan 0.000 0.489 69 A N 3.460 126.199 122.820 -0.135 0.000 2.015 69 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 69 A C 1.389 178.873 177.584 -0.165 0.000 1.163 69 A CA 0.670 52.624 52.037 -0.139 0.000 0.646 69 A CB -0.213 18.685 19.000 -0.170 0.000 0.806 69 A HN 0.722 nan 8.150 nan 0.000 0.448 70 C N 1.028 120.178 119.300 -0.250 0.000 2.627 70 C HA 0.272 4.731 4.460 -0.001 0.000 0.404 70 C C 1.503 176.431 174.990 -0.104 0.000 1.340 70 C CA -0.445 58.433 59.018 -0.234 0.000 1.758 70 C CB -1.461 26.053 27.740 -0.376 0.000 2.501 70 C HN 0.646 nan 8.230 nan 0.000 0.588 71 N N 2.356 121.009 118.700 -0.078 0.000 2.166 71 N HA -0.099 4.640 4.740 -0.001 0.000 0.186 71 N C 1.801 177.312 175.510 0.001 0.000 1.019 71 N CA 1.981 55.021 53.050 -0.018 0.000 0.856 71 N CB -0.085 38.399 38.487 -0.004 0.000 0.993 71 N HN 0.783 nan 8.380 nan 0.000 0.426 72 T N 0.028 114.581 114.554 -0.002 0.000 2.737 72 T HA -0.056 4.294 4.350 -0.001 0.000 0.265 72 T C 1.961 176.713 174.700 0.086 0.000 1.038 72 T CA 1.284 63.413 62.100 0.048 0.000 1.144 72 T CB -0.414 68.508 68.868 0.090 0.000 0.866 72 T HN 0.340 nan 8.240 nan 0.000 0.434 73 A N 1.050 123.948 122.820 0.129 0.000 1.902 73 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 73 A C 2.615 180.261 177.584 0.103 0.000 1.181 73 A CA 1.964 54.114 52.037 0.189 0.000 0.623 73 A CB -0.910 18.258 19.000 0.280 0.000 0.818 73 A HN 0.427 nan 8.150 nan 0.000 0.443 74 S N -0.216 115.511 115.700 0.045 0.000 2.359 74 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 74 S C 2.322 176.906 174.600 -0.027 0.000 1.035 74 S CA 1.414 59.615 58.200 0.002 0.000 1.018 74 S CB -0.491 62.686 63.200 -0.039 0.000 0.876 74 S HN 0.814 nan 8.310 nan 0.000 0.448 75 A N 0.804 123.603 122.820 -0.035 0.000 1.930 75 A HA 0.028 4.348 4.320 -0.001 0.000 0.217 75 A C 1.867 179.434 177.584 -0.028 0.000 1.175 75 A CA 1.120 53.124 52.037 -0.055 0.000 0.627 75 A CB -0.300 18.677 19.000 -0.038 0.000 0.815 75 A HN 0.411 nan 8.150 nan 0.000 0.443 76 L N -2.655 118.569 121.223 0.002 0.000 2.515 76 L HA 0.289 4.629 4.340 -0.001 0.000 0.223 76 L C 1.992 178.869 176.870 0.011 0.000 1.079 76 L CA 1.508 56.348 54.840 -0.001 0.000 0.857 76 L CB -0.625 41.430 42.059 -0.006 0.000 1.050 76 L HN 0.432 nan 8.230 nan 0.000 0.476 77 A N -1.475 121.370 122.820 0.042 0.000 2.628 77 A HA 0.157 4.476 4.320 -0.001 0.000 0.267 77 A C 1.671 179.294 177.584 0.065 0.000 1.159 77 A CA -0.135 51.935 52.037 0.055 0.000 0.972 77 A CB 0.182 19.230 19.000 0.080 0.000 1.211 77 A HN 0.141 nan 8.150 nan 0.000 0.576 78 L N 0.803 122.056 121.223 0.050 0.000 1.989 78 L HA -0.143 4.197 4.340 -0.001 0.000 0.211 78 L C 2.077 178.970 176.870 0.039 0.000 1.071 78 L CA 2.868 57.734 54.840 0.043 0.000 0.749 78 L CB -0.525 41.541 42.059 0.013 0.000 0.890 78 L HN 0.601 nan 8.230 nan 0.000 0.431 79 E N -0.752 119.463 120.200 0.025 0.000 2.049 79 E HA -0.342 4.007 4.350 -0.001 0.000 0.198 79 E C 2.105 178.738 176.600 0.055 0.000 1.007 79 E CA 1.672 58.087 56.400 0.024 0.000 0.809 79 E CB -0.140 29.566 29.700 0.010 0.000 0.749 79 E HN 0.559 nan 8.360 nan 0.000 0.450 80 E N 0.216 120.466 120.200 0.082 0.000 2.070 80 E HA -0.213 4.137 4.350 -0.001 0.000 0.197 80 E C 2.057 178.795 176.600 0.230 0.000 1.004 80 E CA 1.757 58.256 56.400 0.165 0.000 0.805 80 E CB -0.156 29.621 29.700 0.128 0.000 0.744 80 E HN 0.315 nan 8.360 nan 0.000 0.451 81 M N -0.242 119.438 119.600 0.134 0.000 2.067 81 M HA -0.205 4.274 4.480 -0.001 0.000 0.260 81 M C 2.424 178.796 176.300 0.120 0.000 1.069 81 M CA 1.845 57.215 55.300 0.117 0.000 1.117 81 M CB -0.264 32.373 32.600 0.062 0.000 1.334 81 M HN 0.096 nan 8.290 nan 0.000 0.407 82 Q N -0.027 119.818 119.800 0.075 0.000 2.152 82 Q HA -0.248 4.092 4.340 -0.001 0.000 0.206 82 Q C 1.992 178.016 176.000 0.040 0.000 0.985 82 Q CA 1.564 57.395 55.803 0.047 0.000 0.863 82 Q CB -0.302 28.452 28.738 0.027 0.000 0.904 82 Q HN 0.435 nan 8.270 nan 0.000 0.422 83 K N 0.448 120.872 120.400 0.039 0.000 1.969 83 K HA -0.195 4.124 4.320 -0.001 0.000 0.216 83 K C 1.354 177.903 176.600 -0.085 0.000 1.048 83 K CA 1.656 57.900 56.287 -0.071 0.000 0.948 83 K CB -0.175 32.223 32.500 -0.170 0.000 0.726 83 K HN 0.189 nan 8.250 nan 0.000 0.442 84 Y N 0.793 121.090 120.300 -0.005 0.000 2.619 84 Y HA 0.087 4.636 4.550 -0.001 0.000 0.308 84 Y C 0.907 176.805 175.900 -0.005 0.000 1.192 84 Y CA -0.035 58.062 58.100 -0.004 0.000 1.319 84 Y CB -0.071 38.387 38.460 -0.004 0.000 1.030 84 Y HN -0.039 nan 8.280 nan 0.000 0.517 85 S N 0.299 116.073 115.700 0.124 0.000 2.554 85 S HA 0.241 4.710 4.470 -0.001 0.000 0.278 85 S C 1.097 175.720 174.600 0.039 0.000 1.242 85 S CA -0.802 57.440 58.200 0.071 0.000 1.051 85 S CB 0.852 64.081 63.200 0.048 0.000 0.986 85 S HN 0.139 nan 8.310 nan 0.000 0.502 86 K N 2.946 123.364 120.400 0.031 0.000 2.128 86 K HA 0.197 4.516 4.320 -0.001 0.000 0.202 86 K C 1.102 177.710 176.600 0.014 0.000 1.050 86 K CA 0.612 56.911 56.287 0.020 0.000 0.966 86 K CB -0.571 31.940 32.500 0.019 0.000 0.759 86 K HN 0.819 nan 8.250 nan 0.000 0.454 87 I N 0.795 121.371 120.570 0.011 0.000 2.797 87 I HA 0.340 4.509 4.170 -0.001 0.000 0.310 87 I C -2.374 173.747 176.117 0.007 0.000 0.990 87 I CA -2.592 58.712 61.300 0.007 0.000 1.228 87 I CB 0.985 38.983 38.000 -0.002 0.000 1.406 87 I HN -0.199 nan 8.210 nan 0.000 0.534 88 P HA 0.302 nan 4.420 nan 0.000 0.271 88 P C -0.910 176.397 177.300 0.012 0.000 1.216 88 P CA 0.169 63.282 63.100 0.023 0.000 0.776 88 P CB 1.115 32.838 31.700 0.038 0.000 0.881 89 I N 2.617 123.199 120.570 0.021 0.000 2.439 89 I HA 0.265 4.435 4.170 -0.001 0.000 0.285 89 I C -0.033 176.106 176.117 0.038 0.000 1.021 89 I CA -1.081 60.225 61.300 0.009 0.000 1.091 89 I CB 2.282 40.284 38.000 0.004 0.000 1.242 89 I HN 0.065 nan 8.210 nan 0.000 0.439 90 V N 6.652 126.595 119.914 0.049 0.000 2.384 90 V HA 0.776 4.896 4.120 -0.001 0.000 0.287 90 V C 0.415 176.534 176.094 0.041 0.000 1.020 90 V CA 0.038 62.388 62.300 0.083 0.000 0.850 90 V CB 1.303 33.246 31.823 0.200 0.000 0.987 90 V HN 0.824 nan 8.190 nan 0.000 0.436 91 G N 3.664 112.471 108.800 0.010 0.000 2.532 91 G HA2 0.442 4.402 3.960 -0.001 0.000 0.291 91 G HA3 0.442 4.402 3.960 -0.001 0.000 0.291 91 G C 0.614 175.506 174.900 -0.014 0.000 1.349 91 G CA 0.133 45.228 45.100 -0.008 0.000 1.038 91 G HN 1.428 nan 8.290 nan 0.000 0.518 92 V N -1.836 118.064 119.914 -0.022 0.000 3.542 92 V HA 0.324 4.443 4.120 -0.001 0.000 0.296 92 V C 1.759 177.844 176.094 -0.015 0.000 1.364 92 V CA 0.067 62.368 62.300 0.002 0.000 1.118 92 V CB -0.833 31.006 31.823 0.025 0.000 0.972 92 V HN 0.583 nan 8.190 nan 0.000 0.430 93 I N 0.047 120.546 120.570 -0.118 0.000 2.405 93 I HA 0.030 4.199 4.170 -0.001 0.000 0.236 93 I C 2.726 178.725 176.117 -0.196 0.000 1.071 93 I CA 0.908 62.047 61.300 -0.268 0.000 1.398 93 I CB -0.441 37.261 38.000 -0.497 0.000 1.162 93 I HN 0.180 nan 8.210 nan 0.000 0.432 94 E N 1.229 121.306 120.200 -0.205 0.000 2.114 94 E HA -0.229 4.120 4.350 -0.001 0.000 0.199 94 E C -0.326 176.150 176.600 -0.207 0.000 1.008 94 E CA 1.675 57.953 56.400 -0.204 0.000 0.810 94 E CB -1.961 27.593 29.700 -0.244 0.000 0.739 94 E HN 0.441 nan 8.360 nan 0.000 0.456 95 P HA -0.019 nan 4.420 nan 0.000 0.218 95 P C 1.444 178.738 177.300 -0.011 0.000 1.149 95 P CA 1.189 64.198 63.100 -0.153 0.000 0.817 95 P CB 0.053 31.725 31.700 -0.046 0.000 0.785 96 S N -1.222 114.490 115.700 0.021 0.000 2.453 96 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 96 S C 1.637 176.275 174.600 0.063 0.000 1.005 96 S CA 0.761 59.013 58.200 0.086 0.000 0.949 96 S CB -0.741 62.572 63.200 0.188 0.000 0.774 96 S HN 0.037 nan 8.310 nan 0.000 0.510 97 I N 1.406 121.990 120.570 0.022 0.000 2.406 97 I HA 0.002 4.172 4.170 -0.001 0.000 0.249 97 I C 1.891 178.023 176.117 0.026 0.000 1.122 97 I CA 0.892 62.201 61.300 0.016 0.000 1.431 97 I CB -0.503 37.494 38.000 -0.005 0.000 1.087 97 I HN 0.227 nan 8.210 nan 0.000 0.424 98 L N 0.028 121.256 121.223 0.009 0.000 2.046 98 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 98 L C 2.609 179.518 176.870 0.064 0.000 1.077 98 L CA 1.379 56.242 54.840 0.038 0.000 0.747 98 L CB -0.851 41.227 42.059 0.030 0.000 0.896 98 L HN 0.226 nan 8.230 nan 0.000 0.432 99 A N -0.098 122.759 122.820 0.062 0.000 2.015 99 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 99 A C 2.213 179.830 177.584 0.055 0.000 1.163 99 A CA 1.272 53.350 52.037 0.069 0.000 0.646 99 A CB -0.509 18.539 19.000 0.079 0.000 0.806 99 A HN 0.371 nan 8.150 nan 0.000 0.448 100 I N -0.823 119.769 120.570 0.037 0.000 2.406 100 I HA -0.183 3.986 4.170 -0.001 0.000 0.249 100 I C 2.314 178.478 176.117 0.078 0.000 1.122 100 I CA 1.020 62.323 61.300 0.005 0.000 1.431 100 I CB -0.163 37.778 38.000 -0.099 0.000 1.087 100 I HN 0.275 nan 8.210 nan 0.000 0.424 101 K N 0.446 120.922 120.400 0.127 0.000 2.097 101 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 101 K C 2.217 178.893 176.600 0.126 0.000 1.049 101 K CA 1.115 57.516 56.287 0.189 0.000 0.933 101 K CB -0.226 32.361 32.500 0.145 0.000 0.717 101 K HN 0.221 nan 8.250 nan 0.000 0.442 102 R N 1.156 121.711 120.500 0.092 0.000 2.148 102 R HA -0.120 4.220 4.340 -0.001 0.000 0.227 102 R C 1.256 177.595 176.300 0.065 0.000 1.103 102 R CA 1.371 57.515 56.100 0.072 0.000 0.983 102 R CB 0.222 30.563 30.300 0.069 0.000 0.874 102 R HN 0.226 nan 8.270 nan 0.000 0.451 103 Q N -0.999 118.841 119.800 0.068 0.000 2.189 103 Q HA 0.209 4.548 4.340 -0.001 0.000 0.223 103 Q C -1.116 174.920 176.000 0.060 0.000 0.828 103 Q CA -0.184 55.651 55.803 0.054 0.000 0.967 103 Q CB 2.275 31.038 28.738 0.042 0.000 1.139 103 Q HN -0.008 nan 8.270 nan 0.000 0.497 104 V N 1.028 121.001 119.914 0.098 0.000 2.462 104 V HA 0.171 4.290 4.120 -0.001 0.000 0.288 104 V C -0.313 175.890 176.094 0.181 0.000 1.020 104 V CA -0.384 61.994 62.300 0.130 0.000 0.857 104 V CB 1.651 33.554 31.823 0.133 0.000 1.013 104 V HN 0.069 nan 8.190 nan 0.000 0.431 105 E N 1.105 121.367 120.200 0.103 0.000 2.190 105 E HA 0.006 4.355 4.350 -0.001 0.000 0.191 105 E C 0.850 177.468 176.600 0.029 0.000 0.978 105 E CA 0.306 56.740 56.400 0.057 0.000 0.839 105 E CB 0.144 29.861 29.700 0.029 0.000 0.787 105 E HN 0.728 nan 8.360 nan 0.000 0.473 106 D N 0.874 121.307 120.400 0.056 0.000 2.385 106 D HA -0.020 4.620 4.640 -0.001 0.000 0.260 106 D C 0.210 176.541 176.300 0.051 0.000 1.326 106 D CA 0.075 54.096 54.000 0.035 0.000 1.023 106 D CB 0.380 41.203 40.800 0.038 0.000 1.083 106 D HN -0.249 nan 8.370 nan 0.000 0.517 107 K N 2.046 122.398 120.400 -0.081 0.000 2.585 107 K HA 0.023 4.342 4.320 -0.001 0.000 0.194 107 K C 0.677 177.263 176.600 -0.024 0.000 1.037 107 K CA 0.386 56.536 56.287 -0.228 0.000 0.964 107 K CB 0.055 32.352 32.500 -0.339 0.000 0.787 107 K HN 0.359 nan 8.250 nan 0.000 0.488 108 N N -0.635 118.084 118.700 0.032 0.000 2.171 108 N HA 0.107 4.846 4.740 -0.001 0.000 0.212 108 N C -0.455 175.087 175.510 0.054 0.000 1.184 108 N CA 0.049 53.122 53.050 0.039 0.000 0.888 108 N CB 0.687 39.179 38.487 0.008 0.000 1.038 108 N HN 0.004 nan 8.380 nan 0.000 0.517 109 A N 2.561 125.431 122.820 0.082 0.000 2.546 109 A HA 0.224 4.543 4.320 -0.001 0.000 0.243 109 A C -2.247 175.351 177.584 0.023 0.000 1.063 109 A CA -0.486 51.579 52.037 0.046 0.000 0.757 109 A CB -0.267 18.769 19.000 0.059 0.000 0.991 109 A HN -0.058 nan 8.150 nan 0.000 0.503 110 P HA 0.181 nan 4.420 nan 0.000 0.265 110 P C -0.802 176.443 177.300 -0.093 0.000 1.222 110 P CA 0.686 63.749 63.100 -0.062 0.000 0.767 110 P CB 0.173 31.815 31.700 -0.097 0.000 0.801 111 I N 4.404 124.923 120.570 -0.084 0.000 2.378 111 I HA 0.351 4.520 4.170 -0.001 0.000 0.291 111 I C -0.265 175.782 176.117 -0.117 0.000 0.992 111 I CA -1.009 60.219 61.300 -0.119 0.000 1.154 111 I CB 1.682 39.598 38.000 -0.141 0.000 1.315 111 I HN 0.131 nan 8.210 nan 0.000 0.448 112 L N 8.422 129.558 121.223 -0.146 0.000 2.333 112 L HA 0.579 4.918 4.340 -0.001 0.000 0.280 112 L C -0.795 176.013 176.870 -0.104 0.000 1.004 112 L CA -0.421 54.346 54.840 -0.122 0.000 0.820 112 L CB 1.709 43.665 42.059 -0.173 0.000 1.247 112 L HN 0.296 nan 8.230 nan 0.000 0.416 113 V N 6.151 126.028 119.914 -0.061 0.000 2.394 113 V HA 0.486 4.605 4.120 -0.001 0.000 0.282 113 V C -0.374 175.702 176.094 -0.029 0.000 1.031 113 V CA -0.578 61.654 62.300 -0.113 0.000 0.881 113 V CB 1.317 33.066 31.823 -0.123 0.000 0.982 113 V HN 0.514 nan 8.190 nan 0.000 0.451 114 L N 4.408 125.627 121.223 -0.007 0.000 2.322 114 L HA 0.991 5.330 4.340 -0.001 0.000 0.281 114 L C 0.487 177.473 176.870 0.194 0.000 1.014 114 L CA 0.418 55.364 54.840 0.177 0.000 0.815 114 L CB 1.390 43.657 42.059 0.347 0.000 1.247 114 L HN 0.879 nan 8.230 nan 0.000 0.421 115 G N 0.226 109.132 108.800 0.177 0.000 2.548 115 G HA2 0.510 4.469 3.960 -0.001 0.000 0.301 115 G HA3 0.510 4.469 3.960 -0.001 0.000 0.301 115 G C -0.723 174.187 174.900 0.016 0.000 1.349 115 G CA 0.010 45.108 45.100 -0.005 0.000 0.792 115 G HN 0.617 nan 8.290 nan 0.000 0.481 116 T N -1.316 113.207 114.554 -0.051 0.000 2.726 116 T HA 0.271 4.620 4.350 -0.001 0.000 0.294 116 T C 1.356 176.041 174.700 -0.025 0.000 1.013 116 T CA 0.401 62.483 62.100 -0.029 0.000 0.996 116 T CB 1.134 69.980 68.868 -0.036 0.000 1.016 116 T HN 0.534 nan 8.240 nan 0.000 0.529 117 K N 0.526 120.914 120.400 -0.019 0.000 2.032 117 K HA -0.076 4.243 4.320 -0.001 0.000 0.209 117 K C 2.684 179.270 176.600 -0.023 0.000 1.048 117 K CA 1.408 57.684 56.287 -0.019 0.000 0.927 117 K CB -0.713 31.786 32.500 -0.001 0.000 0.712 117 K HN 0.705 nan 8.250 nan 0.000 0.441 118 A N 0.822 123.635 122.820 -0.011 0.000 1.877 118 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 118 A C 2.268 179.843 177.584 -0.014 0.000 1.186 118 A CA 2.148 54.178 52.037 -0.011 0.000 0.620 118 A CB -1.048 17.954 19.000 0.005 0.000 0.822 118 A HN 0.267 nan 8.150 nan 0.000 0.443 119 T N 0.523 115.076 114.554 -0.002 0.000 2.674 119 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 119 T C 1.818 176.523 174.700 0.007 0.000 1.039 119 T CA 1.559 63.672 62.100 0.022 0.000 1.150 119 T CB -0.313 68.588 68.868 0.055 0.000 0.864 119 T HN 0.301 nan 8.240 nan 0.000 0.427 120 I N 1.203 121.752 120.570 -0.035 0.000 2.226 120 I HA -0.137 4.033 4.170 -0.001 0.000 0.245 120 I C 2.561 178.557 176.117 -0.202 0.000 1.100 120 I CA 1.407 62.629 61.300 -0.131 0.000 1.374 120 I CB -1.337 36.579 38.000 -0.140 0.000 1.057 120 I HN 0.298 nan 8.210 nan 0.000 0.413 121 Q N 0.847 120.574 119.800 -0.122 0.000 2.226 121 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 121 Q C 2.281 178.233 176.000 -0.080 0.000 0.975 121 Q CA 1.993 57.736 55.803 -0.101 0.000 0.866 121 Q CB 0.003 28.708 28.738 -0.055 0.000 0.915 121 Q HN 0.619 nan 8.270 nan 0.000 0.440 122 S N -0.725 114.938 115.700 -0.062 0.000 2.496 122 S HA -0.028 4.442 4.470 -0.001 0.000 0.224 122 S C 0.748 175.322 174.600 -0.044 0.000 0.996 122 S CA 0.521 58.694 58.200 -0.045 0.000 0.927 122 S CB 0.056 63.235 63.200 -0.035 0.000 0.774 122 S HN 0.488 nan 8.310 nan 0.000 0.524 123 N N 0.644 119.308 118.700 -0.059 0.000 2.753 123 N HA -0.214 4.525 4.740 -0.001 0.000 0.251 123 N C 0.931 176.440 175.510 -0.002 0.000 1.097 123 N CA 0.876 53.908 53.050 -0.031 0.000 0.786 123 N CB -1.672 36.807 38.487 -0.012 0.000 1.137 123 N HN 0.658 nan 8.380 nan 0.000 0.566 124 A N -0.361 122.443 122.820 -0.027 0.000 1.917 124 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 124 A C 1.890 179.403 177.584 -0.119 0.000 1.182 124 A CA 1.722 53.700 52.037 -0.097 0.000 0.633 124 A CB -0.620 18.276 19.000 -0.174 0.000 0.819 124 A HN 0.480 nan 8.150 nan 0.000 0.448 125 Y N 0.089 120.374 120.300 -0.026 0.000 2.220 125 Y HA -0.136 4.414 4.550 -0.001 0.000 0.291 125 Y C 2.280 178.179 175.900 -0.000 0.000 1.129 125 Y CA 1.481 59.569 58.100 -0.019 0.000 1.161 125 Y CB -0.243 38.205 38.460 -0.020 0.000 0.997 125 Y HN 0.342 nan 8.280 nan 0.000 0.522 126 D N -0.463 120.042 120.400 0.177 0.000 2.117 126 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 126 D C 1.735 178.090 176.300 0.092 0.000 0.987 126 D CA 1.258 55.341 54.000 0.139 0.000 0.829 126 D CB -0.353 40.547 40.800 0.167 0.000 0.961 126 D HN 0.218 nan 8.370 nan 0.000 0.460 127 N N 0.580 119.315 118.700 0.058 0.000 2.058 127 N HA -0.106 4.634 4.740 -0.001 0.000 0.191 127 N C 1.766 177.295 175.510 0.032 0.000 1.037 127 N CA 1.473 54.544 53.050 0.035 0.000 0.848 127 N CB -0.616 37.876 38.487 0.008 0.000 1.021 127 N HN 0.155 nan 8.380 nan 0.000 0.422 128 A N 0.743 123.568 122.820 0.009 0.000 1.940 128 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 128 A C 2.214 179.833 177.584 0.058 0.000 1.176 128 A CA 1.046 53.085 52.037 0.005 0.000 0.631 128 A CB -0.604 18.363 19.000 -0.054 0.000 0.814 128 A HN 0.160 nan 8.150 nan 0.000 0.446 129 L N -0.360 120.913 121.223 0.084 0.000 2.056 129 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 129 L C 2.342 179.341 176.870 0.215 0.000 1.078 129 L CA 1.986 56.909 54.840 0.138 0.000 0.749 129 L CB -0.560 41.544 42.059 0.076 0.000 0.901 129 L HN 0.336 nan 8.230 nan 0.000 0.433 130 K N -0.616 119.866 120.400 0.137 0.000 2.097 130 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 130 K C 1.866 178.514 176.600 0.080 0.000 1.049 130 K CA 1.409 57.762 56.287 0.110 0.000 0.933 130 K CB -0.154 32.391 32.500 0.075 0.000 0.717 130 K HN 0.528 nan 8.250 nan 0.000 0.442 131 Q N 0.324 120.165 119.800 0.067 0.000 2.488 131 Q HA -0.127 4.213 4.340 -0.001 0.000 0.211 131 Q C 1.020 177.049 176.000 0.048 0.000 0.967 131 Q CA 0.944 56.773 55.803 0.043 0.000 0.926 131 Q CB 0.251 29.006 28.738 0.029 0.000 0.992 131 Q HN 0.207 nan 8.270 nan 0.000 0.506 132 Q N -0.502 119.353 119.800 0.092 0.000 2.282 132 Q HA 0.191 4.531 4.340 -0.001 0.000 0.206 132 Q C 0.982 176.966 176.000 -0.027 0.000 0.878 132 Q CA 0.826 56.682 55.803 0.089 0.000 0.944 132 Q CB 1.522 30.397 28.738 0.228 0.000 1.100 132 Q HN 0.626 nan 8.270 nan 0.000 0.509 133 G N 0.093 108.875 108.800 -0.030 0.000 2.278 133 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.210 133 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.210 133 G C -0.210 174.575 174.900 -0.190 0.000 1.000 133 G CA -0.462 44.548 45.100 -0.150 0.000 0.635 133 G HN 0.268 nan 8.290 nan 0.000 0.495 134 Y N 0.770 121.075 120.300 0.008 0.000 2.610 134 Y HA 0.449 4.999 4.550 -0.001 0.000 0.332 134 Y C 1.828 177.731 175.900 0.004 0.000 1.201 134 Y CA 0.763 58.866 58.100 0.005 0.000 1.465 134 Y CB 0.538 39.003 38.460 0.009 0.000 1.283 134 Y HN 0.115 nan 8.280 nan 0.000 0.563 135 L N 1.044 122.340 121.223 0.120 0.000 2.749 135 L HA 0.218 4.557 4.340 -0.001 0.000 0.242 135 L C 0.634 177.538 176.870 0.058 0.000 1.103 135 L CA 0.001 54.880 54.840 0.065 0.000 0.906 135 L CB 0.136 42.209 42.059 0.024 0.000 1.228 135 L HN 0.498 nan 8.230 nan 0.000 0.517 136 N N 1.878 120.623 118.700 0.075 0.000 3.234 136 N HA 0.379 5.118 4.740 -0.001 0.000 0.272 136 N C -1.012 174.511 175.510 0.021 0.000 1.254 136 N CA -0.034 53.036 53.050 0.034 0.000 1.087 136 N CB 0.202 38.705 38.487 0.027 0.000 1.356 136 N HN 0.158 nan 8.380 nan 0.000 0.511 137 I N 0.486 121.065 120.570 0.014 0.000 2.433 137 I HA 0.324 4.494 4.170 -0.001 0.000 0.292 137 I C -0.072 176.017 176.117 -0.047 0.000 1.001 137 I CA -0.519 60.779 61.300 -0.003 0.000 1.119 137 I CB 1.797 39.821 38.000 0.040 0.000 1.289 137 I HN 0.025 nan 8.210 nan 0.000 0.438 138 S N 4.267 119.926 115.700 -0.068 0.000 2.548 138 S HA 0.555 5.025 4.470 -0.001 0.000 0.286 138 S C -1.013 173.545 174.600 -0.070 0.000 1.098 138 S CA -0.731 57.389 58.200 -0.133 0.000 0.930 138 S CB 1.521 64.654 63.200 -0.112 0.000 1.070 138 S HN 0.704 nan 8.310 nan 0.000 0.480 139 H N 0.731 119.796 119.070 -0.009 0.000 2.690 139 H HA 0.759 5.315 4.556 -0.001 0.000 0.368 139 H C -1.735 173.591 175.328 -0.005 0.000 1.150 139 H CA -1.093 54.949 56.048 -0.010 0.000 1.174 139 H CB 1.290 31.053 29.762 0.002 0.000 1.684 139 H HN 0.404 nan 8.280 nan 0.000 0.538 140 L N 2.293 123.620 121.223 0.173 0.000 2.441 140 L HA 0.434 4.773 4.340 -0.001 0.000 0.270 140 L C -0.386 176.468 176.870 -0.026 0.000 0.973 140 L CA -0.863 54.024 54.840 0.079 0.000 0.842 140 L CB 1.767 43.862 42.059 0.061 0.000 1.239 140 L HN 0.909 nan 8.230 nan 0.000 0.406 141 A N 1.866 124.652 122.820 -0.058 0.000 2.539 141 A HA 0.387 4.706 4.320 -0.001 0.000 0.306 141 A C 0.724 178.070 177.584 -0.397 0.000 1.392 141 A CA -0.183 51.779 52.037 -0.125 0.000 1.060 141 A CB -0.456 18.509 19.000 -0.059 0.000 1.134 141 A HN 0.661 nan 8.150 nan 0.000 0.542 142 T N 0.401 114.605 114.554 -0.584 0.000 3.389 142 T HA 0.186 4.535 4.350 -0.001 0.000 0.238 142 T C 1.294 175.457 174.700 -0.895 0.000 1.178 142 T CA 0.228 61.437 62.100 -1.485 0.000 1.117 142 T CB 0.286 68.074 68.868 -1.800 0.000 1.177 142 T HN 0.569 nan 8.240 nan 0.000 0.653 143 S N 1.658 117.089 115.700 -0.448 0.000 2.380 143 S HA -0.180 4.290 4.470 -0.001 0.000 0.229 143 S C 1.802 176.417 174.600 0.025 0.000 1.050 143 S CA 1.551 59.699 58.200 -0.087 0.000 1.100 143 S CB -0.562 62.652 63.200 0.024 0.000 0.984 143 S HN 0.745 nan 8.310 nan 0.000 0.434 144 L N 0.420 121.723 121.223 0.132 0.000 2.353 144 L HA -0.052 4.288 4.340 -0.001 0.000 0.220 144 L C 2.127 179.178 176.870 0.302 0.000 1.133 144 L CA 0.876 55.846 54.840 0.217 0.000 0.798 144 L CB -0.620 41.596 42.059 0.262 0.000 0.922 144 L HN 0.413 nan 8.230 nan 0.000 0.445 145 F N -0.861 119.114 119.950 0.042 0.000 2.202 145 F HA -0.252 4.274 4.527 -0.002 0.000 0.301 145 F C 2.405 178.275 175.800 0.116 0.000 1.082 145 F CA 0.548 58.548 58.000 0.000 0.000 1.313 145 F CB -0.108 38.737 39.000 -0.258 0.000 1.024 145 F HN -0.077 nan 8.300 nan 0.000 0.495 146 V N 1.261 121.356 119.914 0.302 0.000 2.244 146 V HA -0.205 3.914 4.120 -0.001 0.000 0.244 146 V C -0.396 175.774 176.094 0.127 0.000 1.042 146 V CA 1.982 64.332 62.300 0.083 0.000 1.006 146 V CB -1.851 29.879 31.823 -0.155 0.000 0.641 146 V HN 0.142 nan 8.190 nan 0.000 0.446 147 P HA -0.148 nan 4.420 nan 0.000 0.218 147 P C 1.945 179.317 177.300 0.119 0.000 1.149 147 P CA 1.503 64.667 63.100 0.108 0.000 0.817 147 P CB 0.021 31.770 31.700 0.082 0.000 0.785 148 L N -0.779 120.523 121.223 0.131 0.000 2.017 148 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 148 L C 2.828 179.749 176.870 0.086 0.000 1.073 148 L CA 1.408 56.305 54.840 0.096 0.000 0.745 148 L CB -0.698 41.419 42.059 0.097 0.000 0.894 148 L HN -0.147 nan 8.230 nan 0.000 0.432 149 I N -0.835 119.817 120.570 0.136 0.000 2.315 149 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 149 I C 2.466 178.690 176.117 0.178 0.000 1.117 149 I CA 0.926 62.306 61.300 0.132 0.000 1.404 149 I CB -0.368 37.771 38.000 0.231 0.000 1.071 149 I HN 0.269 nan 8.210 nan 0.000 0.419 150 E N 0.861 121.223 120.200 0.270 0.000 2.160 150 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 150 E C 1.429 178.110 176.600 0.136 0.000 0.991 150 E CA 1.008 57.565 56.400 0.261 0.000 0.810 150 E CB -0.105 29.733 29.700 0.229 0.000 0.742 150 E HN 0.482 nan 8.360 nan 0.000 0.466 151 E N -0.036 120.217 120.200 0.088 0.000 2.444 151 E HA 0.092 4.441 4.350 -0.001 0.000 0.191 151 E C 0.099 176.705 176.600 0.009 0.000 1.041 151 E CA -0.155 56.266 56.400 0.036 0.000 0.883 151 E CB 0.472 30.189 29.700 0.029 0.000 1.024 151 E HN -0.041 nan 8.360 nan 0.000 0.470 152 S N 0.273 115.977 115.700 0.006 0.000 3.561 152 S HA -0.197 4.272 4.470 -0.001 0.000 0.318 152 S C 0.294 174.870 174.600 -0.040 0.000 1.181 152 S CA 0.256 58.433 58.200 -0.038 0.000 0.916 152 S CB -1.289 61.881 63.200 -0.050 0.000 0.966 152 S HN 0.195 nan 8.310 nan 0.000 0.550 153 I N 2.057 122.613 120.570 -0.023 0.000 2.227 153 I HA 0.177 4.347 4.170 -0.001 0.000 0.297 153 I C 0.980 177.065 176.117 -0.053 0.000 1.173 153 I CA 0.624 61.907 61.300 -0.029 0.000 1.356 153 I CB -0.078 37.915 38.000 -0.011 0.000 1.485 153 I HN 0.324 nan 8.210 nan 0.000 0.604 154 L N 3.918 125.101 121.223 -0.066 0.000 2.728 154 L HA 0.457 4.796 4.340 -0.001 0.000 0.238 154 L C 0.596 177.425 176.870 -0.069 0.000 1.143 154 L CA 0.011 54.799 54.840 -0.087 0.000 0.937 154 L CB -0.027 41.970 42.059 -0.103 0.000 1.225 154 L HN 0.514 nan 8.230 nan 0.000 0.507 155 E N -0.433 119.737 120.200 -0.050 0.000 2.422 155 E HA 0.529 4.878 4.350 -0.001 0.000 0.280 155 E C -0.851 175.735 176.600 -0.023 0.000 1.091 155 E CA -0.107 56.274 56.400 -0.032 0.000 0.849 155 E CB 2.094 31.776 29.700 -0.029 0.000 1.353 155 E HN 0.008 nan 8.360 nan 0.000 0.449 156 G N 1.423 110.216 108.800 -0.011 0.000 2.603 156 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.686 156 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.686 156 G C 0.230 175.131 174.900 0.001 0.000 1.286 156 G CA 0.084 45.179 45.100 -0.008 0.000 0.871 156 G HN 0.658 nan 8.290 nan 0.000 0.568 157 E N -0.767 119.433 120.200 -0.001 0.000 2.268 157 E HA -0.051 4.299 4.350 -0.001 0.000 0.195 157 E C 2.510 179.114 176.600 0.006 0.000 0.995 157 E CA 1.300 57.703 56.400 0.005 0.000 0.836 157 E CB -0.057 29.639 29.700 -0.006 0.000 0.763 157 E HN 0.470 nan 8.360 nan 0.000 0.491 158 L N 0.762 121.984 121.223 -0.001 0.000 2.005 158 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 158 L C 2.202 179.078 176.870 0.010 0.000 1.072 158 L CA 1.411 56.250 54.840 -0.001 0.000 0.744 158 L CB -0.798 41.257 42.059 -0.006 0.000 0.895 158 L HN 0.295 nan 8.230 nan 0.000 0.433 159 L N -0.242 120.981 121.223 -0.001 0.000 2.017 159 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 159 L C 2.480 179.357 176.870 0.012 0.000 1.073 159 L CA 2.177 57.006 54.840 -0.018 0.000 0.745 159 L CB -0.926 41.098 42.059 -0.058 0.000 0.894 159 L HN 0.453 nan 8.230 nan 0.000 0.432 160 E N -0.663 119.562 120.200 0.042 0.000 2.085 160 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 160 E C 1.963 178.646 176.600 0.137 0.000 0.994 160 E CA 2.233 58.698 56.400 0.109 0.000 0.801 160 E CB -0.543 29.218 29.700 0.102 0.000 0.743 160 E HN 0.580 nan 8.360 nan 0.000 0.453 161 T N -0.633 113.972 114.554 0.085 0.000 2.951 161 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 161 T C 1.990 176.750 174.700 0.099 0.000 1.073 161 T CA 1.027 63.181 62.100 0.091 0.000 1.134 161 T CB -0.636 68.249 68.868 0.028 0.000 0.884 161 T HN 0.338 nan 8.240 nan 0.000 0.479 162 C N 1.267 120.614 119.300 0.078 0.000 2.466 162 C HA 0.121 4.580 4.460 -0.001 0.000 0.278 162 C C 2.685 177.745 174.990 0.116 0.000 1.288 162 C CA 0.359 59.438 59.018 0.103 0.000 1.722 162 C CB -1.176 26.691 27.740 0.211 0.000 2.017 162 C HN 0.524 nan 8.230 nan 0.000 0.488 163 M N -0.511 119.121 119.600 0.053 0.000 2.117 163 M HA -0.153 4.326 4.480 -0.001 0.000 0.262 163 M C 2.064 178.039 176.300 -0.542 0.000 1.065 163 M CA 2.102 57.198 55.300 -0.341 0.000 1.114 163 M CB -0.905 31.494 32.600 -0.334 0.000 1.361 163 M HN 0.583 nan 8.290 nan 0.000 0.408 164 H N -0.459 118.506 119.070 -0.176 0.000 2.387 164 H HA -0.213 4.342 4.556 -0.001 0.000 0.299 164 H C 1.879 177.165 175.328 -0.070 0.000 1.090 164 H CA 2.028 58.071 56.048 -0.008 0.000 1.332 164 H CB -0.137 29.718 29.762 0.154 0.000 1.386 164 H HN 0.383 nan 8.280 nan 0.000 0.516 165 Y N -0.145 120.055 120.300 -0.168 0.000 2.128 165 Y HA -0.310 4.239 4.550 -0.002 0.000 0.284 165 Y C 1.582 177.232 175.900 -0.417 0.000 1.154 165 Y CA 1.995 59.912 58.100 -0.305 0.000 1.149 165 Y CB -0.761 37.436 38.460 -0.438 0.000 0.976 165 Y HN 0.320 nan 8.280 nan 0.000 0.505 166 Y N -1.720 118.296 120.300 -0.472 0.000 2.286 166 Y HA -0.120 4.431 4.550 0.001 0.000 0.293 166 Y C 2.178 177.865 175.900 -0.355 0.000 1.124 166 Y CA 1.284 59.035 58.100 -0.581 0.000 1.178 166 Y CB -0.392 37.635 38.460 -0.722 0.000 1.010 166 Y HN 0.070 nan 8.280 nan 0.000 0.536 167 F N -1.243 118.583 119.950 -0.207 0.000 2.270 167 F HA -0.155 4.371 4.527 -0.001 0.000 0.295 167 F C 2.323 178.026 175.800 -0.163 0.000 1.087 167 F CA 0.600 58.471 58.000 -0.215 0.000 1.365 167 F CB -0.573 38.089 39.000 -0.564 0.000 1.056 167 F HN -0.132 nan 8.300 nan 0.000 0.506 168 T N 0.939 115.413 114.554 -0.134 0.000 2.680 168 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 168 T C -0.635 174.036 174.700 -0.048 0.000 1.033 168 T CA 1.604 63.595 62.100 -0.182 0.000 1.152 168 T CB -1.322 67.281 68.868 -0.441 0.000 0.859 168 T HN 0.137 nan 8.240 nan 0.000 0.452 169 P HA 0.129 nan 4.420 nan 0.000 0.233 169 P C 0.153 177.467 177.300 0.024 0.000 1.167 169 P CA 0.019 63.100 63.100 -0.032 0.000 0.770 169 P CB -0.084 31.566 31.700 -0.083 0.000 0.837 170 L N 0.919 122.188 121.223 0.077 0.000 2.660 170 L HA -0.094 4.245 4.340 -0.001 0.000 0.272 170 L C 1.703 178.619 176.870 0.076 0.000 1.194 170 L CA 0.936 55.836 54.840 0.099 0.000 0.945 170 L CB -0.615 41.555 42.059 0.184 0.000 1.212 170 L HN 0.056 nan 8.230 nan 0.000 0.490 171 E N 3.715 123.935 120.200 0.033 0.000 2.016 171 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 171 E C 0.428 177.035 176.600 0.011 0.000 0.985 171 E CA 0.699 57.112 56.400 0.022 0.000 0.802 171 E CB 0.207 29.906 29.700 -0.002 0.000 0.762 171 E HN 0.621 nan 8.360 nan 0.000 0.448 172 I N -0.099 120.458 120.570 -0.021 0.000 2.428 172 I HA 0.241 4.410 4.170 -0.001 0.000 0.296 172 I C -0.519 175.534 176.117 -0.107 0.000 0.985 172 I CA -0.904 60.363 61.300 -0.055 0.000 1.260 172 I CB 1.144 39.106 38.000 -0.064 0.000 1.389 172 I HN -0.107 nan 8.210 nan 0.000 0.484 173 L N 8.601 129.724 121.223 -0.166 0.000 2.342 173 L HA 0.527 4.867 4.340 -0.001 0.000 0.285 173 L C -2.159 174.535 176.870 -0.293 0.000 1.095 173 L CA -1.746 52.911 54.840 -0.305 0.000 0.843 173 L CB -0.375 41.441 42.059 -0.405 0.000 1.201 173 L HN 0.578 nan 8.230 nan 0.000 0.445 174 P HA 0.024 nan 4.420 nan 0.000 0.268 174 P C -0.358 176.740 177.300 -0.336 0.000 1.205 174 P CA 0.104 62.984 63.100 -0.367 0.000 0.771 174 P CB 0.993 32.391 31.700 -0.503 0.000 0.858 175 E N 0.468 120.534 120.200 -0.224 0.000 2.413 175 E HA 0.126 4.475 4.350 -0.001 0.000 0.203 175 E C -0.251 176.256 176.600 -0.155 0.000 0.957 175 E CA 0.241 56.543 56.400 -0.163 0.000 0.950 175 E CB 0.680 30.321 29.700 -0.098 0.000 0.957 175 E HN 0.221 nan 8.360 nan 0.000 0.497 176 V N 1.929 121.740 119.914 -0.172 0.000 2.577 176 V HA 0.402 4.521 4.120 -0.001 0.000 0.303 176 V C -0.638 175.343 176.094 -0.187 0.000 1.042 176 V CA -0.611 61.597 62.300 -0.152 0.000 0.872 176 V CB 1.964 33.713 31.823 -0.124 0.000 0.998 176 V HN 0.061 nan 8.190 nan 0.000 0.423 177 I N 5.392 125.862 120.570 -0.167 0.000 2.418 177 I HA 0.494 4.663 4.170 -0.001 0.000 0.287 177 I C -0.599 175.465 176.117 -0.089 0.000 1.008 177 I CA -0.396 60.810 61.300 -0.156 0.000 1.104 177 I CB 1.935 39.824 38.000 -0.184 0.000 1.264 177 I HN 0.449 nan 8.210 nan 0.000 0.438 178 I N 6.876 127.381 120.570 -0.108 0.000 2.315 178 I HA 0.229 4.399 4.170 -0.001 0.000 0.291 178 I C 0.108 176.182 176.117 -0.072 0.000 1.006 178 I CA -0.554 60.668 61.300 -0.129 0.000 1.265 178 I CB 1.058 38.886 38.000 -0.286 0.000 1.387 178 I HN 0.380 nan 8.210 nan 0.000 0.475 179 L N 6.920 128.144 121.223 0.002 0.000 2.437 179 L HA 0.204 4.543 4.340 -0.001 0.000 0.243 179 L C 1.310 178.134 176.870 -0.077 0.000 1.346 179 L CA -0.195 54.711 54.840 0.110 0.000 1.233 179 L CB -0.400 41.724 42.059 0.108 0.000 1.436 179 L HN 0.795 nan 8.230 nan 0.000 0.416 180 G N 0.656 109.335 108.800 -0.201 0.000 3.392 180 G HA2 0.210 4.170 3.960 -0.001 0.000 0.247 180 G HA3 0.210 4.170 3.960 -0.001 0.000 0.247 180 G C -0.199 174.529 174.900 -0.288 0.000 1.161 180 G CA -0.056 44.871 45.100 -0.289 0.000 1.739 180 G HN 0.571 nan 8.290 nan 0.000 0.619 181 C N 0.112 119.143 119.300 -0.449 0.000 3.181 181 C HA 0.455 4.914 4.460 -0.001 0.000 0.362 181 C C 1.791 176.570 174.990 -0.351 0.000 1.125 181 C CA 0.158 58.823 59.018 -0.588 0.000 1.265 181 C CB 0.781 27.671 27.740 -1.416 0.000 1.632 181 C HN 0.544 nan 8.230 nan 0.000 0.525 182 T N 0.689 115.170 114.554 -0.121 0.000 2.897 182 T HA -0.171 4.179 4.350 -0.001 0.000 0.271 182 T C 1.072 175.884 174.700 0.186 0.000 1.084 182 T CA 2.174 64.282 62.100 0.012 0.000 1.123 182 T CB -0.397 68.450 68.868 -0.036 0.000 0.865 182 T HN 0.902 nan 8.240 nan 0.000 0.496 183 H N 0.018 119.133 119.070 0.075 0.000 2.465 183 H HA 0.363 4.919 4.556 -0.001 0.000 0.289 183 H C 1.746 177.310 175.328 0.393 0.000 1.022 183 H CA 0.066 56.324 56.048 0.350 0.000 1.340 183 H CB -0.596 29.398 29.762 0.386 0.000 1.437 183 H HN 0.463 nan 8.280 nan 0.000 0.539 184 F N 0.630 120.702 119.950 0.203 0.000 2.250 184 F HA -0.113 4.413 4.527 -0.000 0.000 0.301 184 F C -0.581 175.242 175.800 0.038 0.000 1.077 184 F CA 0.107 58.170 58.000 0.105 0.000 1.348 184 F CB -1.186 37.883 39.000 0.116 0.000 1.040 184 F HN 0.247 nan 8.300 nan 0.000 0.509 185 P HA -0.171 nan 4.420 nan 0.000 0.218 185 P C 1.422 178.782 177.300 0.101 0.000 1.148 185 P CA 1.118 64.287 63.100 0.115 0.000 0.822 185 P CB -0.035 31.678 31.700 0.023 0.000 0.784 186 L N -1.046 120.203 121.223 0.043 0.000 2.362 186 L HA -0.069 4.270 4.340 -0.001 0.000 0.219 186 L C 1.830 178.663 176.870 -0.062 0.000 1.134 186 L CA 1.514 56.308 54.840 -0.076 0.000 0.807 186 L CB -0.980 40.925 42.059 -0.258 0.000 0.927 186 L HN 0.102 nan 8.230 nan 0.000 0.447 187 I N -5.505 115.044 120.570 -0.035 0.000 3.833 187 I HA 0.437 4.606 4.170 -0.001 0.000 0.328 187 I C 1.710 177.814 176.117 -0.022 0.000 1.554 187 I CA -0.041 61.211 61.300 -0.081 0.000 1.116 187 I CB -0.184 37.680 38.000 -0.226 0.000 1.182 187 I HN -0.077 nan 8.210 nan 0.000 0.459 188 A N 1.223 124.068 122.820 0.041 0.000 1.865 188 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 188 A C 2.273 179.906 177.584 0.081 0.000 1.191 188 A CA 2.009 54.096 52.037 0.083 0.000 0.623 188 A CB -0.484 18.584 19.000 0.114 0.000 0.826 188 A HN 0.511 nan 8.150 nan 0.000 0.444 189 Q N -0.140 119.697 119.800 0.061 0.000 2.077 189 Q HA -0.174 4.166 4.340 -0.001 0.000 0.206 189 Q C 2.106 178.153 176.000 0.078 0.000 0.989 189 Q CA 1.949 57.789 55.803 0.062 0.000 0.853 189 Q CB -0.168 28.593 28.738 0.038 0.000 0.907 189 Q HN 0.487 nan 8.270 nan 0.000 0.418 190 K N -0.041 120.393 120.400 0.057 0.000 2.097 190 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 190 K C 2.074 178.770 176.600 0.159 0.000 1.049 190 K CA 0.995 57.328 56.287 0.077 0.000 0.933 190 K CB -0.322 32.183 32.500 0.009 0.000 0.717 190 K HN 0.334 nan 8.250 nan 0.000 0.442 191 I N 0.976 121.641 120.570 0.157 0.000 2.315 191 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 191 I C 2.049 178.394 176.117 0.379 0.000 1.117 191 I CA 1.133 62.610 61.300 0.296 0.000 1.404 191 I CB -0.222 37.929 38.000 0.250 0.000 1.071 191 I HN 0.227 nan 8.210 nan 0.000 0.419 192 E N 0.926 121.276 120.200 0.251 0.000 2.051 192 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 192 E C 2.330 179.088 176.600 0.264 0.000 0.991 192 E CA 1.252 57.790 56.400 0.230 0.000 0.799 192 E CB -0.372 29.410 29.700 0.137 0.000 0.748 192 E HN 0.567 nan 8.360 nan 0.000 0.449 193 G N 0.587 109.517 108.800 0.217 0.000 2.442 193 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.219 193 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.219 193 G C 1.341 176.383 174.900 0.236 0.000 1.141 193 G CA 0.908 46.120 45.100 0.187 0.000 0.763 193 G HN 0.253 nan 8.290 nan 0.000 0.554 194 Y N 0.909 121.325 120.300 0.193 0.000 2.036 194 Y HA -0.173 4.376 4.550 -0.002 0.000 0.273 194 Y C 2.503 178.516 175.900 0.189 0.000 1.135 194 Y CA 2.090 60.297 58.100 0.178 0.000 1.106 194 Y CB -0.535 37.973 38.460 0.081 0.000 0.976 194 Y HN 0.170 nan 8.280 nan 0.000 0.483 195 F N -0.438 119.749 119.950 0.396 0.000 2.171 195 F HA -0.277 4.250 4.527 0.000 0.000 0.300 195 F C 2.628 178.618 175.800 0.317 0.000 1.090 195 F CA 1.790 60.007 58.000 0.361 0.000 1.293 195 F CB -0.756 38.335 39.000 0.151 0.000 1.013 195 F HN 0.179 nan 8.300 nan 0.000 0.486 196 M N 0.331 120.150 119.600 0.364 0.000 2.065 196 M HA -0.116 4.364 4.480 -0.001 0.000 0.259 196 M C 2.370 178.761 176.300 0.152 0.000 1.071 196 M CA 2.382 57.818 55.300 0.227 0.000 1.109 196 M CB -0.885 31.812 32.600 0.162 0.000 1.313 196 M HN 0.130 nan 8.290 nan 0.000 0.408 197 G N -1.980 106.867 108.800 0.078 0.000 2.484 197 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.218 197 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.218 197 G C 1.332 176.126 174.900 -0.177 0.000 1.130 197 G CA 0.515 45.587 45.100 -0.046 0.000 0.784 197 G HN 0.578 nan 8.290 nan 0.000 0.543 198 H N -1.187 117.761 119.070 -0.205 0.000 2.551 198 H HA 0.168 4.723 4.556 -0.002 0.000 0.266 198 H C 0.607 175.538 175.328 -0.662 0.000 0.964 198 H CA 0.592 56.355 56.048 -0.476 0.000 1.180 198 H CB 0.399 29.711 29.762 -0.750 0.000 1.408 198 H HN 0.432 nan 8.280 nan 0.000 0.563 199 F N -1.272 118.706 119.950 0.047 0.000 2.838 199 F HA 0.371 4.898 4.527 -0.000 0.000 0.329 199 F C 1.214 177.033 175.800 0.031 0.000 1.116 199 F CA 0.378 58.410 58.000 0.054 0.000 1.155 199 F CB 0.642 39.699 39.000 0.096 0.000 1.106 199 F HN -0.024 nan 8.300 nan 0.000 0.538 200 A N 0.767 123.664 122.820 0.128 0.000 2.860 200 A HA -0.255 4.064 4.320 -0.001 0.000 0.267 200 A C 0.165 177.810 177.584 0.103 0.000 1.421 200 A CA 0.348 52.432 52.037 0.078 0.000 0.831 200 A CB -2.510 16.518 19.000 0.047 0.000 1.041 200 A HN 0.338 nan 8.150 nan 0.000 0.623 201 L N 0.030 121.341 121.223 0.146 0.000 2.433 201 L HA 0.151 4.490 4.340 -0.001 0.000 0.275 201 L C -0.050 176.867 176.870 0.078 0.000 1.128 201 L CA -1.007 53.901 54.840 0.112 0.000 0.875 201 L CB 0.217 42.353 42.059 0.128 0.000 1.171 201 L HN 0.287 nan 8.230 nan 0.000 0.463 202 P HA -0.115 nan 4.420 nan 0.000 0.216 202 P C 0.734 178.058 177.300 0.040 0.000 1.153 202 P CA 1.032 64.156 63.100 0.041 0.000 0.848 202 P CB 0.237 31.955 31.700 0.031 0.000 0.787 203 T N 1.276 115.852 114.554 0.037 0.000 2.859 203 T HA 0.441 4.791 4.350 -0.001 0.000 0.281 203 T C -2.657 172.065 174.700 0.037 0.000 1.005 203 T CA -2.522 59.596 62.100 0.031 0.000 1.025 203 T CB 1.194 70.074 68.868 0.019 0.000 0.977 203 T HN -0.083 nan 8.240 nan 0.000 0.458 204 P HA 0.408 nan 4.420 nan 0.000 0.284 204 P C -2.705 174.599 177.300 0.005 0.000 1.253 204 P CA -1.587 61.541 63.100 0.047 0.000 0.800 204 P CB -0.047 31.690 31.700 0.062 0.000 0.961 205 P HA 0.031 nan 4.420 nan 0.000 0.269 205 P C -0.257 177.003 177.300 -0.066 0.000 1.211 205 P CA -0.092 62.945 63.100 -0.105 0.000 0.781 205 P CB 0.198 31.750 31.700 -0.247 0.000 0.877 206 L N 2.849 124.031 121.223 -0.070 0.000 2.319 206 L HA 0.248 4.587 4.340 -0.001 0.000 0.280 206 L C -0.935 175.912 176.870 -0.039 0.000 1.099 206 L CA 0.334 55.152 54.840 -0.036 0.000 0.828 206 L CB -0.364 41.677 42.059 -0.029 0.000 1.150 206 L HN 0.159 nan 8.230 nan 0.000 0.442 207 L N 6.283 127.506 121.223 0.001 0.000 2.322 207 L HA 0.464 4.803 4.340 -0.001 0.000 0.281 207 L C -0.580 176.320 176.870 0.051 0.000 1.014 207 L CA -0.813 54.040 54.840 0.021 0.000 0.815 207 L CB 1.679 43.772 42.059 0.057 0.000 1.247 207 L HN 0.437 nan 8.230 nan 0.000 0.421 208 I N 3.003 123.597 120.570 0.040 0.000 2.304 208 I HA 0.175 4.344 4.170 -0.001 0.000 0.291 208 I C 0.226 176.412 176.117 0.114 0.000 1.018 208 I CA -0.188 61.153 61.300 0.069 0.000 1.260 208 I CB 0.787 38.805 38.000 0.030 0.000 1.390 208 I HN 0.545 nan 8.210 nan 0.000 0.475 209 H N 5.925 125.031 119.070 0.060 0.000 2.705 209 H HA 0.230 4.786 4.556 -0.001 0.000 0.291 209 H C 0.844 176.221 175.328 0.082 0.000 1.085 209 H CA 0.115 56.210 56.048 0.078 0.000 1.357 209 H CB 1.268 31.079 29.762 0.081 0.000 1.419 209 H HN 0.591 nan 8.280 nan 0.000 0.462 210 S N 3.226 118.958 115.700 0.054 0.000 2.372 210 S HA -0.204 4.266 4.470 -0.001 0.000 0.227 210 S C 2.272 177.001 174.600 0.216 0.000 1.044 210 S CA 1.470 59.735 58.200 0.107 0.000 1.050 210 S CB -0.289 62.929 63.200 0.030 0.000 0.901 210 S HN 0.867 nan 8.310 nan 0.000 0.447 211 G N 1.970 110.980 108.800 0.351 0.000 2.446 211 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 211 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 211 G C 1.061 176.146 174.900 0.308 0.000 1.168 211 G CA 1.224 46.562 45.100 0.396 0.000 0.771 211 G HN 0.411 nan 8.290 nan 0.000 0.551 212 D N 1.093 121.687 120.400 0.322 0.000 2.097 212 D HA -0.058 4.581 4.640 -0.001 0.000 0.195 212 D C 2.875 179.268 176.300 0.155 0.000 0.989 212 D CA 1.295 55.366 54.000 0.118 0.000 0.827 212 D CB -0.669 40.143 40.800 0.020 0.000 0.966 212 D HN 0.293 nan 8.370 nan 0.000 0.456 213 A N 1.240 124.169 122.820 0.182 0.000 1.892 213 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 213 A C 2.318 180.007 177.584 0.174 0.000 1.188 213 A CA 1.282 53.412 52.037 0.155 0.000 0.631 213 A CB -0.902 18.181 19.000 0.139 0.000 0.822 213 A HN 0.333 nan 8.150 nan 0.000 0.447 214 I N -0.706 119.973 120.570 0.181 0.000 2.676 214 I HA -0.132 4.037 4.170 -0.001 0.000 0.259 214 I C 1.987 178.246 176.117 0.237 0.000 1.194 214 I CA 0.795 62.224 61.300 0.215 0.000 1.473 214 I CB 0.075 38.177 38.000 0.171 0.000 1.096 214 I HN 0.159 nan 8.210 nan 0.000 0.443 215 V N 1.195 121.225 119.914 0.194 0.000 2.283 215 V HA -0.246 3.873 4.120 -0.001 0.000 0.243 215 V C 2.267 178.460 176.094 0.164 0.000 1.039 215 V CA 2.062 64.469 62.300 0.178 0.000 1.016 215 V CB -0.636 31.274 31.823 0.145 0.000 0.650 215 V HN 0.440 nan 8.190 nan 0.000 0.449 216 E N -0.684 119.609 120.200 0.155 0.000 2.070 216 E HA -0.308 4.041 4.350 -0.001 0.000 0.197 216 E C 2.150 178.851 176.600 0.168 0.000 1.004 216 E CA 2.091 58.574 56.400 0.139 0.000 0.805 216 E CB -0.359 29.418 29.700 0.130 0.000 0.744 216 E HN 0.718 nan 8.360 nan 0.000 0.451 217 Y N 1.168 121.518 120.300 0.084 0.000 2.145 217 Y HA -0.207 4.343 4.550 -0.001 0.000 0.286 217 Y C 2.015 177.974 175.900 0.097 0.000 1.145 217 Y CA 1.098 59.246 58.100 0.080 0.000 1.148 217 Y CB -0.285 38.218 38.460 0.072 0.000 0.981 217 Y HN -0.021 nan 8.280 nan 0.000 0.507 218 L N 0.485 121.714 121.223 0.009 0.000 2.265 218 L HA -0.174 4.165 4.340 -0.001 0.000 0.215 218 L C 2.338 179.208 176.870 0.000 0.000 1.117 218 L CA 1.512 56.326 54.840 -0.043 0.000 0.782 218 L CB -0.983 41.180 42.059 0.172 0.000 0.914 218 L HN 0.292 nan 8.230 nan 0.000 0.441 219 Q N -1.248 118.583 119.800 0.051 0.000 2.079 219 Q HA -0.197 4.143 4.340 -0.001 0.000 0.200 219 Q C 2.264 178.292 176.000 0.047 0.000 0.974 219 Q CA 1.513 57.373 55.803 0.094 0.000 0.840 219 Q CB 0.055 28.837 28.738 0.073 0.000 0.898 219 Q HN 0.480 nan 8.270 nan 0.000 0.430 220 Q N -0.419 119.367 119.800 -0.024 0.000 2.016 220 Q HA -0.085 4.254 4.340 -0.001 0.000 0.200 220 Q C 1.595 177.559 176.000 -0.060 0.000 0.978 220 Q CA 1.181 56.956 55.803 -0.046 0.000 0.833 220 Q CB 0.102 28.821 28.738 -0.032 0.000 0.895 220 Q HN 0.028 nan 8.270 nan 0.000 0.427 221 K N -0.022 120.274 120.400 -0.172 0.000 2.515 221 K HA -0.079 4.241 4.320 -0.001 0.000 0.196 221 K C -0.484 176.117 176.600 0.002 0.000 1.038 221 K CA 0.123 56.327 56.287 -0.138 0.000 0.967 221 K CB -0.451 31.869 32.500 -0.300 0.000 0.780 221 K HN 0.364 nan 8.250 nan 0.000 0.483 222 Y N 1.233 121.445 120.300 -0.146 0.000 2.783 222 Y HA -0.343 4.206 4.550 -0.001 0.000 0.143 222 Y C 0.551 176.361 175.900 -0.150 0.000 1.735 222 Y CA 0.114 58.132 58.100 -0.137 0.000 1.154 222 Y CB -0.806 37.588 38.460 -0.110 0.000 1.768 222 Y HN 0.407 nan 8.280 nan 0.000 0.305 223 A N 0.392 123.013 122.820 -0.332 0.000 2.822 223 A HA 0.092 4.412 4.320 -0.001 0.000 0.287 223 A C 0.196 177.732 177.584 -0.081 0.000 1.479 223 A CA 1.390 53.217 52.037 -0.350 0.000 0.779 223 A CB -2.301 16.334 19.000 -0.609 0.000 1.022 223 A HN 2.312 nan 8.150 nan 0.000 0.532 233 K N 2.785 123.231 120.400 0.077 0.000 2.219 233 K HA 0.404 4.724 4.320 -0.001 0.000 0.280 233 K C -0.530 176.109 176.600 0.065 0.000 1.104 233 K CA -0.350 55.981 56.287 0.074 0.000 0.925 233 K CB 0.300 32.845 32.500 0.075 0.000 1.261 233 K HN 0.248 nan 8.250 nan 0.000 0.445 234 V N 4.027 123.971 119.914 0.051 0.000 2.465 234 V HA 0.187 4.306 4.120 -0.001 0.000 0.279 234 V C -0.014 176.053 176.094 -0.045 0.000 1.045 234 V CA -0.499 61.776 62.300 -0.041 0.000 0.938 234 V CB 1.185 32.956 31.823 -0.086 0.000 0.986 234 V HN 0.748 nan 8.190 nan 0.000 0.467 235 E N 4.047 124.190 120.200 -0.094 0.000 2.182 235 E HA 0.459 4.809 4.350 -0.001 0.000 0.258 235 E C -1.445 175.081 176.600 -0.124 0.000 0.879 235 E CA -0.606 55.794 56.400 -0.000 0.000 0.754 235 E CB 0.859 30.670 29.700 0.185 0.000 1.162 235 E HN 0.513 nan 8.360 nan 0.000 0.419 236 F N 3.499 123.426 119.950 -0.038 0.000 2.412 236 F HA 0.347 4.874 4.527 -0.001 0.000 0.348 236 F C 0.850 176.513 175.800 -0.228 0.000 1.102 236 F CA -0.032 57.973 58.000 0.008 0.000 1.196 236 F CB 0.754 39.751 39.000 -0.006 0.000 1.144 236 F HN 0.419 nan 8.300 nan 0.000 0.541 237 H N 0.824 120.147 119.070 0.421 0.000 2.949 237 H HA 0.876 5.431 4.556 -0.001 0.000 0.356 237 H C -1.015 174.486 175.328 0.289 0.000 1.212 237 H CA -1.237 55.013 56.048 0.336 0.000 1.136 237 H CB 2.036 31.996 29.762 0.330 0.000 1.869 237 H HN 0.681 nan 8.280 nan 0.000 0.556 238 A N 0.210 123.241 122.820 0.351 0.000 2.599 238 A HA 0.314 4.633 4.320 -0.001 0.000 0.294 238 A C 0.447 178.142 177.584 0.185 0.000 1.055 238 A CA -0.012 52.121 52.037 0.160 0.000 0.683 238 A CB 0.773 19.837 19.000 0.106 0.000 1.278 238 A HN 0.679 nan 8.150 nan 0.000 0.412 239 S N 0.365 116.109 115.700 0.073 0.000 2.470 239 S HA 0.375 4.844 4.470 -0.001 0.000 0.225 239 S C 0.990 175.605 174.600 0.025 0.000 1.006 239 S CA 0.944 59.196 58.200 0.086 0.000 0.934 239 S CB -0.133 63.088 63.200 0.034 0.000 0.778 239 S HN 1.830 nan 8.310 nan 0.000 0.517 240 G N 0.632 109.433 108.800 0.001 0.000 2.820 240 G HA2 0.461 4.420 3.960 -0.001 0.000 0.291 240 G HA3 0.461 4.420 3.960 -0.001 0.000 0.291 240 G C -1.354 173.534 174.900 -0.019 0.000 1.323 240 G CA -0.784 44.304 45.100 -0.020 0.000 1.055 240 G HN 0.198 nan 8.290 nan 0.000 0.520 241 D N -0.851 119.491 120.400 -0.096 0.000 2.662 241 D HA -0.032 4.608 4.640 -0.001 0.000 0.237 241 D C 1.493 177.799 176.300 0.010 0.000 1.154 241 D CA 0.052 53.980 54.000 -0.120 0.000 0.861 241 D CB 0.880 41.452 40.800 -0.380 0.000 1.146 241 D HN -0.009 nan 8.370 nan 0.000 0.518 242 V N 5.357 125.293 119.914 0.037 0.000 2.809 242 V HA -0.174 3.945 4.120 -0.001 0.000 0.256 242 V C 2.055 178.198 176.094 0.082 0.000 1.080 242 V CA 0.603 62.955 62.300 0.086 0.000 1.102 242 V CB -0.518 31.361 31.823 0.094 0.000 0.705 242 V HN 0.661 nan 8.190 nan 0.000 0.475 243 I N -1.083 119.529 120.570 0.070 0.000 2.163 243 I HA -0.148 4.021 4.170 -0.001 0.000 0.240 243 I C 2.339 178.586 176.117 0.216 0.000 1.081 243 I CA 1.521 62.883 61.300 0.102 0.000 1.353 243 I CB -1.138 36.917 38.000 0.092 0.000 1.054 243 I HN 0.386 nan 8.210 nan 0.000 0.407 244 W N 1.195 122.491 121.300 -0.007 0.000 2.363 244 W HA -0.126 4.533 4.660 -0.001 0.000 0.296 244 W C 2.596 179.116 176.519 0.002 0.000 1.212 244 W CA 0.718 58.062 57.345 -0.001 0.000 1.260 244 W CB -1.129 28.336 29.460 0.009 0.000 1.131 244 W HN 0.102 nan 8.180 nan 0.000 0.530 245 L N 0.240 121.604 121.223 0.237 0.000 2.023 245 L HA -0.169 4.170 4.340 -0.001 0.000 0.205 245 L C 2.464 179.393 176.870 0.099 0.000 1.073 245 L CA 2.236 57.175 54.840 0.165 0.000 0.745 245 L CB -0.753 41.400 42.059 0.156 0.000 0.900 245 L HN -0.050 nan 8.230 nan 0.000 0.435 246 E N -0.208 119.968 120.200 -0.041 0.000 2.110 246 E HA -0.313 4.036 4.350 -0.001 0.000 0.193 246 E C 2.321 178.712 176.600 -0.348 0.000 0.988 246 E CA 1.091 57.256 56.400 -0.392 0.000 0.804 246 E CB -0.080 29.371 29.700 -0.414 0.000 0.745 246 E HN 0.376 nan 8.360 nan 0.000 0.458 247 R N 0.016 120.434 120.500 -0.135 0.000 2.094 247 R HA -0.215 4.125 4.340 -0.001 0.000 0.239 247 R C 2.493 178.738 176.300 -0.092 0.000 1.137 247 R CA 1.994 58.033 56.100 -0.100 0.000 0.943 247 R CB -0.084 30.200 30.300 -0.027 0.000 0.850 247 R HN 0.230 nan 8.270 nan 0.000 0.433 248 Q N -0.010 119.788 119.800 -0.003 0.000 2.077 248 Q HA -0.212 4.128 4.340 -0.001 0.000 0.206 248 Q C 2.134 178.193 176.000 0.098 0.000 0.989 248 Q CA 1.903 57.794 55.803 0.147 0.000 0.853 248 Q CB -0.603 28.295 28.738 0.266 0.000 0.907 248 Q HN 0.486 nan 8.270 nan 0.000 0.418 249 A N 1.392 123.992 122.820 -0.367 0.000 1.940 249 A HA -0.301 4.018 4.320 -0.001 0.000 0.221 249 A C 2.142 179.477 177.584 -0.415 0.000 1.190 249 A CA 2.196 53.601 52.037 -1.053 0.000 0.647 249 A CB -0.660 17.353 19.000 -1.645 0.000 0.821 249 A HN 0.384 nan 8.150 nan 0.000 0.457 250 K N -0.608 119.616 120.400 -0.293 0.000 2.089 250 K HA -0.259 4.060 4.320 -0.001 0.000 0.210 250 K C 1.908 178.470 176.600 -0.062 0.000 1.048 250 K CA 2.099 58.288 56.287 -0.163 0.000 0.926 250 K CB -0.135 32.285 32.500 -0.134 0.000 0.714 250 K HN 0.650 nan 8.250 nan 0.000 0.448 251 E N -1.017 119.189 120.200 0.009 0.000 2.051 251 E HA -0.126 4.223 4.350 -0.001 0.000 0.189 251 E C 1.697 178.318 176.600 0.034 0.000 0.979 251 E CA 1.333 57.740 56.400 0.012 0.000 0.803 251 E CB -0.152 29.543 29.700 -0.008 0.000 0.761 251 E HN 0.348 nan 8.360 nan 0.000 0.451 252 W N 0.448 121.724 121.300 -0.040 0.000 2.354 252 W HA -0.105 4.554 4.660 -0.001 0.000 0.315 252 W C 1.772 178.293 176.519 0.002 0.000 1.206 252 W CA 0.426 57.788 57.345 0.030 0.000 1.290 252 W CB -0.753 28.814 29.460 0.178 0.000 1.152 252 W HN 0.071 nan 8.180 nan 0.000 0.489 253 L N 0.392 121.717 121.223 0.169 0.000 2.362 253 L HA -0.045 4.295 4.340 -0.001 0.000 0.219 253 L C 1.027 177.925 176.870 0.046 0.000 1.134 253 L CA 0.941 55.829 54.840 0.079 0.000 0.807 253 L CB -1.647 40.401 42.059 -0.019 0.000 0.927 253 L HN -0.262 nan 8.230 nan 0.000 0.447 254 K N 0.807 121.220 120.400 0.023 0.000 2.504 254 K HA 0.159 4.479 4.320 -0.001 0.000 0.278 254 K C -0.395 176.210 176.600 0.008 0.000 1.025 254 K CA 0.564 56.851 56.287 -0.000 0.000 1.093 254 K CB -0.015 32.473 32.500 -0.020 0.000 0.873 254 K HN -0.007 nan 8.250 nan 0.000 0.483 255 L N 0.000 121.227 121.223 0.006 0.000 2.949 255 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 255 L CA 0.000 54.846 54.840 0.010 0.000 0.813 255 L CB 0.000 42.072 42.059 0.022 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502