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 2fr5_1_D DATA FIRST_RESID 11 DATA SEQUENCE EPEHVQRLLL SSREAKKSAY CPYSRFPVGA ALLTGDGRIF SGCNIENACY DATA SEQUENCE PLGVCAERTA IQKAISEGYK DFRAIAISSD LQEEFISPCG ACRQVMREFG DATA SEQUENCE TDWAVYMTKP DGTFVVRTVQ ELLPASFGPE DLQKIQ 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.604 176.600 0.007 0.000 1.382 11 E CA 0.000 56.436 56.400 0.060 0.000 0.976 11 E CB 0.000 29.745 29.700 0.075 0.000 0.812 12 P HA 0.042 nan 4.420 nan 0.000 0.268 12 P C 0.809 178.061 177.300 -0.079 0.000 1.208 12 P CA 0.099 63.187 63.100 -0.020 0.000 0.777 12 P CB 0.782 32.476 31.700 -0.010 0.000 0.875 13 E N 1.365 121.567 120.200 0.005 0.000 2.085 13 E HA -0.279 4.071 4.350 0.000 0.000 0.194 13 E C 1.783 178.365 176.600 -0.031 0.000 0.994 13 E CA 1.617 58.014 56.400 -0.004 0.000 0.801 13 E CB -0.448 29.272 29.700 0.033 0.000 0.743 13 E HN 0.606 nan 8.360 nan 0.000 0.453 14 H N -0.970 118.069 119.070 -0.053 0.000 2.423 14 H HA -0.023 4.533 4.556 0.000 0.000 0.297 14 H C 1.962 177.196 175.328 -0.158 0.000 1.075 14 H CA 1.435 57.433 56.048 -0.082 0.000 1.342 14 H CB -0.540 29.191 29.762 -0.053 0.000 1.395 14 H HN 0.134 nan 8.280 nan 0.000 0.530 15 V N 1.818 121.272 119.914 -0.766 0.000 2.307 15 V HA -0.240 3.880 4.120 0.000 0.000 0.245 15 V C 2.806 178.654 176.094 -0.410 0.000 1.045 15 V CA 1.919 63.800 62.300 -0.699 0.000 1.024 15 V CB -0.602 30.849 31.823 -0.620 0.000 0.651 15 V HN 0.365 nan 8.190 nan 0.000 0.449 16 Q N -0.236 119.416 119.800 -0.247 0.000 2.112 16 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 16 Q C 2.485 178.402 176.000 -0.138 0.000 0.987 16 Q CA 1.875 57.591 55.803 -0.145 0.000 0.858 16 Q CB -0.273 28.416 28.738 -0.081 0.000 0.905 16 Q HN 0.582 nan 8.270 nan 0.000 0.420 17 R N 0.292 120.712 120.500 -0.133 0.000 2.073 17 R HA -0.108 4.232 4.340 0.000 0.000 0.234 17 R C 2.395 178.616 176.300 -0.132 0.000 1.134 17 R CA 1.123 57.159 56.100 -0.106 0.000 0.952 17 R CB -0.403 29.853 30.300 -0.074 0.000 0.850 17 R HN 0.215 nan 8.270 nan 0.000 0.433 18 L N 0.709 121.817 121.223 -0.191 0.000 1.990 18 L HA -0.247 4.093 4.340 0.000 0.000 0.213 18 L C 2.419 179.171 176.870 -0.196 0.000 1.072 18 L CA 1.443 56.154 54.840 -0.215 0.000 0.755 18 L CB -0.437 41.400 42.059 -0.369 0.000 0.889 18 L HN 0.231 nan 8.230 nan 0.000 0.432 19 L N -1.229 119.855 121.223 -0.232 0.000 2.046 19 L HA -0.236 4.104 4.340 0.000 0.000 0.208 19 L C 2.533 179.351 176.870 -0.086 0.000 1.077 19 L CA 0.761 55.508 54.840 -0.155 0.000 0.747 19 L CB -0.516 41.457 42.059 -0.144 0.000 0.896 19 L HN 0.274 nan 8.230 nan 0.000 0.432 20 L N -0.548 120.625 121.223 -0.084 0.000 2.056 20 L HA -0.121 4.219 4.340 0.000 0.000 0.207 20 L C 2.613 179.449 176.870 -0.057 0.000 1.078 20 L CA 1.675 56.480 54.840 -0.058 0.000 0.749 20 L CB -0.515 41.511 42.059 -0.054 0.000 0.901 20 L HN 0.058 nan 8.230 nan 0.000 0.433 21 S N -0.702 114.957 115.700 -0.069 0.000 2.382 21 S HA -0.176 4.295 4.470 0.000 0.000 0.228 21 S C 2.094 176.664 174.600 -0.049 0.000 1.027 21 S CA 1.366 59.529 58.200 -0.062 0.000 0.991 21 S CB -0.450 62.706 63.200 -0.074 0.000 0.823 21 S HN 0.767 nan 8.310 nan 0.000 0.469 22 S N 2.130 117.799 115.700 -0.052 0.000 2.368 22 S HA -0.112 4.358 4.470 0.000 0.000 0.225 22 S C 1.866 176.449 174.600 -0.029 0.000 1.030 22 S CA 0.962 59.142 58.200 -0.034 0.000 0.999 22 S CB -0.464 62.717 63.200 -0.032 0.000 0.844 22 S HN 0.459 nan 8.310 nan 0.000 0.459 23 R N 1.256 121.737 120.500 -0.032 0.000 2.083 23 R HA -0.147 4.193 4.340 0.000 0.000 0.237 23 R C 2.466 178.747 176.300 -0.032 0.000 1.137 23 R CA 1.877 57.959 56.100 -0.030 0.000 0.951 23 R CB -0.414 29.871 30.300 -0.025 0.000 0.851 23 R HN 0.557 nan 8.270 nan 0.000 0.434 24 E N 0.314 120.495 120.200 -0.032 0.000 2.106 24 E HA -0.112 4.238 4.350 0.000 0.000 0.192 24 E C 1.642 178.227 176.600 -0.026 0.000 0.984 24 E CA 1.570 57.953 56.400 -0.030 0.000 0.806 24 E CB -0.193 29.488 29.700 -0.033 0.000 0.750 24 E HN 0.432 nan 8.360 nan 0.000 0.458 25 A N 0.830 123.635 122.820 -0.025 0.000 1.978 25 A HA -0.218 4.102 4.320 0.000 0.000 0.220 25 A C 2.140 179.716 177.584 -0.014 0.000 1.170 25 A CA 1.764 53.791 52.037 -0.016 0.000 0.636 25 A CB -0.597 18.397 19.000 -0.011 0.000 0.810 25 A HN 0.262 nan 8.150 nan 0.000 0.448 26 K N 0.057 120.442 120.400 -0.026 0.000 2.211 26 K HA -0.165 4.155 4.320 0.000 0.000 0.204 26 K C 1.791 178.371 176.600 -0.033 0.000 1.047 26 K CA 1.611 57.875 56.287 -0.039 0.000 0.935 26 K CB -0.138 32.326 32.500 -0.060 0.000 0.728 26 K HN 0.495 nan 8.250 nan 0.000 0.452 27 K N -0.402 119.982 120.400 -0.025 0.000 2.280 27 K HA -0.050 4.270 4.320 0.000 0.000 0.202 27 K C 1.662 178.260 176.600 -0.004 0.000 1.047 27 K CA 1.259 57.535 56.287 -0.019 0.000 0.942 27 K CB 0.119 32.609 32.500 -0.017 0.000 0.739 27 K HN 0.014 nan 8.250 nan 0.000 0.457 28 S N 0.611 116.314 115.700 0.005 0.000 2.548 28 S HA 0.141 4.611 4.470 0.000 0.000 0.215 28 S C 0.446 175.076 174.600 0.050 0.000 0.976 28 S CA -0.248 57.967 58.200 0.024 0.000 0.908 28 S CB 0.258 63.471 63.200 0.021 0.000 0.781 28 S HN 0.345 nan 8.310 nan 0.000 0.519 29 A N 1.635 124.475 122.820 0.034 0.000 2.587 29 A HA 0.102 4.422 4.320 0.000 0.000 0.235 29 A C -0.344 177.299 177.584 0.099 0.000 1.044 29 A CA 0.449 52.517 52.037 0.051 0.000 0.754 29 A CB -0.374 18.626 19.000 0.001 0.000 0.968 29 A HN 0.475 nan 8.150 nan 0.000 0.509 30 Y N 3.347 123.650 120.300 0.005 0.000 2.593 30 Y HA 0.427 4.977 4.550 -0.000 0.000 0.331 30 Y C 0.359 176.270 175.900 0.019 0.000 0.986 30 Y CA -1.027 57.077 58.100 0.007 0.000 1.262 30 Y CB 0.871 39.344 38.460 0.023 0.000 1.098 30 Y HN 0.862 nan 8.280 nan 0.000 0.506 31 C N 5.447 124.535 119.300 -0.354 0.000 3.246 31 C HA 0.399 4.859 4.460 0.000 0.000 0.204 31 C C -1.817 172.958 174.990 -0.359 0.000 1.879 31 C CA -1.411 57.446 59.018 -0.268 0.000 1.318 31 C CB -0.206 27.487 27.740 -0.078 0.000 2.288 31 C HN 0.622 nan 8.230 nan 0.000 0.530 32 P HA -0.073 nan 4.420 nan 0.000 0.233 32 P C 0.781 177.724 177.300 -0.595 0.000 1.167 32 P CA 1.300 64.022 63.100 -0.629 0.000 0.770 32 P CB 0.034 31.244 31.700 -0.817 0.000 0.837 33 Y N 1.048 121.237 120.300 -0.185 0.000 2.230 33 Y HA -0.064 4.486 4.550 0.000 0.000 0.294 33 Y C 2.992 178.823 175.900 -0.115 0.000 1.120 33 Y CA 1.521 59.547 58.100 -0.122 0.000 1.129 33 Y CB -1.051 37.280 38.460 -0.215 0.000 1.040 33 Y HN 0.020 nan 8.280 nan 0.000 0.519 34 S N 0.204 115.894 115.700 -0.018 0.000 2.446 34 S HA -0.031 4.439 4.470 0.000 0.000 0.225 34 S C 0.966 175.597 174.600 0.051 0.000 1.016 34 S CA 0.238 58.440 58.200 0.003 0.000 0.943 34 S CB -0.352 62.850 63.200 0.004 0.000 0.786 34 S HN 0.409 nan 8.310 nan 0.000 0.508 35 R N -0.420 120.083 120.500 0.005 0.000 3.627 35 R HA -0.175 4.165 4.340 0.000 0.000 0.281 35 R C -0.959 175.396 176.300 0.093 0.000 1.140 35 R CA 0.879 56.983 56.100 0.006 0.000 0.761 35 R CB -2.585 27.713 30.300 -0.004 0.000 1.181 35 R HN 0.576 nan 8.270 nan 0.000 0.472 36 F N 2.046 121.960 119.950 -0.061 0.000 2.451 36 F HA 0.389 4.916 4.527 0.000 0.000 0.367 36 F C -2.121 173.657 175.800 -0.035 0.000 1.100 36 F CA -2.592 55.384 58.000 -0.040 0.000 1.171 36 F CB 1.056 40.035 39.000 -0.034 0.000 1.405 36 F HN -0.176 nan 8.300 nan 0.000 0.482 37 P HA 0.246 nan 4.420 nan 0.000 0.276 37 P C -1.159 175.970 177.300 -0.286 0.000 1.230 37 P CA -0.035 62.947 63.100 -0.196 0.000 0.776 37 P CB 2.108 33.715 31.700 -0.155 0.000 0.888 38 V N 2.455 122.297 119.914 -0.120 0.000 2.638 38 V HA 0.725 4.846 4.120 0.000 0.000 0.306 38 V C 0.564 176.641 176.094 -0.028 0.000 1.052 38 V CA -0.560 61.694 62.300 -0.077 0.000 0.885 38 V CB 2.104 33.944 31.823 0.029 0.000 0.999 38 V HN 0.793 nan 8.190 nan 0.000 0.424 39 G N 2.023 110.806 108.800 -0.028 0.000 2.453 39 G HA2 0.879 4.839 3.960 0.000 0.000 0.323 39 G HA3 0.879 4.839 3.960 0.000 0.000 0.323 39 G C -0.919 173.984 174.900 0.005 0.000 1.198 39 G CA -0.302 44.792 45.100 -0.010 0.000 0.959 39 G HN 1.225 nan 8.290 nan 0.000 0.482 40 A N -0.394 122.432 122.820 0.009 0.000 2.539 40 A HA 0.958 5.278 4.320 0.000 0.000 0.296 40 A C -0.594 176.993 177.584 0.006 0.000 1.073 40 A CA -0.183 51.864 52.037 0.016 0.000 0.700 40 A CB 1.832 20.849 19.000 0.029 0.000 1.296 40 A HN 2.180 nan 8.150 nan 0.000 0.405 41 A N 0.818 123.639 122.820 0.002 0.000 2.381 41 A HA 0.667 4.987 4.320 0.000 0.000 0.299 41 A C -1.514 176.074 177.584 0.007 0.000 1.049 41 A CA -0.372 51.660 52.037 -0.009 0.000 0.715 41 A CB 1.146 20.121 19.000 -0.041 0.000 1.222 41 A HN 1.818 nan 8.150 nan 0.000 0.428 42 L N 3.114 124.344 121.223 0.012 0.000 2.305 42 L HA 0.732 5.072 4.340 0.000 0.000 0.284 42 L C -1.176 175.710 176.870 0.027 0.000 1.013 42 L CA -0.686 54.158 54.840 0.007 0.000 0.819 42 L CB 1.370 43.352 42.059 -0.130 0.000 1.227 42 L HN 0.658 nan 8.230 nan 0.000 0.417 43 L N 5.465 126.727 121.223 0.066 0.000 2.264 43 L HA 0.597 4.937 4.340 0.000 0.000 0.289 43 L C 0.391 177.333 176.870 0.120 0.000 1.044 43 L CA 0.226 55.108 54.840 0.071 0.000 0.807 43 L CB 1.217 43.327 42.059 0.085 0.000 1.192 43 L HN 0.875 nan 8.230 nan 0.000 0.425 44 T N 1.189 115.820 114.554 0.128 0.000 2.874 44 T HA 0.400 4.751 4.350 0.000 0.000 0.281 44 T C 1.319 176.087 174.700 0.112 0.000 0.994 44 T CA -0.191 62.026 62.100 0.194 0.000 1.015 44 T CB 1.178 70.205 68.868 0.265 0.000 1.028 44 T HN 0.695 nan 8.240 nan 0.000 0.523 45 G N 0.854 109.709 108.800 0.092 0.000 2.469 45 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 45 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 45 G C 1.140 176.065 174.900 0.041 0.000 1.136 45 G CA 1.013 46.138 45.100 0.043 0.000 0.759 45 G HN 0.969 nan 8.290 nan 0.000 0.562 46 D N -0.573 119.874 120.400 0.079 0.000 2.340 46 D HA 0.205 4.845 4.640 0.000 0.000 0.220 46 D C 1.636 177.961 176.300 0.042 0.000 1.039 46 D CA 0.926 54.966 54.000 0.067 0.000 0.866 46 D CB -0.235 40.630 40.800 0.108 0.000 0.913 46 D HN 0.549 nan 8.370 nan 0.000 0.523 47 G N 0.880 109.696 108.800 0.027 0.000 2.201 47 G HA2 -0.272 3.688 3.960 0.000 0.000 0.212 47 G HA3 -0.272 3.688 3.960 0.000 0.000 0.212 47 G C 0.302 175.173 174.900 -0.050 0.000 0.994 47 G CA -0.057 45.038 45.100 -0.008 0.000 0.644 47 G HN 0.543 nan 8.290 nan 0.000 0.508 48 R N 0.520 120.973 120.500 -0.079 0.000 2.491 48 R HA 0.612 4.952 4.340 0.000 0.000 0.283 48 R C 0.014 176.150 176.300 -0.274 0.000 1.072 48 R CA -0.241 55.711 56.100 -0.246 0.000 1.048 48 R CB 0.168 30.219 30.300 -0.415 0.000 0.983 48 R HN 0.263 nan 8.270 nan 0.000 0.450 49 I N 4.783 125.138 120.570 -0.359 0.000 2.377 49 I HA 0.266 4.436 4.170 0.000 0.000 0.293 49 I C -0.837 174.986 176.117 -0.490 0.000 0.987 49 I CA -0.626 60.506 61.300 -0.280 0.000 1.185 49 I CB 1.262 39.161 38.000 -0.169 0.000 1.341 49 I HN 0.493 nan 8.210 nan 0.000 0.455 50 F N 3.708 123.560 119.950 -0.164 0.000 2.444 50 F HA 0.399 4.927 4.527 0.000 0.000 0.342 50 F C 0.501 176.233 175.800 -0.115 0.000 1.121 50 F CA -0.301 57.607 58.000 -0.154 0.000 0.997 50 F CB 1.828 40.712 39.000 -0.194 0.000 1.130 50 F HN 0.307 nan 8.300 nan 0.000 0.454 51 S N 1.202 116.942 115.700 0.066 0.000 2.654 51 S HA 0.889 5.359 4.470 0.000 0.000 0.283 51 S C 0.088 174.714 174.600 0.043 0.000 1.180 51 S CA -0.701 57.515 58.200 0.027 0.000 1.021 51 S CB 1.745 64.941 63.200 -0.006 0.000 1.018 51 S HN 0.904 nan 8.310 nan 0.000 0.532 52 G N -0.467 108.348 108.800 0.026 0.000 2.692 52 G HA2 0.633 4.593 3.960 0.000 0.000 0.291 52 G HA3 0.633 4.593 3.960 0.000 0.000 0.291 52 G C -1.008 173.907 174.900 0.026 0.000 1.423 52 G CA -0.568 44.549 45.100 0.028 0.000 0.843 52 G HN 1.140 nan 8.290 nan 0.000 0.486 53 C N -0.000 119.321 119.300 0.035 0.000 3.241 53 C HA 0.812 5.272 4.460 0.000 0.000 0.312 53 C C -0.263 174.761 174.990 0.057 0.000 1.350 53 C CA -1.519 57.522 59.018 0.038 0.000 1.415 53 C CB 1.302 29.063 27.740 0.036 0.000 1.770 53 C HN 0.976 nan 8.230 nan 0.000 0.466 54 N N 0.706 119.443 118.700 0.062 0.000 2.492 54 N HA 0.430 5.170 4.740 0.000 0.000 0.260 54 N C -0.954 174.626 175.510 0.116 0.000 1.215 54 N CA -0.129 52.971 53.050 0.083 0.000 0.923 54 N CB 0.389 38.929 38.487 0.088 0.000 1.092 54 N HN 0.860 nan 8.380 nan 0.000 0.448 55 I N 0.434 121.087 120.570 0.139 0.000 2.517 55 I HA 0.167 4.337 4.170 0.000 0.000 0.280 55 I C 0.079 176.348 176.117 0.253 0.000 1.061 55 I CA -0.528 60.911 61.300 0.232 0.000 1.091 55 I CB 1.202 39.300 38.000 0.163 0.000 1.205 55 I HN 0.421 nan 8.210 nan 0.000 0.459 56 E N 4.541 124.934 120.200 0.322 0.000 2.351 56 E HA 0.352 4.702 4.350 0.000 0.000 0.255 56 E C -0.507 176.312 176.600 0.366 0.000 1.188 56 E CA -0.671 55.874 56.400 0.242 0.000 0.940 56 E CB 1.339 31.149 29.700 0.183 0.000 1.094 56 E HN 0.434 nan 8.360 nan 0.000 0.474 57 N N -0.805 117.995 118.700 0.168 0.000 2.242 57 N HA 0.196 4.936 4.740 0.000 0.000 0.292 57 N C -0.035 175.321 175.510 -0.256 0.000 1.125 57 N CA -0.057 53.064 53.050 0.119 0.000 0.783 57 N CB 1.869 40.404 38.487 0.079 0.000 1.558 57 N HN 0.463 nan 8.380 nan 0.000 0.472 58 A N 1.844 124.528 122.820 -0.227 0.000 1.948 58 A HA -0.120 4.200 4.320 0.000 0.000 0.220 58 A C 1.240 178.697 177.584 -0.211 0.000 1.177 58 A CA 1.096 52.883 52.037 -0.416 0.000 0.636 58 A CB -0.620 18.375 19.000 -0.009 0.000 0.815 58 A HN 0.644 nan 8.150 nan 0.000 0.449 59 C N 0.066 119.321 119.300 -0.074 0.000 2.383 59 C HA 0.463 4.923 4.460 0.000 0.000 0.350 59 C C 1.454 176.484 174.990 0.067 0.000 1.173 59 C CA -0.784 58.221 59.018 -0.021 0.000 1.645 59 C CB -2.369 25.365 27.740 -0.010 0.000 2.221 59 C HN 0.627 nan 8.230 nan 0.000 0.528 60 Y N 3.937 124.139 120.300 -0.163 0.000 2.102 60 Y HA -0.153 4.397 4.550 0.000 0.000 0.280 60 Y C 0.002 175.867 175.900 -0.059 0.000 1.178 60 Y CA 1.314 59.338 58.100 -0.127 0.000 1.146 60 Y CB -1.039 37.362 38.460 -0.098 0.000 0.968 60 Y HN 0.584 nan 8.280 nan 0.000 0.504 61 P HA -0.161 nan 4.420 nan 0.000 0.223 61 P C 0.833 178.162 177.300 0.049 0.000 1.144 61 P CA 1.165 64.305 63.100 0.065 0.000 0.783 61 P CB 0.010 31.734 31.700 0.041 0.000 0.771 62 L N -1.747 119.505 121.223 0.048 0.000 2.592 62 L HA 0.257 4.597 4.340 0.000 0.000 0.227 62 L C 1.474 178.377 176.870 0.055 0.000 1.127 62 L CA -0.013 54.854 54.840 0.045 0.000 0.884 62 L CB -1.389 40.694 42.059 0.040 0.000 1.065 62 L HN -0.137 nan 8.230 nan 0.000 0.457 63 G N -0.911 107.920 108.800 0.052 0.000 2.667 63 G HA2 0.340 4.300 3.960 0.000 0.000 0.250 63 G HA3 0.340 4.300 3.960 0.000 0.000 0.250 63 G C -0.787 174.150 174.900 0.061 0.000 1.212 63 G CA -0.033 45.104 45.100 0.062 0.000 0.874 63 G HN -0.030 nan 8.290 nan 0.000 0.561 64 V N -0.470 119.487 119.914 0.072 0.000 2.876 64 V HA 0.512 4.632 4.120 0.000 0.000 0.312 64 V C -0.148 175.988 176.094 0.070 0.000 1.085 64 V CA -0.920 61.420 62.300 0.066 0.000 0.945 64 V CB 1.616 33.477 31.823 0.064 0.000 1.017 64 V HN 0.988 nan 8.190 nan 0.000 0.428 65 C N 3.949 123.289 119.300 0.066 0.000 2.443 65 C HA 0.587 5.048 4.460 0.000 0.000 0.369 65 C C 2.096 177.126 174.990 0.066 0.000 1.241 65 C CA 0.272 59.332 59.018 0.070 0.000 2.413 65 C CB 0.879 28.660 27.740 0.069 0.000 2.451 65 C HN 1.142 nan 8.230 nan 0.000 0.595 66 A N 1.396 124.256 122.820 0.065 0.000 1.892 66 A HA -0.205 4.115 4.320 0.000 0.000 0.218 66 A C 1.876 179.488 177.584 0.046 0.000 1.188 66 A CA 2.227 54.295 52.037 0.052 0.000 0.631 66 A CB -0.580 18.447 19.000 0.045 0.000 0.822 66 A HN 0.948 nan 8.150 nan 0.000 0.447 67 E N -0.411 119.821 120.200 0.053 0.000 2.077 67 E HA -0.152 4.198 4.350 0.000 0.000 0.193 67 E C 2.249 178.879 176.600 0.051 0.000 0.989 67 E CA 1.462 57.893 56.400 0.053 0.000 0.800 67 E CB -0.206 29.532 29.700 0.063 0.000 0.746 67 E HN 0.627 nan 8.360 nan 0.000 0.452 68 R N -0.049 120.488 120.500 0.062 0.000 2.090 68 R HA -0.003 4.337 4.340 0.000 0.000 0.228 68 R C 2.326 178.648 176.300 0.038 0.000 1.110 68 R CA 1.500 57.639 56.100 0.066 0.000 0.973 68 R CB -0.427 29.921 30.300 0.080 0.000 0.869 68 R HN 0.125 nan 8.270 nan 0.000 0.440 69 T N 1.225 115.800 114.554 0.036 0.000 2.665 69 T HA -0.217 4.133 4.350 0.000 0.000 0.268 69 T C 1.983 176.682 174.700 -0.002 0.000 1.035 69 T CA 1.712 63.826 62.100 0.024 0.000 1.151 69 T CB -0.279 68.611 68.868 0.036 0.000 0.862 69 T HN 0.404 nan 8.240 nan 0.000 0.438 70 A N 0.893 123.709 122.820 -0.007 0.000 1.873 70 A HA 0.004 4.324 4.320 0.000 0.000 0.215 70 A C 2.316 179.809 177.584 -0.152 0.000 1.186 70 A CA 1.224 53.239 52.037 -0.036 0.000 0.616 70 A CB -0.759 18.232 19.000 -0.015 0.000 0.823 70 A HN 0.522 nan 8.150 nan 0.000 0.442 71 I N -0.558 119.916 120.570 -0.161 0.000 2.226 71 I HA -0.328 3.842 4.170 0.000 0.000 0.245 71 I C 2.796 178.789 176.117 -0.207 0.000 1.100 71 I CA 1.659 62.796 61.300 -0.273 0.000 1.374 71 I CB -0.441 37.510 38.000 -0.082 0.000 1.057 71 I HN 0.430 nan 8.210 nan 0.000 0.413 72 Q N 0.619 120.363 119.800 -0.093 0.000 2.124 72 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 72 Q C 2.204 178.131 176.000 -0.121 0.000 0.977 72 Q CA 1.425 57.191 55.803 -0.062 0.000 0.850 72 Q CB -0.072 28.670 28.738 0.006 0.000 0.901 72 Q HN 0.421 nan 8.270 nan 0.000 0.429 73 K N 0.450 120.762 120.400 -0.147 0.000 2.009 73 K HA -0.162 4.158 4.320 0.000 0.000 0.210 73 K C 2.157 178.470 176.600 -0.478 0.000 1.049 73 K CA 1.284 57.462 56.287 -0.182 0.000 0.929 73 K CB -0.273 32.192 32.500 -0.057 0.000 0.714 73 K HN 0.173 nan 8.250 nan 0.000 0.440 74 A N 1.408 123.732 122.820 -0.827 0.000 1.865 74 A HA -0.198 4.122 4.320 0.000 0.000 0.217 74 A C 2.177 179.495 177.584 -0.444 0.000 1.191 74 A CA 1.616 52.883 52.037 -1.284 0.000 0.623 74 A CB -0.750 17.684 19.000 -0.943 0.000 0.826 74 A HN 0.214 nan 8.150 nan 0.000 0.444 75 I N 0.792 121.215 120.570 -0.244 0.000 2.208 75 I HA -0.276 3.894 4.170 0.000 0.000 0.245 75 I C 2.833 178.892 176.117 -0.096 0.000 1.097 75 I CA 1.667 62.877 61.300 -0.150 0.000 1.363 75 I CB -0.267 37.625 38.000 -0.180 0.000 1.051 75 I HN 0.514 nan 8.210 nan 0.000 0.413 76 S N 0.182 115.823 115.700 -0.097 0.000 2.442 76 S HA -0.141 4.329 4.470 0.000 0.000 0.236 76 S C 1.525 176.121 174.600 -0.007 0.000 1.007 76 S CA 1.030 59.205 58.200 -0.041 0.000 0.965 76 S CB -0.270 62.912 63.200 -0.031 0.000 0.773 76 S HN 0.462 nan 8.310 nan 0.000 0.504 77 E N 0.560 120.766 120.200 0.010 0.000 2.476 77 E HA 0.273 4.623 4.350 0.000 0.000 0.196 77 E C 1.093 177.775 176.600 0.138 0.000 1.029 77 E CA 0.418 56.907 56.400 0.148 0.000 0.896 77 E CB 0.347 30.229 29.700 0.303 0.000 1.012 77 E HN 0.692 nan 8.360 nan 0.000 0.475 78 G N 1.357 110.161 108.800 0.006 0.000 2.131 78 G HA2 -0.267 3.693 3.960 0.000 0.000 0.223 78 G HA3 -0.267 3.693 3.960 0.000 0.000 0.223 78 G C -0.416 174.319 174.900 -0.275 0.000 0.990 78 G CA -0.250 44.761 45.100 -0.147 0.000 0.671 78 G HN 0.188 nan 8.290 nan 0.000 0.521 79 Y N 0.030 120.261 120.300 -0.115 0.000 2.331 79 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 79 Y C 1.217 176.963 175.900 -0.258 0.000 0.976 79 Y CA -0.741 57.299 58.100 -0.100 0.000 1.137 79 Y CB 1.755 40.243 38.460 0.046 0.000 1.172 79 Y HN 0.042 nan 8.280 nan 0.000 0.478 80 K N 0.632 120.816 120.400 -0.361 0.000 2.438 80 K HA 0.071 4.391 4.320 0.000 0.000 0.206 80 K C -0.603 175.275 176.600 -1.203 0.000 1.081 80 K CA -0.046 55.712 56.287 -0.882 0.000 1.053 80 K CB 0.803 33.029 32.500 -0.457 0.000 0.908 80 K HN 0.439 nan 8.250 nan 0.000 0.556 81 D N 0.804 120.770 120.400 -0.723 0.000 2.428 81 D HA 0.133 4.773 4.640 0.000 0.000 0.221 81 D C -1.164 174.918 176.300 -0.364 0.000 1.123 81 D CA -0.422 53.283 54.000 -0.491 0.000 0.869 81 D CB 0.173 40.856 40.800 -0.196 0.000 1.032 81 D HN -0.196 nan 8.370 nan 0.000 0.506 82 F N 2.318 122.002 119.950 -0.443 0.000 2.436 82 F HA 0.444 4.971 4.527 -0.000 0.000 0.340 82 F C 1.658 177.219 175.800 -0.399 0.000 1.113 82 F CA -1.165 56.478 58.000 -0.595 0.000 1.022 82 F CB 1.704 39.915 39.000 -1.314 0.000 1.128 82 F HN 0.331 nan 8.300 nan 0.000 0.466 83 R N 1.713 122.291 120.500 0.131 0.000 2.123 83 R HA 0.650 4.990 4.340 0.000 0.000 0.209 83 R C -0.364 176.218 176.300 0.469 0.000 1.078 83 R CA 0.790 57.032 56.100 0.237 0.000 1.028 83 R CB 0.436 30.823 30.300 0.144 0.000 0.939 83 R HN 0.742 nan 8.270 nan 0.000 0.463 84 A N 0.533 123.660 122.820 0.511 0.000 2.605 84 A HA 0.518 4.838 4.320 0.000 0.000 0.294 84 A C -1.762 176.106 177.584 0.473 0.000 1.062 84 A CA -0.691 51.681 52.037 0.559 0.000 0.682 84 A CB 1.197 20.464 19.000 0.445 0.000 1.278 84 A HN 0.248 nan 8.150 nan 0.000 0.410 85 I N 0.724 121.535 120.570 0.402 0.000 2.619 85 I HA 0.740 4.911 4.170 0.000 0.000 0.292 85 I C -0.180 176.042 176.117 0.175 0.000 1.100 85 I CA -0.652 60.793 61.300 0.241 0.000 1.043 85 I CB 1.829 39.974 38.000 0.243 0.000 1.239 85 I HN 1.070 nan 8.210 nan 0.000 0.420 86 A N 7.958 130.824 122.820 0.077 0.000 2.337 86 A HA 0.860 5.180 4.320 0.000 0.000 0.329 86 A C -1.028 176.583 177.584 0.045 0.000 1.146 86 A CA -0.559 51.509 52.037 0.051 0.000 0.800 86 A CB 0.992 19.939 19.000 -0.088 0.000 1.220 86 A HN 0.633 nan 8.150 nan 0.000 0.472 87 I N 1.029 121.639 120.570 0.067 0.000 2.509 87 I HA 0.548 4.718 4.170 0.000 0.000 0.293 87 I C 0.095 176.250 176.117 0.063 0.000 1.020 87 I CA -0.478 60.859 61.300 0.061 0.000 1.088 87 I CB 2.242 40.287 38.000 0.075 0.000 1.267 87 I HN 0.547 nan 8.210 nan 0.000 0.430 88 S N 3.741 119.459 115.700 0.031 0.000 2.542 88 S HA 0.861 5.331 4.470 0.000 0.000 0.293 88 S C -0.664 173.910 174.600 -0.043 0.000 1.089 88 S CA -0.297 57.908 58.200 0.009 0.000 0.961 88 S CB 1.630 64.824 63.200 -0.010 0.000 1.062 88 S HN 0.837 nan 8.310 nan 0.000 0.483 89 S N 2.315 117.967 115.700 -0.079 0.000 2.705 89 S HA 0.521 4.991 4.470 0.000 0.000 0.280 89 S C -0.850 173.623 174.600 -0.212 0.000 1.174 89 S CA -0.622 57.438 58.200 -0.233 0.000 0.823 89 S CB 1.030 64.058 63.200 -0.287 0.000 1.162 89 S HN 0.537 nan 8.310 nan 0.000 0.487 90 D N 0.250 120.455 120.400 -0.325 0.000 2.340 90 D HA 0.222 4.862 4.640 0.000 0.000 0.220 90 D C 0.013 176.247 176.300 -0.110 0.000 1.039 90 D CA 0.114 53.999 54.000 -0.192 0.000 0.866 90 D CB -0.199 40.485 40.800 -0.194 0.000 0.913 90 D HN 0.313 nan 8.370 nan 0.000 0.523 91 L N 1.966 123.137 121.223 -0.086 0.000 2.456 91 L HA 0.026 4.366 4.340 0.000 0.000 0.277 91 L C 1.395 178.254 176.870 -0.019 0.000 1.124 91 L CA 0.395 55.249 54.840 0.024 0.000 0.880 91 L CB 0.713 42.859 42.059 0.145 0.000 1.192 91 L HN -0.120 nan 8.230 nan 0.000 0.463 92 Q N 2.411 122.193 119.800 -0.029 0.000 2.212 92 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 92 Q C 0.940 176.881 176.000 -0.099 0.000 0.950 92 Q CA 0.901 56.668 55.803 -0.060 0.000 0.863 92 Q CB 0.362 29.073 28.738 -0.045 0.000 0.944 92 Q HN 0.689 nan 8.270 nan 0.000 0.465 93 E N 0.800 120.956 120.200 -0.073 0.000 2.285 93 E HA -0.007 4.343 4.350 0.000 0.000 0.194 93 E C 0.144 176.657 176.600 -0.145 0.000 0.997 93 E CA 0.597 56.942 56.400 -0.091 0.000 0.845 93 E CB 0.293 29.967 29.700 -0.043 0.000 0.782 93 E HN 0.184 nan 8.360 nan 0.000 0.491 94 E N -0.631 119.488 120.200 -0.135 0.000 2.317 94 E HA 0.324 4.674 4.350 0.000 0.000 0.270 94 E C -1.238 175.265 176.600 -0.161 0.000 0.885 94 E CA -0.604 55.714 56.400 -0.136 0.000 0.760 94 E CB 1.128 30.830 29.700 0.004 0.000 1.227 94 E HN -0.198 nan 8.360 nan 0.000 0.434 95 F N 2.609 122.592 119.950 0.054 0.000 2.538 95 F HA 0.152 4.679 4.527 0.000 0.000 0.371 95 F C 0.912 176.759 175.800 0.077 0.000 1.087 95 F CA -0.319 57.722 58.000 0.067 0.000 1.250 95 F CB 0.301 39.340 39.000 0.064 0.000 1.110 95 F HN 0.360 nan 8.300 nan 0.000 0.570 96 I N 4.228 124.953 120.570 0.259 0.000 2.452 96 I HA 0.142 4.312 4.170 0.000 0.000 0.287 96 I C 0.139 176.362 176.117 0.176 0.000 1.079 96 I CA 0.298 61.719 61.300 0.201 0.000 1.387 96 I CB -0.067 38.032 38.000 0.165 0.000 1.404 96 I HN 0.522 nan 8.210 nan 0.000 0.522 97 S N 8.369 124.156 115.700 0.146 0.000 2.549 97 S HA 0.736 5.206 4.470 0.000 0.000 0.297 97 S C -2.638 172.008 174.600 0.076 0.000 1.115 97 S CA -1.335 56.924 58.200 0.098 0.000 1.059 97 S CB 1.354 64.603 63.200 0.083 0.000 1.046 97 S HN 0.551 nan 8.310 nan 0.000 0.506 98 P HA 0.235 nan 4.420 nan 0.000 0.275 98 P C 0.632 177.952 177.300 0.033 0.000 1.227 98 P CA -0.556 62.568 63.100 0.040 0.000 0.781 98 P CB 0.094 31.802 31.700 0.013 0.000 0.906 99 C N 0.974 120.297 119.300 0.038 0.000 2.705 99 C HA 0.400 4.860 4.460 0.000 0.000 0.365 99 C C 2.348 177.352 174.990 0.023 0.000 1.353 99 C CA 0.445 59.479 59.018 0.027 0.000 2.339 99 C CB -0.847 26.910 27.740 0.027 0.000 2.576 99 C HN 0.752 nan 8.230 nan 0.000 0.716 100 G N 0.548 109.358 108.800 0.017 0.000 2.422 100 G HA2 0.054 4.014 3.960 0.000 0.000 0.218 100 G HA3 0.054 4.014 3.960 0.000 0.000 0.218 100 G C 1.669 176.584 174.900 0.026 0.000 1.146 100 G CA 1.172 46.282 45.100 0.016 0.000 0.769 100 G HN 1.377 nan 8.290 nan 0.000 0.547 101 A N 0.038 122.876 122.820 0.029 0.000 1.877 101 A HA -0.073 4.247 4.320 0.000 0.000 0.216 101 A C 2.586 180.206 177.584 0.060 0.000 1.186 101 A CA 1.760 53.821 52.037 0.041 0.000 0.620 101 A CB -1.013 18.010 19.000 0.038 0.000 0.822 101 A HN 0.410 nan 8.150 nan 0.000 0.443 102 C N -0.988 118.347 119.300 0.058 0.000 2.429 102 C HA -0.069 4.391 4.460 0.000 0.000 0.277 102 C C 2.863 177.894 174.990 0.069 0.000 1.262 102 C CA 1.046 60.107 59.018 0.071 0.000 1.733 102 C CB -1.357 26.418 27.740 0.059 0.000 2.010 102 C HN 0.606 nan 8.230 nan 0.000 0.483 103 R N 0.343 120.865 120.500 0.037 0.000 2.091 103 R HA -0.207 4.133 4.340 0.000 0.000 0.238 103 R C 2.244 178.576 176.300 0.053 0.000 1.136 103 R CA 1.738 57.848 56.100 0.016 0.000 0.959 103 R CB -0.411 29.889 30.300 -0.001 0.000 0.856 103 R HN 0.485 nan 8.270 nan 0.000 0.437 104 Q N 0.585 120.425 119.800 0.067 0.000 2.079 104 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 104 Q C 1.974 178.041 176.000 0.111 0.000 0.974 104 Q CA 1.457 57.311 55.803 0.086 0.000 0.840 104 Q CB -0.017 28.768 28.738 0.078 0.000 0.898 104 Q HN 0.135 nan 8.270 nan 0.000 0.430 105 V N 0.258 120.257 119.914 0.143 0.000 2.343 105 V HA -0.298 3.822 4.120 0.000 0.000 0.247 105 V C 2.254 178.569 176.094 0.368 0.000 1.051 105 V CA 2.022 64.456 62.300 0.223 0.000 1.036 105 V CB -0.572 31.392 31.823 0.234 0.000 0.654 105 V HN 0.447 nan 8.190 nan 0.000 0.451 106 M N -0.653 119.159 119.600 0.353 0.000 2.082 106 M HA -0.224 4.256 4.480 0.000 0.000 0.258 106 M C 2.448 179.086 176.300 0.564 0.000 1.069 106 M CA 1.882 57.512 55.300 0.550 0.000 1.102 106 M CB -0.598 32.073 32.600 0.118 0.000 1.336 106 M HN 0.153 nan 8.290 nan 0.000 0.404 107 R N 0.709 121.363 120.500 0.256 0.000 2.152 107 R HA -0.177 4.163 4.340 0.000 0.000 0.232 107 R C 1.705 178.052 176.300 0.079 0.000 1.117 107 R CA 1.608 57.814 56.100 0.177 0.000 0.981 107 R CB -0.332 30.018 30.300 0.085 0.000 0.870 107 R HN 0.349 nan 8.270 nan 0.000 0.451 108 E N -0.350 119.802 120.200 -0.079 0.000 2.209 108 E HA -0.165 4.185 4.350 0.000 0.000 0.196 108 E C 0.414 176.597 176.600 -0.694 0.000 0.993 108 E CA 1.348 57.455 56.400 -0.488 0.000 0.819 108 E CB -0.144 29.069 29.700 -0.812 0.000 0.745 108 E HN 0.405 nan 8.360 nan 0.000 0.477 109 F N -0.711 119.369 119.950 0.216 0.000 2.708 109 F HA 0.488 5.015 4.527 0.000 0.000 0.300 109 F C 0.587 176.450 175.800 0.105 0.000 1.118 109 F CA 0.110 58.160 58.000 0.083 0.000 1.307 109 F CB 1.229 40.239 39.000 0.015 0.000 0.986 109 F HN 0.117 nan 8.300 nan 0.000 0.522 110 G N 0.417 109.409 108.800 0.320 0.000 2.484 110 G HA2 0.051 4.011 3.960 0.000 0.000 0.685 110 G HA3 0.051 4.011 3.960 0.000 0.000 0.685 110 G C 0.262 175.458 174.900 0.493 0.000 1.294 110 G CA -0.291 45.013 45.100 0.341 0.000 0.879 110 G HN 0.168 nan 8.290 nan 0.000 0.646 111 T N -2.946 111.791 114.554 0.305 0.000 2.985 111 T HA 0.254 4.604 4.350 0.000 0.000 0.254 111 T C 1.186 175.977 174.700 0.152 0.000 1.021 111 T CA 1.383 63.585 62.100 0.171 0.000 0.957 111 T CB 0.567 69.485 68.868 0.083 0.000 1.047 111 T HN 0.435 nan 8.240 nan 0.000 0.511 112 D N 1.160 121.719 120.400 0.265 0.000 2.340 112 D HA 0.097 4.737 4.640 0.000 0.000 0.220 112 D C 0.436 176.897 176.300 0.268 0.000 1.039 112 D CA -0.245 53.876 54.000 0.201 0.000 0.866 112 D CB 0.083 40.982 40.800 0.164 0.000 0.913 112 D HN 0.633 nan 8.370 nan 0.000 0.523 113 W N 0.328 121.681 121.300 0.087 0.000 2.390 113 W HA 0.752 5.412 4.660 -0.000 0.000 0.362 113 W C -0.618 175.959 176.519 0.096 0.000 1.206 113 W CA -1.629 55.782 57.345 0.110 0.000 1.355 113 W CB -0.180 29.376 29.460 0.160 0.000 1.278 113 W HN -0.186 nan 8.180 nan 0.000 0.653 114 A N 1.385 124.356 122.820 0.252 0.000 2.301 114 A HA 0.629 4.949 4.320 0.000 0.000 0.312 114 A C -1.115 176.465 177.584 -0.007 0.000 1.182 114 A CA -0.749 51.319 52.037 0.053 0.000 0.826 114 A CB 1.153 20.235 19.000 0.138 0.000 1.134 114 A HN 0.475 nan 8.150 nan 0.000 0.501 115 V N 3.129 122.946 119.914 -0.162 0.000 2.378 115 V HA 0.242 4.363 4.120 0.000 0.000 0.288 115 V C -1.253 174.761 176.094 -0.134 0.000 1.016 115 V CA -0.273 61.961 62.300 -0.110 0.000 0.840 115 V CB 0.572 32.288 31.823 -0.179 0.000 0.994 115 V HN 0.772 nan 8.190 nan 0.000 0.431 116 Y N 5.038 125.297 120.300 -0.069 0.000 2.425 116 Y HA 0.518 5.068 4.550 0.000 0.000 0.347 116 Y C 0.524 176.412 175.900 -0.020 0.000 0.976 116 Y CA -0.382 57.666 58.100 -0.087 0.000 1.190 116 Y CB 1.182 39.493 38.460 -0.248 0.000 1.136 116 Y HN 0.507 nan 8.280 nan 0.000 0.517 117 M N 4.577 124.246 119.600 0.116 0.000 2.061 117 M HA 0.274 4.754 4.480 0.000 0.000 0.346 117 M C -0.043 176.427 176.300 0.282 0.000 1.112 117 M CA -0.465 54.923 55.300 0.147 0.000 1.021 117 M CB 0.880 33.526 32.600 0.076 0.000 1.530 117 M HN 0.642 nan 8.290 nan 0.000 0.437 118 T N 0.540 115.288 114.554 0.323 0.000 2.948 118 T HA 0.646 4.996 4.350 0.000 0.000 0.285 118 T C -0.278 174.651 174.700 0.383 0.000 1.019 118 T CA -0.973 61.374 62.100 0.412 0.000 1.013 118 T CB 2.020 71.040 68.868 0.252 0.000 1.117 118 T HN 0.557 nan 8.240 nan 0.000 0.533 119 K N 0.869 121.455 120.400 0.310 0.000 2.281 119 K HA 0.454 4.774 4.320 0.000 0.000 0.242 119 K C -2.000 174.645 176.600 0.075 0.000 0.971 119 K CA -2.596 53.746 56.287 0.091 0.000 0.834 119 K CB 1.748 34.210 32.500 -0.063 0.000 1.181 119 K HN 0.248 nan 8.250 nan 0.000 0.435 120 P HA -0.183 nan 4.420 nan 0.000 0.221 120 P C 0.214 177.527 177.300 0.021 0.000 1.145 120 P CA 1.227 64.332 63.100 0.008 0.000 0.795 120 P CB 0.085 31.774 31.700 -0.019 0.000 0.775 121 D N -1.712 118.704 120.400 0.026 0.000 2.349 121 D HA 0.052 4.692 4.640 0.000 0.000 0.224 121 D C 1.454 177.795 176.300 0.068 0.000 1.029 121 D CA 0.669 54.689 54.000 0.032 0.000 0.879 121 D CB -0.894 39.914 40.800 0.013 0.000 0.906 121 D HN 0.221 nan 8.370 nan 0.000 0.528 122 G N 0.142 109.007 108.800 0.109 0.000 2.175 122 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 122 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 122 G C 0.520 175.582 174.900 0.270 0.000 0.982 122 G CA 0.515 45.712 45.100 0.163 0.000 0.641 122 G HN 0.794 nan 8.290 nan 0.000 0.527 123 T N -0.489 114.204 114.554 0.232 0.000 2.868 123 T HA 0.705 5.055 4.350 0.000 0.000 0.292 123 T C -0.018 174.963 174.700 0.468 0.000 1.028 123 T CA 0.366 62.608 62.100 0.236 0.000 1.059 123 T CB 1.584 70.572 68.868 0.200 0.000 0.991 123 T HN 1.601 nan 8.240 nan 0.000 0.531 124 F N -0.741 119.344 119.950 0.225 0.000 2.741 124 F HA 0.695 5.222 4.527 0.000 0.000 0.313 124 F C -1.329 174.205 175.800 -0.443 0.000 1.153 124 F CA -1.748 56.252 58.000 -0.001 0.000 0.931 124 F CB 1.020 40.085 39.000 0.109 0.000 1.335 124 F HN 0.612 nan 8.300 nan 0.000 0.460 125 V N -0.181 119.475 119.914 -0.431 0.000 2.680 125 V HA 0.898 5.018 4.120 0.000 0.000 0.309 125 V C -1.122 174.892 176.094 -0.134 0.000 1.052 125 V CA -1.062 60.992 62.300 -0.411 0.000 0.908 125 V CB 1.137 32.553 31.823 -0.678 0.000 1.001 125 V HN 0.867 nan 8.190 nan 0.000 0.431 126 V N 4.657 124.480 119.914 -0.152 0.000 2.459 126 V HA 0.771 4.891 4.120 0.000 0.000 0.295 126 V C -0.127 175.830 176.094 -0.228 0.000 1.029 126 V CA -0.570 61.541 62.300 -0.315 0.000 0.874 126 V CB 1.509 33.038 31.823 -0.490 0.000 0.985 126 V HN 0.973 nan 8.190 nan 0.000 0.438 127 R N 1.566 121.935 120.500 -0.218 0.000 2.771 127 R HA 0.605 4.945 4.340 0.000 0.000 0.274 127 R C -0.132 176.071 176.300 -0.162 0.000 0.987 127 R CA -0.649 55.359 56.100 -0.155 0.000 0.908 127 R CB 2.186 32.413 30.300 -0.121 0.000 1.213 127 R HN 0.881 nan 8.270 nan 0.000 0.468 128 T N -2.388 112.093 114.554 -0.122 0.000 2.868 128 T HA 0.142 4.492 4.350 0.000 0.000 0.292 128 T C 1.597 176.192 174.700 -0.175 0.000 1.028 128 T CA -0.731 61.291 62.100 -0.130 0.000 1.059 128 T CB 0.795 69.626 68.868 -0.062 0.000 0.991 128 T HN 0.160 nan 8.240 nan 0.000 0.531 129 V N 1.497 121.246 119.914 -0.276 0.000 2.282 129 V HA -0.212 3.908 4.120 0.000 0.000 0.249 129 V C 3.017 179.038 176.094 -0.122 0.000 1.057 129 V CA 2.385 64.520 62.300 -0.275 0.000 1.032 129 V CB -1.174 30.387 31.823 -0.436 0.000 0.645 129 V HN 0.990 nan 8.190 nan 0.000 0.447 130 Q N 0.595 120.352 119.800 -0.072 0.000 2.077 130 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 130 Q C 2.063 178.043 176.000 -0.033 0.000 0.989 130 Q CA 2.384 58.169 55.803 -0.029 0.000 0.853 130 Q CB -0.403 28.332 28.738 -0.005 0.000 0.907 130 Q HN 0.730 nan 8.270 nan 0.000 0.418 131 E N -0.625 119.547 120.200 -0.046 0.000 2.153 131 E HA -0.125 4.226 4.350 0.000 0.000 0.194 131 E C 1.841 178.415 176.600 -0.044 0.000 0.988 131 E CA 1.160 57.535 56.400 -0.042 0.000 0.811 131 E CB -0.077 29.592 29.700 -0.051 0.000 0.746 131 E HN 0.379 nan 8.360 nan 0.000 0.466 132 L N -0.028 121.159 121.223 -0.060 0.000 2.418 132 L HA 0.033 4.373 4.340 0.000 0.000 0.218 132 L C 0.664 177.514 176.870 -0.032 0.000 1.125 132 L CA 0.119 54.928 54.840 -0.052 0.000 0.835 132 L CB 0.423 42.437 42.059 -0.075 0.000 0.953 132 L HN 0.084 nan 8.230 nan 0.000 0.454 133 L N 1.175 122.381 121.223 -0.028 0.000 2.551 133 L HA 0.422 4.762 4.340 0.000 0.000 0.248 133 L C -2.491 174.381 176.870 0.004 0.000 1.509 133 L CA -1.619 53.218 54.840 -0.005 0.000 0.842 133 L CB 0.756 42.816 42.059 0.002 0.000 1.087 133 L HN -0.229 nan 8.230 nan 0.000 0.512 134 P HA 0.215 nan 4.420 nan 0.000 0.272 134 P C 0.221 177.531 177.300 0.017 0.000 1.223 134 P CA 0.275 63.379 63.100 0.006 0.000 0.784 134 P CB 1.002 32.704 31.700 0.002 0.000 0.923 135 A N 1.120 123.950 122.820 0.016 0.000 2.560 135 A HA -0.118 4.202 4.320 0.000 0.000 0.299 135 A C 0.675 178.283 177.584 0.040 0.000 1.484 135 A CA 0.842 52.893 52.037 0.022 0.000 0.749 135 A CB -2.648 16.365 19.000 0.022 0.000 1.072 135 A HN 0.703 nan 8.150 nan 0.000 0.426 136 S N -0.445 115.279 115.700 0.039 0.000 2.580 136 S HA 0.627 5.098 4.470 0.000 0.000 0.274 136 S C 0.022 174.677 174.600 0.093 0.000 1.329 136 S CA -0.393 57.849 58.200 0.071 0.000 1.036 136 S CB 0.958 64.191 63.200 0.055 0.000 0.919 136 S HN 1.300 nan 8.310 nan 0.000 0.515 137 F N 2.247 122.194 119.950 -0.005 0.000 2.563 137 F HA 0.508 5.035 4.527 -0.000 0.000 0.363 137 F C 0.850 176.643 175.800 -0.011 0.000 1.123 137 F CA 1.444 59.439 58.000 -0.007 0.000 1.307 137 F CB 0.018 39.015 39.000 -0.006 0.000 1.115 137 F HN 1.015 nan 8.300 nan 0.000 0.592 138 G N 4.469 112.927 108.800 -0.569 0.000 2.554 138 G HA2 0.310 4.270 3.960 0.000 0.000 0.306 138 G HA3 0.310 4.270 3.960 0.000 0.000 0.306 138 G C -2.647 171.999 174.900 -0.424 0.000 1.320 138 G CA -0.761 44.147 45.100 -0.319 0.000 0.800 138 G HN 0.290 nan 8.290 nan 0.000 0.481 139 P HA -0.125 nan 4.420 nan 0.000 0.217 139 P C 1.537 178.721 177.300 -0.193 0.000 1.151 139 P CA 1.308 64.298 63.100 -0.183 0.000 0.849 139 P CB 0.340 31.960 31.700 -0.133 0.000 0.787 140 E N 0.069 120.153 120.200 -0.194 0.000 2.160 140 E HA -0.221 4.129 4.350 0.000 0.000 0.195 140 E C 1.271 177.756 176.600 -0.191 0.000 0.991 140 E CA 1.399 57.704 56.400 -0.158 0.000 0.810 140 E CB -0.609 29.016 29.700 -0.125 0.000 0.742 140 E HN 0.268 nan 8.360 nan 0.000 0.466 141 D N -0.214 119.989 120.400 -0.328 0.000 2.221 141 D HA -0.122 4.518 4.640 0.000 0.000 0.204 141 D C 1.496 177.691 176.300 -0.175 0.000 0.982 141 D CA 0.786 54.590 54.000 -0.327 0.000 0.857 141 D CB 0.081 40.440 40.800 -0.736 0.000 0.934 141 D HN 0.212 nan 8.370 nan 0.000 0.475 142 L N 0.124 121.251 121.223 -0.160 0.000 2.640 142 L HA 0.177 4.517 4.340 0.000 0.000 0.230 142 L C 0.256 177.098 176.870 -0.048 0.000 1.123 142 L CA -0.128 54.675 54.840 -0.063 0.000 0.900 142 L CB 0.081 42.122 42.059 -0.031 0.000 1.146 142 L HN -0.044 nan 8.230 nan 0.000 0.484 143 Q N 0.989 120.751 119.800 -0.064 0.000 2.300 143 Q HA -0.078 4.262 4.340 0.000 0.000 0.280 143 Q C 1.051 177.034 176.000 -0.029 0.000 1.033 143 Q CA 0.270 56.046 55.803 -0.045 0.000 0.903 143 Q CB 1.247 29.954 28.738 -0.051 0.000 1.195 143 Q HN 0.100 nan 8.270 nan 0.000 0.386 144 K N 2.535 122.922 120.400 -0.021 0.000 2.032 144 K HA -0.103 4.217 4.320 0.000 0.000 0.209 144 K C 0.264 176.856 176.600 -0.013 0.000 1.048 144 K CA 0.932 57.211 56.287 -0.013 0.000 0.927 144 K CB 0.355 32.849 32.500 -0.010 0.000 0.712 144 K HN 0.481 nan 8.250 nan 0.000 0.441 145 I N 2.427 122.987 120.570 -0.016 0.000 2.321 145 I HA 0.184 4.354 4.170 0.000 0.000 0.291 145 I C -0.005 176.102 176.117 -0.018 0.000 0.998 145 I CA -0.062 61.229 61.300 -0.014 0.000 1.227 145 I CB 1.241 39.233 38.000 -0.013 0.000 1.368 145 I HN 0.242 nan 8.210 nan 0.000 0.466 146 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 146 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 146 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 146 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481