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 1tf1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRENLYFQGH MDVLSVAGPF MRRLMLLSGE TVNVAIRNGN EAVLIGQLEC DATA SEQUENCE KSMVRMCAPL GSRLPLHASG AGKALLYPLA EEELMSIILQ TGLQQFTPTT DATA SEQUENCE LVDMPTLLKD LEQARELGYT VDKEEHVVGL NCIASAIYDD VGSVVAAISI DATA SEQUENCE SGPSSRLTED RFVSQGELVR DTARDISTAL GLKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.618 174.900 -0.471 0.000 0.946 1 G CA 0.000 45.008 45.100 -0.153 0.000 0.502 2 R N 0.727 120.614 120.500 -1.022 0.000 2.341 2 R HA 0.082 4.420 4.340 -0.004 0.000 0.213 2 R C 1.354 177.368 176.300 -0.478 0.000 1.082 2 R CA 1.661 56.896 56.100 -1.442 0.000 1.017 2 R CB 0.003 29.597 30.300 -1.178 0.000 0.860 2 R HN 0.302 nan 8.270 nan 0.000 0.473 3 E N 1.818 121.857 120.200 -0.268 0.000 2.502 3 E HA 0.009 4.356 4.350 -0.004 0.000 0.194 3 E C -0.536 176.059 176.600 -0.010 0.000 1.062 3 E CA 0.031 56.376 56.400 -0.092 0.000 0.867 3 E CB -0.156 29.500 29.700 -0.074 0.000 0.888 3 E HN 0.412 nan 8.360 nan 0.000 0.510 4 N N -0.259 118.442 118.700 0.000 0.000 2.472 4 N HA 0.045 4.782 4.740 -0.004 0.000 0.277 4 N C 0.626 176.228 175.510 0.155 0.000 1.081 4 N CA -0.301 52.807 53.050 0.097 0.000 0.973 4 N CB 0.606 39.182 38.487 0.148 0.000 1.105 4 N HN -0.021 nan 8.380 nan 0.000 0.470 5 L N 3.879 125.140 121.223 0.063 0.000 2.127 5 L HA -0.116 4.222 4.340 -0.004 0.000 0.211 5 L C 0.526 177.332 176.870 -0.107 0.000 1.089 5 L CA 1.757 56.552 54.840 -0.076 0.000 0.757 5 L CB -0.547 41.286 42.059 -0.377 0.000 0.899 5 L HN 0.737 nan 8.230 nan 0.000 0.434 6 Y N -2.586 117.830 120.300 0.193 0.000 2.461 6 Y HA 0.082 4.629 4.550 -0.004 0.000 0.277 6 Y C 0.671 176.634 175.900 0.104 0.000 1.182 6 Y CA -1.042 57.142 58.100 0.140 0.000 1.276 6 Y CB -0.477 38.029 38.460 0.076 0.000 1.087 6 Y HN -0.022 nan 8.280 nan 0.000 0.519 7 F N 2.380 122.322 119.950 -0.013 0.000 2.604 7 F HA -0.187 4.337 4.527 -0.004 0.000 0.390 7 F C 1.695 177.403 175.800 -0.152 0.000 1.053 7 F CA -0.273 57.603 58.000 -0.206 0.000 1.256 7 F CB 0.829 39.465 39.000 -0.607 0.000 0.996 7 F HN 0.092 nan 8.300 nan 0.000 0.564 8 Q N 5.035 124.367 119.800 -0.780 0.000 2.152 8 Q HA -0.076 4.261 4.340 -0.004 0.000 0.206 8 Q C 2.233 177.824 176.000 -0.682 0.000 0.985 8 Q CA 2.219 57.663 55.803 -0.599 0.000 0.863 8 Q CB -0.784 27.682 28.738 -0.453 0.000 0.904 8 Q HN 0.937 nan 8.270 nan 0.000 0.422 9 G N -1.052 106.937 108.800 -1.352 0.000 2.442 9 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.219 9 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.219 9 G C 1.013 175.871 174.900 -0.070 0.000 1.141 9 G CA 1.131 45.909 45.100 -0.536 0.000 0.763 9 G HN 0.611 nan 8.290 nan 0.000 0.554 10 H N -0.627 118.428 119.070 -0.024 0.000 2.321 10 H HA -0.008 4.546 4.556 -0.004 0.000 0.300 10 H C 2.757 178.076 175.328 -0.014 0.000 1.087 10 H CA 1.036 57.109 56.048 0.043 0.000 1.319 10 H CB 0.009 29.822 29.762 0.085 0.000 1.379 10 H HN 0.183 nan 8.280 nan 0.000 0.501 11 M N 0.756 120.404 119.600 0.080 0.000 2.213 11 M HA -0.140 4.338 4.480 -0.004 0.000 0.263 11 M C 1.215 177.521 176.300 0.010 0.000 1.062 11 M CA 1.078 56.400 55.300 0.037 0.000 1.105 11 M CB -0.485 32.119 32.600 0.007 0.000 1.385 11 M HN 0.278 nan 8.290 nan 0.000 0.417 12 D N 0.179 120.564 120.400 -0.024 0.000 2.144 12 D HA -0.070 4.568 4.640 -0.004 0.000 0.200 12 D C 2.307 178.619 176.300 0.021 0.000 0.978 12 D CA 0.913 54.903 54.000 -0.016 0.000 0.833 12 D CB -0.183 40.590 40.800 -0.046 0.000 0.961 12 D HN 0.150 nan 8.370 nan 0.000 0.470 13 V N 1.209 121.147 119.914 0.039 0.000 2.295 13 V HA -0.216 3.902 4.120 -0.004 0.000 0.246 13 V C 2.646 178.769 176.094 0.048 0.000 1.049 13 V CA 1.154 63.481 62.300 0.046 0.000 1.024 13 V CB -0.471 31.381 31.823 0.048 0.000 0.648 13 V HN 0.199 nan 8.190 nan 0.000 0.447 14 L N 0.825 122.074 121.223 0.044 0.000 2.083 14 L HA -0.169 4.168 4.340 -0.004 0.000 0.209 14 L C 2.740 179.636 176.870 0.043 0.000 1.083 14 L CA 1.863 56.727 54.840 0.041 0.000 0.752 14 L CB -0.800 41.280 42.059 0.035 0.000 0.899 14 L HN 0.574 nan 8.230 nan 0.000 0.433 15 S N -0.221 115.502 115.700 0.037 0.000 2.399 15 S HA -0.135 4.333 4.470 -0.004 0.000 0.231 15 S C 1.746 176.377 174.600 0.051 0.000 1.022 15 S CA 1.226 59.446 58.200 0.034 0.000 0.983 15 S CB -0.698 62.515 63.200 0.021 0.000 0.803 15 S HN 0.382 nan 8.310 nan 0.000 0.480 16 V N -1.726 118.235 119.914 0.079 0.000 3.471 16 V HA 0.609 4.727 4.120 -0.004 0.000 0.258 16 V C 2.345 178.577 176.094 0.231 0.000 1.192 16 V CA 0.474 62.856 62.300 0.137 0.000 1.116 16 V CB -0.765 31.143 31.823 0.142 0.000 0.792 16 V HN 0.472 nan 8.190 nan 0.000 0.459 17 A N 1.520 124.447 122.820 0.179 0.000 2.066 17 A HA 0.196 4.514 4.320 -0.004 0.000 0.218 17 A C 2.308 179.992 177.584 0.166 0.000 1.157 17 A CA 1.422 53.601 52.037 0.235 0.000 0.670 17 A CB -1.269 17.807 19.000 0.127 0.000 0.804 17 A HN 0.724 nan 8.150 nan 0.000 0.453 18 G N 1.040 109.875 108.800 0.058 0.000 2.681 18 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.220 18 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.220 18 G C -0.191 174.655 174.900 -0.091 0.000 1.210 18 G CA 1.564 46.655 45.100 -0.014 0.000 0.783 18 G HN 0.498 nan 8.290 nan 0.000 0.609 19 P HA -0.055 nan 4.420 nan 0.000 0.216 19 P C 1.420 178.448 177.300 -0.454 0.000 1.150 19 P CA 1.001 63.846 63.100 -0.425 0.000 0.837 19 P CB -0.158 31.134 31.700 -0.679 0.000 0.786 20 F N -2.061 117.890 119.950 0.002 0.000 2.293 20 F HA 0.043 4.569 4.527 -0.002 0.000 0.297 20 F C 2.407 178.206 175.800 -0.002 0.000 1.089 20 F CA 1.018 59.019 58.000 0.002 0.000 1.377 20 F CB -1.226 37.777 39.000 0.004 0.000 1.051 20 F HN -0.182 nan 8.300 nan 0.000 0.511 21 M N -0.467 119.206 119.600 0.121 0.000 2.175 21 M HA -0.142 4.336 4.480 -0.004 0.000 0.264 21 M C 2.294 178.610 176.300 0.026 0.000 1.063 21 M CA 1.521 56.861 55.300 0.067 0.000 1.119 21 M CB -0.322 32.306 32.600 0.045 0.000 1.377 21 M HN -0.015 nan 8.290 nan 0.000 0.415 22 R N -0.287 120.208 120.500 -0.009 0.000 2.073 22 R HA -0.150 4.187 4.340 -0.004 0.000 0.234 22 R C 2.310 178.603 176.300 -0.011 0.000 1.134 22 R CA 1.569 57.656 56.100 -0.022 0.000 0.952 22 R CB -0.480 29.789 30.300 -0.052 0.000 0.850 22 R HN 0.347 nan 8.270 nan 0.000 0.433 23 R N 0.861 121.355 120.500 -0.010 0.000 2.081 23 R HA -0.153 4.185 4.340 -0.004 0.000 0.235 23 R C 2.240 178.557 176.300 0.028 0.000 1.131 23 R CA 1.255 57.361 56.100 0.010 0.000 0.960 23 R CB -0.284 30.034 30.300 0.030 0.000 0.856 23 R HN 0.117 nan 8.270 nan 0.000 0.436 24 L N 0.643 121.893 121.223 0.045 0.000 2.056 24 L HA -0.131 4.207 4.340 -0.004 0.000 0.207 24 L C 2.230 179.111 176.870 0.019 0.000 1.078 24 L CA 1.733 56.595 54.840 0.037 0.000 0.749 24 L CB -0.519 41.569 42.059 0.048 0.000 0.901 24 L HN 0.314 nan 8.230 nan 0.000 0.433 25 M N -0.962 118.646 119.600 0.015 0.000 2.117 25 M HA -0.179 4.298 4.480 -0.004 0.000 0.262 25 M C 2.257 178.560 176.300 0.004 0.000 1.065 25 M CA 2.045 57.349 55.300 0.007 0.000 1.114 25 M CB -0.722 31.880 32.600 0.003 0.000 1.361 25 M HN 0.442 nan 8.290 nan 0.000 0.408 26 L N 0.831 122.056 121.223 0.003 0.000 2.046 26 L HA -0.140 4.197 4.340 -0.004 0.000 0.208 26 L C 2.069 178.941 176.870 0.003 0.000 1.077 26 L CA 1.710 56.550 54.840 0.001 0.000 0.747 26 L CB -0.698 41.360 42.059 -0.002 0.000 0.896 26 L HN 0.350 nan 8.230 nan 0.000 0.432 27 L N -0.708 120.519 121.223 0.007 0.000 2.156 27 L HA -0.073 4.265 4.340 -0.004 0.000 0.208 27 L C 2.502 179.374 176.870 0.004 0.000 1.095 27 L CA 1.174 56.018 54.840 0.007 0.000 0.770 27 L CB -0.558 41.508 42.059 0.011 0.000 0.914 27 L HN 0.537 nan 8.230 nan 0.000 0.439 28 S N -1.208 114.495 115.700 0.005 0.000 2.470 28 S HA 0.122 4.590 4.470 -0.004 0.000 0.222 28 S C 1.621 176.225 174.600 0.006 0.000 1.024 28 S CA 0.455 58.658 58.200 0.004 0.000 0.931 28 S CB 0.502 63.703 63.200 0.002 0.000 0.791 28 S HN 0.449 nan 8.310 nan 0.000 0.513 29 G N 0.908 109.710 108.800 0.004 0.000 2.153 29 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.252 29 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.252 29 G C -0.212 174.690 174.900 0.004 0.000 0.994 29 G CA 0.489 45.592 45.100 0.004 0.000 0.698 29 G HN 0.559 nan 8.290 nan 0.000 0.521 30 E N -0.472 119.730 120.200 0.004 0.000 2.410 30 E HA 0.530 4.878 4.350 -0.004 0.000 0.269 30 E C 0.011 176.611 176.600 0.001 0.000 0.937 30 E CA -0.546 55.856 56.400 0.003 0.000 0.793 30 E CB 0.825 30.528 29.700 0.006 0.000 1.314 30 E HN 0.057 nan 8.360 nan 0.000 0.447 31 T N 0.740 115.293 114.554 -0.002 0.000 2.916 31 T HA 0.216 4.564 4.350 -0.004 0.000 0.303 31 T C 0.084 174.781 174.700 -0.004 0.000 1.025 31 T CA -0.110 61.988 62.100 -0.004 0.000 1.142 31 T CB 0.301 69.165 68.868 -0.007 0.000 0.947 31 T HN 0.072 nan 8.240 nan 0.000 0.544 32 V N 5.482 125.395 119.914 -0.002 0.000 2.435 32 V HA 0.437 4.555 4.120 -0.004 0.000 0.290 32 V C 0.103 176.193 176.094 -0.005 0.000 1.030 32 V CA -0.922 61.377 62.300 -0.001 0.000 0.881 32 V CB 1.602 33.430 31.823 0.008 0.000 0.983 32 V HN 0.806 nan 8.190 nan 0.000 0.445 33 N N 2.545 121.238 118.700 -0.011 0.000 2.292 33 N HA 0.673 5.411 4.740 -0.004 0.000 0.303 33 N C -1.377 174.117 175.510 -0.026 0.000 1.140 33 N CA -0.416 52.623 53.050 -0.020 0.000 0.788 33 N CB 2.715 41.186 38.487 -0.027 0.000 1.361 33 N HN 0.339 nan 8.380 nan 0.000 0.489 34 V N 0.809 120.703 119.914 -0.033 0.000 2.444 34 V HA 0.727 4.845 4.120 -0.004 0.000 0.294 34 V C -0.314 175.736 176.094 -0.073 0.000 1.022 34 V CA -0.663 61.609 62.300 -0.046 0.000 0.850 34 V CB 1.204 33.010 31.823 -0.030 0.000 0.992 34 V HN 0.843 nan 8.190 nan 0.000 0.426 35 A N 5.476 128.239 122.820 -0.095 0.000 2.384 35 A HA 1.039 5.357 4.320 -0.004 0.000 0.312 35 A C -0.931 176.554 177.584 -0.166 0.000 1.113 35 A CA -0.555 51.407 52.037 -0.125 0.000 0.779 35 A CB 1.667 20.599 19.000 -0.114 0.000 1.307 35 A HN 0.995 nan 8.150 nan 0.000 0.436 36 I N -1.977 118.460 120.570 -0.221 0.000 3.145 36 I HA 0.715 4.883 4.170 -0.004 0.000 0.313 36 I C -0.135 175.855 176.117 -0.212 0.000 1.122 36 I CA -1.003 60.128 61.300 -0.282 0.000 0.987 36 I CB 1.677 39.291 38.000 -0.642 0.000 1.236 36 I HN 0.691 nan 8.210 nan 0.000 0.453 37 R N 2.739 123.145 120.500 -0.158 0.000 2.308 37 R HA 0.478 4.816 4.340 -0.004 0.000 0.305 37 R C -1.065 175.191 176.300 -0.074 0.000 1.053 37 R CA -0.237 55.803 56.100 -0.100 0.000 0.957 37 R CB 0.435 30.692 30.300 -0.071 0.000 1.022 37 R HN 0.940 nan 8.270 nan 0.000 0.461 38 N N 2.682 121.345 118.700 -0.062 0.000 2.493 38 N HA 0.118 4.855 4.740 -0.004 0.000 0.279 38 N C -0.509 174.984 175.510 -0.028 0.000 1.082 38 N CA 0.525 53.554 53.050 -0.035 0.000 0.963 38 N CB 1.776 40.237 38.487 -0.043 0.000 1.627 38 N HN 0.832 nan 8.380 nan 0.000 0.499 39 G N 3.188 111.978 108.800 -0.017 0.000 2.273 39 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.280 39 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.280 39 G C 0.280 175.176 174.900 -0.007 0.000 1.047 39 G CA 0.593 45.688 45.100 -0.009 0.000 0.869 39 G HN 0.903 nan 8.290 nan 0.000 0.502 40 N N -0.934 117.758 118.700 -0.012 0.000 2.725 40 N HA -0.151 4.587 4.740 -0.004 0.000 0.249 40 N C 0.198 175.706 175.510 -0.004 0.000 1.103 40 N CA 2.120 55.166 53.050 -0.007 0.000 0.707 40 N CB -0.763 37.726 38.487 0.004 0.000 1.043 40 N HN 0.948 nan 8.380 nan 0.000 0.553 41 E N -0.968 119.218 120.200 -0.024 0.000 2.416 41 E HA 0.727 5.074 4.350 -0.004 0.000 0.273 41 E C -0.744 175.812 176.600 -0.073 0.000 0.935 41 E CA -0.881 55.494 56.400 -0.042 0.000 0.784 41 E CB 1.553 31.233 29.700 -0.033 0.000 1.301 41 E HN 0.177 nan 8.360 nan 0.000 0.454 42 A N 1.369 124.129 122.820 -0.101 0.000 2.260 42 A HA 0.518 4.836 4.320 -0.004 0.000 0.308 42 A C -0.600 176.918 177.584 -0.109 0.000 1.254 42 A CA -0.470 51.497 52.037 -0.116 0.000 0.874 42 A CB 0.410 19.330 19.000 -0.134 0.000 1.153 42 A HN 0.257 nan 8.150 nan 0.000 0.527 43 V N 4.278 124.122 119.914 -0.116 0.000 2.459 43 V HA 0.268 4.386 4.120 -0.004 0.000 0.295 43 V C 0.093 176.121 176.094 -0.111 0.000 1.029 43 V CA -0.480 61.757 62.300 -0.105 0.000 0.874 43 V CB 1.521 33.275 31.823 -0.114 0.000 0.985 43 V HN 0.775 nan 8.190 nan 0.000 0.438 44 L N 6.164 127.337 121.223 -0.082 0.000 2.369 44 L HA 0.318 4.655 4.340 -0.004 0.000 0.279 44 L C 1.046 177.873 176.870 -0.072 0.000 1.108 44 L CA 0.208 55.005 54.840 -0.071 0.000 0.852 44 L CB 0.434 42.465 42.059 -0.046 0.000 1.169 44 L HN 0.789 nan 8.230 nan 0.000 0.452 45 I N -0.708 119.814 120.570 -0.079 0.000 4.187 45 I HA 0.445 4.612 4.170 -0.004 0.000 0.326 45 I C 0.736 176.833 176.117 -0.034 0.000 1.302 45 I CA -0.109 61.150 61.300 -0.068 0.000 1.196 45 I CB 0.724 38.666 38.000 -0.098 0.000 1.095 45 I HN 0.476 nan 8.210 nan 0.000 0.411 46 G N 1.071 109.853 108.800 -0.030 0.000 2.612 46 G HA2 0.659 4.616 3.960 -0.004 0.000 0.298 46 G HA3 0.659 4.616 3.960 -0.004 0.000 0.298 46 G C -1.894 172.999 174.900 -0.012 0.000 1.336 46 G CA -0.416 44.677 45.100 -0.012 0.000 0.953 46 G HN 0.236 nan 8.290 nan 0.000 0.482 47 Q N -0.146 119.651 119.800 -0.005 0.000 2.438 47 Q HA 0.537 4.875 4.340 -0.004 0.000 0.272 47 Q C -2.389 173.610 176.000 -0.002 0.000 0.994 47 Q CA -0.816 54.984 55.803 -0.006 0.000 0.887 47 Q CB 2.634 31.367 28.738 -0.008 0.000 1.432 47 Q HN 0.614 nan 8.270 nan 0.000 0.392 48 L N 2.782 124.004 121.223 -0.001 0.000 2.518 48 L HA 0.457 4.795 4.340 -0.004 0.000 0.262 48 L C -1.185 175.684 176.870 -0.002 0.000 0.982 48 L CA 0.086 54.925 54.840 -0.001 0.000 0.873 48 L CB 1.739 43.798 42.059 0.001 0.000 1.198 48 L HN 0.660 nan 8.230 nan 0.000 0.427 49 E N 2.833 123.031 120.200 -0.003 0.000 2.398 49 E HA 0.235 4.582 4.350 -0.004 0.000 0.263 49 E C 0.209 176.807 176.600 -0.003 0.000 1.046 49 E CA -0.104 56.294 56.400 -0.004 0.000 0.908 49 E CB 0.719 30.417 29.700 -0.004 0.000 0.963 49 E HN 0.805 nan 8.360 nan 0.000 0.431 50 C N 1.163 120.461 119.300 -0.003 0.000 2.553 50 C HA 0.241 4.699 4.460 -0.004 0.000 0.345 50 C C 1.094 176.082 174.990 -0.003 0.000 1.369 50 C CA -0.621 58.396 59.018 -0.002 0.000 2.447 50 C CB 0.169 27.909 27.740 -0.001 0.000 2.358 50 C HN 0.764 nan 8.230 nan 0.000 0.676 51 K N 0.407 120.806 120.400 -0.003 0.000 2.404 51 K HA 0.097 4.415 4.320 -0.004 0.000 0.194 51 K C 0.882 177.481 176.600 -0.003 0.000 1.023 51 K CA 0.219 56.504 56.287 -0.003 0.000 1.094 51 K CB 0.120 32.618 32.500 -0.003 0.000 0.841 51 K HN 0.630 nan 8.250 nan 0.000 0.523 52 S N 0.753 116.452 115.700 -0.002 0.000 2.565 52 S HA 0.151 4.618 4.470 -0.004 0.000 0.276 52 S C 1.192 175.790 174.600 -0.002 0.000 1.326 52 S CA -0.431 57.768 58.200 -0.002 0.000 1.045 52 S CB 0.630 63.830 63.200 -0.001 0.000 0.918 52 S HN 0.148 nan 8.310 nan 0.000 0.505 53 M N 3.506 123.105 119.600 -0.002 0.000 2.279 53 M HA 0.008 4.486 4.480 -0.004 0.000 0.264 53 M C 0.508 176.807 176.300 -0.003 0.000 1.062 53 M CA 0.843 56.141 55.300 -0.003 0.000 1.099 53 M CB 0.072 32.670 32.600 -0.002 0.000 1.394 53 M HN 0.460 nan 8.290 nan 0.000 0.426 54 V N 2.198 122.110 119.914 -0.003 0.000 2.384 54 V HA 0.522 4.639 4.120 -0.004 0.000 0.287 54 V C -0.306 175.786 176.094 -0.003 0.000 1.020 54 V CA -0.375 61.923 62.300 -0.003 0.000 0.850 54 V CB 0.985 32.806 31.823 -0.002 0.000 0.987 54 V HN 0.514 nan 8.190 nan 0.000 0.436 55 R N 4.933 125.429 120.500 -0.005 0.000 2.835 55 R HA 0.471 4.809 4.340 -0.004 0.000 0.271 55 R C -1.306 174.987 176.300 -0.011 0.000 1.013 55 R CA -1.013 55.084 56.100 -0.006 0.000 0.876 55 R CB 1.072 31.369 30.300 -0.005 0.000 1.348 55 R HN 0.523 nan 8.270 nan 0.000 0.453 56 M N 1.919 121.512 119.600 -0.012 0.000 2.180 56 M HA 0.371 4.848 4.480 -0.004 0.000 0.358 56 M C -0.639 175.651 176.300 -0.016 0.000 1.233 56 M CA -0.310 54.979 55.300 -0.019 0.000 1.114 56 M CB 0.716 33.304 32.600 -0.019 0.000 1.594 56 M HN 0.865 nan 8.290 nan 0.000 0.467 57 C N 3.154 122.442 119.300 -0.019 0.000 3.177 57 C HA 0.737 5.195 4.460 -0.004 0.000 0.264 57 C C 0.410 175.390 174.990 -0.016 0.000 2.151 57 C CA -0.939 58.070 59.018 -0.015 0.000 1.254 57 C CB -1.392 26.341 27.740 -0.011 0.000 2.264 57 C HN 0.957 nan 8.230 nan 0.000 0.571 58 A N 2.718 125.526 122.820 -0.019 0.000 2.445 58 A HA 0.695 5.013 4.320 -0.004 0.000 0.242 58 A C -1.821 175.756 177.584 -0.012 0.000 1.075 58 A CA -0.492 51.535 52.037 -0.017 0.000 0.777 58 A CB 0.096 19.084 19.000 -0.019 0.000 1.013 58 A HN 0.635 nan 8.150 nan 0.000 0.493 59 P HA 0.272 nan 4.420 nan 0.000 0.276 59 P C -0.369 176.927 177.300 -0.007 0.000 1.244 59 P CA -0.357 62.740 63.100 -0.004 0.000 0.801 59 P CB 0.567 32.267 31.700 0.000 0.000 1.006 60 L N 0.521 121.740 121.223 -0.005 0.000 2.483 60 L HA 0.188 4.526 4.340 -0.004 0.000 0.275 60 L C 1.844 178.707 176.870 -0.012 0.000 1.220 60 L CA 1.260 56.093 54.840 -0.011 0.000 0.833 60 L CB -0.604 41.453 42.059 -0.005 0.000 1.102 60 L HN 0.877 nan 8.230 nan 0.000 0.490 61 G N 1.533 110.317 108.800 -0.027 0.000 2.217 61 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.246 61 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.246 61 G C 0.384 175.269 174.900 -0.025 0.000 0.990 61 G CA 0.148 45.230 45.100 -0.030 0.000 0.627 61 G HN 0.560 nan 8.290 nan 0.000 0.522 62 S N 0.966 116.654 115.700 -0.019 0.000 2.558 62 S HA 0.419 4.887 4.470 -0.004 0.000 0.288 62 S C 0.674 175.260 174.600 -0.023 0.000 1.318 62 S CA 0.109 58.303 58.200 -0.011 0.000 1.056 62 S CB 0.675 63.873 63.200 -0.005 0.000 0.853 62 S HN 0.515 nan 8.310 nan 0.000 0.505 63 R N 2.088 122.579 120.500 -0.014 0.000 2.295 63 R HA 0.491 4.829 4.340 -0.004 0.000 0.324 63 R C -0.722 175.548 176.300 -0.051 0.000 0.968 63 R CA -0.392 55.688 56.100 -0.032 0.000 0.837 63 R CB 0.700 30.992 30.300 -0.014 0.000 1.133 63 R HN 0.483 nan 8.270 nan 0.000 0.450 64 L N 4.218 125.375 121.223 -0.111 0.000 2.330 64 L HA 0.582 4.919 4.340 -0.004 0.000 0.271 64 L C -2.050 174.629 176.870 -0.317 0.000 1.013 64 L CA -2.537 52.154 54.840 -0.249 0.000 0.816 64 L CB 1.930 43.841 42.059 -0.247 0.000 1.287 64 L HN 0.337 nan 8.230 nan 0.000 0.435 65 P HA 0.044 nan 4.420 nan 0.000 0.276 65 P C 0.341 177.440 177.300 -0.334 0.000 1.230 65 P CA -0.474 62.392 63.100 -0.390 0.000 0.776 65 P CB 1.529 32.828 31.700 -0.667 0.000 0.888 66 L N 3.416 124.578 121.223 -0.102 0.000 2.141 66 L HA -0.143 4.195 4.340 -0.004 0.000 0.209 66 L C 2.336 179.169 176.870 -0.060 0.000 1.094 66 L CA 2.123 56.922 54.840 -0.067 0.000 0.763 66 L CB -2.004 40.064 42.059 0.015 0.000 0.908 66 L HN 0.612 nan 8.230 nan 0.000 0.437 67 H N -3.852 115.189 119.070 -0.048 0.000 2.553 67 H HA 0.450 5.005 4.556 -0.003 0.000 0.265 67 H C 1.445 176.760 175.328 -0.021 0.000 0.964 67 H CA 0.743 56.782 56.048 -0.015 0.000 1.156 67 H CB 0.060 29.837 29.762 0.026 0.000 1.411 67 H HN 0.122 nan 8.280 nan 0.000 0.558 68 A N 0.525 122.952 122.820 -0.656 0.000 2.456 68 A HA 0.293 4.610 4.320 -0.004 0.000 0.237 68 A C 0.689 178.059 177.584 -0.357 0.000 1.217 68 A CA 0.119 51.874 52.037 -0.470 0.000 0.962 68 A CB 0.297 18.950 19.000 -0.579 0.000 1.079 68 A HN 0.420 nan 8.150 nan 0.000 0.536 69 S N -1.661 113.812 115.700 -0.379 0.000 2.578 69 S HA 0.579 5.046 4.470 -0.004 0.000 0.301 69 S C 1.191 175.707 174.600 -0.140 0.000 1.091 69 S CA 0.041 58.090 58.200 -0.252 0.000 1.032 69 S CB 1.408 64.406 63.200 -0.336 0.000 1.064 69 S HN 0.488 nan 8.310 nan 0.000 0.508 70 G N 1.009 109.760 108.800 -0.082 0.000 2.421 70 G HA2 -0.022 3.936 3.960 -0.004 0.000 0.216 70 G HA3 -0.022 3.936 3.960 -0.004 0.000 0.216 70 G C 1.481 176.353 174.900 -0.047 0.000 1.171 70 G CA 0.777 45.846 45.100 -0.051 0.000 0.775 70 G HN 1.101 nan 8.290 nan 0.000 0.543 71 A N 0.923 123.702 122.820 -0.068 0.000 1.883 71 A HA 0.118 4.435 4.320 -0.004 0.000 0.217 71 A C 2.730 180.253 177.584 -0.101 0.000 1.186 71 A CA 2.213 54.203 52.037 -0.079 0.000 0.624 71 A CB -1.163 17.786 19.000 -0.084 0.000 0.822 71 A HN 0.560 nan 8.150 nan 0.000 0.444 72 G N -0.380 108.345 108.800 -0.126 0.000 2.418 72 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.217 72 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.217 72 G C 1.650 176.499 174.900 -0.085 0.000 1.158 72 G CA 1.073 46.097 45.100 -0.127 0.000 0.771 72 G HN 0.582 nan 8.290 nan 0.000 0.545 73 K N 0.583 120.952 120.400 -0.053 0.000 2.211 73 K HA 0.088 4.405 4.320 -0.004 0.000 0.203 73 K C 2.819 179.447 176.600 0.046 0.000 1.050 73 K CA 0.810 57.107 56.287 0.017 0.000 0.945 73 K CB -0.118 32.408 32.500 0.044 0.000 0.732 73 K HN 0.289 nan 8.250 nan 0.000 0.451 74 A N 1.172 123.983 122.820 -0.016 0.000 2.014 74 A HA -0.051 4.267 4.320 -0.004 0.000 0.218 74 A C 1.992 179.323 177.584 -0.421 0.000 1.163 74 A CA 0.934 52.867 52.037 -0.174 0.000 0.652 74 A CB -0.364 18.589 19.000 -0.079 0.000 0.808 74 A HN 0.142 nan 8.150 nan 0.000 0.449 75 L N -0.849 120.228 121.223 -0.244 0.000 2.313 75 L HA -0.018 4.320 4.340 -0.004 0.000 0.214 75 L C 2.207 178.960 176.870 -0.195 0.000 1.119 75 L CA 0.480 55.182 54.840 -0.230 0.000 0.809 75 L CB -0.281 41.685 42.059 -0.155 0.000 0.933 75 L HN 0.349 nan 8.230 nan 0.000 0.449 76 L N -1.310 119.830 121.223 -0.138 0.000 2.202 76 L HA -0.128 4.209 4.340 -0.004 0.000 0.205 76 L C 2.676 179.538 176.870 -0.013 0.000 1.083 76 L CA 0.558 55.365 54.840 -0.055 0.000 0.790 76 L CB -0.609 41.455 42.059 0.009 0.000 0.942 76 L HN 0.284 nan 8.230 nan 0.000 0.452 77 Y N 0.168 120.464 120.300 -0.006 0.000 2.315 77 Y HA -0.030 4.517 4.550 -0.005 0.000 0.288 77 Y C -0.803 175.116 175.900 0.031 0.000 1.154 77 Y CA 0.132 58.235 58.100 0.006 0.000 1.229 77 Y CB -2.451 36.006 38.460 -0.005 0.000 0.980 77 Y HN 0.174 nan 8.280 nan 0.000 0.540 78 P HA 0.038 nan 4.420 nan 0.000 0.236 78 P C -0.035 177.313 177.300 0.080 0.000 1.177 78 P CA 0.619 63.785 63.100 0.110 0.000 0.773 78 P CB 0.141 31.891 31.700 0.082 0.000 0.878 79 L N -0.392 120.853 121.223 0.038 0.000 2.436 79 L HA 0.346 4.684 4.340 -0.004 0.000 0.265 79 L C 0.874 177.766 176.870 0.036 0.000 1.168 79 L CA -1.132 53.724 54.840 0.028 0.000 0.815 79 L CB 0.100 42.162 42.059 0.006 0.000 1.109 79 L HN -0.078 nan 8.230 nan 0.000 0.462 80 A N 1.248 124.083 122.820 0.025 0.000 2.407 80 A HA 0.071 4.388 4.320 -0.004 0.000 0.248 80 A C 1.173 178.768 177.584 0.018 0.000 1.082 80 A CA -0.257 51.793 52.037 0.022 0.000 0.785 80 A CB 0.299 19.307 19.000 0.014 0.000 1.020 80 A HN 0.955 nan 8.150 nan 0.000 0.489 81 E N 0.508 120.719 120.200 0.018 0.000 2.187 81 E HA -0.270 4.077 4.350 -0.004 0.000 0.199 81 E C 1.386 177.991 176.600 0.009 0.000 1.004 81 E CA 1.923 58.332 56.400 0.015 0.000 0.813 81 E CB 0.069 29.776 29.700 0.012 0.000 0.736 81 E HN 0.795 nan 8.360 nan 0.000 0.468 82 E N 0.487 120.691 120.200 0.006 0.000 2.106 82 E HA -0.201 4.146 4.350 -0.004 0.000 0.192 82 E C 1.724 178.325 176.600 0.001 0.000 0.984 82 E CA 1.398 57.800 56.400 0.003 0.000 0.806 82 E CB -0.073 29.628 29.700 0.001 0.000 0.750 82 E HN 0.217 nan 8.360 nan 0.000 0.458 83 E N -0.460 119.741 120.200 0.002 0.000 2.072 83 E HA -0.114 4.234 4.350 -0.004 0.000 0.191 83 E C 1.743 178.343 176.600 0.000 0.000 0.985 83 E CA 0.674 57.073 56.400 -0.001 0.000 0.801 83 E CB -0.359 29.341 29.700 -0.001 0.000 0.750 83 E HN 0.187 nan 8.360 nan 0.000 0.452 84 L N 0.217 121.444 121.223 0.005 0.000 2.042 84 L HA -0.146 4.192 4.340 -0.004 0.000 0.210 84 L C 2.311 179.183 176.870 0.003 0.000 1.076 84 L CA 1.629 56.474 54.840 0.008 0.000 0.749 84 L CB -0.798 41.271 42.059 0.017 0.000 0.893 84 L HN 0.316 nan 8.230 nan 0.000 0.432 85 M N -1.721 117.879 119.600 0.001 0.000 2.159 85 M HA -0.167 4.310 4.480 -0.004 0.000 0.263 85 M C 2.440 178.736 176.300 -0.007 0.000 1.063 85 M CA 1.304 56.602 55.300 -0.004 0.000 1.110 85 M CB -1.228 31.370 32.600 -0.003 0.000 1.374 85 M HN 0.191 nan 8.290 nan 0.000 0.411 86 S N 0.770 116.466 115.700 -0.006 0.000 2.368 86 S HA -0.030 4.438 4.470 -0.004 0.000 0.225 86 S C 1.945 176.539 174.600 -0.009 0.000 1.030 86 S CA 0.959 59.154 58.200 -0.008 0.000 0.999 86 S CB -0.177 63.018 63.200 -0.007 0.000 0.844 86 S HN 0.370 nan 8.310 nan 0.000 0.459 87 I N 1.354 121.919 120.570 -0.007 0.000 2.163 87 I HA -0.160 4.007 4.170 -0.004 0.000 0.240 87 I C 1.854 177.965 176.117 -0.010 0.000 1.081 87 I CA 0.886 62.182 61.300 -0.006 0.000 1.353 87 I CB -0.345 37.655 38.000 -0.000 0.000 1.054 87 I HN 0.261 nan 8.210 nan 0.000 0.407 88 I N 0.382 120.942 120.570 -0.016 0.000 2.394 88 I HA -0.230 3.937 4.170 -0.004 0.000 0.251 88 I C 2.488 178.581 176.117 -0.039 0.000 1.136 88 I CA 1.259 62.537 61.300 -0.037 0.000 1.425 88 I CB -1.285 36.690 38.000 -0.042 0.000 1.079 88 I HN 0.266 nan 8.210 nan 0.000 0.425 89 L N 1.107 122.315 121.223 -0.026 0.000 2.079 89 L HA -0.225 4.113 4.340 -0.004 0.000 0.210 89 L C 2.437 179.293 176.870 -0.023 0.000 1.081 89 L CA 1.934 56.760 54.840 -0.024 0.000 0.752 89 L CB -0.682 41.367 42.059 -0.016 0.000 0.896 89 L HN 0.306 nan 8.230 nan 0.000 0.433 90 Q N -1.518 118.271 119.800 -0.018 0.000 2.163 90 Q HA -0.074 4.264 4.340 -0.004 0.000 0.198 90 Q C 2.009 178.001 176.000 -0.013 0.000 0.954 90 Q CA 1.689 57.484 55.803 -0.013 0.000 0.851 90 Q CB -0.168 28.565 28.738 -0.008 0.000 0.928 90 Q HN 0.725 nan 8.270 nan 0.000 0.459 91 T N -2.279 112.266 114.554 -0.015 0.000 2.978 91 T HA 0.272 4.620 4.350 -0.004 0.000 0.262 91 T C 1.115 175.788 174.700 -0.045 0.000 1.063 91 T CA 0.549 62.644 62.100 -0.009 0.000 1.140 91 T CB -0.012 68.866 68.868 0.017 0.000 0.886 91 T HN 0.454 nan 8.240 nan 0.000 0.470 92 G N 1.121 109.872 108.800 -0.082 0.000 2.725 92 G HA2 -0.084 3.873 3.960 -0.004 0.000 0.220 92 G HA3 -0.084 3.873 3.960 -0.004 0.000 0.220 92 G C -0.596 174.152 174.900 -0.253 0.000 1.357 92 G CA -0.348 44.682 45.100 -0.117 0.000 0.866 92 G HN 0.693 nan 8.290 nan 0.000 0.548 93 L N 0.635 121.690 121.223 -0.280 0.000 2.637 93 L HA 0.359 4.697 4.340 -0.004 0.000 0.241 93 L C 0.624 177.366 176.870 -0.212 0.000 1.398 93 L CA -0.536 53.997 54.840 -0.511 0.000 0.895 93 L CB 1.186 43.068 42.059 -0.296 0.000 1.183 93 L HN 0.767 nan 8.230 nan 0.000 0.497 94 Q N 1.997 121.732 119.800 -0.109 0.000 2.304 94 Q HA -0.034 4.304 4.340 -0.004 0.000 0.301 94 Q C -0.095 175.862 176.000 -0.072 0.000 1.063 94 Q CA 0.743 56.480 55.803 -0.111 0.000 0.947 94 Q CB 0.731 29.334 28.738 -0.225 0.000 1.201 94 Q HN 0.463 nan 8.270 nan 0.000 0.389 95 Q N 3.144 122.833 119.800 -0.185 0.000 2.256 95 Q HA 0.197 4.534 4.340 -0.004 0.000 0.254 95 Q C -0.819 175.019 176.000 -0.270 0.000 0.916 95 Q CA -0.231 55.526 55.803 -0.077 0.000 0.932 95 Q CB 0.524 29.243 28.738 -0.032 0.000 1.207 95 Q HN 0.873 nan 8.270 nan 0.000 0.426 96 F N 0.746 120.750 119.950 0.089 0.000 2.653 96 F HA 0.138 4.663 4.527 -0.002 0.000 0.288 96 F C 0.965 176.801 175.800 0.061 0.000 1.121 96 F CA 0.236 58.288 58.000 0.085 0.000 1.384 96 F CB 1.113 40.192 39.000 0.132 0.000 1.115 96 F HN 0.589 nan 8.300 nan 0.000 0.599 97 T N -3.650 111.037 114.554 0.221 0.000 2.778 97 T HA 0.327 4.675 4.350 -0.004 0.000 0.293 97 T C -2.319 172.438 174.700 0.094 0.000 1.144 97 T CA -1.699 60.481 62.100 0.134 0.000 1.010 97 T CB 1.606 70.549 68.868 0.125 0.000 1.325 97 T HN -0.329 nan 8.240 nan 0.000 0.515 98 P HA 0.019 nan 4.420 nan 0.000 0.225 98 P C 1.112 178.448 177.300 0.058 0.000 1.148 98 P CA 1.182 64.314 63.100 0.053 0.000 0.779 98 P CB -0.292 31.433 31.700 0.041 0.000 0.780 99 T N -5.399 109.197 114.554 0.070 0.000 3.129 99 T HA 0.144 4.492 4.350 -0.004 0.000 0.267 99 T C 0.584 175.334 174.700 0.084 0.000 1.018 99 T CA -0.284 61.857 62.100 0.068 0.000 0.903 99 T CB -1.076 67.828 68.868 0.061 0.000 1.067 99 T HN -0.136 nan 8.240 nan 0.000 0.549 100 T N 3.300 117.922 114.554 0.112 0.000 2.937 100 T HA 0.236 4.584 4.350 -0.004 0.000 0.316 100 T C 0.290 175.068 174.700 0.131 0.000 1.079 100 T CA -0.075 62.114 62.100 0.147 0.000 1.131 100 T CB 0.232 69.240 68.868 0.233 0.000 1.000 100 T HN 0.346 nan 8.240 nan 0.000 0.549 101 L N 3.535 124.844 121.223 0.143 0.000 2.325 101 L HA 0.254 4.592 4.340 -0.004 0.000 0.284 101 L C 1.070 178.035 176.870 0.159 0.000 1.089 101 L CA -0.405 54.510 54.840 0.125 0.000 0.836 101 L CB 0.560 42.687 42.059 0.112 0.000 1.184 101 L HN 0.576 nan 8.230 nan 0.000 0.444 102 V N -2.119 117.851 119.914 0.094 0.000 3.176 102 V HA 0.374 4.491 4.120 -0.004 0.000 0.332 102 V C -0.305 175.797 176.094 0.014 0.000 1.414 102 V CA -0.292 62.041 62.300 0.056 0.000 1.133 102 V CB 0.083 31.931 31.823 0.042 0.000 1.088 102 V HN 0.574 nan 8.190 nan 0.000 0.473 103 D N 0.202 120.615 120.400 0.022 0.000 2.780 103 D HA 0.451 5.088 4.640 -0.004 0.000 0.242 103 D C 0.483 176.789 176.300 0.010 0.000 1.135 103 D CA -0.630 53.375 54.000 0.008 0.000 0.859 103 D CB 2.285 43.092 40.800 0.011 0.000 1.530 103 D HN 0.009 nan 8.370 nan 0.000 0.493 104 M N 2.456 122.055 119.600 -0.001 0.000 2.108 104 M HA -0.017 4.460 4.480 -0.004 0.000 0.261 104 M C -1.321 174.985 176.300 0.010 0.000 1.066 104 M CA 1.676 56.977 55.300 0.002 0.000 1.107 104 M CB -0.970 31.627 32.600 -0.006 0.000 1.356 104 M HN 0.221 nan 8.290 nan 0.000 0.406 105 P HA -0.056 nan 4.420 nan 0.000 0.217 105 P C 1.240 178.548 177.300 0.013 0.000 1.151 105 P CA 1.572 64.677 63.100 0.009 0.000 0.828 105 P CB -0.194 31.510 31.700 0.006 0.000 0.788 106 T N -0.059 114.506 114.554 0.018 0.000 2.821 106 T HA -0.079 4.268 4.350 -0.004 0.000 0.267 106 T C 1.708 176.424 174.700 0.027 0.000 1.046 106 T CA 0.696 62.809 62.100 0.022 0.000 1.139 106 T CB -0.837 68.048 68.868 0.027 0.000 0.871 106 T HN 0.030 nan 8.240 nan 0.000 0.454 107 L N 0.755 122.000 121.223 0.035 0.000 1.994 107 L HA -0.054 4.283 4.340 -0.004 0.000 0.208 107 L C 2.366 179.258 176.870 0.036 0.000 1.071 107 L CA 1.637 56.505 54.840 0.047 0.000 0.745 107 L CB -0.466 41.627 42.059 0.057 0.000 0.892 107 L HN 0.316 nan 8.230 nan 0.000 0.431 108 L N -0.157 121.082 121.223 0.027 0.000 2.083 108 L HA -0.260 4.077 4.340 -0.004 0.000 0.209 108 L C 2.637 179.515 176.870 0.013 0.000 1.083 108 L CA 1.198 56.051 54.840 0.023 0.000 0.752 108 L CB -0.527 41.541 42.059 0.017 0.000 0.899 108 L HN 0.247 nan 8.230 nan 0.000 0.433 109 K N 0.650 121.055 120.400 0.008 0.000 2.057 109 K HA -0.237 4.081 4.320 -0.004 0.000 0.207 109 K C 1.647 178.240 176.600 -0.011 0.000 1.049 109 K CA 1.895 58.181 56.287 -0.002 0.000 0.931 109 K CB -0.351 32.150 32.500 0.001 0.000 0.714 109 K HN 0.203 nan 8.250 nan 0.000 0.440 110 D N -0.564 119.835 120.400 -0.002 0.000 2.117 110 D HA -0.092 4.546 4.640 -0.004 0.000 0.198 110 D C 1.762 178.045 176.300 -0.027 0.000 0.982 110 D CA 1.166 55.158 54.000 -0.013 0.000 0.828 110 D CB 0.071 40.874 40.800 0.006 0.000 0.967 110 D HN 0.236 nan 8.370 nan 0.000 0.464 111 L N 0.080 121.306 121.223 0.006 0.000 2.093 111 L HA -0.050 4.287 4.340 -0.004 0.000 0.208 111 L C 2.357 179.212 176.870 -0.025 0.000 1.085 111 L CA 0.921 55.780 54.840 0.031 0.000 0.755 111 L CB -0.420 41.694 42.059 0.092 0.000 0.904 111 L HN 0.083 nan 8.230 nan 0.000 0.435 112 E N -0.076 120.109 120.200 -0.026 0.000 2.110 112 E HA -0.298 4.050 4.350 -0.004 0.000 0.193 112 E C 2.178 178.713 176.600 -0.108 0.000 0.988 112 E CA 1.218 57.590 56.400 -0.046 0.000 0.804 112 E CB -0.029 29.655 29.700 -0.027 0.000 0.745 112 E HN 0.450 nan 8.360 nan 0.000 0.458 113 Q N 0.370 120.099 119.800 -0.119 0.000 2.079 113 Q HA -0.159 4.178 4.340 -0.004 0.000 0.200 113 Q C 2.104 177.929 176.000 -0.291 0.000 0.974 113 Q CA 1.431 57.136 55.803 -0.164 0.000 0.840 113 Q CB -0.107 28.556 28.738 -0.125 0.000 0.898 113 Q HN 0.248 nan 8.270 nan 0.000 0.430 114 A N 0.929 123.534 122.820 -0.357 0.000 1.933 114 A HA -0.200 4.118 4.320 -0.004 0.000 0.218 114 A C 2.074 179.116 177.584 -0.903 0.000 1.175 114 A CA 1.511 53.163 52.037 -0.642 0.000 0.628 114 A CB -0.581 18.053 19.000 -0.610 0.000 0.814 114 A HN 0.422 nan 8.150 nan 0.000 0.444 115 R N -0.410 119.706 120.500 -0.639 0.000 2.092 115 R HA -0.169 4.169 4.340 -0.004 0.000 0.231 115 R C 2.080 178.239 176.300 -0.235 0.000 1.119 115 R CA 1.737 57.610 56.100 -0.379 0.000 0.970 115 R CB -0.168 30.097 30.300 -0.058 0.000 0.864 115 R HN 0.511 nan 8.270 nan 0.000 0.440 116 E N 0.597 120.662 120.200 -0.224 0.000 2.072 116 E HA -0.125 4.222 4.350 -0.004 0.000 0.191 116 E C 1.737 178.218 176.600 -0.197 0.000 0.985 116 E CA 1.416 57.719 56.400 -0.162 0.000 0.801 116 E CB -0.153 29.466 29.700 -0.135 0.000 0.750 116 E HN 0.442 nan 8.360 nan 0.000 0.452 117 L N -1.275 119.748 121.223 -0.333 0.000 2.341 117 L HA 0.237 4.575 4.340 -0.004 0.000 0.214 117 L C 1.579 178.240 176.870 -0.347 0.000 1.115 117 L CA 0.492 55.082 54.840 -0.416 0.000 0.820 117 L CB -0.168 41.403 42.059 -0.812 0.000 0.944 117 L HN 0.464 nan 8.230 nan 0.000 0.452 118 G N -0.064 108.539 108.800 -0.328 0.000 2.143 118 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.249 118 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.249 118 G C -0.048 174.894 174.900 0.071 0.000 0.981 118 G CA 0.316 45.375 45.100 -0.068 0.000 0.665 118 G HN 0.483 nan 8.290 nan 0.000 0.528 119 Y N -2.641 117.580 120.300 -0.132 0.000 2.641 119 Y HA 0.795 5.345 4.550 0.000 0.000 0.333 119 Y C -0.430 175.398 175.900 -0.120 0.000 1.174 119 Y CA -0.874 57.203 58.100 -0.039 0.000 1.057 119 Y CB 0.697 39.151 38.460 -0.011 0.000 1.322 119 Y HN 0.405 nan 8.280 nan 0.000 0.457 120 T N 1.096 115.755 114.554 0.175 0.000 2.942 120 T HA 0.798 5.145 4.350 -0.004 0.000 0.289 120 T C -1.696 173.051 174.700 0.077 0.000 1.044 120 T CA -0.576 61.559 62.100 0.058 0.000 1.023 120 T CB 1.354 70.286 68.868 0.106 0.000 1.123 120 T HN 0.691 nan 8.240 nan 0.000 0.512 121 V N 3.503 123.400 119.914 -0.029 0.000 2.588 121 V HA 0.489 4.606 4.120 -0.004 0.000 0.304 121 V C -0.978 175.030 176.094 -0.143 0.000 1.042 121 V CA -0.890 61.312 62.300 -0.164 0.000 0.877 121 V CB 1.870 33.500 31.823 -0.322 0.000 0.996 121 V HN 0.938 nan 8.190 nan 0.000 0.425 122 D N 4.156 124.463 120.400 -0.155 0.000 2.453 122 D HA 0.365 5.003 4.640 -0.004 0.000 0.238 122 D C -0.417 175.826 176.300 -0.095 0.000 1.088 122 D CA -0.582 53.364 54.000 -0.091 0.000 0.854 122 D CB 1.157 41.918 40.800 -0.065 0.000 1.076 122 D HN 0.529 nan 8.370 nan 0.000 0.533 123 K N 3.651 124.022 120.400 -0.048 0.000 2.357 123 K HA 0.285 4.603 4.320 -0.004 0.000 0.251 123 K C -0.251 176.377 176.600 0.046 0.000 1.069 123 K CA -0.624 55.673 56.287 0.018 0.000 0.994 123 K CB 0.623 33.176 32.500 0.089 0.000 1.411 123 K HN 0.357 nan 8.250 nan 0.000 0.450 124 E N 1.066 121.289 120.200 0.038 0.000 2.586 124 E HA -0.278 4.069 4.350 -0.004 0.000 0.259 124 E C -0.029 176.605 176.600 0.058 0.000 1.107 124 E CA 0.658 57.084 56.400 0.043 0.000 0.754 124 E CB -0.962 28.770 29.700 0.052 0.000 1.335 124 E HN 0.669 nan 8.360 nan 0.000 0.411 125 E N -1.117 119.115 120.200 0.054 0.000 2.318 125 E HA -0.038 4.309 4.350 -0.004 0.000 0.193 125 E C 1.724 178.392 176.600 0.113 0.000 0.998 125 E CA 0.606 57.050 56.400 0.074 0.000 0.859 125 E CB 0.143 29.864 29.700 0.035 0.000 0.812 125 E HN 0.491 nan 8.360 nan 0.000 0.492 126 H N -0.868 118.159 119.070 -0.071 0.000 2.393 126 H HA 0.246 4.800 4.556 -0.004 0.000 0.301 126 H C -0.173 175.114 175.328 -0.069 0.000 1.019 126 H CA 0.251 56.193 56.048 -0.177 0.000 1.311 126 H CB 1.008 30.602 29.762 -0.280 0.000 1.475 126 H HN -0.143 nan 8.280 nan 0.000 0.572 127 V N 2.463 122.309 119.914 -0.114 0.000 2.638 127 V HA 0.179 4.297 4.120 -0.004 0.000 0.306 127 V C -0.307 175.759 176.094 -0.047 0.000 1.052 127 V CA -0.814 61.389 62.300 -0.161 0.000 0.885 127 V CB 2.134 33.781 31.823 -0.293 0.000 0.999 127 V HN 0.075 nan 8.190 nan 0.000 0.424 128 V N 4.484 124.390 119.914 -0.013 0.000 2.599 128 V HA 0.387 4.504 4.120 -0.004 0.000 0.300 128 V C 1.464 177.556 176.094 -0.003 0.000 1.034 128 V CA 1.837 64.142 62.300 0.008 0.000 1.115 128 V CB 0.485 32.318 31.823 0.016 0.000 0.934 128 V HN 1.375 nan 8.190 nan 0.000 0.485 129 G N 3.918 112.725 108.800 0.010 0.000 2.176 129 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.253 129 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.253 129 G C -0.437 174.466 174.900 0.006 0.000 0.979 129 G CA 0.262 45.368 45.100 0.010 0.000 0.641 129 G HN 0.856 nan 8.290 nan 0.000 0.530 130 L N 1.010 122.232 121.223 -0.002 0.000 2.356 130 L HA 0.717 5.054 4.340 -0.004 0.000 0.277 130 L C -0.357 176.517 176.870 0.007 0.000 0.996 130 L CA -1.011 53.824 54.840 -0.009 0.000 0.822 130 L CB 1.227 43.257 42.059 -0.048 0.000 1.256 130 L HN 0.230 nan 8.230 nan 0.000 0.413 131 N N 3.722 122.434 118.700 0.019 0.000 2.370 131 N HA 0.707 5.445 4.740 -0.004 0.000 0.303 131 N C -1.537 173.956 175.510 -0.027 0.000 1.103 131 N CA -0.735 52.319 53.050 0.007 0.000 0.848 131 N CB 1.641 40.171 38.487 0.072 0.000 1.235 131 N HN 0.486 nan 8.380 nan 0.000 0.496 132 C N 2.005 121.263 119.300 -0.070 0.000 2.535 132 C HA 0.562 5.020 4.460 -0.004 0.000 0.319 132 C C -0.507 174.422 174.990 -0.102 0.000 1.171 132 C CA -0.634 58.346 59.018 -0.063 0.000 1.394 132 C CB 0.212 27.926 27.740 -0.043 0.000 1.990 132 C HN 0.625 nan 8.230 nan 0.000 0.466 133 I N 2.953 123.474 120.570 -0.081 0.000 2.447 133 I HA 0.693 4.861 4.170 -0.004 0.000 0.287 133 I C 0.081 176.184 176.117 -0.022 0.000 1.023 133 I CA 0.054 61.305 61.300 -0.081 0.000 1.083 133 I CB 1.504 39.428 38.000 -0.126 0.000 1.245 133 I HN 0.795 nan 8.210 nan 0.000 0.434 134 A N 4.193 127.035 122.820 0.036 0.000 2.527 134 A HA 0.906 5.224 4.320 -0.004 0.000 0.293 134 A C -1.081 176.590 177.584 0.145 0.000 1.117 134 A CA -0.584 51.485 52.037 0.055 0.000 0.723 134 A CB 2.285 21.298 19.000 0.021 0.000 1.313 134 A HN 0.522 nan 8.150 nan 0.000 0.411 135 S N -0.709 115.052 115.700 0.103 0.000 2.541 135 S HA 0.689 5.157 4.470 -0.004 0.000 0.271 135 S C -0.337 174.252 174.600 -0.019 0.000 1.133 135 S CA 0.141 58.440 58.200 0.164 0.000 0.876 135 S CB 1.470 64.776 63.200 0.177 0.000 1.105 135 S HN 2.113 nan 8.310 nan 0.000 0.470 136 A N 3.546 126.283 122.820 -0.138 0.000 2.425 136 A HA 0.600 4.918 4.320 -0.004 0.000 0.249 136 A C -0.296 176.950 177.584 -0.562 0.000 1.084 136 A CA -0.118 51.621 52.037 -0.497 0.000 0.781 136 A CB -0.244 18.223 19.000 -0.888 0.000 1.019 136 A HN 0.786 nan 8.150 nan 0.000 0.490 137 I N 1.728 121.989 120.570 -0.516 0.000 2.377 137 I HA 0.391 4.558 4.170 -0.004 0.000 0.293 137 I C -0.916 174.946 176.117 -0.425 0.000 0.987 137 I CA -0.246 60.847 61.300 -0.343 0.000 1.185 137 I CB 1.214 39.114 38.000 -0.165 0.000 1.341 137 I HN 0.665 nan 8.210 nan 0.000 0.455 138 Y N 3.282 123.569 120.300 -0.022 0.000 2.549 138 Y HA 0.370 4.918 4.550 -0.004 0.000 0.339 138 Y C 0.098 175.997 175.900 -0.002 0.000 1.053 138 Y CA -1.018 57.074 58.100 -0.013 0.000 1.105 138 Y CB 1.200 39.653 38.460 -0.011 0.000 1.258 138 Y HN 0.571 nan 8.280 nan 0.000 0.478 139 D N -1.153 119.361 120.400 0.190 0.000 2.539 139 D HA 0.094 4.731 4.640 -0.004 0.000 0.276 139 D C 0.213 176.566 176.300 0.088 0.000 1.206 139 D CA -0.374 53.693 54.000 0.112 0.000 1.081 139 D CB 0.299 41.158 40.800 0.098 0.000 1.142 139 D HN 0.429 nan 8.370 nan 0.000 0.595 140 D N -1.241 119.194 120.400 0.058 0.000 2.221 140 D HA -0.108 4.530 4.640 -0.004 0.000 0.204 140 D C 1.676 177.990 176.300 0.023 0.000 0.982 140 D CA 1.408 55.429 54.000 0.036 0.000 0.857 140 D CB -0.043 40.775 40.800 0.029 0.000 0.934 140 D HN 0.353 nan 8.370 nan 0.000 0.475 141 V N -4.001 115.932 119.914 0.031 0.000 3.647 141 V HA 0.476 4.593 4.120 -0.004 0.000 0.279 141 V C 1.510 177.605 176.094 0.002 0.000 1.314 141 V CA 0.447 62.756 62.300 0.015 0.000 1.125 141 V CB 0.037 31.873 31.823 0.022 0.000 0.907 141 V HN 0.179 nan 8.190 nan 0.000 0.434 142 G N 1.131 109.937 108.800 0.009 0.000 2.157 142 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.239 142 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.239 142 G C 0.273 175.210 174.900 0.063 0.000 0.982 142 G CA 0.373 45.438 45.100 -0.059 0.000 0.650 142 G HN 1.286 nan 8.290 nan 0.000 0.527 143 S N -0.902 114.880 115.700 0.137 0.000 2.586 143 S HA 0.681 5.149 4.470 -0.004 0.000 0.274 143 S C 0.480 175.234 174.600 0.258 0.000 1.281 143 S CA -0.026 58.274 58.200 0.167 0.000 1.035 143 S CB 2.362 65.613 63.200 0.085 0.000 0.962 143 S HN 1.625 nan 8.310 nan 0.000 0.512 144 V N 4.003 124.019 119.914 0.171 0.000 2.488 144 V HA 0.354 4.472 4.120 -0.004 0.000 0.277 144 V C 0.774 176.837 176.094 -0.052 0.000 1.046 144 V CA 0.284 62.548 62.300 -0.060 0.000 0.986 144 V CB 0.783 32.478 31.823 -0.213 0.000 0.989 144 V HN 1.101 nan 8.190 nan 0.000 0.475 145 V N 3.851 123.726 119.914 -0.064 0.000 3.645 145 V HA 0.856 4.974 4.120 -0.004 0.000 0.275 145 V C 0.480 176.562 176.094 -0.019 0.000 1.356 145 V CA 0.690 62.999 62.300 0.015 0.000 1.051 145 V CB -0.373 31.504 31.823 0.092 0.000 0.828 145 V HN 1.419 nan 8.190 nan 0.000 0.441 146 A N -0.370 122.381 122.820 -0.116 0.000 2.511 146 A HA 0.961 5.278 4.320 -0.004 0.000 0.293 146 A C -1.036 176.437 177.584 -0.186 0.000 1.098 146 A CA -0.191 51.767 52.037 -0.131 0.000 0.643 146 A CB 0.783 19.734 19.000 -0.082 0.000 1.302 146 A HN 1.686 nan 8.150 nan 0.000 0.446 147 A N -0.350 122.378 122.820 -0.154 0.000 2.515 147 A HA 0.808 5.125 4.320 -0.004 0.000 0.298 147 A C -1.138 176.390 177.584 -0.094 0.000 1.059 147 A CA -0.152 51.796 52.037 -0.149 0.000 0.698 147 A CB 1.092 20.001 19.000 -0.151 0.000 1.289 147 A HN 1.982 nan 8.150 nan 0.000 0.404 148 I N 1.299 121.829 120.570 -0.067 0.000 2.646 148 I HA 0.769 4.936 4.170 -0.004 0.000 0.299 148 I C -0.176 175.927 176.117 -0.023 0.000 1.036 148 I CA -0.159 61.120 61.300 -0.036 0.000 1.074 148 I CB 2.110 40.100 38.000 -0.017 0.000 1.258 148 I HN 0.914 nan 8.210 nan 0.000 0.430 149 S N 6.899 122.587 115.700 -0.020 0.000 2.607 149 S HA 0.681 5.149 4.470 -0.004 0.000 0.273 149 S C -0.767 173.824 174.600 -0.016 0.000 1.148 149 S CA -0.879 57.310 58.200 -0.018 0.000 0.833 149 S CB 1.631 64.815 63.200 -0.027 0.000 1.130 149 S HN 0.696 nan 8.310 nan 0.000 0.470 150 I N -0.587 119.972 120.570 -0.019 0.000 2.441 150 I HA 0.859 5.027 4.170 -0.004 0.000 0.295 150 I C -0.843 175.263 176.117 -0.017 0.000 0.994 150 I CA -0.662 60.630 61.300 -0.014 0.000 1.144 150 I CB 2.097 40.090 38.000 -0.012 0.000 1.314 150 I HN 0.552 nan 8.210 nan 0.000 0.445 151 S N 3.276 118.969 115.700 -0.012 0.000 2.571 151 S HA 0.944 5.411 4.470 -0.004 0.000 0.284 151 S C -0.182 174.415 174.600 -0.005 0.000 1.128 151 S CA -0.670 57.523 58.200 -0.012 0.000 0.970 151 S CB 1.834 65.024 63.200 -0.016 0.000 1.039 151 S HN 1.207 nan 8.310 nan 0.000 0.485 152 G N 1.589 110.390 108.800 0.002 0.000 2.550 152 G HA2 0.664 4.622 3.960 -0.004 0.000 0.293 152 G HA3 0.664 4.622 3.960 -0.004 0.000 0.293 152 G C -3.635 171.274 174.900 0.015 0.000 1.402 152 G CA -1.208 43.896 45.100 0.007 0.000 0.784 152 G HN 0.402 nan 8.290 nan 0.000 0.482 153 P HA 0.096 nan 4.420 nan 0.000 0.262 153 P C 1.203 178.524 177.300 0.036 0.000 1.182 153 P CA 0.389 63.499 63.100 0.017 0.000 0.761 153 P CB 1.049 32.756 31.700 0.011 0.000 0.795 154 S N 1.637 117.362 115.700 0.042 0.000 2.440 154 S HA -0.183 4.285 4.470 -0.004 0.000 0.238 154 S C 1.735 176.366 174.600 0.051 0.000 1.010 154 S CA 1.423 59.664 58.200 0.068 0.000 0.972 154 S CB -1.203 62.037 63.200 0.068 0.000 0.774 154 S HN 0.541 nan 8.310 nan 0.000 0.501 155 S N 1.117 116.834 115.700 0.029 0.000 2.489 155 S HA 0.106 4.574 4.470 -0.004 0.000 0.228 155 S C 1.800 176.406 174.600 0.011 0.000 0.995 155 S CA 0.437 58.645 58.200 0.014 0.000 0.934 155 S CB -0.246 62.959 63.200 0.008 0.000 0.771 155 S HN 0.622 nan 8.310 nan 0.000 0.522 156 R N -0.451 120.062 120.500 0.021 0.000 2.164 156 R HA 0.377 4.714 4.340 -0.004 0.000 0.198 156 R C 0.290 176.608 176.300 0.030 0.000 1.028 156 R CA 0.025 56.135 56.100 0.017 0.000 1.083 156 R CB -0.046 30.263 30.300 0.015 0.000 1.026 156 R HN 0.391 nan 8.270 nan 0.000 0.514 157 L N 3.341 124.600 121.223 0.061 0.000 2.536 157 L HA 0.220 4.558 4.340 -0.004 0.000 0.242 157 L C -0.527 176.442 176.870 0.165 0.000 1.280 157 L CA 0.070 54.979 54.840 0.114 0.000 1.221 157 L CB 0.143 42.277 42.059 0.124 0.000 1.449 157 L HN 0.177 nan 8.230 nan 0.000 0.405 158 T N -1.833 112.735 114.554 0.023 0.000 2.868 158 T HA 0.178 4.525 4.350 -0.004 0.000 0.292 158 T C 1.139 175.521 174.700 -0.531 0.000 1.028 158 T CA -0.431 61.590 62.100 -0.131 0.000 1.059 158 T CB 0.856 69.652 68.868 -0.120 0.000 0.991 158 T HN 0.466 nan 8.240 nan 0.000 0.531 159 E N 0.873 120.545 120.200 -0.879 0.000 2.171 159 E HA -0.182 4.165 4.350 -0.004 0.000 0.197 159 E C 1.865 177.961 176.600 -0.840 0.000 0.997 159 E CA 1.622 57.087 56.400 -1.559 0.000 0.810 159 E CB -0.219 29.021 29.700 -0.766 0.000 0.738 159 E HN 0.852 nan 8.360 nan 0.000 0.467 160 D N 0.262 120.413 120.400 -0.416 0.000 2.350 160 D HA -0.167 4.470 4.640 -0.004 0.000 0.216 160 D C 1.226 177.440 176.300 -0.143 0.000 0.968 160 D CA 0.631 54.503 54.000 -0.214 0.000 0.894 160 D CB -0.069 40.651 40.800 -0.134 0.000 0.909 160 D HN 0.210 nan 8.370 nan 0.000 0.520 161 R N -0.841 119.565 120.500 -0.158 0.000 2.362 161 R HA 0.255 4.593 4.340 -0.004 0.000 0.227 161 R C 1.867 178.241 176.300 0.123 0.000 0.905 161 R CA -0.312 55.779 56.100 -0.014 0.000 1.067 161 R CB -0.021 30.287 30.300 0.013 0.000 1.078 161 R HN 0.183 nan 8.270 nan 0.000 0.516 162 F N 0.012 119.947 119.950 -0.025 0.000 2.134 162 F HA -0.249 4.273 4.527 -0.007 0.000 0.299 162 F C 2.471 178.217 175.800 -0.089 0.000 1.097 162 F CA 0.687 58.666 58.000 -0.035 0.000 1.264 162 F CB -0.088 38.929 39.000 0.028 0.000 1.001 162 F HN -0.079 nan 8.300 nan 0.000 0.479 163 V N 0.162 120.176 119.914 0.166 0.000 2.379 163 V HA -0.244 3.873 4.120 -0.004 0.000 0.245 163 V C 2.403 178.473 176.094 -0.040 0.000 1.044 163 V CA 2.350 64.699 62.300 0.082 0.000 1.036 163 V CB -0.420 31.471 31.823 0.115 0.000 0.664 163 V HN 0.432 nan 8.190 nan 0.000 0.453 164 S N -1.049 114.642 115.700 -0.015 0.000 2.383 164 S HA -0.210 4.257 4.470 -0.004 0.000 0.227 164 S C 1.894 176.449 174.600 -0.075 0.000 1.026 164 S CA 1.137 59.317 58.200 -0.032 0.000 0.981 164 S CB -0.427 62.766 63.200 -0.010 0.000 0.818 164 S HN 0.633 nan 8.310 nan 0.000 0.472 165 Q N 1.199 120.951 119.800 -0.080 0.000 2.137 165 Q HA 0.149 4.487 4.340 -0.004 0.000 0.198 165 Q C 2.451 178.300 176.000 -0.252 0.000 0.960 165 Q CA 1.399 57.140 55.803 -0.104 0.000 0.847 165 Q CB -1.182 27.537 28.738 -0.032 0.000 0.915 165 Q HN 0.680 nan 8.270 nan 0.000 0.448 166 G N 1.287 109.783 108.800 -0.507 0.000 2.440 166 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.218 166 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.218 166 G C 1.289 175.675 174.900 -0.857 0.000 1.154 166 G CA 0.718 45.080 45.100 -1.231 0.000 0.767 166 G HN 0.378 nan 8.290 nan 0.000 0.552 167 E N -0.327 119.595 120.200 -0.463 0.000 2.150 167 E HA -0.052 4.295 4.350 -0.004 0.000 0.193 167 E C 2.364 178.927 176.600 -0.061 0.000 0.985 167 E CA 0.573 56.908 56.400 -0.109 0.000 0.814 167 E CB -0.111 29.582 29.700 -0.013 0.000 0.752 167 E HN 0.382 nan 8.360 nan 0.000 0.466 168 L N 0.584 121.756 121.223 -0.086 0.000 2.056 168 L HA -0.116 4.222 4.340 -0.004 0.000 0.207 168 L C 2.139 178.993 176.870 -0.027 0.000 1.078 168 L CA 1.226 56.044 54.840 -0.036 0.000 0.749 168 L CB -0.136 41.904 42.059 -0.031 0.000 0.901 168 L HN -0.091 nan 8.230 nan 0.000 0.433 169 V N 0.311 120.187 119.914 -0.063 0.000 2.358 169 V HA -0.248 3.869 4.120 -0.004 0.000 0.246 169 V C 2.806 178.913 176.094 0.022 0.000 1.047 169 V CA 2.046 64.332 62.300 -0.024 0.000 1.035 169 V CB -0.836 30.961 31.823 -0.043 0.000 0.658 169 V HN 0.549 nan 8.190 nan 0.000 0.452 170 R N 0.169 120.699 120.500 0.048 0.000 2.081 170 R HA -0.194 4.144 4.340 -0.004 0.000 0.235 170 R C 1.982 178.325 176.300 0.072 0.000 1.131 170 R CA 2.126 58.297 56.100 0.119 0.000 0.960 170 R CB -0.379 30.043 30.300 0.204 0.000 0.856 170 R HN 0.483 nan 8.270 nan 0.000 0.436 171 D N -0.308 120.119 120.400 0.045 0.000 2.144 171 D HA -0.100 4.537 4.640 -0.004 0.000 0.199 171 D C 1.763 178.063 176.300 0.000 0.000 0.984 171 D CA 1.682 55.698 54.000 0.027 0.000 0.834 171 D CB -0.388 40.429 40.800 0.028 0.000 0.955 171 D HN 0.269 nan 8.370 nan 0.000 0.465 172 T N 0.722 115.281 114.554 0.008 0.000 2.708 172 T HA -0.111 4.237 4.350 -0.004 0.000 0.266 172 T C 2.044 176.700 174.700 -0.074 0.000 1.037 172 T CA 1.534 63.632 62.100 -0.003 0.000 1.146 172 T CB -0.322 68.574 68.868 0.046 0.000 0.865 172 T HN 0.191 nan 8.240 nan 0.000 0.435 173 A N 1.743 124.544 122.820 -0.032 0.000 1.908 173 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 173 A C 2.298 179.847 177.584 -0.059 0.000 1.181 173 A CA 1.890 53.899 52.037 -0.046 0.000 0.627 173 A CB -0.629 18.367 19.000 -0.006 0.000 0.818 173 A HN 0.443 nan 8.150 nan 0.000 0.445 174 R N -0.377 120.109 120.500 -0.024 0.000 2.073 174 R HA -0.176 4.162 4.340 -0.004 0.000 0.234 174 R C 1.399 177.631 176.300 -0.114 0.000 1.134 174 R CA 1.935 58.028 56.100 -0.011 0.000 0.952 174 R CB -0.393 29.917 30.300 0.016 0.000 0.850 174 R HN 0.446 nan 8.270 nan 0.000 0.433 175 D N 0.486 120.749 120.400 -0.228 0.000 2.117 175 D HA -0.138 4.500 4.640 -0.004 0.000 0.197 175 D C 1.984 177.875 176.300 -0.682 0.000 0.987 175 D CA 1.246 54.968 54.000 -0.462 0.000 0.829 175 D CB -0.154 40.254 40.800 -0.653 0.000 0.961 175 D HN 0.341 nan 8.370 nan 0.000 0.460 176 I N 0.868 121.065 120.570 -0.621 0.000 2.226 176 I HA -0.258 3.910 4.170 -0.004 0.000 0.245 176 I C 2.386 178.393 176.117 -0.184 0.000 1.100 176 I CA 0.792 61.846 61.300 -0.410 0.000 1.374 176 I CB -0.147 37.742 38.000 -0.185 0.000 1.057 176 I HN -0.111 nan 8.210 nan 0.000 0.413 177 S N 0.210 115.841 115.700 -0.115 0.000 2.359 177 S HA -0.203 4.265 4.470 -0.004 0.000 0.224 177 S C 2.064 176.648 174.600 -0.027 0.000 1.035 177 S CA 2.107 60.295 58.200 -0.019 0.000 1.018 177 S CB -0.466 62.773 63.200 0.066 0.000 0.876 177 S HN 0.483 nan 8.310 nan 0.000 0.448 178 T N 2.404 116.918 114.554 -0.067 0.000 2.708 178 T HA -0.070 4.278 4.350 -0.004 0.000 0.266 178 T C 2.166 176.849 174.700 -0.029 0.000 1.037 178 T CA 1.304 63.378 62.100 -0.044 0.000 1.146 178 T CB -0.610 68.224 68.868 -0.058 0.000 0.865 178 T HN 0.471 nan 8.240 nan 0.000 0.435 179 A N 1.291 124.076 122.820 -0.057 0.000 1.908 179 A HA -0.048 4.269 4.320 -0.004 0.000 0.218 179 A C 2.250 179.856 177.584 0.036 0.000 1.181 179 A CA 1.396 53.452 52.037 0.031 0.000 0.627 179 A CB -0.885 18.188 19.000 0.121 0.000 0.818 179 A HN 0.409 nan 8.150 nan 0.000 0.445 180 L N 0.095 121.328 121.223 0.016 0.000 2.127 180 L HA -0.046 4.292 4.340 -0.004 0.000 0.211 180 L C 2.234 179.119 176.870 0.024 0.000 1.089 180 L CA 2.097 56.953 54.840 0.025 0.000 0.757 180 L CB -0.750 41.322 42.059 0.022 0.000 0.899 180 L HN 0.296 nan 8.230 nan 0.000 0.434 181 G N -0.840 107.972 108.800 0.021 0.000 2.744 181 G HA2 0.032 3.989 3.960 -0.004 0.000 0.211 181 G HA3 0.032 3.989 3.960 -0.004 0.000 0.211 181 G C 0.688 175.601 174.900 0.020 0.000 1.143 181 G CA -0.169 44.943 45.100 0.021 0.000 0.788 181 G HN 0.295 nan 8.290 nan 0.000 0.534 182 L N 0.275 121.512 121.223 0.024 0.000 2.371 182 L HA 0.336 4.674 4.340 -0.004 0.000 0.272 182 L C -0.151 176.731 176.870 0.021 0.000 1.124 182 L CA -0.475 54.379 54.840 0.024 0.000 0.816 182 L CB 1.263 43.342 42.059 0.033 0.000 1.129 182 L HN -0.088 nan 8.230 nan 0.000 0.448 183 K N 3.045 123.455 120.400 0.017 0.000 2.290 183 K HA 0.467 4.785 4.320 -0.004 0.000 0.250 183 K C -0.131 176.476 176.600 0.012 0.000 1.092 183 K CA -0.074 56.220 56.287 0.012 0.000 1.006 183 K CB 1.162 33.668 32.500 0.010 0.000 1.549 183 K HN 0.628 nan 8.250 nan 0.000 0.436 184 A N 0.000 122.828 122.820 0.013 0.000 2.254 184 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 184 A CA 0.000 52.044 52.037 0.012 0.000 0.836 184 A CB 0.000 19.010 19.000 0.017 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486