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 1p5v_1_A DATA FIRST_RESID 7 DATA SEQUENCE FASKEYGVTI GESRIIYPLD AAGVMVSVKN TQDYPVLIQS RIYXXXXXXX DATA SEQUENCE XXDPFVVTPP LFRLDAKQQN SLRIAQAGGV FPRDKESLKW LcVKGIPXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXKDV GVFVQFAINN cIKLLVRPNE LKGTPIQFAE DATA SEQUENCE NLSWKVDGGK LIAENPSPFY MNIGELTFGG KSIPSHYIPP KSTWAFDLPX DATA SEQUENCE XXXXXXNVSW RIINDQGGLD RLYSKNV 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.792 175.800 -0.013 0.000 0.967 7 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 7 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 8 A N 2.018 124.915 122.820 0.129 0.000 2.388 8 A HA 0.755 5.081 4.320 0.009 0.000 0.257 8 A C 0.052 177.690 177.584 0.089 0.000 1.095 8 A CA 0.034 52.115 52.037 0.074 0.000 0.791 8 A CB 0.530 19.548 19.000 0.031 0.000 1.029 8 A HN 0.887 nan 8.150 nan 0.000 0.489 9 S N 0.128 115.869 115.700 0.069 0.000 2.607 9 S HA 0.915 5.391 4.470 0.009 0.000 0.303 9 S C -0.338 174.291 174.600 0.048 0.000 1.086 9 S CA -0.119 58.120 58.200 0.065 0.000 0.995 9 S CB 1.663 64.895 63.200 0.054 0.000 1.084 9 S HN 1.428 nan 8.310 nan 0.000 0.507 10 K N -0.520 119.916 120.400 0.060 0.000 2.427 10 K HA 0.847 5.173 4.320 0.009 0.000 0.252 10 K C -0.507 176.056 176.600 -0.062 0.000 0.931 10 K CA -0.385 55.894 56.287 -0.014 0.000 0.793 10 K CB 0.688 33.230 32.500 0.070 0.000 1.211 10 K HN 1.303 nan 8.250 nan 0.000 0.426 11 E N 0.911 121.002 120.200 -0.181 0.000 2.202 11 E HA 0.793 5.148 4.350 0.009 0.000 0.272 11 E C -1.278 175.140 176.600 -0.303 0.000 0.951 11 E CA -0.727 55.608 56.400 -0.109 0.000 0.813 11 E CB 1.056 30.741 29.700 -0.024 0.000 1.151 11 E HN 0.622 nan 8.360 nan 0.000 0.398 12 Y N -0.800 119.577 120.300 0.129 0.000 2.524 12 Y HA 0.762 5.317 4.550 0.010 0.000 0.347 12 Y C 0.577 176.511 175.900 0.057 0.000 1.005 12 Y CA -0.747 57.449 58.100 0.160 0.000 1.025 12 Y CB 3.145 41.697 38.460 0.154 0.000 1.275 12 Y HN 0.915 nan 8.280 nan 0.000 0.460 13 G N 0.576 109.478 108.800 0.170 0.000 2.752 13 G HA2 0.549 4.515 3.960 0.009 0.000 0.298 13 G HA3 0.549 4.515 3.960 0.009 0.000 0.298 13 G C -2.445 172.487 174.900 0.053 0.000 1.434 13 G CA -0.682 44.468 45.100 0.083 0.000 1.004 13 G HN 0.472 nan 8.290 nan 0.000 0.560 14 V N 1.074 121.018 119.914 0.052 0.000 2.577 14 V HA 0.698 4.823 4.120 0.009 0.000 0.303 14 V C -0.150 175.965 176.094 0.035 0.000 1.042 14 V CA -0.664 61.659 62.300 0.039 0.000 0.872 14 V CB 2.052 33.905 31.823 0.050 0.000 0.998 14 V HN 0.809 nan 8.190 nan 0.000 0.423 15 T N 6.040 120.613 114.554 0.030 0.000 2.779 15 T HA 0.659 5.015 4.350 0.009 0.000 0.280 15 T C -0.233 174.492 174.700 0.041 0.000 0.987 15 T CA -0.167 61.952 62.100 0.032 0.000 0.966 15 T CB 0.949 69.831 68.868 0.023 0.000 0.933 15 T HN 0.398 nan 8.240 nan 0.000 0.442 16 I N 1.911 122.507 120.570 0.044 0.000 2.385 16 I HA 0.358 4.533 4.170 0.009 0.000 0.294 16 I C 1.631 177.770 176.117 0.036 0.000 0.988 16 I CA -0.675 60.654 61.300 0.048 0.000 1.265 16 I CB 1.469 39.501 38.000 0.054 0.000 1.388 16 I HN 0.810 nan 8.210 nan 0.000 0.480 17 G N 4.601 113.421 108.800 0.033 0.000 2.559 17 G HA2 -0.055 3.911 3.960 0.009 0.000 0.216 17 G HA3 -0.055 3.911 3.960 0.009 0.000 0.216 17 G C 0.388 175.298 174.900 0.017 0.000 1.126 17 G CA 0.305 45.419 45.100 0.024 0.000 0.778 17 G HN 0.794 nan 8.290 nan 0.000 0.543 18 E N -1.549 118.661 120.200 0.017 0.000 2.429 18 E HA 0.435 4.791 4.350 0.009 0.000 0.276 18 E C 0.066 176.672 176.600 0.010 0.000 0.953 18 E CA -0.359 56.047 56.400 0.008 0.000 0.787 18 E CB 1.069 30.769 29.700 -0.000 0.000 1.307 18 E HN 0.041 nan 8.360 nan 0.000 0.458 19 S N 0.564 116.266 115.700 0.003 0.000 2.540 19 S HA 0.145 4.621 4.470 0.009 0.000 0.218 19 S C 0.465 175.055 174.600 -0.018 0.000 0.977 19 S CA -0.424 57.781 58.200 0.007 0.000 0.918 19 S CB -0.203 63.005 63.200 0.014 0.000 0.806 19 S HN 0.583 nan 8.310 nan 0.000 0.496 20 R N 0.141 120.617 120.500 -0.040 0.000 2.664 20 R HA 0.529 4.875 4.340 0.009 0.000 0.266 20 R C -2.082 174.174 176.300 -0.074 0.000 1.046 20 R CA -0.795 55.252 56.100 -0.088 0.000 0.885 20 R CB 0.311 30.542 30.300 -0.115 0.000 1.254 20 R HN 0.235 nan 8.270 nan 0.000 0.465 21 I N 2.644 123.152 120.570 -0.102 0.000 2.389 21 I HA 0.354 4.529 4.170 0.009 0.000 0.288 21 I C -0.197 175.874 176.117 -0.077 0.000 0.999 21 I CA -1.242 60.017 61.300 -0.069 0.000 1.129 21 I CB 1.901 39.867 38.000 -0.056 0.000 1.288 21 I HN 0.383 nan 8.210 nan 0.000 0.444 22 I N 6.782 127.325 120.570 -0.045 0.000 2.304 22 I HA 0.173 4.348 4.170 0.009 0.000 0.291 22 I C -0.609 175.505 176.117 -0.005 0.000 1.018 22 I CA -0.512 60.771 61.300 -0.029 0.000 1.260 22 I CB 0.523 38.511 38.000 -0.019 0.000 1.390 22 I HN 0.483 nan 8.210 nan 0.000 0.475 23 Y N 9.101 129.339 120.300 -0.103 0.000 2.369 23 Y HA 0.475 5.030 4.550 0.009 0.000 0.337 23 Y C -2.258 173.618 175.900 -0.041 0.000 0.961 23 Y CA -2.378 55.678 58.100 -0.072 0.000 1.186 23 Y CB 1.489 39.880 38.460 -0.116 0.000 1.139 23 Y HN 0.414 nan 8.280 nan 0.000 0.494 24 P HA -0.004 nan 4.420 nan 0.000 0.271 24 P C -0.705 176.616 177.300 0.035 0.000 1.226 24 P CA -0.224 62.822 63.100 -0.089 0.000 0.765 24 P CB 0.644 32.259 31.700 -0.141 0.000 0.835 25 L N 4.799 126.079 121.223 0.094 0.000 2.601 25 L HA -0.029 4.317 4.340 0.009 0.000 0.277 25 L C 0.613 177.554 176.870 0.119 0.000 1.219 25 L CA 1.466 56.380 54.840 0.123 0.000 0.915 25 L CB -1.069 41.021 42.059 0.051 0.000 1.160 25 L HN 0.486 nan 8.230 nan 0.000 0.494 26 D N 1.102 121.610 120.400 0.180 0.000 2.911 26 D HA -0.197 4.448 4.640 0.009 0.000 0.199 26 D C 0.430 176.793 176.300 0.104 0.000 1.041 26 D CA 1.236 55.313 54.000 0.128 0.000 1.013 26 D CB -1.557 39.287 40.800 0.073 0.000 1.093 26 D HN 0.861 nan 8.370 nan 0.000 0.431 27 A N 0.367 123.229 122.820 0.071 0.000 2.466 27 A HA 0.551 4.876 4.320 0.009 0.000 0.238 27 A C 1.843 179.465 177.584 0.064 0.000 1.074 27 A CA 0.892 52.905 52.037 -0.040 0.000 0.774 27 A CB 0.452 19.279 19.000 -0.288 0.000 1.015 27 A HN 0.356 nan 8.150 nan 0.000 0.498 28 A N 1.431 124.270 122.820 0.033 0.000 1.908 28 A HA 0.375 4.701 4.320 0.009 0.000 0.218 28 A C 1.351 179.019 177.584 0.140 0.000 1.181 28 A CA 2.165 54.244 52.037 0.070 0.000 0.627 28 A CB -0.646 18.372 19.000 0.030 0.000 0.818 28 A HN 2.518 nan 8.150 nan 0.000 0.445 29 G N -3.241 105.614 108.800 0.092 0.000 2.338 29 G HA2 0.533 4.499 3.960 0.009 0.000 0.295 29 G HA3 0.533 4.499 3.960 0.009 0.000 0.295 29 G C -0.997 173.907 174.900 0.006 0.000 1.461 29 G CA -0.032 45.170 45.100 0.170 0.000 0.817 29 G HN 1.389 nan 8.290 nan 0.000 0.556 30 V N -2.346 117.621 119.914 0.088 0.000 3.102 30 V HA 0.929 5.054 4.120 0.009 0.000 0.312 30 V C -0.351 175.776 176.094 0.055 0.000 1.135 30 V CA -1.352 60.958 62.300 0.016 0.000 1.022 30 V CB 2.140 33.956 31.823 -0.013 0.000 1.056 30 V HN 0.808 nan 8.190 nan 0.000 0.436 31 M N 2.697 122.310 119.600 0.022 0.000 2.436 31 M HA 0.739 5.225 4.480 0.009 0.000 0.331 31 M C -0.691 175.623 176.300 0.023 0.000 1.135 31 M CA -0.728 54.586 55.300 0.023 0.000 0.987 31 M CB 1.487 34.090 32.600 0.006 0.000 1.687 31 M HN 0.783 nan 8.290 nan 0.000 0.445 32 V N 2.814 122.747 119.914 0.031 0.000 2.686 32 V HA 0.667 4.793 4.120 0.009 0.000 0.306 32 V C -0.441 175.678 176.094 0.041 0.000 1.065 32 V CA -0.437 61.884 62.300 0.034 0.000 0.894 32 V CB 2.191 34.040 31.823 0.043 0.000 1.004 32 V HN 1.033 nan 8.190 nan 0.000 0.424 33 S N 5.623 121.346 115.700 0.038 0.000 2.585 33 S HA 0.781 5.256 4.470 0.009 0.000 0.277 33 S C -0.557 174.084 174.600 0.068 0.000 1.241 33 S CA -0.423 57.805 58.200 0.048 0.000 1.041 33 S CB 1.699 64.920 63.200 0.035 0.000 0.987 33 S HN 1.546 nan 8.310 nan 0.000 0.512 34 V N 1.887 121.862 119.914 0.102 0.000 2.709 34 V HA 0.721 4.847 4.120 0.009 0.000 0.308 34 V C -1.003 175.151 176.094 0.100 0.000 1.062 34 V CA -0.782 61.584 62.300 0.110 0.000 0.901 34 V CB 1.806 33.724 31.823 0.158 0.000 1.003 34 V HN 1.124 nan 8.190 nan 0.000 0.425 35 K N 4.566 125.004 120.400 0.063 0.000 2.292 35 K HA 0.515 4.840 4.320 0.009 0.000 0.257 35 K C -0.648 175.963 176.600 0.018 0.000 0.940 35 K CA -0.668 55.643 56.287 0.041 0.000 0.811 35 K CB 1.303 33.819 32.500 0.026 0.000 1.120 35 K HN 0.753 nan 8.250 nan 0.000 0.428 36 N N 2.506 121.206 118.700 0.001 0.000 2.469 36 N HA 0.026 4.771 4.740 0.009 0.000 0.239 36 N C 0.018 175.482 175.510 -0.077 0.000 1.053 36 N CA -0.245 52.776 53.050 -0.048 0.000 0.937 36 N CB 1.068 39.518 38.487 -0.062 0.000 1.163 36 N HN 0.666 nan 8.380 nan 0.000 0.509 37 T N -0.463 114.042 114.554 -0.081 0.000 3.169 37 T HA 0.129 4.485 4.350 0.009 0.000 0.250 37 T C 0.530 175.147 174.700 -0.138 0.000 1.111 37 T CA 0.140 62.191 62.100 -0.080 0.000 1.010 37 T CB 0.020 68.860 68.868 -0.046 0.000 0.984 37 T HN 0.269 nan 8.240 nan 0.000 0.537 38 Q N 2.121 121.770 119.800 -0.251 0.000 2.169 38 Q HA 0.303 4.649 4.340 0.009 0.000 0.234 38 Q C 0.497 176.268 176.000 -0.382 0.000 0.980 38 Q CA -0.459 55.096 55.803 -0.413 0.000 0.941 38 Q CB 0.923 29.151 28.738 -0.850 0.000 1.199 38 Q HN 0.445 nan 8.270 nan 0.000 0.496 39 D N -1.338 118.856 120.400 -0.344 0.000 2.328 39 D HA -0.001 4.645 4.640 0.009 0.000 0.221 39 D C -0.226 176.050 176.300 -0.040 0.000 1.072 39 D CA 0.151 54.071 54.000 -0.134 0.000 0.850 39 D CB -0.211 40.570 40.800 -0.032 0.000 0.922 39 D HN 0.408 nan 8.370 nan 0.000 0.516 40 Y N -2.277 118.012 120.300 -0.019 0.000 2.570 40 Y HA 0.722 5.276 4.550 0.007 0.000 0.345 40 Y C -2.785 173.113 175.900 -0.003 0.000 1.014 40 Y CA -3.386 54.707 58.100 -0.011 0.000 1.063 40 Y CB 0.439 38.888 38.460 -0.018 0.000 1.272 40 Y HN -0.322 nan 8.280 nan 0.000 0.477 41 P HA 0.238 nan 4.420 nan 0.000 0.274 41 P C -0.724 176.691 177.300 0.191 0.000 1.231 41 P CA -0.189 62.980 63.100 0.115 0.000 0.790 41 P CB 2.015 33.769 31.700 0.089 0.000 0.951 42 V N -0.123 119.847 119.914 0.093 0.000 3.040 42 V HA 0.540 4.666 4.120 0.009 0.000 0.312 42 V C -0.552 175.523 176.094 -0.033 0.000 1.115 42 V CA -1.280 61.068 62.300 0.079 0.000 0.998 42 V CB 1.826 33.702 31.823 0.088 0.000 1.042 42 V HN 0.283 nan 8.190 nan 0.000 0.433 43 L N 3.397 124.593 121.223 -0.045 0.000 2.292 43 L HA 0.488 4.834 4.340 0.009 0.000 0.284 43 L C -0.498 176.249 176.870 -0.206 0.000 1.065 43 L CA -0.542 54.218 54.840 -0.134 0.000 0.806 43 L CB 1.355 43.379 42.059 -0.060 0.000 1.175 43 L HN 0.498 nan 8.230 nan 0.000 0.431 44 I N 3.790 124.084 120.570 -0.460 0.000 2.315 44 I HA 0.209 4.385 4.170 0.009 0.000 0.291 44 I C 0.058 176.034 176.117 -0.234 0.000 1.006 44 I CA -0.037 61.017 61.300 -0.410 0.000 1.265 44 I CB 1.429 38.978 38.000 -0.752 0.000 1.387 44 I HN 0.691 nan 8.210 nan 0.000 0.475 45 Q N 5.080 124.840 119.800 -0.066 0.000 2.368 45 Q HA 0.432 4.777 4.340 0.009 0.000 0.263 45 Q C -1.257 174.784 176.000 0.068 0.000 1.009 45 Q CA -0.324 55.490 55.803 0.017 0.000 0.818 45 Q CB 1.247 30.002 28.738 0.027 0.000 1.239 45 Q HN 0.673 nan 8.270 nan 0.000 0.464 46 S N 3.414 119.176 115.700 0.103 0.000 2.482 46 S HA 0.712 5.187 4.470 0.009 0.000 0.303 46 S C -0.836 173.828 174.600 0.105 0.000 1.091 46 S CA -0.687 57.587 58.200 0.123 0.000 1.057 46 S CB 1.511 64.802 63.200 0.152 0.000 1.031 46 S HN 0.618 nan 8.310 nan 0.000 0.485 47 R N 1.185 121.757 120.500 0.121 0.000 2.707 47 R HA 0.565 4.910 4.340 0.009 0.000 0.272 47 R C -1.333 175.006 176.300 0.066 0.000 1.011 47 R CA -0.497 55.630 56.100 0.045 0.000 0.893 47 R CB 1.504 31.816 30.300 0.019 0.000 1.233 47 R HN 0.538 nan 8.270 nan 0.000 0.464 48 I N 2.845 123.374 120.570 -0.068 0.000 2.404 48 I HA 0.394 4.570 4.170 0.009 0.000 0.293 48 I C -0.790 175.220 176.117 -0.178 0.000 0.992 48 I CA -0.608 60.691 61.300 -0.003 0.000 1.149 48 I CB 1.117 39.134 38.000 0.027 0.000 1.315 48 I HN 0.493 nan 8.210 nan 0.000 0.446 60 P HA 0.036 nan 4.420 nan 0.000 0.225 60 P C 0.318 177.414 177.300 -0.340 0.000 1.156 60 P CA 0.421 63.423 63.100 -0.163 0.000 0.787 60 P CB 0.331 31.937 31.700 -0.156 0.000 0.802 61 F N -0.278 119.670 119.950 -0.004 0.000 2.450 61 F HA 0.420 4.952 4.527 0.009 0.000 0.332 61 F C 0.428 176.209 175.800 -0.032 0.000 1.093 61 F CA -1.042 56.927 58.000 -0.052 0.000 1.003 61 F CB 1.864 40.799 39.000 -0.108 0.000 1.151 61 F HN -0.333 nan 8.300 nan 0.000 0.474 62 V N 4.289 124.286 119.914 0.138 0.000 2.715 62 V HA 0.742 4.868 4.120 0.009 0.000 0.310 62 V C -1.567 174.598 176.094 0.119 0.000 1.054 62 V CA -0.778 61.581 62.300 0.098 0.000 0.928 62 V CB 2.186 34.040 31.823 0.052 0.000 1.007 62 V HN 0.547 nan 8.190 nan 0.000 0.437 63 V N 5.960 125.930 119.914 0.094 0.000 2.407 63 V HA 0.680 4.806 4.120 0.009 0.000 0.291 63 V C -0.159 175.983 176.094 0.080 0.000 1.018 63 V CA 0.132 62.488 62.300 0.093 0.000 0.842 63 V CB 2.022 33.901 31.823 0.093 0.000 0.996 63 V HN 1.077 nan 8.190 nan 0.000 0.426 64 T N 9.682 124.274 114.554 0.063 0.000 2.807 64 T HA 0.560 4.915 4.350 0.009 0.000 0.279 64 T C -2.823 171.871 174.700 -0.009 0.000 0.993 64 T CA -1.128 60.994 62.100 0.036 0.000 0.970 64 T CB 1.850 70.731 68.868 0.021 0.000 0.950 64 T HN 0.560 nan 8.240 nan 0.000 0.441 65 P HA 0.275 nan 4.420 nan 0.000 0.278 65 P C -1.957 175.450 177.300 0.179 0.000 1.238 65 P CA -1.835 61.301 63.100 0.061 0.000 0.794 65 P CB 0.486 32.213 31.700 0.045 0.000 0.955 66 P HA 0.032 nan 4.420 nan 0.000 0.225 66 P C -0.033 177.368 177.300 0.167 0.000 1.156 66 P CA 1.042 64.227 63.100 0.142 0.000 0.787 66 P CB 0.418 32.171 31.700 0.087 0.000 0.802 67 L N -0.002 121.342 121.223 0.202 0.000 2.493 67 L HA 0.583 4.929 4.340 0.009 0.000 0.265 67 L C -1.428 175.606 176.870 0.273 0.000 0.954 67 L CA -1.149 53.785 54.840 0.156 0.000 0.844 67 L CB 1.632 43.740 42.059 0.082 0.000 1.302 67 L HN -0.051 nan 8.230 nan 0.000 0.405 68 F N 1.839 121.812 119.950 0.038 0.000 2.703 68 F HA 0.586 5.116 4.527 0.006 0.000 0.308 68 F C -1.097 174.727 175.800 0.040 0.000 1.126 68 F CA -1.110 56.911 58.000 0.036 0.000 0.959 68 F CB 1.195 40.214 39.000 0.032 0.000 1.297 68 F HN 0.565 nan 8.300 nan 0.000 0.441 69 R N 2.554 123.120 120.500 0.109 0.000 2.347 69 R HA 0.604 4.950 4.340 0.009 0.000 0.304 69 R C -1.815 174.534 176.300 0.081 0.000 1.072 69 R CA -0.548 55.566 56.100 0.024 0.000 0.980 69 R CB 0.995 31.343 30.300 0.080 0.000 0.986 69 R HN 0.809 nan 8.270 nan 0.000 0.448 70 L N 4.866 126.065 121.223 -0.040 0.000 2.349 70 L HA 0.370 4.716 4.340 0.009 0.000 0.278 70 L C -0.799 176.089 176.870 0.031 0.000 0.996 70 L CA -0.378 54.495 54.840 0.055 0.000 0.825 70 L CB 1.622 43.680 42.059 -0.001 0.000 1.243 70 L HN 0.702 nan 8.230 nan 0.000 0.412 71 D N 2.904 123.336 120.400 0.054 0.000 2.377 71 D HA 0.317 4.962 4.640 0.009 0.000 0.245 71 D C -0.123 176.178 176.300 0.002 0.000 1.196 71 D CA 0.084 54.104 54.000 0.033 0.000 0.962 71 D CB 1.514 42.338 40.800 0.040 0.000 1.127 71 D HN 0.761 nan 8.370 nan 0.000 0.471 72 A N 1.655 124.466 122.820 -0.015 0.000 2.566 72 A HA -0.024 4.302 4.320 0.009 0.000 0.245 72 A C 0.821 178.378 177.584 -0.044 0.000 1.056 72 A CA 0.253 52.253 52.037 -0.062 0.000 0.757 72 A CB 0.059 19.032 19.000 -0.045 0.000 0.979 72 A HN 0.614 nan 8.150 nan 0.000 0.508 73 K N -0.400 119.960 120.400 -0.066 0.000 3.500 73 K HA -0.130 4.196 4.320 0.009 0.000 0.313 73 K C -0.093 176.499 176.600 -0.013 0.000 1.338 73 K CA 1.338 57.601 56.287 -0.041 0.000 0.963 73 K CB -1.533 30.948 32.500 -0.032 0.000 1.267 73 K HN 0.855 nan 8.250 nan 0.000 0.448 74 Q N 0.645 120.446 119.800 0.001 0.000 2.205 74 Q HA 0.405 4.751 4.340 0.009 0.000 0.249 74 Q C -0.006 176.021 176.000 0.044 0.000 0.948 74 Q CA -0.196 55.623 55.803 0.027 0.000 0.895 74 Q CB 1.509 30.274 28.738 0.045 0.000 1.249 74 Q HN 0.306 nan 8.270 nan 0.000 0.458 75 Q N 1.169 121.000 119.800 0.052 0.000 2.377 75 Q HA 0.472 4.818 4.340 0.009 0.000 0.271 75 Q C -1.099 174.951 176.000 0.083 0.000 1.077 75 Q CA -0.460 55.384 55.803 0.068 0.000 0.820 75 Q CB 1.597 30.361 28.738 0.043 0.000 1.347 75 Q HN 0.538 nan 8.270 nan 0.000 0.444 76 N N 0.055 118.822 118.700 0.112 0.000 3.102 76 N HA 0.502 5.248 4.740 0.009 0.000 0.299 76 N C -1.591 173.936 175.510 0.028 0.000 1.482 76 N CA -0.407 52.676 53.050 0.055 0.000 0.785 76 N CB 2.473 40.991 38.487 0.051 0.000 1.680 76 N HN 0.565 nan 8.380 nan 0.000 0.594 77 S N -0.024 115.643 115.700 -0.054 0.000 2.621 77 S HA 0.693 5.169 4.470 0.009 0.000 0.302 77 S C -0.478 174.072 174.600 -0.083 0.000 1.093 77 S CA -0.661 57.515 58.200 -0.040 0.000 1.017 77 S CB 1.229 64.407 63.200 -0.038 0.000 1.077 77 S HN 0.317 nan 8.310 nan 0.000 0.517 78 L N 1.533 122.750 121.223 -0.009 0.000 2.354 78 L HA 0.626 4.972 4.340 0.009 0.000 0.269 78 L C -0.056 176.824 176.870 0.018 0.000 1.005 78 L CA -0.798 54.045 54.840 0.005 0.000 0.819 78 L CB 1.712 43.819 42.059 0.080 0.000 1.311 78 L HN 0.494 nan 8.230 nan 0.000 0.423 79 R N 1.833 122.345 120.500 0.021 0.000 2.393 79 R HA 0.671 5.016 4.340 0.009 0.000 0.310 79 R C -1.360 174.995 176.300 0.092 0.000 0.968 79 R CA -0.533 55.598 56.100 0.051 0.000 0.867 79 R CB 1.181 31.503 30.300 0.038 0.000 1.124 79 R HN 0.502 nan 8.270 nan 0.000 0.450 80 I N 3.413 124.068 120.570 0.141 0.000 2.389 80 I HA 0.459 4.635 4.170 0.009 0.000 0.288 80 I C -0.706 175.601 176.117 0.317 0.000 0.999 80 I CA -0.031 61.384 61.300 0.191 0.000 1.129 80 I CB 2.081 40.170 38.000 0.148 0.000 1.288 80 I HN 0.723 nan 8.210 nan 0.000 0.444 81 A N 5.596 128.586 122.820 0.283 0.000 2.398 81 A HA 0.527 4.853 4.320 0.009 0.000 0.301 81 A C -0.696 176.956 177.584 0.113 0.000 1.041 81 A CA -0.629 51.568 52.037 0.267 0.000 0.711 81 A CB 1.218 20.308 19.000 0.149 0.000 1.240 81 A HN 0.635 nan 8.150 nan 0.000 0.420 82 Q N 1.616 121.415 119.800 -0.001 0.000 2.286 82 Q HA 0.449 4.794 4.340 0.009 0.000 0.265 82 Q C -0.120 175.766 176.000 -0.190 0.000 1.080 82 Q CA 0.141 55.681 55.803 -0.439 0.000 0.906 82 Q CB 0.434 28.985 28.738 -0.312 0.000 1.227 82 Q HN 0.889 nan 8.270 nan 0.000 0.409 83 A N 4.398 127.085 122.820 -0.223 0.000 2.978 83 A HA 0.666 4.992 4.320 0.009 0.000 0.341 83 A C 0.162 177.673 177.584 -0.121 0.000 1.105 83 A CA 0.201 52.173 52.037 -0.108 0.000 0.819 83 A CB 0.223 nan 19.000 nan 0.000 1.080 83 A HN 1.034 nan 8.150 nan 0.000 0.476 84 G N 0.240 108.972 108.800 -0.113 0.000 2.472 84 G HA2 0.538 4.504 3.960 0.009 0.000 0.205 84 G HA3 0.538 4.504 3.960 0.009 0.000 0.205 84 G C 0.837 175.652 174.900 -0.142 0.000 1.270 84 G CA 0.350 45.386 45.100 -0.107 0.000 0.974 84 G HN 2.721 nan 8.290 nan 0.000 0.542 85 G N -2.382 106.312 108.800 -0.177 0.000 3.129 85 G HA2 0.488 4.454 3.960 0.009 0.000 0.686 85 G HA3 0.488 4.454 3.960 0.009 0.000 0.686 85 G C 0.317 175.069 174.900 -0.246 0.000 0.989 85 G CA 0.751 45.662 45.100 -0.314 0.000 0.810 85 G HN 2.453 nan 8.290 nan 0.000 0.539 86 V N 2.205 121.926 119.914 -0.323 0.000 2.834 86 V HA 0.983 5.108 4.120 0.009 0.000 0.313 86 V C 0.120 175.975 176.094 -0.398 0.000 1.060 86 V CA -0.944 61.249 62.300 -0.177 0.000 0.989 86 V CB 1.702 nan 31.823 nan 0.000 1.041 86 V HN 1.149 nan 8.190 nan 0.000 0.459 87 F N 1.429 121.374 119.950 -0.010 0.000 2.693 87 F HA 0.631 5.163 4.527 0.009 0.000 0.309 87 F C -2.035 173.766 175.800 0.003 0.000 1.129 87 F CA -1.557 56.447 58.000 0.007 0.000 0.948 87 F CB 1.883 40.899 39.000 0.026 0.000 1.315 87 F HN 0.530 nan 8.300 nan 0.000 0.447 88 P HA 0.260 nan 4.420 nan 0.000 0.266 88 P C 0.032 177.376 177.300 0.072 0.000 1.195 88 P CA -0.097 63.063 63.100 0.100 0.000 0.768 88 P CB 0.642 32.385 31.700 0.071 0.000 0.838 89 R N 0.418 120.935 120.500 0.029 0.000 2.334 89 R HA 0.230 4.576 4.340 0.009 0.000 0.212 89 R C 1.452 177.731 176.300 -0.034 0.000 0.897 89 R CA 1.354 57.456 56.100 0.004 0.000 1.056 89 R CB -1.293 nan 30.300 nan 0.000 1.046 89 R HN 0.698 nan 8.270 nan 0.000 0.513 90 D N -0.220 120.150 120.400 -0.050 0.000 2.379 90 D HA 0.293 4.938 4.640 0.009 0.000 0.208 90 D C 0.569 176.776 176.300 -0.155 0.000 1.065 90 D CA 0.318 54.264 54.000 -0.091 0.000 0.848 90 D CB 0.345 nan 40.800 nan 0.000 0.949 90 D HN 0.445 nan 8.370 nan 0.000 0.509 91 K N -0.078 120.234 120.400 -0.147 0.000 2.532 91 K HA 0.405 4.730 4.320 0.009 0.000 0.265 91 K C -0.961 175.552 176.600 -0.145 0.000 0.948 91 K CA -0.543 55.633 56.287 -0.185 0.000 0.842 91 K CB 3.006 35.443 32.500 -0.106 0.000 1.392 91 K HN 0.172 nan 8.250 nan 0.000 0.436 92 E N 0.574 120.683 120.200 -0.151 0.000 2.392 92 E HA 0.223 4.578 4.350 0.009 0.000 0.256 92 E C -0.614 176.073 176.600 0.144 0.000 1.145 92 E CA -0.031 56.373 56.400 0.007 0.000 0.929 92 E CB 1.209 30.997 29.700 0.146 0.000 0.998 92 E HN 0.325 nan 8.360 nan 0.000 0.442 93 S N 0.448 116.219 115.700 0.119 0.000 2.632 93 S HA 0.569 5.045 4.470 0.009 0.000 0.289 93 S C -1.423 173.119 174.600 -0.096 0.000 1.115 93 S CA -0.748 57.538 58.200 0.142 0.000 0.889 93 S CB 1.471 64.767 63.200 0.161 0.000 1.116 93 S HN 0.334 nan 8.310 nan 0.000 0.486 94 L N 1.967 123.080 121.223 -0.183 0.000 2.408 94 L HA 0.723 5.069 4.340 0.009 0.000 0.268 94 L C -1.197 175.487 176.870 -0.311 0.000 0.986 94 L CA -0.131 54.392 54.840 -0.528 0.000 0.820 94 L CB 1.278 42.692 42.059 -1.075 0.000 1.303 94 L HN 0.501 nan 8.230 nan 0.000 0.411 95 K N 2.995 123.155 120.400 -0.400 0.000 2.409 95 K HA 0.492 4.818 4.320 0.009 0.000 0.252 95 K C -1.808 174.553 176.600 -0.400 0.000 1.036 95 K CA -0.421 55.732 56.287 -0.224 0.000 0.871 95 K CB 1.815 34.214 32.500 -0.169 0.000 1.374 95 K HN 0.591 nan 8.250 nan 0.000 0.459 96 W N 1.221 122.491 121.300 -0.050 0.000 2.702 96 W HA 0.431 5.096 4.660 0.009 0.000 0.331 96 W C -0.612 175.918 176.519 0.018 0.000 1.049 96 W CA -0.712 56.620 57.345 -0.022 0.000 1.230 96 W CB 1.134 30.615 29.460 0.034 0.000 1.408 96 W HN 0.261 nan 8.180 nan 0.000 0.492 97 L N 4.575 125.919 121.223 0.201 0.000 2.272 97 L HA 0.661 5.006 4.340 0.009 0.000 0.289 97 L C -0.958 176.047 176.870 0.224 0.000 1.032 97 L CA -0.356 54.581 54.840 0.160 0.000 0.810 97 L CB 0.354 42.443 42.059 0.050 0.000 1.205 97 L HN 0.440 nan 8.230 nan 0.000 0.422 98 c N 4.601 123.348 118.600 0.245 0.000 2.379 98 c HA 0.737 5.313 4.570 0.009 0.000 0.323 98 c C -0.305 173.878 174.090 0.154 0.000 1.262 98 c CA -0.844 55.601 56.329 0.194 0.000 1.581 98 c CB 1.276 43.913 42.510 0.213 0.000 2.221 98 c HN 0.609 nan 8.230 nan 0.000 0.497 99 V N 4.028 124.009 119.914 0.111 0.000 2.376 99 V HA 0.441 4.567 4.120 0.009 0.000 0.287 99 V C -0.136 175.996 176.094 0.064 0.000 1.015 99 V CA -0.538 61.817 62.300 0.092 0.000 0.834 99 V CB 1.288 33.166 31.823 0.091 0.000 1.001 99 V HN 0.820 nan 8.190 nan 0.000 0.428 100 K N 3.269 123.700 120.400 0.053 0.000 2.206 100 K HA 0.699 5.024 4.320 0.009 0.000 0.264 100 K C 0.194 176.807 176.600 0.023 0.000 0.967 100 K CA -0.445 55.867 56.287 0.041 0.000 0.844 100 K CB 1.718 34.245 32.500 0.044 0.000 1.099 100 K HN 0.841 nan 8.250 nan 0.000 0.441 101 G N 5.094 113.921 108.800 0.045 0.000 2.377 101 G HA2 0.377 4.343 3.960 0.009 0.000 0.316 101 G HA3 0.377 4.343 3.960 0.009 0.000 0.316 101 G C -0.427 174.531 174.900 0.098 0.000 1.115 101 G CA -0.650 44.483 45.100 0.055 0.000 0.952 101 G HN 0.607 nan 8.290 nan 0.000 0.441 102 I N 4.846 125.454 120.570 0.063 0.000 2.291 102 I HA 0.214 4.390 4.170 0.009 0.000 0.290 102 I C -1.836 174.343 176.117 0.104 0.000 1.050 102 I CA -1.868 59.475 61.300 0.071 0.000 1.245 102 I CB 1.819 39.837 38.000 0.030 0.000 1.405 102 I HN 0.297 nan 8.210 nan 0.000 0.478 125 D N 0.338 120.755 120.400 0.028 0.000 2.414 125 D HA 0.492 5.138 4.640 0.009 0.000 0.242 125 D C 0.041 176.367 176.300 0.045 0.000 1.129 125 D CA 0.705 54.727 54.000 0.036 0.000 0.885 125 D CB 1.347 42.172 40.800 0.040 0.000 1.198 125 D HN 0.561 nan 8.370 nan 0.000 0.437 126 V N 2.521 122.463 119.914 0.047 0.000 2.275 126 V HA 0.597 4.723 4.120 0.009 0.000 0.272 126 V C 1.050 177.191 176.094 0.078 0.000 1.028 126 V CA -0.533 61.803 62.300 0.059 0.000 0.810 126 V CB 1.148 32.998 31.823 0.044 0.000 1.043 126 V HN 0.860 nan 8.190 nan 0.000 0.453 127 G N 3.930 112.811 108.800 0.134 0.000 2.370 127 G HA2 0.514 4.479 3.960 0.009 0.000 0.272 127 G HA3 0.514 4.479 3.960 0.009 0.000 0.272 127 G C -0.640 174.394 174.900 0.223 0.000 1.208 127 G CA -0.191 45.016 45.100 0.179 0.000 0.856 127 G HN 0.498 nan 8.290 nan 0.000 0.500 128 V N 2.305 122.233 119.914 0.023 0.000 2.495 128 V HA 0.573 4.698 4.120 0.009 0.000 0.298 128 V C -0.970 175.058 176.094 -0.110 0.000 1.031 128 V CA -0.616 61.725 62.300 0.069 0.000 0.871 128 V CB 1.389 33.220 31.823 0.013 0.000 0.988 128 V HN 0.583 nan 8.190 nan 0.000 0.432 129 F N 3.531 123.480 119.950 -0.002 0.000 2.553 129 F HA 0.633 5.165 4.527 0.009 0.000 0.335 129 F C -0.205 175.570 175.800 -0.042 0.000 1.148 129 F CA -0.652 57.344 58.000 -0.006 0.000 0.963 129 F CB 2.038 41.031 39.000 -0.012 0.000 1.217 129 F HN 0.314 nan 8.300 nan 0.000 0.441 130 V N 4.523 124.475 119.914 0.065 0.000 2.680 130 V HA 0.625 4.750 4.120 0.009 0.000 0.309 130 V C -1.107 174.898 176.094 -0.148 0.000 1.052 130 V CA -0.286 61.947 62.300 -0.112 0.000 0.908 130 V CB 1.957 33.645 31.823 -0.225 0.000 1.001 130 V HN 0.841 nan 8.190 nan 0.000 0.431 131 Q N 4.433 124.068 119.800 -0.276 0.000 2.342 131 Q HA 0.597 4.943 4.340 0.009 0.000 0.267 131 Q C -1.933 173.765 176.000 -0.504 0.000 1.038 131 Q CA -0.525 55.186 55.803 -0.153 0.000 0.832 131 Q CB 2.009 30.723 28.738 -0.041 0.000 1.323 131 Q HN 0.677 nan 8.270 nan 0.000 0.448 132 F N 0.823 120.626 119.950 -0.245 0.000 2.541 132 F HA 0.863 5.395 4.527 0.009 0.000 0.331 132 F C -0.129 175.417 175.800 -0.423 0.000 1.057 132 F CA -0.687 57.011 58.000 -0.504 0.000 0.975 132 F CB 2.357 40.809 39.000 -0.912 0.000 1.246 132 F HN 0.652 nan 8.300 nan 0.000 0.484 133 A N 1.650 124.423 122.820 -0.078 0.000 2.488 133 A HA 0.736 5.061 4.320 0.009 0.000 0.298 133 A C -1.224 176.362 177.584 0.004 0.000 1.044 133 A CA -0.540 51.497 52.037 -0.001 0.000 0.693 133 A CB 0.867 19.884 19.000 0.029 0.000 1.272 133 A HN 0.661 nan 8.150 nan 0.000 0.402 134 I N 1.860 122.455 120.570 0.043 0.000 2.428 134 I HA 0.242 4.417 4.170 0.009 0.000 0.289 134 I C 0.072 176.209 176.117 0.033 0.000 1.019 134 I CA -0.310 61.009 61.300 0.032 0.000 1.351 134 I CB 1.360 39.395 38.000 0.059 0.000 1.412 134 I HN 0.658 nan 8.210 nan 0.000 0.513 135 N N 5.204 123.912 118.700 0.013 0.000 2.623 135 N HA 0.165 4.911 4.740 0.009 0.000 0.256 135 N C -0.967 174.545 175.510 0.004 0.000 1.045 135 N CA -0.488 52.569 53.050 0.011 0.000 0.863 135 N CB 0.480 38.959 38.487 -0.013 0.000 1.182 135 N HN 0.392 nan 8.380 nan 0.000 0.523 136 N N 3.005 121.723 118.700 0.031 0.000 2.406 136 N HA 0.240 4.986 4.740 0.009 0.000 0.251 136 N C -1.191 174.360 175.510 0.069 0.000 1.069 136 N CA -0.158 52.918 53.050 0.043 0.000 0.947 136 N CB 0.107 38.625 38.487 0.052 0.000 1.111 136 N HN 0.392 nan 8.380 nan 0.000 0.497 137 c N 5.181 123.826 118.600 0.076 0.000 2.382 137 c HA 0.696 5.271 4.570 0.009 0.000 0.327 137 c C 0.509 174.789 174.090 0.317 0.000 1.250 137 c CA -1.007 55.423 56.329 0.169 0.000 1.707 137 c CB -0.603 41.940 42.510 0.055 0.000 2.272 137 c HN 0.691 nan 8.230 nan 0.000 0.506 138 I N -0.823 119.954 120.570 0.344 0.000 2.934 138 I HA 0.609 4.784 4.170 0.009 0.000 0.306 138 I C -0.713 175.386 176.117 -0.030 0.000 1.110 138 I CA -0.935 60.486 61.300 0.201 0.000 1.019 138 I CB 1.383 39.421 38.000 0.063 0.000 1.227 138 I HN 0.451 nan 8.210 nan 0.000 0.434 139 K N 2.957 123.119 120.400 -0.397 0.000 2.368 139 K HA 0.333 4.658 4.320 0.009 0.000 0.282 139 K C -0.908 175.413 176.600 -0.465 0.000 1.035 139 K CA -0.349 55.483 56.287 -0.759 0.000 0.973 139 K CB 1.009 33.033 32.500 -0.794 0.000 0.957 139 K HN 0.448 nan 8.250 nan 0.000 0.474 140 L N 5.716 126.632 121.223 -0.511 0.000 2.301 140 L HA 0.300 4.646 4.340 0.009 0.000 0.278 140 L C -1.382 175.211 176.870 -0.461 0.000 1.022 140 L CA -0.245 54.346 54.840 -0.414 0.000 0.854 140 L CB 0.538 42.330 42.059 -0.444 0.000 1.226 140 L HN 0.500 nan 8.230 nan 0.000 0.429 141 L N 5.944 126.958 121.223 -0.349 0.000 2.255 141 L HA 0.446 4.791 4.340 0.009 0.000 0.289 141 L C -0.418 176.348 176.870 -0.175 0.000 1.046 141 L CA -0.677 53.981 54.840 -0.303 0.000 0.816 141 L CB 1.515 43.440 42.059 -0.224 0.000 1.197 141 L HN 0.291 nan 8.230 nan 0.000 0.427 142 V N 4.558 124.350 119.914 -0.202 0.000 2.408 142 V HA 0.323 4.448 4.120 0.009 0.000 0.267 142 V C 0.277 176.327 176.094 -0.073 0.000 1.047 142 V CA -0.415 61.795 62.300 -0.149 0.000 0.937 142 V CB 0.950 32.534 31.823 -0.397 0.000 0.999 142 V HN 0.674 nan 8.190 nan 0.000 0.472 143 R N 6.523 127.020 120.500 -0.004 0.000 2.388 143 R HA 0.445 4.790 4.340 0.009 0.000 0.314 143 R C -2.838 173.465 176.300 0.005 0.000 0.959 143 R CA -1.968 54.138 56.100 0.010 0.000 0.851 143 R CB 2.087 32.429 30.300 0.071 0.000 1.168 143 R HN 0.412 nan 8.270 nan 0.000 0.472 144 P HA 0.010 nan 4.420 nan 0.000 0.266 144 P C -0.509 176.793 177.300 0.002 0.000 1.193 144 P CA 0.298 63.390 63.100 -0.013 0.000 0.770 144 P CB 0.605 32.282 31.700 -0.038 0.000 0.836 145 N N 0.707 119.413 118.700 0.011 0.000 2.446 145 N HA -0.101 4.644 4.740 0.009 0.000 0.179 145 N C 1.133 176.658 175.510 0.027 0.000 1.054 145 N CA 0.393 53.456 53.050 0.021 0.000 0.905 145 N CB 0.027 38.521 38.487 0.013 0.000 0.973 145 N HN 0.601 nan 8.380 nan 0.000 0.448 146 E N 0.927 121.134 120.200 0.012 0.000 2.190 146 E HA 0.022 4.378 4.350 0.009 0.000 0.191 146 E C 0.090 176.699 176.600 0.014 0.000 0.978 146 E CA 0.138 56.544 56.400 0.010 0.000 0.839 146 E CB 0.070 29.767 29.700 -0.004 0.000 0.787 146 E HN 0.253 nan 8.360 nan 0.000 0.473 147 L N 2.471 123.687 121.223 -0.011 0.000 2.628 147 L HA 0.027 4.373 4.340 0.009 0.000 0.274 147 L C 0.726 177.654 176.870 0.096 0.000 1.209 147 L CA 0.161 54.977 54.840 -0.040 0.000 0.930 147 L CB -0.398 41.537 42.059 -0.207 0.000 1.183 147 L HN 0.178 nan 8.230 nan 0.000 0.492 148 K N 3.634 124.105 120.400 0.118 0.000 2.412 148 K HA 0.491 4.817 4.320 0.009 0.000 0.281 148 K C 0.856 177.703 176.600 0.411 0.000 1.027 148 K CA 0.379 56.797 56.287 0.218 0.000 0.989 148 K CB 0.142 nan 32.500 nan 0.000 0.935 148 K HN 0.999 nan 8.250 nan 0.000 0.475 149 G N 0.676 109.675 108.800 0.331 0.000 2.645 149 G HA2 0.019 3.984 3.960 0.009 0.000 0.239 149 G HA3 0.019 3.984 3.960 0.009 0.000 0.239 149 G C 0.416 175.467 174.900 0.253 0.000 1.331 149 G CA 0.898 46.194 45.100 0.328 0.000 0.890 149 G HN 2.175 nan 8.290 nan 0.000 0.572 150 T N -3.231 111.332 114.554 0.015 0.000 2.831 150 T HA 0.757 5.113 4.350 0.009 0.000 0.287 150 T C -1.730 172.559 174.700 -0.684 0.000 1.070 150 T CA -0.530 61.315 62.100 -0.425 0.000 1.010 150 T CB 2.181 70.930 68.868 -0.198 0.000 1.264 150 T HN 0.371 nan 8.240 nan 0.000 0.532 151 P HA -0.066 nan 4.420 nan 0.000 0.216 151 P C 1.818 179.094 177.300 -0.040 0.000 1.153 151 P CA 1.233 64.080 63.100 -0.420 0.000 0.858 151 P CB -0.367 31.203 31.700 -0.217 0.000 0.789 152 I N -2.646 117.899 120.570 -0.041 0.000 2.567 152 I HA -0.215 3.961 4.170 0.009 0.000 0.257 152 I C 1.734 177.851 176.117 0.001 0.000 1.184 152 I CA 1.500 62.820 61.300 0.033 0.000 1.451 152 I CB -1.046 36.968 38.000 0.022 0.000 1.089 152 I HN -0.029 nan 8.210 nan 0.000 0.441 153 Q N 0.592 120.340 119.800 -0.087 0.000 2.364 153 Q HA -0.040 4.305 4.340 0.009 0.000 0.207 153 Q C 0.954 176.606 176.000 -0.581 0.000 0.970 153 Q CA 1.351 56.949 55.803 -0.342 0.000 0.888 153 Q CB 0.008 28.448 28.738 -0.497 0.000 0.951 153 Q HN 0.647 nan 8.270 nan 0.000 0.469 154 F N -1.838 118.103 119.950 -0.015 0.000 2.688 154 F HA 0.351 4.883 4.527 0.009 0.000 0.310 154 F C 1.592 177.398 175.800 0.010 0.000 1.098 154 F CA -0.138 57.871 58.000 0.015 0.000 1.228 154 F CB 0.188 39.234 39.000 0.077 0.000 1.042 154 F HN -0.069 nan 8.300 nan 0.000 0.557 155 A N 0.304 123.193 122.820 0.116 0.000 1.933 155 A HA -0.228 4.097 4.320 0.009 0.000 0.218 155 A C 2.144 179.723 177.584 -0.009 0.000 1.175 155 A CA 1.972 54.102 52.037 0.156 0.000 0.628 155 A CB -0.525 18.626 19.000 0.252 0.000 0.814 155 A HN 0.443 nan 8.150 nan 0.000 0.444 156 E N -0.098 119.792 120.200 -0.518 0.000 2.347 156 E HA -0.145 4.210 4.350 0.009 0.000 0.196 156 E C 0.975 177.610 176.600 0.058 0.000 1.008 156 E CA 0.711 56.739 56.400 -0.620 0.000 0.852 156 E CB -0.080 29.165 29.700 -0.759 0.000 0.783 156 E HN 0.556 nan 8.360 nan 0.000 0.505 157 N N 0.465 119.216 118.700 0.086 0.000 2.512 157 N HA -0.046 4.700 4.740 0.009 0.000 0.183 157 N C 0.137 175.697 175.510 0.083 0.000 1.073 157 N CA 0.383 53.506 53.050 0.122 0.000 0.911 157 N CB -0.101 38.489 38.487 0.171 0.000 0.964 157 N HN 0.212 nan 8.380 nan 0.000 0.447 158 L N 1.651 122.913 121.223 0.064 0.000 2.601 158 L HA -0.024 4.322 4.340 0.009 0.000 0.277 158 L C 0.509 177.246 176.870 -0.221 0.000 1.219 158 L CA 0.239 54.941 54.840 -0.229 0.000 0.915 158 L CB -0.062 41.694 42.059 -0.506 0.000 1.160 158 L HN 0.134 nan 8.230 nan 0.000 0.494 159 S N 1.868 117.347 115.700 -0.367 0.000 2.568 159 S HA 0.703 5.178 4.470 0.009 0.000 0.302 159 S C -1.246 173.094 174.600 -0.434 0.000 1.082 159 S CA -0.934 57.157 58.200 -0.182 0.000 1.009 159 S CB 1.574 64.751 63.200 -0.038 0.000 1.069 159 S HN 0.435 nan 8.310 nan 0.000 0.500 160 W N 0.611 121.876 121.300 -0.057 0.000 2.761 160 W HA 0.747 5.413 4.660 0.009 0.000 0.340 160 W C -0.052 176.455 176.519 -0.020 0.000 1.072 160 W CA -0.614 56.695 57.345 -0.061 0.000 1.215 160 W CB 1.854 31.267 29.460 -0.079 0.000 1.420 160 W HN 0.605 nan 8.180 nan 0.000 0.519 161 K N 0.578 121.085 120.400 0.177 0.000 2.512 161 K HA 0.724 5.050 4.320 0.009 0.000 0.263 161 K C -1.526 175.130 176.600 0.092 0.000 0.966 161 K CA -0.919 55.436 56.287 0.113 0.000 0.851 161 K CB 2.681 35.210 32.500 0.050 0.000 1.395 161 K HN 0.188 nan 8.250 nan 0.000 0.440 162 V N 1.659 121.623 119.914 0.084 0.000 2.459 162 V HA 0.487 4.613 4.120 0.009 0.000 0.295 162 V C -0.849 175.271 176.094 0.043 0.000 1.029 162 V CA -0.409 61.927 62.300 0.060 0.000 0.874 162 V CB 1.547 33.433 31.823 0.106 0.000 0.985 162 V HN 0.780 nan 8.190 nan 0.000 0.438 163 D N 3.174 123.586 120.400 0.020 0.000 2.717 163 D HA 0.359 5.004 4.640 0.009 0.000 0.223 163 D C 0.507 176.801 176.300 -0.011 0.000 1.240 163 D CA 0.357 54.360 54.000 0.005 0.000 0.801 163 D CB 2.299 43.094 40.800 -0.008 0.000 1.556 163 D HN 0.894 nan 8.370 nan 0.000 0.462 164 G N 1.554 110.348 108.800 -0.010 0.000 2.341 164 G HA2 -0.023 3.942 3.960 0.009 0.000 0.292 164 G HA3 -0.023 3.942 3.960 0.009 0.000 0.292 164 G C 1.085 175.976 174.900 -0.015 0.000 1.021 164 G CA 1.145 46.233 45.100 -0.020 0.000 0.905 164 G HN 1.601 nan 8.290 nan 0.000 0.508 165 G N -1.875 106.928 108.800 0.005 0.000 2.153 165 G HA2 -0.248 3.718 3.960 0.009 0.000 0.252 165 G HA3 -0.248 3.718 3.960 0.009 0.000 0.252 165 G C 0.194 175.105 174.900 0.018 0.000 0.994 165 G CA 1.352 46.462 45.100 0.018 0.000 0.698 165 G HN 1.096 nan 8.290 nan 0.000 0.521 166 K N -1.103 119.300 120.400 0.005 0.000 2.426 166 K HA 0.703 5.029 4.320 0.009 0.000 0.251 166 K C -0.723 175.878 176.600 0.003 0.000 0.941 166 K CA -1.092 55.194 56.287 -0.003 0.000 0.808 166 K CB 2.096 34.563 32.500 -0.055 0.000 1.265 166 K HN 0.133 nan 8.250 nan 0.000 0.432 167 L N 4.071 125.308 121.223 0.023 0.000 2.257 167 L HA 0.480 4.826 4.340 0.009 0.000 0.290 167 L C -1.407 175.589 176.870 0.209 0.000 1.044 167 L CA -0.048 54.807 54.840 0.025 0.000 0.810 167 L CB 0.416 42.369 42.059 -0.177 0.000 1.193 167 L HN 0.494 nan 8.230 nan 0.000 0.425 168 I N 5.553 126.203 120.570 0.134 0.000 2.339 168 I HA 0.603 4.779 4.170 0.009 0.000 0.290 168 I C 0.213 176.282 176.117 -0.080 0.000 0.994 168 I CA -0.215 61.103 61.300 0.031 0.000 1.191 168 I CB 1.660 39.627 38.000 -0.055 0.000 1.343 168 I HN 0.742 nan 8.210 nan 0.000 0.458 169 A N 5.143 127.794 122.820 -0.282 0.000 2.306 169 A HA 0.691 5.016 4.320 0.009 0.000 0.314 169 A C -0.353 176.936 177.584 -0.492 0.000 1.164 169 A CA -0.420 51.079 52.037 -0.897 0.000 0.822 169 A CB 0.819 19.064 19.000 -1.257 0.000 1.130 169 A HN 0.746 nan 8.150 nan 0.000 0.496 170 E N 1.628 121.525 120.200 -0.504 0.000 2.187 170 E HA 0.439 4.794 4.350 0.009 0.000 0.268 170 E C -1.061 175.383 176.600 -0.259 0.000 0.896 170 E CA -0.616 55.618 56.400 -0.278 0.000 0.766 170 E CB 1.147 30.727 29.700 -0.200 0.000 1.142 170 E HN 0.491 nan 8.360 nan 0.000 0.408 171 N N 5.346 123.947 118.700 -0.165 0.000 2.569 171 N HA 0.322 5.068 4.740 0.009 0.000 0.254 171 N C -2.213 173.241 175.510 -0.093 0.000 1.004 171 N CA -2.441 50.537 53.050 -0.120 0.000 0.904 171 N CB 1.786 40.216 38.487 -0.096 0.000 1.165 171 N HN 0.365 nan 8.380 nan 0.000 0.513 172 P HA 0.051 nan 4.420 nan 0.000 0.251 172 P C 0.094 177.342 177.300 -0.086 0.000 1.223 172 P CA 0.145 63.209 63.100 -0.061 0.000 0.796 172 P CB 0.123 31.807 31.700 -0.026 0.000 1.068 173 S N 1.271 116.916 115.700 -0.093 0.000 2.600 173 S HA 0.242 4.718 4.470 0.009 0.000 0.265 173 S C -1.469 172.986 174.600 -0.242 0.000 1.325 173 S CA -1.004 57.076 58.200 -0.200 0.000 1.002 173 S CB 0.224 63.350 63.200 -0.122 0.000 0.921 173 S HN -0.024 nan 8.310 nan 0.000 0.554 174 P HA 0.213 nan 4.420 nan 0.000 0.253 174 P C -0.625 176.318 177.300 -0.595 0.000 1.260 174 P CA 0.178 62.967 63.100 -0.519 0.000 0.800 174 P CB -0.292 30.993 31.700 -0.690 0.000 1.162 175 F N -1.059 118.768 119.950 -0.205 0.000 2.507 175 F HA 0.379 4.912 4.527 0.009 0.000 0.327 175 F C 0.890 176.596 175.800 -0.157 0.000 1.068 175 F CA -1.389 56.543 58.000 -0.113 0.000 0.965 175 F CB 0.505 39.475 39.000 -0.050 0.000 1.192 175 F HN -0.277 nan 8.300 nan 0.000 0.476 176 Y N 2.437 122.803 120.300 0.110 0.000 2.620 176 Y HA 0.116 4.672 4.550 0.010 0.000 0.330 176 Y C 0.400 176.355 175.900 0.092 0.000 1.186 176 Y CA 0.027 58.147 58.100 0.034 0.000 1.467 176 Y CB 0.296 38.678 38.460 -0.130 0.000 1.262 176 Y HN 0.191 nan 8.280 nan 0.000 0.550 177 M N 4.091 123.807 119.600 0.193 0.000 2.103 177 M HA 0.181 4.666 4.480 0.009 0.000 0.350 177 M C -0.727 175.706 176.300 0.221 0.000 1.100 177 M CA -0.277 55.138 55.300 0.192 0.000 1.042 177 M CB 0.167 32.861 32.600 0.157 0.000 1.368 177 M HN 0.607 nan 8.290 nan 0.000 0.404 178 N N 3.671 122.487 118.700 0.195 0.000 2.739 178 N HA 0.264 5.010 4.740 0.009 0.000 0.266 178 N C -0.352 175.267 175.510 0.182 0.000 1.168 178 N CA -0.092 53.061 53.050 0.171 0.000 1.055 178 N CB 0.269 38.808 38.487 0.087 0.000 1.393 178 N HN 0.566 nan 8.380 nan 0.000 0.514 179 I N 0.776 121.478 120.570 0.220 0.000 2.598 179 I HA -0.020 4.156 4.170 0.009 0.000 0.284 179 I C 1.564 177.796 176.117 0.191 0.000 1.140 179 I CA 0.192 61.641 61.300 0.249 0.000 1.420 179 I CB 0.856 39.023 38.000 0.279 0.000 1.387 179 I HN 0.588 nan 8.210 nan 0.000 0.553 180 G N 5.360 114.263 108.800 0.172 0.000 2.833 180 G HA2 0.060 4.026 3.960 0.009 0.000 0.210 180 G HA3 0.060 4.026 3.960 0.009 0.000 0.210 180 G C 0.294 175.262 174.900 0.112 0.000 1.139 180 G CA 0.088 45.263 45.100 0.125 0.000 0.771 180 G HN 0.663 nan 8.290 nan 0.000 0.535 181 E N -0.499 119.780 120.200 0.131 0.000 2.321 181 E HA 0.513 4.869 4.350 0.009 0.000 0.281 181 E C -2.358 174.314 176.600 0.120 0.000 0.910 181 E CA -0.775 55.684 56.400 0.100 0.000 0.770 181 E CB 2.156 31.897 29.700 0.068 0.000 1.225 181 E HN 0.013 nan 8.360 nan 0.000 0.417 182 L N 3.332 124.595 121.223 0.067 0.000 2.493 182 L HA 0.631 4.976 4.340 0.009 0.000 0.265 182 L C -1.430 175.434 176.870 -0.010 0.000 0.954 182 L CA 0.049 54.902 54.840 0.021 0.000 0.844 182 L CB 2.146 44.146 42.059 -0.098 0.000 1.302 182 L HN 0.706 nan 8.230 nan 0.000 0.405 183 T N 1.035 115.585 114.554 -0.007 0.000 2.896 183 T HA 0.798 5.153 4.350 0.009 0.000 0.297 183 T C -1.253 173.494 174.700 0.079 0.000 1.108 183 T CA -0.594 61.520 62.100 0.024 0.000 1.004 183 T CB 1.737 70.616 68.868 0.019 0.000 1.159 183 T HN 0.532 nan 8.240 nan 0.000 0.499 184 F N 0.578 120.470 119.950 -0.096 0.000 2.630 184 F HA 0.589 5.121 4.527 0.009 0.000 0.325 184 F C 0.657 176.425 175.800 -0.054 0.000 1.184 184 F CA 0.062 58.003 58.000 -0.099 0.000 1.011 184 F CB 1.288 40.227 39.000 -0.101 0.000 1.268 184 F HN 1.290 nan 8.300 nan 0.000 0.480 185 G N 3.111 111.641 108.800 -0.451 0.000 2.179 185 G HA2 0.076 4.042 3.960 0.009 0.000 0.257 185 G HA3 0.076 4.042 3.960 0.009 0.000 0.257 185 G C 1.194 175.998 174.900 -0.160 0.000 1.010 185 G CA 0.885 45.765 45.100 -0.367 0.000 0.736 185 G HN 2.362 nan 8.290 nan 0.000 0.513 186 G N -1.532 107.211 108.800 -0.095 0.000 2.168 186 G HA2 -0.294 3.671 3.960 0.009 0.000 0.257 186 G HA3 -0.294 3.671 3.960 0.009 0.000 0.257 186 G C 0.257 175.144 174.900 -0.022 0.000 0.997 186 G CA 1.329 46.400 45.100 -0.048 0.000 0.708 186 G HN 1.014 nan 8.290 nan 0.000 0.520 187 K N 0.379 120.777 120.400 -0.003 0.000 2.207 187 K HA 0.568 4.894 4.320 0.009 0.000 0.255 187 K C 0.467 177.092 176.600 0.042 0.000 0.941 187 K CA -0.091 56.208 56.287 0.020 0.000 0.825 187 K CB 1.751 34.268 32.500 0.027 0.000 1.119 187 K HN 0.282 nan 8.250 nan 0.000 0.430 188 S N 3.278 118.999 115.700 0.036 0.000 2.549 188 S HA 0.252 4.727 4.470 0.009 0.000 0.279 188 S C 0.021 174.653 174.600 0.052 0.000 1.321 188 S CA -0.509 57.714 58.200 0.038 0.000 1.054 188 S CB 0.224 63.445 63.200 0.034 0.000 0.899 188 S HN 0.368 nan 8.310 nan 0.000 0.497 189 I N 5.299 125.894 120.570 0.042 0.000 2.436 189 I HA 0.409 4.584 4.170 0.009 0.000 0.289 189 I C -2.273 173.887 176.117 0.071 0.000 1.010 189 I CA -2.866 58.465 61.300 0.051 0.000 1.098 189 I CB 1.182 39.160 38.000 -0.036 0.000 1.266 189 I HN 0.533 nan 8.210 nan 0.000 0.434 190 P HA 0.055 nan 4.420 nan 0.000 0.261 190 P C 0.082 177.540 177.300 0.262 0.000 1.203 190 P CA 0.158 63.359 63.100 0.169 0.000 0.767 190 P CB 0.216 32.022 31.700 0.177 0.000 0.785 191 S N 3.113 118.944 115.700 0.218 0.000 2.645 191 S HA 0.410 4.886 4.470 0.009 0.000 0.266 191 S C -0.197 174.647 174.600 0.405 0.000 1.258 191 S CA -0.289 58.093 58.200 0.304 0.000 0.990 191 S CB 1.134 64.439 63.200 0.175 0.000 0.967 191 S HN 0.682 nan 8.310 nan 0.000 0.556 192 H N -0.369 118.878 119.070 0.296 0.000 3.014 192 H HA 0.273 4.834 4.556 0.009 0.000 0.337 192 H C -1.516 173.750 175.328 -0.104 0.000 1.320 192 H CA -0.772 55.220 56.048 -0.093 0.000 1.128 192 H CB 1.214 30.642 29.762 -0.556 0.000 1.862 192 H HN 0.848 nan 8.280 nan 0.000 0.536 193 Y N 1.198 121.255 120.300 -0.406 0.000 2.379 193 Y HA 0.397 4.952 4.550 0.009 0.000 0.337 193 Y C -0.153 175.733 175.900 -0.024 0.000 1.238 193 Y CA -0.916 57.108 58.100 -0.127 0.000 1.405 193 Y CB 0.276 38.667 38.460 -0.114 0.000 1.310 193 Y HN 0.184 nan 8.280 nan 0.000 0.569 194 I N 4.087 124.814 120.570 0.263 0.000 2.330 194 I HA 0.303 4.479 4.170 0.009 0.000 0.289 194 I C -2.535 173.680 176.117 0.164 0.000 1.001 194 I CA -2.975 58.441 61.300 0.194 0.000 1.193 194 I CB 0.819 38.860 38.000 0.068 0.000 1.345 194 I HN 0.488 nan 8.210 nan 0.000 0.461 195 P HA 0.218 nan 4.420 nan 0.000 0.272 195 P C -2.624 174.488 177.300 -0.314 0.000 1.223 195 P CA -1.506 61.474 63.100 -0.201 0.000 0.784 195 P CB -0.416 31.326 31.700 0.069 0.000 0.923 196 P HA -0.055 nan 4.420 nan 0.000 0.265 196 P C 0.157 177.335 177.300 -0.203 0.000 1.187 196 P CA 0.500 63.391 63.100 -0.348 0.000 0.766 196 P CB -0.076 31.387 31.700 -0.395 0.000 0.820 197 K N -1.141 119.165 120.400 -0.157 0.000 3.012 197 K HA -0.167 4.159 4.320 0.009 0.000 0.259 197 K C 0.318 176.868 176.600 -0.084 0.000 0.989 197 K CA 0.772 56.993 56.287 -0.111 0.000 0.728 197 K CB -1.548 30.890 32.500 -0.104 0.000 1.260 197 K HN 0.546 nan 8.250 nan 0.000 0.480 198 S N -1.383 114.268 115.700 -0.080 0.000 2.929 198 S HA 0.622 5.098 4.470 0.009 0.000 0.311 198 S C -0.924 173.650 174.600 -0.044 0.000 1.213 198 S CA 0.092 58.264 58.200 -0.047 0.000 0.908 198 S CB 2.046 65.239 63.200 -0.013 0.000 1.287 198 S HN 0.363 nan 8.310 nan 0.000 0.594 199 T N -1.250 113.300 114.554 -0.007 0.000 2.838 199 T HA 0.736 5.092 4.350 0.009 0.000 0.292 199 T C -1.662 173.105 174.700 0.113 0.000 1.113 199 T CA -0.623 61.467 62.100 -0.016 0.000 1.008 199 T CB 1.671 70.488 68.868 -0.085 0.000 1.259 199 T HN 0.686 nan 8.240 nan 0.000 0.520 200 W N 0.115 121.293 121.300 -0.203 0.000 3.167 200 W HA 0.629 5.295 4.660 0.010 0.000 0.324 200 W C -1.919 174.362 176.519 -0.397 0.000 1.230 200 W CA -1.076 56.082 57.345 -0.312 0.000 1.184 200 W CB 2.104 31.363 29.460 -0.335 0.000 1.414 200 W HN 1.109 nan 8.180 nan 0.000 0.551 201 A N 3.836 126.031 122.820 -1.041 0.000 2.331 201 A HA 0.802 5.127 4.320 0.009 0.000 0.320 201 A C -1.995 175.165 177.584 -0.706 0.000 1.138 201 A CA -0.409 51.245 52.037 -0.640 0.000 0.790 201 A CB 0.821 19.498 19.000 -0.539 0.000 1.206 201 A HN 0.397 nan 8.150 nan 0.000 0.470 202 F N 1.179 121.103 119.950 -0.043 0.000 2.480 202 F HA 0.333 4.865 4.527 0.009 0.000 0.329 202 F C 0.271 176.064 175.800 -0.012 0.000 1.091 202 F CA -0.516 57.506 58.000 0.036 0.000 0.972 202 F CB 1.623 40.692 39.000 0.116 0.000 1.150 202 F HN 0.499 nan 8.300 nan 0.000 0.467 203 D N 2.572 123.078 120.400 0.176 0.000 2.423 203 D HA 0.182 4.828 4.640 0.009 0.000 0.238 203 D C -0.073 176.309 176.300 0.136 0.000 1.142 203 D CA 0.210 54.277 54.000 0.111 0.000 0.884 203 D CB 0.887 41.741 40.800 0.090 0.000 1.199 203 D HN 0.299 nan 8.370 nan 0.000 0.438 204 L N 3.191 124.479 121.223 0.109 0.000 2.371 204 L HA 0.308 4.654 4.340 0.009 0.000 0.272 204 L C -1.316 175.641 176.870 0.145 0.000 1.124 204 L CA -1.448 53.483 54.840 0.151 0.000 0.816 204 L CB -0.085 42.079 42.059 0.174 0.000 1.129 204 L HN 0.269 nan 8.230 nan 0.000 0.448 214 V N 0.734 120.715 119.914 0.110 0.000 2.513 214 V HA 0.739 4.865 4.120 0.009 0.000 0.299 214 V C 0.144 176.273 176.094 0.059 0.000 1.035 214 V CA -0.420 61.874 62.300 -0.011 0.000 0.889 214 V CB 1.545 33.003 31.823 -0.609 0.000 0.988 214 V HN 0.762 nan 8.190 nan 0.000 0.440 215 S N 3.393 119.134 115.700 0.069 0.000 2.536 215 S HA 0.838 5.313 4.470 0.009 0.000 0.287 215 S C -1.373 173.373 174.600 0.244 0.000 1.101 215 S CA -0.659 57.602 58.200 0.101 0.000 0.950 215 S CB 1.561 64.755 63.200 -0.009 0.000 1.056 215 S HN 0.856 nan 8.310 nan 0.000 0.481 216 W N 1.684 122.984 121.300 -0.000 0.000 3.296 216 W HA 0.755 5.420 4.660 0.009 0.000 0.314 216 W C -1.565 175.030 176.519 0.127 0.000 1.238 216 W CA -1.027 56.358 57.345 0.067 0.000 1.193 216 W CB 0.774 30.332 29.460 0.162 0.000 1.383 216 W HN 0.431 nan 8.180 nan 0.000 0.545 217 R N 3.553 124.202 120.500 0.249 0.000 2.534 217 R HA 0.557 4.902 4.340 0.009 0.000 0.301 217 R C 0.124 176.598 176.300 0.291 0.000 0.961 217 R CA -1.022 55.173 56.100 0.160 0.000 0.871 217 R CB 2.233 32.569 30.300 0.060 0.000 1.170 217 R HN 0.717 nan 8.270 nan 0.000 0.446 218 I N -0.166 120.598 120.570 0.324 0.000 2.945 218 I HA 0.374 4.550 4.170 0.009 0.000 0.292 218 I C -0.237 175.972 176.117 0.152 0.000 1.093 218 I CA -0.413 61.043 61.300 0.261 0.000 1.336 218 I CB 0.667 38.832 38.000 0.275 0.000 1.435 218 I HN 0.449 nan 8.210 nan 0.000 0.593 219 I N 3.798 124.440 120.570 0.120 0.000 2.331 219 I HA 0.227 4.402 4.170 0.009 0.000 0.292 219 I C 0.019 176.168 176.117 0.052 0.000 0.998 219 I CA -0.553 60.790 61.300 0.072 0.000 1.267 219 I CB 1.040 39.075 38.000 0.058 0.000 1.386 219 I HN 0.788 nan 8.210 nan 0.000 0.476 220 N N 4.036 122.756 118.700 0.033 0.000 2.366 220 N HA 0.081 4.827 4.740 0.009 0.000 0.277 220 N C 0.322 175.829 175.510 -0.005 0.000 1.275 220 N CA -0.346 52.711 53.050 0.012 0.000 0.964 220 N CB 0.406 38.897 38.487 0.006 0.000 1.167 220 N HN 0.375 nan 8.380 nan 0.000 0.568 221 D N -1.400 118.988 120.400 -0.020 0.000 2.269 221 D HA -0.080 4.565 4.640 0.009 0.000 0.208 221 D C 0.795 177.084 176.300 -0.020 0.000 0.963 221 D CA 0.981 54.966 54.000 -0.025 0.000 0.864 221 D CB -0.040 40.743 40.800 -0.029 0.000 0.936 221 D HN 0.499 nan 8.370 nan 0.000 0.505 222 Q N -0.552 119.240 119.800 -0.014 0.000 2.360 222 Q HA 0.280 4.626 4.340 0.009 0.000 0.202 222 Q C 1.443 177.440 176.000 -0.006 0.000 0.915 222 Q CA 0.395 56.192 55.803 -0.011 0.000 0.943 222 Q CB -0.002 28.731 28.738 -0.009 0.000 1.064 222 Q HN 0.221 nan 8.270 nan 0.000 0.511 223 G N -0.340 108.458 108.800 -0.004 0.000 2.143 223 G HA2 -0.204 3.761 3.960 0.009 0.000 0.249 223 G HA3 -0.204 3.761 3.960 0.009 0.000 0.249 223 G C 0.413 175.319 174.900 0.009 0.000 0.981 223 G CA -0.088 45.013 45.100 0.002 0.000 0.665 223 G HN 0.673 nan 8.290 nan 0.000 0.528 224 G N -0.764 108.041 108.800 0.007 0.000 2.476 224 G HA2 0.602 4.567 3.960 0.009 0.000 0.286 224 G HA3 0.602 4.567 3.960 0.009 0.000 0.286 224 G C 0.253 175.163 174.900 0.016 0.000 1.177 224 G CA -0.833 44.272 45.100 0.008 0.000 0.870 224 G HN 0.551 nan 8.290 nan 0.000 0.528 225 L N 1.003 122.235 121.223 0.014 0.000 2.367 225 L HA 0.166 4.512 4.340 0.009 0.000 0.275 225 L C 0.424 177.299 176.870 0.009 0.000 1.129 225 L CA -0.446 54.407 54.840 0.021 0.000 0.839 225 L CB 1.141 43.208 42.059 0.014 0.000 1.133 225 L HN 0.568 nan 8.230 nan 0.000 0.453 226 D N 1.988 122.402 120.400 0.024 0.000 2.451 226 D HA 0.222 4.868 4.640 0.009 0.000 0.259 226 D C 0.002 176.274 176.300 -0.047 0.000 1.201 226 D CA -0.531 53.476 54.000 0.012 0.000 1.028 226 D CB 0.782 41.624 40.800 0.069 0.000 1.095 226 D HN 0.412 nan 8.370 nan 0.000 0.539 227 R N 0.322 120.757 120.500 -0.107 0.000 2.734 227 R HA 0.266 4.612 4.340 0.009 0.000 0.266 227 R C -0.398 175.642 176.300 -0.433 0.000 1.044 227 R CA -0.575 55.364 56.100 -0.268 0.000 1.128 227 R CB 0.120 30.211 30.300 -0.347 0.000 1.010 227 R HN 0.357 nan 8.270 nan 0.000 0.461 228 L N 3.294 124.254 121.223 -0.439 0.000 2.361 228 L HA 0.241 4.587 4.340 0.009 0.000 0.278 228 L C -1.235 175.152 176.870 -0.805 0.000 1.113 228 L CA 0.191 54.746 54.840 -0.476 0.000 0.849 228 L CB 0.027 41.911 42.059 -0.291 0.000 1.155 228 L HN 0.561 nan 8.230 nan 0.000 0.452 229 Y N 2.604 122.495 120.300 -0.682 0.000 2.457 229 Y HA 0.675 5.230 4.550 0.009 0.000 0.333 229 Y C 0.365 175.703 175.900 -0.937 0.000 1.119 229 Y CA -0.610 56.944 58.100 -0.910 0.000 1.143 229 Y CB 1.949 39.568 38.460 -1.401 0.000 1.230 229 Y HN 0.533 nan 8.280 nan 0.000 0.469 230 S N 2.182 117.669 115.700 -0.354 0.000 2.619 230 S HA 0.586 5.061 4.470 0.009 0.000 0.280 230 S C -1.262 173.419 174.600 0.135 0.000 1.150 230 S CA -1.259 56.895 58.200 -0.077 0.000 0.978 230 S CB 1.430 64.591 63.200 -0.066 0.000 1.041 230 S HN 0.473 nan 8.310 nan 0.000 0.485 231 K N 1.607 122.176 120.400 0.280 0.000 2.498 231 K HA 0.414 4.740 4.320 0.009 0.000 0.254 231 K C -1.200 175.507 176.600 0.177 0.000 0.933 231 K CA -1.040 55.403 56.287 0.259 0.000 0.806 231 K CB 1.461 34.203 32.500 0.404 0.000 1.301 231 K HN 0.386 nan 8.250 nan 0.000 0.432 232 N N 0.940 119.728 118.700 0.147 0.000 2.479 232 N HA 0.079 4.824 4.740 0.009 0.000 0.257 232 N C 0.031 175.647 175.510 0.177 0.000 1.232 232 N CA -0.060 53.069 53.050 0.132 0.000 0.920 232 N CB 0.691 39.236 38.487 0.097 0.000 1.105 232 N HN 0.225 nan 8.380 nan 0.000 0.444 233 V N 0.000 120.034 119.914 0.199 0.000 2.409 233 V HA 0.000 4.126 4.120 0.009 0.000 0.244 233 V CA 0.000 62.435 62.300 0.225 0.000 1.235 233 V CB 0.000 31.985 31.823 0.270 0.000 1.184 233 V HN 0.000 nan 8.190 nan 0.000 0.556