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 2po6_1_C DATA FIRST_RESID 1 DATA SEQUENCE NQVEQSPQSL IILEGKNCTL QcNYTVSPFS NLRWYKQDTG RGPVSLTIMT DATA SEQUENCE FSENTKSNGR XYTATLDADT KQSSLHITAS QLSDSASYIc VVSDRGSTLG DATA SEQUENCE XXRLYFGRGT QLTVWPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.549 175.510 0.064 0.000 1.280 1 N CA 0.000 53.096 53.050 0.076 0.000 0.885 1 N CB 0.000 38.532 38.487 0.075 0.000 1.341 2 Q N -0.164 119.684 119.800 0.082 0.000 2.352 2 Q HA 0.301 4.641 4.340 0.000 0.000 0.212 2 Q C -0.233 175.788 176.000 0.035 0.000 0.888 2 Q CA 0.380 56.203 55.803 0.033 0.000 0.934 2 Q CB 1.441 30.159 28.738 -0.033 0.000 1.093 2 Q HN 0.255 nan 8.270 nan 0.000 0.523 3 V N 2.074 122.023 119.914 0.057 0.000 2.350 3 V HA 0.267 4.387 4.120 0.000 0.000 0.285 3 V C -0.483 175.631 176.094 0.033 0.000 1.014 3 V CA -0.472 61.854 62.300 0.043 0.000 0.831 3 V CB 1.598 33.430 31.823 0.016 0.000 1.000 3 V HN 0.096 nan 8.190 nan 0.000 0.433 4 E N 3.700 123.914 120.200 0.023 0.000 2.183 4 E HA 0.572 4.922 4.350 0.000 0.000 0.271 4 E C -0.979 175.638 176.600 0.029 0.000 0.919 4 E CA -0.662 55.753 56.400 0.024 0.000 0.781 4 E CB 2.507 32.215 29.700 0.014 0.000 1.140 4 E HN 0.637 nan 8.360 nan 0.000 0.402 5 Q N 1.061 120.891 119.800 0.049 0.000 2.342 5 Q HA 0.549 4.889 4.340 0.000 0.000 0.267 5 Q C -1.065 174.981 176.000 0.078 0.000 1.038 5 Q CA -0.639 55.214 55.803 0.083 0.000 0.832 5 Q CB 2.534 31.342 28.738 0.116 0.000 1.323 5 Q HN 0.282 nan 8.270 nan 0.000 0.448 6 S N 1.481 117.234 115.700 0.088 0.000 2.549 6 S HA 0.670 5.140 4.470 0.000 0.000 0.280 6 S C -2.572 172.069 174.600 0.068 0.000 1.109 6 S CA -1.446 56.792 58.200 0.064 0.000 0.905 6 S CB 1.434 64.658 63.200 0.040 0.000 1.081 6 S HN 0.384 nan 8.310 nan 0.000 0.477 7 P HA 0.312 nan 4.420 nan 0.000 0.282 7 P C 0.015 177.343 177.300 0.047 0.000 1.287 7 P CA -0.289 62.831 63.100 0.033 0.000 0.792 7 P CB 0.556 32.263 31.700 0.011 0.000 1.163 8 Q N -0.349 119.473 119.800 0.037 0.000 2.049 8 Q HA 0.037 4.377 4.340 0.000 0.000 0.198 8 Q C 0.873 176.899 176.000 0.044 0.000 0.971 8 Q CA 1.441 57.270 55.803 0.044 0.000 0.833 8 Q CB -0.706 28.052 28.738 0.035 0.000 0.896 8 Q HN 0.691 nan 8.270 nan 0.000 0.434 9 S N -0.593 115.121 115.700 0.023 0.000 2.533 9 S HA 0.689 5.160 4.470 0.000 0.000 0.271 9 S C -0.816 173.770 174.600 -0.023 0.000 1.143 9 S CA -1.069 57.136 58.200 0.009 0.000 0.891 9 S CB 1.378 64.582 63.200 0.007 0.000 1.105 9 S HN 0.280 nan 8.310 nan 0.000 0.468 10 L N -0.108 121.086 121.223 -0.049 0.000 2.415 10 L HA 0.861 5.202 4.340 0.000 0.000 0.256 10 L C -1.841 174.935 176.870 -0.157 0.000 1.010 10 L CA -1.402 53.386 54.840 -0.088 0.000 0.826 10 L CB 1.719 43.736 42.059 -0.070 0.000 1.405 10 L HN 0.747 nan 8.230 nan 0.000 0.410 11 I N 3.253 123.695 120.570 -0.213 0.000 2.439 11 I HA 0.499 4.669 4.170 0.000 0.000 0.285 11 I C -0.419 175.547 176.117 -0.251 0.000 1.021 11 I CA -0.432 60.650 61.300 -0.363 0.000 1.091 11 I CB 1.906 39.537 38.000 -0.615 0.000 1.242 11 I HN 0.611 nan 8.210 nan 0.000 0.439 12 I N 3.816 124.262 120.570 -0.206 0.000 2.740 12 I HA 0.590 4.760 4.170 0.000 0.000 0.303 12 I C -0.960 175.130 176.117 -0.045 0.000 1.044 12 I CA -0.961 60.278 61.300 -0.103 0.000 1.064 12 I CB 1.794 39.747 38.000 -0.080 0.000 1.249 12 I HN 0.344 nan 8.210 nan 0.000 0.433 13 L N 3.352 124.582 121.223 0.012 0.000 2.397 13 L HA 0.250 4.590 4.340 0.000 0.000 0.271 13 L C 0.659 177.549 176.870 0.034 0.000 1.148 13 L CA -0.330 54.548 54.840 0.063 0.000 0.825 13 L CB 0.810 42.907 42.059 0.063 0.000 1.117 13 L HN 0.787 nan 8.230 nan 0.000 0.456 14 E N 1.916 122.145 120.200 0.048 0.000 2.467 14 E HA 0.081 4.431 4.350 0.000 0.000 0.264 14 E C 0.839 177.439 176.600 0.000 0.000 1.020 14 E CA 0.230 56.643 56.400 0.021 0.000 0.945 14 E CB 0.262 29.973 29.700 0.019 0.000 0.942 14 E HN 0.805 nan 8.360 nan 0.000 0.449 15 G N 2.281 111.073 108.800 -0.013 0.000 2.176 15 G HA2 -0.318 3.642 3.960 0.000 0.000 0.252 15 G HA3 -0.318 3.642 3.960 0.000 0.000 0.252 15 G C -0.260 174.626 174.900 -0.023 0.000 1.024 15 G CA 0.656 45.743 45.100 -0.021 0.000 0.755 15 G HN 0.531 nan 8.290 nan 0.000 0.507 16 K N -0.369 120.013 120.400 -0.029 0.000 2.328 16 K HA 0.473 4.793 4.320 0.000 0.000 0.246 16 K C -0.091 176.470 176.600 -0.065 0.000 0.955 16 K CA -1.115 55.151 56.287 -0.034 0.000 0.817 16 K CB 0.910 33.396 32.500 -0.024 0.000 1.208 16 K HN 0.095 nan 8.250 nan 0.000 0.432 17 N N 0.498 119.158 118.700 -0.066 0.000 2.424 17 N HA 0.354 5.095 4.740 0.000 0.000 0.257 17 N C -0.476 174.939 175.510 -0.158 0.000 1.250 17 N CA -0.447 52.523 53.050 -0.134 0.000 0.946 17 N CB 0.625 39.089 38.487 -0.037 0.000 1.175 17 N HN 0.714 nan 8.380 nan 0.000 0.477 18 C N -2.275 116.843 119.300 -0.303 0.000 3.303 18 C HA 0.731 5.191 4.460 0.000 0.000 0.340 18 C C -1.073 173.751 174.990 -0.276 0.000 1.274 18 C CA -0.791 58.097 59.018 -0.216 0.000 1.234 18 C CB 1.058 28.692 27.740 -0.176 0.000 1.532 18 C HN 0.636 nan 8.230 nan 0.000 0.483 19 T N 2.957 117.445 114.554 -0.111 0.000 2.881 19 T HA 0.660 5.010 4.350 0.000 0.000 0.290 19 T C -0.634 173.998 174.700 -0.112 0.000 1.000 19 T CA -0.370 61.699 62.100 -0.053 0.000 0.978 19 T CB 1.195 70.125 68.868 0.103 0.000 0.997 19 T HN 0.737 nan 8.240 nan 0.000 0.443 20 L N 2.545 123.648 121.223 -0.199 0.000 2.334 20 L HA 0.593 4.933 4.340 0.000 0.000 0.273 20 L C 0.094 176.962 176.870 -0.003 0.000 1.013 20 L CA -1.119 53.630 54.840 -0.151 0.000 0.816 20 L CB 1.413 43.284 42.059 -0.314 0.000 1.278 20 L HN 0.350 nan 8.230 nan 0.000 0.431 21 Q N 1.267 121.146 119.800 0.132 0.000 2.306 21 Q HA 0.479 4.819 4.340 0.000 0.000 0.265 21 Q C -1.240 174.941 176.000 0.302 0.000 1.022 21 Q CA -0.368 55.551 55.803 0.193 0.000 0.853 21 Q CB 2.954 31.748 28.738 0.094 0.000 1.327 21 Q HN 0.702 nan 8.270 nan 0.000 0.449 22 c N 3.227 121.985 118.600 0.265 0.000 2.551 22 c HA 0.552 5.122 4.570 0.000 0.000 0.332 22 c C -1.354 172.773 174.090 0.061 0.000 1.139 22 c CA -0.463 55.944 56.329 0.130 0.000 1.328 22 c CB 0.632 43.123 42.510 -0.032 0.000 1.903 22 c HN 0.806 nan 8.230 nan 0.000 0.459 23 N N 3.686 122.394 118.700 0.013 0.000 2.238 23 N HA 0.596 5.337 4.740 0.000 0.000 0.302 23 N C -1.552 173.941 175.510 -0.029 0.000 1.072 23 N CA -0.237 52.768 53.050 -0.074 0.000 0.792 23 N CB 2.257 40.681 38.487 -0.106 0.000 1.425 23 N HN 0.810 nan 8.380 nan 0.000 0.478 24 Y N -2.102 118.119 120.300 -0.132 0.000 2.634 24 Y HA 0.654 5.204 4.550 0.000 0.000 0.340 24 Y C 0.586 176.413 175.900 -0.123 0.000 1.058 24 Y CA -0.928 57.095 58.100 -0.129 0.000 1.081 24 Y CB 1.152 39.528 38.460 -0.141 0.000 1.295 24 Y HN 0.445 nan 8.280 nan 0.000 0.487 25 T N -2.269 112.331 114.554 0.076 0.000 3.209 25 T HA 0.259 4.609 4.350 0.000 0.000 0.295 25 T C -0.492 174.241 174.700 0.054 0.000 0.977 25 T CA -0.182 61.925 62.100 0.012 0.000 0.922 25 T CB -0.564 68.285 68.868 -0.031 0.000 1.152 25 T HN 0.438 nan 8.240 nan 0.000 0.527 26 V N 2.676 122.651 119.914 0.102 0.000 2.485 26 V HA 0.473 4.593 4.120 0.000 0.000 0.287 26 V C 0.376 176.497 176.094 0.045 0.000 1.022 26 V CA 0.127 62.365 62.300 -0.103 0.000 1.067 26 V CB 0.922 32.547 31.823 -0.331 0.000 0.967 26 V HN 0.577 nan 8.190 nan 0.000 0.479 27 S N 6.651 122.344 115.700 -0.012 0.000 2.647 27 S HA 0.681 5.151 4.470 0.000 0.000 0.300 27 S C -2.330 172.281 174.600 0.019 0.000 1.129 27 S CA -1.139 57.090 58.200 0.049 0.000 1.029 27 S CB 1.581 64.812 63.200 0.051 0.000 1.007 27 S HN 0.754 nan 8.310 nan 0.000 0.484 28 P HA 0.334 nan 4.420 nan 0.000 0.285 28 P C -0.999 176.350 177.300 0.082 0.000 1.259 28 P CA -0.492 62.645 63.100 0.060 0.000 0.794 28 P CB 0.389 32.095 31.700 0.011 0.000 0.940 29 F N 2.013 121.984 119.950 0.035 0.000 2.427 29 F HA 0.315 4.843 4.527 0.000 0.000 0.352 29 F C 1.242 177.068 175.800 0.043 0.000 1.100 29 F CA 0.355 58.355 58.000 -0.000 0.000 1.191 29 F CB 1.496 40.539 39.000 0.073 0.000 1.128 29 F HN 0.354 nan 8.300 nan 0.000 0.533 30 S N 3.252 118.420 115.700 -0.886 0.000 2.979 30 S HA 0.235 4.705 4.470 0.000 0.000 0.243 30 S C -0.626 173.372 174.600 -1.002 0.000 1.036 30 S CA 0.343 58.127 58.200 -0.693 0.000 0.846 30 S CB -0.254 62.737 63.200 -0.348 0.000 0.806 30 S HN 0.842 nan 8.310 nan 0.000 0.568 31 N N 0.758 118.832 118.700 -1.043 0.000 2.308 31 N HA 0.472 5.213 4.740 0.000 0.000 0.283 31 N C -1.563 173.680 175.510 -0.445 0.000 1.105 31 N CA -0.856 51.809 53.050 -0.642 0.000 0.840 31 N CB 1.224 39.543 38.487 -0.280 0.000 1.633 31 N HN 0.189 nan 8.380 nan 0.000 0.476 32 L N 1.239 122.380 121.223 -0.136 0.000 2.317 32 L HA 0.633 4.974 4.340 0.000 0.000 0.281 32 L C -0.730 176.059 176.870 -0.134 0.000 1.024 32 L CA -0.414 54.367 54.840 -0.097 0.000 0.810 32 L CB 0.905 42.993 42.059 0.047 0.000 1.240 32 L HN 0.824 nan 8.230 nan 0.000 0.427 33 R N 3.641 123.976 120.500 -0.275 0.000 2.744 33 R HA 0.451 4.791 4.340 0.000 0.000 0.279 33 R C -1.750 174.369 176.300 -0.301 0.000 0.977 33 R CA -0.586 55.413 56.100 -0.168 0.000 0.906 33 R CB 1.654 31.879 30.300 -0.125 0.000 1.197 33 R HN 0.518 nan 8.270 nan 0.000 0.463 34 W N 1.828 123.181 121.300 0.087 0.000 2.429 34 W HA 0.387 5.048 4.660 0.000 0.000 0.314 34 W C -0.797 175.954 176.519 0.387 0.000 1.062 34 W CA -0.386 57.042 57.345 0.138 0.000 1.211 34 W CB 1.182 30.703 29.460 0.102 0.000 1.305 34 W HN 0.341 nan 8.180 nan 0.000 0.476 35 Y N 2.728 123.198 120.300 0.283 0.000 2.364 35 Y HA 0.315 4.865 4.550 0.000 0.000 0.340 35 Y C 0.050 176.018 175.900 0.112 0.000 0.975 35 Y CA -2.470 55.726 58.100 0.159 0.000 1.089 35 Y CB 1.748 40.283 38.460 0.124 0.000 1.192 35 Y HN 0.237 nan 8.280 nan 0.000 0.454 36 K N 3.446 123.891 120.400 0.075 0.000 2.281 36 K HA 0.253 4.573 4.320 0.000 0.000 0.272 36 K C -0.761 175.732 176.600 -0.178 0.000 1.048 36 K CA -0.458 55.684 56.287 -0.240 0.000 0.898 36 K CB 0.634 32.939 32.500 -0.325 0.000 1.128 36 K HN 0.805 nan 8.250 nan 0.000 0.460 37 Q N 4.819 124.509 119.800 -0.182 0.000 2.509 37 Q HA 0.110 4.451 4.340 0.000 0.000 0.236 37 Q C -0.926 175.006 176.000 -0.115 0.000 1.073 37 Q CA -0.656 55.092 55.803 -0.092 0.000 0.867 37 Q CB 0.758 29.490 28.738 -0.010 0.000 1.181 37 Q HN 0.561 nan 8.270 nan 0.000 0.526 38 D N 2.535 122.874 120.400 -0.101 0.000 2.443 38 D HA 0.008 4.648 4.640 0.000 0.000 0.239 38 D C -0.200 176.082 176.300 -0.031 0.000 1.136 38 D CA 0.513 54.475 54.000 -0.063 0.000 0.879 38 D CB 1.059 41.835 40.800 -0.040 0.000 1.195 38 D HN 0.506 nan 8.370 nan 0.000 0.443 39 T N 0.752 115.298 114.554 -0.012 0.000 2.933 39 T HA 0.279 4.629 4.350 0.000 0.000 0.306 39 T C 1.377 176.079 174.700 0.003 0.000 1.045 39 T CA 0.381 62.482 62.100 0.003 0.000 1.143 39 T CB 0.626 69.505 68.868 0.019 0.000 1.003 39 T HN 0.613 nan 8.240 nan 0.000 0.540 40 G N 2.590 111.392 108.800 0.004 0.000 2.203 40 G HA2 -0.267 3.693 3.960 0.000 0.000 0.263 40 G HA3 -0.267 3.693 3.960 0.000 0.000 0.263 40 G C 0.198 175.096 174.900 -0.003 0.000 1.012 40 G CA 0.348 45.450 45.100 0.003 0.000 0.749 40 G HN 0.787 nan 8.290 nan 0.000 0.512 41 R N -1.182 119.313 120.500 -0.008 0.000 2.885 41 R HA 0.648 4.988 4.340 0.000 0.000 0.260 41 R C 0.513 176.803 176.300 -0.016 0.000 1.107 41 R CA -0.512 55.580 56.100 -0.012 0.000 0.978 41 R CB 0.818 31.109 30.300 -0.015 0.000 1.227 41 R HN 0.314 nan 8.270 nan 0.000 0.473 42 G N 1.282 110.070 108.800 -0.020 0.000 2.476 42 G HA2 0.414 4.374 3.960 0.000 0.000 0.269 42 G HA3 0.414 4.374 3.960 0.000 0.000 0.269 42 G C -2.377 172.504 174.900 -0.032 0.000 1.195 42 G CA -0.998 44.088 45.100 -0.023 0.000 0.843 42 G HN 0.209 nan 8.290 nan 0.000 0.545 43 P HA 0.215 nan 4.420 nan 0.000 0.266 43 P C -0.460 176.750 177.300 -0.150 0.000 1.195 43 P CA -0.251 62.826 63.100 -0.039 0.000 0.768 43 P CB 1.096 32.839 31.700 0.072 0.000 0.838 44 V N 2.390 122.206 119.914 -0.164 0.000 2.459 44 V HA 0.302 4.422 4.120 0.000 0.000 0.295 44 V C 0.465 176.394 176.094 -0.275 0.000 1.029 44 V CA -0.521 61.665 62.300 -0.190 0.000 0.874 44 V CB 1.727 33.497 31.823 -0.089 0.000 0.985 44 V HN 0.531 nan 8.190 nan 0.000 0.438 45 S N 3.358 118.838 115.700 -0.367 0.000 2.548 45 S HA 0.500 4.971 4.470 0.000 0.000 0.277 45 S C 0.682 175.281 174.600 -0.001 0.000 1.315 45 S CA -0.344 57.687 58.200 -0.281 0.000 1.050 45 S CB 0.518 63.567 63.200 -0.252 0.000 0.918 45 S HN 0.589 nan 8.310 nan 0.000 0.497 46 L N 2.992 124.299 121.223 0.141 0.000 2.526 46 L HA 0.303 4.643 4.340 0.000 0.000 0.210 46 L C 0.668 177.650 176.870 0.186 0.000 1.048 46 L CA -0.018 54.913 54.840 0.152 0.000 0.852 46 L CB 0.007 42.134 42.059 0.115 0.000 1.128 46 L HN 0.725 nan 8.230 nan 0.000 0.482 47 T N -0.861 113.840 114.554 0.244 0.000 2.933 47 T HA 0.716 5.066 4.350 0.000 0.000 0.305 47 T C -0.849 173.973 174.700 0.204 0.000 1.092 47 T CA -0.453 61.782 62.100 0.225 0.000 1.008 47 T CB 2.345 71.379 68.868 0.276 0.000 1.102 47 T HN 0.023 nan 8.240 nan 0.000 0.469 48 I N 2.269 122.926 120.570 0.144 0.000 2.478 48 I HA 0.531 4.701 4.170 0.000 0.000 0.287 48 I C -0.586 175.581 176.117 0.084 0.000 1.042 48 I CA -0.962 60.396 61.300 0.097 0.000 1.067 48 I CB 1.899 39.939 38.000 0.068 0.000 1.233 48 I HN 0.505 nan 8.210 nan 0.000 0.431 49 M N 4.538 124.186 119.600 0.081 0.000 2.591 49 M HA 0.577 5.057 4.480 0.000 0.000 0.306 49 M C -0.245 176.099 176.300 0.074 0.000 1.190 49 M CA -0.605 54.749 55.300 0.091 0.000 0.889 49 M CB 2.777 35.455 32.600 0.129 0.000 1.728 49 M HN 0.645 nan 8.290 nan 0.000 0.458 50 T N -2.029 112.576 114.554 0.086 0.000 2.952 50 T HA 0.447 4.798 4.350 0.000 0.000 0.286 50 T C 0.684 175.532 174.700 0.246 0.000 1.024 50 T CA -0.738 61.417 62.100 0.093 0.000 1.029 50 T CB 1.096 70.001 68.868 0.062 0.000 1.094 50 T HN 0.601 nan 8.240 nan 0.000 0.515 51 F N 1.125 121.199 119.950 0.207 0.000 2.101 51 F HA -0.290 4.238 4.527 0.000 0.000 0.298 51 F C 2.833 178.725 175.800 0.154 0.000 1.076 51 F CA 2.556 60.733 58.000 0.294 0.000 1.248 51 F CB -0.427 38.708 39.000 0.225 0.000 0.999 51 F HN 0.728 nan 8.300 nan 0.000 0.488 52 S N -0.340 115.564 115.700 0.340 0.000 2.351 52 S HA -0.196 4.274 4.470 0.000 0.000 0.220 52 S C 0.713 175.391 174.600 0.130 0.000 1.035 52 S CA 1.226 59.552 58.200 0.211 0.000 1.031 52 S CB -0.728 62.558 63.200 0.143 0.000 0.928 52 S HN 0.573 nan 8.310 nan 0.000 0.433 53 E N 0.667 120.933 120.200 0.110 0.000 2.283 53 E HA 0.334 4.684 4.350 0.000 0.000 0.271 53 E C -0.251 176.392 176.600 0.071 0.000 1.031 53 E CA -0.474 55.974 56.400 0.080 0.000 0.868 53 E CB 0.614 30.358 29.700 0.073 0.000 1.094 53 E HN 0.592 nan 8.360 nan 0.000 0.401 54 N N 0.457 119.189 118.700 0.053 0.000 2.227 54 N HA 0.042 4.783 4.740 0.000 0.000 0.196 54 N C -0.486 175.054 175.510 0.049 0.000 1.142 54 N CA -0.207 52.867 53.050 0.040 0.000 0.887 54 N CB 1.411 39.909 38.487 0.018 0.000 1.022 54 N HN 0.439 nan 8.380 nan 0.000 0.500 55 T N -0.181 114.408 114.554 0.058 0.000 3.295 55 T HA 0.291 4.641 4.350 0.000 0.000 0.331 55 T C -2.178 172.564 174.700 0.070 0.000 1.142 55 T CA -0.771 61.366 62.100 0.061 0.000 1.078 55 T CB 0.652 69.542 68.868 0.038 0.000 1.150 55 T HN -0.089 nan 8.240 nan 0.000 0.465 56 K N 3.144 123.598 120.400 0.089 0.000 2.450 56 K HA 0.430 4.750 4.320 0.000 0.000 0.257 56 K C -0.713 175.943 176.600 0.093 0.000 0.953 56 K CA -0.631 55.711 56.287 0.092 0.000 0.844 56 K CB 1.922 34.489 32.500 0.112 0.000 1.103 56 K HN 0.555 nan 8.250 nan 0.000 0.429 57 S N 3.340 119.085 115.700 0.076 0.000 2.415 57 S HA 0.143 4.613 4.470 0.000 0.000 0.313 57 S C -0.178 174.469 174.600 0.078 0.000 1.067 57 S CA -0.634 57.608 58.200 0.070 0.000 1.099 57 S CB -0.181 63.047 63.200 0.047 0.000 0.991 57 S HN 0.520 nan 8.310 nan 0.000 0.491 58 N N 4.451 123.217 118.700 0.109 0.000 2.817 58 N HA 0.325 5.065 4.740 0.000 0.000 0.234 58 N C 0.997 176.560 175.510 0.089 0.000 1.066 58 N CA 0.590 53.712 53.050 0.120 0.000 0.926 58 N CB 0.343 38.937 38.487 0.177 0.000 1.176 58 N HN 0.896 nan 8.380 nan 0.000 0.506 59 G N 3.444 112.261 108.800 0.029 0.000 2.602 59 G HA2 -0.351 3.609 3.960 0.000 0.000 0.310 59 G HA3 -0.351 3.609 3.960 0.000 0.000 0.310 59 G C 0.081 174.926 174.900 -0.092 0.000 1.183 59 G CA 0.059 45.138 45.100 -0.034 0.000 0.979 59 G HN 0.636 nan 8.290 nan 0.000 0.545 63 T N 2.067 116.697 114.554 0.126 0.000 2.937 63 T HA 0.824 5.174 4.350 0.000 0.000 0.297 63 T C -0.518 174.210 174.700 0.047 0.000 0.991 63 T CA -0.615 61.538 62.100 0.090 0.000 0.990 63 T CB 1.420 70.337 68.868 0.081 0.000 0.991 63 T HN 0.817 nan 8.240 nan 0.000 0.440 64 A N 2.729 125.589 122.820 0.068 0.000 2.295 64 A HA 0.882 5.202 4.320 0.000 0.000 0.318 64 A C 0.168 177.819 177.584 0.112 0.000 1.134 64 A CA -0.513 51.581 52.037 0.094 0.000 0.827 64 A CB 0.878 20.022 19.000 0.239 0.000 1.136 64 A HN 0.684 nan 8.150 nan 0.000 0.493 65 T N 0.656 115.291 114.554 0.135 0.000 2.907 65 T HA 0.611 4.961 4.350 0.000 0.000 0.292 65 T C -1.471 173.304 174.700 0.125 0.000 1.043 65 T CA -0.227 61.931 62.100 0.097 0.000 1.003 65 T CB 1.275 70.173 68.868 0.050 0.000 1.084 65 T HN 0.682 nan 8.240 nan 0.000 0.483 66 L N 2.437 123.704 121.223 0.073 0.000 2.455 66 L HA 0.721 5.061 4.340 0.000 0.000 0.264 66 L C -1.827 175.028 176.870 -0.026 0.000 0.968 66 L CA -0.460 54.410 54.840 0.049 0.000 0.827 66 L CB 2.252 44.356 42.059 0.076 0.000 1.317 66 L HN 0.539 nan 8.230 nan 0.000 0.407 67 D N 3.167 123.521 120.400 -0.078 0.000 2.375 67 D HA 0.523 5.164 4.640 0.000 0.000 0.259 67 D C 0.624 176.773 176.300 -0.251 0.000 1.235 67 D CA 0.293 54.207 54.000 -0.143 0.000 0.924 67 D CB 1.762 42.493 40.800 -0.114 0.000 1.143 67 D HN 0.684 nan 8.370 nan 0.000 0.529 68 A N 3.042 125.636 122.820 -0.378 0.000 2.070 68 A HA -0.151 4.169 4.320 0.000 0.000 0.220 68 A C 1.708 179.032 177.584 -0.434 0.000 1.159 68 A CA 1.116 52.792 52.037 -0.601 0.000 0.656 68 A CB -0.083 18.123 19.000 -1.324 0.000 0.800 68 A HN 0.515 nan 8.150 nan 0.000 0.453 69 D N -0.006 120.214 120.400 -0.300 0.000 2.087 69 D HA -0.130 4.511 4.640 0.000 0.000 0.192 69 D C 1.863 178.056 176.300 -0.178 0.000 0.993 69 D CA 2.263 56.161 54.000 -0.170 0.000 0.828 69 D CB -0.524 40.207 40.800 -0.115 0.000 0.968 69 D HN 0.611 nan 8.370 nan 0.000 0.448 70 T N -2.208 112.221 114.554 -0.209 0.000 3.186 70 T HA 0.222 4.572 4.350 0.000 0.000 0.257 70 T C 0.359 174.853 174.700 -0.344 0.000 1.029 70 T CA -0.435 61.535 62.100 -0.216 0.000 0.916 70 T CB -0.036 68.739 68.868 -0.155 0.000 1.041 70 T HN 0.043 nan 8.240 nan 0.000 0.562 71 K N 0.661 120.758 120.400 -0.505 0.000 3.278 71 K HA -0.219 4.101 4.320 0.000 0.000 0.270 71 K C -0.252 175.839 176.600 -0.847 0.000 0.955 71 K CA 0.396 56.039 56.287 -1.073 0.000 0.723 71 K CB -1.447 30.324 32.500 -1.215 0.000 1.382 71 K HN 0.707 nan 8.250 nan 0.000 0.461 72 Q N 0.569 120.136 119.800 -0.388 0.000 2.315 72 Q HA 0.502 4.842 4.340 0.000 0.000 0.273 72 Q C -1.652 174.343 176.000 -0.008 0.000 1.053 72 Q CA -0.640 55.067 55.803 -0.161 0.000 0.817 72 Q CB 2.388 31.046 28.738 -0.133 0.000 1.326 72 Q HN 0.181 nan 8.270 nan 0.000 0.423 73 S N 1.908 117.666 115.700 0.096 0.000 2.614 73 S HA 0.671 5.142 4.470 0.000 0.000 0.288 73 S C -1.417 173.372 174.600 0.316 0.000 1.137 73 S CA -0.384 57.938 58.200 0.202 0.000 0.992 73 S CB 1.759 65.101 63.200 0.238 0.000 1.026 73 S HN 0.501 nan 8.310 nan 0.000 0.486 74 S N 3.287 119.136 115.700 0.248 0.000 2.537 74 S HA 0.709 5.179 4.470 0.000 0.000 0.301 74 S C -0.982 173.653 174.600 0.058 0.000 1.092 74 S CA -0.602 57.704 58.200 0.176 0.000 1.048 74 S CB 1.342 64.581 63.200 0.065 0.000 1.053 74 S HN 0.745 nan 8.310 nan 0.000 0.501 75 L N 2.604 123.647 121.223 -0.300 0.000 2.334 75 L HA 0.612 4.952 4.340 0.000 0.000 0.276 75 L C -0.982 175.704 176.870 -0.307 0.000 1.014 75 L CA -0.275 54.198 54.840 -0.612 0.000 0.815 75 L CB 1.457 42.550 42.059 -1.611 0.000 1.268 75 L HN 0.795 nan 8.230 nan 0.000 0.428 76 H N 4.012 122.924 119.070 -0.264 0.000 2.823 76 H HA 0.570 5.126 4.556 0.000 0.000 0.332 76 H C -1.174 174.096 175.328 -0.096 0.000 0.980 76 H CA -0.451 55.499 56.048 -0.163 0.000 1.286 76 H CB 0.949 30.650 29.762 -0.101 0.000 1.541 76 H HN 0.582 nan 8.280 nan 0.000 0.521 77 I N 5.059 125.322 120.570 -0.512 0.000 2.365 77 I HA 0.262 4.432 4.170 0.000 0.000 0.291 77 I C -0.074 175.770 176.117 -0.456 0.000 1.004 77 I CA -0.342 60.764 61.300 -0.322 0.000 1.311 77 I CB 1.561 39.459 38.000 -0.171 0.000 1.401 77 I HN 0.568 nan 8.210 nan 0.000 0.491 78 T N 3.997 118.402 114.554 -0.249 0.000 2.888 78 T HA 0.528 4.878 4.350 0.000 0.000 0.284 78 T C 0.343 174.967 174.700 -0.127 0.000 1.017 78 T CA -0.486 61.526 62.100 -0.147 0.000 1.022 78 T CB 1.706 70.553 68.868 -0.035 0.000 1.013 78 T HN 0.816 nan 8.240 nan 0.000 0.465 79 A N 2.435 125.203 122.820 -0.086 0.000 2.261 79 A HA -0.061 4.259 4.320 0.000 0.000 0.282 79 A C 0.893 178.430 177.584 -0.078 0.000 1.403 79 A CA 0.434 52.430 52.037 -0.069 0.000 0.753 79 A CB -2.251 16.714 19.000 -0.057 0.000 1.125 79 A HN 1.427 nan 8.150 nan 0.000 0.358 80 S N 0.270 115.926 115.700 -0.074 0.000 2.576 80 S HA 0.493 4.963 4.470 0.000 0.000 0.272 80 S C 0.114 174.700 174.600 -0.023 0.000 1.352 80 S CA 0.336 58.505 58.200 -0.050 0.000 1.021 80 S CB 0.890 64.066 63.200 -0.039 0.000 0.887 80 S HN 1.470 nan 8.310 nan 0.000 0.542 81 Q N 0.783 120.583 119.800 0.000 0.000 2.605 81 Q HA 0.494 4.834 4.340 0.000 0.000 0.296 81 Q C 0.357 176.380 176.000 0.039 0.000 1.056 81 Q CA -1.110 54.700 55.803 0.011 0.000 0.778 81 Q CB 0.853 29.591 28.738 0.000 0.000 1.497 81 Q HN 0.526 nan 8.270 nan 0.000 0.443 82 L N 0.650 121.896 121.223 0.039 0.000 2.127 82 L HA -0.170 4.170 4.340 0.000 0.000 0.211 82 L C 2.164 179.073 176.870 0.065 0.000 1.089 82 L CA 1.834 56.708 54.840 0.058 0.000 0.757 82 L CB -0.423 41.663 42.059 0.044 0.000 0.899 82 L HN 0.780 nan 8.230 nan 0.000 0.434 83 S N -1.632 114.102 115.700 0.056 0.000 2.595 83 S HA -0.096 4.374 4.470 0.000 0.000 0.235 83 S C 1.208 175.865 174.600 0.095 0.000 0.974 83 S CA 0.584 58.822 58.200 0.063 0.000 0.942 83 S CB -0.325 62.906 63.200 0.052 0.000 0.766 83 S HN 0.409 nan 8.310 nan 0.000 0.536 84 D N 2.003 122.477 120.400 0.122 0.000 2.289 84 D HA 0.051 4.691 4.640 0.000 0.000 0.207 84 D C 0.067 176.474 176.300 0.178 0.000 0.966 84 D CA 0.376 54.498 54.000 0.203 0.000 0.868 84 D CB -0.147 40.785 40.800 0.220 0.000 0.943 84 D HN 0.319 nan 8.370 nan 0.000 0.514 85 S N 0.986 116.755 115.700 0.115 0.000 2.611 85 S HA 0.356 4.826 4.470 0.000 0.000 0.317 85 S C 0.255 174.883 174.600 0.046 0.000 1.208 85 S CA -0.232 58.023 58.200 0.092 0.000 1.217 85 S CB 0.272 63.522 63.200 0.085 0.000 1.085 85 S HN 0.315 nan 8.310 nan 0.000 0.529 86 A N 2.657 125.494 122.820 0.028 0.000 2.586 86 A HA 0.705 5.025 4.320 0.000 0.000 0.291 86 A C -0.290 177.226 177.584 -0.113 0.000 1.062 86 A CA -0.767 51.202 52.037 -0.114 0.000 0.666 86 A CB 0.838 19.656 19.000 -0.304 0.000 1.281 86 A HN 0.520 nan 8.150 nan 0.000 0.421 87 S N -0.216 115.419 115.700 -0.108 0.000 2.528 87 S HA 0.564 5.034 4.470 0.000 0.000 0.277 87 S C -1.219 173.316 174.600 -0.109 0.000 1.297 87 S CA 0.131 58.323 58.200 -0.012 0.000 1.052 87 S CB -0.262 62.951 63.200 0.021 0.000 0.917 87 S HN 0.446 nan 8.310 nan 0.000 0.492 88 Y N 5.255 125.630 120.300 0.125 0.000 2.356 88 Y HA 0.437 4.987 4.550 0.001 0.000 0.334 88 Y C 0.358 176.429 175.900 0.284 0.000 0.958 88 Y CA -1.042 57.181 58.100 0.205 0.000 1.196 88 Y CB 0.801 39.371 38.460 0.184 0.000 1.137 88 Y HN 0.472 nan 8.280 nan 0.000 0.485 89 I N 2.573 123.362 120.570 0.365 0.000 2.396 89 I HA 0.189 4.360 4.170 0.000 0.000 0.292 89 I C 0.078 176.216 176.117 0.035 0.000 0.999 89 I CA -0.652 60.781 61.300 0.222 0.000 1.310 89 I CB 1.151 39.297 38.000 0.245 0.000 1.404 89 I HN 0.585 nan 8.210 nan 0.000 0.496 90 c N 7.807 126.275 118.600 -0.220 0.000 2.298 90 c HA 0.701 5.271 4.570 0.000 0.000 0.323 90 c C 0.155 173.917 174.090 -0.548 0.000 1.284 90 c CA -0.311 55.625 56.329 -0.655 0.000 1.577 90 c CB -0.060 41.969 42.510 -0.802 0.000 2.249 90 c HN 0.664 nan 8.230 nan 0.000 0.497 91 V N 5.775 125.262 119.914 -0.711 0.000 2.680 91 V HA 0.903 5.023 4.120 0.000 0.000 0.309 91 V C -0.813 174.964 176.094 -0.528 0.000 1.052 91 V CA -0.347 61.502 62.300 -0.753 0.000 0.908 91 V CB 1.600 32.659 31.823 -1.275 0.000 1.001 91 V HN 0.616 nan 8.190 nan 0.000 0.431 92 V N 3.680 123.368 119.914 -0.377 0.000 2.604 92 V HA 0.671 4.792 4.120 0.000 0.000 0.305 92 V C 0.074 176.072 176.094 -0.160 0.000 1.043 92 V CA -0.146 61.999 62.300 -0.258 0.000 0.888 92 V CB 1.927 33.622 31.823 -0.213 0.000 0.995 92 V HN 1.132 nan 8.190 nan 0.000 0.429 93 S N 1.987 117.552 115.700 -0.225 0.000 2.454 93 S HA 0.362 4.833 4.470 0.000 0.000 0.306 93 S C 0.231 174.732 174.600 -0.164 0.000 1.100 93 S CA -0.694 57.422 58.200 -0.140 0.000 1.087 93 S CB 1.128 64.225 63.200 -0.171 0.000 1.019 93 S HN 0.917 nan 8.310 nan 0.000 0.480 94 D N 3.855 124.245 120.400 -0.016 0.000 2.370 94 D HA 0.201 4.841 4.640 0.000 0.000 0.230 94 D C 0.293 176.565 176.300 -0.046 0.000 1.143 94 D CA -0.126 53.856 54.000 -0.031 0.000 0.834 94 D CB -0.102 40.737 40.800 0.064 0.000 0.944 94 D HN 0.347 nan 8.370 nan 0.000 0.504 95 R N -1.893 118.557 120.500 -0.083 0.000 2.664 95 R HA 0.504 4.845 4.340 0.000 0.000 0.266 95 R C 0.206 176.446 176.300 -0.099 0.000 1.046 95 R CA -0.570 55.483 56.100 -0.077 0.000 0.885 95 R CB 1.656 31.932 30.300 -0.039 0.000 1.254 95 R HN -0.032 nan 8.270 nan 0.000 0.465 96 G N 0.569 109.316 108.800 -0.088 0.000 3.496 96 G HA2 0.240 4.200 3.960 0.000 0.000 0.273 96 G HA3 0.240 4.200 3.960 0.000 0.000 0.273 96 G C -0.420 174.449 174.900 -0.053 0.000 1.279 96 G CA 0.583 45.634 45.100 -0.082 0.000 1.041 96 G HN 0.525 nan 8.290 nan 0.000 0.539 97 S N -2.558 113.115 115.700 -0.045 0.000 2.643 97 S HA 0.360 4.830 4.470 0.000 0.000 0.270 97 S C 0.928 175.514 174.600 -0.023 0.000 1.166 97 S CA 0.306 58.489 58.200 -0.028 0.000 0.815 97 S CB 0.795 63.981 63.200 -0.022 0.000 1.139 97 S HN 0.308 nan 8.310 nan 0.000 0.472 98 T N -0.555 113.992 114.554 -0.013 0.000 3.139 98 T HA -0.009 4.341 4.350 0.000 0.000 0.267 98 T C 1.243 175.939 174.700 -0.006 0.000 1.164 98 T CA 1.028 63.124 62.100 -0.006 0.000 1.075 98 T CB -0.572 68.296 68.868 -0.001 0.000 0.904 98 T HN 0.537 nan 8.240 nan 0.000 0.540 99 L N 0.983 122.200 121.223 -0.010 0.000 2.558 99 L HA 0.482 4.822 4.340 0.000 0.000 0.225 99 L C 1.189 178.056 176.870 -0.006 0.000 1.128 99 L CA 0.006 54.841 54.840 -0.008 0.000 0.868 99 L CB -0.590 41.463 42.059 -0.010 0.000 1.006 99 L HN 0.378 nan 8.230 nan 0.000 0.454 104 L N 2.882 124.044 121.223 -0.102 0.000 2.296 104 L HA 0.523 4.863 4.340 0.000 0.000 0.286 104 L C -1.107 175.663 176.870 -0.166 0.000 1.023 104 L CA -0.780 53.987 54.840 -0.122 0.000 0.812 104 L CB 0.929 42.880 42.059 -0.181 0.000 1.223 104 L HN 0.466 nan 8.230 nan 0.000 0.421 105 Y N 2.650 122.836 120.300 -0.188 0.000 2.342 105 Y HA 0.443 4.994 4.550 0.001 0.000 0.338 105 Y C -0.208 175.575 175.900 -0.195 0.000 0.965 105 Y CA -0.652 57.409 58.100 -0.065 0.000 1.159 105 Y CB 0.841 39.274 38.460 -0.044 0.000 1.157 105 Y HN 0.279 nan 8.280 nan 0.000 0.486 106 F N 1.418 121.378 119.950 0.018 0.000 2.399 106 F HA 0.594 5.122 4.527 0.001 0.000 0.334 106 F C 1.099 176.888 175.800 -0.017 0.000 1.097 106 F CA -0.820 57.155 58.000 -0.043 0.000 1.076 106 F CB 1.087 40.059 39.000 -0.047 0.000 1.162 106 F HN 0.592 nan 8.300 nan 0.000 0.495 107 G N 1.375 110.229 108.800 0.090 0.000 2.599 107 G HA2 0.299 4.259 3.960 0.000 0.000 0.264 107 G HA3 0.299 4.259 3.960 0.000 0.000 0.264 107 G C 0.562 175.531 174.900 0.114 0.000 1.200 107 G CA -0.807 44.335 45.100 0.070 0.000 0.896 107 G HN 0.832 nan 8.290 nan 0.000 0.536 108 R N -0.369 120.186 120.500 0.090 0.000 2.334 108 R HA 0.426 4.766 4.340 0.000 0.000 0.220 108 R C 0.807 177.164 176.300 0.095 0.000 0.917 108 R CA 0.361 56.513 56.100 0.086 0.000 1.073 108 R CB -0.305 30.034 30.300 0.066 0.000 1.056 108 R HN 1.331 nan 8.270 nan 0.000 0.506 109 G N 0.543 109.413 108.800 0.116 0.000 2.721 109 G HA2 -0.191 3.770 3.960 0.000 0.000 0.686 109 G HA3 -0.191 3.770 3.960 0.000 0.000 0.686 109 G C -0.802 174.192 174.900 0.156 0.000 1.236 109 G CA -0.446 44.746 45.100 0.154 0.000 0.786 109 G HN 0.143 nan 8.290 nan 0.000 0.616 110 T N 1.782 116.465 114.554 0.216 0.000 2.794 110 T HA 0.536 4.886 4.350 0.000 0.000 0.280 110 T C 0.216 175.033 174.700 0.194 0.000 0.987 110 T CA -0.226 61.985 62.100 0.185 0.000 0.993 110 T CB 1.694 70.677 68.868 0.192 0.000 0.939 110 T HN 0.710 nan 8.240 nan 0.000 0.449 111 Q N 3.077 122.952 119.800 0.125 0.000 2.390 111 Q HA 0.498 4.838 4.340 0.000 0.000 0.249 111 Q C -1.166 174.885 176.000 0.086 0.000 0.996 111 Q CA -0.604 55.262 55.803 0.105 0.000 0.899 111 Q CB 0.372 29.148 28.738 0.064 0.000 1.216 111 Q HN 0.593 nan 8.270 nan 0.000 0.465 112 L N 3.234 124.541 121.223 0.141 0.000 2.307 112 L HA 0.698 5.039 4.340 0.000 0.000 0.282 112 L C -0.874 176.018 176.870 0.037 0.000 1.051 112 L CA 0.282 55.178 54.840 0.094 0.000 0.804 112 L CB 1.947 44.125 42.059 0.198 0.000 1.197 112 L HN 0.560 nan 8.230 nan 0.000 0.431 113 T N 4.236 118.750 114.554 -0.066 0.000 2.841 113 T HA 0.577 4.927 4.350 0.000 0.000 0.285 113 T C -0.983 173.611 174.700 -0.176 0.000 0.991 113 T CA -0.407 61.612 62.100 -0.135 0.000 0.966 113 T CB 1.570 70.255 68.868 -0.305 0.000 0.962 113 T HN 0.361 nan 8.240 nan 0.000 0.438 114 V N 3.655 123.541 119.914 -0.047 0.000 2.417 114 V HA 0.507 4.627 4.120 0.000 0.000 0.291 114 V C -0.933 175.278 176.094 0.195 0.000 1.024 114 V CA -0.922 61.387 62.300 0.015 0.000 0.861 114 V CB 1.289 33.144 31.823 0.053 0.000 0.985 114 V HN 0.755 nan 8.190 nan 0.000 0.436 115 W N 5.576 126.874 121.300 -0.003 0.000 2.606 115 W HA 0.512 5.173 4.660 0.000 0.000 0.332 115 W C -2.309 174.185 176.519 -0.042 0.000 1.052 115 W CA -3.011 54.324 57.345 -0.018 0.000 1.223 115 W CB 1.406 30.863 29.460 -0.005 0.000 1.383 115 W HN 0.284 nan 8.180 nan 0.000 0.524 116 P HA -0.085 nan 4.420 nan 0.000 0.267 116 P C -0.128 177.161 177.300 -0.019 0.000 1.205 116 P CA 0.435 63.527 63.100 -0.013 0.000 0.765 116 P CB 1.044 32.665 31.700 -0.131 0.000 0.828 117 D N 3.841 124.226 120.400 -0.025 0.000 2.352 117 D HA 0.184 4.824 4.640 0.000 0.000 0.245 117 D C -0.388 175.864 176.300 -0.081 0.000 1.224 117 D CA -0.256 53.726 54.000 -0.030 0.000 0.879 117 D CB 0.230 41.020 40.800 -0.016 0.000 1.057 117 D HN 0.282 nan 8.370 nan 0.000 0.491 118 I N 4.719 125.231 120.570 -0.096 0.000 2.371 118 I HA 0.034 4.204 4.170 0.000 0.000 0.282 118 I C 1.472 177.540 176.117 -0.082 0.000 1.031 118 I CA -0.633 60.585 61.300 -0.137 0.000 1.180 118 I CB 1.702 39.579 38.000 -0.205 0.000 1.336 118 I HN 0.236 nan 8.210 nan 0.000 0.467 119 Q N 3.003 122.764 119.800 -0.065 0.000 2.119 119 Q HA 0.038 4.378 4.340 0.000 0.000 0.201 119 Q C 0.193 176.183 176.000 -0.017 0.000 0.972 119 Q CA 1.228 57.013 55.803 -0.030 0.000 0.847 119 Q CB 0.099 28.825 28.738 -0.021 0.000 0.903 119 Q HN 0.555 nan 8.270 nan 0.000 0.433 120 N N 1.429 120.119 118.700 -0.017 0.000 2.851 120 N HA 0.273 5.013 4.740 0.000 0.000 0.248 120 N C -2.494 173.024 175.510 0.013 0.000 1.221 120 N CA -0.900 52.157 53.050 0.011 0.000 0.847 120 N CB 1.591 40.100 38.487 0.038 0.000 1.150 120 N HN 0.064 nan 8.380 nan 0.000 0.507 121 P HA 0.326 nan 4.420 nan 0.000 0.279 121 P C -0.525 176.790 177.300 0.025 0.000 1.252 121 P CA -0.204 62.892 63.100 -0.006 0.000 0.811 121 P CB 1.107 32.804 31.700 -0.006 0.000 1.035 122 D N -0.065 120.354 120.400 0.032 0.000 3.118 122 D HA 0.183 4.823 4.640 0.000 0.000 0.259 122 D C -2.667 173.665 176.300 0.052 0.000 1.292 122 D CA -1.490 52.537 54.000 0.045 0.000 0.784 122 D CB 0.104 40.934 40.800 0.050 0.000 1.413 122 D HN 0.090 nan 8.370 nan 0.000 0.583 123 P HA 0.447 nan 4.420 nan 0.000 0.268 123 P C -0.760 176.557 177.300 0.027 0.000 1.205 123 P CA -0.189 62.947 63.100 0.060 0.000 0.771 123 P CB 1.574 33.355 31.700 0.135 0.000 0.858 124 A N 2.167 124.949 122.820 -0.064 0.000 2.601 124 A HA 0.583 4.903 4.320 0.000 0.000 0.291 124 A C -1.555 175.754 177.584 -0.459 0.000 1.075 124 A CA -0.550 51.300 52.037 -0.311 0.000 0.671 124 A CB 1.289 20.089 19.000 -0.332 0.000 1.277 124 A HN 0.245 nan 8.150 nan 0.000 0.417 125 V N 1.516 120.975 119.914 -0.757 0.000 2.444 125 V HA 0.532 4.652 4.120 0.000 0.000 0.294 125 V C -1.468 174.358 176.094 -0.447 0.000 1.022 125 V CA -0.355 61.661 62.300 -0.473 0.000 0.850 125 V CB 0.897 32.493 31.823 -0.379 0.000 0.992 125 V HN 0.717 nan 8.190 nan 0.000 0.426 126 Y N 2.269 122.639 120.300 0.118 0.000 2.409 126 Y HA 0.601 5.151 4.550 0.000 0.000 0.339 126 Y C 0.282 176.273 175.900 0.152 0.000 1.033 126 Y CA -1.011 57.164 58.100 0.124 0.000 1.094 126 Y CB 1.660 40.193 38.460 0.123 0.000 1.210 126 Y HN 0.643 nan 8.280 nan 0.000 0.456 127 Q N 2.986 122.961 119.800 0.291 0.000 2.349 127 Q HA 0.428 4.768 4.340 0.000 0.000 0.254 127 Q C -1.755 174.364 176.000 0.197 0.000 0.980 127 Q CA -0.037 55.898 55.803 0.219 0.000 0.924 127 Q CB 0.328 29.163 28.738 0.162 0.000 1.209 127 Q HN 0.726 nan 8.270 nan 0.000 0.445 128 L N 4.890 126.227 121.223 0.189 0.000 2.305 128 L HA 0.427 4.768 4.340 0.000 0.000 0.281 128 L C 0.381 177.314 176.870 0.105 0.000 1.085 128 L CA -0.770 54.153 54.840 0.138 0.000 0.813 128 L CB 0.825 42.965 42.059 0.136 0.000 1.157 128 L HN 0.653 nan 8.230 nan 0.000 0.436 129 R N 1.871 122.416 120.500 0.075 0.000 2.485 129 R HA -0.067 4.273 4.340 0.000 0.000 0.304 129 R C -0.554 175.777 176.300 0.052 0.000 0.934 129 R CA -0.203 55.931 56.100 0.058 0.000 1.102 129 R CB -0.118 30.205 30.300 0.039 0.000 0.906 129 R HN 0.486 nan 8.270 nan 0.000 0.407 130 D N 1.002 121.435 120.400 0.054 0.000 2.423 130 D HA -0.012 4.629 4.640 0.000 0.000 0.238 130 D C 0.152 176.469 176.300 0.028 0.000 1.142 130 D CA 0.590 54.618 54.000 0.047 0.000 0.884 130 D CB 0.872 41.703 40.800 0.053 0.000 1.199 130 D HN 0.269 nan 8.370 nan 0.000 0.438 131 S N 1.041 116.750 115.700 0.016 0.000 2.600 131 S HA 0.067 4.537 4.470 0.000 0.000 0.265 131 S C 1.099 175.704 174.600 0.009 0.000 1.325 131 S CA -0.542 57.660 58.200 0.005 0.000 1.002 131 S CB 0.625 63.818 63.200 -0.011 0.000 0.921 131 S HN 0.290 nan 8.310 nan 0.000 0.554 132 K N 1.464 121.867 120.400 0.005 0.000 2.486 132 K HA 0.091 4.411 4.320 0.000 0.000 0.194 132 K C 1.509 178.112 176.600 0.006 0.000 1.033 132 K CA 0.508 56.799 56.287 0.007 0.000 1.004 132 K CB -0.141 32.362 32.500 0.006 0.000 0.798 132 K HN 0.391 nan 8.250 nan 0.000 0.495 133 S N 0.015 115.716 115.700 0.002 0.000 2.559 133 S HA -0.003 4.467 4.470 0.000 0.000 0.212 133 S C 0.825 175.428 174.600 0.005 0.000 0.994 133 S CA -0.162 58.039 58.200 0.001 0.000 0.903 133 S CB 0.118 63.314 63.200 -0.006 0.000 0.861 133 S HN 0.157 nan 8.310 nan 0.000 0.601 134 S N 2.899 118.598 115.700 -0.001 0.000 2.430 134 S HA 0.077 4.547 4.470 0.000 0.000 0.282 134 S C 0.046 174.659 174.600 0.021 0.000 1.186 134 S CA -0.600 57.602 58.200 0.003 0.000 1.060 134 S CB 0.080 63.265 63.200 -0.025 0.000 0.966 134 S HN 0.428 nan 8.310 nan 0.000 0.501 135 D N 3.641 124.062 120.400 0.034 0.000 2.346 135 D HA 0.020 4.660 4.640 0.000 0.000 0.248 135 D C -0.064 176.278 176.300 0.070 0.000 1.173 135 D CA 0.088 54.117 54.000 0.048 0.000 0.878 135 D CB -0.117 40.710 40.800 0.044 0.000 0.919 135 D HN 0.382 nan 8.370 nan 0.000 0.513 136 K N 0.318 120.763 120.400 0.075 0.000 2.312 136 K HA 0.193 4.513 4.320 0.000 0.000 0.287 136 K C -0.200 176.484 176.600 0.139 0.000 1.062 136 K CA -0.394 55.965 56.287 0.120 0.000 0.934 136 K CB 1.138 33.722 32.500 0.141 0.000 1.027 136 K HN -0.053 nan 8.250 nan 0.000 0.478 137 S N 2.915 118.725 115.700 0.183 0.000 2.448 137 S HA 0.155 4.625 4.470 0.000 0.000 0.279 137 S C -0.293 174.505 174.600 0.330 0.000 1.195 137 S CA -0.773 57.574 58.200 0.244 0.000 1.051 137 S CB 0.230 63.614 63.200 0.308 0.000 0.948 137 S HN 0.294 nan 8.310 nan 0.000 0.493 138 V N 6.274 126.353 119.914 0.275 0.000 2.370 138 V HA 0.359 4.479 4.120 0.000 0.000 0.279 138 V C 0.022 176.312 176.094 0.328 0.000 1.029 138 V CA -0.786 61.701 62.300 0.311 0.000 0.870 138 V CB 0.804 32.742 31.823 0.192 0.000 0.984 138 V HN 0.975 nan 8.190 nan 0.000 0.451 139 c N 6.025 124.865 118.600 0.400 0.000 2.355 139 c HA 0.674 5.244 4.570 0.000 0.000 0.332 139 c C -0.014 174.376 174.090 0.501 0.000 1.255 139 c CA -0.720 55.856 56.329 0.411 0.000 1.792 139 c CB 0.913 43.658 42.510 0.391 0.000 2.300 139 c HN 0.742 nan 8.230 nan 0.000 0.515 140 L N 4.135 125.635 121.223 0.463 0.000 2.353 140 L HA 0.526 4.867 4.340 0.000 0.000 0.270 140 L C -0.744 176.345 176.870 0.366 0.000 1.003 140 L CA -0.216 54.886 54.840 0.437 0.000 0.862 140 L CB 0.051 42.325 42.059 0.358 0.000 1.221 140 L HN 0.619 nan 8.230 nan 0.000 0.430 141 F N 4.315 124.298 119.950 0.056 0.000 2.467 141 F HA 0.618 5.145 4.527 0.000 0.000 0.362 141 F C 0.319 176.168 175.800 0.081 0.000 1.090 141 F CA 0.277 58.098 58.000 -0.299 0.000 1.202 141 F CB 0.758 39.114 39.000 -1.073 0.000 1.113 141 F HN 0.610 nan 8.300 nan 0.000 0.541 142 T N 3.771 118.250 114.554 -0.125 0.000 2.792 142 T HA 0.310 4.660 4.350 0.000 0.000 0.303 142 T C -1.060 173.567 174.700 -0.122 0.000 1.310 142 T CA -0.386 61.667 62.100 -0.079 0.000 1.007 142 T CB 1.020 69.945 68.868 0.095 0.000 1.335 142 T HN 0.547 nan 8.240 nan 0.000 0.504 143 D N 0.261 120.528 120.400 -0.223 0.000 2.981 143 D HA -0.129 4.512 4.640 0.000 0.000 0.223 143 D C -0.306 175.888 176.300 -0.177 0.000 1.151 143 D CA 1.410 55.320 54.000 -0.149 0.000 0.827 143 D CB -1.813 39.021 40.800 0.057 0.000 1.101 143 D HN 0.470 nan 8.370 nan 0.000 0.426 144 F N 0.038 119.776 119.950 -0.353 0.000 2.399 144 F HA 0.498 5.026 4.527 0.000 0.000 0.328 144 F C 0.919 176.578 175.800 -0.234 0.000 1.084 144 F CA -1.397 56.425 58.000 -0.297 0.000 1.053 144 F CB 0.758 39.502 39.000 -0.426 0.000 1.209 144 F HN -0.184 nan 8.300 nan 0.000 0.502 145 D N 0.811 121.190 120.400 -0.035 0.000 2.384 145 D HA 0.009 4.650 4.640 0.000 0.000 0.244 145 D C 0.458 176.719 176.300 -0.064 0.000 1.251 145 D CA -0.374 53.570 54.000 -0.094 0.000 0.961 145 D CB 1.382 42.166 40.800 -0.026 0.000 1.116 145 D HN 0.594 nan 8.370 nan 0.000 0.484 146 S N -0.756 114.879 115.700 -0.109 0.000 2.561 146 S HA -0.090 4.380 4.470 0.000 0.000 0.225 146 S C 1.380 175.949 174.600 -0.053 0.000 0.977 146 S CA 0.301 58.392 58.200 -0.181 0.000 0.926 146 S CB -0.179 62.953 63.200 -0.114 0.000 0.769 146 S HN 0.427 nan 8.310 nan 0.000 0.533 147 Q N 1.133 120.968 119.800 0.058 0.000 2.387 147 Q HA 0.071 4.411 4.340 0.000 0.000 0.211 147 Q C -0.434 175.622 176.000 0.093 0.000 0.952 147 Q CA 0.383 56.252 55.803 0.110 0.000 0.957 147 Q CB 0.034 28.831 28.738 0.099 0.000 1.002 147 Q HN 0.254 nan 8.270 nan 0.000 0.502 148 T N 0.472 115.071 114.554 0.074 0.000 2.812 148 T HA 0.343 4.693 4.350 0.000 0.000 0.282 148 T C -0.512 174.205 174.700 0.027 0.000 0.990 148 T CA -0.707 61.434 62.100 0.068 0.000 0.960 148 T CB 1.153 70.073 68.868 0.085 0.000 0.948 148 T HN 0.129 nan 8.240 nan 0.000 0.438 149 N N 1.033 119.753 118.700 0.034 0.000 2.399 149 N HA 0.540 5.280 4.740 0.000 0.000 0.295 149 N C -0.970 174.562 175.510 0.037 0.000 1.048 149 N CA -0.778 52.304 53.050 0.052 0.000 0.886 149 N CB 1.706 40.258 38.487 0.109 0.000 1.185 149 N HN 0.266 nan 8.380 nan 0.000 0.487 150 V N 1.752 121.709 119.914 0.072 0.000 2.333 150 V HA 0.175 4.296 4.120 0.000 0.000 0.274 150 V C 0.224 176.386 176.094 0.114 0.000 1.028 150 V CA -0.393 61.965 62.300 0.097 0.000 0.851 150 V CB 0.929 32.859 31.823 0.179 0.000 1.000 150 V HN 0.624 nan 8.190 nan 0.000 0.456 151 S N 3.618 119.370 115.700 0.088 0.000 2.545 151 S HA 0.344 4.815 4.470 0.000 0.000 0.275 151 S C -0.054 174.590 174.600 0.073 0.000 1.299 151 S CA -0.463 57.781 58.200 0.074 0.000 1.048 151 S CB 0.913 64.142 63.200 0.047 0.000 0.938 151 S HN 0.768 nan 8.310 nan 0.000 0.496 152 Q N 2.071 121.908 119.800 0.061 0.000 2.313 152 Q HA 0.334 4.675 4.340 0.000 0.000 0.266 152 Q C -0.638 175.364 176.000 0.005 0.000 0.989 152 Q CA 0.357 56.183 55.803 0.039 0.000 0.890 152 Q CB 1.212 29.976 28.738 0.043 0.000 1.200 152 Q HN 0.488 nan 8.270 nan 0.000 0.396 153 S N 2.655 118.337 115.700 -0.030 0.000 2.774 153 S HA 0.526 4.996 4.470 0.000 0.000 0.297 153 S C -1.465 173.069 174.600 -0.110 0.000 1.143 153 S CA -0.960 57.203 58.200 -0.061 0.000 1.090 153 S CB 0.040 63.199 63.200 -0.068 0.000 1.019 153 S HN 0.529 nan 8.310 nan 0.000 0.482 154 K N 2.700 123.043 120.400 -0.094 0.000 2.877 154 K HA 0.312 4.632 4.320 0.000 0.000 0.176 154 K C -0.592 175.928 176.600 -0.133 0.000 1.075 154 K CA -0.655 55.556 56.287 -0.127 0.000 0.939 154 K CB 0.102 32.585 32.500 -0.028 0.000 1.237 154 K HN 0.426 nan 8.250 nan 0.000 0.607 155 D N 1.948 122.243 120.400 -0.175 0.000 2.885 155 D HA -0.084 4.556 4.640 0.000 0.000 0.234 155 D C -0.100 176.090 176.300 -0.183 0.000 1.129 155 D CA 0.369 54.282 54.000 -0.143 0.000 0.991 155 D CB -0.091 40.637 40.800 -0.121 0.000 1.137 155 D HN 0.518 nan 8.370 nan 0.000 0.459 156 S N -0.462 115.140 115.700 -0.165 0.000 2.967 156 S HA -0.326 4.145 4.470 0.000 0.000 0.297 156 S C 0.592 175.028 174.600 -0.273 0.000 1.312 156 S CA 1.695 59.817 58.200 -0.131 0.000 1.163 156 S CB -1.203 61.967 63.200 -0.049 0.000 1.377 156 S HN 0.486 nan 8.310 nan 0.000 0.724 157 D N -0.360 119.769 120.400 -0.451 0.000 2.415 157 D HA 0.351 4.991 4.640 0.000 0.000 0.269 157 D C 0.060 175.871 176.300 -0.815 0.000 1.099 157 D CA 0.527 54.229 54.000 -0.497 0.000 0.865 157 D CB 0.806 41.446 40.800 -0.268 0.000 1.359 157 D HN 0.429 nan 8.370 nan 0.000 0.506 158 V N 1.643 121.056 119.914 -0.835 0.000 2.459 158 V HA 0.361 4.481 4.120 0.000 0.000 0.295 158 V C -1.007 174.461 176.094 -1.042 0.000 1.029 158 V CA -0.648 61.117 62.300 -0.891 0.000 0.874 158 V CB 1.357 32.901 31.823 -0.466 0.000 0.985 158 V HN -0.008 nan 8.190 nan 0.000 0.438 159 Y N 4.661 124.488 120.300 -0.787 0.000 2.376 159 Y HA 0.728 5.278 4.550 0.000 0.000 0.340 159 Y C -0.090 175.350 175.900 -0.767 0.000 0.965 159 Y CA -0.750 56.805 58.100 -0.909 0.000 1.078 159 Y CB 1.893 39.425 38.460 -1.547 0.000 1.193 159 Y HN 0.412 nan 8.280 nan 0.000 0.452 160 I N 3.063 123.481 120.570 -0.255 0.000 2.499 160 I HA 0.318 4.488 4.170 0.000 0.000 0.288 160 I C -0.584 175.572 176.117 0.065 0.000 1.048 160 I CA -0.715 60.543 61.300 -0.070 0.000 1.062 160 I CB 2.395 40.367 38.000 -0.046 0.000 1.238 160 I HN 0.628 nan 8.210 nan 0.000 0.426 161 T N 0.432 115.105 114.554 0.198 0.000 2.907 161 T HA 0.327 4.677 4.350 0.000 0.000 0.284 161 T C -0.159 174.678 174.700 0.229 0.000 1.004 161 T CA -0.852 61.383 62.100 0.224 0.000 1.063 161 T CB 1.842 70.885 68.868 0.292 0.000 0.992 161 T HN 0.360 nan 8.240 nan 0.000 0.483 162 D N 1.314 121.826 120.400 0.187 0.000 2.364 162 D HA 0.066 4.706 4.640 0.000 0.000 0.236 162 D C 0.494 176.910 176.300 0.193 0.000 1.221 162 D CA -0.147 53.961 54.000 0.181 0.000 0.891 162 D CB 0.657 41.550 40.800 0.156 0.000 1.190 162 D HN 0.728 nan 8.370 nan 0.000 0.449 163 K N -0.167 120.342 120.400 0.183 0.000 2.414 163 K HA 0.238 4.559 4.320 0.000 0.000 0.272 163 K C -0.553 176.093 176.600 0.077 0.000 0.993 163 K CA -0.534 55.851 56.287 0.164 0.000 0.964 163 K CB 0.709 33.300 32.500 0.151 0.000 0.925 163 K HN 0.213 nan 8.250 nan 0.000 0.487 164 C N 2.883 122.200 119.300 0.028 0.000 2.551 164 C HA 0.387 4.848 4.460 0.000 0.000 0.332 164 C C -1.009 173.942 174.990 -0.065 0.000 1.139 164 C CA -0.632 58.393 59.018 0.011 0.000 1.328 164 C CB 1.070 28.844 27.740 0.057 0.000 1.903 164 C HN 0.681 nan 8.230 nan 0.000 0.459 165 V N 6.895 126.772 119.914 -0.061 0.000 2.406 165 V HA 0.410 4.530 4.120 0.000 0.000 0.272 165 V C 0.056 176.112 176.094 -0.063 0.000 1.043 165 V CA -0.307 61.932 62.300 -0.102 0.000 0.915 165 V CB 1.143 32.916 31.823 -0.083 0.000 0.988 165 V HN 0.784 nan 8.190 nan 0.000 0.466 166 L N 4.139 125.313 121.223 -0.082 0.000 2.317 166 L HA 0.671 5.011 4.340 0.000 0.000 0.281 166 L C -0.587 176.259 176.870 -0.041 0.000 1.024 166 L CA -0.184 54.634 54.840 -0.037 0.000 0.810 166 L CB 1.653 43.705 42.059 -0.012 0.000 1.240 166 L HN 0.636 nan 8.230 nan 0.000 0.427 167 D N 6.209 126.602 120.400 -0.012 0.000 2.440 167 D HA 0.297 4.937 4.640 0.000 0.000 0.239 167 D C -0.850 175.466 176.300 0.027 0.000 1.084 167 D CA -0.321 53.674 54.000 -0.008 0.000 0.843 167 D CB 1.420 42.212 40.800 -0.013 0.000 1.097 167 D HN 0.580 nan 8.370 nan 0.000 0.531 168 M N 4.487 124.126 119.600 0.065 0.000 2.589 168 M HA 0.262 4.743 4.480 0.000 0.000 0.340 168 M C 1.544 177.881 176.300 0.063 0.000 1.308 168 M CA -0.402 54.946 55.300 0.080 0.000 1.332 168 M CB 0.908 33.591 32.600 0.138 0.000 1.219 168 M HN 0.122 nan 8.290 nan 0.000 0.467 169 R N 0.114 120.634 120.500 0.034 0.000 2.081 169 R HA -0.121 4.219 4.340 0.000 0.000 0.235 169 R C 2.207 178.522 176.300 0.024 0.000 1.131 169 R CA 1.885 57.999 56.100 0.023 0.000 0.960 169 R CB -0.534 29.774 30.300 0.013 0.000 0.856 169 R HN 0.665 nan 8.270 nan 0.000 0.436 170 S N 0.382 116.095 115.700 0.022 0.000 2.447 170 S HA -0.053 4.417 4.470 0.000 0.000 0.233 170 S C 1.887 176.498 174.600 0.017 0.000 1.006 170 S CA 0.946 59.155 58.200 0.014 0.000 0.957 170 S CB -0.022 63.183 63.200 0.007 0.000 0.773 170 S HN 0.232 nan 8.310 nan 0.000 0.507 171 M N 0.740 120.359 119.600 0.032 0.000 2.461 171 M HA 0.168 4.648 4.480 0.000 0.000 0.255 171 M C -0.143 176.200 176.300 0.071 0.000 1.137 171 M CA 0.234 55.557 55.300 0.038 0.000 1.086 171 M CB 0.168 32.785 32.600 0.028 0.000 1.356 171 M HN 0.122 nan 8.290 nan 0.000 0.487 172 D N 1.310 121.755 120.400 0.074 0.000 2.828 172 D HA -0.220 4.420 4.640 0.000 0.000 0.241 172 D C -1.433 174.947 176.300 0.134 0.000 1.142 172 D CA 0.701 54.743 54.000 0.071 0.000 0.755 172 D CB -0.819 40.005 40.800 0.041 0.000 1.014 172 D HN 0.251 nan 8.370 nan 0.000 0.420 173 F N 1.111 121.041 119.950 -0.033 0.000 2.569 173 F HA 0.564 5.091 4.527 0.000 0.000 0.312 173 F C -0.874 174.896 175.800 -0.050 0.000 1.109 173 F CA -0.637 57.338 58.000 -0.042 0.000 0.919 173 F CB 1.302 40.276 39.000 -0.043 0.000 1.211 173 F HN -0.178 nan 8.300 nan 0.000 0.446 174 K N 3.519 123.467 120.400 -0.754 0.000 2.443 174 K HA 0.667 4.988 4.320 0.000 0.000 0.252 174 K C -1.409 174.750 176.600 -0.736 0.000 0.933 174 K CA -0.785 55.191 56.287 -0.519 0.000 0.792 174 K CB 2.137 34.453 32.500 -0.305 0.000 1.185 174 K HN 0.569 nan 8.250 nan 0.000 0.425 175 S N 1.677 117.117 115.700 -0.433 0.000 2.575 175 S HA 0.463 4.934 4.470 0.000 0.000 0.278 175 S C -0.650 173.742 174.600 -0.347 0.000 1.139 175 S CA -1.130 56.837 58.200 -0.389 0.000 0.954 175 S CB 0.979 64.109 63.200 -0.116 0.000 1.054 175 S HN 0.423 nan 8.310 nan 0.000 0.483 176 N N 1.845 120.207 118.700 -0.563 0.000 2.399 176 N HA 0.609 5.350 4.740 0.000 0.000 0.250 176 N C -0.347 174.828 175.510 -0.558 0.000 1.272 176 N CA 0.053 52.686 53.050 -0.693 0.000 0.928 176 N CB 1.293 39.001 38.487 -1.297 0.000 1.158 176 N HN 0.971 nan 8.380 nan 0.000 0.463 177 S N -1.675 113.868 115.700 -0.261 0.000 2.542 177 S HA 0.742 5.212 4.470 0.000 0.000 0.276 177 S C -1.400 173.335 174.600 0.226 0.000 1.148 177 S CA -1.116 57.103 58.200 0.031 0.000 0.886 177 S CB 1.325 64.552 63.200 0.046 0.000 1.109 177 S HN 0.698 nan 8.310 nan 0.000 0.458 178 A N 1.578 124.607 122.820 0.350 0.000 2.414 178 A HA 0.868 5.188 4.320 0.000 0.000 0.306 178 A C -1.005 176.903 177.584 0.540 0.000 1.054 178 A CA -0.905 51.394 52.037 0.437 0.000 0.724 178 A CB 1.636 20.948 19.000 0.519 0.000 1.267 178 A HN 1.221 nan 8.150 nan 0.000 0.418 179 V N 1.033 121.254 119.914 0.512 0.000 2.448 179 V HA 0.762 4.882 4.120 0.000 0.000 0.295 179 V C 0.259 176.673 176.094 0.532 0.000 1.025 179 V CA -0.243 62.377 62.300 0.534 0.000 0.859 179 V CB 1.353 33.435 31.823 0.432 0.000 0.988 179 V HN 1.334 nan 8.190 nan 0.000 0.431 180 A N 5.123 128.218 122.820 0.457 0.000 2.343 180 A HA 0.944 5.264 4.320 0.000 0.000 0.308 180 A C -1.210 176.597 177.584 0.371 0.000 1.092 180 A CA -0.572 51.572 52.037 0.179 0.000 0.751 180 A CB 1.116 19.903 19.000 -0.355 0.000 1.203 180 A HN 1.259 nan 8.150 nan 0.000 0.452 181 W N 1.346 122.629 121.300 -0.027 0.000 3.083 181 W HA 0.813 5.473 4.660 -0.000 0.000 0.333 181 W C -0.761 175.439 176.519 -0.532 0.000 1.217 181 W CA -0.627 56.625 57.345 -0.155 0.000 1.170 181 W CB 1.186 30.651 29.460 0.009 0.000 1.437 181 W HN 0.979 nan 8.180 nan 0.000 0.557 182 S N 0.885 116.269 115.700 -0.527 0.000 2.537 182 S HA 0.251 4.721 4.470 0.000 0.000 0.271 182 S C -0.252 174.236 174.600 -0.187 0.000 1.148 182 S CA -0.535 57.291 58.200 -0.624 0.000 0.868 182 S CB 0.886 63.317 63.200 -1.282 0.000 1.115 182 S HN 0.742 nan 8.310 nan 0.000 0.461 183 N N 2.624 121.278 118.700 -0.076 0.000 2.270 183 N HA 0.071 4.812 4.740 0.000 0.000 0.198 183 N C -0.046 175.461 175.510 -0.005 0.000 1.117 183 N CA -0.362 52.698 53.050 0.017 0.000 0.845 183 N CB -0.168 38.361 38.487 0.070 0.000 0.980 183 N HN 0.723 nan 8.380 nan 0.000 0.486 184 K N -0.395 119.976 120.400 -0.048 0.000 2.110 184 K HA 0.435 4.755 4.320 0.000 0.000 0.263 184 K C 0.226 176.860 176.600 0.056 0.000 0.975 184 K CA -0.655 55.628 56.287 -0.006 0.000 0.895 184 K CB 1.579 34.059 32.500 -0.033 0.000 1.060 184 K HN -0.261 nan 8.250 nan 0.000 0.448 185 S N 0.778 116.510 115.700 0.053 0.000 2.402 185 S HA -0.137 4.333 4.470 0.000 0.000 0.229 185 S C 0.663 175.313 174.600 0.082 0.000 1.021 185 S CA 0.978 59.218 58.200 0.066 0.000 0.974 185 S CB -0.253 62.972 63.200 0.040 0.000 0.800 185 S HN 0.747 nan 8.310 nan 0.000 0.484 186 D N 0.425 120.869 120.400 0.073 0.000 2.982 186 D HA 0.185 4.825 4.640 0.000 0.000 0.238 186 D C -1.203 175.178 176.300 0.135 0.000 1.168 186 D CA 0.022 54.060 54.000 0.065 0.000 0.947 186 D CB -0.558 40.261 40.800 0.032 0.000 1.147 186 D HN 0.207 nan 8.370 nan 0.000 0.450 187 F N 0.495 120.425 119.950 -0.033 0.000 2.653 187 F HA 0.495 5.023 4.527 0.001 0.000 0.327 187 F C -1.375 174.414 175.800 -0.017 0.000 1.195 187 F CA -0.620 57.356 58.000 -0.040 0.000 0.993 187 F CB 1.190 40.161 39.000 -0.049 0.000 1.259 187 F HN -0.008 nan 8.300 nan 0.000 0.478 188 A N 3.465 125.950 122.820 -0.560 0.000 2.527 188 A HA 0.543 4.863 4.320 0.000 0.000 0.293 188 A C 0.030 177.275 177.584 -0.564 0.000 1.117 188 A CA -0.572 51.225 52.037 -0.399 0.000 0.723 188 A CB 0.896 19.787 19.000 -0.183 0.000 1.313 188 A HN 0.901 nan 8.150 nan 0.000 0.411 189 c N 0.299 118.744 118.600 -0.259 0.000 2.468 189 c HA 0.184 4.755 4.570 0.000 0.000 0.277 189 c C 2.892 176.988 174.090 0.011 0.000 1.400 189 c CA 0.971 57.236 56.329 -0.106 0.000 1.770 189 c CB -1.449 41.116 42.510 0.091 0.000 1.905 189 c HN 0.931 nan 8.230 nan 0.000 0.519 190 A N 2.001 124.782 122.820 -0.065 0.000 2.139 190 A HA -0.209 4.112 4.320 0.000 0.000 0.221 190 A C 1.523 178.963 177.584 -0.239 0.000 1.159 190 A CA 2.004 53.946 52.037 -0.159 0.000 0.662 190 A CB -0.737 18.143 19.000 -0.200 0.000 0.796 190 A HN 0.933 nan 8.150 nan 0.000 0.463 191 N N -3.242 115.339 118.700 -0.199 0.000 2.081 191 N HA 0.368 5.108 4.740 0.000 0.000 0.230 191 N C 1.235 176.625 175.510 -0.199 0.000 1.351 191 N CA 0.502 53.440 53.050 -0.186 0.000 0.840 191 N CB 0.161 38.533 38.487 -0.191 0.000 1.189 191 N HN 0.149 nan 8.380 nan 0.000 0.503 192 A N 1.195 123.842 122.820 -0.287 0.000 1.903 192 A HA -0.126 4.194 4.320 0.000 0.000 0.219 192 A C 1.439 178.805 177.584 -0.363 0.000 1.191 192 A CA 1.418 53.194 52.037 -0.436 0.000 0.638 192 A CB -0.738 17.946 19.000 -0.527 0.000 0.823 192 A HN 0.341 nan 8.150 nan 0.000 0.451 193 F N -1.540 118.346 119.950 -0.106 0.000 2.148 193 F HA 0.053 4.580 4.527 0.001 0.000 0.285 193 F C 1.833 177.551 175.800 -0.137 0.000 1.092 193 F CA 0.960 58.873 58.000 -0.144 0.000 1.218 193 F CB -0.607 38.208 39.000 -0.308 0.000 1.059 193 F HN 0.220 nan 8.300 nan 0.000 0.490 194 N N 0.040 118.763 118.700 0.038 0.000 2.634 194 N HA -0.383 4.357 4.740 0.000 0.000 0.233 194 N C 1.094 176.587 175.510 -0.029 0.000 0.754 194 N CA 1.967 55.000 53.050 -0.028 0.000 1.788 194 N CB -1.349 37.103 38.487 -0.059 0.000 0.914 194 N HN 0.288 nan 8.380 nan 0.000 0.592 195 N N -0.001 118.687 118.700 -0.019 0.000 2.331 195 N HA 0.053 4.793 4.740 0.000 0.000 0.180 195 N C -0.603 174.904 175.510 -0.005 0.000 1.019 195 N CA 0.783 53.825 53.050 -0.014 0.000 0.881 195 N CB 0.077 38.556 38.487 -0.014 0.000 0.972 195 N HN 0.310 nan 8.380 nan 0.000 0.435 196 S N 0.121 115.822 115.700 0.000 0.000 2.580 196 S HA 0.273 4.744 4.470 0.000 0.000 0.274 196 S C 0.332 174.896 174.600 -0.059 0.000 1.329 196 S CA -0.480 57.706 58.200 -0.024 0.000 1.036 196 S CB 0.831 64.003 63.200 -0.047 0.000 0.919 196 S HN 0.170 nan 8.310 nan 0.000 0.515 197 I N 4.509 125.051 120.570 -0.046 0.000 2.260 197 I HA 0.153 4.323 4.170 0.000 0.000 0.297 197 I C 0.266 176.342 176.117 -0.068 0.000 1.143 197 I CA -0.272 61.004 61.300 -0.041 0.000 1.271 197 I CB -0.287 37.708 38.000 -0.008 0.000 1.461 197 I HN 0.465 nan 8.210 nan 0.000 0.530 198 I N 5.000 125.501 120.570 -0.115 0.000 2.577 198 I HA 0.603 4.773 4.170 0.000 0.000 0.300 198 I C -2.465 173.641 176.117 -0.018 0.000 0.990 198 I CA -2.655 58.563 61.300 -0.137 0.000 1.283 198 I CB 0.124 37.879 38.000 -0.408 0.000 1.411 198 I HN 0.151 nan 8.210 nan 0.000 0.515 199 P HA 0.088 nan 4.420 nan 0.000 0.266 199 P C 0.685 178.026 177.300 0.068 0.000 1.195 199 P CA 0.068 63.208 63.100 0.066 0.000 0.768 199 P CB 0.561 32.320 31.700 0.097 0.000 0.838 200 E N 1.875 122.109 120.200 0.058 0.000 2.160 200 E HA -0.209 4.142 4.350 0.000 0.000 0.195 200 E C 0.439 177.088 176.600 0.081 0.000 0.991 200 E CA 1.125 57.559 56.400 0.057 0.000 0.810 200 E CB 0.067 29.792 29.700 0.041 0.000 0.742 200 E HN 0.527 nan 8.360 nan 0.000 0.466 201 D N 0.135 120.587 120.400 0.087 0.000 2.587 201 D HA 0.009 4.650 4.640 0.000 0.000 0.233 201 D C -0.354 176.023 176.300 0.127 0.000 1.213 201 D CA -0.151 53.910 54.000 0.103 0.000 0.827 201 D CB 0.010 40.859 40.800 0.082 0.000 1.006 201 D HN -0.179 nan 8.370 nan 0.000 0.490 202 T N 1.136 115.772 114.554 0.136 0.000 2.930 202 T HA 0.117 4.468 4.350 0.000 0.000 0.306 202 T C -0.303 174.451 174.700 0.089 0.000 1.045 202 T CA -0.238 61.914 62.100 0.087 0.000 1.134 202 T CB 0.598 69.481 68.868 0.026 0.000 0.961 202 T HN 0.144 nan 8.240 nan 0.000 0.545 203 F N 3.866 123.710 119.950 -0.176 0.000 2.411 203 F HA 0.536 5.063 4.527 0.000 0.000 0.355 203 F C -1.207 174.369 175.800 -0.373 0.000 1.117 203 F CA -1.588 56.325 58.000 -0.145 0.000 1.139 203 F CB 0.049 38.994 39.000 -0.091 0.000 1.120 203 F HN 0.395 nan 8.300 nan 0.000 0.493 204 F N 7.210 126.701 119.950 -0.764 0.000 2.427 204 F HA 0.495 5.023 4.527 0.000 0.000 0.348 204 F C -2.053 173.203 175.800 -0.907 0.000 1.125 204 F CA -1.866 55.734 58.000 -0.667 0.000 0.989 204 F CB 0.905 39.706 39.000 -0.332 0.000 1.165 204 F HN 0.386 nan 8.300 nan 0.000 0.442 205 P HA 0.641 nan 4.420 nan 0.000 0.283 205 P C -1.082 176.184 177.300 -0.058 0.000 1.278 205 P CA -0.642 62.283 63.100 -0.291 0.000 0.834 205 P CB 1.837 33.541 31.700 0.008 0.000 1.150 206 S N 0.000 115.704 115.700 0.007 0.000 2.498 206 S HA 0.000 4.470 4.470 0.000 0.000 0.327 206 S CA 0.000 58.214 58.200 0.024 0.000 1.107 206 S CB 0.000 63.202 63.200 0.003 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517