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 3eii_1_A DATA FIRST_RESID 1 DATA SEQUENCE HYTWPRVNDG ADWQQVRKAD NWQDNGYVGD VTSPQIRcFQ ATPSPAPSVL DATA SEQUENCE NTTAGSTVTY WANPDVYHPG PVQFYMARVP DGEDINSWNG DGAVWFKVYE DATA SEQUENCE DHPTFGAQLT WPSTGKSSFA VPIPPcIKSG YYLLRAEQIG LHVAQSVGGA DATA SEQUENCE QFYIScAQLS VTGGGSTEPP NKVAFPGAYS ATDPGILINI YYPVPTSYQN DATA SEQUENCE PGPAVFSc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.120 175.328 -0.346 0.000 0.993 1 H CA 0.000 55.844 56.048 -0.340 0.000 1.023 1 H CB 0.000 29.857 29.762 0.158 0.000 1.292 2 Y N -0.605 119.541 120.300 -0.257 0.000 2.624 2 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 2 Y C -0.207 175.683 175.900 -0.017 0.000 1.155 2 Y CA -1.073 56.924 58.100 -0.172 0.000 1.046 2 Y CB 0.798 39.024 38.460 -0.390 0.000 1.316 2 Y HN 0.464 nan 8.280 nan 0.000 0.457 3 T N -3.205 111.472 114.554 0.204 0.000 2.938 3 T HA 0.590 4.940 4.350 0.000 0.000 0.285 3 T C -1.537 173.269 174.700 0.177 0.000 1.028 3 T CA -0.676 61.617 62.100 0.321 0.000 1.005 3 T CB 1.537 70.669 68.868 0.441 0.000 1.157 3 T HN 0.700 nan 8.240 nan 0.000 0.550 4 W N 1.830 123.355 121.300 0.375 0.000 2.148 4 W HA 0.366 5.026 4.660 0.000 0.000 0.288 4 W C -1.969 174.709 176.519 0.266 0.000 0.920 4 W CA -2.050 55.508 57.345 0.355 0.000 1.904 4 W CB 1.490 31.129 29.460 0.298 0.000 2.083 4 W HN 0.607 nan 8.180 nan 0.000 0.398 5 P HA 0.013 nan 4.420 nan 0.000 0.227 5 P C -0.010 177.050 177.300 -0.399 0.000 1.161 5 P CA 1.092 63.732 63.100 -0.767 0.000 0.788 5 P CB 0.872 32.038 31.700 -0.888 0.000 0.822 6 R N -0.720 119.779 120.500 -0.001 0.000 2.774 6 R HA 0.594 4.934 4.340 0.000 0.000 0.272 6 R C -0.959 175.394 176.300 0.088 0.000 1.000 6 R CA -1.040 55.057 56.100 -0.005 0.000 0.906 6 R CB 2.379 32.632 30.300 -0.079 0.000 1.227 6 R HN -0.232 nan 8.270 nan 0.000 0.468 7 V N -0.524 119.381 119.914 -0.015 0.000 2.735 7 V HA 0.570 4.690 4.120 0.000 0.000 0.310 7 V C 0.183 176.341 176.094 0.107 0.000 1.061 7 V CA -0.967 61.299 62.300 -0.056 0.000 0.913 7 V CB 1.586 33.233 31.823 -0.293 0.000 1.005 7 V HN 0.891 nan 8.190 nan 0.000 0.428 8 N N 2.876 121.685 118.700 0.182 0.000 1.156 8 N HA -0.284 4.456 4.740 0.000 0.000 0.125 8 N C 0.763 176.406 175.510 0.221 0.000 0.726 8 N CA 2.204 55.372 53.050 0.197 0.000 0.887 8 N CB -0.861 37.668 38.487 0.070 0.000 1.163 8 N HN 1.171 nan 8.380 nan 0.000 0.564 9 D N 0.240 120.693 120.400 0.089 0.000 2.339 9 D HA 0.205 4.845 4.640 0.000 0.000 0.217 9 D C 0.957 177.238 176.300 -0.033 0.000 1.050 9 D CA 0.570 54.581 54.000 0.018 0.000 0.856 9 D CB -0.824 39.984 40.800 0.014 0.000 0.922 9 D HN 0.576 nan 8.370 nan 0.000 0.518 10 G N 0.155 108.942 108.800 -0.021 0.000 2.634 10 G HA2 0.451 4.411 3.960 0.000 0.000 0.255 10 G HA3 0.451 4.411 3.960 0.000 0.000 0.255 10 G C 0.009 174.855 174.900 -0.089 0.000 1.205 10 G CA -0.022 45.054 45.100 -0.040 0.000 0.884 10 G HN 0.352 nan 8.290 nan 0.000 0.549 11 A N -0.162 122.611 122.820 -0.079 0.000 2.239 11 A HA 0.543 4.863 4.320 0.000 0.000 0.303 11 A C -0.015 177.479 177.584 -0.150 0.000 1.114 11 A CA -0.570 51.401 52.037 -0.110 0.000 0.871 11 A CB 0.344 19.304 19.000 -0.068 0.000 1.201 11 A HN 0.558 nan 8.150 nan 0.000 0.506 12 D N -0.032 120.241 120.400 -0.211 0.000 2.520 12 D HA 0.118 4.758 4.640 0.000 0.000 0.243 12 D C -0.202 175.926 176.300 -0.286 0.000 1.160 12 D CA 1.101 54.832 54.000 -0.449 0.000 0.877 12 D CB -0.416 40.143 40.800 -0.401 0.000 1.150 12 D HN 0.505 nan 8.370 nan 0.000 0.494 13 W N 0.534 121.858 121.300 0.040 0.000 4.849 13 W HA -0.278 4.382 4.660 0.000 0.000 0.358 13 W C 1.487 178.006 176.519 -0.000 0.000 1.331 13 W CA 0.132 57.486 57.345 0.016 0.000 0.844 13 W CB -1.923 27.502 29.460 -0.059 0.000 2.434 13 W HN 0.541 nan 8.180 nan 0.000 1.458 14 Q N 0.008 119.878 119.800 0.117 0.000 2.107 14 Q HA -0.132 4.208 4.340 0.000 0.000 0.195 14 Q C 1.895 177.950 176.000 0.092 0.000 0.964 14 Q CA 1.551 57.402 55.803 0.080 0.000 0.833 14 Q CB 0.048 28.803 28.738 0.027 0.000 0.910 14 Q HN 0.437 nan 8.270 nan 0.000 0.465 15 Q N -0.806 119.043 119.800 0.083 0.000 2.247 15 Q HA 0.241 4.581 4.340 0.000 0.000 0.211 15 Q C -0.985 175.097 176.000 0.137 0.000 0.861 15 Q CA -0.064 55.795 55.803 0.092 0.000 0.949 15 Q CB 2.060 30.830 28.738 0.053 0.000 1.115 15 Q HN 0.038 nan 8.270 nan 0.000 0.507 16 V N 1.761 121.788 119.914 0.189 0.000 2.398 16 V HA 0.333 4.453 4.120 0.000 0.000 0.286 16 V C 0.041 176.385 176.094 0.417 0.000 1.026 16 V CA -0.851 61.636 62.300 0.312 0.000 0.868 16 V CB 1.535 33.564 31.823 0.343 0.000 0.982 16 V HN 0.180 nan 8.190 nan 0.000 0.443 17 R N 3.227 123.930 120.500 0.338 0.000 2.484 17 R HA 0.081 4.421 4.340 0.000 0.000 0.293 17 R C 0.434 176.848 176.300 0.190 0.000 1.023 17 R CA -0.176 56.062 56.100 0.230 0.000 1.037 17 R CB 0.401 30.808 30.300 0.178 0.000 0.951 17 R HN 0.557 nan 8.270 nan 0.000 0.418 18 K N 3.005 123.362 120.400 -0.072 0.000 2.367 18 K HA -0.026 4.294 4.320 0.000 0.000 0.275 18 K C -0.241 176.009 176.600 -0.583 0.000 1.125 18 K CA -0.071 55.806 56.287 -0.683 0.000 1.133 18 K CB 0.297 32.318 32.500 -0.798 0.000 0.875 18 K HN 0.624 nan 8.250 nan 0.000 0.467 19 A N 4.153 126.533 122.820 -0.734 0.000 2.386 19 A HA 0.039 4.359 4.320 0.000 0.000 0.248 19 A C 0.502 177.844 177.584 -0.402 0.000 1.082 19 A CA -0.361 51.462 52.037 -0.356 0.000 0.789 19 A CB 0.309 19.223 19.000 -0.144 0.000 1.025 19 A HN 0.842 nan 8.150 nan 0.000 0.490 20 D N 0.534 120.679 120.400 -0.426 0.000 2.350 20 D HA -0.115 4.525 4.640 0.000 0.000 0.216 20 D C 0.847 176.889 176.300 -0.430 0.000 0.968 20 D CA 1.339 55.165 54.000 -0.290 0.000 0.894 20 D CB 0.023 40.746 40.800 -0.129 0.000 0.909 20 D HN 0.699 nan 8.370 nan 0.000 0.520 21 N N 0.342 118.596 118.700 -0.744 0.000 2.279 21 N HA -0.068 4.672 4.740 0.000 0.000 0.226 21 N C 1.511 176.916 175.510 -0.176 0.000 1.126 21 N CA -0.388 52.379 53.050 -0.472 0.000 0.846 21 N CB -0.933 37.252 38.487 -0.504 0.000 1.050 21 N HN 0.370 nan 8.380 nan 0.000 0.502 22 W N 0.329 121.493 121.300 -0.227 0.000 2.468 22 W HA -0.055 4.605 4.660 0.000 0.000 0.262 22 W C 0.461 177.040 176.519 0.099 0.000 1.241 22 W CA 0.367 57.727 57.345 0.025 0.000 1.232 22 W CB -0.492 28.788 29.460 -0.301 0.000 1.124 22 W HN 0.202 nan 8.180 nan 0.000 0.597 23 Q N 0.700 120.067 119.800 -0.722 0.000 2.387 23 Q HA -0.105 4.235 4.340 0.000 0.000 0.208 23 Q C 1.983 177.827 176.000 -0.261 0.000 0.935 23 Q CA 1.400 56.806 55.803 -0.663 0.000 0.891 23 Q CB -0.281 27.842 28.738 -1.025 0.000 1.007 23 Q HN 0.227 nan 8.270 nan 0.000 0.548 24 D N -0.503 119.766 120.400 -0.218 0.000 2.339 24 D HA -0.057 4.583 4.640 0.000 0.000 0.217 24 D C -0.093 176.263 176.300 0.093 0.000 1.050 24 D CA 0.156 54.124 54.000 -0.053 0.000 0.856 24 D CB -0.007 40.756 40.800 -0.062 0.000 0.922 24 D HN 0.005 nan 8.370 nan 0.000 0.518 25 N N 0.415 119.164 118.700 0.081 0.000 2.681 25 N HA -0.132 4.608 4.740 0.000 0.000 0.250 25 N C 0.764 176.367 175.510 0.154 0.000 1.133 25 N CA 1.112 54.264 53.050 0.170 0.000 0.732 25 N CB -1.751 36.877 38.487 0.235 0.000 1.107 25 N HN 0.534 nan 8.380 nan 0.000 0.559 26 G N -0.767 108.082 108.800 0.081 0.000 2.583 26 G HA2 0.390 4.350 3.960 0.000 0.000 0.275 26 G HA3 0.390 4.350 3.960 0.000 0.000 0.275 26 G C 0.005 174.958 174.900 0.089 0.000 1.342 26 G CA 0.195 45.269 45.100 -0.044 0.000 1.030 26 G HN 0.367 nan 8.290 nan 0.000 0.520 27 Y N -3.598 116.668 120.300 -0.057 0.000 2.665 27 Y HA 0.697 5.247 4.550 0.000 0.000 0.336 27 Y C -0.653 175.077 175.900 -0.284 0.000 1.085 27 Y CA -1.775 56.119 58.100 -0.344 0.000 1.096 27 Y CB 1.018 38.904 38.460 -0.956 0.000 1.301 27 Y HN 0.360 nan 8.280 nan 0.000 0.493 28 V N 1.407 121.150 119.914 -0.285 0.000 2.394 28 V HA 0.506 4.626 4.120 0.000 0.000 0.282 28 V C 0.569 176.726 176.094 0.105 0.000 1.031 28 V CA 0.300 62.429 62.300 -0.284 0.000 0.881 28 V CB 0.912 32.380 31.823 -0.590 0.000 0.982 28 V HN 1.150 nan 8.190 nan 0.000 0.451 29 G N 2.355 111.223 108.800 0.114 0.000 2.939 29 G HA2 0.052 4.012 3.960 0.000 0.000 0.216 29 G HA3 0.052 4.012 3.960 0.000 0.000 0.216 29 G C 0.190 175.115 174.900 0.040 0.000 1.125 29 G CA 0.032 45.238 45.100 0.177 0.000 0.766 29 G HN 0.616 nan 8.290 nan 0.000 0.541 30 D N 1.456 121.819 120.400 -0.062 0.000 2.427 30 D HA 0.197 4.837 4.640 0.000 0.000 0.226 30 D C 1.735 177.920 176.300 -0.192 0.000 1.076 30 D CA -0.595 53.348 54.000 -0.095 0.000 0.849 30 D CB 1.714 42.467 40.800 -0.078 0.000 1.052 30 D HN 0.026 nan 8.370 nan 0.000 0.515 31 V N 2.166 121.961 119.914 -0.198 0.000 3.383 31 V HA -0.056 4.064 4.120 0.000 0.000 0.272 31 V C 1.471 177.467 176.094 -0.164 0.000 1.181 31 V CA 1.811 63.958 62.300 -0.254 0.000 1.171 31 V CB -1.160 30.577 31.823 -0.144 0.000 0.800 31 V HN 0.630 nan 8.190 nan 0.000 0.515 32 T N -1.951 112.529 114.554 -0.123 0.000 3.060 32 T HA 0.201 4.551 4.350 0.000 0.000 0.249 32 T C 0.974 175.613 174.700 -0.102 0.000 1.079 32 T CA 0.514 62.556 62.100 -0.097 0.000 1.013 32 T CB -0.233 68.595 68.868 -0.066 0.000 0.975 32 T HN 0.805 nan 8.240 nan 0.000 0.518 33 S N 1.556 117.181 115.700 -0.124 0.000 2.610 33 S HA 0.402 4.872 4.470 0.000 0.000 0.273 33 S C -1.838 172.688 174.600 -0.124 0.000 1.274 33 S CA -1.178 56.955 58.200 -0.111 0.000 1.023 33 S CB 1.447 64.580 63.200 -0.112 0.000 0.962 33 S HN -0.068 nan 8.310 nan 0.000 0.523 34 P HA -0.105 nan 4.420 nan 0.000 0.218 34 P C 1.225 178.465 177.300 -0.099 0.000 1.148 34 P CA 1.259 64.311 63.100 -0.080 0.000 0.822 34 P CB -0.011 31.659 31.700 -0.050 0.000 0.784 35 Q N -1.284 118.451 119.800 -0.108 0.000 2.364 35 Q HA -0.119 4.221 4.340 0.000 0.000 0.207 35 Q C 1.911 177.742 176.000 -0.282 0.000 0.970 35 Q CA 0.604 56.332 55.803 -0.125 0.000 0.888 35 Q CB -0.618 28.052 28.738 -0.114 0.000 0.951 35 Q HN 0.242 nan 8.270 nan 0.000 0.469 36 I N 0.782 121.160 120.570 -0.321 0.000 2.700 36 I HA -0.239 3.931 4.170 0.000 0.000 0.261 36 I C 2.173 177.966 176.117 -0.540 0.000 1.219 36 I CA 1.189 62.218 61.300 -0.451 0.000 1.463 36 I CB -0.157 37.593 38.000 -0.416 0.000 1.092 36 I HN 0.048 nan 8.210 nan 0.000 0.452 37 R N -0.850 119.404 120.500 -0.410 0.000 2.048 37 R HA -0.002 4.338 4.340 0.000 0.000 0.224 37 R C 1.195 177.234 176.300 -0.435 0.000 1.163 37 R CA 1.782 57.570 56.100 -0.521 0.000 0.956 37 R CB -0.184 29.966 30.300 -0.250 0.000 0.849 37 R HN 0.402 nan 8.270 nan 0.000 0.435 38 c N -0.006 118.494 118.600 -0.167 0.000 3.365 38 c HA 0.375 4.945 4.570 0.000 0.000 0.266 38 c C -0.542 173.651 174.090 0.172 0.000 1.631 38 c CA -0.822 55.507 56.329 -0.001 0.000 1.789 38 c CB -0.788 41.768 42.510 0.077 0.000 3.088 38 c HN 0.707 nan 8.230 nan 0.000 0.547 39 F N 2.074 121.981 119.950 -0.072 0.000 3.091 39 F HA -0.186 4.341 4.527 0.000 0.000 0.288 39 F C 0.118 175.904 175.800 -0.023 0.000 0.907 39 F CA 1.039 59.020 58.000 -0.032 0.000 1.028 39 F CB -1.593 37.429 39.000 0.035 0.000 1.022 39 F HN 0.474 nan 8.300 nan 0.000 0.665 40 Q N -0.416 119.498 119.800 0.191 0.000 2.303 40 Q HA 0.678 5.018 4.340 0.000 0.000 0.267 40 Q C 0.935 176.970 176.000 0.058 0.000 1.011 40 Q CA 0.146 56.008 55.803 0.098 0.000 0.740 40 Q CB 1.666 30.436 28.738 0.054 0.000 1.250 40 Q HN 0.223 nan 8.270 nan 0.000 0.458 41 A N 2.226 125.078 122.820 0.053 0.000 1.978 41 A HA -0.063 4.257 4.320 0.000 0.000 0.220 41 A C 0.757 178.345 177.584 0.007 0.000 1.170 41 A CA 1.314 53.365 52.037 0.023 0.000 0.636 41 A CB 0.251 19.263 19.000 0.020 0.000 0.810 41 A HN 0.550 nan 8.150 nan 0.000 0.448 42 T N 0.948 115.507 114.554 0.008 0.000 2.890 42 T HA 0.488 4.838 4.350 0.000 0.000 0.295 42 T C -2.942 171.758 174.700 0.001 0.000 0.993 42 T CA -0.971 61.128 62.100 -0.001 0.000 0.979 42 T CB 1.741 70.607 68.868 -0.003 0.000 0.967 42 T HN -0.044 nan 8.240 nan 0.000 0.441 43 P HA 0.221 nan 4.420 nan 0.000 0.263 43 P C -0.716 176.588 177.300 0.007 0.000 1.175 43 P CA 0.086 63.190 63.100 0.008 0.000 0.761 43 P CB 0.429 32.127 31.700 -0.003 0.000 0.794 44 S N 3.291 118.999 115.700 0.014 0.000 2.720 44 S HA 0.446 4.916 4.470 0.000 0.000 0.278 44 S C -2.861 171.755 174.600 0.026 0.000 1.172 44 S CA -1.582 56.621 58.200 0.005 0.000 1.019 44 S CB 0.855 64.041 63.200 -0.024 0.000 1.049 44 S HN 0.174 nan 8.310 nan 0.000 0.483 45 P HA 0.269 nan 4.420 nan 0.000 0.270 45 P C -0.590 176.746 177.300 0.059 0.000 1.223 45 P CA -0.287 62.848 63.100 0.059 0.000 0.785 45 P CB 0.502 32.233 31.700 0.051 0.000 0.923 46 A N 3.707 126.583 122.820 0.093 0.000 2.316 46 A HA 0.411 4.731 4.320 0.000 0.000 0.284 46 A C -1.081 176.550 177.584 0.077 0.000 1.115 46 A CA -1.498 50.601 52.037 0.103 0.000 0.812 46 A CB -0.392 18.697 19.000 0.149 0.000 1.064 46 A HN 0.433 nan 8.150 nan 0.000 0.489 47 P HA -0.071 nan 4.420 nan 0.000 0.219 47 P C 0.638 177.971 177.300 0.054 0.000 1.146 47 P CA 1.490 64.618 63.100 0.048 0.000 0.808 47 P CB 0.332 32.055 31.700 0.038 0.000 0.779 48 S N -1.659 114.083 115.700 0.069 0.000 2.740 48 S HA 0.557 5.027 4.470 0.000 0.000 0.300 48 S C -1.213 173.445 174.600 0.096 0.000 1.147 48 S CA -0.737 57.506 58.200 0.072 0.000 0.871 48 S CB 1.637 64.871 63.200 0.058 0.000 1.173 48 S HN -0.212 nan 8.310 nan 0.000 0.510 49 V N 2.207 122.184 119.914 0.104 0.000 2.735 49 V HA 0.590 4.710 4.120 0.000 0.000 0.310 49 V C -0.912 175.239 176.094 0.096 0.000 1.061 49 V CA -0.808 61.573 62.300 0.134 0.000 0.913 49 V CB 1.611 33.561 31.823 0.212 0.000 1.005 49 V HN 0.806 nan 8.190 nan 0.000 0.428 50 L N 4.561 125.834 121.223 0.083 0.000 2.257 50 L HA 0.567 4.907 4.340 0.000 0.000 0.290 50 L C -0.094 176.793 176.870 0.028 0.000 1.044 50 L CA 0.120 54.986 54.840 0.044 0.000 0.810 50 L CB 0.818 42.891 42.059 0.023 0.000 1.193 50 L HN 0.594 nan 8.230 nan 0.000 0.425 51 N N 3.259 121.967 118.700 0.013 0.000 2.488 51 N HA 0.444 5.184 4.740 0.000 0.000 0.274 51 N C -0.300 175.201 175.510 -0.016 0.000 1.111 51 N CA -0.123 52.920 53.050 -0.011 0.000 0.974 51 N CB 1.499 39.980 38.487 -0.010 0.000 1.089 51 N HN 0.717 nan 8.380 nan 0.000 0.465 52 T N -0.930 113.607 114.554 -0.028 0.000 2.769 52 T HA 0.552 4.902 4.350 0.000 0.000 0.306 52 T C -1.181 173.499 174.700 -0.034 0.000 1.400 52 T CA -0.635 61.449 62.100 -0.028 0.000 1.007 52 T CB 0.898 69.749 68.868 -0.030 0.000 1.392 52 T HN 0.530 nan 8.240 nan 0.000 0.500 53 T N 0.383 114.920 114.554 -0.029 0.000 2.912 53 T HA 0.812 5.162 4.350 0.000 0.000 0.288 53 T C 0.302 174.986 174.700 -0.026 0.000 1.030 53 T CA -0.467 61.618 62.100 -0.026 0.000 1.020 53 T CB 1.321 70.179 68.868 -0.017 0.000 1.056 53 T HN 0.991 nan 8.240 nan 0.000 0.480 54 A N 0.713 123.520 122.820 -0.021 0.000 2.511 54 A HA 0.552 4.872 4.320 0.000 0.000 0.242 54 A C 1.617 179.199 177.584 -0.003 0.000 1.069 54 A CA 0.390 52.418 52.037 -0.014 0.000 0.763 54 A CB -1.241 17.761 19.000 0.003 0.000 1.001 54 A HN 2.368 nan 8.150 nan 0.000 0.498 55 G N 0.988 109.789 108.800 0.002 0.000 2.234 55 G HA2 -0.175 3.785 3.960 0.000 0.000 0.235 55 G HA3 -0.175 3.785 3.960 0.000 0.000 0.235 55 G C 0.735 175.633 174.900 -0.003 0.000 0.997 55 G CA 0.939 46.041 45.100 0.005 0.000 0.623 55 G HN 2.154 nan 8.290 nan 0.000 0.514 56 S N -0.495 115.198 115.700 -0.012 0.000 2.694 56 S HA 0.781 5.251 4.470 0.000 0.000 0.278 56 S C -0.002 174.580 174.600 -0.028 0.000 1.152 56 S CA 0.618 58.807 58.200 -0.018 0.000 1.010 56 S CB 2.011 65.198 63.200 -0.020 0.000 1.104 56 S HN 0.612 nan 8.310 nan 0.000 0.547 57 T N 0.996 115.528 114.554 -0.037 0.000 2.829 57 T HA 0.591 4.941 4.350 0.000 0.000 0.280 57 T C -0.906 173.751 174.700 -0.072 0.000 0.999 57 T CA -0.522 61.543 62.100 -0.059 0.000 0.983 57 T CB 1.318 70.150 68.868 -0.060 0.000 0.968 57 T HN 0.532 nan 8.240 nan 0.000 0.446 58 V N 3.224 123.075 119.914 -0.105 0.000 2.483 58 V HA 0.432 4.552 4.120 0.000 0.000 0.295 58 V C 0.345 176.350 176.094 -0.148 0.000 1.035 58 V CA -0.687 61.548 62.300 -0.108 0.000 0.896 58 V CB 1.940 33.696 31.823 -0.110 0.000 0.986 58 V HN 0.957 nan 8.190 nan 0.000 0.447 59 T N 4.915 119.399 114.554 -0.116 0.000 2.744 59 T HA 0.412 4.762 4.350 0.000 0.000 0.291 59 T C -0.888 173.736 174.700 -0.126 0.000 0.957 59 T CA 0.028 62.024 62.100 -0.173 0.000 1.002 59 T CB 0.130 68.888 68.868 -0.182 0.000 0.919 59 T HN 0.456 nan 8.240 nan 0.000 0.468 60 Y N 2.274 122.484 120.300 -0.151 0.000 2.331 60 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 60 Y C -0.982 175.071 175.900 0.256 0.000 0.992 60 Y CA -1.686 56.485 58.100 0.119 0.000 1.121 60 Y CB 0.877 39.399 38.460 0.103 0.000 1.184 60 Y HN 0.650 nan 8.280 nan 0.000 0.469 61 W N 4.068 125.752 121.300 0.640 0.000 2.469 61 W HA 0.742 5.402 4.660 0.000 0.000 0.320 61 W C -0.550 176.199 176.519 0.383 0.000 1.086 61 W CA -0.629 56.983 57.345 0.444 0.000 1.211 61 W CB 1.347 30.917 29.460 0.183 0.000 1.298 61 W HN 0.666 nan 8.180 nan 0.000 0.525 62 A N 3.246 126.227 122.820 0.270 0.000 2.325 62 A HA 0.630 4.950 4.320 0.000 0.000 0.333 62 A C -0.838 176.728 177.584 -0.030 0.000 1.155 62 A CA -0.722 51.142 52.037 -0.289 0.000 0.814 62 A CB 1.141 19.609 19.000 -0.887 0.000 1.206 62 A HN 0.642 nan 8.150 nan 0.000 0.482 63 N N 2.123 120.796 118.700 -0.044 0.000 2.430 63 N HA 0.325 5.065 4.740 0.000 0.000 0.290 63 N C -2.405 173.160 175.510 0.092 0.000 1.063 63 N CA -1.576 51.499 53.050 0.042 0.000 0.883 63 N CB 2.709 41.230 38.487 0.057 0.000 1.465 63 N HN 0.300 nan 8.380 nan 0.000 0.493 64 P HA -0.007 nan 4.420 nan 0.000 0.215 64 P C -0.540 176.765 177.300 0.009 0.000 1.157 64 P CA 1.247 64.384 63.100 0.061 0.000 0.856 64 P CB 0.408 32.156 31.700 0.080 0.000 0.786 65 D N -2.380 117.978 120.400 -0.070 0.000 2.722 65 D HA 0.043 4.683 4.640 0.000 0.000 0.231 65 D C -0.986 175.013 176.300 -0.501 0.000 1.218 65 D CA -0.710 53.186 54.000 -0.173 0.000 0.753 65 D CB 1.105 41.868 40.800 -0.061 0.000 1.471 65 D HN -0.250 nan 8.370 nan 0.000 0.455 66 V N 2.600 122.114 119.914 -0.667 0.000 2.485 66 V HA 0.062 4.182 4.120 0.000 0.000 0.287 66 V C 0.349 176.122 176.094 -0.536 0.000 1.022 66 V CA 0.515 62.146 62.300 -1.115 0.000 1.067 66 V CB -0.753 30.772 31.823 -0.497 0.000 0.967 66 V HN 0.650 nan 8.190 nan 0.000 0.479 67 Y N 2.760 122.712 120.300 -0.581 0.000 2.610 67 Y HA 0.463 5.013 4.550 0.000 0.000 0.254 67 Y C 0.605 176.374 175.900 -0.217 0.000 1.110 67 Y CA -0.823 57.104 58.100 -0.289 0.000 1.238 67 Y CB -0.114 38.189 38.460 -0.261 0.000 1.322 67 Y HN 0.558 nan 8.280 nan 0.000 0.547 68 H N 4.444 123.415 119.070 -0.165 0.000 2.487 68 H HA 0.338 4.894 4.556 0.000 0.000 0.333 68 H C -2.469 172.749 175.328 -0.183 0.000 1.114 68 H CA -2.392 53.549 56.048 -0.177 0.000 1.310 68 H CB 1.399 31.037 29.762 -0.205 0.000 1.462 68 H HN 0.098 nan 8.280 nan 0.000 0.516 69 P HA 0.266 nan 4.420 nan 0.000 0.271 69 P C 0.114 176.880 177.300 -0.890 0.000 1.216 69 P CA 0.041 62.861 63.100 -0.467 0.000 0.771 69 P CB 1.145 32.725 31.700 -0.200 0.000 0.864 70 G N 2.936 110.709 108.800 -1.711 0.000 2.350 70 G HA2 0.239 4.199 3.960 0.000 0.000 0.304 70 G HA3 0.239 4.199 3.960 0.000 0.000 0.304 70 G C -3.492 170.799 174.900 -1.014 0.000 1.421 70 G CA -0.894 43.272 45.100 -1.557 0.000 0.934 70 G HN 0.390 nan 8.290 nan 0.000 0.632 71 P HA 0.558 nan 4.420 nan 0.000 0.276 71 P C -0.535 176.738 177.300 -0.044 0.000 1.244 71 P CA -0.366 62.701 63.100 -0.055 0.000 0.801 71 P CB 2.033 33.812 31.700 0.132 0.000 1.006 72 V N 2.954 122.885 119.914 0.029 0.000 2.513 72 V HA 0.372 4.492 4.120 0.000 0.000 0.299 72 V C 0.202 176.233 176.094 -0.104 0.000 1.035 72 V CA -0.261 61.986 62.300 -0.088 0.000 0.889 72 V CB 1.351 33.147 31.823 -0.045 0.000 0.988 72 V HN 0.569 nan 8.190 nan 0.000 0.440 73 Q N 3.159 122.748 119.800 -0.351 0.000 2.379 73 Q HA 0.633 4.973 4.340 0.000 0.000 0.278 73 Q C -1.955 173.705 176.000 -0.566 0.000 1.068 73 Q CA -0.571 55.099 55.803 -0.222 0.000 0.816 73 Q CB 3.198 31.957 28.738 0.034 0.000 1.387 73 Q HN 0.605 nan 8.270 nan 0.000 0.413 74 F N 0.882 120.864 119.950 0.054 0.000 2.540 74 F HA 0.560 5.087 4.527 0.000 0.000 0.317 74 F C -0.930 174.873 175.800 0.004 0.000 1.104 74 F CA -0.581 57.430 58.000 0.017 0.000 0.913 74 F CB 1.327 40.323 39.000 -0.007 0.000 1.170 74 F HN 0.404 nan 8.300 nan 0.000 0.450 75 Y N 2.052 122.461 120.300 0.182 0.000 2.570 75 Y HA 0.761 5.311 4.550 0.000 0.000 0.345 75 Y C -0.247 175.788 175.900 0.225 0.000 1.014 75 Y CA -1.217 56.997 58.100 0.191 0.000 1.063 75 Y CB 2.236 40.848 38.460 0.253 0.000 1.272 75 Y HN 0.413 nan 8.280 nan 0.000 0.477 76 M N 1.477 121.132 119.600 0.093 0.000 2.619 76 M HA 0.845 5.325 4.480 0.000 0.000 0.297 76 M C -1.306 174.883 176.300 -0.185 0.000 1.229 76 M CA -0.984 54.272 55.300 -0.073 0.000 0.860 76 M CB 2.725 35.055 32.600 -0.449 0.000 1.741 76 M HN 0.715 nan 8.290 nan 0.000 0.462 77 A N 1.751 124.531 122.820 -0.067 0.000 2.437 77 A HA 0.665 4.985 4.320 0.000 0.000 0.293 77 A C -1.312 176.253 177.584 -0.031 0.000 1.038 77 A CA -0.692 51.220 52.037 -0.207 0.000 0.708 77 A CB 1.505 19.796 19.000 -1.183 0.000 1.251 77 A HN 0.903 nan 8.150 nan 0.000 0.409 78 R N 2.194 122.576 120.500 -0.195 0.000 2.308 78 R HA 0.529 4.869 4.340 0.000 0.000 0.305 78 R C -0.873 174.806 176.300 -1.036 0.000 1.053 78 R CA -0.266 55.329 56.100 -0.842 0.000 0.957 78 R CB 0.775 30.636 30.300 -0.732 0.000 1.022 78 R HN 0.493 nan 8.270 nan 0.000 0.461 79 V N 7.636 126.872 119.914 -1.129 0.000 2.530 79 V HA 0.208 4.328 4.120 0.000 0.000 0.282 79 V C -1.916 173.652 176.094 -0.878 0.000 1.048 79 V CA -1.656 59.782 62.300 -1.435 0.000 0.997 79 V CB 1.176 32.523 31.823 -0.792 0.000 0.987 79 V HN 0.839 nan 8.190 nan 0.000 0.477 80 P HA 0.097 nan 4.420 nan 0.000 0.268 80 P C 0.423 177.546 177.300 -0.295 0.000 1.205 80 P CA -0.141 62.709 63.100 -0.417 0.000 0.771 80 P CB 0.517 32.040 31.700 -0.295 0.000 0.858 81 D N 2.239 122.527 120.400 -0.187 0.000 2.203 81 D HA -0.121 4.519 4.640 0.000 0.000 0.199 81 D C 1.767 178.007 176.300 -0.101 0.000 0.997 81 D CA 1.631 55.563 54.000 -0.114 0.000 0.863 81 D CB -0.468 40.287 40.800 -0.074 0.000 0.928 81 D HN 0.546 nan 8.370 nan 0.000 0.458 82 G N 0.033 108.769 108.800 -0.106 0.000 3.383 82 G HA2 0.028 3.988 3.960 0.000 0.000 0.251 82 G HA3 0.028 3.988 3.960 0.000 0.000 0.251 82 G C 0.404 175.255 174.900 -0.083 0.000 1.203 82 G CA -0.151 44.903 45.100 -0.077 0.000 0.852 82 G HN 0.005 nan 8.290 nan 0.000 0.531 83 E N -0.042 120.078 120.200 -0.134 0.000 2.378 83 E HA 0.278 4.628 4.350 0.000 0.000 0.265 83 E C -1.551 174.956 176.600 -0.155 0.000 0.932 83 E CA -0.690 55.639 56.400 -0.117 0.000 0.795 83 E CB 2.028 31.631 29.700 -0.162 0.000 1.296 83 E HN 0.017 nan 8.360 nan 0.000 0.438 84 D N 1.292 121.633 120.400 -0.098 0.000 2.256 84 D HA 0.192 4.832 4.640 0.000 0.000 0.240 84 D C 0.846 177.087 176.300 -0.098 0.000 1.062 84 D CA -0.420 53.490 54.000 -0.150 0.000 0.832 84 D CB 1.448 42.194 40.800 -0.089 0.000 1.135 84 D HN 0.448 nan 8.370 nan 0.000 0.484 85 I N 4.019 124.456 120.570 -0.222 0.000 2.530 85 I HA -0.253 3.917 4.170 0.000 0.000 0.257 85 I C 1.274 177.426 176.117 0.059 0.000 1.179 85 I CA 0.884 62.155 61.300 -0.048 0.000 1.440 85 I CB 0.157 38.111 38.000 -0.077 0.000 1.087 85 I HN 0.306 nan 8.210 nan 0.000 0.440 86 N N 0.346 119.049 118.700 0.006 0.000 2.396 86 N HA -0.088 4.652 4.740 0.000 0.000 0.180 86 N C 1.640 177.185 175.510 0.059 0.000 1.028 86 N CA 1.460 54.533 53.050 0.038 0.000 0.893 86 N CB 0.050 38.543 38.487 0.010 0.000 0.967 86 N HN 0.509 nan 8.380 nan 0.000 0.440 87 S N -2.309 113.436 115.700 0.075 0.000 2.666 87 S HA 0.112 4.582 4.470 0.000 0.000 0.239 87 S C -0.052 174.627 174.600 0.130 0.000 1.031 87 S CA -0.771 57.476 58.200 0.078 0.000 1.015 87 S CB -0.091 63.140 63.200 0.051 0.000 0.981 87 S HN 0.284 nan 8.310 nan 0.000 0.547 88 W N 3.432 124.718 121.300 -0.023 0.000 2.322 88 W HA 0.551 5.211 4.660 0.000 0.000 0.307 88 W C 0.023 176.550 176.519 0.012 0.000 1.220 88 W CA -0.555 56.777 57.345 -0.021 0.000 1.210 88 W CB 0.740 30.170 29.460 -0.051 0.000 1.223 88 W HN 0.066 nan 8.180 nan 0.000 0.511 89 N N 3.697 122.102 118.700 -0.492 0.000 2.205 89 N HA 0.125 4.865 4.740 0.000 0.000 0.201 89 N C 0.755 175.927 175.510 -0.562 0.000 1.128 89 N CA 0.714 53.546 53.050 -0.364 0.000 0.867 89 N CB 0.803 39.178 38.487 -0.186 0.000 0.996 89 N HN 0.793 nan 8.380 nan 0.000 0.503 90 G N 1.684 109.575 108.800 -1.515 0.000 2.248 90 G HA2 -0.208 3.752 3.960 0.000 0.000 0.263 90 G HA3 -0.208 3.752 3.960 0.000 0.000 0.263 90 G C -0.632 174.017 174.900 -0.417 0.000 1.082 90 G CA -0.260 44.111 45.100 -1.215 0.000 0.863 90 G HN 0.191 nan 8.290 nan 0.000 0.495 91 D N 0.327 120.452 120.400 -0.458 0.000 2.357 91 D HA 0.532 5.172 4.640 0.000 0.000 0.242 91 D C 1.211 177.469 176.300 -0.070 0.000 1.153 91 D CA 1.419 55.320 54.000 -0.164 0.000 0.918 91 D CB 0.996 41.702 40.800 -0.156 0.000 1.181 91 D HN 1.457 nan 8.370 nan 0.000 0.435 92 G N -0.142 108.654 108.800 -0.006 0.000 2.855 92 G HA2 0.025 3.985 3.960 0.000 0.000 0.352 92 G HA3 0.025 3.985 3.960 0.000 0.000 0.352 92 G C -0.108 174.828 174.900 0.060 0.000 1.415 92 G CA -0.244 44.866 45.100 0.017 0.000 0.871 92 G HN 0.740 nan 8.290 nan 0.000 0.543 93 A N -0.117 122.731 122.820 0.047 0.000 2.981 93 A HA 0.575 4.895 4.320 0.000 0.000 0.280 93 A C 1.471 179.114 177.584 0.098 0.000 1.743 93 A CA 0.976 53.053 52.037 0.066 0.000 1.430 93 A CB -0.665 18.353 19.000 0.030 0.000 1.085 93 A HN 2.301 nan 8.150 nan 0.000 0.597 94 V N -3.168 116.814 119.914 0.113 0.000 3.432 94 V HA 0.313 4.433 4.120 0.000 0.000 0.298 94 V C -0.034 176.109 176.094 0.082 0.000 1.464 94 V CA -0.616 61.725 62.300 0.069 0.000 1.046 94 V CB -1.096 30.753 31.823 0.044 0.000 0.887 94 V HN 0.594 nan 8.190 nan 0.000 0.441 95 W N 2.040 123.480 121.300 0.234 0.000 2.365 95 W HA 0.715 5.375 4.660 0.000 0.000 0.316 95 W C -0.357 176.411 176.519 0.415 0.000 1.164 95 W CA -0.934 56.591 57.345 0.301 0.000 1.204 95 W CB 1.078 30.711 29.460 0.288 0.000 1.213 95 W HN 0.295 nan 8.180 nan 0.000 0.539 96 F N 0.667 120.947 119.950 0.551 0.000 2.565 96 F HA 0.562 5.089 4.527 0.000 0.000 0.313 96 F C -0.446 175.575 175.800 0.369 0.000 1.091 96 F CA -2.324 55.902 58.000 0.376 0.000 0.915 96 F CB 1.068 40.146 39.000 0.131 0.000 1.208 96 F HN 0.216 nan 8.300 nan 0.000 0.453 97 K N 2.124 122.666 120.400 0.236 0.000 2.322 97 K HA 0.435 4.755 4.320 0.000 0.000 0.283 97 K C 0.379 177.052 176.600 0.122 0.000 1.042 97 K CA -0.069 56.077 56.287 -0.236 0.000 0.958 97 K CB 1.339 33.594 32.500 -0.409 0.000 0.984 97 K HN 0.832 nan 8.250 nan 0.000 0.473 98 V N 1.841 121.812 119.914 0.095 0.000 3.605 98 V HA 0.311 4.431 4.120 0.000 0.000 0.284 98 V C -0.518 175.742 176.094 0.277 0.000 1.386 98 V CA -0.178 62.274 62.300 0.254 0.000 1.053 98 V CB -0.658 31.311 31.823 0.243 0.000 0.857 98 V HN 0.773 nan 8.190 nan 0.000 0.436 99 Y N 1.243 121.592 120.300 0.082 0.000 2.565 99 Y HA 0.642 5.192 4.550 0.000 0.000 0.330 99 Y C -1.348 174.576 175.900 0.041 0.000 1.150 99 Y CA -0.614 57.557 58.100 0.119 0.000 1.055 99 Y CB 1.611 40.234 38.460 0.270 0.000 1.337 99 Y HN 0.493 nan 8.280 nan 0.000 0.457 100 E N 3.408 123.130 120.200 -0.798 0.000 2.380 100 E HA 0.418 4.768 4.350 0.000 0.000 0.281 100 E C -2.229 173.877 176.600 -0.823 0.000 0.999 100 E CA -0.935 55.144 56.400 -0.534 0.000 0.800 100 E CB 2.235 31.771 29.700 -0.274 0.000 1.228 100 E HN 0.515 nan 8.360 nan 0.000 0.436 101 D N 1.163 121.312 120.400 -0.419 0.000 2.340 101 D HA 0.472 5.112 4.640 0.000 0.000 0.243 101 D C -0.968 175.138 176.300 -0.323 0.000 0.988 101 D CA -0.377 53.426 54.000 -0.328 0.000 0.959 101 D CB 1.040 41.891 40.800 0.085 0.000 1.226 101 D HN 0.568 nan 8.370 nan 0.000 0.509 102 H N -1.386 117.712 119.070 0.046 0.000 2.637 102 H HA 0.503 5.059 4.556 0.000 0.000 0.363 102 H C -2.044 173.134 175.328 -0.249 0.000 1.131 102 H CA -1.702 54.342 56.048 -0.008 0.000 1.183 102 H CB 2.129 31.896 29.762 0.010 0.000 1.637 102 H HN 0.293 nan 8.280 nan 0.000 0.531 103 P HA 0.113 nan 4.420 nan 0.000 0.276 103 P C -0.530 176.173 177.300 -0.994 0.000 1.261 103 P CA -0.528 61.903 63.100 -1.116 0.000 0.800 103 P CB 1.091 31.476 31.700 -2.192 0.000 1.066 104 T N 1.009 115.041 114.554 -0.871 0.000 2.829 104 T HA 0.476 4.826 4.350 0.000 0.000 0.282 104 T C -0.295 173.958 174.700 -0.745 0.000 0.990 104 T CA 0.021 61.739 62.100 -0.637 0.000 1.028 104 T CB 0.012 68.693 68.868 -0.313 0.000 0.951 104 T HN 0.108 nan 8.240 nan 0.000 0.460 105 F N 1.731 121.593 119.950 -0.147 0.000 2.408 105 F HA 0.704 5.231 4.527 0.000 0.000 0.344 105 F C 1.059 176.815 175.800 -0.073 0.000 1.112 105 F CA -0.193 57.739 58.000 -0.114 0.000 1.096 105 F CB 1.399 40.348 39.000 -0.085 0.000 1.129 105 F HN 0.789 nan 8.300 nan 0.000 0.486 106 G N 0.473 109.339 108.800 0.110 0.000 2.494 106 G HA2 0.442 4.402 3.960 0.000 0.000 0.308 106 G HA3 0.442 4.402 3.960 0.000 0.000 0.308 106 G C 0.287 175.229 174.900 0.071 0.000 1.263 106 G CA -0.178 44.963 45.100 0.068 0.000 0.840 106 G HN 0.680 nan 8.290 nan 0.000 0.479 107 A N -0.955 121.901 122.820 0.059 0.000 1.997 107 A HA 0.147 4.467 4.320 0.000 0.000 0.221 107 A C 1.138 178.775 177.584 0.089 0.000 1.172 107 A CA 2.558 54.638 52.037 0.071 0.000 0.645 107 A CB -0.662 18.374 19.000 0.060 0.000 0.813 107 A HN 0.941 nan 8.150 nan 0.000 0.454 108 Q N -1.531 118.313 119.800 0.073 0.000 2.418 108 Q HA 0.673 5.014 4.340 0.000 0.000 0.282 108 Q C -1.423 174.584 176.000 0.011 0.000 1.044 108 Q CA -0.961 54.894 55.803 0.085 0.000 0.813 108 Q CB 1.286 30.093 28.738 0.116 0.000 1.428 108 Q HN 0.202 nan 8.270 nan 0.000 0.402 109 L N 1.929 123.139 121.223 -0.021 0.000 2.349 109 L HA 0.409 4.749 4.340 0.000 0.000 0.275 109 L C 0.254 176.958 176.870 -0.277 0.000 1.115 109 L CA -0.229 54.462 54.840 -0.247 0.000 0.820 109 L CB 0.947 42.815 42.059 -0.319 0.000 1.135 109 L HN 0.814 nan 8.230 nan 0.000 0.445 110 T N -1.598 112.674 114.554 -0.469 0.000 2.829 110 T HA 0.535 4.885 4.350 0.000 0.000 0.280 110 T C -1.034 173.333 174.700 -0.553 0.000 0.999 110 T CA -0.730 61.193 62.100 -0.295 0.000 0.983 110 T CB 1.026 69.802 68.868 -0.154 0.000 0.968 110 T HN 0.348 nan 8.240 nan 0.000 0.446 111 W N 2.815 124.063 121.300 -0.086 0.000 2.573 111 W HA 0.452 5.112 4.660 0.000 0.000 0.326 111 W C -1.691 174.813 176.519 -0.025 0.000 1.049 111 W CA -2.554 54.744 57.345 -0.078 0.000 1.220 111 W CB 1.439 30.855 29.460 -0.074 0.000 1.373 111 W HN 0.498 nan 8.180 nan 0.000 0.507 112 P HA -0.086 nan 4.420 nan 0.000 0.247 112 P C 0.931 178.355 177.300 0.206 0.000 1.225 112 P CA 1.044 64.235 63.100 0.151 0.000 0.768 112 P CB 0.183 31.959 31.700 0.127 0.000 1.020 113 S N -2.274 113.595 115.700 0.282 0.000 2.497 113 S HA 0.038 4.508 4.470 0.000 0.000 0.221 113 S C 0.927 175.641 174.600 0.189 0.000 1.037 113 S CA -0.021 58.387 58.200 0.347 0.000 0.920 113 S CB -1.402 62.037 63.200 0.398 0.000 0.800 113 S HN 0.009 nan 8.310 nan 0.000 0.505 114 T N 2.919 117.560 114.554 0.145 0.000 2.709 114 T HA 0.393 4.743 4.350 0.000 0.000 0.269 114 T C 1.364 176.081 174.700 0.029 0.000 1.008 114 T CA 1.074 63.221 62.100 0.078 0.000 1.194 114 T CB -0.260 68.675 68.868 0.112 0.000 0.986 114 T HN 1.111 nan 8.240 nan 0.000 0.508 115 G N 2.981 111.778 108.800 -0.005 0.000 2.179 115 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 115 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 115 G C 0.114 174.979 174.900 -0.058 0.000 0.977 115 G CA 0.207 45.291 45.100 -0.027 0.000 0.641 115 G HN 0.679 nan 8.290 nan 0.000 0.533 116 K N 0.104 120.455 120.400 -0.082 0.000 2.110 116 K HA 0.665 4.985 4.320 0.000 0.000 0.263 116 K C 0.852 177.368 176.600 -0.139 0.000 0.975 116 K CA -0.012 56.150 56.287 -0.209 0.000 0.895 116 K CB 1.330 33.529 32.500 -0.501 0.000 1.060 116 K HN 0.058 nan 8.250 nan 0.000 0.448 117 S N -0.258 115.358 115.700 -0.140 0.000 2.539 117 S HA 0.016 4.486 4.470 0.000 0.000 0.226 117 S C 0.260 174.854 174.600 -0.011 0.000 1.054 117 S CA -0.151 58.091 58.200 0.071 0.000 0.910 117 S CB 0.693 64.037 63.200 0.240 0.000 0.818 117 S HN 0.540 nan 8.310 nan 0.000 0.490 118 S N 1.191 116.612 115.700 -0.465 0.000 2.437 118 S HA 0.699 5.169 4.470 0.000 0.000 0.305 118 S C -1.415 172.746 174.600 -0.731 0.000 1.109 118 S CA -0.522 57.179 58.200 -0.832 0.000 1.099 118 S CB 0.079 62.658 63.200 -1.035 0.000 1.004 118 S HN 0.158 nan 8.310 nan 0.000 0.475 119 F N 2.698 122.482 119.950 -0.276 0.000 2.518 119 F HA 0.592 5.119 4.527 0.000 0.000 0.323 119 F C 0.416 176.047 175.800 -0.281 0.000 1.129 119 F CA -0.892 57.028 58.000 -0.134 0.000 0.920 119 F CB 1.741 40.848 39.000 0.177 0.000 1.160 119 F HN 0.675 nan 8.300 nan 0.000 0.440 120 A N 3.454 126.176 122.820 -0.164 0.000 2.350 120 A HA 0.616 4.936 4.320 0.000 0.000 0.293 120 A C -0.686 176.687 177.584 -0.351 0.000 1.231 120 A CA -0.437 51.468 52.037 -0.221 0.000 0.883 120 A CB -0.096 18.813 19.000 -0.152 0.000 1.133 120 A HN 0.544 nan 8.150 nan 0.000 0.533 121 V N 6.531 126.204 119.914 -0.401 0.000 2.328 121 V HA 0.337 4.457 4.120 0.000 0.000 0.278 121 V C -2.098 173.872 176.094 -0.208 0.000 1.021 121 V CA -1.512 60.498 62.300 -0.482 0.000 0.838 121 V CB 1.367 32.757 31.823 -0.721 0.000 0.999 121 V HN 0.832 nan 8.190 nan 0.000 0.447 122 P HA 0.306 nan 4.420 nan 0.000 0.287 122 P C -0.757 176.554 177.300 0.018 0.000 1.281 122 P CA -0.264 62.831 63.100 -0.007 0.000 0.781 122 P CB 1.278 33.013 31.700 0.058 0.000 0.903 123 I N 5.903 126.473 120.570 -0.001 0.000 2.301 123 I HA 0.221 4.391 4.170 0.000 0.000 0.292 123 I C -2.069 174.077 176.117 0.049 0.000 1.046 123 I CA -2.936 58.367 61.300 0.006 0.000 1.282 123 I CB 0.245 38.218 38.000 -0.045 0.000 1.409 123 I HN 0.093 nan 8.210 nan 0.000 0.484 124 P HA -0.010 nan 4.420 nan 0.000 0.261 124 P C -1.718 175.642 177.300 0.100 0.000 1.173 124 P CA -0.532 62.662 63.100 0.157 0.000 0.760 124 P CB 0.079 32.002 31.700 0.371 0.000 0.783 125 P HA -0.078 nan 4.420 nan 0.000 0.231 125 P C 0.710 178.045 177.300 0.059 0.000 1.168 125 P CA 0.912 64.038 63.100 0.044 0.000 0.779 125 P CB -0.109 31.605 31.700 0.024 0.000 0.844 126 c N -0.976 117.680 118.600 0.095 0.000 2.673 126 c HA 0.347 4.917 4.570 0.000 0.000 0.264 126 c C 1.715 175.882 174.090 0.127 0.000 1.304 126 c CA -1.051 55.341 56.329 0.106 0.000 1.727 126 c CB -1.982 40.596 42.510 0.114 0.000 1.932 126 c HN 0.146 nan 8.230 nan 0.000 0.563 127 I N 0.272 120.932 120.570 0.150 0.000 2.836 127 I HA 0.254 4.424 4.170 0.000 0.000 0.285 127 I C 0.127 176.309 176.117 0.109 0.000 1.174 127 I CA -0.057 61.306 61.300 0.106 0.000 1.405 127 I CB 0.367 38.429 38.000 0.104 0.000 1.385 127 I HN 0.059 nan 8.210 nan 0.000 0.594 128 K N 3.579 124.053 120.400 0.124 0.000 2.382 128 K HA 0.173 4.493 4.320 0.000 0.000 0.275 128 K C 0.227 176.940 176.600 0.187 0.000 1.009 128 K CA -0.265 56.089 56.287 0.112 0.000 0.970 128 K CB 0.660 33.192 32.500 0.053 0.000 0.934 128 K HN 0.666 nan 8.250 nan 0.000 0.479 129 S N 0.646 116.410 115.700 0.107 0.000 2.580 129 S HA 0.408 4.878 4.470 0.000 0.000 0.266 129 S C 0.404 175.062 174.600 0.096 0.000 1.354 129 S CA 0.273 58.534 58.200 0.102 0.000 1.008 129 S CB 0.883 64.100 63.200 0.029 0.000 0.898 129 S HN 0.859 nan 8.310 nan 0.000 0.555 130 G N 0.330 109.167 108.800 0.062 0.000 2.359 130 G HA2 0.147 4.107 3.960 0.000 0.000 0.303 130 G HA3 0.147 4.107 3.960 0.000 0.000 0.303 130 G C -1.911 172.952 174.900 -0.062 0.000 1.293 130 G CA -1.079 43.996 45.100 -0.042 0.000 0.964 130 G HN 0.472 nan 8.290 nan 0.000 0.531 131 Y N -0.491 119.747 120.300 -0.103 0.000 2.304 131 Y HA 0.688 5.238 4.550 0.000 0.000 0.327 131 Y C 0.340 176.140 175.900 -0.166 0.000 1.209 131 Y CA 0.382 58.461 58.100 -0.036 0.000 1.299 131 Y CB 1.118 39.532 38.460 -0.076 0.000 1.249 131 Y HN 0.559 nan 8.280 nan 0.000 0.519 132 Y N 0.851 121.224 120.300 0.122 0.000 2.588 132 Y HA 0.561 5.111 4.550 0.000 0.000 0.343 132 Y C -0.938 175.062 175.900 0.167 0.000 1.065 132 Y CA -1.224 56.931 58.100 0.091 0.000 1.038 132 Y CB 1.554 40.060 38.460 0.077 0.000 1.297 132 Y HN 0.302 nan 8.280 nan 0.000 0.467 133 L N 2.976 124.415 121.223 0.361 0.000 2.307 133 L HA 0.512 4.853 4.340 0.000 0.000 0.284 133 L C -1.285 175.856 176.870 0.450 0.000 1.023 133 L CA -0.971 54.103 54.840 0.391 0.000 0.810 133 L CB 1.631 43.935 42.059 0.408 0.000 1.231 133 L HN 0.378 nan 8.230 nan 0.000 0.423 134 L N 4.752 126.241 121.223 0.445 0.000 2.316 134 L HA 0.445 4.785 4.340 0.000 0.000 0.280 134 L C -0.241 176.913 176.870 0.472 0.000 1.006 134 L CA -0.177 54.927 54.840 0.440 0.000 0.836 134 L CB 1.209 43.473 42.059 0.343 0.000 1.221 134 L HN 0.522 nan 8.230 nan 0.000 0.418 135 R N 4.369 125.107 120.500 0.397 0.000 2.221 135 R HA 0.770 5.110 4.340 0.000 0.000 0.327 135 R C -0.808 175.449 176.300 -0.071 0.000 1.033 135 R CA -0.174 55.966 56.100 0.066 0.000 0.887 135 R CB 0.930 31.036 30.300 -0.322 0.000 1.057 135 R HN 0.830 nan 8.270 nan 0.000 0.455 136 A N 3.967 126.526 122.820 -0.436 0.000 2.306 136 A HA 0.395 4.715 4.320 0.000 0.000 0.314 136 A C -0.808 176.139 177.584 -1.060 0.000 1.164 136 A CA -0.500 50.875 52.037 -1.103 0.000 0.822 136 A CB 1.047 18.782 19.000 -2.109 0.000 1.130 136 A HN 0.865 nan 8.150 nan 0.000 0.496 137 E N 1.459 120.979 120.200 -1.133 0.000 2.352 137 E HA 0.389 4.739 4.350 0.000 0.000 0.280 137 E C -1.903 174.524 176.600 -0.288 0.000 0.930 137 E CA -0.575 55.516 56.400 -0.515 0.000 0.765 137 E CB 1.557 31.102 29.700 -0.259 0.000 1.219 137 E HN 0.564 nan 8.360 nan 0.000 0.434 138 Q N 4.555 124.418 119.800 0.106 0.000 2.271 138 Q HA 0.381 4.721 4.340 0.000 0.000 0.268 138 Q C -1.456 174.584 176.000 0.066 0.000 1.021 138 Q CA -0.632 55.271 55.803 0.167 0.000 0.802 138 Q CB 1.533 30.549 28.738 0.463 0.000 1.282 138 Q HN 0.685 nan 8.270 nan 0.000 0.431 139 I N 2.417 122.886 120.570 -0.169 0.000 2.328 139 I HA 0.380 4.550 4.170 0.000 0.000 0.287 139 I C 0.783 176.688 176.117 -0.352 0.000 1.012 139 I CA -0.866 60.154 61.300 -0.466 0.000 1.195 139 I CB 1.748 39.365 38.000 -0.639 0.000 1.350 139 I HN 0.594 nan 8.210 nan 0.000 0.464 140 G N 6.560 115.211 108.800 -0.249 0.000 2.349 140 G HA2 0.465 4.425 3.960 0.000 0.000 0.281 140 G HA3 0.465 4.425 3.960 0.000 0.000 0.281 140 G C 0.314 175.049 174.900 -0.276 0.000 1.182 140 G CA -0.358 44.673 45.100 -0.115 0.000 0.899 140 G HN 0.700 nan 8.290 nan 0.000 0.455 141 L N 3.289 124.370 121.223 -0.238 0.000 2.857 141 L HA 0.144 4.484 4.340 0.000 0.000 0.249 141 L C 1.989 178.751 176.870 -0.179 0.000 1.172 141 L CA -0.427 54.254 54.840 -0.265 0.000 0.980 141 L CB -0.104 41.787 42.059 -0.279 0.000 1.299 141 L HN 0.782 nan 8.230 nan 0.000 0.535 142 H N 0.657 119.641 119.070 -0.144 0.000 2.489 142 H HA -0.040 4.516 4.556 0.000 0.000 0.293 142 H C 1.129 176.532 175.328 0.126 0.000 1.066 142 H CA 1.686 57.768 56.048 0.056 0.000 1.305 142 H CB -0.193 29.648 29.762 0.132 0.000 1.386 142 H HN 0.351 nan 8.280 nan 0.000 0.551 143 V N -2.892 116.799 119.914 -0.372 0.000 2.872 143 V HA 0.712 4.832 4.120 0.000 0.000 0.367 143 V C 1.247 177.224 176.094 -0.194 0.000 1.343 143 V CA -0.091 62.089 62.300 -0.201 0.000 1.219 143 V CB 0.191 31.868 31.823 -0.244 0.000 1.308 143 V HN 0.405 nan 8.190 nan 0.000 0.610 144 A N 0.962 123.678 122.820 -0.174 0.000 2.302 144 A HA 0.161 4.481 4.320 0.000 0.000 0.219 144 A C 1.934 179.485 177.584 -0.054 0.000 1.243 144 A CA 0.708 52.663 52.037 -0.137 0.000 0.856 144 A CB -0.056 18.847 19.000 -0.162 0.000 0.893 144 A HN 0.722 nan 8.150 nan 0.000 0.491 145 Q N 0.742 120.534 119.800 -0.013 0.000 2.436 145 Q HA -0.036 4.304 4.340 0.000 0.000 0.209 145 Q C 0.519 176.527 176.000 0.012 0.000 0.965 145 Q CA 1.223 57.038 55.803 0.021 0.000 0.910 145 Q CB -0.799 27.979 28.738 0.066 0.000 0.980 145 Q HN 0.585 nan 8.270 nan 0.000 0.491 146 S N -0.615 115.082 115.700 -0.005 0.000 2.568 146 S HA 0.576 5.046 4.470 0.000 0.000 0.302 146 S C -0.100 174.495 174.600 -0.009 0.000 1.082 146 S CA -0.909 57.290 58.200 -0.001 0.000 1.009 146 S CB 2.030 65.231 63.200 0.001 0.000 1.069 146 S HN 0.019 nan 8.310 nan 0.000 0.500 147 V N 2.420 122.333 119.914 -0.001 0.000 2.557 147 V HA 0.396 4.516 4.120 0.000 0.000 0.301 147 V C 1.675 177.770 176.094 0.000 0.000 1.026 147 V CA 1.476 63.777 62.300 0.001 0.000 1.137 147 V CB -0.443 31.382 31.823 0.004 0.000 0.917 147 V HN 1.640 nan 8.190 nan 0.000 0.484 148 G N 4.139 112.942 108.800 0.005 0.000 2.157 148 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 148 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 148 G C 0.857 175.750 174.900 -0.011 0.000 0.979 148 G CA 0.379 45.486 45.100 0.012 0.000 0.650 148 G HN 1.276 nan 8.290 nan 0.000 0.529 149 G N 0.266 109.036 108.800 -0.050 0.000 2.539 149 G HA2 0.519 4.479 3.960 0.000 0.000 0.215 149 G HA3 0.519 4.479 3.960 0.000 0.000 0.215 149 G C 1.119 175.876 174.900 -0.239 0.000 1.141 149 G CA 1.253 46.278 45.100 -0.125 0.000 0.806 149 G HN 1.720 nan 8.290 nan 0.000 0.533 150 A N -0.010 122.693 122.820 -0.195 0.000 2.520 150 A HA 0.479 4.799 4.320 0.000 0.000 0.235 150 A C 0.063 177.384 177.584 -0.439 0.000 1.065 150 A CA 0.262 52.099 52.037 -0.333 0.000 0.764 150 A CB 0.157 18.993 19.000 -0.275 0.000 1.002 150 A HN 0.402 nan 8.150 nan 0.000 0.502 151 Q N 0.567 119.956 119.800 -0.685 0.000 2.327 151 Q HA 0.468 4.808 4.340 0.000 0.000 0.270 151 Q C -1.762 173.752 176.000 -0.811 0.000 1.022 151 Q CA -0.081 55.215 55.803 -0.845 0.000 0.773 151 Q CB 1.731 29.743 28.738 -1.210 0.000 1.251 151 Q HN 0.620 nan 8.270 nan 0.000 0.457 152 F N 2.082 121.720 119.950 -0.521 0.000 2.405 152 F HA 0.313 4.840 4.527 0.000 0.000 0.355 152 F C -0.480 174.972 175.800 -0.580 0.000 1.121 152 F CA -0.530 57.215 58.000 -0.425 0.000 1.112 152 F CB 0.566 39.373 39.000 -0.322 0.000 1.126 152 F HN 0.421 nan 8.300 nan 0.000 0.481 153 Y N 4.671 125.047 120.300 0.126 0.000 2.369 153 Y HA 0.646 5.196 4.550 0.000 0.000 0.337 153 Y C 0.003 176.154 175.900 0.419 0.000 0.961 153 Y CA -0.742 57.537 58.100 0.299 0.000 1.186 153 Y CB 0.764 39.367 38.460 0.238 0.000 1.139 153 Y HN 0.363 nan 8.280 nan 0.000 0.494 154 I N 1.889 122.776 120.570 0.527 0.000 3.174 154 I HA 0.757 4.927 4.170 0.000 0.000 0.313 154 I C -0.565 175.857 176.117 0.509 0.000 1.155 154 I CA -0.977 60.498 61.300 0.291 0.000 0.977 154 I CB 2.675 40.648 38.000 -0.046 0.000 1.248 154 I HN 0.516 nan 8.210 nan 0.000 0.453 155 S N 1.516 117.359 115.700 0.237 0.000 2.597 155 S HA 0.565 5.035 4.470 0.000 0.000 0.274 155 S C -1.795 172.965 174.600 0.266 0.000 1.132 155 S CA -0.758 57.671 58.200 0.382 0.000 0.835 155 S CB 1.403 64.998 63.200 0.658 0.000 1.092 155 S HN 0.689 nan 8.310 nan 0.000 0.457 156 c N 2.228 121.039 118.600 0.353 0.000 2.441 156 c HA 0.966 5.536 4.570 0.000 0.000 0.318 156 c C 0.711 175.049 174.090 0.415 0.000 1.222 156 c CA -0.049 56.497 56.329 0.362 0.000 1.474 156 c CB 0.499 43.194 42.510 0.307 0.000 2.125 156 c HN 1.197 nan 8.230 nan 0.000 0.479 157 A N 2.926 126.003 122.820 0.428 0.000 2.306 157 A HA 0.732 5.052 4.320 0.000 0.000 0.330 157 A C -0.708 177.034 177.584 0.265 0.000 1.146 157 A CA -0.416 51.792 52.037 0.285 0.000 0.827 157 A CB 0.608 19.675 19.000 0.111 0.000 1.178 157 A HN 0.879 nan 8.150 nan 0.000 0.490 158 Q N 0.595 120.522 119.800 0.213 0.000 2.314 158 Q HA 0.545 4.885 4.340 0.000 0.000 0.259 158 Q C -1.485 174.634 176.000 0.199 0.000 0.951 158 Q CA -0.359 55.580 55.803 0.226 0.000 0.909 158 Q CB 1.470 30.332 28.738 0.207 0.000 1.236 158 Q HN 0.541 nan 8.270 nan 0.000 0.444 159 L N 0.894 122.255 121.223 0.229 0.000 2.319 159 L HA 0.544 4.884 4.340 0.000 0.000 0.267 159 L C -0.233 176.724 176.870 0.146 0.000 1.011 159 L CA -0.414 54.526 54.840 0.166 0.000 0.818 159 L CB 2.188 44.327 42.059 0.133 0.000 1.316 159 L HN 0.430 nan 8.230 nan 0.000 0.432 160 S N 0.735 116.429 115.700 -0.010 0.000 2.718 160 S HA 0.669 5.139 4.470 0.000 0.000 0.294 160 S C -1.112 173.398 174.600 -0.151 0.000 1.157 160 S CA -0.484 57.546 58.200 -0.283 0.000 1.121 160 S CB 0.542 63.533 63.200 -0.348 0.000 1.015 160 S HN 0.286 nan 8.310 nan 0.000 0.479 161 V N 5.595 125.463 119.914 -0.076 0.000 2.370 161 V HA 0.569 4.689 4.120 0.000 0.000 0.279 161 V C 0.703 176.776 176.094 -0.034 0.000 1.029 161 V CA -0.481 61.801 62.300 -0.030 0.000 0.870 161 V CB 1.099 32.914 31.823 -0.013 0.000 0.984 161 V HN 0.947 nan 8.190 nan 0.000 0.451 162 T N 0.527 115.056 114.554 -0.042 0.000 2.942 162 T HA 0.693 5.043 4.350 0.000 0.000 0.289 162 T C 0.812 175.505 174.700 -0.012 0.000 1.044 162 T CA -0.038 62.043 62.100 -0.030 0.000 1.023 162 T CB 1.727 70.570 68.868 -0.040 0.000 1.123 162 T HN 1.730 nan 8.240 nan 0.000 0.512 163 G N -0.000 108.797 108.800 -0.004 0.000 2.198 163 G HA2 0.002 3.962 3.960 0.000 0.000 0.260 163 G HA3 0.002 3.962 3.960 0.000 0.000 0.260 163 G C 0.539 175.445 174.900 0.011 0.000 1.025 163 G CA 0.213 45.314 45.100 0.002 0.000 0.769 163 G HN 1.250 nan 8.290 nan 0.000 0.507 164 G N -0.882 107.931 108.800 0.021 0.000 2.494 164 G HA2 0.751 4.711 3.960 0.000 0.000 0.270 164 G HA3 0.751 4.711 3.960 0.000 0.000 0.270 164 G C 0.930 175.850 174.900 0.035 0.000 1.423 164 G CA 0.167 45.288 45.100 0.035 0.000 1.055 164 G HN 1.179 nan 8.290 nan 0.000 0.536 165 G N -1.791 107.037 108.800 0.046 0.000 3.247 165 G HA2 0.431 4.391 3.960 0.000 0.000 0.163 165 G HA3 0.431 4.391 3.960 0.000 0.000 0.163 165 G C 0.532 175.454 174.900 0.037 0.000 1.206 165 G CA 0.821 45.945 45.100 0.040 0.000 0.918 165 G HN 1.356 nan 8.290 nan 0.000 0.625 166 S N -1.079 114.642 115.700 0.035 0.000 3.053 166 S HA 0.249 4.719 4.470 0.000 0.000 0.255 166 S C -0.039 174.573 174.600 0.020 0.000 0.976 166 S CA -0.137 58.076 58.200 0.022 0.000 1.159 166 S CB 0.321 63.530 63.200 0.014 0.000 1.110 166 S HN 0.371 nan 8.310 nan 0.000 0.633 167 T N 3.112 117.692 114.554 0.044 0.000 2.794 167 T HA 0.439 4.789 4.350 0.000 0.000 0.296 167 T C -0.393 174.283 174.700 -0.040 0.000 0.949 167 T CA 0.030 62.165 62.100 0.059 0.000 1.101 167 T CB 1.148 70.124 68.868 0.180 0.000 0.905 167 T HN 0.353 nan 8.240 nan 0.000 0.516 168 E N 4.254 124.399 120.200 -0.092 0.000 2.174 168 E HA 0.370 4.720 4.350 0.000 0.000 0.282 168 E C -2.553 173.820 176.600 -0.379 0.000 0.992 168 E CA -2.464 53.799 56.400 -0.229 0.000 0.803 168 E CB 0.658 30.276 29.700 -0.136 0.000 1.090 168 E HN 0.218 nan 8.360 nan 0.000 0.396 169 P HA 0.150 nan 4.420 nan 0.000 0.271 169 P C -2.465 174.612 177.300 -0.371 0.000 1.233 169 P CA -0.857 61.627 63.100 -1.027 0.000 0.764 169 P CB 0.426 31.014 31.700 -1.854 0.000 0.825 170 P HA 0.038 nan 4.420 nan 0.000 0.278 170 P C -0.170 177.156 177.300 0.043 0.000 1.266 170 P CA -0.445 62.648 63.100 -0.011 0.000 0.807 170 P CB 0.648 32.375 31.700 0.045 0.000 1.094 171 N N 0.118 118.850 118.700 0.053 0.000 2.667 171 N HA -0.149 4.591 4.740 0.000 0.000 0.263 171 N C -0.549 175.029 175.510 0.114 0.000 1.038 171 N CA 0.536 53.632 53.050 0.077 0.000 0.749 171 N CB -0.429 38.113 38.487 0.091 0.000 0.892 171 N HN 0.424 nan 8.380 nan 0.000 0.546 172 K N 0.355 120.819 120.400 0.107 0.000 2.154 172 K HA 0.455 4.775 4.320 0.000 0.000 0.264 172 K C 0.576 177.250 176.600 0.124 0.000 1.008 172 K CA -0.479 55.912 56.287 0.173 0.000 0.937 172 K CB 1.691 34.291 32.500 0.166 0.000 1.002 172 K HN 0.218 nan 8.250 nan 0.000 0.469 173 V N -2.254 117.741 119.914 0.134 0.000 3.155 173 V HA 0.878 4.998 4.120 0.000 0.000 0.313 173 V C -0.779 175.262 176.094 -0.088 0.000 1.162 173 V CA -1.056 61.219 62.300 -0.041 0.000 1.048 173 V CB 1.662 33.376 31.823 -0.182 0.000 1.092 173 V HN 0.842 nan 8.190 nan 0.000 0.447 174 A N 0.716 123.372 122.820 -0.273 0.000 2.330 174 A HA 0.948 5.268 4.320 0.000 0.000 0.329 174 A C -1.373 175.827 177.584 -0.639 0.000 1.135 174 A CA -0.497 51.404 52.037 -0.226 0.000 0.817 174 A CB 1.292 20.233 19.000 -0.098 0.000 1.269 174 A HN 0.880 nan 8.150 nan 0.000 0.469 175 F N 1.835 121.649 119.950 -0.226 0.000 2.553 175 F HA 0.425 4.952 4.527 0.000 0.000 0.335 175 F C -2.099 173.541 175.800 -0.267 0.000 1.148 175 F CA -2.003 55.751 58.000 -0.411 0.000 0.963 175 F CB 2.124 40.701 39.000 -0.705 0.000 1.217 175 F HN 0.352 nan 8.300 nan 0.000 0.441 176 P HA 0.418 nan 4.420 nan 0.000 0.273 176 P C 0.524 177.706 177.300 -0.196 0.000 1.250 176 P CA 0.506 63.527 63.100 -0.133 0.000 0.793 176 P CB 1.705 33.337 31.700 -0.115 0.000 1.011 177 G N -0.336 108.328 108.800 -0.227 0.000 3.033 177 G HA2 -0.177 3.783 3.960 0.000 0.000 0.196 177 G HA3 -0.177 3.783 3.960 0.000 0.000 0.196 177 G C 1.142 175.882 174.900 -0.266 0.000 1.078 177 G CA 0.496 45.467 45.100 -0.216 0.000 0.805 177 G HN 0.657 nan 8.290 nan 0.000 0.472 178 A N -0.481 122.027 122.820 -0.520 0.000 2.014 178 A HA 0.515 4.835 4.320 0.000 0.000 0.218 178 A C 0.807 178.311 177.584 -0.133 0.000 1.163 178 A CA 1.273 53.013 52.037 -0.495 0.000 0.652 178 A CB -0.241 18.124 19.000 -1.058 0.000 0.808 178 A HN 0.623 nan 8.150 nan 0.000 0.449 179 Y N -0.869 119.363 120.300 -0.112 0.000 2.446 179 Y HA 0.632 5.182 4.550 0.000 0.000 0.338 179 Y C 0.449 176.317 175.900 -0.054 0.000 1.055 179 Y CA -2.011 56.064 58.100 -0.043 0.000 1.101 179 Y CB 1.366 39.806 38.460 -0.033 0.000 1.221 179 Y HN 0.012 nan 8.280 nan 0.000 0.460 180 S N 0.439 116.234 115.700 0.158 0.000 2.513 180 S HA 0.670 5.141 4.470 0.000 0.000 0.299 180 S C 0.660 175.292 174.600 0.054 0.000 1.087 180 S CA -0.113 58.128 58.200 0.067 0.000 1.012 180 S CB 1.290 64.517 63.200 0.044 0.000 1.044 180 S HN 0.823 nan 8.310 nan 0.000 0.485 181 A N 2.718 125.557 122.820 0.031 0.000 2.178 181 A HA 0.037 4.357 4.320 0.000 0.000 0.218 181 A C 1.772 179.368 177.584 0.020 0.000 1.157 181 A CA 1.799 53.852 52.037 0.028 0.000 0.689 181 A CB -0.928 18.080 19.000 0.014 0.000 0.787 181 A HN 1.142 nan 8.150 nan 0.000 0.465 182 T N -3.148 111.415 114.554 0.014 0.000 3.134 182 T HA 0.177 4.527 4.350 0.000 0.000 0.260 182 T C -0.257 174.444 174.700 0.001 0.000 1.027 182 T CA -0.382 61.721 62.100 0.006 0.000 0.913 182 T CB -0.224 68.646 68.868 0.004 0.000 1.046 182 T HN 0.149 nan 8.240 nan 0.000 0.553 183 D N 4.095 124.496 120.400 0.002 0.000 2.472 183 D HA 0.096 4.736 4.640 0.000 0.000 0.237 183 D C -1.060 175.219 176.300 -0.035 0.000 1.141 183 D CA -1.685 52.307 54.000 -0.014 0.000 0.875 183 D CB 1.497 42.287 40.800 -0.017 0.000 1.192 183 D HN 0.150 nan 8.370 nan 0.000 0.450 184 P HA -0.104 nan 4.420 nan 0.000 0.221 184 P C 0.990 178.231 177.300 -0.098 0.000 1.145 184 P CA 0.904 63.966 63.100 -0.063 0.000 0.795 184 P CB 0.326 31.983 31.700 -0.073 0.000 0.775 185 G N -1.287 107.416 108.800 -0.161 0.000 3.088 185 G HA2 0.142 4.102 3.960 0.000 0.000 0.217 185 G HA3 0.142 4.102 3.960 0.000 0.000 0.217 185 G C 1.361 176.259 174.900 -0.002 0.000 1.159 185 G CA -0.037 44.932 45.100 -0.218 0.000 0.760 185 G HN 0.237 nan 8.290 nan 0.000 0.550 186 I N -0.738 119.811 120.570 -0.035 0.000 3.565 186 I HA 0.273 4.443 4.170 0.000 0.000 0.287 186 I C 0.112 176.216 176.117 -0.022 0.000 1.193 186 I CA -0.069 61.210 61.300 -0.034 0.000 1.402 186 I CB 0.540 38.535 38.000 -0.007 0.000 1.284 186 I HN 0.024 nan 8.210 nan 0.000 0.454 187 L N 3.172 124.390 121.223 -0.008 0.000 2.272 187 L HA 0.604 4.944 4.340 0.000 0.000 0.284 187 L C -0.704 176.171 176.870 0.008 0.000 1.045 187 L CA 0.075 54.913 54.840 -0.004 0.000 0.842 187 L CB 0.651 42.710 42.059 -0.000 0.000 1.224 187 L HN 0.089 nan 8.230 nan 0.000 0.430 188 I N 3.736 124.314 120.570 0.013 0.000 2.882 188 I HA 0.355 4.525 4.170 0.000 0.000 0.298 188 I C -1.830 174.303 176.117 0.026 0.000 1.462 188 I CA -0.626 60.697 61.300 0.038 0.000 1.000 188 I CB 2.131 40.192 38.000 0.102 0.000 1.340 188 I HN 0.556 nan 8.210 nan 0.000 0.462 189 N N 6.753 125.476 118.700 0.038 0.000 2.558 189 N HA 0.349 5.089 4.740 0.000 0.000 0.242 189 N C 0.524 176.041 175.510 0.012 0.000 0.979 189 N CA -0.537 52.540 53.050 0.046 0.000 0.931 189 N CB 1.054 39.595 38.487 0.090 0.000 1.122 189 N HN 0.705 nan 8.380 nan 0.000 0.508 190 I N 0.545 121.041 120.570 -0.124 0.000 3.428 190 I HA 0.046 4.216 4.170 0.000 0.000 0.286 190 I C 0.169 176.173 176.117 -0.188 0.000 1.287 190 I CA 0.425 61.634 61.300 -0.151 0.000 1.396 190 I CB -0.178 37.699 38.000 -0.206 0.000 1.062 190 I HN 0.225 nan 8.210 nan 0.000 0.471 191 Y N 0.594 120.991 120.300 0.161 0.000 2.441 191 Y HA 0.235 4.785 4.550 0.000 0.000 0.288 191 Y C 0.347 176.388 175.900 0.235 0.000 1.118 191 Y CA -0.032 58.174 58.100 0.176 0.000 1.215 191 Y CB 0.039 38.595 38.460 0.160 0.000 1.118 191 Y HN 0.267 nan 8.280 nan 0.000 0.547 192 Y N 1.600 122.025 120.300 0.208 0.000 2.348 192 Y HA 0.476 5.026 4.550 0.000 0.000 0.321 192 Y C -3.198 172.761 175.900 0.099 0.000 1.163 192 Y CA -3.184 54.998 58.100 0.138 0.000 1.070 192 Y CB 1.326 39.863 38.460 0.128 0.000 1.250 192 Y HN -0.189 nan 8.280 nan 0.000 0.425 193 P HA 0.258 nan 4.420 nan 0.000 0.278 193 P C -0.684 176.599 177.300 -0.028 0.000 1.238 193 P CA -0.265 62.643 63.100 -0.320 0.000 0.794 193 P CB 1.918 33.401 31.700 -0.361 0.000 0.955 194 V N 4.666 124.635 119.914 0.091 0.000 2.509 194 V HA -0.011 4.109 4.120 0.000 0.000 0.297 194 V C -1.702 174.440 176.094 0.081 0.000 1.014 194 V CA -0.539 61.826 62.300 0.109 0.000 1.127 194 V CB -0.820 31.082 31.823 0.131 0.000 0.925 194 V HN 0.604 nan 8.190 nan 0.000 0.480 195 P HA 0.131 nan 4.420 nan 0.000 0.269 195 P C 0.751 178.115 177.300 0.106 0.000 1.209 195 P CA 0.034 63.201 63.100 0.112 0.000 0.776 195 P CB 0.459 32.286 31.700 0.212 0.000 0.876 196 T N -2.971 111.507 114.554 -0.128 0.000 3.044 196 T HA 0.281 4.631 4.350 0.000 0.000 0.260 196 T C 0.366 174.375 174.700 -1.153 0.000 1.019 196 T CA -0.071 61.744 62.100 -0.474 0.000 0.921 196 T CB -0.276 68.418 68.868 -0.291 0.000 1.053 196 T HN 0.483 nan 8.240 nan 0.000 0.533 197 S N -0.008 115.306 115.700 -0.644 0.000 2.570 197 S HA 0.695 5.165 4.470 0.000 0.000 0.270 197 S C -1.931 172.786 174.600 0.195 0.000 1.149 197 S CA -0.954 56.989 58.200 -0.429 0.000 0.837 197 S CB 2.143 65.196 63.200 -0.245 0.000 1.124 197 S HN 0.328 nan 8.310 nan 0.000 0.465 198 Y N 0.884 121.319 120.300 0.225 0.000 2.401 198 Y HA 0.507 5.057 4.550 0.000 0.000 0.330 198 Y C -0.996 175.014 175.900 0.183 0.000 1.071 198 Y CA -0.353 57.892 58.100 0.243 0.000 1.049 198 Y CB 1.948 40.600 38.460 0.321 0.000 1.239 198 Y HN 0.936 nan 8.280 nan 0.000 0.437 199 Q N 5.092 124.570 119.800 -0.538 0.000 2.398 199 Q HA 0.348 4.688 4.340 0.000 0.000 0.251 199 Q C -1.053 174.622 176.000 -0.542 0.000 0.999 199 Q CA -0.633 54.952 55.803 -0.364 0.000 0.874 199 Q CB 0.365 28.973 28.738 -0.216 0.000 1.215 199 Q HN 0.777 nan 8.270 nan 0.000 0.470 200 N N 5.418 124.007 118.700 -0.186 0.000 2.454 200 N HA 0.079 4.819 4.740 0.000 0.000 0.260 200 N C -2.346 173.162 175.510 -0.003 0.000 1.218 200 N CA -0.429 52.623 53.050 0.004 0.000 0.904 200 N CB 0.505 39.102 38.487 0.184 0.000 1.065 200 N HN 0.435 nan 8.380 nan 0.000 0.462 201 P HA 0.273 nan 4.420 nan 0.000 0.274 201 P C 0.415 177.896 177.300 0.302 0.000 1.246 201 P CA -0.096 63.011 63.100 0.011 0.000 0.795 201 P CB 0.683 32.194 31.700 -0.314 0.000 1.006 202 G N 0.927 109.993 108.800 0.443 0.000 2.685 202 G HA2 -0.067 3.893 3.960 0.000 0.000 0.387 202 G HA3 -0.067 3.893 3.960 0.000 0.000 0.387 202 G C -2.943 172.147 174.900 0.316 0.000 1.324 202 G CA -0.572 44.851 45.100 0.538 0.000 0.878 202 G HN 0.650 nan 8.290 nan 0.000 0.527 203 P HA 0.567 nan 4.420 nan 0.000 0.277 203 P C 0.377 177.786 177.300 0.182 0.000 1.271 203 P CA 0.433 63.660 63.100 0.213 0.000 0.795 203 P CB 0.580 32.414 31.700 0.224 0.000 1.101 204 A N 0.617 123.530 122.820 0.154 0.000 2.425 204 A HA 0.231 4.551 4.320 0.000 0.000 0.242 204 A C 0.365 178.039 177.584 0.151 0.000 1.077 204 A CA -0.409 51.709 52.037 0.135 0.000 0.781 204 A CB -0.404 18.668 19.000 0.119 0.000 1.020 204 A HN 0.355 nan 8.150 nan 0.000 0.494 205 V N 1.880 121.865 119.914 0.118 0.000 2.655 205 V HA 0.085 4.205 4.120 0.000 0.000 0.300 205 V C 0.217 176.432 176.094 0.201 0.000 1.044 205 V CA 0.306 62.683 62.300 0.129 0.000 1.095 205 V CB 0.110 31.971 31.823 0.064 0.000 0.952 205 V HN 0.671 nan 8.190 nan 0.000 0.485 206 F N 5.549 125.588 119.950 0.148 0.000 2.410 206 F HA 0.578 5.105 4.527 0.000 0.000 0.348 206 F C 0.441 176.311 175.800 0.118 0.000 1.106 206 F CA -0.148 57.940 58.000 0.146 0.000 1.163 206 F CB 0.950 40.086 39.000 0.225 0.000 1.129 206 F HN 0.551 nan 8.300 nan 0.000 0.516 207 S N 5.010 120.249 115.700 -0.768 0.000 2.541 207 S HA 0.668 5.138 4.470 0.000 0.000 0.280 207 S C -0.732 173.396 174.600 -0.786 0.000 1.112 207 S CA -0.953 56.880 58.200 -0.611 0.000 0.925 207 S CB 0.616 63.675 63.200 -0.236 0.000 1.067 207 S HN 0.798 nan 8.310 nan 0.000 0.479 208 c N 0.000 118.290 118.600 -0.516 0.000 2.653 208 c HA 0.000 4.570 4.570 0.000 0.000 0.325 208 c CA 0.000 56.152 56.329 -0.295 0.000 1.963 208 c CB 0.000 42.427 42.510 -0.138 0.000 2.134 208 c HN 0.000 nan 8.230 nan 0.000 0.568