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 1r50_1_A DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.324 175.328 -0.007 0.000 0.993 3 H CA 0.000 55.962 56.048 -0.143 0.000 1.023 3 H CB 0.000 29.517 29.762 -0.408 0.000 1.292 4 N N 2.807 121.615 118.700 0.181 0.000 2.444 4 N HA 0.119 4.863 4.740 0.007 0.000 0.255 4 N C -2.436 173.181 175.510 0.178 0.000 1.255 4 N CA -1.319 51.809 53.050 0.131 0.000 0.933 4 N CB 0.458 39.002 38.487 0.094 0.000 1.143 4 N HN 0.293 nan 8.380 nan 0.000 0.453 5 P HA 0.076 nan 4.420 nan 0.000 0.269 5 P C -0.579 176.824 177.300 0.173 0.000 1.209 5 P CA -0.065 63.155 63.100 0.199 0.000 0.776 5 P CB 0.661 32.434 31.700 0.123 0.000 0.876 6 V N 3.963 124.007 119.914 0.216 0.000 2.398 6 V HA 0.267 4.391 4.120 0.007 0.000 0.286 6 V C 0.099 176.262 176.094 0.115 0.000 1.026 6 V CA -0.543 61.822 62.300 0.108 0.000 0.868 6 V CB 1.912 33.746 31.823 0.018 0.000 0.982 6 V HN 0.206 nan 8.190 nan 0.000 0.443 7 V N 6.411 126.347 119.914 0.036 0.000 2.357 7 V HA 0.460 4.584 4.120 0.007 0.000 0.284 7 V C 0.017 176.022 176.094 -0.149 0.000 1.018 7 V CA -0.356 61.969 62.300 0.043 0.000 0.841 7 V CB 1.522 33.391 31.823 0.077 0.000 0.991 7 V HN 0.832 nan 8.190 nan 0.000 0.437 8 M N 5.144 124.551 119.600 -0.322 0.000 2.209 8 M HA 0.538 5.023 4.480 0.007 0.000 0.355 8 M C -0.908 174.995 176.300 -0.661 0.000 1.171 8 M CA -0.541 54.288 55.300 -0.786 0.000 1.069 8 M CB 1.841 33.591 32.600 -1.416 0.000 1.622 8 M HN 0.348 nan 8.290 nan 0.000 0.459 9 V N 3.002 122.651 119.914 -0.441 0.000 2.350 9 V HA 0.269 4.394 4.120 0.007 0.000 0.285 9 V C -0.289 175.968 176.094 0.272 0.000 1.014 9 V CA -0.904 61.316 62.300 -0.134 0.000 0.831 9 V CB 0.575 32.387 31.823 -0.020 0.000 1.000 9 V HN 0.915 nan 8.190 nan 0.000 0.433 10 H N 2.746 122.012 119.070 0.327 0.000 2.581 10 H HA 0.782 5.342 4.556 0.007 0.000 0.369 10 H C 0.528 176.039 175.328 0.305 0.000 1.351 10 H CA 0.183 56.453 56.048 0.370 0.000 1.434 10 H CB 0.793 30.681 29.762 0.211 0.000 1.558 10 H HN 0.638 nan 8.280 nan 0.000 0.608 11 G N -0.371 108.718 108.800 0.481 0.000 2.583 11 G HA2 0.389 4.353 3.960 0.007 0.000 0.280 11 G HA3 0.389 4.353 3.960 0.007 0.000 0.280 11 G C -0.328 174.767 174.900 0.325 0.000 1.376 11 G CA -1.205 44.067 45.100 0.288 0.000 1.043 11 G HN 0.735 nan 8.290 nan 0.000 0.538 12 I N 1.262 121.916 120.570 0.141 0.000 2.742 12 I HA 0.178 4.352 4.170 0.007 0.000 0.287 12 I C 1.577 177.759 176.117 0.108 0.000 1.186 12 I CA 1.704 63.062 61.300 0.096 0.000 1.417 12 I CB 0.339 38.350 38.000 0.019 0.000 1.377 12 I HN 0.897 nan 8.210 nan 0.000 0.556 13 G N 4.191 113.057 108.800 0.110 0.000 2.184 13 G HA2 -0.211 3.753 3.960 0.007 0.000 0.264 13 G HA3 -0.211 3.753 3.960 0.007 0.000 0.264 13 G C 0.566 175.478 174.900 0.020 0.000 0.975 13 G CA 0.056 45.196 45.100 0.066 0.000 0.642 13 G HN 0.966 nan 8.290 nan 0.000 0.536 14 G N -0.695 108.112 108.800 0.012 0.000 2.508 14 G HA2 0.883 4.848 3.960 0.007 0.000 0.278 14 G HA3 0.883 4.848 3.960 0.007 0.000 0.278 14 G C 0.069 174.533 174.900 -0.727 0.000 1.389 14 G CA 0.594 45.582 45.100 -0.187 0.000 1.050 14 G HN 1.758 nan 8.290 nan 0.000 0.522 15 A N -2.153 120.217 122.820 -0.751 0.000 2.601 15 A HA 0.597 4.921 4.320 0.007 0.000 0.291 15 A C 1.007 178.401 177.584 -0.317 0.000 1.075 15 A CA 0.566 52.208 52.037 -0.658 0.000 0.671 15 A CB 0.606 19.486 19.000 -0.201 0.000 1.277 15 A HN 1.567 nan 8.150 nan 0.000 0.417 16 S N -0.226 115.282 115.700 -0.320 0.000 2.400 16 S HA -0.147 4.327 4.470 0.007 0.000 0.232 16 S C 1.324 175.874 174.600 -0.084 0.000 1.025 16 S CA 2.139 60.242 58.200 -0.162 0.000 0.993 16 S CB -0.763 62.227 63.200 -0.350 0.000 0.808 16 S HN 0.695 nan 8.310 nan 0.000 0.478 17 F N 3.028 123.006 119.950 0.046 0.000 2.408 17 F HA 0.057 4.589 4.527 0.009 0.000 0.300 17 F C 2.114 177.922 175.800 0.014 0.000 1.090 17 F CA 0.173 58.195 58.000 0.037 0.000 1.427 17 F CB -1.165 37.840 39.000 0.008 0.000 1.070 17 F HN 0.192 nan 8.300 nan 0.000 0.549 18 N N -0.051 118.682 118.700 0.056 0.000 2.364 18 N HA -0.169 4.575 4.740 0.007 0.000 0.183 18 N C 1.194 176.458 175.510 -0.411 0.000 1.022 18 N CA 1.042 53.972 53.050 -0.199 0.000 0.883 18 N CB -0.595 37.632 38.487 -0.434 0.000 0.965 18 N HN 0.250 nan 8.380 nan 0.000 0.438 19 F N 0.337 120.264 119.950 -0.038 0.000 2.692 19 F HA 0.353 4.885 4.527 0.008 0.000 0.303 19 F C 1.862 177.660 175.800 -0.004 0.000 1.114 19 F CA -0.491 57.463 58.000 -0.077 0.000 1.361 19 F CB -0.314 38.640 39.000 -0.075 0.000 1.063 19 F HN -0.057 nan 8.300 nan 0.000 0.550 20 A N 0.578 123.513 122.820 0.191 0.000 1.917 20 A HA -0.150 4.174 4.320 0.007 0.000 0.219 20 A C 2.614 180.300 177.584 0.171 0.000 1.182 20 A CA 2.081 54.232 52.037 0.190 0.000 0.633 20 A CB -1.345 17.773 19.000 0.196 0.000 0.819 20 A HN 0.431 nan 8.150 nan 0.000 0.448 21 G N -0.290 108.634 108.800 0.206 0.000 2.402 21 G HA2 -0.143 3.821 3.960 0.007 0.000 0.216 21 G HA3 -0.143 3.821 3.960 0.007 0.000 0.216 21 G C 1.528 176.500 174.900 0.120 0.000 1.162 21 G CA 1.059 46.276 45.100 0.195 0.000 0.777 21 G HN 0.482 nan 8.290 nan 0.000 0.539 22 I N 0.258 120.866 120.570 0.063 0.000 2.315 22 I HA -0.119 4.055 4.170 0.007 0.000 0.248 22 I C 2.793 178.967 176.117 0.096 0.000 1.117 22 I CA 1.009 62.354 61.300 0.075 0.000 1.404 22 I CB -0.099 37.950 38.000 0.083 0.000 1.071 22 I HN 0.108 nan 8.210 nan 0.000 0.419 23 K N 0.420 120.876 120.400 0.093 0.000 2.026 23 K HA -0.118 4.206 4.320 0.007 0.000 0.208 23 K C 2.317 178.953 176.600 0.059 0.000 1.048 23 K CA 1.673 57.991 56.287 0.051 0.000 0.929 23 K CB -0.192 32.349 32.500 0.068 0.000 0.713 23 K HN 0.166 nan 8.250 nan 0.000 0.439 24 S N 0.515 116.271 115.700 0.093 0.000 2.383 24 S HA -0.191 4.283 4.470 0.007 0.000 0.229 24 S C 1.729 176.386 174.600 0.095 0.000 1.030 24 S CA 1.282 59.535 58.200 0.089 0.000 1.002 24 S CB -0.382 62.879 63.200 0.101 0.000 0.829 24 S HN 0.350 nan 8.310 nan 0.000 0.467 25 Y N 2.327 122.630 120.300 0.005 0.000 2.114 25 Y HA -0.069 4.485 4.550 0.007 0.000 0.284 25 Y C 1.867 177.760 175.900 -0.011 0.000 1.143 25 Y CA 1.282 59.378 58.100 -0.007 0.000 1.135 25 Y CB -0.564 37.873 38.460 -0.038 0.000 0.980 25 Y HN 0.126 nan 8.280 nan 0.000 0.499 26 L N -0.959 120.142 121.223 -0.203 0.000 2.083 26 L HA -0.222 4.122 4.340 0.007 0.000 0.209 26 L C 2.375 179.255 176.870 0.017 0.000 1.083 26 L CA 1.120 55.765 54.840 -0.324 0.000 0.752 26 L CB -0.778 40.975 42.059 -0.509 0.000 0.899 26 L HN 0.157 nan 8.230 nan 0.000 0.433 27 V N -0.910 119.023 119.914 0.031 0.000 2.343 27 V HA -0.265 3.859 4.120 0.007 0.000 0.247 27 V C 2.522 178.646 176.094 0.051 0.000 1.051 27 V CA 2.029 64.382 62.300 0.088 0.000 1.036 27 V CB -0.335 31.523 31.823 0.058 0.000 0.654 27 V HN 0.381 nan 8.190 nan 0.000 0.451 28 S N -0.716 114.974 115.700 -0.017 0.000 2.442 28 S HA -0.161 4.313 4.470 0.007 0.000 0.236 28 S C 1.750 176.322 174.600 -0.046 0.000 1.007 28 S CA 0.904 59.086 58.200 -0.030 0.000 0.965 28 S CB -0.214 62.963 63.200 -0.038 0.000 0.773 28 S HN 0.561 nan 8.310 nan 0.000 0.504 29 Q N -0.342 119.413 119.800 -0.075 0.000 2.320 29 Q HA 0.267 4.612 4.340 0.007 0.000 0.201 29 Q C 1.451 177.559 176.000 0.181 0.000 0.910 29 Q CA 0.605 56.419 55.803 0.018 0.000 0.946 29 Q CB 0.624 29.313 28.738 -0.082 0.000 1.062 29 Q HN 0.626 nan 8.270 nan 0.000 0.503 30 G N -0.757 108.140 108.800 0.161 0.000 2.316 30 G HA2 -0.170 3.794 3.960 0.007 0.000 0.203 30 G HA3 -0.170 3.794 3.960 0.007 0.000 0.203 30 G C -0.163 174.799 174.900 0.104 0.000 0.999 30 G CA -0.599 44.546 45.100 0.075 0.000 0.649 30 G HN 0.216 nan 8.290 nan 0.000 0.489 31 W N 2.316 123.660 121.300 0.074 0.000 2.193 31 W HA 0.496 5.160 4.660 0.006 0.000 0.338 31 W C 0.391 176.937 176.519 0.044 0.000 1.310 31 W CA 0.658 58.069 57.345 0.111 0.000 1.243 31 W CB 0.730 30.204 29.460 0.024 0.000 1.165 31 W HN 0.142 nan 8.180 nan 0.000 0.566 32 S N 2.805 118.629 115.700 0.207 0.000 2.505 32 S HA 0.024 4.498 4.470 0.007 0.000 0.276 32 S C 1.153 175.814 174.600 0.102 0.000 1.274 32 S CA -0.632 57.633 58.200 0.108 0.000 1.053 32 S CB 1.457 64.692 63.200 0.057 0.000 0.919 32 S HN 0.406 nan 8.310 nan 0.000 0.490 33 R N 3.199 123.733 120.500 0.055 0.000 2.117 33 R HA -0.162 4.182 4.340 0.007 0.000 0.243 33 R C 1.484 177.748 176.300 -0.059 0.000 1.143 33 R CA 2.215 58.322 56.100 0.012 0.000 0.968 33 R CB -0.507 29.795 30.300 0.005 0.000 0.863 33 R HN 0.805 nan 8.270 nan 0.000 0.444 34 D N -0.433 119.934 120.400 -0.056 0.000 2.371 34 D HA -0.121 4.523 4.640 0.007 0.000 0.221 34 D C 0.328 176.529 176.300 -0.166 0.000 0.986 34 D CA 0.739 54.665 54.000 -0.122 0.000 0.899 34 D CB 0.011 40.781 40.800 -0.050 0.000 0.902 34 D HN 0.333 nan 8.370 nan 0.000 0.530 35 K N 0.143 120.518 120.400 -0.043 0.000 2.455 35 K HA 0.291 4.615 4.320 0.007 0.000 0.206 35 K C 0.020 176.711 176.600 0.152 0.000 1.027 35 K CA -0.178 56.184 56.287 0.125 0.000 1.113 35 K CB 1.189 33.805 32.500 0.194 0.000 0.850 35 K HN 0.108 nan 8.250 nan 0.000 0.503 36 L N 1.670 122.840 121.223 -0.089 0.000 2.298 36 L HA 0.440 4.784 4.340 0.007 0.000 0.284 36 L C -0.990 175.775 176.870 -0.174 0.000 1.013 36 L CA -1.001 53.829 54.840 -0.018 0.000 0.824 36 L CB 0.564 42.610 42.059 -0.021 0.000 1.221 36 L HN -0.026 nan 8.230 nan 0.000 0.418 37 Y N 1.629 121.946 120.300 0.028 0.000 2.562 37 Y HA 0.791 5.346 4.550 0.009 0.000 0.343 37 Y C 0.094 176.018 175.900 0.039 0.000 1.025 37 Y CA -1.064 57.097 58.100 0.101 0.000 1.082 37 Y CB 2.241 40.808 38.460 0.178 0.000 1.264 37 Y HN 0.516 nan 8.280 nan 0.000 0.478 38 A N 1.357 124.292 122.820 0.191 0.000 2.402 38 A HA 0.610 4.934 4.320 0.007 0.000 0.291 38 A C -1.446 175.877 177.584 -0.434 0.000 1.051 38 A CA -0.694 51.257 52.037 -0.144 0.000 0.716 38 A CB 1.060 19.997 19.000 -0.105 0.000 1.223 38 A HN 0.618 nan 8.150 nan 0.000 0.425 39 V N 1.817 121.193 119.914 -0.897 0.000 2.953 39 V HA 0.408 4.532 4.120 0.007 0.000 0.304 39 V C -0.690 174.922 176.094 -0.804 0.000 1.073 39 V CA -0.146 61.320 62.300 -1.389 0.000 1.064 39 V CB 1.423 32.290 31.823 -1.594 0.000 1.047 39 V HN 0.842 nan 8.190 nan 0.000 0.478 40 D N 3.878 123.879 120.400 -0.666 0.000 2.549 40 D HA 0.328 4.973 4.640 0.007 0.000 0.251 40 D C -1.145 175.020 176.300 -0.225 0.000 1.153 40 D CA -0.001 53.838 54.000 -0.268 0.000 0.861 40 D CB 1.412 42.128 40.800 -0.140 0.000 1.207 40 D HN 0.311 nan 8.370 nan 0.000 0.543 41 F N 2.065 122.051 119.950 0.059 0.000 2.385 41 F HA 0.259 4.789 4.527 0.004 0.000 0.336 41 F C 1.554 177.287 175.800 -0.112 0.000 1.100 41 F CA -1.005 56.840 58.000 -0.258 0.000 1.116 41 F CB 0.747 39.510 39.000 -0.394 0.000 1.166 41 F HN 0.463 nan 8.300 nan 0.000 0.511 42 W N -0.335 121.110 121.300 0.241 0.000 2.996 42 W HA 0.128 4.791 4.660 0.004 0.000 0.270 42 W C -0.056 176.529 176.519 0.111 0.000 1.280 42 W CA -0.093 57.337 57.345 0.141 0.000 1.549 42 W CB -0.346 29.169 29.460 0.091 0.000 1.079 42 W HN 0.337 nan 8.180 nan 0.000 0.629 43 D N 2.943 123.182 120.400 -0.269 0.000 2.342 43 D HA 0.012 4.657 4.640 0.007 0.000 0.260 43 D C 1.138 177.421 176.300 -0.029 0.000 1.278 43 D CA 0.330 54.250 54.000 -0.133 0.000 0.910 43 D CB 1.098 41.605 40.800 -0.489 0.000 1.079 43 D HN -0.253 nan 8.370 nan 0.000 0.496 44 K N 1.917 122.362 120.400 0.076 0.000 2.555 44 K HA -0.037 4.287 4.320 0.007 0.000 0.193 44 K C 1.499 178.112 176.600 0.021 0.000 1.032 44 K CA 0.522 56.847 56.287 0.063 0.000 1.004 44 K CB -0.157 32.392 32.500 0.082 0.000 0.804 44 K HN 0.537 nan 8.250 nan 0.000 0.496 45 T N -4.104 110.442 114.554 -0.013 0.000 3.023 45 T HA 0.187 4.541 4.350 0.007 0.000 0.253 45 T C 1.288 175.936 174.700 -0.088 0.000 1.038 45 T CA 0.470 62.549 62.100 -0.035 0.000 0.962 45 T CB 0.295 69.149 68.868 -0.023 0.000 1.018 45 T HN 0.215 nan 8.240 nan 0.000 0.521 46 G N 2.670 111.382 108.800 -0.146 0.000 2.203 46 G HA2 -0.284 3.680 3.960 0.007 0.000 0.263 46 G HA3 -0.284 3.680 3.960 0.007 0.000 0.263 46 G C 0.256 174.978 174.900 -0.298 0.000 1.012 46 G CA 0.508 45.457 45.100 -0.251 0.000 0.749 46 G HN 1.237 nan 8.290 nan 0.000 0.512 47 T N -1.993 112.410 114.554 -0.252 0.000 2.932 47 T HA 0.279 4.633 4.350 0.007 0.000 0.312 47 T C 1.521 176.010 174.700 -0.352 0.000 1.071 47 T CA 0.356 62.316 62.100 -0.233 0.000 1.128 47 T CB 0.971 69.768 68.868 -0.117 0.000 0.984 47 T HN 0.098 nan 8.240 nan 0.000 0.549 48 N N 0.841 119.292 118.700 -0.414 0.000 2.166 48 N HA -0.117 4.628 4.740 0.007 0.000 0.186 48 N C 1.343 176.461 175.510 -0.654 0.000 1.019 48 N CA 1.128 53.754 53.050 -0.706 0.000 0.856 48 N CB -0.828 36.938 38.487 -1.201 0.000 0.993 48 N HN 0.802 nan 8.380 nan 0.000 0.426 49 Y N 2.004 121.996 120.300 -0.513 0.000 2.151 49 Y HA -0.193 4.363 4.550 0.010 0.000 0.284 49 Y C 1.827 177.663 175.900 -0.106 0.000 1.166 49 Y CA 1.661 59.630 58.100 -0.219 0.000 1.163 49 Y CB -0.253 38.137 38.460 -0.116 0.000 0.974 49 Y HN 0.084 nan 8.280 nan 0.000 0.511 50 N N -0.477 118.074 118.700 -0.247 0.000 2.368 50 N HA -0.089 4.655 4.740 0.007 0.000 0.178 50 N C 1.303 176.565 175.510 -0.413 0.000 1.021 50 N CA 0.992 53.856 53.050 -0.310 0.000 0.875 50 N CB -0.418 37.903 38.487 -0.277 0.000 1.020 50 N HN 0.340 nan 8.380 nan 0.000 0.433 51 N N 0.865 119.220 118.700 -0.574 0.000 2.270 51 N HA -0.029 4.715 4.740 0.007 0.000 0.181 51 N C 1.770 177.074 175.510 -0.343 0.000 1.016 51 N CA 0.840 53.423 53.050 -0.779 0.000 0.870 51 N CB -0.626 37.000 38.487 -1.435 0.000 0.979 51 N HN 0.250 nan 8.380 nan 0.000 0.431 52 G N 1.834 110.542 108.800 -0.155 0.000 2.480 52 G HA2 -0.183 3.781 3.960 0.007 0.000 0.216 52 G HA3 -0.183 3.781 3.960 0.007 0.000 0.216 52 G C -0.717 174.251 174.900 0.113 0.000 1.200 52 G CA 0.649 45.847 45.100 0.163 0.000 0.782 52 G HN 0.331 nan 8.290 nan 0.000 0.554 53 P HA -0.035 nan 4.420 nan 0.000 0.215 53 P C 2.162 179.508 177.300 0.077 0.000 1.153 53 P CA 0.842 63.986 63.100 0.074 0.000 0.853 53 P CB -0.089 31.633 31.700 0.037 0.000 0.788 54 V N -0.474 119.494 119.914 0.091 0.000 2.343 54 V HA -0.221 3.903 4.120 0.007 0.000 0.247 54 V C 2.362 178.525 176.094 0.116 0.000 1.051 54 V CA 1.622 64.016 62.300 0.156 0.000 1.036 54 V CB -1.228 30.716 31.823 0.202 0.000 0.654 54 V HN 0.070 nan 8.190 nan 0.000 0.451 55 L N 0.169 121.447 121.223 0.093 0.000 2.056 55 L HA -0.112 4.233 4.340 0.007 0.000 0.207 55 L C 2.648 179.339 176.870 -0.298 0.000 1.078 55 L CA 2.375 57.168 54.840 -0.078 0.000 0.749 55 L CB -0.827 41.167 42.059 -0.107 0.000 0.901 55 L HN 0.348 nan 8.230 nan 0.000 0.433 56 S N -0.535 114.983 115.700 -0.304 0.000 2.359 56 S HA -0.225 4.249 4.470 0.007 0.000 0.224 56 S C 2.205 176.783 174.600 -0.035 0.000 1.035 56 S CA 1.463 59.539 58.200 -0.205 0.000 1.018 56 S CB -0.250 63.021 63.200 0.118 0.000 0.876 56 S HN 0.557 nan 8.310 nan 0.000 0.448 57 R N -0.892 119.623 120.500 0.025 0.000 2.092 57 R HA -0.022 4.322 4.340 0.007 0.000 0.231 57 R C 2.130 178.450 176.300 0.033 0.000 1.119 57 R CA 1.532 57.659 56.100 0.045 0.000 0.970 57 R CB -0.572 29.775 30.300 0.077 0.000 0.864 57 R HN 0.524 nan 8.270 nan 0.000 0.440 58 F N 1.172 121.060 119.950 -0.102 0.000 2.102 58 F HA -0.201 4.330 4.527 0.006 0.000 0.298 58 F C 2.115 177.811 175.800 -0.173 0.000 1.105 58 F CA 1.275 59.197 58.000 -0.131 0.000 1.239 58 F CB -0.238 38.664 39.000 -0.163 0.000 0.991 58 F HN -0.290 nan 8.300 nan 0.000 0.474 59 V N 0.105 119.967 119.914 -0.087 0.000 2.343 59 V HA -0.316 3.808 4.120 0.007 0.000 0.247 59 V C 2.328 178.321 176.094 -0.167 0.000 1.051 59 V CA 2.093 64.301 62.300 -0.154 0.000 1.036 59 V CB -0.799 30.986 31.823 -0.063 0.000 0.654 59 V HN 0.349 nan 8.190 nan 0.000 0.451 60 Q N 0.784 120.528 119.800 -0.094 0.000 2.124 60 Q HA -0.227 4.117 4.340 0.007 0.000 0.202 60 Q C 2.210 178.125 176.000 -0.142 0.000 0.977 60 Q CA 2.137 57.897 55.803 -0.073 0.000 0.850 60 Q CB -0.454 28.272 28.738 -0.020 0.000 0.901 60 Q HN 0.644 nan 8.270 nan 0.000 0.429 61 K N -0.903 119.375 120.400 -0.204 0.000 2.026 61 K HA -0.119 4.205 4.320 0.007 0.000 0.208 61 K C 1.844 178.241 176.600 -0.339 0.000 1.048 61 K CA 1.547 57.688 56.287 -0.245 0.000 0.929 61 K CB -0.147 32.183 32.500 -0.284 0.000 0.713 61 K HN 0.156 nan 8.250 nan 0.000 0.439 62 V N 1.934 121.524 119.914 -0.540 0.000 2.343 62 V HA -0.260 3.864 4.120 0.007 0.000 0.247 62 V C 2.363 178.237 176.094 -0.367 0.000 1.051 62 V CA 1.674 63.566 62.300 -0.680 0.000 1.036 62 V CB -0.359 30.896 31.823 -0.946 0.000 0.654 62 V HN 0.339 nan 8.190 nan 0.000 0.451 63 L N -0.342 120.733 121.223 -0.245 0.000 2.046 63 L HA -0.175 4.169 4.340 0.007 0.000 0.208 63 L C 2.374 179.183 176.870 -0.101 0.000 1.077 63 L CA 1.539 56.298 54.840 -0.135 0.000 0.747 63 L CB -0.763 41.245 42.059 -0.085 0.000 0.896 63 L HN 0.342 nan 8.230 nan 0.000 0.432 64 D N 0.043 120.379 120.400 -0.107 0.000 2.117 64 D HA -0.164 4.480 4.640 0.007 0.000 0.197 64 D C 2.125 178.388 176.300 -0.061 0.000 0.987 64 D CA 1.169 55.126 54.000 -0.072 0.000 0.829 64 D CB -0.042 40.718 40.800 -0.067 0.000 0.961 64 D HN 0.428 nan 8.370 nan 0.000 0.460 65 E N -0.100 120.051 120.200 -0.081 0.000 2.072 65 E HA -0.096 4.258 4.350 0.007 0.000 0.190 65 E C 2.124 178.718 176.600 -0.010 0.000 0.982 65 E CA 1.481 57.858 56.400 -0.038 0.000 0.803 65 E CB -0.100 29.584 29.700 -0.026 0.000 0.755 65 E HN 0.363 nan 8.360 nan 0.000 0.453 66 T N -2.789 111.751 114.554 -0.023 0.000 3.014 66 T HA 0.161 4.515 4.350 0.007 0.000 0.263 66 T C 1.706 176.404 174.700 -0.003 0.000 1.078 66 T CA 0.661 62.767 62.100 0.011 0.000 1.135 66 T CB 0.308 69.189 68.868 0.021 0.000 0.895 66 T HN 0.313 nan 8.240 nan 0.000 0.480 67 G N 1.484 110.271 108.800 -0.022 0.000 2.159 67 G HA2 -0.054 3.911 3.960 0.007 0.000 0.256 67 G HA3 -0.054 3.911 3.960 0.007 0.000 0.256 67 G C 0.331 175.221 174.900 -0.016 0.000 0.977 67 G CA 0.073 45.163 45.100 -0.018 0.000 0.652 67 G HN 1.175 nan 8.290 nan 0.000 0.531 68 A N -0.321 122.488 122.820 -0.018 0.000 2.366 68 A HA 0.700 5.024 4.320 0.007 0.000 0.249 68 A C 1.319 178.893 177.584 -0.016 0.000 1.084 68 A CA 1.211 53.241 52.037 -0.011 0.000 0.794 68 A CB 0.481 19.478 19.000 -0.005 0.000 1.034 68 A HN 0.465 nan 8.150 nan 0.000 0.491 69 K N -0.276 120.119 120.400 -0.009 0.000 2.166 69 K HA 0.061 4.385 4.320 0.007 0.000 0.201 69 K C 0.075 176.670 176.600 -0.008 0.000 1.052 69 K CA 1.042 57.324 56.287 -0.009 0.000 0.969 69 K CB -0.038 32.458 32.500 -0.007 0.000 0.761 69 K HN 0.679 nan 8.250 nan 0.000 0.459 70 K N 0.266 120.665 120.400 -0.003 0.000 2.509 70 K HA 0.277 4.601 4.320 0.007 0.000 0.266 70 K C -1.189 175.416 176.600 0.008 0.000 0.987 70 K CA -0.945 55.343 56.287 0.002 0.000 0.868 70 K CB 2.532 35.032 32.500 0.000 0.000 1.421 70 K HN -0.066 nan 8.250 nan 0.000 0.444 71 V N -2.200 117.723 119.914 0.014 0.000 3.019 71 V HA 0.604 4.728 4.120 0.007 0.000 0.317 71 V C -0.943 175.167 176.094 0.026 0.000 1.094 71 V CA -0.777 61.535 62.300 0.020 0.000 1.000 71 V CB 1.920 33.745 31.823 0.003 0.000 1.060 71 V HN 0.594 nan 8.190 nan 0.000 0.443 72 D N 1.016 121.437 120.400 0.034 0.000 2.228 72 D HA 0.717 5.361 4.640 0.007 0.000 0.247 72 D C -0.685 175.614 176.300 -0.002 0.000 0.995 72 D CA -0.048 53.961 54.000 0.014 0.000 0.903 72 D CB 2.272 43.094 40.800 0.037 0.000 1.205 72 D HN 0.638 nan 8.370 nan 0.000 0.459 73 I N 0.742 121.298 120.570 -0.024 0.000 2.545 73 I HA 0.320 4.495 4.170 0.007 0.000 0.292 73 I C -0.794 175.291 176.117 -0.053 0.000 1.040 73 I CA -0.991 60.288 61.300 -0.034 0.000 1.068 73 I CB 2.411 40.418 38.000 0.011 0.000 1.251 73 I HN -0.098 nan 8.210 nan 0.000 0.424 74 V N 5.027 124.878 119.914 -0.106 0.000 2.407 74 V HA 0.727 4.852 4.120 0.007 0.000 0.291 74 V C -0.079 175.983 176.094 -0.053 0.000 1.018 74 V CA -0.398 61.854 62.300 -0.080 0.000 0.842 74 V CB 1.437 33.177 31.823 -0.139 0.000 0.996 74 V HN 0.819 nan 8.190 nan 0.000 0.426 75 A N 3.491 126.369 122.820 0.096 0.000 2.374 75 A HA 0.858 5.182 4.320 0.007 0.000 0.317 75 A C -1.248 176.523 177.584 0.312 0.000 1.094 75 A CA -0.550 51.607 52.037 0.200 0.000 0.765 75 A CB 1.465 20.550 19.000 0.142 0.000 1.268 75 A HN 0.972 nan 8.150 nan 0.000 0.438 76 H N 0.945 120.167 119.070 0.252 0.000 2.538 76 H HA 0.645 5.205 4.556 0.007 0.000 0.353 76 H C 0.725 176.136 175.328 0.140 0.000 1.109 76 H CA 0.850 56.975 56.048 0.128 0.000 1.192 76 H CB 1.601 31.364 29.762 0.001 0.000 1.555 76 H HN 1.150 nan 8.280 nan 0.000 0.518 77 S N 2.618 118.157 115.700 -0.267 0.000 4.054 77 S HA -0.375 4.099 4.470 0.007 0.000 0.618 77 S C 1.580 176.165 174.600 -0.026 0.000 2.026 77 S CA 1.812 59.936 58.200 -0.127 0.000 4.205 77 S CB -1.113 61.998 63.200 -0.149 0.000 0.233 77 S HN 0.864 nan 8.310 nan 0.000 0.612 78 M N 2.342 121.928 119.600 -0.023 0.000 2.446 78 M HA 0.119 4.603 4.480 0.007 0.000 0.263 78 M C 1.793 178.086 176.300 -0.011 0.000 1.066 78 M CA 2.382 57.661 55.300 -0.035 0.000 1.087 78 M CB -1.111 31.451 32.600 -0.064 0.000 1.406 78 M HN 0.598 nan 8.290 nan 0.000 0.459 79 G N -0.986 107.851 108.800 0.062 0.000 2.462 79 G HA2 -0.159 3.805 3.960 0.007 0.000 0.220 79 G HA3 -0.159 3.805 3.960 0.007 0.000 0.220 79 G C 1.479 176.438 174.900 0.099 0.000 1.121 79 G CA 0.736 45.907 45.100 0.117 0.000 0.758 79 G HN 0.612 nan 8.290 nan 0.000 0.559 80 G N 0.990 109.841 108.800 0.085 0.000 2.402 80 G HA2 0.086 4.051 3.960 0.007 0.000 0.216 80 G HA3 0.086 4.051 3.960 0.007 0.000 0.216 80 G C 2.037 176.981 174.900 0.073 0.000 1.162 80 G CA 1.404 46.559 45.100 0.090 0.000 0.777 80 G HN 0.591 nan 8.290 nan 0.000 0.539 81 A N 1.411 124.247 122.820 0.027 0.000 1.902 81 A HA -0.092 4.232 4.320 0.007 0.000 0.217 81 A C 2.281 179.890 177.584 0.042 0.000 1.181 81 A CA 1.886 53.931 52.037 0.014 0.000 0.623 81 A CB -0.453 18.524 19.000 -0.039 0.000 0.818 81 A HN 0.341 nan 8.150 nan 0.000 0.443 82 N N -0.123 118.575 118.700 -0.003 0.000 2.120 82 N HA -0.107 4.638 4.740 0.007 0.000 0.188 82 N C 1.717 177.323 175.510 0.160 0.000 1.024 82 N CA 1.913 54.959 53.050 -0.005 0.000 0.852 82 N CB -0.914 37.470 38.487 -0.173 0.000 1.003 82 N HN 0.488 nan 8.380 nan 0.000 0.424 83 T N 1.891 116.544 114.554 0.165 0.000 2.708 83 T HA 0.005 4.359 4.350 0.007 0.000 0.266 83 T C 2.153 177.011 174.700 0.263 0.000 1.037 83 T CA 0.663 62.906 62.100 0.238 0.000 1.146 83 T CB -0.248 68.734 68.868 0.189 0.000 0.865 83 T HN 0.128 nan 8.240 nan 0.000 0.435 84 L N -0.355 120.991 121.223 0.204 0.000 2.083 84 L HA -0.077 4.267 4.340 0.007 0.000 0.209 84 L C 2.343 179.311 176.870 0.164 0.000 1.083 84 L CA 1.330 56.272 54.840 0.170 0.000 0.752 84 L CB -0.528 41.599 42.059 0.113 0.000 0.899 84 L HN 0.284 nan 8.230 nan 0.000 0.433 85 Y N -0.486 119.857 120.300 0.071 0.000 2.200 85 Y HA -0.355 4.199 4.550 0.005 0.000 0.290 85 Y C 2.649 178.611 175.900 0.103 0.000 1.137 85 Y CA 1.620 59.756 58.100 0.060 0.000 1.163 85 Y CB -0.454 38.028 38.460 0.037 0.000 0.988 85 Y HN 0.188 nan 8.280 nan 0.000 0.518 86 Y N 0.504 120.855 120.300 0.085 0.000 2.165 86 Y HA -0.270 4.282 4.550 0.004 0.000 0.286 86 Y C 2.004 177.873 175.900 -0.052 0.000 1.155 86 Y CA 1.906 60.008 58.100 0.003 0.000 1.164 86 Y CB -0.762 37.745 38.460 0.079 0.000 0.978 86 Y HN 0.222 nan 8.280 nan 0.000 0.513 87 I N 0.006 120.457 120.570 -0.198 0.000 2.286 87 I HA -0.222 3.952 4.170 0.007 0.000 0.245 87 I C 2.598 178.602 176.117 -0.188 0.000 1.104 87 I CA 1.520 62.657 61.300 -0.271 0.000 1.397 87 I CB -0.371 37.586 38.000 -0.072 0.000 1.072 87 I HN 0.132 nan 8.210 nan 0.000 0.417 88 K N 1.146 121.467 120.400 -0.133 0.000 2.021 88 K HA -0.092 4.232 4.320 0.007 0.000 0.205 88 K C 1.531 178.015 176.600 -0.192 0.000 1.047 88 K CA 1.758 57.969 56.287 -0.126 0.000 0.943 88 K CB 0.084 32.542 32.500 -0.069 0.000 0.725 88 K HN 0.224 nan 8.250 nan 0.000 0.439 89 N N -0.321 118.171 118.700 -0.345 0.000 2.356 89 N HA 0.138 4.883 4.740 0.007 0.000 0.178 89 N C 0.452 175.766 175.510 -0.326 0.000 1.075 89 N CA 0.166 52.978 53.050 -0.397 0.000 0.889 89 N CB 0.470 38.536 38.487 -0.702 0.000 0.999 89 N HN 0.049 nan 8.380 nan 0.000 0.464 90 L N -0.182 120.858 121.223 -0.304 0.000 2.783 90 L HA 0.291 4.636 4.340 0.007 0.000 0.205 90 L C 0.498 177.283 176.870 -0.142 0.000 1.985 90 L CA -0.557 54.198 54.840 -0.141 0.000 2.546 90 L CB 0.137 42.212 42.059 0.026 0.000 2.829 90 L HN 0.105 nan 8.230 nan 0.000 0.614 91 D N -0.527 119.819 120.400 -0.089 0.000 2.388 91 D HA 0.027 4.671 4.640 0.007 0.000 0.221 91 D C 1.181 177.294 176.300 -0.312 0.000 1.133 91 D CA 0.232 54.159 54.000 -0.121 0.000 0.831 91 D CB 0.341 41.146 40.800 0.008 0.000 0.962 91 D HN 0.569 nan 8.370 nan 0.000 0.502 92 G N 0.684 108.983 108.800 -0.835 0.000 2.650 92 G HA2 -0.023 3.942 3.960 0.007 0.000 0.214 92 G HA3 -0.023 3.942 3.960 0.007 0.000 0.214 92 G C 1.531 176.138 174.900 -0.488 0.000 1.136 92 G CA 0.334 44.721 45.100 -1.188 0.000 0.789 92 G HN 0.380 nan 8.290 nan 0.000 0.536 93 G N 1.626 110.233 108.800 -0.322 0.000 2.517 93 G HA2 -0.276 3.688 3.960 0.007 0.000 0.222 93 G HA3 -0.276 3.688 3.960 0.007 0.000 0.222 93 G C 1.369 176.201 174.900 -0.113 0.000 1.109 93 G CA 1.319 46.316 45.100 -0.171 0.000 0.746 93 G HN 0.638 nan 8.290 nan 0.000 0.576 94 N N -1.171 117.464 118.700 -0.107 0.000 2.238 94 N HA 0.131 4.876 4.740 0.007 0.000 0.235 94 N C 0.835 176.317 175.510 -0.048 0.000 1.209 94 N CA -0.182 52.830 53.050 -0.063 0.000 0.879 94 N CB 0.310 38.770 38.487 -0.047 0.000 1.136 94 N HN 0.230 nan 8.380 nan 0.000 0.517 95 K N -0.016 120.350 120.400 -0.057 0.000 2.402 95 K HA 0.284 4.609 4.320 0.007 0.000 0.204 95 K C -0.507 176.101 176.600 0.014 0.000 1.056 95 K CA -0.004 56.279 56.287 -0.007 0.000 1.069 95 K CB 1.790 34.316 32.500 0.043 0.000 0.888 95 K HN -0.060 nan 8.250 nan 0.000 0.546 96 V N 0.573 120.476 119.914 -0.019 0.000 2.604 96 V HA 0.405 4.530 4.120 0.007 0.000 0.305 96 V C 0.273 176.338 176.094 -0.049 0.000 1.043 96 V CA -0.474 61.818 62.300 -0.014 0.000 0.888 96 V CB 1.591 33.404 31.823 -0.016 0.000 0.995 96 V HN 0.169 nan 8.190 nan 0.000 0.429 97 A N 3.799 126.591 122.820 -0.046 0.000 2.010 97 A HA 0.390 4.714 4.320 0.007 0.000 0.210 97 A C 0.693 178.218 177.584 -0.099 0.000 1.479 97 A CA 0.218 52.223 52.037 -0.053 0.000 0.748 97 A CB 0.144 19.135 19.000 -0.015 0.000 1.125 97 A HN 0.686 nan 8.150 nan 0.000 0.522 98 N N -0.058 118.591 118.700 -0.085 0.000 2.362 98 N HA 0.525 5.270 4.740 0.007 0.000 0.298 98 N C -1.610 173.810 175.510 -0.150 0.000 1.048 98 N CA -0.075 52.906 53.050 -0.116 0.000 0.858 98 N CB 2.339 40.805 38.487 -0.036 0.000 1.218 98 N HN 0.051 nan 8.380 nan 0.000 0.488 99 V N 1.915 121.680 119.914 -0.247 0.000 2.540 99 V HA 0.458 4.582 4.120 0.007 0.000 0.302 99 V C -0.278 175.781 176.094 -0.058 0.000 1.035 99 V CA -0.727 61.461 62.300 -0.187 0.000 0.873 99 V CB 2.132 33.743 31.823 -0.352 0.000 0.992 99 V HN 0.321 nan 8.190 nan 0.000 0.428 100 V N 3.898 123.812 119.914 0.000 0.000 2.483 100 V HA 0.590 4.714 4.120 0.007 0.000 0.297 100 V C 0.125 176.263 176.094 0.074 0.000 1.027 100 V CA -0.445 61.877 62.300 0.038 0.000 0.855 100 V CB 2.216 34.041 31.823 0.004 0.000 0.995 100 V HN 1.014 nan 8.190 nan 0.000 0.424 101 T N 3.417 118.038 114.554 0.111 0.000 2.888 101 T HA 0.827 5.181 4.350 0.007 0.000 0.284 101 T C -0.761 174.014 174.700 0.125 0.000 1.017 101 T CA -0.716 61.462 62.100 0.129 0.000 1.022 101 T CB 1.544 70.496 68.868 0.140 0.000 1.013 101 T HN 0.365 nan 8.240 nan 0.000 0.465 102 L N 2.443 123.755 121.223 0.149 0.000 2.345 102 L HA 0.605 4.950 4.340 0.007 0.000 0.274 102 L C 1.174 178.141 176.870 0.162 0.000 0.999 102 L CA -0.935 53.992 54.840 0.144 0.000 0.849 102 L CB 1.218 43.364 42.059 0.144 0.000 1.220 102 L HN 1.170 nan 8.230 nan 0.000 0.422 103 G N 2.224 111.118 108.800 0.157 0.000 2.341 103 G HA2 -0.228 3.736 3.960 0.007 0.000 0.292 103 G HA3 -0.228 3.736 3.960 0.007 0.000 0.292 103 G C 0.556 175.530 174.900 0.124 0.000 1.021 103 G CA 0.213 45.419 45.100 0.176 0.000 0.905 103 G HN 0.920 nan 8.290 nan 0.000 0.508 104 G N -0.732 108.124 108.800 0.093 0.000 2.398 104 G HA2 0.616 4.580 3.960 0.007 0.000 0.246 104 G HA3 0.616 4.580 3.960 0.007 0.000 0.246 104 G C 0.730 175.624 174.900 -0.010 0.000 1.289 104 G CA 0.412 45.540 45.100 0.047 0.000 0.869 104 G HN 1.584 nan 8.290 nan 0.000 0.543 105 A N 2.951 125.752 122.820 -0.031 0.000 3.117 105 A HA 0.193 4.517 4.320 0.007 0.000 0.255 105 A C 1.657 179.198 177.584 -0.071 0.000 1.583 105 A CA -0.522 51.474 52.037 -0.068 0.000 1.234 105 A CB -0.452 18.505 19.000 -0.072 0.000 1.076 105 A HN 0.630 nan 8.150 nan 0.000 0.653 106 N N 1.266 119.922 118.700 -0.073 0.000 2.094 106 N HA -0.186 4.559 4.740 0.007 0.000 0.191 106 N C 1.451 176.903 175.510 -0.098 0.000 1.023 106 N CA 1.339 54.348 53.050 -0.067 0.000 0.857 106 N CB -0.223 38.224 38.487 -0.067 0.000 1.013 106 N HN 0.637 nan 8.380 nan 0.000 0.426 107 R N 0.682 121.083 120.500 -0.165 0.000 2.328 107 R HA 0.086 4.431 4.340 0.007 0.000 0.207 107 R C 1.806 178.048 176.300 -0.096 0.000 1.056 107 R CA 0.196 56.193 56.100 -0.172 0.000 1.016 107 R CB -0.218 29.889 30.300 -0.322 0.000 0.872 107 R HN 0.280 nan 8.270 nan 0.000 0.471 108 L N -0.375 120.801 121.223 -0.077 0.000 2.376 108 L HA -0.095 4.249 4.340 0.007 0.000 0.219 108 L C 1.510 178.360 176.870 -0.033 0.000 1.133 108 L CA 1.014 55.823 54.840 -0.053 0.000 0.816 108 L CB -0.146 41.877 42.059 -0.061 0.000 0.933 108 L HN 0.170 nan 8.230 nan 0.000 0.449 109 T N -2.935 111.607 114.554 -0.021 0.000 3.114 109 T HA 0.067 4.421 4.350 0.007 0.000 0.240 109 T C 0.666 175.374 174.700 0.014 0.000 0.983 109 T CA 0.561 62.675 62.100 0.024 0.000 1.151 109 T CB 0.713 69.621 68.868 0.067 0.000 0.974 109 T HN 0.191 nan 8.240 nan 0.000 0.442 110 T N -0.787 113.754 114.554 -0.022 0.000 2.830 110 T HA 0.521 4.875 4.350 0.007 0.000 0.322 110 T C -0.013 174.634 174.700 -0.088 0.000 1.501 110 T CA -0.027 62.047 62.100 -0.042 0.000 1.036 110 T CB 1.442 70.289 68.868 -0.036 0.000 1.379 110 T HN 0.114 nan 8.240 nan 0.000 0.493 111 G N 1.764 110.510 108.800 -0.091 0.000 3.126 111 G HA2 0.290 4.254 3.960 0.007 0.000 0.224 111 G HA3 0.290 4.254 3.960 0.007 0.000 0.224 111 G C 0.119 174.944 174.900 -0.125 0.000 1.142 111 G CA -0.124 44.901 45.100 -0.124 0.000 0.759 111 G HN 0.574 nan 8.290 nan 0.000 0.550 112 K N 0.372 120.696 120.400 -0.126 0.000 2.203 112 K HA 0.609 4.933 4.320 0.007 0.000 0.251 112 K C -0.499 175.938 176.600 -0.271 0.000 0.944 112 K CA -0.785 55.411 56.287 -0.152 0.000 0.829 112 K CB 2.357 34.797 32.500 -0.101 0.000 1.125 112 K HN -0.014 nan 8.250 nan 0.000 0.430 113 A N 4.130 126.741 122.820 -0.348 0.000 2.671 113 A HA 0.188 4.512 4.320 0.007 0.000 0.306 113 A C 0.109 177.440 177.584 -0.420 0.000 1.473 113 A CA -0.420 51.177 52.037 -0.734 0.000 1.155 113 A CB -0.850 17.827 19.000 -0.537 0.000 1.123 113 A HN 0.653 nan 8.150 nan 0.000 0.545 114 L N 4.388 125.425 121.223 -0.310 0.000 2.584 114 L HA 0.063 4.407 4.340 0.007 0.000 0.272 114 L C -0.815 176.147 176.870 0.154 0.000 1.195 114 L CA -1.043 53.785 54.840 -0.021 0.000 0.920 114 L CB 0.527 42.600 42.059 0.025 0.000 1.173 114 L HN 0.540 nan 8.230 nan 0.000 0.489 115 P HA -0.040 nan 4.420 nan 0.000 0.223 115 P C 0.784 178.127 177.300 0.072 0.000 1.151 115 P CA 1.232 64.394 63.100 0.104 0.000 0.787 115 P CB 0.432 32.162 31.700 0.050 0.000 0.788 116 G N -0.395 108.429 108.800 0.041 0.000 2.610 116 G HA2 -0.144 3.820 3.960 0.007 0.000 0.304 116 G HA3 -0.144 3.820 3.960 0.007 0.000 0.304 116 G C 0.353 175.243 174.900 -0.017 0.000 1.309 116 G CA 0.161 45.260 45.100 -0.002 0.000 0.906 116 G HN 0.264 nan 8.290 nan 0.000 0.521 117 T N -2.915 111.619 114.554 -0.034 0.000 3.129 117 T HA 0.433 4.788 4.350 0.007 0.000 0.267 117 T C 0.155 174.841 174.700 -0.023 0.000 1.018 117 T CA 1.022 63.104 62.100 -0.031 0.000 0.903 117 T CB 0.583 69.425 68.868 -0.043 0.000 1.067 117 T HN 0.694 nan 8.240 nan 0.000 0.549 118 D N 2.934 123.322 120.400 -0.019 0.000 2.473 118 D HA 0.302 4.946 4.640 0.007 0.000 0.226 118 D C -1.190 175.106 176.300 -0.007 0.000 1.089 118 D CA -2.619 51.373 54.000 -0.014 0.000 0.883 118 D CB 1.851 42.642 40.800 -0.016 0.000 1.029 118 D HN -0.004 nan 8.370 nan 0.000 0.517 119 P HA -0.137 nan 4.420 nan 0.000 0.221 119 P C 0.757 178.057 177.300 0.000 0.000 1.145 119 P CA 0.626 63.725 63.100 -0.001 0.000 0.795 119 P CB 0.495 32.194 31.700 -0.002 0.000 0.775 120 N N -0.361 118.338 118.700 -0.002 0.000 2.459 120 N HA -0.075 4.669 4.740 0.007 0.000 0.181 120 N C 0.854 176.365 175.510 0.001 0.000 1.046 120 N CA 0.730 53.779 53.050 -0.001 0.000 0.904 120 N CB 0.185 38.671 38.487 -0.003 0.000 0.964 120 N HN 0.384 nan 8.380 nan 0.000 0.444 121 Q N 0.674 120.475 119.800 0.001 0.000 2.567 121 Q HA 0.139 4.483 4.340 0.007 0.000 0.233 121 Q C -1.521 174.482 176.000 0.004 0.000 0.833 121 Q CA -0.460 55.345 55.803 0.002 0.000 0.844 121 Q CB 0.961 29.698 28.738 -0.002 0.000 1.423 121 Q HN -0.092 nan 8.270 nan 0.000 0.442 122 K N 3.370 123.779 120.400 0.015 0.000 2.326 122 K HA 0.295 4.619 4.320 0.007 0.000 0.275 122 K C 0.138 176.753 176.600 0.025 0.000 1.018 122 K CA -0.169 56.136 56.287 0.029 0.000 0.962 122 K CB 0.838 33.366 32.500 0.046 0.000 0.953 122 K HN 0.542 nan 8.250 nan 0.000 0.475 123 I N 4.011 124.599 120.570 0.030 0.000 2.683 123 I HA -0.053 4.122 4.170 0.007 0.000 0.286 123 I C 0.228 176.317 176.117 -0.047 0.000 1.175 123 I CA 0.148 61.411 61.300 -0.061 0.000 1.429 123 I CB 0.106 38.044 38.000 -0.103 0.000 1.371 123 I HN 0.274 nan 8.210 nan 0.000 0.569 124 L N 7.142 128.270 121.223 -0.158 0.000 2.309 124 L HA 0.452 4.796 4.340 0.007 0.000 0.282 124 L C -0.998 175.743 176.870 -0.215 0.000 1.036 124 L CA -0.680 54.130 54.840 -0.051 0.000 0.806 124 L CB 0.992 43.044 42.059 -0.011 0.000 1.220 124 L HN 0.411 nan 8.230 nan 0.000 0.429 125 Y N 0.218 120.534 120.300 0.026 0.000 2.446 125 Y HA 0.508 5.062 4.550 0.007 0.000 0.345 125 Y C 0.017 175.936 175.900 0.032 0.000 0.984 125 Y CA -0.817 57.300 58.100 0.030 0.000 1.058 125 Y CB 2.481 40.959 38.460 0.029 0.000 1.220 125 Y HN 0.352 nan 8.280 nan 0.000 0.455 126 T N 1.519 116.183 114.554 0.183 0.000 2.965 126 T HA 0.282 4.636 4.350 0.007 0.000 0.306 126 T C -0.878 173.898 174.700 0.127 0.000 0.991 126 T CA -0.810 61.361 62.100 0.117 0.000 1.001 126 T CB 1.069 69.973 68.868 0.059 0.000 0.984 126 T HN 0.494 nan 8.240 nan 0.000 0.446 127 S N 4.029 119.811 115.700 0.138 0.000 2.448 127 S HA 0.625 5.099 4.470 0.007 0.000 0.320 127 S C -0.207 174.469 174.600 0.127 0.000 1.071 127 S CA -0.707 57.599 58.200 0.176 0.000 1.113 127 S CB -0.180 63.158 63.200 0.230 0.000 0.972 127 S HN 0.570 nan 8.310 nan 0.000 0.465 128 I N 6.569 127.185 120.570 0.077 0.000 2.359 128 I HA 0.486 4.660 4.170 0.007 0.000 0.294 128 I C -0.856 175.282 176.117 0.035 0.000 0.987 128 I CA -0.895 60.362 61.300 -0.072 0.000 1.225 128 I CB 1.027 38.992 38.000 -0.059 0.000 1.366 128 I HN 0.700 nan 8.210 nan 0.000 0.466 129 Y N 2.815 123.101 120.300 -0.023 0.000 2.571 129 Y HA 0.688 5.242 4.550 0.007 0.000 0.341 129 Y C -0.673 175.192 175.900 -0.059 0.000 1.076 129 Y CA -1.252 56.837 58.100 -0.019 0.000 1.029 129 Y CB 1.347 39.802 38.460 -0.008 0.000 1.308 129 Y HN 0.388 nan 8.280 nan 0.000 0.461 130 S N 0.503 116.276 115.700 0.122 0.000 2.472 130 S HA 0.367 4.842 4.470 0.007 0.000 0.303 130 S C 0.738 175.378 174.600 0.068 0.000 1.099 130 S CA -0.087 58.120 58.200 0.012 0.000 1.077 130 S CB 1.064 64.273 63.200 0.015 0.000 1.031 130 S HN 1.051 nan 8.310 nan 0.000 0.487 131 S N 3.558 119.259 115.700 0.002 0.000 2.507 131 S HA 0.019 4.493 4.470 0.007 0.000 0.235 131 S C 1.375 176.035 174.600 0.099 0.000 0.988 131 S CA 0.611 58.865 58.200 0.091 0.000 0.944 131 S CB -0.291 63.018 63.200 0.181 0.000 0.762 131 S HN 0.891 nan 8.310 nan 0.000 0.526 132 A N 0.856 123.727 122.820 0.086 0.000 2.308 132 A HA 0.236 4.561 4.320 0.007 0.000 0.217 132 A C 0.637 178.270 177.584 0.082 0.000 1.216 132 A CA -0.184 51.902 52.037 0.082 0.000 0.864 132 A CB -0.180 18.868 19.000 0.079 0.000 0.902 132 A HN 0.431 nan 8.150 nan 0.000 0.499 133 D N 0.645 121.102 120.400 0.094 0.000 2.358 133 D HA 0.192 4.837 4.640 0.007 0.000 0.258 133 D C 0.651 176.992 176.300 0.068 0.000 1.223 133 D CA 0.263 54.333 54.000 0.116 0.000 0.886 133 D CB 0.506 41.400 40.800 0.156 0.000 1.120 133 D HN 0.340 nan 8.370 nan 0.000 0.482 134 M N 4.075 123.706 119.600 0.053 0.000 2.419 134 M HA 0.095 4.579 4.480 0.007 0.000 0.252 134 M C 0.723 177.002 176.300 -0.034 0.000 1.143 134 M CA -0.318 54.991 55.300 0.015 0.000 0.985 134 M CB 0.828 33.442 32.600 0.024 0.000 1.489 134 M HN 0.367 nan 8.290 nan 0.000 0.484 135 I N -0.826 119.686 120.570 -0.096 0.000 3.366 135 I HA 0.176 4.350 4.170 0.007 0.000 0.267 135 I C 0.729 176.705 176.117 -0.235 0.000 1.149 135 I CA 0.730 61.891 61.300 -0.232 0.000 1.436 135 I CB 0.379 38.064 38.000 -0.526 0.000 1.379 135 I HN -0.137 nan 8.210 nan 0.000 0.460 136 V N 3.431 123.212 119.914 -0.221 0.000 2.378 136 V HA 0.341 4.465 4.120 0.007 0.000 0.288 136 V C 0.315 176.380 176.094 -0.047 0.000 1.016 136 V CA -0.441 61.781 62.300 -0.131 0.000 0.840 136 V CB 1.527 33.283 31.823 -0.112 0.000 0.994 136 V HN 0.168 nan 8.190 nan 0.000 0.431 137 M N 3.703 123.279 119.600 -0.040 0.000 2.249 137 M HA 0.121 4.605 4.480 0.007 0.000 0.340 137 M C 1.278 177.547 176.300 -0.052 0.000 1.166 137 M CA -0.045 55.247 55.300 -0.014 0.000 1.115 137 M CB 0.298 32.908 32.600 0.017 0.000 1.606 137 M HN 0.604 nan 8.290 nan 0.000 0.448 138 N N 1.350 120.012 118.700 -0.062 0.000 2.149 138 N HA -0.216 4.528 4.740 0.007 0.000 0.188 138 N C 1.281 176.589 175.510 -0.337 0.000 1.019 138 N CA 1.395 54.296 53.050 -0.249 0.000 0.857 138 N CB -0.552 37.838 38.487 -0.160 0.000 0.997 138 N HN 0.651 nan 8.380 nan 0.000 0.426 139 Y N 1.619 121.785 120.300 -0.223 0.000 2.207 139 Y HA -0.097 4.457 4.550 0.008 0.000 0.287 139 Y C 1.982 177.773 175.900 -0.181 0.000 1.156 139 Y CA 1.296 59.284 58.100 -0.187 0.000 1.182 139 Y CB -0.493 37.902 38.460 -0.109 0.000 0.979 139 Y HN 0.009 nan 8.280 nan 0.000 0.521 140 L N -0.825 120.179 121.223 -0.364 0.000 2.275 140 L HA -0.177 4.167 4.340 0.007 0.000 0.215 140 L C 2.295 178.961 176.870 -0.339 0.000 1.119 140 L CA 1.315 55.919 54.840 -0.393 0.000 0.790 140 L CB -0.524 41.429 42.059 -0.177 0.000 0.919 140 L HN 0.158 nan 8.230 nan 0.000 0.443 141 S N -1.217 114.280 115.700 -0.339 0.000 2.439 141 S HA 0.060 4.534 4.470 0.007 0.000 0.224 141 S C 0.903 175.339 174.600 -0.273 0.000 1.029 141 S CA 0.108 58.152 58.200 -0.260 0.000 0.946 141 S CB 0.008 63.068 63.200 -0.233 0.000 0.797 141 S HN 0.303 nan 8.310 nan 0.000 0.504 142 R N 1.343 121.586 120.500 -0.429 0.000 2.489 142 R HA 0.257 4.601 4.340 0.007 0.000 0.287 142 R C -0.857 175.335 176.300 -0.181 0.000 1.053 142 R CA 0.380 56.332 56.100 -0.248 0.000 1.036 142 R CB 0.169 30.332 30.300 -0.229 0.000 0.966 142 R HN 0.260 nan 8.270 nan 0.000 0.432 143 L N 3.176 124.345 121.223 -0.090 0.000 2.341 143 L HA 0.250 4.594 4.340 0.007 0.000 0.278 143 L C -0.485 176.331 176.870 -0.090 0.000 1.005 143 L CA -1.050 53.715 54.840 -0.126 0.000 0.818 143 L CB 1.997 43.954 42.059 -0.171 0.000 1.259 143 L HN 0.445 nan 8.230 nan 0.000 0.418 144 D N 2.773 123.116 120.400 -0.094 0.000 2.434 144 D HA 0.269 4.913 4.640 0.007 0.000 0.252 144 D C 1.112 177.373 176.300 -0.064 0.000 1.185 144 D CA 1.238 55.205 54.000 -0.056 0.000 0.886 144 D CB 1.274 42.047 40.800 -0.046 0.000 1.148 144 D HN 0.844 nan 8.370 nan 0.000 0.483 145 G N 1.240 110.024 108.800 -0.026 0.000 2.195 145 G HA2 -0.175 3.789 3.960 0.007 0.000 0.246 145 G HA3 -0.175 3.789 3.960 0.007 0.000 0.246 145 G C 0.536 175.441 174.900 0.008 0.000 0.984 145 G CA 0.240 45.333 45.100 -0.012 0.000 0.633 145 G HN 0.848 nan 8.290 nan 0.000 0.525 146 A N -0.176 122.642 122.820 -0.003 0.000 2.246 146 A HA 0.790 5.115 4.320 0.007 0.000 0.291 146 A C 0.730 178.363 177.584 0.081 0.000 1.103 146 A CA 0.319 52.392 52.037 0.059 0.000 0.844 146 A CB 0.436 19.460 19.000 0.040 0.000 1.136 146 A HN 0.765 nan 8.150 nan 0.000 0.500 147 R N 1.687 122.250 120.500 0.104 0.000 2.248 147 R HA 0.101 4.445 4.340 0.007 0.000 0.337 147 R C -1.107 175.241 176.300 0.080 0.000 1.106 147 R CA -0.253 55.893 56.100 0.077 0.000 0.959 147 R CB -0.261 30.079 30.300 0.066 0.000 1.075 147 R HN 0.712 nan 8.270 nan 0.000 0.480 148 N N 3.874 122.628 118.700 0.089 0.000 2.419 148 N HA 0.146 4.890 4.740 0.007 0.000 0.264 148 N C -1.046 174.449 175.510 -0.025 0.000 1.031 148 N CA -0.205 52.926 53.050 0.136 0.000 0.951 148 N CB 2.129 40.774 38.487 0.264 0.000 1.101 148 N HN 0.235 nan 8.380 nan 0.000 0.488 149 V N 2.529 122.304 119.914 -0.232 0.000 2.350 149 V HA 0.237 4.362 4.120 0.007 0.000 0.285 149 V C 0.199 175.846 176.094 -0.745 0.000 1.014 149 V CA -0.778 61.319 62.300 -0.339 0.000 0.831 149 V CB 1.609 33.310 31.823 -0.203 0.000 1.000 149 V HN 0.558 nan 8.190 nan 0.000 0.433 150 Q N 5.078 124.511 119.800 -0.612 0.000 2.278 150 Q HA 0.702 5.047 4.340 0.007 0.000 0.257 150 Q C -0.666 175.057 176.000 -0.462 0.000 0.928 150 Q CA -0.451 54.956 55.803 -0.661 0.000 0.932 150 Q CB 1.589 30.164 28.738 -0.271 0.000 1.221 150 Q HN 0.889 nan 8.270 nan 0.000 0.434 151 I N -0.368 119.905 120.570 -0.495 0.000 3.170 151 I HA 0.640 4.814 4.170 0.007 0.000 0.312 151 I C -1.150 174.581 176.117 -0.643 0.000 1.085 151 I CA -1.141 59.915 61.300 -0.406 0.000 0.999 151 I CB 2.010 39.894 38.000 -0.192 0.000 1.233 151 I HN 0.639 nan 8.210 nan 0.000 0.467 152 H N -0.556 118.508 119.070 -0.009 0.000 2.894 152 H HA 0.639 5.199 4.556 0.007 0.000 0.368 152 H C 0.531 175.866 175.328 0.012 0.000 1.181 152 H CA -0.010 56.046 56.048 0.012 0.000 1.146 152 H CB 1.801 31.571 29.762 0.013 0.000 1.839 152 H HN 1.018 nan 8.280 nan 0.000 0.557 153 G N -0.188 108.701 108.800 0.148 0.000 2.257 153 G HA2 -0.298 3.667 3.960 0.007 0.000 0.267 153 G HA3 -0.298 3.667 3.960 0.007 0.000 0.267 153 G C -0.119 174.815 174.900 0.057 0.000 0.984 153 G CA 0.571 45.724 45.100 0.087 0.000 0.626 153 G HN 0.504 nan 8.290 nan 0.000 0.540 154 V N 1.321 121.262 119.914 0.044 0.000 2.439 154 V HA 0.708 4.832 4.120 0.007 0.000 0.282 154 V C 1.259 177.383 176.094 0.049 0.000 1.039 154 V CA -0.132 62.187 62.300 0.032 0.000 0.913 154 V CB 1.326 33.151 31.823 0.003 0.000 0.983 154 V HN 0.654 nan 8.190 nan 0.000 0.460 155 G N 0.859 109.694 108.800 0.058 0.000 2.580 155 G HA2 0.227 4.191 3.960 0.007 0.000 0.278 155 G HA3 0.227 4.191 3.960 0.007 0.000 0.278 155 G C 0.632 175.600 174.900 0.113 0.000 1.212 155 G CA -0.043 45.111 45.100 0.090 0.000 0.939 155 G HN 0.898 nan 8.290 nan 0.000 0.513 156 H N -0.027 119.083 119.070 0.066 0.000 2.290 156 H HA -0.077 4.483 4.556 0.007 0.000 0.298 156 H C 2.415 177.841 175.328 0.163 0.000 1.087 156 H CA 2.047 58.157 56.048 0.102 0.000 1.291 156 H CB -0.049 29.753 29.762 0.067 0.000 1.369 156 H HN 0.339 nan 8.280 nan 0.000 0.492 157 I N -0.378 120.260 120.570 0.113 0.000 2.439 157 I HA -0.123 4.051 4.170 0.007 0.000 0.251 157 I C 2.642 178.736 176.117 -0.039 0.000 1.139 157 I CA 0.967 62.286 61.300 0.032 0.000 1.438 157 I CB -0.510 37.568 38.000 0.129 0.000 1.085 157 I HN 0.436 nan 8.210 nan 0.000 0.427 158 G N 1.206 110.025 108.800 0.031 0.000 2.479 158 G HA2 -0.187 3.777 3.960 0.007 0.000 0.220 158 G HA3 -0.187 3.777 3.960 0.007 0.000 0.220 158 G C 1.665 176.517 174.900 -0.081 0.000 1.115 158 G CA 0.332 45.455 45.100 0.037 0.000 0.757 158 G HN 0.310 nan 8.290 nan 0.000 0.560 159 L N -0.326 120.804 121.223 -0.154 0.000 2.265 159 L HA 0.039 4.384 4.340 0.007 0.000 0.215 159 L C 2.447 179.097 176.870 -0.365 0.000 1.117 159 L CA 0.389 55.109 54.840 -0.201 0.000 0.782 159 L CB -0.169 41.802 42.059 -0.147 0.000 0.914 159 L HN 0.223 nan 8.230 nan 0.000 0.441 160 L N -1.774 119.083 121.223 -0.611 0.000 2.509 160 L HA -0.051 4.293 4.340 0.007 0.000 0.222 160 L C 0.135 176.380 176.870 -1.041 0.000 1.123 160 L CA 0.310 54.570 54.840 -0.966 0.000 0.856 160 L CB 0.145 41.348 42.059 -1.426 0.000 0.985 160 L HN 0.203 nan 8.230 nan 0.000 0.456 161 Y N -1.342 118.857 120.300 -0.169 0.000 2.555 161 Y HA 0.338 4.892 4.550 0.007 0.000 0.317 161 Y C 0.180 176.015 175.900 -0.109 0.000 0.928 161 Y CA -0.661 57.366 58.100 -0.121 0.000 1.116 161 Y CB 0.802 39.203 38.460 -0.098 0.000 1.169 161 Y HN -0.169 nan 8.280 nan 0.000 0.627 162 S N -0.601 115.058 115.700 -0.068 0.000 2.519 162 S HA 0.427 4.902 4.470 0.007 0.000 0.309 162 S C 0.786 175.303 174.600 -0.138 0.000 1.100 162 S CA -0.375 57.779 58.200 -0.076 0.000 1.059 162 S CB 1.295 64.444 63.200 -0.085 0.000 1.008 162 S HN 0.321 nan 8.310 nan 0.000 0.478 163 S N 3.654 119.290 115.700 -0.107 0.000 2.382 163 S HA -0.130 4.344 4.470 0.007 0.000 0.228 163 S C 1.801 176.304 174.600 -0.162 0.000 1.027 163 S CA 1.212 59.323 58.200 -0.147 0.000 0.991 163 S CB -0.320 62.841 63.200 -0.065 0.000 0.823 163 S HN 0.858 nan 8.310 nan 0.000 0.469 164 Q N 0.726 120.462 119.800 -0.107 0.000 2.050 164 Q HA -0.113 4.231 4.340 0.007 0.000 0.202 164 Q C 2.103 178.028 176.000 -0.125 0.000 0.980 164 Q CA 1.525 57.275 55.803 -0.090 0.000 0.840 164 Q CB -0.149 28.554 28.738 -0.059 0.000 0.898 164 Q HN 0.382 nan 8.270 nan 0.000 0.424 165 V N 1.757 121.584 119.914 -0.146 0.000 2.343 165 V HA -0.267 3.857 4.120 0.007 0.000 0.247 165 V C 1.951 177.912 176.094 -0.223 0.000 1.051 165 V CA 1.807 64.012 62.300 -0.159 0.000 1.036 165 V CB -0.741 30.990 31.823 -0.154 0.000 0.654 165 V HN 0.420 nan 8.190 nan 0.000 0.451 166 N N 0.518 119.001 118.700 -0.362 0.000 2.061 166 N HA -0.156 4.589 4.740 0.007 0.000 0.193 166 N C 2.092 177.309 175.510 -0.487 0.000 1.030 166 N CA 1.941 54.583 53.050 -0.680 0.000 0.856 166 N CB -0.546 37.116 38.487 -1.375 0.000 1.023 166 N HN 0.422 nan 8.380 nan 0.000 0.424 167 S N 0.971 116.496 115.700 -0.291 0.000 2.382 167 S HA 0.003 4.477 4.470 0.007 0.000 0.228 167 S C 2.119 176.711 174.600 -0.012 0.000 1.027 167 S CA 0.642 58.815 58.200 -0.046 0.000 0.991 167 S CB -0.219 62.970 63.200 -0.018 0.000 0.823 167 S HN 0.258 nan 8.310 nan 0.000 0.469 168 L N 0.748 121.934 121.223 -0.061 0.000 2.093 168 L HA -0.022 4.323 4.340 0.007 0.000 0.208 168 L C 2.145 178.998 176.870 -0.029 0.000 1.085 168 L CA 0.932 55.749 54.840 -0.039 0.000 0.755 168 L CB -0.493 41.529 42.059 -0.062 0.000 0.904 168 L HN 0.292 nan 8.230 nan 0.000 0.435 169 I N -0.092 120.442 120.570 -0.060 0.000 2.252 169 I HA -0.311 3.864 4.170 0.007 0.000 0.245 169 I C 2.688 178.782 176.117 -0.038 0.000 1.102 169 I CA 1.289 62.553 61.300 -0.061 0.000 1.385 169 I CB -0.259 37.680 38.000 -0.101 0.000 1.064 169 I HN 0.237 nan 8.210 nan 0.000 0.414 170 K N 1.293 121.708 120.400 0.025 0.000 2.032 170 K HA -0.230 4.095 4.320 0.007 0.000 0.209 170 K C 1.959 178.639 176.600 0.132 0.000 1.048 170 K CA 1.698 58.039 56.287 0.091 0.000 0.927 170 K CB -0.041 32.607 32.500 0.248 0.000 0.712 170 K HN 0.306 nan 8.250 nan 0.000 0.441 171 E N -0.669 119.590 120.200 0.097 0.000 2.085 171 E HA -0.171 4.183 4.350 0.007 0.000 0.194 171 E C 2.003 178.646 176.600 0.073 0.000 0.994 171 E CA 1.166 57.618 56.400 0.086 0.000 0.801 171 E CB -0.195 29.539 29.700 0.056 0.000 0.743 171 E HN 0.575 nan 8.360 nan 0.000 0.453 172 G N 1.157 109.984 108.800 0.046 0.000 2.402 172 G HA2 -0.210 3.754 3.960 0.007 0.000 0.216 172 G HA3 -0.210 3.754 3.960 0.007 0.000 0.216 172 G C 1.536 176.463 174.900 0.046 0.000 1.162 172 G CA 0.301 45.422 45.100 0.035 0.000 0.777 172 G HN 0.098 nan 8.290 nan 0.000 0.539 173 L N 0.649 121.907 121.223 0.057 0.000 2.376 173 L HA 0.052 4.396 4.340 0.007 0.000 0.219 173 L C 1.682 178.660 176.870 0.180 0.000 1.133 173 L CA 0.328 55.232 54.840 0.107 0.000 0.816 173 L CB -0.189 41.923 42.059 0.089 0.000 0.933 173 L HN 0.142 nan 8.230 nan 0.000 0.449 174 N N 0.389 119.194 118.700 0.175 0.000 2.314 174 N HA 0.066 4.810 4.740 0.007 0.000 0.200 174 N C 1.209 176.781 175.510 0.104 0.000 1.135 174 N CA 0.889 54.037 53.050 0.163 0.000 0.835 174 N CB 0.915 39.507 38.487 0.175 0.000 0.989 174 N HN 0.366 nan 8.380 nan 0.000 0.478 175 G N -0.048 108.801 108.800 0.081 0.000 2.132 175 G HA2 -0.225 3.739 3.960 0.007 0.000 0.234 175 G HA3 -0.225 3.739 3.960 0.007 0.000 0.234 175 G C 0.936 175.866 174.900 0.049 0.000 0.989 175 G CA 0.096 45.229 45.100 0.054 0.000 0.676 175 G HN 0.447 nan 8.290 nan 0.000 0.522 176 G N 0.086 108.919 108.800 0.054 0.000 2.920 176 G HA2 0.467 4.431 3.960 0.007 0.000 0.208 176 G HA3 0.467 4.431 3.960 0.007 0.000 0.208 176 G C 1.114 176.042 174.900 0.046 0.000 1.159 176 G CA 1.065 46.194 45.100 0.049 0.000 0.784 176 G HN 1.207 nan 8.290 nan 0.000 0.535 177 G N -0.867 107.959 108.800 0.044 0.000 2.653 177 G HA2 0.511 4.476 3.960 0.007 0.000 0.265 177 G HA3 0.511 4.476 3.960 0.007 0.000 0.265 177 G C -0.334 174.607 174.900 0.068 0.000 1.237 177 G CA -0.342 44.793 45.100 0.057 0.000 0.946 177 G HN 0.386 nan 8.290 nan 0.000 0.522 178 Q N -1.138 118.723 119.800 0.101 0.000 2.553 178 Q HA 0.408 4.752 4.340 0.007 0.000 0.293 178 Q C -1.404 174.683 176.000 0.145 0.000 1.038 178 Q CA -0.933 54.929 55.803 0.098 0.000 0.777 178 Q CB 2.458 31.240 28.738 0.075 0.000 1.487 178 Q HN 0.480 nan 8.270 nan 0.000 0.426 179 N N 0.678 119.444 118.700 0.111 0.000 2.793 179 N HA 0.077 4.821 4.740 0.007 0.000 0.251 179 N C -1.185 174.363 175.510 0.063 0.000 1.308 179 N CA 0.044 53.161 53.050 0.113 0.000 0.781 179 N CB 1.302 39.884 38.487 0.159 0.000 1.439 179 N HN 0.693 nan 8.380 nan 0.000 0.562 180 T N -0.884 113.696 114.554 0.043 0.000 3.287 180 T HA 0.346 4.700 4.350 0.007 0.000 0.253 180 T C 0.370 175.081 174.700 0.018 0.000 0.975 180 T CA -0.302 61.816 62.100 0.030 0.000 0.912 180 T CB -0.452 68.433 68.868 0.028 0.000 1.071 180 T HN 0.252 nan 8.240 nan 0.000 0.578 181 N N 0.000 118.709 118.700 0.015 0.000 1.763 181 N HA 0.000 4.744 4.740 0.007 0.000 0.220 181 N CA 0.000 53.053 53.050 0.004 0.000 0.885 181 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667