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 3hux_1_Z DATA FIRST_RESID 2 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LA 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.863 175.900 -0.062 0.000 1.272 2 Y CA 0.000 58.069 58.100 -0.052 0.000 1.940 2 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 3 R N 1.608 122.175 120.500 0.110 0.000 2.628 3 R HA 0.837 5.177 4.340 -0.000 0.000 0.288 3 R C -2.296 174.015 176.300 0.018 0.000 0.980 3 R CA -0.891 55.222 56.100 0.021 0.000 0.891 3 R CB 1.835 32.129 30.300 -0.009 0.000 1.188 3 R HN 0.655 nan 8.270 nan 0.000 0.450 4 L N 2.669 123.878 121.223 -0.023 0.000 2.436 4 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 4 L C -1.180 175.669 176.870 -0.036 0.000 0.974 4 L CA -0.464 54.375 54.840 -0.001 0.000 0.826 4 L CB 1.884 43.962 42.059 0.031 0.000 1.291 4 L HN 0.548 nan 8.230 nan 0.000 0.406 5 K N 3.243 123.630 120.400 -0.023 0.000 2.319 5 K HA 0.697 5.017 4.320 -0.000 0.000 0.265 5 K C -0.519 175.989 176.600 -0.153 0.000 1.000 5 K CA 0.199 56.414 56.287 -0.120 0.000 0.943 5 K CB 0.972 33.421 32.500 -0.085 0.000 0.950 5 K HN 0.839 nan 8.250 nan 0.000 0.485 6 A N 2.079 124.661 122.820 -0.396 0.000 2.594 6 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 6 A C -1.857 175.281 177.584 -0.743 0.000 1.105 6 A CA -0.727 51.095 52.037 -0.358 0.000 0.694 6 A CB 0.958 19.850 19.000 -0.180 0.000 1.291 6 A HN 0.585 nan 8.150 nan 0.000 0.410 7 Y N -1.396 118.638 120.300 -0.444 0.000 2.581 7 Y HA 0.536 5.086 4.550 -0.000 0.000 0.345 7 Y C -0.993 174.832 175.900 -0.126 0.000 1.036 7 Y CA -0.796 57.114 58.100 -0.317 0.000 1.042 7 Y CB 1.327 39.466 38.460 -0.534 0.000 1.289 7 Y HN 0.599 nan 8.280 nan 0.000 0.471 8 Y N 2.095 122.521 120.300 0.210 0.000 2.531 8 Y HA 0.209 4.759 4.550 -0.000 0.000 0.347 8 Y C 0.683 176.781 175.900 0.330 0.000 1.024 8 Y CA -0.067 58.165 58.100 0.219 0.000 1.306 8 Y CB 0.345 38.894 38.460 0.148 0.000 1.149 8 Y HN 0.249 nan 8.280 nan 0.000 0.527 9 R N 3.033 123.736 120.500 0.339 0.000 2.265 9 R HA 0.105 4.445 4.340 -0.000 0.000 0.314 9 R C 0.179 176.595 176.300 0.194 0.000 1.053 9 R CA -0.203 56.066 56.100 0.282 0.000 0.931 9 R CB 0.940 31.379 30.300 0.230 0.000 1.024 9 R HN 0.756 nan 8.270 nan 0.000 0.457 10 E N 1.327 121.614 120.200 0.145 0.000 2.060 10 E HA 0.122 4.472 4.350 -0.000 0.000 0.189 10 E C 0.770 177.417 176.600 0.078 0.000 0.974 10 E CA 1.126 57.596 56.400 0.117 0.000 0.808 10 E CB 0.377 30.131 29.700 0.090 0.000 0.768 10 E HN 0.930 nan 8.360 nan 0.000 0.453 11 G N 0.429 109.257 108.800 0.046 0.000 2.332 11 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 11 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 11 G C -0.957 173.947 174.900 0.006 0.000 1.041 11 G CA -0.720 44.397 45.100 0.028 0.000 0.836 11 G HN 0.039 nan 8.290 nan 0.000 0.530 12 E N 1.058 121.253 120.200 -0.008 0.000 2.165 12 E HA 0.642 4.992 4.350 -0.000 0.000 0.266 12 E C 0.231 176.804 176.600 -0.045 0.000 0.889 12 E CA -0.718 55.669 56.400 -0.021 0.000 0.756 12 E CB 1.232 30.922 29.700 -0.018 0.000 1.131 12 E HN 0.329 nan 8.360 nan 0.000 0.411 13 K N 1.758 122.133 120.400 -0.041 0.000 3.239 13 K HA -0.130 4.190 4.320 -0.000 0.000 0.270 13 K C -2.141 174.423 176.600 -0.060 0.000 1.083 13 K CA 0.056 56.313 56.287 -0.051 0.000 0.782 13 K CB -1.172 31.292 32.500 -0.060 0.000 1.290 13 K HN 0.405 nan 8.250 nan 0.000 0.474 14 P HA -0.114 nan 4.420 nan 0.000 0.261 14 P C 0.471 177.743 177.300 -0.046 0.000 1.288 14 P CA 1.110 64.184 63.100 -0.043 0.000 0.751 14 P CB 0.311 31.992 31.700 -0.030 0.000 1.103 15 S N -2.629 113.041 115.700 -0.051 0.000 2.684 15 S HA 0.320 4.790 4.470 -0.000 0.000 0.268 15 S C 1.565 176.134 174.600 -0.051 0.000 1.075 15 S CA 0.428 58.600 58.200 -0.046 0.000 1.184 15 S CB -0.093 63.084 63.200 -0.038 0.000 1.129 15 S HN 0.063 nan 8.310 nan 0.000 0.630 16 A N 1.242 124.024 122.820 -0.063 0.000 1.984 16 A HA 0.297 4.617 4.320 -0.000 0.000 0.214 16 A C 1.623 179.155 177.584 -0.087 0.000 1.173 16 A CA 0.677 52.674 52.037 -0.067 0.000 0.673 16 A CB -0.490 18.468 19.000 -0.069 0.000 0.830 16 A HN 0.441 nan 8.150 nan 0.000 0.453 17 L N 0.046 121.198 121.223 -0.118 0.000 2.191 17 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 17 L C 2.486 179.305 176.870 -0.085 0.000 1.103 17 L CA 1.644 56.391 54.840 -0.156 0.000 0.769 17 L CB -0.578 41.351 42.059 -0.217 0.000 0.908 17 L HN 0.329 nan 8.230 nan 0.000 0.438 18 R N -1.259 119.203 120.500 -0.063 0.000 2.119 18 R HA -0.000 4.340 4.340 -0.000 0.000 0.222 18 R C 2.327 178.608 176.300 -0.032 0.000 1.088 18 R CA 0.670 56.745 56.100 -0.041 0.000 0.984 18 R CB -0.254 30.023 30.300 -0.038 0.000 0.884 18 R HN 0.267 nan 8.270 nan 0.000 0.447 19 R N 0.504 120.982 120.500 -0.037 0.000 2.062 19 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 19 R C 2.170 178.455 176.300 -0.025 0.000 1.128 19 R CA 1.265 57.348 56.100 -0.028 0.000 0.960 19 R CB -0.299 29.983 30.300 -0.030 0.000 0.855 19 R HN 0.175 nan 8.270 nan 0.000 0.432 20 A N 0.159 122.957 122.820 -0.037 0.000 2.225 20 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 20 A C 1.412 178.990 177.584 -0.010 0.000 1.164 20 A CA 1.228 53.245 52.037 -0.032 0.000 0.710 20 A CB -0.458 18.506 19.000 -0.060 0.000 0.780 20 A HN 0.552 nan 8.150 nan 0.000 0.473 21 G N -1.726 107.070 108.800 -0.006 0.000 2.141 21 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.231 21 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.231 21 G C 0.152 175.074 174.900 0.036 0.000 0.984 21 G CA 0.584 45.693 45.100 0.016 0.000 0.660 21 G HN 0.547 nan 8.290 nan 0.000 0.525 22 K N -0.883 119.534 120.400 0.028 0.000 2.177 22 K HA 0.885 5.205 4.320 -0.000 0.000 0.238 22 K C -0.200 176.417 176.600 0.028 0.000 1.015 22 K CA -0.986 55.352 56.287 0.085 0.000 0.922 22 K CB 1.190 33.765 32.500 0.124 0.000 1.127 22 K HN 0.458 nan 8.250 nan 0.000 0.469 23 L N 1.623 122.872 121.223 0.045 0.000 2.406 23 L HA 0.491 4.831 4.340 -0.000 0.000 0.270 23 L C -2.791 174.039 176.870 -0.067 0.000 0.982 23 L CA -1.980 52.806 54.840 -0.090 0.000 0.843 23 L CB 1.665 43.551 42.059 -0.288 0.000 1.225 23 L HN 0.357 nan 8.230 nan 0.000 0.412 24 P HA 0.570 nan 4.420 nan 0.000 0.269 24 P C -0.388 176.831 177.300 -0.135 0.000 1.209 24 P CA -0.063 63.050 63.100 0.022 0.000 0.776 24 P CB 1.087 32.842 31.700 0.092 0.000 0.876 25 G N -0.224 108.490 108.800 -0.144 0.000 2.488 25 G HA2 0.492 4.452 3.960 -0.000 0.000 0.301 25 G HA3 0.492 4.452 3.960 -0.000 0.000 0.301 25 G C -2.045 172.780 174.900 -0.126 0.000 1.339 25 G CA -0.389 44.404 45.100 -0.512 0.000 0.803 25 G HN 0.530 nan 8.290 nan 0.000 0.482 26 V N 0.677 120.508 119.914 -0.137 0.000 2.777 26 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 26 V C -0.464 175.638 176.094 0.013 0.000 1.112 26 V CA -0.772 61.572 62.300 0.074 0.000 0.917 26 V CB 1.684 33.675 31.823 0.280 0.000 1.018 26 V HN 1.141 nan 8.190 nan 0.000 0.426 27 M N 7.421 127.054 119.600 0.056 0.000 2.300 27 M HA 0.871 5.351 4.480 -0.000 0.000 0.348 27 M C -1.176 175.163 176.300 0.066 0.000 1.151 27 M CA -0.164 55.139 55.300 0.005 0.000 1.046 27 M CB 1.572 34.208 32.600 0.059 0.000 1.647 27 M HN 0.782 nan 8.290 nan 0.000 0.451 28 Y N 0.429 120.833 120.300 0.174 0.000 2.677 28 Y HA 0.653 5.203 4.550 -0.000 0.000 0.334 28 Y C -1.416 174.604 175.900 0.200 0.000 1.196 28 Y CA -1.851 56.343 58.100 0.157 0.000 1.059 28 Y CB 0.913 39.467 38.460 0.157 0.000 1.315 28 Y HN 0.919 nan 8.280 nan 0.000 0.455 29 N N 2.055 121.027 118.700 0.454 0.000 3.565 29 N HA 0.057 4.797 4.740 -0.000 0.000 0.139 29 N C 0.189 175.783 175.510 0.140 0.000 1.179 29 N CA 0.249 53.502 53.050 0.339 0.000 1.876 29 N CB 0.385 38.649 38.487 -0.371 0.000 1.640 29 N HN 1.023 nan 8.380 nan 0.000 0.702 30 R N -0.283 120.304 120.500 0.144 0.000 4.037 30 R HA -0.269 4.071 4.340 -0.000 0.000 0.418 30 R C -0.357 175.866 176.300 -0.129 0.000 0.701 30 R CA 2.390 58.458 56.100 -0.054 0.000 1.660 30 R CB -1.551 28.642 30.300 -0.178 0.000 2.238 30 R HN 0.668 nan 8.270 nan 0.000 0.429 31 H N -1.054 118.065 119.070 0.081 0.000 2.422 31 H HA 0.298 4.854 4.556 -0.000 0.000 0.303 31 H C 0.798 176.166 175.328 0.066 0.000 1.033 31 H CA 1.059 57.138 56.048 0.051 0.000 1.335 31 H CB 0.251 30.023 29.762 0.016 0.000 1.458 31 H HN 0.059 nan 8.280 nan 0.000 0.556 32 L N 0.082 121.431 121.223 0.210 0.000 2.267 32 L HA 0.353 4.693 4.340 -0.000 0.000 0.264 32 L C -0.528 176.469 176.870 0.211 0.000 1.021 32 L CA -0.625 54.319 54.840 0.175 0.000 0.861 32 L CB 1.430 43.572 42.059 0.139 0.000 1.443 32 L HN 0.205 nan 8.230 nan 0.000 0.475 33 N N 0.261 119.078 118.700 0.194 0.000 4.101 33 N HA 0.237 4.977 4.740 -0.000 0.000 0.182 33 N C -1.838 173.770 175.510 0.163 0.000 1.306 33 N CA -0.380 52.806 53.050 0.226 0.000 0.883 33 N CB 0.465 39.062 38.487 0.185 0.000 1.686 33 N HN 0.318 nan 8.380 nan 0.000 0.801 34 R N 2.201 122.778 120.500 0.128 0.000 2.561 34 R HA 0.399 4.739 4.340 -0.000 0.000 0.297 34 R C -0.609 175.702 176.300 0.019 0.000 0.969 34 R CA -0.703 55.431 56.100 0.057 0.000 0.879 34 R CB 1.396 31.664 30.300 -0.054 0.000 1.178 34 R HN 0.459 nan 8.270 nan 0.000 0.445 35 K N 2.310 122.738 120.400 0.047 0.000 2.378 35 K HA 0.174 4.494 4.320 -0.000 0.000 0.288 35 K C 0.534 177.140 176.600 0.011 0.000 1.057 35 K CA -0.109 56.217 56.287 0.066 0.000 0.971 35 K CB 0.484 33.044 32.500 0.101 0.000 0.975 35 K HN 0.376 nan 8.250 nan 0.000 0.475 36 V N 0.757 120.686 119.914 0.025 0.000 3.184 36 V HA 0.721 4.841 4.120 -0.000 0.000 0.308 36 V C -1.179 175.035 176.094 0.199 0.000 1.243 36 V CA -1.133 61.182 62.300 0.026 0.000 1.058 36 V CB 1.253 33.041 31.823 -0.058 0.000 1.183 36 V HN 0.769 nan 8.190 nan 0.000 0.471 37 Y N -0.258 120.069 120.300 0.046 0.000 2.264 37 Y HA 0.719 5.269 4.550 -0.000 0.000 0.315 37 Y C -0.924 175.053 175.900 0.129 0.000 1.262 37 Y CA -0.760 57.364 58.100 0.040 0.000 1.176 37 Y CB 0.248 38.731 38.460 0.037 0.000 1.283 37 Y HN 0.959 nan 8.280 nan 0.000 0.405 38 V N -0.341 119.637 119.914 0.107 0.000 3.610 38 V HA 0.563 4.683 4.120 -0.000 0.000 0.285 38 V C -0.330 175.878 176.094 0.190 0.000 1.012 38 V CA -0.306 62.080 62.300 0.142 0.000 0.975 38 V CB 1.723 33.708 31.823 0.269 0.000 1.247 38 V HN 0.893 nan 8.190 nan 0.000 0.424 39 D N 0.391 120.920 120.400 0.215 0.000 2.473 39 D HA 0.232 4.872 4.640 -0.000 0.000 0.226 39 D C 1.106 177.518 176.300 0.187 0.000 1.089 39 D CA -0.278 53.838 54.000 0.193 0.000 0.883 39 D CB 1.105 42.014 40.800 0.183 0.000 1.029 39 D HN 0.745 nan 8.370 nan 0.000 0.517 40 L N 3.765 125.056 121.223 0.112 0.000 2.113 40 L HA -0.332 4.008 4.340 -0.000 0.000 0.237 40 L C 2.049 179.033 176.870 0.191 0.000 1.113 40 L CA 2.051 56.949 54.840 0.098 0.000 0.837 40 L CB -0.436 41.648 42.059 0.043 0.000 0.929 40 L HN 0.361 nan 8.230 nan 0.000 0.449 41 V N -0.507 119.493 119.914 0.144 0.000 2.261 41 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 41 V C 2.430 178.617 176.094 0.154 0.000 1.047 41 V CA 2.426 64.806 62.300 0.134 0.000 1.015 41 V CB -0.311 31.568 31.823 0.094 0.000 0.642 41 V HN 0.660 nan 8.190 nan 0.000 0.446 42 E N -0.976 119.321 120.200 0.161 0.000 2.058 42 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 42 E C 2.082 178.790 176.600 0.180 0.000 0.997 42 E CA 2.030 58.520 56.400 0.151 0.000 0.801 42 E CB -0.406 29.386 29.700 0.154 0.000 0.746 42 E HN 0.707 nan 8.360 nan 0.000 0.450 43 F N 2.040 122.044 119.950 0.090 0.000 2.069 43 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 43 F C 2.047 177.916 175.800 0.115 0.000 1.113 43 F CA 2.161 60.226 58.000 0.108 0.000 1.214 43 F CB -0.524 38.530 39.000 0.091 0.000 0.978 43 F HN 0.068 nan 8.300 nan 0.000 0.474 44 D N 0.654 121.243 120.400 0.314 0.000 2.321 44 D HA -0.292 4.348 4.640 -0.000 0.000 0.194 44 D C 2.093 178.423 176.300 0.050 0.000 1.013 44 D CA 2.451 56.569 54.000 0.196 0.000 0.863 44 D CB -0.420 40.492 40.800 0.185 0.000 1.011 44 D HN 0.367 nan 8.370 nan 0.000 0.457 45 K N -0.233 120.199 120.400 0.053 0.000 2.071 45 K HA -0.213 4.107 4.320 -0.000 0.000 0.217 45 K C 2.222 178.798 176.600 -0.040 0.000 1.054 45 K CA 1.836 58.137 56.287 0.023 0.000 0.937 45 K CB -0.515 32.010 32.500 0.042 0.000 0.719 45 K HN 0.103 nan 8.250 nan 0.000 0.454 46 V N 1.040 120.897 119.914 -0.095 0.000 2.232 46 V HA -0.250 3.870 4.120 -0.000 0.000 0.237 46 V C 1.876 177.775 176.094 -0.325 0.000 1.035 46 V CA 1.961 64.135 62.300 -0.210 0.000 0.988 46 V CB -0.649 31.039 31.823 -0.224 0.000 0.636 46 V HN 0.250 nan 8.190 nan 0.000 0.456 47 F N 0.970 120.570 119.950 -0.584 0.000 2.244 47 F HA -0.287 4.240 4.527 -0.000 0.000 0.301 47 F C 2.499 178.139 175.800 -0.267 0.000 1.050 47 F CA 1.642 59.340 58.000 -0.503 0.000 1.345 47 F CB -0.182 38.375 39.000 -0.738 0.000 1.070 47 F HN 0.024 nan 8.300 nan 0.000 0.519 48 R N 0.108 120.552 120.500 -0.094 0.000 2.127 48 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 48 R C 1.933 178.140 176.300 -0.154 0.000 1.134 48 R CA 1.920 57.985 56.100 -0.057 0.000 0.975 48 R CB -0.559 29.741 30.300 -0.001 0.000 0.865 48 R HN 0.503 nan 8.270 nan 0.000 0.447 49 Q N -1.418 118.235 119.800 -0.245 0.000 2.481 49 Q HA 0.236 4.576 4.340 -0.000 0.000 0.219 49 Q C 2.070 177.882 176.000 -0.314 0.000 0.920 49 Q CA 0.545 56.230 55.803 -0.196 0.000 0.915 49 Q CB -0.032 28.654 28.738 -0.087 0.000 1.057 49 Q HN 0.200 nan 8.270 nan 0.000 0.581 50 A N 1.000 123.378 122.820 -0.737 0.000 1.834 50 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 50 A C 1.480 178.788 177.584 -0.461 0.000 1.203 50 A CA 1.722 53.356 52.037 -0.670 0.000 0.621 50 A CB -0.891 17.612 19.000 -0.828 0.000 0.841 50 A HN 0.340 nan 8.150 nan 0.000 0.446 51 S N -1.714 113.452 115.700 -0.890 0.000 4.116 51 S HA -0.293 4.177 4.470 -0.000 0.000 0.623 51 S C 0.242 174.449 174.600 -0.656 0.000 1.933 51 S CA 2.347 59.683 58.200 -1.439 0.000 4.224 51 S CB -1.824 60.922 63.200 -0.757 0.000 0.208 51 S HN 1.833 nan 8.310 nan 0.000 0.527 52 I N -0.436 119.813 120.570 -0.535 0.000 3.083 52 I HA 0.632 4.802 4.170 -0.000 0.000 0.336 52 I C 0.311 176.072 176.117 -0.592 0.000 1.497 52 I CA -0.135 60.956 61.300 -0.349 0.000 0.936 52 I CB 0.717 38.611 38.000 -0.178 0.000 1.671 52 I HN 0.538 nan 8.210 nan 0.000 0.535 53 H N -0.452 118.510 119.070 -0.180 0.000 3.622 53 H HA 0.417 4.973 4.556 -0.000 0.000 0.259 53 H C -0.366 174.648 175.328 -0.523 0.000 1.145 53 H CA 0.010 55.862 56.048 -0.328 0.000 1.178 53 H CB 0.794 30.293 29.762 -0.439 0.000 1.542 53 H HN 0.337 nan 8.280 nan 0.000 0.586 54 H N 0.705 119.841 119.070 0.111 0.000 2.877 54 H HA 0.211 4.767 4.556 -0.000 0.000 0.347 54 H C 0.105 175.511 175.328 0.130 0.000 1.042 54 H CA -0.640 55.502 56.048 0.158 0.000 1.276 54 H CB 2.176 32.133 29.762 0.325 0.000 1.681 54 H HN -0.170 nan 8.280 nan 0.000 0.521 55 V N 3.797 123.851 119.914 0.234 0.000 3.083 55 V HA -0.124 3.996 4.120 -0.000 0.000 0.303 55 V C 0.909 177.087 176.094 0.140 0.000 1.151 55 V CA 0.493 62.874 62.300 0.136 0.000 1.275 55 V CB -0.064 31.810 31.823 0.085 0.000 0.950 55 V HN 0.487 nan 8.190 nan 0.000 0.506 56 I N 2.523 123.115 120.570 0.037 0.000 2.846 56 I HA 0.556 4.726 4.170 -0.000 0.000 0.307 56 I C -0.339 175.730 176.117 -0.080 0.000 1.053 56 I CA -0.686 60.602 61.300 -0.019 0.000 1.050 56 I CB 2.088 40.006 38.000 -0.138 0.000 1.239 56 I HN 0.330 nan 8.210 nan 0.000 0.439 57 V N 5.132 124.993 119.914 -0.087 0.000 2.447 57 V HA 0.390 4.510 4.120 -0.000 0.000 0.292 57 V C -0.151 175.861 176.094 -0.135 0.000 1.021 57 V CA -0.606 61.633 62.300 -0.102 0.000 0.850 57 V CB 1.592 33.378 31.823 -0.062 0.000 1.005 57 V HN 0.401 nan 8.190 nan 0.000 0.426 58 L N 4.323 125.437 121.223 -0.182 0.000 2.313 58 L HA 0.449 4.789 4.340 -0.000 0.000 0.282 58 L C 0.519 177.305 176.870 -0.140 0.000 1.092 58 L CA -0.044 54.681 54.840 -0.192 0.000 0.831 58 L CB 0.603 42.517 42.059 -0.242 0.000 1.159 58 L HN 0.635 nan 8.230 nan 0.000 0.442 59 E N 4.871 124.983 120.200 -0.146 0.000 2.079 59 E HA 0.275 4.625 4.350 -0.000 0.000 0.252 59 E C -0.710 175.780 176.600 -0.184 0.000 0.992 59 E CA -0.615 55.703 56.400 -0.136 0.000 0.829 59 E CB 0.814 30.441 29.700 -0.121 0.000 1.158 59 E HN 0.343 nan 8.360 nan 0.000 0.435 60 L N 2.461 123.615 121.223 -0.115 0.000 2.456 60 L HA 0.186 4.526 4.340 -0.000 0.000 0.257 60 L C -1.361 175.485 176.870 -0.040 0.000 1.162 60 L CA -2.201 52.600 54.840 -0.064 0.000 0.808 60 L CB -0.173 41.952 42.059 0.109 0.000 1.136 60 L HN 0.183 nan 8.230 nan 0.000 0.466 61 P HA -0.067 nan 4.420 nan 0.000 0.230 61 P C 0.430 177.724 177.300 -0.010 0.000 1.158 61 P CA 0.742 63.846 63.100 0.006 0.000 0.769 61 P CB 0.254 31.997 31.700 0.071 0.000 0.807 62 D N -1.200 119.200 120.400 -0.001 0.000 2.392 62 D HA -0.004 4.636 4.640 -0.000 0.000 0.228 62 D C 1.848 178.137 176.300 -0.018 0.000 1.003 62 D CA 1.292 55.273 54.000 -0.033 0.000 0.917 62 D CB -0.460 40.335 40.800 -0.008 0.000 0.890 62 D HN 0.194 nan 8.370 nan 0.000 0.532 63 G N 0.461 109.251 108.800 -0.016 0.000 2.320 63 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.242 63 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.242 63 G C 0.505 175.391 174.900 -0.024 0.000 1.033 63 G CA 0.005 45.091 45.100 -0.022 0.000 0.620 63 G HN 0.367 nan 8.290 nan 0.000 0.517 64 Q N 0.345 120.138 119.800 -0.012 0.000 2.498 64 Q HA 0.297 4.637 4.340 -0.000 0.000 0.299 64 Q C 0.283 176.263 176.000 -0.033 0.000 1.178 64 Q CA 1.461 57.257 55.803 -0.012 0.000 0.997 64 Q CB 0.438 29.185 28.738 0.016 0.000 1.306 64 Q HN 0.594 nan 8.270 nan 0.000 0.468 65 S N 1.383 117.059 115.700 -0.040 0.000 2.571 65 S HA 0.407 4.877 4.470 -0.000 0.000 0.238 65 S C -1.584 172.977 174.600 -0.064 0.000 1.153 65 S CA -0.648 57.518 58.200 -0.057 0.000 1.141 65 S CB 0.137 63.306 63.200 -0.051 0.000 1.133 65 S HN 0.360 nan 8.310 nan 0.000 0.464 66 L N 6.496 127.669 121.223 -0.082 0.000 2.265 66 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 66 L C -2.099 174.699 176.870 -0.120 0.000 1.033 66 L CA -1.719 53.065 54.840 -0.094 0.000 0.814 66 L CB 1.587 43.591 42.059 -0.092 0.000 1.203 66 L HN 0.409 nan 8.230 nan 0.000 0.423 67 P HA 0.179 nan 4.420 nan 0.000 0.279 67 P C -0.615 176.626 177.300 -0.099 0.000 1.318 67 P CA -0.168 62.878 63.100 -0.089 0.000 0.819 67 P CB 0.753 32.416 31.700 -0.061 0.000 0.927 68 T N 1.694 116.178 114.554 -0.118 0.000 2.865 68 T HA 0.677 5.027 4.350 -0.000 0.000 0.294 68 T C -0.684 174.010 174.700 -0.009 0.000 1.119 68 T CA -0.870 61.177 62.100 -0.087 0.000 1.007 68 T CB 1.232 70.016 68.868 -0.140 0.000 1.225 68 T HN 0.122 nan 8.240 nan 0.000 0.515 69 L N 1.143 122.435 121.223 0.116 0.000 2.319 69 L HA 0.675 5.015 4.340 -0.000 0.000 0.267 69 L C -0.537 176.513 176.870 0.299 0.000 1.011 69 L CA -1.553 53.395 54.840 0.181 0.000 0.818 69 L CB 2.398 44.567 42.059 0.184 0.000 1.316 69 L HN 0.555 nan 8.230 nan 0.000 0.432 70 V N 2.781 122.891 119.914 0.327 0.000 2.408 70 V HA 0.242 4.362 4.120 -0.000 0.000 0.267 70 V C 1.097 177.324 176.094 0.222 0.000 1.047 70 V CA -0.493 62.034 62.300 0.378 0.000 0.937 70 V CB 0.892 33.013 31.823 0.497 0.000 0.999 70 V HN 0.716 nan 8.190 nan 0.000 0.472 71 R N 3.047 123.639 120.500 0.154 0.000 2.062 71 R HA 0.029 4.369 4.340 -0.000 0.000 0.229 71 R C 0.654 177.021 176.300 0.113 0.000 1.128 71 R CA 0.982 57.146 56.100 0.105 0.000 0.960 71 R CB 0.127 30.479 30.300 0.087 0.000 0.855 71 R HN 0.953 nan 8.270 nan 0.000 0.432 72 Q N -1.162 118.691 119.800 0.088 0.000 2.472 72 Q HA 0.495 4.835 4.340 -0.000 0.000 0.281 72 Q C -1.651 174.350 176.000 0.002 0.000 0.997 72 Q CA -0.748 55.097 55.803 0.069 0.000 0.828 72 Q CB 2.165 30.949 28.738 0.077 0.000 1.443 72 Q HN -0.158 nan 8.270 nan 0.000 0.390 73 V N 1.680 121.586 119.914 -0.014 0.000 2.638 73 V HA 0.451 4.571 4.120 -0.000 0.000 0.306 73 V C -1.205 174.863 176.094 -0.045 0.000 1.052 73 V CA -0.835 61.404 62.300 -0.102 0.000 0.885 73 V CB 1.992 33.682 31.823 -0.221 0.000 0.999 73 V HN 0.839 nan 8.190 nan 0.000 0.424 74 N N 4.479 123.163 118.700 -0.026 0.000 2.419 74 N HA 0.632 5.372 4.740 -0.000 0.000 0.277 74 N C -1.140 174.352 175.510 -0.029 0.000 1.006 74 N CA -0.701 52.345 53.050 -0.007 0.000 0.923 74 N CB 1.297 39.795 38.487 0.019 0.000 1.140 74 N HN 0.378 nan 8.380 nan 0.000 0.488 75 L N 1.179 122.388 121.223 -0.022 0.000 2.343 75 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 75 L C 0.258 177.117 176.870 -0.018 0.000 1.056 75 L CA -0.559 54.267 54.840 -0.022 0.000 0.804 75 L CB 0.883 42.936 42.059 -0.010 0.000 1.203 75 L HN 0.614 nan 8.230 nan 0.000 0.440 76 D N 2.190 122.579 120.400 -0.019 0.000 2.336 76 D HA 0.081 4.721 4.640 -0.000 0.000 0.249 76 D C 1.014 177.308 176.300 -0.010 0.000 1.213 76 D CA -0.242 53.748 54.000 -0.016 0.000 0.870 76 D CB 0.980 41.769 40.800 -0.017 0.000 1.076 76 D HN 0.312 nan 8.370 nan 0.000 0.483 77 K N 3.563 123.957 120.400 -0.009 0.000 2.218 77 K HA -0.130 4.189 4.320 -0.000 0.000 0.205 77 K C 0.539 177.137 176.600 -0.004 0.000 1.046 77 K CA 0.771 57.055 56.287 -0.005 0.000 0.933 77 K CB -0.119 32.377 32.500 -0.006 0.000 0.728 77 K HN 0.496 nan 8.250 nan 0.000 0.454 78 R N 1.402 121.899 120.500 -0.005 0.000 4.518 78 R HA 0.167 4.507 4.340 -0.000 0.000 0.243 78 R C 0.168 176.467 176.300 -0.002 0.000 1.720 78 R CA -0.067 56.031 56.100 -0.004 0.000 1.526 78 R CB 0.105 30.402 30.300 -0.006 0.000 1.425 78 R HN 0.123 nan 8.270 nan 0.000 0.787 79 R N 0.150 120.650 120.500 0.001 0.000 1.905 79 R HA -0.135 4.205 4.340 -0.000 0.000 0.435 79 R C 0.885 177.189 176.300 0.006 0.000 0.305 79 R CA 0.887 56.989 56.100 0.004 0.000 1.385 79 R CB -1.059 29.242 30.300 0.002 0.000 1.970 79 R HN 0.697 nan 8.270 nan 0.000 0.242 80 R N 0.253 120.755 120.500 0.003 0.000 4.163 80 R HA -0.247 4.093 4.340 -0.000 0.000 0.414 80 R C 0.161 176.459 176.300 -0.002 0.000 0.812 80 R CA 2.258 58.360 56.100 0.004 0.000 1.753 80 R CB -1.747 28.563 30.300 0.015 0.000 2.368 80 R HN 0.249 nan 8.270 nan 0.000 0.471 81 R N 3.097 123.597 120.500 -0.000 0.000 4.082 81 R HA -0.063 4.277 4.340 -0.000 0.000 0.210 81 R C -1.742 174.542 176.300 -0.027 0.000 0.488 81 R CA 0.515 56.612 56.100 -0.006 0.000 0.946 81 R CB 0.070 30.366 30.300 -0.007 0.000 0.976 81 R HN 0.386 nan 8.270 nan 0.000 0.301 82 P HA -0.094 nan 4.420 nan 0.000 0.263 82 P C -0.528 176.711 177.300 -0.102 0.000 1.175 82 P CA 0.600 63.646 63.100 -0.089 0.000 0.761 82 P CB 0.533 32.150 31.700 -0.138 0.000 0.794 83 E N 0.485 120.635 120.200 -0.084 0.000 2.465 83 E HA 0.055 4.405 4.350 -0.000 0.000 0.209 83 E C 0.414 177.005 176.600 -0.015 0.000 0.951 83 E CA 0.091 56.458 56.400 -0.054 0.000 0.997 83 E CB 0.408 30.091 29.700 -0.028 0.000 1.025 83 E HN 0.583 nan 8.360 nan 0.000 0.500 84 H N -0.098 118.850 119.070 -0.203 0.000 3.151 84 H HA 0.219 4.775 4.556 -0.000 0.000 0.333 84 H C -1.616 173.536 175.328 -0.293 0.000 1.093 84 H CA -0.626 55.287 56.048 -0.225 0.000 1.342 84 H CB 1.639 31.315 29.762 -0.142 0.000 1.983 84 H HN -0.054 nan 8.280 nan 0.000 0.503 85 V N 1.798 121.122 119.914 -0.984 0.000 2.628 85 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 85 V C -0.469 175.064 176.094 -0.934 0.000 1.045 85 V CA -0.799 60.971 62.300 -0.884 0.000 0.905 85 V CB 1.945 33.132 31.823 -1.061 0.000 0.997 85 V HN 0.618 nan 8.190 nan 0.000 0.436 86 D N 3.114 123.184 120.400 -0.550 0.000 2.192 86 D HA 0.627 5.267 4.640 -0.000 0.000 0.246 86 D C -1.098 174.985 176.300 -0.363 0.000 1.042 86 D CA 0.179 53.979 54.000 -0.334 0.000 0.847 86 D CB 1.687 42.504 40.800 0.029 0.000 1.186 86 D HN 0.608 nan 8.370 nan 0.000 0.461 87 F N 1.973 121.739 119.950 -0.306 0.000 2.460 87 F HA 0.339 4.866 4.527 -0.000 0.000 0.341 87 F C -0.379 175.257 175.800 -0.274 0.000 1.130 87 F CA -1.207 56.677 58.000 -0.195 0.000 0.962 87 F CB 1.272 40.193 39.000 -0.132 0.000 1.171 87 F HN 0.217 nan 8.300 nan 0.000 0.436 88 F N 5.131 125.040 119.950 -0.067 0.000 2.375 88 F HA 0.388 4.915 4.527 -0.000 0.000 0.362 88 F C -0.049 175.736 175.800 -0.025 0.000 1.129 88 F CA -0.943 56.995 58.000 -0.103 0.000 1.154 88 F CB 0.635 39.633 39.000 -0.004 0.000 1.205 88 F HN 0.051 nan 8.300 nan 0.000 0.513 89 V N 7.651 127.367 119.914 -0.331 0.000 2.416 89 V HA -0.138 3.982 4.120 -0.000 0.000 0.267 89 V C 0.470 176.278 176.094 -0.476 0.000 1.007 89 V CA -0.021 62.098 62.300 -0.302 0.000 1.102 89 V CB -0.741 30.968 31.823 -0.190 0.000 1.035 89 V HN 0.490 nan 8.190 nan 0.000 0.473 90 L N 4.978 126.026 121.223 -0.291 0.000 2.514 90 L HA 0.115 4.455 4.340 -0.000 0.000 0.280 90 L C 0.822 177.591 176.870 -0.169 0.000 1.223 90 L CA 1.309 56.017 54.840 -0.220 0.000 0.864 90 L CB 0.962 42.984 42.059 -0.062 0.000 1.118 90 L HN 0.765 nan 8.230 nan 0.000 0.494 91 S N 0.048 115.677 115.700 -0.119 0.000 2.702 91 S HA 0.398 4.868 4.470 -0.000 0.000 0.272 91 S C -0.600 173.995 174.600 -0.008 0.000 1.068 91 S CA -0.144 58.032 58.200 -0.041 0.000 0.964 91 S CB 0.776 63.990 63.200 0.023 0.000 1.307 91 S HN 0.754 nan 8.310 nan 0.000 0.567 92 D N 0.597 121.006 120.400 0.015 0.000 3.008 92 D HA 0.296 4.936 4.640 -0.000 0.000 0.312 92 D C -0.249 176.069 176.300 0.030 0.000 1.361 92 D CA -0.472 53.536 54.000 0.015 0.000 0.858 92 D CB 0.060 40.862 40.800 0.004 0.000 1.098 92 D HN 0.395 nan 8.370 nan 0.000 0.482 93 E N -0.740 119.486 120.200 0.043 0.000 2.410 93 E HA 0.290 4.640 4.350 -0.000 0.000 0.269 93 E C -2.445 174.187 176.600 0.052 0.000 0.937 93 E CA -2.404 54.027 56.400 0.050 0.000 0.793 93 E CB 0.755 30.495 29.700 0.067 0.000 1.314 93 E HN -0.217 nan 8.360 nan 0.000 0.447 94 P HA -0.011 nan 4.420 nan 0.000 0.250 94 P C 0.051 177.377 177.300 0.044 0.000 1.239 94 P CA 0.267 63.388 63.100 0.034 0.000 0.756 94 P CB -0.127 31.586 31.700 0.022 0.000 1.013 95 V N 1.179 121.143 119.914 0.083 0.000 3.178 95 V HA -0.247 3.873 4.120 -0.000 0.000 0.282 95 V C 1.064 177.188 176.094 0.049 0.000 1.226 95 V CA 0.844 63.217 62.300 0.122 0.000 1.314 95 V CB -1.076 30.884 31.823 0.229 0.000 0.775 95 V HN 0.363 nan 8.190 nan 0.000 0.409 96 E N 6.535 126.732 120.200 -0.004 0.000 2.437 96 E HA 0.427 4.777 4.350 -0.000 0.000 0.263 96 E C 0.209 176.739 176.600 -0.117 0.000 1.030 96 E CA 0.205 56.562 56.400 -0.072 0.000 0.934 96 E CB 0.578 30.216 29.700 -0.102 0.000 0.943 96 E HN 0.772 nan 8.360 nan 0.000 0.444 97 M N -0.637 118.852 119.600 -0.185 0.000 3.147 97 M HA 0.385 4.865 4.480 -0.000 0.000 0.276 97 M C -1.860 174.240 176.300 -0.334 0.000 1.211 97 M CA -0.994 54.165 55.300 -0.234 0.000 0.820 97 M CB 1.235 33.803 32.600 -0.055 0.000 1.621 97 M HN 0.263 nan 8.290 nan 0.000 0.507 98 Y N 0.324 120.644 120.300 0.033 0.000 2.342 98 Y HA 0.730 5.280 4.550 -0.000 0.000 0.334 98 Y C -0.532 175.454 175.900 0.145 0.000 1.067 98 Y CA -0.705 57.445 58.100 0.084 0.000 1.128 98 Y CB 2.087 40.604 38.460 0.096 0.000 1.200 98 Y HN 0.445 nan 8.280 nan 0.000 0.464 99 V N 5.508 125.580 119.914 0.265 0.000 2.483 99 V HA 0.367 4.487 4.120 -0.000 0.000 0.297 99 V C -2.420 173.700 176.094 0.043 0.000 1.027 99 V CA -2.636 59.758 62.300 0.158 0.000 0.855 99 V CB 1.976 33.832 31.823 0.054 0.000 0.995 99 V HN 0.578 nan 8.190 nan 0.000 0.424 100 P HA 0.049 nan 4.420 nan 0.000 0.261 100 P C -0.927 176.292 177.300 -0.134 0.000 1.173 100 P CA 0.085 63.025 63.100 -0.266 0.000 0.760 100 P CB 0.299 31.790 31.700 -0.349 0.000 0.783 101 L N 5.168 126.258 121.223 -0.223 0.000 2.287 101 L HA 0.368 4.708 4.340 -0.000 0.000 0.287 101 L C 0.794 177.379 176.870 -0.475 0.000 1.022 101 L CA 0.137 54.765 54.840 -0.354 0.000 0.814 101 L CB 1.057 42.799 42.059 -0.528 0.000 1.217 101 L HN 0.198 nan 8.230 nan 0.000 0.420 102 R N 3.707 123.963 120.500 -0.407 0.000 2.233 102 R HA 0.341 4.681 4.340 -0.000 0.000 0.334 102 R C -1.111 174.986 176.300 -0.339 0.000 1.037 102 R CA -0.509 55.365 56.100 -0.378 0.000 0.920 102 R CB 0.446 30.468 30.300 -0.463 0.000 1.137 102 R HN 0.289 nan 8.270 nan 0.000 0.492 103 F N 2.644 122.558 119.950 -0.061 0.000 2.494 103 F HA 0.073 4.600 4.527 -0.000 0.000 0.351 103 F C 0.682 176.451 175.800 -0.052 0.000 1.205 103 F CA -0.267 57.708 58.000 -0.041 0.000 1.125 103 F CB 0.562 39.545 39.000 -0.028 0.000 1.268 103 F HN 0.109 nan 8.300 nan 0.000 0.593 104 V N 3.918 123.883 119.914 0.085 0.000 2.439 104 V HA 0.834 4.954 4.120 -0.000 0.000 0.282 104 V C 0.121 176.246 176.094 0.052 0.000 1.039 104 V CA 0.019 62.338 62.300 0.031 0.000 0.913 104 V CB 0.882 32.692 31.823 -0.021 0.000 0.983 104 V HN 0.936 nan 8.190 nan 0.000 0.460 105 G N 3.994 112.814 108.800 0.033 0.000 3.355 105 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 105 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 105 G C -0.413 174.500 174.900 0.021 0.000 1.097 105 G CA -0.411 44.704 45.100 0.025 0.000 0.881 105 G HN 1.410 nan 8.290 nan 0.000 0.550 106 T N 2.799 117.357 114.554 0.008 0.000 2.737 106 T HA 0.644 4.994 4.350 -0.000 0.000 0.296 106 T C -1.357 173.339 174.700 -0.008 0.000 0.922 106 T CA -1.027 61.072 62.100 -0.001 0.000 1.079 106 T CB 1.863 70.729 68.868 -0.003 0.000 0.892 106 T HN 0.608 nan 8.240 nan 0.000 0.514 107 P HA 0.167 nan 4.420 nan 0.000 0.271 107 P C 1.009 178.297 177.300 -0.021 0.000 1.233 107 P CA -0.393 62.692 63.100 -0.025 0.000 0.789 107 P CB 0.556 32.229 31.700 -0.045 0.000 0.951 108 A N 2.481 125.289 122.820 -0.019 0.000 1.997 108 A HA -0.095 4.225 4.320 -0.000 0.000 0.221 108 A C 1.749 179.323 177.584 -0.017 0.000 1.172 108 A CA 1.684 53.712 52.037 -0.015 0.000 0.645 108 A CB -1.728 17.264 19.000 -0.014 0.000 0.813 108 A HN 0.718 nan 8.150 nan 0.000 0.454 109 G N -0.897 107.889 108.800 -0.023 0.000 2.687 109 G HA2 0.344 4.304 3.960 -0.000 0.000 0.288 109 G HA3 0.344 4.304 3.960 -0.000 0.000 0.288 109 G C 0.190 175.078 174.900 -0.021 0.000 0.713 109 G CA 0.726 45.812 45.100 -0.024 0.000 2.023 109 G HN 1.012 nan 8.290 nan 0.000 0.529 110 V N 2.007 121.911 119.914 -0.015 0.000 4.159 110 V HA 0.048 4.168 4.120 -0.000 0.000 0.311 110 V C 1.904 177.992 176.094 -0.010 0.000 1.812 110 V CA 0.526 62.819 62.300 -0.012 0.000 1.418 110 V CB -0.510 31.305 31.823 -0.012 0.000 1.026 110 V HN 0.554 nan 8.190 nan 0.000 0.345 111 R N 2.133 122.628 120.500 -0.009 0.000 2.124 111 R HA 0.210 4.550 4.340 -0.000 0.000 0.215 111 R C 1.428 177.724 176.300 -0.007 0.000 1.145 111 R CA 1.918 58.013 56.100 -0.008 0.000 0.898 111 R CB -0.906 29.390 30.300 -0.007 0.000 0.790 111 R HN 0.579 nan 8.270 nan 0.000 0.458 112 A N 0.732 123.548 122.820 -0.007 0.000 2.840 112 A HA 0.443 4.763 4.320 -0.000 0.000 0.269 112 A C 0.245 177.825 177.584 -0.007 0.000 1.439 112 A CA 0.583 52.616 52.037 -0.006 0.000 1.083 112 A CB -0.982 18.015 19.000 -0.006 0.000 1.019 112 A HN 0.824 nan 8.150 nan 0.000 0.607 113 G N -1.693 107.102 108.800 -0.008 0.000 2.603 113 G HA2 0.540 4.500 3.960 -0.000 0.000 0.686 113 G HA3 0.540 4.500 3.960 -0.000 0.000 0.686 113 G C 0.116 175.009 174.900 -0.011 0.000 1.286 113 G CA -0.347 44.748 45.100 -0.008 0.000 0.871 113 G HN 2.447 nan 8.290 nan 0.000 0.568 114 G N -2.383 106.410 108.800 -0.012 0.000 2.318 114 G HA2 0.648 4.608 3.960 -0.000 0.000 0.302 114 G HA3 0.648 4.608 3.960 -0.000 0.000 0.302 114 G C -1.306 173.582 174.900 -0.019 0.000 1.633 114 G CA 0.520 45.610 45.100 -0.017 0.000 0.965 114 G HN 1.954 nan 8.290 nan 0.000 0.698 115 V N 1.721 121.620 119.914 -0.024 0.000 2.789 115 V HA 0.509 4.629 4.120 -0.000 0.000 0.300 115 V C -0.043 176.027 176.094 -0.040 0.000 1.184 115 V CA -0.682 61.602 62.300 -0.027 0.000 0.930 115 V CB 1.779 33.591 31.823 -0.019 0.000 1.041 115 V HN 1.105 nan 8.190 nan 0.000 0.430 116 L N 4.466 125.658 121.223 -0.052 0.000 2.313 116 L HA 0.516 4.856 4.340 -0.000 0.000 0.282 116 L C 0.304 177.128 176.870 -0.076 0.000 1.092 116 L CA 0.121 54.910 54.840 -0.086 0.000 0.831 116 L CB 0.941 42.928 42.059 -0.120 0.000 1.159 116 L HN 0.869 nan 8.230 nan 0.000 0.442 117 Q N 4.942 124.696 119.800 -0.077 0.000 2.421 117 Q HA 0.119 4.459 4.340 -0.000 0.000 0.242 117 Q C -0.054 175.904 176.000 -0.070 0.000 1.024 117 Q CA -0.466 55.308 55.803 -0.049 0.000 0.891 117 Q CB 0.703 29.424 28.738 -0.029 0.000 1.222 117 Q HN 0.737 nan 8.270 nan 0.000 0.483 118 E N 5.122 125.295 120.200 -0.045 0.000 2.860 118 E HA 0.026 4.376 4.350 -0.000 0.000 0.318 118 E C -0.497 176.162 176.600 0.098 0.000 1.481 118 E CA -0.160 56.235 56.400 -0.008 0.000 1.613 118 E CB -0.534 29.233 29.700 0.112 0.000 1.279 118 E HN 0.624 nan 8.360 nan 0.000 0.489 119 I N 2.395 123.004 120.570 0.065 0.000 2.996 119 I HA -0.120 4.050 4.170 -0.000 0.000 0.285 119 I C 0.190 176.460 176.117 0.256 0.000 1.173 119 I CA 0.909 62.276 61.300 0.112 0.000 1.396 119 I CB -1.150 36.901 38.000 0.086 0.000 1.470 119 I HN 0.606 nan 8.210 nan 0.000 0.586 120 H N 4.052 123.185 119.070 0.104 0.000 3.604 120 H HA -0.103 4.453 4.556 -0.000 0.000 0.391 120 H C 1.044 176.469 175.328 0.162 0.000 1.269 120 H CA -0.393 55.727 56.048 0.119 0.000 1.370 120 H CB -0.060 29.783 29.762 0.136 0.000 1.450 120 H HN 0.666 nan 8.280 nan 0.000 0.443 121 R N 1.240 121.900 120.500 0.267 0.000 2.088 121 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 121 R C 0.986 177.300 176.300 0.024 0.000 1.136 121 R CA 2.283 58.468 56.100 0.141 0.000 0.926 121 R CB -0.174 30.165 30.300 0.064 0.000 0.837 121 R HN 0.590 nan 8.270 nan 0.000 0.429 122 D N -1.038 119.401 120.400 0.064 0.000 2.496 122 D HA 0.469 5.109 4.640 -0.000 0.000 0.283 122 D C 0.028 176.308 176.300 -0.034 0.000 1.214 122 D CA -0.518 53.498 54.000 0.026 0.000 1.089 122 D CB 0.929 41.838 40.800 0.182 0.000 1.141 122 D HN 0.116 nan 8.370 nan 0.000 0.580 123 I N -1.857 118.783 120.570 0.118 0.000 2.793 123 I HA 0.205 4.375 4.170 -0.000 0.000 0.295 123 I C -1.871 174.386 176.117 0.232 0.000 1.610 123 I CA -1.092 60.245 61.300 0.062 0.000 0.986 123 I CB 1.608 39.492 38.000 -0.193 0.000 1.402 123 I HN 0.428 nan 8.210 nan 0.000 0.500 124 L N 6.909 128.232 121.223 0.167 0.000 2.417 124 L HA 0.741 5.081 4.340 -0.000 0.000 0.268 124 L C -0.870 175.948 176.870 -0.086 0.000 1.158 124 L CA 0.395 55.130 54.840 -0.176 0.000 0.819 124 L CB 1.438 43.357 42.059 -0.232 0.000 1.112 124 L HN 0.430 nan 8.230 nan 0.000 0.458 125 V N 4.491 124.334 119.914 -0.119 0.000 3.167 125 V HA 0.420 4.540 4.120 -0.000 0.000 0.293 125 V C -1.431 174.626 176.094 -0.063 0.000 1.379 125 V CA -0.983 61.280 62.300 -0.062 0.000 1.019 125 V CB 2.220 34.022 31.823 -0.034 0.000 1.115 125 V HN 0.865 nan 8.190 nan 0.000 0.442 126 K N 3.573 123.951 120.400 -0.037 0.000 2.293 126 K HA 0.800 5.120 4.320 -0.000 0.000 0.267 126 K C -1.556 175.038 176.600 -0.011 0.000 1.010 126 K CA -0.312 55.961 56.287 -0.023 0.000 0.875 126 K CB 1.637 34.127 32.500 -0.016 0.000 1.106 126 K HN 0.712 nan 8.250 nan 0.000 0.450 127 V N 1.820 121.733 119.914 -0.002 0.000 3.232 127 V HA 0.387 4.507 4.120 -0.000 0.000 0.303 127 V C -1.261 174.841 176.094 0.014 0.000 1.311 127 V CA -0.655 61.646 62.300 0.002 0.000 1.061 127 V CB 2.438 34.260 31.823 -0.003 0.000 1.085 127 V HN 0.813 nan 8.190 nan 0.000 0.447 128 S N 2.430 118.137 115.700 0.012 0.000 2.586 128 S HA 0.503 4.973 4.470 -0.000 0.000 0.274 128 S C -1.907 172.703 174.600 0.017 0.000 1.281 128 S CA -1.109 57.101 58.200 0.017 0.000 1.035 128 S CB 1.590 64.796 63.200 0.010 0.000 0.962 128 S HN 0.688 nan 8.310 nan 0.000 0.512 129 P HA -0.076 nan 4.420 nan 0.000 0.223 129 P C 0.579 177.885 177.300 0.011 0.000 1.140 129 P CA 1.040 64.153 63.100 0.021 0.000 0.783 129 P CB 0.217 31.926 31.700 0.014 0.000 0.759 130 R N -0.347 120.155 120.500 0.003 0.000 2.051 130 R HA 0.074 4.414 4.340 -0.000 0.000 0.218 130 R C 1.660 177.955 176.300 -0.008 0.000 1.188 130 R CA 1.058 57.155 56.100 -0.005 0.000 0.992 130 R CB -1.300 28.995 30.300 -0.009 0.000 0.883 130 R HN 0.230 nan 8.270 nan 0.000 0.444 131 N N 2.023 120.718 118.700 -0.009 0.000 2.551 131 N HA -0.057 4.682 4.740 -0.000 0.000 0.199 131 N C -0.193 175.307 175.510 -0.017 0.000 1.277 131 N CA 0.348 53.388 53.050 -0.017 0.000 0.870 131 N CB -0.220 38.257 38.487 -0.017 0.000 1.028 131 N HN 0.252 nan 8.380 nan 0.000 0.452 132 I N 3.310 123.878 120.570 -0.003 0.000 2.769 132 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 132 I C -1.220 174.896 176.117 -0.002 0.000 1.173 132 I CA -0.928 60.377 61.300 0.009 0.000 1.389 132 I CB -0.059 37.964 38.000 0.038 0.000 1.404 132 I HN -0.031 nan 8.210 nan 0.000 0.544 133 P HA -0.007 nan 4.420 nan 0.000 0.280 133 P C 0.203 177.489 177.300 -0.022 0.000 1.278 133 P CA -0.072 62.983 63.100 -0.075 0.000 0.787 133 P CB 0.997 32.633 31.700 -0.106 0.000 1.163 134 E N -1.564 118.573 120.200 -0.107 0.000 2.399 134 E HA 0.116 4.466 4.350 -0.000 0.000 0.205 134 E C -0.058 176.656 176.600 0.190 0.000 0.906 134 E CA 0.010 56.475 56.400 0.109 0.000 0.998 134 E CB 0.387 30.089 29.700 0.005 0.000 1.002 134 E HN 0.474 nan 8.360 nan 0.000 0.501 135 F N -1.655 118.309 119.950 0.023 0.000 3.569 135 F HA 0.467 4.994 4.527 -0.000 0.000 0.328 135 F C -1.862 173.901 175.800 -0.062 0.000 1.077 135 F CA -1.322 56.651 58.000 -0.046 0.000 0.832 135 F CB 0.964 39.932 39.000 -0.055 0.000 1.588 135 F HN -0.281 nan 8.300 nan 0.000 0.482 136 I N 1.526 122.326 120.570 0.382 0.000 2.608 136 I HA 0.187 4.357 4.170 -0.000 0.000 0.280 136 I C -1.007 175.194 176.117 0.140 0.000 1.186 136 I CA -0.571 60.830 61.300 0.167 0.000 1.081 136 I CB 1.885 39.889 38.000 0.006 0.000 1.272 136 I HN 0.760 nan 8.210 nan 0.000 0.460 137 E N 6.110 126.443 120.200 0.221 0.000 2.408 137 E HA 0.510 4.860 4.350 -0.000 0.000 0.259 137 E C -1.104 175.506 176.600 0.017 0.000 1.110 137 E CA -0.493 55.951 56.400 0.072 0.000 0.929 137 E CB 1.734 31.513 29.700 0.131 0.000 0.971 137 E HN 0.226 nan 8.360 nan 0.000 0.438 138 V N 2.195 122.122 119.914 0.021 0.000 2.655 138 V HA 0.049 4.169 4.120 -0.000 0.000 0.301 138 V C -1.081 175.098 176.094 0.142 0.000 1.082 138 V CA -1.053 61.312 62.300 0.109 0.000 0.899 138 V CB 1.755 33.720 31.823 0.235 0.000 1.014 138 V HN 0.871 nan 8.190 nan 0.000 0.429 139 D N 3.420 123.878 120.400 0.096 0.000 2.745 139 D HA -0.028 4.612 4.640 -0.000 0.000 0.229 139 D C 1.191 177.531 176.300 0.066 0.000 1.088 139 D CA -0.070 53.972 54.000 0.070 0.000 1.054 139 D CB 0.975 41.801 40.800 0.044 0.000 1.132 139 D HN 0.295 nan 8.370 nan 0.000 0.464 140 V N 1.422 121.393 119.914 0.096 0.000 3.026 140 V HA -0.281 3.839 4.120 -0.000 0.000 0.265 140 V C 2.034 178.132 176.094 0.007 0.000 1.121 140 V CA 2.088 64.412 62.300 0.040 0.000 1.142 140 V CB -0.704 31.135 31.823 0.027 0.000 0.730 140 V HN 0.562 nan 8.190 nan 0.000 0.503 141 S N 1.080 116.791 115.700 0.019 0.000 2.378 141 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 141 S C 1.578 176.175 174.600 -0.004 0.000 1.052 141 S CA 1.366 59.570 58.200 0.007 0.000 1.084 141 S CB -1.492 61.714 63.200 0.011 0.000 0.950 141 S HN 1.080 nan 8.310 nan 0.000 0.440 142 G N 2.682 111.481 108.800 -0.002 0.000 2.985 142 G HA2 0.520 4.479 3.960 -0.000 0.000 0.282 142 G HA3 0.520 4.479 3.960 -0.000 0.000 0.282 142 G C -0.628 174.260 174.900 -0.019 0.000 0.791 142 G CA -0.324 44.770 45.100 -0.009 0.000 1.934 142 G HN 0.331 nan 8.290 nan 0.000 0.563 143 L N 0.619 121.826 121.223 -0.026 0.000 2.434 143 L HA 0.648 4.988 4.340 -0.000 0.000 0.260 143 L C -1.002 175.847 176.870 -0.035 0.000 0.983 143 L CA -0.721 54.095 54.840 -0.040 0.000 0.820 143 L CB 2.482 44.504 42.059 -0.062 0.000 1.361 143 L HN 0.234 nan 8.230 nan 0.000 0.410 144 E N 1.236 121.415 120.200 -0.035 0.000 2.343 144 E HA 0.350 4.700 4.350 -0.000 0.000 0.270 144 E C 1.012 177.594 176.600 -0.030 0.000 0.895 144 E CA -0.575 55.808 56.400 -0.028 0.000 0.767 144 E CB 2.208 31.896 29.700 -0.020 0.000 1.248 144 E HN 0.563 nan 8.360 nan 0.000 0.440 145 I N -0.622 119.933 120.570 -0.026 0.000 2.181 145 I HA -0.145 4.025 4.170 -0.000 0.000 0.247 145 I C 1.155 177.261 176.117 -0.019 0.000 1.081 145 I CA 1.886 63.172 61.300 -0.024 0.000 1.340 145 I CB -0.532 37.458 38.000 -0.018 0.000 1.036 145 I HN 0.417 nan 8.210 nan 0.000 0.417 146 G N 1.377 110.169 108.800 -0.015 0.000 3.541 146 G HA2 0.363 4.323 3.960 -0.000 0.000 0.253 146 G HA3 0.363 4.323 3.960 -0.000 0.000 0.253 146 G C -0.952 173.942 174.900 -0.011 0.000 1.017 146 G CA 0.011 45.105 45.100 -0.009 0.000 1.832 146 G HN 0.526 nan 8.290 nan 0.000 0.649 147 D N -1.129 119.261 120.400 -0.017 0.000 2.683 147 D HA 0.565 5.205 4.640 -0.000 0.000 0.246 147 D C -0.761 175.516 176.300 -0.038 0.000 1.238 147 D CA -0.273 53.712 54.000 -0.025 0.000 0.759 147 D CB 1.772 42.552 40.800 -0.033 0.000 1.349 147 D HN 0.314 nan 8.370 nan 0.000 0.426 148 S N 0.798 116.465 115.700 -0.055 0.000 2.565 148 S HA 0.680 5.150 4.470 -0.000 0.000 0.274 148 S C -1.874 172.600 174.600 -0.210 0.000 1.144 148 S CA -1.099 57.052 58.200 -0.082 0.000 0.849 148 S CB 0.991 64.195 63.200 0.006 0.000 1.103 148 S HN 0.649 nan 8.310 nan 0.000 0.455 149 L N 0.635 121.709 121.223 -0.248 0.000 2.341 149 L HA 0.909 5.249 4.340 -0.000 0.000 0.267 149 L C -0.056 176.612 176.870 -0.335 0.000 1.009 149 L CA -0.817 53.780 54.840 -0.405 0.000 0.819 149 L CB -0.031 41.922 42.059 -0.177 0.000 1.323 149 L HN 1.207 nan 8.230 nan 0.000 0.425 150 H N 1.153 120.255 119.070 0.053 0.000 4.855 150 H HA 0.613 5.169 4.556 -0.000 0.000 0.100 150 H C 1.400 176.768 175.328 0.067 0.000 1.272 150 H CA 0.405 56.495 56.048 0.070 0.000 0.815 150 H CB -0.764 29.035 29.762 0.062 0.000 1.345 150 H HN 0.667 nan 8.280 nan 0.000 0.139 151 A N 0.867 123.923 122.820 0.393 0.000 2.974 151 A HA -0.311 4.009 4.320 -0.000 0.000 0.263 151 A C 2.233 179.890 177.584 0.122 0.000 0.740 151 A CA 3.064 55.229 52.037 0.213 0.000 1.231 151 A CB -1.540 17.587 19.000 0.210 0.000 0.669 151 A HN 0.613 nan 8.150 nan 0.000 0.472 152 S N -0.319 115.434 115.700 0.089 0.000 2.558 152 S HA 0.063 4.533 4.470 -0.000 0.000 0.217 152 S C -0.163 174.465 174.600 0.046 0.000 0.975 152 S CA 0.612 58.846 58.200 0.057 0.000 0.912 152 S CB -0.939 62.287 63.200 0.044 0.000 0.776 152 S HN 0.492 nan 8.310 nan 0.000 0.526 153 D N 2.300 122.727 120.400 0.045 0.000 2.512 153 D HA 0.232 4.872 4.640 -0.000 0.000 0.283 153 D C -0.539 175.790 176.300 0.047 0.000 1.456 153 D CA 0.925 54.943 54.000 0.031 0.000 1.224 153 D CB -0.372 40.429 40.800 0.003 0.000 1.140 153 D HN 0.332 nan 8.370 nan 0.000 0.553 154 L N 0.791 122.036 121.223 0.036 0.000 2.983 154 L HA 0.162 4.502 4.340 -0.000 0.000 0.249 154 L C -0.237 176.644 176.870 0.018 0.000 0.963 154 L CA -0.974 53.884 54.840 0.030 0.000 1.011 154 L CB 1.740 43.813 42.059 0.023 0.000 1.607 154 L HN 0.010 nan 8.230 nan 0.000 0.447 155 K N 2.636 123.044 120.400 0.013 0.000 2.349 155 K HA 0.417 4.737 4.320 -0.000 0.000 0.288 155 K C -0.731 175.867 176.600 -0.004 0.000 1.058 155 K CA -0.339 55.952 56.287 0.006 0.000 0.953 155 K CB 0.532 33.035 32.500 0.005 0.000 0.997 155 K HN 0.492 nan 8.250 nan 0.000 0.477 156 L N 8.312 129.533 121.223 -0.004 0.000 2.556 156 L HA 0.251 4.591 4.340 -0.000 0.000 0.245 156 L C -1.542 175.319 176.870 -0.014 0.000 1.174 156 L CA -1.809 53.026 54.840 -0.008 0.000 1.117 156 L CB 0.332 42.391 42.059 -0.002 0.000 1.409 156 L HN 0.610 nan 8.230 nan 0.000 0.411 157 P HA 0.038 nan 4.420 nan 0.000 0.273 157 P C -2.491 174.793 177.300 -0.027 0.000 1.248 157 P CA -0.842 62.239 63.100 -0.032 0.000 0.817 157 P CB -0.573 31.096 31.700 -0.052 0.000 0.995 158 P HA 0.064 nan 4.420 nan 0.000 0.263 158 P C 1.087 178.374 177.300 -0.022 0.000 1.195 158 P CA 1.648 64.734 63.100 -0.023 0.000 0.762 158 P CB -0.275 31.410 31.700 -0.025 0.000 0.799 159 G N 2.200 110.991 108.800 -0.015 0.000 3.329 159 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 159 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 159 G C 0.236 175.129 174.900 -0.011 0.000 1.358 159 G CA 0.007 45.100 45.100 -0.012 0.000 0.856 159 G HN 0.564 nan 8.290 nan 0.000 0.551 160 V N 2.087 121.991 119.914 -0.016 0.000 2.583 160 V HA 0.342 4.462 4.120 -0.000 0.000 0.302 160 V C 0.549 176.635 176.094 -0.013 0.000 1.033 160 V CA 1.599 63.889 62.300 -0.017 0.000 1.194 160 V CB 1.099 32.907 31.823 -0.025 0.000 0.879 160 V HN 0.569 nan 8.190 nan 0.000 0.482 161 E N 4.874 125.067 120.200 -0.012 0.000 2.182 161 E HA 0.325 4.675 4.350 -0.000 0.000 0.258 161 E C -0.537 176.057 176.600 -0.010 0.000 0.879 161 E CA -0.795 55.600 56.400 -0.008 0.000 0.754 161 E CB 1.170 30.867 29.700 -0.005 0.000 1.162 161 E HN 0.571 nan 8.360 nan 0.000 0.419 162 L N 3.492 124.712 121.223 -0.005 0.000 2.678 162 L HA -0.022 4.318 4.340 -0.000 0.000 0.285 162 L C -0.301 176.568 176.870 -0.003 0.000 1.233 162 L CA 1.116 55.955 54.840 -0.002 0.000 0.920 162 L CB 0.000 42.065 42.059 0.009 0.000 1.176 162 L HN 0.748 nan 8.230 nan 0.000 0.495 163 A N 5.781 128.596 122.820 -0.010 0.000 3.219 163 A HA 0.554 4.874 4.320 -0.000 0.000 0.314 163 A C 0.240 177.830 177.584 0.010 0.000 1.081 163 A CA -0.421 51.608 52.037 -0.013 0.000 0.995 163 A CB 0.323 19.294 19.000 -0.049 0.000 1.067 163 A HN 0.587 nan 8.150 nan 0.000 0.533 164 V N -1.319 118.615 119.914 0.034 0.000 6.590 164 V HA 0.256 4.376 4.120 -0.000 0.000 0.138 164 V C 1.800 177.927 176.094 0.055 0.000 1.352 164 V CA 0.638 62.978 62.300 0.067 0.000 1.047 164 V CB 0.329 32.214 31.823 0.104 0.000 2.186 164 V HN 0.353 nan 8.190 nan 0.000 0.323 165 S N 0.509 116.246 115.700 0.062 0.000 2.324 165 S HA 0.200 4.670 4.470 -0.000 0.000 0.210 165 S C -1.827 172.795 174.600 0.038 0.000 1.027 165 S CA 0.636 58.863 58.200 0.045 0.000 0.945 165 S CB -0.943 62.283 63.200 0.043 0.000 0.908 165 S HN 0.595 nan 8.310 nan 0.000 0.496 166 P HA 0.456 nan 4.420 nan 0.000 0.293 166 P C -0.029 177.313 177.300 0.070 0.000 1.300 166 P CA -0.018 63.121 63.100 0.065 0.000 0.792 166 P CB 0.964 32.703 31.700 0.065 0.000 0.925 167 E N 1.449 121.693 120.200 0.072 0.000 1.570 167 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 167 E C -0.456 176.114 176.600 -0.050 0.000 0.858 167 E CA 0.090 56.493 56.400 0.006 0.000 1.097 167 E CB -0.077 29.605 29.700 -0.031 0.000 3.858 167 E HN 0.402 nan 8.360 nan 0.000 0.680 168 E N 2.302 122.538 120.200 0.061 0.000 2.220 168 E HA 0.141 4.491 4.350 -0.000 0.000 0.272 168 E C -0.708 176.005 176.600 0.188 0.000 1.099 168 E CA 0.308 56.769 56.400 0.102 0.000 0.907 168 E CB 0.504 30.307 29.700 0.171 0.000 1.022 168 E HN 0.013 nan 8.360 nan 0.000 0.428 169 T N 5.913 120.561 114.554 0.155 0.000 2.933 169 T HA 0.036 4.386 4.350 -0.000 0.000 0.306 169 T C 1.323 176.177 174.700 0.258 0.000 1.045 169 T CA 0.610 62.872 62.100 0.270 0.000 1.143 169 T CB 0.106 69.098 68.868 0.207 0.000 1.003 169 T HN 0.615 nan 8.240 nan 0.000 0.540 170 I N -1.080 119.634 120.570 0.240 0.000 4.288 170 I HA 0.656 4.826 4.170 -0.000 0.000 0.331 170 I C 0.551 176.754 176.117 0.144 0.000 1.322 170 I CA -0.576 60.886 61.300 0.269 0.000 1.149 170 I CB 0.264 38.455 38.000 0.319 0.000 1.112 170 I HN 0.580 nan 8.210 nan 0.000 0.403 171 A N 1.407 124.207 122.820 -0.033 0.000 2.594 171 A HA 0.872 5.192 4.320 -0.000 0.000 0.296 171 A C -1.444 176.047 177.584 -0.154 0.000 1.056 171 A CA 0.030 51.904 52.037 -0.272 0.000 0.693 171 A CB 1.428 19.971 19.000 -0.762 0.000 1.278 171 A HN 0.588 nan 8.150 nan 0.000 0.408 172 A N 0.770 123.502 122.820 -0.147 0.000 2.512 172 A HA 0.600 4.920 4.320 -0.000 0.000 0.294 172 A C -1.149 176.384 177.584 -0.086 0.000 1.054 172 A CA -0.342 51.644 52.037 -0.085 0.000 0.756 172 A CB 0.808 19.793 19.000 -0.025 0.000 1.293 172 A HN 1.693 nan 8.150 nan 0.000 0.395 173 V N 3.531 123.398 119.914 -0.078 0.000 2.427 173 V HA 0.435 4.555 4.120 -0.000 0.000 0.268 173 V C 0.795 176.865 176.094 -0.039 0.000 1.046 173 V CA 0.160 62.422 62.300 -0.063 0.000 0.970 173 V CB 0.724 32.511 31.823 -0.059 0.000 1.001 173 V HN 1.186 nan 8.190 nan 0.000 0.476 174 V N 4.621 124.515 119.914 -0.033 0.000 3.193 174 V HA 0.818 4.938 4.120 -0.000 0.000 0.320 174 V C -2.544 173.539 176.094 -0.018 0.000 1.112 174 V CA -2.314 59.973 62.300 -0.021 0.000 1.026 174 V CB 2.078 33.891 31.823 -0.017 0.000 1.128 174 V HN 0.686 nan 8.190 nan 0.000 0.452 175 P HA 0.547 nan 4.420 nan 0.000 0.287 175 P C -2.722 174.573 177.300 -0.009 0.000 1.279 175 P CA -1.633 61.461 63.100 -0.011 0.000 0.867 175 P CB 1.194 32.889 31.700 -0.008 0.000 1.127 176 P HA 0.210 nan 4.420 nan 0.000 0.297 176 P C 0.543 177.840 177.300 -0.005 0.000 1.303 176 P CA -0.097 63.000 63.100 -0.007 0.000 0.753 176 P CB 1.098 32.794 31.700 -0.006 0.000 1.281 177 E N -0.041 120.156 120.200 -0.004 0.000 2.110 177 E HA -0.057 4.293 4.350 -0.000 0.000 0.220 177 E C 0.618 177.216 176.600 -0.003 0.000 0.893 177 E CA 0.756 57.154 56.400 -0.003 0.000 1.027 177 E CB -0.811 28.888 29.700 -0.002 0.000 1.017 177 E HN 0.544 nan 8.360 nan 0.000 0.522 178 D N -0.299 120.100 120.400 -0.002 0.000 4.426 178 D HA -0.213 4.427 4.640 -0.000 0.000 0.191 178 D C 0.333 176.632 176.300 -0.002 0.000 0.908 178 D CA 1.495 55.494 54.000 -0.002 0.000 2.019 178 D CB -1.089 39.710 40.800 -0.002 0.000 1.119 178 D HN 0.310 nan 8.370 nan 0.000 0.419 179 V N 2.326 122.239 119.914 -0.002 0.000 2.709 179 V HA 0.566 4.686 4.120 -0.000 0.000 0.308 179 V C -0.544 175.549 176.094 -0.002 0.000 1.062 179 V CA 0.156 62.456 62.300 -0.002 0.000 0.901 179 V CB 1.970 33.792 31.823 -0.001 0.000 1.003 179 V HN 0.646 nan 8.190 nan 0.000 0.425 180 E N 5.122 125.322 120.200 -0.001 0.000 4.039 180 E HA 0.712 5.062 4.350 -0.000 0.000 0.144 180 E C 0.444 177.043 176.600 -0.001 0.000 1.036 180 E CA 0.462 56.861 56.400 -0.001 0.000 0.882 180 E CB -0.280 29.419 29.700 -0.001 0.000 1.874 180 E HN 1.454 nan 8.360 nan 0.000 0.392 181 K N -1.405 118.994 120.400 -0.001 0.000 1.667 181 K HA 0.270 4.590 4.320 -0.000 0.000 0.669 181 K C 1.679 178.278 176.600 -0.001 0.000 1.959 181 K CA 3.081 59.368 56.287 -0.001 0.000 0.980 181 K CB -2.702 29.797 32.500 -0.001 0.000 1.773 181 K HN 2.320 nan 8.250 nan 0.000 0.520 182 L N -4.191 117.031 121.223 -0.001 0.000 5.293 182 L HA 0.474 4.814 4.340 -0.000 0.000 0.053 182 L C 1.023 177.893 176.870 -0.001 0.000 3.474 182 L CA 3.832 58.672 54.840 -0.001 0.000 1.165 182 L CB -2.595 39.464 42.059 -0.001 0.000 3.209 182 L HN 3.276 nan 8.230 nan 0.000 1.063 183 A N 0.000 122.820 122.820 -0.001 0.000 2.254 183 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 183 A CA 0.000 nan 52.037 nan 0.000 0.836 183 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486