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 3nzx_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.689 174.700 -0.018 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 2 T N 3.167 117.712 114.554 -0.015 0.000 2.965 2 T HA 0.671 5.021 4.350 0.000 0.000 0.306 2 T C -0.296 174.407 174.700 0.005 0.000 0.991 2 T CA -0.663 61.432 62.100 -0.008 0.000 1.001 2 T CB 0.197 69.055 68.868 -0.017 0.000 0.984 2 T HN 0.679 nan 8.240 nan 0.000 0.446 3 I N 0.974 121.556 120.570 0.019 0.000 2.569 3 I HA 0.958 5.128 4.170 0.000 0.000 0.296 3 I C -0.528 175.618 176.117 0.048 0.000 1.028 3 I CA -1.455 59.865 61.300 0.034 0.000 1.082 3 I CB 2.049 40.074 38.000 0.043 0.000 1.264 3 I HN 0.428 nan 8.210 nan 0.000 0.429 4 V N 1.132 121.081 119.914 0.058 0.000 3.159 4 V HA 1.034 5.154 4.120 0.000 0.000 0.308 4 V C -0.282 175.865 176.094 0.088 0.000 1.190 4 V CA -0.440 61.906 62.300 0.077 0.000 1.037 4 V CB 1.467 33.343 31.823 0.089 0.000 1.060 4 V HN 1.142 nan 8.190 nan 0.000 0.437 5 G N 0.423 109.286 108.800 0.105 0.000 2.687 5 G HA2 0.668 4.629 3.960 0.000 0.000 0.301 5 G HA3 0.668 4.629 3.960 0.000 0.000 0.301 5 G C -1.589 173.409 174.900 0.163 0.000 1.416 5 G CA -0.661 44.507 45.100 0.112 0.000 1.005 5 G HN 1.194 nan 8.290 nan 0.000 0.509 6 V N 2.736 122.770 119.914 0.201 0.000 2.569 6 V HA 0.444 4.564 4.120 0.000 0.000 0.301 6 V C -0.325 175.975 176.094 0.343 0.000 1.044 6 V CA -1.217 61.269 62.300 0.309 0.000 0.874 6 V CB 1.863 33.874 31.823 0.314 0.000 1.002 6 V HN 0.651 nan 8.190 nan 0.000 0.424 7 K N 4.232 124.868 120.400 0.394 0.000 2.144 7 K HA 0.647 4.967 4.320 0.000 0.000 0.270 7 K C -0.711 176.130 176.600 0.402 0.000 1.005 7 K CA -0.085 56.393 56.287 0.319 0.000 0.932 7 K CB 1.703 34.413 32.500 0.350 0.000 1.021 7 K HN 0.659 nan 8.250 nan 0.000 0.462 8 F N -1.101 118.924 119.950 0.126 0.000 2.640 8 F HA 0.276 4.803 4.527 0.000 0.000 0.324 8 F C 0.302 176.119 175.800 0.029 0.000 1.077 8 F CA -1.616 56.417 58.000 0.056 0.000 0.965 8 F CB 0.097 39.108 39.000 0.017 0.000 1.351 8 F HN 0.463 nan 8.300 nan 0.000 0.487 9 N N -0.437 118.361 118.700 0.163 0.000 2.765 9 N HA -0.055 4.685 4.740 0.000 0.000 0.315 9 N C -2.491 172.963 175.510 -0.094 0.000 1.194 9 N CA -0.569 52.501 53.050 0.034 0.000 1.147 9 N CB -1.475 37.062 38.487 0.083 0.000 1.389 9 N HN 0.431 nan 8.380 nan 0.000 0.551 10 P HA 0.053 nan 4.420 nan 0.000 0.233 10 P C 0.552 177.904 177.300 0.087 0.000 1.576 10 P CA 0.342 63.488 63.100 0.076 0.000 0.962 10 P CB -0.210 31.529 31.700 0.065 0.000 1.859 11 G N -0.935 107.136 108.800 -1.215 0.000 3.262 11 G HA2 0.645 4.605 3.960 0.000 0.000 0.229 11 G HA3 0.645 4.605 3.960 0.000 0.000 0.229 11 G C -1.309 173.052 174.900 -0.899 0.000 1.280 11 G CA -0.468 44.001 45.100 -1.053 0.000 0.951 11 G HN 0.194 nan 8.290 nan 0.000 0.589 12 V N -1.369 118.371 119.914 -0.290 0.000 3.048 12 V HA 0.722 4.842 4.120 0.000 0.000 0.303 12 V C -1.452 174.809 176.094 0.278 0.000 1.214 12 V CA -0.629 61.716 62.300 0.075 0.000 0.984 12 V CB 1.892 33.716 31.823 0.002 0.000 1.054 12 V HN 1.161 nan 8.190 nan 0.000 0.430 13 V N 7.175 127.248 119.914 0.266 0.000 2.789 13 V HA 0.789 4.909 4.120 0.000 0.000 0.311 13 V C -0.902 175.251 176.094 0.098 0.000 1.073 13 V CA -0.366 62.023 62.300 0.149 0.000 0.921 13 V CB 1.905 33.778 31.823 0.083 0.000 1.009 13 V HN 1.052 nan 8.190 nan 0.000 0.426 14 I N 3.886 124.489 120.570 0.054 0.000 2.730 14 I HA 1.035 5.205 4.170 0.000 0.000 0.298 14 I C -0.456 175.676 176.117 0.025 0.000 1.089 14 I CA -0.690 60.648 61.300 0.062 0.000 1.041 14 I CB 1.950 40.008 38.000 0.097 0.000 1.235 14 I HN 0.872 nan 8.210 nan 0.000 0.423 15 A N 3.768 126.606 122.820 0.030 0.000 2.532 15 A HA 1.053 5.373 4.320 0.000 0.000 0.290 15 A C -1.015 176.583 177.584 0.024 0.000 1.143 15 A CA -0.303 51.740 52.037 0.009 0.000 0.728 15 A CB 1.838 20.832 19.000 -0.010 0.000 1.317 15 A HN 1.674 nan 8.150 nan 0.000 0.414 16 A N 0.370 123.198 122.820 0.014 0.000 2.597 16 A HA 0.635 4.955 4.320 0.000 0.000 0.292 16 A C -1.058 176.522 177.584 -0.007 0.000 1.057 16 A CA -0.076 51.966 52.037 0.009 0.000 0.674 16 A CB 0.706 19.714 19.000 0.014 0.000 1.278 16 A HN 1.165 nan 8.150 nan 0.000 0.416 17 D N -0.362 120.024 120.400 -0.022 0.000 2.447 17 D HA 0.374 5.014 4.640 0.000 0.000 0.265 17 D C 0.639 176.923 176.300 -0.027 0.000 1.250 17 D CA 0.627 54.599 54.000 -0.046 0.000 1.046 17 D CB 0.859 41.615 40.800 -0.074 0.000 1.095 17 D HN 0.792 nan 8.370 nan 0.000 0.555 18 T N -3.859 110.674 114.554 -0.035 0.000 3.288 18 T HA 0.167 4.517 4.350 0.000 0.000 0.293 18 T C 0.577 175.270 174.700 -0.011 0.000 1.008 18 T CA -0.723 61.369 62.100 -0.013 0.000 0.929 18 T CB -0.030 68.832 68.868 -0.009 0.000 1.152 18 T HN 0.462 nan 8.240 nan 0.000 0.517 19 R N 1.274 121.761 120.500 -0.022 0.000 2.254 19 R HA 0.596 4.936 4.340 0.000 0.000 0.318 19 R C -0.828 175.472 176.300 -0.001 0.000 1.031 19 R CA -0.237 55.854 56.100 -0.015 0.000 0.905 19 R CB 0.877 31.159 30.300 -0.029 0.000 1.050 19 R HN 0.182 nan 8.270 nan 0.000 0.456 20 S N 2.492 118.196 115.700 0.007 0.000 2.454 20 S HA 0.493 4.963 4.470 0.000 0.000 0.306 20 S C -0.995 173.611 174.600 0.010 0.000 1.100 20 S CA -0.456 57.753 58.200 0.014 0.000 1.087 20 S CB 1.321 64.535 63.200 0.023 0.000 1.019 20 S HN 0.732 nan 8.310 nan 0.000 0.480 21 T N 2.118 116.678 114.554 0.009 0.000 2.912 21 T HA 0.556 4.906 4.350 0.000 0.000 0.299 21 T C -1.489 173.216 174.700 0.008 0.000 1.052 21 T CA -0.948 61.156 62.100 0.007 0.000 0.996 21 T CB 1.494 70.364 68.868 0.003 0.000 1.070 21 T HN 0.595 nan 8.240 nan 0.000 0.465 22 Q N 2.154 121.959 119.800 0.007 0.000 2.381 22 Q HA 0.541 4.881 4.340 0.000 0.000 0.263 22 Q C 0.955 176.959 176.000 0.006 0.000 1.030 22 Q CA -0.707 55.100 55.803 0.007 0.000 0.772 22 Q CB 1.515 30.257 28.738 0.007 0.000 1.232 22 Q HN 1.332 nan 8.270 nan 0.000 0.476 23 G N 4.470 113.273 108.800 0.005 0.000 2.591 23 G HA2 -0.300 3.660 3.960 0.000 0.000 0.298 23 G HA3 -0.300 3.660 3.960 0.000 0.000 0.298 23 G C -1.571 173.332 174.900 0.004 0.000 1.195 23 G CA 0.165 45.268 45.100 0.004 0.000 0.989 23 G HN 0.616 nan 8.290 nan 0.000 0.551 24 P HA 0.354 nan 4.420 nan 0.000 0.261 24 P C 0.296 177.599 177.300 0.006 0.000 1.268 24 P CA 0.151 63.254 63.100 0.006 0.000 0.833 24 P CB 0.240 31.943 31.700 0.006 0.000 1.231 25 I N 0.402 120.975 120.570 0.006 0.000 2.396 25 I HA 0.080 4.250 4.170 0.000 0.000 0.292 25 I C 0.417 176.537 176.117 0.006 0.000 0.999 25 I CA -0.825 60.479 61.300 0.006 0.000 1.310 25 I CB 1.719 39.723 38.000 0.006 0.000 1.404 25 I HN -0.335 nan 8.210 nan 0.000 0.496 26 V N 6.870 126.788 119.914 0.007 0.000 2.405 26 V HA 0.226 4.346 4.120 0.000 0.000 0.264 26 V C 1.102 177.201 176.094 0.008 0.000 1.048 26 V CA 0.197 62.501 62.300 0.007 0.000 0.966 26 V CB 0.398 32.224 31.823 0.006 0.000 1.015 26 V HN 1.014 nan 8.190 nan 0.000 0.477 27 A N 3.860 126.685 122.820 0.010 0.000 1.903 27 A HA 0.045 4.365 4.320 0.000 0.000 0.213 27 A C 0.992 178.584 177.584 0.014 0.000 1.185 27 A CA 0.828 52.872 52.037 0.012 0.000 0.628 27 A CB 0.033 19.041 19.000 0.013 0.000 0.830 27 A HN 0.691 nan 8.150 nan 0.000 0.446 28 D N -1.105 119.304 120.400 0.015 0.000 2.549 28 D HA 0.376 5.016 4.640 0.000 0.000 0.251 28 D C 0.176 176.484 176.300 0.013 0.000 1.153 28 D CA -0.361 53.650 54.000 0.018 0.000 0.861 28 D CB 1.283 42.098 40.800 0.025 0.000 1.207 28 D HN 0.108 nan 8.370 nan 0.000 0.543 29 K N 1.943 122.351 120.400 0.012 0.000 2.459 29 K HA 0.074 4.394 4.320 0.000 0.000 0.193 29 K C 0.478 177.080 176.600 0.003 0.000 1.030 29 K CA 0.234 56.525 56.287 0.006 0.000 1.026 29 K CB 0.238 32.743 32.500 0.008 0.000 0.809 29 K HN 0.317 nan 8.250 nan 0.000 0.504 30 N N 0.920 119.627 118.700 0.012 0.000 2.732 30 N HA 0.052 4.792 4.740 0.000 0.000 0.230 30 N C -0.904 174.624 175.510 0.030 0.000 1.487 30 N CA -0.471 52.587 53.050 0.014 0.000 0.765 30 N CB 0.368 38.863 38.487 0.013 0.000 1.384 30 N HN 0.129 nan 8.380 nan 0.000 0.530 31 C N 0.070 119.391 119.300 0.034 0.000 2.347 31 C HA 0.930 5.390 4.460 0.000 0.000 0.366 31 C C 0.930 175.959 174.990 0.066 0.000 1.241 31 C CA -0.606 58.445 59.018 0.054 0.000 2.360 31 C CB 0.455 28.228 27.740 0.055 0.000 2.290 31 C HN 0.508 nan 8.230 nan 0.000 0.587 32 A N 1.050 123.927 122.820 0.095 0.000 2.258 32 A HA 0.557 4.877 4.320 0.000 0.000 0.316 32 A C 0.599 178.211 177.584 0.047 0.000 1.279 32 A CA -0.606 51.498 52.037 0.113 0.000 0.876 32 A CB 0.270 19.387 19.000 0.194 0.000 1.170 32 A HN 0.956 nan 8.150 nan 0.000 0.520 33 K N 1.614 122.001 120.400 -0.021 0.000 2.367 33 K HA 0.156 4.477 4.320 0.000 0.000 0.194 33 K C -0.557 175.782 176.600 -0.435 0.000 1.027 33 K CA -0.030 56.164 56.287 -0.155 0.000 1.075 33 K CB 0.123 32.600 32.500 -0.038 0.000 0.845 33 K HN 0.452 nan 8.250 nan 0.000 0.529 34 L N 2.656 123.747 121.223 -0.221 0.000 2.260 34 L HA 0.161 4.501 4.340 0.000 0.000 0.289 34 L C -0.159 176.618 176.870 -0.155 0.000 1.057 34 L CA -0.016 54.777 54.840 -0.078 0.000 0.811 34 L CB 0.157 42.377 42.059 0.267 0.000 1.184 34 L HN 0.110 nan 8.230 nan 0.000 0.429 35 H N 3.153 122.298 119.070 0.124 0.000 2.616 35 H HA 0.488 5.044 4.556 0.000 0.000 0.353 35 H C -0.372 174.726 175.328 -0.382 0.000 1.170 35 H CA -0.788 55.203 56.048 -0.096 0.000 1.212 35 H CB 1.771 31.481 29.762 -0.086 0.000 1.653 35 H HN 0.404 nan 8.280 nan 0.000 0.537 36 R N 1.908 122.044 120.500 -0.607 0.000 2.295 36 R HA 0.312 4.652 4.340 0.000 0.000 0.324 36 R C 0.301 176.273 176.300 -0.546 0.000 0.968 36 R CA -0.324 55.096 56.100 -1.133 0.000 0.837 36 R CB 0.524 29.940 30.300 -1.473 0.000 1.133 36 R HN 0.618 nan 8.270 nan 0.000 0.450 37 I N 1.490 121.802 120.570 -0.429 0.000 2.429 37 I HA -0.026 4.144 4.170 0.000 0.000 0.247 37 I C 0.534 176.523 176.117 -0.212 0.000 1.099 37 I CA 0.584 61.746 61.300 -0.231 0.000 1.422 37 I CB 0.264 38.187 38.000 -0.129 0.000 1.112 37 I HN 0.656 nan 8.210 nan 0.000 0.430 38 S N -1.337 114.224 115.700 -0.232 0.000 2.671 38 S HA 0.416 4.886 4.470 0.000 0.000 0.277 38 S C -2.314 172.196 174.600 -0.150 0.000 1.165 38 S CA -1.174 56.944 58.200 -0.138 0.000 0.822 38 S CB 1.416 64.589 63.200 -0.044 0.000 1.150 38 S HN -0.274 nan 8.310 nan 0.000 0.479 39 P HA -0.076 nan 4.420 nan 0.000 0.217 39 P C 0.476 177.932 177.300 0.260 0.000 1.151 39 P CA 1.547 64.699 63.100 0.087 0.000 0.849 39 P CB 0.012 31.769 31.700 0.095 0.000 0.787 40 K N -2.011 118.507 120.400 0.198 0.000 2.414 40 K HA 0.201 4.521 4.320 0.000 0.000 0.204 40 K C -0.296 176.484 176.600 0.301 0.000 1.026 40 K CA -0.221 56.239 56.287 0.289 0.000 1.108 40 K CB 0.561 33.172 32.500 0.185 0.000 0.855 40 K HN 0.067 nan 8.250 nan 0.000 0.517 41 I N 0.883 121.562 120.570 0.182 0.000 2.390 41 I HA 0.251 4.421 4.170 0.000 0.000 0.283 41 I C -1.020 175.116 176.117 0.032 0.000 1.016 41 I CA -0.569 60.817 61.300 0.143 0.000 1.151 41 I CB 0.495 38.525 38.000 0.050 0.000 1.293 41 I HN -0.025 nan 8.210 nan 0.000 0.458 42 W N 5.342 126.668 121.300 0.044 0.000 2.639 42 W HA 0.706 5.366 4.660 0.000 0.000 0.347 42 W C -0.334 176.214 176.519 0.049 0.000 1.067 42 W CA -0.460 56.904 57.345 0.030 0.000 1.218 42 W CB 1.719 31.187 29.460 0.014 0.000 1.393 42 W HN 0.346 nan 8.180 nan 0.000 0.557 43 C N 2.135 121.563 119.300 0.213 0.000 2.712 43 C HA 0.930 5.390 4.460 0.000 0.000 0.308 43 C C -0.385 174.695 174.990 0.149 0.000 1.201 43 C CA -0.430 58.692 59.018 0.173 0.000 1.554 43 C CB 0.209 28.032 27.740 0.138 0.000 2.117 43 C HN 0.710 nan 8.230 nan 0.000 0.480 44 A N 2.669 125.565 122.820 0.127 0.000 2.371 44 A HA 0.923 5.243 4.320 0.000 0.000 0.311 44 A C -0.323 177.327 177.584 0.111 0.000 1.068 44 A CA -0.071 52.006 52.037 0.067 0.000 0.744 44 A CB 1.259 20.299 19.000 0.066 0.000 1.239 44 A HN 1.444 nan 8.150 nan 0.000 0.435 45 G N -0.151 108.720 108.800 0.118 0.000 2.620 45 G HA2 0.799 4.759 3.960 0.000 0.000 0.301 45 G HA3 0.799 4.759 3.960 0.000 0.000 0.301 45 G C -0.695 174.278 174.900 0.122 0.000 1.347 45 G CA 0.111 45.301 45.100 0.151 0.000 0.971 45 G HN 1.589 nan 8.290 nan 0.000 0.488 46 A N -0.110 122.782 122.820 0.121 0.000 2.423 46 A HA 1.079 5.399 4.320 0.000 0.000 0.304 46 A C 0.538 178.201 177.584 0.132 0.000 1.104 46 A CA 0.328 52.414 52.037 0.082 0.000 0.757 46 A CB 1.559 20.569 19.000 0.017 0.000 1.313 46 A HN 2.656 nan 8.150 nan 0.000 0.423 47 G N -0.588 108.257 108.800 0.076 0.000 2.384 47 G HA2 0.127 4.087 3.960 0.000 0.000 0.200 47 G HA3 0.127 4.087 3.960 0.000 0.000 0.200 47 G C -0.104 174.850 174.900 0.090 0.000 1.205 47 G CA -0.176 44.994 45.100 0.117 0.000 1.116 47 G HN 1.415 nan 8.290 nan 0.000 0.547 48 T N 2.267 116.879 114.554 0.097 0.000 2.759 48 T HA 0.440 4.790 4.350 0.000 0.000 0.273 48 T C 1.840 176.565 174.700 0.042 0.000 0.938 48 T CA 1.221 63.353 62.100 0.052 0.000 1.197 48 T CB 0.659 69.548 68.868 0.036 0.000 0.887 48 T HN 1.677 nan 8.240 nan 0.000 0.540 49 A N 4.353 127.197 122.820 0.040 0.000 1.896 49 A HA -0.188 4.132 4.320 0.000 0.000 0.220 49 A C 2.610 180.201 177.584 0.012 0.000 1.206 49 A CA 2.193 54.255 52.037 0.042 0.000 0.647 49 A CB -1.172 17.854 19.000 0.042 0.000 0.828 49 A HN 0.904 nan 8.150 nan 0.000 0.455 50 A N -0.735 122.083 122.820 -0.004 0.000 1.940 50 A HA -0.219 4.101 4.320 0.000 0.000 0.219 50 A C 1.810 179.364 177.584 -0.050 0.000 1.176 50 A CA 2.062 54.081 52.037 -0.029 0.000 0.631 50 A CB -0.601 18.383 19.000 -0.026 0.000 0.814 50 A HN 0.530 nan 8.150 nan 0.000 0.446 51 D N -0.625 119.752 120.400 -0.038 0.000 2.097 51 D HA -0.112 4.528 4.640 0.000 0.000 0.197 51 D C 2.423 178.688 176.300 -0.058 0.000 0.984 51 D CA 2.174 56.142 54.000 -0.054 0.000 0.826 51 D CB -0.665 40.109 40.800 -0.043 0.000 0.973 51 D HN 0.620 nan 8.370 nan 0.000 0.460 52 T N -0.819 113.718 114.554 -0.027 0.000 2.788 52 T HA -0.185 4.165 4.350 0.000 0.000 0.268 52 T C 1.878 176.491 174.700 -0.145 0.000 1.044 52 T CA 1.528 63.615 62.100 -0.022 0.000 1.139 52 T CB -0.098 68.818 68.868 0.081 0.000 0.867 52 T HN -0.058 nan 8.240 nan 0.000 0.454 53 E N 2.009 122.090 120.200 -0.199 0.000 2.072 53 E HA 0.121 4.471 4.350 0.000 0.000 0.191 53 E C 2.334 178.786 176.600 -0.247 0.000 0.985 53 E CA 1.396 57.585 56.400 -0.352 0.000 0.801 53 E CB -0.902 28.658 29.700 -0.234 0.000 0.750 53 E HN 0.618 nan 8.360 nan 0.000 0.452 54 A N 0.188 122.911 122.820 -0.161 0.000 1.898 54 A HA -0.094 4.226 4.320 0.000 0.000 0.216 54 A C 2.517 180.007 177.584 -0.157 0.000 1.181 54 A CA 1.469 53.422 52.037 -0.140 0.000 0.620 54 A CB -0.926 18.009 19.000 -0.109 0.000 0.819 54 A HN 0.241 nan 8.150 nan 0.000 0.442 55 V N -0.456 119.371 119.914 -0.144 0.000 2.515 55 V HA -0.169 3.951 4.120 0.000 0.000 0.250 55 V C 2.598 178.595 176.094 -0.162 0.000 1.058 55 V CA 2.688 64.895 62.300 -0.156 0.000 1.064 55 V CB -0.625 31.154 31.823 -0.073 0.000 0.675 55 V HN 0.618 nan 8.190 nan 0.000 0.461 56 T N -0.618 113.839 114.554 -0.162 0.000 2.821 56 T HA -0.174 4.176 4.350 0.000 0.000 0.267 56 T C 1.797 176.396 174.700 -0.168 0.000 1.046 56 T CA 1.667 63.673 62.100 -0.156 0.000 1.139 56 T CB -0.088 68.657 68.868 -0.205 0.000 0.871 56 T HN 0.591 nan 8.240 nan 0.000 0.454 57 Q N -0.025 119.665 119.800 -0.182 0.000 2.096 57 Q HA 0.042 4.382 4.340 0.000 0.000 0.197 57 Q C 2.302 178.217 176.000 -0.143 0.000 0.964 57 Q CA 0.760 56.469 55.803 -0.156 0.000 0.838 57 Q CB -0.254 28.397 28.738 -0.145 0.000 0.906 57 Q HN 0.307 nan 8.270 nan 0.000 0.444 58 L N 0.818 121.944 121.223 -0.162 0.000 1.989 58 L HA -0.204 4.136 4.340 0.000 0.000 0.211 58 L C 1.969 178.740 176.870 -0.166 0.000 1.071 58 L CA 1.677 56.413 54.840 -0.173 0.000 0.749 58 L CB -0.474 41.435 42.059 -0.249 0.000 0.890 58 L HN 0.123 nan 8.230 nan 0.000 0.431 59 I N 0.175 120.635 120.570 -0.183 0.000 2.286 59 I HA -0.150 4.020 4.170 0.000 0.000 0.248 59 I C 2.528 178.575 176.117 -0.117 0.000 1.115 59 I CA 1.448 62.658 61.300 -0.149 0.000 1.392 59 I CB -1.544 36.373 38.000 -0.137 0.000 1.065 59 I HN 0.348 nan 8.210 nan 0.000 0.418 60 G N -1.106 107.622 108.800 -0.120 0.000 2.440 60 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 60 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 60 G C 1.841 176.689 174.900 -0.087 0.000 1.154 60 G CA 1.122 46.155 45.100 -0.111 0.000 0.767 60 G HN 0.430 nan 8.290 nan 0.000 0.552 61 S N 0.815 116.462 115.700 -0.087 0.000 2.348 61 S HA -0.159 4.311 4.470 0.000 0.000 0.221 61 S C 2.334 176.907 174.600 -0.044 0.000 1.033 61 S CA 1.661 59.822 58.200 -0.063 0.000 1.010 61 S CB -0.415 62.745 63.200 -0.067 0.000 0.891 61 S HN 0.418 nan 8.310 nan 0.000 0.442 62 N N 1.284 119.950 118.700 -0.056 0.000 2.223 62 N HA -0.028 4.712 4.740 0.000 0.000 0.185 62 N C 1.723 177.228 175.510 -0.009 0.000 1.016 62 N CA 0.985 54.013 53.050 -0.037 0.000 0.863 62 N CB -0.393 38.056 38.487 -0.064 0.000 0.983 62 N HN 0.386 nan 8.380 nan 0.000 0.429 63 I N 1.661 122.213 120.570 -0.031 0.000 2.315 63 I HA -0.179 3.991 4.170 0.000 0.000 0.248 63 I C 2.418 178.564 176.117 0.049 0.000 1.117 63 I CA 0.954 62.251 61.300 -0.006 0.000 1.404 63 I CB -0.810 37.165 38.000 -0.041 0.000 1.071 63 I HN 0.269 nan 8.210 nan 0.000 0.419 64 E N 1.120 121.330 120.200 0.016 0.000 2.028 64 E HA -0.201 4.149 4.350 0.000 0.000 0.191 64 E C 2.442 179.072 176.600 0.050 0.000 0.988 64 E CA 1.038 57.452 56.400 0.023 0.000 0.799 64 E CB -0.044 29.654 29.700 -0.004 0.000 0.755 64 E HN 0.396 nan 8.360 nan 0.000 0.447 65 L N 0.583 121.836 121.223 0.049 0.000 2.079 65 L HA -0.218 4.122 4.340 0.000 0.000 0.210 65 L C 2.901 179.836 176.870 0.109 0.000 1.081 65 L CA 1.415 56.294 54.840 0.066 0.000 0.752 65 L CB -0.757 41.330 42.059 0.045 0.000 0.896 65 L HN 0.400 nan 8.230 nan 0.000 0.433 66 H N -0.782 118.293 119.070 0.008 0.000 2.357 66 H HA -0.156 4.400 4.556 0.000 0.000 0.301 66 H C 2.465 177.832 175.328 0.065 0.000 1.082 66 H CA 1.676 57.730 56.048 0.009 0.000 1.342 66 H CB 0.359 30.100 29.762 -0.034 0.000 1.389 66 H HN 0.222 nan 8.280 nan 0.000 0.511 67 S N -0.024 115.747 115.700 0.120 0.000 2.370 67 S HA -0.113 4.357 4.470 0.000 0.000 0.226 67 S C 2.196 176.812 174.600 0.026 0.000 1.033 67 S CA 1.003 59.242 58.200 0.065 0.000 1.011 67 S CB -0.202 63.043 63.200 0.075 0.000 0.852 67 S HN 0.253 nan 8.310 nan 0.000 0.457 68 L N 0.370 121.619 121.223 0.043 0.000 2.093 68 L HA 0.071 4.412 4.340 0.000 0.000 0.208 68 L C 2.086 178.976 176.870 0.032 0.000 1.085 68 L CA 1.637 56.496 54.840 0.032 0.000 0.755 68 L CB -1.401 40.681 42.059 0.038 0.000 0.904 68 L HN 0.496 nan 8.230 nan 0.000 0.435 69 Y N 0.418 120.663 120.300 -0.092 0.000 2.263 69 Y HA -0.195 4.355 4.550 0.000 0.000 0.292 69 Y C 2.511 178.324 175.900 -0.145 0.000 1.130 69 Y CA 1.835 59.869 58.100 -0.111 0.000 1.179 69 Y CB -0.196 38.191 38.460 -0.122 0.000 0.998 69 Y HN 0.325 nan 8.280 nan 0.000 0.532 70 T N -3.977 110.602 114.554 0.042 0.000 3.107 70 T HA 0.126 4.476 4.350 0.000 0.000 0.249 70 T C 0.916 175.594 174.700 -0.037 0.000 1.096 70 T CA 0.524 62.609 62.100 -0.025 0.000 1.012 70 T CB -0.455 68.321 68.868 -0.153 0.000 0.977 70 T HN 0.219 nan 8.240 nan 0.000 0.527 71 S N 0.838 116.518 115.700 -0.033 0.000 3.587 71 S HA -0.160 4.310 4.470 0.000 0.000 0.337 71 S C 0.161 174.759 174.600 -0.003 0.000 1.119 71 S CA 0.581 58.768 58.200 -0.021 0.000 0.976 71 S CB -1.273 61.907 63.200 -0.033 0.000 0.922 71 S HN 0.767 nan 8.310 nan 0.000 0.503 72 R N 0.248 120.753 120.500 0.007 0.000 2.867 72 R HA 0.428 4.768 4.340 0.000 0.000 0.268 72 R C -0.574 175.754 176.300 0.048 0.000 1.014 72 R CA -1.067 55.050 56.100 0.028 0.000 0.946 72 R CB 0.845 31.167 30.300 0.036 0.000 1.208 72 R HN 0.094 nan 8.270 nan 0.000 0.477 73 E N 2.055 122.288 120.200 0.055 0.000 2.392 73 E HA 0.135 4.485 4.350 0.000 0.000 0.264 73 E C -2.163 174.486 176.600 0.081 0.000 1.024 73 E CA -1.600 54.839 56.400 0.064 0.000 0.903 73 E CB 0.358 30.096 29.700 0.064 0.000 0.963 73 E HN 0.228 nan 8.360 nan 0.000 0.432 74 P HA 0.100 nan 4.420 nan 0.000 0.269 74 P C -0.427 176.913 177.300 0.067 0.000 1.209 74 P CA 0.234 63.383 63.100 0.082 0.000 0.776 74 P CB 0.602 32.334 31.700 0.054 0.000 0.876 75 R N 1.677 122.205 120.500 0.046 0.000 2.514 75 R HA 0.258 4.598 4.340 0.000 0.000 0.301 75 R C 1.086 177.383 176.300 -0.005 0.000 0.962 75 R CA -0.818 55.296 56.100 0.024 0.000 0.882 75 R CB 1.175 31.476 30.300 0.002 0.000 1.143 75 R HN 0.180 nan 8.270 nan 0.000 0.452 76 V N 2.647 122.570 119.914 0.015 0.000 2.324 76 V HA -0.277 3.843 4.120 0.000 0.000 0.250 76 V C 2.352 178.452 176.094 0.011 0.000 1.060 76 V CA 2.375 64.716 62.300 0.067 0.000 1.042 76 V CB -0.612 31.319 31.823 0.180 0.000 0.650 76 V HN 0.791 nan 8.190 nan 0.000 0.450 77 V N -2.299 117.556 119.914 -0.098 0.000 2.568 77 V HA -0.215 3.905 4.120 0.000 0.000 0.253 77 V C 2.209 178.198 176.094 -0.174 0.000 1.072 77 V CA 2.328 64.514 62.300 -0.190 0.000 1.084 77 V CB -0.999 30.711 31.823 -0.187 0.000 0.676 77 V HN 0.477 nan 8.190 nan 0.000 0.469 78 S N 0.908 116.529 115.700 -0.131 0.000 2.371 78 S HA 0.100 4.570 4.470 0.000 0.000 0.224 78 S C 2.272 176.786 174.600 -0.145 0.000 1.029 78 S CA 1.390 59.495 58.200 -0.158 0.000 0.978 78 S CB -0.480 62.608 63.200 -0.185 0.000 0.833 78 S HN 0.889 nan 8.310 nan 0.000 0.466 79 A N 1.091 123.852 122.820 -0.098 0.000 1.969 79 A HA -0.008 4.312 4.320 0.000 0.000 0.218 79 A C 2.085 179.621 177.584 -0.080 0.000 1.169 79 A CA 1.097 53.089 52.037 -0.075 0.000 0.635 79 A CB -0.586 18.398 19.000 -0.027 0.000 0.810 79 A HN 0.412 nan 8.150 nan 0.000 0.445 80 L N -0.754 120.403 121.223 -0.111 0.000 2.005 80 L HA -0.157 4.183 4.340 0.000 0.000 0.207 80 L C 2.549 179.320 176.870 -0.166 0.000 1.072 80 L CA 2.530 57.266 54.840 -0.174 0.000 0.744 80 L CB -0.558 41.256 42.059 -0.408 0.000 0.895 80 L HN 0.455 nan 8.230 nan 0.000 0.433 81 Q N -1.009 118.685 119.800 -0.177 0.000 2.084 81 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 81 Q C 2.143 178.084 176.000 -0.098 0.000 0.978 81 Q CA 2.164 57.879 55.803 -0.146 0.000 0.844 81 Q CB -0.178 28.469 28.738 -0.152 0.000 0.898 81 Q HN 0.524 nan 8.270 nan 0.000 0.426 82 M N -0.797 118.744 119.600 -0.099 0.000 2.132 82 M HA -0.145 4.335 4.480 0.000 0.000 0.263 82 M C 1.945 178.235 176.300 -0.017 0.000 1.065 82 M CA 1.193 56.451 55.300 -0.069 0.000 1.122 82 M CB -0.228 32.309 32.600 -0.105 0.000 1.365 82 M HN 0.224 nan 8.290 nan 0.000 0.411 83 L N 0.507 121.712 121.223 -0.030 0.000 1.994 83 L HA -0.238 4.102 4.340 0.000 0.000 0.208 83 L C 2.619 179.526 176.870 0.061 0.000 1.071 83 L CA 1.666 56.512 54.840 0.010 0.000 0.745 83 L CB -0.713 41.340 42.059 -0.011 0.000 0.892 83 L HN 0.329 nan 8.230 nan 0.000 0.431 84 K N -0.097 120.313 120.400 0.017 0.000 2.026 84 K HA -0.224 4.096 4.320 0.000 0.000 0.208 84 K C 1.923 178.577 176.600 0.091 0.000 1.048 84 K CA 1.529 57.837 56.287 0.036 0.000 0.929 84 K CB -0.462 32.023 32.500 -0.025 0.000 0.713 84 K HN 0.322 nan 8.250 nan 0.000 0.439 85 Q N -0.249 119.588 119.800 0.060 0.000 2.170 85 Q HA -0.218 4.122 4.340 0.000 0.000 0.203 85 Q C 2.119 178.219 176.000 0.167 0.000 0.976 85 Q CA 1.815 57.671 55.803 0.089 0.000 0.858 85 Q CB -0.310 28.444 28.738 0.026 0.000 0.907 85 Q HN 0.599 nan 8.270 nan 0.000 0.433 86 H N 0.905 120.025 119.070 0.083 0.000 2.299 86 H HA -0.029 4.527 4.556 0.000 0.000 0.302 86 H C 1.896 177.343 175.328 0.197 0.000 1.078 86 H CA 1.408 57.535 56.048 0.132 0.000 1.323 86 H CB -0.130 29.676 29.762 0.075 0.000 1.381 86 H HN 0.078 nan 8.280 nan 0.000 0.498 87 L N -0.807 120.498 121.223 0.136 0.000 2.046 87 L HA -0.162 4.178 4.340 0.000 0.000 0.208 87 L C 2.269 179.157 176.870 0.030 0.000 1.077 87 L CA 1.331 56.196 54.840 0.042 0.000 0.747 87 L CB -0.548 41.523 42.059 0.021 0.000 0.896 87 L HN 0.290 nan 8.230 nan 0.000 0.432 88 F N 1.184 121.116 119.950 -0.030 0.000 2.102 88 F HA -0.270 4.257 4.527 0.000 0.000 0.298 88 F C 2.656 178.417 175.800 -0.065 0.000 1.105 88 F CA 1.872 59.851 58.000 -0.036 0.000 1.239 88 F CB -0.191 38.790 39.000 -0.032 0.000 0.991 88 F HN -0.110 nan 8.300 nan 0.000 0.474 89 K N -0.722 119.671 120.400 -0.011 0.000 2.113 89 K HA -0.260 4.060 4.320 0.000 0.000 0.208 89 K C 1.250 177.599 176.600 -0.418 0.000 1.047 89 K CA 1.879 58.043 56.287 -0.206 0.000 0.928 89 K CB -0.544 31.826 32.500 -0.217 0.000 0.716 89 K HN 0.398 nan 8.250 nan 0.000 0.446 90 Y N 2.152 122.299 120.300 -0.254 0.000 2.496 90 Y HA 0.072 4.622 4.550 0.000 0.000 0.313 90 Y C 0.194 175.965 175.900 -0.215 0.000 1.184 90 Y CA -0.416 57.566 58.100 -0.198 0.000 1.275 90 Y CB -0.161 38.170 38.460 -0.214 0.000 1.103 90 Y HN 0.104 nan 8.280 nan 0.000 0.513 94 H N 0.166 119.135 119.070 -0.168 0.000 2.495 94 H HA 0.150 4.706 4.556 0.000 0.000 0.287 94 H C 0.517 175.778 175.328 -0.112 0.000 1.033 94 H CA 0.518 56.511 56.048 -0.091 0.000 1.307 94 H CB 0.635 30.384 29.762 -0.022 0.000 1.401 94 H HN 0.231 nan 8.280 nan 0.000 0.555 95 I N 1.549 122.073 120.570 -0.077 0.000 2.276 95 I HA 0.106 4.276 4.170 0.000 0.000 0.290 95 I C 1.113 177.148 176.117 -0.138 0.000 1.109 95 I CA -0.349 60.873 61.300 -0.131 0.000 1.229 95 I CB 0.689 38.570 38.000 -0.198 0.000 1.452 95 I HN 0.005 nan 8.210 nan 0.000 0.497 96 G N 5.911 114.667 108.800 -0.073 0.000 2.819 96 G HA2 0.344 4.304 3.960 0.000 0.000 0.272 96 G HA3 0.344 4.304 3.960 0.000 0.000 0.272 96 G C 0.283 175.175 174.900 -0.014 0.000 0.701 96 G CA -0.143 44.944 45.100 -0.022 0.000 2.095 96 G HN 0.658 nan 8.290 nan 0.000 0.577 97 A N 1.693 124.392 122.820 -0.201 0.000 2.303 97 A HA 0.764 5.084 4.320 0.000 0.000 0.320 97 A C -1.250 176.125 177.584 -0.348 0.000 1.192 97 A CA -0.685 51.272 52.037 -0.132 0.000 0.821 97 A CB 1.009 19.955 19.000 -0.090 0.000 1.188 97 A HN 0.472 nan 8.150 nan 0.000 0.492 98 Y N 2.130 122.412 120.300 -0.029 0.000 2.338 98 Y HA 0.628 5.178 4.550 0.000 0.000 0.333 98 Y C -0.230 175.660 175.900 -0.016 0.000 0.968 98 Y CA -0.471 57.587 58.100 -0.070 0.000 1.123 98 Y CB 1.882 40.251 38.460 -0.152 0.000 1.165 98 Y HN 0.577 nan 8.280 nan 0.000 0.452 99 L N 4.132 125.424 121.223 0.115 0.000 2.376 99 L HA 0.652 4.992 4.340 0.000 0.000 0.258 99 L C -0.978 175.970 176.870 0.129 0.000 1.013 99 L CA -0.990 53.922 54.840 0.119 0.000 0.822 99 L CB 2.852 44.972 42.059 0.101 0.000 1.388 99 L HN 0.499 nan 8.230 nan 0.000 0.413 100 I N 2.377 123.023 120.570 0.127 0.000 2.411 100 I HA 0.354 4.524 4.170 0.000 0.000 0.284 100 I C -0.854 175.349 176.117 0.144 0.000 1.012 100 I CA -0.609 60.770 61.300 0.132 0.000 1.119 100 I CB 2.143 40.208 38.000 0.108 0.000 1.261 100 I HN 0.242 nan 8.210 nan 0.000 0.448 101 V N 6.941 126.958 119.914 0.171 0.000 2.435 101 V HA 0.905 5.025 4.120 0.000 0.000 0.290 101 V C -0.213 175.991 176.094 0.183 0.000 1.030 101 V CA 0.015 62.425 62.300 0.182 0.000 0.881 101 V CB 1.527 33.462 31.823 0.187 0.000 0.983 101 V HN 0.830 nan 8.190 nan 0.000 0.445 102 A N 4.381 127.304 122.820 0.171 0.000 2.566 102 A HA 1.083 5.403 4.320 0.000 0.000 0.292 102 A C -0.090 177.602 177.584 0.180 0.000 1.112 102 A CA -0.145 51.972 52.037 0.134 0.000 0.707 102 A CB 1.914 20.978 19.000 0.107 0.000 1.302 102 A HN 2.183 nan 8.150 nan 0.000 0.409 103 G N -1.587 107.303 108.800 0.151 0.000 2.321 103 G HA2 0.630 4.590 3.960 0.000 0.000 0.298 103 G HA3 0.630 4.590 3.960 0.000 0.000 0.298 103 G C -1.140 173.849 174.900 0.149 0.000 1.385 103 G CA 0.273 45.481 45.100 0.179 0.000 0.856 103 G HN 2.118 nan 8.290 nan 0.000 0.584 104 V N -1.645 118.353 119.914 0.141 0.000 2.769 104 V HA 0.983 5.103 4.120 0.000 0.000 0.312 104 V C 0.055 176.232 176.094 0.139 0.000 1.061 104 V CA 0.383 62.746 62.300 0.107 0.000 0.931 104 V CB 1.765 33.614 31.823 0.044 0.000 1.010 104 V HN 1.324 nan 8.190 nan 0.000 0.433 105 D N 0.610 121.099 120.400 0.147 0.000 2.326 105 D HA 0.046 4.686 4.640 0.000 0.000 0.095 105 D C 1.394 177.762 176.300 0.113 0.000 1.442 105 D CA 1.314 55.392 54.000 0.130 0.000 1.342 105 D CB -0.555 40.329 40.800 0.140 0.000 2.455 105 D HN 1.377 nan 8.370 nan 0.000 0.200 106 T N -1.728 112.908 114.554 0.136 0.000 7.416 106 T HA 0.040 4.390 4.350 0.000 0.000 0.282 106 T C 1.202 175.993 174.700 0.152 0.000 1.069 106 T CA 2.597 64.790 62.100 0.155 0.000 2.306 106 T CB -1.814 67.164 68.868 0.184 0.000 2.707 106 T HN 1.797 nan 8.240 nan 0.000 1.230 107 G N -0.339 108.520 108.800 0.098 0.000 2.298 107 G HA2 0.387 4.347 3.960 0.000 0.000 0.309 107 G HA3 0.387 4.347 3.960 0.000 0.000 0.309 107 G C -0.476 174.263 174.900 -0.267 0.000 1.279 107 G CA 0.005 45.051 45.100 -0.090 0.000 1.042 107 G HN 1.769 nan 8.290 nan 0.000 0.480 108 S N -0.173 115.246 115.700 -0.468 0.000 2.525 108 S HA 0.846 5.316 4.470 0.000 0.000 0.290 108 S C -0.482 173.617 174.600 -0.834 0.000 1.152 108 S CA -0.507 57.420 58.200 -0.454 0.000 1.072 108 S CB 1.546 64.562 63.200 -0.306 0.000 1.027 108 S HN 0.932 nan 8.310 nan 0.000 0.500 109 H N 1.128 120.105 119.070 -0.156 0.000 2.851 109 H HA 0.627 5.183 4.556 0.000 0.000 0.372 109 H C -1.528 173.527 175.328 -0.455 0.000 1.158 109 H CA -0.796 55.027 56.048 -0.374 0.000 1.159 109 H CB 1.816 31.372 29.762 -0.344 0.000 1.757 109 H HN 0.568 nan 8.280 nan 0.000 0.546 110 L N 2.849 123.688 121.223 -0.639 0.000 2.441 110 L HA 0.476 4.816 4.340 0.000 0.000 0.270 110 L C -1.942 174.575 176.870 -0.589 0.000 0.973 110 L CA -0.334 54.249 54.840 -0.428 0.000 0.842 110 L CB 0.639 42.565 42.059 -0.222 0.000 1.239 110 L HN 0.358 nan 8.230 nan 0.000 0.406 111 F N 1.501 121.471 119.950 0.032 0.000 2.620 111 F HA 0.834 5.361 4.527 0.000 0.000 0.320 111 F C 0.106 175.927 175.800 0.036 0.000 1.069 111 F CA -0.609 57.399 58.000 0.014 0.000 0.953 111 F CB 2.401 41.409 39.000 0.013 0.000 1.322 111 F HN 0.456 nan 8.300 nan 0.000 0.479 112 S N 0.692 116.553 115.700 0.268 0.000 2.548 112 S HA 0.925 5.395 4.470 0.000 0.000 0.286 112 S C -1.227 173.502 174.600 0.215 0.000 1.098 112 S CA -0.636 57.691 58.200 0.212 0.000 0.930 112 S CB 1.822 65.141 63.200 0.200 0.000 1.070 112 S HN 0.463 nan 8.310 nan 0.000 0.480 113 I N 2.026 122.726 120.570 0.218 0.000 2.647 113 I HA 0.481 4.652 4.170 0.000 0.000 0.295 113 I C -0.139 176.126 176.117 0.247 0.000 1.078 113 I CA -0.607 60.805 61.300 0.188 0.000 1.048 113 I CB 2.133 40.181 38.000 0.080 0.000 1.239 113 I HN 0.711 nan 8.210 nan 0.000 0.421 114 H N 2.598 121.657 119.070 -0.018 0.000 2.616 114 H HA 0.405 4.961 4.556 0.000 0.000 0.353 114 H C 0.683 175.807 175.328 -0.339 0.000 1.170 114 H CA -0.651 55.321 56.048 -0.127 0.000 1.212 114 H CB 2.217 32.037 29.762 0.097 0.000 1.653 114 H HN 0.797 nan 8.280 nan 0.000 0.537 115 A N 1.407 123.775 122.820 -0.753 0.000 1.958 115 A HA -0.240 4.080 4.320 0.000 0.000 0.221 115 A C 1.579 178.959 177.584 -0.341 0.000 1.178 115 A CA 1.613 53.283 52.037 -0.612 0.000 0.642 115 A CB -0.647 17.884 19.000 -0.781 0.000 0.816 115 A HN 0.733 nan 8.150 nan 0.000 0.453 116 H N -1.823 117.187 119.070 -0.099 0.000 2.529 116 H HA 0.170 4.726 4.556 0.000 0.000 0.277 116 H C 1.665 177.034 175.328 0.068 0.000 0.999 116 H CA 1.013 57.034 56.048 -0.046 0.000 1.256 116 H CB 0.174 29.929 29.762 -0.011 0.000 1.402 116 H HN 0.700 nan 8.280 nan 0.000 0.566 117 G N 1.190 110.089 108.800 0.165 0.000 2.159 117 G HA2 -0.252 3.708 3.960 0.000 0.000 0.170 117 G HA3 -0.252 3.708 3.960 0.000 0.000 0.170 117 G C 0.256 175.230 174.900 0.122 0.000 1.007 117 G CA 0.267 45.478 45.100 0.186 0.000 0.672 117 G HN 0.491 nan 8.290 nan 0.000 0.507 118 S N 0.191 115.946 115.700 0.091 0.000 2.585 118 S HA 0.817 5.287 4.470 0.000 0.000 0.277 118 S C 0.153 174.738 174.600 -0.025 0.000 1.241 118 S CA 0.513 58.711 58.200 -0.003 0.000 1.041 118 S CB 2.093 65.257 63.200 -0.061 0.000 0.987 118 S HN 1.403 nan 8.310 nan 0.000 0.512 119 T N -0.416 114.104 114.554 -0.057 0.000 2.908 119 T HA 0.674 5.024 4.350 0.000 0.000 0.290 119 T C -1.384 173.295 174.700 -0.036 0.000 1.034 119 T CA -0.865 61.210 62.100 -0.041 0.000 1.010 119 T CB 1.616 70.418 68.868 -0.110 0.000 1.068 119 T HN 0.622 nan 8.240 nan 0.000 0.481 120 D N 0.137 120.557 120.400 0.033 0.000 2.490 120 D HA 0.614 5.254 4.640 0.000 0.000 0.232 120 D C -1.216 175.182 176.300 0.163 0.000 1.053 120 D CA -0.399 53.627 54.000 0.044 0.000 0.914 120 D CB 2.831 43.639 40.800 0.014 0.000 1.431 120 D HN 0.502 nan 8.370 nan 0.000 0.483 121 V N -0.156 119.816 119.914 0.097 0.000 2.789 121 V HA 0.919 5.039 4.120 0.000 0.000 0.311 121 V C -0.458 175.551 176.094 -0.141 0.000 1.073 121 V CA 0.022 62.376 62.300 0.089 0.000 0.921 121 V CB 1.604 33.533 31.823 0.176 0.000 1.009 121 V HN 0.749 nan 8.190 nan 0.000 0.426 122 G N 3.743 112.367 108.800 -0.293 0.000 2.430 122 G HA2 0.304 4.264 3.960 0.000 0.000 0.300 122 G HA3 0.304 4.264 3.960 0.000 0.000 0.300 122 G C -1.037 173.541 174.900 -0.536 0.000 1.330 122 G CA -0.067 44.768 45.100 -0.442 0.000 0.813 122 G HN 0.661 nan 8.290 nan 0.000 0.487 123 Y N -0.526 119.642 120.300 -0.220 0.000 2.503 123 Y HA 0.296 4.846 4.550 0.000 0.000 0.278 123 Y C 0.550 176.467 175.900 0.028 0.000 1.111 123 Y CA 0.627 58.703 58.100 -0.040 0.000 1.270 123 Y CB 0.514 39.019 38.460 0.076 0.000 1.063 123 Y HN 0.529 nan 8.280 nan 0.000 0.548 124 Y N -1.392 118.780 120.300 -0.214 0.000 2.441 124 Y HA 0.738 5.288 4.550 0.000 0.000 0.334 124 Y C -1.754 174.081 175.900 -0.108 0.000 1.061 124 Y CA -2.536 55.474 58.100 -0.150 0.000 1.032 124 Y CB 0.533 38.820 38.460 -0.289 0.000 1.266 124 Y HN -0.220 nan 8.280 nan 0.000 0.441 125 L N 3.456 124.676 121.223 -0.004 0.000 2.415 125 L HA 0.904 5.244 4.340 0.000 0.000 0.256 125 L C -0.695 176.205 176.870 0.050 0.000 1.010 125 L CA -1.065 53.754 54.840 -0.034 0.000 0.826 125 L CB 2.808 44.852 42.059 -0.026 0.000 1.405 125 L HN 0.884 nan 8.230 nan 0.000 0.410 126 S N 1.389 117.116 115.700 0.044 0.000 2.536 126 S HA 0.859 5.329 4.470 0.000 0.000 0.271 126 S C -1.347 173.276 174.600 0.040 0.000 1.134 126 S CA -0.746 57.487 58.200 0.054 0.000 0.897 126 S CB 1.854 65.093 63.200 0.064 0.000 1.094 126 S HN 0.543 nan 8.310 nan 0.000 0.473 127 L N 1.470 122.710 121.223 0.029 0.000 2.376 127 L HA 0.900 5.240 4.340 0.000 0.000 0.258 127 L C 0.465 177.322 176.870 -0.022 0.000 1.013 127 L CA -0.178 54.661 54.840 -0.002 0.000 0.822 127 L CB 2.056 44.120 42.059 0.009 0.000 1.388 127 L HN 1.378 nan 8.230 nan 0.000 0.413 128 G N 0.323 109.080 108.800 -0.071 0.000 2.525 128 G HA2 -0.173 3.787 3.960 0.000 0.000 0.685 128 G HA3 -0.173 3.787 3.960 0.000 0.000 0.685 128 G C 0.400 175.261 174.900 -0.066 0.000 1.290 128 G CA -0.080 44.976 45.100 -0.074 0.000 0.915 128 G HN 0.842 nan 8.290 nan 0.000 0.548 129 S N -1.114 114.552 115.700 -0.057 0.000 2.419 129 S HA 0.112 4.582 4.470 0.000 0.000 0.233 129 S C 2.306 176.892 174.600 -0.022 0.000 1.016 129 S CA 1.970 60.145 58.200 -0.042 0.000 0.974 129 S CB -0.137 63.042 63.200 -0.034 0.000 0.786 129 S HN 2.116 nan 8.310 nan 0.000 0.492 130 G N 0.709 109.498 108.800 -0.018 0.000 2.880 130 G HA2 0.043 4.003 3.960 0.000 0.000 0.209 130 G HA3 0.043 4.003 3.960 0.000 0.000 0.209 130 G C 1.226 176.130 174.900 0.006 0.000 1.157 130 G CA 0.465 45.562 45.100 -0.005 0.000 0.779 130 G HN 0.518 nan 8.290 nan 0.000 0.539 131 S N 0.312 116.011 115.700 -0.001 0.000 2.393 131 S HA -0.237 4.233 4.470 0.000 0.000 0.235 131 S C 2.362 176.976 174.600 0.024 0.000 1.061 131 S CA 1.745 59.950 58.200 0.009 0.000 1.129 131 S CB -0.235 62.960 63.200 -0.008 0.000 1.011 131 S HN 0.190 nan 8.310 nan 0.000 0.436 132 L N 1.415 122.650 121.223 0.019 0.000 2.056 132 L HA 0.067 4.407 4.340 0.000 0.000 0.207 132 L C 2.780 179.672 176.870 0.037 0.000 1.078 132 L CA 1.855 56.712 54.840 0.028 0.000 0.749 132 L CB -1.259 40.812 42.059 0.021 0.000 0.901 132 L HN 0.419 nan 8.230 nan 0.000 0.433 133 A N -0.668 122.174 122.820 0.037 0.000 1.902 133 A HA -0.164 4.156 4.320 0.000 0.000 0.217 133 A C 2.493 180.112 177.584 0.057 0.000 1.181 133 A CA 1.895 53.961 52.037 0.049 0.000 0.623 133 A CB -0.951 18.080 19.000 0.052 0.000 0.818 133 A HN 0.390 nan 8.150 nan 0.000 0.443 134 A N -1.054 121.799 122.820 0.055 0.000 1.855 134 A HA -0.101 4.219 4.320 0.000 0.000 0.215 134 A C 2.178 179.812 177.584 0.083 0.000 1.191 134 A CA 2.274 54.353 52.037 0.069 0.000 0.613 134 A CB -0.540 18.497 19.000 0.061 0.000 0.829 134 A HN 0.552 nan 8.150 nan 0.000 0.442 135 M N 0.503 120.151 119.600 0.080 0.000 2.202 135 M HA -0.071 4.409 4.480 0.000 0.000 0.262 135 M C 2.045 178.396 176.300 0.085 0.000 1.063 135 M CA 1.507 56.869 55.300 0.103 0.000 1.097 135 M CB -0.767 31.883 32.600 0.084 0.000 1.382 135 M HN 0.399 nan 8.290 nan 0.000 0.413 136 A N -1.028 121.826 122.820 0.056 0.000 1.902 136 A HA -0.109 4.211 4.320 0.000 0.000 0.217 136 A C 2.197 179.779 177.584 -0.003 0.000 1.181 136 A CA 2.062 54.116 52.037 0.029 0.000 0.623 136 A CB -1.222 17.795 19.000 0.027 0.000 0.818 136 A HN 0.374 nan 8.150 nan 0.000 0.443 137 V N 0.220 120.146 119.914 0.020 0.000 2.261 137 V HA -0.259 3.861 4.120 0.000 0.000 0.246 137 V C 2.583 178.670 176.094 -0.013 0.000 1.047 137 V CA 2.011 64.312 62.300 0.003 0.000 1.015 137 V CB -0.818 31.068 31.823 0.105 0.000 0.642 137 V HN 0.583 nan 8.190 nan 0.000 0.446 138 L N -0.374 120.886 121.223 0.062 0.000 2.079 138 L HA -0.171 4.169 4.340 0.000 0.000 0.210 138 L C 2.588 179.420 176.870 -0.063 0.000 1.081 138 L CA 1.380 56.251 54.840 0.052 0.000 0.752 138 L CB -0.680 41.477 42.059 0.164 0.000 0.896 138 L HN 0.336 nan 8.230 nan 0.000 0.433 139 E N -0.333 119.867 120.200 0.000 0.000 2.347 139 E HA -0.080 4.270 4.350 0.000 0.000 0.196 139 E C 2.168 178.738 176.600 -0.049 0.000 1.008 139 E CA 0.703 57.107 56.400 0.006 0.000 0.852 139 E CB 0.178 29.920 29.700 0.070 0.000 0.783 139 E HN 0.401 nan 8.360 nan 0.000 0.505 140 S N -0.521 115.086 115.700 -0.155 0.000 2.492 140 S HA 0.032 4.502 4.470 0.000 0.000 0.218 140 S C 1.196 175.613 174.600 -0.306 0.000 1.016 140 S CA 0.124 58.148 58.200 -0.293 0.000 0.916 140 S CB 0.237 63.128 63.200 -0.515 0.000 0.791 140 S HN 0.313 nan 8.310 nan 0.000 0.513 141 H N -2.124 116.961 119.070 0.024 0.000 3.241 141 H HA 0.222 4.778 4.556 0.000 0.000 0.260 141 H C -0.049 175.270 175.328 -0.014 0.000 1.084 141 H CA -0.806 55.244 56.048 0.003 0.000 1.203 141 H CB -0.193 29.573 29.762 0.006 0.000 1.524 141 H HN 0.365 nan 8.280 nan 0.000 0.521 142 W N 4.558 125.788 121.300 -0.117 0.000 2.193 142 W HA 0.242 4.902 4.660 0.000 0.000 0.338 142 W C 0.181 176.608 176.519 -0.154 0.000 1.310 142 W CA 0.361 57.575 57.345 -0.218 0.000 1.243 142 W CB 0.556 29.649 29.460 -0.612 0.000 1.165 142 W HN 0.046 nan 8.180 nan 0.000 0.566 143 K N 3.631 123.341 120.400 -1.151 0.000 2.533 143 K HA 0.378 4.698 4.320 0.000 0.000 0.272 143 K C -1.385 174.164 176.600 -1.753 0.000 0.985 143 K CA -1.122 54.525 56.287 -1.067 0.000 0.876 143 K CB 1.534 33.741 32.500 -0.489 0.000 1.452 143 K HN 0.549 nan 8.250 nan 0.000 0.439 144 Q N 0.956 120.081 119.800 -1.126 0.000 2.327 144 Q HA 0.082 4.422 4.340 0.000 0.000 0.254 144 Q C -0.894 174.839 176.000 -0.446 0.000 0.952 144 Q CA 0.488 55.833 55.803 -0.764 0.000 0.884 144 Q CB 0.503 29.035 28.738 -0.344 0.000 1.224 144 Q HN 0.658 nan 8.270 nan 0.000 0.422 145 D N 2.190 122.409 120.400 -0.301 0.000 2.800 145 D HA -0.177 4.463 4.640 0.000 0.000 0.248 145 D C -1.114 175.098 176.300 -0.146 0.000 1.091 145 D CA 0.555 54.460 54.000 -0.160 0.000 0.746 145 D CB -1.000 39.723 40.800 -0.128 0.000 1.062 145 D HN 0.448 nan 8.370 nan 0.000 0.431 146 L N 0.541 121.690 121.223 -0.123 0.000 2.399 146 L HA 0.344 4.684 4.340 0.000 0.000 0.266 146 L C 1.718 178.606 176.870 0.029 0.000 1.114 146 L CA -0.273 54.512 54.840 -0.092 0.000 0.804 146 L CB 1.141 43.141 42.059 -0.099 0.000 1.146 146 L HN 0.137 nan 8.230 nan 0.000 0.451 147 T N -2.082 112.450 114.554 -0.038 0.000 2.874 147 T HA 0.156 4.506 4.350 0.000 0.000 0.281 147 T C 0.959 175.513 174.700 -0.243 0.000 0.994 147 T CA -0.694 61.381 62.100 -0.041 0.000 1.015 147 T CB 1.231 70.058 68.868 -0.068 0.000 1.028 147 T HN 0.692 nan 8.240 nan 0.000 0.523 148 K N 0.393 120.533 120.400 -0.435 0.000 2.089 148 K HA -0.241 4.079 4.320 0.000 0.000 0.210 148 K C 1.825 178.086 176.600 -0.567 0.000 1.048 148 K CA 2.053 57.727 56.287 -1.022 0.000 0.926 148 K CB -0.197 31.915 32.500 -0.647 0.000 0.714 148 K HN 0.693 nan 8.250 nan 0.000 0.448 149 E N 0.678 120.697 120.200 -0.301 0.000 2.072 149 E HA -0.125 4.225 4.350 0.000 0.000 0.191 149 E C 1.836 178.340 176.600 -0.160 0.000 0.985 149 E CA 1.389 57.675 56.400 -0.190 0.000 0.801 149 E CB 0.045 29.676 29.700 -0.115 0.000 0.750 149 E HN 0.406 nan 8.360 nan 0.000 0.452 150 E N 0.328 120.437 120.200 -0.153 0.000 2.077 150 E HA -0.183 4.167 4.350 0.000 0.000 0.193 150 E C 2.064 178.601 176.600 -0.106 0.000 0.989 150 E CA 0.975 57.306 56.400 -0.116 0.000 0.800 150 E CB -0.180 29.452 29.700 -0.113 0.000 0.746 150 E HN 0.264 nan 8.360 nan 0.000 0.452 151 A N 1.660 124.392 122.820 -0.147 0.000 1.877 151 A HA -0.182 4.138 4.320 0.000 0.000 0.216 151 A C 2.169 179.696 177.584 -0.095 0.000 1.186 151 A CA 1.102 53.090 52.037 -0.082 0.000 0.620 151 A CB -0.462 18.476 19.000 -0.104 0.000 0.822 151 A HN 0.107 nan 8.150 nan 0.000 0.443 152 I N -0.163 120.292 120.570 -0.191 0.000 2.163 152 I HA -0.217 3.953 4.170 0.000 0.000 0.243 152 I C 2.420 178.482 176.117 -0.092 0.000 1.085 152 I CA 1.548 62.730 61.300 -0.196 0.000 1.347 152 I CB -1.194 36.649 38.000 -0.262 0.000 1.044 152 I HN 0.260 nan 8.210 nan 0.000 0.408 153 K N 0.888 121.260 120.400 -0.046 0.000 1.991 153 K HA -0.190 4.130 4.320 0.000 0.000 0.212 153 K C 2.182 178.798 176.600 0.026 0.000 1.049 153 K CA 1.326 57.617 56.287 0.008 0.000 0.932 153 K CB -0.895 31.594 32.500 -0.018 0.000 0.717 153 K HN 0.154 nan 8.250 nan 0.000 0.441 154 L N 1.033 122.269 121.223 0.022 0.000 2.013 154 L HA -0.180 4.160 4.340 0.000 0.000 0.212 154 L C 2.244 179.172 176.870 0.096 0.000 1.073 154 L CA 2.391 57.278 54.840 0.077 0.000 0.753 154 L CB -1.018 41.101 42.059 0.100 0.000 0.890 154 L HN 0.219 nan 8.230 nan 0.000 0.432 155 A N -1.847 121.015 122.820 0.070 0.000 1.877 155 A HA -0.229 4.091 4.320 0.000 0.000 0.216 155 A C 2.526 180.140 177.584 0.051 0.000 1.186 155 A CA 2.007 54.082 52.037 0.064 0.000 0.620 155 A CB -1.234 17.783 19.000 0.029 0.000 0.822 155 A HN 0.521 nan 8.150 nan 0.000 0.443 156 S N -0.442 115.280 115.700 0.037 0.000 2.382 156 S HA -0.189 4.281 4.470 0.000 0.000 0.228 156 S C 1.655 176.313 174.600 0.096 0.000 1.027 156 S CA 1.747 59.994 58.200 0.078 0.000 0.991 156 S CB -0.529 62.764 63.200 0.154 0.000 0.823 156 S HN 0.558 nan 8.310 nan 0.000 0.469 157 D N 1.116 121.577 120.400 0.101 0.000 2.144 157 D HA 0.051 4.691 4.640 0.000 0.000 0.200 157 D C 2.174 178.548 176.300 0.124 0.000 0.978 157 D CA 1.186 55.260 54.000 0.124 0.000 0.833 157 D CB -0.564 40.314 40.800 0.129 0.000 0.961 157 D HN 0.464 nan 8.370 nan 0.000 0.470 158 A N 1.050 123.936 122.820 0.110 0.000 1.877 158 A HA -0.140 4.180 4.320 0.000 0.000 0.216 158 A C 2.103 179.726 177.584 0.064 0.000 1.186 158 A CA 0.852 52.948 52.037 0.098 0.000 0.620 158 A CB -0.509 18.553 19.000 0.104 0.000 0.822 158 A HN 0.118 nan 8.150 nan 0.000 0.443 159 I N 0.276 120.872 120.570 0.043 0.000 2.361 159 I HA -0.246 3.925 4.170 0.000 0.000 0.251 159 I C 2.544 178.630 176.117 -0.052 0.000 1.133 159 I CA 1.304 62.603 61.300 -0.002 0.000 1.413 159 I CB -1.606 36.390 38.000 -0.006 0.000 1.073 159 I HN 0.484 nan 8.210 nan 0.000 0.424 160 Q N 0.522 120.311 119.800 -0.018 0.000 2.046 160 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 160 Q C 2.465 178.454 176.000 -0.018 0.000 0.975 160 Q CA 1.757 57.512 55.803 -0.081 0.000 0.836 160 Q CB -0.214 28.611 28.738 0.146 0.000 0.896 160 Q HN 0.519 nan 8.270 nan 0.000 0.428 161 A N 1.187 124.076 122.820 0.116 0.000 1.940 161 A HA -0.232 4.088 4.320 0.000 0.000 0.221 161 A C 2.224 179.857 177.584 0.082 0.000 1.190 161 A CA 2.064 54.189 52.037 0.148 0.000 0.647 161 A CB -1.295 17.774 19.000 0.115 0.000 0.821 161 A HN 0.517 nan 8.150 nan 0.000 0.457 162 G N -0.360 108.445 108.800 0.007 0.000 2.404 162 G HA2 -0.129 3.831 3.960 0.000 0.000 0.214 162 G HA3 -0.129 3.831 3.960 0.000 0.000 0.214 162 G C 1.540 176.387 174.900 -0.088 0.000 1.189 162 G CA 0.936 46.022 45.100 -0.024 0.000 0.789 162 G HN 0.468 nan 8.290 nan 0.000 0.533 163 I N -0.458 119.971 120.570 -0.235 0.000 2.145 163 I HA -0.290 3.881 4.170 0.000 0.000 0.244 163 I C 2.673 178.587 176.117 -0.340 0.000 1.075 163 I CA 1.585 62.635 61.300 -0.416 0.000 1.332 163 I CB -0.274 37.261 38.000 -0.775 0.000 1.033 163 I HN 0.358 nan 8.210 nan 0.000 0.410 164 W N 0.590 121.902 121.300 0.021 0.000 2.441 164 W HA -0.091 4.569 4.660 0.000 0.000 0.302 164 W C 2.297 178.826 176.519 0.016 0.000 1.191 164 W CA 0.506 57.861 57.345 0.018 0.000 1.327 164 W CB -0.488 28.983 29.460 0.019 0.000 1.128 164 W HN 0.082 nan 8.180 nan 0.000 0.522 165 N N -0.802 118.034 118.700 0.226 0.000 2.392 165 N HA -0.037 4.703 4.740 0.000 0.000 0.177 165 N C -0.365 175.191 175.510 0.078 0.000 1.066 165 N CA 0.494 53.627 53.050 0.138 0.000 0.895 165 N CB 0.078 38.636 38.487 0.119 0.000 0.988 165 N HN -0.080 nan 8.380 nan 0.000 0.457 166 D N -0.170 120.259 120.400 0.049 0.000 2.217 166 D HA 0.214 4.854 4.640 0.000 0.000 0.243 166 D C 0.670 176.978 176.300 0.014 0.000 1.054 166 D CA -0.404 53.609 54.000 0.023 0.000 0.838 166 D CB 1.217 42.019 40.800 0.005 0.000 1.162 166 D HN -0.095 nan 8.370 nan 0.000 0.472 167 L N 2.740 123.972 121.223 0.016 0.000 2.376 167 L HA 0.153 4.493 4.340 0.000 0.000 0.219 167 L C 2.040 178.910 176.870 0.000 0.000 1.133 167 L CA 0.741 55.589 54.840 0.013 0.000 0.816 167 L CB -0.038 42.031 42.059 0.017 0.000 0.933 167 L HN 0.568 nan 8.230 nan 0.000 0.449 168 G N -1.111 107.686 108.800 -0.006 0.000 3.088 168 G HA2 0.089 4.049 3.960 0.000 0.000 0.212 168 G HA3 0.089 4.049 3.960 0.000 0.000 0.212 168 G C 0.331 175.218 174.900 -0.021 0.000 1.173 168 G CA 0.061 45.154 45.100 -0.012 0.000 0.779 168 G HN 0.235 nan 8.290 nan 0.000 0.540 169 S N -1.632 114.050 115.700 -0.031 0.000 2.569 169 S HA 0.870 5.340 4.470 0.000 0.000 0.280 169 S C -0.010 174.538 174.600 -0.087 0.000 1.111 169 S CA -0.041 58.126 58.200 -0.055 0.000 0.887 169 S CB 2.442 65.605 63.200 -0.062 0.000 1.095 169 S HN 0.794 nan 8.310 nan 0.000 0.476 170 G N -0.023 108.705 108.800 -0.119 0.000 2.317 170 G HA2 0.541 4.501 3.960 0.000 0.000 0.293 170 G HA3 0.541 4.501 3.960 0.000 0.000 0.293 170 G C -0.378 174.426 174.900 -0.160 0.000 1.287 170 G CA 0.313 45.309 45.100 -0.173 0.000 0.850 170 G HN 1.171 nan 8.290 nan 0.000 0.515 171 S N -1.111 114.487 115.700 -0.170 0.000 4.142 171 S HA -0.229 4.241 4.470 0.000 0.000 0.624 171 S C 0.642 175.162 174.600 -0.134 0.000 1.892 171 S CA 1.480 59.611 58.200 -0.116 0.000 4.236 171 S CB -1.535 61.629 63.200 -0.061 0.000 0.204 171 S HN 1.208 nan 8.310 nan 0.000 0.486 172 N N 0.518 119.167 118.700 -0.085 0.000 2.502 172 N HA 0.625 5.365 4.740 0.000 0.000 0.280 172 N C -1.278 174.197 175.510 -0.059 0.000 1.223 172 N CA -0.675 52.335 53.050 -0.066 0.000 0.966 172 N CB 1.034 39.500 38.487 -0.035 0.000 1.203 172 N HN 0.322 nan 8.380 nan 0.000 0.565 173 V N 0.944 120.845 119.914 -0.022 0.000 2.378 173 V HA 0.287 4.407 4.120 0.000 0.000 0.288 173 V C -0.958 175.160 176.094 0.038 0.000 1.016 173 V CA -0.689 61.617 62.300 0.012 0.000 0.840 173 V CB 1.225 33.083 31.823 0.060 0.000 0.994 173 V HN 0.597 nan 8.190 nan 0.000 0.431 174 D N 3.374 123.780 120.400 0.009 0.000 2.168 174 D HA 0.670 5.310 4.640 0.000 0.000 0.246 174 D C -0.411 175.868 176.300 -0.035 0.000 1.050 174 D CA -0.026 53.963 54.000 -0.018 0.000 0.857 174 D CB 2.362 43.170 40.800 0.014 0.000 1.169 174 D HN 0.271 nan 8.370 nan 0.000 0.453 175 V N 0.902 120.749 119.914 -0.111 0.000 3.001 175 V HA 0.578 4.698 4.120 0.000 0.000 0.314 175 V C -0.594 175.403 176.094 -0.162 0.000 1.099 175 V CA -0.765 61.431 62.300 -0.174 0.000 0.989 175 V CB 2.589 34.166 31.823 -0.410 0.000 1.040 175 V HN 0.750 nan 8.190 nan 0.000 0.434 176 C N 2.976 122.183 119.300 -0.156 0.000 2.705 176 C HA 0.716 5.176 4.460 0.000 0.000 0.369 176 C C -0.898 173.986 174.990 -0.178 0.000 1.069 176 C CA -0.245 58.638 59.018 -0.225 0.000 1.260 176 C CB 0.355 27.884 27.740 -0.350 0.000 1.764 176 C HN 0.706 nan 8.230 nan 0.000 0.469 177 V N 7.310 127.125 119.914 -0.165 0.000 2.472 177 V HA 0.594 4.714 4.120 0.000 0.000 0.290 177 V C 0.037 176.128 176.094 -0.005 0.000 1.037 177 V CA -0.267 62.008 62.300 -0.043 0.000 0.908 177 V CB 1.656 33.447 31.823 -0.053 0.000 0.985 177 V HN 0.897 nan 8.190 nan 0.000 0.454 178 M N 4.051 123.713 119.600 0.104 0.000 2.053 178 M HA 0.431 4.911 4.480 0.000 0.000 0.297 178 M C -0.544 175.821 176.300 0.109 0.000 0.921 178 M CA -0.039 55.314 55.300 0.088 0.000 0.918 178 M CB 1.713 34.367 32.600 0.089 0.000 1.499 178 M HN 0.697 nan 8.290 nan 0.000 0.422 179 E N 1.922 122.192 120.200 0.116 0.000 2.175 179 E HA 0.330 4.680 4.350 0.000 0.000 0.278 179 E C 0.528 177.144 176.600 0.027 0.000 0.969 179 E CA -0.389 56.069 56.400 0.096 0.000 0.796 179 E CB 1.339 31.148 29.700 0.182 0.000 1.104 179 E HN 0.663 nan 8.360 nan 0.000 0.395 180 I N 3.236 123.785 120.570 -0.035 0.000 2.182 180 I HA -0.321 3.849 4.170 0.000 0.000 0.248 180 I C 1.798 177.923 176.117 0.013 0.000 1.073 180 I CA 2.304 63.590 61.300 -0.024 0.000 1.335 180 I CB 0.020 37.989 38.000 -0.052 0.000 1.031 180 I HN 0.748 nan 8.210 nan 0.000 0.420 181 G N -0.717 108.098 108.800 0.025 0.000 2.833 181 G HA2 0.115 4.075 3.960 0.000 0.000 0.210 181 G HA3 0.115 4.075 3.960 0.000 0.000 0.210 181 G C 0.730 175.654 174.900 0.041 0.000 1.139 181 G CA -0.186 44.933 45.100 0.032 0.000 0.771 181 G HN 0.221 nan 8.290 nan 0.000 0.535 182 K N 0.378 120.807 120.400 0.049 0.000 2.393 182 K HA 0.411 4.731 4.320 0.000 0.000 0.241 182 K C -1.067 175.569 176.600 0.060 0.000 1.055 182 K CA -0.961 55.357 56.287 0.051 0.000 0.951 182 K CB 0.730 33.260 32.500 0.050 0.000 1.285 182 K HN -0.176 nan 8.250 nan 0.000 0.500 183 D N 0.469 120.906 120.400 0.060 0.000 2.357 183 D HA 0.199 4.839 4.640 0.000 0.000 0.242 183 D C -0.475 175.868 176.300 0.070 0.000 1.153 183 D CA 0.010 54.055 54.000 0.074 0.000 0.918 183 D CB 0.868 41.711 40.800 0.072 0.000 1.181 183 D HN 0.542 nan 8.370 nan 0.000 0.435 184 A N 1.341 124.216 122.820 0.092 0.000 2.363 184 A HA 0.371 4.691 4.320 0.000 0.000 0.270 184 A C 0.023 177.588 177.584 -0.031 0.000 1.121 184 A CA -0.478 51.579 52.037 0.034 0.000 0.800 184 A CB 0.052 19.105 19.000 0.088 0.000 1.052 184 A HN 0.550 nan 8.150 nan 0.000 0.493 185 E N 2.003 122.148 120.200 -0.090 0.000 2.145 185 E HA 0.414 4.764 4.350 0.000 0.000 0.270 185 E C -1.423 175.073 176.600 -0.172 0.000 0.906 185 E CA -0.634 55.713 56.400 -0.088 0.000 0.761 185 E CB 1.183 30.856 29.700 -0.045 0.000 1.116 185 E HN 0.542 nan 8.360 nan 0.000 0.408 186 Y N 5.032 125.125 120.300 -0.346 0.000 2.350 186 Y HA 0.362 4.912 4.550 0.000 0.000 0.340 186 Y C -1.199 174.585 175.900 -0.193 0.000 1.006 186 Y CA -0.822 57.024 58.100 -0.423 0.000 1.166 186 Y CB 0.452 38.630 38.460 -0.469 0.000 1.168 186 Y HN 0.602 nan 8.280 nan 0.000 0.502 190 N N 2.953 121.586 118.700 -0.112 0.000 2.738 190 N HA -0.267 4.473 4.740 0.000 0.000 0.249 190 N C 0.058 175.561 175.510 -0.013 0.000 1.047 190 N CA 1.196 54.220 53.050 -0.044 0.000 0.707 190 N CB -1.583 36.876 38.487 -0.047 0.000 0.937 190 N HN 0.716 nan 8.380 nan 0.000 0.545 191 Y N -0.130 120.097 120.300 -0.120 0.000 2.315 191 Y HA 0.011 4.561 4.550 0.000 0.000 0.288 191 Y C 0.481 176.343 175.900 -0.063 0.000 1.154 191 Y CA 1.328 59.369 58.100 -0.098 0.000 1.229 191 Y CB 0.311 38.710 38.460 -0.101 0.000 0.980 191 Y HN 0.345 nan 8.280 nan 0.000 0.540 192 L N 0.258 121.451 121.223 -0.049 0.000 2.431 192 L HA 0.349 4.689 4.340 0.000 0.000 0.266 192 L C -0.710 176.131 176.870 -0.047 0.000 0.978 192 L CA -0.502 54.278 54.840 -0.100 0.000 0.822 192 L CB 2.383 44.430 42.059 -0.019 0.000 1.310 192 L HN 0.033 nan 8.230 nan 0.000 0.409 193 T N -1.935 112.593 114.554 -0.044 0.000 3.418 193 T HA 0.298 4.649 4.350 0.000 0.000 0.315 193 T C -2.035 172.674 174.700 0.014 0.000 1.447 193 T CA -0.921 61.166 62.100 -0.020 0.000 1.641 193 T CB 0.613 69.466 68.868 -0.025 0.000 0.904 193 T HN 0.420 nan 8.240 nan 0.000 0.640 194 P HA 0.268 nan 4.420 nan 0.000 0.255 194 P C -0.411 177.013 177.300 0.206 0.000 1.357 194 P CA -0.182 63.012 63.100 0.157 0.000 0.839 194 P CB 0.131 32.005 31.700 0.290 0.000 1.356 195 N N 0.284 119.044 118.700 0.100 0.000 2.672 195 N HA 0.137 4.877 4.740 0.000 0.000 0.295 195 N C -0.717 174.830 175.510 0.061 0.000 1.924 195 N CA -0.180 52.932 53.050 0.103 0.000 0.851 195 N CB 1.630 40.145 38.487 0.047 0.000 1.281 195 N HN -0.091 nan 8.380 nan 0.000 0.494 196 V N 1.008 120.956 119.914 0.056 0.000 2.530 196 V HA 0.217 4.337 4.120 0.000 0.000 0.282 196 V C 1.206 177.324 176.094 0.040 0.000 1.048 196 V CA -0.580 61.742 62.300 0.037 0.000 0.997 196 V CB 1.415 33.254 31.823 0.026 0.000 0.987 196 V HN 0.236 nan 8.190 nan 0.000 0.477 197 R N 4.108 124.628 120.500 0.034 0.000 2.449 197 R HA 0.084 4.424 4.340 0.000 0.000 0.296 197 R C 0.551 176.869 176.300 0.030 0.000 1.047 197 R CA -0.210 55.910 56.100 0.034 0.000 1.018 197 R CB 0.487 30.806 30.300 0.031 0.000 0.962 197 R HN 0.961 nan 8.270 nan 0.000 0.428 198 E N 2.762 122.980 120.200 0.030 0.000 2.422 198 E HA -0.048 4.302 4.350 0.000 0.000 0.260 198 E C -0.547 176.068 176.600 0.024 0.000 1.108 198 E CA -0.426 55.989 56.400 0.024 0.000 0.943 198 E CB 0.613 30.326 29.700 0.023 0.000 0.961 198 E HN 0.519 nan 8.360 nan 0.000 0.443 199 E N 1.621 121.831 120.200 0.018 0.000 2.415 199 E HA -0.044 4.306 4.350 0.000 0.000 0.263 199 E C -0.438 176.176 176.600 0.023 0.000 0.995 199 E CA -0.176 56.234 56.400 0.017 0.000 0.915 199 E CB 0.636 30.340 29.700 0.007 0.000 0.951 199 E HN 0.285 nan 8.360 nan 0.000 0.449 200 K N 3.244 123.664 120.400 0.034 0.000 2.414 200 K HA -0.090 4.230 4.320 0.000 0.000 0.272 200 K C 0.803 177.418 176.600 0.025 0.000 0.993 200 K CA -0.041 56.278 56.287 0.053 0.000 0.964 200 K CB 0.584 33.144 32.500 0.101 0.000 0.925 200 K HN 0.514 nan 8.250 nan 0.000 0.487 201 Q N 1.578 121.400 119.800 0.036 0.000 2.226 201 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 201 Q C -0.005 175.962 176.000 -0.056 0.000 0.975 201 Q CA 1.609 57.414 55.803 0.004 0.000 0.866 201 Q CB 0.216 28.971 28.738 0.028 0.000 0.915 201 Q HN 0.420 nan 8.270 nan 0.000 0.440 202 K N -1.725 118.607 120.400 -0.113 0.000 2.522 202 K HA 0.451 4.771 4.320 0.000 0.000 0.275 202 K C -1.539 174.774 176.600 -0.479 0.000 1.006 202 K CA -0.624 55.469 56.287 -0.323 0.000 0.890 202 K CB 1.835 34.063 32.500 -0.453 0.000 1.475 202 K HN -0.085 nan 8.250 nan 0.000 0.441 203 S N 0.929 116.313 115.700 -0.526 0.000 2.475 203 S HA 0.408 4.878 4.470 0.000 0.000 0.298 203 S C -0.729 173.470 174.600 -0.669 0.000 1.119 203 S CA -0.475 57.474 58.200 -0.418 0.000 1.085 203 S CB 0.427 63.496 63.200 -0.219 0.000 1.028 203 S HN 0.552 nan 8.310 nan 0.000 0.489 204 Y N 2.396 122.594 120.300 -0.171 0.000 2.571 204 Y HA 0.370 4.920 4.550 0.000 0.000 0.275 204 Y C 0.970 176.574 175.900 -0.494 0.000 1.179 204 Y CA -0.424 57.470 58.100 -0.343 0.000 1.242 204 Y CB 0.087 38.380 38.460 -0.278 0.000 1.126 204 Y HN 0.537 nan 8.280 nan 0.000 0.524 205 K N 1.263 121.544 120.400 -0.198 0.000 2.453 205 K HA 0.051 4.371 4.320 0.000 0.000 0.280 205 K C -0.899 175.606 176.600 -0.158 0.000 1.045 205 K CA 0.100 56.333 56.287 -0.091 0.000 1.059 205 K CB 0.102 32.576 32.500 -0.043 0.000 0.901 205 K HN 0.035 nan 8.250 nan 0.000 0.475 206 F N 5.686 125.663 119.950 0.045 0.000 2.375 206 F HA 0.254 4.781 4.527 0.000 0.000 0.333 206 F C -1.279 174.535 175.800 0.022 0.000 1.104 206 F CA -1.990 56.033 58.000 0.037 0.000 1.149 206 F CB 0.489 39.514 39.000 0.040 0.000 1.190 206 F HN 0.499 nan 8.300 nan 0.000 0.533 207 P HA 0.115 nan 4.420 nan 0.000 0.271 207 P C -0.677 176.694 177.300 0.118 0.000 1.220 207 P CA -0.275 62.897 63.100 0.120 0.000 0.768 207 P CB 0.514 32.268 31.700 0.091 0.000 0.848 208 R N 1.778 122.327 120.500 0.082 0.000 2.585 208 R HA 0.266 4.606 4.340 0.000 0.000 0.275 208 R C 1.394 177.721 176.300 0.044 0.000 1.018 208 R CA 1.031 57.167 56.100 0.060 0.000 1.072 208 R CB -0.404 29.922 30.300 0.043 0.000 0.953 208 R HN 0.882 nan 8.270 nan 0.000 0.419 209 G N 1.583 110.400 108.800 0.029 0.000 2.195 209 G HA2 -0.280 3.680 3.960 0.000 0.000 0.224 209 G HA3 -0.280 3.680 3.960 0.000 0.000 0.224 209 G C 0.935 175.842 174.900 0.013 0.000 0.990 209 G CA 0.307 45.418 45.100 0.017 0.000 0.639 209 G HN 0.595 nan 8.290 nan 0.000 0.514 210 T N 1.186 115.753 114.554 0.022 0.000 2.833 210 T HA 0.071 4.421 4.350 0.000 0.000 0.269 210 T C 1.344 176.014 174.700 -0.049 0.000 1.054 210 T CA 1.813 63.920 62.100 0.011 0.000 1.135 210 T CB -0.100 68.796 68.868 0.046 0.000 0.869 210 T HN 0.492 nan 8.240 nan 0.000 0.466 211 T N 2.469 116.978 114.554 -0.074 0.000 2.771 211 T HA 0.589 4.939 4.350 0.000 0.000 0.291 211 T C -0.035 174.636 174.700 -0.049 0.000 0.954 211 T CA -0.686 61.361 62.100 -0.088 0.000 1.045 211 T CB 1.207 70.007 68.868 -0.113 0.000 0.917 211 T HN 0.234 nan 8.240 nan 0.000 0.484 212 A N 3.971 126.766 122.820 -0.043 0.000 2.395 212 A HA 0.517 4.837 4.320 0.000 0.000 0.286 212 A C 0.205 177.774 177.584 -0.026 0.000 1.193 212 A CA -0.461 51.560 52.037 -0.027 0.000 0.852 212 A CB -0.097 18.889 19.000 -0.022 0.000 1.118 212 A HN 0.697 nan 8.150 nan 0.000 0.524 213 V N 4.466 124.369 119.914 -0.020 0.000 2.539 213 V HA 0.226 4.346 4.120 0.000 0.000 0.292 213 V C 1.077 177.164 176.094 -0.012 0.000 1.045 213 V CA -0.171 62.119 62.300 -0.017 0.000 0.945 213 V CB 1.483 33.298 31.823 -0.014 0.000 0.993 213 V HN 0.934 nan 8.190 nan 0.000 0.464 214 L N 2.528 123.744 121.223 -0.011 0.000 2.388 214 L HA 0.371 4.711 4.340 0.000 0.000 0.209 214 L C 0.823 177.689 176.870 -0.007 0.000 1.061 214 L CA 0.596 55.431 54.840 -0.009 0.000 0.834 214 L CB 0.216 42.270 42.059 -0.009 0.000 1.029 214 L HN 0.592 nan 8.230 nan 0.000 0.473 215 K N 0.057 120.453 120.400 -0.007 0.000 2.551 215 K HA 0.379 4.699 4.320 0.000 0.000 0.269 215 K C -1.506 175.091 176.600 -0.005 0.000 0.949 215 K CA -0.552 55.732 56.287 -0.005 0.000 0.849 215 K CB 2.689 35.186 32.500 -0.005 0.000 1.411 215 K HN -0.145 nan 8.250 nan 0.000 0.432 216 E N 1.168 121.366 120.200 -0.004 0.000 2.367 216 E HA 0.585 4.935 4.350 0.000 0.000 0.273 216 E C -1.888 174.710 176.600 -0.002 0.000 0.903 216 E CA -0.688 55.710 56.400 -0.003 0.000 0.764 216 E CB 1.926 31.625 29.700 -0.002 0.000 1.252 216 E HN 0.706 nan 8.360 nan 0.000 0.446 217 S N 2.505 118.204 115.700 -0.001 0.000 2.578 217 S HA 0.449 4.919 4.470 0.000 0.000 0.272 217 S C -0.917 173.683 174.600 -0.000 0.000 1.145 217 S CA -0.979 57.220 58.200 -0.001 0.000 0.835 217 S CB 0.491 63.691 63.200 -0.001 0.000 1.104 217 S HN 0.416 nan 8.310 nan 0.000 0.458 218 I N 1.683 122.253 120.570 0.001 0.000 2.499 218 I HA 0.474 4.644 4.170 0.000 0.000 0.296 218 I C -0.303 175.815 176.117 0.001 0.000 0.992 218 I CA -0.799 60.502 61.300 0.001 0.000 1.297 218 I CB 1.469 39.470 38.000 0.002 0.000 1.410 218 I HN 0.540 nan 8.210 nan 0.000 0.507 219 V N 4.490 124.405 119.914 0.001 0.000 2.483 219 V HA 0.227 4.347 4.120 0.000 0.000 0.295 219 V C 0.134 176.229 176.094 0.002 0.000 1.035 219 V CA -0.859 61.441 62.300 0.001 0.000 0.896 219 V CB 1.740 33.563 31.823 0.001 0.000 0.986 219 V HN 0.720 nan 8.190 nan 0.000 0.447 220 N N 4.022 122.723 118.700 0.001 0.000 2.411 220 N HA 0.274 5.014 4.740 0.000 0.000 0.259 220 N C 0.459 175.970 175.510 0.002 0.000 1.103 220 N CA -0.195 52.856 53.050 0.002 0.000 0.954 220 N CB 0.680 39.168 38.487 0.001 0.000 1.085 220 N HN 0.551 nan 8.380 nan 0.000 0.485 221 I N 1.290 121.862 120.570 0.002 0.000 3.172 221 I HA 0.072 4.242 4.170 0.000 0.000 0.278 221 I C 0.408 176.527 176.117 0.003 0.000 1.174 221 I CA 0.175 61.477 61.300 0.003 0.000 1.445 221 I CB -0.593 37.409 38.000 0.003 0.000 1.175 221 I HN 0.448 nan 8.210 nan 0.000 0.447 222 C N 2.386 121.688 119.300 0.003 0.000 2.657 222 C HA 0.166 4.626 4.460 0.000 0.000 0.404 222 C C 0.750 175.741 174.990 0.002 0.000 1.291 222 C CA -0.691 58.328 59.018 0.002 0.000 2.218 222 C CB 0.208 27.950 27.740 0.003 0.000 2.687 222 C HN 0.516 nan 8.230 nan 0.000 0.634 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683