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 3ctm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGEIESYCNK ELGPLPTKAP TLSKNVLDLF SLKGKVASVT GSSGGIGWAV DATA SEQUENCE AEAYAQAGAD VAIWYNSHPA DEKAEHLQKT YGVHSKAYKC NISDPKSVEE DATA SEQUENCE TISQQEKDFG TIDVFVANAG VTWTQGPEID XXXXXXXXKI ISVDLNGVYY DATA SEQUENCE CSHNIGKIFK KNGKGSLIIT SSISGKIVNI PQLQAPYNTA KAACTHLAKS DATA SEQUENCE LAIEWAPFAR VNTISPGYID TDITDFASKD MKAKWWQLTP LGREGLTQEL DATA SEQUENCE VGGYLYLASN ASTFTTGSDV VIDGGYTCP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 G N 1.083 109.877 108.800 -0.010 0.000 2.584 2 G HA2 -0.175 3.785 3.960 0.000 0.000 0.229 2 G HA3 -0.175 3.785 3.960 0.000 0.000 0.229 2 G C -0.826 174.064 174.900 -0.016 0.000 1.320 2 G CA -0.061 45.032 45.100 -0.011 0.000 0.891 2 G HN 0.642 nan 8.290 nan 0.000 0.573 3 E N -0.213 119.977 120.200 -0.017 0.000 2.316 3 E HA 0.411 4.761 4.350 0.000 0.000 0.275 3 E C -0.002 176.576 176.600 -0.036 0.000 1.029 3 E CA -0.035 56.351 56.400 -0.023 0.000 0.871 3 E CB 0.802 30.491 29.700 -0.019 0.000 1.022 3 E HN 0.404 nan 8.360 nan 0.000 0.418 4 I N 3.815 124.357 120.570 -0.047 0.000 2.312 4 I HA 0.105 4.275 4.170 0.000 0.000 0.290 4 I C 0.198 176.256 176.117 -0.098 0.000 1.008 4 I CA -0.492 60.761 61.300 -0.078 0.000 1.226 4 I CB 0.938 38.892 38.000 -0.077 0.000 1.371 4 I HN 0.254 nan 8.210 nan 0.000 0.468 5 E N 4.438 124.557 120.200 -0.134 0.000 2.216 5 E HA 0.213 4.563 4.350 0.000 0.000 0.279 5 E C -0.224 176.232 176.600 -0.240 0.000 0.997 5 E CA -0.336 55.982 56.400 -0.137 0.000 0.817 5 E CB 1.904 31.550 29.700 -0.091 0.000 1.096 5 E HN 0.528 nan 8.360 nan 0.000 0.393 6 S N 2.204 117.811 115.700 -0.155 0.000 2.568 6 S HA -0.020 4.450 4.470 0.000 0.000 0.282 6 S C 0.414 174.939 174.600 -0.124 0.000 1.338 6 S CA -0.044 58.068 58.200 -0.147 0.000 1.045 6 S CB 0.239 63.413 63.200 -0.045 0.000 0.873 6 S HN 0.389 nan 8.310 nan 0.000 0.516 7 Y N 2.037 122.340 120.300 0.005 0.000 2.517 7 Y HA 0.144 4.694 4.550 0.000 0.000 0.281 7 Y C 2.262 178.162 175.900 -0.000 0.000 1.125 7 Y CA -0.354 57.748 58.100 0.003 0.000 1.283 7 Y CB -0.736 37.725 38.460 0.002 0.000 1.042 7 Y HN 0.713 nan 8.280 nan 0.000 0.547 8 C N -0.745 118.633 119.300 0.130 0.000 2.538 8 C HA 0.138 4.598 4.460 0.000 0.000 0.281 8 C C 0.683 175.701 174.990 0.047 0.000 1.320 8 C CA 0.394 59.453 59.018 0.069 0.000 1.714 8 C CB -0.487 27.273 27.740 0.033 0.000 2.095 8 C HN 0.415 nan 8.230 nan 0.000 0.497 9 N N -0.043 118.679 118.700 0.038 0.000 2.616 9 N HA 0.137 4.877 4.740 0.000 0.000 0.281 9 N C 0.050 175.578 175.510 0.030 0.000 1.145 9 N CA -0.181 52.890 53.050 0.035 0.000 0.919 9 N CB 0.779 39.280 38.487 0.023 0.000 1.509 9 N HN 0.014 nan 8.380 nan 0.000 0.537 10 K N 1.429 121.851 120.400 0.037 0.000 2.365 10 K HA -0.046 4.274 4.320 0.000 0.000 0.199 10 K C 0.612 177.229 176.600 0.029 0.000 1.045 10 K CA 0.606 56.909 56.287 0.026 0.000 0.962 10 K CB 0.343 32.862 32.500 0.031 0.000 0.759 10 K HN 0.516 nan 8.250 nan 0.000 0.469 11 E N 0.794 121.021 120.200 0.045 0.000 2.472 11 E HA -0.068 4.282 4.350 0.000 0.000 0.200 11 E C 1.388 178.021 176.600 0.055 0.000 1.046 11 E CA 0.184 56.619 56.400 0.060 0.000 0.871 11 E CB -0.060 29.696 29.700 0.094 0.000 0.806 11 E HN 0.002 nan 8.360 nan 0.000 0.533 12 L N -0.747 120.497 121.223 0.035 0.000 2.201 12 L HA 0.097 4.437 4.340 0.000 0.000 0.212 12 L C 1.337 178.218 176.870 0.018 0.000 1.105 12 L CA 1.638 56.492 54.840 0.024 0.000 0.775 12 L CB -1.598 40.465 42.059 0.007 0.000 0.913 12 L HN 0.273 nan 8.230 nan 0.000 0.440 13 G N -0.868 107.939 108.800 0.012 0.000 2.782 13 G HA2 -0.193 3.767 3.960 0.000 0.000 0.228 13 G HA3 -0.193 3.767 3.960 0.000 0.000 0.228 13 G C -2.441 172.453 174.900 -0.009 0.000 1.372 13 G CA -0.736 44.366 45.100 0.004 0.000 0.862 13 G HN 0.116 nan 8.290 nan 0.000 0.547 14 P HA 0.318 nan 4.420 nan 0.000 0.262 14 P C 0.314 177.602 177.300 -0.021 0.000 1.182 14 P CA 0.161 63.249 63.100 -0.021 0.000 0.761 14 P CB 0.260 31.951 31.700 -0.015 0.000 0.795 15 L N 5.430 126.634 121.223 -0.031 0.000 2.399 15 L HA 0.538 4.878 4.340 0.000 0.000 0.265 15 L C -1.519 175.339 176.870 -0.022 0.000 1.089 15 L CA -2.005 52.820 54.840 -0.026 0.000 0.802 15 L CB 0.360 42.396 42.059 -0.038 0.000 1.180 15 L HN 0.303 nan 8.230 nan 0.000 0.454 16 P HA 0.202 nan 4.420 nan 0.000 0.279 16 P C -0.689 176.610 177.300 -0.002 0.000 1.252 16 P CA -0.508 62.588 63.100 -0.006 0.000 0.811 16 P CB 0.754 32.452 31.700 -0.004 0.000 1.035 17 T N -0.872 113.686 114.554 0.007 0.000 2.855 17 T HA 0.142 4.492 4.350 0.000 0.000 0.322 17 T C 0.283 174.987 174.700 0.006 0.000 1.088 17 T CA -0.441 61.666 62.100 0.010 0.000 1.104 17 T CB 0.135 69.015 68.868 0.020 0.000 0.996 17 T HN 0.276 nan 8.240 nan 0.000 0.549 18 K N 1.173 121.575 120.400 0.003 0.000 2.205 18 K HA 0.564 4.884 4.320 0.000 0.000 0.279 18 K C 0.301 176.898 176.600 -0.005 0.000 1.027 18 K CA -0.631 55.653 56.287 -0.005 0.000 0.932 18 K CB 1.135 33.630 32.500 -0.007 0.000 1.032 18 K HN 0.816 nan 8.250 nan 0.000 0.466 19 A N 4.458 127.268 122.820 -0.017 0.000 2.425 19 A HA 0.263 4.583 4.320 0.000 0.000 0.249 19 A C -1.798 175.772 177.584 -0.023 0.000 1.084 19 A CA -1.065 50.958 52.037 -0.023 0.000 0.781 19 A CB -0.487 18.483 19.000 -0.049 0.000 1.019 19 A HN 0.559 nan 8.150 nan 0.000 0.490 20 P HA 0.288 nan 4.420 nan 0.000 0.274 20 P C -0.154 177.127 177.300 -0.032 0.000 1.246 20 P CA -0.092 62.992 63.100 -0.027 0.000 0.795 20 P CB 0.507 32.188 31.700 -0.031 0.000 1.006 21 T N -0.548 113.988 114.554 -0.030 0.000 2.806 21 T HA 0.647 4.997 4.350 0.000 0.000 0.290 21 T C -0.144 174.537 174.700 -0.032 0.000 0.966 21 T CA -0.682 61.401 62.100 -0.029 0.000 1.060 21 T CB 0.161 69.015 68.868 -0.023 0.000 0.927 21 T HN 0.244 nan 8.240 nan 0.000 0.485 22 L N 2.381 123.584 121.223 -0.032 0.000 2.401 22 L HA 0.529 4.869 4.340 0.000 0.000 0.266 22 L C 0.625 177.481 176.870 -0.024 0.000 0.991 22 L CA -1.291 53.528 54.840 -0.035 0.000 0.818 22 L CB 2.209 44.242 42.059 -0.044 0.000 1.321 22 L HN 0.810 nan 8.230 nan 0.000 0.413 23 S N 0.804 116.493 115.700 -0.019 0.000 2.561 23 S HA -0.041 4.429 4.470 0.000 0.000 0.294 23 S C 0.983 175.581 174.600 -0.003 0.000 1.294 23 S CA 0.149 58.345 58.200 -0.006 0.000 1.055 23 S CB 0.456 63.657 63.200 0.002 0.000 0.819 23 S HN 0.672 nan 8.310 nan 0.000 0.503 24 K N 2.610 123.011 120.400 0.002 0.000 2.486 24 K HA 0.036 4.356 4.320 0.000 0.000 0.194 24 K C 0.274 176.885 176.600 0.017 0.000 1.033 24 K CA 0.344 56.634 56.287 0.006 0.000 1.004 24 K CB -0.044 32.458 32.500 0.004 0.000 0.798 24 K HN 0.579 nan 8.250 nan 0.000 0.495 25 N N 0.079 118.793 118.700 0.024 0.000 2.437 25 N HA 0.011 4.751 4.740 0.000 0.000 0.259 25 N C 0.739 176.286 175.510 0.062 0.000 0.983 25 N CA -0.212 52.862 53.050 0.040 0.000 0.937 25 N CB 1.448 39.959 38.487 0.040 0.000 1.122 25 N HN -0.198 nan 8.380 nan 0.000 0.499 26 V N 5.226 125.190 119.914 0.083 0.000 2.282 26 V HA -0.247 3.873 4.120 0.000 0.000 0.249 26 V C 1.734 177.968 176.094 0.232 0.000 1.057 26 V CA 1.908 64.293 62.300 0.141 0.000 1.032 26 V CB -0.575 31.346 31.823 0.164 0.000 0.645 26 V HN 0.745 nan 8.190 nan 0.000 0.447 27 L N -0.246 121.090 121.223 0.188 0.000 2.191 27 L HA -0.141 4.199 4.340 0.000 0.000 0.212 27 L C 2.268 179.255 176.870 0.195 0.000 1.103 27 L CA 1.655 56.617 54.840 0.203 0.000 0.769 27 L CB -0.741 41.378 42.059 0.100 0.000 0.908 27 L HN 0.374 nan 8.230 nan 0.000 0.438 28 D N 0.012 120.488 120.400 0.126 0.000 2.224 28 D HA -0.076 4.564 4.640 0.000 0.000 0.205 28 D C 2.403 178.742 176.300 0.066 0.000 0.965 28 D CA 0.777 54.827 54.000 0.084 0.000 0.852 28 D CB 0.082 40.910 40.800 0.047 0.000 0.947 28 D HN 0.297 nan 8.370 nan 0.000 0.494 29 L N -0.409 120.844 121.223 0.051 0.000 2.079 29 L HA -0.148 4.192 4.340 0.000 0.000 0.210 29 L C 1.827 178.604 176.870 -0.156 0.000 1.081 29 L CA 0.952 55.737 54.840 -0.092 0.000 0.752 29 L CB -0.394 41.550 42.059 -0.192 0.000 0.896 29 L HN -0.011 nan 8.230 nan 0.000 0.433 30 F N -0.601 119.361 119.950 0.020 0.000 2.811 30 F HA 0.042 4.569 4.527 0.000 0.000 0.301 30 F C 1.681 177.485 175.800 0.007 0.000 1.151 30 F CA -0.046 57.968 58.000 0.024 0.000 1.412 30 F CB -0.099 38.934 39.000 0.054 0.000 1.113 30 F HN -0.100 nan 8.300 nan 0.000 0.579 31 S N 0.622 116.403 115.700 0.135 0.000 2.576 31 S HA 0.305 4.775 4.470 0.000 0.000 0.276 31 S C 0.545 175.157 174.600 0.020 0.000 1.339 31 S CA -0.387 57.859 58.200 0.076 0.000 1.039 31 S CB 0.578 63.812 63.200 0.057 0.000 0.902 31 S HN 0.298 nan 8.310 nan 0.000 0.516 32 L N 3.275 124.504 121.223 0.010 0.000 3.122 32 L HA 0.311 4.651 4.340 0.000 0.000 0.274 32 L C 0.312 177.180 176.870 -0.003 0.000 1.222 32 L CA -0.218 54.603 54.840 -0.031 0.000 1.028 32 L CB 0.079 42.090 42.059 -0.081 0.000 1.386 32 L HN 0.531 nan 8.230 nan 0.000 0.578 33 K N 0.732 121.142 120.400 0.017 0.000 2.448 33 K HA 0.263 4.583 4.320 0.000 0.000 0.278 33 K C 1.260 177.874 176.600 0.024 0.000 1.009 33 K CA 0.922 57.228 56.287 0.032 0.000 0.995 33 K CB 0.509 33.031 32.500 0.036 0.000 0.917 33 K HN 0.257 nan 8.250 nan 0.000 0.481 34 G N 2.124 110.948 108.800 0.039 0.000 2.179 34 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 34 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 34 G C -0.168 174.748 174.900 0.026 0.000 0.977 34 G CA 0.199 45.319 45.100 0.033 0.000 0.641 34 G HN 0.515 nan 8.290 nan 0.000 0.533 35 K N -0.406 120.006 120.400 0.020 0.000 2.221 35 K HA 0.712 5.032 4.320 0.000 0.000 0.243 35 K C -0.524 176.094 176.600 0.029 0.000 0.968 35 K CA -0.842 55.446 56.287 0.003 0.000 0.846 35 K CB 2.814 35.285 32.500 -0.047 0.000 1.141 35 K HN 0.036 nan 8.250 nan 0.000 0.434 36 V N 1.320 121.250 119.914 0.026 0.000 2.448 36 V HA 0.498 4.618 4.120 0.000 0.000 0.295 36 V C -0.654 175.434 176.094 -0.011 0.000 1.025 36 V CA -0.882 61.433 62.300 0.025 0.000 0.859 36 V CB 1.468 33.322 31.823 0.051 0.000 0.988 36 V HN 0.900 nan 8.190 nan 0.000 0.431 37 A N 3.187 125.989 122.820 -0.031 0.000 2.330 37 A HA 0.817 5.137 4.320 0.000 0.000 0.327 37 A C -0.190 177.400 177.584 0.009 0.000 1.155 37 A CA -0.490 51.551 52.037 0.008 0.000 0.803 37 A CB 1.631 20.661 19.000 0.050 0.000 1.208 37 A HN 0.727 nan 8.150 nan 0.000 0.477 38 S N 1.546 117.259 115.700 0.022 0.000 2.596 38 S HA 0.569 5.039 4.470 0.000 0.000 0.318 38 S C -1.135 173.254 174.600 -0.352 0.000 1.097 38 S CA -0.367 57.820 58.200 -0.022 0.000 1.080 38 S CB 0.597 63.895 63.200 0.162 0.000 0.991 38 S HN 0.723 nan 8.310 nan 0.000 0.471 39 V N 5.574 125.384 119.914 -0.174 0.000 2.376 39 V HA 0.431 4.551 4.120 0.000 0.000 0.287 39 V C 0.702 176.539 176.094 -0.428 0.000 1.015 39 V CA -0.734 61.369 62.300 -0.328 0.000 0.834 39 V CB 1.489 33.238 31.823 -0.123 0.000 1.001 39 V HN 0.991 nan 8.190 nan 0.000 0.428 40 T N 1.158 115.201 114.554 -0.853 0.000 2.828 40 T HA 0.496 4.846 4.350 0.000 0.000 0.290 40 T C 1.157 175.730 174.700 -0.211 0.000 1.019 40 T CA 0.368 61.977 62.100 -0.817 0.000 1.031 40 T CB 1.240 69.545 68.868 -0.938 0.000 1.001 40 T HN 1.903 nan 8.240 nan 0.000 0.531 41 G N 0.793 109.597 108.800 0.006 0.000 2.341 41 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 41 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 41 G C 0.529 175.504 174.900 0.126 0.000 1.021 41 G CA 0.480 45.634 45.100 0.090 0.000 0.905 41 G HN 1.581 nan 8.290 nan 0.000 0.508 42 S N -1.106 114.718 115.700 0.208 0.000 2.554 42 S HA 0.313 4.783 4.470 0.000 0.000 0.226 42 S C 1.960 176.761 174.600 0.336 0.000 0.980 42 S CA 0.860 59.215 58.200 0.259 0.000 0.939 42 S CB 0.542 63.900 63.200 0.263 0.000 0.832 42 S HN 1.308 nan 8.310 nan 0.000 0.486 43 S N 0.700 116.559 115.700 0.265 0.000 2.562 43 S HA 0.324 4.794 4.470 0.000 0.000 0.221 43 S C 1.153 175.790 174.600 0.061 0.000 0.975 43 S CA 0.151 58.434 58.200 0.139 0.000 0.918 43 S CB -0.326 62.993 63.200 0.198 0.000 0.772 43 S HN 0.582 nan 8.310 nan 0.000 0.531 44 G N 0.771 109.653 108.800 0.136 0.000 2.882 44 G HA2 0.565 4.525 3.960 0.000 0.000 0.164 44 G HA3 0.565 4.525 3.960 0.000 0.000 0.164 44 G C 0.770 175.747 174.900 0.128 0.000 1.429 44 G CA -0.204 44.956 45.100 0.099 0.000 1.059 44 G HN 0.387 nan 8.290 nan 0.000 0.581 45 G N -0.614 108.253 108.800 0.112 0.000 2.682 45 G HA2 0.085 4.045 3.960 0.000 0.000 0.221 45 G HA3 0.085 4.045 3.960 0.000 0.000 0.221 45 G C 1.679 176.634 174.900 0.091 0.000 1.386 45 G CA 0.432 45.600 45.100 0.114 0.000 0.909 45 G HN 0.420 nan 8.290 nan 0.000 0.558 46 I N 1.686 122.270 120.570 0.024 0.000 2.163 46 I HA -0.130 4.040 4.170 0.000 0.000 0.243 46 I C 3.088 179.106 176.117 -0.164 0.000 1.085 46 I CA 1.160 62.412 61.300 -0.081 0.000 1.347 46 I CB -0.617 37.335 38.000 -0.080 0.000 1.044 46 I HN 0.305 nan 8.210 nan 0.000 0.408 47 G N 0.729 109.480 108.800 -0.081 0.000 2.529 47 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 47 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 47 G C 1.534 176.422 174.900 -0.019 0.000 1.177 47 G CA 0.797 45.850 45.100 -0.078 0.000 0.773 47 G HN 0.617 nan 8.290 nan 0.000 0.573 48 W N 1.692 122.940 121.300 -0.088 0.000 2.355 48 W HA -0.063 4.597 4.660 0.000 0.000 0.309 48 W C 2.623 179.084 176.519 -0.097 0.000 1.206 48 W CA 1.783 59.093 57.345 -0.058 0.000 1.284 48 W CB -0.258 29.186 29.460 -0.026 0.000 1.145 48 W HN 0.335 nan 8.180 nan 0.000 0.502 49 A N 0.593 123.257 122.820 -0.260 0.000 1.908 49 A HA -0.189 4.131 4.320 0.000 0.000 0.218 49 A C 2.069 179.360 177.584 -0.488 0.000 1.181 49 A CA 2.370 54.174 52.037 -0.388 0.000 0.627 49 A CB -1.172 17.718 19.000 -0.183 0.000 0.818 49 A HN 0.180 nan 8.150 nan 0.000 0.445 50 V N -0.105 119.491 119.914 -0.531 0.000 2.295 50 V HA -0.257 3.863 4.120 0.000 0.000 0.246 50 V C 3.072 178.691 176.094 -0.793 0.000 1.049 50 V CA 1.934 63.781 62.300 -0.755 0.000 1.024 50 V CB -1.411 29.839 31.823 -0.954 0.000 0.648 50 V HN 0.629 nan 8.190 nan 0.000 0.447 51 A N -0.214 122.281 122.820 -0.541 0.000 1.892 51 A HA -0.347 3.973 4.320 0.000 0.000 0.218 51 A C 2.284 179.605 177.584 -0.440 0.000 1.188 51 A CA 2.461 54.279 52.037 -0.366 0.000 0.631 51 A CB -0.615 18.291 19.000 -0.158 0.000 0.822 51 A HN 0.653 nan 8.150 nan 0.000 0.447 52 E N -0.466 119.302 120.200 -0.720 0.000 2.072 52 E HA -0.064 4.286 4.350 0.000 0.000 0.191 52 E C 2.176 178.493 176.600 -0.470 0.000 0.985 52 E CA 1.041 57.050 56.400 -0.652 0.000 0.801 52 E CB -0.310 28.909 29.700 -0.802 0.000 0.750 52 E HN 0.534 nan 8.360 nan 0.000 0.452 53 A N 0.538 123.114 122.820 -0.406 0.000 1.892 53 A HA -0.232 4.088 4.320 0.000 0.000 0.218 53 A C 2.062 179.590 177.584 -0.093 0.000 1.188 53 A CA 1.706 53.592 52.037 -0.251 0.000 0.631 53 A CB -1.258 17.603 19.000 -0.232 0.000 0.822 53 A HN 0.557 nan 8.150 nan 0.000 0.447 54 Y N -0.666 119.527 120.300 -0.180 0.000 2.274 54 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 54 Y C 2.970 178.786 175.900 -0.141 0.000 1.145 54 Y CA 0.232 58.264 58.100 -0.113 0.000 1.203 54 Y CB -0.204 38.213 38.460 -0.073 0.000 0.984 54 Y HN 0.431 nan 8.280 nan 0.000 0.533 55 A N 0.440 123.215 122.820 -0.075 0.000 1.873 55 A HA -0.254 4.066 4.320 0.000 0.000 0.215 55 A C 1.996 179.355 177.584 -0.374 0.000 1.186 55 A CA 1.647 53.574 52.037 -0.183 0.000 0.616 55 A CB -0.790 18.075 19.000 -0.225 0.000 0.823 55 A HN 0.468 nan 8.150 nan 0.000 0.442 56 Q N -0.710 118.705 119.800 -0.642 0.000 2.197 56 Q HA -0.138 4.202 4.340 0.000 0.000 0.207 56 Q C 2.062 177.972 176.000 -0.151 0.000 0.984 56 Q CA 1.471 56.976 55.803 -0.498 0.000 0.869 56 Q CB -0.365 28.140 28.738 -0.388 0.000 0.906 56 Q HN 0.684 nan 8.270 nan 0.000 0.426 57 A N -0.689 122.089 122.820 -0.070 0.000 2.238 57 A HA 0.318 4.638 4.320 0.000 0.000 0.208 57 A C 1.447 179.045 177.584 0.023 0.000 1.177 57 A CA 0.850 52.898 52.037 0.018 0.000 0.804 57 A CB 0.014 19.063 19.000 0.082 0.000 0.823 57 A HN 0.471 nan 8.150 nan 0.000 0.482 58 G N -2.325 106.482 108.800 0.011 0.000 2.211 58 G HA2 0.161 4.121 3.960 0.000 0.000 0.201 58 G HA3 0.161 4.121 3.960 0.000 0.000 0.201 58 G C 0.395 175.329 174.900 0.055 0.000 0.997 58 G CA 0.017 45.141 45.100 0.040 0.000 0.652 58 G HN 1.466 nan 8.290 nan 0.000 0.500 59 A N 0.699 123.546 122.820 0.045 0.000 2.354 59 A HA 0.565 4.885 4.320 0.000 0.000 0.269 59 A C 0.188 177.845 177.584 0.123 0.000 1.109 59 A CA -0.059 52.014 52.037 0.059 0.000 0.800 59 A CB 0.352 19.354 19.000 0.004 0.000 1.045 59 A HN 0.235 nan 8.150 nan 0.000 0.489 60 D N 0.722 121.227 120.400 0.174 0.000 2.414 60 D HA 0.345 4.985 4.640 0.000 0.000 0.242 60 D C -0.416 175.994 176.300 0.183 0.000 1.129 60 D CA 0.554 54.728 54.000 0.290 0.000 0.885 60 D CB 1.171 42.248 40.800 0.463 0.000 1.198 60 D HN 0.136 nan 8.370 nan 0.000 0.437 61 V N 1.163 121.215 119.914 0.230 0.000 2.531 61 V HA 0.506 4.626 4.120 0.000 0.000 0.301 61 V C -0.045 176.118 176.094 0.115 0.000 1.034 61 V CA -1.009 61.368 62.300 0.128 0.000 0.865 61 V CB 1.756 33.685 31.823 0.176 0.000 0.995 61 V HN 0.657 nan 8.190 nan 0.000 0.424 62 A N 6.697 129.485 122.820 -0.054 0.000 2.260 62 A HA 0.800 5.120 4.320 0.000 0.000 0.312 62 A C -0.190 177.613 177.584 0.366 0.000 1.321 62 A CA -0.396 51.725 52.037 0.140 0.000 0.928 62 A CB 0.073 19.018 19.000 -0.091 0.000 1.158 62 A HN 0.979 nan 8.150 nan 0.000 0.542 63 I N -1.612 119.223 120.570 0.443 0.000 2.566 63 I HA 0.819 4.990 4.170 0.000 0.000 0.303 63 I C -1.091 175.368 176.117 0.569 0.000 0.983 63 I CA -0.972 60.629 61.300 0.502 0.000 1.235 63 I CB 1.208 39.474 38.000 0.445 0.000 1.386 63 I HN 0.556 nan 8.210 nan 0.000 0.494 64 W N 5.271 126.724 121.300 0.256 0.000 2.632 64 W HA 0.639 5.299 4.660 0.000 0.000 0.328 64 W C -0.788 175.893 176.519 0.269 0.000 1.044 64 W CA -0.514 56.962 57.345 0.218 0.000 1.225 64 W CB 1.228 30.758 29.460 0.117 0.000 1.396 64 W HN 0.569 nan 8.180 nan 0.000 0.499 65 Y N 0.442 120.934 120.300 0.319 0.000 2.655 65 Y HA 0.638 5.188 4.550 0.000 0.000 0.336 65 Y C -0.171 175.834 175.900 0.174 0.000 1.154 65 Y CA -1.175 57.058 58.100 0.222 0.000 1.055 65 Y CB 1.376 39.930 38.460 0.157 0.000 1.295 65 Y HN 0.359 nan 8.280 nan 0.000 0.465 66 N N -0.674 118.179 118.700 0.254 0.000 2.919 66 N HA 0.039 4.779 4.740 0.000 0.000 0.263 66 N C 0.967 176.565 175.510 0.147 0.000 0.913 66 N CA 1.367 54.479 53.050 0.103 0.000 1.085 66 N CB 0.143 38.668 38.487 0.064 0.000 1.553 66 N HN 0.626 nan 8.380 nan 0.000 0.932 67 S N -0.154 115.558 115.700 0.019 0.000 2.395 67 S HA 0.090 4.560 4.470 0.000 0.000 0.225 67 S C -0.116 174.310 174.600 -0.291 0.000 1.027 67 S CA 0.560 58.623 58.200 -0.229 0.000 0.965 67 S CB -0.272 62.625 63.200 -0.505 0.000 0.812 67 S HN 0.420 nan 8.310 nan 0.000 0.482 68 H N 1.581 120.729 119.070 0.130 0.000 2.673 68 H HA 0.376 4.932 4.556 0.000 0.000 0.293 68 H C -2.951 172.319 175.328 -0.098 0.000 1.065 68 H CA -2.596 53.466 56.048 0.024 0.000 1.236 68 H CB 0.113 29.874 29.762 -0.002 0.000 1.389 68 H HN 0.101 nan 8.280 nan 0.000 0.481 69 P HA -0.034 nan 4.420 nan 0.000 0.261 69 P C 0.201 177.099 177.300 -0.670 0.000 1.173 69 P CA 0.279 62.992 63.100 -0.645 0.000 0.760 69 P CB 0.729 32.256 31.700 -0.287 0.000 0.783 70 A N 2.754 124.930 122.820 -1.073 0.000 2.609 70 A HA 0.101 4.421 4.320 0.000 0.000 0.286 70 A C 1.352 178.788 177.584 -0.247 0.000 1.138 70 A CA -0.169 51.585 52.037 -0.472 0.000 0.960 70 A CB -0.204 18.670 19.000 -0.210 0.000 1.208 70 A HN 0.343 nan 8.150 nan 0.000 0.541 71 D N 1.147 121.395 120.400 -0.255 0.000 2.158 71 D HA -0.186 4.454 4.640 0.000 0.000 0.197 71 D C 1.486 177.758 176.300 -0.047 0.000 0.995 71 D CA 1.407 55.351 54.000 -0.094 0.000 0.846 71 D CB 0.077 40.827 40.800 -0.083 0.000 0.941 71 D HN 0.557 nan 8.370 nan 0.000 0.456 72 E N 0.890 121.040 120.200 -0.083 0.000 2.110 72 E HA -0.160 4.190 4.350 0.000 0.000 0.193 72 E C 1.996 178.590 176.600 -0.009 0.000 0.988 72 E CA 0.731 57.100 56.400 -0.052 0.000 0.804 72 E CB -0.152 29.491 29.700 -0.096 0.000 0.745 72 E HN 0.372 nan 8.360 nan 0.000 0.458 73 K N 0.593 120.954 120.400 -0.065 0.000 2.103 73 K HA -0.011 4.309 4.320 0.000 0.000 0.204 73 K C 2.204 178.985 176.600 0.302 0.000 1.052 73 K CA 0.918 57.195 56.287 -0.017 0.000 0.945 73 K CB -0.076 32.229 32.500 -0.326 0.000 0.722 73 K HN 0.041 nan 8.250 nan 0.000 0.443 74 A N 1.248 124.200 122.820 0.221 0.000 1.902 74 A HA -0.212 4.108 4.320 0.000 0.000 0.217 74 A C 1.977 179.686 177.584 0.208 0.000 1.181 74 A CA 1.642 53.828 52.037 0.248 0.000 0.623 74 A CB -0.367 18.740 19.000 0.178 0.000 0.818 74 A HN 0.230 nan 8.150 nan 0.000 0.443 75 E N -1.097 119.190 120.200 0.146 0.000 2.077 75 E HA -0.215 4.135 4.350 0.000 0.000 0.193 75 E C 1.818 178.498 176.600 0.133 0.000 0.989 75 E CA 1.463 57.925 56.400 0.104 0.000 0.800 75 E CB -0.312 29.426 29.700 0.062 0.000 0.746 75 E HN 0.840 nan 8.360 nan 0.000 0.452 76 H N -0.195 118.942 119.070 0.113 0.000 2.387 76 H HA -0.095 4.461 4.556 0.000 0.000 0.299 76 H C 1.729 177.160 175.328 0.172 0.000 1.099 76 H CA 1.773 57.902 56.048 0.134 0.000 1.315 76 H CB -0.070 29.804 29.762 0.187 0.000 1.380 76 H HN 0.147 nan 8.280 nan 0.000 0.513 77 L N -0.120 121.257 121.223 0.256 0.000 2.044 77 L HA -0.158 4.183 4.340 0.000 0.000 0.205 77 L C 2.690 179.651 176.870 0.152 0.000 1.075 77 L CA 1.365 56.372 54.840 0.278 0.000 0.747 77 L CB -0.549 41.727 42.059 0.361 0.000 0.903 77 L HN 0.421 nan 8.230 nan 0.000 0.435 78 Q N 0.290 120.153 119.800 0.104 0.000 2.030 78 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 78 Q C 2.264 178.244 176.000 -0.034 0.000 0.986 78 Q CA 1.513 57.336 55.803 0.033 0.000 0.843 78 Q CB -0.137 28.602 28.738 0.003 0.000 0.904 78 Q HN 0.456 nan 8.270 nan 0.000 0.420 79 K N -0.120 120.238 120.400 -0.071 0.000 2.057 79 K HA -0.086 4.234 4.320 0.000 0.000 0.207 79 K C 2.174 178.647 176.600 -0.211 0.000 1.049 79 K CA 1.631 57.849 56.287 -0.115 0.000 0.931 79 K CB -0.140 32.305 32.500 -0.091 0.000 0.714 79 K HN 0.207 nan 8.250 nan 0.000 0.440 80 T N -0.101 114.213 114.554 -0.399 0.000 2.851 80 T HA -0.066 4.284 4.350 0.000 0.000 0.262 80 T C 1.397 175.732 174.700 -0.608 0.000 1.043 80 T CA 1.136 62.839 62.100 -0.662 0.000 1.140 80 T CB -0.136 68.006 68.868 -1.209 0.000 0.872 80 T HN 0.260 nan 8.240 nan 0.000 0.446 81 Y N 0.322 120.579 120.300 -0.073 0.000 2.445 81 Y HA 0.448 4.998 4.550 0.000 0.000 0.247 81 Y C 1.480 177.378 175.900 -0.003 0.000 1.129 81 Y CA -0.503 57.582 58.100 -0.025 0.000 1.251 81 Y CB 0.466 38.920 38.460 -0.009 0.000 1.176 81 Y HN 0.252 nan 8.280 nan 0.000 0.522 82 G N 1.873 110.724 108.800 0.085 0.000 2.381 82 G HA2 -0.106 3.854 3.960 0.000 0.000 0.281 82 G HA3 -0.106 3.854 3.960 0.000 0.000 0.281 82 G C -0.889 174.063 174.900 0.088 0.000 0.984 82 G CA 0.383 45.516 45.100 0.054 0.000 1.339 82 G HN 0.245 nan 8.290 nan 0.000 0.485 83 V N 2.338 122.303 119.914 0.084 0.000 3.023 83 V HA 0.429 4.549 4.120 0.000 0.000 0.294 83 V C -0.189 175.986 176.094 0.135 0.000 1.324 83 V CA -1.234 61.154 62.300 0.146 0.000 0.979 83 V CB 1.904 33.837 31.823 0.184 0.000 1.093 83 V HN 0.697 nan 8.190 nan 0.000 0.434 84 H N 2.422 121.598 119.070 0.176 0.000 2.899 84 H HA 0.584 5.140 4.556 0.000 0.000 0.303 84 H C 0.085 175.624 175.328 0.352 0.000 1.042 84 H CA 1.208 57.366 56.048 0.183 0.000 1.479 84 H CB 1.003 30.826 29.762 0.100 0.000 1.493 84 H HN 0.549 nan 8.280 nan 0.000 0.534 85 S N 3.425 119.336 115.700 0.352 0.000 2.547 85 S HA 0.493 4.963 4.470 0.000 0.000 0.281 85 S C -1.274 173.543 174.600 0.361 0.000 1.118 85 S CA -0.883 57.578 58.200 0.435 0.000 0.947 85 S CB 0.802 64.196 63.200 0.323 0.000 1.053 85 S HN 0.524 nan 8.310 nan 0.000 0.482 86 K N 1.800 122.485 120.400 0.475 0.000 2.502 86 K HA 0.731 5.051 4.320 0.000 0.000 0.257 86 K C -1.476 175.195 176.600 0.117 0.000 0.938 86 K CA -0.622 55.798 56.287 0.222 0.000 0.819 86 K CB 1.984 34.598 32.500 0.190 0.000 1.333 86 K HN 0.709 nan 8.250 nan 0.000 0.434 87 A N 2.821 125.586 122.820 -0.092 0.000 2.337 87 A HA 0.735 5.055 4.320 0.000 0.000 0.329 87 A C -1.667 175.783 177.584 -0.223 0.000 1.146 87 A CA -0.483 51.589 52.037 0.059 0.000 0.800 87 A CB 0.499 19.636 19.000 0.227 0.000 1.220 87 A HN 0.564 nan 8.150 nan 0.000 0.472 88 Y N 1.004 121.337 120.300 0.054 0.000 2.361 88 Y HA 0.395 4.945 4.550 0.000 0.000 0.337 88 Y C 0.340 175.821 175.900 -0.699 0.000 0.965 88 Y CA -0.612 57.327 58.100 -0.269 0.000 1.091 88 Y CB 1.979 40.163 38.460 -0.460 0.000 1.182 88 Y HN 0.674 nan 8.280 nan 0.000 0.450 89 K N 3.321 123.295 120.400 -0.709 0.000 2.349 89 K HA 0.517 4.837 4.320 0.000 0.000 0.288 89 K C -1.260 175.120 176.600 -0.366 0.000 1.058 89 K CA 0.013 55.767 56.287 -0.888 0.000 0.953 89 K CB 0.328 32.527 32.500 -0.502 0.000 0.997 89 K HN 0.814 nan 8.250 nan 0.000 0.477 90 C N 4.795 123.943 119.300 -0.252 0.000 2.931 90 C HA 0.302 4.762 4.460 0.000 0.000 0.370 90 C C -1.238 173.785 174.990 0.054 0.000 1.071 90 C CA -1.047 57.932 59.018 -0.066 0.000 1.266 90 C CB 0.971 28.673 27.740 -0.062 0.000 1.691 90 C HN 0.988 nan 8.230 nan 0.000 0.511 91 N N 4.506 123.243 118.700 0.062 0.000 2.406 91 N HA 0.196 4.936 4.740 0.000 0.000 0.251 91 N C 0.802 176.409 175.510 0.162 0.000 1.069 91 N CA -0.227 52.880 53.050 0.096 0.000 0.947 91 N CB 0.554 39.077 38.487 0.060 0.000 1.111 91 N HN 0.821 nan 8.380 nan 0.000 0.497 92 I N 2.251 122.947 120.570 0.209 0.000 2.700 92 I HA -0.198 3.972 4.170 0.000 0.000 0.261 92 I C 0.936 177.214 176.117 0.268 0.000 1.219 92 I CA 0.827 62.285 61.300 0.264 0.000 1.463 92 I CB 0.156 38.280 38.000 0.206 0.000 1.092 92 I HN 0.470 nan 8.210 nan 0.000 0.452 93 S N -0.238 115.589 115.700 0.211 0.000 2.496 93 S HA -0.063 4.407 4.470 0.000 0.000 0.224 93 S C 0.498 175.260 174.600 0.270 0.000 0.996 93 S CA 0.143 58.490 58.200 0.245 0.000 0.927 93 S CB -0.255 63.031 63.200 0.143 0.000 0.774 93 S HN 0.438 nan 8.310 nan 0.000 0.524 94 D N 1.907 122.408 120.400 0.168 0.000 2.347 94 D HA 0.197 4.837 4.640 0.000 0.000 0.235 94 D C -1.514 174.776 176.300 -0.017 0.000 1.149 94 D CA -2.415 51.620 54.000 0.059 0.000 0.850 94 D CB 1.350 42.172 40.800 0.037 0.000 1.061 94 D HN 0.012 nan 8.370 nan 0.000 0.487 95 P HA -0.178 nan 4.420 nan 0.000 0.218 95 P C 1.180 178.360 177.300 -0.199 0.000 1.148 95 P CA 0.963 63.733 63.100 -0.550 0.000 0.822 95 P CB 0.472 31.627 31.700 -0.908 0.000 0.784 96 K N -0.114 120.211 120.400 -0.125 0.000 2.076 96 K HA -0.054 4.266 4.320 0.000 0.000 0.204 96 K C 2.423 179.007 176.600 -0.027 0.000 1.051 96 K CA 1.169 57.417 56.287 -0.064 0.000 0.949 96 K CB -0.320 32.149 32.500 -0.053 0.000 0.726 96 K HN -0.050 nan 8.250 nan 0.000 0.443 97 S N 0.240 115.934 115.700 -0.009 0.000 2.399 97 S HA -0.095 4.375 4.470 0.000 0.000 0.231 97 S C 1.876 176.497 174.600 0.034 0.000 1.022 97 S CA 1.196 59.401 58.200 0.008 0.000 0.983 97 S CB -0.107 63.107 63.200 0.024 0.000 0.803 97 S HN 0.169 nan 8.310 nan 0.000 0.480 98 V N 1.566 121.537 119.914 0.095 0.000 2.307 98 V HA -0.117 4.003 4.120 0.000 0.000 0.245 98 V C 2.455 178.615 176.094 0.110 0.000 1.045 98 V CA 2.065 64.483 62.300 0.197 0.000 1.024 98 V CB -0.768 31.229 31.823 0.290 0.000 0.651 98 V HN 0.528 nan 8.190 nan 0.000 0.449 99 E N 0.001 120.227 120.200 0.044 0.000 2.058 99 E HA -0.257 4.093 4.350 0.000 0.000 0.194 99 E C 2.246 178.834 176.600 -0.019 0.000 0.997 99 E CA 1.657 58.061 56.400 0.007 0.000 0.801 99 E CB -0.150 29.544 29.700 -0.009 0.000 0.746 99 E HN 0.677 nan 8.360 nan 0.000 0.450 100 E N -0.041 120.142 120.200 -0.028 0.000 2.107 100 E HA -0.111 4.239 4.350 0.000 0.000 0.191 100 E C 2.121 178.672 176.600 -0.083 0.000 0.982 100 E CA 1.201 57.575 56.400 -0.043 0.000 0.809 100 E CB 0.012 29.693 29.700 -0.033 0.000 0.756 100 E HN 0.159 nan 8.360 nan 0.000 0.459 101 T N 1.331 115.810 114.554 -0.125 0.000 2.708 101 T HA -0.135 4.215 4.350 0.000 0.000 0.266 101 T C 1.959 176.459 174.700 -0.332 0.000 1.037 101 T CA 0.941 62.862 62.100 -0.299 0.000 1.146 101 T CB -0.157 68.414 68.868 -0.494 0.000 0.865 101 T HN 0.082 nan 8.240 nan 0.000 0.435 102 I N 0.868 121.356 120.570 -0.136 0.000 2.315 102 I HA -0.140 4.030 4.170 0.000 0.000 0.248 102 I C 2.648 178.717 176.117 -0.079 0.000 1.117 102 I CA 0.792 62.058 61.300 -0.058 0.000 1.404 102 I CB -0.186 37.837 38.000 0.039 0.000 1.071 102 I HN 0.156 nan 8.210 nan 0.000 0.419 103 S N 0.041 115.698 115.700 -0.071 0.000 2.356 103 S HA -0.283 4.187 4.470 0.000 0.000 0.223 103 S C 1.923 176.501 174.600 -0.036 0.000 1.032 103 S CA 1.471 59.642 58.200 -0.049 0.000 1.005 103 S CB -0.316 62.860 63.200 -0.041 0.000 0.867 103 S HN 0.389 nan 8.310 nan 0.000 0.449 104 Q N 1.453 121.219 119.800 -0.056 0.000 2.135 104 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 104 Q C 2.030 178.036 176.000 0.010 0.000 0.981 104 Q CA 1.680 57.478 55.803 -0.008 0.000 0.856 104 Q CB -0.405 28.340 28.738 0.013 0.000 0.902 104 Q HN 0.583 nan 8.270 nan 0.000 0.425 105 Q N -0.406 119.298 119.800 -0.161 0.000 2.119 105 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 105 Q C 1.948 178.039 176.000 0.152 0.000 0.972 105 Q CA 1.384 57.144 55.803 -0.072 0.000 0.847 105 Q CB -0.074 28.474 28.738 -0.316 0.000 0.903 105 Q HN 0.528 nan 8.270 nan 0.000 0.433 106 E N 0.754 120.991 120.200 0.062 0.000 2.106 106 E HA -0.184 4.166 4.350 0.000 0.000 0.192 106 E C 1.687 178.346 176.600 0.098 0.000 0.984 106 E CA 0.840 57.288 56.400 0.081 0.000 0.806 106 E CB 0.248 29.961 29.700 0.022 0.000 0.750 106 E HN 0.191 nan 8.360 nan 0.000 0.458 107 K N 0.488 120.934 120.400 0.076 0.000 1.985 107 K HA -0.145 4.175 4.320 0.000 0.000 0.210 107 K C 1.883 178.522 176.600 0.064 0.000 1.047 107 K CA 1.542 57.863 56.287 0.057 0.000 0.932 107 K CB -0.175 32.349 32.500 0.040 0.000 0.716 107 K HN 0.141 nan 8.250 nan 0.000 0.439 108 D N 0.127 120.589 120.400 0.104 0.000 2.133 108 D HA -0.168 4.472 4.640 0.000 0.000 0.195 108 D C 1.722 177.932 176.300 -0.150 0.000 0.997 108 D CA 1.476 55.477 54.000 0.001 0.000 0.840 108 D CB -0.171 40.685 40.800 0.093 0.000 0.947 108 D HN 0.168 nan 8.370 nan 0.000 0.452 109 F N -1.016 118.962 119.950 0.046 0.000 2.717 109 F HA 0.277 4.804 4.527 0.000 0.000 0.295 109 F C 2.144 177.940 175.800 -0.005 0.000 1.117 109 F CA 0.541 58.553 58.000 0.021 0.000 1.361 109 F CB 0.720 39.764 39.000 0.073 0.000 1.112 109 F HN 0.097 nan 8.300 nan 0.000 0.594 110 G N -0.359 108.532 108.800 0.152 0.000 2.420 110 G HA2 -0.239 3.721 3.960 0.000 0.000 0.221 110 G HA3 -0.239 3.721 3.960 0.000 0.000 0.221 110 G C 0.541 175.492 174.900 0.085 0.000 1.117 110 G CA 0.350 45.498 45.100 0.080 0.000 0.657 110 G HN 0.476 nan 8.290 nan 0.000 0.512 111 T N -0.446 114.183 114.554 0.124 0.000 2.718 111 T HA 0.617 4.967 4.350 0.000 0.000 0.306 111 T C -1.823 172.951 174.700 0.122 0.000 1.485 111 T CA -0.150 62.010 62.100 0.099 0.000 0.997 111 T CB 1.362 70.270 68.868 0.067 0.000 1.504 111 T HN 0.746 nan 8.240 nan 0.000 0.497 112 I N 2.273 122.925 120.570 0.137 0.000 2.466 112 I HA 0.416 4.586 4.170 0.000 0.000 0.289 112 I C 0.174 176.451 176.117 0.266 0.000 1.026 112 I CA -0.622 60.790 61.300 0.186 0.000 1.078 112 I CB 2.060 40.191 38.000 0.218 0.000 1.249 112 I HN 0.677 nan 8.210 nan 0.000 0.429 113 D N 3.986 124.488 120.400 0.169 0.000 2.422 113 D HA 0.168 4.808 4.640 0.000 0.000 0.218 113 D C 0.039 176.348 176.300 0.015 0.000 1.047 113 D CA 0.997 55.016 54.000 0.032 0.000 0.885 113 D CB 1.588 42.367 40.800 -0.034 0.000 1.035 113 D HN 0.136 nan 8.370 nan 0.000 0.502 114 V N 1.256 121.267 119.914 0.161 0.000 2.760 114 V HA 0.399 4.519 4.120 0.000 0.000 0.309 114 V C -1.352 174.968 176.094 0.376 0.000 1.077 114 V CA -0.876 61.533 62.300 0.182 0.000 0.910 114 V CB 2.777 34.545 31.823 -0.091 0.000 1.008 114 V HN -0.069 nan 8.190 nan 0.000 0.424 115 F N 4.188 124.330 119.950 0.321 0.000 2.556 115 F HA 0.792 5.319 4.527 0.000 0.000 0.314 115 F C -0.787 175.126 175.800 0.189 0.000 1.106 115 F CA -0.586 57.542 58.000 0.213 0.000 0.911 115 F CB 2.063 41.139 39.000 0.125 0.000 1.190 115 F HN 0.242 nan 8.300 nan 0.000 0.448 116 V N 5.239 125.002 119.914 -0.253 0.000 2.407 116 V HA 0.665 4.785 4.120 0.000 0.000 0.291 116 V C -0.283 175.677 176.094 -0.224 0.000 1.018 116 V CA -0.803 61.468 62.300 -0.047 0.000 0.842 116 V CB 1.227 33.068 31.823 0.029 0.000 0.996 116 V HN 0.935 nan 8.190 nan 0.000 0.426 117 A N 4.916 127.791 122.820 0.092 0.000 2.279 117 A HA 0.603 4.923 4.320 0.000 0.000 0.306 117 A C 0.030 177.620 177.584 0.009 0.000 1.300 117 A CA -0.448 51.635 52.037 0.077 0.000 0.925 117 A CB -0.032 19.081 19.000 0.188 0.000 1.152 117 A HN 0.751 nan 8.150 nan 0.000 0.544 118 N N 2.101 120.759 118.700 -0.069 0.000 2.511 118 N HA 0.419 5.159 4.740 0.000 0.000 0.249 118 N C -0.226 175.270 175.510 -0.023 0.000 0.971 118 N CA -0.056 52.975 53.050 -0.032 0.000 0.938 118 N CB 1.955 40.411 38.487 -0.051 0.000 1.131 118 N HN 0.733 nan 8.380 nan 0.000 0.505 119 A N 1.417 124.237 122.820 0.000 0.000 2.477 119 A HA 0.468 4.788 4.320 0.000 0.000 0.246 119 A C 1.075 178.670 177.584 0.020 0.000 1.078 119 A CA -0.255 51.785 52.037 0.004 0.000 0.770 119 A CB 0.027 19.029 19.000 0.002 0.000 1.011 119 A HN 0.587 nan 8.150 nan 0.000 0.494 120 G N 0.601 109.416 108.800 0.025 0.000 2.391 120 G HA2 0.419 4.379 3.960 0.000 0.000 0.234 120 G HA3 0.419 4.379 3.960 0.000 0.000 0.234 120 G C -0.237 174.679 174.900 0.028 0.000 1.284 120 G CA -0.072 45.048 45.100 0.033 0.000 0.873 120 G HN 0.886 nan 8.290 nan 0.000 0.549 121 V N 2.129 122.068 119.914 0.041 0.000 2.495 121 V HA 0.724 4.844 4.120 0.000 0.000 0.298 121 V C 0.528 176.619 176.094 -0.004 0.000 1.031 121 V CA -0.292 62.044 62.300 0.061 0.000 0.871 121 V CB 1.562 33.469 31.823 0.140 0.000 0.988 121 V HN 1.175 nan 8.190 nan 0.000 0.432 122 T N 0.761 115.299 114.554 -0.026 0.000 2.901 122 T HA 0.848 5.198 4.350 0.000 0.000 0.293 122 T C -1.015 173.670 174.700 -0.025 0.000 1.084 122 T CA -0.716 61.264 62.100 -0.199 0.000 1.008 122 T CB 2.297 71.042 68.868 -0.206 0.000 1.170 122 T HN 0.846 nan 8.240 nan 0.000 0.509 123 W N -0.219 120.984 121.300 -0.162 0.000 3.060 123 W HA 0.726 5.386 4.660 0.000 0.000 0.346 123 W C -0.872 175.571 176.519 -0.126 0.000 1.194 123 W CA -1.027 56.208 57.345 -0.183 0.000 1.105 123 W CB 0.207 29.442 29.460 -0.375 0.000 1.487 123 W HN 0.849 nan 8.180 nan 0.000 0.592 124 T N 0.194 114.857 114.554 0.182 0.000 2.875 124 T HA 0.500 4.850 4.350 0.000 0.000 0.284 124 T C -0.414 174.387 174.700 0.168 0.000 0.995 124 T CA -0.635 61.518 62.100 0.089 0.000 1.060 124 T CB 2.054 70.962 68.868 0.067 0.000 0.967 124 T HN 0.584 nan 8.240 nan 0.000 0.476 125 Q N 0.326 120.173 119.800 0.079 0.000 2.962 125 Q HA 0.789 5.129 4.340 0.000 0.000 0.282 125 Q C -0.027 176.008 176.000 0.060 0.000 1.058 125 Q CA -0.290 55.574 55.803 0.102 0.000 0.854 125 Q CB 1.854 30.638 28.738 0.076 0.000 1.441 125 Q HN 1.306 nan 8.270 nan 0.000 0.497 126 G N 0.120 108.954 108.800 0.056 0.000 2.334 126 G HA2 -0.018 3.942 3.960 0.000 0.000 0.566 126 G HA3 -0.018 3.942 3.960 0.000 0.000 0.566 126 G C -2.560 172.365 174.900 0.041 0.000 1.413 126 G CA -0.535 44.589 45.100 0.039 0.000 0.993 126 G HN 0.382 nan 8.290 nan 0.000 0.642 127 P HA -0.030 nan 4.420 nan 0.000 0.216 127 P C 1.121 178.438 177.300 0.029 0.000 1.150 127 P CA 1.231 64.347 63.100 0.028 0.000 0.843 127 P CB 0.296 32.008 31.700 0.020 0.000 0.787 128 E N -0.363 119.854 120.200 0.029 0.000 2.403 128 E HA 0.109 4.459 4.350 0.000 0.000 0.188 128 E C 0.431 177.052 176.600 0.035 0.000 1.056 128 E CA 0.098 56.514 56.400 0.027 0.000 0.892 128 E CB -0.026 29.688 29.700 0.022 0.000 1.049 128 E HN 0.348 nan 8.360 nan 0.000 0.465 129 I N -2.411 118.186 120.570 0.046 0.000 2.686 129 I HA 0.545 4.715 4.170 0.000 0.000 0.295 129 I C -0.511 175.645 176.117 0.065 0.000 1.114 129 I CA -0.865 60.469 61.300 0.057 0.000 1.038 129 I CB 2.282 40.328 38.000 0.077 0.000 1.238 129 I HN -0.329 nan 8.210 nan 0.000 0.420 140 I N 4.352 125.016 120.570 0.157 0.000 2.339 140 I HA 0.378 4.548 4.170 0.000 0.000 0.290 140 I C 0.130 176.326 176.117 0.132 0.000 0.994 140 I CA -1.053 60.318 61.300 0.118 0.000 1.191 140 I CB 1.228 39.270 38.000 0.070 0.000 1.343 140 I HN 0.077 nan 8.210 nan 0.000 0.458 141 I N 3.035 123.679 120.570 0.122 0.000 2.648 141 I HA 0.754 4.924 4.170 0.000 0.000 0.304 141 I C -0.096 176.067 176.117 0.076 0.000 1.009 141 I CA -0.413 60.967 61.300 0.133 0.000 1.114 141 I CB 2.093 40.188 38.000 0.158 0.000 1.293 141 I HN 0.572 nan 8.210 nan 0.000 0.449 142 S N 4.031 119.770 115.700 0.066 0.000 2.542 142 S HA 0.826 5.296 4.470 0.000 0.000 0.293 142 S C -0.536 174.077 174.600 0.022 0.000 1.089 142 S CA -0.598 57.617 58.200 0.027 0.000 0.961 142 S CB 1.887 65.091 63.200 0.006 0.000 1.062 142 S HN 0.950 nan 8.310 nan 0.000 0.483 143 V N -0.602 119.316 119.914 0.008 0.000 2.715 143 V HA 0.694 4.814 4.120 0.000 0.000 0.310 143 V C -0.897 175.191 176.094 -0.010 0.000 1.054 143 V CA -0.797 61.506 62.300 0.004 0.000 0.928 143 V CB 1.621 33.447 31.823 0.006 0.000 1.007 143 V HN 0.944 nan 8.190 nan 0.000 0.437 144 D N 3.285 123.678 120.400 -0.011 0.000 2.456 144 D HA 0.293 4.933 4.640 0.000 0.000 0.219 144 D C 0.846 177.122 176.300 -0.041 0.000 1.126 144 D CA -0.306 53.680 54.000 -0.023 0.000 0.890 144 D CB 0.974 41.768 40.800 -0.010 0.000 1.025 144 D HN 0.519 nan 8.370 nan 0.000 0.511 145 L N 3.191 124.383 121.223 -0.053 0.000 2.275 145 L HA -0.102 4.238 4.340 0.000 0.000 0.215 145 L C 1.376 178.169 176.870 -0.128 0.000 1.119 145 L CA 0.655 55.457 54.840 -0.063 0.000 0.790 145 L CB -0.490 41.541 42.059 -0.047 0.000 0.919 145 L HN 0.418 nan 8.230 nan 0.000 0.443 146 N N 0.691 119.270 118.700 -0.201 0.000 2.061 146 N HA -0.167 4.573 4.740 0.000 0.000 0.193 146 N C 1.885 176.934 175.510 -0.769 0.000 1.030 146 N CA 1.600 54.355 53.050 -0.491 0.000 0.856 146 N CB -0.739 37.543 38.487 -0.341 0.000 1.023 146 N HN 0.318 nan 8.380 nan 0.000 0.424 147 G N 0.940 109.551 108.800 -0.315 0.000 2.469 147 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 147 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 147 G C 1.696 176.544 174.900 -0.086 0.000 1.150 147 G CA 1.148 46.190 45.100 -0.097 0.000 0.763 147 G HN 0.242 nan 8.290 nan 0.000 0.561 148 V N -0.209 119.654 119.914 -0.085 0.000 2.343 148 V HA -0.195 3.925 4.120 0.000 0.000 0.247 148 V C 2.272 178.339 176.094 -0.044 0.000 1.051 148 V CA 1.839 64.118 62.300 -0.035 0.000 1.036 148 V CB -0.684 31.131 31.823 -0.013 0.000 0.654 148 V HN 0.514 nan 8.190 nan 0.000 0.451 149 Y N 0.243 120.415 120.300 -0.213 0.000 2.145 149 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 149 Y C 2.371 178.266 175.900 -0.007 0.000 1.145 149 Y CA 1.610 59.616 58.100 -0.156 0.000 1.148 149 Y CB -0.546 37.779 38.460 -0.225 0.000 0.981 149 Y HN 0.350 nan 8.280 nan 0.000 0.507 150 Y N -1.718 118.568 120.300 -0.023 0.000 2.224 150 Y HA -0.265 4.285 4.550 0.000 0.000 0.289 150 Y C 2.827 178.666 175.900 -0.100 0.000 1.146 150 Y CA 0.604 58.663 58.100 -0.067 0.000 1.182 150 Y CB -0.871 37.633 38.460 0.073 0.000 0.983 150 Y HN 0.174 nan 8.280 nan 0.000 0.524 151 C N -0.609 118.715 119.300 0.039 0.000 2.432 151 C HA -0.168 4.292 4.460 0.000 0.000 0.277 151 C C 2.962 177.747 174.990 -0.343 0.000 1.249 151 C CA 1.460 60.392 59.018 -0.143 0.000 1.725 151 C CB -1.033 26.655 27.740 -0.087 0.000 2.028 151 C HN 0.509 nan 8.230 nan 0.000 0.477 152 S N -0.536 115.033 115.700 -0.219 0.000 2.359 152 S HA -0.243 4.227 4.470 0.000 0.000 0.224 152 S C 1.669 176.276 174.600 0.011 0.000 1.035 152 S CA 2.010 60.139 58.200 -0.118 0.000 1.018 152 S CB -0.560 62.566 63.200 -0.123 0.000 0.876 152 S HN 0.813 nan 8.310 nan 0.000 0.448 153 H N 1.973 120.898 119.070 -0.241 0.000 2.357 153 H HA 0.079 4.635 4.556 0.000 0.000 0.301 153 H C 2.019 177.261 175.328 -0.143 0.000 1.082 153 H CA 1.808 57.747 56.048 -0.181 0.000 1.342 153 H CB -0.209 29.327 29.762 -0.375 0.000 1.389 153 H HN 0.270 nan 8.280 nan 0.000 0.511 154 N N -0.013 118.535 118.700 -0.254 0.000 2.250 154 N HA -0.109 4.631 4.740 0.000 0.000 0.181 154 N C 1.795 177.059 175.510 -0.409 0.000 1.017 154 N CA 0.768 53.633 53.050 -0.307 0.000 0.866 154 N CB 0.147 38.549 38.487 -0.143 0.000 0.985 154 N HN 0.320 nan 8.380 nan 0.000 0.429 155 I N 1.629 121.883 120.570 -0.526 0.000 2.493 155 I HA -0.073 4.097 4.170 0.000 0.000 0.254 155 I C 2.214 177.743 176.117 -0.980 0.000 1.160 155 I CA 0.756 61.584 61.300 -0.786 0.000 1.445 155 I CB -1.256 36.059 38.000 -1.143 0.000 1.086 155 I HN 0.021 nan 8.210 nan 0.000 0.433 156 G N 0.545 108.844 108.800 -0.835 0.000 2.422 156 G HA2 -0.253 3.708 3.960 0.000 0.000 0.218 156 G HA3 -0.253 3.708 3.960 0.000 0.000 0.218 156 G C 1.807 176.235 174.900 -0.786 0.000 1.146 156 G CA 0.447 44.813 45.100 -1.223 0.000 0.769 156 G HN 0.340 nan 8.290 nan 0.000 0.547 157 K N -0.347 119.708 120.400 -0.575 0.000 2.026 157 K HA -0.033 4.287 4.320 0.000 0.000 0.208 157 K C 2.378 178.752 176.600 -0.376 0.000 1.048 157 K CA 1.007 57.028 56.287 -0.444 0.000 0.929 157 K CB -0.238 32.045 32.500 -0.362 0.000 0.713 157 K HN 0.225 nan 8.250 nan 0.000 0.439 158 I N 0.811 121.185 120.570 -0.327 0.000 2.163 158 I HA -0.258 3.912 4.170 0.000 0.000 0.243 158 I C 2.060 178.134 176.117 -0.071 0.000 1.085 158 I CA 1.590 62.784 61.300 -0.177 0.000 1.347 158 I CB -0.448 37.482 38.000 -0.116 0.000 1.044 158 I HN 0.128 nan 8.210 nan 0.000 0.408 159 F N 0.469 120.209 119.950 -0.350 0.000 2.126 159 F HA -0.323 4.204 4.527 0.000 0.000 0.299 159 F C 2.642 178.154 175.800 -0.479 0.000 1.096 159 F CA 1.217 59.043 58.000 -0.290 0.000 1.255 159 F CB -0.350 38.495 39.000 -0.259 0.000 0.997 159 F HN 0.060 nan 8.300 nan 0.000 0.479 160 K N 1.427 121.350 120.400 -0.795 0.000 2.002 160 K HA -0.254 4.066 4.320 0.000 0.000 0.209 160 K C 2.127 178.333 176.600 -0.657 0.000 1.048 160 K CA 1.840 57.249 56.287 -1.463 0.000 0.930 160 K CB -0.265 31.384 32.500 -1.418 0.000 0.714 160 K HN 0.057 nan 8.250 nan 0.000 0.438 161 K N 0.562 120.715 120.400 -0.412 0.000 2.044 161 K HA -0.211 4.109 4.320 0.000 0.000 0.210 161 K C 1.396 177.894 176.600 -0.170 0.000 1.049 161 K CA 2.357 58.500 56.287 -0.241 0.000 0.927 161 K CB -0.248 32.144 32.500 -0.180 0.000 0.713 161 K HN 0.335 nan 8.250 nan 0.000 0.443 162 N N -0.784 117.833 118.700 -0.138 0.000 2.457 162 N HA 0.022 4.762 4.740 0.000 0.000 0.180 162 N C 0.626 176.092 175.510 -0.073 0.000 1.050 162 N CA 0.377 53.379 53.050 -0.080 0.000 0.906 162 N CB 0.274 38.736 38.487 -0.041 0.000 0.968 162 N HN 0.511 nan 8.380 nan 0.000 0.445 163 G N 1.696 110.442 108.800 -0.090 0.000 2.143 163 G HA2 -0.310 3.650 3.960 0.000 0.000 0.248 163 G HA3 -0.310 3.650 3.960 0.000 0.000 0.248 163 G C -0.179 174.733 174.900 0.020 0.000 0.991 163 G CA 0.781 45.875 45.100 -0.009 0.000 0.689 163 G HN 0.534 nan 8.290 nan 0.000 0.522 164 K N -1.615 118.764 120.400 -0.036 0.000 2.568 164 K HA 0.763 5.083 4.320 0.000 0.000 0.273 164 K C -0.300 176.064 176.600 -0.393 0.000 0.951 164 K CA -0.511 55.699 56.287 -0.129 0.000 0.854 164 K CB 1.815 34.239 32.500 -0.126 0.000 1.424 164 K HN 1.586 nan 8.250 nan 0.000 0.427 165 G N -0.104 108.330 108.800 -0.611 0.000 2.355 165 G HA2 0.381 4.341 3.960 0.000 0.000 0.296 165 G HA3 0.381 4.341 3.960 0.000 0.000 0.296 165 G C -1.911 172.504 174.900 -0.809 0.000 1.507 165 G CA -0.567 43.665 45.100 -1.448 0.000 0.823 165 G HN 0.518 nan 8.290 nan 0.000 0.569 166 S N -0.045 115.319 115.700 -0.562 0.000 2.672 166 S HA 0.680 5.150 4.470 0.000 0.000 0.291 166 S C -0.841 173.977 174.600 0.364 0.000 1.145 166 S CA -0.671 57.514 58.200 -0.024 0.000 1.013 166 S CB 0.901 64.059 63.200 -0.070 0.000 1.017 166 S HN 0.805 nan 8.310 nan 0.000 0.487 167 L N 6.634 128.129 121.223 0.454 0.000 2.313 167 L HA 0.668 5.008 4.340 0.000 0.000 0.283 167 L C -1.500 175.523 176.870 0.255 0.000 1.013 167 L CA -0.768 54.360 54.840 0.480 0.000 0.816 167 L CB 1.165 43.544 42.059 0.534 0.000 1.236 167 L HN 0.700 nan 8.230 nan 0.000 0.419 168 I N 5.682 126.404 120.570 0.254 0.000 2.406 168 I HA 0.394 4.564 4.170 0.000 0.000 0.290 168 I C -0.469 175.743 176.117 0.159 0.000 0.999 168 I CA -0.419 60.975 61.300 0.157 0.000 1.124 168 I CB 2.208 40.304 38.000 0.161 0.000 1.289 168 I HN 0.451 nan 8.210 nan 0.000 0.441 169 I N 5.031 125.650 120.570 0.081 0.000 2.330 169 I HA 0.212 4.382 4.170 0.000 0.000 0.289 169 I C 0.124 176.272 176.117 0.052 0.000 1.001 169 I CA -0.261 61.080 61.300 0.067 0.000 1.193 169 I CB 1.644 39.656 38.000 0.021 0.000 1.345 169 I HN 0.536 nan 8.210 nan 0.000 0.461 170 T N 4.910 119.518 114.554 0.090 0.000 2.799 170 T HA 0.112 4.462 4.350 0.000 0.000 0.296 170 T C 0.373 175.093 174.700 0.033 0.000 0.947 170 T CA 0.089 62.244 62.100 0.092 0.000 1.141 170 T CB 0.881 69.838 68.868 0.148 0.000 0.891 170 T HN 0.685 nan 8.240 nan 0.000 0.533 171 S N 2.580 118.283 115.700 0.005 0.000 2.869 171 S HA 0.840 5.310 4.470 0.000 0.000 0.237 171 S C -0.066 174.513 174.600 -0.036 0.000 1.077 171 S CA -0.199 57.991 58.200 -0.016 0.000 1.140 171 S CB 0.780 63.964 63.200 -0.026 0.000 1.187 171 S HN 0.899 nan 8.310 nan 0.000 0.571 172 S N 0.344 116.010 115.700 -0.058 0.000 2.615 172 S HA 0.571 5.041 4.470 0.000 0.000 0.269 172 S C -0.867 173.668 174.600 -0.109 0.000 1.161 172 S CA -0.901 57.237 58.200 -0.103 0.000 0.817 172 S CB 0.776 63.914 63.200 -0.103 0.000 1.131 172 S HN 1.036 nan 8.310 nan 0.000 0.467 173 I N 0.179 120.647 120.570 -0.170 0.000 2.488 173 I HA 0.511 4.681 4.170 0.000 0.000 0.299 173 I C 1.026 177.080 176.117 -0.104 0.000 0.984 173 I CA -0.414 60.803 61.300 -0.138 0.000 1.250 173 I CB 1.005 38.899 38.000 -0.177 0.000 1.389 173 I HN 0.759 nan 8.210 nan 0.000 0.488 174 S N 4.432 120.111 115.700 -0.035 0.000 2.389 174 S HA -0.179 4.291 4.470 0.000 0.000 0.231 174 S C 1.728 176.345 174.600 0.028 0.000 1.052 174 S CA 1.986 60.192 58.200 0.009 0.000 1.053 174 S CB -0.621 62.597 63.200 0.031 0.000 0.886 174 S HN 0.988 nan 8.310 nan 0.000 0.456 175 G N 0.768 109.587 108.800 0.031 0.000 2.744 175 G HA2 -0.010 3.950 3.960 0.000 0.000 0.211 175 G HA3 -0.010 3.950 3.960 0.000 0.000 0.211 175 G C 0.366 175.261 174.900 -0.008 0.000 1.143 175 G CA -0.058 45.108 45.100 0.110 0.000 0.788 175 G HN 0.428 nan 8.290 nan 0.000 0.534 176 K N 0.886 121.182 120.400 -0.174 0.000 2.211 176 K HA 0.414 4.734 4.320 0.000 0.000 0.275 176 K C -0.252 176.311 176.600 -0.061 0.000 1.024 176 K CA -1.045 55.123 56.287 -0.197 0.000 0.887 176 K CB 0.907 33.094 32.500 -0.521 0.000 1.084 176 K HN 0.029 nan 8.250 nan 0.000 0.463 177 I N 4.684 125.268 120.570 0.024 0.000 2.311 177 I HA 0.194 4.365 4.170 0.000 0.000 0.297 177 I C -1.413 174.718 176.117 0.023 0.000 1.131 177 I CA 0.030 61.358 61.300 0.047 0.000 1.289 177 I CB 0.524 38.572 38.000 0.080 0.000 1.446 177 I HN 0.211 nan 8.210 nan 0.000 0.524 178 V N 7.117 127.032 119.914 0.003 0.000 2.448 178 V HA 0.479 4.599 4.120 0.000 0.000 0.295 178 V C 0.151 176.243 176.094 -0.004 0.000 1.025 178 V CA -0.638 61.661 62.300 -0.003 0.000 0.859 178 V CB 1.241 33.048 31.823 -0.027 0.000 0.988 178 V HN 0.814 nan 8.190 nan 0.000 0.431 179 N N 3.043 121.739 118.700 -0.007 0.000 2.525 179 N HA 0.769 5.509 4.740 0.000 0.000 0.288 179 N C -0.877 174.623 175.510 -0.016 0.000 1.242 179 N CA -0.893 52.143 53.050 -0.023 0.000 0.905 179 N CB 2.469 40.933 38.487 -0.038 0.000 1.258 179 N HN 0.729 nan 8.380 nan 0.000 0.551 180 I N -2.809 117.746 120.570 -0.024 0.000 2.797 180 I HA 0.501 4.671 4.170 0.000 0.000 0.307 180 I C -2.295 173.804 176.117 -0.030 0.000 1.033 180 I CA -2.435 58.850 61.300 -0.025 0.000 1.071 180 I CB 2.055 40.038 38.000 -0.029 0.000 1.255 180 I HN 0.271 nan 8.210 nan 0.000 0.445 181 P HA -0.179 nan 4.420 nan 0.000 0.218 181 P C 0.899 178.180 177.300 -0.031 0.000 1.148 181 P CA 1.339 64.422 63.100 -0.028 0.000 0.822 181 P CB -0.031 31.655 31.700 -0.024 0.000 0.784 182 Q N -0.798 118.981 119.800 -0.035 0.000 2.403 182 Q HA 0.061 4.401 4.340 0.000 0.000 0.203 182 Q C 0.372 176.349 176.000 -0.038 0.000 0.932 182 Q CA 0.615 56.396 55.803 -0.036 0.000 0.945 182 Q CB -0.170 28.544 28.738 -0.041 0.000 1.045 182 Q HN 0.336 nan 8.270 nan 0.000 0.511 183 L N 1.916 123.114 121.223 -0.041 0.000 2.625 183 L HA 0.353 4.693 4.340 0.000 0.000 0.255 183 L C -0.612 176.216 176.870 -0.070 0.000 1.493 183 L CA -0.298 54.514 54.840 -0.046 0.000 0.796 183 L CB 0.953 42.991 42.059 -0.035 0.000 1.064 183 L HN -0.040 nan 8.230 nan 0.000 0.516 184 Q N 1.675 121.431 119.800 -0.073 0.000 2.304 184 Q HA 0.693 5.033 4.340 0.000 0.000 0.260 184 Q C -0.059 175.844 176.000 -0.162 0.000 0.965 184 Q CA 0.014 55.759 55.803 -0.096 0.000 0.898 184 Q CB 1.924 30.623 28.738 -0.065 0.000 1.196 184 Q HN 0.565 nan 8.270 nan 0.000 0.402 185 A N 3.427 126.098 122.820 -0.248 0.000 2.597 185 A HA 0.467 4.787 4.320 0.000 0.000 0.292 185 A C -2.584 174.729 177.584 -0.452 0.000 1.057 185 A CA -1.144 50.612 52.037 -0.468 0.000 0.674 185 A CB 1.122 19.580 19.000 -0.903 0.000 1.278 185 A HN 0.563 nan 8.150 nan 0.000 0.416 186 P HA 0.290 nan 4.420 nan 0.000 0.243 186 P C -1.071 176.198 177.300 -0.052 0.000 1.668 186 P CA 0.616 63.620 63.100 -0.161 0.000 0.898 186 P CB -1.204 30.485 31.700 -0.019 0.000 1.637 187 Y N -3.978 116.339 120.300 0.029 0.000 2.662 187 Y HA 0.388 4.938 4.550 0.000 0.000 0.334 187 Y C -0.455 175.455 175.900 0.017 0.000 1.185 187 Y CA -1.714 56.403 58.100 0.028 0.000 1.074 187 Y CB -0.027 38.447 38.460 0.024 0.000 1.330 187 Y HN -0.299 nan 8.280 nan 0.000 0.458 188 N N 1.006 119.845 118.700 0.231 0.000 2.359 188 N HA 0.016 4.756 4.740 0.000 0.000 0.261 188 N C 0.514 176.134 175.510 0.183 0.000 1.267 188 N CA 1.520 54.648 53.050 0.131 0.000 0.864 188 N CB 1.191 39.724 38.487 0.078 0.000 1.063 188 N HN 0.980 nan 8.380 nan 0.000 0.474 189 T N 0.066 114.670 114.554 0.084 0.000 2.958 189 T HA 0.278 4.628 4.350 0.000 0.000 0.256 189 T C 1.504 176.224 174.700 0.033 0.000 0.983 189 T CA 0.304 62.452 62.100 0.080 0.000 0.924 189 T CB 0.039 68.929 68.868 0.037 0.000 1.136 189 T HN 0.372 nan 8.240 nan 0.000 0.506 190 A N 2.226 125.054 122.820 0.015 0.000 1.929 190 A HA 0.151 4.471 4.320 0.000 0.000 0.216 190 A C 2.333 179.918 177.584 0.002 0.000 1.176 190 A CA 1.407 53.445 52.037 0.001 0.000 0.628 190 A CB -0.566 18.430 19.000 -0.007 0.000 0.816 190 A HN 0.447 nan 8.150 nan 0.000 0.444 191 K N 0.003 120.405 120.400 0.002 0.000 2.044 191 K HA -0.186 4.134 4.320 0.000 0.000 0.210 191 K C 2.144 178.749 176.600 0.008 0.000 1.049 191 K CA 1.455 57.741 56.287 -0.002 0.000 0.927 191 K CB -0.341 32.155 32.500 -0.007 0.000 0.713 191 K HN 0.372 nan 8.250 nan 0.000 0.443 192 A N 0.831 123.661 122.820 0.017 0.000 1.933 192 A HA -0.101 4.219 4.320 0.000 0.000 0.218 192 A C 2.279 179.882 177.584 0.032 0.000 1.175 192 A CA 1.906 53.956 52.037 0.022 0.000 0.628 192 A CB -0.654 18.357 19.000 0.018 0.000 0.814 192 A HN 0.504 nan 8.150 nan 0.000 0.444 193 A N -1.151 121.681 122.820 0.020 0.000 1.930 193 A HA -0.115 4.205 4.320 0.000 0.000 0.217 193 A C 2.291 179.906 177.584 0.052 0.000 1.175 193 A CA 1.560 53.612 52.037 0.026 0.000 0.627 193 A CB -1.161 17.837 19.000 -0.003 0.000 0.815 193 A HN 0.584 nan 8.150 nan 0.000 0.443 194 C N -1.094 118.220 119.300 0.024 0.000 2.453 194 C HA -0.070 4.390 4.460 0.000 0.000 0.277 194 C C 3.030 178.022 174.990 0.003 0.000 1.262 194 C CA 1.542 60.566 59.018 0.009 0.000 1.718 194 C CB -1.432 26.306 27.740 -0.004 0.000 2.031 194 C HN 0.635 nan 8.230 nan 0.000 0.480 195 T N -0.686 113.874 114.554 0.011 0.000 2.759 195 T HA -0.243 4.107 4.350 0.000 0.000 0.269 195 T C 1.573 176.275 174.700 0.002 0.000 1.042 195 T CA 2.161 64.260 62.100 -0.002 0.000 1.140 195 T CB -0.483 68.389 68.868 0.007 0.000 0.864 195 T HN 0.735 nan 8.240 nan 0.000 0.455 196 H N 0.567 119.610 119.070 -0.046 0.000 2.299 196 H HA 0.023 4.579 4.556 0.000 0.000 0.302 196 H C 2.107 177.398 175.328 -0.061 0.000 1.078 196 H CA 1.334 57.353 56.048 -0.048 0.000 1.323 196 H CB -0.547 29.192 29.762 -0.038 0.000 1.381 196 H HN 0.164 nan 8.280 nan 0.000 0.498 197 L N 0.576 121.778 121.223 -0.035 0.000 1.989 197 L HA -0.131 4.209 4.340 0.000 0.000 0.211 197 L C 2.537 179.287 176.870 -0.200 0.000 1.071 197 L CA 2.191 56.969 54.840 -0.102 0.000 0.749 197 L CB -1.382 40.670 42.059 -0.012 0.000 0.890 197 L HN 0.429 nan 8.230 nan 0.000 0.431 198 A N -0.901 121.825 122.820 -0.157 0.000 1.892 198 A HA -0.305 4.015 4.320 0.000 0.000 0.218 198 A C 2.402 179.854 177.584 -0.220 0.000 1.188 198 A CA 2.285 54.211 52.037 -0.186 0.000 0.631 198 A CB -0.654 18.276 19.000 -0.117 0.000 0.822 198 A HN 0.448 nan 8.150 nan 0.000 0.447 199 K N 0.235 120.517 120.400 -0.196 0.000 2.097 199 K HA -0.089 4.231 4.320 0.000 0.000 0.205 199 K C 2.297 178.754 176.600 -0.238 0.000 1.050 199 K CA 1.602 57.774 56.287 -0.192 0.000 0.938 199 K CB -0.151 32.258 32.500 -0.152 0.000 0.718 199 K HN 0.649 nan 8.250 nan 0.000 0.442 200 S N 0.140 115.651 115.700 -0.315 0.000 2.436 200 S HA -0.023 4.447 4.470 0.000 0.000 0.228 200 S C 1.875 176.298 174.600 -0.295 0.000 1.014 200 S CA 0.582 58.606 58.200 -0.294 0.000 0.950 200 S CB -0.300 62.688 63.200 -0.352 0.000 0.784 200 S HN 0.156 nan 8.310 nan 0.000 0.504 201 L N 1.286 122.262 121.223 -0.412 0.000 2.072 201 L HA 0.044 4.384 4.340 0.000 0.000 0.205 201 L C 3.147 179.672 176.870 -0.575 0.000 1.079 201 L CA 1.039 55.448 54.840 -0.718 0.000 0.752 201 L CB -0.943 40.479 42.059 -1.062 0.000 0.906 201 L HN 0.420 nan 8.230 nan 0.000 0.436 202 A N 0.535 123.136 122.820 -0.365 0.000 1.948 202 A HA -0.233 4.087 4.320 0.000 0.000 0.220 202 A C 2.193 179.677 177.584 -0.168 0.000 1.177 202 A CA 1.817 53.720 52.037 -0.223 0.000 0.636 202 A CB -0.663 18.230 19.000 -0.178 0.000 0.815 202 A HN 0.374 nan 8.150 nan 0.000 0.449 203 I N -1.290 119.184 120.570 -0.160 0.000 2.193 203 I HA -0.187 3.983 4.170 0.000 0.000 0.240 203 I C 2.598 178.674 176.117 -0.068 0.000 1.084 203 I CA 1.561 62.800 61.300 -0.102 0.000 1.365 203 I CB -0.316 37.633 38.000 -0.086 0.000 1.064 203 I HN 0.495 nan 8.210 nan 0.000 0.410 204 E N 0.335 120.499 120.200 -0.060 0.000 2.110 204 E HA -0.234 4.116 4.350 0.000 0.000 0.193 204 E C 1.671 178.356 176.600 0.142 0.000 0.988 204 E CA 1.337 57.779 56.400 0.072 0.000 0.804 204 E CB 0.043 29.820 29.700 0.127 0.000 0.745 204 E HN 0.448 nan 8.360 nan 0.000 0.458 205 W N 0.020 121.115 121.300 -0.342 0.000 3.290 205 W HA 0.379 5.039 4.660 0.000 0.000 0.287 205 W C 1.927 177.895 176.519 -0.918 0.000 1.288 205 W CA -0.061 56.747 57.345 -0.895 0.000 1.725 205 W CB -0.678 28.463 29.460 -0.531 0.000 1.103 205 W HN 0.144 nan 8.180 nan 0.000 0.670 206 A N 1.871 124.539 122.820 -0.253 0.000 1.915 206 A HA -0.244 4.076 4.320 0.000 0.000 0.220 206 A C 0.034 177.503 177.584 -0.192 0.000 1.198 206 A CA 2.162 54.090 52.037 -0.181 0.000 0.647 206 A CB -1.871 17.069 19.000 -0.100 0.000 0.825 206 A HN 0.131 nan 8.150 nan 0.000 0.456 207 P HA -0.063 nan 4.420 nan 0.000 0.225 207 P C 0.774 178.110 177.300 0.060 0.000 1.148 207 P CA 1.379 64.470 63.100 -0.015 0.000 0.779 207 P CB -0.115 31.661 31.700 0.126 0.000 0.780 208 F N -4.384 115.579 119.950 0.022 0.000 2.835 208 F HA 0.655 5.182 4.527 0.000 0.000 0.341 208 F C 0.285 176.057 175.800 -0.047 0.000 0.940 208 F CA -0.621 57.362 58.000 -0.028 0.000 1.125 208 F CB 0.058 39.021 39.000 -0.061 0.000 0.974 208 F HN -0.242 nan 8.300 nan 0.000 0.601 209 A N 1.321 124.072 122.820 -0.116 0.000 2.498 209 A HA 0.826 5.146 4.320 0.000 0.000 0.298 209 A C -0.828 176.787 177.584 0.051 0.000 1.075 209 A CA -0.962 51.101 52.037 0.043 0.000 0.714 209 A CB 1.411 20.637 19.000 0.377 0.000 1.299 209 A HN 0.245 nan 8.150 nan 0.000 0.407 210 R N 0.039 120.557 120.500 0.031 0.000 2.486 210 R HA 0.671 5.011 4.340 0.000 0.000 0.286 210 R C -1.330 175.022 176.300 0.087 0.000 0.999 210 R CA -0.556 55.550 56.100 0.009 0.000 0.993 210 R CB 1.829 32.094 30.300 -0.059 0.000 1.084 210 R HN 0.407 nan 8.270 nan 0.000 0.487 211 V N 3.136 123.053 119.914 0.004 0.000 2.623 211 V HA 0.415 4.535 4.120 0.000 0.000 0.304 211 V C -0.690 175.367 176.094 -0.062 0.000 1.054 211 V CA -0.868 61.419 62.300 -0.022 0.000 0.882 211 V CB 1.941 33.662 31.823 -0.169 0.000 1.002 211 V HN 0.835 nan 8.190 nan 0.000 0.424 212 N N 1.363 120.041 118.700 -0.036 0.000 2.610 212 N HA 0.612 5.352 4.740 0.000 0.000 0.264 212 N C -0.910 174.576 175.510 -0.040 0.000 1.348 212 N CA -0.585 52.437 53.050 -0.047 0.000 0.819 212 N CB 2.781 41.244 38.487 -0.039 0.000 1.521 212 N HN 0.733 nan 8.380 nan 0.000 0.497 213 T N -1.903 112.620 114.554 -0.051 0.000 2.918 213 T HA 0.716 5.066 4.350 0.000 0.000 0.286 213 T C -0.125 174.522 174.700 -0.087 0.000 1.026 213 T CA -0.653 61.414 62.100 -0.054 0.000 1.031 213 T CB 1.063 69.905 68.868 -0.044 0.000 1.046 213 T HN 0.314 nan 8.240 nan 0.000 0.479 214 I N 2.052 122.547 120.570 -0.125 0.000 2.406 214 I HA 0.357 4.527 4.170 0.000 0.000 0.290 214 I C -0.307 175.757 176.117 -0.087 0.000 0.999 214 I CA -0.891 60.304 61.300 -0.175 0.000 1.124 214 I CB 2.213 39.935 38.000 -0.462 0.000 1.289 214 I HN 0.706 nan 8.210 nan 0.000 0.441 215 S N 7.626 123.283 115.700 -0.071 0.000 2.601 215 S HA 0.414 4.884 4.470 0.000 0.000 0.312 215 S C -2.488 172.074 174.600 -0.064 0.000 1.107 215 S CA -1.278 56.885 58.200 -0.061 0.000 1.129 215 S CB 1.066 64.230 63.200 -0.061 0.000 0.982 215 S HN 0.338 nan 8.310 nan 0.000 0.469 216 P HA 0.313 nan 4.420 nan 0.000 0.274 216 P C 0.726 177.928 177.300 -0.163 0.000 1.237 216 P CA -0.184 62.879 63.100 -0.061 0.000 0.793 216 P CB 0.590 32.278 31.700 -0.021 0.000 0.977 217 G N 0.248 108.950 108.800 -0.162 0.000 3.137 217 G HA2 0.175 4.135 3.960 0.000 0.000 0.163 217 G HA3 0.175 4.135 3.960 0.000 0.000 0.163 217 G C -0.932 173.697 174.900 -0.452 0.000 1.602 217 G CA -0.221 44.694 45.100 -0.308 0.000 1.067 217 G HN 0.406 nan 8.290 nan 0.000 0.568 218 Y N -0.024 120.141 120.300 -0.225 0.000 2.477 218 Y HA 0.472 5.022 4.550 0.000 0.000 0.349 218 Y C -0.055 175.813 175.900 -0.052 0.000 0.977 218 Y CA -0.339 57.611 58.100 -0.251 0.000 1.214 218 Y CB 0.900 39.149 38.460 -0.352 0.000 1.124 218 Y HN -0.005 nan 8.280 nan 0.000 0.521 219 I N 2.920 123.525 120.570 0.058 0.000 2.460 219 I HA 0.142 4.312 4.170 0.000 0.000 0.298 219 I C -0.175 176.022 176.117 0.133 0.000 0.989 219 I CA -0.964 60.390 61.300 0.090 0.000 1.173 219 I CB 1.315 39.341 38.000 0.044 0.000 1.338 219 I HN 0.436 nan 8.210 nan 0.000 0.456 220 D N 4.549 125.035 120.400 0.143 0.000 2.393 220 D HA 0.362 5.002 4.640 0.000 0.000 0.232 220 D C -0.141 176.229 176.300 0.116 0.000 1.192 220 D CA 0.273 54.363 54.000 0.150 0.000 0.882 220 D CB 0.395 41.284 40.800 0.149 0.000 1.038 220 D HN 0.725 nan 8.370 nan 0.000 0.499 221 T N 0.139 114.765 114.554 0.119 0.000 2.597 221 T HA 0.287 4.637 4.350 0.000 0.000 0.247 221 T C 0.441 175.213 174.700 0.121 0.000 0.894 221 T CA -0.553 61.612 62.100 0.109 0.000 1.250 221 T CB 0.772 69.701 68.868 0.101 0.000 1.600 221 T HN 0.072 nan 8.240 nan 0.000 0.456 222 D N 0.094 120.574 120.400 0.132 0.000 2.454 222 D HA 0.208 4.848 4.640 0.000 0.000 0.219 222 D C 2.042 178.487 176.300 0.243 0.000 1.081 222 D CA 0.366 54.461 54.000 0.159 0.000 0.867 222 D CB 0.440 41.309 40.800 0.115 0.000 1.054 222 D HN 0.594 nan 8.370 nan 0.000 0.500 223 I N -0.505 120.206 120.570 0.235 0.000 2.546 223 I HA -0.054 4.116 4.170 0.000 0.000 0.255 223 I C 1.071 177.387 176.117 0.331 0.000 1.163 223 I CA 1.070 62.558 61.300 0.312 0.000 1.457 223 I CB -0.328 37.807 38.000 0.226 0.000 1.092 223 I HN -0.252 nan 8.210 nan 0.000 0.434 224 T N -0.698 114.016 114.554 0.267 0.000 3.228 224 T HA 0.149 4.499 4.350 0.000 0.000 0.278 224 T C 0.242 175.006 174.700 0.107 0.000 1.014 224 T CA -0.217 62.023 62.100 0.234 0.000 0.904 224 T CB -0.262 68.715 68.868 0.182 0.000 1.110 224 T HN 0.182 nan 8.240 nan 0.000 0.541 225 D N 1.494 122.007 120.400 0.189 0.000 2.741 225 D HA 0.264 4.904 4.640 0.000 0.000 0.233 225 D C 0.321 176.731 176.300 0.183 0.000 1.160 225 D CA -0.856 53.222 54.000 0.131 0.000 1.003 225 D CB -0.460 40.429 40.800 0.149 0.000 1.064 225 D HN 0.476 nan 8.370 nan 0.000 0.503 226 F N -0.333 119.533 119.950 -0.140 0.000 2.706 226 F HA 0.475 5.002 4.527 0.000 0.000 0.370 226 F C 0.326 176.017 175.800 -0.182 0.000 0.828 226 F CA -0.562 57.318 58.000 -0.200 0.000 1.028 226 F CB -0.482 38.196 39.000 -0.538 0.000 0.981 226 F HN 0.033 nan 8.300 nan 0.000 0.617 227 A N 2.624 124.803 122.820 -1.068 0.000 2.477 227 A HA 0.518 4.838 4.320 0.000 0.000 0.246 227 A C 0.767 178.058 177.584 -0.489 0.000 1.078 227 A CA 0.277 51.793 52.037 -0.869 0.000 0.770 227 A CB -0.315 18.113 19.000 -0.953 0.000 1.011 227 A HN 0.637 nan 8.150 nan 0.000 0.494 228 S N 1.400 116.854 115.700 -0.411 0.000 2.600 228 S HA 0.187 4.657 4.470 0.000 0.000 0.265 228 S C 1.001 175.359 174.600 -0.403 0.000 1.325 228 S CA 0.208 58.220 58.200 -0.312 0.000 1.002 228 S CB 0.718 63.773 63.200 -0.243 0.000 0.921 228 S HN 0.875 nan 8.310 nan 0.000 0.554 229 K N 0.180 120.400 120.400 -0.301 0.000 2.280 229 K HA -0.107 4.214 4.320 0.000 0.000 0.202 229 K C 0.923 177.243 176.600 -0.467 0.000 1.047 229 K CA 1.744 57.828 56.287 -0.338 0.000 0.942 229 K CB -0.288 32.120 32.500 -0.154 0.000 0.739 229 K HN 0.529 nan 8.250 nan 0.000 0.457 230 D N 0.499 120.667 120.400 -0.386 0.000 2.183 230 D HA -0.042 4.598 4.640 0.000 0.000 0.203 230 D C 1.841 177.816 176.300 -0.542 0.000 0.969 230 D CA 1.134 54.905 54.000 -0.383 0.000 0.842 230 D CB -0.031 40.617 40.800 -0.253 0.000 0.957 230 D HN 0.325 nan 8.370 nan 0.000 0.484 231 M N 0.388 119.593 119.600 -0.659 0.000 2.099 231 M HA -0.141 4.339 4.480 0.000 0.000 0.262 231 M C 2.055 177.403 176.300 -1.587 0.000 1.067 231 M CA 1.419 56.152 55.300 -0.946 0.000 1.124 231 M CB -0.010 32.056 32.600 -0.891 0.000 1.353 231 M HN -0.137 nan 8.290 nan 0.000 0.410 232 K N 0.182 119.649 120.400 -1.556 0.000 2.097 232 K HA -0.079 4.241 4.320 0.000 0.000 0.206 232 K C 2.044 177.542 176.600 -1.837 0.000 1.049 232 K CA 1.293 56.560 56.287 -1.700 0.000 0.933 232 K CB -0.337 31.446 32.500 -1.195 0.000 0.717 232 K HN 0.292 nan 8.250 nan 0.000 0.442 233 A N 2.288 124.245 122.820 -1.439 0.000 1.884 233 A HA -0.242 4.078 4.320 0.000 0.000 0.219 233 A C 1.955 179.243 177.584 -0.493 0.000 1.197 233 A CA 1.687 53.193 52.037 -0.886 0.000 0.637 233 A CB -0.324 18.411 19.000 -0.442 0.000 0.827 233 A HN 0.107 nan 8.150 nan 0.000 0.450 234 K N -1.243 118.850 120.400 -0.511 0.000 2.148 234 K HA -0.152 4.168 4.320 0.000 0.000 0.204 234 K C 1.830 178.373 176.600 -0.095 0.000 1.050 234 K CA 1.047 57.176 56.287 -0.264 0.000 0.942 234 K CB -0.288 32.061 32.500 -0.251 0.000 0.724 234 K HN 0.777 nan 8.250 nan 0.000 0.446 235 W N 0.384 121.470 121.300 -0.357 0.000 2.379 235 W HA -0.139 4.521 4.660 0.000 0.000 0.307 235 W C 1.896 178.421 176.519 0.010 0.000 1.200 235 W CA 0.072 57.239 57.345 -0.298 0.000 1.297 235 W CB -1.390 27.638 29.460 -0.720 0.000 1.140 235 W HN 0.150 nan 8.180 nan 0.000 0.507 236 W N 0.859 122.246 121.300 0.145 0.000 2.321 236 W HA -0.193 4.467 4.660 0.000 0.000 0.306 236 W C 2.222 178.769 176.519 0.048 0.000 1.217 236 W CA 0.999 58.396 57.345 0.087 0.000 1.257 236 W CB -1.678 27.800 29.460 0.031 0.000 1.145 236 W HN 0.185 nan 8.180 nan 0.000 0.509 237 Q N -0.945 118.998 119.800 0.238 0.000 2.170 237 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 237 Q C 1.839 177.867 176.000 0.047 0.000 0.976 237 Q CA 0.813 56.685 55.803 0.115 0.000 0.858 237 Q CB -0.322 28.449 28.738 0.055 0.000 0.907 237 Q HN 0.173 nan 8.270 nan 0.000 0.433 238 L N -0.076 121.159 121.223 0.021 0.000 2.640 238 L HA 0.139 4.479 4.340 0.000 0.000 0.230 238 L C 0.290 177.001 176.870 -0.266 0.000 1.123 238 L CA 0.667 55.410 54.840 -0.163 0.000 0.900 238 L CB 0.259 42.155 42.059 -0.273 0.000 1.146 238 L HN -0.028 nan 8.230 nan 0.000 0.484 239 T N 1.612 116.168 114.554 0.003 0.000 2.738 239 T HA 0.202 4.552 4.350 0.000 0.000 0.298 239 T C -1.427 173.315 174.700 0.069 0.000 0.962 239 T CA -1.072 61.091 62.100 0.105 0.000 0.972 239 T CB 1.740 70.798 68.868 0.316 0.000 0.928 239 T HN -0.064 nan 8.240 nan 0.000 0.474 240 P HA -0.129 nan 4.420 nan 0.000 0.218 240 P C 1.402 178.726 177.300 0.040 0.000 1.154 240 P CA 1.100 64.215 63.100 0.025 0.000 0.872 240 P CB 0.099 31.812 31.700 0.022 0.000 0.790 241 L N -2.917 118.343 121.223 0.061 0.000 2.465 241 L HA 0.044 4.384 4.340 0.000 0.000 0.224 241 L C 1.379 178.273 176.870 0.040 0.000 1.145 241 L CA 0.934 55.803 54.840 0.048 0.000 0.834 241 L CB -1.170 40.923 42.059 0.056 0.000 0.944 241 L HN 0.190 nan 8.230 nan 0.000 0.451 242 G N 1.564 110.405 108.800 0.068 0.000 2.198 242 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 242 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 242 G C 0.194 175.092 174.900 -0.003 0.000 1.042 242 G CA 0.606 45.739 45.100 0.054 0.000 0.791 242 G HN 0.597 nan 8.290 nan 0.000 0.502 243 R N -2.077 118.468 120.500 0.076 0.000 2.752 243 R HA 0.611 4.951 4.340 0.000 0.000 0.277 243 R C -0.888 175.571 176.300 0.266 0.000 1.024 243 R CA -1.119 54.975 56.100 -0.010 0.000 0.866 243 R CB 0.757 30.981 30.300 -0.127 0.000 1.278 243 R HN 0.141 nan 8.270 nan 0.000 0.473 244 E N 0.041 120.436 120.200 0.325 0.000 2.349 244 E HA 0.342 4.692 4.350 0.000 0.000 0.265 244 E C 0.075 176.788 176.600 0.188 0.000 1.064 244 E CA -0.159 56.447 56.400 0.343 0.000 0.886 244 E CB 1.125 31.079 29.700 0.422 0.000 1.036 244 E HN 0.596 nan 8.360 nan 0.000 0.413 245 G N 1.179 110.076 108.800 0.163 0.000 2.528 245 G HA2 0.455 4.415 3.960 0.000 0.000 0.289 245 G HA3 0.455 4.415 3.960 0.000 0.000 0.289 245 G C -0.584 174.372 174.900 0.093 0.000 1.192 245 G CA -0.622 44.541 45.100 0.104 0.000 0.921 245 G HN 0.302 nan 8.290 nan 0.000 0.512 246 L N -0.098 121.166 121.223 0.068 0.000 2.360 246 L HA 0.293 4.633 4.340 0.000 0.000 0.271 246 L C 2.140 179.040 176.870 0.051 0.000 1.057 246 L CA -0.564 54.312 54.840 0.060 0.000 0.803 246 L CB 1.777 43.864 42.059 0.046 0.000 1.207 246 L HN 0.809 nan 8.230 nan 0.000 0.445 247 T N -2.644 111.937 114.554 0.045 0.000 2.803 247 T HA -0.248 4.102 4.350 0.000 0.000 0.269 247 T C 1.479 176.184 174.700 0.009 0.000 1.052 247 T CA 1.298 63.413 62.100 0.025 0.000 1.136 247 T CB -0.152 68.725 68.868 0.015 0.000 0.864 247 T HN 0.565 nan 8.240 nan 0.000 0.467 248 Q N 1.566 121.373 119.800 0.013 0.000 2.364 248 Q HA -0.024 4.316 4.340 0.000 0.000 0.209 248 Q C 1.742 177.752 176.000 0.017 0.000 0.977 248 Q CA 1.273 57.079 55.803 0.004 0.000 0.885 248 Q CB -0.400 28.344 28.738 0.010 0.000 0.941 248 Q HN 0.769 nan 8.270 nan 0.000 0.464 249 E N -1.161 119.057 120.200 0.032 0.000 2.479 249 E HA 0.063 4.413 4.350 0.000 0.000 0.193 249 E C 1.068 177.705 176.600 0.061 0.000 1.049 249 E CA 0.004 56.427 56.400 0.038 0.000 0.870 249 E CB 0.346 30.069 29.700 0.038 0.000 0.944 249 E HN 0.364 nan 8.360 nan 0.000 0.492 250 L N -0.508 120.766 121.223 0.085 0.000 2.349 250 L HA 0.004 4.344 4.340 0.000 0.000 0.200 250 L C 2.234 179.256 176.870 0.253 0.000 1.064 250 L CA 0.125 55.069 54.840 0.174 0.000 0.821 250 L CB -0.241 41.945 42.059 0.212 0.000 1.027 250 L HN -0.026 nan 8.230 nan 0.000 0.476 251 V N 1.141 121.133 119.914 0.129 0.000 2.357 251 V HA -0.354 3.766 4.120 0.000 0.000 0.257 251 V C 2.548 178.739 176.094 0.162 0.000 1.082 251 V CA 2.332 64.680 62.300 0.080 0.000 1.078 251 V CB -1.153 30.642 31.823 -0.047 0.000 0.663 251 V HN 0.630 nan 8.190 nan 0.000 0.455 252 G N -0.593 108.282 108.800 0.126 0.000 2.459 252 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 252 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 252 G C 1.613 176.644 174.900 0.218 0.000 1.183 252 G CA 0.895 46.070 45.100 0.125 0.000 0.776 252 G HN 0.628 nan 8.290 nan 0.000 0.552 253 G N -0.470 108.437 108.800 0.179 0.000 2.432 253 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 253 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 253 G C 1.616 176.618 174.900 0.170 0.000 1.135 253 G CA 0.866 46.061 45.100 0.159 0.000 0.767 253 G HN 0.478 nan 8.290 nan 0.000 0.550 254 Y N -0.584 119.819 120.300 0.173 0.000 2.263 254 Y HA 0.070 4.620 4.550 0.000 0.000 0.292 254 Y C 2.526 178.649 175.900 0.371 0.000 1.130 254 Y CA 0.767 58.988 58.100 0.202 0.000 1.179 254 Y CB -0.112 38.371 38.460 0.039 0.000 0.998 254 Y HN 0.212 nan 8.280 nan 0.000 0.532 255 L N -1.101 120.432 121.223 0.517 0.000 2.072 255 L HA -0.178 4.162 4.340 0.000 0.000 0.205 255 L C 2.237 179.350 176.870 0.404 0.000 1.079 255 L CA 1.515 56.648 54.840 0.490 0.000 0.752 255 L CB -1.061 41.250 42.059 0.419 0.000 0.906 255 L HN 0.311 nan 8.230 nan 0.000 0.436 256 Y N -0.037 120.463 120.300 0.335 0.000 2.114 256 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 256 Y C 2.053 177.991 175.900 0.063 0.000 1.165 256 Y CA 2.219 60.482 58.100 0.272 0.000 1.148 256 Y CB -0.388 38.225 38.460 0.256 0.000 0.972 256 Y HN 0.209 nan 8.280 nan 0.000 0.504 257 L N -0.607 120.570 121.223 -0.077 0.000 2.341 257 L HA 0.023 4.363 4.340 0.000 0.000 0.214 257 L C 2.635 179.423 176.870 -0.136 0.000 1.115 257 L CA 0.693 55.408 54.840 -0.207 0.000 0.820 257 L CB -0.653 41.379 42.059 -0.045 0.000 0.944 257 L HN 0.304 nan 8.230 nan 0.000 0.452 258 A N -0.281 122.512 122.820 -0.044 0.000 1.970 258 A HA -0.025 4.295 4.320 0.000 0.000 0.216 258 A C 1.650 179.122 177.584 -0.187 0.000 1.170 258 A CA 1.047 53.013 52.037 -0.118 0.000 0.645 258 A CB -0.265 18.572 19.000 -0.271 0.000 0.816 258 A HN 0.444 nan 8.150 nan 0.000 0.447 259 S N -0.743 114.843 115.700 -0.190 0.000 2.690 259 S HA 0.282 4.752 4.470 0.000 0.000 0.285 259 S C 0.314 174.752 174.600 -0.270 0.000 1.135 259 S CA -0.176 57.900 58.200 -0.206 0.000 1.020 259 S CB 0.206 63.310 63.200 -0.160 0.000 1.159 259 S HN 0.238 nan 8.310 nan 0.000 0.534 260 N N 0.435 118.986 118.700 -0.249 0.000 2.515 260 N HA 0.249 4.989 4.740 0.000 0.000 0.191 260 N C 1.265 176.586 175.510 -0.316 0.000 1.182 260 N CA 0.619 53.528 53.050 -0.236 0.000 0.879 260 N CB -0.398 37.994 38.487 -0.158 0.000 0.984 260 N HN 0.686 nan 8.380 nan 0.000 0.453 261 A N 0.133 122.640 122.820 -0.521 0.000 2.067 261 A HA -0.039 4.281 4.320 0.000 0.000 0.219 261 A C 1.305 178.648 177.584 -0.403 0.000 1.158 261 A CA 1.181 52.851 52.037 -0.611 0.000 0.661 261 A CB -0.116 18.182 19.000 -1.171 0.000 0.801 261 A HN 0.296 nan 8.150 nan 0.000 0.452 262 S N -1.495 113.909 115.700 -0.493 0.000 2.617 262 S HA 0.169 4.639 4.470 0.000 0.000 0.237 262 S C 0.769 175.238 174.600 -0.219 0.000 1.142 262 S CA 0.359 58.290 58.200 -0.448 0.000 1.167 262 S CB -0.541 62.083 63.200 -0.960 0.000 1.068 262 S HN 0.508 nan 8.310 nan 0.000 0.470 263 T N -1.913 112.569 114.554 -0.119 0.000 3.007 263 T HA 0.056 4.406 4.350 0.000 0.000 0.270 263 T C 0.796 175.536 174.700 0.066 0.000 1.107 263 T CA 0.567 62.638 62.100 -0.049 0.000 1.118 263 T CB -0.651 68.195 68.868 -0.038 0.000 0.889 263 T HN 0.523 nan 8.240 nan 0.000 0.506 264 F N 2.014 121.913 119.950 -0.085 0.000 2.641 264 F HA 0.325 4.852 4.527 0.000 0.000 0.302 264 F C -0.141 175.634 175.800 -0.042 0.000 1.098 264 F CA -0.542 57.427 58.000 -0.052 0.000 1.318 264 F CB 0.536 39.518 39.000 -0.030 0.000 1.035 264 F HN -0.018 nan 8.300 nan 0.000 0.551 265 T N 0.483 114.981 114.554 -0.093 0.000 2.853 265 T HA 0.314 4.664 4.350 0.000 0.000 0.317 265 T C -0.304 174.309 174.700 -0.144 0.000 1.059 265 T CA -0.170 61.855 62.100 -0.125 0.000 0.954 265 T CB 1.204 70.036 68.868 -0.060 0.000 0.994 265 T HN 0.050 nan 8.240 nan 0.000 0.479 266 T N 1.127 115.577 114.554 -0.175 0.000 2.868 266 T HA 0.570 4.920 4.350 0.000 0.000 0.306 266 T C 0.891 175.507 174.700 -0.140 0.000 1.224 266 T CA 0.614 62.630 62.100 -0.141 0.000 1.012 266 T CB 1.130 69.913 68.868 -0.142 0.000 1.221 266 T HN 0.871 nan 8.240 nan 0.000 0.499 267 G N 1.924 110.652 108.800 -0.120 0.000 2.155 267 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 267 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 267 G C 0.208 175.055 174.900 -0.088 0.000 0.983 267 G CA 0.809 45.841 45.100 -0.114 0.000 0.676 267 G HN 1.582 nan 8.290 nan 0.000 0.528 268 S N -0.896 114.760 115.700 -0.072 0.000 2.651 268 S HA 0.659 5.129 4.470 0.000 0.000 0.291 268 S C -0.776 173.802 174.600 -0.037 0.000 1.141 268 S CA -0.182 57.990 58.200 -0.046 0.000 1.027 268 S CB 2.687 65.872 63.200 -0.025 0.000 1.043 268 S HN 0.264 nan 8.310 nan 0.000 0.530 269 D N 0.895 121.277 120.400 -0.029 0.000 2.344 269 D HA 0.435 5.075 4.640 0.000 0.000 0.239 269 D C -1.147 175.139 176.300 -0.024 0.000 1.064 269 D CA -0.518 53.463 54.000 -0.031 0.000 0.829 269 D CB 1.588 42.370 40.800 -0.030 0.000 1.129 269 D HN 0.372 nan 8.370 nan 0.000 0.506 270 V N 4.796 124.691 119.914 -0.032 0.000 2.348 270 V HA 0.249 4.369 4.120 0.000 0.000 0.270 270 V C 0.057 176.124 176.094 -0.045 0.000 1.037 270 V CA -0.723 61.559 62.300 -0.031 0.000 0.872 270 V CB 1.355 33.166 31.823 -0.021 0.000 1.002 270 V HN 0.392 nan 8.190 nan 0.000 0.464 271 V N 7.350 127.245 119.914 -0.031 0.000 2.406 271 V HA 0.434 4.554 4.120 0.000 0.000 0.272 271 V C 0.065 176.149 176.094 -0.017 0.000 1.043 271 V CA -0.190 62.095 62.300 -0.026 0.000 0.915 271 V CB 1.258 33.074 31.823 -0.012 0.000 0.988 271 V HN 0.688 nan 8.190 nan 0.000 0.466 272 I N 5.512 126.072 120.570 -0.017 0.000 2.555 272 I HA 0.399 4.569 4.170 0.000 0.000 0.275 272 I C -0.235 175.887 176.117 0.009 0.000 1.082 272 I CA -0.090 61.212 61.300 0.002 0.000 1.167 272 I CB 1.124 39.131 38.000 0.011 0.000 1.312 272 I HN 0.751 nan 8.210 nan 0.000 0.493 273 D N 3.191 123.610 120.400 0.031 0.000 2.615 273 D HA 0.072 4.712 4.640 0.000 0.000 0.274 273 D C 1.015 177.394 176.300 0.131 0.000 1.512 273 D CA -0.056 53.977 54.000 0.055 0.000 0.803 273 D CB 0.363 41.182 40.800 0.032 0.000 1.182 273 D HN 0.517 nan 8.370 nan 0.000 0.473 274 G N 0.650 109.510 108.800 0.101 0.000 2.361 274 G HA2 -0.030 3.930 3.960 0.000 0.000 0.294 274 G HA3 -0.030 3.930 3.960 0.000 0.000 0.294 274 G C 1.277 176.248 174.900 0.118 0.000 1.004 274 G CA 0.964 46.128 45.100 0.106 0.000 0.870 274 G HN 1.510 nan 8.290 nan 0.000 0.510 275 G N -2.172 106.695 108.800 0.112 0.000 2.175 275 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 275 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 275 G C 0.912 175.887 174.900 0.126 0.000 0.982 275 G CA 1.052 46.208 45.100 0.092 0.000 0.641 275 G HN 1.281 nan 8.290 nan 0.000 0.527 276 Y N 1.968 122.302 120.300 0.057 0.000 2.207 276 Y HA 0.053 4.603 4.550 0.000 0.000 0.287 276 Y C 1.909 177.839 175.900 0.050 0.000 1.156 276 Y CA 2.266 60.410 58.100 0.074 0.000 1.182 276 Y CB 0.009 38.534 38.460 0.108 0.000 0.979 276 Y HN 0.240 nan 8.280 nan 0.000 0.521 277 T N 2.473 117.186 114.554 0.265 0.000 2.761 277 T HA 0.457 4.807 4.350 0.000 0.000 0.296 277 T C -0.614 174.137 174.700 0.085 0.000 0.934 277 T CA 0.272 62.468 62.100 0.161 0.000 1.091 277 T CB -0.208 68.719 68.868 0.099 0.000 0.896 277 T HN 0.439 nan 8.240 nan 0.000 0.515 278 C N 2.973 122.309 119.300 0.061 0.000 3.099 278 C HA 0.640 5.100 4.460 0.000 0.000 0.357 278 C C -2.463 172.539 174.990 0.019 0.000 1.171 278 C CA -1.772 57.265 59.018 0.031 0.000 1.129 278 C CB -0.755 26.997 27.740 0.021 0.000 1.420 278 C HN 0.761 nan 8.230 nan 0.000 0.510 279 P HA 0.000 nan 4.420 nan 0.000 0.216 279 P CA 0.000 63.103 63.100 0.006 0.000 0.800 279 P CB 0.000 31.702 31.700 0.004 0.000 0.726