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 1qrd_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVRRALIVLA HAERTSFNYA MKEAAVEALK KKGWEVVESD LYAMNFNPLI DATA SEQUENCE SRNDITGEPK DSENFQYPVE SSLAYKEGRL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLYWFGVPA ILKGWFERVL VAGFAYTYAT MYDKGPFQNK KTLLSITTGG DATA SEQUENCE SGSMYSLQGV HGDMNVILWP IQSGILRFCG FQVLEPQLVY SIGHTPPDAR DATA SEQUENCE VQVLEGWKKR LETVWEESPL YFAPSSLFDL NFQAGFLLKK EVQEEQKKNK DATA SEQUENCE FGLSVGHHLG KSIPADNQIK ARK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.446 177.584 -0.230 0.000 1.274 1 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 1 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 2 V N -1.963 117.632 119.914 -0.532 0.000 3.399 2 V HA 0.362 4.518 4.120 0.060 0.000 0.357 2 V C 0.465 175.739 176.094 -1.368 0.000 1.480 2 V CA 0.677 62.281 62.300 -1.161 0.000 1.263 2 V CB -0.194 30.833 31.823 -1.326 0.000 1.103 2 V HN 1.116 nan 8.190 nan 0.000 0.533 3 R N -0.012 119.954 120.500 -0.890 0.000 2.397 3 R HA 0.480 4.856 4.340 0.060 0.000 0.241 3 R C 0.811 176.872 176.300 -0.398 0.000 0.914 3 R CA -0.091 55.463 56.100 -0.910 0.000 1.071 3 R CB -0.128 29.847 30.300 -0.542 0.000 1.116 3 R HN 0.508 nan 8.270 nan 0.000 0.524 4 R N 0.638 121.094 120.500 -0.072 0.000 2.534 4 R HA 0.756 5.132 4.340 0.060 0.000 0.301 4 R C -1.426 175.081 176.300 0.346 0.000 0.961 4 R CA -0.596 55.607 56.100 0.173 0.000 0.871 4 R CB 1.740 32.072 30.300 0.054 0.000 1.170 4 R HN 0.261 nan 8.270 nan 0.000 0.446 5 A N 3.847 126.826 122.820 0.265 0.000 2.401 5 A HA 0.634 4.990 4.320 0.060 0.000 0.310 5 A C -1.791 175.774 177.584 -0.030 0.000 1.075 5 A CA -0.678 51.389 52.037 0.050 0.000 0.746 5 A CB 1.601 20.465 19.000 -0.228 0.000 1.277 5 A HN 0.558 nan 8.150 nan 0.000 0.425 6 L N 2.222 123.393 121.223 -0.086 0.000 2.362 6 L HA 0.794 5.170 4.340 0.060 0.000 0.275 6 L C -1.368 175.365 176.870 -0.228 0.000 0.998 6 L CA -0.260 54.506 54.840 -0.123 0.000 0.820 6 L CB 1.264 43.272 42.059 -0.086 0.000 1.270 6 L HN 0.577 nan 8.230 nan 0.000 0.415 7 I N 5.594 126.025 120.570 -0.232 0.000 2.389 7 I HA 0.459 4.665 4.170 0.060 0.000 0.288 7 I C -0.866 175.066 176.117 -0.308 0.000 0.999 7 I CA -0.908 60.227 61.300 -0.274 0.000 1.129 7 I CB 1.988 39.867 38.000 -0.201 0.000 1.288 7 I HN 0.267 nan 8.210 nan 0.000 0.444 8 V N 6.867 126.527 119.914 -0.423 0.000 2.370 8 V HA 0.395 4.551 4.120 0.060 0.000 0.283 8 V C -0.286 175.645 176.094 -0.271 0.000 1.023 8 V CA -0.581 61.450 62.300 -0.447 0.000 0.857 8 V CB 1.712 33.085 31.823 -0.751 0.000 0.985 8 V HN 0.429 nan 8.190 nan 0.000 0.443 9 L N 4.864 125.980 121.223 -0.178 0.000 2.334 9 L HA 0.935 5.311 4.340 0.060 0.000 0.273 9 L C 0.164 177.034 176.870 -0.000 0.000 1.013 9 L CA -0.291 54.513 54.840 -0.060 0.000 0.816 9 L CB 1.882 43.917 42.059 -0.039 0.000 1.278 9 L HN 0.663 nan 8.230 nan 0.000 0.431 10 A N 3.752 126.622 122.820 0.085 0.000 3.159 10 A HA 0.576 4.932 4.320 0.060 0.000 0.330 10 A C -1.091 176.615 177.584 0.202 0.000 1.032 10 A CA -0.297 51.826 52.037 0.144 0.000 0.841 10 A CB -0.523 18.505 19.000 0.047 0.000 1.093 10 A HN 0.749 nan 8.150 nan 0.000 0.478 11 H N 0.552 119.721 119.070 0.165 0.000 3.087 11 H HA 0.526 5.121 4.556 0.064 0.000 0.348 11 H C 0.467 175.685 175.328 -0.184 0.000 1.092 11 H CA 0.188 56.239 56.048 0.005 0.000 1.285 11 H CB 2.186 31.965 29.762 0.029 0.000 1.875 11 H HN 0.361 nan 8.280 nan 0.000 0.512 12 A N 3.901 126.443 122.820 -0.464 0.000 1.930 12 A HA 0.005 4.361 4.320 0.060 0.000 0.215 12 A C 0.598 178.116 177.584 -0.110 0.000 1.176 12 A CA 0.654 52.359 52.037 -0.553 0.000 0.632 12 A CB 0.059 18.575 19.000 -0.806 0.000 0.819 12 A HN 0.555 nan 8.150 nan 0.000 0.445 13 E N 0.240 120.492 120.200 0.086 0.000 2.290 13 E HA 0.229 4.615 4.350 0.060 0.000 0.277 13 E C 0.327 176.822 176.600 -0.176 0.000 1.035 13 E CA -0.253 56.123 56.400 -0.041 0.000 0.873 13 E CB 0.861 30.549 29.700 -0.020 0.000 1.029 13 E HN 0.161 nan 8.360 nan 0.000 0.419 14 R N 0.527 120.837 120.500 -0.318 0.000 2.276 14 R HA -0.035 4.341 4.340 0.060 0.000 0.203 14 R C 1.733 177.756 176.300 -0.461 0.000 1.017 14 R CA 0.781 56.453 56.100 -0.713 0.000 1.010 14 R CB -0.536 29.299 30.300 -0.776 0.000 0.900 14 R HN 0.509 nan 8.270 nan 0.000 0.469 15 T N -2.448 111.961 114.554 -0.241 0.000 3.169 15 T HA 0.110 4.496 4.350 0.060 0.000 0.250 15 T C 0.724 175.361 174.700 -0.105 0.000 1.111 15 T CA -0.064 61.952 62.100 -0.140 0.000 1.010 15 T CB -0.231 68.582 68.868 -0.092 0.000 0.984 15 T HN 0.115 nan 8.240 nan 0.000 0.537 16 S N 0.078 115.678 115.700 -0.167 0.000 2.617 16 S HA 0.425 4.930 4.470 0.060 0.000 0.269 16 S C 0.635 175.212 174.600 -0.038 0.000 1.292 16 S CA -0.871 57.204 58.200 -0.208 0.000 1.010 16 S CB 0.537 63.313 63.200 -0.707 0.000 0.944 16 S HN 0.131 nan 8.310 nan 0.000 0.536 17 F N 1.906 121.770 119.950 -0.143 0.000 2.216 17 F HA -0.055 4.505 4.527 0.057 0.000 0.300 17 F C 2.236 177.976 175.800 -0.100 0.000 1.085 17 F CA 1.537 59.480 58.000 -0.094 0.000 1.326 17 F CB -0.493 38.450 39.000 -0.094 0.000 1.027 17 F HN 0.675 nan 8.300 nan 0.000 0.497 18 N N -0.771 117.931 118.700 0.004 0.000 2.149 18 N HA -0.283 4.493 4.740 0.060 0.000 0.188 18 N C 1.861 177.321 175.510 -0.085 0.000 1.019 18 N CA 1.616 54.633 53.050 -0.055 0.000 0.857 18 N CB -0.596 37.915 38.487 0.040 0.000 0.997 18 N HN 0.397 nan 8.380 nan 0.000 0.426 19 Y N 1.514 121.707 120.300 -0.177 0.000 2.242 19 Y HA -0.082 4.503 4.550 0.058 0.000 0.291 19 Y C 2.354 178.154 175.900 -0.167 0.000 1.137 19 Y CA 1.326 59.343 58.100 -0.138 0.000 1.181 19 Y CB -0.221 38.164 38.460 -0.124 0.000 0.989 19 Y HN 0.044 nan 8.280 nan 0.000 0.527 20 A N 0.035 122.790 122.820 -0.110 0.000 1.898 20 A HA -0.183 4.173 4.320 0.060 0.000 0.216 20 A C 2.168 179.557 177.584 -0.326 0.000 1.181 20 A CA 1.813 53.706 52.037 -0.239 0.000 0.620 20 A CB -0.620 18.148 19.000 -0.386 0.000 0.819 20 A HN 0.436 nan 8.150 nan 0.000 0.442 21 M N -0.157 119.181 119.600 -0.436 0.000 2.108 21 M HA -0.156 4.360 4.480 0.060 0.000 0.261 21 M C 2.142 178.431 176.300 -0.019 0.000 1.066 21 M CA 1.885 57.034 55.300 -0.252 0.000 1.107 21 M CB -1.126 31.242 32.600 -0.386 0.000 1.356 21 M HN 0.511 nan 8.290 nan 0.000 0.406 22 K N 0.370 120.680 120.400 -0.149 0.000 2.026 22 K HA -0.176 4.180 4.320 0.060 0.000 0.208 22 K C 1.797 178.277 176.600 -0.200 0.000 1.048 22 K CA 1.242 57.429 56.287 -0.166 0.000 0.929 22 K CB 0.032 32.350 32.500 -0.303 0.000 0.713 22 K HN 0.261 nan 8.250 nan 0.000 0.439 23 E N 0.211 120.245 120.200 -0.275 0.000 2.077 23 E HA -0.168 4.218 4.350 0.060 0.000 0.193 23 E C 1.910 178.430 176.600 -0.134 0.000 0.989 23 E CA 1.120 57.393 56.400 -0.211 0.000 0.800 23 E CB -0.166 29.422 29.700 -0.186 0.000 0.746 23 E HN 0.411 nan 8.360 nan 0.000 0.452 24 A N 1.285 124.047 122.820 -0.096 0.000 1.972 24 A HA -0.055 4.301 4.320 0.060 0.000 0.219 24 A C 2.363 179.834 177.584 -0.189 0.000 1.169 24 A CA 1.792 53.773 52.037 -0.094 0.000 0.635 24 A CB -0.355 18.643 19.000 -0.004 0.000 0.810 24 A HN 0.262 nan 8.150 nan 0.000 0.446 25 A N -0.610 122.099 122.820 -0.184 0.000 1.929 25 A HA 0.106 4.462 4.320 0.060 0.000 0.216 25 A C 2.158 179.569 177.584 -0.288 0.000 1.176 25 A CA 1.420 53.248 52.037 -0.350 0.000 0.628 25 A CB -0.762 18.091 19.000 -0.244 0.000 0.816 25 A HN 0.347 nan 8.150 nan 0.000 0.444 26 V N 0.268 120.060 119.914 -0.204 0.000 2.332 26 V HA -0.292 3.864 4.120 0.060 0.000 0.248 26 V C 2.509 178.514 176.094 -0.149 0.000 1.055 26 V CA 2.377 64.575 62.300 -0.171 0.000 1.038 26 V CB -0.705 31.034 31.823 -0.140 0.000 0.651 26 V HN 0.749 nan 8.190 nan 0.000 0.450 27 E N 0.254 120.369 120.200 -0.142 0.000 2.015 27 E HA -0.218 4.168 4.350 0.060 0.000 0.191 27 E C 2.311 178.835 176.600 -0.127 0.000 0.991 27 E CA 1.377 57.709 56.400 -0.113 0.000 0.802 27 E CB -0.240 29.399 29.700 -0.101 0.000 0.759 27 E HN 0.525 nan 8.360 nan 0.000 0.447 28 A N 0.880 123.589 122.820 -0.186 0.000 1.908 28 A HA -0.183 4.173 4.320 0.060 0.000 0.218 28 A C 2.086 179.561 177.584 -0.181 0.000 1.181 28 A CA 1.223 53.141 52.037 -0.199 0.000 0.627 28 A CB -0.528 18.285 19.000 -0.310 0.000 0.818 28 A HN 0.300 nan 8.150 nan 0.000 0.445 29 L N -0.646 120.430 121.223 -0.244 0.000 2.156 29 L HA 0.001 4.377 4.340 0.060 0.000 0.208 29 L C 2.261 179.133 176.870 0.004 0.000 1.095 29 L CA 1.713 56.405 54.840 -0.247 0.000 0.770 29 L CB -0.606 41.156 42.059 -0.495 0.000 0.914 29 L HN 0.344 nan 8.230 nan 0.000 0.439 30 K N -0.738 119.646 120.400 -0.027 0.000 2.167 30 K HA -0.100 4.256 4.320 0.060 0.000 0.203 30 K C 1.949 178.562 176.600 0.020 0.000 1.052 30 K CA 0.732 57.030 56.287 0.019 0.000 0.956 30 K CB 0.090 32.581 32.500 -0.016 0.000 0.735 30 K HN 0.188 nan 8.250 nan 0.000 0.451 31 K N 0.464 120.862 120.400 -0.004 0.000 2.283 31 K HA -0.054 4.302 4.320 0.060 0.000 0.202 31 K C 1.378 177.993 176.600 0.025 0.000 1.048 31 K CA 0.791 57.078 56.287 -0.000 0.000 0.948 31 K CB 0.234 32.722 32.500 -0.019 0.000 0.742 31 K HN -0.076 nan 8.250 nan 0.000 0.458 32 K N -0.559 119.883 120.400 0.070 0.000 2.444 32 K HA 0.058 4.414 4.320 0.060 0.000 0.193 32 K C 0.982 177.635 176.600 0.089 0.000 1.024 32 K CA 0.723 57.073 56.287 0.106 0.000 1.077 32 K CB 1.057 33.679 32.500 0.203 0.000 0.833 32 K HN 0.376 nan 8.250 nan 0.000 0.517 33 G N 0.633 109.476 108.800 0.071 0.000 2.179 33 G HA2 -0.196 3.800 3.960 0.060 0.000 0.220 33 G HA3 -0.196 3.800 3.960 0.060 0.000 0.220 33 G C -0.295 174.588 174.900 -0.028 0.000 0.990 33 G CA -0.339 44.753 45.100 -0.013 0.000 0.646 33 G HN 0.150 nan 8.290 nan 0.000 0.517 34 W N 1.332 122.573 121.300 -0.097 0.000 2.126 34 W HA 0.602 5.299 4.660 0.062 0.000 0.346 34 W C 0.751 177.215 176.519 -0.092 0.000 1.279 34 W CA -0.260 57.019 57.345 -0.110 0.000 1.259 34 W CB 0.440 29.827 29.460 -0.122 0.000 1.133 34 W HN 0.139 nan 8.180 nan 0.000 0.592 35 E N 0.946 121.244 120.200 0.163 0.000 2.109 35 E HA 0.343 4.729 4.350 0.060 0.000 0.278 35 E C -1.028 175.636 176.600 0.106 0.000 0.954 35 E CA -0.622 55.829 56.400 0.085 0.000 0.779 35 E CB 1.186 30.908 29.700 0.036 0.000 1.093 35 E HN 0.039 nan 8.360 nan 0.000 0.401 36 V N 4.096 124.039 119.914 0.048 0.000 2.394 36 V HA 0.310 4.466 4.120 0.060 0.000 0.282 36 V C 0.000 176.084 176.094 -0.017 0.000 1.031 36 V CA -0.723 61.575 62.300 -0.003 0.000 0.881 36 V CB 1.440 33.231 31.823 -0.053 0.000 0.982 36 V HN 0.405 nan 8.190 nan 0.000 0.451 37 V N 4.484 124.382 119.914 -0.027 0.000 2.715 37 V HA 0.560 4.716 4.120 0.060 0.000 0.310 37 V C -0.228 175.832 176.094 -0.057 0.000 1.054 37 V CA -0.665 61.621 62.300 -0.024 0.000 0.928 37 V CB 2.261 34.085 31.823 0.002 0.000 1.007 37 V HN 0.975 nan 8.190 nan 0.000 0.437 38 E N 1.201 121.369 120.200 -0.054 0.000 2.277 38 E HA 0.648 5.034 4.350 0.060 0.000 0.266 38 E C -1.289 175.267 176.600 -0.073 0.000 0.901 38 E CA -0.709 55.640 56.400 -0.086 0.000 0.782 38 E CB 2.197 31.849 29.700 -0.081 0.000 1.228 38 E HN 0.504 nan 8.360 nan 0.000 0.424 39 S N 1.583 117.209 115.700 -0.123 0.000 2.395 39 S HA 0.090 4.595 4.470 0.060 0.000 0.207 39 S C -1.183 173.334 174.600 -0.137 0.000 1.454 39 S CA -0.650 57.474 58.200 -0.126 0.000 1.211 39 S CB 0.344 63.420 63.200 -0.206 0.000 1.093 39 S HN 0.432 nan 8.310 nan 0.000 0.472 40 D N 3.534 123.906 120.400 -0.048 0.000 2.483 40 D HA 0.207 4.883 4.640 0.060 0.000 0.220 40 D C 1.269 177.601 176.300 0.054 0.000 1.173 40 D CA -0.338 53.669 54.000 0.011 0.000 0.964 40 D CB 0.131 40.971 40.800 0.067 0.000 1.046 40 D HN 0.382 nan 8.370 nan 0.000 0.517 41 L N 2.681 123.905 121.223 0.001 0.000 1.997 41 L HA -0.285 4.091 4.340 0.060 0.000 0.216 41 L C 1.742 178.692 176.870 0.133 0.000 1.074 41 L CA 1.380 56.225 54.840 0.009 0.000 0.763 41 L CB -0.587 41.407 42.059 -0.110 0.000 0.890 41 L HN 0.451 nan 8.230 nan 0.000 0.434 42 Y N -0.351 120.000 120.300 0.086 0.000 2.242 42 Y HA -0.181 4.403 4.550 0.057 0.000 0.291 42 Y C 2.574 178.533 175.900 0.098 0.000 1.137 42 Y CA 1.142 59.304 58.100 0.102 0.000 1.181 42 Y CB -0.392 38.125 38.460 0.095 0.000 0.989 42 Y HN 0.144 nan 8.280 nan 0.000 0.527 43 A N -0.626 122.349 122.820 0.258 0.000 2.172 43 A HA -0.110 4.246 4.320 0.060 0.000 0.216 43 A C 1.835 179.509 177.584 0.150 0.000 1.154 43 A CA 1.124 53.266 52.037 0.176 0.000 0.701 43 A CB -0.697 18.390 19.000 0.145 0.000 0.789 43 A HN 0.483 nan 8.150 nan 0.000 0.465 44 M N -0.590 119.106 119.600 0.160 0.000 2.431 44 M HA 0.123 4.638 4.480 0.060 0.000 0.237 44 M C -0.140 176.261 176.300 0.168 0.000 1.130 44 M CA -0.210 55.185 55.300 0.158 0.000 1.002 44 M CB 0.044 32.754 32.600 0.184 0.000 1.524 44 M HN 0.266 nan 8.290 nan 0.000 0.482 45 N N 1.171 119.962 118.700 0.151 0.000 2.714 45 N HA -0.214 4.562 4.740 0.060 0.000 0.252 45 N C -0.831 174.742 175.510 0.105 0.000 1.014 45 N CA 0.718 53.833 53.050 0.108 0.000 0.735 45 N CB -1.486 37.045 38.487 0.074 0.000 0.924 45 N HN 0.344 nan 8.380 nan 0.000 0.540 46 F N 1.660 121.604 119.950 -0.010 0.000 2.467 46 F HA 0.142 4.701 4.527 0.052 0.000 0.362 46 F C 1.135 176.918 175.800 -0.028 0.000 1.090 46 F CA -0.730 57.272 58.000 0.004 0.000 1.202 46 F CB 0.387 39.411 39.000 0.040 0.000 1.113 46 F HN 0.104 nan 8.300 nan 0.000 0.541 47 N N 8.114 126.415 118.700 -0.665 0.000 2.420 47 N HA 0.140 4.916 4.740 0.060 0.000 0.262 47 N C -1.923 173.237 175.510 -0.584 0.000 1.144 47 N CA -1.370 51.372 53.050 -0.514 0.000 0.952 47 N CB 0.957 39.193 38.487 -0.419 0.000 1.081 47 N HN 0.392 nan 8.380 nan 0.000 0.480 48 P HA 0.088 nan 4.420 nan 0.000 0.255 48 P C -0.221 177.050 177.300 -0.049 0.000 1.248 48 P CA 0.311 63.391 63.100 -0.032 0.000 0.807 48 P CB 0.484 32.205 31.700 0.034 0.000 1.150 49 L N 1.065 122.229 121.223 -0.098 0.000 2.282 49 L HA 0.420 4.796 4.340 0.060 0.000 0.288 49 L C 0.837 177.650 176.870 -0.096 0.000 1.033 49 L CA -1.042 53.749 54.840 -0.083 0.000 0.807 49 L CB 1.882 43.896 42.059 -0.075 0.000 1.209 49 L HN -0.104 nan 8.230 nan 0.000 0.423 50 I N 3.338 123.836 120.570 -0.120 0.000 2.575 50 I HA 0.276 4.482 4.170 0.060 0.000 0.285 50 I C 0.306 176.353 176.117 -0.117 0.000 1.085 50 I CA 0.619 61.807 61.300 -0.187 0.000 1.403 50 I CB 1.063 38.830 38.000 -0.388 0.000 1.409 50 I HN 0.892 nan 8.210 nan 0.000 0.557 51 S N 6.048 121.765 115.700 0.028 0.000 2.636 51 S HA 0.299 4.805 4.470 0.060 0.000 0.266 51 S C 0.494 175.174 174.600 0.133 0.000 1.147 51 S CA -0.861 57.365 58.200 0.043 0.000 0.815 51 S CB 1.187 64.364 63.200 -0.039 0.000 1.119 51 S HN 0.804 nan 8.310 nan 0.000 0.470 52 R N 0.949 121.331 120.500 -0.197 0.000 2.193 52 R HA -0.044 4.332 4.340 0.060 0.000 0.229 52 R C 0.298 176.498 176.300 -0.167 0.000 1.110 52 R CA 1.468 57.260 56.100 -0.514 0.000 0.988 52 R CB -1.070 28.538 30.300 -1.152 0.000 0.871 52 R HN 0.555 nan 8.270 nan 0.000 0.458 53 N N 1.379 120.022 118.700 -0.095 0.000 2.626 53 N HA -0.072 4.704 4.740 0.060 0.000 0.193 53 N C 0.048 175.560 175.510 0.004 0.000 1.213 53 N CA 0.696 53.719 53.050 -0.045 0.000 0.914 53 N CB -0.018 38.438 38.487 -0.051 0.000 0.994 53 N HN 0.317 nan 8.380 nan 0.000 0.447 54 D N -0.056 120.382 120.400 0.063 0.000 2.347 54 D HA 0.089 4.765 4.640 0.060 0.000 0.213 54 D C 0.224 176.552 176.300 0.047 0.000 0.985 54 D CA 0.301 54.347 54.000 0.077 0.000 0.879 54 D CB 0.562 41.475 40.800 0.188 0.000 0.919 54 D HN 0.209 nan 8.370 nan 0.000 0.526 55 I N 0.221 120.817 120.570 0.043 0.000 2.460 55 I HA 0.149 4.355 4.170 0.060 0.000 0.298 55 I C 0.332 176.460 176.117 0.020 0.000 0.989 55 I CA -0.166 61.154 61.300 0.034 0.000 1.173 55 I CB 2.113 40.163 38.000 0.084 0.000 1.338 55 I HN -0.358 nan 8.210 nan 0.000 0.456 56 T N 4.106 118.665 114.554 0.010 0.000 2.895 56 T HA 0.679 5.065 4.350 0.060 0.000 0.283 56 T C 0.567 175.269 174.700 0.005 0.000 1.014 56 T CA 0.270 62.371 62.100 0.002 0.000 1.037 56 T CB 1.549 70.414 68.868 -0.005 0.000 1.006 56 T HN 1.050 nan 8.240 nan 0.000 0.468 57 G N 3.318 112.120 108.800 0.003 0.000 2.588 57 G HA2 -0.221 3.775 3.960 0.060 0.000 0.273 57 G HA3 -0.221 3.775 3.960 0.060 0.000 0.273 57 G C -0.402 174.507 174.900 0.015 0.000 1.211 57 G CA 0.051 45.154 45.100 0.004 0.000 0.958 57 G HN 0.971 nan 8.290 nan 0.000 0.543 58 E N 2.415 122.624 120.200 0.014 0.000 2.003 58 E HA 0.535 4.921 4.350 0.060 0.000 0.279 58 E C -2.658 173.967 176.600 0.041 0.000 1.132 58 E CA -1.609 54.803 56.400 0.021 0.000 0.888 58 E CB 0.809 30.511 29.700 0.004 0.000 1.056 58 E HN 0.389 nan 8.360 nan 0.000 0.399 59 P HA -0.008 nan 4.420 nan 0.000 0.276 59 P C 0.357 177.682 177.300 0.043 0.000 1.253 59 P CA -0.381 62.791 63.100 0.121 0.000 0.766 59 P CB 1.277 33.133 31.700 0.261 0.000 0.845 60 K N 2.576 122.967 120.400 -0.014 0.000 2.160 60 K HA -0.205 4.150 4.320 0.060 0.000 0.206 60 K C 0.081 176.670 176.600 -0.019 0.000 1.047 60 K CA 1.643 57.912 56.287 -0.031 0.000 0.930 60 K CB 0.048 32.508 32.500 -0.067 0.000 0.720 60 K HN 0.325 nan 8.250 nan 0.000 0.450 61 D N -0.333 120.058 120.400 -0.014 0.000 2.586 61 D HA 0.177 4.853 4.640 0.060 0.000 0.254 61 D C -0.313 176.042 176.300 0.091 0.000 1.248 61 D CA -0.218 53.791 54.000 0.016 0.000 0.843 61 D CB 0.956 41.746 40.800 -0.018 0.000 1.332 61 D HN 0.020 nan 8.370 nan 0.000 0.523 62 S N 0.879 116.660 115.700 0.136 0.000 2.423 62 S HA -0.175 4.331 4.470 0.060 0.000 0.238 62 S C 1.676 176.357 174.600 0.136 0.000 1.028 62 S CA 0.921 59.229 58.200 0.181 0.000 1.000 62 S CB 0.124 63.389 63.200 0.107 0.000 0.797 62 S HN 0.495 nan 8.310 nan 0.000 0.487 63 E N 1.270 121.522 120.200 0.086 0.000 2.077 63 E HA -0.064 4.322 4.350 0.060 0.000 0.193 63 E C 0.915 177.563 176.600 0.081 0.000 0.989 63 E CA 0.856 57.295 56.400 0.066 0.000 0.800 63 E CB -0.332 29.393 29.700 0.041 0.000 0.746 63 E HN 0.575 nan 8.360 nan 0.000 0.452 64 N N -0.249 118.503 118.700 0.085 0.000 2.750 64 N HA 0.046 4.822 4.740 0.060 0.000 0.253 64 N C -1.661 173.903 175.510 0.089 0.000 1.408 64 N CA -0.320 52.779 53.050 0.081 0.000 0.780 64 N CB -0.098 38.412 38.487 0.039 0.000 1.191 64 N HN -0.157 nan 8.380 nan 0.000 0.511 65 F N 1.855 121.818 119.950 0.022 0.000 2.506 65 F HA 0.298 4.859 4.527 0.057 0.000 0.371 65 F C 0.044 175.873 175.800 0.047 0.000 1.078 65 F CA 0.308 58.324 58.000 0.027 0.000 1.195 65 F CB 0.606 39.627 39.000 0.034 0.000 1.099 65 F HN 0.367 nan 8.300 nan 0.000 0.548 66 Q N 6.121 125.679 119.800 -0.403 0.000 2.320 66 Q HA 0.072 4.448 4.340 0.060 0.000 0.268 66 Q C -0.035 175.812 176.000 -0.255 0.000 1.023 66 Q CA -0.633 55.077 55.803 -0.155 0.000 0.744 66 Q CB 1.528 30.210 28.738 -0.094 0.000 1.246 66 Q HN 0.898 nan 8.270 nan 0.000 0.462 67 Y N 4.836 125.091 120.300 -0.075 0.000 2.165 67 Y HA -0.181 4.410 4.550 0.069 0.000 0.286 67 Y C -0.935 174.940 175.900 -0.041 0.000 1.155 67 Y CA 2.124 60.226 58.100 0.003 0.000 1.164 67 Y CB -0.281 38.270 38.460 0.153 0.000 0.978 67 Y HN 0.608 nan 8.280 nan 0.000 0.513 68 P HA -0.164 nan 4.420 nan 0.000 0.217 68 P C 1.785 179.026 177.300 -0.099 0.000 1.150 68 P CA 1.747 64.883 63.100 0.061 0.000 0.832 68 P CB 0.037 31.823 31.700 0.145 0.000 0.787 69 V N 0.408 120.244 119.914 -0.129 0.000 2.244 69 V HA -0.212 3.944 4.120 0.060 0.000 0.244 69 V C 2.396 178.352 176.094 -0.230 0.000 1.042 69 V CA 1.816 64.020 62.300 -0.160 0.000 1.006 69 V CB -1.102 30.630 31.823 -0.151 0.000 0.641 69 V HN 0.107 nan 8.190 nan 0.000 0.446 70 E N 1.027 121.002 120.200 -0.375 0.000 2.077 70 E HA -0.168 4.218 4.350 0.060 0.000 0.193 70 E C 2.468 178.887 176.600 -0.302 0.000 0.989 70 E CA 1.810 57.965 56.400 -0.408 0.000 0.800 70 E CB -0.461 28.783 29.700 -0.759 0.000 0.746 70 E HN 0.762 nan 8.360 nan 0.000 0.452 71 S N 0.776 116.245 115.700 -0.385 0.000 2.428 71 S HA -0.075 4.431 4.470 0.060 0.000 0.230 71 S C 2.202 176.732 174.600 -0.117 0.000 1.014 71 S CA 1.111 59.146 58.200 -0.275 0.000 0.957 71 S CB -0.230 62.748 63.200 -0.369 0.000 0.784 71 S HN 0.209 nan 8.310 nan 0.000 0.499 72 S N 2.734 118.362 115.700 -0.121 0.000 2.371 72 S HA 0.084 4.590 4.470 0.060 0.000 0.224 72 S C 1.794 176.393 174.600 -0.001 0.000 1.029 72 S CA 0.547 58.717 58.200 -0.051 0.000 0.978 72 S CB -0.669 62.462 63.200 -0.115 0.000 0.833 72 S HN 0.274 nan 8.310 nan 0.000 0.466 73 L N 2.451 123.639 121.223 -0.059 0.000 1.989 73 L HA -0.029 4.347 4.340 0.060 0.000 0.211 73 L C 3.077 179.924 176.870 -0.040 0.000 1.071 73 L CA 2.028 56.837 54.840 -0.053 0.000 0.749 73 L CB -2.062 39.952 42.059 -0.074 0.000 0.890 73 L HN 0.435 nan 8.230 nan 0.000 0.431 74 A N -1.304 121.489 122.820 -0.045 0.000 1.948 74 A HA -0.316 4.040 4.320 0.060 0.000 0.220 74 A C 2.284 179.862 177.584 -0.009 0.000 1.177 74 A CA 1.937 53.955 52.037 -0.031 0.000 0.636 74 A CB -1.023 17.958 19.000 -0.031 0.000 0.815 74 A HN 0.512 nan 8.150 nan 0.000 0.449 75 Y N 0.958 121.205 120.300 -0.088 0.000 2.114 75 Y HA -0.231 4.357 4.550 0.063 0.000 0.284 75 Y C 2.211 178.074 175.900 -0.063 0.000 1.143 75 Y CA 2.339 60.390 58.100 -0.082 0.000 1.135 75 Y CB -0.422 37.991 38.460 -0.078 0.000 0.980 75 Y HN 0.331 nan 8.280 nan 0.000 0.499 76 K N 0.120 120.393 120.400 -0.213 0.000 2.063 76 K HA -0.205 4.151 4.320 0.060 0.000 0.208 76 K C 1.818 178.287 176.600 -0.218 0.000 1.048 76 K CA 2.078 58.218 56.287 -0.244 0.000 0.928 76 K CB -0.264 32.185 32.500 -0.084 0.000 0.713 76 K HN 0.459 nan 8.250 nan 0.000 0.442 77 E N -0.251 119.862 120.200 -0.145 0.000 2.502 77 E HA 0.019 4.405 4.350 0.060 0.000 0.194 77 E C 0.401 176.931 176.600 -0.117 0.000 1.062 77 E CA 0.224 56.557 56.400 -0.111 0.000 0.867 77 E CB 0.289 29.946 29.700 -0.072 0.000 0.888 77 E HN 0.489 nan 8.360 nan 0.000 0.510 78 G N 2.265 110.971 108.800 -0.155 0.000 2.256 78 G HA2 -0.321 3.675 3.960 0.060 0.000 0.272 78 G HA3 -0.321 3.675 3.960 0.060 0.000 0.272 78 G C 0.423 175.281 174.900 -0.071 0.000 1.076 78 G CA 0.117 45.142 45.100 -0.124 0.000 0.882 78 G HN 0.247 nan 8.290 nan 0.000 0.497 79 R N -1.043 119.425 120.500 -0.054 0.000 2.577 79 R HA 0.336 4.712 4.340 0.060 0.000 0.344 79 R C 0.830 177.121 176.300 -0.014 0.000 1.037 79 R CA -0.357 55.725 56.100 -0.030 0.000 1.102 79 R CB 0.554 30.838 30.300 -0.027 0.000 1.313 79 R HN 0.407 nan 8.270 nan 0.000 0.561 80 L N 0.879 122.096 121.223 -0.010 0.000 2.375 80 L HA 0.203 4.579 4.340 0.060 0.000 0.271 80 L C 0.832 177.704 176.870 0.002 0.000 1.107 80 L CA -0.265 54.578 54.840 0.005 0.000 0.806 80 L CB 1.538 43.609 42.059 0.020 0.000 1.146 80 L HN 0.031 nan 8.230 nan 0.000 0.447 81 S N 3.058 118.763 115.700 0.009 0.000 2.558 81 S HA 0.043 4.549 4.470 0.060 0.000 0.291 81 S C -1.247 173.358 174.600 0.009 0.000 1.306 81 S CA -0.976 57.227 58.200 0.005 0.000 1.056 81 S CB 0.628 63.831 63.200 0.005 0.000 0.836 81 S HN 0.458 nan 8.310 nan 0.000 0.504 82 P HA -0.088 nan 4.420 nan 0.000 0.221 82 P C 0.762 178.088 177.300 0.042 0.000 1.150 82 P CA 0.968 64.080 63.100 0.019 0.000 0.800 82 P CB -0.116 31.593 31.700 0.015 0.000 0.787 83 D N 0.327 120.758 120.400 0.052 0.000 2.183 83 D HA -0.127 4.549 4.640 0.060 0.000 0.203 83 D C 2.036 178.425 176.300 0.148 0.000 0.969 83 D CA 0.760 54.829 54.000 0.114 0.000 0.842 83 D CB -1.263 39.594 40.800 0.096 0.000 0.957 83 D HN 0.233 nan 8.370 nan 0.000 0.484 84 I N 0.369 120.988 120.570 0.082 0.000 2.353 84 I HA -0.190 4.016 4.170 0.060 0.000 0.248 84 I C 2.441 178.555 176.117 -0.005 0.000 1.119 84 I CA 0.481 61.811 61.300 0.050 0.000 1.417 84 I CB 0.017 38.029 38.000 0.020 0.000 1.078 84 I HN -0.094 nan 8.210 nan 0.000 0.421 85 V N 1.016 120.928 119.914 -0.003 0.000 2.358 85 V HA -0.260 3.896 4.120 0.060 0.000 0.246 85 V C 2.711 178.808 176.094 0.004 0.000 1.047 85 V CA 1.915 64.201 62.300 -0.024 0.000 1.035 85 V CB -0.919 30.897 31.823 -0.011 0.000 0.658 85 V HN 0.477 nan 8.190 nan 0.000 0.452 86 A N -0.468 122.378 122.820 0.043 0.000 1.902 86 A HA -0.194 4.162 4.320 0.060 0.000 0.217 86 A C 2.193 179.830 177.584 0.089 0.000 1.181 86 A CA 1.596 53.673 52.037 0.066 0.000 0.623 86 A CB -0.384 18.667 19.000 0.084 0.000 0.818 86 A HN 0.503 nan 8.150 nan 0.000 0.443 87 E N 0.022 120.284 120.200 0.103 0.000 2.150 87 E HA -0.173 4.213 4.350 0.060 0.000 0.193 87 E C 2.120 178.791 176.600 0.119 0.000 0.985 87 E CA 1.122 57.608 56.400 0.142 0.000 0.814 87 E CB -0.383 29.386 29.700 0.114 0.000 0.752 87 E HN 0.772 nan 8.360 nan 0.000 0.466 88 Q N 0.326 120.127 119.800 0.002 0.000 2.224 88 Q HA -0.068 4.308 4.340 0.060 0.000 0.203 88 Q C 2.036 178.094 176.000 0.098 0.000 0.970 88 Q CA 0.809 56.575 55.803 -0.062 0.000 0.865 88 Q CB 0.023 28.468 28.738 -0.488 0.000 0.922 88 Q HN 0.181 nan 8.270 nan 0.000 0.445 89 K N 0.815 121.265 120.400 0.082 0.000 2.057 89 K HA -0.106 4.250 4.320 0.060 0.000 0.206 89 K C 1.972 178.655 176.600 0.138 0.000 1.050 89 K CA 0.949 57.302 56.287 0.110 0.000 0.935 89 K CB 0.058 32.603 32.500 0.074 0.000 0.715 89 K HN 0.090 nan 8.250 nan 0.000 0.439 90 K N 1.008 121.492 120.400 0.140 0.000 2.026 90 K HA -0.112 4.244 4.320 0.060 0.000 0.208 90 K C 2.197 178.892 176.600 0.158 0.000 1.048 90 K CA 0.999 57.365 56.287 0.132 0.000 0.929 90 K CB -0.170 32.408 32.500 0.131 0.000 0.713 90 K HN 0.115 nan 8.250 nan 0.000 0.439 91 L N 1.131 122.492 121.223 0.230 0.000 1.994 91 L HA -0.227 4.149 4.340 0.060 0.000 0.208 91 L C 2.494 179.488 176.870 0.206 0.000 1.071 91 L CA 1.563 56.551 54.840 0.246 0.000 0.745 91 L CB -0.237 42.051 42.059 0.382 0.000 0.892 91 L HN 0.255 nan 8.230 nan 0.000 0.431 92 E N -0.373 120.003 120.200 0.294 0.000 2.209 92 E HA -0.217 4.169 4.350 0.060 0.000 0.196 92 E C 1.777 178.477 176.600 0.167 0.000 0.993 92 E CA 1.244 57.803 56.400 0.266 0.000 0.819 92 E CB 0.053 29.952 29.700 0.332 0.000 0.745 92 E HN 0.528 nan 8.360 nan 0.000 0.477 93 A N -0.004 122.898 122.820 0.137 0.000 2.195 93 A HA 0.439 4.795 4.320 0.060 0.000 0.210 93 A C 1.042 178.679 177.584 0.088 0.000 1.165 93 A CA 0.446 52.542 52.037 0.098 0.000 0.806 93 A CB 0.037 19.085 19.000 0.080 0.000 0.847 93 A HN 0.277 nan 8.150 nan 0.000 0.482 94 A N 0.111 122.991 122.820 0.101 0.000 2.363 94 A HA 0.446 4.802 4.320 0.060 0.000 0.270 94 A C 0.342 178.011 177.584 0.140 0.000 1.121 94 A CA -0.165 51.935 52.037 0.106 0.000 0.800 94 A CB 0.300 19.355 19.000 0.092 0.000 1.052 94 A HN 0.333 nan 8.150 nan 0.000 0.493 95 D N 0.559 121.063 120.400 0.173 0.000 2.324 95 D HA 0.083 4.759 4.640 0.060 0.000 0.212 95 D C -0.120 176.440 176.300 0.432 0.000 0.984 95 D CA 0.738 54.892 54.000 0.256 0.000 0.885 95 D CB 0.338 41.163 40.800 0.042 0.000 0.996 95 D HN 0.379 nan 8.370 nan 0.000 0.505 96 L N 1.151 122.580 121.223 0.343 0.000 2.365 96 L HA 0.399 4.775 4.340 0.060 0.000 0.273 96 L C -1.285 175.618 176.870 0.054 0.000 1.000 96 L CA -0.670 54.331 54.840 0.269 0.000 0.819 96 L CB 2.303 44.460 42.059 0.163 0.000 1.284 96 L HN -0.347 nan 8.230 nan 0.000 0.418 97 V N 6.110 126.001 119.914 -0.039 0.000 2.531 97 V HA 0.530 4.686 4.120 0.060 0.000 0.301 97 V C -0.258 175.622 176.094 -0.356 0.000 1.034 97 V CA -0.444 61.710 62.300 -0.243 0.000 0.865 97 V CB 1.702 33.356 31.823 -0.282 0.000 0.995 97 V HN 0.616 nan 8.190 nan 0.000 0.424 98 I N 4.542 124.853 120.570 -0.432 0.000 2.433 98 I HA 0.515 4.721 4.170 0.060 0.000 0.292 98 I C -1.146 174.674 176.117 -0.495 0.000 1.001 98 I CA -0.331 60.788 61.300 -0.301 0.000 1.119 98 I CB 1.847 39.772 38.000 -0.125 0.000 1.289 98 I HN 0.426 nan 8.210 nan 0.000 0.438 99 F N 4.225 124.150 119.950 -0.042 0.000 2.411 99 F HA 0.430 5.008 4.527 0.086 0.000 0.352 99 F C 0.205 176.026 175.800 0.036 0.000 1.123 99 F CA -0.639 57.350 58.000 -0.020 0.000 1.044 99 F CB 1.564 40.609 39.000 0.074 0.000 1.135 99 F HN 0.352 nan 8.300 nan 0.000 0.461 100 Q N 5.313 125.185 119.800 0.119 0.000 2.322 100 Q HA 0.683 5.059 4.340 0.060 0.000 0.265 100 Q C -1.538 174.532 176.000 0.116 0.000 0.985 100 Q CA -0.544 55.259 55.803 0.001 0.000 0.849 100 Q CB 1.172 29.866 28.738 -0.073 0.000 1.274 100 Q HN 0.511 nan 8.270 nan 0.000 0.449 101 F N 1.575 121.469 119.950 -0.093 0.000 2.719 101 F HA 0.795 5.383 4.527 0.101 0.000 0.309 101 F C -2.973 172.737 175.800 -0.150 0.000 1.138 101 F CA -2.327 55.603 58.000 -0.116 0.000 0.943 101 F CB 0.976 39.896 39.000 -0.134 0.000 1.304 101 F HN 0.348 nan 8.300 nan 0.000 0.445 102 P HA 0.242 nan 4.420 nan 0.000 0.278 102 P C -0.968 176.268 177.300 -0.106 0.000 1.238 102 P CA -0.206 62.795 63.100 -0.165 0.000 0.794 102 P CB 2.030 33.652 31.700 -0.131 0.000 0.955 103 L N 4.256 125.458 121.223 -0.036 0.000 2.369 103 L HA 0.224 4.600 4.340 0.060 0.000 0.279 103 L C -0.871 176.149 176.870 0.250 0.000 1.108 103 L CA 0.088 54.995 54.840 0.112 0.000 0.852 103 L CB -0.930 41.126 42.059 -0.005 0.000 1.169 103 L HN 0.208 nan 8.230 nan 0.000 0.452 104 Y N 4.479 124.873 120.300 0.156 0.000 2.328 104 Y HA 0.239 4.813 4.550 0.041 0.000 0.336 104 Y C -0.531 175.496 175.900 0.211 0.000 0.960 104 Y CA -1.713 56.442 58.100 0.092 0.000 1.134 104 Y CB 0.679 39.215 38.460 0.126 0.000 1.166 104 Y HN 0.655 nan 8.280 nan 0.000 0.464 105 W N 4.802 126.296 121.300 0.323 0.000 6.905 105 W HA -0.261 4.413 4.660 0.024 0.000 0.419 105 W C -0.044 176.692 176.519 0.362 0.000 1.653 105 W CA 0.109 57.607 57.345 0.255 0.000 1.131 105 W CB -1.568 27.963 29.460 0.119 0.000 2.876 105 W HN 0.563 nan 8.180 nan 0.000 1.563 106 F N -1.088 119.006 119.950 0.239 0.000 3.100 106 F HA -0.202 4.342 4.527 0.029 0.000 0.283 106 F C 1.198 177.101 175.800 0.171 0.000 0.900 106 F CA 1.349 59.460 58.000 0.186 0.000 1.010 106 F CB -1.576 37.540 39.000 0.193 0.000 1.029 106 F HN 0.325 nan 8.300 nan 0.000 0.637 107 G N -1.706 107.296 108.800 0.337 0.000 2.682 107 G HA2 0.537 4.533 3.960 0.060 0.000 0.303 107 G HA3 0.537 4.533 3.960 0.060 0.000 0.303 107 G C -1.131 173.857 174.900 0.146 0.000 1.341 107 G CA -0.374 44.853 45.100 0.212 0.000 0.784 107 G HN 0.055 nan 8.290 nan 0.000 0.497 108 V N 1.775 121.652 119.914 -0.062 0.000 2.811 108 V HA 0.300 4.456 4.120 0.060 0.000 0.302 108 V C -1.583 174.420 176.094 -0.153 0.000 1.063 108 V CA -0.779 61.272 62.300 -0.415 0.000 1.088 108 V CB 1.325 32.852 31.823 -0.495 0.000 0.982 108 V HN 0.546 nan 8.190 nan 0.000 0.485 109 P HA 0.056 nan 4.420 nan 0.000 0.267 109 P C 0.403 177.728 177.300 0.043 0.000 1.201 109 P CA 0.373 63.496 63.100 0.038 0.000 0.775 109 P CB 0.512 32.198 31.700 -0.024 0.000 0.854 110 A N 3.043 125.936 122.820 0.123 0.000 1.948 110 A HA -0.223 4.132 4.320 0.060 0.000 0.220 110 A C 2.032 179.638 177.584 0.036 0.000 1.177 110 A CA 1.639 53.721 52.037 0.076 0.000 0.636 110 A CB -1.504 17.548 19.000 0.087 0.000 0.815 110 A HN 0.669 nan 8.150 nan 0.000 0.449 111 I N -1.004 119.571 120.570 0.008 0.000 2.454 111 I HA -0.178 4.028 4.170 0.060 0.000 0.254 111 I C 2.239 178.353 176.117 -0.005 0.000 1.156 111 I CA 0.987 62.277 61.300 -0.016 0.000 1.433 111 I CB 0.022 37.908 38.000 -0.191 0.000 1.082 111 I HN 0.418 nan 8.210 nan 0.000 0.432 112 L N 0.076 121.233 121.223 -0.110 0.000 2.127 112 L HA -0.151 4.225 4.340 0.060 0.000 0.203 112 L C 2.450 179.150 176.870 -0.283 0.000 1.080 112 L CA 1.034 55.701 54.840 -0.289 0.000 0.768 112 L CB -0.375 41.433 42.059 -0.418 0.000 0.924 112 L HN 0.134 nan 8.230 nan 0.000 0.444 113 K N 0.702 121.054 120.400 -0.080 0.000 2.044 113 K HA -0.157 4.199 4.320 0.060 0.000 0.210 113 K C 1.818 178.497 176.600 0.132 0.000 1.049 113 K CA 1.831 58.183 56.287 0.108 0.000 0.927 113 K CB -1.037 31.512 32.500 0.081 0.000 0.713 113 K HN 0.370 nan 8.250 nan 0.000 0.443 114 G N -1.048 107.817 108.800 0.107 0.000 2.443 114 G HA2 -0.248 3.748 3.960 0.060 0.000 0.219 114 G HA3 -0.248 3.748 3.960 0.060 0.000 0.219 114 G C 1.545 176.613 174.900 0.280 0.000 1.131 114 G CA 0.664 45.856 45.100 0.154 0.000 0.775 114 G HN 0.552 nan 8.290 nan 0.000 0.547 115 W N 0.549 121.894 121.300 0.075 0.000 2.436 115 W HA 0.125 4.810 4.660 0.043 0.000 0.284 115 W C 1.913 178.453 176.519 0.034 0.000 1.225 115 W CA 0.667 58.033 57.345 0.035 0.000 1.271 115 W CB -0.020 29.223 29.460 -0.362 0.000 1.114 115 W HN 0.113 nan 8.180 nan 0.000 0.559 116 F N 1.238 121.377 119.950 0.315 0.000 2.113 116 F HA -0.120 4.415 4.527 0.014 0.000 0.297 116 F C 2.314 178.138 175.800 0.039 0.000 1.103 116 F CA 1.936 60.030 58.000 0.157 0.000 1.248 116 F CB -1.340 37.711 39.000 0.085 0.000 0.999 116 F HN -0.084 nan 8.300 nan 0.000 0.475 117 E N -0.062 120.271 120.200 0.222 0.000 2.097 117 E HA -0.211 4.175 4.350 0.060 0.000 0.196 117 E C 2.284 178.924 176.600 0.068 0.000 1.000 117 E CA 1.321 57.775 56.400 0.091 0.000 0.804 117 E CB -0.160 29.558 29.700 0.029 0.000 0.740 117 E HN 0.377 nan 8.360 nan 0.000 0.454 118 R N -0.042 120.501 120.500 0.073 0.000 2.140 118 R HA 0.044 4.420 4.340 0.060 0.000 0.213 118 R C 2.193 178.510 176.300 0.029 0.000 1.059 118 R CA 0.593 56.740 56.100 0.078 0.000 1.000 118 R CB 0.224 30.577 30.300 0.089 0.000 0.910 118 R HN 0.081 nan 8.270 nan 0.000 0.455 119 V N 1.280 121.115 119.914 -0.133 0.000 3.174 119 V HA 0.059 4.215 4.120 0.060 0.000 0.254 119 V C 1.133 177.228 176.094 0.002 0.000 1.120 119 V CA 0.640 62.793 62.300 -0.245 0.000 1.114 119 V CB 0.017 31.309 31.823 -0.884 0.000 0.756 119 V HN 0.139 nan 8.190 nan 0.000 0.467 120 L N 1.475 122.762 121.223 0.108 0.000 2.358 120 L HA 0.321 4.697 4.340 0.060 0.000 0.274 120 L C -0.424 176.612 176.870 0.277 0.000 1.136 120 L CA -0.119 54.887 54.840 0.276 0.000 0.970 120 L CB 0.696 42.926 42.059 0.284 0.000 1.314 120 L HN 0.019 nan 8.230 nan 0.000 0.427 121 V N 2.224 122.280 119.914 0.235 0.000 2.607 121 V HA 0.333 4.488 4.120 0.060 0.000 0.289 121 V C 0.968 176.966 176.094 -0.160 0.000 1.053 121 V CA -0.625 61.720 62.300 0.074 0.000 0.996 121 V CB 1.615 33.410 31.823 -0.047 0.000 0.995 121 V HN 0.782 nan 8.190 nan 0.000 0.476 122 A N 3.985 126.609 122.820 -0.326 0.000 2.567 122 A HA 0.456 4.812 4.320 0.060 0.000 0.240 122 A C 1.577 178.824 177.584 -0.562 0.000 1.053 122 A CA 0.804 52.317 52.037 -0.874 0.000 0.755 122 A CB -0.731 17.929 19.000 -0.567 0.000 0.978 122 A HN 2.100 nan 8.150 nan 0.000 0.507 123 G N 1.276 109.719 108.800 -0.594 0.000 2.383 123 G HA2 -0.356 3.640 3.960 0.060 0.000 0.229 123 G HA3 -0.356 3.640 3.960 0.060 0.000 0.229 123 G C 0.880 175.583 174.900 -0.328 0.000 1.089 123 G CA 1.135 46.039 45.100 -0.328 0.000 0.640 123 G HN 1.601 nan 8.290 nan 0.000 0.510 124 F N 1.992 121.539 119.950 -0.672 0.000 2.274 124 F HA 0.646 5.206 4.527 0.056 0.000 0.288 124 F C 2.393 177.917 175.800 -0.459 0.000 1.069 124 F CA 1.951 59.534 58.000 -0.695 0.000 1.343 124 F CB -0.250 38.170 39.000 -0.967 0.000 1.089 124 F HN 0.391 nan 8.300 nan 0.000 0.517 125 A N -1.336 121.147 122.820 -0.561 0.000 2.169 125 A HA 0.299 4.655 4.320 0.060 0.000 0.210 125 A C -0.512 176.801 177.584 -0.450 0.000 1.168 125 A CA 0.751 52.350 52.037 -0.729 0.000 0.813 125 A CB -0.623 18.277 19.000 -0.166 0.000 0.861 125 A HN 0.627 nan 8.150 nan 0.000 0.481 126 Y N -4.434 115.613 120.300 -0.422 0.000 2.750 126 Y HA 0.707 5.298 4.550 0.069 0.000 0.335 126 Y C -0.836 174.883 175.900 -0.302 0.000 1.252 126 Y CA -1.009 56.889 58.100 -0.337 0.000 1.064 126 Y CB 0.326 38.703 38.460 -0.138 0.000 1.321 126 Y HN -0.172 nan 8.280 nan 0.000 0.451 127 T N 0.727 115.125 114.554 -0.259 0.000 2.868 127 T HA 0.278 4.664 4.350 0.060 0.000 0.306 127 T C -0.994 173.661 174.700 -0.075 0.000 1.224 127 T CA -0.514 61.404 62.100 -0.304 0.000 1.012 127 T CB 0.904 69.650 68.868 -0.202 0.000 1.221 127 T HN 0.625 nan 8.240 nan 0.000 0.499 128 Y N 0.537 120.859 120.300 0.037 0.000 2.502 128 Y HA 0.429 5.012 4.550 0.055 0.000 0.295 128 Y C 1.731 177.628 175.900 -0.004 0.000 1.193 128 Y CA -0.427 57.699 58.100 0.043 0.000 1.295 128 Y CB -0.171 38.339 38.460 0.083 0.000 1.059 128 Y HN 0.701 nan 8.280 nan 0.000 0.514 129 A N -0.913 121.977 122.820 0.117 0.000 2.545 129 A HA 0.254 4.609 4.320 0.060 0.000 0.263 129 A C 0.924 178.514 177.584 0.011 0.000 1.202 129 A CA 0.560 52.646 52.037 0.081 0.000 0.959 129 A CB -0.326 18.722 19.000 0.080 0.000 1.124 129 A HN 0.188 nan 8.150 nan 0.000 0.543 130 T N -2.563 111.960 114.554 -0.052 0.000 3.672 130 T HA 0.470 4.856 4.350 0.060 0.000 0.296 130 T C 0.173 174.750 174.700 -0.206 0.000 0.979 130 T CA -0.328 61.711 62.100 -0.103 0.000 1.013 130 T CB -0.749 68.048 68.868 -0.118 0.000 1.184 130 T HN 0.175 nan 8.240 nan 0.000 0.477 131 M N 1.341 120.781 119.600 -0.266 0.000 2.232 131 M HA 0.343 4.859 4.480 0.060 0.000 0.321 131 M C 0.623 176.693 176.300 -0.382 0.000 1.101 131 M CA -0.151 54.769 55.300 -0.632 0.000 1.181 131 M CB 0.006 32.167 32.600 -0.731 0.000 1.432 131 M HN 0.320 nan 8.290 nan 0.000 0.457 132 Y N 0.196 120.175 120.300 -0.535 0.000 2.835 132 Y HA -0.461 4.123 4.550 0.057 0.000 0.470 132 Y C 1.687 177.468 175.900 -0.198 0.000 1.154 132 Y CA 2.085 59.999 58.100 -0.310 0.000 2.680 132 Y CB -1.440 36.880 38.460 -0.232 0.000 1.184 132 Y HN 0.830 nan 8.280 nan 0.000 0.622 133 D N 1.407 121.852 120.400 0.074 0.000 2.363 133 D HA -0.041 4.635 4.640 0.060 0.000 0.226 133 D C 0.640 176.933 176.300 -0.011 0.000 1.020 133 D CA 1.232 55.246 54.000 0.023 0.000 0.892 133 D CB -0.250 40.580 40.800 0.049 0.000 0.900 133 D HN 0.635 nan 8.370 nan 0.000 0.531 134 K N 1.076 121.453 120.400 -0.038 0.000 2.387 134 K HA 0.226 4.582 4.320 0.060 0.000 0.198 134 K C 1.182 177.715 176.600 -0.113 0.000 1.022 134 K CA -0.275 55.979 56.287 -0.055 0.000 1.128 134 K CB 0.897 33.372 32.500 -0.042 0.000 0.853 134 K HN -0.001 nan 8.250 nan 0.000 0.523 135 G N 3.021 111.723 108.800 -0.163 0.000 2.634 135 G HA2 0.077 4.073 3.960 0.060 0.000 0.255 135 G HA3 0.077 4.073 3.960 0.060 0.000 0.255 135 G C -1.396 173.352 174.900 -0.253 0.000 1.205 135 G CA -1.057 43.893 45.100 -0.250 0.000 0.884 135 G HN -0.107 nan 8.290 nan 0.000 0.549 136 P HA -0.057 nan 4.420 nan 0.000 0.222 136 P C 0.652 177.812 177.300 -0.233 0.000 1.147 136 P CA 0.866 63.754 63.100 -0.353 0.000 0.790 136 P CB 0.132 31.519 31.700 -0.523 0.000 0.780 137 F N 0.273 120.013 119.950 -0.350 0.000 2.664 137 F HA 0.248 4.808 4.527 0.054 0.000 0.301 137 F C 2.201 177.827 175.800 -0.289 0.000 1.126 137 F CA -0.682 57.045 58.000 -0.455 0.000 1.373 137 F CB -1.235 37.152 39.000 -1.022 0.000 1.042 137 F HN -0.087 nan 8.300 nan 0.000 0.535 138 Q N 0.284 120.075 119.800 -0.014 0.000 2.224 138 Q HA -0.261 4.115 4.340 0.060 0.000 0.213 138 Q C 1.215 177.253 176.000 0.063 0.000 0.998 138 Q CA 1.720 57.533 55.803 0.017 0.000 0.895 138 Q CB -0.241 28.502 28.738 0.008 0.000 0.926 138 Q HN 0.282 nan 8.270 nan 0.000 0.417 139 N N 0.306 119.058 118.700 0.086 0.000 2.362 139 N HA 0.085 4.861 4.740 0.060 0.000 0.204 139 N C -0.682 174.955 175.510 0.211 0.000 1.166 139 N CA 0.477 53.607 53.050 0.134 0.000 0.831 139 N CB 0.465 39.032 38.487 0.133 0.000 1.008 139 N HN 0.179 nan 8.380 nan 0.000 0.472 140 K N 0.021 120.549 120.400 0.215 0.000 2.395 140 K HA 0.473 4.829 4.320 0.060 0.000 0.245 140 K C -0.349 176.478 176.600 0.378 0.000 1.017 140 K CA -0.661 55.835 56.287 0.349 0.000 0.852 140 K CB 2.327 35.018 32.500 0.318 0.000 1.311 140 K HN -0.202 nan 8.250 nan 0.000 0.452 141 K N 0.446 121.082 120.400 0.393 0.000 2.385 141 K HA 0.525 4.881 4.320 0.060 0.000 0.248 141 K C -0.875 175.827 176.600 0.170 0.000 0.955 141 K CA -0.804 55.625 56.287 0.235 0.000 0.816 141 K CB 2.280 34.813 32.500 0.056 0.000 1.250 141 K HN 0.559 nan 8.250 nan 0.000 0.434 142 T N 0.833 115.406 114.554 0.032 0.000 2.821 142 T HA 0.686 5.072 4.350 0.060 0.000 0.306 142 T C -2.163 172.545 174.700 0.013 0.000 1.313 142 T CA -0.800 61.245 62.100 -0.092 0.000 1.012 142 T CB 1.017 69.605 68.868 -0.467 0.000 1.298 142 T HN 0.565 nan 8.240 nan 0.000 0.502 143 L N 0.888 122.149 121.223 0.064 0.000 2.506 143 L HA 0.802 5.178 4.340 0.060 0.000 0.257 143 L C -1.887 175.082 176.870 0.166 0.000 0.964 143 L CA -1.065 53.839 54.840 0.107 0.000 0.836 143 L CB 1.506 43.627 42.059 0.103 0.000 1.384 143 L HN 0.579 nan 8.230 nan 0.000 0.410 144 L N 1.763 123.067 121.223 0.135 0.000 2.334 144 L HA 0.722 5.098 4.340 0.060 0.000 0.277 144 L C 0.236 177.060 176.870 -0.077 0.000 1.075 144 L CA -0.499 54.422 54.840 0.134 0.000 0.804 144 L CB 1.710 43.853 42.059 0.140 0.000 1.174 144 L HN 0.825 nan 8.230 nan 0.000 0.438 145 S N 3.606 119.164 115.700 -0.237 0.000 2.774 145 S HA 0.656 5.162 4.470 0.060 0.000 0.297 145 S C -0.820 173.417 174.600 -0.606 0.000 1.143 145 S CA -0.472 57.462 58.200 -0.443 0.000 1.090 145 S CB 0.346 63.259 63.200 -0.477 0.000 1.019 145 S HN 0.441 nan 8.310 nan 0.000 0.482 146 I N 3.944 124.137 120.570 -0.628 0.000 2.569 146 I HA 0.482 4.688 4.170 0.060 0.000 0.296 146 I C 0.238 176.049 176.117 -0.509 0.000 1.028 146 I CA -0.695 60.160 61.300 -0.742 0.000 1.082 146 I CB 2.579 40.150 38.000 -0.715 0.000 1.264 146 I HN 0.620 nan 8.210 nan 0.000 0.429 147 T N 0.567 114.886 114.554 -0.391 0.000 2.912 147 T HA 0.707 5.092 4.350 0.060 0.000 0.288 147 T C -0.395 174.189 174.700 -0.195 0.000 1.030 147 T CA -0.635 61.316 62.100 -0.248 0.000 1.020 147 T CB 2.004 70.805 68.868 -0.111 0.000 1.056 147 T HN 0.510 nan 8.240 nan 0.000 0.480 148 T N 0.957 115.430 114.554 -0.135 0.000 2.912 148 T HA 0.600 4.986 4.350 0.060 0.000 0.299 148 T C 1.258 175.986 174.700 0.045 0.000 1.052 148 T CA -0.362 61.718 62.100 -0.034 0.000 0.996 148 T CB 1.699 70.531 68.868 -0.060 0.000 1.070 148 T HN 0.873 nan 8.240 nan 0.000 0.465 149 G N 1.349 110.198 108.800 0.083 0.000 2.396 149 G HA2 0.306 4.302 3.960 0.060 0.000 0.214 149 G HA3 0.306 4.302 3.960 0.060 0.000 0.214 149 G C 0.815 175.803 174.900 0.147 0.000 1.166 149 G CA 0.291 45.432 45.100 0.069 0.000 0.793 149 G HN 0.886 nan 8.290 nan 0.000 0.533 150 G N 0.285 109.237 108.800 0.252 0.000 2.539 150 G HA2 0.419 4.415 3.960 0.060 0.000 0.258 150 G HA3 0.419 4.415 3.960 0.060 0.000 0.258 150 G C 0.439 175.516 174.900 0.297 0.000 1.202 150 G CA 0.521 45.785 45.100 0.274 0.000 0.851 150 G HN 0.614 nan 8.290 nan 0.000 0.556 151 S N 0.106 115.891 115.700 0.142 0.000 2.614 151 S HA 0.408 4.914 4.470 0.060 0.000 0.265 151 S C 1.774 176.308 174.600 -0.110 0.000 1.303 151 S CA 0.103 58.333 58.200 0.050 0.000 1.000 151 S CB 1.318 64.501 63.200 -0.027 0.000 0.935 151 S HN 1.006 nan 8.310 nan 0.000 0.551 152 G N 0.911 109.434 108.800 -0.461 0.000 2.469 152 G HA2 -0.256 3.740 3.960 0.060 0.000 0.220 152 G HA3 -0.256 3.740 3.960 0.060 0.000 0.220 152 G C 1.654 176.300 174.900 -0.422 0.000 1.136 152 G CA 1.145 45.651 45.100 -0.990 0.000 0.759 152 G HN 1.061 nan 8.290 nan 0.000 0.562 153 S N -0.025 115.528 115.700 -0.246 0.000 2.436 153 S HA 0.037 4.543 4.470 0.060 0.000 0.228 153 S C 2.372 176.871 174.600 -0.167 0.000 1.014 153 S CA 1.097 59.197 58.200 -0.166 0.000 0.950 153 S CB -0.317 62.803 63.200 -0.133 0.000 0.784 153 S HN 0.329 nan 8.310 nan 0.000 0.504 154 M N -0.290 119.176 119.600 -0.223 0.000 2.358 154 M HA 0.009 4.525 4.480 0.060 0.000 0.264 154 M C 0.592 176.649 176.300 -0.405 0.000 1.064 154 M CA 1.282 56.359 55.300 -0.372 0.000 1.093 154 M CB -0.285 32.014 32.600 -0.501 0.000 1.401 154 M HN 0.385 nan 8.290 nan 0.000 0.440 155 Y N -0.723 119.546 120.300 -0.051 0.000 2.607 155 Y HA 0.223 4.810 4.550 0.061 0.000 0.266 155 Y C 1.267 177.158 175.900 -0.014 0.000 1.178 155 Y CA -0.865 57.239 58.100 0.007 0.000 1.226 155 Y CB -0.132 38.363 38.460 0.059 0.000 1.144 155 Y HN 0.072 nan 8.280 nan 0.000 0.528 156 S N -1.260 114.471 115.700 0.051 0.000 2.738 156 S HA 0.289 4.795 4.470 0.060 0.000 0.284 156 S C 1.171 175.792 174.600 0.034 0.000 1.146 156 S CA -0.707 57.512 58.200 0.032 0.000 0.997 156 S CB 0.653 63.842 63.200 -0.019 0.000 1.081 156 S HN 0.257 nan 8.310 nan 0.000 0.553 157 L N -0.054 121.186 121.223 0.027 0.000 2.261 157 L HA -0.119 4.257 4.340 0.060 0.000 0.216 157 L C 2.106 178.984 176.870 0.014 0.000 1.114 157 L CA 1.378 56.234 54.840 0.028 0.000 0.777 157 L CB -0.768 41.305 42.059 0.022 0.000 0.910 157 L HN 0.741 nan 8.230 nan 0.000 0.440 158 Q N -0.551 119.247 119.800 -0.004 0.000 2.217 158 Q HA 0.191 4.566 4.340 0.060 0.000 0.217 158 Q C 0.850 176.827 176.000 -0.039 0.000 0.844 158 Q CA -0.238 55.554 55.803 -0.017 0.000 0.957 158 Q CB 1.081 29.806 28.738 -0.022 0.000 1.127 158 Q HN 0.404 nan 8.270 nan 0.000 0.503 159 G N 0.002 108.771 108.800 -0.052 0.000 2.448 159 G HA2 0.276 4.272 3.960 0.060 0.000 0.285 159 G HA3 0.276 4.272 3.960 0.060 0.000 0.285 159 G C 1.195 176.018 174.900 -0.129 0.000 1.176 159 G CA -0.452 44.579 45.100 -0.114 0.000 0.852 159 G HN 0.068 nan 8.290 nan 0.000 0.530 160 V N 0.256 120.046 119.914 -0.208 0.000 2.313 160 V HA -0.329 3.827 4.120 0.060 0.000 0.253 160 V C 2.002 178.021 176.094 -0.125 0.000 1.070 160 V CA 2.450 64.628 62.300 -0.203 0.000 1.057 160 V CB -1.473 30.158 31.823 -0.319 0.000 0.653 160 V HN 0.824 nan 8.190 nan 0.000 0.450 161 H N 0.842 119.888 119.070 -0.040 0.000 2.544 161 H HA 0.464 5.061 4.556 0.068 0.000 0.269 161 H C 1.459 176.885 175.328 0.164 0.000 0.970 161 H CA 0.090 56.193 56.048 0.092 0.000 1.219 161 H CB 0.216 29.927 29.762 -0.085 0.000 1.421 161 H HN 0.762 nan 8.280 nan 0.000 0.555 162 G N 1.131 110.025 108.800 0.158 0.000 2.728 162 G HA2 -0.271 3.725 3.960 0.060 0.000 0.294 162 G HA3 -0.271 3.725 3.960 0.060 0.000 0.294 162 G C -1.053 173.971 174.900 0.206 0.000 1.342 162 G CA -0.385 44.813 45.100 0.164 0.000 0.866 162 G HN 0.367 nan 8.290 nan 0.000 0.534 163 D N -0.395 120.104 120.400 0.165 0.000 2.383 163 D HA 0.388 5.064 4.640 0.060 0.000 0.252 163 D C 1.597 178.002 176.300 0.175 0.000 1.166 163 D CA 0.033 54.126 54.000 0.155 0.000 0.879 163 D CB 1.054 41.913 40.800 0.099 0.000 1.164 163 D HN 0.523 nan 8.370 nan 0.000 0.462 164 M N 3.960 123.663 119.600 0.173 0.000 2.279 164 M HA -0.102 4.414 4.480 0.060 0.000 0.264 164 M C 1.141 177.486 176.300 0.075 0.000 1.062 164 M CA 1.442 56.791 55.300 0.082 0.000 1.099 164 M CB -0.254 32.379 32.600 0.055 0.000 1.394 164 M HN 0.427 nan 8.290 nan 0.000 0.426 165 N N -0.646 118.110 118.700 0.094 0.000 2.381 165 N HA -0.101 4.675 4.740 0.060 0.000 0.182 165 N C 1.556 177.153 175.510 0.146 0.000 1.025 165 N CA 1.435 54.549 53.050 0.106 0.000 0.888 165 N CB -0.027 38.511 38.487 0.084 0.000 0.965 165 N HN 0.311 nan 8.380 nan 0.000 0.438 166 V N 1.552 121.548 119.914 0.136 0.000 2.591 166 V HA -0.081 4.075 4.120 0.060 0.000 0.249 166 V C 2.189 178.413 176.094 0.215 0.000 1.053 166 V CA 0.849 63.246 62.300 0.162 0.000 1.068 166 V CB -0.193 31.706 31.823 0.126 0.000 0.689 166 V HN 0.198 nan 8.190 nan 0.000 0.462 167 I N -0.424 120.252 120.570 0.176 0.000 2.394 167 I HA -0.210 3.996 4.170 0.060 0.000 0.251 167 I C 2.145 178.349 176.117 0.146 0.000 1.136 167 I CA 1.488 62.885 61.300 0.161 0.000 1.425 167 I CB -0.174 37.846 38.000 0.032 0.000 1.079 167 I HN 0.254 nan 8.210 nan 0.000 0.425 168 L N -0.563 120.744 121.223 0.139 0.000 2.270 168 L HA -0.134 4.242 4.340 0.060 0.000 0.210 168 L C 2.393 179.367 176.870 0.173 0.000 1.104 168 L CA 0.568 55.485 54.840 0.130 0.000 0.804 168 L CB -0.525 41.595 42.059 0.101 0.000 0.937 168 L HN 0.555 nan 8.230 nan 0.000 0.450 169 W N 3.197 124.546 121.300 0.082 0.000 2.317 169 W HA -0.179 4.517 4.660 0.059 0.000 0.318 169 W C -0.808 175.760 176.519 0.082 0.000 1.227 169 W CA 1.744 59.151 57.345 0.104 0.000 1.269 169 W CB -1.524 27.992 29.460 0.094 0.000 1.155 169 W HN 0.093 nan 8.180 nan 0.000 0.484 170 P HA -0.208 nan 4.420 nan 0.000 0.216 170 P C 1.676 178.831 177.300 -0.241 0.000 1.150 170 P CA 2.319 65.331 63.100 -0.147 0.000 0.843 170 P CB -0.267 31.450 31.700 0.027 0.000 0.787 171 I N -1.123 119.345 120.570 -0.170 0.000 2.141 171 I HA -0.227 3.979 4.170 0.060 0.000 0.236 171 I C 2.537 178.501 176.117 -0.255 0.000 1.071 171 I CA 1.501 62.660 61.300 -0.233 0.000 1.345 171 I CB -0.740 37.184 38.000 -0.127 0.000 1.066 171 I HN -0.107 nan 8.210 nan 0.000 0.406 172 Q N -0.296 119.423 119.800 -0.136 0.000 2.119 172 Q HA -0.168 4.208 4.340 0.060 0.000 0.201 172 Q C 2.359 178.259 176.000 -0.167 0.000 0.972 172 Q CA 1.814 57.584 55.803 -0.056 0.000 0.847 172 Q CB -0.076 28.753 28.738 0.152 0.000 0.903 172 Q HN 0.437 nan 8.270 nan 0.000 0.433 173 S N -0.375 115.111 115.700 -0.357 0.000 2.355 173 S HA -0.010 4.496 4.470 0.060 0.000 0.216 173 S C 1.996 176.371 174.600 -0.375 0.000 1.037 173 S CA 0.907 58.775 58.200 -0.553 0.000 0.955 173 S CB -0.398 62.019 63.200 -1.306 0.000 0.877 173 S HN 0.452 nan 8.310 nan 0.000 0.488 174 G N 1.095 109.627 108.800 -0.446 0.000 2.462 174 G HA2 -0.041 3.955 3.960 0.060 0.000 0.220 174 G HA3 -0.041 3.955 3.960 0.060 0.000 0.220 174 G C 1.276 175.919 174.900 -0.428 0.000 1.121 174 G CA 1.109 45.993 45.100 -0.361 0.000 0.758 174 G HN 0.581 nan 8.290 nan 0.000 0.559 175 I N -1.001 119.324 120.570 -0.409 0.000 3.345 175 I HA 0.188 4.394 4.170 0.060 0.000 0.258 175 I C 2.428 178.409 176.117 -0.226 0.000 1.134 175 I CA 0.003 61.038 61.300 -0.442 0.000 1.457 175 I CB -0.175 37.377 38.000 -0.746 0.000 1.425 175 I HN 0.007 nan 8.210 nan 0.000 0.461 176 L N 0.626 121.731 121.223 -0.198 0.000 2.023 176 L HA -0.088 4.288 4.340 0.060 0.000 0.205 176 L C 2.708 179.638 176.870 0.099 0.000 1.073 176 L CA 1.233 56.102 54.840 0.047 0.000 0.745 176 L CB -0.520 41.492 42.059 -0.079 0.000 0.900 176 L HN 0.191 nan 8.230 nan 0.000 0.435 177 R N 0.128 120.526 120.500 -0.170 0.000 2.119 177 R HA -0.130 4.246 4.340 0.060 0.000 0.222 177 R C 2.122 178.335 176.300 -0.146 0.000 1.088 177 R CA 1.062 57.008 56.100 -0.257 0.000 0.984 177 R CB -0.817 28.962 30.300 -0.869 0.000 0.884 177 R HN 0.171 nan 8.270 nan 0.000 0.447 178 F N -0.175 119.498 119.950 -0.461 0.000 2.147 178 F HA -0.292 4.281 4.527 0.076 0.000 0.301 178 F C 1.548 177.040 175.800 -0.514 0.000 1.084 178 F CA 1.804 59.276 58.000 -0.879 0.000 1.268 178 F CB -0.076 38.439 39.000 -0.808 0.000 1.009 178 F HN 0.086 nan 8.300 nan 0.000 0.486 179 C N 0.080 119.326 119.300 -0.091 0.000 2.697 179 C HA 0.481 4.977 4.460 0.060 0.000 0.267 179 C C 1.817 176.653 174.990 -0.257 0.000 1.278 179 C CA 0.558 59.469 59.018 -0.178 0.000 1.708 179 C CB -0.782 26.930 27.740 -0.046 0.000 1.860 179 C HN 0.857 nan 8.230 nan 0.000 0.589 180 G N -0.239 108.479 108.800 -0.137 0.000 2.184 180 G HA2 -0.189 3.807 3.960 0.060 0.000 0.206 180 G HA3 -0.189 3.807 3.960 0.060 0.000 0.206 180 G C -0.065 174.834 174.900 -0.002 0.000 0.995 180 G CA -0.601 44.437 45.100 -0.104 0.000 0.651 180 G HN 0.340 nan 8.290 nan 0.000 0.511 181 F N 1.820 121.836 119.950 0.109 0.000 2.506 181 F HA 0.420 4.982 4.527 0.059 0.000 0.351 181 F C 1.365 177.193 175.800 0.046 0.000 1.136 181 F CA 0.378 58.441 58.000 0.106 0.000 1.298 181 F CB 0.589 39.654 39.000 0.109 0.000 1.145 181 F HN 0.105 nan 8.300 nan 0.000 0.593 182 Q N 1.876 121.860 119.800 0.307 0.000 2.314 182 Q HA 0.372 4.748 4.340 0.060 0.000 0.257 182 Q C -0.961 175.161 176.000 0.203 0.000 0.975 182 Q CA -0.612 55.308 55.803 0.194 0.000 0.933 182 Q CB 1.462 30.262 28.738 0.105 0.000 1.195 182 Q HN 0.331 nan 8.270 nan 0.000 0.426 183 V N 5.192 125.241 119.914 0.225 0.000 2.406 183 V HA 0.256 4.412 4.120 0.060 0.000 0.272 183 V C 0.276 176.484 176.094 0.189 0.000 1.043 183 V CA -0.306 62.122 62.300 0.214 0.000 0.915 183 V CB 0.484 32.497 31.823 0.317 0.000 0.988 183 V HN 0.645 nan 8.190 nan 0.000 0.466 184 L N 3.166 124.463 121.223 0.124 0.000 2.400 184 L HA 0.504 4.880 4.340 0.060 0.000 0.264 184 L C 0.682 177.609 176.870 0.094 0.000 1.061 184 L CA -0.878 54.020 54.840 0.096 0.000 0.799 184 L CB 0.857 42.961 42.059 0.075 0.000 1.240 184 L HN 0.566 nan 8.230 nan 0.000 0.461 185 E N 2.145 122.390 120.200 0.076 0.000 2.452 185 E HA 0.042 4.428 4.350 0.060 0.000 0.261 185 E C -2.157 174.473 176.600 0.049 0.000 0.987 185 E CA -1.382 55.054 56.400 0.060 0.000 0.926 185 E CB 0.115 29.846 29.700 0.051 0.000 0.934 185 E HN 0.271 nan 8.360 nan 0.000 0.452 186 P HA -0.059 nan 4.420 nan 0.000 0.269 186 P C -0.849 176.407 177.300 -0.072 0.000 1.215 186 P CA -0.139 62.945 63.100 -0.026 0.000 0.780 186 P CB 0.688 32.358 31.700 -0.049 0.000 0.898 187 Q N 1.659 121.364 119.800 -0.159 0.000 2.340 187 Q HA 0.443 4.819 4.340 0.060 0.000 0.259 187 Q C -1.294 174.514 176.000 -0.320 0.000 0.964 187 Q CA -0.118 55.547 55.803 -0.229 0.000 0.900 187 Q CB 0.050 28.527 28.738 -0.434 0.000 1.228 187 Q HN 0.373 nan 8.270 nan 0.000 0.449 188 L N 4.212 125.255 121.223 -0.300 0.000 2.305 188 L HA 0.581 4.957 4.340 0.060 0.000 0.284 188 L C -0.957 175.629 176.870 -0.473 0.000 1.013 188 L CA -1.051 53.510 54.840 -0.464 0.000 0.819 188 L CB 1.954 43.694 42.059 -0.532 0.000 1.227 188 L HN 0.376 nan 8.230 nan 0.000 0.417 189 V N 3.940 123.570 119.914 -0.474 0.000 2.284 189 V HA 0.313 4.469 4.120 0.060 0.000 0.274 189 V C -0.502 175.422 176.094 -0.284 0.000 1.023 189 V CA -0.564 61.559 62.300 -0.295 0.000 0.808 189 V CB 0.548 32.248 31.823 -0.205 0.000 1.035 189 V HN 0.416 nan 8.190 nan 0.000 0.445 190 Y N 1.549 121.798 120.300 -0.087 0.000 2.316 190 Y HA 0.327 4.913 4.550 0.060 0.000 0.324 190 Y C 1.594 177.469 175.900 -0.041 0.000 1.267 190 Y CA 0.098 58.172 58.100 -0.044 0.000 1.311 190 Y CB 1.023 39.486 38.460 0.005 0.000 1.267 190 Y HN 0.621 nan 8.280 nan 0.000 0.516 191 S N 0.923 116.742 115.700 0.198 0.000 3.581 191 S HA -0.216 4.290 4.470 0.060 0.000 0.354 191 S C 1.172 175.774 174.600 0.004 0.000 1.059 191 S CA 0.451 58.725 58.200 0.124 0.000 1.060 191 S CB -1.135 62.149 63.200 0.141 0.000 0.908 191 S HN 0.622 nan 8.310 nan 0.000 0.475 192 I N 1.194 121.709 120.570 -0.092 0.000 2.614 192 I HA 0.037 4.243 4.170 0.060 0.000 0.258 192 I C 1.950 177.943 176.117 -0.207 0.000 1.189 192 I CA 1.928 63.088 61.300 -0.233 0.000 1.462 192 I CB -0.493 37.296 38.000 -0.352 0.000 1.092 192 I HN 0.437 nan 8.210 nan 0.000 0.442 193 G N -1.950 106.744 108.800 -0.175 0.000 2.880 193 G HA2 -0.103 3.893 3.960 0.060 0.000 0.209 193 G HA3 -0.103 3.893 3.960 0.060 0.000 0.209 193 G C 0.953 175.720 174.900 -0.221 0.000 1.157 193 G CA 0.164 45.135 45.100 -0.214 0.000 0.779 193 G HN 0.561 nan 8.290 nan 0.000 0.539 194 H N -0.769 118.269 119.070 -0.053 0.000 2.674 194 H HA 0.238 4.830 4.556 0.060 0.000 0.274 194 H C 0.495 175.793 175.328 -0.050 0.000 1.121 194 H CA 0.042 56.067 56.048 -0.039 0.000 1.132 194 H CB 1.039 30.787 29.762 -0.024 0.000 1.606 194 H HN 0.195 nan 8.280 nan 0.000 0.558 195 T N 0.941 115.502 114.554 0.011 0.000 2.767 195 T HA 0.271 4.657 4.350 0.060 0.000 0.284 195 T C -2.616 172.067 174.700 -0.027 0.000 0.973 195 T CA -2.304 59.785 62.100 -0.018 0.000 0.996 195 T CB 0.977 69.804 68.868 -0.068 0.000 0.927 195 T HN -0.071 nan 8.240 nan 0.000 0.456 196 P HA 0.053 nan 4.420 nan 0.000 0.264 196 P C -1.728 175.570 177.300 -0.003 0.000 1.173 196 P CA -1.063 62.036 63.100 -0.001 0.000 0.761 196 P CB 0.214 31.916 31.700 0.004 0.000 0.794 197 P HA -0.224 nan 4.420 nan 0.000 0.217 197 P C 0.686 178.006 177.300 0.034 0.000 1.148 197 P CA 1.613 64.725 63.100 0.020 0.000 0.828 197 P CB 0.070 31.783 31.700 0.021 0.000 0.783 198 D N 0.345 120.761 120.400 0.027 0.000 2.097 198 D HA -0.096 4.580 4.640 0.060 0.000 0.197 198 D C 2.097 178.420 176.300 0.037 0.000 0.984 198 D CA 1.437 55.455 54.000 0.031 0.000 0.826 198 D CB -0.434 40.379 40.800 0.022 0.000 0.973 198 D HN 0.131 nan 8.370 nan 0.000 0.460 199 A N 1.569 124.406 122.820 0.027 0.000 1.972 199 A HA -0.166 4.190 4.320 0.060 0.000 0.219 199 A C 2.175 179.786 177.584 0.045 0.000 1.169 199 A CA 0.897 52.952 52.037 0.029 0.000 0.635 199 A CB -0.447 18.560 19.000 0.011 0.000 0.810 199 A HN 0.106 nan 8.150 nan 0.000 0.446 200 R N -0.572 119.954 120.500 0.043 0.000 2.120 200 R HA -0.078 4.298 4.340 0.060 0.000 0.234 200 R C 1.888 178.324 176.300 0.227 0.000 1.123 200 R CA 1.357 57.517 56.100 0.101 0.000 0.975 200 R CB -0.511 29.837 30.300 0.080 0.000 0.866 200 R HN 0.420 nan 8.270 nan 0.000 0.446 201 V N 1.124 121.125 119.914 0.146 0.000 2.515 201 V HA -0.206 3.950 4.120 0.060 0.000 0.250 201 V C 2.245 178.403 176.094 0.107 0.000 1.058 201 V CA 1.550 63.922 62.300 0.120 0.000 1.064 201 V CB -0.365 31.503 31.823 0.075 0.000 0.675 201 V HN 0.284 nan 8.190 nan 0.000 0.461 202 Q N -0.508 119.348 119.800 0.094 0.000 2.245 202 Q HA -0.018 4.358 4.340 0.060 0.000 0.201 202 Q C 2.391 178.454 176.000 0.106 0.000 0.955 202 Q CA 0.910 56.762 55.803 0.082 0.000 0.870 202 Q CB -0.403 28.371 28.738 0.060 0.000 0.945 202 Q HN 0.555 nan 8.270 nan 0.000 0.461 203 V N 1.376 121.374 119.914 0.140 0.000 2.287 203 V HA -0.270 3.886 4.120 0.060 0.000 0.248 203 V C 2.365 178.580 176.094 0.202 0.000 1.053 203 V CA 1.565 63.969 62.300 0.173 0.000 1.027 203 V CB -0.630 31.331 31.823 0.230 0.000 0.646 203 V HN 0.259 nan 8.190 nan 0.000 0.447 204 L N -0.628 120.715 121.223 0.201 0.000 2.056 204 L HA -0.125 4.251 4.340 0.060 0.000 0.207 204 L C 2.711 179.665 176.870 0.141 0.000 1.078 204 L CA 1.287 56.214 54.840 0.144 0.000 0.749 204 L CB -0.680 41.404 42.059 0.042 0.000 0.901 204 L HN 0.278 nan 8.230 nan 0.000 0.433 205 E N 0.383 120.642 120.200 0.099 0.000 2.077 205 E HA -0.155 4.231 4.350 0.060 0.000 0.193 205 E C 2.231 178.878 176.600 0.077 0.000 0.989 205 E CA 1.344 57.784 56.400 0.067 0.000 0.800 205 E CB -0.485 29.245 29.700 0.051 0.000 0.746 205 E HN 0.506 nan 8.360 nan 0.000 0.452 206 G N 0.645 109.508 108.800 0.106 0.000 2.418 206 G HA2 -0.264 3.732 3.960 0.060 0.000 0.217 206 G HA3 -0.264 3.732 3.960 0.060 0.000 0.217 206 G C 1.459 176.466 174.900 0.179 0.000 1.158 206 G CA 0.646 45.814 45.100 0.114 0.000 0.771 206 G HN 0.388 nan 8.290 nan 0.000 0.545 207 W N 1.698 122.987 121.300 -0.018 0.000 2.338 207 W HA -0.115 4.583 4.660 0.063 0.000 0.304 207 W C 2.266 178.751 176.519 -0.056 0.000 1.212 207 W CA 1.364 58.683 57.345 -0.043 0.000 1.264 207 W CB 0.093 29.516 29.460 -0.062 0.000 1.142 207 W HN 0.221 nan 8.180 nan 0.000 0.512 208 K N 0.375 120.723 120.400 -0.085 0.000 2.148 208 K HA -0.191 4.165 4.320 0.060 0.000 0.204 208 K C 2.024 178.527 176.600 -0.162 0.000 1.050 208 K CA 1.264 57.404 56.287 -0.246 0.000 0.942 208 K CB -0.386 32.021 32.500 -0.155 0.000 0.724 208 K HN 0.095 nan 8.250 nan 0.000 0.446 209 K N 1.862 122.226 120.400 -0.061 0.000 2.002 209 K HA -0.204 4.151 4.320 0.060 0.000 0.209 209 K C 2.330 178.908 176.600 -0.038 0.000 1.048 209 K CA 1.400 57.668 56.287 -0.032 0.000 0.930 209 K CB -0.041 32.465 32.500 0.010 0.000 0.714 209 K HN -0.005 nan 8.250 nan 0.000 0.438 210 R N 0.812 121.302 120.500 -0.017 0.000 2.096 210 R HA -0.148 4.227 4.340 0.060 0.000 0.240 210 R C 2.202 178.447 176.300 -0.091 0.000 1.139 210 R CA 1.826 57.922 56.100 -0.008 0.000 0.952 210 R CB -0.433 29.918 30.300 0.085 0.000 0.854 210 R HN 0.246 nan 8.270 nan 0.000 0.436 211 L N 0.605 121.677 121.223 -0.251 0.000 2.450 211 L HA -0.120 4.255 4.340 0.060 0.000 0.224 211 L C 1.968 178.733 176.870 -0.175 0.000 1.149 211 L CA 1.089 55.733 54.840 -0.327 0.000 0.816 211 L CB -0.336 41.368 42.059 -0.591 0.000 0.932 211 L HN 0.347 nan 8.230 nan 0.000 0.449 212 E N -0.321 119.823 120.200 -0.093 0.000 2.208 212 E HA -0.125 4.261 4.350 0.060 0.000 0.193 212 E C 1.382 178.013 176.600 0.053 0.000 0.988 212 E CA 1.565 57.957 56.400 -0.015 0.000 0.828 212 E CB 0.142 29.834 29.700 -0.014 0.000 0.763 212 E HN 0.522 nan 8.360 nan 0.000 0.478 213 T N -2.522 112.063 114.554 0.052 0.000 3.200 213 T HA 0.131 4.517 4.350 0.060 0.000 0.284 213 T C 1.656 176.435 174.700 0.132 0.000 1.009 213 T CA 0.185 62.347 62.100 0.104 0.000 0.907 213 T CB 0.023 68.936 68.868 0.075 0.000 1.120 213 T HN 0.037 nan 8.240 nan 0.000 0.534 214 V N -1.696 118.285 119.914 0.111 0.000 2.313 214 V HA -0.198 3.958 4.120 0.060 0.000 0.253 214 V C 2.065 178.302 176.094 0.239 0.000 1.070 214 V CA 1.606 63.981 62.300 0.125 0.000 1.057 214 V CB -1.374 30.473 31.823 0.040 0.000 0.653 214 V HN 0.763 nan 8.190 nan 0.000 0.450 215 W N 1.370 122.761 121.300 0.153 0.000 2.721 215 W HA -0.004 4.691 4.660 0.058 0.000 0.245 215 W C 1.797 178.387 176.519 0.119 0.000 1.276 215 W CA 1.416 58.871 57.345 0.183 0.000 1.342 215 W CB 0.123 29.748 29.460 0.274 0.000 1.135 215 W HN 0.457 nan 8.180 nan 0.000 0.654 216 E N -0.009 120.292 120.200 0.168 0.000 2.474 216 E HA 0.007 4.393 4.350 0.060 0.000 0.195 216 E C 0.015 176.626 176.600 0.019 0.000 1.039 216 E CA -0.034 56.410 56.400 0.074 0.000 0.881 216 E CB 0.296 30.064 29.700 0.112 0.000 0.970 216 E HN 0.289 nan 8.360 nan 0.000 0.486 217 E N 0.738 120.944 120.200 0.010 0.000 2.349 217 E HA 0.225 4.611 4.350 0.060 0.000 0.262 217 E C -0.384 176.207 176.600 -0.016 0.000 1.088 217 E CA -0.209 56.197 56.400 0.009 0.000 0.899 217 E CB 1.241 30.959 29.700 0.029 0.000 1.044 217 E HN -0.113 nan 8.360 nan 0.000 0.420 218 S N 1.994 117.698 115.700 0.007 0.000 2.601 218 S HA 0.294 4.800 4.470 0.060 0.000 0.271 218 S C -2.130 172.491 174.600 0.036 0.000 1.305 218 S CA -1.173 57.036 58.200 0.015 0.000 1.022 218 S CB 0.665 63.883 63.200 0.028 0.000 0.940 218 S HN 0.331 nan 8.310 nan 0.000 0.525 219 P HA 0.349 nan 4.420 nan 0.000 0.278 219 P C -0.606 176.763 177.300 0.115 0.000 1.266 219 P CA -0.736 62.426 63.100 0.104 0.000 0.807 219 P CB 0.405 32.187 31.700 0.138 0.000 1.094 220 L N 0.171 121.470 121.223 0.127 0.000 2.473 220 L HA 0.156 4.532 4.340 0.060 0.000 0.268 220 L C 0.477 177.342 176.870 -0.008 0.000 1.215 220 L CA -0.308 54.544 54.840 0.020 0.000 0.823 220 L CB -0.177 41.828 42.059 -0.089 0.000 1.099 220 L HN 0.385 nan 8.230 nan 0.000 0.483 221 Y N 1.451 121.615 120.300 -0.227 0.000 2.313 221 Y HA 0.460 5.047 4.550 0.061 0.000 0.332 221 Y C -0.921 174.755 175.900 -0.373 0.000 1.071 221 Y CA -0.477 57.534 58.100 -0.148 0.000 1.169 221 Y CB 0.613 39.032 38.460 -0.070 0.000 1.192 221 Y HN 0.185 nan 8.280 nan 0.000 0.487 222 F N 3.624 123.137 119.950 -0.728 0.000 2.565 222 F HA 0.665 5.225 4.527 0.055 0.000 0.313 222 F C 0.007 175.355 175.800 -0.755 0.000 1.091 222 F CA -1.211 56.504 58.000 -0.475 0.000 0.915 222 F CB 1.463 40.392 39.000 -0.119 0.000 1.208 222 F HN 0.657 nan 8.300 nan 0.000 0.453 223 A N 3.563 126.298 122.820 -0.141 0.000 2.524 223 A HA 0.483 4.839 4.320 0.060 0.000 0.250 223 A C -2.372 175.257 177.584 0.075 0.000 1.078 223 A CA -1.046 50.992 52.037 0.001 0.000 0.761 223 A CB -0.741 18.346 19.000 0.144 0.000 1.012 223 A HN 0.424 nan 8.150 nan 0.000 0.500 224 P HA 0.114 nan 4.420 nan 0.000 0.270 224 P C 0.921 178.323 177.300 0.170 0.000 1.223 224 P CA 0.082 63.242 63.100 0.100 0.000 0.785 224 P CB 0.613 32.370 31.700 0.096 0.000 0.923 225 S N -0.970 114.818 115.700 0.148 0.000 2.522 225 S HA -0.099 4.407 4.470 0.060 0.000 0.227 225 S C 1.520 176.262 174.600 0.237 0.000 0.986 225 S CA 0.842 59.167 58.200 0.209 0.000 0.929 225 S CB -1.235 62.029 63.200 0.107 0.000 0.769 225 S HN 0.502 nan 8.310 nan 0.000 0.529 226 S N 1.696 117.480 115.700 0.140 0.000 2.555 226 S HA 0.186 4.692 4.470 0.060 0.000 0.230 226 S C 1.458 176.087 174.600 0.048 0.000 0.978 226 S CA 0.222 58.475 58.200 0.089 0.000 0.934 226 S CB -0.772 62.462 63.200 0.056 0.000 0.766 226 S HN 0.556 nan 8.310 nan 0.000 0.533 227 L N -0.479 120.748 121.223 0.007 0.000 2.554 227 L HA 0.340 4.715 4.340 0.060 0.000 0.226 227 L C -0.111 176.567 176.870 -0.321 0.000 1.137 227 L CA 0.213 54.923 54.840 -0.217 0.000 0.863 227 L CB -0.212 41.589 42.059 -0.431 0.000 0.985 227 L HN 0.266 nan 8.230 nan 0.000 0.451 228 F N -1.336 118.592 119.950 -0.036 0.000 2.523 228 F HA 0.306 4.870 4.527 0.062 0.000 0.329 228 F C 0.482 176.255 175.800 -0.046 0.000 1.061 228 F CA -0.939 57.040 58.000 -0.035 0.000 0.967 228 F CB 1.139 40.134 39.000 -0.009 0.000 1.218 228 F HN -0.247 nan 8.300 nan 0.000 0.480 229 D N 2.774 123.249 120.400 0.126 0.000 2.443 229 D HA 0.265 4.941 4.640 0.060 0.000 0.221 229 D C -0.621 175.569 176.300 -0.183 0.000 1.097 229 D CA -0.045 53.939 54.000 -0.027 0.000 0.865 229 D CB 0.806 41.568 40.800 -0.063 0.000 1.034 229 D HN 0.375 nan 8.370 nan 0.000 0.511 230 L N 5.442 126.562 121.223 -0.171 0.000 2.422 230 L HA 0.265 4.641 4.340 0.060 0.000 0.256 230 L C 0.415 176.925 176.870 -0.600 0.000 1.202 230 L CA -0.320 54.329 54.840 -0.319 0.000 1.119 230 L CB -0.570 41.540 42.059 0.085 0.000 1.383 230 L HN 0.304 nan 8.230 nan 0.000 0.411 231 N N -0.420 117.531 118.700 -1.250 0.000 2.859 231 N HA 0.139 4.914 4.740 0.060 0.000 0.250 231 N C -0.125 174.833 175.510 -0.919 0.000 1.341 231 N CA -0.793 51.758 53.050 -0.833 0.000 0.881 231 N CB 0.788 39.107 38.487 -0.280 0.000 1.516 231 N HN -0.110 nan 8.380 nan 0.000 0.503 232 F N 0.497 120.317 119.950 -0.216 0.000 2.502 232 F HA 0.016 4.578 4.527 0.058 0.000 0.298 232 F C 2.642 178.404 175.800 -0.062 0.000 1.111 232 F CA 0.778 58.762 58.000 -0.026 0.000 1.445 232 F CB 0.017 39.089 39.000 0.120 0.000 1.081 232 F HN 0.555 nan 8.300 nan 0.000 0.558 233 Q N 0.309 120.138 119.800 0.048 0.000 2.016 233 Q HA -0.082 4.294 4.340 0.060 0.000 0.200 233 Q C 2.491 178.475 176.000 -0.027 0.000 0.978 233 Q CA 1.732 57.549 55.803 0.023 0.000 0.833 233 Q CB -0.542 28.200 28.738 0.007 0.000 0.895 233 Q HN 0.330 nan 8.270 nan 0.000 0.427 234 A N -0.755 122.001 122.820 -0.107 0.000 2.019 234 A HA 0.099 4.455 4.320 0.060 0.000 0.219 234 A C 1.629 179.162 177.584 -0.084 0.000 1.164 234 A CA 1.424 53.397 52.037 -0.105 0.000 0.644 234 A CB -0.748 18.161 19.000 -0.151 0.000 0.805 234 A HN 0.577 nan 8.150 nan 0.000 0.449 235 G N -3.189 105.535 108.800 -0.127 0.000 2.141 235 G HA2 -0.179 3.817 3.960 0.060 0.000 0.231 235 G HA3 -0.179 3.817 3.960 0.060 0.000 0.231 235 G C 0.377 175.315 174.900 0.063 0.000 0.984 235 G CA -0.089 45.019 45.100 0.014 0.000 0.660 235 G HN 0.957 nan 8.290 nan 0.000 0.525 236 F N -1.791 118.120 119.950 -0.065 0.000 3.074 236 F HA -0.187 4.379 4.527 0.064 0.000 0.287 236 F C 0.945 176.793 175.800 0.082 0.000 0.932 236 F CA 1.098 59.065 58.000 -0.055 0.000 0.995 236 F CB -1.626 37.273 39.000 -0.168 0.000 0.966 236 F HN 0.401 nan 8.300 nan 0.000 0.721 237 L N 0.235 121.576 121.223 0.197 0.000 2.334 237 L HA 0.536 4.912 4.340 0.060 0.000 0.270 237 L C 0.632 177.655 176.870 0.255 0.000 1.018 237 L CA -1.347 53.645 54.840 0.254 0.000 0.811 237 L CB 1.390 43.520 42.059 0.117 0.000 1.271 237 L HN -0.034 nan 8.230 nan 0.000 0.443 238 L N 2.186 123.485 121.223 0.127 0.000 2.578 238 L HA -0.034 4.341 4.340 0.060 0.000 0.279 238 L C 0.575 177.363 176.870 -0.137 0.000 1.227 238 L CA 0.275 54.962 54.840 -0.255 0.000 0.900 238 L CB -0.183 41.661 42.059 -0.359 0.000 1.144 238 L HN 0.501 nan 8.230 nan 0.000 0.496 239 K N 3.085 123.394 120.400 -0.151 0.000 2.561 239 K HA -0.141 4.215 4.320 0.060 0.000 0.280 239 K C 0.893 177.445 176.600 -0.081 0.000 0.975 239 K CA 0.247 56.479 56.287 -0.092 0.000 1.024 239 K CB 0.491 32.937 32.500 -0.091 0.000 0.883 239 K HN 0.384 nan 8.250 nan 0.000 0.496 240 K N 2.190 122.558 120.400 -0.053 0.000 2.147 240 K HA -0.181 4.175 4.320 0.060 0.000 0.205 240 K C 1.456 178.028 176.600 -0.046 0.000 1.049 240 K CA 1.583 57.844 56.287 -0.044 0.000 0.936 240 K CB 0.091 32.573 32.500 -0.030 0.000 0.722 240 K HN 0.461 nan 8.250 nan 0.000 0.446 241 E N -0.010 120.162 120.200 -0.047 0.000 2.077 241 E HA -0.154 4.232 4.350 0.060 0.000 0.193 241 E C 1.877 178.444 176.600 -0.056 0.000 0.989 241 E CA 1.170 57.544 56.400 -0.044 0.000 0.800 241 E CB -0.264 29.413 29.700 -0.039 0.000 0.746 241 E HN -0.012 nan 8.360 nan 0.000 0.452 242 V N 1.215 121.081 119.914 -0.080 0.000 2.427 242 V HA -0.278 3.877 4.120 0.060 0.000 0.248 242 V C 2.237 178.275 176.094 -0.094 0.000 1.051 242 V CA 1.857 64.096 62.300 -0.101 0.000 1.048 242 V CB -0.586 31.137 31.823 -0.166 0.000 0.666 242 V HN 0.271 nan 8.190 nan 0.000 0.456 243 Q N -0.554 119.193 119.800 -0.090 0.000 2.135 243 Q HA -0.219 4.157 4.340 0.060 0.000 0.204 243 Q C 2.361 178.332 176.000 -0.048 0.000 0.981 243 Q CA 1.504 57.266 55.803 -0.069 0.000 0.856 243 Q CB -0.146 28.558 28.738 -0.058 0.000 0.902 243 Q HN 0.653 nan 8.270 nan 0.000 0.425 244 E N 0.941 121.115 120.200 -0.043 0.000 2.028 244 E HA -0.172 4.214 4.350 0.060 0.000 0.191 244 E C 1.904 178.485 176.600 -0.031 0.000 0.988 244 E CA 1.031 57.411 56.400 -0.032 0.000 0.799 244 E CB -0.046 29.637 29.700 -0.029 0.000 0.755 244 E HN 0.444 nan 8.360 nan 0.000 0.447 245 E N 0.837 121.016 120.200 -0.034 0.000 2.070 245 E HA -0.209 4.177 4.350 0.060 0.000 0.197 245 E C 2.115 178.698 176.600 -0.028 0.000 1.004 245 E CA 0.880 57.263 56.400 -0.030 0.000 0.805 245 E CB -0.054 29.627 29.700 -0.032 0.000 0.744 245 E HN 0.130 nan 8.360 nan 0.000 0.451 246 Q N 0.753 120.532 119.800 -0.035 0.000 2.297 246 Q HA -0.138 4.238 4.340 0.060 0.000 0.208 246 Q C 1.789 177.774 176.000 -0.025 0.000 0.981 246 Q CA 0.937 56.722 55.803 -0.029 0.000 0.876 246 Q CB -0.133 28.581 28.738 -0.040 0.000 0.921 246 Q HN 0.263 nan 8.270 nan 0.000 0.446 247 K N 0.645 121.029 120.400 -0.027 0.000 2.211 247 K HA -0.138 4.218 4.320 0.060 0.000 0.204 247 K C 1.586 178.170 176.600 -0.027 0.000 1.047 247 K CA 1.012 57.284 56.287 -0.025 0.000 0.935 247 K CB 0.127 32.613 32.500 -0.023 0.000 0.728 247 K HN 0.118 nan 8.250 nan 0.000 0.452 248 K N 0.287 120.673 120.400 -0.024 0.000 2.459 248 K HA 0.038 4.394 4.320 0.060 0.000 0.193 248 K C -0.015 176.569 176.600 -0.026 0.000 1.030 248 K CA 0.087 56.360 56.287 -0.024 0.000 1.026 248 K CB 0.183 32.672 32.500 -0.018 0.000 0.809 248 K HN 0.103 nan 8.250 nan 0.000 0.504 249 N N 1.626 120.311 118.700 -0.023 0.000 2.479 249 N HA 0.022 4.797 4.740 0.060 0.000 0.285 249 N C 0.408 175.878 175.510 -0.067 0.000 1.075 249 N CA 0.000 53.039 53.050 -0.018 0.000 0.967 249 N CB 1.690 40.186 38.487 0.015 0.000 1.137 249 N HN -0.039 nan 8.380 nan 0.000 0.472 250 K N 1.294 121.619 120.400 -0.125 0.000 2.097 250 K HA 0.030 4.386 4.320 0.060 0.000 0.205 250 K C -0.235 176.083 176.600 -0.470 0.000 1.050 250 K CA 1.042 57.123 56.287 -0.344 0.000 0.938 250 K CB 0.180 32.370 32.500 -0.517 0.000 0.718 250 K HN 0.343 nan 8.250 nan 0.000 0.442 251 F N -0.002 119.945 119.950 -0.005 0.000 2.470 251 F HA 0.380 4.943 4.527 0.059 0.000 0.329 251 F C 1.096 176.903 175.800 0.012 0.000 1.072 251 F CA -0.905 57.096 58.000 0.002 0.000 0.989 251 F CB 0.986 39.981 39.000 -0.008 0.000 1.193 251 F HN -0.075 nan 8.300 nan 0.000 0.481 252 G N 0.973 109.910 108.800 0.228 0.000 2.667 252 G HA2 0.266 4.262 3.960 0.060 0.000 0.250 252 G HA3 0.266 4.262 3.960 0.060 0.000 0.250 252 G C 0.647 175.648 174.900 0.167 0.000 1.212 252 G CA -0.486 44.714 45.100 0.166 0.000 0.874 252 G HN 0.750 nan 8.290 nan 0.000 0.561 253 L N 0.096 121.416 121.223 0.163 0.000 2.341 253 L HA 0.172 4.548 4.340 0.060 0.000 0.214 253 L C 1.484 178.531 176.870 0.295 0.000 1.115 253 L CA 1.126 56.100 54.840 0.223 0.000 0.820 253 L CB -0.320 41.877 42.059 0.230 0.000 0.944 253 L HN 0.754 nan 8.230 nan 0.000 0.452 254 S N -3.989 111.829 115.700 0.197 0.000 2.655 254 S HA 0.143 4.649 4.470 0.060 0.000 0.273 254 S C 0.353 174.905 174.600 -0.079 0.000 1.177 254 S CA -0.379 57.892 58.200 0.117 0.000 0.918 254 S CB 0.826 64.148 63.200 0.203 0.000 1.217 254 S HN -0.296 nan 8.310 nan 0.000 0.492 255 V N 1.414 121.149 119.914 -0.300 0.000 2.270 255 V HA 0.103 4.259 4.120 0.060 0.000 0.245 255 V C 2.748 178.352 176.094 -0.817 0.000 1.043 255 V CA 2.513 64.526 62.300 -0.478 0.000 1.014 255 V CB -1.454 30.139 31.823 -0.383 0.000 0.645 255 V HN 1.057 nan 8.190 nan 0.000 0.447 256 G N -1.517 106.152 108.800 -1.884 0.000 2.464 256 G HA2 -0.154 3.842 3.960 0.060 0.000 0.217 256 G HA3 -0.154 3.842 3.960 0.060 0.000 0.217 256 G C 0.859 175.428 174.900 -0.551 0.000 1.138 256 G CA 0.203 44.549 45.100 -1.257 0.000 0.793 256 G HN 0.671 nan 8.290 nan 0.000 0.539 257 H N -0.543 118.366 119.070 -0.268 0.000 2.533 257 H HA 0.218 4.813 4.556 0.065 0.000 0.281 257 H C 1.554 176.842 175.328 -0.066 0.000 1.238 257 H CA -0.289 55.706 56.048 -0.088 0.000 1.024 257 H CB 0.138 29.948 29.762 0.081 0.000 1.604 257 H HN 0.651 nan 8.280 nan 0.000 0.531 258 H N -0.483 118.586 119.070 -0.001 0.000 2.457 258 H HA -0.038 4.552 4.556 0.057 0.000 0.294 258 H C 1.003 176.352 175.328 0.036 0.000 1.064 258 H CA 0.817 56.869 56.048 0.005 0.000 1.330 258 H CB -0.015 29.723 29.762 -0.040 0.000 1.395 258 H HN 0.298 nan 8.280 nan 0.000 0.541 259 L N 0.035 121.153 121.223 -0.176 0.000 3.865 259 L HA -0.267 4.109 4.340 0.060 0.000 0.408 259 L C 1.500 178.390 176.870 0.035 0.000 1.209 259 L CA 0.515 55.308 54.840 -0.079 0.000 0.940 259 L CB -1.929 40.127 42.059 -0.006 0.000 1.971 259 L HN 0.900 nan 8.230 nan 0.000 0.899 260 G N -1.400 107.519 108.800 0.197 0.000 2.212 260 G HA2 -0.323 3.673 3.960 0.060 0.000 0.266 260 G HA3 -0.323 3.673 3.960 0.060 0.000 0.266 260 G C 0.533 175.504 174.900 0.119 0.000 0.978 260 G CA 1.129 46.337 45.100 0.180 0.000 0.632 260 G HN 0.502 nan 8.290 nan 0.000 0.537 261 K N 0.191 120.658 120.400 0.112 0.000 2.526 261 K HA 0.643 4.999 4.320 0.060 0.000 0.256 261 K C 0.539 177.170 176.600 0.051 0.000 1.035 261 K CA -0.370 55.941 56.287 0.039 0.000 1.011 261 K CB 0.527 33.032 32.500 0.009 0.000 1.343 261 K HN 0.079 nan 8.250 nan 0.000 0.510 262 S N 0.792 116.494 115.700 0.004 0.000 2.549 262 S HA 0.130 4.636 4.470 0.060 0.000 0.283 262 S C 0.275 175.017 174.600 0.236 0.000 1.320 262 S CA -0.389 57.862 58.200 0.085 0.000 1.058 262 S CB -0.027 63.175 63.200 0.003 0.000 0.882 262 S HN 0.252 nan 8.310 nan 0.000 0.498 263 I N 5.458 126.131 120.570 0.172 0.000 2.471 263 I HA 0.110 4.316 4.170 0.060 0.000 0.286 263 I C -1.091 175.115 176.117 0.148 0.000 1.079 263 I CA -1.839 59.541 61.300 0.135 0.000 1.398 263 I CB 0.946 38.965 38.000 0.032 0.000 1.403 263 I HN 0.507 nan 8.210 nan 0.000 0.530 264 P HA -0.186 nan 4.420 nan 0.000 0.217 264 P C -0.151 176.968 177.300 -0.302 0.000 1.151 264 P CA 1.087 64.081 63.100 -0.177 0.000 0.849 264 P CB 0.132 31.749 31.700 -0.139 0.000 0.787 265 A N -1.121 121.622 122.820 -0.128 0.000 2.252 265 A HA 0.108 4.464 4.320 0.060 0.000 0.636 265 A C -0.296 177.248 177.584 -0.067 0.000 0.140 265 A CA -0.186 51.791 52.037 -0.099 0.000 0.148 265 A CB -1.728 17.184 19.000 -0.147 0.000 3.671 265 A HN 0.159 nan 8.150 nan 0.000 0.521 266 D N 0.428 120.815 120.400 -0.022 0.000 2.686 266 D HA -0.229 4.447 4.640 0.060 0.000 0.235 266 D C 0.944 177.242 176.300 -0.002 0.000 1.160 266 D CA 1.719 55.719 54.000 -0.000 0.000 0.645 266 D CB -0.896 39.904 40.800 0.000 0.000 1.039 266 D HN 0.952 nan 8.370 nan 0.000 0.423 267 N N 0.118 118.819 118.700 0.002 0.000 2.149 267 N HA -0.197 4.579 4.740 0.060 0.000 0.188 267 N C 1.380 176.889 175.510 -0.002 0.000 1.019 267 N CA 1.429 54.483 53.050 0.006 0.000 0.857 267 N CB 0.207 38.712 38.487 0.030 0.000 0.997 267 N HN 0.169 nan 8.380 nan 0.000 0.426 268 Q N -0.788 119.036 119.800 0.039 0.000 2.356 268 Q HA 0.249 4.625 4.340 0.060 0.000 0.205 268 Q C 1.266 177.296 176.000 0.050 0.000 0.901 268 Q CA 0.228 56.068 55.803 0.061 0.000 0.938 268 Q CB 0.816 29.645 28.738 0.152 0.000 1.081 268 Q HN 0.558 nan 8.270 nan 0.000 0.517 269 I N -0.827 119.764 120.570 0.036 0.000 4.032 269 I HA 0.075 4.281 4.170 0.060 0.000 0.313 269 I C 0.077 176.209 176.117 0.025 0.000 1.272 269 I CA 0.357 61.676 61.300 0.031 0.000 1.307 269 I CB 0.708 38.732 38.000 0.039 0.000 1.155 269 I HN -0.179 nan 8.210 nan 0.000 0.431 270 K N 1.438 121.848 120.400 0.016 0.000 2.397 270 K HA 0.650 5.005 4.320 0.060 0.000 0.253 270 K C -0.603 176.004 176.600 0.011 0.000 0.932 270 K CA -0.547 55.748 56.287 0.013 0.000 0.795 270 K CB 2.668 35.171 32.500 0.005 0.000 1.159 270 K HN -0.007 nan 8.250 nan 0.000 0.424 271 A N 3.009 125.841 122.820 0.021 0.000 2.366 271 A HA 0.454 4.810 4.320 0.060 0.000 0.249 271 A C -0.333 177.263 177.584 0.019 0.000 1.084 271 A CA 0.159 52.214 52.037 0.029 0.000 0.794 271 A CB 0.080 19.103 19.000 0.039 0.000 1.034 271 A HN 0.928 nan 8.150 nan 0.000 0.491 272 R N -1.242 119.281 120.500 0.037 0.000 1.375 272 R HA -0.128 4.248 4.340 0.060 0.000 0.445 272 R C -0.625 175.652 176.300 -0.039 0.000 1.333 272 R CA 1.159 57.271 56.100 0.020 0.000 1.298 272 R CB -0.535 29.770 30.300 0.008 0.000 3.461 272 R HN 1.081 nan 8.270 nan 0.000 0.516 273 K N 0.000 120.341 120.400 -0.098 0.000 2.780 273 K HA 0.000 4.356 4.320 0.060 0.000 0.191 273 K CA 0.000 56.152 56.287 -0.226 0.000 0.838 273 K CB 0.000 32.169 32.500 -0.552 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543