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 3ork_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMTTPSHLS DRYELGEILG FGGMSEVHLA RDLRDHRDVA VKVLRADLAR DATA SEQUENCE DPSFYLRFRR EAQNAAALNH PAIVAVYDTG EAETPAGPLP YIVMEYVDGV DATA SEQUENCE TLRDIVHTEG PMTPKRAIEV IADACQALNF SHQNGIIHRD VKPANIMISA DATA SEQUENCE TNAVKVMDFG IAXXXXXXXX XXXXXXXXXX TAQYLSPEQA RGDSVDARSD DATA SEQUENCE VYSLGCVLYE VLTGEPPFTG DSPVSVAYQH VREDPIPPSA RHEGLSADLD DATA SEQUENCE AVVLKALAKN PENRYQTAAE MRADLVRVHN GEPPEAPKVL TD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.652 174.600 0.087 0.000 1.055 -1 S CA 0.000 58.213 58.200 0.022 0.000 1.107 -1 S CB 0.000 63.230 63.200 0.050 0.000 0.593 0 H N 0.585 119.647 119.070 -0.013 0.000 2.907 0 H HA 0.631 5.164 4.556 -0.038 0.000 0.233 0 H C -0.223 175.096 175.328 -0.014 0.000 1.285 0 H CA -0.386 55.654 56.048 -0.014 0.000 0.981 0 H CB -0.456 29.299 29.762 -0.012 0.000 2.255 0 H HN 0.329 nan 8.280 nan 0.000 0.601 1 M N 2.049 121.596 119.600 -0.089 0.000 2.251 1 M HA 0.237 4.693 4.480 -0.040 0.000 0.343 1 M C -0.780 175.518 176.300 -0.003 0.000 1.245 1 M CA 1.063 56.330 55.300 -0.056 0.000 1.061 1 M CB 0.505 33.071 32.600 -0.058 0.000 1.723 1 M HN 0.442 nan 8.290 nan 0.000 0.449 2 T N 3.968 118.524 114.554 0.003 0.000 2.893 2 T HA 0.411 4.738 4.350 -0.040 0.000 0.293 2 T C -0.788 173.907 174.700 -0.009 0.000 1.027 2 T CA -0.699 61.407 62.100 0.010 0.000 0.988 2 T CB 1.415 70.299 68.868 0.027 0.000 1.043 2 T HN 0.678 nan 8.240 nan 0.000 0.461 3 T N 5.764 120.307 114.554 -0.018 0.000 2.779 3 T HA 0.325 4.651 4.350 -0.040 0.000 0.296 3 T C -2.042 172.611 174.700 -0.079 0.000 0.938 3 T CA -0.857 61.204 62.100 -0.065 0.000 1.119 3 T CB 0.338 69.146 68.868 -0.100 0.000 0.891 3 T HN 0.350 nan 8.240 nan 0.000 0.526 4 P HA 0.150 nan 4.420 nan 0.000 0.272 4 P C 0.881 178.128 177.300 -0.088 0.000 1.240 4 P CA -0.441 62.631 63.100 -0.047 0.000 0.791 4 P CB 0.671 32.362 31.700 -0.015 0.000 0.978 5 S N -0.346 115.331 115.700 -0.038 0.000 2.406 5 S HA -0.069 4.378 4.470 -0.040 0.000 0.228 5 S C 0.682 175.121 174.600 -0.269 0.000 1.020 5 S CA 0.686 58.821 58.200 -0.109 0.000 0.965 5 S CB -0.715 62.486 63.200 0.001 0.000 0.798 5 S HN 0.534 nan 8.310 nan 0.000 0.488 6 H N 0.099 119.129 119.070 -0.066 0.000 2.600 6 H HA 0.538 5.071 4.556 -0.040 0.000 0.357 6 H C -1.161 174.125 175.328 -0.069 0.000 1.106 6 H CA -0.820 55.192 56.048 -0.059 0.000 1.193 6 H CB 1.595 31.332 29.762 -0.042 0.000 1.594 6 H HN 0.156 nan 8.280 nan 0.000 0.526 7 L N 1.518 122.754 121.223 0.021 0.000 2.296 7 L HA 0.155 4.471 4.340 -0.040 0.000 0.286 7 L C 0.621 177.554 176.870 0.105 0.000 1.023 7 L CA -0.482 54.342 54.840 -0.027 0.000 0.812 7 L CB 1.695 43.532 42.059 -0.370 0.000 1.223 7 L HN 0.793 nan 8.230 nan 0.000 0.421 8 S N 1.267 117.049 115.700 0.136 0.000 3.521 8 S HA -0.207 4.239 4.470 -0.040 0.000 0.328 8 S C 0.403 175.039 174.600 0.060 0.000 1.165 8 S CA 0.952 59.244 58.200 0.154 0.000 0.941 8 S CB -1.132 62.249 63.200 0.303 0.000 0.951 8 S HN 0.986 nan 8.310 nan 0.000 0.539 9 D N -1.228 119.193 120.400 0.035 0.000 2.955 9 D HA -0.223 4.394 4.640 -0.040 0.000 0.226 9 D C 0.846 177.102 176.300 -0.074 0.000 1.178 9 D CA 1.708 55.696 54.000 -0.021 0.000 0.808 9 D CB -0.560 40.216 40.800 -0.041 0.000 1.099 9 D HN 0.836 nan 8.370 nan 0.000 0.421 10 R N -1.187 119.229 120.500 -0.140 0.000 2.444 10 R HA 0.039 4.355 4.340 -0.040 0.000 0.201 10 R C -0.211 175.812 176.300 -0.463 0.000 0.861 10 R CA 0.018 55.894 56.100 -0.374 0.000 1.034 10 R CB 0.708 30.647 30.300 -0.603 0.000 1.347 10 R HN 0.042 nan 8.270 nan 0.000 0.659 11 Y N 1.775 122.068 120.300 -0.011 0.000 2.342 11 Y HA 0.347 4.874 4.550 -0.038 0.000 0.338 11 Y C -0.695 175.136 175.900 -0.115 0.000 0.965 11 Y CA -0.929 57.129 58.100 -0.071 0.000 1.159 11 Y CB 1.523 39.904 38.460 -0.131 0.000 1.157 11 Y HN 0.031 nan 8.280 nan 0.000 0.486 12 E N 4.634 124.816 120.200 -0.030 0.000 2.115 12 E HA 0.367 4.693 4.350 -0.040 0.000 0.282 12 E C -1.132 175.338 176.600 -0.217 0.000 0.987 12 E CA -0.476 55.753 56.400 -0.285 0.000 0.797 12 E CB 0.635 30.203 29.700 -0.221 0.000 1.086 12 E HN 0.665 nan 8.360 nan 0.000 0.397 13 L N 4.234 125.293 121.223 -0.273 0.000 2.380 13 L HA 0.312 4.628 4.340 -0.040 0.000 0.273 13 L C 0.988 177.783 176.870 -0.124 0.000 1.138 13 L CA -0.189 54.542 54.840 -0.181 0.000 0.832 13 L CB 0.894 42.799 42.059 -0.256 0.000 1.124 13 L HN 0.734 nan 8.230 nan 0.000 0.454 14 G N 2.631 111.395 108.800 -0.060 0.000 3.392 14 G HA2 0.225 4.162 3.960 -0.040 0.000 0.188 14 G HA3 0.225 4.162 3.960 -0.040 0.000 0.188 14 G C -0.339 174.576 174.900 0.025 0.000 1.485 14 G CA -0.346 44.733 45.100 -0.035 0.000 0.943 14 G HN 0.688 nan 8.290 nan 0.000 0.627 15 E N -0.345 119.860 120.200 0.009 0.000 2.373 15 E HA 0.339 4.666 4.350 -0.040 0.000 0.263 15 E C -0.777 175.837 176.600 0.023 0.000 1.073 15 E CA -0.736 55.678 56.400 0.024 0.000 0.894 15 E CB 1.795 31.497 29.700 0.003 0.000 1.008 15 E HN 0.197 nan 8.360 nan 0.000 0.420 16 I N 2.725 123.279 120.570 -0.026 0.000 2.556 16 I HA -0.061 4.085 4.170 -0.040 0.000 0.284 16 I C 0.290 176.353 176.117 -0.090 0.000 1.114 16 I CA 0.123 61.305 61.300 -0.196 0.000 1.418 16 I CB 0.417 38.291 38.000 -0.209 0.000 1.394 16 I HN 0.703 nan 8.210 nan 0.000 0.552 17 L N 6.475 127.643 121.223 -0.092 0.000 2.425 17 L HA 0.517 4.834 4.340 -0.040 0.000 0.215 17 L C 0.992 177.859 176.870 -0.004 0.000 1.065 17 L CA 0.401 55.239 54.840 -0.003 0.000 0.842 17 L CB -0.304 41.787 42.059 0.054 0.000 1.033 17 L HN 0.806 nan 8.230 nan 0.000 0.474 18 G N -0.416 108.374 108.800 -0.018 0.000 2.441 18 G HA2 0.437 4.374 3.960 -0.040 0.000 0.294 18 G HA3 0.437 4.374 3.960 -0.040 0.000 0.294 18 G C -2.018 172.927 174.900 0.075 0.000 1.393 18 G CA -0.422 44.671 45.100 -0.012 0.000 0.796 18 G HN -0.057 nan 8.290 nan 0.000 0.494 19 F N -1.562 118.368 119.950 -0.034 0.000 2.662 19 F HA 0.942 5.444 4.527 -0.043 0.000 0.312 19 F C 0.192 175.993 175.800 0.001 0.000 1.113 19 F CA -0.482 57.507 58.000 -0.019 0.000 0.951 19 F CB 1.456 40.437 39.000 -0.031 0.000 1.344 19 F HN 1.071 nan 8.300 nan 0.000 0.462 20 G N -0.214 108.682 108.800 0.159 0.000 3.166 20 G HA2 0.450 4.386 3.960 -0.040 0.000 0.267 20 G HA3 0.450 4.386 3.960 -0.040 0.000 0.267 20 G C 0.316 175.356 174.900 0.234 0.000 1.256 20 G CA -0.497 44.657 45.100 0.090 0.000 0.859 20 G HN 1.171 nan 8.290 nan 0.000 0.590 21 G N -0.789 108.113 108.800 0.169 0.000 2.598 21 G HA2 0.112 4.048 3.960 -0.040 0.000 0.215 21 G HA3 0.112 4.048 3.960 -0.040 0.000 0.215 21 G C 1.146 176.149 174.900 0.171 0.000 1.131 21 G CA 1.312 46.520 45.100 0.180 0.000 0.785 21 G HN 0.416 nan 8.290 nan 0.000 0.539 22 M N -0.678 119.036 119.600 0.189 0.000 2.211 22 M HA 0.351 4.807 4.480 -0.040 0.000 0.338 22 M C -0.476 175.950 176.300 0.211 0.000 0.893 22 M CA 0.174 55.597 55.300 0.205 0.000 1.096 22 M CB 1.146 33.972 32.600 0.376 0.000 1.923 22 M HN 0.006 nan 8.290 nan 0.000 0.656 23 S N 1.026 116.857 115.700 0.219 0.000 2.599 23 S HA 0.488 4.935 4.470 -0.040 0.000 0.294 23 S C -1.224 173.491 174.600 0.191 0.000 1.094 23 S CA -0.910 57.433 58.200 0.239 0.000 0.931 23 S CB 1.884 65.280 63.200 0.326 0.000 1.093 23 S HN 0.375 nan 8.310 nan 0.000 0.488 24 E N 0.113 120.415 120.200 0.170 0.000 2.199 24 E HA 0.681 5.007 4.350 -0.040 0.000 0.269 24 E C -1.449 175.233 176.600 0.137 0.000 0.899 24 E CA -0.939 55.542 56.400 0.136 0.000 0.772 24 E CB 1.425 31.191 29.700 0.110 0.000 1.155 24 E HN 0.217 nan 8.360 nan 0.000 0.408 25 V N 3.496 123.428 119.914 0.029 0.000 2.448 25 V HA 0.291 4.387 4.120 -0.040 0.000 0.295 25 V C -0.415 175.633 176.094 -0.076 0.000 1.025 25 V CA -0.690 61.646 62.300 0.060 0.000 0.859 25 V CB 1.193 33.055 31.823 0.066 0.000 0.988 25 V HN 0.698 nan 8.190 nan 0.000 0.431 26 H N 3.626 122.709 119.070 0.022 0.000 2.524 26 H HA 0.439 4.971 4.556 -0.041 0.000 0.353 26 H C -0.656 174.644 175.328 -0.047 0.000 1.136 26 H CA -0.904 55.135 56.048 -0.014 0.000 1.193 26 H CB 2.735 32.472 29.762 -0.043 0.000 1.558 26 H HN 0.475 nan 8.280 nan 0.000 0.515 27 L N 2.279 123.511 121.223 0.015 0.000 2.416 27 L HA 0.398 4.714 4.340 -0.040 0.000 0.272 27 L C -0.286 176.531 176.870 -0.087 0.000 1.161 27 L CA 0.184 54.932 54.840 -0.152 0.000 0.845 27 L CB -0.052 41.831 42.059 -0.293 0.000 1.119 27 L HN 0.785 nan 8.230 nan 0.000 0.464 28 A N 4.654 127.415 122.820 -0.097 0.000 2.556 28 A HA 0.820 5.116 4.320 -0.040 0.000 0.294 28 A C -1.146 176.432 177.584 -0.011 0.000 1.091 28 A CA -0.880 51.130 52.037 -0.044 0.000 0.704 28 A CB 1.321 20.313 19.000 -0.014 0.000 1.300 28 A HN 0.639 nan 8.150 nan 0.000 0.406 29 R N 1.069 121.575 120.500 0.011 0.000 2.255 29 R HA 0.422 4.738 4.340 -0.040 0.000 0.326 29 R C -1.144 175.203 176.300 0.078 0.000 0.986 29 R CA -0.337 55.783 56.100 0.034 0.000 0.847 29 R CB 0.859 31.163 30.300 0.006 0.000 1.111 29 R HN 0.663 nan 8.270 nan 0.000 0.452 30 D N 4.949 125.414 120.400 0.108 0.000 2.344 30 D HA 0.033 4.650 4.640 -0.040 0.000 0.253 30 D C 0.620 176.841 176.300 -0.132 0.000 1.255 30 D CA 0.021 54.034 54.000 0.022 0.000 0.894 30 D CB 0.647 41.522 40.800 0.125 0.000 1.067 30 D HN 0.683 nan 8.370 nan 0.000 0.492 31 L N 3.380 124.478 121.223 -0.208 0.000 2.291 31 L HA 0.025 4.342 4.340 -0.040 0.000 0.214 31 L C 2.484 179.117 176.870 -0.396 0.000 1.120 31 L CA 0.364 55.044 54.840 -0.267 0.000 0.799 31 L CB -0.106 41.852 42.059 -0.168 0.000 0.925 31 L HN 0.364 nan 8.230 nan 0.000 0.446 32 R N 0.086 120.401 120.500 -0.307 0.000 2.080 32 R HA -0.091 4.226 4.340 -0.040 0.000 0.222 32 R C 0.983 177.149 176.300 -0.223 0.000 1.107 32 R CA 1.304 57.255 56.100 -0.248 0.000 0.980 32 R CB 0.206 30.391 30.300 -0.192 0.000 0.879 32 R HN 0.241 nan 8.270 nan 0.000 0.439 33 D N -0.707 119.588 120.400 -0.175 0.000 2.349 33 D HA 0.041 4.657 4.640 -0.040 0.000 0.214 33 D C -0.534 175.771 176.300 0.008 0.000 1.063 33 D CA 0.252 54.207 54.000 -0.074 0.000 0.847 33 D CB 0.176 40.942 40.800 -0.057 0.000 0.933 33 D HN 0.219 nan 8.370 nan 0.000 0.513 34 H N 0.174 119.233 119.070 -0.019 0.000 2.672 34 H HA -0.193 4.339 4.556 -0.039 0.000 0.325 34 H C 0.194 175.525 175.328 0.005 0.000 1.158 34 H CA 0.713 56.758 56.048 -0.006 0.000 1.134 34 H CB -1.143 28.615 29.762 -0.007 0.000 1.553 34 H HN 0.257 nan 8.280 nan 0.000 0.419 35 R N 0.935 121.486 120.500 0.084 0.000 2.621 35 R HA 0.227 4.544 4.340 -0.040 0.000 0.284 35 R C -1.075 175.281 176.300 0.092 0.000 0.998 35 R CA -0.815 55.335 56.100 0.082 0.000 0.895 35 R CB 1.628 31.953 30.300 0.042 0.000 1.195 35 R HN -0.008 nan 8.270 nan 0.000 0.450 36 D N 2.773 123.233 120.400 0.100 0.000 2.308 36 D HA 0.286 4.902 4.640 -0.040 0.000 0.251 36 D C -0.241 176.142 176.300 0.139 0.000 1.127 36 D CA 0.100 54.139 54.000 0.065 0.000 0.876 36 D CB 1.664 42.479 40.800 0.024 0.000 1.176 36 D HN 0.324 nan 8.370 nan 0.000 0.446 37 V N -1.061 118.913 119.914 0.101 0.000 3.160 37 V HA 0.927 5.024 4.120 -0.040 0.000 0.310 37 V C -0.736 175.416 176.094 0.097 0.000 1.181 37 V CA -1.275 61.139 62.300 0.190 0.000 1.047 37 V CB 1.705 33.665 31.823 0.228 0.000 1.068 37 V HN 0.496 nan 8.190 nan 0.000 0.441 38 A N 1.398 124.311 122.820 0.156 0.000 2.304 38 A HA 0.837 5.134 4.320 -0.040 0.000 0.323 38 A C -0.586 177.038 177.584 0.067 0.000 1.195 38 A CA -0.636 51.472 52.037 0.119 0.000 0.826 38 A CB 1.224 20.335 19.000 0.186 0.000 1.184 38 A HN 1.345 nan 8.150 nan 0.000 0.496 39 V N 3.233 123.177 119.914 0.049 0.000 2.384 39 V HA 0.337 4.433 4.120 -0.040 0.000 0.287 39 V C 0.222 176.394 176.094 0.130 0.000 1.020 39 V CA -0.640 61.676 62.300 0.026 0.000 0.850 39 V CB 1.453 33.199 31.823 -0.128 0.000 0.987 39 V HN 0.901 nan 8.190 nan 0.000 0.436 40 K N 4.688 125.196 120.400 0.179 0.000 2.264 40 K HA 0.621 4.917 4.320 -0.040 0.000 0.277 40 K C -1.205 175.606 176.600 0.351 0.000 1.067 40 K CA -0.307 56.130 56.287 0.251 0.000 0.900 40 K CB 1.222 33.859 32.500 0.229 0.000 1.124 40 K HN 0.513 nan 8.250 nan 0.000 0.469 41 V N 5.192 125.258 119.914 0.254 0.000 2.581 41 V HA 0.218 4.315 4.120 -0.040 0.000 0.303 41 V C -0.184 175.858 176.094 -0.087 0.000 1.041 41 V CA -1.217 61.134 62.300 0.086 0.000 0.907 41 V CB 1.402 33.257 31.823 0.052 0.000 0.994 41 V HN 0.732 nan 8.190 nan 0.000 0.442 42 L N 4.686 125.539 121.223 -0.617 0.000 2.578 42 L HA 0.131 4.447 4.340 -0.040 0.000 0.279 42 L C 0.810 177.593 176.870 -0.145 0.000 1.227 42 L CA 0.642 55.172 54.840 -0.518 0.000 0.900 42 L CB -0.180 41.448 42.059 -0.719 0.000 1.144 42 L HN 0.618 nan 8.230 nan 0.000 0.496 43 R N 3.787 124.255 120.500 -0.052 0.000 2.538 43 R HA 0.062 4.378 4.340 -0.040 0.000 0.282 43 R C 1.391 177.653 176.300 -0.064 0.000 1.009 43 R CA 0.496 56.572 56.100 -0.040 0.000 1.063 43 R CB 0.542 30.800 30.300 -0.070 0.000 0.945 43 R HN 0.953 nan 8.270 nan 0.000 0.414 44 A N 3.584 126.382 122.820 -0.037 0.000 1.940 44 A HA -0.218 4.079 4.320 -0.040 0.000 0.219 44 A C 1.522 179.074 177.584 -0.052 0.000 1.176 44 A CA 1.970 53.986 52.037 -0.036 0.000 0.631 44 A CB -0.341 18.650 19.000 -0.015 0.000 0.814 44 A HN 0.943 nan 8.150 nan 0.000 0.446 45 D N -0.293 120.063 120.400 -0.073 0.000 2.348 45 D HA -0.051 4.565 4.640 -0.040 0.000 0.216 45 D C 1.425 177.661 176.300 -0.107 0.000 0.970 45 D CA 0.759 54.710 54.000 -0.081 0.000 0.889 45 D CB -0.208 40.535 40.800 -0.095 0.000 0.912 45 D HN 0.528 nan 8.370 nan 0.000 0.524 46 L N -0.204 120.932 121.223 -0.145 0.000 2.664 46 L HA 0.319 4.635 4.340 -0.040 0.000 0.233 46 L C 2.432 179.286 176.870 -0.028 0.000 1.113 46 L CA 0.242 54.964 54.840 -0.196 0.000 0.896 46 L CB 0.215 41.961 42.059 -0.523 0.000 1.163 46 L HN -0.049 nan 8.230 nan 0.000 0.497 47 A N 0.628 123.439 122.820 -0.015 0.000 2.066 47 A HA -0.075 4.222 4.320 -0.040 0.000 0.218 47 A C 2.234 179.862 177.584 0.073 0.000 1.157 47 A CA 0.942 53.006 52.037 0.045 0.000 0.670 47 A CB -0.235 18.766 19.000 0.003 0.000 0.804 47 A HN 0.331 nan 8.150 nan 0.000 0.453 48 R N -0.260 120.254 120.500 0.024 0.000 2.297 48 R HA 0.036 4.352 4.340 -0.040 0.000 0.197 48 R C -0.250 176.075 176.300 0.043 0.000 0.943 48 R CA 0.304 56.401 56.100 -0.004 0.000 1.038 48 R CB -0.171 30.105 30.300 -0.040 0.000 0.957 48 R HN 0.526 nan 8.270 nan 0.000 0.484 49 D N 1.199 121.669 120.400 0.117 0.000 2.371 49 D HA 0.034 4.650 4.640 -0.040 0.000 0.256 49 D C -1.645 174.776 176.300 0.202 0.000 1.193 49 D CA -1.891 52.215 54.000 0.177 0.000 0.881 49 D CB 1.380 42.369 40.800 0.316 0.000 1.143 49 D HN -0.186 nan 8.370 nan 0.000 0.473 50 P HA -0.117 nan 4.420 nan 0.000 0.217 50 P C 1.141 178.535 177.300 0.156 0.000 1.150 50 P CA 0.791 63.973 63.100 0.136 0.000 0.832 50 P CB 0.223 31.966 31.700 0.070 0.000 0.787 51 S N -1.400 114.350 115.700 0.083 0.000 2.368 51 S HA -0.125 4.322 4.470 -0.040 0.000 0.225 51 S C 1.604 176.165 174.600 -0.064 0.000 1.030 51 S CA 1.265 59.441 58.200 -0.040 0.000 0.999 51 S CB -1.043 62.055 63.200 -0.170 0.000 0.844 51 S HN 0.068 nan 8.310 nan 0.000 0.459 52 F N -0.023 119.998 119.950 0.118 0.000 2.163 52 F HA 0.032 4.572 4.527 0.021 0.000 0.297 52 F C 2.171 178.073 175.800 0.171 0.000 1.094 52 F CA 0.755 58.834 58.000 0.133 0.000 1.290 52 F CB -0.798 38.273 39.000 0.117 0.000 1.017 52 F HN 0.200 nan 8.300 nan 0.000 0.483 53 Y N 0.828 121.275 120.300 0.244 0.000 2.097 53 Y HA -0.253 4.268 4.550 -0.048 0.000 0.282 53 Y C 2.092 178.094 175.900 0.170 0.000 1.152 53 Y CA 1.742 59.943 58.100 0.168 0.000 1.136 53 Y CB -0.652 37.865 38.460 0.095 0.000 0.975 53 Y HN -0.023 nan 8.280 nan 0.000 0.498 54 L N -0.036 121.304 121.223 0.196 0.000 2.083 54 L HA -0.215 4.101 4.340 -0.040 0.000 0.209 54 L C 2.757 179.630 176.870 0.005 0.000 1.083 54 L CA 1.758 56.644 54.840 0.076 0.000 0.752 54 L CB -0.601 41.533 42.059 0.125 0.000 0.899 54 L HN 0.174 nan 8.230 nan 0.000 0.433 55 R N -0.077 120.444 120.500 0.036 0.000 2.081 55 R HA -0.223 4.094 4.340 -0.040 0.000 0.235 55 R C 2.406 178.724 176.300 0.030 0.000 1.131 55 R CA 1.662 57.772 56.100 0.016 0.000 0.960 55 R CB -0.393 29.906 30.300 -0.002 0.000 0.856 55 R HN 0.207 nan 8.270 nan 0.000 0.436 56 F N 1.517 121.440 119.950 -0.045 0.000 2.095 56 F HA -0.224 4.275 4.527 -0.047 0.000 0.298 56 F C 2.322 178.041 175.800 -0.135 0.000 1.104 56 F CA 1.522 59.483 58.000 -0.064 0.000 1.232 56 F CB 0.012 38.979 39.000 -0.054 0.000 0.987 56 F HN -0.039 nan 8.300 nan 0.000 0.475 57 R N 0.428 120.923 120.500 -0.009 0.000 2.096 57 R HA -0.101 4.216 4.340 -0.040 0.000 0.235 57 R C 2.270 178.510 176.300 -0.101 0.000 1.127 57 R CA 1.418 57.465 56.100 -0.088 0.000 0.968 57 R CB -0.824 29.365 30.300 -0.184 0.000 0.861 57 R HN 0.380 nan 8.270 nan 0.000 0.440 58 R N 0.654 121.101 120.500 -0.088 0.000 2.092 58 R HA -0.078 4.238 4.340 -0.040 0.000 0.231 58 R C 2.118 178.353 176.300 -0.108 0.000 1.119 58 R CA 1.168 57.222 56.100 -0.077 0.000 0.970 58 R CB -0.078 30.190 30.300 -0.053 0.000 0.864 58 R HN 0.413 nan 8.270 nan 0.000 0.440 59 E N 0.545 120.650 120.200 -0.159 0.000 2.107 59 E HA -0.086 4.240 4.350 -0.040 0.000 0.191 59 E C 2.043 178.496 176.600 -0.245 0.000 0.982 59 E CA 0.838 57.119 56.400 -0.199 0.000 0.809 59 E CB -0.035 29.526 29.700 -0.231 0.000 0.756 59 E HN 0.309 nan 8.360 nan 0.000 0.459 60 A N 2.129 124.753 122.820 -0.328 0.000 1.940 60 A HA -0.265 4.031 4.320 -0.040 0.000 0.219 60 A C 2.186 179.685 177.584 -0.141 0.000 1.176 60 A CA 1.799 53.673 52.037 -0.272 0.000 0.631 60 A CB -0.626 18.240 19.000 -0.224 0.000 0.814 60 A HN 0.357 nan 8.150 nan 0.000 0.446 61 Q N -1.450 118.283 119.800 -0.111 0.000 2.472 61 Q HA 0.056 4.372 4.340 -0.040 0.000 0.208 61 Q C 0.708 176.670 176.000 -0.063 0.000 0.958 61 Q CA 1.036 56.797 55.803 -0.070 0.000 0.932 61 Q CB -0.123 28.583 28.738 -0.053 0.000 1.007 61 Q HN 0.564 nan 8.270 nan 0.000 0.508 62 N N 0.466 119.118 118.700 -0.080 0.000 2.184 62 N HA 0.186 4.903 4.740 -0.040 0.000 0.206 62 N C -0.466 175.005 175.510 -0.065 0.000 1.151 62 N CA 0.367 53.379 53.050 -0.064 0.000 0.878 62 N CB 0.947 39.397 38.487 -0.062 0.000 1.014 62 N HN 0.266 nan 8.380 nan 0.000 0.512 63 A N 1.390 124.160 122.820 -0.082 0.000 2.505 63 A HA 0.452 4.749 4.320 -0.040 0.000 0.271 63 A C 0.611 178.169 177.584 -0.044 0.000 1.112 63 A CA -0.233 51.761 52.037 -0.072 0.000 0.781 63 A CB -0.192 18.754 19.000 -0.091 0.000 1.059 63 A HN 0.234 nan 8.150 nan 0.000 0.508 64 A N 2.806 125.612 122.820 -0.023 0.000 2.440 64 A HA 0.546 4.842 4.320 -0.040 0.000 0.251 64 A C 0.737 178.289 177.584 -0.054 0.000 1.089 64 A CA 0.304 52.322 52.037 -0.031 0.000 0.779 64 A CB 0.123 19.109 19.000 -0.023 0.000 1.022 64 A HN 2.029 nan 8.150 nan 0.000 0.492 65 A N 3.407 126.198 122.820 -0.047 0.000 2.341 65 A HA 0.606 4.902 4.320 -0.040 0.000 0.326 65 A C -0.338 177.225 177.584 -0.034 0.000 1.402 65 A CA -0.270 51.742 52.037 -0.042 0.000 0.957 65 A CB -0.290 18.706 19.000 -0.007 0.000 1.151 65 A HN 0.775 nan 8.150 nan 0.000 0.533 66 L N 1.824 123.009 121.223 -0.063 0.000 2.342 66 L HA 0.479 4.795 4.340 -0.040 0.000 0.271 66 L C -0.044 176.844 176.870 0.030 0.000 1.008 66 L CA -0.906 53.941 54.840 0.011 0.000 0.818 66 L CB 2.126 44.135 42.059 -0.084 0.000 1.296 66 L HN 0.672 nan 8.230 nan 0.000 0.427 67 N N 1.321 120.089 118.700 0.114 0.000 2.621 67 N HA 0.334 5.050 4.740 -0.040 0.000 0.237 67 N C -1.376 174.001 175.510 -0.223 0.000 0.997 67 N CA -0.228 52.820 53.050 -0.003 0.000 0.918 67 N CB 0.272 38.785 38.487 0.045 0.000 1.122 67 N HN 0.631 nan 8.380 nan 0.000 0.510 68 H N 1.813 120.652 119.070 -0.385 0.000 3.046 68 H HA 0.378 4.910 4.556 -0.039 0.000 0.363 68 H C -2.136 173.019 175.328 -0.288 0.000 1.203 68 H CA -1.360 54.353 56.048 -0.559 0.000 1.169 68 H CB 1.995 31.214 29.762 -0.906 0.000 1.851 68 H HN 0.249 nan 8.280 nan 0.000 0.546 69 P HA -0.012 nan 4.420 nan 0.000 0.220 69 P C 0.397 177.652 177.300 -0.076 0.000 1.148 69 P CA 1.531 64.469 63.100 -0.270 0.000 0.803 69 P CB 0.243 31.747 31.700 -0.327 0.000 0.782 70 A N -1.387 121.507 122.820 0.124 0.000 2.379 70 A HA 0.253 4.549 4.320 -0.040 0.000 0.236 70 A C 0.685 178.354 177.584 0.141 0.000 1.272 70 A CA 0.005 52.136 52.037 0.156 0.000 0.886 70 A CB -0.569 18.547 19.000 0.192 0.000 0.962 70 A HN 0.115 nan 8.150 nan 0.000 0.504 71 I N 0.457 121.086 120.570 0.099 0.000 2.465 71 I HA 0.229 4.376 4.170 -0.040 0.000 0.291 71 I C -0.624 175.503 176.117 0.018 0.000 1.014 71 I CA -1.026 60.311 61.300 0.063 0.000 1.093 71 I CB 2.291 40.226 38.000 -0.109 0.000 1.267 71 I HN -0.212 nan 8.210 nan 0.000 0.431 72 V N 5.935 125.879 119.914 0.050 0.000 2.450 72 V HA 0.123 4.219 4.120 -0.040 0.000 0.281 72 V C 0.930 176.971 176.094 -0.089 0.000 1.019 72 V CA -0.254 62.037 62.300 -0.016 0.000 1.062 72 V CB 0.659 32.488 31.823 0.010 0.000 0.979 72 V HN 0.842 nan 8.190 nan 0.000 0.477 73 A N 5.865 128.582 122.820 -0.173 0.000 2.445 73 A HA 0.507 4.803 4.320 -0.040 0.000 0.242 73 A C -0.138 177.164 177.584 -0.470 0.000 1.075 73 A CA -0.204 51.665 52.037 -0.279 0.000 0.777 73 A CB 0.397 19.240 19.000 -0.261 0.000 1.013 73 A HN 0.675 nan 8.150 nan 0.000 0.493 74 V N 2.911 122.633 119.914 -0.320 0.000 2.370 74 V HA 0.255 4.352 4.120 -0.040 0.000 0.283 74 V C -0.082 175.924 176.094 -0.147 0.000 1.023 74 V CA -0.079 62.068 62.300 -0.256 0.000 0.857 74 V CB 0.791 32.553 31.823 -0.102 0.000 0.985 74 V HN 0.923 nan 8.190 nan 0.000 0.443 75 Y N 1.049 121.376 120.300 0.044 0.000 2.500 75 Y HA 0.383 4.910 4.550 -0.039 0.000 0.284 75 Y C 0.886 176.826 175.900 0.066 0.000 1.118 75 Y CA -0.182 57.953 58.100 0.059 0.000 1.241 75 Y CB 0.491 38.999 38.460 0.081 0.000 1.171 75 Y HN 0.612 nan 8.280 nan 0.000 0.540 76 D N -1.833 118.694 120.400 0.211 0.000 2.694 76 D HA 0.293 4.909 4.640 -0.040 0.000 0.260 76 D C -1.121 175.223 176.300 0.075 0.000 1.250 76 D CA -0.080 54.011 54.000 0.151 0.000 0.763 76 D CB 1.702 42.636 40.800 0.223 0.000 1.311 76 D HN 0.028 nan 8.370 nan 0.000 0.420 77 T N -1.481 113.081 114.554 0.013 0.000 2.916 77 T HA 0.935 5.261 4.350 -0.040 0.000 0.292 77 T C 0.175 174.722 174.700 -0.254 0.000 1.055 77 T CA -0.428 61.607 62.100 -0.109 0.000 1.009 77 T CB 2.060 70.877 68.868 -0.085 0.000 1.118 77 T HN 0.546 nan 8.240 nan 0.000 0.497 78 G N -0.240 108.153 108.800 -0.678 0.000 2.548 78 G HA2 0.592 4.528 3.960 -0.040 0.000 0.301 78 G HA3 0.592 4.528 3.960 -0.040 0.000 0.301 78 G C -2.051 172.368 174.900 -0.802 0.000 1.349 78 G CA -0.826 43.832 45.100 -0.737 0.000 0.792 78 G HN 0.942 nan 8.290 nan 0.000 0.481 79 E N -0.859 119.167 120.200 -0.291 0.000 2.307 79 E HA 0.570 4.896 4.350 -0.040 0.000 0.280 79 E C -0.535 176.188 176.600 0.205 0.000 0.900 79 E CA -0.792 55.609 56.400 0.002 0.000 0.790 79 E CB 1.759 31.478 29.700 0.032 0.000 1.261 79 E HN 0.890 nan 8.360 nan 0.000 0.405 80 A N 3.118 126.118 122.820 0.300 0.000 2.331 80 A HA 0.615 4.911 4.320 -0.040 0.000 0.283 80 A C 0.044 177.700 177.584 0.120 0.000 1.142 80 A CA 0.150 52.314 52.037 0.212 0.000 0.812 80 A CB 0.826 19.933 19.000 0.178 0.000 1.074 80 A HN 0.726 nan 8.150 nan 0.000 0.497 81 E N 1.061 121.313 120.200 0.086 0.000 2.194 81 E HA 0.525 4.852 4.350 -0.040 0.000 0.284 81 E C 0.215 176.836 176.600 0.035 0.000 1.035 81 E CA -0.094 56.336 56.400 0.050 0.000 0.836 81 E CB 0.542 30.265 29.700 0.039 0.000 1.070 81 E HN 1.329 nan 8.360 nan 0.000 0.401 82 T N -0.733 113.832 114.554 0.018 0.000 2.930 82 T HA 0.627 4.953 4.350 -0.040 0.000 0.290 82 T C -1.890 172.805 174.700 -0.009 0.000 1.052 82 T CA -1.576 60.527 62.100 0.006 0.000 1.017 82 T CB 1.701 70.569 68.868 -0.000 0.000 1.137 82 T HN 0.124 nan 8.240 nan 0.000 0.511 83 P HA 0.119 nan 4.420 nan 0.000 0.221 83 P C 1.102 178.374 177.300 -0.047 0.000 1.145 83 P CA 0.798 63.889 63.100 -0.015 0.000 0.795 83 P CB -0.163 31.540 31.700 0.005 0.000 0.775 84 A N -1.358 121.421 122.820 -0.069 0.000 2.238 84 A HA 0.542 4.839 4.320 -0.040 0.000 0.210 84 A C 1.076 178.600 177.584 -0.100 0.000 1.179 84 A CA 0.786 52.749 52.037 -0.124 0.000 0.827 84 A CB -0.447 18.454 19.000 -0.164 0.000 0.856 84 A HN 0.337 nan 8.150 nan 0.000 0.488 85 G N -0.951 107.807 108.800 -0.071 0.000 2.343 85 G HA2 0.177 4.114 3.960 -0.040 0.000 0.465 85 G HA3 0.177 4.114 3.960 -0.040 0.000 0.465 85 G C -3.477 171.395 174.900 -0.046 0.000 1.282 85 G CA -0.466 44.587 45.100 -0.079 0.000 0.996 85 G HN 0.091 nan 8.290 nan 0.000 0.521 86 P HA 0.488 nan 4.420 nan 0.000 0.275 86 P C -0.764 176.598 177.300 0.103 0.000 1.227 86 P CA -0.182 62.941 63.100 0.039 0.000 0.781 86 P CB 1.670 33.405 31.700 0.059 0.000 0.906 87 L N 5.585 126.878 121.223 0.117 0.000 2.401 87 L HA 0.473 4.789 4.340 -0.040 0.000 0.263 87 L C -2.529 174.403 176.870 0.102 0.000 1.004 87 L CA -2.531 52.359 54.840 0.083 0.000 0.881 87 L CB 1.571 43.657 42.059 0.045 0.000 1.219 87 L HN 0.196 nan 8.230 nan 0.000 0.441 88 P HA 0.340 nan 4.420 nan 0.000 0.277 88 P C -1.734 175.515 177.300 -0.084 0.000 1.240 88 P CA -0.029 63.026 63.100 -0.075 0.000 0.798 88 P CB 1.101 32.735 31.700 -0.111 0.000 0.979 89 Y N -0.298 120.063 120.300 0.102 0.000 2.638 89 Y HA 0.752 5.278 4.550 -0.039 0.000 0.335 89 Y C -1.606 174.437 175.900 0.238 0.000 1.155 89 Y CA -1.566 56.643 58.100 0.181 0.000 1.046 89 Y CB 1.223 39.700 38.460 0.029 0.000 1.303 89 Y HN 0.336 nan 8.280 nan 0.000 0.460 90 I N 2.367 123.164 120.570 0.378 0.000 2.569 90 I HA 0.667 4.813 4.170 -0.040 0.000 0.290 90 I C -1.683 174.532 176.117 0.163 0.000 1.088 90 I CA -1.109 60.297 61.300 0.176 0.000 1.047 90 I CB 1.834 39.871 38.000 0.062 0.000 1.237 90 I HN 0.632 nan 8.210 nan 0.000 0.421 91 V N 8.151 128.127 119.914 0.103 0.000 2.407 91 V HA 0.518 4.614 4.120 -0.040 0.000 0.278 91 V C 0.270 176.386 176.094 0.037 0.000 1.037 91 V CA -0.389 61.934 62.300 0.039 0.000 0.900 91 V CB 1.217 33.014 31.823 -0.044 0.000 0.983 91 V HN 0.813 nan 8.190 nan 0.000 0.459 92 M N 1.783 121.384 119.600 0.002 0.000 2.716 92 M HA 0.663 5.119 4.480 -0.040 0.000 0.278 92 M C -0.460 175.757 176.300 -0.139 0.000 1.281 92 M CA -0.829 54.348 55.300 -0.205 0.000 0.814 92 M CB 2.120 34.647 32.600 -0.121 0.000 1.719 92 M HN 0.552 nan 8.290 nan 0.000 0.457 93 E N 1.538 121.532 120.200 -0.344 0.000 2.465 93 E HA -0.019 4.307 4.350 -0.040 0.000 0.260 93 E C -1.692 174.982 176.600 0.124 0.000 0.980 93 E CA -0.167 56.228 56.400 -0.009 0.000 0.927 93 E CB 0.521 30.175 29.700 -0.076 0.000 0.934 93 E HN 0.565 nan 8.360 nan 0.000 0.459 94 Y N 4.882 125.231 120.300 0.082 0.000 2.402 94 Y HA 0.252 4.778 4.550 -0.040 0.000 0.333 94 Y C -1.039 174.887 175.900 0.043 0.000 1.076 94 Y CA -0.541 57.594 58.100 0.059 0.000 1.299 94 Y CB 0.675 39.180 38.460 0.075 0.000 1.197 94 Y HN 0.221 nan 8.280 nan 0.000 0.517 95 V N 7.023 126.707 119.914 -0.383 0.000 2.370 95 V HA 0.141 4.237 4.120 -0.040 0.000 0.283 95 V C -0.497 175.112 176.094 -0.808 0.000 1.023 95 V CA -0.968 61.035 62.300 -0.496 0.000 0.857 95 V CB 1.326 33.029 31.823 -0.199 0.000 0.985 95 V HN 0.709 nan 8.190 nan 0.000 0.443 96 D N 4.050 123.922 120.400 -0.880 0.000 2.393 96 D HA 0.580 5.197 4.640 -0.040 0.000 0.232 96 D C 0.357 176.536 176.300 -0.202 0.000 1.192 96 D CA 0.968 54.683 54.000 -0.475 0.000 0.882 96 D CB 0.719 41.355 40.800 -0.274 0.000 1.038 96 D HN 0.796 nan 8.370 nan 0.000 0.499 97 G N 1.087 109.816 108.800 -0.118 0.000 2.364 97 G HA2 0.413 4.349 3.960 -0.040 0.000 0.286 97 G HA3 0.413 4.349 3.960 -0.040 0.000 0.286 97 G C -1.680 173.195 174.900 -0.042 0.000 1.241 97 G CA -0.336 44.721 45.100 -0.071 0.000 0.887 97 G HN 0.328 nan 8.290 nan 0.000 0.484 98 V N 0.805 120.695 119.914 -0.040 0.000 2.760 98 V HA 0.653 4.749 4.120 -0.040 0.000 0.309 98 V C 0.586 176.656 176.094 -0.040 0.000 1.077 98 V CA -0.173 62.109 62.300 -0.031 0.000 0.910 98 V CB 1.522 33.333 31.823 -0.019 0.000 1.008 98 V HN 1.357 nan 8.190 nan 0.000 0.424 99 T N 1.372 115.898 114.554 -0.046 0.000 2.860 99 T HA 0.408 4.734 4.350 -0.040 0.000 0.299 99 T C 1.215 175.883 174.700 -0.053 0.000 1.045 99 T CA -0.382 61.683 62.100 -0.058 0.000 1.071 99 T CB 0.662 69.485 68.868 -0.075 0.000 0.985 99 T HN 0.427 nan 8.240 nan 0.000 0.537 100 L N 0.306 121.490 121.223 -0.066 0.000 2.131 100 L HA -0.043 4.273 4.340 -0.040 0.000 0.210 100 L C 3.148 179.990 176.870 -0.047 0.000 1.092 100 L CA 1.387 56.191 54.840 -0.059 0.000 0.759 100 L CB -0.633 41.379 42.059 -0.079 0.000 0.903 100 L HN 0.802 nan 8.230 nan 0.000 0.435 101 R N 0.503 120.966 120.500 -0.063 0.000 2.083 101 R HA -0.204 4.112 4.340 -0.040 0.000 0.237 101 R C 1.768 178.072 176.300 0.007 0.000 1.137 101 R CA 2.138 58.217 56.100 -0.036 0.000 0.951 101 R CB -0.113 30.145 30.300 -0.069 0.000 0.851 101 R HN 0.306 nan 8.270 nan 0.000 0.434 102 D N 0.163 120.557 120.400 -0.011 0.000 2.183 102 D HA -0.075 4.541 4.640 -0.040 0.000 0.203 102 D C 1.957 178.289 176.300 0.053 0.000 0.969 102 D CA 0.988 55.002 54.000 0.024 0.000 0.842 102 D CB -0.058 40.734 40.800 -0.012 0.000 0.957 102 D HN 0.334 nan 8.370 nan 0.000 0.484 103 I N 0.437 121.016 120.570 0.016 0.000 2.179 103 I HA -0.234 3.912 4.170 -0.040 0.000 0.242 103 I C 2.358 178.483 176.117 0.013 0.000 1.088 103 I CA 0.739 62.044 61.300 0.008 0.000 1.357 103 I CB -0.125 37.868 38.000 -0.012 0.000 1.051 103 I HN -0.112 nan 8.210 nan 0.000 0.409 104 V N 0.212 120.136 119.914 0.017 0.000 2.427 104 V HA -0.309 3.787 4.120 -0.040 0.000 0.248 104 V C 2.452 178.562 176.094 0.026 0.000 1.051 104 V CA 2.200 64.506 62.300 0.009 0.000 1.048 104 V CB -0.911 30.921 31.823 0.014 0.000 0.666 104 V HN 0.486 nan 8.190 nan 0.000 0.456 105 H N 1.256 120.319 119.070 -0.011 0.000 2.321 105 H HA -0.157 4.376 4.556 -0.039 0.000 0.300 105 H C 2.427 177.753 175.328 -0.003 0.000 1.087 105 H CA 2.460 58.507 56.048 -0.003 0.000 1.319 105 H CB -0.144 29.618 29.762 -0.001 0.000 1.379 105 H HN 0.551 nan 8.280 nan 0.000 0.501 106 T N -2.612 111.935 114.554 -0.012 0.000 3.035 106 T HA 0.047 4.373 4.350 -0.040 0.000 0.259 106 T C 1.536 176.199 174.700 -0.061 0.000 1.078 106 T CA 1.023 63.096 62.100 -0.046 0.000 1.132 106 T CB 0.143 69.042 68.868 0.052 0.000 0.900 106 T HN 0.504 nan 8.240 nan 0.000 0.480 107 E N 0.489 120.664 120.200 -0.043 0.000 2.465 107 E HA 0.448 4.774 4.350 -0.040 0.000 0.209 107 E C 1.195 177.767 176.600 -0.046 0.000 0.951 107 E CA -0.002 56.376 56.400 -0.037 0.000 0.997 107 E CB 0.783 30.470 29.700 -0.021 0.000 1.025 107 E HN 0.637 nan 8.360 nan 0.000 0.500 108 G N 2.329 111.094 108.800 -0.059 0.000 2.681 108 G HA2 -0.209 3.727 3.960 -0.040 0.000 0.220 108 G HA3 -0.209 3.727 3.960 -0.040 0.000 0.220 108 G C -2.640 172.213 174.900 -0.079 0.000 1.353 108 G CA -0.874 44.185 45.100 -0.067 0.000 0.872 108 G HN -0.034 nan 8.290 nan 0.000 0.557 109 P HA 0.299 nan 4.420 nan 0.000 0.267 109 P C 0.515 177.756 177.300 -0.097 0.000 1.200 109 P CA 0.255 63.249 63.100 -0.176 0.000 0.772 109 P CB 0.290 31.746 31.700 -0.406 0.000 0.855 110 M N 0.981 120.535 119.600 -0.077 0.000 2.228 110 M HA 0.138 4.595 4.480 -0.040 0.000 0.326 110 M C 1.137 177.420 176.300 -0.028 0.000 1.122 110 M CA -0.111 55.164 55.300 -0.041 0.000 1.161 110 M CB 0.139 32.719 32.600 -0.033 0.000 1.437 110 M HN 0.370 nan 8.290 nan 0.000 0.465 111 T N -1.065 113.483 114.554 -0.010 0.000 2.932 111 T HA 0.093 4.419 4.350 -0.040 0.000 0.312 111 T C -2.111 172.588 174.700 -0.002 0.000 1.071 111 T CA -1.289 60.811 62.100 0.000 0.000 1.128 111 T CB 0.210 69.078 68.868 0.000 0.000 0.984 111 T HN 0.403 nan 8.240 nan 0.000 0.549 112 P HA -0.051 nan 4.420 nan 0.000 0.215 112 P C 1.896 179.202 177.300 0.010 0.000 1.153 112 P CA 2.138 65.236 63.100 -0.003 0.000 0.853 112 P CB -0.293 31.402 31.700 -0.008 0.000 0.788 113 K N 0.536 120.937 120.400 0.000 0.000 2.057 113 K HA -0.167 4.129 4.320 -0.040 0.000 0.207 113 K C 2.232 178.896 176.600 0.107 0.000 1.049 113 K CA 1.851 58.157 56.287 0.032 0.000 0.931 113 K CB -1.515 30.951 32.500 -0.057 0.000 0.714 113 K HN 0.095 nan 8.250 nan 0.000 0.440 114 R N -0.288 120.243 120.500 0.052 0.000 2.075 114 R HA -0.011 4.305 4.340 -0.040 0.000 0.232 114 R C 2.601 178.914 176.300 0.023 0.000 1.126 114 R CA 1.391 57.514 56.100 0.039 0.000 0.963 114 R CB -0.455 29.854 30.300 0.015 0.000 0.858 114 R HN 0.440 nan 8.270 nan 0.000 0.435 115 A N 1.174 124.001 122.820 0.011 0.000 1.902 115 A HA -0.152 4.144 4.320 -0.040 0.000 0.217 115 A C 2.145 179.732 177.584 0.005 0.000 1.181 115 A CA 1.415 53.450 52.037 -0.004 0.000 0.623 115 A CB -0.510 18.479 19.000 -0.018 0.000 0.818 115 A HN 0.352 nan 8.150 nan 0.000 0.443 116 I N -0.445 120.146 120.570 0.036 0.000 2.163 116 I HA -0.296 3.851 4.170 -0.040 0.000 0.243 116 I C 2.519 178.639 176.117 0.005 0.000 1.085 116 I CA 1.824 63.151 61.300 0.045 0.000 1.347 116 I CB -0.474 37.605 38.000 0.132 0.000 1.044 116 I HN 0.428 nan 8.210 nan 0.000 0.408 117 E N 0.188 120.395 120.200 0.012 0.000 2.058 117 E HA -0.198 4.128 4.350 -0.040 0.000 0.194 117 E C 2.290 178.858 176.600 -0.052 0.000 0.997 117 E CA 1.523 57.885 56.400 -0.064 0.000 0.801 117 E CB -0.121 29.558 29.700 -0.036 0.000 0.746 117 E HN 0.284 nan 8.360 nan 0.000 0.450 118 V N 1.376 121.271 119.914 -0.031 0.000 2.307 118 V HA -0.229 3.867 4.120 -0.040 0.000 0.245 118 V C 2.155 178.224 176.094 -0.042 0.000 1.045 118 V CA 1.213 63.492 62.300 -0.036 0.000 1.024 118 V CB -0.315 31.488 31.823 -0.032 0.000 0.651 118 V HN 0.297 nan 8.190 nan 0.000 0.449 119 I N 0.594 121.139 120.570 -0.042 0.000 2.394 119 I HA -0.134 4.012 4.170 -0.040 0.000 0.251 119 I C 2.665 178.749 176.117 -0.056 0.000 1.136 119 I CA 1.688 62.959 61.300 -0.048 0.000 1.425 119 I CB -1.641 36.335 38.000 -0.041 0.000 1.079 119 I HN 0.297 nan 8.210 nan 0.000 0.425 120 A N 0.744 123.527 122.820 -0.061 0.000 1.933 120 A HA -0.206 4.090 4.320 -0.040 0.000 0.218 120 A C 1.980 179.530 177.584 -0.056 0.000 1.175 120 A CA 1.844 53.839 52.037 -0.071 0.000 0.628 120 A CB -0.528 18.416 19.000 -0.094 0.000 0.814 120 A HN 0.316 nan 8.150 nan 0.000 0.444 121 D N 0.055 120.426 120.400 -0.048 0.000 2.117 121 D HA -0.014 4.602 4.640 -0.040 0.000 0.198 121 D C 2.230 178.522 176.300 -0.014 0.000 0.982 121 D CA 1.445 55.431 54.000 -0.025 0.000 0.828 121 D CB -0.436 40.349 40.800 -0.024 0.000 0.967 121 D HN 0.408 nan 8.370 nan 0.000 0.464 122 A N 0.274 123.077 122.820 -0.028 0.000 1.940 122 A HA -0.204 4.092 4.320 -0.040 0.000 0.219 122 A C 2.482 180.044 177.584 -0.037 0.000 1.176 122 A CA 1.279 53.298 52.037 -0.031 0.000 0.631 122 A CB -0.978 17.987 19.000 -0.059 0.000 0.814 122 A HN 0.352 nan 8.150 nan 0.000 0.446 123 C N -0.766 118.507 119.300 -0.046 0.000 2.413 123 C HA -0.144 4.292 4.460 -0.040 0.000 0.277 123 C C 2.880 177.841 174.990 -0.049 0.000 1.265 123 C CA 1.249 60.238 59.018 -0.049 0.000 1.752 123 C CB -1.399 26.305 27.740 -0.059 0.000 1.998 123 C HN 0.677 nan 8.230 nan 0.000 0.489 124 Q N 0.546 120.325 119.800 -0.034 0.000 2.119 124 Q HA -0.086 4.230 4.340 -0.040 0.000 0.201 124 Q C 2.534 178.436 176.000 -0.163 0.000 0.972 124 Q CA 1.558 57.341 55.803 -0.033 0.000 0.847 124 Q CB -0.318 28.450 28.738 0.050 0.000 0.903 124 Q HN 0.747 nan 8.270 nan 0.000 0.433 125 A N 1.194 123.931 122.820 -0.138 0.000 1.877 125 A HA -0.168 4.129 4.320 -0.040 0.000 0.216 125 A C 2.093 179.648 177.584 -0.049 0.000 1.186 125 A CA 1.159 53.094 52.037 -0.170 0.000 0.620 125 A CB -0.711 18.340 19.000 0.085 0.000 0.822 125 A HN 0.271 nan 8.150 nan 0.000 0.443 126 L N -0.565 120.636 121.223 -0.037 0.000 2.056 126 L HA -0.207 4.110 4.340 -0.040 0.000 0.207 126 L C 2.529 179.109 176.870 -0.483 0.000 1.078 126 L CA 1.675 56.392 54.840 -0.206 0.000 0.749 126 L CB -0.675 41.257 42.059 -0.211 0.000 0.901 126 L HN 0.612 nan 8.230 nan 0.000 0.433 127 N N 0.352 118.918 118.700 -0.224 0.000 2.061 127 N HA -0.302 4.414 4.740 -0.040 0.000 0.193 127 N C 1.822 177.290 175.510 -0.070 0.000 1.030 127 N CA 1.598 54.591 53.050 -0.096 0.000 0.856 127 N CB -0.276 38.207 38.487 -0.007 0.000 1.023 127 N HN 0.225 nan 8.380 nan 0.000 0.424 128 F N 0.585 120.390 119.950 -0.243 0.000 2.102 128 F HA -0.074 4.429 4.527 -0.040 0.000 0.298 128 F C 2.737 178.432 175.800 -0.175 0.000 1.105 128 F CA 1.600 59.467 58.000 -0.222 0.000 1.239 128 F CB -1.024 37.716 39.000 -0.434 0.000 0.991 128 F HN 0.081 nan 8.300 nan 0.000 0.474 129 S N -0.628 114.988 115.700 -0.140 0.000 2.365 129 S HA -0.293 4.154 4.470 -0.040 0.000 0.225 129 S C 1.983 176.552 174.600 -0.052 0.000 1.039 129 S CA 2.017 60.130 58.200 -0.144 0.000 1.033 129 S CB -0.742 62.490 63.200 0.053 0.000 0.887 129 S HN 0.687 nan 8.310 nan 0.000 0.447 130 H N 0.138 119.193 119.070 -0.025 0.000 2.389 130 H HA 0.004 4.536 4.556 -0.040 0.000 0.299 130 H C 2.473 177.750 175.328 -0.085 0.000 1.081 130 H CA 1.345 57.378 56.048 -0.025 0.000 1.345 130 H CB -0.048 29.721 29.762 0.012 0.000 1.393 130 H HN 0.497 nan 8.280 nan 0.000 0.520 131 Q N 0.349 120.132 119.800 -0.029 0.000 2.291 131 Q HA -0.061 4.255 4.340 -0.040 0.000 0.205 131 Q C 1.066 176.959 176.000 -0.178 0.000 0.970 131 Q CA 0.665 56.405 55.803 -0.105 0.000 0.876 131 Q CB 0.241 28.888 28.738 -0.151 0.000 0.935 131 Q HN 0.495 nan 8.270 nan 0.000 0.455 132 N N -0.541 118.001 118.700 -0.264 0.000 2.276 132 N HA 0.059 4.776 4.740 -0.040 0.000 0.212 132 N C 0.301 175.741 175.510 -0.116 0.000 1.127 132 N CA 0.699 53.603 53.050 -0.243 0.000 0.834 132 N CB 1.228 39.476 38.487 -0.398 0.000 1.014 132 N HN 0.322 nan 8.380 nan 0.000 0.491 133 G N 1.388 110.154 108.800 -0.057 0.000 2.160 133 G HA2 -0.261 3.675 3.960 -0.040 0.000 0.251 133 G HA3 -0.261 3.675 3.960 -0.040 0.000 0.251 133 G C -0.038 174.868 174.900 0.011 0.000 1.008 133 G CA -0.091 44.998 45.100 -0.018 0.000 0.724 133 G HN 0.344 nan 8.290 nan 0.000 0.514 134 I N 1.248 121.848 120.570 0.049 0.000 2.389 134 I HA 0.372 4.519 4.170 -0.040 0.000 0.288 134 I C 0.074 176.329 176.117 0.231 0.000 0.999 134 I CA -1.205 60.152 61.300 0.095 0.000 1.129 134 I CB 1.348 39.383 38.000 0.058 0.000 1.288 134 I HN -0.145 nan 8.210 nan 0.000 0.444 135 I N 5.480 126.160 120.570 0.183 0.000 2.365 135 I HA 0.105 4.252 4.170 -0.040 0.000 0.291 135 I C 1.231 177.491 176.117 0.238 0.000 1.004 135 I CA 0.025 61.463 61.300 0.230 0.000 1.311 135 I CB 0.864 38.916 38.000 0.086 0.000 1.401 135 I HN 0.704 nan 8.210 nan 0.000 0.491 136 H N 6.996 126.177 119.070 0.186 0.000 2.270 136 H HA -0.095 4.437 4.556 -0.040 0.000 0.299 136 H C 0.793 176.095 175.328 -0.042 0.000 1.077 136 H CA 2.686 58.726 56.048 -0.013 0.000 1.294 136 H CB 0.313 29.895 29.762 -0.301 0.000 1.371 136 H HN 0.629 nan 8.280 nan 0.000 0.491 137 R N -1.875 118.755 120.500 0.216 0.000 3.603 137 R HA -0.185 4.131 4.340 -0.040 0.000 0.479 137 R C -0.366 176.014 176.300 0.133 0.000 0.745 137 R CA 1.216 57.388 56.100 0.121 0.000 1.476 137 R CB -1.714 28.618 30.300 0.054 0.000 2.147 137 R HN 0.454 nan 8.270 nan 0.000 0.447 138 D N 0.440 121.008 120.400 0.280 0.000 2.940 138 D HA 0.189 4.805 4.640 -0.040 0.000 0.366 138 D C -0.816 175.457 176.300 -0.045 0.000 1.446 138 D CA -0.153 53.934 54.000 0.146 0.000 0.780 138 D CB 0.849 41.727 40.800 0.130 0.000 1.206 138 D HN 0.008 nan 8.370 nan 0.000 0.454 139 V N 2.610 122.362 119.914 -0.269 0.000 2.485 139 V HA 0.245 4.342 4.120 -0.040 0.000 0.287 139 V C 0.470 176.398 176.094 -0.278 0.000 1.022 139 V CA 0.580 62.594 62.300 -0.477 0.000 1.067 139 V CB 0.362 31.945 31.823 -0.401 0.000 0.967 139 V HN 0.331 nan 8.190 nan 0.000 0.479 140 K N 4.206 124.382 120.400 -0.373 0.000 2.607 140 K HA 0.478 4.774 4.320 -0.040 0.000 0.287 140 K C -2.952 173.346 176.600 -0.503 0.000 0.996 140 K CA -1.565 54.362 56.287 -0.599 0.000 0.876 140 K CB 1.511 33.711 32.500 -0.500 0.000 1.496 140 K HN 0.078 nan 8.250 nan 0.000 0.415 141 P HA -0.137 nan 4.420 nan 0.000 0.218 141 P C 1.029 178.201 177.300 -0.213 0.000 1.149 141 P CA 1.828 64.735 63.100 -0.321 0.000 0.817 141 P CB 0.030 31.574 31.700 -0.260 0.000 0.785 142 A N -0.691 122.004 122.820 -0.207 0.000 2.121 142 A HA -0.122 4.175 4.320 -0.040 0.000 0.218 142 A C 1.768 179.284 177.584 -0.114 0.000 1.154 142 A CA 1.353 53.307 52.037 -0.138 0.000 0.679 142 A CB -0.945 17.985 19.000 -0.116 0.000 0.795 142 A HN 0.125 nan 8.150 nan 0.000 0.458 143 N N -0.485 118.134 118.700 -0.136 0.000 2.235 143 N HA 0.284 5.000 4.740 -0.040 0.000 0.209 143 N C -0.635 174.814 175.510 -0.103 0.000 1.122 143 N CA 0.270 53.262 53.050 -0.097 0.000 0.845 143 N CB 0.391 38.825 38.487 -0.087 0.000 1.004 143 N HN 0.435 nan 8.380 nan 0.000 0.499 144 I N 0.719 121.221 120.570 -0.114 0.000 2.466 144 I HA 0.353 4.499 4.170 -0.040 0.000 0.289 144 I C -0.407 175.668 176.117 -0.069 0.000 1.026 144 I CA -0.393 60.854 61.300 -0.088 0.000 1.078 144 I CB 1.886 39.819 38.000 -0.111 0.000 1.249 144 I HN -0.319 nan 8.210 nan 0.000 0.429 145 M N 6.038 125.609 119.600 -0.049 0.000 2.598 145 M HA 0.604 5.060 4.480 -0.040 0.000 0.317 145 M C -0.922 175.350 176.300 -0.047 0.000 1.179 145 M CA -0.666 54.605 55.300 -0.050 0.000 0.936 145 M CB 2.912 35.481 32.600 -0.051 0.000 1.713 145 M HN 0.365 nan 8.290 nan 0.000 0.460 146 I N 1.229 121.771 120.570 -0.047 0.000 2.362 146 I HA 0.279 4.425 4.170 -0.040 0.000 0.289 146 I C 0.367 176.452 176.117 -0.052 0.000 0.994 146 I CA -0.534 60.740 61.300 -0.044 0.000 1.158 146 I CB 1.824 39.803 38.000 -0.036 0.000 1.315 146 I HN 0.745 nan 8.210 nan 0.000 0.451 147 S N 4.775 120.439 115.700 -0.059 0.000 2.624 147 S HA 0.361 4.807 4.470 -0.040 0.000 0.263 147 S C 1.319 175.886 174.600 -0.056 0.000 1.287 147 S CA -0.030 58.124 58.200 -0.076 0.000 0.990 147 S CB 1.547 64.695 63.200 -0.087 0.000 0.950 147 S HN 0.722 nan 8.310 nan 0.000 0.561 148 A N 0.716 123.500 122.820 -0.059 0.000 2.070 148 A HA 0.037 4.333 4.320 -0.040 0.000 0.220 148 A C 1.978 179.545 177.584 -0.028 0.000 1.159 148 A CA 1.585 53.601 52.037 -0.036 0.000 0.656 148 A CB -1.421 17.562 19.000 -0.028 0.000 0.800 148 A HN 1.189 nan 8.150 nan 0.000 0.453 149 T N -4.633 109.901 114.554 -0.034 0.000 3.186 149 T HA 0.268 4.594 4.350 -0.040 0.000 0.257 149 T C 0.550 175.234 174.700 -0.027 0.000 1.029 149 T CA 0.312 62.396 62.100 -0.027 0.000 0.916 149 T CB -0.202 68.650 68.868 -0.026 0.000 1.041 149 T HN 0.399 nan 8.240 nan 0.000 0.562 150 N N 0.278 118.960 118.700 -0.029 0.000 2.948 150 N HA -0.146 4.571 4.740 -0.040 0.000 0.239 150 N C 0.026 175.518 175.510 -0.031 0.000 0.954 150 N CA 0.787 53.821 53.050 -0.027 0.000 0.941 150 N CB -1.539 36.937 38.487 -0.020 0.000 1.101 150 N HN 0.924 nan 8.380 nan 0.000 0.579 151 A N -0.062 122.736 122.820 -0.036 0.000 2.363 151 A HA 0.577 4.873 4.320 -0.040 0.000 0.270 151 A C 0.490 178.054 177.584 -0.035 0.000 1.121 151 A CA -0.201 51.814 52.037 -0.036 0.000 0.800 151 A CB 0.838 19.813 19.000 -0.041 0.000 1.052 151 A HN 0.149 nan 8.150 nan 0.000 0.493 152 V N 3.818 123.716 119.914 -0.027 0.000 2.498 152 V HA 0.301 4.397 4.120 -0.040 0.000 0.279 152 V C 0.071 176.161 176.094 -0.006 0.000 1.048 152 V CA -0.184 62.104 62.300 -0.021 0.000 0.967 152 V CB 1.045 32.857 31.823 -0.018 0.000 0.988 152 V HN 0.794 nan 8.190 nan 0.000 0.473 153 K N 4.039 124.436 120.400 -0.005 0.000 2.545 153 K HA 0.538 4.835 4.320 -0.040 0.000 0.252 153 K C -1.211 175.413 176.600 0.040 0.000 0.948 153 K CA -0.495 55.803 56.287 0.018 0.000 0.827 153 K CB 2.230 34.725 32.500 -0.009 0.000 1.128 153 K HN 0.412 nan 8.250 nan 0.000 0.429 154 V N 4.555 124.535 119.914 0.110 0.000 2.532 154 V HA 0.562 4.659 4.120 -0.040 0.000 0.295 154 V C 0.319 176.597 176.094 0.308 0.000 1.041 154 V CA -0.741 61.650 62.300 0.152 0.000 0.926 154 V CB 1.426 33.366 31.823 0.194 0.000 0.992 154 V HN 0.796 nan 8.190 nan 0.000 0.457 155 M N 1.015 120.745 119.600 0.217 0.000 2.664 155 M HA 0.713 5.169 4.480 -0.040 0.000 0.279 155 M C -1.272 175.119 176.300 0.152 0.000 1.275 155 M CA -0.639 54.802 55.300 0.236 0.000 0.829 155 M CB 2.501 35.162 32.600 0.102 0.000 1.727 155 M HN 0.504 nan 8.290 nan 0.000 0.459 156 D N 0.756 121.225 120.400 0.115 0.000 2.760 156 D HA -0.112 4.505 4.640 -0.040 0.000 0.244 156 D C -1.509 174.561 176.300 -0.382 0.000 1.096 156 D CA 0.936 54.906 54.000 -0.050 0.000 0.716 156 D CB -1.683 39.102 40.800 -0.025 0.000 1.075 156 D HN 0.575 nan 8.370 nan 0.000 0.434 157 F N 0.450 120.114 119.950 -0.477 0.000 2.384 157 F HA 0.476 4.979 4.527 -0.040 0.000 0.338 157 F C 1.914 177.507 175.800 -0.346 0.000 1.103 157 F CA 0.903 58.506 58.000 -0.662 0.000 1.157 157 F CB 1.658 40.468 39.000 -0.317 0.000 1.167 157 F HN 0.196 nan 8.300 nan 0.000 0.529 158 G N 2.936 111.658 108.800 -0.131 0.000 2.141 158 G HA2 -0.275 3.661 3.960 -0.040 0.000 0.242 158 G HA3 -0.275 3.661 3.960 -0.040 0.000 0.242 158 G C -0.268 174.605 174.900 -0.046 0.000 0.982 158 G CA -0.527 44.558 45.100 -0.026 0.000 0.662 158 G HN 0.539 nan 8.290 nan 0.000 0.527 159 I N 1.642 122.166 120.570 -0.075 0.000 2.304 159 I HA 0.595 4.741 4.170 -0.040 0.000 0.291 159 I C 0.945 177.040 176.117 -0.037 0.000 1.018 159 I CA -0.203 61.060 61.300 -0.061 0.000 1.260 159 I CB 1.361 39.314 38.000 -0.079 0.000 1.390 159 I HN 0.292 nan 8.210 nan 0.000 0.475 180 A N 0.995 123.859 122.820 0.073 0.000 2.390 180 A HA 0.297 4.593 4.320 -0.040 0.000 0.232 180 A C 1.693 179.331 177.584 0.090 0.000 1.233 180 A CA 0.387 52.469 52.037 0.074 0.000 0.907 180 A CB -0.194 18.853 19.000 0.079 0.000 0.967 180 A HN 0.787 nan 8.150 nan 0.000 0.512 181 Q N -1.218 118.544 119.800 -0.064 0.000 2.291 181 Q HA -0.144 4.173 4.340 -0.040 0.000 0.206 181 Q C 0.254 175.993 176.000 -0.435 0.000 0.976 181 Q CA 1.410 57.024 55.803 -0.315 0.000 0.875 181 Q CB -0.142 28.163 28.738 -0.721 0.000 0.927 181 Q HN 0.904 nan 8.270 nan 0.000 0.450 182 Y N -1.052 119.361 120.300 0.188 0.000 2.557 182 Y HA 0.268 4.793 4.550 -0.042 0.000 0.247 182 Y C 0.258 176.161 175.900 0.005 0.000 1.164 182 Y CA -0.426 57.741 58.100 0.112 0.000 1.218 182 Y CB 0.515 39.005 38.460 0.051 0.000 1.210 182 Y HN -0.079 nan 8.280 nan 0.000 0.529 183 L N 1.272 122.453 121.223 -0.070 0.000 2.439 183 L HA 0.215 4.531 4.340 -0.040 0.000 0.269 183 L C 0.850 177.472 176.870 -0.414 0.000 1.179 183 L CA -0.477 54.260 54.840 -0.173 0.000 0.828 183 L CB 0.791 42.759 42.059 -0.152 0.000 1.106 183 L HN 0.189 nan 8.230 nan 0.000 0.467 184 S N 1.648 117.163 115.700 -0.308 0.000 2.603 184 S HA 0.252 4.699 4.470 -0.040 0.000 0.268 184 S C -1.961 172.292 174.600 -0.578 0.000 1.317 184 S CA -1.200 56.623 58.200 -0.629 0.000 1.012 184 S CB 1.143 64.119 63.200 -0.374 0.000 0.926 184 S HN 0.394 nan 8.310 nan 0.000 0.539 185 P HA -0.172 nan 4.420 nan 0.000 0.215 185 P C 1.671 178.827 177.300 -0.241 0.000 1.153 185 P CA 1.368 64.248 63.100 -0.366 0.000 0.853 185 P CB -0.063 31.438 31.700 -0.333 0.000 0.788 186 E N 0.413 120.475 120.200 -0.231 0.000 2.106 186 E HA -0.227 4.099 4.350 -0.040 0.000 0.192 186 E C 1.838 178.366 176.600 -0.120 0.000 0.984 186 E CA 1.295 57.608 56.400 -0.146 0.000 0.806 186 E CB -1.066 28.563 29.700 -0.119 0.000 0.750 186 E HN 0.363 nan 8.360 nan 0.000 0.458 187 Q N 0.657 120.375 119.800 -0.137 0.000 2.119 187 Q HA -0.013 4.303 4.340 -0.040 0.000 0.201 187 Q C 2.296 178.242 176.000 -0.089 0.000 0.972 187 Q CA 1.640 57.383 55.803 -0.099 0.000 0.847 187 Q CB -0.218 28.463 28.738 -0.094 0.000 0.903 187 Q HN 0.457 nan 8.270 nan 0.000 0.433 188 A N 1.045 123.795 122.820 -0.115 0.000 2.019 188 A HA -0.161 4.135 4.320 -0.040 0.000 0.219 188 A C 1.772 179.320 177.584 -0.060 0.000 1.164 188 A CA 1.171 53.160 52.037 -0.080 0.000 0.644 188 A CB -0.177 18.770 19.000 -0.088 0.000 0.805 188 A HN 0.201 nan 8.150 nan 0.000 0.449 189 R N -1.772 118.685 120.500 -0.072 0.000 2.362 189 R HA 0.240 4.556 4.340 -0.040 0.000 0.227 189 R C 1.153 177.426 176.300 -0.046 0.000 0.905 189 R CA 0.479 56.545 56.100 -0.056 0.000 1.067 189 R CB 0.117 30.376 30.300 -0.067 0.000 1.078 189 R HN 0.624 nan 8.270 nan 0.000 0.516 190 G N 2.092 110.864 108.800 -0.048 0.000 2.160 190 G HA2 -0.251 3.685 3.960 -0.040 0.000 0.251 190 G HA3 -0.251 3.685 3.960 -0.040 0.000 0.251 190 G C -0.273 174.603 174.900 -0.040 0.000 1.008 190 G CA 0.430 45.507 45.100 -0.039 0.000 0.724 190 G HN 0.274 nan 8.290 nan 0.000 0.514 191 D N 0.278 120.648 120.400 -0.049 0.000 2.414 191 D HA 0.506 5.123 4.640 -0.040 0.000 0.259 191 D C 1.329 177.602 176.300 -0.045 0.000 1.269 191 D CA 0.444 54.416 54.000 -0.047 0.000 1.028 191 D CB 0.488 41.255 40.800 -0.055 0.000 1.093 191 D HN 0.530 nan 8.370 nan 0.000 0.545 192 S N -0.824 114.851 115.700 -0.042 0.000 2.576 192 S HA 0.342 4.788 4.470 -0.040 0.000 0.276 192 S C -0.107 174.466 174.600 -0.044 0.000 1.339 192 S CA -0.797 57.380 58.200 -0.038 0.000 1.039 192 S CB 0.643 63.823 63.200 -0.034 0.000 0.902 192 S HN 0.193 nan 8.310 nan 0.000 0.516 193 V N 3.508 123.398 119.914 -0.039 0.000 2.513 193 V HA 0.642 4.738 4.120 -0.040 0.000 0.299 193 V C -0.331 175.739 176.094 -0.041 0.000 1.035 193 V CA -0.523 61.753 62.300 -0.040 0.000 0.889 193 V CB 1.405 33.210 31.823 -0.029 0.000 0.988 193 V HN 1.160 nan 8.190 nan 0.000 0.440 194 D N 3.156 123.525 120.400 -0.052 0.000 2.895 194 D HA 0.530 5.147 4.640 -0.040 0.000 0.320 194 D C 0.900 177.120 176.300 -0.134 0.000 1.249 194 D CA 0.025 53.975 54.000 -0.084 0.000 0.997 194 D CB 1.137 41.891 40.800 -0.077 0.000 1.430 194 D HN 0.490 nan 8.370 nan 0.000 0.558 195 A N -0.385 122.277 122.820 -0.264 0.000 1.986 195 A HA -0.212 4.084 4.320 -0.040 0.000 0.220 195 A C 1.987 179.495 177.584 -0.127 0.000 1.171 195 A CA 1.776 53.527 52.037 -0.477 0.000 0.640 195 A CB -0.825 17.809 19.000 -0.610 0.000 0.811 195 A HN 0.502 nan 8.150 nan 0.000 0.451 196 R N -0.790 119.681 120.500 -0.049 0.000 2.189 196 R HA -0.037 4.279 4.340 -0.040 0.000 0.223 196 R C 2.485 178.829 176.300 0.074 0.000 1.092 196 R CA 1.045 57.168 56.100 0.039 0.000 0.989 196 R CB -0.344 29.975 30.300 0.032 0.000 0.876 196 R HN 0.531 nan 8.270 nan 0.000 0.457 197 S N 0.928 116.646 115.700 0.030 0.000 2.368 197 S HA -0.169 4.277 4.470 -0.040 0.000 0.225 197 S C 1.324 175.990 174.600 0.110 0.000 1.030 197 S CA 1.568 59.794 58.200 0.044 0.000 0.999 197 S CB -0.148 63.051 63.200 -0.003 0.000 0.844 197 S HN 0.224 nan 8.310 nan 0.000 0.459 198 D N 0.656 121.122 120.400 0.110 0.000 2.144 198 D HA -0.047 4.569 4.640 -0.040 0.000 0.200 198 D C 2.095 178.479 176.300 0.140 0.000 0.978 198 D CA 0.934 55.017 54.000 0.139 0.000 0.833 198 D CB -0.603 40.355 40.800 0.263 0.000 0.961 198 D HN 0.279 nan 8.370 nan 0.000 0.470 199 V N 0.611 120.626 119.914 0.169 0.000 2.282 199 V HA -0.299 3.797 4.120 -0.040 0.000 0.249 199 V C 2.200 178.400 176.094 0.176 0.000 1.057 199 V CA 1.666 64.069 62.300 0.172 0.000 1.032 199 V CB -0.688 31.258 31.823 0.205 0.000 0.645 199 V HN 0.229 nan 8.190 nan 0.000 0.447 200 Y N 1.137 121.484 120.300 0.079 0.000 2.114 200 Y HA -0.270 4.257 4.550 -0.039 0.000 0.284 200 Y C 2.796 178.741 175.900 0.075 0.000 1.143 200 Y CA 2.152 60.297 58.100 0.076 0.000 1.135 200 Y CB -0.232 38.255 38.460 0.046 0.000 0.980 200 Y HN 0.219 nan 8.280 nan 0.000 0.499 201 S N 0.362 116.229 115.700 0.279 0.000 2.382 201 S HA -0.200 4.246 4.470 -0.040 0.000 0.228 201 S C 1.835 176.472 174.600 0.062 0.000 1.027 201 S CA 1.406 59.717 58.200 0.185 0.000 0.991 201 S CB -0.675 62.608 63.200 0.137 0.000 0.823 201 S HN 0.454 nan 8.310 nan 0.000 0.469 202 L N 2.049 123.284 121.223 0.020 0.000 2.141 202 L HA 0.060 4.376 4.340 -0.040 0.000 0.209 202 L C 2.242 179.109 176.870 -0.005 0.000 1.094 202 L CA 1.671 56.498 54.840 -0.022 0.000 0.763 202 L CB -1.192 40.850 42.059 -0.028 0.000 0.908 202 L HN 0.310 nan 8.230 nan 0.000 0.437 203 G N -1.318 107.476 108.800 -0.009 0.000 2.442 203 G HA2 -0.277 3.659 3.960 -0.040 0.000 0.219 203 G HA3 -0.277 3.659 3.960 -0.040 0.000 0.219 203 G C 1.584 176.468 174.900 -0.026 0.000 1.141 203 G CA 1.019 46.103 45.100 -0.028 0.000 0.763 203 G HN 0.528 nan 8.290 nan 0.000 0.554 204 C N -0.100 119.169 119.300 -0.053 0.000 2.429 204 C HA -0.001 4.435 4.460 -0.040 0.000 0.277 204 C C 3.066 178.160 174.990 0.173 0.000 1.262 204 C CA 0.712 59.760 59.018 0.050 0.000 1.733 204 C CB -0.920 26.941 27.740 0.201 0.000 2.010 204 C HN 0.299 nan 8.230 nan 0.000 0.483 205 V N 0.910 120.891 119.914 0.112 0.000 2.295 205 V HA -0.200 3.897 4.120 -0.040 0.000 0.246 205 V C 2.385 178.505 176.094 0.043 0.000 1.049 205 V CA 1.968 64.288 62.300 0.033 0.000 1.024 205 V CB -0.852 30.917 31.823 -0.090 0.000 0.648 205 V HN 0.501 nan 8.190 nan 0.000 0.447 206 L N -0.338 120.906 121.223 0.034 0.000 2.012 206 L HA -0.238 4.078 4.340 -0.040 0.000 0.210 206 L C 2.303 179.204 176.870 0.052 0.000 1.073 206 L CA 2.214 57.070 54.840 0.026 0.000 0.748 206 L CB -0.970 41.102 42.059 0.021 0.000 0.891 206 L HN 0.451 nan 8.230 nan 0.000 0.431 207 Y N 0.259 120.533 120.300 -0.045 0.000 2.128 207 Y HA -0.334 4.193 4.550 -0.038 0.000 0.284 207 Y C 2.703 178.571 175.900 -0.054 0.000 1.154 207 Y CA 2.282 60.345 58.100 -0.061 0.000 1.149 207 Y CB -0.025 38.375 38.460 -0.101 0.000 0.976 207 Y HN 0.473 nan 8.280 nan 0.000 0.505 208 E N -0.434 119.903 120.200 0.229 0.000 2.072 208 E HA -0.173 4.154 4.350 -0.040 0.000 0.190 208 E C 2.107 178.717 176.600 0.017 0.000 0.982 208 E CA 1.655 58.143 56.400 0.146 0.000 0.803 208 E CB -0.144 29.667 29.700 0.184 0.000 0.755 208 E HN 0.454 nan 8.360 nan 0.000 0.453 209 V N -0.818 119.093 119.914 -0.005 0.000 2.667 209 V HA -0.136 3.961 4.120 -0.040 0.000 0.252 209 V C 2.120 178.159 176.094 -0.092 0.000 1.065 209 V CA 1.103 63.375 62.300 -0.046 0.000 1.083 209 V CB -0.531 31.269 31.823 -0.038 0.000 0.692 209 V HN 0.203 nan 8.190 nan 0.000 0.468 210 L N 1.371 122.528 121.223 -0.110 0.000 2.095 210 L HA -0.027 4.289 4.340 -0.040 0.000 0.204 210 L C 2.821 179.526 176.870 -0.275 0.000 1.080 210 L CA 1.960 56.706 54.840 -0.156 0.000 0.759 210 L CB -0.646 41.322 42.059 -0.152 0.000 0.914 210 L HN 0.605 nan 8.230 nan 0.000 0.439 211 T N -4.750 109.625 114.554 -0.299 0.000 3.014 211 T HA 0.250 4.576 4.350 -0.040 0.000 0.250 211 T C 1.466 175.968 174.700 -0.329 0.000 1.060 211 T CA 0.554 62.444 62.100 -0.351 0.000 1.040 211 T CB 0.862 69.552 68.868 -0.296 0.000 0.971 211 T HN 0.426 nan 8.240 nan 0.000 0.497 212 G N 0.960 109.633 108.800 -0.212 0.000 2.199 212 G HA2 -0.172 3.765 3.960 -0.040 0.000 0.254 212 G HA3 -0.172 3.765 3.960 -0.040 0.000 0.254 212 G C -0.229 174.663 174.900 -0.013 0.000 0.982 212 G CA 0.178 45.208 45.100 -0.117 0.000 0.632 212 G HN 0.640 nan 8.290 nan 0.000 0.529 213 E N 0.668 120.889 120.200 0.036 0.000 2.293 213 E HA 0.454 4.780 4.350 -0.040 0.000 0.270 213 E C -2.716 173.978 176.600 0.157 0.000 0.879 213 E CA -1.804 54.650 56.400 0.090 0.000 0.756 213 E CB 2.814 32.567 29.700 0.088 0.000 1.208 213 E HN 0.167 nan 8.360 nan 0.000 0.428 214 P HA 0.100 nan 4.420 nan 0.000 0.272 214 P C -1.980 175.156 177.300 -0.273 0.000 1.240 214 P CA -1.031 62.056 63.100 -0.022 0.000 0.791 214 P CB 0.415 32.052 31.700 -0.105 0.000 0.978 215 P HA -0.037 nan 4.420 nan 0.000 0.217 215 P C -0.118 176.487 177.300 -1.159 0.000 1.150 215 P CA 1.602 63.824 63.100 -1.464 0.000 0.832 215 P CB -0.007 30.598 31.700 -1.825 0.000 0.787 216 F N -0.438 119.306 119.950 -0.343 0.000 2.547 216 F HA 0.447 4.950 4.527 -0.040 0.000 0.316 216 F C 0.705 176.386 175.800 -0.197 0.000 1.121 216 F CA -0.724 57.109 58.000 -0.277 0.000 0.911 216 F CB 1.456 40.203 39.000 -0.423 0.000 1.179 216 F HN -0.285 nan 8.300 nan 0.000 0.443 217 T N -0.719 113.869 114.554 0.057 0.000 2.907 217 T HA 1.006 5.332 4.350 -0.040 0.000 0.290 217 T C -0.373 174.351 174.700 0.039 0.000 1.066 217 T CA -0.857 61.260 62.100 0.028 0.000 1.012 217 T CB 2.149 71.028 68.868 0.018 0.000 1.184 217 T HN 1.084 nan 8.240 nan 0.000 0.522 218 G N -0.207 108.610 108.800 0.028 0.000 2.506 218 G HA2 0.468 4.404 3.960 -0.040 0.000 0.292 218 G HA3 0.468 4.404 3.960 -0.040 0.000 0.292 218 G C -0.892 174.021 174.900 0.021 0.000 1.425 218 G CA -0.693 44.422 45.100 0.024 0.000 0.788 218 G HN 0.521 nan 8.290 nan 0.000 0.490 219 D N -0.345 120.064 120.400 0.015 0.000 2.355 219 D HA 0.204 4.821 4.640 -0.040 0.000 0.218 219 D C 1.304 177.613 176.300 0.015 0.000 1.004 219 D CA 1.383 55.392 54.000 0.014 0.000 0.880 219 D CB 0.457 41.261 40.800 0.007 0.000 0.911 219 D HN 0.634 nan 8.370 nan 0.000 0.528 220 S N -1.637 114.072 115.700 0.015 0.000 2.588 220 S HA 0.390 4.836 4.470 -0.040 0.000 0.269 220 S C -2.476 172.139 174.600 0.024 0.000 1.157 220 S CA -0.996 57.215 58.200 0.018 0.000 0.824 220 S CB 2.428 65.634 63.200 0.009 0.000 1.126 220 S HN -0.290 nan 8.310 nan 0.000 0.464 221 P HA 0.015 nan 4.420 nan 0.000 0.221 221 P C 1.520 178.844 177.300 0.040 0.000 1.150 221 P CA 0.663 63.786 63.100 0.039 0.000 0.800 221 P CB -0.248 31.476 31.700 0.040 0.000 0.787 222 V N 0.841 120.773 119.914 0.029 0.000 2.343 222 V HA -0.214 3.882 4.120 -0.040 0.000 0.247 222 V C 2.991 179.111 176.094 0.044 0.000 1.051 222 V CA 2.449 64.767 62.300 0.030 0.000 1.036 222 V CB -1.719 30.110 31.823 0.011 0.000 0.654 222 V HN 0.264 nan 8.190 nan 0.000 0.451 223 S N -0.395 115.319 115.700 0.023 0.000 2.382 223 S HA -0.149 4.297 4.470 -0.040 0.000 0.228 223 S C 1.935 176.563 174.600 0.046 0.000 1.027 223 S CA 1.824 60.039 58.200 0.024 0.000 0.991 223 S CB -0.167 63.032 63.200 -0.002 0.000 0.823 223 S HN 0.333 nan 8.310 nan 0.000 0.469 224 V N 1.961 121.892 119.914 0.028 0.000 2.379 224 V HA -0.007 4.090 4.120 -0.040 0.000 0.245 224 V C 2.939 179.029 176.094 -0.007 0.000 1.044 224 V CA 1.529 63.825 62.300 -0.006 0.000 1.036 224 V CB -1.336 30.507 31.823 0.033 0.000 0.664 224 V HN 0.608 nan 8.190 nan 0.000 0.453 225 A N -0.586 122.281 122.820 0.079 0.000 1.908 225 A HA -0.297 4.000 4.320 -0.040 0.000 0.218 225 A C 2.167 179.754 177.584 0.005 0.000 1.181 225 A CA 2.200 54.291 52.037 0.091 0.000 0.627 225 A CB -0.857 18.178 19.000 0.059 0.000 0.818 225 A HN 0.661 nan 8.150 nan 0.000 0.445 226 Y N 0.651 120.894 120.300 -0.096 0.000 2.165 226 Y HA -0.299 4.227 4.550 -0.041 0.000 0.286 226 Y C 2.480 178.246 175.900 -0.224 0.000 1.155 226 Y CA 2.461 60.486 58.100 -0.125 0.000 1.164 226 Y CB -0.408 37.992 38.460 -0.100 0.000 0.978 226 Y HN 0.458 nan 8.280 nan 0.000 0.513 227 Q N -1.155 118.453 119.800 -0.321 0.000 2.079 227 Q HA -0.218 4.098 4.340 -0.040 0.000 0.200 227 Q C 2.115 177.437 176.000 -1.130 0.000 0.974 227 Q CA 1.435 56.797 55.803 -0.736 0.000 0.840 227 Q CB -0.320 27.953 28.738 -0.776 0.000 0.898 227 Q HN 0.617 nan 8.270 nan 0.000 0.430 228 H N -0.407 118.174 119.070 -0.816 0.000 2.387 228 H HA -0.106 4.426 4.556 -0.040 0.000 0.299 228 H C 2.160 177.267 175.328 -0.368 0.000 1.099 228 H CA 1.447 57.199 56.048 -0.494 0.000 1.315 228 H CB 0.028 29.669 29.762 -0.201 0.000 1.380 228 H HN 0.096 nan 8.280 nan 0.000 0.513 229 V N 0.701 120.453 119.914 -0.271 0.000 2.407 229 V HA -0.130 3.966 4.120 -0.040 0.000 0.245 229 V C 2.226 178.130 176.094 -0.316 0.000 1.041 229 V CA 1.506 63.648 62.300 -0.264 0.000 1.040 229 V CB 0.009 31.682 31.823 -0.250 0.000 0.671 229 V HN 0.300 nan 8.190 nan 0.000 0.455 230 R N -0.626 119.571 120.500 -0.506 0.000 2.369 230 R HA 0.325 4.641 4.340 -0.040 0.000 0.210 230 R C 0.397 176.511 176.300 -0.310 0.000 0.881 230 R CA 0.123 55.945 56.100 -0.463 0.000 1.031 230 R CB 0.550 30.374 30.300 -0.792 0.000 1.184 230 R HN 0.505 nan 8.270 nan 0.000 0.581 231 E N 1.595 121.597 120.200 -0.331 0.000 2.199 231 E HA 0.199 4.526 4.350 -0.040 0.000 0.269 231 E C -1.025 175.591 176.600 0.027 0.000 0.899 231 E CA -0.669 55.646 56.400 -0.142 0.000 0.772 231 E CB 1.795 31.419 29.700 -0.126 0.000 1.155 231 E HN -0.074 nan 8.360 nan 0.000 0.408 232 D N 3.895 124.356 120.400 0.101 0.000 2.389 232 D HA 0.132 4.748 4.640 -0.040 0.000 0.247 232 D C -2.032 174.417 176.300 0.250 0.000 1.128 232 D CA -1.218 52.883 54.000 0.168 0.000 0.884 232 D CB 0.498 41.357 40.800 0.099 0.000 1.194 232 D HN 0.127 nan 8.370 nan 0.000 0.441 233 P HA 0.146 nan 4.420 nan 0.000 0.271 233 P C 0.218 177.546 177.300 0.047 0.000 1.218 233 P CA -0.294 62.775 63.100 -0.051 0.000 0.780 233 P CB 0.669 32.195 31.700 -0.289 0.000 0.901 234 I N 4.011 124.611 120.570 0.050 0.000 2.683 234 I HA 0.028 4.174 4.170 -0.040 0.000 0.286 234 I C -1.782 174.431 176.117 0.159 0.000 1.175 234 I CA -1.607 59.756 61.300 0.105 0.000 1.429 234 I CB -0.202 37.859 38.000 0.102 0.000 1.371 234 I HN 0.184 nan 8.210 nan 0.000 0.569 235 P HA 0.005 nan 4.420 nan 0.000 0.264 235 P C -2.022 175.271 177.300 -0.013 0.000 1.183 235 P CA -0.847 62.290 63.100 0.062 0.000 0.763 235 P CB 0.051 31.770 31.700 0.031 0.000 0.807 236 P HA -0.210 nan 4.420 nan 0.000 0.216 236 P C 1.444 178.658 177.300 -0.143 0.000 1.150 236 P CA 1.794 64.703 63.100 -0.319 0.000 0.843 236 P CB -0.335 31.138 31.700 -0.378 0.000 0.787 237 S N -0.969 114.685 115.700 -0.076 0.000 2.447 237 S HA -0.032 4.414 4.470 -0.040 0.000 0.233 237 S C 1.959 176.538 174.600 -0.035 0.000 1.006 237 S CA 1.017 59.190 58.200 -0.046 0.000 0.957 237 S CB -1.116 62.064 63.200 -0.034 0.000 0.773 237 S HN 0.122 nan 8.310 nan 0.000 0.507 238 A N 1.710 124.516 122.820 -0.023 0.000 2.021 238 A HA 0.243 4.539 4.320 -0.040 0.000 0.216 238 A C 2.290 179.875 177.584 0.001 0.000 1.163 238 A CA 0.220 52.253 52.037 -0.007 0.000 0.676 238 A CB -0.233 18.773 19.000 0.010 0.000 0.818 238 A HN 0.320 nan 8.150 nan 0.000 0.453 239 R N -0.922 119.578 120.500 -0.001 0.000 2.153 239 R HA 0.081 4.397 4.340 -0.040 0.000 0.218 239 R C -0.025 176.319 176.300 0.073 0.000 1.072 239 R CA 0.911 57.026 56.100 0.025 0.000 0.990 239 R CB -0.521 29.773 30.300 -0.009 0.000 0.889 239 R HN 0.743 nan 8.270 nan 0.000 0.452 240 H N -0.273 118.750 119.070 -0.079 0.000 3.094 240 H HA 0.103 4.636 4.556 -0.039 0.000 0.346 240 H C -0.948 174.341 175.328 -0.065 0.000 1.238 240 H CA -0.769 55.237 56.048 -0.071 0.000 1.209 240 H CB 1.295 31.003 29.762 -0.090 0.000 1.911 240 H HN -0.040 nan 8.280 nan 0.000 0.540 241 E N 2.518 122.278 120.200 -0.733 0.000 2.390 241 E HA 0.336 4.662 4.350 -0.040 0.000 0.261 241 E C 0.597 177.040 176.600 -0.261 0.000 1.076 241 E CA 0.168 56.314 56.400 -0.423 0.000 0.905 241 E CB 0.931 30.406 29.700 -0.375 0.000 0.984 241 E HN 1.047 nan 8.360 nan 0.000 0.427 242 G N 2.085 110.810 108.800 -0.125 0.000 2.136 242 G HA2 -0.235 3.701 3.960 -0.040 0.000 0.242 242 G HA3 -0.235 3.701 3.960 -0.040 0.000 0.242 242 G C -0.078 174.809 174.900 -0.022 0.000 0.989 242 G CA 0.354 45.420 45.100 -0.057 0.000 0.682 242 G HN 0.420 nan 8.290 nan 0.000 0.522 243 L N 1.701 122.910 121.223 -0.024 0.000 2.313 243 L HA 0.627 4.944 4.340 -0.040 0.000 0.283 243 L C 1.020 177.875 176.870 -0.025 0.000 1.013 243 L CA -0.453 54.377 54.840 -0.017 0.000 0.816 243 L CB 1.852 43.901 42.059 -0.016 0.000 1.236 243 L HN 0.350 nan 8.230 nan 0.000 0.419 244 S N 1.627 117.315 115.700 -0.020 0.000 2.632 244 S HA 0.450 4.896 4.470 -0.040 0.000 0.267 244 S C 1.071 175.664 174.600 -0.012 0.000 1.276 244 S CA -0.086 58.105 58.200 -0.016 0.000 0.998 244 S CB 1.794 64.986 63.200 -0.013 0.000 0.953 244 S HN 0.688 nan 8.310 nan 0.000 0.547 245 A N 0.803 123.619 122.820 -0.007 0.000 1.969 245 A HA -0.043 4.253 4.320 -0.040 0.000 0.218 245 A C 1.694 179.282 177.584 0.007 0.000 1.169 245 A CA 1.518 53.554 52.037 -0.001 0.000 0.635 245 A CB -1.006 17.994 19.000 0.000 0.000 0.810 245 A HN 0.856 nan 8.150 nan 0.000 0.445 246 D N -0.474 119.932 120.400 0.009 0.000 2.144 246 D HA -0.110 4.506 4.640 -0.040 0.000 0.199 246 D C 1.743 178.059 176.300 0.027 0.000 0.984 246 D CA 0.870 54.882 54.000 0.020 0.000 0.834 246 D CB -0.271 40.539 40.800 0.018 0.000 0.955 246 D HN 0.311 nan 8.370 nan 0.000 0.465 247 L N 1.054 122.286 121.223 0.015 0.000 2.093 247 L HA -0.102 4.214 4.340 -0.040 0.000 0.208 247 L C 1.440 178.318 176.870 0.014 0.000 1.085 247 L CA 1.601 56.450 54.840 0.014 0.000 0.755 247 L CB -0.552 41.505 42.059 -0.004 0.000 0.904 247 L HN -0.147 nan 8.230 nan 0.000 0.435 248 D N -0.249 120.153 120.400 0.004 0.000 2.116 248 D HA -0.209 4.408 4.640 -0.040 0.000 0.193 248 D C 2.195 178.515 176.300 0.033 0.000 0.998 248 D CA 1.610 55.615 54.000 0.008 0.000 0.836 248 D CB -0.130 40.672 40.800 0.005 0.000 0.951 248 D HN 0.430 nan 8.370 nan 0.000 0.449 249 A N 0.370 123.212 122.820 0.036 0.000 1.902 249 A HA -0.140 4.156 4.320 -0.040 0.000 0.217 249 A C 2.556 180.185 177.584 0.075 0.000 1.181 249 A CA 1.387 53.450 52.037 0.044 0.000 0.623 249 A CB -0.698 18.326 19.000 0.040 0.000 0.818 249 A HN 0.164 nan 8.150 nan 0.000 0.443 250 V N -0.501 119.481 119.914 0.112 0.000 2.307 250 V HA -0.199 3.897 4.120 -0.040 0.000 0.245 250 V C 2.568 178.787 176.094 0.208 0.000 1.045 250 V CA 1.877 64.305 62.300 0.213 0.000 1.024 250 V CB -0.718 31.203 31.823 0.164 0.000 0.651 250 V HN 0.364 nan 8.190 nan 0.000 0.449 251 V N -0.112 119.872 119.914 0.118 0.000 2.343 251 V HA -0.229 3.867 4.120 -0.040 0.000 0.247 251 V C 2.242 178.394 176.094 0.096 0.000 1.051 251 V CA 1.917 64.280 62.300 0.106 0.000 1.036 251 V CB -0.512 31.356 31.823 0.075 0.000 0.654 251 V HN 0.445 nan 8.190 nan 0.000 0.451 252 L N -0.309 120.960 121.223 0.076 0.000 2.291 252 L HA -0.108 4.209 4.340 -0.040 0.000 0.214 252 L C 2.477 179.361 176.870 0.022 0.000 1.120 252 L CA 1.265 56.138 54.840 0.055 0.000 0.799 252 L CB -0.511 41.580 42.059 0.053 0.000 0.925 252 L HN 0.325 nan 8.230 nan 0.000 0.446 253 K N 0.904 121.298 120.400 -0.009 0.000 2.025 253 K HA -0.152 4.144 4.320 -0.040 0.000 0.207 253 K C 2.208 178.750 176.600 -0.096 0.000 1.049 253 K CA 1.287 57.491 56.287 -0.138 0.000 0.933 253 K CB -0.097 32.168 32.500 -0.391 0.000 0.714 253 K HN 0.207 nan 8.250 nan 0.000 0.438 254 A N 1.117 123.976 122.820 0.066 0.000 1.940 254 A HA -0.119 4.178 4.320 -0.040 0.000 0.219 254 A C 1.839 179.448 177.584 0.041 0.000 1.176 254 A CA 1.345 53.474 52.037 0.154 0.000 0.631 254 A CB -0.520 18.601 19.000 0.201 0.000 0.814 254 A HN 0.369 nan 8.150 nan 0.000 0.446 255 L N -0.217 120.986 121.223 -0.033 0.000 2.629 255 L HA 0.237 4.553 4.340 -0.040 0.000 0.230 255 L C 1.135 178.115 176.870 0.182 0.000 1.151 255 L CA -0.293 54.473 54.840 -0.124 0.000 0.924 255 L CB -0.528 41.428 42.059 -0.173 0.000 1.137 255 L HN 0.374 nan 8.230 nan 0.000 0.457 256 A N 0.246 123.158 122.820 0.153 0.000 2.531 256 A HA 0.087 4.383 4.320 -0.040 0.000 0.236 256 A C 1.238 178.942 177.584 0.200 0.000 1.062 256 A CA -0.094 52.023 52.037 0.134 0.000 0.760 256 A CB 0.444 19.472 19.000 0.047 0.000 0.995 256 A HN 0.116 nan 8.150 nan 0.000 0.501 257 K N 1.249 121.726 120.400 0.128 0.000 2.025 257 K HA -0.078 4.218 4.320 -0.040 0.000 0.207 257 K C 0.653 177.258 176.600 0.008 0.000 1.049 257 K CA 0.844 57.171 56.287 0.066 0.000 0.933 257 K CB -0.423 32.088 32.500 0.017 0.000 0.714 257 K HN 0.740 nan 8.250 nan 0.000 0.438 258 N N 1.797 120.503 118.700 0.010 0.000 2.430 258 N HA 0.043 4.759 4.740 -0.040 0.000 0.265 258 N C -2.122 173.390 175.510 0.003 0.000 1.100 258 N CA -1.822 51.223 53.050 -0.008 0.000 0.961 258 N CB 1.438 39.919 38.487 -0.010 0.000 1.075 258 N HN -0.205 nan 8.380 nan 0.000 0.478 259 P HA -0.138 nan 4.420 nan 0.000 0.217 259 P C 0.614 177.917 177.300 0.004 0.000 1.148 259 P CA 1.172 64.275 63.100 0.005 0.000 0.834 259 P CB 0.388 32.080 31.700 -0.013 0.000 0.783 260 E N -1.114 119.083 120.200 -0.006 0.000 2.338 260 E HA -0.082 4.245 4.350 -0.040 0.000 0.197 260 E C 1.077 177.667 176.600 -0.016 0.000 1.007 260 E CA 0.758 57.153 56.400 -0.009 0.000 0.849 260 E CB -0.620 29.073 29.700 -0.011 0.000 0.774 260 E HN 0.380 nan 8.360 nan 0.000 0.506 261 N N 0.549 119.237 118.700 -0.019 0.000 2.280 261 N HA 0.041 4.757 4.740 -0.040 0.000 0.192 261 N C 0.542 176.005 175.510 -0.078 0.000 1.109 261 N CA 0.118 53.144 53.050 -0.040 0.000 0.855 261 N CB 0.562 39.034 38.487 -0.025 0.000 0.974 261 N HN 0.106 nan 8.380 nan 0.000 0.482 262 R N -0.219 120.251 120.500 -0.050 0.000 2.531 262 R HA 0.233 4.550 4.340 -0.040 0.000 0.260 262 R C -0.284 175.933 176.300 -0.139 0.000 1.144 262 R CA -0.610 55.442 56.100 -0.080 0.000 1.171 262 R CB 0.209 30.544 30.300 0.059 0.000 1.199 262 R HN 0.012 nan 8.270 nan 0.000 0.594 263 Y N 1.619 121.948 120.300 0.050 0.000 2.620 263 Y HA -0.106 4.420 4.550 -0.040 0.000 0.330 263 Y C 1.574 177.500 175.900 0.043 0.000 1.186 263 Y CA 0.327 58.453 58.100 0.044 0.000 1.467 263 Y CB 0.340 38.828 38.460 0.046 0.000 1.262 263 Y HN 0.356 nan 8.280 nan 0.000 0.550 264 Q N 1.260 121.163 119.800 0.172 0.000 2.389 264 Q HA 0.014 4.330 4.340 -0.040 0.000 0.204 264 Q C 0.516 176.576 176.000 0.100 0.000 0.944 264 Q CA 0.847 56.710 55.803 0.100 0.000 0.908 264 Q CB 0.077 28.854 28.738 0.065 0.000 1.002 264 Q HN 0.819 nan 8.270 nan 0.000 0.493 265 T N -5.201 109.436 114.554 0.139 0.000 2.896 265 T HA 0.669 4.996 4.350 -0.040 0.000 0.297 265 T C 0.728 175.513 174.700 0.142 0.000 1.108 265 T CA -0.258 61.922 62.100 0.133 0.000 1.004 265 T CB 1.677 70.609 68.868 0.106 0.000 1.159 265 T HN -0.090 nan 8.240 nan 0.000 0.499 266 A N 0.984 123.907 122.820 0.171 0.000 1.972 266 A HA 0.284 4.580 4.320 -0.040 0.000 0.219 266 A C 2.499 180.089 177.584 0.010 0.000 1.169 266 A CA 1.858 53.949 52.037 0.090 0.000 0.635 266 A CB -1.399 17.649 19.000 0.080 0.000 0.810 266 A HN 1.361 nan 8.150 nan 0.000 0.446 267 A N -0.133 122.707 122.820 0.034 0.000 1.933 267 A HA -0.172 4.124 4.320 -0.040 0.000 0.218 267 A C 1.922 179.493 177.584 -0.022 0.000 1.175 267 A CA 1.613 53.654 52.037 0.007 0.000 0.628 267 A CB -0.469 18.549 19.000 0.031 0.000 0.814 267 A HN 0.638 nan 8.150 nan 0.000 0.444 268 E N -1.038 119.166 120.200 0.007 0.000 2.072 268 E HA -0.198 4.129 4.350 -0.040 0.000 0.191 268 E C 2.050 178.516 176.600 -0.223 0.000 0.985 268 E CA 1.324 57.735 56.400 0.018 0.000 0.801 268 E CB -0.250 29.556 29.700 0.176 0.000 0.750 268 E HN 0.734 nan 8.360 nan 0.000 0.452 269 M N 0.813 120.152 119.600 -0.435 0.000 2.086 269 M HA -0.227 4.229 4.480 -0.040 0.000 0.261 269 M C 2.441 178.444 176.300 -0.495 0.000 1.067 269 M CA 1.536 56.257 55.300 -0.966 0.000 1.116 269 M CB 0.011 32.274 32.600 -0.563 0.000 1.348 269 M HN -0.103 nan 8.290 nan 0.000 0.407 270 R N 0.051 120.403 120.500 -0.247 0.000 2.083 270 R HA -0.173 4.143 4.340 -0.040 0.000 0.237 270 R C 2.077 178.301 176.300 -0.126 0.000 1.137 270 R CA 1.834 57.843 56.100 -0.151 0.000 0.951 270 R CB -0.498 29.749 30.300 -0.088 0.000 0.851 270 R HN 0.542 nan 8.270 nan 0.000 0.434 271 A N 0.814 123.570 122.820 -0.107 0.000 1.908 271 A HA -0.216 4.080 4.320 -0.040 0.000 0.218 271 A C 1.746 179.301 177.584 -0.048 0.000 1.181 271 A CA 2.033 54.038 52.037 -0.054 0.000 0.627 271 A CB -0.578 18.410 19.000 -0.020 0.000 0.818 271 A HN 0.389 nan 8.150 nan 0.000 0.445 272 D N -0.355 119.989 120.400 -0.093 0.000 2.149 272 D HA -0.040 4.576 4.640 -0.040 0.000 0.201 272 D C 1.941 178.224 176.300 -0.029 0.000 0.972 272 D CA 0.735 54.718 54.000 -0.029 0.000 0.835 272 D CB -0.218 40.604 40.800 0.036 0.000 0.966 272 D HN 0.439 nan 8.370 nan 0.000 0.476 273 L N -0.129 121.044 121.223 -0.083 0.000 2.042 273 L HA -0.163 4.153 4.340 -0.040 0.000 0.210 273 L C 2.472 179.347 176.870 0.007 0.000 1.076 273 L CA 0.620 55.438 54.840 -0.037 0.000 0.749 273 L CB -0.337 41.681 42.059 -0.069 0.000 0.893 273 L HN -0.031 nan 8.230 nan 0.000 0.432 274 V N -0.292 119.612 119.914 -0.017 0.000 2.343 274 V HA -0.274 3.822 4.120 -0.040 0.000 0.247 274 V C 2.611 178.736 176.094 0.051 0.000 1.051 274 V CA 1.678 63.980 62.300 0.003 0.000 1.036 274 V CB -0.608 31.200 31.823 -0.026 0.000 0.654 274 V HN 0.402 nan 8.190 nan 0.000 0.451 275 R N -0.333 120.188 120.500 0.035 0.000 2.080 275 R HA -0.158 4.159 4.340 -0.040 0.000 0.236 275 R C 2.237 178.568 176.300 0.053 0.000 1.137 275 R CA 1.756 57.882 56.100 0.043 0.000 0.943 275 R CB -0.731 29.592 30.300 0.037 0.000 0.846 275 R HN 0.400 nan 8.270 nan 0.000 0.431 276 V N 0.458 120.405 119.914 0.055 0.000 2.407 276 V HA -0.270 3.826 4.120 -0.040 0.000 0.248 276 V C 2.374 178.502 176.094 0.057 0.000 1.055 276 V CA 1.794 64.123 62.300 0.047 0.000 1.049 276 V CB -0.811 31.037 31.823 0.042 0.000 0.662 276 V HN 0.454 nan 8.190 nan 0.000 0.455 277 H N 0.572 119.637 119.070 -0.009 0.000 2.387 277 H HA -0.120 4.412 4.556 -0.040 0.000 0.299 277 H C 1.757 177.081 175.328 -0.007 0.000 1.099 277 H CA 1.553 57.594 56.048 -0.010 0.000 1.315 277 H CB 0.151 29.905 29.762 -0.014 0.000 1.380 277 H HN 0.395 nan 8.280 nan 0.000 0.513 278 N N -0.241 118.522 118.700 0.105 0.000 2.322 278 N HA 0.004 4.721 4.740 -0.040 0.000 0.194 278 N C 0.913 176.429 175.510 0.011 0.000 1.126 278 N CA 0.790 53.873 53.050 0.055 0.000 0.845 278 N CB 0.586 39.117 38.487 0.073 0.000 0.976 278 N HN 0.528 nan 8.380 nan 0.000 0.475 279 G N 1.332 110.130 108.800 -0.003 0.000 2.160 279 G HA2 -0.277 3.660 3.960 -0.040 0.000 0.251 279 G HA3 -0.277 3.660 3.960 -0.040 0.000 0.251 279 G C -0.201 174.702 174.900 0.005 0.000 1.008 279 G CA 0.171 45.266 45.100 -0.009 0.000 0.724 279 G HN 0.416 nan 8.290 nan 0.000 0.514 280 E N 0.823 121.033 120.200 0.016 0.000 2.248 280 E HA 0.470 4.796 4.350 -0.040 0.000 0.272 280 E C -2.271 174.342 176.600 0.022 0.000 1.008 280 E CA -2.122 54.289 56.400 0.019 0.000 0.856 280 E CB 1.390 31.105 29.700 0.024 0.000 1.120 280 E HN 0.150 nan 8.360 nan 0.000 0.397 281 P HA 0.096 nan 4.420 nan 0.000 0.271 281 P C -2.484 174.838 177.300 0.036 0.000 1.216 281 P CA -1.212 61.903 63.100 0.026 0.000 0.771 281 P CB -0.062 31.651 31.700 0.022 0.000 0.864 282 P HA 0.196 nan 4.420 nan 0.000 0.276 282 P C 0.457 177.797 177.300 0.068 0.000 1.252 282 P CA -0.148 62.992 63.100 0.067 0.000 0.802 282 P CB 1.285 33.036 31.700 0.085 0.000 1.035 283 E N -0.092 120.162 120.200 0.090 0.000 2.371 283 E HA 0.082 4.408 4.350 -0.040 0.000 0.194 283 E C 0.772 177.410 176.600 0.063 0.000 1.012 283 E CA -0.008 56.438 56.400 0.077 0.000 0.860 283 E CB -0.004 29.749 29.700 0.088 0.000 0.811 283 E HN 0.527 nan 8.360 nan 0.000 0.502 284 A N 2.946 125.816 122.820 0.084 0.000 2.520 284 A HA 0.131 4.427 4.320 -0.040 0.000 0.235 284 A C -2.185 175.404 177.584 0.009 0.000 1.065 284 A CA -1.004 51.046 52.037 0.022 0.000 0.764 284 A CB -0.274 18.759 19.000 0.055 0.000 1.002 284 A HN -0.105 nan 8.150 nan 0.000 0.502 285 P HA 0.080 nan 4.420 nan 0.000 0.265 285 P C -0.141 177.162 177.300 0.004 0.000 1.193 285 P CA 0.050 63.146 63.100 -0.007 0.000 0.765 285 P CB 0.393 32.082 31.700 -0.018 0.000 0.823 286 K N 2.064 122.469 120.400 0.008 0.000 2.414 286 K HA 0.209 4.505 4.320 -0.040 0.000 0.272 286 K C -0.873 175.733 176.600 0.010 0.000 0.993 286 K CA -0.112 56.181 56.287 0.011 0.000 0.964 286 K CB 0.250 32.755 32.500 0.009 0.000 0.925 286 K HN 0.148 nan 8.250 nan 0.000 0.487 287 V N 6.074 125.995 119.914 0.012 0.000 2.444 287 V HA 0.326 4.422 4.120 -0.040 0.000 0.294 287 V C -0.361 175.739 176.094 0.011 0.000 1.022 287 V CA -0.846 61.462 62.300 0.013 0.000 0.850 287 V CB 1.336 33.169 31.823 0.018 0.000 0.992 287 V HN 0.653 nan 8.190 nan 0.000 0.426 288 L N 5.019 126.249 121.223 0.010 0.000 2.317 288 L HA 0.769 5.085 4.340 -0.040 0.000 0.281 288 L C 0.416 177.291 176.870 0.009 0.000 1.024 288 L CA -0.205 54.639 54.840 0.008 0.000 0.810 288 L CB 2.098 44.161 42.059 0.007 0.000 1.240 288 L HN 0.825 nan 8.230 nan 0.000 0.427 289 T N -1.795 112.762 114.554 0.006 0.000 2.907 289 T HA 0.849 5.175 4.350 -0.040 0.000 0.290 289 T C -0.574 174.128 174.700 0.004 0.000 1.066 289 T CA -0.235 61.869 62.100 0.007 0.000 1.012 289 T CB 2.203 71.074 68.868 0.005 0.000 1.184 289 T HN 0.615 nan 8.240 nan 0.000 0.522 290 D N 0.000 120.402 120.400 0.004 0.000 6.856 290 D HA 0.000 4.616 4.640 -0.040 0.000 0.175 290 D CA 0.000 54.001 54.000 0.002 0.000 0.868 290 D CB 0.000 40.802 40.800 0.003 0.000 0.688 290 D HN 0.000 nan 8.370 nan 0.000 0.683