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 1zyl_1_A DATA FIRST_RESID 4 DATA SEQUENCE SAFTFQTLHP DTIMDALFEH GIRVDSGLTP LNSYENRVYQ FQDEDRRRFV DATA SEQUENCE VKFYRPERWT ADQILEEHQF ALQLVNDEVP VAAPVAFNGQ TLLNHQGFYF DATA SEQUENCE AVFPSVGGRQ FEADNIDQME AVGRYLGRMH QTGRKQLFIH RPTIGLNEYL DATA SEQUENCE IEPRKLFEDA TLIPSGLKAA FLKATDELIA AVTAHWREDF TVLRLHGDCH DATA SEQUENCE AGNILWRDGP MFVDLDDARN GPAVQDLWML LNGDKAEQRM QLETIIEAYE DATA SEQUENCE EFSEFDTAEI GLIEPLRAMR LVYYLAWLMR RWADPAFPKN FPWLTGEDYW DATA SEQUENCE LRQTATFIEQ AKVLQEPPLQ LTPMY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.470 174.600 -0.217 0.000 1.055 4 S CA 0.000 58.107 58.200 -0.154 0.000 1.107 4 S CB 0.000 63.151 63.200 -0.083 0.000 0.593 5 A N 2.046 124.781 122.820 -0.141 0.000 2.363 5 A HA 0.664 4.985 4.320 0.002 0.000 0.270 5 A C -0.345 177.168 177.584 -0.118 0.000 1.121 5 A CA -0.148 51.845 52.037 -0.075 0.000 0.800 5 A CB -0.258 18.738 19.000 -0.008 0.000 1.052 5 A HN 0.388 nan 8.150 nan 0.000 0.493 6 F N 1.017 120.909 119.950 -0.097 0.000 2.506 6 F HA 0.296 4.824 4.527 0.002 0.000 0.351 6 F C 1.674 177.454 175.800 -0.033 0.000 1.136 6 F CA 0.793 58.746 58.000 -0.077 0.000 1.298 6 F CB 0.846 39.780 39.000 -0.109 0.000 1.145 6 F HN 0.548 nan 8.300 nan 0.000 0.593 7 T N 1.539 116.180 114.554 0.146 0.000 3.029 7 T HA 0.292 4.643 4.350 0.002 0.000 0.346 7 T C -0.467 174.325 174.700 0.153 0.000 1.211 7 T CA -0.677 61.491 62.100 0.113 0.000 1.009 7 T CB -0.791 68.102 68.868 0.042 0.000 1.084 7 T HN 0.400 nan 8.240 nan 0.000 0.536 8 F N 4.709 124.688 119.950 0.048 0.000 2.580 8 F HA 0.097 4.625 4.527 0.002 0.000 0.398 8 F C 0.460 176.299 175.800 0.064 0.000 1.023 8 F CA -0.102 57.924 58.000 0.042 0.000 1.188 8 F CB 0.458 39.459 39.000 0.003 0.000 1.005 8 F HN 0.616 nan 8.300 nan 0.000 0.546 9 Q N 5.554 124.938 119.800 -0.693 0.000 2.341 9 Q HA 0.231 4.573 4.340 0.002 0.000 0.268 9 Q C -0.138 175.380 176.000 -0.803 0.000 1.013 9 Q CA -0.832 54.651 55.803 -0.532 0.000 0.798 9 Q CB 1.303 29.960 28.738 -0.135 0.000 1.253 9 Q HN 0.702 nan 8.270 nan 0.000 0.457 10 T N 2.136 116.236 114.554 -0.757 0.000 2.856 10 T HA 0.307 4.658 4.350 0.002 0.000 0.306 10 T C -0.696 173.885 174.700 -0.198 0.000 1.062 10 T CA -0.221 61.646 62.100 -0.389 0.000 1.083 10 T CB 0.231 69.112 68.868 0.022 0.000 0.984 10 T HN 0.489 nan 8.240 nan 0.000 0.542 11 L N 4.312 125.431 121.223 -0.174 0.000 2.485 11 L HA 0.366 4.707 4.340 0.002 0.000 0.260 11 L C -0.527 176.198 176.870 -0.241 0.000 0.998 11 L CA -0.531 54.080 54.840 -0.381 0.000 0.883 11 L CB 0.853 42.544 42.059 -0.614 0.000 1.196 11 L HN 0.828 nan 8.230 nan 0.000 0.443 12 H N 5.706 124.605 119.070 -0.285 0.000 2.871 12 H HA 0.179 4.736 4.556 0.002 0.000 0.355 12 H C -1.546 173.586 175.328 -0.326 0.000 1.092 12 H CA -0.643 55.272 56.048 -0.222 0.000 1.420 12 H CB 1.135 30.788 29.762 -0.180 0.000 1.400 12 H HN 0.414 nan 8.280 nan 0.000 0.604 13 P HA -0.120 nan 4.420 nan 0.000 0.225 13 P C 0.357 177.371 177.300 -0.477 0.000 1.148 13 P CA 1.123 63.827 63.100 -0.660 0.000 0.779 13 P CB 0.545 31.909 31.700 -0.559 0.000 0.780 14 D N -0.398 119.810 120.400 -0.321 0.000 2.120 14 D HA -0.073 4.569 4.640 0.002 0.000 0.202 14 D C 1.875 178.108 176.300 -0.112 0.000 0.972 14 D CA 1.341 55.281 54.000 -0.100 0.000 0.837 14 D CB -0.651 40.246 40.800 0.163 0.000 0.989 14 D HN 0.034 nan 8.370 nan 0.000 0.469 15 T N 0.370 114.858 114.554 -0.110 0.000 2.849 15 T HA -0.108 4.243 4.350 0.002 0.000 0.270 15 T C 1.984 176.590 174.700 -0.156 0.000 1.066 15 T CA 0.603 62.623 62.100 -0.134 0.000 1.130 15 T CB -0.101 68.625 68.868 -0.237 0.000 0.864 15 T HN 0.191 nan 8.240 nan 0.000 0.481 16 I N 0.315 120.687 120.570 -0.331 0.000 2.277 16 I HA -0.100 4.071 4.170 0.002 0.000 0.243 16 I C 2.485 178.481 176.117 -0.202 0.000 1.094 16 I CA 0.827 61.906 61.300 -0.369 0.000 1.393 16 I CB -0.270 37.329 38.000 -0.669 0.000 1.078 16 I HN 0.188 nan 8.210 nan 0.000 0.417 17 M N 0.269 119.743 119.600 -0.210 0.000 2.149 17 M HA -0.223 4.258 4.480 0.002 0.000 0.261 17 M C 1.831 178.086 176.300 -0.074 0.000 1.064 17 M CA 1.743 56.952 55.300 -0.151 0.000 1.102 17 M CB -1.199 31.314 32.600 -0.145 0.000 1.369 17 M HN 0.244 nan 8.290 nan 0.000 0.408 18 D N 0.510 120.873 120.400 -0.061 0.000 2.092 18 D HA -0.112 4.529 4.640 0.002 0.000 0.193 18 D C 1.989 178.191 176.300 -0.164 0.000 0.994 18 D CA 1.739 55.714 54.000 -0.042 0.000 0.828 18 D CB -0.307 40.544 40.800 0.085 0.000 0.963 18 D HN 0.326 nan 8.370 nan 0.000 0.450 19 A N 1.358 124.048 122.820 -0.216 0.000 1.873 19 A HA -0.174 4.147 4.320 0.002 0.000 0.218 19 A C 2.425 180.010 177.584 0.002 0.000 1.193 19 A CA 1.189 53.053 52.037 -0.288 0.000 0.629 19 A CB -1.003 17.902 19.000 -0.160 0.000 0.826 19 A HN 0.227 nan 8.150 nan 0.000 0.447 20 L N -2.247 118.949 121.223 -0.045 0.000 2.362 20 L HA -0.120 4.221 4.340 0.002 0.000 0.219 20 L C 2.338 179.188 176.870 -0.034 0.000 1.134 20 L CA 0.925 55.722 54.840 -0.070 0.000 0.807 20 L CB -0.358 41.561 42.059 -0.234 0.000 0.927 20 L HN 0.542 nan 8.230 nan 0.000 0.447 21 F N 0.819 120.690 119.950 -0.131 0.000 2.123 21 F HA -0.080 4.448 4.527 0.002 0.000 0.289 21 F C 2.493 178.225 175.800 -0.114 0.000 1.099 21 F CA 1.004 58.933 58.000 -0.117 0.000 1.234 21 F CB 0.006 38.936 39.000 -0.116 0.000 1.034 21 F HN -0.055 nan 8.300 nan 0.000 0.479 22 E N -0.299 119.910 120.200 0.015 0.000 2.301 22 E HA -0.265 4.086 4.350 0.002 0.000 0.202 22 E C 0.580 176.960 176.600 -0.366 0.000 1.017 22 E CA 1.478 57.780 56.400 -0.164 0.000 0.831 22 E CB -0.644 28.913 29.700 -0.238 0.000 0.742 22 E HN 0.621 nan 8.360 nan 0.000 0.491 23 H N -1.346 117.591 119.070 -0.221 0.000 2.467 23 H HA 0.295 4.852 4.556 0.002 0.000 0.275 23 H C 1.146 176.270 175.328 -0.341 0.000 1.131 23 H CA 0.310 56.192 56.048 -0.276 0.000 0.989 23 H CB 0.641 30.185 29.762 -0.364 0.000 1.696 23 H HN 0.188 nan 8.280 nan 0.000 0.574 24 G N 1.087 109.712 108.800 -0.291 0.000 2.249 24 G HA2 -0.361 3.600 3.960 0.002 0.000 0.273 24 G HA3 -0.361 3.600 3.960 0.002 0.000 0.273 24 G C 0.533 175.310 174.900 -0.205 0.000 0.995 24 G CA 0.562 45.485 45.100 -0.295 0.000 0.671 24 G HN 0.537 nan 8.290 nan 0.000 0.539 25 I N 1.944 122.373 120.570 -0.236 0.000 2.624 25 I HA 0.056 4.227 4.170 0.002 0.000 0.307 25 I C 1.231 177.288 176.117 -0.100 0.000 1.191 25 I CA -0.194 60.998 61.300 -0.180 0.000 1.708 25 I CB -0.194 37.605 38.000 -0.335 0.000 1.521 25 I HN 0.142 nan 8.210 nan 0.000 0.805 26 R N 3.711 124.195 120.500 -0.025 0.000 2.538 26 R HA 0.117 4.458 4.340 0.002 0.000 0.282 26 R C 0.576 176.930 176.300 0.089 0.000 1.009 26 R CA -0.321 55.797 56.100 0.030 0.000 1.063 26 R CB 0.650 30.984 30.300 0.057 0.000 0.945 26 R HN 0.371 nan 8.270 nan 0.000 0.414 27 V N 1.617 121.569 119.914 0.064 0.000 2.865 27 V HA 0.005 4.126 4.120 0.002 0.000 0.163 27 V C 1.083 177.304 176.094 0.212 0.000 1.150 27 V CA 1.011 63.381 62.300 0.117 0.000 1.413 27 V CB -0.048 31.763 31.823 -0.019 0.000 1.014 27 V HN 1.029 nan 8.190 nan 0.000 0.453 28 D N -2.148 118.350 120.400 0.163 0.000 1.831 28 D HA -0.049 4.593 4.640 0.002 0.000 0.046 28 D C -0.188 176.177 176.300 0.109 0.000 1.453 28 D CA 0.667 54.754 54.000 0.145 0.000 0.622 28 D CB 0.061 40.970 40.800 0.182 0.000 3.230 28 D HN 0.440 nan 8.370 nan 0.000 0.191 29 S N 0.476 116.249 115.700 0.122 0.000 2.736 29 S HA 0.574 5.045 4.470 0.002 0.000 0.285 29 S C -0.146 174.513 174.600 0.098 0.000 1.163 29 S CA 0.853 59.106 58.200 0.089 0.000 1.025 29 S CB 0.741 63.985 63.200 0.074 0.000 1.030 29 S HN 0.994 nan 8.310 nan 0.000 0.486 30 G N 3.309 112.151 108.800 0.069 0.000 2.999 30 G HA2 -0.162 3.799 3.960 0.002 0.000 0.686 30 G HA3 -0.162 3.799 3.960 0.002 0.000 0.686 30 G C -0.651 174.314 174.900 0.108 0.000 1.551 30 G CA -0.302 44.838 45.100 0.066 0.000 1.126 30 G HN 1.047 nan 8.290 nan 0.000 0.603 31 L N 2.671 123.940 121.223 0.076 0.000 2.603 31 L HA 0.356 4.697 4.340 0.002 0.000 0.242 31 L C 1.333 178.326 176.870 0.205 0.000 1.169 31 L CA -0.140 54.771 54.840 0.118 0.000 1.029 31 L CB 0.635 42.653 42.059 -0.068 0.000 1.361 31 L HN 0.888 nan 8.230 nan 0.000 0.439 32 T N 3.011 117.693 114.554 0.215 0.000 2.834 32 T HA 0.253 4.604 4.350 0.002 0.000 0.298 32 T C -2.244 172.595 174.700 0.232 0.000 0.966 32 T CA -1.064 61.150 62.100 0.190 0.000 1.141 32 T CB 0.802 69.742 68.868 0.120 0.000 0.905 32 T HN 0.255 nan 8.240 nan 0.000 0.535 33 P HA 0.286 nan 4.420 nan 0.000 0.279 33 P C -0.855 176.360 177.300 -0.142 0.000 1.239 33 P CA -0.696 62.313 63.100 -0.152 0.000 0.789 33 P CB 0.842 32.366 31.700 -0.293 0.000 0.933 34 L N 2.828 123.933 121.223 -0.197 0.000 2.334 34 L HA 0.397 4.739 4.340 0.002 0.000 0.270 34 L C 0.915 177.680 176.870 -0.175 0.000 1.018 34 L CA -0.642 54.123 54.840 -0.125 0.000 0.811 34 L CB 1.015 43.034 42.059 -0.067 0.000 1.271 34 L HN 0.515 nan 8.230 nan 0.000 0.443 35 N N 0.409 119.017 118.700 -0.153 0.000 2.426 35 N HA 0.206 4.947 4.740 0.002 0.000 0.257 35 N C -0.956 174.420 175.510 -0.223 0.000 1.002 35 N CA -0.095 52.831 53.050 -0.207 0.000 0.942 35 N CB 1.942 40.292 38.487 -0.229 0.000 1.112 35 N HN 0.499 nan 8.380 nan 0.000 0.499 36 S N 2.883 118.460 115.700 -0.205 0.000 2.619 36 S HA 0.345 4.816 4.470 0.002 0.000 0.280 36 S C -0.164 174.406 174.600 -0.050 0.000 1.150 36 S CA -0.612 57.517 58.200 -0.119 0.000 0.978 36 S CB 0.632 63.833 63.200 0.000 0.000 1.041 36 S HN 0.418 nan 8.310 nan 0.000 0.485 37 Y N 2.609 123.014 120.300 0.174 0.000 2.184 37 Y HA 0.047 4.598 4.550 0.003 0.000 0.290 37 Y C 2.436 178.532 175.900 0.327 0.000 1.129 37 Y CA 1.472 59.691 58.100 0.198 0.000 1.144 37 Y CB -0.573 38.043 38.460 0.259 0.000 0.995 37 Y HN 0.768 nan 8.280 nan 0.000 0.513 38 E N 0.666 121.212 120.200 0.575 0.000 2.023 38 E HA -0.128 4.223 4.350 0.002 0.000 0.196 38 E C -0.065 176.704 176.600 0.282 0.000 1.003 38 E CA 1.290 57.965 56.400 0.459 0.000 0.809 38 E CB -0.168 29.820 29.700 0.480 0.000 0.755 38 E HN 0.341 nan 8.360 nan 0.000 0.449 39 N N -0.023 118.828 118.700 0.251 0.000 2.381 39 N HA 0.261 5.002 4.740 0.002 0.000 0.294 39 N C -0.812 174.809 175.510 0.186 0.000 1.216 39 N CA -0.682 52.499 53.050 0.219 0.000 0.803 39 N CB 1.007 39.599 38.487 0.175 0.000 1.372 39 N HN -0.082 nan 8.380 nan 0.000 0.500 40 R N 1.013 121.649 120.500 0.227 0.000 2.196 40 R HA 0.381 4.723 4.340 0.002 0.000 0.340 40 R C -0.920 175.493 176.300 0.189 0.000 1.043 40 R CA -0.415 55.784 56.100 0.164 0.000 0.883 40 R CB 0.239 30.681 30.300 0.237 0.000 1.078 40 R HN 0.327 nan 8.270 nan 0.000 0.462 41 V N 5.652 125.564 119.914 -0.002 0.000 2.495 41 V HA 0.443 4.564 4.120 0.002 0.000 0.298 41 V C -0.913 175.118 176.094 -0.104 0.000 1.031 41 V CA -0.703 61.641 62.300 0.074 0.000 0.871 41 V CB 1.582 33.433 31.823 0.046 0.000 0.988 41 V HN 0.565 nan 8.190 nan 0.000 0.432 42 Y N 2.336 122.761 120.300 0.208 0.000 2.499 42 Y HA 0.548 5.099 4.550 0.001 0.000 0.347 42 Y C 0.115 176.187 175.900 0.287 0.000 0.987 42 Y CA -0.578 57.639 58.100 0.194 0.000 1.044 42 Y CB 1.991 40.549 38.460 0.163 0.000 1.245 42 Y HN 0.545 nan 8.280 nan 0.000 0.461 43 Q N 3.022 123.053 119.800 0.386 0.000 2.248 43 Q HA 0.714 5.055 4.340 0.002 0.000 0.263 43 Q C -1.801 174.457 176.000 0.430 0.000 1.007 43 Q CA -0.860 55.130 55.803 0.311 0.000 0.877 43 Q CB 1.887 30.717 28.738 0.152 0.000 1.315 43 Q HN 0.649 nan 8.270 nan 0.000 0.454 44 F N -0.881 119.200 119.950 0.217 0.000 2.669 44 F HA 0.348 4.876 4.527 0.002 0.000 0.315 44 F C -1.322 174.615 175.800 0.228 0.000 1.109 44 F CA -1.006 57.109 58.000 0.193 0.000 1.028 44 F CB 0.809 39.917 39.000 0.180 0.000 1.287 44 F HN 0.463 nan 8.300 nan 0.000 0.452 45 Q N 1.739 121.682 119.800 0.238 0.000 2.407 45 Q HA 0.379 4.720 4.340 0.002 0.000 0.214 45 Q C -1.250 174.939 176.000 0.315 0.000 1.043 45 Q CA -0.420 55.482 55.803 0.166 0.000 0.983 45 Q CB 0.907 29.723 28.738 0.130 0.000 1.211 45 Q HN 0.776 nan 8.270 nan 0.000 0.564 46 D N -0.588 119.970 120.400 0.262 0.000 2.497 46 D HA 0.021 4.662 4.640 0.002 0.000 0.243 46 D C -0.963 175.456 176.300 0.199 0.000 1.039 46 D CA -0.579 53.607 54.000 0.311 0.000 1.052 46 D CB 1.063 42.106 40.800 0.405 0.000 1.344 46 D HN 0.438 nan 8.370 nan 0.000 0.553 47 E N 1.492 121.798 120.200 0.176 0.000 1.896 47 E HA 0.073 4.424 4.350 0.002 0.000 0.276 47 E C -0.683 175.978 176.600 0.102 0.000 1.171 47 E CA 0.208 56.681 56.400 0.122 0.000 1.118 47 E CB -0.377 29.385 29.700 0.104 0.000 1.077 47 E HN 0.580 nan 8.360 nan 0.000 0.452 48 D N 2.485 122.940 120.400 0.091 0.000 4.383 48 D HA -0.157 4.484 4.640 0.002 0.000 0.154 48 D C 0.113 176.444 176.300 0.052 0.000 0.416 48 D CA 0.192 54.230 54.000 0.065 0.000 0.604 48 D CB -1.321 39.519 40.800 0.066 0.000 1.641 48 D HN 0.509 nan 8.370 nan 0.000 0.062 49 R N 0.606 121.147 120.500 0.069 0.000 3.205 49 R HA -0.230 4.111 4.340 0.002 0.000 0.249 49 R C -1.015 175.291 176.300 0.009 0.000 0.937 49 R CA 0.951 57.082 56.100 0.052 0.000 0.641 49 R CB -2.086 28.238 30.300 0.040 0.000 1.114 49 R HN 0.190 nan 8.270 nan 0.000 0.451 50 R N 2.740 123.238 120.500 -0.003 0.000 2.312 50 R HA 0.282 4.623 4.340 0.002 0.000 0.310 50 R C -0.260 175.891 176.300 -0.248 0.000 1.064 50 R CA -0.951 55.077 56.100 -0.120 0.000 0.983 50 R CB 0.625 30.849 30.300 -0.127 0.000 1.139 50 R HN 0.481 nan 8.270 nan 0.000 0.536 51 R N 2.585 122.950 120.500 -0.225 0.000 2.587 51 R HA -0.034 4.307 4.340 0.002 0.000 0.268 51 R C -0.377 175.616 176.300 -0.512 0.000 0.978 51 R CA 1.046 56.994 56.100 -0.254 0.000 1.097 51 R CB 0.164 30.372 30.300 -0.154 0.000 0.917 51 R HN 0.262 nan 8.270 nan 0.000 0.414 52 F N -0.224 119.484 119.950 -0.403 0.000 2.692 52 F HA 0.529 5.057 4.527 0.002 0.000 0.320 52 F C -0.433 175.139 175.800 -0.379 0.000 1.123 52 F CA -0.882 56.821 58.000 -0.494 0.000 0.961 52 F CB 1.864 40.270 39.000 -0.990 0.000 1.383 52 F HN 0.247 nan 8.300 nan 0.000 0.483 53 V N -0.337 119.698 119.914 0.202 0.000 2.851 53 V HA 0.835 4.956 4.120 0.002 0.000 0.307 53 V C -1.505 174.931 176.094 0.569 0.000 1.129 53 V CA -1.018 61.494 62.300 0.353 0.000 0.932 53 V CB 0.983 32.961 31.823 0.257 0.000 1.024 53 V HN 0.575 nan 8.190 nan 0.000 0.426 54 V N 2.237 122.550 119.914 0.664 0.000 2.532 54 V HA 0.640 4.761 4.120 0.002 0.000 0.295 54 V C -0.002 176.422 176.094 0.550 0.000 1.041 54 V CA -0.685 61.997 62.300 0.637 0.000 0.926 54 V CB 1.540 33.749 31.823 0.643 0.000 0.992 54 V HN 1.046 nan 8.190 nan 0.000 0.457 55 K N 2.896 123.567 120.400 0.452 0.000 2.450 55 K HA 0.536 4.858 4.320 0.002 0.000 0.257 55 K C -1.855 174.856 176.600 0.184 0.000 0.953 55 K CA -0.548 55.905 56.287 0.276 0.000 0.844 55 K CB 1.085 33.645 32.500 0.099 0.000 1.103 55 K HN 0.552 nan 8.250 nan 0.000 0.429 56 F N 4.227 124.288 119.950 0.184 0.000 2.334 56 F HA 0.265 4.793 4.527 0.001 0.000 0.367 56 F C -0.274 175.683 175.800 0.262 0.000 1.115 56 F CA -0.459 57.720 58.000 0.298 0.000 1.116 56 F CB 0.408 39.586 39.000 0.297 0.000 1.230 56 F HN 0.430 nan 8.300 nan 0.000 0.484 57 Y N 2.583 123.191 120.300 0.514 0.000 2.632 57 Y HA 0.055 4.606 4.550 0.002 0.000 0.329 57 Y C 1.007 177.134 175.900 0.378 0.000 1.174 57 Y CA -0.394 57.960 58.100 0.423 0.000 1.469 57 Y CB 0.244 38.947 38.460 0.407 0.000 1.242 57 Y HN 0.473 nan 8.280 nan 0.000 0.540 58 R N 6.648 127.384 120.500 0.393 0.000 2.458 58 R HA 0.166 4.507 4.340 0.002 0.000 0.303 58 R C -2.662 173.756 176.300 0.197 0.000 1.013 58 R CA -1.378 54.863 56.100 0.236 0.000 1.026 58 R CB -0.072 30.279 30.300 0.084 0.000 0.948 58 R HN 0.337 nan 8.270 nan 0.000 0.417 59 P HA -0.095 nan 4.420 nan 0.000 0.267 59 P C -0.536 176.879 177.300 0.191 0.000 1.201 59 P CA 0.281 63.405 63.100 0.040 0.000 0.775 59 P CB 0.519 32.069 31.700 -0.251 0.000 0.854 60 E N -1.319 118.972 120.200 0.151 0.000 4.086 60 E HA -0.252 4.099 4.350 0.002 0.000 0.363 60 E C 1.331 178.029 176.600 0.164 0.000 0.616 60 E CA 1.680 58.139 56.400 0.099 0.000 1.293 60 E CB -1.822 27.848 29.700 -0.050 0.000 1.747 60 E HN 0.676 nan 8.360 nan 0.000 0.405 61 R N -0.452 120.217 120.500 0.282 0.000 2.043 61 R HA 0.098 4.439 4.340 0.002 0.000 0.221 61 R C 0.573 176.864 176.300 -0.016 0.000 1.196 61 R CA 1.356 57.495 56.100 0.066 0.000 0.949 61 R CB 0.164 30.375 30.300 -0.148 0.000 0.838 61 R HN 0.135 nan 8.270 nan 0.000 0.446 62 W N 0.880 122.268 121.300 0.148 0.000 2.578 62 W HA 0.303 4.964 4.660 0.002 0.000 0.346 62 W C -0.138 176.345 176.519 -0.059 0.000 1.075 62 W CA -1.386 55.971 57.345 0.019 0.000 1.233 62 W CB 1.618 31.047 29.460 -0.053 0.000 1.358 62 W HN 0.160 nan 8.180 nan 0.000 0.574 63 T N -1.295 113.357 114.554 0.163 0.000 2.881 63 T HA 0.485 4.836 4.350 0.002 0.000 0.278 63 T C 0.963 175.499 174.700 -0.272 0.000 0.982 63 T CA -0.180 61.897 62.100 -0.038 0.000 0.989 63 T CB 1.464 70.296 68.868 -0.060 0.000 1.058 63 T HN 0.530 nan 8.240 nan 0.000 0.529 64 A N 0.874 123.445 122.820 -0.415 0.000 1.883 64 A HA -0.097 4.224 4.320 0.002 0.000 0.217 64 A C 1.890 179.255 177.584 -0.365 0.000 1.186 64 A CA 1.917 53.614 52.037 -0.566 0.000 0.624 64 A CB -1.321 17.443 19.000 -0.393 0.000 0.822 64 A HN 0.889 nan 8.150 nan 0.000 0.444 65 D N -0.362 119.857 120.400 -0.301 0.000 2.228 65 D HA -0.164 4.477 4.640 0.002 0.000 0.203 65 D C 2.112 178.282 176.300 -0.215 0.000 0.988 65 D CA 1.534 55.359 54.000 -0.293 0.000 0.864 65 D CB -0.257 40.157 40.800 -0.644 0.000 0.928 65 D HN 0.701 nan 8.370 nan 0.000 0.469 66 Q N -0.533 119.104 119.800 -0.271 0.000 2.204 66 Q HA 0.131 4.472 4.340 0.002 0.000 0.198 66 Q C 2.267 177.998 176.000 -0.447 0.000 0.946 66 Q CA 0.381 55.979 55.803 -0.341 0.000 0.859 66 Q CB 0.285 28.802 28.738 -0.368 0.000 0.946 66 Q HN 0.329 nan 8.270 nan 0.000 0.474 67 I N 0.796 121.109 120.570 -0.428 0.000 2.546 67 I HA -0.223 3.948 4.170 0.002 0.000 0.255 67 I C 2.004 177.931 176.117 -0.317 0.000 1.163 67 I CA 0.854 61.885 61.300 -0.447 0.000 1.457 67 I CB -0.112 37.480 38.000 -0.679 0.000 1.092 67 I HN 0.182 nan 8.210 nan 0.000 0.434 68 L N 0.380 121.420 121.223 -0.306 0.000 2.093 68 L HA -0.179 4.162 4.340 0.002 0.000 0.208 68 L C 2.446 179.307 176.870 -0.015 0.000 1.085 68 L CA 1.357 56.087 54.840 -0.183 0.000 0.755 68 L CB -0.467 41.506 42.059 -0.143 0.000 0.904 68 L HN 0.243 nan 8.230 nan 0.000 0.435 69 E N 0.117 120.287 120.200 -0.048 0.000 2.110 69 E HA -0.262 4.090 4.350 0.002 0.000 0.193 69 E C 1.999 178.713 176.600 0.189 0.000 0.988 69 E CA 1.571 58.005 56.400 0.057 0.000 0.804 69 E CB 0.090 29.741 29.700 -0.081 0.000 0.745 69 E HN 0.651 nan 8.360 nan 0.000 0.458 70 E N -0.388 119.843 120.200 0.052 0.000 2.122 70 E HA -0.160 4.192 4.350 0.002 0.000 0.190 70 E C 1.732 178.524 176.600 0.320 0.000 0.977 70 E CA 0.873 57.416 56.400 0.238 0.000 0.820 70 E CB -0.307 29.449 29.700 0.093 0.000 0.770 70 E HN 0.247 nan 8.360 nan 0.000 0.462 71 H N 0.186 119.325 119.070 0.114 0.000 2.387 71 H HA -0.116 4.442 4.556 0.002 0.000 0.299 71 H C 1.985 177.384 175.328 0.119 0.000 1.099 71 H CA 1.862 57.977 56.048 0.112 0.000 1.315 71 H CB -0.066 29.720 29.762 0.040 0.000 1.380 71 H HN 0.181 nan 8.280 nan 0.000 0.513 72 Q N -0.047 119.914 119.800 0.268 0.000 1.990 72 Q HA -0.110 4.231 4.340 0.002 0.000 0.200 72 Q C 2.224 178.392 176.000 0.279 0.000 0.980 72 Q CA 1.636 57.568 55.803 0.215 0.000 0.832 72 Q CB -0.930 27.919 28.738 0.184 0.000 0.897 72 Q HN 0.568 nan 8.270 nan 0.000 0.427 73 F N 0.199 120.246 119.950 0.161 0.000 2.063 73 F HA -0.357 4.171 4.527 0.003 0.000 0.298 73 F C 1.945 177.805 175.800 0.100 0.000 1.109 73 F CA 1.335 59.418 58.000 0.139 0.000 1.212 73 F CB -0.270 38.886 39.000 0.260 0.000 0.973 73 F HN 0.261 nan 8.300 nan 0.000 0.480 74 A N 0.318 123.192 122.820 0.091 0.000 1.892 74 A HA -0.257 4.064 4.320 0.002 0.000 0.218 74 A C 1.979 179.552 177.584 -0.019 0.000 1.188 74 A CA 1.916 53.918 52.037 -0.058 0.000 0.631 74 A CB -1.220 17.798 19.000 0.029 0.000 0.822 74 A HN 0.509 nan 8.150 nan 0.000 0.447 75 L N -0.509 120.740 121.223 0.044 0.000 2.017 75 L HA -0.222 4.119 4.340 0.002 0.000 0.208 75 L C 2.773 179.659 176.870 0.027 0.000 1.073 75 L CA 2.507 57.364 54.840 0.029 0.000 0.745 75 L CB -0.471 41.616 42.059 0.047 0.000 0.894 75 L HN 0.657 nan 8.230 nan 0.000 0.432 76 Q N -1.207 118.636 119.800 0.072 0.000 2.084 76 Q HA -0.243 4.098 4.340 0.002 0.000 0.202 76 Q C 2.232 178.251 176.000 0.032 0.000 0.978 76 Q CA 1.661 57.507 55.803 0.073 0.000 0.844 76 Q CB -0.218 28.603 28.738 0.139 0.000 0.898 76 Q HN 0.396 nan 8.270 nan 0.000 0.426 77 L N 0.140 121.360 121.223 -0.005 0.000 2.079 77 L HA -0.181 4.160 4.340 0.002 0.000 0.210 77 L C 2.251 179.062 176.870 -0.098 0.000 1.081 77 L CA 1.311 56.092 54.840 -0.098 0.000 0.752 77 L CB -0.596 41.287 42.059 -0.294 0.000 0.896 77 L HN 0.164 nan 8.230 nan 0.000 0.433 78 V N -0.801 119.066 119.914 -0.078 0.000 2.295 78 V HA -0.299 3.822 4.120 0.002 0.000 0.246 78 V C 2.235 178.293 176.094 -0.061 0.000 1.049 78 V CA 1.890 64.145 62.300 -0.074 0.000 1.024 78 V CB -0.865 30.927 31.823 -0.052 0.000 0.648 78 V HN 0.472 nan 8.190 nan 0.000 0.447 79 N N 0.522 119.201 118.700 -0.036 0.000 2.094 79 N HA -0.182 4.560 4.740 0.002 0.000 0.191 79 N C 1.190 176.680 175.510 -0.034 0.000 1.023 79 N CA 1.644 54.678 53.050 -0.026 0.000 0.857 79 N CB -0.187 38.295 38.487 -0.007 0.000 1.013 79 N HN 0.480 nan 8.380 nan 0.000 0.426 80 D N 0.833 121.208 120.400 -0.042 0.000 2.323 80 D HA 0.000 4.642 4.640 0.002 0.000 0.239 80 D C -0.525 175.720 176.300 -0.092 0.000 1.129 80 D CA 0.283 54.250 54.000 -0.055 0.000 0.865 80 D CB -0.181 40.592 40.800 -0.045 0.000 0.913 80 D HN 0.345 nan 8.370 nan 0.000 0.517 81 E N -0.297 119.847 120.200 -0.095 0.000 2.260 81 E HA -0.143 4.209 4.350 0.002 0.000 0.204 81 E C -0.951 175.527 176.600 -0.202 0.000 1.319 81 E CA -0.003 56.324 56.400 -0.121 0.000 0.679 81 E CB -1.292 28.362 29.700 -0.077 0.000 1.158 81 E HN 0.044 nan 8.360 nan 0.000 0.376 82 V N 0.881 120.653 119.914 -0.237 0.000 2.487 82 V HA 0.276 4.397 4.120 0.002 0.000 0.298 82 V C -2.026 173.874 176.094 -0.324 0.000 1.028 82 V CA -1.916 60.180 62.300 -0.341 0.000 0.860 82 V CB 1.883 33.558 31.823 -0.245 0.000 0.991 82 V HN 0.086 nan 8.190 nan 0.000 0.427 83 P HA 0.039 nan 4.420 nan 0.000 0.238 83 P C -0.551 176.699 177.300 -0.085 0.000 1.434 83 P CA 0.743 63.663 63.100 -0.299 0.000 1.292 83 P CB -0.370 31.074 31.700 -0.428 0.000 1.804 84 V N -1.036 118.827 119.914 -0.086 0.000 3.147 84 V HA 0.883 5.004 4.120 0.002 0.000 0.306 84 V C -0.884 175.199 176.094 -0.018 0.000 1.209 84 V CA -1.742 60.543 62.300 -0.025 0.000 1.023 84 V CB 2.155 33.957 31.823 -0.036 0.000 1.059 84 V HN 0.160 nan 8.190 nan 0.000 0.435 85 A N 2.194 125.034 122.820 0.033 0.000 2.253 85 A HA 0.932 5.253 4.320 0.002 0.000 0.316 85 A C 0.424 178.134 177.584 0.211 0.000 1.327 85 A CA 0.005 52.101 52.037 0.098 0.000 0.917 85 A CB 0.349 19.425 19.000 0.127 0.000 1.162 85 A HN 2.227 nan 8.150 nan 0.000 0.535 86 A N 4.815 127.703 122.820 0.113 0.000 2.371 86 A HA 0.695 5.016 4.320 0.002 0.000 0.257 86 A C -2.202 175.365 177.584 -0.029 0.000 1.089 86 A CA -1.464 50.614 52.037 0.068 0.000 0.794 86 A CB -0.145 18.851 19.000 -0.007 0.000 1.029 86 A HN 0.653 nan 8.150 nan 0.000 0.488 87 P HA 0.195 nan 4.420 nan 0.000 0.271 87 P C -0.308 176.771 177.300 -0.369 0.000 1.218 87 P CA -0.062 62.553 63.100 -0.809 0.000 0.780 87 P CB 0.706 31.772 31.700 -1.058 0.000 0.901 88 V N 2.312 122.024 119.914 -0.337 0.000 2.811 88 V HA 0.281 4.402 4.120 0.002 0.000 0.302 88 V C 1.006 176.812 176.094 -0.480 0.000 1.063 88 V CA -0.036 62.048 62.300 -0.359 0.000 1.088 88 V CB 0.613 32.170 31.823 -0.443 0.000 0.982 88 V HN 0.751 nan 8.190 nan 0.000 0.485 89 A N 4.119 126.644 122.820 -0.493 0.000 2.304 89 A HA 0.791 5.112 4.320 0.002 0.000 0.301 89 A C -0.896 176.300 177.584 -0.646 0.000 1.132 89 A CA -0.255 51.551 52.037 -0.384 0.000 0.819 89 A CB 0.266 19.149 19.000 -0.194 0.000 1.094 89 A HN 0.634 nan 8.150 nan 0.000 0.492 90 F N 1.321 121.242 119.950 -0.049 0.000 2.564 90 F HA 0.298 4.826 4.527 0.002 0.000 0.361 90 F C 0.462 176.254 175.800 -0.013 0.000 1.161 90 F CA -0.520 57.460 58.000 -0.034 0.000 1.198 90 F CB 0.249 39.228 39.000 -0.035 0.000 1.424 90 F HN 0.826 nan 8.300 nan 0.000 0.517 91 N N 1.362 120.119 118.700 0.095 0.000 2.725 91 N HA -0.210 4.531 4.740 0.002 0.000 0.251 91 N C 0.744 176.286 175.510 0.052 0.000 1.031 91 N CA 0.424 53.512 53.050 0.063 0.000 0.720 91 N CB -0.787 37.744 38.487 0.074 0.000 0.930 91 N HN 0.957 nan 8.380 nan 0.000 0.543 92 G N -0.937 107.885 108.800 0.037 0.000 3.400 92 G HA2 -0.135 3.827 3.960 0.002 0.000 0.111 92 G HA3 -0.135 3.827 3.960 0.002 0.000 0.111 92 G C -0.696 174.217 174.900 0.021 0.000 2.370 92 G CA 0.248 45.366 45.100 0.030 0.000 1.153 92 G HN 0.398 nan 8.290 nan 0.000 0.329 93 Q N 0.177 119.998 119.800 0.034 0.000 3.156 93 Q HA 0.661 5.003 4.340 0.002 0.000 0.301 93 Q C 0.650 176.664 176.000 0.024 0.000 1.026 93 Q CA 0.608 56.420 55.803 0.016 0.000 0.827 93 Q CB 0.702 29.441 28.738 0.002 0.000 1.490 93 Q HN 0.736 nan 8.270 nan 0.000 0.492 94 T N -2.772 111.792 114.554 0.017 0.000 2.969 94 T HA 0.308 4.659 4.350 0.002 0.000 0.250 94 T C 0.921 175.629 174.700 0.013 0.000 1.021 94 T CA -0.252 61.884 62.100 0.059 0.000 1.003 94 T CB 0.230 69.221 68.868 0.206 0.000 1.040 94 T HN 0.381 nan 8.240 nan 0.000 0.492 95 L N 3.792 124.941 121.223 -0.123 0.000 2.399 95 L HA 0.300 4.641 4.340 0.002 0.000 0.257 95 L C -0.683 176.093 176.870 -0.156 0.000 1.236 95 L CA -0.608 54.116 54.840 -0.194 0.000 1.144 95 L CB -0.110 41.768 42.059 -0.302 0.000 1.379 95 L HN 0.156 nan 8.230 nan 0.000 0.414 96 L N 2.441 123.403 121.223 -0.434 0.000 2.476 96 L HA 0.185 4.526 4.340 0.002 0.000 0.264 96 L C 0.316 176.946 176.870 -0.399 0.000 1.224 96 L CA 0.218 54.627 54.840 -0.718 0.000 0.821 96 L CB 0.097 41.044 42.059 -1.855 0.000 1.101 96 L HN 0.501 nan 8.230 nan 0.000 0.488 97 N N -0.438 118.317 118.700 0.092 0.000 2.599 97 N HA 0.200 4.941 4.740 0.002 0.000 0.283 97 N C -1.344 174.528 175.510 0.604 0.000 1.160 97 N CA -0.347 52.962 53.050 0.431 0.000 0.869 97 N CB 0.516 39.092 38.487 0.148 0.000 1.448 97 N HN 0.621 nan 8.380 nan 0.000 0.535 98 H N 2.700 122.098 119.070 0.547 0.000 2.459 98 H HA 0.551 5.109 4.556 0.002 0.000 0.332 98 H C 0.416 175.873 175.328 0.215 0.000 1.094 98 H CA 0.565 56.802 56.048 0.314 0.000 1.224 98 H CB 0.958 30.821 29.762 0.169 0.000 1.449 98 H HN 0.673 nan 8.280 nan 0.000 0.484 99 Q N 2.139 121.867 119.800 -0.120 0.000 1.548 99 Q HA -0.197 4.144 4.340 0.002 0.000 0.362 99 Q C 0.957 176.993 176.000 0.059 0.000 0.909 99 Q CA 2.504 58.223 55.803 -0.140 0.000 0.779 99 Q CB -1.592 26.968 28.738 -0.296 0.000 3.939 99 Q HN 1.007 nan 8.270 nan 0.000 0.634 100 G N -0.977 107.945 108.800 0.203 0.000 3.523 100 G HA2 0.471 4.432 3.960 0.002 0.000 0.270 100 G HA3 0.471 4.432 3.960 0.002 0.000 0.270 100 G C -0.684 174.235 174.900 0.033 0.000 1.134 100 G CA 0.011 45.163 45.100 0.087 0.000 0.825 100 G HN 0.071 nan 8.290 nan 0.000 0.534 101 F N -0.466 119.492 119.950 0.013 0.000 2.540 101 F HA 0.578 5.106 4.527 0.002 0.000 0.317 101 F C -0.390 175.539 175.800 0.215 0.000 1.104 101 F CA -1.900 56.206 58.000 0.176 0.000 0.913 101 F CB 1.437 40.666 39.000 0.381 0.000 1.170 101 F HN -0.048 nan 8.300 nan 0.000 0.450 102 Y N 2.456 123.049 120.300 0.489 0.000 2.374 102 Y HA 0.644 5.195 4.550 0.002 0.000 0.322 102 Y C -0.130 176.101 175.900 0.551 0.000 1.275 102 Y CA -0.667 57.700 58.100 0.446 0.000 1.307 102 Y CB 1.226 39.869 38.460 0.304 0.000 1.282 102 Y HN 0.436 nan 8.280 nan 0.000 0.509 103 F N -1.291 118.804 119.950 0.241 0.000 2.770 103 F HA 0.852 5.380 4.527 0.001 0.000 0.313 103 F C -1.631 174.247 175.800 0.131 0.000 1.154 103 F CA -1.723 56.270 58.000 -0.012 0.000 0.923 103 F CB 0.538 38.984 39.000 -0.922 0.000 1.301 103 F HN 0.573 nan 8.300 nan 0.000 0.449 104 A N 0.744 123.700 122.820 0.227 0.000 2.566 104 A HA 0.890 5.211 4.320 0.002 0.000 0.292 104 A C -2.057 175.622 177.584 0.158 0.000 1.112 104 A CA -0.902 51.213 52.037 0.130 0.000 0.707 104 A CB 1.826 21.039 19.000 0.354 0.000 1.302 104 A HN 1.212 nan 8.150 nan 0.000 0.409 105 V N 0.713 120.627 119.914 0.000 0.000 2.487 105 V HA 0.643 4.764 4.120 0.002 0.000 0.298 105 V C -1.326 174.733 176.094 -0.059 0.000 1.028 105 V CA -0.251 62.161 62.300 0.187 0.000 0.860 105 V CB 0.936 32.954 31.823 0.324 0.000 0.991 105 V HN 0.656 nan 8.190 nan 0.000 0.427 106 F N 4.190 124.309 119.950 0.280 0.000 2.532 106 F HA 0.588 5.115 4.527 0.001 0.000 0.321 106 F C -2.421 173.559 175.800 0.299 0.000 1.089 106 F CA -2.994 55.142 58.000 0.227 0.000 0.926 106 F CB 1.836 40.911 39.000 0.125 0.000 1.168 106 F HN 0.266 nan 8.300 nan 0.000 0.459 107 P HA -0.003 nan 4.420 nan 0.000 0.264 107 P C -0.195 177.071 177.300 -0.057 0.000 1.236 107 P CA 0.059 63.159 63.100 0.001 0.000 0.811 107 P CB 0.530 32.217 31.700 -0.021 0.000 0.840 108 S N 3.395 118.999 115.700 -0.161 0.000 2.811 108 S HA -0.027 4.444 4.470 0.002 0.000 0.325 108 S C 1.532 176.064 174.600 -0.114 0.000 1.224 108 S CA -0.304 57.834 58.200 -0.102 0.000 1.125 108 S CB -0.236 62.880 63.200 -0.140 0.000 0.867 108 S HN 0.127 nan 8.310 nan 0.000 0.512 109 V N 6.110 125.985 119.914 -0.065 0.000 2.255 109 V HA 0.212 4.334 4.120 0.002 0.000 0.243 109 V C 1.774 177.824 176.094 -0.075 0.000 1.038 109 V CA 1.297 63.554 62.300 -0.073 0.000 1.008 109 V CB -2.071 29.716 31.823 -0.061 0.000 0.645 109 V HN 1.336 nan 8.190 nan 0.000 0.449 110 G N -1.059 107.707 108.800 -0.057 0.000 2.728 110 G HA2 0.419 4.380 3.960 0.002 0.000 0.294 110 G HA3 0.419 4.380 3.960 0.002 0.000 0.294 110 G C 0.157 175.035 174.900 -0.037 0.000 1.342 110 G CA -0.615 44.458 45.100 -0.046 0.000 0.866 110 G HN 1.939 nan 8.290 nan 0.000 0.534 111 G N -1.556 107.232 108.800 -0.019 0.000 2.497 111 G HA2 0.465 4.426 3.960 0.002 0.000 0.686 111 G HA3 0.465 4.426 3.960 0.002 0.000 0.686 111 G C -0.340 174.583 174.900 0.039 0.000 1.288 111 G CA 0.427 45.529 45.100 0.004 0.000 0.899 111 G HN 1.334 nan 8.290 nan 0.000 0.608 112 R N -0.230 120.322 120.500 0.087 0.000 2.517 112 R HA 0.619 4.960 4.340 0.002 0.000 0.250 112 R C 0.654 177.022 176.300 0.113 0.000 1.213 112 R CA -0.366 55.790 56.100 0.093 0.000 1.146 112 R CB 0.052 30.416 30.300 0.107 0.000 1.279 112 R HN 0.681 nan 8.270 nan 0.000 0.597 113 Q N 0.577 120.424 119.800 0.078 0.000 2.295 113 Q HA 0.198 4.539 4.340 0.002 0.000 0.259 113 Q C -0.884 175.166 176.000 0.084 0.000 0.976 113 Q CA -0.132 55.719 55.803 0.080 0.000 0.923 113 Q CB 0.514 29.273 28.738 0.036 0.000 1.185 113 Q HN 0.396 nan 8.270 nan 0.000 0.410 114 F N 2.457 122.410 119.950 0.005 0.000 2.578 114 F HA 0.009 4.537 4.527 0.001 0.000 0.376 114 F C -0.102 175.640 175.800 -0.097 0.000 1.085 114 F CA 0.028 58.009 58.000 -0.032 0.000 1.260 114 F CB 0.569 39.563 39.000 -0.009 0.000 1.095 114 F HN 0.463 nan 8.300 nan 0.000 0.573 115 E N 5.670 125.231 120.200 -1.066 0.000 2.035 115 E HA 0.349 4.700 4.350 0.002 0.000 0.271 115 E C 0.544 176.485 176.600 -1.098 0.000 0.953 115 E CA -0.230 55.672 56.400 -0.830 0.000 0.777 115 E CB 1.274 30.626 29.700 -0.581 0.000 1.104 115 E HN 0.821 nan 8.360 nan 0.000 0.408 116 A N 3.321 125.769 122.820 -0.619 0.000 2.178 116 A HA -0.194 4.127 4.320 0.002 0.000 0.218 116 A C 1.510 178.980 177.584 -0.191 0.000 1.157 116 A CA 1.096 53.008 52.037 -0.208 0.000 0.689 116 A CB -0.080 18.998 19.000 0.130 0.000 0.787 116 A HN 0.476 nan 8.150 nan 0.000 0.465 117 D N 0.462 120.716 120.400 -0.244 0.000 2.077 117 D HA -0.106 4.535 4.640 0.002 0.000 0.196 117 D C 0.946 177.129 176.300 -0.194 0.000 0.986 117 D CA 0.617 54.512 54.000 -0.176 0.000 0.829 117 D CB -0.385 40.315 40.800 -0.167 0.000 0.983 117 D HN 0.411 nan 8.370 nan 0.000 0.453 118 N N 1.338 119.866 118.700 -0.286 0.000 2.417 118 N HA -0.098 4.643 4.740 0.002 0.000 0.272 118 N C 1.171 176.554 175.510 -0.212 0.000 1.304 118 N CA 0.029 52.919 53.050 -0.268 0.000 0.906 118 N CB 0.274 38.532 38.487 -0.383 0.000 1.135 118 N HN 0.191 nan 8.380 nan 0.000 0.483 119 I N 2.365 122.860 120.570 -0.126 0.000 2.567 119 I HA -0.246 3.925 4.170 0.002 0.000 0.257 119 I C 1.527 177.613 176.117 -0.052 0.000 1.184 119 I CA 0.812 62.070 61.300 -0.068 0.000 1.451 119 I CB -0.169 37.804 38.000 -0.046 0.000 1.089 119 I HN 0.477 nan 8.210 nan 0.000 0.441 120 D N 0.677 121.027 120.400 -0.083 0.000 2.097 120 D HA -0.168 4.473 4.640 0.002 0.000 0.197 120 D C 2.304 178.593 176.300 -0.018 0.000 0.984 120 D CA 1.137 55.111 54.000 -0.043 0.000 0.826 120 D CB 0.055 40.822 40.800 -0.055 0.000 0.973 120 D HN 0.293 nan 8.370 nan 0.000 0.460 121 Q N -0.658 119.038 119.800 -0.173 0.000 2.170 121 Q HA -0.162 4.179 4.340 0.002 0.000 0.203 121 Q C 1.987 178.122 176.000 0.225 0.000 0.976 121 Q CA 0.804 56.511 55.803 -0.160 0.000 0.858 121 Q CB -0.085 28.185 28.738 -0.780 0.000 0.907 121 Q HN 0.307 nan 8.270 nan 0.000 0.433 122 M N 1.051 120.729 119.600 0.129 0.000 2.080 122 M HA -0.201 4.280 4.480 0.002 0.000 0.260 122 M C 1.602 178.006 176.300 0.173 0.000 1.068 122 M CA 1.733 57.159 55.300 0.211 0.000 1.109 122 M CB 0.052 32.713 32.600 0.101 0.000 1.342 122 M HN 0.086 nan 8.290 nan 0.000 0.405 123 E N -0.585 119.684 120.200 0.116 0.000 2.077 123 E HA -0.191 4.160 4.350 0.002 0.000 0.193 123 E C 1.986 178.656 176.600 0.117 0.000 0.989 123 E CA 1.244 57.701 56.400 0.096 0.000 0.800 123 E CB -0.339 29.396 29.700 0.059 0.000 0.746 123 E HN 0.641 nan 8.360 nan 0.000 0.452 124 A N 0.924 123.845 122.820 0.167 0.000 1.933 124 A HA -0.147 4.174 4.320 0.002 0.000 0.218 124 A C 2.478 180.173 177.584 0.185 0.000 1.175 124 A CA 1.183 53.306 52.037 0.144 0.000 0.628 124 A CB -0.580 18.623 19.000 0.339 0.000 0.814 124 A HN 0.119 nan 8.150 nan 0.000 0.444 125 V N -0.348 119.753 119.914 0.312 0.000 2.379 125 V HA -0.123 3.998 4.120 0.002 0.000 0.245 125 V C 2.798 179.069 176.094 0.296 0.000 1.044 125 V CA 1.879 64.390 62.300 0.351 0.000 1.036 125 V CB -1.221 30.722 31.823 0.200 0.000 0.664 125 V HN 0.609 nan 8.190 nan 0.000 0.453 126 G N -0.508 108.411 108.800 0.197 0.000 2.422 126 G HA2 -0.286 3.675 3.960 0.002 0.000 0.218 126 G HA3 -0.286 3.675 3.960 0.002 0.000 0.218 126 G C 1.713 176.720 174.900 0.179 0.000 1.146 126 G CA 0.925 46.127 45.100 0.170 0.000 0.769 126 G HN 0.434 nan 8.290 nan 0.000 0.547 127 R N -0.848 119.730 120.500 0.131 0.000 2.066 127 R HA -0.014 4.327 4.340 0.002 0.000 0.232 127 R C 2.226 178.604 176.300 0.130 0.000 1.131 127 R CA 1.052 57.224 56.100 0.119 0.000 0.955 127 R CB -0.442 29.882 30.300 0.041 0.000 0.851 127 R HN 0.504 nan 8.270 nan 0.000 0.432 128 Y N -0.134 120.225 120.300 0.099 0.000 2.293 128 Y HA -0.190 4.360 4.550 0.001 0.000 0.291 128 Y C 2.072 177.884 175.900 -0.148 0.000 1.137 128 Y CA 0.017 58.114 58.100 -0.005 0.000 1.202 128 Y CB 0.174 38.736 38.460 0.171 0.000 0.990 128 Y HN 0.141 nan 8.280 nan 0.000 0.537 129 L N -0.337 120.899 121.223 0.022 0.000 2.201 129 L HA -0.104 4.237 4.340 0.002 0.000 0.212 129 L C 2.400 179.050 176.870 -0.367 0.000 1.105 129 L CA 1.746 56.450 54.840 -0.227 0.000 0.775 129 L CB -1.193 40.813 42.059 -0.088 0.000 0.913 129 L HN 0.182 nan 8.230 nan 0.000 0.440 130 G N -1.614 106.955 108.800 -0.386 0.000 2.430 130 G HA2 -0.230 3.731 3.960 0.002 0.000 0.216 130 G HA3 -0.230 3.731 3.960 0.002 0.000 0.216 130 G C 1.842 176.584 174.900 -0.265 0.000 1.146 130 G CA 0.441 45.077 45.100 -0.772 0.000 0.793 130 G HN 0.323 nan 8.290 nan 0.000 0.537 131 R N -0.556 119.837 120.500 -0.177 0.000 2.153 131 R HA 0.218 4.559 4.340 0.002 0.000 0.218 131 R C 2.330 178.554 176.300 -0.127 0.000 1.072 131 R CA 0.600 56.539 56.100 -0.268 0.000 0.990 131 R CB -0.238 29.717 30.300 -0.575 0.000 0.889 131 R HN 0.361 nan 8.270 nan 0.000 0.452 132 M N -0.263 119.271 119.600 -0.108 0.000 2.077 132 M HA -0.180 4.301 4.480 0.002 0.000 0.261 132 M C 1.477 177.899 176.300 0.203 0.000 1.070 132 M CA 1.815 57.105 55.300 -0.016 0.000 1.125 132 M CB -0.254 32.281 32.600 -0.108 0.000 1.339 132 M HN 0.356 nan 8.290 nan 0.000 0.409 133 H N -1.076 118.012 119.070 0.030 0.000 2.489 133 H HA -0.174 4.383 4.556 0.002 0.000 0.293 133 H C 2.074 177.435 175.328 0.056 0.000 1.066 133 H CA 1.060 57.165 56.048 0.095 0.000 1.305 133 H CB 0.041 29.908 29.762 0.174 0.000 1.386 133 H HN 0.590 nan 8.280 nan 0.000 0.551 134 Q N 0.595 120.475 119.800 0.134 0.000 2.079 134 Q HA -0.131 4.210 4.340 0.002 0.000 0.200 134 Q C 1.789 177.833 176.000 0.073 0.000 0.974 134 Q CA 1.827 57.681 55.803 0.084 0.000 0.840 134 Q CB 0.239 29.009 28.738 0.055 0.000 0.898 134 Q HN 0.341 nan 8.270 nan 0.000 0.430 135 T N -0.418 114.190 114.554 0.091 0.000 2.698 135 T HA -0.073 4.278 4.350 0.002 0.000 0.260 135 T C 1.682 176.444 174.700 0.103 0.000 1.044 135 T CA 1.131 63.297 62.100 0.111 0.000 1.149 135 T CB -0.865 68.107 68.868 0.172 0.000 0.864 135 T HN 0.582 nan 8.240 nan 0.000 0.419 136 G N 2.272 111.187 108.800 0.190 0.000 2.532 136 G HA2 -0.321 3.640 3.960 0.002 0.000 0.222 136 G HA3 -0.321 3.640 3.960 0.002 0.000 0.222 136 G C 1.548 176.325 174.900 -0.206 0.000 1.102 136 G CA 1.154 46.200 45.100 -0.090 0.000 0.742 136 G HN 0.668 nan 8.290 nan 0.000 0.577 137 R N 0.072 120.530 120.500 -0.070 0.000 2.275 137 R HA 0.267 4.608 4.340 0.002 0.000 0.199 137 R C 2.028 178.274 176.300 -0.091 0.000 0.989 137 R CA 0.640 56.692 56.100 -0.079 0.000 1.016 137 R CB -0.216 30.082 30.300 -0.004 0.000 0.918 137 R HN 0.180 nan 8.270 nan 0.000 0.473 138 K N 1.040 121.391 120.400 -0.082 0.000 2.113 138 K HA -0.174 4.147 4.320 0.002 0.000 0.208 138 K C 0.463 176.999 176.600 -0.106 0.000 1.047 138 K CA 1.767 58.011 56.287 -0.071 0.000 0.928 138 K CB -0.074 32.400 32.500 -0.044 0.000 0.716 138 K HN 0.519 nan 8.250 nan 0.000 0.446 139 Q N -0.710 118.984 119.800 -0.177 0.000 2.633 139 Q HA 0.399 4.740 4.340 0.002 0.000 0.289 139 Q C -1.573 174.240 176.000 -0.312 0.000 0.940 139 Q CA -1.037 54.651 55.803 -0.192 0.000 0.785 139 Q CB 0.961 29.611 28.738 -0.148 0.000 1.467 139 Q HN -0.200 nan 8.270 nan 0.000 0.401 140 L N 1.292 122.357 121.223 -0.262 0.000 2.331 140 L HA 0.535 4.876 4.340 0.002 0.000 0.275 140 L C -0.373 176.351 176.870 -0.243 0.000 1.022 140 L CA -0.487 54.165 54.840 -0.313 0.000 0.812 140 L CB 0.837 42.789 42.059 -0.177 0.000 1.257 140 L HN 0.685 nan 8.230 nan 0.000 0.435 141 F N 2.556 122.402 119.950 -0.173 0.000 2.586 141 F HA -0.010 4.518 4.527 0.002 0.000 0.335 141 F C 1.552 177.255 175.800 -0.161 0.000 1.210 141 F CA 0.280 58.183 58.000 -0.163 0.000 1.359 141 F CB 0.529 39.439 39.000 -0.151 0.000 1.142 141 F HN 0.400 nan 8.300 nan 0.000 0.606 142 I N -0.418 120.154 120.570 0.003 0.000 4.338 142 I HA -0.072 4.099 4.170 0.002 0.000 0.315 142 I C 1.462 177.405 176.117 -0.291 0.000 1.262 142 I CA 0.064 61.242 61.300 -0.203 0.000 1.298 142 I CB 0.065 37.845 38.000 -0.368 0.000 1.257 142 I HN 0.600 nan 8.210 nan 0.000 0.444 143 H N 0.987 120.048 119.070 -0.014 0.000 2.506 143 H HA 0.296 4.853 4.556 0.002 0.000 0.289 143 H C 0.715 175.966 175.328 -0.129 0.000 1.009 143 H CA 0.093 56.102 56.048 -0.064 0.000 1.303 143 H CB 0.307 30.011 29.762 -0.098 0.000 1.453 143 H HN 0.067 nan 8.280 nan 0.000 0.526 144 R N 1.839 122.243 120.500 -0.161 0.000 2.694 144 R HA 0.132 4.473 4.340 0.002 0.000 0.268 144 R C -2.273 173.973 176.300 -0.089 0.000 1.061 144 R CA -1.488 54.385 56.100 -0.378 0.000 1.133 144 R CB -0.381 29.414 30.300 -0.842 0.000 1.020 144 R HN 0.086 nan 8.270 nan 0.000 0.475 145 P HA -0.025 nan 4.420 nan 0.000 0.270 145 P C -0.393 177.007 177.300 0.166 0.000 1.223 145 P CA 0.122 63.302 63.100 0.133 0.000 0.785 145 P CB 0.603 32.440 31.700 0.229 0.000 0.923 146 T N 2.206 116.868 114.554 0.180 0.000 2.864 146 T HA 0.368 4.719 4.350 0.002 0.000 0.310 146 T C 0.208 175.048 174.700 0.233 0.000 1.040 146 T CA -0.818 61.400 62.100 0.195 0.000 0.977 146 T CB -0.673 68.282 68.868 0.146 0.000 0.976 146 T HN 0.169 nan 8.240 nan 0.000 0.459 147 I N 4.301 125.024 120.570 0.255 0.000 3.248 147 I HA 0.202 4.373 4.170 0.002 0.000 0.344 147 I C 1.226 177.503 176.117 0.267 0.000 1.190 147 I CA 1.284 62.713 61.300 0.214 0.000 1.489 147 I CB -0.146 37.919 38.000 0.110 0.000 1.285 147 I HN 0.918 nan 8.210 nan 0.000 0.516 148 G N 4.960 113.850 108.800 0.150 0.000 2.506 148 G HA2 0.360 4.321 3.960 0.002 0.000 0.292 148 G HA3 0.360 4.321 3.960 0.002 0.000 0.292 148 G C 0.088 174.945 174.900 -0.072 0.000 1.425 148 G CA -0.855 44.318 45.100 0.122 0.000 0.788 148 G HN 0.466 nan 8.290 nan 0.000 0.490 149 L N 0.374 121.485 121.223 -0.187 0.000 2.131 149 L HA -0.093 4.248 4.340 0.002 0.000 0.210 149 L C 2.690 179.554 176.870 -0.011 0.000 1.092 149 L CA 1.475 56.212 54.840 -0.171 0.000 0.759 149 L CB -0.354 41.596 42.059 -0.180 0.000 0.903 149 L HN 0.755 nan 8.230 nan 0.000 0.435 150 N N 0.834 119.558 118.700 0.040 0.000 2.013 150 N HA -0.300 4.441 4.740 0.002 0.000 0.195 150 N C 1.893 177.440 175.510 0.061 0.000 1.051 150 N CA 2.050 55.132 53.050 0.052 0.000 0.851 150 N CB -0.025 38.503 38.487 0.068 0.000 1.044 150 N HN 0.414 nan 8.380 nan 0.000 0.422 151 E N -1.125 119.129 120.200 0.090 0.000 2.106 151 E HA -0.174 4.177 4.350 0.002 0.000 0.192 151 E C 1.516 178.092 176.600 -0.041 0.000 0.984 151 E CA 0.911 57.333 56.400 0.038 0.000 0.806 151 E CB -0.021 29.688 29.700 0.015 0.000 0.750 151 E HN 0.507 nan 8.360 nan 0.000 0.458 152 Y N -0.221 120.054 120.300 -0.041 0.000 2.365 152 Y HA 0.043 4.594 4.550 0.002 0.000 0.293 152 Y C 1.820 177.738 175.900 0.030 0.000 1.119 152 Y CA 0.727 58.821 58.100 -0.009 0.000 1.203 152 Y CB 0.390 38.778 38.460 -0.120 0.000 1.026 152 Y HN 0.038 nan 8.280 nan 0.000 0.549 153 L N -1.273 119.999 121.223 0.082 0.000 2.675 153 L HA 0.065 4.407 4.340 0.002 0.000 0.178 153 L C 2.199 179.041 176.870 -0.046 0.000 1.135 153 L CA 0.416 55.254 54.840 -0.002 0.000 0.855 153 L CB -0.649 41.381 42.059 -0.048 0.000 1.235 153 L HN 0.041 nan 8.230 nan 0.000 0.499 154 I N -1.402 119.151 120.570 -0.029 0.000 2.226 154 I HA -0.214 3.958 4.170 0.002 0.000 0.245 154 I C 2.109 178.194 176.117 -0.053 0.000 1.100 154 I CA 1.632 62.911 61.300 -0.035 0.000 1.374 154 I CB -0.442 37.552 38.000 -0.010 0.000 1.057 154 I HN 0.334 nan 8.210 nan 0.000 0.413 155 E N 1.517 121.696 120.200 -0.034 0.000 2.031 155 E HA -0.137 4.214 4.350 0.002 0.000 0.193 155 E C -0.149 176.375 176.600 -0.127 0.000 0.994 155 E CA 1.541 57.917 56.400 -0.040 0.000 0.800 155 E CB -1.009 28.700 29.700 0.015 0.000 0.752 155 E HN 0.463 nan 8.360 nan 0.000 0.447 156 P HA -0.191 nan 4.420 nan 0.000 0.215 156 P C 1.188 177.937 177.300 -0.918 0.000 1.157 156 P CA 1.387 64.176 63.100 -0.518 0.000 0.868 156 P CB 0.004 31.444 31.700 -0.434 0.000 0.788 157 R N 0.757 120.903 120.500 -0.591 0.000 2.139 157 R HA -0.144 4.197 4.340 0.002 0.000 0.243 157 R C 1.872 178.102 176.300 -0.116 0.000 1.145 157 R CA 1.796 57.705 56.100 -0.318 0.000 0.976 157 R CB -0.941 29.310 30.300 -0.082 0.000 0.866 157 R HN 0.111 nan 8.270 nan 0.000 0.449 158 K N -0.500 119.831 120.400 -0.114 0.000 2.057 158 K HA -0.115 4.206 4.320 0.002 0.000 0.206 158 K C 1.912 178.510 176.600 -0.003 0.000 1.050 158 K CA 1.307 57.575 56.287 -0.031 0.000 0.935 158 K CB -0.284 32.197 32.500 -0.031 0.000 0.715 158 K HN 0.091 nan 8.250 nan 0.000 0.439 159 L N 0.924 122.121 121.223 -0.044 0.000 1.994 159 L HA -0.100 4.241 4.340 0.002 0.000 0.208 159 L C 1.888 178.875 176.870 0.196 0.000 1.071 159 L CA 1.574 56.438 54.840 0.042 0.000 0.745 159 L CB -0.562 41.515 42.059 0.029 0.000 0.892 159 L HN 0.155 nan 8.230 nan 0.000 0.431 160 F N -0.381 119.620 119.950 0.085 0.000 2.141 160 F HA -0.369 4.159 4.527 0.002 0.000 0.300 160 F C 2.525 178.350 175.800 0.041 0.000 1.079 160 F CA 0.930 58.993 58.000 0.105 0.000 1.264 160 F CB -0.346 38.846 39.000 0.321 0.000 1.011 160 F HN 0.268 nan 8.300 nan 0.000 0.487 161 E N 1.049 121.395 120.200 0.242 0.000 2.021 161 E HA -0.221 4.131 4.350 0.002 0.000 0.200 161 E C 0.955 177.589 176.600 0.057 0.000 1.015 161 E CA 1.780 58.258 56.400 0.129 0.000 0.824 161 E CB -0.230 29.522 29.700 0.088 0.000 0.762 161 E HN 0.186 nan 8.360 nan 0.000 0.454 162 D N -0.144 120.280 120.400 0.041 0.000 2.538 162 D HA 0.179 4.820 4.640 0.002 0.000 0.234 162 D C 0.860 177.148 176.300 -0.020 0.000 1.191 162 D CA 0.611 54.612 54.000 0.003 0.000 0.828 162 D CB 0.339 41.141 40.800 0.003 0.000 0.981 162 D HN 0.283 nan 8.370 nan 0.000 0.490 163 A N 0.430 123.230 122.820 -0.034 0.000 1.859 163 A HA -0.242 4.079 4.320 0.002 0.000 0.217 163 A C 1.847 179.342 177.584 -0.147 0.000 1.198 163 A CA 2.461 54.440 52.037 -0.096 0.000 0.629 163 A CB -0.328 18.553 19.000 -0.198 0.000 0.830 163 A HN 0.287 nan 8.150 nan 0.000 0.446 164 T N -3.011 111.439 114.554 -0.172 0.000 11.472 164 T HA -0.219 4.132 4.350 0.002 0.000 0.387 164 T C 0.905 175.471 174.700 -0.225 0.000 1.670 164 T CA 1.421 63.426 62.100 -0.158 0.000 2.698 164 T CB -1.319 67.489 68.868 -0.100 0.000 2.581 164 T HN 0.454 nan 8.240 nan 0.000 0.809 165 L N 1.192 122.238 121.223 -0.295 0.000 2.552 165 L HA 0.439 4.780 4.340 0.002 0.000 0.227 165 L C 0.504 177.036 176.870 -0.563 0.000 1.146 165 L CA 1.071 55.692 54.840 -0.365 0.000 0.858 165 L CB -0.187 41.623 42.059 -0.415 0.000 0.969 165 L HN 0.477 nan 8.230 nan 0.000 0.451 166 I N 1.111 121.220 120.570 -0.768 0.000 2.315 166 I HA 0.223 4.394 4.170 0.002 0.000 0.291 166 I C -1.880 173.833 176.117 -0.674 0.000 1.006 166 I CA -2.010 58.550 61.300 -1.233 0.000 1.265 166 I CB 0.868 38.057 38.000 -1.351 0.000 1.387 166 I HN -0.076 nan 8.210 nan 0.000 0.475 167 P HA -0.064 nan 4.420 nan 0.000 0.260 167 P C -0.241 176.934 177.300 -0.208 0.000 1.172 167 P CA 0.131 63.082 63.100 -0.248 0.000 0.760 167 P CB 0.219 31.844 31.700 -0.126 0.000 0.773 168 S N 2.689 118.302 115.700 -0.144 0.000 2.563 168 S HA 0.312 4.783 4.470 0.002 0.000 0.284 168 S C 0.896 175.456 174.600 -0.066 0.000 1.331 168 S CA 0.013 58.151 58.200 -0.103 0.000 1.047 168 S CB -0.251 62.905 63.200 -0.073 0.000 0.859 168 S HN 0.949 nan 8.310 nan 0.000 0.514 169 G N 1.294 110.066 108.800 -0.046 0.000 2.354 169 G HA2 -0.065 3.896 3.960 0.002 0.000 0.278 169 G HA3 -0.065 3.896 3.960 0.002 0.000 0.278 169 G C -0.082 174.811 174.900 -0.012 0.000 0.953 169 G CA 0.423 45.512 45.100 -0.018 0.000 1.346 169 G HN 1.984 nan 8.290 nan 0.000 0.467 170 L N -1.670 119.550 121.223 -0.005 0.000 4.356 170 L HA 0.176 4.518 4.340 0.002 0.000 0.480 170 L C 1.744 178.636 176.870 0.037 0.000 0.865 170 L CA 1.150 56.002 54.840 0.021 0.000 2.086 170 L CB -1.200 40.861 42.059 0.002 0.000 2.440 170 L HN 0.306 nan 8.230 nan 0.000 0.545 171 K N 1.392 121.777 120.400 -0.025 0.000 2.057 171 K HA 0.034 4.356 4.320 0.002 0.000 0.206 171 K C 1.780 178.456 176.600 0.127 0.000 1.050 171 K CA 1.713 57.992 56.287 -0.014 0.000 0.935 171 K CB -0.111 32.329 32.500 -0.099 0.000 0.715 171 K HN 0.517 nan 8.250 nan 0.000 0.439 172 A N 1.368 124.234 122.820 0.077 0.000 1.851 172 A HA -0.174 4.147 4.320 0.002 0.000 0.216 172 A C 2.437 180.083 177.584 0.104 0.000 1.195 172 A CA 2.235 54.322 52.037 0.082 0.000 0.622 172 A CB -1.231 17.799 19.000 0.050 0.000 0.831 172 A HN 0.519 nan 8.150 nan 0.000 0.444 173 A N -1.254 121.626 122.820 0.100 0.000 1.908 173 A HA -0.095 4.226 4.320 0.002 0.000 0.218 173 A C 2.106 179.763 177.584 0.122 0.000 1.181 173 A CA 1.826 53.920 52.037 0.095 0.000 0.627 173 A CB -0.800 18.252 19.000 0.086 0.000 0.818 173 A HN 0.838 nan 8.150 nan 0.000 0.445 174 F N 0.709 120.683 119.950 0.040 0.000 2.102 174 F HA -0.143 4.385 4.527 0.002 0.000 0.298 174 F C 1.864 177.741 175.800 0.129 0.000 1.105 174 F CA 1.856 59.894 58.000 0.064 0.000 1.239 174 F CB -0.299 38.719 39.000 0.029 0.000 0.991 174 F HN 0.131 nan 8.300 nan 0.000 0.474 175 L N 0.293 121.633 121.223 0.194 0.000 2.191 175 L HA -0.203 4.138 4.340 0.002 0.000 0.212 175 L C 2.525 179.411 176.870 0.027 0.000 1.103 175 L CA 1.526 56.440 54.840 0.123 0.000 0.769 175 L CB -0.773 41.419 42.059 0.221 0.000 0.908 175 L HN 0.227 nan 8.230 nan 0.000 0.438 176 K N 0.613 121.031 120.400 0.031 0.000 2.031 176 K HA -0.116 4.205 4.320 0.002 0.000 0.205 176 K C 2.212 178.816 176.600 0.006 0.000 1.049 176 K CA 1.148 57.450 56.287 0.025 0.000 0.939 176 K CB -0.040 32.482 32.500 0.036 0.000 0.717 176 K HN 0.213 nan 8.250 nan 0.000 0.438 177 A N 0.583 123.397 122.820 -0.011 0.000 1.972 177 A HA -0.136 4.185 4.320 0.002 0.000 0.219 177 A C 2.119 179.724 177.584 0.035 0.000 1.169 177 A CA 2.119 54.169 52.037 0.022 0.000 0.635 177 A CB -0.893 18.126 19.000 0.032 0.000 0.810 177 A HN 0.416 nan 8.150 nan 0.000 0.446 178 T N 0.165 114.696 114.554 -0.038 0.000 2.668 178 T HA -0.113 4.238 4.350 0.002 0.000 0.262 178 T C 1.572 176.256 174.700 -0.027 0.000 1.045 178 T CA 1.461 63.548 62.100 -0.022 0.000 1.152 178 T CB -0.473 68.404 68.868 0.014 0.000 0.864 178 T HN 0.476 nan 8.240 nan 0.000 0.419 179 D N 1.149 121.550 120.400 0.003 0.000 2.126 179 D HA -0.131 4.510 4.640 0.002 0.000 0.190 179 D C 2.145 178.441 176.300 -0.007 0.000 1.001 179 D CA 1.295 55.298 54.000 0.006 0.000 0.841 179 D CB -0.395 40.418 40.800 0.020 0.000 0.949 179 D HN 0.489 nan 8.370 nan 0.000 0.446 180 E N -0.501 119.698 120.200 -0.002 0.000 2.118 180 E HA -0.171 4.180 4.350 0.002 0.000 0.195 180 E C 1.985 178.578 176.600 -0.012 0.000 0.992 180 E CA 0.384 56.785 56.400 0.002 0.000 0.804 180 E CB -0.067 29.642 29.700 0.014 0.000 0.741 180 E HN 0.101 nan 8.360 nan 0.000 0.458 181 L N 0.693 121.891 121.223 -0.043 0.000 2.044 181 L HA -0.083 4.258 4.340 0.002 0.000 0.205 181 L C 2.151 178.972 176.870 -0.083 0.000 1.075 181 L CA 1.330 56.117 54.840 -0.089 0.000 0.747 181 L CB -0.428 41.494 42.059 -0.228 0.000 0.903 181 L HN 0.237 nan 8.230 nan 0.000 0.435 182 I N -1.504 119.017 120.570 -0.082 0.000 2.614 182 I HA -0.036 4.135 4.170 0.002 0.000 0.258 182 I C 2.215 178.312 176.117 -0.033 0.000 1.189 182 I CA 1.578 62.839 61.300 -0.065 0.000 1.462 182 I CB -1.059 36.907 38.000 -0.056 0.000 1.092 182 I HN 0.117 nan 8.210 nan 0.000 0.442 183 A N 1.177 123.986 122.820 -0.019 0.000 1.897 183 A HA 0.155 4.476 4.320 0.002 0.000 0.215 183 A C 2.563 180.146 177.584 -0.003 0.000 1.181 183 A CA 1.630 53.662 52.037 -0.009 0.000 0.620 183 A CB -1.273 17.724 19.000 -0.005 0.000 0.821 183 A HN 0.588 nan 8.150 nan 0.000 0.443 184 A N -0.478 122.352 122.820 0.016 0.000 1.858 184 A HA -0.043 4.278 4.320 0.002 0.000 0.216 184 A C 2.378 180.050 177.584 0.146 0.000 1.190 184 A CA 1.955 54.036 52.037 0.074 0.000 0.617 184 A CB -1.247 17.807 19.000 0.090 0.000 0.827 184 A HN 1.005 nan 8.150 nan 0.000 0.443 185 V N 0.845 120.808 119.914 0.081 0.000 2.343 185 V HA -0.229 3.892 4.120 0.002 0.000 0.247 185 V C 2.675 178.834 176.094 0.108 0.000 1.051 185 V CA 3.389 65.741 62.300 0.088 0.000 1.036 185 V CB -1.246 30.550 31.823 -0.045 0.000 0.654 185 V HN 0.798 nan 8.190 nan 0.000 0.451 186 T N -0.509 114.071 114.554 0.043 0.000 2.720 186 T HA -0.150 4.201 4.350 0.002 0.000 0.268 186 T C 2.016 176.766 174.700 0.084 0.000 1.037 186 T CA 1.666 63.809 62.100 0.072 0.000 1.144 186 T CB -1.054 67.830 68.868 0.027 0.000 0.864 186 T HN 0.785 nan 8.240 nan 0.000 0.444 187 A N 1.173 123.978 122.820 -0.025 0.000 2.125 187 A HA -0.104 4.217 4.320 0.002 0.000 0.219 187 A C 1.976 179.398 177.584 -0.270 0.000 1.156 187 A CA 1.108 53.043 52.037 -0.170 0.000 0.671 187 A CB -0.680 18.144 19.000 -0.292 0.000 0.794 187 A HN 0.755 nan 8.150 nan 0.000 0.459 188 H N -3.544 115.590 119.070 0.107 0.000 2.755 188 H HA 0.065 4.623 4.556 0.002 0.000 0.273 188 H C 0.243 175.687 175.328 0.192 0.000 1.055 188 H CA -0.548 55.564 56.048 0.107 0.000 1.191 188 H CB -0.034 29.772 29.762 0.073 0.000 1.536 188 H HN 0.700 nan 8.280 nan 0.000 0.529 189 W N 3.145 124.490 121.300 0.074 0.000 2.161 189 W HA 0.257 4.918 4.660 0.002 0.000 0.344 189 W C -0.111 176.458 176.519 0.084 0.000 1.262 189 W CA -0.181 57.208 57.345 0.073 0.000 1.270 189 W CB 0.873 30.368 29.460 0.059 0.000 1.126 189 W HN 0.069 nan 8.180 nan 0.000 0.598 190 R N 1.928 122.100 120.500 -0.547 0.000 2.604 190 R HA 0.192 4.533 4.340 0.002 0.000 0.261 190 R C -1.015 175.001 176.300 -0.473 0.000 1.080 190 R CA -0.826 55.067 56.100 -0.345 0.000 0.917 190 R CB 1.306 31.507 30.300 -0.165 0.000 1.252 190 R HN 0.282 nan 8.270 nan 0.000 0.456 191 E N 0.502 120.497 120.200 -0.341 0.000 2.394 191 E HA 0.059 4.410 4.350 0.002 0.000 0.191 191 E C -0.499 175.841 176.600 -0.434 0.000 1.044 191 E CA 0.154 56.275 56.400 -0.466 0.000 0.939 191 E CB 0.265 29.802 29.700 -0.272 0.000 1.089 191 E HN 0.585 nan 8.360 nan 0.000 0.456 192 D N -0.223 120.009 120.400 -0.281 0.000 2.434 192 D HA 0.073 4.715 4.640 0.002 0.000 0.232 192 D C -0.631 175.620 176.300 -0.083 0.000 1.166 192 D CA -0.131 53.770 54.000 -0.164 0.000 0.830 192 D CB -0.167 40.577 40.800 -0.093 0.000 0.960 192 D HN 0.139 nan 8.370 nan 0.000 0.497 193 F N -2.739 117.095 119.950 -0.192 0.000 2.664 193 F HA 0.641 5.169 4.527 0.002 0.000 0.329 193 F C -0.110 175.617 175.800 -0.120 0.000 1.090 193 F CA -1.212 56.688 58.000 -0.166 0.000 0.978 193 F CB 0.569 39.446 39.000 -0.206 0.000 1.378 193 F HN -0.415 nan 8.300 nan 0.000 0.495 194 T N 2.091 116.780 114.554 0.225 0.000 2.856 194 T HA 0.517 4.869 4.350 0.002 0.000 0.292 194 T C -0.411 174.434 174.700 0.243 0.000 0.980 194 T CA -0.448 61.719 62.100 0.112 0.000 1.091 194 T CB 1.235 70.157 68.868 0.090 0.000 0.936 194 T HN 0.823 nan 8.240 nan 0.000 0.503 195 V N 4.050 124.002 119.914 0.064 0.000 2.581 195 V HA 0.945 5.067 4.120 0.002 0.000 0.303 195 V C -0.779 175.312 176.094 -0.004 0.000 1.041 195 V CA -0.937 61.419 62.300 0.094 0.000 0.907 195 V CB 0.969 32.794 31.823 0.004 0.000 0.994 195 V HN 0.909 nan 8.190 nan 0.000 0.442 196 L N 1.640 122.840 121.223 -0.038 0.000 2.720 196 L HA 0.723 5.064 4.340 0.002 0.000 0.261 196 L C -0.441 176.276 176.870 -0.256 0.000 1.046 196 L CA -1.400 53.341 54.840 -0.165 0.000 0.886 196 L CB 1.965 43.939 42.059 -0.143 0.000 1.493 196 L HN 0.582 nan 8.230 nan 0.000 0.407 197 R N 1.128 121.336 120.500 -0.487 0.000 2.421 197 R HA 0.590 4.932 4.340 0.002 0.000 0.305 197 R C -0.861 175.322 176.300 -0.195 0.000 1.039 197 R CA 0.196 55.869 56.100 -0.711 0.000 1.003 197 R CB 0.242 29.515 30.300 -1.711 0.000 0.959 197 R HN 0.429 nan 8.270 nan 0.000 0.427 198 L N 1.025 122.300 121.223 0.086 0.000 2.313 198 L HA 0.313 4.654 4.340 0.002 0.000 0.268 198 L C 1.325 178.438 176.870 0.404 0.000 1.010 198 L CA -0.836 54.133 54.840 0.215 0.000 0.814 198 L CB 1.268 43.423 42.059 0.161 0.000 1.304 198 L HN 0.660 nan 8.230 nan 0.000 0.441 199 H N 0.689 119.923 119.070 0.274 0.000 2.457 199 H HA -0.010 4.548 4.556 0.002 0.000 0.294 199 H C 1.428 176.893 175.328 0.228 0.000 1.064 199 H CA 1.366 57.537 56.048 0.205 0.000 1.330 199 H CB 0.203 30.013 29.762 0.080 0.000 1.395 199 H HN 0.816 nan 8.280 nan 0.000 0.541 200 G N -0.123 108.826 108.800 0.248 0.000 2.377 200 G HA2 -0.340 3.622 3.960 0.002 0.000 0.250 200 G HA3 -0.340 3.622 3.960 0.002 0.000 0.250 200 G C 0.563 175.608 174.900 0.243 0.000 1.039 200 G CA 0.786 46.019 45.100 0.222 0.000 0.625 200 G HN 0.597 nan 8.290 nan 0.000 0.526 201 D N -0.347 120.225 120.400 0.287 0.000 2.945 201 D HA 0.341 4.982 4.640 0.002 0.000 0.340 201 D C -0.228 176.355 176.300 0.473 0.000 1.240 201 D CA -0.068 54.138 54.000 0.343 0.000 0.749 201 D CB -0.370 40.590 40.800 0.267 0.000 1.217 201 D HN 0.315 nan 8.370 nan 0.000 0.514 202 C N 3.310 122.826 119.300 0.360 0.000 2.192 202 C HA 0.690 5.151 4.460 0.002 0.000 0.337 202 C C -0.525 174.450 174.990 -0.027 0.000 1.103 202 C CA -0.128 58.935 59.018 0.076 0.000 1.581 202 C CB -2.063 25.690 27.740 0.022 0.000 2.070 202 C HN 0.634 nan 8.230 nan 0.000 0.485 203 H N 2.101 121.130 119.070 -0.068 0.000 3.037 203 H HA 0.624 5.182 4.556 0.002 0.000 0.355 203 H C 0.520 175.801 175.328 -0.079 0.000 1.263 203 H CA -0.154 55.829 56.048 -0.107 0.000 1.129 203 H CB 0.757 30.448 29.762 -0.118 0.000 1.861 203 H HN 0.336 nan 8.280 nan 0.000 0.546 204 A N 1.853 124.699 122.820 0.043 0.000 1.935 204 A HA -0.323 3.998 4.320 0.002 0.000 0.224 204 A C 2.481 180.062 177.584 -0.006 0.000 1.324 204 A CA 3.295 55.378 52.037 0.078 0.000 0.686 204 A CB -1.944 17.219 19.000 0.272 0.000 0.837 204 A HN 1.142 nan 8.150 nan 0.000 0.481 205 G N -0.531 108.333 108.800 0.107 0.000 2.556 205 G HA2 -0.324 3.637 3.960 0.002 0.000 0.220 205 G HA3 -0.324 3.637 3.960 0.002 0.000 0.220 205 G C 1.090 175.910 174.900 -0.134 0.000 1.156 205 G CA 1.123 46.263 45.100 0.065 0.000 0.766 205 G HN 0.619 nan 8.290 nan 0.000 0.583 206 N N 0.315 118.768 118.700 -0.411 0.000 2.346 206 N HA 0.164 4.905 4.740 0.002 0.000 0.225 206 N C -0.456 174.917 175.510 -0.227 0.000 1.144 206 N CA 0.072 52.993 53.050 -0.216 0.000 0.837 206 N CB 0.844 39.264 38.487 -0.112 0.000 1.069 206 N HN 0.222 nan 8.380 nan 0.000 0.487 207 I N 1.256 121.667 120.570 -0.266 0.000 2.533 207 I HA 0.391 4.562 4.170 0.002 0.000 0.290 207 I C -1.151 174.865 176.117 -0.167 0.000 1.056 207 I CA -0.603 60.462 61.300 -0.392 0.000 1.057 207 I CB 1.873 39.434 38.000 -0.731 0.000 1.240 207 I HN -0.163 nan 8.210 nan 0.000 0.423 208 L N 6.734 127.870 121.223 -0.146 0.000 2.313 208 L HA 0.585 4.926 4.340 0.002 0.000 0.268 208 L C -1.219 175.730 176.870 0.132 0.000 1.010 208 L CA -0.643 54.211 54.840 0.023 0.000 0.814 208 L CB 2.512 44.554 42.059 -0.028 0.000 1.304 208 L HN 0.578 nan 8.230 nan 0.000 0.441 209 W N 2.900 124.199 121.300 -0.002 0.000 2.756 209 W HA 0.433 5.095 4.660 0.003 0.000 0.333 209 W C -1.404 175.111 176.519 -0.007 0.000 1.025 209 W CA -0.611 56.743 57.345 0.015 0.000 1.246 209 W CB 1.656 31.163 29.460 0.078 0.000 1.358 209 W HN 0.467 nan 8.180 nan 0.000 0.444 210 R N 5.533 125.854 120.500 -0.299 0.000 2.607 210 R HA 0.102 4.443 4.340 0.002 0.000 0.278 210 R C -0.456 175.588 176.300 -0.428 0.000 1.637 210 R CA -0.143 55.840 56.100 -0.195 0.000 1.325 210 R CB 0.201 30.427 30.300 -0.124 0.000 1.211 210 R HN 0.545 nan 8.270 nan 0.000 0.565 211 D N 1.964 122.057 120.400 -0.511 0.000 2.890 211 D HA -0.194 4.447 4.640 0.002 0.000 0.226 211 D C -0.095 175.754 176.300 -0.751 0.000 1.207 211 D CA 2.230 55.962 54.000 -0.446 0.000 0.764 211 D CB -0.421 40.299 40.800 -0.134 0.000 0.948 211 D HN 0.974 nan 8.370 nan 0.000 0.404 212 G N -0.398 107.378 108.800 -1.706 0.000 2.348 212 G HA2 0.151 4.112 3.960 0.002 0.000 0.606 212 G HA3 0.151 4.112 3.960 0.002 0.000 0.606 212 G C -3.324 170.903 174.900 -1.121 0.000 1.466 212 G CA -1.115 43.260 45.100 -1.209 0.000 0.950 212 G HN 0.039 nan 8.290 nan 0.000 0.657 213 P HA 0.656 nan 4.420 nan 0.000 0.276 213 P C -0.191 176.891 177.300 -0.363 0.000 1.244 213 P CA -0.304 62.685 63.100 -0.185 0.000 0.801 213 P CB 0.815 32.502 31.700 -0.021 0.000 1.006 214 M N 1.864 121.173 119.600 -0.484 0.000 2.149 214 M HA 0.362 4.843 4.480 0.002 0.000 0.273 214 M C -1.171 174.821 176.300 -0.513 0.000 0.972 214 M CA -0.318 54.740 55.300 -0.402 0.000 0.984 214 M CB 1.268 33.726 32.600 -0.237 0.000 1.699 214 M HN 0.137 nan 8.290 nan 0.000 0.462 215 F N 3.066 122.910 119.950 -0.176 0.000 2.427 215 F HA 0.568 5.096 4.527 0.002 0.000 0.352 215 F C 0.500 176.241 175.800 -0.098 0.000 1.100 215 F CA -0.716 57.168 58.000 -0.193 0.000 1.191 215 F CB 0.821 39.671 39.000 -0.251 0.000 1.128 215 F HN 0.304 nan 8.300 nan 0.000 0.533 216 V N -0.600 119.355 119.914 0.069 0.000 2.914 216 V HA 0.672 4.793 4.120 0.002 0.000 0.314 216 V C -0.682 175.512 176.094 0.166 0.000 1.084 216 V CA -1.128 61.209 62.300 0.061 0.000 0.963 216 V CB 1.759 33.569 31.823 -0.023 0.000 1.025 216 V HN 0.762 nan 8.190 nan 0.000 0.432 217 D N 1.672 122.107 120.400 0.059 0.000 4.494 217 D HA -0.127 4.514 4.640 0.002 0.000 0.243 217 D C -0.039 176.278 176.300 0.027 0.000 1.082 217 D CA 0.644 54.673 54.000 0.049 0.000 1.170 217 D CB -0.366 40.489 40.800 0.093 0.000 0.792 217 D HN 0.767 nan 8.370 nan 0.000 0.376 218 L N 1.777 123.003 121.223 0.004 0.000 2.667 218 L HA 0.078 4.419 4.340 0.002 0.000 0.232 218 L C 1.875 178.794 176.870 0.081 0.000 1.138 218 L CA -0.314 54.500 54.840 -0.043 0.000 0.921 218 L CB 0.094 42.179 42.059 0.044 0.000 1.180 218 L HN 0.234 nan 8.230 nan 0.000 0.487 219 D N 1.195 121.710 120.400 0.191 0.000 2.239 219 D HA -0.248 4.393 4.640 0.002 0.000 0.202 219 D C 1.420 177.997 176.300 0.462 0.000 0.993 219 D CA 1.483 55.727 54.000 0.407 0.000 0.874 219 D CB 0.267 41.344 40.800 0.462 0.000 0.922 219 D HN 0.190 nan 8.370 nan 0.000 0.464 220 D N -0.614 119.952 120.400 0.278 0.000 2.360 220 D HA 0.170 4.811 4.640 0.002 0.000 0.210 220 D C 0.175 176.594 176.300 0.198 0.000 1.047 220 D CA 0.162 54.349 54.000 0.312 0.000 0.854 220 D CB -0.054 40.898 40.800 0.253 0.000 0.936 220 D HN 0.200 nan 8.370 nan 0.000 0.514 221 A N 1.304 124.188 122.820 0.107 0.000 2.600 221 A HA 0.012 4.333 4.320 0.002 0.000 0.244 221 A C 0.628 178.325 177.584 0.189 0.000 1.016 221 A CA 0.850 53.013 52.037 0.210 0.000 0.778 221 A CB 0.001 19.210 19.000 0.349 0.000 0.920 221 A HN 0.166 nan 8.150 nan 0.000 0.513 222 R N 1.418 122.121 120.500 0.338 0.000 2.831 222 R HA 0.359 4.700 4.340 0.002 0.000 0.266 222 R C -1.078 175.444 176.300 0.370 0.000 1.051 222 R CA -0.959 55.330 56.100 0.314 0.000 0.943 222 R CB 1.138 31.598 30.300 0.267 0.000 1.228 222 R HN 0.812 nan 8.270 nan 0.000 0.467 223 N N -0.143 118.744 118.700 0.310 0.000 2.434 223 N HA 0.455 5.196 4.740 0.002 0.000 0.272 223 N C -0.570 175.057 175.510 0.195 0.000 1.040 223 N CA 0.058 53.212 53.050 0.173 0.000 0.956 223 N CB 1.828 40.390 38.487 0.125 0.000 1.108 223 N HN 0.755 nan 8.380 nan 0.000 0.481 224 G N 1.541 110.447 108.800 0.177 0.000 2.561 224 G HA2 0.409 4.371 3.960 0.002 0.000 0.310 224 G HA3 0.409 4.371 3.960 0.002 0.000 0.310 224 G C -3.251 171.788 174.900 0.231 0.000 1.292 224 G CA -0.630 44.625 45.100 0.258 0.000 0.811 224 G HN 0.267 nan 8.290 nan 0.000 0.482 225 P HA 0.369 nan 4.420 nan 0.000 0.285 225 P C 0.893 178.218 177.300 0.042 0.000 1.259 225 P CA 0.521 63.555 63.100 -0.110 0.000 0.794 225 P CB 1.830 33.042 31.700 -0.813 0.000 0.940 226 A N 4.303 127.200 122.820 0.129 0.000 1.940 226 A HA -0.234 4.087 4.320 0.002 0.000 0.221 226 A C 2.026 179.830 177.584 0.366 0.000 1.190 226 A CA 2.945 55.169 52.037 0.312 0.000 0.647 226 A CB -2.009 17.315 19.000 0.540 0.000 0.821 226 A HN 0.485 nan 8.150 nan 0.000 0.457 227 V N -2.073 118.033 119.914 0.320 0.000 2.439 227 V HA -0.360 3.761 4.120 0.002 0.000 0.253 227 V C 2.395 178.699 176.094 0.349 0.000 1.074 227 V CA 2.256 64.742 62.300 0.310 0.000 1.076 227 V CB -1.192 30.787 31.823 0.260 0.000 0.664 227 V HN 0.549 nan 8.190 nan 0.000 0.461 228 Q N 0.689 120.681 119.800 0.321 0.000 2.152 228 Q HA -0.241 4.100 4.340 0.002 0.000 0.206 228 Q C 1.748 177.896 176.000 0.247 0.000 0.985 228 Q CA 2.209 58.243 55.803 0.384 0.000 0.863 228 Q CB -0.498 28.400 28.738 0.267 0.000 0.904 228 Q HN 0.748 nan 8.270 nan 0.000 0.422 229 D N -0.917 119.626 120.400 0.238 0.000 2.328 229 D HA 0.094 4.735 4.640 0.002 0.000 0.226 229 D C 1.312 177.631 176.300 0.032 0.000 1.066 229 D CA 0.141 54.238 54.000 0.162 0.000 0.861 229 D CB 0.415 41.401 40.800 0.311 0.000 0.912 229 D HN 0.257 nan 8.370 nan 0.000 0.521 230 L N -0.612 120.626 121.223 0.024 0.000 2.694 230 L HA 0.131 4.473 4.340 0.002 0.000 0.228 230 L C 2.371 179.240 176.870 -0.002 0.000 1.048 230 L CA -0.183 54.623 54.840 -0.055 0.000 0.887 230 L CB -0.137 41.804 42.059 -0.195 0.000 1.265 230 L HN 0.171 nan 8.230 nan 0.000 0.492 231 W N 0.775 122.080 121.300 0.008 0.000 2.363 231 W HA -0.151 4.511 4.660 0.003 0.000 0.296 231 W C 1.580 178.124 176.519 0.042 0.000 1.212 231 W CA 0.654 58.011 57.345 0.021 0.000 1.260 231 W CB -0.872 28.606 29.460 0.031 0.000 1.131 231 W HN 0.113 nan 8.180 nan 0.000 0.530 232 M N 0.933 120.014 119.600 -0.865 0.000 2.686 232 M HA -0.046 4.435 4.480 0.002 0.000 0.246 232 M C 1.914 178.072 176.300 -0.237 0.000 1.096 232 M CA 0.875 55.712 55.300 -0.772 0.000 1.076 232 M CB -0.187 31.870 32.600 -0.905 0.000 1.504 232 M HN 0.028 nan 8.290 nan 0.000 0.524 233 L N -0.322 120.831 121.223 -0.117 0.000 2.202 233 L HA 0.073 4.414 4.340 0.002 0.000 0.205 233 L C 0.920 177.813 176.870 0.039 0.000 1.083 233 L CA -0.014 54.821 54.840 -0.008 0.000 0.790 233 L CB -0.209 41.852 42.059 0.004 0.000 0.942 233 L HN 0.228 nan 8.230 nan 0.000 0.452 234 L N 2.569 123.819 121.223 0.045 0.000 2.543 234 L HA -0.004 4.337 4.340 0.002 0.000 0.285 234 L C -0.222 176.682 176.870 0.058 0.000 1.236 234 L CA 0.457 55.334 54.840 0.061 0.000 0.871 234 L CB -0.369 41.742 42.059 0.086 0.000 1.121 234 L HN 0.444 nan 8.230 nan 0.000 0.501 235 N N 1.832 120.558 118.700 0.044 0.000 2.431 235 N HA 0.667 5.409 4.740 0.002 0.000 0.275 235 N C -0.455 175.068 175.510 0.020 0.000 1.091 235 N CA 0.135 53.205 53.050 0.035 0.000 0.922 235 N CB 2.408 40.913 38.487 0.031 0.000 1.666 235 N HN 0.824 nan 8.380 nan 0.000 0.484 236 G N 1.286 110.096 108.800 0.018 0.000 2.352 236 G HA2 -0.015 3.946 3.960 0.002 0.000 0.324 236 G HA3 -0.015 3.946 3.960 0.002 0.000 0.324 236 G C -1.532 173.374 174.900 0.011 0.000 1.249 236 G CA -0.132 44.973 45.100 0.008 0.000 1.053 236 G HN 1.039 nan 8.290 nan 0.000 0.492 237 D N 0.269 120.671 120.400 0.005 0.000 2.377 237 D HA 0.411 5.052 4.640 0.002 0.000 0.245 237 D C 1.453 177.757 176.300 0.005 0.000 1.196 237 D CA -0.014 53.989 54.000 0.005 0.000 0.962 237 D CB 0.626 41.427 40.800 0.001 0.000 1.127 237 D HN 0.561 nan 8.370 nan 0.000 0.471 238 K N 0.647 121.050 120.400 0.005 0.000 2.034 238 K HA -0.171 4.150 4.320 0.002 0.000 0.214 238 K C 2.026 178.619 176.600 -0.010 0.000 1.051 238 K CA 2.432 58.720 56.287 0.001 0.000 0.931 238 K CB -0.628 31.871 32.500 -0.002 0.000 0.715 238 K HN 0.536 nan 8.250 nan 0.000 0.446 239 A N 0.901 123.709 122.820 -0.019 0.000 2.015 239 A HA -0.165 4.157 4.320 0.002 0.000 0.219 239 A C 2.076 179.648 177.584 -0.020 0.000 1.163 239 A CA 1.291 53.310 52.037 -0.030 0.000 0.646 239 A CB -0.253 18.726 19.000 -0.035 0.000 0.806 239 A HN 0.196 nan 8.150 nan 0.000 0.448 240 E N 0.057 120.250 120.200 -0.011 0.000 2.072 240 E HA -0.149 4.202 4.350 0.002 0.000 0.190 240 E C 2.070 178.668 176.600 -0.003 0.000 0.982 240 E CA 1.087 57.481 56.400 -0.009 0.000 0.803 240 E CB -0.212 29.484 29.700 -0.007 0.000 0.755 240 E HN 0.768 nan 8.360 nan 0.000 0.453 241 Q N -0.112 119.690 119.800 0.005 0.000 2.369 241 Q HA -0.065 4.276 4.340 0.002 0.000 0.206 241 Q C 2.170 178.177 176.000 0.010 0.000 0.963 241 Q CA 0.472 56.284 55.803 0.016 0.000 0.894 241 Q CB -0.012 28.744 28.738 0.029 0.000 0.965 241 Q HN 0.099 nan 8.270 nan 0.000 0.475 242 R N 1.273 121.772 120.500 -0.002 0.000 2.090 242 R HA -0.113 4.228 4.340 0.002 0.000 0.228 242 R C 2.282 178.578 176.300 -0.006 0.000 1.110 242 R CA 1.388 57.484 56.100 -0.007 0.000 0.973 242 R CB -0.031 30.253 30.300 -0.026 0.000 0.869 242 R HN 0.322 nan 8.270 nan 0.000 0.440 243 M N -0.773 118.822 119.600 -0.009 0.000 2.334 243 M HA 0.038 4.519 4.480 0.002 0.000 0.266 243 M C 1.703 178.001 176.300 -0.003 0.000 1.082 243 M CA 1.110 56.405 55.300 -0.008 0.000 1.141 243 M CB 0.002 32.594 32.600 -0.012 0.000 1.380 243 M HN -0.056 nan 8.290 nan 0.000 0.440 244 Q N 0.936 120.735 119.800 -0.000 0.000 2.020 244 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 244 Q C 2.253 178.251 176.000 -0.002 0.000 0.982 244 Q CA 1.638 57.443 55.803 0.004 0.000 0.838 244 Q CB -0.573 28.173 28.738 0.012 0.000 0.899 244 Q HN 0.510 nan 8.270 nan 0.000 0.423 245 L N 1.505 122.727 121.223 -0.002 0.000 1.989 245 L HA -0.237 4.104 4.340 0.002 0.000 0.211 245 L C 2.216 179.073 176.870 -0.021 0.000 1.071 245 L CA 2.083 56.913 54.840 -0.017 0.000 0.749 245 L CB -0.655 41.409 42.059 0.009 0.000 0.890 245 L HN 0.242 nan 8.230 nan 0.000 0.431 246 E N -1.652 118.548 120.200 -0.000 0.000 2.118 246 E HA -0.231 4.120 4.350 0.002 0.000 0.195 246 E C 1.831 178.434 176.600 0.004 0.000 0.992 246 E CA 1.800 58.205 56.400 0.008 0.000 0.804 246 E CB -0.020 29.685 29.700 0.007 0.000 0.741 246 E HN 0.600 nan 8.360 nan 0.000 0.458 247 T N 0.857 115.410 114.554 -0.000 0.000 2.809 247 T HA -0.105 4.246 4.350 0.002 0.000 0.260 247 T C 1.890 176.595 174.700 0.009 0.000 1.039 247 T CA 1.268 63.371 62.100 0.005 0.000 1.141 247 T CB -0.255 68.617 68.868 0.006 0.000 0.869 247 T HN 0.387 nan 8.240 nan 0.000 0.437 248 I N 0.122 120.689 120.570 -0.005 0.000 2.493 248 I HA 0.023 4.194 4.170 0.002 0.000 0.254 248 I C 1.915 178.023 176.117 -0.015 0.000 1.160 248 I CA 1.381 62.681 61.300 -0.001 0.000 1.445 248 I CB -0.700 37.283 38.000 -0.027 0.000 1.086 248 I HN 0.183 nan 8.210 nan 0.000 0.433 249 I N 0.657 121.187 120.570 -0.068 0.000 2.439 249 I HA -0.136 4.035 4.170 0.002 0.000 0.251 249 I C 2.462 178.625 176.117 0.076 0.000 1.139 249 I CA 1.173 62.435 61.300 -0.063 0.000 1.438 249 I CB -0.446 37.522 38.000 -0.053 0.000 1.085 249 I HN 0.267 nan 8.210 nan 0.000 0.427 250 E N 1.602 121.832 120.200 0.051 0.000 2.150 250 E HA -0.150 4.201 4.350 0.002 0.000 0.193 250 E C 2.054 178.680 176.600 0.044 0.000 0.985 250 E CA 1.497 57.925 56.400 0.048 0.000 0.814 250 E CB 0.002 29.717 29.700 0.026 0.000 0.752 250 E HN 0.429 nan 8.360 nan 0.000 0.466 251 A N -0.652 122.202 122.820 0.057 0.000 1.903 251 A HA -0.056 4.265 4.320 0.002 0.000 0.213 251 A C 2.118 179.754 177.584 0.087 0.000 1.185 251 A CA 1.027 53.094 52.037 0.050 0.000 0.628 251 A CB -0.970 18.066 19.000 0.060 0.000 0.830 251 A HN 0.454 nan 8.150 nan 0.000 0.446 252 Y N 1.394 121.687 120.300 -0.012 0.000 2.114 252 Y HA -0.242 4.309 4.550 0.002 0.000 0.282 252 Y C 2.096 178.017 175.900 0.034 0.000 1.165 252 Y CA 2.340 60.441 58.100 0.002 0.000 1.148 252 Y CB -0.219 38.189 38.460 -0.087 0.000 0.972 252 Y HN 0.429 nan 8.280 nan 0.000 0.504 253 E N 0.152 120.499 120.200 0.247 0.000 2.455 253 E HA -0.263 4.089 4.350 0.002 0.000 0.202 253 E C 1.880 178.448 176.600 -0.053 0.000 1.045 253 E CA 0.959 57.445 56.400 0.144 0.000 0.872 253 E CB -0.234 29.560 29.700 0.156 0.000 0.792 253 E HN 0.712 nan 8.360 nan 0.000 0.542 254 E N -0.031 120.060 120.200 -0.182 0.000 2.153 254 E HA -0.171 4.180 4.350 0.002 0.000 0.194 254 E C 0.904 177.071 176.600 -0.722 0.000 0.988 254 E CA 0.974 57.085 56.400 -0.481 0.000 0.811 254 E CB 0.130 29.428 29.700 -0.670 0.000 0.746 254 E HN 0.220 nan 8.360 nan 0.000 0.466 255 F N -0.779 119.109 119.950 -0.103 0.000 2.752 255 F HA 0.346 4.875 4.527 0.002 0.000 0.310 255 F C 0.189 175.918 175.800 -0.117 0.000 1.097 255 F CA -0.317 57.620 58.000 -0.104 0.000 1.238 255 F CB 1.235 40.163 39.000 -0.119 0.000 1.061 255 F HN -0.250 nan 8.300 nan 0.000 0.591 256 S N 0.148 115.822 115.700 -0.043 0.000 2.614 256 S HA 0.189 4.660 4.470 0.002 0.000 0.275 256 S C -0.839 173.865 174.600 0.172 0.000 1.161 256 S CA -0.847 57.357 58.200 0.007 0.000 0.969 256 S CB 2.155 65.289 63.200 -0.110 0.000 1.059 256 S HN 0.167 nan 8.310 nan 0.000 0.482 257 E N 2.222 122.550 120.200 0.215 0.000 2.373 257 E HA 0.284 4.635 4.350 0.002 0.000 0.267 257 E C -1.243 175.616 176.600 0.432 0.000 1.032 257 E CA -0.177 56.379 56.400 0.260 0.000 0.889 257 E CB 0.603 30.392 29.700 0.147 0.000 0.984 257 E HN 0.546 nan 8.360 nan 0.000 0.425 258 F N 3.019 123.110 119.950 0.234 0.000 2.443 258 F HA 0.232 4.760 4.527 0.002 0.000 0.335 258 F C -0.430 175.409 175.800 0.065 0.000 1.104 258 F CA -0.899 57.185 58.000 0.139 0.000 1.013 258 F CB 1.443 40.432 39.000 -0.018 0.000 1.136 258 F HN 0.392 nan 8.300 nan 0.000 0.470 259 D N 3.725 123.699 120.400 -0.710 0.000 2.411 259 D HA 0.165 4.806 4.640 0.002 0.000 0.225 259 D C 0.896 176.656 176.300 -0.900 0.000 1.156 259 D CA 0.146 53.803 54.000 -0.572 0.000 0.874 259 D CB 1.363 41.959 40.800 -0.341 0.000 1.034 259 D HN 0.598 nan 8.370 nan 0.000 0.502 260 T N 1.661 115.906 114.554 -0.516 0.000 2.721 260 T HA -0.291 4.060 4.350 0.002 0.000 0.268 260 T C 1.974 176.527 174.700 -0.245 0.000 1.038 260 T CA 1.348 63.270 62.100 -0.298 0.000 1.145 260 T CB -0.121 68.701 68.868 -0.076 0.000 0.858 260 T HN 0.500 nan 8.240 nan 0.000 0.459 261 A N 1.552 124.237 122.820 -0.226 0.000 2.076 261 A HA -0.144 4.177 4.320 0.002 0.000 0.220 261 A C 2.124 179.609 177.584 -0.164 0.000 1.160 261 A CA 1.364 53.310 52.037 -0.151 0.000 0.653 261 A CB -0.533 18.396 19.000 -0.117 0.000 0.801 261 A HN 0.624 nan 8.150 nan 0.000 0.455 262 E N -0.178 119.864 120.200 -0.263 0.000 2.409 262 E HA -0.108 4.243 4.350 0.002 0.000 0.198 262 E C 1.247 177.799 176.600 -0.079 0.000 1.024 262 E CA 0.331 56.604 56.400 -0.211 0.000 0.861 262 E CB -0.156 29.389 29.700 -0.257 0.000 0.788 262 E HN 0.564 nan 8.360 nan 0.000 0.521 263 I N 0.554 121.109 120.570 -0.026 0.000 2.756 263 I HA -0.109 4.062 4.170 0.002 0.000 0.262 263 I C 2.239 178.345 176.117 -0.018 0.000 1.225 263 I CA 0.975 62.305 61.300 0.051 0.000 1.472 263 I CB -1.246 36.803 38.000 0.082 0.000 1.094 263 I HN 0.080 nan 8.210 nan 0.000 0.454 264 G N 0.567 109.336 108.800 -0.051 0.000 2.572 264 G HA2 -0.021 3.940 3.960 0.002 0.000 0.216 264 G HA3 -0.021 3.940 3.960 0.002 0.000 0.216 264 G C 1.588 176.444 174.900 -0.072 0.000 1.133 264 G CA -0.067 44.997 45.100 -0.061 0.000 0.791 264 G HN 0.363 nan 8.290 nan 0.000 0.538 265 L N 1.137 122.308 121.223 -0.086 0.000 2.599 265 L HA 0.199 4.540 4.340 0.002 0.000 0.230 265 L C 2.539 179.334 176.870 -0.125 0.000 1.141 265 L CA -0.071 54.729 54.840 -0.067 0.000 0.877 265 L CB -0.330 41.635 42.059 -0.156 0.000 1.009 265 L HN 0.359 nan 8.230 nan 0.000 0.447 266 I N -2.525 117.931 120.570 -0.191 0.000 2.163 266 I HA -0.157 4.014 4.170 0.002 0.000 0.240 266 I C 2.267 178.079 176.117 -0.507 0.000 1.081 266 I CA 1.281 62.334 61.300 -0.411 0.000 1.353 266 I CB -0.409 37.436 38.000 -0.259 0.000 1.054 266 I HN 0.078 nan 8.210 nan 0.000 0.407 267 E N 1.421 121.437 120.200 -0.305 0.000 2.153 267 E HA -0.119 4.232 4.350 0.002 0.000 0.194 267 E C -0.019 176.432 176.600 -0.248 0.000 0.988 267 E CA 1.421 57.658 56.400 -0.273 0.000 0.811 267 E CB -1.569 28.015 29.700 -0.193 0.000 0.746 267 E HN 0.506 nan 8.360 nan 0.000 0.466 268 P HA -0.040 nan 4.420 nan 0.000 0.220 268 P C 1.620 178.789 177.300 -0.218 0.000 1.152 268 P CA 0.782 63.816 63.100 -0.110 0.000 0.812 268 P CB 0.016 31.772 31.700 0.094 0.000 0.792 269 L N -0.820 120.223 121.223 -0.299 0.000 2.056 269 L HA -0.133 4.208 4.340 0.002 0.000 0.207 269 L C 2.755 179.411 176.870 -0.357 0.000 1.078 269 L CA 1.424 56.053 54.840 -0.351 0.000 0.749 269 L CB -0.601 41.203 42.059 -0.425 0.000 0.901 269 L HN -0.094 nan 8.230 nan 0.000 0.433 270 R N 0.514 120.623 120.500 -0.652 0.000 2.081 270 R HA -0.177 4.164 4.340 0.002 0.000 0.235 270 R C 2.319 178.554 176.300 -0.108 0.000 1.131 270 R CA 1.471 57.309 56.100 -0.436 0.000 0.960 270 R CB -0.241 29.726 30.300 -0.554 0.000 0.856 270 R HN 0.316 nan 8.270 nan 0.000 0.436 271 A N 1.006 123.734 122.820 -0.153 0.000 1.902 271 A HA -0.180 4.141 4.320 0.002 0.000 0.217 271 A C 2.240 179.788 177.584 -0.060 0.000 1.181 271 A CA 1.667 53.637 52.037 -0.111 0.000 0.623 271 A CB -0.453 18.463 19.000 -0.141 0.000 0.818 271 A HN 0.389 nan 8.150 nan 0.000 0.443 272 M N -1.436 118.126 119.600 -0.063 0.000 2.086 272 M HA -0.146 4.335 4.480 0.002 0.000 0.261 272 M C 2.411 178.908 176.300 0.327 0.000 1.067 272 M CA 1.928 57.258 55.300 0.050 0.000 1.116 272 M CB -0.270 32.224 32.600 -0.176 0.000 1.348 272 M HN 0.483 nan 8.290 nan 0.000 0.407 273 R N 0.346 121.031 120.500 0.309 0.000 2.148 273 R HA -0.141 4.200 4.340 0.002 0.000 0.227 273 R C 1.937 178.478 176.300 0.402 0.000 1.103 273 R CA 1.069 57.441 56.100 0.454 0.000 0.983 273 R CB -0.063 30.505 30.300 0.447 0.000 0.874 273 R HN 0.226 nan 8.270 nan 0.000 0.451 274 L N 0.173 121.568 121.223 0.288 0.000 2.005 274 L HA -0.130 4.211 4.340 0.002 0.000 0.207 274 L C 2.371 179.499 176.870 0.430 0.000 1.072 274 L CA 1.444 56.468 54.840 0.308 0.000 0.744 274 L CB -0.748 41.445 42.059 0.223 0.000 0.895 274 L HN 0.068 nan 8.230 nan 0.000 0.433 275 V N -1.681 118.402 119.914 0.282 0.000 2.515 275 V HA -0.300 3.821 4.120 0.002 0.000 0.250 275 V C 2.294 178.679 176.094 0.485 0.000 1.058 275 V CA 1.536 64.068 62.300 0.386 0.000 1.064 275 V CB -0.450 31.429 31.823 0.094 0.000 0.675 275 V HN 0.601 nan 8.190 nan 0.000 0.461 276 Y N 0.162 120.637 120.300 0.290 0.000 2.200 276 Y HA -0.237 4.314 4.550 0.002 0.000 0.290 276 Y C 2.304 178.401 175.900 0.329 0.000 1.137 276 Y CA 2.060 60.278 58.100 0.196 0.000 1.163 276 Y CB -0.748 37.703 38.460 -0.016 0.000 0.988 276 Y HN 0.494 nan 8.280 nan 0.000 0.518 277 Y N -0.311 120.118 120.300 0.215 0.000 2.315 277 Y HA -0.244 4.307 4.550 0.002 0.000 0.288 277 Y C 1.748 177.800 175.900 0.255 0.000 1.154 277 Y CA 1.501 59.705 58.100 0.173 0.000 1.229 277 Y CB -0.363 38.214 38.460 0.195 0.000 0.980 277 Y HN 0.212 nan 8.280 nan 0.000 0.540 278 L N -0.189 121.283 121.223 0.414 0.000 2.131 278 L HA -0.031 4.311 4.340 0.002 0.000 0.206 278 L C 2.650 179.708 176.870 0.314 0.000 1.087 278 L CA 1.738 56.806 54.840 0.381 0.000 0.767 278 L CB -1.222 41.185 42.059 0.580 0.000 0.917 278 L HN 0.300 nan 8.230 nan 0.000 0.441 279 A N -1.804 121.210 122.820 0.323 0.000 1.929 279 A HA -0.246 4.075 4.320 0.002 0.000 0.216 279 A C 2.118 179.656 177.584 -0.075 0.000 1.176 279 A CA 1.163 53.288 52.037 0.147 0.000 0.628 279 A CB -1.173 17.811 19.000 -0.027 0.000 0.816 279 A HN 0.581 nan 8.150 nan 0.000 0.444 280 W N 0.807 121.829 121.300 -0.463 0.000 2.317 280 W HA -0.227 4.434 4.660 0.002 0.000 0.318 280 W C 1.782 178.089 176.519 -0.352 0.000 1.227 280 W CA 2.220 59.285 57.345 -0.467 0.000 1.269 280 W CB -0.426 28.723 29.460 -0.517 0.000 1.155 280 W HN 0.258 nan 8.180 nan 0.000 0.484 281 L N -0.047 121.034 121.223 -0.237 0.000 1.994 281 L HA -0.310 4.031 4.340 0.002 0.000 0.208 281 L C 2.690 179.368 176.870 -0.320 0.000 1.071 281 L CA 1.989 56.593 54.840 -0.394 0.000 0.745 281 L CB -0.944 40.874 42.059 -0.401 0.000 0.892 281 L HN 0.066 nan 8.230 nan 0.000 0.431 282 M N -0.772 118.713 119.600 -0.192 0.000 2.073 282 M HA -0.283 4.198 4.480 0.002 0.000 0.258 282 M C 2.436 178.667 176.300 -0.115 0.000 1.070 282 M CA 1.887 57.099 55.300 -0.147 0.000 1.103 282 M CB -0.626 31.957 32.600 -0.028 0.000 1.321 282 M HN 0.116 nan 8.290 nan 0.000 0.405 283 R N -0.088 120.332 120.500 -0.133 0.000 2.159 283 R HA -0.113 4.228 4.340 0.002 0.000 0.237 283 R C 1.579 177.826 176.300 -0.089 0.000 1.131 283 R CA 1.164 57.235 56.100 -0.049 0.000 0.982 283 R CB -0.234 30.095 30.300 0.048 0.000 0.868 283 R HN 0.404 nan 8.270 nan 0.000 0.453 284 R N -0.691 119.504 120.500 -0.509 0.000 2.426 284 R HA 0.024 4.365 4.340 0.002 0.000 0.263 284 R C 1.081 176.949 176.300 -0.720 0.000 0.961 284 R CA -0.234 55.330 56.100 -0.893 0.000 1.086 284 R CB 0.019 29.151 30.300 -1.947 0.000 1.186 284 R HN 0.378 nan 8.270 nan 0.000 0.537 285 W N 1.013 122.011 121.300 -0.503 0.000 2.392 285 W HA -0.148 4.513 4.660 0.002 0.000 0.279 285 W C 1.335 177.739 176.519 -0.191 0.000 1.225 285 W CA 1.320 58.493 57.345 -0.287 0.000 1.233 285 W CB 0.171 29.527 29.460 -0.174 0.000 1.122 285 W HN 0.193 nan 8.180 nan 0.000 0.561 286 A N -0.269 122.492 122.820 -0.097 0.000 2.209 286 A HA -0.116 4.205 4.320 0.002 0.000 0.212 286 A C 0.660 178.086 177.584 -0.263 0.000 1.158 286 A CA 0.850 52.809 52.037 -0.130 0.000 0.742 286 A CB -0.643 18.373 19.000 0.027 0.000 0.790 286 A HN 0.110 nan 8.150 nan 0.000 0.472 287 D N -0.268 119.945 120.400 -0.312 0.000 2.325 287 D HA 0.217 4.859 4.640 0.002 0.000 0.251 287 D C -1.769 174.262 176.300 -0.448 0.000 1.196 287 D CA -1.986 51.752 54.000 -0.436 0.000 0.866 287 D CB 1.297 42.048 40.800 -0.082 0.000 1.101 287 D HN -0.043 nan 8.370 nan 0.000 0.476 288 P HA -0.217 nan 4.420 nan 0.000 0.218 288 P C 1.030 178.156 177.300 -0.290 0.000 1.154 288 P CA 1.998 64.825 63.100 -0.455 0.000 0.872 288 P CB 0.158 31.591 31.700 -0.446 0.000 0.790 289 A N -1.963 120.762 122.820 -0.159 0.000 2.032 289 A HA -0.209 4.112 4.320 0.002 0.000 0.221 289 A C 1.840 179.323 177.584 -0.169 0.000 1.165 289 A CA 1.589 53.574 52.037 -0.086 0.000 0.645 289 A CB -1.689 17.334 19.000 0.039 0.000 0.807 289 A HN 0.123 nan 8.150 nan 0.000 0.453 290 F N -0.510 119.296 119.950 -0.239 0.000 2.293 290 F HA 0.082 4.610 4.527 0.002 0.000 0.297 290 F C -0.641 174.931 175.800 -0.380 0.000 1.089 290 F CA 0.755 58.682 58.000 -0.120 0.000 1.377 290 F CB -1.105 37.818 39.000 -0.129 0.000 1.051 290 F HN 0.180 nan 8.300 nan 0.000 0.511 291 P HA -0.055 nan 4.420 nan 0.000 0.240 291 P C 1.567 178.646 177.300 -0.368 0.000 1.190 291 P CA 0.804 63.439 63.100 -0.775 0.000 0.781 291 P CB 0.125 31.264 31.700 -0.936 0.000 0.931 292 K N -0.190 120.012 120.400 -0.330 0.000 2.228 292 K HA 0.066 4.387 4.320 0.002 0.000 0.202 292 K C 1.045 177.469 176.600 -0.295 0.000 1.051 292 K CA 0.990 57.124 56.287 -0.255 0.000 0.960 292 K CB -0.120 32.255 32.500 -0.208 0.000 0.743 292 K HN 0.127 nan 8.250 nan 0.000 0.458 293 N N -1.003 117.416 118.700 -0.469 0.000 2.317 293 N HA 0.050 4.791 4.740 0.002 0.000 0.199 293 N C -0.120 174.795 175.510 -0.993 0.000 1.145 293 N CA 0.193 52.817 53.050 -0.709 0.000 0.882 293 N CB 0.516 38.444 38.487 -0.931 0.000 1.113 293 N HN 0.002 nan 8.380 nan 0.000 0.486 294 F N 0.711 120.329 119.950 -0.553 0.000 2.928 294 F HA 0.417 4.945 4.527 0.002 0.000 0.337 294 F C -1.698 173.432 175.800 -1.118 0.000 1.259 294 F CA -1.879 55.383 58.000 -1.230 0.000 1.267 294 F CB 0.945 39.433 39.000 -0.854 0.000 0.986 294 F HN -0.140 nan 8.300 nan 0.000 0.507 295 P HA -0.235 nan 4.420 nan 0.000 0.217 295 P C 1.681 178.849 177.300 -0.220 0.000 1.151 295 P CA 1.920 64.858 63.100 -0.271 0.000 0.849 295 P CB -0.140 31.471 31.700 -0.149 0.000 0.787 296 W N -1.084 120.226 121.300 0.016 0.000 2.364 296 W HA -0.067 4.594 4.660 0.002 0.000 0.281 296 W C 1.476 177.861 176.519 -0.224 0.000 1.219 296 W CA 0.052 57.354 57.345 -0.071 0.000 1.220 296 W CB -1.899 27.506 29.460 -0.091 0.000 1.127 296 W HN -0.078 nan 8.180 nan 0.000 0.556 297 L N 1.505 122.474 121.223 -0.424 0.000 2.369 297 L HA -0.213 4.128 4.340 0.002 0.000 0.220 297 L C 1.924 178.751 176.870 -0.071 0.000 1.119 297 L CA 2.073 56.589 54.840 -0.540 0.000 0.780 297 L CB -1.321 40.339 42.059 -0.665 0.000 0.906 297 L HN 0.058 nan 8.230 nan 0.000 0.442 298 T N -1.038 113.526 114.554 0.018 0.000 3.044 298 T HA 0.103 4.454 4.350 0.002 0.000 0.255 298 T C 0.983 175.801 174.700 0.197 0.000 1.073 298 T CA 0.490 62.655 62.100 0.107 0.000 1.125 298 T CB -0.021 68.907 68.868 0.100 0.000 0.908 298 T HN 0.506 nan 8.240 nan 0.000 0.480 299 G N 0.386 109.320 108.800 0.225 0.000 2.616 299 G HA2 0.229 4.190 3.960 0.002 0.000 0.268 299 G HA3 0.229 4.190 3.960 0.002 0.000 0.268 299 G C 0.456 175.549 174.900 0.321 0.000 1.213 299 G CA -0.351 44.885 45.100 0.227 0.000 0.926 299 G HN 0.363 nan 8.290 nan 0.000 0.523 300 E N -0.167 120.167 120.200 0.224 0.000 2.033 300 E HA -0.082 4.269 4.350 0.002 0.000 0.189 300 E C 1.869 178.588 176.600 0.199 0.000 0.979 300 E CA 1.091 57.623 56.400 0.221 0.000 0.802 300 E CB -0.036 29.738 29.700 0.124 0.000 0.763 300 E HN 0.556 nan 8.360 nan 0.000 0.449 301 D N 0.584 121.070 120.400 0.144 0.000 2.248 301 D HA -0.275 4.366 4.640 0.002 0.000 0.189 301 D C 1.655 177.994 176.300 0.066 0.000 1.011 301 D CA 1.643 55.698 54.000 0.092 0.000 0.868 301 D CB -0.408 40.445 40.800 0.088 0.000 0.931 301 D HN 0.222 nan 8.370 nan 0.000 0.449 302 Y N -0.808 119.477 120.300 -0.025 0.000 2.128 302 Y HA -0.212 4.339 4.550 0.002 0.000 0.284 302 Y C 1.704 177.401 175.900 -0.338 0.000 1.154 302 Y CA 1.484 59.478 58.100 -0.177 0.000 1.149 302 Y CB -0.322 38.051 38.460 -0.146 0.000 0.976 302 Y HN 0.071 nan 8.280 nan 0.000 0.505 303 W N -0.070 121.192 121.300 -0.064 0.000 2.800 303 W HA 0.010 4.671 4.660 0.002 0.000 0.249 303 W C 1.816 178.244 176.519 -0.151 0.000 1.294 303 W CA 0.500 57.721 57.345 -0.207 0.000 1.402 303 W CB -0.079 29.263 29.460 -0.197 0.000 1.126 303 W HN 0.089 nan 8.180 nan 0.000 0.652 304 L N -0.346 120.896 121.223 0.031 0.000 2.127 304 L HA -0.013 4.328 4.340 0.002 0.000 0.203 304 L C 2.554 179.377 176.870 -0.078 0.000 1.080 304 L CA 0.964 55.813 54.840 0.015 0.000 0.768 304 L CB -0.662 41.412 42.059 0.026 0.000 0.924 304 L HN -0.134 nan 8.230 nan 0.000 0.444 305 R N -0.163 120.243 120.500 -0.157 0.000 2.081 305 R HA -0.210 4.131 4.340 0.002 0.000 0.235 305 R C 2.247 178.375 176.300 -0.286 0.000 1.131 305 R CA 1.309 57.289 56.100 -0.200 0.000 0.960 305 R CB -0.279 29.883 30.300 -0.229 0.000 0.856 305 R HN 0.245 nan 8.270 nan 0.000 0.436 306 Q N 0.261 119.783 119.800 -0.465 0.000 2.050 306 Q HA -0.099 4.243 4.340 0.002 0.000 0.202 306 Q C 1.909 177.570 176.000 -0.565 0.000 0.980 306 Q CA 2.083 57.514 55.803 -0.621 0.000 0.840 306 Q CB -0.288 27.942 28.738 -0.847 0.000 0.898 306 Q HN 0.210 nan 8.270 nan 0.000 0.424 307 T N 0.118 114.517 114.554 -0.259 0.000 2.720 307 T HA -0.191 4.160 4.350 0.002 0.000 0.268 307 T C 1.673 176.326 174.700 -0.078 0.000 1.037 307 T CA 1.448 63.473 62.100 -0.125 0.000 1.144 307 T CB -0.530 68.371 68.868 0.055 0.000 0.864 307 T HN 0.450 nan 8.240 nan 0.000 0.444 308 A N 0.915 123.692 122.820 -0.072 0.000 1.930 308 A HA -0.070 4.251 4.320 0.002 0.000 0.217 308 A C 2.557 180.138 177.584 -0.004 0.000 1.175 308 A CA 1.827 53.848 52.037 -0.026 0.000 0.627 308 A CB -1.088 17.892 19.000 -0.034 0.000 0.815 308 A HN 0.445 nan 8.150 nan 0.000 0.443 309 T N -0.601 113.927 114.554 -0.043 0.000 2.746 309 T HA -0.075 4.276 4.350 0.002 0.000 0.267 309 T C 1.580 176.413 174.700 0.223 0.000 1.039 309 T CA 1.312 63.439 62.100 0.044 0.000 1.142 309 T CB -0.443 68.429 68.868 0.006 0.000 0.866 309 T HN 0.524 nan 8.240 nan 0.000 0.444 310 F N 0.830 120.765 119.950 -0.024 0.000 2.051 310 F HA -0.054 4.474 4.527 0.002 0.000 0.296 310 F C 2.394 178.179 175.800 -0.024 0.000 1.122 310 F CA 0.622 58.606 58.000 -0.027 0.000 1.201 310 F CB -0.378 38.583 39.000 -0.066 0.000 0.978 310 F HN 0.071 nan 8.300 nan 0.000 0.472 311 I N 0.064 120.743 120.570 0.181 0.000 2.236 311 I HA -0.309 3.862 4.170 0.002 0.000 0.249 311 I C 2.448 178.605 176.117 0.067 0.000 1.102 311 I CA 1.184 62.539 61.300 0.092 0.000 1.365 311 I CB -0.414 37.622 38.000 0.059 0.000 1.051 311 I HN 0.185 nan 8.210 nan 0.000 0.420 312 E N 0.351 120.593 120.200 0.069 0.000 2.106 312 E HA -0.196 4.155 4.350 0.002 0.000 0.192 312 E C 2.157 178.780 176.600 0.039 0.000 0.984 312 E CA 0.979 57.406 56.400 0.045 0.000 0.806 312 E CB -0.117 29.606 29.700 0.038 0.000 0.750 312 E HN 0.419 nan 8.360 nan 0.000 0.458 313 Q N -0.165 119.668 119.800 0.054 0.000 2.124 313 Q HA -0.049 4.292 4.340 0.002 0.000 0.202 313 Q C 1.990 177.990 176.000 -0.000 0.000 0.977 313 Q CA 1.269 57.084 55.803 0.019 0.000 0.850 313 Q CB -0.278 28.468 28.738 0.014 0.000 0.901 313 Q HN 0.241 nan 8.270 nan 0.000 0.429 314 A N 0.906 123.735 122.820 0.015 0.000 1.972 314 A HA -0.173 4.148 4.320 0.002 0.000 0.219 314 A C 2.006 179.603 177.584 0.021 0.000 1.169 314 A CA 1.367 53.414 52.037 0.018 0.000 0.635 314 A CB -0.231 18.784 19.000 0.026 0.000 0.810 314 A HN 0.262 nan 8.150 nan 0.000 0.446 315 K N -0.469 119.942 120.400 0.018 0.000 2.155 315 K HA 0.003 4.324 4.320 0.002 0.000 0.203 315 K C 1.652 178.252 176.600 -0.000 0.000 1.052 315 K CA 1.134 57.429 56.287 0.015 0.000 0.948 315 K CB -0.157 32.352 32.500 0.016 0.000 0.728 315 K HN 0.316 nan 8.250 nan 0.000 0.448 316 V N 1.495 121.401 119.914 -0.013 0.000 2.667 316 V HA -0.153 3.969 4.120 0.002 0.000 0.252 316 V C 1.834 177.884 176.094 -0.074 0.000 1.065 316 V CA 1.341 63.620 62.300 -0.036 0.000 1.083 316 V CB -0.324 31.475 31.823 -0.040 0.000 0.692 316 V HN 0.256 nan 8.190 nan 0.000 0.468 317 L N -0.799 120.378 121.223 -0.076 0.000 2.554 317 L HA 0.109 4.450 4.340 0.002 0.000 0.226 317 L C 0.815 177.632 176.870 -0.087 0.000 1.137 317 L CA 0.680 55.421 54.840 -0.165 0.000 0.863 317 L CB -0.101 41.913 42.059 -0.074 0.000 0.985 317 L HN 0.379 nan 8.230 nan 0.000 0.451 318 Q N -0.009 119.791 119.800 0.001 0.000 2.394 318 Q HA 0.247 4.588 4.340 0.002 0.000 0.273 318 Q C -0.552 175.463 176.000 0.024 0.000 1.089 318 Q CA -0.687 55.148 55.803 0.054 0.000 0.812 318 Q CB 2.128 30.910 28.738 0.073 0.000 1.353 318 Q HN 0.145 nan 8.270 nan 0.000 0.438 319 E N 2.694 122.915 120.200 0.034 0.000 2.417 319 E HA 0.144 4.495 4.350 0.002 0.000 0.261 319 E C -2.072 174.540 176.600 0.020 0.000 1.000 319 E CA -1.367 55.046 56.400 0.022 0.000 0.919 319 E CB 0.014 29.731 29.700 0.027 0.000 0.955 319 E HN 0.172 nan 8.360 nan 0.000 0.455 320 P HA 0.128 nan 4.420 nan 0.000 0.276 320 P C -2.260 175.048 177.300 0.013 0.000 1.235 320 P CA -1.714 61.395 63.100 0.014 0.000 0.772 320 P CB 0.756 32.463 31.700 0.012 0.000 0.871 321 P HA 0.062 nan 4.420 nan 0.000 0.301 321 P C 1.370 178.675 177.300 0.008 0.000 1.560 321 P CA 0.112 63.218 63.100 0.011 0.000 0.784 321 P CB -0.347 31.359 31.700 0.011 0.000 1.715 322 L N -0.448 120.780 121.223 0.008 0.000 1.971 322 L HA -0.360 3.981 4.340 0.002 0.000 0.215 322 L C 1.287 178.159 176.870 0.003 0.000 1.072 322 L CA 1.910 56.753 54.840 0.005 0.000 0.758 322 L CB -0.120 41.943 42.059 0.006 0.000 0.889 322 L HN 0.086 nan 8.230 nan 0.000 0.433 323 Q N -2.377 117.425 119.800 0.004 0.000 3.595 323 Q HA -0.355 3.986 4.340 0.002 0.000 0.208 323 Q C 1.506 177.505 176.000 -0.001 0.000 2.563 323 Q CA 2.080 57.884 55.803 0.003 0.000 0.537 323 Q CB -1.968 26.772 28.738 0.003 0.000 0.475 323 Q HN 0.497 nan 8.270 nan 0.000 0.677 324 L N 2.595 123.815 121.223 -0.004 0.000 2.197 324 L HA -0.127 4.214 4.340 0.002 0.000 0.215 324 L C 0.813 177.677 176.870 -0.011 0.000 1.095 324 L CA 3.112 57.946 54.840 -0.010 0.000 0.764 324 L CB -0.664 41.386 42.059 -0.016 0.000 0.897 324 L HN 0.700 nan 8.230 nan 0.000 0.436 325 T N -4.040 110.510 114.554 -0.006 0.000 3.886 325 T HA -0.144 4.207 4.350 0.002 0.000 0.371 325 T C -1.671 173.022 174.700 -0.012 0.000 0.760 325 T CA 0.260 62.358 62.100 -0.003 0.000 1.966 325 T CB -2.924 65.945 68.868 0.002 0.000 1.793 325 T HN 0.360 nan 8.240 nan 0.000 0.798 326 P HA 0.492 nan 4.420 nan 0.000 0.275 326 P C 0.973 178.242 177.300 -0.051 0.000 1.276 326 P CA -0.448 62.614 63.100 -0.063 0.000 0.782 326 P CB 0.617 32.258 31.700 -0.099 0.000 0.851 327 M N 2.723 122.304 119.600 -0.032 0.000 2.843 327 M HA 0.119 4.600 4.480 0.002 0.000 0.226 327 M C 0.044 176.381 176.300 0.060 0.000 1.314 327 M CA 1.582 56.903 55.300 0.035 0.000 1.352 327 M CB -0.173 32.450 32.600 0.038 0.000 0.896 327 M HN 0.255 nan 8.290 nan 0.000 0.704 328 Y N 0.000 120.301 120.300 0.002 0.000 2.660 328 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 328 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 328 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 328 Y HN 0.000 nan 8.280 nan 0.000 0.758