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 1w4a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.164 176.300 -0.227 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.141 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.196 0.000 1.302 2 I N -0.807 119.601 120.570 -0.269 0.000 2.566 2 I HA 0.675 4.845 4.170 0.000 0.000 0.303 2 I C -1.120 174.726 176.117 -0.452 0.000 0.983 2 I CA -0.501 60.666 61.300 -0.222 0.000 1.235 2 I CB 1.457 39.394 38.000 -0.105 0.000 1.386 2 I HN 0.576 nan 8.210 nan 0.000 0.494 3 H N 5.131 124.141 119.070 -0.100 0.000 2.690 3 H HA 0.578 5.134 4.556 0.001 0.000 0.368 3 H C -0.987 174.046 175.328 -0.493 0.000 1.150 3 H CA -0.642 55.238 56.048 -0.280 0.000 1.174 3 H CB 2.591 32.179 29.762 -0.289 0.000 1.684 3 H HN 0.498 nan 8.280 nan 0.000 0.538 4 L N 2.645 123.612 121.223 -0.426 0.000 2.325 4 L HA 0.448 4.789 4.340 0.000 0.000 0.278 4 L C -1.037 175.506 176.870 -0.546 0.000 1.023 4 L CA -0.788 53.833 54.840 -0.364 0.000 0.811 4 L CB 0.902 42.871 42.059 -0.151 0.000 1.249 4 L HN 0.457 nan 8.230 nan 0.000 0.431 5 Y N -0.350 120.006 120.300 0.093 0.000 2.588 5 Y HA 0.459 5.009 4.550 0.001 0.000 0.343 5 Y C -0.576 175.366 175.900 0.070 0.000 1.065 5 Y CA -1.400 56.765 58.100 0.108 0.000 1.038 5 Y CB 1.791 40.356 38.460 0.174 0.000 1.297 5 Y HN 0.639 nan 8.280 nan 0.000 0.467 6 D N -0.582 119.977 120.400 0.264 0.000 2.687 6 D HA 0.614 5.255 4.640 0.000 0.000 0.264 6 D C 0.661 177.070 176.300 0.182 0.000 1.091 6 D CA -0.557 53.536 54.000 0.155 0.000 1.123 6 D CB 0.812 41.675 40.800 0.104 0.000 1.407 6 D HN 0.557 nan 8.370 nan 0.000 0.591 7 A N -0.203 122.689 122.820 0.121 0.000 1.940 7 A HA -0.213 4.107 4.320 0.000 0.000 0.219 7 A C 1.790 179.466 177.584 0.153 0.000 1.176 7 A CA 1.649 53.766 52.037 0.134 0.000 0.631 7 A CB -0.770 18.277 19.000 0.078 0.000 0.814 7 A HN 0.539 nan 8.150 nan 0.000 0.446 8 K N 0.166 120.635 120.400 0.115 0.000 2.025 8 K HA -0.110 4.211 4.320 0.000 0.000 0.207 8 K C 2.445 179.104 176.600 0.099 0.000 1.049 8 K CA 1.652 57.991 56.287 0.087 0.000 0.933 8 K CB -0.245 32.295 32.500 0.066 0.000 0.714 8 K HN 0.648 nan 8.250 nan 0.000 0.438 9 S N 0.652 116.443 115.700 0.152 0.000 2.402 9 S HA -0.137 4.334 4.470 0.000 0.000 0.229 9 S C 1.910 176.616 174.600 0.176 0.000 1.021 9 S CA 0.608 58.919 58.200 0.186 0.000 0.974 9 S CB -0.471 62.889 63.200 0.267 0.000 0.800 9 S HN 0.281 nan 8.310 nan 0.000 0.484 10 F N 3.101 123.065 119.950 0.023 0.000 2.113 10 F HA 0.183 4.711 4.527 0.000 0.000 0.297 10 F C 2.541 178.258 175.800 -0.138 0.000 1.103 10 F CA 0.673 58.561 58.000 -0.187 0.000 1.248 10 F CB -0.992 37.911 39.000 -0.163 0.000 0.999 10 F HN 0.273 nan 8.300 nan 0.000 0.475 11 A N 0.338 123.102 122.820 -0.094 0.000 1.940 11 A HA -0.223 4.097 4.320 0.000 0.000 0.219 11 A C 2.278 179.738 177.584 -0.206 0.000 1.176 11 A CA 1.913 53.844 52.037 -0.176 0.000 0.631 11 A CB -0.719 18.259 19.000 -0.036 0.000 0.814 11 A HN 0.464 nan 8.150 nan 0.000 0.446 12 K N -0.998 119.328 120.400 -0.124 0.000 2.057 12 K HA -0.112 4.208 4.320 0.000 0.000 0.207 12 K C 1.939 178.453 176.600 -0.143 0.000 1.049 12 K CA 1.348 57.578 56.287 -0.095 0.000 0.931 12 K CB -0.363 32.121 32.500 -0.027 0.000 0.714 12 K HN 0.422 nan 8.250 nan 0.000 0.440 13 L N 1.457 122.548 121.223 -0.220 0.000 2.017 13 L HA -0.163 4.178 4.340 0.000 0.000 0.208 13 L C 2.156 178.843 176.870 -0.304 0.000 1.073 13 L CA 1.677 56.362 54.840 -0.259 0.000 0.745 13 L CB -0.282 41.550 42.059 -0.378 0.000 0.894 13 L HN 0.019 nan 8.230 nan 0.000 0.432 14 R N -0.019 120.197 120.500 -0.473 0.000 2.105 14 R HA -0.081 4.260 4.340 0.000 0.000 0.239 14 R C 2.193 178.399 176.300 -0.157 0.000 1.135 14 R CA 1.377 57.257 56.100 -0.368 0.000 0.967 14 R CB -1.198 28.802 30.300 -0.500 0.000 0.861 14 R HN 0.578 nan 8.270 nan 0.000 0.442 15 A N 0.781 123.510 122.820 -0.152 0.000 1.930 15 A HA -0.038 4.282 4.320 0.000 0.000 0.217 15 A C 2.344 179.934 177.584 0.009 0.000 1.175 15 A CA 1.700 53.698 52.037 -0.065 0.000 0.627 15 A CB -0.434 18.516 19.000 -0.084 0.000 0.815 15 A HN 0.346 nan 8.150 nan 0.000 0.443 16 A N -0.689 122.106 122.820 -0.041 0.000 1.897 16 A HA -0.143 4.177 4.320 0.000 0.000 0.215 16 A C 2.110 179.676 177.584 -0.030 0.000 1.181 16 A CA 1.512 53.530 52.037 -0.032 0.000 0.620 16 A CB -0.512 18.451 19.000 -0.062 0.000 0.821 16 A HN 0.625 nan 8.150 nan 0.000 0.443 17 Q N -1.836 117.933 119.800 -0.052 0.000 2.050 17 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 17 Q C 2.002 178.025 176.000 0.038 0.000 0.980 17 Q CA 1.862 57.632 55.803 -0.055 0.000 0.840 17 Q CB -0.417 28.272 28.738 -0.081 0.000 0.898 17 Q HN 0.805 nan 8.270 nan 0.000 0.424 18 Y N 0.878 121.174 120.300 -0.006 0.000 2.151 18 Y HA -0.313 4.238 4.550 0.000 0.000 0.284 18 Y C 2.228 178.240 175.900 0.187 0.000 1.166 18 Y CA 1.602 59.776 58.100 0.123 0.000 1.163 18 Y CB -0.271 38.225 38.460 0.061 0.000 0.974 18 Y HN 0.121 nan 8.280 nan 0.000 0.511 19 A N 0.119 123.077 122.820 0.229 0.000 1.930 19 A HA -0.050 4.270 4.320 0.000 0.000 0.217 19 A C 2.351 179.952 177.584 0.028 0.000 1.175 19 A CA 1.414 53.534 52.037 0.138 0.000 0.627 19 A CB -1.406 17.656 19.000 0.103 0.000 0.815 19 A HN 0.575 nan 8.150 nan 0.000 0.443 20 A N -1.750 121.061 122.820 -0.014 0.000 2.076 20 A HA -0.021 4.300 4.320 0.000 0.000 0.220 20 A C 1.867 179.416 177.584 -0.059 0.000 1.160 20 A CA 1.722 53.712 52.037 -0.078 0.000 0.653 20 A CB -0.505 18.384 19.000 -0.186 0.000 0.801 20 A HN 0.743 nan 8.150 nan 0.000 0.455 21 F N -1.705 118.123 119.950 -0.204 0.000 2.480 21 F HA 0.164 4.691 4.527 0.000 0.000 0.280 21 F C 2.337 177.950 175.800 -0.312 0.000 1.002 21 F CA 0.938 58.763 58.000 -0.292 0.000 1.325 21 F CB -0.086 38.638 39.000 -0.460 0.000 1.134 21 F HN 0.253 nan 8.300 nan 0.000 0.646 22 H N -0.602 118.336 119.070 -0.220 0.000 2.395 22 H HA -0.014 4.542 4.556 0.000 0.000 0.299 22 H C 1.879 177.088 175.328 -0.200 0.000 1.070 22 H CA 2.165 58.053 56.048 -0.268 0.000 1.356 22 H CB -0.373 29.195 29.762 -0.324 0.000 1.401 22 H HN 0.398 nan 8.280 nan 0.000 0.524 23 T N -2.671 111.883 114.554 0.000 0.000 2.958 23 T HA 0.062 4.412 4.350 0.000 0.000 0.256 23 T C 0.483 175.170 174.700 -0.022 0.000 0.983 23 T CA -0.423 61.678 62.100 0.001 0.000 0.924 23 T CB 0.423 69.325 68.868 0.056 0.000 1.136 23 T HN -0.111 nan 8.240 nan 0.000 0.506 24 D N 2.708 123.088 120.400 -0.032 0.000 2.419 24 D HA 0.483 5.123 4.640 0.000 0.000 0.236 24 D C 0.366 176.653 176.300 -0.022 0.000 1.165 24 D CA 0.185 54.179 54.000 -0.009 0.000 0.882 24 D CB 0.726 41.533 40.800 0.011 0.000 1.201 24 D HN 0.559 nan 8.370 nan 0.000 0.443 25 A N 2.558 125.383 122.820 0.008 0.000 2.488 25 A HA 0.344 4.665 4.320 0.000 0.000 0.249 25 A C -2.140 175.453 177.584 0.015 0.000 1.083 25 A CA -1.030 51.011 52.037 0.006 0.000 0.768 25 A CB -0.171 18.842 19.000 0.022 0.000 1.017 25 A HN 0.304 nan 8.150 nan 0.000 0.496 26 P HA 0.188 nan 4.420 nan 0.000 0.261 26 P C 1.089 178.420 177.300 0.052 0.000 1.183 26 P CA 1.982 65.086 63.100 0.007 0.000 0.761 26 P CB 0.532 32.232 31.700 0.001 0.000 0.785 27 G N 2.793 111.645 108.800 0.087 0.000 2.184 27 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 27 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 27 G C 1.320 176.335 174.900 0.191 0.000 0.975 27 G CA 0.655 45.835 45.100 0.134 0.000 0.642 27 G HN 0.578 nan 8.290 nan 0.000 0.536 28 S N -1.189 114.611 115.700 0.166 0.000 2.402 28 S HA -0.105 4.366 4.470 0.000 0.000 0.229 28 S C 1.880 176.606 174.600 0.210 0.000 1.021 28 S CA 1.422 59.717 58.200 0.159 0.000 0.974 28 S CB -0.579 62.696 63.200 0.126 0.000 0.800 28 S HN 0.770 nan 8.310 nan 0.000 0.484 29 W N 1.257 122.612 121.300 0.092 0.000 2.358 29 W HA -0.149 4.512 4.660 0.000 0.000 0.303 29 W C 1.885 178.469 176.519 0.108 0.000 1.208 29 W CA 1.016 58.422 57.345 0.103 0.000 1.274 29 W CB -0.428 29.079 29.460 0.079 0.000 1.138 29 W HN 0.393 nan 8.180 nan 0.000 0.515 30 F N 2.287 122.250 119.950 0.021 0.000 2.126 30 F HA -0.263 4.265 4.527 0.001 0.000 0.299 30 F C 1.995 177.692 175.800 -0.173 0.000 1.096 30 F CA 2.461 60.408 58.000 -0.088 0.000 1.255 30 F CB -0.750 38.251 39.000 0.002 0.000 0.997 30 F HN -0.261 nan 8.300 nan 0.000 0.479 31 D N -1.007 119.381 120.400 -0.019 0.000 2.117 31 D HA -0.235 4.406 4.640 0.000 0.000 0.197 31 D C 2.286 178.429 176.300 -0.262 0.000 0.987 31 D CA 1.620 55.551 54.000 -0.115 0.000 0.829 31 D CB -0.804 40.010 40.800 0.023 0.000 0.961 31 D HN 0.500 nan 8.370 nan 0.000 0.460 32 H N 0.412 119.261 119.070 -0.368 0.000 2.353 32 H HA -0.115 4.441 4.556 0.000 0.000 0.300 32 H C 1.845 176.809 175.328 -0.606 0.000 1.090 32 H CA 2.240 58.003 56.048 -0.475 0.000 1.327 32 H CB 0.242 29.647 29.762 -0.595 0.000 1.383 32 H HN 0.218 nan 8.280 nan 0.000 0.508 33 T N -2.026 111.944 114.554 -0.974 0.000 2.951 33 T HA -0.043 4.307 4.350 0.000 0.000 0.268 33 T C 2.291 176.544 174.700 -0.745 0.000 1.073 33 T CA 1.117 62.652 62.100 -0.942 0.000 1.134 33 T CB -0.411 67.941 68.868 -0.861 0.000 0.884 33 T HN 0.146 nan 8.240 nan 0.000 0.479 34 S N 1.362 116.624 115.700 -0.730 0.000 2.382 34 S HA 0.067 4.538 4.470 0.000 0.000 0.228 34 S C 2.377 176.729 174.600 -0.413 0.000 1.027 34 S CA 1.110 58.957 58.200 -0.588 0.000 0.991 34 S CB -1.007 61.847 63.200 -0.577 0.000 0.823 34 S HN 0.781 nan 8.310 nan 0.000 0.469 35 G N 1.005 109.560 108.800 -0.409 0.000 2.408 35 G HA2 -0.123 3.837 3.960 0.000 0.000 0.217 35 G HA3 -0.123 3.837 3.960 0.000 0.000 0.217 35 G C 1.427 176.135 174.900 -0.319 0.000 1.150 35 G CA 0.869 45.785 45.100 -0.307 0.000 0.776 35 G HN 0.425 nan 8.290 nan 0.000 0.542 36 V N 0.910 120.551 119.914 -0.454 0.000 2.307 36 V HA -0.106 4.015 4.120 0.000 0.000 0.245 36 V C 2.904 178.837 176.094 -0.269 0.000 1.045 36 V CA 1.373 63.450 62.300 -0.373 0.000 1.024 36 V CB -0.464 31.072 31.823 -0.478 0.000 0.651 36 V HN 0.329 nan 8.190 nan 0.000 0.449 37 L N 0.568 121.610 121.223 -0.302 0.000 2.042 37 L HA -0.221 4.119 4.340 0.000 0.000 0.210 37 L C 2.726 179.509 176.870 -0.145 0.000 1.076 37 L CA 2.177 56.893 54.840 -0.206 0.000 0.749 37 L CB -0.755 41.169 42.059 -0.225 0.000 0.893 37 L HN 0.554 nan 8.230 nan 0.000 0.432 38 E N -0.402 119.700 120.200 -0.162 0.000 2.274 38 E HA -0.166 4.184 4.350 0.000 0.000 0.194 38 E C 1.882 178.427 176.600 -0.092 0.000 0.996 38 E CA 1.216 57.547 56.400 -0.116 0.000 0.840 38 E CB -0.244 29.384 29.700 -0.120 0.000 0.772 38 E HN 0.480 nan 8.360 nan 0.000 0.491 39 S N 0.515 116.153 115.700 -0.104 0.000 2.593 39 S HA 0.113 4.584 4.470 0.000 0.000 0.217 39 S C 0.754 175.320 174.600 -0.057 0.000 0.966 39 S CA -0.534 57.620 58.200 -0.077 0.000 0.914 39 S CB 0.054 63.203 63.200 -0.085 0.000 0.776 39 S HN 0.060 nan 8.310 nan 0.000 0.523 40 V N 2.499 122.378 119.914 -0.057 0.000 2.881 40 V HA 0.194 4.314 4.120 0.000 0.000 0.303 40 V C 0.482 176.567 176.094 -0.015 0.000 1.070 40 V CA -0.591 61.690 62.300 -0.032 0.000 1.074 40 V CB 1.125 32.929 31.823 -0.031 0.000 1.012 40 V HN 0.532 nan 8.190 nan 0.000 0.482 41 E N 2.800 123.002 120.200 0.003 0.000 2.413 41 E HA 0.045 4.395 4.350 0.000 0.000 0.263 41 E C -0.515 176.096 176.600 0.019 0.000 1.015 41 E CA -0.259 56.150 56.400 0.014 0.000 0.916 41 E CB 0.318 30.038 29.700 0.033 0.000 0.947 41 E HN 0.573 nan 8.360 nan 0.000 0.440 42 D N 1.174 121.584 120.400 0.017 0.000 2.449 42 D HA 0.040 4.681 4.640 0.000 0.000 0.236 42 D C 1.209 177.534 176.300 0.042 0.000 1.149 42 D CA 1.177 55.188 54.000 0.019 0.000 0.878 42 D CB 1.054 41.861 40.800 0.012 0.000 1.198 42 D HN 0.774 nan 8.370 nan 0.000 0.446 43 G N 1.846 110.670 108.800 0.039 0.000 2.205 43 G HA2 -0.286 3.674 3.960 0.000 0.000 0.261 43 G HA3 -0.286 3.674 3.960 0.000 0.000 0.261 43 G C 0.541 175.487 174.900 0.076 0.000 0.980 43 G CA 0.547 45.689 45.100 0.070 0.000 0.632 43 G HN 0.567 nan 8.290 nan 0.000 0.533 44 T N 3.402 117.981 114.554 0.042 0.000 2.814 44 T HA 0.468 4.818 4.350 0.000 0.000 0.297 44 T C -2.157 172.464 174.700 -0.132 0.000 0.956 44 T CA -0.428 61.662 62.100 -0.015 0.000 1.123 44 T CB 1.599 70.478 68.868 0.019 0.000 0.902 44 T HN 0.102 nan 8.240 nan 0.000 0.528 45 P HA 0.121 nan 4.420 nan 0.000 0.271 45 P C 0.688 177.918 177.300 -0.116 0.000 1.220 45 P CA -0.242 62.687 63.100 -0.285 0.000 0.768 45 P CB 0.603 32.009 31.700 -0.490 0.000 0.848 46 V N 1.582 121.484 119.914 -0.021 0.000 3.562 46 V HA 0.436 4.556 4.120 0.000 0.000 0.270 46 V C -0.021 176.157 176.094 0.139 0.000 1.418 46 V CA 0.209 62.570 62.300 0.101 0.000 1.033 46 V CB 0.027 31.953 31.823 0.173 0.000 0.820 46 V HN 0.288 nan 8.190 nan 0.000 0.441 47 L N 1.370 122.585 121.223 -0.013 0.000 2.526 47 L HA 0.929 5.270 4.340 0.000 0.000 0.263 47 L C -0.787 176.016 176.870 -0.112 0.000 0.943 47 L CA -0.185 54.532 54.840 -0.205 0.000 0.859 47 L CB 1.774 43.554 42.059 -0.465 0.000 1.313 47 L HN 0.279 nan 8.230 nan 0.000 0.406 48 A N 5.607 128.320 122.820 -0.179 0.000 2.343 48 A HA 0.853 5.173 4.320 0.000 0.000 0.316 48 A C -1.359 176.170 177.584 -0.092 0.000 1.104 48 A CA -0.438 51.539 52.037 -0.100 0.000 0.768 48 A CB 1.167 20.085 19.000 -0.136 0.000 1.213 48 A HN 0.823 nan 8.150 nan 0.000 0.456 49 I N 1.707 122.272 120.570 -0.009 0.000 2.619 49 I HA 0.638 4.808 4.170 0.000 0.000 0.292 49 I C 0.512 176.664 176.117 0.057 0.000 1.100 49 I CA -0.591 60.698 61.300 -0.018 0.000 1.043 49 I CB 1.962 39.916 38.000 -0.077 0.000 1.239 49 I HN 0.770 nan 8.210 nan 0.000 0.420 50 G N 6.243 115.095 108.800 0.085 0.000 2.406 50 G HA2 0.464 4.424 3.960 0.000 0.000 0.251 50 G HA3 0.464 4.424 3.960 0.000 0.000 0.251 50 G C -0.165 174.891 174.900 0.261 0.000 1.271 50 G CA -0.287 44.909 45.100 0.160 0.000 0.859 50 G HN 0.615 nan 8.290 nan 0.000 0.540 51 V N 0.813 120.898 119.914 0.285 0.000 3.234 51 V HA 0.470 4.590 4.120 0.000 0.000 0.317 51 V C 1.528 177.839 176.094 0.361 0.000 1.081 51 V CA -0.323 62.209 62.300 0.385 0.000 1.037 51 V CB 1.349 33.374 31.823 0.336 0.000 1.148 51 V HN 0.857 nan 8.190 nan 0.000 0.453 52 E N 1.109 121.534 120.200 0.374 0.000 2.108 52 E HA -0.289 4.061 4.350 0.000 0.000 0.203 52 E C 2.107 178.708 176.600 0.002 0.000 1.022 52 E CA 2.668 59.089 56.400 0.034 0.000 0.823 52 E CB -0.221 29.536 29.700 0.096 0.000 0.744 52 E HN 1.026 nan 8.360 nan 0.000 0.456 53 S N -1.702 114.031 115.700 0.056 0.000 2.399 53 S HA -0.049 4.421 4.470 0.000 0.000 0.231 53 S C 1.709 176.317 174.600 0.013 0.000 1.022 53 S CA 1.290 59.496 58.200 0.010 0.000 0.983 53 S CB 0.152 63.339 63.200 -0.021 0.000 0.803 53 S HN 0.609 nan 8.310 nan 0.000 0.480 54 G N 0.364 109.198 108.800 0.056 0.000 2.296 54 G HA2 -0.118 3.842 3.960 0.000 0.000 0.188 54 G HA3 -0.118 3.842 3.960 0.000 0.000 0.188 54 G C -0.379 174.568 174.900 0.078 0.000 1.000 54 G CA -0.023 45.117 45.100 0.066 0.000 0.672 54 G HN 0.507 nan 8.290 nan 0.000 0.483 55 D N 0.958 121.398 120.400 0.067 0.000 2.371 55 D HA 0.639 5.280 4.640 0.000 0.000 0.242 55 D C 0.689 177.110 176.300 0.202 0.000 1.218 55 D CA 1.055 55.111 54.000 0.093 0.000 0.945 55 D CB 1.234 42.011 40.800 -0.038 0.000 1.137 55 D HN 0.784 nan 8.370 nan 0.000 0.464 56 A N 0.350 123.311 122.820 0.234 0.000 2.374 56 A HA 0.705 5.025 4.320 0.000 0.000 0.317 56 A C -0.283 177.373 177.584 0.121 0.000 1.094 56 A CA -0.777 51.359 52.037 0.164 0.000 0.765 56 A CB 0.818 19.867 19.000 0.081 0.000 1.268 56 A HN 0.538 nan 8.150 nan 0.000 0.438 57 I N -0.754 119.814 120.570 -0.002 0.000 2.750 57 I HA 0.875 5.045 4.170 0.000 0.000 0.308 57 I C -0.958 174.997 176.117 -0.269 0.000 1.016 57 I CA -1.065 60.096 61.300 -0.233 0.000 1.098 57 I CB 1.884 39.691 38.000 -0.322 0.000 1.279 57 I HN 0.269 nan 8.210 nan 0.000 0.454 58 V N 3.548 123.175 119.914 -0.478 0.000 2.769 58 V HA 0.565 4.686 4.120 0.000 0.000 0.312 58 V C -0.781 174.917 176.094 -0.658 0.000 1.061 58 V CA -0.403 61.660 62.300 -0.396 0.000 0.931 58 V CB 1.714 33.373 31.823 -0.274 0.000 1.010 58 V HN 0.599 nan 8.190 nan 0.000 0.433 59 F N 1.513 121.365 119.950 -0.165 0.000 2.577 59 F HA 0.627 5.155 4.527 0.000 0.000 0.318 59 F C 0.077 175.808 175.800 -0.114 0.000 1.065 59 F CA -0.943 56.977 58.000 -0.133 0.000 0.929 59 F CB 1.685 40.608 39.000 -0.128 0.000 1.237 59 F HN 0.684 nan 8.300 nan 0.000 0.468 60 D N 0.054 120.510 120.400 0.093 0.000 2.529 60 D HA 0.200 4.841 4.640 0.000 0.000 0.273 60 D C 0.786 177.126 176.300 0.065 0.000 1.197 60 D CA -0.771 53.250 54.000 0.036 0.000 1.070 60 D CB 0.494 41.297 40.800 0.004 0.000 1.134 60 D HN 0.628 nan 8.370 nan 0.000 0.590 61 K N -0.493 119.927 120.400 0.033 0.000 2.360 61 K HA -0.173 4.147 4.320 0.000 0.000 0.201 61 K C 0.239 176.845 176.600 0.010 0.000 1.046 61 K CA 1.295 57.595 56.287 0.021 0.000 0.940 61 K CB -0.635 31.857 32.500 -0.013 0.000 0.748 61 K HN 0.349 nan 8.250 nan 0.000 0.465 62 N N 0.461 119.173 118.700 0.019 0.000 2.251 62 N HA 0.231 4.972 4.740 0.000 0.000 0.217 62 N C -0.525 175.002 175.510 0.029 0.000 1.124 62 N CA 0.362 53.418 53.050 0.010 0.000 0.843 62 N CB 1.087 39.578 38.487 0.007 0.000 1.024 62 N HN 0.355 nan 8.380 nan 0.000 0.501 63 A N 0.167 123.020 122.820 0.055 0.000 2.925 63 A HA -0.196 4.124 4.320 0.000 0.000 0.265 63 A C -0.214 177.498 177.584 0.214 0.000 1.419 63 A CA 0.750 52.830 52.037 0.072 0.000 0.807 63 A CB -1.389 17.589 19.000 -0.036 0.000 1.043 63 A HN 0.252 nan 8.150 nan 0.000 0.600 64 Q N -0.082 119.835 119.800 0.195 0.000 2.293 64 Q HA 0.451 4.792 4.340 0.000 0.000 0.261 64 Q C 0.381 176.409 176.000 0.047 0.000 0.960 64 Q CA -0.458 55.422 55.803 0.128 0.000 0.882 64 Q CB 1.217 29.980 28.738 0.041 0.000 1.275 64 Q HN 0.620 nan 8.270 nan 0.000 0.445 65 R N 1.656 122.084 120.500 -0.119 0.000 2.623 65 R HA 0.264 4.604 4.340 0.000 0.000 0.271 65 R C -0.002 176.129 176.300 -0.282 0.000 1.043 65 R CA 0.132 55.956 56.100 -0.460 0.000 1.083 65 R CB 0.437 30.427 30.300 -0.517 0.000 0.974 65 R HN 0.495 nan 8.270 nan 0.000 0.436 66 I N 3.438 123.816 120.570 -0.319 0.000 2.339 66 I HA 0.049 4.219 4.170 0.000 0.000 0.290 66 I C 1.306 177.305 176.117 -0.197 0.000 0.994 66 I CA -0.325 60.860 61.300 -0.191 0.000 1.191 66 I CB 1.812 39.705 38.000 -0.178 0.000 1.343 66 I HN 0.520 nan 8.210 nan 0.000 0.458 67 V N 2.886 122.724 119.914 -0.128 0.000 2.949 67 V HA 0.485 4.606 4.120 0.000 0.000 0.245 67 V C 0.746 176.812 176.094 -0.046 0.000 1.086 67 V CA 0.379 62.609 62.300 -0.117 0.000 1.097 67 V CB 0.057 31.822 31.823 -0.096 0.000 0.762 67 V HN 0.665 nan 8.190 nan 0.000 0.470 68 A N -0.518 122.302 122.820 0.000 0.000 2.381 68 A HA 0.799 5.119 4.320 0.000 0.000 0.299 68 A C -1.624 176.034 177.584 0.122 0.000 1.049 68 A CA -0.481 51.582 52.037 0.043 0.000 0.715 68 A CB 1.481 20.493 19.000 0.019 0.000 1.222 68 A HN 0.642 nan 8.150 nan 0.000 0.428 69 Y N 1.860 122.141 120.300 -0.032 0.000 2.313 69 Y HA 0.421 4.971 4.550 0.000 0.000 0.320 69 Y C -0.455 175.436 175.900 -0.016 0.000 1.171 69 Y CA -0.400 57.684 58.100 -0.026 0.000 1.093 69 Y CB 1.368 39.807 38.460 -0.034 0.000 1.224 69 Y HN 0.702 nan 8.280 nan 0.000 0.421 70 K N 3.904 124.161 120.400 -0.238 0.000 2.237 70 K HA 0.096 4.416 4.320 0.000 0.000 0.270 70 K C -0.123 176.369 176.600 -0.181 0.000 1.015 70 K CA -0.510 55.680 56.287 -0.161 0.000 0.949 70 K CB 0.697 33.105 32.500 -0.153 0.000 0.976 70 K HN 0.737 nan 8.250 nan 0.000 0.472 71 E N 2.299 122.472 120.200 -0.045 0.000 2.892 71 E HA -0.203 4.147 4.350 0.000 0.000 0.273 71 E C -0.671 175.913 176.600 -0.027 0.000 0.921 71 E CA 1.094 57.496 56.400 0.004 0.000 0.968 71 E CB 0.428 30.133 29.700 0.008 0.000 0.941 71 E HN 0.185 nan 8.360 nan 0.000 0.492 72 K N 2.644 123.077 120.400 0.055 0.000 2.606 72 K HA 0.198 4.518 4.320 0.000 0.000 0.259 72 K C -1.710 174.949 176.600 0.098 0.000 1.001 72 K CA -0.485 55.836 56.287 0.057 0.000 0.881 72 K CB 1.682 34.220 32.500 0.064 0.000 1.288 72 K HN 0.444 nan 8.250 nan 0.000 0.452 73 S N 1.088 116.826 115.700 0.064 0.000 2.651 73 S HA 0.699 5.169 4.470 0.000 0.000 0.291 73 S C -0.728 173.908 174.600 0.061 0.000 1.141 73 S CA -0.668 57.571 58.200 0.064 0.000 1.027 73 S CB 1.901 65.130 63.200 0.047 0.000 1.043 73 S HN 0.302 nan 8.310 nan 0.000 0.530 74 V N 2.239 122.190 119.914 0.062 0.000 2.567 74 V HA 0.356 4.477 4.120 0.000 0.000 0.298 74 V C -0.385 175.737 176.094 0.047 0.000 1.047 74 V CA -0.847 61.486 62.300 0.055 0.000 0.880 74 V CB 1.749 33.612 31.823 0.066 0.000 1.009 74 V HN 0.816 nan 8.190 nan 0.000 0.429 75 K N 3.895 124.317 120.400 0.036 0.000 2.297 75 K HA 0.733 5.053 4.320 0.000 0.000 0.286 75 K C 0.394 177.010 176.600 0.026 0.000 1.053 75 K CA 0.013 56.317 56.287 0.028 0.000 0.940 75 K CB 1.280 33.792 32.500 0.020 0.000 1.019 75 K HN 0.853 nan 8.250 nan 0.000 0.475 76 A N 3.411 126.244 122.820 0.022 0.000 2.336 76 A HA 0.118 4.438 4.320 0.000 0.000 0.278 76 A C 1.055 178.643 177.584 0.006 0.000 1.371 76 A CA -0.062 51.986 52.037 0.017 0.000 0.842 76 A CB 0.162 19.168 19.000 0.010 0.000 1.363 76 A HN 1.007 nan 8.150 nan 0.000 0.517 77 E N -0.627 119.572 120.200 -0.001 0.000 2.028 77 E HA -0.180 4.170 4.350 0.000 0.000 0.190 77 E C 0.898 177.482 176.600 -0.027 0.000 0.984 77 E CA 1.193 57.589 56.400 -0.007 0.000 0.800 77 E CB -0.142 29.558 29.700 0.001 0.000 0.758 77 E HN 0.755 nan 8.360 nan 0.000 0.448 78 D N -0.939 119.428 120.400 -0.056 0.000 2.390 78 D HA -0.036 4.604 4.640 0.000 0.000 0.235 78 D C 1.157 177.433 176.300 -0.040 0.000 1.040 78 D CA 0.954 54.914 54.000 -0.066 0.000 0.923 78 D CB -0.056 40.679 40.800 -0.109 0.000 0.886 78 D HN 0.395 nan 8.370 nan 0.000 0.532 79 G N -0.025 108.760 108.800 -0.024 0.000 2.176 79 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 79 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 79 G C 0.452 175.347 174.900 -0.008 0.000 0.979 79 G CA 0.500 45.593 45.100 -0.012 0.000 0.641 79 G HN 0.844 nan 8.290 nan 0.000 0.530 80 S N -0.953 114.739 115.700 -0.014 0.000 2.600 80 S HA 0.674 5.144 4.470 0.000 0.000 0.265 80 S C 0.084 174.690 174.600 0.010 0.000 1.325 80 S CA 0.024 58.220 58.200 -0.006 0.000 1.002 80 S CB 2.430 65.620 63.200 -0.017 0.000 0.921 80 S HN 1.116 nan 8.310 nan 0.000 0.554 81 V N 1.344 121.270 119.914 0.020 0.000 2.588 81 V HA 0.613 4.733 4.120 0.000 0.000 0.304 81 V C -0.042 176.084 176.094 0.053 0.000 1.042 81 V CA -0.704 61.616 62.300 0.034 0.000 0.877 81 V CB 1.785 33.627 31.823 0.032 0.000 0.996 81 V HN 1.011 nan 8.190 nan 0.000 0.425 82 S N 3.830 119.572 115.700 0.071 0.000 2.451 82 S HA 0.783 5.254 4.470 0.000 0.000 0.301 82 S C -0.877 173.783 174.600 0.099 0.000 1.116 82 S CA -0.417 57.847 58.200 0.106 0.000 1.093 82 S CB 1.270 64.549 63.200 0.132 0.000 1.017 82 S HN 0.517 nan 8.310 nan 0.000 0.482 83 V N 5.424 125.402 119.914 0.106 0.000 2.531 83 V HA 0.582 4.702 4.120 0.000 0.000 0.301 83 V C -0.666 175.485 176.094 0.095 0.000 1.034 83 V CA -0.685 61.672 62.300 0.095 0.000 0.865 83 V CB 1.782 33.651 31.823 0.078 0.000 0.995 83 V HN 0.735 nan 8.190 nan 0.000 0.424 84 V N 4.444 124.428 119.914 0.118 0.000 2.604 84 V HA 0.659 4.779 4.120 0.000 0.000 0.305 84 V C -0.473 175.744 176.094 0.205 0.000 1.043 84 V CA -0.431 61.931 62.300 0.103 0.000 0.888 84 V CB 1.772 33.608 31.823 0.021 0.000 0.995 84 V HN 0.954 nan 8.190 nan 0.000 0.429 85 Q N 2.929 122.819 119.800 0.151 0.000 2.295 85 Q HA 0.649 4.989 4.340 0.000 0.000 0.268 85 Q C -2.328 173.748 176.000 0.127 0.000 1.010 85 Q CA -0.388 55.528 55.803 0.188 0.000 0.856 85 Q CB 2.671 31.475 28.738 0.111 0.000 1.349 85 Q HN 0.569 nan 8.270 nan 0.000 0.412 86 V N 2.971 122.978 119.914 0.155 0.000 2.540 86 V HA 0.574 4.694 4.120 0.000 0.000 0.302 86 V C -0.710 175.429 176.094 0.075 0.000 1.035 86 V CA -0.583 61.764 62.300 0.079 0.000 0.873 86 V CB 1.815 33.657 31.823 0.033 0.000 0.992 86 V HN 0.784 nan 8.190 nan 0.000 0.428 87 E N 2.869 123.109 120.200 0.067 0.000 2.278 87 E HA 0.411 4.761 4.350 0.000 0.000 0.272 87 E C -0.549 176.103 176.600 0.087 0.000 0.890 87 E CA -0.671 55.768 56.400 0.065 0.000 0.770 87 E CB 1.227 30.966 29.700 0.065 0.000 1.212 87 E HN 0.784 nan 8.360 nan 0.000 0.415 88 N N 2.401 121.137 118.700 0.060 0.000 2.721 88 N HA -0.264 4.476 4.740 0.000 0.000 0.249 88 N C 0.545 176.097 175.510 0.070 0.000 1.072 88 N CA 1.396 54.492 53.050 0.077 0.000 0.710 88 N CB -1.019 37.540 38.487 0.120 0.000 0.993 88 N HN 0.916 nan 8.380 nan 0.000 0.547 89 G N -2.998 105.759 108.800 -0.072 0.000 2.205 89 G HA2 -0.317 3.643 3.960 0.000 0.000 0.261 89 G HA3 -0.317 3.643 3.960 0.000 0.000 0.261 89 G C -0.019 174.520 174.900 -0.601 0.000 0.980 89 G CA 0.393 45.292 45.100 -0.336 0.000 0.632 89 G HN 0.406 nan 8.290 nan 0.000 0.533 90 F N -0.043 119.879 119.950 -0.047 0.000 2.563 90 F HA 0.687 5.215 4.527 0.000 0.000 0.316 90 F C 0.606 176.385 175.800 -0.035 0.000 1.076 90 F CA -1.054 56.920 58.000 -0.043 0.000 0.921 90 F CB 1.733 40.720 39.000 -0.021 0.000 1.209 90 F HN 0.093 nan 8.300 nan 0.000 0.462 91 M N 3.207 122.890 119.600 0.138 0.000 2.269 91 M HA 0.060 4.540 4.480 0.000 0.000 0.350 91 M C 0.621 176.978 176.300 0.095 0.000 1.429 91 M CA 0.198 55.539 55.300 0.069 0.000 1.063 91 M CB 0.800 33.420 32.600 0.032 0.000 1.841 91 M HN 0.711 nan 8.290 nan 0.000 0.455 92 K N 3.400 123.845 120.400 0.075 0.000 2.287 92 K HA 0.222 4.543 4.320 0.000 0.000 0.199 92 K C -0.366 176.269 176.600 0.057 0.000 1.061 92 K CA 1.246 57.574 56.287 0.067 0.000 0.976 92 K CB 0.701 33.240 32.500 0.064 0.000 0.898 92 K HN 0.795 nan 8.250 nan 0.000 0.492 93 Q N -0.865 118.970 119.800 0.058 0.000 2.331 93 Q HA 0.573 4.914 4.340 0.000 0.000 0.272 93 Q C -0.837 175.191 176.000 0.048 0.000 1.062 93 Q CA -0.512 55.326 55.803 0.058 0.000 0.806 93 Q CB 2.387 31.163 28.738 0.064 0.000 1.312 93 Q HN 0.356 nan 8.270 nan 0.000 0.431 94 G N 1.308 110.142 108.800 0.057 0.000 2.339 94 G HA2 0.064 4.024 3.960 0.000 0.000 0.275 94 G HA3 0.064 4.024 3.960 0.000 0.000 0.275 94 G C -1.772 173.181 174.900 0.088 0.000 1.323 94 G CA -0.724 44.396 45.100 0.033 0.000 0.927 94 G HN 0.771 nan 8.290 nan 0.000 0.486 95 H N -0.665 118.425 119.070 0.033 0.000 2.977 95 H HA 0.721 5.277 4.556 0.000 0.000 0.350 95 H C -0.504 174.837 175.328 0.021 0.000 1.238 95 H CA -0.923 55.146 56.048 0.034 0.000 1.124 95 H CB 1.218 31.005 29.762 0.041 0.000 1.866 95 H HN 0.672 nan 8.280 nan 0.000 0.550 96 R N 0.111 120.707 120.500 0.160 0.000 2.531 96 R HA 0.478 4.819 4.340 0.000 0.000 0.273 96 R C 0.313 176.693 176.300 0.133 0.000 1.070 96 R CA 0.451 56.588 56.100 0.062 0.000 1.112 96 R CB 0.894 31.234 30.300 0.066 0.000 1.049 96 R HN 1.009 nan 8.270 nan 0.000 0.508 97 G N 1.133 109.908 108.800 -0.040 0.000 2.447 97 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 97 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 97 G C -1.489 173.303 174.900 -0.180 0.000 1.261 97 G CA -0.902 44.151 45.100 -0.079 0.000 1.000 97 G HN 0.570 nan 8.290 nan 0.000 0.515 98 W N 0.524 121.888 121.300 0.105 0.000 2.253 98 W HA 0.544 5.204 4.660 0.000 0.000 0.322 98 W C 1.574 178.139 176.519 0.077 0.000 1.342 98 W CA -0.452 56.932 57.345 0.066 0.000 1.218 98 W CB 0.534 30.039 29.460 0.076 0.000 1.205 98 W HN 0.404 nan 8.180 nan 0.000 0.551 99 L N 4.764 126.104 121.223 0.195 0.000 2.592 99 L HA 0.125 4.466 4.340 0.000 0.000 0.227 99 L C 0.344 177.294 176.870 0.133 0.000 1.127 99 L CA -0.093 54.779 54.840 0.054 0.000 0.884 99 L CB -0.790 41.214 42.059 -0.093 0.000 1.065 99 L HN 0.279 nan 8.230 nan 0.000 0.457 100 V N -4.990 115.041 119.914 0.196 0.000 3.040 100 V HA 0.480 4.600 4.120 0.000 0.000 0.312 100 V C -0.979 175.189 176.094 0.122 0.000 1.115 100 V CA -1.075 61.298 62.300 0.123 0.000 0.998 100 V CB 2.383 34.244 31.823 0.063 0.000 1.042 100 V HN -0.084 nan 8.190 nan 0.000 0.433 101 D N 1.685 122.132 120.400 0.078 0.000 2.352 101 D HA 0.371 5.011 4.640 0.000 0.000 0.245 101 D C 0.750 177.056 176.300 0.010 0.000 1.224 101 D CA 0.072 54.117 54.000 0.075 0.000 0.879 101 D CB 0.751 41.604 40.800 0.088 0.000 1.057 101 D HN 0.611 nan 8.370 nan 0.000 0.491 102 L N 2.503 123.714 121.223 -0.020 0.000 2.416 102 L HA 0.063 4.403 4.340 0.000 0.000 0.216 102 L C 2.075 179.027 176.870 0.137 0.000 1.098 102 L CA 0.743 55.518 54.840 -0.108 0.000 0.840 102 L CB -0.191 41.678 42.059 -0.316 0.000 0.981 102 L HN 0.481 nan 8.230 nan 0.000 0.462 103 T N -3.839 110.855 114.554 0.233 0.000 3.045 103 T HA 0.417 4.767 4.350 0.000 0.000 0.239 103 T C 1.333 176.191 174.700 0.263 0.000 1.008 103 T CA 0.545 62.859 62.100 0.358 0.000 1.143 103 T CB 0.472 69.485 68.868 0.243 0.000 0.894 103 T HN 0.365 nan 8.240 nan 0.000 0.451 104 G N 1.748 110.667 108.800 0.197 0.000 2.514 104 G HA2 -0.301 3.659 3.960 0.000 0.000 0.265 104 G HA3 -0.301 3.659 3.960 0.000 0.000 0.265 104 G C 0.519 175.523 174.900 0.173 0.000 1.150 104 G CA 0.329 45.535 45.100 0.178 0.000 0.959 104 G HN 0.462 nan 8.290 nan 0.000 0.556 105 E N -0.163 120.108 120.200 0.119 0.000 2.358 105 E HA 0.097 4.447 4.350 0.000 0.000 0.195 105 E C 1.171 177.714 176.600 -0.094 0.000 1.010 105 E CA 0.186 56.581 56.400 -0.007 0.000 0.856 105 E CB 0.077 29.802 29.700 0.041 0.000 0.795 105 E HN 0.276 nan 8.360 nan 0.000 0.504 106 L N 2.241 123.457 121.223 -0.011 0.000 2.395 106 L HA 0.098 4.438 4.340 0.000 0.000 0.268 106 L C -0.280 176.534 176.870 -0.093 0.000 1.223 106 L CA -0.203 54.597 54.840 -0.067 0.000 1.093 106 L CB -0.054 41.967 42.059 -0.064 0.000 1.349 106 L HN -0.219 nan 8.230 nan 0.000 0.427 107 V N 0.882 120.735 119.914 -0.102 0.000 3.166 107 V HA 0.942 5.063 4.120 0.000 0.000 0.317 107 V C 0.950 176.999 176.094 -0.075 0.000 1.136 107 V CA -0.348 61.915 62.300 -0.061 0.000 1.035 107 V CB 1.056 32.878 31.823 -0.002 0.000 1.110 107 V HN 0.778 nan 8.190 nan 0.000 0.450 108 G N -0.369 108.406 108.800 -0.041 0.000 2.198 108 G HA2 -0.188 3.772 3.960 0.000 0.000 0.257 108 G HA3 -0.188 3.772 3.960 0.000 0.000 0.257 108 G C 0.099 174.948 174.900 -0.084 0.000 1.042 108 G CA 0.223 45.297 45.100 -0.043 0.000 0.791 108 G HN 1.129 nan 8.290 nan 0.000 0.502 109 C N -0.410 118.815 119.300 -0.125 0.000 2.407 109 C HA 0.846 5.307 4.460 0.000 0.000 0.366 109 C C 0.938 175.855 174.990 -0.121 0.000 1.213 109 C CA -0.228 58.694 59.018 -0.161 0.000 2.011 109 C CB 2.036 29.597 27.740 -0.299 0.000 2.306 109 C HN 0.497 nan 8.230 nan 0.000 0.527 110 S N 1.699 117.342 115.700 -0.095 0.000 2.112 110 S HA 0.274 4.745 4.470 0.000 0.000 0.151 110 S C -2.759 171.869 174.600 0.047 0.000 1.723 110 S CA -0.397 57.788 58.200 -0.025 0.000 1.263 110 S CB 0.153 63.314 63.200 -0.065 0.000 1.194 110 S HN 0.579 nan 8.310 nan 0.000 0.419 111 P HA -0.053 nan 4.420 nan 0.000 0.260 111 P C 0.202 177.546 177.300 0.073 0.000 1.172 111 P CA 0.067 63.138 63.100 -0.048 0.000 0.760 111 P CB 0.359 31.969 31.700 -0.151 0.000 0.773 112 V N 5.720 125.633 119.914 -0.003 0.000 2.509 112 V HA -0.075 4.046 4.120 0.000 0.000 0.297 112 V C 1.225 177.343 176.094 0.039 0.000 1.014 112 V CA 0.760 63.010 62.300 -0.083 0.000 1.127 112 V CB 0.614 32.261 31.823 -0.294 0.000 0.925 112 V HN 0.427 nan 8.190 nan 0.000 0.480 113 V N 6.308 126.269 119.914 0.078 0.000 3.307 113 V HA 0.649 4.769 4.120 0.000 0.000 0.253 113 V C 0.751 176.876 176.094 0.052 0.000 1.149 113 V CA 1.205 63.556 62.300 0.085 0.000 1.112 113 V CB 0.221 32.094 31.823 0.084 0.000 0.777 113 V HN 1.361 nan 8.190 nan 0.000 0.464 114 A N -0.330 122.535 122.820 0.076 0.000 2.544 114 A HA 0.671 4.991 4.320 0.000 0.000 0.291 114 A C -1.200 176.478 177.584 0.156 0.000 1.055 114 A CA -0.389 51.698 52.037 0.084 0.000 0.651 114 A CB 1.134 20.162 19.000 0.047 0.000 1.296 114 A HN 0.246 nan 8.150 nan 0.000 0.431 115 E N -0.117 120.177 120.200 0.158 0.000 2.256 115 E HA 0.708 5.058 4.350 0.000 0.000 0.268 115 E C -1.924 174.847 176.600 0.287 0.000 0.877 115 E CA -0.417 56.093 56.400 0.182 0.000 0.757 115 E CB 1.479 31.206 29.700 0.045 0.000 1.183 115 E HN 0.981 nan 8.360 nan 0.000 0.418 116 F N 3.042 123.101 119.950 0.181 0.000 2.615 116 F HA 0.482 5.009 4.527 0.000 0.000 0.312 116 F C 0.529 176.413 175.800 0.141 0.000 1.119 116 F CA 0.231 58.308 58.000 0.128 0.000 0.979 116 F CB 1.968 41.014 39.000 0.076 0.000 1.266 116 F HN 0.619 nan 8.300 nan 0.000 0.444 117 G N 2.829 111.151 108.800 -0.796 0.000 2.258 117 G HA2 0.106 4.066 3.960 0.000 0.000 0.274 117 G HA3 0.106 4.066 3.960 0.000 0.000 0.274 117 G C 1.162 175.836 174.900 -0.377 0.000 1.021 117 G CA 1.084 45.836 45.100 -0.581 0.000 0.798 117 G HN 2.415 nan 8.290 nan 0.000 0.507 118 G N -1.974 106.627 108.800 -0.331 0.000 2.157 118 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 118 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 118 G C 0.052 174.608 174.900 -0.572 0.000 0.979 118 G CA 0.727 45.579 45.100 -0.414 0.000 0.650 118 G HN 1.368 nan 8.290 nan 0.000 0.529 119 H N -0.141 118.840 119.070 -0.148 0.000 2.538 119 H HA 0.494 5.050 4.556 0.000 0.000 0.353 119 H C 0.353 175.542 175.328 -0.231 0.000 1.109 119 H CA -0.673 55.189 56.048 -0.311 0.000 1.192 119 H CB 1.205 30.523 29.762 -0.739 0.000 1.555 119 H HN 0.229 nan 8.280 nan 0.000 0.518 120 R N 2.020 122.424 120.500 -0.160 0.000 2.357 120 R HA 0.290 4.631 4.340 0.000 0.000 0.296 120 R C -0.812 175.351 176.300 -0.228 0.000 1.052 120 R CA -0.356 55.621 56.100 -0.204 0.000 0.988 120 R CB 0.779 30.771 30.300 -0.512 0.000 1.025 120 R HN 0.466 nan 8.270 nan 0.000 0.469 121 Y N 0.215 120.551 120.300 0.060 0.000 2.409 121 Y HA 0.437 4.987 4.550 0.000 0.000 0.339 121 Y C 0.336 176.338 175.900 0.170 0.000 1.033 121 Y CA -0.762 57.434 58.100 0.160 0.000 1.094 121 Y CB 2.021 40.543 38.460 0.103 0.000 1.210 121 Y HN 0.620 nan 8.280 nan 0.000 0.456 122 A N 1.782 124.830 122.820 0.380 0.000 2.316 122 A HA 0.589 4.910 4.320 0.000 0.000 0.284 122 A C 0.145 177.843 177.584 0.189 0.000 1.115 122 A CA -0.483 51.737 52.037 0.306 0.000 0.812 122 A CB 0.126 19.261 19.000 0.226 0.000 1.064 122 A HN 0.789 nan 8.150 nan 0.000 0.489 123 S N 0.939 116.732 115.700 0.155 0.000 2.641 123 S HA 0.797 5.267 4.470 0.000 0.000 0.261 123 S C 0.727 175.393 174.600 0.109 0.000 1.257 123 S CA 0.171 58.450 58.200 0.131 0.000 0.983 123 S CB 0.654 63.953 63.200 0.166 0.000 0.990 123 S HN 2.674 nan 8.310 nan 0.000 0.572 124 G N -0.188 108.676 108.800 0.107 0.000 2.384 124 G HA2 0.103 4.063 3.960 0.000 0.000 0.204 124 G HA3 0.103 4.063 3.960 0.000 0.000 0.204 124 G C -0.776 174.163 174.900 0.066 0.000 1.237 124 G CA -0.255 44.899 45.100 0.089 0.000 1.060 124 G HN 1.252 nan 8.290 nan 0.000 0.514 125 M N 0.620 120.250 119.600 0.050 0.000 2.157 125 M HA 0.698 5.178 4.480 0.000 0.000 0.354 125 M C -0.526 175.791 176.300 0.028 0.000 1.170 125 M CA -0.484 54.836 55.300 0.034 0.000 1.060 125 M CB 1.603 34.220 32.600 0.029 0.000 1.615 125 M HN 0.723 nan 8.290 nan 0.000 0.460 126 V N 7.275 127.200 119.914 0.019 0.000 2.409 126 V HA 0.481 4.602 4.120 0.000 0.000 0.291 126 V C -0.217 175.881 176.094 0.007 0.000 1.020 126 V CA -0.605 61.703 62.300 0.014 0.000 0.848 126 V CB 1.340 33.165 31.823 0.003 0.000 0.990 126 V HN 0.810 nan 8.190 nan 0.000 0.430 127 I N 4.996 125.577 120.570 0.018 0.000 2.336 127 I HA 0.392 4.563 4.170 0.000 0.000 0.292 127 I C -0.474 175.661 176.117 0.031 0.000 0.991 127 I CA -0.640 60.677 61.300 0.028 0.000 1.227 127 I CB 1.996 40.021 38.000 0.042 0.000 1.366 127 I HN 0.284 nan 8.210 nan 0.000 0.466 128 V N 6.109 126.038 119.914 0.025 0.000 2.350 128 V HA 0.457 4.578 4.120 0.000 0.000 0.276 128 V C 0.133 176.301 176.094 0.123 0.000 1.028 128 V CA -0.018 62.305 62.300 0.037 0.000 0.860 128 V CB 1.317 33.090 31.823 -0.083 0.000 0.990 128 V HN 0.870 nan 8.190 nan 0.000 0.453 129 T N 2.852 117.527 114.554 0.202 0.000 2.618 129 T HA 0.881 5.231 4.350 0.000 0.000 0.293 129 T C -0.339 174.477 174.700 0.194 0.000 1.093 129 T CA 0.349 62.557 62.100 0.180 0.000 1.061 129 T CB 1.727 70.660 68.868 0.107 0.000 1.498 129 T HN 1.570 nan 8.240 nan 0.000 0.494 130 G N 0.850 109.709 108.800 0.098 0.000 2.355 130 G HA2 0.257 4.217 3.960 0.000 0.000 0.619 130 G HA3 0.257 4.217 3.960 0.000 0.000 0.619 130 G C -1.756 173.144 174.900 -0.000 0.000 1.337 130 G CA -0.642 44.472 45.100 0.025 0.000 0.993 130 G HN 0.733 nan 8.290 nan 0.000 0.599 131 K N -0.580 119.796 120.400 -0.041 0.000 2.280 131 K HA 0.824 5.145 4.320 0.000 0.000 0.234 131 K C 0.527 177.082 176.600 -0.075 0.000 1.028 131 K CA 0.191 56.456 56.287 -0.037 0.000 0.882 131 K CB 1.851 34.334 32.500 -0.028 0.000 1.194 131 K HN 2.308 nan 8.250 nan 0.000 0.458 132 G N 0.525 109.292 108.800 -0.055 0.000 2.483 132 G HA2 -0.198 3.762 3.960 0.000 0.000 0.521 132 G HA3 -0.198 3.762 3.960 0.000 0.000 0.521 132 G C -0.245 174.624 174.900 -0.052 0.000 1.278 132 G CA -0.598 44.459 45.100 -0.070 0.000 0.965 132 G HN 0.580 nan 8.290 nan 0.000 0.504 133 N N 0.046 118.715 118.700 -0.052 0.000 2.446 133 N HA 0.069 4.809 4.740 0.000 0.000 0.179 133 N C 1.132 176.654 175.510 0.020 0.000 1.054 133 N CA 1.007 54.050 53.050 -0.012 0.000 0.905 133 N CB 0.048 38.533 38.487 -0.004 0.000 0.973 133 N HN 0.523 nan 8.380 nan 0.000 0.448 134 S N 0.450 116.117 115.700 -0.055 0.000 2.516 134 S HA 0.262 4.732 4.470 0.000 0.000 0.282 134 S C 0.831 175.565 174.600 0.223 0.000 1.286 134 S CA -0.586 57.622 58.200 0.013 0.000 1.066 134 S CB 0.801 63.730 63.200 -0.451 0.000 0.884 134 S HN 0.272 nan 8.310 nan 0.000 0.491 135 G N 2.534 111.568 108.800 0.391 0.000 2.355 135 G HA2 0.229 4.189 3.960 0.000 0.000 0.276 135 G HA3 0.229 4.189 3.960 0.000 0.000 0.276 135 G C 0.551 175.706 174.900 0.424 0.000 1.198 135 G CA -0.656 44.663 45.100 0.367 0.000 0.876 135 G HN 0.723 nan 8.290 nan 0.000 0.478 136 K N 1.549 122.146 120.400 0.329 0.000 2.076 136 K HA -0.056 4.264 4.320 0.000 0.000 0.204 136 K C 2.641 179.293 176.600 0.086 0.000 1.051 136 K CA 1.322 57.733 56.287 0.206 0.000 0.949 136 K CB -0.082 32.538 32.500 0.199 0.000 0.726 136 K HN 0.454 nan 8.250 nan 0.000 0.443 137 T N 1.825 116.462 114.554 0.138 0.000 2.684 137 T HA -0.079 4.272 4.350 0.000 0.000 0.267 137 T C -1.074 173.739 174.700 0.188 0.000 1.036 137 T CA 1.309 63.510 62.100 0.169 0.000 1.148 137 T CB -0.772 68.210 68.868 0.191 0.000 0.863 137 T HN 0.090 nan 8.240 nan 0.000 0.436 138 P HA -0.003 nan 4.420 nan 0.000 0.218 138 P C 1.667 178.953 177.300 -0.023 0.000 1.149 138 P CA 0.471 63.652 63.100 0.135 0.000 0.817 138 P CB -0.105 31.743 31.700 0.247 0.000 0.785 139 L N 0.497 121.639 121.223 -0.135 0.000 2.027 139 L HA -0.098 4.243 4.340 0.000 0.000 0.206 139 L C 2.142 178.792 176.870 -0.366 0.000 1.074 139 L CA 2.160 56.761 54.840 -0.398 0.000 0.745 139 L CB -1.292 40.262 42.059 -0.842 0.000 0.898 139 L HN -0.055 nan 8.230 nan 0.000 0.433 140 V N -2.579 117.164 119.914 -0.284 0.000 2.392 140 V HA -0.274 3.846 4.120 0.000 0.000 0.249 140 V C 2.523 178.362 176.094 -0.425 0.000 1.059 140 V CA 1.645 63.749 62.300 -0.327 0.000 1.051 140 V CB -1.262 30.407 31.823 -0.258 0.000 0.658 140 V HN 0.474 nan 8.190 nan 0.000 0.455 141 H N 0.778 119.708 119.070 -0.234 0.000 2.395 141 H HA 0.167 4.723 4.556 0.001 0.000 0.299 141 H C 2.497 177.579 175.328 -0.410 0.000 1.070 141 H CA 1.760 57.640 56.048 -0.279 0.000 1.356 141 H CB -0.054 29.685 29.762 -0.039 0.000 1.401 141 H HN 0.591 nan 8.280 nan 0.000 0.524 142 A N 0.995 123.683 122.820 -0.220 0.000 1.929 142 A HA -0.062 4.258 4.320 0.000 0.000 0.216 142 A C 2.592 179.913 177.584 -0.438 0.000 1.176 142 A CA 0.591 52.462 52.037 -0.277 0.000 0.628 142 A CB -0.680 18.176 19.000 -0.239 0.000 0.816 142 A HN 0.282 nan 8.150 nan 0.000 0.444 143 L N -0.738 120.196 121.223 -0.482 0.000 2.093 143 L HA -0.103 4.237 4.340 0.000 0.000 0.208 143 L C 2.680 179.187 176.870 -0.604 0.000 1.085 143 L CA 1.271 55.781 54.840 -0.550 0.000 0.755 143 L CB -0.692 41.080 42.059 -0.478 0.000 0.904 143 L HN 0.502 nan 8.230 nan 0.000 0.435 144 G N -0.876 107.502 108.800 -0.704 0.000 2.418 144 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 144 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 144 G C 1.492 175.889 174.900 -0.838 0.000 1.158 144 G CA 0.495 45.052 45.100 -0.905 0.000 0.771 144 G HN 0.291 nan 8.290 nan 0.000 0.545 145 E N 1.050 120.781 120.200 -0.781 0.000 2.072 145 E HA -0.006 4.344 4.350 0.000 0.000 0.190 145 E C 2.813 179.226 176.600 -0.312 0.000 0.982 145 E CA 1.055 57.275 56.400 -0.300 0.000 0.803 145 E CB -0.309 29.316 29.700 -0.124 0.000 0.755 145 E HN 0.275 nan 8.360 nan 0.000 0.453 146 A N 1.288 123.790 122.820 -0.531 0.000 1.873 146 A HA -0.103 4.217 4.320 0.000 0.000 0.215 146 A C 2.411 179.635 177.584 -0.601 0.000 1.186 146 A CA 1.198 52.740 52.037 -0.824 0.000 0.616 146 A CB -0.650 17.363 19.000 -1.644 0.000 0.823 146 A HN 0.297 nan 8.150 nan 0.000 0.442 147 L N -0.792 120.118 121.223 -0.522 0.000 2.313 147 L HA -0.010 4.330 4.340 0.000 0.000 0.214 147 L C 2.695 179.452 176.870 -0.188 0.000 1.119 147 L CA 0.662 55.306 54.840 -0.326 0.000 0.809 147 L CB -0.758 41.096 42.059 -0.343 0.000 0.933 147 L HN 0.484 nan 8.230 nan 0.000 0.449 148 G N -0.207 108.488 108.800 -0.174 0.000 2.418 148 G HA2 0.087 4.047 3.960 0.000 0.000 0.217 148 G HA3 0.087 4.047 3.960 0.000 0.000 0.217 148 G C 1.289 176.159 174.900 -0.049 0.000 1.158 148 G CA 0.887 45.943 45.100 -0.073 0.000 0.771 148 G HN 0.514 nan 8.290 nan 0.000 0.545 149 G N 0.490 109.260 108.800 -0.051 0.000 2.675 149 G HA2 -0.403 3.558 3.960 0.000 0.000 0.312 149 G HA3 -0.403 3.558 3.960 0.000 0.000 0.312 149 G C 1.258 176.167 174.900 0.015 0.000 1.186 149 G CA 1.007 46.107 45.100 -0.001 0.000 0.965 149 G HN 0.535 nan 8.290 nan 0.000 0.548 150 K N 1.460 121.870 120.400 0.016 0.000 2.305 150 K HA 0.134 4.455 4.320 0.000 0.000 0.199 150 K C 0.178 176.788 176.600 0.016 0.000 1.047 150 K CA 0.851 57.150 56.287 0.019 0.000 0.976 150 K CB 0.062 32.573 32.500 0.020 0.000 0.765 150 K HN 0.492 nan 8.250 nan 0.000 0.474 151 D N 1.277 121.683 120.400 0.009 0.000 2.229 151 D HA 0.149 4.790 4.640 0.000 0.000 0.249 151 D C -0.304 176.009 176.300 0.023 0.000 1.027 151 D CA -0.279 53.729 54.000 0.013 0.000 0.923 151 D CB 1.376 42.175 40.800 -0.001 0.000 1.174 151 D HN -0.129 nan 8.370 nan 0.000 0.443 152 K N 0.647 121.055 120.400 0.014 0.000 2.202 152 K HA 0.186 4.507 4.320 0.000 0.000 0.264 152 K C -0.271 176.320 176.600 -0.016 0.000 1.010 152 K CA -0.427 55.846 56.287 -0.023 0.000 0.940 152 K CB 0.583 33.026 32.500 -0.095 0.000 0.983 152 K HN 0.407 nan 8.250 nan 0.000 0.475 153 Y N -0.897 119.332 120.300 -0.118 0.000 2.403 153 Y HA 0.623 5.173 4.550 0.000 0.000 0.323 153 Y C -0.415 175.359 175.900 -0.209 0.000 1.226 153 Y CA -1.437 56.569 58.100 -0.156 0.000 1.235 153 Y CB 0.835 39.205 38.460 -0.150 0.000 1.248 153 Y HN 0.483 nan 8.280 nan 0.000 0.489 154 A N 1.681 124.402 122.820 -0.166 0.000 2.306 154 A HA 0.685 5.006 4.320 0.000 0.000 0.314 154 A C -0.598 176.929 177.584 -0.095 0.000 1.164 154 A CA -0.648 51.210 52.037 -0.298 0.000 0.822 154 A CB 0.337 19.101 19.000 -0.394 0.000 1.130 154 A HN 0.812 nan 8.150 nan 0.000 0.496 155 T N 1.936 116.414 114.554 -0.126 0.000 2.786 155 T HA 0.487 4.838 4.350 0.000 0.000 0.283 155 T C -0.619 174.059 174.700 -0.036 0.000 0.992 155 T CA -0.269 61.817 62.100 -0.023 0.000 0.954 155 T CB 1.084 69.978 68.868 0.042 0.000 0.934 155 T HN 0.406 nan 8.240 nan 0.000 0.440 156 V N 4.888 124.803 119.914 0.003 0.000 2.370 156 V HA 0.475 4.596 4.120 0.000 0.000 0.283 156 V C 0.258 176.405 176.094 0.088 0.000 1.023 156 V CA -0.814 61.510 62.300 0.040 0.000 0.857 156 V CB 1.241 33.099 31.823 0.059 0.000 0.985 156 V HN 0.697 nan 8.190 nan 0.000 0.443 157 R N 3.887 124.390 120.500 0.006 0.000 2.460 157 R HA 0.702 5.043 4.340 0.000 0.000 0.303 157 R C -1.369 174.999 176.300 0.114 0.000 0.968 157 R CA -0.462 55.556 56.100 -0.137 0.000 0.889 157 R CB 1.922 31.761 30.300 -0.768 0.000 1.123 157 R HN 0.599 nan 8.270 nan 0.000 0.455 158 F N 0.099 120.089 119.950 0.067 0.000 2.650 158 F HA 0.368 4.895 4.527 0.001 0.000 0.310 158 F C 0.274 176.130 175.800 0.094 0.000 1.112 158 F CA -0.286 57.711 58.000 -0.005 0.000 0.986 158 F CB 1.974 40.654 39.000 -0.533 0.000 1.285 158 F HN 0.693 nan 8.300 nan 0.000 0.440 159 G N 3.504 111.817 108.800 -0.812 0.000 2.356 159 G HA2 -0.168 3.792 3.960 0.000 0.000 0.296 159 G HA3 -0.168 3.792 3.960 0.000 0.000 0.296 159 G C -0.549 174.138 174.900 -0.354 0.000 1.022 159 G CA 0.457 45.122 45.100 -0.725 0.000 0.961 159 G HN 0.565 nan 8.290 nan 0.000 0.510 160 E N -0.409 119.583 120.200 -0.347 0.000 2.266 160 E HA 0.362 4.712 4.350 0.000 0.000 0.268 160 E C -2.309 174.000 176.600 -0.484 0.000 0.879 160 E CA -2.034 54.045 56.400 -0.535 0.000 0.762 160 E CB 2.344 31.447 29.700 -0.996 0.000 1.199 160 E HN 0.077 nan 8.360 nan 0.000 0.422 161 P HA 0.212 nan 4.420 nan 0.000 0.228 161 P C -0.434 176.745 177.300 -0.202 0.000 1.748 161 P CA 0.185 63.161 63.100 -0.206 0.000 0.909 161 P CB -0.029 31.586 31.700 -0.142 0.000 1.882 162 L N -0.205 120.849 121.223 -0.281 0.000 2.301 162 L HA 0.436 4.777 4.340 0.000 0.000 0.264 162 L C 0.832 177.719 176.870 0.029 0.000 1.016 162 L CA -1.185 53.560 54.840 -0.159 0.000 0.821 162 L CB 1.893 43.790 42.059 -0.270 0.000 1.346 162 L HN -0.036 nan 8.230 nan 0.000 0.429 163 S N -0.249 115.500 115.700 0.083 0.000 2.560 163 S HA 0.313 4.783 4.470 0.000 0.000 0.284 163 S C 1.046 175.755 174.600 0.182 0.000 1.327 163 S CA 0.148 58.412 58.200 0.107 0.000 1.055 163 S CB 0.889 64.126 63.200 0.063 0.000 0.868 163 S HN 1.139 nan 8.310 nan 0.000 0.506 164 G N 1.264 110.140 108.800 0.126 0.000 2.166 164 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 164 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 164 G C -0.187 174.777 174.900 0.107 0.000 0.986 164 G CA 0.527 45.683 45.100 0.095 0.000 0.683 164 G HN 0.852 nan 8.290 nan 0.000 0.527 165 Y N 0.742 121.050 120.300 0.013 0.000 2.365 165 Y HA 0.389 4.939 4.550 0.000 0.000 0.340 165 Y C 0.885 176.801 175.900 0.026 0.000 1.016 165 Y CA -0.367 57.744 58.100 0.018 0.000 1.196 165 Y CB 0.748 39.198 38.460 -0.018 0.000 1.167 165 Y HN 0.323 nan 8.280 nan 0.000 0.509 166 N N 1.107 119.905 118.700 0.162 0.000 2.479 166 N HA 0.017 4.758 4.740 0.000 0.000 0.257 166 N C 0.458 176.090 175.510 0.203 0.000 1.232 166 N CA 0.482 53.645 53.050 0.187 0.000 0.920 166 N CB 0.812 39.426 38.487 0.212 0.000 1.105 166 N HN 0.666 nan 8.380 nan 0.000 0.444 167 T N -1.733 112.913 114.554 0.153 0.000 3.111 167 T HA 0.157 4.507 4.350 0.000 0.000 0.284 167 T C -0.262 174.606 174.700 0.281 0.000 0.983 167 T CA -0.550 61.553 62.100 0.006 0.000 0.900 167 T CB -0.218 68.604 68.868 -0.077 0.000 1.132 167 T HN 0.456 nan 8.240 nan 0.000 0.531 168 D N 0.807 121.441 120.400 0.390 0.000 2.317 168 D HA 0.233 4.873 4.640 0.000 0.000 0.234 168 D C 0.382 176.952 176.300 0.451 0.000 1.112 168 D CA -0.754 53.466 54.000 0.366 0.000 0.840 168 D CB 1.015 41.952 40.800 0.229 0.000 1.078 168 D HN 0.088 nan 8.370 nan 0.000 0.486 169 F N 4.826 124.967 119.950 0.318 0.000 2.161 169 F HA -0.236 4.291 4.527 0.000 0.000 0.300 169 F C 1.582 177.463 175.800 0.134 0.000 1.089 169 F CA 1.408 59.509 58.000 0.168 0.000 1.282 169 F CB 0.158 39.269 39.000 0.185 0.000 1.010 169 F HN 0.356 nan 8.300 nan 0.000 0.485 170 N N -0.062 118.788 118.700 0.249 0.000 2.331 170 N HA -0.109 4.631 4.740 0.000 0.000 0.180 170 N C 1.975 177.499 175.510 0.024 0.000 1.019 170 N CA 1.291 54.421 53.050 0.133 0.000 0.881 170 N CB -0.516 38.095 38.487 0.206 0.000 0.972 170 N HN 0.239 nan 8.380 nan 0.000 0.435 171 V N 0.708 120.658 119.914 0.061 0.000 2.379 171 V HA -0.143 3.977 4.120 0.000 0.000 0.245 171 V C 1.929 178.013 176.094 -0.017 0.000 1.044 171 V CA 0.927 63.255 62.300 0.047 0.000 1.036 171 V CB -0.598 31.286 31.823 0.101 0.000 0.664 171 V HN 0.145 nan 8.190 nan 0.000 0.453 172 F N 1.889 121.664 119.950 -0.293 0.000 2.065 172 F HA -0.226 4.302 4.527 0.001 0.000 0.298 172 F C 2.319 177.816 175.800 -0.505 0.000 1.112 172 F CA 2.349 60.042 58.000 -0.512 0.000 1.212 172 F CB -0.684 37.642 39.000 -1.123 0.000 0.975 172 F HN 0.115 nan 8.300 nan 0.000 0.476 173 V N -1.664 117.828 119.914 -0.703 0.000 2.515 173 V HA -0.215 3.905 4.120 0.000 0.000 0.250 173 V C 2.249 178.104 176.094 -0.398 0.000 1.058 173 V CA 2.180 64.083 62.300 -0.663 0.000 1.064 173 V CB -1.050 30.483 31.823 -0.483 0.000 0.675 173 V HN 0.489 nan 8.190 nan 0.000 0.461 174 D N 0.697 120.966 120.400 -0.219 0.000 2.117 174 D HA -0.222 4.418 4.640 0.000 0.000 0.198 174 D C 1.738 177.887 176.300 -0.251 0.000 0.982 174 D CA 1.798 55.738 54.000 -0.100 0.000 0.828 174 D CB -0.058 40.772 40.800 0.051 0.000 0.967 174 D HN 0.490 nan 8.370 nan 0.000 0.464 175 D N 0.363 120.625 120.400 -0.230 0.000 2.117 175 D HA -0.101 4.539 4.640 0.000 0.000 0.197 175 D C 2.302 178.425 176.300 -0.295 0.000 0.987 175 D CA 0.502 54.377 54.000 -0.208 0.000 0.829 175 D CB -0.266 40.456 40.800 -0.129 0.000 0.961 175 D HN 0.373 nan 8.370 nan 0.000 0.460 176 I N 1.141 121.441 120.570 -0.449 0.000 2.179 176 I HA -0.253 3.917 4.170 0.000 0.000 0.242 176 I C 2.486 178.378 176.117 -0.375 0.000 1.088 176 I CA 1.063 62.099 61.300 -0.440 0.000 1.357 176 I CB -0.195 37.429 38.000 -0.626 0.000 1.051 176 I HN -0.082 nan 8.210 nan 0.000 0.409 177 A N 0.873 123.396 122.820 -0.494 0.000 1.883 177 A HA -0.289 4.031 4.320 0.000 0.000 0.217 177 A C 2.426 179.698 177.584 -0.520 0.000 1.186 177 A CA 2.188 53.853 52.037 -0.620 0.000 0.624 177 A CB -0.760 17.581 19.000 -1.098 0.000 0.822 177 A HN 0.413 nan 8.150 nan 0.000 0.444 178 R N -0.346 119.860 120.500 -0.490 0.000 2.096 178 R HA -0.090 4.250 4.340 0.000 0.000 0.235 178 R C 2.212 178.453 176.300 -0.098 0.000 1.127 178 R CA 1.593 57.529 56.100 -0.273 0.000 0.968 178 R CB -0.450 29.739 30.300 -0.185 0.000 0.861 178 R HN 0.423 nan 8.270 nan 0.000 0.440 179 A N 1.051 123.821 122.820 -0.084 0.000 1.858 179 A HA -0.147 4.173 4.320 0.000 0.000 0.216 179 A C 2.248 179.894 177.584 0.103 0.000 1.190 179 A CA 1.651 53.719 52.037 0.052 0.000 0.617 179 A CB -0.466 18.517 19.000 -0.028 0.000 0.827 179 A HN 0.394 nan 8.150 nan 0.000 0.443 180 M N -0.752 118.868 119.600 0.034 0.000 2.296 180 M HA -0.032 4.448 4.480 0.000 0.000 0.265 180 M C 1.892 178.330 176.300 0.230 0.000 1.064 180 M CA 1.043 56.434 55.300 0.152 0.000 1.109 180 M CB -0.394 32.284 32.600 0.131 0.000 1.396 180 M HN 0.335 nan 8.290 nan 0.000 0.430 181 L N -0.509 120.783 121.223 0.115 0.000 2.291 181 L HA -0.155 4.186 4.340 0.000 0.000 0.214 181 L C 1.860 178.747 176.870 0.029 0.000 1.120 181 L CA 1.064 55.973 54.840 0.116 0.000 0.799 181 L CB -0.131 41.938 42.059 0.015 0.000 0.925 181 L HN 0.394 nan 8.230 nan 0.000 0.446 182 Q N -2.249 117.551 119.800 0.000 0.000 2.185 182 Q HA 0.229 4.570 4.340 0.000 0.000 0.234 182 Q C -0.436 175.272 176.000 -0.486 0.000 0.819 182 Q CA 0.003 55.670 55.803 -0.226 0.000 0.961 182 Q CB 1.200 29.740 28.738 -0.330 0.000 1.140 182 Q HN 0.417 nan 8.270 nan 0.000 0.492 183 H N -0.831 118.370 119.070 0.218 0.000 2.930 183 H HA 0.259 4.815 4.556 0.001 0.000 0.371 183 H C -0.065 175.175 175.328 -0.147 0.000 1.169 183 H CA -0.484 55.606 56.048 0.070 0.000 1.157 183 H CB 1.939 31.691 29.762 -0.018 0.000 1.789 183 H HN -0.052 nan 8.280 nan 0.000 0.547 184 R N 1.275 121.366 120.500 -0.682 0.000 2.119 184 R HA 0.090 4.430 4.340 0.000 0.000 0.222 184 R C -0.296 175.809 176.300 -0.326 0.000 1.088 184 R CA 0.706 56.188 56.100 -1.030 0.000 0.984 184 R CB 0.427 29.874 30.300 -1.422 0.000 0.884 184 R HN 0.229 nan 8.270 nan 0.000 0.447 185 V N 2.263 122.070 119.914 -0.178 0.000 2.409 185 V HA 0.397 4.517 4.120 0.000 0.000 0.291 185 V C -0.531 175.551 176.094 -0.021 0.000 1.020 185 V CA -0.636 61.607 62.300 -0.094 0.000 0.848 185 V CB 1.690 33.453 31.823 -0.099 0.000 0.990 185 V HN 0.104 nan 8.190 nan 0.000 0.430 186 I N 4.723 125.276 120.570 -0.028 0.000 2.533 186 I HA 0.552 4.722 4.170 0.000 0.000 0.290 186 I C -0.700 175.394 176.117 -0.038 0.000 1.056 186 I CA -0.889 60.405 61.300 -0.011 0.000 1.057 186 I CB 2.410 40.406 38.000 -0.007 0.000 1.240 186 I HN 0.255 nan 8.210 nan 0.000 0.423 187 V N 6.856 126.760 119.914 -0.017 0.000 2.459 187 V HA 0.485 4.605 4.120 0.000 0.000 0.295 187 V C -0.148 175.932 176.094 -0.025 0.000 1.029 187 V CA -0.453 61.800 62.300 -0.078 0.000 0.874 187 V CB 2.037 33.755 31.823 -0.176 0.000 0.985 187 V HN 0.467 nan 8.190 nan 0.000 0.438 188 I N 3.957 124.529 120.570 0.003 0.000 2.382 188 I HA 0.370 4.540 4.170 0.000 0.000 0.286 188 I C -0.749 175.438 176.117 0.115 0.000 1.002 188 I CA -0.343 61.021 61.300 0.107 0.000 1.135 188 I CB 1.733 39.835 38.000 0.171 0.000 1.288 188 I HN 0.507 nan 8.210 nan 0.000 0.448 189 D N 5.704 126.200 120.400 0.160 0.000 2.412 189 D HA 0.271 4.911 4.640 0.000 0.000 0.224 189 D C -0.404 176.040 176.300 0.239 0.000 1.093 189 D CA 0.355 54.466 54.000 0.186 0.000 0.850 189 D CB 1.034 41.984 40.800 0.251 0.000 1.046 189 D HN 0.507 nan 8.370 nan 0.000 0.507 190 S N 3.383 119.188 115.700 0.176 0.000 3.741 190 S HA -0.174 4.296 4.470 0.000 0.000 0.746 190 S C 0.259 174.961 174.600 0.169 0.000 0.477 190 S CA -0.424 57.859 58.200 0.138 0.000 1.449 190 S CB -1.134 62.119 63.200 0.088 0.000 0.863 190 S HN 0.484 nan 8.310 nan 0.000 1.075 191 L N 5.200 126.522 121.223 0.165 0.000 2.558 191 L HA 0.364 4.704 4.340 0.000 0.000 0.225 191 L C 1.951 178.919 176.870 0.164 0.000 1.128 191 L CA 1.280 56.241 54.840 0.202 0.000 0.868 191 L CB -0.341 41.825 42.059 0.178 0.000 1.006 191 L HN 0.679 nan 8.230 nan 0.000 0.454 192 K N -0.314 120.149 120.400 0.106 0.000 2.077 192 K HA -0.234 4.087 4.320 0.000 0.000 0.213 192 K C 1.408 178.046 176.600 0.062 0.000 1.051 192 K CA 2.014 58.340 56.287 0.065 0.000 0.929 192 K CB -0.198 32.314 32.500 0.021 0.000 0.715 192 K HN 0.297 nan 8.250 nan 0.000 0.451 193 N N 0.106 118.831 118.700 0.042 0.000 2.550 193 N HA -0.084 4.656 4.740 0.000 0.000 0.186 193 N C 1.360 176.992 175.510 0.204 0.000 1.110 193 N CA 0.621 53.697 53.050 0.043 0.000 0.912 193 N CB 0.284 38.661 38.487 -0.183 0.000 0.968 193 N HN 0.190 nan 8.380 nan 0.000 0.448 194 V N -2.405 117.672 119.914 0.272 0.000 3.174 194 V HA 0.197 4.317 4.120 0.000 0.000 0.254 194 V C 0.909 177.108 176.094 0.174 0.000 1.120 194 V CA 0.474 62.949 62.300 0.292 0.000 1.114 194 V CB 0.061 32.114 31.823 0.384 0.000 0.756 194 V HN -0.109 nan 8.190 nan 0.000 0.467 208 S N 5.004 120.669 115.700 -0.058 0.000 2.587 208 S HA 0.251 4.721 4.470 0.000 0.000 0.260 208 S C 1.091 175.661 174.600 -0.050 0.000 1.353 208 S CA -0.131 58.014 58.200 -0.092 0.000 0.995 208 S CB 1.453 64.539 63.200 -0.190 0.000 0.912 208 S HN 0.843 nan 8.310 nan 0.000 0.568 209 R N 0.711 121.187 120.500 -0.040 0.000 2.081 209 R HA -0.043 4.298 4.340 0.000 0.000 0.235 209 R C 2.425 178.770 176.300 0.075 0.000 1.131 209 R CA 1.541 57.660 56.100 0.032 0.000 0.960 209 R CB -1.260 29.048 30.300 0.014 0.000 0.856 209 R HN 0.887 nan 8.270 nan 0.000 0.436 210 G N -0.268 108.508 108.800 -0.040 0.000 2.422 210 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 210 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 210 G C 1.461 176.366 174.900 0.009 0.000 1.146 210 G CA 0.705 45.811 45.100 0.010 0.000 0.769 210 G HN 0.466 nan 8.290 nan 0.000 0.547 211 A N 0.403 123.060 122.820 -0.272 0.000 1.902 211 A HA 0.075 4.396 4.320 0.000 0.000 0.217 211 A C 2.156 179.824 177.584 0.140 0.000 1.181 211 A CA 1.511 53.525 52.037 -0.037 0.000 0.623 211 A CB -0.530 18.412 19.000 -0.098 0.000 0.818 211 A HN 0.409 nan 8.150 nan 0.000 0.443 212 F N 1.092 121.046 119.950 0.007 0.000 2.186 212 F HA -0.127 4.400 4.527 0.000 0.000 0.299 212 F C 1.627 177.462 175.800 0.059 0.000 1.090 212 F CA 1.823 59.843 58.000 0.034 0.000 1.307 212 F CB -0.073 38.934 39.000 0.012 0.000 1.019 212 F HN 0.216 nan 8.300 nan 0.000 0.489 213 D N 0.357 120.826 120.400 0.114 0.000 2.117 213 D HA -0.154 4.487 4.640 0.000 0.000 0.198 213 D C 2.244 178.544 176.300 -0.001 0.000 0.982 213 D CA 1.158 55.188 54.000 0.050 0.000 0.828 213 D CB -0.607 40.277 40.800 0.139 0.000 0.967 213 D HN 0.310 nan 8.370 nan 0.000 0.464 214 L N 0.644 121.924 121.223 0.094 0.000 2.017 214 L HA -0.146 4.194 4.340 0.000 0.000 0.208 214 L C 2.025 178.897 176.870 0.003 0.000 1.073 214 L CA 1.275 56.163 54.840 0.079 0.000 0.745 214 L CB -0.480 41.711 42.059 0.220 0.000 0.894 214 L HN -0.002 nan 8.230 nan 0.000 0.432 215 L N -0.493 120.717 121.223 -0.021 0.000 2.042 215 L HA -0.164 4.176 4.340 0.000 0.000 0.210 215 L C 2.644 179.433 176.870 -0.134 0.000 1.076 215 L CA 2.128 56.929 54.840 -0.065 0.000 0.749 215 L CB -1.840 40.167 42.059 -0.086 0.000 0.893 215 L HN 0.602 nan 8.230 nan 0.000 0.432 216 S N -2.425 113.126 115.700 -0.248 0.000 2.558 216 S HA -0.004 4.466 4.470 0.000 0.000 0.217 216 S C 1.155 175.695 174.600 -0.099 0.000 0.975 216 S CA 0.307 58.377 58.200 -0.217 0.000 0.912 216 S CB 0.131 63.108 63.200 -0.371 0.000 0.776 216 S HN 0.354 nan 8.310 nan 0.000 0.526 217 D N 1.205 121.562 120.400 -0.071 0.000 2.463 217 D HA 0.269 4.910 4.640 0.000 0.000 0.237 217 D C 1.667 177.958 176.300 -0.015 0.000 1.013 217 D CA 0.036 54.019 54.000 -0.028 0.000 0.910 217 D CB -0.336 40.447 40.800 -0.028 0.000 1.080 217 D HN 0.338 nan 8.370 nan 0.000 0.498 218 I N 1.465 122.018 120.570 -0.028 0.000 2.248 218 I HA -0.220 3.950 4.170 0.000 0.000 0.248 218 I C 2.075 178.207 176.117 0.025 0.000 1.107 218 I CA 1.635 62.922 61.300 -0.020 0.000 1.373 218 I CB -0.047 37.931 38.000 -0.036 0.000 1.055 218 I HN 0.010 nan 8.210 nan 0.000 0.418 219 G N 0.011 108.827 108.800 0.027 0.000 2.446 219 G HA2 -0.302 3.659 3.960 0.000 0.000 0.217 219 G HA3 -0.302 3.659 3.960 0.000 0.000 0.217 219 G C 1.727 176.675 174.900 0.080 0.000 1.168 219 G CA 0.771 45.898 45.100 0.046 0.000 0.771 219 G HN 0.568 nan 8.290 nan 0.000 0.551 220 A N 0.384 123.254 122.820 0.083 0.000 1.930 220 A HA 0.083 4.403 4.320 0.000 0.000 0.217 220 A C 2.477 180.195 177.584 0.223 0.000 1.175 220 A CA 1.764 53.878 52.037 0.127 0.000 0.627 220 A CB -0.332 18.734 19.000 0.111 0.000 0.815 220 A HN 0.393 nan 8.150 nan 0.000 0.443 221 M N -0.507 119.221 119.600 0.214 0.000 2.117 221 M HA -0.140 4.340 4.480 0.000 0.000 0.262 221 M C 2.532 179.154 176.300 0.537 0.000 1.065 221 M CA 1.544 57.072 55.300 0.380 0.000 1.114 221 M CB -0.387 32.231 32.600 0.031 0.000 1.361 221 M HN 0.467 nan 8.290 nan 0.000 0.408 222 A N 0.262 123.257 122.820 0.291 0.000 1.873 222 A HA -0.001 4.319 4.320 0.000 0.000 0.215 222 A C 2.371 180.108 177.584 0.255 0.000 1.186 222 A CA 1.777 53.971 52.037 0.262 0.000 0.616 222 A CB -0.982 18.111 19.000 0.155 0.000 0.823 222 A HN 0.480 nan 8.150 nan 0.000 0.442 223 A N -0.380 122.562 122.820 0.203 0.000 1.902 223 A HA -0.077 4.243 4.320 0.000 0.000 0.217 223 A C 2.416 180.121 177.584 0.200 0.000 1.181 223 A CA 2.104 54.237 52.037 0.161 0.000 0.623 223 A CB -0.836 18.221 19.000 0.095 0.000 0.818 223 A HN 0.460 nan 8.150 nan 0.000 0.443 224 S N -0.787 115.054 115.700 0.235 0.000 2.383 224 S HA -0.131 4.339 4.470 0.000 0.000 0.227 224 S C 2.048 176.772 174.600 0.207 0.000 1.026 224 S CA 1.557 59.890 58.200 0.221 0.000 0.981 224 S CB -0.246 63.056 63.200 0.169 0.000 0.818 224 S HN 0.639 nan 8.310 nan 0.000 0.472 225 R N 1.014 121.582 120.500 0.112 0.000 2.119 225 R HA 0.114 4.454 4.340 0.000 0.000 0.222 225 R C 1.351 177.785 176.300 0.224 0.000 1.088 225 R CA 1.286 57.363 56.100 -0.038 0.000 0.984 225 R CB -0.493 29.868 30.300 0.102 0.000 0.884 225 R HN 0.400 nan 8.270 nan 0.000 0.447 226 G N -0.734 108.322 108.800 0.427 0.000 2.131 226 G HA2 -0.262 3.698 3.960 0.000 0.000 0.223 226 G HA3 -0.262 3.698 3.960 0.000 0.000 0.223 226 G C 0.220 175.371 174.900 0.419 0.000 0.990 226 G CA 0.176 45.593 45.100 0.529 0.000 0.671 226 G HN 0.598 nan 8.290 nan 0.000 0.521 227 C N -0.883 118.631 119.300 0.357 0.000 2.358 227 C HA 0.911 5.372 4.460 0.000 0.000 0.354 227 C C 0.736 175.801 174.990 0.125 0.000 1.183 227 C CA -0.920 58.222 59.018 0.207 0.000 2.150 227 C CB 1.788 29.683 27.740 0.259 0.000 2.361 227 C HN 1.051 nan 8.230 nan 0.000 0.535 228 V N 2.427 122.366 119.914 0.041 0.000 2.495 228 V HA 0.691 4.811 4.120 0.000 0.000 0.298 228 V C -0.633 175.462 176.094 0.002 0.000 1.031 228 V CA -0.235 62.083 62.300 0.030 0.000 0.871 228 V CB 1.791 33.617 31.823 0.005 0.000 0.988 228 V HN 0.915 nan 8.190 nan 0.000 0.432 229 V N 8.339 128.259 119.914 0.010 0.000 2.334 229 V HA 0.491 4.611 4.120 0.000 0.000 0.281 229 V C -0.108 175.972 176.094 -0.023 0.000 1.016 229 V CA -0.353 61.942 62.300 -0.008 0.000 0.832 229 V CB 1.382 33.206 31.823 0.003 0.000 0.999 229 V HN 0.731 nan 8.190 nan 0.000 0.439 230 I N 4.751 125.285 120.570 -0.059 0.000 2.307 230 I HA 0.681 4.851 4.170 0.000 0.000 0.289 230 I C 0.445 176.526 176.117 -0.061 0.000 1.021 230 I CA -0.094 61.155 61.300 -0.086 0.000 1.224 230 I CB 1.306 39.204 38.000 -0.169 0.000 1.376 230 I HN 0.642 nan 8.210 nan 0.000 0.470 231 A N 4.772 127.580 122.820 -0.020 0.000 2.331 231 A HA 0.717 5.038 4.320 0.000 0.000 0.320 231 A C 0.005 177.606 177.584 0.029 0.000 1.138 231 A CA -0.586 51.465 52.037 0.025 0.000 0.790 231 A CB 1.116 20.157 19.000 0.068 0.000 1.206 231 A HN 0.678 nan 8.150 nan 0.000 0.470 232 S N 1.474 117.201 115.700 0.044 0.000 2.545 232 S HA 0.657 5.128 4.470 0.000 0.000 0.275 232 S C -0.602 174.048 174.600 0.083 0.000 1.299 232 S CA -0.430 57.804 58.200 0.057 0.000 1.048 232 S CB 1.073 64.312 63.200 0.064 0.000 0.938 232 S HN 1.294 nan 8.310 nan 0.000 0.496 233 L N 2.476 123.750 121.223 0.085 0.000 2.528 233 L HA 0.554 4.894 4.340 0.000 0.000 0.267 233 L C -1.561 175.357 176.870 0.081 0.000 0.961 233 L CA -0.452 54.438 54.840 0.084 0.000 0.866 233 L CB 1.624 43.732 42.059 0.081 0.000 1.248 233 L HN 0.785 nan 8.230 nan 0.000 0.404 234 N N 6.181 124.922 118.700 0.069 0.000 2.419 234 N HA 0.509 5.249 4.740 0.000 0.000 0.264 234 N C -1.920 173.618 175.510 0.048 0.000 1.031 234 N CA -1.247 51.839 53.050 0.060 0.000 0.951 234 N CB 1.594 40.111 38.487 0.050 0.000 1.101 234 N HN 0.409 nan 8.380 nan 0.000 0.488 235 P HA -0.058 nan 4.420 nan 0.000 0.215 235 P C -0.327 176.988 177.300 0.025 0.000 1.157 235 P CA 0.781 63.902 63.100 0.034 0.000 0.856 235 P CB -0.239 31.479 31.700 0.030 0.000 0.786 236 T N -1.084 113.483 114.554 0.021 0.000 2.358 236 T HA -0.013 4.337 4.350 0.000 0.000 0.201 236 T C 0.298 175.005 174.700 0.012 0.000 1.175 236 T CA 0.594 62.702 62.100 0.014 0.000 3.159 236 T CB -1.504 67.372 68.868 0.012 0.000 0.877 236 T HN 0.194 nan 8.240 nan 0.000 0.323 237 S N 3.077 118.783 115.700 0.011 0.000 2.888 237 S HA 0.090 4.560 4.470 0.000 0.000 0.145 237 S C -0.287 174.318 174.600 0.009 0.000 0.705 237 S CA -0.841 57.364 58.200 0.009 0.000 0.891 237 S CB -0.510 62.698 63.200 0.013 0.000 1.592 237 S HN 0.713 nan 8.310 nan 0.000 0.514 238 N N 3.572 122.276 118.700 0.006 0.000 2.718 238 N HA -0.006 4.735 4.740 0.000 0.000 0.315 238 N C -0.624 174.890 175.510 0.006 0.000 1.191 238 N CA 0.713 53.766 53.050 0.006 0.000 1.172 238 N CB -0.030 38.459 38.487 0.003 0.000 1.441 238 N HN 0.614 nan 8.380 nan 0.000 0.519 239 D N 0.798 121.203 120.400 0.009 0.000 2.364 239 D HA 0.034 4.675 4.640 0.000 0.000 0.251 239 D C 0.736 177.044 176.300 0.013 0.000 1.282 239 D CA -0.595 53.410 54.000 0.009 0.000 0.927 239 D CB 0.449 41.255 40.800 0.010 0.000 1.267 239 D HN 0.192 nan 8.370 nan 0.000 0.531 240 D N 1.808 122.215 120.400 0.012 0.000 2.369 240 D HA -0.258 4.382 4.640 0.000 0.000 0.213 240 D C 1.279 177.590 176.300 0.017 0.000 0.982 240 D CA 0.433 54.442 54.000 0.014 0.000 0.931 240 D CB 0.477 41.284 40.800 0.011 0.000 0.889 240 D HN 0.288 nan 8.370 nan 0.000 0.487 241 K N 0.618 121.028 120.400 0.017 0.000 2.103 241 K HA 0.044 4.365 4.320 0.000 0.000 0.204 241 K C 2.195 178.812 176.600 0.027 0.000 1.052 241 K CA 0.228 56.527 56.287 0.020 0.000 0.945 241 K CB -0.142 32.367 32.500 0.016 0.000 0.722 241 K HN 0.331 nan 8.250 nan 0.000 0.443 242 I N -0.237 120.349 120.570 0.027 0.000 2.731 242 I HA -0.131 4.039 4.170 0.000 0.000 0.260 242 I C 1.949 178.087 176.117 0.034 0.000 1.138 242 I CA 0.339 61.659 61.300 0.033 0.000 1.461 242 I CB 0.139 38.157 38.000 0.030 0.000 1.128 242 I HN -0.187 nan 8.210 nan 0.000 0.438 243 V N 1.403 121.333 119.914 0.028 0.000 2.490 243 V HA -0.227 3.894 4.120 0.000 0.000 0.250 243 V C 2.336 178.447 176.094 0.029 0.000 1.061 243 V CA 1.941 64.257 62.300 0.027 0.000 1.064 243 V CB -0.525 31.310 31.823 0.020 0.000 0.670 243 V HN 0.437 nan 8.190 nan 0.000 0.461 244 E N -0.463 119.755 120.200 0.029 0.000 2.216 244 E HA -0.098 4.252 4.350 0.000 0.000 0.192 244 E C 1.938 178.562 176.600 0.040 0.000 0.988 244 E CA 0.880 57.299 56.400 0.031 0.000 0.834 244 E CB -0.230 29.487 29.700 0.029 0.000 0.772 244 E HN 0.544 nan 8.360 nan 0.000 0.479 245 L N 0.403 121.654 121.223 0.047 0.000 2.156 245 L HA -0.073 4.267 4.340 0.000 0.000 0.208 245 L C 2.065 178.969 176.870 0.056 0.000 1.095 245 L CA 1.065 55.941 54.840 0.060 0.000 0.770 245 L CB -0.297 41.804 42.059 0.069 0.000 0.914 245 L HN -0.134 nan 8.230 nan 0.000 0.439 246 V N -0.320 119.623 119.914 0.049 0.000 2.358 246 V HA -0.248 3.872 4.120 0.000 0.000 0.246 246 V C 2.507 178.627 176.094 0.042 0.000 1.047 246 V CA 1.883 64.212 62.300 0.048 0.000 1.035 246 V CB -0.553 31.297 31.823 0.045 0.000 0.658 246 V HN 0.448 nan 8.190 nan 0.000 0.452 247 K N -0.216 120.206 120.400 0.037 0.000 2.148 247 K HA -0.192 4.128 4.320 0.000 0.000 0.204 247 K C 2.158 178.776 176.600 0.031 0.000 1.050 247 K CA 1.352 57.658 56.287 0.031 0.000 0.942 247 K CB -0.087 32.429 32.500 0.026 0.000 0.724 247 K HN 0.307 nan 8.250 nan 0.000 0.446 248 E N 1.069 121.290 120.200 0.036 0.000 2.107 248 E HA -0.058 4.292 4.350 0.000 0.000 0.191 248 E C 1.717 178.336 176.600 0.031 0.000 0.982 248 E CA 1.159 57.580 56.400 0.036 0.000 0.809 248 E CB -0.058 29.670 29.700 0.048 0.000 0.756 248 E HN 0.268 nan 8.360 nan 0.000 0.459 249 A N -0.243 122.598 122.820 0.035 0.000 1.898 249 A HA -0.108 4.213 4.320 0.000 0.000 0.216 249 A C 2.379 179.979 177.584 0.027 0.000 1.181 249 A CA 1.733 53.787 52.037 0.029 0.000 0.620 249 A CB -0.567 18.457 19.000 0.041 0.000 0.819 249 A HN 0.264 nan 8.150 nan 0.000 0.442 250 S N -0.850 114.869 115.700 0.031 0.000 2.368 250 S HA -0.117 4.353 4.470 0.000 0.000 0.224 250 S C 2.086 176.697 174.600 0.019 0.000 1.029 250 S CA 1.260 59.477 58.200 0.028 0.000 0.988 250 S CB -0.274 62.946 63.200 0.032 0.000 0.838 250 S HN 0.664 nan 8.310 nan 0.000 0.462 251 R N 0.927 121.438 120.500 0.019 0.000 2.062 251 R HA 0.060 4.400 4.340 0.000 0.000 0.226 251 R C 1.612 177.918 176.300 0.010 0.000 1.125 251 R CA 1.589 57.697 56.100 0.013 0.000 0.966 251 R CB -0.136 30.173 30.300 0.016 0.000 0.861 251 R HN 0.280 nan 8.270 nan 0.000 0.433 252 S N -0.429 115.279 115.700 0.013 0.000 2.505 252 S HA 0.146 4.617 4.470 0.000 0.000 0.216 252 S C 0.626 175.228 174.600 0.003 0.000 1.018 252 S CA -0.035 58.170 58.200 0.009 0.000 0.911 252 S CB 0.444 63.653 63.200 0.015 0.000 0.818 252 S HN 0.464 nan 8.310 nan 0.000 0.497 253 N N 0.692 119.394 118.700 0.002 0.000 2.184 253 N HA 0.220 4.960 4.740 0.000 0.000 0.206 253 N C -0.685 174.829 175.510 0.006 0.000 1.151 253 N CA -0.057 52.990 53.050 -0.005 0.000 0.878 253 N CB 0.790 39.266 38.487 -0.018 0.000 1.014 253 N HN -0.017 nan 8.380 nan 0.000 0.512 254 S N -0.399 115.307 115.700 0.009 0.000 2.451 254 S HA 0.210 4.681 4.470 0.000 0.000 0.301 254 S C 0.920 175.524 174.600 0.006 0.000 1.116 254 S CA -0.616 57.592 58.200 0.013 0.000 1.093 254 S CB 1.858 65.068 63.200 0.016 0.000 1.017 254 S HN 0.080 nan 8.310 nan 0.000 0.482 255 T N 2.108 116.668 114.554 0.010 0.000 2.896 255 T HA 0.085 4.436 4.350 0.000 0.000 0.263 255 T C 0.543 175.235 174.700 -0.012 0.000 1.050 255 T CA 0.727 62.826 62.100 -0.001 0.000 1.140 255 T CB 0.112 68.990 68.868 0.016 0.000 0.877 255 T HN 0.508 nan 8.240 nan 0.000 0.457 256 S N 0.009 115.713 115.700 0.007 0.000 2.627 256 S HA 0.746 5.217 4.470 0.000 0.000 0.283 256 S C -1.618 172.990 174.600 0.013 0.000 1.127 256 S CA -0.802 57.402 58.200 0.007 0.000 0.863 256 S CB 2.449 65.674 63.200 0.041 0.000 1.121 256 S HN 0.198 nan 8.310 nan 0.000 0.479 257 L N 1.800 123.028 121.223 0.009 0.000 2.408 257 L HA 0.764 5.104 4.340 0.000 0.000 0.268 257 L C -1.700 175.186 176.870 0.028 0.000 0.986 257 L CA -0.423 54.429 54.840 0.021 0.000 0.820 257 L CB 1.883 43.952 42.059 0.018 0.000 1.303 257 L HN 0.490 nan 8.230 nan 0.000 0.411 258 V N 6.502 126.447 119.914 0.053 0.000 2.349 258 V HA 0.510 4.630 4.120 0.000 0.000 0.284 258 V C -0.340 175.893 176.094 0.231 0.000 1.014 258 V CA -0.387 61.968 62.300 0.090 0.000 0.826 258 V CB 1.374 33.194 31.823 -0.006 0.000 1.009 258 V HN 0.693 nan 8.190 nan 0.000 0.431 259 I N 4.229 124.955 120.570 0.259 0.000 2.569 259 I HA 0.641 4.812 4.170 0.000 0.000 0.296 259 I C 0.612 176.827 176.117 0.164 0.000 1.028 259 I CA -0.207 61.240 61.300 0.245 0.000 1.082 259 I CB 2.440 40.495 38.000 0.092 0.000 1.264 259 I HN 0.707 nan 8.210 nan 0.000 0.429 260 S N 4.029 119.637 115.700 -0.153 0.000 2.603 260 S HA 0.495 4.966 4.470 0.000 0.000 0.268 260 S C 0.145 174.538 174.600 -0.344 0.000 1.317 260 S CA -0.161 57.625 58.200 -0.690 0.000 1.012 260 S CB 1.294 63.832 63.200 -1.103 0.000 0.926 260 S HN 0.766 nan 8.310 nan 0.000 0.539 261 T N -1.609 112.731 114.554 -0.357 0.000 2.819 261 T HA 0.449 4.799 4.350 0.000 0.000 0.271 261 T C 0.113 174.707 174.700 -0.177 0.000 0.986 261 T CA -0.612 61.371 62.100 -0.195 0.000 0.989 261 T CB 0.207 68.993 68.868 -0.137 0.000 1.396 261 T HN 0.377 nan 8.240 nan 0.000 0.597 262 D N -0.030 120.303 120.400 -0.112 0.000 2.219 262 D HA 0.072 4.712 4.640 0.000 0.000 0.205 262 D C 0.552 176.802 176.300 -0.084 0.000 0.970 262 D CA 0.678 54.628 54.000 -0.085 0.000 0.851 262 D CB -0.281 40.487 40.800 -0.054 0.000 0.943 262 D HN 0.315 nan 8.370 nan 0.000 0.488 263 V N 2.282 122.141 119.914 -0.091 0.000 2.407 263 V HA 0.088 4.209 4.120 0.000 0.000 0.278 263 V C -0.103 175.929 176.094 -0.103 0.000 1.037 263 V CA -0.915 61.342 62.300 -0.070 0.000 0.900 263 V CB 1.525 33.324 31.823 -0.040 0.000 0.983 263 V HN -0.082 nan 8.190 nan 0.000 0.459 264 D N 3.891 124.250 120.400 -0.067 0.000 2.493 264 D HA 0.365 5.005 4.640 0.000 0.000 0.240 264 D C 1.223 177.506 176.300 -0.028 0.000 1.142 264 D CA 1.734 55.700 54.000 -0.057 0.000 0.872 264 D CB 1.009 41.809 40.800 0.001 0.000 1.173 264 D HN 0.961 nan 8.370 nan 0.000 0.467 265 G N 2.328 111.102 108.800 -0.043 0.000 2.199 265 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 265 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 265 G C 0.355 175.289 174.900 0.057 0.000 0.982 265 G CA 0.296 45.427 45.100 0.051 0.000 0.632 265 G HN 0.591 nan 8.290 nan 0.000 0.529 266 E N -0.333 119.802 120.200 -0.109 0.000 2.191 266 E HA 0.584 4.934 4.350 0.000 0.000 0.278 266 E C -0.738 175.726 176.600 -0.227 0.000 0.972 266 E CA -1.115 55.262 56.400 -0.038 0.000 0.804 266 E CB 0.824 30.502 29.700 -0.036 0.000 1.110 266 E HN 0.268 nan 8.360 nan 0.000 0.394 267 W N 1.701 122.983 121.300 -0.030 0.000 2.950 267 W HA 0.359 5.019 4.660 0.000 0.000 0.340 267 W C -0.534 175.946 176.519 -0.064 0.000 1.139 267 W CA -0.619 56.701 57.345 -0.041 0.000 1.188 267 W CB 1.498 30.931 29.460 -0.045 0.000 1.426 267 W HN 0.361 nan 8.180 nan 0.000 0.531 268 Q N 1.304 121.195 119.800 0.152 0.000 2.293 268 Q HA 0.585 4.925 4.340 0.000 0.000 0.261 268 Q C -0.996 174.984 176.000 -0.032 0.000 0.960 268 Q CA -0.918 54.893 55.803 0.014 0.000 0.882 268 Q CB 2.555 31.289 28.738 -0.006 0.000 1.275 268 Q HN 0.232 nan 8.270 nan 0.000 0.445 269 V N 4.082 123.863 119.914 -0.223 0.000 2.370 269 V HA 0.335 4.455 4.120 0.000 0.000 0.283 269 V C -0.823 175.147 176.094 -0.208 0.000 1.023 269 V CA -0.705 61.435 62.300 -0.266 0.000 0.857 269 V CB 1.210 32.674 31.823 -0.598 0.000 0.985 269 V HN 0.531 nan 8.190 nan 0.000 0.443 270 L N 4.787 125.953 121.223 -0.096 0.000 2.319 270 L HA 0.634 4.974 4.340 0.000 0.000 0.281 270 L C 0.220 177.052 176.870 -0.064 0.000 1.005 270 L CA 0.024 54.822 54.840 -0.070 0.000 0.828 270 L CB 1.756 43.790 42.059 -0.041 0.000 1.227 270 L HN 0.628 nan 8.230 nan 0.000 0.415 271 T N 2.931 117.431 114.554 -0.090 0.000 2.807 271 T HA 0.508 4.859 4.350 0.000 0.000 0.279 271 T C 0.159 174.739 174.700 -0.200 0.000 0.993 271 T CA -0.737 61.285 62.100 -0.130 0.000 0.970 271 T CB 1.394 70.165 68.868 -0.161 0.000 0.950 271 T HN 0.298 nan 8.240 nan 0.000 0.441 272 R N 1.975 122.367 120.500 -0.181 0.000 2.216 272 R HA 0.261 4.602 4.340 0.000 0.000 0.332 272 R C 1.455 177.549 176.300 -0.345 0.000 1.056 272 R CA -0.209 55.774 56.100 -0.195 0.000 0.901 272 R CB 0.444 30.675 30.300 -0.114 0.000 1.039 272 R HN 0.810 nan 8.270 nan 0.000 0.456 273 T N -0.827 113.445 114.554 -0.471 0.000 3.100 273 T HA 0.213 4.564 4.350 0.000 0.000 0.253 273 T C 0.858 175.313 174.700 -0.409 0.000 1.118 273 T CA 0.256 61.884 62.100 -0.785 0.000 1.058 273 T CB 0.421 68.727 68.868 -0.936 0.000 0.953 273 T HN 0.697 nan 8.240 nan 0.000 0.515 274 G N 0.386 109.051 108.800 -0.224 0.000 2.347 274 G HA2 0.254 4.214 3.960 0.000 0.000 0.303 274 G HA3 0.254 4.214 3.960 0.000 0.000 0.303 274 G C -1.587 173.268 174.900 -0.075 0.000 1.481 274 G CA -1.010 44.015 45.100 -0.126 0.000 0.914 274 G HN 0.308 nan 8.290 nan 0.000 0.638 275 E N 0.017 120.185 120.200 -0.053 0.000 2.585 275 E HA 0.349 4.699 4.350 0.000 0.000 0.252 275 E C 1.553 178.151 176.600 -0.004 0.000 0.981 275 E CA 1.481 57.869 56.400 -0.021 0.000 0.943 275 E CB -0.078 29.614 29.700 -0.013 0.000 0.923 275 E HN 2.198 nan 8.360 nan 0.000 0.486 276 G N 3.867 112.676 108.800 0.015 0.000 2.196 276 G HA2 -0.303 3.657 3.960 0.000 0.000 0.268 276 G HA3 -0.303 3.657 3.960 0.000 0.000 0.268 276 G C 0.331 175.247 174.900 0.028 0.000 0.975 276 G CA 0.651 45.772 45.100 0.036 0.000 0.648 276 G HN 0.468 nan 8.290 nan 0.000 0.538 277 L N -0.168 121.061 121.223 0.009 0.000 2.454 277 L HA 0.469 4.810 4.340 0.000 0.000 0.256 277 L C 1.137 178.008 176.870 0.001 0.000 1.136 277 L CA -0.943 53.914 54.840 0.027 0.000 0.804 277 L CB 0.432 42.508 42.059 0.029 0.000 1.181 277 L HN 0.203 nan 8.230 nan 0.000 0.469 278 Q N 0.378 120.192 119.800 0.023 0.000 2.354 278 Q HA 0.282 4.622 4.340 0.000 0.000 0.244 278 Q C -0.643 175.324 176.000 -0.054 0.000 0.969 278 Q CA -0.357 55.447 55.803 0.001 0.000 0.885 278 Q CB 0.873 29.630 28.738 0.033 0.000 1.241 278 Q HN 0.366 nan 8.270 nan 0.000 0.461 279 R N 1.312 121.781 120.500 -0.053 0.000 2.357 279 R HA 0.380 4.720 4.340 0.000 0.000 0.296 279 R C -0.534 175.727 176.300 -0.064 0.000 1.052 279 R CA -0.264 55.786 56.100 -0.084 0.000 0.988 279 R CB 0.581 30.846 30.300 -0.059 0.000 1.025 279 R HN 0.447 nan 8.270 nan 0.000 0.469 280 L N 0.794 121.960 121.223 -0.094 0.000 2.334 280 L HA 0.527 4.867 4.340 0.000 0.000 0.270 280 L C 0.332 177.185 176.870 -0.028 0.000 1.018 280 L CA -0.562 54.256 54.840 -0.037 0.000 0.811 280 L CB 2.063 44.104 42.059 -0.030 0.000 1.271 280 L HN 0.540 nan 8.230 nan 0.000 0.443 281 T N 0.740 115.298 114.554 0.007 0.000 2.933 281 T HA 0.532 4.882 4.350 0.000 0.000 0.305 281 T C -1.361 173.354 174.700 0.024 0.000 1.092 281 T CA -0.491 61.594 62.100 -0.024 0.000 1.008 281 T CB 0.821 69.673 68.868 -0.026 0.000 1.102 281 T HN 0.846 nan 8.240 nan 0.000 0.469 282 H N 0.658 119.653 119.070 -0.125 0.000 2.990 282 H HA 0.637 5.193 4.556 0.000 0.000 0.336 282 H C -1.486 173.781 175.328 -0.101 0.000 1.306 282 H CA -0.740 55.202 56.048 -0.176 0.000 1.118 282 H CB 1.294 30.733 29.762 -0.539 0.000 1.856 282 H HN 0.527 nan 8.280 nan 0.000 0.538 283 T N 1.602 116.183 114.554 0.046 0.000 2.940 283 T HA 0.504 4.854 4.350 0.000 0.000 0.288 283 T C -0.622 174.182 174.700 0.174 0.000 1.033 283 T CA -0.686 61.448 62.100 0.056 0.000 1.033 283 T CB 1.298 70.214 68.868 0.080 0.000 1.079 283 T HN 0.256 nan 8.240 nan 0.000 0.496 284 L N 2.551 123.876 121.223 0.171 0.000 2.408 284 L HA 0.500 4.840 4.340 0.000 0.000 0.268 284 L C -0.675 176.305 176.870 0.184 0.000 0.986 284 L CA -0.666 54.303 54.840 0.215 0.000 0.820 284 L CB 2.125 44.307 42.059 0.204 0.000 1.303 284 L HN 0.490 nan 8.230 nan 0.000 0.411 285 Q N 1.656 121.534 119.800 0.130 0.000 2.309 285 Q HA 0.813 5.154 4.340 0.000 0.000 0.264 285 Q C -0.223 175.636 176.000 -0.235 0.000 1.008 285 Q CA -0.466 55.361 55.803 0.041 0.000 0.853 285 Q CB 2.297 31.123 28.738 0.147 0.000 1.314 285 Q HN 0.757 nan 8.270 nan 0.000 0.448 286 T N -2.192 112.182 114.554 -0.299 0.000 2.865 286 T HA 0.878 5.228 4.350 0.000 0.000 0.294 286 T C -0.541 173.925 174.700 -0.390 0.000 1.119 286 T CA -0.739 61.087 62.100 -0.456 0.000 1.007 286 T CB 1.738 70.495 68.868 -0.185 0.000 1.225 286 T HN 0.581 nan 8.240 nan 0.000 0.515 287 S N 0.014 115.532 115.700 -0.303 0.000 2.550 287 S HA 0.656 5.126 4.470 0.000 0.000 0.270 287 S C -1.845 172.689 174.600 -0.109 0.000 1.145 287 S CA -1.006 57.160 58.200 -0.057 0.000 0.852 287 S CB 0.786 64.119 63.200 0.222 0.000 1.119 287 S HN 0.731 nan 8.310 nan 0.000 0.465 288 Y N 0.669 121.014 120.300 0.074 0.000 2.352 288 Y HA 0.716 5.267 4.550 0.000 0.000 0.326 288 Y C 1.218 177.149 175.900 0.051 0.000 1.166 288 Y CA 0.601 58.736 58.100 0.058 0.000 1.182 288 Y CB 1.704 40.194 38.460 0.050 0.000 1.216 288 Y HN 1.115 nan 8.280 nan 0.000 0.474 289 G N 0.725 109.654 108.800 0.215 0.000 3.135 289 G HA2 0.332 4.292 3.960 0.000 0.000 0.159 289 G HA3 0.332 4.292 3.960 0.000 0.000 0.159 289 G C -0.865 174.078 174.900 0.072 0.000 1.244 289 G CA -0.802 44.367 45.100 0.116 0.000 0.965 289 G HN 0.534 nan 8.290 nan 0.000 0.599 290 E N 0.199 120.394 120.200 -0.008 0.000 2.390 290 E HA 0.193 4.543 4.350 0.000 0.000 0.261 290 E C -0.309 176.243 176.600 -0.081 0.000 1.076 290 E CA -0.316 55.987 56.400 -0.161 0.000 0.905 290 E CB 0.308 29.810 29.700 -0.330 0.000 0.984 290 E HN 0.496 nan 8.360 nan 0.000 0.427 291 H N 0.903 119.996 119.070 0.038 0.000 2.741 291 H HA -0.169 4.388 4.556 0.000 0.000 0.305 291 H C 0.035 175.392 175.328 0.048 0.000 1.169 291 H CA 0.774 56.839 56.048 0.028 0.000 1.144 291 H CB -1.987 27.788 29.762 0.022 0.000 1.397 291 H HN 0.592 nan 8.280 nan 0.000 0.409 292 S N -2.860 112.925 115.700 0.143 0.000 3.476 292 S HA -0.174 4.296 4.470 0.000 0.000 0.309 292 S C 0.724 175.513 174.600 0.316 0.000 1.222 292 S CA 0.672 58.997 58.200 0.208 0.000 0.922 292 S CB -1.272 61.993 63.200 0.109 0.000 1.023 292 S HN 0.371 nan 8.310 nan 0.000 0.591 293 V N 1.968 122.020 119.914 0.232 0.000 2.427 293 V HA 0.336 4.457 4.120 0.000 0.000 0.268 293 V C 0.345 176.519 176.094 0.132 0.000 1.046 293 V CA -0.235 62.158 62.300 0.156 0.000 0.970 293 V CB 1.125 33.016 31.823 0.113 0.000 1.001 293 V HN 0.438 nan 8.190 nan 0.000 0.476 294 L N 6.016 127.257 121.223 0.030 0.000 2.334 294 L HA 0.578 4.919 4.340 0.000 0.000 0.277 294 L C 0.330 177.135 176.870 -0.109 0.000 1.075 294 L CA 0.864 55.604 54.840 -0.167 0.000 0.804 294 L CB 1.738 43.606 42.059 -0.317 0.000 1.174 294 L HN 0.685 nan 8.230 nan 0.000 0.438 295 T N 5.547 120.036 114.554 -0.110 0.000 2.841 295 T HA 0.553 4.903 4.350 0.000 0.000 0.283 295 T C -0.325 174.330 174.700 -0.074 0.000 1.000 295 T CA -0.255 61.831 62.100 -0.024 0.000 0.977 295 T CB 1.028 69.949 68.868 0.088 0.000 0.979 295 T HN 0.386 nan 8.240 nan 0.000 0.446 296 I N 4.022 124.598 120.570 0.009 0.000 2.315 296 I HA 0.250 4.420 4.170 0.000 0.000 0.291 296 I C 0.236 176.487 176.117 0.224 0.000 1.006 296 I CA -0.919 60.406 61.300 0.040 0.000 1.265 296 I CB 0.607 38.682 38.000 0.125 0.000 1.387 296 I HN 0.545 nan 8.210 nan 0.000 0.475 297 H N 4.720 123.870 119.070 0.132 0.000 2.790 297 H HA 0.131 4.688 4.556 0.001 0.000 0.358 297 H C 0.790 176.159 175.328 0.069 0.000 1.103 297 H CA -0.109 55.995 56.048 0.093 0.000 1.426 297 H CB 0.691 30.497 29.762 0.073 0.000 1.424 297 H HN 0.563 nan 8.280 nan 0.000 0.599 298 T N 0.819 115.438 114.554 0.109 0.000 3.356 298 T HA -0.018 4.332 4.350 0.000 0.000 0.220 298 T C 1.237 175.914 174.700 -0.039 0.000 0.963 298 T CA 0.428 62.484 62.100 -0.073 0.000 1.540 298 T CB 0.010 68.768 68.868 -0.183 0.000 1.320 298 T HN 0.568 nan 8.240 nan 0.000 0.448 307 A N 2.355 125.201 122.820 0.044 0.000 2.409 307 A HA 0.579 4.899 4.320 0.000 0.000 0.267 307 A C 0.207 177.802 177.584 0.018 0.000 1.127 307 A CA 0.371 52.427 52.037 0.032 0.000 0.795 307 A CB 0.514 19.536 19.000 0.037 0.000 1.061 307 A HN 0.463 nan 8.150 nan 0.000 0.502 308 S N 2.570 118.274 115.700 0.006 0.000 2.473 308 S HA 0.706 5.176 4.470 0.000 0.000 0.307 308 S C 0.335 174.934 174.600 -0.001 0.000 1.094 308 S CA -0.069 58.132 58.200 0.002 0.000 1.070 308 S CB 1.303 64.500 63.200 -0.006 0.000 1.019 308 S HN 1.343 nan 8.310 nan 0.000 0.480 309 G N 1.995 110.796 108.800 0.002 0.000 2.634 309 G HA2 0.314 4.275 3.960 0.000 0.000 0.255 309 G HA3 0.314 4.275 3.960 0.000 0.000 0.255 309 G C 0.587 175.486 174.900 -0.001 0.000 1.205 309 G CA -0.669 44.432 45.100 0.002 0.000 0.884 309 G HN 0.722 nan 8.290 nan 0.000 0.549 310 K N 0.471 120.871 120.400 0.001 0.000 2.074 310 K HA -0.106 4.214 4.320 0.000 0.000 0.209 310 K C 2.751 179.352 176.600 0.001 0.000 1.048 310 K CA 1.994 58.281 56.287 0.000 0.000 0.926 310 K CB -0.482 32.019 32.500 0.003 0.000 0.713 310 K HN 0.471 nan 8.250 nan 0.000 0.444 311 A N 0.318 123.139 122.820 0.002 0.000 1.898 311 A HA -0.089 4.231 4.320 0.000 0.000 0.216 311 A C 2.155 179.740 177.584 0.001 0.000 1.181 311 A CA 1.501 53.539 52.037 0.002 0.000 0.620 311 A CB -0.608 18.393 19.000 0.003 0.000 0.819 311 A HN 0.285 nan 8.150 nan 0.000 0.442 312 I N -0.680 119.891 120.570 0.000 0.000 2.361 312 I HA -0.253 3.917 4.170 0.000 0.000 0.251 312 I C 2.736 178.851 176.117 -0.003 0.000 1.133 312 I CA 1.249 62.549 61.300 -0.001 0.000 1.413 312 I CB -0.345 37.655 38.000 -0.001 0.000 1.073 312 I HN 0.356 nan 8.210 nan 0.000 0.424 313 Q N 0.917 120.715 119.800 -0.003 0.000 2.016 313 Q HA -0.167 4.174 4.340 0.000 0.000 0.200 313 Q C 2.269 178.269 176.000 -0.001 0.000 0.978 313 Q CA 2.213 58.014 55.803 -0.004 0.000 0.833 313 Q CB -0.397 28.338 28.738 -0.005 0.000 0.895 313 Q HN 0.387 nan 8.270 nan 0.000 0.427 314 T N 0.748 115.303 114.554 0.001 0.000 2.881 314 T HA -0.070 4.281 4.350 0.000 0.000 0.270 314 T C 1.953 176.654 174.700 0.002 0.000 1.068 314 T CA 1.045 63.146 62.100 0.003 0.000 1.131 314 T CB -0.128 68.743 68.868 0.004 0.000 0.871 314 T HN 0.058 nan 8.240 nan 0.000 0.479 315 V N 1.333 121.247 119.914 0.000 0.000 2.287 315 V HA -0.169 3.952 4.120 0.000 0.000 0.248 315 V C 2.335 178.427 176.094 -0.003 0.000 1.053 315 V CA 1.455 63.754 62.300 -0.002 0.000 1.027 315 V CB -0.543 31.278 31.823 -0.003 0.000 0.646 315 V HN 0.386 nan 8.190 nan 0.000 0.447 316 I N -0.130 120.438 120.570 -0.004 0.000 2.264 316 I HA -0.188 3.982 4.170 0.000 0.000 0.248 316 I C 2.370 178.487 176.117 -0.000 0.000 1.111 316 I CA 1.395 62.692 61.300 -0.005 0.000 1.382 316 I CB -0.722 37.275 38.000 -0.004 0.000 1.060 316 I HN 0.247 nan 8.210 nan 0.000 0.418 317 K N 0.234 120.636 120.400 0.003 0.000 2.209 317 K HA -0.136 4.184 4.320 0.000 0.000 0.204 317 K C 1.760 178.363 176.600 0.006 0.000 1.048 317 K CA 1.132 57.423 56.287 0.007 0.000 0.940 317 K CB -0.664 31.841 32.500 0.009 0.000 0.729 317 K HN 0.361 nan 8.250 nan 0.000 0.451 318 N N 1.634 120.335 118.700 0.002 0.000 2.166 318 N HA -0.134 4.607 4.740 0.000 0.000 0.186 318 N C 1.033 176.542 175.510 -0.002 0.000 1.019 318 N CA 1.232 54.283 53.050 0.001 0.000 0.856 318 N CB -0.300 38.187 38.487 -0.001 0.000 0.993 318 N HN 0.147 nan 8.380 nan 0.000 0.426 319 D N 0.624 121.020 120.400 -0.006 0.000 2.254 319 D HA -0.161 4.479 4.640 0.000 0.000 0.201 319 D C 0.117 176.411 176.300 -0.009 0.000 0.998 319 D CA 1.107 55.099 54.000 -0.013 0.000 0.885 319 D CB -0.189 40.599 40.800 -0.020 0.000 0.915 319 D HN 0.484 nan 8.370 nan 0.000 0.460 320 E N -0.533 119.667 120.200 -0.000 0.000 2.341 320 E HA 0.304 4.655 4.350 0.000 0.000 0.279 320 E C 0.687 177.290 176.600 0.007 0.000 1.395 320 E CA -0.047 56.356 56.400 0.006 0.000 1.648 320 E CB 0.279 29.988 29.700 0.015 0.000 1.524 320 E HN 0.270 nan 8.360 nan 0.000 0.462 321 L N -0.500 120.724 121.223 0.002 0.000 2.249 321 L HA 0.353 4.693 4.340 0.000 0.000 0.204 321 L C 0.736 177.606 176.870 -0.000 0.000 1.135 321 L CA 0.219 55.060 54.840 0.003 0.000 1.070 321 L CB 0.595 42.656 42.059 0.003 0.000 2.194 321 L HN 0.235 nan 8.230 nan 0.000 0.504 322 E N 0.000 120.198 120.200 -0.004 0.000 2.725 322 E HA 0.000 4.350 4.350 0.000 0.000 0.291 322 E CA 0.000 nan 56.400 nan 0.000 0.976 322 E CB 0.000 nan 29.700 nan 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440