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 1w49_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 L 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 0.000 176.174 176.300 -0.210 0.000 1.140 1 M CA 0.000 55.220 55.300 -0.134 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.194 0.000 1.302 2 I N -0.758 119.660 120.570 -0.253 0.000 2.566 2 I HA 0.658 4.829 4.170 0.000 0.000 0.303 2 I C -1.086 174.771 176.117 -0.433 0.000 0.983 2 I CA -0.454 60.724 61.300 -0.203 0.000 1.235 2 I CB 1.322 39.263 38.000 -0.098 0.000 1.386 2 I HN 0.569 nan 8.210 nan 0.000 0.494 3 H N 5.192 124.209 119.070 -0.088 0.000 2.690 3 H HA 0.590 5.147 4.556 0.001 0.000 0.368 3 H C -0.975 174.075 175.328 -0.463 0.000 1.150 3 H CA -0.610 55.275 56.048 -0.271 0.000 1.174 3 H CB 2.544 32.136 29.762 -0.282 0.000 1.684 3 H HN 0.513 nan 8.280 nan 0.000 0.538 4 L N 2.530 123.502 121.223 -0.418 0.000 2.331 4 L HA 0.470 4.810 4.340 0.000 0.000 0.275 4 L C -1.050 175.499 176.870 -0.535 0.000 1.022 4 L CA -0.812 53.821 54.840 -0.346 0.000 0.812 4 L CB 0.981 42.954 42.059 -0.144 0.000 1.257 4 L HN 0.451 nan 8.230 nan 0.000 0.435 5 Y N -0.504 119.854 120.300 0.095 0.000 2.588 5 Y HA 0.471 5.022 4.550 0.001 0.000 0.343 5 Y C -0.654 175.289 175.900 0.073 0.000 1.065 5 Y CA -1.349 56.817 58.100 0.111 0.000 1.038 5 Y CB 1.809 40.380 38.460 0.184 0.000 1.297 5 Y HN 0.647 nan 8.280 nan 0.000 0.467 6 D N -0.540 120.021 120.400 0.269 0.000 2.687 6 D HA 0.606 5.246 4.640 0.000 0.000 0.264 6 D C 0.713 177.122 176.300 0.181 0.000 1.091 6 D CA -0.518 53.575 54.000 0.156 0.000 1.123 6 D CB 0.766 41.628 40.800 0.104 0.000 1.407 6 D HN 0.570 nan 8.370 nan 0.000 0.591 7 A N -0.131 122.759 122.820 0.117 0.000 1.917 7 A HA -0.244 4.076 4.320 0.000 0.000 0.219 7 A C 1.795 179.472 177.584 0.154 0.000 1.182 7 A CA 1.816 53.930 52.037 0.128 0.000 0.633 7 A CB -0.796 18.248 19.000 0.073 0.000 0.819 7 A HN 0.551 nan 8.150 nan 0.000 0.448 8 K N 0.063 120.534 120.400 0.117 0.000 2.031 8 K HA -0.099 4.221 4.320 0.000 0.000 0.205 8 K C 2.448 179.110 176.600 0.103 0.000 1.049 8 K CA 1.598 57.940 56.287 0.091 0.000 0.939 8 K CB -0.236 32.304 32.500 0.067 0.000 0.717 8 K HN 0.650 nan 8.250 nan 0.000 0.438 9 S N 0.674 116.468 115.700 0.156 0.000 2.402 9 S HA -0.138 4.332 4.470 0.000 0.000 0.229 9 S C 1.909 176.620 174.600 0.185 0.000 1.021 9 S CA 0.636 58.950 58.200 0.191 0.000 0.974 9 S CB -0.476 62.884 63.200 0.267 0.000 0.800 9 S HN 0.287 nan 8.310 nan 0.000 0.484 10 F N 3.010 122.982 119.950 0.037 0.000 2.146 10 F HA 0.218 4.745 4.527 0.000 0.000 0.298 10 F C 2.505 178.225 175.800 -0.133 0.000 1.096 10 F CA 0.666 58.560 58.000 -0.177 0.000 1.275 10 F CB -0.888 38.012 39.000 -0.166 0.000 1.008 10 F HN 0.273 nan 8.300 nan 0.000 0.480 11 A N 0.224 122.989 122.820 -0.092 0.000 1.933 11 A HA -0.179 4.142 4.320 0.000 0.000 0.218 11 A C 2.252 179.716 177.584 -0.199 0.000 1.175 11 A CA 1.684 53.620 52.037 -0.168 0.000 0.628 11 A CB -0.639 18.346 19.000 -0.025 0.000 0.814 11 A HN 0.447 nan 8.150 nan 0.000 0.444 12 K N -0.913 119.413 120.400 -0.122 0.000 2.097 12 K HA -0.081 4.239 4.320 0.000 0.000 0.205 12 K C 1.913 178.427 176.600 -0.143 0.000 1.050 12 K CA 1.276 57.507 56.287 -0.093 0.000 0.938 12 K CB -0.325 32.159 32.500 -0.026 0.000 0.718 12 K HN 0.422 nan 8.250 nan 0.000 0.442 13 L N 1.379 122.469 121.223 -0.221 0.000 2.046 13 L HA -0.142 4.198 4.340 0.000 0.000 0.208 13 L C 2.106 178.789 176.870 -0.312 0.000 1.077 13 L CA 1.653 56.336 54.840 -0.261 0.000 0.747 13 L CB -0.233 41.601 42.059 -0.375 0.000 0.896 13 L HN 0.007 nan 8.230 nan 0.000 0.432 14 R N -0.029 120.189 120.500 -0.469 0.000 2.096 14 R HA -0.015 4.325 4.340 0.000 0.000 0.235 14 R C 2.198 178.404 176.300 -0.156 0.000 1.127 14 R CA 1.305 57.186 56.100 -0.365 0.000 0.968 14 R CB -1.097 28.912 30.300 -0.485 0.000 0.861 14 R HN 0.560 nan 8.270 nan 0.000 0.440 15 A N 0.809 123.539 122.820 -0.149 0.000 1.969 15 A HA -0.027 4.293 4.320 0.000 0.000 0.218 15 A C 2.317 179.905 177.584 0.007 0.000 1.169 15 A CA 1.633 53.631 52.037 -0.065 0.000 0.635 15 A CB -0.384 18.567 19.000 -0.083 0.000 0.810 15 A HN 0.336 nan 8.150 nan 0.000 0.445 16 A N -0.644 122.150 122.820 -0.044 0.000 1.929 16 A HA -0.136 4.184 4.320 0.000 0.000 0.216 16 A C 2.102 179.664 177.584 -0.037 0.000 1.176 16 A CA 1.482 53.496 52.037 -0.038 0.000 0.628 16 A CB -0.476 18.483 19.000 -0.069 0.000 0.816 16 A HN 0.626 nan 8.150 nan 0.000 0.444 17 Q N -1.887 117.881 119.800 -0.053 0.000 2.079 17 Q HA -0.190 4.151 4.340 0.000 0.000 0.200 17 Q C 1.983 178.010 176.000 0.045 0.000 0.974 17 Q CA 1.761 57.533 55.803 -0.052 0.000 0.840 17 Q CB -0.394 28.297 28.738 -0.079 0.000 0.898 17 Q HN 0.805 nan 8.270 nan 0.000 0.430 18 Y N 0.961 121.260 120.300 -0.001 0.000 2.128 18 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 18 Y C 2.266 178.278 175.900 0.186 0.000 1.154 18 Y CA 1.574 59.753 58.100 0.131 0.000 1.149 18 Y CB -0.250 38.251 38.460 0.068 0.000 0.976 18 Y HN 0.125 nan 8.280 nan 0.000 0.505 19 A N 0.166 123.117 122.820 0.218 0.000 1.898 19 A HA -0.104 4.217 4.320 0.000 0.000 0.216 19 A C 2.361 179.955 177.584 0.016 0.000 1.181 19 A CA 1.578 53.688 52.037 0.122 0.000 0.620 19 A CB -1.462 17.590 19.000 0.087 0.000 0.819 19 A HN 0.577 nan 8.150 nan 0.000 0.442 20 A N -1.809 120.996 122.820 -0.025 0.000 2.076 20 A HA -0.034 4.287 4.320 0.000 0.000 0.220 20 A C 1.897 179.440 177.584 -0.068 0.000 1.160 20 A CA 1.761 53.744 52.037 -0.090 0.000 0.653 20 A CB -0.511 18.372 19.000 -0.194 0.000 0.801 20 A HN 0.749 nan 8.150 nan 0.000 0.455 21 F N -1.660 118.168 119.950 -0.203 0.000 2.480 21 F HA 0.158 4.686 4.527 0.000 0.000 0.280 21 F C 2.336 177.948 175.800 -0.312 0.000 1.002 21 F CA 0.990 58.815 58.000 -0.291 0.000 1.325 21 F CB -0.075 38.650 39.000 -0.457 0.000 1.134 21 F HN 0.261 nan 8.300 nan 0.000 0.646 22 H N -0.692 118.233 119.070 -0.242 0.000 2.428 22 H HA 0.009 4.565 4.556 0.000 0.000 0.296 22 H C 1.826 177.035 175.328 -0.200 0.000 1.062 22 H CA 2.069 57.948 56.048 -0.280 0.000 1.350 22 H CB -0.277 29.276 29.762 -0.350 0.000 1.403 22 H HN 0.404 nan 8.280 nan 0.000 0.533 23 T N -2.844 111.705 114.554 -0.007 0.000 2.954 23 T HA 0.057 4.408 4.350 0.000 0.000 0.252 23 T C 0.488 175.173 174.700 -0.024 0.000 0.983 23 T CA -0.418 61.681 62.100 -0.002 0.000 0.941 23 T CB 0.392 69.292 68.868 0.053 0.000 1.141 23 T HN -0.121 nan 8.240 nan 0.000 0.500 24 D N 2.756 123.136 120.400 -0.034 0.000 2.419 24 D HA 0.479 5.119 4.640 0.000 0.000 0.236 24 D C 0.396 176.682 176.300 -0.023 0.000 1.165 24 D CA 0.265 54.257 54.000 -0.012 0.000 0.882 24 D CB 0.646 41.449 40.800 0.004 0.000 1.201 24 D HN 0.583 nan 8.370 nan 0.000 0.443 25 A N 2.663 125.488 122.820 0.008 0.000 2.488 25 A HA 0.328 4.648 4.320 0.000 0.000 0.249 25 A C -2.123 175.470 177.584 0.015 0.000 1.083 25 A CA -0.987 51.054 52.037 0.008 0.000 0.768 25 A CB -0.194 18.820 19.000 0.024 0.000 1.017 25 A HN 0.311 nan 8.150 nan 0.000 0.496 26 P HA 0.210 nan 4.420 nan 0.000 0.261 26 P C 1.085 178.415 177.300 0.051 0.000 1.183 26 P CA 1.939 65.043 63.100 0.008 0.000 0.761 26 P CB 0.590 32.291 31.700 0.001 0.000 0.785 27 G N 2.752 111.603 108.800 0.085 0.000 2.179 27 G HA2 -0.327 3.634 3.960 0.000 0.000 0.260 27 G HA3 -0.327 3.634 3.960 0.000 0.000 0.260 27 G C 1.303 176.316 174.900 0.189 0.000 0.977 27 G CA 0.636 45.814 45.100 0.131 0.000 0.641 27 G HN 0.569 nan 8.290 nan 0.000 0.533 28 S N -1.212 114.588 115.700 0.167 0.000 2.402 28 S HA -0.096 4.374 4.470 0.000 0.000 0.229 28 S C 1.867 176.599 174.600 0.221 0.000 1.021 28 S CA 1.381 59.680 58.200 0.165 0.000 0.974 28 S CB -0.570 62.709 63.200 0.131 0.000 0.800 28 S HN 0.750 nan 8.310 nan 0.000 0.484 29 W N 1.238 122.594 121.300 0.093 0.000 2.381 29 W HA -0.141 4.520 4.660 0.000 0.000 0.301 29 W C 1.883 178.463 176.519 0.103 0.000 1.205 29 W CA 0.955 58.362 57.345 0.104 0.000 1.285 29 W CB -0.387 29.121 29.460 0.081 0.000 1.133 29 W HN 0.391 nan 8.180 nan 0.000 0.521 30 F N 2.254 122.213 119.950 0.016 0.000 2.102 30 F HA -0.263 4.264 4.527 0.001 0.000 0.298 30 F C 1.994 177.687 175.800 -0.179 0.000 1.105 30 F CA 2.454 60.394 58.000 -0.098 0.000 1.239 30 F CB -0.744 38.252 39.000 -0.006 0.000 0.991 30 F HN -0.265 nan 8.300 nan 0.000 0.474 31 D N -0.998 119.397 120.400 -0.007 0.000 2.117 31 D HA -0.238 4.402 4.640 0.000 0.000 0.197 31 D C 2.270 178.417 176.300 -0.256 0.000 0.987 31 D CA 1.631 55.568 54.000 -0.104 0.000 0.829 31 D CB -0.809 40.008 40.800 0.028 0.000 0.961 31 D HN 0.508 nan 8.370 nan 0.000 0.460 32 H N 0.390 119.242 119.070 -0.363 0.000 2.353 32 H HA -0.107 4.449 4.556 0.000 0.000 0.300 32 H C 1.805 176.769 175.328 -0.608 0.000 1.090 32 H CA 2.167 57.933 56.048 -0.471 0.000 1.327 32 H CB 0.262 29.678 29.762 -0.575 0.000 1.383 32 H HN 0.218 nan 8.280 nan 0.000 0.508 33 T N -2.086 111.853 114.554 -1.025 0.000 2.951 33 T HA -0.025 4.326 4.350 0.000 0.000 0.268 33 T C 2.268 176.509 174.700 -0.765 0.000 1.073 33 T CA 1.033 62.539 62.100 -0.990 0.000 1.134 33 T CB -0.367 67.954 68.868 -0.912 0.000 0.884 33 T HN 0.145 nan 8.240 nan 0.000 0.479 34 S N 1.371 116.627 115.700 -0.739 0.000 2.382 34 S HA 0.073 4.543 4.470 0.000 0.000 0.228 34 S C 2.371 176.722 174.600 -0.414 0.000 1.027 34 S CA 1.095 58.942 58.200 -0.588 0.000 0.991 34 S CB -0.986 61.875 63.200 -0.566 0.000 0.823 34 S HN 0.776 nan 8.310 nan 0.000 0.469 35 G N 1.018 109.573 108.800 -0.409 0.000 2.408 35 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 35 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 35 G C 1.416 176.127 174.900 -0.315 0.000 1.150 35 G CA 0.858 45.776 45.100 -0.303 0.000 0.776 35 G HN 0.428 nan 8.290 nan 0.000 0.542 36 V N 0.840 120.483 119.914 -0.451 0.000 2.358 36 V HA -0.089 4.031 4.120 0.000 0.000 0.246 36 V C 2.886 178.819 176.094 -0.268 0.000 1.047 36 V CA 1.279 63.358 62.300 -0.367 0.000 1.035 36 V CB -0.422 31.117 31.823 -0.473 0.000 0.658 36 V HN 0.323 nan 8.190 nan 0.000 0.452 37 L N 0.535 121.576 121.223 -0.304 0.000 2.017 37 L HA -0.208 4.133 4.340 0.000 0.000 0.208 37 L C 2.770 179.551 176.870 -0.148 0.000 1.073 37 L CA 2.169 56.883 54.840 -0.210 0.000 0.745 37 L CB -0.766 41.153 42.059 -0.234 0.000 0.894 37 L HN 0.534 nan 8.230 nan 0.000 0.432 38 E N -0.282 119.820 120.200 -0.163 0.000 2.268 38 E HA -0.194 4.156 4.350 0.000 0.000 0.195 38 E C 1.894 178.438 176.600 -0.092 0.000 0.995 38 E CA 1.333 57.664 56.400 -0.116 0.000 0.836 38 E CB -0.301 29.327 29.700 -0.119 0.000 0.763 38 E HN 0.482 nan 8.360 nan 0.000 0.491 39 S N 0.555 116.192 115.700 -0.105 0.000 2.603 39 S HA 0.099 4.569 4.470 0.000 0.000 0.220 39 S C 0.778 175.344 174.600 -0.057 0.000 0.967 39 S CA -0.503 57.651 58.200 -0.077 0.000 0.920 39 S CB 0.005 63.154 63.200 -0.084 0.000 0.773 39 S HN 0.067 nan 8.310 nan 0.000 0.529 40 V N 2.464 122.343 119.914 -0.058 0.000 2.775 40 V HA 0.184 4.305 4.120 0.000 0.000 0.299 40 V C 0.527 176.611 176.094 -0.017 0.000 1.062 40 V CA -0.541 61.738 62.300 -0.034 0.000 1.063 40 V CB 1.073 32.876 31.823 -0.033 0.000 0.994 40 V HN 0.529 nan 8.190 nan 0.000 0.483 41 E N 2.866 123.067 120.200 0.001 0.000 2.413 41 E HA 0.037 4.388 4.350 0.000 0.000 0.263 41 E C -0.351 176.259 176.600 0.017 0.000 1.015 41 E CA -0.152 56.256 56.400 0.013 0.000 0.916 41 E CB 0.319 30.038 29.700 0.032 0.000 0.947 41 E HN 0.595 nan 8.360 nan 0.000 0.440 42 D N 1.264 121.673 120.400 0.015 0.000 2.449 42 D HA 0.007 4.648 4.640 0.000 0.000 0.236 42 D C 1.143 177.465 176.300 0.038 0.000 1.149 42 D CA 1.231 55.241 54.000 0.016 0.000 0.878 42 D CB 0.997 41.804 40.800 0.011 0.000 1.198 42 D HN 0.790 nan 8.370 nan 0.000 0.446 43 G N 2.054 110.874 108.800 0.032 0.000 2.212 43 G HA2 -0.286 3.674 3.960 0.000 0.000 0.266 43 G HA3 -0.286 3.674 3.960 0.000 0.000 0.266 43 G C 0.546 175.477 174.900 0.050 0.000 0.978 43 G CA 0.495 45.629 45.100 0.058 0.000 0.632 43 G HN 0.557 nan 8.290 nan 0.000 0.537 44 T N 3.400 117.966 114.554 0.022 0.000 2.834 44 T HA 0.459 4.809 4.350 0.000 0.000 0.298 44 T C -2.157 172.448 174.700 -0.159 0.000 0.966 44 T CA -0.372 61.702 62.100 -0.044 0.000 1.141 44 T CB 1.531 70.403 68.868 0.006 0.000 0.905 44 T HN 0.107 nan 8.240 nan 0.000 0.535 45 P HA 0.113 nan 4.420 nan 0.000 0.271 45 P C 0.746 177.972 177.300 -0.124 0.000 1.226 45 P CA -0.244 62.679 63.100 -0.296 0.000 0.765 45 P CB 0.590 31.995 31.700 -0.490 0.000 0.835 46 V N 1.799 121.698 119.914 -0.025 0.000 3.572 46 V HA 0.391 4.511 4.120 0.000 0.000 0.260 46 V C 0.119 176.289 176.094 0.127 0.000 1.324 46 V CA 0.325 62.682 62.300 0.096 0.000 1.068 46 V CB -0.029 31.896 31.823 0.170 0.000 0.837 46 V HN 0.276 nan 8.190 nan 0.000 0.450 47 L N 1.350 122.562 121.223 -0.019 0.000 2.493 47 L HA 0.934 5.274 4.340 0.000 0.000 0.265 47 L C -0.737 176.061 176.870 -0.119 0.000 0.954 47 L CA -0.344 54.366 54.840 -0.217 0.000 0.844 47 L CB 1.791 43.562 42.059 -0.481 0.000 1.302 47 L HN 0.270 nan 8.230 nan 0.000 0.405 48 A N 5.728 128.437 122.820 -0.185 0.000 2.343 48 A HA 0.826 5.146 4.320 0.000 0.000 0.308 48 A C -1.386 176.138 177.584 -0.099 0.000 1.092 48 A CA -0.414 51.563 52.037 -0.101 0.000 0.751 48 A CB 1.085 20.003 19.000 -0.136 0.000 1.203 48 A HN 0.800 nan 8.150 nan 0.000 0.452 49 I N 1.894 122.453 120.570 -0.018 0.000 2.582 49 I HA 0.633 4.803 4.170 0.000 0.000 0.292 49 I C 0.533 176.679 176.117 0.048 0.000 1.066 49 I CA -0.651 60.631 61.300 -0.030 0.000 1.053 49 I CB 1.935 39.875 38.000 -0.100 0.000 1.241 49 I HN 0.765 nan 8.210 nan 0.000 0.421 50 G N 6.470 115.317 108.800 0.078 0.000 2.378 50 G HA2 0.447 4.408 3.960 0.000 0.000 0.255 50 G HA3 0.447 4.408 3.960 0.000 0.000 0.255 50 G C -0.036 175.016 174.900 0.254 0.000 1.270 50 G CA -0.290 44.904 45.100 0.156 0.000 0.876 50 G HN 0.598 nan 8.290 nan 0.000 0.521 51 V N 1.064 121.146 119.914 0.280 0.000 3.556 51 V HA 0.429 4.549 4.120 0.000 0.000 0.292 51 V C 1.584 177.923 176.094 0.410 0.000 1.030 51 V CA -0.118 62.411 62.300 0.382 0.000 1.009 51 V CB 1.069 33.090 31.823 0.329 0.000 1.242 51 V HN 0.834 nan 8.190 nan 0.000 0.431 52 E N 0.819 121.278 120.200 0.432 0.000 2.086 52 E HA -0.253 4.097 4.350 0.000 0.000 0.200 52 E C 2.103 178.721 176.600 0.031 0.000 1.012 52 E CA 2.241 58.701 56.400 0.100 0.000 0.812 52 E CB -0.217 29.567 29.700 0.139 0.000 0.743 52 E HN 1.006 nan 8.360 nan 0.000 0.453 53 S N -1.525 114.219 115.700 0.072 0.000 2.419 53 S HA -0.020 4.450 4.470 0.000 0.000 0.233 53 S C 1.654 176.266 174.600 0.020 0.000 1.016 53 S CA 1.176 59.388 58.200 0.019 0.000 0.974 53 S CB 0.197 63.387 63.200 -0.016 0.000 0.786 53 S HN 0.578 nan 8.310 nan 0.000 0.492 54 G N 0.298 109.136 108.800 0.064 0.000 2.255 54 G HA2 -0.142 3.819 3.960 0.000 0.000 0.196 54 G HA3 -0.142 3.819 3.960 0.000 0.000 0.196 54 G C -0.291 174.656 174.900 0.079 0.000 0.998 54 G CA 0.002 45.144 45.100 0.071 0.000 0.656 54 G HN 0.515 nan 8.290 nan 0.000 0.490 55 D N 0.859 121.299 120.400 0.066 0.000 2.384 55 D HA 0.643 5.284 4.640 0.000 0.000 0.244 55 D C 0.715 177.130 176.300 0.191 0.000 1.251 55 D CA 1.048 55.100 54.000 0.086 0.000 0.961 55 D CB 1.170 41.946 40.800 -0.040 0.000 1.116 55 D HN 0.826 nan 8.370 nan 0.000 0.484 56 A N 0.205 123.163 122.820 0.230 0.000 2.413 56 A HA 0.705 5.025 4.320 0.000 0.000 0.307 56 A C -0.388 177.282 177.584 0.145 0.000 1.087 56 A CA -0.757 51.381 52.037 0.168 0.000 0.750 56 A CB 0.898 19.949 19.000 0.085 0.000 1.296 56 A HN 0.518 nan 8.150 nan 0.000 0.423 57 I N -0.697 119.888 120.570 0.024 0.000 2.693 57 I HA 0.863 5.033 4.170 0.000 0.000 0.303 57 I C -0.988 175.005 176.117 -0.206 0.000 1.025 57 I CA -1.077 60.110 61.300 -0.188 0.000 1.086 57 I CB 1.904 39.741 38.000 -0.272 0.000 1.268 57 I HN 0.262 nan 8.210 nan 0.000 0.440 58 V N 4.150 123.827 119.914 -0.394 0.000 2.715 58 V HA 0.570 4.690 4.120 0.000 0.000 0.310 58 V C -0.708 175.052 176.094 -0.557 0.000 1.054 58 V CA -0.389 61.722 62.300 -0.314 0.000 0.928 58 V CB 1.711 33.391 31.823 -0.239 0.000 1.007 58 V HN 0.593 nan 8.190 nan 0.000 0.437 59 F N 1.536 121.388 119.950 -0.165 0.000 2.577 59 F HA 0.619 5.146 4.527 0.000 0.000 0.318 59 F C 0.069 175.798 175.800 -0.118 0.000 1.065 59 F CA -0.948 56.971 58.000 -0.135 0.000 0.929 59 F CB 1.692 40.614 39.000 -0.130 0.000 1.237 59 F HN 0.680 nan 8.300 nan 0.000 0.468 60 D N 0.031 120.486 120.400 0.093 0.000 2.529 60 D HA 0.196 4.836 4.640 0.000 0.000 0.273 60 D C 0.718 177.056 176.300 0.063 0.000 1.197 60 D CA -0.747 53.273 54.000 0.033 0.000 1.070 60 D CB 0.501 41.299 40.800 -0.003 0.000 1.134 60 D HN 0.626 nan 8.370 nan 0.000 0.590 61 K N -0.572 119.846 120.400 0.031 0.000 2.442 61 K HA -0.143 4.177 4.320 0.000 0.000 0.199 61 K C 0.159 176.764 176.600 0.009 0.000 1.044 61 K CA 1.182 57.481 56.287 0.020 0.000 0.941 61 K CB -0.625 31.867 32.500 -0.014 0.000 0.759 61 K HN 0.339 nan 8.250 nan 0.000 0.472 62 N N 0.528 119.240 118.700 0.019 0.000 2.251 62 N HA 0.231 4.971 4.740 0.000 0.000 0.217 62 N C -0.614 174.916 175.510 0.033 0.000 1.124 62 N CA 0.349 53.406 53.050 0.011 0.000 0.843 62 N CB 1.130 39.621 38.487 0.007 0.000 1.024 62 N HN 0.343 nan 8.380 nan 0.000 0.501 63 A N 0.322 123.178 122.820 0.060 0.000 2.869 63 A HA -0.202 4.118 4.320 0.000 0.000 0.280 63 A C -0.252 177.471 177.584 0.232 0.000 1.458 63 A CA 0.791 52.882 52.037 0.088 0.000 0.776 63 A CB -1.321 17.662 19.000 -0.029 0.000 1.028 63 A HN 0.256 nan 8.150 nan 0.000 0.547 64 Q N -0.134 119.789 119.800 0.205 0.000 2.316 64 Q HA 0.433 4.773 4.340 0.000 0.000 0.264 64 Q C 0.310 176.323 176.000 0.022 0.000 0.987 64 Q CA -0.488 55.389 55.803 0.124 0.000 0.852 64 Q CB 1.276 30.037 28.738 0.038 0.000 1.287 64 Q HN 0.619 nan 8.270 nan 0.000 0.448 65 R N 1.794 122.194 120.500 -0.167 0.000 2.570 65 R HA 0.229 4.569 4.340 0.000 0.000 0.277 65 R C -0.002 176.115 176.300 -0.306 0.000 1.039 65 R CA 0.164 55.955 56.100 -0.514 0.000 1.065 65 R CB 0.367 30.326 30.300 -0.567 0.000 0.964 65 R HN 0.491 nan 8.270 nan 0.000 0.428 66 I N 3.768 124.141 120.570 -0.329 0.000 2.321 66 I HA 0.032 4.202 4.170 0.000 0.000 0.291 66 I C 1.362 177.356 176.117 -0.204 0.000 0.998 66 I CA -0.294 60.888 61.300 -0.197 0.000 1.227 66 I CB 1.724 39.616 38.000 -0.179 0.000 1.368 66 I HN 0.509 nan 8.210 nan 0.000 0.466 67 V N 2.871 122.703 119.914 -0.137 0.000 3.125 67 V HA 0.479 4.599 4.120 0.000 0.000 0.249 67 V C 0.755 176.817 176.094 -0.053 0.000 1.113 67 V CA 0.327 62.551 62.300 -0.127 0.000 1.106 67 V CB -0.088 31.669 31.823 -0.110 0.000 0.768 67 V HN 0.683 nan 8.190 nan 0.000 0.468 68 A N -0.458 122.359 122.820 -0.005 0.000 2.408 68 A HA 0.781 5.101 4.320 0.000 0.000 0.295 68 A C -1.651 176.007 177.584 0.123 0.000 1.040 68 A CA -0.432 51.629 52.037 0.041 0.000 0.707 68 A CB 1.446 20.456 19.000 0.017 0.000 1.235 68 A HN 0.580 nan 8.150 nan 0.000 0.418 69 Y N 2.158 122.439 120.300 -0.032 0.000 2.298 69 Y HA 0.407 4.958 4.550 0.001 0.000 0.322 69 Y C -0.335 175.556 175.900 -0.015 0.000 1.138 69 Y CA -0.404 57.680 58.100 -0.026 0.000 1.127 69 Y CB 1.302 39.743 38.460 -0.033 0.000 1.178 69 Y HN 0.700 nan 8.280 nan 0.000 0.428 70 K N 3.930 124.176 120.400 -0.257 0.000 2.355 70 K HA 0.029 4.349 4.320 0.000 0.000 0.270 70 K C 0.007 176.475 176.600 -0.219 0.000 1.003 70 K CA -0.238 55.936 56.287 -0.189 0.000 0.957 70 K CB 0.584 32.980 32.500 -0.173 0.000 0.939 70 K HN 0.738 nan 8.250 nan 0.000 0.482 71 E N 2.427 122.587 120.200 -0.067 0.000 2.829 71 E HA -0.196 4.155 4.350 0.000 0.000 0.264 71 E C -0.653 175.919 176.600 -0.046 0.000 0.922 71 E CA 1.054 57.447 56.400 -0.011 0.000 0.960 71 E CB 0.445 30.146 29.700 0.001 0.000 0.918 71 E HN 0.194 nan 8.360 nan 0.000 0.497 72 K N 2.645 123.068 120.400 0.038 0.000 2.589 72 K HA 0.224 4.544 4.320 0.000 0.000 0.253 72 K C -1.716 174.941 176.600 0.093 0.000 0.974 72 K CA -0.537 55.777 56.287 0.045 0.000 0.835 72 K CB 1.841 34.374 32.500 0.054 0.000 1.272 72 K HN 0.452 nan 8.250 nan 0.000 0.444 73 S N 1.139 116.876 115.700 0.061 0.000 2.638 73 S HA 0.711 5.181 4.470 0.000 0.000 0.298 73 S C -0.838 173.799 174.600 0.060 0.000 1.111 73 S CA -0.681 57.557 58.200 0.064 0.000 1.027 73 S CB 1.998 65.226 63.200 0.046 0.000 1.064 73 S HN 0.307 nan 8.310 nan 0.000 0.525 74 V N 2.158 122.110 119.914 0.062 0.000 2.668 74 V HA 0.402 4.523 4.120 0.000 0.000 0.304 74 V C -0.435 175.687 176.094 0.048 0.000 1.071 74 V CA -0.857 61.476 62.300 0.055 0.000 0.894 74 V CB 1.893 33.755 31.823 0.066 0.000 1.008 74 V HN 0.813 nan 8.190 nan 0.000 0.425 75 K N 3.663 124.085 120.400 0.036 0.000 2.227 75 K HA 0.773 5.094 4.320 0.000 0.000 0.280 75 K C 0.294 176.909 176.600 0.026 0.000 1.041 75 K CA -0.083 56.221 56.287 0.027 0.000 0.905 75 K CB 1.432 33.944 32.500 0.020 0.000 1.068 75 K HN 0.870 nan 8.250 nan 0.000 0.470 76 A N 3.231 126.063 122.820 0.021 0.000 2.336 76 A HA 0.121 4.441 4.320 0.000 0.000 0.278 76 A C 1.053 178.640 177.584 0.004 0.000 1.371 76 A CA -0.065 51.982 52.037 0.016 0.000 0.842 76 A CB 0.180 19.186 19.000 0.009 0.000 1.363 76 A HN 1.015 nan 8.150 nan 0.000 0.517 77 E N -0.567 119.632 120.200 -0.003 0.000 2.028 77 E HA -0.189 4.161 4.350 0.000 0.000 0.190 77 E C 0.848 177.430 176.600 -0.030 0.000 0.984 77 E CA 1.257 57.652 56.400 -0.009 0.000 0.800 77 E CB -0.153 29.547 29.700 -0.001 0.000 0.758 77 E HN 0.751 nan 8.360 nan 0.000 0.448 78 D N -0.982 119.382 120.400 -0.060 0.000 2.390 78 D HA -0.030 4.611 4.640 0.000 0.000 0.235 78 D C 1.172 177.447 176.300 -0.041 0.000 1.040 78 D CA 0.933 54.892 54.000 -0.069 0.000 0.923 78 D CB -0.063 40.669 40.800 -0.113 0.000 0.886 78 D HN 0.405 nan 8.370 nan 0.000 0.532 79 G N 0.050 108.835 108.800 -0.025 0.000 2.199 79 G HA2 -0.325 3.636 3.960 0.000 0.000 0.254 79 G HA3 -0.325 3.636 3.960 0.000 0.000 0.254 79 G C 0.502 175.397 174.900 -0.008 0.000 0.982 79 G CA 0.537 45.629 45.100 -0.012 0.000 0.632 79 G HN 0.857 nan 8.290 nan 0.000 0.529 80 S N -0.882 114.810 115.700 -0.014 0.000 2.589 80 S HA 0.611 5.081 4.470 0.000 0.000 0.265 80 S C 0.136 174.742 174.600 0.010 0.000 1.342 80 S CA 0.160 58.357 58.200 -0.005 0.000 1.005 80 S CB 2.244 65.434 63.200 -0.016 0.000 0.909 80 S HN 1.163 nan 8.310 nan 0.000 0.555 81 V N 1.263 121.189 119.914 0.021 0.000 2.588 81 V HA 0.611 4.731 4.120 0.000 0.000 0.304 81 V C -0.061 176.065 176.094 0.053 0.000 1.042 81 V CA -0.713 61.608 62.300 0.035 0.000 0.877 81 V CB 1.809 33.651 31.823 0.032 0.000 0.996 81 V HN 1.000 nan 8.190 nan 0.000 0.425 82 S N 3.727 119.470 115.700 0.071 0.000 2.437 82 S HA 0.764 5.234 4.470 0.000 0.000 0.305 82 S C -0.853 173.807 174.600 0.100 0.000 1.109 82 S CA -0.421 57.843 58.200 0.106 0.000 1.099 82 S CB 1.184 64.463 63.200 0.132 0.000 1.004 82 S HN 0.512 nan 8.310 nan 0.000 0.475 83 V N 5.636 125.614 119.914 0.106 0.000 2.487 83 V HA 0.594 4.714 4.120 0.000 0.000 0.298 83 V C -0.574 175.579 176.094 0.097 0.000 1.028 83 V CA -0.676 61.681 62.300 0.095 0.000 0.860 83 V CB 1.736 33.605 31.823 0.076 0.000 0.991 83 V HN 0.718 nan 8.190 nan 0.000 0.427 84 V N 4.391 124.377 119.914 0.120 0.000 2.604 84 V HA 0.659 4.779 4.120 0.000 0.000 0.305 84 V C -0.472 175.746 176.094 0.207 0.000 1.043 84 V CA -0.440 61.927 62.300 0.113 0.000 0.888 84 V CB 1.803 33.657 31.823 0.051 0.000 0.995 84 V HN 0.942 nan 8.190 nan 0.000 0.429 85 Q N 2.839 122.735 119.800 0.160 0.000 2.313 85 Q HA 0.595 4.935 4.340 0.000 0.000 0.260 85 Q C -2.358 173.722 176.000 0.132 0.000 0.972 85 Q CA -0.336 55.579 55.803 0.187 0.000 0.886 85 Q CB 2.646 31.448 28.738 0.106 0.000 1.373 85 Q HN 0.575 nan 8.270 nan 0.000 0.416 86 V N 2.984 122.994 119.914 0.159 0.000 2.495 86 V HA 0.583 4.703 4.120 0.000 0.000 0.298 86 V C -0.644 175.495 176.094 0.076 0.000 1.031 86 V CA -0.586 61.764 62.300 0.083 0.000 0.871 86 V CB 1.808 33.651 31.823 0.033 0.000 0.988 86 V HN 0.770 nan 8.190 nan 0.000 0.432 87 E N 2.846 123.087 120.200 0.069 0.000 2.290 87 E HA 0.423 4.773 4.350 0.000 0.000 0.274 87 E C -0.509 176.143 176.600 0.086 0.000 0.889 87 E CA -0.699 55.740 56.400 0.065 0.000 0.760 87 E CB 1.241 30.980 29.700 0.065 0.000 1.206 87 E HN 0.771 nan 8.360 nan 0.000 0.419 88 N N 2.443 121.177 118.700 0.057 0.000 2.727 88 N HA -0.262 4.478 4.740 0.000 0.000 0.249 88 N C 0.530 176.072 175.510 0.054 0.000 1.048 88 N CA 1.399 54.493 53.050 0.073 0.000 0.714 88 N CB -1.040 37.520 38.487 0.122 0.000 0.959 88 N HN 0.906 nan 8.380 nan 0.000 0.544 89 G N -2.952 105.794 108.800 -0.090 0.000 2.179 89 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 89 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 89 G C -0.019 174.512 174.900 -0.614 0.000 0.977 89 G CA 0.424 45.308 45.100 -0.360 0.000 0.641 89 G HN 0.418 nan 8.290 nan 0.000 0.533 90 F N -0.141 119.782 119.950 -0.045 0.000 2.563 90 F HA 0.682 5.209 4.527 0.000 0.000 0.316 90 F C 0.598 176.380 175.800 -0.030 0.000 1.076 90 F CA -1.072 56.904 58.000 -0.040 0.000 0.921 90 F CB 1.736 40.724 39.000 -0.019 0.000 1.209 90 F HN 0.090 nan 8.300 nan 0.000 0.462 91 M N 3.141 122.832 119.600 0.151 0.000 2.252 91 M HA 0.047 4.527 4.480 0.000 0.000 0.348 91 M C 0.617 176.977 176.300 0.099 0.000 1.334 91 M CA 0.290 55.637 55.300 0.078 0.000 1.071 91 M CB 0.804 33.429 32.600 0.042 0.000 1.763 91 M HN 0.729 nan 8.290 nan 0.000 0.452 92 K N 3.257 123.704 120.400 0.078 0.000 2.329 92 K HA 0.238 4.559 4.320 0.000 0.000 0.198 92 K C -0.415 176.219 176.600 0.058 0.000 1.085 92 K CA 1.087 57.415 56.287 0.068 0.000 0.961 92 K CB 0.752 33.290 32.500 0.065 0.000 0.971 92 K HN 0.789 nan 8.250 nan 0.000 0.502 93 Q N -0.847 118.989 119.800 0.060 0.000 2.331 93 Q HA 0.576 4.917 4.340 0.000 0.000 0.272 93 Q C -0.874 175.155 176.000 0.050 0.000 1.062 93 Q CA -0.559 55.279 55.803 0.059 0.000 0.806 93 Q CB 2.421 31.198 28.738 0.064 0.000 1.312 93 Q HN 0.350 nan 8.270 nan 0.000 0.431 94 G N 1.241 110.075 108.800 0.058 0.000 2.325 94 G HA2 0.034 3.994 3.960 0.000 0.000 0.285 94 G HA3 0.034 3.994 3.960 0.000 0.000 0.285 94 G C -1.706 173.237 174.900 0.072 0.000 1.303 94 G CA -0.689 44.429 45.100 0.030 0.000 0.970 94 G HN 0.798 nan 8.290 nan 0.000 0.490 95 H N -0.690 118.402 119.070 0.037 0.000 2.949 95 H HA 0.738 5.295 4.556 0.000 0.000 0.356 95 H C -0.405 174.937 175.328 0.024 0.000 1.212 95 H CA -0.919 55.151 56.048 0.037 0.000 1.136 95 H CB 1.142 30.930 29.762 0.043 0.000 1.869 95 H HN 0.694 nan 8.280 nan 0.000 0.556 96 R N 0.034 120.622 120.500 0.146 0.000 2.531 96 R HA 0.483 4.823 4.340 0.000 0.000 0.273 96 R C 0.283 176.662 176.300 0.131 0.000 1.070 96 R CA 0.390 56.523 56.100 0.056 0.000 1.112 96 R CB 0.931 31.271 30.300 0.067 0.000 1.049 96 R HN 1.011 nan 8.270 nan 0.000 0.508 97 G N 1.180 109.955 108.800 -0.042 0.000 2.396 97 G HA2 -0.195 3.766 3.960 0.000 0.000 0.254 97 G HA3 -0.195 3.766 3.960 0.000 0.000 0.254 97 G C -1.514 173.282 174.900 -0.173 0.000 1.248 97 G CA -0.925 44.134 45.100 -0.070 0.000 1.033 97 G HN 0.562 nan 8.290 nan 0.000 0.502 98 W N 0.465 121.831 121.300 0.111 0.000 2.253 98 W HA 0.559 5.219 4.660 0.000 0.000 0.322 98 W C 1.588 178.162 176.519 0.091 0.000 1.342 98 W CA -0.464 56.923 57.345 0.070 0.000 1.218 98 W CB 0.597 30.100 29.460 0.072 0.000 1.205 98 W HN 0.412 nan 8.180 nan 0.000 0.551 99 L N 4.348 125.698 121.223 0.212 0.000 2.567 99 L HA 0.107 4.448 4.340 0.000 0.000 0.225 99 L C 0.381 177.338 176.870 0.144 0.000 1.119 99 L CA -0.040 54.847 54.840 0.079 0.000 0.871 99 L CB -0.679 41.338 42.059 -0.069 0.000 1.036 99 L HN 0.266 nan 8.230 nan 0.000 0.459 100 V N -4.668 115.364 119.914 0.196 0.000 2.864 100 V HA 0.464 4.584 4.120 0.000 0.000 0.314 100 V C -0.828 175.340 176.094 0.123 0.000 1.073 100 V CA -1.103 61.270 62.300 0.121 0.000 0.956 100 V CB 2.278 34.138 31.823 0.061 0.000 1.023 100 V HN -0.086 nan 8.190 nan 0.000 0.435 101 D N 1.899 122.347 120.400 0.080 0.000 2.338 101 D HA 0.328 4.968 4.640 0.000 0.000 0.255 101 D C 0.661 176.965 176.300 0.007 0.000 1.237 101 D CA 0.135 54.181 54.000 0.076 0.000 0.883 101 D CB 0.871 41.723 40.800 0.087 0.000 1.087 101 D HN 0.613 nan 8.370 nan 0.000 0.485 102 L N 2.615 123.826 121.223 -0.021 0.000 2.463 102 L HA 0.061 4.402 4.340 0.000 0.000 0.219 102 L C 2.009 178.956 176.870 0.129 0.000 1.088 102 L CA 0.714 55.484 54.840 -0.117 0.000 0.849 102 L CB -0.059 41.801 42.059 -0.330 0.000 1.012 102 L HN 0.498 nan 8.230 nan 0.000 0.468 103 T N -4.135 110.553 114.554 0.223 0.000 3.038 103 T HA 0.393 4.743 4.350 0.000 0.000 0.244 103 T C 1.333 176.188 174.700 0.259 0.000 1.016 103 T CA 0.511 62.821 62.100 0.350 0.000 1.098 103 T CB 0.586 69.599 68.868 0.241 0.000 0.954 103 T HN 0.349 nan 8.240 nan 0.000 0.469 104 G N 1.961 110.878 108.800 0.195 0.000 2.531 104 G HA2 -0.319 3.641 3.960 0.000 0.000 0.274 104 G HA3 -0.319 3.641 3.960 0.000 0.000 0.274 104 G C 0.522 175.521 174.900 0.166 0.000 1.159 104 G CA 0.367 45.571 45.100 0.174 0.000 0.969 104 G HN 0.465 nan 8.290 nan 0.000 0.554 105 E N -0.146 120.120 120.200 0.109 0.000 2.358 105 E HA 0.108 4.459 4.350 0.000 0.000 0.195 105 E C 1.119 177.656 176.600 -0.104 0.000 1.010 105 E CA 0.093 56.479 56.400 -0.023 0.000 0.856 105 E CB 0.100 29.814 29.700 0.025 0.000 0.795 105 E HN 0.257 nan 8.360 nan 0.000 0.504 106 L N 2.310 123.521 121.223 -0.019 0.000 2.395 106 L HA 0.094 4.434 4.340 0.000 0.000 0.268 106 L C -0.283 176.529 176.870 -0.097 0.000 1.223 106 L CA -0.209 54.585 54.840 -0.076 0.000 1.093 106 L CB -0.069 41.941 42.059 -0.081 0.000 1.349 106 L HN -0.216 nan 8.230 nan 0.000 0.427 107 V N 0.772 120.624 119.914 -0.103 0.000 3.166 107 V HA 0.947 5.067 4.120 0.000 0.000 0.317 107 V C 0.939 176.988 176.094 -0.074 0.000 1.136 107 V CA -0.331 61.934 62.300 -0.059 0.000 1.035 107 V CB 1.100 32.923 31.823 0.000 0.000 1.110 107 V HN 0.757 nan 8.190 nan 0.000 0.450 108 G N -0.270 108.507 108.800 -0.040 0.000 2.176 108 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 108 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 108 G C 0.120 174.971 174.900 -0.081 0.000 1.024 108 G CA 0.214 45.289 45.100 -0.042 0.000 0.755 108 G HN 1.136 nan 8.290 nan 0.000 0.507 109 C N -0.291 118.936 119.300 -0.121 0.000 2.401 109 C HA 0.830 5.290 4.460 0.000 0.000 0.356 109 C C 0.959 175.881 174.990 -0.113 0.000 1.192 109 C CA -0.216 58.709 59.018 -0.155 0.000 2.028 109 C CB 1.977 29.540 27.740 -0.296 0.000 2.344 109 C HN 0.488 nan 8.230 nan 0.000 0.525 110 S N 1.778 117.429 115.700 -0.081 0.000 2.060 110 S HA 0.271 4.741 4.470 0.000 0.000 0.156 110 S C -2.740 171.895 174.600 0.058 0.000 1.690 110 S CA -0.413 57.782 58.200 -0.009 0.000 1.238 110 S CB 0.137 63.312 63.200 -0.041 0.000 1.150 110 S HN 0.575 nan 8.310 nan 0.000 0.437 111 P HA -0.057 nan 4.420 nan 0.000 0.258 111 P C 0.187 177.532 177.300 0.074 0.000 1.172 111 P CA 0.117 63.195 63.100 -0.038 0.000 0.762 111 P CB 0.350 31.983 31.700 -0.111 0.000 0.764 112 V N 5.824 125.734 119.914 -0.007 0.000 2.539 112 V HA -0.076 4.044 4.120 0.000 0.000 0.300 112 V C 1.245 177.363 176.094 0.040 0.000 1.019 112 V CA 0.788 63.036 62.300 -0.086 0.000 1.160 112 V CB 0.610 32.254 31.823 -0.298 0.000 0.901 112 V HN 0.428 nan 8.190 nan 0.000 0.481 113 V N 6.350 126.312 119.914 0.079 0.000 3.125 113 V HA 0.648 4.769 4.120 0.000 0.000 0.249 113 V C 0.757 176.882 176.094 0.051 0.000 1.113 113 V CA 1.238 63.590 62.300 0.087 0.000 1.106 113 V CB 0.276 32.151 31.823 0.088 0.000 0.768 113 V HN 1.361 nan 8.190 nan 0.000 0.468 114 A N -0.295 122.571 122.820 0.075 0.000 2.567 114 A HA 0.682 5.002 4.320 0.000 0.000 0.291 114 A C -1.191 176.487 177.584 0.156 0.000 1.048 114 A CA -0.388 51.696 52.037 0.079 0.000 0.661 114 A CB 1.206 20.224 19.000 0.031 0.000 1.288 114 A HN 0.276 nan 8.150 nan 0.000 0.424 115 E N -0.012 120.280 120.200 0.152 0.000 2.234 115 E HA 0.705 5.055 4.350 0.000 0.000 0.266 115 E C -1.920 174.848 176.600 0.279 0.000 0.877 115 E CA -0.412 56.101 56.400 0.188 0.000 0.758 115 E CB 1.434 31.167 29.700 0.055 0.000 1.170 115 E HN 0.911 nan 8.360 nan 0.000 0.415 116 F N 3.015 123.070 119.950 0.176 0.000 2.615 116 F HA 0.483 5.010 4.527 0.000 0.000 0.312 116 F C 0.542 176.432 175.800 0.151 0.000 1.119 116 F CA 0.217 58.286 58.000 0.114 0.000 0.979 116 F CB 1.987 41.002 39.000 0.025 0.000 1.266 116 F HN 0.621 nan 8.300 nan 0.000 0.444 117 G N 2.819 111.145 108.800 -0.791 0.000 2.296 117 G HA2 0.105 4.065 3.960 0.000 0.000 0.282 117 G HA3 0.105 4.065 3.960 0.000 0.000 0.282 117 G C 1.141 175.840 174.900 -0.336 0.000 1.014 117 G CA 1.064 45.825 45.100 -0.566 0.000 0.812 117 G HN 2.406 nan 8.290 nan 0.000 0.508 118 G N -1.960 106.662 108.800 -0.297 0.000 2.157 118 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 118 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 118 G C 0.051 174.635 174.900 -0.527 0.000 0.979 118 G CA 0.738 45.611 45.100 -0.379 0.000 0.650 118 G HN 1.365 nan 8.290 nan 0.000 0.529 119 H N -0.261 118.744 119.070 -0.109 0.000 2.637 119 H HA 0.485 5.042 4.556 0.000 0.000 0.363 119 H C 0.309 175.549 175.328 -0.146 0.000 1.131 119 H CA -0.691 55.207 56.048 -0.249 0.000 1.183 119 H CB 1.242 30.615 29.762 -0.648 0.000 1.637 119 H HN 0.226 nan 8.280 nan 0.000 0.531 120 R N 1.989 122.432 120.500 -0.095 0.000 2.357 120 R HA 0.295 4.636 4.340 0.000 0.000 0.296 120 R C -0.809 175.401 176.300 -0.150 0.000 1.052 120 R CA -0.374 55.639 56.100 -0.146 0.000 0.988 120 R CB 0.817 30.822 30.300 -0.492 0.000 1.025 120 R HN 0.469 nan 8.270 nan 0.000 0.469 121 Y N 0.215 120.558 120.300 0.071 0.000 2.409 121 Y HA 0.443 4.993 4.550 0.000 0.000 0.339 121 Y C 0.361 176.365 175.900 0.174 0.000 1.033 121 Y CA -0.799 57.400 58.100 0.166 0.000 1.094 121 Y CB 2.004 40.528 38.460 0.107 0.000 1.210 121 Y HN 0.614 nan 8.280 nan 0.000 0.456 122 A N 1.768 124.813 122.820 0.375 0.000 2.304 122 A HA 0.589 4.909 4.320 0.000 0.000 0.301 122 A C 0.157 177.857 177.584 0.193 0.000 1.132 122 A CA -0.482 51.737 52.037 0.303 0.000 0.819 122 A CB 0.172 19.306 19.000 0.223 0.000 1.094 122 A HN 0.794 nan 8.150 nan 0.000 0.492 123 S N 1.064 116.860 115.700 0.160 0.000 2.640 123 S HA 0.791 5.261 4.470 0.000 0.000 0.262 123 S C 0.780 175.449 174.600 0.115 0.000 1.232 123 S CA 0.187 58.469 58.200 0.138 0.000 0.988 123 S CB 0.443 63.747 63.200 0.173 0.000 1.034 123 S HN 2.697 nan 8.310 nan 0.000 0.569 124 G N -0.135 108.734 108.800 0.115 0.000 2.472 124 G HA2 -0.039 3.921 3.960 0.000 0.000 0.205 124 G HA3 -0.039 3.921 3.960 0.000 0.000 0.205 124 G C -0.667 174.276 174.900 0.071 0.000 1.270 124 G CA -0.215 44.942 45.100 0.095 0.000 0.974 124 G HN 1.188 nan 8.290 nan 0.000 0.542 125 M N 0.366 119.998 119.600 0.053 0.000 2.209 125 M HA 0.681 5.161 4.480 0.000 0.000 0.355 125 M C -0.525 175.794 176.300 0.032 0.000 1.171 125 M CA -0.701 54.622 55.300 0.038 0.000 1.069 125 M CB 1.624 34.243 32.600 0.031 0.000 1.622 125 M HN 0.630 nan 8.290 nan 0.000 0.459 126 V N 6.842 126.771 119.914 0.024 0.000 2.409 126 V HA 0.457 4.577 4.120 0.000 0.000 0.291 126 V C -0.140 175.962 176.094 0.014 0.000 1.020 126 V CA -0.646 61.666 62.300 0.020 0.000 0.848 126 V CB 1.398 33.229 31.823 0.013 0.000 0.990 126 V HN 0.780 nan 8.190 nan 0.000 0.430 127 I N 4.975 125.559 120.570 0.024 0.000 2.336 127 I HA 0.379 4.549 4.170 0.000 0.000 0.292 127 I C -0.455 175.685 176.117 0.039 0.000 0.991 127 I CA -0.564 60.757 61.300 0.034 0.000 1.227 127 I CB 1.998 40.025 38.000 0.045 0.000 1.366 127 I HN 0.286 nan 8.210 nan 0.000 0.466 128 V N 6.151 126.087 119.914 0.035 0.000 2.328 128 V HA 0.441 4.562 4.120 0.000 0.000 0.278 128 V C 0.161 176.336 176.094 0.135 0.000 1.021 128 V CA -0.036 62.296 62.300 0.053 0.000 0.838 128 V CB 1.332 33.118 31.823 -0.061 0.000 0.999 128 V HN 0.891 nan 8.190 nan 0.000 0.447 129 T N 2.867 117.545 114.554 0.207 0.000 2.618 129 T HA 0.879 5.230 4.350 0.000 0.000 0.293 129 T C -0.326 174.484 174.700 0.184 0.000 1.093 129 T CA 0.352 62.560 62.100 0.180 0.000 1.061 129 T CB 1.691 70.623 68.868 0.106 0.000 1.498 129 T HN 1.638 nan 8.240 nan 0.000 0.494 130 G N 0.882 109.736 108.800 0.090 0.000 2.392 130 G HA2 0.218 4.179 3.960 0.000 0.000 0.677 130 G HA3 0.218 4.179 3.960 0.000 0.000 0.677 130 G C -1.557 173.340 174.900 -0.006 0.000 1.334 130 G CA -0.574 44.536 45.100 0.017 0.000 0.961 130 G HN 0.742 nan 8.290 nan 0.000 0.616 131 K N -0.488 119.887 120.400 -0.042 0.000 2.288 131 K HA 0.826 5.146 4.320 0.000 0.000 0.234 131 K C 0.669 177.224 176.600 -0.074 0.000 1.037 131 K CA 0.267 56.531 56.287 -0.037 0.000 0.914 131 K CB 1.560 34.043 32.500 -0.028 0.000 1.197 131 K HN 2.333 nan 8.250 nan 0.000 0.471 132 G N 0.419 109.186 108.800 -0.055 0.000 2.631 132 G HA2 -0.203 3.757 3.960 0.000 0.000 0.504 132 G HA3 -0.203 3.757 3.960 0.000 0.000 0.504 132 G C -0.183 174.686 174.900 -0.052 0.000 1.306 132 G CA -0.503 44.556 45.100 -0.070 0.000 0.897 132 G HN 0.586 nan 8.290 nan 0.000 0.520 133 N N 0.013 118.683 118.700 -0.051 0.000 2.457 133 N HA 0.045 4.785 4.740 0.000 0.000 0.180 133 N C 1.225 176.747 175.510 0.020 0.000 1.050 133 N CA 1.072 54.115 53.050 -0.012 0.000 0.906 133 N CB -0.031 38.453 38.487 -0.006 0.000 0.968 133 N HN 0.548 nan 8.380 nan 0.000 0.445 134 S N 0.616 116.286 115.700 -0.048 0.000 2.515 134 S HA 0.227 4.697 4.470 0.000 0.000 0.285 134 S C 0.870 175.610 174.600 0.233 0.000 1.265 134 S CA -0.548 57.670 58.200 0.029 0.000 1.079 134 S CB 0.584 63.549 63.200 -0.391 0.000 0.877 134 S HN 0.278 nan 8.310 nan 0.000 0.493 135 G N 2.736 111.764 108.800 0.380 0.000 2.380 135 G HA2 0.190 4.150 3.960 0.000 0.000 0.262 135 G HA3 0.190 4.150 3.960 0.000 0.000 0.262 135 G C 0.582 175.734 174.900 0.421 0.000 1.243 135 G CA -0.617 44.699 45.100 0.359 0.000 0.865 135 G HN 0.723 nan 8.290 nan 0.000 0.513 136 K N 1.506 122.101 120.400 0.324 0.000 2.076 136 K HA -0.051 4.270 4.320 0.000 0.000 0.204 136 K C 2.689 179.346 176.600 0.094 0.000 1.051 136 K CA 1.306 57.725 56.287 0.219 0.000 0.949 136 K CB -0.122 32.504 32.500 0.210 0.000 0.726 136 K HN 0.457 nan 8.250 nan 0.000 0.443 137 T N 1.935 116.574 114.554 0.141 0.000 2.684 137 T HA -0.093 4.257 4.350 0.000 0.000 0.267 137 T C -1.066 173.750 174.700 0.193 0.000 1.036 137 T CA 1.400 63.603 62.100 0.172 0.000 1.148 137 T CB -0.837 68.147 68.868 0.194 0.000 0.863 137 T HN 0.088 nan 8.240 nan 0.000 0.436 138 P HA -0.017 nan 4.420 nan 0.000 0.217 138 P C 1.678 178.969 177.300 -0.015 0.000 1.150 138 P CA 0.516 63.701 63.100 0.142 0.000 0.832 138 P CB -0.111 31.741 31.700 0.255 0.000 0.787 139 L N 0.432 121.579 121.223 -0.128 0.000 2.027 139 L HA -0.097 4.243 4.340 0.000 0.000 0.206 139 L C 2.157 178.815 176.870 -0.352 0.000 1.074 139 L CA 2.154 56.762 54.840 -0.386 0.000 0.745 139 L CB -1.307 40.262 42.059 -0.817 0.000 0.898 139 L HN -0.056 nan 8.230 nan 0.000 0.433 140 V N -2.565 117.186 119.914 -0.270 0.000 2.392 140 V HA -0.276 3.845 4.120 0.000 0.000 0.249 140 V C 2.519 178.375 176.094 -0.397 0.000 1.059 140 V CA 1.648 63.762 62.300 -0.309 0.000 1.051 140 V CB -1.255 30.420 31.823 -0.246 0.000 0.658 140 V HN 0.474 nan 8.190 nan 0.000 0.455 141 H N 0.786 119.728 119.070 -0.214 0.000 2.395 141 H HA 0.164 4.720 4.556 0.001 0.000 0.299 141 H C 2.509 177.599 175.328 -0.396 0.000 1.070 141 H CA 1.760 57.656 56.048 -0.253 0.000 1.356 141 H CB -0.076 29.675 29.762 -0.019 0.000 1.401 141 H HN 0.590 nan 8.280 nan 0.000 0.524 142 A N 1.064 123.758 122.820 -0.209 0.000 1.898 142 A HA -0.075 4.245 4.320 0.000 0.000 0.216 142 A C 2.601 179.926 177.584 -0.432 0.000 1.181 142 A CA 0.661 52.536 52.037 -0.270 0.000 0.620 142 A CB -0.741 18.119 19.000 -0.234 0.000 0.819 142 A HN 0.286 nan 8.150 nan 0.000 0.442 143 L N -0.738 120.203 121.223 -0.471 0.000 2.093 143 L HA -0.116 4.225 4.340 0.000 0.000 0.208 143 L C 2.675 179.187 176.870 -0.597 0.000 1.085 143 L CA 1.257 55.774 54.840 -0.539 0.000 0.755 143 L CB -0.654 41.128 42.059 -0.460 0.000 0.904 143 L HN 0.508 nan 8.230 nan 0.000 0.435 144 G N -1.007 107.374 108.800 -0.697 0.000 2.418 144 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 144 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 144 G C 1.494 175.889 174.900 -0.841 0.000 1.158 144 G CA 0.405 44.972 45.100 -0.888 0.000 0.771 144 G HN 0.280 nan 8.290 nan 0.000 0.545 145 E N 0.977 120.697 120.200 -0.801 0.000 2.107 145 E HA 0.014 4.364 4.350 0.000 0.000 0.191 145 E C 2.772 179.170 176.600 -0.337 0.000 0.982 145 E CA 0.990 57.187 56.400 -0.339 0.000 0.809 145 E CB -0.222 29.385 29.700 -0.155 0.000 0.756 145 E HN 0.289 nan 8.360 nan 0.000 0.459 146 A N 1.117 123.603 122.820 -0.557 0.000 1.898 146 A HA -0.068 4.252 4.320 0.000 0.000 0.216 146 A C 2.362 179.565 177.584 -0.636 0.000 1.181 146 A CA 0.936 52.453 52.037 -0.867 0.000 0.620 146 A CB -0.546 17.428 19.000 -1.710 0.000 0.819 146 A HN 0.279 nan 8.150 nan 0.000 0.442 147 L N -0.791 120.110 121.223 -0.537 0.000 2.313 147 L HA -0.004 4.337 4.340 0.000 0.000 0.214 147 L C 2.683 179.433 176.870 -0.200 0.000 1.119 147 L CA 0.691 55.328 54.840 -0.338 0.000 0.809 147 L CB -0.761 41.093 42.059 -0.343 0.000 0.933 147 L HN 0.483 nan 8.230 nan 0.000 0.449 148 G N -0.141 108.544 108.800 -0.191 0.000 2.418 148 G HA2 0.080 4.040 3.960 0.000 0.000 0.217 148 G HA3 0.080 4.040 3.960 0.000 0.000 0.217 148 G C 1.285 176.150 174.900 -0.059 0.000 1.158 148 G CA 0.878 45.927 45.100 -0.086 0.000 0.771 148 G HN 0.508 nan 8.290 nan 0.000 0.545 149 G N 0.556 109.318 108.800 -0.063 0.000 2.677 149 G HA2 -0.411 3.549 3.960 0.000 0.000 0.321 149 G HA3 -0.411 3.549 3.960 0.000 0.000 0.321 149 G C 1.271 176.176 174.900 0.009 0.000 1.181 149 G CA 1.041 46.136 45.100 -0.009 0.000 0.965 149 G HN 0.538 nan 8.290 nan 0.000 0.548 150 K N 1.412 121.818 120.400 0.011 0.000 2.296 150 K HA 0.119 4.439 4.320 0.000 0.000 0.200 150 K C 0.181 176.788 176.600 0.012 0.000 1.048 150 K CA 0.898 57.194 56.287 0.015 0.000 0.966 150 K CB 0.026 32.536 32.500 0.016 0.000 0.754 150 K HN 0.483 nan 8.250 nan 0.000 0.466 151 D N 1.330 121.733 120.400 0.004 0.000 2.229 151 D HA 0.147 4.788 4.640 0.000 0.000 0.249 151 D C -0.237 176.075 176.300 0.021 0.000 1.027 151 D CA -0.241 53.764 54.000 0.009 0.000 0.923 151 D CB 1.258 42.052 40.800 -0.010 0.000 1.174 151 D HN -0.135 nan 8.370 nan 0.000 0.443 152 K N 0.587 120.996 120.400 0.015 0.000 2.202 152 K HA 0.179 4.499 4.320 0.000 0.000 0.264 152 K C -0.284 176.315 176.600 -0.002 0.000 1.010 152 K CA -0.421 55.859 56.287 -0.012 0.000 0.940 152 K CB 0.571 33.022 32.500 -0.082 0.000 0.983 152 K HN 0.407 nan 8.250 nan 0.000 0.475 153 Y N -0.945 119.287 120.300 -0.114 0.000 2.419 153 Y HA 0.617 5.168 4.550 0.000 0.000 0.328 153 Y C -0.461 175.319 175.900 -0.200 0.000 1.162 153 Y CA -1.470 56.541 58.100 -0.149 0.000 1.174 153 Y CB 0.862 39.237 38.460 -0.142 0.000 1.228 153 Y HN 0.470 nan 8.280 nan 0.000 0.473 154 A N 1.881 124.599 122.820 -0.171 0.000 2.301 154 A HA 0.659 4.979 4.320 0.000 0.000 0.312 154 A C -0.558 176.960 177.584 -0.110 0.000 1.182 154 A CA -0.636 51.218 52.037 -0.305 0.000 0.826 154 A CB 0.250 19.008 19.000 -0.404 0.000 1.134 154 A HN 0.813 nan 8.150 nan 0.000 0.501 155 T N 2.158 116.628 114.554 -0.140 0.000 2.770 155 T HA 0.484 4.835 4.350 0.000 0.000 0.283 155 T C -0.531 174.146 174.700 -0.039 0.000 0.988 155 T CA -0.249 61.830 62.100 -0.035 0.000 0.957 155 T CB 1.026 69.907 68.868 0.021 0.000 0.930 155 T HN 0.403 nan 8.240 nan 0.000 0.443 156 V N 5.110 125.027 119.914 0.005 0.000 2.347 156 V HA 0.461 4.581 4.120 0.000 0.000 0.280 156 V C 0.292 176.443 176.094 0.094 0.000 1.021 156 V CA -0.841 61.486 62.300 0.045 0.000 0.847 156 V CB 1.114 32.977 31.823 0.068 0.000 0.990 156 V HN 0.703 nan 8.190 nan 0.000 0.444 157 R N 3.976 124.480 120.500 0.007 0.000 2.346 157 R HA 0.681 5.022 4.340 0.000 0.000 0.311 157 R C -1.345 175.019 176.300 0.106 0.000 0.983 157 R CA -0.461 55.563 56.100 -0.127 0.000 0.880 157 R CB 1.876 31.723 30.300 -0.755 0.000 1.100 157 R HN 0.596 nan 8.270 nan 0.000 0.453 158 F N 0.257 120.245 119.950 0.062 0.000 2.615 158 F HA 0.365 4.893 4.527 0.001 0.000 0.312 158 F C 0.212 176.062 175.800 0.083 0.000 1.119 158 F CA -0.426 57.560 58.000 -0.024 0.000 0.979 158 F CB 1.988 40.644 39.000 -0.572 0.000 1.266 158 F HN 0.716 nan 8.300 nan 0.000 0.444 159 G N 3.987 112.322 108.800 -0.775 0.000 2.371 159 G HA2 -0.153 3.807 3.960 0.000 0.000 0.299 159 G HA3 -0.153 3.807 3.960 0.000 0.000 0.299 159 G C -0.629 174.061 174.900 -0.351 0.000 1.014 159 G CA 0.404 45.083 45.100 -0.701 0.000 1.097 159 G HN 0.572 nan 8.290 nan 0.000 0.512 160 E N -0.218 119.774 120.200 -0.346 0.000 2.293 160 E HA 0.335 4.686 4.350 0.000 0.000 0.270 160 E C -2.374 173.938 176.600 -0.480 0.000 0.879 160 E CA -1.955 54.126 56.400 -0.532 0.000 0.756 160 E CB 2.479 31.582 29.700 -0.995 0.000 1.208 160 E HN 0.087 nan 8.360 nan 0.000 0.428 161 P HA 0.211 nan 4.420 nan 0.000 0.225 161 P C -0.440 176.741 177.300 -0.198 0.000 1.768 161 P CA 0.196 63.173 63.100 -0.204 0.000 0.943 161 P CB -0.041 31.575 31.700 -0.140 0.000 1.936 162 L N -0.200 120.862 121.223 -0.268 0.000 2.309 162 L HA 0.437 4.778 4.340 0.000 0.000 0.261 162 L C 0.798 177.694 176.870 0.044 0.000 1.021 162 L CA -1.201 53.553 54.840 -0.144 0.000 0.823 162 L CB 1.903 43.815 42.059 -0.245 0.000 1.366 162 L HN -0.034 nan 8.230 nan 0.000 0.423 163 S N -0.324 115.429 115.700 0.088 0.000 2.560 163 S HA 0.318 4.789 4.470 0.000 0.000 0.284 163 S C 1.056 175.766 174.600 0.182 0.000 1.327 163 S CA 0.158 58.423 58.200 0.108 0.000 1.055 163 S CB 0.902 64.140 63.200 0.064 0.000 0.868 163 S HN 1.149 nan 8.310 nan 0.000 0.506 164 G N 1.153 110.028 108.800 0.125 0.000 2.166 164 G HA2 -0.294 3.667 3.960 0.000 0.000 0.260 164 G HA3 -0.294 3.667 3.960 0.000 0.000 0.260 164 G C -0.174 174.782 174.900 0.093 0.000 0.986 164 G CA 0.517 45.670 45.100 0.088 0.000 0.683 164 G HN 0.849 nan 8.290 nan 0.000 0.527 165 Y N 0.831 121.138 120.300 0.011 0.000 2.404 165 Y HA 0.382 4.933 4.550 0.000 0.000 0.344 165 Y C 0.905 176.818 175.900 0.022 0.000 0.995 165 Y CA -0.310 57.799 58.100 0.015 0.000 1.201 165 Y CB 0.698 39.146 38.460 -0.021 0.000 1.151 165 Y HN 0.316 nan 8.280 nan 0.000 0.517 166 N N 1.181 119.968 118.700 0.145 0.000 2.518 166 N HA 0.014 4.754 4.740 0.000 0.000 0.266 166 N C 0.483 176.106 175.510 0.188 0.000 1.196 166 N CA 0.484 53.639 53.050 0.174 0.000 0.947 166 N CB 0.809 39.417 38.487 0.202 0.000 1.098 166 N HN 0.669 nan 8.380 nan 0.000 0.450 167 T N -1.613 113.024 114.554 0.139 0.000 3.111 167 T HA 0.149 4.500 4.350 0.000 0.000 0.284 167 T C -0.219 174.635 174.700 0.256 0.000 0.983 167 T CA -0.542 61.551 62.100 -0.012 0.000 0.900 167 T CB -0.204 68.612 68.868 -0.086 0.000 1.132 167 T HN 0.452 nan 8.240 nan 0.000 0.531 168 D N 0.789 121.414 120.400 0.374 0.000 2.313 168 D HA 0.222 4.863 4.640 0.000 0.000 0.239 168 D C 0.417 176.990 176.300 0.455 0.000 1.142 168 D CA -0.777 53.441 54.000 0.363 0.000 0.847 168 D CB 0.979 41.915 40.800 0.227 0.000 1.082 168 D HN 0.072 nan 8.370 nan 0.000 0.480 169 F N 4.833 124.981 119.950 0.330 0.000 2.154 169 F HA -0.243 4.284 4.527 0.000 0.000 0.301 169 F C 1.585 177.476 175.800 0.152 0.000 1.087 169 F CA 1.451 59.569 58.000 0.197 0.000 1.274 169 F CB 0.114 39.235 39.000 0.202 0.000 1.009 169 F HN 0.367 nan 8.300 nan 0.000 0.485 170 N N -0.117 118.713 118.700 0.217 0.000 2.331 170 N HA -0.109 4.631 4.740 0.000 0.000 0.180 170 N C 1.987 177.502 175.510 0.009 0.000 1.019 170 N CA 1.292 54.403 53.050 0.101 0.000 0.881 170 N CB -0.525 38.075 38.487 0.188 0.000 0.972 170 N HN 0.235 nan 8.380 nan 0.000 0.435 171 V N 0.706 120.653 119.914 0.056 0.000 2.379 171 V HA -0.148 3.973 4.120 0.000 0.000 0.245 171 V C 1.937 178.027 176.094 -0.007 0.000 1.044 171 V CA 0.957 63.286 62.300 0.049 0.000 1.036 171 V CB -0.601 31.285 31.823 0.106 0.000 0.664 171 V HN 0.146 nan 8.190 nan 0.000 0.453 172 F N 1.889 121.671 119.950 -0.280 0.000 2.065 172 F HA -0.230 4.298 4.527 0.001 0.000 0.298 172 F C 2.344 177.843 175.800 -0.501 0.000 1.112 172 F CA 2.365 60.065 58.000 -0.500 0.000 1.212 172 F CB -0.741 37.600 39.000 -1.099 0.000 0.975 172 F HN 0.116 nan 8.300 nan 0.000 0.476 173 V N -1.594 117.892 119.914 -0.714 0.000 2.626 173 V HA -0.202 3.918 4.120 0.000 0.000 0.252 173 V C 2.222 178.074 176.094 -0.402 0.000 1.067 173 V CA 2.187 64.076 62.300 -0.684 0.000 1.081 173 V CB -1.011 30.483 31.823 -0.550 0.000 0.686 173 V HN 0.509 nan 8.190 nan 0.000 0.468 174 D N 0.582 120.851 120.400 -0.219 0.000 2.144 174 D HA -0.217 4.424 4.640 0.000 0.000 0.200 174 D C 1.703 177.857 176.300 -0.244 0.000 0.978 174 D CA 1.692 55.637 54.000 -0.092 0.000 0.833 174 D CB -0.036 40.808 40.800 0.072 0.000 0.961 174 D HN 0.483 nan 8.370 nan 0.000 0.470 175 D N 0.424 120.691 120.400 -0.221 0.000 2.117 175 D HA -0.096 4.545 4.640 0.000 0.000 0.197 175 D C 2.297 178.431 176.300 -0.275 0.000 0.987 175 D CA 0.543 54.427 54.000 -0.193 0.000 0.829 175 D CB -0.252 40.482 40.800 -0.111 0.000 0.961 175 D HN 0.376 nan 8.370 nan 0.000 0.460 176 I N 1.003 121.320 120.570 -0.422 0.000 2.179 176 I HA -0.249 3.921 4.170 0.000 0.000 0.242 176 I C 2.471 178.367 176.117 -0.367 0.000 1.088 176 I CA 1.007 62.056 61.300 -0.418 0.000 1.357 176 I CB -0.212 37.425 38.000 -0.605 0.000 1.051 176 I HN -0.077 nan 8.210 nan 0.000 0.409 177 A N 0.990 123.516 122.820 -0.490 0.000 1.865 177 A HA -0.286 4.034 4.320 0.000 0.000 0.217 177 A C 2.428 179.698 177.584 -0.523 0.000 1.191 177 A CA 2.168 53.833 52.037 -0.621 0.000 0.623 177 A CB -0.767 17.581 19.000 -1.086 0.000 0.826 177 A HN 0.408 nan 8.150 nan 0.000 0.444 178 R N -0.326 119.876 120.500 -0.496 0.000 2.105 178 R HA -0.101 4.239 4.340 0.000 0.000 0.239 178 R C 2.208 178.451 176.300 -0.095 0.000 1.135 178 R CA 1.621 57.557 56.100 -0.274 0.000 0.967 178 R CB -0.455 29.737 30.300 -0.181 0.000 0.861 178 R HN 0.425 nan 8.270 nan 0.000 0.442 179 A N 1.055 123.829 122.820 -0.077 0.000 1.858 179 A HA -0.146 4.174 4.320 0.000 0.000 0.216 179 A C 2.255 179.904 177.584 0.108 0.000 1.190 179 A CA 1.641 53.716 52.037 0.064 0.000 0.617 179 A CB -0.470 18.522 19.000 -0.013 0.000 0.827 179 A HN 0.394 nan 8.150 nan 0.000 0.443 180 M N -0.769 118.854 119.600 0.038 0.000 2.279 180 M HA -0.043 4.438 4.480 0.000 0.000 0.264 180 M C 1.898 178.334 176.300 0.228 0.000 1.062 180 M CA 1.068 56.459 55.300 0.151 0.000 1.099 180 M CB -0.393 32.281 32.600 0.123 0.000 1.394 180 M HN 0.343 nan 8.290 nan 0.000 0.426 181 L N -0.568 120.723 121.223 0.114 0.000 2.291 181 L HA -0.155 4.185 4.340 0.000 0.000 0.214 181 L C 1.875 178.757 176.870 0.021 0.000 1.120 181 L CA 1.056 55.963 54.840 0.111 0.000 0.799 181 L CB -0.100 41.967 42.059 0.013 0.000 0.925 181 L HN 0.397 nan 8.230 nan 0.000 0.446 182 Q N -2.349 117.443 119.800 -0.013 0.000 2.211 182 Q HA 0.222 4.562 4.340 0.000 0.000 0.242 182 Q C -0.401 175.295 176.000 -0.507 0.000 0.825 182 Q CA 0.004 55.656 55.803 -0.251 0.000 0.951 182 Q CB 1.231 29.748 28.738 -0.367 0.000 1.130 182 Q HN 0.417 nan 8.270 nan 0.000 0.496 183 H N -0.769 118.425 119.070 0.208 0.000 2.851 183 H HA 0.272 4.828 4.556 0.001 0.000 0.372 183 H C -0.034 175.202 175.328 -0.153 0.000 1.158 183 H CA -0.477 55.603 56.048 0.052 0.000 1.159 183 H CB 1.984 31.732 29.762 -0.022 0.000 1.757 183 H HN -0.048 nan 8.280 nan 0.000 0.546 184 R N 1.329 121.424 120.500 -0.675 0.000 2.119 184 R HA 0.074 4.414 4.340 0.000 0.000 0.222 184 R C -0.268 175.845 176.300 -0.311 0.000 1.088 184 R CA 0.721 56.220 56.100 -1.002 0.000 0.984 184 R CB 0.414 29.894 30.300 -1.366 0.000 0.884 184 R HN 0.240 nan 8.270 nan 0.000 0.447 185 V N 2.227 122.040 119.914 -0.168 0.000 2.378 185 V HA 0.391 4.511 4.120 0.000 0.000 0.288 185 V C -0.533 175.556 176.094 -0.009 0.000 1.016 185 V CA -0.632 61.617 62.300 -0.084 0.000 0.840 185 V CB 1.657 33.425 31.823 -0.092 0.000 0.994 185 V HN 0.101 nan 8.190 nan 0.000 0.431 186 I N 4.688 125.249 120.570 -0.015 0.000 2.545 186 I HA 0.565 4.735 4.170 0.000 0.000 0.292 186 I C -0.680 175.424 176.117 -0.022 0.000 1.040 186 I CA -0.915 60.386 61.300 0.002 0.000 1.068 186 I CB 2.429 40.431 38.000 0.004 0.000 1.251 186 I HN 0.257 nan 8.210 nan 0.000 0.424 187 V N 6.831 126.746 119.914 0.001 0.000 2.459 187 V HA 0.483 4.603 4.120 0.000 0.000 0.295 187 V C -0.175 175.911 176.094 -0.014 0.000 1.029 187 V CA -0.457 61.808 62.300 -0.058 0.000 0.874 187 V CB 2.053 33.794 31.823 -0.136 0.000 0.985 187 V HN 0.465 nan 8.190 nan 0.000 0.438 188 I N 3.997 124.574 120.570 0.011 0.000 2.382 188 I HA 0.367 4.537 4.170 0.000 0.000 0.286 188 I C -0.781 175.407 176.117 0.119 0.000 1.002 188 I CA -0.340 61.026 61.300 0.111 0.000 1.135 188 I CB 1.696 39.801 38.000 0.174 0.000 1.288 188 I HN 0.507 nan 8.210 nan 0.000 0.448 189 D N 5.631 126.127 120.400 0.159 0.000 2.373 189 D HA 0.277 4.918 4.640 0.000 0.000 0.227 189 D C -0.366 176.079 176.300 0.240 0.000 1.091 189 D CA 0.363 54.474 54.000 0.185 0.000 0.840 189 D CB 1.092 42.037 40.800 0.243 0.000 1.060 189 D HN 0.502 nan 8.370 nan 0.000 0.502 190 S N 3.414 119.221 115.700 0.179 0.000 3.741 190 S HA -0.175 4.295 4.470 0.000 0.000 0.746 190 S C 0.145 174.853 174.600 0.180 0.000 0.477 190 S CA -0.406 57.879 58.200 0.141 0.000 1.449 190 S CB -1.157 62.097 63.200 0.090 0.000 0.863 190 S HN 0.488 nan 8.310 nan 0.000 1.075 191 L N 5.086 126.414 121.223 0.175 0.000 2.592 191 L HA 0.408 4.748 4.340 0.000 0.000 0.227 191 L C 1.841 178.815 176.870 0.174 0.000 1.127 191 L CA 1.090 56.061 54.840 0.218 0.000 0.884 191 L CB -0.306 41.868 42.059 0.192 0.000 1.065 191 L HN 0.656 nan 8.230 nan 0.000 0.457 192 K N -0.400 120.067 120.400 0.111 0.000 2.044 192 K HA -0.195 4.125 4.320 0.000 0.000 0.210 192 K C 1.461 178.100 176.600 0.066 0.000 1.049 192 K CA 1.877 58.205 56.287 0.068 0.000 0.927 192 K CB -0.118 32.394 32.500 0.021 0.000 0.713 192 K HN 0.289 nan 8.250 nan 0.000 0.443 193 N N 0.186 118.914 118.700 0.046 0.000 2.512 193 N HA -0.101 4.639 4.740 0.000 0.000 0.183 193 N C 1.468 177.106 175.510 0.214 0.000 1.073 193 N CA 0.734 53.815 53.050 0.052 0.000 0.911 193 N CB 0.154 38.530 38.487 -0.186 0.000 0.964 193 N HN 0.182 nan 8.380 nan 0.000 0.447 194 V N -1.994 118.093 119.914 0.289 0.000 2.878 194 V HA 0.138 4.258 4.120 0.000 0.000 0.250 194 V C 0.998 177.192 176.094 0.167 0.000 1.075 194 V CA 0.550 63.023 62.300 0.288 0.000 1.096 194 V CB 0.005 32.060 31.823 0.387 0.000 0.724 194 V HN -0.099 nan 8.190 nan 0.000 0.467 208 S N 5.055 120.718 115.700 -0.062 0.000 2.596 208 S HA 0.267 4.737 4.470 0.000 0.000 0.260 208 S C 1.082 175.655 174.600 -0.045 0.000 1.336 208 S CA -0.210 57.936 58.200 -0.090 0.000 0.993 208 S CB 1.564 64.651 63.200 -0.188 0.000 0.923 208 S HN 0.851 nan 8.310 nan 0.000 0.567 209 R N 0.826 121.308 120.500 -0.030 0.000 2.081 209 R HA -0.053 4.287 4.340 0.000 0.000 0.235 209 R C 2.399 178.753 176.300 0.091 0.000 1.131 209 R CA 1.567 57.692 56.100 0.041 0.000 0.960 209 R CB -1.285 29.026 30.300 0.019 0.000 0.856 209 R HN 0.888 nan 8.270 nan 0.000 0.436 210 G N -0.217 108.573 108.800 -0.016 0.000 2.422 210 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 210 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 210 G C 1.466 176.369 174.900 0.006 0.000 1.146 210 G CA 0.748 45.867 45.100 0.031 0.000 0.769 210 G HN 0.478 nan 8.290 nan 0.000 0.547 211 A N 0.369 123.026 122.820 -0.272 0.000 1.898 211 A HA 0.097 4.418 4.320 0.000 0.000 0.216 211 A C 2.157 179.811 177.584 0.118 0.000 1.181 211 A CA 1.498 53.489 52.037 -0.077 0.000 0.620 211 A CB -0.526 18.396 19.000 -0.129 0.000 0.819 211 A HN 0.400 nan 8.150 nan 0.000 0.442 212 F N 1.262 121.211 119.950 -0.002 0.000 2.134 212 F HA -0.162 4.365 4.527 0.000 0.000 0.299 212 F C 1.722 177.555 175.800 0.054 0.000 1.097 212 F CA 1.998 60.015 58.000 0.028 0.000 1.264 212 F CB -0.128 38.877 39.000 0.009 0.000 1.001 212 F HN 0.226 nan 8.300 nan 0.000 0.479 213 D N 0.450 120.924 120.400 0.123 0.000 2.117 213 D HA -0.176 4.465 4.640 0.000 0.000 0.197 213 D C 2.265 178.561 176.300 -0.007 0.000 0.987 213 D CA 1.287 55.318 54.000 0.052 0.000 0.829 213 D CB -0.689 40.197 40.800 0.143 0.000 0.961 213 D HN 0.315 nan 8.370 nan 0.000 0.460 214 L N 0.718 121.992 121.223 0.084 0.000 1.989 214 L HA -0.171 4.169 4.340 0.000 0.000 0.211 214 L C 2.070 178.937 176.870 -0.005 0.000 1.071 214 L CA 1.365 56.248 54.840 0.072 0.000 0.749 214 L CB -0.546 41.647 42.059 0.222 0.000 0.890 214 L HN -0.007 nan 8.230 nan 0.000 0.431 215 L N -0.458 120.747 121.223 -0.030 0.000 2.079 215 L HA -0.168 4.173 4.340 0.000 0.000 0.210 215 L C 2.687 179.476 176.870 -0.135 0.000 1.081 215 L CA 2.121 56.919 54.840 -0.070 0.000 0.752 215 L CB -1.983 40.023 42.059 -0.089 0.000 0.896 215 L HN 0.618 nan 8.230 nan 0.000 0.433 216 S N -2.359 113.192 115.700 -0.249 0.000 2.528 216 S HA -0.020 4.450 4.470 0.000 0.000 0.219 216 S C 1.260 175.801 174.600 -0.099 0.000 0.985 216 S CA 0.348 58.418 58.200 -0.217 0.000 0.914 216 S CB 0.089 63.065 63.200 -0.375 0.000 0.776 216 S HN 0.355 nan 8.310 nan 0.000 0.526 217 D N 1.380 121.737 120.400 -0.073 0.000 2.431 217 D HA 0.249 4.889 4.640 0.000 0.000 0.235 217 D C 1.756 178.045 176.300 -0.018 0.000 0.980 217 D CA 0.172 54.154 54.000 -0.030 0.000 0.912 217 D CB -0.372 40.409 40.800 -0.032 0.000 1.056 217 D HN 0.340 nan 8.370 nan 0.000 0.494 218 I N 1.476 122.026 120.570 -0.032 0.000 2.194 218 I HA -0.242 3.929 4.170 0.000 0.000 0.246 218 I C 2.105 178.236 176.117 0.024 0.000 1.093 218 I CA 1.695 62.981 61.300 -0.023 0.000 1.355 218 I CB -0.068 37.909 38.000 -0.039 0.000 1.046 218 I HN 0.006 nan 8.210 nan 0.000 0.413 219 G N -0.123 108.693 108.800 0.026 0.000 2.421 219 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 219 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 219 G C 1.720 176.669 174.900 0.082 0.000 1.171 219 G CA 0.741 45.869 45.100 0.048 0.000 0.775 219 G HN 0.569 nan 8.290 nan 0.000 0.543 220 A N 0.431 123.302 122.820 0.084 0.000 1.930 220 A HA 0.099 4.419 4.320 0.000 0.000 0.217 220 A C 2.471 180.186 177.584 0.219 0.000 1.175 220 A CA 1.700 53.812 52.037 0.126 0.000 0.627 220 A CB -0.320 18.744 19.000 0.107 0.000 0.815 220 A HN 0.392 nan 8.150 nan 0.000 0.443 221 M N -0.504 119.221 119.600 0.208 0.000 2.086 221 M HA -0.129 4.351 4.480 0.000 0.000 0.261 221 M C 2.537 179.155 176.300 0.529 0.000 1.067 221 M CA 1.551 57.069 55.300 0.363 0.000 1.116 221 M CB -0.405 32.210 32.600 0.025 0.000 1.348 221 M HN 0.457 nan 8.290 nan 0.000 0.407 222 A N 0.290 123.283 122.820 0.289 0.000 1.898 222 A HA 0.030 4.350 4.320 0.000 0.000 0.216 222 A C 2.375 180.112 177.584 0.255 0.000 1.181 222 A CA 1.722 53.917 52.037 0.263 0.000 0.620 222 A CB -0.914 18.180 19.000 0.157 0.000 0.819 222 A HN 0.477 nan 8.150 nan 0.000 0.442 223 A N -0.474 122.470 122.820 0.207 0.000 1.933 223 A HA -0.060 4.261 4.320 0.000 0.000 0.218 223 A C 2.414 180.128 177.584 0.216 0.000 1.175 223 A CA 2.018 54.157 52.037 0.171 0.000 0.628 223 A CB -0.823 18.240 19.000 0.105 0.000 0.814 223 A HN 0.439 nan 8.150 nan 0.000 0.444 224 S N -0.784 115.063 115.700 0.244 0.000 2.382 224 S HA -0.148 4.323 4.470 0.000 0.000 0.228 224 S C 2.077 176.790 174.600 0.187 0.000 1.027 224 S CA 1.648 59.983 58.200 0.226 0.000 0.991 224 S CB -0.252 63.060 63.200 0.186 0.000 0.823 224 S HN 0.636 nan 8.310 nan 0.000 0.469 225 R N 0.854 121.417 120.500 0.105 0.000 2.119 225 R HA 0.107 4.448 4.340 0.000 0.000 0.222 225 R C 1.363 177.772 176.300 0.181 0.000 1.088 225 R CA 1.312 57.377 56.100 -0.058 0.000 0.984 225 R CB -0.460 29.902 30.300 0.103 0.000 0.884 225 R HN 0.399 nan 8.270 nan 0.000 0.447 226 G N -0.862 108.183 108.800 0.409 0.000 2.141 226 G HA2 -0.262 3.698 3.960 0.000 0.000 0.231 226 G HA3 -0.262 3.698 3.960 0.000 0.000 0.231 226 G C 0.233 175.384 174.900 0.418 0.000 0.984 226 G CA 0.169 45.579 45.100 0.516 0.000 0.660 226 G HN 0.595 nan 8.290 nan 0.000 0.525 227 C N -0.821 118.697 119.300 0.362 0.000 2.358 227 C HA 0.913 5.373 4.460 0.000 0.000 0.354 227 C C 0.729 175.800 174.990 0.136 0.000 1.183 227 C CA -0.924 58.226 59.018 0.219 0.000 2.150 227 C CB 1.775 29.675 27.740 0.266 0.000 2.361 227 C HN 1.016 nan 8.230 nan 0.000 0.535 228 V N 2.332 122.278 119.914 0.053 0.000 2.495 228 V HA 0.691 4.811 4.120 0.000 0.000 0.298 228 V C -0.631 175.470 176.094 0.013 0.000 1.031 228 V CA -0.246 62.078 62.300 0.040 0.000 0.871 228 V CB 1.823 33.656 31.823 0.017 0.000 0.988 228 V HN 0.912 nan 8.190 nan 0.000 0.432 229 V N 8.312 128.237 119.914 0.019 0.000 2.334 229 V HA 0.483 4.603 4.120 0.000 0.000 0.281 229 V C -0.070 176.016 176.094 -0.013 0.000 1.016 229 V CA -0.357 61.943 62.300 0.001 0.000 0.832 229 V CB 1.368 33.196 31.823 0.009 0.000 0.999 229 V HN 0.720 nan 8.190 nan 0.000 0.439 230 I N 4.775 125.317 120.570 -0.047 0.000 2.291 230 I HA 0.671 4.841 4.170 0.000 0.000 0.290 230 I C 0.464 176.551 176.117 -0.050 0.000 1.050 230 I CA -0.086 61.170 61.300 -0.073 0.000 1.245 230 I CB 1.210 39.119 38.000 -0.152 0.000 1.405 230 I HN 0.640 nan 8.210 nan 0.000 0.478 231 A N 4.783 127.596 122.820 -0.011 0.000 2.343 231 A HA 0.706 5.026 4.320 0.000 0.000 0.316 231 A C 0.005 177.611 177.584 0.038 0.000 1.104 231 A CA -0.589 51.467 52.037 0.032 0.000 0.768 231 A CB 1.175 20.220 19.000 0.075 0.000 1.213 231 A HN 0.681 nan 8.150 nan 0.000 0.456 232 S N 1.370 117.102 115.700 0.053 0.000 2.545 232 S HA 0.628 5.099 4.470 0.000 0.000 0.275 232 S C -0.603 174.051 174.600 0.089 0.000 1.299 232 S CA -0.410 57.830 58.200 0.066 0.000 1.048 232 S CB 1.039 64.282 63.200 0.073 0.000 0.938 232 S HN 1.271 nan 8.310 nan 0.000 0.496 233 L N 2.671 123.947 121.223 0.089 0.000 2.504 233 L HA 0.533 4.873 4.340 0.000 0.000 0.265 233 L C -1.352 175.567 176.870 0.082 0.000 0.975 233 L CA -0.429 54.462 54.840 0.086 0.000 0.864 233 L CB 1.385 43.493 42.059 0.083 0.000 1.212 233 L HN 0.779 nan 8.230 nan 0.000 0.416 234 N N 5.967 124.709 118.700 0.071 0.000 2.422 234 N HA 0.462 5.202 4.740 0.000 0.000 0.264 234 N C -1.839 173.700 175.510 0.048 0.000 1.063 234 N CA -1.165 51.921 53.050 0.061 0.000 0.959 234 N CB 1.472 39.989 38.487 0.050 0.000 1.087 234 N HN 0.407 nan 8.380 nan 0.000 0.483 235 P HA -0.040 nan 4.420 nan 0.000 0.217 235 P C -0.363 176.952 177.300 0.025 0.000 1.154 235 P CA 0.637 63.757 63.100 0.034 0.000 0.841 235 P CB -0.252 31.466 31.700 0.030 0.000 0.790 236 T N -1.051 113.516 114.554 0.021 0.000 2.328 236 T HA 0.035 4.385 4.350 0.000 0.000 0.214 236 T C 0.301 175.007 174.700 0.012 0.000 1.138 236 T CA 0.488 62.596 62.100 0.013 0.000 2.037 236 T CB -1.406 67.469 68.868 0.012 0.000 1.069 236 T HN 0.178 nan 8.240 nan 0.000 0.439 237 S N 3.209 118.915 115.700 0.010 0.000 2.923 237 S HA 0.073 4.544 4.470 0.000 0.000 0.142 237 S C -0.271 174.334 174.600 0.009 0.000 0.692 237 S CA -0.841 57.364 58.200 0.009 0.000 0.848 237 S CB -0.571 62.637 63.200 0.012 0.000 1.562 237 S HN 0.731 nan 8.310 nan 0.000 0.535 238 N N 3.531 122.235 118.700 0.006 0.000 2.718 238 N HA -0.015 4.725 4.740 0.000 0.000 0.315 238 N C -0.599 174.915 175.510 0.006 0.000 1.191 238 N CA 0.707 53.760 53.050 0.005 0.000 1.172 238 N CB -0.089 38.400 38.487 0.002 0.000 1.441 238 N HN 0.608 nan 8.380 nan 0.000 0.519 239 D N 0.744 121.149 120.400 0.009 0.000 2.364 239 D HA 0.039 4.679 4.640 0.000 0.000 0.251 239 D C 0.729 177.036 176.300 0.012 0.000 1.282 239 D CA -0.603 53.402 54.000 0.009 0.000 0.927 239 D CB 0.472 41.278 40.800 0.010 0.000 1.267 239 D HN 0.177 nan 8.370 nan 0.000 0.531 240 D N 1.928 122.334 120.400 0.011 0.000 2.369 240 D HA -0.257 4.383 4.640 0.000 0.000 0.213 240 D C 1.262 177.572 176.300 0.017 0.000 0.982 240 D CA 0.481 54.489 54.000 0.013 0.000 0.931 240 D CB 0.506 41.312 40.800 0.011 0.000 0.889 240 D HN 0.298 nan 8.370 nan 0.000 0.487 241 K N 0.667 121.078 120.400 0.017 0.000 2.044 241 K HA 0.044 4.364 4.320 0.000 0.000 0.204 241 K C 2.265 178.882 176.600 0.027 0.000 1.049 241 K CA 0.220 56.519 56.287 0.020 0.000 0.945 241 K CB -0.247 32.263 32.500 0.017 0.000 0.724 241 K HN 0.306 nan 8.250 nan 0.000 0.440 242 I N 0.160 120.746 120.570 0.026 0.000 2.480 242 I HA -0.153 4.017 4.170 0.000 0.000 0.251 242 I C 2.015 178.153 176.117 0.034 0.000 1.124 242 I CA 0.453 61.773 61.300 0.033 0.000 1.444 242 I CB 0.111 38.129 38.000 0.029 0.000 1.098 242 I HN -0.161 nan 8.210 nan 0.000 0.428 243 V N 1.269 121.199 119.914 0.027 0.000 2.407 243 V HA -0.233 3.887 4.120 0.000 0.000 0.248 243 V C 2.426 178.537 176.094 0.029 0.000 1.055 243 V CA 1.959 64.275 62.300 0.026 0.000 1.049 243 V CB -0.506 31.328 31.823 0.019 0.000 0.662 243 V HN 0.435 nan 8.190 nan 0.000 0.455 244 E N -0.352 119.865 120.200 0.029 0.000 2.150 244 E HA -0.155 4.195 4.350 0.000 0.000 0.193 244 E C 1.973 178.597 176.600 0.039 0.000 0.985 244 E CA 1.120 57.538 56.400 0.031 0.000 0.814 244 E CB -0.393 29.324 29.700 0.029 0.000 0.752 244 E HN 0.531 nan 8.360 nan 0.000 0.466 245 L N 0.240 121.490 121.223 0.046 0.000 2.141 245 L HA -0.094 4.246 4.340 0.000 0.000 0.209 245 L C 2.160 179.062 176.870 0.053 0.000 1.094 245 L CA 1.102 55.976 54.840 0.057 0.000 0.763 245 L CB -0.341 41.757 42.059 0.066 0.000 0.908 245 L HN -0.105 nan 8.230 nan 0.000 0.437 246 V N -0.425 119.518 119.914 0.047 0.000 2.358 246 V HA -0.258 3.862 4.120 0.000 0.000 0.246 246 V C 2.512 178.631 176.094 0.040 0.000 1.047 246 V CA 1.846 64.174 62.300 0.047 0.000 1.035 246 V CB -0.521 31.328 31.823 0.044 0.000 0.658 246 V HN 0.455 nan 8.190 nan 0.000 0.452 247 K N -0.276 120.145 120.400 0.035 0.000 2.097 247 K HA -0.190 4.130 4.320 0.000 0.000 0.205 247 K C 2.170 178.788 176.600 0.029 0.000 1.050 247 K CA 1.382 57.687 56.287 0.029 0.000 0.938 247 K CB -0.092 32.422 32.500 0.025 0.000 0.718 247 K HN 0.300 nan 8.250 nan 0.000 0.442 248 E N 1.046 121.266 120.200 0.034 0.000 2.107 248 E HA -0.066 4.284 4.350 0.000 0.000 0.191 248 E C 1.707 178.324 176.600 0.028 0.000 0.982 248 E CA 1.163 57.583 56.400 0.033 0.000 0.809 248 E CB -0.060 29.666 29.700 0.044 0.000 0.756 248 E HN 0.275 nan 8.360 nan 0.000 0.459 249 A N -0.320 122.519 122.820 0.032 0.000 1.930 249 A HA -0.103 4.217 4.320 0.000 0.000 0.217 249 A C 2.373 179.972 177.584 0.025 0.000 1.175 249 A CA 1.698 53.750 52.037 0.026 0.000 0.627 249 A CB -0.507 18.516 19.000 0.038 0.000 0.815 249 A HN 0.254 nan 8.150 nan 0.000 0.443 250 S N -0.965 114.753 115.700 0.029 0.000 2.371 250 S HA -0.097 4.373 4.470 0.000 0.000 0.224 250 S C 2.106 176.716 174.600 0.018 0.000 1.029 250 S CA 1.182 59.398 58.200 0.027 0.000 0.978 250 S CB -0.264 62.955 63.200 0.031 0.000 0.833 250 S HN 0.667 nan 8.310 nan 0.000 0.466 251 R N 0.958 121.468 120.500 0.017 0.000 2.057 251 R HA 0.039 4.379 4.340 0.000 0.000 0.229 251 R C 1.493 177.799 176.300 0.009 0.000 1.136 251 R CA 1.675 57.782 56.100 0.012 0.000 0.952 251 R CB -0.154 30.154 30.300 0.014 0.000 0.848 251 R HN 0.283 nan 8.270 nan 0.000 0.430 252 S N -0.553 115.153 115.700 0.011 0.000 2.512 252 S HA 0.158 4.628 4.470 0.000 0.000 0.216 252 S C 0.480 175.081 174.600 0.002 0.000 1.006 252 S CA -0.153 58.052 58.200 0.008 0.000 0.915 252 S CB 0.514 63.722 63.200 0.013 0.000 0.824 252 S HN 0.452 nan 8.310 nan 0.000 0.497 253 N N 0.777 119.477 118.700 0.000 0.000 2.184 253 N HA 0.214 4.954 4.740 0.000 0.000 0.206 253 N C -0.757 174.756 175.510 0.005 0.000 1.151 253 N CA -0.051 52.995 53.050 -0.006 0.000 0.878 253 N CB 0.861 39.336 38.487 -0.021 0.000 1.014 253 N HN -0.013 nan 8.380 nan 0.000 0.512 254 S N -0.509 115.197 115.700 0.009 0.000 2.451 254 S HA 0.222 4.692 4.470 0.000 0.000 0.301 254 S C 0.895 175.498 174.600 0.006 0.000 1.116 254 S CA -0.637 57.571 58.200 0.013 0.000 1.093 254 S CB 1.909 65.118 63.200 0.016 0.000 1.017 254 S HN 0.068 nan 8.310 nan 0.000 0.482 255 T N 2.107 116.668 114.554 0.011 0.000 2.896 255 T HA 0.079 4.430 4.350 0.000 0.000 0.263 255 T C 0.589 175.282 174.700 -0.012 0.000 1.050 255 T CA 0.811 62.912 62.100 0.001 0.000 1.140 255 T CB 0.103 68.983 68.868 0.020 0.000 0.877 255 T HN 0.506 nan 8.240 nan 0.000 0.457 256 S N -0.026 115.678 115.700 0.007 0.000 2.595 256 S HA 0.744 5.214 4.470 0.000 0.000 0.281 256 S C -1.635 172.971 174.600 0.012 0.000 1.117 256 S CA -0.775 57.427 58.200 0.004 0.000 0.873 256 S CB 2.424 65.647 63.200 0.037 0.000 1.108 256 S HN 0.189 nan 8.310 nan 0.000 0.477 257 L N 1.957 123.183 121.223 0.006 0.000 2.410 257 L HA 0.742 5.082 4.340 0.000 0.000 0.270 257 L C -1.652 175.234 176.870 0.027 0.000 0.983 257 L CA -0.417 54.435 54.840 0.019 0.000 0.822 257 L CB 1.847 43.915 42.059 0.015 0.000 1.285 257 L HN 0.481 nan 8.230 nan 0.000 0.409 258 V N 6.492 126.439 119.914 0.055 0.000 2.376 258 V HA 0.524 4.645 4.120 0.000 0.000 0.287 258 V C -0.347 175.891 176.094 0.240 0.000 1.015 258 V CA -0.413 61.945 62.300 0.097 0.000 0.834 258 V CB 1.429 33.253 31.823 0.002 0.000 1.001 258 V HN 0.690 nan 8.190 nan 0.000 0.428 259 I N 4.355 125.086 120.570 0.269 0.000 2.608 259 I HA 0.618 4.788 4.170 0.000 0.000 0.295 259 I C 0.585 176.783 176.117 0.137 0.000 1.049 259 I CA -0.221 61.223 61.300 0.240 0.000 1.063 259 I CB 2.420 40.473 38.000 0.088 0.000 1.248 259 I HN 0.713 nan 8.210 nan 0.000 0.424 260 S N 4.168 119.754 115.700 -0.189 0.000 2.593 260 S HA 0.448 4.918 4.470 0.000 0.000 0.269 260 S C 0.195 174.578 174.600 -0.361 0.000 1.334 260 S CA -0.111 57.652 58.200 -0.728 0.000 1.015 260 S CB 1.193 63.767 63.200 -1.044 0.000 0.912 260 S HN 0.771 nan 8.310 nan 0.000 0.541 261 T N -1.600 112.731 114.554 -0.372 0.000 2.768 261 T HA 0.449 4.799 4.350 0.000 0.000 0.268 261 T C 0.152 174.743 174.700 -0.182 0.000 0.969 261 T CA -0.605 61.372 62.100 -0.204 0.000 1.008 261 T CB 0.207 68.988 68.868 -0.144 0.000 1.371 261 T HN 0.367 nan 8.240 nan 0.000 0.587 262 D N 0.003 120.334 120.400 -0.116 0.000 2.219 262 D HA 0.065 4.705 4.640 0.000 0.000 0.205 262 D C 0.572 176.821 176.300 -0.085 0.000 0.970 262 D CA 0.743 54.691 54.000 -0.086 0.000 0.851 262 D CB -0.290 40.477 40.800 -0.056 0.000 0.943 262 D HN 0.323 nan 8.370 nan 0.000 0.488 263 V N 2.308 122.166 119.914 -0.094 0.000 2.407 263 V HA 0.095 4.215 4.120 0.000 0.000 0.278 263 V C -0.141 175.889 176.094 -0.107 0.000 1.037 263 V CA -0.918 61.338 62.300 -0.074 0.000 0.900 263 V CB 1.526 33.323 31.823 -0.044 0.000 0.983 263 V HN -0.079 nan 8.190 nan 0.000 0.459 264 D N 3.854 124.212 120.400 -0.070 0.000 2.493 264 D HA 0.371 5.011 4.640 0.000 0.000 0.240 264 D C 1.231 177.513 176.300 -0.029 0.000 1.142 264 D CA 1.727 55.692 54.000 -0.058 0.000 0.872 264 D CB 1.028 41.828 40.800 0.001 0.000 1.173 264 D HN 0.950 nan 8.370 nan 0.000 0.467 265 G N 2.333 111.111 108.800 -0.037 0.000 2.217 265 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 265 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 265 G C 0.379 175.318 174.900 0.066 0.000 0.990 265 G CA 0.299 45.434 45.100 0.058 0.000 0.627 265 G HN 0.594 nan 8.290 nan 0.000 0.522 266 E N -0.245 119.894 120.200 -0.102 0.000 2.216 266 E HA 0.566 4.917 4.350 0.000 0.000 0.279 266 E C -0.711 175.757 176.600 -0.219 0.000 0.997 266 E CA -1.065 55.311 56.400 -0.041 0.000 0.817 266 E CB 0.705 30.378 29.700 -0.044 0.000 1.096 266 E HN 0.289 nan 8.360 nan 0.000 0.393 267 W N 1.738 123.019 121.300 -0.032 0.000 2.950 267 W HA 0.350 5.010 4.660 0.000 0.000 0.340 267 W C -0.586 175.894 176.519 -0.065 0.000 1.139 267 W CA -0.621 56.699 57.345 -0.042 0.000 1.188 267 W CB 1.526 30.959 29.460 -0.044 0.000 1.426 267 W HN 0.363 nan 8.180 nan 0.000 0.531 268 Q N 1.346 121.237 119.800 0.153 0.000 2.316 268 Q HA 0.601 4.941 4.340 0.000 0.000 0.264 268 Q C -0.998 174.978 176.000 -0.040 0.000 0.987 268 Q CA -0.965 54.845 55.803 0.011 0.000 0.852 268 Q CB 2.606 31.339 28.738 -0.009 0.000 1.287 268 Q HN 0.228 nan 8.270 nan 0.000 0.448 269 V N 3.858 123.628 119.914 -0.240 0.000 2.398 269 V HA 0.349 4.469 4.120 0.000 0.000 0.286 269 V C -0.797 175.162 176.094 -0.225 0.000 1.026 269 V CA -0.727 61.400 62.300 -0.288 0.000 0.868 269 V CB 1.223 32.659 31.823 -0.645 0.000 0.982 269 V HN 0.536 nan 8.190 nan 0.000 0.443 270 L N 4.708 125.864 121.223 -0.110 0.000 2.343 270 L HA 0.622 4.963 4.340 0.000 0.000 0.278 270 L C 0.226 177.050 176.870 -0.077 0.000 0.996 270 L CA 0.115 54.907 54.840 -0.081 0.000 0.831 270 L CB 1.837 43.867 42.059 -0.048 0.000 1.232 270 L HN 0.655 nan 8.230 nan 0.000 0.413 271 T N 3.011 117.502 114.554 -0.104 0.000 2.792 271 T HA 0.505 4.855 4.350 0.000 0.000 0.280 271 T C 0.165 174.738 174.700 -0.212 0.000 0.990 271 T CA -0.725 61.288 62.100 -0.145 0.000 0.960 271 T CB 1.312 70.070 68.868 -0.184 0.000 0.939 271 T HN 0.292 nan 8.240 nan 0.000 0.439 272 R N 1.929 122.317 120.500 -0.187 0.000 2.216 272 R HA 0.269 4.609 4.340 0.000 0.000 0.332 272 R C 1.451 177.545 176.300 -0.344 0.000 1.056 272 R CA -0.206 55.776 56.100 -0.198 0.000 0.901 272 R CB 0.489 30.721 30.300 -0.114 0.000 1.039 272 R HN 0.809 nan 8.270 nan 0.000 0.456 273 T N -0.852 113.426 114.554 -0.461 0.000 3.100 273 T HA 0.232 4.583 4.350 0.000 0.000 0.253 273 T C 0.854 175.327 174.700 -0.378 0.000 1.118 273 T CA 0.236 61.884 62.100 -0.754 0.000 1.058 273 T CB 0.454 68.773 68.868 -0.915 0.000 0.953 273 T HN 0.697 nan 8.240 nan 0.000 0.515 274 G N 0.407 109.084 108.800 -0.205 0.000 2.339 274 G HA2 0.265 4.225 3.960 0.000 0.000 0.302 274 G HA3 0.265 4.225 3.960 0.000 0.000 0.302 274 G C -1.679 173.180 174.900 -0.068 0.000 1.425 274 G CA -1.008 44.025 45.100 -0.112 0.000 0.899 274 G HN 0.309 nan 8.290 nan 0.000 0.619 275 E N 0.002 120.173 120.200 -0.048 0.000 2.493 275 E HA 0.371 4.721 4.350 0.000 0.000 0.255 275 E C 1.528 178.126 176.600 -0.004 0.000 0.999 275 E CA 1.383 57.771 56.400 -0.020 0.000 0.934 275 E CB -0.036 29.654 29.700 -0.016 0.000 0.940 275 E HN 2.182 nan 8.360 nan 0.000 0.473 276 G N 3.881 112.690 108.800 0.015 0.000 2.220 276 G HA2 -0.307 3.654 3.960 0.000 0.000 0.269 276 G HA3 -0.307 3.654 3.960 0.000 0.000 0.269 276 G C 0.330 175.247 174.900 0.028 0.000 0.977 276 G CA 0.634 45.756 45.100 0.036 0.000 0.634 276 G HN 0.472 nan 8.290 nan 0.000 0.539 277 L N -0.038 121.192 121.223 0.012 0.000 2.454 277 L HA 0.478 4.818 4.340 0.000 0.000 0.256 277 L C 1.141 178.013 176.870 0.003 0.000 1.136 277 L CA -0.917 53.941 54.840 0.030 0.000 0.804 277 L CB 0.368 42.449 42.059 0.036 0.000 1.181 277 L HN 0.219 nan 8.230 nan 0.000 0.469 278 Q N 0.335 120.149 119.800 0.023 0.000 2.312 278 Q HA 0.329 4.669 4.340 0.000 0.000 0.236 278 Q C -0.730 175.238 176.000 -0.053 0.000 0.965 278 Q CA -0.523 55.280 55.803 -0.000 0.000 0.894 278 Q CB 0.919 29.675 28.738 0.030 0.000 1.225 278 Q HN 0.377 nan 8.270 nan 0.000 0.478 279 R N 1.211 121.679 120.500 -0.054 0.000 2.357 279 R HA 0.371 4.712 4.340 0.000 0.000 0.296 279 R C -0.455 175.804 176.300 -0.068 0.000 1.052 279 R CA -0.267 55.781 56.100 -0.087 0.000 0.988 279 R CB 0.569 30.831 30.300 -0.063 0.000 1.025 279 R HN 0.433 nan 8.270 nan 0.000 0.469 280 L N 0.767 121.930 121.223 -0.101 0.000 2.352 280 L HA 0.521 4.861 4.340 0.000 0.000 0.269 280 L C 0.419 177.270 176.870 -0.032 0.000 1.034 280 L CA -0.536 54.278 54.840 -0.043 0.000 0.806 280 L CB 1.952 43.988 42.059 -0.039 0.000 1.244 280 L HN 0.542 nan 8.230 nan 0.000 0.447 281 T N 0.564 115.122 114.554 0.007 0.000 2.956 281 T HA 0.524 4.874 4.350 0.000 0.000 0.312 281 T C -1.392 173.330 174.700 0.036 0.000 1.151 281 T CA -0.494 61.593 62.100 -0.021 0.000 1.024 281 T CB 0.836 69.689 68.868 -0.024 0.000 1.140 281 T HN 0.851 nan 8.240 nan 0.000 0.473 282 H N 0.639 119.637 119.070 -0.119 0.000 3.017 282 H HA 0.599 5.155 4.556 0.000 0.000 0.346 282 H C -1.495 173.776 175.328 -0.095 0.000 1.286 282 H CA -0.735 55.217 56.048 -0.160 0.000 1.120 282 H CB 1.262 30.726 29.762 -0.497 0.000 1.860 282 H HN 0.519 nan 8.280 nan 0.000 0.542 283 T N 1.767 116.363 114.554 0.071 0.000 2.945 283 T HA 0.488 4.838 4.350 0.000 0.000 0.286 283 T C -0.532 174.273 174.700 0.175 0.000 1.025 283 T CA -0.660 61.481 62.100 0.069 0.000 1.039 283 T CB 1.218 70.137 68.868 0.084 0.000 1.068 283 T HN 0.267 nan 8.240 nan 0.000 0.497 284 L N 2.547 123.872 121.223 0.171 0.000 2.408 284 L HA 0.500 4.840 4.340 0.000 0.000 0.268 284 L C -0.782 176.196 176.870 0.179 0.000 0.986 284 L CA -0.619 54.349 54.840 0.213 0.000 0.820 284 L CB 2.146 44.328 42.059 0.205 0.000 1.303 284 L HN 0.484 nan 8.230 nan 0.000 0.411 285 Q N 1.748 121.620 119.800 0.119 0.000 2.309 285 Q HA 0.797 5.137 4.340 0.000 0.000 0.264 285 Q C -0.310 175.523 176.000 -0.278 0.000 1.008 285 Q CA -0.478 55.326 55.803 0.002 0.000 0.853 285 Q CB 2.269 31.056 28.738 0.081 0.000 1.314 285 Q HN 0.757 nan 8.270 nan 0.000 0.448 286 T N -2.100 112.249 114.554 -0.341 0.000 2.865 286 T HA 0.893 5.244 4.350 0.000 0.000 0.294 286 T C -0.506 173.947 174.700 -0.411 0.000 1.119 286 T CA -0.721 61.105 62.100 -0.457 0.000 1.007 286 T CB 1.759 70.518 68.868 -0.181 0.000 1.225 286 T HN 0.592 nan 8.240 nan 0.000 0.515 287 S N -0.126 115.400 115.700 -0.289 0.000 2.565 287 S HA 0.649 5.120 4.470 0.000 0.000 0.269 287 S C -1.859 172.677 174.600 -0.107 0.000 1.153 287 S CA -1.036 57.128 58.200 -0.061 0.000 0.835 287 S CB 0.674 63.997 63.200 0.204 0.000 1.122 287 S HN 0.747 nan 8.310 nan 0.000 0.462 288 Y N 0.442 120.788 120.300 0.077 0.000 2.376 288 Y HA 0.746 5.296 4.550 0.000 0.000 0.325 288 Y C 1.227 177.159 175.900 0.054 0.000 1.199 288 Y CA 0.504 58.641 58.100 0.061 0.000 1.206 288 Y CB 1.710 40.200 38.460 0.050 0.000 1.229 288 Y HN 1.120 nan 8.280 nan 0.000 0.480 289 G N 0.254 109.186 108.800 0.219 0.000 3.211 289 G HA2 0.330 4.291 3.960 0.000 0.000 0.167 289 G HA3 0.330 4.291 3.960 0.000 0.000 0.167 289 G C -0.960 173.984 174.900 0.074 0.000 1.212 289 G CA -0.819 44.352 45.100 0.118 0.000 0.928 289 G HN 0.522 nan 8.290 nan 0.000 0.607 290 E N 0.480 120.682 120.200 0.005 0.000 2.383 290 E HA 0.194 4.545 4.350 0.000 0.000 0.264 290 E C -0.381 176.179 176.600 -0.066 0.000 1.050 290 E CA -0.291 56.025 56.400 -0.140 0.000 0.896 290 E CB 0.308 29.857 29.700 -0.253 0.000 0.982 290 E HN 0.501 nan 8.360 nan 0.000 0.424 291 H N 1.245 120.339 119.070 0.040 0.000 2.713 291 H HA -0.166 4.390 4.556 0.000 0.000 0.311 291 H C 0.019 175.378 175.328 0.051 0.000 1.175 291 H CA 0.763 56.829 56.048 0.029 0.000 1.143 291 H CB -1.969 27.806 29.762 0.022 0.000 1.434 291 H HN 0.617 nan 8.280 nan 0.000 0.418 292 S N -2.919 112.864 115.700 0.139 0.000 3.476 292 S HA -0.179 4.291 4.470 0.000 0.000 0.309 292 S C 0.771 175.559 174.600 0.313 0.000 1.222 292 S CA 0.689 59.016 58.200 0.212 0.000 0.922 292 S CB -1.288 61.983 63.200 0.118 0.000 1.023 292 S HN 0.378 nan 8.310 nan 0.000 0.591 293 V N 1.953 122.003 119.914 0.227 0.000 2.439 293 V HA 0.320 4.440 4.120 0.000 0.000 0.271 293 V C 0.362 176.532 176.094 0.126 0.000 1.040 293 V CA -0.211 62.181 62.300 0.153 0.000 1.002 293 V CB 1.073 32.963 31.823 0.112 0.000 1.000 293 V HN 0.441 nan 8.190 nan 0.000 0.477 294 L N 5.979 127.218 121.223 0.026 0.000 2.334 294 L HA 0.575 4.915 4.340 0.000 0.000 0.277 294 L C 0.329 177.141 176.870 -0.097 0.000 1.075 294 L CA 0.844 55.587 54.840 -0.161 0.000 0.804 294 L CB 1.741 43.614 42.059 -0.311 0.000 1.174 294 L HN 0.685 nan 8.230 nan 0.000 0.438 295 T N 5.643 120.146 114.554 -0.086 0.000 2.824 295 T HA 0.542 4.893 4.350 0.000 0.000 0.282 295 T C -0.272 174.426 174.700 -0.003 0.000 0.993 295 T CA -0.248 61.858 62.100 0.010 0.000 0.967 295 T CB 0.928 69.863 68.868 0.112 0.000 0.960 295 T HN 0.386 nan 8.240 nan 0.000 0.441 296 I N 4.037 124.642 120.570 0.059 0.000 2.325 296 I HA 0.244 4.414 4.170 0.000 0.000 0.291 296 I C 0.270 176.562 176.117 0.293 0.000 1.019 296 I CA -0.871 60.487 61.300 0.096 0.000 1.302 296 I CB 0.593 38.678 38.000 0.141 0.000 1.401 296 I HN 0.544 nan 8.210 nan 0.000 0.485 297 H N 4.668 123.817 119.070 0.132 0.000 2.790 297 H HA 0.167 4.724 4.556 0.001 0.000 0.358 297 H C 0.724 176.094 175.328 0.070 0.000 1.103 297 H CA -0.160 55.944 56.048 0.093 0.000 1.426 297 H CB 0.747 30.554 29.762 0.075 0.000 1.424 297 H HN 0.565 nan 8.280 nan 0.000 0.599 298 T N 0.578 115.196 114.554 0.106 0.000 3.412 298 T HA 0.009 4.360 4.350 0.000 0.000 0.193 298 T C 1.148 175.833 174.700 -0.026 0.000 0.810 298 T CA 0.291 62.352 62.100 -0.065 0.000 1.910 298 T CB -0.041 68.716 68.868 -0.186 0.000 1.974 298 T HN 0.590 nan 8.240 nan 0.000 0.443 307 A N 2.202 125.048 122.820 0.045 0.000 2.401 307 A HA 0.614 4.935 4.320 0.000 0.000 0.259 307 A C 0.154 177.749 177.584 0.018 0.000 1.103 307 A CA 0.368 52.425 52.037 0.032 0.000 0.789 307 A CB 0.662 19.684 19.000 0.037 0.000 1.035 307 A HN 0.511 nan 8.150 nan 0.000 0.491 308 S N 2.296 118.000 115.700 0.006 0.000 2.605 308 S HA 0.671 5.142 4.470 0.000 0.000 0.308 308 S C 0.268 174.867 174.600 -0.002 0.000 1.113 308 S CA -0.062 58.139 58.200 0.001 0.000 1.049 308 S CB 1.116 64.312 63.200 -0.006 0.000 1.001 308 S HN 1.465 nan 8.310 nan 0.000 0.480 309 G N 2.118 110.919 108.800 0.001 0.000 2.636 309 G HA2 0.278 4.238 3.960 0.000 0.000 0.246 309 G HA3 0.278 4.238 3.960 0.000 0.000 0.246 309 G C 0.615 175.514 174.900 -0.001 0.000 1.216 309 G CA -0.579 44.522 45.100 0.001 0.000 0.854 309 G HN 0.727 nan 8.290 nan 0.000 0.572 310 K N 0.694 121.094 120.400 -0.000 0.000 2.152 310 K HA -0.071 4.249 4.320 0.000 0.000 0.206 310 K C 2.714 179.314 176.600 0.000 0.000 1.048 310 K CA 1.823 58.110 56.287 -0.001 0.000 0.933 310 K CB -0.402 32.099 32.500 0.002 0.000 0.721 310 K HN 0.476 nan 8.250 nan 0.000 0.447 311 A N 0.308 123.129 122.820 0.001 0.000 1.898 311 A HA -0.086 4.234 4.320 0.000 0.000 0.216 311 A C 2.125 179.709 177.584 -0.000 0.000 1.181 311 A CA 1.423 53.461 52.037 0.001 0.000 0.620 311 A CB -0.564 18.437 19.000 0.002 0.000 0.819 311 A HN 0.275 nan 8.150 nan 0.000 0.442 312 I N -0.788 119.782 120.570 -0.001 0.000 2.286 312 I HA -0.243 3.928 4.170 0.000 0.000 0.248 312 I C 2.737 178.852 176.117 -0.004 0.000 1.115 312 I CA 1.232 62.530 61.300 -0.002 0.000 1.392 312 I CB -0.348 37.651 38.000 -0.002 0.000 1.065 312 I HN 0.331 nan 8.210 nan 0.000 0.418 313 Q N 0.951 120.748 119.800 -0.004 0.000 2.050 313 Q HA -0.175 4.166 4.340 0.000 0.000 0.202 313 Q C 2.275 178.274 176.000 -0.002 0.000 0.980 313 Q CA 2.273 58.073 55.803 -0.005 0.000 0.840 313 Q CB -0.476 28.258 28.738 -0.007 0.000 0.898 313 Q HN 0.402 nan 8.270 nan 0.000 0.424 314 T N 0.680 115.234 114.554 -0.000 0.000 2.833 314 T HA -0.086 4.264 4.350 0.000 0.000 0.269 314 T C 1.949 176.649 174.700 0.001 0.000 1.054 314 T CA 1.203 63.304 62.100 0.002 0.000 1.135 314 T CB -0.166 68.704 68.868 0.003 0.000 0.869 314 T HN 0.072 nan 8.240 nan 0.000 0.466 315 V N 1.216 121.129 119.914 -0.001 0.000 2.295 315 V HA -0.145 3.975 4.120 0.000 0.000 0.246 315 V C 2.312 178.403 176.094 -0.005 0.000 1.049 315 V CA 1.395 63.693 62.300 -0.003 0.000 1.024 315 V CB -0.549 31.271 31.823 -0.004 0.000 0.648 315 V HN 0.386 nan 8.190 nan 0.000 0.447 316 I N -0.177 120.390 120.570 -0.005 0.000 2.361 316 I HA -0.160 4.010 4.170 0.000 0.000 0.251 316 I C 2.344 178.460 176.117 -0.002 0.000 1.133 316 I CA 1.341 62.638 61.300 -0.006 0.000 1.413 316 I CB -0.663 37.333 38.000 -0.006 0.000 1.073 316 I HN 0.230 nan 8.210 nan 0.000 0.424 317 K N 0.236 120.637 120.400 0.001 0.000 2.211 317 K HA -0.092 4.229 4.320 0.000 0.000 0.203 317 K C 1.734 178.336 176.600 0.004 0.000 1.050 317 K CA 1.015 57.305 56.287 0.006 0.000 0.945 317 K CB -0.628 31.877 32.500 0.008 0.000 0.732 317 K HN 0.335 nan 8.250 nan 0.000 0.451 318 N N 1.672 120.372 118.700 0.001 0.000 2.223 318 N HA -0.135 4.605 4.740 0.000 0.000 0.185 318 N C 1.056 176.564 175.510 -0.004 0.000 1.016 318 N CA 1.190 54.240 53.050 -0.001 0.000 0.863 318 N CB -0.254 38.231 38.487 -0.002 0.000 0.983 318 N HN 0.142 nan 8.380 nan 0.000 0.429 319 D N 0.700 121.095 120.400 -0.008 0.000 2.203 319 D HA -0.156 4.485 4.640 0.000 0.000 0.199 319 D C 0.294 176.588 176.300 -0.011 0.000 0.997 319 D CA 1.066 55.057 54.000 -0.015 0.000 0.863 319 D CB -0.186 40.600 40.800 -0.022 0.000 0.928 319 D HN 0.468 nan 8.370 nan 0.000 0.458 320 E N -0.098 120.101 120.200 -0.002 0.000 2.422 320 E HA 0.265 4.615 4.350 0.000 0.000 0.267 320 E C -0.125 176.478 176.600 0.005 0.000 1.466 320 E CA -0.056 56.346 56.400 0.004 0.000 1.767 320 E CB 0.066 29.775 29.700 0.014 0.000 1.471 320 E HN 0.259 nan 8.360 nan 0.000 0.446 321 L N 0.000 121.223 121.223 0.001 0.000 2.949 321 L HA 0.000 4.340 4.340 0.000 0.000 0.249 321 L CA 0.000 54.841 54.840 0.002 0.000 0.813 321 L CB 0.000 42.060 42.059 0.002 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502