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 1w48_1_A 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 HSVLTIHTXX 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 0.000 176.192 176.300 -0.179 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 I N -0.940 119.497 120.570 -0.223 0.000 2.677 2 I HA 0.651 4.821 4.170 -0.000 0.000 0.305 2 I C -1.029 174.835 176.117 -0.422 0.000 0.988 2 I CA -0.441 60.751 61.300 -0.180 0.000 1.260 2 I CB 1.269 39.217 38.000 -0.087 0.000 1.410 2 I HN 0.568 nan 8.210 nan 0.000 0.523 3 H N 4.859 123.869 119.070 -0.099 0.000 2.717 3 H HA 0.545 5.101 4.556 0.000 0.000 0.366 3 H C -0.980 174.057 175.328 -0.485 0.000 1.132 3 H CA -0.621 55.256 56.048 -0.286 0.000 1.180 3 H CB 2.501 32.080 29.762 -0.307 0.000 1.678 3 H HN 0.496 nan 8.280 nan 0.000 0.537 4 L N 2.845 123.824 121.223 -0.408 0.000 2.334 4 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 4 L C -0.955 175.609 176.870 -0.511 0.000 1.036 4 L CA -0.682 53.958 54.840 -0.334 0.000 0.807 4 L CB 0.689 42.661 42.059 -0.145 0.000 1.231 4 L HN 0.461 nan 8.230 nan 0.000 0.438 5 Y N -0.320 120.031 120.300 0.086 0.000 2.588 5 Y HA 0.439 4.989 4.550 0.000 0.000 0.343 5 Y C -0.588 175.352 175.900 0.066 0.000 1.065 5 Y CA -1.376 56.785 58.100 0.102 0.000 1.038 5 Y CB 1.812 40.367 38.460 0.158 0.000 1.297 5 Y HN 0.643 nan 8.280 nan 0.000 0.467 6 D N -0.567 119.995 120.400 0.269 0.000 2.585 6 D HA 0.618 5.258 4.640 -0.000 0.000 0.254 6 D C 0.673 177.081 176.300 0.180 0.000 1.067 6 D CA -0.493 53.602 54.000 0.158 0.000 1.090 6 D CB 0.818 41.681 40.800 0.106 0.000 1.408 6 D HN 0.575 nan 8.370 nan 0.000 0.554 7 A N 0.088 122.981 122.820 0.121 0.000 1.892 7 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 7 A C 1.827 179.501 177.584 0.151 0.000 1.188 7 A CA 1.854 53.971 52.037 0.133 0.000 0.631 7 A CB -0.855 18.192 19.000 0.080 0.000 0.822 7 A HN 0.564 nan 8.150 nan 0.000 0.447 8 K N 0.088 120.556 120.400 0.112 0.000 2.026 8 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 8 K C 2.409 179.070 176.600 0.101 0.000 1.048 8 K CA 1.760 58.099 56.287 0.087 0.000 0.929 8 K CB -0.260 32.279 32.500 0.065 0.000 0.713 8 K HN 0.684 nan 8.250 nan 0.000 0.439 9 S N 0.422 116.218 115.700 0.160 0.000 2.428 9 S HA -0.112 4.358 4.470 -0.000 0.000 0.230 9 S C 1.844 176.554 174.600 0.184 0.000 1.014 9 S CA 0.468 58.786 58.200 0.196 0.000 0.957 9 S CB -0.398 62.968 63.200 0.278 0.000 0.784 9 S HN 0.261 nan 8.310 nan 0.000 0.499 10 F N 3.031 122.991 119.950 0.018 0.000 2.163 10 F HA 0.227 4.754 4.527 0.000 0.000 0.297 10 F C 2.508 178.227 175.800 -0.135 0.000 1.094 10 F CA 0.467 58.347 58.000 -0.200 0.000 1.290 10 F CB -0.955 37.933 39.000 -0.186 0.000 1.017 10 F HN 0.271 nan 8.300 nan 0.000 0.483 11 A N 0.346 123.102 122.820 -0.105 0.000 1.902 11 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 11 A C 2.297 179.767 177.584 -0.190 0.000 1.181 11 A CA 1.888 53.825 52.037 -0.166 0.000 0.623 11 A CB -0.702 18.276 19.000 -0.037 0.000 0.818 11 A HN 0.430 nan 8.150 nan 0.000 0.443 12 K N -0.947 119.387 120.400 -0.110 0.000 2.057 12 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 12 K C 1.953 178.474 176.600 -0.132 0.000 1.049 12 K CA 1.384 57.621 56.287 -0.084 0.000 0.931 12 K CB -0.387 32.102 32.500 -0.018 0.000 0.714 12 K HN 0.422 nan 8.250 nan 0.000 0.440 13 L N 1.449 122.553 121.223 -0.200 0.000 2.017 13 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 13 L C 2.117 178.803 176.870 -0.307 0.000 1.073 13 L CA 1.682 56.373 54.840 -0.248 0.000 0.745 13 L CB -0.252 41.591 42.059 -0.360 0.000 0.894 13 L HN 0.015 nan 8.230 nan 0.000 0.432 14 R N 0.063 120.284 120.500 -0.466 0.000 2.096 14 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 14 R C 2.203 178.413 176.300 -0.149 0.000 1.127 14 R CA 1.328 57.210 56.100 -0.363 0.000 0.968 14 R CB -1.281 28.735 30.300 -0.472 0.000 0.861 14 R HN 0.584 nan 8.270 nan 0.000 0.440 15 A N 0.759 123.496 122.820 -0.138 0.000 1.929 15 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 15 A C 2.338 179.930 177.584 0.013 0.000 1.176 15 A CA 1.557 53.560 52.037 -0.057 0.000 0.628 15 A CB -0.448 18.505 19.000 -0.079 0.000 0.816 15 A HN 0.317 nan 8.150 nan 0.000 0.444 16 A N -0.571 122.225 122.820 -0.040 0.000 1.930 16 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 16 A C 2.100 179.663 177.584 -0.035 0.000 1.175 16 A CA 1.563 53.580 52.037 -0.034 0.000 0.627 16 A CB -0.506 18.454 19.000 -0.066 0.000 0.815 16 A HN 0.637 nan 8.150 nan 0.000 0.443 17 Q N -2.011 117.757 119.800 -0.053 0.000 2.119 17 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 17 Q C 1.963 177.986 176.000 0.039 0.000 0.972 17 Q CA 1.673 57.442 55.803 -0.056 0.000 0.847 17 Q CB -0.373 28.315 28.738 -0.084 0.000 0.903 17 Q HN 0.820 nan 8.270 nan 0.000 0.433 18 Y N 0.993 121.297 120.300 0.005 0.000 2.128 18 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 18 Y C 2.247 178.263 175.900 0.192 0.000 1.154 18 Y CA 1.632 59.815 58.100 0.138 0.000 1.149 18 Y CB -0.296 38.191 38.460 0.044 0.000 0.976 18 Y HN 0.098 nan 8.280 nan 0.000 0.505 19 A N 0.146 123.103 122.820 0.228 0.000 1.969 19 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 19 A C 2.342 179.932 177.584 0.010 0.000 1.169 19 A CA 1.391 53.507 52.037 0.130 0.000 0.635 19 A CB -1.358 17.706 19.000 0.107 0.000 0.810 19 A HN 0.592 nan 8.150 nan 0.000 0.445 20 A N -1.551 121.252 122.820 -0.028 0.000 2.024 20 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 20 A C 1.916 179.458 177.584 -0.071 0.000 1.164 20 A CA 1.695 53.676 52.037 -0.093 0.000 0.643 20 A CB -0.483 18.404 19.000 -0.187 0.000 0.806 20 A HN 0.701 nan 8.150 nan 0.000 0.451 21 F N -1.282 118.530 119.950 -0.229 0.000 2.399 21 F HA 0.138 4.665 4.527 0.000 0.000 0.282 21 F C 2.380 177.965 175.800 -0.358 0.000 1.027 21 F CA 1.110 58.914 58.000 -0.326 0.000 1.333 21 F CB -0.111 38.593 39.000 -0.494 0.000 1.132 21 F HN 0.284 nan 8.300 nan 0.000 0.590 22 H N -0.998 117.894 119.070 -0.296 0.000 2.436 22 H HA 0.016 4.572 4.556 -0.000 0.000 0.294 22 H C 1.848 177.051 175.328 -0.209 0.000 1.048 22 H CA 1.964 57.811 56.048 -0.336 0.000 1.353 22 H CB -0.328 29.143 29.762 -0.484 0.000 1.414 22 H HN 0.386 nan 8.280 nan 0.000 0.536 23 T N -2.615 111.931 114.554 -0.013 0.000 2.958 23 T HA 0.056 4.406 4.350 -0.000 0.000 0.256 23 T C 0.473 175.163 174.700 -0.017 0.000 0.983 23 T CA -0.408 61.697 62.100 0.009 0.000 0.924 23 T CB 0.372 69.286 68.868 0.076 0.000 1.136 23 T HN -0.115 nan 8.240 nan 0.000 0.506 24 D N 2.679 123.059 120.400 -0.033 0.000 2.378 24 D HA 0.516 5.156 4.640 -0.000 0.000 0.238 24 D C 0.369 176.655 176.300 -0.023 0.000 1.180 24 D CA 0.113 54.106 54.000 -0.012 0.000 0.895 24 D CB 0.798 41.600 40.800 0.005 0.000 1.192 24 D HN 0.559 nan 8.370 nan 0.000 0.438 25 A N 2.457 125.281 122.820 0.008 0.000 2.488 25 A HA 0.329 4.649 4.320 -0.000 0.000 0.249 25 A C -2.133 175.459 177.584 0.012 0.000 1.083 25 A CA -0.951 51.090 52.037 0.007 0.000 0.768 25 A CB -0.261 18.753 19.000 0.024 0.000 1.017 25 A HN 0.312 nan 8.150 nan 0.000 0.496 26 P HA 0.206 nan 4.420 nan 0.000 0.262 26 P C 1.055 178.385 177.300 0.049 0.000 1.182 26 P CA 1.867 64.968 63.100 0.002 0.000 0.761 26 P CB 0.547 32.244 31.700 -0.004 0.000 0.795 27 G N 2.671 111.521 108.800 0.083 0.000 2.168 27 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 27 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 27 G C 1.213 176.227 174.900 0.191 0.000 0.977 27 G CA 0.685 45.866 45.100 0.134 0.000 0.659 27 G HN 0.594 nan 8.290 nan 0.000 0.533 28 S N -1.463 114.338 115.700 0.167 0.000 2.406 28 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 28 S C 1.853 176.578 174.600 0.209 0.000 1.020 28 S CA 1.227 59.521 58.200 0.158 0.000 0.965 28 S CB -0.527 62.745 63.200 0.120 0.000 0.798 28 S HN 0.747 nan 8.310 nan 0.000 0.488 29 W N 1.223 122.572 121.300 0.082 0.000 2.363 29 W HA -0.147 4.513 4.660 -0.000 0.000 0.296 29 W C 1.778 178.370 176.519 0.122 0.000 1.212 29 W CA 0.927 58.323 57.345 0.086 0.000 1.260 29 W CB -0.352 29.143 29.460 0.058 0.000 1.131 29 W HN 0.398 nan 8.180 nan 0.000 0.530 30 F N 2.214 122.183 119.950 0.032 0.000 2.134 30 F HA -0.228 4.298 4.527 -0.000 0.000 0.299 30 F C 1.995 177.703 175.800 -0.153 0.000 1.097 30 F CA 2.304 60.258 58.000 -0.076 0.000 1.264 30 F CB -0.744 38.261 39.000 0.008 0.000 1.001 30 F HN -0.269 nan 8.300 nan 0.000 0.479 31 D N -1.098 119.277 120.400 -0.042 0.000 2.144 31 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 31 D C 2.278 178.416 176.300 -0.268 0.000 0.984 31 D CA 1.435 55.349 54.000 -0.144 0.000 0.834 31 D CB -0.735 40.067 40.800 0.003 0.000 0.955 31 D HN 0.479 nan 8.370 nan 0.000 0.465 32 H N 0.674 119.519 119.070 -0.375 0.000 2.321 32 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 32 H C 1.820 176.774 175.328 -0.624 0.000 1.087 32 H CA 2.291 58.047 56.048 -0.485 0.000 1.319 32 H CB 0.227 29.619 29.762 -0.616 0.000 1.379 32 H HN 0.205 nan 8.280 nan 0.000 0.501 33 T N -1.905 112.134 114.554 -0.859 0.000 2.951 33 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 33 T C 2.285 176.572 174.700 -0.689 0.000 1.073 33 T CA 1.097 62.691 62.100 -0.842 0.000 1.134 33 T CB -0.392 68.000 68.868 -0.793 0.000 0.884 33 T HN 0.148 nan 8.240 nan 0.000 0.479 34 S N 1.441 116.728 115.700 -0.687 0.000 2.382 34 S HA 0.070 4.540 4.470 -0.000 0.000 0.228 34 S C 2.402 176.757 174.600 -0.408 0.000 1.027 34 S CA 1.078 58.941 58.200 -0.561 0.000 0.991 34 S CB -1.010 61.856 63.200 -0.556 0.000 0.823 34 S HN 0.770 nan 8.310 nan 0.000 0.469 35 G N 1.301 109.852 108.800 -0.415 0.000 2.402 35 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 35 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 35 G C 1.459 176.156 174.900 -0.338 0.000 1.162 35 G CA 0.940 45.841 45.100 -0.331 0.000 0.777 35 G HN 0.414 nan 8.290 nan 0.000 0.539 36 V N 1.079 120.715 119.914 -0.462 0.000 2.287 36 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 36 V C 2.934 178.866 176.094 -0.270 0.000 1.053 36 V CA 1.596 63.670 62.300 -0.377 0.000 1.027 36 V CB -0.558 30.987 31.823 -0.462 0.000 0.646 36 V HN 0.340 nan 8.190 nan 0.000 0.447 37 L N -0.255 120.790 121.223 -0.298 0.000 2.042 37 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 37 L C 2.559 179.339 176.870 -0.149 0.000 1.076 37 L CA 1.867 56.585 54.840 -0.204 0.000 0.749 37 L CB -0.651 41.278 42.059 -0.218 0.000 0.893 37 L HN 0.406 nan 8.230 nan 0.000 0.432 38 E N -0.502 119.597 120.200 -0.169 0.000 2.268 38 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 38 E C 2.050 178.589 176.600 -0.102 0.000 0.995 38 E CA 1.194 57.519 56.400 -0.126 0.000 0.836 38 E CB -0.017 29.602 29.700 -0.134 0.000 0.763 38 E HN 0.492 nan 8.360 nan 0.000 0.491 39 S N -0.027 115.603 115.700 -0.116 0.000 2.593 39 S HA 0.059 4.529 4.470 -0.000 0.000 0.217 39 S C 0.793 175.355 174.600 -0.065 0.000 0.966 39 S CA -0.413 57.734 58.200 -0.089 0.000 0.914 39 S CB 0.114 63.253 63.200 -0.101 0.000 0.776 39 S HN -0.100 nan 8.310 nan 0.000 0.523 40 V N 2.846 122.722 119.914 -0.064 0.000 2.686 40 V HA 0.167 4.287 4.120 -0.000 0.000 0.295 40 V C 0.520 176.599 176.094 -0.025 0.000 1.055 40 V CA -0.539 61.737 62.300 -0.039 0.000 1.050 40 V CB 0.914 32.715 31.823 -0.036 0.000 0.984 40 V HN 0.513 nan 8.190 nan 0.000 0.482 41 E N 2.697 122.893 120.200 -0.007 0.000 2.413 41 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 41 E C -0.639 175.963 176.600 0.004 0.000 1.015 41 E CA -0.159 56.243 56.400 0.004 0.000 0.916 41 E CB 0.338 30.052 29.700 0.024 0.000 0.947 41 E HN 0.652 nan 8.360 nan 0.000 0.440 42 D N 0.906 121.308 120.400 0.003 0.000 2.455 42 D HA 0.196 4.836 4.640 -0.000 0.000 0.241 42 D C 1.120 177.430 176.300 0.016 0.000 1.138 42 D CA 1.521 55.522 54.000 0.002 0.000 0.877 42 D CB 0.595 41.395 40.800 0.000 0.000 1.187 42 D HN 0.666 nan 8.370 nan 0.000 0.451 43 G N 1.647 110.449 108.800 0.004 0.000 2.225 43 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 43 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 43 G C 0.599 175.481 174.900 -0.030 0.000 0.988 43 G CA 0.209 45.316 45.100 0.012 0.000 0.625 43 G HN 0.592 nan 8.290 nan 0.000 0.527 44 T N 3.606 118.136 114.554 -0.041 0.000 2.851 44 T HA 0.479 4.829 4.350 -0.000 0.000 0.298 44 T C -2.174 172.390 174.700 -0.227 0.000 0.977 44 T CA -0.406 61.615 62.100 -0.132 0.000 1.126 44 T CB 1.557 70.410 68.868 -0.025 0.000 0.916 44 T HN 0.086 nan 8.240 nan 0.000 0.529 45 P HA 0.086 nan 4.420 nan 0.000 0.267 45 P C 0.696 177.919 177.300 -0.127 0.000 1.205 45 P CA -0.167 62.746 63.100 -0.312 0.000 0.765 45 P CB 0.548 31.971 31.700 -0.461 0.000 0.828 46 V N 1.765 121.663 119.914 -0.026 0.000 3.572 46 V HA 0.400 4.520 4.120 -0.000 0.000 0.260 46 V C 0.101 176.278 176.094 0.138 0.000 1.324 46 V CA 0.328 62.691 62.300 0.105 0.000 1.068 46 V CB -0.024 31.909 31.823 0.182 0.000 0.837 46 V HN 0.286 nan 8.190 nan 0.000 0.450 47 L N 1.283 122.494 121.223 -0.020 0.000 2.493 47 L HA 0.940 5.280 4.340 -0.000 0.000 0.265 47 L C -0.760 176.031 176.870 -0.132 0.000 0.954 47 L CA -0.296 54.406 54.840 -0.230 0.000 0.844 47 L CB 1.759 43.505 42.059 -0.521 0.000 1.302 47 L HN 0.291 nan 8.230 nan 0.000 0.405 48 A N 5.581 128.284 122.820 -0.195 0.000 2.371 48 A HA 0.853 5.173 4.320 -0.000 0.000 0.311 48 A C -1.384 176.136 177.584 -0.108 0.000 1.068 48 A CA -0.456 51.517 52.037 -0.106 0.000 0.744 48 A CB 1.200 20.122 19.000 -0.131 0.000 1.239 48 A HN 0.855 nan 8.150 nan 0.000 0.435 49 I N 1.465 122.020 120.570 -0.026 0.000 2.686 49 I HA 0.677 4.847 4.170 -0.000 0.000 0.295 49 I C 0.469 176.609 176.117 0.038 0.000 1.114 49 I CA -0.656 60.621 61.300 -0.038 0.000 1.038 49 I CB 2.047 39.990 38.000 -0.095 0.000 1.238 49 I HN 0.771 nan 8.210 nan 0.000 0.420 50 G N 5.736 114.575 108.800 0.065 0.000 2.432 50 G HA2 0.486 4.446 3.960 -0.000 0.000 0.257 50 G HA3 0.486 4.446 3.960 -0.000 0.000 0.257 50 G C -0.212 174.828 174.900 0.232 0.000 1.238 50 G CA -0.322 44.864 45.100 0.143 0.000 0.838 50 G HN 0.622 nan 8.290 nan 0.000 0.547 51 V N 0.663 120.735 119.914 0.264 0.000 3.336 51 V HA 0.475 4.595 4.120 -0.000 0.000 0.314 51 V C 1.526 177.842 176.094 0.371 0.000 1.088 51 V CA -0.338 62.177 62.300 0.359 0.000 1.033 51 V CB 1.302 33.318 31.823 0.321 0.000 1.181 51 V HN 0.846 nan 8.190 nan 0.000 0.449 52 E N 0.913 121.351 120.200 0.396 0.000 2.086 52 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 52 E C 2.108 178.722 176.600 0.022 0.000 1.012 52 E CA 2.363 58.814 56.400 0.085 0.000 0.812 52 E CB -0.178 29.590 29.700 0.114 0.000 0.743 52 E HN 1.002 nan 8.360 nan 0.000 0.453 53 S N -1.611 114.122 115.700 0.055 0.000 2.399 53 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 53 S C 1.688 176.297 174.600 0.015 0.000 1.022 53 S CA 1.145 59.350 58.200 0.008 0.000 0.983 53 S CB 0.206 63.385 63.200 -0.035 0.000 0.803 53 S HN 0.559 nan 8.310 nan 0.000 0.480 54 G N 0.338 109.172 108.800 0.056 0.000 2.229 54 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.189 54 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.189 54 G C -0.379 174.564 174.900 0.071 0.000 1.000 54 G CA -0.009 45.132 45.100 0.068 0.000 0.663 54 G HN 0.498 nan 8.290 nan 0.000 0.493 55 D N 0.723 121.157 120.400 0.056 0.000 2.377 55 D HA 0.674 5.314 4.640 -0.000 0.000 0.245 55 D C 0.630 177.034 176.300 0.172 0.000 1.196 55 D CA 0.949 54.991 54.000 0.070 0.000 0.962 55 D CB 1.372 42.131 40.800 -0.068 0.000 1.127 55 D HN 0.759 nan 8.370 nan 0.000 0.471 56 A N 0.444 123.395 122.820 0.218 0.000 2.386 56 A HA 0.661 4.981 4.320 -0.000 0.000 0.311 56 A C -0.265 177.411 177.584 0.153 0.000 1.068 56 A CA -0.773 51.365 52.037 0.169 0.000 0.743 56 A CB 0.743 19.793 19.000 0.083 0.000 1.258 56 A HN 0.517 nan 8.150 nan 0.000 0.429 57 I N -0.236 120.354 120.570 0.033 0.000 2.577 57 I HA 0.846 5.016 4.170 -0.000 0.000 0.305 57 I C -0.847 175.138 176.117 -0.219 0.000 0.986 57 I CA -0.988 60.191 61.300 -0.201 0.000 1.189 57 I CB 1.729 39.567 38.000 -0.270 0.000 1.355 57 I HN 0.243 nan 8.210 nan 0.000 0.476 58 V N 4.399 124.063 119.914 -0.416 0.000 2.680 58 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 58 V C -0.628 175.139 176.094 -0.544 0.000 1.052 58 V CA -0.387 61.725 62.300 -0.313 0.000 0.908 58 V CB 1.693 33.376 31.823 -0.234 0.000 1.001 58 V HN 0.603 nan 8.190 nan 0.000 0.431 59 F N 1.390 121.238 119.950 -0.171 0.000 2.611 59 F HA 0.663 5.190 4.527 0.000 0.000 0.324 59 F C 0.101 175.826 175.800 -0.126 0.000 1.061 59 F CA -0.958 56.957 58.000 -0.141 0.000 0.954 59 F CB 1.527 40.448 39.000 -0.133 0.000 1.301 59 F HN 0.684 nan 8.300 nan 0.000 0.482 60 D N -0.593 119.866 120.400 0.097 0.000 2.549 60 D HA 0.225 4.865 4.640 -0.000 0.000 0.270 60 D C 0.578 176.913 176.300 0.058 0.000 1.181 60 D CA -0.780 53.236 54.000 0.026 0.000 1.070 60 D CB 0.520 41.311 40.800 -0.014 0.000 1.154 60 D HN 0.607 nan 8.370 nan 0.000 0.602 61 K N -0.614 119.801 120.400 0.026 0.000 2.442 61 K HA -0.130 4.190 4.320 -0.000 0.000 0.199 61 K C 0.099 176.702 176.600 0.004 0.000 1.044 61 K CA 1.122 57.420 56.287 0.017 0.000 0.941 61 K CB -0.660 31.829 32.500 -0.018 0.000 0.759 61 K HN 0.343 nan 8.250 nan 0.000 0.472 62 N N 0.666 119.374 118.700 0.013 0.000 2.279 62 N HA 0.243 4.983 4.740 -0.000 0.000 0.226 62 N C -0.612 174.915 175.510 0.028 0.000 1.126 62 N CA 0.307 53.361 53.050 0.006 0.000 0.846 62 N CB 1.110 39.597 38.487 0.000 0.000 1.050 62 N HN 0.334 nan 8.380 nan 0.000 0.502 63 A N 0.276 123.125 122.820 0.050 0.000 2.799 63 A HA -0.221 4.099 4.320 -0.000 0.000 0.287 63 A C -0.104 177.607 177.584 0.212 0.000 1.484 63 A CA 0.903 52.982 52.037 0.071 0.000 0.813 63 A CB -1.223 17.759 19.000 -0.031 0.000 1.009 63 A HN 0.303 nan 8.150 nan 0.000 0.545 64 Q N -0.470 119.445 119.800 0.192 0.000 2.293 64 Q HA 0.402 4.742 4.340 -0.000 0.000 0.261 64 Q C 0.339 176.364 176.000 0.042 0.000 0.960 64 Q CA -0.529 55.347 55.803 0.123 0.000 0.882 64 Q CB 1.377 30.135 28.738 0.033 0.000 1.275 64 Q HN 0.621 nan 8.270 nan 0.000 0.445 65 R N 2.774 123.194 120.500 -0.134 0.000 2.449 65 R HA 0.221 4.561 4.340 -0.000 0.000 0.296 65 R C -0.348 175.746 176.300 -0.344 0.000 1.047 65 R CA -0.002 55.770 56.100 -0.546 0.000 1.018 65 R CB 0.231 30.179 30.300 -0.586 0.000 0.962 65 R HN 0.547 nan 8.270 nan 0.000 0.428 66 I N 6.295 126.644 120.570 -0.368 0.000 2.325 66 I HA 0.033 4.203 4.170 -0.000 0.000 0.291 66 I C 1.319 177.299 176.117 -0.228 0.000 1.019 66 I CA -0.413 60.751 61.300 -0.227 0.000 1.302 66 I CB 1.743 39.623 38.000 -0.201 0.000 1.401 66 I HN 0.613 nan 8.210 nan 0.000 0.485 67 V N 3.018 122.839 119.914 -0.155 0.000 3.125 67 V HA 0.465 4.585 4.120 -0.000 0.000 0.249 67 V C 0.741 176.799 176.094 -0.060 0.000 1.113 67 V CA 0.338 62.553 62.300 -0.142 0.000 1.106 67 V CB 0.091 31.841 31.823 -0.121 0.000 0.768 67 V HN 0.677 nan 8.190 nan 0.000 0.468 68 A N -0.408 122.405 122.820 -0.012 0.000 2.381 68 A HA 0.792 5.112 4.320 -0.000 0.000 0.299 68 A C -1.588 176.071 177.584 0.125 0.000 1.049 68 A CA -0.479 51.580 52.037 0.037 0.000 0.715 68 A CB 1.385 20.394 19.000 0.015 0.000 1.222 68 A HN 0.654 nan 8.150 nan 0.000 0.428 69 Y N 2.263 122.542 120.300 -0.035 0.000 2.298 69 Y HA 0.367 4.917 4.550 -0.000 0.000 0.322 69 Y C -0.264 175.626 175.900 -0.016 0.000 1.138 69 Y CA -0.457 57.626 58.100 -0.028 0.000 1.127 69 Y CB 1.253 39.692 38.460 -0.035 0.000 1.178 69 Y HN 0.696 nan 8.280 nan 0.000 0.428 70 K N 4.367 124.528 120.400 -0.399 0.000 2.489 70 K HA -0.047 4.273 4.320 -0.000 0.000 0.278 70 K C 0.108 176.462 176.600 -0.410 0.000 1.000 70 K CA 0.150 56.244 56.287 -0.321 0.000 1.012 70 K CB 0.568 32.910 32.500 -0.265 0.000 0.903 70 K HN 0.783 nan 8.250 nan 0.000 0.485 71 E N 3.114 123.213 120.200 -0.169 0.000 2.653 71 E HA -0.160 4.190 4.350 -0.000 0.000 0.264 71 E C -0.789 175.741 176.600 -0.115 0.000 0.949 71 E CA 0.876 57.227 56.400 -0.082 0.000 0.953 71 E CB 0.524 30.206 29.700 -0.030 0.000 0.925 71 E HN 0.341 nan 8.360 nan 0.000 0.475 72 K N 2.595 122.982 120.400 -0.021 0.000 2.525 72 K HA 0.293 4.613 4.320 -0.000 0.000 0.254 72 K C -1.729 174.913 176.600 0.071 0.000 0.934 72 K CA -0.661 55.630 56.287 0.008 0.000 0.802 72 K CB 1.810 34.325 32.500 0.025 0.000 1.295 72 K HN 0.448 nan 8.250 nan 0.000 0.433 73 S N 1.673 117.402 115.700 0.049 0.000 2.503 73 S HA 0.606 5.076 4.470 -0.000 0.000 0.301 73 S C -1.153 173.480 174.600 0.055 0.000 1.087 73 S CA -0.727 57.507 58.200 0.056 0.000 1.042 73 S CB 1.834 65.057 63.200 0.039 0.000 1.043 73 S HN 0.339 nan 8.310 nan 0.000 0.489 74 V N 3.421 123.373 119.914 0.062 0.000 2.577 74 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 74 V C -0.465 175.658 176.094 0.048 0.000 1.042 74 V CA -1.053 61.281 62.300 0.056 0.000 0.872 74 V CB 1.834 33.697 31.823 0.067 0.000 0.998 74 V HN 0.904 nan 8.190 nan 0.000 0.423 75 K N 3.849 124.271 120.400 0.035 0.000 2.253 75 K HA 0.847 5.167 4.320 -0.000 0.000 0.277 75 K C -0.041 176.573 176.600 0.024 0.000 1.053 75 K CA -0.250 56.053 56.287 0.027 0.000 0.892 75 K CB 1.855 34.366 32.500 0.018 0.000 1.102 75 K HN 0.673 nan 8.250 nan 0.000 0.469 76 A N 2.590 125.423 122.820 0.021 0.000 2.296 76 A HA 0.056 4.376 4.320 -0.000 0.000 0.264 76 A C 1.123 178.708 177.584 0.001 0.000 1.097 76 A CA -0.350 51.696 52.037 0.016 0.000 0.811 76 A CB 0.389 19.396 19.000 0.013 0.000 1.072 76 A HN 1.038 nan 8.150 nan 0.000 0.495 77 E N -0.558 119.641 120.200 -0.002 0.000 2.130 77 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 77 E C 1.037 177.618 176.600 -0.032 0.000 0.998 77 E CA 1.686 58.080 56.400 -0.010 0.000 0.806 77 E CB -0.062 29.637 29.700 -0.002 0.000 0.738 77 E HN 0.762 nan 8.360 nan 0.000 0.459 78 D N -1.115 119.251 120.400 -0.056 0.000 2.271 78 D HA -0.150 4.490 4.640 -0.000 0.000 0.207 78 D C 1.356 177.626 176.300 -0.051 0.000 0.983 78 D CA 1.700 55.651 54.000 -0.083 0.000 0.878 78 D CB -0.176 40.560 40.800 -0.108 0.000 0.920 78 D HN 0.450 nan 8.370 nan 0.000 0.479 79 G N -0.731 108.052 108.800 -0.029 0.000 2.254 79 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.225 79 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.225 79 G C 0.499 175.393 174.900 -0.011 0.000 1.003 79 G CA 0.726 45.816 45.100 -0.017 0.000 0.622 79 G HN 0.770 nan 8.290 nan 0.000 0.507 80 S N -0.447 115.243 115.700 -0.016 0.000 2.587 80 S HA 0.591 5.061 4.470 -0.000 0.000 0.260 80 S C 0.096 174.701 174.600 0.009 0.000 1.353 80 S CA 0.298 58.494 58.200 -0.007 0.000 0.995 80 S CB 2.065 65.256 63.200 -0.016 0.000 0.912 80 S HN 1.231 nan 8.310 nan 0.000 0.568 81 V N 1.324 121.250 119.914 0.020 0.000 2.588 81 V HA 0.577 4.697 4.120 -0.000 0.000 0.304 81 V C -0.055 176.071 176.094 0.055 0.000 1.042 81 V CA -0.712 61.609 62.300 0.035 0.000 0.877 81 V CB 1.770 33.611 31.823 0.031 0.000 0.996 81 V HN 0.998 nan 8.190 nan 0.000 0.425 82 S N 3.913 119.658 115.700 0.075 0.000 2.442 82 S HA 0.738 5.208 4.470 -0.000 0.000 0.297 82 S C -0.750 173.914 174.600 0.107 0.000 1.131 82 S CA -0.412 57.856 58.200 0.114 0.000 1.092 82 S CB 1.063 64.352 63.200 0.148 0.000 0.998 82 S HN 0.510 nan 8.310 nan 0.000 0.478 83 V N 5.691 125.673 119.914 0.113 0.000 2.540 83 V HA 0.620 4.740 4.120 -0.000 0.000 0.302 83 V C -0.554 175.607 176.094 0.112 0.000 1.035 83 V CA -0.674 61.686 62.300 0.100 0.000 0.873 83 V CB 1.747 33.617 31.823 0.077 0.000 0.992 83 V HN 0.712 nan 8.190 nan 0.000 0.428 84 V N 4.352 124.349 119.914 0.139 0.000 2.656 84 V HA 0.660 4.780 4.120 -0.000 0.000 0.307 84 V C -0.526 175.711 176.094 0.238 0.000 1.051 84 V CA -0.465 61.931 62.300 0.159 0.000 0.893 84 V CB 1.804 33.712 31.823 0.140 0.000 0.999 84 V HN 0.960 nan 8.190 nan 0.000 0.426 85 Q N 2.582 122.498 119.800 0.193 0.000 2.320 85 Q HA 0.699 5.039 4.340 -0.000 0.000 0.272 85 Q C -2.388 173.705 176.000 0.156 0.000 1.023 85 Q CA -0.428 55.490 55.803 0.192 0.000 0.855 85 Q CB 2.813 31.605 28.738 0.089 0.000 1.367 85 Q HN 0.563 nan 8.270 nan 0.000 0.406 86 V N 3.243 123.262 119.914 0.175 0.000 2.483 86 V HA 0.519 4.639 4.120 -0.000 0.000 0.297 86 V C -0.786 175.352 176.094 0.073 0.000 1.027 86 V CA -0.698 61.661 62.300 0.097 0.000 0.855 86 V CB 1.806 33.662 31.823 0.056 0.000 0.995 86 V HN 0.682 nan 8.190 nan 0.000 0.424 87 E N 3.206 123.447 120.200 0.069 0.000 2.248 87 E HA 0.331 4.681 4.350 -0.000 0.000 0.267 87 E C 0.230 176.882 176.600 0.086 0.000 0.877 87 E CA -0.644 55.794 56.400 0.064 0.000 0.759 87 E CB 1.797 31.537 29.700 0.066 0.000 1.182 87 E HN 0.798 nan 8.360 nan 0.000 0.418 88 N N 1.834 120.569 118.700 0.058 0.000 2.716 88 N HA -0.322 4.418 4.740 -0.000 0.000 0.250 88 N C 0.653 176.188 175.510 0.042 0.000 1.033 88 N CA 0.676 53.770 53.050 0.074 0.000 0.727 88 N CB -0.626 37.940 38.487 0.132 0.000 0.950 88 N HN 0.895 nan 8.380 nan 0.000 0.541 89 G N -1.597 107.135 108.800 -0.113 0.000 2.162 89 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 89 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 89 G C -0.132 174.327 174.900 -0.736 0.000 0.976 89 G CA 0.627 45.483 45.100 -0.407 0.000 0.655 89 G HN 0.439 nan 8.290 nan 0.000 0.533 90 F N -0.799 119.123 119.950 -0.046 0.000 2.578 90 F HA 0.628 5.155 4.527 0.000 0.000 0.311 90 F C 0.504 176.288 175.800 -0.027 0.000 1.094 90 F CA -1.117 56.859 58.000 -0.040 0.000 0.923 90 F CB 1.740 40.729 39.000 -0.019 0.000 1.230 90 F HN 0.059 nan 8.300 nan 0.000 0.450 91 M N 4.228 123.920 119.600 0.153 0.000 2.303 91 M HA 0.035 4.515 4.480 -0.000 0.000 0.350 91 M C 0.902 177.264 176.300 0.104 0.000 1.518 91 M CA 0.356 55.708 55.300 0.086 0.000 1.070 91 M CB 0.585 33.215 32.600 0.050 0.000 1.910 91 M HN 0.677 nan 8.290 nan 0.000 0.458 92 K N 3.860 124.312 120.400 0.085 0.000 2.276 92 K HA 0.174 4.494 4.320 -0.000 0.000 0.198 92 K C -0.287 176.351 176.600 0.063 0.000 1.052 92 K CA 1.084 57.415 56.287 0.073 0.000 0.984 92 K CB 0.633 33.173 32.500 0.067 0.000 0.836 92 K HN 0.796 nan 8.250 nan 0.000 0.490 93 Q N -0.964 118.877 119.800 0.068 0.000 2.345 93 Q HA 0.498 4.838 4.340 -0.000 0.000 0.275 93 Q C -0.643 175.396 176.000 0.065 0.000 1.063 93 Q CA -0.521 55.323 55.803 0.068 0.000 0.819 93 Q CB 2.525 31.305 28.738 0.070 0.000 1.356 93 Q HN 0.337 nan 8.270 nan 0.000 0.418 94 G N 1.237 110.083 108.800 0.077 0.000 2.260 94 G HA2 0.023 3.983 3.960 -0.000 0.000 0.250 94 G HA3 0.023 3.983 3.960 -0.000 0.000 0.250 94 G C -1.632 173.338 174.900 0.118 0.000 1.340 94 G CA -0.494 44.643 45.100 0.061 0.000 1.056 94 G HN 0.844 nan 8.290 nan 0.000 0.471 95 H N -0.659 118.437 119.070 0.043 0.000 2.990 95 H HA 0.691 5.247 4.556 -0.000 0.000 0.336 95 H C -0.453 174.892 175.328 0.028 0.000 1.306 95 H CA -0.914 55.159 56.048 0.041 0.000 1.118 95 H CB 0.879 30.670 29.762 0.048 0.000 1.856 95 H HN 0.723 nan 8.280 nan 0.000 0.538 96 R N 0.110 120.695 120.500 0.142 0.000 2.582 96 R HA 0.460 4.800 4.340 -0.000 0.000 0.271 96 R C 0.427 176.787 176.300 0.100 0.000 1.078 96 R CA 0.647 56.777 56.100 0.051 0.000 1.127 96 R CB 0.657 30.995 30.300 0.063 0.000 1.038 96 R HN 1.009 nan 8.270 nan 0.000 0.500 97 G N 1.121 109.887 108.800 -0.057 0.000 2.526 97 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.250 97 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.250 97 G C -1.394 173.397 174.900 -0.182 0.000 1.289 97 G CA -0.835 44.211 45.100 -0.090 0.000 0.947 97 G HN 0.578 nan 8.290 nan 0.000 0.517 98 W N 0.335 121.696 121.300 0.102 0.000 2.253 98 W HA 0.522 5.182 4.660 0.000 0.000 0.322 98 W C 1.621 178.189 176.519 0.083 0.000 1.342 98 W CA -0.414 56.972 57.345 0.069 0.000 1.218 98 W CB 0.456 29.966 29.460 0.083 0.000 1.205 98 W HN 0.422 nan 8.180 nan 0.000 0.551 99 L N 4.542 125.885 121.223 0.200 0.000 2.592 99 L HA 0.104 4.444 4.340 -0.000 0.000 0.227 99 L C 0.446 177.408 176.870 0.153 0.000 1.127 99 L CA -0.066 54.816 54.840 0.070 0.000 0.884 99 L CB -0.728 41.288 42.059 -0.071 0.000 1.065 99 L HN 0.290 nan 8.230 nan 0.000 0.457 100 V N -5.114 114.930 119.914 0.216 0.000 2.914 100 V HA 0.470 4.590 4.120 -0.000 0.000 0.314 100 V C -0.687 175.490 176.094 0.139 0.000 1.084 100 V CA -1.053 61.330 62.300 0.138 0.000 0.963 100 V CB 2.428 34.296 31.823 0.075 0.000 1.025 100 V HN -0.140 nan 8.190 nan 0.000 0.432 101 D N 2.134 122.589 120.400 0.092 0.000 2.344 101 D HA 0.290 4.930 4.640 -0.000 0.000 0.253 101 D C 0.692 177.009 176.300 0.027 0.000 1.255 101 D CA 0.175 54.229 54.000 0.090 0.000 0.894 101 D CB 1.097 41.953 40.800 0.095 0.000 1.067 101 D HN 0.663 nan 8.370 nan 0.000 0.492 102 L N 2.709 123.931 121.223 -0.002 0.000 2.554 102 L HA 0.021 4.361 4.340 -0.000 0.000 0.225 102 L C 1.923 178.893 176.870 0.168 0.000 1.104 102 L CA 0.567 55.355 54.840 -0.087 0.000 0.866 102 L CB 0.144 42.004 42.059 -0.330 0.000 1.047 102 L HN 0.436 nan 8.230 nan 0.000 0.468 103 T N -4.974 109.724 114.554 0.240 0.000 2.964 103 T HA 0.356 4.706 4.350 -0.000 0.000 0.249 103 T C 1.394 176.254 174.700 0.267 0.000 1.000 103 T CA 0.479 62.794 62.100 0.357 0.000 0.992 103 T CB 0.766 69.776 68.868 0.237 0.000 1.087 103 T HN 0.312 nan 8.240 nan 0.000 0.489 104 G N 2.336 111.262 108.800 0.209 0.000 2.596 104 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.304 104 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.304 104 G C 0.567 175.585 174.900 0.196 0.000 1.189 104 G CA 0.595 45.810 45.100 0.192 0.000 0.986 104 G HN 0.527 nan 8.290 nan 0.000 0.548 105 E N 0.189 120.469 120.200 0.132 0.000 2.474 105 E HA 0.282 4.632 4.350 -0.000 0.000 0.194 105 E C 0.962 177.524 176.600 -0.064 0.000 1.041 105 E CA -0.249 56.166 56.400 0.025 0.000 0.874 105 E CB 0.169 29.909 29.700 0.067 0.000 0.914 105 E HN 0.328 nan 8.360 nan 0.000 0.498 106 L N 2.689 123.899 121.223 -0.023 0.000 2.399 106 L HA 0.147 4.487 4.340 -0.000 0.000 0.257 106 L C -0.220 176.564 176.870 -0.142 0.000 1.236 106 L CA -0.565 54.204 54.840 -0.119 0.000 1.144 106 L CB 0.079 42.020 42.059 -0.197 0.000 1.379 106 L HN -0.072 nan 8.230 nan 0.000 0.414 107 V N -1.567 118.270 119.914 -0.128 0.000 3.019 107 V HA 0.898 5.018 4.120 -0.000 0.000 0.317 107 V C 0.846 176.888 176.094 -0.087 0.000 1.094 107 V CA -0.106 62.145 62.300 -0.082 0.000 1.000 107 V CB 1.502 33.301 31.823 -0.040 0.000 1.060 107 V HN 0.654 nan 8.190 nan 0.000 0.443 108 G N 0.487 109.255 108.800 -0.052 0.000 2.147 108 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 108 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 108 G C 0.176 175.023 174.900 -0.089 0.000 1.005 108 G CA 0.187 45.258 45.100 -0.049 0.000 0.713 108 G HN 1.155 nan 8.290 nan 0.000 0.515 109 C N -0.254 118.967 119.300 -0.133 0.000 2.345 109 C HA 0.828 5.288 4.460 -0.000 0.000 0.370 109 C C 1.026 175.940 174.990 -0.128 0.000 1.209 109 C CA -0.192 58.727 59.018 -0.164 0.000 2.133 109 C CB 1.878 29.444 27.740 -0.290 0.000 2.293 109 C HN 0.466 nan 8.230 nan 0.000 0.544 110 S N 1.655 117.296 115.700 -0.099 0.000 2.060 110 S HA 0.274 4.744 4.470 -0.000 0.000 0.156 110 S C -2.740 171.892 174.600 0.052 0.000 1.690 110 S CA -0.392 57.791 58.200 -0.028 0.000 1.238 110 S CB 0.102 63.255 63.200 -0.079 0.000 1.150 110 S HN 0.574 nan 8.310 nan 0.000 0.437 111 P HA -0.048 nan 4.420 nan 0.000 0.258 111 P C 0.150 177.500 177.300 0.082 0.000 1.172 111 P CA 0.101 63.174 63.100 -0.045 0.000 0.762 111 P CB 0.360 31.992 31.700 -0.113 0.000 0.764 112 V N 5.754 125.676 119.914 0.013 0.000 2.540 112 V HA -0.052 4.068 4.120 -0.000 0.000 0.297 112 V C 1.217 177.337 176.094 0.043 0.000 1.024 112 V CA 0.651 62.916 62.300 -0.058 0.000 1.105 112 V CB 0.854 32.483 31.823 -0.324 0.000 0.938 112 V HN 0.413 nan 8.190 nan 0.000 0.482 113 V N 6.279 126.242 119.914 0.080 0.000 3.125 113 V HA 0.634 4.754 4.120 -0.000 0.000 0.249 113 V C 0.748 176.867 176.094 0.043 0.000 1.113 113 V CA 1.244 63.590 62.300 0.077 0.000 1.106 113 V CB 0.205 32.071 31.823 0.072 0.000 0.768 113 V HN 1.360 nan 8.190 nan 0.000 0.468 114 A N -0.536 122.323 122.820 0.066 0.000 2.544 114 A HA 0.652 4.972 4.320 -0.000 0.000 0.291 114 A C -1.169 176.498 177.584 0.139 0.000 1.055 114 A CA -0.450 51.627 52.037 0.067 0.000 0.651 114 A CB 1.071 20.086 19.000 0.024 0.000 1.296 114 A HN 0.210 nan 8.150 nan 0.000 0.431 115 E N -0.116 120.169 120.200 0.142 0.000 2.256 115 E HA 0.672 5.022 4.350 -0.000 0.000 0.268 115 E C -2.127 174.637 176.600 0.273 0.000 0.877 115 E CA -0.434 56.076 56.400 0.184 0.000 0.757 115 E CB 1.571 31.302 29.700 0.053 0.000 1.183 115 E HN 0.824 nan 8.360 nan 0.000 0.418 116 F N 2.739 122.789 119.950 0.168 0.000 2.588 116 F HA 0.467 4.994 4.527 0.000 0.000 0.314 116 F C 0.437 176.317 175.800 0.134 0.000 1.134 116 F CA 0.235 58.295 58.000 0.100 0.000 0.961 116 F CB 1.935 40.941 39.000 0.010 0.000 1.239 116 F HN 0.611 nan 8.300 nan 0.000 0.448 117 G N 3.018 111.372 108.800 -0.743 0.000 2.258 117 G HA2 0.114 4.074 3.960 -0.000 0.000 0.274 117 G HA3 0.114 4.074 3.960 -0.000 0.000 0.274 117 G C 1.143 175.799 174.900 -0.406 0.000 1.021 117 G CA 0.971 45.716 45.100 -0.592 0.000 0.798 117 G HN 2.406 nan 8.290 nan 0.000 0.507 118 G N -1.832 106.773 108.800 -0.325 0.000 2.159 118 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.256 118 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.256 118 G C 0.097 174.687 174.900 -0.516 0.000 0.977 118 G CA 0.836 45.704 45.100 -0.387 0.000 0.652 118 G HN 1.385 nan 8.290 nan 0.000 0.531 119 H N -0.305 118.693 119.070 -0.119 0.000 2.572 119 H HA 0.519 5.075 4.556 0.000 0.000 0.359 119 H C 0.351 175.598 175.328 -0.136 0.000 1.134 119 H CA -0.661 55.240 56.048 -0.245 0.000 1.187 119 H CB 1.228 30.627 29.762 -0.604 0.000 1.597 119 H HN 0.228 nan 8.280 nan 0.000 0.524 120 R N 1.896 122.340 120.500 -0.094 0.000 2.349 120 R HA 0.327 4.667 4.340 -0.000 0.000 0.299 120 R C -0.867 175.350 176.300 -0.139 0.000 1.027 120 R CA -0.465 55.546 56.100 -0.149 0.000 0.958 120 R CB 0.924 30.919 30.300 -0.509 0.000 1.047 120 R HN 0.477 nan 8.270 nan 0.000 0.468 121 Y N 0.250 120.596 120.300 0.076 0.000 2.429 121 Y HA 0.454 5.004 4.550 -0.000 0.000 0.342 121 Y C 0.365 176.379 175.900 0.190 0.000 1.004 121 Y CA -0.772 57.434 58.100 0.177 0.000 1.075 121 Y CB 2.046 40.574 38.460 0.113 0.000 1.214 121 Y HN 0.625 nan 8.280 nan 0.000 0.455 122 A N 1.638 124.692 122.820 0.390 0.000 2.286 122 A HA 0.617 4.937 4.320 -0.000 0.000 0.286 122 A C 0.125 177.823 177.584 0.189 0.000 1.097 122 A CA -0.447 51.775 52.037 0.308 0.000 0.821 122 A CB 0.164 19.287 19.000 0.205 0.000 1.076 122 A HN 0.784 nan 8.150 nan 0.000 0.490 123 S N 0.219 116.012 115.700 0.154 0.000 2.652 123 S HA 0.800 5.270 4.470 -0.000 0.000 0.267 123 S C 0.764 175.428 174.600 0.106 0.000 1.201 123 S CA 0.130 58.408 58.200 0.129 0.000 0.996 123 S CB 0.534 63.833 63.200 0.166 0.000 1.054 123 S HN 2.680 nan 8.310 nan 0.000 0.561 124 G N -0.065 108.799 108.800 0.106 0.000 2.472 124 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.205 124 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.205 124 G C -0.718 174.220 174.900 0.064 0.000 1.270 124 G CA -0.187 44.965 45.100 0.087 0.000 0.974 124 G HN 1.141 nan 8.290 nan 0.000 0.542 125 M N 0.347 119.974 119.600 0.047 0.000 2.268 125 M HA 0.693 5.173 4.480 -0.000 0.000 0.344 125 M C -0.629 175.687 176.300 0.027 0.000 1.106 125 M CA -0.796 54.523 55.300 0.032 0.000 1.010 125 M CB 1.795 34.412 32.600 0.028 0.000 1.649 125 M HN 0.621 nan 8.290 nan 0.000 0.443 126 V N 6.668 126.593 119.914 0.018 0.000 2.384 126 V HA 0.473 4.593 4.120 -0.000 0.000 0.287 126 V C -0.212 175.887 176.094 0.008 0.000 1.020 126 V CA -0.602 61.706 62.300 0.013 0.000 0.850 126 V CB 1.473 33.298 31.823 0.003 0.000 0.987 126 V HN 0.795 nan 8.190 nan 0.000 0.436 127 I N 4.825 125.407 120.570 0.019 0.000 2.359 127 I HA 0.413 4.583 4.170 -0.000 0.000 0.294 127 I C -0.521 175.616 176.117 0.033 0.000 0.987 127 I CA -0.690 60.628 61.300 0.031 0.000 1.225 127 I CB 2.065 40.092 38.000 0.044 0.000 1.366 127 I HN 0.292 nan 8.210 nan 0.000 0.466 128 V N 5.888 125.819 119.914 0.029 0.000 2.347 128 V HA 0.475 4.595 4.120 -0.000 0.000 0.280 128 V C 0.123 176.299 176.094 0.138 0.000 1.021 128 V CA -0.070 62.258 62.300 0.047 0.000 0.847 128 V CB 1.278 33.058 31.823 -0.071 0.000 0.990 128 V HN 0.881 nan 8.190 nan 0.000 0.444 129 T N 2.777 117.462 114.554 0.219 0.000 2.618 129 T HA 0.878 5.228 4.350 -0.000 0.000 0.293 129 T C -0.328 174.486 174.700 0.191 0.000 1.093 129 T CA 0.338 62.551 62.100 0.189 0.000 1.061 129 T CB 1.651 70.586 68.868 0.111 0.000 1.498 129 T HN 1.705 nan 8.240 nan 0.000 0.494 130 G N 1.036 109.890 108.800 0.090 0.000 2.392 130 G HA2 0.272 4.232 3.960 -0.000 0.000 0.677 130 G HA3 0.272 4.232 3.960 -0.000 0.000 0.677 130 G C -1.727 173.167 174.900 -0.010 0.000 1.334 130 G CA -0.685 44.422 45.100 0.013 0.000 0.961 130 G HN 0.662 nan 8.290 nan 0.000 0.616 131 K N -0.192 120.181 120.400 -0.045 0.000 2.245 131 K HA 0.897 5.217 4.320 -0.000 0.000 0.234 131 K C 0.708 177.261 176.600 -0.077 0.000 1.021 131 K CA 0.449 56.712 56.287 -0.040 0.000 0.898 131 K CB 1.287 33.768 32.500 -0.031 0.000 1.163 131 K HN 2.447 nan 8.250 nan 0.000 0.459 132 G N 0.681 109.446 108.800 -0.057 0.000 2.483 132 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.521 132 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.521 132 G C -0.092 174.777 174.900 -0.052 0.000 1.278 132 G CA -0.536 44.521 45.100 -0.072 0.000 0.965 132 G HN 0.482 nan 8.290 nan 0.000 0.504 133 N N 0.029 118.699 118.700 -0.051 0.000 2.412 133 N HA 0.126 4.866 4.740 -0.000 0.000 0.184 133 N C 0.922 176.445 175.510 0.022 0.000 1.101 133 N CA 0.861 53.905 53.050 -0.010 0.000 0.881 133 N CB 0.270 38.757 38.487 0.000 0.000 0.969 133 N HN 0.505 nan 8.380 nan 0.000 0.459 134 S N 0.539 116.213 115.700 -0.044 0.000 2.488 134 S HA 0.291 4.761 4.470 -0.000 0.000 0.278 134 S C 0.880 175.609 174.600 0.215 0.000 1.259 134 S CA -0.698 57.523 58.200 0.035 0.000 1.061 134 S CB 0.818 63.819 63.200 -0.330 0.000 0.910 134 S HN 0.271 nan 8.310 nan 0.000 0.491 135 G N 2.652 111.665 108.800 0.354 0.000 2.378 135 G HA2 0.230 4.190 3.960 -0.000 0.000 0.255 135 G HA3 0.230 4.190 3.960 -0.000 0.000 0.255 135 G C 0.545 175.695 174.900 0.417 0.000 1.270 135 G CA -0.470 44.834 45.100 0.340 0.000 0.876 135 G HN 0.568 nan 8.290 nan 0.000 0.521 136 K N 1.202 121.793 120.400 0.319 0.000 2.044 136 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 136 K C 2.840 179.501 176.600 0.103 0.000 1.049 136 K CA 1.459 57.890 56.287 0.241 0.000 0.945 136 K CB -0.565 32.054 32.500 0.199 0.000 0.724 136 K HN 0.471 nan 8.250 nan 0.000 0.440 137 T N 1.609 116.247 114.554 0.141 0.000 2.652 137 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 137 T C -1.064 173.748 174.700 0.188 0.000 1.039 137 T CA 1.632 63.830 62.100 0.164 0.000 1.153 137 T CB -0.936 68.051 68.868 0.198 0.000 0.863 137 T HN 0.122 nan 8.240 nan 0.000 0.428 138 P HA -0.036 nan 4.420 nan 0.000 0.216 138 P C 1.645 178.951 177.300 0.010 0.000 1.150 138 P CA 0.556 63.758 63.100 0.169 0.000 0.837 138 P CB -0.118 31.759 31.700 0.296 0.000 0.786 139 L N 0.287 121.448 121.223 -0.103 0.000 2.027 139 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 139 L C 2.152 178.810 176.870 -0.354 0.000 1.074 139 L CA 2.067 56.690 54.840 -0.362 0.000 0.745 139 L CB -1.318 40.282 42.059 -0.766 0.000 0.898 139 L HN -0.055 nan 8.230 nan 0.000 0.433 140 V N -2.819 116.929 119.914 -0.277 0.000 2.490 140 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 140 V C 2.521 178.354 176.094 -0.434 0.000 1.061 140 V CA 1.490 63.591 62.300 -0.332 0.000 1.064 140 V CB -1.188 30.469 31.823 -0.275 0.000 0.670 140 V HN 0.451 nan 8.190 nan 0.000 0.461 141 H N 0.918 119.859 119.070 -0.214 0.000 2.395 141 H HA 0.164 4.720 4.556 -0.000 0.000 0.299 141 H C 2.515 177.613 175.328 -0.384 0.000 1.070 141 H CA 1.831 57.726 56.048 -0.254 0.000 1.356 141 H CB -0.146 29.600 29.762 -0.027 0.000 1.401 141 H HN 0.579 nan 8.280 nan 0.000 0.524 142 A N 0.890 123.588 122.820 -0.204 0.000 1.930 142 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 142 A C 2.442 179.775 177.584 -0.420 0.000 1.175 142 A CA 0.967 52.849 52.037 -0.259 0.000 0.627 142 A CB -0.598 18.270 19.000 -0.220 0.000 0.815 142 A HN 0.259 nan 8.150 nan 0.000 0.443 143 L N -0.065 120.881 121.223 -0.462 0.000 2.156 143 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 143 L C 2.386 178.898 176.870 -0.598 0.000 1.095 143 L CA 1.867 56.388 54.840 -0.532 0.000 0.770 143 L CB -0.858 40.928 42.059 -0.456 0.000 0.914 143 L HN 0.312 nan 8.230 nan 0.000 0.439 144 G N -1.304 107.070 108.800 -0.710 0.000 2.418 144 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 144 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 144 G C 1.518 175.890 174.900 -0.880 0.000 1.158 144 G CA 0.635 45.171 45.100 -0.941 0.000 0.771 144 G HN 0.399 nan 8.290 nan 0.000 0.545 145 E N 1.068 120.788 120.200 -0.801 0.000 2.072 145 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 145 E C 2.792 179.183 176.600 -0.349 0.000 0.982 145 E CA 1.086 57.289 56.400 -0.329 0.000 0.803 145 E CB -0.289 29.319 29.700 -0.153 0.000 0.755 145 E HN 0.274 nan 8.360 nan 0.000 0.453 146 A N 1.208 123.681 122.820 -0.578 0.000 1.898 146 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 146 A C 2.396 179.575 177.584 -0.676 0.000 1.181 146 A CA 1.037 52.524 52.037 -0.917 0.000 0.620 146 A CB -0.558 17.362 19.000 -1.799 0.000 0.819 146 A HN 0.291 nan 8.150 nan 0.000 0.442 147 L N -0.866 120.025 121.223 -0.553 0.000 2.313 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.214 147 L C 2.696 179.440 176.870 -0.210 0.000 1.119 147 L CA 0.677 55.304 54.840 -0.354 0.000 0.809 147 L CB -0.749 41.098 42.059 -0.353 0.000 0.933 147 L HN 0.477 nan 8.230 nan 0.000 0.449 148 G N -0.151 108.531 108.800 -0.195 0.000 2.422 148 G HA2 0.069 4.029 3.960 -0.000 0.000 0.218 148 G HA3 0.069 4.029 3.960 -0.000 0.000 0.218 148 G C 1.291 176.157 174.900 -0.057 0.000 1.146 148 G CA 0.890 45.939 45.100 -0.084 0.000 0.769 148 G HN 0.513 nan 8.290 nan 0.000 0.547 149 G N 0.545 109.304 108.800 -0.067 0.000 2.677 149 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.321 149 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.321 149 G C 1.236 176.139 174.900 0.006 0.000 1.181 149 G CA 1.008 46.099 45.100 -0.016 0.000 0.965 149 G HN 0.547 nan 8.290 nan 0.000 0.548 150 K N 1.478 121.886 120.400 0.013 0.000 2.365 150 K HA 0.153 4.473 4.320 -0.000 0.000 0.197 150 K C -0.019 176.592 176.600 0.018 0.000 1.042 150 K CA 0.775 57.073 56.287 0.018 0.000 0.987 150 K CB 0.107 32.620 32.500 0.021 0.000 0.779 150 K HN 0.439 nan 8.250 nan 0.000 0.484 151 D N 1.317 121.725 120.400 0.014 0.000 2.181 151 D HA 0.164 4.804 4.640 -0.000 0.000 0.248 151 D C -0.278 176.040 176.300 0.030 0.000 1.020 151 D CA -0.315 53.698 54.000 0.021 0.000 0.891 151 D CB 1.394 42.202 40.800 0.013 0.000 1.187 151 D HN -0.132 nan 8.370 nan 0.000 0.443 152 K N 0.713 121.125 120.400 0.021 0.000 2.219 152 K HA 0.200 4.520 4.320 -0.000 0.000 0.258 152 K C -0.260 176.337 176.600 -0.005 0.000 1.008 152 K CA -0.410 55.867 56.287 -0.017 0.000 0.928 152 K CB 0.536 32.979 32.500 -0.096 0.000 0.983 152 K HN 0.418 nan 8.250 nan 0.000 0.484 153 Y N -1.310 118.921 120.300 -0.114 0.000 2.496 153 Y HA 0.633 5.183 4.550 -0.000 0.000 0.331 153 Y C -0.495 175.281 175.900 -0.208 0.000 1.140 153 Y CA -1.526 56.484 58.100 -0.152 0.000 1.166 153 Y CB 0.898 39.273 38.460 -0.142 0.000 1.249 153 Y HN 0.477 nan 8.280 nan 0.000 0.479 154 A N 1.760 124.477 122.820 -0.172 0.000 2.290 154 A HA 0.640 4.960 4.320 -0.000 0.000 0.310 154 A C -0.526 177.004 177.584 -0.089 0.000 1.202 154 A CA -0.593 51.265 52.037 -0.299 0.000 0.837 154 A CB 0.117 18.888 19.000 -0.382 0.000 1.139 154 A HN 0.802 nan 8.150 nan 0.000 0.509 155 T N 2.290 116.774 114.554 -0.117 0.000 2.770 155 T HA 0.475 4.824 4.350 -0.000 0.000 0.283 155 T C -0.504 174.178 174.700 -0.030 0.000 0.988 155 T CA -0.246 61.852 62.100 -0.004 0.000 0.957 155 T CB 1.007 69.918 68.868 0.072 0.000 0.930 155 T HN 0.391 nan 8.240 nan 0.000 0.443 156 V N 5.221 125.138 119.914 0.006 0.000 2.347 156 V HA 0.438 4.558 4.120 -0.000 0.000 0.280 156 V C 0.322 176.450 176.094 0.055 0.000 1.021 156 V CA -0.826 61.492 62.300 0.031 0.000 0.847 156 V CB 1.042 32.909 31.823 0.073 0.000 0.990 156 V HN 0.704 nan 8.190 nan 0.000 0.444 157 R N 4.096 124.564 120.500 -0.053 0.000 2.346 157 R HA 0.657 4.997 4.340 -0.000 0.000 0.311 157 R C -1.293 175.004 176.300 -0.005 0.000 0.983 157 R CA -0.436 55.522 56.100 -0.238 0.000 0.880 157 R CB 1.777 31.544 30.300 -0.889 0.000 1.100 157 R HN 0.589 nan 8.270 nan 0.000 0.453 158 F N 0.252 120.173 119.950 -0.048 0.000 2.615 158 F HA 0.370 4.897 4.527 -0.000 0.000 0.312 158 F C 0.242 176.081 175.800 0.064 0.000 1.119 158 F CA -0.435 57.515 58.000 -0.082 0.000 0.979 158 F CB 1.988 40.621 39.000 -0.611 0.000 1.266 158 F HN 0.724 nan 8.300 nan 0.000 0.444 159 G N 3.940 112.329 108.800 -0.685 0.000 2.371 159 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.299 159 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.299 159 G C -0.675 174.052 174.900 -0.290 0.000 1.014 159 G CA 0.377 45.098 45.100 -0.632 0.000 1.097 159 G HN 0.568 nan 8.290 nan 0.000 0.512 160 E N -0.262 119.785 120.200 -0.254 0.000 2.292 160 E HA 0.332 4.682 4.350 -0.000 0.000 0.272 160 E C -2.359 173.993 176.600 -0.412 0.000 0.881 160 E CA -1.977 54.159 56.400 -0.440 0.000 0.754 160 E CB 2.443 31.622 29.700 -0.867 0.000 1.201 160 E HN 0.088 nan 8.360 nan 0.000 0.425 161 P HA 0.191 nan 4.420 nan 0.000 0.228 161 P C -0.396 176.788 177.300 -0.192 0.000 1.748 161 P CA 0.217 63.206 63.100 -0.185 0.000 0.909 161 P CB -0.020 31.602 31.700 -0.130 0.000 1.882 162 L N -0.246 120.813 121.223 -0.273 0.000 2.309 162 L HA 0.424 4.764 4.340 -0.000 0.000 0.261 162 L C 0.798 177.671 176.870 0.006 0.000 1.021 162 L CA -1.217 53.511 54.840 -0.185 0.000 0.823 162 L CB 1.867 43.717 42.059 -0.349 0.000 1.366 162 L HN -0.047 nan 8.230 nan 0.000 0.423 163 S N -0.265 115.471 115.700 0.059 0.000 2.549 163 S HA 0.295 4.765 4.470 -0.000 0.000 0.286 163 S C 1.058 175.767 174.600 0.181 0.000 1.314 163 S CA 0.145 58.402 58.200 0.095 0.000 1.062 163 S CB 0.804 64.037 63.200 0.057 0.000 0.865 163 S HN 1.140 nan 8.310 nan 0.000 0.498 164 G N 1.468 110.346 108.800 0.131 0.000 2.166 164 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 164 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 164 G C -0.170 174.807 174.900 0.127 0.000 0.986 164 G CA 0.491 45.654 45.100 0.106 0.000 0.683 164 G HN 0.851 nan 8.290 nan 0.000 0.527 165 Y N 0.705 121.014 120.300 0.014 0.000 2.365 165 Y HA 0.378 4.928 4.550 -0.000 0.000 0.340 165 Y C 0.912 176.831 175.900 0.032 0.000 1.016 165 Y CA -0.340 57.772 58.100 0.021 0.000 1.196 165 Y CB 0.735 39.187 38.460 -0.014 0.000 1.167 165 Y HN 0.314 nan 8.280 nan 0.000 0.509 166 N N 1.068 119.859 118.700 0.152 0.000 2.508 166 N HA 0.027 4.767 4.740 -0.000 0.000 0.264 166 N C 0.444 176.081 175.510 0.212 0.000 1.216 166 N CA 0.429 53.590 53.050 0.184 0.000 0.943 166 N CB 0.820 39.431 38.487 0.206 0.000 1.113 166 N HN 0.672 nan 8.380 nan 0.000 0.447 167 T N -1.765 112.889 114.554 0.167 0.000 3.058 167 T HA 0.145 4.495 4.350 -0.000 0.000 0.278 167 T C -0.166 174.708 174.700 0.288 0.000 0.974 167 T CA -0.501 61.611 62.100 0.021 0.000 0.893 167 T CB -0.168 68.665 68.868 -0.057 0.000 1.138 167 T HN 0.467 nan 8.240 nan 0.000 0.529 168 D N 0.815 121.458 120.400 0.406 0.000 2.313 168 D HA 0.211 4.851 4.640 -0.000 0.000 0.239 168 D C 0.370 176.952 176.300 0.470 0.000 1.142 168 D CA -0.746 53.486 54.000 0.387 0.000 0.847 168 D CB 0.926 41.869 40.800 0.238 0.000 1.082 168 D HN 0.064 nan 8.370 nan 0.000 0.480 169 F N 4.856 125.015 119.950 0.348 0.000 2.154 169 F HA -0.234 4.293 4.527 0.000 0.000 0.301 169 F C 1.656 177.533 175.800 0.128 0.000 1.087 169 F CA 1.378 59.491 58.000 0.188 0.000 1.274 169 F CB 0.133 39.266 39.000 0.222 0.000 1.009 169 F HN 0.381 nan 8.300 nan 0.000 0.485 170 N N -0.096 118.745 118.700 0.234 0.000 2.396 170 N HA -0.104 4.636 4.740 -0.000 0.000 0.180 170 N C 1.956 177.477 175.510 0.018 0.000 1.028 170 N CA 1.224 54.349 53.050 0.124 0.000 0.893 170 N CB -0.391 38.215 38.487 0.198 0.000 0.967 170 N HN 0.257 nan 8.380 nan 0.000 0.440 171 V N 0.638 120.582 119.914 0.049 0.000 2.649 171 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 171 V C 1.879 177.956 176.094 -0.029 0.000 1.054 171 V CA 0.660 62.982 62.300 0.038 0.000 1.073 171 V CB -0.536 31.344 31.823 0.095 0.000 0.699 171 V HN 0.114 nan 8.190 nan 0.000 0.463 172 F N 1.878 121.620 119.950 -0.346 0.000 2.102 172 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 172 F C 2.277 177.762 175.800 -0.524 0.000 1.105 172 F CA 2.251 59.905 58.000 -0.578 0.000 1.239 172 F CB -0.610 37.628 39.000 -1.269 0.000 0.991 172 F HN 0.120 nan 8.300 nan 0.000 0.474 173 V N -1.776 117.705 119.914 -0.722 0.000 2.667 173 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 173 V C 2.217 178.089 176.094 -0.371 0.000 1.065 173 V CA 2.110 64.013 62.300 -0.662 0.000 1.083 173 V CB -0.967 30.561 31.823 -0.492 0.000 0.692 173 V HN 0.448 nan 8.190 nan 0.000 0.468 174 D N 0.683 120.969 120.400 -0.190 0.000 2.117 174 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 174 D C 1.719 177.899 176.300 -0.200 0.000 0.982 174 D CA 1.742 55.721 54.000 -0.034 0.000 0.828 174 D CB -0.045 40.810 40.800 0.091 0.000 0.967 174 D HN 0.485 nan 8.370 nan 0.000 0.464 175 D N 0.375 120.658 120.400 -0.195 0.000 2.117 175 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 175 D C 2.311 178.459 176.300 -0.254 0.000 0.982 175 D CA 0.461 54.356 54.000 -0.174 0.000 0.828 175 D CB -0.207 40.534 40.800 -0.098 0.000 0.967 175 D HN 0.381 nan 8.370 nan 0.000 0.464 176 I N 1.086 121.425 120.570 -0.385 0.000 2.179 176 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 176 I C 2.487 178.387 176.117 -0.362 0.000 1.088 176 I CA 0.940 62.004 61.300 -0.394 0.000 1.357 176 I CB -0.232 37.417 38.000 -0.585 0.000 1.051 176 I HN -0.081 nan 8.210 nan 0.000 0.409 177 A N 0.964 123.492 122.820 -0.487 0.000 1.865 177 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 177 A C 2.449 179.701 177.584 -0.553 0.000 1.191 177 A CA 2.079 53.736 52.037 -0.633 0.000 0.623 177 A CB -0.756 17.578 19.000 -1.110 0.000 0.826 177 A HN 0.372 nan 8.150 nan 0.000 0.444 178 R N -0.427 119.744 120.500 -0.549 0.000 2.096 178 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 178 R C 2.247 178.483 176.300 -0.107 0.000 1.127 178 R CA 1.486 57.401 56.100 -0.310 0.000 0.968 178 R CB -0.411 29.764 30.300 -0.209 0.000 0.861 178 R HN 0.450 nan 8.270 nan 0.000 0.440 179 A N 0.965 123.739 122.820 -0.077 0.000 1.877 179 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 179 A C 2.218 179.870 177.584 0.113 0.000 1.186 179 A CA 1.554 53.636 52.037 0.076 0.000 0.620 179 A CB -0.424 18.573 19.000 -0.004 0.000 0.822 179 A HN 0.358 nan 8.150 nan 0.000 0.443 180 M N -0.779 118.844 119.600 0.039 0.000 2.296 180 M HA -0.040 4.440 4.480 -0.000 0.000 0.265 180 M C 1.921 178.362 176.300 0.235 0.000 1.064 180 M CA 1.071 56.459 55.300 0.147 0.000 1.109 180 M CB -0.412 32.257 32.600 0.115 0.000 1.396 180 M HN 0.350 nan 8.290 nan 0.000 0.430 181 L N -0.527 120.769 121.223 0.120 0.000 2.240 181 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 181 L C 1.933 178.825 176.870 0.035 0.000 1.106 181 L CA 1.086 55.999 54.840 0.122 0.000 0.793 181 L CB -0.112 41.958 42.059 0.019 0.000 0.927 181 L HN 0.394 nan 8.230 nan 0.000 0.446 182 Q N -2.260 117.537 119.800 -0.005 0.000 2.214 182 Q HA 0.213 4.553 4.340 -0.000 0.000 0.229 182 Q C -0.364 175.375 176.000 -0.435 0.000 0.835 182 Q CA 0.037 55.710 55.803 -0.218 0.000 0.953 182 Q CB 1.171 29.700 28.738 -0.348 0.000 1.131 182 Q HN 0.420 nan 8.270 nan 0.000 0.501 183 H N -0.707 118.491 119.070 0.214 0.000 2.851 183 H HA 0.269 4.825 4.556 -0.000 0.000 0.372 183 H C -0.050 175.167 175.328 -0.185 0.000 1.158 183 H CA -0.466 55.620 56.048 0.064 0.000 1.159 183 H CB 1.964 31.716 29.762 -0.016 0.000 1.757 183 H HN -0.042 nan 8.280 nan 0.000 0.546 184 R N 1.354 121.452 120.500 -0.671 0.000 2.161 184 R HA 0.108 4.448 4.340 -0.000 0.000 0.213 184 R C -0.425 175.654 176.300 -0.369 0.000 1.055 184 R CA 0.633 56.066 56.100 -1.111 0.000 0.996 184 R CB 0.486 29.915 30.300 -1.451 0.000 0.901 184 R HN 0.228 nan 8.270 nan 0.000 0.456 185 V N 2.273 122.076 119.914 -0.185 0.000 2.407 185 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 185 V C -0.665 175.418 176.094 -0.019 0.000 1.018 185 V CA -0.678 61.563 62.300 -0.098 0.000 0.842 185 V CB 1.616 33.379 31.823 -0.100 0.000 0.996 185 V HN 0.086 nan 8.190 nan 0.000 0.426 186 I N 4.566 125.120 120.570 -0.026 0.000 2.569 186 I HA 0.613 4.783 4.170 -0.000 0.000 0.296 186 I C -0.571 175.529 176.117 -0.028 0.000 1.028 186 I CA -0.892 60.405 61.300 -0.005 0.000 1.082 186 I CB 2.412 40.409 38.000 -0.005 0.000 1.264 186 I HN 0.262 nan 8.210 nan 0.000 0.429 187 V N 6.465 126.377 119.914 -0.002 0.000 2.487 187 V HA 0.469 4.589 4.120 -0.000 0.000 0.298 187 V C -0.267 175.818 176.094 -0.015 0.000 1.028 187 V CA -0.477 61.785 62.300 -0.064 0.000 0.860 187 V CB 1.976 33.712 31.823 -0.145 0.000 0.991 187 V HN 0.459 nan 8.190 nan 0.000 0.427 188 I N 4.253 124.827 120.570 0.007 0.000 2.355 188 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 188 I C -0.774 175.405 176.117 0.104 0.000 0.999 188 I CA -0.249 61.113 61.300 0.102 0.000 1.163 188 I CB 1.552 39.656 38.000 0.173 0.000 1.316 188 I HN 0.533 nan 8.210 nan 0.000 0.454 189 D N 5.852 126.331 120.400 0.133 0.000 2.441 189 D HA 0.329 4.969 4.640 -0.000 0.000 0.231 189 D C -0.646 175.792 176.300 0.229 0.000 1.073 189 D CA 0.086 54.184 54.000 0.164 0.000 0.850 189 D CB 1.090 42.022 40.800 0.221 0.000 1.062 189 D HN 0.445 nan 8.370 nan 0.000 0.524 190 S N 3.092 118.902 115.700 0.182 0.000 3.542 190 S HA -0.118 4.352 4.470 -0.000 0.000 0.793 190 S C 0.675 175.374 174.600 0.166 0.000 0.495 190 S CA -0.368 57.919 58.200 0.145 0.000 1.474 190 S CB -0.993 62.262 63.200 0.091 0.000 0.927 190 S HN 0.634 nan 8.310 nan 0.000 1.064 191 L N 3.753 125.078 121.223 0.169 0.000 2.591 191 L HA 0.097 4.437 4.340 -0.000 0.000 0.228 191 L C 2.306 179.278 176.870 0.170 0.000 1.133 191 L CA 0.319 55.286 54.840 0.212 0.000 0.880 191 L CB -0.203 41.968 42.059 0.187 0.000 1.033 191 L HN 0.611 nan 8.230 nan 0.000 0.450 192 K N 0.850 121.314 120.400 0.106 0.000 2.015 192 K HA -0.230 4.090 4.320 -0.000 0.000 0.216 192 K C 1.376 178.013 176.600 0.062 0.000 1.052 192 K CA 1.888 58.213 56.287 0.062 0.000 0.937 192 K CB -0.103 32.404 32.500 0.012 0.000 0.719 192 K HN 0.473 nan 8.250 nan 0.000 0.446 193 N N 0.133 118.847 118.700 0.025 0.000 2.609 193 N HA -0.089 4.651 4.740 -0.000 0.000 0.190 193 N C 1.327 176.964 175.510 0.212 0.000 1.157 193 N CA -0.026 53.045 53.050 0.036 0.000 0.918 193 N CB 0.304 38.678 38.487 -0.189 0.000 0.978 193 N HN 0.004 nan 8.380 nan 0.000 0.448 194 V N 1.046 121.123 119.914 0.272 0.000 2.426 194 V HA -0.023 4.097 4.120 -0.000 0.000 0.242 194 V C 1.385 177.589 176.094 0.183 0.000 1.036 194 V CA 0.642 63.128 62.300 0.310 0.000 1.044 194 V CB 0.068 32.125 31.823 0.390 0.000 0.688 194 V HN 0.161 nan 8.190 nan 0.000 0.462 208 S N 4.827 120.482 115.700 -0.075 0.000 2.580 208 S HA 0.217 4.687 4.470 -0.000 0.000 0.266 208 S C 1.061 175.628 174.600 -0.054 0.000 1.354 208 S CA -0.092 58.048 58.200 -0.101 0.000 1.008 208 S CB 1.449 64.523 63.200 -0.210 0.000 0.898 208 S HN 0.839 nan 8.310 nan 0.000 0.555 209 R N 1.096 121.580 120.500 -0.027 0.000 2.092 209 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 209 R C 2.444 178.795 176.300 0.084 0.000 1.119 209 R CA 1.463 57.594 56.100 0.051 0.000 0.970 209 R CB -1.226 29.099 30.300 0.041 0.000 0.864 209 R HN 0.899 nan 8.270 nan 0.000 0.440 210 G N -0.170 108.620 108.800 -0.017 0.000 2.440 210 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 210 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 210 G C 1.454 176.369 174.900 0.025 0.000 1.154 210 G CA 0.801 45.921 45.100 0.035 0.000 0.767 210 G HN 0.469 nan 8.290 nan 0.000 0.552 211 A N 0.262 122.921 122.820 -0.268 0.000 1.898 211 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 211 A C 2.165 179.834 177.584 0.141 0.000 1.181 211 A CA 1.496 53.508 52.037 -0.042 0.000 0.620 211 A CB -0.513 18.416 19.000 -0.118 0.000 0.819 211 A HN 0.406 nan 8.150 nan 0.000 0.442 212 F N 1.278 121.235 119.950 0.011 0.000 2.186 212 F HA -0.149 4.378 4.527 0.000 0.000 0.299 212 F C 1.684 177.521 175.800 0.062 0.000 1.090 212 F CA 1.883 59.906 58.000 0.038 0.000 1.307 212 F CB -0.117 38.893 39.000 0.017 0.000 1.019 212 F HN 0.224 nan 8.300 nan 0.000 0.489 213 D N 0.449 120.902 120.400 0.088 0.000 2.117 213 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 213 D C 2.281 178.561 176.300 -0.034 0.000 0.987 213 D CA 1.273 55.282 54.000 0.014 0.000 0.829 213 D CB -0.648 40.221 40.800 0.116 0.000 0.961 213 D HN 0.317 nan 8.370 nan 0.000 0.460 214 L N 0.516 121.779 121.223 0.065 0.000 2.012 214 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 214 L C 2.081 178.942 176.870 -0.015 0.000 1.073 214 L CA 1.250 56.121 54.840 0.052 0.000 0.748 214 L CB -0.548 41.622 42.059 0.186 0.000 0.891 214 L HN -0.024 nan 8.230 nan 0.000 0.431 215 L N -0.582 120.619 121.223 -0.037 0.000 2.042 215 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 215 L C 2.750 179.531 176.870 -0.149 0.000 1.076 215 L CA 2.126 56.921 54.840 -0.076 0.000 0.749 215 L CB -1.355 40.651 42.059 -0.089 0.000 0.893 215 L HN 0.622 nan 8.230 nan 0.000 0.432 216 S N -2.722 112.813 115.700 -0.274 0.000 2.501 216 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 216 S C 1.328 175.864 174.600 -0.107 0.000 0.997 216 S CA 0.392 58.454 58.200 -0.231 0.000 0.919 216 S CB -0.036 62.935 63.200 -0.381 0.000 0.778 216 S HN 0.381 nan 8.310 nan 0.000 0.523 217 D N 1.412 121.762 120.400 -0.083 0.000 2.323 217 D HA 0.226 4.866 4.640 -0.000 0.000 0.218 217 D C 1.786 178.073 176.300 -0.022 0.000 0.973 217 D CA 0.240 54.218 54.000 -0.036 0.000 0.890 217 D CB -0.310 40.467 40.800 -0.038 0.000 1.011 217 D HN 0.373 nan 8.370 nan 0.000 0.499 218 I N 1.528 122.076 120.570 -0.036 0.000 2.194 218 I HA -0.227 3.943 4.170 -0.000 0.000 0.246 218 I C 2.152 178.281 176.117 0.021 0.000 1.093 218 I CA 1.710 62.993 61.300 -0.028 0.000 1.355 218 I CB -0.083 37.889 38.000 -0.046 0.000 1.046 218 I HN -0.008 nan 8.210 nan 0.000 0.413 219 G N -0.155 108.660 108.800 0.024 0.000 2.418 219 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 219 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 219 G C 1.702 176.650 174.900 0.081 0.000 1.158 219 G CA 0.745 45.872 45.100 0.046 0.000 0.771 219 G HN 0.574 nan 8.290 nan 0.000 0.545 220 A N 0.448 123.319 122.820 0.086 0.000 1.897 220 A HA 0.145 4.465 4.320 -0.000 0.000 0.215 220 A C 2.458 180.180 177.584 0.229 0.000 1.181 220 A CA 1.584 53.700 52.037 0.132 0.000 0.620 220 A CB -0.329 18.741 19.000 0.117 0.000 0.821 220 A HN 0.362 nan 8.150 nan 0.000 0.443 221 M N -0.292 119.439 119.600 0.220 0.000 2.073 221 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 221 M C 2.534 179.154 176.300 0.534 0.000 1.070 221 M CA 1.811 57.338 55.300 0.378 0.000 1.103 221 M CB -0.447 32.178 32.600 0.041 0.000 1.321 221 M HN 0.478 nan 8.290 nan 0.000 0.405 222 A N 0.051 123.045 122.820 0.290 0.000 1.898 222 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 222 A C 2.349 180.087 177.584 0.257 0.000 1.181 222 A CA 1.754 53.950 52.037 0.265 0.000 0.620 222 A CB -0.961 18.132 19.000 0.155 0.000 0.819 222 A HN 0.508 nan 8.150 nan 0.000 0.442 223 A N -0.595 122.347 122.820 0.205 0.000 1.972 223 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 223 A C 2.372 180.082 177.584 0.209 0.000 1.169 223 A CA 1.974 54.110 52.037 0.166 0.000 0.635 223 A CB -0.687 18.371 19.000 0.097 0.000 0.810 223 A HN 0.436 nan 8.150 nan 0.000 0.446 224 S N -0.952 114.897 115.700 0.248 0.000 2.406 224 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 224 S C 2.027 176.761 174.600 0.222 0.000 1.020 224 S CA 1.394 59.736 58.200 0.237 0.000 0.965 224 S CB -0.182 63.123 63.200 0.177 0.000 0.798 224 S HN 0.637 nan 8.310 nan 0.000 0.488 225 R N 1.034 121.625 120.500 0.151 0.000 2.161 225 R HA 0.129 4.469 4.340 -0.000 0.000 0.213 225 R C 1.316 177.773 176.300 0.263 0.000 1.055 225 R CA 1.261 57.370 56.100 0.016 0.000 0.996 225 R CB -0.460 29.944 30.300 0.174 0.000 0.901 225 R HN 0.363 nan 8.270 nan 0.000 0.456 226 G N -0.711 108.367 108.800 0.463 0.000 2.141 226 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.231 226 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.231 226 G C 0.266 175.411 174.900 0.408 0.000 0.984 226 G CA 0.214 45.648 45.100 0.558 0.000 0.660 226 G HN 0.602 nan 8.290 nan 0.000 0.525 227 C N -0.969 118.533 119.300 0.337 0.000 2.349 227 C HA 0.918 5.378 4.460 -0.000 0.000 0.361 227 C C 0.679 175.729 174.990 0.101 0.000 1.189 227 C CA -0.922 58.188 59.018 0.153 0.000 2.155 227 C CB 1.839 29.691 27.740 0.187 0.000 2.336 227 C HN 1.040 nan 8.230 nan 0.000 0.540 228 V N 2.076 122.003 119.914 0.021 0.000 2.495 228 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 228 V C -0.670 175.422 176.094 -0.004 0.000 1.031 228 V CA -0.238 62.074 62.300 0.020 0.000 0.871 228 V CB 1.786 33.610 31.823 0.001 0.000 0.988 228 V HN 0.910 nan 8.190 nan 0.000 0.432 229 V N 8.416 128.334 119.914 0.008 0.000 2.328 229 V HA 0.477 4.597 4.120 -0.000 0.000 0.278 229 V C -0.040 176.041 176.094 -0.022 0.000 1.021 229 V CA -0.326 61.969 62.300 -0.009 0.000 0.838 229 V CB 1.371 33.195 31.823 0.001 0.000 0.999 229 V HN 0.729 nan 8.190 nan 0.000 0.447 230 I N 4.922 125.458 120.570 -0.057 0.000 2.306 230 I HA 0.617 4.787 4.170 -0.000 0.000 0.288 230 I C 0.531 176.611 176.117 -0.061 0.000 1.036 230 I CA -0.045 61.205 61.300 -0.084 0.000 1.221 230 I CB 1.154 39.054 38.000 -0.167 0.000 1.385 230 I HN 0.620 nan 8.210 nan 0.000 0.472 231 A N 4.849 127.658 122.820 -0.018 0.000 2.303 231 A HA 0.674 4.994 4.320 -0.000 0.000 0.320 231 A C 0.171 177.771 177.584 0.028 0.000 1.192 231 A CA -0.572 51.481 52.037 0.026 0.000 0.821 231 A CB 0.850 19.893 19.000 0.072 0.000 1.188 231 A HN 0.686 nan 8.150 nan 0.000 0.492 232 S N 1.661 117.384 115.700 0.039 0.000 2.523 232 S HA 0.555 5.025 4.470 -0.000 0.000 0.275 232 S C -0.557 174.092 174.600 0.082 0.000 1.281 232 S CA -0.384 57.848 58.200 0.053 0.000 1.050 232 S CB 0.932 64.167 63.200 0.060 0.000 0.937 232 S HN 1.130 nan 8.310 nan 0.000 0.492 233 L N 3.120 124.395 121.223 0.087 0.000 2.485 233 L HA 0.476 4.816 4.340 -0.000 0.000 0.260 233 L C -0.746 176.175 176.870 0.085 0.000 0.998 233 L CA -0.355 54.537 54.840 0.087 0.000 0.883 233 L CB 0.954 43.063 42.059 0.084 0.000 1.196 233 L HN 0.890 nan 8.230 nan 0.000 0.443 234 N N 6.096 124.842 118.700 0.076 0.000 2.402 234 N HA 0.337 5.077 4.740 -0.000 0.000 0.252 234 N C -2.115 173.426 175.510 0.052 0.000 1.118 234 N CA -1.253 51.837 53.050 0.067 0.000 0.945 234 N CB 0.972 39.494 38.487 0.057 0.000 1.147 234 N HN 0.400 nan 8.380 nan 0.000 0.495 235 P HA 0.031 nan 4.420 nan 0.000 0.237 235 P C 0.595 177.910 177.300 0.026 0.000 1.788 235 P CA -0.182 62.940 63.100 0.037 0.000 1.061 235 P CB 0.243 31.965 31.700 0.036 0.000 1.967 236 T N -1.024 113.544 114.554 0.024 0.000 2.668 236 T HA -0.073 4.277 4.350 -0.000 0.000 0.258 236 T C 1.198 175.904 174.700 0.011 0.000 1.051 236 T CA 0.626 62.735 62.100 0.015 0.000 1.155 236 T CB -0.925 67.949 68.868 0.010 0.000 0.864 236 T HN 0.304 nan 8.240 nan 0.000 0.413 237 S N 1.240 116.948 115.700 0.012 0.000 2.569 237 S HA 0.066 4.535 4.470 -0.000 0.000 0.274 237 S C 0.597 175.204 174.600 0.011 0.000 1.353 237 S CA -0.182 58.024 58.200 0.010 0.000 1.023 237 S CB -0.223 62.984 63.200 0.012 0.000 0.876 237 S HN 0.583 nan 8.310 nan 0.000 0.540 238 N N 0.866 119.571 118.700 0.008 0.000 2.200 238 N HA 0.088 4.828 4.740 -0.000 0.000 0.224 238 N C -1.174 174.341 175.510 0.008 0.000 1.179 238 N CA -0.170 52.884 53.050 0.007 0.000 0.877 238 N CB 0.308 38.797 38.487 0.004 0.000 1.072 238 N HN 0.629 nan 8.380 nan 0.000 0.519 239 D N 1.876 122.282 120.400 0.010 0.000 2.348 239 D HA -0.052 4.588 4.640 -0.000 0.000 0.259 239 D C 1.191 177.499 176.300 0.013 0.000 1.296 239 D CA -0.174 53.831 54.000 0.010 0.000 0.931 239 D CB 0.414 41.220 40.800 0.010 0.000 1.067 239 D HN 0.209 nan 8.370 nan 0.000 0.503 240 D N 3.859 124.265 120.400 0.011 0.000 2.311 240 D HA -0.349 4.291 4.640 -0.000 0.000 0.204 240 D C 1.311 177.621 176.300 0.017 0.000 1.000 240 D CA 1.247 55.255 54.000 0.013 0.000 0.910 240 D CB -0.074 40.732 40.800 0.010 0.000 0.900 240 D HN 0.704 nan 8.370 nan 0.000 0.463 241 K N 1.408 121.818 120.400 0.017 0.000 2.116 241 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 241 K C 2.693 179.311 176.600 0.029 0.000 1.052 241 K CA 1.106 57.405 56.287 0.021 0.000 0.952 241 K CB -0.558 31.952 32.500 0.016 0.000 0.729 241 K HN 0.416 nan 8.250 nan 0.000 0.446 242 I N -1.299 119.288 120.570 0.029 0.000 2.876 242 I HA -0.022 4.148 4.170 -0.000 0.000 0.264 242 I C 1.754 177.894 176.117 0.038 0.000 1.204 242 I CA 0.163 61.486 61.300 0.038 0.000 1.485 242 I CB 0.079 38.100 38.000 0.036 0.000 1.103 242 I HN -0.147 nan 8.210 nan 0.000 0.446 243 V N 1.691 121.623 119.914 0.030 0.000 2.343 243 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 243 V C 2.644 178.757 176.094 0.031 0.000 1.051 243 V CA 2.317 64.634 62.300 0.028 0.000 1.036 243 V CB -0.775 31.060 31.823 0.021 0.000 0.654 243 V HN 0.445 nan 8.190 nan 0.000 0.451 244 E N -0.341 119.878 120.200 0.031 0.000 2.274 244 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 244 E C 1.785 178.412 176.600 0.044 0.000 0.996 244 E CA 0.534 56.954 56.400 0.034 0.000 0.840 244 E CB -0.187 29.532 29.700 0.031 0.000 0.772 244 E HN 0.446 nan 8.360 nan 0.000 0.491 245 L N -0.707 120.547 121.223 0.051 0.000 2.072 245 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 245 L C 2.011 178.919 176.870 0.062 0.000 1.079 245 L CA 1.183 56.063 54.840 0.066 0.000 0.752 245 L CB -0.453 41.651 42.059 0.076 0.000 0.906 245 L HN 0.015 nan 8.230 nan 0.000 0.436 246 V N -0.146 119.801 119.914 0.055 0.000 2.295 246 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 246 V C 2.661 178.783 176.094 0.046 0.000 1.049 246 V CA 2.082 64.414 62.300 0.053 0.000 1.024 246 V CB -0.553 31.299 31.823 0.048 0.000 0.648 246 V HN 0.477 nan 8.190 nan 0.000 0.447 247 K N -0.610 119.814 120.400 0.040 0.000 2.097 247 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 247 K C 2.279 178.899 176.600 0.034 0.000 1.049 247 K CA 1.339 57.647 56.287 0.034 0.000 0.933 247 K CB -0.075 32.442 32.500 0.028 0.000 0.717 247 K HN 0.345 nan 8.250 nan 0.000 0.442 248 E N 0.154 120.378 120.200 0.040 0.000 2.072 248 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 248 E C 1.865 178.486 176.600 0.036 0.000 0.985 248 E CA 1.058 57.482 56.400 0.040 0.000 0.801 248 E CB -0.071 29.662 29.700 0.053 0.000 0.750 248 E HN 0.372 nan 8.360 nan 0.000 0.452 249 A N 0.772 123.616 122.820 0.041 0.000 1.883 249 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 249 A C 2.480 180.082 177.584 0.031 0.000 1.186 249 A CA 2.053 54.112 52.037 0.036 0.000 0.624 249 A CB -0.580 18.448 19.000 0.048 0.000 0.822 249 A HN 0.212 nan 8.150 nan 0.000 0.444 250 S N -1.097 114.624 115.700 0.035 0.000 2.402 250 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 250 S C 2.069 176.682 174.600 0.022 0.000 1.021 250 S CA 1.316 59.535 58.200 0.032 0.000 0.974 250 S CB -0.255 62.966 63.200 0.036 0.000 0.800 250 S HN 0.655 nan 8.310 nan 0.000 0.484 251 R N 0.624 121.136 120.500 0.020 0.000 2.080 251 R HA 0.107 4.447 4.340 -0.000 0.000 0.222 251 R C 1.507 177.813 176.300 0.009 0.000 1.107 251 R CA 1.393 57.501 56.100 0.013 0.000 0.980 251 R CB -0.020 30.289 30.300 0.015 0.000 0.879 251 R HN 0.291 nan 8.270 nan 0.000 0.439 252 S N 0.004 115.712 115.700 0.013 0.000 2.554 252 S HA 0.187 4.657 4.470 -0.000 0.000 0.227 252 S C 0.844 175.448 174.600 0.006 0.000 1.050 252 S CA -0.367 57.839 58.200 0.011 0.000 0.927 252 S CB 0.484 63.694 63.200 0.017 0.000 0.859 252 S HN 0.340 nan 8.310 nan 0.000 0.494 253 N N 1.712 120.415 118.700 0.005 0.000 2.280 253 N HA 0.206 4.946 4.740 -0.000 0.000 0.192 253 N C -0.440 175.074 175.510 0.006 0.000 1.109 253 N CA 0.207 53.255 53.050 -0.003 0.000 0.855 253 N CB 0.549 39.027 38.487 -0.015 0.000 0.974 253 N HN 0.163 nan 8.380 nan 0.000 0.482 254 S N -0.558 115.148 115.700 0.010 0.000 2.501 254 S HA 0.290 4.760 4.470 -0.000 0.000 0.301 254 S C 1.083 175.686 174.600 0.005 0.000 1.096 254 S CA -0.603 57.605 58.200 0.013 0.000 1.063 254 S CB 2.388 65.598 63.200 0.017 0.000 1.042 254 S HN 0.059 nan 8.310 nan 0.000 0.494 255 T N 1.673 116.231 114.554 0.008 0.000 2.942 255 T HA 0.106 4.456 4.350 -0.000 0.000 0.265 255 T C 0.547 175.237 174.700 -0.018 0.000 1.062 255 T CA 0.724 62.821 62.100 -0.005 0.000 1.139 255 T CB 0.093 68.968 68.868 0.011 0.000 0.883 255 T HN 0.478 nan 8.240 nan 0.000 0.468 256 S N 0.054 115.755 115.700 0.001 0.000 2.588 256 S HA 0.738 5.208 4.470 -0.000 0.000 0.275 256 S C -1.713 172.892 174.600 0.008 0.000 1.130 256 S CA -0.817 57.382 58.200 -0.002 0.000 0.855 256 S CB 2.408 65.626 63.200 0.030 0.000 1.116 256 S HN 0.232 nan 8.310 nan 0.000 0.472 257 L N 1.966 123.190 121.223 0.002 0.000 2.410 257 L HA 0.788 5.128 4.340 -0.000 0.000 0.270 257 L C -1.717 175.168 176.870 0.024 0.000 0.983 257 L CA -0.416 54.434 54.840 0.017 0.000 0.822 257 L CB 1.780 43.849 42.059 0.016 0.000 1.285 257 L HN 0.459 nan 8.230 nan 0.000 0.409 258 V N 6.662 126.609 119.914 0.054 0.000 2.376 258 V HA 0.527 4.647 4.120 -0.000 0.000 0.287 258 V C -0.315 175.929 176.094 0.251 0.000 1.015 258 V CA -0.366 61.992 62.300 0.097 0.000 0.834 258 V CB 1.385 33.205 31.823 -0.006 0.000 1.001 258 V HN 0.725 nan 8.190 nan 0.000 0.428 259 I N 4.259 125.003 120.570 0.288 0.000 2.608 259 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 259 I C 0.610 176.805 176.117 0.131 0.000 1.049 259 I CA -0.241 61.210 61.300 0.253 0.000 1.063 259 I CB 2.430 40.484 38.000 0.090 0.000 1.248 259 I HN 0.731 nan 8.210 nan 0.000 0.424 260 S N 4.067 119.626 115.700 -0.235 0.000 2.585 260 S HA 0.406 4.876 4.470 -0.000 0.000 0.273 260 S C 0.166 174.530 174.600 -0.394 0.000 1.339 260 S CA -0.176 57.544 58.200 -0.801 0.000 1.028 260 S CB 1.097 63.721 63.200 -0.960 0.000 0.906 260 S HN 0.748 nan 8.310 nan 0.000 0.528 261 T N -1.304 113.011 114.554 -0.397 0.000 2.819 261 T HA 0.431 4.781 4.350 -0.000 0.000 0.271 261 T C 0.228 174.819 174.700 -0.182 0.000 0.986 261 T CA -0.698 61.275 62.100 -0.213 0.000 0.989 261 T CB 0.313 69.091 68.868 -0.149 0.000 1.396 261 T HN 0.460 nan 8.240 nan 0.000 0.597 262 D N -0.044 120.287 120.400 -0.115 0.000 2.269 262 D HA 0.070 4.710 4.640 -0.000 0.000 0.208 262 D C 0.516 176.766 176.300 -0.083 0.000 0.963 262 D CA 0.658 54.606 54.000 -0.086 0.000 0.864 262 D CB -0.090 40.677 40.800 -0.055 0.000 0.936 262 D HN 0.263 nan 8.370 nan 0.000 0.505 263 V N 2.531 122.390 119.914 -0.092 0.000 2.407 263 V HA 0.078 4.198 4.120 -0.000 0.000 0.278 263 V C -0.048 175.986 176.094 -0.100 0.000 1.037 263 V CA -0.899 61.359 62.300 -0.069 0.000 0.900 263 V CB 1.657 33.455 31.823 -0.042 0.000 0.983 263 V HN -0.106 nan 8.190 nan 0.000 0.459 264 D N 3.757 124.120 120.400 -0.062 0.000 2.458 264 D HA 0.379 5.019 4.640 -0.000 0.000 0.243 264 D C 1.236 177.523 176.300 -0.021 0.000 1.146 264 D CA 1.606 55.576 54.000 -0.050 0.000 0.877 264 D CB 1.112 41.919 40.800 0.011 0.000 1.176 264 D HN 0.955 nan 8.370 nan 0.000 0.461 265 G N 2.217 111.001 108.800 -0.027 0.000 2.199 265 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 265 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 265 G C 0.343 175.291 174.900 0.080 0.000 0.982 265 G CA 0.338 45.476 45.100 0.063 0.000 0.632 265 G HN 0.596 nan 8.290 nan 0.000 0.529 266 E N -0.265 119.884 120.200 -0.085 0.000 2.166 266 E HA 0.579 4.929 4.350 -0.000 0.000 0.275 266 E C -0.693 175.789 176.600 -0.197 0.000 0.941 266 E CA -1.123 55.264 56.400 -0.021 0.000 0.784 266 E CB 0.807 30.489 29.700 -0.031 0.000 1.115 266 E HN 0.272 nan 8.360 nan 0.000 0.399 267 W N 1.788 123.070 121.300 -0.031 0.000 2.882 267 W HA 0.375 5.035 4.660 -0.000 0.000 0.345 267 W C -0.478 176.003 176.519 -0.064 0.000 1.125 267 W CA -0.617 56.703 57.345 -0.041 0.000 1.167 267 W CB 1.490 30.924 29.460 -0.044 0.000 1.431 267 W HN 0.368 nan 8.180 nan 0.000 0.543 268 Q N 1.169 121.065 119.800 0.159 0.000 2.316 268 Q HA 0.613 4.953 4.340 -0.000 0.000 0.264 268 Q C -1.109 174.870 176.000 -0.034 0.000 0.987 268 Q CA -0.949 54.864 55.803 0.016 0.000 0.852 268 Q CB 2.633 31.369 28.738 -0.003 0.000 1.287 268 Q HN 0.244 nan 8.270 nan 0.000 0.448 269 V N 4.024 123.800 119.914 -0.229 0.000 2.357 269 V HA 0.324 4.444 4.120 -0.000 0.000 0.284 269 V C -0.667 175.293 176.094 -0.223 0.000 1.018 269 V CA -0.770 61.356 62.300 -0.289 0.000 0.841 269 V CB 1.315 32.743 31.823 -0.658 0.000 0.991 269 V HN 0.588 nan 8.190 nan 0.000 0.437 270 L N 4.578 125.736 121.223 -0.109 0.000 2.280 270 L HA 0.558 4.898 4.340 -0.000 0.000 0.287 270 L C 0.234 177.056 176.870 -0.079 0.000 1.023 270 L CA 0.217 55.008 54.840 -0.080 0.000 0.819 270 L CB 1.346 43.377 42.059 -0.047 0.000 1.212 270 L HN 0.618 nan 8.230 nan 0.000 0.420 271 T N 3.791 118.282 114.554 -0.104 0.000 2.779 271 T HA 0.484 4.834 4.350 -0.000 0.000 0.280 271 T C 0.328 174.898 174.700 -0.216 0.000 0.987 271 T CA -0.668 61.345 62.100 -0.145 0.000 0.966 271 T CB 1.541 70.307 68.868 -0.170 0.000 0.933 271 T HN 0.351 nan 8.240 nan 0.000 0.442 272 R N 1.684 122.062 120.500 -0.203 0.000 2.265 272 R HA 0.334 4.674 4.340 -0.000 0.000 0.314 272 R C 1.371 177.440 176.300 -0.384 0.000 1.053 272 R CA -0.289 55.680 56.100 -0.217 0.000 0.931 272 R CB 0.571 30.795 30.300 -0.127 0.000 1.024 272 R HN 0.782 nan 8.270 nan 0.000 0.457 273 T N -1.249 113.033 114.554 -0.454 0.000 3.060 273 T HA 0.286 4.636 4.350 -0.000 0.000 0.249 273 T C 0.808 175.300 174.700 -0.347 0.000 1.079 273 T CA 0.147 61.832 62.100 -0.693 0.000 1.013 273 T CB 0.607 69.041 68.868 -0.724 0.000 0.975 273 T HN 0.696 nan 8.240 nan 0.000 0.518 274 G N 1.403 110.082 108.800 -0.201 0.000 2.313 274 G HA2 0.393 4.353 3.960 -0.000 0.000 0.296 274 G HA3 0.393 4.353 3.960 -0.000 0.000 0.296 274 G C -1.786 173.070 174.900 -0.074 0.000 1.356 274 G CA -0.789 44.241 45.100 -0.116 0.000 0.833 274 G HN 0.471 nan 8.290 nan 0.000 0.552 275 E N -0.257 119.914 120.200 -0.048 0.000 2.351 275 E HA 0.420 4.770 4.350 -0.000 0.000 0.266 275 E C 1.128 177.729 176.600 0.001 0.000 1.031 275 E CA 0.240 56.630 56.400 -0.016 0.000 0.911 275 E CB 0.764 30.466 29.700 0.004 0.000 0.986 275 E HN 2.231 nan 8.360 nan 0.000 0.446 276 G N 2.851 111.654 108.800 0.005 0.000 2.166 276 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 276 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 276 G C -0.013 174.894 174.900 0.012 0.000 0.986 276 G CA 0.457 45.568 45.100 0.018 0.000 0.683 276 G HN 0.411 nan 8.290 nan 0.000 0.527 277 L N -0.136 121.082 121.223 -0.009 0.000 2.469 277 L HA 0.513 4.853 4.340 -0.000 0.000 0.253 277 L C 1.161 178.020 176.870 -0.018 0.000 1.143 277 L CA -0.501 54.336 54.840 -0.005 0.000 0.804 277 L CB 0.394 42.442 42.059 -0.017 0.000 1.214 277 L HN 0.382 nan 8.230 nan 0.000 0.476 278 Q N 0.377 120.174 119.800 -0.005 0.000 2.299 278 Q HA 0.348 4.688 4.340 -0.000 0.000 0.246 278 Q C -0.600 175.368 176.000 -0.054 0.000 0.935 278 Q CA -0.387 55.407 55.803 -0.014 0.000 0.887 278 Q CB 0.816 29.560 28.738 0.011 0.000 1.223 278 Q HN 0.336 nan 8.270 nan 0.000 0.439 279 R N 1.262 121.729 120.500 -0.055 0.000 2.459 279 R HA 0.428 4.768 4.340 -0.000 0.000 0.281 279 R C -0.446 175.816 176.300 -0.064 0.000 1.050 279 R CA -0.379 55.671 56.100 -0.084 0.000 1.055 279 R CB 0.617 30.878 30.300 -0.065 0.000 1.045 279 R HN 0.436 nan 8.270 nan 0.000 0.495 280 L N 0.392 121.562 121.223 -0.089 0.000 2.334 280 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 280 L C 0.265 177.118 176.870 -0.029 0.000 1.020 280 L CA -0.565 54.254 54.840 -0.035 0.000 0.812 280 L CB 2.134 44.178 42.059 -0.024 0.000 1.264 280 L HN 0.567 nan 8.230 nan 0.000 0.439 281 T N 0.893 115.450 114.554 0.006 0.000 2.909 281 T HA 0.586 4.936 4.350 -0.000 0.000 0.299 281 T C -1.376 173.348 174.700 0.040 0.000 1.073 281 T CA -0.444 61.643 62.100 -0.020 0.000 0.999 281 T CB 0.981 69.836 68.868 -0.022 0.000 1.098 281 T HN 0.848 nan 8.240 nan 0.000 0.477 282 H N 0.300 119.301 119.070 -0.116 0.000 3.014 282 H HA 0.556 5.112 4.556 -0.000 0.000 0.337 282 H C -1.671 173.600 175.328 -0.094 0.000 1.320 282 H CA -0.772 55.181 56.048 -0.158 0.000 1.128 282 H CB 1.210 30.695 29.762 -0.460 0.000 1.862 282 H HN 0.544 nan 8.280 nan 0.000 0.536 283 T N 2.020 116.628 114.554 0.090 0.000 2.888 283 T HA 0.476 4.826 4.350 -0.000 0.000 0.284 283 T C -0.524 174.286 174.700 0.184 0.000 1.017 283 T CA -0.689 61.459 62.100 0.078 0.000 1.022 283 T CB 1.385 70.304 68.868 0.085 0.000 1.013 283 T HN 0.255 nan 8.240 nan 0.000 0.465 284 L N 2.912 124.239 121.223 0.173 0.000 2.365 284 L HA 0.508 4.848 4.340 -0.000 0.000 0.273 284 L C -0.446 176.530 176.870 0.177 0.000 1.000 284 L CA -0.575 54.390 54.840 0.209 0.000 0.819 284 L CB 2.011 44.188 42.059 0.197 0.000 1.284 284 L HN 0.500 nan 8.230 nan 0.000 0.418 285 Q N 1.707 121.574 119.800 0.113 0.000 2.306 285 Q HA 0.803 5.143 4.340 -0.000 0.000 0.265 285 Q C -0.294 175.541 176.000 -0.275 0.000 1.022 285 Q CA -0.472 55.343 55.803 0.020 0.000 0.853 285 Q CB 2.342 31.156 28.738 0.127 0.000 1.327 285 Q HN 0.759 nan 8.270 nan 0.000 0.449 286 T N -2.242 112.114 114.554 -0.330 0.000 2.841 286 T HA 0.862 5.212 4.350 -0.000 0.000 0.296 286 T C -0.667 173.814 174.700 -0.365 0.000 1.166 286 T CA -0.698 61.110 62.100 -0.487 0.000 1.007 286 T CB 1.717 70.468 68.868 -0.195 0.000 1.253 286 T HN 0.613 nan 8.240 nan 0.000 0.511 287 S N -0.047 115.490 115.700 -0.272 0.000 2.547 287 S HA 0.644 5.114 4.470 -0.000 0.000 0.270 287 S C -1.826 172.698 174.600 -0.126 0.000 1.150 287 S CA -1.041 57.120 58.200 -0.064 0.000 0.850 287 S CB 0.638 63.967 63.200 0.214 0.000 1.118 287 S HN 0.740 nan 8.310 nan 0.000 0.461 288 Y N 0.620 120.972 120.300 0.086 0.000 2.335 288 Y HA 0.734 5.284 4.550 -0.000 0.000 0.323 288 Y C 1.234 177.169 175.900 0.058 0.000 1.224 288 Y CA 0.690 58.830 58.100 0.067 0.000 1.241 288 Y CB 1.528 40.022 38.460 0.057 0.000 1.235 288 Y HN 1.136 nan 8.280 nan 0.000 0.492 289 G N 0.320 109.252 108.800 0.220 0.000 3.257 289 G HA2 0.310 4.270 3.960 -0.000 0.000 0.205 289 G HA3 0.310 4.270 3.960 -0.000 0.000 0.205 289 G C -0.966 173.978 174.900 0.075 0.000 1.234 289 G CA -0.893 44.277 45.100 0.117 0.000 0.918 289 G HN 0.513 nan 8.290 nan 0.000 0.602 290 E N 0.559 120.758 120.200 -0.001 0.000 2.437 290 E HA 0.068 4.418 4.350 -0.000 0.000 0.263 290 E C -0.225 176.341 176.600 -0.058 0.000 1.030 290 E CA 0.031 56.347 56.400 -0.141 0.000 0.934 290 E CB 0.130 29.694 29.700 -0.226 0.000 0.943 290 E HN 0.504 nan 8.360 nan 0.000 0.444 291 H N 1.262 120.356 119.070 0.040 0.000 2.690 291 H HA -0.183 4.373 4.556 -0.000 0.000 0.309 291 H C 0.161 175.517 175.328 0.047 0.000 1.138 291 H CA 0.862 56.927 56.048 0.028 0.000 1.142 291 H CB -1.857 27.918 29.762 0.021 0.000 1.410 291 H HN 0.600 nan 8.280 nan 0.000 0.409 292 S N -3.052 112.732 115.700 0.140 0.000 3.490 292 S HA -0.173 4.297 4.470 -0.000 0.000 0.301 292 S C 0.731 175.531 174.600 0.334 0.000 1.233 292 S CA 0.639 58.959 58.200 0.200 0.000 0.914 292 S CB -1.349 61.896 63.200 0.074 0.000 1.047 292 S HN 0.363 nan 8.310 nan 0.000 0.602 293 V N 1.853 121.910 119.914 0.239 0.000 2.470 293 V HA 0.354 4.474 4.120 -0.000 0.000 0.276 293 V C 0.329 176.511 176.094 0.148 0.000 1.040 293 V CA -0.140 62.260 62.300 0.166 0.000 1.008 293 V CB 1.205 33.098 31.823 0.116 0.000 0.990 293 V HN 0.437 nan 8.190 nan 0.000 0.477 294 L N 5.848 127.100 121.223 0.048 0.000 2.325 294 L HA 0.637 4.977 4.340 -0.000 0.000 0.279 294 L C 0.245 177.062 176.870 -0.087 0.000 1.054 294 L CA 0.699 55.457 54.840 -0.138 0.000 0.804 294 L CB 1.978 43.855 42.059 -0.304 0.000 1.200 294 L HN 0.692 nan 8.230 nan 0.000 0.436 295 T N 5.325 119.831 114.554 -0.080 0.000 2.841 295 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 295 T C -0.346 174.331 174.700 -0.039 0.000 1.000 295 T CA -0.239 61.861 62.100 0.001 0.000 0.977 295 T CB 1.068 69.999 68.868 0.105 0.000 0.979 295 T HN 0.383 nan 8.240 nan 0.000 0.446 296 I N 4.186 124.778 120.570 0.036 0.000 2.304 296 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 296 I C 0.339 176.590 176.117 0.224 0.000 1.018 296 I CA -0.893 60.443 61.300 0.060 0.000 1.260 296 I CB 0.525 38.626 38.000 0.169 0.000 1.390 296 I HN 0.550 nan 8.210 nan 0.000 0.475 297 H N 4.358 123.500 119.070 0.119 0.000 2.771 297 H HA 0.382 4.938 4.556 0.000 0.000 0.364 297 H C 0.372 175.717 175.328 0.029 0.000 1.133 297 H CA -0.293 55.799 56.048 0.073 0.000 1.423 297 H CB 0.701 30.498 29.762 0.059 0.000 1.425 297 H HN 0.646 nan 8.280 nan 0.000 0.606 307 A N 1.432 124.277 122.820 0.042 0.000 2.340 307 A HA 0.731 5.051 4.320 -0.000 0.000 0.268 307 A C 0.026 177.620 177.584 0.016 0.000 1.100 307 A CA 0.310 52.363 52.037 0.027 0.000 0.803 307 A CB 0.751 19.769 19.000 0.030 0.000 1.043 307 A HN 0.924 nan 8.150 nan 0.000 0.488 308 S N 0.756 116.459 115.700 0.004 0.000 2.599 308 S HA 0.845 5.315 4.470 -0.000 0.000 0.294 308 S C 0.135 174.734 174.600 -0.001 0.000 1.094 308 S CA -0.144 58.056 58.200 0.001 0.000 0.931 308 S CB 1.535 64.733 63.200 -0.005 0.000 1.093 308 S HN 1.463 nan 8.310 nan 0.000 0.488 309 G N 0.361 109.161 108.800 0.000 0.000 2.552 309 G HA2 0.480 4.440 3.960 -0.000 0.000 0.318 309 G HA3 0.480 4.440 3.960 -0.000 0.000 0.318 309 G C 0.170 175.069 174.900 -0.002 0.000 1.240 309 G CA -0.852 44.248 45.100 0.000 0.000 1.002 309 G HN 0.646 nan 8.290 nan 0.000 0.493 310 K N -0.177 120.222 120.400 -0.001 0.000 2.209 310 K HA 0.007 4.327 4.320 -0.000 0.000 0.204 310 K C 2.629 179.229 176.600 -0.000 0.000 1.048 310 K CA 1.604 57.890 56.287 -0.001 0.000 0.940 310 K CB -0.358 32.143 32.500 0.001 0.000 0.729 310 K HN 0.441 nan 8.250 nan 0.000 0.451 311 A N 0.628 123.448 122.820 0.000 0.000 1.877 311 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 311 A C 2.131 179.715 177.584 -0.000 0.000 1.186 311 A CA 1.575 53.612 52.037 0.001 0.000 0.620 311 A CB -0.636 18.365 19.000 0.001 0.000 0.822 311 A HN 0.244 nan 8.150 nan 0.000 0.443 312 I N -0.924 119.645 120.570 -0.001 0.000 2.163 312 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 312 I C 2.811 178.926 176.117 -0.004 0.000 1.085 312 I CA 1.541 62.840 61.300 -0.002 0.000 1.347 312 I CB -0.505 37.494 38.000 -0.002 0.000 1.044 312 I HN 0.352 nan 8.210 nan 0.000 0.408 313 Q N 0.895 120.692 119.800 -0.005 0.000 2.029 313 Q HA -0.238 4.102 4.340 -0.000 0.000 0.209 313 Q C 2.285 178.284 176.000 -0.002 0.000 0.999 313 Q CA 2.764 58.564 55.803 -0.006 0.000 0.857 313 Q CB -0.675 28.059 28.738 -0.006 0.000 0.926 313 Q HN 0.452 nan 8.270 nan 0.000 0.415 314 T N 0.676 115.230 114.554 -0.001 0.000 2.788 314 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 314 T C 1.994 176.694 174.700 0.000 0.000 1.044 314 T CA 1.370 63.471 62.100 0.001 0.000 1.139 314 T CB -0.259 68.611 68.868 0.002 0.000 0.867 314 T HN 0.108 nan 8.240 nan 0.000 0.454 315 V N 1.266 121.179 119.914 -0.002 0.000 2.287 315 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 315 V C 2.362 178.453 176.094 -0.005 0.000 1.053 315 V CA 1.459 63.758 62.300 -0.003 0.000 1.027 315 V CB -0.651 31.170 31.823 -0.004 0.000 0.646 315 V HN 0.366 nan 8.190 nan 0.000 0.447 316 I N -0.388 120.179 120.570 -0.005 0.000 2.208 316 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 316 I C 2.450 178.566 176.117 -0.002 0.000 1.097 316 I CA 1.468 62.764 61.300 -0.006 0.000 1.363 316 I CB -0.732 37.264 38.000 -0.006 0.000 1.051 316 I HN 0.160 nan 8.210 nan 0.000 0.413 317 K N 0.913 121.314 120.400 0.002 0.000 2.103 317 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 317 K C 1.652 178.255 176.600 0.005 0.000 1.048 317 K CA 1.721 58.012 56.287 0.006 0.000 0.930 317 K CB -0.970 31.535 32.500 0.008 0.000 0.716 317 K HN 0.573 nan 8.250 nan 0.000 0.444 318 N N 0.663 119.364 118.700 0.002 0.000 2.573 318 N HA -0.117 4.623 4.740 -0.000 0.000 0.187 318 N C 0.829 176.338 175.510 -0.003 0.000 1.107 318 N CA 0.984 54.035 53.050 0.001 0.000 0.918 318 N CB -0.227 38.261 38.487 0.000 0.000 0.966 318 N HN 0.040 nan 8.380 nan 0.000 0.448 319 D N 0.721 121.118 120.400 -0.006 0.000 2.182 319 D HA -0.141 4.498 4.640 -0.000 0.000 0.201 319 D C 1.469 177.764 176.300 -0.009 0.000 0.986 319 D CA 0.881 54.873 54.000 -0.013 0.000 0.847 319 D CB -0.208 40.580 40.800 -0.021 0.000 0.942 319 D HN 0.348 nan 8.370 nan 0.000 0.467 320 E N -0.198 120.002 120.200 0.001 0.000 2.209 320 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 320 E C 0.669 177.272 176.600 0.006 0.000 0.993 320 E CA 0.198 56.602 56.400 0.007 0.000 0.819 320 E CB 0.013 29.722 29.700 0.016 0.000 0.745 320 E HN 0.297 nan 8.360 nan 0.000 0.477 321 L N 0.000 121.225 121.223 0.004 0.000 2.949 321 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 321 L CA 0.000 54.842 54.840 0.003 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