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 1w4c_1_E 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 0.000 176.187 176.300 -0.188 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.179 0.000 1.302 2 I N -0.757 119.682 120.570 -0.218 0.000 2.577 2 I HA 0.639 4.809 4.170 0.000 0.000 0.300 2 I C -1.085 174.800 176.117 -0.387 0.000 0.990 2 I CA -0.418 60.776 61.300 -0.176 0.000 1.283 2 I CB 1.273 39.224 38.000 -0.082 0.000 1.411 2 I HN 0.578 nan 8.210 nan 0.000 0.515 3 H N 5.497 124.513 119.070 -0.091 0.000 2.622 3 H HA 0.577 5.133 4.556 0.000 0.000 0.363 3 H C -0.878 174.184 175.328 -0.444 0.000 1.151 3 H CA -0.621 55.267 56.048 -0.268 0.000 1.184 3 H CB 2.516 32.097 29.762 -0.303 0.000 1.643 3 H HN 0.512 nan 8.280 nan 0.000 0.531 4 L N 2.519 123.513 121.223 -0.382 0.000 2.331 4 L HA 0.449 4.789 4.340 0.000 0.000 0.275 4 L C -1.001 175.568 176.870 -0.502 0.000 1.022 4 L CA -0.748 53.903 54.840 -0.315 0.000 0.812 4 L CB 0.892 42.873 42.059 -0.130 0.000 1.257 4 L HN 0.471 nan 8.230 nan 0.000 0.435 5 Y N -0.517 119.841 120.300 0.097 0.000 2.625 5 Y HA 0.469 5.019 4.550 0.000 0.000 0.338 5 Y C -0.766 175.176 175.900 0.070 0.000 1.123 5 Y CA -1.405 56.762 58.100 0.111 0.000 1.046 5 Y CB 1.800 40.364 38.460 0.172 0.000 1.299 5 Y HN 0.657 nan 8.280 nan 0.000 0.464 6 D N -0.807 119.759 120.400 0.277 0.000 2.636 6 D HA 0.606 5.246 4.640 0.000 0.000 0.275 6 D C 0.575 176.979 176.300 0.174 0.000 1.130 6 D CA -0.449 53.645 54.000 0.157 0.000 1.031 6 D CB 0.948 41.814 40.800 0.109 0.000 1.451 6 D HN 0.607 nan 8.370 nan 0.000 0.505 7 A N 0.244 123.132 122.820 0.113 0.000 1.903 7 A HA -0.276 4.044 4.320 0.000 0.000 0.219 7 A C 1.797 179.475 177.584 0.157 0.000 1.191 7 A CA 1.997 54.110 52.037 0.126 0.000 0.638 7 A CB -0.856 18.190 19.000 0.076 0.000 0.823 7 A HN 0.580 nan 8.150 nan 0.000 0.451 8 K N -0.003 120.469 120.400 0.120 0.000 2.002 8 K HA -0.125 4.195 4.320 0.000 0.000 0.209 8 K C 2.487 179.156 176.600 0.116 0.000 1.048 8 K CA 1.714 58.060 56.287 0.098 0.000 0.930 8 K CB -0.283 32.261 32.500 0.073 0.000 0.714 8 K HN 0.681 nan 8.250 nan 0.000 0.438 9 S N 0.843 116.644 115.700 0.169 0.000 2.383 9 S HA -0.163 4.307 4.470 0.000 0.000 0.227 9 S C 1.932 176.653 174.600 0.201 0.000 1.026 9 S CA 0.786 59.112 58.200 0.211 0.000 0.981 9 S CB -0.568 62.814 63.200 0.302 0.000 0.818 9 S HN 0.284 nan 8.310 nan 0.000 0.472 10 F N 3.158 123.125 119.950 0.027 0.000 2.102 10 F HA 0.123 4.651 4.527 0.000 0.000 0.298 10 F C 2.565 178.292 175.800 -0.123 0.000 1.105 10 F CA 0.755 58.638 58.000 -0.194 0.000 1.239 10 F CB -0.978 37.913 39.000 -0.181 0.000 0.991 10 F HN 0.273 nan 8.300 nan 0.000 0.474 11 A N 0.197 122.991 122.820 -0.043 0.000 1.940 11 A HA -0.212 4.108 4.320 0.000 0.000 0.219 11 A C 2.272 179.762 177.584 -0.156 0.000 1.176 11 A CA 1.856 53.818 52.037 -0.125 0.000 0.631 11 A CB -0.675 18.323 19.000 -0.003 0.000 0.814 11 A HN 0.466 nan 8.150 nan 0.000 0.446 12 K N -0.984 119.363 120.400 -0.087 0.000 2.057 12 K HA -0.087 4.233 4.320 0.000 0.000 0.206 12 K C 1.947 178.487 176.600 -0.099 0.000 1.050 12 K CA 1.282 57.533 56.287 -0.060 0.000 0.935 12 K CB -0.374 32.124 32.500 -0.003 0.000 0.715 12 K HN 0.411 nan 8.250 nan 0.000 0.439 13 L N 1.637 122.762 121.223 -0.163 0.000 2.012 13 L HA -0.188 4.152 4.340 0.000 0.000 0.210 13 L C 2.154 178.882 176.870 -0.237 0.000 1.073 13 L CA 1.721 56.445 54.840 -0.194 0.000 0.748 13 L CB -0.305 41.569 42.059 -0.308 0.000 0.891 13 L HN 0.038 nan 8.230 nan 0.000 0.431 14 R N -0.088 120.169 120.500 -0.405 0.000 2.096 14 R HA -0.076 4.264 4.340 0.000 0.000 0.235 14 R C 2.204 178.447 176.300 -0.095 0.000 1.127 14 R CA 1.379 57.299 56.100 -0.301 0.000 0.968 14 R CB -1.162 28.884 30.300 -0.422 0.000 0.861 14 R HN 0.582 nan 8.270 nan 0.000 0.440 15 A N 0.978 123.741 122.820 -0.094 0.000 1.902 15 A HA -0.070 4.251 4.320 0.000 0.000 0.217 15 A C 2.382 180.007 177.584 0.069 0.000 1.181 15 A CA 1.794 53.820 52.037 -0.019 0.000 0.623 15 A CB -0.528 18.443 19.000 -0.048 0.000 0.818 15 A HN 0.351 nan 8.150 nan 0.000 0.443 16 A N -0.652 122.188 122.820 0.033 0.000 1.898 16 A HA -0.194 4.126 4.320 0.000 0.000 0.216 16 A C 2.121 179.774 177.584 0.115 0.000 1.181 16 A CA 1.642 53.720 52.037 0.070 0.000 0.620 16 A CB -0.574 18.451 19.000 0.040 0.000 0.819 16 A HN 0.651 nan 8.150 nan 0.000 0.442 17 Q N -1.984 117.866 119.800 0.084 0.000 2.084 17 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 17 Q C 2.015 178.103 176.000 0.145 0.000 0.978 17 Q CA 1.808 57.664 55.803 0.088 0.000 0.844 17 Q CB -0.398 28.353 28.738 0.022 0.000 0.898 17 Q HN 0.813 nan 8.270 nan 0.000 0.426 18 Y N 0.939 121.283 120.300 0.072 0.000 2.165 18 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 18 Y C 2.228 178.273 175.900 0.242 0.000 1.155 18 Y CA 1.494 59.704 58.100 0.183 0.000 1.164 18 Y CB -0.304 38.230 38.460 0.124 0.000 0.978 18 Y HN 0.106 nan 8.280 nan 0.000 0.513 19 A N 0.182 123.207 122.820 0.343 0.000 1.930 19 A HA -0.058 4.262 4.320 0.000 0.000 0.217 19 A C 2.372 180.042 177.584 0.144 0.000 1.175 19 A CA 1.466 53.647 52.037 0.241 0.000 0.627 19 A CB -1.405 17.704 19.000 0.183 0.000 0.815 19 A HN 0.572 nan 8.150 nan 0.000 0.443 20 A N -1.736 121.174 122.820 0.151 0.000 2.076 20 A HA -0.030 4.290 4.320 0.000 0.000 0.220 20 A C 1.893 179.515 177.584 0.063 0.000 1.160 20 A CA 1.730 53.858 52.037 0.153 0.000 0.653 20 A CB -0.502 18.610 19.000 0.187 0.000 0.801 20 A HN 0.751 nan 8.150 nan 0.000 0.455 21 F N -1.733 118.123 119.950 -0.157 0.000 2.490 21 F HA 0.166 4.693 4.527 0.000 0.000 0.280 21 F C 2.296 177.897 175.800 -0.333 0.000 1.030 21 F CA 0.904 58.723 58.000 -0.301 0.000 1.367 21 F CB 0.027 38.728 39.000 -0.497 0.000 1.131 21 F HN 0.264 nan 8.300 nan 0.000 0.632 22 H N -0.831 118.116 119.070 -0.205 0.000 2.415 22 H HA 0.040 4.597 4.556 0.000 0.000 0.297 22 H C 1.982 177.220 175.328 -0.149 0.000 1.048 22 H CA 2.040 57.938 56.048 -0.250 0.000 1.365 22 H CB -0.330 29.275 29.762 -0.261 0.000 1.421 22 H HN 0.384 nan 8.280 nan 0.000 0.533 23 T N -2.502 112.086 114.554 0.057 0.000 2.964 23 T HA 0.047 4.398 4.350 0.000 0.000 0.249 23 T C 0.572 175.282 174.700 0.017 0.000 1.000 23 T CA -0.363 61.766 62.100 0.048 0.000 0.992 23 T CB 0.214 69.142 68.868 0.100 0.000 1.087 23 T HN -0.119 nan 8.240 nan 0.000 0.489 24 D N 2.686 123.100 120.400 0.022 0.000 2.406 24 D HA 0.466 5.106 4.640 0.000 0.000 0.234 24 D C 0.286 176.590 176.300 0.007 0.000 1.196 24 D CA 0.382 54.402 54.000 0.033 0.000 0.881 24 D CB 0.486 41.333 40.800 0.077 0.000 1.205 24 D HN 0.599 nan 8.370 nan 0.000 0.453 25 A N 2.264 125.099 122.820 0.025 0.000 2.450 25 A HA 0.377 4.697 4.320 0.000 0.000 0.255 25 A C -2.160 175.442 177.584 0.029 0.000 1.096 25 A CA -1.149 50.900 52.037 0.019 0.000 0.778 25 A CB -0.054 18.963 19.000 0.030 0.000 1.031 25 A HN 0.309 nan 8.150 nan 0.000 0.494 26 P HA 0.159 nan 4.420 nan 0.000 0.260 26 P C 1.094 178.429 177.300 0.058 0.000 1.172 26 P CA 2.123 65.231 63.100 0.013 0.000 0.760 26 P CB 0.468 32.171 31.700 0.004 0.000 0.773 27 G N 2.805 111.659 108.800 0.091 0.000 2.179 27 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 27 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 27 G C 1.316 176.351 174.900 0.224 0.000 0.977 27 G CA 0.601 45.792 45.100 0.151 0.000 0.641 27 G HN 0.559 nan 8.290 nan 0.000 0.533 28 S N -1.157 114.654 115.700 0.185 0.000 2.383 28 S HA -0.103 4.368 4.470 0.000 0.000 0.227 28 S C 1.873 176.618 174.600 0.242 0.000 1.026 28 S CA 1.449 59.753 58.200 0.174 0.000 0.981 28 S CB -0.483 62.784 63.200 0.112 0.000 0.818 28 S HN 0.781 nan 8.310 nan 0.000 0.472 29 W N 1.785 123.139 121.300 0.090 0.000 2.358 29 W HA -0.135 4.525 4.660 0.000 0.000 0.303 29 W C 1.897 178.494 176.519 0.129 0.000 1.208 29 W CA 1.074 58.475 57.345 0.093 0.000 1.274 29 W CB -0.801 28.703 29.460 0.073 0.000 1.138 29 W HN 0.373 nan 8.180 nan 0.000 0.515 30 F N 2.301 122.452 119.950 0.336 0.000 2.069 30 F HA -0.269 4.258 4.527 0.000 0.000 0.298 30 F C 2.130 177.989 175.800 0.099 0.000 1.113 30 F CA 2.626 60.744 58.000 0.197 0.000 1.214 30 F CB -0.869 38.204 39.000 0.122 0.000 0.978 30 F HN -0.274 nan 8.300 nan 0.000 0.474 31 D N -0.871 119.600 120.400 0.118 0.000 2.133 31 D HA -0.259 4.381 4.640 0.000 0.000 0.195 31 D C 2.332 178.560 176.300 -0.119 0.000 0.997 31 D CA 1.719 55.700 54.000 -0.033 0.000 0.840 31 D CB -0.818 40.032 40.800 0.084 0.000 0.947 31 D HN 0.510 nan 8.370 nan 0.000 0.452 32 H N 0.430 119.412 119.070 -0.147 0.000 2.321 32 H HA -0.113 4.443 4.556 0.000 0.000 0.300 32 H C 1.890 177.050 175.328 -0.280 0.000 1.087 32 H CA 2.345 58.263 56.048 -0.217 0.000 1.319 32 H CB 0.147 29.739 29.762 -0.282 0.000 1.379 32 H HN 0.231 nan 8.280 nan 0.000 0.501 33 T N -1.956 112.372 114.554 -0.376 0.000 2.915 33 T HA -0.054 4.296 4.350 0.000 0.000 0.269 33 T C 2.312 176.720 174.700 -0.487 0.000 1.071 33 T CA 1.184 63.008 62.100 -0.459 0.000 1.132 33 T CB -0.455 68.228 68.868 -0.307 0.000 0.878 33 T HN 0.147 nan 8.240 nan 0.000 0.479 34 S N 1.312 116.697 115.700 -0.524 0.000 2.382 34 S HA 0.066 4.536 4.470 0.000 0.000 0.228 34 S C 2.379 176.778 174.600 -0.335 0.000 1.027 34 S CA 1.108 59.025 58.200 -0.471 0.000 0.991 34 S CB -1.048 61.844 63.200 -0.514 0.000 0.823 34 S HN 0.786 nan 8.310 nan 0.000 0.469 35 G N 1.211 109.806 108.800 -0.342 0.000 2.421 35 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 35 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 35 G C 1.460 176.183 174.900 -0.295 0.000 1.171 35 G CA 1.020 45.949 45.100 -0.285 0.000 0.775 35 G HN 0.421 nan 8.290 nan 0.000 0.543 36 V N 0.937 120.606 119.914 -0.410 0.000 2.332 36 V HA -0.143 3.977 4.120 0.000 0.000 0.248 36 V C 2.916 178.874 176.094 -0.226 0.000 1.055 36 V CA 1.503 63.607 62.300 -0.327 0.000 1.038 36 V CB -0.404 31.185 31.823 -0.388 0.000 0.651 36 V HN 0.338 nan 8.190 nan 0.000 0.450 37 L N -0.408 120.671 121.223 -0.240 0.000 2.093 37 L HA -0.157 4.183 4.340 0.000 0.000 0.208 37 L C 2.534 179.335 176.870 -0.115 0.000 1.085 37 L CA 1.514 56.257 54.840 -0.161 0.000 0.755 37 L CB -0.583 41.374 42.059 -0.169 0.000 0.904 37 L HN 0.387 nan 8.230 nan 0.000 0.435 38 E N -0.256 119.865 120.200 -0.133 0.000 2.204 38 E HA -0.163 4.188 4.350 0.000 0.000 0.194 38 E C 2.026 178.580 176.600 -0.077 0.000 0.989 38 E CA 1.314 57.656 56.400 -0.096 0.000 0.824 38 E CB -0.060 29.578 29.700 -0.103 0.000 0.756 38 E HN 0.479 nan 8.360 nan 0.000 0.477 39 S N 0.271 115.917 115.700 -0.090 0.000 2.603 39 S HA 0.053 4.524 4.470 0.000 0.000 0.220 39 S C 0.792 175.362 174.600 -0.049 0.000 0.967 39 S CA -0.402 57.756 58.200 -0.069 0.000 0.920 39 S CB -0.064 63.088 63.200 -0.081 0.000 0.773 39 S HN -0.108 nan 8.310 nan 0.000 0.529 40 V N 2.510 122.398 119.914 -0.044 0.000 2.775 40 V HA 0.118 4.238 4.120 0.000 0.000 0.299 40 V C 1.322 177.412 176.094 -0.007 0.000 1.062 40 V CA -0.190 62.098 62.300 -0.021 0.000 1.063 40 V CB 0.843 32.657 31.823 -0.015 0.000 0.994 40 V HN 0.488 nan 8.190 nan 0.000 0.483 41 E N 1.403 121.608 120.200 0.008 0.000 2.526 41 E HA -0.087 4.263 4.350 0.000 0.000 0.205 41 E C -0.472 176.142 176.600 0.023 0.000 1.104 41 E CA 0.410 56.821 56.400 0.018 0.000 0.899 41 E CB -0.326 29.395 29.700 0.034 0.000 0.838 41 E HN 0.895 nan 8.360 nan 0.000 0.564 42 D N -1.800 118.611 120.400 0.018 0.000 10.484 42 D HA -0.138 4.502 4.640 0.000 0.000 0.318 42 D C 0.732 177.056 176.300 0.040 0.000 3.002 42 D CA 1.059 55.072 54.000 0.021 0.000 2.679 42 D CB -0.581 40.228 40.800 0.015 0.000 1.149 42 D HN 0.257 nan 8.370 nan 0.000 0.891 43 G N 1.066 109.888 108.800 0.037 0.000 2.212 43 G HA2 -0.332 3.628 3.960 0.000 0.000 0.266 43 G HA3 -0.332 3.628 3.960 0.000 0.000 0.266 43 G C 0.526 175.467 174.900 0.069 0.000 0.978 43 G CA 0.686 45.821 45.100 0.058 0.000 0.632 43 G HN 0.796 nan 8.290 nan 0.000 0.537 44 T N 3.259 117.839 114.554 0.043 0.000 2.794 44 T HA 0.482 4.832 4.350 0.000 0.000 0.296 44 T C -2.149 172.485 174.700 -0.110 0.000 0.949 44 T CA -0.578 61.521 62.100 -0.001 0.000 1.101 44 T CB 1.664 70.552 68.868 0.033 0.000 0.905 44 T HN 0.077 nan 8.240 nan 0.000 0.516 45 P HA 0.087 nan 4.420 nan 0.000 0.267 45 P C 0.699 177.943 177.300 -0.094 0.000 1.205 45 P CA -0.162 62.784 63.100 -0.257 0.000 0.765 45 P CB 0.556 31.978 31.700 -0.463 0.000 0.828 46 V N 1.901 121.817 119.914 0.004 0.000 3.539 46 V HA 0.369 4.489 4.120 0.000 0.000 0.262 46 V C 0.227 176.428 176.094 0.179 0.000 1.381 46 V CA 0.459 62.838 62.300 0.132 0.000 1.060 46 V CB 0.054 31.999 31.823 0.204 0.000 0.842 46 V HN 0.321 nan 8.190 nan 0.000 0.445 47 L N 1.405 122.645 121.223 0.028 0.000 2.464 47 L HA 0.888 5.228 4.340 0.000 0.000 0.266 47 L C -1.103 175.713 176.870 -0.090 0.000 0.965 47 L CA -0.300 54.439 54.840 -0.168 0.000 0.833 47 L CB 2.045 43.866 42.059 -0.396 0.000 1.296 47 L HN 0.305 nan 8.230 nan 0.000 0.405 48 A N 5.737 128.461 122.820 -0.161 0.000 2.356 48 A HA 0.781 5.101 4.320 0.000 0.000 0.310 48 A C -1.468 176.061 177.584 -0.091 0.000 1.075 48 A CA -0.466 51.515 52.037 -0.093 0.000 0.746 48 A CB 1.694 20.617 19.000 -0.129 0.000 1.221 48 A HN 0.708 nan 8.150 nan 0.000 0.443 49 I N 1.559 122.119 120.570 -0.016 0.000 2.769 49 I HA 0.669 4.839 4.170 0.000 0.000 0.298 49 I C 0.420 176.567 176.117 0.049 0.000 1.128 49 I CA -0.683 60.604 61.300 -0.022 0.000 1.031 49 I CB 2.067 40.022 38.000 -0.076 0.000 1.235 49 I HN 0.770 nan 8.210 nan 0.000 0.423 50 G N 5.845 114.690 108.800 0.076 0.000 2.403 50 G HA2 0.487 4.447 3.960 0.000 0.000 0.259 50 G HA3 0.487 4.447 3.960 0.000 0.000 0.259 50 G C -0.243 174.801 174.900 0.240 0.000 1.244 50 G CA -0.312 44.877 45.100 0.148 0.000 0.849 50 G HN 0.621 nan 8.290 nan 0.000 0.532 51 V N 0.708 120.781 119.914 0.264 0.000 3.234 51 V HA 0.480 4.600 4.120 0.000 0.000 0.317 51 V C 1.491 177.793 176.094 0.346 0.000 1.081 51 V CA -0.373 62.142 62.300 0.359 0.000 1.037 51 V CB 1.422 33.432 31.823 0.313 0.000 1.148 51 V HN 0.851 nan 8.190 nan 0.000 0.453 52 E N 1.043 121.465 120.200 0.370 0.000 2.108 52 E HA -0.278 4.072 4.350 0.000 0.000 0.203 52 E C 2.090 178.698 176.600 0.012 0.000 1.022 52 E CA 2.526 58.958 56.400 0.053 0.000 0.823 52 E CB -0.189 29.567 29.700 0.095 0.000 0.744 52 E HN 1.033 nan 8.360 nan 0.000 0.456 53 S N -1.732 114.003 115.700 0.059 0.000 2.447 53 S HA -0.012 4.459 4.470 0.000 0.000 0.233 53 S C 1.635 176.245 174.600 0.017 0.000 1.006 53 S CA 1.140 59.349 58.200 0.015 0.000 0.957 53 S CB 0.323 63.515 63.200 -0.013 0.000 0.773 53 S HN 0.577 nan 8.310 nan 0.000 0.507 54 G N 0.330 109.164 108.800 0.057 0.000 2.284 54 G HA2 -0.145 3.815 3.960 0.000 0.000 0.201 54 G HA3 -0.145 3.815 3.960 0.000 0.000 0.201 54 G C -0.268 174.678 174.900 0.076 0.000 0.998 54 G CA 0.009 45.148 45.100 0.065 0.000 0.651 54 G HN 0.514 nan 8.290 nan 0.000 0.489 55 D N 0.839 121.280 120.400 0.069 0.000 2.384 55 D HA 0.662 5.302 4.640 0.000 0.000 0.244 55 D C 0.676 177.088 176.300 0.187 0.000 1.251 55 D CA 1.021 55.078 54.000 0.096 0.000 0.961 55 D CB 1.180 41.980 40.800 0.000 0.000 1.116 55 D HN 0.872 nan 8.370 nan 0.000 0.484 56 A N 0.148 123.103 122.820 0.226 0.000 2.435 56 A HA 0.673 4.993 4.320 0.000 0.000 0.304 56 A C -0.391 177.263 177.584 0.116 0.000 1.064 56 A CA -0.768 51.364 52.037 0.159 0.000 0.727 56 A CB 0.869 19.917 19.000 0.080 0.000 1.284 56 A HN 0.507 nan 8.150 nan 0.000 0.415 57 I N -0.498 120.069 120.570 -0.006 0.000 2.607 57 I HA 0.870 5.040 4.170 0.000 0.000 0.305 57 I C -0.870 175.100 176.117 -0.245 0.000 0.995 57 I CA -1.059 60.102 61.300 -0.230 0.000 1.148 57 I CB 1.808 39.617 38.000 -0.317 0.000 1.323 57 I HN 0.254 nan 8.210 nan 0.000 0.461 58 V N 3.902 123.560 119.914 -0.426 0.000 2.769 58 V HA 0.562 4.682 4.120 0.000 0.000 0.312 58 V C -0.691 175.060 176.094 -0.571 0.000 1.061 58 V CA -0.393 61.706 62.300 -0.334 0.000 0.931 58 V CB 1.738 33.413 31.823 -0.247 0.000 1.010 58 V HN 0.592 nan 8.190 nan 0.000 0.433 59 F N 1.283 121.142 119.950 -0.153 0.000 2.593 59 F HA 0.644 5.171 4.527 0.000 0.000 0.320 59 F C 0.082 175.824 175.800 -0.097 0.000 1.060 59 F CA -0.987 56.941 58.000 -0.120 0.000 0.940 59 F CB 1.587 40.518 39.000 -0.114 0.000 1.268 59 F HN 0.688 nan 8.300 nan 0.000 0.475 60 D N -0.664 119.809 120.400 0.123 0.000 2.487 60 D HA 0.241 4.881 4.640 0.000 0.000 0.262 60 D C 0.637 176.990 176.300 0.088 0.000 1.130 60 D CA -0.811 53.224 54.000 0.060 0.000 1.038 60 D CB 0.564 41.378 40.800 0.024 0.000 1.142 60 D HN 0.610 nan 8.370 nan 0.000 0.575 61 K N -0.556 119.877 120.400 0.056 0.000 2.360 61 K HA -0.165 4.155 4.320 0.000 0.000 0.201 61 K C 0.196 176.814 176.600 0.030 0.000 1.046 61 K CA 1.235 57.550 56.287 0.046 0.000 0.940 61 K CB -0.646 31.861 32.500 0.011 0.000 0.748 61 K HN 0.383 nan 8.250 nan 0.000 0.465 62 N N 0.507 119.228 118.700 0.035 0.000 2.279 62 N HA 0.226 4.966 4.740 0.000 0.000 0.226 62 N C -0.498 175.036 175.510 0.040 0.000 1.126 62 N CA 0.236 53.300 53.050 0.023 0.000 0.846 62 N CB 0.900 39.397 38.487 0.018 0.000 1.050 62 N HN 0.341 nan 8.380 nan 0.000 0.502 63 A N 0.699 123.558 122.820 0.064 0.000 2.860 63 A HA -0.279 4.042 4.320 0.000 0.000 0.267 63 A C 0.327 178.045 177.584 0.224 0.000 1.421 63 A CA 0.900 52.982 52.037 0.076 0.000 0.831 63 A CB -1.899 17.081 19.000 -0.033 0.000 1.041 63 A HN 0.577 nan 8.150 nan 0.000 0.623 64 Q N -0.621 119.295 119.800 0.192 0.000 2.271 64 Q HA 0.511 4.851 4.340 0.000 0.000 0.258 64 Q C 0.294 176.333 176.000 0.066 0.000 0.936 64 Q CA -0.845 55.034 55.803 0.127 0.000 0.909 64 Q CB 0.781 29.547 28.738 0.046 0.000 1.253 64 Q HN 0.568 nan 8.270 nan 0.000 0.440 65 R N 3.873 124.321 120.500 -0.087 0.000 2.491 65 R HA 0.218 4.559 4.340 0.000 0.000 0.283 65 R C -0.693 175.433 176.300 -0.291 0.000 1.072 65 R CA -0.010 55.825 56.100 -0.442 0.000 1.048 65 R CB 0.418 30.412 30.300 -0.511 0.000 0.983 65 R HN 0.603 nan 8.270 nan 0.000 0.450 66 I N 5.446 125.816 120.570 -0.333 0.000 2.315 66 I HA 0.038 4.208 4.170 0.000 0.000 0.291 66 I C 0.952 176.948 176.117 -0.202 0.000 1.006 66 I CA -0.254 60.926 61.300 -0.201 0.000 1.265 66 I CB 1.819 39.712 38.000 -0.178 0.000 1.387 66 I HN 0.562 nan 8.210 nan 0.000 0.475 67 V N 6.578 126.413 119.914 -0.132 0.000 2.825 67 V HA 0.370 4.490 4.120 0.000 0.000 0.246 67 V C 0.729 176.795 176.094 -0.046 0.000 1.068 67 V CA 0.899 63.128 62.300 -0.118 0.000 1.088 67 V CB 0.552 32.318 31.823 -0.095 0.000 0.733 67 V HN 0.764 nan 8.190 nan 0.000 0.468 68 A N -0.557 122.264 122.820 0.002 0.000 2.427 68 A HA 0.729 5.049 4.320 0.000 0.000 0.298 68 A C -1.761 175.904 177.584 0.134 0.000 1.036 68 A CA -0.428 51.638 52.037 0.048 0.000 0.701 68 A CB 1.334 20.348 19.000 0.023 0.000 1.250 68 A HN 0.548 nan 8.150 nan 0.000 0.412 69 Y N 1.838 122.121 120.300 -0.029 0.000 2.287 69 Y HA 0.379 4.929 4.550 0.000 0.000 0.321 69 Y C -0.481 175.412 175.900 -0.013 0.000 1.173 69 Y CA -0.435 57.651 58.100 -0.023 0.000 1.124 69 Y CB 1.305 39.747 38.460 -0.030 0.000 1.201 69 Y HN 0.708 nan 8.280 nan 0.000 0.421 70 K N 4.098 124.319 120.400 -0.298 0.000 2.382 70 K HA 0.021 4.341 4.320 0.000 0.000 0.275 70 K C -0.024 176.447 176.600 -0.215 0.000 1.009 70 K CA -0.164 55.997 56.287 -0.210 0.000 0.970 70 K CB 0.616 32.995 32.500 -0.202 0.000 0.934 70 K HN 0.749 nan 8.250 nan 0.000 0.479 71 E N 2.875 123.045 120.200 -0.050 0.000 2.708 71 E HA -0.186 4.164 4.350 0.000 0.000 0.260 71 E C -0.815 175.776 176.600 -0.015 0.000 0.937 71 E CA 0.891 57.298 56.400 0.013 0.000 0.953 71 E CB 0.461 30.171 29.700 0.017 0.000 0.915 71 E HN 0.360 nan 8.360 nan 0.000 0.487 72 K N 2.758 123.200 120.400 0.070 0.000 2.535 72 K HA 0.303 4.623 4.320 0.000 0.000 0.251 72 K C -1.634 175.024 176.600 0.097 0.000 0.942 72 K CA -0.638 55.690 56.287 0.068 0.000 0.798 72 K CB 1.713 34.271 32.500 0.098 0.000 1.267 72 K HN 0.449 nan 8.250 nan 0.000 0.434 73 S N 1.349 117.087 115.700 0.064 0.000 2.621 73 S HA 0.698 5.168 4.470 0.000 0.000 0.302 73 S C -1.200 173.435 174.600 0.057 0.000 1.093 73 S CA -0.735 57.502 58.200 0.062 0.000 1.017 73 S CB 1.919 65.145 63.200 0.045 0.000 1.077 73 S HN 0.352 nan 8.310 nan 0.000 0.517 74 V N 1.791 121.739 119.914 0.057 0.000 2.711 74 V HA 0.433 4.553 4.120 0.000 0.000 0.304 74 V C -0.608 175.510 176.094 0.041 0.000 1.097 74 V CA -0.798 61.531 62.300 0.049 0.000 0.906 74 V CB 1.986 33.844 31.823 0.059 0.000 1.015 74 V HN 0.791 nan 8.190 nan 0.000 0.427 75 K N 3.029 123.447 120.400 0.030 0.000 2.213 75 K HA 0.824 5.144 4.320 0.000 0.000 0.270 75 K C 0.037 176.648 176.600 0.017 0.000 1.002 75 K CA -0.179 56.121 56.287 0.021 0.000 0.868 75 K CB 1.624 34.133 32.500 0.015 0.000 1.093 75 K HN 0.911 nan 8.250 nan 0.000 0.454 76 A N 2.727 125.554 122.820 0.012 0.000 2.239 76 A HA 0.183 4.503 4.320 0.000 0.000 0.303 76 A C 0.840 178.420 177.584 -0.006 0.000 1.114 76 A CA -0.266 51.774 52.037 0.005 0.000 0.871 76 A CB 0.346 19.345 19.000 -0.001 0.000 1.201 76 A HN 0.974 nan 8.150 nan 0.000 0.506 77 E N -0.691 119.503 120.200 -0.011 0.000 2.204 77 E HA -0.208 4.142 4.350 0.000 0.000 0.194 77 E C 0.620 177.201 176.600 -0.032 0.000 0.989 77 E CA 1.304 57.695 56.400 -0.016 0.000 0.824 77 E CB -0.176 29.517 29.700 -0.011 0.000 0.756 77 E HN 0.601 nan 8.360 nan 0.000 0.477 78 D N 0.467 120.837 120.400 -0.051 0.000 2.309 78 D HA -0.107 4.533 4.640 0.000 0.000 0.212 78 D C 1.521 177.795 176.300 -0.043 0.000 0.968 78 D CA 1.640 55.598 54.000 -0.070 0.000 0.882 78 D CB -0.146 40.597 40.800 -0.096 0.000 0.918 78 D HN 0.447 nan 8.370 nan 0.000 0.503 79 G N -0.525 108.259 108.800 -0.026 0.000 2.241 79 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 79 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 79 G C 0.469 175.363 174.900 -0.010 0.000 0.998 79 G CA 0.739 45.830 45.100 -0.015 0.000 0.621 79 G HN 0.705 nan 8.290 nan 0.000 0.519 80 S N -0.222 115.468 115.700 -0.015 0.000 2.593 80 S HA 0.686 5.156 4.470 0.000 0.000 0.269 80 S C 0.275 174.879 174.600 0.007 0.000 1.334 80 S CA 0.121 58.317 58.200 -0.007 0.000 1.015 80 S CB 2.123 65.313 63.200 -0.016 0.000 0.912 80 S HN 1.925 nan 8.310 nan 0.000 0.541 81 V N -0.716 119.209 119.914 0.018 0.000 2.735 81 V HA 0.886 5.006 4.120 0.000 0.000 0.310 81 V C -0.261 175.863 176.094 0.050 0.000 1.061 81 V CA -0.608 61.712 62.300 0.032 0.000 0.913 81 V CB 1.411 33.252 31.823 0.030 0.000 1.005 81 V HN 1.197 nan 8.190 nan 0.000 0.428 82 S N 3.203 118.944 115.700 0.069 0.000 2.501 82 S HA 0.921 5.391 4.470 0.000 0.000 0.301 82 S C -0.631 174.026 174.600 0.095 0.000 1.096 82 S CA -0.695 57.567 58.200 0.103 0.000 1.063 82 S CB 1.634 64.918 63.200 0.141 0.000 1.042 82 S HN 1.288 nan 8.310 nan 0.000 0.494 83 V N 2.011 121.986 119.914 0.100 0.000 2.789 83 V HA 0.677 4.797 4.120 0.000 0.000 0.311 83 V C -0.780 175.367 176.094 0.087 0.000 1.073 83 V CA -0.708 61.646 62.300 0.090 0.000 0.921 83 V CB 1.864 33.733 31.823 0.076 0.000 1.009 83 V HN 0.876 nan 8.190 nan 0.000 0.426 84 V N 3.641 123.621 119.914 0.109 0.000 2.709 84 V HA 0.654 4.774 4.120 0.000 0.000 0.308 84 V C -0.638 175.572 176.094 0.194 0.000 1.062 84 V CA -0.433 61.921 62.300 0.091 0.000 0.901 84 V CB 1.775 33.604 31.823 0.010 0.000 1.003 84 V HN 0.960 nan 8.190 nan 0.000 0.425 85 Q N 3.032 122.919 119.800 0.145 0.000 2.280 85 Q HA 0.625 4.965 4.340 0.000 0.000 0.259 85 Q C -2.312 173.765 176.000 0.127 0.000 0.964 85 Q CA -0.344 55.573 55.803 0.189 0.000 0.844 85 Q CB 2.593 31.399 28.738 0.114 0.000 1.334 85 Q HN 0.583 nan 8.270 nan 0.000 0.423 86 V N 3.279 123.289 119.914 0.160 0.000 2.459 86 V HA 0.557 4.677 4.120 0.000 0.000 0.295 86 V C -0.619 175.524 176.094 0.082 0.000 1.029 86 V CA -0.540 61.808 62.300 0.080 0.000 0.874 86 V CB 1.708 33.545 31.823 0.023 0.000 0.985 86 V HN 0.781 nan 8.190 nan 0.000 0.438 87 E N 3.884 124.128 120.200 0.074 0.000 2.263 87 E HA 0.383 4.734 4.350 0.000 0.000 0.268 87 E C -0.021 176.637 176.600 0.096 0.000 0.884 87 E CA -0.580 55.863 56.400 0.072 0.000 0.766 87 E CB 1.086 30.828 29.700 0.068 0.000 1.196 87 E HN 0.738 nan 8.360 nan 0.000 0.416 88 N N 3.329 122.070 118.700 0.069 0.000 2.735 88 N HA -0.243 4.497 4.740 0.000 0.000 0.248 88 N C 0.487 176.052 175.510 0.091 0.000 1.083 88 N CA 2.076 55.180 53.050 0.090 0.000 0.703 88 N CB -1.129 37.436 38.487 0.130 0.000 1.005 88 N HN 0.947 nan 8.380 nan 0.000 0.550 89 G N -2.908 105.860 108.800 -0.054 0.000 2.176 89 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 89 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 89 G C 0.009 174.542 174.900 -0.612 0.000 0.979 89 G CA 0.415 45.324 45.100 -0.319 0.000 0.641 89 G HN 0.436 nan 8.290 nan 0.000 0.530 90 F N -0.285 119.637 119.950 -0.046 0.000 2.576 90 F HA 0.679 5.207 4.527 0.000 0.000 0.313 90 F C 0.543 176.323 175.800 -0.034 0.000 1.078 90 F CA -1.083 56.891 58.000 -0.043 0.000 0.921 90 F CB 1.732 40.719 39.000 -0.021 0.000 1.232 90 F HN 0.081 nan 8.300 nan 0.000 0.459 91 M N 2.887 122.569 119.600 0.137 0.000 2.269 91 M HA 0.078 4.558 4.480 0.000 0.000 0.350 91 M C 0.276 176.631 176.300 0.092 0.000 1.429 91 M CA 0.329 55.670 55.300 0.069 0.000 1.063 91 M CB 0.751 33.369 32.600 0.031 0.000 1.841 91 M HN 0.697 nan 8.290 nan 0.000 0.455 92 K N 2.599 123.043 120.400 0.074 0.000 2.335 92 K HA 0.247 4.567 4.320 0.000 0.000 0.195 92 K C -0.418 176.215 176.600 0.056 0.000 1.058 92 K CA 0.914 57.241 56.287 0.066 0.000 0.988 92 K CB 0.754 33.293 32.500 0.065 0.000 0.880 92 K HN 0.737 nan 8.250 nan 0.000 0.513 93 Q N -1.139 118.695 119.800 0.056 0.000 2.309 93 Q HA 0.563 4.903 4.340 0.000 0.000 0.273 93 Q C -0.748 175.278 176.000 0.043 0.000 1.040 93 Q CA -0.571 55.265 55.803 0.056 0.000 0.834 93 Q CB 2.495 31.270 28.738 0.062 0.000 1.345 93 Q HN 0.248 nan 8.270 nan 0.000 0.414 94 G N 1.299 110.130 108.800 0.053 0.000 2.302 94 G HA2 0.031 3.991 3.960 0.000 0.000 0.276 94 G HA3 0.031 3.991 3.960 0.000 0.000 0.276 94 G C -1.707 173.235 174.900 0.071 0.000 1.316 94 G CA -0.650 44.464 45.100 0.024 0.000 0.988 94 G HN 0.811 nan 8.290 nan 0.000 0.479 95 H N -0.668 118.422 119.070 0.034 0.000 2.949 95 H HA 0.726 5.282 4.556 0.000 0.000 0.356 95 H C -0.357 174.985 175.328 0.023 0.000 1.212 95 H CA -0.921 55.148 56.048 0.035 0.000 1.136 95 H CB 1.150 30.937 29.762 0.042 0.000 1.869 95 H HN 0.694 nan 8.280 nan 0.000 0.556 96 R N 0.122 120.714 120.500 0.153 0.000 2.582 96 R HA 0.451 4.791 4.340 0.000 0.000 0.271 96 R C 0.351 176.729 176.300 0.130 0.000 1.078 96 R CA 0.650 56.789 56.100 0.065 0.000 1.127 96 R CB 0.740 31.081 30.300 0.067 0.000 1.038 96 R HN 1.008 nan 8.270 nan 0.000 0.500 97 G N 1.300 110.080 108.800 -0.033 0.000 2.466 97 G HA2 -0.204 3.756 3.960 0.000 0.000 0.316 97 G HA3 -0.204 3.756 3.960 0.000 0.000 0.316 97 G C -1.452 173.366 174.900 -0.136 0.000 1.270 97 G CA -0.895 44.166 45.100 -0.065 0.000 0.982 97 G HN 0.578 nan 8.290 nan 0.000 0.506 98 W N 0.382 121.745 121.300 0.105 0.000 2.253 98 W HA 0.532 5.192 4.660 0.000 0.000 0.322 98 W C 1.552 178.119 176.519 0.079 0.000 1.342 98 W CA -0.455 56.933 57.345 0.072 0.000 1.218 98 W CB 0.508 30.019 29.460 0.085 0.000 1.205 98 W HN 0.403 nan 8.180 nan 0.000 0.551 99 L N 3.861 125.217 121.223 0.222 0.000 2.592 99 L HA 0.197 4.537 4.340 0.000 0.000 0.227 99 L C 0.095 177.049 176.870 0.139 0.000 1.127 99 L CA 0.045 54.932 54.840 0.079 0.000 0.884 99 L CB -0.483 41.539 42.059 -0.061 0.000 1.065 99 L HN 0.158 nan 8.230 nan 0.000 0.457 100 V N -0.841 119.194 119.914 0.202 0.000 2.876 100 V HA 0.220 4.340 4.120 0.000 0.000 0.312 100 V C -0.901 175.256 176.094 0.106 0.000 1.085 100 V CA -0.863 61.509 62.300 0.121 0.000 0.945 100 V CB 2.810 34.677 31.823 0.073 0.000 1.017 100 V HN -0.060 nan 8.190 nan 0.000 0.428 101 D N 2.845 123.283 120.400 0.063 0.000 2.339 101 D HA 0.276 4.916 4.640 0.000 0.000 0.256 101 D C 0.591 176.876 176.300 -0.026 0.000 1.214 101 D CA 0.335 54.363 54.000 0.047 0.000 0.877 101 D CB 0.915 41.746 40.800 0.052 0.000 1.111 101 D HN 0.425 nan 8.370 nan 0.000 0.478 102 L N 2.508 123.699 121.223 -0.054 0.000 2.575 102 L HA 0.087 4.427 4.340 0.000 0.000 0.228 102 L C 2.054 178.893 176.870 -0.053 0.000 1.075 102 L CA 0.470 55.230 54.840 -0.133 0.000 0.867 102 L CB 0.065 41.950 42.059 -0.289 0.000 1.097 102 L HN 0.480 nan 8.230 nan 0.000 0.485 103 T N -3.565 111.010 114.554 0.035 0.000 3.014 103 T HA 0.376 4.726 4.350 0.000 0.000 0.250 103 T C 1.303 176.019 174.700 0.027 0.000 1.060 103 T CA 0.451 62.596 62.100 0.076 0.000 1.040 103 T CB 0.527 69.541 68.868 0.242 0.000 0.971 103 T HN 0.365 nan 8.240 nan 0.000 0.497 104 G N 3.085 111.912 108.800 0.045 0.000 2.574 104 G HA2 -0.352 3.608 3.960 0.000 0.000 0.286 104 G HA3 -0.352 3.608 3.960 0.000 0.000 0.286 104 G C 0.485 175.449 174.900 0.106 0.000 1.212 104 G CA 0.387 45.517 45.100 0.051 0.000 0.979 104 G HN 0.819 nan 8.290 nan 0.000 0.557 105 E N -0.087 120.162 120.200 0.081 0.000 2.463 105 E HA 0.372 4.722 4.350 0.000 0.000 0.193 105 E C 1.123 177.704 176.600 -0.032 0.000 1.041 105 E CA -0.318 56.115 56.400 0.055 0.000 0.879 105 E CB 0.271 30.026 29.700 0.091 0.000 0.997 105 E HN 0.415 nan 8.360 nan 0.000 0.478 106 L N 3.212 124.454 121.223 0.032 0.000 2.389 106 L HA 0.219 4.559 4.340 0.000 0.000 0.265 106 L C -0.313 176.663 176.870 0.177 0.000 1.167 106 L CA -0.631 54.261 54.840 0.087 0.000 1.045 106 L CB 0.575 42.684 42.059 0.084 0.000 1.351 106 L HN 0.124 nan 8.230 nan 0.000 0.419 107 V N -0.213 119.754 119.914 0.087 0.000 2.994 107 V HA 0.884 5.004 4.120 0.000 0.000 0.318 107 V C 0.806 176.946 176.094 0.076 0.000 1.085 107 V CA 0.049 62.416 62.300 0.111 0.000 0.998 107 V CB 1.443 33.317 31.823 0.085 0.000 1.063 107 V HN 0.735 nan 8.190 nan 0.000 0.447 108 G N 0.458 109.298 108.800 0.065 0.000 2.160 108 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 108 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 108 G C 0.093 174.982 174.900 -0.019 0.000 1.022 108 G CA 0.103 45.218 45.100 0.024 0.000 0.741 108 G HN 1.143 nan 8.290 nan 0.000 0.508 109 C N -0.198 119.070 119.300 -0.053 0.000 2.345 109 C HA 0.837 5.297 4.460 0.000 0.000 0.370 109 C C 0.965 175.817 174.990 -0.231 0.000 1.209 109 C CA -0.205 58.728 59.018 -0.143 0.000 2.133 109 C CB 1.933 29.542 27.740 -0.217 0.000 2.293 109 C HN 0.509 nan 8.230 nan 0.000 0.544 110 S N 1.675 117.239 115.700 -0.227 0.000 2.060 110 S HA 0.270 4.740 4.470 0.000 0.000 0.156 110 S C -2.747 171.758 174.600 -0.159 0.000 1.690 110 S CA -0.421 57.659 58.200 -0.201 0.000 1.238 110 S CB 0.091 63.175 63.200 -0.193 0.000 1.150 110 S HN 0.580 nan 8.310 nan 0.000 0.437 111 P HA -0.060 nan 4.420 nan 0.000 0.260 111 P C 0.194 177.429 177.300 -0.107 0.000 1.172 111 P CA 0.124 62.992 63.100 -0.386 0.000 0.760 111 P CB 0.358 31.478 31.700 -0.967 0.000 0.773 112 V N 5.685 125.569 119.914 -0.051 0.000 2.540 112 V HA -0.053 4.067 4.120 0.000 0.000 0.297 112 V C 1.179 177.267 176.094 -0.011 0.000 1.024 112 V CA 0.697 62.944 62.300 -0.088 0.000 1.105 112 V CB 0.842 32.501 31.823 -0.272 0.000 0.938 112 V HN 0.419 nan 8.190 nan 0.000 0.482 113 V N 6.191 126.116 119.914 0.019 0.000 3.431 113 V HA 0.679 4.799 4.120 0.000 0.000 0.253 113 V C 0.709 176.812 176.094 0.015 0.000 1.184 113 V CA 1.174 63.486 62.300 0.020 0.000 1.104 113 V CB 0.238 32.063 31.823 0.002 0.000 0.799 113 V HN 1.375 nan 8.190 nan 0.000 0.462 114 A N -0.401 122.446 122.820 0.045 0.000 2.490 114 A HA 0.667 4.987 4.320 0.000 0.000 0.292 114 A C -1.196 176.466 177.584 0.131 0.000 1.047 114 A CA -0.333 51.738 52.037 0.056 0.000 0.632 114 A CB 1.047 20.053 19.000 0.011 0.000 1.323 114 A HN 0.228 nan 8.150 nan 0.000 0.448 115 E N -0.297 119.989 120.200 0.144 0.000 2.292 115 E HA 0.703 5.053 4.350 0.000 0.000 0.272 115 E C -2.097 174.676 176.600 0.288 0.000 0.881 115 E CA -0.437 56.081 56.400 0.197 0.000 0.754 115 E CB 1.714 31.455 29.700 0.068 0.000 1.201 115 E HN 1.020 nan 8.360 nan 0.000 0.425 116 F N 2.328 122.376 119.950 0.163 0.000 2.650 116 F HA 0.456 4.983 4.527 0.000 0.000 0.310 116 F C 0.460 176.346 175.800 0.144 0.000 1.112 116 F CA 0.318 58.380 58.000 0.104 0.000 0.986 116 F CB 1.934 40.945 39.000 0.017 0.000 1.285 116 F HN 0.615 nan 8.300 nan 0.000 0.440 117 G N 2.631 110.951 108.800 -0.801 0.000 2.269 117 G HA2 0.116 4.076 3.960 0.000 0.000 0.277 117 G HA3 0.116 4.076 3.960 0.000 0.000 0.277 117 G C 1.180 175.892 174.900 -0.313 0.000 1.008 117 G CA 1.204 45.965 45.100 -0.565 0.000 0.774 117 G HN 2.423 nan 8.290 nan 0.000 0.511 118 G N -2.059 106.577 108.800 -0.272 0.000 2.157 118 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 118 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 118 G C 0.048 174.642 174.900 -0.510 0.000 0.979 118 G CA 0.710 45.595 45.100 -0.358 0.000 0.650 118 G HN 1.320 nan 8.290 nan 0.000 0.529 119 H N -0.290 118.713 119.070 -0.112 0.000 2.690 119 H HA 0.510 5.066 4.556 0.000 0.000 0.368 119 H C 0.277 175.528 175.328 -0.128 0.000 1.150 119 H CA -0.657 55.248 56.048 -0.238 0.000 1.174 119 H CB 1.295 30.689 29.762 -0.613 0.000 1.684 119 H HN 0.217 nan 8.280 nan 0.000 0.538 120 R N 1.840 122.289 120.500 -0.085 0.000 2.349 120 R HA 0.318 4.659 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 -0.439 55.579 56.100 -0.136 0.000 0.958 120 R CB 0.907 30.922 30.300 -0.475 0.000 1.047 120 R HN 0.468 nan 8.270 nan 0.000 0.468 121 Y N 0.239 120.573 120.300 0.057 0.000 2.429 121 Y HA 0.454 5.004 4.550 0.000 0.000 0.342 121 Y C 0.364 176.354 175.900 0.150 0.000 1.004 121 Y CA -0.761 57.426 58.100 0.146 0.000 1.075 121 Y CB 2.043 40.554 38.460 0.084 0.000 1.214 121 Y HN 0.625 nan 8.280 nan 0.000 0.455 122 A N 1.640 124.659 122.820 0.331 0.000 2.286 122 A HA 0.616 4.936 4.320 0.000 0.000 0.286 122 A C 0.123 177.764 177.584 0.094 0.000 1.097 122 A CA -0.418 51.753 52.037 0.223 0.000 0.821 122 A CB 0.192 19.263 19.000 0.118 0.000 1.076 122 A HN 0.779 nan 8.150 nan 0.000 0.490 123 S N 0.286 115.995 115.700 0.016 0.000 2.652 123 S HA 0.820 5.290 4.470 0.000 0.000 0.267 123 S C 0.728 175.309 174.600 -0.032 0.000 1.201 123 S CA 0.173 58.361 58.200 -0.021 0.000 0.996 123 S CB 0.630 63.791 63.200 -0.064 0.000 1.054 123 S HN 2.697 nan 8.310 nan 0.000 0.561 124 G N -0.017 108.771 108.800 -0.019 0.000 2.472 124 G HA2 -0.057 3.903 3.960 0.000 0.000 0.205 124 G HA3 -0.057 3.903 3.960 0.000 0.000 0.205 124 G C -0.704 174.193 174.900 -0.005 0.000 1.270 124 G CA -0.203 44.890 45.100 -0.012 0.000 0.974 124 G HN 1.126 nan 8.290 nan 0.000 0.542 125 M N 0.305 119.900 119.600 -0.008 0.000 2.300 125 M HA 0.688 5.168 4.480 0.000 0.000 0.348 125 M C -0.682 175.612 176.300 -0.010 0.000 1.151 125 M CA -0.826 54.469 55.300 -0.008 0.000 1.046 125 M CB 1.732 34.329 32.600 -0.004 0.000 1.647 125 M HN 0.615 nan 8.290 nan 0.000 0.451 126 V N 6.648 126.555 119.914 -0.013 0.000 2.378 126 V HA 0.454 4.574 4.120 0.000 0.000 0.288 126 V C -0.288 175.798 176.094 -0.014 0.000 1.016 126 V CA -0.599 61.694 62.300 -0.013 0.000 0.840 126 V CB 1.463 33.274 31.823 -0.020 0.000 0.994 126 V HN 0.793 nan 8.190 nan 0.000 0.431 127 I N 4.913 125.483 120.570 -0.001 0.000 2.336 127 I HA 0.388 4.558 4.170 0.000 0.000 0.292 127 I C -0.440 175.688 176.117 0.017 0.000 0.991 127 I CA -0.635 60.673 61.300 0.012 0.000 1.227 127 I CB 1.935 39.951 38.000 0.026 0.000 1.366 127 I HN 0.290 nan 8.210 nan 0.000 0.466 128 V N 6.169 126.091 119.914 0.013 0.000 2.328 128 V HA 0.437 4.557 4.120 0.000 0.000 0.278 128 V C 0.147 176.305 176.094 0.107 0.000 1.021 128 V CA -0.023 62.294 62.300 0.029 0.000 0.838 128 V CB 1.208 32.979 31.823 -0.087 0.000 0.999 128 V HN 0.886 nan 8.190 nan 0.000 0.447 129 T N 2.876 117.537 114.554 0.178 0.000 2.587 129 T HA 0.879 5.229 4.350 0.000 0.000 0.282 129 T C -0.293 174.514 174.700 0.180 0.000 1.018 129 T CA 0.286 62.483 62.100 0.163 0.000 1.120 129 T CB 1.603 70.527 68.868 0.093 0.000 1.538 129 T HN 1.648 nan 8.240 nan 0.000 0.480 130 G N 1.053 109.906 108.800 0.088 0.000 2.406 130 G HA2 0.228 4.188 3.960 0.000 0.000 0.680 130 G HA3 0.228 4.188 3.960 0.000 0.000 0.680 130 G C -1.522 173.380 174.900 0.004 0.000 1.338 130 G CA -0.433 44.681 45.100 0.023 0.000 0.941 130 G HN 0.638 nan 8.290 nan 0.000 0.633 131 K N 0.444 120.827 120.400 -0.028 0.000 2.358 131 K HA 0.731 5.051 4.320 0.000 0.000 0.260 131 K C 0.479 177.048 176.600 -0.052 0.000 0.956 131 K CA 0.183 56.456 56.287 -0.024 0.000 0.834 131 K CB 1.270 33.760 32.500 -0.016 0.000 1.102 131 K HN 1.905 nan 8.250 nan 0.000 0.431 132 G N 1.988 110.760 108.800 -0.046 0.000 2.336 132 G HA2 -0.064 3.896 3.960 0.000 0.000 0.286 132 G HA3 -0.064 3.896 3.960 0.000 0.000 0.286 132 G C -0.418 174.458 174.900 -0.040 0.000 1.269 132 G CA -0.644 44.418 45.100 -0.063 0.000 0.873 132 G HN 0.500 nan 8.290 nan 0.000 0.494 133 N N 0.159 118.832 118.700 -0.045 0.000 2.290 133 N HA 0.038 4.778 4.740 0.000 0.000 0.179 133 N C 1.145 176.674 175.510 0.031 0.000 1.016 133 N CA 0.817 53.863 53.050 -0.006 0.000 0.871 133 N CB -0.129 38.356 38.487 -0.004 0.000 0.987 133 N HN 0.372 nan 8.380 nan 0.000 0.431 134 S N 0.686 116.375 115.700 -0.019 0.000 2.546 134 S HA 0.203 4.673 4.470 0.000 0.000 0.290 134 S C 0.811 175.560 174.600 0.247 0.000 1.262 134 S CA -0.417 57.830 58.200 0.079 0.000 1.083 134 S CB 0.476 63.520 63.200 -0.259 0.000 0.859 134 S HN 0.292 nan 8.310 nan 0.000 0.495 135 G N 2.615 111.627 108.800 0.354 0.000 2.380 135 G HA2 0.297 4.257 3.960 0.000 0.000 0.262 135 G HA3 0.297 4.257 3.960 0.000 0.000 0.262 135 G C 0.488 175.606 174.900 0.364 0.000 1.243 135 G CA -0.634 44.653 45.100 0.312 0.000 0.865 135 G HN 0.587 nan 8.290 nan 0.000 0.513 136 K N 1.128 121.690 120.400 0.271 0.000 2.116 136 K HA 0.001 4.321 4.320 0.000 0.000 0.203 136 K C 2.743 179.374 176.600 0.052 0.000 1.052 136 K CA 1.298 57.682 56.287 0.160 0.000 0.952 136 K CB -0.315 32.270 32.500 0.143 0.000 0.729 136 K HN 0.470 nan 8.250 nan 0.000 0.446 137 T N 1.488 116.108 114.554 0.109 0.000 2.684 137 T HA -0.090 4.260 4.350 0.000 0.000 0.267 137 T C -1.029 173.775 174.700 0.174 0.000 1.036 137 T CA 1.470 63.655 62.100 0.141 0.000 1.148 137 T CB -0.874 68.101 68.868 0.177 0.000 0.863 137 T HN 0.128 nan 8.240 nan 0.000 0.436 138 P HA 0.011 nan 4.420 nan 0.000 0.218 138 P C 1.650 178.942 177.300 -0.012 0.000 1.149 138 P CA 0.447 63.639 63.100 0.153 0.000 0.817 138 P CB -0.106 31.766 31.700 0.285 0.000 0.785 139 L N 0.381 121.521 121.223 -0.139 0.000 2.072 139 L HA -0.082 4.258 4.340 0.000 0.000 0.205 139 L C 2.073 178.718 176.870 -0.374 0.000 1.079 139 L CA 2.044 56.643 54.840 -0.402 0.000 0.752 139 L CB -1.166 40.385 42.059 -0.847 0.000 0.906 139 L HN -0.058 nan 8.230 nan 0.000 0.436 140 V N -2.865 116.871 119.914 -0.298 0.000 2.427 140 V HA -0.243 3.877 4.120 0.000 0.000 0.248 140 V C 2.524 178.364 176.094 -0.424 0.000 1.051 140 V CA 1.431 63.525 62.300 -0.344 0.000 1.048 140 V CB -1.232 30.414 31.823 -0.295 0.000 0.666 140 V HN 0.442 nan 8.190 nan 0.000 0.456 141 H N 0.902 119.830 119.070 -0.237 0.000 2.428 141 H HA 0.160 4.716 4.556 0.000 0.000 0.296 141 H C 2.492 177.585 175.328 -0.392 0.000 1.062 141 H CA 1.794 57.675 56.048 -0.280 0.000 1.350 141 H CB -0.090 29.644 29.762 -0.046 0.000 1.403 141 H HN 0.582 nan 8.280 nan 0.000 0.533 142 A N 0.872 123.569 122.820 -0.205 0.000 1.929 142 A HA -0.093 4.227 4.320 0.000 0.000 0.216 142 A C 2.421 179.757 177.584 -0.413 0.000 1.176 142 A CA 0.853 52.735 52.037 -0.259 0.000 0.628 142 A CB -0.546 18.318 19.000 -0.227 0.000 0.816 142 A HN 0.255 nan 8.150 nan 0.000 0.444 143 L N -0.015 120.933 121.223 -0.458 0.000 2.156 143 L HA 0.070 4.410 4.340 0.000 0.000 0.208 143 L C 2.350 178.870 176.870 -0.585 0.000 1.095 143 L CA 1.862 56.387 54.840 -0.525 0.000 0.770 143 L CB -0.897 40.888 42.059 -0.456 0.000 0.914 143 L HN 0.306 nan 8.230 nan 0.000 0.439 144 G N -1.248 107.136 108.800 -0.693 0.000 2.404 144 G HA2 -0.267 3.693 3.960 0.000 0.000 0.215 144 G HA3 -0.267 3.693 3.960 0.000 0.000 0.215 144 G C 1.503 175.930 174.900 -0.789 0.000 1.174 144 G CA 0.619 45.174 45.100 -0.908 0.000 0.780 144 G HN 0.394 nan 8.290 nan 0.000 0.537 145 E N 1.113 120.873 120.200 -0.733 0.000 2.077 145 E HA -0.070 4.280 4.350 0.000 0.000 0.193 145 E C 2.817 179.237 176.600 -0.300 0.000 0.989 145 E CA 1.178 57.431 56.400 -0.245 0.000 0.800 145 E CB -0.344 29.302 29.700 -0.089 0.000 0.746 145 E HN 0.269 nan 8.360 nan 0.000 0.452 146 A N 1.315 123.820 122.820 -0.524 0.000 1.877 146 A HA -0.114 4.206 4.320 0.000 0.000 0.216 146 A C 2.440 179.649 177.584 -0.624 0.000 1.186 146 A CA 1.260 52.797 52.037 -0.833 0.000 0.620 146 A CB -0.692 17.357 19.000 -1.584 0.000 0.822 146 A HN 0.304 nan 8.150 nan 0.000 0.443 147 L N -0.750 120.151 121.223 -0.537 0.000 2.291 147 L HA -0.040 4.300 4.340 0.000 0.000 0.214 147 L C 2.706 179.452 176.870 -0.205 0.000 1.120 147 L CA 0.733 55.362 54.840 -0.351 0.000 0.799 147 L CB -0.783 41.057 42.059 -0.365 0.000 0.925 147 L HN 0.501 nan 8.230 nan 0.000 0.446 148 G N -0.303 108.385 108.800 -0.186 0.000 2.422 148 G HA2 0.071 4.031 3.960 0.000 0.000 0.218 148 G HA3 0.071 4.031 3.960 0.000 0.000 0.218 148 G C 1.295 176.164 174.900 -0.051 0.000 1.146 148 G CA 0.843 45.896 45.100 -0.077 0.000 0.769 148 G HN 0.514 nan 8.290 nan 0.000 0.547 149 G N 0.581 109.345 108.800 -0.061 0.000 2.677 149 G HA2 -0.418 3.542 3.960 0.000 0.000 0.321 149 G HA3 -0.418 3.542 3.960 0.000 0.000 0.321 149 G C 1.275 176.182 174.900 0.011 0.000 1.181 149 G CA 1.051 46.145 45.100 -0.009 0.000 0.965 149 G HN 0.525 nan 8.290 nan 0.000 0.548 150 K N 1.403 121.813 120.400 0.018 0.000 2.296 150 K HA 0.117 4.437 4.320 0.000 0.000 0.200 150 K C 0.131 176.743 176.600 0.021 0.000 1.048 150 K CA 0.886 57.187 56.287 0.023 0.000 0.966 150 K CB 0.025 32.541 32.500 0.027 0.000 0.754 150 K HN 0.479 nan 8.250 nan 0.000 0.466 151 D N 1.094 121.503 120.400 0.016 0.000 2.277 151 D HA 0.164 4.805 4.640 0.000 0.000 0.250 151 D C -0.193 176.118 176.300 0.018 0.000 1.032 151 D CA -0.287 53.725 54.000 0.020 0.000 0.947 151 D CB 1.251 42.063 40.800 0.019 0.000 1.159 151 D HN -0.148 nan 8.370 nan 0.000 0.460 152 K N 0.307 120.707 120.400 0.000 0.000 2.168 152 K HA 0.245 4.565 4.320 0.000 0.000 0.258 152 K C -0.348 176.225 176.600 -0.046 0.000 1.010 152 K CA -0.504 55.753 56.287 -0.051 0.000 0.929 152 K CB 0.611 33.034 32.500 -0.128 0.000 0.998 152 K HN 0.429 nan 8.250 nan 0.000 0.479 153 Y N -1.424 118.799 120.300 -0.129 0.000 2.457 153 Y HA 0.652 5.203 4.550 0.000 0.000 0.333 153 Y C -0.576 175.195 175.900 -0.216 0.000 1.119 153 Y CA -1.464 56.537 58.100 -0.165 0.000 1.143 153 Y CB 0.982 39.354 38.460 -0.147 0.000 1.230 153 Y HN 0.482 nan 8.280 nan 0.000 0.469 154 A N 1.775 124.489 122.820 -0.177 0.000 2.301 154 A HA 0.671 4.991 4.320 0.000 0.000 0.312 154 A C -0.563 176.983 177.584 -0.064 0.000 1.182 154 A CA -0.622 51.246 52.037 -0.281 0.000 0.826 154 A CB 0.286 19.063 19.000 -0.372 0.000 1.134 154 A HN 0.807 nan 8.150 nan 0.000 0.501 155 T N 2.123 116.624 114.554 -0.089 0.000 2.791 155 T HA 0.465 4.815 4.350 0.000 0.000 0.288 155 T C -0.542 174.151 174.700 -0.013 0.000 0.999 155 T CA -0.251 61.856 62.100 0.010 0.000 0.952 155 T CB 1.009 69.926 68.868 0.082 0.000 0.938 155 T HN 0.395 nan 8.240 nan 0.000 0.444 156 V N 5.189 125.114 119.914 0.019 0.000 2.370 156 V HA 0.437 4.558 4.120 0.000 0.000 0.279 156 V C 0.374 176.525 176.094 0.096 0.000 1.029 156 V CA -0.750 61.581 62.300 0.052 0.000 0.870 156 V CB 0.985 32.855 31.823 0.079 0.000 0.984 156 V HN 0.694 nan 8.190 nan 0.000 0.451 157 R N 4.067 124.576 120.500 0.015 0.000 2.407 157 R HA 0.675 5.015 4.340 0.000 0.000 0.303 157 R C -1.315 175.067 176.300 0.137 0.000 0.981 157 R CA -0.471 55.568 56.100 -0.101 0.000 0.905 157 R CB 1.867 31.736 30.300 -0.718 0.000 1.099 157 R HN 0.590 nan 8.270 nan 0.000 0.459 158 F N 0.108 120.116 119.950 0.095 0.000 2.615 158 F HA 0.359 4.886 4.527 0.000 0.000 0.312 158 F C 0.258 176.103 175.800 0.074 0.000 1.119 158 F CA -0.362 57.637 58.000 -0.003 0.000 0.979 158 F CB 1.939 40.619 39.000 -0.532 0.000 1.266 158 F HN 0.712 nan 8.300 nan 0.000 0.444 159 G N 3.252 111.597 108.800 -0.758 0.000 2.366 159 G HA2 -0.188 3.772 3.960 0.000 0.000 0.299 159 G HA3 -0.188 3.772 3.960 0.000 0.000 0.299 159 G C -0.537 174.138 174.900 -0.376 0.000 1.020 159 G CA 0.695 45.360 45.100 -0.725 0.000 1.026 159 G HN 0.732 nan 8.290 nan 0.000 0.512 160 E N -0.417 119.570 120.200 -0.354 0.000 2.266 160 E HA 0.576 4.926 4.350 0.000 0.000 0.268 160 E C -2.032 174.296 176.600 -0.452 0.000 0.879 160 E CA -2.277 53.812 56.400 -0.518 0.000 0.762 160 E CB 1.954 31.089 29.700 -0.941 0.000 1.199 160 E HN -0.011 nan 8.360 nan 0.000 0.422 161 P HA 0.125 nan 4.420 nan 0.000 0.228 161 P C -0.926 176.267 177.300 -0.179 0.000 1.748 161 P CA -0.041 62.945 63.100 -0.190 0.000 0.909 161 P CB -0.114 31.506 31.700 -0.133 0.000 1.882 162 L N 0.333 121.414 121.223 -0.237 0.000 2.301 162 L HA 0.381 4.721 4.340 0.000 0.000 0.264 162 L C 0.808 177.727 176.870 0.082 0.000 1.016 162 L CA -1.141 53.633 54.840 -0.111 0.000 0.821 162 L CB 1.571 43.512 42.059 -0.197 0.000 1.346 162 L HN 0.030 nan 8.230 nan 0.000 0.429 163 S N -0.297 115.466 115.700 0.106 0.000 2.560 163 S HA 0.394 4.864 4.470 0.000 0.000 0.284 163 S C 1.064 175.771 174.600 0.179 0.000 1.327 163 S CA 0.225 58.495 58.200 0.115 0.000 1.055 163 S CB 0.487 63.727 63.200 0.067 0.000 0.868 163 S HN 1.485 nan 8.310 nan 0.000 0.506 164 G N 1.319 110.193 108.800 0.122 0.000 2.189 164 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 164 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 164 G C -0.132 174.813 174.900 0.076 0.000 0.975 164 G CA 0.476 45.623 45.100 0.079 0.000 0.644 164 G HN 0.845 nan 8.290 nan 0.000 0.537 165 Y N 0.979 121.291 120.300 0.019 0.000 2.359 165 Y HA 0.391 4.941 4.550 0.000 0.000 0.334 165 Y C 0.912 176.836 175.900 0.040 0.000 1.058 165 Y CA -0.131 57.984 58.100 0.026 0.000 1.244 165 Y CB 0.710 39.164 38.460 -0.010 0.000 1.187 165 Y HN 0.313 nan 8.280 nan 0.000 0.510 166 N N 1.064 119.864 118.700 0.167 0.000 2.530 166 N HA 0.060 4.801 4.740 0.000 0.000 0.273 166 N C 0.363 176.025 175.510 0.253 0.000 1.173 166 N CA 0.324 53.494 53.050 0.201 0.000 0.967 166 N CB 0.827 39.442 38.487 0.214 0.000 1.109 166 N HN 0.673 nan 8.380 nan 0.000 0.453 167 T N -1.673 113.004 114.554 0.206 0.000 3.111 167 T HA 0.151 4.501 4.350 0.000 0.000 0.284 167 T C -0.246 174.654 174.700 0.333 0.000 0.983 167 T CA -0.531 61.629 62.100 0.100 0.000 0.900 167 T CB -0.202 68.654 68.868 -0.020 0.000 1.132 167 T HN 0.453 nan 8.240 nan 0.000 0.531 168 D N 0.805 121.443 120.400 0.397 0.000 2.317 168 D HA 0.229 4.869 4.640 0.000 0.000 0.234 168 D C 0.470 177.014 176.300 0.406 0.000 1.112 168 D CA -0.811 53.402 54.000 0.354 0.000 0.840 168 D CB 0.932 41.865 40.800 0.221 0.000 1.078 168 D HN 0.060 nan 8.370 nan 0.000 0.486 169 F N 4.924 125.048 119.950 0.290 0.000 2.120 169 F HA -0.270 4.257 4.527 0.000 0.000 0.300 169 F C 1.661 177.525 175.800 0.106 0.000 1.095 169 F CA 1.523 59.605 58.000 0.137 0.000 1.249 169 F CB 0.090 39.196 39.000 0.177 0.000 0.995 169 F HN 0.384 nan 8.300 nan 0.000 0.480 170 N N 0.053 118.885 118.700 0.221 0.000 2.244 170 N HA -0.126 4.614 4.740 0.000 0.000 0.183 170 N C 1.990 177.501 175.510 0.002 0.000 1.016 170 N CA 1.418 54.532 53.050 0.106 0.000 0.866 170 N CB -0.557 38.040 38.487 0.183 0.000 0.980 170 N HN 0.253 nan 8.380 nan 0.000 0.430 171 V N 0.822 120.759 119.914 0.039 0.000 2.548 171 V HA -0.143 3.977 4.120 0.000 0.000 0.249 171 V C 1.940 178.012 176.094 -0.037 0.000 1.055 171 V CA 0.859 63.176 62.300 0.029 0.000 1.065 171 V CB -0.612 31.262 31.823 0.085 0.000 0.681 171 V HN 0.128 nan 8.190 nan 0.000 0.462 172 F N 1.894 121.639 119.950 -0.343 0.000 2.069 172 F HA -0.198 4.329 4.527 0.000 0.000 0.298 172 F C 2.337 177.823 175.800 -0.524 0.000 1.113 172 F CA 2.225 59.882 58.000 -0.572 0.000 1.214 172 F CB -0.663 37.599 39.000 -1.230 0.000 0.978 172 F HN 0.117 nan 8.300 nan 0.000 0.474 173 V N -1.819 117.661 119.914 -0.725 0.000 2.626 173 V HA -0.201 3.919 4.120 0.000 0.000 0.252 173 V C 2.178 178.031 176.094 -0.401 0.000 1.067 173 V CA 2.195 64.096 62.300 -0.666 0.000 1.081 173 V CB -0.946 30.604 31.823 -0.454 0.000 0.686 173 V HN 0.453 nan 8.190 nan 0.000 0.468 174 D N 0.685 120.944 120.400 -0.235 0.000 2.117 174 D HA -0.199 4.441 4.640 0.000 0.000 0.198 174 D C 1.745 177.902 176.300 -0.239 0.000 0.982 174 D CA 1.724 55.660 54.000 -0.107 0.000 0.828 174 D CB -0.018 40.797 40.800 0.026 0.000 0.967 174 D HN 0.489 nan 8.370 nan 0.000 0.464 175 D N 0.446 120.711 120.400 -0.226 0.000 2.144 175 D HA -0.099 4.541 4.640 0.000 0.000 0.199 175 D C 2.285 178.418 176.300 -0.278 0.000 0.984 175 D CA 0.451 54.333 54.000 -0.197 0.000 0.834 175 D CB -0.181 40.549 40.800 -0.116 0.000 0.955 175 D HN 0.392 nan 8.370 nan 0.000 0.465 176 I N 1.082 121.392 120.570 -0.434 0.000 2.252 176 I HA -0.224 3.947 4.170 0.000 0.000 0.245 176 I C 2.506 178.398 176.117 -0.376 0.000 1.102 176 I CA 0.884 61.927 61.300 -0.430 0.000 1.385 176 I CB -0.229 37.398 38.000 -0.621 0.000 1.064 176 I HN -0.084 nan 8.210 nan 0.000 0.414 177 A N 1.013 123.536 122.820 -0.495 0.000 1.883 177 A HA -0.268 4.052 4.320 0.000 0.000 0.217 177 A C 2.447 179.718 177.584 -0.522 0.000 1.186 177 A CA 2.012 53.672 52.037 -0.629 0.000 0.624 177 A CB -0.708 17.610 19.000 -1.136 0.000 0.822 177 A HN 0.379 nan 8.150 nan 0.000 0.444 178 R N -0.369 119.845 120.500 -0.477 0.000 2.081 178 R HA -0.091 4.249 4.340 0.000 0.000 0.235 178 R C 2.274 178.511 176.300 -0.106 0.000 1.131 178 R CA 1.555 57.494 56.100 -0.267 0.000 0.960 178 R CB -0.460 29.734 30.300 -0.177 0.000 0.856 178 R HN 0.417 nan 8.270 nan 0.000 0.436 179 A N 1.056 123.830 122.820 -0.077 0.000 1.877 179 A HA -0.172 4.149 4.320 0.000 0.000 0.216 179 A C 2.244 179.881 177.584 0.089 0.000 1.186 179 A CA 1.741 53.815 52.037 0.062 0.000 0.620 179 A CB -0.469 18.529 19.000 -0.004 0.000 0.822 179 A HN 0.395 nan 8.150 nan 0.000 0.443 180 M N -0.907 118.706 119.600 0.022 0.000 2.296 180 M HA -0.008 4.472 4.480 0.000 0.000 0.265 180 M C 1.906 178.346 176.300 0.234 0.000 1.064 180 M CA 0.997 56.379 55.300 0.136 0.000 1.109 180 M CB -0.372 32.289 32.600 0.102 0.000 1.396 180 M HN 0.348 nan 8.290 nan 0.000 0.430 181 L N -0.529 120.766 121.223 0.120 0.000 2.240 181 L HA -0.145 4.195 4.340 0.000 0.000 0.211 181 L C 1.927 178.825 176.870 0.047 0.000 1.106 181 L CA 1.079 56.000 54.840 0.135 0.000 0.793 181 L CB -0.109 41.970 42.059 0.033 0.000 0.927 181 L HN 0.376 nan 8.230 nan 0.000 0.446 182 Q N -2.184 117.601 119.800 -0.025 0.000 2.214 182 Q HA 0.210 4.550 4.340 0.000 0.000 0.229 182 Q C -0.391 175.311 176.000 -0.496 0.000 0.835 182 Q CA 0.030 55.678 55.803 -0.258 0.000 0.953 182 Q CB 1.115 29.604 28.738 -0.414 0.000 1.131 182 Q HN 0.414 nan 8.270 nan 0.000 0.501 183 H N -1.061 118.130 119.070 0.202 0.000 2.895 183 H HA 0.302 4.858 4.556 0.000 0.000 0.373 183 H C 0.004 175.235 175.328 -0.161 0.000 1.174 183 H CA -0.542 55.550 56.048 0.072 0.000 1.144 183 H CB 1.873 31.630 29.762 -0.008 0.000 1.793 183 H HN -0.077 nan 8.280 nan 0.000 0.551 184 R N 0.868 121.057 120.500 -0.520 0.000 2.100 184 R HA 0.121 4.461 4.340 0.000 0.000 0.220 184 R C -0.189 175.896 176.300 -0.358 0.000 1.091 184 R CA 0.636 56.145 56.100 -0.985 0.000 0.986 184 R CB 0.488 30.067 30.300 -1.201 0.000 0.888 184 R HN 0.227 nan 8.270 nan 0.000 0.444 185 V N 2.289 122.093 119.914 -0.184 0.000 2.378 185 V HA 0.385 4.505 4.120 0.000 0.000 0.288 185 V C -0.477 175.600 176.094 -0.029 0.000 1.016 185 V CA -0.578 61.659 62.300 -0.106 0.000 0.840 185 V CB 1.675 33.438 31.823 -0.100 0.000 0.994 185 V HN 0.101 nan 8.190 nan 0.000 0.431 186 I N 4.688 125.235 120.570 -0.039 0.000 2.545 186 I HA 0.592 4.762 4.170 0.000 0.000 0.292 186 I C -0.733 175.359 176.117 -0.042 0.000 1.040 186 I CA -0.983 60.309 61.300 -0.014 0.000 1.068 186 I CB 2.438 40.431 38.000 -0.012 0.000 1.251 186 I HN 0.246 nan 8.210 nan 0.000 0.424 187 V N 6.701 126.605 119.914 -0.016 0.000 2.448 187 V HA 0.471 4.591 4.120 0.000 0.000 0.295 187 V C -0.186 175.894 176.094 -0.024 0.000 1.025 187 V CA -0.450 61.803 62.300 -0.079 0.000 0.859 187 V CB 2.092 33.816 31.823 -0.165 0.000 0.988 187 V HN 0.469 nan 8.190 nan 0.000 0.431 188 I N 3.954 124.524 120.570 -0.000 0.000 2.354 188 I HA 0.343 4.513 4.170 0.000 0.000 0.286 188 I C -0.681 175.495 176.117 0.098 0.000 1.007 188 I CA -0.338 61.023 61.300 0.103 0.000 1.167 188 I CB 1.617 39.718 38.000 0.168 0.000 1.320 188 I HN 0.524 nan 8.210 nan 0.000 0.458 189 D N 5.924 126.404 120.400 0.134 0.000 2.396 189 D HA 0.267 4.907 4.640 0.000 0.000 0.225 189 D C -0.373 176.047 176.300 0.200 0.000 1.121 189 D CA 0.445 54.535 54.000 0.150 0.000 0.853 189 D CB 0.833 41.758 40.800 0.208 0.000 1.043 189 D HN 0.498 nan 8.370 nan 0.000 0.500 190 S N 3.314 119.097 115.700 0.138 0.000 3.225 190 S HA -0.132 4.338 4.470 0.000 0.000 0.812 190 S C 0.406 175.084 174.600 0.129 0.000 0.610 190 S CA -0.432 57.828 58.200 0.100 0.000 1.518 190 S CB -1.103 62.125 63.200 0.046 0.000 1.023 190 S HN 0.601 nan 8.310 nan 0.000 0.891 191 L N 3.327 124.627 121.223 0.128 0.000 2.611 191 L HA 0.173 4.513 4.340 0.000 0.000 0.229 191 L C 1.478 178.428 176.870 0.134 0.000 1.137 191 L CA 0.180 55.122 54.840 0.170 0.000 0.901 191 L CB -0.156 41.994 42.059 0.152 0.000 1.098 191 L HN 0.644 nan 8.230 nan 0.000 0.456 192 K N 0.198 120.639 120.400 0.068 0.000 2.188 192 K HA -0.075 4.245 4.320 0.000 0.000 0.246 192 K C 0.650 177.267 176.600 0.027 0.000 1.026 192 K CA 0.327 56.628 56.287 0.023 0.000 0.871 192 K CB 0.481 32.960 32.500 -0.035 0.000 1.042 192 K HN 0.121 nan 8.250 nan 0.000 0.509 193 N N -1.827 116.876 118.700 0.005 0.000 3.078 193 N HA -0.271 4.470 4.740 0.000 0.000 0.221 193 N C 0.236 175.827 175.510 0.135 0.000 0.163 193 N CA 1.687 54.755 53.050 0.030 0.000 3.866 193 N CB -1.626 36.819 38.487 -0.069 0.000 1.005 193 N HN 0.471 nan 8.380 nan 0.000 0.246 194 V N 3.211 123.277 119.914 0.253 0.000 3.051 194 V HA 0.386 4.506 4.120 0.000 0.000 0.306 194 V C 1.382 177.578 176.094 0.170 0.000 1.083 194 V CA 0.148 62.608 62.300 0.267 0.000 1.104 194 V CB -0.084 31.992 31.823 0.421 0.000 1.027 194 V HN 0.398 nan 8.190 nan 0.000 0.483 208 S N 5.763 121.428 115.700 -0.059 0.000 2.584 208 S HA 0.337 4.807 4.470 0.000 0.000 0.270 208 S C 1.188 175.760 174.600 -0.047 0.000 1.346 208 S CA -0.198 57.947 58.200 -0.090 0.000 1.018 208 S CB 1.218 64.306 63.200 -0.186 0.000 0.899 208 S HN 0.688 nan 8.310 nan 0.000 0.542 209 R N 1.320 121.802 120.500 -0.030 0.000 2.096 209 R HA -0.039 4.301 4.340 0.000 0.000 0.235 209 R C 2.541 178.890 176.300 0.082 0.000 1.127 209 R CA 1.366 57.494 56.100 0.045 0.000 0.968 209 R CB -1.116 29.202 30.300 0.030 0.000 0.861 209 R HN 0.879 nan 8.270 nan 0.000 0.440 210 G N 0.686 109.469 108.800 -0.028 0.000 2.421 210 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 210 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 210 G C 1.544 176.452 174.900 0.012 0.000 1.171 210 G CA 0.785 45.891 45.100 0.010 0.000 0.775 210 G HN 0.408 nan 8.290 nan 0.000 0.543 211 A N 0.248 122.906 122.820 -0.270 0.000 1.902 211 A HA 0.045 4.366 4.320 0.000 0.000 0.217 211 A C 2.189 179.860 177.584 0.144 0.000 1.181 211 A CA 1.616 53.630 52.037 -0.038 0.000 0.623 211 A CB -0.547 18.393 19.000 -0.100 0.000 0.818 211 A HN 0.391 nan 8.150 nan 0.000 0.443 212 F N 1.141 121.094 119.950 0.005 0.000 2.146 212 F HA -0.137 4.390 4.527 0.000 0.000 0.298 212 F C 1.788 177.622 175.800 0.056 0.000 1.096 212 F CA 1.896 59.915 58.000 0.032 0.000 1.275 212 F CB -0.130 38.876 39.000 0.010 0.000 1.008 212 F HN 0.230 nan 8.300 nan 0.000 0.480 213 D N 0.458 120.928 120.400 0.116 0.000 2.097 213 D HA -0.187 4.453 4.640 0.000 0.000 0.195 213 D C 2.532 178.826 176.300 -0.010 0.000 0.989 213 D CA 1.048 55.072 54.000 0.041 0.000 0.827 213 D CB -0.709 40.165 40.800 0.124 0.000 0.966 213 D HN 0.236 nan 8.370 nan 0.000 0.456 214 L N 1.002 122.274 121.223 0.083 0.000 2.012 214 L HA -0.162 4.178 4.340 0.000 0.000 0.210 214 L C 2.290 179.162 176.870 0.004 0.000 1.073 214 L CA 1.347 56.233 54.840 0.077 0.000 0.748 214 L CB -0.846 41.354 42.059 0.235 0.000 0.891 214 L HN 0.075 nan 8.230 nan 0.000 0.431 215 L N 0.352 121.565 121.223 -0.017 0.000 2.079 215 L HA -0.180 4.160 4.340 0.000 0.000 0.210 215 L C 2.584 179.372 176.870 -0.136 0.000 1.081 215 L CA 2.314 57.115 54.840 -0.065 0.000 0.752 215 L CB -0.641 41.366 42.059 -0.087 0.000 0.896 215 L HN 0.532 nan 8.230 nan 0.000 0.433 216 S N -3.156 112.405 115.700 -0.231 0.000 2.556 216 S HA 0.102 4.572 4.470 0.000 0.000 0.216 216 S C 1.148 175.688 174.600 -0.099 0.000 0.970 216 S CA 0.154 58.232 58.200 -0.203 0.000 0.912 216 S CB -0.131 62.867 63.200 -0.337 0.000 0.790 216 S HN 0.441 nan 8.310 nan 0.000 0.504 217 D N 1.415 121.772 120.400 -0.072 0.000 2.525 217 D HA 0.262 4.902 4.640 0.000 0.000 0.248 217 D C 1.695 177.976 176.300 -0.032 0.000 1.000 217 D CA 0.063 54.040 54.000 -0.037 0.000 0.923 217 D CB -0.292 40.486 40.800 -0.036 0.000 1.101 217 D HN 0.324 nan 8.370 nan 0.000 0.493 218 I N 1.509 122.053 120.570 -0.044 0.000 2.194 218 I HA -0.240 3.931 4.170 0.000 0.000 0.246 218 I C 2.094 178.207 176.117 -0.007 0.000 1.093 218 I CA 1.702 62.977 61.300 -0.042 0.000 1.355 218 I CB -0.039 37.931 38.000 -0.050 0.000 1.046 218 I HN 0.007 nan 8.210 nan 0.000 0.413 219 G N -0.151 108.646 108.800 -0.004 0.000 2.421 219 G HA2 -0.270 3.691 3.960 0.000 0.000 0.216 219 G HA3 -0.270 3.691 3.960 0.000 0.000 0.216 219 G C 1.722 176.642 174.900 0.032 0.000 1.171 219 G CA 0.724 45.829 45.100 0.007 0.000 0.775 219 G HN 0.566 nan 8.290 nan 0.000 0.543 220 A N 0.433 123.280 122.820 0.044 0.000 1.930 220 A HA 0.097 4.417 4.320 0.000 0.000 0.217 220 A C 2.467 180.154 177.584 0.172 0.000 1.175 220 A CA 1.696 53.786 52.037 0.087 0.000 0.627 220 A CB -0.328 18.723 19.000 0.085 0.000 0.815 220 A HN 0.386 nan 8.150 nan 0.000 0.443 221 M N -0.446 119.248 119.600 0.156 0.000 2.086 221 M HA -0.159 4.321 4.480 0.000 0.000 0.261 221 M C 2.561 179.120 176.300 0.431 0.000 1.067 221 M CA 1.623 57.091 55.300 0.281 0.000 1.116 221 M CB -0.436 32.147 32.600 -0.027 0.000 1.348 221 M HN 0.463 nan 8.290 nan 0.000 0.407 222 A N 0.291 123.239 122.820 0.213 0.000 1.877 222 A HA -0.042 4.279 4.320 0.000 0.000 0.216 222 A C 2.365 180.029 177.584 0.133 0.000 1.186 222 A CA 1.904 54.050 52.037 0.180 0.000 0.620 222 A CB -1.019 18.030 19.000 0.081 0.000 0.822 222 A HN 0.503 nan 8.150 nan 0.000 0.443 223 A N -0.698 122.163 122.820 0.067 0.000 1.972 223 A HA -0.048 4.272 4.320 0.000 0.000 0.219 223 A C 2.407 179.957 177.584 -0.056 0.000 1.169 223 A CA 2.004 54.012 52.037 -0.049 0.000 0.635 223 A CB -0.732 18.228 19.000 -0.067 0.000 0.810 223 A HN 0.441 nan 8.150 nan 0.000 0.446 224 S N -0.910 114.865 115.700 0.125 0.000 2.383 224 S HA -0.113 4.357 4.470 0.000 0.000 0.227 224 S C 2.084 176.803 174.600 0.198 0.000 1.026 224 S CA 1.532 59.847 58.200 0.191 0.000 0.981 224 S CB -0.223 63.112 63.200 0.225 0.000 0.818 224 S HN 0.651 nan 8.310 nan 0.000 0.472 225 R N 0.887 121.473 120.500 0.142 0.000 2.119 225 R HA 0.097 4.438 4.340 0.000 0.000 0.222 225 R C 1.301 177.799 176.300 0.330 0.000 1.088 225 R CA 1.365 57.524 56.100 0.098 0.000 0.984 225 R CB -0.424 30.015 30.300 0.232 0.000 0.884 225 R HN 0.396 nan 8.270 nan 0.000 0.447 226 G N -0.852 108.082 108.800 0.223 0.000 2.134 226 G HA2 -0.251 3.709 3.960 0.000 0.000 0.209 226 G HA3 -0.251 3.709 3.960 0.000 0.000 0.209 226 G C 0.200 175.247 174.900 0.246 0.000 0.993 226 G CA 0.107 45.319 45.100 0.188 0.000 0.669 226 G HN 0.590 nan 8.290 nan 0.000 0.519 227 C N -0.940 118.491 119.300 0.219 0.000 2.349 227 C HA 0.920 5.380 4.460 0.000 0.000 0.361 227 C C 0.685 175.686 174.990 0.018 0.000 1.189 227 C CA -0.937 58.125 59.018 0.072 0.000 2.155 227 C CB 1.816 29.638 27.740 0.137 0.000 2.336 227 C HN 1.045 nan 8.230 nan 0.000 0.540 228 V N 2.047 121.938 119.914 -0.038 0.000 2.495 228 V HA 0.676 4.796 4.120 0.000 0.000 0.298 228 V C -0.653 175.416 176.094 -0.041 0.000 1.031 228 V CA -0.242 62.037 62.300 -0.034 0.000 0.871 228 V CB 1.800 33.593 31.823 -0.051 0.000 0.988 228 V HN 0.909 nan 8.190 nan 0.000 0.432 229 V N 8.360 128.257 119.914 -0.029 0.000 2.334 229 V HA 0.480 4.600 4.120 0.000 0.000 0.281 229 V C -0.012 176.054 176.094 -0.046 0.000 1.016 229 V CA -0.337 61.943 62.300 -0.034 0.000 0.832 229 V CB 1.381 33.191 31.823 -0.021 0.000 0.999 229 V HN 0.720 nan 8.190 nan 0.000 0.439 230 I N 4.927 125.452 120.570 -0.075 0.000 2.307 230 I HA 0.624 4.794 4.170 0.000 0.000 0.287 230 I C 0.489 176.561 176.117 -0.076 0.000 1.054 230 I CA -0.112 61.129 61.300 -0.100 0.000 1.218 230 I CB 1.149 39.042 38.000 -0.179 0.000 1.398 230 I HN 0.633 nan 8.210 nan 0.000 0.475 231 A N 4.912 127.712 122.820 -0.034 0.000 2.318 231 A HA 0.690 5.010 4.320 0.000 0.000 0.324 231 A C 0.125 177.714 177.584 0.009 0.000 1.170 231 A CA -0.550 51.492 52.037 0.009 0.000 0.810 231 A CB 1.012 20.046 19.000 0.056 0.000 1.198 231 A HN 0.683 nan 8.150 nan 0.000 0.484 232 S N 1.532 117.243 115.700 0.019 0.000 2.562 232 S HA 0.650 5.120 4.470 0.000 0.000 0.275 232 S C -0.606 174.030 174.600 0.060 0.000 1.281 232 S CA -0.452 57.766 58.200 0.031 0.000 1.045 232 S CB 1.117 64.336 63.200 0.031 0.000 0.962 232 S HN 1.437 nan 8.310 nan 0.000 0.503 233 L N 2.424 123.687 121.223 0.066 0.000 2.555 233 L HA 0.555 4.895 4.340 0.000 0.000 0.264 233 L C -1.650 175.260 176.870 0.066 0.000 0.972 233 L CA -0.453 54.427 54.840 0.066 0.000 0.876 233 L CB 1.348 43.447 42.059 0.066 0.000 1.216 233 L HN 0.760 nan 8.230 nan 0.000 0.415 234 N N 6.381 125.114 118.700 0.055 0.000 2.444 234 N HA 0.471 5.211 4.740 0.000 0.000 0.271 234 N C -2.177 173.355 175.510 0.037 0.000 1.069 234 N CA -1.179 51.900 53.050 0.049 0.000 0.965 234 N CB 1.146 39.656 38.487 0.038 0.000 1.092 234 N HN 0.442 nan 8.380 nan 0.000 0.476 235 P HA 0.015 nan 4.420 nan 0.000 0.261 235 P C 0.165 177.475 177.300 0.018 0.000 1.650 235 P CA 0.046 63.162 63.100 0.026 0.000 0.846 235 P CB -0.173 31.541 31.700 0.024 0.000 1.758 236 T N -0.020 114.544 114.554 0.016 0.000 2.217 236 T HA -0.210 4.140 4.350 0.000 0.000 0.206 236 T C 1.014 175.717 174.700 0.005 0.000 1.634 236 T CA 1.459 63.563 62.100 0.007 0.000 1.183 236 T CB -1.047 67.822 68.868 0.001 0.000 0.861 236 T HN 0.363 nan 8.240 nan 0.000 0.392 237 S N 1.622 117.325 115.700 0.004 0.000 2.593 237 S HA -0.043 4.428 4.470 0.000 0.000 0.300 237 S C 0.628 175.232 174.600 0.005 0.000 1.267 237 S CA -0.076 58.126 58.200 0.003 0.000 1.065 237 S CB -0.369 62.833 63.200 0.004 0.000 0.807 237 S HN 0.448 nan 8.310 nan 0.000 0.499 238 N N 3.099 121.801 118.700 0.003 0.000 2.378 238 N HA 0.046 4.786 4.740 0.000 0.000 0.243 238 N C -1.016 174.496 175.510 0.004 0.000 1.137 238 N CA -0.167 52.885 53.050 0.003 0.000 0.862 238 N CB 0.199 38.686 38.487 0.000 0.000 1.116 238 N HN 0.608 nan 8.380 nan 0.000 0.499 239 D N 1.495 121.898 120.400 0.005 0.000 2.365 239 D HA -0.030 4.610 4.640 0.000 0.000 0.237 239 D C 1.217 177.522 176.300 0.008 0.000 1.190 239 D CA -0.495 53.508 54.000 0.006 0.000 0.867 239 D CB 0.571 41.374 40.800 0.005 0.000 1.050 239 D HN 0.217 nan 8.370 nan 0.000 0.491 240 D N 3.666 124.070 120.400 0.007 0.000 2.401 240 D HA -0.306 4.334 4.640 0.000 0.000 0.217 240 D C 1.191 177.499 176.300 0.012 0.000 0.978 240 D CA 0.923 54.928 54.000 0.009 0.000 0.951 240 D CB 0.023 40.828 40.800 0.007 0.000 0.879 240 D HN 0.680 nan 8.370 nan 0.000 0.497 241 K N 1.206 121.613 120.400 0.013 0.000 2.262 241 K HA -0.016 4.304 4.320 0.000 0.000 0.200 241 K C 2.433 179.046 176.600 0.023 0.000 1.049 241 K CA 0.793 57.090 56.287 0.016 0.000 0.979 241 K CB -0.316 32.191 32.500 0.012 0.000 0.773 241 K HN 0.408 nan 8.250 nan 0.000 0.474 242 I N -2.428 118.155 120.570 0.023 0.000 4.035 242 I HA 0.110 4.281 4.170 0.000 0.000 0.321 242 I C 1.381 177.516 176.117 0.029 0.000 1.289 242 I CA -0.259 61.059 61.300 0.030 0.000 1.236 242 I CB 0.507 38.524 38.000 0.028 0.000 1.076 242 I HN -0.193 nan 8.210 nan 0.000 0.418 243 V N 1.700 121.628 119.914 0.023 0.000 2.626 243 V HA -0.164 3.956 4.120 0.000 0.000 0.252 243 V C 2.493 178.601 176.094 0.023 0.000 1.067 243 V CA 2.035 64.347 62.300 0.021 0.000 1.081 243 V CB -0.697 31.134 31.823 0.014 0.000 0.686 243 V HN 0.428 nan 8.190 nan 0.000 0.468 244 E N -0.075 120.140 120.200 0.025 0.000 2.299 244 E HA -0.061 4.290 4.350 0.000 0.000 0.193 244 E C 1.737 178.359 176.600 0.036 0.000 0.998 244 E CA 0.297 56.713 56.400 0.027 0.000 0.851 244 E CB -0.071 29.645 29.700 0.025 0.000 0.795 244 E HN 0.438 nan 8.360 nan 0.000 0.492 245 L N -0.579 120.669 121.223 0.042 0.000 2.313 245 L HA 0.032 4.372 4.340 0.000 0.000 0.214 245 L C 1.644 178.544 176.870 0.050 0.000 1.119 245 L CA 1.027 55.901 54.840 0.056 0.000 0.809 245 L CB -0.016 42.081 42.059 0.065 0.000 0.933 245 L HN 0.023 nan 8.230 nan 0.000 0.449 246 V N -0.585 119.354 119.914 0.042 0.000 2.446 246 V HA -0.147 3.973 4.120 0.000 0.000 0.244 246 V C 2.386 178.500 176.094 0.033 0.000 1.039 246 V CA 1.441 63.764 62.300 0.040 0.000 1.045 246 V CB -0.501 31.344 31.823 0.036 0.000 0.681 246 V HN 0.388 nan 8.190 nan 0.000 0.459 247 K N -0.034 120.384 120.400 0.029 0.000 2.288 247 K HA -0.171 4.149 4.320 0.000 0.000 0.201 247 K C 2.070 178.684 176.600 0.023 0.000 1.048 247 K CA 1.194 57.495 56.287 0.023 0.000 0.956 247 K CB 0.050 32.561 32.500 0.019 0.000 0.746 247 K HN 0.371 nan 8.250 nan 0.000 0.461 248 E N 1.356 121.574 120.200 0.029 0.000 2.060 248 E HA -0.035 4.315 4.350 0.000 0.000 0.189 248 E C 1.826 178.440 176.600 0.023 0.000 0.974 248 E CA 1.229 57.647 56.400 0.030 0.000 0.808 248 E CB -0.134 29.591 29.700 0.043 0.000 0.768 248 E HN 0.190 nan 8.360 nan 0.000 0.453 249 A N 0.137 122.973 122.820 0.027 0.000 1.908 249 A HA -0.187 4.133 4.320 0.000 0.000 0.218 249 A C 2.435 180.028 177.584 0.015 0.000 1.181 249 A CA 2.143 54.191 52.037 0.019 0.000 0.627 249 A CB -0.850 18.169 19.000 0.032 0.000 0.818 249 A HN 0.306 nan 8.150 nan 0.000 0.445 250 S N -1.002 114.710 115.700 0.020 0.000 2.368 250 S HA -0.133 4.337 4.470 0.000 0.000 0.224 250 S C 2.089 176.693 174.600 0.007 0.000 1.029 250 S CA 1.283 59.493 58.200 0.016 0.000 0.988 250 S CB -0.308 62.906 63.200 0.022 0.000 0.838 250 S HN 0.660 nan 8.310 nan 0.000 0.462 251 R N 0.966 121.471 120.500 0.008 0.000 2.057 251 R HA 0.017 4.357 4.340 0.000 0.000 0.229 251 R C 1.742 178.041 176.300 -0.001 0.000 1.136 251 R CA 1.726 57.828 56.100 0.003 0.000 0.952 251 R CB -0.200 30.104 30.300 0.007 0.000 0.848 251 R HN 0.291 nan 8.270 nan 0.000 0.430 252 S N 0.094 115.795 115.700 0.002 0.000 2.502 252 S HA 0.166 4.636 4.470 0.000 0.000 0.215 252 S C 0.752 175.346 174.600 -0.010 0.000 1.009 252 S CA -0.217 57.982 58.200 -0.002 0.000 0.908 252 S CB 0.446 63.649 63.200 0.005 0.000 0.801 252 S HN 0.372 nan 8.310 nan 0.000 0.505 253 N N 1.380 120.072 118.700 -0.012 0.000 2.236 253 N HA 0.221 4.961 4.740 0.000 0.000 0.196 253 N C -0.511 174.990 175.510 -0.015 0.000 1.114 253 N CA 0.144 53.181 53.050 -0.021 0.000 0.859 253 N CB 0.733 39.200 38.487 -0.032 0.000 0.982 253 N HN 0.130 nan 8.380 nan 0.000 0.493 254 S N -0.576 115.117 115.700 -0.013 0.000 2.537 254 S HA 0.318 4.788 4.470 0.000 0.000 0.301 254 S C 1.077 175.662 174.600 -0.025 0.000 1.092 254 S CA -0.545 57.647 58.200 -0.013 0.000 1.048 254 S CB 2.443 65.638 63.200 -0.007 0.000 1.053 254 S HN 0.047 nan 8.310 nan 0.000 0.501 255 T N 1.688 116.225 114.554 -0.029 0.000 2.937 255 T HA 0.132 4.482 4.350 0.000 0.000 0.260 255 T C 0.498 175.164 174.700 -0.057 0.000 1.051 255 T CA 0.656 62.727 62.100 -0.048 0.000 1.141 255 T CB 0.113 68.952 68.868 -0.049 0.000 0.879 255 T HN 0.486 nan 8.240 nan 0.000 0.459 256 S N -0.103 115.576 115.700 -0.035 0.000 2.595 256 S HA 0.714 5.184 4.470 0.000 0.000 0.281 256 S C -1.474 173.116 174.600 -0.017 0.000 1.117 256 S CA -0.766 57.415 58.200 -0.032 0.000 0.873 256 S CB 2.251 65.448 63.200 -0.005 0.000 1.108 256 S HN 0.214 nan 8.310 nan 0.000 0.477 257 L N 2.144 123.356 121.223 -0.019 0.000 2.408 257 L HA 0.728 5.068 4.340 0.000 0.000 0.268 257 L C -1.698 175.176 176.870 0.006 0.000 0.986 257 L CA -0.703 54.136 54.840 -0.002 0.000 0.820 257 L CB 1.787 43.844 42.059 -0.002 0.000 1.303 257 L HN 0.463 nan 8.230 nan 0.000 0.411 258 V N 5.619 125.555 119.914 0.038 0.000 2.409 258 V HA 0.446 4.566 4.120 0.000 0.000 0.290 258 V C -0.194 176.027 176.094 0.212 0.000 1.017 258 V CA -0.445 61.904 62.300 0.082 0.000 0.841 258 V CB 1.607 33.434 31.823 0.005 0.000 1.003 258 V HN 0.584 nan 8.190 nan 0.000 0.426 259 I N 2.294 123.006 120.570 0.236 0.000 2.569 259 I HA 0.833 5.003 4.170 0.000 0.000 0.296 259 I C 0.396 176.595 176.117 0.136 0.000 1.028 259 I CA -0.511 60.919 61.300 0.217 0.000 1.082 259 I CB 2.435 40.478 38.000 0.071 0.000 1.264 259 I HN 0.556 nan 8.210 nan 0.000 0.429 260 S N 3.169 118.762 115.700 -0.178 0.000 2.593 260 S HA 0.540 5.010 4.470 0.000 0.000 0.269 260 S C 0.328 174.701 174.600 -0.378 0.000 1.334 260 S CA 0.026 57.776 58.200 -0.750 0.000 1.015 260 S CB 1.136 63.717 63.200 -1.032 0.000 0.912 260 S HN 0.916 nan 8.310 nan 0.000 0.541 261 T N -1.925 112.395 114.554 -0.390 0.000 2.804 261 T HA 0.464 4.814 4.350 0.000 0.000 0.272 261 T C 0.080 174.664 174.700 -0.194 0.000 0.986 261 T CA -0.253 61.720 62.100 -0.213 0.000 0.999 261 T CB 0.617 69.395 68.868 -0.150 0.000 1.307 261 T HN 0.581 nan 8.240 nan 0.000 0.586 262 D N -0.472 119.854 120.400 -0.123 0.000 2.349 262 D HA 0.117 4.757 4.640 0.000 0.000 0.224 262 D C 0.374 176.622 176.300 -0.086 0.000 1.029 262 D CA -0.068 53.875 54.000 -0.096 0.000 0.879 262 D CB -0.476 40.286 40.800 -0.063 0.000 0.906 262 D HN 0.305 nan 8.370 nan 0.000 0.528 263 V N 1.674 121.530 119.914 -0.097 0.000 2.394 263 V HA 0.107 4.227 4.120 0.000 0.000 0.282 263 V C 0.047 176.084 176.094 -0.095 0.000 1.031 263 V CA -1.007 61.251 62.300 -0.070 0.000 0.881 263 V CB 1.494 33.291 31.823 -0.044 0.000 0.982 263 V HN 0.014 nan 8.190 nan 0.000 0.451 264 D N 3.972 124.338 120.400 -0.057 0.000 2.487 264 D HA 0.259 4.899 4.640 0.000 0.000 0.243 264 D C 1.259 177.545 176.300 -0.024 0.000 1.154 264 D CA 1.705 55.679 54.000 -0.043 0.000 0.876 264 D CB 1.218 42.024 40.800 0.010 0.000 1.161 264 D HN 0.996 nan 8.370 nan 0.000 0.478 265 G N 2.731 111.508 108.800 -0.038 0.000 2.205 265 G HA2 -0.306 3.654 3.960 0.000 0.000 0.261 265 G HA3 -0.306 3.654 3.960 0.000 0.000 0.261 265 G C 0.378 175.313 174.900 0.058 0.000 0.980 265 G CA 0.427 45.553 45.100 0.042 0.000 0.632 265 G HN 0.592 nan 8.290 nan 0.000 0.533 266 E N -0.345 119.797 120.200 -0.098 0.000 2.216 266 E HA 0.562 4.912 4.350 0.000 0.000 0.279 266 E C -0.610 175.858 176.600 -0.221 0.000 0.997 266 E CA -1.044 55.332 56.400 -0.040 0.000 0.817 266 E CB 0.669 30.345 29.700 -0.039 0.000 1.096 266 E HN 0.291 nan 8.360 nan 0.000 0.393 267 W N 1.791 123.073 121.300 -0.030 0.000 2.962 267 W HA 0.349 5.009 4.660 0.000 0.000 0.341 267 W C -0.563 175.919 176.519 -0.062 0.000 1.155 267 W CA -0.639 56.681 57.345 -0.042 0.000 1.165 267 W CB 1.609 31.042 29.460 -0.045 0.000 1.435 267 W HN 0.406 nan 8.180 nan 0.000 0.546 268 Q N 1.181 121.075 119.800 0.157 0.000 2.333 268 Q HA 0.647 4.987 4.340 0.000 0.000 0.267 268 Q C -1.420 174.558 176.000 -0.037 0.000 1.012 268 Q CA -0.603 55.208 55.803 0.014 0.000 0.824 268 Q CB 1.984 30.717 28.738 -0.008 0.000 1.290 268 Q HN 0.377 nan 8.270 nan 0.000 0.449 269 V N 5.114 124.894 119.914 -0.224 0.000 2.370 269 V HA 0.390 4.511 4.120 0.000 0.000 0.283 269 V C -0.691 175.261 176.094 -0.237 0.000 1.023 269 V CA -0.758 61.373 62.300 -0.281 0.000 0.857 269 V CB 1.311 32.770 31.823 -0.607 0.000 0.985 269 V HN 0.645 nan 8.190 nan 0.000 0.443 270 L N 4.735 125.884 121.223 -0.124 0.000 2.325 270 L HA 0.632 4.972 4.340 0.000 0.000 0.281 270 L C 0.121 176.935 176.870 -0.094 0.000 1.004 270 L CA 0.103 54.886 54.840 -0.096 0.000 0.823 270 L CB 1.482 43.505 42.059 -0.060 0.000 1.236 270 L HN 0.800 nan 8.230 nan 0.000 0.415 271 T N 2.908 117.392 114.554 -0.117 0.000 2.848 271 T HA 0.540 4.890 4.350 0.000 0.000 0.285 271 T C -0.154 174.414 174.700 -0.220 0.000 0.995 271 T CA -0.784 61.225 62.100 -0.152 0.000 0.970 271 T CB 1.379 70.153 68.868 -0.155 0.000 0.976 271 T HN 0.574 nan 8.240 nan 0.000 0.441 272 R N 3.291 123.664 120.500 -0.211 0.000 2.216 272 R HA 0.288 4.628 4.340 0.000 0.000 0.332 272 R C 1.566 177.636 176.300 -0.384 0.000 1.056 272 R CA -0.057 55.907 56.100 -0.228 0.000 0.901 272 R CB 0.649 30.862 30.300 -0.145 0.000 1.039 272 R HN 0.910 nan 8.270 nan 0.000 0.456 273 T N -0.787 113.466 114.554 -0.500 0.000 3.113 273 T HA 0.200 4.550 4.350 0.000 0.000 0.256 273 T C 0.904 175.346 174.700 -0.430 0.000 1.131 273 T CA 0.298 61.915 62.100 -0.805 0.000 1.074 273 T CB 0.343 68.670 68.868 -0.901 0.000 0.944 273 T HN 0.702 nan 8.240 nan 0.000 0.516 274 G N 0.399 109.052 108.800 -0.245 0.000 2.336 274 G HA2 0.246 4.206 3.960 0.000 0.000 0.300 274 G HA3 0.246 4.206 3.960 0.000 0.000 0.300 274 G C -1.680 173.174 174.900 -0.076 0.000 1.375 274 G CA -0.986 44.032 45.100 -0.137 0.000 0.885 274 G HN 0.286 nan 8.290 nan 0.000 0.599 275 E N 0.150 120.324 120.200 -0.043 0.000 2.491 275 E HA 0.367 4.717 4.350 0.000 0.000 0.250 275 E C 1.492 178.095 176.600 0.005 0.000 1.061 275 E CA 1.348 57.742 56.400 -0.010 0.000 0.942 275 E CB -0.282 29.422 29.700 0.008 0.000 0.957 275 E HN 2.192 nan 8.360 nan 0.000 0.480 276 G N 3.595 112.405 108.800 0.016 0.000 2.189 276 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 276 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 276 G C 0.024 174.941 174.900 0.028 0.000 0.975 276 G CA 0.435 45.556 45.100 0.036 0.000 0.644 276 G HN 0.424 nan 8.290 nan 0.000 0.537 277 L N 0.113 121.340 121.223 0.007 0.000 2.469 277 L HA 0.513 4.853 4.340 0.000 0.000 0.253 277 L C 1.191 178.059 176.870 -0.004 0.000 1.143 277 L CA -0.490 54.363 54.840 0.020 0.000 0.804 277 L CB 0.266 42.331 42.059 0.009 0.000 1.214 277 L HN 0.341 nan 8.230 nan 0.000 0.476 278 Q N 0.361 120.170 119.800 0.015 0.000 2.373 278 Q HA 0.227 4.567 4.340 0.000 0.000 0.255 278 Q C -0.256 175.708 176.000 -0.061 0.000 0.980 278 Q CA -0.098 55.703 55.803 -0.003 0.000 0.882 278 Q CB 0.719 29.478 28.738 0.035 0.000 1.249 278 Q HN 0.280 nan 8.270 nan 0.000 0.438 279 R N 3.017 123.484 120.500 -0.055 0.000 2.221 279 R HA 0.314 4.655 4.340 0.000 0.000 0.327 279 R C -0.935 175.326 176.300 -0.065 0.000 1.033 279 R CA -0.208 55.841 56.100 -0.084 0.000 0.887 279 R CB 0.301 30.563 30.300 -0.062 0.000 1.057 279 R HN 0.551 nan 8.270 nan 0.000 0.455 280 L N 2.226 123.394 121.223 -0.091 0.000 2.387 280 L HA 0.538 4.878 4.340 0.000 0.000 0.266 280 L C 0.339 177.187 176.870 -0.037 0.000 1.059 280 L CA -0.725 54.093 54.840 -0.037 0.000 0.801 280 L CB 1.901 43.952 42.059 -0.014 0.000 1.223 280 L HN 0.626 nan 8.230 nan 0.000 0.456 281 T N 0.248 114.800 114.554 -0.002 0.000 2.956 281 T HA 0.518 4.868 4.350 0.000 0.000 0.312 281 T C -1.333 173.377 174.700 0.017 0.000 1.151 281 T CA -0.505 61.573 62.100 -0.037 0.000 1.024 281 T CB 0.943 69.790 68.868 -0.036 0.000 1.140 281 T HN 0.870 nan 8.240 nan 0.000 0.473 282 H N 0.597 119.592 119.070 -0.124 0.000 2.990 282 H HA 0.631 5.187 4.556 0.000 0.000 0.336 282 H C -1.506 173.763 175.328 -0.099 0.000 1.306 282 H CA -0.752 55.198 56.048 -0.164 0.000 1.118 282 H CB 1.340 30.810 29.762 -0.486 0.000 1.856 282 H HN 0.540 nan 8.280 nan 0.000 0.538 283 T N 1.669 116.267 114.554 0.074 0.000 2.918 283 T HA 0.485 4.835 4.350 0.000 0.000 0.286 283 T C -0.555 174.253 174.700 0.179 0.000 1.026 283 T CA -0.661 61.482 62.100 0.071 0.000 1.031 283 T CB 1.298 70.217 68.868 0.084 0.000 1.046 283 T HN 0.253 nan 8.240 nan 0.000 0.479 284 L N 2.710 124.035 121.223 0.170 0.000 2.386 284 L HA 0.510 4.850 4.340 0.000 0.000 0.271 284 L C -0.591 176.389 176.870 0.183 0.000 0.993 284 L CA -0.593 54.371 54.840 0.207 0.000 0.819 284 L CB 2.086 44.264 42.059 0.198 0.000 1.294 284 L HN 0.487 nan 8.230 nan 0.000 0.414 285 Q N 1.722 121.603 119.800 0.134 0.000 2.309 285 Q HA 0.810 5.150 4.340 0.000 0.000 0.264 285 Q C -0.372 175.521 176.000 -0.178 0.000 1.008 285 Q CA -0.506 55.341 55.803 0.074 0.000 0.853 285 Q CB 2.372 31.218 28.738 0.179 0.000 1.314 285 Q HN 0.756 nan 8.270 nan 0.000 0.448 286 T N -2.155 112.262 114.554 -0.228 0.000 2.864 286 T HA 0.868 5.218 4.350 0.000 0.000 0.299 286 T C -0.587 173.915 174.700 -0.331 0.000 1.166 286 T CA -0.736 61.100 62.100 -0.440 0.000 1.007 286 T CB 1.755 70.505 68.868 -0.197 0.000 1.219 286 T HN 0.597 nan 8.240 nan 0.000 0.506 287 S N 0.044 115.561 115.700 -0.305 0.000 2.550 287 S HA 0.642 5.112 4.470 0.000 0.000 0.270 287 S C -1.837 172.682 174.600 -0.135 0.000 1.145 287 S CA -1.023 57.128 58.200 -0.082 0.000 0.852 287 S CB 0.737 64.052 63.200 0.193 0.000 1.119 287 S HN 0.722 nan 8.310 nan 0.000 0.465 288 Y N 0.940 121.285 120.300 0.074 0.000 2.310 288 Y HA 0.678 5.229 4.550 0.000 0.000 0.326 288 Y C 1.279 177.209 175.900 0.051 0.000 1.151 288 Y CA 0.743 58.877 58.100 0.057 0.000 1.195 288 Y CB 1.456 39.946 38.460 0.051 0.000 1.210 288 Y HN 1.097 nan 8.280 nan 0.000 0.483 289 G N 0.885 109.817 108.800 0.221 0.000 3.134 289 G HA2 0.251 4.211 3.960 0.000 0.000 0.158 289 G HA3 0.251 4.211 3.960 0.000 0.000 0.158 289 G C -0.978 173.966 174.900 0.073 0.000 1.334 289 G CA -0.631 44.540 45.100 0.119 0.000 1.001 289 G HN 0.542 nan 8.290 nan 0.000 0.600 290 E N -0.482 119.718 120.200 -0.001 0.000 2.313 290 E HA 0.272 4.622 4.350 0.000 0.000 0.272 290 E C -0.245 176.304 176.600 -0.085 0.000 1.038 290 E CA -0.488 55.823 56.400 -0.147 0.000 0.863 290 E CB 0.204 29.731 29.700 -0.287 0.000 1.060 290 E HN 0.545 nan 8.360 nan 0.000 0.402 291 H N 2.061 121.147 119.070 0.027 0.000 2.820 291 H HA -0.168 4.388 4.556 0.000 0.000 0.295 291 H C 0.064 175.409 175.328 0.027 0.000 1.187 291 H CA 0.882 56.939 56.048 0.015 0.000 1.144 291 H CB -2.054 27.715 29.762 0.013 0.000 1.354 291 H HN 0.580 nan 8.280 nan 0.000 0.395 292 S N -2.779 112.985 115.700 0.108 0.000 3.476 292 S HA -0.176 4.294 4.470 0.000 0.000 0.309 292 S C 0.753 175.538 174.600 0.308 0.000 1.222 292 S CA 0.681 58.958 58.200 0.129 0.000 0.922 292 S CB -1.262 61.947 63.200 0.014 0.000 1.023 292 S HN 0.378 nan 8.310 nan 0.000 0.591 293 V N 2.593 122.649 119.914 0.237 0.000 2.508 293 V HA 0.252 4.372 4.120 0.000 0.000 0.281 293 V C 0.597 176.794 176.094 0.172 0.000 1.041 293 V CA -0.087 62.317 62.300 0.174 0.000 1.016 293 V CB 1.204 33.098 31.823 0.119 0.000 0.984 293 V HN 0.472 nan 8.190 nan 0.000 0.478 294 L N 5.402 126.667 121.223 0.071 0.000 2.325 294 L HA 0.592 4.932 4.340 0.000 0.000 0.279 294 L C 0.050 176.862 176.870 -0.096 0.000 1.054 294 L CA 0.318 55.084 54.840 -0.123 0.000 0.804 294 L CB 1.900 43.810 42.059 -0.248 0.000 1.200 294 L HN 0.683 nan 8.230 nan 0.000 0.436 295 T N 5.484 119.968 114.554 -0.117 0.000 2.841 295 T HA 0.535 4.885 4.350 0.000 0.000 0.283 295 T C -0.048 174.579 174.700 -0.121 0.000 1.000 295 T CA -0.311 61.763 62.100 -0.044 0.000 0.977 295 T CB 1.526 70.439 68.868 0.074 0.000 0.979 295 T HN 0.385 nan 8.240 nan 0.000 0.446 296 I N 4.307 124.862 120.570 -0.026 0.000 2.304 296 I HA 0.254 4.424 4.170 0.000 0.000 0.291 296 I C 0.333 176.549 176.117 0.165 0.000 1.018 296 I CA -0.925 60.376 61.300 0.001 0.000 1.260 296 I CB 0.544 38.620 38.000 0.126 0.000 1.390 296 I HN 0.544 nan 8.210 nan 0.000 0.475 297 H N 3.911 123.052 119.070 0.120 0.000 2.771 297 H HA 0.258 4.814 4.556 0.000 0.000 0.364 297 H C 0.270 175.626 175.328 0.046 0.000 1.133 297 H CA -0.389 55.706 56.048 0.078 0.000 1.423 297 H CB 0.719 30.516 29.762 0.059 0.000 1.425 297 H HN 0.545 nan 8.280 nan 0.000 0.606 298 T N -1.276 113.338 114.554 0.101 0.000 2.881 298 T HA 0.415 4.765 4.350 0.000 0.000 0.291 298 T C 0.319 174.996 174.700 -0.038 0.000 0.990 298 T CA -0.857 61.206 62.100 -0.062 0.000 0.976 298 T CB 0.999 69.698 68.868 -0.281 0.000 0.970 298 T HN 0.651 nan 8.240 nan 0.000 0.438 307 A N 1.536 124.377 122.820 0.035 0.000 2.351 307 A HA 0.671 4.991 4.320 0.000 0.000 0.257 307 A C -0.008 177.583 177.584 0.011 0.000 1.087 307 A CA 0.255 52.304 52.037 0.020 0.000 0.798 307 A CB 0.586 19.600 19.000 0.023 0.000 1.033 307 A HN 1.026 nan 8.150 nan 0.000 0.488 308 S N 1.381 117.081 115.700 0.000 0.000 2.707 308 S HA 0.619 5.089 4.470 0.000 0.000 0.303 308 S C 0.249 174.846 174.600 -0.004 0.000 1.132 308 S CA -0.089 58.109 58.200 -0.003 0.000 1.046 308 S CB 0.854 64.047 63.200 -0.010 0.000 1.004 308 S HN 1.607 nan 8.310 nan 0.000 0.483 309 G N 1.843 110.643 108.800 -0.001 0.000 2.720 309 G HA2 0.132 4.092 3.960 0.000 0.000 0.237 309 G HA3 0.132 4.092 3.960 0.000 0.000 0.237 309 G C 0.578 175.476 174.900 -0.003 0.000 1.239 309 G CA -0.487 44.613 45.100 -0.000 0.000 0.847 309 G HN 0.877 nan 8.290 nan 0.000 0.593 310 K N 0.466 120.865 120.400 -0.002 0.000 2.283 310 K HA -0.031 4.289 4.320 0.000 0.000 0.202 310 K C 2.582 179.181 176.600 -0.002 0.000 1.048 310 K CA 1.249 57.534 56.287 -0.003 0.000 0.948 310 K CB -0.161 32.339 32.500 -0.000 0.000 0.742 310 K HN 0.483 nan 8.250 nan 0.000 0.458 311 A N 1.115 123.935 122.820 -0.001 0.000 1.872 311 A HA -0.072 4.248 4.320 0.000 0.000 0.214 311 A C 1.943 179.526 177.584 -0.002 0.000 1.187 311 A CA 1.066 53.102 52.037 -0.000 0.000 0.614 311 A CB -0.412 18.588 19.000 0.001 0.000 0.826 311 A HN 0.287 nan 8.150 nan 0.000 0.442 312 I N -0.564 120.005 120.570 -0.003 0.000 2.454 312 I HA -0.234 3.936 4.170 0.000 0.000 0.254 312 I C 2.684 178.797 176.117 -0.007 0.000 1.156 312 I CA 1.096 62.393 61.300 -0.004 0.000 1.433 312 I CB -0.337 37.660 38.000 -0.004 0.000 1.082 312 I HN 0.364 nan 8.210 nan 0.000 0.432 313 Q N 0.960 120.756 119.800 -0.007 0.000 2.050 313 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 313 Q C 2.183 178.180 176.000 -0.006 0.000 0.980 313 Q CA 2.106 57.904 55.803 -0.009 0.000 0.840 313 Q CB -0.246 28.486 28.738 -0.010 0.000 0.898 313 Q HN 0.416 nan 8.270 nan 0.000 0.424 314 T N 0.412 114.964 114.554 -0.003 0.000 2.995 314 T HA -0.020 4.330 4.350 0.000 0.000 0.269 314 T C 1.856 176.554 174.700 -0.003 0.000 1.091 314 T CA 0.771 62.870 62.100 -0.001 0.000 1.128 314 T CB 0.049 68.918 68.868 0.001 0.000 0.891 314 T HN 0.050 nan 8.240 nan 0.000 0.492 315 V N 0.937 120.849 119.914 -0.004 0.000 2.626 315 V HA -0.068 4.052 4.120 0.000 0.000 0.252 315 V C 2.193 178.283 176.094 -0.008 0.000 1.067 315 V CA 1.068 63.365 62.300 -0.006 0.000 1.081 315 V CB -0.438 31.381 31.823 -0.006 0.000 0.686 315 V HN 0.381 nan 8.190 nan 0.000 0.468 316 I N -0.665 119.900 120.570 -0.009 0.000 2.500 316 I HA -0.063 4.107 4.170 0.000 0.000 0.252 316 I C 2.344 178.457 176.117 -0.007 0.000 1.142 316 I CA 1.232 62.526 61.300 -0.010 0.000 1.451 316 I CB -0.376 37.617 38.000 -0.011 0.000 1.093 316 I HN 0.102 nan 8.210 nan 0.000 0.430 317 K N 0.879 121.277 120.400 -0.003 0.000 2.057 317 K HA -0.103 4.218 4.320 0.000 0.000 0.206 317 K C 1.547 178.147 176.600 0.000 0.000 1.050 317 K CA 1.399 57.686 56.287 0.001 0.000 0.935 317 K CB -0.885 31.617 32.500 0.003 0.000 0.715 317 K HN 0.492 nan 8.250 nan 0.000 0.439 318 N N 0.947 119.645 118.700 -0.002 0.000 2.609 318 N HA -0.121 4.619 4.740 0.000 0.000 0.190 318 N C 0.754 176.260 175.510 -0.006 0.000 1.157 318 N CA 0.974 54.023 53.050 -0.003 0.000 0.918 318 N CB -0.225 38.260 38.487 -0.003 0.000 0.978 318 N HN 0.094 nan 8.380 nan 0.000 0.448 319 D N 0.872 121.266 120.400 -0.010 0.000 2.117 319 D HA -0.103 4.537 4.640 0.000 0.000 0.198 319 D C 1.486 177.779 176.300 -0.013 0.000 0.982 319 D CA 1.029 55.019 54.000 -0.017 0.000 0.828 319 D CB -0.060 40.725 40.800 -0.024 0.000 0.967 319 D HN 0.490 nan 8.370 nan 0.000 0.464 320 E N 0.122 120.320 120.200 -0.004 0.000 2.152 320 E HA -0.026 4.324 4.350 0.000 0.000 0.192 320 E C 1.114 177.716 176.600 0.003 0.000 0.983 320 E CA -0.061 56.341 56.400 0.003 0.000 0.818 320 E CB 0.270 29.977 29.700 0.012 0.000 0.758 320 E HN 0.274 nan 8.360 nan 0.000 0.467 321 L N 0.000 121.224 121.223 0.002 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