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_H 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 HSVLTIHTSK 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 0.000 176.197 176.300 -0.171 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 I N -0.638 119.810 120.570 -0.203 0.000 2.499 2 I HA 0.620 4.791 4.170 0.000 0.000 0.296 2 I C -1.086 174.818 176.117 -0.356 0.000 0.992 2 I CA -0.397 60.807 61.300 -0.159 0.000 1.297 2 I CB 1.212 39.166 38.000 -0.076 0.000 1.410 2 I HN 0.592 nan 8.210 nan 0.000 0.507 3 H N 5.838 124.854 119.070 -0.090 0.000 2.569 3 H HA 0.581 5.137 4.556 0.000 0.000 0.357 3 H C -0.832 174.225 175.328 -0.451 0.000 1.153 3 H CA -0.633 55.256 56.048 -0.265 0.000 1.193 3 H CB 2.543 32.133 29.762 -0.286 0.000 1.602 3 H HN 0.518 nan 8.280 nan 0.000 0.523 4 L N 2.603 123.584 121.223 -0.404 0.000 2.331 4 L HA 0.440 4.780 4.340 0.000 0.000 0.275 4 L C -1.044 175.512 176.870 -0.524 0.000 1.022 4 L CA -0.755 53.882 54.840 -0.339 0.000 0.812 4 L CB 0.925 42.899 42.059 -0.142 0.000 1.257 4 L HN 0.476 nan 8.230 nan 0.000 0.435 5 Y N -0.442 119.914 120.300 0.093 0.000 2.597 5 Y HA 0.468 5.018 4.550 0.000 0.000 0.340 5 Y C -0.739 175.201 175.900 0.067 0.000 1.097 5 Y CA -1.441 56.724 58.100 0.108 0.000 1.037 5 Y CB 1.796 40.356 38.460 0.167 0.000 1.305 5 Y HN 0.641 nan 8.280 nan 0.000 0.463 6 D N -0.649 119.913 120.400 0.271 0.000 2.566 6 D HA 0.596 5.236 4.640 0.000 0.000 0.254 6 D C 0.617 177.022 176.300 0.176 0.000 1.090 6 D CA -0.487 53.607 54.000 0.156 0.000 1.034 6 D CB 0.992 41.856 40.800 0.108 0.000 1.434 6 D HN 0.605 nan 8.370 nan 0.000 0.509 7 A N 0.171 123.061 122.820 0.117 0.000 1.927 7 A HA -0.264 4.056 4.320 0.000 0.000 0.220 7 A C 1.805 179.482 177.584 0.155 0.000 1.185 7 A CA 1.847 53.962 52.037 0.131 0.000 0.639 7 A CB -0.780 18.269 19.000 0.080 0.000 0.820 7 A HN 0.565 nan 8.150 nan 0.000 0.451 8 K N -0.075 120.397 120.400 0.121 0.000 2.001 8 K HA -0.112 4.208 4.320 0.000 0.000 0.208 8 K C 2.511 179.180 176.600 0.115 0.000 1.048 8 K CA 1.628 57.974 56.287 0.098 0.000 0.932 8 K CB -0.292 32.252 32.500 0.074 0.000 0.715 8 K HN 0.670 nan 8.250 nan 0.000 0.437 9 S N 0.986 116.786 115.700 0.167 0.000 2.382 9 S HA -0.182 4.288 4.470 0.000 0.000 0.228 9 S C 1.937 176.654 174.600 0.195 0.000 1.027 9 S CA 0.921 59.246 58.200 0.209 0.000 0.991 9 S CB -0.605 62.777 63.200 0.304 0.000 0.823 9 S HN 0.281 nan 8.310 nan 0.000 0.469 10 F N 3.149 123.115 119.950 0.027 0.000 2.134 10 F HA 0.120 4.647 4.527 0.000 0.000 0.299 10 F C 2.566 178.292 175.800 -0.124 0.000 1.097 10 F CA 0.678 58.565 58.000 -0.188 0.000 1.264 10 F CB -1.006 37.890 39.000 -0.174 0.000 1.001 10 F HN 0.275 nan 8.300 nan 0.000 0.479 11 A N 0.236 123.012 122.820 -0.074 0.000 1.940 11 A HA -0.215 4.105 4.320 0.000 0.000 0.219 11 A C 2.292 179.774 177.584 -0.171 0.000 1.176 11 A CA 1.875 53.823 52.037 -0.148 0.000 0.631 11 A CB -0.686 18.302 19.000 -0.020 0.000 0.814 11 A HN 0.453 nan 8.150 nan 0.000 0.446 12 K N -0.968 119.375 120.400 -0.095 0.000 2.057 12 K HA -0.111 4.209 4.320 0.000 0.000 0.207 12 K C 1.965 178.504 176.600 -0.102 0.000 1.049 12 K CA 1.347 57.596 56.287 -0.064 0.000 0.931 12 K CB -0.408 32.089 32.500 -0.005 0.000 0.714 12 K HN 0.414 nan 8.250 nan 0.000 0.440 13 L N 1.655 122.779 121.223 -0.164 0.000 1.989 13 L HA -0.201 4.139 4.340 0.000 0.000 0.211 13 L C 2.166 178.895 176.870 -0.235 0.000 1.071 13 L CA 1.747 56.472 54.840 -0.192 0.000 0.749 13 L CB -0.335 41.539 42.059 -0.308 0.000 0.890 13 L HN 0.041 nan 8.230 nan 0.000 0.431 14 R N -0.065 120.189 120.500 -0.411 0.000 2.105 14 R HA -0.095 4.245 4.340 0.000 0.000 0.239 14 R C 2.191 178.429 176.300 -0.103 0.000 1.135 14 R CA 1.378 57.291 56.100 -0.311 0.000 0.967 14 R CB -1.184 28.848 30.300 -0.447 0.000 0.861 14 R HN 0.601 nan 8.270 nan 0.000 0.442 15 A N 0.879 123.639 122.820 -0.100 0.000 1.898 15 A HA -0.041 4.279 4.320 0.000 0.000 0.216 15 A C 2.380 180.004 177.584 0.066 0.000 1.181 15 A CA 1.699 53.723 52.037 -0.021 0.000 0.620 15 A CB -0.518 18.453 19.000 -0.048 0.000 0.819 15 A HN 0.340 nan 8.150 nan 0.000 0.442 16 A N -0.569 122.269 122.820 0.030 0.000 1.902 16 A HA -0.204 4.116 4.320 0.000 0.000 0.217 16 A C 2.120 179.771 177.584 0.110 0.000 1.181 16 A CA 1.671 53.748 52.037 0.066 0.000 0.623 16 A CB -0.582 18.441 19.000 0.038 0.000 0.818 16 A HN 0.652 nan 8.150 nan 0.000 0.443 17 Q N -2.042 117.806 119.800 0.080 0.000 2.084 17 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 17 Q C 2.015 178.102 176.000 0.145 0.000 0.978 17 Q CA 1.781 57.635 55.803 0.086 0.000 0.844 17 Q CB -0.384 28.367 28.738 0.021 0.000 0.898 17 Q HN 0.821 nan 8.270 nan 0.000 0.426 18 Y N 0.919 121.263 120.300 0.073 0.000 2.181 18 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 18 Y C 2.227 178.269 175.900 0.237 0.000 1.146 18 Y CA 1.426 59.636 58.100 0.184 0.000 1.164 18 Y CB -0.278 38.254 38.460 0.120 0.000 0.982 18 Y HN 0.099 nan 8.280 nan 0.000 0.515 19 A N 0.244 123.259 122.820 0.324 0.000 1.930 19 A HA -0.066 4.254 4.320 0.000 0.000 0.217 19 A C 2.368 180.029 177.584 0.128 0.000 1.175 19 A CA 1.485 53.655 52.037 0.222 0.000 0.627 19 A CB -1.406 17.699 19.000 0.176 0.000 0.815 19 A HN 0.571 nan 8.150 nan 0.000 0.443 20 A N -1.732 121.171 122.820 0.139 0.000 2.024 20 A HA -0.024 4.296 4.320 0.000 0.000 0.220 20 A C 1.903 179.511 177.584 0.041 0.000 1.164 20 A CA 1.706 53.826 52.037 0.138 0.000 0.643 20 A CB -0.506 18.598 19.000 0.173 0.000 0.806 20 A HN 0.729 nan 8.150 nan 0.000 0.451 21 F N -1.577 118.275 119.950 -0.163 0.000 2.419 21 F HA 0.152 4.679 4.527 0.000 0.000 0.283 21 F C 2.334 177.928 175.800 -0.342 0.000 1.044 21 F CA 1.005 58.820 58.000 -0.309 0.000 1.376 21 F CB -0.009 38.692 39.000 -0.498 0.000 1.131 21 F HN 0.270 nan 8.300 nan 0.000 0.585 22 H N -0.879 118.050 119.070 -0.236 0.000 2.415 22 H HA 0.034 4.590 4.556 0.000 0.000 0.297 22 H C 1.981 177.210 175.328 -0.165 0.000 1.048 22 H CA 2.060 57.945 56.048 -0.272 0.000 1.365 22 H CB -0.355 29.217 29.762 -0.318 0.000 1.421 22 H HN 0.375 nan 8.280 nan 0.000 0.533 23 T N -2.475 112.104 114.554 0.041 0.000 2.964 23 T HA 0.052 4.402 4.350 0.000 0.000 0.249 23 T C 0.568 175.275 174.700 0.011 0.000 1.000 23 T CA -0.368 61.755 62.100 0.038 0.000 0.992 23 T CB 0.264 69.186 68.868 0.090 0.000 1.087 23 T HN -0.116 nan 8.240 nan 0.000 0.489 24 D N 2.628 123.035 120.400 0.012 0.000 2.390 24 D HA 0.476 5.116 4.640 0.000 0.000 0.236 24 D C 0.270 176.571 176.300 0.001 0.000 1.189 24 D CA 0.301 54.317 54.000 0.026 0.000 0.887 24 D CB 0.528 41.368 40.800 0.068 0.000 1.198 24 D HN 0.575 nan 8.370 nan 0.000 0.444 25 A N 2.178 125.011 122.820 0.022 0.000 2.409 25 A HA 0.380 4.700 4.320 0.000 0.000 0.267 25 A C -2.167 175.432 177.584 0.025 0.000 1.127 25 A CA -1.153 50.894 52.037 0.017 0.000 0.795 25 A CB -0.058 18.960 19.000 0.029 0.000 1.061 25 A HN 0.305 nan 8.150 nan 0.000 0.502 26 P HA 0.149 nan 4.420 nan 0.000 0.260 26 P C 1.114 178.445 177.300 0.052 0.000 1.172 26 P CA 2.125 65.228 63.100 0.005 0.000 0.760 26 P CB 0.469 32.167 31.700 -0.003 0.000 0.773 27 G N 2.831 111.680 108.800 0.083 0.000 2.179 27 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 27 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 27 G C 1.307 176.339 174.900 0.220 0.000 0.977 27 G CA 0.607 45.794 45.100 0.145 0.000 0.641 27 G HN 0.562 nan 8.290 nan 0.000 0.533 28 S N -1.220 114.588 115.700 0.180 0.000 2.402 28 S HA -0.095 4.375 4.470 0.000 0.000 0.229 28 S C 1.855 176.596 174.600 0.235 0.000 1.021 28 S CA 1.404 59.706 58.200 0.170 0.000 0.974 28 S CB -0.444 62.822 63.200 0.110 0.000 0.800 28 S HN 0.755 nan 8.310 nan 0.000 0.484 29 W N 1.755 123.102 121.300 0.078 0.000 2.358 29 W HA -0.107 4.553 4.660 0.000 0.000 0.303 29 W C 1.890 178.479 176.519 0.116 0.000 1.208 29 W CA 0.961 58.349 57.345 0.072 0.000 1.274 29 W CB -0.791 28.698 29.460 0.048 0.000 1.138 29 W HN 0.376 nan 8.180 nan 0.000 0.515 30 F N 2.346 122.496 119.950 0.333 0.000 2.095 30 F HA -0.275 4.252 4.527 0.000 0.000 0.298 30 F C 2.073 177.932 175.800 0.098 0.000 1.104 30 F CA 2.607 60.723 58.000 0.194 0.000 1.232 30 F CB -0.812 38.261 39.000 0.121 0.000 0.987 30 F HN -0.263 nan 8.300 nan 0.000 0.475 31 D N -1.029 119.444 120.400 0.121 0.000 2.149 31 D HA -0.235 4.405 4.640 0.000 0.000 0.198 31 D C 2.315 178.547 176.300 -0.114 0.000 0.990 31 D CA 1.578 55.562 54.000 -0.026 0.000 0.839 31 D CB -0.724 40.126 40.800 0.084 0.000 0.948 31 D HN 0.482 nan 8.370 nan 0.000 0.460 32 H N 0.498 119.479 119.070 -0.148 0.000 2.357 32 H HA -0.087 4.469 4.556 0.000 0.000 0.301 32 H C 1.840 176.999 175.328 -0.281 0.000 1.082 32 H CA 2.181 58.098 56.048 -0.219 0.000 1.342 32 H CB 0.180 29.772 29.762 -0.283 0.000 1.389 32 H HN 0.217 nan 8.280 nan 0.000 0.511 33 T N -2.076 112.327 114.554 -0.252 0.000 2.951 33 T HA -0.034 4.316 4.350 0.000 0.000 0.268 33 T C 2.328 176.776 174.700 -0.418 0.000 1.073 33 T CA 1.095 62.993 62.100 -0.338 0.000 1.134 33 T CB -0.406 68.306 68.868 -0.259 0.000 0.884 33 T HN 0.118 nan 8.240 nan 0.000 0.479 34 S N 1.376 116.787 115.700 -0.481 0.000 2.368 34 S HA 0.066 4.537 4.470 0.000 0.000 0.225 34 S C 2.405 176.816 174.600 -0.316 0.000 1.030 34 S CA 1.157 59.087 58.200 -0.449 0.000 0.999 34 S CB -1.098 61.802 63.200 -0.500 0.000 0.844 34 S HN 0.775 nan 8.310 nan 0.000 0.459 35 G N 1.334 109.942 108.800 -0.321 0.000 2.446 35 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 35 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 35 G C 1.480 176.211 174.900 -0.282 0.000 1.168 35 G CA 1.174 46.106 45.100 -0.280 0.000 0.771 35 G HN 0.420 nan 8.290 nan 0.000 0.551 36 V N 0.996 120.689 119.914 -0.368 0.000 2.287 36 V HA -0.161 3.959 4.120 0.000 0.000 0.248 36 V C 2.947 178.920 176.094 -0.200 0.000 1.053 36 V CA 1.654 63.780 62.300 -0.290 0.000 1.027 36 V CB -0.513 31.118 31.823 -0.320 0.000 0.646 36 V HN 0.347 nan 8.190 nan 0.000 0.447 37 L N -0.288 120.806 121.223 -0.214 0.000 2.083 37 L HA -0.210 4.130 4.340 0.000 0.000 0.209 37 L C 2.559 179.366 176.870 -0.105 0.000 1.083 37 L CA 1.693 56.447 54.840 -0.143 0.000 0.752 37 L CB -0.655 41.312 42.059 -0.154 0.000 0.899 37 L HN 0.409 nan 8.230 nan 0.000 0.433 38 E N -0.347 119.777 120.200 -0.127 0.000 2.265 38 E HA -0.176 4.174 4.350 0.000 0.000 0.196 38 E C 2.144 178.698 176.600 -0.077 0.000 0.996 38 E CA 1.316 57.659 56.400 -0.094 0.000 0.832 38 E CB -0.070 29.567 29.700 -0.104 0.000 0.756 38 E HN 0.522 nan 8.360 nan 0.000 0.491 39 S N 0.231 115.877 115.700 -0.090 0.000 2.561 39 S HA 0.015 4.485 4.470 0.000 0.000 0.225 39 S C 0.937 175.510 174.600 -0.046 0.000 0.977 39 S CA -0.298 57.860 58.200 -0.070 0.000 0.926 39 S CB -0.073 63.076 63.200 -0.085 0.000 0.769 39 S HN -0.093 nan 8.310 nan 0.000 0.533 40 V N 2.820 122.710 119.914 -0.040 0.000 2.715 40 V HA 0.106 4.226 4.120 0.000 0.000 0.299 40 V C 1.339 177.430 176.094 -0.006 0.000 1.054 40 V CA -0.132 62.158 62.300 -0.017 0.000 1.077 40 V CB 0.666 32.484 31.823 -0.009 0.000 0.972 40 V HN 0.473 nan 8.190 nan 0.000 0.484 41 E N 1.405 121.610 120.200 0.008 0.000 2.448 41 E HA -0.122 4.228 4.350 0.000 0.000 0.203 41 E C -0.388 176.224 176.600 0.020 0.000 1.046 41 E CA 0.749 57.159 56.400 0.016 0.000 0.871 41 E CB -0.217 29.502 29.700 0.032 0.000 0.790 41 E HN 0.930 nan 8.360 nan 0.000 0.545 42 D N -2.348 118.062 120.400 0.017 0.000 10.405 42 D HA -0.097 4.543 4.640 0.000 0.000 0.309 42 D C 0.640 176.961 176.300 0.035 0.000 2.986 42 D CA 0.998 55.009 54.000 0.018 0.000 2.704 42 D CB -0.655 40.153 40.800 0.014 0.000 1.147 42 D HN 0.224 nan 8.370 nan 0.000 0.881 43 G N 1.009 109.826 108.800 0.030 0.000 2.245 43 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 43 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 43 G C 0.525 175.454 174.900 0.048 0.000 0.985 43 G CA 0.649 45.779 45.100 0.049 0.000 0.625 43 G HN 0.812 nan 8.290 nan 0.000 0.536 44 T N 3.539 118.108 114.554 0.025 0.000 2.794 44 T HA 0.494 4.844 4.350 0.000 0.000 0.296 44 T C -2.204 172.416 174.700 -0.132 0.000 0.949 44 T CA -0.609 61.476 62.100 -0.025 0.000 1.101 44 T CB 1.731 70.615 68.868 0.028 0.000 0.905 44 T HN 0.089 nan 8.240 nan 0.000 0.516 45 P HA 0.091 nan 4.420 nan 0.000 0.267 45 P C 0.701 177.944 177.300 -0.095 0.000 1.205 45 P CA -0.171 62.772 63.100 -0.262 0.000 0.765 45 P CB 0.570 32.000 31.700 -0.450 0.000 0.828 46 V N 1.774 121.688 119.914 -0.001 0.000 3.473 46 V HA 0.367 4.487 4.120 0.000 0.000 0.253 46 V C 0.228 176.418 176.094 0.160 0.000 1.340 46 V CA 0.445 62.822 62.300 0.127 0.000 1.103 46 V CB 0.059 32.005 31.823 0.204 0.000 0.881 46 V HN 0.316 nan 8.190 nan 0.000 0.451 47 L N 1.387 122.620 121.223 0.017 0.000 2.455 47 L HA 0.893 5.233 4.340 0.000 0.000 0.264 47 L C -1.147 175.672 176.870 -0.086 0.000 0.968 47 L CA -0.298 54.437 54.840 -0.175 0.000 0.827 47 L CB 2.084 43.920 42.059 -0.371 0.000 1.317 47 L HN 0.312 nan 8.230 nan 0.000 0.407 48 A N 5.704 128.430 122.820 -0.156 0.000 2.356 48 A HA 0.759 5.079 4.320 0.000 0.000 0.310 48 A C -1.504 176.033 177.584 -0.078 0.000 1.075 48 A CA -0.443 51.542 52.037 -0.086 0.000 0.746 48 A CB 1.674 20.600 19.000 -0.123 0.000 1.221 48 A HN 0.703 nan 8.150 nan 0.000 0.443 49 I N 1.657 122.226 120.570 -0.002 0.000 2.769 49 I HA 0.698 4.868 4.170 0.000 0.000 0.298 49 I C 0.436 176.587 176.117 0.058 0.000 1.128 49 I CA -0.707 60.588 61.300 -0.008 0.000 1.031 49 I CB 2.091 40.059 38.000 -0.054 0.000 1.235 49 I HN 0.761 nan 8.210 nan 0.000 0.423 50 G N 5.575 114.423 108.800 0.079 0.000 2.415 50 G HA2 0.497 4.457 3.960 0.000 0.000 0.269 50 G HA3 0.497 4.457 3.960 0.000 0.000 0.269 50 G C -0.319 174.720 174.900 0.232 0.000 1.209 50 G CA -0.329 44.858 45.100 0.145 0.000 0.835 50 G HN 0.630 nan 8.290 nan 0.000 0.534 51 V N 0.452 120.521 119.914 0.257 0.000 3.234 51 V HA 0.496 4.616 4.120 0.000 0.000 0.317 51 V C 1.475 177.771 176.094 0.337 0.000 1.081 51 V CA -0.379 62.131 62.300 0.350 0.000 1.037 51 V CB 1.508 33.515 31.823 0.307 0.000 1.148 51 V HN 0.867 nan 8.190 nan 0.000 0.453 52 E N 1.069 121.491 120.200 0.370 0.000 2.108 52 E HA -0.284 4.066 4.350 0.000 0.000 0.203 52 E C 2.041 178.642 176.600 0.002 0.000 1.022 52 E CA 2.549 58.982 56.400 0.055 0.000 0.823 52 E CB -0.155 29.599 29.700 0.090 0.000 0.744 52 E HN 1.032 nan 8.360 nan 0.000 0.456 53 S N -1.798 113.926 115.700 0.039 0.000 2.447 53 S HA 0.022 4.492 4.470 0.000 0.000 0.233 53 S C 1.620 176.216 174.600 -0.006 0.000 1.006 53 S CA 1.034 59.229 58.200 -0.009 0.000 0.957 53 S CB 0.428 63.600 63.200 -0.047 0.000 0.773 53 S HN 0.575 nan 8.310 nan 0.000 0.507 54 G N 0.370 109.190 108.800 0.033 0.000 2.284 54 G HA2 -0.148 3.812 3.960 0.000 0.000 0.201 54 G HA3 -0.148 3.812 3.960 0.000 0.000 0.201 54 G C -0.263 174.665 174.900 0.047 0.000 0.998 54 G CA -0.006 45.121 45.100 0.045 0.000 0.651 54 G HN 0.502 nan 8.290 nan 0.000 0.489 55 D N 0.888 121.297 120.400 0.016 0.000 2.384 55 D HA 0.643 5.283 4.640 0.000 0.000 0.244 55 D C 0.669 177.053 176.300 0.139 0.000 1.251 55 D CA 1.069 55.081 54.000 0.019 0.000 0.961 55 D CB 1.207 41.902 40.800 -0.175 0.000 1.116 55 D HN 0.867 nan 8.370 nan 0.000 0.484 56 A N 0.281 123.217 122.820 0.193 0.000 2.414 56 A HA 0.666 4.986 4.320 0.000 0.000 0.306 56 A C -0.331 177.352 177.584 0.164 0.000 1.054 56 A CA -0.766 51.370 52.037 0.164 0.000 0.724 56 A CB 0.866 19.916 19.000 0.084 0.000 1.267 56 A HN 0.506 nan 8.150 nan 0.000 0.418 57 I N -0.532 120.067 120.570 0.048 0.000 2.707 57 I HA 0.878 5.048 4.170 0.000 0.000 0.309 57 I C -0.864 175.111 176.117 -0.237 0.000 1.001 57 I CA -1.075 60.125 61.300 -0.167 0.000 1.129 57 I CB 1.810 39.650 38.000 -0.266 0.000 1.308 57 I HN 0.257 nan 8.210 nan 0.000 0.466 58 V N 3.555 123.212 119.914 -0.429 0.000 2.680 58 V HA 0.559 4.679 4.120 0.000 0.000 0.309 58 V C -0.756 174.982 176.094 -0.593 0.000 1.052 58 V CA -0.398 61.690 62.300 -0.354 0.000 0.908 58 V CB 1.749 33.422 31.823 -0.250 0.000 1.001 58 V HN 0.590 nan 8.190 nan 0.000 0.431 59 F N 1.377 121.239 119.950 -0.146 0.000 2.577 59 F HA 0.626 5.153 4.527 0.000 0.000 0.318 59 F C 0.132 175.873 175.800 -0.099 0.000 1.065 59 F CA -0.945 56.985 58.000 -0.118 0.000 0.929 59 F CB 1.640 40.573 39.000 -0.111 0.000 1.237 59 F HN 0.693 nan 8.300 nan 0.000 0.468 60 D N -0.313 120.156 120.400 0.115 0.000 2.506 60 D HA 0.215 4.855 4.640 0.000 0.000 0.272 60 D C 0.715 177.065 176.300 0.085 0.000 1.214 60 D CA -0.757 53.276 54.000 0.054 0.000 1.067 60 D CB 0.471 41.283 40.800 0.019 0.000 1.117 60 D HN 0.620 nan 8.370 nan 0.000 0.578 61 K N -0.713 119.719 120.400 0.054 0.000 2.442 61 K HA -0.129 4.191 4.320 0.000 0.000 0.198 61 K C 0.168 176.785 176.600 0.029 0.000 1.044 61 K CA 1.139 57.454 56.287 0.046 0.000 0.948 61 K CB -0.611 31.897 32.500 0.014 0.000 0.762 61 K HN 0.358 nan 8.250 nan 0.000 0.472 62 N N 0.491 119.211 118.700 0.033 0.000 2.251 62 N HA 0.227 4.967 4.740 0.000 0.000 0.217 62 N C -0.505 175.026 175.510 0.035 0.000 1.124 62 N CA 0.312 53.374 53.050 0.020 0.000 0.843 62 N CB 1.046 39.542 38.487 0.016 0.000 1.024 62 N HN 0.340 nan 8.380 nan 0.000 0.501 63 A N 0.650 123.506 122.820 0.060 0.000 2.860 63 A HA -0.277 4.043 4.320 0.000 0.000 0.267 63 A C 0.319 178.039 177.584 0.227 0.000 1.421 63 A CA 0.805 52.885 52.037 0.072 0.000 0.831 63 A CB -1.962 17.010 19.000 -0.047 0.000 1.041 63 A HN 0.561 nan 8.150 nan 0.000 0.623 64 Q N -0.509 119.408 119.800 0.195 0.000 2.257 64 Q HA 0.506 4.846 4.340 0.000 0.000 0.255 64 Q C 0.280 176.324 176.000 0.073 0.000 0.920 64 Q CA -0.828 55.051 55.803 0.127 0.000 0.927 64 Q CB 0.755 29.521 28.738 0.047 0.000 1.229 64 Q HN 0.575 nan 8.270 nan 0.000 0.433 65 R N 4.092 124.551 120.500 -0.068 0.000 2.442 65 R HA 0.216 4.556 4.340 0.000 0.000 0.291 65 R C -0.599 175.536 176.300 -0.275 0.000 1.069 65 R CA -0.059 55.798 56.100 -0.405 0.000 1.022 65 R CB 0.421 30.443 30.300 -0.463 0.000 0.976 65 R HN 0.617 nan 8.270 nan 0.000 0.443 66 I N 5.710 126.089 120.570 -0.319 0.000 2.312 66 I HA 0.001 4.171 4.170 0.000 0.000 0.291 66 I C 1.090 177.088 176.117 -0.197 0.000 1.031 66 I CA -0.192 60.989 61.300 -0.198 0.000 1.293 66 I CB 1.718 39.605 38.000 -0.188 0.000 1.403 66 I HN 0.592 nan 8.210 nan 0.000 0.484 67 V N 6.967 126.800 119.914 -0.135 0.000 2.599 67 V HA 0.276 4.396 4.120 0.000 0.000 0.245 67 V C 0.821 176.878 176.094 -0.061 0.000 1.046 67 V CA 1.140 63.363 62.300 -0.127 0.000 1.065 67 V CB 0.514 32.276 31.823 -0.102 0.000 0.703 67 V HN 0.763 nan 8.190 nan 0.000 0.464 68 A N -0.850 121.965 122.820 -0.008 0.000 2.422 68 A HA 0.724 5.044 4.320 0.000 0.000 0.302 68 A C -1.736 175.924 177.584 0.127 0.000 1.041 68 A CA -0.430 51.630 52.037 0.038 0.000 0.708 68 A CB 1.320 20.329 19.000 0.015 0.000 1.257 68 A HN 0.553 nan 8.150 nan 0.000 0.414 69 Y N 1.857 122.137 120.300 -0.034 0.000 2.287 69 Y HA 0.371 4.921 4.550 0.000 0.000 0.321 69 Y C -0.421 175.470 175.900 -0.016 0.000 1.173 69 Y CA -0.427 57.657 58.100 -0.027 0.000 1.124 69 Y CB 1.287 39.727 38.460 -0.033 0.000 1.201 69 Y HN 0.713 nan 8.280 nan 0.000 0.421 70 K N 4.130 124.349 120.400 -0.302 0.000 2.382 70 K HA 0.018 4.338 4.320 0.000 0.000 0.275 70 K C 0.046 176.500 176.600 -0.244 0.000 1.009 70 K CA -0.151 56.004 56.287 -0.220 0.000 0.970 70 K CB 0.631 33.009 32.500 -0.203 0.000 0.934 70 K HN 0.748 nan 8.250 nan 0.000 0.479 71 E N 2.588 122.746 120.200 -0.070 0.000 2.696 71 E HA -0.192 4.158 4.350 0.000 0.000 0.270 71 E C -0.786 175.792 176.600 -0.036 0.000 0.958 71 E CA 0.922 57.319 56.400 -0.005 0.000 0.964 71 E CB 0.473 30.177 29.700 0.007 0.000 0.948 71 E HN 0.411 nan 8.360 nan 0.000 0.472 72 K N 2.432 122.862 120.400 0.051 0.000 2.587 72 K HA 0.248 4.568 4.320 0.000 0.000 0.256 72 K C -1.720 174.933 176.600 0.090 0.000 0.974 72 K CA -0.537 55.783 56.287 0.055 0.000 0.855 72 K CB 1.510 34.057 32.500 0.078 0.000 1.292 72 K HN 0.439 nan 8.250 nan 0.000 0.444 73 S N 1.411 117.147 115.700 0.059 0.000 2.681 73 S HA 0.701 5.171 4.470 0.000 0.000 0.299 73 S C -1.121 173.512 174.600 0.056 0.000 1.113 73 S CA -0.714 57.522 58.200 0.059 0.000 1.013 73 S CB 1.864 65.090 63.200 0.043 0.000 1.076 73 S HN 0.352 nan 8.310 nan 0.000 0.534 74 V N 1.828 121.776 119.914 0.057 0.000 2.711 74 V HA 0.415 4.536 4.120 0.000 0.000 0.304 74 V C -0.511 175.609 176.094 0.042 0.000 1.097 74 V CA -0.792 61.538 62.300 0.050 0.000 0.906 74 V CB 1.912 33.771 31.823 0.060 0.000 1.015 74 V HN 0.784 nan 8.190 nan 0.000 0.427 75 K N 3.020 123.439 120.400 0.031 0.000 2.159 75 K HA 0.851 5.171 4.320 0.000 0.000 0.266 75 K C -0.003 176.608 176.600 0.019 0.000 0.975 75 K CA -0.133 56.167 56.287 0.023 0.000 0.865 75 K CB 1.770 34.280 32.500 0.016 0.000 1.087 75 K HN 0.885 nan 8.250 nan 0.000 0.446 76 A N 2.446 125.274 122.820 0.013 0.000 2.452 76 A HA 0.231 4.551 4.320 0.000 0.000 0.285 76 A C 0.767 178.348 177.584 -0.005 0.000 1.209 76 A CA -0.283 51.758 52.037 0.006 0.000 0.940 76 A CB 0.416 19.418 19.000 0.003 0.000 1.440 76 A HN 0.952 nan 8.150 nan 0.000 0.480 77 E N -0.822 119.371 120.200 -0.012 0.000 2.152 77 E HA -0.186 4.164 4.350 0.000 0.000 0.192 77 E C 0.690 177.270 176.600 -0.033 0.000 0.983 77 E CA 1.260 57.650 56.400 -0.018 0.000 0.818 77 E CB -0.256 29.435 29.700 -0.015 0.000 0.758 77 E HN 0.567 nan 8.360 nan 0.000 0.467 78 D N 0.551 120.920 120.400 -0.051 0.000 2.315 78 D HA -0.136 4.504 4.640 0.000 0.000 0.211 78 D C 1.511 177.785 176.300 -0.043 0.000 0.977 78 D CA 1.890 55.848 54.000 -0.070 0.000 0.894 78 D CB -0.191 40.553 40.800 -0.093 0.000 0.910 78 D HN 0.475 nan 8.370 nan 0.000 0.490 79 G N -0.723 108.061 108.800 -0.026 0.000 2.268 79 G HA2 -0.292 3.668 3.960 0.000 0.000 0.240 79 G HA3 -0.292 3.668 3.960 0.000 0.000 0.240 79 G C 0.492 175.387 174.900 -0.010 0.000 1.010 79 G CA 0.753 45.843 45.100 -0.015 0.000 0.618 79 G HN 0.735 nan 8.290 nan 0.000 0.516 80 S N -0.187 115.504 115.700 -0.014 0.000 2.600 80 S HA 0.694 5.164 4.470 0.000 0.000 0.265 80 S C 0.290 174.895 174.600 0.008 0.000 1.325 80 S CA 0.223 58.420 58.200 -0.005 0.000 1.002 80 S CB 2.032 65.225 63.200 -0.013 0.000 0.921 80 S HN 1.974 nan 8.310 nan 0.000 0.554 81 V N -1.117 118.809 119.914 0.020 0.000 2.789 81 V HA 0.889 5.009 4.120 0.000 0.000 0.311 81 V C -0.342 175.784 176.094 0.053 0.000 1.073 81 V CA -0.555 61.766 62.300 0.034 0.000 0.921 81 V CB 1.509 33.351 31.823 0.031 0.000 1.009 81 V HN 1.248 nan 8.190 nan 0.000 0.426 82 S N 2.892 118.635 115.700 0.072 0.000 2.501 82 S HA 0.930 5.400 4.470 0.000 0.000 0.301 82 S C -0.649 174.008 174.600 0.095 0.000 1.096 82 S CA -0.687 57.577 58.200 0.107 0.000 1.063 82 S CB 1.628 64.916 63.200 0.146 0.000 1.042 82 S HN 1.355 nan 8.310 nan 0.000 0.494 83 V N 1.893 121.867 119.914 0.100 0.000 2.789 83 V HA 0.706 4.826 4.120 0.000 0.000 0.311 83 V C -0.830 175.314 176.094 0.084 0.000 1.073 83 V CA -0.720 61.633 62.300 0.087 0.000 0.921 83 V CB 1.884 33.751 31.823 0.073 0.000 1.009 83 V HN 0.876 nan 8.190 nan 0.000 0.426 84 V N 3.517 123.496 119.914 0.108 0.000 2.577 84 V HA 0.615 4.735 4.120 0.000 0.000 0.303 84 V C -0.677 175.535 176.094 0.198 0.000 1.042 84 V CA -0.419 61.941 62.300 0.099 0.000 0.872 84 V CB 1.736 33.581 31.823 0.037 0.000 0.998 84 V HN 0.953 nan 8.190 nan 0.000 0.423 85 Q N 3.189 123.076 119.800 0.146 0.000 2.263 85 Q HA 0.655 4.995 4.340 0.000 0.000 0.262 85 Q C -2.218 173.856 176.000 0.124 0.000 0.984 85 Q CA -0.360 55.549 55.803 0.176 0.000 0.813 85 Q CB 2.652 31.451 28.738 0.102 0.000 1.299 85 Q HN 0.595 nan 8.270 nan 0.000 0.428 86 V N 3.318 123.325 119.914 0.155 0.000 2.495 86 V HA 0.531 4.651 4.120 0.000 0.000 0.298 86 V C -0.621 175.517 176.094 0.074 0.000 1.031 86 V CA -0.558 61.788 62.300 0.077 0.000 0.871 86 V CB 1.696 33.532 31.823 0.022 0.000 0.988 86 V HN 0.777 nan 8.190 nan 0.000 0.432 87 E N 4.032 124.271 120.200 0.064 0.000 2.260 87 E HA 0.388 4.738 4.350 0.000 0.000 0.266 87 E C -0.047 176.598 176.600 0.074 0.000 0.887 87 E CA -0.548 55.888 56.400 0.060 0.000 0.777 87 E CB 0.968 30.705 29.700 0.063 0.000 1.205 87 E HN 0.737 nan 8.360 nan 0.000 0.414 88 N N 3.419 122.143 118.700 0.039 0.000 2.754 88 N HA -0.231 4.509 4.740 0.000 0.000 0.248 88 N C 0.481 175.979 175.510 -0.020 0.000 1.093 88 N CA 2.007 55.083 53.050 0.043 0.000 0.699 88 N CB -1.128 37.422 38.487 0.105 0.000 1.016 88 N HN 0.951 nan 8.380 nan 0.000 0.552 89 G N -2.842 105.867 108.800 -0.152 0.000 2.176 89 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 89 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 89 G C 0.044 174.507 174.900 -0.727 0.000 0.979 89 G CA 0.382 45.214 45.100 -0.446 0.000 0.641 89 G HN 0.438 nan 8.290 nan 0.000 0.530 90 F N -0.246 119.676 119.950 -0.047 0.000 2.563 90 F HA 0.684 5.211 4.527 0.000 0.000 0.316 90 F C 0.542 176.321 175.800 -0.035 0.000 1.076 90 F CA -1.109 56.864 58.000 -0.044 0.000 0.921 90 F CB 1.759 40.746 39.000 -0.022 0.000 1.209 90 F HN 0.070 nan 8.300 nan 0.000 0.462 91 M N 2.824 122.518 119.600 0.156 0.000 2.246 91 M HA 0.109 4.589 4.480 0.000 0.000 0.350 91 M C 0.230 176.584 176.300 0.089 0.000 1.406 91 M CA 0.214 55.560 55.300 0.076 0.000 1.089 91 M CB 0.819 33.441 32.600 0.036 0.000 1.782 91 M HN 0.688 nan 8.290 nan 0.000 0.457 92 K N 2.646 123.089 120.400 0.073 0.000 2.313 92 K HA 0.227 4.547 4.320 0.000 0.000 0.197 92 K C -0.343 176.289 176.600 0.054 0.000 1.061 92 K CA 0.989 57.314 56.287 0.064 0.000 0.980 92 K CB 0.701 33.238 32.500 0.062 0.000 0.888 92 K HN 0.723 nan 8.250 nan 0.000 0.502 93 Q N -1.206 118.627 119.800 0.054 0.000 2.345 93 Q HA 0.574 4.914 4.340 0.000 0.000 0.275 93 Q C -0.712 175.314 176.000 0.042 0.000 1.063 93 Q CA -0.599 55.236 55.803 0.054 0.000 0.819 93 Q CB 2.522 31.295 28.738 0.060 0.000 1.356 93 Q HN 0.248 nan 8.270 nan 0.000 0.418 94 G N 1.223 110.053 108.800 0.050 0.000 2.325 94 G HA2 0.031 3.991 3.960 0.000 0.000 0.285 94 G HA3 0.031 3.991 3.960 0.000 0.000 0.285 94 G C -1.734 173.206 174.900 0.066 0.000 1.303 94 G CA -0.672 44.438 45.100 0.018 0.000 0.970 94 G HN 0.824 nan 8.290 nan 0.000 0.490 95 H N -0.679 118.412 119.070 0.035 0.000 2.985 95 H HA 0.724 5.280 4.556 0.000 0.000 0.360 95 H C -0.357 174.984 175.328 0.022 0.000 1.221 95 H CA -0.919 55.150 56.048 0.034 0.000 1.121 95 H CB 1.231 31.018 29.762 0.041 0.000 1.854 95 H HN 0.695 nan 8.280 nan 0.000 0.551 96 R N 0.193 120.788 120.500 0.159 0.000 2.582 96 R HA 0.449 4.789 4.340 0.000 0.000 0.271 96 R C 0.354 176.740 176.300 0.143 0.000 1.078 96 R CA 0.658 56.801 56.100 0.071 0.000 1.127 96 R CB 0.711 31.051 30.300 0.066 0.000 1.038 96 R HN 1.009 nan 8.270 nan 0.000 0.500 97 G N 1.150 109.935 108.800 -0.025 0.000 2.466 97 G HA2 -0.211 3.749 3.960 0.000 0.000 0.316 97 G HA3 -0.211 3.749 3.960 0.000 0.000 0.316 97 G C -1.401 173.415 174.900 -0.141 0.000 1.270 97 G CA -0.866 44.193 45.100 -0.069 0.000 0.982 97 G HN 0.580 nan 8.290 nan 0.000 0.506 98 W N 0.260 121.632 121.300 0.119 0.000 2.251 98 W HA 0.509 5.169 4.660 0.000 0.000 0.327 98 W C 1.558 178.137 176.519 0.100 0.000 1.361 98 W CA -0.349 57.049 57.345 0.088 0.000 1.234 98 W CB 0.422 29.940 29.460 0.097 0.000 1.212 98 W HN 0.404 nan 8.180 nan 0.000 0.557 99 L N 3.916 125.275 121.223 0.227 0.000 2.628 99 L HA 0.213 4.553 4.340 0.000 0.000 0.229 99 L C 0.100 177.060 176.870 0.149 0.000 1.137 99 L CA 0.014 54.904 54.840 0.084 0.000 0.909 99 L CB -0.463 41.559 42.059 -0.062 0.000 1.137 99 L HN 0.166 nan 8.230 nan 0.000 0.470 100 V N -0.869 119.177 119.914 0.220 0.000 2.876 100 V HA 0.229 4.349 4.120 0.000 0.000 0.312 100 V C -1.022 175.148 176.094 0.127 0.000 1.085 100 V CA -0.843 61.541 62.300 0.139 0.000 0.945 100 V CB 2.943 34.824 31.823 0.096 0.000 1.017 100 V HN -0.053 nan 8.190 nan 0.000 0.428 101 D N 2.598 123.044 120.400 0.077 0.000 2.339 101 D HA 0.338 4.978 4.640 0.000 0.000 0.256 101 D C 0.562 176.856 176.300 -0.011 0.000 1.214 101 D CA 0.268 54.302 54.000 0.058 0.000 0.877 101 D CB 0.999 41.833 40.800 0.058 0.000 1.111 101 D HN 0.401 nan 8.370 nan 0.000 0.478 102 L N 2.377 123.576 121.223 -0.040 0.000 2.445 102 L HA 0.066 4.406 4.340 0.000 0.000 0.207 102 L C 2.323 179.157 176.870 -0.059 0.000 1.053 102 L CA 0.499 55.273 54.840 -0.110 0.000 0.841 102 L CB -0.348 41.560 42.059 -0.250 0.000 1.074 102 L HN 0.490 nan 8.230 nan 0.000 0.479 103 T N -2.420 112.148 114.554 0.023 0.000 3.055 103 T HA 0.256 4.606 4.350 0.000 0.000 0.265 103 T C 1.327 176.028 174.700 0.002 0.000 1.111 103 T CA 0.487 62.623 62.100 0.059 0.000 1.118 103 T CB -0.091 68.918 68.868 0.234 0.000 0.909 103 T HN 0.456 nan 8.240 nan 0.000 0.501 104 G N 2.882 111.697 108.800 0.024 0.000 2.566 104 G HA2 -0.352 3.608 3.960 0.000 0.000 0.280 104 G HA3 -0.352 3.608 3.960 0.000 0.000 0.280 104 G C 0.430 175.385 174.900 0.091 0.000 1.225 104 G CA 0.349 45.469 45.100 0.032 0.000 0.966 104 G HN 0.840 nan 8.290 nan 0.000 0.560 105 E N -0.240 120.009 120.200 0.081 0.000 2.444 105 E HA 0.421 4.771 4.350 0.000 0.000 0.191 105 E C 0.930 177.525 176.600 -0.008 0.000 1.041 105 E CA -0.366 56.093 56.400 0.099 0.000 0.883 105 E CB 0.275 30.066 29.700 0.150 0.000 1.024 105 E HN 0.427 nan 8.360 nan 0.000 0.470 106 L N 3.062 124.307 121.223 0.037 0.000 2.328 106 L HA 0.262 4.602 4.340 0.000 0.000 0.280 106 L C -0.415 176.553 176.870 0.164 0.000 1.111 106 L CA -0.731 54.159 54.840 0.084 0.000 0.909 106 L CB 0.786 42.900 42.059 0.093 0.000 1.277 106 L HN 0.139 nan 8.230 nan 0.000 0.433 107 V N 0.337 120.297 119.914 0.077 0.000 3.103 107 V HA 0.884 5.004 4.120 0.000 0.000 0.318 107 V C 0.740 176.874 176.094 0.065 0.000 1.114 107 V CA 0.011 62.370 62.300 0.097 0.000 1.020 107 V CB 1.442 33.303 31.823 0.063 0.000 1.085 107 V HN 0.790 nan 8.190 nan 0.000 0.446 108 G N 0.066 108.899 108.800 0.055 0.000 2.147 108 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 108 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 108 G C 0.118 175.003 174.900 -0.025 0.000 1.005 108 G CA 0.130 45.241 45.100 0.018 0.000 0.713 108 G HN 1.142 nan 8.290 nan 0.000 0.515 109 C N -0.129 119.135 119.300 -0.061 0.000 2.349 109 C HA 0.822 5.282 4.460 0.000 0.000 0.361 109 C C 0.986 175.836 174.990 -0.234 0.000 1.189 109 C CA -0.202 58.726 59.018 -0.151 0.000 2.155 109 C CB 1.901 29.498 27.740 -0.239 0.000 2.336 109 C HN 0.485 nan 8.230 nan 0.000 0.540 110 S N 1.818 117.385 115.700 -0.222 0.000 2.060 110 S HA 0.272 4.742 4.470 0.000 0.000 0.156 110 S C -2.723 171.785 174.600 -0.154 0.000 1.690 110 S CA -0.426 57.659 58.200 -0.192 0.000 1.238 110 S CB 0.063 63.157 63.200 -0.177 0.000 1.150 110 S HN 0.584 nan 8.310 nan 0.000 0.437 111 P HA -0.048 nan 4.420 nan 0.000 0.260 111 P C 0.179 177.399 177.300 -0.133 0.000 1.172 111 P CA 0.069 62.923 63.100 -0.410 0.000 0.760 111 P CB 0.385 31.473 31.700 -1.020 0.000 0.773 112 V N 5.627 125.491 119.914 -0.082 0.000 2.599 112 V HA -0.051 4.070 4.120 0.000 0.000 0.300 112 V C 1.184 177.260 176.094 -0.031 0.000 1.034 112 V CA 0.708 62.935 62.300 -0.120 0.000 1.115 112 V CB 0.876 32.514 31.823 -0.309 0.000 0.934 112 V HN 0.421 nan 8.190 nan 0.000 0.485 113 V N 6.201 126.117 119.914 0.002 0.000 3.431 113 V HA 0.685 4.805 4.120 0.000 0.000 0.253 113 V C 0.676 176.773 176.094 0.006 0.000 1.184 113 V CA 1.138 63.443 62.300 0.009 0.000 1.104 113 V CB 0.295 32.113 31.823 -0.008 0.000 0.799 113 V HN 1.321 nan 8.190 nan 0.000 0.462 114 A N -0.337 122.506 122.820 0.037 0.000 2.515 114 A HA 0.681 5.001 4.320 0.000 0.000 0.292 114 A C -1.212 176.448 177.584 0.127 0.000 1.065 114 A CA -0.390 51.678 52.037 0.053 0.000 0.641 114 A CB 1.148 20.154 19.000 0.010 0.000 1.306 114 A HN 0.228 nan 8.150 nan 0.000 0.441 115 E N -0.166 120.118 120.200 0.140 0.000 2.256 115 E HA 0.694 5.044 4.350 0.000 0.000 0.268 115 E C -2.072 174.700 176.600 0.288 0.000 0.877 115 E CA -0.408 56.103 56.400 0.185 0.000 0.757 115 E CB 1.571 31.308 29.700 0.062 0.000 1.183 115 E HN 0.884 nan 8.360 nan 0.000 0.418 116 F N 2.438 122.488 119.950 0.165 0.000 2.628 116 F HA 0.463 4.990 4.527 0.000 0.000 0.309 116 F C 0.533 176.417 175.800 0.139 0.000 1.108 116 F CA 0.277 58.342 58.000 0.108 0.000 0.971 116 F CB 1.979 40.996 39.000 0.028 0.000 1.279 116 F HN 0.613 nan 8.300 nan 0.000 0.441 117 G N 2.578 110.889 108.800 -0.814 0.000 2.296 117 G HA2 0.108 4.068 3.960 0.000 0.000 0.282 117 G HA3 0.108 4.068 3.960 0.000 0.000 0.282 117 G C 1.152 175.857 174.900 -0.324 0.000 1.014 117 G CA 1.190 45.941 45.100 -0.581 0.000 0.812 117 G HN 2.394 nan 8.290 nan 0.000 0.508 118 G N -2.093 106.535 108.800 -0.288 0.000 2.157 118 G HA2 -0.206 3.754 3.960 0.000 0.000 0.239 118 G HA3 -0.206 3.754 3.960 0.000 0.000 0.239 118 G C 0.030 174.603 174.900 -0.545 0.000 0.982 118 G CA 0.670 45.542 45.100 -0.381 0.000 0.650 118 G HN 1.333 nan 8.290 nan 0.000 0.527 119 H N -0.275 118.722 119.070 -0.122 0.000 2.637 119 H HA 0.500 5.056 4.556 0.000 0.000 0.363 119 H C 0.231 175.479 175.328 -0.132 0.000 1.131 119 H CA -0.680 55.225 56.048 -0.238 0.000 1.183 119 H CB 1.288 30.669 29.762 -0.635 0.000 1.637 119 H HN 0.212 nan 8.280 nan 0.000 0.531 120 R N 1.899 122.355 120.500 -0.072 0.000 2.349 120 R HA 0.305 4.645 4.340 0.000 0.000 0.299 120 R C -0.832 175.385 176.300 -0.137 0.000 1.027 120 R CA -0.399 55.625 56.100 -0.127 0.000 0.958 120 R CB 0.848 30.882 30.300 -0.443 0.000 1.047 120 R HN 0.464 nan 8.270 nan 0.000 0.468 121 Y N 0.261 120.598 120.300 0.061 0.000 2.409 121 Y HA 0.451 5.002 4.550 0.000 0.000 0.339 121 Y C 0.407 176.392 175.900 0.142 0.000 1.033 121 Y CA -0.760 57.426 58.100 0.143 0.000 1.094 121 Y CB 1.979 40.488 38.460 0.082 0.000 1.210 121 Y HN 0.616 nan 8.280 nan 0.000 0.456 122 A N 1.601 124.616 122.820 0.325 0.000 2.302 122 A HA 0.603 4.923 4.320 0.000 0.000 0.285 122 A C 0.114 177.753 177.584 0.092 0.000 1.105 122 A CA -0.436 51.733 52.037 0.220 0.000 0.816 122 A CB 0.169 19.243 19.000 0.124 0.000 1.067 122 A HN 0.780 nan 8.150 nan 0.000 0.489 123 S N 0.466 116.175 115.700 0.015 0.000 2.652 123 S HA 0.818 5.288 4.470 0.000 0.000 0.267 123 S C 0.735 175.316 174.600 -0.032 0.000 1.201 123 S CA 0.174 58.360 58.200 -0.023 0.000 0.996 123 S CB 0.632 63.793 63.200 -0.066 0.000 1.054 123 S HN 2.696 nan 8.310 nan 0.000 0.561 124 G N -0.008 108.781 108.800 -0.019 0.000 2.472 124 G HA2 -0.063 3.897 3.960 0.000 0.000 0.205 124 G HA3 -0.063 3.897 3.960 0.000 0.000 0.205 124 G C -0.701 174.196 174.900 -0.005 0.000 1.270 124 G CA -0.201 44.892 45.100 -0.011 0.000 0.974 124 G HN 1.114 nan 8.290 nan 0.000 0.542 125 M N 0.285 119.880 119.600 -0.008 0.000 2.300 125 M HA 0.686 5.166 4.480 0.000 0.000 0.348 125 M C -0.703 175.590 176.300 -0.011 0.000 1.151 125 M CA -0.821 54.474 55.300 -0.008 0.000 1.046 125 M CB 1.721 34.319 32.600 -0.004 0.000 1.647 125 M HN 0.607 nan 8.290 nan 0.000 0.451 126 V N 6.694 126.599 119.914 -0.015 0.000 2.407 126 V HA 0.451 4.571 4.120 0.000 0.000 0.291 126 V C -0.309 175.775 176.094 -0.018 0.000 1.018 126 V CA -0.586 61.704 62.300 -0.016 0.000 0.842 126 V CB 1.447 33.255 31.823 -0.025 0.000 0.996 126 V HN 0.793 nan 8.190 nan 0.000 0.426 127 I N 4.920 125.488 120.570 -0.004 0.000 2.353 127 I HA 0.417 4.587 4.170 0.000 0.000 0.293 127 I C -0.470 175.654 176.117 0.013 0.000 0.992 127 I CA -0.658 60.648 61.300 0.009 0.000 1.268 127 I CB 1.975 39.990 38.000 0.024 0.000 1.387 127 I HN 0.283 nan 8.210 nan 0.000 0.478 128 V N 5.943 125.862 119.914 0.009 0.000 2.347 128 V HA 0.486 4.606 4.120 0.000 0.000 0.280 128 V C 0.071 176.225 176.094 0.101 0.000 1.021 128 V CA -0.086 62.228 62.300 0.024 0.000 0.847 128 V CB 1.286 33.056 31.823 -0.089 0.000 0.990 128 V HN 0.885 nan 8.190 nan 0.000 0.444 129 T N 2.784 117.439 114.554 0.169 0.000 2.612 129 T HA 0.883 5.234 4.350 0.000 0.000 0.296 129 T C -0.305 174.498 174.700 0.173 0.000 1.148 129 T CA 0.368 62.563 62.100 0.159 0.000 1.077 129 T CB 1.638 70.562 68.868 0.092 0.000 1.591 129 T HN 1.644 nan 8.240 nan 0.000 0.479 130 G N 0.935 109.790 108.800 0.092 0.000 2.381 130 G HA2 0.267 4.227 3.960 0.000 0.000 0.672 130 G HA3 0.267 4.227 3.960 0.000 0.000 0.672 130 G C -1.597 173.311 174.900 0.014 0.000 1.324 130 G CA -0.257 44.864 45.100 0.035 0.000 0.975 130 G HN 0.672 nan 8.290 nan 0.000 0.593 131 K N -0.080 120.306 120.400 -0.022 0.000 2.207 131 K HA 0.766 5.086 4.320 0.000 0.000 0.255 131 K C 0.441 177.009 176.600 -0.054 0.000 0.941 131 K CA 0.307 56.581 56.287 -0.022 0.000 0.825 131 K CB 1.681 34.170 32.500 -0.018 0.000 1.119 131 K HN 2.376 nan 8.250 nan 0.000 0.430 132 G N 1.793 110.568 108.800 -0.042 0.000 2.357 132 G HA2 -0.132 3.828 3.960 0.000 0.000 0.289 132 G HA3 -0.132 3.828 3.960 0.000 0.000 0.289 132 G C -0.452 174.425 174.900 -0.038 0.000 1.302 132 G CA -0.716 44.347 45.100 -0.061 0.000 0.936 132 G HN 0.567 nan 8.290 nan 0.000 0.513 133 N N -0.014 118.660 118.700 -0.043 0.000 2.300 133 N HA 0.035 4.775 4.740 0.000 0.000 0.179 133 N C 1.225 176.756 175.510 0.036 0.000 1.016 133 N CA 1.013 54.061 53.050 -0.003 0.000 0.876 133 N CB -0.102 38.384 38.487 -0.000 0.000 0.979 133 N HN 0.457 nan 8.380 nan 0.000 0.432 134 S N 0.763 116.452 115.700 -0.019 0.000 2.546 134 S HA 0.191 4.661 4.470 0.000 0.000 0.290 134 S C 0.840 175.603 174.600 0.272 0.000 1.262 134 S CA -0.437 57.815 58.200 0.086 0.000 1.083 134 S CB 0.404 63.438 63.200 -0.277 0.000 0.859 134 S HN 0.287 nan 8.310 nan 0.000 0.495 135 G N 2.776 111.795 108.800 0.365 0.000 2.380 135 G HA2 0.252 4.212 3.960 0.000 0.000 0.262 135 G HA3 0.252 4.212 3.960 0.000 0.000 0.262 135 G C 0.525 175.643 174.900 0.363 0.000 1.243 135 G CA -0.593 44.699 45.100 0.319 0.000 0.865 135 G HN 0.606 nan 8.290 nan 0.000 0.513 136 K N 1.220 121.783 120.400 0.272 0.000 2.103 136 K HA -0.007 4.313 4.320 0.000 0.000 0.204 136 K C 2.761 179.391 176.600 0.050 0.000 1.052 136 K CA 1.344 57.725 56.287 0.156 0.000 0.945 136 K CB -0.260 32.326 32.500 0.142 0.000 0.722 136 K HN 0.473 nan 8.250 nan 0.000 0.443 137 T N 1.475 116.096 114.554 0.111 0.000 2.684 137 T HA -0.091 4.259 4.350 0.000 0.000 0.267 137 T C -1.039 173.768 174.700 0.178 0.000 1.036 137 T CA 1.467 63.653 62.100 0.144 0.000 1.148 137 T CB -0.867 68.111 68.868 0.183 0.000 0.863 137 T HN 0.125 nan 8.240 nan 0.000 0.436 138 P HA -0.002 nan 4.420 nan 0.000 0.218 138 P C 1.660 178.954 177.300 -0.009 0.000 1.149 138 P CA 0.473 63.666 63.100 0.156 0.000 0.817 138 P CB -0.114 31.756 31.700 0.284 0.000 0.785 139 L N 0.396 121.536 121.223 -0.140 0.000 2.056 139 L HA -0.087 4.253 4.340 0.000 0.000 0.207 139 L C 2.117 178.766 176.870 -0.369 0.000 1.078 139 L CA 2.073 56.673 54.840 -0.400 0.000 0.749 139 L CB -1.217 40.333 42.059 -0.847 0.000 0.901 139 L HN -0.055 nan 8.230 nan 0.000 0.433 140 V N -2.605 117.130 119.914 -0.298 0.000 2.407 140 V HA -0.257 3.863 4.120 0.000 0.000 0.248 140 V C 2.538 178.377 176.094 -0.425 0.000 1.055 140 V CA 1.502 63.595 62.300 -0.345 0.000 1.049 140 V CB -1.229 30.414 31.823 -0.300 0.000 0.662 140 V HN 0.446 nan 8.190 nan 0.000 0.455 141 H N 1.014 119.942 119.070 -0.236 0.000 2.389 141 H HA 0.096 4.652 4.556 0.000 0.000 0.299 141 H C 2.528 177.626 175.328 -0.384 0.000 1.081 141 H CA 1.935 57.816 56.048 -0.278 0.000 1.345 141 H CB -0.245 29.488 29.762 -0.049 0.000 1.393 141 H HN 0.587 nan 8.280 nan 0.000 0.520 142 A N 0.943 123.651 122.820 -0.187 0.000 1.930 142 A HA -0.111 4.209 4.320 0.000 0.000 0.217 142 A C 2.455 179.804 177.584 -0.392 0.000 1.175 142 A CA 1.017 52.910 52.037 -0.240 0.000 0.627 142 A CB -0.606 18.268 19.000 -0.211 0.000 0.815 142 A HN 0.259 nan 8.150 nan 0.000 0.443 143 L N -0.013 120.946 121.223 -0.441 0.000 2.156 143 L HA 0.056 4.396 4.340 0.000 0.000 0.208 143 L C 2.376 178.902 176.870 -0.574 0.000 1.095 143 L CA 1.917 56.451 54.840 -0.511 0.000 0.770 143 L CB -0.978 40.812 42.059 -0.448 0.000 0.914 143 L HN 0.309 nan 8.230 nan 0.000 0.439 144 G N -1.234 107.160 108.800 -0.677 0.000 2.421 144 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 144 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 144 G C 1.507 175.956 174.900 -0.752 0.000 1.171 144 G CA 0.639 45.210 45.100 -0.882 0.000 0.775 144 G HN 0.396 nan 8.290 nan 0.000 0.543 145 E N 1.132 120.920 120.200 -0.687 0.000 2.077 145 E HA -0.071 4.279 4.350 0.000 0.000 0.193 145 E C 2.810 179.232 176.600 -0.297 0.000 0.989 145 E CA 1.201 57.463 56.400 -0.230 0.000 0.800 145 E CB -0.358 29.296 29.700 -0.077 0.000 0.746 145 E HN 0.277 nan 8.360 nan 0.000 0.452 146 A N 1.084 123.590 122.820 -0.523 0.000 1.898 146 A HA -0.090 4.230 4.320 0.000 0.000 0.216 146 A C 2.428 179.615 177.584 -0.661 0.000 1.181 146 A CA 1.085 52.608 52.037 -0.856 0.000 0.620 146 A CB -0.551 17.448 19.000 -1.667 0.000 0.819 146 A HN 0.294 nan 8.150 nan 0.000 0.442 147 L N -0.958 119.938 121.223 -0.545 0.000 2.240 147 L HA -0.008 4.332 4.340 0.000 0.000 0.211 147 L C 2.746 179.488 176.870 -0.214 0.000 1.106 147 L CA 0.725 55.348 54.840 -0.361 0.000 0.793 147 L CB -0.765 41.071 42.059 -0.371 0.000 0.927 147 L HN 0.487 nan 8.230 nan 0.000 0.446 148 G N -0.242 108.443 108.800 -0.192 0.000 2.418 148 G HA2 0.049 4.009 3.960 0.000 0.000 0.217 148 G HA3 0.049 4.009 3.960 0.000 0.000 0.217 148 G C 1.259 176.124 174.900 -0.059 0.000 1.158 148 G CA 0.932 45.982 45.100 -0.084 0.000 0.771 148 G HN 0.526 nan 8.290 nan 0.000 0.545 149 G N 0.407 109.166 108.800 -0.068 0.000 2.601 149 G HA2 -0.394 3.566 3.960 0.000 0.000 0.306 149 G HA3 -0.394 3.566 3.960 0.000 0.000 0.306 149 G C 1.207 176.111 174.900 0.006 0.000 1.172 149 G CA 0.956 46.045 45.100 -0.018 0.000 0.966 149 G HN 0.537 nan 8.290 nan 0.000 0.542 150 K N 1.470 121.878 120.400 0.013 0.000 2.365 150 K HA 0.141 4.461 4.320 0.000 0.000 0.197 150 K C -0.010 176.600 176.600 0.017 0.000 1.042 150 K CA 0.831 57.129 56.287 0.019 0.000 0.987 150 K CB 0.056 32.571 32.500 0.024 0.000 0.779 150 K HN 0.453 nan 8.250 nan 0.000 0.484 151 D N 1.073 121.480 120.400 0.011 0.000 2.217 151 D HA 0.176 4.816 4.640 0.000 0.000 0.248 151 D C -0.219 176.087 176.300 0.010 0.000 1.008 151 D CA -0.322 53.686 54.000 0.013 0.000 0.914 151 D CB 1.285 42.092 40.800 0.012 0.000 1.182 151 D HN -0.159 nan 8.370 nan 0.000 0.451 152 K N 0.369 120.763 120.400 -0.010 0.000 2.168 152 K HA 0.257 4.577 4.320 0.000 0.000 0.258 152 K C -0.387 176.175 176.600 -0.063 0.000 1.010 152 K CA -0.529 55.720 56.287 -0.064 0.000 0.929 152 K CB 0.644 33.060 32.500 -0.140 0.000 0.998 152 K HN 0.442 nan 8.250 nan 0.000 0.479 153 Y N -1.472 118.742 120.300 -0.143 0.000 2.420 153 Y HA 0.644 5.194 4.550 0.000 0.000 0.334 153 Y C -0.600 175.163 175.900 -0.229 0.000 1.094 153 Y CA -1.448 56.545 58.100 -0.179 0.000 1.126 153 Y CB 1.040 39.408 38.460 -0.153 0.000 1.217 153 Y HN 0.478 nan 8.280 nan 0.000 0.462 154 A N 2.098 124.817 122.820 -0.168 0.000 2.309 154 A HA 0.652 4.972 4.320 0.000 0.000 0.298 154 A C -0.487 177.074 177.584 -0.038 0.000 1.165 154 A CA -0.577 51.303 52.037 -0.260 0.000 0.821 154 A CB 0.200 18.999 19.000 -0.334 0.000 1.102 154 A HN 0.811 nan 8.150 nan 0.000 0.500 155 T N 2.154 116.670 114.554 -0.063 0.000 2.786 155 T HA 0.475 4.826 4.350 0.000 0.000 0.283 155 T C -0.533 174.168 174.700 0.001 0.000 0.992 155 T CA -0.261 61.857 62.100 0.030 0.000 0.954 155 T CB 1.065 69.995 68.868 0.104 0.000 0.934 155 T HN 0.393 nan 8.240 nan 0.000 0.440 156 V N 5.120 125.051 119.914 0.028 0.000 2.370 156 V HA 0.458 4.578 4.120 0.000 0.000 0.283 156 V C 0.279 176.436 176.094 0.104 0.000 1.023 156 V CA -0.785 61.550 62.300 0.059 0.000 0.857 156 V CB 1.144 33.014 31.823 0.078 0.000 0.985 156 V HN 0.703 nan 8.190 nan 0.000 0.443 157 R N 4.088 124.606 120.500 0.029 0.000 2.460 157 R HA 0.691 5.031 4.340 0.000 0.000 0.303 157 R C -1.359 175.028 176.300 0.144 0.000 0.968 157 R CA -0.494 55.557 56.100 -0.081 0.000 0.889 157 R CB 2.008 31.902 30.300 -0.676 0.000 1.123 157 R HN 0.592 nan 8.270 nan 0.000 0.455 158 F N 0.054 120.063 119.950 0.098 0.000 2.635 158 F HA 0.369 4.896 4.527 0.000 0.000 0.314 158 F C 0.416 176.274 175.800 0.096 0.000 1.119 158 F CA -0.197 57.814 58.000 0.017 0.000 1.000 158 F CB 1.950 40.654 39.000 -0.494 0.000 1.278 158 F HN 0.708 nan 8.300 nan 0.000 0.446 159 G N 3.004 111.387 108.800 -0.696 0.000 2.225 159 G HA2 -0.249 3.711 3.960 0.000 0.000 0.267 159 G HA3 -0.249 3.711 3.960 0.000 0.000 0.267 159 G C -0.350 174.328 174.900 -0.370 0.000 1.024 159 G CA 0.613 45.290 45.100 -0.705 0.000 0.784 159 G HN 0.732 nan 8.290 nan 0.000 0.507 160 E N -0.051 119.928 120.200 -0.369 0.000 2.207 160 E HA 0.577 4.927 4.350 0.000 0.000 0.270 160 E C -1.876 174.441 176.600 -0.472 0.000 0.927 160 E CA -2.349 53.720 56.400 -0.551 0.000 0.799 160 E CB 1.620 30.731 29.700 -0.982 0.000 1.172 160 E HN 0.015 nan 8.360 nan 0.000 0.404 161 P HA 0.126 nan 4.420 nan 0.000 0.220 161 P C -0.955 176.236 177.300 -0.181 0.000 1.778 161 P CA -0.039 62.943 63.100 -0.195 0.000 0.912 161 P CB -0.087 31.531 31.700 -0.135 0.000 1.861 162 L N 0.218 121.294 121.223 -0.244 0.000 2.301 162 L HA 0.397 4.737 4.340 0.000 0.000 0.264 162 L C 0.915 177.830 176.870 0.076 0.000 1.016 162 L CA -1.146 53.628 54.840 -0.110 0.000 0.821 162 L CB 1.409 43.363 42.059 -0.175 0.000 1.346 162 L HN 0.037 nan 8.230 nan 0.000 0.429 163 S N -0.540 115.223 115.700 0.104 0.000 2.560 163 S HA 0.394 4.864 4.470 0.000 0.000 0.284 163 S C 1.040 175.748 174.600 0.181 0.000 1.327 163 S CA 0.213 58.482 58.200 0.115 0.000 1.055 163 S CB 0.571 63.812 63.200 0.067 0.000 0.868 163 S HN 1.434 nan 8.310 nan 0.000 0.506 164 G N 1.204 110.078 108.800 0.124 0.000 2.175 164 G HA2 -0.289 3.671 3.960 0.000 0.000 0.265 164 G HA3 -0.289 3.671 3.960 0.000 0.000 0.265 164 G C -0.171 174.777 174.900 0.081 0.000 0.979 164 G CA 0.514 45.664 45.100 0.083 0.000 0.663 164 G HN 0.842 nan 8.290 nan 0.000 0.533 165 Y N 0.745 121.058 120.300 0.022 0.000 2.336 165 Y HA 0.410 4.960 4.550 0.000 0.000 0.335 165 Y C 0.853 176.779 175.900 0.042 0.000 1.046 165 Y CA -0.283 57.834 58.100 0.029 0.000 1.198 165 Y CB 0.828 39.284 38.460 -0.007 0.000 1.182 165 Y HN 0.304 nan 8.280 nan 0.000 0.502 166 N N 0.996 119.799 118.700 0.172 0.000 2.530 166 N HA 0.072 4.812 4.740 0.000 0.000 0.273 166 N C 0.315 175.975 175.510 0.249 0.000 1.173 166 N CA 0.253 53.425 53.050 0.203 0.000 0.967 166 N CB 0.846 39.464 38.487 0.218 0.000 1.109 166 N HN 0.668 nan 8.380 nan 0.000 0.453 167 T N -1.628 113.043 114.554 0.196 0.000 3.170 167 T HA 0.160 4.510 4.350 0.000 0.000 0.288 167 T C -0.328 174.554 174.700 0.305 0.000 0.992 167 T CA -0.569 61.578 62.100 0.077 0.000 0.909 167 T CB -0.234 68.612 68.868 -0.037 0.000 1.133 167 T HN 0.452 nan 8.240 nan 0.000 0.530 168 D N 0.736 121.374 120.400 0.396 0.000 2.329 168 D HA 0.249 4.889 4.640 0.000 0.000 0.232 168 D C 0.443 177.004 176.300 0.436 0.000 1.088 168 D CA -0.862 53.355 54.000 0.362 0.000 0.835 168 D CB 1.041 41.978 40.800 0.228 0.000 1.078 168 D HN 0.061 nan 8.370 nan 0.000 0.495 169 F N 4.801 124.935 119.950 0.305 0.000 2.154 169 F HA -0.256 4.271 4.527 0.000 0.000 0.301 169 F C 1.635 177.510 175.800 0.125 0.000 1.087 169 F CA 1.481 59.575 58.000 0.156 0.000 1.274 169 F CB 0.121 39.229 39.000 0.180 0.000 1.009 169 F HN 0.377 nan 8.300 nan 0.000 0.485 170 N N 0.021 118.871 118.700 0.250 0.000 2.309 170 N HA -0.120 4.620 4.740 0.000 0.000 0.182 170 N C 1.980 177.508 175.510 0.031 0.000 1.018 170 N CA 1.382 54.512 53.050 0.134 0.000 0.876 170 N CB -0.528 38.077 38.487 0.197 0.000 0.972 170 N HN 0.250 nan 8.380 nan 0.000 0.434 171 V N 0.770 120.723 119.914 0.064 0.000 2.548 171 V HA -0.135 3.985 4.120 0.000 0.000 0.249 171 V C 1.928 178.013 176.094 -0.014 0.000 1.055 171 V CA 0.823 63.152 62.300 0.049 0.000 1.065 171 V CB -0.604 31.279 31.823 0.101 0.000 0.681 171 V HN 0.124 nan 8.190 nan 0.000 0.462 172 F N 1.889 121.654 119.950 -0.309 0.000 2.069 172 F HA -0.205 4.322 4.527 0.000 0.000 0.298 172 F C 2.353 177.856 175.800 -0.494 0.000 1.113 172 F CA 2.244 59.924 58.000 -0.533 0.000 1.214 172 F CB -0.666 37.642 39.000 -1.153 0.000 0.978 172 F HN 0.116 nan 8.300 nan 0.000 0.474 173 V N -1.748 117.758 119.914 -0.679 0.000 2.626 173 V HA -0.213 3.907 4.120 0.000 0.000 0.252 173 V C 2.210 178.078 176.094 -0.377 0.000 1.067 173 V CA 2.228 64.149 62.300 -0.632 0.000 1.081 173 V CB -0.982 30.585 31.823 -0.427 0.000 0.686 173 V HN 0.453 nan 8.190 nan 0.000 0.468 174 D N 0.692 120.968 120.400 -0.208 0.000 2.097 174 D HA -0.214 4.426 4.640 0.000 0.000 0.197 174 D C 1.774 177.937 176.300 -0.228 0.000 0.984 174 D CA 1.840 55.788 54.000 -0.086 0.000 0.826 174 D CB -0.056 40.769 40.800 0.040 0.000 0.973 174 D HN 0.502 nan 8.370 nan 0.000 0.460 175 D N 0.449 120.719 120.400 -0.216 0.000 2.117 175 D HA -0.108 4.532 4.640 0.000 0.000 0.197 175 D C 2.303 178.437 176.300 -0.277 0.000 0.987 175 D CA 0.483 54.368 54.000 -0.193 0.000 0.829 175 D CB -0.266 40.466 40.800 -0.114 0.000 0.961 175 D HN 0.389 nan 8.370 nan 0.000 0.460 176 I N 1.105 121.416 120.570 -0.433 0.000 2.179 176 I HA -0.245 3.925 4.170 0.000 0.000 0.242 176 I C 2.498 178.394 176.117 -0.368 0.000 1.088 176 I CA 0.986 62.027 61.300 -0.431 0.000 1.357 176 I CB -0.243 37.380 38.000 -0.628 0.000 1.051 176 I HN -0.077 nan 8.210 nan 0.000 0.409 177 A N 0.967 123.501 122.820 -0.476 0.000 1.877 177 A HA -0.260 4.060 4.320 0.000 0.000 0.216 177 A C 2.445 179.716 177.584 -0.522 0.000 1.186 177 A CA 1.944 53.625 52.037 -0.594 0.000 0.620 177 A CB -0.699 17.688 19.000 -1.022 0.000 0.822 177 A HN 0.382 nan 8.150 nan 0.000 0.443 178 R N -0.295 119.904 120.500 -0.501 0.000 2.081 178 R HA -0.107 4.233 4.340 0.000 0.000 0.235 178 R C 2.251 178.475 176.300 -0.127 0.000 1.131 178 R CA 1.603 57.524 56.100 -0.297 0.000 0.960 178 R CB -0.466 29.712 30.300 -0.202 0.000 0.856 178 R HN 0.413 nan 8.270 nan 0.000 0.436 179 A N 1.042 123.809 122.820 -0.088 0.000 1.877 179 A HA -0.166 4.154 4.320 0.000 0.000 0.216 179 A C 2.236 179.868 177.584 0.080 0.000 1.186 179 A CA 1.740 53.808 52.037 0.052 0.000 0.620 179 A CB -0.462 18.538 19.000 0.000 0.000 0.822 179 A HN 0.405 nan 8.150 nan 0.000 0.443 180 M N -0.898 118.715 119.600 0.022 0.000 2.394 180 M HA 0.013 4.493 4.480 0.000 0.000 0.264 180 M C 1.857 178.298 176.300 0.236 0.000 1.073 180 M CA 0.905 56.289 55.300 0.140 0.000 1.111 180 M CB -0.330 32.340 32.600 0.116 0.000 1.401 180 M HN 0.347 nan 8.290 nan 0.000 0.448 181 L N -0.557 120.736 121.223 0.115 0.000 2.240 181 L HA -0.136 4.205 4.340 0.000 0.000 0.211 181 L C 1.985 178.880 176.870 0.042 0.000 1.106 181 L CA 1.088 56.008 54.840 0.132 0.000 0.793 181 L CB -0.099 41.974 42.059 0.024 0.000 0.927 181 L HN 0.360 nan 8.230 nan 0.000 0.446 182 Q N -2.122 117.653 119.800 -0.042 0.000 2.246 182 Q HA 0.197 4.537 4.340 0.000 0.000 0.222 182 Q C -0.379 175.343 176.000 -0.463 0.000 0.851 182 Q CA 0.058 55.701 55.803 -0.267 0.000 0.945 182 Q CB 1.067 29.539 28.738 -0.444 0.000 1.122 182 Q HN 0.409 nan 8.270 nan 0.000 0.508 183 H N -1.050 118.144 119.070 0.207 0.000 2.895 183 H HA 0.298 4.854 4.556 0.000 0.000 0.373 183 H C -0.022 175.233 175.328 -0.123 0.000 1.174 183 H CA -0.526 55.575 56.048 0.089 0.000 1.144 183 H CB 1.799 31.561 29.762 0.000 0.000 1.793 183 H HN -0.074 nan 8.280 nan 0.000 0.551 184 R N 0.893 121.106 120.500 -0.478 0.000 2.127 184 R HA 0.138 4.478 4.340 0.000 0.000 0.217 184 R C -0.301 175.787 176.300 -0.352 0.000 1.074 184 R CA 0.586 56.111 56.100 -0.958 0.000 0.991 184 R CB 0.533 30.086 30.300 -1.245 0.000 0.895 184 R HN 0.222 nan 8.270 nan 0.000 0.450 185 V N 2.294 122.102 119.914 -0.177 0.000 2.443 185 V HA 0.387 4.507 4.120 0.000 0.000 0.293 185 V C -0.558 175.515 176.094 -0.034 0.000 1.021 185 V CA -0.600 61.635 62.300 -0.108 0.000 0.848 185 V CB 1.729 33.486 31.823 -0.109 0.000 0.998 185 V HN 0.090 nan 8.190 nan 0.000 0.424 186 I N 4.700 125.244 120.570 -0.043 0.000 2.569 186 I HA 0.623 4.793 4.170 0.000 0.000 0.296 186 I C -0.763 175.325 176.117 -0.049 0.000 1.028 186 I CA -1.038 60.251 61.300 -0.017 0.000 1.082 186 I CB 2.451 40.445 38.000 -0.010 0.000 1.264 186 I HN 0.237 nan 8.210 nan 0.000 0.429 187 V N 6.575 126.473 119.914 -0.026 0.000 2.540 187 V HA 0.481 4.601 4.120 0.000 0.000 0.302 187 V C -0.240 175.838 176.094 -0.027 0.000 1.035 187 V CA -0.454 61.794 62.300 -0.088 0.000 0.873 187 V CB 2.171 33.885 31.823 -0.182 0.000 0.992 187 V HN 0.465 nan 8.190 nan 0.000 0.428 188 I N 3.830 124.398 120.570 -0.003 0.000 2.382 188 I HA 0.357 4.527 4.170 0.000 0.000 0.286 188 I C -0.727 175.449 176.117 0.098 0.000 1.002 188 I CA -0.358 61.003 61.300 0.102 0.000 1.135 188 I CB 1.687 39.789 38.000 0.171 0.000 1.288 188 I HN 0.515 nan 8.210 nan 0.000 0.448 189 D N 5.915 126.397 120.400 0.136 0.000 2.396 189 D HA 0.259 4.899 4.640 0.000 0.000 0.225 189 D C -0.309 176.114 176.300 0.204 0.000 1.121 189 D CA 0.489 54.580 54.000 0.152 0.000 0.853 189 D CB 0.858 41.784 40.800 0.210 0.000 1.043 189 D HN 0.516 nan 8.370 nan 0.000 0.500 190 S N 3.359 119.145 115.700 0.144 0.000 2.972 190 S HA -0.150 4.320 4.470 0.000 0.000 0.824 190 S C -0.162 174.525 174.600 0.146 0.000 0.724 190 S CA -0.499 57.768 58.200 0.112 0.000 1.535 190 S CB -1.074 62.164 63.200 0.063 0.000 1.078 190 S HN 0.585 nan 8.310 nan 0.000 0.653 191 L N 4.177 125.485 121.223 0.141 0.000 2.998 191 L HA 0.238 4.578 4.340 0.000 0.000 0.234 191 L C 1.184 178.149 176.870 0.158 0.000 1.350 191 L CA -0.134 54.817 54.840 0.186 0.000 1.202 191 L CB -0.165 41.995 42.059 0.169 0.000 1.583 191 L HN 0.530 nan 8.230 nan 0.000 0.456 192 K N 0.113 120.580 120.400 0.113 0.000 2.132 192 K HA 0.074 4.394 4.320 0.000 0.000 0.240 192 K C 0.847 177.527 176.600 0.134 0.000 1.036 192 K CA -0.251 56.065 56.287 0.048 0.000 0.888 192 K CB 0.504 32.944 32.500 -0.099 0.000 1.071 192 K HN 0.280 nan 8.250 nan 0.000 0.502 193 N N -1.430 117.317 118.700 0.077 0.000 2.782 193 N HA -0.273 4.467 4.740 0.000 0.000 0.218 193 N C 0.154 175.747 175.510 0.139 0.000 0.208 193 N CA 1.650 54.768 53.050 0.113 0.000 3.966 193 N CB -1.341 37.267 38.487 0.201 0.000 0.926 193 N HN 0.395 nan 8.380 nan 0.000 0.246 194 V N 3.583 123.631 119.914 0.223 0.000 2.655 194 V HA 0.300 4.420 4.120 0.000 0.000 0.300 194 V C 1.228 177.411 176.094 0.149 0.000 1.044 194 V CA 0.305 62.729 62.300 0.206 0.000 1.095 194 V CB -0.629 31.379 31.823 0.308 0.000 0.952 194 V HN 0.351 nan 8.190 nan 0.000 0.485 208 S N 5.297 120.954 115.700 -0.072 0.000 2.593 208 S HA 0.366 4.836 4.470 0.000 0.000 0.269 208 S C 1.150 175.713 174.600 -0.062 0.000 1.334 208 S CA -0.266 57.869 58.200 -0.108 0.000 1.015 208 S CB 1.354 64.423 63.200 -0.218 0.000 0.912 208 S HN 0.681 nan 8.310 nan 0.000 0.541 209 R N 1.446 121.922 120.500 -0.040 0.000 2.096 209 R HA -0.055 4.285 4.340 0.000 0.000 0.235 209 R C 2.515 178.864 176.300 0.082 0.000 1.127 209 R CA 1.401 57.525 56.100 0.039 0.000 0.968 209 R CB -1.134 29.180 30.300 0.023 0.000 0.861 209 R HN 0.881 nan 8.270 nan 0.000 0.440 210 G N 0.727 109.511 108.800 -0.027 0.000 2.418 210 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 210 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 210 G C 1.542 176.482 174.900 0.067 0.000 1.158 210 G CA 0.777 45.899 45.100 0.038 0.000 0.771 210 G HN 0.410 nan 8.290 nan 0.000 0.545 211 A N 0.154 122.823 122.820 -0.252 0.000 1.933 211 A HA 0.084 4.404 4.320 0.000 0.000 0.218 211 A C 2.161 179.844 177.584 0.166 0.000 1.175 211 A CA 1.514 53.547 52.037 -0.006 0.000 0.628 211 A CB -0.494 18.439 19.000 -0.112 0.000 0.814 211 A HN 0.389 nan 8.150 nan 0.000 0.444 212 F N 1.109 121.068 119.950 0.015 0.000 2.186 212 F HA -0.113 4.415 4.527 0.000 0.000 0.299 212 F C 1.713 177.550 175.800 0.061 0.000 1.090 212 F CA 1.781 59.803 58.000 0.036 0.000 1.307 212 F CB -0.092 38.916 39.000 0.012 0.000 1.019 212 F HN 0.221 nan 8.300 nan 0.000 0.489 213 D N 0.450 120.914 120.400 0.107 0.000 2.117 213 D HA -0.180 4.460 4.640 0.000 0.000 0.197 213 D C 2.549 178.842 176.300 -0.012 0.000 0.987 213 D CA 0.938 54.957 54.000 0.031 0.000 0.829 213 D CB -0.630 40.242 40.800 0.119 0.000 0.961 213 D HN 0.248 nan 8.370 nan 0.000 0.460 214 L N 0.891 122.164 121.223 0.084 0.000 1.989 214 L HA -0.164 4.176 4.340 0.000 0.000 0.211 214 L C 2.325 179.197 176.870 0.005 0.000 1.071 214 L CA 1.308 56.193 54.840 0.076 0.000 0.749 214 L CB -0.706 41.492 42.059 0.232 0.000 0.890 214 L HN 0.079 nan 8.230 nan 0.000 0.431 215 L N 0.365 121.581 121.223 -0.012 0.000 2.079 215 L HA -0.189 4.151 4.340 0.000 0.000 0.210 215 L C 2.617 179.412 176.870 -0.124 0.000 1.081 215 L CA 2.351 57.158 54.840 -0.055 0.000 0.752 215 L CB -0.639 41.379 42.059 -0.069 0.000 0.896 215 L HN 0.499 nan 8.230 nan 0.000 0.433 216 S N -2.912 112.654 115.700 -0.224 0.000 2.575 216 S HA 0.077 4.547 4.470 0.000 0.000 0.215 216 S C 1.126 175.666 174.600 -0.100 0.000 0.966 216 S CA 0.293 58.372 58.200 -0.201 0.000 0.911 216 S CB -0.185 62.809 63.200 -0.343 0.000 0.780 216 S HN 0.478 nan 8.310 nan 0.000 0.514 217 D N 1.199 121.556 120.400 -0.072 0.000 2.514 217 D HA 0.275 4.915 4.640 0.000 0.000 0.249 217 D C 1.665 177.948 176.300 -0.029 0.000 1.036 217 D CA -0.000 53.977 54.000 -0.037 0.000 0.911 217 D CB -0.316 40.462 40.800 -0.036 0.000 1.145 217 D HN 0.317 nan 8.370 nan 0.000 0.495 218 I N 1.562 122.108 120.570 -0.040 0.000 2.194 218 I HA -0.246 3.924 4.170 0.000 0.000 0.246 218 I C 2.114 178.230 176.117 -0.002 0.000 1.093 218 I CA 1.752 63.029 61.300 -0.037 0.000 1.355 218 I CB -0.052 37.920 38.000 -0.047 0.000 1.046 218 I HN 0.020 nan 8.210 nan 0.000 0.413 219 G N -0.168 108.632 108.800 -0.000 0.000 2.421 219 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 219 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 219 G C 1.722 176.643 174.900 0.035 0.000 1.171 219 G CA 0.750 45.856 45.100 0.010 0.000 0.775 219 G HN 0.570 nan 8.290 nan 0.000 0.543 220 A N 0.389 123.237 122.820 0.046 0.000 1.930 220 A HA 0.094 4.415 4.320 0.000 0.000 0.217 220 A C 2.470 180.160 177.584 0.176 0.000 1.175 220 A CA 1.716 53.806 52.037 0.088 0.000 0.627 220 A CB -0.326 18.725 19.000 0.084 0.000 0.815 220 A HN 0.390 nan 8.150 nan 0.000 0.443 221 M N -0.470 119.231 119.600 0.167 0.000 2.067 221 M HA -0.152 4.328 4.480 0.000 0.000 0.260 221 M C 2.572 179.140 176.300 0.447 0.000 1.069 221 M CA 1.605 57.091 55.300 0.310 0.000 1.117 221 M CB -0.441 32.163 32.600 0.007 0.000 1.334 221 M HN 0.460 nan 8.290 nan 0.000 0.407 222 A N 0.332 123.285 122.820 0.222 0.000 1.877 222 A HA -0.071 4.249 4.320 0.000 0.000 0.216 222 A C 2.363 180.027 177.584 0.133 0.000 1.186 222 A CA 1.984 54.131 52.037 0.183 0.000 0.620 222 A CB -1.048 18.003 19.000 0.084 0.000 0.822 222 A HN 0.511 nan 8.150 nan 0.000 0.443 223 A N -0.722 122.139 122.820 0.067 0.000 1.972 223 A HA -0.048 4.272 4.320 0.000 0.000 0.219 223 A C 2.414 179.960 177.584 -0.062 0.000 1.169 223 A CA 2.011 54.018 52.037 -0.051 0.000 0.635 223 A CB -0.744 18.215 19.000 -0.068 0.000 0.810 223 A HN 0.447 nan 8.150 nan 0.000 0.446 224 S N -0.854 114.915 115.700 0.114 0.000 2.383 224 S HA -0.121 4.349 4.470 0.000 0.000 0.227 224 S C 2.095 176.798 174.600 0.172 0.000 1.026 224 S CA 1.547 59.851 58.200 0.172 0.000 0.981 224 S CB -0.240 63.080 63.200 0.200 0.000 0.818 224 S HN 0.645 nan 8.310 nan 0.000 0.472 225 R N 0.925 121.487 120.500 0.103 0.000 2.090 225 R HA 0.077 4.418 4.340 0.000 0.000 0.228 225 R C 1.348 177.839 176.300 0.318 0.000 1.110 225 R CA 1.457 57.597 56.100 0.066 0.000 0.973 225 R CB -0.502 29.920 30.300 0.203 0.000 0.869 225 R HN 0.413 nan 8.270 nan 0.000 0.440 226 G N -1.080 107.851 108.800 0.218 0.000 2.144 226 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 226 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 226 G C 0.241 175.282 174.900 0.235 0.000 0.988 226 G CA 0.100 45.313 45.100 0.188 0.000 0.659 226 G HN 0.607 nan 8.290 nan 0.000 0.522 227 C N -0.863 118.568 119.300 0.218 0.000 2.349 227 C HA 0.916 5.376 4.460 0.000 0.000 0.361 227 C C 0.718 175.718 174.990 0.016 0.000 1.189 227 C CA -0.917 58.145 59.018 0.073 0.000 2.155 227 C CB 1.788 29.613 27.740 0.143 0.000 2.336 227 C HN 1.024 nan 8.230 nan 0.000 0.540 228 V N 2.050 121.940 119.914 -0.040 0.000 2.495 228 V HA 0.662 4.782 4.120 0.000 0.000 0.298 228 V C -0.639 175.429 176.094 -0.044 0.000 1.031 228 V CA -0.235 62.043 62.300 -0.037 0.000 0.871 228 V CB 1.773 33.562 31.823 -0.056 0.000 0.988 228 V HN 0.909 nan 8.190 nan 0.000 0.432 229 V N 8.376 128.271 119.914 -0.030 0.000 2.334 229 V HA 0.486 4.606 4.120 0.000 0.000 0.281 229 V C -0.027 176.037 176.094 -0.049 0.000 1.016 229 V CA -0.339 61.939 62.300 -0.036 0.000 0.832 229 V CB 1.401 33.210 31.823 -0.022 0.000 0.999 229 V HN 0.720 nan 8.190 nan 0.000 0.439 230 I N 4.916 125.439 120.570 -0.079 0.000 2.306 230 I HA 0.640 4.810 4.170 0.000 0.000 0.288 230 I C 0.467 176.537 176.117 -0.079 0.000 1.036 230 I CA -0.130 61.108 61.300 -0.103 0.000 1.221 230 I CB 1.187 39.078 38.000 -0.183 0.000 1.385 230 I HN 0.636 nan 8.210 nan 0.000 0.472 231 A N 4.832 127.630 122.820 -0.036 0.000 2.318 231 A HA 0.714 5.034 4.320 0.000 0.000 0.324 231 A C 0.094 177.682 177.584 0.007 0.000 1.170 231 A CA -0.552 51.489 52.037 0.007 0.000 0.810 231 A CB 1.049 20.082 19.000 0.056 0.000 1.198 231 A HN 0.678 nan 8.150 nan 0.000 0.484 232 S N 1.418 117.130 115.700 0.019 0.000 2.562 232 S HA 0.644 5.114 4.470 0.000 0.000 0.275 232 S C -0.615 174.022 174.600 0.062 0.000 1.281 232 S CA -0.476 57.743 58.200 0.031 0.000 1.045 232 S CB 1.145 64.364 63.200 0.031 0.000 0.962 232 S HN 1.332 nan 8.310 nan 0.000 0.503 233 L N 2.512 123.775 121.223 0.067 0.000 2.504 233 L HA 0.544 4.884 4.340 0.000 0.000 0.265 233 L C -1.642 175.269 176.870 0.068 0.000 0.975 233 L CA -0.526 54.356 54.840 0.069 0.000 0.864 233 L CB 1.118 43.218 42.059 0.068 0.000 1.212 233 L HN 0.767 nan 8.230 nan 0.000 0.416 234 N N 6.589 125.324 118.700 0.058 0.000 2.422 234 N HA 0.427 5.167 4.740 0.000 0.000 0.264 234 N C -2.181 173.353 175.510 0.040 0.000 1.063 234 N CA -1.134 51.947 53.050 0.051 0.000 0.959 234 N CB 0.962 39.472 38.487 0.039 0.000 1.087 234 N HN 0.444 nan 8.380 nan 0.000 0.483 235 P HA 0.016 nan 4.420 nan 0.000 0.249 235 P C 0.162 177.474 177.300 0.020 0.000 1.686 235 P CA 0.056 63.173 63.100 0.030 0.000 0.873 235 P CB -0.079 31.638 31.700 0.028 0.000 1.828 236 T N -0.246 114.319 114.554 0.018 0.000 2.570 236 T HA -0.140 4.211 4.350 0.000 0.000 0.266 236 T C 0.961 175.665 174.700 0.006 0.000 1.071 236 T CA 1.361 63.466 62.100 0.008 0.000 1.172 236 T CB -0.913 67.956 68.868 0.001 0.000 0.864 236 T HN 0.317 nan 8.240 nan 0.000 0.421 237 S N 2.708 118.413 115.700 0.008 0.000 3.184 237 S HA 0.065 4.535 4.470 0.000 0.000 0.376 237 S C 0.218 174.823 174.600 0.007 0.000 1.163 237 S CA 0.079 58.283 58.200 0.007 0.000 1.314 237 S CB -1.272 61.935 63.200 0.012 0.000 0.962 237 S HN 0.619 nan 8.310 nan 0.000 0.543 238 N N 1.339 120.041 118.700 0.003 0.000 4.753 238 N HA -0.172 4.568 4.740 0.000 0.000 0.349 238 N C -0.493 175.019 175.510 0.003 0.000 1.769 238 N CA 0.320 53.372 53.050 0.003 0.000 2.863 238 N CB -0.287 38.203 38.487 0.004 0.000 0.423 238 N HN 0.674 nan 8.380 nan 0.000 0.781 239 D N -0.463 119.937 120.400 0.000 0.000 2.500 239 D HA 0.102 4.742 4.640 0.000 0.000 0.217 239 D C -0.187 176.112 176.300 -0.002 0.000 1.159 239 D CA -0.083 53.916 54.000 -0.001 0.000 0.828 239 D CB 0.365 41.163 40.800 -0.003 0.000 1.039 239 D HN 0.481 nan 8.370 nan 0.000 0.512 240 D N 0.299 120.698 120.400 -0.001 0.000 2.335 240 D HA -0.038 4.602 4.640 0.000 0.000 0.236 240 D C 0.280 176.580 176.300 -0.001 0.000 1.297 240 D CA 0.124 54.123 54.000 -0.002 0.000 0.906 240 D CB 0.830 41.630 40.800 -0.000 0.000 1.164 240 D HN -0.249 nan 8.370 nan 0.000 0.469 241 K N 1.348 121.746 120.400 -0.002 0.000 3.077 241 K HA 0.109 4.429 4.320 0.000 0.000 0.269 241 K C 0.432 177.033 176.600 0.001 0.000 0.973 241 K CA 0.075 56.360 56.287 -0.002 0.000 1.162 241 K CB -0.358 32.139 32.500 -0.004 0.000 1.079 241 K HN 0.357 nan 8.250 nan 0.000 0.456 242 I N 0.262 120.834 120.570 0.003 0.000 3.684 242 I HA -0.096 4.074 4.170 0.000 0.000 0.304 242 I C 1.467 177.590 176.117 0.010 0.000 1.278 242 I CA 0.564 61.868 61.300 0.007 0.000 1.272 242 I CB -0.777 37.227 38.000 0.008 0.000 1.029 242 I HN 0.028 nan 8.210 nan 0.000 0.458 243 V N -1.364 118.555 119.914 0.008 0.000 3.241 243 V HA -0.083 4.037 4.120 0.000 0.000 0.269 243 V C 1.850 177.951 176.094 0.012 0.000 1.151 243 V CA 1.282 63.589 62.300 0.010 0.000 1.158 243 V CB -0.673 31.153 31.823 0.005 0.000 0.764 243 V HN 0.149 nan 8.190 nan 0.000 0.508 244 E N -0.182 120.023 120.200 0.009 0.000 2.442 244 E HA 0.130 4.480 4.350 0.000 0.000 0.195 244 E C 1.474 178.082 176.600 0.014 0.000 1.030 244 E CA 0.474 56.880 56.400 0.009 0.000 0.869 244 E CB 0.200 29.903 29.700 0.005 0.000 0.857 244 E HN 0.649 nan 8.360 nan 0.000 0.505 245 L N -0.137 121.096 121.223 0.016 0.000 2.013 245 L HA -0.077 4.263 4.340 0.000 0.000 0.204 245 L C 2.227 179.113 176.870 0.027 0.000 1.081 245 L CA 1.766 56.618 54.840 0.021 0.000 0.751 245 L CB -0.943 41.128 42.059 0.021 0.000 0.901 245 L HN 0.132 nan 8.230 nan 0.000 0.440 246 V N -1.486 118.446 119.914 0.029 0.000 2.380 246 V HA -0.226 3.894 4.120 0.000 0.000 0.251 246 V C 1.775 177.889 176.094 0.033 0.000 1.063 246 V CA 1.692 64.013 62.300 0.035 0.000 1.055 246 V CB -1.294 30.552 31.823 0.038 0.000 0.657 246 V HN 0.498 nan 8.190 nan 0.000 0.455 247 K N -0.154 120.263 120.400 0.028 0.000 2.156 247 K HA 0.059 4.379 4.320 0.000 0.000 0.242 247 K C 1.219 177.832 176.600 0.020 0.000 1.033 247 K CA 0.656 56.957 56.287 0.024 0.000 0.878 247 K CB 0.481 32.993 32.500 0.020 0.000 1.057 247 K HN 0.437 nan 8.250 nan 0.000 0.505 248 E N 0.012 120.221 120.200 0.015 0.000 4.609 248 E HA -0.350 4.000 4.350 0.000 0.000 0.178 248 E C 1.003 177.613 176.600 0.016 0.000 1.274 248 E CA 2.704 59.111 56.400 0.013 0.000 2.344 248 E CB -1.851 27.858 29.700 0.013 0.000 1.833 248 E HN 0.670 nan 8.360 nan 0.000 0.404 249 A N -0.065 122.768 122.820 0.023 0.000 2.015 249 A HA 0.004 4.324 4.320 0.000 0.000 0.219 249 A C 2.314 179.911 177.584 0.023 0.000 1.163 249 A CA 2.150 54.203 52.037 0.027 0.000 0.646 249 A CB -0.446 18.577 19.000 0.038 0.000 0.806 249 A HN 0.359 nan 8.150 nan 0.000 0.448 250 S N -0.945 114.768 115.700 0.023 0.000 2.348 250 S HA -0.072 4.398 4.470 0.000 0.000 0.219 250 S C 2.048 176.654 174.600 0.011 0.000 1.033 250 S CA 1.024 59.236 58.200 0.021 0.000 0.974 250 S CB -0.286 62.930 63.200 0.027 0.000 0.868 250 S HN 0.663 nan 8.310 nan 0.000 0.459 251 R N 0.979 121.484 120.500 0.008 0.000 2.159 251 R HA -0.071 4.269 4.340 0.000 0.000 0.237 251 R C 2.365 178.662 176.300 -0.005 0.000 1.131 251 R CA 1.494 57.593 56.100 -0.001 0.000 0.982 251 R CB -0.310 29.989 30.300 -0.002 0.000 0.868 251 R HN 0.350 nan 8.270 nan 0.000 0.453 252 S N -0.542 115.159 115.700 0.001 0.000 2.425 252 S HA 0.010 4.480 4.470 0.000 0.000 0.225 252 S C 0.772 175.368 174.600 -0.006 0.000 1.024 252 S CA 0.897 59.097 58.200 -0.000 0.000 0.951 252 S CB 0.090 63.295 63.200 0.008 0.000 0.796 252 S HN 0.466 nan 8.310 nan 0.000 0.498 253 N N 0.619 119.315 118.700 -0.008 0.000 2.214 253 N HA 0.319 5.059 4.740 0.000 0.000 0.214 253 N C -0.999 174.503 175.510 -0.013 0.000 1.132 253 N CA -0.133 52.907 53.050 -0.016 0.000 0.856 253 N CB 1.114 39.586 38.487 -0.026 0.000 1.020 253 N HN 0.058 nan 8.380 nan 0.000 0.509 254 S N -1.256 114.437 115.700 -0.011 0.000 2.532 254 S HA 0.293 4.763 4.470 0.000 0.000 0.301 254 S C 0.893 175.478 174.600 -0.025 0.000 1.083 254 S CA -0.688 57.504 58.200 -0.013 0.000 1.025 254 S CB 1.919 65.114 63.200 -0.007 0.000 1.056 254 S HN 0.085 nan 8.310 nan 0.000 0.494 255 T N 1.605 116.142 114.554 -0.029 0.000 2.937 255 T HA 0.122 4.472 4.350 0.000 0.000 0.260 255 T C 0.439 175.105 174.700 -0.057 0.000 1.051 255 T CA 0.679 62.750 62.100 -0.048 0.000 1.141 255 T CB 0.087 68.926 68.868 -0.047 0.000 0.879 255 T HN 0.489 nan 8.240 nan 0.000 0.459 256 S N -0.117 115.561 115.700 -0.036 0.000 2.564 256 S HA 0.684 5.154 4.470 0.000 0.000 0.274 256 S C -1.396 173.192 174.600 -0.020 0.000 1.124 256 S CA -0.797 57.383 58.200 -0.034 0.000 0.869 256 S CB 2.191 65.385 63.200 -0.009 0.000 1.105 256 S HN 0.171 nan 8.310 nan 0.000 0.472 257 L N 2.121 123.330 121.223 -0.023 0.000 2.365 257 L HA 0.717 5.057 4.340 0.000 0.000 0.273 257 L C -1.489 175.382 176.870 0.002 0.000 1.000 257 L CA -0.768 54.069 54.840 -0.005 0.000 0.819 257 L CB 1.911 43.967 42.059 -0.004 0.000 1.284 257 L HN 0.432 nan 8.230 nan 0.000 0.418 258 V N 5.262 125.196 119.914 0.034 0.000 2.380 258 V HA 0.431 4.551 4.120 0.000 0.000 0.286 258 V C -0.189 176.029 176.094 0.208 0.000 1.015 258 V CA -0.434 61.913 62.300 0.078 0.000 0.834 258 V CB 1.639 33.462 31.823 -0.001 0.000 1.009 258 V HN 0.546 nan 8.190 nan 0.000 0.428 259 I N 2.288 122.999 120.570 0.234 0.000 2.569 259 I HA 0.817 4.987 4.170 0.000 0.000 0.296 259 I C 0.449 176.668 176.117 0.169 0.000 1.028 259 I CA -0.514 60.919 61.300 0.223 0.000 1.082 259 I CB 2.363 40.409 38.000 0.076 0.000 1.264 259 I HN 0.551 nan 8.210 nan 0.000 0.429 260 S N 3.224 118.849 115.700 -0.125 0.000 2.593 260 S HA 0.513 4.983 4.470 0.000 0.000 0.269 260 S C 0.333 174.711 174.600 -0.369 0.000 1.334 260 S CA -0.019 57.749 58.200 -0.720 0.000 1.015 260 S CB 1.122 63.704 63.200 -1.030 0.000 0.912 260 S HN 0.907 nan 8.310 nan 0.000 0.541 261 T N -1.983 112.335 114.554 -0.393 0.000 2.841 261 T HA 0.470 4.820 4.350 0.000 0.000 0.276 261 T C 0.054 174.636 174.700 -0.196 0.000 1.003 261 T CA -0.296 61.676 62.100 -0.214 0.000 0.995 261 T CB 0.621 69.400 68.868 -0.149 0.000 1.260 261 T HN 0.558 nan 8.240 nan 0.000 0.581 262 D N -0.409 119.917 120.400 -0.124 0.000 2.363 262 D HA 0.097 4.737 4.640 0.000 0.000 0.220 262 D C 0.422 176.668 176.300 -0.089 0.000 0.994 262 D CA 0.014 53.956 54.000 -0.097 0.000 0.890 262 D CB -0.480 40.282 40.800 -0.063 0.000 0.906 262 D HN 0.308 nan 8.370 nan 0.000 0.530 263 V N 1.955 121.810 119.914 -0.099 0.000 2.370 263 V HA 0.094 4.214 4.120 0.000 0.000 0.279 263 V C 0.069 176.100 176.094 -0.104 0.000 1.029 263 V CA -0.984 61.272 62.300 -0.073 0.000 0.870 263 V CB 1.266 33.061 31.823 -0.046 0.000 0.984 263 V HN 0.031 nan 8.190 nan 0.000 0.451 264 D N 4.030 124.388 120.400 -0.070 0.000 2.525 264 D HA 0.235 4.875 4.640 0.000 0.000 0.235 264 D C 1.296 177.573 176.300 -0.039 0.000 1.137 264 D CA 1.715 55.678 54.000 -0.062 0.000 0.868 264 D CB 1.224 42.023 40.800 -0.002 0.000 1.180 264 D HN 0.972 nan 8.370 nan 0.000 0.465 265 G N 2.494 111.263 108.800 -0.050 0.000 2.234 265 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 265 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 265 G C 0.372 175.298 174.900 0.044 0.000 0.987 265 G CA 0.479 45.602 45.100 0.038 0.000 0.625 265 G HN 0.604 nan 8.290 nan 0.000 0.532 266 E N -0.269 119.859 120.200 -0.119 0.000 2.197 266 E HA 0.559 4.909 4.350 0.000 0.000 0.281 266 E C -0.640 175.815 176.600 -0.241 0.000 0.995 266 E CA -1.069 55.299 56.400 -0.054 0.000 0.808 266 E CB 0.671 30.345 29.700 -0.042 0.000 1.093 266 E HN 0.295 nan 8.360 nan 0.000 0.394 267 W N 1.908 123.194 121.300 -0.024 0.000 2.950 267 W HA 0.353 5.013 4.660 0.000 0.000 0.340 267 W C -0.528 175.961 176.519 -0.050 0.000 1.139 267 W CA -0.660 56.665 57.345 -0.033 0.000 1.188 267 W CB 1.580 31.018 29.460 -0.037 0.000 1.426 267 W HN 0.416 nan 8.180 nan 0.000 0.531 268 Q N 1.058 120.959 119.800 0.169 0.000 2.316 268 Q HA 0.665 5.005 4.340 0.000 0.000 0.264 268 Q C -1.445 174.538 176.000 -0.029 0.000 0.987 268 Q CA -0.589 55.229 55.803 0.025 0.000 0.852 268 Q CB 1.922 30.658 28.738 -0.003 0.000 1.287 268 Q HN 0.383 nan 8.270 nan 0.000 0.448 269 V N 5.148 124.932 119.914 -0.216 0.000 2.357 269 V HA 0.389 4.509 4.120 0.000 0.000 0.284 269 V C -0.762 175.172 176.094 -0.266 0.000 1.018 269 V CA -0.766 61.358 62.300 -0.293 0.000 0.841 269 V CB 1.292 32.733 31.823 -0.637 0.000 0.991 269 V HN 0.657 nan 8.190 nan 0.000 0.437 270 L N 4.693 125.831 121.223 -0.142 0.000 2.305 270 L HA 0.642 4.982 4.340 0.000 0.000 0.284 270 L C 0.119 176.924 176.870 -0.108 0.000 1.013 270 L CA 0.133 54.906 54.840 -0.112 0.000 0.819 270 L CB 1.492 43.509 42.059 -0.069 0.000 1.227 270 L HN 0.790 nan 8.230 nan 0.000 0.417 271 T N 3.162 117.637 114.554 -0.131 0.000 2.861 271 T HA 0.548 4.898 4.350 0.000 0.000 0.287 271 T C -0.206 174.361 174.700 -0.223 0.000 1.003 271 T CA -0.775 61.229 62.100 -0.160 0.000 0.977 271 T CB 1.351 70.121 68.868 -0.164 0.000 0.996 271 T HN 0.580 nan 8.240 nan 0.000 0.448 272 R N 3.259 123.630 120.500 -0.214 0.000 2.210 272 R HA 0.301 4.641 4.340 0.000 0.000 0.338 272 R C 1.538 177.609 176.300 -0.383 0.000 1.062 272 R CA -0.116 55.846 56.100 -0.230 0.000 0.902 272 R CB 0.667 30.880 30.300 -0.145 0.000 1.050 272 R HN 0.897 nan 8.270 nan 0.000 0.461 273 T N -0.819 113.434 114.554 -0.502 0.000 3.113 273 T HA 0.214 4.564 4.350 0.000 0.000 0.256 273 T C 0.888 175.335 174.700 -0.422 0.000 1.131 273 T CA 0.266 61.882 62.100 -0.807 0.000 1.074 273 T CB 0.343 68.654 68.868 -0.927 0.000 0.944 273 T HN 0.702 nan 8.240 nan 0.000 0.516 274 G N 0.480 109.137 108.800 -0.240 0.000 2.336 274 G HA2 0.237 4.197 3.960 0.000 0.000 0.300 274 G HA3 0.237 4.197 3.960 0.000 0.000 0.300 274 G C -1.638 173.217 174.900 -0.074 0.000 1.375 274 G CA -0.974 44.047 45.100 -0.132 0.000 0.885 274 G HN 0.295 nan 8.290 nan 0.000 0.599 275 E N 0.162 120.337 120.200 -0.042 0.000 2.491 275 E HA 0.366 4.716 4.350 0.000 0.000 0.250 275 E C 1.476 178.080 176.600 0.006 0.000 1.061 275 E CA 1.312 57.706 56.400 -0.009 0.000 0.942 275 E CB -0.364 29.340 29.700 0.008 0.000 0.957 275 E HN 2.226 nan 8.360 nan 0.000 0.480 276 G N 3.619 112.428 108.800 0.014 0.000 2.168 276 G HA2 -0.278 3.682 3.960 0.000 0.000 0.263 276 G HA3 -0.278 3.682 3.960 0.000 0.000 0.263 276 G C -0.009 174.906 174.900 0.026 0.000 0.977 276 G CA 0.417 45.537 45.100 0.033 0.000 0.659 276 G HN 0.423 nan 8.290 nan 0.000 0.533 277 L N -0.046 121.180 121.223 0.005 0.000 2.488 277 L HA 0.501 4.841 4.340 0.000 0.000 0.249 277 L C 1.215 178.084 176.870 -0.002 0.000 1.151 277 L CA -0.540 54.313 54.840 0.021 0.000 0.806 277 L CB 0.305 42.371 42.059 0.012 0.000 1.261 277 L HN 0.327 nan 8.230 nan 0.000 0.484 278 Q N 0.516 120.328 119.800 0.020 0.000 2.352 278 Q HA 0.193 4.533 4.340 0.000 0.000 0.260 278 Q C -0.264 175.699 176.000 -0.062 0.000 0.976 278 Q CA -0.047 55.756 55.803 0.000 0.000 0.881 278 Q CB 0.711 29.474 28.738 0.043 0.000 1.235 278 Q HN 0.287 nan 8.270 nan 0.000 0.419 279 R N 3.175 123.640 120.500 -0.058 0.000 2.221 279 R HA 0.325 4.665 4.340 0.000 0.000 0.327 279 R C -0.927 175.331 176.300 -0.071 0.000 1.033 279 R CA -0.241 55.805 56.100 -0.090 0.000 0.887 279 R CB 0.319 30.578 30.300 -0.068 0.000 1.057 279 R HN 0.545 nan 8.270 nan 0.000 0.455 280 L N 2.254 123.417 121.223 -0.100 0.000 2.387 280 L HA 0.516 4.856 4.340 0.000 0.000 0.266 280 L C 0.354 177.191 176.870 -0.054 0.000 1.059 280 L CA -0.674 54.139 54.840 -0.046 0.000 0.801 280 L CB 1.892 43.939 42.059 -0.020 0.000 1.223 280 L HN 0.624 nan 8.230 nan 0.000 0.456 281 T N 0.464 115.005 114.554 -0.022 0.000 2.933 281 T HA 0.508 4.858 4.350 0.000 0.000 0.305 281 T C -1.290 173.398 174.700 -0.020 0.000 1.092 281 T CA -0.514 61.547 62.100 -0.065 0.000 1.008 281 T CB 0.815 69.653 68.868 -0.050 0.000 1.102 281 T HN 0.852 nan 8.240 nan 0.000 0.469 282 H N 0.731 119.719 119.070 -0.137 0.000 3.008 282 H HA 0.633 5.189 4.556 0.000 0.000 0.354 282 H C -1.408 173.862 175.328 -0.097 0.000 1.252 282 H CA -0.783 55.158 56.048 -0.177 0.000 1.117 282 H CB 1.339 30.776 29.762 -0.542 0.000 1.857 282 H HN 0.524 nan 8.280 nan 0.000 0.547 283 T N 1.675 116.294 114.554 0.109 0.000 2.945 283 T HA 0.470 4.820 4.350 0.000 0.000 0.286 283 T C -0.501 174.327 174.700 0.214 0.000 1.025 283 T CA -0.664 61.500 62.100 0.105 0.000 1.039 283 T CB 1.240 70.166 68.868 0.098 0.000 1.068 283 T HN 0.254 nan 8.240 nan 0.000 0.497 284 L N 2.715 124.055 121.223 0.195 0.000 2.386 284 L HA 0.478 4.818 4.340 0.000 0.000 0.271 284 L C -0.674 176.308 176.870 0.185 0.000 0.993 284 L CA -0.558 54.416 54.840 0.223 0.000 0.819 284 L CB 2.093 44.285 42.059 0.220 0.000 1.294 284 L HN 0.486 nan 8.230 nan 0.000 0.414 285 Q N 1.899 121.775 119.800 0.127 0.000 2.309 285 Q HA 0.808 5.148 4.340 0.000 0.000 0.264 285 Q C -0.309 175.549 176.000 -0.237 0.000 1.008 285 Q CA -0.478 55.355 55.803 0.049 0.000 0.853 285 Q CB 2.316 31.155 28.738 0.168 0.000 1.314 285 Q HN 0.748 nan 8.270 nan 0.000 0.448 286 T N -2.156 112.226 114.554 -0.286 0.000 2.841 286 T HA 0.870 5.220 4.350 0.000 0.000 0.296 286 T C -0.668 173.824 174.700 -0.347 0.000 1.166 286 T CA -0.704 61.112 62.100 -0.474 0.000 1.007 286 T CB 1.723 70.472 68.868 -0.199 0.000 1.253 286 T HN 0.605 nan 8.240 nan 0.000 0.511 287 S N -0.030 115.499 115.700 -0.286 0.000 2.547 287 S HA 0.638 5.108 4.470 0.000 0.000 0.270 287 S C -1.800 172.726 174.600 -0.124 0.000 1.150 287 S CA -1.041 57.117 58.200 -0.071 0.000 0.850 287 S CB 0.606 63.927 63.200 0.202 0.000 1.118 287 S HN 0.736 nan 8.310 nan 0.000 0.461 288 Y N 0.691 121.040 120.300 0.080 0.000 2.335 288 Y HA 0.721 5.271 4.550 0.000 0.000 0.323 288 Y C 1.271 177.204 175.900 0.055 0.000 1.224 288 Y CA 0.746 58.883 58.100 0.063 0.000 1.241 288 Y CB 1.372 39.864 38.460 0.054 0.000 1.235 288 Y HN 1.120 nan 8.280 nan 0.000 0.492 289 G N 0.235 109.176 108.800 0.235 0.000 3.211 289 G HA2 0.294 4.254 3.960 0.000 0.000 0.167 289 G HA3 0.294 4.254 3.960 0.000 0.000 0.167 289 G C -1.150 173.797 174.900 0.078 0.000 1.212 289 G CA -0.751 44.424 45.100 0.124 0.000 0.928 289 G HN 0.530 nan 8.290 nan 0.000 0.607 290 E N -0.301 119.901 120.200 0.002 0.000 2.366 290 E HA 0.241 4.591 4.350 0.000 0.000 0.266 290 E C -0.202 176.354 176.600 -0.072 0.000 1.051 290 E CA -0.365 55.950 56.400 -0.142 0.000 0.884 290 E CB 0.139 29.677 29.700 -0.270 0.000 1.006 290 E HN 0.552 nan 8.360 nan 0.000 0.417 291 H N 2.149 121.235 119.070 0.028 0.000 2.820 291 H HA -0.169 4.387 4.556 0.000 0.000 0.295 291 H C 0.087 175.431 175.328 0.028 0.000 1.187 291 H CA 0.873 56.930 56.048 0.015 0.000 1.144 291 H CB -2.044 27.726 29.762 0.014 0.000 1.354 291 H HN 0.581 nan 8.280 nan 0.000 0.395 292 S N -2.679 113.087 115.700 0.110 0.000 3.561 292 S HA -0.174 4.296 4.470 0.000 0.000 0.318 292 S C 0.746 175.533 174.600 0.312 0.000 1.181 292 S CA 0.678 58.956 58.200 0.130 0.000 0.916 292 S CB -1.233 61.974 63.200 0.013 0.000 0.966 292 S HN 0.379 nan 8.310 nan 0.000 0.550 293 V N 2.522 122.583 119.914 0.245 0.000 2.508 293 V HA 0.266 4.386 4.120 0.000 0.000 0.281 293 V C 0.596 176.799 176.094 0.180 0.000 1.041 293 V CA -0.144 62.265 62.300 0.181 0.000 1.016 293 V CB 1.262 33.158 31.823 0.122 0.000 0.984 293 V HN 0.474 nan 8.190 nan 0.000 0.478 294 L N 5.329 126.596 121.223 0.074 0.000 2.325 294 L HA 0.588 4.928 4.340 0.000 0.000 0.279 294 L C 0.028 176.844 176.870 -0.090 0.000 1.054 294 L CA 0.320 55.083 54.840 -0.128 0.000 0.804 294 L CB 1.872 43.784 42.059 -0.245 0.000 1.200 294 L HN 0.693 nan 8.230 nan 0.000 0.436 295 T N 5.547 120.038 114.554 -0.105 0.000 2.861 295 T HA 0.533 4.884 4.350 0.000 0.000 0.287 295 T C -0.046 174.602 174.700 -0.087 0.000 1.003 295 T CA -0.318 61.766 62.100 -0.027 0.000 0.977 295 T CB 1.561 70.477 68.868 0.081 0.000 0.996 295 T HN 0.383 nan 8.240 nan 0.000 0.448 296 I N 4.190 124.759 120.570 -0.002 0.000 2.304 296 I HA 0.244 4.414 4.170 0.000 0.000 0.291 296 I C 0.269 176.489 176.117 0.172 0.000 1.018 296 I CA -0.938 60.373 61.300 0.019 0.000 1.260 296 I CB 0.530 38.611 38.000 0.135 0.000 1.390 296 I HN 0.541 nan 8.210 nan 0.000 0.475 297 H N 4.019 123.155 119.070 0.111 0.000 2.790 297 H HA 0.220 4.776 4.556 0.000 0.000 0.358 297 H C 0.267 175.615 175.328 0.034 0.000 1.103 297 H CA -0.314 55.776 56.048 0.069 0.000 1.426 297 H CB 0.565 30.360 29.762 0.055 0.000 1.424 297 H HN 0.552 nan 8.280 nan 0.000 0.599 298 T N -0.886 113.720 114.554 0.086 0.000 2.841 298 T HA 0.453 4.804 4.350 0.000 0.000 0.285 298 T C 0.362 175.029 174.700 -0.055 0.000 0.991 298 T CA -1.004 61.046 62.100 -0.083 0.000 0.966 298 T CB 1.254 69.941 68.868 -0.301 0.000 0.962 298 T HN 0.590 nan 8.240 nan 0.000 0.438 299 S N 1.722 117.389 115.700 -0.055 0.000 2.611 299 S HA 0.687 5.157 4.470 0.000 0.000 0.252 299 S C 0.320 174.879 174.600 -0.068 0.000 1.369 299 S CA 0.059 58.231 58.200 -0.046 0.000 0.975 299 S CB -0.057 63.117 63.200 -0.044 0.000 0.937 299 S HN 1.643 nan 8.310 nan 0.000 0.584 300 K N 0.000 120.367 120.400 -0.055 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543