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 3dbg_1_A DATA FIRST_RESID 22 DATA SEQUENCE REPPVAGGGV PLLGHGWRLA RDPLAFMSQL RDHGDVVRIK LGPKTVYAVT DATA SEQUENCE NPELTGALAL NPDYXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXRRTIQP DATA SEQUENCE AFRLDAIPAY GPIMEEEAHA LTERWQPGKT VDATSESFRV AVRVAARCLL DATA SEQUENCE RGQYMDERAE RLCVALATVF RGXXXXXXXX XXXXXXXXXX XXXXXXDALA DATA SEQUENCE DLHLLVDEII AERRASGQKP DDLLTALLEA XXXXXXXXGE QEIHDQVVAI DATA SEQUENCE LTPGSETIAS TIMWLLQALA DHPEHADRIR DEVEAVTGGR PVAFEDVRKL DATA SEQUENCE RHTGNVIVEA MRLRPAVWVL TRRAVAESEL GGYRIPAGAD IIYSPYAIQR DATA SEQUENCE DPKSYDDNLE FDPDRWLPER AANVPKYAMK PFSAGKRKCP SDHFSMAQLT DATA SEQUENCE LITAALATKY RFEQVAGSND AVRVGITLRP HDLLVRPVAR H 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.287 176.300 -0.021 0.000 0.893 22 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 22 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 23 E N 3.159 123.338 120.200 -0.035 0.000 2.266 23 E HA 0.618 4.962 4.350 -0.010 0.000 0.268 23 E C -2.911 173.790 176.600 0.168 0.000 0.879 23 E CA -2.424 53.982 56.400 0.010 0.000 0.762 23 E CB 3.118 32.762 29.700 -0.094 0.000 1.199 23 E HN 0.013 nan 8.360 nan 0.000 0.422 24 P HA 0.262 nan 4.420 nan 0.000 0.282 24 P C -2.496 175.029 177.300 0.375 0.000 1.249 24 P CA -1.230 62.037 63.100 0.278 0.000 0.806 24 P CB 0.307 32.124 31.700 0.195 0.000 0.984 25 P HA -0.020 nan 4.420 nan 0.000 0.269 25 P C -0.668 176.693 177.300 0.101 0.000 1.217 25 P CA 0.189 63.344 63.100 0.093 0.000 0.783 25 P CB 0.282 31.979 31.700 -0.006 0.000 0.898 26 V N 1.225 121.169 119.914 0.049 0.000 2.649 26 V HA 0.420 4.534 4.120 -0.010 0.000 0.292 26 V C 0.707 176.797 176.094 -0.007 0.000 1.055 26 V CA -0.517 61.807 62.300 0.039 0.000 1.023 26 V CB 0.593 32.442 31.823 0.043 0.000 0.992 26 V HN 0.660 nan 8.190 nan 0.000 0.480 27 A N 3.491 126.312 122.820 0.002 0.000 2.322 27 A HA 0.704 5.018 4.320 -0.010 0.000 0.269 27 A C 1.147 178.732 177.584 0.001 0.000 1.094 27 A CA 0.312 52.368 52.037 0.031 0.000 0.807 27 A CB 0.735 19.773 19.000 0.064 0.000 1.047 27 A HN 1.000 nan 8.150 nan 0.000 0.487 28 G N 0.223 109.086 108.800 0.105 0.000 2.695 28 G HA2 0.472 4.426 3.960 -0.010 0.000 0.219 28 G HA3 0.472 4.426 3.960 -0.010 0.000 0.219 28 G C 0.585 175.618 174.900 0.222 0.000 1.295 28 G CA 0.436 45.574 45.100 0.062 0.000 0.882 28 G HN 1.990 nan 8.290 nan 0.000 0.570 29 G N -1.241 107.935 108.800 0.626 0.000 1.788 29 G HA2 0.589 4.543 3.960 -0.010 0.000 0.267 29 G HA3 0.589 4.543 3.960 -0.010 0.000 0.267 29 G C -0.396 174.601 174.900 0.161 0.000 1.786 29 G CA 0.335 45.611 45.100 0.293 0.000 0.915 29 G HN 1.006 nan 8.290 nan 0.000 0.625 30 G N -0.577 108.123 108.800 -0.167 0.000 3.058 30 G HA2 0.958 4.912 3.960 -0.010 0.000 0.282 30 G HA3 0.958 4.912 3.960 -0.010 0.000 0.282 30 G C -0.623 174.186 174.900 -0.152 0.000 1.248 30 G CA 0.125 45.072 45.100 -0.256 0.000 0.822 30 G HN 1.362 nan 8.290 nan 0.000 0.579 31 V N -0.778 119.048 119.914 -0.148 0.000 3.166 31 V HA 0.550 4.664 4.120 -0.010 0.000 0.317 31 V C -1.558 174.470 176.094 -0.110 0.000 1.136 31 V CA -1.526 60.695 62.300 -0.132 0.000 1.035 31 V CB 1.209 32.922 31.823 -0.183 0.000 1.110 31 V HN 0.510 nan 8.190 nan 0.000 0.450 32 P HA -0.183 nan 4.420 nan 0.000 0.224 32 P C 1.672 178.940 177.300 -0.054 0.000 0.880 32 P CA 1.386 64.443 63.100 -0.072 0.000 1.070 32 P CB -0.024 31.631 31.700 -0.076 0.000 0.652 33 L N -2.182 119.016 121.223 -0.042 0.000 2.079 33 L HA -0.112 4.222 4.340 -0.010 0.000 0.210 33 L C 1.081 177.945 176.870 -0.009 0.000 1.081 33 L CA 1.168 55.996 54.840 -0.020 0.000 0.752 33 L CB -0.768 41.284 42.059 -0.011 0.000 0.896 33 L HN 0.117 nan 8.230 nan 0.000 0.433 34 L N -4.249 116.971 121.223 -0.005 0.000 2.489 34 L HA 0.559 4.893 4.340 -0.010 0.000 0.257 34 L C 0.822 177.689 176.870 -0.004 0.000 1.215 34 L CA -0.609 54.239 54.840 0.014 0.000 0.915 34 L CB 0.413 42.506 42.059 0.056 0.000 1.146 34 L HN -0.084 nan 8.230 nan 0.000 0.494 35 G N 0.988 109.745 108.800 -0.073 0.000 2.900 35 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.212 35 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.212 35 G C 1.044 175.829 174.900 -0.191 0.000 1.359 35 G CA 1.035 46.016 45.100 -0.198 0.000 0.800 35 G HN 0.764 nan 8.290 nan 0.000 0.680 36 H N 1.192 120.270 119.070 0.013 0.000 2.546 36 H HA 0.017 4.567 4.556 -0.010 0.000 0.277 36 H C 2.740 177.938 175.328 -0.217 0.000 1.004 36 H CA 0.745 56.731 56.048 -0.102 0.000 1.231 36 H CB -0.605 29.137 29.762 -0.033 0.000 1.382 36 H HN 0.410 nan 8.280 nan 0.000 0.580 37 G N 0.812 109.612 108.800 0.001 0.000 2.442 37 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.219 37 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.219 37 G C 1.606 176.496 174.900 -0.018 0.000 1.141 37 G CA 0.402 45.491 45.100 -0.017 0.000 0.763 37 G HN 0.462 nan 8.290 nan 0.000 0.554 38 W N 1.286 122.511 121.300 -0.126 0.000 2.452 38 W HA 0.045 4.699 4.660 -0.009 0.000 0.313 38 W C 2.585 179.033 176.519 -0.119 0.000 1.176 38 W CA 0.985 58.270 57.345 -0.099 0.000 1.350 38 W CB -0.256 29.162 29.460 -0.070 0.000 1.148 38 W HN 0.146 nan 8.180 nan 0.000 0.498 39 R N 0.308 120.862 120.500 0.090 0.000 2.127 39 R HA -0.230 4.104 4.340 -0.010 0.000 0.238 39 R C 2.228 178.372 176.300 -0.259 0.000 1.134 39 R CA 1.710 57.803 56.100 -0.012 0.000 0.975 39 R CB -0.846 29.529 30.300 0.126 0.000 0.865 39 R HN 0.198 nan 8.270 nan 0.000 0.447 40 L N 0.532 121.445 121.223 -0.516 0.000 1.994 40 L HA -0.110 4.224 4.340 -0.010 0.000 0.208 40 L C 2.218 178.948 176.870 -0.234 0.000 1.071 40 L CA 2.117 56.664 54.840 -0.489 0.000 0.745 40 L CB -0.661 41.095 42.059 -0.504 0.000 0.892 40 L HN 0.105 nan 8.230 nan 0.000 0.431 41 A N -0.736 121.923 122.820 -0.267 0.000 2.015 41 A HA -0.198 4.116 4.320 -0.010 0.000 0.219 41 A C 2.482 179.882 177.584 -0.306 0.000 1.163 41 A CA 1.511 53.391 52.037 -0.261 0.000 0.646 41 A CB -0.623 18.195 19.000 -0.304 0.000 0.806 41 A HN 0.523 nan 8.150 nan 0.000 0.448 42 R N -0.910 119.361 120.500 -0.382 0.000 2.090 42 R HA -0.091 4.243 4.340 -0.010 0.000 0.228 42 R C -0.446 175.755 176.300 -0.165 0.000 1.110 42 R CA 1.634 57.545 56.100 -0.314 0.000 0.973 42 R CB 0.167 30.286 30.300 -0.302 0.000 0.869 42 R HN 0.310 nan 8.270 nan 0.000 0.440 43 D N -1.614 118.716 120.400 -0.116 0.000 2.752 43 D HA 0.161 4.795 4.640 -0.010 0.000 0.242 43 D C -2.250 174.032 176.300 -0.031 0.000 1.295 43 D CA -1.702 52.256 54.000 -0.070 0.000 0.846 43 D CB 1.417 42.206 40.800 -0.019 0.000 1.454 43 D HN -0.138 nan 8.370 nan 0.000 0.535 44 P HA -0.170 nan 4.420 nan 0.000 0.216 44 P C 1.920 179.226 177.300 0.011 0.000 1.167 44 P CA 1.097 64.191 63.100 -0.010 0.000 0.914 44 P CB 0.353 31.934 31.700 -0.198 0.000 0.793 45 L N -1.525 119.545 121.223 -0.254 0.000 2.042 45 L HA -0.219 4.116 4.340 -0.010 0.000 0.210 45 L C 2.479 179.361 176.870 0.020 0.000 1.076 45 L CA 1.806 56.465 54.840 -0.300 0.000 0.749 45 L CB -1.193 40.522 42.059 -0.573 0.000 0.893 45 L HN -0.019 nan 8.230 nan 0.000 0.432 46 A N -0.440 122.406 122.820 0.042 0.000 1.930 46 A HA -0.233 4.081 4.320 -0.010 0.000 0.217 46 A C 2.144 179.803 177.584 0.125 0.000 1.175 46 A CA 1.180 53.272 52.037 0.092 0.000 0.627 46 A CB -0.718 18.328 19.000 0.076 0.000 0.815 46 A HN 0.379 nan 8.150 nan 0.000 0.443 47 F N 0.385 120.346 119.950 0.018 0.000 2.102 47 F HA -0.206 4.315 4.527 -0.010 0.000 0.298 47 F C 2.227 178.042 175.800 0.025 0.000 1.105 47 F CA 1.952 59.967 58.000 0.025 0.000 1.239 47 F CB -0.211 38.813 39.000 0.041 0.000 0.991 47 F HN 0.091 nan 8.300 nan 0.000 0.474 48 M N -0.192 119.453 119.600 0.074 0.000 2.117 48 M HA -0.177 4.297 4.480 -0.010 0.000 0.262 48 M C 2.315 178.592 176.300 -0.037 0.000 1.065 48 M CA 1.569 56.877 55.300 0.013 0.000 1.114 48 M CB -1.756 30.992 32.600 0.247 0.000 1.361 48 M HN 0.094 nan 8.290 nan 0.000 0.408 49 S N 0.446 116.174 115.700 0.046 0.000 2.423 49 S HA -0.125 4.339 4.470 -0.010 0.000 0.231 49 S C 2.366 176.912 174.600 -0.090 0.000 1.014 49 S CA 1.440 59.652 58.200 0.020 0.000 0.965 49 S CB -0.486 62.763 63.200 0.081 0.000 0.785 49 S HN 0.675 nan 8.310 nan 0.000 0.495 50 Q N 1.292 120.987 119.800 -0.175 0.000 1.990 50 Q HA 0.063 4.397 4.340 -0.010 0.000 0.200 50 Q C 2.129 177.863 176.000 -0.444 0.000 0.980 50 Q CA 1.491 57.132 55.803 -0.271 0.000 0.832 50 Q CB -1.305 27.266 28.738 -0.279 0.000 0.897 50 Q HN 0.394 nan 8.270 nan 0.000 0.427 51 L N 0.774 121.635 121.223 -0.604 0.000 2.113 51 L HA -0.309 4.025 4.340 -0.010 0.000 0.221 51 L C 2.569 179.247 176.870 -0.319 0.000 1.084 51 L CA 2.589 57.078 54.840 -0.585 0.000 0.787 51 L CB -0.830 40.939 42.059 -0.483 0.000 0.893 51 L HN 0.581 nan 8.230 nan 0.000 0.440 52 R N -0.313 120.061 120.500 -0.210 0.000 2.159 52 R HA -0.273 4.061 4.340 -0.010 0.000 0.252 52 R C 1.844 178.106 176.300 -0.064 0.000 1.144 52 R CA 2.322 58.361 56.100 -0.101 0.000 0.961 52 R CB -0.392 29.867 30.300 -0.069 0.000 0.877 52 R HN 0.790 nan 8.270 nan 0.000 0.444 53 D N -2.532 117.822 120.400 -0.077 0.000 2.213 53 D HA -0.107 4.527 4.640 -0.010 0.000 0.205 53 D C 1.203 177.553 176.300 0.084 0.000 0.961 53 D CA 0.922 54.923 54.000 0.002 0.000 0.853 53 D CB -0.566 40.240 40.800 0.010 0.000 0.967 53 D HN 0.445 nan 8.370 nan 0.000 0.496 54 H N 0.345 119.391 119.070 -0.041 0.000 2.538 54 H HA 0.101 4.651 4.556 -0.010 0.000 0.294 54 H C 0.796 176.113 175.328 -0.019 0.000 1.083 54 H CA 0.371 56.399 56.048 -0.033 0.000 1.233 54 H CB 0.032 29.754 29.762 -0.067 0.000 1.360 54 H HN 0.385 nan 8.280 nan 0.000 0.571 55 G N -0.583 108.274 108.800 0.096 0.000 2.334 55 G HA2 -0.154 3.800 3.960 -0.010 0.000 0.566 55 G HA3 -0.154 3.800 3.960 -0.010 0.000 0.566 55 G C -0.397 174.507 174.900 0.007 0.000 1.413 55 G CA -0.251 44.888 45.100 0.065 0.000 0.993 55 G HN 0.080 nan 8.290 nan 0.000 0.642 56 D N -1.319 119.101 120.400 0.033 0.000 2.149 56 D HA -0.049 4.585 4.640 -0.010 0.000 0.198 56 D C 1.555 177.787 176.300 -0.113 0.000 0.990 56 D CA 2.652 56.653 54.000 0.001 0.000 0.839 56 D CB 0.139 40.998 40.800 0.098 0.000 0.948 56 D HN 1.194 nan 8.370 nan 0.000 0.460 57 V N -1.789 117.939 119.914 -0.311 0.000 2.733 57 V HA 0.639 4.753 4.120 -0.010 0.000 0.306 57 V C -0.488 175.377 176.094 -0.380 0.000 1.084 57 V CA -0.973 61.111 62.300 -0.360 0.000 0.905 57 V CB 2.198 33.762 31.823 -0.431 0.000 1.010 57 V HN -0.082 nan 8.190 nan 0.000 0.424 58 V N 1.859 121.672 119.914 -0.169 0.000 3.040 58 V HA 0.754 4.868 4.120 -0.010 0.000 0.312 58 V C -0.460 175.577 176.094 -0.095 0.000 1.115 58 V CA -1.051 61.184 62.300 -0.108 0.000 0.998 58 V CB 2.167 33.971 31.823 -0.032 0.000 1.042 58 V HN 1.192 nan 8.190 nan 0.000 0.433 59 R N 2.051 122.482 120.500 -0.115 0.000 2.393 59 R HA 0.798 5.133 4.340 -0.010 0.000 0.310 59 R C -0.817 175.411 176.300 -0.120 0.000 0.968 59 R CA -0.613 55.349 56.100 -0.230 0.000 0.867 59 R CB 1.521 31.642 30.300 -0.297 0.000 1.124 59 R HN 0.965 nan 8.270 nan 0.000 0.450 60 I N -0.259 120.242 120.570 -0.114 0.000 2.689 60 I HA 0.531 4.695 4.170 -0.010 0.000 0.299 60 I C -1.057 175.164 176.117 0.174 0.000 1.059 60 I CA -1.102 60.208 61.300 0.018 0.000 1.055 60 I CB 2.394 40.314 38.000 -0.133 0.000 1.243 60 I HN 0.337 nan 8.210 nan 0.000 0.425 61 K N 5.653 126.329 120.400 0.460 0.000 2.293 61 K HA 0.530 4.844 4.320 -0.010 0.000 0.267 61 K C -1.078 175.614 176.600 0.153 0.000 1.010 61 K CA -0.480 55.920 56.287 0.188 0.000 0.875 61 K CB 1.937 34.488 32.500 0.085 0.000 1.106 61 K HN 0.576 nan 8.250 nan 0.000 0.450 62 L N 3.963 125.238 121.223 0.086 0.000 2.397 62 L HA 0.207 4.542 4.340 -0.010 0.000 0.263 62 L C 0.977 177.866 176.870 0.032 0.000 1.136 62 L CA -0.052 54.820 54.840 0.054 0.000 1.019 62 L CB -0.086 41.997 42.059 0.040 0.000 1.352 62 L HN 1.074 nan 8.230 nan 0.000 0.420 63 G N 3.989 112.803 108.800 0.023 0.000 2.536 63 G HA2 -0.302 3.652 3.960 -0.010 0.000 0.280 63 G HA3 -0.302 3.652 3.960 -0.010 0.000 0.280 63 G C -1.875 173.031 174.900 0.011 0.000 1.152 63 G CA 0.066 45.175 45.100 0.015 0.000 0.970 63 G HN 0.484 nan 8.290 nan 0.000 0.549 64 P HA 0.201 nan 4.420 nan 0.000 0.219 64 P C 0.805 178.115 177.300 0.016 0.000 1.154 64 P CA 1.077 64.184 63.100 0.011 0.000 0.826 64 P CB 0.092 31.799 31.700 0.012 0.000 0.795 65 K N -0.174 120.238 120.400 0.020 0.000 2.118 65 K HA 0.361 4.675 4.320 -0.010 0.000 0.264 65 K C 0.019 176.629 176.600 0.017 0.000 1.000 65 K CA -0.185 56.115 56.287 0.022 0.000 0.929 65 K CB 0.536 33.053 32.500 0.028 0.000 1.021 65 K HN -0.024 nan 8.250 nan 0.000 0.463 66 T N -0.629 113.926 114.554 0.001 0.000 2.902 66 T HA 0.519 4.863 4.350 -0.010 0.000 0.283 66 T C -0.326 174.327 174.700 -0.078 0.000 1.009 66 T CA -1.025 61.040 62.100 -0.058 0.000 1.051 66 T CB 1.235 70.029 68.868 -0.123 0.000 0.999 66 T HN 0.387 nan 8.240 nan 0.000 0.474 67 V N 0.448 120.280 119.914 -0.136 0.000 2.962 67 V HA 0.746 4.860 4.120 -0.010 0.000 0.313 67 V C -1.958 174.001 176.094 -0.224 0.000 1.099 67 V CA -1.329 60.931 62.300 -0.066 0.000 0.971 67 V CB 1.580 33.420 31.823 0.028 0.000 1.028 67 V HN 0.834 nan 8.190 nan 0.000 0.430 68 Y N 2.486 122.800 120.300 0.024 0.000 2.342 68 Y HA 0.826 5.370 4.550 -0.010 0.000 0.334 68 Y C 0.628 176.521 175.900 -0.012 0.000 1.067 68 Y CA -0.077 58.021 58.100 -0.003 0.000 1.128 68 Y CB 1.943 40.398 38.460 -0.008 0.000 1.200 68 Y HN 1.030 nan 8.280 nan 0.000 0.464 69 A N 2.995 125.861 122.820 0.078 0.000 2.273 69 A HA 0.661 4.975 4.320 -0.010 0.000 0.315 69 A C -1.220 176.366 177.584 0.004 0.000 1.256 69 A CA -0.678 51.380 52.037 0.036 0.000 0.851 69 A CB 0.274 19.262 19.000 -0.020 0.000 1.172 69 A HN 0.554 nan 8.150 nan 0.000 0.508 70 V N 3.602 123.526 119.914 0.016 0.000 2.348 70 V HA 0.278 4.392 4.120 -0.010 0.000 0.270 70 V C 1.235 177.315 176.094 -0.023 0.000 1.037 70 V CA 0.555 62.827 62.300 -0.047 0.000 0.872 70 V CB 0.826 32.575 31.823 -0.124 0.000 1.002 70 V HN 1.028 nan 8.190 nan 0.000 0.464 71 T N 0.087 114.619 114.554 -0.036 0.000 3.092 71 T HA 0.155 4.499 4.350 -0.010 0.000 0.258 71 T C 0.508 175.200 174.700 -0.014 0.000 1.031 71 T CA -0.250 61.840 62.100 -0.016 0.000 0.925 71 T CB -0.146 68.700 68.868 -0.038 0.000 1.036 71 T HN 0.494 nan 8.240 nan 0.000 0.544 72 N N 1.458 120.139 118.700 -0.031 0.000 2.372 72 N HA 0.292 5.026 4.740 -0.010 0.000 0.291 72 N C -2.414 173.078 175.510 -0.030 0.000 1.024 72 N CA -2.088 50.951 53.050 -0.018 0.000 0.873 72 N CB 2.679 41.162 38.487 -0.008 0.000 1.206 72 N HN -0.191 nan 8.380 nan 0.000 0.486 73 P HA -0.115 nan 4.420 nan 0.000 0.217 73 P C 0.283 177.604 177.300 0.035 0.000 1.148 73 P CA 1.477 64.595 63.100 0.031 0.000 0.828 73 P CB 0.407 32.134 31.700 0.046 0.000 0.783 74 E N -1.107 119.102 120.200 0.015 0.000 2.076 74 E HA -0.063 4.281 4.350 -0.010 0.000 0.190 74 E C 1.597 178.159 176.600 -0.063 0.000 0.979 74 E CA 0.747 57.157 56.400 0.016 0.000 0.807 74 E CB -0.574 29.138 29.700 0.020 0.000 0.761 74 E HN 0.147 nan 8.360 nan 0.000 0.454 75 L N 0.909 122.081 121.223 -0.085 0.000 2.313 75 L HA -0.062 4.272 4.340 -0.010 0.000 0.214 75 L C 2.517 179.228 176.870 -0.266 0.000 1.119 75 L CA 1.578 56.337 54.840 -0.134 0.000 0.809 75 L CB -0.661 41.345 42.059 -0.088 0.000 0.933 75 L HN 0.264 nan 8.230 nan 0.000 0.449 76 T N -4.561 109.809 114.554 -0.307 0.000 2.985 76 T HA -0.003 4.341 4.350 -0.010 0.000 0.266 76 T C 1.969 176.342 174.700 -0.546 0.000 1.076 76 T CA 0.806 62.573 62.100 -0.556 0.000 1.135 76 T CB -0.562 67.990 68.868 -0.526 0.000 0.890 76 T HN 0.274 nan 8.240 nan 0.000 0.480 77 G N 1.079 109.604 108.800 -0.458 0.000 2.403 77 G HA2 0.195 4.149 3.960 -0.010 0.000 0.216 77 G HA3 0.195 4.149 3.960 -0.010 0.000 0.216 77 G C 1.875 176.373 174.900 -0.671 0.000 1.154 77 G CA 0.523 45.100 45.100 -0.872 0.000 0.784 77 G HN 0.684 nan 8.290 nan 0.000 0.538 78 A N 0.367 122.938 122.820 -0.414 0.000 1.972 78 A HA 0.150 4.464 4.320 -0.010 0.000 0.219 78 A C 2.318 179.763 177.584 -0.232 0.000 1.169 78 A CA 1.037 52.926 52.037 -0.247 0.000 0.635 78 A CB -0.337 18.576 19.000 -0.144 0.000 0.810 78 A HN 0.362 nan 8.150 nan 0.000 0.446 79 L N -1.271 119.724 121.223 -0.381 0.000 2.141 79 L HA -0.109 4.226 4.340 -0.010 0.000 0.209 79 L C 2.711 179.348 176.870 -0.388 0.000 1.094 79 L CA 1.127 55.636 54.840 -0.552 0.000 0.763 79 L CB -0.177 41.479 42.059 -0.672 0.000 0.908 79 L HN 0.432 nan 8.230 nan 0.000 0.437 80 A N -1.310 121.330 122.820 -0.299 0.000 2.044 80 A HA 0.079 4.394 4.320 -0.010 0.000 0.213 80 A C 1.952 179.489 177.584 -0.078 0.000 1.169 80 A CA 0.257 52.212 52.037 -0.136 0.000 0.724 80 A CB -0.105 18.828 19.000 -0.110 0.000 0.840 80 A HN 0.367 nan 8.150 nan 0.000 0.463 81 L N -0.140 121.001 121.223 -0.137 0.000 2.509 81 L HA 0.089 4.423 4.340 -0.010 0.000 0.222 81 L C 0.438 177.313 176.870 0.008 0.000 1.123 81 L CA -0.014 54.786 54.840 -0.068 0.000 0.856 81 L CB -0.051 41.932 42.059 -0.126 0.000 0.985 81 L HN 0.298 nan 8.230 nan 0.000 0.456 82 N N 0.817 119.559 118.700 0.070 0.000 2.408 82 N HA 0.111 4.845 4.740 -0.010 0.000 0.257 82 N C -1.924 173.684 175.510 0.164 0.000 1.064 82 N CA -1.395 51.742 53.050 0.146 0.000 0.952 82 N CB 1.756 40.431 38.487 0.312 0.000 1.093 82 N HN -0.131 nan 8.380 nan 0.000 0.490 83 P HA 0.047 nan 4.420 nan 0.000 0.242 83 P C -0.022 177.260 177.300 -0.031 0.000 1.197 83 P CA 0.566 63.685 63.100 0.032 0.000 0.765 83 P CB 0.352 32.057 31.700 0.008 0.000 0.936 84 D N -1.398 118.906 120.400 -0.160 0.000 2.332 84 D HA 0.020 4.654 4.640 -0.010 0.000 0.244 84 D C 0.119 176.086 176.300 -0.554 0.000 1.136 84 D CA 0.678 54.447 54.000 -0.385 0.000 0.884 84 D CB -0.165 40.313 40.800 -0.536 0.000 0.906 84 D HN 0.259 nan 8.370 nan 0.000 0.520 117 R N 0.711 121.235 120.500 0.039 0.000 2.328 117 R HA -0.063 4.271 4.340 -0.010 0.000 0.207 117 R C 0.393 176.723 176.300 0.050 0.000 1.056 117 R CA 1.525 57.652 56.100 0.045 0.000 1.016 117 R CB 0.103 30.424 30.300 0.034 0.000 0.872 117 R HN 0.468 nan 8.270 nan 0.000 0.471 118 T N 1.139 115.721 114.554 0.046 0.000 2.685 118 T HA -0.183 4.161 4.350 -0.010 0.000 0.268 118 T C 1.786 176.523 174.700 0.062 0.000 1.034 118 T CA 1.601 63.727 62.100 0.043 0.000 1.149 118 T CB -0.119 68.773 68.868 0.040 0.000 0.860 118 T HN 0.278 nan 8.240 nan 0.000 0.449 119 I N 0.660 121.292 120.570 0.103 0.000 2.546 119 I HA -0.128 4.036 4.170 -0.010 0.000 0.255 119 I C 2.816 179.086 176.117 0.256 0.000 1.163 119 I CA 0.929 62.348 61.300 0.198 0.000 1.457 119 I CB -0.409 37.724 38.000 0.221 0.000 1.092 119 I HN 0.280 nan 8.210 nan 0.000 0.434 120 Q N 0.805 120.704 119.800 0.165 0.000 2.061 120 Q HA -0.200 4.134 4.340 -0.010 0.000 0.204 120 Q C -0.543 175.529 176.000 0.119 0.000 0.984 120 Q CA 1.919 57.815 55.803 0.156 0.000 0.846 120 Q CB -0.859 27.935 28.738 0.093 0.000 0.902 120 Q HN 0.395 nan 8.270 nan 0.000 0.421 121 P HA -0.087 nan 4.420 nan 0.000 0.228 121 P C 0.058 177.326 177.300 -0.053 0.000 1.151 121 P CA 1.355 64.454 63.100 -0.002 0.000 0.770 121 P CB 0.101 31.792 31.700 -0.015 0.000 0.786 122 A N -2.332 120.436 122.820 -0.088 0.000 2.147 122 A HA 0.141 4.456 4.320 -0.010 0.000 0.211 122 A C 1.297 178.647 177.584 -0.391 0.000 1.160 122 A CA 0.552 52.419 52.037 -0.282 0.000 0.781 122 A CB -0.872 17.842 19.000 -0.476 0.000 0.842 122 A HN 0.124 nan 8.150 nan 0.000 0.475 123 F N -0.103 119.877 119.950 0.050 0.000 2.682 123 F HA 0.287 4.811 4.527 -0.005 0.000 0.308 123 F C 1.212 177.091 175.800 0.131 0.000 1.093 123 F CA -0.521 57.537 58.000 0.097 0.000 1.244 123 F CB 0.327 39.363 39.000 0.061 0.000 1.052 123 F HN -0.063 nan 8.300 nan 0.000 0.573 124 R N 0.573 121.180 120.500 0.178 0.000 2.863 124 R HA 0.106 4.441 4.340 -0.010 0.000 0.273 124 R C 1.085 177.365 176.300 -0.032 0.000 1.057 124 R CA -0.260 55.883 56.100 0.072 0.000 1.191 124 R CB 0.348 30.653 30.300 0.008 0.000 1.104 124 R HN 0.159 nan 8.270 nan 0.000 0.519 125 L N 0.951 122.046 121.223 -0.213 0.000 2.353 125 L HA -0.171 4.163 4.340 -0.010 0.000 0.220 125 L C 1.668 178.485 176.870 -0.089 0.000 1.133 125 L CA 1.466 56.180 54.840 -0.211 0.000 0.798 125 L CB -0.500 41.381 42.059 -0.297 0.000 0.922 125 L HN 0.649 nan 8.230 nan 0.000 0.445 126 D N -0.497 119.840 120.400 -0.104 0.000 2.333 126 D HA -0.005 4.629 4.640 -0.010 0.000 0.208 126 D C 1.811 177.995 176.300 -0.193 0.000 0.984 126 D CA 1.009 54.936 54.000 -0.123 0.000 0.873 126 D CB 0.275 41.016 40.800 -0.099 0.000 0.935 126 D HN 0.366 nan 8.370 nan 0.000 0.521 127 A N 1.252 123.942 122.820 -0.216 0.000 2.267 127 A HA 0.208 4.522 4.320 -0.010 0.000 0.213 127 A C 2.196 179.375 177.584 -0.674 0.000 1.192 127 A CA -0.280 51.509 52.037 -0.413 0.000 0.851 127 A CB -0.499 18.291 19.000 -0.350 0.000 0.881 127 A HN 0.339 nan 8.150 nan 0.000 0.494 128 I N -3.216 117.175 120.570 -0.299 0.000 2.703 128 I HA 0.108 4.272 4.170 -0.010 0.000 0.259 128 I C -1.158 174.724 176.117 -0.390 0.000 1.151 128 I CA 0.241 61.486 61.300 -0.091 0.000 1.470 128 I CB -1.172 37.029 38.000 0.335 0.000 1.112 128 I HN -0.048 nan 8.210 nan 0.000 0.437 129 P HA -0.009 nan 4.420 nan 0.000 0.228 129 P C 1.398 178.294 177.300 -0.672 0.000 1.151 129 P CA 1.513 63.885 63.100 -1.213 0.000 0.770 129 P CB 0.100 31.324 31.700 -0.794 0.000 0.786 130 A N -2.177 120.348 122.820 -0.493 0.000 2.081 130 A HA -0.012 4.302 4.320 -0.010 0.000 0.214 130 A C 1.613 179.096 177.584 -0.169 0.000 1.158 130 A CA 0.574 52.409 52.037 -0.337 0.000 0.724 130 A CB -1.185 17.587 19.000 -0.379 0.000 0.826 130 A HN 0.197 nan 8.150 nan 0.000 0.463 131 Y N -0.596 119.655 120.300 -0.081 0.000 2.517 131 Y HA 0.071 4.613 4.550 -0.014 0.000 0.281 131 Y C 2.591 178.508 175.900 0.028 0.000 1.125 131 Y CA -0.145 57.971 58.100 0.027 0.000 1.283 131 Y CB -0.145 38.419 38.460 0.174 0.000 1.042 131 Y HN 0.389 nan 8.280 nan 0.000 0.547 132 G N 2.172 111.022 108.800 0.084 0.000 2.624 132 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.221 132 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.221 132 G C -0.815 174.149 174.900 0.108 0.000 1.169 132 G CA 1.270 46.434 45.100 0.106 0.000 0.771 132 G HN 0.285 nan 8.290 nan 0.000 0.598 133 P HA -0.093 nan 4.420 nan 0.000 0.214 133 P C 1.991 179.334 177.300 0.071 0.000 1.163 133 P CA 1.075 64.214 63.100 0.066 0.000 0.889 133 P CB -0.161 31.567 31.700 0.047 0.000 0.790 134 I N -2.184 118.439 120.570 0.088 0.000 2.361 134 I HA -0.249 3.915 4.170 -0.010 0.000 0.251 134 I C 2.367 178.509 176.117 0.041 0.000 1.133 134 I CA 1.455 62.798 61.300 0.072 0.000 1.413 134 I CB -0.687 37.373 38.000 0.099 0.000 1.073 134 I HN -0.053 nan 8.210 nan 0.000 0.424 135 M N 0.291 119.924 119.600 0.056 0.000 2.067 135 M HA -0.202 4.272 4.480 -0.010 0.000 0.260 135 M C 2.221 178.486 176.300 -0.057 0.000 1.069 135 M CA 1.927 57.226 55.300 -0.001 0.000 1.117 135 M CB -0.769 31.853 32.600 0.037 0.000 1.334 135 M HN 0.173 nan 8.290 nan 0.000 0.407 136 E N 0.517 120.702 120.200 -0.024 0.000 2.070 136 E HA -0.257 4.087 4.350 -0.010 0.000 0.197 136 E C 1.923 178.465 176.600 -0.096 0.000 1.004 136 E CA 1.704 58.051 56.400 -0.088 0.000 0.805 136 E CB -0.253 29.486 29.700 0.066 0.000 0.744 136 E HN 0.522 nan 8.360 nan 0.000 0.451 137 E N 0.761 120.961 120.200 -0.000 0.000 2.038 137 E HA -0.258 4.086 4.350 -0.010 0.000 0.195 137 E C 2.023 178.600 176.600 -0.038 0.000 1.000 137 E CA 1.165 57.573 56.400 0.013 0.000 0.803 137 E CB 0.119 29.828 29.700 0.014 0.000 0.750 137 E HN 0.126 nan 8.360 nan 0.000 0.448 138 E N 0.111 120.270 120.200 -0.067 0.000 2.110 138 E HA -0.170 4.174 4.350 -0.010 0.000 0.193 138 E C 1.895 178.406 176.600 -0.148 0.000 0.988 138 E CA 0.933 57.276 56.400 -0.094 0.000 0.804 138 E CB -0.228 29.422 29.700 -0.083 0.000 0.745 138 E HN 0.386 nan 8.360 nan 0.000 0.458 139 A N 1.623 124.321 122.820 -0.203 0.000 1.835 139 A HA -0.194 4.120 4.320 -0.010 0.000 0.215 139 A C 1.931 179.366 177.584 -0.248 0.000 1.199 139 A CA 1.500 53.370 52.037 -0.278 0.000 0.615 139 A CB -0.950 17.820 19.000 -0.385 0.000 0.838 139 A HN 0.253 nan 8.150 nan 0.000 0.444 140 H N -0.212 118.804 119.070 -0.091 0.000 2.489 140 H HA 0.001 4.551 4.556 -0.010 0.000 0.295 140 H C 2.274 177.541 175.328 -0.102 0.000 1.082 140 H CA 1.117 57.112 56.048 -0.089 0.000 1.295 140 H CB -0.522 29.205 29.762 -0.059 0.000 1.380 140 H HN 0.529 nan 8.280 nan 0.000 0.548 141 A N 0.370 123.181 122.820 -0.016 0.000 2.067 141 A HA -0.025 4.289 4.320 -0.010 0.000 0.217 141 A C 2.351 179.860 177.584 -0.125 0.000 1.156 141 A CA 0.487 52.493 52.037 -0.052 0.000 0.683 141 A CB -0.313 18.651 19.000 -0.061 0.000 0.808 141 A HN 0.192 nan 8.150 nan 0.000 0.455 142 L N -1.013 120.072 121.223 -0.231 0.000 2.179 142 L HA -0.024 4.310 4.340 -0.010 0.000 0.208 142 L C 2.545 179.171 176.870 -0.406 0.000 1.096 142 L CA 1.979 56.524 54.840 -0.492 0.000 0.779 142 L CB -0.735 40.902 42.059 -0.704 0.000 0.922 142 L HN 0.293 nan 8.230 nan 0.000 0.443 143 T N -0.865 113.585 114.554 -0.173 0.000 2.881 143 T HA -0.167 4.178 4.350 -0.010 0.000 0.270 143 T C 1.666 176.410 174.700 0.075 0.000 1.068 143 T CA 1.502 63.586 62.100 -0.026 0.000 1.131 143 T CB 0.009 68.853 68.868 -0.040 0.000 0.871 143 T HN 0.427 nan 8.240 nan 0.000 0.479 144 E N 0.119 120.343 120.200 0.039 0.000 2.099 144 E HA 0.105 4.449 4.350 -0.010 0.000 0.191 144 E C 2.365 179.041 176.600 0.127 0.000 0.962 144 E CA 0.119 56.569 56.400 0.083 0.000 0.826 144 E CB -0.031 29.692 29.700 0.038 0.000 0.788 144 E HN 0.223 nan 8.360 nan 0.000 0.461 145 R N 0.283 120.825 120.500 0.070 0.000 2.119 145 R HA -0.144 4.191 4.340 -0.010 0.000 0.246 145 R C -0.085 176.417 176.300 0.336 0.000 1.146 145 R CA 1.118 57.292 56.100 0.123 0.000 0.962 145 R CB 0.067 30.373 30.300 0.010 0.000 0.863 145 R HN 0.030 nan 8.270 nan 0.000 0.442 146 W N 0.902 122.292 121.300 0.151 0.000 2.365 146 W HA 0.374 5.029 4.660 -0.008 0.000 0.316 146 W C -0.273 176.337 176.519 0.152 0.000 1.164 146 W CA -0.717 56.715 57.345 0.144 0.000 1.204 146 W CB 0.898 30.484 29.460 0.210 0.000 1.213 146 W HN 0.095 nan 8.180 nan 0.000 0.539 147 Q N 2.158 122.098 119.800 0.234 0.000 2.423 147 Q HA 0.426 4.760 4.340 -0.010 0.000 0.278 147 Q C -2.366 173.560 176.000 -0.123 0.000 1.097 147 Q CA -2.271 53.594 55.803 0.102 0.000 0.809 147 Q CB 1.577 30.377 28.738 0.102 0.000 1.391 147 Q HN 0.042 nan 8.270 nan 0.000 0.428 148 P HA 0.055 nan 4.420 nan 0.000 0.266 148 P C 0.758 177.973 177.300 -0.142 0.000 1.193 148 P CA 1.391 64.341 63.100 -0.251 0.000 0.770 148 P CB 0.411 32.025 31.700 -0.144 0.000 0.836 149 G N 1.555 110.265 108.800 -0.150 0.000 2.383 149 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.229 149 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.229 149 G C 0.291 175.135 174.900 -0.093 0.000 1.089 149 G CA 0.090 45.131 45.100 -0.099 0.000 0.640 149 G HN 0.694 nan 8.290 nan 0.000 0.510 150 K N 2.392 122.735 120.400 -0.095 0.000 2.234 150 K HA 0.499 4.814 4.320 -0.010 0.000 0.282 150 K C 0.911 177.433 176.600 -0.130 0.000 1.039 150 K CA 0.333 56.568 56.287 -0.087 0.000 0.928 150 K CB 0.513 32.981 32.500 -0.054 0.000 1.039 150 K HN 0.415 nan 8.250 nan 0.000 0.470 151 T N 0.011 114.491 114.554 -0.123 0.000 2.918 151 T HA 0.198 4.542 4.350 -0.010 0.000 0.302 151 T C 0.084 174.649 174.700 -0.225 0.000 1.045 151 T CA -0.850 61.155 62.100 -0.158 0.000 1.114 151 T CB 0.927 69.723 68.868 -0.121 0.000 0.965 151 T HN 0.182 nan 8.240 nan 0.000 0.540 152 V N 3.478 123.192 119.914 -0.333 0.000 2.439 152 V HA 0.280 4.394 4.120 -0.010 0.000 0.282 152 V C 0.462 176.358 176.094 -0.329 0.000 1.039 152 V CA -0.809 61.185 62.300 -0.510 0.000 0.913 152 V CB 1.279 32.492 31.823 -1.017 0.000 0.983 152 V HN 0.986 nan 8.190 nan 0.000 0.460 153 D N 3.847 124.109 120.400 -0.230 0.000 2.422 153 D HA 0.373 5.008 4.640 -0.010 0.000 0.227 153 D C 0.995 177.221 176.300 -0.124 0.000 1.190 153 D CA 0.256 54.171 54.000 -0.142 0.000 0.905 153 D CB 1.530 42.282 40.800 -0.080 0.000 1.034 153 D HN 0.592 nan 8.370 nan 0.000 0.507 154 A N 3.355 126.082 122.820 -0.154 0.000 1.873 154 A HA -0.237 4.078 4.320 -0.010 0.000 0.218 154 A C 2.135 179.685 177.584 -0.057 0.000 1.193 154 A CA 2.104 54.067 52.037 -0.124 0.000 0.629 154 A CB -0.798 18.100 19.000 -0.171 0.000 0.826 154 A HN 0.585 nan 8.150 nan 0.000 0.447 155 T N -0.635 113.875 114.554 -0.074 0.000 2.665 155 T HA -0.175 4.170 4.350 -0.010 0.000 0.268 155 T C 2.302 177.021 174.700 0.032 0.000 1.035 155 T CA 1.925 64.001 62.100 -0.040 0.000 1.151 155 T CB -0.426 68.398 68.868 -0.072 0.000 0.862 155 T HN 0.536 nan 8.240 nan 0.000 0.438 156 S N 0.218 115.928 115.700 0.017 0.000 2.355 156 S HA -0.105 4.360 4.470 -0.010 0.000 0.222 156 S C 2.109 176.792 174.600 0.137 0.000 1.031 156 S CA 1.331 59.565 58.200 0.058 0.000 0.993 156 S CB -0.251 62.962 63.200 0.022 0.000 0.859 156 S HN 0.392 nan 8.310 nan 0.000 0.453 157 E N 0.644 120.927 120.200 0.137 0.000 2.152 157 E HA 0.074 4.418 4.350 -0.010 0.000 0.192 157 E C 2.234 178.988 176.600 0.257 0.000 0.983 157 E CA 0.837 57.386 56.400 0.248 0.000 0.818 157 E CB -0.141 29.775 29.700 0.359 0.000 0.758 157 E HN 0.403 nan 8.360 nan 0.000 0.467 158 S N -0.362 115.455 115.700 0.195 0.000 2.387 158 S HA -0.058 4.406 4.470 -0.010 0.000 0.226 158 S C 1.532 176.204 174.600 0.120 0.000 1.026 158 S CA 0.424 58.711 58.200 0.145 0.000 0.972 158 S CB -0.281 62.966 63.200 0.077 0.000 0.814 158 S HN 0.308 nan 8.310 nan 0.000 0.477 159 F N 2.513 122.479 119.950 0.027 0.000 2.216 159 F HA -0.015 4.507 4.527 -0.009 0.000 0.300 159 F C 2.378 178.197 175.800 0.031 0.000 1.085 159 F CA 1.194 59.207 58.000 0.022 0.000 1.326 159 F CB -0.081 38.925 39.000 0.010 0.000 1.027 159 F HN 0.023 nan 8.300 nan 0.000 0.497 160 R N -0.144 120.453 120.500 0.163 0.000 2.062 160 R HA -0.103 4.231 4.340 -0.010 0.000 0.229 160 R C 2.066 178.363 176.300 -0.005 0.000 1.128 160 R CA 1.801 57.954 56.100 0.089 0.000 0.960 160 R CB -0.526 29.851 30.300 0.128 0.000 0.855 160 R HN 0.222 nan 8.270 nan 0.000 0.432 161 V N 1.360 121.275 119.914 0.002 0.000 2.469 161 V HA -0.229 3.886 4.120 -0.010 0.000 0.251 161 V C 2.505 178.553 176.094 -0.077 0.000 1.064 161 V CA 1.823 64.097 62.300 -0.044 0.000 1.066 161 V CB -0.939 30.852 31.823 -0.052 0.000 0.667 161 V HN 0.497 nan 8.190 nan 0.000 0.461 162 A N 0.266 123.015 122.820 -0.118 0.000 1.858 162 A HA -0.132 4.182 4.320 -0.010 0.000 0.216 162 A C 2.407 179.890 177.584 -0.168 0.000 1.190 162 A CA 2.100 54.037 52.037 -0.166 0.000 0.617 162 A CB -0.729 18.102 19.000 -0.281 0.000 0.827 162 A HN 0.339 nan 8.150 nan 0.000 0.443 163 V N 0.519 120.293 119.914 -0.234 0.000 2.295 163 V HA -0.298 3.817 4.120 -0.010 0.000 0.246 163 V C 2.636 178.700 176.094 -0.051 0.000 1.049 163 V CA 2.281 64.487 62.300 -0.157 0.000 1.024 163 V CB -0.989 30.752 31.823 -0.138 0.000 0.648 163 V HN 0.541 nan 8.190 nan 0.000 0.447 164 R N -0.112 120.368 120.500 -0.033 0.000 2.081 164 R HA -0.116 4.218 4.340 -0.010 0.000 0.235 164 R C 2.227 178.535 176.300 0.013 0.000 1.131 164 R CA 1.509 57.611 56.100 0.003 0.000 0.960 164 R CB -0.758 29.535 30.300 -0.010 0.000 0.856 164 R HN 0.437 nan 8.270 nan 0.000 0.436 165 V N 1.351 121.262 119.914 -0.006 0.000 2.307 165 V HA -0.222 3.892 4.120 -0.010 0.000 0.245 165 V C 2.568 178.732 176.094 0.117 0.000 1.045 165 V CA 1.939 64.249 62.300 0.016 0.000 1.024 165 V CB -0.824 30.966 31.823 -0.055 0.000 0.651 165 V HN 0.394 nan 8.190 nan 0.000 0.449 166 A N 0.276 123.175 122.820 0.131 0.000 1.851 166 A HA -0.157 4.157 4.320 -0.010 0.000 0.216 166 A C 2.444 180.052 177.584 0.040 0.000 1.195 166 A CA 2.422 54.572 52.037 0.187 0.000 0.622 166 A CB -1.037 18.035 19.000 0.119 0.000 0.831 166 A HN 0.573 nan 8.150 nan 0.000 0.444 167 A N -0.568 122.261 122.820 0.015 0.000 1.902 167 A HA -0.157 4.157 4.320 -0.010 0.000 0.217 167 A C 2.263 179.842 177.584 -0.009 0.000 1.181 167 A CA 1.587 53.618 52.037 -0.010 0.000 0.623 167 A CB -0.445 18.560 19.000 0.008 0.000 0.818 167 A HN 0.547 nan 8.150 nan 0.000 0.443 168 R N -1.401 119.123 120.500 0.041 0.000 2.153 168 R HA -0.039 4.295 4.340 -0.010 0.000 0.218 168 R C 2.039 178.342 176.300 0.004 0.000 1.072 168 R CA 1.219 57.367 56.100 0.079 0.000 0.990 168 R CB -0.435 29.960 30.300 0.157 0.000 0.889 168 R HN 0.610 nan 8.270 nan 0.000 0.452 169 C N 0.167 119.424 119.300 -0.072 0.000 2.519 169 C HA 0.120 4.574 4.460 -0.010 0.000 0.281 169 C C 2.287 176.945 174.990 -0.554 0.000 1.331 169 C CA 0.153 58.997 59.018 -0.291 0.000 1.725 169 C CB -0.472 27.056 27.740 -0.354 0.000 2.079 169 C HN 0.393 nan 8.230 nan 0.000 0.496 170 L N 0.306 121.237 121.223 -0.487 0.000 2.478 170 L HA 0.170 4.504 4.340 -0.010 0.000 0.223 170 L C -0.110 176.628 176.870 -0.219 0.000 1.140 170 L CA 0.941 55.517 54.840 -0.440 0.000 0.842 170 L CB -0.337 41.491 42.059 -0.384 0.000 0.953 170 L HN 0.329 nan 8.230 nan 0.000 0.452 171 L N -0.509 120.622 121.223 -0.153 0.000 2.482 171 L HA 0.519 4.853 4.340 -0.010 0.000 0.263 171 L C -0.841 175.968 176.870 -0.102 0.000 0.957 171 L CA -0.664 54.109 54.840 -0.111 0.000 0.836 171 L CB 2.129 44.126 42.059 -0.103 0.000 1.324 171 L HN -0.077 nan 8.230 nan 0.000 0.406 172 R N 1.220 121.656 120.500 -0.107 0.000 2.628 172 R HA 0.860 5.194 4.340 -0.010 0.000 0.288 172 R C 0.087 176.261 176.300 -0.209 0.000 0.980 172 R CA -0.305 55.720 56.100 -0.124 0.000 0.891 172 R CB 2.385 32.662 30.300 -0.037 0.000 1.188 172 R HN 0.909 nan 8.270 nan 0.000 0.450 173 G N 1.356 109.917 108.800 -0.398 0.000 1.894 173 G HA2 -0.175 3.779 3.960 -0.010 0.000 0.076 173 G HA3 -0.175 3.779 3.960 -0.010 0.000 0.076 173 G C -1.243 173.265 174.900 -0.653 0.000 0.954 173 G CA -0.850 44.021 45.100 -0.382 0.000 1.214 173 G HN 0.454 nan 8.290 nan 0.000 0.409 174 Q N 1.138 120.697 119.800 -0.402 0.000 2.307 174 Q HA 0.405 4.740 4.340 -0.010 0.000 0.261 174 Q C -1.058 174.725 176.000 -0.360 0.000 1.051 174 Q CA -0.053 55.578 55.803 -0.286 0.000 0.911 174 Q CB 0.833 29.497 28.738 -0.124 0.000 1.227 174 Q HN 0.442 nan 8.270 nan 0.000 0.418 175 Y N 1.970 122.270 120.300 -0.001 0.000 2.526 175 Y HA -0.034 4.515 4.550 -0.002 0.000 0.330 175 Y C 1.092 176.991 175.900 -0.000 0.000 1.156 175 Y CA 0.219 58.318 58.100 -0.001 0.000 1.419 175 Y CB 0.545 39.006 38.460 0.001 0.000 1.250 175 Y HN 0.580 nan 8.280 nan 0.000 0.540 176 M N 1.203 120.899 119.600 0.160 0.000 2.493 176 M HA 0.091 4.565 4.480 -0.010 0.000 0.244 176 M C 0.568 176.933 176.300 0.109 0.000 1.182 176 M CA -0.098 55.257 55.300 0.090 0.000 0.981 176 M CB -0.139 32.486 32.600 0.041 0.000 1.551 176 M HN 0.565 nan 8.290 nan 0.000 0.476 177 D N 2.139 122.632 120.400 0.154 0.000 2.163 177 D HA -0.247 4.387 4.640 -0.010 0.000 0.349 177 D C 1.477 177.817 176.300 0.065 0.000 1.476 177 D CA 1.648 55.704 54.000 0.094 0.000 1.265 177 D CB -0.054 40.786 40.800 0.066 0.000 2.179 177 D HN 0.414 nan 8.370 nan 0.000 0.685 178 E N -0.600 119.633 120.200 0.054 0.000 2.299 178 E HA -0.002 4.342 4.350 -0.010 0.000 0.193 178 E C 2.104 178.736 176.600 0.054 0.000 0.998 178 E CA 0.038 56.469 56.400 0.053 0.000 0.851 178 E CB 0.219 29.945 29.700 0.043 0.000 0.795 178 E HN 0.118 nan 8.360 nan 0.000 0.492 179 R N 0.204 120.734 120.500 0.050 0.000 2.070 179 R HA -0.151 4.183 4.340 -0.010 0.000 0.233 179 R C 2.230 178.557 176.300 0.045 0.000 1.137 179 R CA 1.409 57.535 56.100 0.042 0.000 0.945 179 R CB -0.244 30.078 30.300 0.038 0.000 0.845 179 R HN 0.154 nan 8.270 nan 0.000 0.430 180 A N 1.129 123.977 122.820 0.046 0.000 1.892 180 A HA -0.254 4.060 4.320 -0.010 0.000 0.218 180 A C 1.904 179.537 177.584 0.082 0.000 1.188 180 A CA 1.961 54.025 52.037 0.045 0.000 0.631 180 A CB -0.600 18.420 19.000 0.034 0.000 0.822 180 A HN 0.511 nan 8.150 nan 0.000 0.447 181 E N -0.844 119.414 120.200 0.097 0.000 2.049 181 E HA -0.269 4.075 4.350 -0.010 0.000 0.198 181 E C 2.330 179.036 176.600 0.178 0.000 1.007 181 E CA 1.569 58.069 56.400 0.165 0.000 0.809 181 E CB -0.267 29.515 29.700 0.136 0.000 0.749 181 E HN 0.616 nan 8.360 nan 0.000 0.450 182 R N 0.927 121.483 120.500 0.094 0.000 2.080 182 R HA -0.175 4.159 4.340 -0.010 0.000 0.236 182 R C 2.443 178.756 176.300 0.021 0.000 1.137 182 R CA 1.420 57.547 56.100 0.045 0.000 0.943 182 R CB -0.330 29.987 30.300 0.028 0.000 0.846 182 R HN 0.160 nan 8.270 nan 0.000 0.431 183 L N -0.177 121.064 121.223 0.030 0.000 1.989 183 L HA -0.269 4.065 4.340 -0.010 0.000 0.211 183 L C 2.786 179.660 176.870 0.005 0.000 1.071 183 L CA 1.400 56.243 54.840 0.006 0.000 0.749 183 L CB -0.896 41.167 42.059 0.006 0.000 0.890 183 L HN 0.328 nan 8.230 nan 0.000 0.431 184 C N -0.689 118.667 119.300 0.093 0.000 2.410 184 C HA -0.094 4.360 4.460 -0.010 0.000 0.281 184 C C 2.892 177.885 174.990 0.004 0.000 1.318 184 C CA 0.385 59.524 59.018 0.202 0.000 1.776 184 C CB -0.623 27.396 27.740 0.464 0.000 1.942 184 C HN 0.342 nan 8.230 nan 0.000 0.508 185 V N 1.059 120.908 119.914 -0.107 0.000 2.239 185 V HA -0.153 3.961 4.120 -0.010 0.000 0.242 185 V C 2.716 178.613 176.094 -0.328 0.000 1.038 185 V CA 2.182 64.235 62.300 -0.413 0.000 1.002 185 V CB -1.285 30.417 31.823 -0.201 0.000 0.641 185 V HN 0.526 nan 8.190 nan 0.000 0.449 186 A N -0.785 121.918 122.820 -0.194 0.000 1.986 186 A HA -0.231 4.083 4.320 -0.010 0.000 0.220 186 A C 2.245 179.684 177.584 -0.242 0.000 1.171 186 A CA 2.070 54.001 52.037 -0.176 0.000 0.640 186 A CB -0.558 18.375 19.000 -0.113 0.000 0.811 186 A HN 0.503 nan 8.150 nan 0.000 0.451 187 L N -1.244 119.812 121.223 -0.277 0.000 2.068 187 L HA -0.087 4.247 4.340 -0.010 0.000 0.204 187 L C 3.024 179.490 176.870 -0.675 0.000 1.076 187 L CA 1.027 55.604 54.840 -0.438 0.000 0.753 187 L CB -0.416 41.457 42.059 -0.309 0.000 0.910 187 L HN 0.417 nan 8.230 nan 0.000 0.439 188 A N -0.416 122.139 122.820 -0.441 0.000 1.978 188 A HA -0.250 4.064 4.320 -0.010 0.000 0.220 188 A C 2.280 179.726 177.584 -0.231 0.000 1.170 188 A CA 2.307 54.175 52.037 -0.281 0.000 0.636 188 A CB -0.964 17.819 19.000 -0.362 0.000 0.810 188 A HN 0.589 nan 8.150 nan 0.000 0.448 189 T N -3.438 110.950 114.554 -0.277 0.000 2.985 189 T HA -0.006 4.338 4.350 -0.010 0.000 0.266 189 T C 1.623 176.236 174.700 -0.145 0.000 1.076 189 T CA 1.132 63.127 62.100 -0.174 0.000 1.135 189 T CB -0.488 68.280 68.868 -0.166 0.000 0.890 189 T HN 0.056 nan 8.240 nan 0.000 0.480 190 V N 0.642 120.404 119.914 -0.255 0.000 2.407 190 V HA -0.053 4.061 4.120 -0.010 0.000 0.248 190 V C 2.292 178.365 176.094 -0.036 0.000 1.055 190 V CA 1.621 63.801 62.300 -0.199 0.000 1.049 190 V CB -0.905 30.724 31.823 -0.324 0.000 0.662 190 V HN 0.518 nan 8.190 nan 0.000 0.455 191 F N -0.300 119.641 119.950 -0.015 0.000 2.084 191 F HA -0.163 4.357 4.527 -0.010 0.000 0.296 191 F C 2.741 178.539 175.800 -0.003 0.000 1.111 191 F CA 1.144 59.143 58.000 -0.002 0.000 1.224 191 F CB -0.333 38.672 39.000 0.008 0.000 0.991 191 F HN -0.014 nan 8.300 nan 0.000 0.471 192 R N 0.510 121.119 120.500 0.183 0.000 2.132 192 R HA -0.064 4.270 4.340 -0.010 0.000 0.233 192 R C 0.855 177.194 176.300 0.066 0.000 1.125 192 R CA 1.504 57.660 56.100 0.094 0.000 0.914 192 R CB -1.070 29.255 30.300 0.042 0.000 0.845 192 R HN 0.406 nan 8.270 nan 0.000 0.431 219 A N -0.155 122.666 122.820 0.001 0.000 1.999 219 A HA 0.264 4.578 4.320 -0.010 0.000 0.200 219 A C 1.976 179.566 177.584 0.010 0.000 1.363 219 A CA 0.172 52.205 52.037 -0.007 0.000 0.844 219 A CB -0.209 18.768 19.000 -0.039 0.000 0.954 219 A HN 0.110 nan 8.150 nan 0.000 0.481 220 L N 0.092 121.335 121.223 0.033 0.000 2.012 220 L HA -0.232 4.103 4.340 -0.010 0.000 0.210 220 L C 3.083 180.066 176.870 0.189 0.000 1.073 220 L CA 1.420 56.319 54.840 0.098 0.000 0.748 220 L CB -0.647 41.504 42.059 0.152 0.000 0.891 220 L HN 0.433 nan 8.230 nan 0.000 0.431 221 A N -0.503 122.412 122.820 0.159 0.000 1.883 221 A HA -0.286 4.028 4.320 -0.010 0.000 0.217 221 A C 2.107 179.772 177.584 0.135 0.000 1.186 221 A CA 2.129 54.267 52.037 0.167 0.000 0.624 221 A CB -0.702 18.354 19.000 0.094 0.000 0.822 221 A HN 0.437 nan 8.150 nan 0.000 0.444 222 D N -0.542 119.902 120.400 0.073 0.000 2.144 222 D HA -0.142 4.492 4.640 -0.010 0.000 0.199 222 D C 1.959 178.272 176.300 0.022 0.000 0.984 222 D CA 1.662 55.690 54.000 0.046 0.000 0.834 222 D CB -0.049 40.767 40.800 0.027 0.000 0.955 222 D HN 0.436 nan 8.370 nan 0.000 0.465 223 L N 0.383 121.592 121.223 -0.023 0.000 2.046 223 L HA -0.151 4.184 4.340 -0.010 0.000 0.208 223 L C 2.204 178.965 176.870 -0.182 0.000 1.077 223 L CA 1.749 56.513 54.840 -0.126 0.000 0.747 223 L CB -0.636 41.301 42.059 -0.203 0.000 0.896 223 L HN 0.047 nan 8.230 nan 0.000 0.432 224 H N -0.470 118.654 119.070 0.089 0.000 2.363 224 H HA -0.070 4.480 4.556 -0.010 0.000 0.301 224 H C 2.349 177.805 175.328 0.212 0.000 1.074 224 H CA 1.884 58.059 56.048 0.211 0.000 1.354 224 H CB -0.151 29.747 29.762 0.227 0.000 1.397 224 H HN 0.377 nan 8.280 nan 0.000 0.516 225 L N 0.359 121.714 121.223 0.219 0.000 1.989 225 L HA -0.205 4.130 4.340 -0.010 0.000 0.211 225 L C 2.619 179.544 176.870 0.092 0.000 1.071 225 L CA 1.137 56.059 54.840 0.137 0.000 0.749 225 L CB -0.368 41.746 42.059 0.092 0.000 0.890 225 L HN 0.128 nan 8.230 nan 0.000 0.431 226 L N -1.567 119.685 121.223 0.048 0.000 2.056 226 L HA -0.203 4.131 4.340 -0.010 0.000 0.207 226 L C 2.305 179.170 176.870 -0.009 0.000 1.078 226 L CA 0.842 55.690 54.840 0.014 0.000 0.749 226 L CB -0.105 41.952 42.059 -0.003 0.000 0.901 226 L HN 0.051 nan 8.230 nan 0.000 0.433 227 V N -0.539 119.344 119.914 -0.052 0.000 2.407 227 V HA -0.320 3.795 4.120 -0.010 0.000 0.248 227 V C 2.142 178.217 176.094 -0.032 0.000 1.055 227 V CA 1.939 64.155 62.300 -0.140 0.000 1.049 227 V CB -0.535 31.028 31.823 -0.432 0.000 0.662 227 V HN 0.480 nan 8.190 nan 0.000 0.455 228 D N -0.112 120.365 120.400 0.128 0.000 2.077 228 D HA -0.136 4.498 4.640 -0.010 0.000 0.196 228 D C 2.288 178.641 176.300 0.087 0.000 0.986 228 D CA 1.297 55.419 54.000 0.202 0.000 0.829 228 D CB -0.139 40.803 40.800 0.237 0.000 0.983 228 D HN 0.510 nan 8.370 nan 0.000 0.453 229 E N 0.132 120.370 120.200 0.064 0.000 2.147 229 E HA -0.188 4.156 4.350 -0.010 0.000 0.199 229 E C 2.347 178.953 176.600 0.010 0.000 1.005 229 E CA 0.693 57.113 56.400 0.033 0.000 0.810 229 E CB -0.088 29.629 29.700 0.028 0.000 0.736 229 E HN 0.386 nan 8.360 nan 0.000 0.460 230 I N 0.651 121.219 120.570 -0.003 0.000 2.315 230 I HA -0.239 3.926 4.170 -0.010 0.000 0.248 230 I C 2.411 178.513 176.117 -0.026 0.000 1.117 230 I CA 0.811 62.093 61.300 -0.030 0.000 1.404 230 I CB -0.148 37.823 38.000 -0.049 0.000 1.071 230 I HN 0.108 nan 8.210 nan 0.000 0.419 231 I N 0.903 121.469 120.570 -0.006 0.000 2.226 231 I HA -0.281 3.883 4.170 -0.010 0.000 0.245 231 I C 2.725 178.843 176.117 0.003 0.000 1.100 231 I CA 1.278 62.578 61.300 0.001 0.000 1.374 231 I CB -0.260 37.758 38.000 0.031 0.000 1.057 231 I HN 0.186 nan 8.210 nan 0.000 0.413 232 A N 0.877 123.704 122.820 0.012 0.000 2.070 232 A HA -0.219 4.095 4.320 -0.010 0.000 0.220 232 A C 2.092 179.674 177.584 -0.003 0.000 1.159 232 A CA 1.793 53.835 52.037 0.009 0.000 0.656 232 A CB -0.585 18.425 19.000 0.016 0.000 0.800 232 A HN 0.681 nan 8.150 nan 0.000 0.453 233 E N -0.754 119.438 120.200 -0.014 0.000 2.250 233 E HA -0.064 4.280 4.350 -0.010 0.000 0.192 233 E C 2.031 178.612 176.600 -0.030 0.000 0.986 233 E CA 0.547 56.932 56.400 -0.024 0.000 0.849 233 E CB -0.305 29.373 29.700 -0.036 0.000 0.797 233 E HN 0.558 nan 8.360 nan 0.000 0.482 234 R N 1.040 121.520 120.500 -0.033 0.000 2.236 234 R HA 0.048 4.382 4.340 -0.010 0.000 0.208 234 R C 2.092 178.378 176.300 -0.023 0.000 1.036 234 R CA 0.378 56.457 56.100 -0.035 0.000 1.001 234 R CB 0.047 30.323 30.300 -0.040 0.000 0.896 234 R HN -0.005 nan 8.270 nan 0.000 0.464 235 R N 0.178 120.669 120.500 -0.016 0.000 2.120 235 R HA -0.076 4.258 4.340 -0.010 0.000 0.234 235 R C 1.900 178.193 176.300 -0.011 0.000 1.123 235 R CA 1.457 57.551 56.100 -0.010 0.000 0.975 235 R CB -0.249 30.049 30.300 -0.004 0.000 0.866 235 R HN 0.282 nan 8.270 nan 0.000 0.446 236 A N -0.620 122.192 122.820 -0.013 0.000 1.830 236 A HA -0.093 4.222 4.320 -0.010 0.000 0.214 236 A C 0.963 178.539 177.584 -0.013 0.000 1.218 236 A CA 1.651 53.681 52.037 -0.011 0.000 0.628 236 A CB -0.535 18.457 19.000 -0.013 0.000 0.860 236 A HN 0.272 nan 8.150 nan 0.000 0.454 237 S N -1.386 114.304 115.700 -0.016 0.000 2.774 237 S HA 0.527 4.991 4.470 -0.010 0.000 0.297 237 S C -0.128 174.460 174.600 -0.020 0.000 1.143 237 S CA 0.096 58.286 58.200 -0.016 0.000 1.090 237 S CB 0.914 64.106 63.200 -0.014 0.000 1.019 237 S HN 1.085 nan 8.310 nan 0.000 0.482 238 G N 4.005 112.792 108.800 -0.020 0.000 4.637 238 G HA2 0.240 4.195 3.960 -0.010 0.000 0.294 238 G HA3 0.240 4.195 3.960 -0.010 0.000 0.294 238 G C 0.628 175.515 174.900 -0.022 0.000 1.215 238 G CA -0.538 44.548 45.100 -0.024 0.000 0.943 238 G HN 0.745 nan 8.290 nan 0.000 0.572 239 Q N 0.831 120.619 119.800 -0.020 0.000 1.861 239 Q HA -0.199 4.135 4.340 -0.010 0.000 0.242 239 Q C 1.931 177.917 176.000 -0.023 0.000 1.025 239 Q CA 1.486 57.277 55.803 -0.019 0.000 0.886 239 Q CB -0.193 28.535 28.738 -0.017 0.000 0.969 239 Q HN 0.319 nan 8.270 nan 0.000 0.418 240 K N 0.608 120.994 120.400 -0.024 0.000 2.432 240 K HA 0.052 4.367 4.320 -0.010 0.000 0.196 240 K C -1.475 175.107 176.600 -0.030 0.000 1.038 240 K CA -0.566 55.703 56.287 -0.029 0.000 0.986 240 K CB -0.430 32.052 32.500 -0.030 0.000 0.782 240 K HN 0.094 nan 8.250 nan 0.000 0.485 241 P HA -0.110 nan 4.420 nan 0.000 0.225 241 P C -0.518 176.767 177.300 -0.025 0.000 1.054 241 P CA 0.701 63.789 63.100 -0.019 0.000 1.244 241 P CB 0.001 31.686 31.700 -0.026 0.000 1.310 242 D N 1.906 122.289 120.400 -0.028 0.000 2.363 242 D HA -0.099 4.535 4.640 -0.010 0.000 0.226 242 D C -0.043 176.240 176.300 -0.028 0.000 1.020 242 D CA 0.010 53.978 54.000 -0.053 0.000 0.892 242 D CB -0.173 40.562 40.800 -0.107 0.000 0.900 242 D HN 0.338 nan 8.370 nan 0.000 0.531 243 D N -0.445 119.969 120.400 0.024 0.000 2.319 243 D HA -0.120 4.515 4.640 -0.010 0.000 0.235 243 D C 1.742 177.976 176.300 -0.110 0.000 1.304 243 D CA -0.278 53.720 54.000 -0.003 0.000 0.894 243 D CB 0.608 41.381 40.800 -0.044 0.000 1.183 243 D HN 0.096 nan 8.370 nan 0.000 0.472 244 L N -0.035 121.060 121.223 -0.213 0.000 2.017 244 L HA -0.157 4.177 4.340 -0.010 0.000 0.208 244 L C 2.209 179.026 176.870 -0.089 0.000 1.073 244 L CA 1.092 55.824 54.840 -0.180 0.000 0.745 244 L CB -0.346 41.593 42.059 -0.199 0.000 0.894 244 L HN 0.582 nan 8.230 nan 0.000 0.432 245 L N -0.416 120.757 121.223 -0.083 0.000 2.034 245 L HA -0.326 4.008 4.340 -0.010 0.000 0.217 245 L C 2.385 179.232 176.870 -0.038 0.000 1.077 245 L CA 2.365 57.174 54.840 -0.053 0.000 0.769 245 L CB -0.356 41.668 42.059 -0.058 0.000 0.890 245 L HN 0.326 nan 8.230 nan 0.000 0.435 246 T N -0.934 113.595 114.554 -0.043 0.000 2.985 246 T HA 0.002 4.347 4.350 -0.010 0.000 0.266 246 T C 1.727 176.410 174.700 -0.029 0.000 1.076 246 T CA 0.871 62.952 62.100 -0.032 0.000 1.135 246 T CB -0.046 68.802 68.868 -0.033 0.000 0.890 246 T HN 0.543 nan 8.240 nan 0.000 0.480 247 A N 0.786 123.583 122.820 -0.038 0.000 1.969 247 A HA 0.132 4.447 4.320 -0.010 0.000 0.218 247 A C 2.146 179.724 177.584 -0.011 0.000 1.169 247 A CA 0.912 52.932 52.037 -0.029 0.000 0.635 247 A CB -0.560 18.414 19.000 -0.044 0.000 0.810 247 A HN 0.479 nan 8.150 nan 0.000 0.445 248 L N -0.915 120.302 121.223 -0.010 0.000 2.341 248 L HA 0.084 4.418 4.340 -0.010 0.000 0.214 248 L C 1.721 178.595 176.870 0.007 0.000 1.115 248 L CA 0.462 55.305 54.840 0.006 0.000 0.820 248 L CB -0.045 42.019 42.059 0.008 0.000 0.944 248 L HN 0.368 nan 8.230 nan 0.000 0.452 249 L N -1.142 120.080 121.223 -0.001 0.000 2.592 249 L HA 0.008 4.342 4.340 -0.010 0.000 0.227 249 L C 1.040 177.910 176.870 0.000 0.000 1.127 249 L CA 0.375 55.215 54.840 0.001 0.000 0.884 249 L CB 0.154 42.211 42.059 -0.004 0.000 1.065 249 L HN 0.162 nan 8.230 nan 0.000 0.457 250 E N -0.136 120.063 120.200 -0.001 0.000 2.734 250 E HA 0.295 4.639 4.350 -0.010 0.000 0.211 250 E C 0.241 176.843 176.600 0.002 0.000 0.991 250 E CA -0.304 56.096 56.400 -0.001 0.000 1.065 250 E CB 0.892 30.588 29.700 -0.006 0.000 1.047 250 E HN 0.335 nan 8.360 nan 0.000 0.470 261 E N 0.596 120.806 120.200 0.017 0.000 2.030 261 E HA -0.063 4.281 4.350 -0.010 0.000 0.189 261 E C 1.941 178.558 176.600 0.029 0.000 0.974 261 E CA 0.893 57.304 56.400 0.018 0.000 0.807 261 E CB 0.180 29.884 29.700 0.005 0.000 0.771 261 E HN 0.536 nan 8.360 nan 0.000 0.451 262 Q N 0.124 119.933 119.800 0.015 0.000 2.408 262 Q HA -0.066 4.269 4.340 -0.010 0.000 0.205 262 Q C 1.757 177.798 176.000 0.068 0.000 0.919 262 Q CA 0.177 55.990 55.803 0.016 0.000 0.932 262 Q CB 0.295 29.005 28.738 -0.046 0.000 1.058 262 Q HN 0.259 nan 8.270 nan 0.000 0.517 263 E N 0.641 120.874 120.200 0.054 0.000 2.118 263 E HA -0.212 4.132 4.350 -0.010 0.000 0.195 263 E C 1.717 178.367 176.600 0.083 0.000 0.992 263 E CA 1.439 57.876 56.400 0.062 0.000 0.804 263 E CB -0.084 29.641 29.700 0.042 0.000 0.741 263 E HN 0.525 nan 8.360 nan 0.000 0.458 264 I N 0.184 120.804 120.570 0.084 0.000 2.163 264 I HA -0.257 3.907 4.170 -0.010 0.000 0.240 264 I C 2.850 179.037 176.117 0.116 0.000 1.081 264 I CA 1.443 62.792 61.300 0.081 0.000 1.353 264 I CB -1.220 36.818 38.000 0.064 0.000 1.054 264 I HN 0.218 nan 8.210 nan 0.000 0.407 265 H N 2.078 121.171 119.070 0.037 0.000 2.390 265 H HA -0.209 4.340 4.556 -0.011 0.000 0.298 265 H C 1.512 176.882 175.328 0.070 0.000 1.106 265 H CA 2.367 58.447 56.048 0.053 0.000 1.297 265 H CB -0.108 29.693 29.762 0.064 0.000 1.375 265 H HN 0.392 nan 8.280 nan 0.000 0.509 266 D N 0.322 120.892 120.400 0.285 0.000 2.137 266 D HA -0.086 4.549 4.640 -0.010 0.000 0.202 266 D C 2.250 178.614 176.300 0.107 0.000 0.970 266 D CA 0.445 54.574 54.000 0.214 0.000 0.837 266 D CB -0.336 40.568 40.800 0.172 0.000 0.981 266 D HN 0.413 nan 8.370 nan 0.000 0.475 267 Q N 0.407 120.257 119.800 0.084 0.000 2.437 267 Q HA -0.046 4.288 4.340 -0.010 0.000 0.210 267 Q C 1.929 177.955 176.000 0.043 0.000 0.972 267 Q CA 0.360 56.199 55.803 0.059 0.000 0.903 267 Q CB 0.415 29.187 28.738 0.056 0.000 0.967 267 Q HN 0.156 nan 8.270 nan 0.000 0.486 268 V N -0.782 119.144 119.914 0.021 0.000 2.374 268 V HA -0.147 3.967 4.120 -0.010 0.000 0.241 268 V C 2.112 178.189 176.094 -0.029 0.000 1.034 268 V CA 0.865 63.157 62.300 -0.014 0.000 1.037 268 V CB 0.051 31.842 31.823 -0.054 0.000 0.682 268 V HN 0.074 nan 8.190 nan 0.000 0.463 269 V N 0.567 120.447 119.914 -0.056 0.000 2.594 269 V HA -0.206 3.908 4.120 -0.010 0.000 0.253 269 V C 2.492 178.595 176.094 0.015 0.000 1.069 269 V CA 1.890 64.157 62.300 -0.055 0.000 1.082 269 V CB -0.824 30.960 31.823 -0.065 0.000 0.680 269 V HN 0.548 nan 8.190 nan 0.000 0.469 270 A N -0.819 122.025 122.820 0.039 0.000 2.072 270 A HA 0.109 4.424 4.320 -0.010 0.000 0.216 270 A C 2.076 179.683 177.584 0.038 0.000 1.156 270 A CA 0.857 52.923 52.037 0.050 0.000 0.701 270 A CB -0.198 18.835 19.000 0.055 0.000 0.816 270 A HN 0.504 nan 8.150 nan 0.000 0.458 271 I N -1.468 119.122 120.570 0.035 0.000 2.628 271 I HA -0.030 4.135 4.170 -0.010 0.000 0.255 271 I C 2.195 178.336 176.117 0.039 0.000 1.119 271 I CA 0.471 61.793 61.300 0.036 0.000 1.448 271 I CB 0.012 38.051 38.000 0.065 0.000 1.133 271 I HN 0.275 nan 8.210 nan 0.000 0.438 272 L N 0.291 121.532 121.223 0.031 0.000 2.156 272 L HA -0.109 4.225 4.340 -0.010 0.000 0.208 272 L C 2.428 179.314 176.870 0.027 0.000 1.095 272 L CA 1.741 56.594 54.840 0.023 0.000 0.770 272 L CB -0.437 41.620 42.059 -0.004 0.000 0.914 272 L HN 0.139 nan 8.230 nan 0.000 0.439 273 T N 0.241 114.822 114.554 0.043 0.000 2.614 273 T HA -0.107 4.237 4.350 -0.010 0.000 0.263 273 T C -0.399 174.361 174.700 0.100 0.000 1.055 273 T CA 1.977 64.128 62.100 0.086 0.000 1.162 273 T CB -1.037 67.898 68.868 0.111 0.000 0.863 273 T HN 0.240 nan 8.240 nan 0.000 0.414 274 P HA -0.037 nan 4.420 nan 0.000 0.214 274 P C 1.716 179.054 177.300 0.063 0.000 1.163 274 P CA 1.281 64.426 63.100 0.076 0.000 0.883 274 P CB -0.561 31.164 31.700 0.042 0.000 0.788 275 G N -0.795 108.035 108.800 0.049 0.000 2.503 275 G HA2 -0.299 3.655 3.960 -0.010 0.000 0.221 275 G HA3 -0.299 3.655 3.960 -0.010 0.000 0.221 275 G C 1.663 176.583 174.900 0.034 0.000 1.131 275 G CA 1.361 46.496 45.100 0.059 0.000 0.756 275 G HN 0.233 nan 8.290 nan 0.000 0.572 276 S N -0.189 115.498 115.700 -0.021 0.000 2.345 276 S HA -0.038 4.427 4.470 -0.010 0.000 0.219 276 S C 2.096 176.582 174.600 -0.190 0.000 1.031 276 S CA 1.180 59.280 58.200 -0.166 0.000 0.984 276 S CB -0.223 62.795 63.200 -0.304 0.000 0.874 276 S HN 0.635 nan 8.310 nan 0.000 0.451 277 E N 0.580 120.772 120.200 -0.013 0.000 2.160 277 E HA -0.153 4.191 4.350 -0.010 0.000 0.195 277 E C 1.663 178.340 176.600 0.128 0.000 0.991 277 E CA 1.451 57.972 56.400 0.202 0.000 0.810 277 E CB -0.057 29.858 29.700 0.359 0.000 0.742 277 E HN 0.437 nan 8.360 nan 0.000 0.466 278 T N 0.780 115.384 114.554 0.084 0.000 2.737 278 T HA -0.133 4.212 4.350 -0.010 0.000 0.265 278 T C 1.832 176.568 174.700 0.061 0.000 1.038 278 T CA 1.087 63.233 62.100 0.076 0.000 1.144 278 T CB -0.186 68.717 68.868 0.058 0.000 0.866 278 T HN 0.121 nan 8.240 nan 0.000 0.434 279 I N 1.207 121.799 120.570 0.037 0.000 2.394 279 I HA -0.023 4.141 4.170 -0.010 0.000 0.251 279 I C 2.489 178.612 176.117 0.010 0.000 1.136 279 I CA 0.640 61.956 61.300 0.026 0.000 1.425 279 I CB -0.437 37.569 38.000 0.011 0.000 1.079 279 I HN 0.189 nan 8.210 nan 0.000 0.425 280 A N -0.774 122.039 122.820 -0.010 0.000 1.858 280 A HA -0.208 4.106 4.320 -0.010 0.000 0.216 280 A C 2.449 180.047 177.584 0.023 0.000 1.190 280 A CA 2.190 54.231 52.037 0.007 0.000 0.617 280 A CB -1.103 17.918 19.000 0.035 0.000 0.827 280 A HN 0.407 nan 8.150 nan 0.000 0.443 281 S N -0.452 115.277 115.700 0.048 0.000 2.400 281 S HA -0.136 4.328 4.470 -0.010 0.000 0.232 281 S C 1.981 176.590 174.600 0.015 0.000 1.025 281 S CA 1.796 59.993 58.200 -0.005 0.000 0.993 281 S CB -0.519 62.743 63.200 0.103 0.000 0.808 281 S HN 0.708 nan 8.310 nan 0.000 0.478 282 T N 2.162 116.781 114.554 0.108 0.000 2.821 282 T HA 0.112 4.456 4.350 -0.010 0.000 0.267 282 T C 1.701 176.469 174.700 0.113 0.000 1.046 282 T CA 0.783 62.987 62.100 0.174 0.000 1.139 282 T CB -0.278 68.656 68.868 0.111 0.000 0.871 282 T HN 0.317 nan 8.240 nan 0.000 0.454 283 I N 0.801 121.395 120.570 0.039 0.000 2.252 283 I HA -0.167 3.998 4.170 -0.010 0.000 0.245 283 I C 2.461 178.567 176.117 -0.018 0.000 1.102 283 I CA 1.221 62.534 61.300 0.023 0.000 1.385 283 I CB -0.319 37.693 38.000 0.020 0.000 1.064 283 I HN 0.258 nan 8.210 nan 0.000 0.414 284 M N -0.843 118.684 119.600 -0.121 0.000 2.080 284 M HA -0.252 4.222 4.480 -0.010 0.000 0.260 284 M C 2.168 178.322 176.300 -0.242 0.000 1.068 284 M CA 2.283 57.423 55.300 -0.267 0.000 1.109 284 M CB -0.561 31.746 32.600 -0.488 0.000 1.342 284 M HN 0.279 nan 8.290 nan 0.000 0.405 285 W N 0.285 121.590 121.300 0.008 0.000 2.425 285 W HA -0.076 4.578 4.660 -0.010 0.000 0.277 285 W C 2.030 178.556 176.519 0.012 0.000 1.231 285 W CA 0.151 57.504 57.345 0.013 0.000 1.248 285 W CB -0.285 29.195 29.460 0.033 0.000 1.117 285 W HN 0.169 nan 8.180 nan 0.000 0.568 286 L N -0.356 120.988 121.223 0.203 0.000 2.072 286 L HA -0.180 4.154 4.340 -0.010 0.000 0.205 286 L C 2.311 179.201 176.870 0.033 0.000 1.079 286 L CA 0.959 55.873 54.840 0.122 0.000 0.752 286 L CB -0.746 41.361 42.059 0.080 0.000 0.906 286 L HN 0.046 nan 8.230 nan 0.000 0.436 287 L N -0.523 120.676 121.223 -0.039 0.000 2.083 287 L HA -0.250 4.084 4.340 -0.010 0.000 0.209 287 L C 2.710 179.523 176.870 -0.094 0.000 1.083 287 L CA 1.267 56.002 54.840 -0.174 0.000 0.752 287 L CB -0.428 41.508 42.059 -0.205 0.000 0.899 287 L HN 0.420 nan 8.230 nan 0.000 0.433 288 Q N -0.008 119.792 119.800 -0.000 0.000 2.119 288 Q HA -0.221 4.113 4.340 -0.010 0.000 0.201 288 Q C 2.235 178.264 176.000 0.049 0.000 0.972 288 Q CA 1.676 57.512 55.803 0.055 0.000 0.847 288 Q CB 0.006 28.863 28.738 0.197 0.000 0.903 288 Q HN 0.524 nan 8.270 nan 0.000 0.433 289 A N 0.979 123.835 122.820 0.059 0.000 1.902 289 A HA -0.134 4.181 4.320 -0.010 0.000 0.217 289 A C 2.053 179.678 177.584 0.067 0.000 1.181 289 A CA 1.097 53.126 52.037 -0.014 0.000 0.623 289 A CB -0.678 18.322 19.000 0.000 0.000 0.818 289 A HN 0.447 nan 8.150 nan 0.000 0.443 290 L N -1.108 120.166 121.223 0.085 0.000 2.201 290 L HA -0.147 4.187 4.340 -0.010 0.000 0.212 290 L C 2.852 179.841 176.870 0.198 0.000 1.105 290 L CA 0.930 55.869 54.840 0.165 0.000 0.775 290 L CB -0.441 41.702 42.059 0.140 0.000 0.913 290 L HN 0.475 nan 8.230 nan 0.000 0.440 291 A N -0.769 122.125 122.820 0.123 0.000 1.997 291 A HA -0.084 4.230 4.320 -0.010 0.000 0.212 291 A C 1.722 179.308 177.584 0.003 0.000 1.178 291 A CA 0.857 52.964 52.037 0.116 0.000 0.698 291 A CB -0.121 18.935 19.000 0.095 0.000 0.842 291 A HN 0.237 nan 8.150 nan 0.000 0.458 292 D N -0.465 119.884 120.400 -0.085 0.000 2.289 292 D HA 0.033 4.667 4.640 -0.010 0.000 0.207 292 D C -0.005 175.950 176.300 -0.576 0.000 0.966 292 D CA 0.821 54.625 54.000 -0.326 0.000 0.868 292 D CB -0.029 40.510 40.800 -0.435 0.000 0.943 292 D HN 0.536 nan 8.370 nan 0.000 0.514 293 H N -0.798 118.246 119.070 -0.044 0.000 2.569 293 H HA 0.202 4.752 4.556 -0.010 0.000 0.247 293 H C -1.905 173.467 175.328 0.073 0.000 1.346 293 H CA -1.354 54.702 56.048 0.015 0.000 1.502 293 H CB 1.693 31.489 29.762 0.057 0.000 1.512 293 H HN -0.037 nan 8.280 nan 0.000 0.502 294 P HA -0.194 nan 4.420 nan 0.000 0.220 294 P C 1.832 179.194 177.300 0.103 0.000 1.148 294 P CA 1.057 64.225 63.100 0.113 0.000 0.803 294 P CB 0.451 32.188 31.700 0.062 0.000 0.782 295 E N -0.117 120.110 120.200 0.045 0.000 2.058 295 E HA -0.258 4.086 4.350 -0.010 0.000 0.194 295 E C 1.394 177.985 176.600 -0.015 0.000 0.997 295 E CA 1.748 58.120 56.400 -0.047 0.000 0.801 295 E CB -1.381 28.214 29.700 -0.175 0.000 0.746 295 E HN 0.432 nan 8.360 nan 0.000 0.450 296 H N 0.843 120.079 119.070 0.276 0.000 2.448 296 H HA 0.255 4.805 4.556 -0.010 0.000 0.292 296 H C 2.253 177.764 175.328 0.305 0.000 1.035 296 H CA 0.930 57.205 56.048 0.379 0.000 1.349 296 H CB 0.097 30.114 29.762 0.425 0.000 1.425 296 H HN 0.377 nan 8.280 nan 0.000 0.539 297 A N 1.119 124.146 122.820 0.346 0.000 1.892 297 A HA -0.242 4.073 4.320 -0.010 0.000 0.218 297 A C 1.716 179.444 177.584 0.240 0.000 1.188 297 A CA 2.249 54.459 52.037 0.288 0.000 0.631 297 A CB -0.358 18.806 19.000 0.274 0.000 0.822 297 A HN 0.318 nan 8.150 nan 0.000 0.447 298 D N -1.047 119.465 120.400 0.188 0.000 2.123 298 D HA -0.058 4.576 4.640 -0.010 0.000 0.200 298 D C 2.162 178.542 176.300 0.135 0.000 0.976 298 D CA 0.798 54.880 54.000 0.137 0.000 0.831 298 D CB -0.373 40.482 40.800 0.091 0.000 0.974 298 D HN 0.382 nan 8.370 nan 0.000 0.469 299 R N 0.259 120.848 120.500 0.149 0.000 2.139 299 R HA -0.099 4.236 4.340 -0.010 0.000 0.243 299 R C 2.370 178.781 176.300 0.186 0.000 1.145 299 R CA 0.725 56.886 56.100 0.102 0.000 0.976 299 R CB -0.205 30.110 30.300 0.024 0.000 0.866 299 R HN 0.266 nan 8.270 nan 0.000 0.449 300 I N -0.331 120.422 120.570 0.305 0.000 2.353 300 I HA -0.240 3.924 4.170 -0.010 0.000 0.248 300 I C 2.692 178.910 176.117 0.170 0.000 1.119 300 I CA 0.907 62.374 61.300 0.279 0.000 1.417 300 I CB -0.247 37.904 38.000 0.253 0.000 1.078 300 I HN 0.144 nan 8.210 nan 0.000 0.421 301 R N 1.035 121.624 120.500 0.148 0.000 2.115 301 R HA -0.189 4.145 4.340 -0.010 0.000 0.230 301 R C 1.616 177.964 176.300 0.079 0.000 1.111 301 R CA 1.937 58.101 56.100 0.106 0.000 0.976 301 R CB -0.114 30.244 30.300 0.097 0.000 0.870 301 R HN 0.307 nan 8.270 nan 0.000 0.445 302 D N -0.071 120.375 120.400 0.076 0.000 2.117 302 D HA -0.173 4.461 4.640 -0.010 0.000 0.198 302 D C 1.683 178.013 176.300 0.050 0.000 0.982 302 D CA 1.233 55.264 54.000 0.051 0.000 0.828 302 D CB -0.075 40.747 40.800 0.036 0.000 0.967 302 D HN 0.357 nan 8.370 nan 0.000 0.464 303 E N 0.272 120.512 120.200 0.068 0.000 2.110 303 E HA -0.149 4.195 4.350 -0.010 0.000 0.193 303 E C 1.789 178.426 176.600 0.061 0.000 0.988 303 E CA 0.756 57.196 56.400 0.068 0.000 0.804 303 E CB 0.206 29.970 29.700 0.106 0.000 0.745 303 E HN 0.073 nan 8.360 nan 0.000 0.458 304 V N 0.722 120.676 119.914 0.067 0.000 2.323 304 V HA -0.181 3.933 4.120 -0.010 0.000 0.244 304 V C 2.161 178.281 176.094 0.042 0.000 1.041 304 V CA 1.955 64.289 62.300 0.056 0.000 1.025 304 V CB -0.466 31.396 31.823 0.065 0.000 0.656 304 V HN 0.240 nan 8.190 nan 0.000 0.451 305 E N 0.079 120.303 120.200 0.039 0.000 2.110 305 E HA -0.200 4.144 4.350 -0.010 0.000 0.193 305 E C 2.273 178.887 176.600 0.023 0.000 0.988 305 E CA 1.361 57.777 56.400 0.027 0.000 0.804 305 E CB -0.311 29.404 29.700 0.025 0.000 0.745 305 E HN 0.586 nan 8.360 nan 0.000 0.458 306 A N 0.243 123.078 122.820 0.026 0.000 1.851 306 A HA -0.195 4.120 4.320 -0.010 0.000 0.216 306 A C 2.438 180.035 177.584 0.021 0.000 1.195 306 A CA 1.706 53.756 52.037 0.021 0.000 0.622 306 A CB -0.881 18.133 19.000 0.023 0.000 0.831 306 A HN 0.167 nan 8.150 nan 0.000 0.444 307 V N -1.023 118.906 119.914 0.024 0.000 2.295 307 V HA -0.190 3.924 4.120 -0.010 0.000 0.246 307 V C 2.682 178.789 176.094 0.022 0.000 1.049 307 V CA 2.472 64.785 62.300 0.022 0.000 1.024 307 V CB -1.023 30.815 31.823 0.024 0.000 0.648 307 V HN 0.623 nan 8.190 nan 0.000 0.447 308 T N -1.914 112.654 114.554 0.025 0.000 3.067 308 T HA 0.222 4.567 4.350 -0.010 0.000 0.261 308 T C 1.496 176.204 174.700 0.014 0.000 1.110 308 T CA 1.368 63.482 62.100 0.023 0.000 1.113 308 T CB -0.181 68.705 68.868 0.030 0.000 0.917 308 T HN 0.815 nan 8.240 nan 0.000 0.499 309 G N 0.316 109.123 108.800 0.013 0.000 5.431 309 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.322 309 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.322 309 G C 0.957 175.858 174.900 0.002 0.000 1.370 309 G CA 0.393 45.497 45.100 0.007 0.000 0.963 309 G HN 1.004 nan 8.290 nan 0.000 0.797 310 G N -0.671 108.126 108.800 -0.005 0.000 2.540 310 G HA2 0.334 4.288 3.960 -0.010 0.000 0.163 310 G HA3 0.334 4.288 3.960 -0.010 0.000 0.163 310 G C 0.510 175.390 174.900 -0.033 0.000 1.501 310 G CA 0.586 45.676 45.100 -0.017 0.000 0.715 310 G HN 0.651 nan 8.290 nan 0.000 1.086 311 R N 1.303 121.787 120.500 -0.026 0.000 2.638 311 R HA 0.189 4.523 4.340 -0.010 0.000 0.268 311 R C -2.445 173.821 176.300 -0.056 0.000 1.006 311 R CA -0.916 55.160 56.100 -0.040 0.000 1.088 311 R CB 0.036 30.327 30.300 -0.014 0.000 0.950 311 R HN 0.086 nan 8.270 nan 0.000 0.419 312 P HA -0.070 nan 4.420 nan 0.000 0.264 312 P C -0.385 176.963 177.300 0.081 0.000 1.193 312 P CA 0.047 62.987 63.100 -0.266 0.000 0.763 312 P CB 0.413 31.614 31.700 -0.831 0.000 0.810 313 V N 2.408 122.463 119.914 0.235 0.000 2.975 313 V HA 0.180 4.294 4.120 -0.010 0.000 0.300 313 V C 0.861 177.086 176.094 0.218 0.000 1.186 313 V CA 0.941 63.356 62.300 0.193 0.000 1.311 313 V CB -0.693 31.213 31.823 0.139 0.000 0.917 313 V HN 0.740 nan 8.190 nan 0.000 0.512 314 A N 2.784 125.680 122.820 0.126 0.000 2.532 314 A HA 0.724 5.038 4.320 -0.010 0.000 0.290 314 A C 0.125 177.787 177.584 0.129 0.000 1.143 314 A CA -0.534 51.585 52.037 0.137 0.000 0.728 314 A CB 0.743 19.824 19.000 0.135 0.000 1.317 314 A HN 0.708 nan 8.150 nan 0.000 0.414 315 F N 1.091 121.053 119.950 0.021 0.000 2.045 315 F HA -0.352 4.172 4.527 -0.006 0.000 0.297 315 F C 2.441 178.250 175.800 0.015 0.000 1.114 315 F CA 3.149 61.158 58.000 0.015 0.000 1.207 315 F CB -0.082 38.928 39.000 0.018 0.000 0.964 315 F HN 0.838 nan 8.300 nan 0.000 0.486 316 E N -0.661 119.694 120.200 0.257 0.000 2.171 316 E HA -0.270 4.075 4.350 -0.010 0.000 0.197 316 E C 1.629 178.226 176.600 -0.005 0.000 0.997 316 E CA 1.679 58.158 56.400 0.132 0.000 0.810 316 E CB -0.716 29.070 29.700 0.144 0.000 0.738 316 E HN 0.449 nan 8.360 nan 0.000 0.467 317 D N 1.249 121.650 120.400 0.001 0.000 2.117 317 D HA -0.143 4.491 4.640 -0.010 0.000 0.198 317 D C 2.323 178.582 176.300 -0.069 0.000 0.982 317 D CA 1.780 55.771 54.000 -0.014 0.000 0.828 317 D CB -0.482 40.329 40.800 0.017 0.000 0.967 317 D HN 0.307 nan 8.370 nan 0.000 0.464 318 V N 0.268 120.101 119.914 -0.135 0.000 2.453 318 V HA -0.215 3.899 4.120 -0.010 0.000 0.252 318 V C 1.788 177.774 176.094 -0.180 0.000 1.068 318 V CA 1.476 63.671 62.300 -0.175 0.000 1.070 318 V CB -0.454 31.204 31.823 -0.275 0.000 0.664 318 V HN 0.003 nan 8.190 nan 0.000 0.461 319 R N 0.364 120.732 120.500 -0.220 0.000 2.339 319 R HA 0.119 4.453 4.340 -0.010 0.000 0.199 319 R C 1.888 178.143 176.300 -0.074 0.000 1.018 319 R CA 0.842 56.848 56.100 -0.157 0.000 1.036 319 R CB -0.407 29.798 30.300 -0.159 0.000 0.899 319 R HN 0.643 nan 8.270 nan 0.000 0.473 320 K N -0.193 120.174 120.400 -0.054 0.000 2.399 320 K HA 0.240 4.555 4.320 -0.010 0.000 0.196 320 K C 0.375 176.974 176.600 -0.001 0.000 1.117 320 K CA -0.037 56.239 56.287 -0.018 0.000 0.965 320 K CB 0.491 32.988 32.500 -0.006 0.000 0.983 320 K HN 0.014 nan 8.250 nan 0.000 0.531 321 L N 2.952 124.171 121.223 -0.007 0.000 2.451 321 L HA 0.159 4.493 4.340 -0.010 0.000 0.272 321 L C 1.018 177.902 176.870 0.024 0.000 1.258 321 L CA -0.134 54.719 54.840 0.021 0.000 1.132 321 L CB -0.313 41.754 42.059 0.015 0.000 1.361 321 L HN 0.074 nan 8.230 nan 0.000 0.438 322 R N 0.086 120.613 120.500 0.046 0.000 2.061 322 R HA -0.170 4.164 4.340 -0.010 0.000 0.230 322 R C 2.020 178.366 176.300 0.077 0.000 1.140 322 R CA 1.363 57.492 56.100 0.050 0.000 0.940 322 R CB -0.379 29.960 30.300 0.064 0.000 0.839 322 R HN 0.533 nan 8.270 nan 0.000 0.429 323 H N 0.889 119.978 119.070 0.031 0.000 2.353 323 H HA -0.102 4.448 4.556 -0.010 0.000 0.298 323 H C 1.697 177.048 175.328 0.039 0.000 1.103 323 H CA 2.318 58.393 56.048 0.044 0.000 1.293 323 H CB -0.338 29.468 29.762 0.074 0.000 1.372 323 H HN 0.112 nan 8.280 nan 0.000 0.501 324 T N -0.972 113.594 114.554 0.020 0.000 2.699 324 T HA -0.185 4.160 4.350 -0.010 0.000 0.268 324 T C 2.218 176.867 174.700 -0.085 0.000 1.036 324 T CA 1.406 63.485 62.100 -0.035 0.000 1.147 324 T CB -0.964 67.918 68.868 0.022 0.000 0.862 324 T HN 0.623 nan 8.240 nan 0.000 0.446 325 G N 1.628 110.387 108.800 -0.068 0.000 2.422 325 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.218 325 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.218 325 G C 1.644 176.466 174.900 -0.129 0.000 1.140 325 G CA 0.408 45.457 45.100 -0.085 0.000 0.775 325 G HN 0.437 nan 8.290 nan 0.000 0.545 326 N N 0.337 118.956 118.700 -0.136 0.000 2.142 326 N HA -0.094 4.641 4.740 -0.010 0.000 0.186 326 N C 2.371 177.770 175.510 -0.185 0.000 1.023 326 N CA 1.137 54.113 53.050 -0.124 0.000 0.852 326 N CB -0.153 38.307 38.487 -0.045 0.000 0.998 326 N HN 0.160 nan 8.380 nan 0.000 0.424 327 V N 2.253 122.001 119.914 -0.277 0.000 2.287 327 V HA -0.217 3.897 4.120 -0.010 0.000 0.248 327 V C 2.332 178.394 176.094 -0.054 0.000 1.053 327 V CA 1.361 63.544 62.300 -0.194 0.000 1.027 327 V CB -0.402 31.343 31.823 -0.130 0.000 0.646 327 V HN 0.220 nan 8.190 nan 0.000 0.447 328 I N -0.528 120.005 120.570 -0.060 0.000 2.226 328 I HA -0.217 3.947 4.170 -0.010 0.000 0.245 328 I C 2.356 178.423 176.117 -0.082 0.000 1.100 328 I CA 1.278 62.561 61.300 -0.028 0.000 1.374 328 I CB -0.449 37.530 38.000 -0.035 0.000 1.057 328 I HN 0.144 nan 8.210 nan 0.000 0.413 329 V N 0.611 120.408 119.914 -0.195 0.000 2.295 329 V HA -0.275 3.839 4.120 -0.010 0.000 0.246 329 V C 2.525 178.484 176.094 -0.227 0.000 1.049 329 V CA 2.143 64.237 62.300 -0.343 0.000 1.024 329 V CB -0.616 30.764 31.823 -0.738 0.000 0.648 329 V HN 0.416 nan 8.190 nan 0.000 0.447 330 E N 0.796 120.933 120.200 -0.105 0.000 2.110 330 E HA -0.167 4.177 4.350 -0.010 0.000 0.193 330 E C 2.062 178.596 176.600 -0.109 0.000 0.988 330 E CA 1.607 57.982 56.400 -0.042 0.000 0.804 330 E CB -0.420 29.018 29.700 -0.437 0.000 0.745 330 E HN 0.527 nan 8.360 nan 0.000 0.458 331 A N 0.119 122.963 122.820 0.040 0.000 1.929 331 A HA -0.089 4.226 4.320 -0.010 0.000 0.216 331 A C 2.240 179.856 177.584 0.054 0.000 1.176 331 A CA 1.532 53.708 52.037 0.231 0.000 0.628 331 A CB -0.431 18.750 19.000 0.301 0.000 0.816 331 A HN 0.334 nan 8.150 nan 0.000 0.444 332 M N -1.316 118.281 119.600 -0.005 0.000 2.254 332 M HA -0.075 4.399 4.480 -0.010 0.000 0.265 332 M C 2.351 178.597 176.300 -0.090 0.000 1.066 332 M CA 1.351 56.620 55.300 -0.052 0.000 1.123 332 M CB -0.298 32.248 32.600 -0.089 0.000 1.388 332 M HN 0.472 nan 8.290 nan 0.000 0.425 333 R N 1.207 121.654 120.500 -0.088 0.000 2.066 333 R HA -0.108 4.226 4.340 -0.010 0.000 0.232 333 R C 1.907 178.103 176.300 -0.174 0.000 1.131 333 R CA 1.413 57.452 56.100 -0.102 0.000 0.955 333 R CB -0.214 30.076 30.300 -0.018 0.000 0.851 333 R HN 0.343 nan 8.270 nan 0.000 0.432 334 L N 0.065 121.187 121.223 -0.167 0.000 2.240 334 L HA -0.003 4.332 4.340 -0.010 0.000 0.211 334 L C 0.881 177.602 176.870 -0.248 0.000 1.106 334 L CA 0.848 55.560 54.840 -0.213 0.000 0.793 334 L CB 0.109 42.098 42.059 -0.116 0.000 0.927 334 L HN 0.035 nan 8.230 nan 0.000 0.446 335 R N 0.555 120.883 120.500 -0.286 0.000 2.639 335 R HA 0.300 4.634 4.340 -0.010 0.000 0.273 335 R C -2.610 173.527 176.300 -0.272 0.000 1.732 335 R CA -1.372 54.428 56.100 -0.499 0.000 1.586 335 R CB 0.887 30.396 30.300 -1.317 0.000 1.263 335 R HN -0.047 nan 8.270 nan 0.000 0.615 336 P HA 0.168 nan 4.420 nan 0.000 0.285 336 P C 0.499 177.890 177.300 0.151 0.000 1.259 336 P CA -0.075 63.049 63.100 0.041 0.000 0.794 336 P CB 1.704 33.429 31.700 0.041 0.000 0.940 337 A N 4.360 127.280 122.820 0.166 0.000 1.865 337 A HA -0.112 4.202 4.320 -0.010 0.000 0.217 337 A C 1.205 178.928 177.584 0.231 0.000 1.191 337 A CA 1.699 53.871 52.037 0.225 0.000 0.623 337 A CB -1.152 17.944 19.000 0.159 0.000 0.826 337 A HN 0.498 nan 8.150 nan 0.000 0.444 338 V N 1.914 121.894 119.914 0.111 0.000 2.389 338 V HA 0.278 4.392 4.120 -0.010 0.000 0.264 338 V C 0.698 176.846 176.094 0.090 0.000 1.049 338 V CA -0.211 62.120 62.300 0.051 0.000 0.932 338 V CB 0.343 32.122 31.823 -0.073 0.000 1.011 338 V HN 0.631 nan 8.190 nan 0.000 0.475 339 W N 6.634 127.915 121.300 -0.033 0.000 3.013 339 W HA 0.381 5.035 4.660 -0.010 0.000 0.280 339 W C -0.314 176.184 176.519 -0.036 0.000 1.249 339 W CA 0.399 57.744 57.345 0.001 0.000 1.577 339 W CB -0.706 28.720 29.460 -0.056 0.000 1.057 339 W HN 0.496 nan 8.180 nan 0.000 0.613 340 V N 1.081 120.484 119.914 -0.851 0.000 3.040 340 V HA 0.752 4.866 4.120 -0.010 0.000 0.312 340 V C -0.620 175.078 176.094 -0.660 0.000 1.115 340 V CA -1.291 60.526 62.300 -0.806 0.000 0.998 340 V CB 2.185 33.358 31.823 -1.082 0.000 1.042 340 V HN -0.023 nan 8.190 nan 0.000 0.433 341 L N 1.251 122.047 121.223 -0.712 0.000 2.472 341 L HA 0.762 5.096 4.340 -0.010 0.000 0.260 341 L C -0.599 175.935 176.870 -0.560 0.000 0.963 341 L CA -0.294 54.133 54.840 -0.689 0.000 0.829 341 L CB 2.981 44.464 42.059 -0.961 0.000 1.348 341 L HN 0.861 nan 8.230 nan 0.000 0.408 342 T N 0.874 115.250 114.554 -0.297 0.000 2.908 342 T HA 0.768 5.112 4.350 -0.010 0.000 0.290 342 T C -0.695 173.984 174.700 -0.034 0.000 1.034 342 T CA -1.008 61.010 62.100 -0.137 0.000 1.010 342 T CB 2.398 71.204 68.868 -0.103 0.000 1.068 342 T HN 0.323 nan 8.240 nan 0.000 0.481 343 R N 0.755 121.273 120.500 0.030 0.000 2.774 343 R HA 0.580 4.915 4.340 -0.010 0.000 0.272 343 R C -1.081 175.290 176.300 0.119 0.000 1.000 343 R CA -0.920 55.228 56.100 0.080 0.000 0.906 343 R CB 2.504 32.833 30.300 0.048 0.000 1.227 343 R HN 0.647 nan 8.270 nan 0.000 0.468 344 R N 0.418 121.015 120.500 0.163 0.000 2.513 344 R HA 0.616 4.950 4.340 -0.010 0.000 0.301 344 R C -0.943 175.469 176.300 0.188 0.000 0.968 344 R CA -0.475 55.714 56.100 0.148 0.000 0.872 344 R CB 1.852 32.203 30.300 0.084 0.000 1.177 344 R HN 0.775 nan 8.270 nan 0.000 0.444 345 A N 3.637 126.556 122.820 0.166 0.000 2.409 345 A HA 0.217 4.531 4.320 -0.010 0.000 0.267 345 A C 0.755 178.304 177.584 -0.058 0.000 1.127 345 A CA -0.466 51.589 52.037 0.030 0.000 0.795 345 A CB 0.929 19.945 19.000 0.028 0.000 1.061 345 A HN 0.646 nan 8.150 nan 0.000 0.502 346 V N 2.381 122.209 119.914 -0.143 0.000 2.374 346 V HA 0.130 4.244 4.120 -0.010 0.000 0.241 346 V C 1.520 177.554 176.094 -0.099 0.000 1.034 346 V CA 1.968 64.208 62.300 -0.100 0.000 1.037 346 V CB -0.635 31.124 31.823 -0.108 0.000 0.682 346 V HN 0.985 nan 8.190 nan 0.000 0.463 347 A N 0.490 123.222 122.820 -0.146 0.000 2.320 347 A HA 0.544 4.858 4.320 -0.010 0.000 0.334 347 A C 0.059 177.574 177.584 -0.114 0.000 1.147 347 A CA -0.632 51.337 52.037 -0.113 0.000 0.820 347 A CB 0.497 19.428 19.000 -0.115 0.000 1.218 347 A HN 0.497 nan 8.150 nan 0.000 0.482 348 E N 1.087 121.242 120.200 -0.075 0.000 2.502 348 E HA 0.250 4.594 4.350 -0.010 0.000 0.261 348 E C -0.128 176.428 176.600 -0.074 0.000 0.974 348 E CA 0.422 56.784 56.400 -0.064 0.000 0.936 348 E CB 0.516 30.193 29.700 -0.039 0.000 0.926 348 E HN 0.368 nan 8.360 nan 0.000 0.459 349 S N 1.129 116.790 115.700 -0.065 0.000 2.704 349 S HA 0.284 4.748 4.470 -0.010 0.000 0.296 349 S C -1.399 173.198 174.600 -0.006 0.000 1.138 349 S CA -0.826 57.348 58.200 -0.043 0.000 0.875 349 S CB 1.719 64.895 63.200 -0.039 0.000 1.151 349 S HN 0.646 nan 8.310 nan 0.000 0.500 350 E N 1.931 122.143 120.200 0.020 0.000 2.246 350 E HA 0.535 4.880 4.350 -0.010 0.000 0.266 350 E C -2.141 174.498 176.600 0.065 0.000 0.880 350 E CA -0.593 55.831 56.400 0.040 0.000 0.762 350 E CB 1.413 31.126 29.700 0.021 0.000 1.180 350 E HN 0.410 nan 8.360 nan 0.000 0.416 351 L N 2.821 124.101 121.223 0.095 0.000 2.439 351 L HA 0.472 4.806 4.340 -0.010 0.000 0.270 351 L C 0.678 177.651 176.870 0.172 0.000 0.972 351 L CA 0.602 55.500 54.840 0.097 0.000 0.836 351 L CB 1.936 44.032 42.059 0.060 0.000 1.255 351 L HN 0.854 nan 8.230 nan 0.000 0.404 352 G N 2.689 111.561 108.800 0.121 0.000 2.341 352 G HA2 -0.006 3.948 3.960 -0.010 0.000 0.292 352 G HA3 -0.006 3.948 3.960 -0.010 0.000 0.292 352 G C 1.019 175.974 174.900 0.091 0.000 1.021 352 G CA 0.884 46.073 45.100 0.148 0.000 0.905 352 G HN 1.807 nan 8.290 nan 0.000 0.508 353 G N -2.722 106.087 108.800 0.016 0.000 2.184 353 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.264 353 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.264 353 G C 0.342 175.142 174.900 -0.166 0.000 0.975 353 G CA 0.939 45.975 45.100 -0.106 0.000 0.642 353 G HN 1.263 nan 8.290 nan 0.000 0.536 354 Y N -0.236 120.071 120.300 0.011 0.000 2.453 354 Y HA 0.665 5.210 4.550 -0.010 0.000 0.326 354 Y C 0.955 176.857 175.900 0.002 0.000 1.186 354 Y CA -0.952 57.160 58.100 0.019 0.000 1.200 354 Y CB 0.995 39.476 38.460 0.035 0.000 1.247 354 Y HN 0.090 nan 8.280 nan 0.000 0.482 355 R N 2.617 123.233 120.500 0.193 0.000 2.198 355 R HA 0.403 4.737 4.340 -0.010 0.000 0.339 355 R C -1.655 174.642 176.300 -0.005 0.000 1.020 355 R CA -0.669 55.478 56.100 0.077 0.000 0.864 355 R CB 0.137 30.476 30.300 0.064 0.000 1.105 355 R HN 0.608 nan 8.270 nan 0.000 0.463 356 I N 8.129 128.649 120.570 -0.083 0.000 2.301 356 I HA 0.254 4.419 4.170 -0.010 0.000 0.292 356 I C -2.030 173.956 176.117 -0.217 0.000 1.046 356 I CA -2.640 58.488 61.300 -0.286 0.000 1.282 356 I CB 1.423 39.301 38.000 -0.203 0.000 1.409 356 I HN 0.492 nan 8.210 nan 0.000 0.484 357 P HA 0.033 nan 4.420 nan 0.000 0.265 357 P C -0.545 176.711 177.300 -0.073 0.000 1.187 357 P CA -0.088 62.963 63.100 -0.083 0.000 0.766 357 P CB 0.483 32.194 31.700 0.018 0.000 0.820 358 A N 3.527 126.325 122.820 -0.036 0.000 2.531 358 A HA 0.411 4.725 4.320 -0.010 0.000 0.236 358 A C 1.487 179.067 177.584 -0.007 0.000 1.062 358 A CA 0.614 52.631 52.037 -0.034 0.000 0.760 358 A CB -1.208 17.775 19.000 -0.027 0.000 0.995 358 A HN 0.893 nan 8.150 nan 0.000 0.501 359 G N 0.229 109.025 108.800 -0.007 0.000 2.198 359 G HA2 0.168 4.122 3.960 -0.010 0.000 0.260 359 G HA3 0.168 4.122 3.960 -0.010 0.000 0.260 359 G C 0.450 175.383 174.900 0.055 0.000 1.025 359 G CA 0.573 45.685 45.100 0.021 0.000 0.769 359 G HN 2.134 nan 8.290 nan 0.000 0.507 360 A N -0.529 122.324 122.820 0.054 0.000 2.302 360 A HA 0.657 4.971 4.320 -0.010 0.000 0.285 360 A C -0.027 177.649 177.584 0.153 0.000 1.105 360 A CA -0.177 51.933 52.037 0.121 0.000 0.816 360 A CB 0.643 19.634 19.000 -0.016 0.000 1.067 360 A HN 0.292 nan 8.150 nan 0.000 0.489 361 D N 0.751 121.283 120.400 0.219 0.000 2.274 361 D HA 0.484 5.119 4.640 -0.010 0.000 0.239 361 D C -0.299 176.141 176.300 0.233 0.000 1.104 361 D CA 0.289 54.393 54.000 0.174 0.000 0.840 361 D CB 1.304 42.179 40.800 0.124 0.000 1.100 361 D HN 0.545 nan 8.370 nan 0.000 0.477 362 I N 2.002 122.670 120.570 0.163 0.000 2.646 362 I HA 0.651 4.815 4.170 -0.010 0.000 0.299 362 I C -1.588 174.588 176.117 0.099 0.000 1.036 362 I CA -0.871 60.525 61.300 0.159 0.000 1.074 362 I CB 1.614 39.673 38.000 0.097 0.000 1.258 362 I HN 0.394 nan 8.210 nan 0.000 0.430 363 I N 6.328 126.960 120.570 0.103 0.000 2.865 363 I HA 0.626 4.790 4.170 -0.010 0.000 0.302 363 I C -1.857 174.343 176.117 0.138 0.000 1.140 363 I CA -0.671 60.656 61.300 0.046 0.000 1.021 363 I CB 2.267 40.266 38.000 -0.000 0.000 1.233 363 I HN 0.798 nan 8.210 nan 0.000 0.427 364 Y N 2.536 122.789 120.300 -0.078 0.000 2.624 364 Y HA 0.609 5.153 4.550 -0.010 0.000 0.334 364 Y C -1.581 174.284 175.900 -0.059 0.000 1.155 364 Y CA -1.061 57.001 58.100 -0.063 0.000 1.046 364 Y CB 1.241 39.657 38.460 -0.073 0.000 1.316 364 Y HN 0.346 nan 8.280 nan 0.000 0.457 365 S N 2.915 118.689 115.700 0.124 0.000 2.669 365 S HA 0.454 4.918 4.470 -0.010 0.000 0.315 365 S C -2.305 172.408 174.600 0.188 0.000 1.106 365 S CA -1.760 56.495 58.200 0.092 0.000 1.107 365 S CB 1.032 64.350 63.200 0.196 0.000 0.990 365 S HN 0.597 nan 8.310 nan 0.000 0.471 366 P HA -0.101 nan 4.420 nan 0.000 0.219 366 P C 0.845 178.243 177.300 0.163 0.000 1.146 366 P CA 0.704 63.901 63.100 0.162 0.000 0.808 366 P CB -0.031 31.725 31.700 0.094 0.000 0.779 367 Y N 0.770 121.131 120.300 0.102 0.000 2.114 367 Y HA -0.214 4.330 4.550 -0.010 0.000 0.284 367 Y C 2.312 178.246 175.900 0.058 0.000 1.143 367 Y CA 1.990 60.144 58.100 0.090 0.000 1.135 367 Y CB -0.903 37.665 38.460 0.180 0.000 0.980 367 Y HN -0.105 nan 8.280 nan 0.000 0.499 368 A N 0.097 123.005 122.820 0.148 0.000 1.929 368 A HA -0.096 4.219 4.320 -0.010 0.000 0.216 368 A C 2.249 179.830 177.584 -0.004 0.000 1.176 368 A CA 1.652 53.706 52.037 0.029 0.000 0.628 368 A CB -1.058 18.024 19.000 0.136 0.000 0.816 368 A HN 0.578 nan 8.150 nan 0.000 0.444 369 I N -0.432 120.177 120.570 0.066 0.000 2.226 369 I HA -0.298 3.866 4.170 -0.010 0.000 0.245 369 I C 2.573 178.775 176.117 0.142 0.000 1.100 369 I CA 1.431 62.792 61.300 0.103 0.000 1.374 369 I CB -0.227 37.855 38.000 0.137 0.000 1.057 369 I HN 0.401 nan 8.210 nan 0.000 0.413 370 Q N 0.180 120.010 119.800 0.051 0.000 2.436 370 Q HA -0.047 4.287 4.340 -0.010 0.000 0.209 370 Q C 1.184 177.003 176.000 -0.301 0.000 0.965 370 Q CA 0.727 56.512 55.803 -0.030 0.000 0.910 370 Q CB 0.158 28.833 28.738 -0.105 0.000 0.980 370 Q HN 0.464 nan 8.270 nan 0.000 0.491 371 R N 0.387 120.746 120.500 -0.234 0.000 2.629 371 R HA 0.113 4.447 4.340 -0.010 0.000 0.386 371 R C -0.510 175.734 176.300 -0.093 0.000 1.071 371 R CA -0.187 55.750 56.100 -0.271 0.000 1.104 371 R CB 0.595 30.637 30.300 -0.430 0.000 1.370 371 R HN 0.025 nan 8.270 nan 0.000 0.574 372 D N 1.524 121.953 120.400 0.049 0.000 2.317 372 D HA 0.086 4.720 4.640 -0.010 0.000 0.252 372 D C -1.718 174.644 176.300 0.104 0.000 1.174 372 D CA -2.241 51.799 54.000 0.068 0.000 0.866 372 D CB 1.797 42.643 40.800 0.077 0.000 1.127 372 D HN -0.132 nan 8.370 nan 0.000 0.467 373 P HA -0.133 nan 4.420 nan 0.000 0.216 373 P C 0.757 178.069 177.300 0.020 0.000 1.150 373 P CA 1.489 64.611 63.100 0.036 0.000 0.837 373 P CB 0.216 31.923 31.700 0.012 0.000 0.786 374 K N -1.148 119.257 120.400 0.007 0.000 2.442 374 K HA 0.061 4.375 4.320 -0.010 0.000 0.198 374 K C 1.663 178.228 176.600 -0.058 0.000 1.042 374 K CA 0.885 57.161 56.287 -0.019 0.000 0.958 374 K CB -0.175 32.318 32.500 -0.012 0.000 0.766 374 K HN 0.092 nan 8.250 nan 0.000 0.474 375 S N -0.673 114.984 115.700 -0.071 0.000 2.514 375 S HA 0.142 4.606 4.470 -0.010 0.000 0.223 375 S C -0.420 173.887 174.600 -0.488 0.000 1.046 375 S CA -0.086 57.960 58.200 -0.257 0.000 0.914 375 S CB 0.294 63.343 63.200 -0.252 0.000 0.807 375 S HN 0.139 nan 8.310 nan 0.000 0.497 376 Y N 1.540 121.795 120.300 -0.074 0.000 2.391 376 Y HA 0.373 4.917 4.550 -0.010 0.000 0.341 376 Y C 0.592 176.428 175.900 -0.106 0.000 0.965 376 Y CA -1.301 56.731 58.100 -0.114 0.000 1.067 376 Y CB 1.092 39.474 38.460 -0.130 0.000 1.199 376 Y HN -0.113 nan 8.280 nan 0.000 0.450 377 D N 0.743 121.146 120.400 0.007 0.000 2.120 377 D HA -0.159 4.475 4.640 -0.010 0.000 0.216 377 D C 0.036 176.331 176.300 -0.009 0.000 0.999 377 D CA 1.623 55.609 54.000 -0.023 0.000 0.903 377 D CB 0.061 40.828 40.800 -0.056 0.000 1.104 377 D HN 0.558 nan 8.370 nan 0.000 0.466 378 D N 0.956 121.338 120.400 -0.030 0.000 2.671 378 D HA -0.028 4.606 4.640 -0.010 0.000 0.228 378 D C 0.877 177.152 176.300 -0.041 0.000 1.102 378 D CA -0.035 53.946 54.000 -0.033 0.000 1.044 378 D CB 0.081 40.855 40.800 -0.043 0.000 1.113 378 D HN 0.110 nan 8.370 nan 0.000 0.480 379 N N 1.509 120.199 118.700 -0.016 0.000 2.225 379 N HA -0.251 4.483 4.740 -0.010 0.000 0.198 379 N C 0.929 176.384 175.510 -0.091 0.000 0.959 379 N CA 1.614 54.646 53.050 -0.029 0.000 0.915 379 N CB -0.019 38.461 38.487 -0.012 0.000 1.072 379 N HN 0.378 nan 8.380 nan 0.000 0.620 380 L N -0.797 120.390 121.223 -0.061 0.000 3.014 380 L HA 0.326 4.661 4.340 -0.010 0.000 0.263 380 L C 0.089 176.950 176.870 -0.015 0.000 1.207 380 L CA -0.269 54.536 54.840 -0.058 0.000 1.017 380 L CB 0.290 42.330 42.059 -0.033 0.000 1.360 380 L HN 0.080 nan 8.230 nan 0.000 0.560 381 E N 1.422 121.608 120.200 -0.024 0.000 2.130 381 E HA 0.114 4.458 4.350 -0.010 0.000 0.284 381 E C -0.960 175.653 176.600 0.021 0.000 1.018 381 E CA -0.795 55.622 56.400 0.028 0.000 0.817 381 E CB 1.177 30.885 29.700 0.012 0.000 1.078 381 E HN 0.022 nan 8.360 nan 0.000 0.396 382 F N 4.412 124.337 119.950 -0.042 0.000 2.538 382 F HA -0.024 4.497 4.527 -0.010 0.000 0.382 382 F C 0.049 175.778 175.800 -0.117 0.000 1.069 382 F CA 0.587 58.514 58.000 -0.122 0.000 1.138 382 F CB 0.342 39.195 39.000 -0.245 0.000 1.068 382 F HN 0.231 nan 8.300 nan 0.000 0.556 383 D N 8.498 128.597 120.400 -0.502 0.000 2.381 383 D HA 0.261 4.896 4.640 -0.010 0.000 0.245 383 D C -2.149 173.866 176.300 -0.476 0.000 1.297 383 D CA -1.792 52.008 54.000 -0.333 0.000 0.931 383 D CB 1.517 42.205 40.800 -0.187 0.000 1.334 383 D HN 0.150 nan 8.370 nan 0.000 0.535 384 P HA -0.060 nan 4.420 nan 0.000 0.222 384 P C 0.477 177.720 177.300 -0.094 0.000 1.142 384 P CA 0.812 63.687 63.100 -0.375 0.000 0.788 384 P CB 0.386 31.723 31.700 -0.605 0.000 0.767 385 D N -1.382 118.959 120.400 -0.097 0.000 2.328 385 D HA 0.005 4.639 4.640 -0.010 0.000 0.226 385 D C 1.745 177.965 176.300 -0.134 0.000 1.066 385 D CA 0.227 54.217 54.000 -0.018 0.000 0.861 385 D CB -0.138 40.691 40.800 0.048 0.000 0.912 385 D HN 0.363 nan 8.370 nan 0.000 0.521 386 R N -0.508 119.770 120.500 -0.369 0.000 2.276 386 R HA -0.017 4.317 4.340 -0.010 0.000 0.203 386 R C 0.957 176.904 176.300 -0.588 0.000 1.017 386 R CA 0.294 56.077 56.100 -0.530 0.000 1.010 386 R CB -0.603 29.252 30.300 -0.740 0.000 0.900 386 R HN 0.127 nan 8.270 nan 0.000 0.469 387 W N 1.576 122.846 121.300 -0.051 0.000 3.400 387 W HA 0.328 4.983 4.660 -0.009 0.000 0.347 387 W C -0.379 176.124 176.519 -0.026 0.000 1.218 387 W CA -0.959 56.363 57.345 -0.039 0.000 1.837 387 W CB 0.273 29.694 29.460 -0.065 0.000 1.067 387 W HN -0.097 nan 8.180 nan 0.000 0.701 388 L N 2.016 123.297 121.223 0.097 0.000 2.331 388 L HA 0.138 4.472 4.340 -0.010 0.000 0.278 388 L C -0.938 175.964 176.870 0.054 0.000 1.106 388 L CA -1.797 53.086 54.840 0.072 0.000 0.824 388 L CB 0.747 42.824 42.059 0.030 0.000 1.142 388 L HN -0.254 nan 8.230 nan 0.000 0.443 389 P HA -0.338 nan 4.420 nan 0.000 0.224 389 P C 1.335 178.647 177.300 0.020 0.000 1.130 389 P CA 1.685 64.809 63.100 0.040 0.000 0.976 389 P CB 0.238 31.956 31.700 0.030 0.000 0.781 390 E N -1.169 119.035 120.200 0.007 0.000 2.038 390 E HA -0.247 4.097 4.350 -0.010 0.000 0.195 390 E C 2.214 178.799 176.600 -0.025 0.000 1.000 390 E CA 1.299 57.694 56.400 -0.009 0.000 0.803 390 E CB -0.198 29.495 29.700 -0.012 0.000 0.750 390 E HN 0.062 nan 8.360 nan 0.000 0.448 391 R N -0.650 119.827 120.500 -0.039 0.000 2.153 391 R HA 0.044 4.378 4.340 -0.010 0.000 0.218 391 R C 2.236 178.485 176.300 -0.085 0.000 1.072 391 R CA 0.679 56.731 56.100 -0.079 0.000 0.990 391 R CB -0.032 30.196 30.300 -0.120 0.000 0.889 391 R HN 0.171 nan 8.270 nan 0.000 0.452 392 A N 0.996 123.805 122.820 -0.018 0.000 1.908 392 A HA -0.152 4.163 4.320 -0.010 0.000 0.218 392 A C 2.225 179.825 177.584 0.028 0.000 1.181 392 A CA 1.807 53.884 52.037 0.068 0.000 0.627 392 A CB -0.597 18.503 19.000 0.167 0.000 0.818 392 A HN 0.393 nan 8.150 nan 0.000 0.445 393 A N -0.524 122.297 122.820 0.001 0.000 2.172 393 A HA -0.097 4.217 4.320 -0.010 0.000 0.216 393 A C 1.807 179.363 177.584 -0.047 0.000 1.154 393 A CA 1.196 53.222 52.037 -0.018 0.000 0.701 393 A CB -0.561 18.430 19.000 -0.015 0.000 0.789 393 A HN 0.583 nan 8.150 nan 0.000 0.465 394 N N -0.169 118.490 118.700 -0.069 0.000 2.409 394 N HA -0.010 4.724 4.740 -0.010 0.000 0.179 394 N C 0.040 175.465 175.510 -0.142 0.000 1.032 394 N CA 0.540 53.532 53.050 -0.097 0.000 0.898 394 N CB 0.179 38.603 38.487 -0.106 0.000 0.971 394 N HN 0.249 nan 8.380 nan 0.000 0.441 395 V N 2.986 122.800 119.914 -0.167 0.000 2.509 395 V HA 0.238 4.352 4.120 -0.010 0.000 0.284 395 V C -1.948 174.046 176.094 -0.168 0.000 1.047 395 V CA -1.496 60.646 62.300 -0.264 0.000 0.952 395 V CB 1.258 32.873 31.823 -0.346 0.000 0.988 395 V HN 0.020 nan 8.190 nan 0.000 0.469 396 P HA 0.035 nan 4.420 nan 0.000 0.266 396 P C 0.822 178.073 177.300 -0.082 0.000 1.186 396 P CA 0.103 63.142 63.100 -0.103 0.000 0.767 396 P CB 0.508 32.152 31.700 -0.092 0.000 0.820 397 K N 1.600 121.948 120.400 -0.086 0.000 2.015 397 K HA -0.206 4.108 4.320 -0.010 0.000 0.216 397 K C 0.808 177.207 176.600 -0.335 0.000 1.052 397 K CA 1.995 58.152 56.287 -0.216 0.000 0.937 397 K CB -0.394 31.972 32.500 -0.224 0.000 0.719 397 K HN 0.535 nan 8.250 nan 0.000 0.446 398 Y N -0.587 119.713 120.300 0.000 0.000 2.683 398 Y HA 0.237 4.781 4.550 -0.010 0.000 0.297 398 Y C 1.226 177.146 175.900 0.033 0.000 1.147 398 Y CA -0.365 57.742 58.100 0.011 0.000 1.274 398 Y CB 0.433 38.882 38.460 -0.018 0.000 1.143 398 Y HN 0.096 nan 8.280 nan 0.000 0.527 399 A N -0.245 122.644 122.820 0.115 0.000 2.169 399 A HA 0.087 4.401 4.320 -0.010 0.000 0.212 399 A C 0.910 178.650 177.584 0.259 0.000 1.153 399 A CA 0.689 52.818 52.037 0.154 0.000 0.756 399 A CB -0.022 18.995 19.000 0.029 0.000 0.813 399 A HN 0.285 nan 8.150 nan 0.000 0.471 400 M N 0.651 120.371 119.600 0.200 0.000 1.949 400 M HA 0.359 4.833 4.480 -0.010 0.000 0.234 400 M C -1.374 174.969 176.300 0.071 0.000 0.855 400 M CA -0.490 54.911 55.300 0.169 0.000 0.800 400 M CB 0.827 33.549 32.600 0.203 0.000 1.697 400 M HN -0.110 nan 8.290 nan 0.000 0.357 401 K N 3.327 123.787 120.400 0.100 0.000 2.842 401 K HA 0.395 4.710 4.320 -0.010 0.000 0.176 401 K C -2.260 174.377 176.600 0.062 0.000 1.080 401 K CA -1.379 54.980 56.287 0.120 0.000 0.954 401 K CB 1.039 33.666 32.500 0.212 0.000 1.203 401 K HN 0.252 nan 8.250 nan 0.000 0.611 402 P HA -0.153 nan 4.420 nan 0.000 0.217 402 P C -0.099 176.948 177.300 -0.422 0.000 1.151 402 P CA 1.310 64.214 63.100 -0.327 0.000 0.849 402 P CB 0.119 31.473 31.700 -0.577 0.000 0.787 403 F N -1.761 118.187 119.950 -0.004 0.000 2.470 403 F HA 0.401 4.922 4.527 -0.010 0.000 0.329 403 F C 1.180 176.999 175.800 0.030 0.000 1.072 403 F CA -0.955 57.041 58.000 -0.007 0.000 0.989 403 F CB 0.544 39.518 39.000 -0.043 0.000 1.193 403 F HN -0.380 nan 8.300 nan 0.000 0.481 404 S N 0.046 115.870 115.700 0.206 0.000 2.713 404 S HA 0.630 5.094 4.470 -0.010 0.000 0.277 404 S C 0.855 175.545 174.600 0.149 0.000 1.168 404 S CA -0.149 58.151 58.200 0.167 0.000 0.994 404 S CB 1.487 64.766 63.200 0.133 0.000 1.054 404 S HN 0.755 nan 8.310 nan 0.000 0.555 405 A N 0.787 123.687 122.820 0.133 0.000 1.887 405 A HA 0.458 4.772 4.320 -0.010 0.000 0.210 405 A C 1.381 179.012 177.584 0.078 0.000 1.221 405 A CA 0.695 52.811 52.037 0.132 0.000 0.635 405 A CB -1.345 17.776 19.000 0.201 0.000 0.881 405 A HN 0.817 nan 8.150 nan 0.000 0.456 406 G N -0.923 107.906 108.800 0.049 0.000 2.661 406 G HA2 0.180 4.135 3.960 -0.010 0.000 0.272 406 G HA3 0.180 4.135 3.960 -0.010 0.000 0.272 406 G C 0.875 175.802 174.900 0.045 0.000 1.296 406 G CA 0.053 45.178 45.100 0.043 0.000 0.998 406 G HN 0.233 nan 8.290 nan 0.000 0.553 407 K N -0.215 120.209 120.400 0.040 0.000 2.063 407 K HA -0.075 4.239 4.320 -0.010 0.000 0.208 407 K C 1.603 178.223 176.600 0.032 0.000 1.048 407 K CA 0.745 57.053 56.287 0.035 0.000 0.928 407 K CB -0.129 32.389 32.500 0.031 0.000 0.713 407 K HN 0.346 nan 8.250 nan 0.000 0.442 408 R N 2.135 122.658 120.500 0.037 0.000 3.152 408 R HA -0.026 4.308 4.340 -0.010 0.000 0.209 408 R C 0.384 176.709 176.300 0.041 0.000 1.649 408 R CA 0.337 56.457 56.100 0.033 0.000 1.185 408 R CB 0.005 30.328 30.300 0.038 0.000 1.258 408 R HN 0.146 nan 8.270 nan 0.000 0.656 409 K N 0.226 120.648 120.400 0.036 0.000 2.261 409 K HA 0.318 4.633 4.320 -0.010 0.000 0.242 409 K C -1.164 175.461 176.600 0.041 0.000 1.083 409 K CA -0.807 55.514 56.287 0.055 0.000 0.880 409 K CB 1.863 34.392 32.500 0.048 0.000 1.353 409 K HN 0.277 nan 8.250 nan 0.000 0.486 410 C N 2.830 122.177 119.300 0.078 0.000 2.239 410 C HA 0.466 4.920 4.460 -0.010 0.000 0.325 410 C C -1.606 173.309 174.990 -0.125 0.000 1.231 410 C CA -2.097 56.950 59.018 0.048 0.000 1.652 410 C CB 0.351 28.304 27.740 0.355 0.000 2.284 410 C HN 0.669 nan 8.230 nan 0.000 0.499 411 P HA -0.070 nan 4.420 nan 0.000 0.219 411 P C 0.899 177.987 177.300 -0.354 0.000 1.146 411 P CA 1.268 64.165 63.100 -0.339 0.000 0.808 411 P CB 0.138 31.471 31.700 -0.611 0.000 0.779 412 S N -0.141 115.337 115.700 -0.370 0.000 2.618 412 S HA -0.005 4.460 4.470 -0.010 0.000 0.242 412 S C 1.103 175.661 174.600 -0.070 0.000 0.972 412 S CA -0.069 58.120 58.200 -0.018 0.000 1.004 412 S CB -0.731 62.553 63.200 0.139 0.000 0.778 412 S HN 0.349 nan 8.310 nan 0.000 0.459 413 D N 1.917 122.021 120.400 -0.494 0.000 2.144 413 D HA -0.231 4.404 4.640 -0.010 0.000 0.199 413 D C 1.337 177.252 176.300 -0.641 0.000 0.984 413 D CA 1.459 54.743 54.000 -1.194 0.000 0.834 413 D CB -0.487 39.437 40.800 -1.459 0.000 0.955 413 D HN 0.463 nan 8.370 nan 0.000 0.465 414 H N -0.562 118.440 119.070 -0.113 0.000 2.372 414 H HA 0.017 4.567 4.556 -0.010 0.000 0.301 414 H C 2.013 177.440 175.328 0.164 0.000 1.065 414 H CA 0.835 56.901 56.048 0.031 0.000 1.364 414 H CB -0.787 29.038 29.762 0.106 0.000 1.406 414 H HN 0.235 nan 8.280 nan 0.000 0.521 415 F N 1.846 121.943 119.950 0.245 0.000 2.216 415 F HA -0.171 4.350 4.527 -0.009 0.000 0.300 415 F C 2.321 178.225 175.800 0.174 0.000 1.085 415 F CA 0.789 58.953 58.000 0.275 0.000 1.326 415 F CB 0.138 39.376 39.000 0.396 0.000 1.027 415 F HN -0.056 nan 8.300 nan 0.000 0.497 416 S N 0.484 116.252 115.700 0.113 0.000 2.329 416 S HA -0.143 4.322 4.470 -0.010 0.000 0.215 416 S C 1.940 176.533 174.600 -0.011 0.000 1.031 416 S CA 1.386 59.607 58.200 0.034 0.000 0.985 416 S CB -0.295 63.055 63.200 0.250 0.000 0.917 416 S HN 0.260 nan 8.310 nan 0.000 0.441 417 M N 1.638 121.255 119.600 0.030 0.000 2.195 417 M HA -0.085 4.389 4.480 -0.010 0.000 0.260 417 M C 2.324 178.597 176.300 -0.045 0.000 1.066 417 M CA 1.352 56.655 55.300 0.004 0.000 1.089 417 M CB -1.797 30.796 32.600 -0.012 0.000 1.377 417 M HN 0.386 nan 8.290 nan 0.000 0.411 418 A N 0.603 123.397 122.820 -0.043 0.000 1.902 418 A HA -0.208 4.106 4.320 -0.010 0.000 0.217 418 A C 2.147 179.674 177.584 -0.095 0.000 1.181 418 A CA 1.822 53.824 52.037 -0.060 0.000 0.623 418 A CB -0.699 18.349 19.000 0.081 0.000 0.818 418 A HN 0.720 nan 8.150 nan 0.000 0.443 419 Q N -0.449 119.247 119.800 -0.174 0.000 2.212 419 Q HA 0.048 4.382 4.340 -0.010 0.000 0.199 419 Q C 1.922 177.842 176.000 -0.134 0.000 0.950 419 Q CA 1.103 56.791 55.803 -0.191 0.000 0.863 419 Q CB -0.424 28.111 28.738 -0.338 0.000 0.944 419 Q HN 0.576 nan 8.270 nan 0.000 0.465 420 L N 1.079 122.240 121.223 -0.104 0.000 2.056 420 L HA -0.116 4.218 4.340 -0.010 0.000 0.207 420 L C 2.469 179.308 176.870 -0.052 0.000 1.078 420 L CA 1.601 56.406 54.840 -0.059 0.000 0.749 420 L CB -0.761 41.285 42.059 -0.020 0.000 0.901 420 L HN 0.273 nan 8.230 nan 0.000 0.433 421 T N 0.387 114.905 114.554 -0.060 0.000 2.708 421 T HA -0.180 4.164 4.350 -0.010 0.000 0.266 421 T C 2.003 176.669 174.700 -0.058 0.000 1.037 421 T CA 1.301 63.367 62.100 -0.057 0.000 1.146 421 T CB -0.235 68.586 68.868 -0.078 0.000 0.865 421 T HN 0.142 nan 8.240 nan 0.000 0.435 422 L N 0.232 121.406 121.223 -0.081 0.000 1.994 422 L HA -0.051 4.283 4.340 -0.010 0.000 0.208 422 L C 2.432 179.235 176.870 -0.111 0.000 1.071 422 L CA 1.374 56.157 54.840 -0.095 0.000 0.745 422 L CB -0.399 41.595 42.059 -0.108 0.000 0.892 422 L HN 0.278 nan 8.230 nan 0.000 0.431 423 I N -1.078 119.424 120.570 -0.113 0.000 2.226 423 I HA -0.297 3.867 4.170 -0.010 0.000 0.245 423 I C 2.408 178.495 176.117 -0.050 0.000 1.100 423 I CA 1.490 62.722 61.300 -0.114 0.000 1.374 423 I CB -0.544 37.388 38.000 -0.114 0.000 1.057 423 I HN 0.307 nan 8.210 nan 0.000 0.413 424 T N 0.831 115.373 114.554 -0.019 0.000 2.674 424 T HA -0.160 4.184 4.350 -0.010 0.000 0.265 424 T C 2.086 176.825 174.700 0.065 0.000 1.039 424 T CA 1.557 63.675 62.100 0.029 0.000 1.150 424 T CB -0.336 68.548 68.868 0.028 0.000 0.864 424 T HN 0.480 nan 8.240 nan 0.000 0.427 425 A N 1.428 124.273 122.820 0.042 0.000 1.902 425 A HA 0.154 4.468 4.320 -0.010 0.000 0.217 425 A C 2.641 180.270 177.584 0.075 0.000 1.181 425 A CA 1.859 53.933 52.037 0.063 0.000 0.623 425 A CB -1.109 17.914 19.000 0.040 0.000 0.818 425 A HN 0.508 nan 8.150 nan 0.000 0.443 426 A N -0.462 122.384 122.820 0.043 0.000 1.933 426 A HA -0.024 4.291 4.320 -0.010 0.000 0.218 426 A C 2.188 179.819 177.584 0.078 0.000 1.175 426 A CA 1.532 53.609 52.037 0.067 0.000 0.628 426 A CB -0.509 18.455 19.000 -0.061 0.000 0.814 426 A HN 0.472 nan 8.150 nan 0.000 0.444 427 L N -1.152 120.142 121.223 0.117 0.000 2.068 427 L HA -0.077 4.257 4.340 -0.010 0.000 0.204 427 L C 3.043 180.150 176.870 0.394 0.000 1.076 427 L CA 0.963 55.976 54.840 0.287 0.000 0.753 427 L CB -0.432 41.832 42.059 0.342 0.000 0.910 427 L HN 0.400 nan 8.230 nan 0.000 0.439 428 A N -0.924 122.089 122.820 0.322 0.000 2.015 428 A HA -0.146 4.168 4.320 -0.010 0.000 0.219 428 A C 2.313 180.010 177.584 0.187 0.000 1.163 428 A CA 1.989 54.213 52.037 0.312 0.000 0.646 428 A CB -0.677 18.476 19.000 0.256 0.000 0.806 428 A HN 0.352 nan 8.150 nan 0.000 0.448 429 T N -0.568 114.059 114.554 0.121 0.000 2.732 429 T HA -0.092 4.252 4.350 -0.010 0.000 0.261 429 T C 2.029 176.729 174.700 0.000 0.000 1.040 429 T CA 1.684 63.822 62.100 0.062 0.000 1.145 429 T CB -0.109 68.789 68.868 0.049 0.000 0.866 429 T HN 0.616 nan 8.240 nan 0.000 0.427 430 K N -0.729 119.618 120.400 -0.087 0.000 2.103 430 K HA 0.023 4.337 4.320 -0.010 0.000 0.204 430 K C 0.016 176.447 176.600 -0.282 0.000 1.052 430 K CA 0.854 56.970 56.287 -0.284 0.000 0.945 430 K CB 0.138 32.293 32.500 -0.575 0.000 0.722 430 K HN 0.426 nan 8.250 nan 0.000 0.443 431 Y N -0.811 119.494 120.300 0.008 0.000 2.693 431 Y HA 0.455 4.999 4.550 -0.010 0.000 0.331 431 Y C -0.286 175.520 175.900 -0.157 0.000 1.092 431 Y CA -1.662 56.337 58.100 -0.169 0.000 1.131 431 Y CB 1.636 39.802 38.460 -0.490 0.000 1.318 431 Y HN -0.310 nan 8.280 nan 0.000 0.510 432 R N 0.621 121.064 120.500 -0.096 0.000 2.686 432 R HA 0.527 4.861 4.340 -0.010 0.000 0.286 432 R C -2.129 173.979 176.300 -0.320 0.000 0.969 432 R CA -0.633 55.428 56.100 -0.066 0.000 0.898 432 R CB 1.334 31.624 30.300 -0.017 0.000 1.183 432 R HN 0.495 nan 8.270 nan 0.000 0.456 433 F N 0.870 120.874 119.950 0.091 0.000 2.538 433 F HA 0.429 4.950 4.527 -0.010 0.000 0.325 433 F C 0.117 175.920 175.800 0.004 0.000 1.066 433 F CA -0.482 57.543 58.000 0.042 0.000 0.946 433 F CB 2.050 41.091 39.000 0.069 0.000 1.199 433 F HN 0.382 nan 8.300 nan 0.000 0.473 434 E N 1.703 121.994 120.200 0.152 0.000 2.308 434 E HA 0.234 4.578 4.350 -0.010 0.000 0.275 434 E C -1.618 175.007 176.600 0.042 0.000 0.890 434 E CA -0.754 55.681 56.400 0.058 0.000 0.754 434 E CB 1.868 31.566 29.700 -0.003 0.000 1.207 434 E HN 0.651 nan 8.360 nan 0.000 0.426 435 Q N 2.056 121.865 119.800 0.015 0.000 2.288 435 Q HA 0.290 4.624 4.340 -0.010 0.000 0.254 435 Q C -0.713 175.274 176.000 -0.022 0.000 0.932 435 Q CA -0.564 55.235 55.803 -0.007 0.000 0.902 435 Q CB 1.625 30.356 28.738 -0.013 0.000 1.203 435 Q HN 0.368 nan 8.270 nan 0.000 0.415 436 V N 3.102 122.996 119.914 -0.034 0.000 2.555 436 V HA 0.160 4.274 4.120 -0.010 0.000 0.286 436 V C 0.292 176.366 176.094 -0.034 0.000 1.044 436 V CA -0.382 61.894 62.300 -0.040 0.000 1.026 436 V CB 0.797 32.589 31.823 -0.052 0.000 0.981 436 V HN 0.924 nan 8.190 nan 0.000 0.480 437 A N 4.284 127.086 122.820 -0.030 0.000 2.561 437 A HA 0.453 4.767 4.320 -0.010 0.000 0.234 437 A C 1.583 179.150 177.584 -0.029 0.000 1.055 437 A CA 0.728 52.749 52.037 -0.027 0.000 0.756 437 A CB -0.476 18.509 19.000 -0.025 0.000 0.986 437 A HN 2.189 nan 8.150 nan 0.000 0.505 438 G N 0.608 109.392 108.800 -0.026 0.000 2.217 438 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.246 438 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.246 438 G C 0.698 175.580 174.900 -0.029 0.000 0.990 438 G CA 0.750 45.833 45.100 -0.028 0.000 0.627 438 G HN 1.987 nan 8.290 nan 0.000 0.522 439 S N 0.322 116.004 115.700 -0.029 0.000 2.533 439 S HA 0.407 4.871 4.470 -0.010 0.000 0.282 439 S C 0.320 174.911 174.600 -0.014 0.000 1.304 439 S CA 0.260 58.442 58.200 -0.029 0.000 1.063 439 S CB 0.706 63.887 63.200 -0.031 0.000 0.881 439 S HN 0.503 nan 8.310 nan 0.000 0.493 440 N N 3.178 121.873 118.700 -0.009 0.000 2.817 440 N HA 0.182 4.916 4.740 -0.010 0.000 0.234 440 N C -0.300 175.239 175.510 0.049 0.000 1.066 440 N CA -0.795 52.266 53.050 0.018 0.000 0.926 440 N CB 0.736 39.230 38.487 0.012 0.000 1.176 440 N HN 0.725 nan 8.380 nan 0.000 0.506 441 D N 1.001 121.439 120.400 0.062 0.000 2.325 441 D HA 0.075 4.709 4.640 -0.010 0.000 0.234 441 D C 0.197 176.622 176.300 0.207 0.000 1.122 441 D CA -0.376 53.688 54.000 0.106 0.000 0.850 441 D CB -0.319 40.554 40.800 0.121 0.000 0.921 441 D HN 0.330 nan 8.370 nan 0.000 0.513 442 A N 0.333 123.270 122.820 0.196 0.000 2.477 442 A HA 0.329 4.643 4.320 -0.010 0.000 0.246 442 A C 0.288 178.039 177.584 0.280 0.000 1.078 442 A CA -0.567 51.618 52.037 0.246 0.000 0.770 442 A CB 0.668 19.820 19.000 0.254 0.000 1.011 442 A HN 0.235 nan 8.150 nan 0.000 0.494 443 V N 3.770 123.810 119.914 0.210 0.000 2.637 443 V HA 0.313 4.428 4.120 -0.010 0.000 0.296 443 V C 0.665 176.636 176.094 -0.205 0.000 1.046 443 V CA -0.137 62.239 62.300 0.126 0.000 1.066 443 V CB 0.727 32.575 31.823 0.043 0.000 0.968 443 V HN 0.898 nan 8.190 nan 0.000 0.483 444 R N 5.644 125.894 120.500 -0.416 0.000 2.337 444 R HA 0.484 4.819 4.340 -0.010 0.000 0.319 444 R C -1.328 174.780 176.300 -0.321 0.000 0.954 444 R CA -0.520 55.209 56.100 -0.619 0.000 0.840 444 R CB 1.668 31.448 30.300 -0.868 0.000 1.164 444 R HN 0.624 nan 8.270 nan 0.000 0.472 445 V N 5.975 125.698 119.914 -0.319 0.000 2.389 445 V HA 0.610 4.724 4.120 -0.010 0.000 0.264 445 V C -0.086 175.900 176.094 -0.180 0.000 1.049 445 V CA 0.547 62.600 62.300 -0.412 0.000 0.932 445 V CB 0.600 32.014 31.823 -0.681 0.000 1.011 445 V HN 0.971 nan 8.190 nan 0.000 0.475 446 G N 4.838 113.611 108.800 -0.045 0.000 3.310 446 G HA2 0.293 4.248 3.960 -0.010 0.000 0.174 446 G HA3 0.293 4.248 3.960 -0.010 0.000 0.174 446 G C 0.601 175.639 174.900 0.229 0.000 1.097 446 G CA -0.098 45.054 45.100 0.086 0.000 0.795 446 G HN 0.564 nan 8.290 nan 0.000 0.670 447 I N 1.162 121.833 120.570 0.168 0.000 2.163 447 I HA -0.004 4.160 4.170 -0.010 0.000 0.243 447 I C 1.679 177.945 176.117 0.249 0.000 1.085 447 I CA 1.819 63.206 61.300 0.146 0.000 1.347 447 I CB -0.284 37.762 38.000 0.076 0.000 1.044 447 I HN 0.493 nan 8.210 nan 0.000 0.408 448 T N -1.664 113.042 114.554 0.252 0.000 2.907 448 T HA 0.613 4.958 4.350 -0.010 0.000 0.290 448 T C -0.512 174.328 174.700 0.234 0.000 1.066 448 T CA -0.850 61.426 62.100 0.293 0.000 1.012 448 T CB 1.701 70.692 68.868 0.203 0.000 1.184 448 T HN -0.062 nan 8.240 nan 0.000 0.522 449 L N 1.818 123.186 121.223 0.242 0.000 2.312 449 L HA 0.722 5.057 4.340 -0.010 0.000 0.281 449 L C 0.493 177.582 176.870 0.364 0.000 1.070 449 L CA -0.866 54.058 54.840 0.140 0.000 0.805 449 L CB 0.925 43.017 42.059 0.054 0.000 1.174 449 L HN 0.857 nan 8.230 nan 0.000 0.434 450 R N 2.193 122.830 120.500 0.227 0.000 2.710 450 R HA 0.599 4.933 4.340 -0.010 0.000 0.270 450 R C -3.106 173.064 176.300 -0.215 0.000 1.021 450 R CA -2.038 54.029 56.100 -0.056 0.000 0.889 450 R CB 1.130 31.332 30.300 -0.164 0.000 1.243 450 R HN 0.145 nan 8.270 nan 0.000 0.464 451 P HA 0.157 nan 4.420 nan 0.000 0.276 451 P C -0.311 176.855 177.300 -0.223 0.000 1.235 451 P CA -0.185 62.666 63.100 -0.414 0.000 0.772 451 P CB 0.515 31.839 31.700 -0.627 0.000 0.871 452 H N 1.249 120.275 119.070 -0.074 0.000 2.289 452 H HA -0.157 4.393 4.556 -0.010 0.000 0.294 452 H C 0.359 175.635 175.328 -0.088 0.000 1.095 452 H CA 1.970 57.978 56.048 -0.067 0.000 1.256 452 H CB 0.139 29.877 29.762 -0.039 0.000 1.359 452 H HN 0.430 nan 8.280 nan 0.000 0.487 453 D N -0.775 119.651 120.400 0.043 0.000 2.934 453 D HA 0.113 4.747 4.640 -0.010 0.000 0.249 453 D C -1.583 174.686 176.300 -0.052 0.000 1.293 453 D CA -0.334 53.652 54.000 -0.022 0.000 0.812 453 D CB -0.019 40.776 40.800 -0.009 0.000 1.439 453 D HN 0.026 nan 8.370 nan 0.000 0.555 454 L N 2.012 123.177 121.223 -0.097 0.000 2.360 454 L HA 0.493 4.827 4.340 -0.010 0.000 0.276 454 L C -1.273 175.531 176.870 -0.110 0.000 1.121 454 L CA 0.287 55.064 54.840 -0.105 0.000 0.845 454 L CB 0.425 42.388 42.059 -0.161 0.000 1.143 454 L HN 0.281 nan 8.230 nan 0.000 0.452 455 L N 6.919 128.087 121.223 -0.090 0.000 2.343 455 L HA 0.660 4.994 4.340 -0.010 0.000 0.278 455 L C -0.640 176.174 176.870 -0.093 0.000 0.996 455 L CA -0.838 53.941 54.840 -0.102 0.000 0.831 455 L CB 1.709 43.720 42.059 -0.081 0.000 1.232 455 L HN 0.527 nan 8.230 nan 0.000 0.413 456 V N 0.711 120.552 119.914 -0.122 0.000 3.001 456 V HA 0.687 4.801 4.120 -0.010 0.000 0.314 456 V C -0.627 175.419 176.094 -0.081 0.000 1.099 456 V CA -0.849 61.413 62.300 -0.063 0.000 0.989 456 V CB 2.327 34.138 31.823 -0.020 0.000 1.040 456 V HN 0.759 nan 8.190 nan 0.000 0.434 457 R N 2.455 122.939 120.500 -0.028 0.000 2.513 457 R HA 0.577 4.911 4.340 -0.010 0.000 0.301 457 R C -2.933 173.273 176.300 -0.158 0.000 0.968 457 R CA -1.907 54.131 56.100 -0.103 0.000 0.872 457 R CB 2.709 32.942 30.300 -0.112 0.000 1.177 457 R HN 0.572 nan 8.270 nan 0.000 0.444 458 P HA 0.021 nan 4.420 nan 0.000 0.276 458 P C -0.678 176.222 177.300 -0.666 0.000 1.243 458 P CA -0.410 62.191 63.100 -0.832 0.000 0.768 458 P CB 1.040 32.029 31.700 -1.186 0.000 0.856 459 V N 1.294 120.896 119.914 -0.520 0.000 2.630 459 V HA 0.805 4.919 4.120 -0.010 0.000 0.305 459 V C -0.068 175.947 176.094 -0.132 0.000 1.046 459 V CA -1.349 60.790 62.300 -0.268 0.000 0.934 459 V CB 1.372 33.105 31.823 -0.151 0.000 1.003 459 V HN 0.595 nan 8.190 nan 0.000 0.451 460 A N 4.130 126.931 122.820 -0.032 0.000 2.476 460 A HA 0.632 4.946 4.320 -0.010 0.000 0.275 460 A C 0.788 178.415 177.584 0.072 0.000 1.133 460 A CA 0.436 52.533 52.037 0.099 0.000 0.797 460 A CB -0.584 18.458 19.000 0.070 0.000 1.081 460 A HN 1.904 nan 8.150 nan 0.000 0.510 461 R N 2.037 122.599 120.500 0.103 0.000 2.198 461 R HA 0.582 4.917 4.340 -0.010 0.000 0.339 461 R C 0.791 177.116 176.300 0.041 0.000 1.020 461 R CA 1.345 57.480 56.100 0.058 0.000 0.864 461 R CB -1.419 28.919 30.300 0.063 0.000 1.105 461 R HN 2.829 nan 8.270 nan 0.000 0.463 462 H N 0.000 119.088 119.070 0.030 0.000 2.539 462 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 462 H CA 0.000 56.060 56.048 0.021 0.000 1.023 462 H CB 0.000 29.771 29.762 0.015 0.000 1.292 462 H HN 0.000 nan 8.280 nan 0.000 0.496