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 1yki_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 D N 0.729 121.121 120.400 -0.012 0.000 2.616 2 D HA 0.381 5.021 4.640 0.000 0.000 0.260 2 D C 0.477 176.768 176.300 -0.015 0.000 1.158 2 D CA -0.553 53.439 54.000 -0.013 0.000 1.085 2 D CB 0.890 41.684 40.800 -0.011 0.000 1.222 2 D HN 0.517 nan 8.370 nan 0.000 0.626 3 I N -0.068 120.493 120.570 -0.015 0.000 2.493 3 I HA -0.132 4.038 4.170 0.000 0.000 0.254 3 I C 1.757 177.866 176.117 -0.014 0.000 1.160 3 I CA 0.723 62.013 61.300 -0.017 0.000 1.445 3 I CB -0.267 37.723 38.000 -0.017 0.000 1.086 3 I HN 0.341 nan 8.210 nan 0.000 0.433 4 I N -0.290 120.274 120.570 -0.010 0.000 2.353 4 I HA -0.176 3.994 4.170 0.000 0.000 0.248 4 I C 2.495 178.606 176.117 -0.009 0.000 1.119 4 I CA 0.995 62.291 61.300 -0.008 0.000 1.417 4 I CB -1.650 36.347 38.000 -0.005 0.000 1.078 4 I HN 0.151 nan 8.210 nan 0.000 0.421 5 S N 1.027 116.721 115.700 -0.010 0.000 2.359 5 S HA -0.135 4.335 4.470 0.000 0.000 0.224 5 S C 2.292 176.885 174.600 -0.011 0.000 1.035 5 S CA 1.305 59.499 58.200 -0.010 0.000 1.018 5 S CB -0.502 62.692 63.200 -0.010 0.000 0.876 5 S HN 0.267 nan 8.310 nan 0.000 0.448 6 V N 2.107 122.012 119.914 -0.015 0.000 2.287 6 V HA -0.225 3.895 4.120 0.000 0.000 0.248 6 V C 2.681 178.765 176.094 -0.017 0.000 1.053 6 V CA 1.749 64.037 62.300 -0.019 0.000 1.027 6 V CB -1.296 30.510 31.823 -0.029 0.000 0.646 6 V HN 0.562 nan 8.190 nan 0.000 0.447 7 A N -0.405 122.405 122.820 -0.015 0.000 1.933 7 A HA -0.119 4.201 4.320 0.000 0.000 0.218 7 A C 2.163 179.743 177.584 -0.007 0.000 1.175 7 A CA 1.680 53.709 52.037 -0.012 0.000 0.628 7 A CB -0.478 18.517 19.000 -0.009 0.000 0.814 7 A HN 0.532 nan 8.150 nan 0.000 0.444 8 L N -1.672 119.547 121.223 -0.006 0.000 2.418 8 L HA -0.014 4.326 4.340 0.000 0.000 0.218 8 L C 2.269 179.135 176.870 -0.006 0.000 1.125 8 L CA 0.966 55.803 54.840 -0.005 0.000 0.835 8 L CB -0.139 41.916 42.059 -0.007 0.000 0.953 8 L HN 0.320 nan 8.230 nan 0.000 0.454 9 K N 0.088 120.486 120.400 -0.005 0.000 2.335 9 K HA 0.070 4.390 4.320 0.000 0.000 0.195 9 K C 0.691 177.304 176.600 0.023 0.000 1.058 9 K CA -0.240 56.045 56.287 -0.003 0.000 0.988 9 K CB 0.388 32.885 32.500 -0.004 0.000 0.880 9 K HN 0.253 nan 8.250 nan 0.000 0.513 10 R N 1.925 122.439 120.500 0.023 0.000 2.784 10 R HA 0.056 4.396 4.340 0.000 0.000 0.266 10 R C -0.060 176.291 176.300 0.085 0.000 1.044 10 R CA 0.015 56.138 56.100 0.037 0.000 1.151 10 R CB 0.138 30.425 30.300 -0.023 0.000 1.037 10 R HN 0.096 nan 8.270 nan 0.000 0.478 11 H N -1.527 117.487 119.070 -0.094 0.000 3.017 11 H HA 0.273 4.829 4.556 0.000 0.000 0.346 11 H C -1.513 173.749 175.328 -0.111 0.000 1.286 11 H CA -1.081 54.903 56.048 -0.106 0.000 1.120 11 H CB 1.265 30.940 29.762 -0.146 0.000 1.860 11 H HN 0.567 nan 8.280 nan 0.000 0.542 12 S N 1.477 117.036 115.700 -0.235 0.000 2.405 12 S HA 0.151 4.621 4.470 0.000 0.000 0.291 12 S C -0.075 174.290 174.600 -0.392 0.000 1.137 12 S CA -0.210 57.834 58.200 -0.261 0.000 1.061 12 S CB -0.113 63.032 63.200 -0.092 0.000 1.001 12 S HN 0.515 nan 8.310 nan 0.000 0.507 13 T N 4.835 119.050 114.554 -0.565 0.000 2.834 13 T HA 0.098 4.448 4.350 0.000 0.000 0.298 13 T C 1.230 175.697 174.700 -0.388 0.000 0.966 13 T CA -0.210 61.541 62.100 -0.581 0.000 1.141 13 T CB 0.395 68.745 68.868 -0.864 0.000 0.905 13 T HN 0.398 nan 8.240 nan 0.000 0.535 14 K N 1.337 121.516 120.400 -0.368 0.000 2.361 14 K HA 0.395 4.715 4.320 0.000 0.000 0.194 14 K C 0.395 176.937 176.600 -0.098 0.000 1.032 14 K CA 0.076 56.215 56.287 -0.247 0.000 1.048 14 K CB 0.777 32.951 32.500 -0.543 0.000 0.842 14 K HN 0.632 nan 8.250 nan 0.000 0.526 15 A N 0.757 123.457 122.820 -0.200 0.000 2.540 15 A HA 0.651 4.971 4.320 0.000 0.000 0.297 15 A C -1.512 175.971 177.584 -0.168 0.000 1.056 15 A CA -0.717 51.301 52.037 -0.031 0.000 0.700 15 A CB 0.693 19.722 19.000 0.049 0.000 1.280 15 A HN 0.020 nan 8.150 nan 0.000 0.398 16 F N 0.944 120.939 119.950 0.076 0.000 2.507 16 F HA 0.468 4.995 4.527 0.000 0.000 0.327 16 F C 0.350 176.188 175.800 0.062 0.000 1.068 16 F CA -0.342 57.702 58.000 0.074 0.000 0.965 16 F CB 1.777 40.809 39.000 0.055 0.000 1.192 16 F HN 0.571 nan 8.300 nan 0.000 0.476 17 D N 1.752 122.298 120.400 0.243 0.000 2.365 17 D HA 0.281 4.921 4.640 0.000 0.000 0.237 17 D C 0.622 177.015 176.300 0.155 0.000 1.190 17 D CA 0.058 54.145 54.000 0.145 0.000 0.867 17 D CB 1.563 42.409 40.800 0.077 0.000 1.050 17 D HN 0.647 nan 8.370 nan 0.000 0.491 18 A N 2.952 125.842 122.820 0.117 0.000 2.209 18 A HA -0.091 4.230 4.320 0.000 0.000 0.212 18 A C 1.911 179.534 177.584 0.065 0.000 1.158 18 A CA 1.158 53.247 52.037 0.086 0.000 0.742 18 A CB -0.193 18.845 19.000 0.064 0.000 0.790 18 A HN 0.542 nan 8.150 nan 0.000 0.472 19 S N -0.820 114.915 115.700 0.058 0.000 2.528 19 S HA 0.126 4.596 4.470 0.000 0.000 0.219 19 S C 0.626 175.252 174.600 0.042 0.000 0.985 19 S CA -0.041 58.182 58.200 0.039 0.000 0.914 19 S CB -0.107 63.105 63.200 0.021 0.000 0.776 19 S HN 0.441 nan 8.310 nan 0.000 0.526 20 K N 2.413 122.857 120.400 0.073 0.000 2.266 20 K HA 0.328 4.649 4.320 0.000 0.000 0.274 20 K C -0.582 176.129 176.600 0.185 0.000 1.090 20 K CA -0.452 55.888 56.287 0.087 0.000 0.925 20 K CB 0.723 33.258 32.500 0.058 0.000 1.225 20 K HN 0.110 nan 8.250 nan 0.000 0.458 21 K N 2.153 122.632 120.400 0.133 0.000 2.098 21 K HA 0.280 4.600 4.320 0.000 0.000 0.261 21 K C 0.208 176.900 176.600 0.155 0.000 0.987 21 K CA -1.040 55.335 56.287 0.147 0.000 0.916 21 K CB 0.986 33.549 32.500 0.104 0.000 1.039 21 K HN 0.219 nan 8.250 nan 0.000 0.455 22 L N 1.543 122.836 121.223 0.116 0.000 2.483 22 L HA -0.006 4.334 4.340 0.000 0.000 0.276 22 L C 1.175 178.058 176.870 0.023 0.000 1.213 22 L CA 0.631 55.472 54.840 0.002 0.000 0.843 22 L CB -0.078 41.824 42.059 -0.262 0.000 1.107 22 L HN 0.764 nan 8.230 nan 0.000 0.487 23 T N 0.521 115.078 114.554 0.005 0.000 2.860 23 T HA 0.196 4.546 4.350 0.000 0.000 0.299 23 T C -1.752 172.938 174.700 -0.017 0.000 1.045 23 T CA -1.305 60.796 62.100 0.002 0.000 1.071 23 T CB 0.525 69.391 68.868 -0.003 0.000 0.985 23 T HN 0.474 nan 8.240 nan 0.000 0.537 24 P HA -0.118 nan 4.420 nan 0.000 0.216 24 P C 1.466 178.749 177.300 -0.028 0.000 1.150 24 P CA 1.205 64.302 63.100 -0.006 0.000 0.843 24 P CB 0.064 31.765 31.700 0.001 0.000 0.787 25 E N -0.084 120.097 120.200 -0.031 0.000 2.051 25 E HA -0.246 4.104 4.350 0.000 0.000 0.192 25 E C 2.030 178.592 176.600 -0.063 0.000 0.991 25 E CA 1.148 57.523 56.400 -0.040 0.000 0.799 25 E CB -0.326 29.354 29.700 -0.034 0.000 0.748 25 E HN 0.243 nan 8.360 nan 0.000 0.449 26 Q N -0.082 119.672 119.800 -0.076 0.000 2.124 26 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 26 Q C 2.186 178.087 176.000 -0.164 0.000 0.977 26 Q CA 1.368 57.103 55.803 -0.114 0.000 0.850 26 Q CB -0.148 28.521 28.738 -0.115 0.000 0.901 26 Q HN 0.381 nan 8.270 nan 0.000 0.429 27 A N 0.769 123.480 122.820 -0.181 0.000 1.933 27 A HA -0.235 4.086 4.320 0.000 0.000 0.218 27 A C 1.914 179.431 177.584 -0.111 0.000 1.175 27 A CA 1.661 53.566 52.037 -0.220 0.000 0.628 27 A CB -0.357 18.570 19.000 -0.121 0.000 0.814 27 A HN 0.232 nan 8.150 nan 0.000 0.444 28 E N 0.027 120.183 120.200 -0.074 0.000 2.106 28 E HA -0.150 4.200 4.350 0.000 0.000 0.192 28 E C 2.177 178.741 176.600 -0.061 0.000 0.984 28 E CA 1.480 57.848 56.400 -0.053 0.000 0.806 28 E CB -0.289 29.388 29.700 -0.037 0.000 0.750 28 E HN 0.723 nan 8.360 nan 0.000 0.458 29 Q N -0.197 119.558 119.800 -0.076 0.000 2.124 29 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 29 Q C 2.431 178.385 176.000 -0.076 0.000 0.977 29 Q CA 1.719 57.475 55.803 -0.079 0.000 0.850 29 Q CB -0.369 28.313 28.738 -0.093 0.000 0.901 29 Q HN 0.558 nan 8.270 nan 0.000 0.429 30 I N -1.691 118.829 120.570 -0.085 0.000 2.394 30 I HA -0.183 3.987 4.170 0.000 0.000 0.251 30 I C 1.748 177.869 176.117 0.006 0.000 1.136 30 I CA 1.243 62.537 61.300 -0.008 0.000 1.425 30 I CB -0.198 37.808 38.000 0.011 0.000 1.079 30 I HN -0.052 nan 8.210 nan 0.000 0.425 31 K N 0.938 121.290 120.400 -0.080 0.000 2.097 31 K HA -0.062 4.259 4.320 0.000 0.000 0.205 31 K C 2.131 178.660 176.600 -0.118 0.000 1.050 31 K CA 1.815 58.011 56.287 -0.152 0.000 0.938 31 K CB -0.314 32.118 32.500 -0.113 0.000 0.718 31 K HN 0.338 nan 8.250 nan 0.000 0.442 32 T N 2.018 116.554 114.554 -0.030 0.000 2.746 32 T HA -0.073 4.277 4.350 0.000 0.000 0.267 32 T C 1.826 176.578 174.700 0.086 0.000 1.039 32 T CA 0.935 63.076 62.100 0.068 0.000 1.142 32 T CB -0.121 68.759 68.868 0.020 0.000 0.866 32 T HN 0.106 nan 8.240 nan 0.000 0.444 33 L N 0.387 121.621 121.223 0.018 0.000 2.046 33 L HA -0.078 4.263 4.340 0.000 0.000 0.208 33 L C 2.419 179.265 176.870 -0.039 0.000 1.077 33 L CA 1.160 56.028 54.840 0.048 0.000 0.747 33 L CB -0.538 41.575 42.059 0.090 0.000 0.896 33 L HN 0.277 nan 8.230 nan 0.000 0.432 34 L N -0.785 120.272 121.223 -0.276 0.000 2.017 34 L HA -0.265 4.075 4.340 0.000 0.000 0.208 34 L C 2.699 179.163 176.870 -0.677 0.000 1.073 34 L CA 1.447 55.773 54.840 -0.856 0.000 0.745 34 L CB -0.553 40.516 42.059 -1.649 0.000 0.894 34 L HN 0.366 nan 8.230 nan 0.000 0.432 35 Q N -0.534 119.059 119.800 -0.345 0.000 2.084 35 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 35 Q C 1.688 177.621 176.000 -0.112 0.000 0.978 35 Q CA 1.747 57.466 55.803 -0.140 0.000 0.844 35 Q CB -0.009 28.659 28.738 -0.116 0.000 0.898 35 Q HN 0.512 nan 8.270 nan 0.000 0.426 36 Y N 0.064 120.372 120.300 0.014 0.000 2.457 36 Y HA 0.226 4.776 4.550 0.000 0.000 0.263 36 Y C 0.713 176.672 175.900 0.099 0.000 1.164 36 Y CA -0.182 57.959 58.100 0.068 0.000 1.274 36 Y CB 0.732 39.206 38.460 0.024 0.000 1.097 36 Y HN -0.019 nan 8.280 nan 0.000 0.523 37 S N 2.548 118.346 115.700 0.164 0.000 2.558 37 S HA 0.054 4.524 4.470 0.000 0.000 0.288 37 S C -2.074 172.724 174.600 0.329 0.000 1.318 37 S CA -1.288 57.021 58.200 0.181 0.000 1.056 37 S CB 0.298 63.515 63.200 0.029 0.000 0.853 37 S HN 0.094 nan 8.310 nan 0.000 0.505 38 P HA 0.370 nan 4.420 nan 0.000 0.277 38 P C -1.134 176.338 177.300 0.288 0.000 1.271 38 P CA -0.458 62.780 63.100 0.229 0.000 0.795 38 P CB 0.834 32.621 31.700 0.144 0.000 1.101 39 S N -2.208 113.575 115.700 0.139 0.000 2.578 39 S HA 0.313 4.783 4.470 0.000 0.000 0.272 39 S C -0.558 174.014 174.600 -0.048 0.000 1.145 39 S CA -0.869 57.346 58.200 0.026 0.000 0.835 39 S CB 0.516 63.603 63.200 -0.189 0.000 1.104 39 S HN 0.503 nan 8.310 nan 0.000 0.458 40 S N 1.987 117.630 115.700 -0.095 0.000 2.596 40 S HA 0.314 4.784 4.470 0.000 0.000 0.298 40 S C 1.330 175.923 174.600 -0.011 0.000 1.255 40 S CA 1.224 59.401 58.200 -0.039 0.000 1.083 40 S CB -1.240 62.004 63.200 0.072 0.000 0.837 40 S HN 2.532 nan 8.310 nan 0.000 0.499 41 T N 1.632 116.185 114.554 -0.001 0.000 4.881 41 T HA -0.330 4.020 4.350 0.000 0.000 0.318 41 T C 0.394 175.121 174.700 0.045 0.000 1.054 41 T CA 1.595 63.732 62.100 0.062 0.000 2.138 41 T CB -2.828 66.157 68.868 0.195 0.000 2.039 41 T HN 1.522 nan 8.240 nan 0.000 0.926 42 N N -0.177 118.519 118.700 -0.007 0.000 2.708 42 N HA -0.246 4.494 4.740 0.000 0.000 0.249 42 N C 1.062 176.519 175.510 -0.090 0.000 1.097 42 N CA 1.868 54.895 53.050 -0.038 0.000 0.710 42 N CB -1.443 37.044 38.487 -0.000 0.000 1.032 42 N HN 1.232 nan 8.380 nan 0.000 0.551 43 S N -0.980 114.644 115.700 -0.127 0.000 2.447 43 S HA -0.135 4.336 4.470 0.000 0.000 0.233 43 S C 0.699 175.182 174.600 -0.196 0.000 1.006 43 S CA 1.055 59.194 58.200 -0.100 0.000 0.957 43 S CB -0.190 62.920 63.200 -0.149 0.000 0.773 43 S HN 0.517 nan 8.310 nan 0.000 0.507 44 Q N 1.359 120.784 119.800 -0.627 0.000 2.423 44 Q HA -0.107 4.233 4.340 0.000 0.000 0.332 44 Q C -2.310 173.029 176.000 -1.101 0.000 1.355 44 Q CA 0.502 55.491 55.803 -1.357 0.000 0.947 44 Q CB -1.484 26.891 28.738 -0.604 0.000 1.189 44 Q HN 0.589 nan 8.270 nan 0.000 0.418 45 P HA 0.068 nan 4.420 nan 0.000 0.212 45 P C -1.017 176.123 177.300 -0.267 0.000 1.816 45 P CA 0.235 63.023 63.100 -0.520 0.000 0.944 45 P CB -0.698 30.705 31.700 -0.496 0.000 1.896 46 W N -0.312 120.926 121.300 -0.103 0.000 3.118 46 W HA 0.676 5.336 4.660 0.000 0.000 0.328 46 W C -1.794 174.444 176.519 -0.469 0.000 1.239 46 W CA -1.422 55.759 57.345 -0.274 0.000 1.176 46 W CB 0.221 29.456 29.460 -0.375 0.000 1.433 46 W HN 0.000 nan 8.180 nan 0.000 0.562 47 H N 0.277 118.983 119.070 -0.607 0.000 2.851 47 H HA 0.714 5.270 4.556 0.000 0.000 0.372 47 H C -1.782 172.901 175.328 -1.075 0.000 1.158 47 H CA -1.247 54.253 56.048 -0.913 0.000 1.159 47 H CB 1.532 30.555 29.762 -1.232 0.000 1.757 47 H HN 0.293 nan 8.280 nan 0.000 0.546 48 F N 3.919 123.409 119.950 -0.767 0.000 2.507 48 F HA 0.448 4.975 4.527 0.000 0.000 0.325 48 F C -0.426 175.026 175.800 -0.582 0.000 1.116 48 F CA -0.823 56.768 58.000 -0.682 0.000 0.930 48 F CB 1.211 39.749 39.000 -0.770 0.000 1.146 48 F HN 0.273 nan 8.300 nan 0.000 0.447 49 I N 3.691 124.067 120.570 -0.324 0.000 2.339 49 I HA 0.391 4.561 4.170 0.000 0.000 0.290 49 I C -0.847 175.073 176.117 -0.329 0.000 0.994 49 I CA -0.831 60.259 61.300 -0.350 0.000 1.191 49 I CB 1.432 39.093 38.000 -0.564 0.000 1.343 49 I HN 0.260 nan 8.210 nan 0.000 0.458 50 V N 6.356 126.118 119.914 -0.253 0.000 2.311 50 V HA 0.494 4.614 4.120 0.000 0.000 0.275 50 V C 0.436 176.425 176.094 -0.175 0.000 1.022 50 V CA -0.555 61.624 62.300 -0.202 0.000 0.830 50 V CB 1.200 32.937 31.823 -0.143 0.000 1.012 50 V HN 0.811 nan 8.190 nan 0.000 0.452 51 A N 3.683 126.389 122.820 -0.191 0.000 2.252 51 A HA 0.632 4.952 4.320 0.000 0.000 0.309 51 A C 0.921 178.357 177.584 -0.246 0.000 1.285 51 A CA 0.188 52.122 52.037 -0.172 0.000 0.900 51 A CB 0.795 19.714 19.000 -0.134 0.000 1.157 51 A HN 0.990 nan 8.150 nan 0.000 0.536 52 S N 1.095 116.617 115.700 -0.297 0.000 2.554 52 S HA 0.084 4.554 4.470 0.000 0.000 0.227 52 S C 0.942 175.384 174.600 -0.263 0.000 1.050 52 S CA 0.640 58.549 58.200 -0.486 0.000 0.927 52 S CB -0.622 62.130 63.200 -0.746 0.000 0.859 52 S HN 1.048 nan 8.310 nan 0.000 0.494 53 T N 0.818 115.281 114.554 -0.152 0.000 2.868 53 T HA 0.376 4.726 4.350 0.000 0.000 0.292 53 T C 0.792 175.450 174.700 -0.071 0.000 1.028 53 T CA -0.440 61.607 62.100 -0.088 0.000 1.059 53 T CB 0.733 69.570 68.868 -0.050 0.000 0.991 53 T HN -0.002 nan 8.240 nan 0.000 0.531 54 E N 1.235 121.406 120.200 -0.048 0.000 2.150 54 E HA -0.094 4.257 4.350 0.000 0.000 0.193 54 E C 1.944 178.531 176.600 -0.021 0.000 0.985 54 E CA 1.115 57.495 56.400 -0.033 0.000 0.814 54 E CB -0.223 29.464 29.700 -0.022 0.000 0.752 54 E HN 0.792 nan 8.360 nan 0.000 0.466 55 E N 0.321 120.511 120.200 -0.017 0.000 2.047 55 E HA -0.091 4.259 4.350 0.000 0.000 0.191 55 E C 2.140 178.745 176.600 0.008 0.000 0.987 55 E CA 1.290 57.685 56.400 -0.007 0.000 0.799 55 E CB -0.666 29.030 29.700 -0.007 0.000 0.752 55 E HN 0.350 nan 8.360 nan 0.000 0.449 56 G N 0.939 109.748 108.800 0.015 0.000 2.418 56 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 56 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 56 G C 1.358 176.296 174.900 0.063 0.000 1.158 56 G CA 0.823 45.962 45.100 0.065 0.000 0.771 56 G HN 0.162 nan 8.290 nan 0.000 0.545 57 K N 0.578 120.976 120.400 -0.004 0.000 2.097 57 K HA 0.115 4.435 4.320 0.000 0.000 0.205 57 K C 2.922 179.526 176.600 0.007 0.000 1.050 57 K CA 0.825 57.101 56.287 -0.020 0.000 0.938 57 K CB -0.180 32.284 32.500 -0.060 0.000 0.718 57 K HN 0.257 nan 8.250 nan 0.000 0.442 58 A N 1.763 124.588 122.820 0.008 0.000 1.940 58 A HA -0.192 4.128 4.320 0.000 0.000 0.219 58 A C 2.064 179.662 177.584 0.022 0.000 1.176 58 A CA 1.376 53.420 52.037 0.011 0.000 0.631 58 A CB -0.365 18.636 19.000 0.002 0.000 0.814 58 A HN 0.209 nan 8.150 nan 0.000 0.446 59 R N -0.868 119.653 120.500 0.035 0.000 2.075 59 R HA -0.047 4.293 4.340 0.000 0.000 0.232 59 R C 2.028 178.394 176.300 0.109 0.000 1.126 59 R CA 1.336 57.450 56.100 0.024 0.000 0.963 59 R CB -0.537 29.735 30.300 -0.047 0.000 0.858 59 R HN 0.372 nan 8.270 nan 0.000 0.435 60 V N 1.141 121.170 119.914 0.191 0.000 2.332 60 V HA -0.240 3.880 4.120 0.000 0.000 0.248 60 V C 2.301 178.438 176.094 0.071 0.000 1.055 60 V CA 1.985 64.384 62.300 0.165 0.000 1.038 60 V CB -0.639 31.205 31.823 0.034 0.000 0.651 60 V HN 0.419 nan 8.190 nan 0.000 0.450 61 A N -0.670 122.177 122.820 0.046 0.000 2.172 61 A HA -0.168 4.152 4.320 0.000 0.000 0.216 61 A C 2.169 179.789 177.584 0.060 0.000 1.154 61 A CA 1.256 53.318 52.037 0.041 0.000 0.701 61 A CB -0.449 18.567 19.000 0.028 0.000 0.789 61 A HN 0.569 nan 8.150 nan 0.000 0.465 62 K N 0.552 120.988 120.400 0.059 0.000 2.211 62 K HA -0.143 4.177 4.320 0.000 0.000 0.204 62 K C 2.128 178.788 176.600 0.100 0.000 1.047 62 K CA 1.525 57.848 56.287 0.060 0.000 0.935 62 K CB -0.178 32.343 32.500 0.036 0.000 0.728 62 K HN 0.682 nan 8.250 nan 0.000 0.452 63 S N 0.431 116.211 115.700 0.133 0.000 2.481 63 S HA 0.018 4.488 4.470 0.000 0.000 0.231 63 S C 1.254 176.002 174.600 0.246 0.000 0.996 63 S CA 0.386 58.712 58.200 0.208 0.000 0.942 63 S CB 0.070 63.433 63.200 0.270 0.000 0.768 63 S HN 0.196 nan 8.310 nan 0.000 0.520 64 A N 1.339 124.273 122.820 0.190 0.000 3.091 64 A HA 0.767 5.088 4.320 0.000 0.000 0.264 64 A C 0.441 178.135 177.584 0.182 0.000 1.673 64 A CA -0.143 52.025 52.037 0.218 0.000 1.362 64 A CB -1.016 18.076 19.000 0.154 0.000 1.137 64 A HN 0.748 nan 8.150 nan 0.000 0.617 65 A N -0.132 122.820 122.820 0.220 0.000 2.354 65 A HA 0.887 5.207 4.320 0.000 0.000 0.321 65 A C 1.049 178.676 177.584 0.071 0.000 1.125 65 A CA 0.151 52.259 52.037 0.118 0.000 0.799 65 A CB 0.548 19.610 19.000 0.104 0.000 1.293 65 A HN 2.291 nan 8.150 nan 0.000 0.452 66 G N 1.230 110.025 108.800 -0.008 0.000 2.596 66 G HA2 -0.343 3.617 3.960 0.000 0.000 0.304 66 G HA3 -0.343 3.617 3.960 0.000 0.000 0.304 66 G C 0.759 175.585 174.900 -0.124 0.000 1.189 66 G CA 0.649 45.705 45.100 -0.073 0.000 0.986 66 G HN 0.865 nan 8.290 nan 0.000 0.548 67 N N 0.331 118.866 118.700 -0.275 0.000 2.520 67 N HA -0.011 4.729 4.740 0.000 0.000 0.185 67 N C 1.397 176.771 175.510 -0.226 0.000 1.068 67 N CA 1.437 54.305 53.050 -0.303 0.000 0.911 67 N CB -0.196 38.017 38.487 -0.457 0.000 0.961 67 N HN 0.554 nan 8.380 nan 0.000 0.446 68 Y N -0.799 119.547 120.300 0.076 0.000 2.524 68 Y HA 0.208 4.758 4.550 0.000 0.000 0.266 68 Y C 1.841 177.792 175.900 0.084 0.000 1.180 68 Y CA -0.711 57.452 58.100 0.106 0.000 1.244 68 Y CB -0.485 38.044 38.460 0.116 0.000 1.125 68 Y HN -0.199 nan 8.280 nan 0.000 0.524 69 V N -0.256 119.715 119.914 0.094 0.000 2.568 69 V HA -0.290 3.830 4.120 0.000 0.000 0.253 69 V C 1.501 177.538 176.094 -0.096 0.000 1.072 69 V CA 1.972 64.235 62.300 -0.062 0.000 1.084 69 V CB -0.490 31.182 31.823 -0.252 0.000 0.676 69 V HN 0.325 nan 8.190 nan 0.000 0.469 70 F N 0.562 120.593 119.950 0.135 0.000 2.816 70 F HA 0.174 4.701 4.527 0.000 0.000 0.302 70 F C 1.784 177.676 175.800 0.153 0.000 1.178 70 F CA 0.412 58.491 58.000 0.132 0.000 1.421 70 F CB -0.359 38.713 39.000 0.119 0.000 1.114 70 F HN 0.281 nan 8.300 nan 0.000 0.573 71 N N -0.379 118.488 118.700 0.280 0.000 2.236 71 N HA -0.049 4.692 4.740 0.000 0.000 0.196 71 N C 1.862 177.470 175.510 0.163 0.000 1.114 71 N CA 0.178 53.362 53.050 0.224 0.000 0.859 71 N CB 0.023 38.638 38.487 0.213 0.000 0.982 71 N HN 0.398 nan 8.380 nan 0.000 0.493 72 E N 1.536 121.815 120.200 0.132 0.000 2.051 72 E HA -0.107 4.243 4.350 0.000 0.000 0.192 72 E C 1.578 178.230 176.600 0.087 0.000 0.991 72 E CA 0.956 57.408 56.400 0.087 0.000 0.799 72 E CB 0.222 29.950 29.700 0.046 0.000 0.748 72 E HN 0.183 nan 8.360 nan 0.000 0.449 73 R N 0.327 120.895 120.500 0.113 0.000 2.115 73 R HA -0.097 4.244 4.340 0.000 0.000 0.230 73 R C 2.384 178.774 176.300 0.150 0.000 1.111 73 R CA 1.199 57.372 56.100 0.122 0.000 0.976 73 R CB -0.129 30.257 30.300 0.143 0.000 0.870 73 R HN 0.131 nan 8.270 nan 0.000 0.445 74 K N 0.327 120.841 120.400 0.190 0.000 2.063 74 K HA -0.115 4.205 4.320 0.000 0.000 0.208 74 K C 2.132 178.755 176.600 0.038 0.000 1.048 74 K CA 1.644 58.082 56.287 0.251 0.000 0.928 74 K CB -0.079 32.589 32.500 0.279 0.000 0.713 74 K HN 0.139 nan 8.250 nan 0.000 0.442 75 M N 0.318 119.927 119.600 0.016 0.000 2.200 75 M HA -0.108 4.372 4.480 0.000 0.000 0.265 75 M C 1.977 178.241 176.300 -0.059 0.000 1.066 75 M CA 1.372 56.639 55.300 -0.055 0.000 1.127 75 M CB -0.160 32.424 32.600 -0.027 0.000 1.379 75 M HN 0.114 nan 8.290 nan 0.000 0.420 76 L N -0.491 120.727 121.223 -0.008 0.000 2.240 76 L HA -0.131 4.209 4.340 0.000 0.000 0.211 76 L C 1.363 178.228 176.870 -0.009 0.000 1.106 76 L CA 0.630 55.467 54.840 -0.005 0.000 0.793 76 L CB -0.396 41.676 42.059 0.023 0.000 0.927 76 L HN 0.232 nan 8.230 nan 0.000 0.446 77 D N -0.028 120.378 120.400 0.011 0.000 2.355 77 D HA 0.146 4.786 4.640 0.000 0.000 0.206 77 D C 0.952 177.262 176.300 0.017 0.000 1.010 77 D CA 0.244 54.281 54.000 0.062 0.000 0.875 77 D CB 0.301 41.204 40.800 0.172 0.000 0.966 77 D HN 0.140 nan 8.370 nan 0.000 0.512 78 A N 0.423 123.110 122.820 -0.222 0.000 2.386 78 A HA 0.249 4.570 4.320 0.000 0.000 0.248 78 A C 1.657 179.139 177.584 -0.170 0.000 1.082 78 A CA 0.109 51.877 52.037 -0.449 0.000 0.789 78 A CB 0.828 19.189 19.000 -1.066 0.000 1.025 78 A HN 0.031 nan 8.150 nan 0.000 0.490 79 S N 0.329 115.995 115.700 -0.056 0.000 2.353 79 S HA -0.117 4.353 4.470 0.000 0.000 0.222 79 S C 0.647 175.277 174.600 0.049 0.000 1.035 79 S CA 1.703 59.948 58.200 0.074 0.000 1.025 79 S CB -0.437 62.887 63.200 0.207 0.000 0.902 79 S HN 0.812 nan 8.310 nan 0.000 0.440 80 H N -1.471 117.514 119.070 -0.141 0.000 2.690 80 H HA 0.689 5.245 4.556 0.000 0.000 0.368 80 H C -1.224 174.001 175.328 -0.173 0.000 1.150 80 H CA -0.521 55.449 56.048 -0.129 0.000 1.174 80 H CB 1.936 31.642 29.762 -0.093 0.000 1.684 80 H HN 0.042 nan 8.280 nan 0.000 0.538 81 V N 3.106 122.969 119.914 -0.084 0.000 2.525 81 V HA 0.297 4.417 4.120 0.000 0.000 0.299 81 V C -0.705 175.294 176.094 -0.158 0.000 1.034 81 V CA -0.794 61.426 62.300 -0.133 0.000 0.863 81 V CB 1.891 33.616 31.823 -0.162 0.000 0.999 81 V HN 0.501 nan 8.190 nan 0.000 0.423 82 V N 5.496 125.311 119.914 -0.164 0.000 2.394 82 V HA 0.440 4.560 4.120 0.000 0.000 0.282 82 V C -0.059 175.872 176.094 -0.271 0.000 1.031 82 V CA -0.623 61.496 62.300 -0.301 0.000 0.881 82 V CB 1.831 33.351 31.823 -0.504 0.000 0.982 82 V HN 0.612 nan 8.190 nan 0.000 0.451 83 V N 5.645 125.361 119.914 -0.331 0.000 2.364 83 V HA 0.407 4.527 4.120 0.000 0.000 0.272 83 V C -0.310 175.635 176.094 -0.248 0.000 1.036 83 V CA -0.365 61.775 62.300 -0.267 0.000 0.880 83 V CB 0.798 32.423 31.823 -0.329 0.000 0.991 83 V HN 0.642 nan 8.190 nan 0.000 0.460 84 F N 3.608 123.430 119.950 -0.213 0.000 2.424 84 F HA 0.455 4.982 4.527 0.000 0.000 0.356 84 F C 0.602 176.323 175.800 -0.132 0.000 1.110 84 F CA -0.150 57.755 58.000 -0.157 0.000 1.161 84 F CB 0.816 39.705 39.000 -0.184 0.000 1.115 84 F HN 0.426 nan 8.300 nan 0.000 0.507 85 C N 2.718 121.995 119.300 -0.038 0.000 2.507 85 C HA 0.887 5.347 4.460 0.000 0.000 0.319 85 C C 0.218 175.249 174.990 0.069 0.000 1.208 85 C CA -1.017 58.010 59.018 0.015 0.000 1.619 85 C CB 0.819 28.529 27.740 -0.049 0.000 2.230 85 C HN 0.915 nan 8.230 nan 0.000 0.492 86 A N 2.021 124.918 122.820 0.128 0.000 2.320 86 A HA 0.659 4.979 4.320 0.000 0.000 0.334 86 A C -0.298 177.350 177.584 0.107 0.000 1.147 86 A CA -0.552 51.551 52.037 0.111 0.000 0.820 86 A CB 0.456 19.497 19.000 0.069 0.000 1.218 86 A HN 0.895 nan 8.150 nan 0.000 0.482 87 K N 0.345 120.720 120.400 -0.042 0.000 2.469 87 K HA 0.125 4.445 4.320 0.000 0.000 0.274 87 K C 1.129 177.603 176.600 -0.210 0.000 0.983 87 K CA 0.848 56.946 56.287 -0.316 0.000 0.974 87 K CB 0.424 32.598 32.500 -0.544 0.000 0.913 87 K HN 0.835 nan 8.250 nan 0.000 0.493 88 T N -1.471 112.940 114.554 -0.238 0.000 3.067 88 T HA 0.238 4.588 4.350 0.000 0.000 0.257 88 T C 0.395 175.026 174.700 -0.115 0.000 1.105 88 T CA -0.041 61.979 62.100 -0.135 0.000 1.104 88 T CB 0.321 69.120 68.868 -0.114 0.000 0.925 88 T HN 0.546 nan 8.240 nan 0.000 0.498 89 A N 0.849 123.576 122.820 -0.155 0.000 2.566 89 A HA 0.719 5.039 4.320 0.000 0.000 0.297 89 A C -1.111 176.408 177.584 -0.109 0.000 1.059 89 A CA -0.980 51.006 52.037 -0.086 0.000 0.691 89 A CB 1.330 20.300 19.000 -0.050 0.000 1.282 89 A HN 0.217 nan 8.150 nan 0.000 0.401 90 M N 3.648 123.242 119.600 -0.010 0.000 2.094 90 M HA 0.314 4.794 4.480 0.000 0.000 0.348 90 M C -0.454 175.884 176.300 0.064 0.000 1.267 90 M CA -0.892 54.425 55.300 0.029 0.000 1.125 90 M CB -0.293 32.422 32.600 0.192 0.000 1.527 90 M HN 0.713 nan 8.290 nan 0.000 0.447 91 D N 2.554 122.986 120.400 0.052 0.000 2.326 91 D HA 0.208 4.848 4.640 0.000 0.000 0.251 91 D C -0.432 175.950 176.300 0.137 0.000 1.023 91 D CA -0.482 53.565 54.000 0.078 0.000 0.966 91 D CB 0.946 41.776 40.800 0.050 0.000 1.156 91 D HN 0.477 nan 8.370 nan 0.000 0.494 92 D N 0.301 120.765 120.400 0.106 0.000 2.219 92 D HA -0.086 4.554 4.640 0.000 0.000 0.205 92 D C 2.118 178.484 176.300 0.111 0.000 0.970 92 D CA 0.629 54.691 54.000 0.104 0.000 0.851 92 D CB 0.240 41.081 40.800 0.069 0.000 0.943 92 D HN 0.182 nan 8.370 nan 0.000 0.488 93 V N 0.790 120.774 119.914 0.117 0.000 2.343 93 V HA -0.200 3.920 4.120 0.000 0.000 0.247 93 V C 2.184 178.364 176.094 0.142 0.000 1.051 93 V CA 1.220 63.585 62.300 0.109 0.000 1.036 93 V CB -0.390 31.498 31.823 0.107 0.000 0.654 93 V HN 0.404 nan 8.190 nan 0.000 0.451 94 W N -0.227 121.076 121.300 0.005 0.000 2.381 94 W HA -0.145 4.515 4.660 0.000 0.000 0.301 94 W C 2.129 178.654 176.519 0.010 0.000 1.205 94 W CA 1.097 58.442 57.345 -0.001 0.000 1.285 94 W CB -0.104 29.343 29.460 -0.021 0.000 1.133 94 W HN 0.227 nan 8.180 nan 0.000 0.521 95 L N 1.363 122.713 121.223 0.213 0.000 2.083 95 L HA -0.200 4.141 4.340 0.000 0.000 0.209 95 L C 2.459 179.353 176.870 0.040 0.000 1.083 95 L CA 1.957 56.877 54.840 0.134 0.000 0.752 95 L CB -1.584 40.569 42.059 0.157 0.000 0.899 95 L HN -0.031 nan 8.230 nan 0.000 0.433 96 K N -0.663 119.753 120.400 0.028 0.000 2.097 96 K HA -0.188 4.132 4.320 0.000 0.000 0.205 96 K C 2.199 178.768 176.600 -0.052 0.000 1.050 96 K CA 0.999 57.286 56.287 0.000 0.000 0.938 96 K CB -0.140 32.366 32.500 0.011 0.000 0.718 96 K HN 0.130 nan 8.250 nan 0.000 0.442 97 L N 0.875 122.022 121.223 -0.127 0.000 2.042 97 L HA -0.180 4.160 4.340 0.000 0.000 0.210 97 L C 2.014 178.738 176.870 -0.243 0.000 1.076 97 L CA 1.418 56.120 54.840 -0.230 0.000 0.749 97 L CB -0.276 41.524 42.059 -0.432 0.000 0.893 97 L HN 0.001 nan 8.230 nan 0.000 0.432 98 V N -1.683 118.068 119.914 -0.271 0.000 2.307 98 V HA -0.230 3.890 4.120 0.000 0.000 0.245 98 V C 2.411 178.481 176.094 -0.040 0.000 1.045 98 V CA 1.586 63.771 62.300 -0.192 0.000 1.024 98 V CB -0.215 31.511 31.823 -0.161 0.000 0.651 98 V HN 0.395 nan 8.190 nan 0.000 0.449 99 V N 0.046 119.974 119.914 0.023 0.000 2.548 99 V HA -0.196 3.924 4.120 0.000 0.000 0.249 99 V C 2.135 178.325 176.094 0.160 0.000 1.055 99 V CA 2.202 64.586 62.300 0.140 0.000 1.065 99 V CB -0.372 31.517 31.823 0.109 0.000 0.681 99 V HN 0.574 nan 8.190 nan 0.000 0.462 100 D N -0.644 119.790 120.400 0.057 0.000 2.178 100 D HA -0.158 4.482 4.640 0.000 0.000 0.202 100 D C 2.076 178.397 176.300 0.034 0.000 0.974 100 D CA 1.344 55.374 54.000 0.049 0.000 0.841 100 D CB -0.109 40.693 40.800 0.003 0.000 0.953 100 D HN 0.501 nan 8.370 nan 0.000 0.478 101 Q N 1.092 120.883 119.800 -0.014 0.000 2.079 101 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 101 Q C 1.733 177.713 176.000 -0.033 0.000 0.974 101 Q CA 1.371 57.150 55.803 -0.040 0.000 0.840 101 Q CB -0.078 28.606 28.738 -0.090 0.000 0.898 101 Q HN 0.292 nan 8.270 nan 0.000 0.430 102 E N -0.083 120.104 120.200 -0.022 0.000 2.110 102 E HA -0.199 4.151 4.350 0.000 0.000 0.193 102 E C 1.438 177.914 176.600 -0.206 0.000 0.988 102 E CA 1.156 57.476 56.400 -0.132 0.000 0.804 102 E CB -0.088 29.529 29.700 -0.138 0.000 0.745 102 E HN 0.439 nan 8.360 nan 0.000 0.458 103 D N 0.416 120.855 120.400 0.065 0.000 2.097 103 D HA -0.080 4.560 4.640 0.000 0.000 0.197 103 D C 1.911 178.241 176.300 0.049 0.000 0.984 103 D CA 1.366 55.472 54.000 0.177 0.000 0.826 103 D CB -0.083 40.904 40.800 0.312 0.000 0.973 103 D HN 0.109 nan 8.370 nan 0.000 0.460 104 A N 0.387 123.223 122.820 0.027 0.000 1.940 104 A HA -0.165 4.155 4.320 0.000 0.000 0.219 104 A C 1.821 179.397 177.584 -0.014 0.000 1.176 104 A CA 1.778 53.820 52.037 0.008 0.000 0.631 104 A CB -0.445 18.556 19.000 0.001 0.000 0.814 104 A HN 0.174 nan 8.150 nan 0.000 0.446 105 D N -1.477 118.898 120.400 -0.041 0.000 2.347 105 D HA 0.212 4.852 4.640 0.000 0.000 0.213 105 D C 1.294 177.554 176.300 -0.067 0.000 0.985 105 D CA 1.204 55.175 54.000 -0.048 0.000 0.879 105 D CB 0.071 40.837 40.800 -0.056 0.000 0.919 105 D HN 0.634 nan 8.370 nan 0.000 0.526 106 G N 1.276 110.022 108.800 -0.090 0.000 2.140 106 G HA2 -0.301 3.659 3.960 0.000 0.000 0.211 106 G HA3 -0.301 3.659 3.960 0.000 0.000 0.211 106 G C 1.007 175.815 174.900 -0.155 0.000 1.013 106 G CA -0.104 44.946 45.100 -0.082 0.000 0.705 106 G HN 0.293 nan 8.290 nan 0.000 0.508 107 R N -1.041 119.251 120.500 -0.347 0.000 2.236 107 R HA 0.231 4.571 4.340 0.000 0.000 0.208 107 R C 0.240 176.253 176.300 -0.479 0.000 1.036 107 R CA 0.579 56.386 56.100 -0.487 0.000 1.001 107 R CB 0.097 29.976 30.300 -0.701 0.000 0.896 107 R HN 0.454 nan 8.270 nan 0.000 0.464 108 F N -0.944 119.016 119.950 0.016 0.000 2.444 108 F HA 0.351 4.878 4.527 0.000 0.000 0.342 108 F C 1.025 176.832 175.800 0.013 0.000 1.121 108 F CA -0.967 57.042 58.000 0.015 0.000 0.997 108 F CB 1.627 40.635 39.000 0.014 0.000 1.130 108 F HN -0.144 nan 8.300 nan 0.000 0.454 109 A N 1.831 124.770 122.820 0.199 0.000 2.014 109 A HA 0.106 4.426 4.320 0.000 0.000 0.218 109 A C 0.943 178.586 177.584 0.098 0.000 1.163 109 A CA 1.443 53.547 52.037 0.112 0.000 0.652 109 A CB -0.401 18.648 19.000 0.081 0.000 0.808 109 A HN 0.731 nan 8.150 nan 0.000 0.449 110 T N -6.515 108.102 114.554 0.106 0.000 2.841 110 T HA 0.526 4.876 4.350 0.000 0.000 0.296 110 T C -2.658 172.054 174.700 0.022 0.000 1.166 110 T CA -1.239 60.894 62.100 0.054 0.000 1.007 110 T CB 1.510 70.396 68.868 0.031 0.000 1.253 110 T HN -0.134 nan 8.240 nan 0.000 0.511 111 P HA -0.077 nan 4.420 nan 0.000 0.218 111 P C 1.401 178.647 177.300 -0.090 0.000 1.148 111 P CA 1.034 64.104 63.100 -0.050 0.000 0.822 111 P CB 0.096 31.779 31.700 -0.029 0.000 0.784 112 E N 0.187 120.352 120.200 -0.058 0.000 2.107 112 E HA -0.100 4.250 4.350 0.000 0.000 0.191 112 E C 2.024 178.570 176.600 -0.090 0.000 0.982 112 E CA 1.365 57.728 56.400 -0.062 0.000 0.809 112 E CB -1.325 28.357 29.700 -0.030 0.000 0.756 112 E HN 0.182 nan 8.360 nan 0.000 0.459 113 A N 2.259 125.034 122.820 -0.075 0.000 1.902 113 A HA -0.210 4.110 4.320 0.000 0.000 0.217 113 A C 2.246 179.625 177.584 -0.342 0.000 1.181 113 A CA 1.995 53.992 52.037 -0.067 0.000 0.623 113 A CB -0.535 18.520 19.000 0.092 0.000 0.818 113 A HN 0.248 nan 8.150 nan 0.000 0.443 114 K N -0.322 119.689 120.400 -0.648 0.000 2.057 114 K HA -0.065 4.255 4.320 0.000 0.000 0.207 114 K C 2.103 178.350 176.600 -0.587 0.000 1.049 114 K CA 1.230 56.766 56.287 -1.252 0.000 0.931 114 K CB -0.326 31.643 32.500 -0.885 0.000 0.714 114 K HN 0.352 nan 8.250 nan 0.000 0.440 115 A N 0.910 123.545 122.820 -0.308 0.000 1.930 115 A HA -0.050 4.270 4.320 0.000 0.000 0.217 115 A C 2.289 179.802 177.584 -0.118 0.000 1.175 115 A CA 1.691 53.628 52.037 -0.167 0.000 0.627 115 A CB -0.686 18.252 19.000 -0.105 0.000 0.815 115 A HN 0.479 nan 8.150 nan 0.000 0.443 116 A N 0.169 122.921 122.820 -0.113 0.000 1.930 116 A HA -0.173 4.147 4.320 0.000 0.000 0.217 116 A C 1.922 179.499 177.584 -0.012 0.000 1.175 116 A CA 1.894 53.903 52.037 -0.047 0.000 0.627 116 A CB -0.721 18.262 19.000 -0.027 0.000 0.815 116 A HN 0.674 nan 8.150 nan 0.000 0.443 117 N N -0.116 118.557 118.700 -0.044 0.000 2.142 117 N HA -0.185 4.555 4.740 0.000 0.000 0.186 117 N C 1.500 177.052 175.510 0.071 0.000 1.023 117 N CA 1.745 54.832 53.050 0.062 0.000 0.852 117 N CB -0.271 38.307 38.487 0.152 0.000 0.998 117 N HN 0.441 nan 8.380 nan 0.000 0.424 118 D N 0.058 120.451 120.400 -0.012 0.000 2.117 118 D HA -0.187 4.453 4.640 0.000 0.000 0.197 118 D C 1.866 178.206 176.300 0.067 0.000 0.987 118 D CA 1.110 55.127 54.000 0.028 0.000 0.829 118 D CB -0.061 40.724 40.800 -0.026 0.000 0.961 118 D HN 0.252 nan 8.370 nan 0.000 0.460 119 K N -0.600 119.825 120.400 0.042 0.000 2.057 119 K HA -0.076 4.244 4.320 0.000 0.000 0.207 119 K C 2.161 178.831 176.600 0.117 0.000 1.049 119 K CA 1.412 57.734 56.287 0.059 0.000 0.931 119 K CB -0.417 32.094 32.500 0.018 0.000 0.714 119 K HN 0.221 nan 8.250 nan 0.000 0.440 120 G N 1.007 109.887 108.800 0.134 0.000 2.402 120 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 120 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 120 G C 1.549 176.684 174.900 0.392 0.000 1.162 120 G CA 0.745 45.980 45.100 0.225 0.000 0.777 120 G HN 0.322 nan 8.290 nan 0.000 0.539 121 R N 0.477 121.166 120.500 0.314 0.000 2.073 121 R HA -0.026 4.314 4.340 0.000 0.000 0.234 121 R C 2.439 178.934 176.300 0.325 0.000 1.134 121 R CA 1.635 57.944 56.100 0.348 0.000 0.952 121 R CB -0.229 30.219 30.300 0.247 0.000 0.850 121 R HN 0.255 nan 8.270 nan 0.000 0.433 122 K N -0.441 120.093 120.400 0.224 0.000 2.211 122 K HA -0.145 4.175 4.320 0.000 0.000 0.203 122 K C 1.746 178.414 176.600 0.115 0.000 1.050 122 K CA 1.385 57.766 56.287 0.156 0.000 0.945 122 K CB -0.239 32.326 32.500 0.108 0.000 0.732 122 K HN 0.183 nan 8.250 nan 0.000 0.451 123 F N 0.431 120.376 119.950 -0.007 0.000 2.095 123 F HA -0.243 4.285 4.527 0.001 0.000 0.298 123 F C 1.564 177.216 175.800 -0.247 0.000 1.104 123 F CA 1.518 59.419 58.000 -0.165 0.000 1.232 123 F CB -0.136 38.701 39.000 -0.271 0.000 0.987 123 F HN -0.094 nan 8.300 nan 0.000 0.475 124 F N 0.370 120.248 119.950 -0.119 0.000 2.128 124 F HA -0.037 4.490 4.527 0.000 0.000 0.295 124 F C 2.609 178.167 175.800 -0.403 0.000 1.100 124 F CA 1.147 58.986 58.000 -0.268 0.000 1.260 124 F CB -1.139 37.904 39.000 0.072 0.000 1.009 124 F HN 0.061 nan 8.300 nan 0.000 0.476 125 A N -0.066 122.741 122.820 -0.022 0.000 1.902 125 A HA -0.185 4.135 4.320 0.000 0.000 0.217 125 A C 1.850 179.334 177.584 -0.165 0.000 1.181 125 A CA 2.070 54.040 52.037 -0.111 0.000 0.623 125 A CB -0.750 18.372 19.000 0.204 0.000 0.818 125 A HN 0.271 nan 8.150 nan 0.000 0.443 126 D N -0.562 119.742 120.400 -0.160 0.000 2.183 126 D HA -0.089 4.551 4.640 0.000 0.000 0.203 126 D C 1.966 178.095 176.300 -0.285 0.000 0.969 126 D CA 0.938 54.837 54.000 -0.168 0.000 0.842 126 D CB -0.358 40.364 40.800 -0.129 0.000 0.957 126 D HN 0.448 nan 8.370 nan 0.000 0.484 127 M N -0.207 119.099 119.600 -0.491 0.000 2.106 127 M HA -0.209 4.271 4.480 0.000 0.000 0.259 127 M C 1.879 177.834 176.300 -0.576 0.000 1.068 127 M CA 1.572 56.507 55.300 -0.607 0.000 1.100 127 M CB -0.304 31.777 32.600 -0.865 0.000 1.351 127 M HN 0.176 nan 8.290 nan 0.000 0.404 128 H N -0.885 117.939 119.070 -0.410 0.000 2.329 128 H HA -0.017 4.539 4.556 0.000 0.000 0.306 128 H C 2.111 177.363 175.328 -0.128 0.000 1.062 128 H CA 1.429 57.286 56.048 -0.318 0.000 1.364 128 H CB -0.037 29.396 29.762 -0.549 0.000 1.409 128 H HN 0.331 nan 8.280 nan 0.000 0.519 129 R N 0.657 121.167 120.500 0.018 0.000 2.240 129 R HA 0.061 4.401 4.340 0.000 0.000 0.203 129 R C 0.969 177.309 176.300 0.067 0.000 1.011 129 R CA 1.154 57.307 56.100 0.088 0.000 1.007 129 R CB 0.205 30.564 30.300 0.098 0.000 0.911 129 R HN 0.195 nan 8.270 nan 0.000 0.468 130 K N 0.031 120.421 120.400 -0.018 0.000 2.353 130 K HA 0.125 4.445 4.320 0.000 0.000 0.206 130 K C 1.324 177.888 176.600 -0.061 0.000 1.191 130 K CA 0.560 56.824 56.287 -0.040 0.000 0.897 130 K CB 0.356 32.820 32.500 -0.059 0.000 1.283 130 K HN -0.038 nan 8.250 nan 0.000 0.477 131 D N 1.013 121.347 120.400 -0.109 0.000 2.077 131 D HA -0.081 4.559 4.640 0.000 0.000 0.196 131 D C 1.691 177.951 176.300 -0.067 0.000 0.986 131 D CA 1.277 55.211 54.000 -0.111 0.000 0.829 131 D CB 0.046 40.741 40.800 -0.175 0.000 0.983 131 D HN 0.062 nan 8.370 nan 0.000 0.453 132 L N -0.795 120.384 121.223 -0.074 0.000 2.529 132 L HA 0.097 4.437 4.340 0.000 0.000 0.223 132 L C 0.293 177.216 176.870 0.087 0.000 1.113 132 L CA -0.051 54.777 54.840 -0.020 0.000 0.861 132 L CB -0.289 41.732 42.059 -0.064 0.000 1.012 132 L HN 0.152 nan 8.230 nan 0.000 0.461 133 H N 2.266 121.320 119.070 -0.026 0.000 2.626 133 H HA -0.206 4.350 4.556 0.000 0.000 0.317 133 H C 0.152 175.501 175.328 0.033 0.000 1.140 133 H CA 0.487 56.537 56.048 0.003 0.000 1.134 133 H CB -1.292 28.467 29.762 -0.005 0.000 1.486 133 H HN 0.669 nan 8.280 nan 0.000 0.417 134 D N -0.807 119.604 120.400 0.018 0.000 2.673 134 D HA 0.026 4.666 4.640 0.000 0.000 0.278 134 D C 1.132 177.493 176.300 0.101 0.000 1.393 134 D CA 0.315 54.325 54.000 0.016 0.000 0.805 134 D CB -0.179 40.668 40.800 0.079 0.000 1.110 134 D HN 0.509 nan 8.370 nan 0.000 0.476 135 D N 1.166 121.635 120.400 0.115 0.000 2.178 135 D HA -0.189 4.451 4.640 0.000 0.000 0.201 135 D C 1.717 178.116 176.300 0.165 0.000 0.980 135 D CA 1.076 55.222 54.000 0.242 0.000 0.842 135 D CB -0.257 40.697 40.800 0.258 0.000 0.948 135 D HN 0.258 nan 8.370 nan 0.000 0.472 136 A N 1.322 124.165 122.820 0.037 0.000 1.902 136 A HA -0.193 4.127 4.320 0.000 0.000 0.217 136 A C 2.222 179.816 177.584 0.017 0.000 1.181 136 A CA 1.406 53.442 52.037 -0.002 0.000 0.623 136 A CB -0.340 18.634 19.000 -0.043 0.000 0.818 136 A HN 0.097 nan 8.150 nan 0.000 0.443 137 E N -1.472 118.749 120.200 0.034 0.000 2.107 137 E HA -0.191 4.159 4.350 0.000 0.000 0.191 137 E C 1.748 178.390 176.600 0.069 0.000 0.982 137 E CA 1.096 57.519 56.400 0.038 0.000 0.809 137 E CB -0.401 29.319 29.700 0.033 0.000 0.756 137 E HN 0.880 nan 8.360 nan 0.000 0.459 138 W N 1.728 122.945 121.300 -0.138 0.000 2.335 138 W HA -0.157 4.503 4.660 0.000 0.000 0.311 138 W C 2.085 178.516 176.519 -0.148 0.000 1.213 138 W CA 1.676 58.872 57.345 -0.247 0.000 1.274 138 W CB -0.386 28.723 29.460 -0.586 0.000 1.148 138 W HN -0.044 nan 8.180 nan 0.000 0.498 139 M N 0.162 119.623 119.600 -0.232 0.000 2.175 139 M HA -0.111 4.369 4.480 0.000 0.000 0.264 139 M C 2.348 178.563 176.300 -0.141 0.000 1.063 139 M CA 1.818 56.900 55.300 -0.364 0.000 1.119 139 M CB -0.964 31.479 32.600 -0.261 0.000 1.377 139 M HN 0.114 nan 8.290 nan 0.000 0.415 140 A N 0.752 123.555 122.820 -0.027 0.000 1.933 140 A HA -0.183 4.137 4.320 0.000 0.000 0.218 140 A C 2.099 179.769 177.584 0.144 0.000 1.175 140 A CA 1.740 53.831 52.037 0.090 0.000 0.628 140 A CB -0.519 18.534 19.000 0.087 0.000 0.814 140 A HN 0.424 nan 8.150 nan 0.000 0.444 141 K N -0.605 119.817 120.400 0.037 0.000 2.097 141 K HA -0.153 4.167 4.320 0.000 0.000 0.206 141 K C 2.233 178.886 176.600 0.087 0.000 1.049 141 K CA 1.428 57.745 56.287 0.050 0.000 0.933 141 K CB -0.120 32.388 32.500 0.014 0.000 0.717 141 K HN 0.434 nan 8.250 nan 0.000 0.442 142 Q N 0.310 120.107 119.800 -0.006 0.000 2.124 142 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 142 Q C 2.240 178.426 176.000 0.311 0.000 0.977 142 Q CA 1.082 56.932 55.803 0.079 0.000 0.850 142 Q CB -0.475 28.193 28.738 -0.117 0.000 0.901 142 Q HN 0.156 nan 8.270 nan 0.000 0.429 143 V N 0.118 120.209 119.914 0.295 0.000 2.358 143 V HA -0.236 3.884 4.120 0.000 0.000 0.246 143 V C 1.923 178.067 176.094 0.084 0.000 1.047 143 V CA 1.461 63.938 62.300 0.296 0.000 1.035 143 V CB -0.722 31.250 31.823 0.248 0.000 0.658 143 V HN 0.212 nan 8.190 nan 0.000 0.452 144 Y N -0.340 119.968 120.300 0.013 0.000 2.224 144 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 144 Y C 2.264 178.139 175.900 -0.041 0.000 1.146 144 Y CA 1.700 59.767 58.100 -0.054 0.000 1.182 144 Y CB -0.280 38.163 38.460 -0.029 0.000 0.983 144 Y HN 0.148 nan 8.280 nan 0.000 0.524 145 L N -0.032 121.286 121.223 0.158 0.000 2.046 145 L HA -0.269 4.071 4.340 0.000 0.000 0.208 145 L C 2.419 179.331 176.870 0.070 0.000 1.077 145 L CA 1.630 56.539 54.840 0.115 0.000 0.747 145 L CB -0.460 41.683 42.059 0.140 0.000 0.896 145 L HN 0.232 nan 8.230 nan 0.000 0.432 146 N N -0.171 118.571 118.700 0.070 0.000 2.104 146 N HA -0.180 4.560 4.740 0.000 0.000 0.190 146 N C 1.755 177.225 175.510 -0.067 0.000 1.024 146 N CA 1.917 54.959 53.050 -0.013 0.000 0.853 146 N CB -0.216 38.181 38.487 -0.151 0.000 1.008 146 N HN 0.257 nan 8.380 nan 0.000 0.424 147 V N 0.704 120.419 119.914 -0.330 0.000 2.332 147 V HA -0.182 3.938 4.120 0.000 0.000 0.248 147 V C 2.490 178.484 176.094 -0.168 0.000 1.055 147 V CA 2.019 63.975 62.300 -0.572 0.000 1.038 147 V CB -1.254 30.046 31.823 -0.871 0.000 0.651 147 V HN 0.452 nan 8.190 nan 0.000 0.450 148 G N -0.110 108.639 108.800 -0.086 0.000 2.418 148 G HA2 -0.333 3.628 3.960 0.000 0.000 0.217 148 G HA3 -0.333 3.628 3.960 0.000 0.000 0.217 148 G C 1.531 176.438 174.900 0.011 0.000 1.158 148 G CA 0.934 46.024 45.100 -0.017 0.000 0.771 148 G HN 0.522 nan 8.290 nan 0.000 0.545 149 N N 0.111 118.832 118.700 0.034 0.000 2.069 149 N HA -0.162 4.579 4.740 0.000 0.000 0.191 149 N C 2.047 177.596 175.510 0.064 0.000 1.031 149 N CA 1.348 54.427 53.050 0.048 0.000 0.852 149 N CB -0.310 38.216 38.487 0.065 0.000 1.018 149 N HN 0.346 nan 8.380 nan 0.000 0.423 150 F N 1.518 121.429 119.950 -0.065 0.000 2.102 150 F HA -0.058 4.469 4.527 0.000 0.000 0.298 150 F C 2.338 178.102 175.800 -0.060 0.000 1.105 150 F CA 0.940 58.910 58.000 -0.049 0.000 1.239 150 F CB -0.143 38.882 39.000 0.042 0.000 0.991 150 F HN -0.008 nan 8.300 nan 0.000 0.474 151 L N -0.402 120.818 121.223 -0.003 0.000 2.083 151 L HA -0.215 4.125 4.340 0.000 0.000 0.209 151 L C 2.341 179.125 176.870 -0.143 0.000 1.083 151 L CA 0.824 55.603 54.840 -0.101 0.000 0.752 151 L CB -0.764 41.271 42.059 -0.041 0.000 0.899 151 L HN 0.275 nan 8.230 nan 0.000 0.433 152 L N 0.103 121.268 121.223 -0.097 0.000 2.072 152 L HA -0.011 4.329 4.340 0.000 0.000 0.205 152 L C 2.360 179.154 176.870 -0.126 0.000 1.079 152 L CA 1.972 56.759 54.840 -0.088 0.000 0.752 152 L CB -1.000 41.030 42.059 -0.048 0.000 0.906 152 L HN 0.108 nan 8.230 nan 0.000 0.436 153 G N -0.638 108.068 108.800 -0.157 0.000 2.421 153 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 153 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 153 G C 1.598 176.341 174.900 -0.261 0.000 1.171 153 G CA 1.552 46.541 45.100 -0.185 0.000 0.775 153 G HN 0.470 nan 8.290 nan 0.000 0.543 154 V N -0.823 118.840 119.914 -0.419 0.000 2.427 154 V HA 0.110 4.230 4.120 0.000 0.000 0.248 154 V C 2.927 178.872 176.094 -0.248 0.000 1.051 154 V CA 1.887 63.937 62.300 -0.418 0.000 1.048 154 V CB -1.027 30.420 31.823 -0.626 0.000 0.666 154 V HN 0.406 nan 8.190 nan 0.000 0.456 155 A N 0.894 123.594 122.820 -0.199 0.000 1.902 155 A HA 0.085 4.405 4.320 0.000 0.000 0.217 155 A C 2.466 179.994 177.584 -0.094 0.000 1.181 155 A CA 2.235 54.198 52.037 -0.123 0.000 0.623 155 A CB -1.077 17.865 19.000 -0.096 0.000 0.818 155 A HN 1.017 nan 8.150 nan 0.000 0.443 156 A N -0.554 122.205 122.820 -0.101 0.000 2.067 156 A HA 0.104 4.424 4.320 0.000 0.000 0.219 156 A C 1.890 179.428 177.584 -0.076 0.000 1.158 156 A CA 1.105 53.096 52.037 -0.076 0.000 0.661 156 A CB -0.487 18.469 19.000 -0.073 0.000 0.801 156 A HN 0.471 nan 8.150 nan 0.000 0.452 157 L N -1.178 119.984 121.223 -0.102 0.000 2.599 157 L HA 0.149 4.489 4.340 0.000 0.000 0.230 157 L C 1.599 178.431 176.870 -0.063 0.000 1.141 157 L CA 0.532 55.317 54.840 -0.091 0.000 0.877 157 L CB -0.283 41.700 42.059 -0.127 0.000 1.009 157 L HN 0.562 nan 8.230 nan 0.000 0.447 158 G N 0.622 109.390 108.800 -0.054 0.000 2.137 158 G HA2 -0.258 3.702 3.960 0.000 0.000 0.237 158 G HA3 -0.258 3.702 3.960 0.000 0.000 0.237 158 G C -0.043 174.846 174.900 -0.019 0.000 1.002 158 G CA -0.179 44.914 45.100 -0.012 0.000 0.702 158 G HN 0.228 nan 8.290 nan 0.000 0.515 159 L N 0.301 121.464 121.223 -0.100 0.000 2.331 159 L HA 0.550 4.890 4.340 0.000 0.000 0.275 159 L C -0.095 176.693 176.870 -0.136 0.000 1.022 159 L CA -1.182 53.544 54.840 -0.189 0.000 0.812 159 L CB 1.219 43.137 42.059 -0.235 0.000 1.257 159 L HN -0.028 nan 8.230 nan 0.000 0.435 160 D N 1.280 121.611 120.400 -0.115 0.000 2.283 160 D HA 0.708 5.349 4.640 0.000 0.000 0.248 160 D C -0.428 175.909 176.300 0.061 0.000 1.072 160 D CA 0.097 54.067 54.000 -0.050 0.000 0.929 160 D CB 2.114 42.905 40.800 -0.015 0.000 1.182 160 D HN 0.628 nan 8.370 nan 0.000 0.433 161 A N 0.458 123.291 122.820 0.021 0.000 2.586 161 A HA 0.613 4.933 4.320 0.000 0.000 0.290 161 A C -1.718 175.925 177.584 0.099 0.000 1.086 161 A CA -0.646 51.485 52.037 0.155 0.000 0.665 161 A CB 1.749 20.764 19.000 0.024 0.000 1.279 161 A HN 0.339 nan 8.150 nan 0.000 0.423 162 V N 1.719 121.740 119.914 0.179 0.000 2.711 162 V HA 0.723 4.843 4.120 0.000 0.000 0.304 162 V C -2.849 173.286 176.094 0.068 0.000 1.097 162 V CA -1.894 60.456 62.300 0.084 0.000 0.906 162 V CB 2.686 34.581 31.823 0.120 0.000 1.015 162 V HN 0.797 nan 8.190 nan 0.000 0.427 163 P HA 0.454 nan 4.420 nan 0.000 0.280 163 P C -0.943 176.373 177.300 0.026 0.000 1.244 163 P CA -0.064 63.031 63.100 -0.008 0.000 0.784 163 P CB 1.097 32.768 31.700 -0.048 0.000 0.913 164 I N 3.083 123.670 120.570 0.029 0.000 2.439 164 I HA 0.190 4.360 4.170 0.000 0.000 0.285 164 I C 1.440 177.675 176.117 0.196 0.000 1.021 164 I CA -0.403 60.954 61.300 0.095 0.000 1.091 164 I CB 2.142 40.188 38.000 0.076 0.000 1.242 164 I HN 0.430 nan 8.210 nan 0.000 0.439 165 E N 3.940 124.249 120.200 0.182 0.000 2.460 165 E HA 0.096 4.446 4.350 0.000 0.000 0.200 165 E C 0.975 177.534 176.600 -0.067 0.000 1.011 165 E CA -0.013 56.481 56.400 0.156 0.000 0.912 165 E CB 0.522 30.279 29.700 0.095 0.000 0.953 165 E HN 0.717 nan 8.360 nan 0.000 0.494 166 G N 2.286 111.074 108.800 -0.020 0.000 3.008 166 G HA2 0.353 4.313 3.960 0.000 0.000 0.272 166 G HA3 0.353 4.313 3.960 0.000 0.000 0.272 166 G C -0.714 173.858 174.900 -0.545 0.000 0.764 166 G CA -0.312 44.612 45.100 -0.293 0.000 2.029 166 G HN 0.290 nan 8.290 nan 0.000 0.587 167 F N -1.044 118.250 119.950 -1.093 0.000 2.686 167 F HA 0.548 5.075 4.527 0.000 0.000 0.311 167 F C -1.323 174.156 175.800 -0.535 0.000 1.128 167 F CA -2.160 55.443 58.000 -0.662 0.000 0.946 167 F CB 1.496 40.366 39.000 -0.216 0.000 1.336 167 F HN 0.019 nan 8.300 nan 0.000 0.457 168 D N 1.807 122.204 120.400 -0.004 0.000 2.411 168 D HA 0.405 5.045 4.640 0.000 0.000 0.225 168 D C 0.931 177.297 176.300 0.111 0.000 1.156 168 D CA 0.312 54.360 54.000 0.081 0.000 0.874 168 D CB 1.689 42.635 40.800 0.244 0.000 1.034 168 D HN 0.843 nan 8.370 nan 0.000 0.502 169 A N 3.763 126.527 122.820 -0.094 0.000 2.015 169 A HA -0.030 4.290 4.320 0.000 0.000 0.219 169 A C 2.078 179.742 177.584 0.135 0.000 1.163 169 A CA 1.532 53.631 52.037 0.104 0.000 0.646 169 A CB -0.194 18.787 19.000 -0.032 0.000 0.806 169 A HN 0.607 nan 8.150 nan 0.000 0.448 170 A N 0.184 123.054 122.820 0.084 0.000 1.902 170 A HA -0.080 4.240 4.320 0.000 0.000 0.217 170 A C 2.095 179.737 177.584 0.098 0.000 1.181 170 A CA 1.498 53.583 52.037 0.081 0.000 0.623 170 A CB -0.545 18.490 19.000 0.058 0.000 0.818 170 A HN 0.490 nan 8.150 nan 0.000 0.443 171 I N -1.016 119.623 120.570 0.116 0.000 2.226 171 I HA -0.211 3.959 4.170 0.000 0.000 0.245 171 I C 2.419 178.617 176.117 0.136 0.000 1.100 171 I CA 1.063 62.429 61.300 0.111 0.000 1.374 171 I CB -0.232 37.841 38.000 0.121 0.000 1.057 171 I HN 0.342 nan 8.210 nan 0.000 0.413 172 L N 0.799 122.147 121.223 0.208 0.000 2.056 172 L HA -0.196 4.144 4.340 0.000 0.000 0.207 172 L C 1.907 178.932 176.870 0.260 0.000 1.078 172 L CA 1.963 56.955 54.840 0.254 0.000 0.749 172 L CB -0.832 41.400 42.059 0.289 0.000 0.901 172 L HN 0.149 nan 8.230 nan 0.000 0.433 173 D N -0.133 120.389 120.400 0.203 0.000 2.104 173 D HA -0.168 4.472 4.640 0.000 0.000 0.194 173 D C 2.212 178.590 176.300 0.131 0.000 0.994 173 D CA 1.636 55.736 54.000 0.167 0.000 0.830 173 D CB -0.263 40.612 40.800 0.125 0.000 0.959 173 D HN 0.444 nan 8.370 nan 0.000 0.452 174 A N 0.643 123.516 122.820 0.088 0.000 1.933 174 A HA -0.201 4.119 4.320 0.000 0.000 0.218 174 A C 2.112 179.688 177.584 -0.014 0.000 1.175 174 A CA 1.796 53.855 52.037 0.037 0.000 0.628 174 A CB -0.530 18.485 19.000 0.024 0.000 0.814 174 A HN 0.123 nan 8.150 nan 0.000 0.444 175 E N -0.839 119.337 120.200 -0.040 0.000 2.160 175 E HA -0.130 4.221 4.350 0.000 0.000 0.195 175 E C 0.598 176.878 176.600 -0.533 0.000 0.991 175 E CA 1.292 57.526 56.400 -0.276 0.000 0.810 175 E CB -0.278 29.247 29.700 -0.292 0.000 0.742 175 E HN 0.617 nan 8.360 nan 0.000 0.466 176 F N -1.197 118.756 119.950 0.006 0.000 2.698 176 F HA 0.371 4.898 4.527 0.000 0.000 0.304 176 F C 1.179 176.978 175.800 -0.003 0.000 1.108 176 F CA 0.133 58.131 58.000 -0.004 0.000 1.263 176 F CB 0.939 39.932 39.000 -0.011 0.000 1.013 176 F HN 0.075 nan 8.300 nan 0.000 0.532 177 G N 1.328 110.184 108.800 0.095 0.000 2.356 177 G HA2 -0.304 3.656 3.960 0.000 0.000 0.296 177 G HA3 -0.304 3.656 3.960 0.000 0.000 0.296 177 G C 1.059 176.011 174.900 0.087 0.000 1.022 177 G CA 0.632 45.772 45.100 0.067 0.000 0.961 177 G HN 0.482 nan 8.290 nan 0.000 0.510 178 L N -1.512 119.781 121.223 0.116 0.000 2.044 178 L HA -0.021 4.319 4.340 0.000 0.000 0.205 178 L C 2.955 179.884 176.870 0.099 0.000 1.075 178 L CA 1.822 56.738 54.840 0.126 0.000 0.747 178 L CB -0.429 41.715 42.059 0.142 0.000 0.903 178 L HN 0.219 nan 8.230 nan 0.000 0.435 179 K N 0.461 120.900 120.400 0.065 0.000 2.063 179 K HA -0.182 4.138 4.320 0.000 0.000 0.208 179 K C 2.028 178.627 176.600 -0.002 0.000 1.048 179 K CA 1.396 57.697 56.287 0.024 0.000 0.928 179 K CB -0.189 32.325 32.500 0.023 0.000 0.713 179 K HN 0.368 nan 8.250 nan 0.000 0.442 180 E N 0.175 120.381 120.200 0.011 0.000 2.274 180 E HA -0.149 4.201 4.350 0.000 0.000 0.194 180 E C 1.141 177.736 176.600 -0.008 0.000 0.996 180 E CA 0.969 57.368 56.400 -0.001 0.000 0.840 180 E CB -0.106 29.598 29.700 0.007 0.000 0.772 180 E HN 0.275 nan 8.360 nan 0.000 0.491 181 K N 0.138 120.545 120.400 0.013 0.000 2.418 181 K HA 0.109 4.429 4.320 0.000 0.000 0.195 181 K C 0.810 177.335 176.600 -0.125 0.000 1.035 181 K CA 0.563 56.865 56.287 0.025 0.000 1.003 181 K CB 0.322 32.893 32.500 0.119 0.000 0.793 181 K HN 0.305 nan 8.250 nan 0.000 0.494 182 G N 0.531 109.206 108.800 -0.210 0.000 2.131 182 G HA2 -0.229 3.731 3.960 0.000 0.000 0.201 182 G HA3 -0.229 3.731 3.960 0.000 0.000 0.201 182 G C -0.588 173.876 174.900 -0.727 0.000 1.000 182 G CA -0.427 44.396 45.100 -0.463 0.000 0.680 182 G HN 0.210 nan 8.290 nan 0.000 0.514 183 Y N -1.142 119.092 120.300 -0.111 0.000 2.634 183 Y HA 0.828 5.378 4.550 0.000 0.000 0.340 183 Y C 0.370 176.243 175.900 -0.044 0.000 1.058 183 Y CA -0.463 57.576 58.100 -0.103 0.000 1.081 183 Y CB 2.313 40.700 38.460 -0.122 0.000 1.295 183 Y HN 0.204 nan 8.280 nan 0.000 0.487 184 T N 0.809 115.459 114.554 0.160 0.000 2.956 184 T HA 0.448 4.798 4.350 0.000 0.000 0.312 184 T C -1.218 173.566 174.700 0.140 0.000 1.151 184 T CA -0.850 61.324 62.100 0.123 0.000 1.024 184 T CB 0.654 69.570 68.868 0.079 0.000 1.140 184 T HN 0.720 nan 8.240 nan 0.000 0.473 185 S N 4.302 120.103 115.700 0.169 0.000 2.545 185 S HA 0.528 4.998 4.470 0.000 0.000 0.275 185 S C 0.864 175.654 174.600 0.317 0.000 1.299 185 S CA -0.739 57.589 58.200 0.213 0.000 1.048 185 S CB 0.770 64.118 63.200 0.246 0.000 0.938 185 S HN 0.669 nan 8.310 nan 0.000 0.496 186 L N 1.835 123.244 121.223 0.310 0.000 2.641 186 L HA 0.387 4.727 4.340 0.000 0.000 0.207 186 L C -0.556 176.538 176.870 0.373 0.000 1.049 186 L CA -0.009 55.017 54.840 0.310 0.000 0.866 186 L CB 0.335 42.517 42.059 0.206 0.000 1.264 186 L HN 0.501 nan 8.230 nan 0.000 0.483 187 V N 0.504 120.521 119.914 0.173 0.000 2.808 187 V HA 0.415 4.535 4.120 0.000 0.000 0.308 187 V C -0.679 175.354 176.094 -0.101 0.000 1.099 187 V CA -0.688 61.624 62.300 0.020 0.000 0.920 187 V CB 2.765 34.379 31.823 -0.348 0.000 1.014 187 V HN -0.201 nan 8.190 nan 0.000 0.425 188 V N 4.394 124.166 119.914 -0.237 0.000 2.459 188 V HA 0.562 4.682 4.120 0.000 0.000 0.295 188 V C -0.416 175.624 176.094 -0.090 0.000 1.029 188 V CA -0.542 61.598 62.300 -0.267 0.000 0.874 188 V CB 1.961 33.476 31.823 -0.513 0.000 0.985 188 V HN 0.625 nan 8.190 nan 0.000 0.438 189 V N 6.940 126.849 119.914 -0.008 0.000 2.340 189 V HA 0.329 4.449 4.120 0.000 0.000 0.277 189 V C -2.547 173.558 176.094 0.018 0.000 1.017 189 V CA -1.816 60.523 62.300 0.065 0.000 0.820 189 V CB 1.525 33.489 31.823 0.235 0.000 1.028 189 V HN 0.721 nan 8.190 nan 0.000 0.436 190 P HA 0.259 nan 4.420 nan 0.000 0.271 190 P C -0.687 176.474 177.300 -0.231 0.000 1.216 190 P CA 0.131 63.067 63.100 -0.273 0.000 0.771 190 P CB 1.025 32.424 31.700 -0.502 0.000 0.864 191 V N 2.652 122.415 119.914 -0.252 0.000 2.709 191 V HA 0.865 4.985 4.120 0.000 0.000 0.308 191 V C 0.593 176.611 176.094 -0.127 0.000 1.062 191 V CA 0.151 62.398 62.300 -0.090 0.000 0.901 191 V CB 1.566 33.380 31.823 -0.016 0.000 1.003 191 V HN 0.901 nan 8.190 nan 0.000 0.425 192 G N 3.111 111.916 108.800 0.007 0.000 2.609 192 G HA2 0.283 4.244 3.960 0.000 0.000 0.082 192 G HA3 0.283 4.244 3.960 0.000 0.000 0.082 192 G C -1.283 173.499 174.900 -0.196 0.000 1.075 192 G CA -0.473 44.610 45.100 -0.029 0.000 1.172 192 G HN 0.604 nan 8.290 nan 0.000 0.532 193 H N 1.045 120.300 119.070 0.309 0.000 2.771 193 H HA 0.374 4.930 4.556 0.000 0.000 0.361 193 H C -0.414 174.976 175.328 0.104 0.000 1.108 193 H CA -0.397 55.746 56.048 0.158 0.000 1.201 193 H CB 1.575 31.363 29.762 0.043 0.000 1.681 193 H HN 0.806 nan 8.280 nan 0.000 0.534 194 H N 1.023 120.113 119.070 0.032 0.000 2.757 194 H HA 0.224 4.781 4.556 0.000 0.000 0.370 194 H C -0.145 175.175 175.328 -0.012 0.000 1.172 194 H CA -0.219 55.742 56.048 -0.146 0.000 1.426 194 H CB 0.877 30.546 29.762 -0.155 0.000 1.438 194 H HN 0.552 nan 8.280 nan 0.000 0.612 195 S N 1.108 116.805 115.700 -0.006 0.000 2.758 195 S HA 0.156 4.626 4.470 0.000 0.000 0.292 195 S C 1.211 175.847 174.600 0.060 0.000 1.131 195 S CA -0.363 57.834 58.200 -0.005 0.000 0.997 195 S CB 1.345 64.575 63.200 0.051 0.000 1.111 195 S HN 0.523 nan 8.310 nan 0.000 0.552 196 V N 0.927 120.868 119.914 0.043 0.000 2.688 196 V HA -0.111 4.009 4.120 0.000 0.000 0.256 196 V C 1.943 178.093 176.094 0.093 0.000 1.084 196 V CA 2.071 64.412 62.300 0.069 0.000 1.103 196 V CB -1.058 30.791 31.823 0.044 0.000 0.688 196 V HN 0.896 nan 8.190 nan 0.000 0.480 197 E N -0.483 119.774 120.200 0.095 0.000 2.502 197 E HA -0.044 4.306 4.350 0.000 0.000 0.194 197 E C 0.424 177.097 176.600 0.122 0.000 1.062 197 E CA 0.097 56.570 56.400 0.121 0.000 0.867 197 E CB -0.004 29.770 29.700 0.124 0.000 0.888 197 E HN 0.527 nan 8.360 nan 0.000 0.510 198 D N 0.873 121.309 120.400 0.060 0.000 2.455 198 D HA -0.047 4.593 4.640 0.000 0.000 0.234 198 D C 0.769 176.996 176.300 -0.121 0.000 1.224 198 D CA -0.391 53.555 54.000 -0.089 0.000 0.999 198 D CB -0.189 40.576 40.800 -0.058 0.000 1.072 198 D HN 0.073 nan 8.370 nan 0.000 0.514 199 F N 2.106 122.054 119.950 -0.002 0.000 2.333 199 F HA -0.028 4.499 4.527 0.000 0.000 0.300 199 F C 1.545 177.312 175.800 -0.054 0.000 1.083 199 F CA 0.302 58.289 58.000 -0.023 0.000 1.395 199 F CB -0.739 38.253 39.000 -0.013 0.000 1.056 199 F HN 0.168 nan 8.300 nan 0.000 0.529 200 N N 0.901 119.260 118.700 -0.567 0.000 2.463 200 N HA 0.067 4.807 4.740 0.000 0.000 0.181 200 N C 1.791 177.069 175.510 -0.386 0.000 1.078 200 N CA 0.825 53.676 53.050 -0.331 0.000 0.902 200 N CB -0.223 38.046 38.487 -0.363 0.000 0.970 200 N HN 0.365 nan 8.380 nan 0.000 0.451 201 A N -0.732 121.757 122.820 -0.551 0.000 1.972 201 A HA -0.092 4.229 4.320 0.000 0.000 0.219 201 A C 1.962 179.220 177.584 -0.544 0.000 1.169 201 A CA 2.019 53.488 52.037 -0.948 0.000 0.635 201 A CB -0.709 17.788 19.000 -0.838 0.000 0.810 201 A HN 0.470 nan 8.150 nan 0.000 0.446 202 T N -3.130 111.255 114.554 -0.282 0.000 3.044 202 T HA 0.487 4.837 4.350 0.000 0.000 0.260 202 T C 0.392 175.032 174.700 -0.100 0.000 1.019 202 T CA -0.367 61.638 62.100 -0.158 0.000 0.921 202 T CB -0.281 68.537 68.868 -0.082 0.000 1.053 202 T HN 0.167 nan 8.240 nan 0.000 0.533 203 L N 2.937 124.106 121.223 -0.090 0.000 2.417 203 L HA 0.397 4.737 4.340 0.000 0.000 0.268 203 L C -1.811 175.031 176.870 -0.046 0.000 1.158 203 L CA -2.184 52.638 54.840 -0.031 0.000 0.819 203 L CB 0.206 42.281 42.059 0.028 0.000 1.112 203 L HN 0.065 nan 8.230 nan 0.000 0.458 204 P HA 0.083 nan 4.420 nan 0.000 0.268 204 P C -0.861 176.432 177.300 -0.011 0.000 1.205 204 P CA -0.197 62.891 63.100 -0.021 0.000 0.771 204 P CB 0.402 32.096 31.700 -0.010 0.000 0.858 205 K N 0.867 121.260 120.400 -0.012 0.000 2.319 205 K HA 0.334 4.654 4.320 0.000 0.000 0.265 205 K C 0.341 176.945 176.600 0.006 0.000 1.000 205 K CA 0.024 56.312 56.287 0.001 0.000 0.943 205 K CB 0.370 32.870 32.500 0.001 0.000 0.950 205 K HN 0.373 nan 8.250 nan 0.000 0.485 206 S N 1.610 117.318 115.700 0.012 0.000 2.614 206 S HA 0.451 4.921 4.470 0.000 0.000 0.288 206 S C -1.258 173.350 174.600 0.014 0.000 1.137 206 S CA -0.932 57.275 58.200 0.012 0.000 0.992 206 S CB 0.708 63.917 63.200 0.016 0.000 1.026 206 S HN 0.458 nan 8.310 nan 0.000 0.486 207 R N 2.936 123.443 120.500 0.011 0.000 2.771 207 R HA 0.471 4.811 4.340 0.000 0.000 0.274 207 R C -0.807 175.500 176.300 0.011 0.000 0.987 207 R CA -0.840 55.267 56.100 0.012 0.000 0.908 207 R CB 1.088 31.394 30.300 0.011 0.000 1.213 207 R HN 0.667 nan 8.270 nan 0.000 0.468 208 L N 3.635 124.865 121.223 0.012 0.000 2.483 208 L HA 0.139 4.479 4.340 0.000 0.000 0.276 208 L C -1.416 175.460 176.870 0.009 0.000 1.213 208 L CA -1.203 53.643 54.840 0.011 0.000 0.843 208 L CB -0.038 42.028 42.059 0.011 0.000 1.107 208 L HN 0.264 nan 8.230 nan 0.000 0.487 209 P HA 0.030 nan 4.420 nan 0.000 0.272 209 P C -0.266 177.039 177.300 0.008 0.000 1.223 209 P CA -0.302 62.803 63.100 0.007 0.000 0.784 209 P CB 0.679 32.383 31.700 0.006 0.000 0.923 210 Q N 1.163 120.968 119.800 0.008 0.000 2.291 210 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 210 Q C 1.508 177.514 176.000 0.009 0.000 0.976 210 Q CA 1.658 57.466 55.803 0.009 0.000 0.875 210 Q CB -0.414 28.329 28.738 0.008 0.000 0.927 210 Q HN 0.596 nan 8.270 nan 0.000 0.450 211 N N 0.153 118.858 118.700 0.008 0.000 2.520 211 N HA -0.121 4.619 4.740 0.000 0.000 0.185 211 N C 1.201 176.716 175.510 0.008 0.000 1.068 211 N CA 1.016 54.071 53.050 0.007 0.000 0.911 211 N CB -0.177 38.314 38.487 0.006 0.000 0.961 211 N HN 0.286 nan 8.380 nan 0.000 0.446 212 I N -0.148 120.428 120.570 0.008 0.000 2.556 212 I HA -0.077 4.093 4.170 0.000 0.000 0.251 212 I C 1.752 177.875 176.117 0.010 0.000 1.105 212 I CA 1.348 62.654 61.300 0.009 0.000 1.436 212 I CB -0.179 37.827 38.000 0.009 0.000 1.139 212 I HN 0.313 nan 8.210 nan 0.000 0.438 213 T N -1.504 113.057 114.554 0.011 0.000 3.081 213 T HA 0.231 4.581 4.350 0.000 0.000 0.250 213 T C 0.324 175.032 174.700 0.013 0.000 1.100 213 T CA 0.034 62.141 62.100 0.012 0.000 1.038 213 T CB 0.076 68.952 68.868 0.013 0.000 0.962 213 T HN 0.080 nan 8.240 nan 0.000 0.516 214 L N 1.411 122.642 121.223 0.012 0.000 2.438 214 L HA 0.579 4.919 4.340 0.000 0.000 0.270 214 L C -1.393 175.485 176.870 0.012 0.000 0.972 214 L CA -0.385 54.463 54.840 0.013 0.000 0.831 214 L CB 2.316 44.382 42.059 0.012 0.000 1.273 214 L HN -0.009 nan 8.230 nan 0.000 0.405 215 T N 3.100 117.661 114.554 0.013 0.000 2.807 215 T HA 0.413 4.763 4.350 0.000 0.000 0.279 215 T C -0.837 173.871 174.700 0.013 0.000 0.993 215 T CA -0.514 61.594 62.100 0.012 0.000 0.970 215 T CB 1.422 70.297 68.868 0.013 0.000 0.950 215 T HN 0.511 nan 8.240 nan 0.000 0.441 216 E N 1.883 122.090 120.200 0.012 0.000 2.175 216 E HA 0.596 4.946 4.350 0.000 0.000 0.278 216 E C -0.128 176.479 176.600 0.012 0.000 0.969 216 E CA -0.809 55.599 56.400 0.012 0.000 0.796 216 E CB 1.612 31.318 29.700 0.011 0.000 1.104 216 E HN 0.479 nan 8.360 nan 0.000 0.395 217 V N 0.000 119.922 119.914 0.013 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.307 62.300 0.012 0.000 1.235 217 V CB 0.000 31.831 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556