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 1ayn_1_1 DATA FIRST_RESID 1 DATA SEQUENCE NPVERYVDEV LNEVLVVPNI NQSHPTTSNA APVLDAAETG HTNKIQPEDT DATA SEQUENCE IETRYVQSSQ TLDEMSVESF LGRSGCIHES VLDIVDNYND QSFTKWNINL DATA SEQUENCE QEMAQIRRKF EMFTYARFDS EITMVPSVAA KDGHIGHIVM QYMYVPPGAP DATA SEQUENCE IPTTRDDYAW QSGTNASVFW QHGQPFPRFS LPFLSIASAY YMFYDGYDGD DATA SEQUENCE TYKSRYGTVV TNDMGTLCSR IVTSEQLHKV KVVTRIYHKA KHTKAWCPRP DATA SEQUENCE PRAVQYSHTH TTNYKLSSEV HNDVAIRPRT NLTTV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.531 175.510 0.036 0.000 1.280 1 N CA 0.000 53.065 53.050 0.024 0.000 0.885 1 N CB 0.000 38.502 38.487 0.025 0.000 1.341 2 P HA -0.110 nan 4.420 nan 0.000 0.219 2 P C 1.166 178.519 177.300 0.087 0.000 1.146 2 P CA 0.926 64.055 63.100 0.049 0.000 0.808 2 P CB 0.614 32.331 31.700 0.028 0.000 0.779 3 V N 1.374 121.333 119.914 0.075 0.000 2.407 3 V HA -0.205 3.915 4.120 0.000 0.000 0.245 3 V C 2.849 179.035 176.094 0.154 0.000 1.041 3 V CA 2.261 64.633 62.300 0.120 0.000 1.040 3 V CB -1.581 30.282 31.823 0.066 0.000 0.671 3 V HN 0.238 nan 8.190 nan 0.000 0.455 4 E N 1.325 121.578 120.200 0.088 0.000 2.106 4 E HA -0.223 4.127 4.350 0.000 0.000 0.192 4 E C 2.144 178.777 176.600 0.055 0.000 0.984 4 E CA 1.376 57.813 56.400 0.062 0.000 0.806 4 E CB -0.497 29.226 29.700 0.037 0.000 0.750 4 E HN 0.494 nan 8.360 nan 0.000 0.458 5 R N -0.746 119.793 120.500 0.066 0.000 2.115 5 R HA -0.125 4.215 4.340 0.000 0.000 0.230 5 R C 2.209 178.550 176.300 0.070 0.000 1.111 5 R CA 1.418 57.550 56.100 0.053 0.000 0.976 5 R CB -0.591 29.742 30.300 0.055 0.000 0.870 5 R HN 0.313 nan 8.270 nan 0.000 0.445 6 Y N 1.400 121.701 120.300 0.002 0.000 2.145 6 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 6 Y C 2.029 177.930 175.900 0.002 0.000 1.145 6 Y CA 1.164 59.265 58.100 0.002 0.000 1.148 6 Y CB -0.363 38.099 38.460 0.003 0.000 0.981 6 Y HN -0.259 nan 8.280 nan 0.000 0.507 7 V N 0.874 120.684 119.914 -0.172 0.000 2.392 7 V HA -0.308 3.812 4.120 0.000 0.000 0.249 7 V C 2.040 178.010 176.094 -0.207 0.000 1.059 7 V CA 2.212 64.366 62.300 -0.243 0.000 1.051 7 V CB -0.729 31.059 31.823 -0.058 0.000 0.658 7 V HN 0.387 nan 8.190 nan 0.000 0.455 8 D N -0.212 120.117 120.400 -0.118 0.000 2.144 8 D HA -0.154 4.486 4.640 0.000 0.000 0.199 8 D C 2.238 178.472 176.300 -0.109 0.000 0.984 8 D CA 1.182 55.131 54.000 -0.086 0.000 0.834 8 D CB -0.135 40.640 40.800 -0.042 0.000 0.955 8 D HN 0.565 nan 8.370 nan 0.000 0.465 9 E N 0.119 120.233 120.200 -0.142 0.000 2.051 9 E HA -0.109 4.241 4.350 0.000 0.000 0.192 9 E C 2.295 178.791 176.600 -0.173 0.000 0.991 9 E CA 0.697 57.019 56.400 -0.129 0.000 0.799 9 E CB 0.138 29.778 29.700 -0.099 0.000 0.748 9 E HN 0.095 nan 8.360 nan 0.000 0.449 10 V N 1.459 121.190 119.914 -0.306 0.000 2.343 10 V HA -0.228 3.892 4.120 0.000 0.000 0.247 10 V C 2.195 178.199 176.094 -0.150 0.000 1.051 10 V CA 1.419 63.563 62.300 -0.260 0.000 1.036 10 V CB -0.389 31.201 31.823 -0.389 0.000 0.654 10 V HN 0.270 nan 8.190 nan 0.000 0.451 11 L N -0.246 120.894 121.223 -0.138 0.000 2.509 11 L HA 0.167 4.507 4.340 0.000 0.000 0.222 11 L C 0.520 177.350 176.870 -0.067 0.000 1.123 11 L CA 0.178 54.966 54.840 -0.087 0.000 0.856 11 L CB -0.396 41.617 42.059 -0.076 0.000 0.985 11 L HN 0.426 nan 8.230 nan 0.000 0.456 12 N N 1.582 120.239 118.700 -0.071 0.000 2.746 12 N HA -0.184 4.556 4.740 0.000 0.000 0.250 12 N C -0.103 175.382 175.510 -0.042 0.000 1.055 12 N CA 0.807 53.826 53.050 -0.051 0.000 0.699 12 N CB -1.365 37.097 38.487 -0.042 0.000 0.919 12 N HN 0.557 nan 8.380 nan 0.000 0.548 13 E N -0.699 119.475 120.200 -0.044 0.000 3.157 13 E HA 0.172 4.522 4.350 0.000 0.000 0.203 13 E C 1.054 177.637 176.600 -0.028 0.000 0.982 13 E CA -0.221 56.159 56.400 -0.034 0.000 1.217 13 E CB 0.629 30.308 29.700 -0.034 0.000 1.123 13 E HN 0.074 nan 8.360 nan 0.000 0.457 14 V N 0.361 120.259 119.914 -0.028 0.000 2.453 14 V HA -0.093 4.028 4.120 0.000 0.000 0.247 14 V C 0.875 176.959 176.094 -0.017 0.000 1.048 14 V CA 1.221 63.509 62.300 -0.021 0.000 1.049 14 V CB -0.108 31.703 31.823 -0.019 0.000 0.672 14 V HN 0.348 nan 8.190 nan 0.000 0.457 15 L N 0.615 121.827 121.223 -0.019 0.000 2.345 15 L HA 0.498 4.838 4.340 0.000 0.000 0.274 15 L C -0.889 175.970 176.870 -0.017 0.000 0.999 15 L CA -0.349 54.481 54.840 -0.017 0.000 0.849 15 L CB 1.586 43.633 42.059 -0.019 0.000 1.220 15 L HN -0.112 nan 8.230 nan 0.000 0.422 16 V N 3.042 122.948 119.914 -0.014 0.000 2.539 16 V HA 0.365 4.485 4.120 0.000 0.000 0.292 16 V C 0.446 176.532 176.094 -0.013 0.000 1.045 16 V CA -0.831 61.461 62.300 -0.014 0.000 0.945 16 V CB 2.086 33.902 31.823 -0.011 0.000 0.993 16 V HN 0.515 nan 8.190 nan 0.000 0.464 17 V N 2.998 122.903 119.914 -0.015 0.000 2.732 17 V HA 0.575 4.695 4.120 0.000 0.000 0.297 17 V C -2.091 173.998 176.094 -0.009 0.000 1.060 17 V CA -1.659 60.632 62.300 -0.014 0.000 1.038 17 V CB 0.644 32.456 31.823 -0.019 0.000 1.003 17 V HN 0.774 nan 8.190 nan 0.000 0.481 18 P HA 0.263 nan 4.420 nan 0.000 0.272 18 P C -0.649 176.654 177.300 0.006 0.000 1.240 18 P CA -0.221 62.883 63.100 0.007 0.000 0.791 18 P CB 0.322 32.028 31.700 0.009 0.000 0.978 19 N N 0.212 118.928 118.700 0.027 0.000 2.408 19 N HA 0.267 5.007 4.740 0.000 0.000 0.260 19 N C -0.188 175.345 175.510 0.039 0.000 1.242 19 N CA -0.230 52.837 53.050 0.028 0.000 0.959 19 N CB 0.183 38.738 38.487 0.113 0.000 1.201 19 N HN 0.248 nan 8.380 nan 0.000 0.511 20 I N 1.637 122.221 120.570 0.023 0.000 2.354 20 I HA 0.252 4.422 4.170 0.000 0.000 0.292 20 I C 0.110 176.306 176.117 0.131 0.000 0.989 20 I CA -0.528 60.795 61.300 0.038 0.000 1.188 20 I CB 0.399 38.394 38.000 -0.008 0.000 1.342 20 I HN 0.224 nan 8.210 nan 0.000 0.457 21 N N 5.062 123.833 118.700 0.118 0.000 2.489 21 N HA 0.187 4.928 4.740 0.000 0.000 0.284 21 N C -0.143 175.401 175.510 0.056 0.000 1.158 21 N CA -0.536 52.598 53.050 0.140 0.000 0.965 21 N CB 1.488 40.010 38.487 0.059 0.000 1.195 21 N HN 0.525 nan 8.380 nan 0.000 0.506 22 Q N 0.889 120.709 119.800 0.032 0.000 2.313 22 Q HA 0.139 4.479 4.340 0.000 0.000 0.266 22 Q C -0.333 175.514 176.000 -0.256 0.000 0.989 22 Q CA -0.136 55.617 55.803 -0.085 0.000 0.890 22 Q CB 0.496 29.194 28.738 -0.066 0.000 1.200 22 Q HN 0.732 nan 8.270 nan 0.000 0.396 23 S N 3.510 119.013 115.700 -0.328 0.000 2.739 23 S HA 0.630 5.100 4.470 0.000 0.000 0.306 23 S C -0.730 173.471 174.600 -0.666 0.000 1.115 23 S CA -0.836 57.132 58.200 -0.387 0.000 0.985 23 S CB 1.511 64.626 63.200 -0.142 0.000 1.133 23 S HN 0.712 nan 8.310 nan 0.000 0.541 24 H N -0.390 118.685 119.070 0.007 0.000 2.949 24 H HA 0.573 5.129 4.556 0.000 0.000 0.356 24 H C -2.750 172.581 175.328 0.004 0.000 1.212 24 H CA -1.606 54.445 56.048 0.005 0.000 1.136 24 H CB 0.980 30.744 29.762 0.002 0.000 1.869 24 H HN 0.525 nan 8.280 nan 0.000 0.556 25 P HA 0.060 nan 4.420 nan 0.000 0.269 25 P C -0.324 177.014 177.300 0.065 0.000 1.209 25 P CA -0.006 63.136 63.100 0.069 0.000 0.776 25 P CB 0.756 32.489 31.700 0.054 0.000 0.876 26 T N -2.075 112.504 114.554 0.041 0.000 2.903 26 T HA 0.598 4.948 4.350 0.000 0.000 0.299 26 T C -0.728 173.985 174.700 0.021 0.000 1.093 26 T CA -0.670 61.450 62.100 0.033 0.000 1.002 26 T CB 1.279 70.167 68.868 0.032 0.000 1.127 26 T HN 0.288 nan 8.240 nan 0.000 0.488 27 T N 1.953 116.517 114.554 0.016 0.000 3.103 27 T HA 0.655 5.006 4.350 0.000 0.000 0.352 27 T C -0.504 174.201 174.700 0.009 0.000 1.048 27 T CA -0.764 61.342 62.100 0.011 0.000 1.175 27 T CB 0.359 69.232 68.868 0.009 0.000 1.029 27 T HN 1.028 nan 8.240 nan 0.000 0.498 28 S N 1.355 117.061 115.700 0.009 0.000 2.627 28 S HA 0.522 4.992 4.470 0.000 0.000 0.283 28 S C 0.363 174.967 174.600 0.007 0.000 1.127 28 S CA -1.116 57.089 58.200 0.008 0.000 0.863 28 S CB 1.261 64.466 63.200 0.009 0.000 1.121 28 S HN 0.457 nan 8.310 nan 0.000 0.479 29 N N -0.036 118.667 118.700 0.006 0.000 2.370 29 N HA 0.336 5.076 4.740 0.000 0.000 0.198 29 N C -0.040 175.473 175.510 0.005 0.000 1.156 29 N CA 0.003 53.056 53.050 0.005 0.000 0.839 29 N CB 0.257 38.746 38.487 0.004 0.000 0.989 29 N HN 0.794 nan 8.380 nan 0.000 0.468 30 A N 0.301 123.124 122.820 0.006 0.000 2.273 30 A HA 0.768 5.088 4.320 0.000 0.000 0.320 30 A C -0.332 177.256 177.584 0.007 0.000 1.358 30 A CA -0.832 51.209 52.037 0.006 0.000 0.910 30 A CB 0.300 19.304 19.000 0.007 0.000 1.159 30 A HN 0.331 nan 8.150 nan 0.000 0.526 31 A N 4.727 127.551 122.820 0.007 0.000 2.412 31 A HA 0.654 4.974 4.320 0.000 0.000 0.334 31 A C -1.745 175.843 177.584 0.007 0.000 1.419 31 A CA -1.399 50.642 52.037 0.007 0.000 0.930 31 A CB 0.223 19.227 19.000 0.006 0.000 1.149 31 A HN 0.519 nan 8.150 nan 0.000 0.515 32 P HA -0.154 nan 4.420 nan 0.000 0.218 32 P C 1.692 178.996 177.300 0.006 0.000 1.148 32 P CA 1.682 64.786 63.100 0.006 0.000 0.822 32 P CB -0.055 31.648 31.700 0.006 0.000 0.784 33 V N -3.687 116.230 119.914 0.006 0.000 2.594 33 V HA -0.106 4.014 4.120 0.000 0.000 0.253 33 V C 1.035 177.132 176.094 0.006 0.000 1.069 33 V CA 1.053 63.356 62.300 0.005 0.000 1.082 33 V CB -1.401 30.424 31.823 0.003 0.000 0.680 33 V HN -0.049 nan 8.190 nan 0.000 0.469 34 L N 1.498 122.725 121.223 0.007 0.000 2.326 34 L HA 0.665 5.005 4.340 0.000 0.000 0.278 34 L C -0.153 176.724 176.870 0.011 0.000 1.092 34 L CA 0.210 55.054 54.840 0.008 0.000 0.810 34 L CB 1.126 43.190 42.059 0.007 0.000 1.153 34 L HN 0.343 nan 8.230 nan 0.000 0.439 35 D N 1.402 121.809 120.400 0.013 0.000 2.970 35 D HA 0.692 5.332 4.640 0.000 0.000 0.344 35 D C -1.785 174.525 176.300 0.018 0.000 1.365 35 D CA -0.343 53.668 54.000 0.018 0.000 0.910 35 D CB 1.693 42.507 40.800 0.023 0.000 1.445 35 D HN 0.485 nan 8.370 nan 0.000 0.532 36 A N -0.025 122.810 122.820 0.025 0.000 2.457 36 A HA 0.665 4.985 4.320 0.000 0.000 0.283 36 A C 0.254 177.848 177.584 0.016 0.000 1.166 36 A CA 0.222 52.270 52.037 0.018 0.000 0.740 36 A CB 1.003 20.015 19.000 0.020 0.000 1.181 36 A HN 0.613 nan 8.150 nan 0.000 0.446 37 A N 1.810 124.632 122.820 0.005 0.000 2.121 37 A HA -0.008 4.312 4.320 0.000 0.000 0.218 37 A C 1.485 179.052 177.584 -0.028 0.000 1.154 37 A CA 1.829 53.862 52.037 -0.006 0.000 0.679 37 A CB -0.263 18.732 19.000 -0.008 0.000 0.795 37 A HN 0.806 nan 8.150 nan 0.000 0.458 38 E N -0.174 120.012 120.200 -0.023 0.000 2.160 38 E HA -0.161 4.189 4.350 0.000 0.000 0.195 38 E C 2.163 178.724 176.600 -0.065 0.000 0.991 38 E CA 1.768 58.147 56.400 -0.034 0.000 0.810 38 E CB -0.620 29.069 29.700 -0.018 0.000 0.742 38 E HN 0.831 nan 8.360 nan 0.000 0.466 39 T N -3.175 111.339 114.554 -0.066 0.000 2.929 39 T HA -0.059 4.291 4.350 0.000 0.000 0.271 39 T C 1.779 176.239 174.700 -0.401 0.000 1.085 39 T CA 0.982 63.000 62.100 -0.136 0.000 1.125 39 T CB -0.305 68.572 68.868 0.015 0.000 0.874 39 T HN 0.343 nan 8.240 nan 0.000 0.494 40 G N 0.906 109.530 108.800 -0.293 0.000 2.175 40 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 40 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 40 G C -0.082 174.626 174.900 -0.320 0.000 0.982 40 G CA 0.128 45.044 45.100 -0.307 0.000 0.641 40 G HN 0.766 nan 8.290 nan 0.000 0.527 41 H N 0.444 119.517 119.070 0.004 0.000 2.499 41 H HA 0.591 5.147 4.556 0.000 0.000 0.340 41 H C 0.028 175.357 175.328 0.001 0.000 1.148 41 H CA 0.171 56.221 56.048 0.004 0.000 1.215 41 H CB 1.285 31.050 29.762 0.005 0.000 1.529 41 H HN 0.100 nan 8.280 nan 0.000 0.510 42 T N 2.224 116.855 114.554 0.129 0.000 2.856 42 T HA 0.012 4.362 4.350 0.000 0.000 0.292 42 T C 0.846 175.580 174.700 0.056 0.000 0.980 42 T CA -0.695 61.444 62.100 0.064 0.000 1.091 42 T CB 0.502 69.394 68.868 0.040 0.000 0.936 42 T HN 0.388 nan 8.240 nan 0.000 0.503 43 N N 3.146 121.868 118.700 0.038 0.000 2.452 43 N HA -0.022 4.718 4.740 0.000 0.000 0.266 43 N C 0.955 176.475 175.510 0.016 0.000 1.209 43 N CA -0.287 52.779 53.050 0.027 0.000 0.929 43 N CB 0.600 39.099 38.487 0.020 0.000 1.063 43 N HN 0.536 nan 8.380 nan 0.000 0.472 44 K N 3.890 124.297 120.400 0.011 0.000 2.665 44 K HA 0.066 4.386 4.320 0.000 0.000 0.214 44 K C 0.656 177.258 176.600 0.002 0.000 1.032 44 K CA -0.367 55.923 56.287 0.005 0.000 1.198 44 K CB -0.508 31.992 32.500 -0.001 0.000 0.941 44 K HN 0.531 nan 8.250 nan 0.000 0.491 45 I N 2.191 122.763 120.570 0.003 0.000 2.692 45 I HA -0.115 4.055 4.170 0.000 0.000 0.284 45 I C -0.121 175.995 176.117 -0.001 0.000 1.159 45 I CA 0.290 61.592 61.300 0.002 0.000 1.423 45 I CB 0.561 38.562 38.000 0.002 0.000 1.380 45 I HN 0.207 nan 8.210 nan 0.000 0.580 46 Q N 8.279 128.078 119.800 -0.001 0.000 2.378 46 Q HA 0.403 4.743 4.340 0.000 0.000 0.276 46 Q C -1.891 174.106 176.000 -0.005 0.000 1.083 46 Q CA -1.833 53.968 55.803 -0.003 0.000 0.856 46 Q CB 0.897 29.634 28.738 -0.002 0.000 1.383 46 Q HN 0.425 nan 8.270 nan 0.000 0.458 47 P HA -0.195 nan 4.420 nan 0.000 0.217 47 P C 0.248 177.540 177.300 -0.012 0.000 1.148 47 P CA 1.482 64.575 63.100 -0.010 0.000 0.828 47 P CB 0.450 32.142 31.700 -0.013 0.000 0.783 48 E N -0.300 119.893 120.200 -0.012 0.000 2.338 48 E HA -0.126 4.224 4.350 0.000 0.000 0.197 48 E C 1.597 178.188 176.600 -0.014 0.000 1.007 48 E CA 0.893 57.282 56.400 -0.018 0.000 0.849 48 E CB -0.504 29.187 29.700 -0.015 0.000 0.774 48 E HN 0.363 nan 8.360 nan 0.000 0.506 49 D N -0.771 119.625 120.400 -0.007 0.000 2.305 49 D HA -0.044 4.596 4.640 0.000 0.000 0.206 49 D C 1.771 178.070 176.300 -0.001 0.000 0.974 49 D CA 1.506 55.505 54.000 -0.002 0.000 0.871 49 D CB 0.205 41.006 40.800 0.001 0.000 0.947 49 D HN 0.320 nan 8.370 nan 0.000 0.516 50 T N -1.577 112.974 114.554 -0.004 0.000 2.990 50 T HA 0.226 4.576 4.350 0.000 0.000 0.249 50 T C 1.103 175.800 174.700 -0.005 0.000 1.039 50 T CA -0.247 61.851 62.100 -0.003 0.000 1.036 50 T CB 0.206 69.072 68.868 -0.004 0.000 0.994 50 T HN 0.198 nan 8.240 nan 0.000 0.489 51 I N -2.256 118.308 120.570 -0.010 0.000 3.264 51 I HA 0.647 4.817 4.170 0.000 0.000 0.315 51 I C -1.384 174.719 176.117 -0.022 0.000 1.154 51 I CA -1.498 59.795 61.300 -0.012 0.000 0.962 51 I CB 2.151 40.144 38.000 -0.013 0.000 1.265 51 I HN -0.255 nan 8.210 nan 0.000 0.463 52 E N 2.769 122.955 120.200 -0.023 0.000 1.996 52 E HA 0.248 4.598 4.350 0.000 0.000 0.280 52 E C -0.528 176.043 176.600 -0.049 0.000 1.092 52 E CA -0.411 55.962 56.400 -0.044 0.000 0.862 52 E CB 0.832 30.516 29.700 -0.027 0.000 1.066 52 E HN 0.711 nan 8.360 nan 0.000 0.396 53 T N 0.900 115.417 114.554 -0.062 0.000 2.881 53 T HA 0.474 4.824 4.350 0.000 0.000 0.278 53 T C 0.401 175.073 174.700 -0.047 0.000 0.982 53 T CA -1.010 61.063 62.100 -0.045 0.000 0.989 53 T CB 1.295 70.143 68.868 -0.033 0.000 1.058 53 T HN 0.452 nan 8.240 nan 0.000 0.529 54 R N -0.346 120.144 120.500 -0.016 0.000 2.797 54 R HA 0.556 4.896 4.340 0.000 0.000 0.251 54 R C -1.069 175.271 176.300 0.067 0.000 1.107 54 R CA -1.120 54.989 56.100 0.015 0.000 1.084 54 R CB 0.429 30.735 30.300 0.008 0.000 1.205 54 R HN 0.635 nan 8.270 nan 0.000 0.515 55 Y N 1.050 121.329 120.300 -0.035 0.000 2.336 55 Y HA 0.423 4.973 4.550 0.000 0.000 0.335 55 Y C -1.261 174.627 175.900 -0.020 0.000 1.046 55 Y CA -0.638 57.446 58.100 -0.026 0.000 1.198 55 Y CB 1.008 39.458 38.460 -0.017 0.000 1.182 55 Y HN 0.322 nan 8.280 nan 0.000 0.502 56 V N 6.767 126.382 119.914 -0.499 0.000 2.638 56 V HA 0.281 4.402 4.120 0.000 0.000 0.306 56 V C -0.909 174.843 176.094 -0.569 0.000 1.052 56 V CA -1.102 60.906 62.300 -0.487 0.000 0.885 56 V CB 1.889 33.587 31.823 -0.210 0.000 0.999 56 V HN 0.670 nan 8.190 nan 0.000 0.424 57 Q N 2.204 121.686 119.800 -0.529 0.000 2.337 57 Q HA 0.396 4.736 4.340 0.000 0.000 0.255 57 Q C -0.131 175.774 176.000 -0.158 0.000 0.997 57 Q CA -0.181 55.436 55.803 -0.310 0.000 0.925 57 Q CB 1.309 29.914 28.738 -0.221 0.000 1.212 57 Q HN 0.732 nan 8.270 nan 0.000 0.436 58 S N 1.275 116.914 115.700 -0.101 0.000 2.549 58 S HA 0.120 4.590 4.470 0.000 0.000 0.279 58 S C 0.449 175.021 174.600 -0.048 0.000 1.321 58 S CA -0.277 57.884 58.200 -0.065 0.000 1.054 58 S CB 0.777 63.951 63.200 -0.044 0.000 0.899 58 S HN 0.547 nan 8.310 nan 0.000 0.497 59 S N 2.073 117.746 115.700 -0.045 0.000 2.846 59 S HA 0.162 4.632 4.470 0.000 0.000 0.249 59 S C -0.192 174.390 174.600 -0.031 0.000 1.028 59 S CA -0.446 57.733 58.200 -0.035 0.000 1.043 59 S CB 0.393 63.571 63.200 -0.037 0.000 0.990 59 S HN 0.612 nan 8.310 nan 0.000 0.564 60 Q N 1.978 121.760 119.800 -0.031 0.000 2.227 60 Q HA 0.595 4.935 4.340 0.000 0.000 0.245 60 Q C 0.188 176.173 176.000 -0.025 0.000 0.926 60 Q CA -0.283 55.503 55.803 -0.028 0.000 0.895 60 Q CB 0.937 29.659 28.738 -0.028 0.000 1.230 60 Q HN 0.329 nan 8.270 nan 0.000 0.450 61 T N -2.161 112.379 114.554 -0.025 0.000 2.906 61 T HA 0.556 4.906 4.350 0.000 0.000 0.295 61 T C 0.113 174.799 174.700 -0.024 0.000 1.061 61 T CA -0.904 61.182 62.100 -0.024 0.000 1.000 61 T CB 0.639 69.492 68.868 -0.025 0.000 1.103 61 T HN 0.504 nan 8.240 nan 0.000 0.486 62 L N 0.794 122.003 121.223 -0.024 0.000 2.667 62 L HA 0.232 4.572 4.340 0.000 0.000 0.232 62 L C 1.119 177.975 176.870 -0.024 0.000 1.138 62 L CA -0.130 54.695 54.840 -0.025 0.000 0.921 62 L CB -0.381 41.662 42.059 -0.027 0.000 1.180 62 L HN 0.634 nan 8.230 nan 0.000 0.487 63 D N 0.957 121.344 120.400 -0.022 0.000 2.116 63 D HA -0.279 4.361 4.640 0.000 0.000 0.193 63 D C 1.911 178.202 176.300 -0.014 0.000 0.998 63 D CA 1.411 55.399 54.000 -0.020 0.000 0.836 63 D CB 0.095 40.882 40.800 -0.022 0.000 0.951 63 D HN 0.333 nan 8.370 nan 0.000 0.449 64 E N -0.629 119.564 120.200 -0.011 0.000 2.338 64 E HA -0.075 4.275 4.350 0.000 0.000 0.197 64 E C 1.436 178.042 176.600 0.011 0.000 1.007 64 E CA 0.432 56.832 56.400 0.000 0.000 0.849 64 E CB 0.014 29.714 29.700 -0.000 0.000 0.774 64 E HN 0.282 nan 8.360 nan 0.000 0.506 65 M N 0.750 120.343 119.600 -0.010 0.000 2.495 65 M HA 0.042 4.523 4.480 0.000 0.000 0.237 65 M C 0.567 176.847 176.300 -0.033 0.000 1.131 65 M CA -0.190 55.092 55.300 -0.031 0.000 1.032 65 M CB 0.462 33.030 32.600 -0.054 0.000 1.513 65 M HN -0.023 nan 8.290 nan 0.000 0.488 66 S N -0.587 115.105 115.700 -0.013 0.000 2.584 66 S HA 0.146 4.616 4.470 0.000 0.000 0.270 66 S C 1.229 175.833 174.600 0.006 0.000 1.346 66 S CA -0.886 57.303 58.200 -0.019 0.000 1.018 66 S CB 1.315 64.502 63.200 -0.021 0.000 0.899 66 S HN 0.088 nan 8.310 nan 0.000 0.542 67 V N 1.364 121.259 119.914 -0.032 0.000 2.407 67 V HA -0.139 3.981 4.120 0.000 0.000 0.248 67 V C 2.799 178.875 176.094 -0.031 0.000 1.055 67 V CA 2.395 64.672 62.300 -0.038 0.000 1.049 67 V CB -1.273 30.422 31.823 -0.212 0.000 0.662 67 V HN 1.022 nan 8.190 nan 0.000 0.455 68 E N 0.290 120.461 120.200 -0.049 0.000 2.077 68 E HA -0.215 4.135 4.350 0.000 0.000 0.193 68 E C 2.426 179.003 176.600 -0.038 0.000 0.989 68 E CA 1.767 58.136 56.400 -0.050 0.000 0.800 68 E CB -0.440 29.240 29.700 -0.032 0.000 0.746 68 E HN 0.491 nan 8.360 nan 0.000 0.452 69 S N -1.278 114.422 115.700 -0.001 0.000 2.355 69 S HA -0.121 4.349 4.470 0.000 0.000 0.222 69 S C 1.779 176.407 174.600 0.046 0.000 1.031 69 S CA 0.995 59.203 58.200 0.013 0.000 0.993 69 S CB -0.618 62.598 63.200 0.028 0.000 0.859 69 S HN 0.432 nan 8.310 nan 0.000 0.453 70 F N 2.082 121.980 119.950 -0.087 0.000 2.095 70 F HA 0.057 4.584 4.527 0.000 0.000 0.298 70 F C 1.691 177.399 175.800 -0.154 0.000 1.104 70 F CA 1.580 59.527 58.000 -0.088 0.000 1.232 70 F CB -0.298 38.677 39.000 -0.042 0.000 0.987 70 F HN 0.214 nan 8.300 nan 0.000 0.475 71 L N -0.938 120.142 121.223 -0.238 0.000 2.585 71 L HA 0.212 4.552 4.340 0.000 0.000 0.226 71 L C 1.855 178.536 176.870 -0.314 0.000 1.113 71 L CA 0.510 55.054 54.840 -0.494 0.000 0.876 71 L CB -0.691 41.002 42.059 -0.609 0.000 1.072 71 L HN 0.192 nan 8.230 nan 0.000 0.468 72 G N 0.992 109.676 108.800 -0.193 0.000 3.474 72 G HA2 0.199 4.159 3.960 0.000 0.000 0.269 72 G HA3 0.199 4.159 3.960 0.000 0.000 0.269 72 G C 0.250 175.073 174.900 -0.128 0.000 1.339 72 G CA -0.249 44.762 45.100 -0.149 0.000 1.258 72 G HN 0.189 nan 8.290 nan 0.000 0.560 73 R N 0.000 120.416 120.500 -0.140 0.000 2.513 73 R HA 0.372 4.712 4.340 0.000 0.000 0.301 73 R C -0.422 175.833 176.300 -0.075 0.000 0.968 73 R CA -0.473 55.563 56.100 -0.105 0.000 0.872 73 R CB 1.765 32.000 30.300 -0.108 0.000 1.177 73 R HN 0.106 nan 8.270 nan 0.000 0.444 74 S N 1.171 116.835 115.700 -0.060 0.000 2.498 74 S HA 0.334 4.804 4.470 0.000 0.000 0.281 74 S C 0.006 174.655 174.600 0.082 0.000 1.265 74 S CA -0.041 58.156 58.200 -0.004 0.000 1.071 74 S CB 0.584 63.761 63.200 -0.039 0.000 0.894 74 S HN 0.699 nan 8.310 nan 0.000 0.491 75 G N 1.706 110.588 108.800 0.136 0.000 2.519 75 G HA2 0.444 4.404 3.960 0.000 0.000 0.307 75 G HA3 0.444 4.404 3.960 0.000 0.000 0.307 75 G C -0.659 174.271 174.900 0.050 0.000 1.266 75 G CA -0.584 44.596 45.100 0.133 0.000 0.970 75 G HN 0.799 nan 8.290 nan 0.000 0.481 76 C N 2.271 121.486 119.300 -0.140 0.000 2.648 76 C HA 0.412 4.872 4.460 0.000 0.000 0.419 76 C C 1.739 176.538 174.990 -0.319 0.000 1.352 76 C CA -0.131 58.525 59.018 -0.604 0.000 1.816 76 C CB -1.454 25.914 27.740 -0.621 0.000 2.598 76 C HN 0.626 nan 8.230 nan 0.000 0.598 77 I N 1.379 121.756 120.570 -0.322 0.000 4.403 77 I HA 0.453 4.623 4.170 0.000 0.000 0.331 77 I C 0.035 176.031 176.117 -0.202 0.000 1.327 77 I CA 0.075 61.274 61.300 -0.168 0.000 1.175 77 I CB -0.211 37.756 38.000 -0.054 0.000 1.165 77 I HN 0.751 nan 8.210 nan 0.000 0.413 78 H N 1.080 119.837 119.070 -0.521 0.000 3.094 78 H HA 0.454 5.010 4.556 0.000 0.000 0.335 78 H C -1.791 173.194 175.328 -0.572 0.000 1.254 78 H CA -0.562 55.055 56.048 -0.718 0.000 1.240 78 H CB 1.791 30.680 29.762 -1.455 0.000 1.936 78 H HN 0.174 nan 8.280 nan 0.000 0.536 79 E N 2.828 122.308 120.200 -1.200 0.000 2.331 79 E HA 0.264 4.614 4.350 0.000 0.000 0.243 79 E C -1.019 175.024 176.600 -0.929 0.000 0.925 79 E CA -0.686 55.238 56.400 -0.793 0.000 0.760 79 E CB 1.800 31.218 29.700 -0.470 0.000 1.254 79 E HN 0.371 nan 8.360 nan 0.000 0.419 80 S N 2.225 117.542 115.700 -0.639 0.000 2.523 80 S HA 0.313 4.783 4.470 0.000 0.000 0.275 80 S C -0.265 174.256 174.600 -0.132 0.000 1.281 80 S CA -0.466 57.586 58.200 -0.247 0.000 1.050 80 S CB 0.531 63.773 63.200 0.070 0.000 0.937 80 S HN 0.261 nan 8.310 nan 0.000 0.492 81 V N 6.978 126.839 119.914 -0.088 0.000 2.487 81 V HA 0.478 4.598 4.120 0.000 0.000 0.298 81 V C -0.488 175.591 176.094 -0.025 0.000 1.028 81 V CA -0.624 61.643 62.300 -0.056 0.000 0.860 81 V CB 1.500 33.279 31.823 -0.073 0.000 0.991 81 V HN 0.782 nan 8.190 nan 0.000 0.427 82 L N 4.139 125.356 121.223 -0.010 0.000 2.366 82 L HA 0.517 4.857 4.340 0.000 0.000 0.266 82 L C -0.933 175.932 176.870 -0.008 0.000 1.010 82 L CA -0.248 54.581 54.840 -0.018 0.000 0.879 82 L CB 1.543 43.596 42.059 -0.009 0.000 1.228 82 L HN 0.572 nan 8.230 nan 0.000 0.439 83 D N 4.217 124.608 120.400 -0.015 0.000 2.427 83 D HA 0.253 4.893 4.640 0.000 0.000 0.226 83 D C -0.132 176.175 176.300 0.011 0.000 1.076 83 D CA -0.429 53.573 54.000 0.004 0.000 0.849 83 D CB 1.119 41.918 40.800 -0.002 0.000 1.052 83 D HN 0.120 nan 8.370 nan 0.000 0.515 84 I N 5.492 126.087 120.570 0.042 0.000 2.406 84 I HA 0.008 4.178 4.170 0.000 0.000 0.293 84 I C 1.286 177.449 176.117 0.076 0.000 1.101 84 I CA 0.056 61.402 61.300 0.077 0.000 1.334 84 I CB 0.475 38.579 38.000 0.173 0.000 1.421 84 I HN 0.271 nan 8.210 nan 0.000 0.513 85 V N 5.783 125.732 119.914 0.058 0.000 2.635 85 V HA -0.002 4.118 4.120 0.000 0.000 0.233 85 V C 1.217 177.347 176.094 0.061 0.000 1.097 85 V CA 1.209 63.539 62.300 0.051 0.000 1.134 85 V CB -0.176 31.666 31.823 0.031 0.000 0.841 85 V HN 0.794 nan 8.190 nan 0.000 0.496 86 D N -2.426 118.011 120.400 0.061 0.000 2.510 86 D HA 0.105 4.745 4.640 0.000 0.000 0.234 86 D C 0.219 176.566 176.300 0.079 0.000 1.178 86 D CA -0.012 54.026 54.000 0.064 0.000 0.816 86 D CB 0.008 40.836 40.800 0.046 0.000 1.143 86 D HN 0.334 nan 8.370 nan 0.000 0.526 87 N N 0.164 118.917 118.700 0.089 0.000 2.577 87 N HA 0.070 4.810 4.740 0.000 0.000 0.275 87 N C -0.680 174.913 175.510 0.137 0.000 1.091 87 N CA -0.471 52.644 53.050 0.108 0.000 0.843 87 N CB 0.717 39.251 38.487 0.080 0.000 1.295 87 N HN -0.103 nan 8.380 nan 0.000 0.530 88 Y N 4.151 124.482 120.300 0.053 0.000 2.128 88 Y HA -0.144 4.406 4.550 0.000 0.000 0.284 88 Y C 1.589 177.546 175.900 0.094 0.000 1.154 88 Y CA 1.910 60.046 58.100 0.060 0.000 1.149 88 Y CB 0.081 38.566 38.460 0.041 0.000 0.976 88 Y HN 0.536 nan 8.280 nan 0.000 0.505 89 N N 0.434 119.244 118.700 0.183 0.000 2.137 89 N HA -0.180 4.560 4.740 0.000 0.000 0.190 89 N C 1.261 176.895 175.510 0.206 0.000 1.017 89 N CA 1.821 54.959 53.050 0.147 0.000 0.859 89 N CB -0.451 38.127 38.487 0.151 0.000 1.002 89 N HN 0.469 nan 8.380 nan 0.000 0.428 90 D N 0.193 120.689 120.400 0.161 0.000 2.216 90 D HA -0.006 4.634 4.640 0.000 0.000 0.208 90 D C 1.435 177.731 176.300 -0.006 0.000 0.960 90 D CA 0.653 54.748 54.000 0.158 0.000 0.861 90 D CB -0.136 40.715 40.800 0.084 0.000 0.985 90 D HN 0.320 nan 8.370 nan 0.000 0.493 91 Q N 0.065 119.839 119.800 -0.042 0.000 2.403 91 Q HA 0.059 4.400 4.340 0.000 0.000 0.203 91 Q C 1.478 177.377 176.000 -0.169 0.000 0.932 91 Q CA 0.207 55.943 55.803 -0.110 0.000 0.945 91 Q CB 0.401 29.105 28.738 -0.057 0.000 1.045 91 Q HN 0.137 nan 8.270 nan 0.000 0.511 92 S N -0.171 115.400 115.700 -0.214 0.000 2.593 92 S HA 0.138 4.609 4.470 0.000 0.000 0.217 92 S C 0.121 174.712 174.600 -0.015 0.000 0.966 92 S CA -0.489 57.529 58.200 -0.304 0.000 0.914 92 S CB -0.221 62.484 63.200 -0.825 0.000 0.776 92 S HN 0.344 nan 8.310 nan 0.000 0.523 93 F N -1.333 118.545 119.950 -0.121 0.000 2.645 93 F HA 0.877 5.404 4.527 0.000 0.000 0.310 93 F C -0.755 175.092 175.800 0.078 0.000 1.102 93 F CA -0.771 57.224 58.000 -0.009 0.000 0.952 93 F CB 1.390 40.441 39.000 0.084 0.000 1.326 93 F HN -0.052 nan 8.300 nan 0.000 0.456 94 T N 0.555 115.137 114.554 0.046 0.000 2.739 94 T HA 0.632 4.982 4.350 0.000 0.000 0.303 94 T C -2.077 172.725 174.700 0.169 0.000 1.389 94 T CA -0.738 61.338 62.100 -0.041 0.000 1.001 94 T CB 1.740 70.600 68.868 -0.015 0.000 1.436 94 T HN 1.156 nan 8.240 nan 0.000 0.500 95 K N 0.256 120.736 120.400 0.134 0.000 2.512 95 K HA 0.746 5.066 4.320 0.000 0.000 0.263 95 K C -2.110 174.629 176.600 0.231 0.000 0.966 95 K CA -1.072 55.320 56.287 0.174 0.000 0.851 95 K CB 2.146 34.706 32.500 0.101 0.000 1.395 95 K HN 0.557 nan 8.250 nan 0.000 0.440 96 W N 2.265 123.546 121.300 -0.031 0.000 3.211 96 W HA 0.357 5.017 4.660 0.000 0.000 0.335 96 W C -1.641 174.810 176.519 -0.114 0.000 1.113 96 W CA -0.733 56.540 57.345 -0.121 0.000 1.235 96 W CB 1.548 30.796 29.460 -0.353 0.000 1.365 96 W HN 0.679 nan 8.180 nan 0.000 0.476 97 N N 6.386 124.738 118.700 -0.580 0.000 2.399 97 N HA 0.159 4.899 4.740 0.000 0.000 0.259 97 N C 0.043 174.779 175.510 -1.290 0.000 1.160 97 N CA 0.048 52.715 53.050 -0.638 0.000 0.946 97 N CB 0.419 38.697 38.487 -0.348 0.000 1.156 97 N HN 0.533 nan 8.380 nan 0.000 0.489 98 I N 3.251 123.100 120.570 -1.203 0.000 2.775 98 I HA -0.132 4.038 4.170 0.000 0.000 0.290 98 I C 0.466 176.073 176.117 -0.850 0.000 1.203 98 I CA 0.356 60.799 61.300 -1.428 0.000 1.433 98 I CB -0.015 37.612 38.000 -0.622 0.000 1.354 98 I HN 0.659 nan 8.210 nan 0.000 0.579 99 N N 4.605 122.879 118.700 -0.710 0.000 3.322 99 N HA 0.308 5.048 4.740 0.000 0.000 0.233 99 N C -1.017 174.391 175.510 -0.171 0.000 1.399 99 N CA -0.897 51.954 53.050 -0.332 0.000 0.894 99 N CB 0.834 39.153 38.487 -0.280 0.000 1.440 99 N HN 0.420 nan 8.380 nan 0.000 0.503 100 L N 0.276 121.332 121.223 -0.277 0.000 2.965 100 L HA 0.301 4.641 4.340 0.000 0.000 0.254 100 L C 0.783 177.487 176.870 -0.276 0.000 1.220 100 L CA -0.150 54.519 54.840 -0.285 0.000 1.023 100 L CB 0.019 41.786 42.059 -0.486 0.000 1.355 100 L HN 0.618 nan 8.230 nan 0.000 0.545 101 Q N -0.198 119.429 119.800 -0.289 0.000 2.384 101 Q HA 0.032 4.373 4.340 0.000 0.000 0.207 101 Q C 1.064 176.915 176.000 -0.249 0.000 0.904 101 Q CA 0.416 56.007 55.803 -0.354 0.000 0.933 101 Q CB 0.740 29.175 28.738 -0.505 0.000 1.077 101 Q HN 0.579 nan 8.270 nan 0.000 0.522 102 E N -0.111 120.023 120.200 -0.109 0.000 2.299 102 E HA 0.045 4.395 4.350 0.000 0.000 0.193 102 E C 0.161 176.721 176.600 -0.066 0.000 0.998 102 E CA 0.427 56.801 56.400 -0.043 0.000 0.851 102 E CB 0.405 30.153 29.700 0.079 0.000 0.795 102 E HN 0.134 nan 8.360 nan 0.000 0.492 103 M N 0.092 119.640 119.600 -0.087 0.000 2.072 103 M HA 0.319 4.799 4.480 0.000 0.000 0.331 103 M C 0.616 176.887 176.300 -0.048 0.000 1.004 103 M CA -0.457 54.803 55.300 -0.068 0.000 0.952 103 M CB 1.059 33.609 32.600 -0.082 0.000 1.511 103 M HN -0.063 nan 8.290 nan 0.000 0.422 104 A N 2.857 125.690 122.820 0.021 0.000 1.948 104 A HA -0.229 4.091 4.320 0.000 0.000 0.220 104 A C 1.996 179.665 177.584 0.142 0.000 1.177 104 A CA 2.043 54.173 52.037 0.156 0.000 0.636 104 A CB -0.453 18.698 19.000 0.252 0.000 0.815 104 A HN 0.873 nan 8.150 nan 0.000 0.449 105 Q N -0.708 119.132 119.800 0.066 0.000 2.014 105 Q HA -0.151 4.189 4.340 0.000 0.000 0.207 105 Q C 1.976 178.001 176.000 0.041 0.000 0.993 105 Q CA 2.156 57.986 55.803 0.045 0.000 0.850 105 Q CB -0.218 28.527 28.738 0.012 0.000 0.916 105 Q HN 0.710 nan 8.270 nan 0.000 0.417 106 I N -0.399 120.196 120.570 0.041 0.000 2.584 106 I HA -0.175 3.995 4.170 0.000 0.000 0.255 106 I C 2.540 178.771 176.117 0.190 0.000 1.145 106 I CA 0.439 61.795 61.300 0.093 0.000 1.462 106 I CB -0.125 37.951 38.000 0.128 0.000 1.102 106 I HN 0.241 nan 8.210 nan 0.000 0.433 107 R N 1.071 121.619 120.500 0.081 0.000 2.083 107 R HA -0.257 4.083 4.340 0.000 0.000 0.237 107 R C 2.431 178.826 176.300 0.158 0.000 1.137 107 R CA 1.845 57.954 56.100 0.015 0.000 0.951 107 R CB -0.293 29.836 30.300 -0.285 0.000 0.851 107 R HN 0.205 nan 8.270 nan 0.000 0.434 108 R N 0.505 121.151 120.500 0.243 0.000 2.120 108 R HA -0.109 4.231 4.340 0.000 0.000 0.234 108 R C 1.927 178.354 176.300 0.212 0.000 1.123 108 R CA 1.674 57.961 56.100 0.311 0.000 0.975 108 R CB 0.066 30.528 30.300 0.271 0.000 0.866 108 R HN 0.224 nan 8.270 nan 0.000 0.446 109 K N -0.616 119.855 120.400 0.117 0.000 2.031 109 K HA -0.111 4.209 4.320 0.000 0.000 0.205 109 K C 1.940 178.610 176.600 0.116 0.000 1.049 109 K CA 1.377 57.666 56.287 0.003 0.000 0.939 109 K CB -0.179 32.043 32.500 -0.462 0.000 0.717 109 K HN 0.138 nan 8.250 nan 0.000 0.438 110 F N 2.051 122.087 119.950 0.144 0.000 2.186 110 F HA -0.097 4.430 4.527 0.000 0.000 0.299 110 F C 1.842 177.846 175.800 0.340 0.000 1.090 110 F CA 1.191 59.346 58.000 0.259 0.000 1.307 110 F CB -0.113 38.963 39.000 0.127 0.000 1.019 110 F HN 0.045 nan 8.300 nan 0.000 0.489 111 E N -0.284 120.168 120.200 0.419 0.000 2.526 111 E HA -0.089 4.261 4.350 0.000 0.000 0.198 111 E C 1.533 178.359 176.600 0.377 0.000 1.091 111 E CA 0.162 56.823 56.400 0.436 0.000 0.880 111 E CB -0.306 29.626 29.700 0.387 0.000 0.873 111 E HN 0.498 nan 8.360 nan 0.000 0.527 112 M N 0.045 119.715 119.600 0.116 0.000 2.494 112 M HA 0.135 4.615 4.480 0.000 0.000 0.232 112 M C -0.609 175.317 176.300 -0.622 0.000 1.137 112 M CA 0.472 55.605 55.300 -0.278 0.000 1.012 112 M CB 0.386 32.719 32.600 -0.445 0.000 1.567 112 M HN -0.049 nan 8.290 nan 0.000 0.486 113 F N -2.227 117.887 119.950 0.274 0.000 2.588 113 F HA 0.318 4.845 4.527 0.000 0.000 0.314 113 F C 1.165 177.146 175.800 0.302 0.000 1.069 113 F CA -0.894 57.254 58.000 0.248 0.000 0.931 113 F CB 1.191 40.352 39.000 0.269 0.000 1.260 113 F HN -0.303 nan 8.300 nan 0.000 0.465 114 T N -0.374 114.388 114.554 0.346 0.000 2.894 114 T HA 0.011 4.361 4.350 0.000 0.000 0.258 114 T C -0.597 174.088 174.700 -0.025 0.000 1.043 114 T CA 1.345 63.496 62.100 0.085 0.000 1.141 114 T CB -0.160 68.520 68.868 -0.314 0.000 0.873 114 T HN 0.311 nan 8.240 nan 0.000 0.449 115 Y N -0.107 120.495 120.300 0.503 0.000 2.512 115 Y HA 0.705 5.255 4.550 0.000 0.000 0.348 115 Y C -0.266 175.999 175.900 0.608 0.000 0.990 115 Y CA -1.932 56.429 58.100 0.435 0.000 1.033 115 Y CB 1.690 40.276 38.460 0.210 0.000 1.259 115 Y HN 0.049 nan 8.280 nan 0.000 0.461 116 A N 2.663 125.920 122.820 0.728 0.000 2.520 116 A HA 0.846 5.166 4.320 0.000 0.000 0.298 116 A C -1.467 176.444 177.584 0.546 0.000 1.051 116 A CA -0.900 51.549 52.037 0.686 0.000 0.690 116 A CB 1.963 21.442 19.000 0.798 0.000 1.281 116 A HN 0.786 nan 8.150 nan 0.000 0.402 117 R N 1.445 122.174 120.500 0.382 0.000 2.513 117 R HA 0.791 5.131 4.340 0.000 0.000 0.301 117 R C -1.607 174.738 176.300 0.075 0.000 0.968 117 R CA -0.449 55.550 56.100 -0.168 0.000 0.872 117 R CB 0.999 31.108 30.300 -0.319 0.000 1.177 117 R HN 1.106 nan 8.270 nan 0.000 0.444 118 F N -0.362 119.653 119.950 0.110 0.000 2.770 118 F HA 0.439 4.967 4.527 0.000 0.000 0.313 118 F C -1.645 174.349 175.800 0.323 0.000 1.154 118 F CA -1.378 56.748 58.000 0.209 0.000 0.923 118 F CB 0.815 39.978 39.000 0.272 0.000 1.301 118 F HN 0.237 nan 8.300 nan 0.000 0.449 119 D N 0.875 121.567 120.400 0.487 0.000 2.277 119 D HA 0.583 5.224 4.640 0.000 0.000 0.250 119 D C -0.895 175.644 176.300 0.397 0.000 1.032 119 D CA -0.257 53.974 54.000 0.385 0.000 0.947 119 D CB 2.027 43.036 40.800 0.348 0.000 1.159 119 D HN 0.580 nan 8.370 nan 0.000 0.460 120 S N 0.207 116.078 115.700 0.286 0.000 2.503 120 S HA 0.314 4.784 4.470 0.000 0.000 0.301 120 S C -0.357 174.211 174.600 -0.052 0.000 1.087 120 S CA -0.833 57.448 58.200 0.135 0.000 1.042 120 S CB 2.086 65.481 63.200 0.325 0.000 1.043 120 S HN 0.389 nan 8.310 nan 0.000 0.489 121 E N 2.897 122.958 120.200 -0.231 0.000 2.145 121 E HA 0.379 4.729 4.350 0.000 0.000 0.270 121 E C -1.243 175.176 176.600 -0.302 0.000 0.906 121 E CA -0.577 55.690 56.400 -0.223 0.000 0.761 121 E CB 0.550 30.136 29.700 -0.190 0.000 1.116 121 E HN 0.378 nan 8.360 nan 0.000 0.408 122 I N 4.057 124.370 120.570 -0.429 0.000 2.362 122 I HA 0.261 4.431 4.170 0.000 0.000 0.289 122 I C -0.168 175.667 176.117 -0.470 0.000 0.994 122 I CA -0.496 60.512 61.300 -0.486 0.000 1.158 122 I CB 1.336 38.871 38.000 -0.776 0.000 1.315 122 I HN 0.459 nan 8.210 nan 0.000 0.451 123 T N 7.440 121.855 114.554 -0.232 0.000 2.829 123 T HA 0.656 5.006 4.350 0.000 0.000 0.280 123 T C 0.009 174.643 174.700 -0.110 0.000 0.999 123 T CA -0.577 61.425 62.100 -0.163 0.000 0.983 123 T CB 1.842 70.626 68.868 -0.139 0.000 0.968 123 T HN 0.350 nan 8.240 nan 0.000 0.446 124 M N 2.510 122.019 119.600 -0.151 0.000 2.383 124 M HA 0.530 5.010 4.480 0.000 0.000 0.325 124 M C -0.952 175.210 176.300 -0.231 0.000 1.092 124 M CA -0.991 54.190 55.300 -0.199 0.000 0.961 124 M CB 2.256 34.628 32.600 -0.379 0.000 1.672 124 M HN 0.225 nan 8.290 nan 0.000 0.438 125 V N 4.345 124.128 119.914 -0.218 0.000 2.266 125 V HA 0.377 4.497 4.120 0.000 0.000 0.271 125 V C -2.477 173.510 176.094 -0.178 0.000 1.032 125 V CA -1.493 60.610 62.300 -0.328 0.000 0.806 125 V CB 0.826 32.378 31.823 -0.453 0.000 1.052 125 V HN 0.622 nan 8.190 nan 0.000 0.449 126 P HA 0.441 nan 4.420 nan 0.000 0.290 126 P C -0.720 176.589 177.300 0.016 0.000 1.276 126 P CA -0.293 62.696 63.100 -0.185 0.000 0.808 126 P CB 1.236 32.598 31.700 -0.563 0.000 0.966 127 S N 1.013 116.763 115.700 0.083 0.000 2.647 127 S HA 0.490 4.960 4.470 0.000 0.000 0.300 127 S C -0.566 174.120 174.600 0.144 0.000 1.129 127 S CA -0.804 57.483 58.200 0.145 0.000 1.029 127 S CB 0.600 63.857 63.200 0.096 0.000 1.007 127 S HN 0.086 nan 8.310 nan 0.000 0.484 128 V N 2.704 122.729 119.914 0.184 0.000 2.348 128 V HA 0.661 4.781 4.120 0.000 0.000 0.270 128 V C 0.595 176.741 176.094 0.086 0.000 1.037 128 V CA -0.544 61.836 62.300 0.134 0.000 0.872 128 V CB 0.557 32.453 31.823 0.122 0.000 1.002 128 V HN 1.098 nan 8.190 nan 0.000 0.464 129 A N 4.469 127.327 122.820 0.065 0.000 2.276 129 A HA 0.726 5.046 4.320 0.000 0.000 0.300 129 A C 0.697 178.302 177.584 0.035 0.000 1.235 129 A CA -0.193 51.870 52.037 0.044 0.000 0.867 129 A CB 0.538 19.557 19.000 0.032 0.000 1.137 129 A HN 1.239 nan 8.150 nan 0.000 0.527 130 A N 3.445 126.277 122.820 0.021 0.000 2.805 130 A HA 0.311 4.631 4.320 0.000 0.000 0.301 130 A C 1.080 178.653 177.584 -0.017 0.000 1.557 130 A CA -0.291 51.749 52.037 0.005 0.000 1.254 130 A CB -0.370 18.621 19.000 -0.015 0.000 1.114 130 A HN 0.912 nan 8.150 nan 0.000 0.553 131 K N 0.636 121.037 120.400 0.002 0.000 2.097 131 K HA -0.107 4.213 4.320 0.000 0.000 0.206 131 K C 0.213 176.789 176.600 -0.040 0.000 1.049 131 K CA 1.602 57.885 56.287 -0.006 0.000 0.933 131 K CB 0.143 32.656 32.500 0.021 0.000 0.717 131 K HN 0.568 nan 8.250 nan 0.000 0.442 132 D N -1.809 118.555 120.400 -0.060 0.000 2.369 132 D HA 0.125 4.765 4.640 0.000 0.000 0.211 132 D C 1.001 177.063 176.300 -0.397 0.000 1.077 132 D CA 0.671 54.575 54.000 -0.160 0.000 0.842 132 D CB 1.385 42.151 40.800 -0.055 0.000 0.947 132 D HN 0.372 nan 8.370 nan 0.000 0.509 133 G N -0.202 108.407 108.800 -0.318 0.000 3.151 133 G HA2 -0.165 3.796 3.960 0.000 0.000 0.197 133 G HA3 -0.165 3.796 3.960 0.000 0.000 0.197 133 G C -0.035 174.638 174.900 -0.378 0.000 1.682 133 G CA -0.661 44.175 45.100 -0.439 0.000 1.205 133 G HN 0.419 nan 8.290 nan 0.000 0.510 134 H N 0.262 119.260 119.070 -0.120 0.000 2.567 134 H HA 0.717 5.273 4.556 0.000 0.000 0.345 134 H C 1.459 176.839 175.328 0.087 0.000 1.169 134 H CA -0.181 55.908 56.048 0.068 0.000 1.227 134 H CB 1.759 31.657 29.762 0.226 0.000 1.607 134 H HN 0.394 nan 8.280 nan 0.000 0.534 135 I N -1.871 118.807 120.570 0.180 0.000 4.181 135 I HA 0.456 4.626 4.170 0.000 0.000 0.331 135 I C 1.099 177.234 176.117 0.031 0.000 1.312 135 I CA 0.273 61.609 61.300 0.061 0.000 1.146 135 I CB 0.305 38.266 38.000 -0.064 0.000 1.074 135 I HN 0.820 nan 8.210 nan 0.000 0.402 136 G N 2.522 111.358 108.800 0.060 0.000 2.550 136 G HA2 -0.350 3.610 3.960 0.000 0.000 0.277 136 G HA3 -0.350 3.610 3.960 0.000 0.000 0.277 136 G C -0.220 174.731 174.900 0.085 0.000 1.190 136 G CA 0.546 45.675 45.100 0.049 0.000 0.971 136 G HN 0.776 nan 8.290 nan 0.000 0.559 137 H N 0.533 119.593 119.070 -0.017 0.000 2.673 137 H HA 0.504 5.060 4.556 0.000 0.000 0.293 137 H C -0.342 174.987 175.328 0.002 0.000 1.065 137 H CA -1.050 55.006 56.048 0.013 0.000 1.236 137 H CB 0.110 29.875 29.762 0.005 0.000 1.389 137 H HN 0.298 nan 8.280 nan 0.000 0.481 138 I N 6.671 127.144 120.570 -0.163 0.000 2.312 138 I HA 0.109 4.279 4.170 0.000 0.000 0.291 138 I C -0.039 175.915 176.117 -0.271 0.000 1.031 138 I CA -0.491 60.716 61.300 -0.155 0.000 1.293 138 I CB 1.224 39.205 38.000 -0.031 0.000 1.403 138 I HN 0.321 nan 8.210 nan 0.000 0.484 139 V N 7.405 127.184 119.914 -0.224 0.000 2.487 139 V HA 0.481 4.602 4.120 0.000 0.000 0.298 139 V C 0.231 176.324 176.094 -0.001 0.000 1.028 139 V CA -0.658 61.547 62.300 -0.157 0.000 0.860 139 V CB 2.010 33.732 31.823 -0.169 0.000 0.991 139 V HN 0.566 nan 8.190 nan 0.000 0.427 140 M N 3.905 123.567 119.600 0.103 0.000 2.598 140 M HA 0.569 5.049 4.480 0.000 0.000 0.317 140 M C -0.521 175.638 176.300 -0.235 0.000 1.201 140 M CA -0.419 54.845 55.300 -0.059 0.000 0.971 140 M CB 1.658 34.272 32.600 0.023 0.000 1.657 140 M HN 0.754 nan 8.290 nan 0.000 0.470 141 Q N 1.575 121.042 119.800 -0.556 0.000 2.292 141 Q HA 0.461 4.801 4.340 0.000 0.000 0.270 141 Q C -2.219 173.409 176.000 -0.620 0.000 1.024 141 Q CA -0.382 55.007 55.803 -0.691 0.000 0.768 141 Q CB 1.759 30.092 28.738 -0.676 0.000 1.250 141 Q HN 0.632 nan 8.270 nan 0.000 0.447 142 Y N 3.209 123.441 120.300 -0.113 0.000 2.345 142 Y HA 0.412 4.962 4.550 0.000 0.000 0.331 142 Y C -0.146 175.774 175.900 0.033 0.000 0.959 142 Y CA -0.641 57.492 58.100 0.054 0.000 1.204 142 Y CB 1.599 40.128 38.460 0.115 0.000 1.135 142 Y HN 0.557 nan 8.280 nan 0.000 0.477 143 M N 4.349 124.091 119.600 0.236 0.000 2.227 143 M HA 0.378 4.858 4.480 0.000 0.000 0.335 143 M C -1.708 174.695 176.300 0.170 0.000 1.053 143 M CA -1.006 54.385 55.300 0.152 0.000 0.973 143 M CB 1.055 33.730 32.600 0.125 0.000 1.623 143 M HN 0.704 nan 8.290 nan 0.000 0.434 144 Y N 5.608 125.911 120.300 0.005 0.000 2.504 144 Y HA 0.461 5.011 4.550 0.000 0.000 0.351 144 Y C -1.334 174.542 175.900 -0.040 0.000 0.988 144 Y CA -0.635 57.465 58.100 0.001 0.000 1.239 144 Y CB 0.572 39.027 38.460 -0.009 0.000 1.128 144 Y HN 0.417 nan 8.280 nan 0.000 0.525 145 V N 10.315 129.970 119.914 -0.431 0.000 2.304 145 V HA 0.294 4.414 4.120 0.000 0.000 0.269 145 V C -2.120 173.598 176.094 -0.627 0.000 1.036 145 V CA -1.971 60.055 62.300 -0.457 0.000 0.840 145 V CB 0.554 32.202 31.823 -0.292 0.000 1.036 145 V HN 0.707 nan 8.190 nan 0.000 0.466 146 P HA 0.173 nan 4.420 nan 0.000 0.269 146 P C -2.496 174.627 177.300 -0.294 0.000 1.215 146 P CA -1.310 61.481 63.100 -0.514 0.000 0.780 146 P CB -0.131 31.364 31.700 -0.340 0.000 0.898 147 P HA -0.007 nan 4.420 nan 0.000 0.262 147 P C 0.814 178.034 177.300 -0.134 0.000 1.199 147 P CA 1.102 64.105 63.100 -0.161 0.000 0.763 147 P CB 0.005 31.625 31.700 -0.133 0.000 0.790 148 G N 2.560 111.284 108.800 -0.126 0.000 2.612 148 G HA2 -0.111 3.849 3.960 0.000 0.000 0.200 148 G HA3 -0.111 3.849 3.960 0.000 0.000 0.200 148 G C 0.315 175.151 174.900 -0.107 0.000 1.053 148 G CA 0.002 45.041 45.100 -0.101 0.000 0.707 148 G HN 0.812 nan 8.290 nan 0.000 0.497 149 A N 2.752 125.488 122.820 -0.139 0.000 2.483 149 A HA 0.577 4.897 4.320 0.000 0.000 0.238 149 A C -1.279 176.209 177.584 -0.160 0.000 1.070 149 A CA 0.048 51.995 52.037 -0.150 0.000 0.770 149 A CB -0.241 18.645 19.000 -0.190 0.000 1.008 149 A HN 0.419 nan 8.150 nan 0.000 0.497 150 P HA 0.165 nan 4.420 nan 0.000 0.267 150 P C -0.734 176.418 177.300 -0.246 0.000 1.209 150 P CA 0.439 63.440 63.100 -0.165 0.000 0.763 150 P CB 0.370 31.984 31.700 -0.144 0.000 0.816 151 I N 6.270 126.722 120.570 -0.198 0.000 2.342 151 I HA 0.177 4.347 4.170 0.000 0.000 0.291 151 I C -1.502 174.468 176.117 -0.245 0.000 1.010 151 I CA -2.422 58.743 61.300 -0.226 0.000 1.308 151 I CB 1.089 39.008 38.000 -0.136 0.000 1.400 151 I HN 0.196 nan 8.210 nan 0.000 0.488 152 P HA 0.013 nan 4.420 nan 0.000 0.265 152 P C 0.423 177.665 177.300 -0.095 0.000 1.193 152 P CA 0.003 62.836 63.100 -0.445 0.000 0.765 152 P CB 0.735 31.761 31.700 -1.124 0.000 0.823 153 T N -1.500 113.036 114.554 -0.029 0.000 3.040 153 T HA 0.139 4.490 4.350 0.000 0.000 0.250 153 T C 0.726 175.511 174.700 0.142 0.000 1.058 153 T CA 0.253 62.430 62.100 0.128 0.000 0.988 153 T CB -0.287 68.634 68.868 0.089 0.000 0.993 153 T HN 0.594 nan 8.240 nan 0.000 0.519 154 T N -0.358 114.104 114.554 -0.153 0.000 2.883 154 T HA 0.490 4.840 4.350 0.000 0.000 0.296 154 T C 0.767 175.045 174.700 -0.702 0.000 1.117 154 T CA -1.134 60.755 62.100 -0.351 0.000 1.006 154 T CB 2.201 71.030 68.868 -0.065 0.000 1.191 154 T HN 0.196 nan 8.240 nan 0.000 0.508 155 R N 0.079 120.135 120.500 -0.740 0.000 2.285 155 R HA 0.081 4.421 4.340 0.000 0.000 0.213 155 R C 0.089 176.238 176.300 -0.252 0.000 1.068 155 R CA 1.059 56.826 56.100 -0.555 0.000 1.004 155 R CB -0.278 29.833 30.300 -0.316 0.000 0.873 155 R HN 0.525 nan 8.270 nan 0.000 0.467 156 D N 0.915 121.293 120.400 -0.037 0.000 2.538 156 D HA 0.046 4.686 4.640 0.000 0.000 0.231 156 D C -0.615 175.814 176.300 0.214 0.000 1.229 156 D CA -0.163 53.884 54.000 0.077 0.000 0.828 156 D CB 0.122 40.945 40.800 0.038 0.000 1.035 156 D HN 0.253 nan 8.370 nan 0.000 0.495 157 D N 0.844 121.425 120.400 0.302 0.000 2.449 157 D HA -0.125 4.515 4.640 0.000 0.000 0.236 157 D C 1.347 177.748 176.300 0.169 0.000 1.149 157 D CA -0.091 54.000 54.000 0.152 0.000 0.878 157 D CB 1.021 41.757 40.800 -0.107 0.000 1.198 157 D HN 0.154 nan 8.370 nan 0.000 0.446 158 Y N 2.511 122.818 120.300 0.011 0.000 2.403 158 Y HA -0.018 4.532 4.550 0.000 0.000 0.291 158 Y C 1.784 177.673 175.900 -0.018 0.000 1.143 158 Y CA 1.030 59.142 58.100 0.019 0.000 1.257 158 Y CB -0.750 37.709 38.460 -0.001 0.000 0.984 158 Y HN 0.330 nan 8.280 nan 0.000 0.550 159 A N 0.402 122.709 122.820 -0.855 0.000 2.019 159 A HA -0.158 4.162 4.320 0.000 0.000 0.219 159 A C 1.764 179.078 177.584 -0.451 0.000 1.164 159 A CA 1.315 52.848 52.037 -0.840 0.000 0.644 159 A CB -1.622 16.881 19.000 -0.829 0.000 0.805 159 A HN 0.770 nan 8.150 nan 0.000 0.449 160 W N 0.105 121.298 121.300 -0.177 0.000 2.538 160 W HA -0.097 4.563 4.660 0.000 0.000 0.254 160 W C 2.284 178.794 176.519 -0.014 0.000 1.249 160 W CA 0.848 58.143 57.345 -0.082 0.000 1.253 160 W CB -0.134 29.291 29.460 -0.057 0.000 1.130 160 W HN 0.459 nan 8.180 nan 0.000 0.618 161 Q N -0.103 119.788 119.800 0.152 0.000 2.234 161 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 161 Q C 1.380 177.455 176.000 0.125 0.000 0.980 161 Q CA 1.292 57.178 55.803 0.138 0.000 0.869 161 Q CB -0.356 28.441 28.738 0.099 0.000 0.912 161 Q HN 0.007 nan 8.270 nan 0.000 0.436 162 S N -0.739 115.003 115.700 0.070 0.000 3.614 162 S HA -0.190 4.280 4.470 0.000 0.000 0.360 162 S C 0.936 175.570 174.600 0.057 0.000 1.023 162 S CA 0.146 58.384 58.200 0.063 0.000 1.114 162 S CB -1.269 62.019 63.200 0.147 0.000 0.907 162 S HN 0.779 nan 8.310 nan 0.000 0.470 163 G N -0.327 108.492 108.800 0.031 0.000 2.462 163 G HA2 -0.100 3.860 3.960 0.000 0.000 0.220 163 G HA3 -0.100 3.860 3.960 0.000 0.000 0.220 163 G C 1.054 175.971 174.900 0.028 0.000 1.121 163 G CA 1.608 46.729 45.100 0.036 0.000 0.758 163 G HN 0.659 nan 8.290 nan 0.000 0.559 164 T N -1.149 113.412 114.554 0.012 0.000 3.098 164 T HA 0.118 4.468 4.350 0.000 0.000 0.256 164 T C 0.746 175.451 174.700 0.008 0.000 0.921 164 T CA -0.582 61.523 62.100 0.009 0.000 0.916 164 T CB 0.274 69.139 68.868 -0.004 0.000 1.246 164 T HN 0.227 nan 8.240 nan 0.000 0.511 165 N N 1.613 120.306 118.700 -0.011 0.000 2.453 165 N HA 0.469 5.209 4.740 0.000 0.000 0.253 165 N C -0.289 175.241 175.510 0.033 0.000 1.252 165 N CA -0.347 52.696 53.050 -0.012 0.000 0.917 165 N CB 0.580 39.027 38.487 -0.066 0.000 1.117 165 N HN 0.327 nan 8.380 nan 0.000 0.442 166 A N 1.264 124.119 122.820 0.059 0.000 2.362 166 A HA 0.353 4.673 4.320 0.000 0.000 0.276 166 A C -0.224 177.373 177.584 0.022 0.000 1.153 166 A CA -0.070 51.991 52.037 0.040 0.000 0.813 166 A CB 0.429 19.437 19.000 0.014 0.000 1.081 166 A HN 0.480 nan 8.150 nan 0.000 0.507 167 S N 0.736 116.452 115.700 0.027 0.000 2.526 167 S HA 0.610 5.080 4.470 0.000 0.000 0.293 167 S C -0.728 173.860 174.600 -0.020 0.000 1.092 167 S CA -0.446 57.742 58.200 -0.020 0.000 0.980 167 S CB 1.657 64.846 63.200 -0.019 0.000 1.048 167 S HN 0.622 nan 8.310 nan 0.000 0.483 168 V N 3.899 123.777 119.914 -0.060 0.000 2.409 168 V HA 0.520 4.640 4.120 0.000 0.000 0.291 168 V C -1.229 174.914 176.094 0.083 0.000 1.020 168 V CA -0.576 61.787 62.300 0.105 0.000 0.848 168 V CB 0.846 32.775 31.823 0.177 0.000 0.990 168 V HN 0.780 nan 8.190 nan 0.000 0.430 169 F N 3.722 123.814 119.950 0.237 0.000 2.415 169 F HA 0.523 5.050 4.527 0.000 0.000 0.348 169 F C -0.250 175.743 175.800 0.321 0.000 1.119 169 F CA -0.322 57.808 58.000 0.216 0.000 1.069 169 F CB 1.347 40.414 39.000 0.111 0.000 1.124 169 F HN 0.601 nan 8.300 nan 0.000 0.472 170 W N 5.723 127.195 121.300 0.287 0.000 2.587 170 W HA 0.479 5.139 4.660 0.000 0.000 0.324 170 W C -1.281 175.342 176.519 0.173 0.000 1.040 170 W CA -0.931 56.566 57.345 0.253 0.000 1.222 170 W CB 1.240 30.903 29.460 0.340 0.000 1.381 170 W HN 0.454 nan 8.180 nan 0.000 0.483 171 Q N 5.678 125.109 119.800 -0.614 0.000 2.325 171 Q HA 0.120 4.460 4.340 0.000 0.000 0.262 171 Q C 0.170 175.390 176.000 -1.300 0.000 0.968 171 Q CA -0.660 54.732 55.803 -0.685 0.000 0.877 171 Q CB 0.737 29.305 28.738 -0.284 0.000 1.253 171 Q HN 0.647 nan 8.270 nan 0.000 0.448 172 H N 3.612 121.904 119.070 -1.296 0.000 3.140 172 H HA -0.039 4.517 4.556 0.000 0.000 0.316 172 H C 0.605 175.650 175.328 -0.471 0.000 0.986 172 H CA 2.262 57.666 56.048 -1.075 0.000 1.397 172 H CB 0.424 29.938 29.762 -0.412 0.000 1.377 172 H HN 0.983 nan 8.280 nan 0.000 0.585 173 G N 4.309 112.690 108.800 -0.698 0.000 2.313 173 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 173 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 173 G C 0.134 174.892 174.900 -0.236 0.000 1.023 173 G CA 0.047 44.841 45.100 -0.511 0.000 0.626 173 G HN 0.664 nan 8.290 nan 0.000 0.503 174 Q N 1.843 121.501 119.800 -0.236 0.000 2.368 174 Q HA 0.420 4.760 4.340 0.000 0.000 0.237 174 Q C -1.949 174.122 176.000 0.118 0.000 0.987 174 Q CA -1.224 54.541 55.803 -0.064 0.000 0.896 174 Q CB 0.719 29.408 28.738 -0.083 0.000 1.241 174 Q HN 0.397 nan 8.270 nan 0.000 0.485 175 P HA 0.016 nan 4.420 nan 0.000 0.270 175 P C -0.552 176.786 177.300 0.063 0.000 1.227 175 P CA -0.024 63.029 63.100 -0.078 0.000 0.788 175 P CB 0.249 31.936 31.700 -0.022 0.000 0.926 176 F N 1.432 121.461 119.950 0.132 0.000 2.608 176 F HA 0.095 4.622 4.527 0.000 0.000 0.380 176 F C -0.973 174.835 175.800 0.013 0.000 1.083 176 F CA -1.291 56.695 58.000 -0.023 0.000 1.266 176 F CB -1.271 37.671 39.000 -0.097 0.000 1.076 176 F HN 0.217 nan 8.300 nan 0.000 0.574 177 P HA 0.216 nan 4.420 nan 0.000 0.271 177 P C -0.776 176.599 177.300 0.125 0.000 1.218 177 P CA -0.454 62.761 63.100 0.192 0.000 0.780 177 P CB 1.332 33.153 31.700 0.202 0.000 0.901 178 R N 2.428 123.030 120.500 0.171 0.000 2.561 178 R HA 0.583 4.923 4.340 0.000 0.000 0.266 178 R C -1.586 174.814 176.300 0.168 0.000 1.091 178 R CA -0.630 55.494 56.100 0.040 0.000 0.927 178 R CB 1.138 31.446 30.300 0.013 0.000 1.240 178 R HN 0.511 nan 8.270 nan 0.000 0.449 179 F N -0.603 119.367 119.950 0.032 0.000 2.686 179 F HA 0.658 5.185 4.527 0.000 0.000 0.311 179 F C -1.397 174.419 175.800 0.025 0.000 1.128 179 F CA -0.957 57.067 58.000 0.039 0.000 0.946 179 F CB 1.672 40.700 39.000 0.047 0.000 1.336 179 F HN 0.250 nan 8.300 nan 0.000 0.457 180 S N 1.532 117.371 115.700 0.233 0.000 2.593 180 S HA 0.796 5.266 4.470 0.000 0.000 0.297 180 S C -0.991 173.744 174.600 0.226 0.000 1.112 180 S CA -0.759 57.525 58.200 0.140 0.000 1.043 180 S CB 1.556 64.833 63.200 0.128 0.000 1.054 180 S HN 0.608 nan 8.310 nan 0.000 0.516 181 L N 3.235 124.555 121.223 0.163 0.000 2.376 181 L HA 0.459 4.799 4.340 0.000 0.000 0.275 181 L C -2.420 174.545 176.870 0.158 0.000 0.987 181 L CA -2.268 52.660 54.840 0.147 0.000 0.828 181 L CB 2.248 44.367 42.059 0.100 0.000 1.249 181 L HN 0.391 nan 8.230 nan 0.000 0.409 182 P HA -0.019 nan 4.420 nan 0.000 0.272 182 P C -0.449 176.960 177.300 0.181 0.000 1.240 182 P CA -0.382 62.820 63.100 0.169 0.000 0.791 182 P CB 0.400 32.177 31.700 0.128 0.000 0.978 183 F N 1.563 121.532 119.950 0.032 0.000 2.539 183 F HA -0.021 4.506 4.527 0.000 0.000 0.393 183 F C 0.788 176.558 175.800 -0.051 0.000 1.032 183 F CA 0.277 58.227 58.000 -0.083 0.000 1.120 183 F CB -0.497 38.395 39.000 -0.180 0.000 1.014 183 F HN 0.122 nan 8.300 nan 0.000 0.546 184 L N 4.001 125.004 121.223 -0.367 0.000 2.558 184 L HA 0.056 4.396 4.340 0.000 0.000 0.225 184 L C 1.449 178.052 176.870 -0.443 0.000 1.128 184 L CA 0.084 54.765 54.840 -0.265 0.000 0.868 184 L CB -0.591 41.451 42.059 -0.027 0.000 1.006 184 L HN 0.569 nan 8.230 nan 0.000 0.454 185 S N 0.647 115.761 115.700 -0.977 0.000 2.593 185 S HA 0.154 4.624 4.470 0.000 0.000 0.269 185 S C 1.255 175.587 174.600 -0.446 0.000 1.334 185 S CA -0.530 57.284 58.200 -0.643 0.000 1.015 185 S CB 0.777 63.520 63.200 -0.762 0.000 0.912 185 S HN 0.326 nan 8.310 nan 0.000 0.541 186 I N 0.587 121.033 120.570 -0.206 0.000 3.793 186 I HA 0.441 4.611 4.170 0.000 0.000 0.315 186 I C 0.635 176.713 176.117 -0.064 0.000 1.275 186 I CA -0.365 60.868 61.300 -0.111 0.000 1.214 186 I CB -0.375 37.583 38.000 -0.070 0.000 1.018 186 I HN 0.409 nan 8.210 nan 0.000 0.439 187 A N 0.769 123.551 122.820 -0.064 0.000 2.352 187 A HA 0.639 4.959 4.320 0.000 0.000 0.299 187 A C 1.039 178.656 177.584 0.054 0.000 1.160 187 A CA -0.307 51.717 52.037 -0.023 0.000 0.933 187 A CB 1.065 20.049 19.000 -0.027 0.000 1.387 187 A HN 0.118 nan 8.150 nan 0.000 0.487 188 S N -0.879 114.798 115.700 -0.038 0.000 2.496 188 S HA 0.433 4.904 4.470 0.000 0.000 0.224 188 S C 0.583 175.073 174.600 -0.183 0.000 0.996 188 S CA 0.804 58.961 58.200 -0.071 0.000 0.927 188 S CB -0.170 62.888 63.200 -0.237 0.000 0.774 188 S HN 1.280 nan 8.310 nan 0.000 0.524 189 A N 0.140 122.899 122.820 -0.101 0.000 2.610 189 A HA 0.681 5.001 4.320 0.000 0.000 0.291 189 A C -1.877 175.737 177.584 0.050 0.000 1.086 189 A CA -0.747 51.214 52.037 -0.127 0.000 0.677 189 A CB 0.521 19.329 19.000 -0.320 0.000 1.278 189 A HN 0.126 nan 8.150 nan 0.000 0.414 190 Y N 0.198 120.658 120.300 0.267 0.000 2.319 190 Y HA 0.395 4.945 4.550 0.000 0.000 0.328 190 Y C -0.215 175.818 175.900 0.220 0.000 1.133 190 Y CA 0.153 58.370 58.100 0.195 0.000 1.265 190 Y CB 0.259 38.818 38.460 0.165 0.000 1.218 190 Y HN 0.507 nan 8.280 nan 0.000 0.508 191 Y N 3.618 124.148 120.300 0.382 0.000 2.393 191 Y HA 0.034 4.584 4.550 0.000 0.000 0.338 191 Y C 1.111 177.145 175.900 0.224 0.000 1.029 191 Y CA -0.293 58.021 58.100 0.356 0.000 1.239 191 Y CB 0.714 39.307 38.460 0.222 0.000 1.170 191 Y HN 0.585 nan 8.280 nan 0.000 0.515 192 M N 2.563 122.381 119.600 0.364 0.000 2.435 192 M HA 0.132 4.612 4.480 0.000 0.000 0.265 192 M C -0.671 175.447 176.300 -0.303 0.000 1.104 192 M CA 0.743 56.105 55.300 0.103 0.000 1.140 192 M CB -0.261 32.509 32.600 0.282 0.000 1.372 192 M HN 0.411 nan 8.290 nan 0.000 0.456 193 F N -1.277 118.798 119.950 0.208 0.000 2.601 193 F HA 0.427 4.954 4.527 0.000 0.000 0.309 193 F C -0.982 174.956 175.800 0.230 0.000 1.089 193 F CA -1.293 56.791 58.000 0.142 0.000 0.940 193 F CB 1.671 40.712 39.000 0.068 0.000 1.273 193 F HN -0.120 nan 8.300 nan 0.000 0.450 194 Y N 2.114 122.446 120.300 0.053 0.000 2.301 194 Y HA 0.292 4.842 4.550 0.000 0.000 0.325 194 Y C -0.830 174.926 175.900 -0.239 0.000 1.103 194 Y CA -1.405 56.624 58.100 -0.117 0.000 1.182 194 Y CB 0.965 39.219 38.460 -0.342 0.000 1.139 194 Y HN 0.566 nan 8.280 nan 0.000 0.443 195 D N 3.878 124.030 120.400 -0.412 0.000 2.713 195 D HA 0.443 5.083 4.640 0.000 0.000 0.229 195 D C 0.045 176.058 176.300 -0.478 0.000 1.136 195 D CA 0.693 54.506 54.000 -0.311 0.000 1.010 195 D CB -0.284 40.492 40.800 -0.040 0.000 1.084 195 D HN 0.783 nan 8.370 nan 0.000 0.495 196 G N 0.276 108.554 108.800 -0.870 0.000 2.682 196 G HA2 0.512 4.472 3.960 0.000 0.000 0.290 196 G HA3 0.512 4.472 3.960 0.000 0.000 0.290 196 G C -1.713 172.973 174.900 -0.356 0.000 1.425 196 G CA -0.656 44.051 45.100 -0.655 0.000 0.807 196 G HN 0.123 nan 8.290 nan 0.000 0.482 197 Y N -0.856 119.508 120.300 0.108 0.000 2.662 197 Y HA 0.414 4.964 4.550 0.000 0.000 0.335 197 Y C 0.520 176.504 175.900 0.140 0.000 1.066 197 Y CA -0.730 57.469 58.100 0.165 0.000 1.116 197 Y CB 2.023 40.548 38.460 0.108 0.000 1.308 197 Y HN 0.540 nan 8.280 nan 0.000 0.502 198 D N -1.186 119.365 120.400 0.252 0.000 2.342 198 D HA 0.379 5.019 4.640 0.000 0.000 0.221 198 D C 0.410 176.770 176.300 0.100 0.000 1.101 198 D CA 0.311 54.388 54.000 0.129 0.000 0.837 198 D CB 0.318 41.151 40.800 0.054 0.000 0.938 198 D HN 0.672 nan 8.370 nan 0.000 0.508 199 G N 0.260 109.139 108.800 0.132 0.000 2.488 199 G HA2 0.362 4.322 3.960 0.000 0.000 0.301 199 G HA3 0.362 4.322 3.960 0.000 0.000 0.301 199 G C -1.437 173.472 174.900 0.015 0.000 1.339 199 G CA -0.397 44.734 45.100 0.052 0.000 0.803 199 G HN 0.052 nan 8.290 nan 0.000 0.482 200 D N -0.741 119.636 120.400 -0.039 0.000 2.571 200 D HA 0.253 4.893 4.640 0.000 0.000 0.239 200 D C 0.981 177.216 176.300 -0.108 0.000 1.267 200 D CA 0.336 54.281 54.000 -0.090 0.000 0.823 200 D CB 0.297 41.069 40.800 -0.046 0.000 1.056 200 D HN 0.600 nan 8.370 nan 0.000 0.494 201 T N -2.895 111.588 114.554 -0.118 0.000 2.948 201 T HA 0.312 4.663 4.350 0.000 0.000 0.285 201 T C 1.313 175.925 174.700 -0.147 0.000 1.019 201 T CA -0.830 61.214 62.100 -0.093 0.000 1.013 201 T CB 0.789 69.576 68.868 -0.136 0.000 1.117 201 T HN 0.067 nan 8.240 nan 0.000 0.533 202 Y N 0.953 121.197 120.300 -0.094 0.000 2.315 202 Y HA 0.037 4.587 4.550 0.000 0.000 0.288 202 Y C 1.715 177.585 175.900 -0.049 0.000 1.154 202 Y CA 1.233 59.281 58.100 -0.087 0.000 1.229 202 Y CB -0.857 37.567 38.460 -0.061 0.000 0.980 202 Y HN 0.726 nan 8.280 nan 0.000 0.540 203 K N 0.550 120.469 120.400 -0.801 0.000 2.446 203 K HA 0.333 4.653 4.320 0.000 0.000 0.203 203 K C -0.164 176.304 176.600 -0.220 0.000 1.027 203 K CA -0.013 55.968 56.287 -0.511 0.000 1.166 203 K CB 0.237 32.314 32.500 -0.704 0.000 0.869 203 K HN 0.024 nan 8.250 nan 0.000 0.504 204 S N 1.678 117.301 115.700 -0.129 0.000 2.580 204 S HA 0.220 4.690 4.470 0.000 0.000 0.274 204 S C -0.053 174.676 174.600 0.216 0.000 1.329 204 S CA -0.759 57.462 58.200 0.035 0.000 1.036 204 S CB 0.832 64.062 63.200 0.049 0.000 0.919 204 S HN 0.293 nan 8.310 nan 0.000 0.515 205 R N 1.037 121.647 120.500 0.184 0.000 2.539 205 R HA 0.280 4.620 4.340 0.000 0.000 0.275 205 R C -0.949 175.475 176.300 0.206 0.000 1.077 205 R CA -0.223 55.975 56.100 0.163 0.000 1.097 205 R CB 0.395 30.724 30.300 0.047 0.000 1.018 205 R HN 0.600 nan 8.270 nan 0.000 0.483 206 Y N 0.439 120.680 120.300 -0.098 0.000 2.485 206 Y HA 0.489 5.040 4.550 0.000 0.000 0.345 206 Y C 0.332 176.119 175.900 -0.187 0.000 0.998 206 Y CA 0.288 58.141 58.100 -0.412 0.000 1.059 206 Y CB 1.780 39.977 38.460 -0.437 0.000 1.234 206 Y HN 0.890 nan 8.280 nan 0.000 0.461 207 G N 1.981 110.384 108.800 -0.661 0.000 2.685 207 G HA2 -0.225 3.735 3.960 0.000 0.000 0.387 207 G HA3 -0.225 3.735 3.960 0.000 0.000 0.387 207 G C 0.570 175.398 174.900 -0.120 0.000 1.324 207 G CA -0.130 44.712 45.100 -0.428 0.000 0.878 207 G HN 1.320 nan 8.290 nan 0.000 0.527 208 T N -1.904 112.599 114.554 -0.085 0.000 2.996 208 T HA -0.042 4.308 4.350 0.000 0.000 0.271 208 T C 2.343 176.879 174.700 -0.274 0.000 1.126 208 T CA 2.128 64.171 62.100 -0.096 0.000 1.103 208 T CB -0.059 68.844 68.868 0.059 0.000 0.870 208 T HN 1.652 nan 8.240 nan 0.000 0.528 209 V N 0.899 120.586 119.914 -0.379 0.000 2.626 209 V HA -0.095 4.025 4.120 0.000 0.000 0.252 209 V C 2.488 178.350 176.094 -0.387 0.000 1.067 209 V CA 1.279 63.197 62.300 -0.637 0.000 1.081 209 V CB -0.447 31.125 31.823 -0.418 0.000 0.686 209 V HN 0.492 nan 8.190 nan 0.000 0.468 210 V N 0.844 120.593 119.914 -0.275 0.000 2.515 210 V HA -0.157 3.963 4.120 0.000 0.000 0.250 210 V C 2.516 178.424 176.094 -0.311 0.000 1.058 210 V CA 2.434 64.597 62.300 -0.229 0.000 1.064 210 V CB -0.709 31.040 31.823 -0.124 0.000 0.675 210 V HN 0.839 nan 8.190 nan 0.000 0.461 211 T N -3.259 111.040 114.554 -0.425 0.000 3.000 211 T HA 0.105 4.455 4.350 0.000 0.000 0.248 211 T C 0.818 175.406 174.700 -0.186 0.000 1.034 211 T CA 0.014 61.886 62.100 -0.379 0.000 1.060 211 T CB -0.148 68.325 68.868 -0.659 0.000 0.983 211 T HN 0.351 nan 8.240 nan 0.000 0.482 212 N N 3.137 121.724 118.700 -0.189 0.000 3.322 212 N HA 0.306 5.046 4.740 0.000 0.000 0.290 212 N C -1.381 174.037 175.510 -0.153 0.000 1.297 212 N CA -0.207 52.775 53.050 -0.113 0.000 1.167 212 N CB 0.467 38.938 38.487 -0.028 0.000 1.434 212 N HN 0.378 nan 8.380 nan 0.000 0.526 213 D N 1.187 121.499 120.400 -0.148 0.000 2.373 213 D HA 0.202 4.842 4.640 0.000 0.000 0.227 213 D C 0.411 176.640 176.300 -0.119 0.000 1.091 213 D CA -0.360 53.548 54.000 -0.153 0.000 0.840 213 D CB 0.805 41.515 40.800 -0.151 0.000 1.060 213 D HN 0.009 nan 8.370 nan 0.000 0.502 214 M N 2.177 121.700 119.600 -0.129 0.000 2.404 214 M HA 0.320 4.800 4.480 0.000 0.000 0.271 214 M C 1.058 177.354 176.300 -0.007 0.000 1.128 214 M CA -0.317 54.945 55.300 -0.063 0.000 0.982 214 M CB -0.523 32.011 32.600 -0.109 0.000 1.445 214 M HN 0.542 nan 8.290 nan 0.000 0.495 215 G N 0.783 109.513 108.800 -0.116 0.000 2.615 215 G HA2 -0.161 3.800 3.960 0.000 0.000 0.218 215 G HA3 -0.161 3.800 3.960 0.000 0.000 0.218 215 G C -0.675 174.112 174.900 -0.190 0.000 1.339 215 G CA -0.541 44.454 45.100 -0.175 0.000 0.884 215 G HN 0.296 nan 8.290 nan 0.000 0.559 216 T N 0.050 114.488 114.554 -0.195 0.000 2.876 216 T HA 0.588 4.938 4.350 0.000 0.000 0.289 216 T C -0.730 173.963 174.700 -0.011 0.000 1.014 216 T CA -0.277 61.739 62.100 -0.140 0.000 0.986 216 T CB 1.937 70.725 68.868 -0.134 0.000 1.021 216 T HN 1.212 nan 8.240 nan 0.000 0.458 217 L N 2.696 123.978 121.223 0.097 0.000 2.280 217 L HA 0.619 4.959 4.340 0.000 0.000 0.287 217 L C -1.074 175.943 176.870 0.245 0.000 1.023 217 L CA -0.368 54.623 54.840 0.252 0.000 0.819 217 L CB 0.154 42.450 42.059 0.395 0.000 1.212 217 L HN 0.789 nan 8.230 nan 0.000 0.420 218 C N 3.370 122.805 119.300 0.226 0.000 2.264 218 C HA 0.704 5.164 4.460 0.000 0.000 0.324 218 C C 0.476 175.742 174.990 0.460 0.000 1.267 218 C CA -0.561 58.628 59.018 0.285 0.000 1.618 218 C CB 0.267 28.047 27.740 0.065 0.000 2.278 218 C HN 0.908 nan 8.230 nan 0.000 0.499 219 S N 2.438 118.391 115.700 0.422 0.000 2.651 219 S HA 0.818 5.288 4.470 0.000 0.000 0.291 219 S C -0.244 174.447 174.600 0.152 0.000 1.141 219 S CA -0.667 57.671 58.200 0.231 0.000 1.027 219 S CB 1.285 64.609 63.200 0.207 0.000 1.043 219 S HN 0.822 nan 8.310 nan 0.000 0.530 220 R N 1.068 121.451 120.500 -0.195 0.000 2.604 220 R HA 0.355 4.695 4.340 0.000 0.000 0.261 220 R C -1.984 174.123 176.300 -0.321 0.000 1.080 220 R CA -0.516 55.376 56.100 -0.347 0.000 0.917 220 R CB 0.712 30.377 30.300 -1.057 0.000 1.252 220 R HN 0.657 nan 8.270 nan 0.000 0.456 221 I N 5.270 125.711 120.570 -0.214 0.000 2.308 221 I HA 0.070 4.241 4.170 0.000 0.000 0.293 221 I C 1.453 177.497 176.117 -0.121 0.000 1.078 221 I CA -0.394 60.836 61.300 -0.117 0.000 1.292 221 I CB 1.543 39.525 38.000 -0.030 0.000 1.423 221 I HN 0.526 nan 8.210 nan 0.000 0.493 222 V N 4.345 124.191 119.914 -0.114 0.000 2.343 222 V HA -0.182 3.938 4.120 0.000 0.000 0.247 222 V C 1.331 177.417 176.094 -0.013 0.000 1.051 222 V CA 1.389 63.642 62.300 -0.079 0.000 1.036 222 V CB -0.791 31.044 31.823 0.019 0.000 0.654 222 V HN 0.777 nan 8.190 nan 0.000 0.451 223 T N 2.003 116.563 114.554 0.010 0.000 2.946 223 T HA 0.158 4.508 4.350 0.000 0.000 0.312 223 T C 0.633 175.395 174.700 0.103 0.000 1.066 223 T CA 0.357 62.479 62.100 0.036 0.000 1.138 223 T CB 0.474 69.356 68.868 0.023 0.000 1.014 223 T HN 0.692 nan 8.240 nan 0.000 0.544 224 S N 2.119 117.843 115.700 0.039 0.000 2.641 224 S HA 0.213 4.683 4.470 0.000 0.000 0.261 224 S C 0.217 174.663 174.600 -0.257 0.000 1.257 224 S CA -1.098 57.107 58.200 0.008 0.000 0.983 224 S CB 0.324 63.507 63.200 -0.028 0.000 0.990 224 S HN 0.786 nan 8.310 nan 0.000 0.572 225 E N 0.474 120.333 120.200 -0.569 0.000 2.558 225 E HA -0.022 4.328 4.350 0.000 0.000 0.255 225 E C -0.321 175.967 176.600 -0.520 0.000 0.968 225 E CA 0.367 56.127 56.400 -1.068 0.000 0.939 225 E CB 0.236 29.522 29.700 -0.691 0.000 0.921 225 E HN 0.502 nan 8.360 nan 0.000 0.477 226 Q N 3.061 122.581 119.800 -0.466 0.000 2.297 226 Q HA 0.153 4.493 4.340 0.000 0.000 0.268 226 Q C 0.585 176.469 176.000 -0.194 0.000 1.045 226 Q CA -0.772 54.891 55.803 -0.233 0.000 0.861 226 Q CB 1.586 30.246 28.738 -0.130 0.000 1.344 226 Q HN 0.610 nan 8.270 nan 0.000 0.452 227 L N 1.091 122.189 121.223 -0.208 0.000 2.012 227 L HA -0.141 4.199 4.340 0.000 0.000 0.210 227 L C 0.240 177.015 176.870 -0.160 0.000 1.073 227 L CA 2.032 56.728 54.840 -0.239 0.000 0.748 227 L CB -0.304 41.517 42.059 -0.397 0.000 0.891 227 L HN 0.561 nan 8.230 nan 0.000 0.431 228 H N 0.029 119.109 119.070 0.016 0.000 2.562 228 H HA 0.288 4.844 4.556 0.000 0.000 0.314 228 H C -0.164 175.187 175.328 0.038 0.000 1.079 228 H CA -0.818 55.252 56.048 0.037 0.000 1.349 228 H CB 0.593 30.397 29.762 0.071 0.000 1.432 228 H HN 0.148 nan 8.280 nan 0.000 0.479 229 K N 2.386 122.895 120.400 0.182 0.000 2.237 229 K HA 0.310 4.630 4.320 0.000 0.000 0.270 229 K C -0.332 176.340 176.600 0.120 0.000 1.015 229 K CA -0.489 55.881 56.287 0.138 0.000 0.949 229 K CB 1.060 33.627 32.500 0.113 0.000 0.976 229 K HN 0.350 nan 8.250 nan 0.000 0.472 230 V N -1.429 118.557 119.914 0.120 0.000 3.102 230 V HA 0.552 4.672 4.120 0.000 0.000 0.312 230 V C -1.105 175.036 176.094 0.079 0.000 1.135 230 V CA -1.088 61.267 62.300 0.092 0.000 1.022 230 V CB 1.905 33.786 31.823 0.096 0.000 1.056 230 V HN 0.768 nan 8.190 nan 0.000 0.436 231 K N 1.736 122.172 120.400 0.060 0.000 2.535 231 K HA 0.704 5.025 4.320 0.000 0.000 0.253 231 K C -1.726 174.905 176.600 0.052 0.000 0.953 231 K CA -0.544 55.770 56.287 0.044 0.000 0.863 231 K CB 1.916 34.432 32.500 0.027 0.000 1.111 231 K HN 0.729 nan 8.250 nan 0.000 0.431 232 V N 4.832 124.780 119.914 0.057 0.000 2.350 232 V HA 0.288 4.408 4.120 0.000 0.000 0.276 232 V C -0.347 175.776 176.094 0.049 0.000 1.028 232 V CA -0.850 61.497 62.300 0.078 0.000 0.860 232 V CB 1.318 33.207 31.823 0.110 0.000 0.990 232 V HN 0.467 nan 8.190 nan 0.000 0.453 233 V N 4.188 124.123 119.914 0.035 0.000 2.357 233 V HA 0.416 4.536 4.120 0.000 0.000 0.284 233 V C 0.288 176.372 176.094 -0.017 0.000 1.018 233 V CA -0.264 62.029 62.300 -0.013 0.000 0.841 233 V CB 1.764 33.563 31.823 -0.040 0.000 0.991 233 V HN 0.904 nan 8.190 nan 0.000 0.437 234 T N 5.963 120.500 114.554 -0.028 0.000 2.788 234 T HA 0.447 4.797 4.350 0.000 0.000 0.296 234 T C 0.004 174.617 174.700 -0.144 0.000 1.009 234 T CA -0.531 61.541 62.100 -0.045 0.000 0.949 234 T CB 0.505 69.421 68.868 0.081 0.000 0.946 234 T HN 0.524 nan 8.240 nan 0.000 0.453 235 R N 2.846 123.252 120.500 -0.156 0.000 2.254 235 R HA 0.423 4.763 4.340 0.000 0.000 0.318 235 R C -0.211 175.927 176.300 -0.269 0.000 1.031 235 R CA -0.793 55.156 56.100 -0.253 0.000 0.905 235 R CB 0.769 30.970 30.300 -0.165 0.000 1.050 235 R HN 0.452 nan 8.270 nan 0.000 0.456 236 I N 4.378 124.720 120.570 -0.379 0.000 2.342 236 I HA 0.198 4.368 4.170 0.000 0.000 0.291 236 I C -0.250 175.598 176.117 -0.448 0.000 1.010 236 I CA -0.652 60.481 61.300 -0.278 0.000 1.308 236 I CB 0.354 38.250 38.000 -0.173 0.000 1.400 236 I HN 0.474 nan 8.210 nan 0.000 0.488 237 Y N 4.723 124.936 120.300 -0.146 0.000 2.377 237 Y HA 0.407 4.957 4.550 0.000 0.000 0.339 237 Y C 0.405 176.268 175.900 -0.061 0.000 1.011 237 Y CA -0.413 57.621 58.100 -0.110 0.000 1.093 237 Y CB 1.270 39.633 38.460 -0.160 0.000 1.201 237 Y HN 0.469 nan 8.280 nan 0.000 0.455 238 H N 4.032 123.100 119.070 -0.004 0.000 2.529 238 H HA 0.461 5.017 4.556 0.000 0.000 0.348 238 H C -1.584 173.746 175.328 0.003 0.000 1.079 238 H CA -0.866 55.169 56.048 -0.022 0.000 1.198 238 H CB 1.854 31.597 29.762 -0.032 0.000 1.521 238 H HN 0.766 nan 8.280 nan 0.000 0.514 239 K N 3.466 123.507 120.400 -0.598 0.000 2.378 239 K HA 0.631 4.951 4.320 0.000 0.000 0.252 239 K C -1.381 174.902 176.600 -0.527 0.000 0.931 239 K CA -0.832 55.221 56.287 -0.391 0.000 0.794 239 K CB 1.678 34.042 32.500 -0.227 0.000 1.181 239 K HN 0.621 nan 8.250 nan 0.000 0.425 240 A N 4.182 126.836 122.820 -0.277 0.000 2.289 240 A HA 0.407 4.727 4.320 0.000 0.000 0.298 240 A C -0.902 176.587 177.584 -0.160 0.000 1.208 240 A CA -0.438 51.484 52.037 -0.192 0.000 0.845 240 A CB 0.371 19.171 19.000 -0.334 0.000 1.125 240 A HN 0.728 nan 8.150 nan 0.000 0.517 241 K N 1.143 121.459 120.400 -0.141 0.000 2.316 241 K HA 0.504 4.824 4.320 0.000 0.000 0.251 241 K C -0.923 175.456 176.600 -0.368 0.000 0.934 241 K CA -0.910 55.125 56.287 -0.419 0.000 0.802 241 K CB 1.359 33.396 32.500 -0.772 0.000 1.171 241 K HN 0.911 nan 8.250 nan 0.000 0.426 242 H N -1.182 117.927 119.070 0.065 0.000 2.819 242 H HA -0.142 4.414 4.556 0.000 0.000 0.315 242 H C -0.728 174.645 175.328 0.075 0.000 1.242 242 H CA 0.170 56.251 56.048 0.055 0.000 1.157 242 H CB -1.861 27.939 29.762 0.063 0.000 1.451 242 H HN 0.503 nan 8.280 nan 0.000 0.430 243 T N 1.282 115.901 114.554 0.108 0.000 2.913 243 T HA 0.442 4.792 4.350 0.000 0.000 0.297 243 T C 0.649 175.316 174.700 -0.055 0.000 1.029 243 T CA -0.429 61.728 62.100 0.095 0.000 1.104 243 T CB 1.678 70.549 68.868 0.006 0.000 0.964 243 T HN 0.261 nan 8.240 nan 0.000 0.532 244 K N 0.656 120.982 120.400 -0.124 0.000 2.501 244 K HA 0.685 5.005 4.320 0.000 0.000 0.252 244 K C -1.301 174.942 176.600 -0.594 0.000 0.934 244 K CA -0.774 55.233 56.287 -0.467 0.000 0.797 244 K CB 2.415 34.557 32.500 -0.597 0.000 1.270 244 K HN 0.690 nan 8.250 nan 0.000 0.431 245 A N 2.665 124.988 122.820 -0.828 0.000 2.475 245 A HA 0.786 5.106 4.320 0.000 0.000 0.301 245 A C -1.770 175.521 177.584 -0.489 0.000 1.059 245 A CA -0.716 50.984 52.037 -0.563 0.000 0.710 245 A CB 1.290 19.675 19.000 -1.026 0.000 1.288 245 A HN 0.630 nan 8.150 nan 0.000 0.408 246 W N -0.305 121.099 121.300 0.174 0.000 2.950 246 W HA 0.442 5.102 4.660 0.000 0.000 0.340 246 W C -0.518 176.185 176.519 0.308 0.000 1.139 246 W CA -0.616 56.878 57.345 0.247 0.000 1.188 246 W CB 1.556 31.199 29.460 0.305 0.000 1.426 246 W HN 1.031 nan 8.180 nan 0.000 0.531 247 C N 2.843 122.425 119.300 0.470 0.000 2.477 247 C HA -0.167 4.293 4.460 0.000 0.000 0.246 247 C C -1.501 173.637 174.990 0.245 0.000 1.104 247 C CA -1.171 58.028 59.018 0.300 0.000 2.768 247 C CB -2.712 25.172 27.740 0.242 0.000 1.654 247 C HN 0.136 nan 8.230 nan 0.000 0.366 248 P HA 0.378 nan 4.420 nan 0.000 0.272 248 P C -0.066 177.207 177.300 -0.046 0.000 1.223 248 P CA 0.547 63.678 63.100 0.052 0.000 0.784 248 P CB 0.656 32.372 31.700 0.027 0.000 0.923 249 R N 0.584 120.999 120.500 -0.142 0.000 2.799 249 R HA 0.684 5.024 4.340 0.000 0.000 0.270 249 R C -2.976 173.236 176.300 -0.147 0.000 1.010 249 R CA -2.443 53.569 56.100 -0.146 0.000 0.916 249 R CB -0.603 29.570 30.300 -0.211 0.000 1.228 249 R HN 0.152 nan 8.270 nan 0.000 0.469 250 P HA 0.160 nan 4.420 nan 0.000 0.267 250 P C -2.375 174.878 177.300 -0.079 0.000 1.200 250 P CA -0.681 62.359 63.100 -0.101 0.000 0.772 250 P CB -0.085 31.559 31.700 -0.094 0.000 0.855 251 P HA 0.223 nan 4.420 nan 0.000 0.274 251 P C -0.467 176.812 177.300 -0.035 0.000 1.231 251 P CA -0.463 62.621 63.100 -0.027 0.000 0.790 251 P CB 0.462 32.144 31.700 -0.030 0.000 0.951 252 R N 2.326 122.816 120.500 -0.017 0.000 2.446 252 R HA 0.197 4.537 4.340 0.000 0.000 0.314 252 R C 0.871 177.074 176.300 -0.161 0.000 1.003 252 R CA 0.577 56.612 56.100 -0.108 0.000 1.018 252 R CB -0.716 29.441 30.300 -0.238 0.000 0.945 252 R HN 0.553 nan 8.270 nan 0.000 0.419 253 A N 4.501 127.220 122.820 -0.167 0.000 2.021 253 A HA 0.112 4.432 4.320 0.000 0.000 0.216 253 A C 0.539 178.011 177.584 -0.187 0.000 1.163 253 A CA 0.886 52.828 52.037 -0.159 0.000 0.676 253 A CB -0.129 18.782 19.000 -0.148 0.000 0.818 253 A HN 0.586 nan 8.150 nan 0.000 0.453 254 V N -3.441 116.325 119.914 -0.247 0.000 3.177 254 V HA 0.452 4.572 4.120 0.000 0.000 0.319 254 V C -0.325 175.615 176.094 -0.257 0.000 1.125 254 V CA -1.274 60.892 62.300 -0.225 0.000 1.029 254 V CB 0.795 32.464 31.823 -0.256 0.000 1.119 254 V HN 0.395 nan 8.190 nan 0.000 0.452 255 Q N 0.119 119.819 119.800 -0.167 0.000 2.421 255 Q HA 0.303 4.643 4.340 0.000 0.000 0.255 255 Q C -1.381 174.536 176.000 -0.138 0.000 1.013 255 Q CA -0.013 55.696 55.803 -0.157 0.000 0.895 255 Q CB 0.699 29.405 28.738 -0.053 0.000 1.271 255 Q HN 0.737 nan 8.270 nan 0.000 0.460 256 Y N -0.033 120.270 120.300 0.005 0.000 2.304 256 Y HA -0.007 4.543 4.550 0.000 0.000 0.327 256 Y C 1.243 177.114 175.900 -0.048 0.000 1.209 256 Y CA 0.146 58.249 58.100 0.005 0.000 1.299 256 Y CB 1.262 39.718 38.460 -0.007 0.000 1.249 256 Y HN 0.717 nan 8.280 nan 0.000 0.519 257 S N -0.091 115.659 115.700 0.085 0.000 2.665 257 S HA 0.255 4.725 4.470 0.000 0.000 0.240 257 S C 0.002 174.261 174.600 -0.568 0.000 1.081 257 S CA 0.025 58.090 58.200 -0.226 0.000 0.887 257 S CB 0.248 63.319 63.200 -0.215 0.000 0.805 257 S HN 0.653 nan 8.310 nan 0.000 0.486 258 H N 1.487 120.622 119.070 0.108 0.000 2.946 258 H HA 0.492 5.048 4.556 0.000 0.000 0.365 258 H C -0.561 174.773 175.328 0.010 0.000 1.197 258 H CA -0.111 55.972 56.048 0.058 0.000 1.131 258 H CB 1.288 31.088 29.762 0.063 0.000 1.849 258 H HN 0.386 nan 8.280 nan 0.000 0.555 259 T N -2.495 112.129 114.554 0.117 0.000 2.868 259 T HA 0.132 4.482 4.350 0.000 0.000 0.292 259 T C 0.272 174.969 174.700 -0.005 0.000 1.028 259 T CA -0.221 61.837 62.100 -0.069 0.000 1.059 259 T CB 0.442 69.244 68.868 -0.110 0.000 0.991 259 T HN 0.854 nan 8.240 nan 0.000 0.531 260 H N -2.236 116.790 119.070 -0.074 0.000 3.010 260 H HA -0.141 4.415 4.556 0.000 0.000 0.272 260 H C 0.308 175.603 175.328 -0.054 0.000 1.151 260 H CA 1.439 57.432 56.048 -0.093 0.000 1.159 260 H CB -1.637 28.069 29.762 -0.094 0.000 1.295 260 H HN 0.901 nan 8.280 nan 0.000 0.344 261 T N -1.345 113.260 114.554 0.085 0.000 2.894 261 T HA 0.345 4.695 4.350 0.000 0.000 0.309 261 T C 1.098 175.911 174.700 0.188 0.000 1.208 261 T CA -0.122 62.055 62.100 0.128 0.000 1.016 261 T CB 1.326 70.292 68.868 0.163 0.000 1.192 261 T HN 0.244 nan 8.240 nan 0.000 0.491 262 T N 0.770 115.465 114.554 0.236 0.000 3.129 262 T HA 0.173 4.523 4.350 0.000 0.000 0.251 262 T C 0.726 175.633 174.700 0.345 0.000 1.117 262 T CA -0.281 62.013 62.100 0.323 0.000 1.034 262 T CB -0.458 68.623 68.868 0.356 0.000 0.968 262 T HN 0.481 nan 8.240 nan 0.000 0.526 263 N N 3.026 121.887 118.700 0.268 0.000 2.292 263 N HA 0.252 4.992 4.740 0.000 0.000 0.242 263 N C -0.468 175.195 175.510 0.255 0.000 1.243 263 N CA 0.256 53.420 53.050 0.191 0.000 0.851 263 N CB 0.001 38.597 38.487 0.182 0.000 1.093 263 N HN 0.733 nan 8.380 nan 0.000 0.450 264 Y N -2.488 117.872 120.300 0.101 0.000 2.705 264 Y HA 0.619 5.169 4.550 0.000 0.000 0.332 264 Y C -1.078 174.849 175.900 0.045 0.000 1.221 264 Y CA -1.385 56.749 58.100 0.055 0.000 1.059 264 Y CB 1.254 39.731 38.460 0.028 0.000 1.298 264 Y HN 0.439 nan 8.280 nan 0.000 0.459 265 K N 1.871 122.411 120.400 0.232 0.000 2.422 265 K HA 0.777 5.097 4.320 0.000 0.000 0.251 265 K C -1.938 174.776 176.600 0.190 0.000 0.933 265 K CA -0.789 55.571 56.287 0.122 0.000 0.798 265 K CB 2.833 35.370 32.500 0.063 0.000 1.238 265 K HN 0.773 nan 8.250 nan 0.000 0.428 266 L N 1.942 123.249 121.223 0.140 0.000 2.346 266 L HA 0.383 4.723 4.340 0.000 0.000 0.274 266 L C 0.193 177.094 176.870 0.050 0.000 1.007 266 L CA -0.754 54.155 54.840 0.115 0.000 0.818 266 L CB 2.342 44.490 42.059 0.148 0.000 1.284 266 L HN 1.012 nan 8.230 nan 0.000 0.424 267 S N -0.296 115.416 115.700 0.019 0.000 2.713 267 S HA 0.234 4.704 4.470 0.000 0.000 0.277 267 S C 1.108 175.708 174.600 -0.000 0.000 1.168 267 S CA -0.043 58.156 58.200 -0.002 0.000 0.994 267 S CB 1.474 64.655 63.200 -0.031 0.000 1.054 267 S HN 0.684 nan 8.310 nan 0.000 0.555 268 S N -0.205 115.493 115.700 -0.003 0.000 2.402 268 S HA -0.050 4.420 4.470 0.000 0.000 0.229 268 S C 0.359 174.963 174.600 0.007 0.000 1.021 268 S CA 0.692 58.896 58.200 0.007 0.000 0.974 268 S CB -0.755 62.450 63.200 0.008 0.000 0.800 268 S HN 0.813 nan 8.310 nan 0.000 0.484 269 E N 1.985 122.168 120.200 -0.029 0.000 2.261 269 E HA 0.281 4.631 4.350 0.000 0.000 0.239 269 E C 0.995 177.504 176.600 -0.151 0.000 0.991 269 E CA -0.249 56.117 56.400 -0.056 0.000 0.847 269 E CB 1.219 30.853 29.700 -0.110 0.000 1.223 269 E HN 0.341 nan 8.360 nan 0.000 0.446 270 V N 0.330 120.225 119.914 -0.033 0.000 2.546 270 V HA -0.346 3.774 4.120 0.000 0.000 0.254 270 V C 2.136 178.202 176.094 -0.047 0.000 1.076 270 V CA 2.081 64.364 62.300 -0.028 0.000 1.087 270 V CB -0.957 30.880 31.823 0.024 0.000 0.674 270 V HN 0.786 nan 8.190 nan 0.000 0.470 271 H N 0.707 119.774 119.070 -0.006 0.000 2.518 271 H HA -0.053 4.503 4.556 0.000 0.000 0.289 271 H C 1.572 176.891 175.328 -0.014 0.000 1.051 271 H CA 1.538 57.578 56.048 -0.013 0.000 1.280 271 H CB -0.596 29.160 29.762 -0.011 0.000 1.380 271 H HN 0.508 nan 8.280 nan 0.000 0.566 272 N N 1.054 119.477 118.700 -0.462 0.000 2.446 272 N HA -0.070 4.670 4.740 0.000 0.000 0.179 272 N C 0.901 176.331 175.510 -0.132 0.000 1.054 272 N CA 0.564 53.446 53.050 -0.281 0.000 0.905 272 N CB 0.098 38.394 38.487 -0.318 0.000 0.973 272 N HN 0.509 nan 8.380 nan 0.000 0.448 273 D N 0.671 121.004 120.400 -0.111 0.000 2.289 273 D HA -0.010 4.630 4.640 0.000 0.000 0.207 273 D C 1.019 177.276 176.300 -0.071 0.000 0.966 273 D CA 0.381 54.338 54.000 -0.072 0.000 0.868 273 D CB 0.788 41.559 40.800 -0.050 0.000 0.943 273 D HN 0.121 nan 8.370 nan 0.000 0.514 274 V N -2.374 117.505 119.914 -0.058 0.000 2.994 274 V HA 0.704 4.824 4.120 0.000 0.000 0.318 274 V C 0.990 177.064 176.094 -0.034 0.000 1.085 274 V CA -0.792 61.474 62.300 -0.057 0.000 0.998 274 V CB 1.623 33.414 31.823 -0.052 0.000 1.063 274 V HN -0.116 nan 8.190 nan 0.000 0.447 275 A N 1.732 124.529 122.820 -0.038 0.000 2.235 275 A HA 0.338 4.658 4.320 0.000 0.000 0.208 275 A C 0.897 178.476 177.584 -0.010 0.000 1.172 275 A CA 0.237 52.260 52.037 -0.024 0.000 0.786 275 A CB -0.880 18.102 19.000 -0.030 0.000 0.804 275 A HN 0.763 nan 8.150 nan 0.000 0.479 276 I N 1.349 121.917 120.570 -0.005 0.000 2.587 276 I HA 0.027 4.197 4.170 0.000 0.000 0.284 276 I C 0.353 176.483 176.117 0.021 0.000 1.134 276 I CA 0.100 61.402 61.300 0.003 0.000 1.410 276 I CB 0.390 38.392 38.000 0.003 0.000 1.392 276 I HN 0.218 nan 8.210 nan 0.000 0.545 277 R N 7.061 127.567 120.500 0.010 0.000 2.221 277 R HA 0.351 4.691 4.340 0.000 0.000 0.327 277 R C -2.216 174.080 176.300 -0.006 0.000 1.033 277 R CA -1.697 54.411 56.100 0.012 0.000 0.887 277 R CB 0.334 30.637 30.300 0.004 0.000 1.057 277 R HN 0.348 nan 8.270 nan 0.000 0.455 278 P HA -0.022 nan 4.420 nan 0.000 0.262 278 P C -0.502 176.768 177.300 -0.050 0.000 1.182 278 P CA 0.270 63.332 63.100 -0.064 0.000 0.761 278 P CB 0.572 32.181 31.700 -0.153 0.000 0.795 279 R N 1.559 122.033 120.500 -0.044 0.000 2.500 279 R HA 0.259 4.599 4.340 0.000 0.000 0.277 279 R C 1.201 177.478 176.300 -0.039 0.000 1.026 279 R CA -0.459 55.621 56.100 -0.035 0.000 1.058 279 R CB 0.440 30.724 30.300 -0.027 0.000 1.078 279 R HN 0.400 nan 8.270 nan 0.000 0.509 280 T N 1.213 115.748 114.554 -0.032 0.000 2.812 280 T HA -0.102 4.249 4.350 0.000 0.000 0.264 280 T C 0.270 174.953 174.700 -0.027 0.000 1.042 280 T CA 1.458 63.540 62.100 -0.031 0.000 1.140 280 T CB -0.191 68.662 68.868 -0.024 0.000 0.870 280 T HN 0.821 nan 8.240 nan 0.000 0.445 281 N N -1.484 117.203 118.700 -0.023 0.000 3.355 281 N HA 0.204 4.944 4.740 0.000 0.000 0.238 281 N C 0.014 175.514 175.510 -0.017 0.000 1.466 281 N CA -0.730 52.308 53.050 -0.020 0.000 0.882 281 N CB 0.087 38.563 38.487 -0.017 0.000 1.406 281 N HN -0.117 nan 8.380 nan 0.000 0.500 282 L N -0.816 120.398 121.223 -0.015 0.000 2.187 282 L HA -0.088 4.252 4.340 0.000 0.000 0.213 282 L C 1.664 178.526 176.870 -0.012 0.000 1.100 282 L CA 1.951 56.783 54.840 -0.014 0.000 0.765 282 L CB -0.652 41.400 42.059 -0.012 0.000 0.904 282 L HN 0.929 nan 8.230 nan 0.000 0.437 283 T N -6.145 108.402 114.554 -0.012 0.000 3.086 283 T HA 0.047 4.397 4.350 0.000 0.000 0.250 283 T C 0.796 175.490 174.700 -0.011 0.000 1.074 283 T CA -0.142 61.952 62.100 -0.011 0.000 0.988 283 T CB -0.185 68.677 68.868 -0.010 0.000 0.988 283 T HN -0.001 nan 8.240 nan 0.000 0.530 284 T N 4.270 118.816 114.554 -0.013 0.000 2.739 284 T HA 0.509 4.859 4.350 0.000 0.000 0.298 284 T C 0.757 175.449 174.700 -0.013 0.000 0.929 284 T CA -0.618 61.474 62.100 -0.013 0.000 1.014 284 T CB 0.762 69.621 68.868 -0.014 0.000 0.914 284 T HN 0.425 nan 8.240 nan 0.000 0.509 285 V N 0.000 119.907 119.914 -0.011 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 285 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556