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 1k3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE PEGPEIRRAA DNLEAAIKGK PLTDVWFAFP QLKTYQSQLI GQHVTHVETR DATA SEQUENCE GKALLTHFSN DLTLYSHNQL YGVWRVVDTG EEPQTTRVLR VKLQTADKTI DATA SEQUENCE LLYSASDIEM LRPEQLTTHP FLQRVGPDVL DPNLTPEVVK ERLLSPRFRN DATA SEQUENCE RQFAGLLLDQ AFLAGLGNYL RVEILWQVGL TGNHKAKDLN AAQLDALAHA DATA SEQUENCE LLEIPRFSYA TRGQXXXXXX XXALFRFKVF HRDGEPCERC GSIIEKTTLS DATA SEQUENCE SRPFYWCPGC QH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.327 177.300 0.046 0.000 1.155 1 P CA 0.000 63.158 63.100 0.097 0.000 0.800 1 P CB 0.000 31.739 31.700 0.065 0.000 0.726 2 E N 0.084 120.313 120.200 0.049 0.000 2.601 2 E HA 0.507 4.857 4.350 0.000 0.000 0.250 2 E C 1.294 177.853 176.600 -0.069 0.000 1.099 2 E CA -0.611 55.757 56.400 -0.053 0.000 0.968 2 E CB 0.727 30.298 29.700 -0.214 0.000 1.290 2 E HN 0.518 nan 8.360 nan 0.000 0.505 3 G N 1.038 109.773 108.800 -0.108 0.000 2.476 3 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 3 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 3 G C -1.050 173.785 174.900 -0.109 0.000 1.164 3 G CA 0.899 45.930 45.100 -0.114 0.000 0.768 3 G HN 0.342 nan 8.290 nan 0.000 0.560 4 P HA -0.026 nan 4.420 nan 0.000 0.215 4 P C 1.480 178.822 177.300 0.070 0.000 1.153 4 P CA 1.364 64.468 63.100 0.006 0.000 0.853 4 P CB 0.051 31.762 31.700 0.018 0.000 0.788 5 E N -0.992 119.237 120.200 0.047 0.000 2.107 5 E HA -0.095 4.255 4.350 0.000 0.000 0.191 5 E C 1.927 178.550 176.600 0.039 0.000 0.982 5 E CA 0.820 57.254 56.400 0.057 0.000 0.809 5 E CB -0.821 28.923 29.700 0.073 0.000 0.756 5 E HN 0.153 nan 8.360 nan 0.000 0.459 6 I N 0.505 121.073 120.570 -0.004 0.000 2.353 6 I HA -0.119 4.051 4.170 0.000 0.000 0.248 6 I C 2.227 178.314 176.117 -0.050 0.000 1.119 6 I CA 0.918 62.200 61.300 -0.029 0.000 1.417 6 I CB -0.665 37.285 38.000 -0.084 0.000 1.078 6 I HN 0.038 nan 8.210 nan 0.000 0.421 7 R N 1.434 121.888 120.500 -0.076 0.000 2.092 7 R HA -0.081 4.259 4.340 0.000 0.000 0.231 7 R C 2.351 178.700 176.300 0.081 0.000 1.119 7 R CA 1.308 57.345 56.100 -0.106 0.000 0.970 7 R CB -0.295 29.767 30.300 -0.395 0.000 0.864 7 R HN 0.205 nan 8.270 nan 0.000 0.440 8 R N -0.382 120.232 120.500 0.189 0.000 2.091 8 R HA -0.081 4.259 4.340 0.000 0.000 0.238 8 R C 2.251 178.583 176.300 0.053 0.000 1.136 8 R CA 1.633 57.828 56.100 0.158 0.000 0.959 8 R CB -0.513 29.844 30.300 0.096 0.000 0.856 8 R HN 0.304 nan 8.270 nan 0.000 0.437 9 A N 1.127 123.962 122.820 0.025 0.000 1.877 9 A HA -0.148 4.172 4.320 0.000 0.000 0.216 9 A C 2.385 179.903 177.584 -0.111 0.000 1.186 9 A CA 1.778 53.808 52.037 -0.012 0.000 0.620 9 A CB -0.857 18.167 19.000 0.040 0.000 0.822 9 A HN 0.416 nan 8.150 nan 0.000 0.443 10 A N 0.012 122.756 122.820 -0.126 0.000 1.908 10 A HA -0.220 4.100 4.320 0.000 0.000 0.218 10 A C 1.753 179.263 177.584 -0.122 0.000 1.181 10 A CA 2.022 53.949 52.037 -0.184 0.000 0.627 10 A CB -0.688 18.221 19.000 -0.152 0.000 0.818 10 A HN 0.482 nan 8.150 nan 0.000 0.445 11 D N -0.080 120.296 120.400 -0.040 0.000 2.123 11 D HA -0.149 4.491 4.640 0.000 0.000 0.196 11 D C 1.728 178.004 176.300 -0.040 0.000 0.992 11 D CA 1.549 55.542 54.000 -0.011 0.000 0.833 11 D CB -0.623 40.209 40.800 0.052 0.000 0.954 11 D HN 0.679 nan 8.370 nan 0.000 0.455 12 N N -0.039 118.633 118.700 -0.048 0.000 2.166 12 N HA -0.058 4.682 4.740 0.000 0.000 0.186 12 N C 1.945 177.403 175.510 -0.086 0.000 1.019 12 N CA 0.398 53.418 53.050 -0.050 0.000 0.856 12 N CB 0.002 38.473 38.487 -0.026 0.000 0.993 12 N HN 0.121 nan 8.380 nan 0.000 0.426 13 L N 1.098 122.223 121.223 -0.163 0.000 2.046 13 L HA -0.144 4.196 4.340 0.000 0.000 0.208 13 L C 2.116 178.894 176.870 -0.154 0.000 1.077 13 L CA 1.259 55.961 54.840 -0.230 0.000 0.747 13 L CB -0.465 41.319 42.059 -0.459 0.000 0.896 13 L HN 0.247 nan 8.230 nan 0.000 0.432 14 E N 0.468 120.593 120.200 -0.125 0.000 2.051 14 E HA -0.213 4.137 4.350 0.000 0.000 0.192 14 E C 2.349 178.915 176.600 -0.056 0.000 0.991 14 E CA 1.194 57.546 56.400 -0.080 0.000 0.799 14 E CB -0.180 29.490 29.700 -0.050 0.000 0.748 14 E HN 0.485 nan 8.360 nan 0.000 0.449 15 A N 1.438 124.229 122.820 -0.047 0.000 1.940 15 A HA -0.161 4.159 4.320 0.000 0.000 0.219 15 A C 2.341 179.907 177.584 -0.031 0.000 1.176 15 A CA 1.845 53.862 52.037 -0.033 0.000 0.631 15 A CB -0.547 18.437 19.000 -0.027 0.000 0.814 15 A HN 0.303 nan 8.150 nan 0.000 0.446 16 A N -0.129 122.669 122.820 -0.036 0.000 1.872 16 A HA 0.172 4.492 4.320 0.000 0.000 0.214 16 A C 1.866 179.438 177.584 -0.020 0.000 1.187 16 A CA 1.546 53.569 52.037 -0.023 0.000 0.614 16 A CB -0.389 18.599 19.000 -0.020 0.000 0.826 16 A HN 1.154 nan 8.150 nan 0.000 0.442 17 I N -4.697 115.856 120.570 -0.029 0.000 4.541 17 I HA 0.345 4.515 4.170 0.000 0.000 0.337 17 I C 0.268 176.381 176.117 -0.006 0.000 1.338 17 I CA -0.436 60.860 61.300 -0.007 0.000 1.244 17 I CB 0.117 38.124 38.000 0.012 0.000 1.417 17 I HN -0.024 nan 8.210 nan 0.000 0.501 18 K N 2.553 122.935 120.400 -0.030 0.000 2.484 18 K HA 0.254 4.574 4.320 0.000 0.000 0.280 18 K C 1.304 177.883 176.600 -0.034 0.000 1.013 18 K CA 1.501 57.768 56.287 -0.032 0.000 1.029 18 K CB 0.227 32.690 32.500 -0.061 0.000 0.902 18 K HN 0.546 nan 8.250 nan 0.000 0.481 19 G N 3.244 112.040 108.800 -0.007 0.000 2.205 19 G HA2 -0.294 3.666 3.960 0.000 0.000 0.261 19 G HA3 -0.294 3.666 3.960 0.000 0.000 0.261 19 G C -0.367 174.433 174.900 -0.166 0.000 0.980 19 G CA 0.407 45.422 45.100 -0.141 0.000 0.632 19 G HN 0.607 nan 8.290 nan 0.000 0.533 20 K N 1.528 121.915 120.400 -0.022 0.000 2.201 20 K HA 0.468 4.788 4.320 0.000 0.000 0.278 20 K C -2.555 174.086 176.600 0.068 0.000 1.027 20 K CA -1.962 54.321 56.287 -0.006 0.000 0.909 20 K CB 1.486 33.990 32.500 0.007 0.000 1.062 20 K HN 0.004 nan 8.250 nan 0.000 0.465 21 P HA -0.032 nan 4.420 nan 0.000 0.265 21 P C -0.688 176.665 177.300 0.088 0.000 1.193 21 P CA 0.107 63.268 63.100 0.102 0.000 0.765 21 P CB 0.398 32.135 31.700 0.062 0.000 0.823 22 L N 2.922 124.206 121.223 0.103 0.000 2.361 22 L HA 0.148 4.488 4.340 0.000 0.000 0.278 22 L C 1.731 178.630 176.870 0.048 0.000 1.113 22 L CA 0.129 55.014 54.840 0.076 0.000 0.849 22 L CB 0.303 42.407 42.059 0.074 0.000 1.155 22 L HN 0.479 nan 8.230 nan 0.000 0.452 23 T N -2.407 112.170 114.554 0.037 0.000 3.051 23 T HA 0.114 4.464 4.350 0.000 0.000 0.255 23 T C 0.241 174.954 174.700 0.021 0.000 1.085 23 T CA -0.009 62.106 62.100 0.026 0.000 1.109 23 T CB 0.200 69.081 68.868 0.020 0.000 0.921 23 T HN 0.507 nan 8.240 nan 0.000 0.488 24 D N -0.482 119.930 120.400 0.020 0.000 2.655 24 D HA 0.566 5.206 4.640 0.000 0.000 0.229 24 D C -1.846 174.458 176.300 0.007 0.000 1.229 24 D CA -0.529 53.482 54.000 0.017 0.000 0.807 24 D CB 2.481 43.290 40.800 0.014 0.000 1.514 24 D HN 0.002 nan 8.370 nan 0.000 0.444 25 V N 2.724 122.636 119.914 -0.003 0.000 2.668 25 V HA 0.626 4.746 4.120 0.000 0.000 0.304 25 V C -1.327 174.717 176.094 -0.084 0.000 1.071 25 V CA -0.762 61.483 62.300 -0.091 0.000 0.894 25 V CB 1.959 33.716 31.823 -0.109 0.000 1.008 25 V HN 0.672 nan 8.190 nan 0.000 0.425 26 W N 6.064 127.080 121.300 -0.473 0.000 2.998 26 W HA 0.813 5.474 4.660 0.000 0.000 0.335 26 W C -2.099 174.023 176.519 -0.662 0.000 1.110 26 W CA -0.760 56.347 57.345 -0.396 0.000 1.230 26 W CB 1.857 31.190 29.460 -0.212 0.000 1.405 26 W HN 0.398 nan 8.180 nan 0.000 0.493 27 F N 4.152 123.572 119.950 -0.883 0.000 2.520 27 F HA 0.542 5.069 4.527 0.000 0.000 0.322 27 F C 1.064 175.889 175.800 -1.624 0.000 1.103 27 F CA -0.470 56.943 58.000 -0.978 0.000 0.926 27 F CB 1.699 40.431 39.000 -0.446 0.000 1.154 27 F HN 0.518 nan 8.300 nan 0.000 0.453 28 A N 2.274 124.327 122.820 -1.279 0.000 1.930 28 A HA -0.013 4.307 4.320 0.000 0.000 0.217 28 A C 0.615 178.075 177.584 -0.206 0.000 1.175 28 A CA 1.001 52.575 52.037 -0.772 0.000 0.627 28 A CB -0.555 18.271 19.000 -0.290 0.000 0.815 28 A HN 0.428 nan 8.150 nan 0.000 0.443 29 F N -0.008 119.837 119.950 -0.174 0.000 2.504 29 F HA 0.296 4.823 4.527 0.000 0.000 0.369 29 F C -1.450 174.294 175.800 -0.094 0.000 1.082 29 F CA -2.471 55.473 58.000 -0.092 0.000 1.216 29 F CB 0.070 39.032 39.000 -0.062 0.000 1.108 29 F HN 0.034 nan 8.300 nan 0.000 0.554 30 P HA -0.222 nan 4.420 nan 0.000 0.216 30 P C 1.490 178.801 177.300 0.019 0.000 1.150 30 P CA 1.518 64.643 63.100 0.041 0.000 0.843 30 P CB 0.030 31.744 31.700 0.024 0.000 0.787 31 Q N -0.632 119.188 119.800 0.033 0.000 2.435 31 Q HA -0.034 4.306 4.340 0.000 0.000 0.207 31 Q C 1.590 177.594 176.000 0.006 0.000 0.956 31 Q CA 1.113 56.919 55.803 0.004 0.000 0.917 31 Q CB -0.807 27.935 28.738 0.006 0.000 0.997 31 Q HN 0.334 nan 8.270 nan 0.000 0.497 32 L N 0.064 121.297 121.223 0.017 0.000 2.616 32 L HA 0.153 4.493 4.340 0.000 0.000 0.229 32 L C 2.027 178.889 176.870 -0.012 0.000 1.110 32 L CA -0.027 54.782 54.840 -0.050 0.000 0.884 32 L CB 0.076 41.902 42.059 -0.388 0.000 1.115 32 L HN 0.041 nan 8.230 nan 0.000 0.481 33 K N -0.280 120.119 120.400 -0.003 0.000 2.280 33 K HA -0.145 4.175 4.320 0.000 0.000 0.202 33 K C 2.011 178.601 176.600 -0.017 0.000 1.047 33 K CA 1.431 57.737 56.287 0.032 0.000 0.942 33 K CB -0.151 32.341 32.500 -0.014 0.000 0.739 33 K HN 0.127 nan 8.250 nan 0.000 0.457 34 T N -0.012 114.438 114.554 -0.174 0.000 2.929 34 T HA -0.142 4.208 4.350 0.000 0.000 0.271 34 T C 1.268 175.780 174.700 -0.314 0.000 1.085 34 T CA 1.127 63.053 62.100 -0.291 0.000 1.125 34 T CB -0.126 68.481 68.868 -0.436 0.000 0.874 34 T HN 0.194 nan 8.240 nan 0.000 0.494 35 Y N 1.319 121.622 120.300 0.005 0.000 2.544 35 Y HA 0.214 4.764 4.550 0.000 0.000 0.286 35 Y C 2.512 178.472 175.900 0.099 0.000 1.141 35 Y CA -0.036 58.077 58.100 0.021 0.000 1.299 35 Y CB -0.335 38.094 38.460 -0.052 0.000 1.030 35 Y HN 0.359 nan 8.280 nan 0.000 0.543 36 Q N -0.072 119.873 119.800 0.242 0.000 2.020 36 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 36 Q C 2.484 178.530 176.000 0.077 0.000 0.982 36 Q CA 2.236 58.136 55.803 0.161 0.000 0.838 36 Q CB -0.372 28.434 28.738 0.115 0.000 0.899 36 Q HN 0.535 nan 8.270 nan 0.000 0.423 37 S N 0.395 116.126 115.700 0.052 0.000 2.382 37 S HA -0.258 4.212 4.470 0.000 0.000 0.228 37 S C 1.982 176.598 174.600 0.026 0.000 1.027 37 S CA 1.309 59.527 58.200 0.031 0.000 0.991 37 S CB -0.325 62.886 63.200 0.018 0.000 0.823 37 S HN 0.341 nan 8.310 nan 0.000 0.469 38 Q N 0.568 120.389 119.800 0.036 0.000 2.181 38 Q HA 0.013 4.354 4.340 0.000 0.000 0.205 38 Q C 1.854 177.857 176.000 0.005 0.000 0.980 38 Q CA 1.396 57.221 55.803 0.036 0.000 0.862 38 Q CB -0.188 28.602 28.738 0.086 0.000 0.905 38 Q HN 0.650 nan 8.270 nan 0.000 0.429 39 L N 0.002 121.213 121.223 -0.021 0.000 2.554 39 L HA 0.226 4.566 4.340 0.000 0.000 0.225 39 L C 0.381 177.216 176.870 -0.058 0.000 1.104 39 L CA -0.422 54.346 54.840 -0.119 0.000 0.866 39 L CB 0.423 42.305 42.059 -0.295 0.000 1.047 39 L HN 0.140 nan 8.230 nan 0.000 0.468 40 I N 0.678 121.240 120.570 -0.013 0.000 2.683 40 I HA 0.023 4.193 4.170 0.000 0.000 0.286 40 I C 1.458 177.588 176.117 0.021 0.000 1.175 40 I CA 0.969 62.275 61.300 0.009 0.000 1.429 40 I CB 0.471 38.481 38.000 0.017 0.000 1.371 40 I HN 0.345 nan 8.210 nan 0.000 0.569 41 G N 3.899 112.722 108.800 0.039 0.000 2.225 41 G HA2 -0.197 3.763 3.960 0.000 0.000 0.254 41 G HA3 -0.197 3.763 3.960 0.000 0.000 0.254 41 G C 0.381 175.333 174.900 0.085 0.000 0.988 41 G CA -0.398 44.737 45.100 0.057 0.000 0.625 41 G HN 0.540 nan 8.290 nan 0.000 0.527 42 Q N 0.834 120.670 119.800 0.060 0.000 2.308 42 Q HA 0.523 4.863 4.340 0.000 0.000 0.207 42 Q C 0.535 176.623 176.000 0.146 0.000 1.035 42 Q CA 0.165 56.001 55.803 0.054 0.000 1.008 42 Q CB 0.791 29.517 28.738 -0.020 0.000 1.168 42 Q HN 0.890 nan 8.270 nan 0.000 0.565 43 H N -3.289 115.866 119.070 0.142 0.000 2.980 43 H HA 0.460 5.016 4.556 0.000 0.000 0.367 43 H C -0.860 174.601 175.328 0.222 0.000 1.206 43 H CA -0.998 55.140 56.048 0.151 0.000 1.126 43 H CB 0.417 30.220 29.762 0.067 0.000 1.838 43 H HN 0.212 nan 8.280 nan 0.000 0.552 44 V N 2.404 122.477 119.914 0.265 0.000 2.521 44 V HA -0.030 4.090 4.120 0.000 0.000 0.286 44 V C 1.663 177.807 176.094 0.083 0.000 1.034 44 V CA 0.874 63.214 62.300 0.066 0.000 1.045 44 V CB 0.905 32.713 31.823 -0.025 0.000 0.974 44 V HN 1.032 nan 8.190 nan 0.000 0.480 45 T N 1.392 115.940 114.554 -0.009 0.000 3.031 45 T HA 0.149 4.499 4.350 0.000 0.000 0.254 45 T C 0.400 174.873 174.700 -0.380 0.000 1.060 45 T CA 0.491 62.530 62.100 -0.100 0.000 1.135 45 T CB 0.047 68.889 68.868 -0.044 0.000 0.896 45 T HN 0.753 nan 8.240 nan 0.000 0.472 46 H N -1.346 117.720 119.070 -0.007 0.000 3.060 46 H HA 0.570 5.126 4.556 0.000 0.000 0.330 46 H C -1.855 173.463 175.328 -0.017 0.000 1.305 46 H CA -0.968 55.068 56.048 -0.019 0.000 1.209 46 H CB 1.754 31.495 29.762 -0.035 0.000 1.913 46 H HN 0.012 nan 8.280 nan 0.000 0.534 47 V N 1.624 121.584 119.914 0.076 0.000 2.313 47 V HA 0.198 4.318 4.120 0.000 0.000 0.278 47 V C 0.141 176.234 176.094 -0.001 0.000 1.017 47 V CA -0.518 61.761 62.300 -0.036 0.000 0.823 47 V CB 1.043 32.768 31.823 -0.163 0.000 1.010 47 V HN 0.691 nan 8.190 nan 0.000 0.443 48 E N 3.599 123.830 120.200 0.052 0.000 2.313 48 E HA 0.574 4.924 4.350 0.000 0.000 0.272 48 E C -0.310 176.263 176.600 -0.045 0.000 1.038 48 E CA -0.379 56.038 56.400 0.029 0.000 0.863 48 E CB 1.341 31.142 29.700 0.168 0.000 1.060 48 E HN 0.759 nan 8.360 nan 0.000 0.402 49 T N 1.529 116.046 114.554 -0.062 0.000 2.876 49 T HA 0.567 4.917 4.350 0.000 0.000 0.289 49 T C -0.376 174.293 174.700 -0.051 0.000 1.014 49 T CA -1.071 60.981 62.100 -0.080 0.000 0.986 49 T CB 1.284 70.082 68.868 -0.117 0.000 1.021 49 T HN 0.441 nan 8.240 nan 0.000 0.458 50 R N 1.797 122.288 120.500 -0.015 0.000 2.407 50 R HA 0.570 4.910 4.340 0.000 0.000 0.298 50 R C 1.081 177.414 176.300 0.054 0.000 1.166 50 R CA -0.320 55.790 56.100 0.017 0.000 1.006 50 R CB 1.141 31.477 30.300 0.062 0.000 1.145 50 R HN 1.204 nan 8.270 nan 0.000 0.538 51 G N 2.855 111.650 108.800 -0.009 0.000 2.622 51 G HA2 -0.429 3.532 3.960 0.000 0.000 0.307 51 G HA3 -0.429 3.532 3.960 0.000 0.000 0.307 51 G C 0.532 175.406 174.900 -0.042 0.000 1.226 51 G CA 0.415 45.516 45.100 0.001 0.000 0.997 51 G HN 0.564 nan 8.290 nan 0.000 0.551 52 K N 1.507 121.881 120.400 -0.042 0.000 2.444 52 K HA 0.545 4.865 4.320 0.000 0.000 0.193 52 K C 1.148 177.442 176.600 -0.510 0.000 1.024 52 K CA 0.527 56.644 56.287 -0.284 0.000 1.077 52 K CB 0.371 32.670 32.500 -0.334 0.000 0.833 52 K HN 0.745 nan 8.250 nan 0.000 0.517 53 A N 1.530 124.224 122.820 -0.210 0.000 2.366 53 A HA 0.347 4.667 4.320 0.000 0.000 0.272 53 A C -0.733 176.712 177.584 -0.232 0.000 1.135 53 A CA -0.384 51.498 52.037 -0.258 0.000 0.804 53 A CB 0.222 19.303 19.000 0.135 0.000 1.064 53 A HN 0.301 nan 8.150 nan 0.000 0.499 54 L N 3.226 124.257 121.223 -0.320 0.000 2.322 54 L HA 0.645 4.985 4.340 0.000 0.000 0.281 54 L C -1.219 175.518 176.870 -0.221 0.000 1.014 54 L CA -0.558 54.162 54.840 -0.201 0.000 0.815 54 L CB 1.207 43.200 42.059 -0.110 0.000 1.247 54 L HN 0.659 nan 8.230 nan 0.000 0.421 55 L N 4.873 125.977 121.223 -0.198 0.000 2.353 55 L HA 0.386 4.726 4.340 0.000 0.000 0.270 55 L C -0.403 176.231 176.870 -0.394 0.000 1.003 55 L CA -0.363 54.304 54.840 -0.287 0.000 0.862 55 L CB 1.600 43.491 42.059 -0.279 0.000 1.221 55 L HN 0.540 nan 8.230 nan 0.000 0.430 56 T N 1.864 116.185 114.554 -0.388 0.000 2.794 56 T HA 0.238 4.588 4.350 0.000 0.000 0.304 56 T C 0.029 174.281 174.700 -0.746 0.000 0.973 56 T CA -0.363 61.448 62.100 -0.482 0.000 0.972 56 T CB -0.387 68.241 68.868 -0.399 0.000 0.952 56 T HN 0.262 nan 8.240 nan 0.000 0.509 57 H N 3.091 121.905 119.070 -0.426 0.000 2.646 57 H HA 0.279 4.835 4.556 0.000 0.000 0.325 57 H C -0.221 174.822 175.328 -0.475 0.000 1.075 57 H CA 0.003 55.848 56.048 -0.339 0.000 1.421 57 H CB 0.502 30.203 29.762 -0.101 0.000 1.461 57 H HN 0.411 nan 8.280 nan 0.000 0.525 58 F N -0.199 119.800 119.950 0.081 0.000 2.497 58 F HA 0.080 4.607 4.527 0.000 0.000 0.331 58 F C 1.765 177.521 175.800 -0.073 0.000 1.060 58 F CA -0.831 57.160 58.000 -0.015 0.000 0.989 58 F CB 1.080 40.071 39.000 -0.015 0.000 1.245 58 F HN 0.450 nan 8.300 nan 0.000 0.486 59 S N -0.472 115.213 115.700 -0.024 0.000 2.555 59 S HA -0.141 4.329 4.470 0.000 0.000 0.230 59 S C 0.770 175.349 174.600 -0.036 0.000 0.978 59 S CA 0.858 58.941 58.200 -0.195 0.000 0.934 59 S CB -0.840 61.949 63.200 -0.684 0.000 0.766 59 S HN 0.708 nan 8.310 nan 0.000 0.533 60 N N 0.548 119.273 118.700 0.041 0.000 2.273 60 N HA 0.122 4.862 4.740 0.000 0.000 0.231 60 N C -0.379 175.178 175.510 0.078 0.000 1.134 60 N CA 0.143 53.223 53.050 0.050 0.000 0.856 60 N CB -0.364 38.147 38.487 0.039 0.000 1.068 60 N HN 0.088 nan 8.380 nan 0.000 0.510 61 D N -0.543 119.917 120.400 0.100 0.000 3.028 61 D HA -0.153 4.487 4.640 0.000 0.000 0.207 61 D C -0.434 175.943 176.300 0.129 0.000 1.100 61 D CA 0.542 54.606 54.000 0.107 0.000 0.995 61 D CB -1.134 39.710 40.800 0.073 0.000 1.108 61 D HN 0.394 nan 8.370 nan 0.000 0.421 62 L N 0.180 121.499 121.223 0.159 0.000 2.439 62 L HA 0.384 4.725 4.340 0.000 0.000 0.261 62 L C 0.810 177.820 176.870 0.233 0.000 1.153 62 L CA 0.354 55.287 54.840 0.156 0.000 0.808 62 L CB 1.219 43.343 42.059 0.108 0.000 1.126 62 L HN -0.176 nan 8.230 nan 0.000 0.460 63 T N 2.436 117.057 114.554 0.113 0.000 2.937 63 T HA 0.329 4.679 4.350 0.000 0.000 0.297 63 T C -0.734 173.965 174.700 -0.002 0.000 0.991 63 T CA -0.472 61.597 62.100 -0.051 0.000 0.990 63 T CB 1.624 70.373 68.868 -0.198 0.000 0.991 63 T HN 0.219 nan 8.240 nan 0.000 0.440 64 L N 4.536 125.783 121.223 0.039 0.000 2.361 64 L HA 0.459 4.799 4.340 0.000 0.000 0.278 64 L C -0.744 176.154 176.870 0.046 0.000 1.113 64 L CA -0.389 54.520 54.840 0.116 0.000 0.849 64 L CB -0.005 42.236 42.059 0.304 0.000 1.155 64 L HN 0.689 nan 8.230 nan 0.000 0.452 65 Y N 5.218 125.485 120.300 -0.054 0.000 2.327 65 Y HA 0.603 5.153 4.550 0.000 0.000 0.336 65 Y C -0.189 175.724 175.900 0.022 0.000 1.035 65 Y CA -0.153 57.905 58.100 -0.070 0.000 1.165 65 Y CB 0.985 39.348 38.460 -0.162 0.000 1.181 65 Y HN 0.749 nan 8.280 nan 0.000 0.494 66 S N 5.682 121.138 115.700 -0.406 0.000 2.549 66 S HA 0.439 4.909 4.470 0.000 0.000 0.280 66 S C -1.805 172.548 174.600 -0.411 0.000 1.109 66 S CA -0.840 57.221 58.200 -0.233 0.000 0.905 66 S CB 1.815 65.040 63.200 0.042 0.000 1.081 66 S HN 0.857 nan 8.310 nan 0.000 0.477 67 H N 1.197 120.072 119.070 -0.324 0.000 2.782 67 H HA 0.460 5.016 4.556 0.000 0.000 0.347 67 H C -0.250 174.965 175.328 -0.189 0.000 1.038 67 H CA -0.603 55.265 56.048 -0.300 0.000 1.255 67 H CB 1.643 31.202 29.762 -0.339 0.000 1.623 67 H HN 0.900 nan 8.280 nan 0.000 0.525 68 N N 3.189 121.863 118.700 -0.044 0.000 2.463 68 N HA -0.082 4.658 4.740 0.000 0.000 0.181 68 N C 0.983 176.370 175.510 -0.204 0.000 1.078 68 N CA 0.068 53.062 53.050 -0.093 0.000 0.902 68 N CB 0.611 39.049 38.487 -0.082 0.000 0.970 68 N HN 0.627 nan 8.380 nan 0.000 0.451 69 Q N 0.037 119.865 119.800 0.046 0.000 1.802 69 Q HA -0.307 4.033 4.340 0.000 0.000 0.387 69 Q C 0.677 176.557 176.000 -0.200 0.000 0.822 69 Q CA 1.652 57.366 55.803 -0.148 0.000 0.840 69 Q CB -1.143 27.316 28.738 -0.465 0.000 3.553 69 Q HN 0.322 nan 8.270 nan 0.000 0.735 70 L N 0.249 121.282 121.223 -0.317 0.000 2.529 70 L HA -0.005 4.335 4.340 0.000 0.000 0.223 70 L C 1.455 178.330 176.870 0.007 0.000 1.113 70 L CA 0.803 55.609 54.840 -0.057 0.000 0.861 70 L CB -0.029 42.095 42.059 0.108 0.000 1.012 70 L HN 0.588 nan 8.230 nan 0.000 0.461 71 Y N -2.851 117.501 120.300 0.086 0.000 2.476 71 Y HA 0.498 5.048 4.550 0.000 0.000 0.261 71 Y C 1.037 176.974 175.900 0.061 0.000 1.077 71 Y CA -0.867 57.276 58.100 0.073 0.000 1.240 71 Y CB -0.894 37.607 38.460 0.068 0.000 1.317 71 Y HN -0.148 nan 8.280 nan 0.000 0.540 72 G N 1.496 110.328 108.800 0.052 0.000 2.527 72 G HA2 0.442 4.402 3.960 0.000 0.000 0.248 72 G HA3 0.442 4.402 3.960 0.000 0.000 0.248 72 G C -1.170 173.759 174.900 0.049 0.000 1.231 72 G CA -0.067 45.081 45.100 0.080 0.000 0.838 72 G HN 0.292 nan 8.290 nan 0.000 0.570 73 V N 2.059 121.992 119.914 0.032 0.000 2.891 73 V HA 0.569 4.689 4.120 0.000 0.000 0.304 73 V C -1.611 174.514 176.094 0.051 0.000 1.171 73 V CA -1.138 61.211 62.300 0.081 0.000 0.943 73 V CB 1.612 33.507 31.823 0.119 0.000 1.037 73 V HN 0.801 nan 8.190 nan 0.000 0.427 74 W N 5.830 127.191 121.300 0.101 0.000 2.381 74 W HA 0.736 5.396 4.660 0.000 0.000 0.329 74 W C 0.411 177.002 176.519 0.121 0.000 1.157 74 W CA -0.433 56.971 57.345 0.099 0.000 1.240 74 W CB 1.080 30.566 29.460 0.043 0.000 1.199 74 W HN 0.310 nan 8.180 nan 0.000 0.579 75 R N 1.912 122.663 120.500 0.419 0.000 2.621 75 R HA 0.556 4.896 4.340 0.000 0.000 0.292 75 R C -1.401 175.049 176.300 0.250 0.000 0.969 75 R CA -1.178 55.097 56.100 0.292 0.000 0.887 75 R CB 1.607 32.078 30.300 0.285 0.000 1.180 75 R HN 0.240 nan 8.270 nan 0.000 0.450 76 V N 3.453 123.464 119.914 0.162 0.000 2.407 76 V HA 0.399 4.519 4.120 0.000 0.000 0.278 76 V C 0.357 176.504 176.094 0.088 0.000 1.037 76 V CA -0.593 61.773 62.300 0.110 0.000 0.900 76 V CB 1.450 33.311 31.823 0.063 0.000 0.983 76 V HN 0.622 nan 8.190 nan 0.000 0.459 77 V N 1.128 121.089 119.914 0.078 0.000 3.102 77 V HA 0.708 4.828 4.120 0.000 0.000 0.312 77 V C -0.702 175.415 176.094 0.038 0.000 1.135 77 V CA -1.043 61.291 62.300 0.057 0.000 1.022 77 V CB 2.286 34.148 31.823 0.065 0.000 1.056 77 V HN 0.619 nan 8.190 nan 0.000 0.436 78 D N 1.546 121.962 120.400 0.027 0.000 2.382 78 D HA 0.291 4.931 4.640 0.000 0.000 0.245 78 D C 0.384 176.693 176.300 0.015 0.000 1.120 78 D CA 0.321 54.331 54.000 0.017 0.000 0.890 78 D CB 1.285 42.091 40.800 0.011 0.000 1.201 78 D HN 0.804 nan 8.370 nan 0.000 0.433 79 T N 1.055 115.616 114.554 0.011 0.000 2.908 79 T HA 0.343 4.693 4.350 0.000 0.000 0.301 79 T C 1.427 176.127 174.700 -0.001 0.000 1.019 79 T CA 0.942 63.046 62.100 0.006 0.000 1.152 79 T CB 0.563 69.434 68.868 0.006 0.000 0.966 79 T HN 0.611 nan 8.240 nan 0.000 0.540 80 G N 2.800 111.595 108.800 -0.008 0.000 2.225 80 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 80 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 80 G C 0.038 174.929 174.900 -0.014 0.000 0.988 80 G CA -0.265 44.825 45.100 -0.016 0.000 0.625 80 G HN 0.641 nan 8.290 nan 0.000 0.527 81 E N 0.738 120.936 120.200 -0.002 0.000 2.313 81 E HA 0.597 4.947 4.350 0.000 0.000 0.272 81 E C -0.005 176.602 176.600 0.012 0.000 1.038 81 E CA -0.232 56.170 56.400 0.004 0.000 0.863 81 E CB 1.399 31.106 29.700 0.012 0.000 1.060 81 E HN 0.504 nan 8.360 nan 0.000 0.402 82 E N 2.019 122.228 120.200 0.014 0.000 2.738 82 E HA 0.223 4.573 4.350 0.000 0.000 0.347 82 E C -2.482 174.135 176.600 0.028 0.000 1.077 82 E CA -1.355 55.065 56.400 0.034 0.000 0.755 82 E CB 1.255 30.960 29.700 0.009 0.000 1.576 82 E HN 0.204 nan 8.360 nan 0.000 0.379 83 P HA -0.089 nan 4.420 nan 0.000 0.266 83 P C -0.413 176.880 177.300 -0.013 0.000 1.195 83 P CA -0.112 62.990 63.100 0.003 0.000 0.768 83 P CB 0.462 32.161 31.700 -0.001 0.000 0.838 84 Q N 2.069 121.857 119.800 -0.021 0.000 2.304 84 Q HA 0.024 4.364 4.340 0.000 0.000 0.315 84 Q C -0.706 175.255 176.000 -0.065 0.000 1.075 84 Q CA 1.055 56.840 55.803 -0.031 0.000 0.988 84 Q CB 0.059 28.781 28.738 -0.027 0.000 1.146 84 Q HN 0.537 nan 8.270 nan 0.000 0.383 85 T N 1.703 116.210 114.554 -0.078 0.000 2.942 85 T HA 0.260 4.610 4.350 0.000 0.000 0.327 85 T C 0.475 175.126 174.700 -0.082 0.000 1.360 85 T CA 0.061 62.080 62.100 -0.135 0.000 1.055 85 T CB 1.236 69.908 68.868 -0.326 0.000 1.261 85 T HN 0.662 nan 8.240 nan 0.000 0.485 86 T N 1.107 115.617 114.554 -0.073 0.000 3.100 86 T HA 0.288 4.638 4.350 0.000 0.000 0.253 86 T C 0.825 175.513 174.700 -0.019 0.000 1.118 86 T CA -0.057 62.024 62.100 -0.032 0.000 1.058 86 T CB -0.165 68.690 68.868 -0.023 0.000 0.953 86 T HN 0.546 nan 8.240 nan 0.000 0.515 87 R N 0.664 121.125 120.500 -0.065 0.000 2.679 87 R HA 0.475 4.815 4.340 0.000 0.000 0.269 87 R C -0.308 176.098 176.300 0.177 0.000 1.076 87 R CA -0.517 55.593 56.100 0.016 0.000 1.160 87 R CB 0.665 30.926 30.300 -0.066 0.000 1.054 87 R HN 0.145 nan 8.270 nan 0.000 0.507 88 V N 3.967 124.007 119.914 0.209 0.000 2.461 88 V HA 0.141 4.261 4.120 0.000 0.000 0.275 88 V C -0.465 175.781 176.094 0.253 0.000 1.047 88 V CA -0.606 61.821 62.300 0.211 0.000 0.955 88 V CB 1.075 32.982 31.823 0.139 0.000 0.988 88 V HN 0.440 nan 8.190 nan 0.000 0.471 89 L N 8.529 129.848 121.223 0.160 0.000 2.367 89 L HA 0.460 4.800 4.340 0.000 0.000 0.275 89 L C 1.103 178.024 176.870 0.085 0.000 1.129 89 L CA 0.731 55.493 54.840 -0.129 0.000 0.839 89 L CB 0.683 42.600 42.059 -0.238 0.000 1.133 89 L HN 0.669 nan 8.230 nan 0.000 0.453 90 R N 3.263 123.713 120.500 -0.083 0.000 2.342 90 R HA 0.389 4.729 4.340 0.000 0.000 0.204 90 R C -0.892 175.302 176.300 -0.176 0.000 0.882 90 R CA 0.263 56.268 56.100 -0.158 0.000 1.041 90 R CB 0.686 30.816 30.300 -0.283 0.000 1.188 90 R HN 0.459 nan 8.270 nan 0.000 0.598 91 V N 1.385 121.224 119.914 -0.124 0.000 2.808 91 V HA 0.366 4.487 4.120 0.000 0.000 0.308 91 V C -0.815 175.270 176.094 -0.015 0.000 1.099 91 V CA -1.102 61.146 62.300 -0.088 0.000 0.920 91 V CB 3.054 34.835 31.823 -0.070 0.000 1.014 91 V HN -0.051 nan 8.190 nan 0.000 0.425 92 K N 4.178 124.599 120.400 0.037 0.000 2.426 92 K HA 0.751 5.071 4.320 0.000 0.000 0.254 92 K C -1.883 174.721 176.600 0.006 0.000 0.936 92 K CA -0.660 55.651 56.287 0.040 0.000 0.801 92 K CB 1.670 34.190 32.500 0.034 0.000 1.139 92 K HN 0.675 nan 8.250 nan 0.000 0.424 93 L N 4.626 125.903 121.223 0.089 0.000 2.345 93 L HA 0.362 4.702 4.340 0.000 0.000 0.274 93 L C -0.560 176.357 176.870 0.078 0.000 0.999 93 L CA -0.621 54.275 54.840 0.093 0.000 0.849 93 L CB 1.799 43.968 42.059 0.184 0.000 1.220 93 L HN 0.632 nan 8.230 nan 0.000 0.422 94 Q N 2.648 122.478 119.800 0.050 0.000 2.312 94 Q HA 0.635 4.976 4.340 0.000 0.000 0.263 94 Q C -0.567 175.458 176.000 0.041 0.000 0.995 94 Q CA -0.502 55.324 55.803 0.038 0.000 0.853 94 Q CB 2.271 31.019 28.738 0.017 0.000 1.300 94 Q HN 0.682 nan 8.270 nan 0.000 0.448 95 T N -0.637 113.938 114.554 0.036 0.000 2.807 95 T HA 0.656 5.006 4.350 0.000 0.000 0.277 95 T C 0.891 175.603 174.700 0.020 0.000 1.006 95 T CA -0.115 62.004 62.100 0.032 0.000 1.006 95 T CB 0.919 69.807 68.868 0.034 0.000 1.274 95 T HN 0.591 nan 8.240 nan 0.000 0.569 96 A N 0.743 123.573 122.820 0.016 0.000 1.933 96 A HA -0.044 4.276 4.320 0.000 0.000 0.218 96 A C 1.893 179.482 177.584 0.007 0.000 1.175 96 A CA 2.151 54.194 52.037 0.009 0.000 0.628 96 A CB -0.972 18.032 19.000 0.006 0.000 0.814 96 A HN 0.962 nan 8.150 nan 0.000 0.444 97 D N -2.390 118.014 120.400 0.007 0.000 2.470 97 D HA 0.103 4.743 4.640 0.000 0.000 0.238 97 D C 0.277 176.583 176.300 0.009 0.000 1.054 97 D CA 0.376 54.380 54.000 0.005 0.000 0.896 97 D CB 0.075 40.876 40.800 0.002 0.000 1.118 97 D HN 0.095 nan 8.370 nan 0.000 0.497 98 K N 0.100 120.508 120.400 0.013 0.000 2.328 98 K HA 0.632 4.952 4.320 0.000 0.000 0.246 98 K C -0.720 175.896 176.600 0.027 0.000 0.955 98 K CA -0.478 55.820 56.287 0.018 0.000 0.817 98 K CB 2.164 34.672 32.500 0.014 0.000 1.208 98 K HN -0.092 nan 8.250 nan 0.000 0.432 99 T N 1.696 116.272 114.554 0.037 0.000 2.893 99 T HA 0.597 4.947 4.350 0.000 0.000 0.293 99 T C -0.143 174.606 174.700 0.082 0.000 1.027 99 T CA -0.756 61.375 62.100 0.052 0.000 0.988 99 T CB 1.071 69.962 68.868 0.038 0.000 1.043 99 T HN 0.561 nan 8.240 nan 0.000 0.461 100 I N 0.731 121.372 120.570 0.118 0.000 2.441 100 I HA 0.745 4.915 4.170 0.000 0.000 0.295 100 I C -1.327 174.970 176.117 0.300 0.000 0.994 100 I CA -1.112 60.318 61.300 0.216 0.000 1.144 100 I CB 1.293 39.383 38.000 0.150 0.000 1.314 100 I HN 0.415 nan 8.210 nan 0.000 0.445 101 L N 6.370 127.780 121.223 0.312 0.000 2.349 101 L HA 0.493 4.833 4.340 0.000 0.000 0.278 101 L C -0.952 175.841 176.870 -0.128 0.000 0.996 101 L CA -0.774 54.088 54.840 0.038 0.000 0.825 101 L CB 2.025 44.058 42.059 -0.044 0.000 1.243 101 L HN 0.553 nan 8.230 nan 0.000 0.412 102 L N 3.964 124.833 121.223 -0.589 0.000 2.265 102 L HA 0.480 4.820 4.340 0.000 0.000 0.289 102 L C -1.085 175.411 176.870 -0.623 0.000 1.033 102 L CA 0.051 54.297 54.840 -0.991 0.000 0.814 102 L CB 0.570 41.687 42.059 -1.569 0.000 1.203 102 L HN 0.252 nan 8.230 nan 0.000 0.423 103 Y N 4.056 124.197 120.300 -0.266 0.000 2.361 103 Y HA 0.455 5.005 4.550 0.000 0.000 0.332 103 Y C 1.559 177.422 175.900 -0.062 0.000 1.101 103 Y CA 0.498 58.534 58.100 -0.108 0.000 1.137 103 Y CB 1.833 40.267 38.460 -0.043 0.000 1.207 103 Y HN 0.850 nan 8.280 nan 0.000 0.463 104 S N -0.669 115.131 115.700 0.166 0.000 2.156 104 S HA -0.302 4.168 4.470 0.000 0.000 0.234 104 S C 0.585 175.358 174.600 0.288 0.000 1.141 104 S CA 0.780 59.099 58.200 0.198 0.000 1.592 104 S CB -1.618 61.726 63.200 0.240 0.000 2.054 104 S HN 1.028 nan 8.310 nan 0.000 0.586 105 A N 1.402 124.338 122.820 0.193 0.000 2.531 105 A HA 0.500 4.820 4.320 0.000 0.000 0.236 105 A C 1.220 178.975 177.584 0.284 0.000 1.062 105 A CA 0.682 52.848 52.037 0.215 0.000 0.760 105 A CB 0.157 19.155 19.000 -0.004 0.000 0.995 105 A HN 1.245 nan 8.150 nan 0.000 0.501 106 S N 0.119 116.055 115.700 0.394 0.000 2.505 106 S HA 0.101 4.571 4.470 0.000 0.000 0.216 106 S C 0.203 175.034 174.600 0.384 0.000 1.018 106 S CA 0.483 58.943 58.200 0.433 0.000 0.911 106 S CB 0.077 63.494 63.200 0.361 0.000 0.818 106 S HN 0.694 nan 8.310 nan 0.000 0.497 107 D N 1.671 122.233 120.400 0.271 0.000 2.479 107 D HA 0.503 5.143 4.640 0.000 0.000 0.218 107 D C -1.013 175.472 176.300 0.309 0.000 1.131 107 D CA -0.316 53.840 54.000 0.260 0.000 0.916 107 D CB -0.096 40.812 40.800 0.180 0.000 1.022 107 D HN 0.394 nan 8.370 nan 0.000 0.515 108 I N 3.133 123.928 120.570 0.374 0.000 2.571 108 I HA 0.346 4.516 4.170 0.000 0.000 0.289 108 I C -0.414 175.880 176.117 0.295 0.000 1.115 108 I CA -0.720 60.762 61.300 0.303 0.000 1.045 108 I CB 1.988 40.080 38.000 0.153 0.000 1.238 108 I HN 0.236 nan 8.210 nan 0.000 0.424 109 E N 5.453 125.794 120.200 0.234 0.000 2.407 109 E HA 0.578 4.928 4.350 0.000 0.000 0.279 109 E C -1.573 175.036 176.600 0.015 0.000 1.012 109 E CA -1.146 55.325 56.400 0.118 0.000 0.800 109 E CB 2.491 32.266 29.700 0.124 0.000 1.276 109 E HN 0.363 nan 8.360 nan 0.000 0.452 110 M N 2.537 122.067 119.600 -0.115 0.000 2.157 110 M HA 0.397 4.878 4.480 0.000 0.000 0.354 110 M C -1.789 174.423 176.300 -0.146 0.000 1.170 110 M CA -0.479 54.663 55.300 -0.264 0.000 1.060 110 M CB 0.839 32.946 32.600 -0.821 0.000 1.615 110 M HN 0.578 nan 8.290 nan 0.000 0.460 111 L N 5.313 126.486 121.223 -0.084 0.000 2.317 111 L HA 0.625 4.965 4.340 0.000 0.000 0.281 111 L C 0.254 177.118 176.870 -0.010 0.000 1.024 111 L CA -1.122 53.703 54.840 -0.027 0.000 0.810 111 L CB 1.323 43.378 42.059 -0.008 0.000 1.240 111 L HN 0.614 nan 8.230 nan 0.000 0.427 112 R N 2.234 122.743 120.500 0.016 0.000 2.577 112 R HA 0.234 4.574 4.340 0.000 0.000 0.269 112 R C -1.717 174.612 176.300 0.048 0.000 1.084 112 R CA -1.769 54.353 56.100 0.037 0.000 1.163 112 R CB 0.400 30.726 30.300 0.043 0.000 1.100 112 R HN 0.294 nan 8.270 nan 0.000 0.547 113 P HA -0.206 nan 4.420 nan 0.000 0.216 113 P C 1.035 178.367 177.300 0.052 0.000 1.150 113 P CA 1.377 64.515 63.100 0.063 0.000 0.843 113 P CB 0.140 31.873 31.700 0.055 0.000 0.787 114 E N 0.377 120.603 120.200 0.043 0.000 2.204 114 E HA -0.233 4.118 4.350 0.000 0.000 0.195 114 E C 1.614 178.239 176.600 0.043 0.000 0.990 114 E CA 1.260 57.683 56.400 0.037 0.000 0.821 114 E CB -1.074 28.645 29.700 0.030 0.000 0.750 114 E HN 0.426 nan 8.360 nan 0.000 0.477 115 Q N 0.359 120.188 119.800 0.048 0.000 2.435 115 Q HA 0.107 4.447 4.340 0.000 0.000 0.207 115 Q C 2.289 178.334 176.000 0.074 0.000 0.956 115 Q CA 0.319 56.159 55.803 0.061 0.000 0.917 115 Q CB -0.074 28.700 28.738 0.060 0.000 0.997 115 Q HN 0.314 nan 8.270 nan 0.000 0.497 116 L N 0.237 121.499 121.223 0.065 0.000 2.362 116 L HA -0.114 4.226 4.340 0.000 0.000 0.219 116 L C 2.142 179.055 176.870 0.070 0.000 1.134 116 L CA 1.365 56.248 54.840 0.072 0.000 0.807 116 L CB -0.373 41.741 42.059 0.091 0.000 0.927 116 L HN 0.360 nan 8.230 nan 0.000 0.447 117 T N -6.955 107.635 114.554 0.059 0.000 2.971 117 T HA -0.002 4.348 4.350 0.000 0.000 0.252 117 T C 1.586 176.315 174.700 0.049 0.000 1.022 117 T CA 0.591 62.719 62.100 0.047 0.000 0.980 117 T CB 0.017 68.903 68.868 0.030 0.000 1.044 117 T HN 0.281 nan 8.240 nan 0.000 0.501 118 T N -1.190 113.398 114.554 0.057 0.000 3.014 118 T HA 0.155 4.505 4.350 0.000 0.000 0.250 118 T C 0.790 175.520 174.700 0.050 0.000 1.060 118 T CA -0.359 61.765 62.100 0.040 0.000 1.040 118 T CB -0.633 68.249 68.868 0.023 0.000 0.971 118 T HN 0.538 nan 8.240 nan 0.000 0.497 119 H N 3.381 122.436 119.070 -0.026 0.000 3.064 119 H HA 0.053 4.609 4.556 0.000 0.000 0.329 119 H C -1.792 173.520 175.328 -0.027 0.000 1.020 119 H CA -0.897 55.116 56.048 -0.058 0.000 1.402 119 H CB 1.242 30.936 29.762 -0.115 0.000 1.379 119 H HN 0.008 nan 8.280 nan 0.000 0.594 120 P HA -0.173 nan 4.420 nan 0.000 0.216 120 P C 1.444 178.772 177.300 0.047 0.000 1.150 120 P CA 1.129 64.133 63.100 -0.160 0.000 0.837 120 P CB -0.145 31.426 31.700 -0.214 0.000 0.786 121 F N 0.091 120.079 119.950 0.064 0.000 2.128 121 F HA -0.054 4.473 4.527 0.000 0.000 0.295 121 F C 2.025 177.965 175.800 0.233 0.000 1.100 121 F CA 1.218 59.349 58.000 0.218 0.000 1.260 121 F CB -0.826 38.394 39.000 0.366 0.000 1.009 121 F HN -0.294 nan 8.300 nan 0.000 0.476 122 L N 0.041 121.499 121.223 0.393 0.000 2.131 122 L HA -0.217 4.123 4.340 0.000 0.000 0.210 122 L C 2.560 179.444 176.870 0.024 0.000 1.092 122 L CA 1.303 56.236 54.840 0.154 0.000 0.759 122 L CB -0.908 41.261 42.059 0.185 0.000 0.903 122 L HN 0.256 nan 8.230 nan 0.000 0.435 123 Q N 0.907 120.731 119.800 0.040 0.000 2.167 123 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 123 Q C 2.224 178.198 176.000 -0.043 0.000 0.970 123 Q CA 1.543 57.346 55.803 0.000 0.000 0.855 123 Q CB 0.117 28.859 28.738 0.006 0.000 0.911 123 Q HN 0.373 nan 8.270 nan 0.000 0.438 124 R N 0.167 120.610 120.500 -0.094 0.000 2.173 124 R HA 0.029 4.369 4.340 0.000 0.000 0.208 124 R C 0.819 177.028 176.300 -0.152 0.000 1.035 124 R CA 0.571 56.608 56.100 -0.105 0.000 1.004 124 R CB -0.013 30.220 30.300 -0.111 0.000 0.917 124 R HN 0.103 nan 8.270 nan 0.000 0.462 125 V N -0.327 119.416 119.914 -0.285 0.000 2.843 125 V HA 0.498 4.618 4.120 0.000 0.000 0.305 125 V C 0.755 176.772 176.094 -0.129 0.000 1.065 125 V CA -0.395 61.734 62.300 -0.284 0.000 1.116 125 V CB 0.889 32.483 31.823 -0.382 0.000 0.968 125 V HN 0.224 nan 8.190 nan 0.000 0.487 126 G N 3.128 111.866 108.800 -0.104 0.000 2.525 126 G HA2 0.583 4.544 3.960 0.000 0.000 0.287 126 G HA3 0.583 4.544 3.960 0.000 0.000 0.287 126 G C -2.679 172.148 174.900 -0.121 0.000 1.350 126 G CA -1.537 43.510 45.100 -0.088 0.000 1.039 126 G HN 0.760 nan 8.290 nan 0.000 0.513 127 P HA 0.065 nan 4.420 nan 0.000 0.266 127 P C -0.608 176.594 177.300 -0.164 0.000 1.193 127 P CA 0.043 63.059 63.100 -0.141 0.000 0.770 127 P CB 0.596 32.201 31.700 -0.158 0.000 0.836 128 D N 1.532 121.853 120.400 -0.133 0.000 2.225 128 D HA 0.026 4.666 4.640 0.000 0.000 0.248 128 D C 1.256 177.469 176.300 -0.146 0.000 1.096 128 D CA -0.365 53.556 54.000 -0.132 0.000 0.863 128 D CB 1.329 42.063 40.800 -0.110 0.000 1.156 128 D HN 0.115 nan 8.370 nan 0.000 0.450 129 V N 2.798 122.619 119.914 -0.153 0.000 2.720 129 V HA -0.140 3.980 4.120 0.000 0.000 0.256 129 V C 1.849 177.870 176.094 -0.122 0.000 1.082 129 V CA 1.141 63.356 62.300 -0.141 0.000 1.101 129 V CB -0.708 31.036 31.823 -0.131 0.000 0.693 129 V HN 0.561 nan 8.190 nan 0.000 0.479 130 L N 0.432 121.566 121.223 -0.148 0.000 2.591 130 L HA 0.255 4.595 4.340 0.000 0.000 0.228 130 L C 0.914 177.699 176.870 -0.142 0.000 1.133 130 L CA 0.186 54.923 54.840 -0.172 0.000 0.880 130 L CB -0.389 41.486 42.059 -0.307 0.000 1.033 130 L HN 0.310 nan 8.230 nan 0.000 0.450 131 D N 1.978 122.306 120.400 -0.120 0.000 2.382 131 D HA 0.029 4.669 4.640 0.000 0.000 0.259 131 D C -1.354 174.902 176.300 -0.074 0.000 1.224 131 D CA -1.899 52.043 54.000 -0.096 0.000 0.894 131 D CB 1.404 42.149 40.800 -0.092 0.000 1.127 131 D HN -0.040 nan 8.370 nan 0.000 0.487 132 P HA -0.087 nan 4.420 nan 0.000 0.226 132 P C 0.354 177.631 177.300 -0.039 0.000 1.153 132 P CA 0.852 63.931 63.100 -0.036 0.000 0.777 132 P CB 0.198 31.886 31.700 -0.020 0.000 0.794 133 N N -0.707 117.965 118.700 -0.046 0.000 2.494 133 N HA -0.005 4.735 4.740 0.000 0.000 0.182 133 N C 0.446 175.925 175.510 -0.051 0.000 1.076 133 N CA -0.317 52.707 53.050 -0.043 0.000 0.908 133 N CB -0.227 38.234 38.487 -0.043 0.000 0.967 133 N HN 0.082 nan 8.380 nan 0.000 0.449 134 L N 1.901 123.085 121.223 -0.064 0.000 2.313 134 L HA 0.178 4.518 4.340 0.000 0.000 0.282 134 L C 0.338 177.161 176.870 -0.080 0.000 1.092 134 L CA 0.009 54.802 54.840 -0.078 0.000 0.831 134 L CB 0.348 42.346 42.059 -0.101 0.000 1.159 134 L HN 0.016 nan 8.230 nan 0.000 0.442 135 T N 2.360 116.865 114.554 -0.080 0.000 2.945 135 T HA 0.556 4.906 4.350 0.000 0.000 0.286 135 T C -2.003 172.618 174.700 -0.132 0.000 1.025 135 T CA -1.874 60.172 62.100 -0.091 0.000 1.039 135 T CB 1.416 70.245 68.868 -0.065 0.000 1.068 135 T HN 0.433 nan 8.240 nan 0.000 0.497 136 P HA -0.066 nan 4.420 nan 0.000 0.218 136 P C 1.093 178.292 177.300 -0.168 0.000 1.148 136 P CA 1.020 63.938 63.100 -0.302 0.000 0.822 136 P CB 0.085 31.339 31.700 -0.744 0.000 0.784 137 E N -0.746 119.391 120.200 -0.105 0.000 2.077 137 E HA -0.109 4.241 4.350 0.000 0.000 0.193 137 E C 2.015 178.598 176.600 -0.029 0.000 0.989 137 E CA 0.890 57.264 56.400 -0.042 0.000 0.800 137 E CB -1.234 28.454 29.700 -0.020 0.000 0.746 137 E HN 0.031 nan 8.360 nan 0.000 0.452 138 V N 0.175 120.064 119.914 -0.041 0.000 2.427 138 V HA -0.191 3.929 4.120 0.000 0.000 0.248 138 V C 2.140 178.218 176.094 -0.028 0.000 1.051 138 V CA 1.130 63.413 62.300 -0.028 0.000 1.048 138 V CB -0.273 31.525 31.823 -0.041 0.000 0.666 138 V HN 0.142 nan 8.190 nan 0.000 0.456 139 V N -0.156 119.721 119.914 -0.063 0.000 2.407 139 V HA -0.269 3.851 4.120 0.000 0.000 0.248 139 V C 2.407 178.518 176.094 0.028 0.000 1.055 139 V CA 1.944 64.210 62.300 -0.057 0.000 1.049 139 V CB -0.684 31.075 31.823 -0.106 0.000 0.662 139 V HN 0.547 nan 8.190 nan 0.000 0.455 140 K N -0.014 120.395 120.400 0.016 0.000 2.057 140 K HA -0.214 4.106 4.320 0.000 0.000 0.207 140 K C 2.147 178.797 176.600 0.083 0.000 1.049 140 K CA 1.816 58.135 56.287 0.053 0.000 0.931 140 K CB -0.227 32.295 32.500 0.038 0.000 0.714 140 K HN 0.545 nan 8.250 nan 0.000 0.440 141 E N 0.331 120.571 120.200 0.067 0.000 2.085 141 E HA -0.217 4.133 4.350 0.000 0.000 0.194 141 E C 2.156 178.839 176.600 0.138 0.000 0.994 141 E CA 1.040 57.490 56.400 0.083 0.000 0.801 141 E CB -0.018 29.717 29.700 0.058 0.000 0.743 141 E HN 0.195 nan 8.360 nan 0.000 0.453 142 R N 0.669 121.267 120.500 0.163 0.000 2.075 142 R HA -0.105 4.235 4.340 0.000 0.000 0.232 142 R C 2.363 178.910 176.300 0.413 0.000 1.126 142 R CA 0.884 57.160 56.100 0.293 0.000 0.963 142 R CB -0.163 30.254 30.300 0.194 0.000 0.858 142 R HN 0.144 nan 8.270 nan 0.000 0.435 143 L N 0.511 121.932 121.223 0.331 0.000 2.042 143 L HA -0.202 4.138 4.340 0.000 0.000 0.210 143 L C 2.114 179.117 176.870 0.221 0.000 1.076 143 L CA 1.224 56.225 54.840 0.269 0.000 0.749 143 L CB -0.191 41.990 42.059 0.203 0.000 0.893 143 L HN 0.288 nan 8.230 nan 0.000 0.432 144 L N -0.716 120.614 121.223 0.178 0.000 2.558 144 L HA 0.040 4.381 4.340 0.000 0.000 0.225 144 L C 1.380 178.321 176.870 0.118 0.000 1.128 144 L CA -0.372 54.546 54.840 0.130 0.000 0.868 144 L CB -0.267 41.851 42.059 0.097 0.000 1.006 144 L HN 0.278 nan 8.230 nan 0.000 0.454 145 S N -0.615 115.181 115.700 0.159 0.000 2.579 145 S HA 0.122 4.592 4.470 0.000 0.000 0.275 145 S C -1.571 173.062 174.600 0.055 0.000 1.345 145 S CA -1.129 57.138 58.200 0.111 0.000 1.031 145 S CB 0.636 63.927 63.200 0.152 0.000 0.892 145 S HN -0.100 nan 8.310 nan 0.000 0.529 146 P HA -0.147 nan 4.420 nan 0.000 0.216 146 P C 1.548 178.789 177.300 -0.098 0.000 1.150 146 P CA 1.205 64.285 63.100 -0.034 0.000 0.843 146 P CB -0.020 31.657 31.700 -0.038 0.000 0.787 147 R N -1.457 118.924 120.500 -0.198 0.000 2.120 147 R HA -0.095 4.245 4.340 0.000 0.000 0.234 147 R C 1.142 177.122 176.300 -0.533 0.000 1.123 147 R CA 1.490 57.316 56.100 -0.456 0.000 0.975 147 R CB -0.310 29.560 30.300 -0.716 0.000 0.866 147 R HN 0.159 nan 8.270 nan 0.000 0.446 148 F N -0.580 119.381 119.950 0.019 0.000 2.784 148 F HA 0.236 4.763 4.527 0.000 0.000 0.323 148 F C 1.738 177.513 175.800 -0.040 0.000 1.085 148 F CA -0.345 57.639 58.000 -0.027 0.000 1.196 148 F CB 0.155 39.133 39.000 -0.038 0.000 1.053 148 F HN -0.044 nan 8.300 nan 0.000 0.578 149 R N 0.021 120.595 120.500 0.124 0.000 2.237 149 R HA -0.076 4.264 4.340 0.000 0.000 0.219 149 R C 0.862 177.176 176.300 0.023 0.000 1.080 149 R CA 1.611 57.762 56.100 0.085 0.000 0.995 149 R CB -0.571 29.769 30.300 0.067 0.000 0.875 149 R HN 0.138 nan 8.270 nan 0.000 0.462 150 N N 0.509 119.210 118.700 0.001 0.000 2.214 150 N HA 0.053 4.793 4.740 0.000 0.000 0.214 150 N C -0.746 174.730 175.510 -0.057 0.000 1.132 150 N CA -0.308 52.719 53.050 -0.038 0.000 0.856 150 N CB 0.475 38.941 38.487 -0.036 0.000 1.020 150 N HN 0.026 nan 8.380 nan 0.000 0.509 151 R N 1.149 121.625 120.500 -0.039 0.000 2.254 151 R HA 0.212 4.552 4.340 0.000 0.000 0.318 151 R C -0.199 176.018 176.300 -0.138 0.000 1.031 151 R CA -0.293 55.780 56.100 -0.045 0.000 0.905 151 R CB 0.859 31.180 30.300 0.035 0.000 1.050 151 R HN 0.421 nan 8.270 nan 0.000 0.456 152 Q N 1.936 121.643 119.800 -0.156 0.000 2.364 152 Q HA 0.016 4.357 4.340 0.000 0.000 0.267 152 Q C 0.629 176.567 176.000 -0.103 0.000 0.999 152 Q CA 0.065 55.722 55.803 -0.242 0.000 0.886 152 Q CB 0.413 29.037 28.738 -0.191 0.000 1.243 152 Q HN 0.400 nan 8.270 nan 0.000 0.415 153 F N 1.081 120.995 119.950 -0.061 0.000 2.216 153 F HA -0.178 4.349 4.527 0.000 0.000 0.300 153 F C 2.147 177.912 175.800 -0.058 0.000 1.085 153 F CA 0.858 58.825 58.000 -0.056 0.000 1.326 153 F CB -1.235 37.771 39.000 0.010 0.000 1.027 153 F HN 0.747 nan 8.300 nan 0.000 0.497 154 A N 0.590 123.445 122.820 0.059 0.000 1.881 154 A HA -0.227 4.093 4.320 0.000 0.000 0.219 154 A C 2.631 180.211 177.584 -0.006 0.000 1.215 154 A CA 2.495 54.494 52.037 -0.062 0.000 0.648 154 A CB -1.515 17.378 19.000 -0.178 0.000 0.832 154 A HN 0.415 nan 8.150 nan 0.000 0.455 155 G N -1.547 107.252 108.800 -0.000 0.000 2.492 155 G HA2 0.143 4.104 3.960 0.000 0.000 0.214 155 G HA3 0.143 4.104 3.960 0.000 0.000 0.214 155 G C 1.416 176.346 174.900 0.051 0.000 1.147 155 G CA 0.793 45.907 45.100 0.023 0.000 0.809 155 G HN 0.462 nan 8.290 nan 0.000 0.533 156 L N 0.293 121.543 121.223 0.044 0.000 2.046 156 L HA 0.093 4.433 4.340 0.000 0.000 0.208 156 L C 2.188 179.089 176.870 0.053 0.000 1.077 156 L CA 1.346 56.183 54.840 -0.005 0.000 0.747 156 L CB -0.282 41.712 42.059 -0.109 0.000 0.896 156 L HN 0.094 nan 8.230 nan 0.000 0.432 157 L N -0.907 120.372 121.223 0.094 0.000 2.610 157 L HA -0.014 4.326 4.340 0.000 0.000 0.232 157 L C 1.800 178.743 176.870 0.121 0.000 1.149 157 L CA 1.060 55.983 54.840 0.138 0.000 0.872 157 L CB -0.485 41.643 42.059 0.114 0.000 0.992 157 L HN 0.256 nan 8.230 nan 0.000 0.447 158 L N -1.788 119.501 121.223 0.110 0.000 2.590 158 L HA 0.152 4.492 4.340 0.000 0.000 0.227 158 L C 0.424 177.365 176.870 0.119 0.000 1.099 158 L CA -0.121 54.781 54.840 0.105 0.000 0.872 158 L CB 0.098 42.215 42.059 0.098 0.000 1.088 158 L HN 0.057 nan 8.230 nan 0.000 0.479 159 D N 0.822 121.301 120.400 0.130 0.000 2.336 159 D HA 0.013 4.653 4.640 0.000 0.000 0.249 159 D C 0.949 177.332 176.300 0.138 0.000 1.213 159 D CA 0.012 54.097 54.000 0.141 0.000 0.870 159 D CB 1.205 42.096 40.800 0.151 0.000 1.076 159 D HN 0.014 nan 8.370 nan 0.000 0.483 160 Q N 2.798 122.673 119.800 0.125 0.000 2.364 160 Q HA -0.069 4.271 4.340 0.000 0.000 0.207 160 Q C 1.570 177.568 176.000 -0.002 0.000 0.970 160 Q CA 0.581 56.425 55.803 0.068 0.000 0.888 160 Q CB -0.136 28.677 28.738 0.125 0.000 0.951 160 Q HN 0.620 nan 8.270 nan 0.000 0.469 161 A N -0.037 122.817 122.820 0.058 0.000 2.066 161 A HA -0.110 4.210 4.320 0.000 0.000 0.218 161 A C 1.710 179.387 177.584 0.155 0.000 1.157 161 A CA 0.662 52.763 52.037 0.106 0.000 0.670 161 A CB -0.402 18.711 19.000 0.189 0.000 0.804 161 A HN 0.323 nan 8.150 nan 0.000 0.453 162 F N -0.240 119.629 119.950 -0.136 0.000 2.085 162 F HA 0.406 4.933 4.527 0.000 0.000 0.284 162 F C 0.307 175.925 175.800 -0.304 0.000 1.127 162 F CA 0.512 58.203 58.000 -0.516 0.000 1.164 162 F CB -0.112 38.511 39.000 -0.629 0.000 1.035 162 F HN -0.016 nan 8.300 nan 0.000 0.481 163 L N 0.890 121.783 121.223 -0.549 0.000 2.406 163 L HA 0.561 4.901 4.340 0.000 0.000 0.272 163 L C -0.567 176.176 176.870 -0.213 0.000 0.980 163 L CA -1.171 53.360 54.840 -0.515 0.000 0.831 163 L CB 1.543 43.206 42.059 -0.660 0.000 1.253 163 L HN 0.202 nan 8.230 nan 0.000 0.406 164 A N 1.880 124.601 122.820 -0.165 0.000 2.409 164 A HA 0.608 4.928 4.320 0.000 0.000 0.262 164 A C 1.060 178.600 177.584 -0.074 0.000 1.113 164 A CA 0.790 52.782 52.037 -0.075 0.000 0.790 164 A CB 0.399 19.361 19.000 -0.064 0.000 1.046 164 A HN 1.131 nan 8.150 nan 0.000 0.496 165 G N 1.223 110.006 108.800 -0.029 0.000 2.278 165 G HA2 -0.164 3.796 3.960 0.000 0.000 0.210 165 G HA3 -0.164 3.796 3.960 0.000 0.000 0.210 165 G C 0.162 175.009 174.900 -0.089 0.000 1.000 165 G CA -0.068 44.993 45.100 -0.064 0.000 0.635 165 G HN 0.768 nan 8.290 nan 0.000 0.495 166 L N 1.641 122.819 121.223 -0.075 0.000 2.455 166 L HA 0.545 4.885 4.340 0.000 0.000 0.272 166 L C 1.272 178.103 176.870 -0.065 0.000 1.174 166 L CA 0.587 55.376 54.840 -0.087 0.000 0.869 166 L CB 0.784 42.825 42.059 -0.030 0.000 1.130 166 L HN 0.366 nan 8.230 nan 0.000 0.474 167 G N 1.295 110.010 108.800 -0.142 0.000 3.243 167 G HA2 0.112 4.072 3.960 0.000 0.000 0.248 167 G HA3 0.112 4.072 3.960 0.000 0.000 0.248 167 G C 0.330 175.187 174.900 -0.071 0.000 1.267 167 G CA -0.379 44.677 45.100 -0.073 0.000 0.906 167 G HN 0.512 nan 8.290 nan 0.000 0.592 168 N N -1.226 117.479 118.700 0.009 0.000 2.142 168 N HA -0.129 4.611 4.740 0.000 0.000 0.186 168 N C 2.072 177.612 175.510 0.050 0.000 1.023 168 N CA 2.248 55.369 53.050 0.119 0.000 0.852 168 N CB -0.338 38.295 38.487 0.245 0.000 0.998 168 N HN 0.570 nan 8.380 nan 0.000 0.424 169 Y N -0.060 120.066 120.300 -0.291 0.000 2.200 169 Y HA 0.053 4.603 4.550 0.000 0.000 0.290 169 Y C 1.885 177.689 175.900 -0.161 0.000 1.137 169 Y CA 1.039 58.703 58.100 -0.727 0.000 1.163 169 Y CB -0.845 36.717 38.460 -1.495 0.000 0.988 169 Y HN 0.009 nan 8.280 nan 0.000 0.518 170 L N 0.449 121.392 121.223 -0.467 0.000 2.093 170 L HA -0.143 4.198 4.340 0.000 0.000 0.208 170 L C 2.962 179.856 176.870 0.038 0.000 1.085 170 L CA 1.719 56.435 54.840 -0.207 0.000 0.755 170 L CB -0.575 41.273 42.059 -0.352 0.000 0.904 170 L HN 0.233 nan 8.230 nan 0.000 0.435 171 R N 0.111 120.650 120.500 0.066 0.000 2.094 171 R HA -0.187 4.153 4.340 0.000 0.000 0.239 171 R C 2.209 178.691 176.300 0.303 0.000 1.137 171 R CA 2.026 58.238 56.100 0.186 0.000 0.943 171 R CB -0.394 30.036 30.300 0.217 0.000 0.850 171 R HN 0.128 nan 8.270 nan 0.000 0.433 172 V N 1.501 121.613 119.914 0.330 0.000 2.295 172 V HA -0.215 3.905 4.120 0.000 0.000 0.246 172 V C 2.354 178.645 176.094 0.329 0.000 1.049 172 V CA 2.006 64.504 62.300 0.331 0.000 1.024 172 V CB -0.419 31.601 31.823 0.328 0.000 0.648 172 V HN 0.410 nan 8.190 nan 0.000 0.447 173 E N -0.285 120.110 120.200 0.324 0.000 2.106 173 E HA -0.117 4.233 4.350 0.000 0.000 0.192 173 E C 2.152 178.979 176.600 0.377 0.000 0.984 173 E CA 1.203 57.824 56.400 0.368 0.000 0.806 173 E CB -0.209 29.755 29.700 0.440 0.000 0.750 173 E HN 0.577 nan 8.360 nan 0.000 0.458 174 I N 0.896 121.641 120.570 0.292 0.000 2.202 174 I HA -0.252 3.918 4.170 0.000 0.000 0.242 174 I C 2.469 178.723 176.117 0.228 0.000 1.091 174 I CA 0.784 62.222 61.300 0.230 0.000 1.368 174 I CB -0.232 37.855 38.000 0.144 0.000 1.058 174 I HN 0.027 nan 8.210 nan 0.000 0.410 175 L N -0.759 120.624 121.223 0.267 0.000 2.046 175 L HA -0.243 4.097 4.340 0.000 0.000 0.208 175 L C 2.483 179.534 176.870 0.303 0.000 1.077 175 L CA 1.649 56.657 54.840 0.279 0.000 0.747 175 L CB -0.656 41.637 42.059 0.391 0.000 0.896 175 L HN 0.442 nan 8.230 nan 0.000 0.432 176 W N 1.156 122.571 121.300 0.192 0.000 2.358 176 W HA -0.286 4.374 4.660 0.000 0.000 0.303 176 W C 2.785 179.381 176.519 0.129 0.000 1.208 176 W CA 1.776 59.219 57.345 0.163 0.000 1.274 176 W CB -0.094 29.454 29.460 0.147 0.000 1.138 176 W HN 0.137 nan 8.180 nan 0.000 0.515 177 Q N 0.838 120.843 119.800 0.342 0.000 2.096 177 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 177 Q C 1.841 177.784 176.000 -0.094 0.000 0.982 177 Q CA 3.145 59.019 55.803 0.120 0.000 0.850 177 Q CB -0.826 28.060 28.738 0.247 0.000 0.901 177 Q HN 0.344 nan 8.270 nan 0.000 0.422 178 V N -3.265 116.640 119.914 -0.015 0.000 3.514 178 V HA 0.489 4.609 4.120 0.000 0.000 0.301 178 V C 1.056 177.117 176.094 -0.055 0.000 1.346 178 V CA 0.527 62.805 62.300 -0.037 0.000 1.156 178 V CB -0.470 31.353 31.823 0.001 0.000 1.029 178 V HN 0.447 nan 8.190 nan 0.000 0.428 179 G N 0.630 109.365 108.800 -0.109 0.000 2.147 179 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 179 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 179 G C -0.252 174.675 174.900 0.046 0.000 1.005 179 G CA 0.590 45.644 45.100 -0.077 0.000 0.713 179 G HN 0.604 nan 8.290 nan 0.000 0.515 180 L N 0.699 121.986 121.223 0.107 0.000 2.342 180 L HA 0.704 5.044 4.340 0.000 0.000 0.271 180 L C 1.234 178.295 176.870 0.318 0.000 1.008 180 L CA -0.564 54.384 54.840 0.180 0.000 0.818 180 L CB 1.962 44.132 42.059 0.186 0.000 1.296 180 L HN 0.335 nan 8.230 nan 0.000 0.427 181 T N -1.851 112.938 114.554 0.392 0.000 2.810 181 T HA 0.232 4.582 4.350 0.000 0.000 0.277 181 T C 1.171 176.048 174.700 0.295 0.000 0.973 181 T CA -0.074 62.195 62.100 0.282 0.000 0.949 181 T CB 1.307 70.208 68.868 0.056 0.000 1.075 181 T HN 0.694 nan 8.240 nan 0.000 0.537 182 G N 0.357 109.170 108.800 0.022 0.000 2.650 182 G HA2 -0.117 3.843 3.960 0.000 0.000 0.214 182 G HA3 -0.117 3.843 3.960 0.000 0.000 0.214 182 G C 1.271 176.099 174.900 -0.120 0.000 1.136 182 G CA 0.236 45.311 45.100 -0.043 0.000 0.789 182 G HN 0.901 nan 8.290 nan 0.000 0.536 183 N N 0.187 118.734 118.700 -0.256 0.000 2.461 183 N HA -0.045 4.695 4.740 0.000 0.000 0.188 183 N C -0.146 175.058 175.510 -0.511 0.000 1.134 183 N CA 0.092 52.915 53.050 -0.378 0.000 0.878 183 N CB -0.230 38.025 38.487 -0.386 0.000 0.972 183 N HN 0.284 nan 8.380 nan 0.000 0.456 184 H N 0.981 119.871 119.070 -0.301 0.000 2.495 184 H HA 0.406 4.962 4.556 0.000 0.000 0.350 184 H C -0.152 174.553 175.328 -1.038 0.000 1.202 184 H CA -0.091 55.672 56.048 -0.476 0.000 1.322 184 H CB 1.312 30.909 29.762 -0.275 0.000 1.544 184 H HN 0.011 nan 8.280 nan 0.000 0.565 185 K N -0.127 119.892 120.400 -0.634 0.000 2.318 185 K HA 0.453 4.773 4.320 0.000 0.000 0.249 185 K C 0.547 176.976 176.600 -0.284 0.000 0.942 185 K CA -0.661 55.258 56.287 -0.614 0.000 0.808 185 K CB 2.356 34.693 32.500 -0.271 0.000 1.189 185 K HN 0.582 nan 8.250 nan 0.000 0.428 186 A N 2.450 125.265 122.820 -0.008 0.000 1.940 186 A HA -0.213 4.107 4.320 0.000 0.000 0.219 186 A C 1.781 179.437 177.584 0.121 0.000 1.176 186 A CA 1.717 53.909 52.037 0.259 0.000 0.631 186 A CB -0.594 18.574 19.000 0.280 0.000 0.814 186 A HN 0.863 nan 8.150 nan 0.000 0.446 187 K N -0.837 119.595 120.400 0.052 0.000 2.360 187 K HA -0.149 4.172 4.320 0.000 0.000 0.201 187 K C 0.194 176.813 176.600 0.032 0.000 1.046 187 K CA 1.591 57.901 56.287 0.038 0.000 0.940 187 K CB -0.227 32.282 32.500 0.014 0.000 0.748 187 K HN 0.316 nan 8.250 nan 0.000 0.465 188 D N 0.888 121.305 120.400 0.027 0.000 2.349 188 D HA 0.127 4.768 4.640 0.000 0.000 0.214 188 D C 0.464 176.795 176.300 0.052 0.000 1.063 188 D CA 0.093 54.114 54.000 0.034 0.000 0.847 188 D CB 0.247 41.065 40.800 0.030 0.000 0.933 188 D HN 0.186 nan 8.370 nan 0.000 0.513 189 L N 1.995 123.261 121.223 0.072 0.000 2.417 189 L HA 0.107 4.447 4.340 0.000 0.000 0.268 189 L C 0.880 177.780 176.870 0.051 0.000 1.158 189 L CA -0.748 54.134 54.840 0.070 0.000 0.819 189 L CB 0.396 42.525 42.059 0.117 0.000 1.112 189 L HN -0.049 nan 8.230 nan 0.000 0.458 190 N N 1.458 120.179 118.700 0.035 0.000 2.381 190 N HA 0.174 4.915 4.740 0.000 0.000 0.254 190 N C 0.578 176.109 175.510 0.035 0.000 1.264 190 N CA 0.060 53.128 53.050 0.029 0.000 0.942 190 N CB 0.719 39.217 38.487 0.018 0.000 1.190 190 N HN 0.622 nan 8.380 nan 0.000 0.495 191 A N 0.055 122.894 122.820 0.031 0.000 1.933 191 A HA -0.013 4.307 4.320 0.000 0.000 0.218 191 A C 2.170 179.774 177.584 0.034 0.000 1.175 191 A CA 1.959 54.017 52.037 0.036 0.000 0.628 191 A CB -1.537 17.481 19.000 0.030 0.000 0.814 191 A HN 0.878 nan 8.150 nan 0.000 0.444 192 A N -0.532 122.302 122.820 0.023 0.000 1.877 192 A HA -0.218 4.102 4.320 0.000 0.000 0.216 192 A C 2.130 179.726 177.584 0.020 0.000 1.186 192 A CA 1.681 53.727 52.037 0.016 0.000 0.620 192 A CB -0.588 18.415 19.000 0.003 0.000 0.822 192 A HN 0.655 nan 8.150 nan 0.000 0.443 193 Q N -1.143 118.670 119.800 0.021 0.000 2.079 193 Q HA -0.107 4.234 4.340 0.000 0.000 0.200 193 Q C 2.076 178.100 176.000 0.040 0.000 0.974 193 Q CA 1.289 57.106 55.803 0.022 0.000 0.840 193 Q CB -0.316 28.433 28.738 0.018 0.000 0.898 193 Q HN 0.548 nan 8.270 nan 0.000 0.430 194 L N 1.249 122.506 121.223 0.056 0.000 2.046 194 L HA -0.215 4.125 4.340 0.000 0.000 0.208 194 L C 1.779 178.691 176.870 0.070 0.000 1.077 194 L CA 2.121 57.003 54.840 0.069 0.000 0.747 194 L CB -0.420 41.685 42.059 0.077 0.000 0.896 194 L HN 0.165 nan 8.230 nan 0.000 0.432 195 D N -1.125 119.322 120.400 0.080 0.000 2.117 195 D HA -0.174 4.466 4.640 0.000 0.000 0.197 195 D C 2.137 178.543 176.300 0.177 0.000 0.987 195 D CA 1.248 55.329 54.000 0.134 0.000 0.829 195 D CB 0.017 40.884 40.800 0.113 0.000 0.961 195 D HN 0.434 nan 8.370 nan 0.000 0.460 196 A N -0.049 122.823 122.820 0.086 0.000 1.902 196 A HA -0.087 4.233 4.320 0.000 0.000 0.217 196 A C 2.088 179.719 177.584 0.079 0.000 1.181 196 A CA 1.168 53.244 52.037 0.065 0.000 0.623 196 A CB -0.806 18.202 19.000 0.014 0.000 0.818 196 A HN 0.388 nan 8.150 nan 0.000 0.443 197 L N -0.202 121.045 121.223 0.039 0.000 2.056 197 L HA -0.012 4.328 4.340 0.000 0.000 0.207 197 L C 2.649 179.524 176.870 0.008 0.000 1.078 197 L CA 2.170 57.004 54.840 -0.010 0.000 0.749 197 L CB -0.907 41.095 42.059 -0.095 0.000 0.901 197 L HN 0.330 nan 8.230 nan 0.000 0.433 198 A N -1.251 121.586 122.820 0.027 0.000 1.908 198 A HA -0.287 4.033 4.320 0.000 0.000 0.218 198 A C 2.142 179.691 177.584 -0.059 0.000 1.181 198 A CA 2.052 54.081 52.037 -0.014 0.000 0.627 198 A CB -1.069 17.917 19.000 -0.023 0.000 0.818 198 A HN 0.674 nan 8.150 nan 0.000 0.445 199 H N -0.604 118.465 119.070 -0.003 0.000 2.321 199 H HA 0.080 4.636 4.556 0.000 0.000 0.300 199 H C 2.450 177.783 175.328 0.008 0.000 1.087 199 H CA 1.740 57.788 56.048 -0.001 0.000 1.319 199 H CB -0.149 29.613 29.762 -0.001 0.000 1.379 199 H HN 0.515 nan 8.280 nan 0.000 0.501 200 A N 0.487 123.385 122.820 0.130 0.000 1.969 200 A HA -0.105 4.215 4.320 0.000 0.000 0.218 200 A C 2.261 179.889 177.584 0.074 0.000 1.169 200 A CA 1.089 53.188 52.037 0.105 0.000 0.635 200 A CB -0.743 18.315 19.000 0.097 0.000 0.810 200 A HN 0.349 nan 8.150 nan 0.000 0.445 201 L N -0.831 120.409 121.223 0.029 0.000 2.187 201 L HA -0.179 4.161 4.340 0.000 0.000 0.213 201 L C 2.310 179.166 176.870 -0.024 0.000 1.100 201 L CA 0.969 55.807 54.840 -0.004 0.000 0.765 201 L CB -0.312 41.729 42.059 -0.030 0.000 0.904 201 L HN 0.409 nan 8.230 nan 0.000 0.437 202 L N -1.746 119.465 121.223 -0.020 0.000 2.286 202 L HA -0.003 4.337 4.340 0.000 0.000 0.203 202 L C 2.264 179.157 176.870 0.038 0.000 1.068 202 L CA 0.480 55.307 54.840 -0.022 0.000 0.811 202 L CB -0.267 41.759 42.059 -0.056 0.000 0.989 202 L HN 0.111 nan 8.230 nan 0.000 0.467 203 E N 0.632 120.876 120.200 0.073 0.000 2.152 203 E HA -0.118 4.232 4.350 0.000 0.000 0.192 203 E C 2.236 178.943 176.600 0.178 0.000 0.983 203 E CA 0.976 57.442 56.400 0.110 0.000 0.818 203 E CB 0.134 29.895 29.700 0.101 0.000 0.758 203 E HN 0.431 nan 8.360 nan 0.000 0.467 204 I N 0.914 121.599 120.570 0.193 0.000 2.286 204 I HA -0.130 4.040 4.170 0.000 0.000 0.245 204 I C -0.842 175.420 176.117 0.241 0.000 1.104 204 I CA 0.682 62.168 61.300 0.311 0.000 1.397 204 I CB -1.086 37.109 38.000 0.324 0.000 1.072 204 I HN 0.038 nan 8.210 nan 0.000 0.417 205 P HA -0.136 nan 4.420 nan 0.000 0.216 205 P C 1.461 178.804 177.300 0.072 0.000 1.150 205 P CA 1.499 64.615 63.100 0.027 0.000 0.837 205 P CB -0.086 31.594 31.700 -0.033 0.000 0.786 206 R N -2.087 118.488 120.500 0.125 0.000 2.092 206 R HA -0.088 4.252 4.340 0.000 0.000 0.231 206 R C 2.180 178.635 176.300 0.258 0.000 1.119 206 R CA 0.983 57.194 56.100 0.185 0.000 0.970 206 R CB -0.875 29.512 30.300 0.145 0.000 0.864 206 R HN 0.169 nan 8.270 nan 0.000 0.440 207 F N 1.056 121.055 119.950 0.081 0.000 2.146 207 F HA -0.117 4.410 4.527 0.000 0.000 0.298 207 F C 2.469 178.277 175.800 0.013 0.000 1.096 207 F CA 1.356 59.410 58.000 0.089 0.000 1.275 207 F CB -0.707 38.400 39.000 0.178 0.000 1.008 207 F HN -0.114 nan 8.300 nan 0.000 0.480 208 S N -0.658 114.924 115.700 -0.196 0.000 2.359 208 S HA -0.296 4.174 4.470 0.000 0.000 0.224 208 S C 2.172 176.574 174.600 -0.329 0.000 1.035 208 S CA 1.529 59.294 58.200 -0.725 0.000 1.018 208 S CB -1.061 61.568 63.200 -0.952 0.000 0.876 208 S HN 0.557 nan 8.310 nan 0.000 0.448 209 Y N 2.159 122.327 120.300 -0.220 0.000 2.165 209 Y HA -0.063 4.487 4.550 0.000 0.000 0.286 209 Y C 2.369 178.201 175.900 -0.114 0.000 1.155 209 Y CA 1.354 59.371 58.100 -0.139 0.000 1.164 209 Y CB -1.104 37.306 38.460 -0.082 0.000 0.978 209 Y HN 0.299 nan 8.280 nan 0.000 0.513 210 A N -1.110 121.546 122.820 -0.274 0.000 1.968 210 A HA -0.058 4.262 4.320 0.000 0.000 0.217 210 A C 1.998 179.425 177.584 -0.260 0.000 1.169 210 A CA 2.198 54.045 52.037 -0.316 0.000 0.638 210 A CB -0.927 18.038 19.000 -0.059 0.000 0.812 210 A HN 0.590 nan 8.150 nan 0.000 0.446 211 T N -4.691 109.696 114.554 -0.278 0.000 3.087 211 T HA 0.185 4.535 4.350 0.000 0.000 0.283 211 T C 1.388 175.937 174.700 -0.252 0.000 0.956 211 T CA 0.418 62.366 62.100 -0.253 0.000 0.894 211 T CB -0.077 68.618 68.868 -0.289 0.000 1.160 211 T HN 0.342 nan 8.240 nan 0.000 0.532 212 R N 1.786 122.114 120.500 -0.285 0.000 2.115 212 R HA 0.161 4.501 4.340 0.000 0.000 0.230 212 R C 2.366 178.573 176.300 -0.156 0.000 1.111 212 R CA 1.680 57.645 56.100 -0.224 0.000 0.976 212 R CB -0.905 29.196 30.300 -0.332 0.000 0.870 212 R HN 0.401 nan 8.270 nan 0.000 0.445 213 G N 0.073 108.781 108.800 -0.153 0.000 2.776 213 G HA2 -0.095 3.865 3.960 0.000 0.000 0.209 213 G HA3 -0.095 3.865 3.960 0.000 0.000 0.209 213 G C 0.008 174.852 174.900 -0.095 0.000 1.145 213 G CA -0.047 44.987 45.100 -0.110 0.000 0.791 213 G HN 0.400 nan 8.290 nan 0.000 0.530 224 L N 1.507 122.850 121.223 0.200 0.000 2.341 224 L HA 0.660 5.000 4.340 0.000 0.000 0.267 224 L C 0.004 176.783 176.870 -0.153 0.000 1.009 224 L CA -0.851 53.990 54.840 0.002 0.000 0.819 224 L CB 1.768 43.785 42.059 -0.070 0.000 1.323 224 L HN 0.808 nan 8.230 nan 0.000 0.425 225 F N 2.864 122.298 119.950 -0.860 0.000 2.607 225 F HA 0.273 4.800 4.527 0.000 0.000 0.374 225 F C 0.464 176.017 175.800 -0.412 0.000 1.104 225 F CA 0.125 57.638 58.000 -0.811 0.000 1.296 225 F CB 0.296 38.758 39.000 -0.896 0.000 1.085 225 F HN 0.512 nan 8.300 nan 0.000 0.584 226 R N 4.140 123.958 120.500 -1.136 0.000 2.707 226 R HA 0.500 4.840 4.340 0.000 0.000 0.272 226 R C -1.968 173.645 176.300 -1.146 0.000 1.011 226 R CA -1.002 54.524 56.100 -0.957 0.000 0.893 226 R CB 0.731 30.774 30.300 -0.429 0.000 1.233 226 R HN 0.366 nan 8.270 nan 0.000 0.464 227 F N 1.998 121.609 119.950 -0.564 0.000 2.495 227 F HA 0.267 4.794 4.527 0.000 0.000 0.365 227 F C 1.390 176.961 175.800 -0.381 0.000 1.090 227 F CA -0.401 57.363 58.000 -0.393 0.000 1.235 227 F CB 0.803 39.695 39.000 -0.180 0.000 1.119 227 F HN 0.480 nan 8.300 nan 0.000 0.562 228 K N 2.099 122.347 120.400 -0.253 0.000 2.242 228 K HA 0.090 4.410 4.320 0.000 0.000 0.200 228 K C 1.368 177.610 176.600 -0.597 0.000 1.050 228 K CA 1.223 57.158 56.287 -0.587 0.000 0.981 228 K CB 0.040 31.826 32.500 -1.189 0.000 0.795 228 K HN 0.573 nan 8.250 nan 0.000 0.477 229 V N -3.256 116.424 119.914 -0.390 0.000 3.368 229 V HA 0.284 4.404 4.120 0.000 0.000 0.255 229 V C 0.548 176.523 176.094 -0.199 0.000 1.466 229 V CA -0.526 61.613 62.300 -0.269 0.000 1.095 229 V CB -0.530 31.168 31.823 -0.209 0.000 0.899 229 V HN -0.017 nan 8.190 nan 0.000 0.440 230 F N 4.148 123.872 119.950 -0.376 0.000 2.590 230 F HA 0.267 4.794 4.527 0.000 0.000 0.389 230 F C 1.256 176.479 175.800 -0.960 0.000 1.049 230 F CA 1.147 58.691 58.000 -0.759 0.000 1.199 230 F CB -1.071 37.423 39.000 -0.843 0.000 1.058 230 F HN 0.511 nan 8.300 nan 0.000 0.556 231 H N 3.554 121.336 119.070 -2.146 0.000 2.958 231 H HA -0.210 4.346 4.556 0.000 0.000 0.274 231 H C 0.978 175.927 175.328 -0.632 0.000 1.184 231 H CA 0.810 56.047 56.048 -1.352 0.000 1.143 231 H CB -0.702 28.442 29.762 -1.029 0.000 1.297 231 H HN 0.678 nan 8.280 nan 0.000 0.356 232 R N 1.687 121.943 120.500 -0.407 0.000 2.546 232 R HA 0.031 4.371 4.340 0.000 0.000 0.320 232 R C 0.010 176.267 176.300 -0.071 0.000 1.021 232 R CA 0.065 56.059 56.100 -0.177 0.000 1.088 232 R CB 0.414 30.613 30.300 -0.168 0.000 1.278 232 R HN 0.330 nan 8.270 nan 0.000 0.557 233 D N 0.274 120.693 120.400 0.032 0.000 2.488 233 D HA -0.032 4.608 4.640 0.000 0.000 0.238 233 D C 1.016 177.314 176.300 -0.004 0.000 1.138 233 D CA 1.236 55.277 54.000 0.068 0.000 0.873 233 D CB 0.958 41.856 40.800 0.163 0.000 1.183 233 D HN 0.258 nan 8.370 nan 0.000 0.458 234 G N 2.302 111.087 108.800 -0.025 0.000 2.195 234 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 234 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 234 G C 0.042 174.919 174.900 -0.037 0.000 0.984 234 G CA 0.250 45.331 45.100 -0.032 0.000 0.633 234 G HN 0.651 nan 8.290 nan 0.000 0.525 235 E N 1.539 121.711 120.200 -0.045 0.000 2.248 235 E HA 0.487 4.838 4.350 0.000 0.000 0.272 235 E C -2.509 174.064 176.600 -0.046 0.000 1.008 235 E CA -2.121 54.251 56.400 -0.046 0.000 0.856 235 E CB 1.533 31.198 29.700 -0.058 0.000 1.120 235 E HN 0.136 nan 8.360 nan 0.000 0.397 236 P HA -0.022 nan 4.420 nan 0.000 0.276 236 P C -0.193 177.096 177.300 -0.017 0.000 1.235 236 P CA -0.440 62.647 63.100 -0.021 0.000 0.772 236 P CB 0.366 32.061 31.700 -0.009 0.000 0.871 237 C N 4.437 123.741 119.300 0.008 0.000 2.596 237 C HA -0.013 4.447 4.460 0.000 0.000 0.414 237 C C 2.075 177.119 174.990 0.089 0.000 1.396 237 C CA 0.098 59.152 59.018 0.060 0.000 1.698 237 C CB -1.183 26.653 27.740 0.161 0.000 2.572 237 C HN 0.739 nan 8.230 nan 0.000 0.604 238 E N 3.579 123.831 120.200 0.087 0.000 2.347 238 E HA -0.180 4.170 4.350 0.000 0.000 0.196 238 E C 2.022 178.732 176.600 0.183 0.000 1.008 238 E CA 0.783 57.242 56.400 0.099 0.000 0.852 238 E CB 0.022 29.755 29.700 0.055 0.000 0.783 238 E HN 0.844 nan 8.360 nan 0.000 0.505 239 R N 0.879 121.567 120.500 0.314 0.000 2.075 239 R HA -0.003 4.337 4.340 0.000 0.000 0.220 239 R C 2.074 178.456 176.300 0.136 0.000 1.118 239 R CA 1.570 57.812 56.100 0.237 0.000 0.986 239 R CB 0.037 30.492 30.300 0.258 0.000 0.884 239 R HN 0.420 nan 8.270 nan 0.000 0.439 240 C N -2.613 116.771 119.300 0.139 0.000 3.559 240 C HA 0.601 5.061 4.460 0.000 0.000 0.314 240 C C 1.396 176.427 174.990 0.067 0.000 1.419 240 C CA 0.025 59.095 59.018 0.087 0.000 1.775 240 C CB 0.393 28.183 27.740 0.082 0.000 2.430 240 C HN 0.676 nan 8.230 nan 0.000 0.686 241 G N 1.555 110.397 108.800 0.069 0.000 2.199 241 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 241 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 241 G C 0.186 175.099 174.900 0.021 0.000 0.982 241 G CA 0.408 45.531 45.100 0.039 0.000 0.632 241 G HN 0.733 nan 8.290 nan 0.000 0.529 242 S N 0.784 116.498 115.700 0.023 0.000 2.584 242 S HA 0.508 4.978 4.470 0.000 0.000 0.270 242 S C 0.750 175.328 174.600 -0.035 0.000 1.346 242 S CA -0.259 57.934 58.200 -0.011 0.000 1.018 242 S CB 0.664 63.849 63.200 -0.026 0.000 0.899 242 S HN 0.305 nan 8.310 nan 0.000 0.542 243 I N 2.686 123.219 120.570 -0.062 0.000 2.396 243 I HA 0.191 4.361 4.170 0.000 0.000 0.289 243 I C 0.462 176.499 176.117 -0.133 0.000 1.056 243 I CA -0.633 60.621 61.300 -0.076 0.000 1.365 243 I CB -0.494 37.469 38.000 -0.062 0.000 1.407 243 I HN 0.516 nan 8.210 nan 0.000 0.509 244 I N 6.550 127.051 120.570 -0.116 0.000 2.710 244 I HA -0.016 4.154 4.170 0.000 0.000 0.286 244 I C 0.897 176.916 176.117 -0.163 0.000 1.181 244 I CA 0.357 61.565 61.300 -0.154 0.000 1.430 244 I CB 0.313 38.260 38.000 -0.088 0.000 1.367 244 I HN 0.537 nan 8.210 nan 0.000 0.577 245 E N 5.593 125.615 120.200 -0.297 0.000 2.221 245 E HA 0.407 4.757 4.350 0.000 0.000 0.268 245 E C -0.736 175.840 176.600 -0.039 0.000 0.933 245 E CA -1.068 55.211 56.400 -0.203 0.000 0.809 245 E CB 2.172 31.648 29.700 -0.375 0.000 1.190 245 E HN 0.363 nan 8.360 nan 0.000 0.406 246 K N 1.623 122.015 120.400 -0.014 0.000 2.358 246 K HA 0.373 4.693 4.320 0.000 0.000 0.260 246 K C -0.882 175.708 176.600 -0.017 0.000 0.956 246 K CA -0.150 56.034 56.287 -0.172 0.000 0.834 246 K CB 1.842 34.189 32.500 -0.256 0.000 1.102 246 K HN 0.509 nan 8.250 nan 0.000 0.431 247 T N 0.714 115.292 114.554 0.040 0.000 2.565 247 T HA 0.483 4.834 4.350 0.000 0.000 0.266 247 T C -1.115 173.627 174.700 0.070 0.000 0.905 247 T CA -0.370 61.795 62.100 0.108 0.000 1.122 247 T CB 1.160 70.170 68.868 0.235 0.000 1.437 247 T HN 0.713 nan 8.240 nan 0.000 0.506 248 T N 0.682 115.282 114.554 0.077 0.000 2.887 248 T HA 0.780 5.130 4.350 0.000 0.000 0.288 248 T C -1.379 173.337 174.700 0.027 0.000 1.021 248 T CA -0.768 61.371 62.100 0.065 0.000 1.000 248 T CB 1.481 70.370 68.868 0.035 0.000 1.034 248 T HN 0.540 nan 8.240 nan 0.000 0.467 249 L N 2.128 123.351 121.223 0.000 0.000 2.505 249 L HA 0.598 4.939 4.340 0.000 0.000 0.266 249 L C 0.180 176.994 176.870 -0.093 0.000 0.954 249 L CA 0.415 55.162 54.840 -0.155 0.000 0.852 249 L CB 1.912 43.662 42.059 -0.516 0.000 1.282 249 L HN 1.018 nan 8.230 nan 0.000 0.403 250 S N 2.198 117.849 115.700 -0.082 0.000 3.635 250 S HA -0.204 4.266 4.470 0.000 0.000 0.328 250 S C 0.741 175.346 174.600 0.009 0.000 1.135 250 S CA 1.049 59.229 58.200 -0.032 0.000 0.942 250 S CB -1.871 61.318 63.200 -0.019 0.000 0.930 250 S HN 1.174 nan 8.310 nan 0.000 0.512 251 S N -0.875 114.832 115.700 0.011 0.000 3.490 251 S HA -0.203 4.267 4.470 0.000 0.000 0.301 251 S C 0.222 174.859 174.600 0.061 0.000 1.233 251 S CA 1.427 59.647 58.200 0.033 0.000 0.914 251 S CB -0.581 62.639 63.200 0.033 0.000 1.047 251 S HN 0.726 nan 8.310 nan 0.000 0.602 252 R N 0.013 120.561 120.500 0.080 0.000 2.795 252 R HA 0.543 4.883 4.340 0.000 0.000 0.275 252 R C -3.116 173.274 176.300 0.151 0.000 0.981 252 R CA -2.274 53.903 56.100 0.128 0.000 0.917 252 R CB 0.208 30.603 30.300 0.158 0.000 1.202 252 R HN 0.012 nan 8.270 nan 0.000 0.469 253 P HA 0.108 nan 4.420 nan 0.000 0.267 253 P C -0.803 176.633 177.300 0.227 0.000 1.200 253 P CA 0.108 63.278 63.100 0.117 0.000 0.772 253 P CB 0.359 32.133 31.700 0.124 0.000 0.855 254 F N 2.738 122.610 119.950 -0.129 0.000 2.557 254 F HA 0.464 4.991 4.527 0.000 0.000 0.316 254 F C -1.505 174.235 175.800 -0.099 0.000 1.141 254 F CA -0.912 57.092 58.000 0.006 0.000 0.922 254 F CB 1.216 40.232 39.000 0.026 0.000 1.194 254 F HN 0.171 nan 8.300 nan 0.000 0.443 255 Y N 5.824 125.917 120.300 -0.345 0.000 2.377 255 Y HA 0.605 5.155 4.550 0.000 0.000 0.339 255 Y C -0.581 175.167 175.900 -0.254 0.000 1.011 255 Y CA -0.848 57.152 58.100 -0.167 0.000 1.093 255 Y CB 1.387 39.800 38.460 -0.078 0.000 1.201 255 Y HN 0.631 nan 8.280 nan 0.000 0.455 256 W N 1.242 122.448 121.300 -0.157 0.000 3.059 256 W HA 0.510 5.170 4.660 0.000 0.000 0.329 256 W C -2.257 174.321 176.519 0.098 0.000 1.246 256 W CA -1.954 55.365 57.345 -0.043 0.000 1.190 256 W CB 0.928 30.362 29.460 -0.042 0.000 1.423 256 W HN 0.732 nan 8.180 nan 0.000 0.571 257 C N 5.055 124.423 119.300 0.113 0.000 2.281 257 C HA 0.480 4.940 4.460 0.000 0.000 0.325 257 C C -0.439 174.371 174.990 -0.301 0.000 1.282 257 C CA -1.986 56.946 59.018 -0.143 0.000 1.640 257 C CB 0.671 28.535 27.740 0.207 0.000 2.288 257 C HN 0.397 nan 8.230 nan 0.000 0.507 258 P HA 0.067 nan 4.420 nan 0.000 0.233 258 P C 1.162 178.408 177.300 -0.089 0.000 1.167 258 P CA 1.282 64.131 63.100 -0.419 0.000 0.770 258 P CB 0.128 31.573 31.700 -0.426 0.000 0.837 259 G N 0.027 108.791 108.800 -0.061 0.000 2.603 259 G HA2 -0.104 3.856 3.960 0.000 0.000 0.214 259 G HA3 -0.104 3.856 3.960 0.000 0.000 0.214 259 G C 1.251 176.199 174.900 0.080 0.000 1.140 259 G CA 0.805 45.930 45.100 0.041 0.000 0.800 259 G HN 0.464 nan 8.290 nan 0.000 0.533 260 C N -1.652 117.641 119.300 -0.011 0.000 3.772 260 C HA 0.558 5.019 4.460 0.000 0.000 0.293 260 C C 0.031 174.934 174.990 -0.145 0.000 1.659 260 C CA -0.930 58.089 59.018 0.002 0.000 1.810 260 C CB -0.802 26.928 27.740 -0.017 0.000 3.059 260 C HN 0.163 nan 8.230 nan 0.000 0.617 261 Q N 1.595 121.258 119.800 -0.229 0.000 2.322 261 Q HA 0.617 4.957 4.340 0.000 0.000 0.265 261 Q C -0.693 175.115 176.000 -0.321 0.000 0.985 261 Q CA -0.002 55.759 55.803 -0.071 0.000 0.849 261 Q CB 1.625 30.546 28.738 0.304 0.000 1.274 261 Q HN 0.653 nan 8.270 nan 0.000 0.449 262 H N 0.000 119.215 119.070 0.241 0.000 2.539 262 H HA 0.000 4.556 4.556 0.000 0.000 0.296 262 H CA 0.000 56.194 56.048 0.244 0.000 1.023 262 H CB 0.000 29.855 29.762 0.156 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496