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 2ea0_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 0.000 177.331 177.300 0.052 0.000 1.155 1 P CA 0.000 63.162 63.100 0.103 0.000 0.800 1 P CB 0.000 31.745 31.700 0.075 0.000 0.726 2 E N 0.011 120.242 120.200 0.052 0.000 2.803 2 E HA 0.513 4.863 4.350 0.000 0.000 0.250 2 E C 1.220 177.779 176.600 -0.067 0.000 1.102 2 E CA -0.627 55.739 56.400 -0.056 0.000 1.017 2 E CB 0.572 30.133 29.700 -0.232 0.000 1.346 2 E HN 0.380 nan 8.360 nan 0.000 0.532 3 G N 0.978 109.714 108.800 -0.107 0.000 2.476 3 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 3 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 3 G C -1.026 173.814 174.900 -0.100 0.000 1.164 3 G CA 0.838 45.873 45.100 -0.109 0.000 0.768 3 G HN 0.336 nan 8.290 nan 0.000 0.560 4 P HA -0.030 nan 4.420 nan 0.000 0.215 4 P C 1.461 178.808 177.300 0.078 0.000 1.153 4 P CA 1.331 64.441 63.100 0.016 0.000 0.853 4 P CB 0.069 31.782 31.700 0.021 0.000 0.788 5 E N -1.076 119.157 120.200 0.055 0.000 2.107 5 E HA -0.084 4.267 4.350 0.000 0.000 0.191 5 E C 1.908 178.536 176.600 0.046 0.000 0.982 5 E CA 0.763 57.201 56.400 0.064 0.000 0.809 5 E CB -0.798 28.950 29.700 0.081 0.000 0.756 5 E HN 0.153 nan 8.360 nan 0.000 0.459 6 I N 0.531 121.104 120.570 0.005 0.000 2.353 6 I HA -0.125 4.045 4.170 0.000 0.000 0.248 6 I C 2.235 178.327 176.117 -0.042 0.000 1.119 6 I CA 0.948 62.235 61.300 -0.022 0.000 1.417 6 I CB -0.674 37.280 38.000 -0.076 0.000 1.078 6 I HN 0.042 nan 8.210 nan 0.000 0.421 7 R N 1.429 121.891 120.500 -0.062 0.000 2.075 7 R HA -0.073 4.267 4.340 0.000 0.000 0.232 7 R C 2.359 178.711 176.300 0.088 0.000 1.126 7 R CA 1.308 57.354 56.100 -0.090 0.000 0.963 7 R CB -0.300 29.781 30.300 -0.366 0.000 0.858 7 R HN 0.189 nan 8.270 nan 0.000 0.435 8 R N -0.327 120.293 120.500 0.199 0.000 2.091 8 R HA -0.074 4.266 4.340 0.000 0.000 0.238 8 R C 2.253 178.586 176.300 0.055 0.000 1.136 8 R CA 1.633 57.832 56.100 0.164 0.000 0.959 8 R CB -0.506 29.851 30.300 0.094 0.000 0.856 8 R HN 0.312 nan 8.270 nan 0.000 0.437 9 A N 1.061 123.899 122.820 0.030 0.000 1.877 9 A HA -0.139 4.181 4.320 0.000 0.000 0.216 9 A C 2.370 179.890 177.584 -0.107 0.000 1.186 9 A CA 1.753 53.786 52.037 -0.006 0.000 0.620 9 A CB -0.804 18.223 19.000 0.045 0.000 0.822 9 A HN 0.415 nan 8.150 nan 0.000 0.443 10 A N 0.002 122.746 122.820 -0.126 0.000 1.933 10 A HA -0.199 4.121 4.320 0.000 0.000 0.218 10 A C 1.740 179.252 177.584 -0.120 0.000 1.175 10 A CA 1.955 53.880 52.037 -0.186 0.000 0.628 10 A CB -0.645 18.264 19.000 -0.151 0.000 0.814 10 A HN 0.472 nan 8.150 nan 0.000 0.444 11 D N 0.296 120.672 120.400 -0.039 0.000 2.123 11 D HA -0.140 4.500 4.640 0.000 0.000 0.196 11 D C 1.625 177.901 176.300 -0.039 0.000 0.992 11 D CA 1.260 55.254 54.000 -0.010 0.000 0.833 11 D CB -0.381 40.451 40.800 0.053 0.000 0.954 11 D HN 0.381 nan 8.370 nan 0.000 0.455 12 N N 0.329 119.001 118.700 -0.047 0.000 2.188 12 N HA -0.056 4.684 4.740 0.000 0.000 0.184 12 N C 2.083 177.545 175.510 -0.081 0.000 1.018 12 N CA 0.347 53.368 53.050 -0.047 0.000 0.858 12 N CB -0.265 38.208 38.487 -0.023 0.000 0.989 12 N HN 0.273 nan 8.380 nan 0.000 0.426 13 L N 1.168 122.297 121.223 -0.157 0.000 2.046 13 L HA -0.115 4.225 4.340 0.000 0.000 0.208 13 L C 2.118 178.898 176.870 -0.151 0.000 1.077 13 L CA 1.167 55.872 54.840 -0.224 0.000 0.747 13 L CB -0.421 41.363 42.059 -0.458 0.000 0.896 13 L HN 0.180 nan 8.230 nan 0.000 0.432 14 E N 0.445 120.571 120.200 -0.123 0.000 2.047 14 E HA -0.197 4.153 4.350 0.000 0.000 0.191 14 E C 2.353 178.921 176.600 -0.052 0.000 0.987 14 E CA 1.130 57.484 56.400 -0.078 0.000 0.799 14 E CB -0.167 29.503 29.700 -0.049 0.000 0.752 14 E HN 0.479 nan 8.360 nan 0.000 0.449 15 A N 1.445 124.239 122.820 -0.043 0.000 1.978 15 A HA -0.167 4.153 4.320 0.000 0.000 0.220 15 A C 2.330 179.897 177.584 -0.027 0.000 1.170 15 A CA 1.835 53.855 52.037 -0.029 0.000 0.636 15 A CB -0.510 18.476 19.000 -0.024 0.000 0.810 15 A HN 0.301 nan 8.150 nan 0.000 0.448 16 A N -0.212 122.588 122.820 -0.033 0.000 1.898 16 A HA 0.203 4.523 4.320 0.000 0.000 0.214 16 A C 1.859 179.433 177.584 -0.016 0.000 1.183 16 A CA 1.498 53.522 52.037 -0.020 0.000 0.622 16 A CB -0.361 18.629 19.000 -0.017 0.000 0.824 16 A HN 1.153 nan 8.150 nan 0.000 0.444 17 I N -4.877 115.678 120.570 -0.026 0.000 4.541 17 I HA 0.346 4.516 4.170 0.000 0.000 0.337 17 I C 0.272 176.386 176.117 -0.005 0.000 1.338 17 I CA -0.425 60.871 61.300 -0.006 0.000 1.244 17 I CB 0.113 38.121 38.000 0.013 0.000 1.417 17 I HN -0.040 nan 8.210 nan 0.000 0.501 18 K N 2.582 122.965 120.400 -0.028 0.000 2.484 18 K HA 0.263 4.583 4.320 0.000 0.000 0.280 18 K C 1.305 177.887 176.600 -0.030 0.000 1.013 18 K CA 1.504 57.773 56.287 -0.030 0.000 1.029 18 K CB 0.235 32.704 32.500 -0.051 0.000 0.902 18 K HN 0.542 nan 8.250 nan 0.000 0.481 19 G N 3.205 112.003 108.800 -0.005 0.000 2.205 19 G HA2 -0.295 3.666 3.960 0.000 0.000 0.261 19 G HA3 -0.295 3.666 3.960 0.000 0.000 0.261 19 G C -0.347 174.448 174.900 -0.175 0.000 0.980 19 G CA 0.414 45.434 45.100 -0.134 0.000 0.632 19 G HN 0.603 nan 8.290 nan 0.000 0.533 20 K N 1.429 121.812 120.400 -0.028 0.000 2.183 20 K HA 0.476 4.796 4.320 0.000 0.000 0.274 20 K C -2.554 174.079 176.600 0.056 0.000 1.009 20 K CA -1.993 54.285 56.287 -0.015 0.000 0.888 20 K CB 1.484 33.986 32.500 0.003 0.000 1.078 20 K HN -0.003 nan 8.250 nan 0.000 0.459 21 P HA -0.029 nan 4.420 nan 0.000 0.265 21 P C -0.715 176.636 177.300 0.085 0.000 1.193 21 P CA 0.089 63.245 63.100 0.094 0.000 0.765 21 P CB 0.409 32.142 31.700 0.056 0.000 0.823 22 L N 2.874 124.157 121.223 0.100 0.000 2.360 22 L HA 0.155 4.495 4.340 0.000 0.000 0.276 22 L C 1.690 178.587 176.870 0.046 0.000 1.121 22 L CA 0.202 55.086 54.840 0.073 0.000 0.845 22 L CB 0.367 42.469 42.059 0.072 0.000 1.143 22 L HN 0.487 nan 8.230 nan 0.000 0.452 23 T N -2.572 112.003 114.554 0.035 0.000 3.037 23 T HA 0.143 4.493 4.350 0.000 0.000 0.251 23 T C 0.194 174.905 174.700 0.019 0.000 1.079 23 T CA -0.100 62.015 62.100 0.024 0.000 1.067 23 T CB 0.235 69.114 68.868 0.019 0.000 0.948 23 T HN 0.495 nan 8.240 nan 0.000 0.496 24 D N -0.312 120.099 120.400 0.017 0.000 2.736 24 D HA 0.559 5.199 4.640 0.000 0.000 0.223 24 D C -1.809 174.491 176.300 0.000 0.000 1.231 24 D CA -0.521 53.487 54.000 0.013 0.000 0.818 24 D CB 2.500 43.307 40.800 0.011 0.000 1.587 24 D HN 0.003 nan 8.370 nan 0.000 0.463 25 V N 2.884 122.790 119.914 -0.014 0.000 2.623 25 V HA 0.636 4.756 4.120 0.000 0.000 0.304 25 V C -1.248 174.783 176.094 -0.106 0.000 1.054 25 V CA -0.761 61.473 62.300 -0.110 0.000 0.882 25 V CB 1.902 33.646 31.823 -0.131 0.000 1.002 25 V HN 0.668 nan 8.190 nan 0.000 0.424 26 W N 6.115 127.123 121.300 -0.487 0.000 2.998 26 W HA 0.810 5.470 4.660 0.000 0.000 0.335 26 W C -2.100 174.029 176.519 -0.651 0.000 1.110 26 W CA -0.736 56.367 57.345 -0.403 0.000 1.230 26 W CB 1.837 31.170 29.460 -0.212 0.000 1.405 26 W HN 0.394 nan 8.180 nan 0.000 0.493 27 F N 3.997 123.437 119.950 -0.851 0.000 2.551 27 F HA 0.553 5.080 4.527 0.000 0.000 0.316 27 F C 1.027 175.868 175.800 -1.597 0.000 1.089 27 F CA -0.491 56.952 58.000 -0.930 0.000 0.915 27 F CB 1.756 40.497 39.000 -0.431 0.000 1.186 27 F HN 0.510 nan 8.300 nan 0.000 0.456 28 A N 2.057 124.152 122.820 -1.207 0.000 1.968 28 A HA 0.047 4.368 4.320 0.000 0.000 0.217 28 A C 0.557 178.030 177.584 -0.185 0.000 1.169 28 A CA 0.873 52.455 52.037 -0.759 0.000 0.638 28 A CB -0.478 18.362 19.000 -0.268 0.000 0.812 28 A HN 0.418 nan 8.150 nan 0.000 0.446 29 F N -0.067 119.779 119.950 -0.173 0.000 2.504 29 F HA 0.304 4.831 4.527 0.000 0.000 0.369 29 F C -1.471 174.274 175.800 -0.092 0.000 1.082 29 F CA -2.437 55.508 58.000 -0.091 0.000 1.216 29 F CB 0.192 39.154 39.000 -0.063 0.000 1.108 29 F HN 0.019 nan 8.300 nan 0.000 0.554 30 P HA -0.219 nan 4.420 nan 0.000 0.216 30 P C 1.511 178.821 177.300 0.017 0.000 1.150 30 P CA 1.548 64.670 63.100 0.037 0.000 0.843 30 P CB 0.057 31.768 31.700 0.018 0.000 0.787 31 Q N -0.588 119.230 119.800 0.029 0.000 2.436 31 Q HA -0.048 4.292 4.340 0.000 0.000 0.209 31 Q C 1.550 177.558 176.000 0.013 0.000 0.965 31 Q CA 1.183 56.989 55.803 0.005 0.000 0.910 31 Q CB -0.858 27.885 28.738 0.008 0.000 0.980 31 Q HN 0.342 nan 8.270 nan 0.000 0.491 32 L N -0.010 121.229 121.223 0.027 0.000 2.616 32 L HA 0.145 4.485 4.340 0.000 0.000 0.229 32 L C 2.051 178.931 176.870 0.016 0.000 1.110 32 L CA -0.084 54.738 54.840 -0.030 0.000 0.884 32 L CB 0.060 41.890 42.059 -0.382 0.000 1.115 32 L HN 0.005 nan 8.230 nan 0.000 0.481 33 K N -0.231 120.175 120.400 0.010 0.000 2.209 33 K HA -0.156 4.164 4.320 0.000 0.000 0.204 33 K C 2.005 178.601 176.600 -0.008 0.000 1.048 33 K CA 1.506 57.816 56.287 0.037 0.000 0.940 33 K CB -0.242 32.250 32.500 -0.013 0.000 0.729 33 K HN 0.144 nan 8.250 nan 0.000 0.451 34 T N 0.078 114.536 114.554 -0.160 0.000 2.929 34 T HA -0.141 4.209 4.350 0.000 0.000 0.271 34 T C 1.272 175.799 174.700 -0.288 0.000 1.085 34 T CA 1.089 63.026 62.100 -0.273 0.000 1.125 34 T CB -0.130 68.479 68.868 -0.431 0.000 0.874 34 T HN 0.192 nan 8.240 nan 0.000 0.494 35 Y N 1.240 121.549 120.300 0.015 0.000 2.511 35 Y HA 0.238 4.788 4.550 0.000 0.000 0.279 35 Y C 2.492 178.455 175.900 0.106 0.000 1.157 35 Y CA -0.115 58.004 58.100 0.031 0.000 1.300 35 Y CB -0.314 38.125 38.460 -0.036 0.000 1.052 35 Y HN 0.347 nan 8.280 nan 0.000 0.529 36 Q N -0.013 119.937 119.800 0.250 0.000 1.993 36 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 36 Q C 2.491 178.535 176.000 0.074 0.000 0.984 36 Q CA 2.241 58.137 55.803 0.155 0.000 0.837 36 Q CB -0.353 28.447 28.738 0.103 0.000 0.902 36 Q HN 0.535 nan 8.270 nan 0.000 0.423 37 S N 0.366 116.097 115.700 0.052 0.000 2.382 37 S HA -0.255 4.215 4.470 0.000 0.000 0.228 37 S C 1.982 176.597 174.600 0.026 0.000 1.027 37 S CA 1.303 59.521 58.200 0.030 0.000 0.991 37 S CB -0.327 62.884 63.200 0.019 0.000 0.823 37 S HN 0.344 nan 8.310 nan 0.000 0.469 38 Q N 0.549 120.372 119.800 0.037 0.000 2.234 38 Q HA 0.012 4.352 4.340 0.000 0.000 0.206 38 Q C 1.843 177.845 176.000 0.005 0.000 0.980 38 Q CA 1.347 57.172 55.803 0.036 0.000 0.869 38 Q CB -0.194 28.595 28.738 0.084 0.000 0.912 38 Q HN 0.653 nan 8.270 nan 0.000 0.436 39 L N 0.068 121.278 121.223 -0.021 0.000 2.554 39 L HA 0.220 4.560 4.340 0.000 0.000 0.225 39 L C 0.415 177.250 176.870 -0.058 0.000 1.104 39 L CA -0.409 54.359 54.840 -0.120 0.000 0.866 39 L CB 0.410 42.294 42.059 -0.292 0.000 1.047 39 L HN 0.141 nan 8.230 nan 0.000 0.468 40 I N 0.671 121.233 120.570 -0.014 0.000 2.598 40 I HA 0.029 4.199 4.170 0.000 0.000 0.284 40 I C 1.430 177.560 176.117 0.021 0.000 1.140 40 I CA 0.959 62.263 61.300 0.008 0.000 1.420 40 I CB 0.519 38.528 38.000 0.015 0.000 1.387 40 I HN 0.340 nan 8.210 nan 0.000 0.553 41 G N 3.963 112.787 108.800 0.039 0.000 2.241 41 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 41 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 41 G C 0.382 175.334 174.900 0.088 0.000 0.998 41 G CA -0.451 44.683 45.100 0.057 0.000 0.621 41 G HN 0.526 nan 8.290 nan 0.000 0.519 42 Q N 0.974 120.813 119.800 0.066 0.000 2.308 42 Q HA 0.527 4.867 4.340 0.000 0.000 0.207 42 Q C 0.515 176.610 176.000 0.159 0.000 1.035 42 Q CA 0.206 56.046 55.803 0.062 0.000 1.008 42 Q CB 0.768 29.498 28.738 -0.013 0.000 1.168 42 Q HN 0.894 nan 8.270 nan 0.000 0.565 43 H N -3.303 115.850 119.070 0.138 0.000 2.985 43 H HA 0.465 5.021 4.556 0.000 0.000 0.360 43 H C -0.876 174.574 175.328 0.202 0.000 1.221 43 H CA -0.996 55.137 56.048 0.142 0.000 1.121 43 H CB 0.394 30.192 29.762 0.060 0.000 1.854 43 H HN 0.218 nan 8.280 nan 0.000 0.551 44 V N 2.294 122.361 119.914 0.256 0.000 2.521 44 V HA -0.012 4.108 4.120 0.000 0.000 0.286 44 V C 1.602 177.720 176.094 0.040 0.000 1.034 44 V CA 0.866 63.193 62.300 0.045 0.000 1.045 44 V CB 1.008 32.812 31.823 -0.031 0.000 0.974 44 V HN 1.037 nan 8.190 nan 0.000 0.480 45 T N 1.180 115.684 114.554 -0.084 0.000 3.010 45 T HA 0.163 4.513 4.350 0.000 0.000 0.252 45 T C 0.533 174.874 174.700 -0.600 0.000 1.047 45 T CA 0.426 62.390 62.100 -0.227 0.000 1.140 45 T CB 0.169 68.917 68.868 -0.201 0.000 0.885 45 T HN 0.700 nan 8.240 nan 0.000 0.464 46 H N -0.797 118.265 119.070 -0.014 0.000 3.068 46 H HA 0.485 5.041 4.556 0.000 0.000 0.342 46 H C -1.821 173.495 175.328 -0.021 0.000 1.284 46 H CA -0.811 55.222 56.048 -0.025 0.000 1.181 46 H CB 1.896 31.632 29.762 -0.044 0.000 1.898 46 H HN 0.010 nan 8.280 nan 0.000 0.540 47 V N 1.786 121.743 119.914 0.072 0.000 2.313 47 V HA 0.141 4.261 4.120 0.000 0.000 0.278 47 V C 0.423 176.519 176.094 0.004 0.000 1.017 47 V CA -0.529 61.751 62.300 -0.033 0.000 0.823 47 V CB 1.394 33.119 31.823 -0.164 0.000 1.010 47 V HN 0.636 nan 8.190 nan 0.000 0.443 48 E N 3.679 123.916 120.200 0.062 0.000 2.277 48 E HA 0.589 4.939 4.350 0.000 0.000 0.274 48 E C -0.353 176.224 176.600 -0.038 0.000 1.022 48 E CA -0.399 56.025 56.400 0.039 0.000 0.853 48 E CB 1.440 31.250 29.700 0.184 0.000 1.086 48 E HN 0.757 nan 8.360 nan 0.000 0.397 49 T N 1.616 116.135 114.554 -0.059 0.000 2.893 49 T HA 0.568 4.918 4.350 0.000 0.000 0.291 49 T C -0.303 174.367 174.700 -0.050 0.000 1.028 49 T CA -1.072 60.982 62.100 -0.077 0.000 0.995 49 T CB 1.307 70.106 68.868 -0.114 0.000 1.051 49 T HN 0.447 nan 8.240 nan 0.000 0.470 50 R N 1.733 122.224 120.500 -0.014 0.000 2.407 50 R HA 0.555 4.895 4.340 0.000 0.000 0.298 50 R C 1.066 177.400 176.300 0.057 0.000 1.166 50 R CA -0.281 55.828 56.100 0.017 0.000 1.006 50 R CB 1.058 31.394 30.300 0.060 0.000 1.145 50 R HN 1.207 nan 8.270 nan 0.000 0.538 51 G N 2.775 111.570 108.800 -0.009 0.000 2.596 51 G HA2 -0.426 3.534 3.960 0.000 0.000 0.304 51 G HA3 -0.426 3.534 3.960 0.000 0.000 0.304 51 G C 0.517 175.390 174.900 -0.044 0.000 1.189 51 G CA 0.400 45.500 45.100 0.001 0.000 0.986 51 G HN 0.547 nan 8.290 nan 0.000 0.548 52 K N 1.518 121.891 120.400 -0.044 0.000 2.404 52 K HA 0.567 4.887 4.320 0.000 0.000 0.194 52 K C 1.087 177.371 176.600 -0.527 0.000 1.023 52 K CA 0.526 56.643 56.287 -0.284 0.000 1.094 52 K CB 0.485 32.784 32.500 -0.336 0.000 0.841 52 K HN 0.748 nan 8.250 nan 0.000 0.523 53 A N 1.559 124.232 122.820 -0.245 0.000 2.366 53 A HA 0.346 4.667 4.320 0.000 0.000 0.272 53 A C -0.716 176.725 177.584 -0.238 0.000 1.135 53 A CA -0.373 51.497 52.037 -0.278 0.000 0.804 53 A CB 0.200 19.292 19.000 0.153 0.000 1.064 53 A HN 0.317 nan 8.150 nan 0.000 0.499 54 L N 3.295 124.323 121.223 -0.325 0.000 2.322 54 L HA 0.662 5.003 4.340 0.000 0.000 0.281 54 L C -1.264 175.474 176.870 -0.220 0.000 1.014 54 L CA -0.620 54.099 54.840 -0.201 0.000 0.815 54 L CB 1.233 43.228 42.059 -0.108 0.000 1.247 54 L HN 0.657 nan 8.230 nan 0.000 0.421 55 L N 4.883 125.990 121.223 -0.193 0.000 2.353 55 L HA 0.386 4.726 4.340 0.000 0.000 0.270 55 L C -0.396 176.247 176.870 -0.379 0.000 1.003 55 L CA -0.364 54.309 54.840 -0.280 0.000 0.862 55 L CB 1.620 43.517 42.059 -0.270 0.000 1.221 55 L HN 0.548 nan 8.230 nan 0.000 0.430 56 T N 1.930 116.254 114.554 -0.383 0.000 2.794 56 T HA 0.242 4.592 4.350 0.000 0.000 0.304 56 T C 0.013 174.268 174.700 -0.742 0.000 0.973 56 T CA -0.349 61.464 62.100 -0.477 0.000 0.972 56 T CB -0.382 68.244 68.868 -0.402 0.000 0.952 56 T HN 0.267 nan 8.240 nan 0.000 0.509 57 H N 3.047 121.853 119.070 -0.440 0.000 2.646 57 H HA 0.297 4.853 4.556 0.000 0.000 0.325 57 H C -0.253 174.773 175.328 -0.504 0.000 1.075 57 H CA -0.032 55.801 56.048 -0.358 0.000 1.421 57 H CB 0.570 30.270 29.762 -0.104 0.000 1.461 57 H HN 0.410 nan 8.280 nan 0.000 0.525 58 F N -0.232 119.758 119.950 0.067 0.000 2.497 58 F HA 0.082 4.609 4.527 0.000 0.000 0.331 58 F C 1.736 177.480 175.800 -0.093 0.000 1.060 58 F CA -0.847 57.134 58.000 -0.031 0.000 0.989 58 F CB 1.110 40.095 39.000 -0.026 0.000 1.245 58 F HN 0.450 nan 8.300 nan 0.000 0.486 59 S N -0.506 115.162 115.700 -0.054 0.000 2.555 59 S HA -0.134 4.337 4.470 0.000 0.000 0.230 59 S C 0.732 175.303 174.600 -0.048 0.000 0.978 59 S CA 0.813 58.885 58.200 -0.214 0.000 0.934 59 S CB -0.855 61.932 63.200 -0.688 0.000 0.766 59 S HN 0.708 nan 8.310 nan 0.000 0.533 60 N N 0.308 119.029 118.700 0.036 0.000 2.273 60 N HA 0.144 4.884 4.740 0.000 0.000 0.231 60 N C -0.541 175.015 175.510 0.076 0.000 1.134 60 N CA 0.180 53.258 53.050 0.046 0.000 0.856 60 N CB -0.237 38.273 38.487 0.038 0.000 1.068 60 N HN 0.026 nan 8.380 nan 0.000 0.510 61 D N -0.599 119.859 120.400 0.097 0.000 3.028 61 D HA -0.148 4.492 4.640 0.000 0.000 0.207 61 D C -0.464 175.913 176.300 0.129 0.000 1.100 61 D CA 0.540 54.603 54.000 0.106 0.000 0.995 61 D CB -1.293 39.551 40.800 0.073 0.000 1.108 61 D HN 0.401 nan 8.370 nan 0.000 0.421 62 L N 0.074 121.393 121.223 0.160 0.000 2.453 62 L HA 0.408 4.749 4.340 0.000 0.000 0.261 62 L C 0.772 177.780 176.870 0.231 0.000 1.179 62 L CA 0.401 55.336 54.840 0.159 0.000 0.813 62 L CB 1.089 43.218 42.059 0.116 0.000 1.110 62 L HN -0.144 nan 8.230 nan 0.000 0.466 63 T N 2.551 117.167 114.554 0.103 0.000 2.928 63 T HA 0.347 4.697 4.350 0.000 0.000 0.296 63 T C -0.730 173.964 174.700 -0.011 0.000 1.000 63 T CA -0.478 61.585 62.100 -0.062 0.000 0.989 63 T CB 1.681 70.412 68.868 -0.229 0.000 1.005 63 T HN 0.234 nan 8.240 nan 0.000 0.442 64 L N 4.377 125.617 121.223 0.028 0.000 2.319 64 L HA 0.489 4.829 4.340 0.000 0.000 0.280 64 L C -0.774 176.116 176.870 0.035 0.000 1.099 64 L CA -0.430 54.474 54.840 0.107 0.000 0.828 64 L CB 0.113 42.353 42.059 0.301 0.000 1.150 64 L HN 0.697 nan 8.230 nan 0.000 0.442 65 Y N 5.153 125.417 120.300 -0.060 0.000 2.327 65 Y HA 0.601 5.151 4.550 0.000 0.000 0.336 65 Y C -0.211 175.701 175.900 0.021 0.000 1.035 65 Y CA -0.091 57.965 58.100 -0.073 0.000 1.165 65 Y CB 0.970 39.333 38.460 -0.162 0.000 1.181 65 Y HN 0.753 nan 8.280 nan 0.000 0.494 66 S N 5.595 121.040 115.700 -0.425 0.000 2.546 66 S HA 0.426 4.896 4.470 0.000 0.000 0.274 66 S C -1.819 172.534 174.600 -0.412 0.000 1.121 66 S CA -0.853 57.205 58.200 -0.237 0.000 0.887 66 S CB 1.800 65.025 63.200 0.042 0.000 1.094 66 S HN 0.845 nan 8.310 nan 0.000 0.474 67 H N 1.238 120.113 119.070 -0.325 0.000 2.840 67 H HA 0.457 5.013 4.556 0.000 0.000 0.340 67 H C -0.219 174.994 175.328 -0.192 0.000 1.004 67 H CA -0.594 55.276 56.048 -0.297 0.000 1.288 67 H CB 1.529 31.097 29.762 -0.323 0.000 1.607 67 H HN 0.900 nan 8.280 nan 0.000 0.522 68 N N 3.270 121.958 118.700 -0.019 0.000 2.463 68 N HA -0.089 4.651 4.740 0.000 0.000 0.181 68 N C 1.000 176.389 175.510 -0.202 0.000 1.078 68 N CA 0.127 53.128 53.050 -0.082 0.000 0.902 68 N CB 0.573 39.019 38.487 -0.069 0.000 0.970 68 N HN 0.637 nan 8.380 nan 0.000 0.451 69 Q N 0.049 119.882 119.800 0.054 0.000 1.669 69 Q HA -0.305 4.035 4.340 0.000 0.000 0.383 69 Q C 0.612 176.479 176.000 -0.222 0.000 0.879 69 Q CA 1.555 57.248 55.803 -0.183 0.000 0.787 69 Q CB -1.171 27.277 28.738 -0.484 0.000 3.896 69 Q HN 0.327 nan 8.270 nan 0.000 0.687 70 L N 0.415 121.443 121.223 -0.325 0.000 2.567 70 L HA -0.014 4.326 4.340 0.000 0.000 0.225 70 L C 1.420 178.298 176.870 0.012 0.000 1.119 70 L CA 0.844 55.650 54.840 -0.056 0.000 0.871 70 L CB -0.053 42.075 42.059 0.115 0.000 1.036 70 L HN 0.584 nan 8.230 nan 0.000 0.459 71 Y N -3.078 117.272 120.300 0.083 0.000 2.476 71 Y HA 0.486 5.036 4.550 0.000 0.000 0.261 71 Y C 1.054 176.988 175.900 0.058 0.000 1.077 71 Y CA -0.843 57.299 58.100 0.070 0.000 1.240 71 Y CB -0.903 37.596 38.460 0.064 0.000 1.317 71 Y HN -0.148 nan 8.280 nan 0.000 0.540 72 G N 1.561 110.392 108.800 0.051 0.000 2.527 72 G HA2 0.432 4.392 3.960 0.000 0.000 0.248 72 G HA3 0.432 4.392 3.960 0.000 0.000 0.248 72 G C -1.140 173.789 174.900 0.047 0.000 1.231 72 G CA -0.023 45.122 45.100 0.075 0.000 0.838 72 G HN 0.283 nan 8.290 nan 0.000 0.570 73 V N 2.295 122.227 119.914 0.031 0.000 2.891 73 V HA 0.581 4.702 4.120 0.000 0.000 0.304 73 V C -1.570 174.553 176.094 0.048 0.000 1.171 73 V CA -1.178 61.167 62.300 0.076 0.000 0.943 73 V CB 1.681 33.574 31.823 0.117 0.000 1.037 73 V HN 0.805 nan 8.190 nan 0.000 0.427 74 W N 5.795 127.158 121.300 0.104 0.000 2.316 74 W HA 0.733 5.393 4.660 0.000 0.000 0.321 74 W C 0.388 176.981 176.519 0.125 0.000 1.203 74 W CA -0.404 57.002 57.345 0.102 0.000 1.214 74 W CB 1.058 30.545 29.460 0.045 0.000 1.169 74 W HN 0.295 nan 8.180 nan 0.000 0.561 75 R N 1.862 122.611 120.500 0.416 0.000 2.686 75 R HA 0.541 4.882 4.340 0.000 0.000 0.286 75 R C -1.355 175.095 176.300 0.250 0.000 0.969 75 R CA -1.216 55.059 56.100 0.292 0.000 0.898 75 R CB 1.506 31.980 30.300 0.290 0.000 1.183 75 R HN 0.258 nan 8.270 nan 0.000 0.456 76 V N 3.439 123.451 119.914 0.163 0.000 2.394 76 V HA 0.446 4.566 4.120 0.000 0.000 0.282 76 V C 0.351 176.499 176.094 0.090 0.000 1.031 76 V CA -0.647 61.720 62.300 0.112 0.000 0.881 76 V CB 1.470 33.333 31.823 0.066 0.000 0.982 76 V HN 0.598 nan 8.190 nan 0.000 0.451 77 V N 0.985 120.947 119.914 0.079 0.000 3.102 77 V HA 0.701 4.822 4.120 0.000 0.000 0.312 77 V C -0.630 175.487 176.094 0.040 0.000 1.135 77 V CA -1.056 61.280 62.300 0.059 0.000 1.022 77 V CB 2.225 34.088 31.823 0.066 0.000 1.056 77 V HN 0.623 nan 8.190 nan 0.000 0.436 78 D N 1.558 121.975 120.400 0.028 0.000 2.382 78 D HA 0.259 4.899 4.640 0.000 0.000 0.245 78 D C 0.411 176.720 176.300 0.016 0.000 1.120 78 D CA 0.372 54.383 54.000 0.018 0.000 0.890 78 D CB 1.204 42.012 40.800 0.012 0.000 1.201 78 D HN 0.797 nan 8.370 nan 0.000 0.433 79 T N 1.063 115.624 114.554 0.012 0.000 2.908 79 T HA 0.349 4.699 4.350 0.000 0.000 0.301 79 T C 1.429 176.129 174.700 -0.000 0.000 1.019 79 T CA 0.922 63.026 62.100 0.007 0.000 1.152 79 T CB 0.609 69.481 68.868 0.006 0.000 0.966 79 T HN 0.606 nan 8.240 nan 0.000 0.540 80 G N 2.864 111.659 108.800 -0.008 0.000 2.225 80 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 80 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 80 G C 0.025 174.917 174.900 -0.013 0.000 0.988 80 G CA -0.248 44.843 45.100 -0.015 0.000 0.625 80 G HN 0.649 nan 8.290 nan 0.000 0.527 81 E N 0.676 120.875 120.200 -0.002 0.000 2.283 81 E HA 0.604 4.954 4.350 0.000 0.000 0.271 81 E C -0.197 176.410 176.600 0.012 0.000 1.031 81 E CA -0.362 56.041 56.400 0.004 0.000 0.868 81 E CB 1.734 31.441 29.700 0.012 0.000 1.094 81 E HN 0.466 nan 8.360 nan 0.000 0.401 82 E N 2.271 122.480 120.200 0.015 0.000 2.551 82 E HA 0.231 4.581 4.350 0.000 0.000 0.321 82 E C -2.552 174.065 176.600 0.029 0.000 0.975 82 E CA -1.511 54.911 56.400 0.037 0.000 0.784 82 E CB 1.284 30.995 29.700 0.018 0.000 1.493 82 E HN 0.185 nan 8.360 nan 0.000 0.385 83 P HA 0.037 nan 4.420 nan 0.000 0.264 83 P C -0.458 176.837 177.300 -0.009 0.000 1.183 83 P CA 0.280 63.383 63.100 0.006 0.000 0.763 83 P CB 0.510 32.210 31.700 0.001 0.000 0.807 84 Q N 1.136 120.925 119.800 -0.018 0.000 2.300 84 Q HA 0.437 4.777 4.340 0.000 0.000 0.280 84 Q C 0.263 176.228 176.000 -0.058 0.000 1.033 84 Q CA 0.353 56.141 55.803 -0.026 0.000 0.903 84 Q CB 0.095 28.820 28.738 -0.021 0.000 1.195 84 Q HN 0.591 nan 8.270 nan 0.000 0.386 85 T N -0.505 114.005 114.554 -0.072 0.000 2.894 85 T HA 0.526 4.877 4.350 0.000 0.000 0.309 85 T C 0.711 175.364 174.700 -0.078 0.000 1.208 85 T CA 0.298 62.320 62.100 -0.129 0.000 1.016 85 T CB 1.561 70.240 68.868 -0.314 0.000 1.192 85 T HN 0.949 nan 8.240 nan 0.000 0.491 86 T N 0.605 115.116 114.554 -0.071 0.000 3.086 86 T HA 0.343 4.693 4.350 0.000 0.000 0.250 86 T C 0.818 175.507 174.700 -0.017 0.000 1.074 86 T CA -0.279 61.804 62.100 -0.029 0.000 0.988 86 T CB -0.150 68.707 68.868 -0.019 0.000 0.988 86 T HN 0.491 nan 8.240 nan 0.000 0.530 87 R N 1.659 122.120 120.500 -0.064 0.000 2.694 87 R HA 0.383 4.723 4.340 0.000 0.000 0.268 87 R C 0.268 176.674 176.300 0.177 0.000 1.061 87 R CA -0.365 55.742 56.100 0.010 0.000 1.133 87 R CB 0.650 30.886 30.300 -0.107 0.000 1.020 87 R HN 0.319 nan 8.270 nan 0.000 0.475 88 V N 1.860 121.896 119.914 0.203 0.000 2.461 88 V HA 0.235 4.355 4.120 0.000 0.000 0.275 88 V C -0.108 176.140 176.094 0.257 0.000 1.047 88 V CA -0.849 61.576 62.300 0.209 0.000 0.955 88 V CB 1.020 32.925 31.823 0.138 0.000 0.988 88 V HN 0.472 nan 8.190 nan 0.000 0.471 89 L N 6.504 127.828 121.223 0.168 0.000 2.367 89 L HA 0.515 4.855 4.340 0.000 0.000 0.275 89 L C 1.145 178.067 176.870 0.085 0.000 1.129 89 L CA 0.667 55.433 54.840 -0.123 0.000 0.839 89 L CB 0.683 42.612 42.059 -0.217 0.000 1.133 89 L HN 0.776 nan 8.230 nan 0.000 0.453 90 R N 3.260 123.712 120.500 -0.080 0.000 2.342 90 R HA 0.392 4.732 4.340 0.000 0.000 0.204 90 R C -0.878 175.330 176.300 -0.154 0.000 0.882 90 R CA 0.270 56.282 56.100 -0.148 0.000 1.041 90 R CB 0.661 30.790 30.300 -0.286 0.000 1.188 90 R HN 0.461 nan 8.270 nan 0.000 0.598 91 V N 1.457 121.306 119.914 -0.108 0.000 2.808 91 V HA 0.361 4.481 4.120 0.000 0.000 0.308 91 V C -0.832 175.261 176.094 -0.001 0.000 1.099 91 V CA -1.100 61.164 62.300 -0.060 0.000 0.920 91 V CB 3.038 34.835 31.823 -0.043 0.000 1.014 91 V HN -0.042 nan 8.190 nan 0.000 0.425 92 K N 4.317 124.745 120.400 0.047 0.000 2.426 92 K HA 0.734 5.055 4.320 0.000 0.000 0.254 92 K C -1.873 174.731 176.600 0.007 0.000 0.936 92 K CA -0.650 55.662 56.287 0.041 0.000 0.801 92 K CB 1.637 34.153 32.500 0.027 0.000 1.139 92 K HN 0.674 nan 8.250 nan 0.000 0.424 93 L N 4.635 125.912 121.223 0.091 0.000 2.318 93 L HA 0.365 4.705 4.340 0.000 0.000 0.277 93 L C -0.511 176.405 176.870 0.077 0.000 1.008 93 L CA -0.613 54.283 54.840 0.092 0.000 0.846 93 L CB 1.755 43.925 42.059 0.185 0.000 1.220 93 L HN 0.634 nan 8.230 nan 0.000 0.423 94 Q N 2.765 122.594 119.800 0.048 0.000 2.316 94 Q HA 0.614 4.954 4.340 0.000 0.000 0.264 94 Q C -0.587 175.436 176.000 0.039 0.000 0.987 94 Q CA -0.523 55.301 55.803 0.036 0.000 0.852 94 Q CB 2.235 30.982 28.738 0.016 0.000 1.287 94 Q HN 0.685 nan 8.270 nan 0.000 0.448 95 T N -0.560 114.015 114.554 0.035 0.000 2.807 95 T HA 0.652 5.002 4.350 0.000 0.000 0.277 95 T C 0.925 175.636 174.700 0.019 0.000 1.006 95 T CA -0.117 62.002 62.100 0.031 0.000 1.006 95 T CB 0.985 69.872 68.868 0.032 0.000 1.274 95 T HN 0.594 nan 8.240 nan 0.000 0.569 96 A N 0.731 123.560 122.820 0.015 0.000 1.940 96 A HA -0.058 4.262 4.320 0.000 0.000 0.219 96 A C 1.874 179.462 177.584 0.007 0.000 1.176 96 A CA 2.193 54.235 52.037 0.009 0.000 0.631 96 A CB -0.972 18.031 19.000 0.005 0.000 0.814 96 A HN 0.964 nan 8.150 nan 0.000 0.446 97 D N -2.222 118.182 120.400 0.007 0.000 2.470 97 D HA 0.100 4.740 4.640 0.000 0.000 0.238 97 D C 0.387 176.693 176.300 0.010 0.000 1.054 97 D CA 0.373 54.377 54.000 0.006 0.000 0.896 97 D CB 0.012 40.814 40.800 0.002 0.000 1.118 97 D HN 0.158 nan 8.370 nan 0.000 0.497 98 K N 0.208 120.616 120.400 0.013 0.000 2.328 98 K HA 0.615 4.935 4.320 0.000 0.000 0.246 98 K C -0.703 175.914 176.600 0.028 0.000 0.955 98 K CA -0.444 55.854 56.287 0.019 0.000 0.817 98 K CB 2.286 34.796 32.500 0.015 0.000 1.208 98 K HN -0.083 nan 8.250 nan 0.000 0.432 99 T N 1.840 116.417 114.554 0.038 0.000 2.876 99 T HA 0.576 4.926 4.350 0.000 0.000 0.289 99 T C -0.117 174.633 174.700 0.083 0.000 1.014 99 T CA -0.761 61.370 62.100 0.052 0.000 0.986 99 T CB 1.093 69.984 68.868 0.039 0.000 1.021 99 T HN 0.572 nan 8.240 nan 0.000 0.458 100 I N 0.563 121.205 120.570 0.120 0.000 2.441 100 I HA 0.746 4.916 4.170 0.000 0.000 0.295 100 I C -1.360 174.935 176.117 0.298 0.000 0.994 100 I CA -1.143 60.287 61.300 0.217 0.000 1.144 100 I CB 1.316 39.412 38.000 0.160 0.000 1.314 100 I HN 0.413 nan 8.210 nan 0.000 0.445 101 L N 6.276 127.685 121.223 0.310 0.000 2.349 101 L HA 0.494 4.834 4.340 0.000 0.000 0.278 101 L C -0.927 175.863 176.870 -0.134 0.000 0.996 101 L CA -0.775 54.087 54.840 0.036 0.000 0.825 101 L CB 1.983 44.001 42.059 -0.068 0.000 1.243 101 L HN 0.546 nan 8.230 nan 0.000 0.412 102 L N 3.991 124.858 121.223 -0.593 0.000 2.265 102 L HA 0.478 4.818 4.340 0.000 0.000 0.289 102 L C -1.069 175.434 176.870 -0.611 0.000 1.033 102 L CA 0.050 54.296 54.840 -0.990 0.000 0.814 102 L CB 0.504 41.638 42.059 -1.541 0.000 1.203 102 L HN 0.255 nan 8.230 nan 0.000 0.423 103 Y N 4.003 124.143 120.300 -0.265 0.000 2.387 103 Y HA 0.466 5.016 4.550 0.000 0.000 0.330 103 Y C 1.546 177.406 175.900 -0.067 0.000 1.133 103 Y CA 0.436 58.471 58.100 -0.109 0.000 1.152 103 Y CB 1.844 40.277 38.460 -0.046 0.000 1.215 103 Y HN 0.836 nan 8.280 nan 0.000 0.466 104 S N -0.767 115.031 115.700 0.164 0.000 2.156 104 S HA -0.291 4.179 4.470 0.000 0.000 0.234 104 S C 0.558 175.328 174.600 0.284 0.000 1.141 104 S CA 0.731 59.047 58.200 0.194 0.000 1.592 104 S CB -1.597 61.744 63.200 0.235 0.000 2.054 104 S HN 1.028 nan 8.310 nan 0.000 0.586 105 A N 1.371 124.301 122.820 0.184 0.000 2.531 105 A HA 0.509 4.829 4.320 0.000 0.000 0.236 105 A C 1.200 178.949 177.584 0.275 0.000 1.062 105 A CA 0.689 52.848 52.037 0.203 0.000 0.760 105 A CB 0.165 19.155 19.000 -0.017 0.000 0.995 105 A HN 1.248 nan 8.150 nan 0.000 0.501 106 S N -0.028 115.906 115.700 0.389 0.000 2.520 106 S HA 0.115 4.586 4.470 0.000 0.000 0.219 106 S C 0.138 174.970 174.600 0.386 0.000 1.028 106 S CA 0.402 58.863 58.200 0.435 0.000 0.921 106 S CB 0.128 63.549 63.200 0.369 0.000 0.844 106 S HN 0.683 nan 8.310 nan 0.000 0.495 107 D N 1.745 122.308 120.400 0.272 0.000 2.485 107 D HA 0.510 5.150 4.640 0.000 0.000 0.221 107 D C -1.072 175.410 176.300 0.304 0.000 1.112 107 D CA -0.296 53.864 54.000 0.266 0.000 0.911 107 D CB 0.057 40.978 40.800 0.202 0.000 1.019 107 D HN 0.393 nan 8.370 nan 0.000 0.516 108 I N 3.230 124.024 120.570 0.374 0.000 2.548 108 I HA 0.320 4.490 4.170 0.000 0.000 0.287 108 I C -0.311 175.981 176.117 0.291 0.000 1.103 108 I CA -0.698 60.776 61.300 0.289 0.000 1.049 108 I CB 1.934 40.008 38.000 0.124 0.000 1.232 108 I HN 0.217 nan 8.210 nan 0.000 0.429 109 E N 5.374 125.715 120.200 0.236 0.000 2.430 109 E HA 0.629 4.979 4.350 0.000 0.000 0.279 109 E C -1.489 175.120 176.600 0.015 0.000 1.003 109 E CA -1.193 55.279 56.400 0.120 0.000 0.801 109 E CB 2.586 32.366 29.700 0.133 0.000 1.313 109 E HN 0.336 nan 8.360 nan 0.000 0.459 110 M N 2.249 121.783 119.600 -0.111 0.000 2.180 110 M HA 0.395 4.875 4.480 0.000 0.000 0.350 110 M C -1.813 174.401 176.300 -0.143 0.000 1.125 110 M CA -0.554 54.588 55.300 -0.264 0.000 1.031 110 M CB 0.853 32.956 32.600 -0.827 0.000 1.623 110 M HN 0.572 nan 8.290 nan 0.000 0.451 111 L N 5.244 126.418 121.223 -0.082 0.000 2.329 111 L HA 0.621 4.962 4.340 0.000 0.000 0.279 111 L C 0.263 177.128 176.870 -0.008 0.000 1.014 111 L CA -1.098 53.727 54.840 -0.025 0.000 0.814 111 L CB 1.380 43.433 42.059 -0.010 0.000 1.257 111 L HN 0.611 nan 8.230 nan 0.000 0.424 112 R N 2.268 122.779 120.500 0.019 0.000 2.615 112 R HA 0.213 4.553 4.340 0.000 0.000 0.270 112 R C -1.699 174.630 176.300 0.049 0.000 1.081 112 R CA -1.711 54.412 56.100 0.039 0.000 1.154 112 R CB 0.421 30.748 30.300 0.045 0.000 1.063 112 R HN 0.303 nan 8.270 nan 0.000 0.519 113 P HA -0.161 nan 4.420 nan 0.000 0.216 113 P C 0.507 177.838 177.300 0.053 0.000 1.150 113 P CA 1.372 64.511 63.100 0.064 0.000 0.843 113 P CB 0.277 32.011 31.700 0.057 0.000 0.787 114 E N -0.545 119.681 120.200 0.044 0.000 2.153 114 E HA -0.183 4.167 4.350 0.000 0.000 0.194 114 E C 1.979 178.604 176.600 0.041 0.000 0.988 114 E CA 1.030 57.453 56.400 0.037 0.000 0.811 114 E CB -0.731 28.988 29.700 0.031 0.000 0.746 114 E HN 0.433 nan 8.360 nan 0.000 0.466 115 Q N -0.173 119.655 119.800 0.047 0.000 2.435 115 Q HA 0.042 4.382 4.340 0.000 0.000 0.207 115 Q C 1.727 177.768 176.000 0.069 0.000 0.956 115 Q CA 0.310 56.148 55.803 0.058 0.000 0.917 115 Q CB 0.070 28.842 28.738 0.056 0.000 0.997 115 Q HN 0.330 nan 8.270 nan 0.000 0.497 116 L N 0.269 121.529 121.223 0.062 0.000 2.353 116 L HA -0.121 4.219 4.340 0.000 0.000 0.220 116 L C 2.059 178.970 176.870 0.067 0.000 1.133 116 L CA 1.358 56.240 54.840 0.069 0.000 0.798 116 L CB -0.327 41.786 42.059 0.091 0.000 0.922 116 L HN 0.368 nan 8.230 nan 0.000 0.445 117 T N -7.170 107.418 114.554 0.057 0.000 2.971 117 T HA 0.007 4.357 4.350 0.000 0.000 0.252 117 T C 1.545 176.273 174.700 0.047 0.000 1.022 117 T CA 0.569 62.696 62.100 0.045 0.000 0.980 117 T CB 0.071 68.956 68.868 0.029 0.000 1.044 117 T HN 0.281 nan 8.240 nan 0.000 0.501 118 T N -1.308 113.279 114.554 0.055 0.000 3.014 118 T HA 0.159 4.509 4.350 0.000 0.000 0.250 118 T C 0.785 175.512 174.700 0.046 0.000 1.060 118 T CA -0.342 61.781 62.100 0.038 0.000 1.040 118 T CB -0.616 68.265 68.868 0.022 0.000 0.971 118 T HN 0.529 nan 8.240 nan 0.000 0.497 119 H N 3.492 122.543 119.070 -0.032 0.000 3.115 119 H HA 0.044 4.601 4.556 0.000 0.000 0.324 119 H C -1.815 173.493 175.328 -0.032 0.000 1.007 119 H CA -0.834 55.176 56.048 -0.065 0.000 1.385 119 H CB 1.191 30.875 29.762 -0.130 0.000 1.351 119 H HN 0.015 nan 8.280 nan 0.000 0.592 120 P HA -0.169 nan 4.420 nan 0.000 0.216 120 P C 1.404 178.737 177.300 0.055 0.000 1.150 120 P CA 1.096 64.103 63.100 -0.155 0.000 0.837 120 P CB -0.137 31.439 31.700 -0.207 0.000 0.786 121 F N -0.004 119.993 119.950 0.078 0.000 2.163 121 F HA -0.038 4.490 4.527 0.000 0.000 0.297 121 F C 1.986 177.924 175.800 0.230 0.000 1.094 121 F CA 1.183 59.317 58.000 0.224 0.000 1.290 121 F CB -0.789 38.435 39.000 0.373 0.000 1.017 121 F HN -0.287 nan 8.300 nan 0.000 0.483 122 L N 0.007 121.445 121.223 0.357 0.000 2.131 122 L HA -0.199 4.141 4.340 0.000 0.000 0.210 122 L C 2.529 179.407 176.870 0.014 0.000 1.092 122 L CA 1.241 56.164 54.840 0.137 0.000 0.759 122 L CB -0.827 41.333 42.059 0.168 0.000 0.903 122 L HN 0.248 nan 8.230 nan 0.000 0.435 123 Q N 0.835 120.656 119.800 0.034 0.000 2.230 123 Q HA -0.200 4.141 4.340 0.000 0.000 0.202 123 Q C 2.186 178.159 176.000 -0.045 0.000 0.963 123 Q CA 1.368 57.169 55.803 -0.003 0.000 0.866 123 Q CB 0.193 28.934 28.738 0.006 0.000 0.931 123 Q HN 0.372 nan 8.270 nan 0.000 0.452 124 R N 0.138 120.580 120.500 -0.096 0.000 2.189 124 R HA 0.048 4.388 4.340 0.000 0.000 0.203 124 R C 0.795 176.999 176.300 -0.159 0.000 1.012 124 R CA 0.507 56.546 56.100 -0.102 0.000 1.015 124 R CB 0.106 30.349 30.300 -0.094 0.000 0.938 124 R HN 0.097 nan 8.270 nan 0.000 0.472 125 V N -0.363 119.367 119.914 -0.307 0.000 2.843 125 V HA 0.502 4.623 4.120 0.000 0.000 0.305 125 V C 0.759 176.769 176.094 -0.140 0.000 1.065 125 V CA -0.412 61.703 62.300 -0.307 0.000 1.116 125 V CB 0.924 32.487 31.823 -0.435 0.000 0.968 125 V HN 0.213 nan 8.190 nan 0.000 0.487 126 G N 3.042 111.774 108.800 -0.113 0.000 2.525 126 G HA2 0.583 4.543 3.960 0.000 0.000 0.287 126 G HA3 0.583 4.543 3.960 0.000 0.000 0.287 126 G C -2.693 172.130 174.900 -0.127 0.000 1.350 126 G CA -1.486 43.556 45.100 -0.097 0.000 1.039 126 G HN 0.761 nan 8.290 nan 0.000 0.513 127 P HA 0.088 nan 4.420 nan 0.000 0.267 127 P C -0.602 176.597 177.300 -0.168 0.000 1.200 127 P CA -0.083 62.931 63.100 -0.144 0.000 0.772 127 P CB 0.647 32.251 31.700 -0.159 0.000 0.855 128 D N 1.712 122.031 120.400 -0.135 0.000 2.277 128 D HA 0.014 4.654 4.640 0.000 0.000 0.249 128 D C 1.298 177.510 176.300 -0.147 0.000 1.134 128 D CA -0.325 53.596 54.000 -0.133 0.000 0.863 128 D CB 1.296 42.029 40.800 -0.112 0.000 1.143 128 D HN 0.122 nan 8.370 nan 0.000 0.458 129 V N 2.861 122.683 119.914 -0.153 0.000 2.720 129 V HA -0.153 3.967 4.120 0.000 0.000 0.256 129 V C 1.820 177.839 176.094 -0.125 0.000 1.082 129 V CA 1.170 63.384 62.300 -0.142 0.000 1.101 129 V CB -0.707 31.038 31.823 -0.130 0.000 0.693 129 V HN 0.562 nan 8.190 nan 0.000 0.479 130 L N 0.503 121.636 121.223 -0.150 0.000 2.591 130 L HA 0.275 4.616 4.340 0.000 0.000 0.228 130 L C 0.854 177.635 176.870 -0.148 0.000 1.133 130 L CA 0.149 54.884 54.840 -0.176 0.000 0.880 130 L CB -0.366 41.511 42.059 -0.304 0.000 1.033 130 L HN 0.313 nan 8.230 nan 0.000 0.450 131 D N 2.024 122.350 120.400 -0.125 0.000 2.358 131 D HA 0.047 4.687 4.640 0.000 0.000 0.258 131 D C -1.357 174.895 176.300 -0.080 0.000 1.223 131 D CA -2.017 51.922 54.000 -0.102 0.000 0.886 131 D CB 1.410 42.151 40.800 -0.097 0.000 1.120 131 D HN -0.047 nan 8.370 nan 0.000 0.482 132 P HA -0.085 nan 4.420 nan 0.000 0.226 132 P C 0.533 177.806 177.300 -0.045 0.000 1.153 132 P CA 0.474 63.548 63.100 -0.043 0.000 0.777 132 P CB 0.442 32.126 31.700 -0.028 0.000 0.794 133 N N -0.380 118.289 118.700 -0.052 0.000 2.463 133 N HA -0.003 4.737 4.740 0.000 0.000 0.181 133 N C 0.617 176.093 175.510 -0.056 0.000 1.078 133 N CA 0.116 53.137 53.050 -0.049 0.000 0.902 133 N CB -0.446 38.013 38.487 -0.048 0.000 0.970 133 N HN 0.192 nan 8.380 nan 0.000 0.451 134 L N 1.746 122.927 121.223 -0.070 0.000 2.319 134 L HA 0.210 4.550 4.340 0.000 0.000 0.280 134 L C 0.413 177.232 176.870 -0.086 0.000 1.099 134 L CA -0.050 54.740 54.840 -0.084 0.000 0.828 134 L CB 0.483 42.478 42.059 -0.106 0.000 1.150 134 L HN 0.075 nan 8.230 nan 0.000 0.442 135 T N 2.143 116.644 114.554 -0.087 0.000 2.940 135 T HA 0.562 4.912 4.350 0.000 0.000 0.288 135 T C -2.046 172.571 174.700 -0.138 0.000 1.033 135 T CA -1.881 60.160 62.100 -0.098 0.000 1.033 135 T CB 1.478 70.303 68.868 -0.071 0.000 1.079 135 T HN 0.414 nan 8.240 nan 0.000 0.496 136 P HA -0.070 nan 4.420 nan 0.000 0.218 136 P C 1.100 178.303 177.300 -0.163 0.000 1.148 136 P CA 1.027 63.947 63.100 -0.299 0.000 0.822 136 P CB 0.089 31.349 31.700 -0.733 0.000 0.784 137 E N -0.799 119.338 120.200 -0.105 0.000 2.077 137 E HA -0.111 4.239 4.350 0.000 0.000 0.193 137 E C 2.014 178.597 176.600 -0.029 0.000 0.989 137 E CA 0.897 57.272 56.400 -0.042 0.000 0.800 137 E CB -1.250 28.437 29.700 -0.022 0.000 0.746 137 E HN 0.028 nan 8.360 nan 0.000 0.452 138 V N 0.164 120.051 119.914 -0.044 0.000 2.427 138 V HA -0.196 3.924 4.120 0.000 0.000 0.248 138 V C 2.150 178.224 176.094 -0.033 0.000 1.051 138 V CA 1.167 63.448 62.300 -0.032 0.000 1.048 138 V CB -0.294 31.502 31.823 -0.045 0.000 0.666 138 V HN 0.140 nan 8.190 nan 0.000 0.456 139 V N -0.204 119.669 119.914 -0.067 0.000 2.343 139 V HA -0.272 3.848 4.120 0.000 0.000 0.247 139 V C 2.405 178.511 176.094 0.021 0.000 1.051 139 V CA 1.974 64.234 62.300 -0.066 0.000 1.036 139 V CB -0.693 31.062 31.823 -0.113 0.000 0.654 139 V HN 0.533 nan 8.190 nan 0.000 0.451 140 K N 0.002 120.411 120.400 0.015 0.000 2.063 140 K HA -0.214 4.106 4.320 0.000 0.000 0.208 140 K C 2.152 178.803 176.600 0.085 0.000 1.048 140 K CA 1.833 58.153 56.287 0.056 0.000 0.928 140 K CB -0.221 32.303 32.500 0.040 0.000 0.713 140 K HN 0.553 nan 8.250 nan 0.000 0.442 141 E N 0.223 120.463 120.200 0.066 0.000 2.110 141 E HA -0.206 4.144 4.350 0.000 0.000 0.193 141 E C 2.137 178.820 176.600 0.137 0.000 0.988 141 E CA 0.941 57.391 56.400 0.083 0.000 0.804 141 E CB -0.004 29.730 29.700 0.056 0.000 0.745 141 E HN 0.195 nan 8.360 nan 0.000 0.458 142 R N 0.697 121.291 120.500 0.157 0.000 2.075 142 R HA -0.103 4.237 4.340 0.000 0.000 0.232 142 R C 2.346 178.895 176.300 0.415 0.000 1.126 142 R CA 0.875 57.146 56.100 0.285 0.000 0.963 142 R CB -0.152 30.250 30.300 0.171 0.000 0.858 142 R HN 0.136 nan 8.270 nan 0.000 0.435 143 L N 0.486 121.912 121.223 0.337 0.000 2.042 143 L HA -0.202 4.139 4.340 0.000 0.000 0.210 143 L C 2.070 179.081 176.870 0.235 0.000 1.076 143 L CA 1.233 56.244 54.840 0.286 0.000 0.749 143 L CB -0.193 41.997 42.059 0.217 0.000 0.893 143 L HN 0.277 nan 8.230 nan 0.000 0.432 144 L N -1.360 119.975 121.223 0.187 0.000 2.591 144 L HA 0.076 4.416 4.340 0.000 0.000 0.228 144 L C 1.051 177.996 176.870 0.124 0.000 1.133 144 L CA -0.373 54.549 54.840 0.137 0.000 0.880 144 L CB -0.062 42.058 42.059 0.102 0.000 1.033 144 L HN 0.085 nan 8.230 nan 0.000 0.450 145 S N 0.590 116.389 115.700 0.165 0.000 2.573 145 S HA 0.051 4.521 4.470 0.000 0.000 0.277 145 S C -1.384 173.252 174.600 0.061 0.000 1.346 145 S CA -0.936 57.334 58.200 0.116 0.000 1.034 145 S CB 0.859 64.151 63.200 0.154 0.000 0.879 145 S HN -0.035 nan 8.310 nan 0.000 0.528 146 P HA -0.136 nan 4.420 nan 0.000 0.216 146 P C 1.528 178.771 177.300 -0.095 0.000 1.150 146 P CA 0.987 64.068 63.100 -0.031 0.000 0.843 146 P CB 0.120 31.797 31.700 -0.037 0.000 0.787 147 R N -1.491 118.894 120.500 -0.192 0.000 2.096 147 R HA -0.098 4.242 4.340 0.000 0.000 0.235 147 R C 1.112 177.100 176.300 -0.519 0.000 1.127 147 R CA 1.540 57.368 56.100 -0.453 0.000 0.968 147 R CB -0.324 29.536 30.300 -0.733 0.000 0.861 147 R HN 0.167 nan 8.270 nan 0.000 0.440 148 F N -0.406 119.564 119.950 0.032 0.000 2.746 148 F HA 0.236 4.763 4.527 0.000 0.000 0.313 148 F C 1.795 177.581 175.800 -0.023 0.000 1.095 148 F CA -0.290 57.705 58.000 -0.009 0.000 1.224 148 F CB 0.148 39.146 39.000 -0.003 0.000 1.060 148 F HN -0.032 nan 8.300 nan 0.000 0.584 149 R N 0.059 120.643 120.500 0.140 0.000 2.237 149 R HA -0.081 4.259 4.340 0.000 0.000 0.219 149 R C 0.896 177.218 176.300 0.036 0.000 1.080 149 R CA 1.630 57.789 56.100 0.099 0.000 0.995 149 R CB -0.586 29.759 30.300 0.075 0.000 0.875 149 R HN 0.152 nan 8.270 nan 0.000 0.462 150 N N 0.500 119.208 118.700 0.013 0.000 2.214 150 N HA 0.051 4.791 4.740 0.000 0.000 0.214 150 N C -0.746 174.738 175.510 -0.043 0.000 1.132 150 N CA -0.329 52.704 53.050 -0.028 0.000 0.856 150 N CB 0.477 38.947 38.487 -0.029 0.000 1.020 150 N HN 0.019 nan 8.380 nan 0.000 0.509 151 R N 1.104 121.593 120.500 -0.019 0.000 2.254 151 R HA 0.129 4.469 4.340 0.000 0.000 0.318 151 R C -0.253 175.987 176.300 -0.100 0.000 1.031 151 R CA -0.394 55.694 56.100 -0.022 0.000 0.905 151 R CB 0.988 31.321 30.300 0.055 0.000 1.050 151 R HN 0.434 nan 8.270 nan 0.000 0.456 152 Q N 2.244 121.974 119.800 -0.117 0.000 2.337 152 Q HA -0.024 4.316 4.340 0.000 0.000 0.270 152 Q C 0.188 176.159 176.000 -0.048 0.000 1.002 152 Q CA -0.023 55.669 55.803 -0.185 0.000 0.888 152 Q CB 0.483 29.135 28.738 -0.144 0.000 1.222 152 Q HN 0.393 nan 8.270 nan 0.000 0.400 153 F N 2.562 122.477 119.950 -0.058 0.000 2.216 153 F HA -0.136 4.391 4.527 0.000 0.000 0.300 153 F C 2.139 177.906 175.800 -0.055 0.000 1.085 153 F CA 0.904 58.872 58.000 -0.055 0.000 1.326 153 F CB -1.329 37.680 39.000 0.014 0.000 1.027 153 F HN 0.796 nan 8.300 nan 0.000 0.497 154 A N 0.491 123.359 122.820 0.079 0.000 1.884 154 A HA -0.203 4.117 4.320 0.000 0.000 0.219 154 A C 2.625 180.208 177.584 -0.001 0.000 1.197 154 A CA 2.394 54.404 52.037 -0.044 0.000 0.637 154 A CB -1.489 17.414 19.000 -0.162 0.000 0.827 154 A HN 0.410 nan 8.150 nan 0.000 0.450 155 G N -1.500 107.303 108.800 0.005 0.000 2.595 155 G HA2 0.151 4.111 3.960 0.000 0.000 0.213 155 G HA3 0.151 4.111 3.960 0.000 0.000 0.213 155 G C 1.396 176.326 174.900 0.050 0.000 1.141 155 G CA 0.758 45.874 45.100 0.026 0.000 0.806 155 G HN 0.439 nan 8.290 nan 0.000 0.530 156 L N 0.330 121.576 121.223 0.039 0.000 2.042 156 L HA 0.065 4.405 4.340 0.000 0.000 0.210 156 L C 2.225 179.112 176.870 0.027 0.000 1.076 156 L CA 1.406 56.233 54.840 -0.023 0.000 0.749 156 L CB -0.319 41.660 42.059 -0.132 0.000 0.893 156 L HN 0.107 nan 8.230 nan 0.000 0.432 157 L N -0.951 120.314 121.223 0.069 0.000 2.610 157 L HA -0.011 4.329 4.340 0.000 0.000 0.232 157 L C 1.749 178.686 176.870 0.112 0.000 1.149 157 L CA 1.050 55.960 54.840 0.116 0.000 0.872 157 L CB -0.416 41.700 42.059 0.095 0.000 0.992 157 L HN 0.256 nan 8.230 nan 0.000 0.447 158 L N -1.810 119.475 121.223 0.104 0.000 2.616 158 L HA 0.172 4.512 4.340 0.000 0.000 0.229 158 L C 0.354 177.295 176.870 0.119 0.000 1.110 158 L CA -0.145 54.757 54.840 0.103 0.000 0.884 158 L CB 0.123 42.239 42.059 0.096 0.000 1.115 158 L HN 0.044 nan 8.230 nan 0.000 0.481 159 D N 0.815 121.294 120.400 0.131 0.000 2.339 159 D HA 0.027 4.667 4.640 0.000 0.000 0.241 159 D C 0.926 177.314 176.300 0.147 0.000 1.183 159 D CA -0.022 54.065 54.000 0.146 0.000 0.859 159 D CB 1.225 42.117 40.800 0.154 0.000 1.067 159 D HN 0.004 nan 8.370 nan 0.000 0.484 160 Q N 2.760 122.643 119.800 0.139 0.000 2.437 160 Q HA -0.042 4.298 4.340 0.000 0.000 0.210 160 Q C 1.540 177.545 176.000 0.008 0.000 0.972 160 Q CA 0.509 56.364 55.803 0.086 0.000 0.903 160 Q CB -0.088 28.751 28.738 0.169 0.000 0.967 160 Q HN 0.620 nan 8.270 nan 0.000 0.486 161 A N -0.106 122.756 122.820 0.069 0.000 2.119 161 A HA -0.101 4.219 4.320 0.000 0.000 0.217 161 A C 1.681 179.358 177.584 0.155 0.000 1.153 161 A CA 0.570 52.670 52.037 0.106 0.000 0.692 161 A CB -0.388 18.727 19.000 0.191 0.000 0.799 161 A HN 0.314 nan 8.150 nan 0.000 0.458 162 F N -0.227 119.644 119.950 -0.131 0.000 2.085 162 F HA 0.412 4.940 4.527 0.000 0.000 0.284 162 F C 0.305 175.920 175.800 -0.309 0.000 1.127 162 F CA 0.513 58.208 58.000 -0.508 0.000 1.164 162 F CB -0.072 38.566 39.000 -0.604 0.000 1.035 162 F HN -0.018 nan 8.300 nan 0.000 0.481 163 L N 0.850 121.769 121.223 -0.507 0.000 2.409 163 L HA 0.564 4.904 4.340 0.000 0.000 0.272 163 L C -0.608 176.144 176.870 -0.197 0.000 0.980 163 L CA -1.175 53.373 54.840 -0.486 0.000 0.826 163 L CB 1.568 43.260 42.059 -0.612 0.000 1.268 163 L HN 0.183 nan 8.230 nan 0.000 0.407 164 A N 1.815 124.540 122.820 -0.160 0.000 2.409 164 A HA 0.623 4.943 4.320 0.000 0.000 0.262 164 A C 1.039 178.582 177.584 -0.068 0.000 1.113 164 A CA 0.760 52.755 52.037 -0.070 0.000 0.790 164 A CB 0.437 19.397 19.000 -0.067 0.000 1.046 164 A HN 1.130 nan 8.150 nan 0.000 0.496 165 G N 1.247 110.032 108.800 -0.024 0.000 2.253 165 G HA2 -0.160 3.800 3.960 0.000 0.000 0.209 165 G HA3 -0.160 3.800 3.960 0.000 0.000 0.209 165 G C 0.143 174.990 174.900 -0.088 0.000 0.997 165 G CA -0.072 44.991 45.100 -0.061 0.000 0.640 165 G HN 0.755 nan 8.290 nan 0.000 0.496 166 L N 1.616 122.796 121.223 -0.072 0.000 2.410 166 L HA 0.557 4.898 4.340 0.000 0.000 0.273 166 L C 1.255 178.086 176.870 -0.065 0.000 1.152 166 L CA 0.526 55.314 54.840 -0.086 0.000 0.855 166 L CB 0.840 42.882 42.059 -0.028 0.000 1.129 166 L HN 0.346 nan 8.230 nan 0.000 0.463 167 G N 1.238 109.950 108.800 -0.145 0.000 3.251 167 G HA2 0.116 4.076 3.960 0.000 0.000 0.248 167 G HA3 0.116 4.076 3.960 0.000 0.000 0.248 167 G C 0.325 175.182 174.900 -0.072 0.000 1.320 167 G CA -0.400 44.653 45.100 -0.080 0.000 0.982 167 G HN 0.519 nan 8.290 nan 0.000 0.575 168 N N -1.276 117.431 118.700 0.010 0.000 2.188 168 N HA -0.130 4.610 4.740 0.000 0.000 0.184 168 N C 2.046 177.581 175.510 0.042 0.000 1.018 168 N CA 2.178 55.299 53.050 0.118 0.000 0.858 168 N CB -0.319 38.318 38.487 0.250 0.000 0.989 168 N HN 0.568 nan 8.380 nan 0.000 0.426 169 Y N -0.026 120.096 120.300 -0.296 0.000 2.200 169 Y HA 0.060 4.610 4.550 0.000 0.000 0.290 169 Y C 1.852 177.645 175.900 -0.180 0.000 1.137 169 Y CA 1.018 58.665 58.100 -0.756 0.000 1.163 169 Y CB -0.856 36.706 38.460 -1.496 0.000 0.988 169 Y HN 0.010 nan 8.280 nan 0.000 0.518 170 L N 0.475 121.418 121.223 -0.466 0.000 2.093 170 L HA -0.147 4.193 4.340 0.000 0.000 0.208 170 L C 2.959 179.852 176.870 0.039 0.000 1.085 170 L CA 1.765 56.483 54.840 -0.202 0.000 0.755 170 L CB -0.584 41.265 42.059 -0.350 0.000 0.904 170 L HN 0.228 nan 8.230 nan 0.000 0.435 171 R N 0.118 120.655 120.500 0.062 0.000 2.094 171 R HA -0.183 4.157 4.340 0.000 0.000 0.239 171 R C 2.199 178.677 176.300 0.296 0.000 1.137 171 R CA 2.022 58.231 56.100 0.183 0.000 0.943 171 R CB -0.395 30.034 30.300 0.215 0.000 0.850 171 R HN 0.130 nan 8.270 nan 0.000 0.433 172 V N 1.419 121.527 119.914 0.323 0.000 2.343 172 V HA -0.191 3.929 4.120 0.000 0.000 0.247 172 V C 2.311 178.595 176.094 0.316 0.000 1.051 172 V CA 1.914 64.406 62.300 0.320 0.000 1.036 172 V CB -0.376 31.644 31.823 0.328 0.000 0.654 172 V HN 0.400 nan 8.190 nan 0.000 0.451 173 E N -0.272 120.117 120.200 0.316 0.000 2.107 173 E HA -0.074 4.276 4.350 0.000 0.000 0.191 173 E C 2.161 178.986 176.600 0.374 0.000 0.982 173 E CA 1.078 57.696 56.400 0.363 0.000 0.809 173 E CB -0.153 29.810 29.700 0.438 0.000 0.756 173 E HN 0.563 nan 8.360 nan 0.000 0.459 174 I N 0.916 121.659 120.570 0.288 0.000 2.252 174 I HA -0.240 3.931 4.170 0.000 0.000 0.245 174 I C 2.423 178.674 176.117 0.224 0.000 1.102 174 I CA 0.755 62.191 61.300 0.227 0.000 1.385 174 I CB -0.173 37.912 38.000 0.142 0.000 1.064 174 I HN 0.023 nan 8.210 nan 0.000 0.414 175 L N -0.877 120.505 121.223 0.265 0.000 2.093 175 L HA -0.220 4.120 4.340 0.000 0.000 0.208 175 L C 2.436 179.483 176.870 0.295 0.000 1.085 175 L CA 1.456 56.460 54.840 0.273 0.000 0.755 175 L CB -0.561 41.728 42.059 0.383 0.000 0.904 175 L HN 0.442 nan 8.230 nan 0.000 0.435 176 W N 1.125 122.530 121.300 0.175 0.000 2.381 176 W HA -0.266 4.394 4.660 0.000 0.000 0.301 176 W C 2.752 179.342 176.519 0.118 0.000 1.205 176 W CA 1.645 59.078 57.345 0.147 0.000 1.285 176 W CB -0.049 29.492 29.460 0.135 0.000 1.133 176 W HN 0.131 nan 8.180 nan 0.000 0.521 177 Q N 0.837 120.841 119.800 0.340 0.000 2.096 177 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 177 Q C 1.826 177.769 176.000 -0.094 0.000 0.982 177 Q CA 3.116 58.988 55.803 0.115 0.000 0.850 177 Q CB -0.736 28.151 28.738 0.248 0.000 0.901 177 Q HN 0.330 nan 8.270 nan 0.000 0.422 178 V N -3.287 116.617 119.914 -0.017 0.000 3.596 178 V HA 0.478 4.598 4.120 0.000 0.000 0.289 178 V C 1.083 177.140 176.094 -0.062 0.000 1.336 178 V CA 0.551 62.828 62.300 -0.038 0.000 1.137 178 V CB -0.471 31.356 31.823 0.006 0.000 0.966 178 V HN 0.456 nan 8.190 nan 0.000 0.428 179 G N 0.593 109.317 108.800 -0.126 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 -0.230 174.677 174.900 0.011 0.000 1.005 179 G CA 0.593 45.627 45.100 -0.110 0.000 0.713 179 G HN 0.599 nan 8.290 nan 0.000 0.515 180 L N 0.673 121.944 121.223 0.080 0.000 2.334 180 L HA 0.706 5.047 4.340 0.000 0.000 0.273 180 L C 1.294 178.341 176.870 0.294 0.000 1.013 180 L CA -0.498 54.431 54.840 0.147 0.000 0.816 180 L CB 1.925 44.080 42.059 0.160 0.000 1.278 180 L HN 0.359 nan 8.230 nan 0.000 0.431 181 T N -1.887 112.889 114.554 0.370 0.000 2.814 181 T HA 0.249 4.600 4.350 0.000 0.000 0.284 181 T C 1.098 175.992 174.700 0.324 0.000 0.998 181 T CA -0.019 62.268 62.100 0.311 0.000 0.935 181 T CB 1.235 70.154 68.868 0.085 0.000 1.167 181 T HN 0.676 nan 8.240 nan 0.000 0.545 182 G N -0.101 108.734 108.800 0.059 0.000 2.813 182 G HA2 0.031 3.991 3.960 0.000 0.000 0.209 182 G HA3 0.031 3.991 3.960 0.000 0.000 0.209 182 G C 0.594 175.450 174.900 -0.073 0.000 1.150 182 G CA -0.333 44.773 45.100 0.009 0.000 0.785 182 G HN 0.674 nan 8.290 nan 0.000 0.535 183 N N 1.578 120.158 118.700 -0.200 0.000 3.209 183 N HA 0.186 4.926 4.740 0.000 0.000 0.309 183 N C -0.715 174.365 175.510 -0.716 0.000 1.384 183 N CA 0.056 52.877 53.050 -0.382 0.000 1.173 183 N CB 0.076 38.349 38.487 -0.356 0.000 1.460 183 N HN 0.342 nan 8.380 nan 0.000 0.534 184 H N -0.386 118.498 119.070 -0.310 0.000 2.928 184 H HA 0.439 4.995 4.556 0.000 0.000 0.371 184 H C -0.269 174.432 175.328 -1.046 0.000 1.186 184 H CA -0.396 55.355 56.048 -0.496 0.000 1.134 184 H CB 2.321 31.876 29.762 -0.345 0.000 1.824 184 H HN -0.033 nan 8.280 nan 0.000 0.554 185 K N 0.089 120.094 120.400 -0.657 0.000 2.328 185 K HA 0.532 4.852 4.320 0.000 0.000 0.246 185 K C 0.581 176.991 176.600 -0.317 0.000 0.955 185 K CA -0.609 55.316 56.287 -0.604 0.000 0.817 185 K CB 2.579 34.925 32.500 -0.256 0.000 1.208 185 K HN 0.590 nan 8.250 nan 0.000 0.432 186 A N 2.353 125.169 122.820 -0.007 0.000 1.933 186 A HA -0.208 4.112 4.320 0.000 0.000 0.218 186 A C 1.812 179.468 177.584 0.120 0.000 1.175 186 A CA 1.723 53.913 52.037 0.254 0.000 0.628 186 A CB -0.587 18.585 19.000 0.287 0.000 0.814 186 A HN 0.868 nan 8.150 nan 0.000 0.444 187 K N -0.930 119.502 120.400 0.054 0.000 2.281 187 K HA -0.157 4.163 4.320 0.000 0.000 0.203 187 K C 0.260 176.880 176.600 0.032 0.000 1.046 187 K CA 1.662 57.973 56.287 0.039 0.000 0.938 187 K CB -0.212 32.297 32.500 0.015 0.000 0.737 187 K HN 0.288 nan 8.250 nan 0.000 0.458 188 D N 0.718 121.133 120.400 0.025 0.000 2.349 188 D HA 0.146 4.786 4.640 0.000 0.000 0.214 188 D C 0.447 176.777 176.300 0.050 0.000 1.063 188 D CA 0.065 54.084 54.000 0.031 0.000 0.847 188 D CB 0.263 41.078 40.800 0.025 0.000 0.933 188 D HN 0.175 nan 8.370 nan 0.000 0.513 189 L N 1.833 123.099 121.223 0.072 0.000 2.436 189 L HA 0.121 4.461 4.340 0.000 0.000 0.265 189 L C 0.865 177.768 176.870 0.055 0.000 1.168 189 L CA -0.762 54.122 54.840 0.072 0.000 0.815 189 L CB 0.386 42.519 42.059 0.123 0.000 1.109 189 L HN -0.048 nan 8.230 nan 0.000 0.462 190 N N 1.103 119.827 118.700 0.040 0.000 2.381 190 N HA 0.183 4.923 4.740 0.000 0.000 0.254 190 N C 0.542 176.076 175.510 0.040 0.000 1.264 190 N CA 0.045 53.115 53.050 0.034 0.000 0.942 190 N CB 0.729 39.230 38.487 0.022 0.000 1.190 190 N HN 0.625 nan 8.380 nan 0.000 0.495 191 A N -0.005 122.836 122.820 0.035 0.000 1.972 191 A HA -0.004 4.316 4.320 0.000 0.000 0.219 191 A C 2.151 179.758 177.584 0.038 0.000 1.169 191 A CA 1.829 53.889 52.037 0.039 0.000 0.635 191 A CB -1.495 17.525 19.000 0.033 0.000 0.810 191 A HN 0.867 nan 8.150 nan 0.000 0.446 192 A N -0.700 122.136 122.820 0.027 0.000 1.873 192 A HA -0.194 4.126 4.320 0.000 0.000 0.215 192 A C 2.143 179.742 177.584 0.024 0.000 1.186 192 A CA 1.558 53.606 52.037 0.019 0.000 0.616 192 A CB -0.534 18.470 19.000 0.007 0.000 0.823 192 A HN 0.628 nan 8.150 nan 0.000 0.442 193 Q N -1.182 118.635 119.800 0.027 0.000 2.079 193 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 193 Q C 2.106 178.137 176.000 0.051 0.000 0.974 193 Q CA 1.353 57.174 55.803 0.031 0.000 0.840 193 Q CB -0.308 28.448 28.738 0.030 0.000 0.898 193 Q HN 0.563 nan 8.270 nan 0.000 0.430 194 L N 1.274 122.537 121.223 0.066 0.000 2.046 194 L HA -0.209 4.131 4.340 0.000 0.000 0.208 194 L C 1.774 178.691 176.870 0.079 0.000 1.077 194 L CA 2.111 57.000 54.840 0.081 0.000 0.747 194 L CB -0.437 41.674 42.059 0.087 0.000 0.896 194 L HN 0.153 nan 8.230 nan 0.000 0.432 195 D N -1.094 119.357 120.400 0.085 0.000 2.117 195 D HA -0.170 4.470 4.640 0.000 0.000 0.197 195 D C 2.159 178.561 176.300 0.171 0.000 0.987 195 D CA 1.246 55.327 54.000 0.134 0.000 0.829 195 D CB 0.010 40.876 40.800 0.110 0.000 0.961 195 D HN 0.437 nan 8.370 nan 0.000 0.460 196 A N 0.040 122.911 122.820 0.085 0.000 1.902 196 A HA -0.117 4.203 4.320 0.000 0.000 0.217 196 A C 2.113 179.746 177.584 0.083 0.000 1.181 196 A CA 1.314 53.390 52.037 0.065 0.000 0.623 196 A CB -0.884 18.126 19.000 0.017 0.000 0.818 196 A HN 0.395 nan 8.150 nan 0.000 0.443 197 L N -0.254 120.998 121.223 0.048 0.000 2.027 197 L HA -0.021 4.319 4.340 0.000 0.000 0.206 197 L C 2.655 179.537 176.870 0.019 0.000 1.074 197 L CA 2.217 57.058 54.840 0.001 0.000 0.745 197 L CB -0.878 41.136 42.059 -0.076 0.000 0.898 197 L HN 0.333 nan 8.230 nan 0.000 0.433 198 A N -1.378 121.466 122.820 0.039 0.000 1.908 198 A HA -0.257 4.064 4.320 0.000 0.000 0.218 198 A C 2.277 179.836 177.584 -0.042 0.000 1.181 198 A CA 1.819 53.854 52.037 -0.003 0.000 0.627 198 A CB -1.026 17.968 19.000 -0.010 0.000 0.818 198 A HN 0.690 nan 8.150 nan 0.000 0.445 199 H N -0.760 118.309 119.070 -0.002 0.000 2.321 199 H HA -0.054 4.502 4.556 0.000 0.000 0.300 199 H C 2.568 177.901 175.328 0.009 0.000 1.087 199 H CA 1.538 57.586 56.048 0.000 0.000 1.319 199 H CB -0.213 29.549 29.762 0.000 0.000 1.379 199 H HN 0.539 nan 8.280 nan 0.000 0.501 200 A N 0.979 123.878 122.820 0.132 0.000 1.969 200 A HA -0.081 4.239 4.320 0.000 0.000 0.218 200 A C 2.611 180.239 177.584 0.074 0.000 1.169 200 A CA 0.677 52.779 52.037 0.107 0.000 0.635 200 A CB -0.769 18.292 19.000 0.101 0.000 0.810 200 A HN 0.264 nan 8.150 nan 0.000 0.445 201 L N -0.807 120.434 121.223 0.030 0.000 2.191 201 L HA -0.164 4.176 4.340 0.000 0.000 0.212 201 L C 2.288 179.143 176.870 -0.025 0.000 1.103 201 L CA 0.908 55.746 54.840 -0.003 0.000 0.769 201 L CB -0.277 41.765 42.059 -0.029 0.000 0.908 201 L HN 0.406 nan 8.230 nan 0.000 0.438 202 L N -1.775 119.434 121.223 -0.022 0.000 2.286 202 L HA -0.002 4.338 4.340 0.000 0.000 0.203 202 L C 2.253 179.141 176.870 0.031 0.000 1.068 202 L CA 0.473 55.297 54.840 -0.027 0.000 0.811 202 L CB -0.229 41.793 42.059 -0.063 0.000 0.989 202 L HN 0.107 nan 8.230 nan 0.000 0.467 203 E N 0.618 120.859 120.200 0.068 0.000 2.107 203 E HA -0.119 4.231 4.350 0.000 0.000 0.191 203 E C 2.244 178.948 176.600 0.173 0.000 0.982 203 E CA 0.969 57.433 56.400 0.106 0.000 0.809 203 E CB 0.142 29.902 29.700 0.099 0.000 0.756 203 E HN 0.415 nan 8.360 nan 0.000 0.459 204 I N 0.913 121.597 120.570 0.189 0.000 2.233 204 I HA -0.143 4.027 4.170 0.000 0.000 0.243 204 I C -0.826 175.427 176.117 0.226 0.000 1.093 204 I CA 0.784 62.264 61.300 0.300 0.000 1.380 204 I CB -1.138 37.050 38.000 0.314 0.000 1.067 204 I HN 0.042 nan 8.210 nan 0.000 0.413 205 P HA -0.137 nan 4.420 nan 0.000 0.216 205 P C 1.464 178.802 177.300 0.064 0.000 1.150 205 P CA 1.502 64.613 63.100 0.020 0.000 0.837 205 P CB -0.078 31.601 31.700 -0.036 0.000 0.786 206 R N -2.125 118.444 120.500 0.115 0.000 2.115 206 R HA -0.091 4.249 4.340 0.000 0.000 0.230 206 R C 2.166 178.615 176.300 0.249 0.000 1.111 206 R CA 0.990 57.194 56.100 0.174 0.000 0.976 206 R CB -0.862 29.520 30.300 0.136 0.000 0.870 206 R HN 0.178 nan 8.270 nan 0.000 0.445 207 F N 0.977 120.971 119.950 0.073 0.000 2.163 207 F HA -0.095 4.432 4.527 0.000 0.000 0.297 207 F C 2.454 178.257 175.800 0.005 0.000 1.094 207 F CA 1.316 59.364 58.000 0.081 0.000 1.290 207 F CB -0.656 38.443 39.000 0.164 0.000 1.017 207 F HN -0.117 nan 8.300 nan 0.000 0.483 208 S N -0.703 114.874 115.700 -0.204 0.000 2.368 208 S HA -0.284 4.186 4.470 0.000 0.000 0.225 208 S C 2.171 176.574 174.600 -0.328 0.000 1.030 208 S CA 1.450 59.217 58.200 -0.722 0.000 0.999 208 S CB -1.033 61.595 63.200 -0.953 0.000 0.844 208 S HN 0.558 nan 8.310 nan 0.000 0.459 209 Y N 2.145 122.314 120.300 -0.219 0.000 2.165 209 Y HA -0.036 4.514 4.550 0.000 0.000 0.286 209 Y C 2.351 178.185 175.900 -0.110 0.000 1.155 209 Y CA 1.325 59.343 58.100 -0.138 0.000 1.164 209 Y CB -1.067 37.343 38.460 -0.083 0.000 0.978 209 Y HN 0.297 nan 8.280 nan 0.000 0.513 210 A N -1.071 121.592 122.820 -0.261 0.000 1.968 210 A HA -0.058 4.262 4.320 0.000 0.000 0.217 210 A C 1.999 179.430 177.584 -0.256 0.000 1.169 210 A CA 2.201 54.056 52.037 -0.303 0.000 0.638 210 A CB -0.923 18.051 19.000 -0.043 0.000 0.812 210 A HN 0.596 nan 8.150 nan 0.000 0.446 211 T N -5.194 109.200 114.554 -0.267 0.000 3.041 211 T HA 0.206 4.556 4.350 0.000 0.000 0.276 211 T C 1.463 176.018 174.700 -0.242 0.000 0.948 211 T CA 0.359 62.312 62.100 -0.244 0.000 0.885 211 T CB -0.137 68.563 68.868 -0.280 0.000 1.175 211 T HN 0.332 nan 8.240 nan 0.000 0.529 212 R N 1.270 121.607 120.500 -0.272 0.000 2.115 212 R HA 0.112 4.452 4.340 0.000 0.000 0.230 212 R C 2.476 178.686 176.300 -0.150 0.000 1.111 212 R CA 1.553 57.528 56.100 -0.209 0.000 0.976 212 R CB -0.758 29.357 30.300 -0.309 0.000 0.870 212 R HN 0.463 nan 8.270 nan 0.000 0.445 213 G N -0.177 108.534 108.800 -0.149 0.000 2.408 213 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 213 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 213 G C 0.844 175.688 174.900 -0.094 0.000 1.150 213 G CA 0.799 45.836 45.100 -0.105 0.000 0.776 213 G HN 0.579 nan 8.290 nan 0.000 0.542 224 L N 1.820 123.156 121.223 0.188 0.000 2.341 224 L HA 0.651 4.991 4.340 0.000 0.000 0.267 224 L C 0.056 176.802 176.870 -0.207 0.000 1.009 224 L CA -0.920 53.908 54.840 -0.020 0.000 0.819 224 L CB 1.880 43.893 42.059 -0.076 0.000 1.323 224 L HN 0.818 nan 8.230 nan 0.000 0.425 225 F N 3.078 122.494 119.950 -0.889 0.000 2.602 225 F HA 0.267 4.794 4.527 0.000 0.000 0.367 225 F C 0.436 175.972 175.800 -0.440 0.000 1.126 225 F CA 0.141 57.639 58.000 -0.838 0.000 1.321 225 F CB 0.315 38.761 39.000 -0.922 0.000 1.094 225 F HN 0.521 nan 8.300 nan 0.000 0.594 226 R N 4.201 123.932 120.500 -1.281 0.000 2.680 226 R HA 0.468 4.808 4.340 0.000 0.000 0.269 226 R C -2.045 173.527 176.300 -1.215 0.000 1.026 226 R CA -0.992 54.471 56.100 -1.061 0.000 0.889 226 R CB 0.659 30.678 30.300 -0.468 0.000 1.241 226 R HN 0.390 nan 8.270 nan 0.000 0.463 227 F N 2.148 121.730 119.950 -0.614 0.000 2.495 227 F HA 0.280 4.807 4.527 0.000 0.000 0.365 227 F C 1.377 176.947 175.800 -0.385 0.000 1.090 227 F CA -0.438 57.318 58.000 -0.406 0.000 1.235 227 F CB 0.880 39.761 39.000 -0.198 0.000 1.119 227 F HN 0.472 nan 8.300 nan 0.000 0.562 228 K N 2.201 122.451 120.400 -0.251 0.000 2.284 228 K HA 0.087 4.407 4.320 0.000 0.000 0.198 228 K C 1.339 177.578 176.600 -0.601 0.000 1.048 228 K CA 1.167 57.099 56.287 -0.592 0.000 0.987 228 K CB 0.082 31.867 32.500 -1.191 0.000 0.800 228 K HN 0.580 nan 8.250 nan 0.000 0.486 229 V N -3.500 116.187 119.914 -0.378 0.000 3.294 229 V HA 0.280 4.400 4.120 0.000 0.000 0.255 229 V C 0.532 176.515 176.094 -0.185 0.000 1.528 229 V CA -0.544 61.595 62.300 -0.269 0.000 1.086 229 V CB -0.523 31.166 31.823 -0.223 0.000 0.906 229 V HN -0.032 nan 8.190 nan 0.000 0.433 230 F N 4.113 123.844 119.950 -0.365 0.000 2.590 230 F HA 0.362 4.889 4.527 0.000 0.000 0.389 230 F C 1.171 176.436 175.800 -0.891 0.000 1.049 230 F CA 0.828 58.385 58.000 -0.738 0.000 1.199 230 F CB -0.535 37.956 39.000 -0.850 0.000 1.058 230 F HN 0.489 nan 8.300 nan 0.000 0.556 231 H N 3.274 121.165 119.070 -1.964 0.000 2.992 231 H HA -0.200 4.356 4.556 0.000 0.000 0.266 231 H C 0.740 175.723 175.328 -0.575 0.000 1.200 231 H CA 1.131 56.431 56.048 -1.246 0.000 1.135 231 H CB -1.339 27.860 29.762 -0.937 0.000 1.282 231 H HN 0.712 nan 8.280 nan 0.000 0.351 232 R N 1.361 121.658 120.500 -0.339 0.000 2.633 232 R HA 0.070 4.410 4.340 0.000 0.000 0.348 232 R C -0.085 176.186 176.300 -0.050 0.000 1.100 232 R CA 0.038 56.052 56.100 -0.145 0.000 1.068 232 R CB 0.566 30.777 30.300 -0.148 0.000 1.351 232 R HN 0.343 nan 8.270 nan 0.000 0.575 233 D N 0.235 120.665 120.400 0.051 0.000 2.488 233 D HA 0.001 4.641 4.640 0.000 0.000 0.238 233 D C 1.074 177.372 176.300 -0.003 0.000 1.138 233 D CA 1.076 55.115 54.000 0.065 0.000 0.873 233 D CB 0.998 41.875 40.800 0.128 0.000 1.183 233 D HN 0.256 nan 8.370 nan 0.000 0.458 234 G N 2.109 110.894 108.800 -0.024 0.000 2.195 234 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 234 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 234 G C 0.044 174.923 174.900 -0.036 0.000 0.984 234 G CA 0.205 45.286 45.100 -0.031 0.000 0.633 234 G HN 0.644 nan 8.290 nan 0.000 0.525 235 E N 1.752 121.926 120.200 -0.042 0.000 2.248 235 E HA 0.466 4.816 4.350 0.000 0.000 0.272 235 E C -2.397 174.177 176.600 -0.043 0.000 1.008 235 E CA -1.987 54.386 56.400 -0.044 0.000 0.856 235 E CB 1.657 31.324 29.700 -0.055 0.000 1.120 235 E HN 0.177 nan 8.360 nan 0.000 0.397 236 P HA -0.017 nan 4.420 nan 0.000 0.276 236 P C -0.115 177.177 177.300 -0.014 0.000 1.230 236 P CA -0.385 62.704 63.100 -0.018 0.000 0.776 236 P CB 0.539 32.234 31.700 -0.008 0.000 0.888 237 C N 4.480 123.788 119.300 0.013 0.000 2.596 237 C HA -0.004 4.456 4.460 0.000 0.000 0.414 237 C C 2.113 177.160 174.990 0.095 0.000 1.396 237 C CA 0.123 59.182 59.018 0.069 0.000 1.698 237 C CB -1.246 26.593 27.740 0.166 0.000 2.572 237 C HN 0.769 nan 8.230 nan 0.000 0.604 238 E N 3.758 124.016 120.200 0.096 0.000 2.427 238 E HA -0.138 4.212 4.350 0.000 0.000 0.196 238 E C 2.005 178.717 176.600 0.188 0.000 1.028 238 E CA 0.576 57.037 56.400 0.102 0.000 0.864 238 E CB 0.001 29.729 29.700 0.047 0.000 0.813 238 E HN 0.846 nan 8.360 nan 0.000 0.514 239 R N 0.612 121.304 120.500 0.320 0.000 2.075 239 R HA 0.007 4.347 4.340 0.000 0.000 0.220 239 R C 2.040 178.419 176.300 0.132 0.000 1.118 239 R CA 1.587 57.827 56.100 0.233 0.000 0.986 239 R CB 0.024 30.469 30.300 0.241 0.000 0.884 239 R HN 0.437 nan 8.270 nan 0.000 0.439 240 C N -2.643 116.737 119.300 0.134 0.000 3.559 240 C HA 0.591 5.051 4.460 0.000 0.000 0.314 240 C C 1.415 176.444 174.990 0.065 0.000 1.419 240 C CA 0.033 59.101 59.018 0.083 0.000 1.775 240 C CB 0.383 28.168 27.740 0.075 0.000 2.430 240 C HN 0.672 nan 8.230 nan 0.000 0.686 241 G N 1.610 110.452 108.800 0.069 0.000 2.205 241 G HA2 -0.232 3.728 3.960 0.000 0.000 0.261 241 G HA3 -0.232 3.728 3.960 0.000 0.000 0.261 241 G C 0.222 175.135 174.900 0.021 0.000 0.980 241 G CA 0.467 45.590 45.100 0.039 0.000 0.632 241 G HN 0.746 nan 8.290 nan 0.000 0.533 242 S N 0.664 116.377 115.700 0.021 0.000 2.584 242 S HA 0.505 4.975 4.470 0.000 0.000 0.270 242 S C 0.759 175.338 174.600 -0.035 0.000 1.346 242 S CA -0.210 57.983 58.200 -0.012 0.000 1.018 242 S CB 0.647 63.831 63.200 -0.027 0.000 0.899 242 S HN 0.300 nan 8.310 nan 0.000 0.542 243 I N 2.418 122.950 120.570 -0.063 0.000 2.371 243 I HA 0.219 4.389 4.170 0.000 0.000 0.290 243 I C 0.444 176.482 176.117 -0.132 0.000 1.028 243 I CA -0.546 60.709 61.300 -0.075 0.000 1.345 243 I CB -0.058 37.905 38.000 -0.062 0.000 1.407 243 I HN 0.532 nan 8.210 nan 0.000 0.501 244 I N 6.463 126.965 120.570 -0.113 0.000 2.710 244 I HA -0.036 4.134 4.170 0.000 0.000 0.286 244 I C 0.867 176.888 176.117 -0.160 0.000 1.181 244 I CA 0.384 61.596 61.300 -0.148 0.000 1.430 244 I CB 0.287 38.240 38.000 -0.079 0.000 1.367 244 I HN 0.532 nan 8.210 nan 0.000 0.577 245 E N 5.727 125.751 120.200 -0.294 0.000 2.212 245 E HA 0.398 4.748 4.350 0.000 0.000 0.270 245 E C -0.721 175.851 176.600 -0.047 0.000 0.956 245 E CA -1.055 55.227 56.400 -0.198 0.000 0.825 245 E CB 2.127 31.624 29.700 -0.339 0.000 1.167 245 E HN 0.368 nan 8.360 nan 0.000 0.400 246 K N 1.451 121.829 120.400 -0.036 0.000 2.274 246 K HA 0.382 4.703 4.320 0.000 0.000 0.262 246 K C -0.780 175.808 176.600 -0.021 0.000 0.961 246 K CA -0.112 56.054 56.287 -0.202 0.000 0.833 246 K CB 1.763 34.092 32.500 -0.285 0.000 1.102 246 K HN 0.502 nan 8.250 nan 0.000 0.436 247 T N 0.641 115.215 114.554 0.032 0.000 2.572 247 T HA 0.463 4.813 4.350 0.000 0.000 0.274 247 T C -1.232 173.510 174.700 0.070 0.000 0.949 247 T CA -0.410 61.753 62.100 0.105 0.000 1.126 247 T CB 1.114 70.119 68.868 0.228 0.000 1.478 247 T HN 0.716 nan 8.240 nan 0.000 0.492 248 T N 0.675 115.272 114.554 0.073 0.000 2.887 248 T HA 0.796 5.146 4.350 0.000 0.000 0.288 248 T C -1.418 173.286 174.700 0.007 0.000 1.021 248 T CA -0.768 61.366 62.100 0.057 0.000 1.000 248 T CB 1.533 70.418 68.868 0.029 0.000 1.034 248 T HN 0.545 nan 8.240 nan 0.000 0.467 249 L N 2.006 123.214 121.223 -0.025 0.000 2.543 249 L HA 0.583 4.923 4.340 0.000 0.000 0.265 249 L C 0.096 176.906 176.870 -0.100 0.000 0.945 249 L CA 0.374 55.107 54.840 -0.178 0.000 0.869 249 L CB 1.938 43.661 42.059 -0.560 0.000 1.294 249 L HN 1.030 nan 8.230 nan 0.000 0.405 250 S N 2.180 117.829 115.700 -0.085 0.000 3.698 250 S HA -0.198 4.272 4.470 0.000 0.000 0.338 250 S C 0.727 175.332 174.600 0.008 0.000 1.089 250 S CA 1.011 59.191 58.200 -0.034 0.000 0.991 250 S CB -1.910 61.276 63.200 -0.022 0.000 0.909 250 S HN 1.142 nan 8.310 nan 0.000 0.485 251 S N -0.683 115.022 115.700 0.008 0.000 3.521 251 S HA -0.217 4.253 4.470 0.000 0.000 0.328 251 S C 0.284 174.919 174.600 0.059 0.000 1.165 251 S CA 1.461 59.679 58.200 0.031 0.000 0.941 251 S CB -0.617 62.602 63.200 0.030 0.000 0.951 251 S HN 0.741 nan 8.310 nan 0.000 0.539 252 R N -0.186 120.361 120.500 0.078 0.000 2.808 252 R HA 0.532 4.872 4.340 0.000 0.000 0.272 252 R C -3.122 173.269 176.300 0.152 0.000 0.995 252 R CA -2.280 53.897 56.100 0.128 0.000 0.917 252 R CB 0.159 30.554 30.300 0.158 0.000 1.217 252 R HN -0.001 nan 8.270 nan 0.000 0.471 253 P HA 0.108 nan 4.420 nan 0.000 0.267 253 P C -0.815 176.641 177.300 0.261 0.000 1.200 253 P CA 0.155 63.338 63.100 0.137 0.000 0.772 253 P CB 0.352 32.150 31.700 0.164 0.000 0.855 254 F N 2.520 122.399 119.950 -0.119 0.000 2.581 254 F HA 0.487 5.014 4.527 0.000 0.000 0.311 254 F C -1.626 174.106 175.800 -0.113 0.000 1.113 254 F CA -0.880 57.138 58.000 0.031 0.000 0.935 254 F CB 1.327 40.352 39.000 0.042 0.000 1.232 254 F HN 0.178 nan 8.300 nan 0.000 0.445 255 Y N 5.663 125.788 120.300 -0.292 0.000 2.376 255 Y HA 0.607 5.157 4.550 0.000 0.000 0.340 255 Y C -0.758 175.011 175.900 -0.219 0.000 0.965 255 Y CA -0.864 57.159 58.100 -0.129 0.000 1.078 255 Y CB 1.504 39.930 38.460 -0.057 0.000 1.193 255 Y HN 0.634 nan 8.280 nan 0.000 0.452 256 W N 1.333 122.540 121.300 -0.155 0.000 3.059 256 W HA 0.536 5.196 4.660 0.000 0.000 0.329 256 W C -2.189 174.386 176.519 0.094 0.000 1.246 256 W CA -2.023 55.293 57.345 -0.049 0.000 1.190 256 W CB 0.911 30.345 29.460 -0.043 0.000 1.423 256 W HN 0.719 nan 8.180 nan 0.000 0.571 257 C N 5.033 124.404 119.300 0.119 0.000 2.281 257 C HA 0.476 4.936 4.460 0.000 0.000 0.325 257 C C -0.455 174.358 174.990 -0.295 0.000 1.282 257 C CA -1.967 56.969 59.018 -0.136 0.000 1.640 257 C CB 0.592 28.454 27.740 0.203 0.000 2.288 257 C HN 0.396 nan 8.230 nan 0.000 0.507 258 P HA 0.079 nan 4.420 nan 0.000 0.237 258 P C 1.133 178.392 177.300 -0.068 0.000 1.178 258 P CA 1.187 64.044 63.100 -0.404 0.000 0.766 258 P CB 0.123 31.549 31.700 -0.457 0.000 0.876 259 G N 0.015 108.783 108.800 -0.053 0.000 2.603 259 G HA2 -0.097 3.863 3.960 0.000 0.000 0.214 259 G HA3 -0.097 3.863 3.960 0.000 0.000 0.214 259 G C 1.236 176.169 174.900 0.055 0.000 1.140 259 G CA 0.798 45.922 45.100 0.038 0.000 0.800 259 G HN 0.465 nan 8.290 nan 0.000 0.533 260 C N -1.737 117.529 119.300 -0.056 0.000 3.865 260 C HA 0.550 5.010 4.460 0.000 0.000 0.297 260 C C 0.017 174.831 174.990 -0.293 0.000 1.758 260 C CA -0.888 58.074 59.018 -0.093 0.000 1.778 260 C CB -0.770 26.936 27.740 -0.056 0.000 3.158 260 C HN 0.156 nan 8.230 nan 0.000 0.598 261 Q N 1.643 121.244 119.800 -0.332 0.000 2.322 261 Q HA 0.606 4.947 4.340 0.000 0.000 0.265 261 Q C -0.679 175.102 176.000 -0.364 0.000 0.985 261 Q CA -0.025 55.681 55.803 -0.163 0.000 0.849 261 Q CB 1.583 30.484 28.738 0.273 0.000 1.274 261 Q HN 0.642 nan 8.270 nan 0.000 0.449 262 H N 0.000 119.210 119.070 0.233 0.000 2.539 262 H HA 0.000 4.556 4.556 0.000 0.000 0.296 262 H CA 0.000 56.189 56.048 0.235 0.000 1.023 262 H CB 0.000 29.849 29.762 0.146 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496