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 3lxz_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLKLYGFSVS NYYNXVKLAL LEKGLTFEEV TFYGGQAPQA LEVSPRGKVP DATA SEQUENCE VLETEHGFLS ETSVILDYIE QTQGGKALLP ADPFGQAKVR ELLKEIELYI DATA SEQUENCE ELPARTCYAE SFFGXSVEPL IKEKARADLL AGFATLKRNG RFAPYVAGEQ DATA SEQUENCE LTLADLXFCF SVDLANAVGK KVLNIDFLAD FPQAKALLQL XGENPHXPRI DATA SEQUENCE LADKEASXPA FXEXIRS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.639 174.600 0.065 0.000 1.055 1 S CA 0.000 58.222 58.200 0.037 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 L N 2.610 123.893 121.223 0.100 0.000 2.416 2 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 2 L C 0.069 177.048 176.870 0.180 0.000 1.161 2 L CA 0.127 55.047 54.840 0.134 0.000 0.845 2 L CB 0.618 42.763 42.059 0.142 0.000 1.119 2 L HN 0.160 nan 8.230 nan 0.000 0.464 3 K N 3.582 124.103 120.400 0.202 0.000 2.324 3 K HA 0.537 4.857 4.320 -0.000 0.000 0.253 3 K C -1.342 175.451 176.600 0.322 0.000 0.932 3 K CA -0.929 55.513 56.287 0.257 0.000 0.799 3 K CB 2.597 35.275 32.500 0.297 0.000 1.154 3 K HN 0.212 nan 8.250 nan 0.000 0.425 4 L N 3.826 125.238 121.223 0.314 0.000 2.294 4 L HA 0.357 4.696 4.340 -0.000 0.000 0.283 4 L C -1.506 175.604 176.870 0.401 0.000 1.015 4 L CA -0.347 54.675 54.840 0.304 0.000 0.831 4 L CB 0.402 42.538 42.059 0.129 0.000 1.217 4 L HN 0.496 nan 8.230 nan 0.000 0.420 5 Y N 4.635 125.047 120.300 0.187 0.000 2.327 5 Y HA 0.686 5.236 4.550 -0.000 0.000 0.336 5 Y C 1.042 177.136 175.900 0.324 0.000 1.035 5 Y CA 0.407 58.603 58.100 0.159 0.000 1.165 5 Y CB 1.524 39.867 38.460 -0.195 0.000 1.181 5 Y HN 0.794 nan 8.280 nan 0.000 0.494 6 G N 2.566 111.554 108.800 0.313 0.000 2.360 6 G HA2 0.367 4.327 3.960 -0.000 0.000 0.276 6 G HA3 0.367 4.327 3.960 -0.000 0.000 0.276 6 G C -1.984 172.573 174.900 -0.572 0.000 1.256 6 G CA -0.833 44.244 45.100 -0.037 0.000 0.890 6 G HN 0.541 nan 8.290 nan 0.000 0.486 7 F N -1.700 117.513 119.950 -1.228 0.000 2.619 7 F HA 0.806 5.332 4.527 -0.000 0.000 0.308 7 F C 0.689 175.944 175.800 -0.909 0.000 1.097 7 F CA -0.629 56.780 58.000 -0.984 0.000 0.953 7 F CB 1.486 40.053 39.000 -0.721 0.000 1.287 7 F HN 0.293 nan 8.300 nan 0.000 0.446 8 S N 0.865 116.308 115.700 -0.428 0.000 2.555 8 S HA -0.026 4.444 4.470 -0.000 0.000 0.230 8 S C 1.511 175.969 174.600 -0.237 0.000 0.978 8 S CA 0.848 58.938 58.200 -0.184 0.000 0.934 8 S CB -0.218 62.989 63.200 0.013 0.000 0.766 8 S HN 0.563 nan 8.310 nan 0.000 0.533 9 V N 0.738 120.454 119.914 -0.329 0.000 2.951 9 V HA 0.086 4.206 4.120 -0.000 0.000 0.255 9 V C 1.184 176.899 176.094 -0.632 0.000 1.088 9 V CA 0.408 62.494 62.300 -0.358 0.000 1.109 9 V CB -0.214 31.462 31.823 -0.244 0.000 0.724 9 V HN 0.422 nan 8.190 nan 0.000 0.471 10 S N 2.192 117.199 115.700 -1.155 0.000 2.510 10 S HA 0.023 4.493 4.470 -0.000 0.000 0.279 10 S C 1.554 175.872 174.600 -0.470 0.000 1.284 10 S CA -0.190 57.461 58.200 -0.915 0.000 1.059 10 S CB 0.355 62.826 63.200 -1.215 0.000 0.901 10 S HN 0.640 nan 8.310 nan 0.000 0.491 11 N N 5.727 124.218 118.700 -0.348 0.000 2.106 11 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 11 N C 1.254 176.553 175.510 -0.351 0.000 1.029 11 N CA 1.791 54.616 53.050 -0.375 0.000 0.848 11 N CB -1.005 37.325 38.487 -0.261 0.000 1.007 11 N HN 0.738 nan 8.380 nan 0.000 0.423 12 Y N 0.351 120.570 120.300 -0.135 0.000 2.151 12 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 12 Y C 2.549 178.379 175.900 -0.117 0.000 1.166 12 Y CA 1.671 59.719 58.100 -0.086 0.000 1.163 12 Y CB -1.029 37.411 38.460 -0.033 0.000 0.974 12 Y HN 0.126 nan 8.280 nan 0.000 0.511 13 Y N 1.066 121.274 120.300 -0.153 0.000 2.128 13 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 13 Y C 1.280 177.005 175.900 -0.290 0.000 1.154 13 Y CA 1.079 59.050 58.100 -0.215 0.000 1.149 13 Y CB -0.473 37.798 38.460 -0.317 0.000 0.976 13 Y HN 0.017 nan 8.280 nan 0.000 0.505 17 K N 0.571 120.666 120.400 -0.509 0.000 2.032 17 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 17 K C 2.105 178.515 176.600 -0.315 0.000 1.048 17 K CA 2.239 58.200 56.287 -0.543 0.000 0.927 17 K CB -0.085 32.117 32.500 -0.496 0.000 0.712 17 K HN 0.307 nan 8.250 nan 0.000 0.441 18 L N 0.965 122.093 121.223 -0.157 0.000 2.046 18 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 18 L C 2.186 179.002 176.870 -0.090 0.000 1.077 18 L CA 2.063 56.890 54.840 -0.021 0.000 0.747 18 L CB -0.834 41.354 42.059 0.214 0.000 0.896 18 L HN 0.262 nan 8.230 nan 0.000 0.432 19 A N -0.462 122.291 122.820 -0.112 0.000 1.865 19 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 19 A C 2.269 179.749 177.584 -0.174 0.000 1.191 19 A CA 2.187 54.153 52.037 -0.118 0.000 0.623 19 A CB -0.988 17.948 19.000 -0.107 0.000 0.826 19 A HN 0.489 nan 8.150 nan 0.000 0.444 20 L N -0.749 120.300 121.223 -0.290 0.000 2.046 20 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 20 L C 2.597 179.360 176.870 -0.180 0.000 1.077 20 L CA 1.032 55.684 54.840 -0.313 0.000 0.747 20 L CB -0.533 41.079 42.059 -0.745 0.000 0.896 20 L HN 0.373 nan 8.230 nan 0.000 0.432 21 L N -0.532 120.562 121.223 -0.216 0.000 2.017 21 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 21 L C 2.644 179.242 176.870 -0.454 0.000 1.073 21 L CA 1.092 55.731 54.840 -0.336 0.000 0.745 21 L CB -0.407 41.335 42.059 -0.528 0.000 0.894 21 L HN 0.227 nan 8.230 nan 0.000 0.432 22 E N 0.867 120.892 120.200 -0.293 0.000 2.110 22 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 22 E C 1.754 178.333 176.600 -0.035 0.000 0.988 22 E CA 1.422 57.775 56.400 -0.079 0.000 0.804 22 E CB 0.044 29.734 29.700 -0.016 0.000 0.745 22 E HN 0.274 nan 8.360 nan 0.000 0.458 23 K N -1.018 119.344 120.400 -0.063 0.000 2.458 23 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 23 K C 0.737 177.329 176.600 -0.014 0.000 1.024 23 K CA 0.438 56.703 56.287 -0.037 0.000 1.108 23 K CB 0.283 32.752 32.500 -0.051 0.000 0.846 23 K HN 0.254 nan 8.250 nan 0.000 0.518 24 G N 1.983 110.778 108.800 -0.008 0.000 2.249 24 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.273 24 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.273 24 G C -0.096 174.828 174.900 0.040 0.000 1.036 24 G CA 0.065 45.180 45.100 0.025 0.000 0.824 24 G HN 0.194 nan 8.290 nan 0.000 0.504 25 L N 0.325 121.579 121.223 0.052 0.000 2.334 25 L HA 0.457 4.797 4.340 -0.000 0.000 0.277 25 L C 0.954 177.939 176.870 0.191 0.000 1.075 25 L CA -0.753 54.138 54.840 0.085 0.000 0.804 25 L CB 1.387 43.473 42.059 0.045 0.000 1.174 25 L HN 0.089 nan 8.230 nan 0.000 0.438 26 T N 3.518 118.158 114.554 0.144 0.000 2.851 26 T HA 0.442 4.792 4.350 -0.000 0.000 0.298 26 T C -0.528 174.323 174.700 0.252 0.000 0.977 26 T CA 0.128 62.306 62.100 0.130 0.000 1.126 26 T CB -0.067 68.832 68.868 0.052 0.000 0.916 26 T HN 0.401 nan 8.240 nan 0.000 0.529 27 F N 0.110 120.051 119.950 -0.015 0.000 2.654 27 F HA 0.661 5.188 4.527 -0.000 0.000 0.308 27 F C -0.817 174.980 175.800 -0.005 0.000 1.108 27 F CA -1.309 56.686 58.000 -0.008 0.000 0.957 27 F CB 1.531 40.520 39.000 -0.018 0.000 1.309 27 F HN 0.399 nan 8.300 nan 0.000 0.446 28 E N 1.875 122.106 120.200 0.051 0.000 2.175 28 E HA 0.280 4.630 4.350 -0.000 0.000 0.278 28 E C -1.183 175.466 176.600 0.081 0.000 0.969 28 E CA -0.585 55.791 56.400 -0.039 0.000 0.796 28 E CB 1.384 31.079 29.700 -0.008 0.000 1.104 28 E HN 0.785 nan 8.360 nan 0.000 0.395 29 E N 2.132 122.346 120.200 0.023 0.000 2.283 29 E HA 0.314 4.664 4.350 -0.000 0.000 0.278 29 E C -1.014 175.587 176.600 0.002 0.000 1.027 29 E CA -0.638 55.845 56.400 0.138 0.000 0.843 29 E CB 1.962 31.777 29.700 0.191 0.000 1.062 29 E HN 0.178 nan 8.360 nan 0.000 0.401 30 V N 2.863 122.738 119.914 -0.066 0.000 2.483 30 V HA 0.140 4.260 4.120 -0.000 0.000 0.297 30 V C -0.110 175.878 176.094 -0.177 0.000 1.027 30 V CA -0.903 61.240 62.300 -0.262 0.000 0.855 30 V CB 1.921 33.264 31.823 -0.801 0.000 0.995 30 V HN 0.709 nan 8.190 nan 0.000 0.424 31 T N 6.279 120.751 114.554 -0.138 0.000 2.784 31 T HA 0.366 4.716 4.350 -0.000 0.000 0.291 31 T C -0.682 173.952 174.700 -0.110 0.000 0.942 31 T CA 0.723 62.716 62.100 -0.179 0.000 1.161 31 T CB -0.395 68.382 68.868 -0.151 0.000 0.885 31 T HN 0.504 nan 8.240 nan 0.000 0.534 32 F N 3.555 123.265 119.950 -0.399 0.000 2.605 32 F HA 0.375 4.902 4.527 -0.000 0.000 0.320 32 F C -1.123 174.503 175.800 -0.290 0.000 1.159 32 F CA -1.330 56.542 58.000 -0.213 0.000 0.999 32 F CB 1.044 40.072 39.000 0.047 0.000 1.258 32 F HN 0.490 nan 8.300 nan 0.000 0.464 33 Y N 4.429 124.346 120.300 -0.637 0.000 2.458 33 Y HA 0.428 4.978 4.550 -0.000 0.000 0.256 33 Y C 1.564 177.060 175.900 -0.672 0.000 1.159 33 Y CA 0.251 57.992 58.100 -0.598 0.000 1.261 33 Y CB 0.163 38.308 38.460 -0.526 0.000 1.119 33 Y HN 0.946 nan 8.280 nan 0.000 0.524 34 G N 0.634 108.612 108.800 -1.370 0.000 2.574 34 G HA2 0.036 3.996 3.960 -0.000 0.000 0.286 34 G HA3 0.036 3.996 3.960 -0.000 0.000 0.286 34 G C 0.589 175.310 174.900 -0.298 0.000 1.212 34 G CA 0.102 44.732 45.100 -0.784 0.000 0.979 34 G HN 1.274 nan 8.290 nan 0.000 0.557 35 G N -3.116 105.621 108.800 -0.105 0.000 2.698 35 G HA2 0.215 4.175 3.960 -0.000 0.000 0.225 35 G HA3 0.215 4.175 3.960 -0.000 0.000 0.225 35 G C 0.301 175.189 174.900 -0.021 0.000 1.345 35 G CA 0.917 45.989 45.100 -0.048 0.000 0.871 35 G HN 1.471 nan 8.290 nan 0.000 0.540 36 Q N -0.226 119.566 119.800 -0.014 0.000 2.319 36 Q HA 0.482 4.822 4.340 -0.000 0.000 0.202 36 Q C 1.546 177.548 176.000 0.003 0.000 0.896 36 Q CA 0.818 56.620 55.803 -0.001 0.000 0.942 36 Q CB 0.291 29.028 28.738 -0.003 0.000 1.083 36 Q HN 1.320 nan 8.270 nan 0.000 0.510 37 A N 2.310 125.132 122.820 0.003 0.000 2.540 37 A HA 0.148 4.468 4.320 -0.000 0.000 0.239 37 A C -1.344 176.258 177.584 0.030 0.000 1.061 37 A CA -0.761 51.285 52.037 0.015 0.000 0.758 37 A CB 0.140 19.151 19.000 0.018 0.000 0.991 37 A HN 0.013 nan 8.150 nan 0.000 0.502 38 P HA -0.181 nan 4.420 nan 0.000 0.216 38 P C 1.420 178.746 177.300 0.042 0.000 1.150 38 P CA 1.374 64.492 63.100 0.030 0.000 0.837 38 P CB 0.121 31.835 31.700 0.023 0.000 0.786 39 Q N -1.044 118.788 119.800 0.053 0.000 2.124 39 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 39 Q C 2.112 178.174 176.000 0.103 0.000 0.977 39 Q CA 1.658 57.503 55.803 0.071 0.000 0.850 39 Q CB -0.515 28.271 28.738 0.081 0.000 0.901 39 Q HN 0.183 nan 8.270 nan 0.000 0.429 40 A N 0.472 123.372 122.820 0.133 0.000 1.897 40 A HA -0.087 4.232 4.320 -0.000 0.000 0.215 40 A C 1.955 179.640 177.584 0.168 0.000 1.181 40 A CA 0.732 52.914 52.037 0.241 0.000 0.620 40 A CB -0.472 18.615 19.000 0.145 0.000 0.821 40 A HN 0.290 nan 8.150 nan 0.000 0.443 41 L N -0.447 120.826 121.223 0.082 0.000 2.275 41 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 41 L C 2.245 179.123 176.870 0.015 0.000 1.119 41 L CA 1.046 55.913 54.840 0.045 0.000 0.790 41 L CB -0.486 41.591 42.059 0.030 0.000 0.919 41 L HN 0.468 nan 8.230 nan 0.000 0.443 42 E N -0.514 119.693 120.200 0.011 0.000 2.208 42 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 42 E C 2.141 178.690 176.600 -0.086 0.000 0.988 42 E CA 0.799 57.196 56.400 -0.004 0.000 0.828 42 E CB 0.180 29.895 29.700 0.024 0.000 0.763 42 E HN 0.315 nan 8.360 nan 0.000 0.478 43 V N -0.326 119.453 119.914 -0.225 0.000 2.500 43 V HA -0.001 4.119 4.120 -0.000 0.000 0.243 43 V C 0.924 176.712 176.094 -0.511 0.000 1.039 43 V CA 0.657 62.526 62.300 -0.719 0.000 1.053 43 V CB 0.823 32.013 31.823 -1.056 0.000 0.695 43 V HN -0.028 nan 8.190 nan 0.000 0.463 44 S N -0.164 115.444 115.700 -0.154 0.000 2.774 44 S HA 0.439 4.909 4.470 -0.000 0.000 0.297 44 S C -2.195 172.409 174.600 0.006 0.000 1.143 44 S CA -1.133 57.042 58.200 -0.042 0.000 1.090 44 S CB 1.848 65.133 63.200 0.141 0.000 1.019 44 S HN 0.108 nan 8.310 nan 0.000 0.482 45 P HA 0.086 nan 4.420 nan 0.000 0.229 45 P C 0.885 178.186 177.300 0.002 0.000 1.160 45 P CA 0.436 63.533 63.100 -0.004 0.000 0.777 45 P CB 0.198 31.892 31.700 -0.009 0.000 0.814 46 R N -0.663 119.838 120.500 0.001 0.000 2.437 46 R HA 0.358 4.697 4.340 -0.000 0.000 0.257 46 R C 1.099 177.406 176.300 0.011 0.000 0.927 46 R CA 0.559 56.659 56.100 0.001 0.000 1.078 46 R CB -0.774 29.518 30.300 -0.013 0.000 1.161 46 R HN 0.114 nan 8.270 nan 0.000 0.529 47 G N 0.991 109.809 108.800 0.030 0.000 2.143 47 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.249 47 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.249 47 G C -0.401 174.524 174.900 0.041 0.000 0.981 47 G CA 0.254 45.377 45.100 0.038 0.000 0.665 47 G HN 0.165 nan 8.290 nan 0.000 0.528 48 K N -0.194 120.232 120.400 0.044 0.000 2.126 48 K HA 0.708 5.028 4.320 -0.000 0.000 0.257 48 K C 0.285 176.949 176.600 0.107 0.000 1.007 48 K CA -0.624 55.685 56.287 0.035 0.000 0.928 48 K CB 1.905 34.374 32.500 -0.051 0.000 1.013 48 K HN 0.149 nan 8.250 nan 0.000 0.473 49 V N 3.730 123.709 119.914 0.107 0.000 2.628 49 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 49 V C -2.019 174.136 176.094 0.101 0.000 1.045 49 V CA -1.641 60.766 62.300 0.178 0.000 0.905 49 V CB 2.158 34.115 31.823 0.224 0.000 0.997 49 V HN 0.740 nan 8.190 nan 0.000 0.436 50 P HA 0.601 nan 4.420 nan 0.000 0.304 50 P C -1.593 175.798 177.300 0.152 0.000 1.310 50 P CA -0.599 62.642 63.100 0.234 0.000 0.796 50 P CB 2.158 34.024 31.700 0.277 0.000 1.297 51 V N 0.372 120.379 119.914 0.154 0.000 2.638 51 V HA 0.278 4.398 4.120 -0.000 0.000 0.306 51 V C -0.140 175.996 176.094 0.070 0.000 1.052 51 V CA -0.772 61.528 62.300 -0.000 0.000 0.885 51 V CB 1.695 33.350 31.823 -0.280 0.000 0.999 51 V HN 0.390 nan 8.190 nan 0.000 0.424 52 L N 3.728 124.980 121.223 0.048 0.000 2.265 52 L HA 0.516 4.856 4.340 -0.000 0.000 0.288 52 L C 0.147 177.076 176.870 0.098 0.000 1.058 52 L CA 0.371 55.259 54.840 0.079 0.000 0.809 52 L CB 1.073 43.140 42.059 0.014 0.000 1.179 52 L HN 0.816 nan 8.230 nan 0.000 0.429 53 E N 3.292 123.593 120.200 0.169 0.000 2.146 53 E HA 0.381 4.731 4.350 -0.000 0.000 0.282 53 E C -0.691 175.905 176.600 -0.007 0.000 0.989 53 E CA -0.368 56.068 56.400 0.060 0.000 0.799 53 E CB 0.783 30.566 29.700 0.139 0.000 1.088 53 E HN 0.767 nan 8.360 nan 0.000 0.397 54 T N 0.277 114.768 114.554 -0.105 0.000 2.927 54 T HA 0.192 4.541 4.350 -0.000 0.000 0.286 54 T C 1.075 175.684 174.700 -0.151 0.000 1.040 54 T CA -0.407 61.657 62.100 -0.061 0.000 1.010 54 T CB 1.294 70.155 68.868 -0.012 0.000 1.177 54 T HN 0.582 nan 8.240 nan 0.000 0.546 55 E N -0.308 119.776 120.200 -0.192 0.000 2.333 55 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 55 E C 1.086 177.427 176.600 -0.431 0.000 1.007 55 E CA 1.135 57.339 56.400 -0.326 0.000 0.845 55 E CB -0.395 29.085 29.700 -0.368 0.000 0.766 55 E HN 0.721 nan 8.360 nan 0.000 0.507 56 H N 0.300 119.319 119.070 -0.085 0.000 2.575 56 H HA 0.341 4.897 4.556 -0.000 0.000 0.267 56 H C 1.083 176.313 175.328 -0.163 0.000 0.966 56 H CA 0.711 56.700 56.048 -0.098 0.000 1.165 56 H CB 1.112 30.839 29.762 -0.058 0.000 1.433 56 H HN 0.350 nan 8.280 nan 0.000 0.544 57 G N 0.450 109.144 108.800 -0.177 0.000 2.331 57 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.479 57 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.479 57 G C -1.442 173.251 174.900 -0.345 0.000 1.262 57 G CA -1.000 43.899 45.100 -0.334 0.000 1.029 57 G HN 0.030 nan 8.290 nan 0.000 0.487 58 F N 0.256 120.107 119.950 -0.165 0.000 2.384 58 F HA 0.757 5.284 4.527 -0.000 0.000 0.338 58 F C 0.939 176.620 175.800 -0.198 0.000 1.103 58 F CA -0.603 57.266 58.000 -0.219 0.000 1.157 58 F CB 1.463 40.304 39.000 -0.265 0.000 1.167 58 F HN 0.349 nan 8.300 nan 0.000 0.529 59 L N 2.832 124.051 121.223 -0.007 0.000 2.362 59 L HA 0.494 4.834 4.340 -0.000 0.000 0.275 59 L C -0.179 176.659 176.870 -0.052 0.000 0.998 59 L CA -0.585 54.207 54.840 -0.079 0.000 0.820 59 L CB 2.057 43.999 42.059 -0.194 0.000 1.270 59 L HN 0.760 nan 8.230 nan 0.000 0.415 60 S N 1.939 117.609 115.700 -0.050 0.000 2.747 60 S HA 0.689 5.159 4.470 -0.000 0.000 0.300 60 S C -0.938 173.632 174.600 -0.050 0.000 1.121 60 S CA -0.552 57.621 58.200 -0.046 0.000 0.995 60 S CB 1.938 65.111 63.200 -0.045 0.000 1.113 60 S HN 0.609 nan 8.310 nan 0.000 0.547 61 E N -0.285 119.877 120.200 -0.064 0.000 7.468 61 E HA -0.108 4.242 4.350 -0.000 0.000 0.282 61 E C 0.455 177.022 176.600 -0.055 0.000 0.816 61 E CA 0.598 56.942 56.400 -0.094 0.000 1.479 61 E CB -1.853 27.796 29.700 -0.084 0.000 0.915 61 E HN 0.815 nan 8.360 nan 0.000 0.264 62 T N 1.147 115.670 114.554 -0.051 0.000 2.649 62 T HA -0.283 4.067 4.350 -0.000 0.000 0.268 62 T C 1.919 176.641 174.700 0.037 0.000 1.036 62 T CA 2.529 64.653 62.100 0.040 0.000 1.157 62 T CB -0.161 68.824 68.868 0.195 0.000 0.861 62 T HN 0.640 nan 8.240 nan 0.000 0.445 63 S N 0.977 116.694 115.700 0.029 0.000 2.382 63 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 63 S C 2.168 176.777 174.600 0.014 0.000 1.027 63 S CA 1.218 59.433 58.200 0.024 0.000 0.991 63 S CB -0.901 62.306 63.200 0.012 0.000 0.823 63 S HN 0.336 nan 8.310 nan 0.000 0.469 64 V N 2.211 122.128 119.914 0.004 0.000 2.307 64 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 64 V C 2.466 178.584 176.094 0.041 0.000 1.045 64 V CA 1.728 64.035 62.300 0.012 0.000 1.024 64 V CB -0.773 31.042 31.823 -0.013 0.000 0.651 64 V HN 0.458 nan 8.190 nan 0.000 0.449 65 I N -0.336 120.249 120.570 0.025 0.000 2.163 65 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 65 I C 2.349 178.515 176.117 0.081 0.000 1.085 65 I CA 1.714 63.042 61.300 0.046 0.000 1.347 65 I CB -0.369 37.637 38.000 0.010 0.000 1.044 65 I HN 0.250 nan 8.210 nan 0.000 0.408 66 L N 0.040 121.287 121.223 0.040 0.000 2.017 66 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 66 L C 2.202 179.087 176.870 0.025 0.000 1.073 66 L CA 1.285 56.136 54.840 0.020 0.000 0.745 66 L CB -0.698 41.366 42.059 0.009 0.000 0.894 66 L HN 0.249 nan 8.230 nan 0.000 0.432 67 D N -0.885 119.537 120.400 0.036 0.000 2.117 67 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 67 D C 1.891 178.218 176.300 0.045 0.000 0.987 67 D CA 1.273 55.289 54.000 0.027 0.000 0.829 67 D CB -0.198 40.617 40.800 0.026 0.000 0.961 67 D HN 0.309 nan 8.370 nan 0.000 0.460 68 Y N 1.185 121.469 120.300 -0.028 0.000 2.181 68 Y HA -0.143 4.406 4.550 -0.000 0.000 0.288 68 Y C 2.182 178.067 175.900 -0.024 0.000 1.146 68 Y CA 1.239 59.324 58.100 -0.024 0.000 1.164 68 Y CB -0.316 38.134 38.460 -0.017 0.000 0.982 68 Y HN -0.087 nan 8.280 nan 0.000 0.515 69 I N -0.006 120.579 120.570 0.025 0.000 2.226 69 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 69 I C 2.284 178.328 176.117 -0.122 0.000 1.100 69 I CA 1.387 62.650 61.300 -0.063 0.000 1.374 69 I CB -0.382 37.613 38.000 -0.008 0.000 1.057 69 I HN 0.203 nan 8.210 nan 0.000 0.413 70 E N 0.383 120.531 120.200 -0.087 0.000 2.110 70 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 70 E C 2.029 178.563 176.600 -0.110 0.000 0.988 70 E CA 1.242 57.592 56.400 -0.084 0.000 0.804 70 E CB -0.242 29.423 29.700 -0.060 0.000 0.745 70 E HN 0.564 nan 8.360 nan 0.000 0.458 71 Q N -0.143 119.568 119.800 -0.148 0.000 2.137 71 Q HA -0.070 4.269 4.340 -0.000 0.000 0.198 71 Q C 1.634 177.512 176.000 -0.204 0.000 0.960 71 Q CA 1.730 57.437 55.803 -0.159 0.000 0.847 71 Q CB 0.229 28.876 28.738 -0.152 0.000 0.915 71 Q HN 0.337 nan 8.270 nan 0.000 0.448 72 T N -2.439 111.926 114.554 -0.316 0.000 3.001 72 T HA 0.206 4.556 4.350 -0.000 0.000 0.251 72 T C 0.516 175.103 174.700 -0.188 0.000 1.040 72 T CA -0.396 61.516 62.100 -0.312 0.000 0.985 72 T CB 0.509 69.028 68.868 -0.582 0.000 1.011 72 T HN -0.022 nan 8.240 nan 0.000 0.509 73 Q N 0.649 120.358 119.800 -0.153 0.000 2.351 73 Q HA 0.706 5.046 4.340 -0.000 0.000 0.273 73 Q C 0.248 176.208 176.000 -0.066 0.000 1.077 73 Q CA -0.668 55.082 55.803 -0.089 0.000 0.843 73 Q CB 1.784 30.478 28.738 -0.073 0.000 1.367 73 Q HN 0.364 nan 8.270 nan 0.000 0.449 74 G N -1.003 107.771 108.800 -0.043 0.000 2.531 74 G HA2 0.656 4.616 3.960 -0.000 0.000 0.281 74 G HA3 0.656 4.616 3.960 -0.000 0.000 0.281 74 G C -0.028 174.854 174.900 -0.030 0.000 1.382 74 G CA 0.026 45.106 45.100 -0.034 0.000 1.045 74 G HN 0.816 nan 8.290 nan 0.000 0.533 75 G N -1.356 107.430 108.800 -0.023 0.000 2.655 75 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.680 75 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.680 75 G C 0.009 174.894 174.900 -0.025 0.000 1.302 75 G CA -0.038 45.051 45.100 -0.019 0.000 0.872 75 G HN 0.722 nan 8.290 nan 0.000 0.540 76 K N 0.356 120.743 120.400 -0.022 0.000 2.511 76 K HA 0.363 4.682 4.320 -0.000 0.000 0.277 76 K C 1.008 177.583 176.600 -0.043 0.000 1.025 76 K CA 0.515 56.785 56.287 -0.029 0.000 1.112 76 K CB -0.039 32.446 32.500 -0.025 0.000 0.859 76 K HN 1.465 nan 8.250 nan 0.000 0.485 77 A N 5.175 127.968 122.820 -0.046 0.000 2.450 77 A HA 0.182 4.502 4.320 -0.000 0.000 0.255 77 A C 0.566 178.109 177.584 -0.068 0.000 1.096 77 A CA -0.222 51.783 52.037 -0.054 0.000 0.778 77 A CB 0.121 19.092 19.000 -0.048 0.000 1.031 77 A HN 0.863 nan 8.150 nan 0.000 0.494 78 L N 2.670 123.852 121.223 -0.070 0.000 2.872 78 L HA 0.326 4.666 4.340 -0.000 0.000 0.245 78 L C -0.621 176.202 176.870 -0.078 0.000 1.211 78 L CA 0.266 55.057 54.840 -0.082 0.000 1.013 78 L CB -0.611 41.404 42.059 -0.072 0.000 1.326 78 L HN 0.549 nan 8.230 nan 0.000 0.525 79 L N -0.213 120.969 121.223 -0.069 0.000 2.424 79 L HA 0.569 4.909 4.340 -0.000 0.000 0.258 79 L C -2.216 174.622 176.870 -0.054 0.000 0.995 79 L CA -1.744 53.059 54.840 -0.062 0.000 0.821 79 L CB 2.500 44.528 42.059 -0.052 0.000 1.383 79 L HN -0.148 nan 8.230 nan 0.000 0.410 80 P HA 0.149 nan 4.420 nan 0.000 0.274 80 P C -0.037 177.251 177.300 -0.019 0.000 1.260 80 P CA -0.396 62.687 63.100 -0.028 0.000 0.793 80 P CB 0.920 32.611 31.700 -0.015 0.000 1.048 81 A N -0.100 122.715 122.820 -0.009 0.000 2.021 81 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 81 A C 0.814 178.401 177.584 0.005 0.000 1.163 81 A CA 0.643 52.676 52.037 -0.006 0.000 0.676 81 A CB -0.739 18.258 19.000 -0.005 0.000 0.818 81 A HN 0.712 nan 8.150 nan 0.000 0.453 82 D N -0.903 119.509 120.400 0.020 0.000 2.210 82 D HA 0.275 4.915 4.640 -0.000 0.000 0.249 82 D C -2.482 173.849 176.300 0.052 0.000 1.062 82 D CA -1.665 52.361 54.000 0.042 0.000 0.891 82 D CB 1.211 42.050 40.800 0.065 0.000 1.186 82 D HN -0.077 nan 8.370 nan 0.000 0.432 83 P HA -0.055 nan 4.420 nan 0.000 0.219 83 P C 1.286 178.622 177.300 0.060 0.000 1.150 83 P CA 0.570 63.697 63.100 0.046 0.000 0.814 83 P CB -0.068 31.663 31.700 0.051 0.000 0.787 84 F N 0.833 120.779 119.950 -0.008 0.000 2.146 84 F HA -0.021 4.505 4.527 -0.000 0.000 0.298 84 F C 2.252 178.047 175.800 -0.008 0.000 1.096 84 F CA 1.946 59.943 58.000 -0.006 0.000 1.275 84 F CB -0.958 38.040 39.000 -0.004 0.000 1.008 84 F HN -0.131 nan 8.300 nan 0.000 0.480 85 G N -0.527 108.353 108.800 0.133 0.000 2.422 85 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 85 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 85 G C 1.465 176.320 174.900 -0.075 0.000 1.146 85 G CA 0.789 45.908 45.100 0.032 0.000 0.769 85 G HN 0.445 nan 8.290 nan 0.000 0.547 86 Q N 0.179 119.940 119.800 -0.065 0.000 2.084 86 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 86 Q C 3.006 178.931 176.000 -0.125 0.000 0.978 86 Q CA 1.340 57.096 55.803 -0.079 0.000 0.844 86 Q CB -0.268 28.439 28.738 -0.053 0.000 0.898 86 Q HN 0.481 nan 8.270 nan 0.000 0.426 87 A N 1.066 123.772 122.820 -0.190 0.000 1.930 87 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 87 A C 2.014 179.431 177.584 -0.278 0.000 1.175 87 A CA 1.624 53.520 52.037 -0.234 0.000 0.627 87 A CB -0.316 18.506 19.000 -0.297 0.000 0.815 87 A HN 0.096 nan 8.150 nan 0.000 0.443 88 K N -0.108 120.065 120.400 -0.379 0.000 2.097 88 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 88 K C 1.656 178.169 176.600 -0.144 0.000 1.049 88 K CA 1.639 57.759 56.287 -0.278 0.000 0.933 88 K CB -0.627 31.724 32.500 -0.249 0.000 0.717 88 K HN 0.185 nan 8.250 nan 0.000 0.442 89 V N 0.758 120.599 119.914 -0.122 0.000 2.343 89 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 89 V C 2.283 178.334 176.094 -0.072 0.000 1.051 89 V CA 2.111 64.359 62.300 -0.087 0.000 1.036 89 V CB -0.403 31.374 31.823 -0.077 0.000 0.654 89 V HN 0.316 nan 8.190 nan 0.000 0.451 90 R N -0.488 119.964 120.500 -0.080 0.000 2.115 90 R HA -0.113 4.227 4.340 -0.000 0.000 0.226 90 R C 2.384 178.654 176.300 -0.049 0.000 1.100 90 R CA 1.221 57.286 56.100 -0.058 0.000 0.980 90 R CB -0.235 30.029 30.300 -0.060 0.000 0.875 90 R HN 0.616 nan 8.270 nan 0.000 0.445 91 E N 1.107 121.268 120.200 -0.065 0.000 2.051 91 E HA -0.203 4.146 4.350 -0.000 0.000 0.192 91 E C 1.866 178.461 176.600 -0.008 0.000 0.991 91 E CA 1.098 57.475 56.400 -0.037 0.000 0.799 91 E CB 0.029 29.694 29.700 -0.058 0.000 0.748 91 E HN 0.257 nan 8.360 nan 0.000 0.449 92 L N 0.812 122.022 121.223 -0.022 0.000 2.046 92 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 92 L C 2.761 179.636 176.870 0.009 0.000 1.077 92 L CA 0.850 55.689 54.840 -0.002 0.000 0.747 92 L CB -0.368 41.667 42.059 -0.038 0.000 0.896 92 L HN 0.284 nan 8.230 nan 0.000 0.432 93 L N 0.121 121.341 121.223 -0.006 0.000 2.012 93 L HA -0.281 4.058 4.340 -0.000 0.000 0.210 93 L C 2.689 179.556 176.870 -0.006 0.000 1.073 93 L CA 1.671 56.514 54.840 0.006 0.000 0.748 93 L CB -0.181 41.880 42.059 0.003 0.000 0.891 93 L HN 0.175 nan 8.230 nan 0.000 0.431 94 K N 0.046 120.433 120.400 -0.022 0.000 2.057 94 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 94 K C 1.888 178.414 176.600 -0.123 0.000 1.049 94 K CA 1.896 58.147 56.287 -0.059 0.000 0.931 94 K CB -0.081 32.394 32.500 -0.042 0.000 0.714 94 K HN 0.445 nan 8.250 nan 0.000 0.440 95 E N 0.071 120.255 120.200 -0.026 0.000 2.106 95 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 95 E C 1.975 178.568 176.600 -0.012 0.000 0.984 95 E CA 1.425 57.861 56.400 0.060 0.000 0.806 95 E CB -0.083 29.749 29.700 0.221 0.000 0.750 95 E HN 0.348 nan 8.360 nan 0.000 0.458 96 I N 1.017 121.584 120.570 -0.006 0.000 2.202 96 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 96 I C 2.655 178.721 176.117 -0.085 0.000 1.091 96 I CA 1.171 62.453 61.300 -0.030 0.000 1.368 96 I CB -0.243 37.771 38.000 0.023 0.000 1.058 96 I HN 0.141 nan 8.210 nan 0.000 0.410 97 E N 1.508 121.662 120.200 -0.076 0.000 2.031 97 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 97 E C 2.335 178.850 176.600 -0.143 0.000 0.994 97 E CA 1.361 57.737 56.400 -0.041 0.000 0.800 97 E CB -0.019 29.697 29.700 0.026 0.000 0.752 97 E HN 0.436 nan 8.360 nan 0.000 0.447 98 L N -0.462 120.541 121.223 -0.368 0.000 2.179 98 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 98 L C 1.523 178.093 176.870 -0.501 0.000 1.096 98 L CA 0.723 55.234 54.840 -0.548 0.000 0.779 98 L CB -0.133 41.349 42.059 -0.962 0.000 0.922 98 L HN 0.261 nan 8.230 nan 0.000 0.443 99 Y N -1.749 118.529 120.300 -0.037 0.000 2.481 99 Y HA 0.278 4.828 4.550 -0.000 0.000 0.247 99 Y C 1.629 177.453 175.900 -0.126 0.000 1.151 99 Y CA -0.317 57.746 58.100 -0.062 0.000 1.238 99 Y CB 0.154 38.583 38.460 -0.051 0.000 1.179 99 Y HN 0.009 nan 8.280 nan 0.000 0.524 100 I N -1.825 118.694 120.570 -0.085 0.000 3.746 100 I HA 0.012 4.182 4.170 -0.000 0.000 0.262 100 I C 2.239 178.294 176.117 -0.104 0.000 1.153 100 I CA 0.178 61.362 61.300 -0.193 0.000 1.395 100 I CB 0.325 38.086 38.000 -0.399 0.000 1.589 100 I HN -0.148 nan 8.210 nan 0.000 0.441 101 E N 1.918 122.074 120.200 -0.074 0.000 2.017 101 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 101 E C 2.279 178.870 176.600 -0.015 0.000 0.997 101 E CA 1.696 58.087 56.400 -0.015 0.000 0.804 101 E CB -0.164 29.522 29.700 -0.024 0.000 0.757 101 E HN 0.346 nan 8.360 nan 0.000 0.448 102 L N 1.028 122.244 121.223 -0.011 0.000 2.012 102 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 102 L C -0.369 176.463 176.870 -0.063 0.000 1.073 102 L CA 1.590 56.415 54.840 -0.025 0.000 0.748 102 L CB -1.731 40.319 42.059 -0.016 0.000 0.891 102 L HN 0.197 nan 8.230 nan 0.000 0.431 103 P HA -0.116 nan 4.420 nan 0.000 0.219 103 P C 1.414 178.684 177.300 -0.050 0.000 1.150 103 P CA 1.671 64.755 63.100 -0.026 0.000 0.814 103 P CB 0.061 31.769 31.700 0.014 0.000 0.787 104 A N 0.874 123.665 122.820 -0.048 0.000 1.902 104 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 104 A C 2.524 179.901 177.584 -0.345 0.000 1.181 104 A CA 1.726 53.760 52.037 -0.006 0.000 0.623 104 A CB -1.375 17.731 19.000 0.176 0.000 0.818 104 A HN 0.063 nan 8.150 nan 0.000 0.443 105 R N 0.005 120.075 120.500 -0.717 0.000 2.127 105 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 105 R C 2.164 178.104 176.300 -0.600 0.000 1.134 105 R CA 2.131 57.420 56.100 -1.352 0.000 0.975 105 R CB -0.659 29.266 30.300 -0.624 0.000 0.865 105 R HN 0.662 nan 8.270 nan 0.000 0.447 106 T N -2.854 111.535 114.554 -0.275 0.000 2.977 106 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 106 T C 1.664 176.324 174.700 -0.066 0.000 1.105 106 T CA 1.251 63.282 62.100 -0.114 0.000 1.116 106 T CB -0.378 68.459 68.868 -0.052 0.000 0.878 106 T HN 0.350 nan 8.240 nan 0.000 0.509 107 C N 0.060 119.315 119.300 -0.075 0.000 3.183 107 C HA 0.428 4.888 4.460 -0.000 0.000 0.285 107 C C 1.730 176.767 174.990 0.078 0.000 1.313 107 C CA -1.189 57.834 59.018 0.008 0.000 1.711 107 C CB -1.497 26.258 27.740 0.026 0.000 2.135 107 C HN 0.449 nan 8.230 nan 0.000 0.651 108 Y N 2.069 122.371 120.300 0.003 0.000 2.165 108 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 108 Y C 2.650 178.558 175.900 0.013 0.000 1.155 108 Y CA 1.160 59.268 58.100 0.012 0.000 1.164 108 Y CB -1.420 37.204 38.460 0.275 0.000 0.978 108 Y HN 0.353 nan 8.280 nan 0.000 0.513 109 A N -0.084 122.865 122.820 0.215 0.000 1.917 109 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 109 A C 2.304 179.926 177.584 0.062 0.000 1.182 109 A CA 2.158 54.274 52.037 0.133 0.000 0.633 109 A CB -0.726 18.328 19.000 0.089 0.000 0.819 109 A HN 0.537 nan 8.150 nan 0.000 0.448 110 E N -0.106 120.105 120.200 0.018 0.000 2.051 110 E HA -0.124 4.225 4.350 -0.000 0.000 0.189 110 E C 2.246 178.793 176.600 -0.089 0.000 0.979 110 E CA 1.294 57.681 56.400 -0.022 0.000 0.803 110 E CB -0.092 29.595 29.700 -0.021 0.000 0.761 110 E HN 0.723 nan 8.360 nan 0.000 0.451 111 S N -0.633 114.927 115.700 -0.234 0.000 2.383 111 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 111 S C 1.520 175.843 174.600 -0.462 0.000 1.026 111 S CA 0.901 58.807 58.200 -0.490 0.000 0.981 111 S CB -0.267 62.404 63.200 -0.882 0.000 0.818 111 S HN 0.269 nan 8.310 nan 0.000 0.472 112 F N 0.302 120.305 119.950 0.087 0.000 2.592 112 F HA 0.435 4.962 4.527 -0.000 0.000 0.280 112 F C 1.409 177.247 175.800 0.063 0.000 1.083 112 F CA -1.392 56.646 58.000 0.063 0.000 1.365 112 F CB -0.554 38.472 39.000 0.043 0.000 1.100 112 F HN 0.097 nan 8.300 nan 0.000 0.633 113 F N -0.307 119.767 119.950 0.205 0.000 2.272 113 F HA 0.778 5.305 4.527 -0.000 0.000 0.316 113 F C 1.303 177.139 175.800 0.060 0.000 1.068 113 F CA -1.520 56.546 58.000 0.110 0.000 1.114 113 F CB -0.494 38.553 39.000 0.079 0.000 1.611 113 F HN -0.045 nan 8.300 nan 0.000 0.519 117 V N 1.671 121.589 119.914 0.007 0.000 2.713 117 V HA 0.810 4.930 4.120 -0.000 0.000 0.307 117 V C 0.287 176.386 176.094 0.008 0.000 1.052 117 V CA -0.814 61.491 62.300 0.009 0.000 0.967 117 V CB 1.394 33.224 31.823 0.011 0.000 1.019 117 V HN 0.958 nan 8.190 nan 0.000 0.459 118 E N 4.444 124.648 120.200 0.008 0.000 2.529 118 E HA 0.124 4.473 4.350 -0.000 0.000 0.259 118 E C -1.869 174.737 176.600 0.010 0.000 0.966 118 E CA -0.905 55.499 56.400 0.008 0.000 0.937 118 E CB 1.039 30.744 29.700 0.008 0.000 0.923 118 E HN 0.582 nan 8.360 nan 0.000 0.468 119 P HA -0.215 nan 4.420 nan 0.000 0.216 119 P C 1.290 178.599 177.300 0.015 0.000 1.153 119 P CA 1.058 64.165 63.100 0.012 0.000 0.858 119 P CB 0.081 31.787 31.700 0.009 0.000 0.789 120 L N -1.286 119.945 121.223 0.013 0.000 2.079 120 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 120 L C 2.247 179.128 176.870 0.019 0.000 1.081 120 L CA 1.588 56.437 54.840 0.015 0.000 0.752 120 L CB -0.531 41.536 42.059 0.013 0.000 0.896 120 L HN -0.029 nan 8.230 nan 0.000 0.433 121 I N -0.581 119.999 120.570 0.017 0.000 2.286 121 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 121 I C 2.478 178.610 176.117 0.025 0.000 1.104 121 I CA 1.141 62.452 61.300 0.018 0.000 1.397 121 I CB -0.196 37.811 38.000 0.012 0.000 1.072 121 I HN 0.182 nan 8.210 nan 0.000 0.417 122 K N 0.707 121.123 120.400 0.026 0.000 2.057 122 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 122 K C 2.012 178.641 176.600 0.047 0.000 1.050 122 K CA 1.432 57.741 56.287 0.037 0.000 0.935 122 K CB -0.117 32.400 32.500 0.029 0.000 0.715 122 K HN 0.309 nan 8.250 nan 0.000 0.439 123 E N 0.767 120.990 120.200 0.038 0.000 2.058 123 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 123 E C 1.960 178.590 176.600 0.050 0.000 0.997 123 E CA 1.423 57.848 56.400 0.041 0.000 0.801 123 E CB 0.034 29.752 29.700 0.030 0.000 0.746 123 E HN 0.044 nan 8.360 nan 0.000 0.450 124 K N 0.886 121.311 120.400 0.043 0.000 2.057 124 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 124 K C 1.837 178.471 176.600 0.057 0.000 1.050 124 K CA 1.331 57.644 56.287 0.044 0.000 0.935 124 K CB -0.359 32.162 32.500 0.034 0.000 0.715 124 K HN 0.101 nan 8.250 nan 0.000 0.439 125 A N 1.125 123.981 122.820 0.060 0.000 1.908 125 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 125 A C 2.272 179.930 177.584 0.123 0.000 1.181 125 A CA 1.848 53.930 52.037 0.076 0.000 0.627 125 A CB -0.652 18.389 19.000 0.068 0.000 0.818 125 A HN 0.407 nan 8.150 nan 0.000 0.445 126 R N -0.426 120.158 120.500 0.139 0.000 2.080 126 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 126 R C 2.366 178.772 176.300 0.178 0.000 1.137 126 R CA 1.574 57.793 56.100 0.199 0.000 0.943 126 R CB -0.466 29.921 30.300 0.145 0.000 0.846 126 R HN 0.445 nan 8.270 nan 0.000 0.431 127 A N 1.248 124.137 122.820 0.115 0.000 1.883 127 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 127 A C 1.727 179.363 177.584 0.086 0.000 1.186 127 A CA 1.969 54.061 52.037 0.092 0.000 0.624 127 A CB -0.592 18.445 19.000 0.061 0.000 0.822 127 A HN 0.403 nan 8.150 nan 0.000 0.444 128 D N -0.143 120.304 120.400 0.078 0.000 2.117 128 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 128 D C 1.937 178.274 176.300 0.061 0.000 0.987 128 D CA 1.008 55.048 54.000 0.067 0.000 0.829 128 D CB -0.303 40.539 40.800 0.069 0.000 0.961 128 D HN 0.447 nan 8.370 nan 0.000 0.460 129 L N 0.158 121.418 121.223 0.062 0.000 2.093 129 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 129 L C 2.523 179.430 176.870 0.062 0.000 1.085 129 L CA 0.445 55.266 54.840 -0.032 0.000 0.755 129 L CB -0.245 41.699 42.059 -0.192 0.000 0.904 129 L HN 0.022 nan 8.230 nan 0.000 0.435 130 L N -0.440 120.897 121.223 0.190 0.000 2.012 130 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 130 L C 2.844 179.805 176.870 0.152 0.000 1.073 130 L CA 1.414 56.399 54.840 0.242 0.000 0.748 130 L CB -0.727 41.464 42.059 0.221 0.000 0.891 130 L HN 0.269 nan 8.230 nan 0.000 0.431 131 A N 0.019 122.890 122.820 0.085 0.000 1.898 131 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 131 A C 2.402 179.997 177.584 0.017 0.000 1.181 131 A CA 1.620 53.674 52.037 0.029 0.000 0.620 131 A CB -1.240 17.751 19.000 -0.016 0.000 0.819 131 A HN 0.446 nan 8.150 nan 0.000 0.442 132 G N -1.344 107.470 108.800 0.024 0.000 2.418 132 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 132 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 132 G C 1.357 176.232 174.900 -0.042 0.000 1.158 132 G CA 1.060 46.162 45.100 0.003 0.000 0.771 132 G HN 0.407 nan 8.290 nan 0.000 0.545 133 F N 1.672 121.635 119.950 0.023 0.000 2.186 133 F HA 0.102 4.629 4.527 -0.000 0.000 0.299 133 F C 3.000 178.817 175.800 0.028 0.000 1.090 133 F CA 0.926 58.986 58.000 0.098 0.000 1.307 133 F CB -0.246 38.800 39.000 0.078 0.000 1.019 133 F HN 0.235 nan 8.300 nan 0.000 0.489 134 A N -0.611 122.293 122.820 0.139 0.000 1.933 134 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 134 A C 2.233 179.831 177.584 0.024 0.000 1.175 134 A CA 2.220 54.269 52.037 0.021 0.000 0.628 134 A CB -1.277 17.735 19.000 0.020 0.000 0.814 134 A HN 0.336 nan 8.150 nan 0.000 0.444 135 T N 0.152 114.734 114.554 0.046 0.000 2.684 135 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 135 T C 1.831 176.610 174.700 0.132 0.000 1.036 135 T CA 1.600 63.734 62.100 0.057 0.000 1.148 135 T CB -0.393 68.492 68.868 0.028 0.000 0.863 135 T HN 0.317 nan 8.240 nan 0.000 0.436 136 L N 1.380 122.725 121.223 0.203 0.000 2.083 136 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 136 L C 2.300 179.475 176.870 0.509 0.000 1.083 136 L CA 1.822 56.884 54.840 0.370 0.000 0.752 136 L CB -0.538 41.812 42.059 0.485 0.000 0.899 136 L HN 0.105 nan 8.230 nan 0.000 0.433 137 K N -0.183 120.377 120.400 0.267 0.000 2.057 137 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 137 K C 2.303 178.983 176.600 0.133 0.000 1.050 137 K CA 1.610 57.918 56.287 0.035 0.000 0.935 137 K CB -0.096 32.072 32.500 -0.554 0.000 0.715 137 K HN 0.525 nan 8.250 nan 0.000 0.439 138 R N -0.472 120.080 120.500 0.087 0.000 2.119 138 R HA -0.023 4.317 4.340 -0.000 0.000 0.222 138 R C 1.698 178.066 176.300 0.114 0.000 1.088 138 R CA 1.685 57.831 56.100 0.077 0.000 0.984 138 R CB -0.304 30.018 30.300 0.038 0.000 0.884 138 R HN 0.073 nan 8.270 nan 0.000 0.447 139 N N 0.412 119.195 118.700 0.139 0.000 2.388 139 N HA 0.077 4.817 4.740 -0.000 0.000 0.176 139 N C 0.153 175.733 175.510 0.116 0.000 1.062 139 N CA 0.577 53.696 53.050 0.115 0.000 0.895 139 N CB 0.525 39.067 38.487 0.093 0.000 1.018 139 N HN 0.345 nan 8.380 nan 0.000 0.456 140 G N -0.149 108.767 108.800 0.194 0.000 2.483 140 G HA2 0.183 4.143 3.960 -0.000 0.000 0.248 140 G HA3 0.183 4.143 3.960 -0.000 0.000 0.248 140 G C 0.571 175.533 174.900 0.104 0.000 1.248 140 G CA -0.313 44.812 45.100 0.043 0.000 0.838 140 G HN 0.166 nan 8.290 nan 0.000 0.566 141 R N 0.426 120.874 120.500 -0.087 0.000 2.090 141 R HA 0.187 4.527 4.340 -0.000 0.000 0.219 141 R C 0.492 176.871 176.300 0.131 0.000 1.100 141 R CA -0.291 55.830 56.100 0.034 0.000 0.991 141 R CB -0.566 29.726 30.300 -0.013 0.000 0.893 141 R HN 0.503 nan 8.270 nan 0.000 0.443 142 F N -0.201 119.739 119.950 -0.016 0.000 2.773 142 F HA -0.253 4.274 4.527 -0.000 0.000 0.251 142 F C 0.176 175.936 175.800 -0.067 0.000 1.020 142 F CA 0.545 58.499 58.000 -0.076 0.000 0.924 142 F CB -1.435 37.531 39.000 -0.058 0.000 0.919 142 F HN 0.146 nan 8.300 nan 0.000 0.846 143 A N 0.761 123.600 122.820 0.032 0.000 2.749 143 A HA 0.489 4.808 4.320 -0.000 0.000 0.299 143 A C -1.138 176.440 177.584 -0.011 0.000 1.105 143 A CA -0.213 51.841 52.037 0.028 0.000 0.987 143 A CB -0.089 18.937 19.000 0.044 0.000 1.180 143 A HN 0.223 nan 8.150 nan 0.000 0.528 144 P HA 0.079 nan 4.420 nan 0.000 0.252 144 P C -0.101 177.024 177.300 -0.292 0.000 1.218 144 P CA 0.296 63.262 63.100 -0.224 0.000 0.807 144 P CB 0.116 31.583 31.700 -0.389 0.000 1.072 145 Y N -0.374 119.861 120.300 -0.110 0.000 2.330 145 Y HA 0.006 4.556 4.550 -0.000 0.000 0.341 145 Y C 2.346 177.994 175.900 -0.421 0.000 1.278 145 Y CA -0.351 57.613 58.100 -0.227 0.000 1.453 145 Y CB -0.085 38.278 38.460 -0.162 0.000 1.342 145 Y HN -0.393 nan 8.280 nan 0.000 0.590 146 V N 0.798 120.459 119.914 -0.423 0.000 2.282 146 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 146 V C 1.864 177.659 176.094 -0.498 0.000 1.057 146 V CA 2.560 64.384 62.300 -0.794 0.000 1.032 146 V CB -1.099 30.396 31.823 -0.548 0.000 0.645 146 V HN 0.928 nan 8.190 nan 0.000 0.447 147 A N -1.974 120.705 122.820 -0.235 0.000 2.308 147 A HA 0.579 4.899 4.320 -0.000 0.000 0.217 147 A C 1.093 178.635 177.584 -0.070 0.000 1.216 147 A CA 1.097 53.051 52.037 -0.138 0.000 0.864 147 A CB 0.114 19.055 19.000 -0.098 0.000 0.902 147 A HN 0.812 nan 8.150 nan 0.000 0.499 148 G N -0.732 108.041 108.800 -0.044 0.000 2.480 148 G HA2 0.067 4.027 3.960 -0.000 0.000 0.109 148 G HA3 0.067 4.027 3.960 -0.000 0.000 0.109 148 G C -0.104 174.852 174.900 0.093 0.000 1.172 148 G CA 0.132 45.242 45.100 0.018 0.000 1.091 148 G HN 0.048 nan 8.290 nan 0.000 0.464 149 E N 0.286 120.548 120.200 0.103 0.000 2.460 149 E HA 0.182 4.532 4.350 -0.000 0.000 0.200 149 E C 0.030 176.773 176.600 0.238 0.000 1.011 149 E CA 0.240 56.739 56.400 0.166 0.000 0.912 149 E CB 0.473 30.226 29.700 0.088 0.000 0.953 149 E HN 0.258 nan 8.360 nan 0.000 0.494 150 Q N 0.757 120.588 119.800 0.052 0.000 2.345 150 Q HA 0.301 4.641 4.340 -0.000 0.000 0.268 150 Q C -0.457 175.139 176.000 -0.673 0.000 1.054 150 Q CA -0.996 54.665 55.803 -0.236 0.000 0.835 150 Q CB 2.163 30.808 28.738 -0.154 0.000 1.339 150 Q HN 0.073 nan 8.270 nan 0.000 0.447 151 L N 2.010 122.536 121.223 -1.163 0.000 2.499 151 L HA 0.192 4.532 4.340 -0.000 0.000 0.273 151 L C -0.053 176.584 176.870 -0.389 0.000 1.195 151 L CA 0.898 55.177 54.840 -0.936 0.000 0.882 151 L CB 0.294 41.951 42.059 -0.670 0.000 1.133 151 L HN 0.833 nan 8.230 nan 0.000 0.483 152 T N 1.326 115.732 114.554 -0.247 0.000 2.804 152 T HA 0.383 4.733 4.350 -0.000 0.000 0.290 152 T C 1.213 175.861 174.700 -0.088 0.000 1.099 152 T CA -0.713 61.302 62.100 -0.142 0.000 1.011 152 T CB 0.447 69.246 68.868 -0.114 0.000 1.291 152 T HN 0.521 nan 8.240 nan 0.000 0.523 153 L N 0.517 121.704 121.223 -0.060 0.000 2.137 153 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 153 L C 3.164 180.030 176.870 -0.007 0.000 1.085 153 L CA 1.899 56.722 54.840 -0.027 0.000 0.760 153 L CB -1.044 41.001 42.059 -0.023 0.000 0.893 153 L HN 0.925 nan 8.230 nan 0.000 0.434 154 A N -0.446 122.359 122.820 -0.025 0.000 2.015 154 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 154 A C 1.911 179.514 177.584 0.031 0.000 1.163 154 A CA 1.643 53.676 52.037 -0.007 0.000 0.646 154 A CB -0.370 18.601 19.000 -0.048 0.000 0.806 154 A HN 0.413 nan 8.150 nan 0.000 0.448 155 D N -0.105 120.300 120.400 0.008 0.000 2.224 155 D HA 0.028 4.668 4.640 -0.000 0.000 0.205 155 D C 0.969 177.336 176.300 0.113 0.000 0.965 155 D CA 0.343 54.380 54.000 0.062 0.000 0.852 155 D CB -0.103 40.723 40.800 0.044 0.000 0.947 155 D HN 0.417 nan 8.370 nan 0.000 0.494 159 C N 0.913 120.214 119.300 0.003 0.000 2.448 159 C HA 0.186 4.646 4.460 -0.000 0.000 0.280 159 C C 2.015 176.716 174.990 -0.482 0.000 1.398 159 C CA 0.611 59.466 59.018 -0.271 0.000 1.774 159 C CB -1.910 25.664 27.740 -0.278 0.000 1.888 159 C HN 0.413 nan 8.230 nan 0.000 0.519 160 F N 1.541 121.434 119.950 -0.095 0.000 2.695 160 F HA 0.270 4.797 4.527 -0.000 0.000 0.303 160 F C 2.338 178.033 175.800 -0.176 0.000 1.091 160 F CA 0.402 58.320 58.000 -0.137 0.000 1.300 160 F CB -0.171 38.745 39.000 -0.139 0.000 1.071 160 F HN 0.168 nan 8.300 nan 0.000 0.578 161 S N -0.933 114.731 115.700 -0.060 0.000 2.591 161 S HA 0.029 4.499 4.470 -0.000 0.000 0.235 161 S C 2.077 176.623 174.600 -0.090 0.000 1.074 161 S CA 0.342 58.496 58.200 -0.077 0.000 0.925 161 S CB -0.128 63.007 63.200 -0.109 0.000 0.818 161 S HN 0.058 nan 8.310 nan 0.000 0.535 162 V N 4.415 124.167 119.914 -0.270 0.000 2.515 162 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 162 V C 2.413 178.475 176.094 -0.054 0.000 1.058 162 V CA 1.898 64.066 62.300 -0.219 0.000 1.064 162 V CB -0.839 30.575 31.823 -0.682 0.000 0.675 162 V HN 0.595 nan 8.190 nan 0.000 0.461 163 D N 0.857 121.190 120.400 -0.113 0.000 2.092 163 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 163 D C 1.991 178.345 176.300 0.091 0.000 0.994 163 D CA 1.655 55.646 54.000 -0.016 0.000 0.828 163 D CB -0.655 40.119 40.800 -0.043 0.000 0.963 163 D HN 0.426 nan 8.370 nan 0.000 0.450 164 L N 0.240 121.527 121.223 0.106 0.000 2.141 164 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 164 L C 2.847 179.941 176.870 0.374 0.000 1.094 164 L CA 1.002 55.989 54.840 0.246 0.000 0.763 164 L CB -0.522 41.620 42.059 0.138 0.000 0.908 164 L HN 0.092 nan 8.230 nan 0.000 0.437 165 A N 0.275 123.282 122.820 0.312 0.000 1.929 165 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 165 A C 2.046 179.893 177.584 0.439 0.000 1.176 165 A CA 1.853 54.110 52.037 0.366 0.000 0.628 165 A CB -0.581 18.604 19.000 0.309 0.000 0.816 165 A HN 0.392 nan 8.150 nan 0.000 0.444 166 N N 0.153 119.075 118.700 0.370 0.000 2.244 166 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 166 N C 1.716 177.358 175.510 0.221 0.000 1.016 166 N CA 1.449 54.687 53.050 0.314 0.000 0.866 166 N CB -0.293 38.300 38.487 0.176 0.000 0.980 166 N HN 0.374 nan 8.380 nan 0.000 0.430 167 A N -0.173 122.785 122.820 0.230 0.000 1.902 167 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 167 A C 2.353 180.017 177.584 0.133 0.000 1.181 167 A CA 1.517 53.679 52.037 0.210 0.000 0.623 167 A CB -0.899 18.325 19.000 0.373 0.000 0.818 167 A HN 0.148 nan 8.150 nan 0.000 0.443 168 V N -0.033 119.983 119.914 0.169 0.000 2.343 168 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 168 V C 2.821 179.003 176.094 0.147 0.000 1.051 168 V CA 1.940 64.305 62.300 0.107 0.000 1.036 168 V CB -1.491 30.454 31.823 0.203 0.000 0.654 168 V HN 0.625 nan 8.190 nan 0.000 0.451 169 G N -0.164 108.794 108.800 0.262 0.000 2.459 169 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 169 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 169 G C 1.676 176.519 174.900 -0.095 0.000 1.183 169 G CA 1.012 46.146 45.100 0.057 0.000 0.776 169 G HN 0.475 nan 8.290 nan 0.000 0.552 170 K N 0.056 120.427 120.400 -0.048 0.000 2.062 170 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 170 K C 2.609 179.189 176.600 -0.033 0.000 1.051 170 K CA 1.171 57.424 56.287 -0.058 0.000 0.941 170 K CB -0.081 32.403 32.500 -0.026 0.000 0.719 170 K HN 0.104 nan 8.250 nan 0.000 0.440 171 K N 0.164 120.557 120.400 -0.012 0.000 2.116 171 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 171 K C 1.827 178.412 176.600 -0.026 0.000 1.052 171 K CA 0.761 57.037 56.287 -0.018 0.000 0.952 171 K CB 0.345 32.828 32.500 -0.028 0.000 0.729 171 K HN -0.089 nan 8.250 nan 0.000 0.446 172 V N -0.425 119.476 119.914 -0.022 0.000 3.307 172 V HA 0.101 4.221 4.120 -0.000 0.000 0.244 172 V C 1.223 177.315 176.094 -0.004 0.000 1.196 172 V CA 0.594 62.885 62.300 -0.014 0.000 1.132 172 V CB 0.209 32.025 31.823 -0.012 0.000 0.875 172 V HN 0.125 nan 8.190 nan 0.000 0.468 173 L N -0.098 121.121 121.223 -0.006 0.000 2.766 173 L HA 0.365 4.705 4.340 -0.000 0.000 0.242 173 L C 0.336 177.167 176.870 -0.065 0.000 1.136 173 L CA -0.075 54.759 54.840 -0.011 0.000 0.933 173 L CB 0.028 42.112 42.059 0.041 0.000 1.241 173 L HN 0.304 nan 8.230 nan 0.000 0.522 174 N N 1.539 120.192 118.700 -0.079 0.000 2.716 174 N HA -0.185 4.554 4.740 -0.000 0.000 0.250 174 N C -0.602 174.810 175.510 -0.163 0.000 1.033 174 N CA 0.896 53.887 53.050 -0.098 0.000 0.727 174 N CB -0.960 37.488 38.487 -0.065 0.000 0.950 174 N HN 0.202 nan 8.380 nan 0.000 0.541 175 I N -0.014 120.389 120.570 -0.278 0.000 2.619 175 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 175 I C -0.063 175.728 176.117 -0.543 0.000 1.100 175 I CA -0.630 60.400 61.300 -0.450 0.000 1.043 175 I CB 2.213 39.784 38.000 -0.716 0.000 1.239 175 I HN -0.136 nan 8.210 nan 0.000 0.420 176 D N 5.462 125.622 120.400 -0.399 0.000 2.467 176 D HA 0.253 4.893 4.640 -0.000 0.000 0.220 176 D C 0.748 176.852 176.300 -0.327 0.000 1.103 176 D CA -0.368 53.449 54.000 -0.304 0.000 0.886 176 D CB 0.495 41.204 40.800 -0.150 0.000 1.025 176 D HN 0.213 nan 8.370 nan 0.000 0.514 177 F N 1.959 121.762 119.950 -0.246 0.000 2.269 177 F HA -0.064 4.463 4.527 -0.000 0.000 0.301 177 F C 2.087 177.691 175.800 -0.326 0.000 1.082 177 F CA 0.629 58.347 58.000 -0.470 0.000 1.360 177 F CB -0.156 38.125 39.000 -1.198 0.000 1.041 177 F HN 0.388 nan 8.300 nan 0.000 0.512 178 L N -1.044 120.152 121.223 -0.044 0.000 2.529 178 L HA 0.134 4.473 4.340 -0.000 0.000 0.223 178 L C 2.498 179.394 176.870 0.043 0.000 1.113 178 L CA 0.438 55.297 54.840 0.031 0.000 0.861 178 L CB -0.729 41.336 42.059 0.010 0.000 1.012 178 L HN 0.098 nan 8.230 nan 0.000 0.461 179 A N 1.133 123.951 122.820 -0.002 0.000 1.948 179 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 179 A C 1.509 179.105 177.584 0.019 0.000 1.177 179 A CA 2.174 54.207 52.037 -0.007 0.000 0.636 179 A CB -0.384 18.591 19.000 -0.042 0.000 0.815 179 A HN 0.585 nan 8.150 nan 0.000 0.449 180 D N -3.456 116.969 120.400 0.040 0.000 2.593 180 D HA 0.193 4.833 4.640 -0.000 0.000 0.241 180 D C -0.378 175.988 176.300 0.110 0.000 1.257 180 D CA -0.443 53.583 54.000 0.044 0.000 0.828 180 D CB -0.110 40.692 40.800 0.004 0.000 1.049 180 D HN 0.141 nan 8.370 nan 0.000 0.490 181 F N 2.049 121.977 119.950 -0.038 0.000 2.584 181 F HA 0.360 4.887 4.527 -0.000 0.000 0.328 181 F C -2.044 173.707 175.800 -0.083 0.000 1.407 181 F CA -2.803 55.168 58.000 -0.050 0.000 1.145 181 F CB 1.483 40.482 39.000 -0.003 0.000 1.440 181 F HN -0.218 nan 8.300 nan 0.000 0.580 182 P HA -0.193 nan 4.420 nan 0.000 0.218 182 P C 0.964 178.220 177.300 -0.074 0.000 1.149 182 P CA 1.280 64.396 63.100 0.026 0.000 0.817 182 P CB 0.475 32.191 31.700 0.026 0.000 0.785 183 Q N 0.622 120.348 119.800 -0.123 0.000 2.061 183 Q HA -0.117 4.222 4.340 -0.000 0.000 0.204 183 Q C 2.482 178.095 176.000 -0.644 0.000 0.984 183 Q CA 2.402 57.979 55.803 -0.376 0.000 0.846 183 Q CB -1.414 26.957 28.738 -0.612 0.000 0.902 183 Q HN 0.260 nan 8.270 nan 0.000 0.421 184 A N 0.492 122.732 122.820 -0.967 0.000 1.929 184 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 184 A C 1.989 179.504 177.584 -0.114 0.000 1.176 184 A CA 1.378 53.012 52.037 -0.672 0.000 0.628 184 A CB -0.396 17.882 19.000 -1.204 0.000 0.816 184 A HN 0.259 nan 8.150 nan 0.000 0.444 185 K N -0.075 120.236 120.400 -0.148 0.000 2.026 185 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 185 K C 2.150 178.742 176.600 -0.013 0.000 1.048 185 K CA 1.276 57.542 56.287 -0.035 0.000 0.929 185 K CB -0.326 32.159 32.500 -0.025 0.000 0.713 185 K HN 0.350 nan 8.250 nan 0.000 0.439 186 A N 1.255 124.046 122.820 -0.049 0.000 1.902 186 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 186 A C 2.036 179.599 177.584 -0.035 0.000 1.181 186 A CA 1.330 53.341 52.037 -0.043 0.000 0.623 186 A CB -0.630 18.334 19.000 -0.060 0.000 0.818 186 A HN 0.389 nan 8.150 nan 0.000 0.443 187 L N -0.886 120.316 121.223 -0.035 0.000 2.046 187 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 187 L C 2.207 179.141 176.870 0.107 0.000 1.077 187 L CA 1.815 56.629 54.840 -0.044 0.000 0.747 187 L CB -0.669 41.291 42.059 -0.164 0.000 0.896 187 L HN 0.328 nan 8.230 nan 0.000 0.432 188 L N -0.592 120.779 121.223 0.246 0.000 2.046 188 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 188 L C 2.575 179.489 176.870 0.074 0.000 1.077 188 L CA 1.760 56.734 54.840 0.224 0.000 0.747 188 L CB -0.891 41.250 42.059 0.137 0.000 0.896 188 L HN 0.465 nan 8.230 nan 0.000 0.432 189 Q N -0.337 119.486 119.800 0.039 0.000 2.084 189 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 189 Q C 1.219 177.222 176.000 0.004 0.000 0.978 189 Q CA 0.879 56.689 55.803 0.012 0.000 0.844 189 Q CB -0.445 28.293 28.738 0.001 0.000 0.898 189 Q HN 0.381 nan 8.270 nan 0.000 0.426 193 E N 1.303 121.509 120.200 0.011 0.000 2.479 193 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 193 E C 0.633 177.240 176.600 0.011 0.000 1.049 193 E CA -0.370 56.036 56.400 0.010 0.000 0.870 193 E CB 0.104 29.808 29.700 0.007 0.000 0.944 193 E HN 0.448 nan 8.360 nan 0.000 0.492 194 N N 2.728 121.443 118.700 0.024 0.000 2.458 194 N HA -0.033 4.707 4.740 -0.000 0.000 0.258 194 N C -1.519 173.982 175.510 -0.014 0.000 1.219 194 N CA -0.833 52.235 53.050 0.030 0.000 0.902 194 N CB 1.314 39.844 38.487 0.072 0.000 1.076 194 N HN -0.141 nan 8.380 nan 0.000 0.455 195 P HA -0.075 nan 4.420 nan 0.000 0.225 195 P C 0.033 177.173 177.300 -0.267 0.000 1.148 195 P CA 1.258 64.234 63.100 -0.208 0.000 0.779 195 P CB 0.082 31.600 31.700 -0.304 0.000 0.780 199 R N 1.072 121.624 120.500 0.088 0.000 2.083 199 R HA 0.044 4.383 4.340 -0.000 0.000 0.237 199 R C 1.915 178.273 176.300 0.097 0.000 1.137 199 R CA 1.933 58.088 56.100 0.093 0.000 0.951 199 R CB -1.123 29.249 30.300 0.119 0.000 0.851 199 R HN 0.300 nan 8.270 nan 0.000 0.434 200 I N 0.223 120.866 120.570 0.120 0.000 2.163 200 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 200 I C 2.080 178.246 176.117 0.082 0.000 1.085 200 I CA 1.424 62.788 61.300 0.107 0.000 1.347 200 I CB -0.245 37.849 38.000 0.157 0.000 1.044 200 I HN 0.184 nan 8.210 nan 0.000 0.408 201 L N 0.026 121.302 121.223 0.089 0.000 2.109 201 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 201 L C 2.797 179.696 176.870 0.047 0.000 1.086 201 L CA 1.046 55.925 54.840 0.064 0.000 0.760 201 L CB -0.722 41.376 42.059 0.065 0.000 0.910 201 L HN 0.226 nan 8.230 nan 0.000 0.437 202 A N 0.021 122.871 122.820 0.051 0.000 1.898 202 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 202 A C 1.885 179.496 177.584 0.045 0.000 1.181 202 A CA 1.804 53.867 52.037 0.043 0.000 0.620 202 A CB -0.431 18.594 19.000 0.042 0.000 0.819 202 A HN 0.311 nan 8.150 nan 0.000 0.442 203 D N -0.358 120.074 120.400 0.052 0.000 2.117 203 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 203 D C 1.878 178.206 176.300 0.047 0.000 0.987 203 D CA 1.571 55.604 54.000 0.056 0.000 0.829 203 D CB -0.260 40.587 40.800 0.078 0.000 0.961 203 D HN 0.599 nan 8.370 nan 0.000 0.460 204 K N 0.911 121.330 120.400 0.032 0.000 2.032 204 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 204 K C 1.990 178.609 176.600 0.031 0.000 1.048 204 K CA 1.519 57.812 56.287 0.009 0.000 0.927 204 K CB -0.013 32.473 32.500 -0.024 0.000 0.712 204 K HN -0.016 nan 8.250 nan 0.000 0.441 205 E N 0.908 121.127 120.200 0.032 0.000 2.049 205 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 205 E C 1.731 178.361 176.600 0.050 0.000 1.007 205 E CA 1.814 58.237 56.400 0.038 0.000 0.809 205 E CB -0.338 29.382 29.700 0.033 0.000 0.749 205 E HN 0.417 nan 8.360 nan 0.000 0.450 206 A N 0.847 123.696 122.820 0.049 0.000 2.019 206 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 206 A C 1.745 179.371 177.584 0.070 0.000 1.164 206 A CA 1.103 53.172 52.037 0.052 0.000 0.644 206 A CB -0.158 18.869 19.000 0.046 0.000 0.805 206 A HN 0.302 nan 8.150 nan 0.000 0.449 210 A N 0.076 122.945 122.820 0.082 0.000 1.930 210 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 210 A C 1.106 178.698 177.584 0.013 0.000 1.175 210 A CA 0.764 52.838 52.037 0.062 0.000 0.627 210 A CB -0.769 18.309 19.000 0.131 0.000 0.815 210 A HN 0.238 nan 8.150 nan 0.000 0.443 216 R N 0.998 121.369 120.500 -0.215 0.000 2.062 216 R HA 0.127 4.467 4.340 -0.000 0.000 0.229 216 R C 1.219 177.444 176.300 -0.125 0.000 1.128 216 R CA 1.080 57.094 56.100 -0.144 0.000 0.960 216 R CB -0.009 30.218 30.300 -0.120 0.000 0.855 216 R HN 0.164 nan 8.270 nan 0.000 0.432 217 S N 0.000 115.616 115.700 -0.140 0.000 2.498 217 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 217 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 217 S CB 0.000 63.129 63.200 -0.119 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517