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 1q74_1_B DATA FIRST_RESID 2 DATA SEQUENCE SETPRLLFVH AHPDDESLSN GATIAHYTSR GAQVHVVTCT LGEEGEVIGD DATA SEQUENCE RWAQLTADHA DQLGGYRIGE LTAALRALGV SAPIYLGGAG RWRDSXXXXX DATA SEQUENCE XXRSQRRFVD ADPRQTVGAL VAIIRELRPH VVVTYDPNGG YGHPDHVHTH DATA SEQUENCE TVTTAAVAAA GVXXXXADHP GDPWTVPKFY WTVLGLSALI SGARALVPDD DATA SEQUENCE LRPEWXXXXX XXXXFGYSDD GIDAVVEADE QARAAKVAAL AAHATQVVVG DATA SEQUENCE PTGRAAALSN NLALPILADE HYVLAGGSAG ARDERGWETD LLAGLGF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.754 174.600 0.256 0.000 1.055 2 S CA 0.000 58.349 58.200 0.248 0.000 1.107 2 S CB 0.000 63.296 63.200 0.159 0.000 0.593 3 E N 1.160 121.474 120.200 0.190 0.000 2.170 3 E HA 0.086 4.437 4.350 0.000 0.000 0.191 3 E C 0.406 177.185 176.600 0.299 0.000 0.981 3 E CA 1.286 57.800 56.400 0.190 0.000 0.830 3 E CB -0.182 29.579 29.700 0.103 0.000 0.775 3 E HN 0.782 nan 8.360 nan 0.000 0.470 4 T N 1.245 115.937 114.554 0.229 0.000 2.806 4 T HA 0.318 4.668 4.350 0.000 0.000 0.290 4 T C -2.620 172.158 174.700 0.130 0.000 0.966 4 T CA -2.375 59.811 62.100 0.143 0.000 1.060 4 T CB 1.443 70.351 68.868 0.066 0.000 0.927 4 T HN -0.235 nan 8.240 nan 0.000 0.485 5 P HA 0.317 nan 4.420 nan 0.000 0.271 5 P C -0.530 176.747 177.300 -0.038 0.000 1.218 5 P CA -0.516 62.324 63.100 -0.433 0.000 0.780 5 P CB 0.532 31.656 31.700 -0.960 0.000 0.901 6 R N 1.977 122.584 120.500 0.179 0.000 2.513 6 R HA 0.646 4.986 4.340 0.000 0.000 0.301 6 R C -0.960 175.318 176.300 -0.036 0.000 0.968 6 R CA -0.795 55.305 56.100 -0.001 0.000 0.872 6 R CB 1.155 31.370 30.300 -0.141 0.000 1.177 6 R HN 0.361 nan 8.270 nan 0.000 0.444 7 L N 3.100 124.290 121.223 -0.054 0.000 2.401 7 L HA 0.570 4.910 4.340 0.000 0.000 0.266 7 L C -1.289 175.578 176.870 -0.006 0.000 0.991 7 L CA -0.795 53.990 54.840 -0.091 0.000 0.818 7 L CB 2.004 43.976 42.059 -0.145 0.000 1.321 7 L HN 0.391 nan 8.230 nan 0.000 0.413 8 L N 2.260 123.414 121.223 -0.115 0.000 2.409 8 L HA 0.702 5.042 4.340 0.000 0.000 0.272 8 L C -1.718 175.033 176.870 -0.199 0.000 0.980 8 L CA -0.013 54.818 54.840 -0.016 0.000 0.826 8 L CB 1.388 43.429 42.059 -0.029 0.000 1.268 8 L HN 0.296 nan 8.230 nan 0.000 0.407 9 F N 4.640 124.600 119.950 0.016 0.000 2.467 9 F HA 0.657 5.184 4.527 0.000 0.000 0.336 9 F C -0.207 175.552 175.800 -0.069 0.000 1.123 9 F CA -0.763 57.229 58.000 -0.014 0.000 0.964 9 F CB 2.128 41.183 39.000 0.092 0.000 1.136 9 F HN 0.105 nan 8.300 nan 0.000 0.447 10 V N 4.264 124.107 119.914 -0.118 0.000 2.378 10 V HA 0.420 4.540 4.120 0.000 0.000 0.288 10 V C -0.397 175.460 176.094 -0.395 0.000 1.016 10 V CA -0.630 61.586 62.300 -0.141 0.000 0.840 10 V CB 1.012 32.777 31.823 -0.096 0.000 0.994 10 V HN 0.687 nan 8.190 nan 0.000 0.431 11 H N 2.239 121.283 119.070 -0.043 0.000 2.834 11 H HA 0.626 5.182 4.556 0.000 0.000 0.369 11 H C 0.690 176.067 175.328 0.082 0.000 1.174 11 H CA -0.004 56.037 56.048 -0.012 0.000 1.165 11 H CB 2.634 32.411 29.762 0.026 0.000 1.820 11 H HN 0.565 nan 8.280 nan 0.000 0.558 12 A N 1.480 124.495 122.820 0.325 0.000 1.903 12 A HA 0.027 4.347 4.320 0.000 0.000 0.213 12 A C -0.036 177.451 177.584 -0.161 0.000 1.185 12 A CA 1.056 53.136 52.037 0.072 0.000 0.628 12 A CB -0.104 18.990 19.000 0.157 0.000 0.830 12 A HN 0.704 nan 8.150 nan 0.000 0.446 13 H N -2.053 117.123 119.070 0.175 0.000 2.865 13 H HA 0.488 5.044 4.556 0.000 0.000 0.372 13 H C -2.965 172.398 175.328 0.059 0.000 1.173 13 H CA -2.289 53.830 56.048 0.118 0.000 1.147 13 H CB 1.025 30.832 29.762 0.074 0.000 1.805 13 H HN -0.041 nan 8.280 nan 0.000 0.553 14 P HA 0.097 nan 4.420 nan 0.000 0.270 14 P C -0.238 176.917 177.300 -0.241 0.000 1.242 14 P CA 0.490 63.652 63.100 0.104 0.000 0.768 14 P CB 0.550 32.399 31.700 0.248 0.000 0.820 15 D N 1.180 121.242 120.400 -0.563 0.000 2.473 15 D HA -0.155 4.485 4.640 0.000 0.000 0.219 15 D C 0.507 176.595 176.300 -0.353 0.000 0.688 15 D CA 0.230 53.694 54.000 -0.893 0.000 0.941 15 D CB -2.134 38.236 40.800 -0.716 0.000 1.496 15 D HN 0.206 nan 8.370 nan 0.000 0.682 16 D N 1.166 121.439 120.400 -0.210 0.000 2.144 16 D HA -0.147 4.493 4.640 0.000 0.000 0.199 16 D C 2.032 177.969 176.300 -0.606 0.000 0.984 16 D CA 1.954 55.831 54.000 -0.206 0.000 0.834 16 D CB -0.055 40.778 40.800 0.055 0.000 0.955 16 D HN 0.720 nan 8.370 nan 0.000 0.465 17 E N 1.200 120.954 120.200 -0.742 0.000 2.110 17 E HA -0.126 4.224 4.350 0.000 0.000 0.193 17 E C 1.852 178.265 176.600 -0.311 0.000 0.988 17 E CA 1.052 57.028 56.400 -0.705 0.000 0.804 17 E CB -0.504 29.019 29.700 -0.296 0.000 0.745 17 E HN 0.032 nan 8.360 nan 0.000 0.458 18 S N 0.920 116.508 115.700 -0.186 0.000 2.362 18 S HA 0.100 4.570 4.470 0.000 0.000 0.221 18 S C 2.191 176.753 174.600 -0.063 0.000 1.032 18 S CA 0.752 58.908 58.200 -0.073 0.000 0.973 18 S CB -0.230 62.994 63.200 0.040 0.000 0.849 18 S HN 0.175 nan 8.310 nan 0.000 0.465 19 L N 0.952 122.127 121.223 -0.079 0.000 2.046 19 L HA -0.087 4.253 4.340 0.000 0.000 0.208 19 L C 2.494 179.365 176.870 0.001 0.000 1.077 19 L CA 1.060 55.884 54.840 -0.028 0.000 0.747 19 L CB -0.423 41.625 42.059 -0.018 0.000 0.896 19 L HN 0.251 nan 8.230 nan 0.000 0.432 20 S N -0.553 115.147 115.700 -0.000 0.000 2.371 20 S HA -0.027 4.443 4.470 0.000 0.000 0.221 20 S C 1.178 175.810 174.600 0.055 0.000 1.036 20 S CA 1.088 59.329 58.200 0.069 0.000 0.965 20 S CB -0.079 63.253 63.200 0.220 0.000 0.845 20 S HN 0.485 nan 8.310 nan 0.000 0.475 21 N N 0.037 118.750 118.700 0.021 0.000 2.194 21 N HA 0.235 4.975 4.740 0.000 0.000 0.231 21 N C 1.311 176.760 175.510 -0.101 0.000 1.247 21 N CA 0.149 53.206 53.050 0.013 0.000 0.884 21 N CB 0.656 39.164 38.487 0.035 0.000 1.146 21 N HN 0.290 nan 8.380 nan 0.000 0.516 22 G N 1.062 109.816 108.800 -0.077 0.000 2.440 22 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 22 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 22 G C 1.596 176.466 174.900 -0.051 0.000 1.154 22 G CA 1.058 46.112 45.100 -0.076 0.000 0.767 22 G HN 0.365 nan 8.290 nan 0.000 0.552 23 A N -0.005 122.802 122.820 -0.020 0.000 1.930 23 A HA 0.044 4.364 4.320 0.000 0.000 0.217 23 A C 2.517 180.106 177.584 0.007 0.000 1.175 23 A CA 2.317 54.350 52.037 -0.006 0.000 0.627 23 A CB -0.770 18.227 19.000 -0.004 0.000 0.815 23 A HN 0.293 nan 8.150 nan 0.000 0.443 24 T N 0.362 114.931 114.554 0.026 0.000 2.746 24 T HA -0.079 4.271 4.350 0.000 0.000 0.267 24 T C 1.787 176.561 174.700 0.123 0.000 1.039 24 T CA 1.524 63.685 62.100 0.101 0.000 1.142 24 T CB -0.382 68.640 68.868 0.255 0.000 0.866 24 T HN 0.431 nan 8.240 nan 0.000 0.444 25 I N 1.326 121.846 120.570 -0.083 0.000 2.179 25 I HA -0.164 4.006 4.170 0.000 0.000 0.242 25 I C 2.920 179.026 176.117 -0.017 0.000 1.088 25 I CA 1.171 62.386 61.300 -0.141 0.000 1.357 25 I CB -0.471 37.331 38.000 -0.331 0.000 1.051 25 I HN 0.177 nan 8.210 nan 0.000 0.409 26 A N 0.009 122.812 122.820 -0.028 0.000 1.972 26 A HA -0.307 4.013 4.320 0.000 0.000 0.219 26 A C 2.162 179.738 177.584 -0.013 0.000 1.169 26 A CA 2.158 54.183 52.037 -0.020 0.000 0.635 26 A CB -1.020 17.968 19.000 -0.020 0.000 0.810 26 A HN 0.584 nan 8.150 nan 0.000 0.446 27 H N -1.937 117.065 119.070 -0.113 0.000 2.293 27 H HA -0.188 4.368 4.556 0.000 0.000 0.300 27 H C 1.756 176.942 175.328 -0.237 0.000 1.082 27 H CA 2.413 58.333 56.048 -0.212 0.000 1.308 27 H CB -0.358 29.204 29.762 -0.333 0.000 1.375 27 H HN 0.495 nan 8.280 nan 0.000 0.495 28 Y N 0.319 120.595 120.300 -0.041 0.000 2.220 28 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 28 Y C 3.113 178.937 175.900 -0.127 0.000 1.129 28 Y CA 1.731 59.769 58.100 -0.103 0.000 1.161 28 Y CB -0.835 37.643 38.460 0.030 0.000 0.997 28 Y HN 0.512 nan 8.280 nan 0.000 0.522 29 T N -2.775 111.798 114.554 0.031 0.000 2.821 29 T HA -0.199 4.151 4.350 0.000 0.000 0.267 29 T C 2.151 176.816 174.700 -0.059 0.000 1.046 29 T CA 1.344 63.430 62.100 -0.024 0.000 1.139 29 T CB -0.952 67.892 68.868 -0.040 0.000 0.871 29 T HN 0.384 nan 8.240 nan 0.000 0.454 30 S N 1.782 117.428 115.700 -0.088 0.000 2.419 30 S HA -0.065 4.405 4.470 0.000 0.000 0.233 30 S C 2.022 176.551 174.600 -0.119 0.000 1.016 30 S CA 0.490 58.629 58.200 -0.100 0.000 0.974 30 S CB -0.537 62.599 63.200 -0.107 0.000 0.786 30 S HN 0.608 nan 8.310 nan 0.000 0.492 31 R N 0.509 120.912 120.500 -0.162 0.000 2.334 31 R HA 0.325 4.665 4.340 0.000 0.000 0.220 31 R C 1.439 177.697 176.300 -0.071 0.000 0.917 31 R CA 0.402 56.414 56.100 -0.146 0.000 1.073 31 R CB 0.010 30.158 30.300 -0.253 0.000 1.056 31 R HN 0.589 nan 8.270 nan 0.000 0.506 32 G N 0.243 109.011 108.800 -0.053 0.000 2.176 32 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 32 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 32 G C 0.270 175.151 174.900 -0.030 0.000 0.979 32 G CA -0.015 45.065 45.100 -0.034 0.000 0.641 32 G HN 0.495 nan 8.290 nan 0.000 0.530 33 A N -0.303 122.503 122.820 -0.023 0.000 2.366 33 A HA 0.664 4.984 4.320 0.000 0.000 0.249 33 A C 0.528 178.080 177.584 -0.053 0.000 1.084 33 A CA 0.218 52.231 52.037 -0.039 0.000 0.794 33 A CB 0.325 19.319 19.000 -0.010 0.000 1.034 33 A HN 0.498 nan 8.150 nan 0.000 0.491 34 Q N 0.362 120.120 119.800 -0.070 0.000 2.322 34 Q HA 0.477 4.817 4.340 0.000 0.000 0.256 34 Q C -1.205 174.697 176.000 -0.163 0.000 0.960 34 Q CA -0.259 55.474 55.803 -0.116 0.000 0.934 34 Q CB 1.419 30.125 28.738 -0.053 0.000 1.200 34 Q HN 0.455 nan 8.270 nan 0.000 0.435 35 V N 3.745 123.502 119.914 -0.262 0.000 2.487 35 V HA 0.364 4.484 4.120 0.000 0.000 0.298 35 V C -0.444 175.412 176.094 -0.397 0.000 1.028 35 V CA -0.880 61.322 62.300 -0.163 0.000 0.860 35 V CB 1.488 33.307 31.823 -0.006 0.000 0.991 35 V HN 0.745 nan 8.190 nan 0.000 0.427 36 H N 2.604 121.727 119.070 0.089 0.000 2.622 36 H HA 0.687 5.243 4.556 0.000 0.000 0.363 36 H C -1.054 174.353 175.328 0.133 0.000 1.151 36 H CA -0.555 55.530 56.048 0.062 0.000 1.184 36 H CB 2.614 32.382 29.762 0.009 0.000 1.643 36 H HN 0.399 nan 8.280 nan 0.000 0.531 37 V N 3.075 123.106 119.914 0.196 0.000 2.448 37 V HA 0.207 4.327 4.120 0.000 0.000 0.295 37 V C 0.010 176.152 176.094 0.079 0.000 1.025 37 V CA -0.772 61.627 62.300 0.165 0.000 0.859 37 V CB 2.016 33.894 31.823 0.091 0.000 0.988 37 V HN 0.424 nan 8.190 nan 0.000 0.431 38 V N 3.951 123.908 119.914 0.072 0.000 2.398 38 V HA 0.487 4.607 4.120 0.000 0.000 0.286 38 V C 0.234 176.327 176.094 -0.001 0.000 1.026 38 V CA -0.194 62.108 62.300 0.003 0.000 0.868 38 V CB 2.061 33.891 31.823 0.013 0.000 0.982 38 V HN 0.969 nan 8.190 nan 0.000 0.443 39 T N 3.807 118.306 114.554 -0.092 0.000 2.779 39 T HA 0.190 4.540 4.350 0.000 0.000 0.280 39 T C 0.763 175.460 174.700 -0.004 0.000 0.987 39 T CA -0.359 61.706 62.100 -0.059 0.000 0.966 39 T CB 1.274 70.032 68.868 -0.183 0.000 0.933 39 T HN 0.753 nan 8.240 nan 0.000 0.442 40 C N 2.506 121.765 119.300 -0.069 0.000 2.495 40 C HA 0.180 4.640 4.460 0.000 0.000 0.275 40 C C 1.663 176.521 174.990 -0.220 0.000 1.392 40 C CA 0.096 58.946 59.018 -0.280 0.000 1.766 40 C CB -1.028 26.251 27.740 -0.769 0.000 1.933 40 C HN 1.017 nan 8.230 nan 0.000 0.519 41 T N -3.174 111.354 114.554 -0.043 0.000 2.841 41 T HA 0.507 4.857 4.350 0.000 0.000 0.296 41 T C 0.229 175.028 174.700 0.164 0.000 1.166 41 T CA -0.598 61.523 62.100 0.035 0.000 1.007 41 T CB 0.878 69.729 68.868 -0.029 0.000 1.253 41 T HN 0.030 nan 8.240 nan 0.000 0.511 42 L N 0.866 122.126 121.223 0.061 0.000 2.554 42 L HA 0.337 4.677 4.340 0.000 0.000 0.226 42 L C 1.910 178.864 176.870 0.139 0.000 1.137 42 L CA 0.554 55.418 54.840 0.040 0.000 0.863 42 L CB -0.752 41.232 42.059 -0.125 0.000 0.985 42 L HN 1.229 nan 8.230 nan 0.000 0.451 43 G N 0.732 109.641 108.800 0.181 0.000 2.212 43 G HA2 -0.269 3.691 3.960 0.000 0.000 0.255 43 G HA3 -0.269 3.691 3.960 0.000 0.000 0.255 43 G C 0.493 175.491 174.900 0.164 0.000 1.062 43 G CA 0.395 45.640 45.100 0.242 0.000 0.815 43 G HN 0.403 nan 8.290 nan 0.000 0.497 44 E N -0.057 120.223 120.200 0.133 0.000 2.204 44 E HA -0.036 4.314 4.350 0.000 0.000 0.195 44 E C 2.028 178.691 176.600 0.105 0.000 0.990 44 E CA 1.274 57.734 56.400 0.100 0.000 0.821 44 E CB 0.066 29.814 29.700 0.080 0.000 0.750 44 E HN 0.570 nan 8.360 nan 0.000 0.477 45 E N 0.385 120.662 120.200 0.128 0.000 2.463 45 E HA 0.115 4.465 4.350 0.000 0.000 0.193 45 E C 0.667 177.324 176.600 0.095 0.000 1.041 45 E CA 0.047 56.514 56.400 0.112 0.000 0.879 45 E CB 0.266 30.044 29.700 0.129 0.000 0.997 45 E HN 0.153 nan 8.360 nan 0.000 0.478 46 G N 1.230 110.084 108.800 0.090 0.000 2.614 46 G HA2 0.045 4.005 3.960 0.000 0.000 0.239 46 G HA3 0.045 4.005 3.960 0.000 0.000 0.239 46 G C 0.107 175.041 174.900 0.056 0.000 1.240 46 G CA -0.349 44.782 45.100 0.053 0.000 0.842 46 G HN 0.022 nan 8.290 nan 0.000 0.584 47 E N -1.444 118.778 120.200 0.037 0.000 2.351 47 E HA 0.452 4.802 4.350 0.000 0.000 0.255 47 E C -0.514 176.122 176.600 0.061 0.000 1.188 47 E CA -0.535 55.894 56.400 0.047 0.000 0.940 47 E CB 1.618 31.335 29.700 0.028 0.000 1.094 47 E HN 0.151 nan 8.360 nan 0.000 0.474 48 V N 1.827 121.783 119.914 0.070 0.000 2.588 48 V HA 0.298 4.418 4.120 0.000 0.000 0.304 48 V C -0.355 175.785 176.094 0.077 0.000 1.042 48 V CA -0.635 61.717 62.300 0.087 0.000 0.877 48 V CB 1.569 33.453 31.823 0.102 0.000 0.996 48 V HN 0.495 nan 8.190 nan 0.000 0.425 49 I N 4.469 125.094 120.570 0.090 0.000 2.371 49 I HA 0.640 4.810 4.170 0.000 0.000 0.290 49 I C 0.880 177.046 176.117 0.081 0.000 1.028 49 I CA 0.642 61.991 61.300 0.083 0.000 1.345 49 I CB 0.956 39.013 38.000 0.094 0.000 1.407 49 I HN 0.922 nan 8.210 nan 0.000 0.501 50 G N 5.108 113.936 108.800 0.047 0.000 2.699 50 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 50 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 50 G C -0.100 174.781 174.900 -0.031 0.000 1.301 50 G CA -0.583 44.523 45.100 0.011 0.000 0.816 50 G HN 0.612 nan 8.290 nan 0.000 0.595 51 D N -0.264 120.088 120.400 -0.080 0.000 2.213 51 D HA -0.014 4.626 4.640 0.000 0.000 0.205 51 D C 2.328 178.502 176.300 -0.211 0.000 0.961 51 D CA 0.859 54.787 54.000 -0.119 0.000 0.853 51 D CB -0.065 40.664 40.800 -0.117 0.000 0.967 51 D HN 0.516 nan 8.370 nan 0.000 0.496 52 R N -0.255 120.040 120.500 -0.343 0.000 2.083 52 R HA -0.147 4.193 4.340 0.000 0.000 0.237 52 R C 0.975 176.834 176.300 -0.736 0.000 1.137 52 R CA 1.363 57.062 56.100 -0.669 0.000 0.951 52 R CB -0.130 29.563 30.300 -1.011 0.000 0.851 52 R HN 0.235 nan 8.270 nan 0.000 0.434 53 W N -0.840 120.370 121.300 -0.151 0.000 3.102 53 W HA 0.398 5.058 4.660 -0.000 0.000 0.401 53 W C 1.521 177.948 176.519 -0.154 0.000 1.070 53 W CA -0.248 56.965 57.345 -0.219 0.000 1.921 53 W CB 0.455 29.680 29.460 -0.393 0.000 1.118 53 W HN 0.151 nan 8.180 nan 0.000 0.647 54 A N 0.613 123.429 122.820 -0.007 0.000 1.978 54 A HA -0.257 4.063 4.320 0.000 0.000 0.220 54 A C 1.869 179.402 177.584 -0.085 0.000 1.170 54 A CA 1.403 53.418 52.037 -0.036 0.000 0.636 54 A CB -0.349 18.593 19.000 -0.095 0.000 0.810 54 A HN 0.450 nan 8.150 nan 0.000 0.448 55 Q N -0.516 119.215 119.800 -0.116 0.000 2.482 55 Q HA 0.158 4.498 4.340 0.000 0.000 0.209 55 Q C 1.346 177.381 176.000 0.057 0.000 0.961 55 Q CA 0.233 55.959 55.803 -0.127 0.000 0.945 55 Q CB -0.140 28.528 28.738 -0.116 0.000 1.012 55 Q HN 0.669 nan 8.270 nan 0.000 0.515 56 L N 0.807 122.081 121.223 0.084 0.000 2.492 56 L HA 0.021 4.361 4.340 0.000 0.000 0.223 56 L C 1.351 178.289 176.870 0.113 0.000 1.132 56 L CA 0.160 55.059 54.840 0.097 0.000 0.850 56 L CB -0.706 41.392 42.059 0.065 0.000 0.966 56 L HN 0.232 nan 8.230 nan 0.000 0.454 57 T N -2.739 111.904 114.554 0.149 0.000 2.748 57 T HA 0.213 4.563 4.350 0.000 0.000 0.304 57 T C 1.397 176.174 174.700 0.129 0.000 1.041 57 T CA 0.035 62.224 62.100 0.148 0.000 1.033 57 T CB 1.624 70.599 68.868 0.178 0.000 0.995 57 T HN 0.133 nan 8.240 nan 0.000 0.536 58 A N 0.997 123.866 122.820 0.082 0.000 2.067 58 A HA -0.036 4.284 4.320 0.000 0.000 0.219 58 A C 1.922 179.506 177.584 -0.001 0.000 1.158 58 A CA 1.339 53.404 52.037 0.046 0.000 0.661 58 A CB -0.787 18.239 19.000 0.044 0.000 0.801 58 A HN 0.966 nan 8.150 nan 0.000 0.452 59 D N -1.846 118.523 120.400 -0.052 0.000 2.340 59 D HA 0.048 4.688 4.640 0.000 0.000 0.220 59 D C 0.876 176.930 176.300 -0.410 0.000 1.039 59 D CA 0.716 54.586 54.000 -0.217 0.000 0.866 59 D CB -0.285 40.356 40.800 -0.265 0.000 0.913 59 D HN 0.647 nan 8.370 nan 0.000 0.523 60 H N 0.109 119.194 119.070 0.025 0.000 5.246 60 H HA 0.611 5.167 4.556 0.000 0.000 0.117 60 H C 1.647 176.991 175.328 0.026 0.000 1.327 60 H CA 0.228 56.290 56.048 0.023 0.000 0.393 60 H CB -0.177 29.600 29.762 0.024 0.000 1.660 60 H HN -0.006 nan 8.280 nan 0.000 0.203 61 A N 0.343 123.273 122.820 0.184 0.000 2.066 61 A HA -0.052 4.268 4.320 0.000 0.000 0.218 61 A C 0.292 177.922 177.584 0.077 0.000 1.157 61 A CA 1.266 53.366 52.037 0.104 0.000 0.670 61 A CB -0.499 18.556 19.000 0.093 0.000 0.804 61 A HN 0.718 nan 8.150 nan 0.000 0.453 62 D N -1.510 118.940 120.400 0.083 0.000 2.746 62 D HA -0.121 4.519 4.640 0.000 0.000 0.241 62 D C 0.263 176.596 176.300 0.055 0.000 1.140 62 D CA 0.918 54.955 54.000 0.063 0.000 0.707 62 D CB -0.972 39.855 40.800 0.045 0.000 1.034 62 D HN 0.494 nan 8.370 nan 0.000 0.423 63 Q N -0.285 119.552 119.800 0.063 0.000 2.093 63 Q HA 0.150 4.490 4.340 0.000 0.000 0.217 63 Q C 1.619 177.658 176.000 0.065 0.000 0.785 63 Q CA -0.336 55.499 55.803 0.055 0.000 1.038 63 Q CB 0.463 29.236 28.738 0.058 0.000 1.190 63 Q HN 0.455 nan 8.270 nan 0.000 0.468 64 L N 0.494 121.761 121.223 0.072 0.000 2.156 64 L HA 0.066 4.406 4.340 0.000 0.000 0.208 64 L C 1.901 178.832 176.870 0.102 0.000 1.095 64 L CA 2.188 57.081 54.840 0.089 0.000 0.770 64 L CB -0.624 41.488 42.059 0.088 0.000 0.914 64 L HN 0.231 nan 8.230 nan 0.000 0.439 65 G N -0.781 108.060 108.800 0.067 0.000 2.440 65 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 65 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 65 G C 1.526 176.425 174.900 -0.002 0.000 1.154 65 G CA 0.599 45.721 45.100 0.037 0.000 0.767 65 G HN 0.572 nan 8.290 nan 0.000 0.552 66 G N -0.406 108.390 108.800 -0.007 0.000 2.422 66 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 66 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 66 G C 1.634 176.515 174.900 -0.031 0.000 1.146 66 G CA 1.089 46.168 45.100 -0.035 0.000 0.769 66 G HN 0.444 nan 8.290 nan 0.000 0.547 67 Y N 1.464 121.697 120.300 -0.111 0.000 2.200 67 Y HA -0.039 4.511 4.550 0.000 0.000 0.290 67 Y C 2.929 178.745 175.900 -0.141 0.000 1.137 67 Y CA 1.562 59.548 58.100 -0.189 0.000 1.163 67 Y CB -0.103 38.185 38.460 -0.287 0.000 0.988 67 Y HN 0.086 nan 8.280 nan 0.000 0.518 68 R N 0.033 120.539 120.500 0.010 0.000 2.241 68 R HA -0.120 4.220 4.340 0.000 0.000 0.224 68 R C 2.103 178.408 176.300 0.009 0.000 1.101 68 R CA 1.378 57.494 56.100 0.026 0.000 0.995 68 R CB -0.430 29.960 30.300 0.151 0.000 0.870 68 R HN 0.447 nan 8.270 nan 0.000 0.463 69 I N -0.104 120.453 120.570 -0.021 0.000 2.208 69 I HA -0.218 3.952 4.170 0.000 0.000 0.245 69 I C 2.503 178.587 176.117 -0.056 0.000 1.097 69 I CA 1.569 62.896 61.300 0.045 0.000 1.363 69 I CB -0.563 37.431 38.000 -0.009 0.000 1.051 69 I HN 0.295 nan 8.210 nan 0.000 0.413 70 G N 0.112 108.782 108.800 -0.218 0.000 2.408 70 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 70 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 70 G C 1.528 176.275 174.900 -0.255 0.000 1.150 70 G CA 0.380 45.323 45.100 -0.262 0.000 0.776 70 G HN 0.397 nan 8.290 nan 0.000 0.542 71 E N -0.295 119.730 120.200 -0.292 0.000 2.072 71 E HA -0.092 4.258 4.350 0.000 0.000 0.191 71 E C 2.393 178.781 176.600 -0.353 0.000 0.985 71 E CA 0.711 56.940 56.400 -0.285 0.000 0.801 71 E CB -0.171 29.439 29.700 -0.150 0.000 0.750 71 E HN 0.332 nan 8.360 nan 0.000 0.452 72 L N 1.108 122.255 121.223 -0.127 0.000 2.046 72 L HA -0.151 4.189 4.340 0.000 0.000 0.208 72 L C 2.226 179.044 176.870 -0.087 0.000 1.077 72 L CA 1.872 56.693 54.840 -0.031 0.000 0.747 72 L CB -0.672 41.464 42.059 0.128 0.000 0.896 72 L HN 0.023 nan 8.230 nan 0.000 0.432 73 T N -0.180 114.327 114.554 -0.078 0.000 2.746 73 T HA -0.158 4.192 4.350 0.000 0.000 0.267 73 T C 1.902 176.545 174.700 -0.095 0.000 1.039 73 T CA 1.373 63.431 62.100 -0.070 0.000 1.142 73 T CB -0.519 68.315 68.868 -0.056 0.000 0.866 73 T HN 0.531 nan 8.240 nan 0.000 0.444 74 A N 1.434 124.175 122.820 -0.132 0.000 1.877 74 A HA 0.161 4.481 4.320 0.000 0.000 0.216 74 A C 2.647 180.150 177.584 -0.135 0.000 1.186 74 A CA 1.861 53.822 52.037 -0.128 0.000 0.620 74 A CB -1.147 17.766 19.000 -0.145 0.000 0.822 74 A HN 0.503 nan 8.150 nan 0.000 0.443 75 A N -0.200 122.496 122.820 -0.207 0.000 1.877 75 A HA -0.056 4.264 4.320 0.000 0.000 0.216 75 A C 2.192 179.726 177.584 -0.083 0.000 1.186 75 A CA 1.522 53.455 52.037 -0.173 0.000 0.620 75 A CB -0.700 18.120 19.000 -0.300 0.000 0.822 75 A HN 0.467 nan 8.150 nan 0.000 0.443 76 L N -1.073 120.106 121.223 -0.072 0.000 2.042 76 L HA -0.210 4.130 4.340 0.000 0.000 0.210 76 L C 2.822 179.657 176.870 -0.057 0.000 1.076 76 L CA 1.552 56.358 54.840 -0.057 0.000 0.749 76 L CB -0.501 41.527 42.059 -0.051 0.000 0.893 76 L HN 0.320 nan 8.230 nan 0.000 0.432 77 R N 0.844 121.309 120.500 -0.058 0.000 2.096 77 R HA -0.124 4.216 4.340 0.000 0.000 0.235 77 R C 2.118 178.390 176.300 -0.046 0.000 1.127 77 R CA 1.781 57.852 56.100 -0.049 0.000 0.968 77 R CB -0.865 29.406 30.300 -0.048 0.000 0.861 77 R HN 0.352 nan 8.270 nan 0.000 0.440 78 A N 0.331 123.121 122.820 -0.049 0.000 1.972 78 A HA -0.056 4.264 4.320 0.000 0.000 0.219 78 A C 2.179 179.740 177.584 -0.038 0.000 1.169 78 A CA 1.198 53.211 52.037 -0.040 0.000 0.635 78 A CB -0.365 18.612 19.000 -0.039 0.000 0.810 78 A HN 0.344 nan 8.150 nan 0.000 0.446 79 L N -1.534 119.661 121.223 -0.046 0.000 2.591 79 L HA 0.225 4.565 4.340 0.000 0.000 0.228 79 L C 1.603 178.441 176.870 -0.054 0.000 1.133 79 L CA 0.505 55.314 54.840 -0.052 0.000 0.880 79 L CB -0.143 41.875 42.059 -0.069 0.000 1.033 79 L HN 0.566 nan 8.230 nan 0.000 0.450 80 G N 0.163 108.933 108.800 -0.051 0.000 2.157 80 G HA2 -0.229 3.731 3.960 0.000 0.000 0.239 80 G HA3 -0.229 3.731 3.960 0.000 0.000 0.239 80 G C 0.089 174.952 174.900 -0.062 0.000 0.982 80 G CA -0.097 44.972 45.100 -0.052 0.000 0.650 80 G HN 0.096 nan 8.290 nan 0.000 0.527 81 V N 1.174 121.049 119.914 -0.065 0.000 2.407 81 V HA 0.507 4.627 4.120 0.000 0.000 0.278 81 V C 1.487 177.553 176.094 -0.047 0.000 1.037 81 V CA 0.634 62.892 62.300 -0.071 0.000 0.900 81 V CB 1.536 33.317 31.823 -0.071 0.000 0.983 81 V HN 0.235 nan 8.190 nan 0.000 0.459 82 S N 3.067 118.745 115.700 -0.036 0.000 2.428 82 S HA 0.259 4.729 4.470 0.000 0.000 0.230 82 S C 0.607 175.203 174.600 -0.008 0.000 1.014 82 S CA 1.039 59.228 58.200 -0.017 0.000 0.957 82 S CB 0.145 63.343 63.200 -0.005 0.000 0.784 82 S HN 1.005 nan 8.310 nan 0.000 0.499 83 A N 1.055 123.878 122.820 0.005 0.000 2.612 83 A HA 0.663 4.984 4.320 0.000 0.000 0.293 83 A C -3.030 174.549 177.584 -0.009 0.000 1.075 83 A CA -1.442 50.596 52.037 0.002 0.000 0.680 83 A CB 0.670 19.680 19.000 0.017 0.000 1.279 83 A HN 0.062 nan 8.150 nan 0.000 0.411 84 P HA 0.624 nan 4.420 nan 0.000 0.276 84 P C -0.956 176.270 177.300 -0.123 0.000 1.252 84 P CA -0.095 62.925 63.100 -0.132 0.000 0.802 84 P CB 0.770 32.339 31.700 -0.219 0.000 1.035 85 I N 1.343 121.789 120.570 -0.206 0.000 2.468 85 I HA 0.257 4.427 4.170 0.000 0.000 0.284 85 I C -0.590 175.394 176.117 -0.222 0.000 1.038 85 I CA -0.782 60.445 61.300 -0.122 0.000 1.083 85 I CB 1.161 39.126 38.000 -0.058 0.000 1.223 85 I HN 0.225 nan 8.210 nan 0.000 0.443 86 Y N 5.498 125.803 120.300 0.009 0.000 2.323 86 Y HA 0.370 4.920 4.550 0.000 0.000 0.331 86 Y C 0.108 176.020 175.900 0.021 0.000 1.092 86 Y CA -0.681 57.423 58.100 0.007 0.000 1.150 86 Y CB 1.360 39.814 38.460 -0.011 0.000 1.200 86 Y HN 0.403 nan 8.280 nan 0.000 0.472 87 L N 3.354 124.693 121.223 0.194 0.000 2.477 87 L HA 0.358 4.699 4.340 0.000 0.000 0.272 87 L C 1.062 178.091 176.870 0.265 0.000 1.157 87 L CA 1.066 56.042 54.840 0.227 0.000 0.889 87 L CB -0.125 42.085 42.059 0.251 0.000 1.158 87 L HN 0.914 nan 8.230 nan 0.000 0.473 88 G N 2.523 111.431 108.800 0.179 0.000 2.162 88 G HA2 0.032 3.992 3.960 0.000 0.000 0.260 88 G HA3 0.032 3.992 3.960 0.000 0.000 0.260 88 G C 0.793 175.611 174.900 -0.137 0.000 0.976 88 G CA 0.096 45.167 45.100 -0.049 0.000 0.655 88 G HN 2.016 nan 8.290 nan 0.000 0.533 89 G N -1.303 107.482 108.800 -0.024 0.000 2.675 89 G HA2 0.479 4.439 3.960 0.000 0.000 0.686 89 G HA3 0.479 4.439 3.960 0.000 0.000 0.686 89 G C 0.257 175.129 174.900 -0.046 0.000 1.215 89 G CA 0.782 45.867 45.100 -0.026 0.000 0.777 89 G HN 2.211 nan 8.290 nan 0.000 0.638 90 A N 0.536 123.330 122.820 -0.043 0.000 2.545 90 A HA 0.624 4.944 4.320 0.000 0.000 0.253 90 A C 2.052 179.482 177.584 -0.256 0.000 1.074 90 A CA 2.300 54.188 52.037 -0.249 0.000 0.760 90 A CB -0.342 18.495 19.000 -0.271 0.000 1.005 90 A HN 2.969 nan 8.150 nan 0.000 0.506 91 G N 2.156 110.783 108.800 -0.289 0.000 2.176 91 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 91 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 91 G C 1.104 175.888 174.900 -0.193 0.000 0.979 91 G CA 0.962 45.942 45.100 -0.200 0.000 0.641 91 G HN 1.044 nan 8.290 nan 0.000 0.530 92 R N -0.481 119.853 120.500 -0.276 0.000 2.080 92 R HA 0.018 4.358 4.340 0.000 0.000 0.236 92 R C 0.558 176.539 176.300 -0.532 0.000 1.137 92 R CA 1.833 57.606 56.100 -0.545 0.000 0.943 92 R CB -0.073 29.678 30.300 -0.915 0.000 0.846 92 R HN 0.424 nan 8.270 nan 0.000 0.431 93 W N 1.163 122.490 121.300 0.045 0.000 2.600 93 W HA 0.428 5.088 4.660 0.000 0.000 0.325 93 W C -0.340 176.213 176.519 0.057 0.000 1.034 93 W CA -1.139 56.263 57.345 0.095 0.000 1.226 93 W CB 0.754 30.341 29.460 0.211 0.000 1.379 93 W HN 0.068 nan 8.180 nan 0.000 0.466 94 R N 2.595 123.269 120.500 0.291 0.000 2.390 94 R HA 0.071 4.411 4.340 0.000 0.000 0.291 94 R C 0.299 176.728 176.300 0.215 0.000 1.070 94 R CA -0.393 55.821 56.100 0.190 0.000 1.014 94 R CB 0.670 31.056 30.300 0.144 0.000 1.007 94 R HN 0.377 nan 8.270 nan 0.000 0.466 95 D N 2.008 122.516 120.400 0.181 0.000 2.548 95 D HA -0.099 4.541 4.640 0.000 0.000 0.231 95 D C -0.324 176.118 176.300 0.236 0.000 1.142 95 D CA 0.583 54.722 54.000 0.231 0.000 0.866 95 D CB 0.811 41.764 40.800 0.254 0.000 1.190 95 D HN 0.531 nan 8.370 nan 0.000 0.469 105 S N -0.369 115.351 115.700 0.034 0.000 2.536 105 S HA 0.358 4.828 4.470 0.000 0.000 0.271 105 S C -0.958 173.673 174.600 0.051 0.000 1.134 105 S CA -0.620 57.607 58.200 0.045 0.000 0.897 105 S CB 1.958 65.193 63.200 0.060 0.000 1.094 105 S HN 0.396 nan 8.310 nan 0.000 0.473 106 Q N 2.272 122.105 119.800 0.055 0.000 2.360 106 Q HA 0.226 4.566 4.340 0.000 0.000 0.202 106 Q C 0.594 176.655 176.000 0.101 0.000 0.915 106 Q CA 0.253 56.094 55.803 0.064 0.000 0.943 106 Q CB 0.279 29.048 28.738 0.052 0.000 1.064 106 Q HN 0.604 nan 8.270 nan 0.000 0.511 107 R N 0.109 120.682 120.500 0.122 0.000 2.507 107 R HA 0.239 4.579 4.340 0.000 0.000 0.298 107 R C 0.055 176.524 176.300 0.281 0.000 0.999 107 R CA -0.218 55.999 56.100 0.194 0.000 1.082 107 R CB 0.690 31.066 30.300 0.126 0.000 1.246 107 R HN -0.040 nan 8.270 nan 0.000 0.553 108 R N 0.640 121.258 120.500 0.197 0.000 2.537 108 R HA -0.018 4.322 4.340 0.000 0.000 0.280 108 R C 0.707 177.138 176.300 0.217 0.000 1.058 108 R CA -0.198 56.018 56.100 0.194 0.000 1.057 108 R CB 0.281 30.639 30.300 0.097 0.000 0.973 108 R HN 0.031 nan 8.270 nan 0.000 0.438 109 F N 3.875 123.870 119.950 0.076 0.000 2.120 109 F HA -0.231 4.296 4.527 0.000 0.000 0.300 109 F C 1.942 177.540 175.800 -0.338 0.000 1.095 109 F CA 2.036 59.993 58.000 -0.071 0.000 1.249 109 F CB -0.307 38.734 39.000 0.069 0.000 0.995 109 F HN 0.389 nan 8.300 nan 0.000 0.480 110 V N -2.346 117.309 119.914 -0.431 0.000 2.759 110 V HA -0.155 3.965 4.120 0.000 0.000 0.256 110 V C 1.327 177.055 176.094 -0.609 0.000 1.080 110 V CA 2.132 63.878 62.300 -0.923 0.000 1.101 110 V CB -0.824 30.721 31.823 -0.463 0.000 0.698 110 V HN 0.221 nan 8.190 nan 0.000 0.477 111 D N 1.068 121.291 120.400 -0.294 0.000 2.349 111 D HA 0.376 5.016 4.640 0.000 0.000 0.214 111 D C 1.087 177.322 176.300 -0.109 0.000 1.063 111 D CA 0.797 54.706 54.000 -0.152 0.000 0.847 111 D CB 0.439 41.210 40.800 -0.049 0.000 0.933 111 D HN 0.649 nan 8.370 nan 0.000 0.513 112 A N 0.954 123.663 122.820 -0.186 0.000 2.445 112 A HA 0.083 4.403 4.320 0.000 0.000 0.242 112 A C 0.313 177.829 177.584 -0.113 0.000 1.075 112 A CA -0.267 51.673 52.037 -0.162 0.000 0.777 112 A CB 0.399 19.038 19.000 -0.603 0.000 1.013 112 A HN -0.102 nan 8.150 nan 0.000 0.493 113 D N 2.312 122.705 120.400 -0.011 0.000 2.401 113 D HA 0.151 4.791 4.640 0.000 0.000 0.254 113 D C -1.349 174.933 176.300 -0.031 0.000 1.192 113 D CA -1.665 52.340 54.000 0.008 0.000 0.885 113 D CB 0.991 41.833 40.800 0.070 0.000 1.147 113 D HN 0.164 nan 8.370 nan 0.000 0.478 114 P HA -0.118 nan 4.420 nan 0.000 0.219 114 P C 1.191 178.493 177.300 0.004 0.000 1.146 114 P CA 0.914 63.981 63.100 -0.054 0.000 0.808 114 P CB 0.280 31.952 31.700 -0.046 0.000 0.779 115 R N -0.185 120.338 120.500 0.037 0.000 2.117 115 R HA -0.162 4.178 4.340 0.000 0.000 0.243 115 R C 2.548 178.923 176.300 0.125 0.000 1.143 115 R CA 1.637 57.783 56.100 0.077 0.000 0.968 115 R CB -0.547 29.787 30.300 0.056 0.000 0.863 115 R HN 0.373 nan 8.270 nan 0.000 0.444 116 Q N -0.911 118.971 119.800 0.137 0.000 2.062 116 Q HA -0.077 4.263 4.340 0.000 0.000 0.196 116 Q C 2.260 178.411 176.000 0.251 0.000 0.967 116 Q CA 1.783 57.738 55.803 0.252 0.000 0.832 116 Q CB 0.078 29.056 28.738 0.400 0.000 0.899 116 Q HN 0.481 nan 8.270 nan 0.000 0.442 117 T N -1.351 113.195 114.554 -0.013 0.000 2.770 117 T HA -0.066 4.284 4.350 0.000 0.000 0.263 117 T C 2.063 176.774 174.700 0.017 0.000 1.039 117 T CA 1.132 63.136 62.100 -0.159 0.000 1.142 117 T CB -0.696 67.936 68.868 -0.393 0.000 0.868 117 T HN 0.008 nan 8.240 nan 0.000 0.435 118 V N 2.240 122.152 119.914 -0.004 0.000 2.295 118 V HA -0.018 4.102 4.120 0.000 0.000 0.246 118 V C 3.137 179.241 176.094 0.017 0.000 1.049 118 V CA 1.888 64.186 62.300 -0.004 0.000 1.024 118 V CB -1.609 30.216 31.823 0.004 0.000 0.648 118 V HN 0.688 nan 8.190 nan 0.000 0.447 119 G N -0.281 108.613 108.800 0.157 0.000 2.440 119 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 119 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 119 G C 1.773 176.749 174.900 0.126 0.000 1.154 119 G CA 1.209 46.439 45.100 0.217 0.000 0.767 119 G HN 0.625 nan 8.290 nan 0.000 0.552 120 A N 0.224 123.144 122.820 0.167 0.000 1.902 120 A HA 0.057 4.377 4.320 0.000 0.000 0.217 120 A C 2.361 179.998 177.584 0.087 0.000 1.181 120 A CA 1.734 53.871 52.037 0.166 0.000 0.623 120 A CB -0.435 18.751 19.000 0.310 0.000 0.818 120 A HN 0.428 nan 8.150 nan 0.000 0.443 121 L N -0.249 121.010 121.223 0.060 0.000 2.109 121 L HA -0.045 4.295 4.340 0.000 0.000 0.207 121 L C 2.389 179.220 176.870 -0.066 0.000 1.086 121 L CA 1.547 56.387 54.840 0.000 0.000 0.760 121 L CB -0.505 41.554 42.059 -0.000 0.000 0.910 121 L HN 0.145 nan 8.230 nan 0.000 0.437 122 V N 0.175 120.010 119.914 -0.131 0.000 2.324 122 V HA -0.353 3.767 4.120 0.000 0.000 0.250 122 V C 2.799 178.832 176.094 -0.102 0.000 1.060 122 V CA 1.755 63.937 62.300 -0.197 0.000 1.042 122 V CB -1.336 30.191 31.823 -0.493 0.000 0.650 122 V HN 0.608 nan 8.190 nan 0.000 0.450 123 A N -0.300 122.491 122.820 -0.049 0.000 1.902 123 A HA -0.193 4.127 4.320 0.000 0.000 0.217 123 A C 2.165 179.719 177.584 -0.049 0.000 1.181 123 A CA 2.046 54.070 52.037 -0.021 0.000 0.623 123 A CB -0.537 18.471 19.000 0.014 0.000 0.818 123 A HN 0.528 nan 8.150 nan 0.000 0.443 124 I N -0.407 120.132 120.570 -0.052 0.000 2.179 124 I HA -0.249 3.921 4.170 0.000 0.000 0.242 124 I C 2.294 178.345 176.117 -0.111 0.000 1.088 124 I CA 1.315 62.566 61.300 -0.081 0.000 1.357 124 I CB -0.301 37.661 38.000 -0.063 0.000 1.051 124 I HN 0.298 nan 8.210 nan 0.000 0.409 125 I N 0.347 120.862 120.570 -0.091 0.000 2.226 125 I HA -0.284 3.887 4.170 0.000 0.000 0.245 125 I C 2.642 178.689 176.117 -0.116 0.000 1.100 125 I CA 1.422 62.670 61.300 -0.087 0.000 1.374 125 I CB -0.391 37.585 38.000 -0.040 0.000 1.057 125 I HN 0.156 nan 8.210 nan 0.000 0.413 126 R N 0.282 120.739 120.500 -0.073 0.000 2.115 126 R HA -0.185 4.155 4.340 0.000 0.000 0.230 126 R C 2.165 178.377 176.300 -0.147 0.000 1.111 126 R CA 1.274 57.334 56.100 -0.065 0.000 0.976 126 R CB -0.209 30.087 30.300 -0.006 0.000 0.870 126 R HN 0.457 nan 8.270 nan 0.000 0.445 127 E N 0.558 120.667 120.200 -0.152 0.000 2.033 127 E HA -0.147 4.203 4.350 0.000 0.000 0.189 127 E C 1.453 177.904 176.600 -0.248 0.000 0.979 127 E CA 0.821 57.120 56.400 -0.168 0.000 0.802 127 E CB 0.185 29.803 29.700 -0.137 0.000 0.763 127 E HN 0.059 nan 8.360 nan 0.000 0.449 128 L N 0.861 121.916 121.223 -0.281 0.000 2.240 128 L HA 0.087 4.427 4.340 0.000 0.000 0.211 128 L C 0.665 177.232 176.870 -0.505 0.000 1.106 128 L CA 0.999 55.647 54.840 -0.320 0.000 0.793 128 L CB -0.455 41.450 42.059 -0.256 0.000 0.927 128 L HN 0.124 nan 8.230 nan 0.000 0.446 129 R N -0.884 119.158 120.500 -0.764 0.000 3.205 129 R HA -0.140 4.200 4.340 0.000 0.000 0.249 129 R C -2.235 173.375 176.300 -1.151 0.000 0.937 129 R CA 0.054 55.114 56.100 -1.733 0.000 0.641 129 R CB -2.047 27.086 30.300 -1.945 0.000 1.114 129 R HN 0.291 nan 8.270 nan 0.000 0.451 130 P HA -0.021 nan 4.420 nan 0.000 0.271 130 P C 0.120 177.484 177.300 0.108 0.000 1.216 130 P CA 0.194 63.190 63.100 -0.173 0.000 0.771 130 P CB 0.516 32.180 31.700 -0.061 0.000 0.864 131 H N 0.310 119.518 119.070 0.230 0.000 2.423 131 H HA 0.046 4.602 4.556 0.000 0.000 0.297 131 H C 0.513 175.919 175.328 0.131 0.000 1.075 131 H CA 0.843 57.050 56.048 0.264 0.000 1.342 131 H CB 0.188 30.088 29.762 0.229 0.000 1.395 131 H HN 0.103 nan 8.280 nan 0.000 0.530 132 V N 1.156 121.144 119.914 0.123 0.000 2.638 132 V HA 0.287 4.407 4.120 0.000 0.000 0.306 132 V C -0.743 175.317 176.094 -0.057 0.000 1.052 132 V CA -0.852 61.469 62.300 0.034 0.000 0.885 132 V CB 2.681 34.462 31.823 -0.071 0.000 0.999 132 V HN -0.103 nan 8.190 nan 0.000 0.424 133 V N 4.944 124.861 119.914 0.004 0.000 2.555 133 V HA 0.665 4.785 4.120 0.000 0.000 0.302 133 V C -0.509 175.623 176.094 0.064 0.000 1.038 133 V CA -0.594 61.693 62.300 -0.022 0.000 0.887 133 V CB 2.172 33.983 31.823 -0.020 0.000 0.991 133 V HN 0.601 nan 8.190 nan 0.000 0.434 134 V N 3.323 123.146 119.914 -0.152 0.000 2.656 134 V HA 0.807 4.927 4.120 0.000 0.000 0.307 134 V C -0.076 175.965 176.094 -0.089 0.000 1.051 134 V CA -0.120 62.114 62.300 -0.111 0.000 0.893 134 V CB 2.060 33.648 31.823 -0.391 0.000 0.999 134 V HN 1.018 nan 8.190 nan 0.000 0.426 135 T N 2.241 116.772 114.554 -0.039 0.000 2.645 135 T HA 0.591 4.941 4.350 0.000 0.000 0.300 135 T C -1.336 173.206 174.700 -0.264 0.000 1.210 135 T CA -0.367 61.553 62.100 -0.299 0.000 1.034 135 T CB 0.987 69.758 68.868 -0.162 0.000 1.537 135 T HN 0.330 nan 8.240 nan 0.000 0.492 136 Y N 2.218 122.515 120.300 -0.006 0.000 2.330 136 Y HA 0.334 4.884 4.550 0.000 0.000 0.341 136 Y C 1.309 177.141 175.900 -0.113 0.000 1.278 136 Y CA -0.453 57.644 58.100 -0.005 0.000 1.453 136 Y CB 0.160 38.636 38.460 0.027 0.000 1.342 136 Y HN 0.686 nan 8.280 nan 0.000 0.590 137 D N 0.476 120.810 120.400 -0.109 0.000 2.414 137 D HA 0.079 4.720 4.640 0.000 0.000 0.251 137 D C -2.192 173.691 176.300 -0.694 0.000 1.252 137 D CA -2.125 51.412 54.000 -0.773 0.000 0.999 137 D CB -0.000 40.522 40.800 -0.463 0.000 1.093 137 D HN 0.175 nan 8.370 nan 0.000 0.515 138 P HA -0.025 nan 4.420 nan 0.000 0.225 138 P C 0.289 177.270 177.300 -0.533 0.000 1.148 138 P CA 0.851 63.296 63.100 -1.092 0.000 0.779 138 P CB 0.077 31.331 31.700 -0.744 0.000 0.780 139 N N -1.308 117.180 118.700 -0.354 0.000 2.280 139 N HA 0.102 4.842 4.740 0.000 0.000 0.192 139 N C 1.207 176.650 175.510 -0.112 0.000 1.109 139 N CA 0.808 53.743 53.050 -0.192 0.000 0.855 139 N CB -0.255 38.143 38.487 -0.147 0.000 0.974 139 N HN 0.054 nan 8.380 nan 0.000 0.482 140 G N 0.519 109.268 108.800 -0.084 0.000 2.179 140 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 140 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 140 G C 0.966 175.848 174.900 -0.030 0.000 1.010 140 G CA 0.822 45.922 45.100 0.001 0.000 0.736 140 G HN 0.726 nan 8.290 nan 0.000 0.513 141 G N -0.487 108.280 108.800 -0.054 0.000 2.950 141 G HA2 -0.332 3.628 3.960 0.000 0.000 0.299 141 G HA3 -0.332 3.628 3.960 0.000 0.000 0.299 141 G C 0.766 175.580 174.900 -0.143 0.000 1.310 141 G CA 0.859 45.874 45.100 -0.141 0.000 0.994 141 G HN 1.043 nan 8.290 nan 0.000 0.575 142 Y N 2.867 123.159 120.300 -0.013 0.000 2.490 142 Y HA 0.396 4.946 4.550 0.000 0.000 0.281 142 Y C 2.296 178.169 175.900 -0.045 0.000 1.174 142 Y CA 1.177 59.268 58.100 -0.015 0.000 1.295 142 Y CB 0.338 38.783 38.460 -0.025 0.000 1.062 142 Y HN 1.735 nan 8.280 nan 0.000 0.522 143 G N -0.875 107.960 108.800 0.058 0.000 2.179 143 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 143 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 143 G C -0.003 174.881 174.900 -0.027 0.000 0.990 143 G CA -0.129 44.975 45.100 0.007 0.000 0.646 143 G HN 0.512 nan 8.290 nan 0.000 0.517 144 H N 2.006 120.975 119.070 -0.169 0.000 3.070 144 H HA 0.339 4.895 4.556 0.000 0.000 0.313 144 H C -0.601 174.693 175.328 -0.057 0.000 0.997 144 H CA 0.166 56.098 56.048 -0.192 0.000 1.438 144 H CB 1.073 30.556 29.762 -0.466 0.000 1.455 144 H HN 0.084 nan 8.280 nan 0.000 0.575 145 P HA -0.181 nan 4.420 nan 0.000 0.217 145 P C 0.824 178.195 177.300 0.118 0.000 1.148 145 P CA 1.354 64.387 63.100 -0.112 0.000 0.828 145 P CB 0.350 31.937 31.700 -0.189 0.000 0.783 146 D N -1.958 118.650 120.400 0.347 0.000 2.183 146 D HA -0.128 4.512 4.640 0.000 0.000 0.203 146 D C 1.900 178.549 176.300 0.582 0.000 0.969 146 D CA 1.026 55.354 54.000 0.547 0.000 0.842 146 D CB -0.572 40.572 40.800 0.574 0.000 0.957 146 D HN 0.433 nan 8.370 nan 0.000 0.484 147 H N -0.107 119.130 119.070 0.279 0.000 2.395 147 H HA -0.015 4.541 4.556 0.000 0.000 0.299 147 H C 2.265 177.676 175.328 0.139 0.000 1.070 147 H CA 0.365 56.400 56.048 -0.022 0.000 1.356 147 H CB 0.489 29.927 29.762 -0.541 0.000 1.401 147 H HN -0.047 nan 8.280 nan 0.000 0.524 148 V N 0.585 120.635 119.914 0.227 0.000 2.343 148 V HA -0.285 3.835 4.120 0.000 0.000 0.247 148 V C 2.176 178.390 176.094 0.199 0.000 1.051 148 V CA 2.147 64.531 62.300 0.141 0.000 1.036 148 V CB -0.589 31.260 31.823 0.045 0.000 0.654 148 V HN 0.446 nan 8.190 nan 0.000 0.451 149 H N 0.358 119.492 119.070 0.106 0.000 2.389 149 H HA -0.117 4.439 4.556 0.000 0.000 0.299 149 H C 2.387 177.776 175.328 0.103 0.000 1.081 149 H CA 2.081 58.121 56.048 -0.013 0.000 1.345 149 H CB -0.244 29.388 29.762 -0.218 0.000 1.393 149 H HN 0.361 nan 8.280 nan 0.000 0.520 150 T N -1.022 113.784 114.554 0.420 0.000 2.720 150 T HA -0.230 4.120 4.350 0.000 0.000 0.268 150 T C 1.691 176.545 174.700 0.257 0.000 1.037 150 T CA 1.756 64.115 62.100 0.431 0.000 1.144 150 T CB -0.501 68.693 68.868 0.544 0.000 0.864 150 T HN 0.622 nan 8.240 nan 0.000 0.444 151 H N 0.741 119.929 119.070 0.197 0.000 2.290 151 H HA -0.118 4.439 4.556 0.000 0.000 0.298 151 H C 2.266 177.623 175.328 0.048 0.000 1.087 151 H CA 2.109 58.220 56.048 0.105 0.000 1.291 151 H CB -0.268 29.509 29.762 0.026 0.000 1.369 151 H HN 0.200 nan 8.280 nan 0.000 0.492 152 T N -0.072 114.619 114.554 0.229 0.000 2.684 152 T HA -0.160 4.190 4.350 0.000 0.000 0.267 152 T C 2.202 176.864 174.700 -0.063 0.000 1.036 152 T CA 1.468 63.616 62.100 0.080 0.000 1.148 152 T CB -0.485 68.332 68.868 -0.086 0.000 0.863 152 T HN 0.156 nan 8.240 nan 0.000 0.436 153 V N 1.485 121.291 119.914 -0.180 0.000 2.358 153 V HA -0.166 3.954 4.120 0.000 0.000 0.246 153 V C 2.783 178.833 176.094 -0.073 0.000 1.047 153 V CA 1.984 64.186 62.300 -0.163 0.000 1.035 153 V CB -1.056 30.668 31.823 -0.166 0.000 0.658 153 V HN 0.529 nan 8.190 nan 0.000 0.452 154 T N -0.788 113.745 114.554 -0.035 0.000 2.857 154 T HA -0.152 4.198 4.350 0.000 0.000 0.266 154 T C 1.970 176.585 174.700 -0.143 0.000 1.048 154 T CA 1.849 63.907 62.100 -0.071 0.000 1.139 154 T CB -0.292 68.566 68.868 -0.016 0.000 0.874 154 T HN 0.512 nan 8.240 nan 0.000 0.455 155 T N 2.076 116.602 114.554 -0.047 0.000 2.708 155 T HA -0.037 4.313 4.350 0.000 0.000 0.266 155 T C 2.409 177.072 174.700 -0.063 0.000 1.037 155 T CA 1.224 63.328 62.100 0.007 0.000 1.146 155 T CB -0.529 68.436 68.868 0.161 0.000 0.865 155 T HN 0.422 nan 8.240 nan 0.000 0.435 156 A N 1.269 124.063 122.820 -0.043 0.000 1.933 156 A HA 0.153 4.473 4.320 0.000 0.000 0.218 156 A C 2.588 180.113 177.584 -0.099 0.000 1.175 156 A CA 1.841 53.847 52.037 -0.051 0.000 0.628 156 A CB -0.975 18.001 19.000 -0.040 0.000 0.814 156 A HN 0.511 nan 8.150 nan 0.000 0.444 157 A N -0.713 122.023 122.820 -0.139 0.000 1.929 157 A HA 0.077 4.397 4.320 0.000 0.000 0.216 157 A C 2.198 179.655 177.584 -0.212 0.000 1.176 157 A CA 1.533 53.463 52.037 -0.179 0.000 0.628 157 A CB -0.806 18.100 19.000 -0.157 0.000 0.816 157 A HN 0.345 nan 8.150 nan 0.000 0.444 158 V N -0.037 119.701 119.914 -0.294 0.000 2.343 158 V HA -0.262 3.858 4.120 0.000 0.000 0.247 158 V C 3.052 179.001 176.094 -0.241 0.000 1.051 158 V CA 1.969 64.049 62.300 -0.366 0.000 1.036 158 V CB -1.156 30.200 31.823 -0.778 0.000 0.654 158 V HN 0.612 nan 8.190 nan 0.000 0.451 159 A N -0.061 122.649 122.820 -0.184 0.000 1.877 159 A HA -0.096 4.224 4.320 0.000 0.000 0.216 159 A C 2.390 179.925 177.584 -0.082 0.000 1.186 159 A CA 2.060 54.034 52.037 -0.105 0.000 0.620 159 A CB -0.806 18.161 19.000 -0.055 0.000 0.822 159 A HN 0.572 nan 8.150 nan 0.000 0.443 160 A N -0.406 122.364 122.820 -0.083 0.000 2.015 160 A HA 0.270 4.590 4.320 0.000 0.000 0.219 160 A C 2.392 179.931 177.584 -0.075 0.000 1.163 160 A CA 1.678 53.683 52.037 -0.053 0.000 0.646 160 A CB -0.798 18.167 19.000 -0.058 0.000 0.806 160 A HN 1.015 nan 8.150 nan 0.000 0.448 161 A N -0.567 122.182 122.820 -0.117 0.000 1.972 161 A HA 0.288 4.608 4.320 0.000 0.000 0.219 161 A C 1.812 179.387 177.584 -0.015 0.000 1.169 161 A CA 1.783 53.776 52.037 -0.072 0.000 0.635 161 A CB -0.763 18.207 19.000 -0.051 0.000 0.810 161 A HN 0.654 nan 8.150 nan 0.000 0.446 162 G N -2.325 106.444 108.800 -0.053 0.000 3.441 162 G HA2 0.476 4.436 3.960 0.000 0.000 0.195 162 G HA3 0.476 4.436 3.960 0.000 0.000 0.195 162 G C 0.103 174.976 174.900 -0.046 0.000 1.633 162 G CA 0.414 45.474 45.100 -0.067 0.000 0.895 162 G HN 1.045 nan 8.290 nan 0.000 0.654 169 D N 1.102 121.435 120.400 -0.111 0.000 2.310 169 D HA 0.012 4.652 4.640 0.000 0.000 0.212 169 D C 0.434 176.380 176.300 -0.590 0.000 0.965 169 D CA 1.649 55.444 54.000 -0.341 0.000 0.879 169 D CB 0.072 40.601 40.800 -0.453 0.000 0.921 169 D HN 0.703 nan 8.370 nan 0.000 0.510 170 H N -0.717 118.359 119.070 0.010 0.000 2.690 170 H HA 0.321 4.877 4.556 0.000 0.000 0.368 170 H C -1.992 173.343 175.328 0.012 0.000 1.150 170 H CA -1.556 54.500 56.048 0.013 0.000 1.174 170 H CB 1.801 31.570 29.762 0.013 0.000 1.684 170 H HN -0.060 nan 8.280 nan 0.000 0.538 171 P HA 0.299 nan 4.420 nan 0.000 0.279 171 P C 0.302 177.644 177.300 0.070 0.000 1.282 171 P CA -0.004 63.138 63.100 0.070 0.000 0.788 171 P CB 0.648 32.379 31.700 0.051 0.000 1.139 172 G N -0.182 108.644 108.800 0.044 0.000 2.781 172 G HA2 -0.124 3.836 3.960 0.000 0.000 0.683 172 G HA3 -0.124 3.836 3.960 0.000 0.000 0.683 172 G C -1.030 173.895 174.900 0.042 0.000 1.390 172 G CA -0.685 44.436 45.100 0.035 0.000 0.850 172 G HN 0.619 nan 8.290 nan 0.000 0.557 173 D N 1.777 122.200 120.400 0.038 0.000 2.390 173 D HA 0.405 5.045 4.640 0.000 0.000 0.249 173 D C -1.755 174.595 176.300 0.084 0.000 1.144 173 D CA -0.274 53.759 54.000 0.055 0.000 0.880 173 D CB 1.009 41.841 40.800 0.053 0.000 1.182 173 D HN 0.208 nan 8.370 nan 0.000 0.451 174 P HA 0.083 nan 4.420 nan 0.000 0.269 174 P C -0.563 176.846 177.300 0.182 0.000 1.215 174 P CA -0.404 62.753 63.100 0.096 0.000 0.780 174 P CB 0.682 32.410 31.700 0.046 0.000 0.898 175 W N 2.309 123.577 121.300 -0.053 0.000 3.036 175 W HA 0.221 4.881 4.660 0.000 0.000 0.337 175 W C -1.574 174.901 176.519 -0.073 0.000 1.055 175 W CA -0.522 56.786 57.345 -0.061 0.000 1.248 175 W CB 1.668 31.082 29.460 -0.076 0.000 1.335 175 W HN 0.116 nan 8.180 nan 0.000 0.446 176 T N 4.730 118.875 114.554 -0.681 0.000 2.723 176 T HA 0.154 4.504 4.350 0.000 0.000 0.297 176 T C 0.226 174.409 174.700 -0.861 0.000 0.925 176 T CA -0.150 61.603 62.100 -0.579 0.000 1.030 176 T CB 1.058 69.680 68.868 -0.410 0.000 0.905 176 T HN 0.205 nan 8.240 nan 0.000 0.502 177 V N 8.232 127.852 119.914 -0.490 0.000 2.493 177 V HA 0.026 4.146 4.120 0.000 0.000 0.292 177 V C -1.044 174.919 176.094 -0.219 0.000 1.016 177 V CA -0.981 61.170 62.300 -0.249 0.000 1.097 177 V CB 0.750 32.524 31.823 -0.081 0.000 0.947 177 V HN 0.738 nan 8.190 nan 0.000 0.479 178 P HA -0.079 nan 4.420 nan 0.000 0.215 178 P C -0.031 177.232 177.300 -0.062 0.000 1.157 178 P CA 1.345 64.392 63.100 -0.088 0.000 0.868 178 P CB 0.220 31.941 31.700 0.035 0.000 0.788 179 K N -1.297 119.092 120.400 -0.018 0.000 2.507 179 K HA 0.411 4.731 4.320 0.000 0.000 0.251 179 K C -1.470 175.115 176.600 -0.025 0.000 0.943 179 K CA -0.666 55.568 56.287 -0.088 0.000 0.794 179 K CB 1.954 34.419 32.500 -0.058 0.000 1.188 179 K HN -0.202 nan 8.250 nan 0.000 0.428 180 F N 3.797 123.536 119.950 -0.351 0.000 2.460 180 F HA 0.444 4.971 4.527 0.000 0.000 0.341 180 F C -1.540 174.015 175.800 -0.409 0.000 1.130 180 F CA -1.208 56.630 58.000 -0.271 0.000 0.962 180 F CB 0.606 39.481 39.000 -0.209 0.000 1.171 180 F HN 0.434 nan 8.300 nan 0.000 0.436 181 Y N 3.565 123.689 120.300 -0.294 0.000 2.509 181 Y HA 0.476 5.026 4.550 0.000 0.000 0.341 181 Y C -0.880 174.860 175.900 -0.266 0.000 1.038 181 Y CA -0.765 57.117 58.100 -0.363 0.000 1.089 181 Y CB 1.505 39.873 38.460 -0.153 0.000 1.241 181 Y HN 0.400 nan 8.280 nan 0.000 0.468 182 W N 1.356 122.620 121.300 -0.061 0.000 2.391 182 W HA 0.345 5.005 4.660 0.000 0.000 0.311 182 W C 0.240 176.815 176.519 0.093 0.000 1.087 182 W CA -1.497 55.824 57.345 -0.040 0.000 1.209 182 W CB 1.283 30.724 29.460 -0.032 0.000 1.273 182 W HN 0.286 nan 8.180 nan 0.000 0.482 183 T N 3.436 118.151 114.554 0.267 0.000 2.851 183 T HA 0.485 4.835 4.350 0.000 0.000 0.298 183 T C -0.416 174.275 174.700 -0.014 0.000 0.977 183 T CA -0.128 61.979 62.100 0.011 0.000 1.126 183 T CB 0.164 69.083 68.868 0.086 0.000 0.916 183 T HN 0.374 nan 8.240 nan 0.000 0.529 184 V N 3.568 123.387 119.914 -0.159 0.000 3.114 184 V HA 0.728 4.848 4.120 0.000 0.000 0.308 184 V C -0.833 175.143 176.094 -0.196 0.000 1.168 184 V CA -1.464 60.741 62.300 -0.158 0.000 1.015 184 V CB 1.721 33.467 31.823 -0.128 0.000 1.050 184 V HN 0.789 nan 8.190 nan 0.000 0.433 185 L N 3.428 124.501 121.223 -0.251 0.000 2.361 185 L HA 0.731 5.071 4.340 0.000 0.000 0.278 185 L C 0.784 177.554 176.870 -0.167 0.000 1.113 185 L CA 0.684 55.419 54.840 -0.174 0.000 0.849 185 L CB 0.432 42.396 42.059 -0.158 0.000 1.155 185 L HN 1.095 nan 8.230 nan 0.000 0.452 186 G N 5.868 114.509 108.800 -0.264 0.000 2.356 186 G HA2 0.338 4.298 3.960 0.000 0.000 0.300 186 G HA3 0.338 4.298 3.960 0.000 0.000 0.300 186 G C 0.851 175.633 174.900 -0.197 0.000 1.107 186 G CA -0.499 44.317 45.100 -0.474 0.000 0.960 186 G HN 0.825 nan 8.290 nan 0.000 0.418 187 L N 2.624 123.840 121.223 -0.013 0.000 2.012 187 L HA -0.191 4.149 4.340 0.000 0.000 0.210 187 L C 3.206 180.091 176.870 0.025 0.000 1.073 187 L CA 1.861 56.729 54.840 0.047 0.000 0.748 187 L CB -0.410 41.700 42.059 0.084 0.000 0.891 187 L HN 0.680 nan 8.230 nan 0.000 0.431 188 S N 0.070 115.791 115.700 0.035 0.000 2.382 188 S HA -0.168 4.302 4.470 0.000 0.000 0.228 188 S C 2.145 176.782 174.600 0.062 0.000 1.027 188 S CA 0.890 59.130 58.200 0.066 0.000 0.991 188 S CB -0.460 62.808 63.200 0.115 0.000 0.823 188 S HN 0.361 nan 8.310 nan 0.000 0.469 189 A N 1.694 124.533 122.820 0.033 0.000 1.898 189 A HA 0.159 4.479 4.320 0.000 0.000 0.216 189 A C 2.224 179.845 177.584 0.062 0.000 1.181 189 A CA 1.392 53.475 52.037 0.077 0.000 0.620 189 A CB -0.846 18.233 19.000 0.133 0.000 0.819 189 A HN 0.519 nan 8.150 nan 0.000 0.442 190 L N -0.073 121.169 121.223 0.032 0.000 2.017 190 L HA -0.092 4.248 4.340 0.000 0.000 0.208 190 L C 2.197 179.098 176.870 0.052 0.000 1.073 190 L CA 1.770 56.638 54.840 0.048 0.000 0.745 190 L CB -0.449 41.640 42.059 0.050 0.000 0.894 190 L HN 0.417 nan 8.230 nan 0.000 0.432 191 I N -1.310 119.288 120.570 0.047 0.000 2.202 191 I HA -0.281 3.889 4.170 0.000 0.000 0.242 191 I C 2.687 178.832 176.117 0.047 0.000 1.091 191 I CA 1.478 62.804 61.300 0.044 0.000 1.368 191 I CB -0.457 37.566 38.000 0.037 0.000 1.058 191 I HN 0.364 nan 8.210 nan 0.000 0.410 192 S N 0.738 116.469 115.700 0.051 0.000 2.370 192 S HA -0.161 4.309 4.470 0.000 0.000 0.226 192 S C 2.201 176.834 174.600 0.055 0.000 1.033 192 S CA 1.695 59.926 58.200 0.052 0.000 1.011 192 S CB -0.800 62.435 63.200 0.059 0.000 0.852 192 S HN 0.548 nan 8.310 nan 0.000 0.457 193 G N 0.760 109.597 108.800 0.062 0.000 2.440 193 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 193 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 193 G C 1.685 176.620 174.900 0.059 0.000 1.154 193 G CA 1.048 46.185 45.100 0.062 0.000 0.767 193 G HN 0.745 nan 8.290 nan 0.000 0.552 194 A N 0.393 123.247 122.820 0.057 0.000 1.968 194 A HA 0.089 4.409 4.320 0.000 0.000 0.217 194 A C 2.422 180.037 177.584 0.053 0.000 1.169 194 A CA 1.401 53.472 52.037 0.057 0.000 0.638 194 A CB -0.310 18.722 19.000 0.054 0.000 0.812 194 A HN 0.354 nan 8.150 nan 0.000 0.446 195 R N -0.507 120.021 120.500 0.047 0.000 2.115 195 R HA -0.035 4.305 4.340 0.000 0.000 0.230 195 R C 2.123 178.447 176.300 0.040 0.000 1.111 195 R CA 1.056 57.180 56.100 0.041 0.000 0.976 195 R CB -0.340 29.982 30.300 0.036 0.000 0.870 195 R HN 0.474 nan 8.270 nan 0.000 0.445 196 A N 0.682 123.529 122.820 0.044 0.000 2.235 196 A HA 0.028 4.348 4.320 0.000 0.000 0.208 196 A C 0.317 177.928 177.584 0.046 0.000 1.172 196 A CA 0.299 52.361 52.037 0.042 0.000 0.786 196 A CB -0.045 18.981 19.000 0.043 0.000 0.804 196 A HN -0.003 nan 8.150 nan 0.000 0.479 197 L N 0.518 121.772 121.223 0.053 0.000 2.397 197 L HA 0.339 4.679 4.340 0.000 0.000 0.271 197 L C 0.440 177.339 176.870 0.048 0.000 1.148 197 L CA -0.223 54.653 54.840 0.060 0.000 0.825 197 L CB 1.114 43.221 42.059 0.079 0.000 1.117 197 L HN 0.259 nan 8.230 nan 0.000 0.456 198 V N 1.685 121.624 119.914 0.042 0.000 3.096 198 V HA 0.575 4.695 4.120 0.000 0.000 0.319 198 V C -2.083 174.026 176.094 0.026 0.000 1.103 198 V CA -1.614 60.703 62.300 0.029 0.000 1.016 198 V CB 1.147 32.983 31.823 0.021 0.000 1.090 198 V HN 0.568 nan 8.190 nan 0.000 0.449 199 P HA -0.111 nan 4.420 nan 0.000 0.216 199 P C 0.803 178.091 177.300 -0.019 0.000 1.153 199 P CA 1.653 64.754 63.100 0.001 0.000 0.858 199 P CB 0.056 31.753 31.700 -0.006 0.000 0.789 200 D N -1.053 119.337 120.400 -0.017 0.000 2.311 200 D HA -0.131 4.509 4.640 0.000 0.000 0.212 200 D C 1.180 177.463 176.300 -0.028 0.000 0.972 200 D CA 0.947 54.930 54.000 -0.029 0.000 0.887 200 D CB -0.607 40.183 40.800 -0.017 0.000 0.915 200 D HN 0.244 nan 8.370 nan 0.000 0.497 201 D N -0.541 119.861 120.400 0.003 0.000 2.347 201 D HA -0.001 4.639 4.640 0.000 0.000 0.213 201 D C 0.164 176.488 176.300 0.040 0.000 0.985 201 D CA 0.221 54.244 54.000 0.037 0.000 0.879 201 D CB 0.523 41.370 40.800 0.078 0.000 0.919 201 D HN 0.135 nan 8.370 nan 0.000 0.526 202 L N 0.832 122.034 121.223 -0.035 0.000 2.329 202 L HA 0.318 4.658 4.340 0.000 0.000 0.279 202 L C 0.516 177.101 176.870 -0.475 0.000 1.014 202 L CA -0.773 54.000 54.840 -0.113 0.000 0.814 202 L CB 1.716 43.816 42.059 0.070 0.000 1.257 202 L HN -0.348 nan 8.230 nan 0.000 0.424 203 R N 3.429 123.208 120.500 -1.202 0.000 2.641 203 R HA 0.163 4.503 4.340 0.000 0.000 0.269 203 R C -1.371 174.594 176.300 -0.557 0.000 1.074 203 R CA -1.248 54.243 56.100 -1.014 0.000 1.133 203 R CB 0.334 29.731 30.300 -1.505 0.000 1.029 203 R HN 0.408 nan 8.270 nan 0.000 0.488 204 P HA -0.240 nan 4.420 nan 0.000 0.216 204 P C 0.774 178.031 177.300 -0.071 0.000 1.153 204 P CA 1.317 64.330 63.100 -0.146 0.000 0.858 204 P CB 0.090 31.725 31.700 -0.108 0.000 0.789 205 E N -1.419 118.738 120.200 -0.072 0.000 2.338 205 E HA -0.157 4.193 4.350 0.000 0.000 0.197 205 E C 0.439 177.168 176.600 0.214 0.000 1.007 205 E CA 0.609 57.044 56.400 0.058 0.000 0.849 205 E CB -0.722 29.026 29.700 0.080 0.000 0.774 205 E HN 0.232 nan 8.360 nan 0.000 0.506 217 G N 0.687 109.677 108.800 0.318 0.000 3.445 217 G HA2 0.078 4.038 3.960 0.000 0.000 0.680 217 G HA3 0.078 4.038 3.960 0.000 0.000 0.680 217 G C -1.533 173.310 174.900 -0.095 0.000 0.972 217 G CA 0.129 45.297 45.100 0.112 0.000 0.798 217 G HN 1.106 nan 8.290 nan 0.000 0.461 218 Y N 0.638 120.967 120.300 0.048 0.000 2.980 218 Y HA 0.224 4.774 4.550 0.000 0.000 0.142 218 Y C 1.676 177.587 175.900 0.020 0.000 0.999 218 Y CA 0.836 58.940 58.100 0.008 0.000 1.833 218 Y CB -0.839 37.633 38.460 0.019 0.000 1.290 218 Y HN 1.401 nan 8.280 nan 0.000 0.258 219 S N 1.563 117.416 115.700 0.254 0.000 2.614 219 S HA 0.138 4.608 4.470 0.000 0.000 0.265 219 S C 0.547 175.284 174.600 0.229 0.000 1.303 219 S CA 0.089 58.402 58.200 0.189 0.000 1.000 219 S CB 1.035 64.330 63.200 0.159 0.000 0.935 219 S HN 0.254 nan 8.310 nan 0.000 0.551 220 D N 0.813 121.376 120.400 0.273 0.000 2.123 220 D HA -0.121 4.519 4.640 0.000 0.000 0.196 220 D C 1.376 177.952 176.300 0.460 0.000 0.992 220 D CA 1.793 56.076 54.000 0.472 0.000 0.833 220 D CB -0.550 40.451 40.800 0.336 0.000 0.954 220 D HN 0.859 nan 8.370 nan 0.000 0.455 221 D N -0.479 120.084 120.400 0.272 0.000 2.264 221 D HA -0.046 4.594 4.640 0.000 0.000 0.208 221 D C 1.980 178.404 176.300 0.207 0.000 0.966 221 D CA 1.202 55.334 54.000 0.219 0.000 0.864 221 D CB -0.239 40.647 40.800 0.143 0.000 0.933 221 D HN 0.185 nan 8.370 nan 0.000 0.499 222 G N -0.518 108.410 108.800 0.213 0.000 2.920 222 G HA2 0.137 4.097 3.960 0.000 0.000 0.208 222 G HA3 0.137 4.097 3.960 0.000 0.000 0.208 222 G C 0.593 175.568 174.900 0.125 0.000 1.159 222 G CA -0.140 45.074 45.100 0.190 0.000 0.784 222 G HN 0.248 nan 8.290 nan 0.000 0.535 223 I N 0.240 120.872 120.570 0.103 0.000 2.498 223 I HA 0.310 4.480 4.170 0.000 0.000 0.301 223 I C 0.109 176.153 176.117 -0.123 0.000 0.984 223 I CA -0.688 60.539 61.300 -0.122 0.000 1.204 223 I CB 2.104 39.831 38.000 -0.455 0.000 1.362 223 I HN -0.121 nan 8.210 nan 0.000 0.471 224 D N 3.435 123.753 120.400 -0.137 0.000 2.455 224 D HA 0.308 4.949 4.640 0.000 0.000 0.228 224 D C 0.092 176.397 176.300 0.008 0.000 1.070 224 D CA 0.462 54.463 54.000 0.002 0.000 0.881 224 D CB 1.168 41.988 40.800 0.034 0.000 1.087 224 D HN 0.538 nan 8.370 nan 0.000 0.498 225 A N 0.297 123.037 122.820 -0.134 0.000 2.594 225 A HA 0.614 4.934 4.320 0.000 0.000 0.295 225 A C -1.640 175.836 177.584 -0.179 0.000 1.071 225 A CA -0.579 51.428 52.037 -0.050 0.000 0.685 225 A CB 2.224 21.217 19.000 -0.011 0.000 1.285 225 A HN -0.078 nan 8.150 nan 0.000 0.405 226 V N 1.215 121.077 119.914 -0.087 0.000 2.841 226 V HA 0.674 4.794 4.120 0.000 0.000 0.310 226 V C -1.372 174.674 176.094 -0.080 0.000 1.090 226 V CA -0.467 61.727 62.300 -0.176 0.000 0.930 226 V CB 2.127 33.864 31.823 -0.144 0.000 1.014 226 V HN 0.950 nan 8.190 nan 0.000 0.425 227 V N 5.947 125.807 119.914 -0.090 0.000 2.328 227 V HA 0.453 4.573 4.120 0.000 0.000 0.278 227 V C 0.021 175.999 176.094 -0.193 0.000 1.021 227 V CA -0.447 61.757 62.300 -0.160 0.000 0.838 227 V CB 1.307 33.054 31.823 -0.126 0.000 0.999 227 V HN 0.946 nan 8.190 nan 0.000 0.447 228 E N 4.133 124.219 120.200 -0.190 0.000 1.924 228 E HA 0.518 4.868 4.350 0.000 0.000 0.261 228 E C 0.288 176.787 176.600 -0.169 0.000 1.088 228 E CA -0.207 56.119 56.400 -0.124 0.000 0.909 228 E CB 1.096 30.769 29.700 -0.045 0.000 1.112 228 E HN 0.802 nan 8.360 nan 0.000 0.425 229 A N 3.151 125.875 122.820 -0.159 0.000 2.332 229 A HA 0.185 4.505 4.320 0.000 0.000 0.258 229 A C 0.192 177.760 177.584 -0.026 0.000 1.087 229 A CA -0.758 51.204 52.037 -0.125 0.000 0.802 229 A CB 0.448 19.401 19.000 -0.078 0.000 1.042 229 A HN 0.603 nan 8.150 nan 0.000 0.489 230 D N -0.186 120.229 120.400 0.025 0.000 2.414 230 D HA 0.150 4.790 4.640 0.000 0.000 0.251 230 D C 0.720 177.030 176.300 0.017 0.000 1.252 230 D CA -0.093 53.921 54.000 0.023 0.000 0.999 230 D CB 0.335 41.154 40.800 0.032 0.000 1.093 230 D HN 0.501 nan 8.370 nan 0.000 0.515 231 E N -0.891 119.319 120.200 0.016 0.000 2.204 231 E HA -0.183 4.167 4.350 0.000 0.000 0.194 231 E C 1.816 178.424 176.600 0.013 0.000 0.989 231 E CA 1.331 57.740 56.400 0.015 0.000 0.824 231 E CB -0.127 29.583 29.700 0.016 0.000 0.756 231 E HN 0.510 nan 8.360 nan 0.000 0.477 232 Q N -0.459 119.346 119.800 0.010 0.000 2.124 232 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 232 Q C 2.114 178.115 176.000 0.003 0.000 0.977 232 Q CA 1.408 57.213 55.803 0.004 0.000 0.850 232 Q CB -0.163 28.574 28.738 -0.002 0.000 0.901 232 Q HN 0.402 nan 8.270 nan 0.000 0.429 233 A N 1.158 123.983 122.820 0.009 0.000 1.897 233 A HA -0.152 4.168 4.320 0.000 0.000 0.215 233 A C 2.057 179.645 177.584 0.007 0.000 1.181 233 A CA 1.007 53.049 52.037 0.009 0.000 0.620 233 A CB -0.407 18.611 19.000 0.029 0.000 0.821 233 A HN 0.166 nan 8.150 nan 0.000 0.443 234 R N -0.352 120.154 120.500 0.011 0.000 2.081 234 R HA -0.128 4.212 4.340 0.000 0.000 0.235 234 R C 2.320 178.629 176.300 0.015 0.000 1.131 234 R CA 1.351 57.459 56.100 0.014 0.000 0.960 234 R CB -0.366 29.946 30.300 0.019 0.000 0.856 234 R HN 0.464 nan 8.270 nan 0.000 0.436 235 A N 0.684 123.513 122.820 0.014 0.000 1.908 235 A HA -0.144 4.176 4.320 0.000 0.000 0.218 235 A C 2.324 179.913 177.584 0.009 0.000 1.181 235 A CA 1.747 53.792 52.037 0.014 0.000 0.627 235 A CB -0.694 18.313 19.000 0.011 0.000 0.818 235 A HN 0.519 nan 8.150 nan 0.000 0.445 236 A N -0.083 122.738 122.820 0.002 0.000 1.908 236 A HA -0.202 4.118 4.320 0.000 0.000 0.218 236 A C 2.137 179.719 177.584 -0.003 0.000 1.181 236 A CA 2.104 54.138 52.037 -0.006 0.000 0.627 236 A CB -0.495 18.496 19.000 -0.014 0.000 0.818 236 A HN 0.594 nan 8.150 nan 0.000 0.445 237 K N -0.226 120.175 120.400 0.000 0.000 2.063 237 K HA -0.117 4.203 4.320 0.000 0.000 0.208 237 K C 1.791 178.403 176.600 0.019 0.000 1.048 237 K CA 1.727 58.017 56.287 0.005 0.000 0.928 237 K CB -0.322 32.181 32.500 0.005 0.000 0.713 237 K HN 0.221 nan 8.250 nan 0.000 0.442 238 V N 1.387 121.315 119.914 0.024 0.000 2.287 238 V HA -0.269 3.851 4.120 0.000 0.000 0.248 238 V C 2.497 178.612 176.094 0.035 0.000 1.053 238 V CA 2.061 64.383 62.300 0.036 0.000 1.027 238 V CB -0.798 31.048 31.823 0.038 0.000 0.646 238 V HN 0.537 nan 8.190 nan 0.000 0.447 239 A N -0.188 122.645 122.820 0.022 0.000 1.933 239 A HA -0.071 4.249 4.320 0.000 0.000 0.218 239 A C 2.408 179.996 177.584 0.006 0.000 1.175 239 A CA 1.990 54.035 52.037 0.013 0.000 0.628 239 A CB -0.693 18.308 19.000 0.002 0.000 0.814 239 A HN 0.570 nan 8.150 nan 0.000 0.444 240 A N -0.164 122.661 122.820 0.008 0.000 1.898 240 A HA -0.009 4.311 4.320 0.000 0.000 0.216 240 A C 2.154 179.780 177.584 0.071 0.000 1.181 240 A CA 1.416 53.458 52.037 0.008 0.000 0.620 240 A CB -0.596 18.412 19.000 0.013 0.000 0.819 240 A HN 0.463 nan 8.150 nan 0.000 0.442 241 L N -0.702 120.575 121.223 0.089 0.000 2.046 241 L HA -0.207 4.133 4.340 0.000 0.000 0.208 241 L C 3.076 180.015 176.870 0.114 0.000 1.077 241 L CA 1.082 55.998 54.840 0.125 0.000 0.747 241 L CB -0.576 41.528 42.059 0.076 0.000 0.896 241 L HN 0.438 nan 8.230 nan 0.000 0.432 242 A N 0.062 122.926 122.820 0.073 0.000 1.972 242 A HA -0.164 4.156 4.320 0.000 0.000 0.219 242 A C 2.513 180.125 177.584 0.048 0.000 1.169 242 A CA 1.624 53.703 52.037 0.069 0.000 0.635 242 A CB -0.618 18.415 19.000 0.055 0.000 0.810 242 A HN 0.414 nan 8.150 nan 0.000 0.446 243 A N -1.256 121.557 122.820 -0.011 0.000 2.019 243 A HA -0.126 4.194 4.320 0.000 0.000 0.219 243 A C 1.316 178.811 177.584 -0.147 0.000 1.164 243 A CA 0.909 52.882 52.037 -0.106 0.000 0.644 243 A CB -0.656 18.222 19.000 -0.203 0.000 0.805 243 A HN 0.610 nan 8.150 nan 0.000 0.449 244 H N 0.029 119.118 119.070 0.033 0.000 2.768 244 H HA 0.427 4.984 4.556 0.000 0.000 0.219 244 H C 1.540 176.914 175.328 0.077 0.000 1.898 244 H CA 0.356 56.431 56.048 0.045 0.000 1.313 244 H CB -0.127 29.652 29.762 0.028 0.000 1.701 244 H HN 0.484 nan 8.280 nan 0.000 0.534 245 A N 1.321 124.248 122.820 0.177 0.000 1.969 245 A HA -0.156 4.164 4.320 0.000 0.000 0.218 245 A C 2.498 180.204 177.584 0.203 0.000 1.169 245 A CA 1.696 53.844 52.037 0.186 0.000 0.635 245 A CB -0.446 18.672 19.000 0.197 0.000 0.810 245 A HN 0.560 nan 8.150 nan 0.000 0.445 246 T N -3.333 111.357 114.554 0.227 0.000 3.007 246 T HA -0.074 4.276 4.350 0.000 0.000 0.270 246 T C 1.540 176.323 174.700 0.139 0.000 1.107 246 T CA 1.385 63.603 62.100 0.197 0.000 1.118 246 T CB -0.062 68.918 68.868 0.188 0.000 0.889 246 T HN 0.456 nan 8.240 nan 0.000 0.506 247 Q N -0.022 119.855 119.800 0.129 0.000 2.391 247 Q HA 0.387 4.727 4.340 0.000 0.000 0.243 247 Q C 0.172 176.194 176.000 0.036 0.000 0.874 247 Q CA 0.276 56.117 55.803 0.064 0.000 0.950 247 Q CB 1.239 29.994 28.738 0.029 0.000 1.103 247 Q HN 0.448 nan 8.270 nan 0.000 0.544 248 V N 0.923 120.880 119.914 0.071 0.000 2.709 248 V HA 0.486 4.606 4.120 0.000 0.000 0.308 248 V C -0.851 175.291 176.094 0.081 0.000 1.062 248 V CA -1.003 61.320 62.300 0.039 0.000 0.901 248 V CB 2.552 34.402 31.823 0.045 0.000 1.003 248 V HN -0.069 nan 8.190 nan 0.000 0.425 249 V N 5.619 125.577 119.914 0.075 0.000 2.448 249 V HA 0.627 4.747 4.120 0.000 0.000 0.295 249 V C -0.459 175.771 176.094 0.228 0.000 1.025 249 V CA -0.252 62.160 62.300 0.187 0.000 0.859 249 V CB 1.965 33.972 31.823 0.307 0.000 0.988 249 V HN 0.667 nan 8.190 nan 0.000 0.431 250 V N 6.882 126.929 119.914 0.223 0.000 2.509 250 V HA 0.577 4.697 4.120 0.000 0.000 0.284 250 V C 1.236 177.529 176.094 0.331 0.000 1.047 250 V CA 0.362 62.802 62.300 0.234 0.000 0.952 250 V CB 1.299 33.208 31.823 0.143 0.000 0.988 250 V HN 1.047 nan 8.190 nan 0.000 0.469 251 G N 4.620 113.682 108.800 0.438 0.000 2.667 251 G HA2 0.251 4.211 3.960 0.000 0.000 0.250 251 G HA3 0.251 4.211 3.960 0.000 0.000 0.250 251 G C -1.482 173.481 174.900 0.106 0.000 1.212 251 G CA -0.688 44.576 45.100 0.273 0.000 0.874 251 G HN 0.646 nan 8.290 nan 0.000 0.561 252 P HA -0.044 nan 4.420 nan 0.000 0.219 252 P C 1.670 178.984 177.300 0.023 0.000 1.146 252 P CA 1.831 64.933 63.100 0.003 0.000 0.808 252 P CB 0.167 31.844 31.700 -0.040 0.000 0.779 253 T N -6.255 108.322 114.554 0.037 0.000 3.054 253 T HA 0.411 4.761 4.350 0.000 0.000 0.255 253 T C 1.416 176.148 174.700 0.054 0.000 1.035 253 T CA 0.245 62.368 62.100 0.040 0.000 0.941 253 T CB -0.613 68.276 68.868 0.036 0.000 1.026 253 T HN 0.195 nan 8.240 nan 0.000 0.533 254 G N 2.250 111.094 108.800 0.073 0.000 2.179 254 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 254 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 254 G C 0.847 175.794 174.900 0.079 0.000 1.010 254 G CA 0.480 45.626 45.100 0.076 0.000 0.736 254 G HN 0.598 nan 8.290 nan 0.000 0.513 255 R N -0.502 120.055 120.500 0.095 0.000 2.307 255 R HA 0.594 4.934 4.340 0.000 0.000 0.200 255 R C 1.056 177.424 176.300 0.113 0.000 0.893 255 R CA 0.864 57.019 56.100 0.091 0.000 1.042 255 R CB 0.692 31.040 30.300 0.080 0.000 1.059 255 R HN 0.696 nan 8.270 nan 0.000 0.530 256 A N 0.630 123.552 122.820 0.170 0.000 2.515 256 A HA 0.879 5.199 4.320 0.000 0.000 0.296 256 A C -1.487 176.201 177.584 0.173 0.000 1.094 256 A CA -0.567 51.581 52.037 0.184 0.000 0.718 256 A CB 1.836 21.029 19.000 0.321 0.000 1.307 256 A HN 0.144 nan 8.150 nan 0.000 0.408 257 A N -0.476 122.310 122.820 -0.057 0.000 2.566 257 A HA 1.002 5.322 4.320 0.000 0.000 0.292 257 A C -0.515 176.671 177.584 -0.664 0.000 1.112 257 A CA -0.048 51.831 52.037 -0.264 0.000 0.707 257 A CB 1.396 20.341 19.000 -0.091 0.000 1.302 257 A HN 2.601 nan 8.150 nan 0.000 0.409 258 A N 0.443 122.770 122.820 -0.822 0.000 2.515 258 A HA 0.745 5.065 4.320 0.000 0.000 0.298 258 A C -0.714 176.631 177.584 -0.399 0.000 1.059 258 A CA -0.483 51.061 52.037 -0.822 0.000 0.698 258 A CB 0.737 18.753 19.000 -1.640 0.000 1.289 258 A HN 0.877 nan 8.150 nan 0.000 0.404 259 L N 0.709 121.761 121.223 -0.284 0.000 2.657 259 L HA 0.334 4.674 4.340 0.000 0.000 0.240 259 L C 2.039 178.837 176.870 -0.119 0.000 1.151 259 L CA 0.147 54.894 54.840 -0.156 0.000 0.831 259 L CB 0.794 42.771 42.059 -0.137 0.000 1.539 259 L HN 0.975 nan 8.230 nan 0.000 0.511 260 S N -0.437 115.225 115.700 -0.064 0.000 2.474 260 S HA -0.152 4.318 4.470 0.000 0.000 0.235 260 S C 1.261 175.841 174.600 -0.032 0.000 0.997 260 S CA 1.031 59.216 58.200 -0.025 0.000 0.949 260 S CB -0.718 62.478 63.200 -0.007 0.000 0.766 260 S HN 0.818 nan 8.310 nan 0.000 0.517 261 N N 2.034 120.693 118.700 -0.069 0.000 2.571 261 N HA -0.082 4.658 4.740 0.000 0.000 0.189 261 N C 0.140 175.612 175.510 -0.064 0.000 1.154 261 N CA 0.728 53.737 53.050 -0.068 0.000 0.907 261 N CB -1.095 37.333 38.487 -0.099 0.000 0.977 261 N HN 0.353 nan 8.380 nan 0.000 0.449 262 N N -0.851 117.798 118.700 -0.085 0.000 2.778 262 N HA -0.178 4.562 4.740 0.000 0.000 0.249 262 N C -1.126 174.303 175.510 -0.135 0.000 1.069 262 N CA 0.573 53.578 53.050 -0.074 0.000 0.831 262 N CB -1.522 37.028 38.487 0.104 0.000 1.142 262 N HN 0.440 nan 8.380 nan 0.000 0.573 263 L N 0.930 122.046 121.223 -0.178 0.000 2.268 263 L HA 0.460 4.800 4.340 0.000 0.000 0.289 263 L C 0.914 177.640 176.870 -0.239 0.000 1.064 263 L CA -0.341 54.411 54.840 -0.147 0.000 0.824 263 L CB 0.873 42.853 42.059 -0.130 0.000 1.202 263 L HN 0.122 nan 8.230 nan 0.000 0.433 264 A N 4.999 127.688 122.820 -0.218 0.000 2.388 264 A HA 0.674 4.994 4.320 0.000 0.000 0.257 264 A C -0.555 176.966 177.584 -0.105 0.000 1.095 264 A CA -0.194 51.679 52.037 -0.274 0.000 0.791 264 A CB 0.496 19.444 19.000 -0.086 0.000 1.029 264 A HN 0.563 nan 8.150 nan 0.000 0.489 265 L N 3.032 124.190 121.223 -0.107 0.000 2.354 265 L HA 0.567 4.907 4.340 0.000 0.000 0.264 265 L C -2.171 174.704 176.870 0.009 0.000 1.008 265 L CA -1.595 53.235 54.840 -0.017 0.000 0.819 265 L CB 2.357 44.420 42.059 0.006 0.000 1.339 265 L HN 0.485 nan 8.230 nan 0.000 0.420 266 P HA 0.199 nan 4.420 nan 0.000 0.272 266 P C -0.820 176.508 177.300 0.048 0.000 1.223 266 P CA 0.003 63.137 63.100 0.057 0.000 0.784 266 P CB 0.688 32.426 31.700 0.063 0.000 0.923 267 I N 2.930 123.532 120.570 0.053 0.000 2.291 267 I HA 0.240 4.410 4.170 0.000 0.000 0.290 267 I C 0.458 176.604 176.117 0.048 0.000 1.050 267 I CA -0.412 60.916 61.300 0.045 0.000 1.245 267 I CB 0.137 38.166 38.000 0.047 0.000 1.405 267 I HN 0.084 nan 8.210 nan 0.000 0.478 268 L N 4.739 125.991 121.223 0.049 0.000 2.344 268 L HA 0.537 4.877 4.340 0.000 0.000 0.272 268 L C 1.254 178.149 176.870 0.041 0.000 1.035 268 L CA -0.397 54.476 54.840 0.055 0.000 0.807 268 L CB 1.828 43.933 42.059 0.076 0.000 1.237 268 L HN 0.630 nan 8.230 nan 0.000 0.442 269 A N 0.321 123.164 122.820 0.037 0.000 2.169 269 A HA 0.044 4.364 4.320 0.000 0.000 0.212 269 A C 0.278 177.860 177.584 -0.002 0.000 1.153 269 A CA 0.437 52.484 52.037 0.016 0.000 0.756 269 A CB -0.189 18.821 19.000 0.015 0.000 0.813 269 A HN 0.704 nan 8.150 nan 0.000 0.471 270 D N 0.808 121.221 120.400 0.021 0.000 2.256 270 D HA 0.453 5.093 4.640 0.000 0.000 0.240 270 D C -0.659 175.596 176.300 -0.075 0.000 1.062 270 D CA 0.049 54.028 54.000 -0.034 0.000 0.832 270 D CB 1.244 42.076 40.800 0.054 0.000 1.135 270 D HN 0.382 nan 8.370 nan 0.000 0.484 271 E N 1.115 121.175 120.200 -0.233 0.000 2.238 271 E HA 0.422 4.772 4.350 0.000 0.000 0.267 271 E C -0.929 175.331 176.600 -0.566 0.000 0.887 271 E CA -0.751 55.510 56.400 -0.232 0.000 0.769 271 E CB 1.827 31.494 29.700 -0.055 0.000 1.187 271 E HN 0.362 nan 8.360 nan 0.000 0.416 272 H N 0.539 119.299 119.070 -0.517 0.000 2.622 272 H HA 0.506 5.062 4.556 0.000 0.000 0.363 272 H C -1.296 173.547 175.328 -0.808 0.000 1.151 272 H CA -0.452 55.283 56.048 -0.522 0.000 1.184 272 H CB 1.032 30.544 29.762 -0.415 0.000 1.643 272 H HN 0.376 nan 8.280 nan 0.000 0.531 273 Y N -0.293 119.930 120.300 -0.129 0.000 2.562 273 Y HA 0.501 5.051 4.550 0.000 0.000 0.345 273 Y C -0.850 175.040 175.900 -0.016 0.000 1.045 273 Y CA -1.099 56.964 58.100 -0.061 0.000 1.028 273 Y CB 1.550 39.887 38.460 -0.205 0.000 1.297 273 Y HN 0.318 nan 8.280 nan 0.000 0.463 274 V N 3.189 123.224 119.914 0.203 0.000 2.513 274 V HA 0.329 4.449 4.120 0.000 0.000 0.299 274 V C -0.765 175.256 176.094 -0.121 0.000 1.035 274 V CA -0.824 61.488 62.300 0.021 0.000 0.889 274 V CB 1.795 33.617 31.823 -0.001 0.000 0.988 274 V HN 0.564 nan 8.190 nan 0.000 0.440 275 L N 5.025 126.093 121.223 -0.258 0.000 2.295 275 L HA 0.528 4.869 4.340 0.000 0.000 0.288 275 L C 1.050 177.505 176.870 -0.693 0.000 1.079 275 L CA 0.617 55.110 54.840 -0.578 0.000 0.830 275 L CB 0.735 42.528 42.059 -0.443 0.000 1.200 275 L HN 0.752 nan 8.230 nan 0.000 0.438 276 A N 3.753 126.021 122.820 -0.921 0.000 1.984 276 A HA 0.576 4.896 4.320 0.000 0.000 0.214 276 A C 0.949 178.259 177.584 -0.455 0.000 1.173 276 A CA 0.780 52.239 52.037 -0.965 0.000 0.673 276 A CB -0.265 17.812 19.000 -1.538 0.000 0.830 276 A HN 0.752 nan 8.150 nan 0.000 0.453 277 G N -2.444 106.159 108.800 -0.329 0.000 2.706 277 G HA2 0.628 4.588 3.960 0.000 0.000 0.297 277 G HA3 0.628 4.588 3.960 0.000 0.000 0.297 277 G C -0.125 174.663 174.900 -0.187 0.000 1.403 277 G CA -0.010 45.012 45.100 -0.131 0.000 0.954 277 G HN 1.583 nan 8.290 nan 0.000 0.500 278 G N -0.248 108.459 108.800 -0.154 0.000 2.661 278 G HA2 0.304 4.264 3.960 0.000 0.000 0.685 278 G HA3 0.304 4.264 3.960 0.000 0.000 0.685 278 G C -0.225 174.583 174.900 -0.155 0.000 1.298 278 G CA -0.205 44.803 45.100 -0.153 0.000 0.855 278 G HN 1.435 nan 8.290 nan 0.000 0.560 279 S N 0.227 115.857 115.700 -0.117 0.000 2.480 279 S HA 0.735 5.205 4.470 0.000 0.000 0.286 279 S C 0.815 175.371 174.600 -0.072 0.000 1.180 279 S CA 0.264 58.411 58.200 -0.088 0.000 1.075 279 S CB 1.472 64.635 63.200 -0.063 0.000 0.996 279 S HN 1.883 nan 8.310 nan 0.000 0.487 280 A N 2.908 125.693 122.820 -0.059 0.000 2.445 280 A HA 0.606 4.926 4.320 0.000 0.000 0.242 280 A C 0.962 178.553 177.584 0.011 0.000 1.075 280 A CA -0.004 52.025 52.037 -0.014 0.000 0.777 280 A CB -0.203 18.796 19.000 -0.002 0.000 1.013 280 A HN 0.879 nan 8.150 nan 0.000 0.493 281 G N -0.195 108.631 108.800 0.043 0.000 2.531 281 G HA2 0.559 4.519 3.960 0.000 0.000 0.253 281 G HA3 0.559 4.519 3.960 0.000 0.000 0.253 281 G C 0.442 175.373 174.900 0.051 0.000 1.439 281 G CA -0.051 45.077 45.100 0.046 0.000 1.056 281 G HN 1.534 nan 8.290 nan 0.000 0.555 282 A N -0.539 122.313 122.820 0.053 0.000 2.488 282 A HA 0.535 4.855 4.320 0.000 0.000 0.249 282 A C 0.556 178.182 177.584 0.070 0.000 1.083 282 A CA 0.052 52.120 52.037 0.051 0.000 0.768 282 A CB 0.089 19.115 19.000 0.044 0.000 1.017 282 A HN 0.555 nan 8.150 nan 0.000 0.496 283 R N 1.247 121.788 120.500 0.069 0.000 2.668 283 R HA 0.407 4.747 4.340 0.000 0.000 0.279 283 R C -0.281 176.059 176.300 0.066 0.000 0.976 283 R CA -0.733 55.422 56.100 0.092 0.000 0.978 283 R CB 1.127 31.487 30.300 0.099 0.000 1.133 283 R HN 0.905 nan 8.270 nan 0.000 0.484 284 D N 0.457 120.902 120.400 0.074 0.000 2.469 284 D HA -0.022 4.618 4.640 0.000 0.000 0.278 284 D C 0.305 176.588 176.300 -0.029 0.000 1.231 284 D CA -0.270 53.744 54.000 0.023 0.000 1.075 284 D CB 0.434 41.251 40.800 0.028 0.000 1.121 284 D HN 0.500 nan 8.370 nan 0.000 0.571 285 E N -1.219 118.942 120.200 -0.065 0.000 2.338 285 E HA -0.082 4.268 4.350 0.000 0.000 0.197 285 E C 1.814 178.321 176.600 -0.156 0.000 1.007 285 E CA 0.465 56.812 56.400 -0.088 0.000 0.849 285 E CB -0.002 29.652 29.700 -0.078 0.000 0.774 285 E HN 0.337 nan 8.360 nan 0.000 0.506 286 R N -0.403 119.926 120.500 -0.284 0.000 2.299 286 R HA 0.060 4.400 4.340 0.000 0.000 0.197 286 R C 1.135 177.227 176.300 -0.347 0.000 0.971 286 R CA 0.523 56.322 56.100 -0.501 0.000 1.030 286 R CB 0.372 29.967 30.300 -1.176 0.000 0.932 286 R HN 0.177 nan 8.270 nan 0.000 0.477 287 G N 0.126 108.861 108.800 -0.109 0.000 2.137 287 G HA2 -0.188 3.772 3.960 0.000 0.000 0.237 287 G HA3 -0.188 3.772 3.960 0.000 0.000 0.237 287 G C -0.700 174.387 174.900 0.312 0.000 1.002 287 G CA -0.340 44.807 45.100 0.079 0.000 0.702 287 G HN 0.130 nan 8.290 nan 0.000 0.515 288 W N 0.984 122.311 121.300 0.046 0.000 2.520 288 W HA 0.645 5.305 4.660 0.000 0.000 0.323 288 W C 0.542 177.090 176.519 0.050 0.000 1.062 288 W CA -1.950 55.430 57.345 0.059 0.000 1.215 288 W CB 0.615 30.117 29.460 0.070 0.000 1.340 288 W HN 0.203 nan 8.180 nan 0.000 0.516 289 E N 0.328 120.685 120.200 0.263 0.000 2.404 289 E HA 0.119 4.469 4.350 0.000 0.000 0.261 289 E C 0.847 177.542 176.600 0.159 0.000 1.074 289 E CA 0.451 56.954 56.400 0.172 0.000 0.917 289 E CB 0.880 30.666 29.700 0.143 0.000 0.965 289 E HN 0.369 nan 8.360 nan 0.000 0.433 290 T N -1.760 112.862 114.554 0.113 0.000 3.174 290 T HA 0.146 4.496 4.350 0.000 0.000 0.269 290 T C -0.365 174.353 174.700 0.029 0.000 1.017 290 T CA -0.516 61.629 62.100 0.075 0.000 0.899 290 T CB 0.199 69.113 68.868 0.077 0.000 1.077 290 T HN 0.287 nan 8.240 nan 0.000 0.552 291 D N 0.204 120.633 120.400 0.048 0.000 2.966 291 D HA 0.288 4.928 4.640 0.000 0.000 0.222 291 D C 0.776 177.109 176.300 0.055 0.000 1.292 291 D CA -0.734 53.321 54.000 0.092 0.000 0.907 291 D CB 1.380 42.261 40.800 0.136 0.000 1.621 291 D HN 0.032 nan 8.370 nan 0.000 0.557 292 L N 2.606 123.831 121.223 0.002 0.000 2.265 292 L HA -0.015 4.325 4.340 0.000 0.000 0.215 292 L C 1.908 178.796 176.870 0.031 0.000 1.117 292 L CA 0.760 55.490 54.840 -0.183 0.000 0.782 292 L CB -0.152 41.622 42.059 -0.476 0.000 0.914 292 L HN 0.453 nan 8.230 nan 0.000 0.441 293 L N -0.029 121.224 121.223 0.050 0.000 2.599 293 L HA 0.166 4.506 4.340 0.000 0.000 0.230 293 L C 1.315 178.281 176.870 0.161 0.000 1.141 293 L CA -0.618 54.280 54.840 0.096 0.000 0.877 293 L CB -0.479 41.605 42.059 0.042 0.000 1.009 293 L HN 0.103 nan 8.230 nan 0.000 0.447 294 A N 0.339 123.241 122.820 0.136 0.000 2.540 294 A HA 0.363 4.683 4.320 0.000 0.000 0.239 294 A C 1.487 179.128 177.584 0.094 0.000 1.061 294 A CA 0.771 52.878 52.037 0.116 0.000 0.758 294 A CB -0.194 18.868 19.000 0.104 0.000 0.991 294 A HN 0.585 nan 8.150 nan 0.000 0.502 295 G N 0.951 109.792 108.800 0.070 0.000 2.176 295 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 295 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 295 G C 0.574 175.482 174.900 0.013 0.000 0.979 295 G CA 0.564 45.684 45.100 0.034 0.000 0.641 295 G HN 0.862 nan 8.290 nan 0.000 0.530 296 L N 0.054 121.301 121.223 0.040 0.000 2.585 296 L HA 0.455 4.795 4.340 0.000 0.000 0.226 296 L C 2.055 178.784 176.870 -0.235 0.000 1.113 296 L CA 0.766 55.588 54.840 -0.030 0.000 0.876 296 L CB 0.134 42.264 42.059 0.117 0.000 1.072 296 L HN 1.033 nan 8.230 nan 0.000 0.468 297 G N -0.185 108.518 108.800 -0.161 0.000 2.134 297 G HA2 -0.251 3.709 3.960 0.000 0.000 0.209 297 G HA3 -0.251 3.709 3.960 0.000 0.000 0.209 297 G C 0.032 174.733 174.900 -0.333 0.000 0.993 297 G CA -0.459 44.498 45.100 -0.239 0.000 0.669 297 G HN 0.125 nan 8.290 nan 0.000 0.519 298 F N 0.000 119.927 119.950 -0.039 0.000 2.286 298 F HA 0.000 4.527 4.527 0.000 0.000 0.279 298 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 298 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 298 F HN 0.000 nan 8.300 nan 0.000 0.574