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 2yyt_1_C DATA FIRST_RESID 6 DATA SEQUENCE PFIVALDFPS KQEVERFLRP FAGTPLFVKV GMELYYQEGP AIVAFLKEQG DATA SEQUENCE HAVFLDLKLH DIPNTVKQAM KGLARVGADL VNVHAAGGRR MMEAAIEGLD DATA SEQUENCE AGTPSGRMRP RCIAVTQLTS TDERMLHEEL WISRPLVETV AHYAALAKES DATA SEQUENCE GLDGVVCSAN EAAFIKERCG ASFLAVTXXX XXXXXXXXXX XXXVTPRKAR DATA SEQUENCE ALGSDYIVIG RSLTRAADPL RTYARLQHEW N 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 176.886 177.300 -0.690 0.000 1.155 6 P CA 0.000 62.607 63.100 -0.822 0.000 0.800 6 P CB 0.000 30.675 31.700 -1.709 0.000 0.726 7 F N 1.539 121.475 119.950 -0.023 0.000 2.443 7 F HA 0.541 5.062 4.527 -0.009 0.000 0.335 7 F C 0.619 176.490 175.800 0.118 0.000 1.104 7 F CA -0.773 57.257 58.000 0.049 0.000 1.013 7 F CB 1.636 40.715 39.000 0.132 0.000 1.136 7 F HN -0.248 nan 8.300 nan 0.000 0.470 8 I N 4.076 124.735 120.570 0.149 0.000 2.420 8 I HA 0.259 4.424 4.170 -0.008 0.000 0.282 8 I C -0.972 175.131 176.117 -0.023 0.000 1.019 8 I CA -0.841 60.396 61.300 -0.105 0.000 1.130 8 I CB 1.551 39.332 38.000 -0.364 0.000 1.262 8 I HN 0.201 nan 8.210 nan 0.000 0.454 9 V N 5.932 125.827 119.914 -0.032 0.000 2.405 9 V HA 0.234 4.349 4.120 -0.008 0.000 0.264 9 V C 0.934 176.972 176.094 -0.093 0.000 1.048 9 V CA -0.498 61.771 62.300 -0.052 0.000 0.966 9 V CB 1.013 32.781 31.823 -0.091 0.000 1.015 9 V HN 0.817 nan 8.190 nan 0.000 0.477 10 A N 6.635 129.387 122.820 -0.114 0.000 2.444 10 A HA 0.424 4.739 4.320 -0.008 0.000 0.287 10 A C 0.446 177.916 177.584 -0.190 0.000 1.195 10 A CA -0.286 51.659 52.037 -0.153 0.000 0.858 10 A CB -0.363 18.542 19.000 -0.158 0.000 1.117 10 A HN 0.894 nan 8.150 nan 0.000 0.521 11 L N 2.938 124.092 121.223 -0.114 0.000 2.650 11 L HA 0.062 4.397 4.340 -0.008 0.000 0.239 11 L C -0.302 176.517 176.870 -0.086 0.000 1.412 11 L CA -0.239 54.594 54.840 -0.011 0.000 1.219 11 L CB -0.595 41.543 42.059 0.132 0.000 1.534 11 L HN 0.516 nan 8.230 nan 0.000 0.430 12 D N 1.444 121.647 120.400 -0.328 0.000 2.545 12 D HA 0.199 4.834 4.640 -0.008 0.000 0.227 12 D C -0.324 175.666 176.300 -0.518 0.000 1.150 12 D CA 0.541 54.340 54.000 -0.335 0.000 1.046 12 D CB -0.008 40.603 40.800 -0.314 0.000 1.098 12 D HN 0.032 nan 8.370 nan 0.000 0.502 13 F N 1.232 121.122 119.950 -0.100 0.000 2.546 13 F HA 0.310 4.830 4.527 -0.013 0.000 0.320 13 F C -1.355 174.413 175.800 -0.053 0.000 1.076 13 F CA -2.174 55.780 58.000 -0.075 0.000 0.928 13 F CB 1.887 40.851 39.000 -0.060 0.000 1.189 13 F HN -0.035 nan 8.300 nan 0.000 0.465 14 P HA 0.096 nan 4.420 nan 0.000 0.255 14 P C -0.810 176.527 177.300 0.063 0.000 1.357 14 P CA 0.345 63.489 63.100 0.074 0.000 0.839 14 P CB 0.261 31.991 31.700 0.050 0.000 1.356 15 S N -2.031 113.716 115.700 0.080 0.000 2.586 15 S HA 0.212 4.677 4.470 -0.008 0.000 0.277 15 S C 0.494 175.085 174.600 -0.015 0.000 1.131 15 S CA -0.921 57.291 58.200 0.020 0.000 0.848 15 S CB 1.516 64.717 63.200 0.001 0.000 1.091 15 S HN -0.121 nan 8.310 nan 0.000 0.453 16 K N 0.304 120.670 120.400 -0.058 0.000 2.209 16 K HA -0.137 4.178 4.320 -0.008 0.000 0.204 16 K C 1.871 178.364 176.600 -0.179 0.000 1.048 16 K CA 1.610 57.820 56.287 -0.128 0.000 0.940 16 K CB -0.256 32.148 32.500 -0.161 0.000 0.729 16 K HN 0.600 nan 8.250 nan 0.000 0.451 17 Q N 1.191 120.913 119.800 -0.129 0.000 1.985 17 Q HA -0.194 4.141 4.340 -0.008 0.000 0.207 17 Q C 1.563 177.473 176.000 -0.148 0.000 0.996 17 Q CA 2.384 58.112 55.803 -0.124 0.000 0.851 17 Q CB 0.033 28.726 28.738 -0.075 0.000 0.921 17 Q HN 0.380 nan 8.270 nan 0.000 0.418 18 E N -0.922 119.182 120.200 -0.160 0.000 2.204 18 E HA -0.142 4.203 4.350 -0.008 0.000 0.194 18 E C 2.002 178.247 176.600 -0.592 0.000 0.989 18 E CA 1.075 57.290 56.400 -0.308 0.000 0.824 18 E CB 0.020 29.590 29.700 -0.218 0.000 0.756 18 E HN 0.162 nan 8.360 nan 0.000 0.477 19 V N 1.544 121.216 119.914 -0.405 0.000 2.237 19 V HA -0.295 3.820 4.120 -0.008 0.000 0.245 19 V C 2.391 178.435 176.094 -0.082 0.000 1.046 19 V CA 2.181 64.318 62.300 -0.271 0.000 1.007 19 V CB -0.505 31.309 31.823 -0.015 0.000 0.638 19 V HN 0.270 nan 8.190 nan 0.000 0.445 20 E N 0.042 120.188 120.200 -0.089 0.000 2.114 20 E HA -0.321 4.024 4.350 -0.008 0.000 0.199 20 E C 2.439 179.065 176.600 0.042 0.000 1.008 20 E CA 1.960 58.371 56.400 0.019 0.000 0.810 20 E CB -0.176 29.404 29.700 -0.200 0.000 0.739 20 E HN 0.448 nan 8.360 nan 0.000 0.456 21 R N -0.468 119.998 120.500 -0.057 0.000 2.073 21 R HA -0.179 4.156 4.340 -0.008 0.000 0.234 21 R C 2.326 178.627 176.300 0.002 0.000 1.134 21 R CA 1.636 57.714 56.100 -0.036 0.000 0.952 21 R CB -0.484 29.774 30.300 -0.069 0.000 0.850 21 R HN 0.282 nan 8.270 nan 0.000 0.433 22 F N 1.238 121.073 119.950 -0.192 0.000 2.171 22 F HA -0.082 4.439 4.527 -0.009 0.000 0.300 22 F C 1.633 177.508 175.800 0.126 0.000 1.090 22 F CA 1.296 59.254 58.000 -0.071 0.000 1.293 22 F CB -0.118 38.748 39.000 -0.222 0.000 1.013 22 F HN 0.003 nan 8.300 nan 0.000 0.486 23 L N -0.294 120.887 121.223 -0.070 0.000 2.395 23 L HA -0.053 4.282 4.340 -0.008 0.000 0.218 23 L C 2.525 179.439 176.870 0.075 0.000 1.130 23 L CA 0.506 55.336 54.840 -0.015 0.000 0.826 23 L CB -0.620 41.532 42.059 0.154 0.000 0.941 23 L HN 0.089 nan 8.230 nan 0.000 0.451 24 R N 0.993 121.510 120.500 0.027 0.000 2.136 24 R HA -0.204 4.131 4.340 -0.008 0.000 0.242 24 R C -0.421 175.843 176.300 -0.060 0.000 1.131 24 R CA 2.425 58.530 56.100 0.008 0.000 0.937 24 R CB -1.203 29.092 30.300 -0.008 0.000 0.863 24 R HN 0.267 nan 8.270 nan 0.000 0.435 25 P HA -0.140 nan 4.420 nan 0.000 0.225 25 P C 0.352 177.405 177.300 -0.412 0.000 1.148 25 P CA 1.259 64.168 63.100 -0.319 0.000 0.779 25 P CB -0.018 31.410 31.700 -0.454 0.000 0.780 26 F N -0.019 119.846 119.950 -0.142 0.000 2.692 26 F HA 0.323 4.845 4.527 -0.009 0.000 0.303 26 F C 2.312 178.120 175.800 0.014 0.000 1.114 26 F CA -0.023 57.930 58.000 -0.079 0.000 1.361 26 F CB -0.780 38.127 39.000 -0.155 0.000 1.063 26 F HN -0.069 nan 8.300 nan 0.000 0.550 27 A N 0.145 123.011 122.820 0.076 0.000 2.019 27 A HA -0.041 4.274 4.320 -0.008 0.000 0.219 27 A C 2.434 180.011 177.584 -0.012 0.000 1.164 27 A CA 1.792 53.838 52.037 0.015 0.000 0.644 27 A CB -0.979 18.013 19.000 -0.014 0.000 0.805 27 A HN 0.413 nan 8.150 nan 0.000 0.449 28 G N -2.268 106.532 108.800 0.001 0.000 3.159 28 G HA2 0.339 4.294 3.960 -0.008 0.000 0.232 28 G HA3 0.339 4.294 3.960 -0.008 0.000 0.232 28 G C 0.227 175.151 174.900 0.040 0.000 1.116 28 G CA 0.655 45.754 45.100 -0.002 0.000 0.767 28 G HN 0.314 nan 8.290 nan 0.000 0.547 29 T N 2.953 117.573 114.554 0.110 0.000 2.977 29 T HA 0.437 4.782 4.350 -0.008 0.000 0.346 29 T C -2.818 172.049 174.700 0.278 0.000 1.140 29 T CA -1.171 61.046 62.100 0.196 0.000 1.040 29 T CB 2.333 71.350 68.868 0.249 0.000 1.046 29 T HN -0.120 nan 8.240 nan 0.000 0.494 30 P HA 0.274 nan 4.420 nan 0.000 0.266 30 P C -0.656 176.801 177.300 0.261 0.000 1.195 30 P CA -0.163 63.070 63.100 0.221 0.000 0.768 30 P CB 0.610 32.368 31.700 0.096 0.000 0.838 31 L N 1.912 123.341 121.223 0.342 0.000 2.327 31 L HA 0.521 4.856 4.340 -0.008 0.000 0.258 31 L C -0.419 176.566 176.870 0.190 0.000 1.024 31 L CA -0.939 53.932 54.840 0.052 0.000 0.825 31 L CB 1.911 43.719 42.059 -0.419 0.000 1.386 31 L HN 0.313 nan 8.230 nan 0.000 0.417 32 F N 3.391 123.348 119.950 0.012 0.000 2.361 32 F HA 0.545 5.067 4.527 -0.009 0.000 0.364 32 F C -0.186 175.612 175.800 -0.003 0.000 1.120 32 F CA -1.007 57.013 58.000 0.034 0.000 1.102 32 F CB 1.207 40.244 39.000 0.062 0.000 1.183 32 F HN 0.224 nan 8.300 nan 0.000 0.476 33 V N 3.373 123.429 119.914 0.236 0.000 2.769 33 V HA 0.559 4.674 4.120 -0.008 0.000 0.312 33 V C -1.087 174.994 176.094 -0.022 0.000 1.058 33 V CA -0.976 61.333 62.300 0.016 0.000 0.952 33 V CB 1.865 33.682 31.823 -0.009 0.000 1.019 33 V HN 0.780 nan 8.190 nan 0.000 0.445 34 K N 2.366 122.709 120.400 -0.096 0.000 2.274 34 K HA 0.716 5.031 4.320 -0.008 0.000 0.262 34 K C -1.577 174.908 176.600 -0.192 0.000 0.961 34 K CA -0.652 55.519 56.287 -0.193 0.000 0.833 34 K CB 1.961 34.311 32.500 -0.251 0.000 1.102 34 K HN 0.713 nan 8.250 nan 0.000 0.436 35 V N 4.085 123.858 119.914 -0.234 0.000 2.328 35 V HA 0.372 4.487 4.120 -0.008 0.000 0.278 35 V C 0.702 176.635 176.094 -0.268 0.000 1.021 35 V CA -0.689 61.515 62.300 -0.160 0.000 0.838 35 V CB 1.053 32.838 31.823 -0.063 0.000 0.999 35 V HN 0.965 nan 8.190 nan 0.000 0.447 36 G N 3.779 112.440 108.800 -0.232 0.000 2.588 36 G HA2 0.382 4.337 3.960 -0.008 0.000 0.281 36 G HA3 0.382 4.337 3.960 -0.008 0.000 0.281 36 G C 0.949 175.693 174.900 -0.259 0.000 1.236 36 G CA -0.427 44.511 45.100 -0.270 0.000 0.969 36 G HN 0.812 nan 8.290 nan 0.000 0.504 37 M N -1.268 118.122 119.600 -0.350 0.000 2.394 37 M HA 0.128 4.603 4.480 -0.008 0.000 0.264 37 M C 1.841 177.776 176.300 -0.608 0.000 1.073 37 M CA 1.761 56.663 55.300 -0.663 0.000 1.111 37 M CB -0.241 31.887 32.600 -0.786 0.000 1.401 37 M HN 0.656 nan 8.290 nan 0.000 0.448 38 E N 1.288 121.322 120.200 -0.277 0.000 2.047 38 E HA -0.196 4.149 4.350 -0.008 0.000 0.191 38 E C 2.039 178.598 176.600 -0.068 0.000 0.987 38 E CA 1.278 57.599 56.400 -0.132 0.000 0.799 38 E CB -0.046 29.605 29.700 -0.082 0.000 0.752 38 E HN 0.540 nan 8.360 nan 0.000 0.449 39 L N 0.227 121.416 121.223 -0.057 0.000 2.072 39 L HA -0.134 4.201 4.340 -0.008 0.000 0.205 39 L C 2.241 179.137 176.870 0.043 0.000 1.079 39 L CA 1.676 56.520 54.840 0.006 0.000 0.752 39 L CB -0.813 41.262 42.059 0.027 0.000 0.906 39 L HN 0.229 nan 8.230 nan 0.000 0.436 40 Y N -1.353 118.891 120.300 -0.093 0.000 2.293 40 Y HA -0.246 4.305 4.550 0.000 0.000 0.291 40 Y C 1.975 177.969 175.900 0.156 0.000 1.137 40 Y CA 1.522 59.616 58.100 -0.010 0.000 1.202 40 Y CB -0.217 38.208 38.460 -0.058 0.000 0.990 40 Y HN 0.267 nan 8.280 nan 0.000 0.537 41 Y N -0.103 120.179 120.300 -0.029 0.000 2.561 41 Y HA -0.062 4.479 4.550 -0.015 0.000 0.291 41 Y C 2.034 177.866 175.900 -0.113 0.000 1.141 41 Y CA 0.613 58.661 58.100 -0.086 0.000 1.303 41 Y CB -0.563 37.894 38.460 -0.005 0.000 1.015 41 Y HN 0.353 nan 8.280 nan 0.000 0.547 42 Q N -1.005 118.826 119.800 0.052 0.000 2.396 42 Q HA -0.008 4.327 4.340 -0.008 0.000 0.220 42 Q C 1.403 177.375 176.000 -0.047 0.000 0.900 42 Q CA 0.451 56.255 55.803 0.003 0.000 0.925 42 Q CB 0.463 29.209 28.738 0.013 0.000 1.065 42 Q HN 0.251 nan 8.270 nan 0.000 0.535 43 E N -0.026 120.127 120.200 -0.078 0.000 2.364 43 E HA 0.132 4.477 4.350 -0.008 0.000 0.196 43 E C 0.892 177.394 176.600 -0.164 0.000 0.990 43 E CA 0.739 57.086 56.400 -0.089 0.000 0.886 43 E CB 0.679 30.357 29.700 -0.036 0.000 0.866 43 E HN 0.322 nan 8.360 nan 0.000 0.493 44 G N 2.200 110.776 108.800 -0.373 0.000 2.752 44 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.234 44 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.234 44 G C -1.839 172.830 174.900 -0.386 0.000 1.367 44 G CA -0.016 44.767 45.100 -0.528 0.000 0.879 44 G HN 0.042 nan 8.290 nan 0.000 0.563 45 P HA -0.010 nan 4.420 nan 0.000 0.231 45 P C 1.699 179.090 177.300 0.152 0.000 1.158 45 P CA 2.080 65.304 63.100 0.206 0.000 0.763 45 P CB -0.250 31.561 31.700 0.186 0.000 0.805 46 A N 0.317 123.179 122.820 0.071 0.000 1.930 46 A HA -0.160 4.155 4.320 -0.008 0.000 0.217 46 A C 2.134 179.799 177.584 0.136 0.000 1.175 46 A CA 1.190 53.276 52.037 0.082 0.000 0.627 46 A CB -1.464 17.555 19.000 0.032 0.000 0.815 46 A HN 0.177 nan 8.150 nan 0.000 0.443 47 I N -0.217 120.434 120.570 0.136 0.000 2.361 47 I HA -0.158 4.006 4.170 -0.008 0.000 0.251 47 I C 2.125 178.403 176.117 0.267 0.000 1.133 47 I CA 1.284 62.698 61.300 0.190 0.000 1.413 47 I CB -0.062 38.037 38.000 0.165 0.000 1.073 47 I HN 0.100 nan 8.210 nan 0.000 0.424 48 V N 0.819 120.882 119.914 0.250 0.000 2.453 48 V HA -0.172 3.943 4.120 -0.008 0.000 0.247 48 V C 2.690 178.888 176.094 0.174 0.000 1.048 48 V CA 1.447 63.871 62.300 0.207 0.000 1.049 48 V CB -1.323 30.610 31.823 0.182 0.000 0.672 48 V HN 0.537 nan 8.190 nan 0.000 0.457 49 A N 0.016 122.939 122.820 0.172 0.000 1.877 49 A HA -0.249 4.066 4.320 -0.008 0.000 0.216 49 A C 2.102 179.776 177.584 0.150 0.000 1.186 49 A CA 2.075 54.192 52.037 0.134 0.000 0.620 49 A CB -0.732 18.342 19.000 0.123 0.000 0.822 49 A HN 0.509 nan 8.150 nan 0.000 0.443 50 F N 0.812 120.798 119.950 0.061 0.000 2.046 50 F HA -0.208 4.318 4.527 -0.002 0.000 0.297 50 F C 1.966 177.812 175.800 0.076 0.000 1.123 50 F CA 2.042 60.077 58.000 0.058 0.000 1.199 50 F CB -0.560 38.476 39.000 0.060 0.000 0.972 50 F HN 0.150 nan 8.300 nan 0.000 0.474 51 L N 0.123 121.400 121.223 0.089 0.000 2.043 51 L HA -0.273 4.062 4.340 -0.008 0.000 0.212 51 L C 2.549 179.396 176.870 -0.039 0.000 1.075 51 L CA 1.375 56.236 54.840 0.036 0.000 0.752 51 L CB -0.819 41.363 42.059 0.204 0.000 0.891 51 L HN 0.095 nan 8.230 nan 0.000 0.432 52 K N 0.281 120.677 120.400 -0.008 0.000 2.097 52 K HA -0.137 4.178 4.320 -0.008 0.000 0.205 52 K C 1.919 178.454 176.600 -0.109 0.000 1.050 52 K CA 1.230 57.498 56.287 -0.032 0.000 0.938 52 K CB -0.293 32.214 32.500 0.011 0.000 0.718 52 K HN 0.451 nan 8.250 nan 0.000 0.442 53 E N 0.799 120.918 120.200 -0.135 0.000 2.110 53 E HA -0.148 4.197 4.350 -0.008 0.000 0.193 53 E C 1.885 178.329 176.600 -0.260 0.000 0.988 53 E CA 0.668 56.973 56.400 -0.160 0.000 0.804 53 E CB 0.075 29.703 29.700 -0.120 0.000 0.745 53 E HN 0.233 nan 8.360 nan 0.000 0.458 54 Q N -0.611 118.938 119.800 -0.418 0.000 2.437 54 Q HA -0.061 4.274 4.340 -0.008 0.000 0.210 54 Q C 1.252 176.899 176.000 -0.589 0.000 0.972 54 Q CA 1.090 56.582 55.803 -0.518 0.000 0.903 54 Q CB 0.538 28.910 28.738 -0.610 0.000 0.967 54 Q HN 0.480 nan 8.270 nan 0.000 0.486 55 G N 0.988 109.534 108.800 -0.423 0.000 2.131 55 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.223 55 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.223 55 G C -0.139 174.586 174.900 -0.293 0.000 0.990 55 G CA -0.134 44.777 45.100 -0.314 0.000 0.671 55 G HN 0.352 nan 8.290 nan 0.000 0.521 56 H N 0.170 119.207 119.070 -0.055 0.000 2.482 56 H HA 0.703 5.254 4.556 -0.009 0.000 0.344 56 H C 0.674 176.007 175.328 0.009 0.000 1.151 56 H CA 0.201 56.240 56.048 -0.015 0.000 1.300 56 H CB 1.602 31.358 29.762 -0.009 0.000 1.494 56 H HN 0.527 nan 8.280 nan 0.000 0.542 57 A N 2.223 125.141 122.820 0.163 0.000 2.327 57 A HA 0.480 4.795 4.320 -0.008 0.000 0.283 57 A C -0.180 177.584 177.584 0.299 0.000 1.127 57 A CA -0.537 51.542 52.037 0.070 0.000 0.810 57 A CB 0.445 19.290 19.000 -0.259 0.000 1.066 57 A HN 0.402 nan 8.150 nan 0.000 0.492 58 V N 2.619 122.693 119.914 0.266 0.000 2.459 58 V HA 0.411 4.526 4.120 -0.008 0.000 0.295 58 V C -0.869 175.469 176.094 0.408 0.000 1.029 58 V CA -0.406 62.081 62.300 0.311 0.000 0.874 58 V CB 1.431 33.354 31.823 0.168 0.000 0.985 58 V HN 0.767 nan 8.190 nan 0.000 0.438 59 F N 6.058 126.067 119.950 0.098 0.000 2.332 59 F HA 0.521 5.045 4.527 -0.005 0.000 0.368 59 F C -0.439 175.300 175.800 -0.102 0.000 1.110 59 F CA -1.682 56.288 58.000 -0.050 0.000 1.087 59 F CB 0.868 39.669 39.000 -0.333 0.000 1.235 59 F HN 0.352 nan 8.300 nan 0.000 0.470 60 L N 6.170 127.427 121.223 0.058 0.000 2.356 60 L HA 0.141 4.476 4.340 -0.008 0.000 0.282 60 L C -0.293 176.354 176.870 -0.372 0.000 1.132 60 L CA -0.261 54.441 54.840 -0.231 0.000 0.923 60 L CB -0.098 41.841 42.059 -0.199 0.000 1.278 60 L HN 0.525 nan 8.230 nan 0.000 0.436 61 D N 4.428 124.382 120.400 -0.743 0.000 2.494 61 D HA 0.163 4.798 4.640 -0.008 0.000 0.217 61 D C 0.578 176.654 176.300 -0.372 0.000 1.153 61 D CA -0.057 53.508 54.000 -0.726 0.000 0.954 61 D CB 0.535 40.652 40.800 -1.138 0.000 1.034 61 D HN 0.419 nan 8.370 nan 0.000 0.518 62 L N 2.078 123.171 121.223 -0.216 0.000 2.731 62 L HA 0.241 4.576 4.340 -0.008 0.000 0.240 62 L C 0.639 177.498 176.870 -0.019 0.000 1.120 62 L CA -0.459 54.314 54.840 -0.112 0.000 0.913 62 L CB -0.137 41.901 42.059 -0.035 0.000 1.213 62 L HN 0.233 nan 8.230 nan 0.000 0.515 63 K N 1.711 122.076 120.400 -0.058 0.000 4.040 63 K HA -0.185 4.130 4.320 -0.008 0.000 0.279 63 K C -0.680 175.973 176.600 0.089 0.000 0.890 63 K CA 0.076 56.314 56.287 -0.082 0.000 0.782 63 K CB -1.340 31.058 32.500 -0.170 0.000 1.613 63 K HN 0.056 nan 8.250 nan 0.000 0.440 64 L N 1.388 122.666 121.223 0.092 0.000 2.490 64 L HA 0.110 4.445 4.340 -0.008 0.000 0.274 64 L C 0.749 177.775 176.870 0.259 0.000 1.201 64 L CA 0.932 55.868 54.840 0.160 0.000 0.869 64 L CB 0.287 42.411 42.059 0.107 0.000 1.123 64 L HN 0.345 nan 8.230 nan 0.000 0.484 65 H N 2.686 121.850 119.070 0.157 0.000 3.059 65 H HA 0.330 4.881 4.556 -0.008 0.000 0.302 65 H C -1.453 173.925 175.328 0.083 0.000 1.264 65 H CA -0.365 55.773 56.048 0.150 0.000 1.615 65 H CB 0.661 30.546 29.762 0.205 0.000 1.795 65 H HN 0.706 nan 8.280 nan 0.000 0.556 66 D N 2.925 123.463 120.400 0.230 0.000 2.825 66 D HA 0.144 4.779 4.640 -0.008 0.000 0.327 66 D C -0.007 176.354 176.300 0.101 0.000 1.277 66 D CA -0.531 53.530 54.000 0.101 0.000 0.950 66 D CB 2.071 42.914 40.800 0.071 0.000 1.438 66 D HN 0.543 nan 8.370 nan 0.000 0.526 67 I N -1.184 119.420 120.570 0.057 0.000 2.754 67 I HA 0.241 4.406 4.170 -0.008 0.000 0.285 67 I C -1.704 174.442 176.117 0.048 0.000 1.166 67 I CA -1.228 60.101 61.300 0.048 0.000 1.417 67 I CB 0.532 38.549 38.000 0.029 0.000 1.382 67 I HN 0.136 nan 8.210 nan 0.000 0.588 68 P HA -0.271 nan 4.420 nan 0.000 0.218 68 P C 1.292 178.610 177.300 0.031 0.000 1.165 68 P CA 1.907 65.028 63.100 0.034 0.000 0.922 68 P CB -0.149 31.566 31.700 0.025 0.000 0.794 69 N N -1.566 117.150 118.700 0.026 0.000 2.223 69 N HA -0.117 4.618 4.740 -0.008 0.000 0.185 69 N C 1.398 176.923 175.510 0.026 0.000 1.016 69 N CA 1.673 54.737 53.050 0.023 0.000 0.863 69 N CB -0.251 38.247 38.487 0.018 0.000 0.983 69 N HN 0.117 nan 8.380 nan 0.000 0.429 70 T N 0.497 115.069 114.554 0.030 0.000 2.737 70 T HA -0.036 4.309 4.350 -0.008 0.000 0.265 70 T C 2.070 176.795 174.700 0.041 0.000 1.038 70 T CA 0.878 62.998 62.100 0.032 0.000 1.144 70 T CB -0.232 68.656 68.868 0.032 0.000 0.866 70 T HN 0.015 nan 8.240 nan 0.000 0.434 71 V N 1.807 121.750 119.914 0.048 0.000 2.407 71 V HA -0.180 3.935 4.120 -0.008 0.000 0.248 71 V C 2.491 178.611 176.094 0.042 0.000 1.055 71 V CA 1.659 63.991 62.300 0.054 0.000 1.049 71 V CB -0.559 31.301 31.823 0.062 0.000 0.662 71 V HN 0.459 nan 8.190 nan 0.000 0.455 72 K N -0.333 120.088 120.400 0.035 0.000 2.026 72 K HA -0.221 4.094 4.320 -0.008 0.000 0.208 72 K C 2.270 178.887 176.600 0.028 0.000 1.048 72 K CA 1.470 57.774 56.287 0.028 0.000 0.929 72 K CB -0.100 32.414 32.500 0.024 0.000 0.713 72 K HN 0.347 nan 8.250 nan 0.000 0.439 73 Q N 0.024 119.842 119.800 0.029 0.000 2.167 73 Q HA -0.061 4.274 4.340 -0.008 0.000 0.202 73 Q C 2.025 178.046 176.000 0.035 0.000 0.970 73 Q CA 1.445 57.265 55.803 0.029 0.000 0.855 73 Q CB -0.266 28.488 28.738 0.026 0.000 0.911 73 Q HN 0.444 nan 8.270 nan 0.000 0.438 74 A N 0.467 123.311 122.820 0.040 0.000 1.897 74 A HA -0.105 4.210 4.320 -0.008 0.000 0.215 74 A C 2.064 179.674 177.584 0.044 0.000 1.181 74 A CA 1.174 53.240 52.037 0.049 0.000 0.620 74 A CB -0.266 18.769 19.000 0.058 0.000 0.821 74 A HN 0.181 nan 8.150 nan 0.000 0.443 75 M N -0.199 119.424 119.600 0.037 0.000 2.175 75 M HA -0.093 4.382 4.480 -0.008 0.000 0.264 75 M C 2.039 178.356 176.300 0.028 0.000 1.063 75 M CA 1.776 57.094 55.300 0.030 0.000 1.119 75 M CB -1.065 31.552 32.600 0.027 0.000 1.377 75 M HN 0.590 nan 8.290 nan 0.000 0.415 76 K N -0.113 120.304 120.400 0.028 0.000 2.057 76 K HA -0.114 4.201 4.320 -0.008 0.000 0.207 76 K C 1.962 178.581 176.600 0.031 0.000 1.049 76 K CA 1.652 57.954 56.287 0.026 0.000 0.931 76 K CB -0.341 32.174 32.500 0.024 0.000 0.714 76 K HN 0.355 nan 8.250 nan 0.000 0.440 77 G N 1.097 109.920 108.800 0.038 0.000 2.408 77 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.217 77 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.217 77 G C 1.435 176.366 174.900 0.051 0.000 1.150 77 G CA 0.442 45.570 45.100 0.048 0.000 0.776 77 G HN 0.216 nan 8.290 nan 0.000 0.542 78 L N 0.530 121.777 121.223 0.041 0.000 2.291 78 L HA 0.039 4.374 4.340 -0.008 0.000 0.214 78 L C 3.229 180.113 176.870 0.024 0.000 1.120 78 L CA 0.653 55.507 54.840 0.024 0.000 0.799 78 L CB -0.297 41.759 42.059 -0.005 0.000 0.925 78 L HN 0.335 nan 8.230 nan 0.000 0.446 79 A N 0.239 123.075 122.820 0.026 0.000 1.872 79 A HA -0.189 4.126 4.320 -0.008 0.000 0.214 79 A C 2.431 180.031 177.584 0.027 0.000 1.187 79 A CA 1.123 53.174 52.037 0.023 0.000 0.614 79 A CB -0.444 18.567 19.000 0.019 0.000 0.826 79 A HN 0.257 nan 8.150 nan 0.000 0.442 80 R N -0.335 120.184 120.500 0.032 0.000 2.105 80 R HA -0.117 4.218 4.340 -0.008 0.000 0.239 80 R C 1.938 178.264 176.300 0.044 0.000 1.135 80 R CA 1.660 57.781 56.100 0.034 0.000 0.967 80 R CB -0.407 29.915 30.300 0.036 0.000 0.861 80 R HN 0.319 nan 8.270 nan 0.000 0.442 81 V N -0.721 119.226 119.914 0.056 0.000 2.332 81 V HA -0.120 3.995 4.120 -0.008 0.000 0.248 81 V C 1.437 177.570 176.094 0.065 0.000 1.055 81 V CA 2.014 64.359 62.300 0.075 0.000 1.038 81 V CB -0.216 31.665 31.823 0.097 0.000 0.651 81 V HN 0.775 nan 8.190 nan 0.000 0.450 82 G N -1.308 107.521 108.800 0.048 0.000 2.157 82 G HA2 0.110 4.065 3.960 -0.008 0.000 0.114 82 G HA3 0.110 4.065 3.960 -0.008 0.000 0.114 82 G C -0.035 174.891 174.900 0.044 0.000 1.041 82 G CA -0.133 44.992 45.100 0.042 0.000 0.714 82 G HN 0.893 nan 8.290 nan 0.000 0.492 83 A N -0.106 122.737 122.820 0.038 0.000 2.340 83 A HA 0.654 4.969 4.320 -0.008 0.000 0.268 83 A C 0.878 178.492 177.584 0.051 0.000 1.100 83 A CA 0.362 52.429 52.037 0.050 0.000 0.803 83 A CB 0.520 19.537 19.000 0.029 0.000 1.043 83 A HN 0.148 nan 8.150 nan 0.000 0.488 84 D N -0.224 120.226 120.400 0.083 0.000 2.423 84 D HA 0.196 4.831 4.640 -0.008 0.000 0.208 84 D C -0.547 175.782 176.300 0.048 0.000 1.068 84 D CA 0.600 54.619 54.000 0.032 0.000 0.860 84 D CB 0.690 41.469 40.800 -0.034 0.000 0.992 84 D HN 0.316 nan 8.370 nan 0.000 0.504 85 L N 1.053 122.354 121.223 0.130 0.000 2.565 85 L HA 0.326 4.661 4.340 -0.008 0.000 0.261 85 L C -1.220 175.766 176.870 0.194 0.000 0.932 85 L CA -0.886 53.990 54.840 0.061 0.000 0.878 85 L CB 1.941 43.959 42.059 -0.067 0.000 1.333 85 L HN -0.167 nan 8.230 nan 0.000 0.409 86 V N 1.586 121.564 119.914 0.107 0.000 3.141 86 V HA 0.896 5.011 4.120 -0.008 0.000 0.312 86 V C -1.136 175.047 176.094 0.149 0.000 1.157 86 V CA -0.366 62.038 62.300 0.173 0.000 1.041 86 V CB 2.170 34.033 31.823 0.067 0.000 1.071 86 V HN 1.106 nan 8.190 nan 0.000 0.441 87 N N 0.312 119.102 118.700 0.151 0.000 2.525 87 N HA 0.840 5.575 4.740 -0.008 0.000 0.270 87 N C -0.822 174.691 175.510 0.005 0.000 1.321 87 N CA -0.134 52.960 53.050 0.074 0.000 0.797 87 N CB 1.880 40.455 38.487 0.147 0.000 1.529 87 N HN 1.721 nan 8.380 nan 0.000 0.491 88 V N -4.315 115.575 119.914 -0.040 0.000 3.202 88 V HA 0.593 4.708 4.120 -0.008 0.000 0.306 88 V C -1.067 174.949 176.094 -0.130 0.000 1.283 88 V CA -0.898 61.373 62.300 -0.048 0.000 1.065 88 V CB 1.822 33.647 31.823 0.003 0.000 1.079 88 V HN 0.806 nan 8.190 nan 0.000 0.448 89 H N 1.107 120.144 119.070 -0.055 0.000 2.604 89 H HA 0.601 5.151 4.556 -0.009 0.000 0.306 89 H C 1.125 176.344 175.328 -0.181 0.000 1.075 89 H CA 0.461 56.426 56.048 -0.138 0.000 1.357 89 H CB 2.066 31.611 29.762 -0.361 0.000 1.426 89 H HN 1.027 nan 8.280 nan 0.000 0.470 90 A N 3.858 126.698 122.820 0.034 0.000 2.024 90 A HA -0.155 4.160 4.320 -0.008 0.000 0.220 90 A C 2.333 179.762 177.584 -0.259 0.000 1.164 90 A CA 1.492 53.477 52.037 -0.085 0.000 0.643 90 A CB -0.443 18.548 19.000 -0.015 0.000 0.806 90 A HN 0.771 nan 8.150 nan 0.000 0.451 91 A N -0.491 122.224 122.820 -0.175 0.000 2.131 91 A HA 0.107 4.422 4.320 -0.008 0.000 0.220 91 A C 2.159 179.605 177.584 -0.230 0.000 1.158 91 A CA 1.593 53.511 52.037 -0.198 0.000 0.665 91 A CB -1.095 17.897 19.000 -0.014 0.000 0.795 91 A HN 0.751 nan 8.150 nan 0.000 0.460 92 G N -1.138 107.470 108.800 -0.321 0.000 2.598 92 G HA2 0.397 4.352 3.960 -0.008 0.000 0.215 92 G HA3 0.397 4.352 3.960 -0.008 0.000 0.215 92 G C 0.950 175.834 174.900 -0.027 0.000 1.131 92 G CA 0.647 45.692 45.100 -0.092 0.000 0.785 92 G HN 1.720 nan 8.290 nan 0.000 0.539 93 G N -0.954 107.786 108.800 -0.101 0.000 2.675 93 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.686 93 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.686 93 G C 0.431 175.289 174.900 -0.070 0.000 1.215 93 G CA 0.287 45.337 45.100 -0.084 0.000 0.777 93 G HN 0.429 nan 8.290 nan 0.000 0.638 94 R N 0.617 121.073 120.500 -0.073 0.000 2.103 94 R HA -0.171 4.164 4.340 -0.008 0.000 0.242 94 R C 2.613 178.897 176.300 -0.027 0.000 1.142 94 R CA 2.293 58.360 56.100 -0.055 0.000 0.960 94 R CB -0.225 30.043 30.300 -0.054 0.000 0.858 94 R HN 0.505 nan 8.270 nan 0.000 0.439 95 R N 0.764 121.254 120.500 -0.016 0.000 2.073 95 R HA -0.100 4.235 4.340 -0.008 0.000 0.234 95 R C 2.215 178.518 176.300 0.005 0.000 1.134 95 R CA 2.159 58.258 56.100 -0.003 0.000 0.952 95 R CB -0.635 29.667 30.300 0.004 0.000 0.850 95 R HN 0.388 nan 8.270 nan 0.000 0.433 96 M N -0.780 118.825 119.600 0.009 0.000 2.132 96 M HA -0.154 4.321 4.480 -0.008 0.000 0.263 96 M C 1.879 178.189 176.300 0.017 0.000 1.065 96 M CA 1.735 57.049 55.300 0.023 0.000 1.122 96 M CB -0.038 32.587 32.600 0.042 0.000 1.365 96 M HN 0.239 nan 8.290 nan 0.000 0.411 97 M N -0.128 119.473 119.600 0.002 0.000 2.117 97 M HA -0.225 4.250 4.480 -0.008 0.000 0.262 97 M C 1.765 178.070 176.300 0.007 0.000 1.065 97 M CA 1.800 57.101 55.300 0.002 0.000 1.114 97 M CB -0.631 31.963 32.600 -0.010 0.000 1.361 97 M HN 0.308 nan 8.290 nan 0.000 0.408 98 E N 0.510 120.712 120.200 0.003 0.000 2.077 98 E HA -0.170 4.175 4.350 -0.008 0.000 0.193 98 E C 2.072 178.678 176.600 0.010 0.000 0.989 98 E CA 1.333 57.736 56.400 0.006 0.000 0.800 98 E CB -0.205 29.496 29.700 0.001 0.000 0.746 98 E HN 0.517 nan 8.360 nan 0.000 0.452 99 A N 1.474 124.301 122.820 0.013 0.000 1.969 99 A HA -0.050 4.265 4.320 -0.008 0.000 0.218 99 A C 2.379 179.974 177.584 0.019 0.000 1.169 99 A CA 1.432 53.479 52.037 0.016 0.000 0.635 99 A CB -0.488 18.523 19.000 0.019 0.000 0.810 99 A HN 0.283 nan 8.150 nan 0.000 0.445 100 A N 0.341 123.173 122.820 0.020 0.000 1.877 100 A HA -0.096 4.219 4.320 -0.008 0.000 0.216 100 A C 1.968 179.563 177.584 0.018 0.000 1.186 100 A CA 1.669 53.719 52.037 0.022 0.000 0.620 100 A CB -0.506 18.508 19.000 0.023 0.000 0.822 100 A HN 0.400 nan 8.150 nan 0.000 0.443 101 I N 0.410 120.989 120.570 0.015 0.000 2.208 101 I HA -0.235 3.929 4.170 -0.008 0.000 0.245 101 I C 2.312 178.436 176.117 0.013 0.000 1.097 101 I CA 1.603 62.911 61.300 0.013 0.000 1.363 101 I CB -1.767 36.241 38.000 0.014 0.000 1.051 101 I HN 0.496 nan 8.210 nan 0.000 0.413 102 E N 0.848 121.056 120.200 0.013 0.000 2.031 102 E HA -0.171 4.174 4.350 -0.008 0.000 0.193 102 E C 2.345 178.953 176.600 0.013 0.000 0.994 102 E CA 1.302 57.709 56.400 0.012 0.000 0.800 102 E CB -0.522 29.185 29.700 0.012 0.000 0.752 102 E HN 0.555 nan 8.360 nan 0.000 0.447 103 G N 1.572 110.382 108.800 0.016 0.000 2.469 103 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.220 103 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.220 103 G C 1.606 176.516 174.900 0.017 0.000 1.136 103 G CA 0.753 45.864 45.100 0.018 0.000 0.759 103 G HN 0.069 nan 8.290 nan 0.000 0.562 104 L N 0.260 121.492 121.223 0.015 0.000 2.027 104 L HA -0.036 4.299 4.340 -0.008 0.000 0.206 104 L C 2.579 179.455 176.870 0.011 0.000 1.074 104 L CA 1.220 56.068 54.840 0.013 0.000 0.745 104 L CB -0.403 41.663 42.059 0.011 0.000 0.898 104 L HN 0.090 nan 8.230 nan 0.000 0.433 105 D N 0.404 120.810 120.400 0.010 0.000 2.117 105 D HA -0.162 4.473 4.640 -0.008 0.000 0.197 105 D C 2.220 178.525 176.300 0.009 0.000 0.987 105 D CA 1.557 55.562 54.000 0.008 0.000 0.829 105 D CB -0.025 40.780 40.800 0.008 0.000 0.961 105 D HN 0.311 nan 8.370 nan 0.000 0.460 106 A N 0.569 123.396 122.820 0.011 0.000 2.019 106 A HA -0.013 4.302 4.320 -0.008 0.000 0.219 106 A C 2.132 179.723 177.584 0.013 0.000 1.164 106 A CA 1.776 53.819 52.037 0.011 0.000 0.644 106 A CB -0.524 18.483 19.000 0.013 0.000 0.805 106 A HN 0.292 nan 8.150 nan 0.000 0.449 107 G N -1.641 107.167 108.800 0.014 0.000 3.337 107 G HA2 0.388 4.343 3.960 -0.008 0.000 0.246 107 G HA3 0.388 4.343 3.960 -0.008 0.000 0.246 107 G C 0.105 175.013 174.900 0.013 0.000 1.131 107 G CA 0.381 45.490 45.100 0.016 0.000 0.773 107 G HN 0.277 nan 8.290 nan 0.000 0.544 108 T N 2.221 116.781 114.554 0.010 0.000 2.792 108 T HA 0.471 4.816 4.350 -0.008 0.000 0.280 108 T C -2.614 172.090 174.700 0.006 0.000 0.990 108 T CA -0.938 61.166 62.100 0.007 0.000 0.960 108 T CB 2.397 71.268 68.868 0.005 0.000 0.939 108 T HN -0.124 nan 8.240 nan 0.000 0.439 109 P HA 0.143 nan 4.420 nan 0.000 0.268 109 P C -0.103 177.199 177.300 0.002 0.000 1.205 109 P CA -0.225 62.877 63.100 0.004 0.000 0.771 109 P CB 0.436 32.138 31.700 0.003 0.000 0.858 110 S N 2.180 117.881 115.700 0.002 0.000 2.558 110 S HA 0.288 4.753 4.470 -0.008 0.000 0.293 110 S C 1.524 176.124 174.600 0.000 0.000 1.292 110 S CA 1.153 59.354 58.200 0.002 0.000 1.063 110 S CB -0.921 62.280 63.200 0.002 0.000 0.831 110 S HN 0.862 nan 8.310 nan 0.000 0.499 111 G N 4.832 113.632 108.800 -0.000 0.000 2.729 111 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.216 111 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.216 111 G C 0.316 175.215 174.900 -0.003 0.000 1.252 111 G CA 0.229 45.328 45.100 -0.001 0.000 0.751 111 G HN 0.953 nan 8.290 nan 0.000 0.527 112 R N 1.227 121.725 120.500 -0.003 0.000 2.784 112 R HA 0.519 4.854 4.340 -0.008 0.000 0.266 112 R C 0.619 176.915 176.300 -0.006 0.000 1.044 112 R CA -0.058 56.038 56.100 -0.006 0.000 1.151 112 R CB 0.048 30.345 30.300 -0.006 0.000 1.037 112 R HN 0.361 nan 8.270 nan 0.000 0.478 113 M N 4.008 123.602 119.600 -0.009 0.000 2.233 113 M HA 0.233 4.708 4.480 -0.008 0.000 0.355 113 M C 0.310 176.604 176.300 -0.010 0.000 1.191 113 M CA -0.320 54.974 55.300 -0.010 0.000 1.101 113 M CB 1.439 34.031 32.600 -0.014 0.000 1.592 113 M HN 0.603 nan 8.290 nan 0.000 0.461 114 R N 2.654 123.150 120.500 -0.006 0.000 2.738 114 R HA 0.398 4.732 4.340 -0.008 0.000 0.268 114 R C -2.705 173.589 176.300 -0.010 0.000 1.062 114 R CA -1.241 54.856 56.100 -0.004 0.000 1.158 114 R CB -0.712 29.588 30.300 0.000 0.000 1.046 114 R HN 0.255 nan 8.270 nan 0.000 0.493 115 P HA 0.088 nan 4.420 nan 0.000 0.271 115 P C -0.640 176.650 177.300 -0.017 0.000 1.216 115 P CA -0.177 62.917 63.100 -0.011 0.000 0.776 115 P CB 0.624 32.327 31.700 0.005 0.000 0.881 116 R N 1.270 121.749 120.500 -0.035 0.000 2.784 116 R HA 0.313 4.647 4.340 -0.008 0.000 0.266 116 R C -0.338 175.927 176.300 -0.058 0.000 1.044 116 R CA 0.223 56.291 56.100 -0.054 0.000 1.151 116 R CB 0.171 30.418 30.300 -0.090 0.000 1.037 116 R HN 0.487 nan 8.270 nan 0.000 0.478 117 C N 5.011 124.271 119.300 -0.066 0.000 2.505 117 C HA 0.555 5.010 4.460 -0.008 0.000 0.342 117 C C -0.436 174.501 174.990 -0.089 0.000 1.121 117 C CA -0.614 58.370 59.018 -0.057 0.000 1.306 117 C CB -0.440 27.290 27.740 -0.018 0.000 1.897 117 C HN 0.816 nan 8.230 nan 0.000 0.446 118 I N 3.278 123.774 120.570 -0.123 0.000 2.910 118 I HA 0.986 5.151 4.170 -0.008 0.000 0.310 118 I C -0.051 176.016 176.117 -0.083 0.000 1.043 118 I CA -0.652 60.555 61.300 -0.155 0.000 1.053 118 I CB 1.961 39.812 38.000 -0.248 0.000 1.242 118 I HN 0.687 nan 8.210 nan 0.000 0.452 119 A N 2.847 125.626 122.820 -0.068 0.000 2.355 119 A HA 0.731 5.046 4.320 -0.008 0.000 0.324 119 A C -0.662 176.916 177.584 -0.009 0.000 1.117 119 A CA -0.668 51.355 52.037 -0.023 0.000 0.785 119 A CB 1.622 20.638 19.000 0.026 0.000 1.254 119 A HN 0.539 nan 8.150 nan 0.000 0.453 120 V N 2.257 122.148 119.914 -0.038 0.000 2.530 120 V HA 0.286 4.400 4.120 -0.008 0.000 0.282 120 V C 1.469 177.648 176.094 0.142 0.000 1.048 120 V CA 0.698 62.995 62.300 -0.004 0.000 0.997 120 V CB 0.909 32.630 31.823 -0.171 0.000 0.987 120 V HN 1.205 nan 8.190 nan 0.000 0.477 121 T N 2.408 117.062 114.554 0.168 0.000 3.207 121 T HA 0.174 4.519 4.350 -0.008 0.000 0.229 121 T C 0.363 175.169 174.700 0.177 0.000 0.999 121 T CA -0.006 62.243 62.100 0.249 0.000 1.386 121 T CB 0.199 69.168 68.868 0.169 0.000 1.130 121 T HN 0.455 nan 8.240 nan 0.000 0.435 122 Q N 1.001 120.844 119.800 0.071 0.000 2.340 122 Q HA 0.544 4.879 4.340 -0.008 0.000 0.268 122 Q C -0.695 175.351 176.000 0.077 0.000 1.031 122 Q CA -0.444 55.385 55.803 0.043 0.000 0.804 122 Q CB 2.318 31.035 28.738 -0.036 0.000 1.286 122 Q HN 0.501 nan 8.270 nan 0.000 0.448 123 L N 1.298 122.585 121.223 0.107 0.000 2.516 123 L HA -0.081 4.254 4.340 -0.008 0.000 0.288 123 L C 1.916 178.820 176.870 0.056 0.000 1.246 123 L CA 0.544 55.440 54.840 0.093 0.000 0.844 123 L CB 0.048 42.172 42.059 0.107 0.000 1.106 123 L HN 0.810 nan 8.230 nan 0.000 0.509 124 T N -3.420 111.160 114.554 0.044 0.000 2.929 124 T HA -0.143 4.202 4.350 -0.008 0.000 0.271 124 T C 1.509 176.224 174.700 0.026 0.000 1.085 124 T CA 1.088 63.207 62.100 0.032 0.000 1.125 124 T CB -0.274 68.609 68.868 0.025 0.000 0.874 124 T HN 0.746 nan 8.240 nan 0.000 0.494 125 S N 0.130 115.847 115.700 0.029 0.000 2.593 125 S HA 0.130 4.595 4.470 -0.008 0.000 0.217 125 S C 0.686 175.300 174.600 0.025 0.000 0.966 125 S CA -0.474 57.740 58.200 0.023 0.000 0.914 125 S CB -0.493 62.720 63.200 0.021 0.000 0.776 125 S HN 0.430 nan 8.310 nan 0.000 0.523 126 T N 4.406 118.977 114.554 0.029 0.000 2.729 126 T HA 0.381 4.726 4.350 -0.008 0.000 0.296 126 T C -0.266 174.446 174.700 0.021 0.000 0.928 126 T CA -0.561 61.555 62.100 0.027 0.000 1.045 126 T CB 0.808 69.694 68.868 0.030 0.000 0.902 126 T HN 0.595 nan 8.240 nan 0.000 0.500 127 D N 1.981 122.394 120.400 0.022 0.000 2.478 127 D HA 0.238 4.873 4.640 -0.008 0.000 0.263 127 D C 1.126 177.442 176.300 0.026 0.000 1.153 127 D CA -0.824 53.187 54.000 0.019 0.000 1.038 127 D CB 0.732 41.542 40.800 0.016 0.000 1.120 127 D HN 0.241 nan 8.370 nan 0.000 0.564 128 E N -0.450 119.762 120.200 0.020 0.000 2.058 128 E HA -0.246 4.099 4.350 -0.008 0.000 0.194 128 E C 1.844 178.482 176.600 0.064 0.000 0.997 128 E CA 1.214 57.630 56.400 0.027 0.000 0.801 128 E CB -0.143 29.555 29.700 -0.002 0.000 0.746 128 E HN 0.393 nan 8.360 nan 0.000 0.450 129 R N 1.154 121.687 120.500 0.056 0.000 2.103 129 R HA -0.133 4.202 4.340 -0.008 0.000 0.242 129 R C 2.229 178.603 176.300 0.124 0.000 1.142 129 R CA 1.733 57.890 56.100 0.094 0.000 0.960 129 R CB -0.568 29.768 30.300 0.060 0.000 0.858 129 R HN 0.211 nan 8.270 nan 0.000 0.439 130 M N -0.800 118.849 119.600 0.082 0.000 2.099 130 M HA -0.111 4.364 4.480 -0.008 0.000 0.262 130 M C 1.794 178.146 176.300 0.086 0.000 1.067 130 M CA 1.547 56.888 55.300 0.068 0.000 1.124 130 M CB -0.190 32.435 32.600 0.042 0.000 1.353 130 M HN 0.329 nan 8.290 nan 0.000 0.410 131 L N 0.020 121.297 121.223 0.090 0.000 2.042 131 L HA -0.246 4.089 4.340 -0.008 0.000 0.210 131 L C 2.285 179.249 176.870 0.157 0.000 1.076 131 L CA 2.216 57.114 54.840 0.096 0.000 0.749 131 L CB -0.977 41.122 42.059 0.068 0.000 0.893 131 L HN 0.422 nan 8.230 nan 0.000 0.432 132 H N -0.355 118.761 119.070 0.076 0.000 2.267 132 H HA -0.111 4.440 4.556 -0.009 0.000 0.302 132 H C 2.174 177.614 175.328 0.186 0.000 1.056 132 H CA 2.387 58.496 56.048 0.102 0.000 1.269 132 H CB -0.075 29.726 29.762 0.065 0.000 1.385 132 H HN 0.413 nan 8.280 nan 0.000 0.501 133 E N -0.412 119.865 120.200 0.127 0.000 2.106 133 E HA -0.118 4.227 4.350 -0.008 0.000 0.192 133 E C 2.144 178.794 176.600 0.083 0.000 0.984 133 E CA 1.287 57.749 56.400 0.104 0.000 0.806 133 E CB 0.159 29.936 29.700 0.127 0.000 0.750 133 E HN 0.633 nan 8.360 nan 0.000 0.458 134 E N 0.252 120.476 120.200 0.039 0.000 2.065 134 E HA 0.020 4.365 4.350 -0.008 0.000 0.191 134 E C 2.066 178.607 176.600 -0.099 0.000 0.960 134 E CA 0.334 56.696 56.400 -0.064 0.000 0.824 134 E CB 0.127 29.808 29.700 -0.032 0.000 0.793 134 E HN 0.143 nan 8.360 nan 0.000 0.459 135 L N -0.432 120.802 121.223 0.018 0.000 2.395 135 L HA -0.016 4.319 4.340 -0.008 0.000 0.218 135 L C 0.115 177.098 176.870 0.189 0.000 1.130 135 L CA -0.023 54.850 54.840 0.056 0.000 0.826 135 L CB -0.134 41.974 42.059 0.081 0.000 0.941 135 L HN 0.373 nan 8.230 nan 0.000 0.451 136 W N 0.192 121.476 121.300 -0.027 0.000 4.435 136 W HA -0.220 4.436 4.660 -0.007 0.000 0.351 136 W C -0.007 176.504 176.519 -0.013 0.000 1.319 136 W CA -0.131 57.184 57.345 -0.050 0.000 0.791 136 W CB -2.182 27.256 29.460 -0.037 0.000 2.419 136 W HN 0.018 nan 8.180 nan 0.000 1.406 137 I N 1.017 121.703 120.570 0.193 0.000 2.325 137 I HA 0.093 4.258 4.170 -0.008 0.000 0.291 137 I C 1.159 177.337 176.117 0.101 0.000 1.019 137 I CA -0.014 61.366 61.300 0.134 0.000 1.302 137 I CB 0.924 38.995 38.000 0.118 0.000 1.401 137 I HN -0.238 nan 8.210 nan 0.000 0.485 138 S N 7.056 122.794 115.700 0.064 0.000 2.738 138 S HA 0.353 4.818 4.470 -0.008 0.000 0.227 138 S C -0.184 174.445 174.600 0.048 0.000 1.311 138 S CA -0.601 57.636 58.200 0.061 0.000 1.249 138 S CB -0.634 62.572 63.200 0.010 0.000 1.030 138 S HN 0.423 nan 8.310 nan 0.000 0.512 139 R N 1.135 121.665 120.500 0.051 0.000 2.668 139 R HA 0.435 4.770 4.340 -0.008 0.000 0.272 139 R C -3.268 173.051 176.300 0.032 0.000 1.019 139 R CA -2.347 53.770 56.100 0.029 0.000 0.894 139 R CB -0.022 30.284 30.300 0.010 0.000 1.228 139 R HN 0.042 nan 8.270 nan 0.000 0.460 140 P HA -0.087 nan 4.420 nan 0.000 0.269 140 P C 1.014 178.321 177.300 0.012 0.000 1.200 140 P CA -0.226 62.880 63.100 0.009 0.000 0.779 140 P CB 0.580 32.278 31.700 -0.003 0.000 0.841 141 L N 3.984 125.208 121.223 0.001 0.000 2.046 141 L HA -0.167 4.168 4.340 -0.008 0.000 0.208 141 L C 2.061 178.936 176.870 0.008 0.000 1.077 141 L CA 1.817 56.654 54.840 -0.005 0.000 0.747 141 L CB -1.298 40.757 42.059 -0.007 0.000 0.896 141 L HN 0.313 nan 8.230 nan 0.000 0.432 142 V N -2.706 117.209 119.914 0.003 0.000 2.287 142 V HA -0.289 3.825 4.120 -0.008 0.000 0.248 142 V C 2.213 178.406 176.094 0.164 0.000 1.053 142 V CA 2.095 64.406 62.300 0.019 0.000 1.027 142 V CB -1.281 30.466 31.823 -0.127 0.000 0.646 142 V HN 0.577 nan 8.190 nan 0.000 0.447 143 E N 0.541 120.826 120.200 0.142 0.000 2.072 143 E HA -0.133 4.212 4.350 -0.008 0.000 0.191 143 E C 2.356 179.064 176.600 0.181 0.000 0.985 143 E CA 1.738 58.264 56.400 0.209 0.000 0.801 143 E CB -0.454 29.320 29.700 0.123 0.000 0.750 143 E HN 0.699 nan 8.360 nan 0.000 0.452 144 T N 1.021 115.629 114.554 0.090 0.000 2.759 144 T HA -0.129 4.216 4.350 -0.008 0.000 0.269 144 T C 2.113 176.808 174.700 -0.007 0.000 1.042 144 T CA 1.000 63.112 62.100 0.020 0.000 1.140 144 T CB -0.170 68.629 68.868 -0.116 0.000 0.864 144 T HN -0.020 nan 8.240 nan 0.000 0.455 145 V N 1.544 121.481 119.914 0.037 0.000 2.358 145 V HA -0.129 3.986 4.120 -0.008 0.000 0.246 145 V C 2.871 179.079 176.094 0.190 0.000 1.047 145 V CA 1.632 63.983 62.300 0.085 0.000 1.035 145 V CB -1.142 30.751 31.823 0.116 0.000 0.658 145 V HN 0.525 nan 8.190 nan 0.000 0.452 146 A N -0.556 122.404 122.820 0.233 0.000 1.930 146 A HA -0.280 4.035 4.320 -0.008 0.000 0.217 146 A C 2.103 179.777 177.584 0.148 0.000 1.175 146 A CA 2.202 54.317 52.037 0.131 0.000 0.627 146 A CB -0.794 18.215 19.000 0.014 0.000 0.815 146 A HN 0.727 nan 8.150 nan 0.000 0.443 147 H N -1.606 117.547 119.070 0.138 0.000 2.267 147 H HA -0.189 4.362 4.556 -0.008 0.000 0.297 147 H C 1.782 177.258 175.328 0.246 0.000 1.080 147 H CA 2.330 58.481 56.048 0.171 0.000 1.278 147 H CB -0.462 29.436 29.762 0.227 0.000 1.365 147 H HN 0.462 nan 8.280 nan 0.000 0.489 148 Y N 0.232 120.524 120.300 -0.013 0.000 2.207 148 Y HA -0.132 4.412 4.550 -0.009 0.000 0.287 148 Y C 2.840 178.725 175.900 -0.025 0.000 1.156 148 Y CA 1.120 59.185 58.100 -0.059 0.000 1.182 148 Y CB -1.174 37.318 38.460 0.052 0.000 0.979 148 Y HN 0.420 nan 8.280 nan 0.000 0.521 149 A N -0.154 122.790 122.820 0.207 0.000 1.902 149 A HA -0.116 4.199 4.320 -0.008 0.000 0.217 149 A C 2.525 180.124 177.584 0.025 0.000 1.181 149 A CA 1.954 54.115 52.037 0.207 0.000 0.623 149 A CB -1.204 17.934 19.000 0.229 0.000 0.818 149 A HN 0.382 nan 8.150 nan 0.000 0.443 150 A N -0.534 122.239 122.820 -0.079 0.000 1.877 150 A HA -0.044 4.271 4.320 -0.008 0.000 0.216 150 A C 2.115 179.591 177.584 -0.180 0.000 1.186 150 A CA 1.731 53.658 52.037 -0.183 0.000 0.620 150 A CB -0.704 18.217 19.000 -0.131 0.000 0.822 150 A HN 0.626 nan 8.150 nan 0.000 0.443 151 L N -0.061 121.039 121.223 -0.206 0.000 2.013 151 L HA -0.199 4.136 4.340 -0.008 0.000 0.212 151 L C 2.735 179.540 176.870 -0.109 0.000 1.073 151 L CA 2.419 57.132 54.840 -0.212 0.000 0.753 151 L CB -0.835 41.023 42.059 -0.335 0.000 0.890 151 L HN 0.379 nan 8.230 nan 0.000 0.432 152 A N -0.981 121.820 122.820 -0.032 0.000 1.933 152 A HA -0.251 4.064 4.320 -0.008 0.000 0.218 152 A C 2.336 179.982 177.584 0.105 0.000 1.175 152 A CA 1.940 54.024 52.037 0.080 0.000 0.628 152 A CB -0.588 18.541 19.000 0.215 0.000 0.814 152 A HN 0.435 nan 8.150 nan 0.000 0.444 153 K N 0.595 120.963 120.400 -0.053 0.000 2.057 153 K HA -0.119 4.196 4.320 -0.008 0.000 0.206 153 K C 1.722 178.248 176.600 -0.124 0.000 1.050 153 K CA 1.987 58.123 56.287 -0.253 0.000 0.935 153 K CB -0.397 31.645 32.500 -0.763 0.000 0.715 153 K HN 0.624 nan 8.250 nan 0.000 0.439 154 E N -0.223 119.903 120.200 -0.123 0.000 2.153 154 E HA -0.088 4.257 4.350 -0.008 0.000 0.194 154 E C 1.526 178.098 176.600 -0.046 0.000 0.988 154 E CA 1.273 57.622 56.400 -0.085 0.000 0.811 154 E CB -0.003 29.644 29.700 -0.088 0.000 0.746 154 E HN 0.225 nan 8.360 nan 0.000 0.466 155 S N -0.599 115.082 115.700 -0.031 0.000 2.607 155 S HA 0.107 4.572 4.470 -0.008 0.000 0.224 155 S C 1.343 175.949 174.600 0.010 0.000 0.969 155 S CA 0.552 58.745 58.200 -0.012 0.000 0.927 155 S CB 0.594 63.786 63.200 -0.013 0.000 0.772 155 S HN 0.530 nan 8.310 nan 0.000 0.533 156 G N 0.624 109.438 108.800 0.024 0.000 2.159 156 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.227 156 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.227 156 G C -0.116 174.827 174.900 0.071 0.000 0.986 156 G CA -0.370 44.753 45.100 0.039 0.000 0.651 156 G HN 0.321 nan 8.290 nan 0.000 0.523 157 L N 1.128 122.417 121.223 0.111 0.000 2.466 157 L HA 0.432 4.767 4.340 -0.008 0.000 0.257 157 L C 1.388 178.370 176.870 0.187 0.000 1.189 157 L CA 0.391 55.302 54.840 0.119 0.000 0.813 157 L CB 0.551 42.678 42.059 0.113 0.000 1.118 157 L HN 0.111 nan 8.230 nan 0.000 0.471 158 D N 0.139 120.564 120.400 0.043 0.000 2.333 158 D HA 0.212 4.847 4.640 -0.008 0.000 0.208 158 D C 0.762 176.868 176.300 -0.323 0.000 0.984 158 D CA 0.929 54.922 54.000 -0.012 0.000 0.873 158 D CB 0.899 41.670 40.800 -0.048 0.000 0.935 158 D HN 0.642 nan 8.370 nan 0.000 0.521 159 G N -0.236 108.151 108.800 -0.687 0.000 2.393 159 G HA2 0.432 4.387 3.960 -0.008 0.000 0.264 159 G HA3 0.432 4.387 3.960 -0.008 0.000 0.264 159 G C -1.608 172.766 174.900 -0.877 0.000 1.221 159 G CA -0.038 44.186 45.100 -1.459 0.000 0.912 159 G HN 0.225 nan 8.290 nan 0.000 0.483 160 V N -3.056 116.518 119.914 -0.567 0.000 3.216 160 V HA 0.839 4.954 4.120 -0.008 0.000 0.302 160 V C -0.677 175.339 176.094 -0.130 0.000 1.286 160 V CA -1.071 61.097 62.300 -0.219 0.000 1.048 160 V CB 1.308 33.107 31.823 -0.040 0.000 1.081 160 V HN 1.058 nan 8.190 nan 0.000 0.442 161 V N 1.785 121.667 119.914 -0.054 0.000 2.432 161 V HA 0.701 4.816 4.120 -0.008 0.000 0.275 161 V C 0.377 176.483 176.094 0.021 0.000 1.043 161 V CA 0.330 62.620 62.300 -0.017 0.000 0.925 161 V CB 0.621 32.451 31.823 0.013 0.000 0.985 161 V HN 1.470 nan 8.190 nan 0.000 0.466 162 C N 2.099 121.418 119.300 0.031 0.000 3.239 162 C HA 0.742 5.197 4.460 -0.008 0.000 0.317 162 C C 0.066 175.089 174.990 0.055 0.000 1.310 162 C CA -0.865 58.186 59.018 0.055 0.000 1.371 162 C CB 1.163 28.948 27.740 0.075 0.000 1.714 162 C HN 0.653 nan 8.230 nan 0.000 0.473 163 S N 1.087 116.821 115.700 0.057 0.000 2.562 163 S HA 0.454 4.919 4.470 -0.008 0.000 0.281 163 S C 1.393 176.027 174.600 0.056 0.000 1.333 163 S CA 0.193 58.423 58.200 0.050 0.000 1.052 163 S CB 1.247 64.472 63.200 0.041 0.000 0.884 163 S HN 1.491 nan 8.310 nan 0.000 0.506 164 A N 3.355 126.207 122.820 0.054 0.000 1.896 164 A HA -0.226 4.089 4.320 -0.008 0.000 0.220 164 A C 1.722 179.336 177.584 0.051 0.000 1.206 164 A CA 2.056 54.127 52.037 0.056 0.000 0.647 164 A CB -0.854 18.178 19.000 0.053 0.000 0.828 164 A HN 0.920 nan 8.150 nan 0.000 0.455 165 N N -0.399 118.325 118.700 0.040 0.000 2.466 165 N HA 0.004 4.739 4.740 -0.008 0.000 0.211 165 N C 0.560 176.098 175.510 0.047 0.000 1.256 165 N CA 0.954 54.024 53.050 0.033 0.000 0.840 165 N CB 0.278 38.773 38.487 0.014 0.000 1.079 165 N HN 0.771 nan 8.380 nan 0.000 0.466 166 E N -0.803 119.442 120.200 0.076 0.000 2.474 166 E HA 0.260 4.605 4.350 -0.008 0.000 0.215 166 E C 1.563 178.260 176.600 0.162 0.000 0.867 166 E CA 0.059 56.531 56.400 0.120 0.000 1.135 166 E CB 0.271 30.035 29.700 0.106 0.000 1.147 166 E HN 0.345 nan 8.360 nan 0.000 0.534 167 A N 1.380 124.271 122.820 0.118 0.000 1.883 167 A HA -0.173 4.142 4.320 -0.008 0.000 0.217 167 A C 2.343 180.001 177.584 0.125 0.000 1.186 167 A CA 1.953 54.057 52.037 0.112 0.000 0.624 167 A CB -0.729 18.320 19.000 0.081 0.000 0.822 167 A HN 0.330 nan 8.150 nan 0.000 0.444 168 A N -1.494 121.399 122.820 0.122 0.000 1.902 168 A HA -0.021 4.294 4.320 -0.008 0.000 0.217 168 A C 2.034 179.725 177.584 0.177 0.000 1.181 168 A CA 1.640 53.749 52.037 0.120 0.000 0.623 168 A CB -0.691 18.367 19.000 0.098 0.000 0.818 168 A HN 0.610 nan 8.150 nan 0.000 0.443 169 F N 1.049 121.022 119.950 0.039 0.000 2.102 169 F HA -0.170 4.352 4.527 -0.009 0.000 0.298 169 F C 1.987 177.820 175.800 0.055 0.000 1.105 169 F CA 1.268 59.293 58.000 0.040 0.000 1.239 169 F CB -0.156 38.867 39.000 0.038 0.000 0.991 169 F HN 0.149 nan 8.300 nan 0.000 0.474 170 I N 0.249 120.873 120.570 0.090 0.000 2.252 170 I HA -0.254 3.911 4.170 -0.008 0.000 0.245 170 I C 2.217 178.349 176.117 0.023 0.000 1.102 170 I CA 1.342 62.654 61.300 0.020 0.000 1.385 170 I CB -1.525 36.574 38.000 0.166 0.000 1.064 170 I HN 0.167 nan 8.210 nan 0.000 0.414 171 K N 0.581 121.026 120.400 0.076 0.000 2.148 171 K HA -0.200 4.115 4.320 -0.008 0.000 0.204 171 K C 2.035 178.636 176.600 0.002 0.000 1.050 171 K CA 1.138 57.469 56.287 0.073 0.000 0.942 171 K CB -0.096 32.454 32.500 0.083 0.000 0.724 171 K HN 0.364 nan 8.250 nan 0.000 0.446 172 E N 0.888 121.072 120.200 -0.026 0.000 2.106 172 E HA -0.225 4.120 4.350 -0.008 0.000 0.192 172 E C 2.066 178.599 176.600 -0.113 0.000 0.984 172 E CA 1.000 57.370 56.400 -0.050 0.000 0.806 172 E CB 0.169 29.854 29.700 -0.026 0.000 0.750 172 E HN 0.025 nan 8.360 nan 0.000 0.458 173 R N -0.214 120.170 120.500 -0.194 0.000 2.080 173 R HA 0.045 4.380 4.340 -0.008 0.000 0.222 173 R C 1.793 177.976 176.300 -0.196 0.000 1.107 173 R CA 1.703 57.669 56.100 -0.224 0.000 0.980 173 R CB -0.529 29.569 30.300 -0.338 0.000 0.879 173 R HN 0.239 nan 8.270 nan 0.000 0.439 174 C N -0.079 119.096 119.300 -0.207 0.000 2.926 174 C HA 0.645 5.100 4.460 -0.008 0.000 0.272 174 C C 0.605 175.472 174.990 -0.205 0.000 1.249 174 C CA 0.064 58.884 59.018 -0.330 0.000 1.691 174 C CB -0.681 26.633 27.740 -0.710 0.000 1.983 174 C HN 0.711 nan 8.230 nan 0.000 0.615 175 G N 0.155 108.910 108.800 -0.075 0.000 2.674 175 G HA2 0.296 4.251 3.960 -0.008 0.000 0.686 175 G HA3 0.296 4.251 3.960 -0.008 0.000 0.686 175 G C 0.275 175.210 174.900 0.059 0.000 1.195 175 G CA -0.232 44.859 45.100 -0.014 0.000 0.776 175 G HN 0.551 nan 8.290 nan 0.000 0.654 176 A N 0.576 123.426 122.820 0.049 0.000 2.216 176 A HA 0.339 4.654 4.320 -0.008 0.000 0.214 176 A C 2.442 180.075 177.584 0.083 0.000 1.160 176 A CA 2.402 54.476 52.037 0.063 0.000 0.725 176 A CB -0.365 18.656 19.000 0.035 0.000 0.784 176 A HN 2.286 nan 8.150 nan 0.000 0.472 177 S N -1.728 114.030 115.700 0.097 0.000 2.575 177 S HA 0.203 4.668 4.470 -0.008 0.000 0.215 177 S C 0.175 174.879 174.600 0.173 0.000 0.966 177 S CA -0.427 57.835 58.200 0.103 0.000 0.911 177 S CB -0.442 62.806 63.200 0.080 0.000 0.780 177 S HN 0.251 nan 8.310 nan 0.000 0.514 178 F N 3.653 123.607 119.950 0.008 0.000 2.444 178 F HA 0.446 4.968 4.527 -0.008 0.000 0.360 178 F C 0.240 176.056 175.800 0.026 0.000 1.106 178 F CA -2.213 55.793 58.000 0.010 0.000 1.170 178 F CB 0.131 39.130 39.000 -0.002 0.000 1.113 178 F HN 0.077 nan 8.300 nan 0.000 0.521 179 L N 5.521 126.622 121.223 -0.203 0.000 2.485 179 L HA 0.256 4.591 4.340 -0.008 0.000 0.275 179 L C 0.347 177.113 176.870 -0.172 0.000 1.207 179 L CA -0.324 54.438 54.840 -0.130 0.000 0.855 179 L CB 0.165 42.174 42.059 -0.085 0.000 1.114 179 L HN 0.715 nan 8.230 nan 0.000 0.485 180 A N 3.942 126.747 122.820 -0.025 0.000 2.360 180 A HA 0.579 4.894 4.320 -0.008 0.000 0.309 180 A C -0.636 176.973 177.584 0.042 0.000 1.311 180 A CA -0.436 51.599 52.037 -0.003 0.000 0.805 180 A CB 0.984 20.011 19.000 0.044 0.000 1.144 180 A HN 0.391 nan 8.150 nan 0.000 0.486 181 V N 3.585 123.497 119.914 -0.003 0.000 2.348 181 V HA 0.437 4.552 4.120 -0.008 0.000 0.270 181 V C 0.420 176.527 176.094 0.022 0.000 1.037 181 V CA 0.109 62.412 62.300 0.005 0.000 0.872 181 V CB 0.897 32.645 31.823 -0.125 0.000 1.002 181 V HN 0.939 nan 8.190 nan 0.000 0.464 200 T N 3.131 117.730 114.554 0.076 0.000 2.926 200 T HA 0.333 4.678 4.350 -0.008 0.000 0.307 200 T C -1.869 172.922 174.700 0.152 0.000 1.059 200 T CA 0.056 62.215 62.100 0.098 0.000 1.122 200 T CB 1.253 70.160 68.868 0.065 0.000 0.972 200 T HN 0.772 nan 8.240 nan 0.000 0.545 201 P HA -0.096 nan 4.420 nan 0.000 0.216 201 P C 1.714 179.174 177.300 0.267 0.000 1.150 201 P CA 0.700 64.037 63.100 0.395 0.000 0.837 201 P CB 0.141 32.172 31.700 0.552 0.000 0.786 202 R N 0.321 120.902 120.500 0.135 0.000 2.073 202 R HA -0.201 4.134 4.340 -0.008 0.000 0.234 202 R C 2.087 178.346 176.300 -0.067 0.000 1.134 202 R CA 1.855 57.945 56.100 -0.016 0.000 0.952 202 R CB -0.478 29.820 30.300 -0.004 0.000 0.850 202 R HN -0.083 nan 8.270 nan 0.000 0.433 203 K N 0.524 120.920 120.400 -0.006 0.000 2.057 203 K HA -0.022 4.293 4.320 -0.008 0.000 0.207 203 K C 1.869 178.459 176.600 -0.017 0.000 1.049 203 K CA 1.726 58.005 56.287 -0.014 0.000 0.931 203 K CB -0.517 31.992 32.500 0.014 0.000 0.714 203 K HN 0.290 nan 8.250 nan 0.000 0.440 204 A N 0.716 123.558 122.820 0.037 0.000 1.883 204 A HA -0.222 4.093 4.320 -0.008 0.000 0.217 204 A C 2.202 179.772 177.584 -0.022 0.000 1.186 204 A CA 2.188 54.268 52.037 0.072 0.000 0.624 204 A CB -0.648 18.473 19.000 0.202 0.000 0.822 204 A HN 0.348 nan 8.150 nan 0.000 0.444 205 R N 0.087 120.450 120.500 -0.228 0.000 2.096 205 R HA -0.025 4.310 4.340 -0.008 0.000 0.235 205 R C 2.091 178.190 176.300 -0.335 0.000 1.127 205 R CA 1.926 57.654 56.100 -0.621 0.000 0.968 205 R CB -0.798 28.737 30.300 -1.275 0.000 0.861 205 R HN 0.399 nan 8.270 nan 0.000 0.440 206 A N 0.151 122.837 122.820 -0.223 0.000 1.969 206 A HA -0.026 4.289 4.320 -0.008 0.000 0.218 206 A C 2.036 179.570 177.584 -0.083 0.000 1.169 206 A CA 1.157 53.109 52.037 -0.141 0.000 0.635 206 A CB -0.424 18.515 19.000 -0.102 0.000 0.810 206 A HN 0.365 nan 8.150 nan 0.000 0.445 207 L N -1.297 119.893 121.223 -0.055 0.000 2.610 207 L HA 0.151 4.486 4.340 -0.008 0.000 0.232 207 L C 1.649 178.520 176.870 0.001 0.000 1.149 207 L CA 0.606 55.438 54.840 -0.014 0.000 0.872 207 L CB -0.077 41.987 42.059 0.009 0.000 0.992 207 L HN 0.602 nan 8.230 nan 0.000 0.447 208 G N -1.211 107.575 108.800 -0.023 0.000 2.176 208 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.232 208 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.232 208 G C 0.294 175.213 174.900 0.032 0.000 0.986 208 G CA 0.101 45.202 45.100 0.001 0.000 0.643 208 G HN 0.274 nan 8.290 nan 0.000 0.522 209 S N 0.422 116.154 115.700 0.054 0.000 2.585 209 S HA 0.408 4.873 4.470 -0.008 0.000 0.273 209 S C 0.869 175.560 174.600 0.151 0.000 1.339 209 S CA 0.016 58.280 58.200 0.107 0.000 1.028 209 S CB 1.295 64.581 63.200 0.143 0.000 0.906 209 S HN 0.286 nan 8.310 nan 0.000 0.528 210 D N -0.089 120.371 120.400 0.099 0.000 2.338 210 D HA 0.097 4.732 4.640 -0.008 0.000 0.224 210 D C -0.462 175.702 176.300 -0.227 0.000 0.967 210 D CA 1.149 55.138 54.000 -0.018 0.000 0.896 210 D CB 0.272 41.045 40.800 -0.046 0.000 1.028 210 D HN 0.483 nan 8.370 nan 0.000 0.493 211 Y N -0.073 120.200 120.300 -0.045 0.000 2.462 211 Y HA 0.393 4.938 4.550 -0.007 0.000 0.346 211 Y C -0.399 175.408 175.900 -0.154 0.000 0.976 211 Y CA -0.964 57.026 58.100 -0.182 0.000 1.044 211 Y CB 1.802 40.169 38.460 -0.154 0.000 1.230 211 Y HN -0.292 nan 8.280 nan 0.000 0.455 212 I N 2.981 123.491 120.570 -0.101 0.000 2.404 212 I HA 0.350 4.515 4.170 -0.008 0.000 0.293 212 I C -0.707 175.441 176.117 0.051 0.000 0.992 212 I CA -0.950 60.348 61.300 -0.005 0.000 1.149 212 I CB 1.698 39.698 38.000 0.001 0.000 1.315 212 I HN 0.260 nan 8.210 nan 0.000 0.446 213 V N 6.932 126.882 119.914 0.060 0.000 2.368 213 V HA 0.319 4.433 4.120 -0.008 0.000 0.266 213 V C 0.199 176.335 176.094 0.069 0.000 1.045 213 V CA -0.527 61.799 62.300 0.044 0.000 0.899 213 V CB 0.622 32.457 31.823 0.020 0.000 1.006 213 V HN 0.328 nan 8.190 nan 0.000 0.470 214 I N 4.824 125.448 120.570 0.091 0.000 2.365 214 I HA 0.465 4.630 4.170 -0.008 0.000 0.291 214 I C 0.989 177.100 176.117 -0.010 0.000 1.004 214 I CA 0.397 61.748 61.300 0.084 0.000 1.311 214 I CB 0.840 38.923 38.000 0.140 0.000 1.401 214 I HN 0.648 nan 8.210 nan 0.000 0.491 215 G N 5.957 114.738 108.800 -0.031 0.000 3.441 215 G HA2 0.170 4.125 3.960 -0.008 0.000 0.195 215 G HA3 0.170 4.125 3.960 -0.008 0.000 0.195 215 G C 1.037 175.855 174.900 -0.136 0.000 1.633 215 G CA -0.172 44.864 45.100 -0.107 0.000 0.895 215 G HN 0.419 nan 8.290 nan 0.000 0.654 216 R N 0.772 121.191 120.500 -0.135 0.000 2.159 216 R HA -0.046 4.289 4.340 -0.008 0.000 0.237 216 R C 2.736 179.004 176.300 -0.053 0.000 1.131 216 R CA 1.207 57.229 56.100 -0.129 0.000 0.982 216 R CB -1.213 29.024 30.300 -0.105 0.000 0.868 216 R HN 0.369 nan 8.270 nan 0.000 0.453 217 S N 1.295 116.985 115.700 -0.016 0.000 2.380 217 S HA -0.187 4.278 4.470 -0.008 0.000 0.229 217 S C 1.836 176.473 174.600 0.061 0.000 1.043 217 S CA 1.576 59.793 58.200 0.028 0.000 1.038 217 S CB -0.173 63.055 63.200 0.046 0.000 0.872 217 S HN 0.222 nan 8.310 nan 0.000 0.456 218 L N 1.137 122.397 121.223 0.062 0.000 2.347 218 L HA 0.124 4.459 4.340 -0.008 0.000 0.196 218 L C 2.472 179.454 176.870 0.187 0.000 1.072 218 L CA 1.777 56.711 54.840 0.157 0.000 0.817 218 L CB -1.274 40.892 42.059 0.178 0.000 1.029 218 L HN 0.393 nan 8.230 nan 0.000 0.478 219 T N -2.563 111.935 114.554 -0.092 0.000 2.946 219 T HA -0.127 4.218 4.350 -0.008 0.000 0.271 219 T C 1.514 176.160 174.700 -0.091 0.000 1.104 219 T CA 0.953 62.765 62.100 -0.480 0.000 1.114 219 T CB -0.317 68.076 68.868 -0.793 0.000 0.867 219 T HN 0.197 nan 8.240 nan 0.000 0.513 220 R N 0.900 121.402 120.500 0.004 0.000 2.577 220 R HA 0.598 4.933 4.340 -0.008 0.000 0.344 220 R C 0.377 176.743 176.300 0.110 0.000 1.037 220 R CA -0.070 56.068 56.100 0.063 0.000 1.102 220 R CB 0.078 30.374 30.300 -0.007 0.000 1.313 220 R HN 0.527 nan 8.270 nan 0.000 0.561 221 A N 0.185 123.102 122.820 0.161 0.000 2.316 221 A HA 0.607 4.922 4.320 -0.008 0.000 0.284 221 A C 1.244 178.917 177.584 0.147 0.000 1.115 221 A CA 0.213 52.335 52.037 0.143 0.000 0.812 221 A CB 0.814 19.907 19.000 0.155 0.000 1.064 221 A HN 0.248 nan 8.150 nan 0.000 0.489 222 A N 0.907 123.788 122.820 0.101 0.000 1.968 222 A HA 0.069 4.384 4.320 -0.008 0.000 0.217 222 A C 0.356 177.981 177.584 0.068 0.000 1.169 222 A CA 1.245 53.330 52.037 0.080 0.000 0.638 222 A CB -0.067 18.966 19.000 0.056 0.000 0.812 222 A HN 0.683 nan 8.150 nan 0.000 0.446 223 D N -0.334 120.107 120.400 0.068 0.000 2.483 223 D HA 0.210 4.845 4.640 -0.008 0.000 0.281 223 D C -1.911 174.431 176.300 0.070 0.000 1.174 223 D CA -1.403 52.623 54.000 0.043 0.000 0.938 223 D CB 0.875 41.695 40.800 0.034 0.000 1.002 223 D HN 0.238 nan 8.370 nan 0.000 0.501 224 P HA -0.142 nan 4.420 nan 0.000 0.215 224 P C 1.747 179.109 177.300 0.104 0.000 1.157 224 P CA 0.625 63.824 63.100 0.164 0.000 0.868 224 P CB 0.743 32.541 31.700 0.163 0.000 0.788 225 L N -0.838 120.300 121.223 -0.142 0.000 2.083 225 L HA -0.067 4.268 4.340 -0.008 0.000 0.209 225 L C 3.122 180.024 176.870 0.054 0.000 1.083 225 L CA 1.338 56.103 54.840 -0.124 0.000 0.752 225 L CB -0.698 41.217 42.059 -0.241 0.000 0.899 225 L HN -0.063 nan 8.230 nan 0.000 0.433 226 R N -0.592 119.931 120.500 0.039 0.000 2.127 226 R HA -0.075 4.260 4.340 -0.008 0.000 0.217 226 R C 2.211 178.560 176.300 0.082 0.000 1.074 226 R CA 1.219 57.351 56.100 0.053 0.000 0.991 226 R CB 0.018 30.337 30.300 0.033 0.000 0.895 226 R HN 0.168 nan 8.270 nan 0.000 0.450 227 T N -0.015 114.607 114.554 0.114 0.000 2.777 227 T HA -0.161 4.184 4.350 -0.008 0.000 0.266 227 T C 1.168 175.947 174.700 0.133 0.000 1.040 227 T CA 1.195 63.367 62.100 0.120 0.000 1.141 227 T CB -0.339 68.618 68.868 0.150 0.000 0.868 227 T HN 0.285 nan 8.240 nan 0.000 0.444 228 Y N 2.085 122.413 120.300 0.048 0.000 2.181 228 Y HA 0.012 4.558 4.550 -0.007 0.000 0.288 228 Y C 2.494 178.358 175.900 -0.059 0.000 1.146 228 Y CA 0.703 58.795 58.100 -0.013 0.000 1.164 228 Y CB -0.872 37.680 38.460 0.153 0.000 0.982 228 Y HN 0.178 nan 8.280 nan 0.000 0.515 229 A N 0.782 123.601 122.820 -0.002 0.000 1.902 229 A HA -0.218 4.097 4.320 -0.008 0.000 0.217 229 A C 2.461 180.019 177.584 -0.044 0.000 1.181 229 A CA 1.822 53.818 52.037 -0.069 0.000 0.623 229 A CB -0.853 18.154 19.000 0.012 0.000 0.818 229 A HN 0.521 nan 8.150 nan 0.000 0.443 230 R N -0.650 119.855 120.500 0.009 0.000 2.091 230 R HA -0.154 4.181 4.340 -0.008 0.000 0.238 230 R C 2.003 178.321 176.300 0.030 0.000 1.136 230 R CA 1.857 57.991 56.100 0.056 0.000 0.959 230 R CB -0.547 29.784 30.300 0.052 0.000 0.856 230 R HN 0.395 nan 8.270 nan 0.000 0.437 231 L N 1.684 122.851 121.223 -0.094 0.000 2.042 231 L HA -0.204 4.131 4.340 -0.008 0.000 0.210 231 L C 2.325 179.138 176.870 -0.095 0.000 1.076 231 L CA 1.883 56.605 54.840 -0.196 0.000 0.749 231 L CB -0.396 41.322 42.059 -0.567 0.000 0.893 231 L HN 0.286 nan 8.230 nan 0.000 0.432 232 Q N -2.107 117.560 119.800 -0.222 0.000 2.167 232 Q HA -0.226 4.108 4.340 -0.008 0.000 0.202 232 Q C 2.042 178.209 176.000 0.278 0.000 0.970 232 Q CA 1.576 57.425 55.803 0.077 0.000 0.855 232 Q CB -0.316 28.350 28.738 -0.121 0.000 0.911 232 Q HN 0.698 nan 8.270 nan 0.000 0.438 233 H N 0.662 119.781 119.070 0.082 0.000 2.403 233 H HA -0.028 4.523 4.556 -0.009 0.000 0.298 233 H C 1.519 176.926 175.328 0.132 0.000 1.059 233 H CA 0.734 56.840 56.048 0.096 0.000 1.363 233 H CB 0.510 30.301 29.762 0.047 0.000 1.410 233 H HN 0.266 nan 8.280 nan 0.000 0.528 234 E N -0.018 120.305 120.200 0.203 0.000 2.150 234 E HA -0.190 4.155 4.350 -0.008 0.000 0.193 234 E C 1.850 178.580 176.600 0.216 0.000 0.985 234 E CA 0.425 56.898 56.400 0.123 0.000 0.814 234 E CB -0.120 29.659 29.700 0.131 0.000 0.752 234 E HN 0.631 nan 8.360 nan 0.000 0.466 235 W N 2.098 123.492 121.300 0.157 0.000 2.518 235 W HA 0.031 4.686 4.660 -0.008 0.000 0.273 235 W C 0.166 176.735 176.519 0.084 0.000 1.247 235 W CA 0.541 57.964 57.345 0.130 0.000 1.288 235 W CB 0.054 29.637 29.460 0.205 0.000 1.107 235 W HN -0.076 nan 8.180 nan 0.000 0.586 236 N N 0.000 118.901 118.700 0.334 0.000 1.763 236 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 236 N CA 0.000 53.183 53.050 0.222 0.000 0.885 236 N CB 0.000 38.646 38.487 0.265 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667