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 1dlp_1_B DATA FIRST_RESID 1 DATA SEQUENCE NNILFGLSHE GSHPQTLHAA QSLELSSFRF TMQSDcNLVL FDSDVRVWAS DATA SEQUENCE NTAGATGcRA VLQSDGLLVI LTAQNTIRWS SGTKGSIGNY VLVLQPDRTV DATA SEQUENCE TIYGPGLWDS GTSXXXXXXX XXNGNSILYS TQXXXNHPQT LHATQSLQLS DATA SEQUENCE PYRLSMETDc NLVLFDRDDR VWSTNTAXXG TGcRAVLQPN GRMDVLTNQN DATA SEQUENCE IAVWTSGNSR SAGRYVFVLQ PDRNLAIYGG ALWTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.533 175.510 0.038 0.000 1.280 1 N CA 0.000 53.076 53.050 0.043 0.000 0.885 1 N CB 0.000 38.521 38.487 0.056 0.000 1.341 2 N N -0.322 118.391 118.700 0.022 0.000 2.235 2 N HA 0.254 4.994 4.740 0.000 0.000 0.231 2 N C -0.079 175.401 175.510 -0.050 0.000 1.177 2 N CA -0.705 52.353 53.050 0.013 0.000 0.874 2 N CB 0.430 38.933 38.487 0.027 0.000 1.097 2 N HN 0.538 nan 8.380 nan 0.000 0.518 3 I N -2.505 117.977 120.570 -0.146 0.000 2.910 3 I HA 0.575 4.745 4.170 0.000 0.000 0.310 3 I C -1.168 174.747 176.117 -0.336 0.000 1.043 3 I CA -1.386 59.746 61.300 -0.280 0.000 1.053 3 I CB 1.729 39.455 38.000 -0.456 0.000 1.242 3 I HN -0.108 nan 8.210 nan 0.000 0.452 4 L N 3.505 124.513 121.223 -0.358 0.000 2.287 4 L HA 0.548 4.888 4.340 0.000 0.000 0.287 4 L C -0.954 175.721 176.870 -0.325 0.000 1.022 4 L CA -0.105 54.563 54.840 -0.287 0.000 0.814 4 L CB 0.851 42.793 42.059 -0.195 0.000 1.217 4 L HN 0.448 nan 8.230 nan 0.000 0.420 5 F N 2.611 122.488 119.950 -0.122 0.000 2.406 5 F HA 0.507 5.034 4.527 0.000 0.000 0.327 5 F C 1.590 177.323 175.800 -0.111 0.000 1.153 5 F CA 0.298 58.215 58.000 -0.137 0.000 1.218 5 F CB 0.409 39.318 39.000 -0.151 0.000 1.215 5 F HN 0.656 nan 8.300 nan 0.000 0.570 6 G N 1.440 110.275 108.800 0.058 0.000 2.460 6 G HA2 -0.040 3.920 3.960 0.000 0.000 0.230 6 G HA3 -0.040 3.920 3.960 0.000 0.000 0.230 6 G C 0.007 174.901 174.900 -0.011 0.000 1.248 6 G CA -0.757 44.375 45.100 0.054 0.000 0.863 6 G HN 0.703 nan 8.290 nan 0.000 0.549 7 L N 1.890 123.095 121.223 -0.030 0.000 3.036 7 L HA -0.034 4.306 4.340 0.000 0.000 0.304 7 L C 1.031 177.851 176.870 -0.085 0.000 1.203 7 L CA 0.210 55.024 54.840 -0.043 0.000 1.194 7 L CB -1.016 41.033 42.059 -0.017 0.000 1.517 7 L HN 0.322 nan 8.230 nan 0.000 0.423 8 S N 0.143 115.725 115.700 -0.197 0.000 2.689 8 S HA 0.454 4.924 4.470 0.000 0.000 0.306 8 S C 0.662 175.062 174.600 -0.334 0.000 1.104 8 S CA -0.742 57.130 58.200 -0.547 0.000 0.973 8 S CB 1.066 63.980 63.200 -0.477 0.000 1.121 8 S HN 0.551 nan 8.310 nan 0.000 0.523 9 H N 0.150 119.221 119.070 0.001 0.000 2.586 9 H HA 0.329 4.885 4.556 0.000 0.000 0.273 9 H C 0.818 176.144 175.328 -0.003 0.000 0.997 9 H CA -0.072 55.978 56.048 0.004 0.000 1.177 9 H CB 0.423 30.186 29.762 0.002 0.000 1.471 9 H HN 0.439 nan 8.280 nan 0.000 0.538 10 E N 1.253 121.517 120.200 0.107 0.000 2.489 10 E HA 0.112 4.462 4.350 0.000 0.000 0.204 10 E C 0.419 177.007 176.600 -0.020 0.000 1.006 10 E CA 0.129 56.586 56.400 0.096 0.000 0.936 10 E CB 0.505 30.349 29.700 0.240 0.000 1.002 10 E HN 0.567 nan 8.360 nan 0.000 0.488 11 G N 1.453 110.184 108.800 -0.115 0.000 2.402 11 G HA2 -0.191 3.769 3.960 0.000 0.000 0.241 11 G HA3 -0.191 3.769 3.960 0.000 0.000 0.241 11 G C -0.266 174.594 174.900 -0.066 0.000 0.871 11 G CA 0.777 45.835 45.100 -0.071 0.000 1.232 11 G HN 0.204 nan 8.290 nan 0.000 0.369 12 S N 1.218 116.765 115.700 -0.254 0.000 3.810 12 S HA -0.002 4.468 4.470 0.000 0.000 0.167 12 S C -0.680 173.480 174.600 -0.735 0.000 0.781 12 S CA -0.705 57.181 58.200 -0.522 0.000 0.772 12 S CB -0.515 62.266 63.200 -0.698 0.000 0.986 12 S HN 0.892 nan 8.310 nan 0.000 0.666 13 H N 3.508 122.548 119.070 -0.049 0.000 2.581 13 H HA 0.446 5.002 4.556 0.000 0.000 0.308 13 H C -2.207 173.228 175.328 0.178 0.000 1.040 13 H CA -1.137 54.965 56.048 0.090 0.000 1.231 13 H CB 1.360 31.144 29.762 0.037 0.000 1.396 13 H HN 0.329 nan 8.280 nan 0.000 0.467 14 P HA 0.241 nan 4.420 nan 0.000 0.282 14 P C 0.066 177.438 177.300 0.120 0.000 1.259 14 P CA -0.568 62.663 63.100 0.217 0.000 0.826 14 P CB 2.127 33.898 31.700 0.118 0.000 1.064 15 Q N -0.934 118.941 119.800 0.124 0.000 2.140 15 Q HA 0.182 4.522 4.340 0.000 0.000 0.227 15 Q C -0.638 175.360 176.000 -0.002 0.000 0.798 15 Q CA 0.256 56.075 55.803 0.028 0.000 0.987 15 Q CB 0.874 29.601 28.738 -0.018 0.000 1.161 15 Q HN 0.522 nan 8.270 nan 0.000 0.480 16 T N -0.280 114.273 114.554 -0.001 0.000 2.993 16 T HA 0.435 4.785 4.350 0.000 0.000 0.312 16 T C -0.880 173.746 174.700 -0.122 0.000 1.115 16 T CA -0.610 61.428 62.100 -0.104 0.000 1.027 16 T CB 1.746 70.496 68.868 -0.197 0.000 1.116 16 T HN 0.019 nan 8.240 nan 0.000 0.464 17 L N 3.052 124.161 121.223 -0.191 0.000 2.289 17 L HA 0.440 4.780 4.340 0.000 0.000 0.285 17 L C 0.850 177.618 176.870 -0.170 0.000 1.049 17 L CA -0.823 53.935 54.840 -0.138 0.000 0.804 17 L CB 1.114 43.067 42.059 -0.177 0.000 1.195 17 L HN 0.766 nan 8.230 nan 0.000 0.428 18 H N 1.945 120.999 119.070 -0.027 0.000 3.352 18 H HA 0.280 4.836 4.556 0.000 0.000 0.258 18 H C 0.674 175.995 175.328 -0.013 0.000 1.429 18 H CA 0.866 56.904 56.048 -0.017 0.000 1.923 18 H CB 0.708 30.466 29.762 -0.006 0.000 1.517 18 H HN 0.693 nan 8.280 nan 0.000 0.639 19 A N -0.548 122.379 122.820 0.179 0.000 1.933 19 A HA 0.419 4.739 4.320 0.000 0.000 0.198 19 A C 1.573 179.200 177.584 0.072 0.000 1.617 19 A CA 0.707 52.809 52.037 0.107 0.000 1.039 19 A CB -0.130 18.957 19.000 0.146 0.000 1.066 19 A HN 0.448 nan 8.150 nan 0.000 0.484 20 A N -0.005 122.855 122.820 0.066 0.000 2.390 20 A HA 0.384 4.704 4.320 0.000 0.000 0.232 20 A C 0.551 178.171 177.584 0.059 0.000 1.233 20 A CA -0.183 51.883 52.037 0.049 0.000 0.907 20 A CB -0.067 18.950 19.000 0.028 0.000 0.967 20 A HN 0.565 nan 8.150 nan 0.000 0.512 21 Q N -0.369 119.475 119.800 0.074 0.000 2.226 21 Q HA 0.726 5.067 4.340 0.000 0.000 0.256 21 Q C -0.994 175.045 176.000 0.065 0.000 0.962 21 Q CA -0.443 55.403 55.803 0.071 0.000 0.887 21 Q CB 1.650 30.436 28.738 0.080 0.000 1.282 21 Q HN 0.091 nan 8.270 nan 0.000 0.449 22 S N 0.988 116.731 115.700 0.070 0.000 2.543 22 S HA 0.551 5.021 4.470 0.000 0.000 0.271 22 S C -1.414 173.242 174.600 0.093 0.000 1.148 22 S CA -0.726 57.537 58.200 0.106 0.000 0.914 22 S CB 0.894 64.142 63.200 0.079 0.000 1.096 22 S HN 0.481 nan 8.310 nan 0.000 0.471 23 L N 2.173 123.480 121.223 0.141 0.000 2.346 23 L HA 0.675 5.015 4.340 0.000 0.000 0.276 23 L C -0.502 176.484 176.870 0.193 0.000 1.006 23 L CA -0.807 54.099 54.840 0.111 0.000 0.817 23 L CB 1.495 43.592 42.059 0.064 0.000 1.272 23 L HN 0.503 nan 8.230 nan 0.000 0.421 24 E N 3.404 123.688 120.200 0.140 0.000 2.073 24 E HA 0.455 4.805 4.350 0.000 0.000 0.269 24 E C -1.150 175.533 176.600 0.138 0.000 0.917 24 E CA -0.697 55.789 56.400 0.144 0.000 0.757 24 E CB 1.999 31.758 29.700 0.099 0.000 1.111 24 E HN 0.272 nan 8.360 nan 0.000 0.410 25 L N 2.602 123.928 121.223 0.173 0.000 2.264 25 L HA 0.186 4.526 4.340 0.000 0.000 0.289 25 L C -0.234 176.771 176.870 0.225 0.000 1.044 25 L CA -0.185 54.765 54.840 0.183 0.000 0.807 25 L CB 1.459 43.648 42.059 0.218 0.000 1.192 25 L HN 0.379 nan 8.230 nan 0.000 0.425 26 S N 3.270 119.040 115.700 0.117 0.000 2.670 26 S HA 0.285 4.755 4.470 0.000 0.000 0.328 26 S C 0.898 175.468 174.600 -0.050 0.000 1.179 26 S CA 0.654 58.874 58.200 0.032 0.000 1.194 26 S CB -0.024 63.199 63.200 0.038 0.000 1.359 26 S HN 0.855 nan 8.310 nan 0.000 0.555 27 S N 2.206 117.827 115.700 -0.133 0.000 1.201 27 S HA -0.126 4.344 4.470 0.000 0.000 0.254 27 S C -0.396 173.991 174.600 -0.355 0.000 0.577 27 S CA -0.221 57.758 58.200 -0.368 0.000 0.950 27 S CB -1.500 61.304 63.200 -0.661 0.000 0.850 27 S HN 0.502 nan 8.310 nan 0.000 0.485 28 F N 2.474 122.445 119.950 0.035 0.000 2.440 28 F HA 0.827 5.354 4.527 0.000 0.000 0.328 28 F C 0.627 176.475 175.800 0.080 0.000 1.070 28 F CA -0.700 57.328 58.000 0.048 0.000 1.011 28 F CB 0.974 39.986 39.000 0.020 0.000 1.226 28 F HN 0.094 nan 8.300 nan 0.000 0.491 29 R N 1.211 121.899 120.500 0.314 0.000 2.510 29 R HA 0.370 4.710 4.340 0.000 0.000 0.287 29 R C -2.141 174.320 176.300 0.268 0.000 1.084 29 R CA -0.668 55.611 56.100 0.298 0.000 0.934 29 R CB 1.595 32.074 30.300 0.298 0.000 1.201 29 R HN 0.528 nan 8.270 nan 0.000 0.431 30 F N 3.202 123.275 119.950 0.204 0.000 2.375 30 F HA 0.424 4.951 4.527 0.000 0.000 0.361 30 F C -0.339 175.552 175.800 0.153 0.000 1.117 30 F CA -0.454 57.648 58.000 0.170 0.000 1.037 30 F CB 1.403 40.463 39.000 0.100 0.000 1.192 30 F HN 0.436 nan 8.300 nan 0.000 0.452 31 T N 3.070 118.053 114.554 0.715 0.000 2.906 31 T HA 0.456 4.806 4.350 0.000 0.000 0.295 31 T C -0.312 174.515 174.700 0.211 0.000 1.075 31 T CA -1.092 61.202 62.100 0.323 0.000 1.005 31 T CB 1.871 70.946 68.868 0.346 0.000 1.136 31 T HN 0.345 nan 8.240 nan 0.000 0.498 32 M N 2.632 122.285 119.600 0.088 0.000 2.184 32 M HA 0.328 4.808 4.480 0.000 0.000 0.351 32 M C -0.100 176.243 176.300 0.072 0.000 1.395 32 M CA -0.238 55.089 55.300 0.044 0.000 1.117 32 M CB 0.641 33.239 32.600 -0.005 0.000 1.708 32 M HN 0.697 nan 8.290 nan 0.000 0.468 33 Q N 1.482 121.315 119.800 0.056 0.000 2.249 33 Q HA 0.325 4.665 4.340 0.000 0.000 0.226 33 Q C 0.601 176.624 176.000 0.038 0.000 0.983 33 Q CA 0.060 55.904 55.803 0.068 0.000 0.930 33 Q CB 0.934 29.724 28.738 0.085 0.000 1.193 33 Q HN 0.703 nan 8.270 nan 0.000 0.508 34 S N -0.328 115.394 115.700 0.038 0.000 2.763 34 S HA 0.052 4.522 4.470 0.000 0.000 0.237 34 S C -0.241 174.367 174.600 0.014 0.000 0.966 34 S CA 0.059 58.275 58.200 0.025 0.000 1.017 34 S CB -0.285 62.931 63.200 0.025 0.000 0.780 34 S HN 0.565 nan 8.310 nan 0.000 0.476 35 D N -1.308 119.096 120.400 0.006 0.000 2.500 35 D HA 0.209 4.849 4.640 0.000 0.000 0.217 35 D C 0.561 176.851 176.300 -0.017 0.000 1.159 35 D CA -0.505 53.493 54.000 -0.003 0.000 0.828 35 D CB -0.642 40.156 40.800 -0.003 0.000 1.039 35 D HN 0.331 nan 8.370 nan 0.000 0.512 36 c N 0.676 119.264 118.600 -0.020 0.000 4.784 36 c HA -0.156 4.415 4.570 0.000 0.000 0.255 36 c C -0.104 173.942 174.090 -0.073 0.000 1.144 36 c CA -0.395 55.907 56.329 -0.043 0.000 1.859 36 c CB -2.599 39.888 42.510 -0.039 0.000 1.594 36 c HN 0.568 nan 8.230 nan 0.000 0.673 37 N N 0.979 119.641 118.700 -0.063 0.000 2.425 37 N HA 0.500 5.240 4.740 0.000 0.000 0.268 37 N C -0.457 174.977 175.510 -0.127 0.000 0.991 37 N CA -0.321 52.654 53.050 -0.125 0.000 0.931 37 N CB 1.018 39.431 38.487 -0.124 0.000 1.130 37 N HN 0.509 nan 8.380 nan 0.000 0.493 38 L N 5.158 126.248 121.223 -0.221 0.000 2.313 38 L HA 0.351 4.691 4.340 0.000 0.000 0.282 38 L C -0.997 175.844 176.870 -0.048 0.000 1.092 38 L CA -0.049 54.743 54.840 -0.080 0.000 0.831 38 L CB 0.812 42.769 42.059 -0.171 0.000 1.159 38 L HN 0.173 nan 8.230 nan 0.000 0.442 39 V N 5.909 125.869 119.914 0.078 0.000 2.769 39 V HA 0.372 4.492 4.120 0.000 0.000 0.312 39 V C -0.500 175.512 176.094 -0.136 0.000 1.061 39 V CA -0.783 61.449 62.300 -0.113 0.000 0.931 39 V CB 1.895 33.507 31.823 -0.351 0.000 1.010 39 V HN 0.629 nan 8.190 nan 0.000 0.433 40 L N 4.815 125.853 121.223 -0.309 0.000 2.352 40 L HA 0.530 4.870 4.340 0.000 0.000 0.272 40 L C -0.560 176.169 176.870 -0.234 0.000 1.109 40 L CA 0.300 54.912 54.840 -0.381 0.000 0.952 40 L CB -0.694 41.237 42.059 -0.212 0.000 1.314 40 L HN 0.407 nan 8.230 nan 0.000 0.427 41 F N 1.818 121.769 119.950 0.002 0.000 2.403 41 F HA 0.225 4.752 4.527 0.000 0.000 0.320 41 F C 1.127 176.986 175.800 0.099 0.000 1.176 41 F CA -0.127 57.902 58.000 0.049 0.000 1.206 41 F CB 0.533 39.562 39.000 0.049 0.000 1.235 41 F HN 0.332 nan 8.300 nan 0.000 0.565 42 D N 0.985 121.558 120.400 0.288 0.000 2.505 42 D HA 0.334 4.974 4.640 0.000 0.000 0.242 42 D C -0.119 176.235 176.300 0.090 0.000 1.136 42 D CA 0.378 54.505 54.000 0.212 0.000 0.954 42 D CB 0.450 41.357 40.800 0.178 0.000 1.002 42 D HN 0.625 nan 8.370 nan 0.000 0.512 43 S N 1.467 117.188 115.700 0.035 0.000 4.156 43 S HA -0.193 4.277 4.470 0.000 0.000 0.624 43 S C -0.100 174.502 174.600 0.003 0.000 1.869 43 S CA 0.543 58.732 58.200 -0.018 0.000 4.246 43 S CB -0.965 62.216 63.200 -0.031 0.000 0.202 43 S HN 0.659 nan 8.310 nan 0.000 0.460 44 D N 0.663 121.084 120.400 0.035 0.000 2.449 44 D HA 0.679 5.319 4.640 0.000 0.000 0.250 44 D C -0.477 175.939 176.300 0.193 0.000 1.050 44 D CA 0.264 54.314 54.000 0.083 0.000 1.024 44 D CB 1.827 42.652 40.800 0.042 0.000 1.218 44 D HN 1.190 nan 8.370 nan 0.000 0.566 45 V N 1.250 121.328 119.914 0.273 0.000 3.068 45 V HA -0.142 3.978 4.120 0.000 0.000 0.441 45 V C -0.293 175.914 176.094 0.189 0.000 0.682 45 V CA -0.223 62.178 62.300 0.167 0.000 1.972 45 V CB -0.454 31.426 31.823 0.095 0.000 2.455 45 V HN 0.720 nan 8.190 nan 0.000 0.490 46 R N 3.701 124.253 120.500 0.087 0.000 2.694 46 R HA 0.487 4.827 4.340 0.000 0.000 0.268 46 R C 0.794 177.071 176.300 -0.039 0.000 1.061 46 R CA 0.386 56.419 56.100 -0.112 0.000 1.133 46 R CB 0.852 31.015 30.300 -0.227 0.000 1.020 46 R HN 0.564 nan 8.270 nan 0.000 0.475 47 V N -0.563 119.326 119.914 -0.043 0.000 3.090 47 V HA 0.222 4.342 4.120 0.000 0.000 0.237 47 V C -0.103 176.067 176.094 0.128 0.000 1.209 47 V CA 0.085 62.407 62.300 0.037 0.000 1.209 47 V CB -0.062 31.784 31.823 0.039 0.000 0.971 47 V HN 0.739 nan 8.190 nan 0.000 0.477 48 W N -0.950 120.237 121.300 -0.188 0.000 3.019 48 W HA 0.766 5.426 4.660 0.000 0.000 0.412 48 W C -1.360 175.053 176.519 -0.176 0.000 1.087 48 W CA -0.270 56.987 57.345 -0.146 0.000 1.170 48 W CB 1.336 30.694 29.460 -0.170 0.000 1.483 48 W HN 0.236 nan 8.180 nan 0.000 0.606 49 A N -0.154 121.881 122.820 -1.308 0.000 2.586 49 A HA 0.370 4.690 4.320 0.000 0.000 0.303 49 A C 0.139 177.029 177.584 -1.158 0.000 0.915 49 A CA 0.051 51.444 52.037 -1.073 0.000 0.626 49 A CB -0.440 18.237 19.000 -0.538 0.000 1.331 49 A HN 1.132 nan 8.150 nan 0.000 0.424 50 S N 1.318 116.432 115.700 -0.977 0.000 2.481 50 S HA -0.009 4.461 4.470 0.000 0.000 0.231 50 S C 0.694 175.042 174.600 -0.419 0.000 0.996 50 S CA 0.908 58.590 58.200 -0.864 0.000 0.942 50 S CB -0.485 61.831 63.200 -1.474 0.000 0.768 50 S HN 1.582 nan 8.310 nan 0.000 0.520 51 N N 0.945 119.456 118.700 -0.316 0.000 2.780 51 N HA -0.120 4.620 4.740 0.000 0.000 0.248 51 N C 0.211 175.655 175.510 -0.110 0.000 1.102 51 N CA 1.326 54.276 53.050 -0.167 0.000 0.697 51 N CB -2.299 36.121 38.487 -0.112 0.000 1.028 51 N HN 0.829 nan 8.380 nan 0.000 0.554 52 T N -4.332 110.139 114.554 -0.137 0.000 3.091 52 T HA 0.512 4.862 4.350 0.000 0.000 0.277 52 T C 0.653 175.306 174.700 -0.079 0.000 0.996 52 T CA 0.270 62.316 62.100 -0.089 0.000 0.897 52 T CB 0.588 69.386 68.868 -0.116 0.000 1.109 52 T HN 0.498 nan 8.240 nan 0.000 0.534 53 A N 0.573 123.344 122.820 -0.082 0.000 2.488 53 A HA 0.676 4.996 4.320 0.000 0.000 0.249 53 A C 1.491 179.053 177.584 -0.036 0.000 1.083 53 A CA 0.483 52.486 52.037 -0.056 0.000 0.768 53 A CB -0.587 18.379 19.000 -0.056 0.000 1.017 53 A HN 1.204 nan 8.150 nan 0.000 0.496 54 G N 1.065 109.851 108.800 -0.024 0.000 3.151 54 G HA2 0.270 4.230 3.960 0.000 0.000 0.197 54 G HA3 0.270 4.230 3.960 0.000 0.000 0.197 54 G C 0.790 175.683 174.900 -0.011 0.000 1.682 54 G CA 0.336 45.426 45.100 -0.016 0.000 1.205 54 G HN 1.957 nan 8.290 nan 0.000 0.510 55 A N 0.235 123.049 122.820 -0.011 0.000 2.260 55 A HA 0.677 4.997 4.320 0.000 0.000 0.278 55 A C 2.208 179.788 177.584 -0.005 0.000 1.269 55 A CA 1.909 53.943 52.037 -0.006 0.000 0.824 55 A CB -0.617 18.382 19.000 -0.001 0.000 1.238 55 A HN 2.057 nan 8.150 nan 0.000 0.507 56 T N -1.843 112.710 114.554 -0.001 0.000 2.238 56 T HA -0.083 4.267 4.350 0.000 0.000 0.209 56 T C 1.012 175.716 174.700 0.007 0.000 1.608 56 T CA 2.370 64.472 62.100 0.003 0.000 1.140 56 T CB -0.959 67.912 68.868 0.004 0.000 0.854 56 T HN 2.063 nan 8.240 nan 0.000 0.402 57 G N 0.198 109.005 108.800 0.011 0.000 5.233 57 G HA2 0.456 4.416 3.960 0.000 0.000 0.203 57 G HA3 0.456 4.416 3.960 0.000 0.000 0.203 57 G C 0.082 174.995 174.900 0.023 0.000 0.734 57 G CA -0.266 44.846 45.100 0.019 0.000 0.662 57 G HN 0.905 nan 8.290 nan 0.000 0.468 58 c N -0.040 118.565 118.600 0.009 0.000 2.758 58 c HA 0.831 5.402 4.570 0.000 0.000 0.371 58 c C 0.514 174.592 174.090 -0.020 0.000 1.342 58 c CA -0.421 55.903 56.329 -0.008 0.000 2.257 58 c CB 0.535 43.031 42.510 -0.023 0.000 2.621 58 c HN 0.588 nan 8.230 nan 0.000 0.730 59 R N -1.053 119.404 120.500 -0.072 0.000 2.664 59 R HA 0.551 4.891 4.340 0.000 0.000 0.260 59 R C 0.075 176.283 176.300 -0.155 0.000 1.062 59 R CA 0.248 56.252 56.100 -0.159 0.000 0.902 59 R CB 0.943 31.092 30.300 -0.252 0.000 1.258 59 R HN 0.752 nan 8.270 nan 0.000 0.465 60 A N 0.832 123.534 122.820 -0.197 0.000 1.944 60 A HA 0.414 4.734 4.320 0.000 0.000 0.207 60 A C -0.245 177.235 177.584 -0.173 0.000 1.265 60 A CA 0.710 52.641 52.037 -0.177 0.000 0.712 60 A CB 0.225 19.108 19.000 -0.196 0.000 0.915 60 A HN 0.557 nan 8.150 nan 0.000 0.470 61 V N -0.480 119.336 119.914 -0.164 0.000 3.625 61 V HA -0.173 3.947 4.120 0.000 0.000 0.501 61 V C -0.599 175.438 176.094 -0.095 0.000 0.682 61 V CA 0.840 63.069 62.300 -0.117 0.000 2.035 61 V CB -0.659 31.102 31.823 -0.102 0.000 2.457 61 V HN 0.793 nan 8.190 nan 0.000 0.508 62 L N 6.321 127.488 121.223 -0.093 0.000 2.307 62 L HA 0.696 5.036 4.340 0.000 0.000 0.284 62 L C 0.105 176.923 176.870 -0.087 0.000 1.023 62 L CA 0.202 54.983 54.840 -0.098 0.000 0.810 62 L CB 1.815 43.814 42.059 -0.100 0.000 1.231 62 L HN 0.780 nan 8.230 nan 0.000 0.423 63 Q N 1.492 121.219 119.800 -0.121 0.000 2.249 63 Q HA 0.308 4.648 4.340 0.000 0.000 0.226 63 Q C 1.221 177.172 176.000 -0.081 0.000 0.983 63 Q CA 0.245 55.989 55.803 -0.099 0.000 0.930 63 Q CB 1.763 30.438 28.738 -0.105 0.000 1.193 63 Q HN 0.810 nan 8.270 nan 0.000 0.508 64 S N 0.586 116.272 115.700 -0.024 0.000 2.428 64 S HA -0.173 4.297 4.470 0.000 0.000 0.240 64 S C -0.013 174.585 174.600 -0.002 0.000 1.036 64 S CA 1.791 60.021 58.200 0.049 0.000 1.009 64 S CB -0.259 62.962 63.200 0.035 0.000 0.803 64 S HN 0.677 nan 8.310 nan 0.000 0.486 65 D N -0.819 119.459 120.400 -0.204 0.000 2.749 65 D HA 0.351 4.991 4.640 0.000 0.000 0.338 65 D C 0.452 176.221 176.300 -0.885 0.000 1.236 65 D CA -0.278 53.498 54.000 -0.374 0.000 0.845 65 D CB -0.499 40.224 40.800 -0.127 0.000 1.080 65 D HN 0.117 nan 8.370 nan 0.000 0.497 66 G N 0.994 108.920 108.800 -1.458 0.000 2.359 66 G HA2 -0.261 3.699 3.960 0.000 0.000 0.278 66 G HA3 -0.261 3.699 3.960 0.000 0.000 0.278 66 G C -0.253 174.373 174.900 -0.456 0.000 0.872 66 G CA 0.021 44.591 45.100 -0.884 0.000 1.185 66 G HN 0.494 nan 8.290 nan 0.000 0.474 67 L N 0.824 121.835 121.223 -0.352 0.000 2.272 67 L HA 0.558 4.898 4.340 0.000 0.000 0.284 67 L C 0.506 177.215 176.870 -0.269 0.000 1.045 67 L CA -0.865 53.796 54.840 -0.299 0.000 0.842 67 L CB 1.287 43.205 42.059 -0.235 0.000 1.224 67 L HN 0.317 nan 8.230 nan 0.000 0.430 68 L N 5.667 126.705 121.223 -0.309 0.000 2.453 68 L HA 0.360 4.700 4.340 0.000 0.000 0.272 68 L C -0.336 176.510 176.870 -0.039 0.000 1.182 68 L CA 0.339 55.100 54.840 -0.132 0.000 0.858 68 L CB 0.783 42.790 42.059 -0.088 0.000 1.120 68 L HN 0.466 nan 8.230 nan 0.000 0.474 69 V N 2.999 122.905 119.914 -0.014 0.000 2.735 69 V HA 0.679 4.799 4.120 0.000 0.000 0.310 69 V C -0.640 175.487 176.094 0.056 0.000 1.061 69 V CA -0.795 61.525 62.300 0.034 0.000 0.913 69 V CB 1.887 33.699 31.823 -0.018 0.000 1.005 69 V HN 0.572 nan 8.190 nan 0.000 0.428 70 I N 4.181 124.820 120.570 0.115 0.000 2.533 70 I HA 0.693 4.863 4.170 0.000 0.000 0.290 70 I C -0.790 175.347 176.117 0.034 0.000 1.056 70 I CA -0.408 60.907 61.300 0.024 0.000 1.057 70 I CB 1.822 39.829 38.000 0.012 0.000 1.240 70 I HN 0.610 nan 8.210 nan 0.000 0.423 71 L N 4.758 125.979 121.223 -0.004 0.000 2.472 71 L HA 0.501 4.841 4.340 0.000 0.000 0.260 71 L C -0.457 176.407 176.870 -0.009 0.000 0.963 71 L CA -0.376 54.463 54.840 -0.003 0.000 0.829 71 L CB 2.608 44.655 42.059 -0.021 0.000 1.348 71 L HN 0.497 nan 8.230 nan 0.000 0.408 72 T N 1.389 115.942 114.554 -0.003 0.000 2.874 72 T HA 0.377 4.727 4.350 0.000 0.000 0.281 72 T C 1.355 176.059 174.700 0.006 0.000 0.994 72 T CA 0.456 62.556 62.100 0.001 0.000 1.015 72 T CB 1.741 70.612 68.868 0.004 0.000 1.028 72 T HN 0.759 nan 8.240 nan 0.000 0.523 73 A N 1.600 124.427 122.820 0.012 0.000 1.887 73 A HA -0.285 4.035 4.320 0.000 0.000 0.225 73 A C 1.895 179.487 177.584 0.013 0.000 1.464 73 A CA 2.122 54.169 52.037 0.017 0.000 0.717 73 A CB -0.998 18.010 19.000 0.014 0.000 0.848 73 A HN 0.884 nan 8.150 nan 0.000 0.477 74 Q N -1.394 118.412 119.800 0.009 0.000 2.466 74 Q HA -0.035 4.305 4.340 0.000 0.000 0.210 74 Q C 0.141 176.144 176.000 0.005 0.000 0.961 74 Q CA 0.405 56.213 55.803 0.007 0.000 0.953 74 Q CB 0.025 28.766 28.738 0.006 0.000 1.011 74 Q HN 0.718 nan 8.270 nan 0.000 0.516 75 N N -0.060 118.643 118.700 0.005 0.000 2.909 75 N HA -0.138 4.602 4.740 0.000 0.000 0.242 75 N C -0.376 175.134 175.510 -0.000 0.000 0.975 75 N CA 1.669 54.720 53.050 0.002 0.000 0.921 75 N CB -1.249 37.240 38.487 0.003 0.000 1.112 75 N HN 0.389 nan 8.380 nan 0.000 0.581 76 T N 0.078 114.634 114.554 0.002 0.000 2.747 76 T HA 0.504 4.854 4.350 0.000 0.000 0.301 76 T C 0.919 175.623 174.700 0.007 0.000 0.952 76 T CA -0.560 61.542 62.100 0.002 0.000 0.983 76 T CB -0.164 68.707 68.868 0.004 0.000 0.930 76 T HN 0.232 nan 8.240 nan 0.000 0.494 77 I N 3.253 123.828 120.570 0.009 0.000 3.214 77 I HA -0.250 3.920 4.170 0.000 0.000 0.321 77 I C 1.443 177.584 176.117 0.040 0.000 1.013 77 I CA 0.348 61.664 61.300 0.027 0.000 1.935 77 I CB 0.325 38.335 38.000 0.017 0.000 1.056 77 I HN 0.664 nan 8.210 nan 0.000 0.429 78 R N 2.792 123.340 120.500 0.080 0.000 2.568 78 R HA 0.211 4.551 4.340 0.000 0.000 0.254 78 R C -1.031 175.382 176.300 0.188 0.000 0.925 78 R CA -0.007 56.147 56.100 0.090 0.000 1.025 78 R CB 0.667 30.994 30.300 0.046 0.000 1.428 78 R HN 0.730 nan 8.270 nan 0.000 0.573 79 W N -0.689 120.580 121.300 -0.053 0.000 3.645 79 W HA 0.516 5.176 4.660 0.000 0.000 0.285 79 W C -1.743 174.735 176.519 -0.068 0.000 1.266 79 W CA -0.358 56.956 57.345 -0.053 0.000 1.212 79 W CB 1.151 30.575 29.460 -0.060 0.000 1.306 79 W HN -0.194 nan 8.180 nan 0.000 0.552 80 S N 2.885 118.442 115.700 -0.239 0.000 2.668 80 S HA 0.231 4.701 4.470 0.000 0.000 0.277 80 S C 0.322 174.261 174.600 -1.102 0.000 1.170 80 S CA 0.047 57.978 58.200 -0.449 0.000 0.994 80 S CB 1.581 64.597 63.200 -0.308 0.000 1.051 80 S HN 0.809 nan 8.310 nan 0.000 0.484 81 S N 3.678 118.632 115.700 -1.244 0.000 2.693 81 S HA 0.272 4.742 4.470 0.000 0.000 0.243 81 S C 1.173 175.381 174.600 -0.653 0.000 0.973 81 S CA 1.616 59.085 58.200 -1.218 0.000 0.969 81 S CB -1.366 61.203 63.200 -1.051 0.000 0.771 81 S HN 1.880 nan 8.310 nan 0.000 0.542 82 G N -0.030 108.540 108.800 -0.382 0.000 2.466 82 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 82 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 82 G C -0.140 174.675 174.900 -0.141 0.000 1.237 82 G CA -0.428 44.571 45.100 -0.169 0.000 0.954 82 G HN 1.051 nan 8.290 nan 0.000 0.580 83 T N 0.731 115.258 114.554 -0.046 0.000 2.499 83 T HA 0.235 4.585 4.350 0.000 0.000 0.208 83 T C 0.125 174.779 174.700 -0.077 0.000 1.023 83 T CA 1.658 63.751 62.100 -0.011 0.000 1.166 83 T CB -0.226 68.696 68.868 0.090 0.000 0.998 83 T HN 0.745 nan 8.240 nan 0.000 0.447 84 K N 1.751 122.106 120.400 -0.076 0.000 2.482 84 K HA 0.664 4.984 4.320 0.000 0.000 0.251 84 K C 0.582 177.159 176.600 -0.038 0.000 0.936 84 K CA -0.704 55.517 56.287 -0.110 0.000 0.791 84 K CB 2.685 35.132 32.500 -0.089 0.000 1.213 84 K HN 0.649 nan 8.250 nan 0.000 0.428 85 G N 0.020 108.821 108.800 0.002 0.000 3.264 85 G HA2 0.231 4.191 3.960 0.000 0.000 0.168 85 G HA3 0.231 4.191 3.960 0.000 0.000 0.168 85 G C 0.314 175.290 174.900 0.128 0.000 1.145 85 G CA -0.370 44.788 45.100 0.096 0.000 0.855 85 G HN 0.505 nan 8.290 nan 0.000 0.629 86 S N -0.689 115.136 115.700 0.209 0.000 2.503 86 S HA -0.065 4.405 4.470 0.000 0.000 0.485 86 S C 0.576 175.292 174.600 0.195 0.000 1.279 86 S CA 1.900 60.217 58.200 0.194 0.000 2.774 86 S CB -0.606 62.739 63.200 0.243 0.000 1.431 86 S HN 1.078 nan 8.310 nan 0.000 0.344 87 I N -1.562 119.164 120.570 0.259 0.000 5.320 87 I HA 0.178 4.348 4.170 0.000 0.000 0.227 87 I C -0.234 175.983 176.117 0.167 0.000 1.794 87 I CA -0.200 61.236 61.300 0.227 0.000 1.684 87 I CB -1.243 36.835 38.000 0.130 0.000 3.280 87 I HN 0.558 nan 8.210 nan 0.000 0.299 88 G N 2.144 111.050 108.800 0.177 0.000 3.359 88 G HA2 0.430 4.390 3.960 0.000 0.000 0.187 88 G HA3 0.430 4.390 3.960 0.000 0.000 0.187 88 G C -0.627 174.376 174.900 0.172 0.000 1.294 88 G CA -0.225 44.939 45.100 0.107 0.000 0.769 88 G HN 0.269 nan 8.290 nan 0.000 0.733 89 N N 0.941 119.681 118.700 0.067 0.000 2.415 89 N HA 0.482 5.222 4.740 0.000 0.000 0.246 89 N C -1.298 174.259 175.510 0.078 0.000 1.078 89 N CA -0.161 52.962 53.050 0.123 0.000 0.942 89 N CB 0.614 39.203 38.487 0.170 0.000 1.140 89 N HN 0.269 nan 8.380 nan 0.000 0.501 90 Y N -0.216 120.213 120.300 0.215 0.000 2.545 90 Y HA 0.611 5.161 4.550 0.000 0.000 0.324 90 Y C 0.729 176.471 175.900 -0.264 0.000 1.220 90 Y CA -1.340 56.814 58.100 0.090 0.000 1.290 90 Y CB 0.653 39.143 38.460 0.049 0.000 1.355 90 Y HN 0.162 nan 8.280 nan 0.000 0.516 91 V N 0.199 119.983 119.914 -0.216 0.000 2.638 91 V HA 0.597 4.717 4.120 0.000 0.000 0.306 91 V C -1.249 174.724 176.094 -0.202 0.000 1.052 91 V CA -1.094 61.004 62.300 -0.337 0.000 0.885 91 V CB 1.603 33.076 31.823 -0.583 0.000 0.999 91 V HN 0.768 nan 8.190 nan 0.000 0.424 92 L N 6.258 127.364 121.223 -0.195 0.000 2.297 92 L HA 0.808 5.148 4.340 0.000 0.000 0.277 92 L C -0.367 176.412 176.870 -0.152 0.000 1.040 92 L CA -0.544 54.218 54.840 -0.131 0.000 0.867 92 L CB 1.149 43.164 42.059 -0.073 0.000 1.244 92 L HN 0.877 nan 8.230 nan 0.000 0.433 93 V N 5.976 125.796 119.914 -0.157 0.000 2.612 93 V HA 0.568 4.688 4.120 0.000 0.000 0.301 93 V C -0.738 175.330 176.094 -0.044 0.000 1.046 93 V CA -0.652 61.581 62.300 -0.111 0.000 0.946 93 V CB 1.837 33.602 31.823 -0.096 0.000 1.003 93 V HN 0.784 nan 8.190 nan 0.000 0.459 94 L N 6.010 127.232 121.223 -0.001 0.000 2.319 94 L HA 0.626 4.966 4.340 0.000 0.000 0.281 94 L C 0.048 176.888 176.870 -0.051 0.000 1.005 94 L CA -0.166 54.669 54.840 -0.008 0.000 0.828 94 L CB 1.518 43.629 42.059 0.085 0.000 1.227 94 L HN 0.873 nan 8.230 nan 0.000 0.415 95 Q N 4.308 124.037 119.800 -0.120 0.000 2.514 95 Q HA 0.460 4.801 4.340 0.000 0.000 0.169 95 Q C -1.933 174.022 176.000 -0.075 0.000 1.027 95 Q CA -1.582 54.177 55.803 -0.074 0.000 0.988 95 Q CB -0.025 28.680 28.738 -0.056 0.000 2.123 95 Q HN 0.481 nan 8.270 nan 0.000 0.480 96 P HA -0.065 nan 4.420 nan 0.000 0.230 96 P C -0.163 177.119 177.300 -0.029 0.000 1.168 96 P CA 1.102 64.224 63.100 0.037 0.000 0.793 96 P CB -0.042 31.703 31.700 0.075 0.000 0.851 97 D N -0.654 119.691 120.400 -0.092 0.000 2.519 97 D HA 0.006 4.646 4.640 0.000 0.000 0.238 97 D C 0.770 176.899 176.300 -0.285 0.000 1.192 97 D CA -0.444 53.490 54.000 -0.109 0.000 0.835 97 D CB -0.543 40.226 40.800 -0.051 0.000 0.975 97 D HN -0.248 nan 8.370 nan 0.000 0.490 98 R N -0.937 119.196 120.500 -0.612 0.000 3.847 98 R HA -0.201 4.139 4.340 0.000 0.000 0.304 98 R C -0.809 175.218 176.300 -0.454 0.000 1.203 98 R CA 1.220 56.836 56.100 -0.807 0.000 0.835 98 R CB -2.432 27.322 30.300 -0.911 0.000 1.253 98 R HN 0.465 nan 8.270 nan 0.000 0.516 99 T N -0.322 114.040 114.554 -0.319 0.000 2.859 99 T HA 0.536 4.886 4.350 0.000 0.000 0.281 99 T C 0.025 174.559 174.700 -0.277 0.000 1.005 99 T CA -0.193 61.728 62.100 -0.299 0.000 1.025 99 T CB 1.352 70.072 68.868 -0.247 0.000 0.977 99 T HN 0.232 nan 8.240 nan 0.000 0.458 100 V N 3.161 122.864 119.914 -0.351 0.000 2.394 100 V HA 0.834 4.954 4.120 0.000 0.000 0.282 100 V C -0.050 175.991 176.094 -0.088 0.000 1.031 100 V CA -0.427 61.776 62.300 -0.162 0.000 0.881 100 V CB 1.031 32.763 31.823 -0.152 0.000 0.982 100 V HN 0.902 nan 8.190 nan 0.000 0.451 101 T N 5.384 119.918 114.554 -0.034 0.000 2.906 101 T HA 0.712 5.062 4.350 0.000 0.000 0.295 101 T C -0.682 173.930 174.700 -0.148 0.000 1.061 101 T CA -0.308 61.761 62.100 -0.052 0.000 1.000 101 T CB 1.862 70.547 68.868 -0.305 0.000 1.103 101 T HN 0.648 nan 8.240 nan 0.000 0.486 102 I N 2.492 123.035 120.570 -0.045 0.000 2.382 102 I HA 0.399 4.569 4.170 0.000 0.000 0.286 102 I C -0.842 175.228 176.117 -0.079 0.000 1.002 102 I CA -0.581 60.666 61.300 -0.089 0.000 1.135 102 I CB 0.851 38.886 38.000 0.058 0.000 1.288 102 I HN 0.618 nan 8.210 nan 0.000 0.448 103 Y N 3.895 124.302 120.300 0.178 0.000 2.432 103 Y HA 0.771 5.321 4.550 0.000 0.000 0.322 103 Y C 0.915 176.974 175.900 0.265 0.000 1.246 103 Y CA -0.994 57.217 58.100 0.185 0.000 1.268 103 Y CB 1.926 40.480 38.460 0.158 0.000 1.276 103 Y HN 0.578 nan 8.280 nan 0.000 0.499 104 G N 2.490 111.497 108.800 0.345 0.000 2.151 104 G HA2 0.390 4.350 3.960 0.000 0.000 0.183 104 G HA3 0.390 4.350 3.960 0.000 0.000 0.183 104 G C -3.653 171.277 174.900 0.050 0.000 1.472 104 G CA -0.600 44.567 45.100 0.111 0.000 1.060 104 G HN 0.369 nan 8.290 nan 0.000 0.641 105 P HA 0.600 nan 4.420 nan 0.000 0.288 105 P C 0.180 177.291 177.300 -0.314 0.000 0.999 105 P CA 0.574 63.476 63.100 -0.329 0.000 1.326 105 P CB 1.453 33.028 31.700 -0.208 0.000 1.598 106 G N -0.756 107.851 108.800 -0.320 0.000 3.247 106 G HA2 0.606 4.566 3.960 0.000 0.000 0.163 106 G HA3 0.606 4.566 3.960 0.000 0.000 0.163 106 G C -0.289 174.432 174.900 -0.299 0.000 1.206 106 G CA 0.071 44.917 45.100 -0.423 0.000 0.918 106 G HN 0.621 nan 8.290 nan 0.000 0.625 107 L N -3.171 117.946 121.223 -0.176 0.000 1.745 107 L HA -0.010 4.330 4.340 0.000 0.000 0.497 107 L C -0.729 176.181 176.870 0.066 0.000 0.744 107 L CA 1.570 56.379 54.840 -0.053 0.000 2.814 107 L CB -1.476 40.556 42.059 -0.045 0.000 0.951 107 L HN 0.906 nan 8.230 nan 0.000 0.658 108 W N 2.021 123.219 121.300 -0.170 0.000 3.259 108 W HA 0.610 5.270 4.660 0.000 0.000 0.331 108 W C -0.846 175.590 176.519 -0.139 0.000 1.144 108 W CA -0.417 56.858 57.345 -0.117 0.000 1.227 108 W CB 1.006 30.416 29.460 -0.083 0.000 1.371 108 W HN 0.116 nan 8.180 nan 0.000 0.491 109 D N 1.729 121.670 120.400 -0.764 0.000 2.387 109 D HA 0.281 4.921 4.640 0.000 0.000 0.255 109 D C 0.705 176.153 176.300 -1.419 0.000 1.081 109 D CA -0.421 53.053 54.000 -0.876 0.000 0.994 109 D CB 1.841 42.319 40.800 -0.537 0.000 1.127 109 D HN 0.297 nan 8.370 nan 0.000 0.513 110 S N -0.327 114.723 115.700 -1.084 0.000 2.561 110 S HA 0.106 4.576 4.470 0.000 0.000 0.225 110 S C 1.814 176.168 174.600 -0.410 0.000 0.977 110 S CA 0.536 58.212 58.200 -0.873 0.000 0.926 110 S CB -0.420 62.306 63.200 -0.791 0.000 0.769 110 S HN 0.737 nan 8.310 nan 0.000 0.533 111 G N 1.410 110.023 108.800 -0.312 0.000 2.317 111 G HA2 -0.435 3.525 3.960 0.000 0.000 0.265 111 G HA3 -0.435 3.525 3.960 0.000 0.000 0.265 111 G C 1.096 175.945 174.900 -0.085 0.000 0.983 111 G CA 1.465 46.473 45.100 -0.154 0.000 0.641 111 G HN 0.623 nan 8.290 nan 0.000 0.556 112 T N 0.627 115.137 114.554 -0.073 0.000 3.139 112 T HA 0.200 4.550 4.350 0.000 0.000 0.267 112 T C 1.692 176.365 174.700 -0.044 0.000 1.164 112 T CA 1.455 63.534 62.100 -0.036 0.000 1.075 112 T CB -0.609 68.247 68.868 -0.021 0.000 0.904 112 T HN 0.807 nan 8.240 nan 0.000 0.540 124 G N 1.793 110.613 108.800 0.034 0.000 2.175 124 G HA2 -0.341 3.619 3.960 0.000 0.000 0.244 124 G HA3 -0.341 3.619 3.960 0.000 0.000 0.244 124 G C 0.791 175.703 174.900 0.020 0.000 0.982 124 G CA 0.890 46.008 45.100 0.031 0.000 0.641 124 G HN 0.910 nan 8.290 nan 0.000 0.527 125 N N -0.015 118.692 118.700 0.013 0.000 2.187 125 N HA -0.139 4.601 4.740 0.000 0.000 0.194 125 N C 1.278 176.752 175.510 -0.061 0.000 1.002 125 N CA 1.257 54.302 53.050 -0.008 0.000 0.882 125 N CB -0.210 38.300 38.487 0.038 0.000 1.003 125 N HN 0.461 nan 8.380 nan 0.000 0.443 126 S N 0.013 115.676 115.700 -0.061 0.000 2.584 126 S HA 0.317 4.787 4.470 0.000 0.000 0.270 126 S C -0.193 174.336 174.600 -0.118 0.000 1.346 126 S CA -0.579 57.565 58.200 -0.094 0.000 1.018 126 S CB 0.568 63.747 63.200 -0.035 0.000 0.899 126 S HN 0.338 nan 8.310 nan 0.000 0.542 127 I N 4.280 124.773 120.570 -0.128 0.000 2.563 127 I HA 0.323 4.493 4.170 0.000 0.000 0.281 127 I C -1.451 174.649 176.117 -0.029 0.000 1.110 127 I CA -0.640 60.629 61.300 -0.053 0.000 1.073 127 I CB 0.566 38.553 38.000 -0.020 0.000 1.215 127 I HN 0.476 nan 8.210 nan 0.000 0.460 128 L N 6.894 128.003 121.223 -0.190 0.000 2.475 128 L HA 0.272 4.612 4.340 0.000 0.000 0.253 128 L C 0.877 177.530 176.870 -0.362 0.000 1.198 128 L CA -0.080 54.400 54.840 -0.601 0.000 0.814 128 L CB 0.169 41.708 42.059 -0.867 0.000 1.134 128 L HN 0.590 nan 8.230 nan 0.000 0.478 129 Y N -1.870 118.454 120.300 0.040 0.000 2.159 129 Y HA 0.202 4.752 4.550 0.000 0.000 0.285 129 Y C 1.409 177.309 175.900 0.001 0.000 1.106 129 Y CA 0.355 58.469 58.100 0.023 0.000 1.095 129 Y CB -0.451 37.997 38.460 -0.020 0.000 1.015 129 Y HN 0.487 nan 8.280 nan 0.000 0.491 130 S N -1.516 114.438 115.700 0.423 0.000 4.504 130 S HA 0.137 4.608 4.470 0.000 0.000 0.056 130 S C -0.420 174.269 174.600 0.147 0.000 0.859 130 S CA 0.145 58.451 58.200 0.177 0.000 0.883 130 S CB -0.853 62.397 63.200 0.084 0.000 0.592 130 S HN 0.522 nan 8.310 nan 0.000 0.782 131 T N 1.203 115.943 114.554 0.310 0.000 2.551 131 T HA 0.520 4.870 4.350 0.000 0.000 0.249 131 T C -0.181 174.620 174.700 0.168 0.000 0.851 131 T CA -0.773 61.329 62.100 0.003 0.000 1.149 131 T CB 0.711 69.312 68.868 -0.444 0.000 1.456 131 T HN 0.407 nan 8.240 nan 0.000 0.514 137 H N 1.880 120.945 119.070 -0.008 0.000 2.696 137 H HA 0.267 4.823 4.556 0.000 0.000 0.221 137 H C -2.750 172.572 175.328 -0.011 0.000 1.399 137 H CA -0.775 55.264 56.048 -0.016 0.000 1.408 137 H CB 1.223 30.998 29.762 0.020 0.000 1.853 137 H HN 0.554 nan 8.280 nan 0.000 0.546 138 P HA 0.031 nan 4.420 nan 0.000 0.268 138 P C 0.700 178.071 177.300 0.118 0.000 1.205 138 P CA 0.131 63.313 63.100 0.136 0.000 0.771 138 P CB 1.464 33.216 31.700 0.087 0.000 0.858 139 Q N 0.606 120.516 119.800 0.183 0.000 2.149 139 Q HA 0.178 4.518 4.340 0.000 0.000 0.221 139 Q C -0.203 175.866 176.000 0.116 0.000 0.807 139 Q CA -0.063 55.834 55.803 0.157 0.000 1.000 139 Q CB 0.721 29.609 28.738 0.250 0.000 1.157 139 Q HN 0.617 nan 8.270 nan 0.000 0.487 140 T N -1.798 112.819 114.554 0.104 0.000 2.722 140 T HA 0.468 4.818 4.350 0.000 0.000 0.314 140 T C -2.334 172.398 174.700 0.053 0.000 1.675 140 T CA -0.663 61.463 62.100 0.043 0.000 1.003 140 T CB 1.043 69.908 68.868 -0.006 0.000 1.602 140 T HN 0.052 nan 8.240 nan 0.000 0.496 141 L N 2.301 123.507 121.223 -0.028 0.000 2.385 141 L HA 0.709 5.049 4.340 0.000 0.000 0.273 141 L C 0.098 176.963 176.870 -0.008 0.000 0.990 141 L CA -0.327 54.535 54.840 0.037 0.000 0.821 141 L CB 1.957 44.047 42.059 0.052 0.000 1.279 141 L HN 0.912 nan 8.230 nan 0.000 0.412 142 H N 2.838 121.936 119.070 0.046 0.000 3.680 142 H HA 0.693 5.249 4.556 0.000 0.000 0.260 142 H C -0.361 174.990 175.328 0.038 0.000 1.183 142 H CA 0.496 56.568 56.048 0.039 0.000 1.159 142 H CB 1.375 31.158 29.762 0.034 0.000 1.567 142 H HN 0.588 nan 8.280 nan 0.000 0.648 143 A N -0.042 122.865 122.820 0.145 0.000 2.360 143 A HA 0.054 4.374 4.320 0.000 0.000 0.478 143 A C 0.684 178.316 177.584 0.081 0.000 0.557 143 A CA -0.161 51.936 52.037 0.099 0.000 0.443 143 A CB -1.225 17.828 19.000 0.088 0.000 2.547 143 A HN 0.156 nan 8.150 nan 0.000 0.425 144 T N -0.551 114.044 114.554 0.068 0.000 3.274 144 T HA -0.237 4.113 4.350 0.000 0.000 0.381 144 T C 0.197 174.935 174.700 0.063 0.000 0.769 144 T CA 2.287 64.421 62.100 0.057 0.000 2.120 144 T CB -1.313 67.577 68.868 0.037 0.000 1.710 144 T HN 1.071 nan 8.240 nan 0.000 0.595 145 Q N -0.820 119.030 119.800 0.085 0.000 2.337 145 Q HA 0.565 4.905 4.340 0.000 0.000 0.264 145 Q C 0.205 176.261 176.000 0.095 0.000 1.007 145 Q CA -0.443 55.417 55.803 0.095 0.000 0.727 145 Q CB 1.512 30.335 28.738 0.142 0.000 1.256 145 Q HN 0.154 nan 8.270 nan 0.000 0.467 146 S N 2.497 118.245 115.700 0.081 0.000 2.617 146 S HA 0.199 4.669 4.470 0.000 0.000 0.278 146 S C -0.919 173.719 174.600 0.063 0.000 1.082 146 S CA -0.185 58.064 58.200 0.081 0.000 1.228 146 S CB 0.394 63.648 63.200 0.091 0.000 1.130 146 S HN 0.637 nan 8.310 nan 0.000 0.621 147 L N 2.493 123.743 121.223 0.044 0.000 2.931 147 L HA -0.148 4.192 4.340 0.000 0.000 0.514 147 L C -0.806 176.101 176.870 0.061 0.000 1.002 147 L CA 1.003 55.860 54.840 0.028 0.000 1.270 147 L CB -0.546 41.507 42.059 -0.010 0.000 1.204 147 L HN 0.520 nan 8.230 nan 0.000 0.600 148 Q N 2.546 122.385 119.800 0.064 0.000 2.418 148 Q HA 0.818 5.158 4.340 0.000 0.000 0.282 148 Q C -0.236 175.818 176.000 0.089 0.000 1.044 148 Q CA -0.739 55.122 55.803 0.096 0.000 0.813 148 Q CB 1.556 30.346 28.738 0.087 0.000 1.428 148 Q HN 0.381 nan 8.270 nan 0.000 0.402 149 L N -0.494 120.797 121.223 0.113 0.000 2.666 149 L HA 0.436 4.776 4.340 0.000 0.000 0.184 149 L C 0.993 177.846 176.870 -0.029 0.000 1.092 149 L CA 0.907 55.782 54.840 0.057 0.000 0.857 149 L CB 0.628 42.722 42.059 0.059 0.000 1.281 149 L HN 0.805 nan 8.230 nan 0.000 0.489 150 S N -1.315 114.328 115.700 -0.094 0.000 4.848 150 S HA 0.239 4.709 4.470 0.000 0.000 0.151 150 S C -1.865 172.686 174.600 -0.082 0.000 1.055 150 S CA 0.437 58.558 58.200 -0.131 0.000 1.208 150 S CB -0.382 62.687 63.200 -0.218 0.000 2.035 150 S HN 0.143 nan 8.310 nan 0.000 0.792 151 P HA 0.117 nan 4.420 nan 0.000 0.231 151 P C 0.000 177.441 177.300 0.235 0.000 1.168 151 P CA 0.366 63.510 63.100 0.075 0.000 0.779 151 P CB -0.139 31.606 31.700 0.076 0.000 0.844 152 Y N 2.130 122.470 120.300 0.067 0.000 2.326 152 Y HA 0.274 4.824 4.550 0.000 0.000 0.333 152 Y C 1.195 177.149 175.900 0.089 0.000 1.240 152 Y CA -0.972 57.180 58.100 0.087 0.000 1.365 152 Y CB 0.678 39.177 38.460 0.065 0.000 1.289 152 Y HN -0.064 nan 8.280 nan 0.000 0.548 153 R N 1.994 122.678 120.500 0.308 0.000 3.070 153 R HA 0.245 4.586 4.340 0.000 0.000 0.249 153 R C -2.318 174.091 176.300 0.182 0.000 1.124 153 R CA -0.816 55.412 56.100 0.214 0.000 1.111 153 R CB 0.441 30.866 30.300 0.209 0.000 1.268 153 R HN 0.560 nan 8.270 nan 0.000 0.466 154 L N 3.498 124.789 121.223 0.114 0.000 2.360 154 L HA 0.406 4.746 4.340 0.000 0.000 0.265 154 L C -0.408 176.524 176.870 0.102 0.000 1.066 154 L CA 0.063 54.957 54.840 0.090 0.000 0.929 154 L CB 1.010 43.099 42.059 0.050 0.000 1.306 154 L HN 0.914 nan 8.230 nan 0.000 0.434 155 S N 5.180 120.967 115.700 0.144 0.000 2.652 155 S HA 0.483 4.953 4.470 0.000 0.000 0.270 155 S C -0.048 174.617 174.600 0.108 0.000 1.243 155 S CA -0.604 57.684 58.200 0.147 0.000 0.999 155 S CB 1.279 64.611 63.200 0.221 0.000 0.973 155 S HN 0.617 nan 8.310 nan 0.000 0.544 156 M N 3.805 123.462 119.600 0.095 0.000 2.103 156 M HA 0.441 4.921 4.480 0.000 0.000 0.350 156 M C -0.536 175.808 176.300 0.073 0.000 1.100 156 M CA -0.980 54.363 55.300 0.072 0.000 1.042 156 M CB 0.191 32.835 32.600 0.073 0.000 1.368 156 M HN 0.691 nan 8.290 nan 0.000 0.404 157 E N 1.193 121.428 120.200 0.058 0.000 2.409 157 E HA 0.053 4.403 4.350 0.000 0.000 0.257 157 E C 1.044 177.678 176.600 0.056 0.000 1.150 157 E CA 0.500 56.940 56.400 0.065 0.000 0.942 157 E CB 0.367 30.098 29.700 0.051 0.000 0.979 157 E HN 0.748 nan 8.360 nan 0.000 0.447 158 T N -0.710 113.878 114.554 0.057 0.000 2.614 158 T HA -0.216 4.135 4.350 0.000 0.000 0.263 158 T C 1.311 176.034 174.700 0.039 0.000 1.055 158 T CA 1.619 63.749 62.100 0.049 0.000 1.162 158 T CB -0.344 68.549 68.868 0.043 0.000 0.863 158 T HN 0.562 nan 8.240 nan 0.000 0.414 159 D N 0.487 120.907 120.400 0.034 0.000 2.421 159 D HA -0.147 4.493 4.640 0.000 0.000 0.223 159 D C 1.134 177.444 176.300 0.016 0.000 0.979 159 D CA 1.030 55.045 54.000 0.025 0.000 0.959 159 D CB -1.097 39.719 40.800 0.026 0.000 0.874 159 D HN 0.684 nan 8.370 nan 0.000 0.513 160 c N -1.492 117.117 118.600 0.015 0.000 5.593 160 c HA -0.171 4.399 4.570 0.000 0.000 0.210 160 c C 0.542 174.624 174.090 -0.013 0.000 1.133 160 c CA -0.125 56.209 56.329 0.010 0.000 1.158 160 c CB -2.988 39.530 42.510 0.014 0.000 2.048 160 c HN 0.656 nan 8.230 nan 0.000 0.649 161 N N -0.201 118.483 118.700 -0.026 0.000 2.483 161 N HA 0.512 5.252 4.740 0.000 0.000 0.269 161 N C -0.193 175.276 175.510 -0.067 0.000 1.209 161 N CA -0.379 52.629 53.050 -0.071 0.000 0.969 161 N CB 0.385 38.834 38.487 -0.063 0.000 1.173 161 N HN 0.405 nan 8.380 nan 0.000 0.475 162 L N 3.990 125.142 121.223 -0.118 0.000 2.709 162 L HA 0.221 4.562 4.340 0.000 0.000 0.236 162 L C 0.251 177.115 176.870 -0.009 0.000 1.266 162 L CA -0.458 54.349 54.840 -0.055 0.000 0.987 162 L CB 0.549 42.557 42.059 -0.086 0.000 1.306 162 L HN 0.416 nan 8.230 nan 0.000 0.467 163 V N 0.924 120.775 119.914 -0.104 0.000 3.641 163 V HA 0.380 4.500 4.120 0.000 0.000 0.286 163 V C -0.132 175.910 176.094 -0.086 0.000 1.027 163 V CA -0.333 61.841 62.300 -0.209 0.000 1.032 163 V CB 1.574 33.034 31.823 -0.605 0.000 1.238 163 V HN 0.415 nan 8.190 nan 0.000 0.439 164 L N 1.032 122.162 121.223 -0.156 0.000 2.346 164 L HA 0.582 4.922 4.340 0.000 0.000 0.276 164 L C -0.842 175.905 176.870 -0.204 0.000 1.006 164 L CA -0.179 54.595 54.840 -0.111 0.000 0.817 164 L CB 1.829 43.878 42.059 -0.016 0.000 1.272 164 L HN 0.661 nan 8.230 nan 0.000 0.421 165 F N 0.808 120.795 119.950 0.063 0.000 2.522 165 F HA 0.237 4.764 4.527 0.000 0.000 0.324 165 F C 0.046 175.887 175.800 0.067 0.000 1.077 165 F CA -0.594 57.443 58.000 0.062 0.000 0.944 165 F CB 2.098 41.140 39.000 0.070 0.000 1.175 165 F HN 0.431 nan 8.300 nan 0.000 0.468 166 D N 2.692 123.265 120.400 0.289 0.000 2.863 166 D HA 0.312 4.952 4.640 0.000 0.000 0.323 166 D C -0.487 175.936 176.300 0.204 0.000 1.286 166 D CA -0.205 53.938 54.000 0.238 0.000 0.921 166 D CB -0.017 40.892 40.800 0.181 0.000 1.024 166 D HN 0.600 nan 8.370 nan 0.000 0.505 167 R N 1.801 122.400 120.500 0.166 0.000 3.173 167 R HA -0.103 4.237 4.340 0.000 0.000 0.398 167 R C -0.348 175.972 176.300 0.034 0.000 1.030 167 R CA 0.508 56.660 56.100 0.086 0.000 0.860 167 R CB -2.764 27.577 30.300 0.068 0.000 1.729 167 R HN 0.457 nan 8.270 nan 0.000 0.466 168 D N 0.317 120.705 120.400 -0.020 0.000 3.097 168 D HA -0.118 4.522 4.640 0.000 0.000 0.209 168 D C -1.068 175.253 176.300 0.035 0.000 1.054 168 D CA 1.619 55.544 54.000 -0.126 0.000 0.974 168 D CB -0.686 40.002 40.800 -0.187 0.000 1.073 168 D HN 0.721 nan 8.370 nan 0.000 0.437 169 D N -0.390 120.150 120.400 0.235 0.000 2.871 169 D HA 0.112 4.753 4.640 0.000 0.000 0.209 169 D C -0.384 176.125 176.300 0.349 0.000 1.292 169 D CA -0.665 53.523 54.000 0.313 0.000 0.869 169 D CB 0.617 41.508 40.800 0.153 0.000 1.663 169 D HN 0.131 nan 8.370 nan 0.000 0.557 170 R N 1.949 122.630 120.500 0.302 0.000 2.586 170 R HA 0.126 4.466 4.340 0.000 0.000 0.346 170 R C 1.301 177.608 176.300 0.012 0.000 1.044 170 R CA -0.100 56.017 56.100 0.027 0.000 1.004 170 R CB 0.358 30.636 30.300 -0.036 0.000 0.968 170 R HN 0.434 nan 8.270 nan 0.000 0.438 171 V N 1.498 121.418 119.914 0.010 0.000 3.354 171 V HA 0.181 4.301 4.120 0.000 0.000 0.258 171 V C 0.070 176.241 176.094 0.129 0.000 1.159 171 V CA 0.322 62.653 62.300 0.052 0.000 1.125 171 V CB -0.339 31.502 31.823 0.031 0.000 0.774 171 V HN 0.813 nan 8.190 nan 0.000 0.464 172 W N -0.938 120.280 121.300 -0.137 0.000 4.071 172 W HA 0.597 5.257 4.660 0.000 0.000 0.274 172 W C -1.149 175.276 176.519 -0.156 0.000 1.278 172 W CA 0.097 57.372 57.345 -0.116 0.000 1.258 172 W CB 0.832 30.235 29.460 -0.095 0.000 1.236 172 W HN -0.068 nan 8.180 nan 0.000 0.530 173 S N 0.839 115.997 115.700 -0.902 0.000 2.720 173 S HA 0.495 4.965 4.470 0.000 0.000 0.287 173 S C 0.612 174.492 174.600 -1.200 0.000 1.168 173 S CA 0.060 57.790 58.200 -0.784 0.000 0.832 173 S CB 1.587 64.526 63.200 -0.436 0.000 1.166 173 S HN 0.581 nan 8.310 nan 0.000 0.493 174 T N 0.086 114.210 114.554 -0.716 0.000 3.060 174 T HA 0.230 4.580 4.350 0.000 0.000 0.249 174 T C 0.542 175.074 174.700 -0.281 0.000 1.079 174 T CA 0.433 62.163 62.100 -0.616 0.000 1.013 174 T CB -0.332 68.124 68.868 -0.687 0.000 0.975 174 T HN 0.656 nan 8.240 nan 0.000 0.518 175 N N -0.095 118.458 118.700 -0.244 0.000 2.946 175 N HA -0.147 4.594 4.740 0.000 0.000 0.228 175 N C -0.241 175.231 175.510 -0.063 0.000 0.873 175 N CA 1.685 54.659 53.050 -0.126 0.000 1.029 175 N CB -2.128 36.298 38.487 -0.101 0.000 1.047 175 N HN 0.495 nan 8.380 nan 0.000 0.612 176 T N 1.705 116.233 114.554 -0.044 0.000 2.738 176 T HA 0.420 4.770 4.350 0.000 0.000 0.277 176 T C 0.698 175.382 174.700 -0.027 0.000 0.981 176 T CA 0.988 63.081 62.100 -0.011 0.000 1.211 176 T CB 0.325 69.181 68.868 -0.019 0.000 0.932 176 T HN 0.571 nan 8.240 nan 0.000 0.522 181 T N -1.351 113.218 114.554 0.025 0.000 3.421 181 T HA 0.217 4.567 4.350 0.000 0.000 0.277 181 T C 1.098 175.818 174.700 0.034 0.000 0.867 181 T CA 0.999 63.116 62.100 0.027 0.000 0.957 181 T CB 0.277 69.159 68.868 0.024 0.000 1.225 181 T HN 1.403 nan 8.240 nan 0.000 0.544 182 G N 1.406 110.227 108.800 0.035 0.000 4.804 182 G HA2 0.457 4.417 3.960 0.000 0.000 0.310 182 G HA3 0.457 4.417 3.960 0.000 0.000 0.310 182 G C 0.129 175.056 174.900 0.046 0.000 1.389 182 G CA -0.231 44.897 45.100 0.046 0.000 1.106 182 G HN 0.502 nan 8.290 nan 0.000 0.595 183 c N 1.194 119.817 118.600 0.038 0.000 2.405 183 c HA 0.815 5.385 4.570 0.000 0.000 0.365 183 c C 0.463 174.558 174.090 0.008 0.000 1.233 183 c CA -1.180 55.163 56.329 0.023 0.000 2.230 183 c CB 0.683 43.209 42.510 0.026 0.000 2.443 183 c HN 0.682 nan 8.230 nan 0.000 0.556 184 R N 1.343 121.818 120.500 -0.042 0.000 2.599 184 R HA 0.760 5.100 4.340 0.000 0.000 0.295 184 R C -0.795 175.470 176.300 -0.059 0.000 0.963 184 R CA -0.207 55.826 56.100 -0.111 0.000 0.883 184 R CB 1.229 31.337 30.300 -0.320 0.000 1.171 184 R HN 0.746 nan 8.270 nan 0.000 0.450 185 A N 2.071 124.877 122.820 -0.023 0.000 2.351 185 A HA 0.540 4.860 4.320 0.000 0.000 0.257 185 A C -0.120 177.470 177.584 0.009 0.000 1.087 185 A CA -0.502 51.550 52.037 0.024 0.000 0.798 185 A CB 1.054 20.089 19.000 0.058 0.000 1.033 185 A HN 0.786 nan 8.150 nan 0.000 0.488 186 V N 2.736 122.671 119.914 0.035 0.000 2.891 186 V HA 0.660 4.780 4.120 0.000 0.000 0.304 186 V C -1.326 174.801 176.094 0.055 0.000 1.171 186 V CA -0.657 61.666 62.300 0.039 0.000 0.943 186 V CB 1.716 33.546 31.823 0.012 0.000 1.037 186 V HN 1.499 nan 8.190 nan 0.000 0.427 187 L N 3.751 125.018 121.223 0.074 0.000 2.313 187 L HA 0.760 5.100 4.340 0.000 0.000 0.283 187 L C 0.208 177.082 176.870 0.007 0.000 1.013 187 L CA 0.090 54.960 54.840 0.050 0.000 0.816 187 L CB 1.676 43.789 42.059 0.089 0.000 1.236 187 L HN 0.899 nan 8.230 nan 0.000 0.419 188 Q N 4.582 124.345 119.800 -0.061 0.000 3.055 188 Q HA 0.273 4.613 4.340 0.000 0.000 0.190 188 Q C -1.937 173.951 176.000 -0.187 0.000 1.173 188 Q CA 0.459 56.194 55.803 -0.113 0.000 1.266 188 Q CB 0.405 29.060 28.738 -0.137 0.000 1.338 188 Q HN 0.658 nan 8.270 nan 0.000 0.707 189 P HA 0.237 nan 4.420 nan 0.000 0.357 189 P C -1.454 175.570 177.300 -0.460 0.000 1.462 189 P CA 0.166 63.067 63.100 -0.331 0.000 1.508 189 P CB 0.534 32.114 31.700 -0.201 0.000 1.681 190 N N -1.312 117.044 118.700 -0.573 0.000 2.121 190 N HA 0.250 4.990 4.740 0.000 0.000 0.254 190 N C 0.941 176.097 175.510 -0.590 0.000 1.140 190 N CA 0.761 53.507 53.050 -0.507 0.000 0.785 190 N CB -0.048 38.295 38.487 -0.240 0.000 1.564 190 N HN -0.032 nan 8.380 nan 0.000 0.536 191 G N 0.033 108.577 108.800 -0.426 0.000 3.442 191 G HA2 0.082 4.042 3.960 0.000 0.000 0.224 191 G HA3 0.082 4.042 3.960 0.000 0.000 0.224 191 G C -1.163 173.671 174.900 -0.111 0.000 0.988 191 G CA -0.631 44.349 45.100 -0.200 0.000 1.133 191 G HN 0.423 nan 8.290 nan 0.000 0.659 192 R N 0.343 120.737 120.500 -0.176 0.000 2.686 192 R HA 0.786 5.126 4.340 0.000 0.000 0.283 192 R C 0.754 176.930 176.300 -0.207 0.000 0.978 192 R CA -1.131 54.818 56.100 -0.252 0.000 0.897 192 R CB 1.450 31.569 30.300 -0.302 0.000 1.192 192 R HN 0.350 nan 8.270 nan 0.000 0.457 193 M N 0.315 119.745 119.600 -0.283 0.000 2.113 193 M HA 0.381 4.861 4.480 0.000 0.000 0.288 193 M C -0.777 175.564 176.300 0.069 0.000 1.225 193 M CA 0.594 55.856 55.300 -0.064 0.000 1.148 193 M CB 0.658 33.230 32.600 -0.047 0.000 1.388 193 M HN 0.485 nan 8.290 nan 0.000 0.469 194 D N 0.640 121.156 120.400 0.194 0.000 2.861 194 D HA 0.286 4.926 4.640 0.000 0.000 0.216 194 D C -0.896 175.527 176.300 0.205 0.000 1.323 194 D CA -0.355 53.766 54.000 0.201 0.000 0.917 194 D CB 2.562 43.398 40.800 0.060 0.000 1.582 194 D HN 0.522 nan 8.370 nan 0.000 0.576 195 V N 3.584 123.674 119.914 0.294 0.000 3.252 195 V HA 0.061 4.181 4.120 0.000 0.000 0.350 195 V C 1.002 177.161 176.094 0.109 0.000 1.329 195 V CA -0.259 62.157 62.300 0.193 0.000 1.258 195 V CB -0.702 31.226 31.823 0.176 0.000 1.208 195 V HN 0.478 nan 8.190 nan 0.000 0.462 196 L N 1.225 122.487 121.223 0.066 0.000 2.977 196 L HA -0.126 4.214 4.340 0.000 0.000 0.379 196 L C 0.576 177.459 176.870 0.023 0.000 1.277 196 L CA 1.787 56.647 54.840 0.033 0.000 0.811 196 L CB -0.302 41.763 42.059 0.011 0.000 1.009 196 L HN 0.532 nan 8.230 nan 0.000 0.643 197 T N 2.218 116.783 114.554 0.018 0.000 3.578 197 T HA 0.349 4.699 4.350 0.000 0.000 0.343 197 T C 0.604 175.316 174.700 0.021 0.000 1.126 197 T CA -0.077 62.036 62.100 0.021 0.000 1.092 197 T CB 0.371 69.254 68.868 0.025 0.000 1.160 197 T HN 0.691 nan 8.240 nan 0.000 0.469 198 N N 3.017 121.732 118.700 0.025 0.000 2.464 198 N HA -0.283 4.457 4.740 0.000 0.000 0.154 198 N C 1.292 176.816 175.510 0.022 0.000 0.235 198 N CA 2.927 55.993 53.050 0.026 0.000 1.677 198 N CB -0.781 37.721 38.487 0.025 0.000 1.219 198 N HN 0.891 nan 8.380 nan 0.000 0.419 199 Q N 0.884 120.694 119.800 0.018 0.000 2.424 199 Q HA 0.255 4.596 4.340 0.000 0.000 0.204 199 Q C -0.291 175.716 176.000 0.011 0.000 0.933 199 Q CA 0.520 56.332 55.803 0.014 0.000 0.929 199 Q CB 0.210 28.955 28.738 0.011 0.000 1.037 199 Q HN 0.603 nan 8.270 nan 0.000 0.511 200 N N -0.212 118.495 118.700 0.011 0.000 3.197 200 N HA -0.107 4.633 4.740 0.000 0.000 0.246 200 N C -0.173 175.340 175.510 0.004 0.000 1.139 200 N CA -0.237 52.818 53.050 0.008 0.000 0.747 200 N CB -1.307 37.183 38.487 0.005 0.000 1.117 200 N HN 0.116 nan 8.380 nan 0.000 0.552 201 I N 0.826 121.399 120.570 0.006 0.000 1.914 201 I HA 0.253 4.423 4.170 0.000 0.000 0.144 201 I C 1.204 177.324 176.117 0.005 0.000 1.450 201 I CA 0.944 62.247 61.300 0.005 0.000 0.701 201 I CB -0.052 37.955 38.000 0.012 0.000 1.823 201 I HN 0.252 nan 8.210 nan 0.000 1.087 202 A N -0.993 121.835 122.820 0.012 0.000 2.483 202 A HA 0.604 4.924 4.320 0.000 0.000 0.294 202 A C -0.360 177.250 177.584 0.045 0.000 1.077 202 A CA 0.172 52.217 52.037 0.014 0.000 0.633 202 A CB 1.276 20.263 19.000 -0.022 0.000 1.318 202 A HN 0.570 nan 8.150 nan 0.000 0.455 203 V N -2.175 117.791 119.914 0.087 0.000 3.943 203 V HA 0.399 4.519 4.120 0.000 0.000 0.279 203 V C -1.234 174.994 176.094 0.224 0.000 1.780 203 V CA 1.275 63.643 62.300 0.113 0.000 1.248 203 V CB -0.298 31.579 31.823 0.090 0.000 0.998 203 V HN 1.744 nan 8.190 nan 0.000 0.350 204 W N -0.095 121.185 121.300 -0.034 0.000 3.546 204 W HA 0.528 5.189 4.660 0.000 0.000 0.291 204 W C -1.343 175.135 176.519 -0.068 0.000 1.199 204 W CA 0.537 57.859 57.345 -0.039 0.000 1.159 204 W CB 0.721 30.171 29.460 -0.017 0.000 1.333 204 W HN 0.195 nan 8.180 nan 0.000 0.570 205 T N 2.085 115.956 114.554 -1.139 0.000 2.952 205 T HA 0.335 4.685 4.350 0.000 0.000 0.305 205 T C 0.870 174.407 174.700 -1.940 0.000 1.064 205 T CA 0.244 61.572 62.100 -1.286 0.000 1.008 205 T CB 1.462 69.977 68.868 -0.589 0.000 1.078 205 T HN 1.247 nan 8.240 nan 0.000 0.459 206 S N 3.535 118.228 115.700 -1.678 0.000 2.407 206 S HA -0.044 4.426 4.470 0.000 0.000 0.244 206 S C 1.830 175.907 174.600 -0.872 0.000 1.077 206 S CA 2.938 60.352 58.200 -1.310 0.000 1.159 206 S CB -1.257 61.276 63.200 -1.111 0.000 1.045 206 S HN 2.408 nan 8.310 nan 0.000 0.438 207 G N 1.355 109.813 108.800 -0.570 0.000 2.705 207 G HA2 -0.031 3.929 3.960 0.000 0.000 0.193 207 G HA3 -0.031 3.929 3.960 0.000 0.000 0.193 207 G C -0.039 174.744 174.900 -0.195 0.000 1.015 207 G CA 0.470 45.385 45.100 -0.307 0.000 0.743 207 G HN 1.281 nan 8.290 nan 0.000 0.476 208 N N -0.816 117.773 118.700 -0.185 0.000 3.413 208 N HA 0.547 5.287 4.740 0.000 0.000 0.273 208 N C -0.669 174.807 175.510 -0.057 0.000 1.458 208 N CA 0.329 53.320 53.050 -0.098 0.000 0.860 208 N CB 0.660 39.130 38.487 -0.030 0.000 1.556 208 N HN 0.544 nan 8.380 nan 0.000 0.475 209 S N -0.871 114.815 115.700 -0.024 0.000 2.903 209 S HA 0.882 5.352 4.470 0.000 0.000 0.314 209 S C -0.336 174.297 174.600 0.055 0.000 1.177 209 S CA -0.670 57.533 58.200 0.005 0.000 0.859 209 S CB 2.549 65.723 63.200 -0.044 0.000 1.265 209 S HN 1.013 nan 8.310 nan 0.000 0.584 210 R N -0.565 119.972 120.500 0.061 0.000 3.519 210 R HA 0.508 4.848 4.340 0.000 0.000 0.259 210 R C -1.305 175.051 176.300 0.093 0.000 0.988 210 R CA -0.393 55.770 56.100 0.106 0.000 0.836 210 R CB 0.003 30.391 30.300 0.147 0.000 1.632 210 R HN 0.696 nan 8.270 nan 0.000 0.406 211 S N 0.204 115.975 115.700 0.118 0.000 2.589 211 S HA 0.487 4.957 4.470 0.000 0.000 0.265 211 S C -0.255 174.380 174.600 0.058 0.000 1.342 211 S CA -0.126 58.118 58.200 0.072 0.000 1.005 211 S CB 1.100 64.350 63.200 0.084 0.000 0.909 211 S HN 0.590 nan 8.310 nan 0.000 0.555 212 A N 0.696 123.522 122.820 0.010 0.000 2.363 212 A HA 0.716 5.036 4.320 0.000 0.000 0.270 212 A C 0.671 178.248 177.584 -0.011 0.000 1.121 212 A CA 0.191 52.200 52.037 -0.045 0.000 0.800 212 A CB -0.307 18.662 19.000 -0.052 0.000 1.052 212 A HN 1.390 nan 8.150 nan 0.000 0.493 213 G N 1.103 109.866 108.800 -0.062 0.000 2.347 213 G HA2 0.330 4.290 3.960 0.000 0.000 0.303 213 G HA3 0.330 4.290 3.960 0.000 0.000 0.303 213 G C -0.917 173.980 174.900 -0.005 0.000 1.481 213 G CA -1.227 43.868 45.100 -0.009 0.000 0.914 213 G HN 0.838 nan 8.290 nan 0.000 0.638 214 R N -0.059 120.375 120.500 -0.110 0.000 2.481 214 R HA 0.149 4.489 4.340 0.000 0.000 0.291 214 R C -0.686 175.618 176.300 0.007 0.000 0.934 214 R CA 0.913 56.834 56.100 -0.298 0.000 1.116 214 R CB 0.006 30.150 30.300 -0.260 0.000 0.895 214 R HN 0.541 nan 8.270 nan 0.000 0.410 215 Y N 0.686 120.892 120.300 -0.156 0.000 2.605 215 Y HA 0.580 5.130 4.550 0.000 0.000 0.343 215 Y C -0.012 175.828 175.900 -0.101 0.000 1.036 215 Y CA -1.154 56.849 58.100 -0.162 0.000 1.065 215 Y CB 2.431 40.894 38.460 0.005 0.000 1.288 215 Y HN 0.312 nan 8.280 nan 0.000 0.481 216 V N 1.442 121.421 119.914 0.110 0.000 3.076 216 V HA 0.600 4.720 4.120 0.000 0.000 0.311 216 V C -2.164 174.171 176.094 0.401 0.000 1.346 216 V CA -0.601 61.804 62.300 0.175 0.000 1.056 216 V CB 2.546 34.461 31.823 0.154 0.000 1.093 216 V HN 0.549 nan 8.190 nan 0.000 0.468 217 F N 3.146 123.188 119.950 0.153 0.000 3.256 217 F HA 0.463 4.990 4.527 0.000 0.000 0.406 217 F C -0.765 175.140 175.800 0.174 0.000 1.157 217 F CA -0.663 57.445 58.000 0.180 0.000 1.278 217 F CB 0.445 39.529 39.000 0.140 0.000 2.424 217 F HN 0.476 nan 8.300 nan 0.000 0.675 218 V N 3.576 123.595 119.914 0.175 0.000 2.775 218 V HA 0.588 4.708 4.120 0.000 0.000 0.299 218 V C -0.719 175.410 176.094 0.058 0.000 1.062 218 V CA -0.390 61.937 62.300 0.046 0.000 1.063 218 V CB 1.515 33.442 31.823 0.173 0.000 0.994 218 V HN 0.626 nan 8.190 nan 0.000 0.483 219 L N 5.618 126.844 121.223 0.005 0.000 2.325 219 L HA 0.654 4.994 4.340 0.000 0.000 0.279 219 L C -0.094 176.871 176.870 0.158 0.000 1.054 219 L CA 0.196 55.067 54.840 0.052 0.000 0.804 219 L CB 1.140 43.238 42.059 0.066 0.000 1.200 219 L HN 1.013 nan 8.230 nan 0.000 0.436 220 Q N 3.372 123.272 119.800 0.167 0.000 2.511 220 Q HA 0.416 4.756 4.340 0.000 0.000 0.289 220 Q C -2.508 173.623 176.000 0.218 0.000 1.021 220 Q CA -1.890 54.005 55.803 0.154 0.000 0.785 220 Q CB 1.062 29.815 28.738 0.026 0.000 1.472 220 Q HN 0.302 nan 8.270 nan 0.000 0.411 221 P HA -0.218 nan 4.420 nan 0.000 0.218 221 P C 0.023 177.431 177.300 0.179 0.000 1.146 221 P CA 1.608 64.769 63.100 0.101 0.000 0.820 221 P CB 0.169 31.846 31.700 -0.038 0.000 0.778 222 D N -1.901 118.544 120.400 0.076 0.000 2.317 222 D HA -0.008 4.632 4.640 0.000 0.000 0.211 222 D C 0.540 176.858 176.300 0.031 0.000 0.966 222 D CA 0.396 54.414 54.000 0.031 0.000 0.876 222 D CB -0.335 40.439 40.800 -0.042 0.000 0.927 222 D HN 0.077 nan 8.370 nan 0.000 0.519 223 R N 0.790 121.250 120.500 -0.067 0.000 3.107 223 R HA -0.122 4.219 4.340 0.000 0.000 0.269 223 R C -1.150 174.978 176.300 -0.287 0.000 1.085 223 R CA 0.232 56.098 56.100 -0.390 0.000 0.713 223 R CB -1.887 28.162 30.300 -0.417 0.000 1.328 223 R HN 0.488 nan 8.270 nan 0.000 0.389 224 N N 0.218 118.801 118.700 -0.196 0.000 2.732 224 N HA 0.447 5.187 4.740 0.000 0.000 0.259 224 N C -0.669 174.750 175.510 -0.151 0.000 1.402 224 N CA -0.967 51.956 53.050 -0.212 0.000 0.829 224 N CB 1.473 39.859 38.487 -0.168 0.000 1.495 224 N HN 0.053 nan 8.380 nan 0.000 0.511 225 L N -0.332 120.792 121.223 -0.165 0.000 2.334 225 L HA 0.932 5.272 4.340 0.000 0.000 0.270 225 L C -0.083 176.851 176.870 0.107 0.000 1.018 225 L CA -1.035 53.882 54.840 0.128 0.000 0.811 225 L CB 1.578 43.915 42.059 0.462 0.000 1.271 225 L HN 0.947 nan 8.230 nan 0.000 0.443 226 A N 2.365 125.388 122.820 0.338 0.000 2.590 226 A HA 0.443 4.763 4.320 0.000 0.000 0.309 226 A C -1.324 176.398 177.584 0.230 0.000 1.039 226 A CA -0.474 51.598 52.037 0.060 0.000 0.824 226 A CB 0.940 19.886 19.000 -0.090 0.000 1.247 226 A HN 0.761 nan 8.150 nan 0.000 0.394 227 I N 2.381 122.909 120.570 -0.070 0.000 2.371 227 I HA 0.677 4.847 4.170 0.000 0.000 0.282 227 I C -0.926 175.120 176.117 -0.119 0.000 1.031 227 I CA -0.619 60.722 61.300 0.068 0.000 1.180 227 I CB 0.220 38.259 38.000 0.066 0.000 1.336 227 I HN 0.637 nan 8.210 nan 0.000 0.467 228 Y N 5.165 125.509 120.300 0.073 0.000 2.281 228 Y HA 0.613 5.163 4.550 0.000 0.000 0.337 228 Y C 1.298 177.001 175.900 -0.328 0.000 1.304 228 Y CA -0.308 57.769 58.100 -0.039 0.000 1.465 228 Y CB 1.096 39.598 38.460 0.070 0.000 1.350 228 Y HN 0.707 nan 8.280 nan 0.000 0.575 229 G N -0.015 108.558 108.800 -0.378 0.000 3.559 229 G HA2 0.359 4.319 3.960 0.000 0.000 0.239 229 G HA3 0.359 4.319 3.960 0.000 0.000 0.239 229 G C -0.287 174.272 174.900 -0.569 0.000 3.928 229 G CA -0.239 44.000 45.100 -1.435 0.000 0.458 229 G HN 1.034 nan 8.290 nan 0.000 0.270 230 G N 0.274 108.903 108.800 -0.286 0.000 3.182 230 G HA2 1.002 4.963 3.960 0.000 0.000 0.167 230 G HA3 1.002 4.963 3.960 0.000 0.000 0.167 230 G C 0.522 175.542 174.900 0.200 0.000 1.537 230 G CA 0.413 45.591 45.100 0.131 0.000 1.046 230 G HN 2.297 nan 8.290 nan 0.000 0.580 231 A N -2.306 120.730 122.820 0.360 0.000 2.435 231 A HA 0.223 4.543 4.320 0.000 0.000 0.686 231 A C -0.079 177.685 177.584 0.299 0.000 0.138 231 A CA 0.584 52.872 52.037 0.418 0.000 0.025 231 A CB -1.396 17.764 19.000 0.267 0.000 3.974 231 A HN 2.261 nan 8.150 nan 0.000 0.548 232 L N 1.137 122.526 121.223 0.278 0.000 3.503 232 L HA 0.741 5.081 4.340 0.000 0.000 0.327 232 L C -0.143 176.886 176.870 0.264 0.000 1.108 232 L CA 1.219 56.195 54.840 0.227 0.000 1.214 232 L CB 0.231 42.424 42.059 0.224 0.000 1.806 232 L HN 1.687 nan 8.230 nan 0.000 0.610 233 W N 0.295 121.602 121.300 0.011 0.000 3.153 233 W HA 0.559 5.220 4.660 0.000 0.000 0.316 233 W C -1.466 175.028 176.519 -0.041 0.000 1.255 233 W CA 0.072 57.409 57.345 -0.012 0.000 1.192 233 W CB 0.678 30.126 29.460 -0.020 0.000 1.400 233 W HN 0.208 nan 8.180 nan 0.000 0.568 234 T N 0.247 114.339 114.554 -0.770 0.000 2.648 234 T HA 0.783 5.133 4.350 0.000 0.000 0.304 234 T C -0.647 173.114 174.700 -1.565 0.000 1.312 234 T CA -0.005 61.497 62.100 -0.996 0.000 1.023 234 T CB 1.148 69.737 68.868 -0.465 0.000 1.612 234 T HN 0.811 nan 8.240 nan 0.000 0.487 235 T N 0.000 113.954 114.554 -1.000 0.000 3.816 235 T HA 0.000 4.350 4.350 0.000 0.000 0.228 235 T CA 0.000 61.688 62.100 -0.687 0.000 1.349 235 T CB 0.000 68.269 68.868 -0.998 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658