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 3gp7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQPDPKPDEL HKSSKFTGLM EYMKVLYDDN HVSAINVKSI DQFLYFDLIY DATA SEQUENCE SIKDTKLGNY DNVRVEFKNK DLADKYKDKY VDVFGANYYY QcYFSSXXXX DATA SEQUENCE XXXXXXXKRK TcMYGGVTEH NGNQLDKYRS ITVRVFEDGK NLLSFDVQTN DATA SEQUENCE KKKVTAQELD YLTRHYLVKN KKLYEFNNSP YETGYIKFIE NENSFWYDMM DATA SEQUENCE PAPGDKFDQS KYLMMYNDNK MVDSKDVKIE VYLTTKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.660 174.600 0.100 0.000 1.055 2 S CA 0.000 58.257 58.200 0.094 0.000 1.107 2 S CB 0.000 63.268 63.200 0.114 0.000 0.593 3 Q N 3.223 123.105 119.800 0.136 0.000 2.300 3 Q HA 0.244 4.605 4.340 0.035 0.000 0.280 3 Q C -2.542 173.573 176.000 0.191 0.000 1.033 3 Q CA -1.358 54.520 55.803 0.126 0.000 0.903 3 Q CB 0.604 29.390 28.738 0.080 0.000 1.195 3 Q HN 0.161 nan 8.270 nan 0.000 0.386 4 P HA -0.006 nan 4.420 nan 0.000 0.268 4 P C -1.008 176.471 177.300 0.298 0.000 1.205 4 P CA -0.030 63.167 63.100 0.162 0.000 0.771 4 P CB 0.518 32.285 31.700 0.111 0.000 0.858 5 D N 3.270 123.732 120.400 0.102 0.000 2.362 5 D HA 0.090 4.751 4.640 0.035 0.000 0.238 5 D C -2.010 174.142 176.300 -0.246 0.000 1.212 5 D CA -0.898 53.017 54.000 -0.142 0.000 0.902 5 D CB -0.617 40.023 40.800 -0.266 0.000 1.180 5 D HN 0.201 nan 8.370 nan 0.000 0.445 6 P HA -0.000 nan 4.420 nan 0.000 0.266 6 P C -0.035 177.064 177.300 -0.336 0.000 1.195 6 P CA 0.126 62.824 63.100 -0.669 0.000 0.768 6 P CB 0.555 31.502 31.700 -1.255 0.000 0.838 7 K N 3.681 123.987 120.400 -0.156 0.000 2.090 7 K HA 0.387 4.728 4.320 0.035 0.000 0.250 7 K C -2.305 174.233 176.600 -0.103 0.000 1.004 7 K CA -2.181 54.047 56.287 -0.099 0.000 0.919 7 K CB -0.661 31.819 32.500 -0.033 0.000 1.045 7 K HN 0.237 nan 8.250 nan 0.000 0.471 8 P HA -0.054 nan 4.420 nan 0.000 0.262 8 P C -0.412 176.870 177.300 -0.029 0.000 1.182 8 P CA 0.652 63.721 63.100 -0.051 0.000 0.761 8 P CB 0.230 31.910 31.700 -0.034 0.000 0.795 9 D N 0.680 121.068 120.400 -0.019 0.000 3.077 9 D HA -0.231 4.430 4.640 0.035 0.000 0.217 9 D C 0.960 177.268 176.300 0.014 0.000 1.162 9 D CA 1.187 55.192 54.000 0.008 0.000 0.943 9 D CB -0.693 40.119 40.800 0.020 0.000 1.122 9 D HN 0.635 nan 8.370 nan 0.000 0.413 10 E N 0.144 120.335 120.200 -0.015 0.000 2.051 10 E HA -0.029 4.342 4.350 0.035 0.000 0.189 10 E C 1.036 177.631 176.600 -0.009 0.000 0.979 10 E CA 0.251 56.652 56.400 0.001 0.000 0.803 10 E CB 0.228 29.930 29.700 0.003 0.000 0.761 10 E HN 0.310 nan 8.360 nan 0.000 0.451 11 L N 2.044 123.240 121.223 -0.045 0.000 2.485 11 L HA 0.063 4.424 4.340 0.035 0.000 0.275 11 L C 0.214 177.124 176.870 0.066 0.000 1.207 11 L CA -0.027 54.795 54.840 -0.029 0.000 0.855 11 L CB 0.216 42.259 42.059 -0.026 0.000 1.114 11 L HN 0.253 nan 8.230 nan 0.000 0.485 12 H N 2.280 121.434 119.070 0.141 0.000 2.928 12 H HA 0.073 4.654 4.556 0.040 0.000 0.338 12 H C -0.417 174.984 175.328 0.122 0.000 1.047 12 H CA -0.055 56.072 56.048 0.131 0.000 1.435 12 H CB 0.477 30.325 29.762 0.143 0.000 1.428 12 H HN 0.423 nan 8.280 nan 0.000 0.590 13 K N 1.595 122.143 120.400 0.246 0.000 2.185 13 K HA 0.084 4.425 4.320 0.035 0.000 0.269 13 K C 0.933 177.642 176.600 0.182 0.000 0.987 13 K CA -0.301 56.094 56.287 0.181 0.000 0.865 13 K CB 1.641 34.224 32.500 0.137 0.000 1.090 13 K HN 0.673 nan 8.250 nan 0.000 0.450 14 S N 0.765 116.570 115.700 0.175 0.000 2.399 14 S HA -0.208 4.283 4.470 0.035 0.000 0.231 14 S C 1.935 176.644 174.600 0.182 0.000 1.022 14 S CA 1.569 59.884 58.200 0.192 0.000 0.983 14 S CB -0.359 62.948 63.200 0.179 0.000 0.803 14 S HN 0.665 nan 8.310 nan 0.000 0.480 15 S N 1.962 117.740 115.700 0.129 0.000 2.442 15 S HA 0.004 4.495 4.470 0.035 0.000 0.236 15 S C 1.566 176.216 174.600 0.083 0.000 1.007 15 S CA 0.718 58.972 58.200 0.089 0.000 0.965 15 S CB -0.489 62.752 63.200 0.068 0.000 0.773 15 S HN 0.649 nan 8.310 nan 0.000 0.504 16 K N -0.049 120.419 120.400 0.113 0.000 2.404 16 K HA 0.241 4.582 4.320 0.035 0.000 0.194 16 K C -0.306 176.372 176.600 0.130 0.000 1.023 16 K CA -0.223 56.123 56.287 0.098 0.000 1.094 16 K CB 0.069 32.629 32.500 0.100 0.000 0.841 16 K HN 0.462 nan 8.250 nan 0.000 0.523 17 F N 2.012 121.963 119.950 0.002 0.000 2.404 17 F HA 0.078 4.627 4.527 0.037 0.000 0.358 17 F C 0.816 176.606 175.800 -0.017 0.000 1.120 17 F CA -0.425 57.565 58.000 -0.017 0.000 1.144 17 F CB 0.958 39.938 39.000 -0.034 0.000 1.133 17 F HN -0.097 nan 8.300 nan 0.000 0.495 18 T N 1.760 115.918 114.554 -0.660 0.000 3.085 18 T HA 0.403 4.774 4.350 0.035 0.000 0.264 18 T C 0.896 175.164 174.700 -0.720 0.000 1.019 18 T CA 0.077 61.854 62.100 -0.539 0.000 0.910 18 T CB -0.330 68.385 68.868 -0.255 0.000 1.059 18 T HN 0.632 nan 8.240 nan 0.000 0.542 19 G N 1.067 109.034 108.800 -1.388 0.000 2.494 19 G HA2 0.583 4.564 3.960 0.035 0.000 0.270 19 G HA3 0.583 4.564 3.960 0.035 0.000 0.270 19 G C -0.657 173.903 174.900 -0.567 0.000 1.423 19 G CA -0.986 43.604 45.100 -0.850 0.000 1.055 19 G HN 0.443 nan 8.290 nan 0.000 0.536 20 L N 0.690 121.872 121.223 -0.067 0.000 2.260 20 L HA 0.179 4.540 4.340 0.035 0.000 0.289 20 L C 1.446 178.470 176.870 0.257 0.000 1.057 20 L CA -0.554 54.292 54.840 0.011 0.000 0.811 20 L CB 1.599 43.676 42.059 0.031 0.000 1.184 20 L HN 0.593 nan 8.230 nan 0.000 0.429 21 M N 2.261 121.967 119.600 0.178 0.000 2.460 21 M HA -0.158 4.343 4.480 0.035 0.000 0.263 21 M C 1.665 177.921 176.300 -0.072 0.000 1.071 21 M CA 1.343 56.700 55.300 0.095 0.000 1.096 21 M CB -0.277 32.387 32.600 0.108 0.000 1.408 21 M HN 0.593 nan 8.290 nan 0.000 0.463 22 E N -0.674 119.444 120.200 -0.136 0.000 2.160 22 E HA -0.229 4.142 4.350 0.035 0.000 0.195 22 E C 1.348 177.841 176.600 -0.178 0.000 0.991 22 E CA 1.782 58.083 56.400 -0.165 0.000 0.810 22 E CB -0.436 29.085 29.700 -0.297 0.000 0.742 22 E HN 0.711 nan 8.360 nan 0.000 0.466 23 Y N -1.006 119.283 120.300 -0.020 0.000 2.439 23 Y HA -0.065 4.505 4.550 0.034 0.000 0.292 23 Y C 2.038 177.982 175.900 0.074 0.000 1.130 23 Y CA 1.256 59.421 58.100 0.108 0.000 1.254 23 Y CB -0.161 38.457 38.460 0.262 0.000 1.000 23 Y HN 0.210 nan 8.280 nan 0.000 0.554 24 M N 0.415 119.861 119.600 -0.255 0.000 2.216 24 M HA -0.034 4.467 4.480 0.035 0.000 0.264 24 M C 2.107 178.234 176.300 -0.288 0.000 1.080 24 M CA 1.636 56.585 55.300 -0.584 0.000 1.153 24 M CB -0.334 31.479 32.600 -1.312 0.000 1.356 24 M HN -0.009 nan 8.290 nan 0.000 0.432 25 K N -0.102 120.175 120.400 -0.206 0.000 2.074 25 K HA -0.158 4.183 4.320 0.035 0.000 0.209 25 K C 1.576 178.282 176.600 0.178 0.000 1.048 25 K CA 2.180 58.526 56.287 0.098 0.000 0.926 25 K CB -0.478 32.111 32.500 0.149 0.000 0.713 25 K HN 0.435 nan 8.250 nan 0.000 0.444 26 V N -0.751 119.229 119.914 0.109 0.000 2.913 26 V HA -0.118 4.023 4.120 0.035 0.000 0.260 26 V C 1.905 178.106 176.094 0.179 0.000 1.098 26 V CA 1.190 63.577 62.300 0.145 0.000 1.121 26 V CB -0.608 31.277 31.823 0.103 0.000 0.714 26 V HN 0.216 nan 8.190 nan 0.000 0.487 27 L N -1.441 119.854 121.223 0.120 0.000 2.291 27 L HA 0.036 4.397 4.340 0.035 0.000 0.214 27 L C 1.608 178.364 176.870 -0.190 0.000 1.120 27 L CA 1.393 56.206 54.840 -0.045 0.000 0.799 27 L CB -0.345 41.606 42.059 -0.181 0.000 0.925 27 L HN 0.397 nan 8.230 nan 0.000 0.446 28 Y N -1.504 119.031 120.300 0.392 0.000 2.706 28 Y HA 0.221 4.791 4.550 0.034 0.000 0.255 28 Y C 0.574 176.653 175.900 0.298 0.000 1.163 28 Y CA -1.065 57.257 58.100 0.370 0.000 1.174 28 Y CB -0.010 38.649 38.460 0.332 0.000 1.200 28 Y HN 0.020 nan 8.280 nan 0.000 0.544 29 D N 0.074 120.721 120.400 0.411 0.000 2.425 29 D HA -0.003 4.658 4.640 0.035 0.000 0.274 29 D C 0.905 177.548 176.300 0.571 0.000 1.242 29 D CA 0.133 54.348 54.000 0.357 0.000 1.060 29 D CB 0.656 41.608 40.800 0.253 0.000 1.112 29 D HN 0.060 nan 8.370 nan 0.000 0.561 30 D N -0.360 120.338 120.400 0.495 0.000 2.221 30 D HA -0.084 4.577 4.640 0.035 0.000 0.204 30 D C 0.125 176.716 176.300 0.486 0.000 0.982 30 D CA 0.955 55.265 54.000 0.516 0.000 0.857 30 D CB -0.040 40.964 40.800 0.341 0.000 0.934 30 D HN 0.218 nan 8.370 nan 0.000 0.475 31 N N 1.376 120.302 118.700 0.376 0.000 2.518 31 N HA 0.158 4.919 4.740 0.035 0.000 0.283 31 N C 0.167 175.799 175.510 0.204 0.000 1.119 31 N CA 0.073 53.254 53.050 0.220 0.000 0.983 31 N CB 1.203 39.799 38.487 0.182 0.000 1.139 31 N HN 0.352 nan 8.380 nan 0.000 0.465 32 H N -2.541 116.476 119.070 -0.088 0.000 2.950 32 H HA 0.281 4.858 4.556 0.036 0.000 0.307 32 H C -1.480 173.645 175.328 -0.338 0.000 1.403 32 H CA -0.744 55.085 56.048 -0.365 0.000 1.145 32 H CB 0.136 29.345 29.762 -0.921 0.000 1.844 32 H HN 0.067 nan 8.280 nan 0.000 0.515 33 V N 1.928 121.618 119.914 -0.375 0.000 2.509 33 V HA 0.460 4.601 4.120 0.035 0.000 0.284 33 V C 0.231 176.091 176.094 -0.391 0.000 1.047 33 V CA 0.102 62.202 62.300 -0.333 0.000 0.952 33 V CB 1.120 32.748 31.823 -0.325 0.000 0.988 33 V HN 0.901 nan 8.190 nan 0.000 0.469 34 S N 3.058 118.602 115.700 -0.260 0.000 2.536 34 S HA 0.937 5.428 4.470 0.035 0.000 0.271 34 S C -0.816 173.746 174.600 -0.062 0.000 1.134 34 S CA -0.297 57.815 58.200 -0.147 0.000 0.897 34 S CB 2.108 65.285 63.200 -0.039 0.000 1.094 34 S HN 1.493 nan 8.310 nan 0.000 0.473 35 A N 2.094 124.898 122.820 -0.027 0.000 2.594 35 A HA 0.834 5.175 4.320 0.035 0.000 0.295 35 A C -1.456 176.141 177.584 0.021 0.000 1.071 35 A CA -0.823 51.205 52.037 -0.016 0.000 0.685 35 A CB 1.112 20.073 19.000 -0.065 0.000 1.285 35 A HN 0.912 nan 8.150 nan 0.000 0.405 36 I N 1.474 122.064 120.570 0.033 0.000 2.466 36 I HA 0.378 4.569 4.170 0.035 0.000 0.289 36 I C 0.053 176.146 176.117 -0.040 0.000 1.026 36 I CA -0.573 60.760 61.300 0.055 0.000 1.078 36 I CB 1.920 39.976 38.000 0.092 0.000 1.249 36 I HN 0.813 nan 8.210 nan 0.000 0.429 37 N N 4.158 122.795 118.700 -0.105 0.000 2.708 37 N HA -0.148 4.613 4.740 0.035 0.000 0.255 37 N C -1.178 174.398 175.510 0.112 0.000 1.046 37 N CA 0.801 53.716 53.050 -0.223 0.000 0.715 37 N CB -0.510 37.594 38.487 -0.637 0.000 0.895 37 N HN 0.511 nan 8.380 nan 0.000 0.545 38 V N -2.175 117.835 119.914 0.161 0.000 2.960 38 V HA 0.817 4.958 4.120 0.035 0.000 0.315 38 V C 0.202 176.374 176.094 0.129 0.000 1.087 38 V CA -0.976 61.432 62.300 0.181 0.000 0.982 38 V CB 2.244 34.145 31.823 0.130 0.000 1.039 38 V HN 0.340 nan 8.190 nan 0.000 0.437 39 K N 1.612 122.013 120.400 0.001 0.000 2.378 39 K HA 0.629 4.970 4.320 0.035 0.000 0.252 39 K C 0.078 176.596 176.600 -0.137 0.000 0.931 39 K CA -0.142 56.034 56.287 -0.186 0.000 0.794 39 K CB 2.133 34.183 32.500 -0.750 0.000 1.181 39 K HN 1.248 nan 8.250 nan 0.000 0.425 40 S N 3.325 118.803 115.700 -0.369 0.000 2.563 40 S HA 0.045 4.536 4.470 0.035 0.000 0.284 40 S C 1.064 175.440 174.600 -0.374 0.000 1.331 40 S CA -0.129 57.598 58.200 -0.787 0.000 1.047 40 S CB 0.064 62.771 63.200 -0.822 0.000 0.859 40 S HN 0.663 nan 8.310 nan 0.000 0.514 41 I N -2.618 117.759 120.570 -0.321 0.000 4.154 41 I HA 0.563 4.754 4.170 0.035 0.000 0.334 41 I C 0.011 176.041 176.117 -0.146 0.000 1.371 41 I CA -0.309 60.888 61.300 -0.172 0.000 1.110 41 I CB 0.314 38.252 38.000 -0.104 0.000 1.085 41 I HN 0.491 nan 8.210 nan 0.000 0.398 42 D N 0.616 120.902 120.400 -0.190 0.000 2.738 42 D HA 0.361 5.022 4.640 0.035 0.000 0.308 42 D C -1.818 174.386 176.300 -0.160 0.000 1.311 42 D CA -0.276 53.645 54.000 -0.132 0.000 0.799 42 D CB 1.833 42.579 40.800 -0.091 0.000 1.332 42 D HN 0.219 nan 8.370 nan 0.000 0.441 43 Q N 0.841 120.581 119.800 -0.099 0.000 2.352 43 Q HA 0.301 4.662 4.340 0.035 0.000 0.270 43 Q C -1.147 174.850 176.000 -0.006 0.000 1.006 43 Q CA -0.616 55.129 55.803 -0.097 0.000 0.880 43 Q CB 1.426 30.110 28.738 -0.089 0.000 1.392 43 Q HN 0.523 nan 8.270 nan 0.000 0.401 44 F N 3.779 123.587 119.950 -0.236 0.000 2.289 44 F HA 0.416 4.964 4.527 0.034 0.000 0.280 44 F C -0.296 175.380 175.800 -0.206 0.000 1.045 44 F CA -0.045 57.836 58.000 -0.198 0.000 1.236 44 F CB 0.686 39.554 39.000 -0.220 0.000 1.116 44 F HN 0.451 nan 8.300 nan 0.000 0.550 45 L N -0.540 120.366 121.223 -0.529 0.000 2.298 45 L HA 0.169 4.530 4.340 0.035 0.000 0.268 45 L C 0.828 177.404 176.870 -0.489 0.000 1.010 45 L CA -1.173 53.281 54.840 -0.644 0.000 0.812 45 L CB 1.008 42.464 42.059 -1.004 0.000 1.331 45 L HN 0.332 nan 8.230 nan 0.000 0.450 46 Y N -0.356 119.788 120.300 -0.260 0.000 2.483 46 Y HA -0.154 4.416 4.550 0.033 0.000 0.291 46 Y C 1.390 177.299 175.900 0.015 0.000 1.143 46 Y CA 0.563 58.618 58.100 -0.075 0.000 1.289 46 Y CB -0.792 37.685 38.460 0.030 0.000 0.983 46 Y HN 0.417 nan 8.280 nan 0.000 0.556 47 F N 0.541 120.248 119.950 -0.406 0.000 2.639 47 F HA 0.408 4.958 4.527 0.037 0.000 0.302 47 F C -0.585 175.257 175.800 0.071 0.000 1.097 47 F CA -1.451 56.463 58.000 -0.143 0.000 1.294 47 F CB -0.485 38.348 39.000 -0.278 0.000 1.027 47 F HN 0.099 nan 8.300 nan 0.000 0.550 48 D N 0.444 120.667 120.400 -0.295 0.000 2.450 48 D HA 0.666 5.327 4.640 0.035 0.000 0.238 48 D C -1.091 175.183 176.300 -0.042 0.000 1.020 48 D CA -0.618 53.295 54.000 -0.145 0.000 1.010 48 D CB 1.974 42.556 40.800 -0.363 0.000 1.342 48 D HN 0.148 nan 8.370 nan 0.000 0.530 49 L N -0.061 121.138 121.223 -0.040 0.000 2.422 49 L HA 0.529 4.890 4.340 0.035 0.000 0.264 49 L C -0.777 175.922 176.870 -0.285 0.000 0.984 49 L CA -1.044 53.718 54.840 -0.129 0.000 0.819 49 L CB 2.090 44.155 42.059 0.009 0.000 1.330 49 L HN 0.410 nan 8.230 nan 0.000 0.410 50 I N 1.647 121.971 120.570 -0.409 0.000 2.441 50 I HA 0.405 4.596 4.170 0.035 0.000 0.295 50 I C -1.257 174.597 176.117 -0.440 0.000 0.994 50 I CA -0.524 60.534 61.300 -0.403 0.000 1.144 50 I CB 1.712 39.493 38.000 -0.364 0.000 1.314 50 I HN 0.387 nan 8.210 nan 0.000 0.445 51 Y N 2.578 122.784 120.300 -0.157 0.000 2.409 51 Y HA 0.232 4.803 4.550 0.034 0.000 0.343 51 Y C 0.424 176.296 175.900 -0.047 0.000 0.973 51 Y CA -0.896 57.149 58.100 -0.091 0.000 1.064 51 Y CB 2.161 40.564 38.460 -0.094 0.000 1.207 51 Y HN 0.490 nan 8.280 nan 0.000 0.452 52 S N 3.340 119.108 115.700 0.113 0.000 3.919 52 S HA 0.440 4.931 4.470 0.035 0.000 0.245 52 S C -0.463 174.205 174.600 0.114 0.000 1.344 52 S CA -0.381 57.876 58.200 0.094 0.000 0.896 52 S CB -1.219 62.015 63.200 0.055 0.000 1.557 52 S HN 0.496 nan 8.310 nan 0.000 0.468 53 I N 2.344 122.999 120.570 0.141 0.000 2.330 53 I HA 0.355 4.546 4.170 0.035 0.000 0.289 53 I C 0.066 176.298 176.117 0.192 0.000 1.001 53 I CA -0.803 60.581 61.300 0.140 0.000 1.193 53 I CB 1.419 39.487 38.000 0.113 0.000 1.345 53 I HN 0.291 nan 8.210 nan 0.000 0.461 54 K N 5.065 125.511 120.400 0.076 0.000 2.205 54 K HA 0.114 4.455 4.320 0.035 0.000 0.279 54 K C -0.185 176.304 176.600 -0.185 0.000 1.027 54 K CA -0.268 56.002 56.287 -0.030 0.000 0.932 54 K CB 0.743 33.218 32.500 -0.040 0.000 1.032 54 K HN 0.372 nan 8.250 nan 0.000 0.466 55 D N 3.236 123.297 120.400 -0.566 0.000 2.455 55 D HA 0.004 4.665 4.640 0.035 0.000 0.234 55 D C 0.232 176.326 176.300 -0.344 0.000 1.224 55 D CA 0.015 53.565 54.000 -0.749 0.000 0.999 55 D CB 0.195 40.148 40.800 -1.411 0.000 1.072 55 D HN 0.673 nan 8.370 nan 0.000 0.514 56 T N 0.443 114.877 114.554 -0.200 0.000 2.995 56 T HA -0.112 4.259 4.350 0.035 0.000 0.269 56 T C 1.683 176.319 174.700 -0.108 0.000 1.091 56 T CA 0.639 62.665 62.100 -0.123 0.000 1.128 56 T CB 0.197 69.020 68.868 -0.074 0.000 0.891 56 T HN 0.297 nan 8.240 nan 0.000 0.492 57 K N 0.779 121.106 120.400 -0.122 0.000 2.044 57 K HA 0.194 4.535 4.320 0.035 0.000 0.204 57 K C 1.794 178.345 176.600 -0.082 0.000 1.049 57 K CA 0.852 57.089 56.287 -0.084 0.000 0.945 57 K CB -0.006 32.452 32.500 -0.071 0.000 0.724 57 K HN 0.348 nan 8.250 nan 0.000 0.440 58 L N -1.352 119.801 121.223 -0.117 0.000 2.781 58 L HA 0.285 4.646 4.340 0.035 0.000 0.245 58 L C 0.786 177.585 176.870 -0.119 0.000 1.118 58 L CA 0.281 55.065 54.840 -0.093 0.000 0.918 58 L CB 1.053 43.075 42.059 -0.062 0.000 1.246 58 L HN 0.503 nan 8.230 nan 0.000 0.526 59 G N 1.021 109.711 108.800 -0.183 0.000 2.176 59 G HA2 -0.288 3.692 3.960 0.035 0.000 0.252 59 G HA3 -0.288 3.692 3.960 0.035 0.000 0.252 59 G C 0.564 175.371 174.900 -0.155 0.000 1.024 59 G CA 0.542 45.539 45.100 -0.172 0.000 0.755 59 G HN 0.345 nan 8.290 nan 0.000 0.507 60 N N -0.741 117.847 118.700 -0.187 0.000 2.446 60 N HA 0.181 4.942 4.740 0.035 0.000 0.179 60 N C 0.544 176.130 175.510 0.125 0.000 1.054 60 N CA 1.532 54.567 53.050 -0.025 0.000 0.905 60 N CB -0.002 38.516 38.487 0.051 0.000 0.973 60 N HN 0.890 nan 8.380 nan 0.000 0.448 61 Y N -3.048 117.294 120.300 0.070 0.000 2.638 61 Y HA 0.514 5.085 4.550 0.036 0.000 0.335 61 Y C -0.432 175.481 175.900 0.023 0.000 1.155 61 Y CA -1.132 57.002 58.100 0.057 0.000 1.046 61 Y CB 0.738 39.248 38.460 0.083 0.000 1.303 61 Y HN -0.338 nan 8.280 nan 0.000 0.460 62 D N -0.441 120.099 120.400 0.233 0.000 2.473 62 D HA 0.151 4.812 4.640 0.035 0.000 0.242 62 D C -0.617 175.797 176.300 0.191 0.000 1.106 62 D CA 0.426 54.509 54.000 0.139 0.000 0.854 62 D CB 0.686 41.523 40.800 0.061 0.000 1.192 62 D HN 0.555 nan 8.370 nan 0.000 0.503 63 N N 0.228 119.069 118.700 0.235 0.000 2.284 63 N HA 0.406 5.167 4.740 0.035 0.000 0.289 63 N C -1.229 174.371 175.510 0.150 0.000 1.179 63 N CA -0.401 52.768 53.050 0.198 0.000 0.774 63 N CB 3.511 42.135 38.487 0.228 0.000 1.548 63 N HN -0.280 nan 8.380 nan 0.000 0.473 64 V N 1.151 121.075 119.914 0.015 0.000 2.531 64 V HA 0.425 4.566 4.120 0.035 0.000 0.301 64 V C 0.070 175.975 176.094 -0.315 0.000 1.034 64 V CA -0.805 61.380 62.300 -0.192 0.000 0.865 64 V CB 2.221 33.899 31.823 -0.241 0.000 0.995 64 V HN 0.571 nan 8.190 nan 0.000 0.424 65 R N 3.579 123.746 120.500 -0.555 0.000 2.265 65 R HA 0.677 5.038 4.340 0.035 0.000 0.319 65 R C -1.495 174.516 176.300 -0.483 0.000 1.006 65 R CA -0.355 55.314 56.100 -0.718 0.000 0.880 65 R CB 1.577 31.186 30.300 -1.151 0.000 1.077 65 R HN 0.525 nan 8.270 nan 0.000 0.454 66 V N 4.769 124.471 119.914 -0.354 0.000 2.350 66 V HA 0.211 4.352 4.120 0.035 0.000 0.276 66 V C -0.033 175.780 176.094 -0.469 0.000 1.028 66 V CA -0.503 61.559 62.300 -0.395 0.000 0.860 66 V CB 1.182 32.840 31.823 -0.275 0.000 0.990 66 V HN 0.800 nan 8.190 nan 0.000 0.453 67 E N 4.238 124.143 120.200 -0.492 0.000 2.175 67 E HA 0.568 4.939 4.350 0.035 0.000 0.278 67 E C -1.408 175.102 176.600 -0.150 0.000 0.969 67 E CA -0.473 55.797 56.400 -0.216 0.000 0.796 67 E CB 1.032 30.693 29.700 -0.065 0.000 1.104 67 E HN 0.482 nan 8.360 nan 0.000 0.395 68 F N 2.259 122.386 119.950 0.295 0.000 2.557 68 F HA 0.320 4.866 4.527 0.031 0.000 0.336 68 F C 1.538 177.463 175.800 0.208 0.000 1.058 68 F CA -0.809 57.340 58.000 0.249 0.000 0.988 68 F CB 0.970 40.093 39.000 0.206 0.000 1.275 68 F HN 0.428 nan 8.300 nan 0.000 0.488 69 K N -0.032 120.569 120.400 0.334 0.000 2.365 69 K HA -0.050 4.291 4.320 0.035 0.000 0.199 69 K C -0.635 176.012 176.600 0.078 0.000 1.045 69 K CA 0.900 57.258 56.287 0.118 0.000 0.962 69 K CB -0.167 32.386 32.500 0.087 0.000 0.759 69 K HN 0.837 nan 8.250 nan 0.000 0.469 70 N N -2.435 116.378 118.700 0.188 0.000 3.046 70 N HA 0.012 4.773 4.740 0.035 0.000 0.243 70 N C -0.355 175.314 175.510 0.264 0.000 1.452 70 N CA -0.900 52.261 53.050 0.185 0.000 0.882 70 N CB 0.868 39.423 38.487 0.113 0.000 1.425 70 N HN -0.270 nan 8.380 nan 0.000 0.517 71 K N -0.761 119.846 120.400 0.345 0.000 2.097 71 K HA -0.123 4.218 4.320 0.035 0.000 0.206 71 K C 0.226 176.902 176.600 0.127 0.000 1.049 71 K CA 1.638 58.134 56.287 0.349 0.000 0.933 71 K CB -0.196 32.525 32.500 0.368 0.000 0.717 71 K HN 0.514 nan 8.250 nan 0.000 0.442 72 D N 0.821 121.257 120.400 0.060 0.000 2.117 72 D HA -0.149 4.512 4.640 0.035 0.000 0.197 72 D C 1.902 178.135 176.300 -0.112 0.000 0.987 72 D CA 0.934 54.918 54.000 -0.026 0.000 0.829 72 D CB -0.071 40.713 40.800 -0.027 0.000 0.961 72 D HN 0.207 nan 8.370 nan 0.000 0.460 73 L N 0.482 121.627 121.223 -0.130 0.000 2.017 73 L HA -0.176 4.185 4.340 0.035 0.000 0.208 73 L C 2.506 179.051 176.870 -0.543 0.000 1.073 73 L CA 1.266 55.894 54.840 -0.352 0.000 0.745 73 L CB -0.388 41.441 42.059 -0.383 0.000 0.894 73 L HN -0.015 nan 8.230 nan 0.000 0.432 74 A N -0.351 122.276 122.820 -0.322 0.000 1.902 74 A HA -0.232 4.109 4.320 0.035 0.000 0.217 74 A C 1.921 179.458 177.584 -0.078 0.000 1.181 74 A CA 1.979 53.944 52.037 -0.120 0.000 0.623 74 A CB -0.522 18.553 19.000 0.126 0.000 0.818 74 A HN 0.343 nan 8.150 nan 0.000 0.443 75 D N -0.555 119.798 120.400 -0.078 0.000 2.144 75 D HA -0.138 4.523 4.640 0.035 0.000 0.199 75 D C 1.899 178.112 176.300 -0.146 0.000 0.984 75 D CA 1.472 55.426 54.000 -0.076 0.000 0.834 75 D CB -0.199 40.567 40.800 -0.056 0.000 0.955 75 D HN 0.608 nan 8.370 nan 0.000 0.465 76 K N -0.480 119.764 120.400 -0.260 0.000 2.097 76 K HA -0.157 4.184 4.320 0.035 0.000 0.206 76 K C 1.436 177.747 176.600 -0.483 0.000 1.049 76 K CA 1.062 57.094 56.287 -0.426 0.000 0.933 76 K CB -0.042 32.073 32.500 -0.642 0.000 0.717 76 K HN 0.166 nan 8.250 nan 0.000 0.442 77 Y N 0.630 120.863 120.300 -0.111 0.000 2.500 77 Y HA 0.112 4.681 4.550 0.032 0.000 0.270 77 Y C 2.005 177.904 175.900 -0.001 0.000 1.134 77 Y CA 0.301 58.386 58.100 -0.024 0.000 1.293 77 Y CB 0.086 38.565 38.460 0.031 0.000 1.063 77 Y HN 0.033 nan 8.280 nan 0.000 0.534 78 K N 0.543 120.976 120.400 0.054 0.000 2.074 78 K HA -0.188 4.153 4.320 0.035 0.000 0.209 78 K C 0.038 176.614 176.600 -0.041 0.000 1.048 78 K CA 2.119 58.405 56.287 -0.003 0.000 0.926 78 K CB -0.068 32.411 32.500 -0.034 0.000 0.713 78 K HN 0.173 nan 8.250 nan 0.000 0.444 79 D N 0.622 121.002 120.400 -0.034 0.000 2.670 79 D HA 0.114 4.775 4.640 0.035 0.000 0.255 79 D C -0.735 175.539 176.300 -0.043 0.000 1.286 79 D CA 0.088 54.052 54.000 -0.061 0.000 0.830 79 D CB 0.689 41.464 40.800 -0.042 0.000 1.065 79 D HN 0.154 nan 8.370 nan 0.000 0.486 80 K N 0.243 120.645 120.400 0.003 0.000 2.156 80 K HA 0.320 4.661 4.320 0.035 0.000 0.254 80 K C -0.600 176.003 176.600 0.005 0.000 0.950 80 K CA -0.770 55.562 56.287 0.075 0.000 0.849 80 K CB 1.748 34.358 32.500 0.182 0.000 1.100 80 K HN -0.099 nan 8.250 nan 0.000 0.434 81 Y N 1.679 122.064 120.300 0.143 0.000 2.436 81 Y HA 0.117 4.688 4.550 0.035 0.000 0.336 81 Y C 0.543 176.550 175.900 0.178 0.000 1.049 81 Y CA -0.278 57.902 58.100 0.135 0.000 1.294 81 Y CB 0.522 39.032 38.460 0.083 0.000 1.179 81 Y HN 0.220 nan 8.280 nan 0.000 0.520 82 V N -0.275 119.783 119.914 0.241 0.000 3.126 82 V HA 0.673 4.813 4.120 0.035 0.000 0.314 82 V C -0.870 175.294 176.094 0.115 0.000 1.138 82 V CA -1.131 61.273 62.300 0.172 0.000 1.034 82 V CB 2.388 34.249 31.823 0.064 0.000 1.075 82 V HN 0.418 nan 8.190 nan 0.000 0.442 83 D N 0.440 120.891 120.400 0.085 0.000 2.228 83 D HA 0.762 5.423 4.640 0.035 0.000 0.247 83 D C -0.852 175.415 176.300 -0.054 0.000 0.995 83 D CA -0.141 53.894 54.000 0.058 0.000 0.903 83 D CB 2.129 43.005 40.800 0.128 0.000 1.205 83 D HN 0.581 nan 8.370 nan 0.000 0.459 84 V N 1.746 121.615 119.914 -0.074 0.000 2.638 84 V HA 0.549 4.690 4.120 0.035 0.000 0.306 84 V C -1.160 174.933 176.094 -0.001 0.000 1.052 84 V CA -0.867 61.345 62.300 -0.147 0.000 0.885 84 V CB 1.940 33.551 31.823 -0.354 0.000 0.999 84 V HN 0.447 nan 8.190 nan 0.000 0.424 85 F N 2.790 122.659 119.950 -0.135 0.000 2.607 85 F HA 0.844 5.393 4.527 0.035 0.000 0.322 85 F C 0.021 175.727 175.800 -0.156 0.000 1.176 85 F CA -0.062 57.878 58.000 -0.100 0.000 0.977 85 F CB 1.974 40.931 39.000 -0.072 0.000 1.242 85 F HN 0.739 nan 8.300 nan 0.000 0.465 86 G N 2.762 111.374 108.800 -0.314 0.000 2.646 86 G HA2 0.623 4.604 3.960 0.035 0.000 0.291 86 G HA3 0.623 4.604 3.960 0.035 0.000 0.291 86 G C -2.023 172.715 174.900 -0.270 0.000 1.445 86 G CA -0.433 44.562 45.100 -0.175 0.000 0.814 86 G HN 0.921 nan 8.290 nan 0.000 0.495 87 A N 1.327 124.080 122.820 -0.112 0.000 2.302 87 A HA 0.617 4.958 4.320 0.035 0.000 0.295 87 A C 0.395 177.982 177.584 0.006 0.000 1.235 87 A CA -0.613 51.400 52.037 -0.040 0.000 0.876 87 A CB -0.065 19.001 19.000 0.109 0.000 1.133 87 A HN 0.887 nan 8.150 nan 0.000 0.533 88 N N 1.352 120.008 118.700 -0.073 0.000 2.483 88 N HA 0.637 5.398 4.740 0.035 0.000 0.285 88 N C -0.814 174.642 175.510 -0.091 0.000 1.210 88 N CA -0.428 52.511 53.050 -0.185 0.000 0.931 88 N CB 1.146 39.364 38.487 -0.448 0.000 1.220 88 N HN 0.633 nan 8.380 nan 0.000 0.542 89 Y N -3.076 117.069 120.300 -0.258 0.000 2.605 89 Y HA 0.571 5.141 4.550 0.034 0.000 0.343 89 Y C -0.584 175.121 175.900 -0.324 0.000 1.036 89 Y CA -1.040 56.979 58.100 -0.135 0.000 1.065 89 Y CB 1.139 39.635 38.460 0.059 0.000 1.288 89 Y HN 0.451 nan 8.280 nan 0.000 0.481 90 Y N -0.449 120.007 120.300 0.260 0.000 2.512 90 Y HA 0.193 4.764 4.550 0.036 0.000 0.268 90 Y C 0.011 176.084 175.900 0.288 0.000 1.102 90 Y CA -0.513 57.673 58.100 0.143 0.000 1.261 90 Y CB 0.161 38.718 38.460 0.162 0.000 1.250 90 Y HN 0.669 nan 8.280 nan 0.000 0.506 91 Y N 3.780 124.383 120.300 0.505 0.000 2.713 91 Y HA 0.013 4.584 4.550 0.034 0.000 0.341 91 Y C 0.782 176.873 175.900 0.318 0.000 1.167 91 Y CA -0.143 58.159 58.100 0.337 0.000 1.503 91 Y CB -0.299 38.306 38.460 0.242 0.000 1.199 91 Y HN 0.292 nan 8.280 nan 0.000 0.525 92 Q N 2.310 121.883 119.800 -0.378 0.000 2.461 92 Q HA -0.328 4.033 4.340 0.035 0.000 0.273 92 Q C -0.085 175.978 176.000 0.106 0.000 1.163 92 Q CA 0.845 56.511 55.803 -0.229 0.000 0.929 92 Q CB -1.886 26.637 28.738 -0.359 0.000 1.334 92 Q HN 0.669 nan 8.270 nan 0.000 0.499 93 c N 1.345 120.037 118.600 0.152 0.000 2.464 93 c HA 0.534 5.125 4.570 0.035 0.000 0.370 93 c C -0.311 173.823 174.090 0.074 0.000 1.267 93 c CA -0.255 56.114 56.329 0.068 0.000 1.781 93 c CB -0.478 41.893 42.510 -0.231 0.000 2.431 93 c HN 0.374 nan 8.230 nan 0.000 0.556 94 Y N 6.246 126.502 120.300 -0.074 0.000 2.552 94 Y HA 0.776 5.347 4.550 0.035 0.000 0.337 94 Y C -0.923 174.843 175.900 -0.224 0.000 1.094 94 Y CA -1.415 56.534 58.100 -0.253 0.000 1.028 94 Y CB 1.436 39.788 38.460 -0.180 0.000 1.321 94 Y HN 0.768 nan 8.280 nan 0.000 0.456 95 F N -0.293 118.950 119.950 -1.178 0.000 2.713 95 F HA 0.682 5.231 4.527 0.036 0.000 0.311 95 F C -1.245 173.706 175.800 -1.414 0.000 1.141 95 F CA -1.404 55.752 58.000 -1.406 0.000 0.939 95 F CB 1.135 39.492 39.000 -1.072 0.000 1.325 95 F HN 0.228 nan 8.300 nan 0.000 0.453 96 S N 1.917 116.849 115.700 -1.281 0.000 2.473 96 S HA 0.613 5.104 4.470 0.035 0.000 0.312 96 S C -0.350 174.131 174.600 -0.199 0.000 1.087 96 S CA -0.154 57.728 58.200 -0.530 0.000 1.077 96 S CB 0.174 63.311 63.200 -0.105 0.000 1.065 96 S HN 0.940 nan 8.310 nan 0.000 0.510 110 R N 1.443 121.956 120.500 0.022 0.000 3.770 110 R HA -0.147 4.214 4.340 0.035 0.000 0.305 110 R C -1.177 175.168 176.300 0.075 0.000 1.184 110 R CA 1.373 57.509 56.100 0.059 0.000 0.823 110 R CB -1.778 28.537 30.300 0.024 0.000 1.285 110 R HN 0.259 nan 8.270 nan 0.000 0.499 111 K N -0.196 120.220 120.400 0.026 0.000 2.328 111 K HA 0.582 4.923 4.320 0.035 0.000 0.246 111 K C -0.139 176.445 176.600 -0.027 0.000 0.955 111 K CA -0.563 55.695 56.287 -0.048 0.000 0.817 111 K CB 2.632 34.846 32.500 -0.476 0.000 1.208 111 K HN -0.020 nan 8.250 nan 0.000 0.432 112 T N -0.111 114.330 114.554 -0.188 0.000 2.883 112 T HA 0.563 4.934 4.350 0.035 0.000 0.296 112 T C -1.492 172.895 174.700 -0.521 0.000 1.117 112 T CA -0.426 61.336 62.100 -0.563 0.000 1.006 112 T CB 0.965 69.200 68.868 -1.055 0.000 1.191 112 T HN 0.682 nan 8.240 nan 0.000 0.508 113 c N 3.226 121.353 118.600 -0.788 0.000 2.797 113 c HA 0.918 5.509 4.570 0.035 0.000 0.306 113 c C -0.391 173.276 174.090 -0.705 0.000 1.207 113 c CA -0.736 55.125 56.329 -0.781 0.000 1.507 113 c CB 0.881 42.710 42.510 -1.135 0.000 2.028 113 c HN 1.046 nan 8.230 nan 0.000 0.475 114 M N 1.025 120.280 119.600 -0.576 0.000 2.924 114 M HA 0.708 5.209 4.480 0.035 0.000 0.271 114 M C -2.200 173.756 176.300 -0.574 0.000 1.280 114 M CA -0.712 54.350 55.300 -0.395 0.000 0.813 114 M CB 1.773 34.198 32.600 -0.292 0.000 1.658 114 M HN 0.540 nan 8.290 nan 0.000 0.467 115 Y N 0.118 120.380 120.300 -0.064 0.000 2.446 115 Y HA 0.702 5.276 4.550 0.038 0.000 0.345 115 Y C 0.974 176.772 175.900 -0.170 0.000 0.984 115 Y CA 0.450 58.483 58.100 -0.112 0.000 1.058 115 Y CB 1.867 40.339 38.460 0.020 0.000 1.220 115 Y HN 1.131 nan 8.280 nan 0.000 0.455 116 G N 1.538 110.196 108.800 -0.237 0.000 2.614 116 G HA2 -0.002 3.979 3.960 0.035 0.000 0.303 116 G HA3 -0.002 3.979 3.960 0.035 0.000 0.303 116 G C 0.995 175.825 174.900 -0.117 0.000 1.270 116 G CA 0.534 45.557 45.100 -0.127 0.000 0.988 116 G HN 2.012 nan 8.290 nan 0.000 0.551 117 G N -3.071 105.716 108.800 -0.021 0.000 2.148 117 G HA2 0.102 4.082 3.960 0.035 0.000 0.254 117 G HA3 0.102 4.082 3.960 0.035 0.000 0.254 117 G C 0.293 175.155 174.900 -0.065 0.000 0.981 117 G CA 1.039 46.118 45.100 -0.036 0.000 0.670 117 G HN 1.849 nan 8.290 nan 0.000 0.528 118 V N 1.407 121.267 119.914 -0.089 0.000 2.459 118 V HA 0.834 4.975 4.120 0.035 0.000 0.295 118 V C 0.448 176.358 176.094 -0.308 0.000 1.029 118 V CA 0.226 62.388 62.300 -0.229 0.000 0.874 118 V CB 1.788 33.440 31.823 -0.285 0.000 0.985 118 V HN 0.855 nan 8.190 nan 0.000 0.438 119 T N 0.488 114.928 114.554 -0.191 0.000 2.912 119 T HA 0.542 4.913 4.350 0.035 0.000 0.299 119 T C -0.595 174.130 174.700 0.043 0.000 1.052 119 T CA -0.744 61.318 62.100 -0.063 0.000 0.996 119 T CB 1.930 70.799 68.868 0.001 0.000 1.070 119 T HN 0.672 nan 8.240 nan 0.000 0.465 120 E N 0.434 120.738 120.200 0.173 0.000 2.413 120 E HA 0.015 4.386 4.350 0.035 0.000 0.263 120 E C 0.500 177.198 176.600 0.163 0.000 1.015 120 E CA -0.033 56.499 56.400 0.220 0.000 0.916 120 E CB 0.554 30.395 29.700 0.235 0.000 0.947 120 E HN 0.834 nan 8.360 nan 0.000 0.440 121 H N 3.719 122.863 119.070 0.123 0.000 2.294 121 H HA 0.025 4.602 4.556 0.035 0.000 0.306 121 H C -0.054 175.315 175.328 0.069 0.000 1.065 121 H CA 1.502 57.605 56.048 0.093 0.000 1.343 121 H CB 0.135 29.968 29.762 0.119 0.000 1.396 121 H HN 0.477 nan 8.280 nan 0.000 0.506 122 N N -0.121 118.648 118.700 0.115 0.000 2.483 122 N HA 0.228 4.989 4.740 0.035 0.000 0.264 122 N C 0.733 176.235 175.510 -0.013 0.000 1.197 122 N CA 0.899 53.968 53.050 0.032 0.000 0.927 122 N CB 0.758 39.311 38.487 0.110 0.000 1.065 122 N HN 0.685 nan 8.380 nan 0.000 0.461 123 G N 1.733 110.502 108.800 -0.052 0.000 2.199 123 G HA2 -0.349 3.632 3.960 0.035 0.000 0.254 123 G HA3 -0.349 3.632 3.960 0.035 0.000 0.254 123 G C 0.625 175.492 174.900 -0.054 0.000 0.982 123 G CA 0.131 45.209 45.100 -0.036 0.000 0.632 123 G HN 0.695 nan 8.290 nan 0.000 0.529 124 N N -0.110 118.532 118.700 -0.096 0.000 2.184 124 N HA 0.066 4.827 4.740 0.035 0.000 0.206 124 N C -0.119 175.320 175.510 -0.119 0.000 1.151 124 N CA -0.099 52.901 53.050 -0.083 0.000 0.878 124 N CB 0.098 38.552 38.487 -0.054 0.000 1.014 124 N HN 0.322 nan 8.380 nan 0.000 0.512 125 Q N 1.385 121.085 119.800 -0.166 0.000 2.279 125 Q HA 0.278 4.639 4.340 0.035 0.000 0.256 125 Q C -0.066 175.867 176.000 -0.112 0.000 0.937 125 Q CA -0.071 55.636 55.803 -0.160 0.000 0.933 125 Q CB 2.073 30.690 28.738 -0.201 0.000 1.189 125 Q HN 0.281 nan 8.270 nan 0.000 0.417 126 L N 1.910 123.065 121.223 -0.113 0.000 2.399 126 L HA 0.162 4.523 4.340 0.035 0.000 0.266 126 L C 1.025 177.830 176.870 -0.109 0.000 1.114 126 L CA -0.578 54.203 54.840 -0.097 0.000 0.804 126 L CB 0.565 42.566 42.059 -0.096 0.000 1.146 126 L HN 0.495 nan 8.230 nan 0.000 0.451 127 D N 0.226 120.580 120.400 -0.076 0.000 2.183 127 D HA -0.007 4.654 4.640 0.035 0.000 0.203 127 D C 0.298 176.549 176.300 -0.082 0.000 0.969 127 D CA 1.429 55.389 54.000 -0.067 0.000 0.842 127 D CB 0.309 41.087 40.800 -0.036 0.000 0.957 127 D HN 0.223 nan 8.370 nan 0.000 0.484 128 K N 0.021 120.375 120.400 -0.078 0.000 2.435 128 K HA 0.255 4.596 4.320 0.035 0.000 0.251 128 K C -0.769 175.784 176.600 -0.078 0.000 0.954 128 K CA -0.950 55.306 56.287 -0.053 0.000 0.820 128 K CB 1.103 33.617 32.500 0.023 0.000 1.292 128 K HN -0.119 nan 8.250 nan 0.000 0.436 129 Y N 1.008 121.316 120.300 0.013 0.000 2.805 129 Y HA -0.028 4.543 4.550 0.034 0.000 0.337 129 Y C 1.282 177.186 175.900 0.006 0.000 1.252 129 Y CA 0.716 58.823 58.100 0.012 0.000 1.515 129 Y CB 0.419 38.890 38.460 0.020 0.000 1.305 129 Y HN 0.299 nan 8.280 nan 0.000 0.600 130 R N 1.337 121.934 120.500 0.162 0.000 2.474 130 R HA 0.483 4.844 4.340 0.035 0.000 0.295 130 R C -0.792 175.560 176.300 0.088 0.000 0.980 130 R CA -0.454 55.702 56.100 0.093 0.000 0.934 130 R CB 0.866 31.195 30.300 0.047 0.000 1.101 130 R HN 0.670 nan 8.270 nan 0.000 0.469 131 S N 3.714 119.443 115.700 0.048 0.000 2.554 131 S HA 0.475 4.966 4.470 0.035 0.000 0.278 131 S C -0.317 174.274 174.600 -0.015 0.000 1.242 131 S CA -0.466 57.742 58.200 0.013 0.000 1.051 131 S CB 0.779 63.977 63.200 -0.003 0.000 0.986 131 S HN 0.445 nan 8.310 nan 0.000 0.502 132 I N 2.115 122.658 120.570 -0.044 0.000 2.466 132 I HA 0.237 4.428 4.170 0.035 0.000 0.289 132 I C -0.147 175.880 176.117 -0.150 0.000 1.026 132 I CA -0.450 60.809 61.300 -0.069 0.000 1.078 132 I CB 2.211 40.188 38.000 -0.039 0.000 1.249 132 I HN 0.429 nan 8.210 nan 0.000 0.429 133 T N 5.569 120.023 114.554 -0.166 0.000 2.832 133 T HA 0.335 4.706 4.350 0.035 0.000 0.296 133 T C -0.062 174.425 174.700 -0.356 0.000 0.968 133 T CA -0.302 61.646 62.100 -0.253 0.000 1.107 133 T CB 1.014 69.771 68.868 -0.185 0.000 0.916 133 T HN 0.180 nan 8.240 nan 0.000 0.517 134 V N 5.384 124.940 119.914 -0.598 0.000 2.398 134 V HA 0.448 4.589 4.120 0.035 0.000 0.286 134 V C 0.347 176.092 176.094 -0.582 0.000 1.026 134 V CA -0.849 61.030 62.300 -0.702 0.000 0.868 134 V CB 1.265 32.324 31.823 -1.273 0.000 0.982 134 V HN 0.720 nan 8.190 nan 0.000 0.443 135 R N 3.214 123.468 120.500 -0.410 0.000 2.343 135 R HA 0.649 5.010 4.340 0.035 0.000 0.320 135 R C -1.208 174.826 176.300 -0.444 0.000 0.956 135 R CA -0.561 55.295 56.100 -0.407 0.000 0.836 135 R CB 2.031 32.136 30.300 -0.326 0.000 1.151 135 R HN 0.557 nan 8.270 nan 0.000 0.450 136 V N 4.847 124.488 119.914 -0.455 0.000 2.394 136 V HA 0.404 4.545 4.120 0.035 0.000 0.282 136 V C -0.494 175.279 176.094 -0.535 0.000 1.031 136 V CA -0.488 61.594 62.300 -0.363 0.000 0.881 136 V CB 0.881 32.613 31.823 -0.152 0.000 0.982 136 V HN 0.510 nan 8.190 nan 0.000 0.451 137 F N 2.321 122.030 119.950 -0.403 0.000 2.458 137 F HA 0.534 5.085 4.527 0.040 0.000 0.336 137 F C 0.550 176.239 175.800 -0.185 0.000 1.114 137 F CA -0.631 57.194 58.000 -0.292 0.000 0.987 137 F CB 1.636 40.396 39.000 -0.399 0.000 1.130 137 F HN 0.444 nan 8.300 nan 0.000 0.458 138 E N 2.636 122.874 120.200 0.063 0.000 2.165 138 E HA 0.190 4.561 4.350 0.035 0.000 0.266 138 E C -1.023 175.653 176.600 0.126 0.000 0.889 138 E CA -0.634 55.820 56.400 0.090 0.000 0.756 138 E CB 1.254 31.018 29.700 0.106 0.000 1.131 138 E HN 0.561 nan 8.360 nan 0.000 0.411 139 D N 2.591 123.072 120.400 0.135 0.000 2.701 139 D HA -0.226 4.435 4.640 0.035 0.000 0.235 139 D C 0.904 177.281 176.300 0.128 0.000 1.155 139 D CA 1.634 55.704 54.000 0.117 0.000 0.649 139 D CB -1.180 39.676 40.800 0.092 0.000 1.050 139 D HN 1.048 nan 8.370 nan 0.000 0.425 140 G N -0.815 108.099 108.800 0.190 0.000 2.176 140 G HA2 -0.341 3.640 3.960 0.035 0.000 0.253 140 G HA3 -0.341 3.640 3.960 0.035 0.000 0.253 140 G C 0.198 175.290 174.900 0.320 0.000 0.979 140 G CA 0.510 45.745 45.100 0.224 0.000 0.641 140 G HN 0.463 nan 8.290 nan 0.000 0.530 141 K N 0.434 120.980 120.400 0.244 0.000 2.274 141 K HA 0.340 4.681 4.320 0.035 0.000 0.262 141 K C -0.470 176.117 176.600 -0.021 0.000 0.961 141 K CA -0.921 55.454 56.287 0.147 0.000 0.833 141 K CB 1.169 33.706 32.500 0.063 0.000 1.102 141 K HN 0.073 nan 8.250 nan 0.000 0.436 142 N N 4.215 122.775 118.700 -0.232 0.000 2.605 142 N HA 0.014 4.775 4.740 0.035 0.000 0.282 142 N C 0.219 175.534 175.510 -0.325 0.000 1.206 142 N CA 0.096 52.763 53.050 -0.639 0.000 1.074 142 N CB -0.013 37.972 38.487 -0.837 0.000 1.434 142 N HN 0.556 nan 8.380 nan 0.000 0.506 143 L N 1.236 122.319 121.223 -0.232 0.000 2.446 143 L HA 0.223 4.584 4.340 0.035 0.000 0.219 143 L C 0.154 176.954 176.870 -0.117 0.000 1.116 143 L CA 0.123 54.885 54.840 -0.129 0.000 0.844 143 L CB 0.029 42.050 42.059 -0.064 0.000 0.970 143 L HN 0.389 nan 8.230 nan 0.000 0.457 144 L N -1.304 119.826 121.223 -0.155 0.000 2.455 144 L HA 0.587 4.948 4.340 0.035 0.000 0.264 144 L C -1.028 175.779 176.870 -0.105 0.000 0.968 144 L CA -0.049 54.746 54.840 -0.074 0.000 0.827 144 L CB 2.262 44.324 42.059 0.004 0.000 1.317 144 L HN -0.230 nan 8.230 nan 0.000 0.407 145 S N 3.903 119.566 115.700 -0.061 0.000 2.548 145 S HA 0.934 5.425 4.470 0.035 0.000 0.286 145 S C -1.191 173.405 174.600 -0.007 0.000 1.098 145 S CA -0.389 57.739 58.200 -0.120 0.000 0.930 145 S CB 1.605 64.691 63.200 -0.189 0.000 1.070 145 S HN 0.679 nan 8.310 nan 0.000 0.480 146 F N -0.963 118.815 119.950 -0.287 0.000 2.741 146 F HA 0.770 5.319 4.527 0.037 0.000 0.313 146 F C -1.716 173.898 175.800 -0.310 0.000 1.153 146 F CA -1.086 56.702 58.000 -0.354 0.000 0.931 146 F CB 0.660 39.226 39.000 -0.724 0.000 1.335 146 F HN 0.283 nan 8.300 nan 0.000 0.460 147 D N 1.404 121.708 120.400 -0.161 0.000 2.269 147 D HA 0.589 5.250 4.640 0.035 0.000 0.244 147 D C -0.479 175.775 176.300 -0.077 0.000 0.992 147 D CA -0.291 53.591 54.000 -0.197 0.000 0.894 147 D CB 2.310 43.057 40.800 -0.088 0.000 1.248 147 D HN 0.709 nan 8.370 nan 0.000 0.468 148 V N -1.229 118.623 119.914 -0.103 0.000 2.994 148 V HA 0.706 4.847 4.120 0.035 0.000 0.318 148 V C -0.610 175.489 176.094 0.008 0.000 1.085 148 V CA -0.719 61.587 62.300 0.010 0.000 0.998 148 V CB 1.738 33.581 31.823 0.033 0.000 1.063 148 V HN 0.407 nan 8.190 nan 0.000 0.447 149 Q N 0.326 120.146 119.800 0.033 0.000 2.413 149 Q HA 0.752 5.113 4.340 0.035 0.000 0.276 149 Q C -0.877 175.189 176.000 0.109 0.000 1.099 149 Q CA -0.491 55.349 55.803 0.062 0.000 0.814 149 Q CB 2.379 31.122 28.738 0.009 0.000 1.379 149 Q HN 1.027 nan 8.270 nan 0.000 0.436 150 T N -0.024 114.634 114.554 0.173 0.000 2.868 150 T HA 0.410 4.781 4.350 0.035 0.000 0.306 150 T C -1.359 173.432 174.700 0.152 0.000 1.224 150 T CA -0.658 61.531 62.100 0.148 0.000 1.012 150 T CB 0.773 69.653 68.868 0.020 0.000 1.221 150 T HN 0.747 nan 8.240 nan 0.000 0.499 151 N N 1.513 120.229 118.700 0.026 0.000 2.401 151 N HA 0.288 5.049 4.740 0.035 0.000 0.264 151 N C -0.619 174.832 175.510 -0.098 0.000 1.238 151 N CA -0.591 52.367 53.050 -0.154 0.000 0.889 151 N CB 0.200 38.407 38.487 -0.468 0.000 1.196 151 N HN 0.401 nan 8.380 nan 0.000 0.511 152 K N 0.277 120.649 120.400 -0.046 0.000 2.182 152 K HA 0.338 4.679 4.320 0.035 0.000 0.262 152 K C 0.407 176.988 176.600 -0.030 0.000 0.957 152 K CA -0.715 55.547 56.287 -0.043 0.000 0.842 152 K CB 2.231 34.713 32.500 -0.029 0.000 1.099 152 K HN -0.078 nan 8.250 nan 0.000 0.438 153 K N 1.210 121.590 120.400 -0.032 0.000 1.984 153 K HA -0.043 4.298 4.320 0.035 0.000 0.209 153 K C 0.136 176.735 176.600 -0.002 0.000 1.046 153 K CA 1.265 57.542 56.287 -0.016 0.000 0.934 153 K CB 0.173 32.662 32.500 -0.018 0.000 0.717 153 K HN 0.206 nan 8.250 nan 0.000 0.438 154 K N 1.467 121.868 120.400 0.002 0.000 2.240 154 K HA 0.264 4.605 4.320 0.035 0.000 0.271 154 K C -0.864 175.739 176.600 0.005 0.000 1.018 154 K CA -0.337 55.959 56.287 0.014 0.000 0.874 154 K CB 1.773 34.289 32.500 0.027 0.000 1.098 154 K HN -0.105 nan 8.250 nan 0.000 0.458 155 V N 2.300 122.215 119.914 0.002 0.000 2.769 155 V HA 0.439 4.580 4.120 0.035 0.000 0.312 155 V C -0.208 175.873 176.094 -0.021 0.000 1.061 155 V CA -0.601 61.686 62.300 -0.021 0.000 0.931 155 V CB 2.072 33.873 31.823 -0.036 0.000 1.010 155 V HN 0.951 nan 8.190 nan 0.000 0.433 156 T N 3.615 118.147 114.554 -0.037 0.000 2.898 156 T HA 0.442 4.813 4.350 0.035 0.000 0.301 156 T C 1.289 175.960 174.700 -0.048 0.000 1.049 156 T CA 0.186 62.271 62.100 -0.025 0.000 1.095 156 T CB 1.358 70.215 68.868 -0.018 0.000 0.976 156 T HN 1.284 nan 8.240 nan 0.000 0.539 157 A N 1.009 123.800 122.820 -0.049 0.000 1.972 157 A HA -0.123 4.218 4.320 0.035 0.000 0.219 157 A C 2.419 180.013 177.584 0.017 0.000 1.169 157 A CA 1.813 53.725 52.037 -0.209 0.000 0.635 157 A CB -1.058 17.856 19.000 -0.143 0.000 0.810 157 A HN 1.011 nan 8.150 nan 0.000 0.446 158 Q N -0.230 119.567 119.800 -0.005 0.000 2.014 158 Q HA -0.294 4.067 4.340 0.035 0.000 0.207 158 Q C 2.103 178.071 176.000 -0.053 0.000 0.993 158 Q CA 2.288 57.906 55.803 -0.307 0.000 0.850 158 Q CB -0.263 28.130 28.738 -0.576 0.000 0.916 158 Q HN 0.800 nan 8.270 nan 0.000 0.417 159 E N -0.102 120.057 120.200 -0.069 0.000 2.058 159 E HA -0.224 4.147 4.350 0.035 0.000 0.194 159 E C 2.107 178.669 176.600 -0.064 0.000 0.997 159 E CA 1.486 57.733 56.400 -0.254 0.000 0.801 159 E CB -0.214 29.116 29.700 -0.618 0.000 0.746 159 E HN 0.480 nan 8.360 nan 0.000 0.450 160 L N 0.761 122.011 121.223 0.047 0.000 2.083 160 L HA -0.183 4.178 4.340 0.035 0.000 0.209 160 L C 2.507 179.597 176.870 0.367 0.000 1.083 160 L CA 1.311 56.271 54.840 0.200 0.000 0.752 160 L CB -0.534 41.714 42.059 0.315 0.000 0.899 160 L HN 0.261 nan 8.230 nan 0.000 0.433 161 D N -0.343 120.367 120.400 0.516 0.000 2.097 161 D HA -0.269 4.392 4.640 0.035 0.000 0.197 161 D C 2.083 178.694 176.300 0.519 0.000 0.984 161 D CA 1.315 55.685 54.000 0.616 0.000 0.826 161 D CB -0.144 41.158 40.800 0.837 0.000 0.973 161 D HN 0.319 nan 8.370 nan 0.000 0.460 162 Y N 0.966 121.550 120.300 0.472 0.000 2.128 162 Y HA -0.172 4.397 4.550 0.033 0.000 0.284 162 Y C 2.195 178.369 175.900 0.458 0.000 1.154 162 Y CA 1.659 60.116 58.100 0.595 0.000 1.149 162 Y CB -0.426 38.343 38.460 0.515 0.000 0.976 162 Y HN 0.002 nan 8.280 nan 0.000 0.505 163 L N -0.743 120.670 121.223 0.317 0.000 2.046 163 L HA -0.251 4.110 4.340 0.035 0.000 0.208 163 L C 2.377 179.387 176.870 0.232 0.000 1.077 163 L CA 1.883 56.838 54.840 0.191 0.000 0.747 163 L CB -0.970 41.188 42.059 0.165 0.000 0.896 163 L HN 0.251 nan 8.230 nan 0.000 0.432 164 T N -0.701 113.999 114.554 0.244 0.000 2.674 164 T HA -0.153 4.218 4.350 0.035 0.000 0.265 164 T C 2.022 176.874 174.700 0.253 0.000 1.039 164 T CA 1.164 63.438 62.100 0.291 0.000 1.150 164 T CB -0.151 68.805 68.868 0.147 0.000 0.864 164 T HN 0.284 nan 8.240 nan 0.000 0.427 165 R N 0.095 120.672 120.500 0.128 0.000 2.115 165 R HA -0.058 4.303 4.340 0.035 0.000 0.230 165 R C 2.452 178.778 176.300 0.044 0.000 1.111 165 R CA 0.928 57.027 56.100 -0.001 0.000 0.976 165 R CB -0.498 29.640 30.300 -0.269 0.000 0.870 165 R HN 0.535 nan 8.270 nan 0.000 0.445 166 H N 0.242 119.294 119.070 -0.030 0.000 2.319 166 H HA -0.227 4.350 4.556 0.034 0.000 0.299 166 H C 1.771 177.091 175.328 -0.013 0.000 1.092 166 H CA 2.017 58.022 56.048 -0.071 0.000 1.302 166 H CB -0.205 29.390 29.762 -0.279 0.000 1.373 166 H HN 0.221 nan 8.280 nan 0.000 0.497 167 Y N 1.136 121.406 120.300 -0.049 0.000 2.145 167 Y HA -0.167 4.405 4.550 0.036 0.000 0.286 167 Y C 2.734 178.427 175.900 -0.346 0.000 1.145 167 Y CA 1.513 59.471 58.100 -0.237 0.000 1.148 167 Y CB -0.532 37.682 38.460 -0.410 0.000 0.981 167 Y HN 0.115 nan 8.280 nan 0.000 0.507 168 L N -1.237 119.958 121.223 -0.046 0.000 2.131 168 L HA -0.205 4.156 4.340 0.035 0.000 0.210 168 L C 2.287 179.043 176.870 -0.189 0.000 1.092 168 L CA 0.863 55.629 54.840 -0.123 0.000 0.759 168 L CB -0.645 41.359 42.059 -0.092 0.000 0.903 168 L HN 0.136 nan 8.230 nan 0.000 0.435 169 V N -0.403 119.400 119.914 -0.185 0.000 2.307 169 V HA -0.242 3.899 4.120 0.035 0.000 0.245 169 V C 2.586 178.567 176.094 -0.189 0.000 1.045 169 V CA 1.499 63.712 62.300 -0.145 0.000 1.024 169 V CB -0.482 31.313 31.823 -0.046 0.000 0.651 169 V HN 0.368 nan 8.190 nan 0.000 0.449 170 K N 0.528 120.746 120.400 -0.303 0.000 2.063 170 K HA -0.109 4.232 4.320 0.035 0.000 0.208 170 K C 1.735 178.155 176.600 -0.300 0.000 1.048 170 K CA 1.457 57.559 56.287 -0.308 0.000 0.928 170 K CB -0.534 31.731 32.500 -0.391 0.000 0.713 170 K HN 0.494 nan 8.250 nan 0.000 0.442 171 N N -0.161 118.298 118.700 -0.403 0.000 2.368 171 N HA 0.005 4.766 4.740 0.035 0.000 0.178 171 N C 0.759 176.142 175.510 -0.212 0.000 1.076 171 N CA 0.316 53.140 53.050 -0.376 0.000 0.889 171 N CB 0.604 38.692 38.487 -0.665 0.000 1.040 171 N HN 0.032 nan 8.380 nan 0.000 0.463 172 K N 0.758 121.065 120.400 -0.155 0.000 2.483 172 K HA 0.209 4.550 4.320 0.035 0.000 0.206 172 K C -0.219 176.386 176.600 0.008 0.000 1.086 172 K CA -0.121 56.147 56.287 -0.032 0.000 1.052 172 K CB 1.157 33.676 32.500 0.032 0.000 0.904 172 K HN -0.010 nan 8.250 nan 0.000 0.557 173 K N 1.185 121.553 120.400 -0.053 0.000 3.035 173 K HA -0.203 4.138 4.320 0.035 0.000 0.262 173 K C 1.016 177.610 176.600 -0.010 0.000 1.024 173 K CA 0.359 56.627 56.287 -0.031 0.000 0.748 173 K CB -1.550 30.932 32.500 -0.031 0.000 1.247 173 K HN 0.041 nan 8.250 nan 0.000 0.482 174 L N 0.043 121.224 121.223 -0.069 0.000 2.021 174 L HA -0.182 4.179 4.340 0.035 0.000 0.215 174 L C 0.482 177.132 176.870 -0.366 0.000 1.074 174 L CA 1.925 56.637 54.840 -0.214 0.000 0.760 174 L CB -0.110 41.613 42.059 -0.560 0.000 0.889 174 L HN 0.254 nan 8.230 nan 0.000 0.433 175 Y N -0.650 119.688 120.300 0.062 0.000 2.446 175 Y HA 0.652 5.222 4.550 0.033 0.000 0.345 175 Y C 0.260 176.187 175.900 0.044 0.000 0.984 175 Y CA -1.315 56.811 58.100 0.044 0.000 1.058 175 Y CB 1.240 39.718 38.460 0.029 0.000 1.220 175 Y HN 0.101 nan 8.280 nan 0.000 0.455 176 E N 0.791 121.117 120.200 0.210 0.000 2.404 176 E HA 0.272 4.643 4.350 0.035 0.000 0.264 176 E C -0.028 176.675 176.600 0.173 0.000 0.946 176 E CA -0.861 55.638 56.400 0.164 0.000 0.806 176 E CB 1.426 31.201 29.700 0.125 0.000 1.334 176 E HN 0.499 nan 8.360 nan 0.000 0.429 177 F N 1.368 121.349 119.950 0.051 0.000 2.065 177 F HA -0.183 4.366 4.527 0.036 0.000 0.298 177 F C 1.341 177.178 175.800 0.062 0.000 1.112 177 F CA 1.975 59.998 58.000 0.039 0.000 1.212 177 F CB 0.198 39.210 39.000 0.019 0.000 0.975 177 F HN 0.401 nan 8.300 nan 0.000 0.476 178 N N -0.576 118.148 118.700 0.040 0.000 2.305 178 N HA 0.156 4.917 4.740 0.035 0.000 0.248 178 N C -1.224 174.309 175.510 0.038 0.000 1.290 178 N CA -0.013 53.011 53.050 -0.043 0.000 0.873 178 N CB 0.044 38.568 38.487 0.061 0.000 1.261 178 N HN 0.311 nan 8.380 nan 0.000 0.504 179 N N -1.261 117.485 118.700 0.077 0.000 3.227 179 N HA 0.160 4.921 4.740 0.035 0.000 0.241 179 N C -2.093 173.484 175.510 0.112 0.000 1.480 179 N CA -0.602 52.499 53.050 0.084 0.000 0.886 179 N CB 1.937 40.457 38.487 0.055 0.000 1.406 179 N HN -0.077 nan 8.380 nan 0.000 0.514 180 S N -0.469 115.291 115.700 0.101 0.000 2.568 180 S HA 0.593 5.084 4.470 0.035 0.000 0.293 180 S C -2.257 172.318 174.600 -0.042 0.000 1.089 180 S CA -1.817 56.433 58.200 0.083 0.000 0.945 180 S CB 1.391 64.693 63.200 0.169 0.000 1.077 180 S HN 0.329 nan 8.310 nan 0.000 0.485 181 P HA 0.103 nan 4.420 nan 0.000 0.230 181 P C -0.867 176.068 177.300 -0.609 0.000 1.158 181 P CA 0.846 63.669 63.100 -0.462 0.000 0.769 181 P CB -0.128 31.125 31.700 -0.745 0.000 0.807 182 Y N -0.817 119.487 120.300 0.006 0.000 2.387 182 Y HA 0.287 4.859 4.550 0.037 0.000 0.336 182 Y C 1.771 177.700 175.900 0.048 0.000 1.067 182 Y CA -0.771 57.340 58.100 0.018 0.000 1.114 182 Y CB 1.150 39.607 38.460 -0.005 0.000 1.208 182 Y HN -0.258 nan 8.280 nan 0.000 0.458 183 E N 1.214 121.534 120.200 0.199 0.000 2.060 183 E HA -0.010 4.361 4.350 0.035 0.000 0.189 183 E C 0.214 176.918 176.600 0.173 0.000 0.974 183 E CA 1.234 57.725 56.400 0.152 0.000 0.808 183 E CB 0.185 29.952 29.700 0.112 0.000 0.768 183 E HN 0.702 nan 8.360 nan 0.000 0.453 184 T N -2.935 111.726 114.554 0.178 0.000 2.916 184 T HA 0.810 5.181 4.350 0.035 0.000 0.292 184 T C -0.008 174.789 174.700 0.160 0.000 1.064 184 T CA -0.569 61.633 62.100 0.170 0.000 1.011 184 T CB 1.881 70.832 68.868 0.140 0.000 1.152 184 T HN 0.199 nan 8.240 nan 0.000 0.510 185 G N 0.703 109.608 108.800 0.174 0.000 2.768 185 G HA2 0.593 4.574 3.960 0.035 0.000 0.297 185 G HA3 0.593 4.574 3.960 0.035 0.000 0.297 185 G C -1.828 173.223 174.900 0.251 0.000 1.430 185 G CA -0.948 44.227 45.100 0.125 0.000 1.030 185 G HN 1.158 nan 8.290 nan 0.000 0.553 186 Y N 0.413 120.742 120.300 0.049 0.000 2.534 186 Y HA 0.825 5.396 4.550 0.035 0.000 0.345 186 Y C -1.208 174.746 175.900 0.090 0.000 1.031 186 Y CA -1.984 56.177 58.100 0.103 0.000 1.022 186 Y CB 1.856 40.302 38.460 -0.023 0.000 1.292 186 Y HN 0.629 nan 8.280 nan 0.000 0.459 187 I N 3.708 124.400 120.570 0.203 0.000 2.378 187 I HA 0.502 4.693 4.170 0.035 0.000 0.291 187 I C -1.229 174.842 176.117 -0.076 0.000 0.992 187 I CA -0.862 60.400 61.300 -0.063 0.000 1.154 187 I CB 1.211 39.182 38.000 -0.048 0.000 1.315 187 I HN 0.846 nan 8.210 nan 0.000 0.448 188 K N 7.044 127.275 120.400 -0.282 0.000 2.292 188 K HA 0.480 4.821 4.320 0.035 0.000 0.257 188 K C -1.877 174.396 176.600 -0.544 0.000 0.940 188 K CA -0.532 55.637 56.287 -0.197 0.000 0.811 188 K CB 1.276 33.805 32.500 0.048 0.000 1.120 188 K HN 0.454 nan 8.250 nan 0.000 0.428 189 F N 4.505 124.190 119.950 -0.441 0.000 2.436 189 F HA 0.455 4.995 4.527 0.022 0.000 0.340 189 F C -0.214 175.374 175.800 -0.353 0.000 1.113 189 F CA -0.812 56.897 58.000 -0.486 0.000 1.022 189 F CB 1.190 39.636 39.000 -0.925 0.000 1.128 189 F HN 0.276 nan 8.300 nan 0.000 0.466 190 I N 2.586 123.139 120.570 -0.028 0.000 2.439 190 I HA 0.232 4.423 4.170 0.035 0.000 0.283 190 I C -0.509 175.640 176.117 0.053 0.000 1.023 190 I CA -0.318 60.991 61.300 0.014 0.000 1.100 190 I CB 1.741 39.743 38.000 0.003 0.000 1.238 190 I HN 0.552 nan 8.210 nan 0.000 0.445 191 E N 7.140 127.395 120.200 0.091 0.000 2.489 191 E HA 0.302 4.673 4.350 0.035 0.000 0.232 191 E C -0.133 176.513 176.600 0.077 0.000 0.990 191 E CA -0.210 56.246 56.400 0.093 0.000 0.768 191 E CB 0.227 30.009 29.700 0.136 0.000 1.270 191 E HN 0.680 nan 8.360 nan 0.000 0.423 192 N N 2.641 121.373 118.700 0.054 0.000 1.347 192 N HA -0.319 4.442 4.740 0.035 0.000 0.141 192 N C 0.637 176.178 175.510 0.053 0.000 0.677 192 N CA 2.275 55.353 53.050 0.045 0.000 1.016 192 N CB -0.737 37.774 38.487 0.041 0.000 1.268 192 N HN 0.534 nan 8.380 nan 0.000 0.487 193 E N 1.112 121.345 120.200 0.054 0.000 2.482 193 E HA 0.061 4.432 4.350 0.035 0.000 0.196 193 E C 0.320 176.966 176.600 0.077 0.000 1.047 193 E CA 0.314 56.747 56.400 0.055 0.000 0.869 193 E CB -0.155 29.572 29.700 0.044 0.000 0.836 193 E HN 0.398 nan 8.360 nan 0.000 0.520 194 N N 0.890 119.652 118.700 0.103 0.000 2.424 194 N HA 0.187 4.948 4.740 0.035 0.000 0.271 194 N C -1.402 174.229 175.510 0.202 0.000 0.985 194 N CA -0.445 52.700 53.050 0.157 0.000 0.921 194 N CB 0.996 39.582 38.487 0.167 0.000 1.149 194 N HN -0.030 nan 8.380 nan 0.000 0.492 195 S N 2.196 118.035 115.700 0.232 0.000 2.546 195 S HA 0.863 5.354 4.470 0.035 0.000 0.274 195 S C -0.957 173.836 174.600 0.323 0.000 1.121 195 S CA -0.817 57.499 58.200 0.193 0.000 0.887 195 S CB 0.702 63.970 63.200 0.114 0.000 1.094 195 S HN 0.521 nan 8.310 nan 0.000 0.474 196 F N -1.455 118.578 119.950 0.139 0.000 2.713 196 F HA 0.914 5.440 4.527 -0.002 0.000 0.311 196 F C -1.688 174.183 175.800 0.118 0.000 1.141 196 F CA -1.273 56.748 58.000 0.035 0.000 0.939 196 F CB 0.759 39.711 39.000 -0.080 0.000 1.325 196 F HN 0.908 nan 8.300 nan 0.000 0.453 197 W N 0.233 121.557 121.300 0.040 0.000 3.118 197 W HA 0.726 5.409 4.660 0.037 0.000 0.328 197 W C -2.782 173.753 176.519 0.026 0.000 1.239 197 W CA -1.333 55.981 57.345 -0.052 0.000 1.176 197 W CB 0.889 30.433 29.460 0.140 0.000 1.433 197 W HN 0.635 nan 8.180 nan 0.000 0.562 198 Y N 1.148 121.849 120.300 0.668 0.000 2.446 198 Y HA 0.243 4.817 4.550 0.040 0.000 0.345 198 Y C 0.180 176.459 175.900 0.631 0.000 0.984 198 Y CA -1.469 56.919 58.100 0.480 0.000 1.058 198 Y CB 1.073 39.763 38.460 0.383 0.000 1.220 198 Y HN 0.257 nan 8.280 nan 0.000 0.455 199 D N 2.292 123.109 120.400 0.696 0.000 2.348 199 D HA 0.141 4.802 4.640 0.035 0.000 0.253 199 D C 0.294 176.915 176.300 0.535 0.000 1.161 199 D CA 0.132 54.466 54.000 0.557 0.000 0.876 199 D CB 1.021 42.038 40.800 0.361 0.000 1.160 199 D HN 0.643 nan 8.370 nan 0.000 0.459 200 M N 2.549 122.420 119.600 0.451 0.000 2.502 200 M HA 0.089 4.590 4.480 0.035 0.000 0.243 200 M C 0.196 176.703 176.300 0.344 0.000 1.130 200 M CA 0.319 55.871 55.300 0.419 0.000 1.055 200 M CB 0.287 33.058 32.600 0.285 0.000 1.457 200 M HN 0.206 nan 8.290 nan 0.000 0.488 201 M N 1.466 121.253 119.600 0.311 0.000 2.472 201 M HA 0.443 4.944 4.480 0.035 0.000 0.331 201 M C -2.376 173.989 176.300 0.108 0.000 1.170 201 M CA -2.590 52.817 55.300 0.177 0.000 1.009 201 M CB 0.719 33.453 32.600 0.223 0.000 1.672 201 M HN -0.246 nan 8.290 nan 0.000 0.453 202 P HA 0.207 nan 4.420 nan 0.000 0.271 202 P C -0.654 176.460 177.300 -0.310 0.000 1.218 202 P CA -0.316 62.547 63.100 -0.394 0.000 0.780 202 P CB 0.262 31.234 31.700 -1.214 0.000 0.901 203 A N 5.129 127.714 122.820 -0.393 0.000 2.507 203 A HA 0.278 4.619 4.320 0.035 0.000 0.235 203 A C -1.817 175.664 177.584 -0.172 0.000 1.070 203 A CA -0.757 50.861 52.037 -0.697 0.000 0.768 203 A CB -1.628 17.187 19.000 -0.309 0.000 1.011 203 A HN 0.461 nan 8.150 nan 0.000 0.502 204 P HA 0.448 nan 4.420 nan 0.000 0.269 204 P C 0.444 177.816 177.300 0.119 0.000 1.215 204 P CA 1.177 64.324 63.100 0.078 0.000 0.780 204 P CB 0.689 32.422 31.700 0.055 0.000 0.898 205 G N 2.301 111.174 108.800 0.122 0.000 2.343 205 G HA2 0.047 4.028 3.960 0.035 0.000 0.465 205 G HA3 0.047 4.028 3.960 0.035 0.000 0.465 205 G C -0.712 174.179 174.900 -0.015 0.000 1.282 205 G CA -0.030 45.104 45.100 0.057 0.000 0.996 205 G HN 0.510 nan 8.290 nan 0.000 0.521 206 D N -0.588 119.776 120.400 -0.059 0.000 2.395 206 D HA 0.287 4.948 4.640 0.035 0.000 0.213 206 D C 0.526 176.765 176.300 -0.101 0.000 1.110 206 D CA 0.276 54.169 54.000 -0.177 0.000 0.835 206 D CB 0.458 41.175 40.800 -0.138 0.000 0.965 206 D HN 0.345 nan 8.370 nan 0.000 0.505 207 K N 0.229 120.666 120.400 0.062 0.000 2.385 207 K HA 0.445 4.786 4.320 0.035 0.000 0.248 207 K C -1.549 175.253 176.600 0.336 0.000 0.955 207 K CA -0.835 55.513 56.287 0.101 0.000 0.816 207 K CB 2.175 34.670 32.500 -0.009 0.000 1.250 207 K HN 0.041 nan 8.250 nan 0.000 0.434 208 F N 2.246 122.237 119.950 0.069 0.000 2.445 208 F HA 0.215 4.761 4.527 0.032 0.000 0.348 208 F C -0.464 175.285 175.800 -0.086 0.000 1.125 208 F CA -1.260 56.733 58.000 -0.012 0.000 0.983 208 F CB 1.008 39.967 39.000 -0.067 0.000 1.198 208 F HN 0.339 nan 8.300 nan 0.000 0.436 209 D N 5.529 125.574 120.400 -0.592 0.000 2.365 209 D HA 0.123 4.784 4.640 0.035 0.000 0.237 209 D C 0.738 176.561 176.300 -0.794 0.000 1.190 209 D CA 0.254 53.949 54.000 -0.509 0.000 0.867 209 D CB 1.228 41.861 40.800 -0.278 0.000 1.050 209 D HN 0.787 nan 8.370 nan 0.000 0.491 210 Q N 1.719 121.142 119.800 -0.629 0.000 2.050 210 Q HA -0.147 4.214 4.340 0.035 0.000 0.202 210 Q C 1.864 177.694 176.000 -0.283 0.000 0.980 210 Q CA 1.284 56.825 55.803 -0.436 0.000 0.840 210 Q CB -0.049 28.676 28.738 -0.021 0.000 0.898 210 Q HN 0.485 nan 8.270 nan 0.000 0.424 211 S N 0.890 116.305 115.700 -0.474 0.000 2.359 211 S HA -0.245 4.246 4.470 0.035 0.000 0.224 211 S C 1.947 176.423 174.600 -0.205 0.000 1.035 211 S CA 1.728 59.582 58.200 -0.576 0.000 1.018 211 S CB -0.109 62.534 63.200 -0.928 0.000 0.876 211 S HN 0.278 nan 8.310 nan 0.000 0.448 212 K N -1.064 119.195 120.400 -0.235 0.000 2.097 212 K HA -0.137 4.204 4.320 0.035 0.000 0.205 212 K C 2.063 178.537 176.600 -0.210 0.000 1.050 212 K CA 1.444 57.611 56.287 -0.200 0.000 0.938 212 K CB -0.433 31.972 32.500 -0.159 0.000 0.718 212 K HN 0.562 nan 8.250 nan 0.000 0.442 213 Y N 1.277 121.398 120.300 -0.299 0.000 2.133 213 Y HA -0.143 4.430 4.550 0.039 0.000 0.287 213 Y C 1.591 177.356 175.900 -0.225 0.000 1.134 213 Y CA 1.555 59.544 58.100 -0.186 0.000 1.133 213 Y CB -0.200 38.222 38.460 -0.063 0.000 0.987 213 Y HN -0.022 nan 8.280 nan 0.000 0.502 214 L N -0.010 121.136 121.223 -0.128 0.000 2.261 214 L HA -0.258 4.103 4.340 0.035 0.000 0.216 214 L C 2.604 179.133 176.870 -0.568 0.000 1.114 214 L CA 1.489 56.249 54.840 -0.134 0.000 0.777 214 L CB -0.538 41.751 42.059 0.383 0.000 0.910 214 L HN 0.386 nan 8.230 nan 0.000 0.440 215 M N 0.339 119.391 119.600 -0.913 0.000 2.358 215 M HA -0.233 4.268 4.480 0.035 0.000 0.264 215 M C 2.317 178.154 176.300 -0.773 0.000 1.064 215 M CA 1.448 55.922 55.300 -1.378 0.000 1.093 215 M CB -0.051 32.030 32.600 -0.864 0.000 1.401 215 M HN 0.380 nan 8.290 nan 0.000 0.440 216 M N -1.408 117.767 119.600 -0.709 0.000 2.358 216 M HA -0.176 4.325 4.480 0.035 0.000 0.264 216 M C 0.536 176.535 176.300 -0.501 0.000 1.064 216 M CA 1.598 56.524 55.300 -0.623 0.000 1.093 216 M CB -0.950 31.164 32.600 -0.810 0.000 1.401 216 M HN 0.154 nan 8.290 nan 0.000 0.440 217 Y N 2.377 122.485 120.300 -0.320 0.000 2.578 217 Y HA 0.007 4.576 4.550 0.032 0.000 0.297 217 Y C 1.982 177.863 175.900 -0.032 0.000 1.176 217 Y CA 0.458 58.473 58.100 -0.142 0.000 1.315 217 Y CB -1.310 37.138 38.460 -0.019 0.000 1.031 217 Y HN 0.600 nan 8.280 nan 0.000 0.524 218 N N 0.202 118.928 118.700 0.044 0.000 2.573 218 N HA -0.150 4.611 4.740 0.035 0.000 0.187 218 N C 0.681 176.306 175.510 0.191 0.000 1.107 218 N CA 1.300 54.437 53.050 0.145 0.000 0.918 218 N CB -0.564 37.994 38.487 0.118 0.000 0.966 218 N HN 0.416 nan 8.380 nan 0.000 0.448 219 D N -1.008 119.464 120.400 0.120 0.000 2.349 219 D HA -0.069 4.592 4.640 0.035 0.000 0.224 219 D C 0.138 176.541 176.300 0.171 0.000 1.029 219 D CA -0.142 53.930 54.000 0.119 0.000 0.879 219 D CB -0.795 40.022 40.800 0.028 0.000 0.906 219 D HN 0.142 nan 8.370 nan 0.000 0.528 220 N N -0.083 118.749 118.700 0.219 0.000 2.725 220 N HA -0.241 4.520 4.740 0.035 0.000 0.249 220 N C -0.655 174.923 175.510 0.114 0.000 1.103 220 N CA 0.736 53.913 53.050 0.213 0.000 0.707 220 N CB -1.319 37.377 38.487 0.347 0.000 1.043 220 N HN 0.441 nan 8.380 nan 0.000 0.553 221 K N 0.581 121.017 120.400 0.061 0.000 2.451 221 K HA 0.136 4.477 4.320 0.035 0.000 0.280 221 K C 0.684 177.274 176.600 -0.018 0.000 1.020 221 K CA 0.287 56.549 56.287 -0.041 0.000 1.008 221 K CB 0.298 32.682 32.500 -0.194 0.000 0.917 221 K HN 0.387 nan 8.250 nan 0.000 0.478 222 M N 2.228 121.816 119.600 -0.019 0.000 2.690 222 M HA 0.626 5.127 4.480 0.035 0.000 0.302 222 M C -0.997 175.324 176.300 0.035 0.000 1.234 222 M CA -1.174 54.134 55.300 0.013 0.000 0.853 222 M CB 1.860 34.478 32.600 0.030 0.000 1.748 222 M HN 0.256 nan 8.290 nan 0.000 0.469 223 V N -2.335 117.610 119.914 0.051 0.000 3.078 223 V HA 0.538 4.679 4.120 0.035 0.000 0.311 223 V C -1.166 174.961 176.094 0.056 0.000 1.138 223 V CA -0.718 61.631 62.300 0.081 0.000 1.007 223 V CB 1.884 33.780 31.823 0.123 0.000 1.045 223 V HN 0.973 nan 8.190 nan 0.000 0.432 224 D N 1.892 122.327 120.400 0.058 0.000 2.339 224 D HA 0.156 4.817 4.640 0.035 0.000 0.256 224 D C 1.419 177.743 176.300 0.039 0.000 1.214 224 D CA 0.734 54.759 54.000 0.041 0.000 0.877 224 D CB 2.030 42.852 40.800 0.036 0.000 1.111 224 D HN 0.916 nan 8.370 nan 0.000 0.478 225 S N 3.774 119.490 115.700 0.027 0.000 2.419 225 S HA -0.192 4.299 4.470 0.035 0.000 0.233 225 S C 1.673 176.287 174.600 0.023 0.000 1.016 225 S CA 0.726 58.942 58.200 0.027 0.000 0.974 225 S CB 0.010 63.221 63.200 0.017 0.000 0.786 225 S HN 0.564 nan 8.310 nan 0.000 0.492 226 K N 0.761 121.173 120.400 0.019 0.000 2.217 226 K HA -0.060 4.281 4.320 0.035 0.000 0.202 226 K C 0.685 177.295 176.600 0.016 0.000 1.051 226 K CA 1.475 57.771 56.287 0.015 0.000 0.952 226 K CB 0.008 32.515 32.500 0.012 0.000 0.736 226 K HN 0.334 nan 8.250 nan 0.000 0.453 227 D N -0.272 120.143 120.400 0.024 0.000 2.449 227 D HA 0.002 4.663 4.640 0.035 0.000 0.210 227 D C -0.039 176.281 176.300 0.033 0.000 1.094 227 D CA 0.016 54.031 54.000 0.026 0.000 0.846 227 D CB 0.595 41.415 40.800 0.033 0.000 1.003 227 D HN -0.045 nan 8.370 nan 0.000 0.504 228 V N 1.734 121.675 119.914 0.044 0.000 2.775 228 V HA 0.262 4.403 4.120 0.035 0.000 0.299 228 V C -0.172 175.936 176.094 0.024 0.000 1.062 228 V CA -0.043 62.293 62.300 0.060 0.000 1.063 228 V CB 1.069 32.956 31.823 0.108 0.000 0.994 228 V HN 0.086 nan 8.190 nan 0.000 0.483 229 K N 5.685 126.088 120.400 0.005 0.000 2.480 229 K HA 0.680 5.021 4.320 0.035 0.000 0.258 229 K C -1.653 174.884 176.600 -0.106 0.000 0.990 229 K CA -0.967 55.287 56.287 -0.055 0.000 0.857 229 K CB 2.307 34.769 32.500 -0.063 0.000 1.384 229 K HN 0.497 nan 8.250 nan 0.000 0.446 230 I N 1.089 121.542 120.570 -0.194 0.000 2.509 230 I HA 0.300 4.490 4.170 0.035 0.000 0.293 230 I C -0.889 175.044 176.117 -0.306 0.000 1.020 230 I CA -0.788 60.316 61.300 -0.328 0.000 1.088 230 I CB 2.251 40.017 38.000 -0.391 0.000 1.267 230 I HN 0.623 nan 8.210 nan 0.000 0.430 231 E N 4.935 124.946 120.200 -0.316 0.000 2.210 231 E HA 0.553 4.924 4.350 0.035 0.000 0.266 231 E C -1.408 174.952 176.600 -0.401 0.000 0.883 231 E CA -0.735 55.494 56.400 -0.285 0.000 0.761 231 E CB 3.183 32.785 29.700 -0.163 0.000 1.156 231 E HN 0.204 nan 8.360 nan 0.000 0.412 232 V N 3.595 123.247 119.914 -0.436 0.000 2.417 232 V HA 0.300 4.441 4.120 0.035 0.000 0.291 232 V C -1.246 174.513 176.094 -0.558 0.000 1.024 232 V CA -0.729 61.318 62.300 -0.422 0.000 0.861 232 V CB 0.564 32.220 31.823 -0.278 0.000 0.985 232 V HN 0.611 nan 8.190 nan 0.000 0.436 233 Y N 5.417 125.415 120.300 -0.503 0.000 2.356 233 Y HA 0.657 5.229 4.550 0.036 0.000 0.334 233 Y C -0.023 175.699 175.900 -0.295 0.000 0.958 233 Y CA -0.480 57.358 58.100 -0.438 0.000 1.196 233 Y CB 1.418 39.408 38.460 -0.783 0.000 1.137 233 Y HN 0.424 nan 8.280 nan 0.000 0.485 234 L N 3.277 124.446 121.223 -0.091 0.000 2.342 234 L HA 0.737 5.098 4.340 0.035 0.000 0.271 234 L C -0.078 176.831 176.870 0.064 0.000 1.008 234 L CA -0.964 53.806 54.840 -0.118 0.000 0.818 234 L CB 2.374 44.124 42.059 -0.515 0.000 1.296 234 L HN 0.561 nan 8.230 nan 0.000 0.427 235 T N -2.455 112.190 114.554 0.151 0.000 2.856 235 T HA 0.574 4.945 4.350 0.035 0.000 0.283 235 T C 0.010 174.871 174.700 0.267 0.000 1.008 235 T CA -0.681 61.529 62.100 0.183 0.000 0.997 235 T CB 1.804 70.750 68.868 0.130 0.000 0.992 235 T HN 0.693 nan 8.240 nan 0.000 0.454 236 T N 0.011 114.686 114.554 0.202 0.000 2.814 236 T HA 0.422 4.793 4.350 0.035 0.000 0.284 236 T C 0.730 175.465 174.700 0.058 0.000 0.998 236 T CA -0.950 61.221 62.100 0.118 0.000 0.935 236 T CB 0.578 69.484 68.868 0.063 0.000 1.167 236 T HN 0.550 nan 8.240 nan 0.000 0.545 237 K N 0.313 120.714 120.400 0.002 0.000 2.437 237 K HA 0.194 4.535 4.320 0.035 0.000 0.198 237 K C 0.571 177.177 176.600 0.009 0.000 1.024 237 K CA -0.039 56.252 56.287 0.007 0.000 1.148 237 K CB 0.048 32.539 32.500 -0.015 0.000 0.860 237 K HN 0.526 nan 8.250 nan 0.000 0.515 238 K N 0.000 120.409 120.400 0.015 0.000 2.780 238 K HA 0.000 4.341 4.320 0.035 0.000 0.191 238 K CA 0.000 56.296 56.287 0.015 0.000 0.838 238 K CB 0.000 32.510 32.500 0.017 0.000 1.064 238 K HN 0.000 nan 8.250 nan 0.000 0.543