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 3jwc_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHMRVSFMV AMDENRVIGK DNNLPWRLPS ELQYVKKTTM GHPLIMGRKN DATA SEQUENCE YEAIGRPLPG RRNIIVTRNE GYHVEGCEVA HSVEEVFELC KNEEEIFIFG DATA SEQUENCE GAQIFDLFLP YVDKLYITKI HHAFEGDTFF PEMDMTNWKE VFVEKGLTDE DATA SEQUENCE KNPYTYYYHV YEKQQ 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.108 175.328 -0.367 0.000 0.993 -2 H CA 0.000 55.902 56.048 -0.243 0.000 1.023 -2 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 -1 H N 1.369 120.253 119.070 -0.311 0.000 2.629 -1 H HA 0.200 4.732 4.556 -0.040 0.000 0.357 -1 H C -0.472 174.518 175.328 -0.564 0.000 1.121 -1 H CA 0.422 56.172 56.048 -0.496 0.000 1.406 -1 H CB 1.277 30.400 29.762 -1.065 0.000 1.456 -1 H HN 0.535 nan 8.280 nan 0.000 0.579 0 H N 1.796 120.802 119.070 -0.106 0.000 3.233 0 H HA 0.079 4.610 4.556 -0.041 0.000 0.263 0 H C 0.653 175.965 175.328 -0.025 0.000 1.168 0 H CA -0.442 55.546 56.048 -0.101 0.000 1.159 0 H CB 0.581 30.303 29.762 -0.068 0.000 1.593 0 H HN 0.552 nan 8.280 nan 0.000 0.580 1 M N 0.652 120.309 119.600 0.096 0.000 2.235 1 M HA 0.265 4.720 4.480 -0.041 0.000 0.351 1 M C 0.023 176.382 176.300 0.098 0.000 1.178 1 M CA -0.288 55.062 55.300 0.082 0.000 1.143 1 M CB 0.647 33.284 32.600 0.061 0.000 1.530 1 M HN 0.073 nan 8.290 nan 0.000 0.461 2 R N 2.297 122.831 120.500 0.057 0.000 2.449 2 R HA 0.388 4.703 4.340 -0.041 0.000 0.296 2 R C -1.326 174.993 176.300 0.032 0.000 1.047 2 R CA -0.262 55.866 56.100 0.046 0.000 1.018 2 R CB 0.347 30.648 30.300 0.001 0.000 0.962 2 R HN 0.700 nan 8.270 nan 0.000 0.428 3 V N 4.695 124.673 119.914 0.107 0.000 2.353 3 V HA 0.176 4.271 4.120 -0.041 0.000 0.264 3 V C -0.248 175.953 176.094 0.179 0.000 1.049 3 V CA -0.168 62.221 62.300 0.148 0.000 0.896 3 V CB 1.147 33.121 31.823 0.251 0.000 1.025 3 V HN 0.769 nan 8.190 nan 0.000 0.475 4 S N 4.932 120.695 115.700 0.104 0.000 2.501 4 S HA 0.714 5.160 4.470 -0.041 0.000 0.301 4 S C -0.701 174.252 174.600 0.587 0.000 1.096 4 S CA -0.418 57.923 58.200 0.234 0.000 1.063 4 S CB 1.256 64.408 63.200 -0.080 0.000 1.042 4 S HN 0.422 nan 8.310 nan 0.000 0.494 5 F N 2.450 122.645 119.950 0.409 0.000 2.410 5 F HA 0.558 5.064 4.527 -0.036 0.000 0.349 5 F C 0.112 176.223 175.800 0.519 0.000 1.117 5 F CA -1.413 56.858 58.000 0.452 0.000 1.104 5 F CB 1.415 40.629 39.000 0.357 0.000 1.122 5 F HN 0.371 nan 8.300 nan 0.000 0.483 6 M N 5.928 125.903 119.600 0.624 0.000 2.078 6 M HA 0.644 5.099 4.480 -0.041 0.000 0.320 6 M C -1.915 174.542 176.300 0.262 0.000 0.969 6 M CA -0.533 55.067 55.300 0.501 0.000 0.929 6 M CB 1.093 34.022 32.600 0.548 0.000 1.504 6 M HN 0.310 nan 8.290 nan 0.000 0.419 7 V N 3.859 123.842 119.914 0.115 0.000 3.120 7 V HA 0.982 5.077 4.120 -0.041 0.000 0.303 7 V C -1.800 174.289 176.094 -0.008 0.000 1.238 7 V CA -0.273 61.972 62.300 -0.093 0.000 1.008 7 V CB 2.324 33.729 31.823 -0.697 0.000 1.064 7 V HN 1.013 nan 8.190 nan 0.000 0.434 8 A N 7.338 130.190 122.820 0.053 0.000 2.330 8 A HA 0.978 5.273 4.320 -0.041 0.000 0.313 8 A C -0.639 177.059 177.584 0.190 0.000 1.124 8 A CA -0.414 51.703 52.037 0.133 0.000 0.774 8 A CB 1.426 20.587 19.000 0.267 0.000 1.198 8 A HN 1.546 nan 8.150 nan 0.000 0.465 9 M N 1.535 121.156 119.600 0.035 0.000 2.618 9 M HA 0.715 5.170 4.480 -0.041 0.000 0.281 9 M C -1.484 174.796 176.300 -0.034 0.000 1.267 9 M CA -0.773 54.586 55.300 0.099 0.000 0.845 9 M CB 2.011 34.655 32.600 0.073 0.000 1.732 9 M HN 0.636 nan 8.290 nan 0.000 0.461 10 D N 0.529 120.975 120.400 0.076 0.000 2.564 10 D HA 0.265 4.880 4.640 -0.041 0.000 0.273 10 D C 0.298 176.660 176.300 0.104 0.000 1.192 10 D CA -0.150 53.910 54.000 0.099 0.000 1.080 10 D CB 0.426 41.425 40.800 0.330 0.000 1.160 10 D HN 0.825 nan 8.370 nan 0.000 0.607 11 E N -1.112 119.137 120.200 0.081 0.000 2.333 11 E HA -0.127 4.198 4.350 -0.041 0.000 0.198 11 E C 0.364 177.000 176.600 0.059 0.000 1.007 11 E CA 0.938 57.352 56.400 0.023 0.000 0.845 11 E CB -0.347 29.339 29.700 -0.025 0.000 0.766 11 E HN 0.435 nan 8.360 nan 0.000 0.507 12 N N -0.207 118.573 118.700 0.133 0.000 2.282 12 N HA 0.210 4.925 4.740 -0.041 0.000 0.240 12 N C -0.637 175.062 175.510 0.314 0.000 1.182 12 N CA -0.200 52.962 53.050 0.187 0.000 0.874 12 N CB 0.683 39.296 38.487 0.209 0.000 1.126 12 N HN -0.036 nan 8.380 nan 0.000 0.516 13 R N -1.171 119.488 120.500 0.266 0.000 3.954 13 R HA -0.130 4.185 4.340 -0.041 0.000 0.422 13 R C -0.552 175.956 176.300 0.346 0.000 1.091 13 R CA 0.272 56.571 56.100 0.332 0.000 1.168 13 R CB -2.355 28.160 30.300 0.360 0.000 1.752 13 R HN 0.046 nan 8.270 nan 0.000 0.547 14 V N 2.567 122.612 119.914 0.218 0.000 2.599 14 V HA -0.025 4.070 4.120 -0.041 0.000 0.300 14 V C 1.883 178.038 176.094 0.102 0.000 1.034 14 V CA 1.376 63.630 62.300 -0.078 0.000 1.115 14 V CB 0.690 32.485 31.823 -0.046 0.000 0.934 14 V HN 0.378 nan 8.190 nan 0.000 0.485 15 I N 1.494 122.040 120.570 -0.041 0.000 4.456 15 I HA 0.687 4.832 4.170 -0.041 0.000 0.329 15 I C 0.742 176.674 176.117 -0.309 0.000 1.313 15 I CA 0.250 61.538 61.300 -0.020 0.000 1.205 15 I CB 0.804 38.871 38.000 0.112 0.000 1.179 15 I HN 0.610 nan 8.210 nan 0.000 0.419 16 G N 1.325 109.938 108.800 -0.312 0.000 2.718 16 G HA2 0.542 4.477 3.960 -0.041 0.000 0.295 16 G HA3 0.542 4.477 3.960 -0.041 0.000 0.295 16 G C -2.078 172.655 174.900 -0.278 0.000 1.421 16 G CA -0.637 44.263 45.100 -0.334 0.000 0.902 16 G HN 0.077 nan 8.290 nan 0.000 0.501 17 K N 1.197 121.448 120.400 -0.248 0.000 2.513 17 K HA 0.395 4.690 4.320 -0.041 0.000 0.251 17 K C -0.898 175.627 176.600 -0.125 0.000 0.939 17 K CA -0.576 55.616 56.287 -0.159 0.000 0.793 17 K CB 1.364 33.788 32.500 -0.126 0.000 1.241 17 K HN 0.487 nan 8.250 nan 0.000 0.431 18 D N 3.082 123.433 120.400 -0.082 0.000 2.697 18 D HA -0.220 4.395 4.640 -0.041 0.000 0.235 18 D C -0.204 176.050 176.300 -0.076 0.000 1.167 18 D CA 1.326 55.289 54.000 -0.062 0.000 0.656 18 D CB -0.963 39.809 40.800 -0.046 0.000 1.025 18 D HN 0.908 nan 8.370 nan 0.000 0.419 19 N N -0.220 118.429 118.700 -0.085 0.000 2.725 19 N HA -0.232 4.483 4.740 -0.041 0.000 0.249 19 N C -0.832 174.607 175.510 -0.117 0.000 1.103 19 N CA 1.422 54.418 53.050 -0.089 0.000 0.707 19 N CB -0.376 38.074 38.487 -0.062 0.000 1.043 19 N HN 0.640 nan 8.380 nan 0.000 0.553 20 N N -0.997 117.609 118.700 -0.156 0.000 2.972 20 N HA 0.372 5.087 4.740 -0.041 0.000 0.262 20 N C -1.290 174.036 175.510 -0.306 0.000 1.478 20 N CA -0.567 52.364 53.050 -0.198 0.000 0.841 20 N CB 0.529 38.919 38.487 -0.162 0.000 1.512 20 N HN -0.021 nan 8.380 nan 0.000 0.548 21 L N 2.241 123.234 121.223 -0.383 0.000 2.416 21 L HA 0.343 4.658 4.340 -0.041 0.000 0.272 21 L C -1.271 175.206 176.870 -0.655 0.000 1.161 21 L CA -1.185 53.262 54.840 -0.655 0.000 0.845 21 L CB 0.126 41.790 42.059 -0.658 0.000 1.119 21 L HN 0.513 nan 8.230 nan 0.000 0.464 22 P HA 0.021 nan 4.420 nan 0.000 0.241 22 P C -1.300 175.733 177.300 -0.444 0.000 1.191 22 P CA 0.327 63.074 63.100 -0.588 0.000 0.771 22 P CB 0.117 31.468 31.700 -0.581 0.000 0.929 23 W N -1.945 119.097 121.300 -0.430 0.000 3.083 23 W HA 0.672 5.325 4.660 -0.011 0.000 0.333 23 W C -0.963 175.483 176.519 -0.122 0.000 1.217 23 W CA -1.179 55.980 57.345 -0.310 0.000 1.170 23 W CB 0.819 29.871 29.460 -0.681 0.000 1.437 23 W HN -0.523 nan 8.180 nan 0.000 0.557 24 R N 2.689 123.374 120.500 0.308 0.000 2.337 24 R HA 0.537 4.852 4.340 -0.041 0.000 0.319 24 R C -1.791 174.650 176.300 0.234 0.000 0.954 24 R CA -0.973 55.243 56.100 0.193 0.000 0.840 24 R CB 1.221 31.593 30.300 0.119 0.000 1.164 24 R HN 0.699 nan 8.270 nan 0.000 0.472 25 L N 8.060 129.400 121.223 0.195 0.000 2.470 25 L HA 0.362 4.678 4.340 -0.041 0.000 0.256 25 L C -1.662 175.260 176.870 0.087 0.000 1.357 25 L CA -1.739 53.156 54.840 0.092 0.000 0.902 25 L CB 1.894 43.910 42.059 -0.072 0.000 1.121 25 L HN 0.372 nan 8.230 nan 0.000 0.507 26 P HA -0.144 nan 4.420 nan 0.000 0.219 26 P C 1.575 178.949 177.300 0.124 0.000 1.146 26 P CA 0.973 64.129 63.100 0.093 0.000 0.808 26 P CB 0.557 32.300 31.700 0.072 0.000 0.779 27 S N -0.568 115.220 115.700 0.148 0.000 2.383 27 S HA -0.150 4.295 4.470 -0.041 0.000 0.227 27 S C 2.076 176.860 174.600 0.306 0.000 1.026 27 S CA 0.904 59.233 58.200 0.215 0.000 0.981 27 S CB -0.720 62.633 63.200 0.254 0.000 0.818 27 S HN 0.052 nan 8.310 nan 0.000 0.472 28 E N 0.453 120.819 120.200 0.276 0.000 2.106 28 E HA -0.089 4.236 4.350 -0.041 0.000 0.192 28 E C 1.940 178.743 176.600 0.339 0.000 0.984 28 E CA 0.789 57.407 56.400 0.363 0.000 0.806 28 E CB -0.201 29.561 29.700 0.104 0.000 0.750 28 E HN 0.378 nan 8.360 nan 0.000 0.458 29 L N 1.410 122.766 121.223 0.222 0.000 2.083 29 L HA -0.182 4.133 4.340 -0.041 0.000 0.209 29 L C 2.611 179.572 176.870 0.152 0.000 1.083 29 L CA 1.600 56.546 54.840 0.178 0.000 0.752 29 L CB -0.979 41.155 42.059 0.124 0.000 0.899 29 L HN 0.239 nan 8.230 nan 0.000 0.433 30 Q N -1.409 118.484 119.800 0.156 0.000 2.079 30 Q HA -0.272 4.043 4.340 -0.041 0.000 0.200 30 Q C 2.401 178.464 176.000 0.104 0.000 0.974 30 Q CA 1.679 57.548 55.803 0.111 0.000 0.840 30 Q CB -0.402 28.403 28.738 0.111 0.000 0.898 30 Q HN 0.543 nan 8.270 nan 0.000 0.430 31 Y N 0.899 121.220 120.300 0.035 0.000 2.128 31 Y HA -0.234 4.290 4.550 -0.043 0.000 0.284 31 Y C 2.044 177.903 175.900 -0.067 0.000 1.154 31 Y CA 1.774 59.832 58.100 -0.069 0.000 1.149 31 Y CB -0.383 37.952 38.460 -0.208 0.000 0.976 31 Y HN -0.041 nan 8.280 nan 0.000 0.505 32 V N 1.168 121.106 119.914 0.040 0.000 2.287 32 V HA -0.352 3.743 4.120 -0.041 0.000 0.248 32 V C 2.500 178.490 176.094 -0.174 0.000 1.053 32 V CA 2.475 64.747 62.300 -0.047 0.000 1.027 32 V CB -0.722 31.220 31.823 0.198 0.000 0.646 32 V HN 0.397 nan 8.190 nan 0.000 0.447 33 K N -0.171 120.173 120.400 -0.093 0.000 2.097 33 K HA -0.214 4.081 4.320 -0.041 0.000 0.206 33 K C 2.350 178.841 176.600 -0.182 0.000 1.049 33 K CA 1.539 57.753 56.287 -0.123 0.000 0.933 33 K CB -0.135 32.332 32.500 -0.055 0.000 0.717 33 K HN 0.326 nan 8.250 nan 0.000 0.442 34 K N -0.152 120.132 120.400 -0.194 0.000 2.025 34 K HA -0.097 4.198 4.320 -0.041 0.000 0.207 34 K C 1.766 178.196 176.600 -0.284 0.000 1.049 34 K CA 1.831 57.996 56.287 -0.202 0.000 0.933 34 K CB -0.003 32.395 32.500 -0.170 0.000 0.714 34 K HN 0.159 nan 8.250 nan 0.000 0.438 35 T N -0.011 114.261 114.554 -0.471 0.000 2.867 35 T HA -0.096 4.229 4.350 -0.041 0.000 0.268 35 T C 1.749 176.085 174.700 -0.608 0.000 1.057 35 T CA 1.787 63.550 62.100 -0.561 0.000 1.136 35 T CB -0.202 68.156 68.868 -0.850 0.000 0.874 35 T HN 0.496 nan 8.240 nan 0.000 0.466 36 T N -1.133 113.032 114.554 -0.648 0.000 3.044 36 T HA 0.302 4.627 4.350 -0.041 0.000 0.250 36 T C 0.756 175.308 174.700 -0.246 0.000 1.081 36 T CA -0.321 61.330 62.100 -0.749 0.000 1.040 36 T CB -0.362 68.047 68.868 -0.765 0.000 0.962 36 T HN 0.048 nan 8.240 nan 0.000 0.506 37 M N 2.778 122.269 119.600 -0.183 0.000 2.261 37 M HA 0.385 4.840 4.480 -0.041 0.000 0.350 37 M C 1.412 177.653 176.300 -0.099 0.000 1.343 37 M CA 0.485 55.714 55.300 -0.118 0.000 1.003 37 M CB -0.827 31.708 32.600 -0.109 0.000 1.848 37 M HN 0.629 nan 8.290 nan 0.000 0.456 38 G N 3.039 111.748 108.800 -0.151 0.000 2.159 38 G HA2 -0.206 3.729 3.960 -0.041 0.000 0.256 38 G HA3 -0.206 3.729 3.960 -0.041 0.000 0.256 38 G C -0.074 174.567 174.900 -0.432 0.000 0.977 38 G CA 0.246 45.186 45.100 -0.267 0.000 0.652 38 G HN 0.891 nan 8.290 nan 0.000 0.531 39 H N -0.198 118.880 119.070 0.013 0.000 2.637 39 H HA 0.396 4.927 4.556 -0.042 0.000 0.363 39 H C -2.608 172.765 175.328 0.074 0.000 1.131 39 H CA -1.840 54.268 56.048 0.101 0.000 1.183 39 H CB 2.136 32.080 29.762 0.304 0.000 1.637 39 H HN 0.020 nan 8.280 nan 0.000 0.531 40 P HA -0.021 nan 4.420 nan 0.000 0.266 40 P C -0.465 176.897 177.300 0.103 0.000 1.195 40 P CA -0.262 62.898 63.100 0.101 0.000 0.768 40 P CB 0.583 32.336 31.700 0.088 0.000 0.838 41 L N 4.911 126.129 121.223 -0.008 0.000 2.287 41 L HA 0.338 4.653 4.340 -0.041 0.000 0.287 41 L C -0.209 176.642 176.870 -0.030 0.000 1.022 41 L CA -0.133 54.664 54.840 -0.071 0.000 0.814 41 L CB 0.625 42.504 42.059 -0.301 0.000 1.217 41 L HN 0.253 nan 8.230 nan 0.000 0.420 42 I N 5.747 126.316 120.570 -0.001 0.000 2.328 42 I HA 0.400 4.545 4.170 -0.041 0.000 0.287 42 I C 0.007 176.110 176.117 -0.024 0.000 1.012 42 I CA -0.275 60.988 61.300 -0.061 0.000 1.195 42 I CB 0.810 38.672 38.000 -0.229 0.000 1.350 42 I HN 0.602 nan 8.210 nan 0.000 0.464 43 M N 3.669 123.273 119.600 0.007 0.000 2.464 43 M HA 0.727 5.182 4.480 -0.041 0.000 0.308 43 M C 0.140 176.438 176.300 -0.003 0.000 1.127 43 M CA -0.687 54.633 55.300 0.033 0.000 0.913 43 M CB 2.091 34.795 32.600 0.173 0.000 1.689 43 M HN 0.415 nan 8.290 nan 0.000 0.445 44 G N 1.520 110.291 108.800 -0.048 0.000 2.544 44 G HA2 0.121 4.056 3.960 -0.041 0.000 0.242 44 G HA3 0.121 4.056 3.960 -0.041 0.000 0.242 44 G C 0.665 175.552 174.900 -0.021 0.000 1.247 44 G CA -0.423 44.646 45.100 -0.052 0.000 0.840 44 G HN 0.956 nan 8.290 nan 0.000 0.578 45 R N 1.061 121.517 120.500 -0.073 0.000 2.096 45 R HA -0.124 4.191 4.340 -0.041 0.000 0.240 45 R C 2.260 178.565 176.300 0.009 0.000 1.139 45 R CA 1.883 57.928 56.100 -0.092 0.000 0.952 45 R CB -0.375 29.756 30.300 -0.282 0.000 0.854 45 R HN 0.669 nan 8.270 nan 0.000 0.436 46 K N 0.058 120.442 120.400 -0.025 0.000 2.057 46 K HA -0.150 4.145 4.320 -0.041 0.000 0.207 46 K C 1.971 178.561 176.600 -0.017 0.000 1.049 46 K CA 1.481 57.757 56.287 -0.019 0.000 0.931 46 K CB -0.332 32.146 32.500 -0.037 0.000 0.714 46 K HN 0.154 nan 8.250 nan 0.000 0.440 47 N N 0.974 119.661 118.700 -0.023 0.000 2.069 47 N HA -0.237 4.478 4.740 -0.041 0.000 0.191 47 N C 1.716 177.239 175.510 0.020 0.000 1.031 47 N CA 1.478 54.512 53.050 -0.026 0.000 0.852 47 N CB -0.408 38.051 38.487 -0.047 0.000 1.018 47 N HN 0.228 nan 8.380 nan 0.000 0.423 48 Y N 1.192 121.493 120.300 0.001 0.000 2.145 48 Y HA -0.103 4.425 4.550 -0.037 0.000 0.286 48 Y C 2.098 178.020 175.900 0.037 0.000 1.145 48 Y CA 1.997 60.118 58.100 0.034 0.000 1.148 48 Y CB -0.402 38.088 38.460 0.050 0.000 0.981 48 Y HN 0.213 nan 8.280 nan 0.000 0.507 49 E N -0.098 120.076 120.200 -0.043 0.000 2.153 49 E HA -0.202 4.123 4.350 -0.041 0.000 0.194 49 E C 2.309 178.804 176.600 -0.175 0.000 0.988 49 E CA 0.893 57.237 56.400 -0.094 0.000 0.811 49 E CB -0.298 29.451 29.700 0.082 0.000 0.746 49 E HN 0.602 nan 8.360 nan 0.000 0.466 50 A N 0.887 123.622 122.820 -0.141 0.000 1.930 50 A HA -0.156 4.139 4.320 -0.041 0.000 0.217 50 A C 2.109 179.591 177.584 -0.170 0.000 1.175 50 A CA 0.943 52.901 52.037 -0.132 0.000 0.627 50 A CB -0.440 18.493 19.000 -0.111 0.000 0.815 50 A HN 0.135 nan 8.150 nan 0.000 0.443 51 I N -1.473 118.957 120.570 -0.233 0.000 2.179 51 I HA -0.082 4.063 4.170 -0.041 0.000 0.242 51 I C 2.240 178.189 176.117 -0.280 0.000 1.088 51 I CA 1.477 62.640 61.300 -0.228 0.000 1.357 51 I CB -0.271 37.607 38.000 -0.204 0.000 1.051 51 I HN 0.516 nan 8.210 nan 0.000 0.409 52 G N 0.390 108.904 108.800 -0.476 0.000 2.317 52 G HA2 -0.216 3.719 3.960 -0.041 0.000 0.227 52 G HA3 -0.216 3.719 3.960 -0.041 0.000 0.227 52 G C 0.455 175.209 174.900 -0.243 0.000 1.042 52 G CA -0.155 44.752 45.100 -0.321 0.000 0.623 52 G HN 0.330 nan 8.290 nan 0.000 0.509 53 R N 0.487 120.867 120.500 -0.200 0.000 2.795 53 R HA 0.535 4.850 4.340 -0.041 0.000 0.275 53 R C -3.159 173.228 176.300 0.146 0.000 0.981 53 R CA -2.080 54.027 56.100 0.012 0.000 0.917 53 R CB 1.628 31.927 30.300 -0.002 0.000 1.202 53 R HN 0.041 nan 8.270 nan 0.000 0.469 54 P HA 0.027 nan 4.420 nan 0.000 0.264 54 P C -0.510 176.836 177.300 0.077 0.000 1.193 54 P CA 0.186 63.393 63.100 0.178 0.000 0.763 54 P CB 0.420 32.172 31.700 0.088 0.000 0.810 55 L N 6.355 127.606 121.223 0.047 0.000 2.313 55 L HA 0.302 4.617 4.340 -0.041 0.000 0.282 55 L C -1.619 175.227 176.870 -0.040 0.000 1.092 55 L CA -1.990 52.839 54.840 -0.020 0.000 0.831 55 L CB 0.429 42.442 42.059 -0.077 0.000 1.159 55 L HN 0.243 nan 8.230 nan 0.000 0.442 56 P HA 0.061 nan 4.420 nan 0.000 0.272 56 P C 0.681 177.946 177.300 -0.058 0.000 1.223 56 P CA 0.202 63.279 63.100 -0.039 0.000 0.784 56 P CB 1.006 32.687 31.700 -0.032 0.000 0.923 57 G N 1.227 109.995 108.800 -0.054 0.000 2.153 57 G HA2 -0.260 3.675 3.960 -0.041 0.000 0.252 57 G HA3 -0.260 3.675 3.960 -0.041 0.000 0.252 57 G C 0.108 174.961 174.900 -0.078 0.000 0.994 57 G CA 0.108 45.169 45.100 -0.065 0.000 0.698 57 G HN 0.700 nan 8.290 nan 0.000 0.521 58 R N -1.166 119.290 120.500 -0.073 0.000 2.668 58 R HA 0.490 4.805 4.340 -0.041 0.000 0.272 58 R C 0.019 176.287 176.300 -0.053 0.000 1.019 58 R CA -1.052 55.005 56.100 -0.072 0.000 0.894 58 R CB 1.228 31.465 30.300 -0.106 0.000 1.228 58 R HN 0.186 nan 8.270 nan 0.000 0.460 59 R N 1.651 122.131 120.500 -0.035 0.000 2.421 59 R HA 0.089 4.404 4.340 -0.041 0.000 0.305 59 R C -0.619 175.658 176.300 -0.038 0.000 1.039 59 R CA 0.060 56.144 56.100 -0.026 0.000 1.003 59 R CB 0.131 30.428 30.300 -0.005 0.000 0.959 59 R HN 0.368 nan 8.270 nan 0.000 0.427 60 N N 3.340 122.011 118.700 -0.047 0.000 2.426 60 N HA 0.276 4.991 4.740 -0.041 0.000 0.257 60 N C -0.851 174.613 175.510 -0.076 0.000 1.002 60 N CA -0.168 52.845 53.050 -0.060 0.000 0.942 60 N CB 1.069 39.526 38.487 -0.050 0.000 1.112 60 N HN 0.379 nan 8.380 nan 0.000 0.499 61 I N 3.211 123.743 120.570 -0.063 0.000 2.382 61 I HA 0.396 4.541 4.170 -0.041 0.000 0.286 61 I C -0.446 175.626 176.117 -0.075 0.000 1.002 61 I CA -0.584 60.676 61.300 -0.065 0.000 1.135 61 I CB 1.165 39.145 38.000 -0.033 0.000 1.288 61 I HN 0.276 nan 8.210 nan 0.000 0.448 62 I N 6.795 127.300 120.570 -0.109 0.000 2.336 62 I HA 0.340 4.485 4.170 -0.041 0.000 0.292 62 I C -0.354 175.688 176.117 -0.125 0.000 0.991 62 I CA -0.876 60.360 61.300 -0.106 0.000 1.227 62 I CB 1.611 39.530 38.000 -0.134 0.000 1.366 62 I HN 0.159 nan 8.210 nan 0.000 0.466 63 V N 4.955 124.808 119.914 -0.101 0.000 2.370 63 V HA 0.560 4.655 4.120 -0.041 0.000 0.279 63 V C 0.116 176.123 176.094 -0.146 0.000 1.029 63 V CA -0.188 62.050 62.300 -0.102 0.000 0.870 63 V CB 1.195 33.019 31.823 0.003 0.000 0.984 63 V HN 0.861 nan 8.190 nan 0.000 0.451 64 T N 4.015 118.468 114.554 -0.169 0.000 2.853 64 T HA 0.401 4.726 4.350 -0.041 0.000 0.311 64 T C 0.461 175.169 174.700 0.012 0.000 1.307 64 T CA -0.652 61.351 62.100 -0.162 0.000 1.019 64 T CB 1.846 70.482 68.868 -0.387 0.000 1.264 64 T HN 0.598 nan 8.240 nan 0.000 0.497 65 R N 1.343 121.842 120.500 -0.002 0.000 2.297 65 R HA 0.173 4.488 4.340 -0.041 0.000 0.197 65 R C 0.627 176.944 176.300 0.029 0.000 0.943 65 R CA 0.008 56.129 56.100 0.035 0.000 1.038 65 R CB -0.098 30.195 30.300 -0.011 0.000 0.957 65 R HN 0.537 nan 8.270 nan 0.000 0.484 66 N N 1.878 120.599 118.700 0.036 0.000 2.400 66 N HA -0.053 4.662 4.740 -0.041 0.000 0.267 66 N C 0.579 176.115 175.510 0.044 0.000 1.208 66 N CA -0.139 52.930 53.050 0.032 0.000 0.951 66 N CB 0.600 39.109 38.487 0.036 0.000 1.227 66 N HN 0.018 nan 8.380 nan 0.000 0.488 67 E N 2.295 122.429 120.200 -0.110 0.000 2.478 67 E HA -0.047 4.278 4.350 -0.041 0.000 0.198 67 E C 1.045 177.570 176.600 -0.126 0.000 1.046 67 E CA 0.291 56.521 56.400 -0.283 0.000 0.870 67 E CB 0.330 29.863 29.700 -0.279 0.000 0.818 67 E HN 0.727 nan 8.360 nan 0.000 0.527 68 G N 0.012 108.781 108.800 -0.052 0.000 3.651 68 G HA2 -0.007 3.928 3.960 -0.041 0.000 0.279 68 G HA3 -0.007 3.928 3.960 -0.041 0.000 0.279 68 G C -0.293 174.504 174.900 -0.171 0.000 1.024 68 G CA -0.443 44.609 45.100 -0.080 0.000 0.813 68 G HN 0.078 nan 8.290 nan 0.000 0.518 69 Y N 2.569 122.708 120.300 -0.269 0.000 2.377 69 Y HA 0.451 4.975 4.550 -0.043 0.000 0.330 69 Y C -0.187 175.429 175.900 -0.474 0.000 1.108 69 Y CA -0.237 57.722 58.100 -0.235 0.000 1.308 69 Y CB 0.344 38.751 38.460 -0.089 0.000 1.216 69 Y HN 0.187 nan 8.280 nan 0.000 0.518 70 H N 4.350 123.200 119.070 -0.368 0.000 2.865 70 H HA 0.557 5.088 4.556 -0.041 0.000 0.362 70 H C -1.378 173.701 175.328 -0.416 0.000 1.114 70 H CA -0.754 55.131 56.048 -0.273 0.000 1.208 70 H CB 1.732 31.415 29.762 -0.132 0.000 1.727 70 H HN 0.542 nan 8.280 nan 0.000 0.534 71 V N 2.362 122.178 119.914 -0.163 0.000 2.686 71 V HA 0.295 4.390 4.120 -0.041 0.000 0.306 71 V C -0.362 175.686 176.094 -0.077 0.000 1.065 71 V CA -0.683 61.525 62.300 -0.152 0.000 0.894 71 V CB 2.180 33.884 31.823 -0.197 0.000 1.004 71 V HN 0.786 nan 8.190 nan 0.000 0.424 72 E N 3.928 124.099 120.200 -0.047 0.000 2.415 72 E HA 0.423 4.748 4.350 -0.041 0.000 0.263 72 E C 1.129 177.714 176.600 -0.026 0.000 0.995 72 E CA 1.059 57.439 56.400 -0.033 0.000 0.915 72 E CB 0.818 30.504 29.700 -0.022 0.000 0.951 72 E HN 1.525 nan 8.360 nan 0.000 0.449 73 G N 2.338 111.120 108.800 -0.029 0.000 2.153 73 G HA2 -0.293 3.642 3.960 -0.041 0.000 0.252 73 G HA3 -0.293 3.642 3.960 -0.041 0.000 0.252 73 G C -0.107 174.769 174.900 -0.040 0.000 0.994 73 G CA 0.002 45.088 45.100 -0.024 0.000 0.698 73 G HN 0.553 nan 8.290 nan 0.000 0.521 74 C N -0.397 118.864 119.300 -0.065 0.000 2.797 74 C HA 0.701 5.136 4.460 -0.041 0.000 0.306 74 C C 0.198 175.145 174.990 -0.071 0.000 1.207 74 C CA -1.008 57.947 59.018 -0.104 0.000 1.507 74 C CB 1.971 29.573 27.740 -0.230 0.000 2.028 74 C HN 0.546 nan 8.230 nan 0.000 0.475 75 E N 0.544 120.705 120.200 -0.065 0.000 2.222 75 E HA 0.623 4.948 4.350 -0.041 0.000 0.272 75 E C -1.191 175.374 176.600 -0.058 0.000 0.982 75 E CA -0.418 55.960 56.400 -0.037 0.000 0.842 75 E CB 1.587 31.274 29.700 -0.023 0.000 1.144 75 E HN 0.412 nan 8.360 nan 0.000 0.397 76 V N 1.905 121.790 119.914 -0.049 0.000 2.448 76 V HA 0.640 4.735 4.120 -0.041 0.000 0.295 76 V C -0.280 175.650 176.094 -0.273 0.000 1.025 76 V CA -0.597 61.622 62.300 -0.135 0.000 0.859 76 V CB 1.305 33.085 31.823 -0.071 0.000 0.988 76 V HN 0.776 nan 8.190 nan 0.000 0.431 77 A N 2.632 125.251 122.820 -0.335 0.000 2.350 77 A HA 0.825 5.120 4.320 -0.041 0.000 0.318 77 A C -0.175 177.083 177.584 -0.542 0.000 1.132 77 A CA -0.416 51.418 52.037 -0.338 0.000 0.811 77 A CB 0.948 19.879 19.000 -0.115 0.000 1.313 77 A HN 1.005 nan 8.150 nan 0.000 0.454 78 H N -0.436 118.618 119.070 -0.027 0.000 3.233 78 H HA 0.355 4.886 4.556 -0.042 0.000 0.263 78 H C 0.108 175.397 175.328 -0.065 0.000 1.168 78 H CA 0.668 56.688 56.048 -0.046 0.000 1.159 78 H CB 0.706 30.444 29.762 -0.040 0.000 1.593 78 H HN 0.722 nan 8.280 nan 0.000 0.580 79 S N -1.445 114.247 115.700 -0.014 0.000 2.611 79 S HA 0.197 4.642 4.470 -0.041 0.000 0.268 79 S C 0.631 175.100 174.600 -0.217 0.000 1.156 79 S CA -0.590 57.549 58.200 -0.101 0.000 0.817 79 S CB 1.157 64.310 63.200 -0.078 0.000 1.122 79 S HN -0.131 nan 8.310 nan 0.000 0.466 80 V N 1.646 121.306 119.914 -0.423 0.000 2.282 80 V HA -0.161 3.934 4.120 -0.041 0.000 0.249 80 V C 2.639 178.273 176.094 -0.766 0.000 1.057 80 V CA 2.350 64.158 62.300 -0.820 0.000 1.032 80 V CB -0.937 30.254 31.823 -1.054 0.000 0.645 80 V HN 0.884 nan 8.190 nan 0.000 0.447 81 E N -0.186 119.752 120.200 -0.438 0.000 2.072 81 E HA -0.253 4.072 4.350 -0.041 0.000 0.191 81 E C 2.204 178.761 176.600 -0.073 0.000 0.985 81 E CA 1.367 57.639 56.400 -0.214 0.000 0.801 81 E CB -0.232 29.421 29.700 -0.079 0.000 0.750 81 E HN 0.767 nan 8.360 nan 0.000 0.452 82 E N 0.837 120.999 120.200 -0.063 0.000 2.118 82 E HA -0.150 4.175 4.350 -0.041 0.000 0.195 82 E C 2.127 178.743 176.600 0.027 0.000 0.992 82 E CA 1.120 57.523 56.400 0.005 0.000 0.804 82 E CB 0.193 29.906 29.700 0.021 0.000 0.741 82 E HN -0.009 nan 8.360 nan 0.000 0.458 83 V N 0.622 120.533 119.914 -0.005 0.000 2.295 83 V HA -0.250 3.845 4.120 -0.041 0.000 0.246 83 V C 2.110 178.336 176.094 0.220 0.000 1.049 83 V CA 1.896 64.245 62.300 0.081 0.000 1.024 83 V CB -0.710 31.199 31.823 0.144 0.000 0.648 83 V HN 0.373 nan 8.190 nan 0.000 0.447 84 F N 0.198 120.176 119.950 0.046 0.000 2.161 84 F HA -0.247 4.255 4.527 -0.040 0.000 0.300 84 F C 2.640 178.468 175.800 0.046 0.000 1.089 84 F CA 1.410 59.430 58.000 0.033 0.000 1.282 84 F CB -0.144 38.852 39.000 -0.007 0.000 1.010 84 F HN 0.239 nan 8.300 nan 0.000 0.485 85 E N 1.368 121.703 120.200 0.226 0.000 2.031 85 E HA -0.199 4.126 4.350 -0.041 0.000 0.193 85 E C 2.053 178.722 176.600 0.115 0.000 0.994 85 E CA 1.314 57.798 56.400 0.139 0.000 0.800 85 E CB -0.564 29.193 29.700 0.096 0.000 0.752 85 E HN 0.360 nan 8.360 nan 0.000 0.447 86 L N -0.517 120.769 121.223 0.105 0.000 2.127 86 L HA -0.181 4.134 4.340 -0.041 0.000 0.211 86 L C 1.657 178.582 176.870 0.091 0.000 1.089 86 L CA 0.909 55.798 54.840 0.082 0.000 0.757 86 L CB -0.112 41.985 42.059 0.063 0.000 0.899 86 L HN 0.314 nan 8.230 nan 0.000 0.434 87 C N -1.370 118.007 119.300 0.128 0.000 2.778 87 C HA 0.081 4.516 4.460 -0.041 0.000 0.294 87 C C 2.244 177.300 174.990 0.110 0.000 1.331 87 C CA -0.859 58.231 59.018 0.121 0.000 1.741 87 C CB -0.564 27.265 27.740 0.148 0.000 2.106 87 C HN 0.373 nan 8.230 nan 0.000 0.603 88 K N 1.928 122.393 120.400 0.108 0.000 2.097 88 K HA -0.210 4.085 4.320 -0.041 0.000 0.214 88 K C 1.213 177.862 176.600 0.081 0.000 1.052 88 K CA 1.649 57.993 56.287 0.094 0.000 0.932 88 K CB 0.036 32.587 32.500 0.085 0.000 0.716 88 K HN 0.492 nan 8.250 nan 0.000 0.455 89 N N 0.579 119.321 118.700 0.069 0.000 2.230 89 N HA 0.004 4.719 4.740 -0.041 0.000 0.202 89 N C -0.486 175.061 175.510 0.061 0.000 1.119 89 N CA 0.290 53.375 53.050 0.058 0.000 0.851 89 N CB 0.473 38.986 38.487 0.044 0.000 0.990 89 N HN 0.191 nan 8.380 nan 0.000 0.497 90 E N 0.788 121.032 120.200 0.073 0.000 2.373 90 E HA -0.012 4.313 4.350 -0.041 0.000 0.263 90 E C 0.858 177.513 176.600 0.092 0.000 1.073 90 E CA 0.010 56.462 56.400 0.086 0.000 0.894 90 E CB 1.556 31.316 29.700 0.100 0.000 1.008 90 E HN 0.134 nan 8.360 nan 0.000 0.420 91 E N 1.771 122.042 120.200 0.118 0.000 2.016 91 E HA -0.114 4.211 4.350 -0.041 0.000 0.190 91 E C 0.029 176.680 176.600 0.084 0.000 0.985 91 E CA 1.209 57.679 56.400 0.116 0.000 0.802 91 E CB 0.369 30.174 29.700 0.175 0.000 0.762 91 E HN 0.487 nan 8.360 nan 0.000 0.448 92 E N -0.311 119.946 120.200 0.096 0.000 2.304 92 E HA 0.347 4.672 4.350 -0.041 0.000 0.277 92 E C -1.168 175.388 176.600 -0.073 0.000 0.898 92 E CA -0.612 55.737 56.400 -0.085 0.000 0.764 92 E CB 1.121 30.639 29.700 -0.304 0.000 1.216 92 E HN 0.269 nan 8.360 nan 0.000 0.419 93 I N 0.016 120.511 120.570 -0.125 0.000 2.648 93 I HA 0.595 4.740 4.170 -0.041 0.000 0.304 93 I C -1.213 174.771 176.117 -0.223 0.000 1.009 93 I CA -0.949 60.321 61.300 -0.050 0.000 1.114 93 I CB 1.280 39.305 38.000 0.041 0.000 1.293 93 I HN 0.336 nan 8.210 nan 0.000 0.449 94 F N 5.574 125.555 119.950 0.053 0.000 2.375 94 F HA 0.468 4.970 4.527 -0.043 0.000 0.361 94 F C 0.058 175.919 175.800 0.101 0.000 1.117 94 F CA -0.804 57.258 58.000 0.103 0.000 1.037 94 F CB 1.296 40.331 39.000 0.059 0.000 1.192 94 F HN 0.232 nan 8.300 nan 0.000 0.452 95 I N 4.453 125.171 120.570 0.247 0.000 2.505 95 I HA -0.084 4.061 4.170 -0.041 0.000 0.287 95 I C 0.475 176.749 176.117 0.261 0.000 1.104 95 I CA 0.382 61.714 61.300 0.054 0.000 1.387 95 I CB -0.210 37.711 38.000 -0.133 0.000 1.404 95 I HN 0.615 nan 8.210 nan 0.000 0.528 96 F N 4.561 124.466 119.950 -0.076 0.000 2.682 96 F HA 0.460 4.964 4.527 -0.039 0.000 0.308 96 F C 1.101 176.763 175.800 -0.229 0.000 1.093 96 F CA 0.375 58.369 58.000 -0.010 0.000 1.244 96 F CB 0.460 39.457 39.000 -0.004 0.000 1.052 96 F HN 0.696 nan 8.300 nan 0.000 0.573 97 G N 0.043 108.368 108.800 -0.792 0.000 2.592 97 G HA2 0.183 4.118 3.960 -0.041 0.000 0.684 97 G HA3 0.183 4.118 3.960 -0.041 0.000 0.684 97 G C 0.221 174.772 174.900 -0.581 0.000 1.291 97 G CA -0.653 43.663 45.100 -1.308 0.000 0.891 97 G HN 0.582 nan 8.290 nan 0.000 0.544 98 G N -1.152 107.391 108.800 -0.428 0.000 2.829 98 G HA2 0.694 4.629 3.960 -0.041 0.000 0.173 98 G HA3 0.694 4.629 3.960 -0.041 0.000 0.173 98 G C 1.723 176.423 174.900 -0.333 0.000 1.476 98 G CA 1.557 46.420 45.100 -0.394 0.000 1.072 98 G HN 2.006 nan 8.290 nan 0.000 0.577 99 A N -0.879 121.963 122.820 0.036 0.000 1.883 99 A HA -0.106 4.189 4.320 -0.041 0.000 0.217 99 A C 2.329 179.991 177.584 0.129 0.000 1.186 99 A CA 2.233 54.403 52.037 0.222 0.000 0.624 99 A CB -0.808 18.319 19.000 0.211 0.000 0.822 99 A HN 0.622 nan 8.150 nan 0.000 0.444 100 Q N -1.230 118.596 119.800 0.044 0.000 2.096 100 Q HA -0.179 4.136 4.340 -0.041 0.000 0.204 100 Q C 1.964 177.994 176.000 0.048 0.000 0.982 100 Q CA 1.523 57.350 55.803 0.040 0.000 0.850 100 Q CB -0.316 28.428 28.738 0.009 0.000 0.901 100 Q HN 0.616 nan 8.270 nan 0.000 0.422 101 I N -0.397 120.162 120.570 -0.018 0.000 2.439 101 I HA -0.191 3.954 4.170 -0.041 0.000 0.251 101 I C 1.607 177.796 176.117 0.119 0.000 1.139 101 I CA 1.044 62.363 61.300 0.032 0.000 1.438 101 I CB -0.204 37.746 38.000 -0.083 0.000 1.085 101 I HN 0.079 nan 8.210 nan 0.000 0.427 102 F N 0.791 120.783 119.950 0.070 0.000 2.134 102 F HA -0.205 4.295 4.527 -0.044 0.000 0.299 102 F C 2.371 178.315 175.800 0.241 0.000 1.097 102 F CA 1.214 59.227 58.000 0.022 0.000 1.264 102 F CB -1.090 37.946 39.000 0.060 0.000 1.001 102 F HN 0.122 nan 8.300 nan 0.000 0.479 103 D N 0.234 120.830 120.400 0.327 0.000 2.104 103 D HA -0.189 4.426 4.640 -0.041 0.000 0.194 103 D C 2.652 179.085 176.300 0.223 0.000 0.994 103 D CA 0.977 55.107 54.000 0.217 0.000 0.830 103 D CB -0.725 40.148 40.800 0.123 0.000 0.959 103 D HN 0.196 nan 8.370 nan 0.000 0.452 104 L N -0.502 120.839 121.223 0.196 0.000 2.013 104 L HA -0.217 4.098 4.340 -0.041 0.000 0.212 104 L C 2.071 179.000 176.870 0.098 0.000 1.073 104 L CA 1.380 56.264 54.840 0.072 0.000 0.753 104 L CB -0.243 41.800 42.059 -0.026 0.000 0.890 104 L HN 0.027 nan 8.230 nan 0.000 0.432 105 F N -1.826 118.349 119.950 0.375 0.000 2.765 105 F HA -0.034 4.467 4.527 -0.044 0.000 0.302 105 F C 1.816 177.997 175.800 0.636 0.000 1.111 105 F CA -0.248 58.095 58.000 0.572 0.000 1.359 105 F CB 0.056 39.406 39.000 0.583 0.000 1.097 105 F HN -0.026 nan 8.300 nan 0.000 0.577 106 L N 2.050 123.659 121.223 0.644 0.000 2.051 106 L HA -0.141 4.174 4.340 -0.041 0.000 0.214 106 L C -0.738 176.189 176.870 0.096 0.000 1.076 106 L CA 2.265 57.304 54.840 0.331 0.000 0.758 106 L CB -1.696 40.494 42.059 0.219 0.000 0.890 106 L HN -0.074 nan 8.230 nan 0.000 0.433 107 P HA -0.123 nan 4.420 nan 0.000 0.228 107 P C 0.265 177.355 177.300 -0.351 0.000 1.151 107 P CA 1.402 64.326 63.100 -0.293 0.000 0.770 107 P CB -0.106 31.258 31.700 -0.561 0.000 0.786 108 Y N -2.460 117.969 120.300 0.214 0.000 2.481 108 Y HA 0.137 4.661 4.550 -0.043 0.000 0.247 108 Y C 0.881 176.910 175.900 0.216 0.000 1.151 108 Y CA -0.575 57.682 58.100 0.262 0.000 1.238 108 Y CB -0.272 38.400 38.460 0.353 0.000 1.179 108 Y HN -0.333 nan 8.280 nan 0.000 0.524 109 V N 2.102 122.145 119.914 0.215 0.000 2.585 109 V HA -0.024 4.071 4.120 -0.041 0.000 0.296 109 V C 0.406 176.618 176.094 0.196 0.000 1.035 109 V CA 0.159 62.519 62.300 0.099 0.000 1.084 109 V CB 0.799 32.441 31.823 -0.300 0.000 0.953 109 V HN 0.339 nan 8.190 nan 0.000 0.483 110 D N 2.591 123.093 120.400 0.170 0.000 2.422 110 D HA 0.139 4.754 4.640 -0.041 0.000 0.218 110 D C 0.596 176.912 176.300 0.028 0.000 1.047 110 D CA 0.411 54.417 54.000 0.011 0.000 0.885 110 D CB 1.116 41.935 40.800 0.032 0.000 1.035 110 D HN 0.570 nan 8.370 nan 0.000 0.502 111 K N 0.567 121.138 120.400 0.285 0.000 2.501 111 K HA 0.417 4.712 4.320 -0.041 0.000 0.252 111 K C -2.053 174.810 176.600 0.439 0.000 0.934 111 K CA -0.739 55.760 56.287 0.353 0.000 0.797 111 K CB 2.297 34.902 32.500 0.175 0.000 1.270 111 K HN -0.128 nan 8.250 nan 0.000 0.431 112 L N 4.535 126.007 121.223 0.415 0.000 2.372 112 L HA 0.448 4.763 4.340 -0.041 0.000 0.273 112 L C -1.931 175.102 176.870 0.271 0.000 0.989 112 L CA -0.264 54.786 54.840 0.350 0.000 0.841 112 L CB 0.843 42.985 42.059 0.138 0.000 1.225 112 L HN 0.539 nan 8.230 nan 0.000 0.414 113 Y N 6.344 126.891 120.300 0.411 0.000 2.518 113 Y HA 0.506 5.030 4.550 -0.042 0.000 0.344 113 Y C 0.036 176.145 175.900 0.347 0.000 0.982 113 Y CA -0.351 58.002 58.100 0.420 0.000 1.234 113 Y CB 0.829 39.566 38.460 0.461 0.000 1.114 113 Y HN 0.541 nan 8.280 nan 0.000 0.515 114 I N 2.861 123.688 120.570 0.429 0.000 2.410 114 I HA 0.403 4.548 4.170 -0.041 0.000 0.286 114 I C -0.602 175.710 176.117 0.325 0.000 1.009 114 I CA -0.220 61.235 61.300 0.258 0.000 1.111 114 I CB 1.051 39.117 38.000 0.110 0.000 1.262 114 I HN 0.397 nan 8.210 nan 0.000 0.443 115 T N 7.195 121.906 114.554 0.261 0.000 2.771 115 T HA 0.321 4.646 4.350 -0.041 0.000 0.291 115 T C -0.361 174.419 174.700 0.134 0.000 0.954 115 T CA -0.477 61.763 62.100 0.232 0.000 1.045 115 T CB 0.502 69.495 68.868 0.209 0.000 0.917 115 T HN 0.450 nan 8.240 nan 0.000 0.484 116 K N 3.674 124.205 120.400 0.219 0.000 2.293 116 K HA 0.467 4.762 4.320 -0.041 0.000 0.267 116 K C -0.535 176.217 176.600 0.252 0.000 1.010 116 K CA -0.464 55.942 56.287 0.198 0.000 0.875 116 K CB 1.386 34.031 32.500 0.242 0.000 1.106 116 K HN 0.527 nan 8.250 nan 0.000 0.450 117 I N 3.016 123.639 120.570 0.088 0.000 2.336 117 I HA 0.133 4.278 4.170 -0.041 0.000 0.292 117 I C 0.426 176.706 176.117 0.271 0.000 0.991 117 I CA -0.612 60.733 61.300 0.075 0.000 1.227 117 I CB 0.879 38.653 38.000 -0.377 0.000 1.366 117 I HN 0.517 nan 8.210 nan 0.000 0.466 118 H N 6.196 125.329 119.070 0.104 0.000 2.680 118 H HA 0.256 4.786 4.556 -0.043 0.000 0.224 118 H C -0.531 174.868 175.328 0.118 0.000 1.866 118 H CA -0.139 55.973 56.048 0.105 0.000 1.302 118 H CB -0.132 29.711 29.762 0.135 0.000 1.709 118 H HN 0.483 nan 8.280 nan 0.000 0.537 119 H N 0.696 119.772 119.070 0.009 0.000 3.094 119 H HA 0.323 4.852 4.556 -0.045 0.000 0.346 119 H C -1.613 173.572 175.328 -0.238 0.000 1.238 119 H CA -0.654 55.276 56.048 -0.197 0.000 1.209 119 H CB 1.956 31.432 29.762 -0.476 0.000 1.911 119 H HN 0.444 nan 8.280 nan 0.000 0.540 120 A N 5.031 127.421 122.820 -0.715 0.000 2.444 120 A HA 0.466 4.761 4.320 -0.041 0.000 0.332 120 A C -1.041 176.329 177.584 -0.356 0.000 1.430 120 A CA -0.444 51.383 52.037 -0.351 0.000 0.975 120 A CB -0.705 18.151 19.000 -0.241 0.000 1.147 120 A HN 0.353 nan 8.150 nan 0.000 0.524 121 F N 0.611 120.602 119.950 0.070 0.000 2.375 121 F HA 0.375 4.879 4.527 -0.038 0.000 0.333 121 F C 0.986 176.833 175.800 0.079 0.000 1.104 121 F CA -0.174 57.919 58.000 0.155 0.000 1.149 121 F CB 0.975 40.114 39.000 0.231 0.000 1.190 121 F HN 0.550 nan 8.300 nan 0.000 0.533 122 E N 0.977 121.336 120.200 0.266 0.000 2.344 122 E HA 0.490 4.815 4.350 -0.041 0.000 0.270 122 E C -0.001 176.667 176.600 0.113 0.000 1.021 122 E CA 0.186 56.680 56.400 0.155 0.000 0.887 122 E CB 0.661 30.435 29.700 0.123 0.000 0.997 122 E HN 0.732 nan 8.360 nan 0.000 0.429 123 G N 2.408 111.228 108.800 0.032 0.000 2.623 123 G HA2 0.376 4.311 3.960 -0.041 0.000 0.290 123 G HA3 0.376 4.311 3.960 -0.041 0.000 0.290 123 G C -0.892 173.920 174.900 -0.147 0.000 1.437 123 G CA -0.335 44.699 45.100 -0.110 0.000 0.798 123 G HN 0.538 nan 8.290 nan 0.000 0.488 124 D N -2.034 118.239 120.400 -0.212 0.000 2.510 124 D HA 0.210 4.825 4.640 -0.041 0.000 0.234 124 D C 0.443 176.688 176.300 -0.090 0.000 1.178 124 D CA 0.156 54.118 54.000 -0.062 0.000 0.816 124 D CB 0.922 41.724 40.800 0.004 0.000 1.143 124 D HN 0.359 nan 8.370 nan 0.000 0.526 125 T N 0.309 114.655 114.554 -0.347 0.000 2.848 125 T HA 0.599 4.924 4.350 -0.041 0.000 0.285 125 T C -1.112 173.377 174.700 -0.351 0.000 0.995 125 T CA -0.470 61.529 62.100 -0.168 0.000 0.970 125 T CB 1.243 70.063 68.868 -0.080 0.000 0.976 125 T HN -0.083 nan 8.240 nan 0.000 0.441 126 F N 1.329 121.348 119.950 0.115 0.000 2.577 126 F HA 0.633 5.142 4.527 -0.030 0.000 0.318 126 F C -0.296 175.638 175.800 0.224 0.000 1.065 126 F CA -1.574 56.517 58.000 0.153 0.000 0.929 126 F CB 1.216 40.278 39.000 0.103 0.000 1.237 126 F HN 0.486 nan 8.300 nan 0.000 0.468 127 F N 5.564 125.665 119.950 0.253 0.000 2.427 127 F HA 0.467 4.966 4.527 -0.047 0.000 0.352 127 F C -2.117 173.762 175.800 0.132 0.000 1.100 127 F CA -3.013 55.068 58.000 0.136 0.000 1.191 127 F CB 0.428 39.429 39.000 0.001 0.000 1.128 127 F HN 0.157 nan 8.300 nan 0.000 0.533 128 P HA 0.002 nan 4.420 nan 0.000 0.269 128 P C -0.693 176.359 177.300 -0.414 0.000 1.209 128 P CA -0.113 62.788 63.100 -0.331 0.000 0.776 128 P CB 0.557 32.102 31.700 -0.260 0.000 0.876 129 E N 1.800 121.875 120.200 -0.207 0.000 2.437 129 E HA 0.114 4.439 4.350 -0.041 0.000 0.263 129 E C 0.093 176.569 176.600 -0.206 0.000 1.030 129 E CA 0.658 56.959 56.400 -0.166 0.000 0.934 129 E CB 0.221 29.855 29.700 -0.110 0.000 0.943 129 E HN 0.463 nan 8.360 nan 0.000 0.444 130 M N 1.608 121.092 119.600 -0.193 0.000 2.326 130 M HA 0.135 4.590 4.480 -0.041 0.000 0.292 130 M C -0.611 175.575 176.300 -0.190 0.000 1.081 130 M CA -0.881 54.286 55.300 -0.222 0.000 0.919 130 M CB 2.192 34.595 32.600 -0.328 0.000 1.634 130 M HN 0.187 nan 8.290 nan 0.000 0.451 131 D N 3.585 123.909 120.400 -0.127 0.000 2.338 131 D HA 0.170 4.785 4.640 -0.041 0.000 0.255 131 D C 0.359 176.626 176.300 -0.055 0.000 1.237 131 D CA 0.047 54.009 54.000 -0.064 0.000 0.883 131 D CB 0.913 41.712 40.800 -0.002 0.000 1.087 131 D HN 0.489 nan 8.370 nan 0.000 0.485 132 M N 2.036 121.583 119.600 -0.089 0.000 2.561 132 M HA 0.021 4.476 4.480 -0.041 0.000 0.238 132 M C 0.441 176.873 176.300 0.220 0.000 1.131 132 M CA 0.166 55.429 55.300 -0.062 0.000 1.046 132 M CB -0.920 31.550 32.600 -0.217 0.000 1.532 132 M HN 0.166 nan 8.290 nan 0.000 0.497 133 T N 3.114 117.764 114.554 0.161 0.000 2.934 133 T HA 0.060 4.386 4.350 -0.041 0.000 0.306 133 T C 0.885 175.701 174.700 0.193 0.000 1.042 133 T CA 0.125 62.310 62.100 0.142 0.000 1.145 133 T CB 0.125 69.038 68.868 0.075 0.000 0.982 133 T HN 0.418 nan 8.240 nan 0.000 0.544 134 N N -0.935 117.829 118.700 0.107 0.000 2.925 134 N HA -0.144 4.571 4.740 -0.041 0.000 0.244 134 N C -1.107 174.344 175.510 -0.100 0.000 1.000 134 N CA 0.858 53.903 53.050 -0.009 0.000 0.895 134 N CB -1.723 36.714 38.487 -0.084 0.000 1.119 134 N HN 0.753 nan 8.380 nan 0.000 0.569 135 W N 1.382 122.693 121.300 0.019 0.000 2.632 135 W HA 0.548 5.184 4.660 -0.039 0.000 0.328 135 W C 0.530 177.117 176.519 0.114 0.000 1.044 135 W CA -0.571 56.807 57.345 0.056 0.000 1.225 135 W CB 1.354 30.821 29.460 0.011 0.000 1.396 135 W HN -0.153 nan 8.180 nan 0.000 0.499 136 K N 2.772 123.390 120.400 0.363 0.000 2.376 136 K HA 0.217 4.512 4.320 -0.041 0.000 0.257 136 K C -0.568 176.229 176.600 0.328 0.000 0.939 136 K CA -0.625 55.828 56.287 0.277 0.000 0.809 136 K CB 1.520 34.103 32.500 0.138 0.000 1.121 136 K HN 0.588 nan 8.250 nan 0.000 0.425 137 E N 3.408 123.768 120.200 0.267 0.000 2.265 137 E HA 0.015 4.340 4.350 -0.041 0.000 0.272 137 E C 0.643 177.250 176.600 0.011 0.000 1.067 137 E CA -0.186 56.206 56.400 -0.012 0.000 0.900 137 E CB 0.678 30.332 29.700 -0.077 0.000 1.017 137 E HN 0.506 nan 8.360 nan 0.000 0.431 138 V N 2.950 122.868 119.914 0.007 0.000 3.661 138 V HA 0.375 4.470 4.120 -0.041 0.000 0.271 138 V C -0.068 176.129 176.094 0.172 0.000 1.315 138 V CA -0.167 62.179 62.300 0.078 0.000 1.072 138 V CB -0.227 31.644 31.823 0.079 0.000 0.830 138 V HN 0.484 nan 8.190 nan 0.000 0.443 139 F N -0.302 119.601 119.950 -0.078 0.000 2.650 139 F HA 0.765 5.266 4.527 -0.043 0.000 0.310 139 F C -1.497 174.251 175.800 -0.086 0.000 1.112 139 F CA -0.878 57.096 58.000 -0.044 0.000 0.986 139 F CB 2.059 41.065 39.000 0.010 0.000 1.285 139 F HN -0.130 nan 8.300 nan 0.000 0.440 140 V N 5.475 124.870 119.914 -0.865 0.000 2.817 140 V HA 0.724 4.819 4.120 -0.041 0.000 0.303 140 V C -1.966 173.628 176.094 -0.833 0.000 1.151 140 V CA 0.028 61.873 62.300 -0.758 0.000 0.929 140 V CB 2.027 33.565 31.823 -0.476 0.000 1.030 140 V HN 0.957 nan 8.190 nan 0.000 0.427 141 E N 4.605 124.467 120.200 -0.564 0.000 2.375 141 E HA 0.437 4.762 4.350 -0.041 0.000 0.280 141 E C -1.552 174.896 176.600 -0.253 0.000 0.972 141 E CA -1.050 55.166 56.400 -0.306 0.000 0.782 141 E CB 2.024 31.579 29.700 -0.240 0.000 1.229 141 E HN 0.619 nan 8.360 nan 0.000 0.439 142 K N 1.590 121.772 120.400 -0.364 0.000 2.401 142 K HA 0.253 4.548 4.320 -0.041 0.000 0.278 142 K C 0.250 176.377 176.600 -0.788 0.000 1.018 142 K CA 0.320 56.062 56.287 -0.909 0.000 0.981 142 K CB 0.555 32.600 32.500 -0.758 0.000 0.933 142 K HN 0.644 nan 8.250 nan 0.000 0.477 143 G N 3.101 111.129 108.800 -1.286 0.000 2.606 143 G HA2 0.131 4.066 3.960 -0.041 0.000 0.252 143 G HA3 0.131 4.066 3.960 -0.041 0.000 0.252 143 G C -0.509 173.833 174.900 -0.930 0.000 1.206 143 G CA -0.768 43.498 45.100 -1.390 0.000 0.861 143 G HN 0.648 nan 8.290 nan 0.000 0.561 144 L N 0.918 121.882 121.223 -0.432 0.000 2.433 144 L HA 0.241 4.556 4.340 -0.041 0.000 0.275 144 L C -0.108 176.708 176.870 -0.089 0.000 1.128 144 L CA 0.099 54.838 54.840 -0.168 0.000 0.875 144 L CB 0.417 42.488 42.059 0.021 0.000 1.171 144 L HN 0.357 nan 8.230 nan 0.000 0.463 145 T N 4.150 118.625 114.554 -0.131 0.000 2.756 145 T HA 0.458 4.783 4.350 -0.041 0.000 0.290 145 T C -0.606 174.072 174.700 -0.036 0.000 0.985 145 T CA -0.618 61.458 62.100 -0.040 0.000 0.955 145 T CB 1.206 70.020 68.868 -0.090 0.000 0.930 145 T HN 0.748 nan 8.240 nan 0.000 0.451 146 D N 1.177 121.570 120.400 -0.010 0.000 2.825 146 D HA 0.167 4.782 4.640 -0.041 0.000 0.327 146 D C 1.061 177.345 176.300 -0.027 0.000 1.277 146 D CA -0.727 53.261 54.000 -0.019 0.000 0.950 146 D CB 0.298 41.094 40.800 -0.007 0.000 1.438 146 D HN 0.323 nan 8.370 nan 0.000 0.526 147 E N 0.049 120.234 120.200 -0.025 0.000 2.265 147 E HA -0.162 4.163 4.350 -0.041 0.000 0.196 147 E C 0.650 177.233 176.600 -0.029 0.000 0.996 147 E CA 0.958 57.339 56.400 -0.032 0.000 0.832 147 E CB -0.196 29.489 29.700 -0.024 0.000 0.756 147 E HN 0.303 nan 8.360 nan 0.000 0.491 148 K N 0.679 121.073 120.400 -0.009 0.000 2.393 148 K HA 0.170 4.465 4.320 -0.041 0.000 0.193 148 K C 0.140 176.747 176.600 0.012 0.000 1.026 148 K CA 0.049 56.338 56.287 0.004 0.000 1.064 148 K CB 0.399 32.911 32.500 0.020 0.000 0.833 148 K HN 0.121 nan 8.250 nan 0.000 0.521 149 N N 1.755 120.458 118.700 0.006 0.000 2.727 149 N HA 0.126 4.841 4.740 -0.041 0.000 0.252 149 N C -2.481 173.006 175.510 -0.039 0.000 1.283 149 N CA -0.942 52.126 53.050 0.030 0.000 0.782 149 N CB 1.929 40.493 38.487 0.130 0.000 1.199 149 N HN -0.109 nan 8.380 nan 0.000 0.520 150 P HA 0.060 nan 4.420 nan 0.000 0.249 150 P C -0.695 176.250 177.300 -0.592 0.000 1.241 150 P CA 0.485 63.331 63.100 -0.423 0.000 0.781 150 P CB -0.052 31.316 31.700 -0.554 0.000 1.088 151 Y N -1.342 118.966 120.300 0.013 0.000 2.598 151 Y HA 0.456 4.982 4.550 -0.040 0.000 0.340 151 Y C 0.991 176.952 175.900 0.102 0.000 1.038 151 Y CA -1.002 57.109 58.100 0.019 0.000 1.100 151 Y CB 0.617 39.064 38.460 -0.022 0.000 1.281 151 Y HN -0.429 nan 8.280 nan 0.000 0.488 152 T N 2.752 117.435 114.554 0.216 0.000 2.806 152 T HA 0.483 4.808 4.350 -0.041 0.000 0.290 152 T C -1.260 173.435 174.700 -0.008 0.000 0.966 152 T CA -0.426 61.678 62.100 0.006 0.000 1.060 152 T CB -0.334 68.498 68.868 -0.060 0.000 0.927 152 T HN 0.561 nan 8.240 nan 0.000 0.485 153 Y N 0.483 120.511 120.300 -0.453 0.000 2.609 153 Y HA 0.707 5.235 4.550 -0.037 0.000 0.336 153 Y C -2.103 173.413 175.900 -0.640 0.000 1.129 153 Y CA -1.800 56.050 58.100 -0.417 0.000 1.040 153 Y CB 1.155 39.410 38.460 -0.343 0.000 1.310 153 Y HN 0.470 nan 8.280 nan 0.000 0.460 154 Y N 0.858 120.965 120.300 -0.322 0.000 2.477 154 Y HA 0.501 5.025 4.550 -0.043 0.000 0.347 154 Y C -1.228 174.462 175.900 -0.350 0.000 0.981 154 Y CA -1.445 56.393 58.100 -0.436 0.000 1.033 154 Y CB 1.869 40.173 38.460 -0.260 0.000 1.245 154 Y HN 0.617 nan 8.280 nan 0.000 0.455 155 Y N 3.124 123.343 120.300 -0.136 0.000 2.365 155 Y HA 0.342 4.866 4.550 -0.043 0.000 0.340 155 Y C 0.257 176.065 175.900 -0.153 0.000 1.016 155 Y CA -0.227 57.813 58.100 -0.099 0.000 1.196 155 Y CB 0.508 38.823 38.460 -0.242 0.000 1.167 155 Y HN 0.470 nan 8.280 nan 0.000 0.509 156 H N 2.201 121.415 119.070 0.240 0.000 2.572 156 H HA 0.602 5.133 4.556 -0.042 0.000 0.359 156 H C -1.141 174.248 175.328 0.102 0.000 1.134 156 H CA -0.898 55.189 56.048 0.065 0.000 1.187 156 H CB 2.383 32.155 29.762 0.018 0.000 1.597 156 H HN 0.355 nan 8.280 nan 0.000 0.524 157 V N 3.630 123.565 119.914 0.034 0.000 2.588 157 V HA 0.274 4.370 4.120 -0.041 0.000 0.304 157 V C -1.124 174.846 176.094 -0.206 0.000 1.042 157 V CA -0.802 61.481 62.300 -0.028 0.000 0.877 157 V CB 1.359 33.178 31.823 -0.006 0.000 0.996 157 V HN 0.606 nan 8.190 nan 0.000 0.425 158 Y N 1.681 122.069 120.300 0.146 0.000 2.485 158 Y HA 0.663 5.188 4.550 -0.042 0.000 0.345 158 Y C 0.229 176.360 175.900 0.386 0.000 0.998 158 Y CA -0.779 57.495 58.100 0.290 0.000 1.059 158 Y CB 2.126 40.779 38.460 0.322 0.000 1.234 158 Y HN 0.560 nan 8.280 nan 0.000 0.461 159 E N 1.606 122.082 120.200 0.460 0.000 2.248 159 E HA 0.271 4.596 4.350 -0.041 0.000 0.267 159 E C -1.206 175.248 176.600 -0.242 0.000 0.877 159 E CA -1.244 55.229 56.400 0.122 0.000 0.759 159 E CB 2.306 32.024 29.700 0.031 0.000 1.182 159 E HN 0.350 nan 8.360 nan 0.000 0.418 160 K N 2.520 122.403 120.400 -0.861 0.000 2.322 160 K HA 0.037 4.332 4.320 -0.041 0.000 0.283 160 K C 0.642 176.942 176.600 -0.500 0.000 1.042 160 K CA -0.082 55.509 56.287 -1.160 0.000 0.958 160 K CB 0.748 32.441 32.500 -1.344 0.000 0.984 160 K HN 0.476 nan 8.250 nan 0.000 0.473 161 Q N 1.746 121.320 119.800 -0.376 0.000 2.036 161 Q HA -0.077 4.238 4.340 -0.041 0.000 0.195 161 Q C 0.593 176.488 176.000 -0.176 0.000 0.971 161 Q CA 1.386 57.071 55.803 -0.196 0.000 0.826 161 Q CB 0.023 28.691 28.738 -0.117 0.000 0.896 161 Q HN 0.644 nan 8.270 nan 0.000 0.449 162 Q N 0.000 119.689 119.800 -0.184 0.000 2.315 162 Q HA 0.000 4.315 4.340 -0.041 0.000 0.214 162 Q CA 0.000 55.721 55.803 -0.138 0.000 1.022 162 Q CB 0.000 28.686 28.738 -0.086 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481