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 2h0r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTLIVVDMQ NDFISPLGSL TVPKGEELIN PISDLMQDAD RDWHRIVVTR DATA SEQUENCE DWHPSRHISF AKNHKDKEPY STYTYHSPRP GDDSTQEGIL WPVHCVKNTW DATA SEQUENCE GSQLVDQIMD QVVTKHIKIV DKGFLTDREY YSAFHDIWNF HKTDMNKYLE DATA SEQUENCE KHHTDEVYIV GVALEYCVKA TAISAAELGY KTTVLLDYTR PISDDPEVIN DATA SEQUENCE KVKEELKAHN INVVDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.448 176.300 0.246 0.000 1.140 1 M CA 0.000 55.379 55.300 0.132 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 K N 1.097 121.673 120.400 0.293 0.000 2.156 2 K HA 0.772 5.092 4.320 -0.000 0.000 0.271 2 K C -0.553 176.328 176.600 0.467 0.000 0.995 2 K CA -0.100 56.432 56.287 0.409 0.000 0.890 2 K CB 1.516 34.238 32.500 0.371 0.000 1.073 2 K HN 0.600 nan 8.250 nan 0.000 0.454 3 T N 2.810 117.615 114.554 0.419 0.000 2.879 3 T HA 0.292 4.642 4.350 -0.000 0.000 0.290 3 T C -1.427 173.299 174.700 0.043 0.000 0.993 3 T CA -0.710 61.518 62.100 0.213 0.000 0.975 3 T CB 0.881 69.822 68.868 0.122 0.000 0.981 3 T HN 0.293 nan 8.240 nan 0.000 0.439 4 L N 5.047 126.048 121.223 -0.371 0.000 2.275 4 L HA 0.645 4.985 4.340 -0.000 0.000 0.288 4 L C -1.024 175.614 176.870 -0.386 0.000 1.046 4 L CA -0.252 54.170 54.840 -0.696 0.000 0.805 4 L CB 0.224 41.282 42.059 -1.669 0.000 1.193 4 L HN 0.621 nan 8.230 nan 0.000 0.426 5 I N 6.231 126.656 120.570 -0.242 0.000 2.355 5 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 5 I C -0.698 175.314 176.117 -0.175 0.000 0.999 5 I CA -0.858 60.330 61.300 -0.186 0.000 1.163 5 I CB 1.648 39.581 38.000 -0.113 0.000 1.316 5 I HN 0.279 nan 8.210 nan 0.000 0.454 6 V N 7.524 127.324 119.914 -0.190 0.000 2.364 6 V HA 0.230 4.350 4.120 -0.000 0.000 0.272 6 V C 0.202 176.222 176.094 -0.122 0.000 1.036 6 V CA -0.601 61.609 62.300 -0.151 0.000 0.880 6 V CB 1.516 33.243 31.823 -0.159 0.000 0.991 6 V HN 0.388 nan 8.190 nan 0.000 0.460 7 V N 4.636 124.493 119.914 -0.095 0.000 2.350 7 V HA 0.332 4.452 4.120 -0.000 0.000 0.276 7 V C 0.174 176.213 176.094 -0.092 0.000 1.028 7 V CA -0.449 61.795 62.300 -0.092 0.000 0.860 7 V CB 0.818 32.593 31.823 -0.080 0.000 0.990 7 V HN 1.006 nan 8.190 nan 0.000 0.453 8 D N 3.867 124.225 120.400 -0.071 0.000 2.689 8 D HA -0.167 4.473 4.640 -0.000 0.000 0.237 8 D C 0.383 176.713 176.300 0.049 0.000 1.148 8 D CA 0.677 54.675 54.000 -0.003 0.000 0.656 8 D CB -0.304 40.431 40.800 -0.107 0.000 1.050 8 D HN 0.362 nan 8.370 nan 0.000 0.426 9 M N 0.694 120.297 119.600 0.005 0.000 3.596 9 M HA 0.077 4.557 4.480 -0.000 0.000 0.212 9 M C 0.600 176.906 176.300 0.009 0.000 1.519 9 M CA 0.791 56.098 55.300 0.012 0.000 1.670 9 M CB -0.602 31.985 32.600 -0.023 0.000 1.113 9 M HN 0.078 nan 8.290 nan 0.000 0.565 10 Q N -0.232 119.611 119.800 0.071 0.000 2.297 10 Q HA 0.362 4.702 4.340 -0.000 0.000 0.269 10 Q C 0.867 176.755 176.000 -0.186 0.000 1.051 10 Q CA -0.872 54.896 55.803 -0.058 0.000 0.869 10 Q CB 1.517 30.234 28.738 -0.035 0.000 1.346 10 Q HN 0.306 nan 8.270 nan 0.000 0.457 11 N N 0.871 119.322 118.700 -0.416 0.000 2.061 11 N HA -0.176 4.564 4.740 -0.000 0.000 0.193 11 N C 0.643 175.844 175.510 -0.514 0.000 1.030 11 N CA 1.431 54.088 53.050 -0.655 0.000 0.856 11 N CB -0.007 37.580 38.487 -1.500 0.000 1.023 11 N HN 0.556 nan 8.380 nan 0.000 0.424 12 D N -0.548 119.526 120.400 -0.543 0.000 2.310 12 D HA -0.063 4.577 4.640 -0.000 0.000 0.212 12 D C 1.199 177.233 176.300 -0.443 0.000 0.965 12 D CA 0.596 54.324 54.000 -0.453 0.000 0.879 12 D CB -0.026 40.455 40.800 -0.531 0.000 0.921 12 D HN 0.283 nan 8.370 nan 0.000 0.510 13 F N -0.522 119.358 119.950 -0.117 0.000 2.622 13 F HA 0.138 4.665 4.527 -0.000 0.000 0.288 13 F C 2.091 177.853 175.800 -0.063 0.000 1.120 13 F CA -0.055 57.886 58.000 -0.098 0.000 1.423 13 F CB 0.215 39.143 39.000 -0.119 0.000 1.127 13 F HN -0.097 nan 8.300 nan 0.000 0.588 14 I N -1.491 119.125 120.570 0.077 0.000 3.039 14 I HA 0.048 4.218 4.170 -0.000 0.000 0.270 14 I C 1.129 177.273 176.117 0.046 0.000 1.150 14 I CA 0.478 61.810 61.300 0.053 0.000 1.448 14 I CB -0.971 37.047 38.000 0.028 0.000 1.197 14 I HN -0.080 nan 8.210 nan 0.000 0.450 15 S N 2.675 118.395 115.700 0.032 0.000 2.549 15 S HA 0.110 4.580 4.470 -0.000 0.000 0.283 15 S C -1.383 173.301 174.600 0.139 0.000 1.320 15 S CA -0.944 57.331 58.200 0.125 0.000 1.058 15 S CB 1.070 64.440 63.200 0.284 0.000 0.882 15 S HN -0.085 nan 8.310 nan 0.000 0.498 16 P HA -0.080 nan 4.420 nan 0.000 0.217 16 P C 0.984 178.357 177.300 0.121 0.000 1.148 16 P CA 1.138 64.298 63.100 0.100 0.000 0.828 16 P CB 0.053 31.797 31.700 0.073 0.000 0.783 17 L N -2.152 119.179 121.223 0.180 0.000 2.492 17 L HA 0.112 4.452 4.340 -0.000 0.000 0.223 17 L C 1.555 178.599 176.870 0.290 0.000 1.132 17 L CA -0.145 54.788 54.840 0.155 0.000 0.850 17 L CB -0.968 41.102 42.059 0.019 0.000 0.966 17 L HN -0.019 nan 8.230 nan 0.000 0.454 18 G N -0.650 108.361 108.800 0.351 0.000 2.636 18 G HA2 0.120 4.080 3.960 -0.000 0.000 0.246 18 G HA3 0.120 4.080 3.960 -0.000 0.000 0.246 18 G C 0.951 175.924 174.900 0.121 0.000 1.216 18 G CA 0.249 45.496 45.100 0.245 0.000 0.854 18 G HN 0.265 nan 8.290 nan 0.000 0.572 19 S N -0.666 115.068 115.700 0.056 0.000 2.593 19 S HA 0.137 4.607 4.470 -0.000 0.000 0.217 19 S C 0.717 175.342 174.600 0.040 0.000 0.966 19 S CA 0.131 58.354 58.200 0.038 0.000 0.914 19 S CB 0.120 63.322 63.200 0.004 0.000 0.776 19 S HN 0.405 nan 8.310 nan 0.000 0.523 20 L N 2.233 123.459 121.223 0.005 0.000 2.745 20 L HA 0.405 4.745 4.340 -0.000 0.000 0.296 20 L C -0.543 176.395 176.870 0.114 0.000 1.362 20 L CA 0.189 55.068 54.840 0.065 0.000 0.724 20 L CB 0.426 42.465 42.059 -0.034 0.000 1.069 20 L HN 0.046 nan 8.230 nan 0.000 0.535 21 T N 0.147 114.761 114.554 0.101 0.000 2.871 21 T HA 0.168 4.518 4.350 -0.000 0.000 0.296 21 T C 0.501 175.272 174.700 0.118 0.000 0.998 21 T CA 0.094 62.257 62.100 0.105 0.000 1.162 21 T CB 0.584 69.504 68.868 0.087 0.000 0.947 21 T HN 0.076 nan 8.240 nan 0.000 0.536 22 V N 7.826 127.813 119.914 0.122 0.000 2.508 22 V HA 0.167 4.287 4.120 -0.000 0.000 0.281 22 V C -1.764 174.366 176.094 0.060 0.000 1.041 22 V CA -1.738 60.611 62.300 0.081 0.000 1.016 22 V CB 0.453 32.308 31.823 0.053 0.000 0.984 22 V HN 0.722 nan 8.190 nan 0.000 0.478 23 P HA 0.113 nan 4.420 nan 0.000 0.266 23 P C 0.232 177.548 177.300 0.028 0.000 1.195 23 P CA -0.112 63.010 63.100 0.037 0.000 0.768 23 P CB 0.181 31.900 31.700 0.030 0.000 0.838 24 K N 1.139 121.553 120.400 0.024 0.000 3.104 24 K HA -0.234 4.086 4.320 -0.000 0.000 0.285 24 K C 1.509 178.120 176.600 0.019 0.000 1.136 24 K CA 1.077 57.374 56.287 0.017 0.000 0.842 24 K CB -2.133 30.372 32.500 0.007 0.000 1.217 24 K HN 0.705 nan 8.250 nan 0.000 0.467 25 G N 0.782 109.599 108.800 0.029 0.000 2.440 25 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 25 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 25 G C 1.169 176.086 174.900 0.029 0.000 1.154 25 G CA 1.094 46.213 45.100 0.032 0.000 0.767 25 G HN 0.571 nan 8.290 nan 0.000 0.552 26 E N 0.357 120.575 120.200 0.030 0.000 2.204 26 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 26 E C 2.339 178.952 176.600 0.021 0.000 0.990 26 E CA 0.661 57.078 56.400 0.028 0.000 0.821 26 E CB -0.060 29.659 29.700 0.032 0.000 0.750 26 E HN 0.605 nan 8.360 nan 0.000 0.477 27 E N 0.450 120.658 120.200 0.014 0.000 2.267 27 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 27 E C 1.926 178.529 176.600 0.005 0.000 0.998 27 E CA 0.620 57.022 56.400 0.004 0.000 0.830 27 E CB -0.014 29.681 29.700 -0.008 0.000 0.751 27 E HN 0.328 nan 8.360 nan 0.000 0.491 28 L N 0.374 121.606 121.223 0.016 0.000 2.179 28 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 28 L C 2.297 179.200 176.870 0.055 0.000 1.096 28 L CA 0.444 55.306 54.840 0.036 0.000 0.779 28 L CB -0.321 41.764 42.059 0.043 0.000 0.922 28 L HN 0.154 nan 8.230 nan 0.000 0.443 29 I N 0.386 120.978 120.570 0.037 0.000 2.113 29 I HA -0.359 3.811 4.170 -0.000 0.000 0.242 29 I C 2.233 178.374 176.117 0.042 0.000 1.064 29 I CA 1.501 62.820 61.300 0.032 0.000 1.320 29 I CB -0.494 37.519 38.000 0.022 0.000 1.028 29 I HN 0.353 nan 8.210 nan 0.000 0.406 30 N N 0.177 118.902 118.700 0.042 0.000 2.135 30 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 30 N C -0.667 174.892 175.510 0.082 0.000 1.027 30 N CA 1.264 54.343 53.050 0.048 0.000 0.849 30 N CB -1.614 36.894 38.487 0.036 0.000 1.002 30 N HN 0.213 nan 8.380 nan 0.000 0.425 31 P HA -0.091 nan 4.420 nan 0.000 0.213 31 P C 1.641 179.124 177.300 0.305 0.000 1.170 31 P CA 1.002 64.233 63.100 0.219 0.000 0.902 31 P CB 0.021 31.799 31.700 0.131 0.000 0.789 32 I N -0.958 119.768 120.570 0.260 0.000 2.194 32 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 32 I C 2.520 178.658 176.117 0.035 0.000 1.093 32 I CA 1.822 63.198 61.300 0.126 0.000 1.355 32 I CB -0.775 37.270 38.000 0.075 0.000 1.046 32 I HN 0.049 nan 8.210 nan 0.000 0.413 33 S N 0.456 116.183 115.700 0.044 0.000 2.368 33 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 33 S C 1.644 176.262 174.600 0.029 0.000 1.030 33 S CA 1.885 60.095 58.200 0.016 0.000 0.999 33 S CB -0.271 62.939 63.200 0.017 0.000 0.844 33 S HN 0.377 nan 8.310 nan 0.000 0.459 34 D N 1.060 121.496 120.400 0.061 0.000 2.097 34 D HA -0.061 4.579 4.640 -0.000 0.000 0.195 34 D C 1.892 178.235 176.300 0.073 0.000 0.989 34 D CA 0.912 54.954 54.000 0.069 0.000 0.827 34 D CB -0.647 40.209 40.800 0.092 0.000 0.966 34 D HN 0.361 nan 8.370 nan 0.000 0.456 35 L N 0.258 121.519 121.223 0.063 0.000 2.079 35 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 35 L C 2.138 179.097 176.870 0.149 0.000 1.081 35 L CA 1.543 56.404 54.840 0.035 0.000 0.752 35 L CB -0.399 41.515 42.059 -0.242 0.000 0.896 35 L HN 0.010 nan 8.230 nan 0.000 0.433 36 M N -1.525 118.087 119.600 0.020 0.000 2.213 36 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 36 M C 1.990 178.361 176.300 0.119 0.000 1.062 36 M CA 1.665 56.952 55.300 -0.022 0.000 1.105 36 M CB -0.166 32.376 32.600 -0.096 0.000 1.385 36 M HN 0.313 nan 8.290 nan 0.000 0.417 37 Q N -0.370 119.487 119.800 0.096 0.000 2.319 37 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 37 Q C -0.137 175.912 176.000 0.081 0.000 0.896 37 Q CA -0.148 55.704 55.803 0.082 0.000 0.942 37 Q CB 0.308 29.070 28.738 0.040 0.000 1.083 37 Q HN 0.209 nan 8.270 nan 0.000 0.510 38 D N -0.002 120.458 120.400 0.100 0.000 2.349 38 D HA 0.055 4.695 4.640 -0.000 0.000 0.266 38 D C 0.700 176.968 176.300 -0.053 0.000 1.293 38 D CA 0.048 54.061 54.000 0.021 0.000 0.926 38 D CB 1.030 41.838 40.800 0.013 0.000 1.090 38 D HN 0.206 nan 8.370 nan 0.000 0.502 39 A N 4.267 127.058 122.820 -0.048 0.000 1.972 39 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 39 A C 1.705 179.203 177.584 -0.144 0.000 1.169 39 A CA 1.064 53.056 52.037 -0.074 0.000 0.635 39 A CB -0.152 18.825 19.000 -0.039 0.000 0.810 39 A HN 0.569 nan 8.150 nan 0.000 0.446 40 D N -0.668 119.642 120.400 -0.150 0.000 2.384 40 D HA -0.068 4.572 4.640 -0.000 0.000 0.222 40 D C 1.743 177.856 176.300 -0.310 0.000 0.976 40 D CA 0.483 54.375 54.000 -0.180 0.000 0.915 40 D CB -0.084 40.639 40.800 -0.129 0.000 0.896 40 D HN 0.280 nan 8.370 nan 0.000 0.523 41 R N 0.276 120.476 120.500 -0.499 0.000 2.254 41 R HA -0.003 4.337 4.340 -0.000 0.000 0.195 41 R C -0.033 175.708 176.300 -0.932 0.000 0.957 41 R CA 0.029 55.569 56.100 -0.933 0.000 1.024 41 R CB 0.116 29.451 30.300 -1.608 0.000 0.952 41 R HN -0.057 nan 8.270 nan 0.000 0.484 42 D N 0.064 120.140 120.400 -0.539 0.000 2.708 42 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 42 D C -1.024 175.172 176.300 -0.173 0.000 1.146 42 D CA 0.606 54.440 54.000 -0.277 0.000 0.662 42 D CB -1.300 39.384 40.800 -0.194 0.000 1.059 42 D HN 0.249 nan 8.370 nan 0.000 0.428 43 W N -0.121 121.161 121.300 -0.029 0.000 2.397 43 W HA 0.124 4.784 4.660 0.000 0.000 0.327 43 W C 1.945 178.503 176.519 0.065 0.000 1.421 43 W CA -0.870 56.471 57.345 -0.007 0.000 1.288 43 W CB 0.271 29.700 29.460 -0.052 0.000 1.312 43 W HN 0.182 nan 8.180 nan 0.000 0.559 44 H N 2.140 121.367 119.070 0.262 0.000 2.415 44 H HA 0.182 4.738 4.556 -0.000 0.000 0.297 44 H C 0.604 176.005 175.328 0.121 0.000 1.048 44 H CA 1.387 57.530 56.048 0.158 0.000 1.365 44 H CB 0.352 30.201 29.762 0.145 0.000 1.421 44 H HN 0.094 nan 8.280 nan 0.000 0.533 45 R N -0.069 120.448 120.500 0.028 0.000 2.774 45 R HA 0.410 4.750 4.340 -0.000 0.000 0.272 45 R C -1.127 175.141 176.300 -0.053 0.000 1.000 45 R CA -0.811 55.236 56.100 -0.088 0.000 0.906 45 R CB 1.709 31.927 30.300 -0.136 0.000 1.227 45 R HN 0.148 nan 8.270 nan 0.000 0.468 46 I N 0.835 121.335 120.570 -0.117 0.000 2.603 46 I HA 0.534 4.704 4.170 -0.000 0.000 0.300 46 I C -0.463 175.546 176.117 -0.180 0.000 1.017 46 I CA -1.079 60.090 61.300 -0.218 0.000 1.098 46 I CB 2.334 40.179 38.000 -0.259 0.000 1.279 46 I HN 0.036 nan 8.210 nan 0.000 0.437 47 V N 5.427 125.211 119.914 -0.216 0.000 2.638 47 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 47 V C -0.467 175.482 176.094 -0.241 0.000 1.052 47 V CA -0.791 61.362 62.300 -0.245 0.000 0.885 47 V CB 2.204 33.880 31.823 -0.246 0.000 0.999 47 V HN 0.504 nan 8.190 nan 0.000 0.424 48 V N 1.421 121.190 119.914 -0.242 0.000 2.513 48 V HA 0.949 5.069 4.120 -0.000 0.000 0.299 48 V C 0.080 176.044 176.094 -0.216 0.000 1.035 48 V CA -0.216 61.959 62.300 -0.207 0.000 0.889 48 V CB 1.645 33.359 31.823 -0.182 0.000 0.988 48 V HN 1.012 nan 8.190 nan 0.000 0.440 49 T N 2.645 117.091 114.554 -0.179 0.000 2.945 49 T HA 0.771 5.121 4.350 -0.000 0.000 0.286 49 T C -0.354 174.268 174.700 -0.131 0.000 1.025 49 T CA -0.891 61.104 62.100 -0.174 0.000 1.039 49 T CB 1.708 70.488 68.868 -0.148 0.000 1.068 49 T HN 0.919 nan 8.240 nan 0.000 0.497 50 R N 1.262 121.685 120.500 -0.128 0.000 2.538 50 R HA 0.338 4.678 4.340 -0.000 0.000 0.292 50 R C -1.551 174.745 176.300 -0.007 0.000 1.008 50 R CA -0.888 55.189 56.100 -0.039 0.000 0.896 50 R CB 1.747 32.017 30.300 -0.051 0.000 1.187 50 R HN 0.685 nan 8.270 nan 0.000 0.440 51 D N 1.758 122.182 120.400 0.040 0.000 2.450 51 D HA -0.042 4.598 4.640 -0.000 0.000 0.247 51 D C -0.815 175.435 176.300 -0.083 0.000 1.162 51 D CA 0.833 54.771 54.000 -0.104 0.000 0.879 51 D CB 0.582 41.413 40.800 0.051 0.000 1.163 51 D HN 0.395 nan 8.370 nan 0.000 0.472 52 W N 6.637 127.647 121.300 -0.482 0.000 2.237 52 W HA 0.102 4.762 4.660 -0.000 0.000 0.289 52 W C -1.053 175.333 176.519 -0.221 0.000 0.988 52 W CA -0.513 56.678 57.345 -0.257 0.000 1.671 52 W CB 0.312 29.705 29.460 -0.111 0.000 1.746 52 W HN 0.450 nan 8.180 nan 0.000 0.380 53 H N 3.204 122.121 119.070 -0.256 0.000 2.481 53 H HA 0.367 4.923 4.556 -0.000 0.000 0.339 53 H C -1.922 173.205 175.328 -0.335 0.000 1.131 53 H CA -1.924 53.905 56.048 -0.365 0.000 1.301 53 H CB 1.140 30.671 29.762 -0.386 0.000 1.476 53 H HN 0.089 nan 8.280 nan 0.000 0.529 54 P HA 0.008 nan 4.420 nan 0.000 0.276 54 P C 0.768 178.054 177.300 -0.024 0.000 1.252 54 P CA -0.283 62.720 63.100 -0.162 0.000 0.802 54 P CB 1.024 32.596 31.700 -0.213 0.000 1.035 55 S N 1.611 117.314 115.700 0.005 0.000 2.442 55 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 55 S C 1.547 176.221 174.600 0.124 0.000 1.007 55 S CA 0.782 59.054 58.200 0.120 0.000 0.965 55 S CB -0.675 62.546 63.200 0.035 0.000 0.773 55 S HN 0.390 nan 8.310 nan 0.000 0.504 56 R N 0.770 121.263 120.500 -0.011 0.000 2.391 56 R HA 0.233 4.573 4.340 -0.000 0.000 0.249 56 R C 0.501 176.690 176.300 -0.186 0.000 0.957 56 R CA -0.197 55.861 56.100 -0.071 0.000 1.093 56 R CB -0.252 29.995 30.300 -0.088 0.000 1.156 56 R HN 0.583 nan 8.270 nan 0.000 0.526 57 H N 0.249 119.045 119.070 -0.456 0.000 2.871 57 H HA -0.058 4.498 4.556 -0.000 0.000 0.355 57 H C 1.149 176.120 175.328 -0.595 0.000 1.092 57 H CA 0.742 56.384 56.048 -0.676 0.000 1.420 57 H CB 0.928 29.981 29.762 -1.181 0.000 1.400 57 H HN 0.167 nan 8.280 nan 0.000 0.604 58 I N 3.202 123.204 120.570 -0.946 0.000 3.001 58 I HA -0.205 3.965 4.170 -0.000 0.000 0.268 58 I C 1.708 177.785 176.117 -0.067 0.000 1.267 58 I CA 1.081 62.155 61.300 -0.375 0.000 1.472 58 I CB -0.029 37.871 38.000 -0.167 0.000 1.089 58 I HN 0.515 nan 8.210 nan 0.000 0.468 59 S N -0.231 115.357 115.700 -0.187 0.000 2.548 59 S HA 0.115 4.585 4.470 -0.000 0.000 0.215 59 S C 0.441 175.249 174.600 0.346 0.000 0.976 59 S CA -0.371 57.964 58.200 0.224 0.000 0.908 59 S CB -0.266 63.192 63.200 0.430 0.000 0.781 59 S HN 0.128 nan 8.310 nan 0.000 0.519 60 F N 2.251 122.281 119.950 0.134 0.000 2.424 60 F HA 0.685 5.212 4.527 -0.000 0.000 0.356 60 F C 1.490 177.332 175.800 0.070 0.000 1.110 60 F CA -1.933 56.117 58.000 0.083 0.000 1.161 60 F CB 0.403 39.401 39.000 -0.004 0.000 1.115 60 F HN 0.161 nan 8.300 nan 0.000 0.507 61 A N 3.161 126.107 122.820 0.211 0.000 2.084 61 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 61 A C 2.181 179.826 177.584 0.102 0.000 1.161 61 A CA 1.788 53.883 52.037 0.097 0.000 0.653 61 A CB -0.659 18.335 19.000 -0.010 0.000 0.802 61 A HN 0.711 nan 8.150 nan 0.000 0.457 62 K N 0.229 120.692 120.400 0.104 0.000 2.442 62 K HA -0.047 4.273 4.320 -0.000 0.000 0.198 62 K C 0.244 176.857 176.600 0.022 0.000 1.042 62 K CA 1.403 57.722 56.287 0.054 0.000 0.958 62 K CB -0.143 32.378 32.500 0.034 0.000 0.766 62 K HN 0.342 nan 8.250 nan 0.000 0.474 63 N N 1.133 119.825 118.700 -0.013 0.000 2.380 63 N HA 0.053 4.793 4.740 -0.000 0.000 0.255 63 N C -1.100 174.106 175.510 -0.507 0.000 1.158 63 N CA -0.079 52.840 53.050 -0.218 0.000 0.878 63 N CB 0.367 38.692 38.487 -0.269 0.000 1.138 63 N HN 0.219 nan 8.380 nan 0.000 0.509 64 H N -0.338 118.697 119.070 -0.058 0.000 3.149 64 H HA 0.174 4.730 4.556 -0.000 0.000 0.334 64 H C -0.415 174.894 175.328 -0.030 0.000 1.000 64 H CA -0.657 55.349 56.048 -0.070 0.000 1.415 64 H CB 1.553 31.211 29.762 -0.174 0.000 1.819 64 H HN -0.169 nan 8.280 nan 0.000 0.486 65 K N 1.730 122.188 120.400 0.096 0.000 2.469 65 K HA -0.025 4.295 4.320 -0.000 0.000 0.274 65 K C 0.199 176.847 176.600 0.079 0.000 0.983 65 K CA 0.478 56.806 56.287 0.068 0.000 0.974 65 K CB 0.090 32.623 32.500 0.054 0.000 0.913 65 K HN 0.621 nan 8.250 nan 0.000 0.493 66 D N 1.604 122.036 120.400 0.052 0.000 2.772 66 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 66 D C -0.838 175.486 176.300 0.041 0.000 1.143 66 D CA 1.160 55.186 54.000 0.044 0.000 0.700 66 D CB -0.374 40.452 40.800 0.044 0.000 1.076 66 D HN 0.339 nan 8.370 nan 0.000 0.430 67 K N 0.403 120.826 120.400 0.038 0.000 2.535 67 K HA 0.354 4.674 4.320 -0.000 0.000 0.251 67 K C 0.129 176.733 176.600 0.007 0.000 0.942 67 K CA -0.612 55.682 56.287 0.011 0.000 0.798 67 K CB 2.573 35.058 32.500 -0.025 0.000 1.267 67 K HN -0.133 nan 8.250 nan 0.000 0.434 68 E N 1.567 121.764 120.200 -0.005 0.000 2.299 68 E HA 0.509 4.859 4.350 -0.000 0.000 0.260 68 E C -2.496 174.080 176.600 -0.039 0.000 0.944 68 E CA -2.435 53.964 56.400 -0.002 0.000 0.815 68 E CB 0.735 30.449 29.700 0.023 0.000 1.252 68 E HN 0.157 nan 8.360 nan 0.000 0.418 69 P HA -0.027 nan 4.420 nan 0.000 0.267 69 P C -0.561 176.638 177.300 -0.169 0.000 1.200 69 P CA 0.626 63.590 63.100 -0.227 0.000 0.772 69 P CB 0.018 31.561 31.700 -0.261 0.000 0.855 70 Y N -1.710 118.517 120.300 -0.122 0.000 4.916 70 Y HA -0.305 4.245 4.550 -0.000 0.000 0.247 70 Y C 1.086 176.897 175.900 -0.148 0.000 0.962 70 Y CA 0.951 58.943 58.100 -0.180 0.000 1.933 70 Y CB -2.406 36.006 38.460 -0.080 0.000 1.451 70 Y HN 0.423 nan 8.280 nan 0.000 0.539 71 S N -0.146 115.531 115.700 -0.039 0.000 2.614 71 S HA 0.493 4.963 4.470 -0.000 0.000 0.265 71 S C 0.301 174.854 174.600 -0.078 0.000 1.303 71 S CA -0.026 58.154 58.200 -0.035 0.000 1.000 71 S CB 2.023 65.212 63.200 -0.018 0.000 0.935 71 S HN 0.225 nan 8.310 nan 0.000 0.551 72 T N 1.237 115.766 114.554 -0.041 0.000 2.922 72 T HA 0.531 4.881 4.350 -0.000 0.000 0.285 72 T C -1.657 173.040 174.700 -0.004 0.000 1.005 72 T CA -0.237 61.840 62.100 -0.038 0.000 1.061 72 T CB 0.231 69.083 68.868 -0.027 0.000 1.007 72 T HN 0.620 nan 8.240 nan 0.000 0.502 73 Y N 0.679 120.833 120.300 -0.242 0.000 2.519 73 Y HA 0.382 4.932 4.550 -0.000 0.000 0.336 73 Y C -0.572 175.109 175.900 -0.365 0.000 1.089 73 Y CA -0.769 57.115 58.100 -0.360 0.000 1.025 73 Y CB 1.845 39.965 38.460 -0.567 0.000 1.318 73 Y HN 0.533 nan 8.280 nan 0.000 0.452 74 T N 6.013 119.985 114.554 -0.969 0.000 2.762 74 T HA 0.313 4.663 4.350 -0.000 0.000 0.303 74 T C -0.865 173.287 174.700 -0.912 0.000 0.977 74 T CA -0.049 61.609 62.100 -0.736 0.000 0.961 74 T CB -0.521 68.015 68.868 -0.553 0.000 0.944 74 T HN 0.404 nan 8.240 nan 0.000 0.481 75 Y N 2.765 122.891 120.300 -0.291 0.000 2.346 75 Y HA 0.185 4.735 4.550 -0.000 0.000 0.330 75 Y C 1.321 177.247 175.900 0.043 0.000 1.178 75 Y CA -0.417 57.701 58.100 0.031 0.000 1.331 75 Y CB 0.660 39.276 38.460 0.259 0.000 1.253 75 Y HN 0.513 nan 8.280 nan 0.000 0.529 76 H N 1.536 120.873 119.070 0.445 0.000 2.511 76 H HA 0.099 4.655 4.556 -0.000 0.000 0.328 76 H C -0.335 174.940 175.328 -0.087 0.000 1.044 76 H CA -0.710 55.452 56.048 0.191 0.000 1.212 76 H CB 1.920 31.731 29.762 0.081 0.000 1.428 76 H HN 0.568 nan 8.280 nan 0.000 0.483 77 S N 4.865 120.317 115.700 -0.413 0.000 2.673 77 S HA -0.036 4.434 4.470 -0.000 0.000 0.308 77 S C -1.063 173.250 174.600 -0.478 0.000 1.246 77 S CA -0.853 56.670 58.200 -1.128 0.000 1.077 77 S CB 0.396 63.183 63.200 -0.689 0.000 0.814 77 S HN 0.545 nan 8.310 nan 0.000 0.503 78 P HA -0.050 nan 4.420 nan 0.000 0.229 78 P C 0.294 177.519 177.300 -0.126 0.000 1.160 78 P CA 0.206 63.201 63.100 -0.174 0.000 0.777 78 P CB 0.001 31.637 31.700 -0.107 0.000 0.814 79 R N 2.200 122.615 120.500 -0.142 0.000 2.486 79 R HA 0.053 4.393 4.340 -0.000 0.000 0.303 79 R C -2.019 174.188 176.300 -0.154 0.000 0.958 79 R CA -1.065 54.891 56.100 -0.239 0.000 1.077 79 R CB -0.863 29.182 30.300 -0.425 0.000 0.921 79 R HN 0.043 nan 8.270 nan 0.000 0.406 80 P HA -0.004 nan 4.420 nan 0.000 0.256 80 P C 0.378 177.627 177.300 -0.086 0.000 1.173 80 P CA 1.431 64.475 63.100 -0.093 0.000 0.768 80 P CB 0.644 32.294 31.700 -0.084 0.000 0.758 81 G N 2.386 111.148 108.800 -0.064 0.000 2.225 81 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 81 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 81 G C 0.078 174.956 174.900 -0.037 0.000 0.988 81 G CA 0.010 45.081 45.100 -0.047 0.000 0.625 81 G HN 0.616 nan 8.290 nan 0.000 0.527 82 D N 1.329 121.700 120.400 -0.048 0.000 2.280 82 D HA 0.496 5.136 4.640 -0.000 0.000 0.243 82 D C 0.748 177.043 176.300 -0.009 0.000 1.129 82 D CA -0.102 53.887 54.000 -0.018 0.000 0.848 82 D CB 0.955 41.748 40.800 -0.013 0.000 1.107 82 D HN 0.245 nan 8.370 nan 0.000 0.471 83 D N 0.721 121.138 120.400 0.027 0.000 2.440 83 D HA 0.035 4.675 4.640 -0.000 0.000 0.216 83 D C 0.072 176.439 176.300 0.112 0.000 1.150 83 D CA -0.353 53.681 54.000 0.058 0.000 0.832 83 D CB -0.341 40.483 40.800 0.041 0.000 0.992 83 D HN 0.165 nan 8.370 nan 0.000 0.502 84 S N 0.095 115.862 115.700 0.112 0.000 2.608 84 S HA 0.569 5.039 4.470 -0.000 0.000 0.261 84 S C 0.546 175.290 174.600 0.240 0.000 1.314 84 S CA -0.294 58.007 58.200 0.168 0.000 0.992 84 S CB 0.945 64.263 63.200 0.196 0.000 0.935 84 S HN 0.449 nan 8.310 nan 0.000 0.564 85 T N -2.097 112.632 114.554 0.292 0.000 2.843 85 T HA 0.618 4.968 4.350 -0.000 0.000 0.302 85 T C -1.474 173.378 174.700 0.252 0.000 1.232 85 T CA -0.930 61.355 62.100 0.309 0.000 1.009 85 T CB 1.515 70.400 68.868 0.029 0.000 1.254 85 T HN 0.694 nan 8.240 nan 0.000 0.504 86 Q N 0.132 120.042 119.800 0.182 0.000 2.389 86 Q HA 0.506 4.846 4.340 -0.000 0.000 0.277 86 Q C -1.448 174.580 176.000 0.046 0.000 1.082 86 Q CA -0.878 54.929 55.803 0.006 0.000 0.810 86 Q CB 2.891 31.464 28.738 -0.275 0.000 1.374 86 Q HN 0.707 nan 8.270 nan 0.000 0.422 87 E N 0.250 120.465 120.200 0.025 0.000 2.289 87 E HA 0.549 4.899 4.350 -0.000 0.000 0.278 87 E C -0.703 175.968 176.600 0.119 0.000 1.032 87 E CA 0.252 56.664 56.400 0.019 0.000 0.854 87 E CB 1.196 30.899 29.700 0.005 0.000 1.046 87 E HN 0.693 nan 8.360 nan 0.000 0.409 88 G N 2.586 111.448 108.800 0.104 0.000 2.798 88 G HA2 0.605 4.565 3.960 -0.000 0.000 0.286 88 G HA3 0.605 4.565 3.960 -0.000 0.000 0.286 88 G C -1.269 173.679 174.900 0.081 0.000 1.389 88 G CA -0.650 44.592 45.100 0.236 0.000 0.894 88 G HN 0.400 nan 8.290 nan 0.000 0.488 89 I N 0.618 121.225 120.570 0.062 0.000 2.465 89 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 89 I C -0.277 175.551 176.117 -0.482 0.000 1.014 89 I CA -0.578 60.570 61.300 -0.253 0.000 1.093 89 I CB 1.413 39.142 38.000 -0.451 0.000 1.267 89 I HN 0.256 nan 8.210 nan 0.000 0.431 90 L N 4.404 125.344 121.223 -0.472 0.000 2.375 90 L HA 0.390 4.730 4.340 -0.000 0.000 0.271 90 L C -0.775 175.756 176.870 -0.565 0.000 1.107 90 L CA -0.351 54.243 54.840 -0.410 0.000 0.806 90 L CB 0.951 42.834 42.059 -0.293 0.000 1.146 90 L HN 0.497 nan 8.230 nan 0.000 0.447 91 W N 1.606 122.934 121.300 0.046 0.000 2.736 91 W HA 0.490 5.150 4.660 -0.000 0.000 0.355 91 W C -2.205 174.283 176.519 -0.052 0.000 1.102 91 W CA -2.031 55.289 57.345 -0.042 0.000 1.164 91 W CB 0.167 29.774 29.460 0.245 0.000 1.422 91 W HN 0.182 nan 8.180 nan 0.000 0.572 92 P HA -0.027 nan 4.420 nan 0.000 0.267 92 P C -0.300 176.952 177.300 -0.080 0.000 1.200 92 P CA -0.071 63.041 63.100 0.021 0.000 0.772 92 P CB 0.275 32.002 31.700 0.044 0.000 0.855 93 V N 4.711 124.360 119.914 -0.441 0.000 2.617 93 V HA 0.046 4.166 4.120 -0.000 0.000 0.304 93 V C 0.726 176.429 176.094 -0.653 0.000 1.040 93 V CA 0.970 62.569 62.300 -1.169 0.000 1.149 93 V CB -0.969 30.388 31.823 -0.777 0.000 0.914 93 V HN 0.766 nan 8.190 nan 0.000 0.487 94 H N 1.718 120.360 119.070 -0.714 0.000 3.064 94 H HA 0.223 4.779 4.556 -0.000 0.000 0.352 94 H C -0.033 175.232 175.328 -0.105 0.000 1.260 94 H CA -0.668 55.197 56.048 -0.304 0.000 1.160 94 H CB 0.918 30.521 29.762 -0.265 0.000 1.879 94 H HN 0.683 nan 8.280 nan 0.000 0.544 95 C N 1.095 120.319 119.300 -0.125 0.000 3.989 95 C HA -0.154 4.306 4.460 -0.000 0.000 0.297 95 C C 1.022 175.915 174.990 -0.162 0.000 1.435 95 C CA 0.274 59.201 59.018 -0.153 0.000 2.040 95 C CB -3.393 24.279 27.740 -0.113 0.000 1.308 95 C HN 0.520 nan 8.230 nan 0.000 0.704 96 V N 2.044 121.871 119.914 -0.145 0.000 2.599 96 V HA 0.055 4.175 4.120 -0.000 0.000 0.300 96 V C 1.159 176.991 176.094 -0.438 0.000 1.034 96 V CA 0.420 62.612 62.300 -0.179 0.000 1.115 96 V CB 0.552 32.311 31.823 -0.106 0.000 0.934 96 V HN 0.705 nan 8.190 nan 0.000 0.485 97 K N 5.788 125.764 120.400 -0.708 0.000 2.524 97 K HA 0.011 4.331 4.320 -0.000 0.000 0.279 97 K C 0.533 176.713 176.600 -0.701 0.000 0.993 97 K CA 0.140 55.625 56.287 -1.336 0.000 1.030 97 K CB -0.147 31.577 32.500 -1.294 0.000 0.891 97 K HN 0.685 nan 8.250 nan 0.000 0.488 98 N N -0.347 117.971 118.700 -0.638 0.000 2.747 98 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 98 N C -0.784 174.673 175.510 -0.088 0.000 1.107 98 N CA 1.705 54.668 53.050 -0.145 0.000 0.707 98 N CB -1.780 36.681 38.487 -0.043 0.000 1.054 98 N HN 0.985 nan 8.380 nan 0.000 0.555 99 T N -5.360 109.122 114.554 -0.119 0.000 2.932 99 T HA 0.379 4.729 4.350 -0.000 0.000 0.289 99 T C 0.959 175.691 174.700 0.053 0.000 1.039 99 T CA -0.403 61.690 62.100 -0.012 0.000 1.024 99 T CB 2.139 70.987 68.868 -0.033 0.000 1.090 99 T HN 0.252 nan 8.240 nan 0.000 0.496 100 W N 2.619 123.889 121.300 -0.050 0.000 2.280 100 W HA -0.176 4.484 4.660 -0.000 0.000 0.332 100 W C 2.238 178.729 176.519 -0.047 0.000 1.300 100 W CA 2.840 60.163 57.345 -0.036 0.000 1.274 100 W CB -1.073 28.363 29.460 -0.039 0.000 1.141 100 W HN 0.938 nan 8.180 nan 0.000 0.474 101 G N -0.683 108.062 108.800 -0.091 0.000 2.507 101 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.221 101 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.221 101 G C 1.506 176.175 174.900 -0.384 0.000 1.119 101 G CA 1.980 46.844 45.100 -0.393 0.000 0.751 101 G HN 0.502 nan 8.290 nan 0.000 0.574 102 S N -0.819 114.743 115.700 -0.230 0.000 2.528 102 S HA 0.180 4.650 4.470 -0.000 0.000 0.219 102 S C 1.007 175.606 174.600 -0.003 0.000 0.985 102 S CA -0.100 58.030 58.200 -0.116 0.000 0.914 102 S CB 0.028 63.136 63.200 -0.153 0.000 0.776 102 S HN 0.481 nan 8.310 nan 0.000 0.526 103 Q N 1.120 120.849 119.800 -0.118 0.000 2.330 103 Q HA 0.311 4.651 4.340 -0.000 0.000 0.279 103 Q C -0.570 175.342 176.000 -0.146 0.000 1.024 103 Q CA -0.080 55.666 55.803 -0.094 0.000 0.900 103 Q CB 0.483 29.117 28.738 -0.173 0.000 1.221 103 Q HN 0.483 nan 8.270 nan 0.000 0.396 104 L N 2.945 124.116 121.223 -0.086 0.000 2.490 104 L HA 0.019 4.359 4.340 -0.000 0.000 0.274 104 L C 0.186 176.990 176.870 -0.110 0.000 1.201 104 L CA -0.425 54.359 54.840 -0.094 0.000 0.869 104 L CB 0.018 42.026 42.059 -0.086 0.000 1.123 104 L HN 0.453 nan 8.230 nan 0.000 0.484 105 V N -0.326 119.525 119.914 -0.104 0.000 2.928 105 V HA -0.079 4.041 4.120 -0.000 0.000 0.307 105 V C 0.912 176.976 176.094 -0.049 0.000 1.105 105 V CA -0.225 62.025 62.300 -0.083 0.000 1.223 105 V CB 0.369 32.161 31.823 -0.052 0.000 0.930 105 V HN 0.760 nan 8.190 nan 0.000 0.499 106 D N 2.113 122.499 120.400 -0.023 0.000 2.104 106 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 106 D C 1.862 178.151 176.300 -0.017 0.000 0.994 106 D CA 2.062 56.056 54.000 -0.011 0.000 0.830 106 D CB -0.201 40.609 40.800 0.016 0.000 0.959 106 D HN 0.863 nan 8.370 nan 0.000 0.452 107 Q N 0.289 120.082 119.800 -0.011 0.000 2.112 107 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 107 Q C 1.964 177.948 176.000 -0.028 0.000 0.987 107 Q CA 1.102 56.897 55.803 -0.013 0.000 0.858 107 Q CB -0.229 28.508 28.738 -0.002 0.000 0.905 107 Q HN 0.253 nan 8.270 nan 0.000 0.420 108 I N -0.435 120.112 120.570 -0.037 0.000 2.277 108 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 108 I C 2.084 178.160 176.117 -0.068 0.000 1.094 108 I CA 0.840 62.107 61.300 -0.056 0.000 1.393 108 I CB -1.139 36.824 38.000 -0.062 0.000 1.078 108 I HN 0.340 nan 8.210 nan 0.000 0.417 109 M N 1.590 121.152 119.600 -0.063 0.000 2.144 109 M HA -0.266 4.214 4.480 -0.000 0.000 0.260 109 M C 1.743 178.002 176.300 -0.068 0.000 1.067 109 M CA 1.879 57.138 55.300 -0.068 0.000 1.095 109 M CB -0.906 31.662 32.600 -0.053 0.000 1.365 109 M HN 0.244 nan 8.290 nan 0.000 0.406 110 D N -1.370 118.997 120.400 -0.055 0.000 2.123 110 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 110 D C 1.951 178.206 176.300 -0.074 0.000 0.976 110 D CA 1.120 55.086 54.000 -0.057 0.000 0.831 110 D CB -0.137 40.640 40.800 -0.038 0.000 0.974 110 D HN 0.405 nan 8.370 nan 0.000 0.469 111 Q N 0.099 119.857 119.800 -0.069 0.000 2.030 111 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 111 Q C 2.130 178.066 176.000 -0.105 0.000 0.986 111 Q CA 1.544 57.301 55.803 -0.077 0.000 0.843 111 Q CB -0.645 28.055 28.738 -0.064 0.000 0.904 111 Q HN 0.242 nan 8.270 nan 0.000 0.420 112 V N -0.664 119.184 119.914 -0.111 0.000 2.255 112 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 112 V C 2.290 178.289 176.094 -0.157 0.000 1.051 112 V CA 1.788 64.009 62.300 -0.131 0.000 1.018 112 V CB -0.671 31.074 31.823 -0.130 0.000 0.641 112 V HN 0.262 nan 8.190 nan 0.000 0.445 113 V N 0.688 120.514 119.914 -0.147 0.000 2.295 113 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 113 V C 2.768 178.689 176.094 -0.288 0.000 1.049 113 V CA 2.636 64.835 62.300 -0.168 0.000 1.024 113 V CB -0.978 30.780 31.823 -0.108 0.000 0.648 113 V HN 0.859 nan 8.190 nan 0.000 0.447 114 T N -2.197 112.211 114.554 -0.242 0.000 2.942 114 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 114 T C 1.520 175.992 174.700 -0.380 0.000 1.062 114 T CA 0.871 62.806 62.100 -0.275 0.000 1.139 114 T CB -0.197 68.585 68.868 -0.143 0.000 0.883 114 T HN 0.457 nan 8.240 nan 0.000 0.468 115 K N 0.110 120.336 120.400 -0.290 0.000 2.387 115 K HA 0.173 4.493 4.320 -0.000 0.000 0.198 115 K C -0.536 175.979 176.600 -0.142 0.000 1.022 115 K CA -0.198 55.977 56.287 -0.187 0.000 1.128 115 K CB -0.058 32.387 32.500 -0.090 0.000 0.853 115 K HN 0.560 nan 8.250 nan 0.000 0.523 116 H N 0.322 119.357 119.070 -0.058 0.000 2.604 116 H HA -0.169 4.387 4.556 -0.000 0.000 0.321 116 H C -0.417 174.856 175.328 -0.092 0.000 1.132 116 H CA 0.205 56.212 56.048 -0.068 0.000 1.129 116 H CB -2.009 27.724 29.762 -0.049 0.000 1.526 116 H HN 0.253 nan 8.280 nan 0.000 0.415 117 I N 0.770 121.302 120.570 -0.065 0.000 2.529 117 I HA 0.021 4.191 4.170 -0.000 0.000 0.284 117 I C 1.010 177.026 176.117 -0.168 0.000 1.082 117 I CA -0.420 60.812 61.300 -0.114 0.000 1.406 117 I CB 0.723 38.639 38.000 -0.140 0.000 1.405 117 I HN 0.214 nan 8.210 nan 0.000 0.548 118 K N 7.089 127.340 120.400 -0.248 0.000 2.484 118 K HA 0.211 4.531 4.320 -0.000 0.000 0.280 118 K C -0.908 175.465 176.600 -0.379 0.000 1.013 118 K CA 0.499 56.539 56.287 -0.412 0.000 1.029 118 K CB 0.248 32.223 32.500 -0.876 0.000 0.902 118 K HN 0.417 nan 8.250 nan 0.000 0.481 119 I N 4.730 125.088 120.570 -0.354 0.000 2.377 119 I HA 0.259 4.429 4.170 -0.000 0.000 0.293 119 I C -0.729 175.169 176.117 -0.365 0.000 0.987 119 I CA -1.308 59.788 61.300 -0.339 0.000 1.185 119 I CB 1.899 39.698 38.000 -0.335 0.000 1.341 119 I HN 0.256 nan 8.210 nan 0.000 0.455 120 V N 5.140 124.850 119.914 -0.340 0.000 2.417 120 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 120 V C -0.555 175.365 176.094 -0.289 0.000 1.024 120 V CA -0.627 61.486 62.300 -0.311 0.000 0.861 120 V CB 1.884 33.523 31.823 -0.305 0.000 0.985 120 V HN 0.604 nan 8.190 nan 0.000 0.436 121 D N 4.875 125.098 120.400 -0.294 0.000 2.233 121 D HA 0.386 5.026 4.640 -0.000 0.000 0.240 121 D C -0.161 176.019 176.300 -0.200 0.000 1.074 121 D CA -0.296 53.542 54.000 -0.270 0.000 0.838 121 D CB 1.974 42.536 40.800 -0.397 0.000 1.124 121 D HN 0.629 nan 8.370 nan 0.000 0.475 122 K N -0.252 120.015 120.400 -0.223 0.000 2.221 122 K HA 0.618 4.938 4.320 -0.000 0.000 0.243 122 K C 0.657 176.883 176.600 -0.624 0.000 0.968 122 K CA -0.802 55.204 56.287 -0.468 0.000 0.846 122 K CB 1.980 34.328 32.500 -0.253 0.000 1.141 122 K HN 0.404 nan 8.250 nan 0.000 0.434 123 G N 1.140 109.102 108.800 -1.396 0.000 2.157 123 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 123 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 123 G C 0.234 175.063 174.900 -0.119 0.000 0.979 123 G CA 0.330 45.114 45.100 -0.525 0.000 0.650 123 G HN 0.691 nan 8.290 nan 0.000 0.529 124 F N 0.822 120.615 119.950 -0.262 0.000 2.134 124 F HA 0.296 4.823 4.527 -0.000 0.000 0.299 124 F C 1.504 177.384 175.800 0.133 0.000 1.097 124 F CA 1.042 59.057 58.000 0.023 0.000 1.264 124 F CB 0.011 39.055 39.000 0.073 0.000 1.001 124 F HN 0.161 nan 8.300 nan 0.000 0.479 125 L N 1.025 122.409 121.223 0.269 0.000 2.367 125 L HA 0.055 4.395 4.340 -0.000 0.000 0.275 125 L C 1.621 178.582 176.870 0.151 0.000 1.129 125 L CA -0.263 54.663 54.840 0.142 0.000 0.839 125 L CB 0.962 43.125 42.059 0.174 0.000 1.133 125 L HN 0.033 nan 8.230 nan 0.000 0.453 126 T N 0.240 114.784 114.554 -0.017 0.000 2.759 126 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 126 T C 1.208 175.797 174.700 -0.185 0.000 1.042 126 T CA 1.775 63.830 62.100 -0.075 0.000 1.140 126 T CB -0.197 68.598 68.868 -0.122 0.000 0.864 126 T HN 0.810 nan 8.240 nan 0.000 0.455 127 D N 1.351 121.709 120.400 -0.070 0.000 2.328 127 D HA -0.008 4.632 4.640 -0.000 0.000 0.226 127 D C 0.677 176.982 176.300 0.008 0.000 1.066 127 D CA -0.204 53.772 54.000 -0.041 0.000 0.861 127 D CB -0.079 40.728 40.800 0.011 0.000 0.912 127 D HN 0.541 nan 8.370 nan 0.000 0.521 128 R N -1.137 119.348 120.500 -0.025 0.000 2.634 128 R HA 0.432 4.772 4.340 -0.000 0.000 0.263 128 R C -1.525 174.821 176.300 0.077 0.000 1.060 128 R CA -0.838 55.275 56.100 0.023 0.000 0.898 128 R CB 0.989 31.372 30.300 0.138 0.000 1.253 128 R HN -0.144 nan 8.270 nan 0.000 0.461 129 E N 1.684 121.787 120.200 -0.161 0.000 2.313 129 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 129 E C -1.591 174.974 176.600 -0.057 0.000 1.038 129 E CA -0.243 56.121 56.400 -0.059 0.000 0.863 129 E CB 0.666 30.114 29.700 -0.421 0.000 1.060 129 E HN 0.437 nan 8.360 nan 0.000 0.402 130 Y N 3.593 123.804 120.300 -0.148 0.000 2.391 130 Y HA 0.302 4.852 4.550 -0.000 0.000 0.341 130 Y C -0.368 175.404 175.900 -0.214 0.000 0.965 130 Y CA -0.831 57.191 58.100 -0.131 0.000 1.067 130 Y CB 0.915 39.394 38.460 0.031 0.000 1.199 130 Y HN 0.578 nan 8.280 nan 0.000 0.450 131 Y N -0.267 120.156 120.300 0.205 0.000 2.500 131 Y HA 0.128 4.678 4.550 -0.000 0.000 0.284 131 Y C 1.483 177.433 175.900 0.084 0.000 1.118 131 Y CA 0.069 58.259 58.100 0.150 0.000 1.241 131 Y CB 0.137 38.697 38.460 0.166 0.000 1.171 131 Y HN 0.469 nan 8.280 nan 0.000 0.540 132 S N 0.423 116.219 115.700 0.160 0.000 2.565 132 S HA 0.417 4.887 4.470 -0.000 0.000 0.276 132 S C 1.325 175.987 174.600 0.104 0.000 1.326 132 S CA 0.089 58.326 58.200 0.061 0.000 1.045 132 S CB 1.032 64.111 63.200 -0.201 0.000 0.918 132 S HN 0.364 nan 8.310 nan 0.000 0.505 133 A N 4.226 127.106 122.820 0.101 0.000 2.209 133 A HA 0.142 4.462 4.320 -0.000 0.000 0.212 133 A C 1.195 178.730 177.584 -0.082 0.000 1.158 133 A CA 0.822 52.845 52.037 -0.023 0.000 0.742 133 A CB -0.553 18.363 19.000 -0.139 0.000 0.790 133 A HN 0.851 nan 8.150 nan 0.000 0.472 134 F N -0.907 119.021 119.950 -0.036 0.000 2.446 134 F HA 0.192 4.719 4.527 -0.000 0.000 0.292 134 F C 1.045 176.953 175.800 0.181 0.000 1.096 134 F CA 1.033 59.062 58.000 0.050 0.000 1.438 134 F CB 0.169 39.224 39.000 0.090 0.000 1.107 134 F HN 0.612 nan 8.300 nan 0.000 0.546 135 H N -3.121 116.170 119.070 0.368 0.000 2.935 135 H HA 0.317 4.873 4.556 -0.000 0.000 0.297 135 H C -1.415 173.981 175.328 0.113 0.000 1.423 135 H CA -1.937 54.271 56.048 0.267 0.000 1.161 135 H CB -0.140 29.741 29.762 0.198 0.000 1.841 135 H HN -0.129 nan 8.280 nan 0.000 0.506 136 D N 0.418 120.822 120.400 0.007 0.000 2.384 136 D HA 0.062 4.702 4.640 -0.000 0.000 0.244 136 D C 1.487 177.727 176.300 -0.101 0.000 1.251 136 D CA -0.079 53.651 54.000 -0.450 0.000 0.961 136 D CB 0.672 41.103 40.800 -0.614 0.000 1.116 136 D HN 0.799 nan 8.370 nan 0.000 0.484 137 I N -4.359 116.001 120.570 -0.349 0.000 3.001 137 I HA 0.099 4.269 4.170 -0.000 0.000 0.268 137 I C 0.874 176.644 176.117 -0.577 0.000 1.267 137 I CA 0.163 61.205 61.300 -0.430 0.000 1.472 137 I CB -0.484 37.151 38.000 -0.609 0.000 1.089 137 I HN 0.284 nan 8.210 nan 0.000 0.468 138 W N 0.753 121.836 121.300 -0.363 0.000 3.197 138 W HA 0.248 4.908 4.660 -0.000 0.000 0.274 138 W C 0.999 177.116 176.519 -0.670 0.000 1.297 138 W CA -0.314 56.590 57.345 -0.735 0.000 1.662 138 W CB -0.329 28.259 29.460 -1.454 0.000 1.106 138 W HN 0.148 nan 8.180 nan 0.000 0.663 139 N N -0.204 118.402 118.700 -0.156 0.000 2.708 139 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 139 N C 0.088 175.674 175.510 0.126 0.000 1.097 139 N CA 1.065 54.002 53.050 -0.187 0.000 0.710 139 N CB -1.683 36.585 38.487 -0.364 0.000 1.032 139 N HN 0.263 nan 8.380 nan 0.000 0.551 140 F N -0.692 119.341 119.950 0.139 0.000 2.140 140 F HA 0.055 4.582 4.527 -0.000 0.000 0.278 140 F C 1.524 177.399 175.800 0.125 0.000 1.121 140 F CA -0.097 57.974 58.000 0.118 0.000 1.139 140 F CB -0.363 38.713 39.000 0.126 0.000 1.062 140 F HN 0.116 nan 8.300 nan 0.000 0.501 141 H N 1.883 121.135 119.070 0.303 0.000 2.878 141 H HA 0.175 4.731 4.556 -0.000 0.000 0.290 141 H C -0.802 174.667 175.328 0.234 0.000 1.065 141 H CA -0.315 55.866 56.048 0.221 0.000 1.477 141 H CB 0.354 30.239 29.762 0.204 0.000 1.484 141 H HN -0.058 nan 8.280 nan 0.000 0.504 142 K N 2.468 122.853 120.400 -0.026 0.000 2.118 142 K HA 0.207 4.527 4.320 -0.000 0.000 0.264 142 K C 0.416 177.088 176.600 0.120 0.000 1.000 142 K CA -0.450 55.919 56.287 0.137 0.000 0.929 142 K CB 1.132 33.700 32.500 0.113 0.000 1.021 142 K HN 0.770 nan 8.250 nan 0.000 0.463 143 T N -2.380 112.312 114.554 0.230 0.000 2.833 143 T HA 0.099 4.449 4.350 -0.000 0.000 0.292 143 T C 0.884 175.616 174.700 0.054 0.000 1.031 143 T CA -0.326 61.859 62.100 0.141 0.000 0.937 143 T CB 0.513 69.433 68.868 0.087 0.000 1.256 143 T HN 0.510 nan 8.240 nan 0.000 0.551 144 D N -0.871 119.526 120.400 -0.006 0.000 2.269 144 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 144 D C 1.900 178.194 176.300 -0.010 0.000 0.963 144 D CA 0.591 54.580 54.000 -0.018 0.000 0.864 144 D CB -0.348 40.402 40.800 -0.083 0.000 0.936 144 D HN 0.505 nan 8.370 nan 0.000 0.505 145 M N 0.472 120.012 119.600 -0.100 0.000 2.065 145 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 145 M C 1.775 178.060 176.300 -0.025 0.000 1.071 145 M CA 1.731 56.896 55.300 -0.226 0.000 1.109 145 M CB -0.701 31.464 32.600 -0.725 0.000 1.313 145 M HN -0.048 nan 8.290 nan 0.000 0.408 146 N N -0.297 118.477 118.700 0.122 0.000 2.120 146 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 146 N C 1.501 177.154 175.510 0.239 0.000 1.024 146 N CA 1.405 54.657 53.050 0.337 0.000 0.852 146 N CB -0.038 38.731 38.487 0.470 0.000 1.003 146 N HN 0.207 nan 8.380 nan 0.000 0.424 147 K N 0.074 120.572 120.400 0.164 0.000 2.020 147 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 147 K C 1.950 178.619 176.600 0.115 0.000 1.050 147 K CA 1.359 57.714 56.287 0.113 0.000 0.929 147 K CB -1.155 31.395 32.500 0.084 0.000 0.714 147 K HN 0.411 nan 8.250 nan 0.000 0.443 148 Y N 1.674 121.994 120.300 0.034 0.000 2.081 148 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 148 Y C 2.248 178.229 175.900 0.135 0.000 1.163 148 Y CA 1.721 59.865 58.100 0.074 0.000 1.135 148 Y CB -0.359 38.116 38.460 0.026 0.000 0.970 148 Y HN -0.043 nan 8.280 nan 0.000 0.498 149 L N -0.095 121.237 121.223 0.182 0.000 2.013 149 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 149 L C 2.476 179.419 176.870 0.122 0.000 1.073 149 L CA 1.937 56.858 54.840 0.136 0.000 0.753 149 L CB -0.723 41.409 42.059 0.122 0.000 0.890 149 L HN 0.298 nan 8.230 nan 0.000 0.432 150 E N 0.436 120.720 120.200 0.139 0.000 2.033 150 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 150 E C 2.217 178.711 176.600 -0.177 0.000 1.011 150 E CA 1.834 58.260 56.400 0.044 0.000 0.815 150 E CB -0.028 29.701 29.700 0.048 0.000 0.755 150 E HN 0.247 nan 8.360 nan 0.000 0.451 151 K N -0.241 120.003 120.400 -0.260 0.000 2.074 151 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 151 K C 1.159 177.319 176.600 -0.733 0.000 1.048 151 K CA 1.680 57.664 56.287 -0.504 0.000 0.926 151 K CB -0.110 32.056 32.500 -0.556 0.000 0.713 151 K HN 0.328 nan 8.250 nan 0.000 0.444 152 H N -0.461 118.412 119.070 -0.328 0.000 2.568 152 H HA 0.055 4.611 4.556 -0.000 0.000 0.302 152 H C -0.524 174.900 175.328 0.161 0.000 1.065 152 H CA 0.394 56.381 56.048 -0.102 0.000 1.140 152 H CB -0.120 29.495 29.762 -0.245 0.000 1.474 152 H HN 0.431 nan 8.280 nan 0.000 0.545 153 H N -0.968 118.175 119.070 0.123 0.000 2.839 153 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 153 H C -0.052 175.383 175.328 0.177 0.000 1.224 153 H CA 0.775 56.894 56.048 0.119 0.000 1.144 153 H CB -2.199 27.599 29.762 0.060 0.000 1.372 153 H HN 0.235 nan 8.280 nan 0.000 0.408 154 T N 1.035 115.768 114.554 0.299 0.000 2.888 154 T HA 0.121 4.471 4.350 -0.000 0.000 0.301 154 T C 1.246 176.186 174.700 0.400 0.000 1.001 154 T CA 0.350 62.648 62.100 0.330 0.000 1.147 154 T CB 0.864 69.893 68.868 0.267 0.000 0.931 154 T HN 0.554 nan 8.240 nan 0.000 0.541 155 D N 1.286 121.885 120.400 0.332 0.000 2.473 155 D HA -0.000 4.640 4.640 -0.000 0.000 0.242 155 D C 0.265 176.756 176.300 0.319 0.000 1.106 155 D CA -0.041 54.145 54.000 0.310 0.000 0.854 155 D CB 0.434 41.337 40.800 0.172 0.000 1.192 155 D HN 0.743 nan 8.370 nan 0.000 0.503 156 E N 0.561 120.928 120.200 0.278 0.000 2.266 156 E HA 0.606 4.956 4.350 -0.000 0.000 0.268 156 E C -1.094 175.634 176.600 0.212 0.000 0.879 156 E CA -1.164 55.366 56.400 0.216 0.000 0.762 156 E CB 3.029 32.834 29.700 0.174 0.000 1.199 156 E HN -0.186 nan 8.360 nan 0.000 0.422 157 V N 2.966 122.920 119.914 0.066 0.000 2.487 157 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 157 V C -1.390 174.666 176.094 -0.064 0.000 1.028 157 V CA -0.722 61.603 62.300 0.041 0.000 0.860 157 V CB 0.945 32.729 31.823 -0.064 0.000 0.991 157 V HN 0.633 nan 8.190 nan 0.000 0.427 158 Y N 4.717 125.046 120.300 0.047 0.000 2.352 158 Y HA 0.671 5.221 4.550 -0.000 0.000 0.339 158 Y C 0.029 175.891 175.900 -0.064 0.000 0.992 158 Y CA -0.528 57.595 58.100 0.038 0.000 1.100 158 Y CB 1.870 40.407 38.460 0.128 0.000 1.192 158 Y HN 0.458 nan 8.280 nan 0.000 0.458 159 I N 4.955 125.576 120.570 0.085 0.000 2.406 159 I HA 0.571 4.741 4.170 -0.000 0.000 0.290 159 I C -0.768 175.367 176.117 0.031 0.000 0.999 159 I CA -0.907 60.407 61.300 0.023 0.000 1.124 159 I CB 1.406 39.415 38.000 0.015 0.000 1.289 159 I HN 0.380 nan 8.210 nan 0.000 0.441 160 V N 2.586 122.493 119.914 -0.012 0.000 3.130 160 V HA 1.107 5.227 4.120 -0.000 0.000 0.310 160 V C 0.008 176.096 176.094 -0.010 0.000 1.158 160 V CA 0.047 62.357 62.300 0.017 0.000 1.029 160 V CB 1.260 33.084 31.823 0.002 0.000 1.057 160 V HN 1.072 nan 8.190 nan 0.000 0.436 161 G N 0.582 109.391 108.800 0.014 0.000 2.295 161 G HA2 0.445 4.405 3.960 -0.000 0.000 0.195 161 G HA3 0.445 4.405 3.960 -0.000 0.000 0.195 161 G C -0.610 174.264 174.900 -0.043 0.000 1.269 161 G CA 0.490 45.577 45.100 -0.021 0.000 1.170 161 G HN 2.367 nan 8.290 nan 0.000 0.511 162 V N -2.884 116.968 119.914 -0.102 0.000 3.049 162 V HA 0.993 5.113 4.120 -0.000 0.000 0.309 162 V C 0.179 176.102 176.094 -0.284 0.000 1.148 162 V CA -0.035 62.168 62.300 -0.162 0.000 0.990 162 V CB 1.252 32.975 31.823 -0.168 0.000 1.039 162 V HN 2.674 nan 8.190 nan 0.000 0.430 163 A N 2.119 124.769 122.820 -0.283 0.000 2.312 163 A HA 0.756 5.076 4.320 -0.000 0.000 0.328 163 A C 0.673 178.221 177.584 -0.061 0.000 1.158 163 A CA -0.392 51.560 52.037 -0.142 0.000 0.821 163 A CB 1.261 20.198 19.000 -0.105 0.000 1.170 163 A HN 1.527 nan 8.150 nan 0.000 0.490 164 L N 1.211 122.409 121.223 -0.042 0.000 2.021 164 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 164 L C 2.216 179.031 176.870 -0.091 0.000 1.074 164 L CA 2.862 57.673 54.840 -0.050 0.000 0.760 164 L CB -0.362 41.676 42.059 -0.035 0.000 0.889 164 L HN 0.853 nan 8.230 nan 0.000 0.433 165 E N -2.505 117.618 120.200 -0.129 0.000 2.437 165 E HA -0.073 4.277 4.350 -0.000 0.000 0.189 165 E C 0.351 176.575 176.600 -0.626 0.000 1.054 165 E CA 0.242 56.451 56.400 -0.319 0.000 0.874 165 E CB -0.132 29.366 29.700 -0.336 0.000 1.011 165 E HN 0.592 nan 8.360 nan 0.000 0.474 166 Y N -0.459 119.724 120.300 -0.195 0.000 2.725 166 Y HA 0.097 4.647 4.550 -0.000 0.000 0.112 166 Y C 2.476 178.260 175.900 -0.192 0.000 0.888 166 Y CA 0.305 58.211 58.100 -0.323 0.000 1.840 166 Y CB -0.485 37.701 38.460 -0.456 0.000 1.177 166 Y HN 0.038 nan 8.280 nan 0.000 0.263 167 C N 0.217 119.549 119.300 0.054 0.000 2.413 167 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 167 C C 2.518 177.512 174.990 0.006 0.000 1.265 167 C CA 0.663 59.716 59.018 0.059 0.000 1.752 167 C CB -1.396 26.333 27.740 -0.018 0.000 1.998 167 C HN 0.437 nan 8.230 nan 0.000 0.489 168 V N 1.484 121.376 119.914 -0.037 0.000 2.237 168 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 168 V C 2.701 178.775 176.094 -0.034 0.000 1.046 168 V CA 2.278 64.558 62.300 -0.034 0.000 1.007 168 V CB -0.767 31.031 31.823 -0.042 0.000 0.638 168 V HN 0.553 nan 8.190 nan 0.000 0.445 169 K N 0.153 120.514 120.400 -0.065 0.000 2.044 169 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 169 K C 2.203 178.755 176.600 -0.079 0.000 1.049 169 K CA 1.842 58.075 56.287 -0.090 0.000 0.927 169 K CB -0.420 31.998 32.500 -0.137 0.000 0.713 169 K HN 0.425 nan 8.250 nan 0.000 0.443 170 A N 0.342 123.139 122.820 -0.037 0.000 1.908 170 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 170 A C 2.178 179.763 177.584 0.001 0.000 1.181 170 A CA 2.253 54.291 52.037 0.001 0.000 0.627 170 A CB -0.946 18.121 19.000 0.112 0.000 0.818 170 A HN 0.458 nan 8.150 nan 0.000 0.445 171 T N 0.076 114.658 114.554 0.046 0.000 2.777 171 T HA 0.065 4.415 4.350 -0.000 0.000 0.266 171 T C 2.242 176.978 174.700 0.059 0.000 1.040 171 T CA 1.372 63.553 62.100 0.135 0.000 1.141 171 T CB -0.407 68.548 68.868 0.144 0.000 0.868 171 T HN 0.589 nan 8.240 nan 0.000 0.444 172 A N 1.194 124.011 122.820 -0.003 0.000 1.877 172 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 172 A C 2.281 179.810 177.584 -0.091 0.000 1.186 172 A CA 1.234 53.249 52.037 -0.038 0.000 0.620 172 A CB -0.802 18.171 19.000 -0.045 0.000 0.822 172 A HN 0.496 nan 8.150 nan 0.000 0.443 173 I N -0.342 120.144 120.570 -0.139 0.000 2.142 173 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 173 I C 2.769 178.803 176.117 -0.137 0.000 1.078 173 I CA 1.497 62.677 61.300 -0.201 0.000 1.343 173 I CB -0.324 37.472 38.000 -0.339 0.000 1.046 173 I HN 0.252 nan 8.210 nan 0.000 0.405 174 S N 0.770 116.369 115.700 -0.167 0.000 2.365 174 S HA -0.285 4.185 4.470 -0.000 0.000 0.225 174 S C 2.239 176.516 174.600 -0.538 0.000 1.039 174 S CA 1.599 59.622 58.200 -0.295 0.000 1.033 174 S CB -0.550 62.402 63.200 -0.413 0.000 0.887 174 S HN 0.575 nan 8.310 nan 0.000 0.447 175 A N 1.646 124.100 122.820 -0.610 0.000 1.865 175 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 175 A C 2.407 180.008 177.584 0.028 0.000 1.191 175 A CA 2.026 53.871 52.037 -0.321 0.000 0.623 175 A CB -1.293 17.636 19.000 -0.118 0.000 0.826 175 A HN 0.561 nan 8.150 nan 0.000 0.444 176 A N -0.586 122.227 122.820 -0.011 0.000 1.908 176 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 176 A C 1.905 179.507 177.584 0.029 0.000 1.181 176 A CA 1.801 53.861 52.037 0.039 0.000 0.627 176 A CB -0.547 18.481 19.000 0.047 0.000 0.818 176 A HN 0.632 nan 8.150 nan 0.000 0.445 177 E N -0.895 119.311 120.200 0.011 0.000 2.418 177 E HA 0.022 4.372 4.350 -0.000 0.000 0.197 177 E C 0.930 177.520 176.600 -0.018 0.000 1.026 177 E CA 0.274 56.683 56.400 0.015 0.000 0.862 177 E CB -0.091 29.632 29.700 0.039 0.000 0.799 177 E HN 0.598 nan 8.360 nan 0.000 0.518 178 L N -0.516 120.687 121.223 -0.032 0.000 2.653 178 L HA 0.232 4.572 4.340 -0.000 0.000 0.231 178 L C 0.791 177.535 176.870 -0.211 0.000 1.153 178 L CA -0.063 54.739 54.840 -0.063 0.000 0.933 178 L CB 0.524 42.614 42.059 0.051 0.000 1.175 178 L HN 0.101 nan 8.230 nan 0.000 0.473 179 G N -0.171 108.553 108.800 -0.126 0.000 2.351 179 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.297 179 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.297 179 G C -0.471 174.282 174.900 -0.245 0.000 1.054 179 G CA -0.243 44.768 45.100 -0.148 0.000 1.123 179 G HN 0.283 nan 8.290 nan 0.000 0.512 180 Y N -0.811 119.486 120.300 -0.004 0.000 2.377 180 Y HA 0.472 5.022 4.550 -0.000 0.000 0.339 180 Y C 0.920 176.818 175.900 -0.003 0.000 1.011 180 Y CA -0.996 57.114 58.100 0.015 0.000 1.093 180 Y CB 1.462 39.943 38.460 0.035 0.000 1.201 180 Y HN 0.135 nan 8.280 nan 0.000 0.455 181 K N 2.688 123.183 120.400 0.160 0.000 2.315 181 K HA 0.090 4.410 4.320 -0.000 0.000 0.281 181 K C -0.874 175.736 176.600 0.017 0.000 1.086 181 K CA 0.332 56.660 56.287 0.068 0.000 1.042 181 K CB -0.113 32.420 32.500 0.056 0.000 0.949 181 K HN 0.664 nan 8.250 nan 0.000 0.450 182 T N 3.040 117.588 114.554 -0.011 0.000 2.771 182 T HA 0.252 4.602 4.350 -0.000 0.000 0.281 182 T C -0.562 174.061 174.700 -0.128 0.000 0.982 182 T CA -0.517 61.546 62.100 -0.061 0.000 0.978 182 T CB 1.622 70.487 68.868 -0.005 0.000 0.930 182 T HN 0.381 nan 8.240 nan 0.000 0.447 183 T N 2.472 116.879 114.554 -0.245 0.000 2.876 183 T HA 0.572 4.922 4.350 -0.000 0.000 0.289 183 T C -0.477 174.176 174.700 -0.078 0.000 1.014 183 T CA -0.574 61.402 62.100 -0.207 0.000 0.986 183 T CB 1.566 70.184 68.868 -0.417 0.000 1.021 183 T HN 0.321 nan 8.240 nan 0.000 0.458 184 V N 3.959 123.876 119.914 0.006 0.000 2.417 184 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 184 V C -0.407 175.757 176.094 0.116 0.000 1.024 184 V CA -0.826 61.508 62.300 0.056 0.000 0.861 184 V CB 1.420 33.260 31.823 0.029 0.000 0.985 184 V HN 0.717 nan 8.190 nan 0.000 0.436 185 L N 5.790 127.119 121.223 0.177 0.000 2.288 185 L HA 0.342 4.682 4.340 -0.000 0.000 0.283 185 L C 1.332 178.339 176.870 0.227 0.000 1.072 185 L CA -0.117 54.874 54.840 0.251 0.000 0.862 185 L CB 0.631 42.906 42.059 0.359 0.000 1.245 185 L HN 0.607 nan 8.230 nan 0.000 0.432 186 L N 1.171 122.476 121.223 0.137 0.000 2.021 186 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 186 L C 1.732 178.630 176.870 0.046 0.000 1.074 186 L CA 1.432 56.318 54.840 0.076 0.000 0.760 186 L CB -0.170 41.915 42.059 0.043 0.000 0.889 186 L HN 0.696 nan 8.230 nan 0.000 0.433 187 D N -0.786 119.621 120.400 0.013 0.000 2.203 187 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 187 D C 1.145 177.268 176.300 -0.295 0.000 0.997 187 D CA 1.525 55.415 54.000 -0.183 0.000 0.863 187 D CB -0.170 40.431 40.800 -0.333 0.000 0.928 187 D HN 0.416 nan 8.370 nan 0.000 0.458 188 Y N -0.369 119.949 120.300 0.029 0.000 2.746 188 Y HA 0.255 4.805 4.550 -0.000 0.000 0.312 188 Y C 0.640 176.542 175.900 0.005 0.000 1.117 188 Y CA -0.366 57.745 58.100 0.020 0.000 1.324 188 Y CB -0.074 38.404 38.460 0.031 0.000 1.173 188 Y HN -0.181 nan 8.280 nan 0.000 0.529 189 T N -2.221 112.384 114.554 0.085 0.000 2.865 189 T HA 0.781 5.131 4.350 -0.000 0.000 0.294 189 T C -0.782 173.924 174.700 0.009 0.000 1.119 189 T CA -1.122 61.003 62.100 0.042 0.000 1.007 189 T CB 2.848 71.737 68.868 0.034 0.000 1.225 189 T HN -0.079 nan 8.240 nan 0.000 0.515 190 R N 1.125 121.623 120.500 -0.003 0.000 2.535 190 R HA 0.517 4.857 4.340 -0.000 0.000 0.274 190 R C -3.202 173.093 176.300 -0.008 0.000 1.090 190 R CA -1.824 54.273 56.100 -0.005 0.000 0.930 190 R CB 2.220 32.520 30.300 -0.000 0.000 1.223 190 R HN 0.567 nan 8.270 nan 0.000 0.441 191 P HA 0.329 nan 4.420 nan 0.000 0.284 191 P C 0.796 178.120 177.300 0.039 0.000 1.253 191 P CA -0.492 62.616 63.100 0.013 0.000 0.800 191 P CB 1.134 32.838 31.700 0.007 0.000 0.961 192 I N 0.611 121.229 120.570 0.080 0.000 2.286 192 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 192 I C 1.434 177.615 176.117 0.106 0.000 1.115 192 I CA 1.386 62.755 61.300 0.115 0.000 1.392 192 I CB -0.099 38.019 38.000 0.196 0.000 1.065 192 I HN 0.384 nan 8.210 nan 0.000 0.418 193 S N 1.459 117.219 115.700 0.099 0.000 2.465 193 S HA -0.042 4.428 4.470 -0.000 0.000 0.280 193 S C 1.174 175.794 174.600 0.033 0.000 1.232 193 S CA -0.549 57.690 58.200 0.065 0.000 1.066 193 S CB 0.268 63.499 63.200 0.052 0.000 0.929 193 S HN 0.387 nan 8.310 nan 0.000 0.494 194 D N 3.314 123.729 120.400 0.024 0.000 2.350 194 D HA -0.140 4.500 4.640 -0.000 0.000 0.216 194 D C 0.211 176.515 176.300 0.006 0.000 0.968 194 D CA 0.231 54.239 54.000 0.012 0.000 0.894 194 D CB -0.290 40.514 40.800 0.007 0.000 0.909 194 D HN 0.533 nan 8.370 nan 0.000 0.520 195 D N 1.838 122.242 120.400 0.007 0.000 2.346 195 D HA 0.076 4.716 4.640 -0.000 0.000 0.260 195 D C -2.232 174.068 176.300 -0.000 0.000 1.252 195 D CA -1.996 52.005 54.000 0.002 0.000 0.895 195 D CB 1.252 42.052 40.800 0.001 0.000 1.097 195 D HN 0.033 nan 8.370 nan 0.000 0.489 196 P HA 0.218 nan 4.420 nan 0.000 0.214 196 P C -0.256 177.041 177.300 -0.005 0.000 1.826 196 P CA 0.076 63.174 63.100 -0.003 0.000 0.977 196 P CB 0.517 32.215 31.700 -0.002 0.000 1.930 197 E N -0.711 119.485 120.200 -0.007 0.000 2.662 197 E HA -0.012 4.338 4.350 -0.000 0.000 0.205 197 E C 1.263 177.855 176.600 -0.013 0.000 1.003 197 E CA 0.167 56.562 56.400 -0.008 0.000 1.685 197 E CB -0.477 29.219 29.700 -0.007 0.000 2.386 197 E HN -0.159 nan 8.360 nan 0.000 1.092 198 V N 1.768 121.673 119.914 -0.015 0.000 2.392 198 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 198 V C 2.272 178.346 176.094 -0.033 0.000 1.059 198 V CA 1.991 64.276 62.300 -0.026 0.000 1.051 198 V CB -0.495 31.314 31.823 -0.023 0.000 0.658 198 V HN 0.363 nan 8.190 nan 0.000 0.455 199 I N 0.719 121.275 120.570 -0.023 0.000 2.248 199 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 199 I C 2.189 178.294 176.117 -0.020 0.000 1.107 199 I CA 1.575 62.861 61.300 -0.022 0.000 1.373 199 I CB -0.387 37.605 38.000 -0.013 0.000 1.055 199 I HN 0.420 nan 8.210 nan 0.000 0.418 200 N N 0.569 119.259 118.700 -0.016 0.000 2.333 200 N HA -0.072 4.668 4.740 -0.000 0.000 0.178 200 N C 1.622 177.123 175.510 -0.015 0.000 1.018 200 N CA 0.837 53.880 53.050 -0.012 0.000 0.882 200 N CB -0.149 38.334 38.487 -0.008 0.000 0.984 200 N HN 0.360 nan 8.380 nan 0.000 0.434 201 K N 0.537 120.925 120.400 -0.021 0.000 2.148 201 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 201 K C 1.799 178.380 176.600 -0.032 0.000 1.050 201 K CA 0.651 56.924 56.287 -0.024 0.000 0.942 201 K CB 0.047 32.529 32.500 -0.029 0.000 0.724 201 K HN -0.015 nan 8.250 nan 0.000 0.446 202 V N 1.604 121.490 119.914 -0.046 0.000 2.323 202 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 202 V C 2.316 178.390 176.094 -0.033 0.000 1.041 202 V CA 1.520 63.786 62.300 -0.057 0.000 1.025 202 V CB -0.355 31.421 31.823 -0.078 0.000 0.656 202 V HN 0.273 nan 8.190 nan 0.000 0.451 203 K N -0.130 120.257 120.400 -0.022 0.000 2.103 203 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 203 K C 2.163 178.764 176.600 0.002 0.000 1.048 203 K CA 1.985 58.267 56.287 -0.008 0.000 0.930 203 K CB -0.025 32.473 32.500 -0.004 0.000 0.716 203 K HN 0.527 nan 8.250 nan 0.000 0.444 204 E N 0.202 120.403 120.200 0.002 0.000 2.051 204 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 204 E C 1.828 178.444 176.600 0.027 0.000 0.979 204 E CA 0.810 57.217 56.400 0.012 0.000 0.803 204 E CB 0.127 29.831 29.700 0.007 0.000 0.761 204 E HN 0.249 nan 8.360 nan 0.000 0.451 205 E N 0.299 120.514 120.200 0.025 0.000 2.171 205 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 205 E C 2.013 178.675 176.600 0.104 0.000 0.997 205 E CA 0.766 57.202 56.400 0.060 0.000 0.810 205 E CB 0.020 29.733 29.700 0.022 0.000 0.738 205 E HN 0.266 nan 8.360 nan 0.000 0.467 206 L N 0.292 121.538 121.223 0.040 0.000 2.027 206 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 206 L C 2.485 179.402 176.870 0.079 0.000 1.074 206 L CA 1.256 56.115 54.840 0.032 0.000 0.745 206 L CB -0.218 41.838 42.059 -0.005 0.000 0.898 206 L HN -0.017 nan 8.230 nan 0.000 0.433 207 K N -0.018 120.416 120.400 0.057 0.000 2.211 207 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 207 K C 2.121 178.752 176.600 0.052 0.000 1.050 207 K CA 1.051 57.365 56.287 0.046 0.000 0.945 207 K CB -0.197 32.319 32.500 0.027 0.000 0.732 207 K HN 0.274 nan 8.250 nan 0.000 0.451 208 A N 0.940 123.803 122.820 0.071 0.000 2.019 208 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 208 A C 1.036 178.599 177.584 -0.036 0.000 1.164 208 A CA 1.328 53.378 52.037 0.023 0.000 0.644 208 A CB -0.474 18.541 19.000 0.025 0.000 0.805 208 A HN 0.299 nan 8.150 nan 0.000 0.449 209 H N -1.044 118.020 119.070 -0.010 0.000 2.519 209 H HA 0.220 4.776 4.556 -0.000 0.000 0.289 209 H C 0.876 176.198 175.328 -0.010 0.000 1.040 209 H CA 0.236 56.278 56.048 -0.010 0.000 1.165 209 H CB -0.086 29.668 29.762 -0.012 0.000 1.462 209 H HN 0.548 nan 8.280 nan 0.000 0.555 210 N N 0.127 118.874 118.700 0.077 0.000 2.900 210 N HA -0.208 4.532 4.740 -0.000 0.000 0.240 210 N C -0.500 175.033 175.510 0.038 0.000 0.953 210 N CA 0.347 53.421 53.050 0.040 0.000 0.950 210 N CB -1.006 37.495 38.487 0.023 0.000 1.102 210 N HN 0.318 nan 8.380 nan 0.000 0.593 211 I N 2.401 123.001 120.570 0.051 0.000 2.683 211 I HA -0.068 4.102 4.170 -0.000 0.000 0.286 211 I C 0.805 176.929 176.117 0.013 0.000 1.175 211 I CA 0.064 61.377 61.300 0.021 0.000 1.429 211 I CB 0.350 38.357 38.000 0.012 0.000 1.371 211 I HN 0.169 nan 8.210 nan 0.000 0.569 212 N N 6.732 125.430 118.700 -0.003 0.000 2.399 212 N HA 0.302 5.042 4.740 -0.000 0.000 0.295 212 N C -1.068 174.448 175.510 0.010 0.000 1.048 212 N CA -0.630 52.423 53.050 0.006 0.000 0.886 212 N CB 2.034 40.526 38.487 0.008 0.000 1.185 212 N HN 0.254 nan 8.380 nan 0.000 0.487 213 V N 2.218 122.146 119.914 0.024 0.000 2.250 213 V HA 0.218 4.338 4.120 -0.000 0.000 0.268 213 V C 0.505 176.628 176.094 0.048 0.000 1.043 213 V CA -0.839 61.481 62.300 0.034 0.000 0.814 213 V CB 0.288 32.126 31.823 0.024 0.000 1.072 213 V HN 0.614 nan 8.190 nan 0.000 0.451 214 V N 0.128 120.086 119.914 0.072 0.000 3.134 214 V HA 0.588 4.708 4.120 -0.000 0.000 0.313 214 V C 0.858 177.011 176.094 0.098 0.000 1.069 214 V CA -0.421 61.929 62.300 0.084 0.000 1.048 214 V CB 1.484 33.368 31.823 0.102 0.000 1.119 214 V HN 0.474 nan 8.190 nan 0.000 0.461 215 D N 0.298 120.749 120.400 0.085 0.000 2.087 215 D HA 0.072 4.712 4.640 -0.000 0.000 0.201 215 D C 0.759 177.135 176.300 0.127 0.000 0.980 215 D CA 1.490 55.536 54.000 0.076 0.000 0.849 215 D CB 0.147 40.972 40.800 0.042 0.000 1.001 215 D HN 0.651 nan 8.370 nan 0.000 0.452 216 K N 0.000 120.484 120.400 0.141 0.000 2.780 216 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 216 K CA 0.000 56.427 56.287 0.234 0.000 0.838 216 K CB 0.000 32.594 32.500 0.157 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543