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 1d2a_1_A DATA FIRST_RESID 5 DATA SEQUENCE PKISVAFIAL GNFCRSPMAE AIFKHEVEKA NLENRFNKID SFGTSNYHVG DATA SEQUENCE ESPDHRTVSI CKQHGVKINH KGKQIKTKHF DEYDYIIGMD ESNINNLKKI DATA SEQUENCE QPEGSKAKVC LFGDWNTNDG TVQTIIEDPW YGDIQDFEYN FKQITYFSKQ DATA SEQUENCE FLKKEL 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.278 177.300 -0.037 0.000 1.155 5 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 5 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 6 K N 1.819 122.198 120.400 -0.036 0.000 2.455 6 K HA 0.341 4.660 4.320 -0.002 0.000 0.269 6 K C 0.755 177.330 176.600 -0.041 0.000 0.972 6 K CA -0.102 56.149 56.287 -0.060 0.000 0.938 6 K CB 0.476 32.973 32.500 -0.005 0.000 0.931 6 K HN 0.566 nan 8.250 nan 0.000 0.507 7 I N -2.539 117.982 120.570 -0.082 0.000 2.693 7 I HA 0.412 4.581 4.170 -0.002 0.000 0.303 7 I C -0.625 175.631 176.117 0.230 0.000 1.025 7 I CA -0.733 60.611 61.300 0.074 0.000 1.086 7 I CB 2.285 40.379 38.000 0.158 0.000 1.268 7 I HN 0.237 nan 8.210 nan 0.000 0.440 8 S N 3.423 119.280 115.700 0.262 0.000 2.473 8 S HA 0.704 5.173 4.470 -0.002 0.000 0.307 8 S C -0.470 174.383 174.600 0.421 0.000 1.094 8 S CA -0.560 57.825 58.200 0.308 0.000 1.070 8 S CB 1.966 65.211 63.200 0.075 0.000 1.019 8 S HN 0.465 nan 8.310 nan 0.000 0.480 9 V N 2.091 122.204 119.914 0.332 0.000 2.656 9 V HA 0.864 4.983 4.120 -0.002 0.000 0.307 9 V C -0.330 175.541 176.094 -0.373 0.000 1.051 9 V CA -0.726 61.519 62.300 -0.093 0.000 0.893 9 V CB 1.686 33.165 31.823 -0.574 0.000 0.999 9 V HN 0.963 nan 8.190 nan 0.000 0.426 10 A N 4.213 126.607 122.820 -0.709 0.000 2.343 10 A HA 0.879 5.198 4.320 -0.002 0.000 0.308 10 A C -1.201 175.909 177.584 -0.790 0.000 1.092 10 A CA -0.365 51.174 52.037 -0.829 0.000 0.751 10 A CB 0.777 19.048 19.000 -1.214 0.000 1.203 10 A HN 0.627 nan 8.150 nan 0.000 0.452 11 F N 2.241 121.945 119.950 -0.410 0.000 2.405 11 F HA 0.608 5.134 4.527 -0.002 0.000 0.355 11 F C 0.175 175.842 175.800 -0.222 0.000 1.121 11 F CA -0.147 57.630 58.000 -0.372 0.000 1.112 11 F CB 1.408 40.146 39.000 -0.437 0.000 1.126 11 F HN 0.327 nan 8.300 nan 0.000 0.481 12 I N 3.164 123.731 120.570 -0.006 0.000 2.534 12 I HA 0.627 4.796 4.170 -0.002 0.000 0.288 12 I C -0.165 175.992 176.117 0.067 0.000 1.077 12 I CA -0.392 60.935 61.300 0.044 0.000 1.051 12 I CB 1.739 39.750 38.000 0.017 0.000 1.234 12 I HN 0.747 nan 8.210 nan 0.000 0.425 13 A N 4.583 127.455 122.820 0.086 0.000 3.884 13 A HA 0.646 4.965 4.320 -0.002 0.000 0.170 13 A C 0.242 177.887 177.584 0.101 0.000 0.825 13 A CA -0.232 51.859 52.037 0.089 0.000 0.978 13 A CB 0.173 19.222 19.000 0.081 0.000 1.566 13 A HN 0.582 nan 8.150 nan 0.000 0.770 14 L N -1.116 120.166 121.223 0.098 0.000 2.276 14 L HA 0.392 4.731 4.340 -0.002 0.000 0.194 14 L C 2.013 178.957 176.870 0.124 0.000 1.099 14 L CA 2.386 57.284 54.840 0.097 0.000 0.800 14 L CB -0.538 41.563 42.059 0.071 0.000 0.994 14 L HN 0.639 nan 8.230 nan 0.000 0.475 15 G N -1.533 107.353 108.800 0.142 0.000 2.939 15 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.210 15 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.210 15 G C 0.575 175.638 174.900 0.272 0.000 1.160 15 G CA 0.307 45.549 45.100 0.236 0.000 0.770 15 G HN 0.608 nan 8.290 nan 0.000 0.543 16 N N -1.466 117.357 118.700 0.204 0.000 2.716 16 N HA -0.253 4.486 4.740 -0.002 0.000 0.250 16 N C 0.328 175.990 175.510 0.254 0.000 1.033 16 N CA 0.519 53.685 53.050 0.194 0.000 0.727 16 N CB -0.639 37.989 38.487 0.236 0.000 0.950 16 N HN 0.343 nan 8.380 nan 0.000 0.541 17 F N -1.218 118.712 119.950 -0.035 0.000 2.577 17 F HA 0.320 4.845 4.527 -0.002 0.000 0.282 17 F C 1.808 177.598 175.800 -0.017 0.000 0.957 17 F CA 0.592 58.509 58.000 -0.139 0.000 1.168 17 F CB 0.174 38.828 39.000 -0.577 0.000 0.958 17 F HN 0.273 nan 8.300 nan 0.000 0.702 18 C N 0.366 119.729 119.300 0.105 0.000 2.877 18 C HA 0.203 4.662 4.460 -0.002 0.000 0.273 18 C C 2.554 177.567 174.990 0.038 0.000 1.717 18 C CA 0.251 59.336 59.018 0.111 0.000 1.786 18 C CB -0.692 27.153 27.740 0.176 0.000 1.687 18 C HN 0.278 nan 8.230 nan 0.000 0.748 19 R N 2.189 122.692 120.500 0.005 0.000 2.062 19 R HA -0.070 4.269 4.340 -0.002 0.000 0.226 19 R C 2.336 178.592 176.300 -0.074 0.000 1.125 19 R CA 1.825 57.905 56.100 -0.033 0.000 0.966 19 R CB -0.519 29.775 30.300 -0.010 0.000 0.861 19 R HN 0.672 nan 8.270 nan 0.000 0.433 20 S N 1.015 116.682 115.700 -0.054 0.000 2.368 20 S HA -0.013 4.456 4.470 -0.002 0.000 0.225 20 S C -0.963 173.503 174.600 -0.224 0.000 1.030 20 S CA 0.717 58.858 58.200 -0.100 0.000 0.999 20 S CB -1.139 62.044 63.200 -0.029 0.000 0.844 20 S HN 0.112 nan 8.310 nan 0.000 0.459 21 P HA 0.012 nan 4.420 nan 0.000 0.219 21 P C 1.793 178.930 177.300 -0.272 0.000 1.150 21 P CA 0.859 63.724 63.100 -0.391 0.000 0.814 21 P CB -0.133 31.380 31.700 -0.312 0.000 0.787 22 M N -0.532 118.955 119.600 -0.189 0.000 2.132 22 M HA -0.108 4.371 4.480 -0.002 0.000 0.263 22 M C 1.916 178.054 176.300 -0.271 0.000 1.065 22 M CA 2.019 57.227 55.300 -0.154 0.000 1.122 22 M CB -0.428 32.134 32.600 -0.063 0.000 1.365 22 M HN -0.108 nan 8.290 nan 0.000 0.411 23 A N 0.177 122.771 122.820 -0.377 0.000 1.902 23 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 23 A C 1.997 179.055 177.584 -0.876 0.000 1.181 23 A CA 1.985 53.605 52.037 -0.695 0.000 0.623 23 A CB -0.944 17.486 19.000 -0.949 0.000 0.818 23 A HN 0.735 nan 8.150 nan 0.000 0.443 24 E N 0.051 119.913 120.200 -0.564 0.000 2.077 24 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 24 E C 2.114 178.620 176.600 -0.157 0.000 0.989 24 E CA 1.093 57.346 56.400 -0.245 0.000 0.800 24 E CB -0.264 29.327 29.700 -0.181 0.000 0.746 24 E HN 0.504 nan 8.360 nan 0.000 0.452 25 A N 1.215 123.924 122.820 -0.185 0.000 1.873 25 A HA -0.120 4.199 4.320 -0.002 0.000 0.215 25 A C 2.206 179.732 177.584 -0.097 0.000 1.186 25 A CA 1.248 53.220 52.037 -0.108 0.000 0.616 25 A CB -0.574 18.369 19.000 -0.095 0.000 0.823 25 A HN 0.334 nan 8.150 nan 0.000 0.442 26 I N -2.048 118.413 120.570 -0.182 0.000 2.252 26 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 26 I C 2.329 178.378 176.117 -0.114 0.000 1.102 26 I CA 1.316 62.488 61.300 -0.213 0.000 1.385 26 I CB -0.282 37.454 38.000 -0.440 0.000 1.064 26 I HN 0.414 nan 8.210 nan 0.000 0.414 27 F N 1.997 121.770 119.950 -0.296 0.000 2.134 27 F HA -0.226 4.300 4.527 -0.001 0.000 0.299 27 F C 2.432 178.105 175.800 -0.212 0.000 1.097 27 F CA 1.731 59.584 58.000 -0.245 0.000 1.264 27 F CB -0.239 38.612 39.000 -0.247 0.000 1.001 27 F HN -0.153 nan 8.300 nan 0.000 0.479 28 K N -1.148 119.189 120.400 -0.104 0.000 2.063 28 K HA -0.275 4.044 4.320 -0.002 0.000 0.208 28 K C 2.065 178.560 176.600 -0.174 0.000 1.048 28 K CA 1.803 57.989 56.287 -0.168 0.000 0.928 28 K CB -0.550 31.919 32.500 -0.052 0.000 0.713 28 K HN 0.409 nan 8.250 nan 0.000 0.442 29 H N 1.072 120.031 119.070 -0.186 0.000 2.353 29 H HA -0.065 4.490 4.556 -0.002 0.000 0.300 29 H C 1.770 176.988 175.328 -0.184 0.000 1.090 29 H CA 1.569 57.530 56.048 -0.145 0.000 1.327 29 H CB 0.320 30.026 29.762 -0.094 0.000 1.383 29 H HN 0.122 nan 8.280 nan 0.000 0.508 30 E N -0.060 120.007 120.200 -0.222 0.000 2.107 30 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 30 E C 2.572 178.953 176.600 -0.365 0.000 0.982 30 E CA 0.793 57.023 56.400 -0.284 0.000 0.809 30 E CB -0.277 29.269 29.700 -0.257 0.000 0.756 30 E HN 0.359 nan 8.360 nan 0.000 0.459 31 V N 1.795 121.400 119.914 -0.516 0.000 2.295 31 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 31 V C 2.184 178.118 176.094 -0.266 0.000 1.049 31 V CA 1.982 63.992 62.300 -0.483 0.000 1.024 31 V CB -0.423 30.966 31.823 -0.724 0.000 0.648 31 V HN 0.252 nan 8.190 nan 0.000 0.447 32 E N -0.287 119.759 120.200 -0.257 0.000 2.031 32 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 32 E C 2.349 178.833 176.600 -0.195 0.000 0.994 32 E CA 1.122 57.409 56.400 -0.189 0.000 0.800 32 E CB -0.188 29.401 29.700 -0.185 0.000 0.752 32 E HN 0.396 nan 8.360 nan 0.000 0.447 33 K N 0.373 120.605 120.400 -0.279 0.000 2.103 33 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 33 K C 1.912 178.424 176.600 -0.145 0.000 1.048 33 K CA 1.176 57.324 56.287 -0.233 0.000 0.930 33 K CB -0.272 32.053 32.500 -0.291 0.000 0.716 33 K HN 0.108 nan 8.250 nan 0.000 0.444 34 A N 1.209 123.944 122.820 -0.142 0.000 2.208 34 A HA -0.038 4.281 4.320 -0.002 0.000 0.209 34 A C 0.080 177.631 177.584 -0.056 0.000 1.161 34 A CA 0.143 52.127 52.037 -0.088 0.000 0.782 34 A CB -0.223 18.727 19.000 -0.084 0.000 0.816 34 A HN 0.409 nan 8.150 nan 0.000 0.477 35 N N -1.365 117.296 118.700 -0.065 0.000 2.754 35 N HA -0.144 4.595 4.740 -0.002 0.000 0.248 35 N C 0.039 175.548 175.510 -0.001 0.000 1.093 35 N CA 1.094 54.123 53.050 -0.035 0.000 0.699 35 N CB -1.616 36.855 38.487 -0.027 0.000 1.016 35 N HN 0.567 nan 8.380 nan 0.000 0.552 36 L N -0.186 121.046 121.223 0.015 0.000 3.014 36 L HA 0.156 4.495 4.340 -0.002 0.000 0.263 36 L C 1.591 178.572 176.870 0.185 0.000 1.207 36 L CA -0.206 54.691 54.840 0.096 0.000 1.017 36 L CB 0.170 42.317 42.059 0.146 0.000 1.360 36 L HN 0.074 nan 8.230 nan 0.000 0.560 37 E N 1.227 121.489 120.200 0.104 0.000 2.219 37 E HA -0.252 4.097 4.350 -0.002 0.000 0.198 37 E C 1.492 178.197 176.600 0.175 0.000 0.998 37 E CA 1.786 58.265 56.400 0.132 0.000 0.818 37 E CB -0.108 29.619 29.700 0.046 0.000 0.741 37 E HN 0.740 nan 8.360 nan 0.000 0.477 38 N N 0.317 119.086 118.700 0.116 0.000 2.396 38 N HA -0.108 4.631 4.740 -0.002 0.000 0.180 38 N C 1.468 177.012 175.510 0.058 0.000 1.028 38 N CA 0.444 53.540 53.050 0.076 0.000 0.893 38 N CB 0.097 38.609 38.487 0.041 0.000 0.967 38 N HN -0.048 nan 8.380 nan 0.000 0.440 39 R N -0.393 120.141 120.500 0.056 0.000 2.299 39 R HA 0.156 4.495 4.340 -0.002 0.000 0.197 39 R C -0.511 175.574 176.300 -0.359 0.000 0.971 39 R CA 0.234 56.243 56.100 -0.152 0.000 1.030 39 R CB -0.334 29.813 30.300 -0.254 0.000 0.932 39 R HN 0.292 nan 8.270 nan 0.000 0.477 40 F N -0.416 119.577 119.950 0.071 0.000 2.508 40 F HA 0.314 4.840 4.527 -0.002 0.000 0.325 40 F C 1.421 177.265 175.800 0.073 0.000 1.090 40 F CA -0.912 57.146 58.000 0.095 0.000 0.945 40 F CB 1.514 40.580 39.000 0.111 0.000 1.156 40 F HN -0.184 nan 8.300 nan 0.000 0.463 41 N N 1.435 120.286 118.700 0.252 0.000 2.433 41 N HA 0.161 4.900 4.740 -0.002 0.000 0.213 41 N C -0.588 175.027 175.510 0.174 0.000 1.032 41 N CA 0.041 53.184 53.050 0.155 0.000 1.047 41 N CB 0.455 38.993 38.487 0.084 0.000 1.293 41 N HN 0.476 nan 8.380 nan 0.000 0.524 42 K N 0.714 121.222 120.400 0.180 0.000 2.207 42 K HA 0.503 4.822 4.320 -0.002 0.000 0.255 42 K C -1.135 175.630 176.600 0.274 0.000 0.941 42 K CA -0.448 55.957 56.287 0.196 0.000 0.825 42 K CB 2.688 35.282 32.500 0.156 0.000 1.119 42 K HN 0.218 nan 8.250 nan 0.000 0.430 43 I N 2.384 123.077 120.570 0.205 0.000 2.497 43 I HA 0.256 4.425 4.170 -0.002 0.000 0.284 43 I C -0.974 175.191 176.117 0.079 0.000 1.060 43 I CA -0.433 60.951 61.300 0.140 0.000 1.071 43 I CB 1.540 39.620 38.000 0.133 0.000 1.216 43 I HN 0.590 nan 8.210 nan 0.000 0.442 44 D N 3.377 123.767 120.400 -0.018 0.000 2.636 44 D HA 0.624 5.263 4.640 -0.002 0.000 0.275 44 D C -0.974 175.126 176.300 -0.333 0.000 1.130 44 D CA -0.333 53.559 54.000 -0.181 0.000 1.031 44 D CB 2.492 43.162 40.800 -0.218 0.000 1.451 44 D HN 0.433 nan 8.370 nan 0.000 0.505 45 S N -0.311 115.052 115.700 -0.561 0.000 2.540 45 S HA 0.793 5.262 4.470 -0.002 0.000 0.275 45 S C -1.451 172.716 174.600 -0.722 0.000 1.123 45 S CA -0.685 57.230 58.200 -0.474 0.000 0.907 45 S CB 1.217 64.196 63.200 -0.369 0.000 1.081 45 S HN 0.354 nan 8.310 nan 0.000 0.476 46 F N 0.187 120.094 119.950 -0.071 0.000 2.675 46 F HA 0.881 5.407 4.527 -0.001 0.000 0.324 46 F C 0.711 176.530 175.800 0.032 0.000 1.106 46 F CA -0.578 57.422 58.000 -0.001 0.000 0.970 46 F CB 1.953 40.905 39.000 -0.079 0.000 1.385 46 F HN 0.996 nan 8.300 nan 0.000 0.489 47 G N -0.847 108.132 108.800 0.297 0.000 2.519 47 G HA2 0.478 4.437 3.960 -0.002 0.000 0.307 47 G HA3 0.478 4.437 3.960 -0.002 0.000 0.307 47 G C 0.174 175.182 174.900 0.180 0.000 1.266 47 G CA -0.303 44.919 45.100 0.203 0.000 0.970 47 G HN 0.737 nan 8.290 nan 0.000 0.481 48 T N -1.877 112.760 114.554 0.139 0.000 2.951 48 T HA 0.066 4.415 4.350 -0.002 0.000 0.268 48 T C 1.550 176.316 174.700 0.110 0.000 1.073 48 T CA 1.097 63.269 62.100 0.120 0.000 1.134 48 T CB -0.134 68.796 68.868 0.104 0.000 0.884 48 T HN 0.850 nan 8.240 nan 0.000 0.479 49 S N 2.322 118.090 115.700 0.114 0.000 2.687 49 S HA 0.364 4.833 4.470 -0.002 0.000 0.283 49 S C 0.742 175.415 174.600 0.122 0.000 1.170 49 S CA -0.591 57.672 58.200 0.105 0.000 1.008 49 S CB 1.052 64.306 63.200 0.091 0.000 1.026 49 S HN 0.418 nan 8.310 nan 0.000 0.541 50 N N 0.835 119.595 118.700 0.100 0.000 2.230 50 N HA -0.008 4.731 4.740 -0.002 0.000 0.202 50 N C 0.703 176.224 175.510 0.018 0.000 1.119 50 N CA -0.136 52.956 53.050 0.070 0.000 0.851 50 N CB -0.824 37.687 38.487 0.040 0.000 0.990 50 N HN 0.692 nan 8.380 nan 0.000 0.497 51 Y N 1.238 121.470 120.300 -0.112 0.000 2.256 51 Y HA -0.156 4.393 4.550 -0.002 0.000 0.288 51 Y C 1.096 176.703 175.900 -0.488 0.000 1.155 51 Y CA 1.724 59.639 58.100 -0.308 0.000 1.203 51 Y CB 0.051 38.268 38.460 -0.406 0.000 0.980 51 Y HN 0.318 nan 8.280 nan 0.000 0.530 52 H N -1.754 117.261 119.070 -0.092 0.000 2.662 52 H HA 0.235 4.790 4.556 -0.002 0.000 0.268 52 H C 0.027 175.339 175.328 -0.026 0.000 1.152 52 H CA -0.195 55.766 56.048 -0.145 0.000 1.072 52 H CB -0.118 29.566 29.762 -0.130 0.000 1.660 52 H HN -0.131 nan 8.280 nan 0.000 0.584 53 V N 1.066 121.009 119.914 0.048 0.000 2.644 53 V HA 0.010 4.129 4.120 -0.002 0.000 0.305 53 V C 1.506 177.616 176.094 0.027 0.000 1.053 53 V CA 1.927 64.258 62.300 0.053 0.000 1.186 53 V CB 0.619 32.460 31.823 0.030 0.000 0.895 53 V HN 0.891 nan 8.190 nan 0.000 0.490 54 G N 3.899 112.716 108.800 0.028 0.000 2.205 54 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.261 54 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.261 54 G C 0.046 174.969 174.900 0.039 0.000 0.980 54 G CA 0.328 45.435 45.100 0.013 0.000 0.632 54 G HN 0.699 nan 8.290 nan 0.000 0.533 55 E N 0.752 121.011 120.200 0.098 0.000 2.242 55 E HA 0.596 4.945 4.350 -0.002 0.000 0.275 55 E C 0.113 176.828 176.600 0.192 0.000 1.002 55 E CA -0.374 56.129 56.400 0.171 0.000 0.841 55 E CB 1.366 31.236 29.700 0.283 0.000 1.109 55 E HN 0.118 nan 8.360 nan 0.000 0.394 56 S N 2.296 118.093 115.700 0.163 0.000 2.593 56 S HA 0.172 4.641 4.470 -0.002 0.000 0.269 56 S C -2.108 172.546 174.600 0.091 0.000 1.334 56 S CA -1.136 57.129 58.200 0.109 0.000 1.015 56 S CB 0.297 63.539 63.200 0.070 0.000 0.912 56 S HN 0.324 nan 8.310 nan 0.000 0.541 57 P HA 0.041 nan 4.420 nan 0.000 0.271 57 P C -0.352 176.574 177.300 -0.624 0.000 1.233 57 P CA -0.506 62.392 63.100 -0.337 0.000 0.789 57 P CB 0.298 31.885 31.700 -0.187 0.000 0.951 58 D N 0.986 120.666 120.400 -1.201 0.000 2.583 58 D HA -0.129 4.510 4.640 -0.002 0.000 0.232 58 D C 1.495 177.575 176.300 -0.367 0.000 1.128 58 D CA 0.354 53.868 54.000 -0.811 0.000 0.859 58 D CB 0.480 40.982 40.800 -0.497 0.000 1.169 58 D HN 0.560 nan 8.370 nan 0.000 0.481 59 H N 4.776 123.701 119.070 -0.241 0.000 2.457 59 H HA -0.134 4.421 4.556 -0.002 0.000 0.297 59 H C 1.286 176.440 175.328 -0.289 0.000 1.092 59 H CA 1.103 57.034 56.048 -0.196 0.000 1.309 59 H CB -0.055 29.637 29.762 -0.116 0.000 1.382 59 H HN 0.440 nan 8.280 nan 0.000 0.535 60 R N 0.047 119.873 120.500 -1.123 0.000 2.115 60 R HA -0.010 4.329 4.340 -0.002 0.000 0.226 60 R C 2.438 178.273 176.300 -0.776 0.000 1.100 60 R CA 1.388 56.787 56.100 -1.168 0.000 0.980 60 R CB -0.037 29.118 30.300 -1.909 0.000 0.875 60 R HN 0.272 nan 8.270 nan 0.000 0.445 61 T N 0.450 114.676 114.554 -0.547 0.000 2.857 61 T HA -0.058 4.291 4.350 -0.002 0.000 0.266 61 T C 1.893 176.532 174.700 -0.102 0.000 1.048 61 T CA 1.025 63.069 62.100 -0.093 0.000 1.139 61 T CB 0.021 68.894 68.868 0.010 0.000 0.874 61 T HN -0.026 nan 8.240 nan 0.000 0.455 62 V N 1.105 120.925 119.914 -0.157 0.000 2.307 62 V HA -0.147 3.972 4.120 -0.002 0.000 0.245 62 V C 2.692 178.730 176.094 -0.093 0.000 1.045 62 V CA 1.701 63.943 62.300 -0.096 0.000 1.024 62 V CB -0.729 31.046 31.823 -0.080 0.000 0.651 62 V HN 0.404 nan 8.190 nan 0.000 0.449 63 S N -0.056 115.561 115.700 -0.139 0.000 2.356 63 S HA -0.139 4.330 4.470 -0.002 0.000 0.223 63 S C 1.950 176.473 174.600 -0.127 0.000 1.032 63 S CA 1.416 59.538 58.200 -0.130 0.000 1.005 63 S CB -0.298 62.807 63.200 -0.159 0.000 0.867 63 S HN 0.369 nan 8.310 nan 0.000 0.449 64 I N 1.323 121.821 120.570 -0.120 0.000 2.208 64 I HA -0.187 3.981 4.170 -0.002 0.000 0.245 64 I C 2.484 178.551 176.117 -0.084 0.000 1.097 64 I CA 0.813 62.061 61.300 -0.086 0.000 1.363 64 I CB -1.721 36.293 38.000 0.024 0.000 1.051 64 I HN 0.356 nan 8.210 nan 0.000 0.413 65 C N 0.700 120.001 119.300 0.003 0.000 2.462 65 C HA -0.142 4.317 4.460 -0.002 0.000 0.278 65 C C 2.816 177.791 174.990 -0.026 0.000 1.253 65 C CA 0.552 59.609 59.018 0.065 0.000 1.713 65 C CB -0.778 27.001 27.740 0.065 0.000 2.049 65 C HN 0.452 nan 8.230 nan 0.000 0.477 66 K N 0.290 120.657 120.400 -0.056 0.000 2.063 66 K HA -0.222 4.097 4.320 -0.002 0.000 0.208 66 K C 2.041 178.571 176.600 -0.118 0.000 1.048 66 K CA 1.561 57.805 56.287 -0.071 0.000 0.928 66 K CB -0.345 32.115 32.500 -0.067 0.000 0.713 66 K HN 0.621 nan 8.250 nan 0.000 0.442 67 Q N -0.592 119.101 119.800 -0.180 0.000 2.291 67 Q HA -0.150 4.189 4.340 -0.002 0.000 0.206 67 Q C 0.724 176.465 176.000 -0.433 0.000 0.976 67 Q CA 1.212 56.838 55.803 -0.296 0.000 0.875 67 Q CB -0.008 28.513 28.738 -0.362 0.000 0.927 67 Q HN 0.486 nan 8.270 nan 0.000 0.450 68 H N -1.763 117.128 119.070 -0.298 0.000 2.542 68 H HA 0.239 4.794 4.556 -0.002 0.000 0.283 68 H C 0.641 175.874 175.328 -0.159 0.000 1.059 68 H CA 0.286 56.160 56.048 -0.289 0.000 1.162 68 H CB 0.944 30.359 29.762 -0.579 0.000 1.539 68 H HN 0.314 nan 8.280 nan 0.000 0.543 69 G N 1.020 109.789 108.800 -0.050 0.000 2.249 69 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.273 69 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.273 69 G C -0.223 174.638 174.900 -0.065 0.000 1.036 69 G CA 0.475 45.561 45.100 -0.022 0.000 0.824 69 G HN 0.255 nan 8.290 nan 0.000 0.504 70 V N 0.361 120.203 119.914 -0.120 0.000 2.370 70 V HA 0.337 4.456 4.120 -0.002 0.000 0.279 70 V C 0.825 176.894 176.094 -0.042 0.000 1.029 70 V CA -0.770 61.406 62.300 -0.207 0.000 0.870 70 V CB 1.562 33.278 31.823 -0.178 0.000 0.984 70 V HN 0.364 nan 8.190 nan 0.000 0.451 71 K N 4.567 124.977 120.400 0.016 0.000 2.350 71 K HA 0.520 4.839 4.320 -0.002 0.000 0.279 71 K C -0.544 176.060 176.600 0.007 0.000 1.027 71 K CA 0.091 56.390 56.287 0.021 0.000 0.969 71 K CB 0.975 33.500 32.500 0.041 0.000 0.954 71 K HN 0.630 nan 8.250 nan 0.000 0.474 72 I N 2.338 122.910 120.570 0.002 0.000 2.610 72 I HA 0.278 4.447 4.170 -0.002 0.000 0.289 72 I C -1.789 174.337 176.117 0.014 0.000 1.163 72 I CA -0.459 60.839 61.300 -0.002 0.000 1.044 72 I CB 1.497 39.486 38.000 -0.019 0.000 1.251 72 I HN 0.598 nan 8.210 nan 0.000 0.424 73 N N 5.730 124.451 118.700 0.036 0.000 2.572 73 N HA 0.366 5.105 4.740 -0.002 0.000 0.287 73 N C -2.007 173.572 175.510 0.115 0.000 1.136 73 N CA -0.431 52.651 53.050 0.053 0.000 0.900 73 N CB 1.398 39.905 38.487 0.033 0.000 1.484 73 N HN 0.861 nan 8.380 nan 0.000 0.526 74 H N 1.191 120.246 119.070 -0.025 0.000 3.042 74 H HA 0.487 5.042 4.556 -0.002 0.000 0.346 74 H C -1.524 173.801 175.328 -0.006 0.000 1.294 74 H CA -0.467 55.563 56.048 -0.030 0.000 1.141 74 H CB 1.120 30.850 29.762 -0.053 0.000 1.872 74 H HN 0.132 nan 8.280 nan 0.000 0.541 75 K N 1.925 121.964 120.400 -0.602 0.000 2.397 75 K HA 0.406 4.725 4.320 -0.002 0.000 0.253 75 K C -0.113 176.220 176.600 -0.446 0.000 0.932 75 K CA -0.387 55.706 56.287 -0.325 0.000 0.795 75 K CB 1.779 34.172 32.500 -0.178 0.000 1.159 75 K HN 0.885 nan 8.250 nan 0.000 0.424 76 G N 2.180 110.944 108.800 -0.060 0.000 2.287 76 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.235 76 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.235 76 G C -0.325 174.605 174.900 0.050 0.000 1.258 76 G CA 0.306 45.463 45.100 0.094 0.000 0.884 76 G HN 0.447 nan 8.290 nan 0.000 0.518 77 K N 0.928 121.410 120.400 0.136 0.000 2.523 77 K HA 0.312 4.631 4.320 -0.002 0.000 0.257 77 K C -0.658 176.151 176.600 0.349 0.000 0.932 77 K CA -0.722 55.688 56.287 0.206 0.000 0.812 77 K CB 2.055 34.671 32.500 0.194 0.000 1.326 77 K HN 0.614 nan 8.250 nan 0.000 0.433 78 Q N 3.694 123.683 119.800 0.315 0.000 2.230 78 Q HA 0.319 4.658 4.340 -0.002 0.000 0.253 78 Q C -0.331 175.825 176.000 0.260 0.000 0.919 78 Q CA -0.654 55.310 55.803 0.269 0.000 0.908 78 Q CB 1.271 30.104 28.738 0.158 0.000 1.245 78 Q HN 0.712 nan 8.270 nan 0.000 0.437 79 I N 2.723 123.393 120.570 0.166 0.000 3.003 79 I HA -0.056 4.113 4.170 -0.002 0.000 0.294 79 I C -0.732 175.375 176.117 -0.018 0.000 1.237 79 I CA 0.820 62.127 61.300 0.012 0.000 1.417 79 I CB 0.343 38.357 38.000 0.023 0.000 1.340 79 I HN 0.649 nan 8.210 nan 0.000 0.594 80 K N 3.769 124.029 120.400 -0.233 0.000 2.435 80 K HA 0.294 4.613 4.320 -0.002 0.000 0.251 80 K C 0.709 177.178 176.600 -0.219 0.000 0.954 80 K CA -0.447 55.613 56.287 -0.378 0.000 0.820 80 K CB 1.941 34.002 32.500 -0.732 0.000 1.292 80 K HN 0.647 nan 8.250 nan 0.000 0.436 81 T N -0.600 113.934 114.554 -0.034 0.000 2.803 81 T HA -0.228 4.121 4.350 -0.002 0.000 0.269 81 T C 1.504 176.295 174.700 0.151 0.000 1.052 81 T CA 1.429 63.615 62.100 0.143 0.000 1.136 81 T CB -0.256 68.636 68.868 0.040 0.000 0.864 81 T HN 0.671 nan 8.240 nan 0.000 0.467 82 K N 1.215 121.582 120.400 -0.055 0.000 2.280 82 K HA -0.141 4.178 4.320 -0.002 0.000 0.202 82 K C 1.772 178.386 176.600 0.024 0.000 1.047 82 K CA 1.475 57.743 56.287 -0.032 0.000 0.942 82 K CB -0.694 31.750 32.500 -0.094 0.000 0.739 82 K HN 0.510 nan 8.250 nan 0.000 0.457 83 H N -0.378 118.685 119.070 -0.011 0.000 2.489 83 H HA -0.059 4.496 4.556 -0.002 0.000 0.295 83 H C 1.082 176.370 175.328 -0.066 0.000 1.082 83 H CA 1.093 57.105 56.048 -0.061 0.000 1.295 83 H CB -0.136 29.395 29.762 -0.386 0.000 1.380 83 H HN 0.192 nan 8.280 nan 0.000 0.548 84 F N 0.167 120.198 119.950 0.135 0.000 2.604 84 F HA -0.090 4.437 4.527 -0.001 0.000 0.298 84 F C 1.571 177.410 175.800 0.065 0.000 1.131 84 F CA 0.710 58.765 58.000 0.090 0.000 1.457 84 F CB 0.342 39.362 39.000 0.034 0.000 1.095 84 F HN 0.184 nan 8.300 nan 0.000 0.574 85 D N -1.004 119.505 120.400 0.182 0.000 2.423 85 D HA -0.021 4.618 4.640 -0.002 0.000 0.208 85 D C 1.803 178.120 176.300 0.027 0.000 1.068 85 D CA 0.331 54.385 54.000 0.091 0.000 0.860 85 D CB 0.235 41.073 40.800 0.062 0.000 0.992 85 D HN 0.314 nan 8.370 nan 0.000 0.504 86 E N -0.490 119.717 120.200 0.011 0.000 2.076 86 E HA -0.049 4.300 4.350 -0.002 0.000 0.190 86 E C -0.198 176.194 176.600 -0.347 0.000 0.979 86 E CA 0.629 56.922 56.400 -0.180 0.000 0.807 86 E CB 0.356 29.915 29.700 -0.234 0.000 0.761 86 E HN 0.137 nan 8.360 nan 0.000 0.454 87 Y N 0.430 120.733 120.300 0.005 0.000 2.361 87 Y HA 0.179 4.728 4.550 -0.002 0.000 0.332 87 Y C 0.848 176.740 175.900 -0.014 0.000 1.101 87 Y CA -0.747 57.351 58.100 -0.003 0.000 1.137 87 Y CB 1.346 39.775 38.460 -0.052 0.000 1.207 87 Y HN -0.073 nan 8.280 nan 0.000 0.463 88 D N 1.163 121.653 120.400 0.150 0.000 2.194 88 D HA -0.102 4.537 4.640 -0.002 0.000 0.204 88 D C -0.614 175.565 176.300 -0.202 0.000 0.964 88 D CA 1.544 55.526 54.000 -0.029 0.000 0.846 88 D CB 0.242 41.041 40.800 -0.002 0.000 0.962 88 D HN 0.406 nan 8.370 nan 0.000 0.490 89 Y N -0.190 120.180 120.300 0.116 0.000 2.406 89 Y HA 0.465 5.015 4.550 -0.002 0.000 0.340 89 Y C -0.127 175.701 175.900 -0.120 0.000 0.975 89 Y CA -0.647 57.486 58.100 0.055 0.000 1.056 89 Y CB 2.111 40.621 38.460 0.084 0.000 1.210 89 Y HN -0.290 nan 8.280 nan 0.000 0.448 90 I N 5.321 125.905 120.570 0.023 0.000 2.420 90 I HA 0.386 4.555 4.170 -0.002 0.000 0.282 90 I C -0.989 175.075 176.117 -0.089 0.000 1.019 90 I CA -0.400 60.803 61.300 -0.162 0.000 1.130 90 I CB 0.985 38.865 38.000 -0.199 0.000 1.262 90 I HN 0.497 nan 8.210 nan 0.000 0.454 91 I N 5.797 126.220 120.570 -0.246 0.000 2.330 91 I HA 0.410 4.579 4.170 -0.002 0.000 0.289 91 I C 0.867 176.970 176.117 -0.025 0.000 1.001 91 I CA -0.301 60.916 61.300 -0.137 0.000 1.193 91 I CB 1.474 39.211 38.000 -0.438 0.000 1.345 91 I HN 0.521 nan 8.210 nan 0.000 0.461 92 G N 5.359 114.206 108.800 0.079 0.000 2.502 92 G HA2 0.393 4.352 3.960 -0.002 0.000 0.305 92 G HA3 0.393 4.352 3.960 -0.002 0.000 0.305 92 G C 0.593 175.593 174.900 0.166 0.000 1.190 92 G CA -0.544 44.620 45.100 0.106 0.000 0.933 92 G HN 0.457 nan 8.290 nan 0.000 0.503 93 M N -0.140 119.552 119.600 0.152 0.000 2.556 93 M HA 0.191 4.670 4.480 -0.002 0.000 0.264 93 M C 0.375 176.772 176.300 0.161 0.000 1.163 93 M CA 0.762 56.170 55.300 0.181 0.000 1.186 93 M CB -0.749 31.932 32.600 0.134 0.000 1.321 93 M HN 0.722 nan 8.290 nan 0.000 0.485 94 D N -1.199 119.275 120.400 0.123 0.000 2.566 94 D HA 0.218 4.857 4.640 -0.002 0.000 0.254 94 D C 0.531 176.884 176.300 0.089 0.000 1.090 94 D CA -0.512 53.551 54.000 0.106 0.000 1.034 94 D CB 0.913 41.771 40.800 0.097 0.000 1.434 94 D HN -0.153 nan 8.370 nan 0.000 0.509 95 E N -0.136 120.109 120.200 0.074 0.000 2.160 95 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 95 E C 1.844 178.479 176.600 0.059 0.000 0.991 95 E CA 1.737 58.174 56.400 0.061 0.000 0.810 95 E CB -0.266 29.464 29.700 0.050 0.000 0.742 95 E HN 0.600 nan 8.360 nan 0.000 0.466 96 S N 0.801 116.538 115.700 0.061 0.000 2.423 96 S HA -0.145 4.324 4.470 -0.002 0.000 0.231 96 S C 1.625 176.264 174.600 0.065 0.000 1.014 96 S CA 1.249 59.484 58.200 0.058 0.000 0.965 96 S CB -0.457 62.778 63.200 0.058 0.000 0.785 96 S HN 0.267 nan 8.310 nan 0.000 0.495 97 N N 1.386 120.130 118.700 0.074 0.000 2.106 97 N HA 0.001 4.740 4.740 -0.002 0.000 0.188 97 N C 1.568 177.128 175.510 0.085 0.000 1.029 97 N CA 1.470 54.569 53.050 0.082 0.000 0.848 97 N CB -0.255 38.285 38.487 0.090 0.000 1.007 97 N HN 0.273 nan 8.380 nan 0.000 0.423 98 I N 1.741 122.359 120.570 0.080 0.000 2.226 98 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 98 I C 2.225 178.383 176.117 0.068 0.000 1.100 98 I CA 1.158 62.505 61.300 0.078 0.000 1.374 98 I CB -1.601 36.439 38.000 0.067 0.000 1.057 98 I HN 0.338 nan 8.210 nan 0.000 0.413 99 N N 1.408 120.142 118.700 0.056 0.000 2.043 99 N HA -0.241 4.497 4.740 -0.002 0.000 0.193 99 N C 1.554 177.092 175.510 0.046 0.000 1.037 99 N CA 1.723 54.799 53.050 0.043 0.000 0.851 99 N CB -0.042 38.467 38.487 0.037 0.000 1.027 99 N HN 0.326 nan 8.380 nan 0.000 0.422 100 N N 1.028 119.763 118.700 0.058 0.000 2.084 100 N HA -0.081 4.657 4.740 -0.002 0.000 0.190 100 N C 2.016 177.578 175.510 0.086 0.000 1.030 100 N CA 0.695 53.783 53.050 0.064 0.000 0.849 100 N CB -0.529 38.000 38.487 0.071 0.000 1.012 100 N HN 0.318 nan 8.380 nan 0.000 0.423 101 L N 1.114 122.411 121.223 0.123 0.000 2.046 101 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 101 L C 2.198 179.146 176.870 0.130 0.000 1.077 101 L CA 1.110 56.076 54.840 0.210 0.000 0.747 101 L CB -0.238 41.960 42.059 0.232 0.000 0.896 101 L HN 0.112 nan 8.230 nan 0.000 0.432 102 K N 0.102 120.545 120.400 0.072 0.000 2.211 102 K HA -0.155 4.164 4.320 -0.002 0.000 0.203 102 K C 2.036 178.612 176.600 -0.040 0.000 1.050 102 K CA 1.039 57.334 56.287 0.013 0.000 0.945 102 K CB 0.001 32.513 32.500 0.021 0.000 0.732 102 K HN 0.283 nan 8.250 nan 0.000 0.451 103 K N 0.393 120.780 120.400 -0.021 0.000 2.305 103 K HA 0.069 4.388 4.320 -0.002 0.000 0.199 103 K C 1.888 178.441 176.600 -0.078 0.000 1.047 103 K CA 0.514 56.778 56.287 -0.039 0.000 0.976 103 K CB 0.222 32.715 32.500 -0.011 0.000 0.765 103 K HN 0.077 nan 8.250 nan 0.000 0.474 104 I N 0.336 120.849 120.570 -0.096 0.000 2.731 104 I HA -0.099 4.070 4.170 -0.002 0.000 0.260 104 I C 1.030 176.871 176.117 -0.462 0.000 1.138 104 I CA 0.036 61.240 61.300 -0.159 0.000 1.461 104 I CB 0.160 38.160 38.000 0.000 0.000 1.128 104 I HN 0.135 nan 8.210 nan 0.000 0.438 105 Q N 3.918 123.298 119.800 -0.701 0.000 2.264 105 Q HA 0.025 4.364 4.340 -0.002 0.000 0.296 105 Q C -2.209 173.457 176.000 -0.557 0.000 1.103 105 Q CA -1.227 53.910 55.803 -1.109 0.000 0.967 105 Q CB 0.440 28.765 28.738 -0.689 0.000 1.090 105 Q HN 0.059 nan 8.270 nan 0.000 0.379 106 P HA 0.015 nan 4.420 nan 0.000 0.271 106 P C -0.923 176.282 177.300 -0.157 0.000 1.220 106 P CA -0.099 62.861 63.100 -0.234 0.000 0.768 106 P CB 0.670 32.275 31.700 -0.159 0.000 0.848 107 E N 1.806 121.941 120.200 -0.108 0.000 2.452 107 E HA 0.130 4.479 4.350 -0.002 0.000 0.261 107 E C 1.521 178.093 176.600 -0.047 0.000 0.987 107 E CA 1.349 57.707 56.400 -0.070 0.000 0.926 107 E CB 0.065 29.732 29.700 -0.054 0.000 0.934 107 E HN 0.806 nan 8.360 nan 0.000 0.452 108 G N 2.709 111.490 108.800 -0.031 0.000 2.184 108 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.264 108 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.264 108 G C 0.357 175.256 174.900 -0.001 0.000 0.975 108 G CA 0.612 45.702 45.100 -0.016 0.000 0.642 108 G HN 0.630 nan 8.290 nan 0.000 0.536 109 S N -0.116 115.587 115.700 0.005 0.000 2.580 109 S HA 0.502 4.971 4.470 -0.002 0.000 0.274 109 S C 1.375 176.014 174.600 0.063 0.000 1.329 109 S CA 0.396 58.627 58.200 0.051 0.000 1.036 109 S CB 1.770 65.031 63.200 0.103 0.000 0.919 109 S HN 0.896 nan 8.310 nan 0.000 0.515 110 K N 1.594 122.032 120.400 0.063 0.000 2.148 110 K HA 0.052 4.371 4.320 -0.002 0.000 0.204 110 K C 0.823 177.445 176.600 0.038 0.000 1.050 110 K CA 0.925 57.233 56.287 0.035 0.000 0.942 110 K CB -0.603 31.907 32.500 0.016 0.000 0.724 110 K HN 0.743 nan 8.250 nan 0.000 0.446 111 A N 2.143 125.024 122.820 0.103 0.000 2.567 111 A HA -0.036 4.283 4.320 -0.002 0.000 0.240 111 A C -0.345 177.286 177.584 0.078 0.000 1.053 111 A CA 0.122 52.219 52.037 0.099 0.000 0.755 111 A CB -0.047 19.055 19.000 0.170 0.000 0.978 111 A HN 0.478 nan 8.150 nan 0.000 0.507 112 K N 3.525 123.921 120.400 -0.006 0.000 2.268 112 K HA 0.445 4.764 4.320 -0.002 0.000 0.276 112 K C -1.014 175.652 176.600 0.109 0.000 1.080 112 K CA -0.440 55.855 56.287 0.014 0.000 0.910 112 K CB 0.619 33.058 32.500 -0.101 0.000 1.163 112 K HN 0.407 nan 8.250 nan 0.000 0.465 113 V N 5.566 125.557 119.914 0.128 0.000 2.488 113 V HA 0.211 4.330 4.120 -0.002 0.000 0.277 113 V C -0.023 176.148 176.094 0.130 0.000 1.046 113 V CA -0.335 62.051 62.300 0.144 0.000 0.986 113 V CB 0.024 31.950 31.823 0.171 0.000 0.989 113 V HN 1.041 nan 8.190 nan 0.000 0.475 114 C N 4.466 123.859 119.300 0.155 0.000 3.311 114 C HA 0.692 5.151 4.460 -0.002 0.000 0.325 114 C C -0.737 174.356 174.990 0.172 0.000 1.352 114 C CA -1.269 57.833 59.018 0.140 0.000 1.308 114 C CB 0.972 28.794 27.740 0.137 0.000 1.619 114 C HN 0.626 nan 8.230 nan 0.000 0.469 115 L N 1.537 122.838 121.223 0.130 0.000 2.326 115 L HA 0.377 4.715 4.340 -0.002 0.000 0.278 115 L C 0.796 177.857 176.870 0.318 0.000 1.092 115 L CA -0.722 54.218 54.840 0.166 0.000 0.810 115 L CB 0.355 42.459 42.059 0.075 0.000 1.153 115 L HN 0.829 nan 8.230 nan 0.000 0.439 116 F N 2.615 122.683 119.950 0.196 0.000 2.171 116 F HA -0.146 4.380 4.527 -0.002 0.000 0.300 116 F C 1.821 177.539 175.800 -0.137 0.000 1.090 116 F CA 0.869 59.036 58.000 0.280 0.000 1.293 116 F CB 0.258 39.440 39.000 0.303 0.000 1.013 116 F HN 0.760 nan 8.300 nan 0.000 0.486 117 G N -0.611 108.011 108.800 -0.296 0.000 2.653 117 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.212 117 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.212 117 G C 0.890 175.503 174.900 -0.477 0.000 1.138 117 G CA 0.632 45.178 45.100 -0.922 0.000 0.782 117 G HN 0.276 nan 8.290 nan 0.000 0.535 118 D N -0.445 119.816 120.400 -0.232 0.000 2.310 118 D HA -0.036 4.602 4.640 -0.002 0.000 0.212 118 D C 1.379 177.449 176.300 -0.384 0.000 0.965 118 D CA 0.383 54.190 54.000 -0.322 0.000 0.879 118 D CB -0.029 40.481 40.800 -0.483 0.000 0.921 118 D HN 0.517 nan 8.370 nan 0.000 0.510 119 W N 1.235 122.418 121.300 -0.194 0.000 3.330 119 W HA 0.159 4.818 4.660 -0.002 0.000 0.348 119 W C 0.737 177.244 176.519 -0.021 0.000 1.205 119 W CA -0.744 56.562 57.345 -0.066 0.000 1.841 119 W CB -0.503 28.996 29.460 0.066 0.000 1.084 119 W HN -0.130 nan 8.180 nan 0.000 0.665 120 N N 0.679 119.383 118.700 0.006 0.000 2.482 120 N HA -0.040 4.699 4.740 -0.002 0.000 0.260 120 N C 1.310 176.977 175.510 0.262 0.000 1.236 120 N CA 0.888 54.106 53.050 0.280 0.000 0.938 120 N CB 1.289 39.865 38.487 0.149 0.000 1.128 120 N HN -0.062 nan 8.380 nan 0.000 0.448 121 T N -1.337 113.439 114.554 0.369 0.000 3.057 121 T HA 0.090 4.439 4.350 -0.002 0.000 0.254 121 T C 0.105 174.896 174.700 0.152 0.000 1.094 121 T CA -0.089 62.155 62.100 0.240 0.000 1.088 121 T CB -0.182 68.861 68.868 0.292 0.000 0.934 121 T HN 0.640 nan 8.240 nan 0.000 0.497 122 N N 2.477 121.261 118.700 0.140 0.000 2.747 122 N HA -0.130 4.609 4.740 -0.002 0.000 0.249 122 N C -0.211 175.338 175.510 0.065 0.000 1.107 122 N CA 1.182 54.281 53.050 0.082 0.000 0.707 122 N CB -1.567 36.956 38.487 0.060 0.000 1.054 122 N HN 0.832 nan 8.380 nan 0.000 0.555 123 D N -1.024 119.418 120.400 0.071 0.000 2.340 123 D HA 0.244 4.882 4.640 -0.002 0.000 0.217 123 D C 1.438 177.751 176.300 0.022 0.000 1.081 123 D CA 0.802 54.837 54.000 0.058 0.000 0.842 123 D CB -0.182 40.675 40.800 0.096 0.000 0.934 123 D HN 0.485 nan 8.370 nan 0.000 0.511 124 G N -0.186 108.614 108.800 0.001 0.000 2.217 124 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.246 124 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.246 124 G C 1.271 176.140 174.900 -0.051 0.000 0.990 124 G CA 0.621 45.715 45.100 -0.011 0.000 0.627 124 G HN 0.368 nan 8.290 nan 0.000 0.522 125 T N -0.210 114.270 114.554 -0.123 0.000 2.684 125 T HA 0.225 4.574 4.350 -0.002 0.000 0.267 125 T C 1.243 175.795 174.700 -0.247 0.000 1.036 125 T CA 2.178 64.150 62.100 -0.213 0.000 1.148 125 T CB -0.267 68.370 68.868 -0.385 0.000 0.863 125 T HN 1.640 nan 8.240 nan 0.000 0.436 126 V N -1.662 118.060 119.914 -0.320 0.000 3.147 126 V HA 0.604 4.722 4.120 -0.002 0.000 0.306 126 V C -1.272 174.821 176.094 -0.002 0.000 1.209 126 V CA -1.565 60.614 62.300 -0.201 0.000 1.023 126 V CB 2.156 33.651 31.823 -0.547 0.000 1.059 126 V HN 0.031 nan 8.190 nan 0.000 0.435 127 Q N 0.252 120.151 119.800 0.165 0.000 2.306 127 Q HA 0.419 4.758 4.340 -0.002 0.000 0.241 127 Q C 0.977 177.151 176.000 0.290 0.000 0.948 127 Q CA 0.235 56.160 55.803 0.203 0.000 0.886 127 Q CB 1.591 30.471 28.738 0.236 0.000 1.227 127 Q HN 0.899 nan 8.270 nan 0.000 0.457 128 T N 0.769 115.468 114.554 0.241 0.000 2.777 128 T HA -0.002 4.347 4.350 -0.002 0.000 0.266 128 T C 0.733 175.565 174.700 0.220 0.000 1.040 128 T CA 0.708 62.939 62.100 0.218 0.000 1.141 128 T CB 0.194 69.107 68.868 0.075 0.000 0.868 128 T HN 0.343 nan 8.240 nan 0.000 0.444 129 I N 2.163 122.846 120.570 0.189 0.000 2.416 129 I HA 0.248 4.417 4.170 -0.002 0.000 0.288 129 I C 0.102 176.346 176.117 0.210 0.000 1.051 129 I CA -0.671 60.734 61.300 0.174 0.000 1.375 129 I CB 0.557 38.631 38.000 0.124 0.000 1.407 129 I HN 0.174 nan 8.210 nan 0.000 0.516 130 I N 6.564 127.261 120.570 0.211 0.000 2.269 130 I HA 0.138 4.307 4.170 -0.002 0.000 0.293 130 I C 0.692 176.882 176.117 0.122 0.000 1.106 130 I CA -0.357 61.047 61.300 0.173 0.000 1.248 130 I CB 0.085 38.201 38.000 0.194 0.000 1.444 130 I HN 0.504 nan 8.210 nan 0.000 0.497 131 E N 4.281 124.549 120.200 0.113 0.000 2.373 131 E HA 0.004 4.353 4.350 -0.002 0.000 0.267 131 E C -0.266 176.356 176.600 0.036 0.000 1.032 131 E CA -0.436 56.013 56.400 0.081 0.000 0.889 131 E CB 0.854 30.602 29.700 0.082 0.000 0.984 131 E HN 0.366 nan 8.360 nan 0.000 0.425 132 D N 3.865 124.296 120.400 0.051 0.000 2.412 132 D HA -0.016 4.623 4.640 -0.002 0.000 0.257 132 D C -1.431 174.867 176.300 -0.004 0.000 1.217 132 D CA -1.596 52.427 54.000 0.039 0.000 0.897 132 D CB 0.881 41.747 40.800 0.110 0.000 1.132 132 D HN 0.206 nan 8.370 nan 0.000 0.493 133 P HA -0.014 nan 4.420 nan 0.000 0.251 133 P C 1.731 178.917 177.300 -0.189 0.000 1.223 133 P CA -0.144 62.728 63.100 -0.381 0.000 0.796 133 P CB -0.009 30.997 31.700 -1.156 0.000 1.068 134 W N 1.430 122.645 121.300 -0.141 0.000 2.290 134 W HA -0.264 4.395 4.660 -0.002 0.000 0.323 134 W C 0.866 177.370 176.519 -0.025 0.000 1.260 134 W CA 1.390 58.727 57.345 -0.013 0.000 1.266 134 W CB -1.130 28.245 29.460 -0.141 0.000 1.149 134 W HN -0.039 nan 8.180 nan 0.000 0.482 135 Y N 0.461 120.674 120.300 -0.145 0.000 2.529 135 Y HA 0.119 4.668 4.550 -0.002 0.000 0.290 135 Y C 1.950 177.775 175.900 -0.126 0.000 1.177 135 Y CA 0.331 58.303 58.100 -0.214 0.000 1.305 135 Y CB -0.401 38.072 38.460 0.022 0.000 1.047 135 Y HN -0.120 nan 8.280 nan 0.000 0.522 136 G N -0.112 108.711 108.800 0.038 0.000 2.773 136 G HA2 0.314 4.273 3.960 -0.002 0.000 0.186 136 G HA3 0.314 4.273 3.960 -0.002 0.000 0.186 136 G C -1.021 173.918 174.900 0.065 0.000 1.411 136 G CA -0.320 44.811 45.100 0.051 0.000 1.054 136 G HN 0.234 nan 8.290 nan 0.000 0.579 137 D N -2.336 118.122 120.400 0.097 0.000 2.553 137 D HA 0.337 4.976 4.640 -0.002 0.000 0.249 137 D C 1.143 177.570 176.300 0.211 0.000 1.062 137 D CA -0.922 53.141 54.000 0.104 0.000 1.085 137 D CB 1.602 42.431 40.800 0.049 0.000 1.350 137 D HN 0.214 nan 8.370 nan 0.000 0.575 138 I N -0.609 120.028 120.570 0.112 0.000 2.530 138 I HA -0.247 3.922 4.170 -0.002 0.000 0.257 138 I C 1.590 177.814 176.117 0.178 0.000 1.179 138 I CA 1.268 62.635 61.300 0.113 0.000 1.440 138 I CB 0.055 38.024 38.000 -0.051 0.000 1.087 138 I HN 0.285 nan 8.210 nan 0.000 0.440 139 Q N 0.413 120.289 119.800 0.127 0.000 2.297 139 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 139 Q C 1.591 177.676 176.000 0.141 0.000 0.962 139 Q CA 1.245 57.114 55.803 0.109 0.000 0.879 139 Q CB -0.277 28.495 28.738 0.057 0.000 0.947 139 Q HN 0.550 nan 8.270 nan 0.000 0.462 140 D N -1.165 119.321 120.400 0.143 0.000 2.194 140 D HA -0.075 4.564 4.640 -0.002 0.000 0.204 140 D C 1.404 177.732 176.300 0.047 0.000 0.964 140 D CA 0.588 54.632 54.000 0.073 0.000 0.846 140 D CB -0.056 40.732 40.800 -0.020 0.000 0.962 140 D HN 0.252 nan 8.370 nan 0.000 0.490 141 F N 1.376 121.358 119.950 0.053 0.000 2.146 141 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 141 F C 2.510 178.359 175.800 0.081 0.000 1.096 141 F CA 0.819 58.845 58.000 0.043 0.000 1.275 141 F CB -0.233 38.757 39.000 -0.017 0.000 1.008 141 F HN -0.141 nan 8.300 nan 0.000 0.480 142 E N -0.258 120.100 120.200 0.265 0.000 2.085 142 E HA -0.292 4.057 4.350 -0.002 0.000 0.194 142 E C 2.076 178.799 176.600 0.205 0.000 0.994 142 E CA 1.524 58.044 56.400 0.200 0.000 0.801 142 E CB -0.760 29.028 29.700 0.147 0.000 0.743 142 E HN 0.477 nan 8.360 nan 0.000 0.453 143 Y N 0.865 121.202 120.300 0.062 0.000 2.293 143 Y HA -0.113 4.435 4.550 -0.002 0.000 0.291 143 Y C 1.744 177.639 175.900 -0.010 0.000 1.137 143 Y CA 1.736 59.845 58.100 0.015 0.000 1.202 143 Y CB -0.258 38.197 38.460 -0.009 0.000 0.990 143 Y HN 0.105 nan 8.280 nan 0.000 0.537 144 N N -0.137 118.562 118.700 -0.002 0.000 2.120 144 N HA -0.227 4.512 4.740 -0.002 0.000 0.188 144 N C 1.794 177.209 175.510 -0.158 0.000 1.024 144 N CA 1.556 54.544 53.050 -0.103 0.000 0.852 144 N CB -1.018 37.434 38.487 -0.058 0.000 1.003 144 N HN 0.448 nan 8.380 nan 0.000 0.424 145 F N 2.211 122.052 119.950 -0.181 0.000 2.095 145 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 145 F C 2.395 178.000 175.800 -0.324 0.000 1.104 145 F CA 1.675 59.533 58.000 -0.237 0.000 1.232 145 F CB -0.112 38.746 39.000 -0.237 0.000 0.987 145 F HN -0.041 nan 8.300 nan 0.000 0.475 146 K N 0.002 120.333 120.400 -0.116 0.000 2.032 146 K HA -0.255 4.064 4.320 -0.002 0.000 0.209 146 K C 2.041 178.341 176.600 -0.500 0.000 1.048 146 K CA 2.043 58.179 56.287 -0.252 0.000 0.927 146 K CB -0.261 32.097 32.500 -0.238 0.000 0.712 146 K HN 0.453 nan 8.250 nan 0.000 0.441 147 Q N 0.324 119.711 119.800 -0.688 0.000 2.050 147 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 147 Q C 2.271 177.688 176.000 -0.972 0.000 0.980 147 Q CA 1.746 56.991 55.803 -0.931 0.000 0.840 147 Q CB -0.161 28.125 28.738 -0.754 0.000 0.898 147 Q HN 0.354 nan 8.270 nan 0.000 0.424 148 I N 0.537 120.757 120.570 -0.584 0.000 2.208 148 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 148 I C 2.226 178.073 176.117 -0.450 0.000 1.097 148 I CA 1.210 62.263 61.300 -0.412 0.000 1.363 148 I CB -0.325 37.513 38.000 -0.270 0.000 1.051 148 I HN 0.237 nan 8.210 nan 0.000 0.413 149 T N -0.293 113.942 114.554 -0.532 0.000 2.708 149 T HA -0.261 4.088 4.350 -0.002 0.000 0.266 149 T C 1.775 176.305 174.700 -0.284 0.000 1.037 149 T CA 1.592 63.442 62.100 -0.418 0.000 1.146 149 T CB -0.466 68.136 68.868 -0.443 0.000 0.865 149 T HN 0.340 nan 8.240 nan 0.000 0.435 150 Y N 0.890 120.906 120.300 -0.474 0.000 2.128 150 Y HA -0.130 4.419 4.550 -0.002 0.000 0.284 150 Y C 1.905 177.652 175.900 -0.255 0.000 1.154 150 Y CA 1.364 59.235 58.100 -0.382 0.000 1.149 150 Y CB -0.544 37.607 38.460 -0.515 0.000 0.976 150 Y HN 0.284 nan 8.280 nan 0.000 0.505 151 F N -1.351 118.443 119.950 -0.260 0.000 2.234 151 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 151 F C 2.529 178.078 175.800 -0.417 0.000 1.087 151 F CA 0.598 58.300 58.000 -0.496 0.000 1.340 151 F CB -0.422 37.849 39.000 -1.216 0.000 1.031 151 F HN -0.043 nan 8.300 nan 0.000 0.500 152 S N 0.558 116.185 115.700 -0.121 0.000 2.353 152 S HA -0.204 4.265 4.470 -0.002 0.000 0.222 152 S C 1.870 176.543 174.600 0.121 0.000 1.035 152 S CA 1.356 59.704 58.200 0.246 0.000 1.025 152 S CB -0.263 63.027 63.200 0.150 0.000 0.902 152 S HN 0.329 nan 8.310 nan 0.000 0.440 153 K N 0.758 121.127 120.400 -0.051 0.000 2.057 153 K HA -0.077 4.242 4.320 -0.002 0.000 0.207 153 K C 2.466 179.039 176.600 -0.045 0.000 1.049 153 K CA 1.035 57.274 56.287 -0.081 0.000 0.931 153 K CB -0.156 32.244 32.500 -0.168 0.000 0.714 153 K HN 0.245 nan 8.250 nan 0.000 0.440 154 Q N 0.201 119.957 119.800 -0.073 0.000 2.096 154 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 154 Q C 2.020 178.075 176.000 0.090 0.000 0.982 154 Q CA 1.453 57.270 55.803 0.024 0.000 0.850 154 Q CB -0.422 28.395 28.738 0.131 0.000 0.901 154 Q HN 0.345 nan 8.270 nan 0.000 0.422 155 F N 1.156 120.996 119.950 -0.183 0.000 2.095 155 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 155 F C 2.077 177.816 175.800 -0.102 0.000 1.104 155 F CA 1.152 58.872 58.000 -0.466 0.000 1.232 155 F CB -0.142 38.545 39.000 -0.522 0.000 0.987 155 F HN -0.021 nan 8.300 nan 0.000 0.475 156 L N 0.332 121.758 121.223 0.339 0.000 2.131 156 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 156 L C 2.445 179.368 176.870 0.089 0.000 1.092 156 L CA 1.801 56.792 54.840 0.252 0.000 0.759 156 L CB -0.718 41.423 42.059 0.136 0.000 0.903 156 L HN 0.187 nan 8.230 nan 0.000 0.435 157 K N 0.578 121.008 120.400 0.049 0.000 2.116 157 K HA -0.121 4.198 4.320 -0.002 0.000 0.203 157 K C 1.982 178.597 176.600 0.025 0.000 1.052 157 K CA 1.090 57.393 56.287 0.027 0.000 0.952 157 K CB 0.208 32.719 32.500 0.018 0.000 0.729 157 K HN 0.213 nan 8.250 nan 0.000 0.446 158 K N -0.354 120.062 120.400 0.026 0.000 2.202 158 K HA 0.031 4.350 4.320 -0.002 0.000 0.201 158 K C 1.684 178.275 176.600 -0.016 0.000 1.051 158 K CA 0.528 56.846 56.287 0.052 0.000 0.977 158 K CB 0.300 32.921 32.500 0.201 0.000 0.792 158 K HN 0.048 nan 8.250 nan 0.000 0.469 159 E N 0.963 121.045 120.200 -0.196 0.000 2.299 159 E HA 0.074 4.423 4.350 -0.002 0.000 0.193 159 E C 1.098 177.631 176.600 -0.110 0.000 0.998 159 E CA 0.380 56.625 56.400 -0.258 0.000 0.851 159 E CB 0.121 29.263 29.700 -0.929 0.000 0.795 159 E HN 0.229 nan 8.360 nan 0.000 0.492 160 L N 0.000 121.185 121.223 -0.064 0.000 2.949 160 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 160 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 160 L CB 0.000 42.066 42.059 0.012 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502