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 1agi_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQDDYRYIHF LTQHYDAKPK GRNDEYcFNM MKNRRLTRPc KDRNTFIHGN DATA SEQUENCE KNDIKAIcED RNGQPYRGDL RISKSEFQIT IcKHKGGSSR PPcRYGATED DATA SEQUENCE SRVIVVGcEN GLPVHFDESF ITPRH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.029 19.000 0.047 0.000 0.831 2 Q N 0.597 120.420 119.800 0.039 0.000 2.288 2 Q HA 0.367 4.616 4.340 -0.152 0.000 0.258 2 Q C -0.631 175.404 176.000 0.059 0.000 0.957 2 Q CA -0.198 55.628 55.803 0.038 0.000 0.919 2 Q CB 0.574 29.331 28.738 0.031 0.000 1.185 2 Q HN 0.583 nan 8.270 nan 0.000 0.408 3 D N 3.379 123.816 120.400 0.062 0.000 2.659 3 D HA -0.119 4.430 4.640 -0.152 0.000 0.264 3 D C -0.383 175.993 176.300 0.127 0.000 1.329 3 D CA 0.883 54.941 54.000 0.097 0.000 0.963 3 D CB 0.336 41.185 40.800 0.082 0.000 1.136 3 D HN 0.574 nan 8.370 nan 0.000 0.554 4 D N 1.811 122.309 120.400 0.164 0.000 2.433 4 D HA -0.036 4.513 4.640 -0.152 0.000 0.211 4 D C 1.237 177.679 176.300 0.236 0.000 1.114 4 D CA -0.186 53.928 54.000 0.191 0.000 0.837 4 D CB 0.007 40.912 40.800 0.175 0.000 0.984 4 D HN 0.500 nan 8.370 nan 0.000 0.505 5 Y N 1.737 122.102 120.300 0.108 0.000 2.040 5 Y HA -0.309 4.151 4.550 -0.149 0.000 0.275 5 Y C 1.981 177.973 175.900 0.154 0.000 1.171 5 Y CA 2.091 60.253 58.100 0.103 0.000 1.123 5 Y CB 0.040 38.530 38.460 0.051 0.000 0.963 5 Y HN -0.129 nan 8.280 nan 0.000 0.493 6 R N -1.432 119.182 120.500 0.191 0.000 2.105 6 R HA -0.247 4.002 4.340 -0.152 0.000 0.239 6 R C 2.161 178.566 176.300 0.176 0.000 1.135 6 R CA 1.797 57.981 56.100 0.140 0.000 0.967 6 R CB -0.888 29.534 30.300 0.204 0.000 0.861 6 R HN 0.515 nan 8.270 nan 0.000 0.442 7 Y N 1.487 121.823 120.300 0.059 0.000 2.184 7 Y HA -0.133 4.332 4.550 -0.142 0.000 0.290 7 Y C 2.034 177.997 175.900 0.106 0.000 1.129 7 Y CA 1.044 59.186 58.100 0.070 0.000 1.144 7 Y CB -0.169 38.307 38.460 0.027 0.000 0.995 7 Y HN -0.136 nan 8.280 nan 0.000 0.513 8 I N 0.233 120.721 120.570 -0.137 0.000 2.286 8 I HA -0.280 3.799 4.170 -0.152 0.000 0.248 8 I C 2.350 178.351 176.117 -0.193 0.000 1.115 8 I CA 1.908 63.071 61.300 -0.228 0.000 1.392 8 I CB -1.672 36.276 38.000 -0.086 0.000 1.065 8 I HN 0.367 nan 8.210 nan 0.000 0.418 9 H N 0.664 119.535 119.070 -0.332 0.000 2.389 9 H HA -0.223 4.248 4.556 -0.142 0.000 0.299 9 H C 2.095 177.346 175.328 -0.130 0.000 1.081 9 H CA 1.654 57.492 56.048 -0.350 0.000 1.345 9 H CB -0.373 29.012 29.762 -0.627 0.000 1.393 9 H HN 0.216 nan 8.280 nan 0.000 0.520 10 F N 0.460 120.302 119.950 -0.180 0.000 2.134 10 F HA -0.131 4.318 4.527 -0.131 0.000 0.299 10 F C 1.882 177.603 175.800 -0.131 0.000 1.097 10 F CA 1.333 59.278 58.000 -0.093 0.000 1.264 10 F CB -0.374 38.641 39.000 0.025 0.000 1.001 10 F HN 0.166 nan 8.300 nan 0.000 0.479 11 L N -0.445 120.671 121.223 -0.180 0.000 2.093 11 L HA -0.203 4.046 4.340 -0.152 0.000 0.208 11 L C 2.338 179.100 176.870 -0.180 0.000 1.085 11 L CA 1.697 56.412 54.840 -0.208 0.000 0.755 11 L CB -1.178 40.743 42.059 -0.230 0.000 0.904 11 L HN 0.147 nan 8.230 nan 0.000 0.435 12 T N -0.929 113.488 114.554 -0.228 0.000 2.777 12 T HA -0.196 4.063 4.350 -0.152 0.000 0.266 12 T C 1.844 176.380 174.700 -0.274 0.000 1.040 12 T CA 1.250 63.227 62.100 -0.206 0.000 1.141 12 T CB -0.093 68.652 68.868 -0.204 0.000 0.868 12 T HN 0.411 nan 8.240 nan 0.000 0.444 13 Q N -0.552 118.953 119.800 -0.492 0.000 2.354 13 Q HA 0.050 4.299 4.340 -0.152 0.000 0.203 13 Q C 1.088 176.455 176.000 -1.056 0.000 0.933 13 Q CA 0.710 56.080 55.803 -0.722 0.000 0.901 13 Q CB 0.321 28.514 28.738 -0.908 0.000 1.007 13 Q HN 0.620 nan 8.270 nan 0.000 0.495 14 H N -2.070 116.647 119.070 -0.588 0.000 3.230 14 H HA 0.146 4.630 4.556 -0.119 0.000 0.259 14 H C -1.010 174.121 175.328 -0.327 0.000 1.195 14 H CA -0.071 55.549 56.048 -0.712 0.000 1.112 14 H CB 0.754 29.834 29.762 -1.137 0.000 1.638 14 H HN 0.062 nan 8.280 nan 0.000 0.624 15 Y N 1.584 121.786 120.300 -0.163 0.000 2.391 15 Y HA 0.414 4.873 4.550 -0.152 0.000 0.341 15 Y C -1.404 174.524 175.900 0.045 0.000 0.965 15 Y CA -1.246 56.818 58.100 -0.060 0.000 1.067 15 Y CB 1.649 40.049 38.460 -0.099 0.000 1.199 15 Y HN -0.081 nan 8.280 nan 0.000 0.450 16 D N 4.400 124.464 120.400 -0.560 0.000 2.375 16 D HA 0.484 5.033 4.640 -0.152 0.000 0.241 16 D C 0.281 176.278 176.300 -0.505 0.000 1.361 16 D CA 0.288 54.020 54.000 -0.447 0.000 0.995 16 D CB 1.489 42.233 40.800 -0.093 0.000 1.312 16 D HN 0.733 nan 8.370 nan 0.000 0.576 17 A N 4.440 126.800 122.820 -0.767 0.000 1.852 17 A HA -0.132 4.097 4.320 -0.152 0.000 0.217 17 A C 0.852 178.359 177.584 -0.129 0.000 1.215 17 A CA 1.282 53.106 52.037 -0.356 0.000 0.641 17 A CB -0.069 18.861 19.000 -0.116 0.000 0.838 17 A HN 0.454 nan 8.150 nan 0.000 0.450 18 K N 0.638 120.954 120.400 -0.141 0.000 2.540 18 K HA 0.322 4.551 4.320 -0.152 0.000 0.218 18 K C -2.796 173.684 176.600 -0.201 0.000 1.017 18 K CA -1.619 54.582 56.287 -0.144 0.000 1.029 18 K CB 1.445 33.896 32.500 -0.082 0.000 1.348 18 K HN 0.414 nan 8.250 nan 0.000 0.508 19 P HA 0.250 nan 4.420 nan 0.000 0.279 19 P C -0.174 176.921 177.300 -0.342 0.000 1.252 19 P CA -0.458 62.397 63.100 -0.408 0.000 0.811 19 P CB 1.868 33.027 31.700 -0.901 0.000 1.035 20 K N 0.335 120.580 120.400 -0.260 0.000 2.387 20 K HA 0.252 4.481 4.320 -0.152 0.000 0.197 20 K C 1.775 178.262 176.600 -0.188 0.000 1.127 20 K CA 1.053 57.229 56.287 -0.185 0.000 0.950 20 K CB -0.363 32.078 32.500 -0.098 0.000 1.017 20 K HN 0.609 nan 8.250 nan 0.000 0.519 21 G N -0.397 108.277 108.800 -0.210 0.000 2.556 21 G HA2 -0.027 3.842 3.960 -0.152 0.000 0.209 21 G HA3 -0.027 3.842 3.960 -0.152 0.000 0.209 21 G C -0.077 174.685 174.900 -0.229 0.000 1.159 21 G CA 0.004 45.015 45.100 -0.148 0.000 0.828 21 G HN 0.218 nan 8.290 nan 0.000 0.553 22 R N 0.134 120.319 120.500 -0.524 0.000 3.741 22 R HA -0.194 4.055 4.340 -0.152 0.000 0.292 22 R C -0.037 176.222 176.300 -0.068 0.000 1.176 22 R CA 0.788 56.608 56.100 -0.467 0.000 0.794 22 R CB -2.055 28.039 30.300 -0.344 0.000 1.213 22 R HN 0.665 nan 8.270 nan 0.000 0.494 23 N N -1.042 117.690 118.700 0.053 0.000 2.879 23 N HA 0.202 4.851 4.740 -0.152 0.000 0.329 23 N C 0.318 175.940 175.510 0.187 0.000 1.337 23 N CA -0.628 52.484 53.050 0.104 0.000 0.844 23 N CB 0.186 38.710 38.487 0.062 0.000 1.236 23 N HN -0.278 nan 8.380 nan 0.000 0.601 24 D N -0.365 120.122 120.400 0.144 0.000 2.123 24 D HA -0.167 4.382 4.640 -0.152 0.000 0.196 24 D C 1.269 177.683 176.300 0.190 0.000 0.992 24 D CA 1.276 55.375 54.000 0.166 0.000 0.833 24 D CB -0.064 40.798 40.800 0.103 0.000 0.954 24 D HN 0.732 nan 8.370 nan 0.000 0.455 25 E N -0.756 119.531 120.200 0.146 0.000 2.077 25 E HA -0.209 4.050 4.350 -0.152 0.000 0.193 25 E C 2.004 178.718 176.600 0.191 0.000 0.989 25 E CA 0.534 57.024 56.400 0.150 0.000 0.800 25 E CB -0.120 29.634 29.700 0.091 0.000 0.746 25 E HN 0.368 nan 8.360 nan 0.000 0.452 26 Y N 0.738 121.069 120.300 0.051 0.000 2.128 26 Y HA -0.313 4.183 4.550 -0.089 0.000 0.284 26 Y C 2.334 178.226 175.900 -0.013 0.000 1.154 26 Y CA 1.872 59.967 58.100 -0.009 0.000 1.149 26 Y CB -0.627 37.809 38.460 -0.041 0.000 0.976 26 Y HN 0.140 nan 8.280 nan 0.000 0.505 27 c N -0.124 118.505 118.600 0.048 0.000 2.432 27 c HA -0.166 4.313 4.570 -0.152 0.000 0.277 27 c C 2.562 176.627 174.090 -0.041 0.000 1.249 27 c CA 1.106 57.407 56.329 -0.047 0.000 1.725 27 c CB -1.877 40.731 42.510 0.163 0.000 2.028 27 c HN 0.738 nan 8.230 nan 0.000 0.477 28 F N 2.448 122.414 119.950 0.027 0.000 2.095 28 F HA -0.198 4.282 4.527 -0.078 0.000 0.298 28 F C 2.017 177.794 175.800 -0.038 0.000 1.104 28 F CA 2.274 60.326 58.000 0.087 0.000 1.232 28 F CB -0.726 38.334 39.000 0.099 0.000 0.987 28 F HN 0.348 nan 8.300 nan 0.000 0.475 29 N N -0.663 118.009 118.700 -0.046 0.000 2.142 29 N HA -0.178 4.471 4.740 -0.152 0.000 0.186 29 N C 1.846 177.158 175.510 -0.329 0.000 1.023 29 N CA 1.418 54.355 53.050 -0.188 0.000 0.852 29 N CB -0.159 38.270 38.487 -0.097 0.000 0.998 29 N HN 0.197 nan 8.380 nan 0.000 0.424 30 M N 0.217 119.530 119.600 -0.479 0.000 2.175 30 M HA -0.007 4.382 4.480 -0.152 0.000 0.264 30 M C 1.783 177.872 176.300 -0.352 0.000 1.063 30 M CA 1.168 56.106 55.300 -0.603 0.000 1.119 30 M CB -0.611 31.264 32.600 -1.208 0.000 1.377 30 M HN 0.255 nan 8.290 nan 0.000 0.415 31 M N -0.341 119.076 119.600 -0.304 0.000 2.175 31 M HA -0.150 4.239 4.480 -0.152 0.000 0.264 31 M C 2.069 178.240 176.300 -0.214 0.000 1.063 31 M CA 1.407 56.559 55.300 -0.248 0.000 1.119 31 M CB -1.187 31.158 32.600 -0.424 0.000 1.377 31 M HN 0.241 nan 8.290 nan 0.000 0.415 32 K N 0.313 120.546 120.400 -0.278 0.000 2.025 32 K HA -0.131 4.098 4.320 -0.152 0.000 0.207 32 K C 1.757 178.245 176.600 -0.187 0.000 1.049 32 K CA 1.266 57.400 56.287 -0.255 0.000 0.933 32 K CB 0.101 32.379 32.500 -0.369 0.000 0.714 32 K HN 0.175 nan 8.250 nan 0.000 0.438 33 N N 0.733 119.312 118.700 -0.201 0.000 2.120 33 N HA -0.118 4.531 4.740 -0.152 0.000 0.188 33 N C 1.276 176.705 175.510 -0.134 0.000 1.024 33 N CA 1.007 53.960 53.050 -0.162 0.000 0.852 33 N CB -0.100 38.273 38.487 -0.190 0.000 1.003 33 N HN 0.140 nan 8.380 nan 0.000 0.424 34 R N 1.083 121.499 120.500 -0.141 0.000 2.319 34 R HA 0.166 4.415 4.340 -0.152 0.000 0.204 34 R C -0.110 176.129 176.300 -0.102 0.000 0.954 34 R CA -0.157 55.876 56.100 -0.111 0.000 1.066 34 R CB -0.148 30.107 30.300 -0.074 0.000 0.991 34 R HN 0.079 nan 8.270 nan 0.000 0.486 35 R N 0.230 120.672 120.500 -0.096 0.000 3.267 35 R HA -0.151 4.098 4.340 -0.152 0.000 0.254 35 R C -0.152 176.108 176.300 -0.068 0.000 0.993 35 R CA 0.412 56.469 56.100 -0.070 0.000 0.670 35 R CB -2.666 27.611 30.300 -0.038 0.000 1.125 35 R HN 0.271 nan 8.270 nan 0.000 0.434 36 L N -0.303 120.866 121.223 -0.090 0.000 3.141 36 L HA 0.162 4.411 4.340 -0.152 0.000 0.267 36 L C 1.345 178.186 176.870 -0.047 0.000 1.281 36 L CA 0.541 55.330 54.840 -0.085 0.000 1.037 36 L CB 0.751 42.722 42.059 -0.147 0.000 1.407 36 L HN 0.278 nan 8.230 nan 0.000 0.566 37 T N -4.544 109.985 114.554 -0.041 0.000 3.040 37 T HA 0.223 4.483 4.350 -0.152 0.000 0.266 37 T C 0.775 175.459 174.700 -0.026 0.000 1.005 37 T CA -0.274 61.813 62.100 -0.021 0.000 0.906 37 T CB 0.278 69.124 68.868 -0.038 0.000 1.082 37 T HN 0.049 nan 8.240 nan 0.000 0.531 38 R N 3.005 123.490 120.500 -0.024 0.000 2.443 38 R HA 0.471 4.720 4.340 -0.152 0.000 0.287 38 R C -2.418 173.876 176.300 -0.010 0.000 1.425 38 R CA -1.224 54.866 56.100 -0.017 0.000 1.300 38 R CB 1.104 31.397 30.300 -0.012 0.000 1.129 38 R HN 0.378 nan 8.270 nan 0.000 0.577 39 P HA 0.245 nan 4.420 nan 0.000 0.278 39 P C -0.450 176.816 177.300 -0.056 0.000 1.266 39 P CA -0.582 62.499 63.100 -0.031 0.000 0.807 39 P CB 0.834 32.519 31.700 -0.025 0.000 1.094 40 c N 1.089 119.621 118.600 -0.114 0.000 2.592 40 c HA 0.062 4.541 4.570 -0.152 0.000 0.408 40 c C 1.183 175.175 174.090 -0.163 0.000 1.436 40 c CA -0.163 56.050 56.329 -0.194 0.000 1.595 40 c CB -1.870 40.294 42.510 -0.578 0.000 2.487 40 c HN 0.504 nan 8.230 nan 0.000 0.610 41 K N 2.335 122.729 120.400 -0.009 0.000 2.368 41 K HA 0.037 4.266 4.320 -0.152 0.000 0.282 41 K C 0.948 177.612 176.600 0.107 0.000 1.035 41 K CA -0.092 56.212 56.287 0.027 0.000 0.973 41 K CB 0.484 32.990 32.500 0.009 0.000 0.957 41 K HN 0.715 nan 8.250 nan 0.000 0.474 42 D N 2.812 123.265 120.400 0.088 0.000 2.144 42 D HA -0.111 4.438 4.640 -0.152 0.000 0.200 42 D C -0.148 176.296 176.300 0.241 0.000 0.978 42 D CA 1.361 55.460 54.000 0.165 0.000 0.833 42 D CB 0.390 41.264 40.800 0.124 0.000 0.961 42 D HN 0.426 nan 8.370 nan 0.000 0.470 43 R N -0.844 119.758 120.500 0.170 0.000 2.561 43 R HA 0.398 4.647 4.340 -0.152 0.000 0.266 43 R C -2.116 174.199 176.300 0.025 0.000 1.091 43 R CA -0.702 55.480 56.100 0.137 0.000 0.927 43 R CB 1.021 31.396 30.300 0.125 0.000 1.240 43 R HN 0.013 nan 8.270 nan 0.000 0.449 44 N N 0.835 119.490 118.700 -0.075 0.000 2.406 44 N HA 0.308 4.957 4.740 -0.152 0.000 0.283 44 N C -2.016 173.262 175.510 -0.388 0.000 1.074 44 N CA -0.301 52.585 53.050 -0.273 0.000 0.916 44 N CB 2.516 40.707 38.487 -0.493 0.000 1.639 44 N HN 0.422 nan 8.380 nan 0.000 0.485 45 T N 2.940 117.231 114.554 -0.438 0.000 2.771 45 T HA 0.467 4.726 4.350 -0.152 0.000 0.281 45 T C -0.867 173.387 174.700 -0.744 0.000 0.982 45 T CA -0.089 61.709 62.100 -0.503 0.000 0.978 45 T CB 0.065 68.611 68.868 -0.536 0.000 0.930 45 T HN 0.233 nan 8.240 nan 0.000 0.447 46 F N 2.791 122.555 119.950 -0.310 0.000 2.415 46 F HA 0.538 4.900 4.527 -0.275 0.000 0.348 46 F C 0.447 175.912 175.800 -0.558 0.000 1.119 46 F CA -1.216 56.569 58.000 -0.358 0.000 1.069 46 F CB 0.741 39.645 39.000 -0.161 0.000 1.124 46 F HN 0.356 nan 8.300 nan 0.000 0.472 47 I N 4.100 124.484 120.570 -0.310 0.000 2.428 47 I HA 0.313 4.392 4.170 -0.152 0.000 0.296 47 I C -0.092 175.902 176.117 -0.206 0.000 0.985 47 I CA -0.626 60.514 61.300 -0.267 0.000 1.260 47 I CB 0.919 38.848 38.000 -0.119 0.000 1.389 47 I HN 0.493 nan 8.210 nan 0.000 0.484 48 H N 3.100 122.277 119.070 0.178 0.000 2.737 48 H HA 0.777 5.237 4.556 -0.160 0.000 0.358 48 H C 0.497 175.992 175.328 0.277 0.000 1.187 48 H CA -0.233 55.882 56.048 0.113 0.000 1.221 48 H CB 1.640 31.422 29.762 0.034 0.000 1.799 48 H HN 0.834 nan 8.280 nan 0.000 0.568 49 G N 0.673 109.688 108.800 0.358 0.000 2.464 49 G HA2 -0.251 3.618 3.960 -0.152 0.000 0.216 49 G HA3 -0.251 3.618 3.960 -0.152 0.000 0.216 49 G C -0.337 174.802 174.900 0.399 0.000 1.186 49 G CA -0.394 44.906 45.100 0.334 0.000 1.010 49 G HN 0.665 nan 8.290 nan 0.000 0.585 50 N N 1.280 120.181 118.700 0.336 0.000 2.408 50 N HA 0.172 4.821 4.740 -0.152 0.000 0.257 50 N C 1.336 176.991 175.510 0.241 0.000 1.064 50 N CA 0.168 53.377 53.050 0.264 0.000 0.952 50 N CB 1.318 39.909 38.487 0.172 0.000 1.093 50 N HN 0.708 nan 8.380 nan 0.000 0.490 51 K N 3.680 124.151 120.400 0.118 0.000 2.097 51 K HA -0.118 4.111 4.320 -0.152 0.000 0.206 51 K C 0.878 177.488 176.600 0.015 0.000 1.049 51 K CA 1.066 57.275 56.287 -0.131 0.000 0.933 51 K CB 0.205 32.569 32.500 -0.226 0.000 0.717 51 K HN 0.534 nan 8.250 nan 0.000 0.442 52 N N 1.447 120.187 118.700 0.066 0.000 2.166 52 N HA -0.146 4.503 4.740 -0.152 0.000 0.186 52 N C 1.110 176.673 175.510 0.089 0.000 1.019 52 N CA 1.222 54.311 53.050 0.065 0.000 0.856 52 N CB -0.222 38.299 38.487 0.058 0.000 0.993 52 N HN 0.286 nan 8.380 nan 0.000 0.426 53 D N 0.682 121.171 120.400 0.149 0.000 2.277 53 D HA 0.050 4.599 4.640 -0.152 0.000 0.208 53 D C 2.022 178.522 176.300 0.334 0.000 0.962 53 D CA 0.198 54.326 54.000 0.214 0.000 0.865 53 D CB 0.164 41.084 40.800 0.200 0.000 0.939 53 D HN 0.332 nan 8.370 nan 0.000 0.510 54 I N 0.663 121.384 120.570 0.250 0.000 2.277 54 I HA -0.162 3.917 4.170 -0.152 0.000 0.243 54 I C 2.453 178.594 176.117 0.041 0.000 1.094 54 I CA 0.674 62.026 61.300 0.086 0.000 1.393 54 I CB -0.076 37.923 38.000 -0.001 0.000 1.078 54 I HN -0.142 nan 8.210 nan 0.000 0.417 55 K N 1.625 122.047 120.400 0.037 0.000 2.152 55 K HA -0.179 4.050 4.320 -0.152 0.000 0.206 55 K C 2.045 178.621 176.600 -0.040 0.000 1.048 55 K CA 1.458 57.722 56.287 -0.039 0.000 0.933 55 K CB -0.067 32.392 32.500 -0.067 0.000 0.721 55 K HN 0.305 nan 8.250 nan 0.000 0.447 56 A N 1.016 123.846 122.820 0.017 0.000 2.172 56 A HA -0.064 4.165 4.320 -0.152 0.000 0.216 56 A C 1.831 179.428 177.584 0.021 0.000 1.154 56 A CA 0.844 52.893 52.037 0.020 0.000 0.701 56 A CB -0.478 18.551 19.000 0.049 0.000 0.789 56 A HN 0.346 nan 8.150 nan 0.000 0.465 57 I N -0.863 119.723 120.570 0.027 0.000 2.614 57 I HA -0.258 3.821 4.170 -0.152 0.000 0.258 57 I C 1.705 177.800 176.117 -0.036 0.000 1.189 57 I CA 0.595 61.901 61.300 0.010 0.000 1.462 57 I CB -0.334 37.662 38.000 -0.007 0.000 1.092 57 I HN 0.336 nan 8.210 nan 0.000 0.442 58 c N 1.128 119.691 118.600 -0.061 0.000 2.522 58 c HA 0.008 4.487 4.570 -0.152 0.000 0.271 58 c C 1.312 175.369 174.090 -0.054 0.000 1.425 58 c CA 0.020 56.304 56.329 -0.075 0.000 1.751 58 c CB -1.952 40.493 42.510 -0.109 0.000 1.775 58 c HN 0.515 nan 8.230 nan 0.000 0.557 59 E N 0.050 120.227 120.200 -0.038 0.000 2.404 59 E HA 0.270 4.529 4.350 -0.152 0.000 0.264 59 E C -0.675 175.916 176.600 -0.016 0.000 0.946 59 E CA -0.658 55.725 56.400 -0.028 0.000 0.806 59 E CB 0.588 30.270 29.700 -0.029 0.000 1.334 59 E HN -0.084 nan 8.360 nan 0.000 0.429 60 D N -0.080 120.312 120.400 -0.012 0.000 2.348 60 D HA -0.067 4.482 4.640 -0.152 0.000 0.216 60 D C 1.556 177.855 176.300 -0.001 0.000 0.970 60 D CA 0.533 54.530 54.000 -0.006 0.000 0.889 60 D CB -0.040 40.756 40.800 -0.007 0.000 0.912 60 D HN 0.361 nan 8.370 nan 0.000 0.524 61 R N 0.503 121.003 120.500 -0.000 0.000 2.081 61 R HA -0.099 4.150 4.340 -0.152 0.000 0.235 61 R C 0.926 177.233 176.300 0.012 0.000 1.131 61 R CA 1.029 57.132 56.100 0.004 0.000 0.960 61 R CB 0.181 30.484 30.300 0.005 0.000 0.856 61 R HN -0.018 nan 8.270 nan 0.000 0.436 62 N N -0.706 118.008 118.700 0.022 0.000 2.305 62 N HA 0.155 4.804 4.740 -0.152 0.000 0.248 62 N C -1.233 174.303 175.510 0.044 0.000 1.290 62 N CA 0.036 53.111 53.050 0.042 0.000 0.873 62 N CB 1.532 40.067 38.487 0.081 0.000 1.261 62 N HN 0.230 nan 8.380 nan 0.000 0.504 63 G N -0.601 108.209 108.800 0.017 0.000 2.690 63 G HA2 0.615 4.484 3.960 -0.152 0.000 0.291 63 G HA3 0.615 4.484 3.960 -0.152 0.000 0.291 63 G C -1.583 173.315 174.900 -0.003 0.000 1.403 63 G CA -0.431 44.670 45.100 0.002 0.000 0.864 63 G HN 0.109 nan 8.290 nan 0.000 0.480 64 Q N 0.255 120.051 119.800 -0.006 0.000 2.421 64 Q HA 0.424 4.673 4.340 -0.152 0.000 0.280 64 Q C -2.697 173.316 176.000 0.023 0.000 1.085 64 Q CA -1.902 53.906 55.803 0.009 0.000 0.807 64 Q CB 3.617 32.367 28.738 0.020 0.000 1.405 64 Q HN 0.405 nan 8.270 nan 0.000 0.419 65 P HA -0.010 nan 4.420 nan 0.000 0.271 65 P C -1.505 175.857 177.300 0.104 0.000 1.216 65 P CA 0.242 63.365 63.100 0.038 0.000 0.776 65 P CB 0.450 32.156 31.700 0.011 0.000 0.881 66 Y N 2.704 122.965 120.300 -0.066 0.000 2.396 66 Y HA 0.312 4.772 4.550 -0.151 0.000 0.332 66 Y C 0.654 176.519 175.900 -0.058 0.000 1.034 66 Y CA -0.732 57.327 58.100 -0.070 0.000 1.057 66 Y CB 1.543 39.930 38.460 -0.122 0.000 1.220 66 Y HN 0.433 nan 8.280 nan 0.000 0.440 67 R N 4.433 124.616 120.500 -0.528 0.000 3.416 67 R HA -0.274 3.975 4.340 -0.152 0.000 0.263 67 R C 1.111 177.308 176.300 -0.171 0.000 1.053 67 R CA 1.204 57.068 56.100 -0.393 0.000 0.705 67 R CB -1.535 28.489 30.300 -0.460 0.000 1.124 67 R HN 1.461 nan 8.270 nan 0.000 0.444 68 G N -0.028 108.701 108.800 -0.117 0.000 4.754 68 G HA2 -0.417 3.452 3.960 -0.152 0.000 0.222 68 G HA3 -0.417 3.452 3.960 -0.152 0.000 0.222 68 G C 0.477 175.350 174.900 -0.045 0.000 1.377 68 G CA 0.636 45.695 45.100 -0.068 0.000 0.942 68 G HN 0.471 nan 8.290 nan 0.000 0.671 69 D N 0.982 121.356 120.400 -0.044 0.000 2.379 69 D HA 0.319 4.868 4.640 -0.152 0.000 0.208 69 D C 1.369 177.657 176.300 -0.020 0.000 1.065 69 D CA 0.252 54.232 54.000 -0.033 0.000 0.848 69 D CB 0.704 41.480 40.800 -0.040 0.000 0.949 69 D HN 0.425 nan 8.370 nan 0.000 0.509 70 L N 0.357 121.584 121.223 0.006 0.000 2.397 70 L HA 0.475 4.724 4.340 -0.152 0.000 0.266 70 L C 0.355 177.247 176.870 0.035 0.000 1.040 70 L CA -0.869 53.989 54.840 0.031 0.000 0.800 70 L CB 1.081 43.201 42.059 0.102 0.000 1.324 70 L HN -0.370 nan 8.230 nan 0.000 0.469 71 R N 1.258 121.747 120.500 -0.019 0.000 2.575 71 R HA 0.541 4.790 4.340 -0.152 0.000 0.293 71 R C -1.276 174.932 176.300 -0.153 0.000 0.983 71 R CA -0.513 55.557 56.100 -0.049 0.000 0.887 71 R CB 2.248 32.507 30.300 -0.069 0.000 1.184 71 R HN 0.538 nan 8.270 nan 0.000 0.445 72 I N 1.593 122.064 120.570 -0.166 0.000 2.412 72 I HA 0.248 4.327 4.170 -0.152 0.000 0.296 72 I C 0.405 176.435 176.117 -0.145 0.000 0.987 72 I CA -0.349 60.759 61.300 -0.321 0.000 1.180 72 I CB 1.634 39.325 38.000 -0.515 0.000 1.340 72 I HN 0.735 nan 8.210 nan 0.000 0.455 73 S N 5.813 121.453 115.700 -0.100 0.000 2.576 73 S HA 0.242 4.621 4.470 -0.152 0.000 0.276 73 S C 0.617 175.240 174.600 0.038 0.000 1.339 73 S CA -0.443 57.788 58.200 0.052 0.000 1.039 73 S CB 1.550 64.910 63.200 0.267 0.000 0.902 73 S HN 0.773 nan 8.310 nan 0.000 0.516 74 K N 0.984 121.411 120.400 0.045 0.000 2.186 74 K HA 0.042 4.271 4.320 -0.152 0.000 0.202 74 K C 0.816 177.417 176.600 0.002 0.000 1.052 74 K CA 0.855 57.152 56.287 0.016 0.000 0.965 74 K CB -0.018 32.487 32.500 0.008 0.000 0.746 74 K HN 0.819 nan 8.250 nan 0.000 0.457 75 S N 0.443 116.136 115.700 -0.013 0.000 2.681 75 S HA 0.310 4.689 4.470 -0.152 0.000 0.299 75 S C -0.367 174.162 174.600 -0.118 0.000 1.113 75 S CA -1.070 57.066 58.200 -0.106 0.000 1.013 75 S CB 1.951 65.020 63.200 -0.219 0.000 1.076 75 S HN 0.009 nan 8.310 nan 0.000 0.534 76 E N -0.021 120.098 120.200 -0.135 0.000 2.349 76 E HA 0.448 4.707 4.350 -0.152 0.000 0.262 76 E C -1.345 175.129 176.600 -0.210 0.000 1.088 76 E CA -0.172 56.206 56.400 -0.036 0.000 0.899 76 E CB 0.612 30.317 29.700 0.007 0.000 1.044 76 E HN 0.534 nan 8.360 nan 0.000 0.420 77 F N 0.553 120.555 119.950 0.086 0.000 2.576 77 F HA 0.182 4.620 4.527 -0.148 0.000 0.313 77 F C 0.186 176.047 175.800 0.101 0.000 1.078 77 F CA -1.048 57.011 58.000 0.099 0.000 0.921 77 F CB 1.706 40.773 39.000 0.113 0.000 1.232 77 F HN 0.105 nan 8.300 nan 0.000 0.459 78 Q N 4.001 123.980 119.800 0.298 0.000 2.296 78 Q HA 0.482 4.731 4.340 -0.152 0.000 0.262 78 Q C -0.464 175.667 176.000 0.218 0.000 0.981 78 Q CA -0.072 55.877 55.803 0.243 0.000 0.905 78 Q CB 1.498 30.381 28.738 0.243 0.000 1.186 78 Q HN 0.703 nan 8.270 nan 0.000 0.399 79 I N -1.541 119.122 120.570 0.155 0.000 2.969 79 I HA 0.641 4.720 4.170 -0.152 0.000 0.307 79 I C -0.705 175.462 176.117 0.084 0.000 1.149 79 I CA -0.877 60.422 61.300 -0.003 0.000 1.008 79 I CB 2.726 40.746 38.000 0.035 0.000 1.232 79 I HN 0.143 nan 8.210 nan 0.000 0.435 80 T N 5.004 119.598 114.554 0.067 0.000 2.847 80 T HA 0.584 4.843 4.350 -0.152 0.000 0.291 80 T C -0.362 174.438 174.700 0.168 0.000 0.998 80 T CA -0.210 62.012 62.100 0.204 0.000 0.967 80 T CB 1.083 70.177 68.868 0.377 0.000 0.954 80 T HN 0.399 nan 8.240 nan 0.000 0.441 81 I N 2.440 123.089 120.570 0.132 0.000 2.331 81 I HA 0.366 4.445 4.170 -0.152 0.000 0.292 81 I C -0.052 176.149 176.117 0.139 0.000 0.998 81 I CA -0.619 60.739 61.300 0.096 0.000 1.267 81 I CB 0.900 38.957 38.000 0.095 0.000 1.386 81 I HN 0.552 nan 8.210 nan 0.000 0.476 82 c N 6.220 124.883 118.600 0.105 0.000 2.281 82 c HA 0.444 4.923 4.570 -0.152 0.000 0.325 82 c C 0.202 174.446 174.090 0.257 0.000 1.282 82 c CA -0.823 55.596 56.329 0.151 0.000 1.640 82 c CB 0.296 42.774 42.510 -0.053 0.000 2.288 82 c HN 0.573 nan 8.230 nan 0.000 0.507 83 K N 2.474 123.098 120.400 0.374 0.000 2.323 83 K HA 0.263 4.492 4.320 -0.152 0.000 0.259 83 K C -0.158 176.658 176.600 0.359 0.000 0.947 83 K CA -0.311 56.180 56.287 0.341 0.000 0.819 83 K CB 0.973 33.584 32.500 0.184 0.000 1.109 83 K HN 0.910 nan 8.250 nan 0.000 0.429 84 H N 3.300 122.445 119.070 0.126 0.000 2.928 84 H HA 0.061 4.528 4.556 -0.149 0.000 0.338 84 H C -0.628 174.593 175.328 -0.178 0.000 1.047 84 H CA 0.738 56.589 56.048 -0.328 0.000 1.435 84 H CB 0.724 30.342 29.762 -0.240 0.000 1.428 84 H HN 0.331 nan 8.280 nan 0.000 0.590 85 K N 3.061 123.043 120.400 -0.697 0.000 2.123 85 K HA 0.433 4.662 4.320 -0.152 0.000 0.259 85 K C -0.061 176.118 176.600 -0.701 0.000 0.960 85 K CA -0.054 55.932 56.287 -0.502 0.000 0.872 85 K CB 1.882 34.223 32.500 -0.266 0.000 1.079 85 K HN 0.970 nan 8.250 nan 0.000 0.440 86 G N 0.366 108.938 108.800 -0.381 0.000 2.781 86 G HA2 -0.174 3.695 3.960 -0.152 0.000 0.683 86 G HA3 -0.174 3.695 3.960 -0.152 0.000 0.683 86 G C 0.373 175.162 174.900 -0.185 0.000 1.390 86 G CA -0.485 44.464 45.100 -0.252 0.000 0.850 86 G HN 0.760 nan 8.290 nan 0.000 0.557 87 G N -0.734 108.034 108.800 -0.054 0.000 3.189 87 G HA2 0.467 4.336 3.960 -0.152 0.000 0.225 87 G HA3 0.467 4.336 3.960 -0.152 0.000 0.225 87 G C 0.832 175.777 174.900 0.075 0.000 1.159 87 G CA 1.506 46.617 45.100 0.020 0.000 0.763 87 G HN 1.484 nan 8.290 nan 0.000 0.549 88 S N -0.287 115.475 115.700 0.104 0.000 2.586 88 S HA 0.374 4.753 4.470 -0.152 0.000 0.274 88 S C 1.458 176.146 174.600 0.147 0.000 1.281 88 S CA 0.210 58.476 58.200 0.109 0.000 1.035 88 S CB 1.542 64.790 63.200 0.080 0.000 0.962 88 S HN 0.133 nan 8.310 nan 0.000 0.512 89 S N 3.223 118.959 115.700 0.059 0.000 2.575 89 S HA 0.289 4.668 4.470 -0.152 0.000 0.215 89 S C 0.478 175.067 174.600 -0.018 0.000 0.966 89 S CA -0.310 57.889 58.200 -0.001 0.000 0.911 89 S CB -0.099 63.103 63.200 0.004 0.000 0.780 89 S HN 0.720 nan 8.310 nan 0.000 0.514 90 R N 1.080 121.590 120.500 0.017 0.000 2.787 90 R HA 0.554 4.803 4.340 -0.152 0.000 0.271 90 R C -2.915 173.410 176.300 0.041 0.000 0.993 90 R CA -2.342 53.769 56.100 0.019 0.000 0.993 90 R CB 0.641 30.956 30.300 0.025 0.000 1.155 90 R HN 0.148 nan 8.270 nan 0.000 0.486 91 P HA 0.132 nan 4.420 nan 0.000 0.272 91 P C -2.361 174.991 177.300 0.087 0.000 1.223 91 P CA -1.053 62.088 63.100 0.067 0.000 0.784 91 P CB 0.038 31.761 31.700 0.038 0.000 0.923 92 P HA 0.112 nan 4.420 nan 0.000 0.271 92 P C -0.858 176.586 177.300 0.240 0.000 1.220 92 P CA 0.078 63.320 63.100 0.236 0.000 0.768 92 P CB 0.124 32.001 31.700 0.295 0.000 0.848 93 c N 5.344 124.089 118.600 0.242 0.000 2.256 93 c HA 0.301 4.780 4.570 -0.152 0.000 0.333 93 c C 0.732 174.990 174.090 0.280 0.000 1.183 93 c CA -0.803 55.643 56.329 0.196 0.000 1.692 93 c CB -1.034 41.563 42.510 0.146 0.000 2.274 93 c HN 0.461 nan 8.230 nan 0.000 0.509 94 R N 2.315 122.890 120.500 0.126 0.000 2.459 94 R HA 0.543 4.792 4.340 -0.152 0.000 0.281 94 R C -1.101 175.085 176.300 -0.191 0.000 1.050 94 R CA -0.138 56.029 56.100 0.112 0.000 1.055 94 R CB 0.910 31.206 30.300 -0.008 0.000 1.045 94 R HN 0.653 nan 8.270 nan 0.000 0.495 95 Y N -1.523 118.898 120.300 0.201 0.000 2.553 95 Y HA 0.479 4.968 4.550 -0.102 0.000 0.347 95 Y C 0.704 176.671 175.900 0.111 0.000 1.019 95 Y CA -0.916 57.279 58.100 0.158 0.000 1.032 95 Y CB 2.441 41.011 38.460 0.183 0.000 1.284 95 Y HN 0.713 nan 8.280 nan 0.000 0.466 96 G N 0.654 109.602 108.800 0.246 0.000 2.372 96 G HA2 0.638 4.507 3.960 -0.152 0.000 0.323 96 G HA3 0.638 4.507 3.960 -0.152 0.000 0.323 96 G C -1.217 173.802 174.900 0.200 0.000 1.152 96 G CA -0.652 44.549 45.100 0.167 0.000 0.906 96 G HN 0.768 nan 8.290 nan 0.000 0.460 97 A N 1.880 124.804 122.820 0.173 0.000 2.312 97 A HA 0.854 5.083 4.320 -0.152 0.000 0.328 97 A C 0.094 177.753 177.584 0.126 0.000 1.158 97 A CA -0.480 51.662 52.037 0.175 0.000 0.821 97 A CB 1.322 20.439 19.000 0.195 0.000 1.170 97 A HN 0.602 nan 8.150 nan 0.000 0.490 98 T N 2.473 117.101 114.554 0.124 0.000 2.890 98 T HA 0.358 4.617 4.350 -0.152 0.000 0.295 98 T C -0.646 174.113 174.700 0.098 0.000 0.993 98 T CA -0.347 61.811 62.100 0.096 0.000 0.979 98 T CB 0.914 69.836 68.868 0.090 0.000 0.967 98 T HN 0.720 nan 8.240 nan 0.000 0.441 99 E N 2.315 122.562 120.200 0.077 0.000 2.301 99 E HA 0.560 4.819 4.350 -0.152 0.000 0.275 99 E C -0.622 176.027 176.600 0.081 0.000 1.030 99 E CA -0.697 55.750 56.400 0.078 0.000 0.852 99 E CB 1.053 30.780 29.700 0.045 0.000 1.060 99 E HN 0.450 nan 8.360 nan 0.000 0.401 100 D N -0.058 120.402 120.400 0.100 0.000 2.671 100 D HA 0.242 4.791 4.640 -0.152 0.000 0.273 100 D C -1.735 174.643 176.300 0.129 0.000 1.264 100 D CA -0.408 53.656 54.000 0.106 0.000 0.788 100 D CB 2.130 42.993 40.800 0.106 0.000 1.324 100 D HN 0.235 nan 8.370 nan 0.000 0.424 101 S N 0.248 116.028 115.700 0.135 0.000 2.707 101 S HA 0.810 5.189 4.470 -0.152 0.000 0.303 101 S C -1.068 173.622 174.600 0.150 0.000 1.132 101 S CA -0.601 57.687 58.200 0.147 0.000 1.046 101 S CB 0.434 63.709 63.200 0.126 0.000 1.004 101 S HN 0.559 nan 8.310 nan 0.000 0.483 102 R N 1.062 121.671 120.500 0.181 0.000 2.728 102 R HA 0.650 4.899 4.340 -0.152 0.000 0.274 102 R C -1.187 175.255 176.300 0.238 0.000 1.030 102 R CA -1.110 55.098 56.100 0.179 0.000 0.876 102 R CB 0.230 30.638 30.300 0.180 0.000 1.259 102 R HN 0.389 nan 8.270 nan 0.000 0.468 103 V N 0.040 120.082 119.914 0.213 0.000 2.775 103 V HA 0.551 4.580 4.120 -0.152 0.000 0.299 103 V C 0.636 176.845 176.094 0.191 0.000 1.062 103 V CA -0.485 61.940 62.300 0.208 0.000 1.063 103 V CB 0.449 32.340 31.823 0.113 0.000 0.994 103 V HN 0.724 nan 8.190 nan 0.000 0.483 104 I N 1.286 121.911 120.570 0.091 0.000 2.846 104 I HA 0.873 4.952 4.170 -0.152 0.000 0.307 104 I C -0.747 175.128 176.117 -0.404 0.000 1.053 104 I CA -1.136 60.110 61.300 -0.090 0.000 1.050 104 I CB 2.290 40.321 38.000 0.052 0.000 1.239 104 I HN 0.415 nan 8.210 nan 0.000 0.439 105 V N 4.454 123.976 119.914 -0.653 0.000 2.448 105 V HA 0.641 4.670 4.120 -0.152 0.000 0.295 105 V C 0.060 175.841 176.094 -0.522 0.000 1.025 105 V CA -0.449 61.445 62.300 -0.677 0.000 0.859 105 V CB 1.580 32.857 31.823 -0.911 0.000 0.988 105 V HN 0.706 nan 8.190 nan 0.000 0.431 106 V N 1.938 121.664 119.914 -0.313 0.000 3.102 106 V HA 1.056 5.085 4.120 -0.152 0.000 0.312 106 V C 0.061 176.095 176.094 -0.100 0.000 1.135 106 V CA -0.606 61.572 62.300 -0.204 0.000 1.022 106 V CB 2.030 33.736 31.823 -0.196 0.000 1.056 106 V HN 0.914 nan 8.190 nan 0.000 0.436 107 G N -0.171 108.615 108.800 -0.024 0.000 2.415 107 G HA2 0.612 4.481 3.960 -0.152 0.000 0.327 107 G HA3 0.612 4.481 3.960 -0.152 0.000 0.327 107 G C -0.679 174.177 174.900 -0.074 0.000 1.182 107 G CA -0.481 44.612 45.100 -0.011 0.000 0.924 107 G HN 1.044 nan 8.290 nan 0.000 0.470 108 c N 0.633 119.184 118.600 -0.081 0.000 2.470 108 c HA 0.822 5.301 4.570 -0.152 0.000 0.341 108 c C 0.059 174.109 174.090 -0.066 0.000 1.190 108 c CA -0.632 55.636 56.329 -0.102 0.000 1.904 108 c CB 1.628 44.073 42.510 -0.109 0.000 2.354 108 c HN 0.804 nan 8.230 nan 0.000 0.509 109 E N 1.211 121.371 120.200 -0.067 0.000 2.287 109 E HA 0.237 4.496 4.350 -0.152 0.000 0.274 109 E C -0.794 175.774 176.600 -0.053 0.000 0.896 109 E CA -0.303 56.073 56.400 -0.039 0.000 0.788 109 E CB 0.546 30.242 29.700 -0.006 0.000 1.244 109 E HN 0.695 nan 8.360 nan 0.000 0.408 110 N N 2.990 121.661 118.700 -0.048 0.000 2.735 110 N HA -0.222 4.427 4.740 -0.152 0.000 0.248 110 N C 0.543 176.001 175.510 -0.086 0.000 1.083 110 N CA 1.785 54.802 53.050 -0.054 0.000 0.703 110 N CB -1.223 37.240 38.487 -0.040 0.000 1.005 110 N HN 0.968 nan 8.380 nan 0.000 0.550 111 G N -2.961 105.783 108.800 -0.093 0.000 2.184 111 G HA2 -0.303 3.566 3.960 -0.152 0.000 0.264 111 G HA3 -0.303 3.566 3.960 -0.152 0.000 0.264 111 G C -0.265 174.527 174.900 -0.180 0.000 0.975 111 G CA 0.587 45.617 45.100 -0.117 0.000 0.642 111 G HN 0.347 nan 8.290 nan 0.000 0.536 112 L N 1.425 122.523 121.223 -0.208 0.000 2.334 112 L HA 0.577 4.826 4.340 -0.152 0.000 0.276 112 L C -1.927 174.799 176.870 -0.241 0.000 1.014 112 L CA -2.867 51.778 54.840 -0.326 0.000 0.815 112 L CB 1.395 43.197 42.059 -0.430 0.000 1.268 112 L HN -0.093 nan 8.230 nan 0.000 0.428 113 P HA 0.135 nan 4.420 nan 0.000 0.276 113 P C 0.340 177.306 177.300 -0.557 0.000 1.235 113 P CA -0.012 62.785 63.100 -0.504 0.000 0.772 113 P CB 1.404 32.654 31.700 -0.749 0.000 0.871 114 V N -0.302 119.392 119.914 -0.367 0.000 3.451 114 V HA 0.361 4.390 4.120 -0.152 0.000 0.288 114 V C 0.109 176.316 176.094 0.187 0.000 1.502 114 V CA 0.252 62.526 62.300 -0.043 0.000 1.026 114 V CB -0.917 30.950 31.823 0.072 0.000 0.840 114 V HN 0.605 nan 8.190 nan 0.000 0.437 115 H N -0.074 118.982 119.070 -0.024 0.000 2.954 115 H HA 0.630 5.098 4.556 -0.148 0.000 0.361 115 H C -1.989 173.443 175.328 0.173 0.000 1.122 115 H CA -0.798 55.348 56.048 0.163 0.000 1.217 115 H CB 2.083 31.885 29.762 0.068 0.000 1.776 115 H HN 0.190 nan 8.280 nan 0.000 0.533 116 F N 3.947 123.573 119.950 -0.540 0.000 2.427 116 F HA 0.263 4.708 4.527 -0.136 0.000 0.346 116 F C -0.383 175.046 175.800 -0.619 0.000 1.120 116 F CA -0.759 56.934 58.000 -0.513 0.000 1.033 116 F CB 1.130 39.560 39.000 -0.950 0.000 1.126 116 F HN 0.575 nan 8.300 nan 0.000 0.462 117 D N 5.560 125.436 120.400 -0.873 0.000 2.422 117 D HA 0.060 4.609 4.640 -0.152 0.000 0.227 117 D C 0.748 176.833 176.300 -0.358 0.000 1.190 117 D CA 0.191 53.950 54.000 -0.401 0.000 0.905 117 D CB 0.616 41.279 40.800 -0.227 0.000 1.034 117 D HN 0.582 nan 8.370 nan 0.000 0.507 118 E N 1.220 121.406 120.200 -0.024 0.000 2.418 118 E HA -0.108 4.151 4.350 -0.152 0.000 0.197 118 E C 1.622 178.297 176.600 0.125 0.000 1.026 118 E CA 0.359 56.856 56.400 0.161 0.000 0.862 118 E CB 0.128 29.945 29.700 0.195 0.000 0.799 118 E HN 0.504 nan 8.360 nan 0.000 0.518 119 S N 0.061 115.824 115.700 0.106 0.000 2.496 119 S HA -0.036 4.343 4.470 -0.152 0.000 0.224 119 S C 0.687 175.365 174.600 0.130 0.000 0.996 119 S CA -0.446 57.822 58.200 0.113 0.000 0.927 119 S CB -0.419 62.849 63.200 0.113 0.000 0.774 119 S HN 0.124 nan 8.310 nan 0.000 0.524 120 F N 2.844 122.779 119.950 -0.025 0.000 2.538 120 F HA 0.512 4.946 4.527 -0.155 0.000 0.371 120 F C -0.293 175.502 175.800 -0.007 0.000 1.087 120 F CA -1.276 56.704 58.000 -0.032 0.000 1.250 120 F CB 0.168 39.089 39.000 -0.132 0.000 1.110 120 F HN 0.046 nan 8.300 nan 0.000 0.570 121 I N 4.909 125.037 120.570 -0.735 0.000 2.530 121 I HA 0.419 4.499 4.170 -0.152 0.000 0.297 121 I C -0.193 175.424 176.117 -0.834 0.000 1.011 121 I CA -0.673 60.300 61.300 -0.546 0.000 1.107 121 I CB 2.162 40.004 38.000 -0.263 0.000 1.285 121 I HN 0.600 nan 8.210 nan 0.000 0.436 122 T N 1.340 115.621 114.554 -0.455 0.000 2.950 122 T HA 0.556 4.815 4.350 -0.152 0.000 0.288 122 T C -2.600 172.029 174.700 -0.118 0.000 1.035 122 T CA -1.931 59.992 62.100 -0.294 0.000 1.028 122 T CB 1.193 70.012 68.868 -0.083 0.000 1.109 122 T HN 0.336 nan 8.240 nan 0.000 0.514 123 P HA 0.214 nan 4.420 nan 0.000 0.269 123 P C 0.038 177.339 177.300 0.002 0.000 1.263 123 P CA -0.316 62.773 63.100 -0.018 0.000 0.813 123 P CB 0.337 32.038 31.700 0.002 0.000 0.868 124 R N 1.936 122.444 120.500 0.013 0.000 2.784 124 R HA 0.107 4.356 4.340 -0.152 0.000 0.266 124 R C 0.729 177.092 176.300 0.106 0.000 1.044 124 R CA 0.013 56.145 56.100 0.053 0.000 1.151 124 R CB 0.251 30.578 30.300 0.045 0.000 1.037 124 R HN 0.596 nan 8.270 nan 0.000 0.478 125 H N 0.000 119.079 119.070 0.015 0.000 2.539 125 H HA 0.000 4.465 4.556 -0.152 0.000 0.296 125 H CA 0.000 56.058 56.048 0.016 0.000 1.023 125 H CB 0.000 29.775 29.762 0.021 0.000 1.292 125 H HN 0.000 nan 8.280 nan 0.000 0.496