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 1tp8_1_G DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHSSFISG DATA SEQUENCE FTPVKISLDF PSEYITEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWMDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.980 174.900 0.134 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 K N 0.469 120.958 120.400 0.149 0.000 2.253 2 K HA 0.701 5.021 4.320 0.000 0.000 0.277 2 K C 0.348 177.035 176.600 0.146 0.000 1.053 2 K CA 0.072 56.478 56.287 0.199 0.000 0.892 2 K CB 0.879 33.562 32.500 0.305 0.000 1.102 2 K HN 0.854 nan 8.250 nan 0.000 0.469 3 A N 4.498 127.393 122.820 0.124 0.000 2.388 3 A HA 0.521 4.841 4.320 0.000 0.000 0.257 3 A C -0.616 177.058 177.584 0.150 0.000 1.095 3 A CA -0.402 51.679 52.037 0.075 0.000 0.791 3 A CB -0.238 18.812 19.000 0.084 0.000 1.029 3 A HN 0.752 nan 8.150 nan 0.000 0.489 4 F N -0.256 119.676 119.950 -0.031 0.000 2.629 4 F HA 0.836 5.363 4.527 0.000 0.000 0.316 4 F C -0.986 174.836 175.800 0.035 0.000 1.081 4 F CA -1.300 56.672 58.000 -0.047 0.000 0.954 4 F CB 1.867 40.647 39.000 -0.366 0.000 1.337 4 F HN 0.384 nan 8.300 nan 0.000 0.474 5 D N 0.903 121.456 120.400 0.256 0.000 2.763 5 D HA 0.233 4.873 4.640 0.000 0.000 0.235 5 D C -0.697 175.844 176.300 0.401 0.000 1.334 5 D CA -0.235 53.909 54.000 0.240 0.000 0.950 5 D CB 1.727 42.628 40.800 0.169 0.000 1.433 5 D HN 0.609 nan 8.370 nan 0.000 0.580 6 D N 1.821 122.518 120.400 0.495 0.000 2.271 6 D HA 0.263 4.903 4.640 0.000 0.000 0.206 6 D C 1.242 177.631 176.300 0.149 0.000 0.967 6 D CA 1.238 55.514 54.000 0.459 0.000 0.867 6 D CB 0.254 41.449 40.800 0.660 0.000 0.960 6 D HN 0.743 nan 8.370 nan 0.000 0.509 7 G N 0.248 108.968 108.800 -0.134 0.000 2.685 7 G HA2 0.151 4.111 3.960 0.000 0.000 0.387 7 G HA3 0.151 4.111 3.960 0.000 0.000 0.387 7 G C -0.505 173.755 174.900 -1.067 0.000 1.324 7 G CA -0.444 44.294 45.100 -0.604 0.000 0.878 7 G HN 0.455 nan 8.290 nan 0.000 0.527 8 A N -0.466 121.705 122.820 -1.082 0.000 2.301 8 A HA 0.920 5.240 4.320 0.000 0.000 0.312 8 A C -0.299 176.664 177.584 -1.035 0.000 1.182 8 A CA -0.082 51.432 52.037 -0.872 0.000 0.826 8 A CB 0.614 19.308 19.000 -0.511 0.000 1.134 8 A HN 1.162 nan 8.150 nan 0.000 0.501 9 F N -0.330 119.391 119.950 -0.381 0.000 2.846 9 F HA 0.506 5.033 4.527 0.000 0.000 0.388 9 F C 1.850 177.580 175.800 -0.116 0.000 1.259 9 F CA 0.378 58.209 58.000 -0.281 0.000 1.118 9 F CB 1.320 40.119 39.000 -0.334 0.000 1.512 9 F HN 0.536 nan 8.300 nan 0.000 0.502 10 T N -2.317 112.345 114.554 0.180 0.000 3.023 10 T HA 0.620 4.970 4.350 0.000 0.000 0.253 10 T C 0.293 175.112 174.700 0.197 0.000 1.038 10 T CA 0.296 62.478 62.100 0.136 0.000 0.962 10 T CB -0.043 68.896 68.868 0.119 0.000 1.018 10 T HN 0.950 nan 8.240 nan 0.000 0.521 11 G N 0.397 109.329 108.800 0.222 0.000 2.322 11 G HA2 0.490 4.450 3.960 0.000 0.000 0.295 11 G HA3 0.490 4.450 3.960 0.000 0.000 0.295 11 G C -2.153 172.848 174.900 0.169 0.000 1.369 11 G CA -1.043 44.206 45.100 0.248 0.000 0.821 11 G HN 0.297 nan 8.290 nan 0.000 0.536 12 I N 0.400 121.058 120.570 0.147 0.000 2.433 12 I HA 0.445 4.615 4.170 0.000 0.000 0.292 12 I C 0.888 176.952 176.117 -0.088 0.000 1.001 12 I CA -0.811 60.508 61.300 0.033 0.000 1.119 12 I CB 2.424 40.499 38.000 0.125 0.000 1.289 12 I HN 0.630 nan 8.210 nan 0.000 0.438 13 R N 2.710 123.073 120.500 -0.228 0.000 2.257 13 R HA 0.240 4.580 4.340 0.000 0.000 0.195 13 R C 0.074 176.269 176.300 -0.175 0.000 0.921 13 R CA 0.186 56.164 56.100 -0.204 0.000 1.069 13 R CB 0.973 31.098 30.300 -0.292 0.000 1.115 13 R HN 0.597 nan 8.270 nan 0.000 0.571 14 E N 0.658 120.703 120.200 -0.258 0.000 2.354 14 E HA 0.332 4.682 4.350 0.000 0.000 0.283 14 E C -1.543 174.823 176.600 -0.391 0.000 0.938 14 E CA -0.454 55.775 56.400 -0.287 0.000 0.777 14 E CB 1.792 31.342 29.700 -0.250 0.000 1.222 14 E HN -0.039 nan 8.360 nan 0.000 0.423 15 I N 3.287 123.593 120.570 -0.439 0.000 2.433 15 I HA 0.395 4.565 4.170 0.000 0.000 0.292 15 I C -0.586 175.234 176.117 -0.496 0.000 1.001 15 I CA -0.906 60.053 61.300 -0.568 0.000 1.119 15 I CB 1.710 39.278 38.000 -0.721 0.000 1.289 15 I HN 0.359 nan 8.210 nan 0.000 0.438 16 N N 7.381 125.760 118.700 -0.536 0.000 2.442 16 N HA 0.576 5.316 4.740 0.000 0.000 0.274 16 N C -1.171 174.099 175.510 -0.400 0.000 1.002 16 N CA -0.443 52.366 53.050 -0.403 0.000 0.910 16 N CB 2.356 40.640 38.487 -0.338 0.000 1.244 16 N HN 0.352 nan 8.380 nan 0.000 0.492 17 L N -0.529 120.527 121.223 -0.279 0.000 2.194 17 L HA 0.866 5.206 4.340 0.000 0.000 0.248 17 L C 0.099 176.900 176.870 -0.114 0.000 1.071 17 L CA -0.989 53.751 54.840 -0.166 0.000 0.901 17 L CB 1.163 43.210 42.059 -0.021 0.000 1.497 17 L HN 0.394 nan 8.230 nan 0.000 0.442 18 S N -1.041 114.612 115.700 -0.077 0.000 2.564 18 S HA 0.890 5.360 4.470 0.000 0.000 0.274 18 S C -1.212 173.428 174.600 0.066 0.000 1.124 18 S CA -0.455 57.709 58.200 -0.060 0.000 0.869 18 S CB 1.543 64.655 63.200 -0.147 0.000 1.105 18 S HN 1.295 nan 8.310 nan 0.000 0.472 19 Y N -0.062 120.313 120.300 0.124 0.000 2.677 19 Y HA 0.718 5.268 4.550 0.000 0.000 0.334 19 Y C -1.149 175.018 175.900 0.445 0.000 1.154 19 Y CA -1.127 57.142 58.100 0.283 0.000 1.070 19 Y CB 1.068 39.644 38.460 0.193 0.000 1.294 19 Y HN 0.766 nan 8.280 nan 0.000 0.475 20 N N 1.402 120.417 118.700 0.526 0.000 2.258 20 N HA 0.162 4.902 4.740 0.000 0.000 0.299 20 N C -0.074 175.616 175.510 0.299 0.000 1.047 20 N CA -0.558 52.647 53.050 0.258 0.000 0.814 20 N CB 2.481 41.056 38.487 0.147 0.000 1.413 20 N HN 0.973 nan 8.380 nan 0.000 0.478 21 K N 2.263 122.795 120.400 0.220 0.000 2.362 21 K HA -0.039 4.281 4.320 0.000 0.000 0.200 21 K C 0.372 177.026 176.600 0.090 0.000 1.046 21 K CA 1.422 57.822 56.287 0.189 0.000 0.952 21 K CB 0.313 32.904 32.500 0.152 0.000 0.753 21 K HN 0.597 nan 8.250 nan 0.000 0.466 22 E N -0.730 119.505 120.200 0.059 0.000 2.460 22 E HA -0.012 4.338 4.350 0.000 0.000 0.200 22 E C 1.137 177.723 176.600 -0.022 0.000 1.011 22 E CA 0.818 57.226 56.400 0.014 0.000 0.912 22 E CB 0.893 30.598 29.700 0.008 0.000 0.953 22 E HN 0.436 nan 8.360 nan 0.000 0.494 23 T N -1.605 112.940 114.554 -0.014 0.000 3.518 23 T HA 0.666 5.016 4.350 0.000 0.000 0.211 23 T C 0.666 175.248 174.700 -0.196 0.000 0.940 23 T CA 0.208 62.203 62.100 -0.174 0.000 1.307 23 T CB 0.370 69.094 68.868 -0.240 0.000 1.392 23 T HN 0.096 nan 8.240 nan 0.000 0.382 24 A N -0.147 122.640 122.820 -0.055 0.000 2.573 24 A HA 0.623 4.943 4.320 0.000 0.000 0.310 24 A C -1.565 176.211 177.584 0.321 0.000 1.142 24 A CA -0.891 51.179 52.037 0.055 0.000 0.620 24 A CB 0.070 18.998 19.000 -0.120 0.000 1.382 24 A HN 0.435 nan 8.150 nan 0.000 0.545 25 I N 1.331 122.049 120.570 0.247 0.000 2.575 25 I HA 0.381 4.551 4.170 0.000 0.000 0.285 25 I C 1.215 177.382 176.117 0.084 0.000 1.085 25 I CA 1.144 62.553 61.300 0.182 0.000 1.403 25 I CB 0.503 38.551 38.000 0.079 0.000 1.409 25 I HN 0.901 nan 8.210 nan 0.000 0.557 26 G N 5.847 114.445 108.800 -0.337 0.000 2.583 26 G HA2 0.105 4.065 3.960 0.000 0.000 0.214 26 G HA3 0.105 4.065 3.960 0.000 0.000 0.214 26 G C -0.057 174.533 174.900 -0.518 0.000 2.072 26 G CA -0.153 44.386 45.100 -0.935 0.000 0.745 26 G HN 0.558 nan 8.290 nan 0.000 0.762 27 D N 0.101 120.196 120.400 -0.509 0.000 2.339 27 D HA 0.430 5.070 4.640 0.000 0.000 0.245 27 D C -1.476 174.788 176.300 -0.060 0.000 1.115 27 D CA 0.390 54.250 54.000 -0.234 0.000 0.917 27 D CB 2.217 42.882 40.800 -0.226 0.000 1.192 27 D HN -0.005 nan 8.370 nan 0.000 0.428 28 F N 1.072 120.893 119.950 -0.216 0.000 2.561 28 F HA 0.230 4.757 4.527 0.000 0.000 0.313 28 F C -0.977 174.691 175.800 -0.219 0.000 1.126 28 F CA -0.482 57.398 58.000 -0.200 0.000 0.918 28 F CB 1.754 40.660 39.000 -0.156 0.000 1.199 28 F HN 0.039 nan 8.300 nan 0.000 0.444 29 Q N 5.258 124.593 119.800 -0.775 0.000 2.327 29 Q HA 0.532 4.872 4.340 0.000 0.000 0.265 29 Q C -2.134 173.460 176.000 -0.677 0.000 0.993 29 Q CA -0.476 54.976 55.803 -0.585 0.000 0.885 29 Q CB 2.441 30.922 28.738 -0.428 0.000 1.379 29 Q HN 0.747 nan 8.270 nan 0.000 0.408 30 V N 2.334 121.921 119.914 -0.546 0.000 2.823 30 V HA 0.749 4.869 4.120 0.000 0.000 0.312 30 V C -1.413 174.302 176.094 -0.632 0.000 1.072 30 V CA -0.449 61.459 62.300 -0.654 0.000 0.937 30 V CB 2.280 33.656 31.823 -0.746 0.000 1.013 30 V HN 0.489 nan 8.190 nan 0.000 0.430 31 V N 6.872 126.442 119.914 -0.572 0.000 2.333 31 V HA 0.465 4.585 4.120 0.000 0.000 0.274 31 V C -0.597 175.218 176.094 -0.466 0.000 1.028 31 V CA -0.328 61.718 62.300 -0.424 0.000 0.851 31 V CB 0.562 32.206 31.823 -0.298 0.000 1.000 31 V HN 0.868 nan 8.190 nan 0.000 0.456 32 Y N 2.041 122.173 120.300 -0.279 0.000 2.374 32 Y HA 0.427 4.977 4.550 0.000 0.000 0.322 32 Y C 0.495 176.230 175.900 -0.275 0.000 1.275 32 Y CA -0.798 57.100 58.100 -0.336 0.000 1.307 32 Y CB 0.816 38.797 38.460 -0.797 0.000 1.282 32 Y HN 0.623 nan 8.280 nan 0.000 0.509 33 D N 1.139 121.474 120.400 -0.108 0.000 2.232 33 D HA 0.342 4.982 4.640 0.000 0.000 0.242 33 D C -1.635 174.687 176.300 0.038 0.000 1.093 33 D CA -0.404 53.473 54.000 -0.206 0.000 0.845 33 D CB 0.789 41.249 40.800 -0.567 0.000 1.124 33 D HN 0.352 nan 8.370 nan 0.000 0.467 34 L N 4.741 126.015 121.223 0.085 0.000 2.337 34 L HA 0.430 4.770 4.340 0.000 0.000 0.269 34 L C -0.606 176.322 176.870 0.096 0.000 1.018 34 L CA -0.386 54.533 54.840 0.130 0.000 0.876 34 L CB 0.229 42.374 42.059 0.142 0.000 1.236 34 L HN 0.524 nan 8.230 nan 0.000 0.436 35 N N 4.354 123.109 118.700 0.092 0.000 2.725 35 N HA -0.225 4.515 4.740 0.000 0.000 0.251 35 N C 0.939 176.511 175.510 0.103 0.000 1.031 35 N CA 1.199 54.301 53.050 0.088 0.000 0.720 35 N CB -1.058 37.464 38.487 0.058 0.000 0.930 35 N HN 1.187 nan 8.380 nan 0.000 0.543 36 G N -2.221 106.662 108.800 0.138 0.000 2.157 36 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 36 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 36 G C -0.116 174.849 174.900 0.108 0.000 0.979 36 G CA 0.440 45.634 45.100 0.157 0.000 0.650 36 G HN 0.595 nan 8.290 nan 0.000 0.529 37 S N 0.659 116.402 115.700 0.072 0.000 2.541 37 S HA 0.676 5.146 4.470 0.000 0.000 0.280 37 S C -2.780 171.837 174.600 0.028 0.000 1.112 37 S CA -0.981 57.249 58.200 0.051 0.000 0.925 37 S CB 2.859 66.097 63.200 0.064 0.000 1.067 37 S HN 0.087 nan 8.310 nan 0.000 0.479 38 P HA 0.079 nan 4.420 nan 0.000 0.265 38 P C -1.405 175.912 177.300 0.028 0.000 1.187 38 P CA 0.275 63.349 63.100 -0.044 0.000 0.766 38 P CB 0.117 31.774 31.700 -0.072 0.000 0.820 39 Y N 2.971 123.200 120.300 -0.119 0.000 2.373 39 Y HA 0.318 4.868 4.550 0.000 0.000 0.327 39 Y C -0.863 174.957 175.900 -0.134 0.000 1.036 39 Y CA -0.900 57.142 58.100 -0.097 0.000 1.265 39 Y CB 0.988 39.389 38.460 -0.098 0.000 1.108 39 Y HN -0.000 nan 8.280 nan 0.000 0.471 40 V N 6.213 125.817 119.914 -0.516 0.000 2.421 40 V HA 0.283 4.403 4.120 0.000 0.000 0.271 40 V C 1.031 176.949 176.094 -0.294 0.000 1.031 40 V CA 0.424 62.513 62.300 -0.353 0.000 1.032 40 V CB 0.194 31.832 31.823 -0.307 0.000 1.009 40 V HN 0.922 nan 8.190 nan 0.000 0.477 41 G N 3.713 112.465 108.800 -0.079 0.000 2.572 41 G HA2 0.271 4.231 3.960 0.000 0.000 0.261 41 G HA3 0.271 4.231 3.960 0.000 0.000 0.261 41 G C -0.190 174.671 174.900 -0.065 0.000 1.197 41 G CA -0.393 44.769 45.100 0.103 0.000 0.870 41 G HN 0.662 nan 8.290 nan 0.000 0.548 42 Q N -0.335 119.449 119.800 -0.025 0.000 2.386 42 Q HA -0.055 4.285 4.340 0.000 0.000 0.282 42 Q C 0.251 175.932 176.000 -0.532 0.000 1.050 42 Q CA 0.041 55.727 55.803 -0.193 0.000 0.918 42 Q CB 0.378 29.076 28.738 -0.067 0.000 1.266 42 Q HN 0.671 nan 8.270 nan 0.000 0.423 43 N N 2.752 121.164 118.700 -0.479 0.000 2.414 43 N HA 0.037 4.777 4.740 0.000 0.000 0.256 43 N C -1.179 173.959 175.510 -0.621 0.000 1.029 43 N CA -0.400 52.334 53.050 -0.528 0.000 0.948 43 N CB 0.525 38.831 38.487 -0.301 0.000 1.102 43 N HN 0.504 nan 8.380 nan 0.000 0.496 44 H N 1.888 120.813 119.070 -0.241 0.000 2.705 44 H HA 0.174 4.730 4.556 0.000 0.000 0.291 44 H C -0.019 175.204 175.328 -0.175 0.000 1.085 44 H CA -0.352 55.542 56.048 -0.257 0.000 1.357 44 H CB 0.875 30.295 29.762 -0.570 0.000 1.419 44 H HN 0.531 nan 8.280 nan 0.000 0.462 45 S N 1.782 117.461 115.700 -0.035 0.000 2.621 45 S HA 0.382 4.852 4.470 0.000 0.000 0.302 45 S C 0.372 174.938 174.600 -0.056 0.000 1.093 45 S CA -1.048 57.114 58.200 -0.064 0.000 1.017 45 S CB 2.340 65.512 63.200 -0.047 0.000 1.077 45 S HN 0.526 nan 8.310 nan 0.000 0.517 46 S N 0.354 115.982 115.700 -0.119 0.000 2.592 46 S HA 0.342 4.812 4.470 0.000 0.000 0.271 46 S C 0.570 175.174 174.600 0.007 0.000 1.326 46 S CA -0.635 57.467 58.200 -0.165 0.000 1.024 46 S CB -0.331 62.747 63.200 -0.202 0.000 0.921 46 S HN 0.519 nan 8.310 nan 0.000 0.527 47 F N 2.594 122.468 119.950 -0.127 0.000 2.216 47 F HA 0.083 4.610 4.527 0.000 0.000 0.300 47 F C 1.263 176.909 175.800 -0.257 0.000 1.085 47 F CA 0.426 58.326 58.000 -0.166 0.000 1.326 47 F CB -1.189 37.724 39.000 -0.146 0.000 1.027 47 F HN 0.606 nan 8.300 nan 0.000 0.497 48 I N -3.526 116.944 120.570 -0.168 0.000 3.861 48 I HA 0.629 4.799 4.170 0.000 0.000 0.262 48 I C 0.068 176.154 176.117 -0.052 0.000 1.269 48 I CA -0.756 60.402 61.300 -0.238 0.000 1.140 48 I CB 1.440 39.098 38.000 -0.569 0.000 1.424 48 I HN -0.312 nan 8.210 nan 0.000 0.527 49 S N -1.233 114.390 115.700 -0.129 0.000 2.709 49 S HA 0.759 5.229 4.470 0.000 0.000 0.302 49 S C 0.050 174.477 174.600 -0.289 0.000 1.127 49 S CA 0.004 58.148 58.200 -0.093 0.000 0.905 49 S CB 1.477 64.630 63.200 -0.079 0.000 1.151 49 S HN 1.442 nan 8.310 nan 0.000 0.510 50 G N 0.265 108.926 108.800 -0.231 0.000 2.145 50 G HA2 -0.143 3.817 3.960 0.000 0.000 0.176 50 G HA3 -0.143 3.817 3.960 0.000 0.000 0.176 50 G C -0.489 174.187 174.900 -0.373 0.000 1.013 50 G CA -0.588 44.335 45.100 -0.295 0.000 0.689 50 G HN 0.354 nan 8.290 nan 0.000 0.506 51 F N 0.674 120.580 119.950 -0.073 0.000 2.440 51 F HA 0.705 5.232 4.527 0.000 0.000 0.328 51 F C 0.945 176.624 175.800 -0.202 0.000 1.070 51 F CA -0.491 57.438 58.000 -0.120 0.000 1.011 51 F CB 1.742 40.693 39.000 -0.082 0.000 1.226 51 F HN -0.060 nan 8.300 nan 0.000 0.491 52 T N 4.141 118.590 114.554 -0.175 0.000 2.767 52 T HA 0.350 4.700 4.350 0.000 0.000 0.284 52 T C -2.569 171.966 174.700 -0.275 0.000 0.973 52 T CA -1.342 60.573 62.100 -0.310 0.000 0.996 52 T CB 1.187 69.722 68.868 -0.555 0.000 0.927 52 T HN 0.200 nan 8.240 nan 0.000 0.456 53 P HA 0.530 nan 4.420 nan 0.000 0.279 53 P C -1.144 176.120 177.300 -0.061 0.000 1.252 53 P CA -0.518 62.528 63.100 -0.091 0.000 0.811 53 P CB 1.002 32.655 31.700 -0.079 0.000 1.035 54 V N 1.102 120.962 119.914 -0.090 0.000 2.851 54 V HA 0.407 4.527 4.120 0.000 0.000 0.307 54 V C -0.217 175.777 176.094 -0.167 0.000 1.129 54 V CA -0.680 61.550 62.300 -0.117 0.000 0.932 54 V CB 2.213 33.863 31.823 -0.287 0.000 1.024 54 V HN 0.570 nan 8.190 nan 0.000 0.426 55 K N 4.437 124.757 120.400 -0.133 0.000 2.358 55 K HA 0.732 5.052 4.320 0.000 0.000 0.260 55 K C -1.496 174.999 176.600 -0.175 0.000 0.956 55 K CA -0.558 55.628 56.287 -0.167 0.000 0.834 55 K CB 1.433 33.856 32.500 -0.128 0.000 1.102 55 K HN 0.685 nan 8.250 nan 0.000 0.431 56 I N 3.377 123.783 120.570 -0.274 0.000 2.359 56 I HA 0.152 4.322 4.170 0.000 0.000 0.284 56 I C -0.469 175.445 176.117 -0.340 0.000 1.018 56 I CA -0.532 60.542 61.300 -0.377 0.000 1.173 56 I CB 1.901 39.560 38.000 -0.568 0.000 1.326 56 I HN 0.522 nan 8.210 nan 0.000 0.462 57 S N 7.169 122.728 115.700 -0.235 0.000 2.567 57 S HA 0.393 4.863 4.470 0.000 0.000 0.262 57 S C 0.076 174.619 174.600 -0.095 0.000 1.237 57 S CA -0.688 57.420 58.200 -0.154 0.000 1.093 57 S CB 0.022 63.170 63.200 -0.087 0.000 1.095 57 S HN 0.267 nan 8.310 nan 0.000 0.489 58 L N 2.296 123.459 121.223 -0.100 0.000 2.483 58 L HA 0.202 4.542 4.340 0.000 0.000 0.275 58 L C 0.983 177.901 176.870 0.081 0.000 1.220 58 L CA 0.214 55.061 54.840 0.011 0.000 0.833 58 L CB -0.255 41.835 42.059 0.053 0.000 1.102 58 L HN 0.475 nan 8.230 nan 0.000 0.490 59 D N 1.415 121.880 120.400 0.109 0.000 2.631 59 D HA 0.084 4.724 4.640 0.000 0.000 0.227 59 D C -0.083 176.312 176.300 0.158 0.000 1.146 59 D CA -0.362 53.708 54.000 0.117 0.000 1.009 59 D CB -0.553 40.297 40.800 0.083 0.000 1.057 59 D HN 0.245 nan 8.370 nan 0.000 0.509 60 F N 2.678 122.660 119.950 0.053 0.000 2.563 60 F HA 0.280 4.807 4.527 0.000 0.000 0.363 60 F C -1.329 174.512 175.800 0.068 0.000 1.123 60 F CA -1.417 56.629 58.000 0.076 0.000 1.307 60 F CB 0.978 40.014 39.000 0.059 0.000 1.115 60 F HN 0.195 nan 8.300 nan 0.000 0.592 61 P HA 0.085 nan 4.420 nan 0.000 0.274 61 P C 0.478 177.636 177.300 -0.238 0.000 1.352 61 P CA 0.408 62.908 63.100 -1.000 0.000 0.947 61 P CB 0.147 31.039 31.700 -1.348 0.000 1.437 62 S N -1.572 114.087 115.700 -0.068 0.000 2.562 62 S HA 0.052 4.522 4.470 0.000 0.000 0.221 62 S C 0.655 175.334 174.600 0.132 0.000 0.975 62 S CA -0.100 58.137 58.200 0.061 0.000 0.918 62 S CB -0.218 62.997 63.200 0.025 0.000 0.772 62 S HN 0.220 nan 8.310 nan 0.000 0.531 63 E N 0.341 120.620 120.200 0.132 0.000 2.199 63 E HA 0.521 4.871 4.350 0.000 0.000 0.265 63 E C -1.696 175.006 176.600 0.170 0.000 0.882 63 E CA -1.056 55.374 56.400 0.049 0.000 0.759 63 E CB 1.306 31.047 29.700 0.069 0.000 1.148 63 E HN 0.530 nan 8.360 nan 0.000 0.412 64 Y N 1.499 121.877 120.300 0.129 0.000 2.519 64 Y HA 0.468 5.018 4.550 0.000 0.000 0.336 64 Y C -0.695 175.311 175.900 0.175 0.000 1.089 64 Y CA -1.328 56.867 58.100 0.159 0.000 1.025 64 Y CB 0.328 38.874 38.460 0.142 0.000 1.318 64 Y HN 0.333 nan 8.280 nan 0.000 0.452 65 I N 2.769 123.526 120.570 0.312 0.000 2.775 65 I HA -0.005 4.165 4.170 0.000 0.000 0.290 65 I C 0.980 177.277 176.117 0.301 0.000 1.203 65 I CA 1.279 62.761 61.300 0.302 0.000 1.433 65 I CB 1.059 39.294 38.000 0.391 0.000 1.354 65 I HN 1.007 nan 8.210 nan 0.000 0.579 66 T N 0.860 115.545 114.554 0.219 0.000 2.975 66 T HA 0.254 4.604 4.350 0.000 0.000 0.261 66 T C 0.187 174.990 174.700 0.172 0.000 0.984 66 T CA -0.331 61.886 62.100 0.194 0.000 0.911 66 T CB 0.340 69.279 68.868 0.117 0.000 1.127 66 T HN 0.669 nan 8.240 nan 0.000 0.514 67 E N 0.360 120.673 120.200 0.188 0.000 2.352 67 E HA 0.565 4.915 4.350 0.000 0.000 0.280 67 E C -2.130 174.579 176.600 0.182 0.000 0.930 67 E CA -0.833 55.660 56.400 0.156 0.000 0.765 67 E CB 2.620 32.378 29.700 0.096 0.000 1.219 67 E HN 0.082 nan 8.360 nan 0.000 0.434 68 V N 2.917 122.927 119.914 0.161 0.000 2.531 68 V HA 0.660 4.780 4.120 0.000 0.000 0.301 68 V C -0.609 175.508 176.094 0.039 0.000 1.034 68 V CA -0.454 61.915 62.300 0.115 0.000 0.865 68 V CB 1.464 33.456 31.823 0.281 0.000 0.995 68 V HN 0.764 nan 8.190 nan 0.000 0.424 69 S N 2.501 118.102 115.700 -0.165 0.000 2.607 69 S HA 1.025 5.495 4.470 0.000 0.000 0.273 69 S C -0.358 173.812 174.600 -0.717 0.000 1.148 69 S CA -0.131 57.785 58.200 -0.472 0.000 0.833 69 S CB 2.354 65.371 63.200 -0.304 0.000 1.130 69 S HN 1.488 nan 8.310 nan 0.000 0.470 70 G N -0.343 107.694 108.800 -1.272 0.000 2.494 70 G HA2 0.570 4.530 3.960 0.000 0.000 0.308 70 G HA3 0.570 4.530 3.960 0.000 0.000 0.308 70 G C -2.452 172.227 174.900 -0.370 0.000 1.263 70 G CA -0.691 44.054 45.100 -0.593 0.000 0.840 70 G HN 0.667 nan 8.290 nan 0.000 0.479 71 Y N -0.230 120.010 120.300 -0.101 0.000 2.512 71 Y HA 0.650 5.200 4.550 0.000 0.000 0.348 71 Y C 0.367 176.381 175.900 0.190 0.000 0.990 71 Y CA -0.494 57.638 58.100 0.054 0.000 1.033 71 Y CB 2.992 41.453 38.460 0.001 0.000 1.259 71 Y HN 0.702 nan 8.280 nan 0.000 0.461 72 T N -0.630 114.123 114.554 0.331 0.000 2.863 72 T HA 0.928 5.278 4.350 0.000 0.000 0.285 72 T C -0.292 174.515 174.700 0.178 0.000 1.009 72 T CA -0.604 61.641 62.100 0.243 0.000 0.989 72 T CB 1.861 70.853 68.868 0.207 0.000 1.004 72 T HN 0.970 nan 8.240 nan 0.000 0.455 73 G N 1.211 110.088 108.800 0.129 0.000 2.663 73 G HA2 0.430 4.390 3.960 0.000 0.000 0.299 73 G HA3 0.430 4.390 3.960 0.000 0.000 0.299 73 G C -1.605 173.332 174.900 0.062 0.000 1.372 73 G CA -0.924 44.229 45.100 0.089 0.000 0.781 73 G HN 0.842 nan 8.290 nan 0.000 0.491 74 N N -0.056 118.667 118.700 0.038 0.000 2.419 74 N HA 0.447 5.187 4.740 0.000 0.000 0.264 74 N C -1.072 174.430 175.510 -0.013 0.000 1.031 74 N CA -0.021 53.045 53.050 0.027 0.000 0.951 74 N CB 1.559 40.056 38.487 0.017 0.000 1.101 74 N HN 0.177 nan 8.380 nan 0.000 0.488 75 V N 2.945 122.845 119.914 -0.023 0.000 2.447 75 V HA 0.167 4.287 4.120 0.000 0.000 0.292 75 V C 0.731 176.834 176.094 0.015 0.000 1.021 75 V CA -0.690 61.526 62.300 -0.139 0.000 0.850 75 V CB 0.985 32.515 31.823 -0.489 0.000 1.005 75 V HN 0.865 nan 8.190 nan 0.000 0.426 76 S N 4.084 119.810 115.700 0.043 0.000 3.581 76 S HA -0.184 4.286 4.470 0.000 0.000 0.354 76 S C 1.374 176.068 174.600 0.156 0.000 1.059 76 S CA 1.524 59.816 58.200 0.153 0.000 1.060 76 S CB -1.300 62.060 63.200 0.267 0.000 0.908 76 S HN 2.805 nan 8.310 nan 0.000 0.475 77 G N -1.380 107.434 108.800 0.024 0.000 2.176 77 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 77 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 77 G C -0.080 174.648 174.900 -0.286 0.000 0.979 77 G CA 0.361 45.374 45.100 -0.145 0.000 0.641 77 G HN 1.022 nan 8.290 nan 0.000 0.530 78 Y N -0.522 119.826 120.300 0.079 0.000 2.419 78 Y HA 0.598 5.148 4.550 0.000 0.000 0.328 78 Y C 0.647 176.599 175.900 0.087 0.000 1.162 78 Y CA -0.947 57.215 58.100 0.104 0.000 1.174 78 Y CB 2.027 40.595 38.460 0.181 0.000 1.228 78 Y HN 0.020 nan 8.280 nan 0.000 0.473 79 V N 4.841 124.899 119.914 0.239 0.000 2.364 79 V HA 0.434 4.554 4.120 0.000 0.000 0.272 79 V C -0.149 176.067 176.094 0.203 0.000 1.036 79 V CA -0.377 62.025 62.300 0.170 0.000 0.880 79 V CB 0.474 32.371 31.823 0.125 0.000 0.991 79 V HN 0.637 nan 8.190 nan 0.000 0.460 80 V N 3.850 123.866 119.914 0.169 0.000 3.119 80 V HA 0.686 4.806 4.120 0.000 0.000 0.311 80 V C -0.431 175.753 176.094 0.150 0.000 1.259 80 V CA -0.913 61.492 62.300 0.175 0.000 1.067 80 V CB 2.219 34.161 31.823 0.198 0.000 1.123 80 V HN 0.293 nan 8.190 nan 0.000 0.463 81 V N 2.033 122.033 119.914 0.144 0.000 2.334 81 V HA 0.436 4.556 4.120 0.000 0.000 0.267 81 V C 1.248 177.413 176.094 0.119 0.000 1.040 81 V CA -0.261 62.129 62.300 0.149 0.000 0.866 81 V CB 0.294 32.171 31.823 0.090 0.000 1.019 81 V HN 0.892 nan 8.190 nan 0.000 0.468 82 R N 2.106 122.680 120.500 0.123 0.000 2.210 82 R HA 0.211 4.551 4.340 0.000 0.000 0.203 82 R C 0.710 177.051 176.300 0.068 0.000 1.010 82 R CA 0.261 56.402 56.100 0.068 0.000 1.008 82 R CB 0.420 30.739 30.300 0.032 0.000 0.923 82 R HN 0.558 nan 8.270 nan 0.000 0.469 83 S N -0.163 115.593 115.700 0.094 0.000 2.579 83 S HA 0.630 5.100 4.470 0.000 0.000 0.272 83 S C -2.014 172.613 174.600 0.045 0.000 1.141 83 S CA -0.664 57.566 58.200 0.050 0.000 0.843 83 S CB 1.477 64.681 63.200 0.008 0.000 1.122 83 S HN 0.004 nan 8.310 nan 0.000 0.468 84 L N 1.681 122.915 121.223 0.018 0.000 2.506 84 L HA 0.725 5.065 4.340 0.000 0.000 0.257 84 L C -1.075 175.758 176.870 -0.063 0.000 0.964 84 L CA 0.120 54.931 54.840 -0.048 0.000 0.836 84 L CB 2.250 44.304 42.059 -0.008 0.000 1.384 84 L HN 0.744 nan 8.230 nan 0.000 0.410 85 T N 2.883 117.298 114.554 -0.231 0.000 2.952 85 T HA 0.648 4.998 4.350 0.000 0.000 0.305 85 T C -1.365 173.202 174.700 -0.223 0.000 1.064 85 T CA -0.206 61.810 62.100 -0.139 0.000 1.008 85 T CB 0.935 69.729 68.868 -0.125 0.000 1.078 85 T HN 0.171 nan 8.240 nan 0.000 0.459 86 F N 2.300 122.399 119.950 0.249 0.000 2.449 86 F HA 0.516 5.043 4.527 0.000 0.000 0.342 86 F C 0.504 176.480 175.800 0.293 0.000 1.127 86 F CA -0.899 57.274 58.000 0.290 0.000 0.975 86 F CB 1.586 40.769 39.000 0.305 0.000 1.146 86 F HN 0.104 nan 8.300 nan 0.000 0.444 87 K N 3.166 123.769 120.400 0.338 0.000 2.293 87 K HA 0.406 4.727 4.320 0.000 0.000 0.267 87 K C -0.089 176.646 176.600 0.226 0.000 1.010 87 K CA -0.245 56.175 56.287 0.221 0.000 0.875 87 K CB 1.281 33.847 32.500 0.111 0.000 1.106 87 K HN 0.843 nan 8.250 nan 0.000 0.450 88 T N -0.324 114.356 114.554 0.211 0.000 2.892 88 T HA 0.153 4.503 4.350 0.000 0.000 0.280 88 T C 1.235 175.923 174.700 -0.020 0.000 1.004 88 T CA -0.578 61.589 62.100 0.112 0.000 0.950 88 T CB 0.598 69.555 68.868 0.150 0.000 1.309 88 T HN 0.601 nan 8.240 nan 0.000 0.592 89 N N -0.048 118.547 118.700 -0.174 0.000 2.512 89 N HA -0.025 4.715 4.740 0.000 0.000 0.183 89 N C 1.015 176.468 175.510 -0.095 0.000 1.073 89 N CA 0.560 53.499 53.050 -0.185 0.000 0.911 89 N CB -0.147 38.123 38.487 -0.361 0.000 0.964 89 N HN 0.664 nan 8.380 nan 0.000 0.447 90 K N -1.090 119.277 120.400 -0.056 0.000 2.435 90 K HA 0.248 4.568 4.320 0.000 0.000 0.199 90 K C 0.313 176.889 176.600 -0.040 0.000 1.153 90 K CA 0.041 56.311 56.287 -0.029 0.000 0.974 90 K CB 1.198 33.697 32.500 -0.001 0.000 0.997 90 K HN -0.014 nan 8.250 nan 0.000 0.547 91 K N 0.294 120.660 120.400 -0.056 0.000 2.578 91 K HA 0.272 4.592 4.320 0.000 0.000 0.287 91 K C -1.529 174.903 176.600 -0.280 0.000 1.010 91 K CA -0.409 55.758 56.287 -0.201 0.000 0.889 91 K CB 2.448 34.755 32.500 -0.323 0.000 1.514 91 K HN -0.212 nan 8.250 nan 0.000 0.424 92 T N 1.505 115.820 114.554 -0.398 0.000 2.823 92 T HA 0.520 4.870 4.350 0.000 0.000 0.279 92 T C -1.507 172.908 174.700 -0.474 0.000 0.998 92 T CA -0.335 61.593 62.100 -0.286 0.000 0.994 92 T CB 0.328 69.106 68.868 -0.148 0.000 0.960 92 T HN 0.290 nan 8.240 nan 0.000 0.448 93 Y N 1.502 121.861 120.300 0.099 0.000 2.338 93 Y HA 0.633 5.183 4.550 0.000 0.000 0.328 93 Y C 0.798 176.664 175.900 -0.058 0.000 0.965 93 Y CA -0.403 57.782 58.100 0.142 0.000 1.208 93 Y CB 1.591 40.254 38.460 0.338 0.000 1.132 93 Y HN 1.083 nan 8.280 nan 0.000 0.469 94 G N 3.046 111.597 108.800 -0.414 0.000 2.353 94 G HA2 0.072 4.032 3.960 0.000 0.000 0.615 94 G HA3 0.072 4.032 3.960 0.000 0.000 0.615 94 G C -3.152 171.471 174.900 -0.463 0.000 1.280 94 G CA -1.455 43.121 45.100 -0.872 0.000 1.000 94 G HN 0.383 nan 8.290 nan 0.000 0.516 95 P HA 0.627 nan 4.420 nan 0.000 0.274 95 P C -1.310 175.590 177.300 -0.667 0.000 1.246 95 P CA -0.184 62.649 63.100 -0.445 0.000 0.795 95 P CB 0.294 31.843 31.700 -0.251 0.000 1.006 96 Y N -0.611 119.552 120.300 -0.228 0.000 2.425 96 Y HA 0.569 5.119 4.550 0.000 0.000 0.344 96 Y C 1.175 176.854 175.900 -0.368 0.000 0.969 96 Y CA 0.241 58.035 58.100 -0.510 0.000 1.052 96 Y CB 1.846 39.981 38.460 -0.541 0.000 1.215 96 Y HN 0.896 nan 8.280 nan 0.000 0.451 97 G N 0.394 109.039 108.800 -0.257 0.000 2.484 97 G HA2 -0.118 3.842 3.960 0.000 0.000 0.225 97 G HA3 -0.118 3.842 3.960 0.000 0.000 0.225 97 G C -1.668 173.218 174.900 -0.023 0.000 1.250 97 G CA -0.681 44.443 45.100 0.039 0.000 0.926 97 G HN 0.629 nan 8.290 nan 0.000 0.581 98 V N 1.524 121.418 119.914 -0.032 0.000 2.370 98 V HA 0.551 4.671 4.120 0.000 0.000 0.279 98 V C 1.102 177.049 176.094 -0.244 0.000 1.029 98 V CA 0.458 62.694 62.300 -0.107 0.000 0.870 98 V CB 1.277 33.055 31.823 -0.075 0.000 0.984 98 V HN 1.436 nan 8.190 nan 0.000 0.451 99 T N 0.878 115.201 114.554 -0.385 0.000 4.098 99 T HA 0.388 4.738 4.350 0.000 0.000 0.291 99 T C 0.062 174.197 174.700 -0.941 0.000 1.440 99 T CA -0.228 61.349 62.100 -0.871 0.000 1.164 99 T CB 0.005 68.450 68.868 -0.705 0.000 1.313 99 T HN 0.593 nan 8.240 nan 0.000 0.951 100 S N 0.877 116.210 115.700 -0.611 0.000 2.541 100 S HA 0.825 5.295 4.470 0.000 0.000 0.271 100 S C 0.207 174.872 174.600 0.109 0.000 1.133 100 S CA 0.429 58.515 58.200 -0.189 0.000 0.876 100 S CB 1.252 64.377 63.200 -0.124 0.000 1.105 100 S HN 1.546 nan 8.310 nan 0.000 0.470 101 G N 2.126 111.063 108.800 0.228 0.000 2.395 101 G HA2 0.024 3.984 3.960 0.000 0.000 0.201 101 G HA3 0.024 3.984 3.960 0.000 0.000 0.201 101 G C -0.751 174.297 174.900 0.246 0.000 1.206 101 G CA -0.123 45.111 45.100 0.223 0.000 1.210 101 G HN 1.165 nan 8.290 nan 0.000 0.557 102 T N 4.338 118.985 114.554 0.155 0.000 2.770 102 T HA 0.682 5.032 4.350 0.000 0.000 0.283 102 T C -2.377 172.213 174.700 -0.184 0.000 0.988 102 T CA -0.568 61.536 62.100 0.007 0.000 0.957 102 T CB 2.299 71.191 68.868 0.040 0.000 0.930 102 T HN 0.571 nan 8.240 nan 0.000 0.443 103 P HA 0.500 nan 4.420 nan 0.000 0.276 103 P C -1.113 176.057 177.300 -0.218 0.000 1.244 103 P CA -0.570 62.078 63.100 -0.753 0.000 0.801 103 P CB 0.619 31.819 31.700 -0.833 0.000 1.006 104 F N -0.721 119.090 119.950 -0.231 0.000 2.619 104 F HA 0.666 5.193 4.527 0.000 0.000 0.308 104 F C -1.225 174.537 175.800 -0.063 0.000 1.097 104 F CA -0.996 56.944 58.000 -0.099 0.000 0.953 104 F CB 1.841 40.823 39.000 -0.030 0.000 1.287 104 F HN 0.324 nan 8.300 nan 0.000 0.446 105 N N 3.692 122.456 118.700 0.106 0.000 2.331 105 N HA 0.429 5.169 4.740 0.000 0.000 0.280 105 N C -2.431 173.172 175.510 0.155 0.000 1.155 105 N CA -0.683 52.392 53.050 0.041 0.000 0.822 105 N CB 2.470 40.923 38.487 -0.056 0.000 1.619 105 N HN 1.028 nan 8.380 nan 0.000 0.476 106 L N 1.673 122.990 121.223 0.157 0.000 2.490 106 L HA 0.461 4.801 4.340 0.000 0.000 0.256 106 L C -2.844 174.095 176.870 0.115 0.000 1.089 106 L CA -1.301 53.623 54.840 0.139 0.000 0.916 106 L CB 1.407 43.568 42.059 0.170 0.000 1.188 106 L HN 0.466 nan 8.230 nan 0.000 0.476 107 P HA 0.335 nan 4.420 nan 0.000 0.286 107 P C -0.613 176.738 177.300 0.085 0.000 1.269 107 P CA -0.208 62.941 63.100 0.083 0.000 0.787 107 P CB 1.417 33.152 31.700 0.059 0.000 0.920 108 I N 2.508 123.141 120.570 0.105 0.000 2.328 108 I HA 0.214 4.384 4.170 0.000 0.000 0.287 108 I C 1.661 177.837 176.117 0.097 0.000 1.012 108 I CA -0.104 61.256 61.300 0.101 0.000 1.195 108 I CB 1.263 39.338 38.000 0.126 0.000 1.350 108 I HN 0.393 nan 8.210 nan 0.000 0.464 109 E N 4.670 124.915 120.200 0.074 0.000 2.112 109 E HA -0.027 4.323 4.350 0.000 0.000 0.190 109 E C 0.396 177.036 176.600 0.067 0.000 0.979 109 E CA 0.569 57.008 56.400 0.066 0.000 0.814 109 E CB 0.376 30.104 29.700 0.047 0.000 0.762 109 E HN 0.655 nan 8.360 nan 0.000 0.460 110 N N -0.842 117.893 118.700 0.059 0.000 2.542 110 N HA 0.317 5.057 4.740 0.000 0.000 0.288 110 N C -1.009 174.525 175.510 0.040 0.000 1.115 110 N CA 0.361 53.439 53.050 0.047 0.000 0.924 110 N CB 1.643 40.149 38.487 0.031 0.000 1.526 110 N HN 0.221 nan 8.380 nan 0.000 0.515 111 G N 1.651 110.473 108.800 0.036 0.000 2.361 111 G HA2 0.157 4.117 3.960 0.000 0.000 0.331 111 G HA3 0.157 4.117 3.960 0.000 0.000 0.331 111 G C -2.153 172.775 174.900 0.047 0.000 1.324 111 G CA -0.878 44.241 45.100 0.031 0.000 0.984 111 G HN 0.443 nan 8.290 nan 0.000 0.586 112 L N -0.337 120.918 121.223 0.053 0.000 2.350 112 L HA 0.633 4.973 4.340 0.000 0.000 0.260 112 L C 0.043 176.976 176.870 0.105 0.000 1.015 112 L CA -1.127 53.765 54.840 0.087 0.000 0.821 112 L CB 2.350 44.448 42.059 0.064 0.000 1.370 112 L HN 0.510 nan 8.230 nan 0.000 0.416 113 I N 2.514 123.170 120.570 0.143 0.000 2.325 113 I HA 0.114 4.284 4.170 0.000 0.000 0.291 113 I C 0.695 176.885 176.117 0.122 0.000 1.019 113 I CA -0.186 61.179 61.300 0.110 0.000 1.302 113 I CB 1.390 39.471 38.000 0.134 0.000 1.401 113 I HN 0.443 nan 8.210 nan 0.000 0.485 114 V N 2.378 122.349 119.914 0.095 0.000 3.252 114 V HA 0.671 4.791 4.120 0.000 0.000 0.320 114 V C 0.308 176.467 176.094 0.109 0.000 1.459 114 V CA -0.042 62.341 62.300 0.138 0.000 1.095 114 V CB 0.207 32.082 31.823 0.087 0.000 0.997 114 V HN 0.825 nan 8.190 nan 0.000 0.469 115 G N -0.323 108.504 108.800 0.046 0.000 2.519 115 G HA2 0.610 4.570 3.960 0.000 0.000 0.292 115 G HA3 0.610 4.570 3.960 0.000 0.000 0.292 115 G C -1.934 173.027 174.900 0.103 0.000 1.507 115 G CA -0.572 44.567 45.100 0.064 0.000 0.806 115 G HN 0.081 nan 8.290 nan 0.000 0.523 116 F N 0.062 120.393 119.950 0.636 0.000 2.603 116 F HA 0.820 5.347 4.527 0.000 0.000 0.317 116 F C 0.236 176.359 175.800 0.538 0.000 1.066 116 F CA -0.649 57.738 58.000 0.645 0.000 0.941 116 F CB 3.098 42.607 39.000 0.848 0.000 1.291 116 F HN 0.704 nan 8.300 nan 0.000 0.472 117 K N 0.325 120.985 120.400 0.434 0.000 2.587 117 K HA 0.899 5.219 4.320 0.000 0.000 0.276 117 K C -0.969 175.360 176.600 -0.451 0.000 0.956 117 K CA -1.020 55.161 56.287 -0.178 0.000 0.857 117 K CB 2.325 34.822 32.500 -0.005 0.000 1.431 117 K HN 0.874 nan 8.250 nan 0.000 0.420 118 G N 0.189 108.291 108.800 -1.162 0.000 2.512 118 G HA2 0.475 4.435 3.960 0.000 0.000 0.186 118 G HA3 0.475 4.435 3.960 0.000 0.000 0.186 118 G C -1.584 172.809 174.900 -0.846 0.000 1.189 118 G CA -0.056 44.654 45.100 -0.649 0.000 0.994 118 G HN 0.997 nan 8.290 nan 0.000 0.506 119 S N -0.951 114.311 115.700 -0.729 0.000 2.548 119 S HA 0.678 5.148 4.470 0.000 0.000 0.278 119 S C -1.746 172.713 174.600 -0.234 0.000 1.150 119 S CA -0.662 57.279 58.200 -0.430 0.000 0.907 119 S CB 1.128 63.916 63.200 -0.688 0.000 1.108 119 S HN 0.848 nan 8.310 nan 0.000 0.459 120 I N 3.973 124.484 120.570 -0.099 0.000 2.466 120 I HA 0.575 4.745 4.170 0.000 0.000 0.289 120 I C 0.890 176.737 176.117 -0.449 0.000 1.026 120 I CA -0.731 60.455 61.300 -0.191 0.000 1.078 120 I CB 1.969 39.892 38.000 -0.128 0.000 1.249 120 I HN 0.825 nan 8.210 nan 0.000 0.429 121 G N 3.353 111.822 108.800 -0.552 0.000 2.930 121 G HA2 0.078 4.038 3.960 0.000 0.000 0.209 121 G HA3 0.078 4.038 3.960 0.000 0.000 0.209 121 G C 0.489 174.793 174.900 -0.994 0.000 2.018 121 G CA 0.400 44.891 45.100 -1.015 0.000 0.751 121 G HN 0.413 nan 8.290 nan 0.000 0.770 122 Y N -0.223 119.599 120.300 -0.797 0.000 2.133 122 Y HA 0.162 4.712 4.550 0.000 0.000 0.287 122 Y C 1.327 176.684 175.900 -0.905 0.000 1.134 122 Y CA -0.012 57.518 58.100 -0.951 0.000 1.133 122 Y CB -0.056 37.433 38.460 -1.618 0.000 0.987 122 Y HN 0.194 nan 8.280 nan 0.000 0.502 123 W N -1.451 119.897 121.300 0.081 0.000 3.075 123 W HA 0.381 5.041 4.660 0.000 0.000 0.334 123 W C -0.095 176.379 176.519 -0.076 0.000 1.288 123 W CA -1.606 55.765 57.345 0.043 0.000 1.095 123 W CB 0.102 29.638 29.460 0.128 0.000 1.564 123 W HN -0.320 nan 8.180 nan 0.000 0.629 124 M N 2.517 122.212 119.600 0.159 0.000 2.184 124 M HA 0.044 4.524 4.480 0.000 0.000 0.351 124 M C 0.622 176.947 176.300 0.041 0.000 1.395 124 M CA 0.608 55.915 55.300 0.011 0.000 1.117 124 M CB 0.473 33.036 32.600 -0.062 0.000 1.708 124 M HN 0.289 nan 8.290 nan 0.000 0.468 125 D N 4.477 124.843 120.400 -0.056 0.000 2.120 125 D HA -0.007 4.633 4.640 0.000 0.000 0.202 125 D C -0.433 175.920 176.300 0.089 0.000 0.972 125 D CA 1.651 55.654 54.000 0.005 0.000 0.837 125 D CB 0.137 40.888 40.800 -0.083 0.000 0.989 125 D HN 0.697 nan 8.370 nan 0.000 0.469 126 Y N -1.351 119.001 120.300 0.086 0.000 2.779 126 Y HA 0.475 5.025 4.550 0.000 0.000 0.340 126 Y C -1.435 174.591 175.900 0.210 0.000 1.252 126 Y CA -2.027 56.140 58.100 0.112 0.000 1.072 126 Y CB 0.609 39.092 38.460 0.039 0.000 1.343 126 Y HN -0.120 nan 8.280 nan 0.000 0.450 127 F N -0.890 119.150 119.950 0.150 0.000 2.713 127 F HA 0.907 5.434 4.527 0.000 0.000 0.311 127 F C -1.755 174.077 175.800 0.055 0.000 1.141 127 F CA -1.500 56.536 58.000 0.060 0.000 0.939 127 F CB 1.533 40.498 39.000 -0.057 0.000 1.325 127 F HN 0.623 nan 8.300 nan 0.000 0.453 128 S N 1.781 117.230 115.700 -0.419 0.000 2.595 128 S HA 0.815 5.285 4.470 0.000 0.000 0.281 128 S C -1.193 173.228 174.600 -0.297 0.000 1.117 128 S CA -0.815 57.126 58.200 -0.431 0.000 0.873 128 S CB 2.065 65.112 63.200 -0.255 0.000 1.108 128 S HN 0.733 nan 8.310 nan 0.000 0.477 129 M N 1.723 121.154 119.600 -0.281 0.000 2.535 129 M HA 0.504 4.984 4.480 0.000 0.000 0.314 129 M C -1.831 174.384 176.300 -0.142 0.000 1.153 129 M CA -0.507 54.693 55.300 -0.168 0.000 0.924 129 M CB 1.720 34.236 32.600 -0.140 0.000 1.710 129 M HN 0.628 nan 8.290 nan 0.000 0.451 130 Y N 2.444 122.650 120.300 -0.156 0.000 2.326 130 Y HA 0.499 5.049 4.550 0.000 0.000 0.337 130 Y C -0.660 175.195 175.900 -0.076 0.000 1.023 130 Y CA -0.531 57.510 58.100 -0.098 0.000 1.143 130 Y CB 0.737 39.150 38.460 -0.078 0.000 1.183 130 Y HN 0.375 nan 8.280 nan 0.000 0.485 131 L N 2.310 123.577 121.223 0.073 0.000 2.322 131 L HA 0.763 5.103 4.340 0.000 0.000 0.269 131 L C -0.098 176.805 176.870 0.054 0.000 1.012 131 L CA -0.547 54.324 54.840 0.052 0.000 0.815 131 L CB 1.910 43.980 42.059 0.018 0.000 1.295 131 L HN 0.649 nan 8.230 nan 0.000 0.438 132 S N 0.686 116.413 115.700 0.045 0.000 2.627 132 S HA 0.670 5.140 4.470 0.000 0.000 0.268 132 S C -1.551 173.062 174.600 0.022 0.000 1.130 132 S CA -0.547 57.672 58.200 0.031 0.000 0.819 132 S CB 0.488 63.709 63.200 0.035 0.000 1.100 132 S HN 0.256 nan 8.310 nan 0.000 0.465 133 L N 0.000 121.229 121.223 0.011 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.840 54.840 0.001 0.000 0.813 133 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502