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 3doz_1_A DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.864 176.000 -0.227 0.000 1.003 9 Q CA 0.000 55.601 55.803 -0.336 0.000 1.022 9 Q CB 0.000 28.162 28.738 -0.960 0.000 1.108 10 S N 0.132 115.660 115.700 -0.286 0.000 2.604 10 S HA 0.216 4.677 4.470 -0.015 0.000 0.235 10 S C -0.646 173.868 174.600 -0.144 0.000 1.043 10 S CA 0.067 58.220 58.200 -0.079 0.000 0.997 10 S CB 0.589 63.767 63.200 -0.037 0.000 0.956 10 S HN 0.410 nan 8.310 nan 0.000 0.535 11 Q N 0.592 120.152 119.800 -0.400 0.000 2.310 11 Q HA 0.487 4.818 4.340 -0.015 0.000 0.270 11 Q C -2.044 173.598 176.000 -0.596 0.000 1.025 11 Q CA -0.378 55.212 55.803 -0.355 0.000 0.772 11 Q CB 1.477 30.068 28.738 -0.245 0.000 1.253 11 Q HN 0.396 nan 8.270 nan 0.000 0.450 12 F N 2.074 121.849 119.950 -0.292 0.000 2.540 12 F HA 0.532 5.050 4.527 -0.014 0.000 0.317 12 F C -0.459 175.238 175.800 -0.171 0.000 1.104 12 F CA -0.629 57.280 58.000 -0.151 0.000 0.913 12 F CB 1.196 40.127 39.000 -0.115 0.000 1.170 12 F HN 0.394 nan 8.300 nan 0.000 0.450 13 F N 1.871 122.086 119.950 0.442 0.000 2.461 13 F HA 0.390 4.908 4.527 -0.015 0.000 0.332 13 F C 1.417 177.297 175.800 0.133 0.000 1.073 13 F CA -0.824 57.286 58.000 0.184 0.000 1.017 13 F CB 0.395 39.464 39.000 0.116 0.000 1.301 13 F HN 0.394 nan 8.300 nan 0.000 0.492 14 I N 1.543 122.241 120.570 0.212 0.000 2.181 14 I HA -0.315 3.846 4.170 -0.015 0.000 0.247 14 I C 2.430 178.613 176.117 0.109 0.000 1.081 14 I CA 1.810 63.178 61.300 0.114 0.000 1.340 14 I CB -0.560 37.483 38.000 0.072 0.000 1.036 14 I HN 0.685 nan 8.210 nan 0.000 0.417 15 E N -0.653 119.575 120.200 0.047 0.000 2.153 15 E HA -0.281 4.060 4.350 -0.015 0.000 0.194 15 E C 1.928 178.559 176.600 0.052 0.000 0.988 15 E CA 1.731 58.115 56.400 -0.026 0.000 0.811 15 E CB -0.958 28.646 29.700 -0.159 0.000 0.746 15 E HN 0.644 nan 8.360 nan 0.000 0.466 16 H N 1.075 120.347 119.070 0.337 0.000 2.333 16 H HA 0.095 4.642 4.556 -0.015 0.000 0.302 16 H C 2.504 178.141 175.328 0.514 0.000 1.075 16 H CA 1.148 57.530 56.048 0.556 0.000 1.348 16 H CB -0.160 29.950 29.762 0.580 0.000 1.393 16 H HN 0.171 nan 8.280 nan 0.000 0.509 17 I N 0.950 121.786 120.570 0.443 0.000 2.208 17 I HA -0.271 3.890 4.170 -0.015 0.000 0.245 17 I C 2.421 178.669 176.117 0.218 0.000 1.097 17 I CA 1.015 62.501 61.300 0.311 0.000 1.363 17 I CB -0.356 37.702 38.000 0.098 0.000 1.051 17 I HN 0.102 nan 8.210 nan 0.000 0.413 18 L N 0.013 121.334 121.223 0.163 0.000 2.265 18 L HA -0.228 4.103 4.340 -0.015 0.000 0.215 18 L C 2.310 179.212 176.870 0.053 0.000 1.117 18 L CA 1.307 56.203 54.840 0.093 0.000 0.782 18 L CB -0.399 41.704 42.059 0.073 0.000 0.914 18 L HN 0.378 nan 8.230 nan 0.000 0.441 19 Q N -1.107 118.743 119.800 0.083 0.000 2.408 19 Q HA 0.030 4.361 4.340 -0.015 0.000 0.205 19 Q C 1.611 177.488 176.000 -0.204 0.000 0.919 19 Q CA 0.367 56.148 55.803 -0.038 0.000 0.932 19 Q CB 0.663 29.409 28.738 0.013 0.000 1.058 19 Q HN 0.436 nan 8.270 nan 0.000 0.517 20 I N -0.366 120.118 120.570 -0.144 0.000 3.300 20 I HA 0.089 4.250 4.170 -0.015 0.000 0.279 20 I C 0.784 176.723 176.117 -0.297 0.000 1.172 20 I CA 0.555 61.645 61.300 -0.350 0.000 1.431 20 I CB -0.114 37.682 38.000 -0.341 0.000 1.240 20 I HN 0.074 nan 8.210 nan 0.000 0.453 21 L N 3.459 124.644 121.223 -0.062 0.000 2.334 21 L HA 0.227 4.558 4.340 -0.015 0.000 0.277 21 L C -1.156 175.721 176.870 0.012 0.000 1.075 21 L CA -1.147 53.699 54.840 0.010 0.000 0.804 21 L CB 1.104 43.230 42.059 0.113 0.000 1.174 21 L HN -0.053 nan 8.230 nan 0.000 0.438 22 P HA -0.045 nan 4.420 nan 0.000 0.235 22 P C 0.133 177.393 177.300 -0.066 0.000 1.177 22 P CA 0.391 63.433 63.100 -0.097 0.000 0.785 22 P CB 0.155 31.732 31.700 -0.205 0.000 0.885 23 H N 0.827 119.857 119.070 -0.066 0.000 3.016 23 H HA 0.209 4.756 4.556 -0.015 0.000 0.345 23 H C 1.092 176.413 175.328 -0.013 0.000 1.066 23 H CA 0.898 56.923 56.048 -0.038 0.000 1.390 23 H CB 0.212 29.961 29.762 -0.021 0.000 1.344 23 H HN -0.025 nan 8.280 nan 0.000 0.605 24 R N 0.785 121.342 120.500 0.095 0.000 2.795 24 R HA 0.165 4.496 4.340 -0.015 0.000 0.268 24 R C -1.016 175.348 176.300 0.106 0.000 1.041 24 R CA -1.264 54.893 56.100 0.096 0.000 0.927 24 R CB 0.810 31.149 30.300 0.065 0.000 1.235 24 R HN 0.651 nan 8.270 nan 0.000 0.463 25 Y N 3.996 124.311 120.300 0.025 0.000 2.810 25 Y HA 0.024 4.566 4.550 -0.013 0.000 0.332 25 Y C -1.147 174.757 175.900 0.007 0.000 1.243 25 Y CA -0.197 57.916 58.100 0.020 0.000 1.537 25 Y CB 0.571 39.039 38.460 0.014 0.000 1.265 25 Y HN 0.271 nan 8.280 nan 0.000 0.572 26 P HA 0.161 nan 4.420 nan 0.000 0.240 26 P C -0.447 176.640 177.300 -0.354 0.000 1.854 26 P CA 0.065 62.593 63.100 -0.955 0.000 1.081 26 P CB 0.414 31.392 31.700 -1.203 0.000 1.646 27 M N -0.438 119.076 119.600 -0.143 0.000 2.300 27 M HA 0.196 4.667 4.480 -0.015 0.000 0.313 27 M C 0.082 176.433 176.300 0.086 0.000 0.988 27 M CA -0.570 54.720 55.300 -0.016 0.000 1.012 27 M CB 0.300 32.910 32.600 0.017 0.000 1.586 27 M HN 0.023 nan 8.290 nan 0.000 0.562 28 L N 2.166 123.433 121.223 0.072 0.000 2.295 28 L HA 0.316 4.647 4.340 -0.015 0.000 0.288 28 L C -0.116 176.786 176.870 0.053 0.000 1.079 28 L CA 0.467 55.355 54.840 0.080 0.000 0.830 28 L CB 0.011 42.129 42.059 0.099 0.000 1.200 28 L HN 0.208 nan 8.230 nan 0.000 0.438 29 L N 6.310 127.552 121.223 0.032 0.000 3.094 29 L HA 0.390 4.721 4.340 -0.015 0.000 0.254 29 L C -0.769 176.189 176.870 0.146 0.000 1.298 29 L CA -0.278 54.625 54.840 0.105 0.000 1.050 29 L CB 0.188 42.341 42.059 0.157 0.000 1.420 29 L HN 0.346 nan 8.230 nan 0.000 0.548 30 V N -1.255 118.701 119.914 0.070 0.000 2.612 30 V HA 0.232 4.343 4.120 -0.015 0.000 0.301 30 V C -0.174 175.885 176.094 -0.059 0.000 1.059 30 V CA -0.527 61.810 62.300 0.062 0.000 0.886 30 V CB 2.289 34.117 31.823 0.008 0.000 1.007 30 V HN 0.114 nan 8.190 nan 0.000 0.426 31 D N 2.619 122.921 120.400 -0.165 0.000 2.277 31 D HA 0.157 4.788 4.640 -0.015 0.000 0.209 31 D C 0.820 176.912 176.300 -0.346 0.000 0.970 31 D CA 0.625 54.491 54.000 -0.224 0.000 0.874 31 D CB 1.026 41.681 40.800 -0.242 0.000 0.982 31 D HN 0.470 nan 8.370 nan 0.000 0.504 32 R N -0.271 119.890 120.500 -0.566 0.000 2.690 32 R HA 0.462 4.793 4.340 -0.015 0.000 0.269 32 R C -1.844 174.171 176.300 -0.474 0.000 1.037 32 R CA -0.529 55.230 56.100 -0.569 0.000 0.877 32 R CB 1.492 31.323 30.300 -0.783 0.000 1.255 32 R HN -0.187 nan 8.270 nan 0.000 0.467 33 I N 2.528 122.885 120.570 -0.355 0.000 2.410 33 I HA 0.203 4.364 4.170 -0.015 0.000 0.286 33 I C 1.186 177.197 176.117 -0.176 0.000 1.009 33 I CA -0.445 60.713 61.300 -0.235 0.000 1.111 33 I CB 2.201 40.047 38.000 -0.256 0.000 1.262 33 I HN 0.846 nan 8.210 nan 0.000 0.443 34 T N 0.897 115.389 114.554 -0.103 0.000 3.044 34 T HA 0.257 4.598 4.350 -0.015 0.000 0.255 34 T C 0.508 175.172 174.700 -0.061 0.000 1.073 34 T CA 0.314 62.365 62.100 -0.082 0.000 1.125 34 T CB 0.150 69.004 68.868 -0.024 0.000 0.908 34 T HN 0.544 nan 8.240 nan 0.000 0.480 35 E N 0.140 120.317 120.200 -0.038 0.000 2.308 35 E HA 0.641 4.982 4.350 -0.015 0.000 0.275 35 E C -2.164 174.460 176.600 0.040 0.000 0.890 35 E CA -0.888 55.508 56.400 -0.006 0.000 0.754 35 E CB 2.624 32.315 29.700 -0.016 0.000 1.207 35 E HN 0.084 nan 8.360 nan 0.000 0.426 36 L N 2.216 123.490 121.223 0.085 0.000 2.528 36 L HA 0.300 4.631 4.340 -0.015 0.000 0.267 36 L C -1.630 175.311 176.870 0.119 0.000 0.961 36 L CA -0.051 54.874 54.840 0.143 0.000 0.866 36 L CB 1.913 44.150 42.059 0.296 0.000 1.248 36 L HN 0.530 nan 8.230 nan 0.000 0.404 37 Q N 3.382 123.241 119.800 0.098 0.000 2.357 37 Q HA 0.783 5.114 4.340 -0.015 0.000 0.266 37 Q C -0.250 175.801 176.000 0.084 0.000 1.021 37 Q CA -0.632 55.220 55.803 0.082 0.000 0.784 37 Q CB 1.833 30.612 28.738 0.068 0.000 1.243 37 Q HN 0.866 nan 8.270 nan 0.000 0.465 38 A N 3.725 126.591 122.820 0.076 0.000 2.587 38 A HA -0.048 4.263 4.320 -0.015 0.000 0.235 38 A C 0.427 178.047 177.584 0.060 0.000 1.044 38 A CA 0.440 52.512 52.037 0.058 0.000 0.754 38 A CB -0.012 19.011 19.000 0.038 0.000 0.968 38 A HN 1.079 nan 8.150 nan 0.000 0.509 39 N N 0.201 118.949 118.700 0.079 0.000 2.778 39 N HA -0.229 4.502 4.740 -0.015 0.000 0.249 39 N C 0.657 176.236 175.510 0.115 0.000 1.069 39 N CA 1.903 54.992 53.050 0.065 0.000 0.831 39 N CB -0.774 37.650 38.487 -0.106 0.000 1.142 39 N HN 0.907 nan 8.380 nan 0.000 0.573 40 Q N -0.142 119.734 119.800 0.127 0.000 2.258 40 Q HA 0.178 4.509 4.340 -0.015 0.000 0.173 40 Q C -0.315 175.754 176.000 0.116 0.000 0.618 40 Q CA 0.420 56.291 55.803 0.113 0.000 0.841 40 Q CB 0.788 29.577 28.738 0.084 0.000 1.177 40 Q HN 0.368 nan 8.270 nan 0.000 0.441 41 K N -0.399 120.062 120.400 0.101 0.000 2.556 41 K HA 0.603 4.914 4.320 -0.015 0.000 0.274 41 K C -1.739 174.909 176.600 0.081 0.000 0.966 41 K CA -0.798 55.544 56.287 0.092 0.000 0.865 41 K CB 2.010 34.561 32.500 0.085 0.000 1.444 41 K HN 0.189 nan 8.250 nan 0.000 0.433 42 I N 1.564 122.174 120.570 0.066 0.000 2.802 42 I HA 0.564 4.725 4.170 -0.015 0.000 0.298 42 I C -1.817 174.297 176.117 -0.004 0.000 1.176 42 I CA -1.055 60.272 61.300 0.046 0.000 1.025 42 I CB 2.353 40.390 38.000 0.061 0.000 1.243 42 I HN 0.521 nan 8.210 nan 0.000 0.424 43 V N 6.742 126.625 119.914 -0.052 0.000 2.525 43 V HA 0.906 5.017 4.120 -0.015 0.000 0.299 43 V C -0.166 175.873 176.094 -0.091 0.000 1.034 43 V CA -0.167 62.041 62.300 -0.153 0.000 0.863 43 V CB 1.097 32.761 31.823 -0.266 0.000 0.999 43 V HN 0.896 nan 8.190 nan 0.000 0.423 44 A N 4.586 127.385 122.820 -0.034 0.000 2.552 44 A HA 1.085 5.396 4.320 -0.015 0.000 0.288 44 A C -1.523 176.079 177.584 0.030 0.000 1.193 44 A CA -0.638 51.393 52.037 -0.011 0.000 0.713 44 A CB 2.245 21.236 19.000 -0.015 0.000 1.305 44 A HN 1.454 nan 8.150 nan 0.000 0.424 45 Y N -1.421 118.769 120.300 -0.184 0.000 2.638 45 Y HA 0.800 5.341 4.550 -0.015 0.000 0.335 45 Y C -0.970 174.758 175.900 -0.287 0.000 1.155 45 Y CA -1.000 56.878 58.100 -0.370 0.000 1.046 45 Y CB 1.524 39.822 38.460 -0.271 0.000 1.303 45 Y HN 0.696 nan 8.280 nan 0.000 0.460 46 K N 2.562 122.856 120.400 -0.177 0.000 2.471 46 K HA 0.395 4.706 4.320 -0.015 0.000 0.252 46 K C -1.540 175.040 176.600 -0.032 0.000 0.938 46 K CA -0.753 55.473 56.287 -0.102 0.000 0.796 46 K CB 1.290 33.744 32.500 -0.077 0.000 1.161 46 K HN 0.883 nan 8.250 nan 0.000 0.425 47 N N 3.385 122.113 118.700 0.047 0.000 2.530 47 N HA 0.240 4.971 4.740 -0.015 0.000 0.273 47 N C -0.483 175.001 175.510 -0.043 0.000 1.173 47 N CA -0.087 52.986 53.050 0.038 0.000 0.967 47 N CB 0.612 39.155 38.487 0.093 0.000 1.109 47 N HN 0.445 nan 8.380 nan 0.000 0.453 48 I N 0.938 121.472 120.570 -0.059 0.000 2.378 48 I HA 0.294 4.455 4.170 -0.015 0.000 0.291 48 I C 0.674 176.816 176.117 0.042 0.000 0.992 48 I CA -0.358 60.920 61.300 -0.036 0.000 1.154 48 I CB 1.004 38.942 38.000 -0.103 0.000 1.315 48 I HN 0.289 nan 8.210 nan 0.000 0.448 49 T N 4.402 119.033 114.554 0.129 0.000 2.903 49 T HA 0.352 4.693 4.350 -0.015 0.000 0.299 49 T C 0.573 175.340 174.700 0.112 0.000 1.093 49 T CA -0.391 61.770 62.100 0.103 0.000 1.002 49 T CB 0.970 69.910 68.868 0.119 0.000 1.127 49 T HN 0.358 nan 8.240 nan 0.000 0.488 50 F N 3.551 123.444 119.950 -0.096 0.000 2.250 50 F HA 0.078 4.598 4.527 -0.011 0.000 0.301 50 F C 1.851 177.725 175.800 0.123 0.000 1.077 50 F CA 1.429 59.353 58.000 -0.126 0.000 1.348 50 F CB -0.063 38.872 39.000 -0.107 0.000 1.040 50 F HN 0.695 nan 8.300 nan 0.000 0.509 51 N N 0.880 119.693 118.700 0.188 0.000 2.523 51 N HA -0.066 4.665 4.740 -0.015 0.000 0.208 51 N C -0.695 174.903 175.510 0.146 0.000 1.313 51 N CA 0.015 53.154 53.050 0.148 0.000 0.853 51 N CB -0.208 38.372 38.487 0.154 0.000 1.090 51 N HN 0.458 nan 8.380 nan 0.000 0.463 52 E N -0.297 120.021 120.200 0.197 0.000 2.183 52 E HA 0.021 4.362 4.350 -0.015 0.000 0.271 52 E C -0.140 176.490 176.600 0.050 0.000 0.919 52 E CA -0.597 55.912 56.400 0.180 0.000 0.781 52 E CB 1.707 31.553 29.700 0.243 0.000 1.140 52 E HN 0.089 nan 8.360 nan 0.000 0.402 53 D N 1.900 122.313 120.400 0.023 0.000 2.158 53 D HA -0.182 4.449 4.640 -0.015 0.000 0.197 53 D C 1.705 177.915 176.300 -0.150 0.000 0.995 53 D CA 1.499 55.478 54.000 -0.034 0.000 0.846 53 D CB 0.219 41.026 40.800 0.013 0.000 0.941 53 D HN 0.347 nan 8.370 nan 0.000 0.456 54 V N -1.231 118.508 119.914 -0.292 0.000 2.392 54 V HA -0.245 3.866 4.120 -0.015 0.000 0.249 54 V C 2.163 177.984 176.094 -0.455 0.000 1.059 54 V CA 1.501 63.525 62.300 -0.460 0.000 1.051 54 V CB -1.402 29.977 31.823 -0.740 0.000 0.658 54 V HN 0.130 nan 8.190 nan 0.000 0.455 55 F N 1.000 120.851 119.950 -0.164 0.000 2.546 55 F HA -0.010 4.511 4.527 -0.010 0.000 0.298 55 F C 2.444 178.144 175.800 -0.166 0.000 1.120 55 F CA 1.057 58.949 58.000 -0.180 0.000 1.456 55 F CB -0.633 38.179 39.000 -0.314 0.000 1.088 55 F HN 0.169 nan 8.300 nan 0.000 0.572 56 N N 0.291 118.968 118.700 -0.038 0.000 2.166 56 N HA -0.096 4.635 4.740 -0.015 0.000 0.186 56 N C 1.928 177.447 175.510 0.015 0.000 1.019 56 N CA 1.504 54.550 53.050 -0.006 0.000 0.856 56 N CB -0.458 38.018 38.487 -0.018 0.000 0.993 56 N HN 0.310 nan 8.380 nan 0.000 0.426 57 G N -1.915 106.862 108.800 -0.038 0.000 3.774 57 G HA2 0.006 3.957 3.960 -0.015 0.000 0.287 57 G HA3 0.006 3.957 3.960 -0.015 0.000 0.287 57 G C -0.192 174.625 174.900 -0.138 0.000 1.030 57 G CA -0.065 45.010 45.100 -0.041 0.000 0.824 57 G HN 0.294 nan 8.290 nan 0.000 0.518 58 H N -0.311 118.556 119.070 -0.339 0.000 2.733 58 H HA 0.358 4.904 4.556 -0.017 0.000 0.230 58 H C -1.665 173.423 175.328 -0.400 0.000 1.402 58 H CA -0.494 55.031 56.048 -0.872 0.000 1.464 58 H CB -0.179 29.074 29.762 -0.848 0.000 1.877 58 H HN 0.049 nan 8.280 nan 0.000 0.593 59 F N 1.249 121.272 119.950 0.121 0.000 2.611 59 F HA 0.464 4.982 4.527 -0.014 0.000 0.324 59 F C -2.033 173.823 175.800 0.093 0.000 1.061 59 F CA -2.579 55.434 58.000 0.022 0.000 0.954 59 F CB 1.076 40.025 39.000 -0.086 0.000 1.301 59 F HN 0.195 nan 8.300 nan 0.000 0.482 60 P HA 0.057 nan 4.420 nan 0.000 0.263 60 P C -0.167 177.245 177.300 0.188 0.000 1.195 60 P CA 0.718 63.934 63.100 0.193 0.000 0.762 60 P CB 0.185 31.972 31.700 0.144 0.000 0.799 61 N N 0.636 119.454 118.700 0.196 0.000 2.778 61 N HA -0.217 4.514 4.740 -0.015 0.000 0.249 61 N C -0.008 175.591 175.510 0.148 0.000 1.069 61 N CA 1.277 54.418 53.050 0.152 0.000 0.831 61 N CB -0.809 37.735 38.487 0.096 0.000 1.142 61 N HN 0.396 nan 8.380 nan 0.000 0.573 62 K N -0.053 120.474 120.400 0.211 0.000 3.088 62 K HA 0.308 4.619 4.320 -0.015 0.000 0.193 62 K C -2.964 173.818 176.600 0.303 0.000 1.176 62 K CA -1.227 55.184 56.287 0.206 0.000 0.907 62 K CB 0.880 33.476 32.500 0.159 0.000 1.139 62 K HN -0.171 nan 8.250 nan 0.000 0.597 63 P HA 0.111 nan 4.420 nan 0.000 0.261 63 P C -0.748 176.768 177.300 0.359 0.000 1.203 63 P CA 0.357 63.642 63.100 0.307 0.000 0.767 63 P CB 0.301 32.031 31.700 0.050 0.000 0.785 64 I N 4.008 124.951 120.570 0.622 0.000 2.563 64 I HA 0.210 4.372 4.170 -0.015 0.000 0.285 64 I C -0.249 176.246 176.117 0.629 0.000 1.123 64 I CA -0.959 60.688 61.300 0.578 0.000 1.059 64 I CB 1.291 39.581 38.000 0.484 0.000 1.229 64 I HN 0.160 nan 8.210 nan 0.000 0.442 65 F N 8.690 128.915 119.950 0.458 0.000 2.571 65 F HA 0.219 4.741 4.527 -0.009 0.000 0.384 65 F C -1.848 173.871 175.800 -0.136 0.000 1.058 65 F CA -1.404 56.650 58.000 0.090 0.000 1.200 65 F CB 0.420 39.528 39.000 0.180 0.000 1.077 65 F HN 0.232 nan 8.300 nan 0.000 0.558 66 P HA 0.028 nan 4.420 nan 0.000 0.262 66 P C 0.627 177.638 177.300 -0.482 0.000 1.182 66 P CA 0.569 63.157 63.100 -0.853 0.000 0.761 66 P CB 0.732 31.807 31.700 -1.042 0.000 0.795 67 G N 2.783 111.297 108.800 -0.477 0.000 2.440 67 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.218 67 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.218 67 G C 1.356 176.234 174.900 -0.036 0.000 1.154 67 G CA 1.068 45.771 45.100 -0.662 0.000 0.767 67 G HN 0.483 nan 8.290 nan 0.000 0.552 68 V N -0.687 119.205 119.914 -0.037 0.000 2.490 68 V HA -0.048 4.063 4.120 -0.015 0.000 0.250 68 V C 2.670 178.781 176.094 0.028 0.000 1.061 68 V CA 1.456 63.811 62.300 0.092 0.000 1.064 68 V CB -0.596 31.245 31.823 0.031 0.000 0.670 68 V HN 0.327 nan 8.190 nan 0.000 0.461 69 L N -0.566 120.577 121.223 -0.133 0.000 2.201 69 L HA -0.035 4.296 4.340 -0.015 0.000 0.212 69 L C 2.639 179.605 176.870 0.161 0.000 1.105 69 L CA 1.530 56.298 54.840 -0.119 0.000 0.775 69 L CB -0.433 41.295 42.059 -0.551 0.000 0.913 69 L HN 0.303 nan 8.230 nan 0.000 0.440 70 I N -0.823 119.901 120.570 0.256 0.000 2.179 70 I HA -0.261 3.900 4.170 -0.015 0.000 0.242 70 I C 2.508 178.760 176.117 0.226 0.000 1.088 70 I CA 1.064 62.609 61.300 0.408 0.000 1.357 70 I CB -0.356 37.900 38.000 0.426 0.000 1.051 70 I HN 0.002 nan 8.210 nan 0.000 0.409 71 V N 0.937 120.962 119.914 0.185 0.000 2.282 71 V HA -0.322 3.789 4.120 -0.015 0.000 0.249 71 V C 2.567 178.619 176.094 -0.069 0.000 1.057 71 V CA 2.334 64.664 62.300 0.050 0.000 1.032 71 V CB -0.723 31.143 31.823 0.071 0.000 0.645 71 V HN 0.445 nan 8.190 nan 0.000 0.447 72 E N 0.968 121.180 120.200 0.020 0.000 2.085 72 E HA -0.170 4.171 4.350 -0.015 0.000 0.194 72 E C 2.183 178.728 176.600 -0.091 0.000 0.994 72 E CA 1.793 58.230 56.400 0.060 0.000 0.801 72 E CB -0.874 28.905 29.700 0.132 0.000 0.743 72 E HN 0.504 nan 8.360 nan 0.000 0.453 73 G N -0.134 108.563 108.800 -0.171 0.000 2.408 73 G HA2 -0.228 3.723 3.960 -0.015 0.000 0.217 73 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.217 73 G C 1.607 175.812 174.900 -1.159 0.000 1.150 73 G CA 0.941 45.697 45.100 -0.573 0.000 0.776 73 G HN 0.255 nan 8.290 nan 0.000 0.542 74 M N 0.752 119.862 119.600 -0.817 0.000 2.132 74 M HA 0.047 4.518 4.480 -0.015 0.000 0.263 74 M C 3.053 179.133 176.300 -0.366 0.000 1.065 74 M CA 1.369 56.340 55.300 -0.548 0.000 1.122 74 M CB -0.185 32.290 32.600 -0.209 0.000 1.365 74 M HN 0.296 nan 8.290 nan 0.000 0.411 75 A N 0.076 122.683 122.820 -0.354 0.000 1.902 75 A HA -0.210 4.101 4.320 -0.015 0.000 0.217 75 A C 1.990 179.488 177.584 -0.144 0.000 1.181 75 A CA 1.567 53.393 52.037 -0.352 0.000 0.623 75 A CB -0.723 17.779 19.000 -0.831 0.000 0.818 75 A HN 0.566 nan 8.150 nan 0.000 0.443 76 Q N -0.393 119.313 119.800 -0.157 0.000 2.170 76 Q HA -0.105 4.226 4.340 -0.015 0.000 0.203 76 Q C 2.419 178.350 176.000 -0.116 0.000 0.976 76 Q CA 1.557 57.257 55.803 -0.172 0.000 0.858 76 Q CB -0.185 28.345 28.738 -0.346 0.000 0.907 76 Q HN 0.642 nan 8.270 nan 0.000 0.433 77 S N 0.349 115.944 115.700 -0.176 0.000 2.356 77 S HA -0.124 4.337 4.470 -0.015 0.000 0.223 77 S C 1.967 176.560 174.600 -0.011 0.000 1.032 77 S CA 1.144 59.290 58.200 -0.090 0.000 1.005 77 S CB -0.624 62.506 63.200 -0.117 0.000 0.867 77 S HN 0.644 nan 8.310 nan 0.000 0.449 78 G N 1.250 110.019 108.800 -0.052 0.000 2.446 78 G HA2 -0.134 3.817 3.960 -0.015 0.000 0.217 78 G HA3 -0.134 3.817 3.960 -0.015 0.000 0.217 78 G C 1.470 176.345 174.900 -0.042 0.000 1.168 78 G CA 1.086 46.170 45.100 -0.025 0.000 0.771 78 G HN 0.569 nan 8.290 nan 0.000 0.551 79 G N 0.279 109.070 108.800 -0.015 0.000 2.440 79 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.218 79 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.218 79 G C 1.639 176.523 174.900 -0.026 0.000 1.154 79 G CA 0.948 46.038 45.100 -0.017 0.000 0.767 79 G HN 0.393 nan 8.290 nan 0.000 0.552 80 F N 0.616 120.499 119.950 -0.112 0.000 2.102 80 F HA -0.019 4.498 4.527 -0.016 0.000 0.298 80 F C 2.348 178.079 175.800 -0.116 0.000 1.105 80 F CA 1.359 59.298 58.000 -0.101 0.000 1.239 80 F CB -0.169 38.757 39.000 -0.124 0.000 0.991 80 F HN 0.126 nan 8.300 nan 0.000 0.474 81 L N 0.882 122.184 121.223 0.132 0.000 2.012 81 L HA -0.116 4.215 4.340 -0.015 0.000 0.210 81 L C 2.454 179.113 176.870 -0.350 0.000 1.073 81 L CA 2.175 57.008 54.840 -0.012 0.000 0.748 81 L CB -1.491 40.572 42.059 0.007 0.000 0.891 81 L HN 0.179 nan 8.230 nan 0.000 0.431 82 A N -0.898 121.564 122.820 -0.597 0.000 1.865 82 A HA -0.281 4.030 4.320 -0.015 0.000 0.217 82 A C 2.304 179.398 177.584 -0.818 0.000 1.191 82 A CA 2.014 53.232 52.037 -1.366 0.000 0.623 82 A CB -1.334 16.848 19.000 -1.363 0.000 0.826 82 A HN 0.541 nan 8.150 nan 0.000 0.444 83 F N 1.914 121.573 119.950 -0.484 0.000 2.069 83 F HA -0.231 4.287 4.527 -0.014 0.000 0.298 83 F C 2.802 178.498 175.800 -0.173 0.000 1.113 83 F CA 2.750 60.633 58.000 -0.194 0.000 1.214 83 F CB -0.702 38.170 39.000 -0.214 0.000 0.978 83 F HN 0.346 nan 8.300 nan 0.000 0.474 84 T N -2.847 111.559 114.554 -0.246 0.000 2.881 84 T HA -0.144 4.197 4.350 -0.015 0.000 0.270 84 T C 2.138 176.712 174.700 -0.210 0.000 1.068 84 T CA 1.329 63.289 62.100 -0.233 0.000 1.131 84 T CB -0.809 67.908 68.868 -0.252 0.000 0.871 84 T HN 0.240 nan 8.240 nan 0.000 0.479 85 S N 1.228 116.773 115.700 -0.259 0.000 2.399 85 S HA 0.118 4.579 4.470 -0.015 0.000 0.231 85 S C 1.841 176.308 174.600 -0.221 0.000 1.022 85 S CA 0.926 59.024 58.200 -0.170 0.000 0.983 85 S CB -0.388 62.746 63.200 -0.111 0.000 0.803 85 S HN 0.469 nan 8.310 nan 0.000 0.480 86 L N -1.129 119.845 121.223 -0.416 0.000 2.121 86 L HA 0.104 4.435 4.340 -0.015 0.000 0.200 86 L C 1.930 178.319 176.870 -0.801 0.000 1.077 86 L CA 0.756 55.171 54.840 -0.708 0.000 0.766 86 L CB -0.269 41.062 42.059 -1.214 0.000 0.931 86 L HN 0.409 nan 8.230 nan 0.000 0.452 87 W N 0.310 121.297 121.300 -0.521 0.000 3.127 87 W HA 0.379 5.030 4.660 -0.015 0.000 0.344 87 W C 1.076 177.445 176.519 -0.250 0.000 1.151 87 W CA 0.616 57.717 57.345 -0.407 0.000 1.765 87 W CB -0.280 28.836 29.460 -0.575 0.000 1.085 87 W HN 0.288 nan 8.180 nan 0.000 0.596 88 G N 1.809 110.569 108.800 -0.067 0.000 2.645 88 G HA2 -0.340 3.611 3.960 -0.015 0.000 0.239 88 G HA3 -0.340 3.611 3.960 -0.015 0.000 0.239 88 G C -0.837 174.162 174.900 0.166 0.000 1.331 88 G CA -0.429 44.714 45.100 0.072 0.000 0.890 88 G HN 0.054 nan 8.290 nan 0.000 0.572 89 F N 2.735 122.759 119.950 0.122 0.000 2.652 89 F HA 0.442 4.960 4.527 -0.015 0.000 0.352 89 F C 0.605 176.508 175.800 0.171 0.000 1.259 89 F CA -0.207 57.887 58.000 0.156 0.000 1.249 89 F CB 0.181 39.330 39.000 0.249 0.000 1.628 89 F HN 0.341 nan 8.300 nan 0.000 0.654 90 D N 6.031 126.434 120.400 0.004 0.000 2.485 90 D HA 0.248 4.879 4.640 -0.015 0.000 0.256 90 D C -1.930 174.299 176.300 -0.118 0.000 1.141 90 D CA -2.240 51.766 54.000 0.009 0.000 0.942 90 D CB 1.301 42.170 40.800 0.115 0.000 1.003 90 D HN 0.187 nan 8.370 nan 0.000 0.507 91 P HA -0.170 nan 4.420 nan 0.000 0.216 91 P C 0.922 178.099 177.300 -0.206 0.000 1.154 91 P CA 1.306 64.220 63.100 -0.311 0.000 0.865 91 P CB 0.420 31.973 31.700 -0.244 0.000 0.789 92 E N -0.837 119.287 120.200 -0.128 0.000 2.077 92 E HA -0.149 4.192 4.350 -0.015 0.000 0.193 92 E C 2.009 178.522 176.600 -0.146 0.000 0.989 92 E CA 0.977 57.310 56.400 -0.111 0.000 0.800 92 E CB -0.564 29.096 29.700 -0.068 0.000 0.746 92 E HN 0.296 nan 8.360 nan 0.000 0.452 93 I N 1.000 121.484 120.570 -0.143 0.000 2.406 93 I HA -0.159 4.002 4.170 -0.015 0.000 0.249 93 I C 2.520 178.483 176.117 -0.255 0.000 1.122 93 I CA 0.555 61.728 61.300 -0.211 0.000 1.431 93 I CB -0.263 37.549 38.000 -0.313 0.000 1.087 93 I HN 0.076 nan 8.210 nan 0.000 0.424 94 A N 0.793 123.408 122.820 -0.341 0.000 1.940 94 A HA -0.234 4.077 4.320 -0.015 0.000 0.219 94 A C 2.279 179.550 177.584 -0.521 0.000 1.176 94 A CA 1.517 53.026 52.037 -0.880 0.000 0.631 94 A CB -0.479 17.862 19.000 -1.099 0.000 0.814 94 A HN 0.278 nan 8.150 nan 0.000 0.446 95 K N -0.696 119.497 120.400 -0.345 0.000 2.360 95 K HA -0.128 4.183 4.320 -0.015 0.000 0.201 95 K C 1.761 178.232 176.600 -0.215 0.000 1.046 95 K CA 1.627 57.767 56.287 -0.245 0.000 0.940 95 K CB -0.182 32.211 32.500 -0.178 0.000 0.748 95 K HN 0.778 nan 8.250 nan 0.000 0.465 96 T N -2.089 112.325 114.554 -0.233 0.000 3.022 96 T HA 0.131 4.472 4.350 -0.015 0.000 0.250 96 T C 0.513 175.099 174.700 -0.189 0.000 1.060 96 T CA -0.312 61.676 62.100 -0.187 0.000 1.013 96 T CB 0.381 69.147 68.868 -0.171 0.000 0.982 96 T HN -0.173 nan 8.240 nan 0.000 0.508 97 K N 0.779 121.033 120.400 -0.244 0.000 2.258 97 K HA 0.762 5.073 4.320 -0.015 0.000 0.236 97 K C -0.996 175.458 176.600 -0.244 0.000 1.008 97 K CA -1.032 55.134 56.287 -0.201 0.000 0.869 97 K CB 2.405 34.813 32.500 -0.153 0.000 1.171 97 K HN 0.304 nan 8.250 nan 0.000 0.447 98 I N -0.245 120.182 120.570 -0.238 0.000 2.841 98 I HA 0.227 4.388 4.170 -0.015 0.000 0.298 98 I C -1.585 174.290 176.117 -0.404 0.000 1.304 98 I CA -0.955 60.121 61.300 -0.373 0.000 1.019 98 I CB 2.155 39.845 38.000 -0.516 0.000 1.282 98 I HN 0.172 nan 8.210 nan 0.000 0.432 99 V N 7.026 126.727 119.914 -0.355 0.000 2.435 99 V HA 0.466 4.577 4.120 -0.015 0.000 0.290 99 V C -1.119 174.799 176.094 -0.292 0.000 1.030 99 V CA -0.267 61.920 62.300 -0.189 0.000 0.881 99 V CB 1.400 33.230 31.823 0.012 0.000 0.983 99 V HN 0.484 nan 8.190 nan 0.000 0.445 100 Y N 3.643 123.977 120.300 0.057 0.000 2.485 100 Y HA 0.681 5.221 4.550 -0.015 0.000 0.345 100 Y C -0.088 175.909 175.900 0.161 0.000 0.998 100 Y CA -1.450 56.622 58.100 -0.047 0.000 1.059 100 Y CB 1.496 39.928 38.460 -0.046 0.000 1.234 100 Y HN 0.461 nan 8.280 nan 0.000 0.461 101 F N 1.647 121.729 119.950 0.220 0.000 2.382 101 F HA 0.344 4.864 4.527 -0.013 0.000 0.331 101 F C 0.903 176.777 175.800 0.123 0.000 1.121 101 F CA -1.170 56.913 58.000 0.139 0.000 1.183 101 F CB 0.558 39.617 39.000 0.099 0.000 1.207 101 F HN 0.527 nan 8.300 nan 0.000 0.555 102 M N -0.292 119.490 119.600 0.303 0.000 2.777 102 M HA 0.109 4.580 4.480 -0.015 0.000 0.244 102 M C 0.037 176.426 176.300 0.148 0.000 1.457 102 M CA 0.542 55.952 55.300 0.182 0.000 1.174 102 M CB 0.726 33.417 32.600 0.150 0.000 1.321 102 M HN 0.697 nan 8.290 nan 0.000 0.546 103 T N -0.895 113.746 114.554 0.145 0.000 2.843 103 T HA 0.755 5.096 4.350 -0.015 0.000 0.302 103 T C -0.895 173.842 174.700 0.062 0.000 1.232 103 T CA -0.764 61.392 62.100 0.094 0.000 1.009 103 T CB 2.336 71.242 68.868 0.063 0.000 1.254 103 T HN 0.084 nan 8.240 nan 0.000 0.504 104 I N 1.238 121.829 120.570 0.035 0.000 2.571 104 I HA 0.508 4.669 4.170 -0.015 0.000 0.289 104 I C -1.488 174.622 176.117 -0.011 0.000 1.115 104 I CA -0.640 60.654 61.300 -0.010 0.000 1.045 104 I CB 2.240 40.234 38.000 -0.011 0.000 1.238 104 I HN 0.734 nan 8.210 nan 0.000 0.424 105 D N 5.293 125.676 120.400 -0.028 0.000 2.552 105 D HA 0.433 5.064 4.640 -0.015 0.000 0.239 105 D C -0.720 175.551 176.300 -0.048 0.000 1.139 105 D CA -0.465 53.518 54.000 -0.028 0.000 0.914 105 D CB 1.204 41.996 40.800 -0.014 0.000 1.461 105 D HN 0.215 nan 8.370 nan 0.000 0.462 106 K N -0.648 119.723 120.400 -0.049 0.000 3.012 106 K HA -0.122 4.189 4.320 -0.015 0.000 0.259 106 K C -0.733 175.805 176.600 -0.103 0.000 0.989 106 K CA 0.223 56.474 56.287 -0.061 0.000 0.728 106 K CB -2.391 30.084 32.500 -0.041 0.000 1.260 106 K HN 0.252 nan 8.250 nan 0.000 0.480 107 V N 1.199 121.024 119.914 -0.148 0.000 2.508 107 V HA 0.225 4.336 4.120 -0.015 0.000 0.281 107 V C 0.696 176.575 176.094 -0.358 0.000 1.041 107 V CA -0.052 62.086 62.300 -0.270 0.000 1.016 107 V CB 1.424 33.054 31.823 -0.322 0.000 0.984 107 V HN 0.117 nan 8.190 nan 0.000 0.478 108 K N 5.177 125.344 120.400 -0.389 0.000 2.507 108 K HA 0.466 4.777 4.320 -0.015 0.000 0.251 108 K C -1.414 175.012 176.600 -0.290 0.000 0.943 108 K CA -0.521 55.586 56.287 -0.300 0.000 0.794 108 K CB 1.534 33.965 32.500 -0.115 0.000 1.188 108 K HN 0.432 nan 8.250 nan 0.000 0.428 109 F N 3.778 123.761 119.950 0.055 0.000 2.405 109 F HA 0.444 4.961 4.527 -0.016 0.000 0.355 109 F C 1.681 177.518 175.800 0.062 0.000 1.121 109 F CA -0.523 57.519 58.000 0.069 0.000 1.112 109 F CB 1.612 40.661 39.000 0.082 0.000 1.126 109 F HN 0.382 nan 8.300 nan 0.000 0.481 110 R N 2.427 123.071 120.500 0.240 0.000 2.191 110 R HA 0.406 4.737 4.340 -0.015 0.000 0.196 110 R C -0.185 176.196 176.300 0.134 0.000 0.991 110 R CA 0.403 56.592 56.100 0.148 0.000 1.075 110 R CB 0.725 31.083 30.300 0.098 0.000 1.040 110 R HN 0.481 nan 8.270 nan 0.000 0.526 111 I N 2.579 123.236 120.570 0.146 0.000 2.582 111 I HA 0.307 4.468 4.170 -0.015 0.000 0.292 111 I C -2.427 173.767 176.117 0.128 0.000 1.066 111 I CA -2.573 58.796 61.300 0.115 0.000 1.053 111 I CB 2.611 40.663 38.000 0.088 0.000 1.241 111 I HN -0.126 nan 8.210 nan 0.000 0.421 112 P HA 0.153 nan 4.420 nan 0.000 0.276 112 P C -0.681 176.704 177.300 0.140 0.000 1.230 112 P CA -0.161 63.017 63.100 0.131 0.000 0.776 112 P CB 1.303 33.079 31.700 0.127 0.000 0.888 113 V N 3.968 123.992 119.914 0.183 0.000 2.465 113 V HA 0.402 4.513 4.120 -0.015 0.000 0.279 113 V C 1.017 177.248 176.094 0.228 0.000 1.045 113 V CA 0.126 62.536 62.300 0.184 0.000 0.938 113 V CB 1.004 32.960 31.823 0.221 0.000 0.986 113 V HN 0.862 nan 8.190 nan 0.000 0.467 114 T N 3.423 118.057 114.554 0.134 0.000 2.887 114 T HA 0.629 4.970 4.350 -0.015 0.000 0.292 114 T C -3.096 171.597 174.700 -0.012 0.000 1.087 114 T CA -2.608 59.545 62.100 0.088 0.000 1.009 114 T CB 2.105 71.006 68.868 0.055 0.000 1.203 114 T HN 0.324 nan 8.240 nan 0.000 0.518 115 P HA 0.285 nan 4.420 nan 0.000 0.263 115 P C 1.122 178.391 177.300 -0.052 0.000 1.175 115 P CA 1.698 64.713 63.100 -0.141 0.000 0.761 115 P CB 0.097 31.692 31.700 -0.174 0.000 0.794 116 G N 1.585 110.367 108.800 -0.029 0.000 2.213 116 G HA2 -0.186 3.765 3.960 -0.015 0.000 0.236 116 G HA3 -0.186 3.765 3.960 -0.015 0.000 0.236 116 G C 0.013 174.894 174.900 -0.031 0.000 0.991 116 G CA -0.273 44.813 45.100 -0.023 0.000 0.629 116 G HN 0.503 nan 8.290 nan 0.000 0.517 117 D N 0.112 120.490 120.400 -0.035 0.000 2.304 117 D HA 0.516 5.147 4.640 -0.015 0.000 0.247 117 D C 0.693 176.948 176.300 -0.075 0.000 1.089 117 D CA -0.159 53.813 54.000 -0.048 0.000 0.910 117 D CB 0.888 41.669 40.800 -0.033 0.000 1.199 117 D HN 0.392 nan 8.370 nan 0.000 0.426 118 R N 2.629 123.070 120.500 -0.098 0.000 2.287 118 R HA 0.282 4.613 4.340 -0.015 0.000 0.316 118 R C -1.030 175.178 176.300 -0.153 0.000 1.050 118 R CA -0.773 55.243 56.100 -0.139 0.000 0.983 118 R CB 0.059 30.222 30.300 -0.228 0.000 1.140 118 R HN 0.198 nan 8.270 nan 0.000 0.528 119 L N 4.098 125.214 121.223 -0.180 0.000 2.454 119 L HA 0.199 4.530 4.340 -0.015 0.000 0.284 119 L C -0.231 176.404 176.870 -0.392 0.000 1.139 119 L CA 0.467 55.160 54.840 -0.245 0.000 0.911 119 L CB 0.624 42.507 42.059 -0.294 0.000 1.262 119 L HN 0.606 nan 8.230 nan 0.000 0.453 120 E N 4.310 124.375 120.200 -0.224 0.000 2.229 120 E HA 0.152 4.493 4.350 -0.015 0.000 0.283 120 E C -1.331 175.229 176.600 -0.067 0.000 1.030 120 E CA -0.476 55.826 56.400 -0.163 0.000 0.836 120 E CB 0.483 30.177 29.700 -0.011 0.000 1.068 120 E HN 0.567 nan 8.360 nan 0.000 0.401 121 Y N 3.500 123.848 120.300 0.081 0.000 2.350 121 Y HA 0.206 4.748 4.550 -0.015 0.000 0.340 121 Y C 0.215 176.120 175.900 0.009 0.000 1.006 121 Y CA -0.805 57.338 58.100 0.072 0.000 1.166 121 Y CB 0.923 39.394 38.460 0.019 0.000 1.168 121 Y HN 0.435 nan 8.280 nan 0.000 0.502 122 H N 5.288 124.464 119.070 0.177 0.000 2.718 122 H HA 0.309 4.855 4.556 -0.015 0.000 0.295 122 H C -0.989 174.395 175.328 0.093 0.000 1.051 122 H CA -0.543 55.569 56.048 0.108 0.000 1.260 122 H CB 1.127 30.933 29.762 0.073 0.000 1.403 122 H HN 0.399 nan 8.280 nan 0.000 0.488 123 L N 3.257 124.568 121.223 0.147 0.000 2.365 123 L HA 0.390 4.721 4.340 -0.015 0.000 0.273 123 L C 0.297 177.229 176.870 0.103 0.000 1.000 123 L CA -0.482 54.422 54.840 0.106 0.000 0.819 123 L CB 2.118 44.215 42.059 0.063 0.000 1.284 123 L HN 0.610 nan 8.230 nan 0.000 0.418 124 E N 1.713 121.975 120.200 0.102 0.000 2.312 124 E HA 0.448 4.789 4.350 -0.015 0.000 0.267 124 E C -1.106 175.568 176.600 0.124 0.000 0.894 124 E CA -0.952 55.513 56.400 0.108 0.000 0.773 124 E CB 3.117 32.875 29.700 0.096 0.000 1.241 124 E HN 0.161 nan 8.360 nan 0.000 0.432 125 V N 3.562 123.567 119.914 0.151 0.000 2.405 125 V HA 0.019 4.130 4.120 -0.015 0.000 0.264 125 V C 1.237 177.408 176.094 0.129 0.000 1.048 125 V CA 0.307 62.722 62.300 0.192 0.000 0.966 125 V CB 0.105 32.083 31.823 0.257 0.000 1.015 125 V HN 0.662 nan 8.190 nan 0.000 0.477 126 L N 3.487 124.774 121.223 0.107 0.000 2.168 126 L HA 0.248 4.579 4.340 -0.015 0.000 0.203 126 L C 1.050 177.934 176.870 0.024 0.000 1.078 126 L CA 0.927 55.801 54.840 0.057 0.000 0.780 126 L CB 0.031 42.118 42.059 0.046 0.000 0.939 126 L HN 0.603 nan 8.230 nan 0.000 0.451 127 K N -0.118 120.292 120.400 0.016 0.000 2.557 127 K HA 0.327 4.638 4.320 -0.015 0.000 0.261 127 K C -1.684 174.819 176.600 -0.162 0.000 0.932 127 K CA -0.608 55.629 56.287 -0.083 0.000 0.829 127 K CB 1.806 34.254 32.500 -0.087 0.000 1.358 127 K HN 0.146 nan 8.250 nan 0.000 0.430 128 H N 0.993 119.803 119.070 -0.433 0.000 3.181 128 H HA 0.400 4.947 4.556 -0.015 0.000 0.331 128 H C -1.901 173.040 175.328 -0.645 0.000 0.988 128 H CA -0.807 54.714 56.048 -0.878 0.000 1.449 128 H CB 1.408 30.148 29.762 -1.703 0.000 1.749 128 H HN 0.487 nan 8.280 nan 0.000 0.501 129 K N 4.235 124.348 120.400 -0.479 0.000 2.559 129 K HA 0.475 4.786 4.320 -0.015 0.000 0.249 129 K C 0.759 177.256 176.600 -0.172 0.000 0.958 129 K CA 0.164 56.270 56.287 -0.302 0.000 0.901 129 K CB 0.910 33.286 32.500 -0.205 0.000 1.124 129 K HN 1.040 nan 8.250 nan 0.000 0.437 130 G N 3.723 112.459 108.800 -0.106 0.000 2.629 130 G HA2 -0.343 3.608 3.960 -0.015 0.000 0.313 130 G HA3 -0.343 3.608 3.960 -0.015 0.000 0.313 130 G C 0.662 175.643 174.900 0.134 0.000 1.217 130 G CA 0.497 45.600 45.100 0.006 0.000 0.994 130 G HN 0.562 nan 8.290 nan 0.000 0.549 131 M N 0.562 120.278 119.600 0.194 0.000 2.561 131 M HA 0.299 4.770 4.480 -0.015 0.000 0.238 131 M C 0.733 177.287 176.300 0.424 0.000 1.131 131 M CA 0.632 56.141 55.300 0.349 0.000 1.046 131 M CB -0.220 32.544 32.600 0.275 0.000 1.532 131 M HN 0.277 nan 8.290 nan 0.000 0.497 132 I N 0.106 120.820 120.570 0.240 0.000 2.315 132 I HA 0.205 4.366 4.170 -0.015 0.000 0.291 132 I C -1.046 175.143 176.117 0.120 0.000 1.006 132 I CA -0.445 60.985 61.300 0.217 0.000 1.265 132 I CB 0.126 38.180 38.000 0.090 0.000 1.387 132 I HN 0.155 nan 8.210 nan 0.000 0.475 133 W N 4.909 126.265 121.300 0.092 0.000 2.736 133 W HA 0.555 5.206 4.660 -0.015 0.000 0.335 133 W C -0.255 176.307 176.519 0.072 0.000 1.059 133 W CA -0.494 56.906 57.345 0.092 0.000 1.226 133 W CB 1.245 30.757 29.460 0.086 0.000 1.416 133 W HN 0.354 nan 8.180 nan 0.000 0.505 134 Q N 2.227 122.167 119.800 0.233 0.000 2.333 134 Q HA 0.617 4.948 4.340 -0.015 0.000 0.268 134 Q C -0.875 175.218 176.000 0.156 0.000 1.007 134 Q CA -0.950 54.941 55.803 0.148 0.000 0.810 134 Q CB 2.478 31.259 28.738 0.071 0.000 1.264 134 Q HN 0.395 nan 8.270 nan 0.000 0.452 135 V N -0.770 119.215 119.914 0.118 0.000 2.686 135 V HA 0.978 5.089 4.120 -0.015 0.000 0.306 135 V C -0.175 175.948 176.094 0.049 0.000 1.065 135 V CA -0.647 61.713 62.300 0.099 0.000 0.894 135 V CB 1.471 33.357 31.823 0.105 0.000 1.004 135 V HN 0.717 nan 8.190 nan 0.000 0.424 136 G N 1.516 110.347 108.800 0.052 0.000 2.552 136 G HA2 0.992 4.943 3.960 -0.015 0.000 0.324 136 G HA3 0.992 4.943 3.960 -0.015 0.000 0.324 136 G C 0.008 174.937 174.900 0.047 0.000 1.217 136 G CA -0.394 44.726 45.100 0.033 0.000 0.989 136 G HN 1.941 nan 8.290 nan 0.000 0.490 137 G N -1.726 107.100 108.800 0.043 0.000 2.352 137 G HA2 0.606 4.557 3.960 -0.015 0.000 0.283 137 G HA3 0.606 4.557 3.960 -0.015 0.000 0.283 137 G C -0.519 174.424 174.900 0.072 0.000 1.308 137 G CA 0.694 45.838 45.100 0.074 0.000 0.892 137 G HN 1.791 nan 8.290 nan 0.000 0.504 138 T N -2.710 111.915 114.554 0.118 0.000 2.816 138 T HA 0.911 5.252 4.350 -0.015 0.000 0.299 138 T C -0.445 174.377 174.700 0.202 0.000 1.230 138 T CA 0.259 62.428 62.100 0.114 0.000 1.007 138 T CB 1.637 70.533 68.868 0.048 0.000 1.289 138 T HN 2.315 nan 8.240 nan 0.000 0.508 139 A N 1.005 123.944 122.820 0.198 0.000 2.318 139 A HA 0.762 5.073 4.320 -0.015 0.000 0.324 139 A C -0.430 177.239 177.584 0.141 0.000 1.170 139 A CA -0.726 51.458 52.037 0.244 0.000 0.810 139 A CB 1.020 20.198 19.000 0.298 0.000 1.198 139 A HN 0.801 nan 8.150 nan 0.000 0.484 140 Q N 0.460 120.328 119.800 0.113 0.000 2.413 140 Q HA 0.683 5.014 4.340 -0.015 0.000 0.276 140 Q C -1.445 174.565 176.000 0.016 0.000 1.099 140 Q CA -0.851 54.980 55.803 0.048 0.000 0.814 140 Q CB 2.983 31.723 28.738 0.002 0.000 1.379 140 Q HN 0.485 nan 8.270 nan 0.000 0.436 141 V N 1.996 121.912 119.914 0.003 0.000 2.482 141 V HA 0.152 4.263 4.120 -0.015 0.000 0.295 141 V C -0.646 175.436 176.094 -0.020 0.000 1.026 141 V CA -0.520 61.770 62.300 -0.017 0.000 0.856 141 V CB 1.544 33.366 31.823 -0.003 0.000 1.001 141 V HN 0.953 nan 8.190 nan 0.000 0.424 142 D N 4.397 124.776 120.400 -0.035 0.000 2.689 142 D HA -0.164 4.467 4.640 -0.015 0.000 0.237 142 D C 1.332 177.617 176.300 -0.024 0.000 1.148 142 D CA 2.070 56.051 54.000 -0.033 0.000 0.656 142 D CB -0.983 39.800 40.800 -0.028 0.000 1.050 142 D HN 1.548 nan 8.370 nan 0.000 0.426 143 G N -0.565 108.220 108.800 -0.024 0.000 2.189 143 G HA2 -0.387 3.564 3.960 -0.015 0.000 0.267 143 G HA3 -0.387 3.564 3.960 -0.015 0.000 0.267 143 G C 0.335 175.212 174.900 -0.038 0.000 0.975 143 G CA 0.916 45.997 45.100 -0.033 0.000 0.644 143 G HN 0.562 nan 8.290 nan 0.000 0.537 144 K N 0.316 120.702 120.400 -0.023 0.000 2.185 144 K HA 0.642 4.953 4.320 -0.015 0.000 0.269 144 K C 0.393 176.990 176.600 -0.005 0.000 0.987 144 K CA -0.682 55.597 56.287 -0.013 0.000 0.865 144 K CB 2.102 34.603 32.500 0.001 0.000 1.090 144 K HN 0.106 nan 8.250 nan 0.000 0.450 145 V N 4.128 124.039 119.914 -0.006 0.000 2.485 145 V HA -0.027 4.084 4.120 -0.015 0.000 0.287 145 V C 1.218 177.342 176.094 0.050 0.000 1.022 145 V CA 0.127 62.434 62.300 0.012 0.000 1.067 145 V CB 0.493 32.318 31.823 0.003 0.000 0.967 145 V HN 0.722 nan 8.190 nan 0.000 0.479 146 V N 2.046 122.008 119.914 0.080 0.000 3.621 146 V HA 0.790 4.901 4.120 -0.015 0.000 0.263 146 V C 0.569 176.774 176.094 0.185 0.000 1.272 146 V CA 0.737 63.111 62.300 0.122 0.000 1.080 146 V CB 0.083 31.980 31.823 0.123 0.000 0.816 146 V HN 1.028 nan 8.190 nan 0.000 0.451 147 A N 0.749 123.669 122.820 0.166 0.000 2.597 147 A HA 0.736 5.047 4.320 -0.015 0.000 0.292 147 A C -1.148 176.490 177.584 0.090 0.000 1.057 147 A CA -0.144 52.000 52.037 0.178 0.000 0.674 147 A CB 1.256 20.457 19.000 0.334 0.000 1.278 147 A HN 0.673 nan 8.150 nan 0.000 0.416 148 E N 0.216 120.423 120.200 0.011 0.000 2.366 148 E HA 0.801 5.142 4.350 -0.015 0.000 0.278 148 E C -0.765 175.799 176.600 -0.061 0.000 0.923 148 E CA -0.583 55.813 56.400 -0.006 0.000 0.761 148 E CB 2.110 31.803 29.700 -0.011 0.000 1.231 148 E HN 2.131 nan 8.360 nan 0.000 0.443 149 A N 1.945 124.741 122.820 -0.040 0.000 2.586 149 A HA 0.566 4.877 4.320 -0.015 0.000 0.291 149 A C -1.618 175.940 177.584 -0.044 0.000 1.062 149 A CA -0.866 51.131 52.037 -0.066 0.000 0.666 149 A CB 1.698 20.645 19.000 -0.088 0.000 1.281 149 A HN 0.645 nan 8.150 nan 0.000 0.421 150 E N -0.275 119.895 120.200 -0.050 0.000 2.317 150 E HA 0.701 5.042 4.350 -0.015 0.000 0.270 150 E C -1.369 175.203 176.600 -0.046 0.000 0.885 150 E CA -0.767 55.614 56.400 -0.031 0.000 0.760 150 E CB 2.701 32.393 29.700 -0.014 0.000 1.227 150 E HN 0.922 nan 8.360 nan 0.000 0.434 151 L N -1.359 119.842 121.223 -0.037 0.000 2.582 151 L HA 0.616 4.947 4.340 -0.015 0.000 0.257 151 L C -1.349 175.532 176.870 0.020 0.000 0.974 151 L CA -1.016 53.797 54.840 -0.044 0.000 0.851 151 L CB 1.920 43.878 42.059 -0.168 0.000 1.424 151 L HN 0.354 nan 8.230 nan 0.000 0.412 152 K N 1.822 122.259 120.400 0.062 0.000 2.274 152 K HA 0.899 5.210 4.320 -0.015 0.000 0.262 152 K C -0.934 175.771 176.600 0.175 0.000 0.961 152 K CA -0.274 56.085 56.287 0.119 0.000 0.833 152 K CB 1.812 34.375 32.500 0.104 0.000 1.102 152 K HN 0.988 nan 8.250 nan 0.000 0.436 153 A N 4.266 127.223 122.820 0.229 0.000 2.282 153 A HA 0.739 5.050 4.320 -0.015 0.000 0.324 153 A C -1.059 176.701 177.584 0.292 0.000 1.119 153 A CA -0.969 51.238 52.037 0.285 0.000 0.880 153 A CB 1.297 20.457 19.000 0.266 0.000 1.294 153 A HN 0.836 nan 8.150 nan 0.000 0.493 154 M N 0.947 120.715 119.600 0.280 0.000 2.386 154 M HA 0.582 5.053 4.480 -0.015 0.000 0.293 154 M C -2.098 174.328 176.300 0.210 0.000 1.120 154 M CA -0.480 54.977 55.300 0.261 0.000 0.909 154 M CB 1.355 34.105 32.600 0.250 0.000 1.661 154 M HN 0.570 nan 8.290 nan 0.000 0.452 155 I N 4.257 124.960 120.570 0.222 0.000 2.307 155 I HA 0.548 4.709 4.170 -0.015 0.000 0.289 155 I C 0.001 176.216 176.117 0.163 0.000 1.021 155 I CA -0.391 61.017 61.300 0.180 0.000 1.224 155 I CB 1.205 39.378 38.000 0.289 0.000 1.376 155 I HN 0.816 nan 8.210 nan 0.000 0.470 156 A N 6.210 129.077 122.820 0.077 0.000 2.347 156 A HA 0.669 4.980 4.320 -0.015 0.000 0.301 156 A C -0.401 177.202 177.584 0.032 0.000 1.163 156 A CA -0.676 51.422 52.037 0.102 0.000 0.860 156 A CB 1.027 20.157 19.000 0.216 0.000 1.367 156 A HN 0.545 nan 8.150 nan 0.000 0.461 157 E N 0.102 120.334 120.200 0.053 0.000 2.289 157 E HA 0.146 4.487 4.350 -0.015 0.000 0.278 157 E C 0.672 177.270 176.600 -0.002 0.000 1.032 157 E CA -0.292 56.113 56.400 0.008 0.000 0.854 157 E CB 1.463 31.176 29.700 0.022 0.000 1.046 157 E HN 0.649 nan 8.360 nan 0.000 0.409 158 R N 2.793 123.260 120.500 -0.056 0.000 2.152 158 R HA -0.126 4.205 4.340 -0.015 0.000 0.232 158 R C 0.233 176.524 176.300 -0.015 0.000 1.117 158 R CA 1.626 57.691 56.100 -0.059 0.000 0.981 158 R CB 0.355 30.596 30.300 -0.099 0.000 0.870 158 R HN 0.527 nan 8.270 nan 0.000 0.451 159 E N 0.000 120.191 120.200 -0.016 0.000 2.725 159 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 159 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 159 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440