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 1a4j_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGPE LKKPGETVKI ScKASGYTFT NYGMNWVKQA PGKGLKWMGW DATA SEQUENCE INTYTGEPTY ADDFKGRFAF SLETSASTAY LQINNLKNED TATYFcVQAE DATA SEQUENCE RLRRTFDYWG AGTTVTVSSA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKKV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.965 176.000 -0.059 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 2 V N 0.659 120.485 119.914 -0.147 0.000 3.739 2 V HA -0.239 3.881 4.120 0.001 0.000 0.533 2 V C -0.674 175.068 176.094 -0.587 0.000 0.682 2 V CA 1.604 63.642 62.300 -0.435 0.000 2.094 2 V CB -0.943 30.535 31.823 -0.576 0.000 2.496 2 V HN 0.857 nan 8.190 nan 0.000 0.518 3 Q N 1.012 120.269 119.800 -0.904 0.000 2.913 3 Q HA 0.563 4.903 4.340 0.001 0.000 0.213 3 Q C -1.928 173.908 176.000 -0.275 0.000 0.981 3 Q CA -0.704 54.807 55.803 -0.488 0.000 1.133 3 Q CB 1.349 30.014 28.738 -0.121 0.000 1.839 3 Q HN 0.726 nan 8.270 nan 0.000 0.540 4 L N 4.049 125.360 121.223 0.147 0.000 2.343 4 L HA 0.549 4.890 4.340 0.001 0.000 0.278 4 L C -1.048 175.919 176.870 0.161 0.000 0.996 4 L CA -0.732 54.207 54.840 0.165 0.000 0.831 4 L CB 1.624 43.860 42.059 0.296 0.000 1.232 4 L HN 0.495 nan 8.230 nan 0.000 0.413 5 L N 4.419 125.688 121.223 0.077 0.000 2.277 5 L HA 0.363 4.704 4.340 0.001 0.000 0.284 5 L C -0.023 176.885 176.870 0.063 0.000 1.028 5 L CA 0.025 54.907 54.840 0.070 0.000 0.835 5 L CB 0.935 43.020 42.059 0.044 0.000 1.215 5 L HN 0.506 nan 8.230 nan 0.000 0.425 6 E N 2.122 122.374 120.200 0.086 0.000 2.283 6 E HA 0.383 4.733 4.350 0.001 0.000 0.271 6 E C -0.168 176.485 176.600 0.089 0.000 1.031 6 E CA -0.557 55.904 56.400 0.101 0.000 0.868 6 E CB 1.160 30.936 29.700 0.127 0.000 1.094 6 E HN 0.636 nan 8.360 nan 0.000 0.401 7 S N 0.445 116.206 115.700 0.102 0.000 2.608 7 S HA 0.319 4.789 4.470 0.001 0.000 0.261 7 S C 0.723 175.369 174.600 0.075 0.000 1.314 7 S CA -0.676 57.576 58.200 0.086 0.000 0.992 7 S CB 0.794 64.053 63.200 0.099 0.000 0.935 7 S HN 0.623 nan 8.310 nan 0.000 0.564 8 G N 0.597 109.433 108.800 0.060 0.000 2.683 8 G HA2 0.438 4.399 3.960 0.001 0.000 0.260 8 G HA3 0.438 4.399 3.960 0.001 0.000 0.260 8 G C -2.584 172.347 174.900 0.051 0.000 1.238 8 G CA -1.264 43.865 45.100 0.048 0.000 0.934 8 G HN 0.619 nan 8.290 nan 0.000 0.534 9 P HA 0.202 nan 4.420 nan 0.000 0.271 9 P C -0.708 176.621 177.300 0.048 0.000 1.218 9 P CA 0.098 63.224 63.100 0.044 0.000 0.780 9 P CB 1.110 32.825 31.700 0.026 0.000 0.901 10 E N 1.838 122.076 120.200 0.064 0.000 2.210 10 E HA 0.397 4.748 4.350 0.001 0.000 0.266 10 E C -0.854 175.794 176.600 0.080 0.000 0.883 10 E CA -0.849 55.590 56.400 0.064 0.000 0.761 10 E CB 2.324 32.061 29.700 0.060 0.000 1.156 10 E HN 0.409 nan 8.360 nan 0.000 0.412 11 L N 3.471 124.741 121.223 0.079 0.000 2.316 11 L HA 0.402 4.742 4.340 0.001 0.000 0.280 11 L C -0.742 176.196 176.870 0.112 0.000 1.006 11 L CA -0.331 54.578 54.840 0.115 0.000 0.836 11 L CB 0.565 42.690 42.059 0.109 0.000 1.221 11 L HN 0.347 nan 8.230 nan 0.000 0.418 12 K N 4.228 124.698 120.400 0.117 0.000 2.395 12 K HA 0.579 4.899 4.320 0.001 0.000 0.245 12 K C -1.116 175.532 176.600 0.081 0.000 1.017 12 K CA -1.004 55.332 56.287 0.081 0.000 0.852 12 K CB 2.963 35.492 32.500 0.048 0.000 1.311 12 K HN 0.466 nan 8.250 nan 0.000 0.452 13 K N 1.264 121.690 120.400 0.044 0.000 2.156 13 K HA 0.402 4.723 4.320 0.001 0.000 0.250 13 K C -2.588 174.013 176.600 0.002 0.000 0.955 13 K CA -2.055 54.244 56.287 0.020 0.000 0.855 13 K CB 1.132 33.636 32.500 0.008 0.000 1.101 13 K HN 0.218 nan 8.250 nan 0.000 0.434 14 P HA -0.100 nan 4.420 nan 0.000 0.265 14 P C 0.586 177.870 177.300 -0.027 0.000 1.187 14 P CA 1.044 64.133 63.100 -0.017 0.000 0.766 14 P CB 0.417 32.104 31.700 -0.022 0.000 0.820 15 G N 1.049 109.826 108.800 -0.038 0.000 2.225 15 G HA2 -0.247 3.714 3.960 0.001 0.000 0.254 15 G HA3 -0.247 3.714 3.960 0.001 0.000 0.254 15 G C 0.283 175.151 174.900 -0.054 0.000 0.988 15 G CA -0.093 44.977 45.100 -0.049 0.000 0.625 15 G HN 0.552 nan 8.290 nan 0.000 0.527 16 E N 0.250 120.423 120.200 -0.045 0.000 2.405 16 E HA 0.531 4.881 4.350 0.001 0.000 0.253 16 E C -0.017 176.542 176.600 -0.068 0.000 1.257 16 E CA 0.315 56.688 56.400 -0.046 0.000 0.960 16 E CB 0.478 30.163 29.700 -0.025 0.000 1.077 16 E HN 0.167 nan 8.360 nan 0.000 0.512 17 T N 0.474 114.988 114.554 -0.067 0.000 2.885 17 T HA 0.490 4.840 4.350 0.001 0.000 0.285 17 T C -0.804 173.851 174.700 -0.074 0.000 1.019 17 T CA -0.763 61.283 62.100 -0.090 0.000 1.010 17 T CB 1.315 70.128 68.868 -0.092 0.000 1.022 17 T HN 0.262 nan 8.240 nan 0.000 0.466 18 V N 0.987 120.844 119.914 -0.096 0.000 2.876 18 V HA 0.781 4.902 4.120 0.001 0.000 0.312 18 V C -0.686 175.357 176.094 -0.086 0.000 1.085 18 V CA -1.185 61.070 62.300 -0.075 0.000 0.945 18 V CB 2.008 33.782 31.823 -0.083 0.000 1.017 18 V HN 0.790 nan 8.190 nan 0.000 0.428 19 K N 2.786 123.160 120.400 -0.043 0.000 2.613 19 K HA 0.702 5.023 4.320 0.001 0.000 0.248 19 K C -1.527 175.103 176.600 0.050 0.000 0.959 19 K CA -0.393 55.888 56.287 -0.011 0.000 0.855 19 K CB 1.421 33.920 32.500 -0.002 0.000 1.143 19 K HN 0.778 nan 8.250 nan 0.000 0.437 20 I N 2.904 123.492 120.570 0.030 0.000 2.437 20 I HA 0.318 4.489 4.170 0.001 0.000 0.298 20 I C 0.008 176.248 176.117 0.206 0.000 0.984 20 I CA -0.561 60.793 61.300 0.090 0.000 1.214 20 I CB 1.947 39.968 38.000 0.035 0.000 1.365 20 I HN 0.678 nan 8.210 nan 0.000 0.469 21 S N 4.318 120.141 115.700 0.205 0.000 2.568 21 S HA 0.620 5.090 4.470 0.001 0.000 0.302 21 S C -0.913 173.754 174.600 0.110 0.000 1.082 21 S CA -0.727 57.520 58.200 0.079 0.000 1.009 21 S CB 1.918 65.115 63.200 -0.006 0.000 1.069 21 S HN 0.740 nan 8.310 nan 0.000 0.500 22 c N 2.738 121.348 118.600 0.016 0.000 2.478 22 c HA 0.660 5.231 4.570 0.001 0.000 0.334 22 c C -0.560 173.503 174.090 -0.046 0.000 1.106 22 c CA -0.530 55.800 56.329 0.002 0.000 1.363 22 c CB -0.164 42.290 42.510 -0.092 0.000 1.941 22 c HN 1.090 nan 8.230 nan 0.000 0.436 23 K N 4.024 124.405 120.400 -0.032 0.000 2.227 23 K HA 0.759 5.079 4.320 0.001 0.000 0.280 23 K C 0.110 176.708 176.600 -0.003 0.000 1.041 23 K CA 0.116 56.382 56.287 -0.035 0.000 0.905 23 K CB 1.130 33.603 32.500 -0.045 0.000 1.068 23 K HN 0.845 nan 8.250 nan 0.000 0.470 24 A N 2.483 125.328 122.820 0.041 0.000 2.373 24 A HA 0.585 4.905 4.320 0.001 0.000 0.291 24 A C -0.644 176.938 177.584 -0.003 0.000 1.171 24 A CA -0.693 51.370 52.037 0.044 0.000 0.922 24 A CB 1.259 20.363 19.000 0.174 0.000 1.400 24 A HN 0.639 nan 8.150 nan 0.000 0.474 25 S N -1.060 114.624 115.700 -0.027 0.000 2.586 25 S HA 0.530 5.001 4.470 0.001 0.000 0.274 25 S C 0.813 175.365 174.600 -0.080 0.000 1.281 25 S CA 0.046 58.207 58.200 -0.065 0.000 1.035 25 S CB 0.930 64.106 63.200 -0.039 0.000 0.962 25 S HN 1.110 nan 8.310 nan 0.000 0.512 26 G N 1.266 109.863 108.800 -0.340 0.000 2.529 26 G HA2 0.290 4.251 3.960 0.001 0.000 0.277 26 G HA3 0.290 4.251 3.960 0.001 0.000 0.277 26 G C -0.128 174.503 174.900 -0.448 0.000 1.383 26 G CA 0.395 45.188 45.100 -0.513 0.000 1.050 26 G HN 0.952 nan 8.290 nan 0.000 0.526 27 Y N -2.369 117.990 120.300 0.098 0.000 3.062 27 Y HA -0.354 4.197 4.550 0.001 0.000 0.481 27 Y C 2.421 178.393 175.900 0.120 0.000 1.129 27 Y CA 2.690 60.844 58.100 0.090 0.000 2.748 27 Y CB -1.852 36.645 38.460 0.061 0.000 0.834 27 Y HN 0.840 nan 8.280 nan 0.000 0.534 28 T N -3.184 111.541 114.554 0.285 0.000 3.010 28 T HA 0.158 4.508 4.350 0.001 0.000 0.257 28 T C 1.222 176.112 174.700 0.316 0.000 1.020 28 T CA 0.352 62.638 62.100 0.310 0.000 0.938 28 T CB -0.430 68.686 68.868 0.412 0.000 1.049 28 T HN 0.273 nan 8.240 nan 0.000 0.522 29 F N 3.905 123.918 119.950 0.104 0.000 2.091 29 F HA -0.098 4.430 4.527 0.000 0.000 0.299 29 F C 2.304 178.180 175.800 0.127 0.000 1.103 29 F CA 2.203 60.253 58.000 0.083 0.000 1.228 29 F CB -0.444 38.565 39.000 0.016 0.000 0.984 29 F HN 0.367 nan 8.300 nan 0.000 0.477 30 T N -2.804 111.876 114.554 0.210 0.000 3.188 30 T HA 0.119 4.469 4.350 0.001 0.000 0.250 30 T C 0.943 175.678 174.700 0.059 0.000 1.077 30 T CA 0.541 62.720 62.100 0.132 0.000 0.967 30 T CB -0.733 68.318 68.868 0.305 0.000 1.006 30 T HN 0.241 nan 8.240 nan 0.000 0.552 31 N N -0.382 118.326 118.700 0.014 0.000 2.322 31 N HA 0.241 4.982 4.740 0.001 0.000 0.181 31 N C -0.886 174.423 175.510 -0.336 0.000 1.088 31 N CA 0.116 53.069 53.050 -0.163 0.000 0.885 31 N CB 0.327 38.680 38.487 -0.224 0.000 1.013 31 N HN 0.469 nan 8.380 nan 0.000 0.472 32 Y N -0.462 119.800 120.300 -0.064 0.000 2.485 32 Y HA 0.595 5.146 4.550 0.002 0.000 0.345 32 Y C 0.750 176.605 175.900 -0.076 0.000 0.998 32 Y CA -1.543 56.508 58.100 -0.081 0.000 1.059 32 Y CB 1.591 39.996 38.460 -0.092 0.000 1.234 32 Y HN -0.186 nan 8.280 nan 0.000 0.461 33 G N 1.952 110.818 108.800 0.111 0.000 2.370 33 G HA2 0.392 4.353 3.960 0.001 0.000 0.272 33 G HA3 0.392 4.353 3.960 0.001 0.000 0.272 33 G C -0.803 174.176 174.900 0.133 0.000 1.208 33 G CA -0.564 44.661 45.100 0.210 0.000 0.856 33 G HN 0.508 nan 8.290 nan 0.000 0.500 34 M N 3.069 122.738 119.600 0.115 0.000 2.108 34 M HA 0.222 4.703 4.480 0.001 0.000 0.347 34 M C 0.098 176.338 176.300 -0.099 0.000 1.326 34 M CA -0.397 54.831 55.300 -0.119 0.000 1.126 34 M CB -0.130 32.330 32.600 -0.234 0.000 1.606 34 M HN 0.511 nan 8.290 nan 0.000 0.462 35 N N 3.413 121.981 118.700 -0.221 0.000 2.472 35 N HA 0.471 5.211 4.740 0.001 0.000 0.289 35 N C -1.689 173.491 175.510 -0.549 0.000 1.156 35 N CA -0.355 52.600 53.050 -0.158 0.000 0.940 35 N CB 1.326 39.864 38.487 0.084 0.000 1.200 35 N HN 0.587 nan 8.380 nan 0.000 0.511 36 W N 0.740 121.794 121.300 -0.410 0.000 2.839 36 W HA 0.460 5.121 4.660 0.001 0.000 0.334 36 W C -0.580 175.752 176.519 -0.312 0.000 1.064 36 W CA -0.740 56.389 57.345 -0.361 0.000 1.236 36 W CB 1.419 30.593 29.460 -0.475 0.000 1.405 36 W HN 0.095 nan 8.180 nan 0.000 0.478 37 V N 2.537 122.509 119.914 0.098 0.000 2.709 37 V HA 0.640 4.761 4.120 0.001 0.000 0.308 37 V C -0.842 175.384 176.094 0.221 0.000 1.062 37 V CA -1.199 61.152 62.300 0.086 0.000 0.901 37 V CB 1.686 33.521 31.823 0.020 0.000 1.003 37 V HN 0.532 nan 8.190 nan 0.000 0.425 38 K N 4.190 124.636 120.400 0.077 0.000 2.110 38 K HA 0.591 4.911 4.320 0.001 0.000 0.263 38 K C -0.807 175.813 176.600 0.032 0.000 0.975 38 K CA -0.627 55.601 56.287 -0.098 0.000 0.895 38 K CB 1.702 34.155 32.500 -0.079 0.000 1.060 38 K HN 0.928 nan 8.250 nan 0.000 0.448 39 Q N 2.644 122.406 119.800 -0.065 0.000 2.414 39 Q HA 0.359 4.699 4.340 0.001 0.000 0.256 39 Q C -1.542 174.450 176.000 -0.014 0.000 0.974 39 Q CA -0.556 55.288 55.803 0.069 0.000 0.723 39 Q CB 1.695 30.585 28.738 0.253 0.000 1.281 39 Q HN 0.778 nan 8.270 nan 0.000 0.470 40 A N 4.563 127.398 122.820 0.025 0.000 2.425 40 A HA 0.463 4.784 4.320 0.001 0.000 0.249 40 A C -2.257 175.356 177.584 0.048 0.000 1.084 40 A CA -1.109 50.948 52.037 0.033 0.000 0.781 40 A CB -0.146 18.894 19.000 0.067 0.000 1.019 40 A HN 0.568 nan 8.150 nan 0.000 0.490 41 P HA 0.083 nan 4.420 nan 0.000 0.255 41 P C 1.004 178.342 177.300 0.063 0.000 1.161 41 P CA 2.216 65.354 63.100 0.062 0.000 0.768 41 P CB 0.088 31.836 31.700 0.079 0.000 0.746 42 G N 1.650 110.486 108.800 0.060 0.000 2.168 42 G HA2 -0.249 3.712 3.960 0.001 0.000 0.257 42 G HA3 -0.249 3.712 3.960 0.001 0.000 0.257 42 G C 0.263 175.196 174.900 0.055 0.000 0.997 42 G CA 0.162 45.295 45.100 0.055 0.000 0.708 42 G HN 0.449 nan 8.290 nan 0.000 0.520 43 K N -0.082 120.355 120.400 0.062 0.000 2.303 43 K HA 0.744 5.065 4.320 0.001 0.000 0.233 43 K C 1.281 177.924 176.600 0.071 0.000 1.046 43 K CA -0.092 56.234 56.287 0.066 0.000 0.895 43 K CB 0.377 32.920 32.500 0.073 0.000 1.220 43 K HN 0.283 nan 8.250 nan 0.000 0.470 44 G N 0.003 108.850 108.800 0.078 0.000 2.486 44 G HA2 0.367 4.327 3.960 0.001 0.000 0.272 44 G HA3 0.367 4.327 3.960 0.001 0.000 0.272 44 G C -0.590 174.375 174.900 0.108 0.000 1.426 44 G CA -0.509 44.641 45.100 0.082 0.000 1.058 44 G HN 0.286 nan 8.290 nan 0.000 0.531 45 L N -0.267 121.028 121.223 0.120 0.000 2.296 45 L HA 0.467 4.808 4.340 0.001 0.000 0.286 45 L C -0.452 176.529 176.870 0.185 0.000 1.023 45 L CA -0.760 54.177 54.840 0.161 0.000 0.812 45 L CB 2.000 44.153 42.059 0.157 0.000 1.223 45 L HN 0.170 nan 8.230 nan 0.000 0.421 46 K N 2.586 123.104 120.400 0.197 0.000 2.394 46 K HA 0.237 4.557 4.320 0.001 0.000 0.260 46 K C -1.201 175.516 176.600 0.195 0.000 0.967 46 K CA -0.403 56.023 56.287 0.232 0.000 0.855 46 K CB 1.017 33.687 32.500 0.285 0.000 1.101 46 K HN 0.349 nan 8.250 nan 0.000 0.433 47 W N 5.917 127.247 121.300 0.050 0.000 2.368 47 W HA 0.070 4.731 4.660 0.001 0.000 0.316 47 W C 0.345 176.838 176.519 -0.043 0.000 1.375 47 W CA 0.083 57.422 57.345 -0.010 0.000 1.261 47 W CB 0.425 29.929 29.460 0.073 0.000 1.298 47 W HN 0.702 nan 8.180 nan 0.000 0.539 48 M N 5.214 124.418 119.600 -0.660 0.000 2.476 48 M HA 0.243 4.723 4.480 0.001 0.000 0.262 48 M C 1.213 177.058 176.300 -0.758 0.000 1.111 48 M CA 1.231 55.996 55.300 -0.892 0.000 1.127 48 M CB -0.187 31.921 32.600 -0.820 0.000 1.376 48 M HN 0.663 nan 8.290 nan 0.000 0.465 49 G N -0.076 107.770 108.800 -1.590 0.000 2.315 49 G HA2 0.039 4.000 3.960 0.001 0.000 0.296 49 G HA3 0.039 4.000 3.960 0.001 0.000 0.296 49 G C -2.256 172.431 174.900 -0.355 0.000 1.289 49 G CA -0.517 43.757 45.100 -1.376 0.000 0.996 49 G HN 0.391 nan 8.290 nan 0.000 0.487 50 W N -1.248 119.985 121.300 -0.112 0.000 2.940 50 W HA 0.832 5.492 4.660 0.000 0.000 0.394 50 W C -1.852 174.691 176.519 0.040 0.000 1.155 50 W CA -1.397 55.912 57.345 -0.060 0.000 1.165 50 W CB 0.914 30.467 29.460 0.154 0.000 1.492 50 W HN 1.093 nan 8.180 nan 0.000 0.593 51 I N 2.085 122.614 120.570 -0.069 0.000 2.607 51 I HA 0.284 4.454 4.170 0.001 0.000 0.290 51 I C -0.886 175.073 176.117 -0.262 0.000 1.129 51 I CA -0.734 60.368 61.300 -0.329 0.000 1.042 51 I CB 1.989 39.977 38.000 -0.019 0.000 1.242 51 I HN 0.556 nan 8.210 nan 0.000 0.421 52 N N 3.896 122.266 118.700 -0.550 0.000 2.427 52 N HA 0.031 4.771 4.740 0.001 0.000 0.269 52 N C 1.133 176.654 175.510 0.019 0.000 1.235 52 N CA 0.331 53.301 53.050 -0.133 0.000 0.934 52 N CB 0.849 39.248 38.487 -0.147 0.000 1.121 52 N HN 0.669 nan 8.380 nan 0.000 0.480 53 T N 1.114 115.713 114.554 0.075 0.000 3.072 53 T HA -0.152 4.199 4.350 0.001 0.000 0.266 53 T C 1.260 176.041 174.700 0.135 0.000 1.127 53 T CA 0.719 62.810 62.100 -0.015 0.000 1.107 53 T CB -0.307 68.361 68.868 -0.332 0.000 0.910 53 T HN 0.614 nan 8.240 nan 0.000 0.513 54 Y N 2.707 123.037 120.300 0.049 0.000 2.239 54 Y HA 0.085 4.635 4.550 0.001 0.000 0.293 54 Y C 2.706 178.642 175.900 0.059 0.000 1.126 54 Y CA 1.426 59.567 58.100 0.068 0.000 1.128 54 Y CB -0.322 38.173 38.460 0.059 0.000 1.066 54 Y HN 0.303 nan 8.280 nan 0.000 0.516 55 T N -3.035 111.506 114.554 -0.022 0.000 3.081 55 T HA 0.246 4.597 4.350 0.001 0.000 0.255 55 T C 1.746 176.402 174.700 -0.073 0.000 1.113 55 T CA 0.736 62.773 62.100 -0.105 0.000 1.082 55 T CB -0.444 68.433 68.868 0.013 0.000 0.939 55 T HN 0.692 nan 8.240 nan 0.000 0.506 56 G N 1.459 110.238 108.800 -0.036 0.000 2.184 56 G HA2 -0.230 3.731 3.960 0.001 0.000 0.264 56 G HA3 -0.230 3.731 3.960 0.001 0.000 0.264 56 G C -0.143 174.734 174.900 -0.038 0.000 0.975 56 G CA 0.100 45.194 45.100 -0.010 0.000 0.642 56 G HN 0.622 nan 8.290 nan 0.000 0.536 57 E N 1.828 121.974 120.200 -0.089 0.000 2.259 57 E HA 0.378 4.729 4.350 0.001 0.000 0.281 57 E C -2.234 174.207 176.600 -0.264 0.000 1.037 57 E CA -1.608 54.716 56.400 -0.127 0.000 0.854 57 E CB 1.603 31.240 29.700 -0.105 0.000 1.051 57 E HN 0.346 nan 8.360 nan 0.000 0.409 58 P HA 0.258 nan 4.420 nan 0.000 0.282 58 P C -0.630 176.386 177.300 -0.474 0.000 1.259 58 P CA -0.588 62.282 63.100 -0.383 0.000 0.826 58 P CB 1.081 32.567 31.700 -0.358 0.000 1.064 59 T N 1.842 116.043 114.554 -0.588 0.000 2.949 59 T HA 0.431 4.782 4.350 0.001 0.000 0.300 59 T C -1.006 173.504 174.700 -0.316 0.000 0.988 59 T CA -0.111 61.812 62.100 -0.295 0.000 0.993 59 T CB 0.072 68.892 68.868 -0.080 0.000 0.984 59 T HN 0.133 nan 8.240 nan 0.000 0.442 60 Y N 1.429 121.729 120.300 -0.000 0.000 2.361 60 Y HA 0.658 5.208 4.550 0.001 0.000 0.332 60 Y C 0.701 176.618 175.900 0.028 0.000 1.101 60 Y CA -1.121 56.940 58.100 -0.065 0.000 1.137 60 Y CB 1.030 39.397 38.460 -0.155 0.000 1.207 60 Y HN 0.747 nan 8.280 nan 0.000 0.463 61 A N 1.732 124.629 122.820 0.128 0.000 2.407 61 A HA 0.129 4.449 4.320 0.001 0.000 0.248 61 A C 0.930 178.675 177.584 0.268 0.000 1.082 61 A CA -0.455 51.733 52.037 0.252 0.000 0.785 61 A CB 0.176 19.331 19.000 0.259 0.000 1.020 61 A HN 0.901 nan 8.150 nan 0.000 0.489 62 D N 0.551 121.096 120.400 0.242 0.000 2.170 62 D HA -0.166 4.474 4.640 0.001 0.000 0.193 62 D C 0.974 177.322 176.300 0.081 0.000 1.004 62 D CA 1.925 56.017 54.000 0.152 0.000 0.860 62 D CB -0.005 40.877 40.800 0.137 0.000 0.931 62 D HN 0.681 nan 8.370 nan 0.000 0.448 63 D N -1.350 119.094 120.400 0.074 0.000 2.378 63 D HA -0.061 4.579 4.640 0.001 0.000 0.227 63 D C 0.228 176.156 176.300 -0.619 0.000 1.012 63 D CA 0.311 54.185 54.000 -0.209 0.000 0.905 63 D CB 0.190 40.851 40.800 -0.232 0.000 0.895 63 D HN 0.244 nan 8.370 nan 0.000 0.532 64 F N 0.369 120.232 119.950 -0.146 0.000 2.835 64 F HA 0.267 4.794 4.527 0.001 0.000 0.342 64 F C 0.225 175.946 175.800 -0.133 0.000 1.202 64 F CA -0.499 57.272 58.000 -0.381 0.000 1.240 64 F CB 0.586 39.152 39.000 -0.723 0.000 1.005 64 F HN -0.476 nan 8.300 nan 0.000 0.507 65 K N 0.752 121.175 120.400 0.038 0.000 2.268 65 K HA 0.617 4.938 4.320 0.001 0.000 0.276 65 K C 0.705 177.288 176.600 -0.029 0.000 1.080 65 K CA 0.084 56.347 56.287 -0.041 0.000 0.910 65 K CB 1.003 33.503 32.500 0.001 0.000 1.163 65 K HN 0.419 nan 8.250 nan 0.000 0.465 66 G N 2.802 111.557 108.800 -0.076 0.000 4.386 66 G HA2 -0.153 3.807 3.960 0.001 0.000 0.185 66 G HA3 -0.153 3.807 3.960 0.001 0.000 0.185 66 G C 0.459 175.278 174.900 -0.135 0.000 1.725 66 G CA -0.597 44.456 45.100 -0.077 0.000 0.941 66 G HN 0.493 nan 8.290 nan 0.000 0.315 67 R N 0.033 120.452 120.500 -0.135 0.000 2.509 67 R HA 0.452 4.792 4.340 0.001 0.000 0.300 67 R C -0.742 175.117 176.300 -0.734 0.000 0.985 67 R CA -0.042 55.798 56.100 -0.433 0.000 1.092 67 R CB 0.288 30.268 30.300 -0.533 0.000 1.237 67 R HN 0.245 nan 8.270 nan 0.000 0.546 68 F N 0.633 120.417 119.950 -0.275 0.000 2.507 68 F HA 0.606 5.133 4.527 0.001 0.000 0.325 68 F C 0.030 175.520 175.800 -0.517 0.000 1.116 68 F CA -1.323 56.490 58.000 -0.312 0.000 0.930 68 F CB 1.872 40.757 39.000 -0.191 0.000 1.146 68 F HN -0.168 nan 8.300 nan 0.000 0.447 69 A N 3.323 126.045 122.820 -0.162 0.000 2.357 69 A HA 0.778 5.099 4.320 0.001 0.000 0.295 69 A C -1.714 175.945 177.584 0.125 0.000 1.121 69 A CA -0.482 51.502 52.037 -0.087 0.000 0.742 69 A CB 0.390 19.339 19.000 -0.085 0.000 1.181 69 A HN 0.455 nan 8.150 nan 0.000 0.454 70 F N 2.164 122.263 119.950 0.249 0.000 2.405 70 F HA 0.645 5.172 4.527 0.001 0.000 0.355 70 F C 1.038 176.908 175.800 0.118 0.000 1.121 70 F CA -0.791 57.261 58.000 0.086 0.000 1.112 70 F CB 1.558 40.558 39.000 -0.001 0.000 1.126 70 F HN 0.631 nan 8.300 nan 0.000 0.481 71 S N 3.861 119.781 115.700 0.367 0.000 2.740 71 S HA 0.990 5.460 4.470 0.001 0.000 0.300 71 S C -1.104 173.743 174.600 0.411 0.000 1.147 71 S CA -0.772 57.605 58.200 0.294 0.000 0.871 71 S CB 2.407 65.715 63.200 0.180 0.000 1.173 71 S HN 0.521 nan 8.310 nan 0.000 0.510 72 L N -2.348 119.100 121.223 0.374 0.000 2.568 72 L HA 0.801 5.141 4.340 0.001 0.000 0.257 72 L C -0.929 176.172 176.870 0.386 0.000 1.024 72 L CA -0.614 54.493 54.840 0.444 0.000 0.854 72 L CB 1.359 43.654 42.059 0.394 0.000 1.460 72 L HN 0.708 nan 8.230 nan 0.000 0.409 73 E N 0.500 120.920 120.200 0.368 0.000 3.303 73 E HA 0.208 4.559 4.350 0.001 0.000 0.215 73 E C 0.260 176.868 176.600 0.013 0.000 1.181 73 E CA 0.362 56.897 56.400 0.224 0.000 0.998 73 E CB 0.960 30.867 29.700 0.346 0.000 1.312 73 E HN 0.937 nan 8.360 nan 0.000 0.412 74 T N -1.280 113.292 114.554 0.030 0.000 2.680 74 T HA -0.306 4.044 4.350 0.001 0.000 0.268 74 T C 1.896 176.479 174.700 -0.196 0.000 1.033 74 T CA 2.051 64.097 62.100 -0.091 0.000 1.152 74 T CB -0.286 68.620 68.868 0.062 0.000 0.859 74 T HN 0.311 nan 8.240 nan 0.000 0.452 75 S N 2.200 117.845 115.700 -0.091 0.000 2.440 75 S HA 0.068 4.538 4.470 0.001 0.000 0.240 75 S C 1.861 176.384 174.600 -0.129 0.000 1.014 75 S CA 0.870 59.018 58.200 -0.087 0.000 0.980 75 S CB -0.562 62.616 63.200 -0.037 0.000 0.775 75 S HN 0.805 nan 8.310 nan 0.000 0.499 76 A N -0.622 122.100 122.820 -0.164 0.000 2.538 76 A HA 0.696 5.017 4.320 0.001 0.000 0.269 76 A C 1.020 178.418 177.584 -0.310 0.000 1.231 76 A CA 0.447 52.383 52.037 -0.170 0.000 0.948 76 A CB -0.270 18.692 19.000 -0.063 0.000 1.110 76 A HN 0.733 nan 8.150 nan 0.000 0.529 77 S N 0.008 115.343 115.700 -0.608 0.000 3.587 77 S HA -0.141 4.329 4.470 0.001 0.000 0.337 77 S C 0.323 174.540 174.600 -0.638 0.000 1.119 77 S CA 1.186 58.727 58.200 -1.098 0.000 0.976 77 S CB -1.432 61.428 63.200 -0.567 0.000 0.922 77 S HN 0.790 nan 8.310 nan 0.000 0.503 78 T N 1.550 115.876 114.554 -0.381 0.000 2.855 78 T HA 0.739 5.089 4.350 0.001 0.000 0.281 78 T C -0.124 174.541 174.700 -0.059 0.000 1.007 78 T CA 0.108 62.097 62.100 -0.185 0.000 1.009 78 T CB 1.864 70.547 68.868 -0.308 0.000 0.983 78 T HN 0.515 nan 8.240 nan 0.000 0.455 79 A N 2.656 125.441 122.820 -0.058 0.000 2.342 79 A HA 0.813 5.133 4.320 0.001 0.000 0.323 79 A C -1.538 176.081 177.584 0.058 0.000 1.125 79 A CA -0.720 51.400 52.037 0.138 0.000 0.785 79 A CB 0.657 19.791 19.000 0.224 0.000 1.221 79 A HN 0.786 nan 8.150 nan 0.000 0.463 80 Y N 0.667 121.198 120.300 0.384 0.000 2.509 80 Y HA 0.681 5.231 4.550 0.001 0.000 0.341 80 Y C -0.166 175.734 175.900 -0.000 0.000 1.038 80 Y CA -1.071 57.166 58.100 0.230 0.000 1.089 80 Y CB 1.932 40.460 38.460 0.114 0.000 1.241 80 Y HN 0.602 nan 8.280 nan 0.000 0.468 81 L N 2.712 123.830 121.223 -0.175 0.000 2.381 81 L HA 0.501 4.842 4.340 0.001 0.000 0.274 81 L C -1.348 175.396 176.870 -0.210 0.000 0.988 81 L CA -0.529 54.014 54.840 -0.495 0.000 0.824 81 L CB 1.920 43.179 42.059 -1.333 0.000 1.263 81 L HN 0.748 nan 8.230 nan 0.000 0.410 82 Q N 5.109 124.839 119.800 -0.118 0.000 2.353 82 Q HA 0.584 4.925 4.340 0.001 0.000 0.268 82 Q C -1.591 174.284 176.000 -0.208 0.000 1.045 82 Q CA -0.670 55.051 55.803 -0.137 0.000 0.811 82 Q CB 2.540 31.218 28.738 -0.100 0.000 1.305 82 Q HN 0.650 nan 8.270 nan 0.000 0.447 83 I N 3.296 123.705 120.570 -0.268 0.000 2.418 83 I HA 0.346 4.517 4.170 0.001 0.000 0.287 83 I C -0.887 175.027 176.117 -0.338 0.000 1.008 83 I CA -0.934 60.105 61.300 -0.434 0.000 1.104 83 I CB 1.775 39.523 38.000 -0.420 0.000 1.264 83 I HN 0.609 nan 8.210 nan 0.000 0.438 84 N N 3.808 122.285 118.700 -0.373 0.000 2.477 84 N HA 0.336 5.077 4.740 0.001 0.000 0.284 84 N C -0.005 175.363 175.510 -0.236 0.000 1.182 84 N CA -0.881 52.020 53.050 -0.249 0.000 0.949 84 N CB 0.365 38.726 38.487 -0.211 0.000 1.204 84 N HN 0.596 nan 8.380 nan 0.000 0.526 85 N N -0.078 118.527 118.700 -0.158 0.000 2.688 85 N HA -0.172 4.569 4.740 0.001 0.000 0.258 85 N C -1.170 174.266 175.510 -0.122 0.000 1.016 85 N CA 0.040 53.016 53.050 -0.123 0.000 0.747 85 N CB -0.716 37.700 38.487 -0.119 0.000 0.895 85 N HN 0.506 nan 8.380 nan 0.000 0.543 86 L N 0.419 121.577 121.223 -0.108 0.000 2.559 86 L HA 0.070 4.411 4.340 0.001 0.000 0.282 86 L C 1.018 177.868 176.870 -0.033 0.000 1.232 86 L CA 1.261 56.056 54.840 -0.074 0.000 0.885 86 L CB 0.086 42.118 42.059 -0.044 0.000 1.131 86 L HN 0.328 nan 8.230 nan 0.000 0.498 87 K N 2.381 122.781 120.400 0.000 0.000 2.350 87 K HA 0.357 4.678 4.320 0.001 0.000 0.241 87 K C 0.885 177.515 176.600 0.050 0.000 0.994 87 K CA -0.879 55.419 56.287 0.019 0.000 0.839 87 K CB 1.195 33.709 32.500 0.023 0.000 1.244 87 K HN 0.335 nan 8.250 nan 0.000 0.443 88 N N 1.345 120.069 118.700 0.040 0.000 2.149 88 N HA -0.168 4.573 4.740 0.001 0.000 0.188 88 N C 0.647 176.207 175.510 0.082 0.000 1.019 88 N CA 1.389 54.471 53.050 0.052 0.000 0.857 88 N CB 0.048 38.550 38.487 0.025 0.000 0.997 88 N HN 0.525 nan 8.380 nan 0.000 0.426 89 E N 0.515 120.764 120.200 0.080 0.000 2.472 89 E HA -0.070 4.280 4.350 0.001 0.000 0.200 89 E C 0.574 177.272 176.600 0.164 0.000 1.046 89 E CA 0.509 56.970 56.400 0.102 0.000 0.871 89 E CB -0.002 29.746 29.700 0.079 0.000 0.806 89 E HN 0.314 nan 8.360 nan 0.000 0.533 90 D N -0.161 120.355 120.400 0.193 0.000 2.349 90 D HA -0.021 4.619 4.640 0.001 0.000 0.215 90 D C -0.025 176.473 176.300 0.330 0.000 1.016 90 D CA 0.397 54.587 54.000 0.315 0.000 0.870 90 D CB 0.037 40.991 40.800 0.258 0.000 0.917 90 D HN 0.002 nan 8.370 nan 0.000 0.524 91 T N 1.686 116.370 114.554 0.216 0.000 2.758 91 T HA 0.386 4.736 4.350 0.001 0.000 0.281 91 T C 0.264 175.050 174.700 0.142 0.000 0.963 91 T CA 0.183 62.397 62.100 0.190 0.000 1.201 91 T CB 0.397 69.357 68.868 0.155 0.000 0.906 91 T HN 0.173 nan 8.240 nan 0.000 0.528 92 A N 3.578 126.464 122.820 0.110 0.000 2.410 92 A HA 0.664 4.984 4.320 0.001 0.000 0.300 92 A C -0.568 176.901 177.584 -0.191 0.000 1.077 92 A CA -0.960 51.020 52.037 -0.096 0.000 0.610 92 A CB 0.846 19.677 19.000 -0.282 0.000 1.371 92 A HN 0.491 nan 8.150 nan 0.000 0.510 93 T N 1.156 115.500 114.554 -0.351 0.000 2.771 93 T HA 0.605 4.955 4.350 0.001 0.000 0.281 93 T C -1.513 172.813 174.700 -0.623 0.000 0.982 93 T CA 0.336 62.211 62.100 -0.375 0.000 0.978 93 T CB 0.090 68.725 68.868 -0.387 0.000 0.930 93 T HN 0.335 nan 8.240 nan 0.000 0.447 94 Y N 2.637 122.818 120.300 -0.198 0.000 2.335 94 Y HA 0.534 5.085 4.550 0.001 0.000 0.339 94 Y C -0.198 175.648 175.900 -0.090 0.000 0.987 94 Y CA -1.124 56.944 58.100 -0.053 0.000 1.140 94 Y CB 0.639 39.166 38.460 0.112 0.000 1.173 94 Y HN 0.532 nan 8.280 nan 0.000 0.486 95 F N 2.337 122.469 119.950 0.303 0.000 2.422 95 F HA 0.474 5.001 4.527 0.001 0.000 0.333 95 F C 0.147 175.923 175.800 -0.039 0.000 1.095 95 F CA -1.161 56.941 58.000 0.170 0.000 1.038 95 F CB 1.084 40.214 39.000 0.217 0.000 1.156 95 F HN 0.459 nan 8.300 nan 0.000 0.483 96 c N 4.783 123.301 118.600 -0.136 0.000 2.281 96 c HA 0.922 5.493 4.570 0.001 0.000 0.325 96 c C -0.891 172.891 174.090 -0.513 0.000 1.282 96 c CA -0.510 55.315 56.329 -0.841 0.000 1.640 96 c CB -0.338 41.514 42.510 -1.096 0.000 2.288 96 c HN 0.609 nan 8.230 nan 0.000 0.507 97 V N 6.544 126.069 119.914 -0.649 0.000 2.588 97 V HA 0.470 4.590 4.120 0.001 0.000 0.304 97 V C -0.377 175.483 176.094 -0.389 0.000 1.042 97 V CA -0.357 61.562 62.300 -0.635 0.000 0.877 97 V CB 1.616 32.729 31.823 -1.183 0.000 0.996 97 V HN 0.914 nan 8.190 nan 0.000 0.425 98 Q N 2.136 121.784 119.800 -0.254 0.000 2.257 98 Q HA 0.764 5.105 4.340 0.001 0.000 0.255 98 Q C -0.305 175.661 176.000 -0.056 0.000 0.920 98 Q CA -0.336 55.370 55.803 -0.162 0.000 0.927 98 Q CB 2.054 30.617 28.738 -0.292 0.000 1.229 98 Q HN 0.976 nan 8.270 nan 0.000 0.433 99 A N 2.578 125.424 122.820 0.043 0.000 2.365 99 A HA 0.422 4.743 4.320 0.001 0.000 0.318 99 A C -0.871 176.787 177.584 0.124 0.000 1.091 99 A CA -0.647 51.402 52.037 0.020 0.000 0.763 99 A CB 1.460 20.381 19.000 -0.131 0.000 1.248 99 A HN 0.617 nan 8.150 nan 0.000 0.442 100 E N 1.069 121.325 120.200 0.093 0.000 2.283 100 E HA 0.213 4.563 4.350 0.001 0.000 0.278 100 E C 0.830 177.359 176.600 -0.119 0.000 1.027 100 E CA -0.327 56.097 56.400 0.040 0.000 0.843 100 E CB 1.259 31.011 29.700 0.087 0.000 1.062 100 E HN 0.716 nan 8.360 nan 0.000 0.401 101 R N 3.865 124.269 120.500 -0.160 0.000 2.073 101 R HA -0.109 4.232 4.340 0.001 0.000 0.234 101 R C 2.119 178.332 176.300 -0.145 0.000 1.134 101 R CA 0.946 56.944 56.100 -0.170 0.000 0.952 101 R CB -0.088 30.121 30.300 -0.152 0.000 0.850 101 R HN 0.481 nan 8.270 nan 0.000 0.433 102 L N 0.973 122.123 121.223 -0.121 0.000 1.961 102 L HA -0.183 4.157 4.340 0.001 0.000 0.210 102 L C 2.157 178.967 176.870 -0.101 0.000 1.072 102 L CA 1.962 56.742 54.840 -0.099 0.000 0.749 102 L CB -0.772 41.238 42.059 -0.081 0.000 0.889 102 L HN 0.286 nan 8.230 nan 0.000 0.432 103 R N -0.690 119.754 120.500 -0.093 0.000 2.148 103 R HA -0.037 4.304 4.340 0.001 0.000 0.227 103 R C 0.352 176.564 176.300 -0.147 0.000 1.103 103 R CA 0.118 56.160 56.100 -0.096 0.000 0.983 103 R CB 0.012 30.273 30.300 -0.065 0.000 0.874 103 R HN 0.351 nan 8.270 nan 0.000 0.451 104 R N 0.738 121.126 120.500 -0.187 0.000 3.532 104 R HA -0.116 4.224 4.340 0.001 0.000 0.284 104 R C -0.481 175.587 176.300 -0.387 0.000 1.140 104 R CA 1.094 57.021 56.100 -0.288 0.000 0.768 104 R CB -2.370 27.767 30.300 -0.271 0.000 1.252 104 R HN 0.423 nan 8.270 nan 0.000 0.454 105 T N -2.903 111.472 114.554 -0.299 0.000 2.945 105 T HA 0.624 4.975 4.350 0.001 0.000 0.286 105 T C 0.084 174.602 174.700 -0.303 0.000 1.025 105 T CA -0.755 61.166 62.100 -0.298 0.000 1.039 105 T CB 1.099 69.909 68.868 -0.098 0.000 1.068 105 T HN 0.094 nan 8.240 nan 0.000 0.497 106 F N 2.247 122.182 119.950 -0.024 0.000 2.499 106 F HA 0.293 4.820 4.527 0.001 0.000 0.353 106 F C 1.303 177.144 175.800 0.068 0.000 1.196 106 F CA -1.426 56.509 58.000 -0.108 0.000 1.244 106 F CB -0.405 38.496 39.000 -0.164 0.000 1.577 106 F HN 0.641 nan 8.300 nan 0.000 0.614 107 D N 0.784 121.269 120.400 0.143 0.000 2.077 107 D HA -0.229 4.411 4.640 0.001 0.000 0.193 107 D C 0.139 176.582 176.300 0.238 0.000 0.989 107 D CA 1.732 55.823 54.000 0.152 0.000 0.831 107 D CB -0.107 40.731 40.800 0.064 0.000 0.979 107 D HN 0.322 nan 8.370 nan 0.000 0.449 108 Y N -0.556 119.742 120.300 -0.005 0.000 2.364 108 Y HA 0.309 4.860 4.550 0.001 0.000 0.340 108 Y C -1.207 174.718 175.900 0.042 0.000 0.975 108 Y CA -1.005 57.126 58.100 0.052 0.000 1.089 108 Y CB 1.022 39.427 38.460 -0.092 0.000 1.192 108 Y HN -0.189 nan 8.280 nan 0.000 0.454 109 W N 3.858 124.934 121.300 -0.375 0.000 2.606 109 W HA 0.670 5.330 4.660 0.001 0.000 0.332 109 W C 0.319 176.722 176.519 -0.192 0.000 1.052 109 W CA -0.988 56.217 57.345 -0.233 0.000 1.223 109 W CB 1.377 30.653 29.460 -0.307 0.000 1.383 109 W HN 0.790 nan 8.180 nan 0.000 0.524 110 G N 0.488 109.422 108.800 0.222 0.000 2.588 110 G HA2 0.418 4.378 3.960 0.001 0.000 0.278 110 G HA3 0.418 4.378 3.960 0.001 0.000 0.278 110 G C 0.735 175.796 174.900 0.267 0.000 1.307 110 G CA -0.045 45.185 45.100 0.217 0.000 1.016 110 G HN 0.680 nan 8.290 nan 0.000 0.503 111 A N -1.542 121.401 122.820 0.205 0.000 2.066 111 A HA 0.505 4.825 4.320 0.001 0.000 0.218 111 A C 1.483 179.200 177.584 0.221 0.000 1.157 111 A CA 1.595 53.749 52.037 0.195 0.000 0.670 111 A CB -0.823 18.245 19.000 0.115 0.000 0.804 111 A HN 2.558 nan 8.150 nan 0.000 0.453 112 G N -2.181 106.700 108.800 0.136 0.000 2.907 112 G HA2 0.107 4.068 3.960 0.001 0.000 0.686 112 G HA3 0.107 4.068 3.960 0.001 0.000 0.686 112 G C -0.500 174.349 174.900 -0.084 0.000 1.115 112 G CA -0.338 44.638 45.100 -0.206 0.000 0.760 112 G HN 0.567 nan 8.290 nan 0.000 0.620 113 T N 2.178 116.717 114.554 -0.026 0.000 2.770 113 T HA 0.620 4.970 4.350 0.001 0.000 0.283 113 T C 0.447 175.193 174.700 0.076 0.000 0.988 113 T CA -0.097 62.041 62.100 0.064 0.000 0.957 113 T CB 1.600 70.554 68.868 0.143 0.000 0.930 113 T HN 0.700 nan 8.240 nan 0.000 0.443 114 T N 3.658 118.241 114.554 0.049 0.000 2.749 114 T HA 0.434 4.785 4.350 0.001 0.000 0.295 114 T C -0.140 174.635 174.700 0.124 0.000 0.936 114 T CA -0.232 61.905 62.100 0.061 0.000 1.060 114 T CB 0.208 69.091 68.868 0.025 0.000 0.904 114 T HN 0.296 nan 8.240 nan 0.000 0.500 115 V N 4.825 124.857 119.914 0.196 0.000 2.459 115 V HA 0.474 4.595 4.120 0.001 0.000 0.295 115 V C 0.270 176.475 176.094 0.185 0.000 1.029 115 V CA -0.717 61.703 62.300 0.200 0.000 0.874 115 V CB 2.089 34.071 31.823 0.266 0.000 0.985 115 V HN 0.876 nan 8.190 nan 0.000 0.438 116 T N 4.366 119.017 114.554 0.162 0.000 2.815 116 T HA 0.501 4.851 4.350 0.001 0.000 0.289 116 T C -0.440 174.374 174.700 0.191 0.000 1.000 116 T CA -0.323 61.891 62.100 0.189 0.000 0.958 116 T CB 1.362 70.355 68.868 0.207 0.000 0.944 116 T HN 0.344 nan 8.240 nan 0.000 0.442 117 V N 3.518 123.534 119.914 0.170 0.000 2.347 117 V HA 0.809 4.929 4.120 0.001 0.000 0.280 117 V C 0.097 176.256 176.094 0.109 0.000 1.021 117 V CA -0.483 61.892 62.300 0.125 0.000 0.847 117 V CB 1.160 33.038 31.823 0.092 0.000 0.990 117 V HN 0.922 nan 8.190 nan 0.000 0.444 118 S N 2.955 118.706 115.700 0.085 0.000 2.547 118 S HA 0.404 4.875 4.470 0.001 0.000 0.270 118 S C 0.474 175.014 174.600 -0.100 0.000 1.150 118 S CA 0.106 58.288 58.200 -0.030 0.000 0.850 118 S CB 2.152 65.314 63.200 -0.064 0.000 1.118 118 S HN 0.787 nan 8.310 nan 0.000 0.461 119 S N 1.733 117.334 115.700 -0.165 0.000 2.556 119 S HA 0.489 4.960 4.470 0.001 0.000 0.216 119 S C 0.939 175.403 174.600 -0.228 0.000 0.970 119 S CA 0.149 58.263 58.200 -0.143 0.000 0.912 119 S CB -0.220 62.918 63.200 -0.103 0.000 0.790 119 S HN 1.211 nan 8.310 nan 0.000 0.504 120 A N 1.787 124.331 122.820 -0.460 0.000 2.466 120 A HA 0.538 4.859 4.320 0.001 0.000 0.238 120 A C 0.455 177.805 177.584 -0.390 0.000 1.074 120 A CA -0.139 51.540 52.037 -0.597 0.000 0.774 120 A CB 0.130 18.425 19.000 -1.176 0.000 1.015 120 A HN 0.320 nan 8.150 nan 0.000 0.498 121 S N 0.093 115.703 115.700 -0.149 0.000 2.565 121 S HA 0.446 4.916 4.470 0.001 0.000 0.290 121 S C 0.269 175.019 174.600 0.250 0.000 1.150 121 S CA -0.440 57.797 58.200 0.061 0.000 1.058 121 S CB 1.131 64.355 63.200 0.041 0.000 1.032 121 S HN 0.784 nan 8.310 nan 0.000 0.510 122 T N 3.808 118.559 114.554 0.328 0.000 2.891 122 T HA 0.056 4.407 4.350 0.001 0.000 0.296 122 T C 0.012 174.886 174.700 0.291 0.000 1.025 122 T CA 0.751 63.073 62.100 0.369 0.000 1.149 122 T CB -0.155 68.852 68.868 0.232 0.000 1.007 122 T HN 0.403 nan 8.240 nan 0.000 0.528 123 K N 1.747 122.351 120.400 0.339 0.000 2.550 123 K HA 0.478 4.799 4.320 0.001 0.000 0.252 123 K C 0.036 176.737 176.600 0.168 0.000 0.943 123 K CA -0.672 55.747 56.287 0.220 0.000 0.806 123 K CB 1.736 34.340 32.500 0.173 0.000 1.289 123 K HN 0.747 nan 8.250 nan 0.000 0.435 124 G N 3.864 112.745 108.800 0.134 0.000 2.503 124 G HA2 0.332 4.292 3.960 0.001 0.000 0.257 124 G HA3 0.332 4.292 3.960 0.001 0.000 0.257 124 G C -2.387 172.512 174.900 -0.003 0.000 1.214 124 G CA -0.839 44.300 45.100 0.064 0.000 0.839 124 G HN 0.366 nan 8.290 nan 0.000 0.559 125 P HA 0.291 nan 4.420 nan 0.000 0.277 125 P C -0.513 176.745 177.300 -0.070 0.000 1.271 125 P CA -0.505 62.596 63.100 0.003 0.000 0.795 125 P CB 1.282 32.964 31.700 -0.030 0.000 1.101 126 S N -0.445 115.189 115.700 -0.110 0.000 2.478 126 S HA 0.396 4.867 4.470 0.001 0.000 0.312 126 S C -0.370 173.898 174.600 -0.554 0.000 1.094 126 S CA -0.595 57.392 58.200 -0.356 0.000 1.081 126 S CB 0.766 63.762 63.200 -0.340 0.000 1.007 126 S HN 0.152 nan 8.310 nan 0.000 0.475 127 V N 4.808 124.371 119.914 -0.586 0.000 2.347 127 V HA 0.517 4.638 4.120 0.001 0.000 0.280 127 V C -0.969 174.822 176.094 -0.506 0.000 1.021 127 V CA -0.490 61.553 62.300 -0.427 0.000 0.847 127 V CB 0.020 31.702 31.823 -0.234 0.000 0.990 127 V HN 0.709 nan 8.190 nan 0.000 0.444 128 F N 6.196 126.165 119.950 0.031 0.000 2.492 128 F HA 0.663 5.190 4.527 0.001 0.000 0.327 128 F C -2.086 173.745 175.800 0.053 0.000 1.079 128 F CA -2.903 55.120 58.000 0.038 0.000 0.967 128 F CB 1.862 40.887 39.000 0.041 0.000 1.169 128 F HN 0.279 nan 8.300 nan 0.000 0.472 129 P HA 0.225 nan 4.420 nan 0.000 0.278 129 P C -0.895 176.511 177.300 0.176 0.000 1.238 129 P CA -0.329 62.884 63.100 0.189 0.000 0.794 129 P CB 1.584 33.378 31.700 0.157 0.000 0.955 130 L N 2.328 123.656 121.223 0.174 0.000 2.426 130 L HA 0.397 4.737 4.340 0.001 0.000 0.255 130 L C 0.640 177.571 176.870 0.102 0.000 1.080 130 L CA -0.680 54.238 54.840 0.131 0.000 0.960 130 L CB -0.220 41.925 42.059 0.144 0.000 1.326 130 L HN 0.407 nan 8.230 nan 0.000 0.441 131 A N 4.399 127.270 122.820 0.085 0.000 2.540 131 A HA 0.477 4.797 4.320 0.001 0.000 0.239 131 A C -1.931 175.673 177.584 0.033 0.000 1.061 131 A CA -0.591 51.485 52.037 0.065 0.000 0.758 131 A CB -0.651 18.386 19.000 0.061 0.000 0.991 131 A HN 0.451 nan 8.150 nan 0.000 0.502 132 P HA 0.088 nan 4.420 nan 0.000 0.271 132 P C 0.034 177.336 177.300 0.003 0.000 1.216 132 P CA -0.191 62.903 63.100 -0.010 0.000 0.776 132 P CB 0.645 32.329 31.700 -0.027 0.000 0.881 133 S N 1.336 117.033 115.700 -0.005 0.000 2.885 133 S HA -0.012 4.459 4.470 0.001 0.000 0.334 133 S C 1.592 176.195 174.600 0.006 0.000 1.224 133 S CA 0.307 58.507 58.200 -0.000 0.000 1.080 133 S CB -0.319 62.877 63.200 -0.006 0.000 0.801 133 S HN 0.550 nan 8.310 nan 0.000 0.510 134 S N 5.007 120.713 115.700 0.011 0.000 2.387 134 S HA 0.080 4.551 4.470 0.001 0.000 0.221 134 S C 1.325 175.931 174.600 0.010 0.000 1.041 134 S CA 0.147 58.356 58.200 0.014 0.000 0.959 134 S CB -0.342 62.868 63.200 0.018 0.000 0.843 134 S HN 0.641 nan 8.310 nan 0.000 0.488 135 K N 1.584 121.989 120.400 0.008 0.000 2.643 135 K HA 0.260 4.580 4.320 0.001 0.000 0.193 135 K C 0.322 176.924 176.600 0.003 0.000 1.027 135 K CA 0.261 56.551 56.287 0.006 0.000 1.033 135 K CB -0.047 32.456 32.500 0.004 0.000 0.827 135 K HN 0.309 nan 8.250 nan 0.000 0.500 136 S N -0.991 114.711 115.700 0.003 0.000 2.607 136 S HA 0.062 4.532 4.470 0.001 0.000 0.196 136 S C 0.421 175.022 174.600 0.001 0.000 0.911 136 S CA -0.429 57.771 58.200 0.001 0.000 1.133 136 S CB -0.118 63.080 63.200 -0.003 0.000 1.612 136 S HN 0.208 nan 8.310 nan 0.000 0.437 137 T N 0.816 115.373 114.554 0.005 0.000 2.822 137 T HA -0.057 4.294 4.350 0.001 0.000 0.270 137 T C 1.090 175.792 174.700 0.004 0.000 1.064 137 T CA 1.399 63.503 62.100 0.008 0.000 1.131 137 T CB -0.005 68.871 68.868 0.013 0.000 0.858 137 T HN 0.427 nan 8.240 nan 0.000 0.483 138 S N -1.389 114.312 115.700 0.001 0.000 2.694 138 S HA 0.540 5.010 4.470 0.001 0.000 0.278 138 S C 1.248 175.844 174.600 -0.006 0.000 1.152 138 S CA 0.072 58.272 58.200 -0.001 0.000 1.010 138 S CB 1.134 64.334 63.200 0.000 0.000 1.104 138 S HN 0.594 nan 8.310 nan 0.000 0.547 139 G N -1.024 107.772 108.800 -0.008 0.000 2.234 139 G HA2 0.236 4.196 3.960 0.001 0.000 0.153 139 G HA3 0.236 4.196 3.960 0.001 0.000 0.153 139 G C 0.942 175.833 174.900 -0.015 0.000 1.013 139 G CA 0.410 45.502 45.100 -0.012 0.000 0.712 139 G HN 1.694 nan 8.290 nan 0.000 0.491 140 G N -0.737 108.055 108.800 -0.012 0.000 5.229 140 G HA2 -0.182 3.778 3.960 0.001 0.000 0.250 140 G HA3 -0.182 3.778 3.960 0.001 0.000 0.250 140 G C 0.504 175.391 174.900 -0.021 0.000 1.380 140 G CA 1.131 46.223 45.100 -0.014 0.000 0.933 140 G HN 1.686 nan 8.290 nan 0.000 0.731 141 T N 1.913 116.448 114.554 -0.031 0.000 2.824 141 T HA 0.755 5.106 4.350 0.001 0.000 0.280 141 T C 0.352 175.018 174.700 -0.057 0.000 0.995 141 T CA 0.464 62.534 62.100 -0.049 0.000 1.009 141 T CB 1.778 70.611 68.868 -0.058 0.000 0.955 141 T HN 1.413 nan 8.240 nan 0.000 0.452 142 A N 1.789 124.563 122.820 -0.078 0.000 2.269 142 A HA 0.909 5.230 4.320 0.001 0.000 0.327 142 A C 1.004 178.513 177.584 -0.124 0.000 1.112 142 A CA -0.339 51.647 52.037 -0.086 0.000 0.865 142 A CB 0.470 19.420 19.000 -0.084 0.000 1.227 142 A HN 0.950 nan 8.150 nan 0.000 0.498 143 A N -0.344 122.411 122.820 -0.108 0.000 2.618 143 A HA 0.584 4.905 4.320 0.001 0.000 0.199 143 A C 0.659 178.140 177.584 -0.172 0.000 1.666 143 A CA 0.970 52.941 52.037 -0.111 0.000 0.621 143 A CB -1.031 17.933 19.000 -0.059 0.000 1.172 143 A HN 1.996 nan 8.150 nan 0.000 0.489 144 L N -3.464 117.683 121.223 -0.128 0.000 0.716 144 L HA 0.217 4.558 4.340 0.001 0.000 0.364 144 L C -0.185 176.621 176.870 -0.107 0.000 1.004 144 L CA 0.434 55.179 54.840 -0.159 0.000 1.221 144 L CB -0.628 41.189 42.059 -0.403 0.000 0.360 144 L HN 1.750 nan 8.230 nan 0.000 0.217 145 G N 2.161 111.039 108.800 0.130 0.000 2.342 145 G HA2 0.573 4.534 3.960 0.001 0.000 0.297 145 G HA3 0.573 4.534 3.960 0.001 0.000 0.297 145 G C -1.817 173.382 174.900 0.499 0.000 1.313 145 G CA 0.026 45.352 45.100 0.377 0.000 0.830 145 G HN 0.812 nan 8.290 nan 0.000 0.506 146 c N -0.596 118.273 118.600 0.448 0.000 2.698 146 c HA 0.729 5.300 4.570 0.001 0.000 0.309 146 c C -0.666 173.546 174.090 0.204 0.000 1.186 146 c CA -0.588 55.881 56.329 0.233 0.000 1.474 146 c CB 1.037 43.564 42.510 0.028 0.000 2.020 146 c HN 0.863 nan 8.230 nan 0.000 0.474 147 L N 4.488 125.825 121.223 0.191 0.000 2.276 147 L HA 0.704 5.045 4.340 0.001 0.000 0.286 147 L C -0.226 176.746 176.870 0.171 0.000 1.024 147 L CA 0.063 55.029 54.840 0.210 0.000 0.826 147 L CB 1.234 43.451 42.059 0.263 0.000 1.211 147 L HN 0.563 nan 8.230 nan 0.000 0.422 148 V N 6.351 126.357 119.914 0.153 0.000 2.294 148 V HA 0.544 4.665 4.120 0.001 0.000 0.272 148 V C -0.385 175.867 176.094 0.264 0.000 1.027 148 V CA -0.352 62.017 62.300 0.115 0.000 0.823 148 V CB 0.574 32.410 31.823 0.021 0.000 1.030 148 V HN 0.958 nan 8.190 nan 0.000 0.457 149 K N 3.962 124.500 120.400 0.230 0.000 2.340 149 K HA 0.530 4.850 4.320 0.001 0.000 0.244 149 K C -0.719 176.004 176.600 0.205 0.000 0.973 149 K CA -0.322 56.111 56.287 0.243 0.000 0.828 149 K CB 1.643 34.286 32.500 0.239 0.000 1.226 149 K HN 0.549 nan 8.250 nan 0.000 0.437 150 D N 1.370 121.833 120.400 0.105 0.000 2.828 150 D HA -0.190 4.450 4.640 0.001 0.000 0.241 150 D C -1.232 175.128 176.300 0.100 0.000 1.142 150 D CA 1.395 55.428 54.000 0.055 0.000 0.755 150 D CB -1.606 39.243 40.800 0.082 0.000 1.014 150 D HN 0.571 nan 8.370 nan 0.000 0.420 151 Y N -1.475 118.861 120.300 0.059 0.000 2.602 151 Y HA 0.832 5.383 4.550 0.001 0.000 0.342 151 Y C -0.882 175.141 175.900 0.205 0.000 1.029 151 Y CA -1.818 56.259 58.100 -0.038 0.000 1.080 151 Y CB 1.643 39.894 38.460 -0.349 0.000 1.284 151 Y HN -0.015 nan 8.280 nan 0.000 0.485 152 F N 2.443 122.521 119.950 0.212 0.000 2.669 152 F HA 0.605 5.133 4.527 0.001 0.000 0.315 152 F C -3.144 172.913 175.800 0.427 0.000 1.109 152 F CA -1.845 56.361 58.000 0.343 0.000 1.028 152 F CB 2.112 41.225 39.000 0.189 0.000 1.287 152 F HN 0.445 nan 8.300 nan 0.000 0.452 153 P HA 0.259 nan 4.420 nan 0.000 0.306 153 P C -0.959 176.292 177.300 -0.082 0.000 1.309 153 P CA -0.227 62.282 63.100 -0.984 0.000 0.759 153 P CB 1.090 32.153 31.700 -1.063 0.000 1.314 154 E N 0.007 120.037 120.200 -0.283 0.000 2.392 154 E HA 0.232 4.583 4.350 0.001 0.000 0.256 154 E C -1.787 174.752 176.600 -0.101 0.000 1.145 154 E CA -0.909 55.388 56.400 -0.172 0.000 0.929 154 E CB -0.214 29.242 29.700 -0.407 0.000 0.998 154 E HN 0.433 nan 8.360 nan 0.000 0.442 155 P HA 0.394 nan 4.420 nan 0.000 0.307 155 P C -1.051 176.231 177.300 -0.031 0.000 1.307 155 P CA -0.642 62.430 63.100 -0.046 0.000 0.814 155 P CB 1.161 32.821 31.700 -0.067 0.000 1.311 156 V N -0.549 119.293 119.914 -0.120 0.000 2.876 156 V HA 0.574 4.694 4.120 0.001 0.000 0.312 156 V C -0.553 175.463 176.094 -0.131 0.000 1.085 156 V CA -0.367 61.807 62.300 -0.210 0.000 0.945 156 V CB 2.316 33.793 31.823 -0.576 0.000 1.017 156 V HN 0.885 nan 8.190 nan 0.000 0.428 157 T N 1.811 116.296 114.554 -0.115 0.000 2.841 157 T HA 0.832 5.183 4.350 0.001 0.000 0.283 157 T C -1.020 173.623 174.700 -0.094 0.000 1.000 157 T CA -0.732 61.319 62.100 -0.081 0.000 0.977 157 T CB 1.699 70.527 68.868 -0.066 0.000 0.979 157 T HN 0.401 nan 8.240 nan 0.000 0.446 158 V N 2.782 122.654 119.914 -0.070 0.000 2.577 158 V HA 0.762 4.882 4.120 0.001 0.000 0.303 158 V C 0.006 176.055 176.094 -0.075 0.000 1.042 158 V CA -0.689 61.547 62.300 -0.107 0.000 0.872 158 V CB 1.712 33.484 31.823 -0.084 0.000 0.998 158 V HN 1.275 nan 8.190 nan 0.000 0.423 159 S N 3.145 118.758 115.700 -0.145 0.000 2.671 159 S HA 0.831 5.302 4.470 0.001 0.000 0.299 159 S C -1.707 172.788 174.600 -0.174 0.000 1.116 159 S CA -0.755 57.420 58.200 -0.042 0.000 0.912 159 S CB 2.004 65.199 63.200 -0.008 0.000 1.130 159 S HN 0.515 nan 8.310 nan 0.000 0.501 160 W N 0.691 122.012 121.300 0.035 0.000 2.600 160 W HA 0.566 5.227 4.660 0.001 0.000 0.325 160 W C -0.027 176.528 176.519 0.060 0.000 1.034 160 W CA -0.270 57.111 57.345 0.060 0.000 1.226 160 W CB 0.776 30.284 29.460 0.080 0.000 1.379 160 W HN 0.991 nan 8.180 nan 0.000 0.466 161 N N 2.783 121.636 118.700 0.255 0.000 2.738 161 N HA -0.256 4.484 4.740 0.001 0.000 0.249 161 N C 0.235 175.799 175.510 0.091 0.000 1.047 161 N CA 0.749 53.894 53.050 0.158 0.000 0.707 161 N CB -0.867 37.728 38.487 0.180 0.000 0.937 161 N HN 0.542 nan 8.380 nan 0.000 0.545 162 S N -2.127 113.603 115.700 0.049 0.000 3.402 162 S HA -0.245 4.226 4.470 0.001 0.000 0.329 162 S C 1.411 176.035 174.600 0.039 0.000 1.194 162 S CA 1.882 60.096 58.200 0.023 0.000 0.951 162 S CB -1.363 61.845 63.200 0.013 0.000 0.975 162 S HN 1.269 nan 8.310 nan 0.000 0.574 163 G N -0.785 108.059 108.800 0.072 0.000 2.218 163 G HA2 -0.076 3.885 3.960 0.001 0.000 0.216 163 G HA3 -0.076 3.885 3.960 0.001 0.000 0.216 163 G C 0.799 175.748 174.900 0.081 0.000 0.994 163 G CA 0.810 45.955 45.100 0.074 0.000 0.637 163 G HN 1.563 nan 8.290 nan 0.000 0.505 164 A N -0.423 122.447 122.820 0.083 0.000 2.066 164 A HA 0.518 4.838 4.320 0.001 0.000 0.218 164 A C 1.219 178.856 177.584 0.089 0.000 1.157 164 A CA 1.248 53.328 52.037 0.071 0.000 0.670 164 A CB 0.044 19.078 19.000 0.057 0.000 0.804 164 A HN 0.918 nan 8.150 nan 0.000 0.453 165 L N 1.125 122.430 121.223 0.138 0.000 2.276 165 L HA 0.330 4.670 4.340 0.001 0.000 0.286 165 L C 0.907 177.856 176.870 0.133 0.000 1.024 165 L CA 0.458 55.384 54.840 0.143 0.000 0.826 165 L CB 1.564 43.754 42.059 0.219 0.000 1.211 165 L HN 0.447 nan 8.230 nan 0.000 0.422 166 T N -2.370 112.229 114.554 0.074 0.000 2.992 166 T HA 0.113 4.463 4.350 0.001 0.000 0.255 166 T C 0.563 175.279 174.700 0.026 0.000 0.938 166 T CA -0.079 62.058 62.100 0.062 0.000 0.895 166 T CB 0.203 69.103 68.868 0.054 0.000 1.221 166 T HN 0.467 nan 8.240 nan 0.000 0.512 167 S N 1.128 116.835 115.700 0.011 0.000 2.548 167 S HA 0.553 5.024 4.470 0.001 0.000 0.277 167 S C 1.609 176.186 174.600 -0.038 0.000 1.315 167 S CA -0.014 58.185 58.200 -0.002 0.000 1.050 167 S CB 0.657 63.856 63.200 -0.002 0.000 0.918 167 S HN 1.282 nan 8.310 nan 0.000 0.497 168 G N 1.128 109.914 108.800 -0.023 0.000 2.234 168 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 168 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 168 G C 0.133 174.966 174.900 -0.111 0.000 0.987 168 G CA 0.012 45.056 45.100 -0.094 0.000 0.625 168 G HN 0.897 nan 8.290 nan 0.000 0.532 169 V N 1.740 121.634 119.914 -0.035 0.000 2.585 169 V HA 0.472 4.593 4.120 0.001 0.000 0.296 169 V C 0.266 176.513 176.094 0.256 0.000 1.035 169 V CA 0.149 62.437 62.300 -0.019 0.000 1.084 169 V CB 1.086 32.913 31.823 0.006 0.000 0.953 169 V HN 0.393 nan 8.190 nan 0.000 0.483 170 H N 1.664 120.648 119.070 -0.143 0.000 3.078 170 H HA 0.418 4.975 4.556 0.001 0.000 0.319 170 H C -0.176 174.976 175.328 -0.293 0.000 0.995 170 H CA -0.562 55.314 56.048 -0.287 0.000 1.417 170 H CB 1.522 31.027 29.762 -0.429 0.000 1.598 170 H HN 0.588 nan 8.280 nan 0.000 0.515 171 T N 5.000 119.473 114.554 -0.135 0.000 2.753 171 T HA 0.305 4.656 4.350 0.001 0.000 0.297 171 T C 0.158 174.798 174.700 -0.100 0.000 0.981 171 T CA -0.493 61.607 62.100 0.000 0.000 0.956 171 T CB -0.183 68.730 68.868 0.074 0.000 0.936 171 T HN 0.188 nan 8.240 nan 0.000 0.463 172 F N 4.497 124.515 119.950 0.113 0.000 2.410 172 F HA 0.360 4.887 4.527 0.001 0.000 0.334 172 F C -1.423 174.427 175.800 0.084 0.000 1.134 172 F CA -2.326 55.728 58.000 0.090 0.000 1.227 172 F CB 0.037 39.097 39.000 0.100 0.000 1.194 172 F HN 0.327 nan 8.300 nan 0.000 0.571 173 P HA 0.161 nan 4.420 nan 0.000 0.271 173 P C -0.679 176.742 177.300 0.202 0.000 1.216 173 P CA -0.357 62.849 63.100 0.177 0.000 0.776 173 P CB 0.486 32.269 31.700 0.137 0.000 0.881 174 A N 2.939 125.868 122.820 0.183 0.000 2.475 174 A HA 0.298 4.618 4.320 0.001 0.000 0.239 174 A C -0.052 177.658 177.584 0.210 0.000 1.087 174 A CA 0.049 52.216 52.037 0.216 0.000 0.779 174 A CB 0.036 19.161 19.000 0.208 0.000 1.036 174 A HN 0.417 nan 8.150 nan 0.000 0.506 175 V N 1.441 121.483 119.914 0.214 0.000 2.709 175 V HA 0.357 4.477 4.120 0.001 0.000 0.308 175 V C -0.756 175.423 176.094 0.142 0.000 1.062 175 V CA -0.621 61.776 62.300 0.161 0.000 0.901 175 V CB 1.706 33.582 31.823 0.089 0.000 1.003 175 V HN 0.852 nan 8.190 nan 0.000 0.425 176 L N 5.550 126.817 121.223 0.072 0.000 2.313 176 L HA 0.437 4.778 4.340 0.001 0.000 0.282 176 L C 0.277 177.074 176.870 -0.122 0.000 1.092 176 L CA 0.654 55.397 54.840 -0.162 0.000 0.831 176 L CB 0.935 42.880 42.059 -0.189 0.000 1.159 176 L HN 0.714 nan 8.230 nan 0.000 0.442 177 Q N 2.443 122.147 119.800 -0.161 0.000 2.249 177 Q HA 0.251 4.591 4.340 0.001 0.000 0.226 177 Q C 1.138 177.073 176.000 -0.109 0.000 0.983 177 Q CA -0.328 55.414 55.803 -0.101 0.000 0.930 177 Q CB 1.034 29.721 28.738 -0.085 0.000 1.193 177 Q HN 0.759 nan 8.270 nan 0.000 0.508 178 S N 0.259 115.914 115.700 -0.075 0.000 2.419 178 S HA -0.141 4.329 4.470 0.001 0.000 0.233 178 S C 1.709 176.260 174.600 -0.083 0.000 1.016 178 S CA 1.444 59.604 58.200 -0.068 0.000 0.974 178 S CB -0.147 63.025 63.200 -0.047 0.000 0.786 178 S HN 0.695 nan 8.310 nan 0.000 0.492 179 S N 0.299 115.945 115.700 -0.091 0.000 2.515 179 S HA 0.260 4.731 4.470 0.001 0.000 0.231 179 S C 1.611 176.124 174.600 -0.145 0.000 0.987 179 S CA 0.653 58.794 58.200 -0.098 0.000 0.936 179 S CB -0.306 62.845 63.200 -0.081 0.000 0.766 179 S HN 0.736 nan 8.310 nan 0.000 0.528 180 G N 0.144 108.835 108.800 -0.182 0.000 2.157 180 G HA2 -0.187 3.774 3.960 0.001 0.000 0.248 180 G HA3 -0.187 3.774 3.960 0.001 0.000 0.248 180 G C -0.257 174.446 174.900 -0.329 0.000 0.979 180 G CA 0.143 45.088 45.100 -0.258 0.000 0.650 180 G HN 0.413 nan 8.290 nan 0.000 0.529 181 L N -0.024 121.043 121.223 -0.259 0.000 2.344 181 L HA 0.781 5.121 4.340 0.001 0.000 0.272 181 L C 0.338 177.011 176.870 -0.328 0.000 1.035 181 L CA -1.793 52.920 54.840 -0.212 0.000 0.807 181 L CB 0.886 42.885 42.059 -0.101 0.000 1.237 181 L HN 0.140 nan 8.230 nan 0.000 0.442 182 Y N 0.173 120.275 120.300 -0.332 0.000 2.403 182 Y HA 0.629 5.179 4.550 0.001 0.000 0.323 182 Y C 0.542 176.082 175.900 -0.599 0.000 1.226 182 Y CA -0.116 57.667 58.100 -0.528 0.000 1.235 182 Y CB 1.895 39.850 38.460 -0.842 0.000 1.248 182 Y HN 0.545 nan 8.280 nan 0.000 0.489 183 S N 2.318 117.971 115.700 -0.079 0.000 2.550 183 S HA 0.851 5.322 4.470 0.001 0.000 0.270 183 S C -1.902 172.822 174.600 0.207 0.000 1.145 183 S CA -0.592 57.665 58.200 0.095 0.000 0.852 183 S CB 0.908 64.155 63.200 0.079 0.000 1.119 183 S HN 0.728 nan 8.310 nan 0.000 0.465 184 L N 0.435 121.820 121.223 0.270 0.000 2.775 184 L HA 0.929 5.269 4.340 0.001 0.000 0.263 184 L C -0.977 176.033 176.870 0.234 0.000 1.017 184 L CA -0.583 54.405 54.840 0.248 0.000 0.891 184 L CB 1.332 43.567 42.059 0.293 0.000 1.482 184 L HN 0.653 nan 8.230 nan 0.000 0.410 185 S N -0.326 115.528 115.700 0.256 0.000 2.566 185 S HA 0.878 5.349 4.470 0.001 0.000 0.298 185 S C -0.590 174.269 174.600 0.432 0.000 1.083 185 S CA -0.514 57.857 58.200 0.285 0.000 0.978 185 S CB 1.607 64.927 63.200 0.200 0.000 1.073 185 S HN 1.015 nan 8.310 nan 0.000 0.491 186 S N 1.062 117.001 115.700 0.398 0.000 2.659 186 S HA 0.657 5.128 4.470 0.001 0.000 0.312 186 S C -0.486 174.412 174.600 0.497 0.000 1.114 186 S CA -0.586 57.883 58.200 0.448 0.000 1.063 186 S CB 0.243 63.709 63.200 0.443 0.000 0.996 186 S HN 1.277 nan 8.310 nan 0.000 0.478 187 V N 2.805 122.924 119.914 0.342 0.000 3.019 187 V HA 1.005 5.125 4.120 0.001 0.000 0.317 187 V C -0.924 175.060 176.094 -0.183 0.000 1.094 187 V CA -0.698 61.676 62.300 0.124 0.000 1.000 187 V CB 1.711 33.635 31.823 0.169 0.000 1.060 187 V HN 0.643 nan 8.190 nan 0.000 0.443 188 V N 0.646 120.313 119.914 -0.412 0.000 2.777 188 V HA 0.583 4.704 4.120 0.001 0.000 0.306 188 V C -0.181 175.653 176.094 -0.432 0.000 1.112 188 V CA -0.211 61.760 62.300 -0.548 0.000 0.917 188 V CB 1.818 33.058 31.823 -0.972 0.000 1.018 188 V HN 1.107 nan 8.190 nan 0.000 0.426 189 T N 1.809 116.161 114.554 -0.337 0.000 2.743 189 T HA 0.743 5.094 4.350 0.001 0.000 0.292 189 T C -0.128 174.430 174.700 -0.235 0.000 0.972 189 T CA -0.615 61.329 62.100 -0.260 0.000 0.967 189 T CB 1.330 70.074 68.868 -0.206 0.000 0.926 189 T HN 1.092 nan 8.240 nan 0.000 0.459 190 V N -0.201 119.569 119.914 -0.240 0.000 3.113 190 V HA 0.882 5.003 4.120 0.001 0.000 0.316 190 V C -2.937 173.106 176.094 -0.085 0.000 1.125 190 V CA -3.354 58.844 62.300 -0.170 0.000 1.026 190 V CB 1.874 33.532 31.823 -0.276 0.000 1.080 190 V HN 0.602 nan 8.190 nan 0.000 0.444 191 P HA 0.296 nan 4.420 nan 0.000 0.282 191 P C 0.604 177.910 177.300 0.010 0.000 1.262 191 P CA 0.017 63.115 63.100 -0.004 0.000 0.773 191 P CB 1.508 33.216 31.700 0.014 0.000 0.879 192 S N 2.251 117.949 115.700 -0.004 0.000 2.407 192 S HA -0.207 4.263 4.470 0.001 0.000 0.235 192 S C 1.927 176.542 174.600 0.026 0.000 1.036 192 S CA 1.952 60.155 58.200 0.005 0.000 1.013 192 S CB -1.000 62.199 63.200 -0.003 0.000 0.820 192 S HN 0.734 nan 8.310 nan 0.000 0.476 193 S N 2.188 117.902 115.700 0.024 0.000 2.442 193 S HA -0.106 4.364 4.470 0.001 0.000 0.236 193 S C 1.823 176.448 174.600 0.042 0.000 1.007 193 S CA 1.247 59.463 58.200 0.027 0.000 0.965 193 S CB -0.588 62.624 63.200 0.019 0.000 0.773 193 S HN 0.660 nan 8.310 nan 0.000 0.504 194 S N 1.175 116.915 115.700 0.066 0.000 2.496 194 S HA 0.277 4.748 4.470 0.001 0.000 0.224 194 S C 0.695 175.369 174.600 0.124 0.000 0.996 194 S CA -0.374 57.882 58.200 0.093 0.000 0.927 194 S CB -0.831 62.460 63.200 0.150 0.000 0.774 194 S HN 0.535 nan 8.310 nan 0.000 0.524 195 L N 2.542 123.842 121.223 0.129 0.000 2.597 195 L HA 0.372 4.712 4.340 0.001 0.000 0.271 195 L C 1.564 178.486 176.870 0.085 0.000 1.157 195 L CA 0.677 55.599 54.840 0.136 0.000 0.928 195 L CB -0.288 41.825 42.059 0.090 0.000 1.216 195 L HN 0.574 nan 8.230 nan 0.000 0.481 196 G N 1.999 110.849 108.800 0.082 0.000 2.259 196 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 196 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 196 G C 0.718 175.630 174.900 0.020 0.000 1.001 196 G CA 0.328 45.456 45.100 0.046 0.000 0.627 196 G HN 0.580 nan 8.290 nan 0.000 0.501 197 T N -1.295 113.265 114.554 0.010 0.000 3.071 197 T HA 0.377 4.727 4.350 0.001 0.000 0.239 197 T C 0.914 175.575 174.700 -0.065 0.000 0.997 197 T CA 1.185 63.275 62.100 -0.017 0.000 1.134 197 T CB 0.187 69.050 68.868 -0.008 0.000 0.928 197 T HN 0.431 nan 8.240 nan 0.000 0.453 198 Q N 3.158 122.894 119.800 -0.107 0.000 2.322 198 Q HA 0.411 4.752 4.340 0.001 0.000 0.256 198 Q C -0.200 175.489 176.000 -0.519 0.000 0.960 198 Q CA -0.247 55.376 55.803 -0.299 0.000 0.934 198 Q CB 0.863 29.398 28.738 -0.338 0.000 1.200 198 Q HN 0.349 nan 8.270 nan 0.000 0.435 199 T N 3.473 117.790 114.554 -0.394 0.000 2.910 199 T HA 0.438 4.789 4.350 0.001 0.000 0.293 199 T C -1.057 173.382 174.700 -0.435 0.000 1.015 199 T CA -0.091 61.843 62.100 -0.278 0.000 1.094 199 T CB 0.281 69.091 68.868 -0.097 0.000 0.968 199 T HN 0.487 nan 8.240 nan 0.000 0.521 200 Y N 3.399 123.778 120.300 0.130 0.000 2.338 200 Y HA 0.614 5.165 4.550 0.001 0.000 0.333 200 Y C 0.066 176.127 175.900 0.268 0.000 0.968 200 Y CA -1.100 57.142 58.100 0.237 0.000 1.123 200 Y CB 1.472 40.082 38.460 0.250 0.000 1.165 200 Y HN 0.553 nan 8.280 nan 0.000 0.452 201 I N 3.822 124.616 120.570 0.374 0.000 2.498 201 I HA 0.400 4.570 4.170 0.001 0.000 0.290 201 I C -0.585 175.454 176.117 -0.130 0.000 1.032 201 I CA -0.961 60.410 61.300 0.118 0.000 1.073 201 I CB 1.448 39.474 38.000 0.044 0.000 1.251 201 I HN 0.687 nan 8.210 nan 0.000 0.426 202 c N 3.793 122.091 118.600 -0.504 0.000 2.369 202 c HA 0.531 5.101 4.570 0.001 0.000 0.358 202 c C -0.186 173.613 174.090 -0.486 0.000 1.274 202 c CA -0.795 54.943 56.329 -0.986 0.000 1.935 202 c CB 0.115 41.841 42.510 -1.308 0.000 2.431 202 c HN 0.673 nan 8.230 nan 0.000 0.545 203 N N 2.858 121.305 118.700 -0.421 0.000 2.501 203 N HA 0.438 5.179 4.740 0.001 0.000 0.245 203 N C -0.995 174.380 175.510 -0.225 0.000 0.974 203 N CA -0.175 52.732 53.050 -0.237 0.000 0.941 203 N CB 1.865 40.261 38.487 -0.151 0.000 1.122 203 N HN 0.656 nan 8.380 nan 0.000 0.507 204 V N 2.296 122.094 119.914 -0.194 0.000 2.417 204 V HA 0.374 4.494 4.120 0.001 0.000 0.291 204 V C -0.027 175.991 176.094 -0.127 0.000 1.024 204 V CA -0.845 61.352 62.300 -0.171 0.000 0.861 204 V CB 1.518 33.232 31.823 -0.183 0.000 0.985 204 V HN 0.585 nan 8.190 nan 0.000 0.436 205 N N 1.824 120.456 118.700 -0.113 0.000 2.296 205 N HA 0.351 5.091 4.740 0.001 0.000 0.294 205 N C -1.083 174.394 175.510 -0.055 0.000 1.033 205 N CA -0.551 52.452 53.050 -0.078 0.000 0.839 205 N CB 1.500 39.942 38.487 -0.074 0.000 1.395 205 N HN 0.832 nan 8.380 nan 0.000 0.479 206 H N 3.692 122.672 119.070 -0.149 0.000 2.792 206 H HA 0.192 4.748 4.556 0.001 0.000 0.298 206 H C 0.334 175.606 175.328 -0.093 0.000 1.042 206 H CA -0.342 55.612 56.048 -0.156 0.000 1.300 206 H CB 1.100 30.765 29.762 -0.160 0.000 1.431 206 H HN 0.645 nan 8.280 nan 0.000 0.496 207 K N 4.366 124.581 120.400 -0.309 0.000 2.057 207 K HA -0.032 4.289 4.320 0.001 0.000 0.206 207 K C -1.108 175.298 176.600 -0.323 0.000 1.050 207 K CA 0.804 56.941 56.287 -0.250 0.000 0.935 207 K CB -0.496 31.895 32.500 -0.181 0.000 0.715 207 K HN 0.425 nan 8.250 nan 0.000 0.439 208 P HA -0.150 nan 4.420 nan 0.000 0.216 208 P C 1.217 178.394 177.300 -0.206 0.000 1.153 208 P CA 1.871 64.748 63.100 -0.373 0.000 0.858 208 P CB -0.034 31.404 31.700 -0.437 0.000 0.789 209 S N -3.196 112.385 115.700 -0.199 0.000 2.548 209 S HA 0.065 4.535 4.470 0.001 0.000 0.215 209 S C 0.887 175.508 174.600 0.034 0.000 0.976 209 S CA -0.127 58.128 58.200 0.091 0.000 0.908 209 S CB -0.968 62.456 63.200 0.373 0.000 0.781 209 S HN 0.021 nan 8.310 nan 0.000 0.519 210 N N 1.400 120.075 118.700 -0.042 0.000 2.758 210 N HA -0.116 4.625 4.740 0.001 0.000 0.248 210 N C -1.214 174.294 175.510 -0.002 0.000 1.076 210 N CA 1.087 54.118 53.050 -0.032 0.000 0.696 210 N CB -1.558 36.916 38.487 -0.020 0.000 0.979 210 N HN 0.527 nan 8.380 nan 0.000 0.550 211 T N 1.165 115.731 114.554 0.020 0.000 2.824 211 T HA 0.478 4.828 4.350 0.001 0.000 0.280 211 T C 0.264 174.957 174.700 -0.011 0.000 0.995 211 T CA -0.267 61.846 62.100 0.022 0.000 1.009 211 T CB 2.185 71.089 68.868 0.059 0.000 0.955 211 T HN 0.096 nan 8.240 nan 0.000 0.452 212 K N 2.150 122.532 120.400 -0.030 0.000 2.578 212 K HA 0.616 4.937 4.320 0.001 0.000 0.250 212 K C -1.568 174.997 176.600 -0.058 0.000 0.955 212 K CA -0.607 55.651 56.287 -0.049 0.000 0.825 212 K CB 1.751 34.225 32.500 -0.043 0.000 1.151 212 K HN 0.417 nan 8.250 nan 0.000 0.432 213 V N 2.589 122.455 119.914 -0.080 0.000 2.709 213 V HA 0.567 4.688 4.120 0.001 0.000 0.308 213 V C -1.708 174.321 176.094 -0.109 0.000 1.062 213 V CA -0.497 61.749 62.300 -0.089 0.000 0.901 213 V CB 1.944 33.706 31.823 -0.102 0.000 1.003 213 V HN 0.718 nan 8.190 nan 0.000 0.425 214 D N 5.561 125.906 120.400 -0.091 0.000 2.344 214 D HA 0.416 5.056 4.640 0.001 0.000 0.239 214 D C -0.809 175.439 176.300 -0.086 0.000 1.064 214 D CA -0.354 53.586 54.000 -0.100 0.000 0.829 214 D CB 2.082 42.840 40.800 -0.068 0.000 1.129 214 D HN 0.456 nan 8.370 nan 0.000 0.506 215 K N 2.188 122.521 120.400 -0.111 0.000 2.358 215 K HA 0.187 4.508 4.320 0.001 0.000 0.260 215 K C -0.340 176.250 176.600 -0.016 0.000 0.956 215 K CA -0.643 55.605 56.287 -0.066 0.000 0.834 215 K CB 2.293 34.743 32.500 -0.083 0.000 1.102 215 K HN 0.223 nan 8.250 nan 0.000 0.431 216 K N 3.358 123.777 120.400 0.032 0.000 2.276 216 K HA 0.241 4.561 4.320 0.001 0.000 0.283 216 K C -0.358 176.319 176.600 0.127 0.000 1.044 216 K CA -0.258 56.082 56.287 0.088 0.000 0.944 216 K CB 0.863 33.403 32.500 0.067 0.000 1.012 216 K HN 0.291 nan 8.250 nan 0.000 0.472 217 V N 0.000 120.039 119.914 0.209 0.000 2.409 217 V HA 0.000 4.121 4.120 0.001 0.000 0.244 217 V CA 0.000 62.431 62.300 0.218 0.000 1.235 217 V CB 0.000 32.007 31.823 0.306 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556