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 1mru_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTPSHLSDR YELGEILGFG GMSEVHLARD LRLHRDVAVK VLRADLARDP DATA SEQUENCE SFYLRFRREA QNAAALNHPA IVAVYDTGEA ETPAGPLPYI VMEYVDGVTL DATA SEQUENCE RDIVHTEGPM TPKRAIEVIA DACQALNFSH QNGIIHRDVK PANIMISATN DATA SEQUENCE AVKVMDFGIA RAIXXXXXXX XXXXXXXXTA QYLSPEQARG DSVDARSDVY DATA SEQUENCE SLGCVLYEVL TGEPPFTGDS PVSVAYQHVR EDPIPPSARH EGLSADLDAV DATA SEQUENCE VLKALAKNPE NRYQTAAEMR ADLVRVHNGE PPEAPK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 T N 0.671 115.206 114.554 -0.032 0.000 3.118 2 T HA 0.068 4.417 4.350 -0.001 0.000 0.260 2 T C 0.796 175.470 174.700 -0.043 0.000 1.139 2 T CA 1.154 63.233 62.100 -0.036 0.000 1.085 2 T CB -0.901 67.947 68.868 -0.034 0.000 0.934 2 T HN 0.477 nan 8.240 nan 0.000 0.518 3 T N 1.171 115.695 114.554 -0.051 0.000 2.794 3 T HA 0.520 4.869 4.350 -0.001 0.000 0.296 3 T C -2.454 172.179 174.700 -0.111 0.000 0.949 3 T CA -1.734 60.316 62.100 -0.083 0.000 1.101 3 T CB 0.786 69.582 68.868 -0.120 0.000 0.905 3 T HN 0.030 nan 8.240 nan 0.000 0.516 4 P HA 0.077 nan 4.420 nan 0.000 0.273 4 P C 0.687 177.884 177.300 -0.171 0.000 1.248 4 P CA -0.299 62.736 63.100 -0.109 0.000 0.817 4 P CB 0.296 31.951 31.700 -0.075 0.000 0.995 5 S N -2.507 113.066 115.700 -0.211 0.000 2.497 5 S HA 0.061 4.531 4.470 -0.001 0.000 0.218 5 S C 0.038 174.280 174.600 -0.596 0.000 1.023 5 S CA 0.382 58.348 58.200 -0.389 0.000 0.913 5 S CB -0.156 62.780 63.200 -0.440 0.000 0.800 5 S HN 0.435 nan 8.310 nan 0.000 0.505 6 H N 1.022 120.054 119.070 -0.063 0.000 3.036 6 H HA 0.333 4.889 4.556 -0.001 0.000 0.295 6 H C -0.934 174.354 175.328 -0.066 0.000 1.124 6 H CA -0.428 55.585 56.048 -0.057 0.000 1.507 6 H CB 0.326 30.061 29.762 -0.046 0.000 1.591 6 H HN 0.128 nan 8.280 nan 0.000 0.510 7 L N 2.020 123.239 121.223 -0.007 0.000 2.418 7 L HA 0.023 4.362 4.340 -0.001 0.000 0.274 7 L C 0.895 177.776 176.870 0.019 0.000 1.135 7 L CA -0.003 54.771 54.840 -0.111 0.000 0.870 7 L CB 0.585 42.349 42.059 -0.493 0.000 1.154 7 L HN 0.700 nan 8.230 nan 0.000 0.462 8 S N 1.450 117.198 115.700 0.080 0.000 3.402 8 S HA -0.221 4.249 4.470 -0.001 0.000 0.329 8 S C 0.657 175.285 174.600 0.047 0.000 1.194 8 S CA 0.941 59.212 58.200 0.119 0.000 0.951 8 S CB -1.041 62.303 63.200 0.240 0.000 0.975 8 S HN 0.987 nan 8.310 nan 0.000 0.574 9 D N -1.493 118.932 120.400 0.042 0.000 3.070 9 D HA -0.236 4.403 4.640 -0.001 0.000 0.220 9 D C 0.959 177.198 176.300 -0.102 0.000 1.176 9 D CA 1.724 55.718 54.000 -0.010 0.000 0.924 9 D CB -0.537 40.237 40.800 -0.044 0.000 1.124 9 D HN 0.789 nan 8.370 nan 0.000 0.411 10 R N -0.919 119.512 120.500 -0.114 0.000 2.164 10 R HA 0.026 4.365 4.340 -0.001 0.000 0.198 10 R C 0.121 176.202 176.300 -0.365 0.000 1.028 10 R CA 0.211 56.131 56.100 -0.300 0.000 1.083 10 R CB 0.507 30.527 30.300 -0.467 0.000 1.026 10 R HN 0.018 nan 8.270 nan 0.000 0.514 11 Y N 1.570 121.878 120.300 0.012 0.000 2.335 11 Y HA 0.282 4.832 4.550 -0.001 0.000 0.339 11 Y C -0.603 175.318 175.900 0.035 0.000 0.987 11 Y CA -0.795 57.305 58.100 0.001 0.000 1.140 11 Y CB 1.436 39.843 38.460 -0.087 0.000 1.173 11 Y HN 0.044 nan 8.280 nan 0.000 0.486 12 E N 4.767 125.086 120.200 0.197 0.000 2.055 12 E HA 0.353 4.703 4.350 -0.001 0.000 0.274 12 E C -1.125 175.477 176.600 0.003 0.000 0.949 12 E CA -0.441 56.024 56.400 0.109 0.000 0.775 12 E CB 0.510 30.316 29.700 0.176 0.000 1.097 12 E HN 0.657 nan 8.360 nan 0.000 0.404 13 L N 3.774 124.942 121.223 -0.091 0.000 2.426 13 L HA 0.369 4.708 4.340 -0.001 0.000 0.271 13 L C 0.949 177.800 176.870 -0.030 0.000 1.169 13 L CA -0.061 54.730 54.840 -0.081 0.000 0.836 13 L CB 0.813 42.729 42.059 -0.239 0.000 1.112 13 L HN 0.712 nan 8.230 nan 0.000 0.465 14 G N 1.572 110.399 108.800 0.045 0.000 3.356 14 G HA2 0.274 4.234 3.960 -0.001 0.000 0.178 14 G HA3 0.274 4.234 3.960 -0.001 0.000 0.178 14 G C -0.678 174.279 174.900 0.094 0.000 1.130 14 G CA -0.408 44.717 45.100 0.041 0.000 0.800 14 G HN 0.683 nan 8.290 nan 0.000 0.669 15 E N -0.379 119.853 120.200 0.054 0.000 2.415 15 E HA 0.198 4.547 4.350 -0.001 0.000 0.262 15 E C -0.456 176.164 176.600 0.033 0.000 1.038 15 E CA -0.402 56.024 56.400 0.043 0.000 0.921 15 E CB 1.557 31.273 29.700 0.026 0.000 0.950 15 E HN 0.355 nan 8.360 nan 0.000 0.438 16 I N 4.059 124.598 120.570 -0.051 0.000 2.371 16 I HA -0.018 4.152 4.170 -0.001 0.000 0.290 16 I C 0.598 176.678 176.117 -0.062 0.000 1.028 16 I CA -0.454 60.718 61.300 -0.213 0.000 1.345 16 I CB 0.522 38.337 38.000 -0.308 0.000 1.407 16 I HN 0.733 nan 8.210 nan 0.000 0.501 17 L N 7.550 128.759 121.223 -0.025 0.000 2.095 17 L HA 0.308 4.647 4.340 -0.001 0.000 0.204 17 L C 1.107 177.997 176.870 0.034 0.000 1.080 17 L CA 0.751 55.617 54.840 0.044 0.000 0.759 17 L CB -0.575 41.542 42.059 0.097 0.000 0.914 17 L HN 0.786 nan 8.230 nan 0.000 0.439 18 G N -0.922 107.901 108.800 0.038 0.000 2.495 18 G HA2 0.465 4.424 3.960 -0.001 0.000 0.294 18 G HA3 0.465 4.424 3.960 -0.001 0.000 0.294 18 G C -2.027 172.976 174.900 0.171 0.000 1.397 18 G CA -0.438 44.706 45.100 0.073 0.000 0.790 18 G HN -0.007 nan 8.290 nan 0.000 0.486 19 F N -0.900 119.027 119.950 -0.038 0.000 2.630 19 F HA 0.765 5.291 4.527 -0.001 0.000 0.325 19 F C 0.245 176.041 175.800 -0.007 0.000 1.184 19 F CA -0.572 57.412 58.000 -0.026 0.000 1.011 19 F CB 1.110 40.086 39.000 -0.040 0.000 1.268 19 F HN 0.873 nan 8.300 nan 0.000 0.480 20 G N 1.000 109.809 108.800 0.014 0.000 2.510 20 G HA2 0.428 4.387 3.960 -0.001 0.000 0.280 20 G HA3 0.428 4.387 3.960 -0.001 0.000 0.280 20 G C 0.641 175.565 174.900 0.040 0.000 1.386 20 G CA -0.613 44.462 45.100 -0.041 0.000 1.047 20 G HN 1.186 nan 8.290 nan 0.000 0.527 21 G N -1.331 107.488 108.800 0.030 0.000 3.026 21 G HA2 0.213 4.173 3.960 -0.001 0.000 0.208 21 G HA3 0.213 4.173 3.960 -0.001 0.000 0.208 21 G C 0.889 175.816 174.900 0.046 0.000 1.169 21 G CA 0.746 45.877 45.100 0.052 0.000 0.788 21 G HN 0.404 nan 8.290 nan 0.000 0.533 22 M N -0.443 119.187 119.600 0.050 0.000 2.504 22 M HA 0.253 4.732 4.480 -0.001 0.000 0.222 22 M C 0.899 177.190 176.300 -0.016 0.000 1.566 22 M CA 0.455 55.763 55.300 0.015 0.000 1.099 22 M CB 0.883 33.526 32.600 0.071 0.000 1.428 22 M HN 0.176 nan 8.290 nan 0.000 0.556 23 S N -0.325 115.399 115.700 0.040 0.000 2.841 23 S HA 0.713 5.183 4.470 -0.001 0.000 0.318 23 S C -1.071 173.607 174.600 0.129 0.000 1.127 23 S CA -0.804 57.423 58.200 0.046 0.000 0.883 23 S CB 1.854 65.097 63.200 0.072 0.000 1.271 23 S HN 0.264 nan 8.310 nan 0.000 0.567 24 E N -0.199 120.090 120.200 0.147 0.000 2.272 24 E HA 0.644 4.994 4.350 -0.001 0.000 0.269 24 E C -1.655 175.051 176.600 0.177 0.000 0.877 24 E CA -0.740 55.761 56.400 0.168 0.000 0.755 24 E CB 2.169 31.957 29.700 0.147 0.000 1.192 24 E HN 0.490 nan 8.360 nan 0.000 0.422 25 V N 3.604 123.574 119.914 0.094 0.000 2.384 25 V HA 0.368 4.487 4.120 -0.001 0.000 0.287 25 V C -0.270 175.832 176.094 0.013 0.000 1.020 25 V CA -0.727 61.646 62.300 0.121 0.000 0.850 25 V CB 0.901 32.788 31.823 0.106 0.000 0.987 25 V HN 0.665 nan 8.190 nan 0.000 0.436 26 H N 3.419 122.541 119.070 0.087 0.000 2.676 26 H HA 0.560 5.115 4.556 -0.001 0.000 0.352 26 H C -0.909 174.464 175.328 0.075 0.000 1.193 26 H CA -0.860 55.228 56.048 0.066 0.000 1.243 26 H CB 2.875 32.654 29.762 0.029 0.000 1.751 26 H HN 0.473 nan 8.280 nan 0.000 0.567 27 L N 1.570 122.899 121.223 0.177 0.000 2.262 27 L HA 0.548 4.887 4.340 -0.001 0.000 0.288 27 L C -0.520 176.376 176.870 0.044 0.000 1.035 27 L CA -0.108 54.768 54.840 0.060 0.000 0.820 27 L CB 0.120 42.162 42.059 -0.028 0.000 1.204 27 L HN 0.703 nan 8.230 nan 0.000 0.424 28 A N 5.594 128.438 122.820 0.040 0.000 2.414 28 A HA 0.868 5.187 4.320 -0.001 0.000 0.278 28 A C -0.832 176.790 177.584 0.063 0.000 1.228 28 A CA -0.826 51.243 52.037 0.053 0.000 0.857 28 A CB 1.203 20.247 19.000 0.073 0.000 1.389 28 A HN 0.683 nan 8.150 nan 0.000 0.452 29 R N 0.337 120.902 120.500 0.109 0.000 2.621 29 R HA 0.287 4.626 4.340 -0.001 0.000 0.292 29 R C -1.773 174.628 176.300 0.168 0.000 0.969 29 R CA -0.579 55.587 56.100 0.110 0.000 0.887 29 R CB 1.493 31.820 30.300 0.044 0.000 1.180 29 R HN 0.790 nan 8.270 nan 0.000 0.450 30 D N 5.236 125.743 120.400 0.179 0.000 2.374 30 D HA 0.054 4.694 4.640 -0.001 0.000 0.240 30 D C 1.187 177.518 176.300 0.053 0.000 1.229 30 D CA 0.012 54.074 54.000 0.103 0.000 0.895 30 D CB 0.861 41.758 40.800 0.162 0.000 1.046 30 D HN 0.568 nan 8.370 nan 0.000 0.498 31 L N 3.107 124.312 121.223 -0.030 0.000 2.456 31 L HA -0.079 4.260 4.340 -0.001 0.000 0.224 31 L C 2.297 179.242 176.870 0.125 0.000 1.148 31 L CA 0.626 55.475 54.840 0.014 0.000 0.825 31 L CB 0.038 42.053 42.059 -0.074 0.000 0.937 31 L HN 0.267 nan 8.230 nan 0.000 0.450 32 R N -0.353 120.162 120.500 0.024 0.000 2.062 32 R HA 0.092 4.431 4.340 -0.001 0.000 0.218 32 R C 1.984 178.225 176.300 -0.099 0.000 1.161 32 R CA 0.576 56.659 56.100 -0.027 0.000 0.994 32 R CB -0.019 30.223 30.300 -0.096 0.000 0.888 32 R HN 0.208 nan 8.270 nan 0.000 0.442 33 L N 0.162 121.355 121.223 -0.050 0.000 2.554 33 L HA 0.077 4.416 4.340 -0.001 0.000 0.226 33 L C -0.247 176.621 176.870 -0.003 0.000 1.137 33 L CA 0.317 55.104 54.840 -0.089 0.000 0.863 33 L CB -0.395 41.636 42.059 -0.047 0.000 0.985 33 L HN 0.436 nan 8.230 nan 0.000 0.451 34 H N 0.440 119.498 119.070 -0.021 0.000 2.677 34 H HA -0.179 4.376 4.556 -0.002 0.000 0.321 34 H C 0.275 175.604 175.328 0.001 0.000 1.171 34 H CA 0.051 56.092 56.048 -0.012 0.000 1.139 34 H CB -1.184 28.568 29.762 -0.016 0.000 1.515 34 H HN 0.535 nan 8.280 nan 0.000 0.423 35 R N -0.152 120.425 120.500 0.128 0.000 2.771 35 R HA 0.465 4.804 4.340 -0.001 0.000 0.274 35 R C -1.377 174.974 176.300 0.085 0.000 0.987 35 R CA -1.122 55.033 56.100 0.091 0.000 0.908 35 R CB 1.895 32.241 30.300 0.078 0.000 1.213 35 R HN -0.091 nan 8.270 nan 0.000 0.468 36 D N 1.894 122.318 120.400 0.041 0.000 2.304 36 D HA 0.334 4.973 4.640 -0.001 0.000 0.250 36 D C -0.022 176.301 176.300 0.038 0.000 1.107 36 D CA -0.056 53.922 54.000 -0.036 0.000 0.885 36 D CB 2.002 42.674 40.800 -0.213 0.000 1.192 36 D HN 0.443 nan 8.370 nan 0.000 0.436 37 V N -1.728 118.221 119.914 0.058 0.000 3.130 37 V HA 0.872 4.991 4.120 -0.001 0.000 0.310 37 V C -0.767 175.429 176.094 0.171 0.000 1.158 37 V CA -1.230 61.186 62.300 0.193 0.000 1.029 37 V CB 1.631 33.611 31.823 0.262 0.000 1.057 37 V HN 0.535 nan 8.190 nan 0.000 0.436 38 A N 1.405 124.370 122.820 0.242 0.000 2.290 38 A HA 0.839 5.159 4.320 -0.001 0.000 0.310 38 A C -0.588 177.072 177.584 0.127 0.000 1.202 38 A CA -0.605 51.566 52.037 0.224 0.000 0.837 38 A CB 1.126 20.265 19.000 0.231 0.000 1.139 38 A HN 1.424 nan 8.150 nan 0.000 0.509 39 V N 3.620 123.611 119.914 0.129 0.000 2.409 39 V HA 0.293 4.413 4.120 -0.001 0.000 0.290 39 V C 0.082 176.286 176.094 0.184 0.000 1.017 39 V CA -0.676 61.684 62.300 0.100 0.000 0.841 39 V CB 1.491 33.310 31.823 -0.006 0.000 1.003 39 V HN 0.935 nan 8.190 nan 0.000 0.426 40 K N 4.231 124.757 120.400 0.210 0.000 2.258 40 K HA 0.611 4.930 4.320 -0.001 0.000 0.284 40 K C -1.069 175.736 176.600 0.342 0.000 1.051 40 K CA -0.307 56.139 56.287 0.265 0.000 0.923 40 K CB 1.331 33.990 32.500 0.266 0.000 1.046 40 K HN 0.485 nan 8.250 nan 0.000 0.474 41 V N 5.919 125.993 119.914 0.266 0.000 2.417 41 V HA 0.167 4.286 4.120 -0.001 0.000 0.291 41 V C -0.124 175.967 176.094 -0.006 0.000 1.024 41 V CA -1.111 61.304 62.300 0.192 0.000 0.861 41 V CB 1.222 33.127 31.823 0.136 0.000 0.985 41 V HN 0.739 nan 8.190 nan 0.000 0.436 42 L N 5.157 126.209 121.223 -0.285 0.000 2.559 42 L HA 0.115 4.454 4.340 -0.001 0.000 0.282 42 L C 1.102 177.827 176.870 -0.242 0.000 1.232 42 L CA 0.558 55.034 54.840 -0.607 0.000 0.885 42 L CB -0.164 41.411 42.059 -0.808 0.000 1.131 42 L HN 0.729 nan 8.230 nan 0.000 0.498 43 R N 5.006 125.387 120.500 -0.198 0.000 3.563 43 R HA -0.091 4.248 4.340 -0.001 0.000 0.297 43 R C 0.279 176.518 176.300 -0.101 0.000 0.645 43 R CA 0.469 56.501 56.100 -0.114 0.000 1.048 43 R CB -0.483 29.737 30.300 -0.133 0.000 0.914 43 R HN 0.908 nan 8.270 nan 0.000 0.358 44 A N 5.473 128.258 122.820 -0.058 0.000 2.291 44 A HA -0.183 4.136 4.320 -0.001 0.000 0.313 44 A C 0.680 178.228 177.584 -0.061 0.000 1.108 44 A CA 1.138 53.147 52.037 -0.047 0.000 1.273 44 A CB -0.513 18.469 19.000 -0.030 0.000 0.773 44 A HN 0.974 nan 8.150 nan 0.000 0.415 45 D N -0.099 120.260 120.400 -0.069 0.000 2.755 45 D HA -0.220 4.419 4.640 -0.001 0.000 0.228 45 D C 0.569 176.829 176.300 -0.067 0.000 1.172 45 D CA 1.428 55.388 54.000 -0.067 0.000 0.630 45 D CB -0.542 40.227 40.800 -0.052 0.000 1.040 45 D HN 0.773 nan 8.370 nan 0.000 0.418 46 L N -0.852 120.318 121.223 -0.089 0.000 2.349 46 L HA 0.211 4.550 4.340 -0.001 0.000 0.200 46 L C 1.980 178.769 176.870 -0.135 0.000 1.064 46 L CA 0.974 55.758 54.840 -0.094 0.000 0.821 46 L CB 0.016 42.018 42.059 -0.095 0.000 1.027 46 L HN 0.085 nan 8.230 nan 0.000 0.476 47 A N -0.651 122.049 122.820 -0.200 0.000 2.390 47 A HA 0.066 4.386 4.320 -0.001 0.000 0.232 47 A C 1.754 179.237 177.584 -0.168 0.000 1.233 47 A CA 0.054 51.882 52.037 -0.348 0.000 0.907 47 A CB -0.193 18.428 19.000 -0.631 0.000 0.967 47 A HN 0.390 nan 8.150 nan 0.000 0.512 48 R N 0.866 121.315 120.500 -0.085 0.000 2.438 48 R HA -0.142 4.197 4.340 -0.001 0.000 0.227 48 R C -0.087 176.301 176.300 0.147 0.000 1.153 48 R CA 2.101 58.194 56.100 -0.011 0.000 1.059 48 R CB -0.528 29.723 30.300 -0.081 0.000 0.831 48 R HN 0.465 nan 8.270 nan 0.000 0.487 49 D N -2.358 118.183 120.400 0.235 0.000 2.449 49 D HA 0.144 4.784 4.640 -0.001 0.000 0.255 49 D C -1.530 175.008 176.300 0.397 0.000 1.121 49 D CA -0.234 54.004 54.000 0.397 0.000 0.830 49 D CB -0.132 40.789 40.800 0.202 0.000 1.280 49 D HN 0.209 nan 8.370 nan 0.000 0.522 50 P HA -0.010 nan 4.420 nan 0.000 0.231 50 P C 0.869 178.224 177.300 0.092 0.000 1.257 50 P CA 0.859 64.113 63.100 0.258 0.000 0.656 50 P CB 0.115 32.050 31.700 0.391 0.000 0.993 51 S N -2.625 113.053 115.700 -0.037 0.000 2.561 51 S HA 0.274 4.743 4.470 -0.001 0.000 0.245 51 S C 0.937 175.386 174.600 -0.252 0.000 1.001 51 S CA -0.360 57.719 58.200 -0.202 0.000 1.002 51 S CB -1.178 61.881 63.200 -0.235 0.000 0.805 51 S HN -0.018 nan 8.310 nan 0.000 0.458 52 F N 1.423 121.374 119.950 0.001 0.000 2.164 52 F HA 0.126 4.653 4.527 -0.001 0.000 0.287 52 F C 2.216 178.104 175.800 0.146 0.000 1.086 52 F CA 0.519 58.559 58.000 0.066 0.000 1.249 52 F CB -0.791 38.250 39.000 0.068 0.000 1.059 52 F HN 0.436 nan 8.300 nan 0.000 0.490 53 Y N -0.182 120.290 120.300 0.285 0.000 2.639 53 Y HA -0.014 4.535 4.550 -0.001 0.000 0.297 53 Y C 1.683 177.728 175.900 0.241 0.000 1.151 53 Y CA 0.571 58.828 58.100 0.261 0.000 1.335 53 Y CB -1.002 37.558 38.460 0.166 0.000 0.994 53 Y HN 0.172 nan 8.280 nan 0.000 0.548 54 L N 1.015 122.158 121.223 -0.134 0.000 2.022 54 L HA -0.097 4.242 4.340 -0.001 0.000 0.204 54 L C 2.860 179.722 176.870 -0.014 0.000 1.076 54 L CA 1.499 56.218 54.840 -0.202 0.000 0.749 54 L CB -0.258 41.628 42.059 -0.288 0.000 0.903 54 L HN 0.265 nan 8.230 nan 0.000 0.439 55 R N -1.061 119.446 120.500 0.012 0.000 2.148 55 R HA -0.206 4.133 4.340 -0.001 0.000 0.227 55 R C 2.243 178.622 176.300 0.132 0.000 1.103 55 R CA 1.424 57.547 56.100 0.039 0.000 0.983 55 R CB -1.070 29.234 30.300 0.006 0.000 0.874 55 R HN 0.233 nan 8.270 nan 0.000 0.451 56 F N 2.764 122.753 119.950 0.066 0.000 2.095 56 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 56 F C 2.469 178.308 175.800 0.064 0.000 1.104 56 F CA 1.548 59.606 58.000 0.096 0.000 1.232 56 F CB -0.232 38.863 39.000 0.158 0.000 0.987 56 F HN -0.094 nan 8.300 nan 0.000 0.475 57 R N 0.944 121.473 120.500 0.048 0.000 2.120 57 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 57 R C 2.352 178.589 176.300 -0.105 0.000 1.123 57 R CA 1.601 57.653 56.100 -0.079 0.000 0.975 57 R CB -0.822 29.503 30.300 0.042 0.000 0.866 57 R HN 0.376 nan 8.270 nan 0.000 0.446 58 R N -0.043 120.425 120.500 -0.053 0.000 2.193 58 R HA -0.020 4.319 4.340 -0.001 0.000 0.213 58 R C 1.863 178.120 176.300 -0.073 0.000 1.055 58 R CA 1.099 57.165 56.100 -0.055 0.000 0.995 58 R CB -0.074 30.209 30.300 -0.030 0.000 0.893 58 R HN 0.373 nan 8.270 nan 0.000 0.459 59 E N 0.056 120.205 120.200 -0.086 0.000 2.047 59 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 59 E C 1.629 178.142 176.600 -0.145 0.000 0.987 59 E CA 1.135 57.491 56.400 -0.074 0.000 0.799 59 E CB -0.024 29.652 29.700 -0.039 0.000 0.752 59 E HN 0.408 nan 8.360 nan 0.000 0.449 60 A N 0.707 123.369 122.820 -0.263 0.000 1.969 60 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 60 A C 2.040 179.522 177.584 -0.171 0.000 1.169 60 A CA 1.345 53.235 52.037 -0.246 0.000 0.635 60 A CB -0.393 18.410 19.000 -0.329 0.000 0.810 60 A HN 0.292 nan 8.150 nan 0.000 0.445 61 Q N -0.360 119.352 119.800 -0.147 0.000 2.046 61 Q HA -0.148 4.191 4.340 -0.001 0.000 0.200 61 Q C 1.906 177.832 176.000 -0.124 0.000 0.975 61 Q CA 1.525 57.261 55.803 -0.112 0.000 0.836 61 Q CB -0.133 28.555 28.738 -0.085 0.000 0.896 61 Q HN 0.632 nan 8.270 nan 0.000 0.428 62 N N 0.452 119.071 118.700 -0.136 0.000 2.058 62 N HA -0.147 4.593 4.740 -0.001 0.000 0.191 62 N C 1.649 176.967 175.510 -0.320 0.000 1.037 62 N CA 1.444 54.383 53.050 -0.186 0.000 0.848 62 N CB -0.527 37.870 38.487 -0.149 0.000 1.021 62 N HN 0.243 nan 8.380 nan 0.000 0.422 63 A N 0.969 123.574 122.820 -0.359 0.000 1.948 63 A HA -0.074 4.246 4.320 -0.001 0.000 0.220 63 A C 2.232 179.658 177.584 -0.263 0.000 1.177 63 A CA 2.117 53.890 52.037 -0.440 0.000 0.636 63 A CB -0.830 18.036 19.000 -0.223 0.000 0.815 63 A HN 0.350 nan 8.150 nan 0.000 0.449 64 A N -0.811 121.907 122.820 -0.170 0.000 2.168 64 A HA 0.369 4.689 4.320 -0.001 0.000 0.215 64 A C 2.117 179.656 177.584 -0.075 0.000 1.152 64 A CA 1.347 53.325 52.037 -0.098 0.000 0.716 64 A CB -0.598 18.361 19.000 -0.069 0.000 0.794 64 A HN 1.029 nan 8.150 nan 0.000 0.465 65 A N -0.805 121.950 122.820 -0.108 0.000 2.238 65 A HA 0.461 4.781 4.320 -0.001 0.000 0.208 65 A C 0.667 178.238 177.584 -0.021 0.000 1.177 65 A CA 0.165 52.161 52.037 -0.068 0.000 0.804 65 A CB -0.231 18.714 19.000 -0.093 0.000 0.823 65 A HN 0.413 nan 8.150 nan 0.000 0.482 66 L N 0.039 121.242 121.223 -0.034 0.000 2.334 66 L HA 0.439 4.778 4.340 -0.001 0.000 0.276 66 L C -0.418 176.501 176.870 0.081 0.000 1.014 66 L CA -0.822 54.086 54.840 0.112 0.000 0.815 66 L CB 1.619 43.694 42.059 0.027 0.000 1.268 66 L HN 0.166 nan 8.230 nan 0.000 0.428 67 N N 1.827 120.599 118.700 0.120 0.000 2.690 67 N HA 0.246 4.986 4.740 -0.001 0.000 0.255 67 N C -1.633 173.741 175.510 -0.227 0.000 1.195 67 N CA -0.406 52.635 53.050 -0.016 0.000 0.790 67 N CB 0.571 39.079 38.487 0.036 0.000 1.216 67 N HN 0.700 nan 8.380 nan 0.000 0.528 68 H N 2.156 121.019 119.070 -0.344 0.000 2.865 68 H HA 0.444 5.000 4.556 -0.001 0.000 0.362 68 H C -1.888 173.304 175.328 -0.228 0.000 1.114 68 H CA -1.400 54.372 56.048 -0.461 0.000 1.208 68 H CB 2.302 31.653 29.762 -0.684 0.000 1.727 68 H HN 0.209 nan 8.280 nan 0.000 0.534 69 P HA -0.021 nan 4.420 nan 0.000 0.236 69 P C 0.267 177.537 177.300 -0.050 0.000 1.172 69 P CA 1.044 64.007 63.100 -0.229 0.000 0.759 69 P CB 0.314 31.849 31.700 -0.276 0.000 0.843 70 A N -0.802 122.137 122.820 0.197 0.000 2.431 70 A HA 0.339 4.659 4.320 -0.001 0.000 0.239 70 A C 0.815 178.481 177.584 0.137 0.000 1.230 70 A CA -0.136 52.024 52.037 0.205 0.000 0.928 70 A CB 0.050 19.210 19.000 0.267 0.000 1.006 70 A HN 0.103 nan 8.150 nan 0.000 0.520 71 I N 0.967 121.620 120.570 0.139 0.000 2.436 71 I HA 0.251 4.420 4.170 -0.001 0.000 0.289 71 I C -0.545 175.618 176.117 0.077 0.000 1.010 71 I CA -1.030 60.345 61.300 0.125 0.000 1.098 71 I CB 2.182 40.267 38.000 0.140 0.000 1.266 71 I HN -0.195 nan 8.210 nan 0.000 0.434 72 V N 5.562 125.524 119.914 0.081 0.000 2.617 72 V HA 0.102 4.221 4.120 -0.001 0.000 0.304 72 V C 0.862 176.937 176.094 -0.031 0.000 1.040 72 V CA 0.006 62.312 62.300 0.011 0.000 1.149 72 V CB 0.792 32.624 31.823 0.016 0.000 0.914 72 V HN 0.845 nan 8.190 nan 0.000 0.487 73 A N 5.459 128.203 122.820 -0.127 0.000 2.279 73 A HA 0.751 5.070 4.320 -0.001 0.000 0.303 73 A C -0.439 176.943 177.584 -0.336 0.000 1.108 73 A CA -0.521 51.407 52.037 -0.182 0.000 0.830 73 A CB 1.130 20.056 19.000 -0.123 0.000 1.106 73 A HN 0.636 nan 8.150 nan 0.000 0.493 74 V N 1.275 121.056 119.914 -0.222 0.000 2.472 74 V HA 0.290 4.409 4.120 -0.001 0.000 0.290 74 V C -0.142 175.914 176.094 -0.063 0.000 1.037 74 V CA -0.006 62.179 62.300 -0.190 0.000 0.908 74 V CB 0.986 32.744 31.823 -0.108 0.000 0.985 74 V HN 0.931 nan 8.190 nan 0.000 0.454 75 Y N 1.117 121.424 120.300 0.013 0.000 2.607 75 Y HA 0.384 4.934 4.550 -0.000 0.000 0.276 75 Y C 0.750 176.673 175.900 0.039 0.000 1.117 75 Y CA -0.375 57.746 58.100 0.034 0.000 1.273 75 Y CB 0.405 38.904 38.460 0.065 0.000 1.282 75 Y HN 0.707 nan 8.280 nan 0.000 0.514 76 D N -1.954 118.558 120.400 0.187 0.000 2.665 76 D HA 0.518 5.157 4.640 -0.001 0.000 0.287 76 D C -1.352 174.953 176.300 0.008 0.000 1.266 76 D CA -0.282 53.792 54.000 0.123 0.000 0.830 76 D CB 1.958 42.900 40.800 0.237 0.000 1.356 76 D HN -0.119 nan 8.370 nan 0.000 0.437 77 T N -0.354 114.167 114.554 -0.055 0.000 2.942 77 T HA 0.770 5.120 4.350 -0.001 0.000 0.327 77 T C -0.419 174.032 174.700 -0.414 0.000 1.360 77 T CA -0.402 61.535 62.100 -0.273 0.000 1.055 77 T CB 1.661 70.393 68.868 -0.227 0.000 1.261 77 T HN 0.566 nan 8.240 nan 0.000 0.485 78 G N 0.604 108.789 108.800 -1.026 0.000 2.815 78 G HA2 0.732 4.691 3.960 -0.001 0.000 0.305 78 G HA3 0.732 4.691 3.960 -0.001 0.000 0.305 78 G C -1.962 172.601 174.900 -0.562 0.000 1.277 78 G CA -0.799 43.840 45.100 -0.768 0.000 0.795 78 G HN 0.564 nan 8.290 nan 0.000 0.528 79 E N -0.007 120.154 120.200 -0.065 0.000 2.649 79 E HA 0.456 4.805 4.350 -0.001 0.000 0.310 79 E C -0.149 176.579 176.600 0.213 0.000 1.036 79 E CA -0.569 55.879 56.400 0.081 0.000 0.772 79 E CB 1.524 31.229 29.700 0.007 0.000 1.513 79 E HN 0.774 nan 8.360 nan 0.000 0.384 80 A N 2.231 125.263 122.820 0.353 0.000 2.448 80 A HA 0.256 4.575 4.320 -0.001 0.000 0.239 80 A C 0.124 177.767 177.584 0.099 0.000 1.080 80 A CA 0.066 52.230 52.037 0.213 0.000 0.779 80 A CB 0.333 19.412 19.000 0.132 0.000 1.026 80 A HN 0.365 nan 8.150 nan 0.000 0.499 81 E N 0.108 120.347 120.200 0.065 0.000 2.179 81 E HA 0.622 4.971 4.350 -0.001 0.000 0.275 81 E C 0.061 176.671 176.600 0.016 0.000 0.945 81 E CA -0.038 56.382 56.400 0.033 0.000 0.792 81 E CB 1.772 31.491 29.700 0.031 0.000 1.125 81 E HN 0.794 nan 8.360 nan 0.000 0.397 82 T N -1.110 113.446 114.554 0.004 0.000 2.787 82 T HA 0.452 4.802 4.350 -0.001 0.000 0.297 82 T C -2.116 172.580 174.700 -0.007 0.000 1.221 82 T CA -1.699 60.398 62.100 -0.005 0.000 1.006 82 T CB 1.084 69.944 68.868 -0.013 0.000 1.328 82 T HN 0.032 nan 8.240 nan 0.000 0.509 83 P HA 0.098 nan 4.420 nan 0.000 0.220 83 P C 1.623 178.917 177.300 -0.010 0.000 1.148 83 P CA 1.198 64.294 63.100 -0.008 0.000 0.803 83 P CB -0.274 31.421 31.700 -0.008 0.000 0.782 84 A N -1.101 121.710 122.820 -0.015 0.000 1.933 84 A HA 0.306 4.625 4.320 -0.001 0.000 0.218 84 A C 1.411 178.982 177.584 -0.022 0.000 1.175 84 A CA 1.876 53.901 52.037 -0.019 0.000 0.628 84 A CB -1.006 17.979 19.000 -0.025 0.000 0.814 84 A HN 0.357 nan 8.150 nan 0.000 0.444 85 G N -2.685 106.101 108.800 -0.023 0.000 2.288 85 G HA2 0.262 4.221 3.960 -0.001 0.000 0.227 85 G HA3 0.262 4.221 3.960 -0.001 0.000 0.227 85 G C -3.393 171.486 174.900 -0.036 0.000 1.339 85 G CA -0.334 44.748 45.100 -0.030 0.000 1.057 85 G HN 0.120 nan 8.290 nan 0.000 0.470 86 P HA 0.558 nan 4.420 nan 0.000 0.279 86 P C -0.803 176.454 177.300 -0.073 0.000 1.239 86 P CA -0.229 62.830 63.100 -0.068 0.000 0.789 86 P CB 1.365 32.985 31.700 -0.134 0.000 0.933 87 L N 6.138 127.363 121.223 0.003 0.000 2.401 87 L HA 0.498 4.837 4.340 -0.001 0.000 0.263 87 L C -2.685 174.268 176.870 0.139 0.000 1.004 87 L CA -2.681 52.178 54.840 0.032 0.000 0.881 87 L CB 1.297 43.383 42.059 0.045 0.000 1.219 87 L HN 0.184 nan 8.230 nan 0.000 0.441 88 P HA 0.196 nan 4.420 nan 0.000 0.267 88 P C -1.704 175.847 177.300 0.418 0.000 1.205 88 P CA 0.469 63.705 63.100 0.227 0.000 0.765 88 P CB 0.244 32.148 31.700 0.339 0.000 0.828 89 Y N 1.410 121.907 120.300 0.329 0.000 2.609 89 Y HA 0.807 5.356 4.550 -0.001 0.000 0.342 89 Y C -1.253 174.739 175.900 0.153 0.000 1.058 89 Y CA -1.608 56.661 58.100 0.282 0.000 1.055 89 Y CB 1.228 39.755 38.460 0.111 0.000 1.292 89 Y HN 0.099 nan 8.280 nan 0.000 0.476 90 I N 2.583 123.314 120.570 0.269 0.000 2.499 90 I HA 0.423 4.592 4.170 -0.001 0.000 0.288 90 I C -1.184 174.989 176.117 0.093 0.000 1.048 90 I CA -1.214 60.115 61.300 0.049 0.000 1.062 90 I CB 2.213 40.172 38.000 -0.068 0.000 1.238 90 I HN 0.476 nan 8.210 nan 0.000 0.426 91 V N 7.162 127.089 119.914 0.022 0.000 2.406 91 V HA 0.478 4.597 4.120 -0.001 0.000 0.272 91 V C 0.187 176.254 176.094 -0.046 0.000 1.043 91 V CA -0.249 62.025 62.300 -0.043 0.000 0.915 91 V CB 1.023 32.747 31.823 -0.164 0.000 0.988 91 V HN 0.694 nan 8.190 nan 0.000 0.466 92 M N 1.820 121.372 119.600 -0.079 0.000 2.658 92 M HA 0.614 5.093 4.480 -0.001 0.000 0.295 92 M C -0.262 175.852 176.300 -0.311 0.000 1.248 92 M CA -0.807 54.324 55.300 -0.281 0.000 0.843 92 M CB 1.736 34.252 32.600 -0.140 0.000 1.749 92 M HN 0.484 nan 8.290 nan 0.000 0.464 93 E N 1.436 121.292 120.200 -0.572 0.000 2.652 93 E HA -0.092 4.257 4.350 -0.001 0.000 0.255 93 E C -1.644 174.981 176.600 0.041 0.000 0.952 93 E CA 0.169 56.439 56.400 -0.217 0.000 0.947 93 E CB 0.467 30.066 29.700 -0.169 0.000 0.912 93 E HN 0.584 nan 8.360 nan 0.000 0.489 94 Y N 4.556 124.896 120.300 0.067 0.000 2.359 94 Y HA 0.270 4.819 4.550 -0.001 0.000 0.334 94 Y C -0.911 175.016 175.900 0.046 0.000 1.058 94 Y CA -0.514 57.622 58.100 0.060 0.000 1.244 94 Y CB 0.828 39.341 38.460 0.088 0.000 1.187 94 Y HN 0.202 nan 8.280 nan 0.000 0.510 95 V N 7.025 126.562 119.914 -0.629 0.000 2.313 95 V HA 0.112 4.231 4.120 -0.001 0.000 0.278 95 V C -0.675 174.921 176.094 -0.831 0.000 1.017 95 V CA -0.879 61.101 62.300 -0.533 0.000 0.823 95 V CB 1.074 32.741 31.823 -0.261 0.000 1.010 95 V HN 0.768 nan 8.190 nan 0.000 0.443 96 D N 4.308 124.321 120.400 -0.645 0.000 2.352 96 D HA 0.567 5.206 4.640 -0.001 0.000 0.245 96 D C 0.398 176.591 176.300 -0.178 0.000 1.224 96 D CA 1.067 54.845 54.000 -0.369 0.000 0.879 96 D CB 0.494 41.277 40.800 -0.027 0.000 1.057 96 D HN 0.827 nan 8.370 nan 0.000 0.491 97 G N 1.046 109.756 108.800 -0.150 0.000 2.327 97 G HA2 0.390 4.349 3.960 -0.001 0.000 0.291 97 G HA3 0.390 4.349 3.960 -0.001 0.000 0.291 97 G C -1.045 173.811 174.900 -0.074 0.000 1.290 97 G CA -0.232 44.816 45.100 -0.087 0.000 0.857 97 G HN 0.737 nan 8.290 nan 0.000 0.520 98 V N -2.143 117.737 119.914 -0.057 0.000 3.166 98 V HA 0.956 5.075 4.120 -0.001 0.000 0.317 98 V C 0.609 176.671 176.094 -0.055 0.000 1.136 98 V CA 0.015 62.285 62.300 -0.051 0.000 1.035 98 V CB 1.242 33.042 31.823 -0.037 0.000 1.110 98 V HN 1.707 nan 8.190 nan 0.000 0.450 99 T N -1.118 113.404 114.554 -0.054 0.000 2.928 99 T HA 0.527 4.876 4.350 -0.001 0.000 0.284 99 T C 0.996 175.666 174.700 -0.050 0.000 1.008 99 T CA -0.554 61.511 62.100 -0.059 0.000 1.057 99 T CB 1.218 70.047 68.868 -0.065 0.000 1.018 99 T HN 0.612 nan 8.240 nan 0.000 0.493 100 L N 0.657 121.843 121.223 -0.061 0.000 2.089 100 L HA -0.149 4.191 4.340 -0.001 0.000 0.213 100 L C 3.194 180.044 176.870 -0.033 0.000 1.079 100 L CA 1.512 56.320 54.840 -0.053 0.000 0.758 100 L CB -0.516 41.496 42.059 -0.078 0.000 0.891 100 L HN 0.786 nan 8.230 nan 0.000 0.433 101 R N 0.310 120.786 120.500 -0.041 0.000 2.073 101 R HA -0.183 4.156 4.340 -0.001 0.000 0.234 101 R C 1.740 178.064 176.300 0.040 0.000 1.134 101 R CA 2.130 58.229 56.100 -0.002 0.000 0.952 101 R CB -0.280 30.010 30.300 -0.016 0.000 0.850 101 R HN 0.377 nan 8.270 nan 0.000 0.433 102 D N 0.669 121.072 120.400 0.004 0.000 2.117 102 D HA -0.108 4.531 4.640 -0.001 0.000 0.198 102 D C 2.045 178.365 176.300 0.033 0.000 0.982 102 D CA 1.119 55.119 54.000 -0.000 0.000 0.828 102 D CB -0.241 40.529 40.800 -0.050 0.000 0.967 102 D HN 0.328 nan 8.370 nan 0.000 0.464 103 I N 0.686 121.263 120.570 0.011 0.000 2.423 103 I HA -0.197 3.972 4.170 -0.001 0.000 0.254 103 I C 2.194 178.330 176.117 0.031 0.000 1.151 103 I CA 0.634 61.941 61.300 0.013 0.000 1.421 103 I CB -0.033 37.963 38.000 -0.008 0.000 1.079 103 I HN -0.091 nan 8.210 nan 0.000 0.431 104 V N -0.099 119.840 119.914 0.041 0.000 2.500 104 V HA -0.220 3.899 4.120 -0.001 0.000 0.243 104 V C 2.358 178.496 176.094 0.072 0.000 1.039 104 V CA 1.531 63.853 62.300 0.036 0.000 1.053 104 V CB -0.758 31.077 31.823 0.020 0.000 0.695 104 V HN 0.442 nan 8.190 nan 0.000 0.463 105 H N 1.391 120.459 119.070 -0.003 0.000 2.325 105 H HA -0.170 4.385 4.556 -0.001 0.000 0.293 105 H C 1.510 176.840 175.328 0.003 0.000 1.106 105 H CA 2.101 58.151 56.048 0.002 0.000 1.247 105 H CB 0.013 29.775 29.762 -0.000 0.000 1.359 105 H HN 0.612 nan 8.280 nan 0.000 0.488 106 T N -3.084 111.624 114.554 0.256 0.000 2.876 106 T HA 0.176 4.525 4.350 -0.001 0.000 0.277 106 T C 0.410 175.156 174.700 0.077 0.000 0.997 106 T CA -0.214 61.984 62.100 0.164 0.000 0.966 106 T CB 1.430 70.374 68.868 0.127 0.000 1.312 106 T HN 0.461 nan 8.240 nan 0.000 0.598 107 E N -0.597 119.633 120.200 0.051 0.000 3.049 107 E HA -0.279 4.070 4.350 -0.001 0.000 0.272 107 E C 1.105 177.719 176.600 0.023 0.000 1.051 107 E CA 1.242 57.661 56.400 0.031 0.000 0.813 107 E CB -2.596 27.118 29.700 0.023 0.000 1.409 107 E HN 1.519 nan 8.360 nan 0.000 0.454 108 G N 0.572 109.385 108.800 0.022 0.000 2.578 108 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.313 108 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.313 108 G C -1.805 173.088 174.900 -0.012 0.000 1.324 108 G CA 0.656 45.761 45.100 0.009 0.000 0.955 108 G HN 0.343 nan 8.290 nan 0.000 0.541 109 P HA 0.368 nan 4.420 nan 0.000 0.306 109 P C 0.509 177.777 177.300 -0.053 0.000 1.301 109 P CA -0.033 63.010 63.100 -0.095 0.000 0.744 109 P CB 0.278 31.824 31.700 -0.258 0.000 1.400 110 M N -1.343 118.215 119.600 -0.070 0.000 2.716 110 M HA 0.334 4.813 4.480 -0.001 0.000 0.307 110 M C 0.128 176.414 176.300 -0.023 0.000 1.223 110 M CA -0.727 54.553 55.300 -0.035 0.000 0.871 110 M CB 1.878 34.456 32.600 -0.037 0.000 1.739 110 M HN 0.248 nan 8.290 nan 0.000 0.475 111 T N -2.373 112.182 114.554 0.001 0.000 2.904 111 T HA 0.276 4.625 4.350 -0.001 0.000 0.290 111 T C -2.270 172.437 174.700 0.013 0.000 1.018 111 T CA -1.465 60.647 62.100 0.020 0.000 1.075 111 T CB 0.674 69.556 68.868 0.024 0.000 0.986 111 T HN 0.337 nan 8.240 nan 0.000 0.523 112 P HA -0.048 nan 4.420 nan 0.000 0.223 112 P C 1.369 178.695 177.300 0.043 0.000 1.144 112 P CA 0.801 63.914 63.100 0.021 0.000 0.783 112 P CB 0.139 31.856 31.700 0.028 0.000 0.771 113 K N -0.121 120.310 120.400 0.052 0.000 2.021 113 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 113 K C 2.259 178.892 176.600 0.056 0.000 1.047 113 K CA 0.837 57.179 56.287 0.091 0.000 0.943 113 K CB -0.164 32.383 32.500 0.079 0.000 0.725 113 K HN -0.116 nan 8.250 nan 0.000 0.439 114 R N 0.268 120.783 120.500 0.025 0.000 2.092 114 R HA -0.081 4.259 4.340 -0.001 0.000 0.231 114 R C 2.147 178.435 176.300 -0.020 0.000 1.119 114 R CA 1.195 57.295 56.100 0.001 0.000 0.970 114 R CB -0.181 30.118 30.300 -0.002 0.000 0.864 114 R HN 0.263 nan 8.270 nan 0.000 0.440 115 A N 1.659 124.468 122.820 -0.019 0.000 1.835 115 A HA -0.166 4.154 4.320 -0.001 0.000 0.215 115 A C 2.042 179.600 177.584 -0.042 0.000 1.199 115 A CA 1.301 53.318 52.037 -0.034 0.000 0.615 115 A CB -0.606 18.372 19.000 -0.037 0.000 0.838 115 A HN 0.238 nan 8.150 nan 0.000 0.444 116 I N 0.396 120.947 120.570 -0.031 0.000 2.236 116 I HA -0.282 3.887 4.170 -0.001 0.000 0.249 116 I C 2.364 178.406 176.117 -0.126 0.000 1.102 116 I CA 1.856 63.121 61.300 -0.058 0.000 1.365 116 I CB -1.623 36.371 38.000 -0.010 0.000 1.051 116 I HN 0.511 nan 8.210 nan 0.000 0.420 117 E N 0.519 120.647 120.200 -0.120 0.000 2.015 117 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 117 E C 2.284 178.828 176.600 -0.095 0.000 0.991 117 E CA 1.745 58.061 56.400 -0.140 0.000 0.802 117 E CB -0.261 29.384 29.700 -0.091 0.000 0.759 117 E HN 0.457 nan 8.360 nan 0.000 0.447 118 V N 0.632 120.506 119.914 -0.067 0.000 2.231 118 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 118 V C 2.193 178.249 176.094 -0.064 0.000 1.054 118 V CA 1.588 63.853 62.300 -0.059 0.000 1.015 118 V CB -0.729 31.063 31.823 -0.052 0.000 0.638 118 V HN 0.153 nan 8.190 nan 0.000 0.444 119 I N 1.515 122.045 120.570 -0.066 0.000 2.454 119 I HA -0.123 4.046 4.170 -0.001 0.000 0.254 119 I C 2.887 178.961 176.117 -0.072 0.000 1.156 119 I CA 1.585 62.845 61.300 -0.066 0.000 1.433 119 I CB -1.953 36.014 38.000 -0.055 0.000 1.082 119 I HN 0.462 nan 8.210 nan 0.000 0.432 120 A N 0.635 123.404 122.820 -0.085 0.000 1.902 120 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 120 A C 2.020 179.562 177.584 -0.070 0.000 1.181 120 A CA 1.824 53.804 52.037 -0.095 0.000 0.623 120 A CB -0.485 18.433 19.000 -0.138 0.000 0.818 120 A HN 0.369 nan 8.150 nan 0.000 0.443 121 D N -0.034 120.331 120.400 -0.059 0.000 2.149 121 D HA 0.011 4.650 4.640 -0.001 0.000 0.201 121 D C 2.245 178.524 176.300 -0.035 0.000 0.972 121 D CA 1.307 55.289 54.000 -0.030 0.000 0.835 121 D CB -0.379 40.407 40.800 -0.023 0.000 0.966 121 D HN 0.420 nan 8.370 nan 0.000 0.476 122 A N 0.781 123.568 122.820 -0.055 0.000 1.940 122 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 122 A C 2.534 180.072 177.584 -0.075 0.000 1.176 122 A CA 1.140 53.134 52.037 -0.071 0.000 0.631 122 A CB -0.942 18.006 19.000 -0.086 0.000 0.814 122 A HN 0.318 nan 8.150 nan 0.000 0.446 123 C N -0.888 118.375 119.300 -0.062 0.000 2.425 123 C HA -0.143 4.316 4.460 -0.001 0.000 0.277 123 C C 2.874 177.835 174.990 -0.049 0.000 1.280 123 C CA 1.163 60.151 59.018 -0.050 0.000 1.744 123 C CB -1.358 26.349 27.740 -0.055 0.000 1.989 123 C HN 0.653 nan 8.230 nan 0.000 0.491 124 Q N 0.614 120.384 119.800 -0.050 0.000 2.020 124 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 124 Q C 2.613 178.501 176.000 -0.187 0.000 0.982 124 Q CA 1.838 57.609 55.803 -0.053 0.000 0.838 124 Q CB -0.424 28.325 28.738 0.018 0.000 0.899 124 Q HN 0.744 nan 8.270 nan 0.000 0.423 125 A N 0.858 123.526 122.820 -0.252 0.000 1.873 125 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 125 A C 2.080 179.587 177.584 -0.128 0.000 1.193 125 A CA 1.431 53.287 52.037 -0.302 0.000 0.629 125 A CB -0.766 18.159 19.000 -0.126 0.000 0.826 125 A HN 0.253 nan 8.150 nan 0.000 0.447 126 L N -0.013 121.133 121.223 -0.128 0.000 1.976 126 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 126 L C 2.340 178.988 176.870 -0.370 0.000 1.071 126 L CA 2.300 57.004 54.840 -0.228 0.000 0.746 126 L CB -0.848 41.126 42.059 -0.142 0.000 0.890 126 L HN 0.597 nan 8.230 nan 0.000 0.432 127 N N -0.850 117.777 118.700 -0.121 0.000 2.137 127 N HA -0.311 4.429 4.740 -0.001 0.000 0.190 127 N C 1.849 177.337 175.510 -0.037 0.000 1.017 127 N CA 1.456 54.508 53.050 0.004 0.000 0.859 127 N CB -0.343 38.178 38.487 0.056 0.000 1.002 127 N HN 0.318 nan 8.380 nan 0.000 0.428 128 F N 0.023 119.869 119.950 -0.174 0.000 2.293 128 F HA 0.010 4.537 4.527 -0.001 0.000 0.300 128 F C 2.542 178.274 175.800 -0.114 0.000 1.086 128 F CA 1.078 58.992 58.000 -0.142 0.000 1.375 128 F CB -0.503 38.330 39.000 -0.278 0.000 1.045 128 F HN 0.034 nan 8.300 nan 0.000 0.516 129 S N -1.053 114.597 115.700 -0.083 0.000 2.395 129 S HA -0.140 4.329 4.470 -0.001 0.000 0.225 129 S C 2.018 176.549 174.600 -0.114 0.000 1.027 129 S CA 0.865 59.013 58.200 -0.086 0.000 0.965 129 S CB -0.453 62.762 63.200 0.026 0.000 0.812 129 S HN 0.487 nan 8.310 nan 0.000 0.482 130 H N 1.552 120.613 119.070 -0.016 0.000 2.357 130 H HA 0.046 4.601 4.556 -0.001 0.000 0.301 130 H C 2.232 177.514 175.328 -0.077 0.000 1.082 130 H CA 1.393 57.427 56.048 -0.024 0.000 1.342 130 H CB -0.600 29.161 29.762 -0.002 0.000 1.389 130 H HN 0.569 nan 8.280 nan 0.000 0.511 131 Q N 0.382 120.167 119.800 -0.026 0.000 2.226 131 Q HA -0.056 4.283 4.340 -0.001 0.000 0.204 131 Q C 0.941 176.854 176.000 -0.145 0.000 0.975 131 Q CA 0.640 56.384 55.803 -0.099 0.000 0.866 131 Q CB 0.126 28.762 28.738 -0.170 0.000 0.915 131 Q HN 0.398 nan 8.270 nan 0.000 0.440 132 N N 0.104 118.679 118.700 -0.209 0.000 2.346 132 N HA 0.062 4.801 4.740 -0.001 0.000 0.225 132 N C 0.087 175.544 175.510 -0.088 0.000 1.144 132 N CA 0.547 53.487 53.050 -0.183 0.000 0.837 132 N CB 0.870 39.196 38.487 -0.268 0.000 1.069 132 N HN 0.309 nan 8.380 nan 0.000 0.487 133 G N 1.379 110.156 108.800 -0.039 0.000 2.356 133 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.296 133 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.296 133 G C -0.043 174.870 174.900 0.022 0.000 1.022 133 G CA 0.290 45.390 45.100 -0.001 0.000 0.961 133 G HN 0.389 nan 8.290 nan 0.000 0.510 134 I N -0.532 120.073 120.570 0.058 0.000 2.647 134 I HA 0.532 4.701 4.170 -0.001 0.000 0.295 134 I C -0.008 176.236 176.117 0.211 0.000 1.078 134 I CA -1.124 60.231 61.300 0.092 0.000 1.048 134 I CB 2.174 40.191 38.000 0.029 0.000 1.239 134 I HN -0.057 nan 8.210 nan 0.000 0.421 135 I N 4.596 125.300 120.570 0.223 0.000 2.439 135 I HA 0.249 4.418 4.170 -0.001 0.000 0.283 135 I C -0.238 176.044 176.117 0.275 0.000 1.023 135 I CA -0.498 60.976 61.300 0.291 0.000 1.100 135 I CB 1.510 39.632 38.000 0.204 0.000 1.238 135 I HN 0.572 nan 8.210 nan 0.000 0.445 136 H N 6.507 125.684 119.070 0.178 0.000 2.764 136 H HA 0.321 4.876 4.556 -0.001 0.000 0.341 136 H C 0.084 175.423 175.328 0.019 0.000 1.072 136 H CA 0.021 56.074 56.048 0.008 0.000 1.444 136 H CB 0.732 30.370 29.762 -0.206 0.000 1.458 136 H HN 0.475 nan 8.280 nan 0.000 0.572 137 R N 3.499 124.145 120.500 0.244 0.000 2.698 137 R HA 0.094 4.433 4.340 -0.001 0.000 0.422 137 R C -0.716 175.684 176.300 0.166 0.000 1.073 137 R CA -0.068 56.138 56.100 0.176 0.000 1.054 137 R CB 0.582 30.945 30.300 0.106 0.000 1.373 137 R HN 0.564 nan 8.270 nan 0.000 0.593 138 D N 0.828 121.392 120.400 0.273 0.000 3.007 138 D HA 0.060 4.699 4.640 -0.001 0.000 0.363 138 D C -0.619 175.677 176.300 -0.007 0.000 1.474 138 D CA -0.073 54.014 54.000 0.145 0.000 0.767 138 D CB 1.086 41.969 40.800 0.139 0.000 1.227 138 D HN -0.136 nan 8.370 nan 0.000 0.471 139 V N 2.869 122.700 119.914 -0.138 0.000 2.425 139 V HA 0.144 4.263 4.120 -0.001 0.000 0.276 139 V C 0.499 176.441 176.094 -0.254 0.000 1.017 139 V CA 0.670 62.768 62.300 -0.336 0.000 1.062 139 V CB 0.006 31.682 31.823 -0.244 0.000 0.997 139 V HN 0.243 nan 8.190 nan 0.000 0.476 140 K N 4.263 124.446 120.400 -0.362 0.000 2.575 140 K HA 0.501 4.820 4.320 -0.001 0.000 0.279 140 K C -2.946 173.365 176.600 -0.481 0.000 0.969 140 K CA -1.680 54.226 56.287 -0.635 0.000 0.868 140 K CB 1.684 33.808 32.500 -0.628 0.000 1.457 140 K HN 0.029 nan 8.250 nan 0.000 0.426 141 P HA -0.250 nan 4.420 nan 0.000 0.216 141 P C 1.079 178.267 177.300 -0.187 0.000 1.157 141 P CA 2.412 65.343 63.100 -0.281 0.000 0.880 141 P CB -0.017 31.551 31.700 -0.220 0.000 0.791 142 A N -1.440 121.275 122.820 -0.175 0.000 2.248 142 A HA -0.095 4.224 4.320 -0.001 0.000 0.210 142 A C 1.478 179.000 177.584 -0.104 0.000 1.174 142 A CA 1.229 53.199 52.037 -0.111 0.000 0.750 142 A CB -0.978 17.972 19.000 -0.084 0.000 0.780 142 A HN 0.136 nan 8.150 nan 0.000 0.478 143 N N -0.568 118.052 118.700 -0.133 0.000 2.235 143 N HA 0.331 5.070 4.740 -0.001 0.000 0.231 143 N C -0.847 174.591 175.510 -0.121 0.000 1.177 143 N CA 0.195 53.182 53.050 -0.105 0.000 0.874 143 N CB 0.568 39.001 38.487 -0.090 0.000 1.097 143 N HN 0.392 nan 8.380 nan 0.000 0.518 144 I N 0.874 121.370 120.570 -0.123 0.000 2.500 144 I HA 0.314 4.483 4.170 -0.001 0.000 0.286 144 I C -0.647 175.419 176.117 -0.086 0.000 1.063 144 I CA -0.268 60.966 61.300 -0.111 0.000 1.062 144 I CB 1.778 39.698 38.000 -0.133 0.000 1.223 144 I HN -0.278 nan 8.210 nan 0.000 0.435 145 M N 6.044 125.601 119.600 -0.070 0.000 2.472 145 M HA 0.547 5.027 4.480 -0.001 0.000 0.331 145 M C -1.026 175.237 176.300 -0.062 0.000 1.170 145 M CA -0.763 54.496 55.300 -0.068 0.000 1.009 145 M CB 2.258 34.812 32.600 -0.075 0.000 1.672 145 M HN 0.319 nan 8.290 nan 0.000 0.453 146 I N 1.415 121.950 120.570 -0.058 0.000 2.378 146 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 146 I C 0.390 176.474 176.117 -0.055 0.000 0.992 146 I CA -0.112 61.158 61.300 -0.050 0.000 1.154 146 I CB 1.729 39.705 38.000 -0.041 0.000 1.315 146 I HN 0.686 nan 8.210 nan 0.000 0.448 147 S N 4.822 120.491 115.700 -0.053 0.000 2.686 147 S HA 0.665 5.134 4.470 -0.001 0.000 0.270 147 S C 1.320 175.897 174.600 -0.038 0.000 1.194 147 S CA 0.029 58.194 58.200 -0.059 0.000 0.990 147 S CB 1.130 64.296 63.200 -0.057 0.000 1.029 147 S HN 0.678 nan 8.310 nan 0.000 0.560 148 A N 0.731 123.532 122.820 -0.031 0.000 1.873 148 A HA 0.054 4.373 4.320 -0.001 0.000 0.215 148 A C 2.050 179.630 177.584 -0.007 0.000 1.186 148 A CA 1.789 53.820 52.037 -0.011 0.000 0.616 148 A CB -1.862 17.140 19.000 0.005 0.000 0.823 148 A HN 0.890 nan 8.150 nan 0.000 0.442 149 T N 0.703 115.253 114.554 -0.007 0.000 3.320 149 T HA -0.006 4.343 4.350 -0.001 0.000 0.258 149 T C 0.716 175.410 174.700 -0.010 0.000 1.176 149 T CA 0.605 62.703 62.100 -0.004 0.000 1.037 149 T CB -0.792 68.074 68.868 -0.003 0.000 0.958 149 T HN 0.590 nan 8.240 nan 0.000 0.545 150 N N 1.043 119.735 118.700 -0.014 0.000 2.714 150 N HA -0.195 4.545 4.740 -0.001 0.000 0.252 150 N C -0.272 175.225 175.510 -0.021 0.000 1.014 150 N CA 0.536 53.576 53.050 -0.017 0.000 0.735 150 N CB -0.974 37.506 38.487 -0.011 0.000 0.924 150 N HN 0.628 nan 8.380 nan 0.000 0.540 151 A N -0.196 122.608 122.820 -0.026 0.000 2.294 151 A HA 0.682 5.001 4.320 -0.001 0.000 0.330 151 A C 0.260 177.825 177.584 -0.031 0.000 1.133 151 A CA -0.459 51.562 52.037 -0.026 0.000 0.836 151 A CB 1.769 20.754 19.000 -0.025 0.000 1.190 151 A HN 0.100 nan 8.150 nan 0.000 0.492 152 V N 2.327 122.226 119.914 -0.026 0.000 2.481 152 V HA 0.431 4.550 4.120 -0.001 0.000 0.286 152 V C -0.410 175.674 176.094 -0.018 0.000 1.042 152 V CA -0.292 61.991 62.300 -0.028 0.000 0.928 152 V CB 1.388 33.193 31.823 -0.029 0.000 0.986 152 V HN 0.807 nan 8.190 nan 0.000 0.462 153 K N 4.288 124.672 120.400 -0.027 0.000 2.565 153 K HA 0.484 4.803 4.320 -0.001 0.000 0.249 153 K C -1.288 175.301 176.600 -0.017 0.000 0.958 153 K CA -0.509 55.771 56.287 -0.012 0.000 0.806 153 K CB 2.166 34.650 32.500 -0.026 0.000 1.194 153 K HN 0.366 nan 8.250 nan 0.000 0.434 154 V N 4.218 124.136 119.914 0.007 0.000 2.567 154 V HA 0.383 4.502 4.120 -0.001 0.000 0.289 154 V C 0.840 176.968 176.094 0.056 0.000 1.049 154 V CA -0.470 61.822 62.300 -0.014 0.000 0.969 154 V CB 1.077 32.879 31.823 -0.036 0.000 0.995 154 V HN 0.868 nan 8.190 nan 0.000 0.471 155 M N 0.637 120.254 119.600 0.029 0.000 2.783 155 M HA 0.517 4.996 4.480 -0.001 0.000 0.443 155 M C -0.465 175.836 176.300 0.000 0.000 1.265 155 M CA 0.005 55.338 55.300 0.056 0.000 0.844 155 M CB 0.642 33.265 32.600 0.037 0.000 1.596 155 M HN 0.394 nan 8.290 nan 0.000 0.546 156 D N 0.815 121.158 120.400 -0.095 0.000 2.432 156 D HA 0.367 5.006 4.640 -0.001 0.000 0.265 156 D C -0.838 175.084 176.300 -0.629 0.000 1.160 156 D CA -0.384 53.505 54.000 -0.184 0.000 0.911 156 D CB 0.380 41.164 40.800 -0.027 0.000 1.052 156 D HN 0.247 nan 8.370 nan 0.000 0.508 157 F N 0.796 120.556 119.950 -0.317 0.000 2.696 157 F HA 0.275 4.801 4.527 -0.001 0.000 0.296 157 F C 2.151 177.851 175.800 -0.167 0.000 1.181 157 F CA -0.257 57.526 58.000 -0.361 0.000 1.411 157 F CB 0.436 39.295 39.000 -0.234 0.000 1.014 157 F HN 0.448 nan 8.300 nan 0.000 0.512 158 G N -0.102 108.689 108.800 -0.015 0.000 2.484 158 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.218 158 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.218 158 G C 1.312 176.247 174.900 0.060 0.000 1.130 158 G CA 0.573 45.717 45.100 0.074 0.000 0.784 158 G HN 0.263 nan 8.290 nan 0.000 0.543 159 I N 0.527 121.102 120.570 0.010 0.000 4.147 159 I HA 0.353 4.522 4.170 -0.001 0.000 0.329 159 I C 1.388 177.522 176.117 0.029 0.000 1.424 159 I CA -1.315 60.001 61.300 0.027 0.000 1.127 159 I CB -0.358 37.663 38.000 0.035 0.000 1.128 159 I HN 0.072 nan 8.210 nan 0.000 0.417 160 A N 1.629 124.465 122.820 0.027 0.000 2.507 160 A HA 0.374 4.693 4.320 -0.001 0.000 0.235 160 A C 0.346 177.977 177.584 0.078 0.000 1.070 160 A CA 0.280 52.373 52.037 0.093 0.000 0.768 160 A CB 0.220 19.373 19.000 0.255 0.000 1.011 160 A HN 0.352 nan 8.150 nan 0.000 0.502 161 R N 0.314 120.864 120.500 0.083 0.000 2.575 161 R HA 0.550 4.889 4.340 -0.001 0.000 0.293 161 R C -0.560 175.770 176.300 0.050 0.000 0.983 161 R CA 0.232 56.362 56.100 0.050 0.000 0.887 161 R CB 1.816 32.139 30.300 0.040 0.000 1.184 161 R HN 0.934 nan 8.270 nan 0.000 0.445 162 A N 6.450 129.285 122.820 0.025 0.000 2.527 162 A HA 0.285 4.604 4.320 -0.001 0.000 0.313 162 A C 0.525 178.115 177.584 0.010 0.000 1.410 162 A CA -0.573 51.472 52.037 0.015 0.000 1.060 162 A CB -0.498 18.499 19.000 -0.006 0.000 1.137 162 A HN 0.669 nan 8.150 nan 0.000 0.542 180 A N 0.887 123.764 122.820 0.096 0.000 2.431 180 A HA 0.434 4.754 4.320 -0.001 0.000 0.239 180 A C 1.932 179.552 177.584 0.060 0.000 1.230 180 A CA 0.227 52.308 52.037 0.073 0.000 0.928 180 A CB -0.179 18.858 19.000 0.061 0.000 1.006 180 A HN 0.508 nan 8.150 nan 0.000 0.520 181 Q N -1.246 118.528 119.800 -0.044 0.000 2.269 181 Q HA -0.043 4.296 4.340 -0.001 0.000 0.201 181 Q C 0.718 176.590 176.000 -0.212 0.000 0.946 181 Q CA 1.131 56.838 55.803 -0.160 0.000 0.877 181 Q CB -0.154 28.282 28.738 -0.503 0.000 0.963 181 Q HN 0.854 nan 8.270 nan 0.000 0.472 182 Y N 0.467 120.853 120.300 0.143 0.000 2.500 182 Y HA 0.138 4.688 4.550 -0.001 0.000 0.270 182 Y C 0.859 176.795 175.900 0.060 0.000 1.134 182 Y CA -0.191 57.968 58.100 0.098 0.000 1.293 182 Y CB 0.160 38.647 38.460 0.045 0.000 1.063 182 Y HN -0.031 nan 8.280 nan 0.000 0.534 183 L N 1.161 122.417 121.223 0.055 0.000 2.483 183 L HA 0.061 4.400 4.340 -0.001 0.000 0.276 183 L C 0.946 177.695 176.870 -0.202 0.000 1.213 183 L CA -0.226 54.592 54.840 -0.036 0.000 0.843 183 L CB 0.360 42.385 42.059 -0.057 0.000 1.107 183 L HN 0.159 nan 8.230 nan 0.000 0.487 184 S N 1.795 117.385 115.700 -0.184 0.000 2.645 184 S HA 0.302 4.771 4.470 -0.001 0.000 0.266 184 S C -1.999 172.316 174.600 -0.475 0.000 1.258 184 S CA -1.205 56.654 58.200 -0.569 0.000 0.990 184 S CB 1.314 64.255 63.200 -0.431 0.000 0.967 184 S HN 0.390 nan 8.310 nan 0.000 0.556 185 P HA -0.022 nan 4.420 nan 0.000 0.215 185 P C 1.008 178.184 177.300 -0.207 0.000 1.157 185 P CA 1.111 64.034 63.100 -0.294 0.000 0.859 185 P CB -0.023 31.516 31.700 -0.268 0.000 0.786 186 E N 0.157 120.228 120.200 -0.216 0.000 2.002 186 E HA -0.289 4.061 4.350 -0.001 0.000 0.213 186 E C 2.168 178.701 176.600 -0.111 0.000 1.024 186 E CA 1.534 57.851 56.400 -0.137 0.000 0.876 186 E CB -1.198 28.427 29.700 -0.124 0.000 0.799 186 E HN 0.223 nan 8.360 nan 0.000 0.497 187 Q N 0.417 120.152 119.800 -0.108 0.000 2.268 187 Q HA -0.342 3.997 4.340 -0.001 0.000 0.213 187 Q C 2.037 177.998 176.000 -0.065 0.000 0.995 187 Q CA 1.900 57.662 55.803 -0.069 0.000 0.901 187 Q CB -0.297 28.407 28.738 -0.056 0.000 0.921 187 Q HN 0.366 nan 8.270 nan 0.000 0.421 188 A N 0.880 123.641 122.820 -0.097 0.000 1.883 188 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 188 A C 2.010 179.566 177.584 -0.045 0.000 1.186 188 A CA 1.880 53.872 52.037 -0.074 0.000 0.624 188 A CB -0.512 18.429 19.000 -0.098 0.000 0.822 188 A HN 0.527 nan 8.150 nan 0.000 0.444 189 R N -2.147 118.323 120.500 -0.051 0.000 2.075 189 R HA 0.231 4.571 4.340 -0.001 0.000 0.226 189 R C 1.613 177.897 176.300 -0.027 0.000 1.114 189 R CA 0.963 57.042 56.100 -0.035 0.000 0.972 189 R CB -0.182 30.095 30.300 -0.040 0.000 0.869 189 R HN 0.711 nan 8.270 nan 0.000 0.437 190 G N 0.272 109.054 108.800 -0.031 0.000 2.485 190 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.181 190 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.181 190 G C -0.480 174.404 174.900 -0.026 0.000 0.999 190 G CA -0.448 44.639 45.100 -0.023 0.000 0.721 190 G HN 0.173 nan 8.290 nan 0.000 0.486 191 D N 1.953 122.333 120.400 -0.034 0.000 2.548 191 D HA 0.254 4.893 4.640 -0.001 0.000 0.231 191 D C 0.944 177.224 176.300 -0.035 0.000 1.142 191 D CA 0.914 54.892 54.000 -0.036 0.000 0.866 191 D CB 0.751 41.524 40.800 -0.045 0.000 1.190 191 D HN 0.234 nan 8.370 nan 0.000 0.469 192 S N 0.830 116.512 115.700 -0.029 0.000 3.116 192 S HA -0.038 4.432 4.470 -0.001 0.000 0.367 192 S C 0.232 174.815 174.600 -0.029 0.000 1.202 192 S CA -0.246 57.939 58.200 -0.025 0.000 1.018 192 S CB 0.272 63.457 63.200 -0.024 0.000 0.726 192 S HN 0.190 nan 8.310 nan 0.000 0.506 193 V N 4.611 124.513 119.914 -0.019 0.000 2.532 193 V HA 0.593 4.713 4.120 -0.001 0.000 0.295 193 V C 0.130 176.218 176.094 -0.011 0.000 1.041 193 V CA -0.479 61.812 62.300 -0.016 0.000 0.926 193 V CB 1.864 33.688 31.823 0.001 0.000 0.992 193 V HN 1.059 nan 8.190 nan 0.000 0.457 194 D N 3.098 123.485 120.400 -0.022 0.000 2.921 194 D HA 0.471 5.111 4.640 -0.001 0.000 0.329 194 D C 0.873 177.114 176.300 -0.099 0.000 1.293 194 D CA 0.041 54.013 54.000 -0.047 0.000 0.964 194 D CB 1.038 41.802 40.800 -0.060 0.000 1.435 194 D HN 0.505 nan 8.370 nan 0.000 0.548 195 A N 0.005 122.670 122.820 -0.258 0.000 1.915 195 A HA -0.280 4.039 4.320 -0.001 0.000 0.220 195 A C 2.037 179.509 177.584 -0.188 0.000 1.198 195 A CA 2.332 54.046 52.037 -0.538 0.000 0.647 195 A CB -0.941 17.672 19.000 -0.645 0.000 0.825 195 A HN 0.531 nan 8.150 nan 0.000 0.456 196 R N -0.335 120.114 120.500 -0.085 0.000 2.237 196 R HA -0.023 4.316 4.340 -0.001 0.000 0.219 196 R C 2.370 178.707 176.300 0.062 0.000 1.080 196 R CA 1.173 57.281 56.100 0.013 0.000 0.995 196 R CB -0.223 30.084 30.300 0.010 0.000 0.875 196 R HN 0.559 nan 8.270 nan 0.000 0.462 197 S N 0.723 116.440 115.700 0.028 0.000 2.357 197 S HA -0.097 4.372 4.470 -0.001 0.000 0.221 197 S C 1.174 175.850 174.600 0.127 0.000 1.031 197 S CA 1.154 59.384 58.200 0.051 0.000 0.982 197 S CB -0.142 63.065 63.200 0.012 0.000 0.853 197 S HN 0.254 nan 8.310 nan 0.000 0.458 198 D N 1.341 121.811 120.400 0.117 0.000 2.104 198 D HA -0.080 4.559 4.640 -0.001 0.000 0.194 198 D C 2.015 178.406 176.300 0.152 0.000 0.994 198 D CA 0.727 54.819 54.000 0.154 0.000 0.830 198 D CB -0.604 40.361 40.800 0.274 0.000 0.959 198 D HN 0.120 nan 8.370 nan 0.000 0.452 199 V N 0.332 120.342 119.914 0.161 0.000 2.231 199 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 199 V C 2.111 178.309 176.094 0.172 0.000 1.054 199 V CA 1.778 64.176 62.300 0.164 0.000 1.015 199 V CB -0.706 31.226 31.823 0.182 0.000 0.638 199 V HN 0.230 nan 8.190 nan 0.000 0.444 200 Y N 1.221 121.566 120.300 0.074 0.000 2.069 200 Y HA -0.345 4.204 4.550 -0.001 0.000 0.278 200 Y C 2.835 178.780 175.900 0.075 0.000 1.175 200 Y CA 2.296 60.437 58.100 0.068 0.000 1.134 200 Y CB -0.475 38.008 38.460 0.038 0.000 0.965 200 Y HN 0.216 nan 8.280 nan 0.000 0.498 201 S N -0.086 115.756 115.700 0.237 0.000 2.383 201 S HA -0.201 4.268 4.470 -0.001 0.000 0.229 201 S C 1.829 176.466 174.600 0.062 0.000 1.030 201 S CA 1.384 59.680 58.200 0.161 0.000 1.002 201 S CB -0.669 62.610 63.200 0.131 0.000 0.829 201 S HN 0.391 nan 8.310 nan 0.000 0.467 202 L N 1.762 123.007 121.223 0.036 0.000 2.141 202 L HA 0.063 4.403 4.340 -0.001 0.000 0.209 202 L C 2.243 179.117 176.870 0.006 0.000 1.094 202 L CA 1.521 56.361 54.840 -0.000 0.000 0.763 202 L CB -1.320 40.743 42.059 0.007 0.000 0.908 202 L HN 0.323 nan 8.230 nan 0.000 0.437 203 G N -1.636 107.159 108.800 -0.008 0.000 2.418 203 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 203 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 203 G C 1.631 176.507 174.900 -0.040 0.000 1.158 203 G CA 0.945 46.023 45.100 -0.037 0.000 0.771 203 G HN 0.489 nan 8.290 nan 0.000 0.545 204 C N -0.093 119.162 119.300 -0.074 0.000 2.435 204 C HA 0.058 4.517 4.460 -0.001 0.000 0.279 204 C C 3.050 178.135 174.990 0.158 0.000 1.321 204 C CA 0.627 59.648 59.018 0.004 0.000 1.752 204 C CB -0.709 27.095 27.740 0.106 0.000 1.959 204 C HN 0.282 nan 8.230 nan 0.000 0.500 205 V N 0.541 120.522 119.914 0.113 0.000 2.488 205 V HA -0.117 4.002 4.120 -0.001 0.000 0.246 205 V C 2.308 178.428 176.094 0.042 0.000 1.046 205 V CA 1.469 63.798 62.300 0.048 0.000 1.053 205 V CB -0.699 31.075 31.823 -0.081 0.000 0.679 205 V HN 0.476 nan 8.190 nan 0.000 0.458 206 L N 0.092 121.335 121.223 0.034 0.000 1.990 206 L HA -0.246 4.094 4.340 -0.001 0.000 0.213 206 L C 2.296 179.195 176.870 0.048 0.000 1.072 206 L CA 2.338 57.191 54.840 0.022 0.000 0.755 206 L CB -1.074 40.999 42.059 0.022 0.000 0.889 206 L HN 0.440 nan 8.230 nan 0.000 0.432 207 Y N 0.527 120.790 120.300 -0.061 0.000 2.081 207 Y HA -0.364 4.185 4.550 -0.001 0.000 0.280 207 Y C 2.685 178.537 175.900 -0.079 0.000 1.163 207 Y CA 2.232 60.282 58.100 -0.083 0.000 1.135 207 Y CB -0.127 38.258 38.460 -0.126 0.000 0.970 207 Y HN 0.500 nan 8.280 nan 0.000 0.498 208 E N -0.769 119.589 120.200 0.264 0.000 2.401 208 E HA -0.149 4.200 4.350 -0.001 0.000 0.199 208 E C 1.736 178.356 176.600 0.033 0.000 1.023 208 E CA 0.998 57.496 56.400 0.163 0.000 0.859 208 E CB -0.024 29.776 29.700 0.166 0.000 0.780 208 E HN 0.415 nan 8.360 nan 0.000 0.523 209 V N 0.126 120.036 119.914 -0.006 0.000 2.300 209 V HA -0.175 3.945 4.120 -0.001 0.000 0.241 209 V C 2.059 178.071 176.094 -0.136 0.000 1.034 209 V CA 0.880 63.145 62.300 -0.059 0.000 1.021 209 V CB -0.372 31.422 31.823 -0.047 0.000 0.662 209 V HN 0.251 nan 8.190 nan 0.000 0.458 210 L N 0.530 121.656 121.223 -0.161 0.000 2.079 210 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 210 L C 1.400 178.014 176.870 -0.427 0.000 1.081 210 L CA 2.171 56.865 54.840 -0.243 0.000 0.752 210 L CB -0.979 40.940 42.059 -0.233 0.000 0.896 210 L HN 0.619 nan 8.230 nan 0.000 0.433 211 T N -3.373 110.969 114.554 -0.353 0.000 2.848 211 T HA 0.504 4.853 4.350 -0.001 0.000 0.285 211 T C 1.124 175.743 174.700 -0.136 0.000 0.995 211 T CA -0.294 61.612 62.100 -0.323 0.000 0.970 211 T CB 1.626 70.364 68.868 -0.217 0.000 0.976 211 T HN 0.180 nan 8.240 nan 0.000 0.441 212 G N 2.274 110.998 108.800 -0.127 0.000 2.591 212 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.218 212 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.218 212 G C 0.372 175.279 174.900 0.012 0.000 1.113 212 G CA 0.560 45.633 45.100 -0.044 0.000 0.740 212 G HN 0.791 nan 8.290 nan 0.000 0.569 213 E N 0.464 120.698 120.200 0.057 0.000 2.212 213 E HA 0.262 4.611 4.350 -0.001 0.000 0.268 213 E C -2.622 174.022 176.600 0.074 0.000 0.902 213 E CA -2.201 54.237 56.400 0.064 0.000 0.779 213 E CB 2.401 32.133 29.700 0.053 0.000 1.172 213 E HN -0.002 nan 8.360 nan 0.000 0.409 214 P HA 0.040 nan 4.420 nan 0.000 0.271 214 P C -1.904 175.114 177.300 -0.470 0.000 1.218 214 P CA -1.139 61.858 63.100 -0.172 0.000 0.780 214 P CB 0.442 32.012 31.700 -0.217 0.000 0.901 215 P HA -0.131 nan 4.420 nan 0.000 0.219 215 P C -0.310 176.242 177.300 -1.247 0.000 1.144 215 P CA 1.616 63.759 63.100 -1.595 0.000 0.806 215 P CB -0.028 30.557 31.700 -1.858 0.000 0.771 216 F N -1.000 118.702 119.950 -0.412 0.000 2.585 216 F HA 0.403 4.929 4.527 -0.001 0.000 0.319 216 F C 0.185 175.841 175.800 -0.240 0.000 1.165 216 F CA -0.698 57.101 58.000 -0.335 0.000 0.949 216 F CB 1.577 40.272 39.000 -0.509 0.000 1.218 216 F HN -0.428 nan 8.300 nan 0.000 0.453 217 T N 1.485 116.052 114.554 0.022 0.000 2.893 217 T HA 0.865 5.214 4.350 -0.001 0.000 0.291 217 T C -0.025 174.686 174.700 0.018 0.000 1.028 217 T CA -0.848 61.250 62.100 -0.003 0.000 0.995 217 T CB 2.204 71.063 68.868 -0.015 0.000 1.051 217 T HN 0.882 nan 8.240 nan 0.000 0.470 218 G N 0.092 108.899 108.800 0.011 0.000 2.911 218 G HA2 0.533 4.493 3.960 -0.001 0.000 0.299 218 G HA3 0.533 4.493 3.960 -0.001 0.000 0.299 218 G C -1.200 173.705 174.900 0.007 0.000 1.283 218 G CA -0.647 44.461 45.100 0.013 0.000 0.805 218 G HN 0.555 nan 8.290 nan 0.000 0.548 219 D N 0.161 120.563 120.400 0.004 0.000 2.501 219 D HA 0.289 4.928 4.640 -0.001 0.000 0.224 219 D C 0.480 176.783 176.300 0.004 0.000 1.202 219 D CA 0.484 54.485 54.000 0.003 0.000 0.829 219 D CB 0.845 41.645 40.800 -0.001 0.000 1.023 219 D HN 0.538 nan 8.370 nan 0.000 0.499 220 S N -0.702 115.002 115.700 0.007 0.000 2.565 220 S HA 0.303 4.772 4.470 -0.001 0.000 0.274 220 S C -2.454 172.158 174.600 0.019 0.000 1.144 220 S CA -0.897 57.309 58.200 0.010 0.000 0.849 220 S CB 2.744 65.945 63.200 0.002 0.000 1.103 220 S HN -0.281 nan 8.310 nan 0.000 0.455 221 P HA -0.125 nan 4.420 nan 0.000 0.215 221 P C 1.576 178.902 177.300 0.043 0.000 1.157 221 P CA 1.635 64.756 63.100 0.035 0.000 0.874 221 P CB -0.415 31.305 31.700 0.034 0.000 0.790 222 V N 1.315 121.250 119.914 0.035 0.000 2.392 222 V HA -0.205 3.914 4.120 -0.001 0.000 0.249 222 V C 2.887 179.021 176.094 0.066 0.000 1.059 222 V CA 2.402 64.728 62.300 0.044 0.000 1.051 222 V CB -2.120 29.715 31.823 0.020 0.000 0.658 222 V HN 0.296 nan 8.190 nan 0.000 0.455 223 S N -0.793 114.929 115.700 0.038 0.000 2.481 223 S HA -0.051 4.419 4.470 -0.001 0.000 0.231 223 S C 1.815 176.463 174.600 0.079 0.000 0.996 223 S CA 1.180 59.407 58.200 0.046 0.000 0.942 223 S CB 0.026 63.227 63.200 0.001 0.000 0.768 223 S HN 0.312 nan 8.310 nan 0.000 0.520 224 V N 1.994 121.942 119.914 0.056 0.000 2.283 224 V HA 0.071 4.191 4.120 -0.001 0.000 0.239 224 V C 3.014 179.142 176.094 0.056 0.000 1.035 224 V CA 1.519 63.842 62.300 0.038 0.000 1.018 224 V CB -1.105 30.753 31.823 0.058 0.000 0.658 224 V HN 0.584 nan 8.190 nan 0.000 0.459 225 A N -0.882 122.006 122.820 0.113 0.000 1.927 225 A HA -0.337 3.983 4.320 -0.001 0.000 0.220 225 A C 2.117 179.716 177.584 0.026 0.000 1.185 225 A CA 2.570 54.678 52.037 0.119 0.000 0.639 225 A CB -0.997 18.046 19.000 0.071 0.000 0.820 225 A HN 0.751 nan 8.150 nan 0.000 0.451 226 Y N 0.307 120.566 120.300 -0.069 0.000 2.030 226 Y HA -0.344 4.205 4.550 -0.001 0.000 0.274 226 Y C 2.508 178.275 175.900 -0.221 0.000 1.153 226 Y CA 2.555 60.587 58.100 -0.114 0.000 1.115 226 Y CB -0.921 37.479 38.460 -0.100 0.000 0.969 226 Y HN 0.443 nan 8.280 nan 0.000 0.488 227 Q N -0.921 118.586 119.800 -0.488 0.000 2.133 227 Q HA -0.300 4.039 4.340 -0.001 0.000 0.208 227 Q C 2.184 177.440 176.000 -1.240 0.000 0.991 227 Q CA 1.970 57.242 55.803 -0.885 0.000 0.867 227 Q CB -0.378 27.855 28.738 -0.843 0.000 0.911 227 Q HN 0.632 nan 8.270 nan 0.000 0.417 228 H N -1.185 117.347 119.070 -0.898 0.000 2.457 228 H HA -0.096 4.459 4.556 -0.001 0.000 0.297 228 H C 1.893 177.019 175.328 -0.336 0.000 1.092 228 H CA 1.547 57.291 56.048 -0.508 0.000 1.309 228 H CB 0.265 29.960 29.762 -0.110 0.000 1.382 228 H HN 0.158 nan 8.280 nan 0.000 0.535 229 V N -0.415 119.323 119.914 -0.294 0.000 2.795 229 V HA 0.028 4.147 4.120 -0.001 0.000 0.243 229 V C 1.533 177.453 176.094 -0.289 0.000 1.069 229 V CA 0.957 63.110 62.300 -0.245 0.000 1.089 229 V CB 0.170 31.864 31.823 -0.216 0.000 0.756 229 V HN 0.198 nan 8.190 nan 0.000 0.471 230 R N -0.281 119.928 120.500 -0.485 0.000 2.600 230 R HA 0.318 4.657 4.340 -0.001 0.000 0.392 230 R C -0.401 175.697 176.300 -0.335 0.000 1.032 230 R CA -0.076 55.797 56.100 -0.378 0.000 1.139 230 R CB 0.850 30.927 30.300 -0.372 0.000 1.400 230 R HN 0.323 nan 8.270 nan 0.000 0.566 231 E N 1.296 121.263 120.200 -0.390 0.000 2.224 231 E HA 0.174 4.523 4.350 -0.001 0.000 0.265 231 E C -1.287 175.270 176.600 -0.071 0.000 0.878 231 E CA -0.637 55.622 56.400 -0.236 0.000 0.759 231 E CB 2.166 31.675 29.700 -0.318 0.000 1.164 231 E HN -0.018 nan 8.360 nan 0.000 0.414 232 D N 3.957 124.392 120.400 0.058 0.000 2.312 232 D HA 0.168 4.807 4.640 -0.001 0.000 0.252 232 D C -2.062 174.391 176.300 0.254 0.000 1.150 232 D CA -1.329 52.763 54.000 0.153 0.000 0.870 232 D CB 0.605 41.457 40.800 0.088 0.000 1.153 232 D HN 0.050 nan 8.370 nan 0.000 0.457 233 P HA -0.048 nan 4.420 nan 0.000 0.260 233 P C 0.043 177.394 177.300 0.085 0.000 1.185 233 P CA -0.291 62.841 63.100 0.053 0.000 0.763 233 P CB 0.497 32.068 31.700 -0.215 0.000 0.776 234 I N 5.932 126.554 120.570 0.086 0.000 2.907 234 I HA -0.048 4.121 4.170 -0.001 0.000 0.285 234 I C -1.660 174.562 176.117 0.175 0.000 1.189 234 I CA -1.564 59.811 61.300 0.126 0.000 1.376 234 I CB -1.150 36.925 38.000 0.125 0.000 1.420 234 I HN 0.191 nan 8.210 nan 0.000 0.544 235 P HA -0.018 nan 4.420 nan 0.000 0.263 235 P C -2.199 175.095 177.300 -0.010 0.000 1.168 235 P CA -0.420 62.717 63.100 0.061 0.000 0.759 235 P CB -0.079 31.641 31.700 0.035 0.000 0.782 236 P HA -0.107 nan 4.420 nan 0.000 0.274 236 P C 0.267 177.500 177.300 -0.111 0.000 1.259 236 P CA 0.712 63.652 63.100 -0.267 0.000 0.813 236 P CB 0.031 31.543 31.700 -0.312 0.000 1.066 237 S N -3.606 112.046 115.700 -0.079 0.000 3.445 237 S HA -0.275 4.194 4.470 -0.001 0.000 0.319 237 S C 0.931 175.521 174.600 -0.017 0.000 1.209 237 S CA 0.780 58.967 58.200 -0.022 0.000 0.934 237 S CB -2.465 60.721 63.200 -0.024 0.000 0.999 237 S HN 0.636 nan 8.310 nan 0.000 0.582 238 A N 2.271 125.076 122.820 -0.024 0.000 2.028 238 A HA 0.360 4.679 4.320 -0.001 0.000 0.213 238 A C 1.780 179.380 177.584 0.027 0.000 1.486 238 A CA 0.783 52.824 52.037 0.007 0.000 0.597 238 A CB -0.157 18.857 19.000 0.023 0.000 1.089 238 A HN 0.601 nan 8.150 nan 0.000 0.489 239 R N -0.550 119.980 120.500 0.050 0.000 2.702 239 R HA 0.245 4.584 4.340 -0.001 0.000 0.314 239 R C -0.877 175.484 176.300 0.103 0.000 1.152 239 R CA 0.005 56.140 56.100 0.059 0.000 1.097 239 R CB -0.111 30.227 30.300 0.064 0.000 1.343 239 R HN 0.673 nan 8.270 nan 0.000 0.575 240 H N -0.448 118.597 119.070 -0.043 0.000 2.894 240 H HA 0.278 4.833 4.556 -0.001 0.000 0.367 240 H C -1.090 174.210 175.328 -0.046 0.000 1.144 240 H CA -0.568 55.451 56.048 -0.048 0.000 1.180 240 H CB 1.440 31.158 29.762 -0.074 0.000 1.758 240 H HN -0.016 nan 8.280 nan 0.000 0.541 241 E N 1.612 121.494 120.200 -0.530 0.000 2.283 241 E HA 0.444 4.793 4.350 -0.001 0.000 0.271 241 E C -0.158 176.306 176.600 -0.227 0.000 1.031 241 E CA 0.029 56.254 56.400 -0.291 0.000 0.868 241 E CB 0.919 30.474 29.700 -0.242 0.000 1.094 241 E HN 0.964 nan 8.360 nan 0.000 0.401 242 G N 2.690 111.430 108.800 -0.100 0.000 2.392 242 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.290 242 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.290 242 G C -0.500 174.401 174.900 0.003 0.000 1.032 242 G CA -0.018 45.055 45.100 -0.046 0.000 1.269 242 G HN 0.331 nan 8.290 nan 0.000 0.511 243 L N 1.596 122.820 121.223 0.002 0.000 2.485 243 L HA 0.351 4.690 4.340 -0.001 0.000 0.260 243 L C 0.933 177.800 176.870 -0.004 0.000 0.998 243 L CA -0.628 54.218 54.840 0.010 0.000 0.883 243 L CB 1.582 43.648 42.059 0.012 0.000 1.196 243 L HN 0.520 nan 8.230 nan 0.000 0.443 244 S N 0.740 116.439 115.700 -0.000 0.000 3.298 244 S HA -0.121 4.348 4.470 -0.001 0.000 0.389 244 S C 1.495 176.095 174.600 -0.001 0.000 1.186 244 S CA 0.178 58.378 58.200 -0.000 0.000 1.034 244 S CB 0.829 64.032 63.200 0.005 0.000 0.735 244 S HN 0.727 nan 8.310 nan 0.000 0.510 245 A N 2.944 125.763 122.820 -0.001 0.000 1.986 245 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 245 A C 1.872 179.461 177.584 0.008 0.000 1.171 245 A CA 1.848 53.885 52.037 0.000 0.000 0.640 245 A CB -0.675 18.326 19.000 0.001 0.000 0.811 245 A HN 0.809 nan 8.150 nan 0.000 0.451 246 D N -0.709 119.699 120.400 0.013 0.000 2.144 246 D HA -0.125 4.514 4.640 -0.001 0.000 0.199 246 D C 1.702 178.020 176.300 0.031 0.000 0.984 246 D CA 1.141 55.155 54.000 0.023 0.000 0.834 246 D CB -0.347 40.468 40.800 0.025 0.000 0.955 246 D HN 0.385 nan 8.370 nan 0.000 0.465 247 L N 0.645 121.881 121.223 0.022 0.000 2.353 247 L HA -0.115 4.224 4.340 -0.001 0.000 0.220 247 L C 0.867 177.745 176.870 0.014 0.000 1.133 247 L CA 1.650 56.503 54.840 0.021 0.000 0.798 247 L CB -0.311 41.753 42.059 0.007 0.000 0.922 247 L HN -0.170 nan 8.230 nan 0.000 0.445 248 D N -0.193 120.211 120.400 0.008 0.000 2.149 248 D HA 0.031 4.670 4.640 -0.001 0.000 0.206 248 D C 2.282 178.595 176.300 0.021 0.000 0.967 248 D CA 1.317 55.318 54.000 0.001 0.000 0.848 248 D CB -0.219 40.578 40.800 -0.005 0.000 0.998 248 D HN 0.387 nan 8.370 nan 0.000 0.474 249 A N 0.527 123.363 122.820 0.027 0.000 2.024 249 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 249 A C 2.243 179.854 177.584 0.046 0.000 1.164 249 A CA 1.203 53.255 52.037 0.026 0.000 0.643 249 A CB -0.670 18.348 19.000 0.031 0.000 0.806 249 A HN 0.143 nan 8.150 nan 0.000 0.451 250 V N -0.702 119.270 119.914 0.097 0.000 2.239 250 V HA -0.194 3.925 4.120 -0.001 0.000 0.242 250 V C 2.508 178.703 176.094 0.167 0.000 1.038 250 V CA 1.832 64.256 62.300 0.206 0.000 1.002 250 V CB -1.051 30.878 31.823 0.176 0.000 0.641 250 V HN 0.334 nan 8.190 nan 0.000 0.449 251 V N -0.180 119.792 119.914 0.097 0.000 2.380 251 V HA -0.235 3.885 4.120 -0.001 0.000 0.251 251 V C 2.288 178.416 176.094 0.056 0.000 1.063 251 V CA 1.616 63.962 62.300 0.078 0.000 1.055 251 V CB -0.640 31.205 31.823 0.036 0.000 0.657 251 V HN 0.380 nan 8.190 nan 0.000 0.455 252 L N -0.513 120.731 121.223 0.034 0.000 2.492 252 L HA 0.048 4.387 4.340 -0.001 0.000 0.223 252 L C 2.126 178.974 176.870 -0.036 0.000 1.132 252 L CA 1.483 56.332 54.840 0.014 0.000 0.850 252 L CB -0.868 41.204 42.059 0.023 0.000 0.966 252 L HN 0.361 nan 8.230 nan 0.000 0.454 253 K N -0.421 119.914 120.400 -0.108 0.000 2.099 253 K HA 0.036 4.355 4.320 -0.001 0.000 0.203 253 K C 2.045 178.485 176.600 -0.267 0.000 1.047 253 K CA 0.891 57.012 56.287 -0.277 0.000 0.963 253 K CB 0.037 32.173 32.500 -0.606 0.000 0.759 253 K HN 0.125 nan 8.250 nan 0.000 0.451 254 A N 1.125 123.849 122.820 -0.160 0.000 2.076 254 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 254 A C 1.688 179.268 177.584 -0.005 0.000 1.160 254 A CA 1.153 53.221 52.037 0.051 0.000 0.653 254 A CB -0.413 18.715 19.000 0.213 0.000 0.801 254 A HN 0.367 nan 8.150 nan 0.000 0.455 255 L N -0.840 120.351 121.223 -0.055 0.000 2.728 255 L HA 0.294 4.633 4.340 -0.001 0.000 0.238 255 L C 1.168 178.151 176.870 0.189 0.000 1.143 255 L CA -0.274 54.502 54.840 -0.106 0.000 0.937 255 L CB -0.202 41.760 42.059 -0.161 0.000 1.225 255 L HN 0.342 nan 8.230 nan 0.000 0.507 256 A N 0.386 123.285 122.820 0.132 0.000 2.547 256 A HA 0.024 4.344 4.320 -0.001 0.000 0.233 256 A C 1.290 178.995 177.584 0.201 0.000 1.067 256 A CA 0.160 52.269 52.037 0.119 0.000 0.763 256 A CB 0.389 19.406 19.000 0.029 0.000 1.007 256 A HN 0.130 nan 8.150 nan 0.000 0.506 257 K N 0.692 121.165 120.400 0.121 0.000 2.062 257 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 257 K C 0.495 177.093 176.600 -0.005 0.000 1.051 257 K CA 1.273 57.598 56.287 0.064 0.000 0.941 257 K CB -0.478 32.035 32.500 0.022 0.000 0.719 257 K HN 0.770 nan 8.250 nan 0.000 0.440 258 N N 0.806 119.507 118.700 0.002 0.000 2.419 258 N HA 0.120 4.859 4.740 -0.001 0.000 0.277 258 N C -2.217 173.289 175.510 -0.007 0.000 1.006 258 N CA -1.881 51.158 53.050 -0.018 0.000 0.923 258 N CB 1.843 40.319 38.487 -0.018 0.000 1.140 258 N HN -0.283 nan 8.380 nan 0.000 0.488 259 P HA -0.203 nan 4.420 nan 0.000 0.217 259 P C 0.623 177.923 177.300 0.001 0.000 1.162 259 P CA 1.416 64.515 63.100 -0.002 0.000 0.901 259 P CB 0.249 31.938 31.700 -0.018 0.000 0.793 260 E N -0.867 119.329 120.200 -0.007 0.000 2.169 260 E HA -0.199 4.150 4.350 -0.001 0.000 0.202 260 E C 1.380 177.975 176.600 -0.008 0.000 1.016 260 E CA 1.300 57.697 56.400 -0.005 0.000 0.817 260 E CB -0.803 28.893 29.700 -0.008 0.000 0.736 260 E HN 0.331 nan 8.360 nan 0.000 0.462 261 N N 0.451 119.143 118.700 -0.014 0.000 2.398 261 N HA 0.016 4.755 4.740 -0.001 0.000 0.188 261 N C 0.133 175.607 175.510 -0.060 0.000 1.122 261 N CA 0.277 53.310 53.050 -0.029 0.000 0.866 261 N CB 0.376 38.851 38.487 -0.021 0.000 0.970 261 N HN 0.126 nan 8.380 nan 0.000 0.462 262 R N -0.257 120.219 120.500 -0.040 0.000 2.705 262 R HA 0.300 4.640 4.340 -0.001 0.000 0.246 262 R C -0.477 175.787 176.300 -0.059 0.000 1.142 262 R CA -0.727 55.328 56.100 -0.075 0.000 1.114 262 R CB 0.362 30.685 30.300 0.039 0.000 1.256 262 R HN -0.038 nan 8.270 nan 0.000 0.536 263 Y N 1.428 121.754 120.300 0.044 0.000 2.544 263 Y HA -0.067 4.482 4.550 -0.001 0.000 0.330 263 Y C 1.396 177.312 175.900 0.026 0.000 1.136 263 Y CA 0.238 58.357 58.100 0.033 0.000 1.417 263 Y CB 0.387 38.867 38.460 0.034 0.000 1.229 263 Y HN 0.479 nan 8.280 nan 0.000 0.532 264 Q N 1.214 121.115 119.800 0.168 0.000 2.436 264 Q HA -0.003 4.337 4.340 -0.001 0.000 0.209 264 Q C 0.321 176.359 176.000 0.063 0.000 0.965 264 Q CA 0.810 56.664 55.803 0.085 0.000 0.910 264 Q CB 0.124 28.897 28.738 0.058 0.000 0.980 264 Q HN 0.853 nan 8.270 nan 0.000 0.491 265 T N -6.832 107.778 114.554 0.094 0.000 2.787 265 T HA 0.707 5.056 4.350 -0.001 0.000 0.297 265 T C 0.374 175.123 174.700 0.080 0.000 1.221 265 T CA -0.419 61.719 62.100 0.063 0.000 1.006 265 T CB 1.057 69.956 68.868 0.051 0.000 1.328 265 T HN -0.188 nan 8.240 nan 0.000 0.509 266 A N -0.022 122.864 122.820 0.109 0.000 2.081 266 A HA 0.583 4.902 4.320 -0.001 0.000 0.214 266 A C 2.342 179.927 177.584 0.002 0.000 1.158 266 A CA 1.134 53.221 52.037 0.082 0.000 0.724 266 A CB -1.145 17.948 19.000 0.155 0.000 0.826 266 A HN 1.236 nan 8.150 nan 0.000 0.463 267 A N 0.041 122.873 122.820 0.020 0.000 1.872 267 A HA -0.122 4.197 4.320 -0.001 0.000 0.214 267 A C 1.985 179.536 177.584 -0.056 0.000 1.187 267 A CA 1.587 53.620 52.037 -0.007 0.000 0.614 267 A CB -0.489 18.523 19.000 0.021 0.000 0.826 267 A HN 0.596 nan 8.150 nan 0.000 0.442 268 E N -0.607 119.565 120.200 -0.046 0.000 2.058 268 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 268 E C 2.042 178.456 176.600 -0.310 0.000 0.997 268 E CA 1.567 57.925 56.400 -0.071 0.000 0.801 268 E CB -0.226 29.502 29.700 0.046 0.000 0.746 268 E HN 0.633 nan 8.360 nan 0.000 0.450 269 M N 0.514 119.823 119.600 -0.486 0.000 2.080 269 M HA -0.241 4.238 4.480 -0.001 0.000 0.260 269 M C 2.522 178.486 176.300 -0.561 0.000 1.068 269 M CA 1.620 56.304 55.300 -1.027 0.000 1.109 269 M CB -0.160 32.130 32.600 -0.517 0.000 1.342 269 M HN 0.011 nan 8.290 nan 0.000 0.405 270 R N 0.099 120.432 120.500 -0.278 0.000 2.103 270 R HA -0.224 4.115 4.340 -0.001 0.000 0.234 270 R C 2.133 178.343 176.300 -0.150 0.000 1.132 270 R CA 2.233 58.231 56.100 -0.170 0.000 0.925 270 R CB -0.838 29.404 30.300 -0.097 0.000 0.842 270 R HN 0.564 nan 8.270 nan 0.000 0.430 271 A N 1.341 124.089 122.820 -0.120 0.000 1.923 271 A HA -0.320 3.999 4.320 -0.001 0.000 0.222 271 A C 1.839 179.384 177.584 -0.064 0.000 1.258 271 A CA 2.487 54.481 52.037 -0.071 0.000 0.670 271 A CB -1.111 17.860 19.000 -0.048 0.000 0.834 271 A HN 0.530 nan 8.150 nan 0.000 0.470 272 D N -0.608 119.725 120.400 -0.111 0.000 2.149 272 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 272 D C 1.858 178.145 176.300 -0.021 0.000 0.990 272 D CA 1.200 55.174 54.000 -0.043 0.000 0.839 272 D CB -0.282 40.498 40.800 -0.035 0.000 0.948 272 D HN 0.488 nan 8.370 nan 0.000 0.460 273 L N -0.345 120.836 121.223 -0.071 0.000 2.083 273 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 273 L C 2.434 179.308 176.870 0.006 0.000 1.083 273 L CA 0.550 55.367 54.840 -0.038 0.000 0.752 273 L CB -0.237 41.772 42.059 -0.084 0.000 0.899 273 L HN -0.016 nan 8.230 nan 0.000 0.433 274 V N -0.422 119.490 119.914 -0.003 0.000 2.427 274 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 274 V C 2.557 178.719 176.094 0.113 0.000 1.051 274 V CA 1.609 63.946 62.300 0.061 0.000 1.048 274 V CB -0.700 31.140 31.823 0.029 0.000 0.666 274 V HN 0.407 nan 8.190 nan 0.000 0.456 275 R N -0.123 120.414 120.500 0.061 0.000 2.070 275 R HA -0.100 4.239 4.340 -0.001 0.000 0.233 275 R C 2.305 178.643 176.300 0.063 0.000 1.137 275 R CA 1.418 57.551 56.100 0.055 0.000 0.945 275 R CB -0.829 29.495 30.300 0.040 0.000 0.845 275 R HN 0.354 nan 8.270 nan 0.000 0.430 276 V N 1.007 120.960 119.914 0.066 0.000 2.568 276 V HA -0.266 3.854 4.120 -0.001 0.000 0.253 276 V C 2.153 178.300 176.094 0.088 0.000 1.072 276 V CA 2.021 64.359 62.300 0.062 0.000 1.084 276 V CB -0.676 31.181 31.823 0.058 0.000 0.676 276 V HN 0.365 nan 8.190 nan 0.000 0.469 277 H N 1.167 120.235 119.070 -0.004 0.000 2.312 277 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 277 H C 2.249 177.575 175.328 -0.003 0.000 1.051 277 H CA 2.351 58.396 56.048 -0.006 0.000 1.227 277 H CB -0.396 29.361 29.762 -0.009 0.000 1.389 277 H HN 0.364 nan 8.280 nan 0.000 0.524 278 N N -0.652 118.021 118.700 -0.044 0.000 2.002 278 N HA -0.114 4.625 4.740 -0.001 0.000 0.199 278 N C 1.625 177.090 175.510 -0.074 0.000 1.067 278 N CA 2.180 55.163 53.050 -0.112 0.000 0.870 278 N CB -0.654 37.824 38.487 -0.015 0.000 1.073 278 N HN 0.619 nan 8.380 nan 0.000 0.432 279 G N -0.544 108.244 108.800 -0.020 0.000 4.314 279 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.166 279 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.166 279 G C -1.048 173.855 174.900 0.004 0.000 1.213 279 G CA -0.113 44.979 45.100 -0.014 0.000 1.027 279 G HN 0.345 nan 8.290 nan 0.000 0.352 280 E N 2.048 122.252 120.200 0.007 0.000 3.014 280 E HA 0.126 4.475 4.350 -0.001 0.000 0.293 280 E C -2.461 174.151 176.600 0.020 0.000 0.949 280 E CA -0.007 56.401 56.400 0.013 0.000 0.993 280 E CB -0.148 29.562 29.700 0.016 0.000 1.019 280 E HN 0.238 nan 8.360 nan 0.000 0.480 281 P HA 0.071 nan 4.420 nan 0.000 0.271 281 P C -2.267 175.055 177.300 0.036 0.000 1.216 281 P CA -0.972 62.144 63.100 0.026 0.000 0.776 281 P CB 0.126 31.839 31.700 0.022 0.000 0.881 282 P HA 0.126 nan 4.420 nan 0.000 0.275 282 P C -0.073 177.268 177.300 0.067 0.000 1.266 282 P CA -0.117 63.022 63.100 0.065 0.000 0.793 282 P CB 0.943 32.695 31.700 0.088 0.000 1.074 283 E N -0.752 119.500 120.200 0.088 0.000 2.359 283 E HA 0.224 4.574 4.350 -0.001 0.000 0.187 283 E C 0.091 176.744 176.600 0.089 0.000 1.081 283 E CA -0.247 56.201 56.400 0.081 0.000 0.929 283 E CB -0.067 29.686 29.700 0.089 0.000 1.086 283 E HN 0.384 nan 8.360 nan 0.000 0.462 284 A N 2.665 125.538 122.820 0.089 0.000 2.279 284 A HA 0.367 4.686 4.320 -0.001 0.000 0.306 284 A C -2.159 175.437 177.584 0.019 0.000 1.300 284 A CA -1.408 50.662 52.037 0.055 0.000 0.925 284 A CB 0.099 19.150 19.000 0.086 0.000 1.152 284 A HN -0.027 nan 8.150 nan 0.000 0.544 285 P HA 0.050 nan 4.420 nan 0.000 0.272 285 P C 0.276 177.575 177.300 -0.002 0.000 1.239 285 P CA 0.077 63.175 63.100 -0.004 0.000 0.807 285 P CB 0.260 31.951 31.700 -0.016 0.000 0.951 286 K N 0.000 120.401 120.400 0.001 0.000 2.780 286 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 286 K CA 0.000 56.289 56.287 0.004 0.000 0.838 286 K CB 0.000 32.501 32.500 0.002 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543