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 2v54_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRGALIVFEG LDKSGKTTQC MNIMESIPAN TIKYLNFPQR STVTGKMIDD DATA SEQUENCE YLTRKKTYND HIVNLLFCAN RWEFASFIQE QLEQGITLIV DRYAFSGVAY DATA SEQUENCE AAAKGASMTL SKSYESGLPK PDLVIFLESG SKEINRNVGE EIYEDVTFQQ DATA SEQUENCE KVLQEYKKMI EEGDIHWQII SSEFEEDVKK ELIKNIVIEA IHTVTGPVGQ DATA SEQUENCE LWM 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.569 174.600 -0.051 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 2 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 3 R N 1.918 122.387 120.500 -0.052 0.000 2.584 3 R HA 0.820 5.160 4.340 -0.001 0.000 0.253 3 R C 0.881 177.139 176.300 -0.071 0.000 1.251 3 R CA -0.589 55.478 56.100 -0.056 0.000 1.129 3 R CB -0.315 29.956 30.300 -0.049 0.000 1.239 3 R HN 0.603 nan 8.270 nan 0.000 0.595 4 G N -1.058 107.698 108.800 -0.072 0.000 2.539 4 G HA2 0.438 4.398 3.960 -0.001 0.000 0.258 4 G HA3 0.438 4.398 3.960 -0.001 0.000 0.258 4 G C -0.836 174.019 174.900 -0.075 0.000 1.202 4 G CA -0.632 44.420 45.100 -0.079 0.000 0.851 4 G HN 0.662 nan 8.290 nan 0.000 0.556 5 A N 0.751 123.527 122.820 -0.074 0.000 2.290 5 A HA 0.554 4.873 4.320 -0.001 0.000 0.310 5 A C -0.390 177.155 177.584 -0.065 0.000 1.202 5 A CA -0.548 51.450 52.037 -0.065 0.000 0.837 5 A CB 1.167 20.133 19.000 -0.056 0.000 1.139 5 A HN 0.868 nan 8.150 nan 0.000 0.509 6 L N 4.493 125.668 121.223 -0.080 0.000 2.282 6 L HA 0.508 4.848 4.340 -0.001 0.000 0.287 6 L C -0.763 176.041 176.870 -0.109 0.000 1.075 6 L CA 0.045 54.819 54.840 -0.110 0.000 0.839 6 L CB -0.257 41.712 42.059 -0.151 0.000 1.219 6 L HN 0.530 nan 8.230 nan 0.000 0.434 7 I N 5.916 126.445 120.570 -0.067 0.000 2.330 7 I HA 0.358 4.528 4.170 -0.001 0.000 0.289 7 I C -0.527 175.592 176.117 0.002 0.000 1.001 7 I CA -0.728 60.546 61.300 -0.042 0.000 1.193 7 I CB 1.616 39.632 38.000 0.028 0.000 1.345 7 I HN 0.217 nan 8.210 nan 0.000 0.461 8 V N 6.752 126.626 119.914 -0.066 0.000 2.483 8 V HA 0.411 4.530 4.120 -0.001 0.000 0.295 8 V C -0.448 175.678 176.094 0.053 0.000 1.035 8 V CA -0.507 61.815 62.300 0.036 0.000 0.896 8 V CB 1.802 33.628 31.823 0.005 0.000 0.986 8 V HN 0.341 nan 8.190 nan 0.000 0.447 9 F N 2.908 122.894 119.950 0.059 0.000 2.436 9 F HA 0.638 5.164 4.527 -0.001 0.000 0.340 9 F C 0.533 176.417 175.800 0.139 0.000 1.113 9 F CA -0.335 57.709 58.000 0.073 0.000 1.022 9 F CB 1.548 40.588 39.000 0.067 0.000 1.128 9 F HN 0.410 nan 8.300 nan 0.000 0.466 10 E N 0.931 121.277 120.200 0.245 0.000 2.423 10 E HA 0.830 5.179 4.350 -0.001 0.000 0.269 10 E C -0.436 176.102 176.600 -0.103 0.000 0.948 10 E CA -0.972 55.585 56.400 0.263 0.000 0.802 10 E CB 2.305 32.301 29.700 0.493 0.000 1.339 10 E HN 0.750 nan 8.360 nan 0.000 0.445 11 G N -0.064 108.601 108.800 -0.225 0.000 2.345 11 G HA2 0.145 4.104 3.960 -0.001 0.000 0.310 11 G HA3 0.145 4.104 3.960 -0.001 0.000 0.310 11 G C -0.945 173.941 174.900 -0.023 0.000 1.476 11 G CA -0.953 43.782 45.100 -0.608 0.000 0.978 11 G HN 0.264 nan 8.290 nan 0.000 0.656 12 L N -0.097 121.124 121.223 -0.004 0.000 2.456 12 L HA 0.272 4.611 4.340 -0.001 0.000 0.246 12 L C 0.774 177.781 176.870 0.229 0.000 1.238 12 L CA -0.263 54.721 54.840 0.241 0.000 0.826 12 L CB 0.145 42.305 42.059 0.168 0.000 1.150 12 L HN 0.584 nan 8.230 nan 0.000 0.514 13 D N 0.323 120.897 120.400 0.289 0.000 2.382 13 D HA 0.094 4.734 4.640 -0.001 0.000 0.245 13 D C -0.045 176.343 176.300 0.147 0.000 1.120 13 D CA 0.070 54.211 54.000 0.236 0.000 0.890 13 D CB 0.385 41.352 40.800 0.278 0.000 1.201 13 D HN 0.314 nan 8.370 nan 0.000 0.433 14 K N 0.451 120.918 120.400 0.112 0.000 3.230 14 K HA -0.161 4.158 4.320 -0.001 0.000 0.285 14 K C 0.736 177.365 176.600 0.050 0.000 1.196 14 K CA 0.888 57.220 56.287 0.075 0.000 0.838 14 K CB -2.433 30.113 32.500 0.076 0.000 1.262 14 K HN 0.532 nan 8.250 nan 0.000 0.492 15 S N -1.316 114.406 115.700 0.037 0.000 2.524 15 S HA 0.297 4.767 4.470 -0.001 0.000 0.216 15 S C 1.288 175.889 174.600 0.001 0.000 0.987 15 S CA 0.966 59.162 58.200 -0.007 0.000 0.909 15 S CB 0.723 63.874 63.200 -0.081 0.000 0.781 15 S HN 1.042 nan 8.310 nan 0.000 0.521 16 G N 1.415 110.227 108.800 0.021 0.000 2.131 16 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.201 16 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.201 16 G C 0.642 175.558 174.900 0.026 0.000 1.000 16 G CA 0.312 45.425 45.100 0.021 0.000 0.680 16 G HN 0.479 nan 8.290 nan 0.000 0.514 17 K N -0.332 120.092 120.400 0.040 0.000 1.985 17 K HA -0.079 4.241 4.320 -0.001 0.000 0.210 17 K C 2.669 179.234 176.600 -0.058 0.000 1.047 17 K CA 2.013 58.332 56.287 0.054 0.000 0.932 17 K CB -0.410 32.154 32.500 0.108 0.000 0.716 17 K HN 0.334 nan 8.250 nan 0.000 0.439 18 T N 0.915 115.454 114.554 -0.024 0.000 2.665 18 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 18 T C 1.951 176.565 174.700 -0.143 0.000 1.035 18 T CA 2.037 64.098 62.100 -0.066 0.000 1.151 18 T CB -0.569 68.287 68.868 -0.020 0.000 0.862 18 T HN 0.322 nan 8.240 nan 0.000 0.438 19 T N 2.166 116.666 114.554 -0.090 0.000 2.684 19 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 19 T C 2.150 176.784 174.700 -0.111 0.000 1.036 19 T CA 1.050 63.097 62.100 -0.088 0.000 1.148 19 T CB -0.288 68.556 68.868 -0.040 0.000 0.863 19 T HN 0.277 nan 8.240 nan 0.000 0.436 20 Q N 0.279 120.019 119.800 -0.101 0.000 2.119 20 Q HA -0.005 4.334 4.340 -0.001 0.000 0.201 20 Q C 2.749 178.586 176.000 -0.271 0.000 0.972 20 Q CA 0.841 56.590 55.803 -0.089 0.000 0.847 20 Q CB -1.175 27.614 28.738 0.085 0.000 0.903 20 Q HN 0.547 nan 8.270 nan 0.000 0.433 21 C N 0.294 119.287 119.300 -0.511 0.000 2.413 21 C HA -0.102 4.357 4.460 -0.001 0.000 0.277 21 C C 2.624 177.394 174.990 -0.367 0.000 1.265 21 C CA 0.614 59.279 59.018 -0.588 0.000 1.752 21 C CB -0.699 26.773 27.740 -0.447 0.000 1.998 21 C HN 0.471 nan 8.230 nan 0.000 0.489 22 M N 0.676 120.073 119.600 -0.338 0.000 2.236 22 M HA -0.021 4.458 4.480 -0.001 0.000 0.266 22 M C 1.772 177.969 176.300 -0.171 0.000 1.070 22 M CA 1.277 56.403 55.300 -0.289 0.000 1.137 22 M CB -1.624 30.817 32.600 -0.265 0.000 1.378 22 M HN 0.364 nan 8.290 nan 0.000 0.426 23 N N 0.921 119.542 118.700 -0.131 0.000 2.149 23 N HA -0.097 4.642 4.740 -0.001 0.000 0.188 23 N C 1.662 177.141 175.510 -0.051 0.000 1.019 23 N CA 1.150 54.157 53.050 -0.072 0.000 0.857 23 N CB -0.244 38.219 38.487 -0.040 0.000 0.997 23 N HN 0.266 nan 8.380 nan 0.000 0.426 24 I N 0.411 120.948 120.570 -0.055 0.000 2.353 24 I HA -0.108 4.062 4.170 -0.001 0.000 0.248 24 I C 1.658 177.761 176.117 -0.023 0.000 1.119 24 I CA 0.816 62.111 61.300 -0.009 0.000 1.417 24 I CB -0.551 37.470 38.000 0.035 0.000 1.078 24 I HN 0.137 nan 8.210 nan 0.000 0.421 25 M N 0.122 119.682 119.600 -0.067 0.000 2.460 25 M HA -0.122 4.358 4.480 -0.001 0.000 0.263 25 M C 1.902 178.173 176.300 -0.047 0.000 1.071 25 M CA 1.258 56.522 55.300 -0.060 0.000 1.096 25 M CB -0.970 31.560 32.600 -0.117 0.000 1.408 25 M HN 0.304 nan 8.290 nan 0.000 0.463 26 E N -0.419 119.751 120.200 -0.050 0.000 2.216 26 E HA -0.002 4.348 4.350 -0.001 0.000 0.192 26 E C 1.597 178.185 176.600 -0.020 0.000 0.973 26 E CA 1.023 57.401 56.400 -0.037 0.000 0.851 26 E CB 0.114 29.788 29.700 -0.043 0.000 0.804 26 E HN 0.497 nan 8.360 nan 0.000 0.477 27 S N 0.359 116.051 115.700 -0.013 0.000 2.634 27 S HA 0.215 4.685 4.470 -0.001 0.000 0.221 27 S C 0.596 175.202 174.600 0.009 0.000 0.952 27 S CA -0.163 58.036 58.200 -0.002 0.000 0.930 27 S CB -0.163 63.038 63.200 0.001 0.000 0.780 27 S HN 0.031 nan 8.310 nan 0.000 0.498 28 I N 2.048 122.624 120.570 0.010 0.000 2.569 28 I HA 0.346 4.515 4.170 -0.001 0.000 0.290 28 I C -2.591 173.535 176.117 0.016 0.000 1.088 28 I CA -2.781 58.532 61.300 0.021 0.000 1.047 28 I CB 2.314 40.333 38.000 0.032 0.000 1.237 28 I HN -0.144 nan 8.210 nan 0.000 0.421 29 P HA -0.131 nan 4.420 nan 0.000 0.238 29 P C 0.851 178.158 177.300 0.012 0.000 1.090 29 P CA 0.312 63.421 63.100 0.015 0.000 0.944 29 P CB 0.298 32.010 31.700 0.020 0.000 0.881 30 A N 4.144 126.969 122.820 0.008 0.000 2.117 30 A HA -0.300 4.019 4.320 -0.001 0.000 0.224 30 A C 2.237 179.829 177.584 0.013 0.000 1.167 30 A CA 1.961 54.004 52.037 0.009 0.000 0.664 30 A CB -0.859 18.144 19.000 0.005 0.000 0.811 30 A HN 0.567 nan 8.150 nan 0.000 0.470 31 N N -0.218 118.489 118.700 0.011 0.000 2.109 31 N HA -0.118 4.622 4.740 -0.001 0.000 0.188 31 N C 1.470 176.984 175.510 0.007 0.000 1.034 31 N CA 2.096 55.152 53.050 0.010 0.000 0.846 31 N CB -0.301 38.191 38.487 0.008 0.000 1.010 31 N HN 0.525 nan 8.380 nan 0.000 0.425 32 T N -0.900 113.656 114.554 0.003 0.000 3.317 32 T HA 0.317 4.667 4.350 -0.001 0.000 0.250 32 T C 0.817 175.512 174.700 -0.007 0.000 1.106 32 T CA -0.121 61.974 62.100 -0.008 0.000 0.986 32 T CB -0.153 68.706 68.868 -0.015 0.000 1.010 32 T HN 0.220 nan 8.240 nan 0.000 0.560 33 I N 0.151 120.725 120.570 0.008 0.000 2.607 33 I HA 0.519 4.688 4.170 -0.001 0.000 0.290 33 I C -1.609 174.531 176.117 0.037 0.000 1.129 33 I CA -1.034 60.277 61.300 0.018 0.000 1.042 33 I CB 2.127 40.141 38.000 0.023 0.000 1.242 33 I HN -0.060 nan 8.210 nan 0.000 0.421 34 K N 5.810 126.241 120.400 0.051 0.000 2.426 34 K HA 0.352 4.672 4.320 -0.001 0.000 0.251 34 K C -1.798 174.872 176.600 0.116 0.000 0.941 34 K CA -0.770 55.569 56.287 0.088 0.000 0.808 34 K CB 2.751 35.314 32.500 0.104 0.000 1.265 34 K HN 0.427 nan 8.250 nan 0.000 0.432 35 Y N 2.505 122.790 120.300 -0.025 0.000 2.323 35 Y HA 0.465 5.015 4.550 -0.001 0.000 0.331 35 Y C -1.209 174.628 175.900 -0.106 0.000 1.092 35 Y CA -0.755 57.303 58.100 -0.070 0.000 1.150 35 Y CB 0.771 39.175 38.460 -0.092 0.000 1.200 35 Y HN 0.413 nan 8.280 nan 0.000 0.472 36 L N 6.849 127.623 121.223 -0.749 0.000 2.406 36 L HA 0.385 4.724 4.340 -0.001 0.000 0.272 36 L C -1.449 174.744 176.870 -1.129 0.000 0.980 36 L CA -0.703 53.650 54.840 -0.813 0.000 0.831 36 L CB 1.417 43.174 42.059 -0.504 0.000 1.253 36 L HN 0.714 nan 8.230 nan 0.000 0.406 37 N N 4.075 122.116 118.700 -1.098 0.000 2.408 37 N HA 0.465 5.204 4.740 -0.001 0.000 0.280 37 N C -1.606 173.492 175.510 -0.686 0.000 1.002 37 N CA -0.046 52.546 53.050 -0.765 0.000 0.907 37 N CB 0.902 39.131 38.487 -0.429 0.000 1.161 37 N HN 0.262 nan 8.380 nan 0.000 0.488 38 F N 3.795 123.678 119.950 -0.112 0.000 2.458 38 F HA 0.462 4.988 4.527 -0.002 0.000 0.336 38 F C -1.569 174.269 175.800 0.063 0.000 1.114 38 F CA -1.976 56.012 58.000 -0.020 0.000 0.987 38 F CB 2.141 41.155 39.000 0.023 0.000 1.130 38 F HN 0.339 nan 8.300 nan 0.000 0.458 39 P HA -0.054 nan 4.420 nan 0.000 0.271 39 P C -1.018 176.371 177.300 0.149 0.000 1.226 39 P CA -0.335 62.990 63.100 0.376 0.000 0.765 39 P CB 1.183 33.112 31.700 0.382 0.000 0.835 40 Q N 3.989 123.845 119.800 0.094 0.000 2.409 40 Q HA 0.024 4.363 4.340 -0.001 0.000 0.240 40 Q C 0.699 176.700 176.000 0.002 0.000 1.226 40 Q CA 0.435 56.135 55.803 -0.171 0.000 0.895 40 Q CB -0.197 28.226 28.738 -0.524 0.000 1.491 40 Q HN 0.267 nan 8.270 nan 0.000 0.509 41 R N 1.591 122.090 120.500 -0.003 0.000 2.366 41 R HA -0.038 4.302 4.340 -0.001 0.000 0.201 41 R C 1.173 177.491 176.300 0.030 0.000 1.057 41 R CA 0.827 56.944 56.100 0.029 0.000 1.086 41 R CB -0.013 30.303 30.300 0.027 0.000 0.914 41 R HN 0.692 nan 8.270 nan 0.000 0.476 42 S N -0.932 114.789 115.700 0.035 0.000 2.548 42 S HA -0.030 4.440 4.470 -0.001 0.000 0.215 42 S C 1.060 175.704 174.600 0.073 0.000 0.976 42 S CA -0.004 58.223 58.200 0.045 0.000 0.908 42 S CB 0.138 63.359 63.200 0.034 0.000 0.781 42 S HN 0.265 nan 8.310 nan 0.000 0.519 43 T N -1.342 113.277 114.554 0.109 0.000 2.897 43 T HA 0.559 4.908 4.350 -0.001 0.000 0.278 43 T C 1.319 176.051 174.700 0.054 0.000 0.981 43 T CA -0.361 61.796 62.100 0.095 0.000 0.973 43 T CB 1.124 70.080 68.868 0.146 0.000 1.092 43 T HN -0.084 nan 8.240 nan 0.000 0.543 44 V N 1.543 121.476 119.914 0.032 0.000 2.295 44 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 44 V C 3.235 179.331 176.094 0.003 0.000 1.049 44 V CA 2.587 64.896 62.300 0.015 0.000 1.024 44 V CB -1.581 30.245 31.823 0.005 0.000 0.648 44 V HN 1.166 nan 8.190 nan 0.000 0.447 45 T N -1.301 113.252 114.554 -0.002 0.000 2.788 45 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 45 T C 1.983 176.658 174.700 -0.041 0.000 1.044 45 T CA 1.499 63.572 62.100 -0.044 0.000 1.139 45 T CB -0.816 68.033 68.868 -0.032 0.000 0.867 45 T HN 0.471 nan 8.240 nan 0.000 0.454 46 G N 1.766 110.583 108.800 0.028 0.000 2.418 46 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.217 46 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.217 46 G C 1.744 176.653 174.900 0.015 0.000 1.158 46 G CA 0.593 45.718 45.100 0.041 0.000 0.771 46 G HN 0.533 nan 8.290 nan 0.000 0.545 47 K N -0.286 120.125 120.400 0.018 0.000 2.155 47 K HA 0.126 4.445 4.320 -0.001 0.000 0.203 47 K C 2.586 179.204 176.600 0.029 0.000 1.052 47 K CA 0.703 57.005 56.287 0.024 0.000 0.948 47 K CB -0.189 32.328 32.500 0.028 0.000 0.728 47 K HN 0.341 nan 8.250 nan 0.000 0.448 48 M N 0.542 120.146 119.600 0.006 0.000 2.175 48 M HA -0.091 4.388 4.480 -0.001 0.000 0.264 48 M C 2.162 178.470 176.300 0.014 0.000 1.063 48 M CA 1.412 56.732 55.300 0.034 0.000 1.119 48 M CB -0.323 32.229 32.600 -0.080 0.000 1.377 48 M HN 0.071 nan 8.290 nan 0.000 0.415 49 I N 0.218 120.725 120.570 -0.105 0.000 2.226 49 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 49 I C 1.973 178.102 176.117 0.020 0.000 1.100 49 I CA 1.454 62.653 61.300 -0.168 0.000 1.374 49 I CB -0.480 37.318 38.000 -0.336 0.000 1.057 49 I HN 0.276 nan 8.210 nan 0.000 0.413 50 D N 0.937 121.357 120.400 0.034 0.000 2.144 50 D HA -0.209 4.430 4.640 -0.001 0.000 0.199 50 D C 1.690 178.024 176.300 0.056 0.000 0.984 50 D CA 1.247 55.279 54.000 0.053 0.000 0.834 50 D CB 0.048 40.873 40.800 0.042 0.000 0.955 50 D HN 0.208 nan 8.370 nan 0.000 0.465 51 D N -1.078 119.371 120.400 0.082 0.000 2.219 51 D HA -0.158 4.481 4.640 -0.001 0.000 0.205 51 D C 1.535 177.894 176.300 0.099 0.000 0.970 51 D CA 0.563 54.612 54.000 0.080 0.000 0.851 51 D CB -0.277 40.585 40.800 0.104 0.000 0.943 51 D HN 0.396 nan 8.370 nan 0.000 0.488 52 Y N 1.302 121.630 120.300 0.046 0.000 2.206 52 Y HA -0.031 4.518 4.550 -0.002 0.000 0.292 52 Y C 2.109 177.973 175.900 -0.060 0.000 1.123 52 Y CA 1.042 59.163 58.100 0.034 0.000 1.142 52 Y CB -0.380 38.130 38.460 0.083 0.000 1.006 52 Y HN -0.145 nan 8.280 nan 0.000 0.518 53 L N -0.153 121.011 121.223 -0.098 0.000 2.083 53 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 53 L C 2.155 178.898 176.870 -0.211 0.000 1.083 53 L CA 1.999 56.713 54.840 -0.211 0.000 0.752 53 L CB -0.937 41.118 42.059 -0.006 0.000 0.899 53 L HN 0.404 nan 8.230 nan 0.000 0.433 54 T N -3.708 110.772 114.554 -0.123 0.000 3.188 54 T HA 0.144 4.493 4.350 -0.001 0.000 0.250 54 T C 0.904 175.532 174.700 -0.119 0.000 1.077 54 T CA -0.415 61.627 62.100 -0.097 0.000 0.967 54 T CB -0.006 68.835 68.868 -0.044 0.000 1.006 54 T HN 0.318 nan 8.240 nan 0.000 0.552 55 R N 0.144 120.532 120.500 -0.186 0.000 3.878 55 R HA -0.167 4.173 4.340 -0.001 0.000 0.330 55 R C 0.894 177.131 176.300 -0.105 0.000 1.186 55 R CA 1.111 57.105 56.100 -0.177 0.000 0.885 55 R CB -1.922 28.283 30.300 -0.158 0.000 1.377 55 R HN 0.464 nan 8.270 nan 0.000 0.523 56 K N 0.796 121.153 120.400 -0.071 0.000 2.305 56 K HA 0.053 4.372 4.320 -0.001 0.000 0.199 56 K C 0.377 176.943 176.600 -0.057 0.000 1.047 56 K CA 0.909 57.167 56.287 -0.047 0.000 0.976 56 K CB 0.209 32.697 32.500 -0.021 0.000 0.765 56 K HN 0.189 nan 8.250 nan 0.000 0.474 57 K N 0.246 120.611 120.400 -0.059 0.000 2.536 57 K HA 0.213 4.532 4.320 -0.001 0.000 0.269 57 K C -1.002 175.516 176.600 -0.136 0.000 0.965 57 K CA -0.681 55.522 56.287 -0.140 0.000 0.860 57 K CB 2.316 34.709 32.500 -0.179 0.000 1.423 57 K HN -0.074 nan 8.250 nan 0.000 0.438 58 T N -1.419 112.966 114.554 -0.281 0.000 2.924 58 T HA 0.708 5.057 4.350 -0.001 0.000 0.291 58 T C -1.007 173.452 174.700 -0.402 0.000 1.045 58 T CA -0.769 61.270 62.100 -0.101 0.000 1.015 58 T CB 0.740 69.594 68.868 -0.023 0.000 1.103 58 T HN 0.471 nan 8.240 nan 0.000 0.496 59 Y N -0.776 119.580 120.300 0.093 0.000 2.638 59 Y HA 0.476 5.024 4.550 -0.002 0.000 0.335 59 Y C 0.008 175.885 175.900 -0.039 0.000 1.155 59 Y CA -1.497 56.585 58.100 -0.031 0.000 1.046 59 Y CB 1.356 39.735 38.460 -0.135 0.000 1.303 59 Y HN 0.568 nan 8.280 nan 0.000 0.460 60 N N 1.262 120.033 118.700 0.119 0.000 2.381 60 N HA -0.012 4.728 4.740 -0.001 0.000 0.241 60 N C 0.421 175.949 175.510 0.030 0.000 1.279 60 N CA 0.155 53.231 53.050 0.043 0.000 0.896 60 N CB 0.524 39.011 38.487 -0.002 0.000 1.118 60 N HN 0.673 nan 8.380 nan 0.000 0.438 61 D N 0.207 120.623 120.400 0.028 0.000 2.133 61 D HA -0.164 4.476 4.640 -0.001 0.000 0.195 61 D C 1.395 177.788 176.300 0.155 0.000 0.997 61 D CA 1.462 55.518 54.000 0.094 0.000 0.840 61 D CB -0.197 40.678 40.800 0.125 0.000 0.947 61 D HN 0.609 nan 8.370 nan 0.000 0.452 62 H N -0.178 118.896 119.070 0.008 0.000 2.353 62 H HA -0.045 4.510 4.556 -0.001 0.000 0.300 62 H C 2.300 177.582 175.328 -0.077 0.000 1.090 62 H CA 0.468 56.499 56.048 -0.027 0.000 1.327 62 H CB 0.139 29.889 29.762 -0.020 0.000 1.383 62 H HN 0.127 nan 8.280 nan 0.000 0.508 63 I N 0.601 121.200 120.570 0.049 0.000 2.252 63 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 63 I C 2.774 178.768 176.117 -0.205 0.000 1.102 63 I CA 0.959 62.209 61.300 -0.083 0.000 1.385 63 I CB -0.236 37.726 38.000 -0.063 0.000 1.064 63 I HN 0.184 nan 8.210 nan 0.000 0.414 64 V N -0.786 118.992 119.914 -0.227 0.000 2.343 64 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 64 V C 1.878 177.926 176.094 -0.075 0.000 1.051 64 V CA 2.258 64.347 62.300 -0.351 0.000 1.036 64 V CB -1.226 30.280 31.823 -0.527 0.000 0.654 64 V HN 0.457 nan 8.190 nan 0.000 0.451 65 N N 0.607 119.348 118.700 0.067 0.000 2.069 65 N HA -0.187 4.553 4.740 -0.001 0.000 0.191 65 N C 1.976 177.509 175.510 0.038 0.000 1.031 65 N CA 1.764 54.899 53.050 0.142 0.000 0.852 65 N CB -0.313 38.211 38.487 0.062 0.000 1.018 65 N HN 0.589 nan 8.380 nan 0.000 0.423 66 L N 1.257 122.423 121.223 -0.094 0.000 2.083 66 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 66 L C 1.926 178.734 176.870 -0.103 0.000 1.083 66 L CA 1.000 55.750 54.840 -0.149 0.000 0.752 66 L CB -0.094 41.850 42.059 -0.191 0.000 0.899 66 L HN 0.191 nan 8.230 nan 0.000 0.433 67 L N -1.408 119.712 121.223 -0.172 0.000 2.027 67 L HA -0.203 4.137 4.340 -0.001 0.000 0.206 67 L C 2.471 179.271 176.870 -0.117 0.000 1.074 67 L CA 1.159 55.869 54.840 -0.217 0.000 0.745 67 L CB -0.681 41.126 42.059 -0.420 0.000 0.898 67 L HN 0.174 nan 8.230 nan 0.000 0.433 68 F N -0.384 119.532 119.950 -0.057 0.000 2.095 68 F HA -0.307 4.220 4.527 0.001 0.000 0.298 68 F C 2.839 178.610 175.800 -0.049 0.000 1.104 68 F CA 1.618 59.601 58.000 -0.027 0.000 1.232 68 F CB -1.081 37.910 39.000 -0.015 0.000 0.987 68 F HN 0.200 nan 8.300 nan 0.000 0.475 69 C N -0.108 119.293 119.300 0.170 0.000 2.436 69 C HA -0.079 4.380 4.460 -0.001 0.000 0.277 69 C C 3.098 178.220 174.990 0.219 0.000 1.241 69 C CA 1.293 60.389 59.018 0.131 0.000 1.721 69 C CB -1.500 26.322 27.740 0.136 0.000 2.043 69 C HN 0.472 nan 8.230 nan 0.000 0.472 70 A N 0.351 123.275 122.820 0.173 0.000 1.933 70 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 70 A C 2.175 179.878 177.584 0.199 0.000 1.175 70 A CA 1.920 54.075 52.037 0.196 0.000 0.628 70 A CB -1.053 17.984 19.000 0.061 0.000 0.814 70 A HN 0.827 nan 8.150 nan 0.000 0.444 71 N N -0.270 118.521 118.700 0.151 0.000 2.149 71 N HA -0.190 4.549 4.740 -0.001 0.000 0.188 71 N C 1.968 177.658 175.510 0.299 0.000 1.019 71 N CA 1.455 54.644 53.050 0.232 0.000 0.857 71 N CB -0.155 38.463 38.487 0.219 0.000 0.997 71 N HN 0.546 nan 8.380 nan 0.000 0.426 72 R N -0.715 119.768 120.500 -0.028 0.000 2.073 72 R HA -0.084 4.256 4.340 -0.001 0.000 0.229 72 R C 2.094 178.351 176.300 -0.071 0.000 1.120 72 R CA 1.371 57.234 56.100 -0.396 0.000 0.967 72 R CB -0.352 29.404 30.300 -0.906 0.000 0.862 72 R HN 0.349 nan 8.270 nan 0.000 0.436 73 W N 1.714 123.015 121.300 0.001 0.000 2.364 73 W HA -0.144 4.515 4.660 -0.001 0.000 0.281 73 W C 1.839 178.388 176.519 0.050 0.000 1.219 73 W CA 0.866 58.229 57.345 0.030 0.000 1.220 73 W CB 0.021 29.482 29.460 0.002 0.000 1.127 73 W HN 0.204 nan 8.180 nan 0.000 0.556 74 E N -1.009 119.341 120.200 0.251 0.000 2.204 74 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 74 E C 1.032 177.489 176.600 -0.238 0.000 0.990 74 E CA 0.865 57.244 56.400 -0.034 0.000 0.821 74 E CB -0.417 29.177 29.700 -0.178 0.000 0.750 74 E HN 0.345 nan 8.360 nan 0.000 0.477 75 F N -0.546 119.531 119.950 0.213 0.000 2.653 75 F HA 0.327 4.853 4.527 -0.001 0.000 0.304 75 F C 1.841 177.804 175.800 0.272 0.000 1.092 75 F CA -0.126 58.029 58.000 0.258 0.000 1.279 75 F CB 0.271 39.469 39.000 0.329 0.000 1.044 75 F HN -0.061 nan 8.300 nan 0.000 0.564 76 A N -0.419 122.572 122.820 0.286 0.000 1.940 76 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 76 A C 2.401 180.104 177.584 0.198 0.000 1.176 76 A CA 2.295 54.435 52.037 0.172 0.000 0.631 76 A CB -0.791 18.282 19.000 0.123 0.000 0.814 76 A HN 0.278 nan 8.150 nan 0.000 0.446 77 S N -1.575 114.254 115.700 0.214 0.000 2.371 77 S HA -0.030 4.439 4.470 -0.001 0.000 0.224 77 S C 1.610 176.321 174.600 0.185 0.000 1.029 77 S CA 1.066 59.367 58.200 0.168 0.000 0.978 77 S CB -0.459 62.825 63.200 0.139 0.000 0.833 77 S HN 0.619 nan 8.310 nan 0.000 0.466 78 F N 2.713 122.729 119.950 0.110 0.000 2.043 78 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 78 F C 1.840 177.709 175.800 0.114 0.000 1.121 78 F CA 1.438 59.514 58.000 0.126 0.000 1.199 78 F CB -0.603 38.532 39.000 0.225 0.000 0.968 78 F HN 0.121 nan 8.300 nan 0.000 0.478 79 I N 0.270 120.975 120.570 0.225 0.000 2.087 79 I HA -0.421 3.749 4.170 -0.001 0.000 0.240 79 I C 2.596 178.672 176.117 -0.067 0.000 1.054 79 I CA 2.173 63.503 61.300 0.050 0.000 1.311 79 I CB -0.862 37.239 38.000 0.168 0.000 1.024 79 I HN 0.308 nan 8.210 nan 0.000 0.402 80 Q N 0.729 120.528 119.800 -0.003 0.000 2.181 80 Q HA -0.295 4.045 4.340 -0.001 0.000 0.205 80 Q C 1.968 177.932 176.000 -0.060 0.000 0.980 80 Q CA 2.010 57.800 55.803 -0.021 0.000 0.862 80 Q CB -0.023 28.727 28.738 0.020 0.000 0.905 80 Q HN 0.380 nan 8.270 nan 0.000 0.429 81 E N -0.582 119.565 120.200 -0.088 0.000 2.152 81 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 81 E C 1.820 178.318 176.600 -0.170 0.000 0.983 81 E CA 1.112 57.448 56.400 -0.107 0.000 0.818 81 E CB 0.091 29.738 29.700 -0.088 0.000 0.758 81 E HN 0.364 nan 8.360 nan 0.000 0.467 82 Q N -0.033 119.595 119.800 -0.286 0.000 2.083 82 Q HA -0.034 4.306 4.340 -0.001 0.000 0.198 82 Q C 2.396 178.296 176.000 -0.168 0.000 0.969 82 Q CA 0.899 56.528 55.803 -0.290 0.000 0.838 82 Q CB -0.216 28.244 28.738 -0.463 0.000 0.900 82 Q HN 0.383 nan 8.270 nan 0.000 0.436 83 L N 0.622 121.762 121.223 -0.139 0.000 2.017 83 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 83 L C 2.154 178.977 176.870 -0.078 0.000 1.073 83 L CA 1.399 56.181 54.840 -0.096 0.000 0.745 83 L CB -0.479 41.532 42.059 -0.080 0.000 0.894 83 L HN 0.245 nan 8.230 nan 0.000 0.432 84 E N -0.473 119.685 120.200 -0.070 0.000 2.268 84 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 84 E C 1.721 178.290 176.600 -0.052 0.000 0.995 84 E CA 0.468 56.837 56.400 -0.052 0.000 0.836 84 E CB 0.029 29.705 29.700 -0.040 0.000 0.763 84 E HN 0.406 nan 8.360 nan 0.000 0.491 85 Q N -0.388 119.373 119.800 -0.065 0.000 2.322 85 Q HA 0.062 4.401 4.340 -0.001 0.000 0.203 85 Q C 1.047 177.016 176.000 -0.053 0.000 0.923 85 Q CA 0.658 56.428 55.803 -0.055 0.000 0.949 85 Q CB 0.891 29.591 28.738 -0.062 0.000 1.039 85 Q HN 0.452 nan 8.270 nan 0.000 0.496 86 G N 0.802 109.568 108.800 -0.058 0.000 2.176 86 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.253 86 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.253 86 G C 0.292 175.155 174.900 -0.062 0.000 0.979 86 G CA -0.066 45.000 45.100 -0.056 0.000 0.641 86 G HN 0.374 nan 8.290 nan 0.000 0.530 87 I N 1.688 122.216 120.570 -0.071 0.000 2.428 87 I HA 0.311 4.480 4.170 -0.001 0.000 0.289 87 I C 0.611 176.686 176.117 -0.071 0.000 1.019 87 I CA -0.181 61.078 61.300 -0.067 0.000 1.351 87 I CB 1.396 39.350 38.000 -0.077 0.000 1.412 87 I HN -0.007 nan 8.210 nan 0.000 0.513 88 T N 7.378 121.900 114.554 -0.052 0.000 2.806 88 T HA 0.481 4.830 4.350 -0.001 0.000 0.290 88 T C -0.132 174.553 174.700 -0.024 0.000 0.966 88 T CA -0.388 61.685 62.100 -0.045 0.000 1.060 88 T CB 0.578 69.423 68.868 -0.039 0.000 0.927 88 T HN 0.269 nan 8.240 nan 0.000 0.485 89 L N 4.694 125.900 121.223 -0.029 0.000 2.287 89 L HA 0.496 4.835 4.340 -0.001 0.000 0.287 89 L C -0.353 176.524 176.870 0.012 0.000 1.022 89 L CA -0.967 53.865 54.840 -0.014 0.000 0.814 89 L CB 1.157 43.194 42.059 -0.037 0.000 1.217 89 L HN 0.403 nan 8.230 nan 0.000 0.420 90 I N 4.932 125.531 120.570 0.048 0.000 2.307 90 I HA 0.251 4.420 4.170 -0.001 0.000 0.289 90 I C -0.062 176.067 176.117 0.021 0.000 1.021 90 I CA -0.385 60.982 61.300 0.113 0.000 1.224 90 I CB 1.390 39.482 38.000 0.154 0.000 1.376 90 I HN 0.170 nan 8.210 nan 0.000 0.470 91 V N 5.467 125.405 119.914 0.040 0.000 2.357 91 V HA 0.246 4.365 4.120 -0.001 0.000 0.284 91 V C 0.209 176.346 176.094 0.072 0.000 1.018 91 V CA -0.767 61.502 62.300 -0.052 0.000 0.841 91 V CB 1.974 33.779 31.823 -0.031 0.000 0.991 91 V HN 0.564 nan 8.190 nan 0.000 0.437 92 D N 6.157 126.513 120.400 -0.074 0.000 2.374 92 D HA 0.288 4.927 4.640 -0.001 0.000 0.240 92 D C 0.350 176.757 176.300 0.177 0.000 1.229 92 D CA 0.099 54.144 54.000 0.074 0.000 0.895 92 D CB 0.054 40.869 40.800 0.025 0.000 1.046 92 D HN 0.563 nan 8.370 nan 0.000 0.498 93 R N 1.268 121.946 120.500 0.297 0.000 1.008 93 R HA -0.252 4.088 4.340 -0.001 0.000 0.429 93 R C -1.391 175.189 176.300 0.466 0.000 1.364 93 R CA 0.324 56.638 56.100 0.357 0.000 1.225 93 R CB -0.802 29.664 30.300 0.276 0.000 3.501 93 R HN 0.585 nan 8.270 nan 0.000 0.510 94 Y N -0.021 120.380 120.300 0.168 0.000 3.133 94 Y HA 0.518 5.068 4.550 -0.000 0.000 0.279 94 Y C 0.773 176.541 175.900 -0.221 0.000 1.930 94 Y CA 0.399 58.461 58.100 -0.064 0.000 1.059 94 Y CB 0.053 38.462 38.460 -0.085 0.000 1.966 94 Y HN 0.566 nan 8.280 nan 0.000 0.435 95 A N 0.526 122.794 122.820 -0.921 0.000 1.986 95 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 95 A C 1.695 179.109 177.584 -0.282 0.000 1.171 95 A CA 2.294 53.884 52.037 -0.744 0.000 0.640 95 A CB -1.230 17.178 19.000 -0.986 0.000 0.811 95 A HN 0.547 nan 8.150 nan 0.000 0.451 96 F N 0.473 120.573 119.950 0.250 0.000 2.186 96 F HA -0.098 4.428 4.527 -0.000 0.000 0.299 96 F C 2.748 178.742 175.800 0.323 0.000 1.090 96 F CA 1.191 59.451 58.000 0.434 0.000 1.307 96 F CB -1.035 38.337 39.000 0.619 0.000 1.019 96 F HN 0.112 nan 8.300 nan 0.000 0.489 97 S N 0.246 116.203 115.700 0.428 0.000 2.368 97 S HA -0.122 4.348 4.470 -0.001 0.000 0.225 97 S C 2.540 177.227 174.600 0.145 0.000 1.030 97 S CA 1.196 59.601 58.200 0.342 0.000 0.999 97 S CB -1.141 62.195 63.200 0.226 0.000 0.844 97 S HN 0.499 nan 8.310 nan 0.000 0.459 98 G N 1.429 110.234 108.800 0.009 0.000 2.459 98 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 98 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 98 G C 1.459 176.386 174.900 0.045 0.000 1.183 98 G CA 1.252 46.331 45.100 -0.036 0.000 0.776 98 G HN 0.434 nan 8.290 nan 0.000 0.552 99 V N 1.431 121.399 119.914 0.089 0.000 2.358 99 V HA -0.047 4.072 4.120 -0.001 0.000 0.246 99 V C 3.308 179.389 176.094 -0.022 0.000 1.047 99 V CA 1.906 64.241 62.300 0.059 0.000 1.035 99 V CB -0.804 31.077 31.823 0.097 0.000 0.658 99 V HN 0.491 nan 8.190 nan 0.000 0.452 100 A N -0.905 121.862 122.820 -0.088 0.000 1.877 100 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 100 A C 2.063 179.432 177.584 -0.358 0.000 1.186 100 A CA 1.923 53.747 52.037 -0.356 0.000 0.620 100 A CB -0.729 17.732 19.000 -0.898 0.000 0.822 100 A HN 0.574 nan 8.150 nan 0.000 0.443 101 Y N -0.451 119.703 120.300 -0.243 0.000 2.337 101 Y HA 0.107 4.656 4.550 -0.001 0.000 0.293 101 Y C 2.822 178.676 175.900 -0.077 0.000 1.123 101 Y CA 0.624 58.603 58.100 -0.202 0.000 1.201 101 Y CB -0.327 37.983 38.460 -0.249 0.000 1.011 101 Y HN 0.325 nan 8.280 nan 0.000 0.545 102 A N -0.001 122.878 122.820 0.099 0.000 1.898 102 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 102 A C 2.396 180.023 177.584 0.071 0.000 1.181 102 A CA 1.628 53.733 52.037 0.113 0.000 0.620 102 A CB -1.089 17.968 19.000 0.095 0.000 0.819 102 A HN 0.366 nan 8.150 nan 0.000 0.442 103 A N -0.133 122.684 122.820 -0.005 0.000 1.930 103 A HA 0.233 4.552 4.320 -0.001 0.000 0.217 103 A C 2.460 180.008 177.584 -0.059 0.000 1.175 103 A CA 1.783 53.799 52.037 -0.036 0.000 0.627 103 A CB -0.943 18.009 19.000 -0.081 0.000 0.815 103 A HN 1.036 nan 8.150 nan 0.000 0.443 104 A N -0.189 122.544 122.820 -0.144 0.000 1.978 104 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 104 A C 2.022 179.611 177.584 0.008 0.000 1.170 104 A CA 1.938 53.836 52.037 -0.232 0.000 0.636 104 A CB -0.368 18.246 19.000 -0.643 0.000 0.810 104 A HN 0.519 nan 8.150 nan 0.000 0.448 105 K N -2.005 118.494 120.400 0.164 0.000 2.432 105 K HA 0.201 4.520 4.320 -0.001 0.000 0.196 105 K C 1.069 177.765 176.600 0.160 0.000 1.038 105 K CA 0.625 57.072 56.287 0.266 0.000 0.986 105 K CB 0.066 32.744 32.500 0.295 0.000 0.782 105 K HN 0.649 nan 8.250 nan 0.000 0.485 106 G N -0.311 108.549 108.800 0.101 0.000 2.227 106 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.168 106 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.168 106 G C 0.059 175.009 174.900 0.083 0.000 1.006 106 G CA -0.238 44.911 45.100 0.081 0.000 0.684 106 G HN 0.375 nan 8.290 nan 0.000 0.489 107 A N 0.414 123.288 122.820 0.089 0.000 2.351 107 A HA 0.752 5.072 4.320 -0.001 0.000 0.257 107 A C 0.976 178.579 177.584 0.032 0.000 1.087 107 A CA 0.926 53.011 52.037 0.078 0.000 0.798 107 A CB 0.722 19.770 19.000 0.081 0.000 1.033 107 A HN 1.647 nan 8.150 nan 0.000 0.488 108 S N 1.682 117.396 115.700 0.023 0.000 2.510 108 S HA 0.125 4.595 4.470 -0.001 0.000 0.279 108 S C 1.152 175.736 174.600 -0.027 0.000 1.284 108 S CA 0.114 58.310 58.200 -0.007 0.000 1.059 108 S CB -0.139 63.056 63.200 -0.009 0.000 0.901 108 S HN 0.726 nan 8.310 nan 0.000 0.491 109 M N 4.689 124.255 119.600 -0.057 0.000 2.117 109 M HA -0.110 4.369 4.480 -0.001 0.000 0.262 109 M C 1.802 178.017 176.300 -0.141 0.000 1.065 109 M CA 2.022 57.264 55.300 -0.096 0.000 1.114 109 M CB -0.800 31.732 32.600 -0.113 0.000 1.361 109 M HN 0.786 nan 8.290 nan 0.000 0.408 110 T N 1.416 115.892 114.554 -0.130 0.000 2.684 110 T HA -0.177 4.173 4.350 -0.001 0.000 0.267 110 T C 1.592 176.208 174.700 -0.140 0.000 1.036 110 T CA 1.723 63.730 62.100 -0.156 0.000 1.148 110 T CB -0.393 68.406 68.868 -0.115 0.000 0.863 110 T HN 0.427 nan 8.240 nan 0.000 0.436 111 L N 1.008 122.179 121.223 -0.085 0.000 2.056 111 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 111 L C 2.477 179.351 176.870 0.007 0.000 1.078 111 L CA 1.620 56.419 54.840 -0.068 0.000 0.749 111 L CB -0.675 41.389 42.059 0.008 0.000 0.901 111 L HN 0.092 nan 8.230 nan 0.000 0.433 112 S N -0.301 115.434 115.700 0.058 0.000 2.370 112 S HA -0.220 4.249 4.470 -0.001 0.000 0.226 112 S C 1.935 176.592 174.600 0.095 0.000 1.033 112 S CA 1.662 59.950 58.200 0.146 0.000 1.011 112 S CB -0.312 62.922 63.200 0.057 0.000 0.852 112 S HN 0.434 nan 8.310 nan 0.000 0.457 113 K N 1.471 121.803 120.400 -0.113 0.000 2.097 113 K HA -0.064 4.255 4.320 -0.001 0.000 0.206 113 K C 2.444 179.041 176.600 -0.004 0.000 1.049 113 K CA 1.416 57.563 56.287 -0.234 0.000 0.933 113 K CB -0.252 31.788 32.500 -0.767 0.000 0.717 113 K HN 0.482 nan 8.250 nan 0.000 0.442 114 S N -0.190 115.447 115.700 -0.106 0.000 2.469 114 S HA -0.145 4.325 4.470 -0.001 0.000 0.238 114 S C 1.535 176.046 174.600 -0.149 0.000 0.998 114 S CA 0.796 58.906 58.200 -0.151 0.000 0.957 114 S CB -0.331 62.687 63.200 -0.303 0.000 0.764 114 S HN 0.266 nan 8.310 nan 0.000 0.514 115 Y N 1.372 121.740 120.300 0.113 0.000 2.510 115 Y HA 0.333 4.883 4.550 -0.000 0.000 0.273 115 Y C 2.246 178.348 175.900 0.336 0.000 1.119 115 Y CA 0.249 58.450 58.100 0.167 0.000 1.286 115 Y CB 0.122 38.645 38.460 0.105 0.000 1.061 115 Y HN 0.277 nan 8.280 nan 0.000 0.542 116 E N -0.570 119.869 120.200 0.398 0.000 2.452 116 E HA 0.039 4.389 4.350 -0.001 0.000 0.197 116 E C 0.620 177.394 176.600 0.290 0.000 1.022 116 E CA 0.104 56.666 56.400 0.269 0.000 0.890 116 E CB 0.051 29.893 29.700 0.237 0.000 0.918 116 E HN 0.051 nan 8.360 nan 0.000 0.496 117 S N 0.165 116.095 115.700 0.383 0.000 2.555 117 S HA 0.222 4.691 4.470 -0.001 0.000 0.293 117 S C 1.156 175.977 174.600 0.368 0.000 1.248 117 S CA 1.060 59.462 58.200 0.337 0.000 1.096 117 S CB -0.147 63.196 63.200 0.240 0.000 0.881 117 S HN 0.453 nan 8.310 nan 0.000 0.498 118 G N 3.851 112.804 108.800 0.256 0.000 2.284 118 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.201 118 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.201 118 G C 0.065 175.059 174.900 0.156 0.000 0.998 118 G CA -0.107 45.173 45.100 0.300 0.000 0.651 118 G HN 0.700 nan 8.290 nan 0.000 0.489 119 L N 1.711 122.845 121.223 -0.147 0.000 2.476 119 L HA 0.369 4.708 4.340 -0.001 0.000 0.264 119 L C -1.731 175.067 176.870 -0.121 0.000 1.224 119 L CA -1.763 52.843 54.840 -0.390 0.000 0.821 119 L CB 0.272 41.940 42.059 -0.652 0.000 1.101 119 L HN -0.093 nan 8.230 nan 0.000 0.488 120 P HA -0.025 nan 4.420 nan 0.000 0.264 120 P C -0.982 176.303 177.300 -0.026 0.000 1.193 120 P CA 0.189 63.279 63.100 -0.016 0.000 0.763 120 P CB 0.361 32.059 31.700 -0.004 0.000 0.810 121 K N 5.796 126.162 120.400 -0.056 0.000 2.339 121 K HA 0.257 4.577 4.320 -0.001 0.000 0.286 121 K C -2.334 174.207 176.600 -0.099 0.000 1.050 121 K CA -1.889 54.349 56.287 -0.081 0.000 0.956 121 K CB 0.063 32.520 32.500 -0.072 0.000 0.990 121 K HN 0.267 nan 8.250 nan 0.000 0.475 122 P HA 0.053 nan 4.420 nan 0.000 0.271 122 P C -0.522 176.717 177.300 -0.101 0.000 1.218 122 P CA -0.205 62.806 63.100 -0.149 0.000 0.780 122 P CB 0.680 32.302 31.700 -0.131 0.000 0.901 123 D N 0.571 120.917 120.400 -0.091 0.000 2.346 123 D HA 0.116 4.755 4.640 -0.001 0.000 0.206 123 D C 0.182 176.486 176.300 0.007 0.000 1.001 123 D CA 0.890 54.863 54.000 -0.044 0.000 0.871 123 D CB 0.332 41.106 40.800 -0.043 0.000 0.943 123 D HN 0.108 nan 8.370 nan 0.000 0.518 124 L N 0.218 121.399 121.223 -0.069 0.000 2.611 124 L HA 0.304 4.644 4.340 -0.001 0.000 0.260 124 L C -1.945 174.750 176.870 -0.291 0.000 0.924 124 L CA -0.666 54.103 54.840 -0.117 0.000 0.901 124 L CB 2.245 44.280 42.059 -0.040 0.000 1.369 124 L HN -0.345 nan 8.230 nan 0.000 0.415 125 V N 6.162 125.787 119.914 -0.480 0.000 2.407 125 V HA 0.506 4.625 4.120 -0.001 0.000 0.291 125 V C -0.015 175.833 176.094 -0.410 0.000 1.018 125 V CA -0.335 61.620 62.300 -0.574 0.000 0.842 125 V CB 1.538 32.615 31.823 -1.245 0.000 0.996 125 V HN 0.628 nan 8.190 nan 0.000 0.426 126 I N 5.517 125.845 120.570 -0.404 0.000 2.297 126 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 126 I C -0.530 175.518 176.117 -0.116 0.000 1.033 126 I CA -0.188 60.901 61.300 -0.351 0.000 1.253 126 I CB 0.701 38.232 38.000 -0.783 0.000 1.396 126 I HN 0.513 nan 8.210 nan 0.000 0.476 127 F N 7.896 127.821 119.950 -0.041 0.000 2.405 127 F HA 0.391 4.918 4.527 -0.001 0.000 0.355 127 F C -0.538 175.251 175.800 -0.018 0.000 1.121 127 F CA -0.719 57.288 58.000 0.011 0.000 1.112 127 F CB 0.765 39.795 39.000 0.052 0.000 1.126 127 F HN 0.211 nan 8.300 nan 0.000 0.481 128 L N 6.329 127.213 121.223 -0.565 0.000 2.282 128 L HA 0.202 4.542 4.340 -0.001 0.000 0.287 128 L C 0.314 176.877 176.870 -0.511 0.000 1.075 128 L CA -0.167 54.464 54.840 -0.349 0.000 0.839 128 L CB 0.251 42.211 42.059 -0.165 0.000 1.219 128 L HN 0.610 nan 8.230 nan 0.000 0.434 129 E N 1.777 121.882 120.200 -0.158 0.000 2.413 129 E HA 0.093 4.442 4.350 -0.001 0.000 0.263 129 E C -0.673 175.900 176.600 -0.045 0.000 1.015 129 E CA -0.013 56.392 56.400 0.009 0.000 0.916 129 E CB 0.664 30.419 29.700 0.091 0.000 0.947 129 E HN 0.545 nan 8.360 nan 0.000 0.440 130 S N 2.306 118.001 115.700 -0.008 0.000 2.451 130 S HA 0.509 4.979 4.470 -0.001 0.000 0.301 130 S C 0.096 174.703 174.600 0.011 0.000 1.116 130 S CA -0.581 57.617 58.200 -0.003 0.000 1.093 130 S CB 1.785 64.992 63.200 0.011 0.000 1.017 130 S HN 0.658 nan 8.310 nan 0.000 0.482 131 G N 1.014 109.818 108.800 0.005 0.000 2.532 131 G HA2 0.371 4.331 3.960 -0.001 0.000 0.291 131 G HA3 0.371 4.331 3.960 -0.001 0.000 0.291 131 G C 0.926 175.834 174.900 0.013 0.000 1.349 131 G CA -0.507 44.596 45.100 0.004 0.000 1.038 131 G HN 0.597 nan 8.290 nan 0.000 0.518 132 S N -1.012 114.695 115.700 0.011 0.000 2.370 132 S HA -0.129 4.341 4.470 -0.001 0.000 0.226 132 S C 2.247 176.860 174.600 0.021 0.000 1.033 132 S CA 1.727 59.936 58.200 0.016 0.000 1.011 132 S CB -0.268 62.940 63.200 0.012 0.000 0.852 132 S HN 0.592 nan 8.310 nan 0.000 0.457 133 K N 0.733 121.144 120.400 0.018 0.000 2.026 133 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 133 K C 1.918 178.534 176.600 0.027 0.000 1.048 133 K CA 1.564 57.864 56.287 0.021 0.000 0.929 133 K CB -0.049 32.462 32.500 0.019 0.000 0.713 133 K HN 0.173 nan 8.250 nan 0.000 0.439 134 E N 0.648 120.864 120.200 0.027 0.000 2.047 134 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 134 E C 1.918 178.545 176.600 0.046 0.000 0.987 134 E CA 1.110 57.530 56.400 0.033 0.000 0.799 134 E CB -0.106 29.609 29.700 0.025 0.000 0.752 134 E HN 0.236 nan 8.360 nan 0.000 0.449 135 I N 1.598 122.194 120.570 0.044 0.000 2.151 135 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 135 I C 1.416 177.567 176.117 0.057 0.000 1.080 135 I CA 1.341 62.674 61.300 0.055 0.000 1.339 135 I CB -0.970 37.058 38.000 0.045 0.000 1.039 135 I HN 0.175 nan 8.210 nan 0.000 0.409 136 N N 0.909 119.636 118.700 0.045 0.000 2.512 136 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 136 N C 1.647 177.185 175.510 0.046 0.000 1.073 136 N CA 0.512 53.588 53.050 0.043 0.000 0.911 136 N CB -0.238 38.269 38.487 0.033 0.000 0.964 136 N HN 0.421 nan 8.380 nan 0.000 0.447 137 R N 0.620 121.150 120.500 0.049 0.000 2.323 137 R HA 0.118 4.457 4.340 -0.001 0.000 0.198 137 R C -0.127 176.210 176.300 0.063 0.000 0.988 137 R CA 0.102 56.232 56.100 0.050 0.000 1.041 137 R CB -0.042 30.286 30.300 0.046 0.000 0.926 137 R HN 0.212 nan 8.270 nan 0.000 0.476 138 N N 1.454 120.200 118.700 0.077 0.000 2.555 138 N HA 0.026 4.765 4.740 -0.001 0.000 0.244 138 N C 0.447 176.006 175.510 0.082 0.000 1.114 138 N CA 0.143 53.251 53.050 0.097 0.000 0.963 138 N CB 1.606 40.170 38.487 0.128 0.000 1.276 138 N HN -0.002 nan 8.380 nan 0.000 0.510 139 V N -1.083 118.871 119.914 0.067 0.000 3.214 139 V HA 0.460 4.579 4.120 -0.001 0.000 0.330 139 V C 1.178 177.298 176.094 0.044 0.000 1.403 139 V CA -0.029 62.302 62.300 0.051 0.000 1.143 139 V CB 0.088 31.934 31.823 0.039 0.000 1.098 139 V HN 0.634 nan 8.190 nan 0.000 0.463 140 G N 0.757 109.589 108.800 0.052 0.000 2.141 140 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.242 140 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.242 140 G C 0.671 175.577 174.900 0.010 0.000 0.982 140 G CA 0.672 45.791 45.100 0.031 0.000 0.662 140 G HN 0.616 nan 8.290 nan 0.000 0.527 141 E N -0.042 120.169 120.200 0.019 0.000 2.051 141 E HA -0.032 4.317 4.350 -0.001 0.000 0.192 141 E C 1.075 177.666 176.600 -0.016 0.000 0.991 141 E CA 1.207 57.609 56.400 0.004 0.000 0.799 141 E CB 0.048 29.758 29.700 0.016 0.000 0.748 141 E HN 0.712 nan 8.360 nan 0.000 0.449 142 E N -0.123 120.073 120.200 -0.006 0.000 2.235 142 E HA 0.157 4.506 4.350 -0.001 0.000 0.265 142 E C 0.622 177.170 176.600 -0.086 0.000 0.940 142 E CA -0.415 55.956 56.400 -0.048 0.000 0.819 142 E CB 1.539 31.234 29.700 -0.008 0.000 1.206 142 E HN 0.125 nan 8.360 nan 0.000 0.409 143 I N 1.512 121.941 120.570 -0.234 0.000 2.479 143 I HA -0.310 3.860 4.170 -0.001 0.000 0.258 143 I C 0.672 176.659 176.117 -0.216 0.000 1.165 143 I CA 1.536 62.631 61.300 -0.340 0.000 1.422 143 I CB 0.127 37.722 38.000 -0.675 0.000 1.087 143 I HN 0.529 nan 8.210 nan 0.000 0.441 144 Y N 0.181 120.479 120.300 -0.002 0.000 2.444 144 Y HA 0.193 4.742 4.550 -0.001 0.000 0.249 144 Y C 0.812 176.838 175.900 0.209 0.000 1.134 144 Y CA -0.616 57.523 58.100 0.065 0.000 1.261 144 Y CB -0.155 38.480 38.460 0.292 0.000 1.143 144 Y HN 0.171 nan 8.280 nan 0.000 0.523 145 E N 1.635 122.004 120.200 0.281 0.000 2.222 145 E HA 0.050 4.400 4.350 -0.001 0.000 0.312 145 E C -0.735 175.979 176.600 0.190 0.000 1.263 145 E CA 0.063 56.604 56.400 0.234 0.000 1.356 145 E CB -0.474 29.320 29.700 0.156 0.000 1.180 145 E HN 0.254 nan 8.360 nan 0.000 0.494 146 D N 0.318 120.868 120.400 0.250 0.000 2.492 146 D HA 0.100 4.739 4.640 -0.001 0.000 0.248 146 D C 0.928 177.362 176.300 0.224 0.000 1.101 146 D CA -0.649 53.475 54.000 0.206 0.000 0.840 146 D CB 1.667 42.594 40.800 0.211 0.000 1.209 146 D HN -0.101 nan 8.370 nan 0.000 0.524 147 V N 2.823 122.828 119.914 0.151 0.000 2.231 147 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 147 V C 2.508 178.671 176.094 0.114 0.000 1.054 147 V CA 2.452 64.824 62.300 0.120 0.000 1.015 147 V CB -0.942 30.931 31.823 0.083 0.000 0.638 147 V HN 0.887 nan 8.190 nan 0.000 0.444 148 T N -1.206 113.419 114.554 0.118 0.000 2.915 148 T HA -0.221 4.128 4.350 -0.001 0.000 0.269 148 T C 1.718 176.488 174.700 0.117 0.000 1.071 148 T CA 1.781 63.940 62.100 0.098 0.000 1.132 148 T CB -0.400 68.522 68.868 0.090 0.000 0.878 148 T HN 0.437 nan 8.240 nan 0.000 0.479 149 F N 1.570 121.549 119.950 0.048 0.000 2.163 149 F HA 0.111 4.638 4.527 -0.000 0.000 0.297 149 F C 2.548 178.351 175.800 0.004 0.000 1.094 149 F CA 1.073 59.097 58.000 0.039 0.000 1.290 149 F CB -0.373 38.682 39.000 0.092 0.000 1.017 149 F HN 0.085 nan 8.300 nan 0.000 0.483 150 Q N 0.281 120.116 119.800 0.059 0.000 2.135 150 Q HA -0.225 4.114 4.340 -0.001 0.000 0.204 150 Q C 2.149 178.076 176.000 -0.122 0.000 0.981 150 Q CA 1.380 57.167 55.803 -0.027 0.000 0.856 150 Q CB -0.634 28.175 28.738 0.119 0.000 0.902 150 Q HN 0.501 nan 8.270 nan 0.000 0.425 151 Q N 0.858 120.615 119.800 -0.072 0.000 2.135 151 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 151 Q C 1.887 177.798 176.000 -0.148 0.000 0.981 151 Q CA 1.460 57.219 55.803 -0.073 0.000 0.856 151 Q CB -0.155 28.563 28.738 -0.034 0.000 0.902 151 Q HN 0.560 nan 8.270 nan 0.000 0.425 152 K N -0.398 119.855 120.400 -0.245 0.000 2.228 152 K HA 0.028 4.348 4.320 -0.001 0.000 0.202 152 K C 2.035 178.399 176.600 -0.394 0.000 1.051 152 K CA 0.869 56.983 56.287 -0.287 0.000 0.960 152 K CB -0.077 32.248 32.500 -0.291 0.000 0.743 152 K HN -0.077 nan 8.250 nan 0.000 0.458 153 V N 1.820 121.404 119.914 -0.551 0.000 2.515 153 V HA -0.187 3.932 4.120 -0.001 0.000 0.250 153 V C 2.105 178.005 176.094 -0.323 0.000 1.058 153 V CA 1.167 63.086 62.300 -0.636 0.000 1.064 153 V CB -0.380 30.898 31.823 -0.908 0.000 0.675 153 V HN 0.232 nan 8.190 nan 0.000 0.461 154 L N 0.084 121.236 121.223 -0.118 0.000 2.141 154 L HA -0.111 4.229 4.340 -0.001 0.000 0.209 154 L C 2.445 179.290 176.870 -0.041 0.000 1.094 154 L CA 1.768 56.645 54.840 0.062 0.000 0.763 154 L CB -0.712 41.379 42.059 0.054 0.000 0.908 154 L HN 0.265 nan 8.230 nan 0.000 0.437 155 Q N -0.209 119.521 119.800 -0.117 0.000 2.079 155 Q HA -0.155 4.185 4.340 -0.001 0.000 0.200 155 Q C 2.073 177.988 176.000 -0.142 0.000 0.974 155 Q CA 1.321 57.049 55.803 -0.125 0.000 0.840 155 Q CB -0.332 28.330 28.738 -0.127 0.000 0.898 155 Q HN 0.543 nan 8.270 nan 0.000 0.430 156 E N -0.070 120.017 120.200 -0.188 0.000 2.072 156 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 156 E C 2.035 178.534 176.600 -0.169 0.000 0.985 156 E CA 0.759 57.038 56.400 -0.201 0.000 0.801 156 E CB -0.425 29.106 29.700 -0.282 0.000 0.750 156 E HN 0.512 nan 8.360 nan 0.000 0.452 157 Y N 1.389 121.584 120.300 -0.176 0.000 2.097 157 Y HA -0.229 4.320 4.550 -0.001 0.000 0.282 157 Y C 2.415 178.047 175.900 -0.446 0.000 1.152 157 Y CA 1.031 58.981 58.100 -0.250 0.000 1.136 157 Y CB 0.115 38.432 38.460 -0.239 0.000 0.975 157 Y HN -0.059 nan 8.280 nan 0.000 0.498 158 K N 0.800 121.064 120.400 -0.226 0.000 2.032 158 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 158 K C 1.760 178.202 176.600 -0.264 0.000 1.048 158 K CA 1.448 57.549 56.287 -0.310 0.000 0.927 158 K CB -0.538 31.828 32.500 -0.224 0.000 0.712 158 K HN 0.351 nan 8.250 nan 0.000 0.441 159 K N 0.304 120.596 120.400 -0.181 0.000 2.059 159 K HA -0.115 4.205 4.320 -0.001 0.000 0.212 159 K C 2.330 178.851 176.600 -0.132 0.000 1.050 159 K CA 1.824 58.028 56.287 -0.138 0.000 0.927 159 K CB -0.188 32.246 32.500 -0.110 0.000 0.714 159 K HN 0.125 nan 8.250 nan 0.000 0.447 160 M N 0.398 119.923 119.600 -0.124 0.000 2.175 160 M HA -0.121 4.359 4.480 -0.001 0.000 0.264 160 M C 2.038 178.192 176.300 -0.244 0.000 1.063 160 M CA 1.046 56.328 55.300 -0.031 0.000 1.119 160 M CB -0.202 32.520 32.600 0.204 0.000 1.377 160 M HN 0.094 nan 8.290 nan 0.000 0.415 161 I N 0.245 120.418 120.570 -0.661 0.000 2.194 161 I HA -0.272 3.897 4.170 -0.001 0.000 0.246 161 I C 2.128 177.991 176.117 -0.422 0.000 1.093 161 I CA 1.653 62.369 61.300 -0.974 0.000 1.355 161 I CB -1.408 36.036 38.000 -0.927 0.000 1.046 161 I HN 0.284 nan 8.210 nan 0.000 0.413 162 E N 1.352 121.394 120.200 -0.263 0.000 2.033 162 E HA -0.177 4.172 4.350 -0.001 0.000 0.199 162 E C 0.497 177.066 176.600 -0.051 0.000 1.011 162 E CA 0.798 57.117 56.400 -0.135 0.000 0.815 162 E CB -0.333 29.301 29.700 -0.110 0.000 0.755 162 E HN 0.506 nan 8.360 nan 0.000 0.451 163 E N -0.085 120.112 120.200 -0.006 0.000 2.729 163 E HA 0.011 4.360 4.350 -0.001 0.000 0.246 163 E C 0.615 177.283 176.600 0.114 0.000 0.984 163 E CA 0.299 56.743 56.400 0.073 0.000 0.951 163 E CB 0.341 30.125 29.700 0.140 0.000 0.914 163 E HN 0.330 nan 8.360 nan 0.000 0.509 164 G N 4.272 113.130 108.800 0.097 0.000 3.186 164 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.214 164 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.214 164 G C 0.491 175.485 174.900 0.157 0.000 1.222 164 G CA -0.160 45.009 45.100 0.115 0.000 0.921 164 G HN 0.486 nan 8.290 nan 0.000 0.504 165 D N 1.337 121.863 120.400 0.210 0.000 2.127 165 D HA -0.118 4.521 4.640 -0.001 0.000 0.206 165 D C 1.577 177.988 176.300 0.186 0.000 0.989 165 D CA 0.720 54.853 54.000 0.221 0.000 0.877 165 D CB -0.384 40.615 40.800 0.332 0.000 1.042 165 D HN 0.480 nan 8.370 nan 0.000 0.455 166 I N -1.522 119.172 120.570 0.206 0.000 2.886 166 I HA 0.236 4.405 4.170 -0.001 0.000 0.299 166 I C 0.222 176.401 176.117 0.103 0.000 1.044 166 I CA -0.753 60.588 61.300 0.069 0.000 1.310 166 I CB 0.609 38.548 38.000 -0.101 0.000 1.441 166 I HN -0.055 nan 8.210 nan 0.000 0.578 167 H N 4.025 123.032 119.070 -0.105 0.000 3.067 167 H HA 0.371 4.926 4.556 -0.001 0.000 0.265 167 H C -1.579 173.662 175.328 -0.145 0.000 1.234 167 H CA -0.493 55.517 56.048 -0.063 0.000 1.452 167 H CB -0.117 29.605 29.762 -0.068 0.000 1.527 167 H HN 0.598 nan 8.280 nan 0.000 0.486 168 W N 3.679 124.793 121.300 -0.310 0.000 2.448 168 W HA 0.473 5.132 4.660 -0.001 0.000 0.339 168 W C -0.459 175.829 176.519 -0.385 0.000 1.124 168 W CA -0.651 56.485 57.345 -0.347 0.000 1.262 168 W CB 1.272 30.587 29.460 -0.241 0.000 1.251 168 W HN 0.386 nan 8.180 nan 0.000 0.597 169 Q N 2.614 122.404 119.800 -0.016 0.000 2.295 169 Q HA 0.380 4.719 4.340 -0.001 0.000 0.259 169 Q C -0.969 175.078 176.000 0.078 0.000 0.966 169 Q CA -0.540 55.243 55.803 -0.033 0.000 0.763 169 Q CB 2.164 30.826 28.738 -0.125 0.000 1.283 169 Q HN 0.519 nan 8.270 nan 0.000 0.445 170 I N 3.443 124.069 120.570 0.093 0.000 2.342 170 I HA 0.276 4.446 4.170 -0.001 0.000 0.291 170 I C 0.073 176.265 176.117 0.125 0.000 1.010 170 I CA -0.623 60.768 61.300 0.151 0.000 1.308 170 I CB 0.889 38.942 38.000 0.088 0.000 1.400 170 I HN 0.338 nan 8.210 nan 0.000 0.488 171 I N 5.617 126.268 120.570 0.136 0.000 2.307 171 I HA 0.116 4.286 4.170 -0.001 0.000 0.289 171 I C 0.721 176.887 176.117 0.081 0.000 1.021 171 I CA -0.088 61.307 61.300 0.158 0.000 1.224 171 I CB 0.878 38.970 38.000 0.154 0.000 1.376 171 I HN 0.525 nan 8.210 nan 0.000 0.470 172 S N 4.178 119.841 115.700 -0.062 0.000 2.561 172 S HA -0.043 4.427 4.470 -0.001 0.000 0.294 172 S C 1.416 175.884 174.600 -0.219 0.000 1.294 172 S CA 0.306 58.323 58.200 -0.304 0.000 1.055 172 S CB 0.475 63.185 63.200 -0.817 0.000 0.819 172 S HN 0.757 nan 8.310 nan 0.000 0.503 173 S N 2.961 118.573 115.700 -0.147 0.000 2.603 173 S HA 0.155 4.624 4.470 -0.001 0.000 0.220 173 S C 0.910 175.457 174.600 -0.087 0.000 0.967 173 S CA -0.150 58.008 58.200 -0.070 0.000 0.920 173 S CB -0.026 63.151 63.200 -0.038 0.000 0.773 173 S HN 0.759 nan 8.310 nan 0.000 0.529 174 E N 0.761 120.836 120.200 -0.208 0.000 2.447 174 E HA 0.243 4.592 4.350 -0.001 0.000 0.195 174 E C -0.266 176.298 176.600 -0.061 0.000 1.028 174 E CA -0.099 56.205 56.400 -0.160 0.000 0.876 174 E CB -0.025 29.544 29.700 -0.218 0.000 0.885 174 E HN 0.646 nan 8.360 nan 0.000 0.500 175 F N 1.722 121.679 119.950 0.012 0.000 2.418 175 F HA 0.113 4.639 4.527 -0.001 0.000 0.341 175 F C 1.358 177.165 175.800 0.011 0.000 1.120 175 F CA -0.436 57.572 58.000 0.012 0.000 1.232 175 F CB 0.847 39.855 39.000 0.014 0.000 1.175 175 F HN -0.247 nan 8.300 nan 0.000 0.569 176 E N 1.178 121.510 120.200 0.220 0.000 2.314 176 E HA 0.041 4.390 4.350 -0.001 0.000 0.262 176 E C 0.689 177.343 176.600 0.090 0.000 1.093 176 E CA -0.457 56.013 56.400 0.116 0.000 0.908 176 E CB 1.025 30.771 29.700 0.076 0.000 1.091 176 E HN 0.598 nan 8.360 nan 0.000 0.425 177 E N 1.302 121.538 120.200 0.060 0.000 2.086 177 E HA -0.328 4.021 4.350 -0.001 0.000 0.205 177 E C 1.374 177.988 176.600 0.024 0.000 1.027 177 E CA 2.181 58.607 56.400 0.042 0.000 0.830 177 E CB -0.214 29.502 29.700 0.027 0.000 0.751 177 E HN 0.619 nan 8.360 nan 0.000 0.456 178 D N 0.914 121.322 120.400 0.012 0.000 2.117 178 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 178 D C 2.155 178.437 176.300 -0.029 0.000 0.982 178 D CA 1.371 55.368 54.000 -0.006 0.000 0.828 178 D CB -0.503 40.293 40.800 -0.007 0.000 0.967 178 D HN 0.253 nan 8.370 nan 0.000 0.464 179 V N 0.714 120.602 119.914 -0.043 0.000 2.548 179 V HA -0.168 3.952 4.120 -0.001 0.000 0.249 179 V C 2.518 178.501 176.094 -0.185 0.000 1.055 179 V CA 1.833 64.058 62.300 -0.126 0.000 1.065 179 V CB -0.575 31.156 31.823 -0.152 0.000 0.681 179 V HN 0.087 nan 8.190 nan 0.000 0.462 180 K N 0.183 120.536 120.400 -0.078 0.000 2.025 180 K HA -0.222 4.097 4.320 -0.001 0.000 0.207 180 K C 2.377 178.976 176.600 -0.002 0.000 1.049 180 K CA 1.927 58.208 56.287 -0.011 0.000 0.933 180 K CB -0.315 32.257 32.500 0.121 0.000 0.714 180 K HN 0.511 nan 8.250 nan 0.000 0.438 181 K N 0.622 121.026 120.400 0.007 0.000 2.063 181 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 181 K C 2.001 178.600 176.600 -0.001 0.000 1.048 181 K CA 1.515 57.811 56.287 0.014 0.000 0.928 181 K CB 0.021 32.524 32.500 0.005 0.000 0.713 181 K HN 0.119 nan 8.250 nan 0.000 0.442 182 E N 1.023 121.203 120.200 -0.033 0.000 2.072 182 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 182 E C 2.073 178.643 176.600 -0.051 0.000 0.985 182 E CA 0.659 57.034 56.400 -0.042 0.000 0.801 182 E CB -0.131 29.533 29.700 -0.060 0.000 0.750 182 E HN 0.375 nan 8.360 nan 0.000 0.452 183 L N 0.626 121.792 121.223 -0.094 0.000 1.994 183 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 183 L C 2.482 179.334 176.870 -0.030 0.000 1.071 183 L CA 1.201 55.979 54.840 -0.103 0.000 0.745 183 L CB -0.278 41.655 42.059 -0.210 0.000 0.892 183 L HN 0.153 nan 8.230 nan 0.000 0.431 184 I N -0.111 120.463 120.570 0.008 0.000 2.226 184 I HA -0.355 3.814 4.170 -0.001 0.000 0.245 184 I C 2.614 178.769 176.117 0.064 0.000 1.100 184 I CA 1.327 62.658 61.300 0.053 0.000 1.374 184 I CB -0.356 37.722 38.000 0.131 0.000 1.057 184 I HN 0.303 nan 8.210 nan 0.000 0.413 185 K N 1.102 121.533 120.400 0.053 0.000 2.113 185 K HA -0.240 4.080 4.320 -0.001 0.000 0.208 185 K C 1.890 178.513 176.600 0.039 0.000 1.047 185 K CA 1.740 58.056 56.287 0.049 0.000 0.928 185 K CB -0.059 32.456 32.500 0.025 0.000 0.716 185 K HN 0.337 nan 8.250 nan 0.000 0.446 186 N N 1.215 119.926 118.700 0.018 0.000 2.109 186 N HA -0.134 4.606 4.740 -0.001 0.000 0.188 186 N C 2.045 177.570 175.510 0.026 0.000 1.034 186 N CA 1.579 54.638 53.050 0.014 0.000 0.846 186 N CB -0.262 38.221 38.487 -0.007 0.000 1.010 186 N HN 0.460 nan 8.380 nan 0.000 0.425 187 I N -0.778 119.806 120.570 0.022 0.000 2.361 187 I HA -0.145 4.025 4.170 -0.001 0.000 0.251 187 I C 1.851 177.991 176.117 0.038 0.000 1.133 187 I CA 1.027 62.345 61.300 0.029 0.000 1.413 187 I CB -0.232 37.776 38.000 0.014 0.000 1.073 187 I HN -0.203 nan 8.210 nan 0.000 0.424 188 V N 1.779 121.718 119.914 0.043 0.000 2.283 188 V HA -0.228 3.892 4.120 -0.001 0.000 0.243 188 V C 2.582 178.720 176.094 0.073 0.000 1.039 188 V CA 2.177 64.512 62.300 0.058 0.000 1.016 188 V CB -0.383 31.497 31.823 0.095 0.000 0.650 188 V HN 0.427 nan 8.190 nan 0.000 0.449 189 I N 0.333 120.954 120.570 0.084 0.000 2.208 189 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 189 I C 2.610 178.831 176.117 0.173 0.000 1.097 189 I CA 2.008 63.386 61.300 0.131 0.000 1.363 189 I CB -0.343 37.711 38.000 0.090 0.000 1.051 189 I HN 0.423 nan 8.210 nan 0.000 0.413 190 E N 1.693 121.953 120.200 0.101 0.000 2.110 190 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 190 E C 2.045 178.700 176.600 0.092 0.000 0.988 190 E CA 1.781 58.235 56.400 0.090 0.000 0.804 190 E CB -0.173 29.558 29.700 0.053 0.000 0.745 190 E HN 0.419 nan 8.360 nan 0.000 0.458 191 A N 0.708 123.570 122.820 0.070 0.000 1.898 191 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 191 A C 2.339 179.930 177.584 0.010 0.000 1.181 191 A CA 1.423 53.486 52.037 0.042 0.000 0.620 191 A CB -0.672 18.350 19.000 0.038 0.000 0.819 191 A HN 0.384 nan 8.150 nan 0.000 0.442 192 I N -0.931 119.640 120.570 0.001 0.000 2.454 192 I HA -0.204 3.966 4.170 -0.001 0.000 0.254 192 I C 1.375 177.338 176.117 -0.256 0.000 1.156 192 I CA 1.004 62.231 61.300 -0.122 0.000 1.433 192 I CB -0.416 37.490 38.000 -0.155 0.000 1.082 192 I HN 0.395 nan 8.210 nan 0.000 0.432 193 H N 0.038 119.104 119.070 -0.006 0.000 2.507 193 H HA 0.186 4.741 4.556 -0.001 0.000 0.294 193 H C 1.155 176.475 175.328 -0.013 0.000 1.064 193 H CA 0.855 56.898 56.048 -0.009 0.000 1.138 193 H CB 0.334 30.092 29.762 -0.006 0.000 1.515 193 H HN 0.387 nan 8.280 nan 0.000 0.547 194 T N -3.346 111.232 114.554 0.039 0.000 3.192 194 T HA 0.140 4.489 4.350 -0.001 0.000 0.295 194 T C 0.458 175.147 174.700 -0.019 0.000 0.947 194 T CA -0.152 61.957 62.100 0.014 0.000 0.916 194 T CB -0.213 68.659 68.868 0.006 0.000 1.169 194 T HN -0.149 nan 8.240 nan 0.000 0.540 195 V N 4.015 123.909 119.914 -0.033 0.000 2.529 195 V HA 0.497 4.616 4.120 -0.001 0.000 0.292 195 V C 0.509 176.581 176.094 -0.037 0.000 1.028 195 V CA 0.626 62.899 62.300 -0.044 0.000 1.074 195 V CB 0.431 32.219 31.823 -0.059 0.000 0.958 195 V HN 0.836 nan 8.190 nan 0.000 0.481 196 T N 1.952 116.485 114.554 -0.034 0.000 2.843 196 T HA 0.823 5.172 4.350 -0.001 0.000 0.302 196 T C -0.017 174.667 174.700 -0.026 0.000 1.232 196 T CA -0.148 61.936 62.100 -0.027 0.000 1.009 196 T CB 1.591 70.446 68.868 -0.022 0.000 1.254 196 T HN 1.627 nan 8.240 nan 0.000 0.504 197 G N 1.643 110.431 108.800 -0.020 0.000 2.828 197 G HA2 0.079 4.038 3.960 -0.001 0.000 0.463 197 G HA3 0.079 4.038 3.960 -0.001 0.000 0.463 197 G C -2.828 172.061 174.900 -0.018 0.000 1.394 197 G CA -0.485 44.605 45.100 -0.017 0.000 0.862 197 G HN 0.852 nan 8.290 nan 0.000 0.540 198 P HA 0.501 nan 4.420 nan 0.000 0.277 198 P C 0.183 177.473 177.300 -0.017 0.000 1.271 198 P CA -0.421 62.671 63.100 -0.014 0.000 0.795 198 P CB 0.674 32.370 31.700 -0.006 0.000 1.101 199 V N 0.617 120.520 119.914 -0.018 0.000 2.521 199 V HA 0.300 4.419 4.120 -0.001 0.000 0.286 199 V C 1.447 177.533 176.094 -0.013 0.000 1.034 199 V CA 0.340 62.626 62.300 -0.023 0.000 1.045 199 V CB 0.021 31.829 31.823 -0.024 0.000 0.974 199 V HN 0.816 nan 8.190 nan 0.000 0.480 200 G N 4.222 113.011 108.800 -0.018 0.000 2.563 200 G HA2 0.434 4.393 3.960 -0.001 0.000 0.283 200 G HA3 0.434 4.393 3.960 -0.001 0.000 0.283 200 G C -0.550 174.346 174.900 -0.006 0.000 1.309 200 G CA -0.532 44.563 45.100 -0.009 0.000 1.022 200 G HN 0.644 nan 8.290 nan 0.000 0.501 201 Q N -0.407 119.397 119.800 0.006 0.000 2.330 201 Q HA 0.304 4.644 4.340 -0.001 0.000 0.269 201 Q C -1.071 174.925 176.000 -0.006 0.000 1.022 201 Q CA -0.933 54.879 55.803 0.015 0.000 0.796 201 Q CB 2.645 31.415 28.738 0.054 0.000 1.271 201 Q HN 0.358 nan 8.270 nan 0.000 0.450 202 L N 2.966 124.151 121.223 -0.063 0.000 2.453 202 L HA 0.069 4.408 4.340 -0.001 0.000 0.272 202 L C -0.183 176.687 176.870 0.001 0.000 1.182 202 L CA 0.615 55.338 54.840 -0.194 0.000 0.858 202 L CB -0.108 41.725 42.059 -0.378 0.000 1.120 202 L HN 0.696 nan 8.230 nan 0.000 0.474 203 W N 3.868 125.219 121.300 0.085 0.000 7.168 203 W HA -0.299 4.360 4.660 -0.002 0.000 0.415 203 W C 0.253 176.807 176.519 0.059 0.000 1.614 203 W CA 0.172 57.563 57.345 0.076 0.000 1.165 203 W CB -1.690 27.814 29.460 0.074 0.000 2.824 203 W HN 0.575 nan 8.180 nan 0.000 1.619 204 M N 0.000 119.733 119.600 0.221 0.000 2.572 204 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 204 M CA 0.000 55.391 55.300 0.152 0.000 0.988 204 M CB 0.000 32.664 32.600 0.107 0.000 1.302 204 M HN 0.000 nan 8.290 nan 0.000 0.411