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 1ram_1_A DATA FIRST_RESID 19 DATA SEQUENCE PYVEIIEQPK QRGMRFRYKC EGRSAGSIPG ERSTDTTKTH PTIKINGYTG DATA SEQUENCE PGTVRISLVT KDPPHRPHPH ELVGKDCRDG YYEADLCPDR SIHSFQNLGI DATA SEQUENCE QCVKKRDLEQ AISQRIQTNN NPFHVPIEEQ RGDYDLNAVR LCFQVTVRDP DATA SEQUENCE AGRPLLLTPV LSHPIFDNRA PNTAELKICR VNRNSGSCLG GDEIFLLCDK DATA SEQUENCE VQKEDIEVYF TGPGWEARGS FSQADVHRQV AIVFRTPPYA DPSLQAPVRV DATA SEQUENCE SMQLRRPSDR ELSEPMEFQY LPD 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.376 177.300 0.126 0.000 1.155 19 P CA 0.000 63.141 63.100 0.068 0.000 0.800 19 P CB 0.000 31.724 31.700 0.039 0.000 0.726 20 Y N -1.940 118.371 120.300 0.018 0.000 2.480 20 Y HA 0.678 5.228 4.550 0.000 0.000 0.329 20 Y C -1.501 174.398 175.900 -0.003 0.000 1.127 20 Y CA -1.263 56.840 58.100 0.005 0.000 1.037 20 Y CB 0.402 38.867 38.460 0.008 0.000 1.320 20 Y HN 0.132 nan 8.280 nan 0.000 0.446 21 V N 4.289 124.282 119.914 0.132 0.000 2.607 21 V HA 0.461 4.581 4.120 0.000 0.000 0.289 21 V C -0.205 175.950 176.094 0.101 0.000 1.053 21 V CA -0.333 61.988 62.300 0.036 0.000 0.996 21 V CB 1.100 32.938 31.823 0.026 0.000 0.995 21 V HN 0.888 nan 8.190 nan 0.000 0.476 22 E N 3.938 124.133 120.200 -0.009 0.000 2.383 22 E HA 0.547 4.898 4.350 0.000 0.000 0.275 22 E C -1.468 175.065 176.600 -0.111 0.000 0.918 22 E CA -0.967 55.440 56.400 0.011 0.000 0.764 22 E CB 2.482 32.237 29.700 0.092 0.000 1.252 22 E HN 0.444 nan 8.360 nan 0.000 0.449 23 I N 3.378 123.881 120.570 -0.111 0.000 2.287 23 I HA 0.075 4.246 4.170 0.000 0.000 0.290 23 I C 0.450 176.503 176.117 -0.107 0.000 1.069 23 I CA -0.498 60.698 61.300 -0.173 0.000 1.237 23 I CB 0.569 38.475 38.000 -0.157 0.000 1.418 23 I HN 0.627 nan 8.210 nan 0.000 0.481 24 I N 4.208 124.709 120.570 -0.116 0.000 2.676 24 I HA -0.084 4.086 4.170 0.000 0.000 0.259 24 I C 0.951 177.032 176.117 -0.060 0.000 1.194 24 I CA 1.024 62.276 61.300 -0.080 0.000 1.473 24 I CB -0.688 37.252 38.000 -0.099 0.000 1.096 24 I HN 0.567 nan 8.210 nan 0.000 0.443 25 E N 0.464 120.625 120.200 -0.066 0.000 2.367 25 E HA 0.220 4.570 4.350 0.000 0.000 0.292 25 E C -0.878 175.709 176.600 -0.021 0.000 0.900 25 E CA -0.432 55.950 56.400 -0.029 0.000 0.807 25 E CB 0.844 30.531 29.700 -0.021 0.000 1.337 25 E HN 0.013 nan 8.360 nan 0.000 0.394 26 Q N 4.451 124.232 119.800 -0.032 0.000 2.354 26 Q HA 0.345 4.685 4.340 0.000 0.000 0.244 26 Q C -2.012 173.992 176.000 0.007 0.000 0.969 26 Q CA -1.714 54.022 55.803 -0.112 0.000 0.885 26 Q CB 0.792 29.360 28.738 -0.284 0.000 1.241 26 Q HN 0.497 nan 8.270 nan 0.000 0.461 27 P HA 0.071 nan 4.420 nan 0.000 0.274 27 P C -0.630 176.806 177.300 0.226 0.000 1.231 27 P CA -0.245 62.932 63.100 0.127 0.000 0.790 27 P CB 0.752 32.515 31.700 0.104 0.000 0.951 28 K N 1.990 122.500 120.400 0.183 0.000 2.447 28 K HA -0.071 4.249 4.320 0.000 0.000 0.281 28 K C 1.556 178.272 176.600 0.193 0.000 1.031 28 K CA 0.188 56.582 56.287 0.178 0.000 1.019 28 K CB 0.188 32.766 32.500 0.129 0.000 0.918 28 K HN 0.359 nan 8.250 nan 0.000 0.476 29 Q N 3.435 123.333 119.800 0.165 0.000 2.084 29 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 29 Q C -0.098 176.008 176.000 0.178 0.000 0.978 29 Q CA 1.453 57.316 55.803 0.099 0.000 0.844 29 Q CB 0.290 28.983 28.738 -0.074 0.000 0.898 29 Q HN 0.574 nan 8.270 nan 0.000 0.426 30 R N -3.454 117.139 120.500 0.155 0.000 2.869 30 R HA 0.617 4.957 4.340 0.000 0.000 0.263 30 R C 0.257 176.619 176.300 0.102 0.000 1.066 30 R CA -0.394 55.795 56.100 0.149 0.000 0.960 30 R CB 0.835 31.214 30.300 0.130 0.000 1.221 30 R HN 0.070 nan 8.270 nan 0.000 0.474 31 G N -0.222 108.625 108.800 0.079 0.000 2.194 31 G HA2 -0.198 3.762 3.960 0.000 0.000 0.236 31 G HA3 -0.198 3.762 3.960 0.000 0.000 0.236 31 G C -0.086 174.856 174.900 0.070 0.000 0.987 31 G CA -0.080 45.057 45.100 0.061 0.000 0.635 31 G HN 0.364 nan 8.290 nan 0.000 0.520 32 M N 1.824 121.482 119.600 0.097 0.000 2.114 32 M HA 0.344 4.824 4.480 0.000 0.000 0.332 32 M C 0.700 177.072 176.300 0.120 0.000 1.014 32 M CA -0.667 54.707 55.300 0.125 0.000 0.956 32 M CB 1.385 34.092 32.600 0.179 0.000 1.551 32 M HN 0.414 nan 8.290 nan 0.000 0.427 33 R N 1.970 122.526 120.500 0.093 0.000 2.441 33 R HA 0.504 4.844 4.340 0.000 0.000 0.284 33 R C -1.144 175.288 176.300 0.221 0.000 1.070 33 R CA -0.464 55.669 56.100 0.057 0.000 1.047 33 R CB 0.486 30.806 30.300 0.033 0.000 1.016 33 R HN 0.245 nan 8.270 nan 0.000 0.477 34 F N 2.162 122.087 119.950 -0.040 0.000 2.438 34 F HA 0.296 4.824 4.527 0.000 0.000 0.356 34 F C 0.829 176.493 175.800 -0.228 0.000 1.099 34 F CA -0.894 57.043 58.000 -0.106 0.000 1.185 34 F CB 0.479 39.417 39.000 -0.104 0.000 1.115 34 F HN 0.316 nan 8.300 nan 0.000 0.526 35 R N 2.816 123.314 120.500 -0.003 0.000 2.457 35 R HA 0.308 4.649 4.340 0.000 0.000 0.284 35 R C -0.706 175.498 176.300 -0.160 0.000 1.024 35 R CA -0.771 55.295 56.100 -0.056 0.000 1.025 35 R CB 0.370 30.682 30.300 0.020 0.000 1.063 35 R HN 0.453 nan 8.270 nan 0.000 0.493 36 Y N 0.842 121.145 120.300 0.005 0.000 2.334 36 Y HA 0.156 4.706 4.550 0.000 0.000 0.325 36 Y C 1.887 177.769 175.900 -0.030 0.000 1.308 36 Y CA -0.307 57.777 58.100 -0.027 0.000 1.389 36 Y CB 0.720 39.170 38.460 -0.015 0.000 1.328 36 Y HN 0.432 nan 8.280 nan 0.000 0.532 37 K N 0.576 121.053 120.400 0.128 0.000 2.152 37 K HA -0.171 4.150 4.320 0.000 0.000 0.206 37 K C 1.719 178.350 176.600 0.053 0.000 1.048 37 K CA 1.723 58.041 56.287 0.052 0.000 0.933 37 K CB -0.465 32.051 32.500 0.026 0.000 0.721 37 K HN 0.936 nan 8.250 nan 0.000 0.447 38 C N 0.265 119.608 119.300 0.072 0.000 2.460 38 C HA 0.088 4.548 4.460 0.000 0.000 0.291 38 C C 1.309 176.328 174.990 0.048 0.000 1.493 38 C CA 0.079 59.121 59.018 0.039 0.000 1.748 38 C CB -1.086 26.660 27.740 0.010 0.000 1.656 38 C HN 0.364 nan 8.230 nan 0.000 0.576 39 E N 0.151 120.392 120.200 0.068 0.000 2.514 39 E HA 0.417 4.767 4.350 0.000 0.000 0.215 39 E C 0.850 177.471 176.600 0.035 0.000 0.946 39 E CA 0.513 56.948 56.400 0.059 0.000 1.038 39 E CB 1.035 30.788 29.700 0.088 0.000 1.069 39 E HN 0.763 nan 8.360 nan 0.000 0.503 40 G N 1.612 110.427 108.800 0.025 0.000 2.326 40 G HA2 -0.095 3.865 3.960 0.000 0.000 0.478 40 G HA3 -0.095 3.865 3.960 0.000 0.000 0.478 40 G C -0.541 174.356 174.900 -0.005 0.000 1.551 40 G CA -0.938 44.167 45.100 0.008 0.000 0.946 40 G HN 0.114 nan 8.290 nan 0.000 0.671 41 R N -0.448 120.042 120.500 -0.015 0.000 2.547 41 R HA 0.419 4.759 4.340 0.000 0.000 0.258 41 R C 0.374 176.654 176.300 -0.034 0.000 1.115 41 R CA 0.450 56.532 56.100 -0.030 0.000 1.152 41 R CB -0.191 30.088 30.300 -0.035 0.000 1.221 41 R HN 1.021 nan 8.270 nan 0.000 0.539 42 S N -0.634 115.051 115.700 -0.024 0.000 2.603 42 S HA 0.713 5.183 4.470 0.000 0.000 0.274 42 S C -0.858 173.734 174.600 -0.013 0.000 1.168 42 S CA -0.875 57.312 58.200 -0.021 0.000 0.963 42 S CB 2.034 65.227 63.200 -0.013 0.000 1.078 42 S HN 0.299 nan 8.310 nan 0.000 0.477 43 A N 2.211 125.020 122.820 -0.017 0.000 2.355 43 A HA 0.881 5.201 4.320 0.000 0.000 0.317 43 A C 1.350 178.937 177.584 0.006 0.000 1.094 43 A CA -0.399 51.634 52.037 -0.007 0.000 0.764 43 A CB 0.610 19.592 19.000 -0.029 0.000 1.230 43 A HN 1.873 nan 8.150 nan 0.000 0.448 44 G N 1.605 110.419 108.800 0.023 0.000 2.960 44 G HA2 -0.119 3.841 3.960 0.000 0.000 0.269 44 G HA3 -0.119 3.841 3.960 0.000 0.000 0.269 44 G C 0.769 175.689 174.900 0.034 0.000 1.073 44 G CA 2.197 47.318 45.100 0.034 0.000 0.743 44 G HN 2.845 nan 8.290 nan 0.000 0.661 45 S N -2.475 113.246 115.700 0.035 0.000 2.648 45 S HA -0.030 4.440 4.470 0.000 0.000 0.852 45 S C -0.421 174.219 174.600 0.067 0.000 0.762 45 S CA -0.146 58.076 58.200 0.036 0.000 1.601 45 S CB -1.539 61.674 63.200 0.023 0.000 1.154 45 S HN 1.070 nan 8.310 nan 0.000 0.252 46 I N 5.129 125.737 120.570 0.064 0.000 2.742 46 I HA 0.232 4.402 4.170 0.000 0.000 0.287 46 I C -1.060 175.145 176.117 0.147 0.000 1.186 46 I CA -0.638 60.719 61.300 0.094 0.000 1.417 46 I CB 0.301 38.341 38.000 0.067 0.000 1.377 46 I HN 0.563 nan 8.210 nan 0.000 0.556 47 P HA 0.247 nan 4.420 nan 0.000 0.283 47 P C -0.277 177.118 177.300 0.158 0.000 1.278 47 P CA -0.480 62.743 63.100 0.205 0.000 0.834 47 P CB 1.017 32.802 31.700 0.142 0.000 1.150 48 G N -0.126 108.740 108.800 0.109 0.000 2.467 48 G HA2 0.036 3.997 3.960 0.000 0.000 0.257 48 G HA3 0.036 3.997 3.960 0.000 0.000 0.257 48 G C 0.849 175.790 174.900 0.070 0.000 1.227 48 G CA -0.295 44.850 45.100 0.076 0.000 0.835 48 G HN 0.683 nan 8.290 nan 0.000 0.556 49 E N 1.244 121.500 120.200 0.094 0.000 2.187 49 E HA -0.188 4.162 4.350 0.000 0.000 0.199 49 E C 1.622 178.262 176.600 0.068 0.000 1.004 49 E CA 0.885 57.350 56.400 0.109 0.000 0.813 49 E CB 0.015 29.811 29.700 0.160 0.000 0.736 49 E HN 0.519 nan 8.360 nan 0.000 0.468 50 R N 0.719 121.243 120.500 0.039 0.000 2.568 50 R HA 0.200 4.540 4.340 0.000 0.000 0.288 50 R C -0.244 176.056 176.300 -0.001 0.000 1.077 50 R CA -0.330 55.782 56.100 0.018 0.000 1.102 50 R CB 0.573 30.878 30.300 0.008 0.000 1.278 50 R HN -0.070 nan 8.270 nan 0.000 0.560 51 S N 0.766 116.468 115.700 0.003 0.000 2.584 51 S HA 0.260 4.731 4.470 0.000 0.000 0.273 51 S C 0.256 174.858 174.600 0.003 0.000 1.311 51 S CA -0.133 58.060 58.200 -0.012 0.000 1.034 51 S CB 1.427 64.621 63.200 -0.011 0.000 0.939 51 S HN 0.405 nan 8.310 nan 0.000 0.513 52 T N -0.916 113.635 114.554 -0.005 0.000 2.982 52 T HA 0.282 4.632 4.350 0.000 0.000 0.321 52 T C 0.563 175.265 174.700 0.003 0.000 1.229 52 T CA -0.908 61.195 62.100 0.004 0.000 1.044 52 T CB 1.156 70.026 68.868 0.003 0.000 1.184 52 T HN 0.527 nan 8.240 nan 0.000 0.477 53 D N 2.202 122.609 120.400 0.011 0.000 2.263 53 D HA -0.298 4.342 4.640 0.000 0.000 0.193 53 D C 1.523 177.828 176.300 0.008 0.000 1.013 53 D CA 2.443 56.451 54.000 0.013 0.000 0.892 53 D CB -1.019 39.790 40.800 0.015 0.000 0.909 53 D HN 0.726 nan 8.370 nan 0.000 0.449 54 T N -0.669 113.887 114.554 0.004 0.000 2.735 54 T HA -0.016 4.334 4.350 0.000 0.000 0.256 54 T C 1.248 175.944 174.700 -0.006 0.000 1.042 54 T CA 0.894 62.995 62.100 0.001 0.000 1.147 54 T CB -0.369 68.499 68.868 0.001 0.000 0.865 54 T HN 0.066 nan 8.240 nan 0.000 0.421 55 T N 4.071 118.616 114.554 -0.015 0.000 2.874 55 T HA 0.361 4.711 4.350 0.000 0.000 0.321 55 T C -0.204 174.463 174.700 -0.055 0.000 1.075 55 T CA -0.992 61.090 62.100 -0.029 0.000 0.966 55 T CB 1.000 69.851 68.868 -0.028 0.000 1.001 55 T HN 0.272 nan 8.240 nan 0.000 0.476 56 K N 2.609 122.965 120.400 -0.073 0.000 2.350 56 K HA 0.316 4.636 4.320 0.000 0.000 0.279 56 K C -0.173 176.239 176.600 -0.314 0.000 1.027 56 K CA -0.257 55.943 56.287 -0.145 0.000 0.969 56 K CB 0.413 32.861 32.500 -0.087 0.000 0.954 56 K HN 0.573 nan 8.250 nan 0.000 0.474 57 T N 0.615 114.941 114.554 -0.380 0.000 2.916 57 T HA 0.605 4.955 4.350 0.000 0.000 0.292 57 T C -0.775 173.618 174.700 -0.513 0.000 1.055 57 T CA -0.786 61.065 62.100 -0.415 0.000 1.009 57 T CB 1.051 69.827 68.868 -0.154 0.000 1.118 57 T HN 0.775 nan 8.240 nan 0.000 0.497 58 H N -0.316 118.765 119.070 0.019 0.000 2.980 58 H HA 0.483 5.039 4.556 0.000 0.000 0.367 58 H C -2.949 172.407 175.328 0.046 0.000 1.206 58 H CA -2.374 53.697 56.048 0.038 0.000 1.126 58 H CB 1.927 31.705 29.762 0.026 0.000 1.838 58 H HN 0.401 nan 8.280 nan 0.000 0.552 59 P HA -0.007 nan 4.420 nan 0.000 0.258 59 P C -0.805 176.604 177.300 0.182 0.000 1.187 59 P CA 0.548 63.791 63.100 0.238 0.000 0.767 59 P CB 0.360 32.287 31.700 0.378 0.000 0.770 60 T N 4.414 118.982 114.554 0.024 0.000 2.908 60 T HA 0.752 5.102 4.350 0.000 0.000 0.290 60 T C 0.228 174.815 174.700 -0.188 0.000 1.034 60 T CA -0.587 61.446 62.100 -0.111 0.000 1.010 60 T CB 0.974 69.772 68.868 -0.117 0.000 1.068 60 T HN 0.258 nan 8.240 nan 0.000 0.481 61 I N -0.887 119.549 120.570 -0.222 0.000 2.934 61 I HA 0.876 5.046 4.170 0.000 0.000 0.306 61 I C -1.080 174.899 176.117 -0.229 0.000 1.110 61 I CA -1.390 59.748 61.300 -0.271 0.000 1.019 61 I CB 2.438 40.226 38.000 -0.353 0.000 1.227 61 I HN 0.505 nan 8.210 nan 0.000 0.434 62 K N 4.287 124.564 120.400 -0.206 0.000 2.378 62 K HA 0.589 4.909 4.320 0.000 0.000 0.252 62 K C -1.582 174.903 176.600 -0.191 0.000 0.931 62 K CA -0.623 55.532 56.287 -0.220 0.000 0.794 62 K CB 1.824 34.215 32.500 -0.181 0.000 1.181 62 K HN 0.649 nan 8.250 nan 0.000 0.425 63 I N 3.941 124.402 120.570 -0.182 0.000 2.306 63 I HA 0.186 4.356 4.170 0.000 0.000 0.288 63 I C -0.749 175.252 176.117 -0.194 0.000 1.036 63 I CA -0.695 60.528 61.300 -0.130 0.000 1.221 63 I CB 0.320 38.328 38.000 0.014 0.000 1.385 63 I HN 0.668 nan 8.210 nan 0.000 0.472 64 N N 4.884 123.343 118.700 -0.401 0.000 2.411 64 N HA 0.446 5.186 4.740 0.000 0.000 0.259 64 N C 0.922 176.265 175.510 -0.279 0.000 1.103 64 N CA 0.146 52.911 53.050 -0.475 0.000 0.954 64 N CB 0.828 38.693 38.487 -1.037 0.000 1.085 64 N HN 0.878 nan 8.380 nan 0.000 0.485 65 G N 1.348 110.079 108.800 -0.115 0.000 2.255 65 G HA2 -0.252 3.708 3.960 0.000 0.000 0.239 65 G HA3 -0.252 3.708 3.960 0.000 0.000 0.239 65 G C -0.925 174.046 174.900 0.118 0.000 1.083 65 G CA -0.304 44.792 45.100 -0.006 0.000 0.826 65 G HN 0.673 nan 8.290 nan 0.000 0.493 66 Y N -0.906 119.358 120.300 -0.060 0.000 2.527 66 Y HA 0.489 5.039 4.550 0.000 0.000 0.328 66 Y C -0.800 175.089 175.900 -0.019 0.000 1.216 66 Y CA -0.014 58.070 58.100 -0.028 0.000 1.152 66 Y CB 1.211 39.663 38.460 -0.014 0.000 1.342 66 Y HN 0.439 nan 8.280 nan 0.000 0.465 67 T N 3.694 117.822 114.554 -0.709 0.000 3.041 67 T HA 0.768 5.118 4.350 0.000 0.000 0.321 67 T C -0.450 173.927 174.700 -0.539 0.000 1.184 67 T CA -0.117 61.764 62.100 -0.365 0.000 1.050 67 T CB 1.618 70.381 68.868 -0.174 0.000 1.159 67 T HN 1.513 nan 8.240 nan 0.000 0.469 68 G N 3.321 112.032 108.800 -0.149 0.000 2.298 68 G HA2 0.173 4.133 3.960 0.000 0.000 0.309 68 G HA3 0.173 4.133 3.960 0.000 0.000 0.309 68 G C -3.136 171.870 174.900 0.178 0.000 1.279 68 G CA -0.998 44.075 45.100 -0.045 0.000 1.042 68 G HN 0.672 nan 8.290 nan 0.000 0.480 69 P HA 0.419 nan 4.420 nan 0.000 0.263 69 P C 0.484 177.914 177.300 0.216 0.000 1.175 69 P CA 1.615 64.815 63.100 0.165 0.000 0.761 69 P CB 0.896 32.669 31.700 0.122 0.000 0.794 70 G N 0.719 109.589 108.800 0.118 0.000 2.328 70 G HA2 0.518 4.478 3.960 0.000 0.000 0.295 70 G HA3 0.518 4.478 3.960 0.000 0.000 0.295 70 G C -1.354 173.568 174.900 0.037 0.000 1.413 70 G CA -0.212 44.924 45.100 0.060 0.000 0.817 70 G HN 0.738 nan 8.290 nan 0.000 0.546 71 T N -2.705 111.861 114.554 0.020 0.000 2.906 71 T HA 0.791 5.141 4.350 0.000 0.000 0.295 71 T C -1.492 173.236 174.700 0.047 0.000 1.075 71 T CA -0.622 61.498 62.100 0.033 0.000 1.005 71 T CB 2.008 70.887 68.868 0.019 0.000 1.136 71 T HN 1.900 nan 8.240 nan 0.000 0.498 72 V N 2.304 122.272 119.914 0.090 0.000 2.569 72 V HA 0.734 4.854 4.120 0.000 0.000 0.301 72 V C -0.713 175.437 176.094 0.093 0.000 1.044 72 V CA -0.845 61.510 62.300 0.092 0.000 0.874 72 V CB 1.647 33.560 31.823 0.149 0.000 1.002 72 V HN 1.160 nan 8.190 nan 0.000 0.424 73 R N 6.305 126.809 120.500 0.008 0.000 2.514 73 R HA 0.692 5.033 4.340 0.000 0.000 0.301 73 R C -1.350 174.863 176.300 -0.145 0.000 0.962 73 R CA -0.740 55.357 56.100 -0.005 0.000 0.882 73 R CB 1.688 31.930 30.300 -0.097 0.000 1.143 73 R HN 0.764 nan 8.270 nan 0.000 0.452 74 I N 3.513 123.990 120.570 -0.156 0.000 2.502 74 I HA 0.139 4.309 4.170 0.000 0.000 0.276 74 I C 0.094 176.077 176.117 -0.222 0.000 1.057 74 I CA -0.409 60.657 61.300 -0.391 0.000 1.163 74 I CB 1.513 39.086 38.000 -0.711 0.000 1.288 74 I HN 0.600 nan 8.210 nan 0.000 0.479 75 S N 5.456 121.022 115.700 -0.223 0.000 2.661 75 S HA 0.651 5.121 4.470 0.000 0.000 0.265 75 S C -0.599 173.904 174.600 -0.162 0.000 1.225 75 S CA -0.241 57.878 58.200 -0.135 0.000 0.986 75 S CB 1.196 64.297 63.200 -0.164 0.000 1.008 75 S HN 0.399 nan 8.310 nan 0.000 0.565 76 L N 1.748 122.920 121.223 -0.086 0.000 2.381 76 L HA 0.747 5.087 4.340 0.000 0.000 0.268 76 L C -0.999 175.853 176.870 -0.029 0.000 0.997 76 L CA -0.436 54.351 54.840 -0.089 0.000 0.818 76 L CB 1.852 43.888 42.059 -0.038 0.000 1.310 76 L HN 0.622 nan 8.230 nan 0.000 0.416 77 V N -0.902 118.975 119.914 -0.062 0.000 3.114 77 V HA 0.736 4.857 4.120 0.000 0.000 0.308 77 V C -0.102 175.970 176.094 -0.036 0.000 1.168 77 V CA -0.702 61.614 62.300 0.028 0.000 1.015 77 V CB 1.518 33.375 31.823 0.056 0.000 1.050 77 V HN 0.818 nan 8.190 nan 0.000 0.433 78 T N -0.491 114.137 114.554 0.122 0.000 2.937 78 T HA 0.121 4.471 4.350 0.000 0.000 0.316 78 T C 0.949 175.701 174.700 0.087 0.000 1.079 78 T CA 0.573 62.734 62.100 0.103 0.000 1.131 78 T CB 0.708 69.730 68.868 0.256 0.000 1.000 78 T HN 1.107 nan 8.240 nan 0.000 0.549 79 K N 1.051 121.458 120.400 0.012 0.000 1.991 79 K HA -0.154 4.166 4.320 0.000 0.000 0.212 79 K C 0.035 176.730 176.600 0.158 0.000 1.049 79 K CA 1.477 57.790 56.287 0.043 0.000 0.932 79 K CB -0.162 32.353 32.500 0.027 0.000 0.717 79 K HN 0.671 nan 8.250 nan 0.000 0.441 80 D N 0.416 120.872 120.400 0.094 0.000 2.255 80 D HA 0.116 4.756 4.640 0.000 0.000 0.249 80 D C -1.717 174.437 176.300 -0.243 0.000 1.078 80 D CA -2.015 51.981 54.000 -0.007 0.000 0.896 80 D CB 1.188 41.969 40.800 -0.031 0.000 1.194 80 D HN -0.060 nan 8.370 nan 0.000 0.429 81 P HA -0.230 nan 4.420 nan 0.000 0.227 81 P C -2.069 174.727 177.300 -0.841 0.000 0.926 81 P CA 1.976 64.666 63.100 -0.684 0.000 1.077 81 P CB -1.121 30.389 31.700 -0.316 0.000 0.699 82 P HA 0.022 nan 4.420 nan 0.000 0.273 82 P C -0.544 176.623 177.300 -0.221 0.000 1.319 82 P CA 0.569 63.496 63.100 -0.287 0.000 0.885 82 P CB -0.422 31.185 31.700 -0.156 0.000 1.015 83 H N 4.113 123.097 119.070 -0.144 0.000 2.998 83 H HA 0.164 4.720 4.556 0.000 0.000 0.241 83 H C 0.746 176.143 175.328 0.115 0.000 1.852 83 H CA 0.094 56.107 56.048 -0.057 0.000 1.419 83 H CB -0.344 29.257 29.762 -0.268 0.000 1.793 83 H HN 0.225 nan 8.280 nan 0.000 0.553 84 R N 2.542 123.182 120.500 0.233 0.000 2.539 84 R HA 0.147 4.487 4.340 0.000 0.000 0.275 84 R C -2.191 174.295 176.300 0.311 0.000 1.077 84 R CA -1.615 54.641 56.100 0.260 0.000 1.097 84 R CB 0.173 30.647 30.300 0.290 0.000 1.018 84 R HN 0.318 nan 8.270 nan 0.000 0.483 85 P HA -0.036 nan 4.420 nan 0.000 0.271 85 P C -0.845 176.573 177.300 0.195 0.000 1.220 85 P CA 0.161 63.361 63.100 0.166 0.000 0.768 85 P CB 0.634 32.387 31.700 0.088 0.000 0.848 86 H N 5.129 124.216 119.070 0.028 0.000 2.679 86 H HA 0.134 4.690 4.556 0.000 0.000 0.369 86 H C -1.421 173.798 175.328 -0.180 0.000 1.178 86 H CA -1.298 54.708 56.048 -0.070 0.000 1.419 86 H CB 0.224 29.953 29.762 -0.056 0.000 1.458 86 H HN 0.262 nan 8.280 nan 0.000 0.605 87 P HA -0.087 nan 4.420 nan 0.000 0.217 87 P C -0.147 177.094 177.300 -0.098 0.000 1.151 87 P CA 0.998 63.855 63.100 -0.404 0.000 0.828 87 P CB 0.166 31.556 31.700 -0.518 0.000 0.788 88 H N 0.226 119.162 119.070 -0.223 0.000 2.830 88 H HA 0.115 4.671 4.556 0.000 0.000 0.382 88 H C 0.964 176.263 175.328 -0.050 0.000 1.423 88 H CA 0.046 56.060 56.048 -0.056 0.000 1.464 88 H CB -0.150 29.667 29.762 0.090 0.000 1.495 88 H HN 0.251 nan 8.280 nan 0.000 0.617 89 E N 0.177 120.398 120.200 0.035 0.000 2.383 89 E HA 0.439 4.789 4.350 0.000 0.000 0.275 89 E C -1.467 175.090 176.600 -0.072 0.000 0.918 89 E CA -1.114 55.273 56.400 -0.022 0.000 0.764 89 E CB 1.910 31.581 29.700 -0.048 0.000 1.252 89 E HN 0.129 nan 8.360 nan 0.000 0.449 90 L N 1.991 123.172 121.223 -0.070 0.000 2.334 90 L HA 0.501 4.841 4.340 0.000 0.000 0.277 90 L C -0.760 176.060 176.870 -0.084 0.000 1.075 90 L CA -0.527 54.261 54.840 -0.087 0.000 0.804 90 L CB 1.636 43.654 42.059 -0.069 0.000 1.174 90 L HN 0.567 nan 8.230 nan 0.000 0.438 91 V N 1.850 121.718 119.914 -0.076 0.000 2.808 91 V HA 1.097 5.217 4.120 0.000 0.000 0.308 91 V C -0.295 175.774 176.094 -0.043 0.000 1.099 91 V CA 0.333 62.591 62.300 -0.070 0.000 0.920 91 V CB 1.011 32.790 31.823 -0.073 0.000 1.014 91 V HN 1.116 nan 8.190 nan 0.000 0.425 92 G N 3.437 112.211 108.800 -0.043 0.000 2.356 92 G HA2 0.223 4.183 3.960 0.000 0.000 0.266 92 G HA3 0.223 4.183 3.960 0.000 0.000 0.266 92 G C -0.663 174.218 174.900 -0.032 0.000 1.312 92 G CA -0.416 44.673 45.100 -0.019 0.000 0.922 92 G HN 1.365 nan 8.290 nan 0.000 0.480 93 K N 0.438 120.834 120.400 -0.006 0.000 2.440 93 K HA 0.175 4.495 4.320 0.000 0.000 0.270 93 K C 0.121 176.639 176.600 -0.135 0.000 0.980 93 K CA 1.078 57.342 56.287 -0.040 0.000 0.953 93 K CB 0.276 32.781 32.500 0.008 0.000 0.925 93 K HN 0.547 nan 8.250 nan 0.000 0.497 94 D N -0.244 120.025 120.400 -0.219 0.000 3.027 94 D HA -0.207 4.433 4.640 0.000 0.000 0.224 94 D C -0.167 175.875 176.300 -0.430 0.000 1.193 94 D CA 1.024 54.788 54.000 -0.393 0.000 0.858 94 D CB -1.611 38.804 40.800 -0.641 0.000 1.104 94 D HN 0.490 nan 8.370 nan 0.000 0.406 95 C N 0.140 119.278 119.300 -0.270 0.000 2.422 95 C HA 0.725 5.185 4.460 0.000 0.000 0.364 95 C C 0.981 175.792 174.990 -0.299 0.000 1.251 95 C CA -0.501 58.370 59.018 -0.245 0.000 2.441 95 C CB 1.199 28.853 27.740 -0.145 0.000 2.393 95 C HN 0.497 nan 8.230 nan 0.000 0.606 96 R N 0.206 120.436 120.500 -0.451 0.000 3.737 96 R HA 0.340 4.680 4.340 0.000 0.000 0.240 96 R C -1.266 174.565 176.300 -0.781 0.000 1.044 96 R CA -0.247 55.565 56.100 -0.481 0.000 1.164 96 R CB -0.192 29.877 30.300 -0.385 0.000 1.244 96 R HN 0.657 nan 8.270 nan 0.000 0.537 97 D N 2.644 122.778 120.400 -0.442 0.000 3.012 97 D HA -0.138 4.502 4.640 0.000 0.000 0.222 97 D C 0.913 177.078 176.300 -0.225 0.000 1.167 97 D CA 2.685 56.500 54.000 -0.309 0.000 0.854 97 D CB -1.071 39.597 40.800 -0.220 0.000 1.107 97 D HN 1.393 nan 8.370 nan 0.000 0.421 98 G N -1.136 107.522 108.800 -0.236 0.000 2.136 98 G HA2 -0.216 3.745 3.960 0.000 0.000 0.242 98 G HA3 -0.216 3.745 3.960 0.000 0.000 0.242 98 G C -0.023 174.881 174.900 0.007 0.000 0.989 98 G CA 0.595 45.641 45.100 -0.089 0.000 0.682 98 G HN 0.995 nan 8.290 nan 0.000 0.522 99 Y N -2.728 117.535 120.300 -0.060 0.000 2.571 99 Y HA 0.757 5.307 4.550 0.000 0.000 0.341 99 Y C -0.468 175.415 175.900 -0.030 0.000 1.076 99 Y CA -3.063 55.001 58.100 -0.061 0.000 1.029 99 Y CB 0.603 39.022 38.460 -0.070 0.000 1.308 99 Y HN 0.452 nan 8.280 nan 0.000 0.461 100 Y N 1.503 121.827 120.300 0.041 0.000 2.354 100 Y HA 0.693 5.243 4.550 0.000 0.000 0.322 100 Y C -0.782 175.159 175.900 0.069 0.000 1.253 100 Y CA -0.877 57.199 58.100 -0.039 0.000 1.272 100 Y CB 1.635 39.996 38.460 -0.165 0.000 1.255 100 Y HN 0.887 nan 8.280 nan 0.000 0.500 101 E N 2.127 122.213 120.200 -0.189 0.000 2.347 101 E HA 0.716 5.066 4.350 0.000 0.000 0.285 101 E C -2.017 174.435 176.600 -0.246 0.000 0.925 101 E CA -0.384 56.023 56.400 0.012 0.000 0.779 101 E CB 1.619 31.377 29.700 0.096 0.000 1.233 101 E HN 0.926 nan 8.360 nan 0.000 0.414 102 A N 3.115 125.959 122.820 0.040 0.000 2.590 102 A HA 0.459 4.779 4.320 0.000 0.000 0.294 102 A C -1.729 175.915 177.584 0.101 0.000 1.046 102 A CA -0.936 51.120 52.037 0.032 0.000 0.684 102 A CB 1.123 20.159 19.000 0.061 0.000 1.279 102 A HN 0.511 nan 8.150 nan 0.000 0.415 103 D N 1.391 121.821 120.400 0.050 0.000 2.371 103 D HA 0.383 5.024 4.640 0.000 0.000 0.256 103 D C 0.097 176.413 176.300 0.027 0.000 1.193 103 D CA 0.257 54.279 54.000 0.037 0.000 0.881 103 D CB 0.718 41.531 40.800 0.022 0.000 1.143 103 D HN 0.341 nan 8.370 nan 0.000 0.473 104 L N 2.532 123.755 121.223 -0.001 0.000 2.490 104 L HA -0.021 4.319 4.340 0.000 0.000 0.274 104 L C 0.450 177.285 176.870 -0.059 0.000 1.201 104 L CA -0.288 54.486 54.840 -0.111 0.000 0.869 104 L CB 0.398 42.431 42.059 -0.043 0.000 1.123 104 L HN 0.540 nan 8.230 nan 0.000 0.484 105 C N 7.557 126.795 119.300 -0.104 0.000 2.648 105 C HA 0.234 4.694 4.460 0.000 0.000 0.419 105 C C -0.791 174.248 174.990 0.082 0.000 1.352 105 C CA -1.037 57.994 59.018 0.022 0.000 1.816 105 C CB -0.018 27.761 27.740 0.066 0.000 2.598 105 C HN 0.788 nan 8.230 nan 0.000 0.598 106 P HA 0.086 nan 4.420 nan 0.000 0.255 106 P C 0.166 177.492 177.300 0.043 0.000 1.248 106 P CA 1.032 64.175 63.100 0.071 0.000 0.807 106 P CB 0.051 31.782 31.700 0.052 0.000 1.150 107 D N -0.846 119.580 120.400 0.044 0.000 2.696 107 D HA 0.243 4.883 4.640 0.000 0.000 0.269 107 D C 0.070 176.386 176.300 0.027 0.000 1.319 107 D CA -0.374 53.638 54.000 0.019 0.000 0.826 107 D CB 0.513 41.317 40.800 0.007 0.000 1.086 107 D HN -0.056 nan 8.370 nan 0.000 0.481 108 R N -0.461 120.078 120.500 0.065 0.000 2.680 108 R HA 0.341 4.681 4.340 0.000 0.000 0.269 108 R C 0.095 176.423 176.300 0.046 0.000 1.026 108 R CA -0.324 55.806 56.100 0.050 0.000 0.889 108 R CB 1.672 32.020 30.300 0.080 0.000 1.241 108 R HN -0.050 nan 8.270 nan 0.000 0.463 109 S N 0.473 116.105 115.700 -0.113 0.000 2.578 109 S HA 0.343 4.813 4.470 0.000 0.000 0.228 109 S C 0.185 174.465 174.600 -0.533 0.000 1.022 109 S CA -0.123 57.930 58.200 -0.245 0.000 0.967 109 S CB 0.354 63.470 63.200 -0.139 0.000 0.914 109 S HN 0.293 nan 8.310 nan 0.000 0.515 110 I N 2.860 123.134 120.570 -0.494 0.000 2.354 110 I HA 0.425 4.595 4.170 0.000 0.000 0.292 110 I C -0.752 175.061 176.117 -0.507 0.000 0.989 110 I CA -0.922 60.105 61.300 -0.455 0.000 1.188 110 I CB 1.109 38.971 38.000 -0.230 0.000 1.342 110 I HN 0.252 nan 8.210 nan 0.000 0.457 111 H N 3.630 122.581 119.070 -0.198 0.000 2.589 111 H HA 0.549 5.105 4.556 0.000 0.000 0.335 111 H C -0.500 174.404 175.328 -0.706 0.000 1.019 111 H CA -0.688 55.136 56.048 -0.374 0.000 1.213 111 H CB 1.416 31.009 29.762 -0.281 0.000 1.472 111 H HN 0.433 nan 8.280 nan 0.000 0.508 112 S N 2.643 118.022 115.700 -0.535 0.000 2.578 112 S HA 0.409 4.879 4.470 0.000 0.000 0.283 112 S C -0.924 173.168 174.600 -0.845 0.000 1.195 112 S CA -0.659 57.221 58.200 -0.533 0.000 1.050 112 S CB 0.508 63.623 63.200 -0.143 0.000 1.012 112 S HN 0.350 nan 8.310 nan 0.000 0.511 113 F N 2.052 122.025 119.950 0.038 0.000 2.513 113 F HA 0.329 4.856 4.527 0.000 0.000 0.358 113 F C 1.077 176.832 175.800 -0.076 0.000 1.118 113 F CA -0.783 57.194 58.000 -0.038 0.000 1.037 113 F CB 1.179 40.111 39.000 -0.112 0.000 1.276 113 F HN 0.605 nan 8.300 nan 0.000 0.446 114 Q N -0.153 119.604 119.800 -0.071 0.000 2.282 114 Q HA 0.228 4.568 4.340 0.000 0.000 0.206 114 Q C -0.233 175.669 176.000 -0.163 0.000 0.878 114 Q CA 0.125 55.702 55.803 -0.377 0.000 0.944 114 Q CB 0.666 28.912 28.738 -0.819 0.000 1.100 114 Q HN 0.468 nan 8.270 nan 0.000 0.509 115 N N 1.109 119.813 118.700 0.006 0.000 2.723 115 N HA 0.341 5.081 4.740 0.000 0.000 0.290 115 N C -1.677 173.876 175.510 0.073 0.000 1.882 115 N CA -0.025 53.046 53.050 0.034 0.000 0.851 115 N CB 0.777 39.291 38.487 0.045 0.000 1.234 115 N HN 0.171 nan 8.380 nan 0.000 0.491 116 L N 0.523 121.775 121.223 0.049 0.000 2.349 116 L HA 0.639 4.979 4.340 0.000 0.000 0.278 116 L C 0.374 177.239 176.870 -0.008 0.000 0.996 116 L CA -0.772 54.084 54.840 0.027 0.000 0.825 116 L CB 2.101 44.163 42.059 0.005 0.000 1.243 116 L HN 0.112 nan 8.230 nan 0.000 0.412 117 G N 3.569 112.348 108.800 -0.035 0.000 2.524 117 G HA2 0.742 4.703 3.960 0.000 0.000 0.310 117 G HA3 0.742 4.703 3.960 0.000 0.000 0.310 117 G C -1.129 173.697 174.900 -0.124 0.000 1.279 117 G CA -0.484 44.580 45.100 -0.060 0.000 0.974 117 G HN 0.414 nan 8.290 nan 0.000 0.484 118 I N 0.948 121.396 120.570 -0.202 0.000 2.330 118 I HA 0.275 4.445 4.170 0.000 0.000 0.289 118 I C 0.151 176.078 176.117 -0.318 0.000 1.001 118 I CA -0.334 60.753 61.300 -0.355 0.000 1.193 118 I CB 1.888 39.418 38.000 -0.784 0.000 1.345 118 I HN 0.333 nan 8.210 nan 0.000 0.461 119 Q N 6.843 126.494 119.800 -0.248 0.000 2.372 119 Q HA 0.352 4.692 4.340 0.000 0.000 0.259 119 Q C -0.725 175.045 176.000 -0.384 0.000 0.993 119 Q CA -0.855 54.809 55.803 -0.232 0.000 0.854 119 Q CB 1.224 29.877 28.738 -0.142 0.000 1.231 119 Q HN 0.887 nan 8.270 nan 0.000 0.462 120 C N 2.653 121.625 119.300 -0.547 0.000 2.527 120 C HA 0.656 5.116 4.460 0.000 0.000 0.396 120 C C 0.852 175.563 174.990 -0.465 0.000 1.289 120 C CA -1.104 57.312 59.018 -1.003 0.000 2.047 120 C CB -0.859 26.419 27.740 -0.769 0.000 2.568 120 C HN 0.611 nan 8.230 nan 0.000 0.573 121 V N 1.612 121.323 119.914 -0.339 0.000 2.904 121 V HA 0.506 4.626 4.120 0.000 0.000 0.305 121 V C 0.055 176.207 176.094 0.096 0.000 1.067 121 V CA -0.726 61.550 62.300 -0.040 0.000 1.044 121 V CB 0.522 32.332 31.823 -0.022 0.000 1.050 121 V HN 0.926 nan 8.190 nan 0.000 0.475 122 K N 1.926 122.402 120.400 0.127 0.000 2.218 122 K HA 0.318 4.638 4.320 0.000 0.000 0.276 122 K C 0.671 177.324 176.600 0.088 0.000 1.022 122 K CA -0.526 55.842 56.287 0.135 0.000 0.946 122 K CB 1.209 33.746 32.500 0.063 0.000 1.000 122 K HN 0.612 nan 8.250 nan 0.000 0.468 123 K N 1.539 121.997 120.400 0.097 0.000 2.173 123 K HA -0.254 4.066 4.320 0.000 0.000 0.207 123 K C 2.118 178.747 176.600 0.049 0.000 1.046 123 K CA 1.620 57.953 56.287 0.077 0.000 0.929 123 K CB -0.087 32.460 32.500 0.079 0.000 0.720 123 K HN 0.461 nan 8.250 nan 0.000 0.453 124 R N 1.252 121.775 120.500 0.037 0.000 2.081 124 R HA -0.137 4.204 4.340 0.000 0.000 0.235 124 R C 0.531 176.842 176.300 0.017 0.000 1.131 124 R CA 1.984 58.098 56.100 0.023 0.000 0.960 124 R CB 0.025 30.333 30.300 0.013 0.000 0.856 124 R HN 0.107 nan 8.270 nan 0.000 0.436 125 D N 0.614 121.024 120.400 0.016 0.000 2.319 125 D HA -0.017 4.623 4.640 0.000 0.000 0.230 125 D C 1.317 177.613 176.300 -0.008 0.000 1.094 125 D CA 0.030 54.033 54.000 0.005 0.000 0.856 125 D CB 0.267 41.070 40.800 0.006 0.000 0.915 125 D HN 0.247 nan 8.370 nan 0.000 0.517 126 L N 0.356 121.576 121.223 -0.005 0.000 2.046 126 L HA -0.195 4.145 4.340 0.000 0.000 0.208 126 L C 1.630 178.472 176.870 -0.046 0.000 1.077 126 L CA 1.541 56.358 54.840 -0.038 0.000 0.747 126 L CB 0.174 42.227 42.059 -0.011 0.000 0.896 126 L HN -0.139 nan 8.230 nan 0.000 0.432 127 E N -0.306 119.888 120.200 -0.009 0.000 2.153 127 E HA -0.269 4.081 4.350 0.000 0.000 0.194 127 E C 2.027 178.622 176.600 -0.009 0.000 0.988 127 E CA 1.142 57.542 56.400 0.001 0.000 0.811 127 E CB -0.189 29.521 29.700 0.016 0.000 0.746 127 E HN 0.552 nan 8.360 nan 0.000 0.466 128 Q N -0.195 119.597 119.800 -0.013 0.000 2.187 128 Q HA -0.045 4.295 4.340 0.000 0.000 0.199 128 Q C 1.946 177.931 176.000 -0.024 0.000 0.957 128 Q CA 1.029 56.825 55.803 -0.013 0.000 0.857 128 Q CB -0.010 28.721 28.738 -0.011 0.000 0.929 128 Q HN 0.276 nan 8.270 nan 0.000 0.453 129 A N 2.067 124.861 122.820 -0.043 0.000 1.834 129 A HA -0.196 4.124 4.320 0.000 0.000 0.216 129 A C 1.995 179.538 177.584 -0.067 0.000 1.203 129 A CA 1.765 53.764 52.037 -0.064 0.000 0.621 129 A CB -0.953 17.985 19.000 -0.104 0.000 0.841 129 A HN 0.545 nan 8.150 nan 0.000 0.446 130 I N -0.621 119.893 120.570 -0.094 0.000 2.335 130 I HA -0.174 3.996 4.170 0.000 0.000 0.251 130 I C 2.176 178.287 176.117 -0.010 0.000 1.129 130 I CA 1.919 63.181 61.300 -0.063 0.000 1.402 130 I CB -1.969 36.001 38.000 -0.051 0.000 1.069 130 I HN 0.171 nan 8.210 nan 0.000 0.424 131 S N 0.356 116.053 115.700 -0.005 0.000 2.419 131 S HA -0.195 4.275 4.470 0.000 0.000 0.233 131 S C 1.973 176.579 174.600 0.009 0.000 1.016 131 S CA 1.144 59.349 58.200 0.008 0.000 0.974 131 S CB -0.308 62.896 63.200 0.007 0.000 0.786 131 S HN 0.548 nan 8.310 nan 0.000 0.492 132 Q N 0.409 120.210 119.800 0.002 0.000 2.172 132 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 132 Q C 2.026 178.043 176.000 0.028 0.000 0.964 132 Q CA 0.660 56.469 55.803 0.010 0.000 0.855 132 Q CB 0.083 28.821 28.738 -0.001 0.000 0.918 132 Q HN 0.323 nan 8.270 nan 0.000 0.444 133 R N 0.374 120.886 120.500 0.019 0.000 2.066 133 R HA -0.074 4.266 4.340 0.000 0.000 0.232 133 R C 2.306 178.624 176.300 0.030 0.000 1.131 133 R CA 0.930 57.049 56.100 0.031 0.000 0.955 133 R CB -0.790 29.520 30.300 0.018 0.000 0.851 133 R HN 0.367 nan 8.270 nan 0.000 0.432 134 I N 1.413 122.000 120.570 0.029 0.000 2.076 134 I HA -0.335 3.835 4.170 0.000 0.000 0.237 134 I C 2.907 179.040 176.117 0.027 0.000 1.059 134 I CA 1.577 62.895 61.300 0.030 0.000 1.317 134 I CB -0.741 37.278 38.000 0.031 0.000 1.037 134 I HN 0.261 nan 8.210 nan 0.000 0.398 135 Q N 0.492 120.308 119.800 0.026 0.000 2.133 135 Q HA -0.290 4.051 4.340 0.000 0.000 0.208 135 Q C 1.917 177.936 176.000 0.032 0.000 0.991 135 Q CA 2.522 58.340 55.803 0.025 0.000 0.867 135 Q CB -0.296 28.455 28.738 0.022 0.000 0.911 135 Q HN 0.390 nan 8.270 nan 0.000 0.417 136 T N 0.611 115.193 114.554 0.046 0.000 3.188 136 T HA 0.062 4.412 4.350 0.000 0.000 0.250 136 T C -0.123 174.590 174.700 0.022 0.000 1.077 136 T CA 0.174 62.315 62.100 0.068 0.000 0.967 136 T CB -0.287 68.673 68.868 0.154 0.000 1.006 136 T HN 0.445 nan 8.240 nan 0.000 0.552 137 N N 2.757 121.460 118.700 0.004 0.000 2.705 137 N HA -0.169 4.572 4.740 0.000 0.000 0.255 137 N C -0.807 174.653 175.510 -0.084 0.000 1.008 137 N CA 0.516 53.552 53.050 -0.024 0.000 0.742 137 N CB -1.589 36.884 38.487 -0.024 0.000 0.906 137 N HN 0.494 nan 8.380 nan 0.000 0.541 138 N N 1.348 120.005 118.700 -0.071 0.000 2.621 138 N HA 0.267 5.008 4.740 0.000 0.000 0.237 138 N C -1.152 174.313 175.510 -0.075 0.000 0.997 138 N CA -0.447 52.526 53.050 -0.128 0.000 0.918 138 N CB 0.320 38.757 38.487 -0.084 0.000 1.122 138 N HN 0.202 nan 8.380 nan 0.000 0.510 139 N N 4.874 123.505 118.700 -0.115 0.000 2.732 139 N HA 0.244 4.984 4.740 0.000 0.000 0.235 139 N C -2.121 173.245 175.510 -0.241 0.000 1.466 139 N CA -1.404 51.596 53.050 -0.084 0.000 0.751 139 N CB 1.283 39.759 38.487 -0.019 0.000 1.317 139 N HN 0.298 nan 8.380 nan 0.000 0.525 140 P HA -0.159 nan 4.420 nan 0.000 0.217 140 P C 0.582 177.491 177.300 -0.651 0.000 1.158 140 P CA 1.398 64.198 63.100 -0.500 0.000 0.887 140 P CB -0.001 31.385 31.700 -0.523 0.000 0.792 141 F N -2.015 117.811 119.950 -0.206 0.000 2.660 141 F HA 0.210 4.737 4.527 0.000 0.000 0.297 141 F C 0.663 176.438 175.800 -0.043 0.000 1.132 141 F CA -0.368 57.565 58.000 -0.111 0.000 1.372 141 F CB -1.577 37.449 39.000 0.043 0.000 1.003 141 F HN 0.019 nan 8.300 nan 0.000 0.524 142 H N -1.954 117.196 119.070 0.133 0.000 2.636 142 H HA -0.155 4.401 4.556 0.000 0.000 0.312 142 H C -0.024 175.362 175.328 0.096 0.000 1.106 142 H CA -0.005 56.096 56.048 0.088 0.000 1.139 142 H CB -2.058 27.741 29.762 0.062 0.000 1.423 142 H HN 0.027 nan 8.280 nan 0.000 0.407 143 V N 0.603 120.627 119.914 0.184 0.000 2.493 143 V HA 0.063 4.183 4.120 0.000 0.000 0.292 143 V C -1.476 174.683 176.094 0.109 0.000 1.016 143 V CA -1.115 61.266 62.300 0.136 0.000 1.097 143 V CB 0.399 32.294 31.823 0.120 0.000 0.947 143 V HN 0.118 nan 8.190 nan 0.000 0.479 144 P HA 0.172 nan 4.420 nan 0.000 0.272 144 P C 1.195 178.528 177.300 0.056 0.000 1.223 144 P CA -0.382 62.756 63.100 0.064 0.000 0.784 144 P CB 0.511 32.238 31.700 0.046 0.000 0.923 145 I N 1.397 121.998 120.570 0.051 0.000 2.248 145 I HA -0.254 3.916 4.170 0.000 0.000 0.248 145 I C 1.634 177.773 176.117 0.037 0.000 1.107 145 I CA 1.872 63.201 61.300 0.049 0.000 1.373 145 I CB -1.557 36.468 38.000 0.042 0.000 1.055 145 I HN 0.496 nan 8.210 nan 0.000 0.418 146 E N 1.781 121.998 120.200 0.028 0.000 2.013 146 E HA -0.232 4.118 4.350 0.000 0.000 0.202 146 E C 1.631 178.237 176.600 0.011 0.000 1.018 146 E CA 1.601 58.011 56.400 0.017 0.000 0.834 146 E CB -0.485 29.222 29.700 0.013 0.000 0.770 146 E HN 0.604 nan 8.360 nan 0.000 0.459 147 E N 1.448 121.653 120.200 0.010 0.000 2.382 147 E HA -0.119 4.231 4.350 0.000 0.000 0.190 147 E C 1.071 177.667 176.600 -0.007 0.000 1.125 147 E CA 0.418 56.815 56.400 -0.005 0.000 0.929 147 E CB 0.058 29.753 29.700 -0.009 0.000 1.053 147 E HN 0.443 nan 8.360 nan 0.000 0.475 148 Q N 0.486 120.294 119.800 0.013 0.000 2.373 148 Q HA 0.120 4.460 4.340 0.000 0.000 0.210 148 Q C 0.332 176.319 176.000 -0.021 0.000 0.913 148 Q CA -0.076 55.744 55.803 0.029 0.000 0.911 148 Q CB 0.384 29.177 28.738 0.092 0.000 1.040 148 Q HN 0.198 nan 8.270 nan 0.000 0.521 149 R N 0.824 121.318 120.500 -0.011 0.000 2.583 149 R HA 0.236 4.576 4.340 0.000 0.000 0.274 149 R C 0.188 176.434 176.300 -0.089 0.000 0.998 149 R CA 0.832 56.918 56.100 -0.023 0.000 1.081 149 R CB 0.098 30.394 30.300 -0.007 0.000 0.940 149 R HN 0.221 nan 8.270 nan 0.000 0.413 150 G N 1.997 110.735 108.800 -0.104 0.000 2.347 150 G HA2 -0.022 3.939 3.960 0.000 0.000 0.321 150 G HA3 -0.022 3.939 3.960 0.000 0.000 0.321 150 G C -1.733 173.057 174.900 -0.183 0.000 1.412 150 G CA -1.125 43.886 45.100 -0.148 0.000 0.990 150 G HN 0.525 nan 8.290 nan 0.000 0.637 151 D N -0.611 119.717 120.400 -0.120 0.000 2.339 151 D HA 0.524 5.164 4.640 0.000 0.000 0.245 151 D C -0.645 175.584 176.300 -0.118 0.000 1.115 151 D CA 0.682 54.657 54.000 -0.041 0.000 0.917 151 D CB 0.679 41.483 40.800 0.008 0.000 1.192 151 D HN 0.351 nan 8.370 nan 0.000 0.428 152 Y N 0.432 120.756 120.300 0.039 0.000 2.328 152 Y HA 0.171 4.721 4.550 0.000 0.000 0.333 152 Y C -0.136 175.820 175.900 0.093 0.000 0.958 152 Y CA -0.994 57.142 58.100 0.061 0.000 1.167 152 Y CB 1.259 39.705 38.460 -0.024 0.000 1.151 152 Y HN 0.259 nan 8.280 nan 0.000 0.470 153 D N 4.427 124.989 120.400 0.271 0.000 2.357 153 D HA 0.021 4.661 4.640 0.000 0.000 0.265 153 D C 0.576 177.051 176.300 0.293 0.000 1.334 153 D CA 0.528 54.660 54.000 0.221 0.000 0.984 153 D CB 0.591 41.491 40.800 0.166 0.000 1.077 153 D HN 0.659 nan 8.370 nan 0.000 0.514 154 L N 3.030 124.389 121.223 0.227 0.000 2.610 154 L HA 0.011 4.351 4.340 0.000 0.000 0.232 154 L C 1.333 178.357 176.870 0.258 0.000 1.149 154 L CA 0.175 55.143 54.840 0.215 0.000 0.872 154 L CB -0.197 42.019 42.059 0.262 0.000 0.992 154 L HN 0.268 nan 8.230 nan 0.000 0.447 155 N N 0.337 119.151 118.700 0.190 0.000 2.236 155 N HA 0.225 4.966 4.740 0.000 0.000 0.196 155 N C 0.126 175.719 175.510 0.138 0.000 1.114 155 N CA 0.253 53.368 53.050 0.107 0.000 0.859 155 N CB 1.047 39.575 38.487 0.068 0.000 0.982 155 N HN 0.168 nan 8.380 nan 0.000 0.493 156 A N 0.087 123.009 122.820 0.171 0.000 2.429 156 A HA 0.610 4.930 4.320 0.000 0.000 0.289 156 A C -0.953 176.557 177.584 -0.124 0.000 1.043 156 A CA -0.440 51.642 52.037 0.075 0.000 0.722 156 A CB 1.411 20.518 19.000 0.178 0.000 1.243 156 A HN -0.075 nan 8.150 nan 0.000 0.415 157 V N 2.433 122.254 119.914 -0.156 0.000 3.155 157 V HA 0.813 4.933 4.120 0.000 0.000 0.313 157 V C -0.784 175.171 176.094 -0.232 0.000 1.162 157 V CA -0.862 61.239 62.300 -0.331 0.000 1.048 157 V CB 2.447 34.093 31.823 -0.295 0.000 1.092 157 V HN 0.968 nan 8.190 nan 0.000 0.447 158 R N 2.307 122.675 120.500 -0.220 0.000 2.548 158 R HA 0.547 4.887 4.340 0.000 0.000 0.280 158 R C -1.473 174.717 176.300 -0.184 0.000 1.061 158 R CA -0.744 55.258 56.100 -0.163 0.000 0.915 158 R CB 1.716 31.927 30.300 -0.148 0.000 1.210 158 R HN 0.520 nan 8.270 nan 0.000 0.442 159 L N 1.256 122.357 121.223 -0.202 0.000 2.467 159 L HA 0.271 4.611 4.340 0.000 0.000 0.270 159 L C 0.501 177.172 176.870 -0.331 0.000 1.205 159 L CA -0.451 54.175 54.840 -0.357 0.000 0.828 159 L CB 0.753 42.468 42.059 -0.573 0.000 1.101 159 L HN 0.717 nan 8.230 nan 0.000 0.479 160 C N 3.003 122.055 119.300 -0.414 0.000 3.328 160 C HA 0.418 4.878 4.460 0.000 0.000 0.230 160 C C -0.110 174.716 174.990 -0.272 0.000 1.232 160 C CA -1.051 57.822 59.018 -0.241 0.000 1.431 160 C CB -1.430 26.199 27.740 -0.185 0.000 1.818 160 C HN 0.519 nan 8.230 nan 0.000 0.484 161 F N 3.164 123.019 119.950 -0.158 0.000 2.590 161 F HA 0.264 4.791 4.527 0.000 0.000 0.389 161 F C 1.048 176.757 175.800 -0.151 0.000 1.049 161 F CA 0.851 58.752 58.000 -0.165 0.000 1.199 161 F CB 0.460 39.398 39.000 -0.104 0.000 1.058 161 F HN 0.495 nan 8.300 nan 0.000 0.556 162 Q N 3.055 122.847 119.800 -0.013 0.000 2.454 162 Q HA 0.473 4.813 4.340 0.000 0.000 0.255 162 Q C -1.045 174.940 176.000 -0.025 0.000 1.034 162 Q CA -0.608 55.156 55.803 -0.066 0.000 0.736 162 Q CB 1.976 30.620 28.738 -0.157 0.000 1.210 162 Q HN 0.433 nan 8.270 nan 0.000 0.500 163 V N 1.659 121.578 119.914 0.009 0.000 2.567 163 V HA 0.486 4.606 4.120 0.000 0.000 0.289 163 V C 0.197 176.271 176.094 -0.033 0.000 1.049 163 V CA -0.351 61.958 62.300 0.015 0.000 0.969 163 V CB 1.779 33.632 31.823 0.051 0.000 0.995 163 V HN 0.647 nan 8.190 nan 0.000 0.471 164 T N 3.901 118.429 114.554 -0.044 0.000 2.840 164 T HA 0.640 4.990 4.350 0.000 0.000 0.287 164 T C -0.280 174.337 174.700 -0.137 0.000 0.991 164 T CA -0.386 61.664 62.100 -0.083 0.000 0.964 164 T CB 1.481 70.314 68.868 -0.058 0.000 0.954 164 T HN 0.719 nan 8.240 nan 0.000 0.438 165 V N 1.644 121.396 119.914 -0.269 0.000 3.184 165 V HA 0.774 4.894 4.120 0.000 0.000 0.308 165 V C -0.557 175.310 176.094 -0.380 0.000 1.243 165 V CA -1.458 60.521 62.300 -0.535 0.000 1.058 165 V CB 1.677 32.713 31.823 -1.312 0.000 1.183 165 V HN 0.751 nan 8.190 nan 0.000 0.471 166 R N 0.226 120.510 120.500 -0.359 0.000 2.902 166 R HA 0.646 4.986 4.340 0.000 0.000 0.258 166 R C -1.355 174.973 176.300 0.047 0.000 1.071 166 R CA -0.483 55.592 56.100 -0.042 0.000 1.024 166 R CB 1.466 31.831 30.300 0.109 0.000 1.184 166 R HN 1.031 nan 8.270 nan 0.000 0.492 167 D N -0.380 120.060 120.400 0.067 0.000 2.384 167 D HA 0.288 4.928 4.640 0.000 0.000 0.250 167 D C -1.970 174.395 176.300 0.110 0.000 1.029 167 D CA -1.735 52.322 54.000 0.095 0.000 0.990 167 D CB 1.175 42.003 40.800 0.048 0.000 1.175 167 D HN 0.022 nan 8.370 nan 0.000 0.532 168 P HA -0.205 nan 4.420 nan 0.000 0.216 168 P C 1.287 178.617 177.300 0.049 0.000 1.157 168 P CA 2.485 65.625 63.100 0.066 0.000 0.880 168 P CB -0.141 31.589 31.700 0.049 0.000 0.791 169 A N -1.396 121.449 122.820 0.041 0.000 2.032 169 A HA 0.021 4.341 4.320 0.000 0.000 0.221 169 A C 1.954 179.559 177.584 0.034 0.000 1.165 169 A CA 2.152 54.207 52.037 0.031 0.000 0.645 169 A CB -1.402 17.613 19.000 0.025 0.000 0.807 169 A HN 0.336 nan 8.150 nan 0.000 0.453 170 G N -2.850 105.978 108.800 0.046 0.000 2.211 170 G HA2 -0.152 3.808 3.960 0.000 0.000 0.201 170 G HA3 -0.152 3.808 3.960 0.000 0.000 0.201 170 G C 0.293 175.218 174.900 0.043 0.000 0.997 170 G CA 0.251 45.381 45.100 0.050 0.000 0.652 170 G HN 0.601 nan 8.290 nan 0.000 0.500 171 R N 1.370 121.889 120.500 0.031 0.000 2.490 171 R HA 0.579 4.920 4.340 0.000 0.000 0.278 171 R C -2.392 173.912 176.300 0.007 0.000 1.069 171 R CA -1.893 54.218 56.100 0.018 0.000 1.080 171 R CB 0.280 30.587 30.300 0.011 0.000 1.030 171 R HN 0.058 nan 8.270 nan 0.000 0.491 172 P HA -0.036 nan 4.420 nan 0.000 0.263 172 P C -1.242 176.038 177.300 -0.034 0.000 1.195 172 P CA 0.146 63.233 63.100 -0.022 0.000 0.762 172 P CB 0.487 32.178 31.700 -0.016 0.000 0.799 173 L N 5.884 127.068 121.223 -0.065 0.000 2.345 173 L HA 0.408 4.749 4.340 0.000 0.000 0.274 173 L C -1.217 175.605 176.870 -0.080 0.000 0.999 173 L CA -0.962 53.838 54.840 -0.066 0.000 0.849 173 L CB 1.118 43.127 42.059 -0.084 0.000 1.220 173 L HN 0.106 nan 8.230 nan 0.000 0.422 174 L N 5.982 127.175 121.223 -0.050 0.000 2.315 174 L HA 0.415 4.755 4.340 0.000 0.000 0.283 174 L C -0.625 176.222 176.870 -0.039 0.000 1.089 174 L CA 0.262 55.073 54.840 -0.048 0.000 0.833 174 L CB 0.231 42.272 42.059 -0.030 0.000 1.170 174 L HN 0.581 nan 8.230 nan 0.000 0.442 175 L N 3.310 124.506 121.223 -0.046 0.000 2.475 175 L HA 0.280 4.620 4.340 0.000 0.000 0.253 175 L C 1.144 178.009 176.870 -0.007 0.000 1.198 175 L CA -0.411 54.419 54.840 -0.017 0.000 0.814 175 L CB 0.398 42.451 42.059 -0.010 0.000 1.134 175 L HN 0.712 nan 8.230 nan 0.000 0.478 176 T N 0.288 114.853 114.554 0.018 0.000 2.802 176 T HA 0.237 4.587 4.350 0.000 0.000 0.305 176 T C -2.354 172.336 174.700 -0.017 0.000 1.053 176 T CA -0.987 61.120 62.100 0.013 0.000 1.058 176 T CB 0.890 69.789 68.868 0.051 0.000 0.988 176 T HN 0.308 nan 8.240 nan 0.000 0.539 177 P HA 0.421 nan 4.420 nan 0.000 0.284 177 P C -1.515 175.787 177.300 0.004 0.000 1.253 177 P CA -0.521 62.485 63.100 -0.157 0.000 0.800 177 P CB 1.133 32.481 31.700 -0.587 0.000 0.961 178 V N 4.801 124.750 119.914 0.057 0.000 2.588 178 V HA 0.461 4.581 4.120 0.000 0.000 0.304 178 V C -1.220 174.985 176.094 0.184 0.000 1.042 178 V CA -0.761 61.616 62.300 0.129 0.000 0.877 178 V CB 1.320 33.203 31.823 0.101 0.000 0.996 178 V HN 0.200 nan 8.190 nan 0.000 0.425 179 L N 5.378 126.698 121.223 0.162 0.000 2.352 179 L HA 0.710 5.050 4.340 0.000 0.000 0.269 179 L C 0.754 177.685 176.870 0.102 0.000 1.034 179 L CA 0.378 55.283 54.840 0.109 0.000 0.806 179 L CB 1.818 43.890 42.059 0.021 0.000 1.244 179 L HN 0.946 nan 8.230 nan 0.000 0.447 180 S N -0.274 115.466 115.700 0.067 0.000 2.623 180 S HA 0.596 5.066 4.470 0.000 0.000 0.278 180 S C -0.298 174.284 174.600 -0.029 0.000 1.148 180 S CA -0.423 57.766 58.200 -0.017 0.000 1.028 180 S CB 0.827 64.006 63.200 -0.035 0.000 1.145 180 S HN 0.681 nan 8.310 nan 0.000 0.523 181 H N -1.735 117.343 119.070 0.014 0.000 2.496 181 H HA 0.688 5.244 4.556 0.000 0.000 0.342 181 H C -3.206 172.056 175.328 -0.109 0.000 1.170 181 H CA -2.795 53.240 56.048 -0.022 0.000 1.274 181 H CB -1.173 28.596 29.762 0.012 0.000 1.538 181 H HN 0.273 nan 8.280 nan 0.000 0.542 182 P HA -0.042 nan 4.420 nan 0.000 0.263 182 P C -0.269 176.771 177.300 -0.432 0.000 1.168 182 P CA 0.777 63.654 63.100 -0.370 0.000 0.759 182 P CB 0.342 31.588 31.700 -0.756 0.000 0.782 183 I N 3.966 124.336 120.570 -0.334 0.000 2.354 183 I HA 0.307 4.477 4.170 0.000 0.000 0.292 183 I C -0.101 175.901 176.117 -0.191 0.000 0.989 183 I CA -0.576 60.658 61.300 -0.110 0.000 1.188 183 I CB 0.627 38.679 38.000 0.086 0.000 1.342 183 I HN 0.147 nan 8.210 nan 0.000 0.457 184 F N 3.429 123.453 119.950 0.124 0.000 2.420 184 F HA 0.233 4.760 4.527 0.000 0.000 0.342 184 F C 0.490 176.165 175.800 -0.208 0.000 1.113 184 F CA -0.966 57.024 58.000 -0.017 0.000 1.059 184 F CB 0.938 39.913 39.000 -0.043 0.000 1.128 184 F HN 0.403 nan 8.300 nan 0.000 0.475 185 D N 2.064 122.192 120.400 -0.454 0.000 2.343 185 D HA 0.022 4.662 4.640 0.000 0.000 0.255 185 D C 0.859 176.964 176.300 -0.326 0.000 1.187 185 D CA 0.299 53.720 54.000 -0.964 0.000 0.875 185 D CB 0.586 40.486 40.800 -1.499 0.000 1.136 185 D HN 0.461 nan 8.370 nan 0.000 0.469 186 N N 2.748 121.337 118.700 -0.186 0.000 2.381 186 N HA -0.077 4.664 4.740 0.000 0.000 0.182 186 N C 1.362 176.829 175.510 -0.073 0.000 1.025 186 N CA 0.575 53.579 53.050 -0.077 0.000 0.888 186 N CB 0.160 38.633 38.487 -0.022 0.000 0.965 186 N HN 0.371 nan 8.380 nan 0.000 0.438 187 R N -0.204 120.235 120.500 -0.101 0.000 2.170 187 R HA -0.053 4.287 4.340 0.000 0.000 0.242 187 R C 0.125 176.408 176.300 -0.028 0.000 1.145 187 R CA 0.929 57.004 56.100 -0.041 0.000 0.984 187 R CB -0.193 30.091 30.300 -0.027 0.000 0.869 187 R HN 0.123 nan 8.270 nan 0.000 0.455 188 A N 1.925 124.711 122.820 -0.056 0.000 2.294 188 A HA 0.251 4.571 4.320 0.000 0.000 0.316 188 A C -1.634 175.921 177.584 -0.048 0.000 1.359 188 A CA -1.552 50.462 52.037 -0.038 0.000 0.956 188 A CB 0.626 19.603 19.000 -0.037 0.000 1.155 188 A HN -0.031 nan 8.150 nan 0.000 0.544 189 P HA -0.200 nan 4.420 nan 0.000 0.220 189 P C 0.662 177.923 177.300 -0.065 0.000 1.144 189 P CA 1.351 64.426 63.100 -0.041 0.000 0.800 189 P CB 0.144 31.829 31.700 -0.024 0.000 0.772 190 N N -0.165 118.489 118.700 -0.076 0.000 2.392 190 N HA -0.037 4.703 4.740 0.000 0.000 0.177 190 N C 1.071 176.470 175.510 -0.186 0.000 1.066 190 N CA 1.246 54.232 53.050 -0.106 0.000 0.895 190 N CB -1.092 37.344 38.487 -0.084 0.000 0.988 190 N HN 0.163 nan 8.380 nan 0.000 0.457 191 T N -3.382 111.056 114.554 -0.194 0.000 3.174 191 T HA 0.667 5.017 4.350 0.000 0.000 0.269 191 T C 0.530 175.098 174.700 -0.219 0.000 1.017 191 T CA -0.449 61.444 62.100 -0.346 0.000 0.899 191 T CB 0.183 68.918 68.868 -0.221 0.000 1.077 191 T HN 0.334 nan 8.240 nan 0.000 0.552 192 A N 1.862 124.599 122.820 -0.139 0.000 2.263 192 A HA 0.695 5.015 4.320 0.000 0.000 0.318 192 A C 0.022 177.566 177.584 -0.067 0.000 1.111 192 A CA -1.050 50.941 52.037 -0.075 0.000 0.901 192 A CB 0.672 19.641 19.000 -0.052 0.000 1.280 192 A HN 0.631 nan 8.150 nan 0.000 0.503 193 E N 1.231 121.413 120.200 -0.029 0.000 2.044 193 E HA 0.395 4.745 4.350 0.000 0.000 0.282 193 E C -1.044 175.543 176.600 -0.023 0.000 1.031 193 E CA -0.767 55.620 56.400 -0.021 0.000 0.824 193 E CB 0.382 30.085 29.700 0.005 0.000 1.076 193 E HN 0.313 nan 8.360 nan 0.000 0.395 194 L N 3.669 124.871 121.223 -0.034 0.000 2.615 194 L HA 0.109 4.449 4.340 0.000 0.000 0.271 194 L C 0.394 177.253 176.870 -0.019 0.000 1.183 194 L CA 0.945 55.766 54.840 -0.031 0.000 0.933 194 L CB -0.924 41.111 42.059 -0.041 0.000 1.199 194 L HN 0.755 nan 8.230 nan 0.000 0.487 195 K N 4.383 124.775 120.400 -0.013 0.000 2.324 195 K HA 0.583 4.903 4.320 0.000 0.000 0.253 195 K C -0.993 175.604 176.600 -0.004 0.000 0.932 195 K CA -0.698 55.586 56.287 -0.004 0.000 0.799 195 K CB 1.753 34.255 32.500 0.003 0.000 1.154 195 K HN 0.484 nan 8.250 nan 0.000 0.425 196 I N 4.948 125.517 120.570 -0.001 0.000 2.337 196 I HA 0.121 4.291 4.170 0.000 0.000 0.285 196 I C 0.812 176.936 176.117 0.011 0.000 1.041 196 I CA -0.788 60.514 61.300 0.003 0.000 1.199 196 I CB 0.974 38.975 38.000 0.001 0.000 1.370 196 I HN 0.770 nan 8.210 nan 0.000 0.470 197 C N 4.542 123.851 119.300 0.014 0.000 2.486 197 C HA 0.138 4.599 4.460 0.000 0.000 0.279 197 C C 1.367 176.370 174.990 0.020 0.000 1.302 197 C CA 0.319 59.347 59.018 0.017 0.000 1.720 197 C CB -0.678 27.072 27.740 0.017 0.000 2.030 197 C HN 0.653 nan 8.230 nan 0.000 0.490 198 R N -1.162 119.354 120.500 0.026 0.000 2.734 198 R HA 0.662 5.002 4.340 0.000 0.000 0.271 198 R C -2.083 174.244 176.300 0.046 0.000 1.021 198 R CA -0.273 55.845 56.100 0.031 0.000 0.893 198 R CB 2.249 32.565 30.300 0.026 0.000 1.244 198 R HN 0.037 nan 8.270 nan 0.000 0.464 199 V N 2.735 122.678 119.914 0.050 0.000 2.817 199 V HA 0.086 4.206 4.120 0.000 0.000 0.303 199 V C 0.677 176.804 176.094 0.055 0.000 1.151 199 V CA -0.828 61.512 62.300 0.066 0.000 0.929 199 V CB 2.024 33.897 31.823 0.083 0.000 1.030 199 V HN 0.950 nan 8.190 nan 0.000 0.427 200 N N 4.103 122.838 118.700 0.059 0.000 2.244 200 N HA -0.101 4.639 4.740 0.000 0.000 0.183 200 N C 0.473 176.001 175.510 0.029 0.000 1.016 200 N CA 0.611 53.675 53.050 0.024 0.000 0.866 200 N CB 0.428 38.916 38.487 0.002 0.000 0.980 200 N HN 0.825 nan 8.380 nan 0.000 0.430 201 R N -0.164 120.375 120.500 0.064 0.000 2.564 201 R HA 0.342 4.682 4.340 0.000 0.000 0.284 201 R C -0.927 175.478 176.300 0.174 0.000 1.031 201 R CA -0.759 55.392 56.100 0.086 0.000 0.904 201 R CB 0.526 30.877 30.300 0.086 0.000 1.199 201 R HN -0.008 nan 8.270 nan 0.000 0.443 202 N N 0.413 119.176 118.700 0.104 0.000 2.205 202 N HA -0.012 4.728 4.740 0.000 0.000 0.201 202 N C -0.471 174.854 175.510 -0.307 0.000 1.128 202 N CA -0.099 53.020 53.050 0.115 0.000 0.867 202 N CB 0.970 39.475 38.487 0.030 0.000 0.996 202 N HN 0.590 nan 8.380 nan 0.000 0.503 203 S N -1.862 113.663 115.700 -0.293 0.000 2.634 203 S HA 0.926 5.396 4.470 0.000 0.000 0.296 203 S C -0.087 174.372 174.600 -0.235 0.000 1.104 203 S CA -0.204 57.639 58.200 -0.594 0.000 0.920 203 S CB 2.074 65.093 63.200 -0.303 0.000 1.111 203 S HN 0.391 nan 8.310 nan 0.000 0.493 204 G N 0.357 109.034 108.800 -0.205 0.000 2.570 204 G HA2 0.564 4.525 3.960 0.000 0.000 0.310 204 G HA3 0.564 4.525 3.960 0.000 0.000 0.310 204 G C -1.304 173.664 174.900 0.115 0.000 1.266 204 G CA -0.288 44.889 45.100 0.129 0.000 0.825 204 G HN 1.019 nan 8.290 nan 0.000 0.483 205 S N -1.444 114.373 115.700 0.195 0.000 2.565 205 S HA 0.370 4.840 4.470 0.000 0.000 0.290 205 S C 1.727 176.536 174.600 0.347 0.000 1.150 205 S CA -0.051 58.268 58.200 0.198 0.000 1.058 205 S CB 0.614 63.895 63.200 0.133 0.000 1.032 205 S HN 1.371 nan 8.310 nan 0.000 0.510 206 C N 3.987 123.448 119.300 0.269 0.000 2.422 206 C HA 0.112 4.572 4.460 0.000 0.000 0.286 206 C C 2.080 177.143 174.990 0.121 0.000 1.412 206 C CA -0.022 59.121 59.018 0.208 0.000 1.786 206 C CB -1.837 25.973 27.740 0.118 0.000 1.835 206 C HN 0.805 nan 8.230 nan 0.000 0.533 207 L N 1.345 122.642 121.223 0.124 0.000 2.492 207 L HA 0.278 4.618 4.340 0.000 0.000 0.223 207 L C 1.732 178.672 176.870 0.117 0.000 1.132 207 L CA 0.878 55.769 54.840 0.084 0.000 0.850 207 L CB -1.584 40.514 42.059 0.065 0.000 0.966 207 L HN 0.696 nan 8.230 nan 0.000 0.454 208 G N 0.047 108.964 108.800 0.196 0.000 2.750 208 G HA2 -0.041 3.919 3.960 0.000 0.000 0.228 208 G HA3 -0.041 3.919 3.960 0.000 0.000 0.228 208 G C 0.675 175.650 174.900 0.125 0.000 1.367 208 G CA -0.209 45.007 45.100 0.193 0.000 0.871 208 G HN 0.616 nan 8.290 nan 0.000 0.560 209 G N -1.831 107.030 108.800 0.101 0.000 2.258 209 G HA2 -0.194 3.766 3.960 0.000 0.000 0.233 209 G HA3 -0.194 3.766 3.960 0.000 0.000 0.233 209 G C 0.201 175.143 174.900 0.070 0.000 1.006 209 G CA 1.031 46.179 45.100 0.080 0.000 0.620 209 G HN 1.510 nan 8.290 nan 0.000 0.511 210 D N 1.720 122.167 120.400 0.079 0.000 2.450 210 D HA 0.268 4.908 4.640 0.000 0.000 0.247 210 D C 0.557 176.864 176.300 0.011 0.000 1.162 210 D CA 0.453 54.490 54.000 0.062 0.000 0.879 210 D CB 1.154 42.013 40.800 0.099 0.000 1.163 210 D HN 0.616 nan 8.370 nan 0.000 0.472 211 E N 2.278 122.479 120.200 0.001 0.000 2.331 211 E HA 0.345 4.695 4.350 0.000 0.000 0.272 211 E C -0.640 175.889 176.600 -0.120 0.000 1.036 211 E CA -0.406 55.959 56.400 -0.058 0.000 0.864 211 E CB 0.767 30.482 29.700 0.025 0.000 1.035 211 E HN 0.380 nan 8.360 nan 0.000 0.408 212 I N 3.926 124.260 120.570 -0.392 0.000 2.582 212 I HA 0.264 4.434 4.170 0.000 0.000 0.292 212 I C -1.118 174.747 176.117 -0.421 0.000 1.066 212 I CA -0.882 60.163 61.300 -0.424 0.000 1.053 212 I CB 1.432 38.991 38.000 -0.734 0.000 1.241 212 I HN 0.512 nan 8.210 nan 0.000 0.421 213 F N 6.345 126.136 119.950 -0.265 0.000 2.361 213 F HA 0.487 5.014 4.527 0.000 0.000 0.364 213 F C -0.190 175.545 175.800 -0.108 0.000 1.117 213 F CA -0.451 57.450 58.000 -0.164 0.000 1.071 213 F CB 1.325 40.260 39.000 -0.109 0.000 1.188 213 F HN 0.183 nan 8.300 nan 0.000 0.464 214 L N 5.652 126.877 121.223 0.003 0.000 2.362 214 L HA 0.645 4.985 4.340 0.000 0.000 0.275 214 L C -1.628 175.263 176.870 0.034 0.000 0.998 214 L CA -0.653 54.223 54.840 0.060 0.000 0.820 214 L CB 1.438 43.586 42.059 0.148 0.000 1.270 214 L HN 0.450 nan 8.230 nan 0.000 0.415 215 L N 5.726 126.974 121.223 0.041 0.000 2.287 215 L HA 0.537 4.877 4.340 0.000 0.000 0.287 215 L C -0.125 176.756 176.870 0.018 0.000 1.022 215 L CA -0.656 54.201 54.840 0.029 0.000 0.814 215 L CB 1.271 43.350 42.059 0.034 0.000 1.217 215 L HN 0.806 nan 8.230 nan 0.000 0.420 216 C N -0.652 118.653 119.300 0.009 0.000 3.256 216 C HA 0.693 5.153 4.460 0.000 0.000 0.361 216 C C -0.341 174.652 174.990 0.006 0.000 1.665 216 C CA -0.931 58.088 59.018 0.002 0.000 1.445 216 C CB 1.736 29.468 27.740 -0.014 0.000 2.144 216 C HN 0.621 nan 8.230 nan 0.000 0.448 217 D N 0.204 120.605 120.400 0.001 0.000 2.340 217 D HA 0.341 4.981 4.640 0.000 0.000 0.251 217 D C -0.477 175.824 176.300 0.001 0.000 1.080 217 D CA -0.297 53.706 54.000 0.005 0.000 0.971 217 D CB 0.637 41.438 40.800 0.003 0.000 1.137 217 D HN 0.689 nan 8.370 nan 0.000 0.475 218 K N 0.898 121.302 120.400 0.006 0.000 2.364 218 K HA -0.008 4.312 4.320 0.000 0.000 0.265 218 K C 0.172 176.768 176.600 -0.007 0.000 1.189 218 K CA 0.009 56.298 56.287 0.004 0.000 1.224 218 K CB -0.393 32.110 32.500 0.006 0.000 0.813 218 K HN 0.303 nan 8.250 nan 0.000 0.490 219 V N 1.468 121.378 119.914 -0.007 0.000 5.342 219 V HA 0.408 4.528 4.120 0.000 0.000 0.274 219 V C -0.328 175.763 176.094 -0.006 0.000 1.432 219 V CA -0.428 61.865 62.300 -0.012 0.000 0.695 219 V CB 0.523 32.339 31.823 -0.012 0.000 1.334 219 V HN 0.737 nan 8.190 nan 0.000 0.400 220 Q N -0.437 119.365 119.800 0.002 0.000 2.444 220 Q HA 0.260 4.600 4.340 0.000 0.000 0.239 220 Q C 0.394 176.411 176.000 0.028 0.000 0.853 220 Q CA -0.358 55.449 55.803 0.007 0.000 0.856 220 Q CB 2.089 30.825 28.738 -0.004 0.000 1.413 220 Q HN 0.837 nan 8.270 nan 0.000 0.437 221 K N 0.532 120.955 120.400 0.039 0.000 2.127 221 K HA -0.253 4.067 4.320 0.000 0.000 0.212 221 K C 0.360 177.009 176.600 0.082 0.000 1.050 221 K CA 2.142 58.475 56.287 0.078 0.000 0.929 221 K CB -0.086 32.455 32.500 0.067 0.000 0.715 221 K HN 0.373 nan 8.250 nan 0.000 0.457 222 E N 1.126 121.349 120.200 0.038 0.000 2.303 222 E HA 0.112 4.462 4.350 0.000 0.000 0.211 222 E C -0.462 176.140 176.600 0.004 0.000 1.223 222 E CA 0.105 56.515 56.400 0.016 0.000 1.344 222 E CB 0.340 30.041 29.700 0.002 0.000 1.299 222 E HN 0.378 nan 8.360 nan 0.000 0.441 223 D N -0.158 120.252 120.400 0.016 0.000 3.941 223 D HA 0.112 4.753 4.640 0.000 0.000 0.254 223 D C -1.385 174.919 176.300 0.006 0.000 1.536 223 D CA -0.306 53.691 54.000 -0.005 0.000 0.788 223 D CB -0.305 40.482 40.800 -0.021 0.000 1.432 223 D HN 0.223 nan 8.370 nan 0.000 0.733 224 I N 0.351 120.954 120.570 0.055 0.000 2.865 224 I HA 0.598 4.768 4.170 0.000 0.000 0.302 224 I C -1.396 174.826 176.117 0.175 0.000 1.140 224 I CA -0.324 61.025 61.300 0.082 0.000 1.021 224 I CB 2.035 40.086 38.000 0.086 0.000 1.233 224 I HN -0.044 nan 8.210 nan 0.000 0.427 225 E N 4.198 124.477 120.200 0.131 0.000 2.366 225 E HA 0.509 4.859 4.350 0.000 0.000 0.278 225 E C -1.698 174.952 176.600 0.084 0.000 0.923 225 E CA -0.862 55.642 56.400 0.172 0.000 0.761 225 E CB 2.623 32.357 29.700 0.057 0.000 1.231 225 E HN 0.291 nan 8.360 nan 0.000 0.443 226 V N 2.928 122.879 119.914 0.062 0.000 2.294 226 V HA 0.152 4.272 4.120 0.000 0.000 0.272 226 V C -1.038 175.038 176.094 -0.030 0.000 1.027 226 V CA -0.559 61.621 62.300 -0.200 0.000 0.823 226 V CB -0.036 31.320 31.823 -0.780 0.000 1.030 226 V HN 0.542 nan 8.190 nan 0.000 0.457 227 Y N 6.122 126.330 120.300 -0.153 0.000 2.404 227 Y HA 0.594 5.144 4.550 0.000 0.000 0.344 227 Y C -0.401 175.427 175.900 -0.120 0.000 0.970 227 Y CA -1.141 56.906 58.100 -0.088 0.000 1.180 227 Y CB 0.512 38.915 38.460 -0.095 0.000 1.138 227 Y HN 0.495 nan 8.280 nan 0.000 0.510 228 F N 3.141 122.779 119.950 -0.520 0.000 2.370 228 F HA 0.612 5.139 4.527 0.000 0.000 0.324 228 F C 0.386 175.745 175.800 -0.734 0.000 1.116 228 F CA -0.059 57.691 58.000 -0.416 0.000 1.123 228 F CB 1.674 40.564 39.000 -0.182 0.000 1.238 228 F HN 0.499 nan 8.300 nan 0.000 0.536 229 T N -0.894 113.582 114.554 -0.130 0.000 2.957 229 T HA 0.748 5.098 4.350 0.000 0.000 0.336 229 T C -0.734 174.130 174.700 0.274 0.000 1.462 229 T CA -0.922 61.116 62.100 -0.103 0.000 1.073 229 T CB 1.322 70.087 68.868 -0.172 0.000 1.319 229 T HN 1.002 nan 8.240 nan 0.000 0.485 230 G N 0.548 109.547 108.800 0.333 0.000 2.623 230 G HA2 0.700 4.660 3.960 0.000 0.000 0.290 230 G HA3 0.700 4.660 3.960 0.000 0.000 0.290 230 G C -3.406 171.660 174.900 0.276 0.000 1.437 230 G CA -1.364 43.957 45.100 0.368 0.000 0.798 230 G HN 0.657 nan 8.290 nan 0.000 0.488 231 P HA 0.278 nan 4.420 nan 0.000 0.260 231 P C 0.918 178.321 177.300 0.171 0.000 1.207 231 P CA 1.816 65.010 63.100 0.156 0.000 0.780 231 P CB 0.678 32.452 31.700 0.123 0.000 0.789 232 G N 1.384 110.273 108.800 0.148 0.000 2.160 232 G HA2 -0.220 3.740 3.960 0.000 0.000 0.251 232 G HA3 -0.220 3.740 3.960 0.000 0.000 0.251 232 G C -0.603 174.436 174.900 0.232 0.000 1.008 232 G CA -0.245 44.941 45.100 0.144 0.000 0.724 232 G HN 0.550 nan 8.290 nan 0.000 0.514 233 W N 0.259 121.580 121.300 0.036 0.000 3.425 233 W HA 0.608 5.268 4.660 0.000 0.000 0.318 233 W C -0.767 175.765 176.519 0.022 0.000 1.201 233 W CA -0.487 56.874 57.345 0.026 0.000 1.212 233 W CB 1.086 30.570 29.460 0.039 0.000 1.355 233 W HN 0.481 nan 8.180 nan 0.000 0.515 234 E N 4.140 123.754 120.200 -0.977 0.000 2.392 234 E HA 0.837 5.187 4.350 0.000 0.000 0.279 234 E C -1.852 173.992 176.600 -1.261 0.000 0.964 234 E CA -1.063 54.708 56.400 -1.049 0.000 0.777 234 E CB 1.978 31.392 29.700 -0.477 0.000 1.249 234 E HN 0.878 nan 8.360 nan 0.000 0.449 235 A N 2.226 124.435 122.820 -1.019 0.000 2.582 235 A HA 0.591 4.911 4.320 0.000 0.000 0.297 235 A C -1.384 176.059 177.584 -0.235 0.000 1.059 235 A CA -0.798 50.911 52.037 -0.548 0.000 0.705 235 A CB 1.503 20.209 19.000 -0.491 0.000 1.279 235 A HN 0.584 nan 8.150 nan 0.000 0.404 236 R N 0.331 120.788 120.500 -0.071 0.000 2.500 236 R HA 0.586 4.926 4.340 0.000 0.000 0.277 236 R C 0.807 177.133 176.300 0.043 0.000 1.026 236 R CA 0.572 56.698 56.100 0.043 0.000 1.058 236 R CB 1.515 31.831 30.300 0.028 0.000 1.078 236 R HN 1.003 nan 8.270 nan 0.000 0.509 237 G N 0.059 108.913 108.800 0.090 0.000 2.476 237 G HA2 0.255 4.216 3.960 0.000 0.000 0.269 237 G HA3 0.255 4.216 3.960 0.000 0.000 0.269 237 G C -0.826 174.173 174.900 0.164 0.000 1.195 237 G CA -0.480 44.685 45.100 0.110 0.000 0.843 237 G HN 0.484 nan 8.290 nan 0.000 0.545 238 S N 0.328 116.186 115.700 0.263 0.000 2.429 238 S HA 0.699 5.169 4.470 0.000 0.000 0.302 238 S C -0.636 174.164 174.600 0.332 0.000 1.115 238 S CA -0.448 57.854 58.200 0.169 0.000 1.095 238 S CB 0.353 63.617 63.200 0.106 0.000 0.987 238 S HN 0.667 nan 8.310 nan 0.000 0.474 239 F N -0.198 119.812 119.950 0.099 0.000 3.090 239 F HA 0.866 5.393 4.527 0.000 0.000 0.324 239 F C -0.518 175.309 175.800 0.044 0.000 1.189 239 F CA -1.108 56.949 58.000 0.095 0.000 0.907 239 F CB 0.673 39.765 39.000 0.153 0.000 1.445 239 F HN 0.499 nan 8.300 nan 0.000 0.500 240 S N -0.952 114.875 115.700 0.211 0.000 2.705 240 S HA 0.352 4.822 4.470 0.000 0.000 0.280 240 S C -0.158 174.569 174.600 0.211 0.000 1.174 240 S CA -0.672 57.546 58.200 0.031 0.000 0.823 240 S CB 1.761 64.976 63.200 0.025 0.000 1.162 240 S HN 0.797 nan 8.310 nan 0.000 0.487 241 Q N -0.032 119.827 119.800 0.097 0.000 2.226 241 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 241 Q C 2.251 178.314 176.000 0.106 0.000 0.975 241 Q CA 1.434 57.306 55.803 0.116 0.000 0.866 241 Q CB -0.520 28.249 28.738 0.052 0.000 0.915 241 Q HN 0.835 nan 8.270 nan 0.000 0.440 242 A N 1.313 124.185 122.820 0.087 0.000 2.015 242 A HA -0.160 4.160 4.320 0.000 0.000 0.219 242 A C 1.244 178.878 177.584 0.083 0.000 1.163 242 A CA 1.371 53.448 52.037 0.067 0.000 0.646 242 A CB -0.057 18.975 19.000 0.053 0.000 0.806 242 A HN 0.199 nan 8.150 nan 0.000 0.448 243 D N -0.620 119.860 120.400 0.133 0.000 2.340 243 D HA 0.111 4.751 4.640 0.000 0.000 0.220 243 D C -0.008 176.319 176.300 0.046 0.000 1.039 243 D CA 0.312 54.373 54.000 0.101 0.000 0.866 243 D CB 0.271 41.166 40.800 0.158 0.000 0.913 243 D HN 0.147 nan 8.370 nan 0.000 0.523 244 V N 1.933 121.894 119.914 0.078 0.000 2.221 244 V HA 0.021 4.141 4.120 0.000 0.000 0.258 244 V C 0.101 176.225 176.094 0.051 0.000 1.179 244 V CA -0.617 61.701 62.300 0.029 0.000 1.022 244 V CB -0.575 31.285 31.823 0.062 0.000 1.228 244 V HN 0.142 nan 8.190 nan 0.000 0.487 245 H N 6.223 125.272 119.070 -0.035 0.000 3.107 245 H HA 0.106 4.662 4.556 0.000 0.000 0.301 245 H C 0.973 176.299 175.328 -0.003 0.000 0.981 245 H CA -0.087 55.953 56.048 -0.012 0.000 1.443 245 H CB 0.253 30.009 29.762 -0.009 0.000 1.479 245 H HN 0.505 nan 8.280 nan 0.000 0.564 246 R N 4.775 125.127 120.500 -0.248 0.000 3.013 246 R HA -0.347 3.994 4.340 0.000 0.000 0.232 246 R C 0.448 176.754 176.300 0.009 0.000 0.854 246 R CA 1.284 57.312 56.100 -0.120 0.000 0.580 246 R CB -1.928 28.297 30.300 -0.125 0.000 1.030 246 R HN 1.019 nan 8.270 nan 0.000 0.489 247 Q N -3.022 116.782 119.800 0.008 0.000 2.196 247 Q HA -0.269 4.071 4.340 0.000 0.000 0.191 247 Q C 0.812 176.828 176.000 0.027 0.000 0.656 247 Q CA 1.938 57.751 55.803 0.016 0.000 1.453 247 Q CB -1.336 27.407 28.738 0.009 0.000 1.707 247 Q HN 0.593 nan 8.270 nan 0.000 0.731 248 V N -4.500 115.449 119.914 0.058 0.000 2.988 248 V HA 0.843 4.963 4.120 0.000 0.000 0.356 248 V C -0.143 175.980 176.094 0.048 0.000 1.380 248 V CA 0.330 62.660 62.300 0.050 0.000 1.184 248 V CB 0.915 32.772 31.823 0.057 0.000 1.204 248 V HN 0.420 nan 8.190 nan 0.000 0.530 249 A N 0.648 123.492 122.820 0.040 0.000 2.565 249 A HA 0.836 5.156 4.320 0.000 0.000 0.298 249 A C -1.375 176.178 177.584 -0.053 0.000 1.062 249 A CA -0.411 51.628 52.037 0.002 0.000 0.723 249 A CB 1.354 20.361 19.000 0.010 0.000 1.282 249 A HN 0.378 nan 8.150 nan 0.000 0.400 250 I N 1.826 122.317 120.570 -0.133 0.000 2.533 250 I HA 0.490 4.660 4.170 0.000 0.000 0.290 250 I C -0.903 175.044 176.117 -0.283 0.000 1.056 250 I CA -1.079 60.073 61.300 -0.247 0.000 1.057 250 I CB 2.276 40.052 38.000 -0.372 0.000 1.240 250 I HN 0.344 nan 8.210 nan 0.000 0.423 251 V N 6.906 126.614 119.914 -0.343 0.000 2.334 251 V HA 0.478 4.598 4.120 0.000 0.000 0.281 251 V C -0.458 175.531 176.094 -0.177 0.000 1.016 251 V CA -0.487 61.499 62.300 -0.523 0.000 0.832 251 V CB 0.727 32.094 31.823 -0.760 0.000 0.999 251 V HN 0.595 nan 8.190 nan 0.000 0.439 252 F N 2.966 122.826 119.950 -0.151 0.000 2.691 252 F HA 0.861 5.388 4.527 0.000 0.000 0.334 252 F C -0.425 175.413 175.800 0.064 0.000 1.107 252 F CA -1.625 56.410 58.000 0.058 0.000 0.991 252 F CB 1.652 40.751 39.000 0.165 0.000 1.400 252 F HN 0.181 nan 8.300 nan 0.000 0.503 253 R N 0.890 121.602 120.500 0.354 0.000 2.494 253 R HA 0.426 4.766 4.340 0.000 0.000 0.305 253 R C -0.838 175.665 176.300 0.339 0.000 0.959 253 R CA -0.786 55.426 56.100 0.186 0.000 0.864 253 R CB 1.871 32.246 30.300 0.125 0.000 1.159 253 R HN 0.916 nan 8.270 nan 0.000 0.446 254 T N 1.145 115.815 114.554 0.193 0.000 2.946 254 T HA 0.118 4.469 4.350 0.000 0.000 0.311 254 T C -1.801 172.889 174.700 -0.017 0.000 1.063 254 T CA -0.999 61.115 62.100 0.023 0.000 1.139 254 T CB 0.469 69.267 68.868 -0.116 0.000 0.994 254 T HN 0.351 nan 8.240 nan 0.000 0.547 255 P HA 0.403 nan 4.420 nan 0.000 0.284 255 P C -2.839 174.536 177.300 0.125 0.000 1.258 255 P CA -2.222 60.867 63.100 -0.017 0.000 0.824 255 P CB 0.181 31.830 31.700 -0.086 0.000 1.038 256 P HA 0.072 nan 4.420 nan 0.000 0.269 256 P C -0.338 176.953 177.300 -0.015 0.000 1.215 256 P CA 0.191 63.339 63.100 0.081 0.000 0.780 256 P CB 0.056 31.783 31.700 0.045 0.000 0.898 257 Y N 2.007 121.990 120.300 -0.529 0.000 2.295 257 Y HA 0.358 4.908 4.550 0.000 0.000 0.331 257 Y C 1.700 177.117 175.900 -0.804 0.000 1.311 257 Y CA -0.810 56.622 58.100 -1.113 0.000 1.430 257 Y CB 0.272 37.987 38.460 -1.242 0.000 1.339 257 Y HN 0.523 nan 8.280 nan 0.000 0.552 258 A N 1.744 123.362 122.820 -2.004 0.000 1.917 258 A HA -0.171 4.149 4.320 0.000 0.000 0.219 258 A C 0.349 177.432 177.584 -0.836 0.000 1.182 258 A CA 2.106 53.347 52.037 -1.326 0.000 0.633 258 A CB -0.723 17.401 19.000 -1.460 0.000 0.819 258 A HN 0.707 nan 8.150 nan 0.000 0.448 259 D N -2.362 117.448 120.400 -0.982 0.000 2.492 259 D HA 0.394 5.034 4.640 0.000 0.000 0.248 259 D C -2.090 174.064 176.300 -0.243 0.000 1.101 259 D CA -2.087 51.637 54.000 -0.460 0.000 0.840 259 D CB 1.857 42.440 40.800 -0.362 0.000 1.209 259 D HN -0.023 nan 8.370 nan 0.000 0.524 260 P HA 0.024 nan 4.420 nan 0.000 0.245 260 P C 0.175 177.456 177.300 -0.032 0.000 1.206 260 P CA 0.154 63.217 63.100 -0.062 0.000 0.781 260 P CB 0.183 31.851 31.700 -0.053 0.000 0.994 261 S N -0.021 115.651 115.700 -0.047 0.000 2.519 261 S HA 0.228 4.698 4.470 0.000 0.000 0.245 261 S C 0.592 175.185 174.600 -0.012 0.000 1.152 261 S CA -0.676 57.509 58.200 -0.026 0.000 1.175 261 S CB -1.178 62.002 63.200 -0.033 0.000 0.829 261 S HN -0.031 nan 8.310 nan 0.000 0.472 262 L N 1.238 122.468 121.223 0.010 0.000 2.506 262 L HA 0.108 4.448 4.340 0.000 0.000 0.281 262 L C 1.335 178.215 176.870 0.017 0.000 1.228 262 L CA 0.189 55.047 54.840 0.029 0.000 0.850 262 L CB 0.233 42.329 42.059 0.061 0.000 1.110 262 L HN 0.472 nan 8.230 nan 0.000 0.496 263 Q N 1.445 121.254 119.800 0.015 0.000 2.246 263 Q HA 0.423 4.763 4.340 0.000 0.000 0.222 263 Q C -0.355 175.649 176.000 0.007 0.000 0.851 263 Q CA 0.056 55.863 55.803 0.008 0.000 0.945 263 Q CB 1.255 29.996 28.738 0.004 0.000 1.122 263 Q HN 0.754 nan 8.270 nan 0.000 0.508 264 A N 0.380 123.207 122.820 0.010 0.000 2.569 264 A HA 0.502 4.822 4.320 0.000 0.000 0.292 264 A C -2.887 174.697 177.584 -0.001 0.000 1.032 264 A CA -1.286 50.752 52.037 0.002 0.000 0.669 264 A CB 0.227 19.227 19.000 0.000 0.000 1.290 264 A HN -0.163 nan 8.150 nan 0.000 0.422 265 P HA 0.180 nan 4.420 nan 0.000 0.265 265 P C -0.642 176.636 177.300 -0.036 0.000 1.167 265 P CA 0.373 63.450 63.100 -0.038 0.000 0.760 265 P CB 0.326 31.995 31.700 -0.052 0.000 0.783 266 V N 4.340 124.213 119.914 -0.068 0.000 2.443 266 V HA 0.189 4.309 4.120 0.000 0.000 0.272 266 V C 0.416 176.458 176.094 -0.086 0.000 1.002 266 V CA -0.712 61.539 62.300 -0.082 0.000 0.840 266 V CB 0.882 32.603 31.823 -0.170 0.000 1.042 266 V HN 0.526 nan 8.190 nan 0.000 0.446 267 R N 4.672 125.154 120.500 -0.030 0.000 2.343 267 R HA 0.431 4.771 4.340 0.000 0.000 0.326 267 R C -0.264 176.090 176.300 0.089 0.000 1.055 267 R CA 0.053 56.156 56.100 0.004 0.000 0.961 267 R CB 0.984 31.278 30.300 -0.009 0.000 0.978 267 R HN 0.514 nan 8.270 nan 0.000 0.443 268 V N 0.693 120.724 119.914 0.195 0.000 3.438 268 V HA 0.677 4.797 4.120 0.000 0.000 0.298 268 V C 0.067 176.321 176.094 0.268 0.000 1.148 268 V CA -0.617 61.873 62.300 0.317 0.000 0.994 268 V CB 1.553 33.742 31.823 0.609 0.000 1.236 268 V HN 0.877 nan 8.190 nan 0.000 0.455 269 S N 0.917 116.762 115.700 0.242 0.000 2.521 269 S HA 0.681 5.151 4.470 0.000 0.000 0.295 269 S C -0.748 173.831 174.600 -0.035 0.000 1.098 269 S CA -0.631 57.635 58.200 0.110 0.000 0.999 269 S CB 1.483 64.729 63.200 0.077 0.000 1.034 269 S HN 1.079 nan 8.310 nan 0.000 0.483 270 M N 3.855 123.353 119.600 -0.169 0.000 2.336 270 M HA 0.480 4.961 4.480 0.000 0.000 0.342 270 M C -1.081 175.058 176.300 -0.269 0.000 1.128 270 M CA -0.209 54.782 55.300 -0.516 0.000 1.016 270 M CB 1.446 33.671 32.600 -0.626 0.000 1.665 270 M HN 1.022 nan 8.290 nan 0.000 0.445 271 Q N 4.060 123.706 119.800 -0.256 0.000 2.578 271 Q HA 0.444 4.785 4.340 0.000 0.000 0.284 271 Q C -2.141 173.812 176.000 -0.078 0.000 0.960 271 Q CA -1.007 54.733 55.803 -0.105 0.000 0.809 271 Q CB 1.714 30.441 28.738 -0.018 0.000 1.462 271 Q HN 0.737 nan 8.270 nan 0.000 0.392 272 L N 1.740 122.927 121.223 -0.060 0.000 2.331 272 L HA 0.532 4.872 4.340 0.000 0.000 0.278 272 L C 0.095 176.941 176.870 -0.039 0.000 1.106 272 L CA -0.211 54.596 54.840 -0.056 0.000 0.824 272 L CB 0.879 42.905 42.059 -0.056 0.000 1.142 272 L HN 0.606 nan 8.230 nan 0.000 0.443 273 R N 3.207 123.683 120.500 -0.039 0.000 2.621 273 R HA 0.463 4.803 4.340 0.000 0.000 0.292 273 R C -0.942 175.310 176.300 -0.080 0.000 0.969 273 R CA -0.856 55.189 56.100 -0.092 0.000 0.887 273 R CB 1.566 31.760 30.300 -0.176 0.000 1.180 273 R HN 0.542 nan 8.270 nan 0.000 0.450 274 R N 5.622 126.061 120.500 -0.101 0.000 2.275 274 R HA 0.310 4.650 4.340 0.000 0.000 0.326 274 R C -2.116 174.121 176.300 -0.105 0.000 0.973 274 R CA -1.942 54.106 56.100 -0.087 0.000 0.854 274 R CB 1.320 31.564 30.300 -0.094 0.000 1.156 274 R HN 0.420 nan 8.270 nan 0.000 0.487 275 P HA -0.263 nan 4.420 nan 0.000 0.213 275 P C 1.168 178.415 177.300 -0.089 0.000 1.176 275 P CA 2.129 65.173 63.100 -0.094 0.000 0.919 275 P CB 0.158 31.815 31.700 -0.073 0.000 0.791 276 S N -0.172 115.481 115.700 -0.078 0.000 2.409 276 S HA -0.256 4.214 4.470 0.000 0.000 0.237 276 S C 1.319 175.867 174.600 -0.088 0.000 1.060 276 S CA 2.170 60.324 58.200 -0.076 0.000 1.052 276 S CB -1.405 61.750 63.200 -0.075 0.000 0.871 276 S HN 0.330 nan 8.310 nan 0.000 0.465 277 D N -1.220 119.116 120.400 -0.107 0.000 2.556 277 D HA 0.236 4.876 4.640 0.000 0.000 0.237 277 D C 0.391 176.624 176.300 -0.112 0.000 1.296 277 D CA -0.450 53.482 54.000 -0.112 0.000 0.807 277 D CB -0.374 40.337 40.800 -0.149 0.000 1.084 277 D HN 0.232 nan 8.370 nan 0.000 0.510 278 R N -0.319 120.108 120.500 -0.122 0.000 3.758 278 R HA -0.223 4.117 4.340 0.000 0.000 0.299 278 R C -0.238 175.977 176.300 -0.141 0.000 1.182 278 R CA 1.076 57.090 56.100 -0.143 0.000 0.809 278 R CB -2.418 27.808 30.300 -0.123 0.000 1.249 278 R HN 0.478 nan 8.270 nan 0.000 0.497 279 E N 0.518 120.639 120.200 -0.132 0.000 2.313 279 E HA 0.564 4.914 4.350 0.000 0.000 0.272 279 E C -0.309 176.225 176.600 -0.109 0.000 1.038 279 E CA -0.418 55.913 56.400 -0.115 0.000 0.863 279 E CB 0.685 30.309 29.700 -0.125 0.000 1.060 279 E HN 0.263 nan 8.360 nan 0.000 0.402 280 L N 1.803 122.978 121.223 -0.080 0.000 2.303 280 L HA 0.555 4.895 4.340 0.000 0.000 0.256 280 L C -0.234 176.614 176.870 -0.036 0.000 1.034 280 L CA -1.204 53.600 54.840 -0.060 0.000 0.832 280 L CB 2.048 44.082 42.059 -0.042 0.000 1.403 280 L HN 0.721 nan 8.230 nan 0.000 0.419 281 S N -1.158 114.528 115.700 -0.024 0.000 2.681 281 S HA 0.436 4.906 4.470 0.000 0.000 0.299 281 S C -0.378 174.220 174.600 -0.004 0.000 1.113 281 S CA -0.854 57.336 58.200 -0.016 0.000 1.013 281 S CB 1.862 65.049 63.200 -0.022 0.000 1.076 281 S HN 0.486 nan 8.310 nan 0.000 0.534 282 E N 2.519 122.719 120.200 0.001 0.000 2.481 282 E HA 0.145 4.495 4.350 0.000 0.000 0.263 282 E C -2.109 174.494 176.600 0.005 0.000 0.992 282 E CA -1.142 55.263 56.400 0.008 0.000 0.938 282 E CB 0.266 29.972 29.700 0.011 0.000 0.933 282 E HN 0.494 nan 8.360 nan 0.000 0.453 283 P HA 0.055 nan 4.420 nan 0.000 0.276 283 P C -0.487 176.818 177.300 0.008 0.000 1.235 283 P CA 0.018 63.124 63.100 0.009 0.000 0.772 283 P CB 0.516 32.232 31.700 0.027 0.000 0.871 284 M N 2.683 122.280 119.600 -0.004 0.000 2.180 284 M HA 0.237 4.718 4.480 0.000 0.000 0.350 284 M C 0.262 176.583 176.300 0.036 0.000 1.125 284 M CA -0.613 54.695 55.300 0.013 0.000 1.031 284 M CB 1.055 33.661 32.600 0.010 0.000 1.623 284 M HN 0.294 nan 8.290 nan 0.000 0.451 285 E N 4.021 124.249 120.200 0.046 0.000 2.366 285 E HA 0.073 4.423 4.350 0.000 0.000 0.266 285 E C -1.889 174.769 176.600 0.097 0.000 1.015 285 E CA -0.003 56.434 56.400 0.061 0.000 0.906 285 E CB 0.595 30.311 29.700 0.028 0.000 0.979 285 E HN 0.597 nan 8.360 nan 0.000 0.443 286 F N 3.705 123.644 119.950 -0.019 0.000 2.495 286 F HA 0.244 4.771 4.527 0.000 0.000 0.327 286 F C -0.605 175.175 175.800 -0.033 0.000 1.103 286 F CA -0.691 57.289 58.000 -0.033 0.000 0.949 286 F CB 1.791 40.779 39.000 -0.019 0.000 1.142 286 F HN 0.423 nan 8.300 nan 0.000 0.457 287 Q N 5.803 125.137 119.800 -0.776 0.000 2.508 287 Q HA 0.269 4.609 4.340 0.000 0.000 0.247 287 Q C -1.498 174.159 176.000 -0.571 0.000 1.047 287 Q CA -0.666 54.855 55.803 -0.470 0.000 0.783 287 Q CB 0.496 29.052 28.738 -0.302 0.000 1.172 287 Q HN 0.721 nan 8.270 nan 0.000 0.515 288 Y N 2.175 122.262 120.300 -0.354 0.000 2.683 288 Y HA 0.065 4.615 4.550 0.000 0.000 0.340 288 Y C 0.202 175.985 175.900 -0.194 0.000 1.245 288 Y CA 0.809 58.777 58.100 -0.220 0.000 1.485 288 Y CB 0.464 38.738 38.460 -0.310 0.000 1.328 288 Y HN 0.490 nan 8.280 nan 0.000 0.603 289 L N 4.098 125.361 121.223 0.067 0.000 2.303 289 L HA 0.533 4.873 4.340 0.000 0.000 0.256 289 L C -2.528 174.377 176.870 0.058 0.000 1.034 289 L CA -2.538 52.314 54.840 0.021 0.000 0.832 289 L CB 2.283 44.330 42.059 -0.020 0.000 1.403 289 L HN 0.361 nan 8.230 nan 0.000 0.419 290 P HA 0.032 nan 4.420 nan 0.000 0.276 290 P C -1.104 176.218 177.300 0.038 0.000 1.235 290 P CA 0.015 63.137 63.100 0.036 0.000 0.772 290 P CB 1.124 32.836 31.700 0.020 0.000 0.871 291 D N 0.000 120.426 120.400 0.044 0.000 6.856 291 D HA 0.000 4.640 4.640 0.000 0.000 0.175 291 D CA 0.000 54.025 54.000 0.041 0.000 0.868 291 D CB 0.000 40.826 40.800 0.044 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683