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 3a2c_1_I DATA FIRST_RESID 48 DATA SEQUENCE VKSGLQIKKN AIIDDYKVTS QVLGLGINGK VLQIFNKRTQ EKFALKMLQD DATA SEQUENCE CPKARREVEL HWRASQCPHI VRIVDVYENL YAGRKCLLIV MECLDGGELF DATA SEQUENCE SRIQDRGDQA FTEREASEIM KSIGEAIQYL HSINIAHRDV KPENLLYTSK DATA SEQUENCE RPNAILKLTD FGFAKETTSX XXXXXXXXXX XYVAPEVLXX XXYDKSCDMW DATA SEQUENCE SLGVIMYILL CGYPPFYSNX XXXXSPGMKT RIRMGQYEFP NPEWSEVSEE DATA SEQUENCE VKMLIRNLLK TEPTQRMTIT EFMNHPWIMQ STKVPQTPLH TSRVLK 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 48 V HA 0.000 nan 4.120 nan 0.000 0.244 48 V C 0.000 176.119 176.094 0.042 0.000 1.182 48 V CA 0.000 62.325 62.300 0.042 0.000 1.235 48 V CB 0.000 31.846 31.823 0.039 0.000 1.184 49 K N 2.815 123.248 120.400 0.056 0.000 2.533 49 K HA 0.736 5.057 4.320 0.000 0.000 0.284 49 K C -0.454 176.214 176.600 0.114 0.000 1.025 49 K CA 0.244 56.569 56.287 0.064 0.000 0.900 49 K CB 2.082 34.603 32.500 0.035 0.000 1.519 49 K HN 1.113 nan 8.250 nan 0.000 0.432 50 S N 0.001 115.788 115.700 0.145 0.000 2.573 50 S HA 0.275 4.745 4.470 0.000 0.000 0.297 50 S C 0.377 175.186 174.600 0.349 0.000 1.280 50 S CA 0.505 58.830 58.200 0.207 0.000 1.061 50 S CB -0.529 62.809 63.200 0.230 0.000 0.812 50 S HN 0.669 nan 8.310 nan 0.000 0.500 51 G N 2.524 111.452 108.800 0.213 0.000 2.547 51 G HA2 0.497 4.457 3.960 0.000 0.000 0.291 51 G HA3 0.497 4.457 3.960 0.000 0.000 0.291 51 G C -0.618 174.173 174.900 -0.181 0.000 1.211 51 G CA -0.919 44.288 45.100 0.179 0.000 0.950 51 G HN 0.836 nan 8.290 nan 0.000 0.504 52 L N -0.162 120.692 121.223 -0.616 0.000 2.361 52 L HA 0.324 4.664 4.340 0.000 0.000 0.278 52 L C 0.493 177.009 176.870 -0.590 0.000 1.113 52 L CA -0.019 54.135 54.840 -1.144 0.000 0.849 52 L CB 1.009 42.360 42.059 -1.179 0.000 1.155 52 L HN 0.553 nan 8.230 nan 0.000 0.452 53 Q N 5.963 125.435 119.800 -0.546 0.000 2.509 53 Q HA 0.344 4.684 4.340 0.000 0.000 0.236 53 Q C -0.778 175.012 176.000 -0.349 0.000 1.073 53 Q CA -0.446 55.151 55.803 -0.344 0.000 0.867 53 Q CB 0.415 29.003 28.738 -0.250 0.000 1.181 53 Q HN 0.759 nan 8.270 nan 0.000 0.526 54 I N 4.754 125.141 120.570 -0.306 0.000 2.680 54 I HA -0.045 4.126 4.170 0.000 0.000 0.286 54 I C 0.323 176.289 176.117 -0.252 0.000 1.144 54 I CA 0.337 61.473 61.300 -0.274 0.000 1.370 54 I CB 0.079 37.961 38.000 -0.196 0.000 1.420 54 I HN 0.436 nan 8.210 nan 0.000 0.540 55 K N 6.194 126.380 120.400 -0.357 0.000 2.380 55 K HA 0.044 4.364 4.320 0.000 0.000 0.267 55 K C 0.456 176.953 176.600 -0.172 0.000 0.990 55 K CA -0.086 56.005 56.287 -0.327 0.000 0.946 55 K CB 0.745 32.871 32.500 -0.624 0.000 0.937 55 K HN 0.331 nan 8.250 nan 0.000 0.491 56 K N 0.571 120.934 120.400 -0.062 0.000 2.425 56 K HA 0.017 4.337 4.320 0.000 0.000 0.201 56 K C -0.298 176.353 176.600 0.085 0.000 1.128 56 K CA 0.012 56.308 56.287 0.015 0.000 1.000 56 K CB 0.021 32.518 32.500 -0.005 0.000 0.961 56 K HN 0.676 nan 8.250 nan 0.000 0.555 57 N N 0.783 119.546 118.700 0.105 0.000 2.453 57 N HA 0.176 4.916 4.740 0.000 0.000 0.253 57 N C -0.276 175.357 175.510 0.205 0.000 1.252 57 N CA -0.164 52.966 53.050 0.133 0.000 0.917 57 N CB 0.630 39.185 38.487 0.114 0.000 1.117 57 N HN 0.046 nan 8.380 nan 0.000 0.442 58 A N 1.766 124.653 122.820 0.111 0.000 2.540 58 A HA 0.048 4.368 4.320 0.000 0.000 0.239 58 A C 1.272 178.842 177.584 -0.023 0.000 1.061 58 A CA -0.421 51.651 52.037 0.059 0.000 0.758 58 A CB -0.504 18.517 19.000 0.034 0.000 0.991 58 A HN 0.952 nan 8.150 nan 0.000 0.502 59 I N 2.942 123.392 120.570 -0.200 0.000 2.439 59 I HA -0.168 4.002 4.170 0.000 0.000 0.251 59 I C 1.942 177.938 176.117 -0.201 0.000 1.139 59 I CA 1.639 62.600 61.300 -0.565 0.000 1.438 59 I CB -0.090 37.503 38.000 -0.679 0.000 1.085 59 I HN 0.829 nan 8.210 nan 0.000 0.427 60 I N -1.937 118.580 120.570 -0.088 0.000 3.010 60 I HA -0.187 3.983 4.170 0.000 0.000 0.271 60 I C 1.159 177.265 176.117 -0.017 0.000 1.293 60 I CA 1.164 62.454 61.300 -0.018 0.000 1.452 60 I CB -0.791 37.212 38.000 0.005 0.000 1.082 60 I HN 0.107 nan 8.210 nan 0.000 0.484 61 D N 1.695 122.077 120.400 -0.029 0.000 2.310 61 D HA -0.103 4.538 4.640 0.000 0.000 0.212 61 D C 1.236 177.501 176.300 -0.059 0.000 0.965 61 D CA 1.019 55.008 54.000 -0.020 0.000 0.879 61 D CB 0.072 40.880 40.800 0.013 0.000 0.921 61 D HN 0.526 nan 8.370 nan 0.000 0.510 62 D N -2.220 118.112 120.400 -0.112 0.000 2.449 62 D HA 0.055 4.695 4.640 0.000 0.000 0.255 62 D C -0.446 175.527 176.300 -0.545 0.000 1.121 62 D CA 0.055 53.867 54.000 -0.312 0.000 0.830 62 D CB 0.895 41.493 40.800 -0.336 0.000 1.280 62 D HN 0.167 nan 8.370 nan 0.000 0.522 63 Y N 0.424 120.676 120.300 -0.080 0.000 2.492 63 Y HA 0.380 4.931 4.550 0.000 0.000 0.346 63 Y C 0.018 175.917 175.900 -0.000 0.000 0.997 63 Y CA -1.234 56.846 58.100 -0.034 0.000 1.025 63 Y CB 1.524 39.926 38.460 -0.098 0.000 1.263 63 Y HN -0.479 nan 8.280 nan 0.000 0.454 64 K N 1.855 122.389 120.400 0.222 0.000 2.402 64 K HA 0.407 4.727 4.320 0.000 0.000 0.285 64 K C -1.320 175.377 176.600 0.160 0.000 1.054 64 K CA 0.167 56.557 56.287 0.172 0.000 1.001 64 K CB 0.040 32.663 32.500 0.205 0.000 0.946 64 K HN 0.468 nan 8.250 nan 0.000 0.473 65 V N 4.530 124.500 119.914 0.093 0.000 2.419 65 V HA 0.194 4.314 4.120 0.000 0.000 0.287 65 V C 0.310 176.434 176.094 0.050 0.000 1.017 65 V CA -0.932 61.400 62.300 0.053 0.000 0.844 65 V CB 1.226 33.049 31.823 0.000 0.000 1.011 65 V HN 0.959 nan 8.190 nan 0.000 0.429 66 T N 1.080 115.668 114.554 0.057 0.000 2.689 66 T HA 0.133 4.483 4.350 0.000 0.000 0.308 66 T C 1.547 176.282 174.700 0.058 0.000 1.021 66 T CA 0.665 62.800 62.100 0.057 0.000 0.973 66 T CB 1.139 70.043 68.868 0.060 0.000 1.113 66 T HN 0.499 nan 8.240 nan 0.000 0.522 67 S N 0.057 115.796 115.700 0.064 0.000 2.355 67 S HA -0.158 4.312 4.470 0.000 0.000 0.222 67 S C 2.162 176.811 174.600 0.081 0.000 1.031 67 S CA 1.683 59.934 58.200 0.085 0.000 0.993 67 S CB -0.730 62.511 63.200 0.069 0.000 0.859 67 S HN 0.855 nan 8.310 nan 0.000 0.453 68 Q N -0.132 119.703 119.800 0.057 0.000 2.302 68 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 68 Q C 1.930 177.947 176.000 0.029 0.000 0.936 68 Q CA 0.981 56.812 55.803 0.047 0.000 0.886 68 Q CB -0.422 28.341 28.738 0.042 0.000 0.986 68 Q HN 0.413 nan 8.270 nan 0.000 0.487 69 V N 1.643 121.571 119.914 0.025 0.000 2.469 69 V HA -0.244 3.876 4.120 0.000 0.000 0.251 69 V C 2.164 178.238 176.094 -0.034 0.000 1.064 69 V CA 1.517 63.818 62.300 0.003 0.000 1.066 69 V CB -0.472 31.356 31.823 0.010 0.000 0.667 69 V HN 0.345 nan 8.190 nan 0.000 0.461 70 L N -0.045 121.155 121.223 -0.038 0.000 2.095 70 L HA 0.063 4.403 4.340 0.000 0.000 0.204 70 L C 2.622 179.418 176.870 -0.124 0.000 1.080 70 L CA 1.467 56.226 54.840 -0.135 0.000 0.759 70 L CB -0.971 41.012 42.059 -0.126 0.000 0.914 70 L HN 0.421 nan 8.230 nan 0.000 0.439 71 G N -0.063 108.739 108.800 0.004 0.000 2.408 71 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 71 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 71 G C 1.634 176.541 174.900 0.011 0.000 1.150 71 G CA 0.356 45.484 45.100 0.047 0.000 0.776 71 G HN 0.180 nan 8.290 nan 0.000 0.542 72 L N 0.703 121.926 121.223 0.001 0.000 2.109 72 L HA 0.086 4.426 4.340 0.000 0.000 0.207 72 L C 3.100 179.957 176.870 -0.022 0.000 1.086 72 L CA 0.795 55.634 54.840 -0.002 0.000 0.760 72 L CB -0.506 41.556 42.059 0.005 0.000 0.910 72 L HN 0.314 nan 8.230 nan 0.000 0.437 73 G N 0.451 109.219 108.800 -0.052 0.000 2.552 73 G HA2 -0.322 3.638 3.960 0.000 0.000 0.216 73 G HA3 -0.322 3.638 3.960 0.000 0.000 0.216 73 G C 1.465 176.320 174.900 -0.076 0.000 1.240 73 G CA 0.845 45.901 45.100 -0.074 0.000 0.796 73 G HN 0.234 nan 8.290 nan 0.000 0.568 74 I N 1.216 121.715 120.570 -0.118 0.000 2.502 74 I HA -0.145 4.025 4.170 0.000 0.000 0.258 74 I C 1.883 177.982 176.117 -0.030 0.000 1.172 74 I CA 1.045 62.290 61.300 -0.092 0.000 1.430 74 I CB -0.169 37.767 38.000 -0.105 0.000 1.086 74 I HN 0.076 nan 8.210 nan 0.000 0.440 75 N N 0.097 118.787 118.700 -0.017 0.000 2.467 75 N HA 0.079 4.819 4.740 0.000 0.000 0.184 75 N C 1.301 176.814 175.510 0.004 0.000 1.106 75 N CA 0.990 54.042 53.050 0.004 0.000 0.892 75 N CB 0.501 38.996 38.487 0.013 0.000 0.969 75 N HN 0.516 nan 8.380 nan 0.000 0.454 76 G N -0.931 107.867 108.800 -0.004 0.000 2.421 76 G HA2 -0.175 3.785 3.960 0.000 0.000 0.188 76 G HA3 -0.175 3.785 3.960 0.000 0.000 0.188 76 G C -0.140 174.764 174.900 0.007 0.000 1.001 76 G CA -0.491 44.612 45.100 0.004 0.000 0.693 76 G HN 0.090 nan 8.290 nan 0.000 0.479 77 K N 1.100 121.502 120.400 0.003 0.000 2.185 77 K HA 0.608 4.928 4.320 0.000 0.000 0.271 77 K C 0.363 176.963 176.600 -0.000 0.000 1.013 77 K CA -0.477 55.814 56.287 0.007 0.000 0.943 77 K CB 1.902 34.406 32.500 0.007 0.000 0.998 77 K HN 0.141 nan 8.250 nan 0.000 0.468 78 V N 4.827 124.746 119.914 0.008 0.000 2.408 78 V HA 0.161 4.281 4.120 0.000 0.000 0.267 78 V C 0.310 176.399 176.094 -0.008 0.000 1.047 78 V CA -0.510 61.791 62.300 0.002 0.000 0.937 78 V CB 0.162 31.996 31.823 0.018 0.000 0.999 78 V HN 0.458 nan 8.190 nan 0.000 0.472 79 L N 3.972 125.180 121.223 -0.026 0.000 2.331 79 L HA 0.586 4.926 4.340 0.000 0.000 0.268 79 L C 0.095 176.930 176.870 -0.058 0.000 1.015 79 L CA -0.265 54.557 54.840 -0.030 0.000 0.807 79 L CB 0.921 42.963 42.059 -0.029 0.000 1.293 79 L HN 0.544 nan 8.230 nan 0.000 0.451 80 Q N 1.549 121.308 119.800 -0.070 0.000 2.309 80 Q HA 0.777 5.117 4.340 0.000 0.000 0.264 80 Q C -1.267 174.584 176.000 -0.247 0.000 1.008 80 Q CA -0.598 55.107 55.803 -0.164 0.000 0.853 80 Q CB 2.291 30.937 28.738 -0.152 0.000 1.314 80 Q HN 0.623 nan 8.270 nan 0.000 0.448 81 I N -1.649 118.658 120.570 -0.438 0.000 3.279 81 I HA 0.628 4.798 4.170 0.000 0.000 0.315 81 I C -1.612 174.140 176.117 -0.608 0.000 1.225 81 I CA -1.178 59.907 61.300 -0.357 0.000 0.947 81 I CB 2.074 40.004 38.000 -0.117 0.000 1.293 81 I HN 0.444 nan 8.210 nan 0.000 0.468 82 F N 1.307 121.413 119.950 0.261 0.000 2.547 82 F HA 0.454 4.981 4.527 0.000 0.000 0.316 82 F C 0.268 176.287 175.800 0.366 0.000 1.121 82 F CA -0.710 57.483 58.000 0.321 0.000 0.911 82 F CB 1.409 40.513 39.000 0.174 0.000 1.179 82 F HN 0.528 nan 8.300 nan 0.000 0.443 83 N N 2.145 121.173 118.700 0.546 0.000 2.344 83 N HA 0.051 4.791 4.740 0.000 0.000 0.236 83 N C 0.387 175.953 175.510 0.094 0.000 1.279 83 N CA 0.428 53.551 53.050 0.120 0.000 0.882 83 N CB 0.954 39.540 38.487 0.165 0.000 1.110 83 N HN 0.733 nan 8.380 nan 0.000 0.436 84 K N 1.652 122.014 120.400 -0.063 0.000 2.329 84 K HA 0.208 4.528 4.320 0.000 0.000 0.198 84 K C 1.785 178.377 176.600 -0.012 0.000 1.085 84 K CA 0.028 56.307 56.287 -0.013 0.000 0.961 84 K CB 0.317 32.791 32.500 -0.043 0.000 0.971 84 K HN 0.393 nan 8.250 nan 0.000 0.502 85 R N 0.707 121.180 120.500 -0.045 0.000 2.200 85 R HA -0.008 4.332 4.340 0.000 0.000 0.234 85 R C 0.010 176.322 176.300 0.020 0.000 1.127 85 R CA 0.972 57.061 56.100 -0.018 0.000 0.989 85 R CB 0.028 30.308 30.300 -0.035 0.000 0.869 85 R HN 0.064 nan 8.270 nan 0.000 0.459 86 T N -0.515 114.070 114.554 0.051 0.000 2.971 86 T HA 0.132 4.482 4.350 0.000 0.000 0.304 86 T C -0.221 174.569 174.700 0.149 0.000 1.038 86 T CA -0.664 61.494 62.100 0.097 0.000 1.007 86 T CB 2.178 71.124 68.868 0.129 0.000 1.055 86 T HN -0.123 nan 8.240 nan 0.000 0.451 87 Q N 0.807 120.682 119.800 0.126 0.000 2.561 87 Q HA -0.012 4.328 4.340 0.000 0.000 0.217 87 Q C 0.792 176.957 176.000 0.275 0.000 0.980 87 Q CA 0.541 56.438 55.803 0.157 0.000 0.927 87 Q CB -0.103 28.678 28.738 0.072 0.000 0.980 87 Q HN 0.672 nan 8.270 nan 0.000 0.525 88 E N 1.512 121.865 120.200 0.255 0.000 2.508 88 E HA -0.107 4.243 4.350 0.000 0.000 0.266 88 E C -0.172 176.582 176.600 0.255 0.000 1.010 88 E CA 0.129 56.655 56.400 0.210 0.000 0.955 88 E CB 0.477 30.293 29.700 0.192 0.000 0.946 88 E HN 0.006 nan 8.360 nan 0.000 0.454 89 K N 3.443 123.801 120.400 -0.070 0.000 2.123 89 K HA 0.302 4.622 4.320 0.000 0.000 0.259 89 K C -1.414 174.812 176.600 -0.622 0.000 0.960 89 K CA -0.385 55.760 56.287 -0.236 0.000 0.872 89 K CB 0.701 33.116 32.500 -0.143 0.000 1.079 89 K HN 0.356 nan 8.250 nan 0.000 0.440 90 F N -0.070 119.722 119.950 -0.263 0.000 2.643 90 F HA 0.503 5.030 4.527 0.000 0.000 0.314 90 F C -0.581 175.087 175.800 -0.220 0.000 1.096 90 F CA -0.959 56.937 58.000 -0.173 0.000 0.953 90 F CB 2.149 41.072 39.000 -0.127 0.000 1.345 90 F HN 0.674 nan 8.300 nan 0.000 0.468 91 A N 1.850 124.700 122.820 0.050 0.000 2.304 91 A HA 0.745 5.065 4.320 0.000 0.000 0.323 91 A C -1.703 175.863 177.584 -0.032 0.000 1.195 91 A CA -0.534 51.493 52.037 -0.017 0.000 0.826 91 A CB 1.028 20.030 19.000 0.003 0.000 1.184 91 A HN 0.672 nan 8.150 nan 0.000 0.496 92 L N 2.233 123.412 121.223 -0.073 0.000 2.296 92 L HA 0.620 4.960 4.340 0.000 0.000 0.286 92 L C -0.116 176.722 176.870 -0.054 0.000 1.023 92 L CA -0.168 54.613 54.840 -0.097 0.000 0.812 92 L CB 1.282 43.252 42.059 -0.149 0.000 1.223 92 L HN 0.678 nan 8.230 nan 0.000 0.421 93 K N 5.693 126.071 120.400 -0.035 0.000 2.270 93 K HA 0.580 4.900 4.320 0.000 0.000 0.255 93 K C -1.363 175.218 176.600 -0.031 0.000 0.936 93 K CA -0.633 55.647 56.287 -0.013 0.000 0.809 93 K CB 1.411 33.930 32.500 0.031 0.000 1.131 93 K HN 0.758 nan 8.250 nan 0.000 0.427 94 M N 4.798 124.373 119.600 -0.041 0.000 2.436 94 M HA 0.467 4.947 4.480 0.000 0.000 0.331 94 M C -1.093 175.184 176.300 -0.039 0.000 1.135 94 M CA -0.859 54.406 55.300 -0.059 0.000 0.987 94 M CB 1.526 34.063 32.600 -0.106 0.000 1.687 94 M HN 0.433 nan 8.290 nan 0.000 0.445 95 L N 1.870 123.072 121.223 -0.035 0.000 2.422 95 L HA 0.430 4.770 4.340 0.000 0.000 0.264 95 L C -0.471 176.387 176.870 -0.020 0.000 0.984 95 L CA -0.960 53.867 54.840 -0.023 0.000 0.819 95 L CB 2.247 44.298 42.059 -0.013 0.000 1.330 95 L HN 0.612 nan 8.230 nan 0.000 0.410 96 Q N 1.724 121.517 119.800 -0.012 0.000 2.297 96 Q HA -0.012 4.328 4.340 0.000 0.000 0.267 96 Q C -0.539 175.460 176.000 -0.002 0.000 1.006 96 Q CA 0.027 55.831 55.803 0.001 0.000 0.896 96 Q CB 1.204 29.947 28.738 0.008 0.000 1.186 96 Q HN 0.392 nan 8.270 nan 0.000 0.392 97 D N 3.058 123.460 120.400 0.004 0.000 2.767 97 D HA 0.033 4.673 4.640 0.000 0.000 0.231 97 D C -0.021 176.277 176.300 -0.003 0.000 1.105 97 D CA -0.332 53.667 54.000 -0.001 0.000 1.024 97 D CB -0.763 40.038 40.800 0.002 0.000 1.123 97 D HN 0.451 nan 8.370 nan 0.000 0.470 98 C N 0.595 119.891 119.300 -0.007 0.000 2.470 98 C HA 0.565 5.025 4.460 0.000 0.000 0.350 98 C C -0.566 174.417 174.990 -0.012 0.000 1.341 98 C CA -1.292 57.721 59.018 -0.009 0.000 2.440 98 C CB 0.916 28.649 27.740 -0.012 0.000 2.295 98 C HN 0.277 nan 8.230 nan 0.000 0.645 99 P HA -0.078 nan 4.420 nan 0.000 0.217 99 P C 1.313 178.605 177.300 -0.013 0.000 1.151 99 P CA 1.567 64.660 63.100 -0.011 0.000 0.828 99 P CB -0.019 31.676 31.700 -0.008 0.000 0.788 100 K N 0.832 121.220 120.400 -0.020 0.000 2.044 100 K HA -0.128 4.192 4.320 0.000 0.000 0.210 100 K C 2.269 178.852 176.600 -0.028 0.000 1.049 100 K CA 1.939 58.207 56.287 -0.031 0.000 0.927 100 K CB -1.353 31.116 32.500 -0.052 0.000 0.713 100 K HN 0.007 nan 8.250 nan 0.000 0.443 101 A N 0.717 123.522 122.820 -0.025 0.000 1.940 101 A HA -0.189 4.131 4.320 0.000 0.000 0.219 101 A C 1.954 179.537 177.584 -0.003 0.000 1.176 101 A CA 1.541 53.569 52.037 -0.015 0.000 0.631 101 A CB -0.394 18.597 19.000 -0.015 0.000 0.814 101 A HN 0.185 nan 8.150 nan 0.000 0.446 102 R N -0.733 119.763 120.500 -0.007 0.000 2.148 102 R HA -0.065 4.275 4.340 0.000 0.000 0.223 102 R C 2.290 178.595 176.300 0.009 0.000 1.088 102 R CA 1.254 57.351 56.100 -0.006 0.000 0.985 102 R CB -0.507 29.786 30.300 -0.012 0.000 0.880 102 R HN 0.709 nan 8.270 nan 0.000 0.451 103 R N 1.328 121.835 120.500 0.013 0.000 2.066 103 R HA -0.121 4.219 4.340 0.000 0.000 0.232 103 R C 2.091 178.426 176.300 0.058 0.000 1.131 103 R CA 1.604 57.721 56.100 0.029 0.000 0.955 103 R CB -0.124 30.187 30.300 0.018 0.000 0.851 103 R HN 0.222 nan 8.270 nan 0.000 0.432 104 E N -0.038 120.194 120.200 0.054 0.000 2.049 104 E HA -0.195 4.156 4.350 0.000 0.000 0.198 104 E C 1.852 178.531 176.600 0.132 0.000 1.007 104 E CA 1.972 58.434 56.400 0.103 0.000 0.809 104 E CB 0.022 29.768 29.700 0.078 0.000 0.749 104 E HN 0.250 nan 8.360 nan 0.000 0.450 105 V N 1.049 121.014 119.914 0.085 0.000 2.407 105 V HA -0.221 3.900 4.120 0.000 0.000 0.248 105 V C 2.410 178.563 176.094 0.097 0.000 1.055 105 V CA 2.114 64.456 62.300 0.069 0.000 1.049 105 V CB -0.568 31.260 31.823 0.009 0.000 0.662 105 V HN 0.319 nan 8.190 nan 0.000 0.455 106 E N 0.454 120.704 120.200 0.084 0.000 2.072 106 E HA -0.124 4.226 4.350 0.000 0.000 0.190 106 E C 2.032 178.728 176.600 0.160 0.000 0.982 106 E CA 1.333 57.800 56.400 0.111 0.000 0.803 106 E CB -0.341 29.397 29.700 0.062 0.000 0.755 106 E HN 0.527 nan 8.360 nan 0.000 0.453 107 L N -0.342 120.962 121.223 0.136 0.000 2.027 107 L HA -0.128 4.212 4.340 0.000 0.000 0.206 107 L C 2.665 179.595 176.870 0.101 0.000 1.074 107 L CA 1.695 56.623 54.840 0.146 0.000 0.745 107 L CB -0.598 41.571 42.059 0.184 0.000 0.898 107 L HN 0.373 nan 8.230 nan 0.000 0.433 108 H N -0.923 118.054 119.070 -0.155 0.000 2.387 108 H HA -0.273 4.283 4.556 0.000 0.000 0.299 108 H C 2.211 177.366 175.328 -0.288 0.000 1.090 108 H CA 1.427 57.111 56.048 -0.606 0.000 1.332 108 H CB -0.000 29.431 29.762 -0.552 0.000 1.386 108 H HN 0.468 nan 8.280 nan 0.000 0.516 109 W N 2.211 123.442 121.300 -0.115 0.000 2.388 109 W HA -0.142 4.518 4.660 0.000 0.000 0.294 109 W C 1.596 178.099 176.519 -0.028 0.000 1.212 109 W CA 0.949 58.222 57.345 -0.119 0.000 1.271 109 W CB -0.120 29.280 29.460 -0.100 0.000 1.126 109 W HN 0.229 nan 8.180 nan 0.000 0.535 110 R N 0.180 120.699 120.500 0.031 0.000 2.189 110 R HA -0.076 4.264 4.340 0.000 0.000 0.223 110 R C 2.226 178.547 176.300 0.035 0.000 1.092 110 R CA 1.274 57.378 56.100 0.007 0.000 0.989 110 R CB -0.537 29.822 30.300 0.099 0.000 0.876 110 R HN 0.135 nan 8.270 nan 0.000 0.457 111 A N 0.252 123.093 122.820 0.034 0.000 2.095 111 A HA 0.050 4.370 4.320 0.000 0.000 0.212 111 A C 1.974 179.597 177.584 0.065 0.000 1.162 111 A CA 0.304 52.449 52.037 0.179 0.000 0.753 111 A CB 0.103 19.221 19.000 0.195 0.000 0.840 111 A HN 0.099 nan 8.150 nan 0.000 0.468 112 S N 0.901 116.526 115.700 -0.124 0.000 2.462 112 S HA -0.230 4.240 4.470 0.000 0.000 0.243 112 S C 1.951 176.413 174.600 -0.231 0.000 1.003 112 S CA 1.609 59.689 58.200 -0.199 0.000 0.970 112 S CB -0.377 62.571 63.200 -0.420 0.000 0.762 112 S HN 0.875 nan 8.310 nan 0.000 0.510 113 Q N -0.138 119.521 119.800 -0.235 0.000 2.378 113 Q HA 0.069 4.409 4.340 0.000 0.000 0.205 113 Q C 1.089 176.874 176.000 -0.358 0.000 0.954 113 Q CA 0.492 56.138 55.803 -0.261 0.000 0.901 113 Q CB -0.476 28.151 28.738 -0.185 0.000 0.981 113 Q HN 0.512 nan 8.270 nan 0.000 0.483 114 C N 4.132 123.174 119.300 -0.430 0.000 2.373 114 C HA 0.305 4.766 4.460 0.000 0.000 0.354 114 C C -1.385 173.507 174.990 -0.162 0.000 1.249 114 C CA -2.046 56.720 59.018 -0.420 0.000 1.784 114 C CB 0.508 28.007 27.740 -0.401 0.000 2.408 114 C HN 0.331 nan 8.230 nan 0.000 0.542 115 P HA -0.044 nan 4.420 nan 0.000 0.247 115 P C 0.715 177.901 177.300 -0.191 0.000 1.225 115 P CA 1.151 64.161 63.100 -0.149 0.000 0.768 115 P CB -0.316 31.286 31.700 -0.164 0.000 1.020 116 H N -0.714 118.328 119.070 -0.047 0.000 2.539 116 H HA 0.176 4.732 4.556 0.000 0.000 0.269 116 H C 0.791 176.125 175.328 0.010 0.000 0.980 116 H CA 0.039 56.075 56.048 -0.021 0.000 1.152 116 H CB 0.584 30.334 29.762 -0.021 0.000 1.407 116 H HN 0.103 nan 8.280 nan 0.000 0.564 117 I N 1.243 121.886 120.570 0.121 0.000 2.428 117 I HA 0.026 4.196 4.170 0.000 0.000 0.296 117 I C 0.662 176.855 176.117 0.127 0.000 0.985 117 I CA -0.740 60.662 61.300 0.170 0.000 1.260 117 I CB 2.065 40.193 38.000 0.215 0.000 1.389 117 I HN -0.236 nan 8.210 nan 0.000 0.484 118 V N 7.082 127.106 119.914 0.183 0.000 2.599 118 V HA 0.068 4.188 4.120 0.000 0.000 0.300 118 V C 0.740 176.947 176.094 0.189 0.000 1.034 118 V CA -0.175 62.225 62.300 0.167 0.000 1.115 118 V CB 0.478 32.422 31.823 0.201 0.000 0.934 118 V HN 0.833 nan 8.190 nan 0.000 0.485 119 R N 6.159 126.705 120.500 0.076 0.000 2.298 119 R HA 0.400 4.740 4.340 0.000 0.000 0.310 119 R C -0.333 175.958 176.300 -0.014 0.000 1.068 119 R CA -0.486 55.614 56.100 0.001 0.000 0.957 119 R CB 0.505 30.802 30.300 -0.005 0.000 1.003 119 R HN 0.800 nan 8.270 nan 0.000 0.454 120 I N 5.203 125.698 120.570 -0.125 0.000 2.416 120 I HA -0.016 4.154 4.170 0.000 0.000 0.288 120 I C 0.900 177.076 176.117 0.099 0.000 1.051 120 I CA -0.233 61.029 61.300 -0.064 0.000 1.375 120 I CB 1.700 39.636 38.000 -0.107 0.000 1.407 120 I HN 0.598 nan 8.210 nan 0.000 0.516 121 V N 4.983 124.955 119.914 0.096 0.000 2.521 121 V HA 0.038 4.158 4.120 0.000 0.000 0.239 121 V C -0.319 175.829 176.094 0.091 0.000 1.053 121 V CA 1.189 63.554 62.300 0.108 0.000 1.073 121 V CB -0.007 31.847 31.823 0.052 0.000 0.746 121 V HN 0.968 nan 8.190 nan 0.000 0.476 122 D N -2.496 117.924 120.400 0.034 0.000 2.622 122 D HA 0.465 5.106 4.640 0.000 0.000 0.255 122 D C -1.229 175.033 176.300 -0.064 0.000 1.246 122 D CA -0.422 53.555 54.000 -0.037 0.000 0.795 122 D CB 1.943 42.685 40.800 -0.096 0.000 1.369 122 D HN -0.105 nan 8.370 nan 0.000 0.425 123 V N 0.445 120.240 119.914 -0.198 0.000 2.513 123 V HA 0.512 4.632 4.120 0.000 0.000 0.299 123 V C -1.124 174.814 176.094 -0.259 0.000 1.035 123 V CA -0.580 61.633 62.300 -0.144 0.000 0.889 123 V CB 0.957 32.679 31.823 -0.168 0.000 0.988 123 V HN 0.519 nan 8.190 nan 0.000 0.440 124 Y N 1.663 121.915 120.300 -0.079 0.000 2.393 124 Y HA 0.497 5.047 4.550 0.000 0.000 0.341 124 Y C 0.288 176.157 175.900 -0.050 0.000 0.988 124 Y CA -0.614 57.452 58.100 -0.055 0.000 1.078 124 Y CB 1.930 40.368 38.460 -0.037 0.000 1.203 124 Y HN 0.600 nan 8.280 nan 0.000 0.453 125 E N 3.897 124.143 120.200 0.076 0.000 2.141 125 E HA 0.359 4.709 4.350 0.000 0.000 0.259 125 E C -1.403 175.244 176.600 0.077 0.000 0.883 125 E CA -0.294 56.136 56.400 0.050 0.000 0.744 125 E CB 0.487 30.186 29.700 -0.001 0.000 1.150 125 E HN 0.824 nan 8.360 nan 0.000 0.420 126 N N 3.148 121.898 118.700 0.084 0.000 2.405 126 N HA 0.328 5.068 4.740 0.000 0.000 0.285 126 N C -1.362 174.200 175.510 0.086 0.000 1.262 126 N CA -0.892 52.211 53.050 0.089 0.000 0.773 126 N CB 1.359 39.904 38.487 0.096 0.000 1.490 126 N HN 0.219 nan 8.380 nan 0.000 0.486 127 L N 1.948 123.223 121.223 0.087 0.000 2.331 127 L HA 0.343 4.684 4.340 0.000 0.000 0.278 127 L C -0.888 176.078 176.870 0.160 0.000 1.106 127 L CA 0.082 54.977 54.840 0.091 0.000 0.824 127 L CB -0.475 41.615 42.059 0.052 0.000 1.142 127 L HN 0.526 nan 8.230 nan 0.000 0.443 128 Y N 2.824 123.127 120.300 0.005 0.000 2.401 128 Y HA 0.498 5.048 4.550 0.000 0.000 0.330 128 Y C 0.575 176.476 175.900 0.003 0.000 1.071 128 Y CA -0.625 57.476 58.100 0.003 0.000 1.049 128 Y CB 1.556 40.017 38.460 0.001 0.000 1.239 128 Y HN 0.738 nan 8.280 nan 0.000 0.437 129 A N 3.712 126.251 122.820 -0.468 0.000 2.715 129 A HA -0.024 4.296 4.320 0.000 0.000 0.301 129 A C 1.649 179.183 177.584 -0.084 0.000 1.515 129 A CA 1.991 53.851 52.037 -0.295 0.000 0.816 129 A CB -2.161 16.668 19.000 -0.285 0.000 1.004 129 A HN 2.553 nan 8.150 nan 0.000 0.483 130 G N -2.617 106.153 108.800 -0.049 0.000 2.175 130 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 130 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 130 G C 0.056 174.964 174.900 0.014 0.000 0.982 130 G CA 0.658 45.749 45.100 -0.016 0.000 0.641 130 G HN 1.315 nan 8.290 nan 0.000 0.527 131 R N -0.021 120.504 120.500 0.042 0.000 2.686 131 R HA 0.477 4.817 4.340 0.000 0.000 0.283 131 R C -0.322 176.019 176.300 0.068 0.000 0.978 131 R CA -1.008 55.123 56.100 0.050 0.000 0.897 131 R CB 1.537 31.870 30.300 0.054 0.000 1.192 131 R HN 0.133 nan 8.270 nan 0.000 0.457 132 K N 1.587 122.015 120.400 0.047 0.000 2.448 132 K HA 0.138 4.458 4.320 0.000 0.000 0.278 132 K C -0.153 176.475 176.600 0.046 0.000 1.009 132 K CA 0.102 56.416 56.287 0.045 0.000 0.995 132 K CB 0.214 32.729 32.500 0.026 0.000 0.917 132 K HN 0.654 nan 8.250 nan 0.000 0.481 133 C N 0.747 120.075 119.300 0.046 0.000 3.173 133 C HA 0.576 5.036 4.460 0.000 0.000 0.310 133 C C -1.312 173.687 174.990 0.014 0.000 1.306 133 C CA -1.483 57.548 59.018 0.022 0.000 1.426 133 C CB 0.341 28.087 27.740 0.010 0.000 1.800 133 C HN 0.430 nan 8.230 nan 0.000 0.470 134 L N 1.968 123.191 121.223 0.000 0.000 2.282 134 L HA 0.650 4.990 4.340 0.000 0.000 0.288 134 L C -0.387 176.482 176.870 -0.001 0.000 1.033 134 L CA -0.428 54.414 54.840 0.004 0.000 0.807 134 L CB 1.111 43.165 42.059 -0.007 0.000 1.209 134 L HN 0.625 nan 8.230 nan 0.000 0.423 135 L N 5.434 126.675 121.223 0.030 0.000 2.295 135 L HA 0.475 4.815 4.340 0.000 0.000 0.281 135 L C -0.156 176.734 176.870 0.034 0.000 1.018 135 L CA 0.124 54.970 54.840 0.010 0.000 0.841 135 L CB 0.961 43.013 42.059 -0.011 0.000 1.218 135 L HN 0.375 nan 8.230 nan 0.000 0.424 136 I N 3.759 124.324 120.570 -0.008 0.000 2.312 136 I HA 0.251 4.421 4.170 0.000 0.000 0.291 136 I C -0.236 175.853 176.117 -0.047 0.000 1.031 136 I CA -0.547 60.744 61.300 -0.016 0.000 1.293 136 I CB 1.204 39.200 38.000 -0.008 0.000 1.403 136 I HN 0.154 nan 8.210 nan 0.000 0.484 137 V N 8.029 127.906 119.914 -0.062 0.000 2.333 137 V HA 0.373 4.493 4.120 0.000 0.000 0.274 137 V C 0.264 176.343 176.094 -0.025 0.000 1.028 137 V CA -0.247 61.971 62.300 -0.136 0.000 0.851 137 V CB 1.033 32.658 31.823 -0.330 0.000 1.000 137 V HN 0.676 nan 8.190 nan 0.000 0.456 138 M N 3.526 123.154 119.600 0.047 0.000 2.654 138 M HA 0.486 4.966 4.480 0.000 0.000 0.310 138 M C 0.242 176.690 176.300 0.247 0.000 1.211 138 M CA -0.670 54.700 55.300 0.116 0.000 0.947 138 M CB 1.411 34.066 32.600 0.091 0.000 1.647 138 M HN 0.713 nan 8.290 nan 0.000 0.481 139 E N -0.032 120.288 120.200 0.201 0.000 2.452 139 E HA 0.093 4.443 4.350 0.000 0.000 0.261 139 E C -0.899 175.714 176.600 0.022 0.000 0.987 139 E CA -0.560 55.902 56.400 0.103 0.000 0.926 139 E CB 0.669 30.400 29.700 0.051 0.000 0.934 139 E HN 0.575 nan 8.360 nan 0.000 0.452 140 C N 5.655 124.905 119.300 -0.084 0.000 2.482 140 C HA 0.256 4.717 4.460 0.000 0.000 0.378 140 C C 0.078 175.044 174.990 -0.039 0.000 1.284 140 C CA -0.570 58.407 59.018 -0.070 0.000 1.826 140 C CB -1.322 26.333 27.740 -0.142 0.000 2.473 140 C HN 0.664 nan 8.230 nan 0.000 0.562 141 L N 7.162 128.383 121.223 -0.003 0.000 2.265 141 L HA 0.344 4.684 4.340 0.000 0.000 0.288 141 L C 0.773 177.656 176.870 0.022 0.000 1.058 141 L CA 0.163 55.013 54.840 0.016 0.000 0.809 141 L CB 0.903 42.979 42.059 0.029 0.000 1.179 141 L HN 0.718 nan 8.230 nan 0.000 0.429 142 D N 2.447 122.864 120.400 0.029 0.000 2.449 142 D HA 0.049 4.689 4.640 0.000 0.000 0.210 142 D C 1.667 177.997 176.300 0.051 0.000 1.094 142 D CA 0.293 54.310 54.000 0.028 0.000 0.846 142 D CB 1.072 41.879 40.800 0.012 0.000 1.003 142 D HN 0.786 nan 8.370 nan 0.000 0.504 143 G N 0.503 109.358 108.800 0.091 0.000 2.920 143 G HA2 0.320 4.281 3.960 0.000 0.000 0.208 143 G HA3 0.320 4.281 3.960 0.000 0.000 0.208 143 G C 0.978 175.963 174.900 0.143 0.000 1.159 143 G CA 0.501 45.670 45.100 0.116 0.000 0.784 143 G HN 0.435 nan 8.290 nan 0.000 0.535 144 G N -0.153 108.713 108.800 0.111 0.000 2.741 144 G HA2 -0.204 3.756 3.960 0.000 0.000 0.222 144 G HA3 -0.204 3.756 3.960 0.000 0.000 0.222 144 G C -0.364 174.602 174.900 0.110 0.000 1.364 144 G CA -0.444 44.712 45.100 0.093 0.000 0.866 144 G HN 0.457 nan 8.290 nan 0.000 0.555 145 E N -0.129 120.112 120.200 0.067 0.000 2.331 145 E HA 0.368 4.718 4.350 0.000 0.000 0.272 145 E C 1.556 178.175 176.600 0.031 0.000 1.036 145 E CA -0.341 56.065 56.400 0.009 0.000 0.864 145 E CB 1.549 31.236 29.700 -0.022 0.000 1.035 145 E HN 0.653 nan 8.360 nan 0.000 0.408 146 L N 3.316 124.478 121.223 -0.100 0.000 2.077 146 L HA -0.311 4.030 4.340 0.000 0.000 0.231 146 L C 1.482 178.389 176.870 0.063 0.000 1.100 146 L CA 2.028 56.809 54.840 -0.099 0.000 0.819 146 L CB -0.548 41.255 42.059 -0.428 0.000 0.913 146 L HN 0.711 nan 8.230 nan 0.000 0.446 147 F N -1.097 118.866 119.950 0.021 0.000 2.615 147 F HA -0.052 4.475 4.527 0.000 0.000 0.297 147 F C 2.455 178.242 175.800 -0.022 0.000 1.124 147 F CA 0.329 58.313 58.000 -0.027 0.000 1.451 147 F CB -0.317 38.667 39.000 -0.026 0.000 1.103 147 F HN 0.372 nan 8.300 nan 0.000 0.569 148 S N -0.344 115.458 115.700 0.171 0.000 2.496 148 S HA -0.013 4.457 4.470 0.000 0.000 0.224 148 S C 2.035 176.680 174.600 0.075 0.000 0.996 148 S CA -0.094 58.168 58.200 0.104 0.000 0.927 148 S CB -0.131 63.117 63.200 0.081 0.000 0.774 148 S HN 0.181 nan 8.310 nan 0.000 0.524 149 R N 1.531 122.090 120.500 0.099 0.000 2.055 149 R HA 0.215 4.555 4.340 0.000 0.000 0.228 149 R C 2.191 178.497 176.300 0.010 0.000 1.143 149 R CA 1.553 57.681 56.100 0.048 0.000 0.945 149 R CB -0.917 29.430 30.300 0.079 0.000 0.841 149 R HN 0.505 nan 8.270 nan 0.000 0.429 150 I N 1.722 122.294 120.570 0.003 0.000 2.423 150 I HA -0.319 3.851 4.170 0.000 0.000 0.254 150 I C 2.506 178.564 176.117 -0.097 0.000 1.151 150 I CA 1.467 62.688 61.300 -0.131 0.000 1.421 150 I CB -0.339 37.443 38.000 -0.363 0.000 1.079 150 I HN 0.344 nan 8.210 nan 0.000 0.431 151 Q N -0.169 119.608 119.800 -0.038 0.000 2.259 151 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 151 Q C 0.872 176.865 176.000 -0.011 0.000 0.938 151 Q CA 0.648 56.434 55.803 -0.029 0.000 0.872 151 Q CB -0.165 28.569 28.738 -0.007 0.000 0.971 151 Q HN 0.295 nan 8.270 nan 0.000 0.494 152 D N 2.242 122.641 120.400 -0.001 0.000 2.396 152 D HA 0.021 4.661 4.640 0.000 0.000 0.255 152 D C -0.484 175.811 176.300 -0.008 0.000 1.224 152 D CA 0.320 54.319 54.000 -0.000 0.000 0.894 152 D CB 0.082 40.886 40.800 0.005 0.000 0.939 152 D HN 0.364 nan 8.370 nan 0.000 0.506 153 R N -1.477 119.017 120.500 -0.011 0.000 2.502 153 R HA 0.707 5.048 4.340 0.000 0.000 0.300 153 R C 0.051 176.349 176.300 -0.004 0.000 0.984 153 R CA -0.947 55.149 56.100 -0.007 0.000 0.882 153 R CB 1.587 31.887 30.300 -0.001 0.000 1.180 153 R HN -0.137 nan 8.270 nan 0.000 0.444 154 G N 0.459 109.257 108.800 -0.003 0.000 3.176 154 G HA2 0.275 4.235 3.960 0.000 0.000 0.272 154 G HA3 0.275 4.235 3.960 0.000 0.000 0.272 154 G C -0.854 174.044 174.900 -0.003 0.000 1.349 154 G CA -0.823 44.275 45.100 -0.003 0.000 0.953 154 G HN 0.520 nan 8.290 nan 0.000 0.559 155 D N -0.235 120.161 120.400 -0.006 0.000 2.344 155 D HA 0.185 4.825 4.640 0.000 0.000 0.242 155 D C 0.593 176.889 176.300 -0.007 0.000 1.159 155 D CA 0.177 54.172 54.000 -0.009 0.000 0.859 155 D CB 0.505 41.298 40.800 -0.013 0.000 0.925 155 D HN 0.198 nan 8.370 nan 0.000 0.510 156 Q N 1.010 120.812 119.800 0.003 0.000 2.288 156 Q HA 0.432 4.772 4.340 0.000 0.000 0.258 156 Q C -0.609 175.409 176.000 0.031 0.000 0.957 156 Q CA -0.479 55.331 55.803 0.011 0.000 0.919 156 Q CB 0.853 29.600 28.738 0.016 0.000 1.185 156 Q HN 0.164 nan 8.270 nan 0.000 0.408 157 A N 4.700 127.532 122.820 0.020 0.000 2.454 157 A HA 0.236 4.556 4.320 0.000 0.000 0.260 157 A C -0.530 177.117 177.584 0.105 0.000 1.106 157 A CA -0.402 51.660 52.037 0.043 0.000 0.780 157 A CB -0.243 18.755 19.000 -0.004 0.000 1.044 157 A HN 0.774 nan 8.150 nan 0.000 0.498 158 F N 3.305 123.234 119.950 -0.035 0.000 2.629 158 F HA 0.257 4.784 4.527 0.000 0.000 0.377 158 F C 1.304 177.085 175.800 -0.031 0.000 1.101 158 F CA 1.359 59.344 58.000 -0.025 0.000 1.301 158 F CB 0.584 39.571 39.000 -0.021 0.000 1.062 158 F HN 0.697 nan 8.300 nan 0.000 0.583 159 T N 1.557 115.871 114.554 -0.400 0.000 2.940 159 T HA 0.250 4.600 4.350 0.000 0.000 0.288 159 T C 0.856 175.298 174.700 -0.430 0.000 1.033 159 T CA -0.546 61.369 62.100 -0.308 0.000 1.033 159 T CB 1.515 70.259 68.868 -0.207 0.000 1.079 159 T HN 0.780 nan 8.240 nan 0.000 0.496 160 E N 0.432 120.509 120.200 -0.205 0.000 2.219 160 E HA -0.248 4.102 4.350 0.000 0.000 0.198 160 E C 2.047 178.526 176.600 -0.202 0.000 0.998 160 E CA 1.059 57.400 56.400 -0.099 0.000 0.818 160 E CB 0.011 29.734 29.700 0.038 0.000 0.741 160 E HN 0.684 nan 8.360 nan 0.000 0.477 161 R N 0.391 120.734 120.500 -0.262 0.000 2.153 161 R HA -0.076 4.264 4.340 0.000 0.000 0.218 161 R C 1.813 177.904 176.300 -0.348 0.000 1.072 161 R CA 1.345 57.261 56.100 -0.307 0.000 0.990 161 R CB 0.156 30.322 30.300 -0.224 0.000 0.889 161 R HN 0.217 nan 8.270 nan 0.000 0.452 162 E N -0.019 119.921 120.200 -0.433 0.000 2.046 162 E HA -0.102 4.248 4.350 0.000 0.000 0.190 162 E C 2.041 178.451 176.600 -0.317 0.000 0.982 162 E CA 0.920 57.061 56.400 -0.431 0.000 0.800 162 E CB -0.164 29.101 29.700 -0.726 0.000 0.756 162 E HN 0.422 nan 8.360 nan 0.000 0.449 163 A N 1.343 123.919 122.820 -0.406 0.000 1.884 163 A HA -0.306 4.014 4.320 0.000 0.000 0.219 163 A C 2.332 179.885 177.584 -0.052 0.000 1.197 163 A CA 2.256 54.317 52.037 0.040 0.000 0.637 163 A CB -0.987 18.131 19.000 0.196 0.000 0.827 163 A HN 0.249 nan 8.150 nan 0.000 0.450 164 S N -0.828 114.584 115.700 -0.480 0.000 2.370 164 S HA -0.215 4.255 4.470 0.000 0.000 0.226 164 S C 1.929 176.260 174.600 -0.448 0.000 1.033 164 S CA 1.831 59.410 58.200 -1.034 0.000 1.011 164 S CB -0.370 61.851 63.200 -1.632 0.000 0.852 164 S HN 0.655 nan 8.310 nan 0.000 0.457 165 E N 0.342 120.361 120.200 -0.301 0.000 2.072 165 E HA -0.052 4.298 4.350 0.000 0.000 0.191 165 E C 2.059 178.631 176.600 -0.047 0.000 0.985 165 E CA 1.365 57.669 56.400 -0.159 0.000 0.801 165 E CB -0.193 29.435 29.700 -0.120 0.000 0.750 165 E HN 0.559 nan 8.360 nan 0.000 0.452 166 I N 0.631 121.217 120.570 0.026 0.000 2.127 166 I HA -0.307 3.863 4.170 0.000 0.000 0.241 166 I C 2.371 178.536 176.117 0.080 0.000 1.075 166 I CA 0.855 62.215 61.300 0.100 0.000 1.334 166 I CB -0.283 37.846 38.000 0.215 0.000 1.040 166 I HN 0.211 nan 8.210 nan 0.000 0.405 167 M N 0.661 120.338 119.600 0.129 0.000 2.108 167 M HA -0.240 4.240 4.480 0.000 0.000 0.261 167 M C 2.317 178.737 176.300 0.200 0.000 1.066 167 M CA 1.798 57.236 55.300 0.231 0.000 1.107 167 M CB -1.279 31.573 32.600 0.420 0.000 1.356 167 M HN 0.174 nan 8.290 nan 0.000 0.406 168 K N 0.425 120.853 120.400 0.046 0.000 2.152 168 K HA -0.139 4.181 4.320 0.000 0.000 0.206 168 K C 2.120 178.698 176.600 -0.038 0.000 1.048 168 K CA 1.930 58.216 56.287 -0.003 0.000 0.933 168 K CB -0.138 32.303 32.500 -0.098 0.000 0.721 168 K HN 0.335 nan 8.250 nan 0.000 0.447 169 S N 0.227 115.874 115.700 -0.088 0.000 2.362 169 S HA -0.051 4.419 4.470 0.000 0.000 0.221 169 S C 2.032 176.438 174.600 -0.325 0.000 1.032 169 S CA 0.853 58.877 58.200 -0.293 0.000 0.973 169 S CB -0.449 62.661 63.200 -0.151 0.000 0.849 169 S HN 0.379 nan 8.310 nan 0.000 0.465 170 I N 2.238 122.730 120.570 -0.130 0.000 2.264 170 I HA -0.099 4.071 4.170 0.000 0.000 0.248 170 I C 2.874 178.925 176.117 -0.110 0.000 1.111 170 I CA 1.265 62.493 61.300 -0.119 0.000 1.382 170 I CB -1.110 36.845 38.000 -0.075 0.000 1.060 170 I HN 0.532 nan 8.210 nan 0.000 0.418 171 G N 0.484 109.286 108.800 0.003 0.000 2.442 171 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 171 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 171 G C 1.511 176.408 174.900 -0.004 0.000 1.141 171 G CA 0.510 45.654 45.100 0.073 0.000 0.763 171 G HN 0.440 nan 8.290 nan 0.000 0.554 172 E N 0.616 120.769 120.200 -0.079 0.000 2.150 172 E HA -0.035 4.315 4.350 0.000 0.000 0.193 172 E C 2.913 179.499 176.600 -0.022 0.000 0.985 172 E CA 0.674 57.032 56.400 -0.071 0.000 0.814 172 E CB -0.150 29.440 29.700 -0.183 0.000 0.752 172 E HN 0.437 nan 8.360 nan 0.000 0.466 173 A N 1.639 124.419 122.820 -0.066 0.000 1.898 173 A HA -0.155 4.165 4.320 0.000 0.000 0.216 173 A C 2.125 179.714 177.584 0.009 0.000 1.181 173 A CA 1.012 53.067 52.037 0.030 0.000 0.620 173 A CB -0.296 18.702 19.000 -0.005 0.000 0.819 173 A HN 0.088 nan 8.150 nan 0.000 0.442 174 I N 0.063 120.561 120.570 -0.120 0.000 2.353 174 I HA -0.207 3.963 4.170 0.000 0.000 0.248 174 I C 2.542 178.490 176.117 -0.281 0.000 1.119 174 I CA 1.645 62.778 61.300 -0.279 0.000 1.417 174 I CB -1.542 36.208 38.000 -0.416 0.000 1.078 174 I HN 0.591 nan 8.210 nan 0.000 0.421 175 Q N 0.113 119.851 119.800 -0.102 0.000 2.124 175 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 175 Q C 2.416 178.468 176.000 0.087 0.000 0.977 175 Q CA 1.730 57.535 55.803 0.004 0.000 0.850 175 Q CB -0.253 28.526 28.738 0.069 0.000 0.901 175 Q HN 0.457 nan 8.270 nan 0.000 0.429 176 Y N 0.913 121.220 120.300 0.011 0.000 2.092 176 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 176 Y C 1.909 177.858 175.900 0.081 0.000 1.126 176 Y CA 1.727 59.857 58.100 0.049 0.000 1.111 176 Y CB -0.561 37.932 38.460 0.055 0.000 0.987 176 Y HN 0.094 nan 8.280 nan 0.000 0.489 177 L N -0.552 120.699 121.223 0.047 0.000 2.010 177 L HA -0.403 3.937 4.340 0.000 0.000 0.219 177 L C 2.512 179.428 176.870 0.076 0.000 1.077 177 L CA 2.294 57.164 54.840 0.051 0.000 0.773 177 L CB -1.075 41.086 42.059 0.171 0.000 0.892 177 L HN 0.446 nan 8.230 nan 0.000 0.436 178 H N -1.000 118.044 119.070 -0.044 0.000 2.389 178 H HA -0.106 4.450 4.556 0.000 0.000 0.299 178 H C 2.518 177.808 175.328 -0.063 0.000 1.081 178 H CA 1.096 57.120 56.048 -0.041 0.000 1.345 178 H CB 0.166 29.918 29.762 -0.016 0.000 1.393 178 H HN 0.445 nan 8.280 nan 0.000 0.520 179 S N 1.348 117.074 115.700 0.043 0.000 2.474 179 S HA -0.081 4.389 4.470 0.000 0.000 0.235 179 S C 1.510 176.051 174.600 -0.099 0.000 0.997 179 S CA 0.760 58.947 58.200 -0.022 0.000 0.949 179 S CB -0.615 62.577 63.200 -0.014 0.000 0.766 179 S HN 0.546 nan 8.310 nan 0.000 0.517 180 I N -2.206 118.260 120.570 -0.175 0.000 3.654 180 I HA 0.506 4.676 4.170 0.000 0.000 0.337 180 I C -0.293 175.779 176.117 -0.074 0.000 1.568 180 I CA -0.760 60.448 61.300 -0.154 0.000 1.115 180 I CB -1.132 36.709 38.000 -0.266 0.000 1.300 180 I HN 0.041 nan 8.210 nan 0.000 0.471 181 N N 1.099 119.772 118.700 -0.044 0.000 2.741 181 N HA -0.145 4.595 4.740 0.000 0.000 0.251 181 N C -0.343 175.153 175.510 -0.023 0.000 1.112 181 N CA 0.695 53.722 53.050 -0.038 0.000 0.750 181 N CB -1.026 37.443 38.487 -0.030 0.000 1.119 181 N HN 0.547 nan 8.380 nan 0.000 0.561 182 I N 0.351 120.930 120.570 0.015 0.000 2.460 182 I HA 0.632 4.802 4.170 0.000 0.000 0.298 182 I C 0.291 176.462 176.117 0.091 0.000 0.989 182 I CA -0.896 60.440 61.300 0.060 0.000 1.173 182 I CB 1.684 39.760 38.000 0.128 0.000 1.338 182 I HN 0.065 nan 8.210 nan 0.000 0.456 183 A N 4.275 127.120 122.820 0.042 0.000 2.343 183 A HA 0.326 4.646 4.320 0.000 0.000 0.316 183 A C 0.350 177.974 177.584 0.067 0.000 1.104 183 A CA -0.504 51.570 52.037 0.062 0.000 0.768 183 A CB 0.746 19.687 19.000 -0.098 0.000 1.213 183 A HN 0.901 nan 8.150 nan 0.000 0.456 184 H N 2.258 121.317 119.070 -0.019 0.000 2.343 184 H HA -0.009 4.547 4.556 0.000 0.000 0.303 184 H C 0.677 175.941 175.328 -0.107 0.000 1.068 184 H CA 1.872 57.821 56.048 -0.165 0.000 1.359 184 H CB 0.085 29.666 29.762 -0.301 0.000 1.402 184 H HN 0.914 nan 8.280 nan 0.000 0.515 185 R N -0.410 120.139 120.500 0.082 0.000 3.977 185 R HA -0.188 4.152 4.340 0.000 0.000 0.428 185 R C -0.455 175.814 176.300 -0.051 0.000 1.079 185 R CA 1.243 57.344 56.100 0.001 0.000 1.269 185 R CB -1.636 28.643 30.300 -0.034 0.000 1.856 185 R HN 0.321 nan 8.270 nan 0.000 0.551 186 D N 0.346 120.812 120.400 0.111 0.000 2.895 186 D HA 0.173 4.813 4.640 0.000 0.000 0.350 186 D C -0.743 175.644 176.300 0.145 0.000 1.389 186 D CA -0.121 53.892 54.000 0.021 0.000 0.812 186 D CB 0.789 41.552 40.800 -0.061 0.000 1.164 186 D HN -0.029 nan 8.370 nan 0.000 0.455 187 V N 3.025 122.969 119.914 0.050 0.000 2.326 187 V HA 0.170 4.291 4.120 0.000 0.000 0.249 187 V C 0.535 176.584 176.094 -0.075 0.000 1.114 187 V CA 0.146 62.362 62.300 -0.140 0.000 1.028 187 V CB -0.431 31.270 31.823 -0.202 0.000 1.170 187 V HN 0.182 nan 8.190 nan 0.000 0.494 188 K N 4.409 124.768 120.400 -0.069 0.000 2.352 188 K HA 0.678 4.998 4.320 0.000 0.000 0.240 188 K C -2.578 173.960 176.600 -0.103 0.000 1.017 188 K CA -2.087 54.172 56.287 -0.047 0.000 0.851 188 K CB 1.765 34.256 32.500 -0.015 0.000 1.261 188 K HN -0.040 nan 8.250 nan 0.000 0.451 189 P HA -0.184 nan 4.420 nan 0.000 0.221 189 P C 0.420 177.592 177.300 -0.213 0.000 1.150 189 P CA 1.070 63.991 63.100 -0.298 0.000 0.800 189 P CB 0.090 31.529 31.700 -0.434 0.000 0.787 190 E N -1.162 118.980 120.200 -0.097 0.000 2.516 190 E HA -0.059 4.291 4.350 0.000 0.000 0.199 190 E C 0.363 176.938 176.600 -0.042 0.000 1.069 190 E CA 0.689 57.058 56.400 -0.051 0.000 0.876 190 E CB -0.800 28.899 29.700 -0.002 0.000 0.843 190 E HN 0.275 nan 8.360 nan 0.000 0.530 191 N N 0.584 119.245 118.700 -0.066 0.000 2.234 191 N HA 0.221 4.962 4.740 0.000 0.000 0.227 191 N C -0.605 174.842 175.510 -0.106 0.000 1.151 191 N CA 0.013 53.034 53.050 -0.048 0.000 0.865 191 N CB 0.805 39.287 38.487 -0.008 0.000 1.066 191 N HN 0.139 nan 8.380 nan 0.000 0.515 192 L N 1.597 122.726 121.223 -0.156 0.000 2.324 192 L HA 0.484 4.824 4.340 0.000 0.000 0.274 192 L C -0.664 176.082 176.870 -0.206 0.000 1.012 192 L CA -0.268 54.451 54.840 -0.203 0.000 0.859 192 L CB 1.183 43.079 42.059 -0.272 0.000 1.224 192 L HN -0.222 nan 8.230 nan 0.000 0.429 193 L N 2.073 123.199 121.223 -0.162 0.000 2.342 193 L HA 0.518 4.858 4.340 0.000 0.000 0.271 193 L C -0.787 175.985 176.870 -0.164 0.000 1.008 193 L CA -0.965 53.806 54.840 -0.114 0.000 0.818 193 L CB 1.954 43.999 42.059 -0.023 0.000 1.296 193 L HN 0.296 nan 8.230 nan 0.000 0.427 194 Y N 0.293 120.590 120.300 -0.004 0.000 2.309 194 Y HA 0.053 4.603 4.550 0.000 0.000 0.327 194 Y C 1.806 177.704 175.900 -0.003 0.000 1.172 194 Y CA -0.027 58.074 58.100 0.001 0.000 1.280 194 Y CB 1.495 39.958 38.460 0.004 0.000 1.234 194 Y HN 0.736 nan 8.280 nan 0.000 0.512 195 T N -1.494 113.167 114.554 0.178 0.000 2.652 195 T HA -0.091 4.259 4.350 0.000 0.000 0.267 195 T C 0.565 175.306 174.700 0.068 0.000 1.039 195 T CA 1.343 63.494 62.100 0.084 0.000 1.153 195 T CB -0.399 68.501 68.868 0.053 0.000 0.863 195 T HN 0.551 nan 8.240 nan 0.000 0.428 196 S N -0.507 115.239 115.700 0.077 0.000 2.618 196 S HA 0.483 4.953 4.470 0.000 0.000 0.277 196 S C 0.178 174.781 174.600 0.005 0.000 1.138 196 S CA -1.203 57.016 58.200 0.032 0.000 0.844 196 S CB 2.084 65.288 63.200 0.007 0.000 1.127 196 S HN 0.190 nan 8.310 nan 0.000 0.474 197 K N 0.183 120.576 120.400 -0.012 0.000 2.442 197 K HA 0.021 4.341 4.320 0.000 0.000 0.198 197 K C 0.466 177.024 176.600 -0.069 0.000 1.042 197 K CA 0.401 56.662 56.287 -0.044 0.000 0.958 197 K CB -0.231 32.255 32.500 -0.023 0.000 0.766 197 K HN 0.450 nan 8.250 nan 0.000 0.474 198 R N 1.139 121.608 120.500 -0.051 0.000 2.756 198 R HA -0.050 4.290 4.340 0.000 0.000 0.264 198 R C -1.612 174.636 176.300 -0.087 0.000 1.026 198 R CA -0.929 55.139 56.100 -0.052 0.000 1.121 198 R CB -0.022 30.259 30.300 -0.031 0.000 0.999 198 R HN -0.123 nan 8.270 nan 0.000 0.449 199 P HA -0.118 nan 4.420 nan 0.000 0.220 199 P C -0.217 177.035 177.300 -0.080 0.000 1.148 199 P CA 1.313 64.361 63.100 -0.087 0.000 0.803 199 P CB 0.222 31.890 31.700 -0.053 0.000 0.782 200 N N -0.449 118.223 118.700 -0.045 0.000 2.320 200 N HA 0.238 4.978 4.740 0.000 0.000 0.237 200 N C 0.015 175.535 175.510 0.016 0.000 1.129 200 N CA -0.298 52.745 53.050 -0.012 0.000 0.854 200 N CB 0.289 38.773 38.487 -0.005 0.000 1.083 200 N HN 0.065 nan 8.380 nan 0.000 0.504 201 A N 1.493 124.313 122.820 0.000 0.000 2.511 201 A HA 0.185 4.505 4.320 0.000 0.000 0.242 201 A C 0.451 178.186 177.584 0.251 0.000 1.069 201 A CA -0.197 51.901 52.037 0.101 0.000 0.763 201 A CB -0.061 18.995 19.000 0.094 0.000 1.001 201 A HN 0.437 nan 8.150 nan 0.000 0.498 202 I N 1.531 122.207 120.570 0.177 0.000 2.532 202 I HA 0.600 4.770 4.170 0.000 0.000 0.292 202 I C -0.408 175.774 176.117 0.108 0.000 1.014 202 I CA -0.603 60.776 61.300 0.132 0.000 1.340 202 I CB 1.115 39.092 38.000 -0.039 0.000 1.422 202 I HN 0.541 nan 8.210 nan 0.000 0.528 203 L N 6.669 127.904 121.223 0.020 0.000 2.289 203 L HA 0.589 4.929 4.340 0.000 0.000 0.285 203 L C -0.802 176.039 176.870 -0.048 0.000 1.049 203 L CA 0.120 54.815 54.840 -0.242 0.000 0.804 203 L CB 0.566 42.389 42.059 -0.393 0.000 1.195 203 L HN 0.711 nan 8.230 nan 0.000 0.428 204 K N 4.962 125.300 120.400 -0.103 0.000 2.427 204 K HA 0.442 4.762 4.320 0.000 0.000 0.252 204 K C -1.493 175.089 176.600 -0.030 0.000 0.931 204 K CA -1.036 55.244 56.287 -0.012 0.000 0.793 204 K CB 2.350 34.851 32.500 0.002 0.000 1.211 204 K HN 0.456 nan 8.250 nan 0.000 0.426 205 L N 2.558 123.781 121.223 0.000 0.000 2.367 205 L HA 0.284 4.624 4.340 0.000 0.000 0.275 205 L C -0.101 176.818 176.870 0.081 0.000 1.129 205 L CA 0.796 55.602 54.840 -0.057 0.000 0.839 205 L CB 0.873 42.837 42.059 -0.158 0.000 1.133 205 L HN 0.848 nan 8.230 nan 0.000 0.453 206 T N 0.377 114.970 114.554 0.065 0.000 2.888 206 T HA 0.527 4.877 4.350 0.000 0.000 0.288 206 T C -1.029 173.817 174.700 0.244 0.000 1.063 206 T CA -0.746 61.470 62.100 0.192 0.000 1.010 206 T CB 1.281 70.227 68.868 0.130 0.000 1.214 206 T HN 0.675 nan 8.240 nan 0.000 0.533 207 D N 0.147 120.719 120.400 0.287 0.000 4.693 207 D HA -0.136 4.504 4.640 0.000 0.000 0.242 207 D C -1.131 175.229 176.300 0.100 0.000 1.084 207 D CA 0.322 54.457 54.000 0.225 0.000 1.227 207 D CB -0.749 40.149 40.800 0.163 0.000 0.779 207 D HN 0.539 nan 8.370 nan 0.000 0.380 208 F N 0.238 120.115 119.950 -0.122 0.000 2.684 208 F HA 0.277 4.804 4.527 0.000 0.000 0.298 208 F C 2.168 177.879 175.800 -0.149 0.000 1.120 208 F CA -0.027 57.841 58.000 -0.219 0.000 1.332 208 F CB 0.787 39.683 39.000 -0.174 0.000 0.986 208 F HN 0.401 nan 8.300 nan 0.000 0.524 209 G N -1.046 107.745 108.800 -0.015 0.000 2.776 209 G HA2 -0.149 3.811 3.960 0.000 0.000 0.209 209 G HA3 -0.149 3.811 3.960 0.000 0.000 0.209 209 G C 0.918 175.540 174.900 -0.464 0.000 1.145 209 G CA 0.619 45.594 45.100 -0.208 0.000 0.791 209 G HN 0.378 nan 8.290 nan 0.000 0.530 210 F N -0.016 119.849 119.950 -0.141 0.000 2.798 210 F HA 0.495 5.022 4.527 0.000 0.000 0.328 210 F C 1.473 177.186 175.800 -0.146 0.000 1.098 210 F CA -0.894 57.029 58.000 -0.128 0.000 1.172 210 F CB 0.440 39.357 39.000 -0.137 0.000 1.072 210 F HN 0.118 nan 8.300 nan 0.000 0.555 211 A N 1.672 124.470 122.820 -0.038 0.000 2.498 211 A HA 0.419 4.739 4.320 0.000 0.000 0.239 211 A C 0.187 177.787 177.584 0.026 0.000 1.068 211 A CA 0.213 52.231 52.037 -0.031 0.000 0.766 211 A CB 0.186 19.212 19.000 0.043 0.000 1.003 211 A HN 0.263 nan 8.150 nan 0.000 0.497 212 K N 1.796 122.203 120.400 0.012 0.000 2.426 212 K HA 0.311 4.631 4.320 0.000 0.000 0.251 212 K C -0.870 175.729 176.600 -0.001 0.000 0.941 212 K CA -0.640 55.650 56.287 0.004 0.000 0.808 212 K CB 2.333 34.819 32.500 -0.023 0.000 1.265 212 K HN 0.819 nan 8.250 nan 0.000 0.432 213 E N 1.173 121.377 120.200 0.008 0.000 2.360 213 E HA -0.011 4.339 4.350 0.000 0.000 0.269 213 E C 0.588 177.171 176.600 -0.029 0.000 1.022 213 E CA 0.204 56.603 56.400 -0.001 0.000 0.887 213 E CB 0.711 30.418 29.700 0.011 0.000 0.990 213 E HN 0.616 nan 8.360 nan 0.000 0.426 214 T N -0.951 113.573 114.554 -0.049 0.000 3.122 214 T HA 0.022 4.372 4.350 0.000 0.000 0.250 214 T C 0.882 175.555 174.700 -0.045 0.000 1.067 214 T CA -0.134 61.918 62.100 -0.080 0.000 0.966 214 T CB 0.428 69.216 68.868 -0.132 0.000 1.002 214 T HN 0.311 nan 8.240 nan 0.000 0.542 215 T N 0.803 115.343 114.554 -0.023 0.000 2.861 215 T HA 0.520 4.870 4.350 0.000 0.000 0.265 215 T C 0.464 175.165 174.700 0.002 0.000 1.104 215 T CA -0.331 61.763 62.100 -0.010 0.000 0.987 215 T CB 0.800 69.663 68.868 -0.008 0.000 2.051 215 T HN 0.323 nan 8.240 nan 0.000 0.570 230 V N 3.076 122.762 119.914 -0.379 0.000 2.567 230 V HA 0.776 4.896 4.120 0.000 0.000 0.289 230 V C 0.718 176.711 176.094 -0.169 0.000 1.049 230 V CA -0.163 61.899 62.300 -0.396 0.000 0.969 230 V CB 1.249 32.893 31.823 -0.298 0.000 0.995 230 V HN 0.441 nan 8.190 nan 0.000 0.471 231 A N 5.749 128.482 122.820 -0.145 0.000 2.316 231 A HA 0.649 4.969 4.320 0.000 0.000 0.284 231 A C -1.556 175.995 177.584 -0.055 0.000 1.115 231 A CA -1.433 50.559 52.037 -0.075 0.000 0.812 231 A CB 0.501 19.464 19.000 -0.062 0.000 1.064 231 A HN 0.695 nan 8.150 nan 0.000 0.489 232 P HA -0.148 nan 4.420 nan 0.000 0.218 232 P C 0.747 178.034 177.300 -0.021 0.000 1.148 232 P CA 1.501 64.590 63.100 -0.019 0.000 0.822 232 P CB 0.187 31.883 31.700 -0.006 0.000 0.784 233 E N -0.621 119.566 120.200 -0.021 0.000 2.085 233 E HA -0.127 4.223 4.350 0.000 0.000 0.194 233 E C 1.954 178.541 176.600 -0.022 0.000 0.994 233 E CA 1.086 57.476 56.400 -0.017 0.000 0.801 233 E CB -1.203 28.487 29.700 -0.016 0.000 0.743 233 E HN 0.048 nan 8.360 nan 0.000 0.453 234 V N 1.216 121.109 119.914 -0.035 0.000 2.626 234 V HA -0.120 4.000 4.120 0.000 0.000 0.252 234 V C 1.414 177.488 176.094 -0.032 0.000 1.067 234 V CA 0.687 62.964 62.300 -0.039 0.000 1.081 234 V CB -0.525 31.261 31.823 -0.062 0.000 0.686 234 V HN 0.171 nan 8.190 nan 0.000 0.468 241 D N 2.488 122.411 120.400 -0.795 0.000 2.117 241 D HA -0.085 4.555 4.640 0.000 0.000 0.198 241 D C 1.390 177.524 176.300 -0.276 0.000 0.982 241 D CA 1.678 55.324 54.000 -0.590 0.000 0.828 241 D CB 0.080 40.509 40.800 -0.618 0.000 0.967 241 D HN 0.488 nan 8.370 nan 0.000 0.464 242 K N 0.773 120.984 120.400 -0.316 0.000 2.089 242 K HA -0.152 4.168 4.320 0.000 0.000 0.210 242 K C 2.191 178.770 176.600 -0.035 0.000 1.048 242 K CA 1.626 57.699 56.287 -0.356 0.000 0.926 242 K CB -0.203 31.917 32.500 -0.633 0.000 0.714 242 K HN 0.086 nan 8.250 nan 0.000 0.448 243 S N 0.657 116.334 115.700 -0.039 0.000 2.469 243 S HA -0.162 4.309 4.470 0.000 0.000 0.238 243 S C 2.335 176.982 174.600 0.078 0.000 0.998 243 S CA 1.209 59.436 58.200 0.045 0.000 0.957 243 S CB -0.890 62.338 63.200 0.045 0.000 0.764 243 S HN 0.548 nan 8.310 nan 0.000 0.514 244 C N 0.013 119.335 119.300 0.037 0.000 2.504 244 C HA 0.226 4.686 4.460 0.000 0.000 0.279 244 C C 2.135 177.195 174.990 0.117 0.000 1.358 244 C CA 0.294 59.351 59.018 0.064 0.000 1.747 244 C CB -1.069 26.662 27.740 -0.015 0.000 2.037 244 C HN 0.355 nan 8.230 nan 0.000 0.503 245 D N 1.813 122.272 120.400 0.099 0.000 2.158 245 D HA -0.119 4.522 4.640 0.000 0.000 0.197 245 D C 2.259 178.577 176.300 0.030 0.000 0.995 245 D CA 1.514 55.561 54.000 0.077 0.000 0.846 245 D CB -0.279 40.606 40.800 0.142 0.000 0.941 245 D HN 0.435 nan 8.370 nan 0.000 0.456 246 M N -0.883 118.757 119.600 0.067 0.000 2.200 246 M HA -0.089 4.391 4.480 0.000 0.000 0.265 246 M C 2.177 178.505 176.300 0.046 0.000 1.066 246 M CA 0.596 55.893 55.300 -0.005 0.000 1.127 246 M CB -1.167 31.454 32.600 0.035 0.000 1.379 246 M HN 0.314 nan 8.290 nan 0.000 0.420 247 W N 1.724 122.998 121.300 -0.044 0.000 2.321 247 W HA -0.213 4.447 4.660 0.000 0.000 0.306 247 W C 1.889 178.386 176.519 -0.036 0.000 1.217 247 W CA 1.930 59.255 57.345 -0.032 0.000 1.257 247 W CB -0.336 29.108 29.460 -0.028 0.000 1.145 247 W HN 0.223 nan 8.180 nan 0.000 0.509 248 S N 1.244 117.008 115.700 0.106 0.000 2.356 248 S HA -0.211 4.259 4.470 0.000 0.000 0.223 248 S C 1.694 176.234 174.600 -0.100 0.000 1.032 248 S CA 1.412 59.609 58.200 -0.006 0.000 1.005 248 S CB -0.839 62.373 63.200 0.019 0.000 0.867 248 S HN 0.124 nan 8.310 nan 0.000 0.449 249 L N 1.635 122.779 121.223 -0.132 0.000 2.187 249 L HA -0.035 4.305 4.340 0.000 0.000 0.213 249 L C 2.292 179.085 176.870 -0.128 0.000 1.100 249 L CA 1.537 56.266 54.840 -0.185 0.000 0.765 249 L CB -1.201 40.621 42.059 -0.394 0.000 0.904 249 L HN 0.400 nan 8.230 nan 0.000 0.437 250 G N -2.324 106.372 108.800 -0.173 0.000 2.426 250 G HA2 -0.076 3.884 3.960 0.000 0.000 0.214 250 G HA3 -0.076 3.884 3.960 0.000 0.000 0.214 250 G C 1.563 176.341 174.900 -0.204 0.000 1.156 250 G CA 0.635 45.627 45.100 -0.180 0.000 0.802 250 G HN 0.230 nan 8.290 nan 0.000 0.534 251 V N 1.187 120.909 119.914 -0.320 0.000 2.427 251 V HA -0.102 4.018 4.120 0.000 0.000 0.248 251 V C 2.727 178.833 176.094 0.021 0.000 1.051 251 V CA 1.292 63.448 62.300 -0.239 0.000 1.048 251 V CB -0.290 31.383 31.823 -0.250 0.000 0.666 251 V HN 0.370 nan 8.190 nan 0.000 0.456 252 I N -1.131 119.477 120.570 0.062 0.000 2.193 252 I HA -0.267 3.903 4.170 0.000 0.000 0.240 252 I C 2.548 178.813 176.117 0.247 0.000 1.084 252 I CA 1.589 63.015 61.300 0.210 0.000 1.365 252 I CB -0.369 37.712 38.000 0.136 0.000 1.064 252 I HN 0.247 nan 8.210 nan 0.000 0.410 253 M N -0.214 119.500 119.600 0.190 0.000 2.108 253 M HA -0.315 4.165 4.480 0.000 0.000 0.257 253 M C 2.511 178.950 176.300 0.231 0.000 1.071 253 M CA 2.221 57.659 55.300 0.229 0.000 1.093 253 M CB -0.413 32.305 32.600 0.196 0.000 1.345 253 M HN 0.279 nan 8.290 nan 0.000 0.403 254 Y N 0.681 121.041 120.300 0.100 0.000 2.133 254 Y HA -0.203 4.347 4.550 0.000 0.000 0.287 254 Y C 1.940 177.898 175.900 0.096 0.000 1.134 254 Y CA 1.911 60.117 58.100 0.177 0.000 1.133 254 Y CB -0.361 38.105 38.460 0.010 0.000 0.987 254 Y HN 0.147 nan 8.280 nan 0.000 0.502 255 I N -0.058 120.642 120.570 0.217 0.000 2.163 255 I HA -0.372 3.798 4.170 0.000 0.000 0.243 255 I C 2.347 178.326 176.117 -0.229 0.000 1.085 255 I CA 1.483 62.740 61.300 -0.072 0.000 1.347 255 I CB -0.619 37.267 38.000 -0.191 0.000 1.044 255 I HN 0.252 nan 8.210 nan 0.000 0.408 256 L N 0.150 121.347 121.223 -0.044 0.000 2.263 256 L HA -0.233 4.107 4.340 0.000 0.000 0.216 256 L C 2.274 179.163 176.870 0.032 0.000 1.111 256 L CA 1.284 56.159 54.840 0.057 0.000 0.773 256 L CB -0.346 41.902 42.059 0.315 0.000 0.906 256 L HN 0.368 nan 8.230 nan 0.000 0.439 257 L N -1.605 119.515 121.223 -0.170 0.000 2.463 257 L HA -0.039 4.301 4.340 0.000 0.000 0.219 257 L C 2.153 178.588 176.870 -0.725 0.000 1.088 257 L CA 0.312 54.904 54.840 -0.413 0.000 0.849 257 L CB 0.135 41.813 42.059 -0.636 0.000 1.012 257 L HN 0.500 nan 8.230 nan 0.000 0.468 258 C N -4.013 114.840 119.300 -0.745 0.000 3.637 258 C HA 0.607 5.067 4.460 0.000 0.000 0.439 258 C C 1.563 176.268 174.990 -0.474 0.000 1.443 258 C CA 0.134 58.688 59.018 -0.772 0.000 2.037 258 C CB 0.435 27.485 27.740 -1.150 0.000 2.957 258 C HN 0.557 nan 8.230 nan 0.000 0.669 259 G N 0.711 109.251 108.800 -0.432 0.000 2.141 259 G HA2 -0.107 3.853 3.960 0.000 0.000 0.231 259 G HA3 -0.107 3.853 3.960 0.000 0.000 0.231 259 G C -0.336 174.490 174.900 -0.124 0.000 0.984 259 G CA 0.747 45.673 45.100 -0.291 0.000 0.660 259 G HN 1.459 nan 8.290 nan 0.000 0.525 260 Y N -2.401 117.876 120.300 -0.038 0.000 2.644 260 Y HA 0.854 5.404 4.550 0.000 0.000 0.338 260 Y C -3.050 172.974 175.900 0.208 0.000 1.119 260 Y CA -3.350 54.769 58.100 0.032 0.000 1.060 260 Y CB 0.486 38.942 38.460 -0.006 0.000 1.294 260 Y HN 0.045 nan 8.280 nan 0.000 0.472 261 P HA 0.305 nan 4.420 nan 0.000 0.286 261 P C -2.249 175.140 177.300 0.148 0.000 1.261 261 P CA -1.932 61.322 63.100 0.256 0.000 0.821 261 P CB 1.395 33.233 31.700 0.230 0.000 1.013 262 P HA -0.065 nan 4.420 nan 0.000 0.218 262 P C -0.310 176.479 177.300 -0.852 0.000 1.149 262 P CA 1.387 63.742 63.100 -1.241 0.000 0.817 262 P CB 0.090 30.540 31.700 -2.083 0.000 0.785 263 F N 0.011 119.857 119.950 -0.173 0.000 2.477 263 F HA 0.434 4.961 4.527 0.000 0.000 0.335 263 F C 0.292 176.076 175.800 -0.027 0.000 1.130 263 F CA -1.236 56.650 58.000 -0.191 0.000 0.948 263 F CB 1.317 40.253 39.000 -0.107 0.000 1.154 263 F HN -0.112 nan 8.300 nan 0.000 0.439 264 Y N -0.425 119.975 120.300 0.168 0.000 2.677 264 Y HA 0.737 5.287 4.550 0.000 0.000 0.334 264 Y C -0.480 175.471 175.900 0.084 0.000 1.154 264 Y CA -1.657 56.510 58.100 0.112 0.000 1.070 264 Y CB 1.031 39.540 38.460 0.082 0.000 1.294 264 Y HN 0.420 nan 8.280 nan 0.000 0.475 265 S N 0.624 116.512 115.700 0.314 0.000 2.646 265 S HA 0.431 4.902 4.470 0.000 0.000 0.276 265 S C -0.474 174.247 174.600 0.201 0.000 1.222 265 S CA -0.847 57.464 58.200 0.185 0.000 1.014 265 S CB 0.023 63.297 63.200 0.123 0.000 0.991 265 S HN 0.810 nan 8.310 nan 0.000 0.533 273 P HA 0.074 nan 4.420 nan 0.000 0.222 273 P C 1.476 178.761 177.300 -0.026 0.000 1.147 273 P CA 1.695 64.782 63.100 -0.020 0.000 0.790 273 P CB -0.566 31.124 31.700 -0.017 0.000 0.780 274 G N -0.022 108.768 108.800 -0.016 0.000 2.408 274 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 274 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 274 G C 1.568 176.448 174.900 -0.032 0.000 1.156 274 G CA 0.539 45.627 45.100 -0.021 0.000 0.793 274 G HN 0.224 nan 8.290 nan 0.000 0.535 275 M N 0.052 119.638 119.600 -0.024 0.000 2.229 275 M HA 0.084 4.564 4.480 0.000 0.000 0.264 275 M C 2.445 178.700 176.300 -0.074 0.000 1.063 275 M CA 1.274 56.556 55.300 -0.029 0.000 1.114 275 M CB -0.061 32.547 32.600 0.013 0.000 1.387 275 M HN 0.090 nan 8.290 nan 0.000 0.420 276 K N -0.719 119.639 120.400 -0.070 0.000 2.057 276 K HA -0.107 4.213 4.320 0.000 0.000 0.207 276 K C 1.775 178.301 176.600 -0.122 0.000 1.049 276 K CA 1.917 58.143 56.287 -0.103 0.000 0.931 276 K CB -0.265 32.189 32.500 -0.075 0.000 0.714 276 K HN 0.396 nan 8.250 nan 0.000 0.440 277 T N 0.814 115.317 114.554 -0.086 0.000 2.614 277 T HA -0.145 4.205 4.350 0.000 0.000 0.263 277 T C 1.832 176.477 174.700 -0.093 0.000 1.055 277 T CA 1.188 63.241 62.100 -0.079 0.000 1.162 277 T CB -0.229 68.609 68.868 -0.050 0.000 0.863 277 T HN 0.218 nan 8.240 nan 0.000 0.414 278 R N 0.235 120.692 120.500 -0.072 0.000 2.133 278 R HA -0.076 4.264 4.340 0.000 0.000 0.247 278 R C 2.424 178.616 176.300 -0.180 0.000 1.151 278 R CA 1.302 57.385 56.100 -0.029 0.000 0.971 278 R CB -0.549 29.779 30.300 0.047 0.000 0.866 278 R HN 0.452 nan 8.270 nan 0.000 0.447 279 I N -0.132 120.170 120.570 -0.445 0.000 2.133 279 I HA -0.275 3.895 4.170 0.000 0.000 0.238 279 I C 2.454 178.310 176.117 -0.435 0.000 1.074 279 I CA 1.298 62.098 61.300 -0.833 0.000 1.342 279 I CB -0.325 37.291 38.000 -0.640 0.000 1.053 279 I HN 0.155 nan 8.210 nan 0.000 0.404 280 R N 0.116 120.445 120.500 -0.285 0.000 2.091 280 R HA -0.165 4.175 4.340 0.000 0.000 0.238 280 R C 2.223 178.453 176.300 -0.116 0.000 1.136 280 R CA 1.354 57.334 56.100 -0.199 0.000 0.959 280 R CB -0.196 30.013 30.300 -0.152 0.000 0.856 280 R HN 0.302 nan 8.270 nan 0.000 0.437 281 M N -1.093 118.458 119.600 -0.081 0.000 2.319 281 M HA 0.057 4.537 4.480 0.000 0.000 0.265 281 M C 1.231 177.564 176.300 0.055 0.000 1.068 281 M CA 1.151 56.442 55.300 -0.015 0.000 1.118 281 M CB -0.604 31.992 32.600 -0.006 0.000 1.395 281 M HN 0.446 nan 8.290 nan 0.000 0.435 282 G N 1.803 110.661 108.800 0.096 0.000 2.198 282 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 282 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 282 G C -0.181 174.978 174.900 0.431 0.000 1.042 282 G CA -0.024 45.282 45.100 0.343 0.000 0.791 282 G HN 0.549 nan 8.290 nan 0.000 0.502 283 Q N -0.388 119.619 119.800 0.346 0.000 2.344 283 Q HA 0.572 4.912 4.340 0.000 0.000 0.253 283 Q C 0.068 176.230 176.000 0.271 0.000 1.050 283 Q CA -0.302 55.620 55.803 0.198 0.000 0.912 283 Q CB 0.425 29.211 28.738 0.081 0.000 1.258 283 Q HN 0.816 nan 8.270 nan 0.000 0.443 284 Y N -0.462 119.746 120.300 -0.153 0.000 2.705 284 Y HA 0.649 5.199 4.550 0.000 0.000 0.332 284 Y C -0.962 174.670 175.900 -0.447 0.000 1.221 284 Y CA -1.441 56.396 58.100 -0.437 0.000 1.059 284 Y CB 1.298 39.203 38.460 -0.924 0.000 1.298 284 Y HN 0.559 nan 8.280 nan 0.000 0.459 285 E N 0.274 120.146 120.200 -0.548 0.000 2.460 285 E HA 0.542 4.892 4.350 0.000 0.000 0.277 285 E C -2.103 174.034 176.600 -0.773 0.000 1.010 285 E CA -1.097 54.906 56.400 -0.661 0.000 0.838 285 E CB 2.213 31.743 29.700 -0.283 0.000 1.448 285 E HN 0.520 nan 8.360 nan 0.000 0.462 286 F N 0.705 120.457 119.950 -0.331 0.000 2.371 286 F HA 0.359 4.886 4.527 0.000 0.000 0.343 286 F C -2.224 173.507 175.800 -0.115 0.000 1.150 286 F CA -2.053 55.569 58.000 -0.631 0.000 1.220 286 F CB 1.164 39.748 39.000 -0.692 0.000 1.475 286 F HN 0.092 nan 8.300 nan 0.000 0.521 287 P HA 0.001 nan 4.420 nan 0.000 0.268 287 P C -0.331 177.169 177.300 0.334 0.000 1.204 287 P CA 0.000 63.274 63.100 0.290 0.000 0.768 287 P CB 0.524 32.412 31.700 0.313 0.000 0.842 288 N N 4.330 123.146 118.700 0.193 0.000 2.508 288 N HA 0.071 4.811 4.740 0.000 0.000 0.264 288 N C -1.052 174.509 175.510 0.085 0.000 1.216 288 N CA -1.227 51.897 53.050 0.122 0.000 0.943 288 N CB -0.218 38.321 38.487 0.087 0.000 1.113 288 N HN 0.363 nan 8.380 nan 0.000 0.447 289 P HA -0.092 nan 4.420 nan 0.000 0.217 289 P C 0.935 178.130 177.300 -0.175 0.000 1.154 289 P CA 1.027 64.114 63.100 -0.023 0.000 0.841 289 P CB 0.266 31.983 31.700 0.029 0.000 0.788 290 E N -0.274 119.697 120.200 -0.381 0.000 2.187 290 E HA -0.213 4.137 4.350 0.000 0.000 0.199 290 E C 1.482 177.773 176.600 -0.514 0.000 1.004 290 E CA 1.250 57.206 56.400 -0.741 0.000 0.813 290 E CB -1.257 28.111 29.700 -0.553 0.000 0.736 290 E HN 0.415 nan 8.360 nan 0.000 0.468 291 W N 1.831 123.057 121.300 -0.124 0.000 3.197 291 W HA 0.101 4.761 4.660 0.000 0.000 0.274 291 W C 2.577 179.061 176.519 -0.058 0.000 1.297 291 W CA 0.728 58.029 57.345 -0.073 0.000 1.662 291 W CB 0.177 29.658 29.460 0.036 0.000 1.106 291 W HN 0.156 nan 8.180 nan 0.000 0.663 292 S N -0.079 115.684 115.700 0.104 0.000 2.469 292 S HA -0.207 4.263 4.470 0.000 0.000 0.238 292 S C 1.531 176.162 174.600 0.052 0.000 0.998 292 S CA 1.689 59.940 58.200 0.085 0.000 0.957 292 S CB -0.041 63.196 63.200 0.062 0.000 0.764 292 S HN 0.201 nan 8.310 nan 0.000 0.514 293 E N 0.179 120.392 120.200 0.022 0.000 2.476 293 E HA 0.323 4.673 4.350 0.000 0.000 0.199 293 E C -0.400 176.200 176.600 0.000 0.000 1.021 293 E CA -0.137 56.270 56.400 0.012 0.000 0.907 293 E CB 0.780 30.487 29.700 0.011 0.000 0.974 293 E HN 0.381 nan 8.360 nan 0.000 0.489 294 V N 2.072 121.988 119.914 0.003 0.000 2.546 294 V HA 0.204 4.324 4.120 0.000 0.000 0.284 294 V C 0.349 176.438 176.094 -0.008 0.000 1.050 294 V CA -0.403 61.895 62.300 -0.003 0.000 0.981 294 V CB 1.368 33.216 31.823 0.042 0.000 0.990 294 V HN 0.285 nan 8.190 nan 0.000 0.474 295 S N 2.829 118.507 115.700 -0.036 0.000 2.593 295 S HA 0.163 4.633 4.470 0.000 0.000 0.269 295 S C 0.932 175.466 174.600 -0.111 0.000 1.334 295 S CA -0.316 57.854 58.200 -0.051 0.000 1.015 295 S CB 1.138 64.322 63.200 -0.026 0.000 0.912 295 S HN 0.743 nan 8.310 nan 0.000 0.541 296 E N 1.066 121.211 120.200 -0.093 0.000 2.153 296 E HA -0.201 4.149 4.350 0.000 0.000 0.194 296 E C 1.972 178.498 176.600 -0.124 0.000 0.988 296 E CA 1.847 58.174 56.400 -0.122 0.000 0.811 296 E CB -0.345 29.313 29.700 -0.071 0.000 0.746 296 E HN 0.926 nan 8.360 nan 0.000 0.466 297 E N -0.761 119.391 120.200 -0.080 0.000 2.150 297 E HA -0.127 4.223 4.350 0.000 0.000 0.193 297 E C 1.870 178.394 176.600 -0.128 0.000 0.985 297 E CA 1.325 57.703 56.400 -0.038 0.000 0.814 297 E CB -0.179 29.540 29.700 0.032 0.000 0.752 297 E HN 0.139 nan 8.360 nan 0.000 0.466 298 V N 1.017 120.768 119.914 -0.270 0.000 2.453 298 V HA -0.167 3.953 4.120 0.000 0.000 0.247 298 V C 2.237 178.090 176.094 -0.402 0.000 1.048 298 V CA 1.964 63.955 62.300 -0.514 0.000 1.049 298 V CB -0.361 31.091 31.823 -0.619 0.000 0.672 298 V HN 0.240 nan 8.190 nan 0.000 0.457 299 K N -0.828 119.331 120.400 -0.403 0.000 2.097 299 K HA -0.180 4.140 4.320 0.000 0.000 0.206 299 K C 2.081 178.503 176.600 -0.297 0.000 1.049 299 K CA 1.614 57.512 56.287 -0.648 0.000 0.933 299 K CB -0.228 31.698 32.500 -0.958 0.000 0.717 299 K HN 0.253 nan 8.250 nan 0.000 0.442 300 M N 0.748 120.244 119.600 -0.172 0.000 2.254 300 M HA -0.057 4.423 4.480 0.000 0.000 0.265 300 M C 1.774 178.077 176.300 0.004 0.000 1.066 300 M CA 1.079 56.356 55.300 -0.037 0.000 1.123 300 M CB -0.130 32.465 32.600 -0.008 0.000 1.388 300 M HN 0.108 nan 8.290 nan 0.000 0.425 301 L N -0.117 121.067 121.223 -0.064 0.000 2.056 301 L HA -0.070 4.270 4.340 0.000 0.000 0.207 301 L C 2.026 178.882 176.870 -0.023 0.000 1.078 301 L CA 1.847 56.639 54.840 -0.081 0.000 0.749 301 L CB -0.741 41.083 42.059 -0.392 0.000 0.901 301 L HN 0.369 nan 8.230 nan 0.000 0.433 302 I N -0.645 119.903 120.570 -0.037 0.000 2.286 302 I HA -0.297 3.873 4.170 0.000 0.000 0.248 302 I C 2.618 178.802 176.117 0.113 0.000 1.115 302 I CA 1.154 62.490 61.300 0.061 0.000 1.392 302 I CB -0.313 37.796 38.000 0.183 0.000 1.065 302 I HN 0.280 nan 8.210 nan 0.000 0.418 303 R N 0.629 121.238 120.500 0.182 0.000 2.092 303 R HA -0.130 4.210 4.340 0.000 0.000 0.231 303 R C 1.990 178.385 176.300 0.159 0.000 1.119 303 R CA 1.699 57.939 56.100 0.234 0.000 0.970 303 R CB -0.477 29.965 30.300 0.236 0.000 0.864 303 R HN 0.520 nan 8.270 nan 0.000 0.440 304 N N 0.555 119.329 118.700 0.123 0.000 2.084 304 N HA -0.139 4.601 4.740 0.000 0.000 0.190 304 N C 1.785 177.367 175.510 0.120 0.000 1.030 304 N CA 0.932 54.055 53.050 0.122 0.000 0.849 304 N CB -0.099 38.462 38.487 0.123 0.000 1.012 304 N HN 0.100 nan 8.380 nan 0.000 0.423 305 L N 0.577 121.852 121.223 0.087 0.000 2.093 305 L HA -0.074 4.266 4.340 0.000 0.000 0.208 305 L C 1.542 178.444 176.870 0.053 0.000 1.085 305 L CA 0.813 55.686 54.840 0.055 0.000 0.755 305 L CB -0.205 41.847 42.059 -0.011 0.000 0.904 305 L HN 0.239 nan 8.230 nan 0.000 0.435 306 L N -0.286 120.918 121.223 -0.033 0.000 2.627 306 L HA 0.054 4.394 4.340 0.000 0.000 0.232 306 L C 0.464 177.535 176.870 0.335 0.000 1.150 306 L CA -0.258 54.500 54.840 -0.136 0.000 0.917 306 L CB -0.286 41.456 42.059 -0.530 0.000 1.104 306 L HN 0.051 nan 8.230 nan 0.000 0.445 307 K N 0.602 121.177 120.400 0.293 0.000 2.491 307 K HA -0.046 4.274 4.320 0.000 0.000 0.279 307 K C 1.279 178.061 176.600 0.302 0.000 1.026 307 K CA 0.269 56.718 56.287 0.270 0.000 1.070 307 K CB 1.009 33.618 32.500 0.181 0.000 0.887 307 K HN -0.020 nan 8.250 nan 0.000 0.481 308 T N 1.749 116.437 114.554 0.223 0.000 2.746 308 T HA -0.180 4.170 4.350 0.000 0.000 0.267 308 T C 0.441 175.139 174.700 -0.003 0.000 1.039 308 T CA 1.330 63.476 62.100 0.077 0.000 1.142 308 T CB -0.007 68.895 68.868 0.057 0.000 0.866 308 T HN 0.488 nan 8.240 nan 0.000 0.444 309 E N 1.586 121.807 120.200 0.036 0.000 2.105 309 E HA 0.168 4.518 4.350 0.000 0.000 0.285 309 E C -1.965 174.654 176.600 0.032 0.000 1.055 309 E CA -2.493 53.916 56.400 0.014 0.000 0.843 309 E CB 1.288 31.002 29.700 0.023 0.000 1.067 309 E HN 0.058 nan 8.360 nan 0.000 0.398 310 P HA -0.216 nan 4.420 nan 0.000 0.216 310 P C 0.964 178.295 177.300 0.052 0.000 1.157 310 P CA 2.209 65.330 63.100 0.035 0.000 0.880 310 P CB -0.048 31.668 31.700 0.026 0.000 0.791 311 T N -3.387 111.191 114.554 0.039 0.000 2.977 311 T HA -0.151 4.199 4.350 0.000 0.000 0.271 311 T C 1.731 176.461 174.700 0.050 0.000 1.105 311 T CA 0.968 63.092 62.100 0.041 0.000 1.116 311 T CB -0.887 67.997 68.868 0.028 0.000 0.878 311 T HN 0.249 nan 8.240 nan 0.000 0.509 312 Q N 0.144 119.978 119.800 0.056 0.000 2.432 312 Q HA 0.165 4.505 4.340 0.000 0.000 0.205 312 Q C 1.028 177.079 176.000 0.085 0.000 0.945 312 Q CA 0.125 55.968 55.803 0.066 0.000 0.924 312 Q CB 0.163 28.941 28.738 0.068 0.000 1.016 312 Q HN 0.526 nan 8.270 nan 0.000 0.503 313 R N 1.139 121.696 120.500 0.095 0.000 2.679 313 R HA 0.192 4.532 4.340 0.000 0.000 0.269 313 R C 0.238 176.601 176.300 0.106 0.000 1.076 313 R CA -0.170 55.998 56.100 0.114 0.000 1.160 313 R CB 0.471 30.850 30.300 0.132 0.000 1.054 313 R HN 0.121 nan 8.270 nan 0.000 0.507 314 M N 0.266 119.936 119.600 0.117 0.000 2.216 314 M HA 0.246 4.726 4.480 0.000 0.000 0.356 314 M C 0.022 176.397 176.300 0.125 0.000 1.205 314 M CA -0.371 55.005 55.300 0.127 0.000 1.122 314 M CB 1.573 34.269 32.600 0.160 0.000 1.571 314 M HN 0.596 nan 8.290 nan 0.000 0.464 315 T N 0.616 115.246 114.554 0.126 0.000 2.813 315 T HA 0.189 4.539 4.350 0.000 0.000 0.297 315 T C 0.864 175.656 174.700 0.154 0.000 1.036 315 T CA -0.718 61.459 62.100 0.129 0.000 1.044 315 T CB 0.769 69.706 68.868 0.115 0.000 0.993 315 T HN 0.753 nan 8.240 nan 0.000 0.535 316 I N 1.133 121.794 120.570 0.151 0.000 2.614 316 I HA -0.031 4.139 4.170 0.000 0.000 0.258 316 I C 2.272 178.507 176.117 0.196 0.000 1.189 316 I CA 1.442 62.816 61.300 0.123 0.000 1.462 316 I CB -1.107 36.906 38.000 0.020 0.000 1.092 316 I HN 0.896 nan 8.210 nan 0.000 0.442 317 T N 0.013 114.666 114.554 0.165 0.000 2.812 317 T HA -0.098 4.252 4.350 0.000 0.000 0.264 317 T C 1.707 176.503 174.700 0.161 0.000 1.042 317 T CA 1.343 63.531 62.100 0.146 0.000 1.140 317 T CB -0.154 68.781 68.868 0.111 0.000 0.870 317 T HN 0.428 nan 8.240 nan 0.000 0.445 318 E N 0.413 120.716 120.200 0.172 0.000 2.110 318 E HA -0.075 4.275 4.350 0.000 0.000 0.193 318 E C 1.785 178.534 176.600 0.249 0.000 0.988 318 E CA 0.856 57.362 56.400 0.177 0.000 0.804 318 E CB -0.237 29.561 29.700 0.163 0.000 0.745 318 E HN 0.516 nan 8.360 nan 0.000 0.458 319 F N 1.009 121.026 119.950 0.112 0.000 2.146 319 F HA -0.166 4.361 4.527 0.000 0.000 0.298 319 F C 2.034 177.915 175.800 0.134 0.000 1.096 319 F CA 1.090 59.163 58.000 0.121 0.000 1.275 319 F CB 0.073 39.118 39.000 0.076 0.000 1.008 319 F HN -0.069 nan 8.300 nan 0.000 0.480 320 M N 0.459 120.203 119.600 0.240 0.000 2.460 320 M HA -0.109 4.371 4.480 0.000 0.000 0.263 320 M C 1.044 177.362 176.300 0.030 0.000 1.071 320 M CA 0.958 56.304 55.300 0.078 0.000 1.096 320 M CB -1.314 31.375 32.600 0.149 0.000 1.408 320 M HN 0.223 nan 8.290 nan 0.000 0.463 321 N N -0.801 117.942 118.700 0.072 0.000 2.280 321 N HA -0.033 4.707 4.740 0.000 0.000 0.192 321 N C 0.462 176.000 175.510 0.046 0.000 1.109 321 N CA 0.146 53.227 53.050 0.050 0.000 0.855 321 N CB -0.107 38.412 38.487 0.055 0.000 0.974 321 N HN 0.369 nan 8.380 nan 0.000 0.482 322 H N 2.236 121.283 119.070 -0.038 0.000 2.848 322 H HA 0.054 4.610 4.556 0.000 0.000 0.341 322 H C -1.468 173.852 175.328 -0.014 0.000 1.060 322 H CA -0.955 55.077 56.048 -0.025 0.000 1.444 322 H CB 1.591 31.322 29.762 -0.053 0.000 1.446 322 H HN -0.071 nan 8.280 nan 0.000 0.583 323 P HA -0.149 nan 4.420 nan 0.000 0.218 323 P C 1.410 178.846 177.300 0.227 0.000 1.148 323 P CA 1.105 64.252 63.100 0.078 0.000 0.822 323 P CB -0.122 31.574 31.700 -0.007 0.000 0.784 324 W N -0.004 121.453 121.300 0.262 0.000 2.363 324 W HA -0.114 4.546 4.660 0.000 0.000 0.296 324 W C 1.750 178.226 176.519 -0.071 0.000 1.212 324 W CA 1.266 58.645 57.345 0.058 0.000 1.260 324 W CB -0.332 29.110 29.460 -0.031 0.000 1.131 324 W HN -0.202 nan 8.180 nan 0.000 0.530 325 I N -0.472 120.137 120.570 0.066 0.000 2.585 325 I HA -0.137 4.033 4.170 0.000 0.000 0.254 325 I C 2.148 178.180 176.117 -0.142 0.000 1.129 325 I CA 1.145 62.336 61.300 -0.182 0.000 1.455 325 I CB -1.131 36.620 38.000 -0.415 0.000 1.111 325 I HN 0.109 nan 8.210 nan 0.000 0.433 326 M N 0.141 119.703 119.600 -0.063 0.000 2.216 326 M HA -0.096 4.384 4.480 0.000 0.000 0.264 326 M C 1.089 177.352 176.300 -0.061 0.000 1.080 326 M CA 1.385 56.654 55.300 -0.052 0.000 1.153 326 M CB 0.168 32.756 32.600 -0.020 0.000 1.356 326 M HN 0.011 nan 8.290 nan 0.000 0.432 327 Q N -0.022 119.747 119.800 -0.052 0.000 2.414 327 Q HA 0.089 4.429 4.340 0.000 0.000 0.286 327 Q C 1.266 177.192 176.000 -0.122 0.000 0.941 327 Q CA -0.165 55.599 55.803 -0.065 0.000 0.951 327 Q CB 0.027 28.744 28.738 -0.034 0.000 1.188 327 Q HN 0.379 nan 8.270 nan 0.000 0.418 328 S N -0.242 115.351 115.700 -0.177 0.000 2.369 328 S HA -0.232 4.238 4.470 0.000 0.000 0.225 328 S C 1.593 176.045 174.600 -0.247 0.000 1.043 328 S CA 2.164 60.188 58.200 -0.293 0.000 1.074 328 S CB -0.090 62.944 63.200 -0.275 0.000 0.962 328 S HN 0.582 nan 8.310 nan 0.000 0.433 329 T N 1.669 116.124 114.554 -0.165 0.000 2.996 329 T HA -0.096 4.254 4.350 0.000 0.000 0.271 329 T C 1.194 175.825 174.700 -0.115 0.000 1.126 329 T CA 1.511 63.532 62.100 -0.132 0.000 1.103 329 T CB -0.311 68.502 68.868 -0.091 0.000 0.870 329 T HN 0.754 nan 8.240 nan 0.000 0.528 330 K N 1.201 121.535 120.400 -0.111 0.000 2.699 330 K HA 0.383 4.703 4.320 0.000 0.000 0.210 330 K C 0.014 176.568 176.600 -0.078 0.000 1.076 330 K CA -0.601 55.638 56.287 -0.079 0.000 1.109 330 K CB 0.373 32.841 32.500 -0.053 0.000 0.862 330 K HN 0.221 nan 8.250 nan 0.000 0.470 331 V N -0.761 119.076 119.914 -0.128 0.000 2.539 331 V HA 0.564 4.684 4.120 0.000 0.000 0.292 331 V C -2.536 173.511 176.094 -0.079 0.000 1.045 331 V CA -2.479 59.762 62.300 -0.097 0.000 0.945 331 V CB 0.766 32.457 31.823 -0.220 0.000 0.993 331 V HN 0.146 nan 8.190 nan 0.000 0.464 332 P HA 0.050 nan 4.420 nan 0.000 0.266 332 P C -0.279 176.986 177.300 -0.058 0.000 1.193 332 P CA 0.241 63.322 63.100 -0.032 0.000 0.770 332 P CB 0.340 32.037 31.700 -0.004 0.000 0.836 333 Q N 0.005 119.766 119.800 -0.066 0.000 2.292 333 Q HA 0.052 4.392 4.340 0.000 0.000 0.247 333 Q C 0.714 176.672 176.000 -0.071 0.000 0.911 333 Q CA 0.123 55.874 55.803 -0.086 0.000 0.948 333 Q CB -0.819 27.871 28.738 -0.080 0.000 1.093 333 Q HN 0.479 nan 8.270 nan 0.000 0.428 334 T N 0.894 115.417 114.554 -0.051 0.000 2.901 334 T HA 0.219 4.569 4.350 0.000 0.000 0.301 334 T C -2.327 172.347 174.700 -0.044 0.000 1.012 334 T CA -1.549 60.530 62.100 -0.035 0.000 1.135 334 T CB 0.897 69.756 68.868 -0.014 0.000 0.936 334 T HN 0.062 nan 8.240 nan 0.000 0.539 335 P HA 0.307 nan 4.420 nan 0.000 0.275 335 P C -0.913 176.389 177.300 0.003 0.000 1.228 335 P CA -0.653 62.431 63.100 -0.027 0.000 0.786 335 P CB 0.631 32.309 31.700 -0.036 0.000 0.927 336 L N 2.863 124.106 121.223 0.033 0.000 2.313 336 L HA 0.327 4.667 4.340 0.000 0.000 0.268 336 L C 1.483 178.433 176.870 0.134 0.000 1.010 336 L CA -0.693 54.195 54.840 0.080 0.000 0.814 336 L CB -0.198 41.887 42.059 0.044 0.000 1.304 336 L HN 0.400 nan 8.230 nan 0.000 0.441 337 H N -0.810 118.202 119.070 -0.097 0.000 2.547 337 H HA 0.071 4.627 4.556 0.000 0.000 0.266 337 H C 1.423 176.708 175.328 -0.073 0.000 0.988 337 H CA 0.483 56.491 56.048 -0.067 0.000 1.147 337 H CB -0.265 29.459 29.762 -0.062 0.000 1.365 337 H HN 0.599 nan 8.280 nan 0.000 0.589 338 T N -0.396 114.175 114.554 0.029 0.000 2.607 338 T HA -0.231 4.119 4.350 0.000 0.000 0.267 338 T C 2.262 176.895 174.700 -0.112 0.000 1.049 338 T CA 2.015 64.060 62.100 -0.092 0.000 1.162 338 T CB -0.325 68.471 68.868 -0.120 0.000 0.863 338 T HN 0.391 nan 8.240 nan 0.000 0.424 339 S N 0.927 116.573 115.700 -0.089 0.000 2.359 339 S HA -0.133 4.337 4.470 0.000 0.000 0.224 339 S C 2.134 176.706 174.600 -0.046 0.000 1.035 339 S CA 1.312 59.460 58.200 -0.086 0.000 1.018 339 S CB -0.323 62.854 63.200 -0.039 0.000 0.876 339 S HN 0.349 nan 8.310 nan 0.000 0.448 340 R N 0.551 121.038 120.500 -0.021 0.000 2.082 340 R HA -0.090 4.250 4.340 0.000 0.000 0.234 340 R C 2.301 178.603 176.300 0.003 0.000 1.136 340 R CA 1.649 57.742 56.100 -0.010 0.000 0.935 340 R CB -0.770 29.523 30.300 -0.012 0.000 0.842 340 R HN 0.248 nan 8.270 nan 0.000 0.430 341 V N 0.733 120.662 119.914 0.024 0.000 2.261 341 V HA -0.251 3.870 4.120 0.000 0.000 0.246 341 V C 2.198 178.290 176.094 -0.002 0.000 1.047 341 V CA 1.542 63.864 62.300 0.036 0.000 1.015 341 V CB -0.570 31.306 31.823 0.087 0.000 0.642 341 V HN 0.278 nan 8.190 nan 0.000 0.446 342 L N 0.423 121.617 121.223 -0.048 0.000 2.051 342 L HA -0.157 4.183 4.340 0.000 0.000 0.214 342 L C 1.669 178.521 176.870 -0.030 0.000 1.076 342 L CA 1.840 56.636 54.840 -0.073 0.000 0.758 342 L CB -0.951 41.025 42.059 -0.139 0.000 0.890 342 L HN 0.585 nan 8.230 nan 0.000 0.433 343 K N 0.000 120.385 120.400 -0.024 0.000 2.780 343 K HA 0.000 4.320 4.320 0.000 0.000 0.191 343 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 343 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 343 K HN 0.000 nan 8.250 nan 0.000 0.543