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 4enl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVSDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.049 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.002 19.000 0.002 0.000 0.831 2 V N 2.876 122.835 119.914 0.075 0.000 2.446 2 V HA 0.292 4.412 4.120 0.000 0.000 0.276 2 V C 1.539 177.696 176.094 0.104 0.000 1.030 2 V CA 1.110 63.487 62.300 0.128 0.000 1.033 2 V CB 0.709 32.687 31.823 0.257 0.000 0.993 2 V HN 1.331 nan 8.190 nan 0.000 0.477 3 S N 3.284 119.037 115.700 0.089 0.000 2.503 3 S HA 0.236 4.706 4.470 0.000 0.000 0.215 3 S C 0.444 175.088 174.600 0.073 0.000 1.003 3 S CA -0.128 58.113 58.200 0.068 0.000 0.910 3 S CB 0.288 63.518 63.200 0.049 0.000 0.790 3 S HN 0.687 nan 8.310 nan 0.000 0.514 4 K N 0.311 120.762 120.400 0.085 0.000 2.557 4 K HA 0.558 4.878 4.320 0.000 0.000 0.261 4 K C -2.306 174.344 176.600 0.083 0.000 0.932 4 K CA -0.612 55.724 56.287 0.082 0.000 0.829 4 K CB 2.374 34.909 32.500 0.059 0.000 1.358 4 K HN 0.030 nan 8.250 nan 0.000 0.430 5 V N 4.220 124.185 119.914 0.086 0.000 2.483 5 V HA 0.450 4.570 4.120 0.000 0.000 0.297 5 V C -1.347 174.825 176.094 0.130 0.000 1.027 5 V CA -0.774 61.552 62.300 0.044 0.000 0.855 5 V CB 1.186 32.970 31.823 -0.065 0.000 0.995 5 V HN 0.751 nan 8.190 nan 0.000 0.424 6 Y N 3.864 124.146 120.300 -0.030 0.000 2.545 6 Y HA 0.863 5.413 4.550 -0.000 0.000 0.348 6 Y C -0.310 175.572 175.900 -0.030 0.000 1.002 6 Y CA -0.579 57.509 58.100 -0.020 0.000 1.039 6 Y CB 2.091 40.545 38.460 -0.009 0.000 1.271 6 Y HN 0.766 nan 8.280 nan 0.000 0.467 7 A N 5.082 127.371 122.820 -0.884 0.000 2.423 7 A HA 0.957 5.277 4.320 0.000 0.000 0.304 7 A C -1.361 175.725 177.584 -0.830 0.000 1.104 7 A CA -0.962 50.702 52.037 -0.623 0.000 0.757 7 A CB 1.694 20.491 19.000 -0.340 0.000 1.313 7 A HN 0.945 nan 8.150 nan 0.000 0.423 8 R N -0.317 119.934 120.500 -0.415 0.000 2.764 8 R HA 0.746 5.086 4.340 0.000 0.000 0.270 8 R C -0.900 175.288 176.300 -0.187 0.000 1.014 8 R CA -0.403 55.550 56.100 -0.245 0.000 0.904 8 R CB 1.451 31.713 30.300 -0.063 0.000 1.236 8 R HN 0.603 nan 8.270 nan 0.000 0.466 9 S N 0.895 116.494 115.700 -0.168 0.000 2.475 9 S HA 0.541 5.011 4.470 0.000 0.000 0.281 9 S C 0.010 174.475 174.600 -0.226 0.000 1.198 9 S CA -0.360 57.682 58.200 -0.262 0.000 1.063 9 S CB 0.648 63.647 63.200 -0.336 0.000 0.972 9 S HN 0.576 nan 8.310 nan 0.000 0.486 10 V N 3.274 123.026 119.914 -0.270 0.000 3.119 10 V HA 0.746 4.866 4.120 0.000 0.000 0.311 10 V C -1.785 174.122 176.094 -0.313 0.000 1.259 10 V CA -1.086 61.126 62.300 -0.146 0.000 1.067 10 V CB 0.776 32.590 31.823 -0.015 0.000 1.123 10 V HN 0.751 nan 8.190 nan 0.000 0.463 11 Y N 0.951 121.224 120.300 -0.047 0.000 2.409 11 Y HA 0.649 5.199 4.550 0.000 0.000 0.339 11 Y C 0.159 176.038 175.900 -0.036 0.000 1.033 11 Y CA -0.655 57.416 58.100 -0.048 0.000 1.094 11 Y CB 1.213 39.672 38.460 -0.003 0.000 1.210 11 Y HN 0.967 nan 8.280 nan 0.000 0.456 12 D N -0.775 119.674 120.400 0.081 0.000 2.411 12 D HA 0.059 4.699 4.640 0.000 0.000 0.251 12 D C 1.096 177.441 176.300 0.074 0.000 1.201 12 D CA -0.275 53.751 54.000 0.043 0.000 0.996 12 D CB 0.816 41.611 40.800 -0.008 0.000 1.101 12 D HN 0.441 nan 8.370 nan 0.000 0.504 13 S N -0.438 115.286 115.700 0.041 0.000 2.537 13 S HA -0.148 4.322 4.470 0.000 0.000 0.240 13 S C 1.295 175.913 174.600 0.031 0.000 0.981 13 S CA 0.460 58.680 58.200 0.034 0.000 0.948 13 S CB -0.386 62.826 63.200 0.019 0.000 0.759 13 S HN 0.530 nan 8.310 nan 0.000 0.531 14 R N 0.071 120.592 120.500 0.036 0.000 2.397 14 R HA 0.359 4.699 4.340 0.000 0.000 0.241 14 R C 1.343 177.686 176.300 0.073 0.000 0.914 14 R CA 0.395 56.517 56.100 0.036 0.000 1.071 14 R CB 0.307 30.618 30.300 0.019 0.000 1.116 14 R HN 0.482 nan 8.270 nan 0.000 0.524 15 G N 1.123 109.992 108.800 0.115 0.000 2.137 15 G HA2 -0.238 3.722 3.960 0.000 0.000 0.237 15 G HA3 -0.238 3.722 3.960 0.000 0.000 0.237 15 G C -0.526 174.561 174.900 0.311 0.000 1.002 15 G CA -0.289 44.929 45.100 0.197 0.000 0.702 15 G HN 0.254 nan 8.290 nan 0.000 0.515 16 N N 0.552 119.356 118.700 0.173 0.000 2.430 16 N HA 0.553 5.293 4.740 0.000 0.000 0.298 16 N C -2.832 172.578 175.510 -0.168 0.000 1.130 16 N CA -1.548 51.533 53.050 0.051 0.000 0.894 16 N CB 1.780 40.267 38.487 0.001 0.000 1.209 16 N HN -0.029 nan 8.380 nan 0.000 0.503 17 P HA 0.130 nan 4.420 nan 0.000 0.269 17 P C -0.230 176.792 177.300 -0.463 0.000 1.215 17 P CA 0.291 62.910 63.100 -0.802 0.000 0.780 17 P CB 0.703 31.733 31.700 -1.116 0.000 0.898 18 T N 0.612 114.921 114.554 -0.407 0.000 2.792 18 T HA 0.414 4.764 4.350 0.000 0.000 0.303 18 T C -1.384 173.167 174.700 -0.250 0.000 1.310 18 T CA -0.553 61.392 62.100 -0.259 0.000 1.007 18 T CB 0.752 69.523 68.868 -0.161 0.000 1.335 18 T HN -0.049 nan 8.240 nan 0.000 0.504 19 V N 2.792 122.593 119.914 -0.188 0.000 2.439 19 V HA 0.548 4.668 4.120 0.000 0.000 0.282 19 V C 0.154 176.168 176.094 -0.133 0.000 1.039 19 V CA -0.513 61.683 62.300 -0.173 0.000 0.913 19 V CB 1.263 32.992 31.823 -0.157 0.000 0.983 19 V HN 0.853 nan 8.190 nan 0.000 0.460 20 E N 4.070 124.191 120.200 -0.130 0.000 2.158 20 E HA 0.633 4.983 4.350 0.000 0.000 0.271 20 E C -1.703 174.838 176.600 -0.100 0.000 0.911 20 E CA -0.513 55.835 56.400 -0.087 0.000 0.767 20 E CB 2.039 31.709 29.700 -0.050 0.000 1.120 20 E HN 0.452 nan 8.360 nan 0.000 0.405 21 V N 4.104 123.976 119.914 -0.071 0.000 2.555 21 V HA 0.376 4.496 4.120 0.000 0.000 0.302 21 V C -0.531 175.563 176.094 -0.000 0.000 1.038 21 V CA -0.689 61.570 62.300 -0.069 0.000 0.887 21 V CB 1.795 33.566 31.823 -0.088 0.000 0.991 21 V HN 0.765 nan 8.190 nan 0.000 0.434 22 E N 3.602 123.830 120.200 0.046 0.000 2.210 22 E HA 0.577 4.927 4.350 0.000 0.000 0.266 22 E C -1.298 175.354 176.600 0.087 0.000 0.883 22 E CA -0.664 55.789 56.400 0.089 0.000 0.761 22 E CB 2.968 32.745 29.700 0.128 0.000 1.156 22 E HN 0.505 nan 8.360 nan 0.000 0.412 23 L N 2.281 123.566 121.223 0.103 0.000 2.333 23 L HA 0.466 4.806 4.340 0.000 0.000 0.280 23 L C -0.946 176.033 176.870 0.183 0.000 1.004 23 L CA -0.178 54.726 54.840 0.106 0.000 0.820 23 L CB 1.679 43.780 42.059 0.070 0.000 1.247 23 L HN 0.457 nan 8.230 nan 0.000 0.416 24 T N 2.617 117.253 114.554 0.136 0.000 2.824 24 T HA 0.640 4.990 4.350 0.000 0.000 0.280 24 T C -0.033 174.761 174.700 0.156 0.000 0.995 24 T CA -0.398 61.780 62.100 0.131 0.000 1.009 24 T CB 1.483 70.388 68.868 0.061 0.000 0.955 24 T HN 0.777 nan 8.240 nan 0.000 0.452 25 T N -1.268 113.403 114.554 0.195 0.000 2.693 25 T HA 0.402 4.752 4.350 0.000 0.000 0.278 25 T C 1.134 175.910 174.700 0.126 0.000 0.994 25 T CA -0.835 61.361 62.100 0.160 0.000 1.033 25 T CB 1.394 70.365 68.868 0.170 0.000 1.342 25 T HN 0.494 nan 8.240 nan 0.000 0.538 26 E N 0.479 120.736 120.200 0.095 0.000 2.338 26 E HA -0.096 4.254 4.350 0.000 0.000 0.197 26 E C 1.086 177.734 176.600 0.081 0.000 1.007 26 E CA 0.834 57.275 56.400 0.067 0.000 0.849 26 E CB -0.145 29.582 29.700 0.045 0.000 0.774 26 E HN 0.677 nan 8.360 nan 0.000 0.506 27 K N 0.582 121.068 120.400 0.143 0.000 2.367 27 K HA 0.245 4.565 4.320 0.000 0.000 0.194 27 K C 0.764 177.449 176.600 0.141 0.000 1.027 27 K CA 0.571 56.963 56.287 0.176 0.000 1.075 27 K CB 1.172 33.821 32.500 0.247 0.000 0.845 27 K HN 0.253 nan 8.250 nan 0.000 0.529 28 G N 0.436 109.280 108.800 0.073 0.000 2.325 28 G HA2 -0.048 3.912 3.960 0.000 0.000 0.285 28 G HA3 -0.048 3.912 3.960 0.000 0.000 0.285 28 G C -1.623 173.092 174.900 -0.310 0.000 1.303 28 G CA -1.006 43.976 45.100 -0.196 0.000 0.970 28 G HN -0.122 nan 8.290 nan 0.000 0.490 29 V N 0.447 120.065 119.914 -0.493 0.000 2.398 29 V HA 0.716 4.836 4.120 0.000 0.000 0.286 29 V C -0.678 175.023 176.094 -0.656 0.000 1.026 29 V CA -0.417 61.678 62.300 -0.343 0.000 0.868 29 V CB 1.006 32.727 31.823 -0.169 0.000 0.982 29 V HN 0.556 nan 8.190 nan 0.000 0.443 30 F N 3.877 123.838 119.950 0.020 0.000 2.458 30 F HA 0.694 5.221 4.527 0.000 0.000 0.336 30 F C 0.309 176.123 175.800 0.024 0.000 1.114 30 F CA -0.522 57.493 58.000 0.025 0.000 0.987 30 F CB 1.628 40.643 39.000 0.025 0.000 1.130 30 F HN 0.390 nan 8.300 nan 0.000 0.458 31 R N 1.494 122.089 120.500 0.159 0.000 2.832 31 R HA 0.829 5.169 4.340 0.000 0.000 0.271 31 R C -1.214 175.146 176.300 0.100 0.000 0.996 31 R CA -0.554 55.605 56.100 0.099 0.000 0.977 31 R CB 1.892 32.227 30.300 0.058 0.000 1.168 31 R HN 0.792 nan 8.270 nan 0.000 0.482 32 S N 3.255 118.984 115.700 0.047 0.000 2.540 32 S HA 0.555 5.025 4.470 0.000 0.000 0.275 32 S C -0.668 173.924 174.600 -0.013 0.000 1.123 32 S CA -0.895 57.314 58.200 0.016 0.000 0.907 32 S CB 1.300 64.474 63.200 -0.045 0.000 1.081 32 S HN 0.539 nan 8.310 nan 0.000 0.476 33 I N 2.386 122.950 120.570 -0.009 0.000 2.418 33 I HA 0.433 4.603 4.170 0.000 0.000 0.287 33 I C -0.671 175.422 176.117 -0.040 0.000 1.008 33 I CA -1.183 60.102 61.300 -0.024 0.000 1.104 33 I CB 1.996 39.995 38.000 -0.002 0.000 1.264 33 I HN 0.418 nan 8.210 nan 0.000 0.438 34 V N 7.938 127.812 119.914 -0.066 0.000 2.607 34 V HA 0.312 4.432 4.120 0.000 0.000 0.289 34 V C -1.821 174.241 176.094 -0.054 0.000 1.053 34 V CA -1.329 60.929 62.300 -0.071 0.000 0.996 34 V CB 1.285 33.053 31.823 -0.091 0.000 0.995 34 V HN 0.595 nan 8.190 nan 0.000 0.476 35 P HA 0.232 nan 4.420 nan 0.000 0.276 35 P C -0.481 176.791 177.300 -0.046 0.000 1.261 35 P CA -0.412 62.671 63.100 -0.029 0.000 0.800 35 P CB 0.656 32.352 31.700 -0.006 0.000 1.066 36 S N -0.574 115.098 115.700 -0.047 0.000 2.580 36 S HA 0.565 5.035 4.470 0.000 0.000 0.274 36 S C 0.782 175.358 174.600 -0.041 0.000 1.329 36 S CA 0.076 58.243 58.200 -0.053 0.000 1.036 36 S CB 0.617 63.783 63.200 -0.057 0.000 0.919 36 S HN 0.727 nan 8.310 nan 0.000 0.515 37 G N 0.342 109.118 108.800 -0.040 0.000 3.264 37 G HA2 0.741 4.701 3.960 0.000 0.000 0.168 37 G HA3 0.741 4.701 3.960 0.000 0.000 0.168 37 G C -1.242 173.644 174.900 -0.023 0.000 1.145 37 G CA -0.321 44.762 45.100 -0.028 0.000 0.855 37 G HN 0.916 nan 8.290 nan 0.000 0.629 38 A N -0.682 122.126 122.820 -0.020 0.000 2.350 38 A HA 0.625 4.945 4.320 0.000 0.000 0.324 38 A C 0.704 178.275 177.584 -0.020 0.000 1.118 38 A CA 0.374 52.401 52.037 -0.016 0.000 0.783 38 A CB 1.713 20.706 19.000 -0.012 0.000 1.236 38 A HN 1.330 nan 8.150 nan 0.000 0.457 39 S N -0.034 115.655 115.700 -0.018 0.000 2.511 39 S HA 0.141 4.611 4.470 0.000 0.000 0.214 39 S C 0.544 175.135 174.600 -0.015 0.000 0.997 39 S CA 0.682 58.872 58.200 -0.017 0.000 0.908 39 S CB -0.286 62.905 63.200 -0.014 0.000 0.803 39 S HN 1.227 nan 8.310 nan 0.000 0.504 40 T N -0.789 113.755 114.554 -0.016 0.000 2.815 40 T HA 0.745 5.095 4.350 0.000 0.000 0.289 40 T C -0.325 174.358 174.700 -0.029 0.000 1.000 40 T CA -0.512 61.576 62.100 -0.021 0.000 0.958 40 T CB 1.324 70.183 68.868 -0.015 0.000 0.944 40 T HN 0.407 nan 8.240 nan 0.000 0.442 41 G N 1.825 110.600 108.800 -0.042 0.000 2.417 41 G HA2 0.500 4.460 3.960 0.000 0.000 0.282 41 G HA3 0.500 4.460 3.960 0.000 0.000 0.282 41 G C -1.229 173.614 174.900 -0.096 0.000 1.388 41 G CA -0.538 44.530 45.100 -0.054 0.000 1.276 41 G HN 0.841 nan 8.290 nan 0.000 0.602 42 V N 3.521 123.339 119.914 -0.159 0.000 2.546 42 V HA 0.475 4.595 4.120 0.000 0.000 0.284 42 V C 1.198 177.043 176.094 -0.415 0.000 1.050 42 V CA 0.509 62.609 62.300 -0.333 0.000 0.981 42 V CB 0.209 31.809 31.823 -0.373 0.000 0.990 42 V HN 1.072 nan 8.190 nan 0.000 0.474 43 H N 1.909 120.981 119.070 0.002 0.000 3.642 43 H HA -0.150 4.406 4.556 0.000 0.000 0.185 43 H C 0.378 175.703 175.328 -0.005 0.000 0.992 43 H CA 1.162 57.211 56.048 0.001 0.000 1.216 43 H CB -1.201 28.566 29.762 0.009 0.000 1.055 43 H HN 0.834 nan 8.280 nan 0.000 0.351 44 E N 1.111 121.334 120.200 0.038 0.000 2.299 44 E HA 0.786 5.136 4.350 0.000 0.000 0.265 44 E C -0.315 176.285 176.600 0.000 0.000 0.911 44 E CA -0.772 55.642 56.400 0.024 0.000 0.789 44 E CB 2.238 31.949 29.700 0.018 0.000 1.246 44 E HN 0.268 nan 8.360 nan 0.000 0.427 45 A N 2.774 125.593 122.820 -0.001 0.000 2.488 45 A HA 0.296 4.616 4.320 0.000 0.000 0.249 45 A C -0.049 177.524 177.584 -0.017 0.000 1.083 45 A CA -0.259 51.771 52.037 -0.011 0.000 0.768 45 A CB -0.103 18.890 19.000 -0.013 0.000 1.017 45 A HN 0.550 nan 8.150 nan 0.000 0.496 46 L N 2.902 124.112 121.223 -0.021 0.000 2.275 46 L HA 0.322 4.662 4.340 0.000 0.000 0.288 46 L C 0.605 177.459 176.870 -0.027 0.000 1.046 46 L CA -0.511 54.315 54.840 -0.024 0.000 0.805 46 L CB 1.224 43.270 42.059 -0.023 0.000 1.193 46 L HN 0.927 nan 8.230 nan 0.000 0.426 47 E N 3.232 123.414 120.200 -0.030 0.000 2.343 47 E HA 0.360 4.710 4.350 0.000 0.000 0.269 47 E C -0.528 176.052 176.600 -0.033 0.000 1.047 47 E CA -0.745 55.632 56.400 -0.039 0.000 0.874 47 E CB 1.672 31.342 29.700 -0.049 0.000 1.033 47 E HN 0.507 nan 8.360 nan 0.000 0.409 48 M N 3.143 122.723 119.600 -0.033 0.000 2.144 48 M HA 0.252 4.732 4.480 0.000 0.000 0.356 48 M C -0.968 175.315 176.300 -0.028 0.000 1.217 48 M CA -0.329 54.962 55.300 -0.015 0.000 1.087 48 M CB 0.640 33.241 32.600 0.003 0.000 1.609 48 M HN 0.421 nan 8.290 nan 0.000 0.467 49 R N 3.436 123.928 120.500 -0.014 0.000 2.637 49 R HA 0.262 4.602 4.340 0.000 0.000 0.291 49 R C -0.093 176.204 176.300 -0.005 0.000 0.963 49 R CA -0.696 55.382 56.100 -0.038 0.000 0.901 49 R CB 1.334 31.613 30.300 -0.035 0.000 1.160 49 R HN 0.748 nan 8.270 nan 0.000 0.457 50 D N 1.091 121.445 120.400 -0.076 0.000 2.123 50 D HA -0.084 4.556 4.640 0.000 0.000 0.196 50 D C 1.194 177.508 176.300 0.024 0.000 0.992 50 D CA 1.956 55.884 54.000 -0.121 0.000 0.833 50 D CB 0.071 40.723 40.800 -0.247 0.000 0.954 50 D HN 0.937 nan 8.370 nan 0.000 0.455 51 G N 1.011 109.828 108.800 0.029 0.000 2.148 51 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 51 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 51 G C -0.104 174.827 174.900 0.053 0.000 0.981 51 G CA 0.369 45.497 45.100 0.047 0.000 0.670 51 G HN 0.417 nan 8.290 nan 0.000 0.528 52 D N 0.296 120.729 120.400 0.055 0.000 2.441 52 D HA 0.439 5.079 4.640 0.000 0.000 0.221 52 D C 1.487 177.821 176.300 0.056 0.000 1.156 52 D CA -0.564 53.468 54.000 0.054 0.000 0.896 52 D CB 0.406 41.237 40.800 0.051 0.000 1.028 52 D HN 0.257 nan 8.370 nan 0.000 0.509 53 K N 0.892 121.318 120.400 0.043 0.000 2.362 53 K HA -0.140 4.180 4.320 0.000 0.000 0.202 53 K C 1.774 178.388 176.600 0.023 0.000 1.045 53 K CA 1.306 57.616 56.287 0.038 0.000 0.936 53 K CB 0.076 32.593 32.500 0.029 0.000 0.747 53 K HN 0.406 nan 8.250 nan 0.000 0.467 54 S N 0.015 115.720 115.700 0.010 0.000 2.561 54 S HA 0.031 4.501 4.470 0.000 0.000 0.225 54 S C 0.344 174.906 174.600 -0.063 0.000 0.977 54 S CA 0.143 58.330 58.200 -0.022 0.000 0.926 54 S CB 0.102 63.286 63.200 -0.027 0.000 0.769 54 S HN 0.048 nan 8.310 nan 0.000 0.533 55 K N 0.565 120.944 120.400 -0.035 0.000 2.397 55 K HA 0.216 4.536 4.320 0.000 0.000 0.253 55 K C -0.766 175.900 176.600 0.111 0.000 0.932 55 K CA -0.792 55.415 56.287 -0.134 0.000 0.795 55 K CB 0.983 33.394 32.500 -0.148 0.000 1.159 55 K HN 0.212 nan 8.250 nan 0.000 0.424 56 W N 4.221 125.529 121.300 0.014 0.000 6.105 56 W HA -0.287 4.373 4.660 0.000 0.000 0.377 56 W C 0.037 176.563 176.519 0.012 0.000 1.366 56 W CA 0.715 58.074 57.345 0.024 0.000 1.011 56 W CB -1.823 27.639 29.460 0.003 0.000 2.481 56 W HN 0.863 nan 8.180 nan 0.000 1.597 57 M N -1.689 118.006 119.600 0.159 0.000 2.576 57 M HA -0.272 4.208 4.480 0.000 0.000 0.200 57 M C 1.244 177.608 176.300 0.106 0.000 0.487 57 M CA 1.944 57.309 55.300 0.108 0.000 0.553 57 M CB -2.475 30.187 32.600 0.104 0.000 2.042 57 M HN 0.770 nan 8.290 nan 0.000 0.758 58 G N 0.187 109.062 108.800 0.124 0.000 2.159 58 G HA2 -0.296 3.664 3.960 0.000 0.000 0.256 58 G HA3 -0.296 3.664 3.960 0.000 0.000 0.256 58 G C 0.477 175.423 174.900 0.077 0.000 0.977 58 G CA 0.737 45.892 45.100 0.092 0.000 0.652 58 G HN 0.605 nan 8.290 nan 0.000 0.531 59 K N 0.623 121.084 120.400 0.102 0.000 2.498 59 K HA 0.398 4.718 4.320 0.000 0.000 0.207 59 K C 1.506 178.040 176.600 -0.111 0.000 1.033 59 K CA 0.062 56.353 56.287 0.007 0.000 1.138 59 K CB 0.862 33.361 32.500 -0.003 0.000 0.860 59 K HN 0.384 nan 8.250 nan 0.000 0.490 60 G N 0.720 109.492 108.800 -0.047 0.000 2.667 60 G HA2 0.173 4.133 3.960 0.000 0.000 0.250 60 G HA3 0.173 4.133 3.960 0.000 0.000 0.250 60 G C 0.610 175.305 174.900 -0.341 0.000 1.212 60 G CA -0.370 44.529 45.100 -0.335 0.000 0.874 60 G HN 0.130 nan 8.290 nan 0.000 0.561 61 V N -0.756 118.893 119.914 -0.442 0.000 2.991 61 V HA 0.320 4.440 4.120 0.000 0.000 0.355 61 V C 1.628 177.570 176.094 -0.254 0.000 1.384 61 V CA -0.132 61.986 62.300 -0.304 0.000 1.171 61 V CB -0.483 31.157 31.823 -0.305 0.000 1.190 61 V HN 0.599 nan 8.190 nan 0.000 0.540 62 L N -0.247 120.817 121.223 -0.265 0.000 2.131 62 L HA -0.094 4.246 4.340 0.000 0.000 0.210 62 L C 2.631 179.464 176.870 -0.062 0.000 1.092 62 L CA 2.358 57.101 54.840 -0.162 0.000 0.759 62 L CB -0.732 41.258 42.059 -0.114 0.000 0.903 62 L HN 0.514 nan 8.230 nan 0.000 0.435 63 H N -0.647 118.395 119.070 -0.047 0.000 2.326 63 H HA -0.097 4.459 4.556 0.000 0.000 0.301 63 H C 2.395 177.689 175.328 -0.056 0.000 1.081 63 H CA 0.798 56.824 56.048 -0.038 0.000 1.334 63 H CB 0.040 29.785 29.762 -0.028 0.000 1.385 63 H HN 0.372 nan 8.280 nan 0.000 0.504 64 A N 0.715 123.560 122.820 0.042 0.000 1.883 64 A HA -0.176 4.144 4.320 0.000 0.000 0.217 64 A C 2.585 180.133 177.584 -0.060 0.000 1.186 64 A CA 1.833 53.854 52.037 -0.027 0.000 0.624 64 A CB -0.953 18.005 19.000 -0.070 0.000 0.822 64 A HN 0.229 nan 8.150 nan 0.000 0.444 65 V N -0.154 119.705 119.914 -0.091 0.000 2.407 65 V HA -0.267 3.853 4.120 0.000 0.000 0.248 65 V C 2.459 178.502 176.094 -0.085 0.000 1.055 65 V CA 2.396 64.620 62.300 -0.126 0.000 1.049 65 V CB -0.652 31.073 31.823 -0.162 0.000 0.662 65 V HN 0.557 nan 8.190 nan 0.000 0.455 66 K N 0.049 120.435 120.400 -0.024 0.000 2.057 66 K HA -0.149 4.171 4.320 0.000 0.000 0.207 66 K C 2.078 178.678 176.600 -0.001 0.000 1.049 66 K CA 1.538 57.829 56.287 0.007 0.000 0.931 66 K CB -0.265 32.272 32.500 0.062 0.000 0.714 66 K HN 0.391 nan 8.250 nan 0.000 0.440 67 N N 0.454 119.153 118.700 -0.003 0.000 2.104 67 N HA -0.151 4.589 4.740 0.000 0.000 0.190 67 N C 1.749 177.252 175.510 -0.013 0.000 1.024 67 N CA 1.048 54.093 53.050 -0.008 0.000 0.853 67 N CB -0.393 38.086 38.487 -0.013 0.000 1.008 67 N HN -0.042 nan 8.380 nan 0.000 0.424 68 V N 1.593 121.484 119.914 -0.039 0.000 2.270 68 V HA -0.159 3.961 4.120 0.000 0.000 0.245 68 V C 1.911 177.990 176.094 -0.026 0.000 1.043 68 V CA 1.425 63.695 62.300 -0.049 0.000 1.014 68 V CB -0.444 31.317 31.823 -0.104 0.000 0.645 68 V HN 0.298 nan 8.190 nan 0.000 0.447 69 N N 0.262 118.938 118.700 -0.040 0.000 2.135 69 N HA -0.121 4.619 4.740 0.000 0.000 0.186 69 N C 1.515 177.049 175.510 0.041 0.000 1.027 69 N CA 1.593 54.646 53.050 0.004 0.000 0.849 69 N CB -0.339 38.140 38.487 -0.013 0.000 1.002 69 N HN 0.441 nan 8.380 nan 0.000 0.425 70 D N -0.608 119.810 120.400 0.031 0.000 2.305 70 D HA 0.067 4.707 4.640 0.000 0.000 0.206 70 D C 1.774 178.100 176.300 0.043 0.000 0.974 70 D CA 0.302 54.326 54.000 0.040 0.000 0.871 70 D CB 0.518 41.336 40.800 0.031 0.000 0.947 70 D HN 0.026 nan 8.370 nan 0.000 0.516 71 V N 0.078 120.016 119.914 0.040 0.000 2.870 71 V HA 0.082 4.202 4.120 0.000 0.000 0.232 71 V C 2.292 178.436 176.094 0.084 0.000 1.161 71 V CA 0.100 62.429 62.300 0.047 0.000 1.204 71 V CB -0.017 31.819 31.823 0.021 0.000 1.003 71 V HN 0.002 nan 8.190 nan 0.000 0.499 72 I N 1.173 121.793 120.570 0.084 0.000 2.179 72 I HA -0.214 3.956 4.170 0.000 0.000 0.242 72 I C 2.759 179.009 176.117 0.222 0.000 1.088 72 I CA 1.661 63.059 61.300 0.162 0.000 1.357 72 I CB -0.628 37.437 38.000 0.108 0.000 1.051 72 I HN 0.316 nan 8.210 nan 0.000 0.409 73 A N 1.787 124.686 122.820 0.133 0.000 1.859 73 A HA -0.167 4.153 4.320 0.000 0.000 0.217 73 A C 0.269 177.958 177.584 0.175 0.000 1.198 73 A CA 2.270 54.391 52.037 0.140 0.000 0.629 73 A CB -2.183 16.875 19.000 0.095 0.000 0.830 73 A HN 0.318 nan 8.150 nan 0.000 0.446 74 P HA -0.149 nan 4.420 nan 0.000 0.215 74 P C 1.608 178.996 177.300 0.147 0.000 1.153 74 P CA 2.088 65.261 63.100 0.122 0.000 0.853 74 P CB -0.231 31.524 31.700 0.091 0.000 0.788 75 A N -0.627 122.317 122.820 0.208 0.000 1.877 75 A HA -0.173 4.147 4.320 0.000 0.000 0.216 75 A C 2.212 179.940 177.584 0.240 0.000 1.186 75 A CA 1.335 53.546 52.037 0.290 0.000 0.620 75 A CB -1.830 17.415 19.000 0.408 0.000 0.822 75 A HN 0.106 nan 8.150 nan 0.000 0.443 76 F N 0.598 120.620 119.950 0.119 0.000 2.069 76 F HA -0.181 4.346 4.527 0.000 0.000 0.298 76 F C 2.387 178.081 175.800 -0.177 0.000 1.113 76 F CA 2.035 59.932 58.000 -0.171 0.000 1.214 76 F CB -0.332 38.670 39.000 0.003 0.000 0.978 76 F HN 0.039 nan 8.300 nan 0.000 0.474 77 V N 0.609 120.630 119.914 0.178 0.000 2.252 77 V HA -0.378 3.742 4.120 0.000 0.000 0.249 77 V C 2.284 178.358 176.094 -0.033 0.000 1.056 77 V CA 2.490 64.843 62.300 0.088 0.000 1.022 77 V CB -0.732 31.156 31.823 0.109 0.000 0.641 77 V HN 0.299 nan 8.190 nan 0.000 0.445 78 K N 0.317 120.702 120.400 -0.026 0.000 2.147 78 K HA -0.072 4.248 4.320 0.000 0.000 0.205 78 K C 2.182 178.712 176.600 -0.117 0.000 1.049 78 K CA 1.320 57.580 56.287 -0.044 0.000 0.936 78 K CB -0.414 32.089 32.500 0.006 0.000 0.722 78 K HN 0.485 nan 8.250 nan 0.000 0.446 79 A N 1.662 124.335 122.820 -0.245 0.000 2.125 79 A HA -0.177 4.143 4.320 0.000 0.000 0.219 79 A C 0.627 178.008 177.584 -0.338 0.000 1.156 79 A CA 0.954 52.776 52.037 -0.359 0.000 0.671 79 A CB -0.627 17.891 19.000 -0.804 0.000 0.794 79 A HN 0.556 nan 8.150 nan 0.000 0.459 80 N N -1.379 117.136 118.700 -0.307 0.000 2.671 80 N HA -0.146 4.594 4.740 0.000 0.000 0.261 80 N C -0.717 174.625 175.510 -0.280 0.000 1.053 80 N CA 0.555 53.468 53.050 -0.228 0.000 0.732 80 N CB -1.491 36.915 38.487 -0.135 0.000 0.887 80 N HN 0.518 nan 8.380 nan 0.000 0.546 81 I N 0.187 120.503 120.570 -0.423 0.000 2.440 81 I HA 0.128 4.298 4.170 0.000 0.000 0.294 81 I C 0.653 176.657 176.117 -0.189 0.000 0.995 81 I CA -0.682 60.399 61.300 -0.365 0.000 1.306 81 I CB 0.867 38.491 38.000 -0.627 0.000 1.407 81 I HN 0.268 nan 8.210 nan 0.000 0.501 82 D N 4.986 125.319 120.400 -0.112 0.000 2.338 82 D HA 0.055 4.695 4.640 0.000 0.000 0.255 82 D C 1.050 177.338 176.300 -0.019 0.000 1.237 82 D CA -0.320 53.648 54.000 -0.054 0.000 0.883 82 D CB 1.357 42.133 40.800 -0.040 0.000 1.087 82 D HN 0.353 nan 8.370 nan 0.000 0.485 83 V N 2.008 121.922 119.914 -0.000 0.000 2.720 83 V HA -0.151 3.969 4.120 0.000 0.000 0.256 83 V C 1.767 177.883 176.094 0.036 0.000 1.082 83 V CA 1.489 63.812 62.300 0.038 0.000 1.101 83 V CB -0.682 31.154 31.823 0.023 0.000 0.693 83 V HN 0.406 nan 8.190 nan 0.000 0.479 84 S N 0.149 115.852 115.700 0.004 0.000 2.447 84 S HA -0.081 4.389 4.470 0.000 0.000 0.233 84 S C 1.092 175.758 174.600 0.110 0.000 1.006 84 S CA 1.271 59.496 58.200 0.042 0.000 0.957 84 S CB -0.451 62.751 63.200 0.003 0.000 0.773 84 S HN 0.764 nan 8.310 nan 0.000 0.507 85 D N 1.105 121.544 120.400 0.065 0.000 2.564 85 D HA 0.229 4.869 4.640 0.000 0.000 0.226 85 D C 0.974 177.317 176.300 0.072 0.000 1.149 85 D CA -0.224 53.810 54.000 0.057 0.000 0.994 85 D CB 0.618 41.432 40.800 0.023 0.000 1.029 85 D HN 0.026 nan 8.370 nan 0.000 0.517 86 Q N 2.780 122.637 119.800 0.095 0.000 2.077 86 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 86 Q C 1.488 177.536 176.000 0.080 0.000 0.989 86 Q CA 1.799 57.662 55.803 0.099 0.000 0.853 86 Q CB 0.198 28.987 28.738 0.085 0.000 0.907 86 Q HN 0.327 nan 8.270 nan 0.000 0.418 87 K N -0.592 119.843 120.400 0.057 0.000 2.097 87 K HA -0.109 4.211 4.320 0.000 0.000 0.206 87 K C 2.026 178.664 176.600 0.064 0.000 1.049 87 K CA 1.074 57.392 56.287 0.051 0.000 0.933 87 K CB -0.255 32.266 32.500 0.034 0.000 0.717 87 K HN 0.299 nan 8.250 nan 0.000 0.442 88 A N 1.123 123.977 122.820 0.056 0.000 1.930 88 A HA -0.098 4.222 4.320 0.000 0.000 0.217 88 A C 2.378 180.020 177.584 0.095 0.000 1.175 88 A CA 1.167 53.236 52.037 0.054 0.000 0.627 88 A CB -0.542 18.466 19.000 0.012 0.000 0.815 88 A HN 0.054 nan 8.150 nan 0.000 0.443 89 V N 0.789 120.771 119.914 0.113 0.000 2.255 89 V HA -0.268 3.852 4.120 0.000 0.000 0.247 89 V C 2.205 178.463 176.094 0.273 0.000 1.051 89 V CA 2.402 64.832 62.300 0.216 0.000 1.018 89 V CB -0.779 31.186 31.823 0.236 0.000 0.641 89 V HN 0.519 nan 8.190 nan 0.000 0.445 90 D N -0.171 120.331 120.400 0.171 0.000 2.117 90 D HA -0.148 4.492 4.640 0.000 0.000 0.197 90 D C 1.922 178.291 176.300 0.114 0.000 0.987 90 D CA 1.339 55.417 54.000 0.130 0.000 0.829 90 D CB -0.399 40.448 40.800 0.079 0.000 0.961 90 D HN 0.415 nan 8.370 nan 0.000 0.460 91 D N -0.063 120.401 120.400 0.107 0.000 2.117 91 D HA -0.132 4.508 4.640 0.000 0.000 0.197 91 D C 1.836 178.189 176.300 0.087 0.000 0.987 91 D CA 0.321 54.365 54.000 0.073 0.000 0.829 91 D CB -0.487 40.350 40.800 0.061 0.000 0.961 91 D HN 0.182 nan 8.370 nan 0.000 0.460 92 F N 1.480 121.443 119.950 0.021 0.000 2.069 92 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 92 F C 2.128 177.963 175.800 0.057 0.000 1.113 92 F CA 1.336 59.347 58.000 0.019 0.000 1.214 92 F CB -0.353 38.633 39.000 -0.024 0.000 0.978 92 F HN -0.115 nan 8.300 nan 0.000 0.474 93 L N 0.010 121.321 121.223 0.146 0.000 2.012 93 L HA -0.259 4.081 4.340 0.000 0.000 0.210 93 L C 2.537 179.354 176.870 -0.088 0.000 1.073 93 L CA 1.583 56.440 54.840 0.028 0.000 0.748 93 L CB -0.828 41.313 42.059 0.137 0.000 0.891 93 L HN 0.213 nan 8.230 nan 0.000 0.431 94 I N -0.099 120.444 120.570 -0.045 0.000 2.163 94 I HA -0.339 3.831 4.170 0.000 0.000 0.243 94 I C 2.889 178.946 176.117 -0.100 0.000 1.085 94 I CA 1.751 63.018 61.300 -0.055 0.000 1.347 94 I CB -0.390 37.597 38.000 -0.023 0.000 1.044 94 I HN 0.401 nan 8.210 nan 0.000 0.408 95 S N 1.072 116.690 115.700 -0.137 0.000 2.383 95 S HA -0.222 4.248 4.470 0.000 0.000 0.229 95 S C 2.025 176.498 174.600 -0.211 0.000 1.030 95 S CA 1.126 59.230 58.200 -0.160 0.000 1.002 95 S CB -0.748 62.355 63.200 -0.162 0.000 0.829 95 S HN 0.340 nan 8.310 nan 0.000 0.467 96 L N 2.113 123.144 121.223 -0.319 0.000 2.093 96 L HA 0.028 4.368 4.340 0.000 0.000 0.208 96 L C 2.166 178.945 176.870 -0.152 0.000 1.085 96 L CA 2.253 56.919 54.840 -0.289 0.000 0.755 96 L CB -0.863 40.958 42.059 -0.398 0.000 0.904 96 L HN 0.452 nan 8.230 nan 0.000 0.435 97 D N -1.149 119.179 120.400 -0.120 0.000 2.091 97 D HA -0.029 4.611 4.640 0.000 0.000 0.199 97 D C 1.646 177.908 176.300 -0.064 0.000 0.980 97 D CA 1.494 55.449 54.000 -0.075 0.000 0.831 97 D CB -0.062 40.703 40.800 -0.058 0.000 0.987 97 D HN 0.371 nan 8.370 nan 0.000 0.460 98 G N -0.140 108.620 108.800 -0.066 0.000 2.155 98 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 98 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 98 G C 0.467 175.343 174.900 -0.040 0.000 0.983 98 G CA 1.123 46.191 45.100 -0.053 0.000 0.676 98 G HN 0.769 nan 8.290 nan 0.000 0.528 99 T N -3.945 110.588 114.554 -0.036 0.000 2.942 99 T HA 0.827 5.177 4.350 0.000 0.000 0.289 99 T C 1.328 176.014 174.700 -0.024 0.000 1.044 99 T CA 0.268 62.352 62.100 -0.028 0.000 1.023 99 T CB 1.946 70.798 68.868 -0.027 0.000 1.123 99 T HN 1.274 nan 8.240 nan 0.000 0.512 100 A N 0.928 123.737 122.820 -0.018 0.000 2.016 100 A HA 0.107 4.427 4.320 0.000 0.000 0.217 100 A C 1.657 179.234 177.584 -0.011 0.000 1.162 100 A CA 1.018 53.047 52.037 -0.013 0.000 0.662 100 A CB -0.957 18.040 19.000 -0.006 0.000 0.812 100 A HN 0.986 nan 8.150 nan 0.000 0.450 101 N N -1.787 116.905 118.700 -0.014 0.000 2.282 101 N HA 0.177 4.917 4.740 0.000 0.000 0.240 101 N C -0.324 175.174 175.510 -0.019 0.000 1.182 101 N CA -0.111 52.930 53.050 -0.014 0.000 0.874 101 N CB 0.075 38.553 38.487 -0.016 0.000 1.126 101 N HN 0.204 nan 8.380 nan 0.000 0.516 102 K N 0.124 120.511 120.400 -0.023 0.000 3.020 102 K HA -0.199 4.121 4.320 0.000 0.000 0.266 102 K C 0.648 177.232 176.600 -0.027 0.000 1.067 102 K CA 0.890 57.161 56.287 -0.027 0.000 0.780 102 K CB -1.823 30.661 32.500 -0.026 0.000 1.220 102 K HN 0.589 nan 8.250 nan 0.000 0.483 103 S N -0.390 115.295 115.700 -0.025 0.000 2.607 103 S HA -0.038 4.432 4.470 0.000 0.000 0.224 103 S C 1.584 176.169 174.600 -0.025 0.000 0.969 103 S CA 0.308 58.494 58.200 -0.024 0.000 0.927 103 S CB 0.342 63.529 63.200 -0.022 0.000 0.772 103 S HN 0.266 nan 8.310 nan 0.000 0.533 104 K N 1.720 122.103 120.400 -0.029 0.000 2.078 104 K HA 0.250 4.570 4.320 0.000 0.000 0.203 104 K C 1.757 178.338 176.600 -0.032 0.000 1.043 104 K CA 0.936 57.204 56.287 -0.032 0.000 0.960 104 K CB -0.378 32.100 32.500 -0.036 0.000 0.761 104 K HN 0.446 nan 8.250 nan 0.000 0.448 105 L N -0.410 120.794 121.223 -0.032 0.000 2.354 105 L HA 0.191 4.531 4.340 0.000 0.000 0.212 105 L C 0.549 177.403 176.870 -0.027 0.000 1.091 105 L CA 0.324 55.147 54.840 -0.029 0.000 0.828 105 L CB 0.123 42.163 42.059 -0.032 0.000 0.973 105 L HN 0.391 nan 8.230 nan 0.000 0.461 106 G N -0.457 108.327 108.800 -0.028 0.000 3.209 106 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 106 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 106 G C 0.523 175.400 174.900 -0.037 0.000 1.065 106 G CA -0.337 44.745 45.100 -0.030 0.000 0.812 106 G HN 0.152 nan 8.290 nan 0.000 0.573 107 A N 2.190 124.988 122.820 -0.037 0.000 1.978 107 A HA -0.113 4.207 4.320 0.000 0.000 0.220 107 A C 2.330 179.883 177.584 -0.052 0.000 1.170 107 A CA 2.398 54.411 52.037 -0.040 0.000 0.636 107 A CB -0.422 18.557 19.000 -0.035 0.000 0.810 107 A HN 1.566 nan 8.150 nan 0.000 0.448 108 N N 1.000 119.664 118.700 -0.059 0.000 2.216 108 N HA -0.001 4.739 4.740 0.000 0.000 0.183 108 N C 1.611 177.072 175.510 -0.082 0.000 1.017 108 N CA 1.781 54.786 53.050 -0.075 0.000 0.861 108 N CB -0.934 37.502 38.487 -0.086 0.000 0.986 108 N HN 0.368 nan 8.380 nan 0.000 0.428 109 A N 1.197 123.975 122.820 -0.071 0.000 1.873 109 A HA 0.098 4.418 4.320 0.000 0.000 0.215 109 A C 2.388 179.932 177.584 -0.066 0.000 1.186 109 A CA 0.864 52.858 52.037 -0.072 0.000 0.616 109 A CB -0.715 18.252 19.000 -0.056 0.000 0.823 109 A HN 0.253 nan 8.150 nan 0.000 0.442 110 I N -0.835 119.704 120.570 -0.051 0.000 2.202 110 I HA -0.208 3.962 4.170 0.000 0.000 0.242 110 I C 2.434 178.518 176.117 -0.054 0.000 1.091 110 I CA 1.158 62.434 61.300 -0.039 0.000 1.368 110 I CB -0.256 37.729 38.000 -0.025 0.000 1.058 110 I HN 0.393 nan 8.210 nan 0.000 0.410 111 L N 1.234 122.416 121.223 -0.068 0.000 2.012 111 L HA -0.130 4.210 4.340 0.000 0.000 0.210 111 L C 2.367 179.164 176.870 -0.121 0.000 1.073 111 L CA 2.299 57.084 54.840 -0.093 0.000 0.748 111 L CB -1.228 40.775 42.059 -0.093 0.000 0.891 111 L HN 0.220 nan 8.230 nan 0.000 0.431 112 G N -0.939 107.792 108.800 -0.115 0.000 2.476 112 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 112 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 112 G C 1.499 176.325 174.900 -0.124 0.000 1.164 112 G CA 1.407 46.435 45.100 -0.120 0.000 0.768 112 G HN 0.368 nan 8.290 nan 0.000 0.560 113 V N 0.611 120.448 119.914 -0.129 0.000 2.358 113 V HA -0.158 3.962 4.120 0.000 0.000 0.246 113 V C 2.982 178.996 176.094 -0.134 0.000 1.047 113 V CA 2.152 64.348 62.300 -0.174 0.000 1.035 113 V CB -0.499 31.179 31.823 -0.243 0.000 0.658 113 V HN 0.489 nan 8.190 nan 0.000 0.452 114 S N -0.231 115.420 115.700 -0.082 0.000 2.370 114 S HA -0.137 4.333 4.470 0.000 0.000 0.226 114 S C 1.895 176.453 174.600 -0.071 0.000 1.033 114 S CA 1.682 59.858 58.200 -0.039 0.000 1.011 114 S CB -0.274 62.901 63.200 -0.040 0.000 0.852 114 S HN 0.531 nan 8.310 nan 0.000 0.457 115 L N 0.735 121.858 121.223 -0.167 0.000 2.131 115 L HA 0.085 4.425 4.340 0.000 0.000 0.206 115 L C 2.979 179.810 176.870 -0.065 0.000 1.087 115 L CA 0.976 55.657 54.840 -0.265 0.000 0.767 115 L CB -0.808 40.897 42.059 -0.591 0.000 0.917 115 L HN 0.383 nan 8.230 nan 0.000 0.441 116 A N 0.560 123.352 122.820 -0.046 0.000 1.933 116 A HA -0.174 4.146 4.320 0.000 0.000 0.218 116 A C 2.568 180.163 177.584 0.018 0.000 1.175 116 A CA 1.739 53.794 52.037 0.030 0.000 0.628 116 A CB -0.621 18.386 19.000 0.011 0.000 0.814 116 A HN 0.385 nan 8.150 nan 0.000 0.444 117 A N 0.390 123.203 122.820 -0.012 0.000 1.908 117 A HA -0.141 4.179 4.320 0.000 0.000 0.218 117 A C 2.535 180.123 177.584 0.008 0.000 1.181 117 A CA 2.509 54.549 52.037 0.005 0.000 0.627 117 A CB -1.015 18.026 19.000 0.070 0.000 0.818 117 A HN 1.067 nan 8.150 nan 0.000 0.445 118 S N -0.326 115.429 115.700 0.092 0.000 2.383 118 S HA -0.169 4.301 4.470 0.000 0.000 0.227 118 S C 2.023 176.689 174.600 0.110 0.000 1.026 118 S CA 1.176 59.503 58.200 0.211 0.000 0.981 118 S CB -0.440 62.959 63.200 0.333 0.000 0.818 118 S HN 0.612 nan 8.310 nan 0.000 0.472 119 R N 1.281 121.822 120.500 0.069 0.000 2.075 119 R HA 0.110 4.450 4.340 0.000 0.000 0.232 119 R C 2.804 178.802 176.300 -0.503 0.000 1.126 119 R CA 1.290 57.378 56.100 -0.020 0.000 0.963 119 R CB -0.786 29.627 30.300 0.188 0.000 0.858 119 R HN 0.579 nan 8.270 nan 0.000 0.435 120 A N 1.125 123.514 122.820 -0.718 0.000 1.933 120 A HA -0.099 4.221 4.320 0.000 0.000 0.218 120 A C 2.326 179.508 177.584 -0.670 0.000 1.175 120 A CA 1.653 52.946 52.037 -1.240 0.000 0.628 120 A CB -0.542 18.053 19.000 -0.675 0.000 0.814 120 A HN 0.405 nan 8.150 nan 0.000 0.444 121 A N -0.190 122.377 122.820 -0.422 0.000 1.930 121 A HA 0.213 4.533 4.320 0.000 0.000 0.217 121 A C 2.472 179.703 177.584 -0.588 0.000 1.175 121 A CA 1.860 53.628 52.037 -0.448 0.000 0.627 121 A CB -0.903 17.857 19.000 -0.401 0.000 0.815 121 A HN 0.991 nan 8.150 nan 0.000 0.443 122 A N 0.066 122.550 122.820 -0.560 0.000 1.902 122 A HA 0.148 4.468 4.320 0.000 0.000 0.217 122 A C 2.521 179.958 177.584 -0.245 0.000 1.181 122 A CA 2.101 53.913 52.037 -0.375 0.000 0.623 122 A CB -1.100 17.799 19.000 -0.167 0.000 0.818 122 A HN 1.066 nan 8.150 nan 0.000 0.443 123 A N -0.209 122.455 122.820 -0.260 0.000 1.892 123 A HA -0.268 4.052 4.320 0.000 0.000 0.218 123 A C 2.057 179.589 177.584 -0.087 0.000 1.188 123 A CA 2.097 54.072 52.037 -0.104 0.000 0.631 123 A CB -0.688 18.280 19.000 -0.054 0.000 0.822 123 A HN 0.701 nan 8.150 nan 0.000 0.447 124 E N -0.240 119.866 120.200 -0.156 0.000 2.051 124 E HA -0.208 4.142 4.350 0.000 0.000 0.192 124 E C 1.856 178.397 176.600 -0.098 0.000 0.991 124 E CA 1.478 57.811 56.400 -0.111 0.000 0.799 124 E CB -0.113 29.503 29.700 -0.140 0.000 0.748 124 E HN 0.603 nan 8.360 nan 0.000 0.449 125 K N -0.044 120.272 120.400 -0.140 0.000 2.432 125 K HA -0.011 4.309 4.320 0.000 0.000 0.196 125 K C 0.359 176.915 176.600 -0.075 0.000 1.038 125 K CA 0.371 56.596 56.287 -0.105 0.000 0.986 125 K CB 0.065 32.489 32.500 -0.128 0.000 0.782 125 K HN 0.172 nan 8.250 nan 0.000 0.485 126 N N 0.554 119.209 118.700 -0.076 0.000 2.783 126 N HA -0.135 4.605 4.740 0.000 0.000 0.247 126 N C -1.074 174.400 175.510 -0.060 0.000 1.089 126 N CA 0.968 53.989 53.050 -0.049 0.000 0.690 126 N CB -1.094 37.375 38.487 -0.030 0.000 0.991 126 N HN 0.127 nan 8.380 nan 0.000 0.552 127 V N -3.311 116.550 119.914 -0.088 0.000 3.078 127 V HA 0.792 4.912 4.120 0.000 0.000 0.311 127 V C -2.490 173.501 176.094 -0.171 0.000 1.138 127 V CA -1.872 60.356 62.300 -0.120 0.000 1.007 127 V CB 2.006 33.765 31.823 -0.108 0.000 1.045 127 V HN -0.176 nan 8.190 nan 0.000 0.432 128 P HA 0.204 nan 4.420 nan 0.000 0.269 128 P C 0.700 177.765 177.300 -0.392 0.000 1.215 128 P CA -0.251 62.615 63.100 -0.389 0.000 0.780 128 P CB 0.647 31.857 31.700 -0.816 0.000 0.898 129 L N 3.766 124.863 121.223 -0.210 0.000 2.013 129 L HA -0.234 4.106 4.340 0.000 0.000 0.212 129 L C 2.194 178.993 176.870 -0.118 0.000 1.073 129 L CA 1.935 56.720 54.840 -0.092 0.000 0.753 129 L CB -1.688 40.353 42.059 -0.029 0.000 0.890 129 L HN 0.509 nan 8.230 nan 0.000 0.432 130 Y N -1.145 119.117 120.300 -0.063 0.000 2.207 130 Y HA -0.186 4.364 4.550 0.000 0.000 0.287 130 Y C 2.460 178.384 175.900 0.040 0.000 1.156 130 Y CA 1.631 59.697 58.100 -0.056 0.000 1.182 130 Y CB -1.191 37.208 38.460 -0.102 0.000 0.979 130 Y HN 0.102 nan 8.280 nan 0.000 0.521 131 K N 0.271 120.381 120.400 -0.483 0.000 2.057 131 K HA -0.272 4.048 4.320 0.000 0.000 0.207 131 K C 2.054 178.680 176.600 0.044 0.000 1.049 131 K CA 1.933 58.169 56.287 -0.085 0.000 0.931 131 K CB -0.657 31.699 32.500 -0.241 0.000 0.714 131 K HN 0.578 nan 8.250 nan 0.000 0.440 132 H N 0.608 119.621 119.070 -0.095 0.000 2.319 132 H HA -0.096 4.460 4.556 0.000 0.000 0.299 132 H C 1.808 177.141 175.328 0.008 0.000 1.092 132 H CA 1.679 57.702 56.048 -0.042 0.000 1.302 132 H CB -0.197 29.532 29.762 -0.056 0.000 1.373 132 H HN 0.042 nan 8.280 nan 0.000 0.497 133 L N 0.385 121.557 121.223 -0.086 0.000 2.131 133 L HA -0.013 4.327 4.340 0.000 0.000 0.210 133 L C 2.665 179.513 176.870 -0.037 0.000 1.092 133 L CA 1.653 56.427 54.840 -0.110 0.000 0.759 133 L CB -1.558 40.479 42.059 -0.037 0.000 0.903 133 L HN 0.476 nan 8.230 nan 0.000 0.435 134 A N -0.721 122.126 122.820 0.046 0.000 1.877 134 A HA -0.212 4.108 4.320 0.000 0.000 0.216 134 A C 2.045 179.635 177.584 0.009 0.000 1.186 134 A CA 1.837 53.916 52.037 0.070 0.000 0.620 134 A CB -0.582 18.519 19.000 0.169 0.000 0.822 134 A HN 0.373 nan 8.150 nan 0.000 0.443 135 D N 0.226 120.626 120.400 -0.001 0.000 2.092 135 D HA -0.134 4.506 4.640 0.000 0.000 0.193 135 D C 1.949 178.219 176.300 -0.049 0.000 0.994 135 D CA 1.260 55.254 54.000 -0.011 0.000 0.828 135 D CB -0.484 40.337 40.800 0.034 0.000 0.963 135 D HN 0.432 nan 8.370 nan 0.000 0.450 136 L N 0.760 121.901 121.223 -0.137 0.000 2.187 136 L HA -0.145 4.195 4.340 0.000 0.000 0.213 136 L C 2.195 179.037 176.870 -0.046 0.000 1.100 136 L CA 1.383 56.151 54.840 -0.121 0.000 0.765 136 L CB -0.453 41.475 42.059 -0.218 0.000 0.904 136 L HN 0.084 nan 8.230 nan 0.000 0.437 137 S N -1.758 113.927 115.700 -0.025 0.000 2.556 137 S HA 0.062 4.532 4.470 0.000 0.000 0.216 137 S C 0.834 175.444 174.600 0.016 0.000 0.970 137 S CA -0.370 57.841 58.200 0.018 0.000 0.912 137 S CB 0.096 63.328 63.200 0.054 0.000 0.790 137 S HN 0.332 nan 8.310 nan 0.000 0.504 138 K N 0.951 121.348 120.400 -0.006 0.000 3.117 138 K HA -0.114 4.206 4.320 0.000 0.000 0.269 138 K C -0.612 175.969 176.600 -0.031 0.000 1.098 138 K CA 0.535 56.813 56.287 -0.015 0.000 0.785 138 K CB -2.301 30.193 32.500 -0.009 0.000 1.242 138 K HN 0.422 nan 8.250 nan 0.000 0.491 139 S N 0.706 116.382 115.700 -0.039 0.000 2.601 139 S HA 0.215 4.685 4.470 0.000 0.000 0.271 139 S C 0.346 174.873 174.600 -0.122 0.000 1.305 139 S CA -0.753 57.400 58.200 -0.079 0.000 1.022 139 S CB 1.114 64.279 63.200 -0.058 0.000 0.940 139 S HN 0.136 nan 8.310 nan 0.000 0.525 140 K N 1.324 121.631 120.400 -0.155 0.000 2.436 140 K HA 0.113 4.433 4.320 0.000 0.000 0.275 140 K C 0.953 177.374 176.600 -0.299 0.000 0.999 140 K CA 0.216 56.395 56.287 -0.181 0.000 0.980 140 K CB 0.341 32.740 32.500 -0.167 0.000 0.919 140 K HN 0.759 nan 8.250 nan 0.000 0.484 141 T N -2.439 111.914 114.554 -0.336 0.000 3.231 141 T HA 0.107 4.457 4.350 0.000 0.000 0.292 141 T C -0.371 174.067 174.700 -0.436 0.000 1.001 141 T CA -0.616 61.086 62.100 -0.663 0.000 0.920 141 T CB -0.010 68.536 68.868 -0.536 0.000 1.140 141 T HN 0.334 nan 8.240 nan 0.000 0.525 142 S N 1.992 117.552 115.700 -0.234 0.000 2.524 142 S HA 0.658 5.128 4.470 0.000 0.000 0.227 142 S C -2.688 171.868 174.600 -0.074 0.000 1.304 142 S CA -0.954 57.185 58.200 -0.101 0.000 1.185 142 S CB 1.196 64.362 63.200 -0.058 0.000 1.104 142 S HN 0.355 nan 8.310 nan 0.000 0.475 143 P HA 0.539 nan 4.420 nan 0.000 0.314 143 P C -1.046 176.212 177.300 -0.069 0.000 1.306 143 P CA -0.753 62.346 63.100 -0.002 0.000 0.782 143 P CB 0.585 32.319 31.700 0.058 0.000 1.337 144 Y N -1.400 118.908 120.300 0.013 0.000 2.316 144 Y HA 0.367 4.917 4.550 0.000 0.000 0.324 144 Y C 0.533 176.430 175.900 -0.006 0.000 1.267 144 Y CA -0.234 57.867 58.100 0.002 0.000 1.311 144 Y CB 0.993 39.447 38.460 -0.011 0.000 1.267 144 Y HN -0.100 nan 8.280 nan 0.000 0.516 145 V N 4.409 124.407 119.914 0.140 0.000 2.448 145 V HA 0.318 4.438 4.120 0.000 0.000 0.295 145 V C -0.377 175.767 176.094 0.082 0.000 1.025 145 V CA -0.980 61.372 62.300 0.087 0.000 0.859 145 V CB 1.326 33.170 31.823 0.035 0.000 0.988 145 V HN 0.526 nan 8.190 nan 0.000 0.431 146 L N 8.136 129.428 121.223 0.115 0.000 2.312 146 L HA 0.490 4.830 4.340 0.000 0.000 0.281 146 L C -2.049 174.948 176.870 0.212 0.000 1.070 146 L CA -1.443 53.472 54.840 0.125 0.000 0.805 146 L CB 1.811 43.977 42.059 0.178 0.000 1.174 146 L HN 0.440 nan 8.230 nan 0.000 0.434 147 P HA 0.140 nan 4.420 nan 0.000 0.281 147 P C -0.777 176.765 177.300 0.403 0.000 1.249 147 P CA -0.417 62.816 63.100 0.223 0.000 0.810 147 P CB 1.523 33.335 31.700 0.187 0.000 1.008 148 V N 4.376 124.388 119.914 0.164 0.000 2.508 148 V HA 0.180 4.300 4.120 0.000 0.000 0.281 148 V C -1.721 174.503 176.094 0.217 0.000 1.041 148 V CA -1.334 61.058 62.300 0.153 0.000 1.016 148 V CB 0.569 32.323 31.823 -0.114 0.000 0.984 148 V HN 0.595 nan 8.190 nan 0.000 0.478 149 P HA 0.301 nan 4.420 nan 0.000 0.293 149 P C -1.008 176.271 177.300 -0.035 0.000 1.300 149 P CA -0.423 62.771 63.100 0.157 0.000 0.792 149 P CB 0.625 32.397 31.700 0.120 0.000 0.925 150 F N 3.443 123.353 119.950 -0.067 0.000 2.368 150 F HA 0.289 4.816 4.527 -0.000 0.000 0.362 150 F C 0.670 176.413 175.800 -0.095 0.000 1.137 150 F CA -0.269 57.669 58.000 -0.105 0.000 1.161 150 F CB 0.307 39.235 39.000 -0.121 0.000 1.265 150 F HN 0.041 nan 8.300 nan 0.000 0.530 151 L N 4.017 125.228 121.223 -0.019 0.000 2.265 151 L HA 0.257 4.597 4.340 0.000 0.000 0.288 151 L C 0.651 177.525 176.870 0.007 0.000 1.058 151 L CA -0.445 54.371 54.840 -0.040 0.000 0.809 151 L CB 0.532 42.527 42.059 -0.106 0.000 1.179 151 L HN 0.530 nan 8.230 nan 0.000 0.429 152 N N 2.596 121.308 118.700 0.021 0.000 2.483 152 N HA 0.068 4.808 4.740 0.000 0.000 0.264 152 N C 0.451 176.016 175.510 0.091 0.000 1.197 152 N CA 0.001 53.098 53.050 0.078 0.000 0.927 152 N CB 1.560 40.109 38.487 0.103 0.000 1.065 152 N HN 0.569 nan 8.380 nan 0.000 0.461 153 V N 1.949 121.954 119.914 0.151 0.000 3.431 153 V HA 0.432 4.553 4.120 0.000 0.000 0.255 153 V C 0.300 176.495 176.094 0.168 0.000 1.403 153 V CA -0.098 62.329 62.300 0.212 0.000 1.101 153 V CB 0.076 32.016 31.823 0.196 0.000 0.891 153 V HN 0.505 nan 8.190 nan 0.000 0.446 154 L N 1.247 122.565 121.223 0.158 0.000 2.513 154 L HA 0.637 4.977 4.340 0.000 0.000 0.261 154 L C -1.751 175.237 176.870 0.196 0.000 0.945 154 L CA -0.311 54.583 54.840 0.090 0.000 0.848 154 L CB 2.507 44.532 42.059 -0.056 0.000 1.334 154 L HN 0.338 nan 8.230 nan 0.000 0.407 155 N N 2.282 121.068 118.700 0.143 0.000 2.319 155 N HA 0.819 5.559 4.740 0.000 0.000 0.305 155 N C -0.489 175.136 175.510 0.192 0.000 1.103 155 N CA -0.543 52.639 53.050 0.221 0.000 0.815 155 N CB 2.178 40.779 38.487 0.190 0.000 1.288 155 N HN 0.698 nan 8.380 nan 0.000 0.493 156 G N -0.619 108.335 108.800 0.257 0.000 3.247 156 G HA2 0.731 4.691 3.960 0.000 0.000 0.226 156 G HA3 0.731 4.691 3.960 0.000 0.000 0.226 156 G C 0.224 175.224 174.900 0.167 0.000 1.220 156 G CA -0.211 44.996 45.100 0.179 0.000 0.875 156 G HN 0.802 nan 8.290 nan 0.000 0.606 157 G N -0.402 108.492 108.800 0.157 0.000 2.582 157 G HA2 -0.238 3.722 3.960 0.000 0.000 0.288 157 G HA3 -0.238 3.722 3.960 0.000 0.000 0.288 157 G C 1.453 176.428 174.900 0.124 0.000 1.247 157 G CA 0.993 46.237 45.100 0.239 0.000 0.972 157 G HN 1.462 nan 8.290 nan 0.000 0.557 158 S N -0.005 115.765 115.700 0.116 0.000 2.465 158 S HA -0.071 4.399 4.470 0.000 0.000 0.241 158 S C 1.483 176.075 174.600 -0.013 0.000 1.000 158 S CA 1.818 60.021 58.200 0.006 0.000 0.964 158 S CB -0.309 62.828 63.200 -0.105 0.000 0.763 158 S HN 0.607 nan 8.310 nan 0.000 0.512 159 H N 0.266 119.400 119.070 0.106 0.000 2.536 159 H HA 0.546 5.102 4.556 0.000 0.000 0.276 159 H C 0.416 175.768 175.328 0.041 0.000 1.019 159 H CA -0.073 56.017 56.048 0.069 0.000 1.159 159 H CB 0.241 30.049 29.762 0.077 0.000 1.373 159 H HN 0.335 nan 8.280 nan 0.000 0.584 160 A N -0.065 122.822 122.820 0.111 0.000 2.610 160 A HA 0.594 4.914 4.320 0.000 0.000 0.291 160 A C 0.077 177.656 177.584 -0.009 0.000 1.086 160 A CA -0.295 51.768 52.037 0.044 0.000 0.677 160 A CB 0.577 19.596 19.000 0.031 0.000 1.278 160 A HN 0.257 nan 8.150 nan 0.000 0.414 161 G N -0.989 107.796 108.800 -0.026 0.000 2.525 161 G HA2 0.774 4.734 3.960 0.000 0.000 0.287 161 G HA3 0.774 4.734 3.960 0.000 0.000 0.287 161 G C 0.665 175.527 174.900 -0.064 0.000 1.350 161 G CA 0.100 45.173 45.100 -0.045 0.000 1.039 161 G HN 2.531 nan 8.290 nan 0.000 0.513 162 G N -2.540 106.220 108.800 -0.066 0.000 2.712 162 G HA2 0.362 4.322 3.960 0.000 0.000 0.683 162 G HA3 0.362 4.322 3.960 0.000 0.000 0.683 162 G C 0.729 175.571 174.900 -0.097 0.000 1.320 162 G CA 0.340 45.400 45.100 -0.067 0.000 0.847 162 G HN 1.739 nan 8.290 nan 0.000 0.553 163 A N -0.629 122.140 122.820 -0.086 0.000 2.095 163 A HA 0.568 4.888 4.320 0.000 0.000 0.212 163 A C 1.531 179.044 177.584 -0.118 0.000 1.162 163 A CA 1.406 53.376 52.037 -0.112 0.000 0.753 163 A CB -0.074 18.883 19.000 -0.071 0.000 0.840 163 A HN 2.096 nan 8.150 nan 0.000 0.468 164 L N 0.754 121.932 121.223 -0.074 0.000 2.700 164 L HA 0.123 4.463 4.340 0.000 0.000 0.276 164 L C 1.275 178.148 176.870 0.005 0.000 1.200 164 L CA 0.658 55.484 54.840 -0.024 0.000 0.951 164 L CB 0.223 42.276 42.059 -0.010 0.000 1.226 164 L HN 0.241 nan 8.230 nan 0.000 0.489 165 A N 6.125 128.948 122.820 0.004 0.000 2.030 165 A HA 0.215 4.535 4.320 0.000 0.000 0.215 165 A C 0.900 178.588 177.584 0.172 0.000 1.164 165 A CA 0.067 52.170 52.037 0.110 0.000 0.697 165 A CB -0.317 18.508 19.000 -0.292 0.000 0.827 165 A HN 0.642 nan 8.150 nan 0.000 0.457 166 L N 0.601 121.906 121.223 0.137 0.000 2.455 166 L HA 0.053 4.393 4.340 0.000 0.000 0.272 166 L C 1.513 178.490 176.870 0.178 0.000 1.174 166 L CA -0.081 54.843 54.840 0.141 0.000 0.869 166 L CB 0.678 42.760 42.059 0.038 0.000 1.130 166 L HN 0.530 nan 8.230 nan 0.000 0.474 167 Q N 2.391 122.252 119.800 0.101 0.000 2.137 167 Q HA 0.011 4.351 4.340 0.000 0.000 0.198 167 Q C -0.291 175.798 176.000 0.148 0.000 0.960 167 Q CA 1.002 56.883 55.803 0.130 0.000 0.847 167 Q CB 0.550 29.335 28.738 0.079 0.000 0.915 167 Q HN 0.691 nan 8.270 nan 0.000 0.448 168 E N -0.634 119.546 120.200 -0.034 0.000 2.292 168 E HA 0.357 4.707 4.350 0.000 0.000 0.272 168 E C -1.658 174.828 176.600 -0.190 0.000 0.881 168 E CA -0.531 55.892 56.400 0.039 0.000 0.754 168 E CB 1.698 31.427 29.700 0.048 0.000 1.201 168 E HN -0.007 nan 8.360 nan 0.000 0.425 169 F N 2.054 122.021 119.950 0.028 0.000 2.467 169 F HA 0.499 5.026 4.527 0.000 0.000 0.336 169 F C -0.032 175.783 175.800 0.025 0.000 1.123 169 F CA -0.483 57.521 58.000 0.006 0.000 0.964 169 F CB 1.249 40.236 39.000 -0.021 0.000 1.136 169 F HN 0.217 nan 8.300 nan 0.000 0.447 170 M N 4.642 124.321 119.600 0.132 0.000 2.662 170 M HA 0.659 5.139 4.480 0.000 0.000 0.310 170 M C -0.732 175.600 176.300 0.052 0.000 1.204 170 M CA -0.906 54.460 55.300 0.111 0.000 0.891 170 M CB 2.855 35.553 32.600 0.162 0.000 1.732 170 M HN 0.498 nan 8.290 nan 0.000 0.467 171 I N -0.647 119.910 120.570 -0.021 0.000 2.603 171 I HA 0.978 5.148 4.170 0.000 0.000 0.300 171 I C -0.958 174.984 176.117 -0.291 0.000 1.017 171 I CA -0.895 60.343 61.300 -0.103 0.000 1.098 171 I CB 2.035 40.003 38.000 -0.054 0.000 1.279 171 I HN 0.688 nan 8.210 nan 0.000 0.437 172 A N 5.078 127.650 122.820 -0.414 0.000 2.411 172 A HA 0.729 5.049 4.320 0.000 0.000 0.285 172 A C -2.734 174.619 177.584 -0.385 0.000 1.129 172 A CA -1.447 50.178 52.037 -0.686 0.000 0.736 172 A CB 0.927 19.084 19.000 -1.406 0.000 1.186 172 A HN 0.581 nan 8.150 nan 0.000 0.445 173 P HA 0.111 nan 4.420 nan 0.000 0.230 173 P C 1.206 178.503 177.300 -0.005 0.000 1.791 173 P CA 0.162 63.182 63.100 -0.133 0.000 1.020 173 P CB -0.093 31.505 31.700 -0.170 0.000 1.977 174 T N -2.407 112.122 114.554 -0.042 0.000 2.915 174 T HA -0.091 4.259 4.350 0.000 0.000 0.269 174 T C 2.008 176.791 174.700 0.139 0.000 1.071 174 T CA 1.347 63.474 62.100 0.045 0.000 1.132 174 T CB -0.939 67.949 68.868 0.033 0.000 0.878 174 T HN 0.240 nan 8.240 nan 0.000 0.479 175 G N 1.242 110.099 108.800 0.095 0.000 2.534 175 G HA2 0.396 4.356 3.960 0.000 0.000 0.217 175 G HA3 0.396 4.356 3.960 0.000 0.000 0.217 175 G C 0.711 175.671 174.900 0.100 0.000 1.128 175 G CA 0.157 45.311 45.100 0.090 0.000 0.784 175 G HN 0.878 nan 8.290 nan 0.000 0.542 176 A N -0.035 122.848 122.820 0.105 0.000 2.386 176 A HA 0.535 4.855 4.320 0.000 0.000 0.246 176 A C 1.323 178.960 177.584 0.088 0.000 1.089 176 A CA -0.074 51.953 52.037 -0.016 0.000 0.790 176 A CB 0.606 19.452 19.000 -0.258 0.000 1.042 176 A HN 0.093 nan 8.150 nan 0.000 0.497 177 K N -0.295 120.089 120.400 -0.026 0.000 2.354 177 K HA 0.122 4.442 4.320 0.000 0.000 0.194 177 K C 0.461 177.037 176.600 -0.041 0.000 1.045 177 K CA 1.241 57.562 56.287 0.056 0.000 1.026 177 K CB -0.006 32.513 32.500 0.031 0.000 0.866 177 K HN 0.931 nan 8.250 nan 0.000 0.530 178 T N -3.648 110.694 114.554 -0.352 0.000 2.864 178 T HA 0.340 4.690 4.350 0.000 0.000 0.299 178 T C 0.586 174.768 174.700 -0.865 0.000 1.166 178 T CA -0.835 61.037 62.100 -0.379 0.000 1.007 178 T CB 0.826 69.605 68.868 -0.149 0.000 1.219 178 T HN -0.095 nan 8.240 nan 0.000 0.506 179 F N 1.701 121.263 119.950 -0.646 0.000 2.102 179 F HA 0.092 4.619 4.527 -0.000 0.000 0.298 179 F C 2.610 178.195 175.800 -0.358 0.000 1.105 179 F CA 2.159 59.847 58.000 -0.521 0.000 1.239 179 F CB -0.776 38.154 39.000 -0.116 0.000 0.991 179 F HN 0.809 nan 8.300 nan 0.000 0.474 180 A N -0.145 122.578 122.820 -0.161 0.000 1.908 180 A HA -0.280 4.040 4.320 0.000 0.000 0.218 180 A C 2.246 179.654 177.584 -0.293 0.000 1.181 180 A CA 1.958 53.890 52.037 -0.175 0.000 0.627 180 A CB -1.073 17.894 19.000 -0.056 0.000 0.818 180 A HN 0.603 nan 8.150 nan 0.000 0.445 181 E N -0.160 119.849 120.200 -0.318 0.000 2.072 181 E HA -0.106 4.244 4.350 0.000 0.000 0.191 181 E C 2.157 178.522 176.600 -0.391 0.000 0.985 181 E CA 1.012 57.234 56.400 -0.296 0.000 0.801 181 E CB -0.286 29.261 29.700 -0.255 0.000 0.750 181 E HN 0.515 nan 8.360 nan 0.000 0.452 182 A N 1.208 123.682 122.820 -0.578 0.000 1.908 182 A HA -0.191 4.129 4.320 0.000 0.000 0.218 182 A C 2.149 179.439 177.584 -0.491 0.000 1.181 182 A CA 1.428 53.144 52.037 -0.534 0.000 0.627 182 A CB -0.695 17.928 19.000 -0.628 0.000 0.818 182 A HN 0.395 nan 8.150 nan 0.000 0.445 183 L N -0.149 120.698 121.223 -0.625 0.000 2.056 183 L HA -0.090 4.250 4.340 0.000 0.000 0.207 183 L C 2.456 179.166 176.870 -0.266 0.000 1.078 183 L CA 2.330 56.895 54.840 -0.459 0.000 0.749 183 L CB -0.680 41.087 42.059 -0.488 0.000 0.901 183 L HN 0.513 nan 8.230 nan 0.000 0.433 184 R N -0.338 120.018 120.500 -0.239 0.000 2.070 184 R HA -0.170 4.170 4.340 0.000 0.000 0.233 184 R C 2.366 178.582 176.300 -0.140 0.000 1.137 184 R CA 2.192 58.210 56.100 -0.136 0.000 0.945 184 R CB -0.473 29.762 30.300 -0.108 0.000 0.845 184 R HN 0.429 nan 8.270 nan 0.000 0.430 185 I N 0.471 120.885 120.570 -0.260 0.000 2.208 185 I HA -0.209 3.961 4.170 0.000 0.000 0.245 185 I C 2.459 178.435 176.117 -0.235 0.000 1.097 185 I CA 1.579 62.625 61.300 -0.424 0.000 1.363 185 I CB -0.572 37.038 38.000 -0.650 0.000 1.051 185 I HN 0.483 nan 8.210 nan 0.000 0.413 186 G N 0.300 108.970 108.800 -0.216 0.000 2.422 186 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 186 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 186 G C 1.786 176.633 174.900 -0.089 0.000 1.146 186 G CA 1.052 46.060 45.100 -0.152 0.000 0.769 186 G HN 0.518 nan 8.290 nan 0.000 0.547 187 S N 0.710 116.359 115.700 -0.085 0.000 2.383 187 S HA -0.044 4.426 4.470 0.000 0.000 0.227 187 S C 1.950 176.577 174.600 0.045 0.000 1.026 187 S CA 1.488 59.656 58.200 -0.053 0.000 0.981 187 S CB -0.312 62.897 63.200 0.014 0.000 0.818 187 S HN 0.570 nan 8.310 nan 0.000 0.472 188 E N 1.102 121.373 120.200 0.118 0.000 2.077 188 E HA -0.080 4.270 4.350 0.000 0.000 0.193 188 E C 2.140 178.834 176.600 0.156 0.000 0.989 188 E CA 1.306 57.825 56.400 0.199 0.000 0.800 188 E CB -0.452 29.392 29.700 0.241 0.000 0.746 188 E HN 0.408 nan 8.360 nan 0.000 0.452 189 V N 0.829 120.817 119.914 0.123 0.000 2.295 189 V HA -0.290 3.830 4.120 0.000 0.000 0.246 189 V C 2.073 178.208 176.094 0.069 0.000 1.049 189 V CA 1.970 64.330 62.300 0.100 0.000 1.024 189 V CB -0.650 31.221 31.823 0.080 0.000 0.648 189 V HN 0.297 nan 8.190 nan 0.000 0.447 190 Y N 1.187 121.424 120.300 -0.105 0.000 2.081 190 Y HA -0.334 4.216 4.550 0.000 0.000 0.280 190 Y C 2.597 178.403 175.900 -0.157 0.000 1.163 190 Y CA 2.303 60.301 58.100 -0.170 0.000 1.135 190 Y CB -0.673 37.618 38.460 -0.282 0.000 0.970 190 Y HN 0.429 nan 8.280 nan 0.000 0.498 191 H N -0.748 118.329 119.070 0.011 0.000 2.352 191 H HA -0.170 4.386 4.556 0.000 0.000 0.299 191 H C 2.190 177.459 175.328 -0.100 0.000 1.097 191 H CA 1.494 57.493 56.048 -0.082 0.000 1.311 191 H CB -0.206 29.568 29.762 0.020 0.000 1.377 191 H HN 0.376 nan 8.280 nan 0.000 0.504 192 N N 0.492 119.226 118.700 0.057 0.000 2.120 192 N HA -0.139 4.601 4.740 0.000 0.000 0.188 192 N C 1.970 177.460 175.510 -0.034 0.000 1.024 192 N CA 0.827 53.887 53.050 0.017 0.000 0.852 192 N CB -0.207 38.298 38.487 0.029 0.000 1.003 192 N HN 0.182 nan 8.380 nan 0.000 0.424 193 L N 2.227 123.405 121.223 -0.075 0.000 2.012 193 L HA -0.151 4.189 4.340 0.000 0.000 0.210 193 L C 2.247 179.035 176.870 -0.137 0.000 1.073 193 L CA 1.799 56.580 54.840 -0.099 0.000 0.748 193 L CB -0.617 41.376 42.059 -0.111 0.000 0.891 193 L HN 0.005 nan 8.230 nan 0.000 0.431 194 K N -1.243 119.010 120.400 -0.245 0.000 2.063 194 K HA -0.155 4.165 4.320 0.000 0.000 0.208 194 K C 2.110 178.659 176.600 -0.085 0.000 1.048 194 K CA 1.664 57.826 56.287 -0.209 0.000 0.928 194 K CB -0.106 32.199 32.500 -0.326 0.000 0.713 194 K HN 0.376 nan 8.250 nan 0.000 0.442 195 S N 1.055 116.723 115.700 -0.053 0.000 2.356 195 S HA -0.099 4.371 4.470 0.000 0.000 0.223 195 S C 1.839 176.432 174.600 -0.011 0.000 1.032 195 S CA 1.080 59.267 58.200 -0.021 0.000 1.005 195 S CB -0.222 62.971 63.200 -0.011 0.000 0.867 195 S HN 0.228 nan 8.310 nan 0.000 0.449 196 L N 1.052 122.268 121.223 -0.011 0.000 2.042 196 L HA -0.157 4.183 4.340 0.000 0.000 0.210 196 L C 2.701 179.599 176.870 0.047 0.000 1.076 196 L CA 1.295 56.139 54.840 0.007 0.000 0.749 196 L CB -1.327 40.736 42.059 0.008 0.000 0.893 196 L HN 0.334 nan 8.230 nan 0.000 0.432 197 T N -0.289 114.299 114.554 0.057 0.000 2.622 197 T HA -0.234 4.116 4.350 0.000 0.000 0.266 197 T C 1.915 176.707 174.700 0.154 0.000 1.047 197 T CA 1.533 63.717 62.100 0.141 0.000 1.159 197 T CB -0.152 68.724 68.868 0.014 0.000 0.863 197 T HN 0.277 nan 8.240 nan 0.000 0.422 198 K N 0.888 121.323 120.400 0.059 0.000 2.032 198 K HA -0.083 4.237 4.320 0.000 0.000 0.209 198 K C 2.481 179.098 176.600 0.027 0.000 1.048 198 K CA 1.261 57.573 56.287 0.042 0.000 0.927 198 K CB -0.113 32.395 32.500 0.012 0.000 0.712 198 K HN 0.271 nan 8.250 nan 0.000 0.441 199 K N 0.550 120.955 120.400 0.008 0.000 2.009 199 K HA -0.149 4.171 4.320 0.000 0.000 0.210 199 K C 2.168 178.730 176.600 -0.063 0.000 1.049 199 K CA 1.583 57.856 56.287 -0.023 0.000 0.929 199 K CB -0.056 32.427 32.500 -0.029 0.000 0.714 199 K HN 0.104 nan 8.250 nan 0.000 0.440 200 R N -1.032 119.409 120.500 -0.098 0.000 2.161 200 R HA -0.022 4.318 4.340 0.000 0.000 0.213 200 R C 1.305 177.282 176.300 -0.540 0.000 1.055 200 R CA 0.970 56.873 56.100 -0.330 0.000 0.996 200 R CB 0.129 30.138 30.300 -0.485 0.000 0.901 200 R HN 0.265 nan 8.270 nan 0.000 0.456 201 Y N -0.691 119.590 120.300 -0.032 0.000 2.426 201 Y HA 0.366 4.916 4.550 -0.000 0.000 0.249 201 Y C 0.853 176.738 175.900 -0.024 0.000 1.103 201 Y CA 0.262 58.344 58.100 -0.029 0.000 1.256 201 Y CB 1.457 39.895 38.460 -0.035 0.000 1.208 201 Y HN 0.144 nan 8.280 nan 0.000 0.519 202 G N -0.015 108.840 108.800 0.092 0.000 2.539 202 G HA2 0.120 4.080 3.960 0.000 0.000 0.686 202 G HA3 0.120 4.080 3.960 0.000 0.000 0.686 202 G C 0.612 175.542 174.900 0.051 0.000 1.258 202 G CA -0.513 44.619 45.100 0.053 0.000 0.846 202 G HN 0.367 nan 8.290 nan 0.000 0.647 203 A N 0.467 123.304 122.820 0.028 0.000 1.986 203 A HA 0.043 4.363 4.320 0.000 0.000 0.220 203 A C 2.841 180.438 177.584 0.022 0.000 1.171 203 A CA 3.369 55.418 52.037 0.020 0.000 0.640 203 A CB -0.829 18.179 19.000 0.013 0.000 0.811 203 A HN 2.399 nan 8.150 nan 0.000 0.451 204 S N 0.192 115.908 115.700 0.026 0.000 2.368 204 S HA -0.017 4.453 4.470 0.000 0.000 0.225 204 S C 2.065 176.675 174.600 0.017 0.000 1.030 204 S CA 1.337 59.550 58.200 0.022 0.000 0.999 204 S CB -0.780 62.435 63.200 0.025 0.000 0.844 204 S HN 1.004 nan 8.310 nan 0.000 0.459 205 A N 1.678 124.515 122.820 0.028 0.000 2.019 205 A HA 0.248 4.568 4.320 0.000 0.000 0.219 205 A C 2.257 179.834 177.584 -0.013 0.000 1.164 205 A CA 1.310 53.350 52.037 0.004 0.000 0.644 205 A CB -1.481 17.553 19.000 0.057 0.000 0.805 205 A HN 0.683 nan 8.150 nan 0.000 0.449 206 G N -0.455 108.346 108.800 0.002 0.000 2.744 206 G HA2 0.000 3.960 3.960 0.000 0.000 0.211 206 G HA3 0.000 3.960 3.960 0.000 0.000 0.211 206 G C 0.484 175.384 174.900 0.001 0.000 1.143 206 G CA -0.042 45.052 45.100 -0.010 0.000 0.788 206 G HN 0.649 nan 8.290 nan 0.000 0.534 207 N N -0.573 118.132 118.700 0.009 0.000 2.503 207 N HA 0.416 5.156 4.740 0.000 0.000 0.267 207 N C -0.126 175.401 175.510 0.028 0.000 1.214 207 N CA -0.426 52.636 53.050 0.021 0.000 0.959 207 N CB 1.946 40.444 38.487 0.019 0.000 1.142 207 N HN 0.068 nan 8.380 nan 0.000 0.455 208 V N -1.280 118.660 119.914 0.043 0.000 2.732 208 V HA 0.814 4.934 4.120 0.000 0.000 0.310 208 V C 0.762 176.877 176.094 0.034 0.000 1.053 208 V CA -0.756 61.578 62.300 0.056 0.000 0.957 208 V CB 1.113 32.995 31.823 0.097 0.000 1.018 208 V HN 0.640 nan 8.190 nan 0.000 0.452 209 G N 1.093 109.910 108.800 0.028 0.000 2.563 209 G HA2 0.277 4.237 3.960 0.000 0.000 0.283 209 G HA3 0.277 4.237 3.960 0.000 0.000 0.283 209 G C 0.231 175.118 174.900 -0.022 0.000 1.309 209 G CA 0.059 45.154 45.100 -0.009 0.000 1.022 209 G HN 0.802 nan 8.290 nan 0.000 0.501 210 D N -0.421 119.936 120.400 -0.072 0.000 2.182 210 D HA -0.081 4.559 4.640 0.000 0.000 0.201 210 D C 1.848 178.116 176.300 -0.054 0.000 0.986 210 D CA 1.195 55.151 54.000 -0.072 0.000 0.847 210 D CB 0.236 40.963 40.800 -0.121 0.000 0.942 210 D HN 0.632 nan 8.370 nan 0.000 0.467 211 E N -1.108 119.068 120.200 -0.040 0.000 2.481 211 E HA 0.299 4.649 4.350 0.000 0.000 0.198 211 E C 1.110 177.740 176.600 0.050 0.000 1.027 211 E CA 0.230 56.644 56.400 0.023 0.000 0.900 211 E CB 0.913 30.663 29.700 0.083 0.000 0.993 211 E HN 0.239 nan 8.360 nan 0.000 0.482 212 G N 0.937 109.761 108.800 0.039 0.000 2.195 212 G HA2 -0.222 3.738 3.960 0.000 0.000 0.224 212 G HA3 -0.222 3.738 3.960 0.000 0.000 0.224 212 G C 0.537 175.515 174.900 0.130 0.000 0.990 212 G CA -0.346 44.786 45.100 0.054 0.000 0.639 212 G HN 0.458 nan 8.290 nan 0.000 0.514 213 G N -0.364 108.509 108.800 0.121 0.000 2.537 213 G HA2 0.709 4.669 3.960 0.000 0.000 0.273 213 G HA3 0.709 4.669 3.960 0.000 0.000 0.273 213 G C 0.649 175.625 174.900 0.127 0.000 1.189 213 G CA 0.351 45.558 45.100 0.179 0.000 0.881 213 G HN 1.515 nan 8.290 nan 0.000 0.535 214 V N -1.703 118.266 119.914 0.093 0.000 3.214 214 V HA 0.772 4.892 4.120 0.000 0.000 0.306 214 V C 0.577 176.665 176.094 -0.011 0.000 1.078 214 V CA -0.267 62.040 62.300 0.012 0.000 1.077 214 V CB 1.457 33.251 31.823 -0.048 0.000 1.121 214 V HN 1.494 nan 8.190 nan 0.000 0.468 215 A N 2.250 125.044 122.820 -0.044 0.000 3.409 215 A HA 0.649 4.969 4.320 0.000 0.000 0.282 215 A C -2.229 175.285 177.584 -0.115 0.000 1.064 215 A CA -1.016 50.988 52.037 -0.055 0.000 0.889 215 A CB -0.234 18.770 19.000 0.007 0.000 1.251 215 A HN 0.804 nan 8.150 nan 0.000 0.538 216 P HA 0.121 nan 4.420 nan 0.000 0.274 216 P C -0.526 176.593 177.300 -0.301 0.000 1.260 216 P CA -0.257 62.628 63.100 -0.359 0.000 0.793 216 P CB 0.555 31.756 31.700 -0.832 0.000 1.048 217 N N 0.334 118.895 118.700 -0.232 0.000 2.469 217 N HA 0.309 5.049 4.740 0.000 0.000 0.239 217 N C -0.331 175.102 175.510 -0.128 0.000 1.053 217 N CA -0.333 52.647 53.050 -0.117 0.000 0.937 217 N CB 0.140 38.606 38.487 -0.034 0.000 1.163 217 N HN 0.313 nan 8.380 nan 0.000 0.509 218 I N 1.877 122.351 120.570 -0.160 0.000 2.493 218 I HA 0.126 4.296 4.170 0.000 0.000 0.298 218 I C 0.837 176.915 176.117 -0.065 0.000 0.998 218 I CA -0.614 60.612 61.300 -0.122 0.000 1.137 218 I CB 2.087 39.952 38.000 -0.225 0.000 1.310 218 I HN 0.390 nan 8.210 nan 0.000 0.445 219 Q N 2.234 122.018 119.800 -0.026 0.000 2.259 219 Q HA 0.111 4.451 4.340 0.000 0.000 0.201 219 Q C 0.627 176.614 176.000 -0.023 0.000 0.938 219 Q CA 0.789 56.579 55.803 -0.021 0.000 0.872 219 Q CB 0.223 28.962 28.738 0.001 0.000 0.971 219 Q HN 0.832 nan 8.270 nan 0.000 0.494 220 T N -4.050 110.493 114.554 -0.019 0.000 2.887 220 T HA 0.731 5.081 4.350 0.000 0.000 0.292 220 T C 0.845 175.537 174.700 -0.014 0.000 1.087 220 T CA -0.261 61.836 62.100 -0.006 0.000 1.009 220 T CB 1.714 70.591 68.868 0.015 0.000 1.203 220 T HN -0.025 nan 8.240 nan 0.000 0.518 221 A N 0.514 123.353 122.820 0.033 0.000 1.898 221 A HA 0.013 4.333 4.320 0.000 0.000 0.216 221 A C 1.999 179.575 177.584 -0.013 0.000 1.181 221 A CA 1.643 53.726 52.037 0.077 0.000 0.620 221 A CB -1.099 17.992 19.000 0.152 0.000 0.819 221 A HN 0.887 nan 8.150 nan 0.000 0.442 222 E N -0.089 120.132 120.200 0.035 0.000 2.110 222 E HA -0.167 4.183 4.350 0.000 0.000 0.193 222 E C 1.856 178.448 176.600 -0.013 0.000 0.988 222 E CA 1.258 57.696 56.400 0.064 0.000 0.804 222 E CB -0.274 29.532 29.700 0.176 0.000 0.745 222 E HN 0.807 nan 8.360 nan 0.000 0.458 223 E N 0.208 120.392 120.200 -0.025 0.000 2.058 223 E HA -0.231 4.119 4.350 0.000 0.000 0.194 223 E C 1.951 178.478 176.600 -0.122 0.000 0.997 223 E CA 1.158 57.539 56.400 -0.032 0.000 0.801 223 E CB -0.101 29.593 29.700 -0.010 0.000 0.746 223 E HN 0.266 nan 8.360 nan 0.000 0.450 224 A N 0.866 123.527 122.820 -0.264 0.000 1.877 224 A HA -0.145 4.175 4.320 0.000 0.000 0.216 224 A C 2.198 179.513 177.584 -0.449 0.000 1.186 224 A CA 1.179 52.913 52.037 -0.505 0.000 0.620 224 A CB -0.640 17.761 19.000 -0.998 0.000 0.822 224 A HN 0.296 nan 8.150 nan 0.000 0.443 225 L N -0.640 120.327 121.223 -0.426 0.000 2.141 225 L HA -0.146 4.194 4.340 0.000 0.000 0.209 225 L C 1.971 178.673 176.870 -0.279 0.000 1.094 225 L CA 1.143 55.696 54.840 -0.478 0.000 0.763 225 L CB -0.565 40.853 42.059 -1.067 0.000 0.908 225 L HN 0.280 nan 8.230 nan 0.000 0.437 226 D N 0.070 120.392 120.400 -0.129 0.000 2.117 226 D HA -0.171 4.469 4.640 0.000 0.000 0.198 226 D C 2.071 178.382 176.300 0.018 0.000 0.982 226 D CA 0.979 55.016 54.000 0.062 0.000 0.828 226 D CB -0.121 40.740 40.800 0.101 0.000 0.967 226 D HN 0.118 nan 8.370 nan 0.000 0.464 227 L N 0.768 121.974 121.223 -0.028 0.000 2.042 227 L HA -0.130 4.210 4.340 0.000 0.000 0.210 227 L C 2.084 178.939 176.870 -0.025 0.000 1.076 227 L CA 1.432 56.262 54.840 -0.016 0.000 0.749 227 L CB -0.384 41.661 42.059 -0.024 0.000 0.893 227 L HN -0.004 nan 8.230 nan 0.000 0.432 228 I N -1.801 118.734 120.570 -0.057 0.000 2.252 228 I HA -0.239 3.931 4.170 0.000 0.000 0.245 228 I C 2.273 178.400 176.117 0.017 0.000 1.102 228 I CA 0.985 62.270 61.300 -0.025 0.000 1.385 228 I CB -0.353 37.630 38.000 -0.029 0.000 1.064 228 I HN 0.065 nan 8.210 nan 0.000 0.414 229 V N 0.709 120.646 119.914 0.038 0.000 2.407 229 V HA -0.271 3.849 4.120 0.000 0.000 0.248 229 V C 2.045 178.172 176.094 0.055 0.000 1.055 229 V CA 1.856 64.203 62.300 0.079 0.000 1.049 229 V CB -0.684 31.232 31.823 0.155 0.000 0.662 229 V HN 0.394 nan 8.190 nan 0.000 0.455 230 D N 0.603 121.028 120.400 0.042 0.000 2.117 230 D HA -0.132 4.508 4.640 0.000 0.000 0.197 230 D C 2.248 178.560 176.300 0.020 0.000 0.987 230 D CA 1.686 55.703 54.000 0.028 0.000 0.829 230 D CB -0.298 40.514 40.800 0.021 0.000 0.961 230 D HN 0.449 nan 8.370 nan 0.000 0.460 231 A N 0.798 123.629 122.820 0.018 0.000 1.902 231 A HA -0.135 4.185 4.320 0.000 0.000 0.217 231 A C 2.400 180.003 177.584 0.032 0.000 1.181 231 A CA 0.883 52.930 52.037 0.017 0.000 0.623 231 A CB -0.724 18.280 19.000 0.007 0.000 0.818 231 A HN 0.182 nan 8.150 nan 0.000 0.443 232 I N -0.541 120.054 120.570 0.043 0.000 2.163 232 I HA -0.314 3.856 4.170 0.000 0.000 0.243 232 I C 2.543 178.684 176.117 0.040 0.000 1.085 232 I CA 1.849 63.186 61.300 0.063 0.000 1.347 232 I CB -0.310 37.728 38.000 0.064 0.000 1.044 232 I HN 0.293 nan 8.210 nan 0.000 0.408 233 K N 0.835 121.250 120.400 0.026 0.000 2.002 233 K HA -0.155 4.165 4.320 0.000 0.000 0.209 233 K C 2.283 178.870 176.600 -0.021 0.000 1.048 233 K CA 1.612 57.902 56.287 0.004 0.000 0.930 233 K CB -0.380 32.127 32.500 0.012 0.000 0.714 233 K HN 0.307 nan 8.250 nan 0.000 0.438 234 A N 1.262 124.075 122.820 -0.012 0.000 1.948 234 A HA -0.174 4.146 4.320 0.000 0.000 0.220 234 A C 2.228 179.784 177.584 -0.046 0.000 1.177 234 A CA 2.046 54.070 52.037 -0.022 0.000 0.636 234 A CB -0.675 18.320 19.000 -0.008 0.000 0.815 234 A HN 0.378 nan 8.150 nan 0.000 0.449 235 A N -1.935 120.855 122.820 -0.049 0.000 2.208 235 A HA 0.410 4.730 4.320 0.000 0.000 0.209 235 A C 1.770 179.128 177.584 -0.376 0.000 1.161 235 A CA 1.186 53.158 52.037 -0.108 0.000 0.782 235 A CB -0.915 18.120 19.000 0.058 0.000 0.816 235 A HN 1.966 nan 8.150 nan 0.000 0.477 236 G N -0.901 107.738 108.800 -0.267 0.000 2.198 236 G HA2 -0.228 3.732 3.960 0.000 0.000 0.257 236 G HA3 -0.228 3.732 3.960 0.000 0.000 0.257 236 G C 0.168 174.831 174.900 -0.394 0.000 1.042 236 G CA 0.440 45.356 45.100 -0.307 0.000 0.791 236 G HN 0.679 nan 8.290 nan 0.000 0.502 237 H N -0.293 118.778 119.070 0.002 0.000 2.567 237 H HA 0.206 4.762 4.556 0.000 0.000 0.267 237 H C 0.483 175.813 175.328 0.004 0.000 1.148 237 H CA -0.352 55.695 56.048 -0.001 0.000 1.031 237 H CB 0.497 30.253 29.762 -0.010 0.000 1.691 237 H HN 0.401 nan 8.280 nan 0.000 0.588 238 D N 0.661 121.109 120.400 0.079 0.000 2.531 238 D HA 0.080 4.720 4.640 0.000 0.000 0.239 238 D C 1.561 177.897 176.300 0.060 0.000 1.144 238 D CA 2.026 56.061 54.000 0.059 0.000 0.869 238 D CB 0.614 41.435 40.800 0.034 0.000 1.160 238 D HN 0.652 nan 8.370 nan 0.000 0.484 239 G N 4.378 113.211 108.800 0.056 0.000 2.358 239 G HA2 -0.316 3.644 3.960 0.000 0.000 0.224 239 G HA3 -0.316 3.644 3.960 0.000 0.000 0.224 239 G C 1.249 176.179 174.900 0.049 0.000 1.073 239 G CA 0.430 45.559 45.100 0.049 0.000 0.635 239 G HN 0.553 nan 8.290 nan 0.000 0.509 240 K N 0.184 120.618 120.400 0.058 0.000 2.432 240 K HA 0.346 4.666 4.320 0.000 0.000 0.196 240 K C 0.340 176.942 176.600 0.003 0.000 1.038 240 K CA 0.946 57.254 56.287 0.036 0.000 0.986 240 K CB 0.775 33.293 32.500 0.031 0.000 0.782 240 K HN 0.350 nan 8.250 nan 0.000 0.485 241 V N 2.674 122.593 119.914 0.008 0.000 2.531 241 V HA 0.217 4.337 4.120 0.000 0.000 0.301 241 V C -0.333 175.750 176.094 -0.019 0.000 1.034 241 V CA -1.056 61.225 62.300 -0.030 0.000 0.865 241 V CB 1.790 33.599 31.823 -0.022 0.000 0.995 241 V HN -0.018 nan 8.190 nan 0.000 0.424 242 K N 4.000 124.361 120.400 -0.065 0.000 2.185 242 K HA 0.717 5.037 4.320 0.000 0.000 0.240 242 K C -0.664 175.897 176.600 -0.065 0.000 0.983 242 K CA -0.696 55.564 56.287 -0.045 0.000 0.873 242 K CB 2.408 34.875 32.500 -0.056 0.000 1.118 242 K HN 0.492 nan 8.250 nan 0.000 0.441 243 I N -0.025 120.544 120.570 -0.002 0.000 2.525 243 I HA 0.465 4.635 4.170 0.000 0.000 0.301 243 I C 0.450 176.594 176.117 0.045 0.000 0.992 243 I CA -0.809 60.504 61.300 0.023 0.000 1.162 243 I CB 2.151 40.190 38.000 0.064 0.000 1.332 243 I HN 0.565 nan 8.210 nan 0.000 0.458 244 G N 5.540 114.381 108.800 0.070 0.000 2.591 244 G HA2 0.759 4.719 3.960 0.000 0.000 0.306 244 G HA3 0.759 4.719 3.960 0.000 0.000 0.306 244 G C -1.247 173.625 174.900 -0.046 0.000 1.334 244 G CA -0.493 44.672 45.100 0.108 0.000 0.981 244 G HN 0.394 nan 8.290 nan 0.000 0.491 245 L N 1.114 122.238 121.223 -0.166 0.000 2.354 245 L HA 0.540 4.880 4.340 0.000 0.000 0.269 245 L C -1.226 175.463 176.870 -0.301 0.000 1.005 245 L CA -1.047 53.583 54.840 -0.351 0.000 0.819 245 L CB 2.664 44.451 42.059 -0.454 0.000 1.311 245 L HN 0.419 nan 8.230 nan 0.000 0.423 246 D N 0.480 120.688 120.400 -0.319 0.000 2.454 246 D HA 0.256 4.896 4.640 0.000 0.000 0.247 246 D C 0.303 176.459 176.300 -0.241 0.000 1.129 246 D CA -0.457 53.412 54.000 -0.219 0.000 0.877 246 D CB 1.597 42.332 40.800 -0.109 0.000 1.082 246 D HN 0.493 nan 8.370 nan 0.000 0.537 247 C N 2.906 122.042 119.300 -0.273 0.000 2.464 247 C HA 0.300 4.760 4.460 0.000 0.000 0.278 247 C C 1.680 176.613 174.990 -0.096 0.000 1.375 247 C CA 0.463 59.374 59.018 -0.178 0.000 1.761 247 C CB -1.294 26.291 27.740 -0.259 0.000 1.944 247 C HN 0.890 nan 8.230 nan 0.000 0.509 248 A N 1.452 124.177 122.820 -0.159 0.000 2.596 248 A HA -0.244 4.076 4.320 0.000 0.000 0.300 248 A C 1.684 179.069 177.584 -0.333 0.000 1.495 248 A CA 0.973 52.916 52.037 -0.158 0.000 0.769 248 A CB -1.846 17.105 19.000 -0.082 0.000 1.047 248 A HN 1.067 nan 8.150 nan 0.000 0.436 249 S N -0.862 114.536 115.700 -0.503 0.000 2.440 249 S HA -0.157 4.313 4.470 0.000 0.000 0.238 249 S C 1.743 175.847 174.600 -0.828 0.000 1.010 249 S CA 1.638 59.203 58.200 -1.058 0.000 0.972 249 S CB -0.538 62.216 63.200 -0.744 0.000 0.774 249 S HN 1.065 nan 8.310 nan 0.000 0.501 250 S N 1.835 117.284 115.700 -0.418 0.000 2.419 250 S HA -0.086 4.384 4.470 0.000 0.000 0.235 250 S C 1.832 176.246 174.600 -0.309 0.000 1.019 250 S CA 1.201 59.246 58.200 -0.257 0.000 0.982 250 S CB -0.381 62.737 63.200 -0.138 0.000 0.789 250 S HN 0.596 nan 8.310 nan 0.000 0.490 251 E N 0.942 120.883 120.200 -0.433 0.000 2.204 251 E HA -0.110 4.240 4.350 0.000 0.000 0.195 251 E C 1.003 177.231 176.600 -0.620 0.000 0.990 251 E CA 0.830 56.966 56.400 -0.439 0.000 0.821 251 E CB -0.205 29.259 29.700 -0.394 0.000 0.750 251 E HN 0.859 nan 8.360 nan 0.000 0.477 252 F N -1.883 117.728 119.950 -0.566 0.000 2.735 252 F HA 0.356 4.883 4.527 -0.000 0.000 0.304 252 F C 0.079 175.711 175.800 -0.280 0.000 1.119 252 F CA -1.264 56.387 58.000 -0.582 0.000 1.280 252 F CB -0.334 38.304 39.000 -0.602 0.000 0.994 252 F HN -0.280 nan 8.300 nan 0.000 0.520 253 F N 3.653 123.334 119.950 -0.448 0.000 2.411 253 F HA 0.664 5.191 4.527 0.000 0.000 0.350 253 F C -0.523 175.051 175.800 -0.378 0.000 1.114 253 F CA -1.003 56.666 58.000 -0.551 0.000 1.135 253 F CB 0.627 39.291 39.000 -0.560 0.000 1.120 253 F HN 0.015 nan 8.300 nan 0.000 0.495 254 K N 4.517 124.471 120.400 -0.743 0.000 2.550 254 K HA 0.317 4.637 4.320 0.000 0.000 0.252 254 K C -1.200 175.162 176.600 -0.396 0.000 0.943 254 K CA -0.952 55.027 56.287 -0.512 0.000 0.806 254 K CB 1.777 34.057 32.500 -0.367 0.000 1.289 254 K HN 0.504 nan 8.250 nan 0.000 0.435 255 D N 1.591 121.813 120.400 -0.296 0.000 2.708 255 D HA -0.176 4.464 4.640 0.000 0.000 0.236 255 D C 0.836 176.991 176.300 -0.240 0.000 1.146 255 D CA 2.037 55.948 54.000 -0.148 0.000 0.662 255 D CB -0.924 39.923 40.800 0.078 0.000 1.059 255 D HN 1.027 nan 8.370 nan 0.000 0.428 256 G N -0.927 107.523 108.800 -0.584 0.000 2.168 256 G HA2 -0.391 3.569 3.960 0.000 0.000 0.263 256 G HA3 -0.391 3.569 3.960 0.000 0.000 0.263 256 G C 0.323 175.117 174.900 -0.178 0.000 0.977 256 G CA 0.984 45.869 45.100 -0.359 0.000 0.659 256 G HN 0.549 nan 8.290 nan 0.000 0.533 257 K N -1.249 118.971 120.400 -0.300 0.000 2.444 257 K HA 0.611 4.931 4.320 0.000 0.000 0.252 257 K C -1.265 175.210 176.600 -0.209 0.000 0.993 257 K CA -1.047 55.238 56.287 -0.003 0.000 0.847 257 K CB 1.522 34.190 32.500 0.280 0.000 1.340 257 K HN 0.049 nan 8.250 nan 0.000 0.446 258 Y N 0.719 121.136 120.300 0.195 0.000 2.353 258 Y HA 0.105 4.655 4.550 0.000 0.000 0.340 258 Y C -0.132 175.736 175.900 -0.054 0.000 0.972 258 Y CA -0.651 57.560 58.100 0.185 0.000 1.157 258 Y CB 1.010 39.659 38.460 0.315 0.000 1.157 258 Y HN 0.472 nan 8.280 nan 0.000 0.495 259 D N 4.401 124.662 120.400 -0.231 0.000 2.441 259 D HA 0.139 4.779 4.640 0.000 0.000 0.221 259 D C 0.521 176.703 176.300 -0.197 0.000 1.156 259 D CA 0.119 53.770 54.000 -0.582 0.000 0.896 259 D CB 0.606 40.778 40.800 -1.047 0.000 1.028 259 D HN 0.651 nan 8.370 nan 0.000 0.509 260 L N 2.115 123.244 121.223 -0.155 0.000 2.551 260 L HA 0.003 4.343 4.340 0.000 0.000 0.228 260 L C 0.968 177.775 176.870 -0.105 0.000 1.153 260 L CA 0.585 55.278 54.840 -0.246 0.000 0.851 260 L CB 0.045 41.996 42.059 -0.179 0.000 0.959 260 L HN 0.271 nan 8.230 nan 0.000 0.451 261 D N -0.755 119.637 120.400 -0.013 0.000 2.696 261 D HA -0.001 4.639 4.640 0.000 0.000 0.269 261 D C 1.403 177.704 176.300 0.002 0.000 1.319 261 D CA -0.496 53.498 54.000 -0.010 0.000 0.826 261 D CB 0.120 40.949 40.800 0.047 0.000 1.086 261 D HN 0.215 nan 8.370 nan 0.000 0.481 262 F N 0.218 120.104 119.950 -0.107 0.000 2.449 262 F HA 0.044 4.571 4.527 0.000 0.000 0.299 262 F C 1.209 177.000 175.800 -0.015 0.000 1.092 262 F CA 0.772 58.731 58.000 -0.069 0.000 1.446 262 F CB -0.301 38.666 39.000 -0.054 0.000 1.084 262 F HN -0.091 nan 8.300 nan 0.000 0.567 263 K N 0.452 120.532 120.400 -0.532 0.000 2.374 263 K HA -0.031 4.289 4.320 0.000 0.000 0.196 263 K C 1.463 177.963 176.600 -0.167 0.000 1.023 263 K CA 0.102 56.127 56.287 -0.438 0.000 1.103 263 K CB -0.278 31.884 32.500 -0.564 0.000 0.848 263 K HN 0.170 nan 8.250 nan 0.000 0.528 264 N N 2.177 120.828 118.700 -0.082 0.000 1.645 264 N HA -0.216 4.524 4.740 0.000 0.000 0.125 264 N C -1.332 174.180 175.510 0.003 0.000 0.509 264 N CA 2.174 55.222 53.050 -0.003 0.000 0.797 264 N CB -0.832 37.702 38.487 0.079 0.000 0.729 264 N HN 0.170 nan 8.380 nan 0.000 1.336 265 P HA 0.304 nan 4.420 nan 0.000 0.288 265 P C -1.012 176.332 177.300 0.073 0.000 1.682 265 P CA 0.205 63.332 63.100 0.045 0.000 1.270 265 P CB -0.462 31.255 31.700 0.028 0.000 1.596 266 N N -0.025 118.717 118.700 0.071 0.000 2.644 266 N HA 0.098 4.838 4.740 0.000 0.000 0.313 266 N C -0.545 175.024 175.510 0.099 0.000 1.863 266 N CA -0.102 52.989 53.050 0.069 0.000 0.918 266 N CB 0.561 39.072 38.487 0.040 0.000 1.320 266 N HN -0.050 nan 8.380 nan 0.000 0.490 267 S N 0.981 116.786 115.700 0.174 0.000 2.488 267 S HA -0.036 4.434 4.470 0.000 0.000 0.278 267 S C -0.126 174.624 174.600 0.249 0.000 1.259 267 S CA -0.329 58.032 58.200 0.268 0.000 1.061 267 S CB 0.459 63.916 63.200 0.428 0.000 0.910 267 S HN 0.264 nan 8.310 nan 0.000 0.491 268 D N 3.742 124.234 120.400 0.154 0.000 2.363 268 D HA 0.031 4.671 4.640 0.000 0.000 0.263 268 D C 0.994 177.188 176.300 -0.176 0.000 1.258 268 D CA 0.251 54.250 54.000 -0.001 0.000 0.907 268 D CB 0.660 41.474 40.800 0.023 0.000 1.107 268 D HN 0.699 nan 8.370 nan 0.000 0.495 269 K N 1.929 121.965 120.400 -0.607 0.000 2.442 269 K HA -0.064 4.256 4.320 0.000 0.000 0.198 269 K C 1.350 177.613 176.600 -0.561 0.000 1.042 269 K CA 0.460 55.939 56.287 -1.347 0.000 0.958 269 K CB 0.235 31.841 32.500 -1.490 0.000 0.766 269 K HN 0.199 nan 8.250 nan 0.000 0.474 270 S N 0.866 116.399 115.700 -0.278 0.000 2.447 270 S HA -0.031 4.439 4.470 0.000 0.000 0.233 270 S C 1.025 175.613 174.600 -0.021 0.000 1.006 270 S CA 0.990 59.117 58.200 -0.121 0.000 0.957 270 S CB 0.052 63.203 63.200 -0.081 0.000 0.773 270 S HN 0.367 nan 8.310 nan 0.000 0.507 271 K N -0.399 120.021 120.400 0.034 0.000 2.374 271 K HA 0.076 4.396 4.320 0.000 0.000 0.196 271 K C -0.506 176.304 176.600 0.350 0.000 1.023 271 K CA -0.237 56.151 56.287 0.169 0.000 1.103 271 K CB 0.216 32.814 32.500 0.162 0.000 0.848 271 K HN 0.228 nan 8.250 nan 0.000 0.528 272 W N 2.182 123.512 121.300 0.051 0.000 2.158 272 W HA 0.155 4.815 4.660 -0.000 0.000 0.339 272 W C 0.334 176.911 176.519 0.097 0.000 1.294 272 W CA -0.806 56.587 57.345 0.081 0.000 1.231 272 W CB -0.097 29.400 29.460 0.061 0.000 1.143 272 W HN -0.082 nan 8.180 nan 0.000 0.571 273 L N 2.720 124.151 121.223 0.347 0.000 2.331 273 L HA 0.480 4.820 4.340 0.000 0.000 0.275 273 L C 0.986 178.063 176.870 0.345 0.000 1.022 273 L CA -0.998 54.002 54.840 0.267 0.000 0.812 273 L CB 1.297 43.466 42.059 0.183 0.000 1.257 273 L HN 0.419 nan 8.230 nan 0.000 0.435 274 T N -1.607 113.102 114.554 0.259 0.000 2.788 274 T HA 0.233 4.583 4.350 0.000 0.000 0.280 274 T C 1.320 176.189 174.700 0.281 0.000 0.984 274 T CA -0.065 62.195 62.100 0.267 0.000 0.972 274 T CB 1.385 70.341 68.868 0.146 0.000 1.039 274 T HN 0.694 nan 8.240 nan 0.000 0.530 275 G N 0.949 109.903 108.800 0.256 0.000 2.491 275 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 275 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 275 G C -0.875 174.015 174.900 -0.016 0.000 1.180 275 G CA 0.743 45.893 45.100 0.083 0.000 0.774 275 G HN 0.650 nan 8.290 nan 0.000 0.562 276 P HA -0.076 nan 4.420 nan 0.000 0.216 276 P C 1.913 179.255 177.300 0.070 0.000 1.150 276 P CA 1.303 64.391 63.100 -0.019 0.000 0.837 276 P CB -0.040 31.578 31.700 -0.136 0.000 0.786 277 Q N -1.114 118.720 119.800 0.056 0.000 2.079 277 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 277 Q C 2.098 178.088 176.000 -0.017 0.000 0.974 277 Q CA 0.912 56.743 55.803 0.047 0.000 0.840 277 Q CB -0.866 27.911 28.738 0.065 0.000 0.898 277 Q HN 0.166 nan 8.270 nan 0.000 0.430 278 L N 0.983 122.172 121.223 -0.057 0.000 2.046 278 L HA -0.119 4.221 4.340 0.000 0.000 0.208 278 L C 2.201 178.783 176.870 -0.481 0.000 1.077 278 L CA 1.986 56.636 54.840 -0.316 0.000 0.747 278 L CB -0.808 41.045 42.059 -0.343 0.000 0.896 278 L HN 0.143 nan 8.230 nan 0.000 0.432 279 A N -0.827 121.925 122.820 -0.113 0.000 1.940 279 A HA -0.232 4.088 4.320 0.000 0.000 0.219 279 A C 1.980 179.678 177.584 0.192 0.000 1.176 279 A CA 1.957 54.035 52.037 0.069 0.000 0.631 279 A CB -0.787 18.470 19.000 0.429 0.000 0.814 279 A HN 0.547 nan 8.150 nan 0.000 0.446 280 D N -0.487 120.002 120.400 0.148 0.000 2.144 280 D HA -0.113 4.527 4.640 0.000 0.000 0.200 280 D C 1.842 178.205 176.300 0.106 0.000 0.978 280 D CA 1.217 55.325 54.000 0.180 0.000 0.833 280 D CB -0.412 40.459 40.800 0.118 0.000 0.961 280 D HN 0.373 nan 8.370 nan 0.000 0.470 281 L N 0.350 121.547 121.223 -0.043 0.000 2.046 281 L HA -0.184 4.156 4.340 0.000 0.000 0.208 281 L C 1.964 178.844 176.870 0.017 0.000 1.077 281 L CA 1.610 56.414 54.840 -0.059 0.000 0.747 281 L CB -0.888 41.071 42.059 -0.167 0.000 0.896 281 L HN -0.037 nan 8.230 nan 0.000 0.432 282 Y N -0.663 119.606 120.300 -0.052 0.000 2.200 282 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 282 Y C 2.920 178.812 175.900 -0.013 0.000 1.137 282 Y CA 1.365 59.404 58.100 -0.102 0.000 1.163 282 Y CB -1.255 37.019 38.460 -0.309 0.000 0.988 282 Y HN 0.337 nan 8.280 nan 0.000 0.518 283 H N -1.085 118.171 119.070 0.310 0.000 2.390 283 H HA -0.166 4.390 4.556 0.000 0.000 0.298 283 H C 2.499 177.919 175.328 0.153 0.000 1.106 283 H CA 1.622 57.808 56.048 0.229 0.000 1.297 283 H CB -0.323 29.549 29.762 0.183 0.000 1.375 283 H HN 0.266 nan 8.280 nan 0.000 0.509 284 S N 0.085 115.929 115.700 0.241 0.000 2.353 284 S HA -0.101 4.369 4.470 0.000 0.000 0.222 284 S C 2.418 177.114 174.600 0.160 0.000 1.035 284 S CA 0.924 59.222 58.200 0.163 0.000 1.025 284 S CB -0.268 63.014 63.200 0.135 0.000 0.902 284 S HN 0.254 nan 8.310 nan 0.000 0.440 285 L N 0.418 121.765 121.223 0.207 0.000 2.046 285 L HA -0.109 4.231 4.340 0.000 0.000 0.208 285 L C 2.640 179.668 176.870 0.263 0.000 1.077 285 L CA 1.304 56.323 54.840 0.297 0.000 0.747 285 L CB -0.479 41.747 42.059 0.278 0.000 0.896 285 L HN 0.381 nan 8.230 nan 0.000 0.432 286 M N -0.486 119.224 119.600 0.182 0.000 2.213 286 M HA -0.222 4.258 4.480 0.000 0.000 0.263 286 M C 2.160 178.528 176.300 0.114 0.000 1.062 286 M CA 1.796 57.177 55.300 0.134 0.000 1.105 286 M CB -0.180 32.474 32.600 0.090 0.000 1.385 286 M HN 0.083 nan 8.290 nan 0.000 0.417 287 K N -0.525 119.938 120.400 0.105 0.000 2.167 287 K HA -0.033 4.287 4.320 0.000 0.000 0.203 287 K C 1.925 178.511 176.600 -0.024 0.000 1.052 287 K CA 0.930 57.248 56.287 0.051 0.000 0.956 287 K CB 0.050 32.580 32.500 0.049 0.000 0.735 287 K HN 0.294 nan 8.250 nan 0.000 0.451 288 R N -0.713 119.731 120.500 -0.093 0.000 2.210 288 R HA 0.078 4.418 4.340 0.000 0.000 0.203 288 R C -0.063 175.956 176.300 -0.469 0.000 1.010 288 R CA 0.525 56.409 56.100 -0.360 0.000 1.008 288 R CB 0.332 30.224 30.300 -0.679 0.000 0.923 288 R HN 0.080 nan 8.270 nan 0.000 0.469 289 Y N 0.062 120.394 120.300 0.053 0.000 2.524 289 Y HA 0.295 4.845 4.550 0.000 0.000 0.344 289 Y C -1.960 173.968 175.900 0.045 0.000 1.012 289 Y CA -3.247 54.884 58.100 0.052 0.000 1.068 289 Y CB 1.181 39.681 38.460 0.066 0.000 1.249 289 Y HN -0.151 nan 8.280 nan 0.000 0.468 290 P HA 0.137 nan 4.420 nan 0.000 0.225 290 P C -0.513 176.852 177.300 0.108 0.000 1.768 290 P CA 0.496 63.669 63.100 0.122 0.000 0.943 290 P CB -0.614 31.143 31.700 0.095 0.000 1.936 291 I N 1.250 121.890 120.570 0.117 0.000 2.452 291 I HA 0.005 4.175 4.170 0.000 0.000 0.287 291 I C 1.733 177.891 176.117 0.070 0.000 1.079 291 I CA -0.215 61.133 61.300 0.080 0.000 1.387 291 I CB 1.481 39.521 38.000 0.067 0.000 1.404 291 I HN -0.028 nan 8.210 nan 0.000 0.522 292 V N 1.589 121.555 119.914 0.086 0.000 3.477 292 V HA 0.348 4.468 4.120 0.000 0.000 0.297 292 V C 0.312 176.507 176.094 0.168 0.000 1.433 292 V CA 0.029 62.413 62.300 0.140 0.000 1.052 292 V CB 0.449 32.398 31.823 0.210 0.000 0.895 292 V HN 0.663 nan 8.190 nan 0.000 0.438 293 S N 0.072 115.830 115.700 0.097 0.000 2.543 293 S HA 0.766 5.236 4.470 0.000 0.000 0.273 293 S C -1.401 173.162 174.600 -0.063 0.000 1.152 293 S CA -0.522 57.701 58.200 0.039 0.000 0.910 293 S CB 1.692 64.923 63.200 0.050 0.000 1.105 293 S HN 0.348 nan 8.310 nan 0.000 0.465 294 I N 3.284 123.784 120.570 -0.117 0.000 2.478 294 I HA 0.402 4.573 4.170 0.000 0.000 0.287 294 I C -0.308 175.682 176.117 -0.211 0.000 1.042 294 I CA -0.524 60.641 61.300 -0.226 0.000 1.067 294 I CB 1.996 39.789 38.000 -0.344 0.000 1.233 294 I HN 0.647 nan 8.210 nan 0.000 0.431 295 E N 5.649 125.710 120.200 -0.231 0.000 2.216 295 E HA 0.163 4.513 4.350 0.000 0.000 0.279 295 E C -0.773 175.694 176.600 -0.222 0.000 0.997 295 E CA -0.409 55.895 56.400 -0.161 0.000 0.817 295 E CB 0.890 30.516 29.700 -0.125 0.000 1.096 295 E HN 0.492 nan 8.360 nan 0.000 0.393 296 D N 4.169 124.513 120.400 -0.093 0.000 2.697 296 D HA -0.146 4.494 4.640 0.000 0.000 0.235 296 D C -1.876 174.070 176.300 -0.591 0.000 1.167 296 D CA 0.388 54.297 54.000 -0.152 0.000 0.656 296 D CB -0.482 40.292 40.800 -0.045 0.000 1.025 296 D HN 0.451 nan 8.370 nan 0.000 0.419 297 P HA -0.075 nan 4.420 nan 0.000 0.223 297 P C 0.313 176.573 177.300 -1.734 0.000 1.151 297 P CA 0.967 63.260 63.100 -1.345 0.000 0.787 297 P CB 0.267 31.056 31.700 -1.518 0.000 0.788 298 F N -0.634 118.712 119.950 -1.007 0.000 2.611 298 F HA 0.627 5.154 4.527 0.000 0.000 0.324 298 F C 0.649 176.308 175.800 -0.235 0.000 1.061 298 F CA -1.706 55.853 58.000 -0.736 0.000 0.954 298 F CB 0.435 38.940 39.000 -0.826 0.000 1.301 298 F HN -0.243 nan 8.300 nan 0.000 0.482 299 A N 0.618 123.448 122.820 0.015 0.000 2.466 299 A HA 0.179 4.499 4.320 0.000 0.000 0.238 299 A C 1.380 178.945 177.584 -0.032 0.000 1.074 299 A CA -0.012 51.921 52.037 -0.174 0.000 0.774 299 A CB -0.058 18.444 19.000 -0.831 0.000 1.015 299 A HN 0.952 nan 8.150 nan 0.000 0.498 300 E N 0.324 120.463 120.200 -0.102 0.000 2.273 300 E HA -0.217 4.133 4.350 0.000 0.000 0.198 300 E C -0.326 176.064 176.600 -0.351 0.000 1.002 300 E CA 1.682 57.974 56.400 -0.180 0.000 0.828 300 E CB -0.040 29.605 29.700 -0.091 0.000 0.747 300 E HN 0.662 nan 8.360 nan 0.000 0.491 301 D N 0.493 120.723 120.400 -0.283 0.000 2.540 301 D HA 0.027 4.667 4.640 0.000 0.000 0.229 301 D C -0.507 175.644 176.300 -0.248 0.000 1.250 301 D CA -0.076 53.754 54.000 -0.283 0.000 0.817 301 D CB 0.358 41.179 40.800 0.035 0.000 1.060 301 D HN 0.005 nan 8.370 nan 0.000 0.508 302 D N -0.011 120.238 120.400 -0.252 0.000 2.741 302 D HA 0.045 4.685 4.640 0.000 0.000 0.233 302 D C 0.980 177.357 176.300 0.127 0.000 1.160 302 D CA -0.446 53.532 54.000 -0.036 0.000 1.003 302 D CB -0.316 40.381 40.800 -0.172 0.000 1.064 302 D HN 0.083 nan 8.370 nan 0.000 0.503 303 W N 1.092 122.471 121.300 0.131 0.000 2.335 303 W HA -0.146 4.514 4.660 0.000 0.000 0.311 303 W C 2.135 178.751 176.519 0.161 0.000 1.213 303 W CA 0.512 57.918 57.345 0.102 0.000 1.274 303 W CB -0.008 29.459 29.460 0.011 0.000 1.148 303 W HN 0.273 nan 8.180 nan 0.000 0.498 304 E N 0.059 120.460 120.200 0.336 0.000 2.077 304 E HA -0.211 4.139 4.350 0.000 0.000 0.193 304 E C 2.289 178.986 176.600 0.161 0.000 0.989 304 E CA 1.517 58.052 56.400 0.225 0.000 0.800 304 E CB -0.803 28.987 29.700 0.150 0.000 0.746 304 E HN 0.322 nan 8.360 nan 0.000 0.452 305 A N 0.637 123.485 122.820 0.046 0.000 1.969 305 A HA -0.149 4.171 4.320 0.000 0.000 0.218 305 A C 1.834 179.216 177.584 -0.337 0.000 1.169 305 A CA 0.983 52.830 52.037 -0.317 0.000 0.635 305 A CB -0.872 17.754 19.000 -0.622 0.000 0.810 305 A HN 0.254 nan 8.150 nan 0.000 0.445 306 W N 0.411 121.640 121.300 -0.118 0.000 2.379 306 W HA -0.081 4.579 4.660 -0.000 0.000 0.307 306 W C 2.837 179.503 176.519 0.246 0.000 1.200 306 W CA 1.506 58.944 57.345 0.155 0.000 1.297 306 W CB -0.835 28.721 29.460 0.160 0.000 1.140 306 W HN 0.237 nan 8.180 nan 0.000 0.507 307 S N -1.124 114.852 115.700 0.460 0.000 2.365 307 S HA -0.318 4.152 4.470 0.000 0.000 0.225 307 S C 1.747 176.549 174.600 0.337 0.000 1.039 307 S CA 1.750 60.171 58.200 0.367 0.000 1.033 307 S CB -0.951 62.423 63.200 0.290 0.000 0.887 307 S HN 0.401 nan 8.310 nan 0.000 0.447 308 H N -0.097 119.090 119.070 0.195 0.000 2.290 308 H HA -0.148 4.408 4.556 0.000 0.000 0.298 308 H C 2.181 177.638 175.328 0.214 0.000 1.087 308 H CA 1.952 58.089 56.048 0.149 0.000 1.291 308 H CB -0.483 29.317 29.762 0.063 0.000 1.369 308 H HN 0.424 nan 8.280 nan 0.000 0.492 309 F N 0.957 120.902 119.950 -0.008 0.000 2.102 309 F HA -0.190 4.338 4.527 0.000 0.000 0.298 309 F C 2.503 178.362 175.800 0.098 0.000 1.105 309 F CA 1.425 59.458 58.000 0.055 0.000 1.239 309 F CB -1.195 37.957 39.000 0.254 0.000 0.991 309 F HN 0.158 nan 8.300 nan 0.000 0.474 310 F N 1.208 121.161 119.950 0.006 0.000 2.202 310 F HA -0.214 4.313 4.527 0.000 0.000 0.301 310 F C 2.331 178.043 175.800 -0.146 0.000 1.082 310 F CA 1.888 59.829 58.000 -0.098 0.000 1.313 310 F CB -0.537 38.513 39.000 0.082 0.000 1.024 310 F HN -0.092 nan 8.300 nan 0.000 0.495 311 K N -0.805 119.536 120.400 -0.097 0.000 2.063 311 K HA -0.183 4.137 4.320 0.000 0.000 0.208 311 K C 1.704 178.145 176.600 -0.266 0.000 1.048 311 K CA 1.967 58.166 56.287 -0.146 0.000 0.928 311 K CB -0.352 32.108 32.500 -0.067 0.000 0.713 311 K HN 0.453 nan 8.250 nan 0.000 0.442 312 T N -3.404 110.976 114.554 -0.290 0.000 3.085 312 T HA 0.362 4.712 4.350 0.000 0.000 0.264 312 T C 1.452 175.998 174.700 -0.257 0.000 1.019 312 T CA 0.192 62.153 62.100 -0.232 0.000 0.910 312 T CB 0.735 69.499 68.868 -0.174 0.000 1.059 312 T HN 0.095 nan 8.240 nan 0.000 0.542 313 A N 2.166 124.650 122.820 -0.560 0.000 1.835 313 A HA 0.421 4.741 4.320 0.000 0.000 0.215 313 A C 2.414 179.778 177.584 -0.366 0.000 1.199 313 A CA 1.632 53.267 52.037 -0.671 0.000 0.615 313 A CB -1.483 16.953 19.000 -0.939 0.000 0.838 313 A HN 1.538 nan 8.150 nan 0.000 0.444 314 G N -1.382 107.179 108.800 -0.399 0.000 2.179 314 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 314 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 314 G C 0.330 175.094 174.900 -0.225 0.000 0.977 314 G CA 0.766 45.708 45.100 -0.264 0.000 0.641 314 G HN 1.593 nan 8.290 nan 0.000 0.533 315 I N -3.354 117.069 120.570 -0.245 0.000 3.206 315 I HA 0.772 4.942 4.170 0.000 0.000 0.313 315 I C 0.077 176.063 176.117 -0.218 0.000 1.103 315 I CA -1.508 59.688 61.300 -0.173 0.000 0.985 315 I CB 1.507 39.457 38.000 -0.084 0.000 1.240 315 I HN 0.063 nan 8.210 nan 0.000 0.464 316 Q N 1.656 121.350 119.800 -0.177 0.000 2.332 316 Q HA 0.450 4.790 4.340 0.000 0.000 0.263 316 Q C -1.461 174.499 176.000 -0.065 0.000 0.979 316 Q CA -0.041 55.654 55.803 -0.180 0.000 0.885 316 Q CB 0.881 29.603 28.738 -0.027 0.000 1.218 316 Q HN 0.612 nan 8.270 nan 0.000 0.405 317 I N 4.338 124.893 120.570 -0.025 0.000 2.410 317 I HA 0.255 4.425 4.170 0.000 0.000 0.286 317 I C -1.008 175.108 176.117 -0.002 0.000 1.009 317 I CA -0.786 60.540 61.300 0.042 0.000 1.111 317 I CB 1.980 40.108 38.000 0.213 0.000 1.262 317 I HN 0.368 nan 8.210 nan 0.000 0.443 318 V N 5.518 125.438 119.914 0.010 0.000 2.394 318 V HA 0.630 4.750 4.120 0.000 0.000 0.282 318 V C 0.491 176.666 176.094 0.134 0.000 1.031 318 V CA -0.675 61.624 62.300 -0.001 0.000 0.881 318 V CB 1.400 33.186 31.823 -0.061 0.000 0.982 318 V HN 0.785 nan 8.190 nan 0.000 0.451 319 A N 2.971 125.842 122.820 0.085 0.000 2.276 319 A HA 0.593 4.913 4.320 0.000 0.000 0.300 319 A C 0.260 177.879 177.584 0.058 0.000 1.235 319 A CA -0.166 51.920 52.037 0.081 0.000 0.867 319 A CB 0.724 19.693 19.000 -0.052 0.000 1.137 319 A HN 0.918 nan 8.150 nan 0.000 0.527 320 D N 0.855 121.294 120.400 0.066 0.000 3.074 320 D HA -0.004 4.636 4.640 0.000 0.000 0.227 320 D C 0.650 176.955 176.300 0.009 0.000 1.553 320 D CA 0.535 54.555 54.000 0.033 0.000 1.347 320 D CB 0.089 40.908 40.800 0.032 0.000 1.021 320 D HN 0.351 nan 8.370 nan 0.000 0.260 321 D N 0.390 120.798 120.400 0.013 0.000 2.264 321 D HA -0.088 4.552 4.640 0.000 0.000 0.208 321 D C 2.066 178.322 176.300 -0.073 0.000 0.966 321 D CA 0.303 54.296 54.000 -0.011 0.000 0.864 321 D CB -0.013 40.780 40.800 -0.012 0.000 0.933 321 D HN 0.183 nan 8.370 nan 0.000 0.499 322 L N 0.849 121.978 121.223 -0.157 0.000 2.046 322 L HA -0.146 4.194 4.340 0.000 0.000 0.208 322 L C 2.163 178.874 176.870 -0.265 0.000 1.077 322 L CA 1.962 56.547 54.840 -0.426 0.000 0.747 322 L CB -0.645 40.840 42.059 -0.956 0.000 0.896 322 L HN 0.092 nan 8.230 nan 0.000 0.432 323 T N -4.105 110.367 114.554 -0.136 0.000 3.015 323 T HA 0.105 4.455 4.350 0.000 0.000 0.250 323 T C 1.022 175.717 174.700 -0.008 0.000 1.057 323 T CA 0.401 62.474 62.100 -0.046 0.000 1.066 323 T CB -0.609 68.262 68.868 0.004 0.000 0.959 323 T HN 0.595 nan 8.240 nan 0.000 0.488 324 V N 0.859 120.776 119.914 0.004 0.000 4.931 324 V HA -0.278 3.842 4.120 0.000 0.000 0.254 324 V C 0.412 176.520 176.094 0.023 0.000 0.620 324 V CA 0.888 63.204 62.300 0.026 0.000 0.715 324 V CB -3.494 28.363 31.823 0.056 0.000 0.589 324 V HN 0.776 nan 8.190 nan 0.000 0.982 325 T N -1.775 112.786 114.554 0.012 0.000 3.897 325 T HA -0.329 4.021 4.350 0.000 0.000 0.353 325 T C 0.238 174.934 174.700 -0.006 0.000 0.758 325 T CA 1.749 63.850 62.100 0.002 0.000 1.883 325 T CB -1.950 66.921 68.868 0.006 0.000 1.849 325 T HN 1.391 nan 8.240 nan 0.000 0.791 326 N N 0.770 119.467 118.700 -0.006 0.000 2.469 326 N HA 0.350 5.090 4.740 0.000 0.000 0.253 326 N C -1.667 173.818 175.510 -0.042 0.000 0.970 326 N CA -2.511 50.533 53.050 -0.009 0.000 0.940 326 N CB 1.519 40.021 38.487 0.024 0.000 1.128 326 N HN -0.145 nan 8.380 nan 0.000 0.503 327 P HA -0.279 nan 4.420 nan 0.000 0.217 327 P C 0.667 177.911 177.300 -0.093 0.000 1.151 327 P CA 1.732 64.784 63.100 -0.080 0.000 0.849 327 P CB 0.139 31.799 31.700 -0.066 0.000 0.787 328 K N -0.328 120.025 120.400 -0.077 0.000 2.057 328 K HA -0.077 4.243 4.320 0.000 0.000 0.206 328 K C 2.132 178.665 176.600 -0.111 0.000 1.050 328 K CA 1.114 57.345 56.287 -0.093 0.000 0.935 328 K CB -0.565 31.887 32.500 -0.080 0.000 0.715 328 K HN 0.032 nan 8.250 nan 0.000 0.439 329 R N 0.763 121.210 120.500 -0.088 0.000 2.092 329 R HA 0.022 4.362 4.340 0.000 0.000 0.231 329 R C 2.423 178.708 176.300 -0.024 0.000 1.119 329 R CA 1.383 57.457 56.100 -0.043 0.000 0.970 329 R CB -0.461 29.815 30.300 -0.040 0.000 0.864 329 R HN 0.261 nan 8.270 nan 0.000 0.440 330 I N 0.683 121.198 120.570 -0.091 0.000 2.179 330 I HA -0.263 3.907 4.170 0.000 0.000 0.242 330 I C 2.674 178.632 176.117 -0.264 0.000 1.088 330 I CA 1.260 62.451 61.300 -0.182 0.000 1.357 330 I CB -0.484 37.382 38.000 -0.225 0.000 1.051 330 I HN 0.157 nan 8.210 nan 0.000 0.409 331 A N 0.523 123.211 122.820 -0.221 0.000 1.892 331 A HA -0.244 4.076 4.320 0.000 0.000 0.218 331 A C 2.393 179.845 177.584 -0.221 0.000 1.188 331 A CA 2.707 54.608 52.037 -0.226 0.000 0.631 331 A CB -1.228 17.666 19.000 -0.177 0.000 0.822 331 A HN 0.411 nan 8.150 nan 0.000 0.447 332 T N 0.245 114.666 114.554 -0.222 0.000 2.746 332 T HA -0.000 4.350 4.350 0.000 0.000 0.267 332 T C 2.220 176.764 174.700 -0.259 0.000 1.039 332 T CA 1.577 63.475 62.100 -0.336 0.000 1.142 332 T CB -0.494 68.042 68.868 -0.554 0.000 0.866 332 T HN 0.624 nan 8.240 nan 0.000 0.444 333 A N 1.149 123.952 122.820 -0.029 0.000 1.908 333 A HA -0.048 4.272 4.320 0.000 0.000 0.218 333 A C 2.294 179.981 177.584 0.172 0.000 1.181 333 A CA 1.271 53.460 52.037 0.254 0.000 0.627 333 A CB -0.796 18.421 19.000 0.362 0.000 0.818 333 A HN 0.523 nan 8.150 nan 0.000 0.445 334 I N -0.767 119.743 120.570 -0.100 0.000 2.179 334 I HA -0.255 3.915 4.170 0.000 0.000 0.242 334 I C 2.608 178.699 176.117 -0.044 0.000 1.088 334 I CA 1.792 63.002 61.300 -0.150 0.000 1.357 334 I CB -0.369 37.359 38.000 -0.453 0.000 1.051 334 I HN 0.556 nan 8.210 nan 0.000 0.409 335 E N 1.695 121.831 120.200 -0.106 0.000 2.085 335 E HA -0.258 4.092 4.350 0.000 0.000 0.194 335 E C 1.799 178.367 176.600 -0.053 0.000 0.994 335 E CA 1.427 57.772 56.400 -0.091 0.000 0.801 335 E CB 0.080 29.696 29.700 -0.141 0.000 0.743 335 E HN 0.433 nan 8.360 nan 0.000 0.453 336 K N 0.344 120.713 120.400 -0.052 0.000 2.487 336 K HA 0.026 4.346 4.320 0.000 0.000 0.192 336 K C -0.181 176.463 176.600 0.073 0.000 1.027 336 K CA 0.240 56.532 56.287 0.008 0.000 1.054 336 K CB 0.159 32.664 32.500 0.010 0.000 0.824 336 K HN 0.043 nan 8.250 nan 0.000 0.510 337 K N -0.098 120.332 120.400 0.050 0.000 3.278 337 K HA -0.251 4.069 4.320 0.000 0.000 0.270 337 K C 0.574 177.069 176.600 -0.174 0.000 0.955 337 K CA 0.247 56.495 56.287 -0.064 0.000 0.723 337 K CB -1.510 30.998 32.500 0.012 0.000 1.382 337 K HN 0.340 nan 8.250 nan 0.000 0.461 338 A N -0.116 122.691 122.820 -0.021 0.000 2.081 338 A HA 0.503 4.823 4.320 0.000 0.000 0.214 338 A C 0.895 178.497 177.584 0.029 0.000 1.158 338 A CA 1.272 53.391 52.037 0.137 0.000 0.724 338 A CB 0.285 19.419 19.000 0.224 0.000 0.826 338 A HN 0.759 nan 8.150 nan 0.000 0.463 339 A N -0.768 121.798 122.820 -0.424 0.000 2.483 339 A HA 0.547 4.867 4.320 0.000 0.000 0.306 339 A C -1.338 175.557 177.584 -1.148 0.000 1.137 339 A CA 0.254 51.986 52.037 -0.509 0.000 0.626 339 A CB 0.125 18.938 19.000 -0.311 0.000 1.352 339 A HN 0.301 nan 8.150 nan 0.000 0.508 340 D N -1.388 118.434 120.400 -0.962 0.000 2.651 340 D HA 0.547 5.187 4.640 0.000 0.000 0.280 340 D C -0.263 175.511 176.300 -0.875 0.000 1.496 340 D CA 0.762 54.028 54.000 -1.224 0.000 0.792 340 D CB 0.440 41.141 40.800 -0.165 0.000 1.144 340 D HN 1.388 nan 8.370 nan 0.000 0.470 341 A N 0.233 122.542 122.820 -0.852 0.000 2.517 341 A HA 0.615 4.935 4.320 0.000 0.000 0.297 341 A C -1.952 175.580 177.584 -0.086 0.000 1.050 341 A CA -0.926 50.979 52.037 -0.221 0.000 0.694 341 A CB 1.484 20.470 19.000 -0.024 0.000 1.277 341 A HN 0.202 nan 8.150 nan 0.000 0.400 342 L N 2.194 123.521 121.223 0.173 0.000 2.307 342 L HA 0.772 5.112 4.340 0.000 0.000 0.284 342 L C -0.946 175.960 176.870 0.061 0.000 1.023 342 L CA -0.657 54.302 54.840 0.199 0.000 0.810 342 L CB 1.388 43.584 42.059 0.227 0.000 1.231 342 L HN 0.707 nan 8.230 nan 0.000 0.423 343 L N 5.333 126.582 121.223 0.043 0.000 2.313 343 L HA 0.426 4.766 4.340 0.000 0.000 0.282 343 L C -0.845 176.039 176.870 0.023 0.000 1.092 343 L CA 0.140 54.988 54.840 0.014 0.000 0.831 343 L CB 1.033 43.098 42.059 0.011 0.000 1.159 343 L HN 0.742 nan 8.230 nan 0.000 0.442 344 L N 6.099 127.333 121.223 0.018 0.000 2.265 344 L HA 0.461 4.801 4.340 0.000 0.000 0.289 344 L C -0.743 176.150 176.870 0.039 0.000 1.033 344 L CA -0.005 54.847 54.840 0.020 0.000 0.814 344 L CB 0.491 42.555 42.059 0.008 0.000 1.203 344 L HN 0.566 nan 8.230 nan 0.000 0.423 345 K N 4.507 124.929 120.400 0.036 0.000 2.521 345 K HA 0.220 4.540 4.320 0.000 0.000 0.248 345 K C 0.963 177.582 176.600 0.032 0.000 0.978 345 K CA -0.327 55.987 56.287 0.044 0.000 0.947 345 K CB 1.756 34.281 32.500 0.040 0.000 1.165 345 K HN 0.596 nan 8.250 nan 0.000 0.445 346 V N 0.545 120.483 119.914 0.041 0.000 2.380 346 V HA -0.309 3.811 4.120 0.000 0.000 0.251 346 V C 1.613 177.704 176.094 -0.006 0.000 1.063 346 V CA 2.098 64.411 62.300 0.022 0.000 1.055 346 V CB -0.484 31.357 31.823 0.030 0.000 0.657 346 V HN 0.845 nan 8.190 nan 0.000 0.455 347 N N 0.263 118.957 118.700 -0.009 0.000 2.515 347 N HA -0.147 4.593 4.740 0.000 0.000 0.185 347 N C 1.741 177.242 175.510 -0.014 0.000 1.109 347 N CA 1.511 54.547 53.050 -0.023 0.000 0.903 347 N CB -0.289 38.180 38.487 -0.031 0.000 0.969 347 N HN 0.751 nan 8.380 nan 0.000 0.450 348 Q N -0.181 119.618 119.800 -0.002 0.000 2.331 348 Q HA 0.221 4.561 4.340 0.000 0.000 0.203 348 Q C 1.611 177.611 176.000 0.000 0.000 0.944 348 Q CA 0.479 56.283 55.803 0.002 0.000 0.892 348 Q CB 0.196 28.941 28.738 0.012 0.000 0.983 348 Q HN 0.470 nan 8.270 nan 0.000 0.482 349 I N -2.421 118.147 120.570 -0.003 0.000 3.790 349 I HA 0.168 4.338 4.170 0.000 0.000 0.305 349 I C 1.033 177.143 176.117 -0.012 0.000 1.253 349 I CA 0.945 62.242 61.300 -0.005 0.000 1.355 349 I CB 0.667 38.664 38.000 -0.005 0.000 1.137 349 I HN 0.352 nan 8.210 nan 0.000 0.435 350 G N 1.095 109.884 108.800 -0.019 0.000 2.234 350 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 350 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 350 G C 0.488 175.370 174.900 -0.030 0.000 0.997 350 G CA 0.435 45.519 45.100 -0.028 0.000 0.623 350 G HN 0.572 nan 8.290 nan 0.000 0.514 351 T N -2.423 112.119 114.554 -0.020 0.000 2.896 351 T HA 0.668 5.018 4.350 0.000 0.000 0.297 351 T C 0.959 175.653 174.700 -0.009 0.000 1.108 351 T CA 0.053 62.144 62.100 -0.015 0.000 1.004 351 T CB 2.087 70.960 68.868 0.008 0.000 1.159 351 T HN 0.947 nan 8.240 nan 0.000 0.499 352 L N 1.900 123.119 121.223 -0.008 0.000 2.027 352 L HA 0.065 4.405 4.340 0.000 0.000 0.206 352 L C 2.569 179.463 176.870 0.041 0.000 1.074 352 L CA 2.013 56.868 54.840 0.026 0.000 0.745 352 L CB -1.188 40.897 42.059 0.044 0.000 0.898 352 L HN 0.847 nan 8.230 nan 0.000 0.433 353 S N -0.234 115.487 115.700 0.035 0.000 2.374 353 S HA -0.242 4.228 4.470 0.000 0.000 0.227 353 S C 1.774 176.384 174.600 0.017 0.000 1.037 353 S CA 1.825 60.042 58.200 0.029 0.000 1.024 353 S CB -0.402 62.816 63.200 0.031 0.000 0.861 353 S HN 0.587 nan 8.310 nan 0.000 0.456 354 E N 0.726 120.932 120.200 0.011 0.000 2.208 354 E HA -0.019 4.331 4.350 0.000 0.000 0.193 354 E C 2.201 178.800 176.600 -0.003 0.000 0.988 354 E CA 0.883 57.282 56.400 -0.000 0.000 0.828 354 E CB -0.079 29.619 29.700 -0.004 0.000 0.763 354 E HN 0.303 nan 8.360 nan 0.000 0.478 355 S N 0.701 116.407 115.700 0.009 0.000 2.368 355 S HA -0.086 4.384 4.470 0.000 0.000 0.224 355 S C 1.991 176.598 174.600 0.012 0.000 1.029 355 S CA 0.719 58.928 58.200 0.015 0.000 0.988 355 S CB -0.069 63.157 63.200 0.043 0.000 0.838 355 S HN 0.194 nan 8.310 nan 0.000 0.462 356 I N 1.340 121.926 120.570 0.027 0.000 2.252 356 I HA -0.170 4.000 4.170 0.000 0.000 0.245 356 I C 2.515 178.636 176.117 0.006 0.000 1.102 356 I CA 1.093 62.412 61.300 0.030 0.000 1.385 356 I CB -0.235 37.789 38.000 0.041 0.000 1.064 356 I HN 0.216 nan 8.210 nan 0.000 0.414 357 K N 1.328 121.724 120.400 -0.005 0.000 2.032 357 K HA -0.215 4.105 4.320 0.000 0.000 0.209 357 K C 2.229 178.797 176.600 -0.053 0.000 1.048 357 K CA 1.598 57.872 56.287 -0.021 0.000 0.927 357 K CB -0.139 32.348 32.500 -0.022 0.000 0.712 357 K HN 0.297 nan 8.250 nan 0.000 0.441 358 A N 1.026 123.809 122.820 -0.062 0.000 1.908 358 A HA -0.159 4.161 4.320 0.000 0.000 0.218 358 A C 2.301 179.792 177.584 -0.155 0.000 1.181 358 A CA 2.043 54.021 52.037 -0.098 0.000 0.627 358 A CB -0.772 18.184 19.000 -0.074 0.000 0.818 358 A HN 0.502 nan 8.150 nan 0.000 0.445 359 A N -0.911 121.808 122.820 -0.169 0.000 1.873 359 A HA -0.197 4.123 4.320 0.000 0.000 0.215 359 A C 2.133 179.481 177.584 -0.393 0.000 1.186 359 A CA 1.639 53.461 52.037 -0.358 0.000 0.616 359 A CB -0.610 18.237 19.000 -0.255 0.000 0.823 359 A HN 0.635 nan 8.150 nan 0.000 0.442 360 Q N -0.364 119.386 119.800 -0.084 0.000 2.096 360 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 360 Q C 1.503 177.501 176.000 -0.003 0.000 0.982 360 Q CA 1.600 57.447 55.803 0.073 0.000 0.850 360 Q CB -0.245 28.532 28.738 0.064 0.000 0.901 360 Q HN 0.613 nan 8.270 nan 0.000 0.422 361 D N -0.235 120.111 120.400 -0.090 0.000 2.144 361 D HA -0.092 4.548 4.640 0.000 0.000 0.199 361 D C 1.956 178.137 176.300 -0.199 0.000 0.984 361 D CA 0.983 54.903 54.000 -0.133 0.000 0.834 361 D CB -0.152 40.548 40.800 -0.167 0.000 0.955 361 D HN 0.058 nan 8.370 nan 0.000 0.465 362 S N 0.358 115.907 115.700 -0.251 0.000 2.355 362 S HA -0.106 4.364 4.470 0.000 0.000 0.222 362 S C 1.778 176.354 174.600 -0.039 0.000 1.031 362 S CA 0.618 58.655 58.200 -0.271 0.000 0.993 362 S CB -0.344 62.704 63.200 -0.253 0.000 0.859 362 S HN 0.145 nan 8.310 nan 0.000 0.453 363 F N 2.037 122.001 119.950 0.024 0.000 2.126 363 F HA -0.040 4.487 4.527 0.000 0.000 0.299 363 F C 2.622 178.428 175.800 0.009 0.000 1.096 363 F CA 0.365 58.391 58.000 0.044 0.000 1.255 363 F CB -1.282 37.729 39.000 0.019 0.000 0.997 363 F HN 0.186 nan 8.300 nan 0.000 0.479 364 A N -0.302 122.614 122.820 0.160 0.000 2.019 364 A HA 0.042 4.362 4.320 0.000 0.000 0.219 364 A C 2.204 179.804 177.584 0.026 0.000 1.164 364 A CA 1.532 53.604 52.037 0.058 0.000 0.644 364 A CB -1.079 17.926 19.000 0.008 0.000 0.805 364 A HN 0.268 nan 8.150 nan 0.000 0.449 365 A N -1.954 120.862 122.820 -0.006 0.000 2.307 365 A HA 0.443 4.763 4.320 0.000 0.000 0.218 365 A C 1.678 179.369 177.584 0.177 0.000 1.228 365 A CA 1.037 53.061 52.037 -0.022 0.000 0.857 365 A CB -0.858 17.969 19.000 -0.289 0.000 0.897 365 A HN 1.818 nan 8.150 nan 0.000 0.495 366 G N -2.379 106.566 108.800 0.241 0.000 2.159 366 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 366 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 366 G C -0.084 175.186 174.900 0.616 0.000 0.977 366 G CA 0.260 45.578 45.100 0.364 0.000 0.652 366 G HN 0.367 nan 8.290 nan 0.000 0.531 367 W N 0.531 121.948 121.300 0.195 0.000 2.183 367 W HA 0.632 5.292 4.660 -0.000 0.000 0.348 367 W C 1.048 177.603 176.519 0.061 0.000 1.257 367 W CA 0.275 57.684 57.345 0.106 0.000 1.324 367 W CB 0.537 30.010 29.460 0.022 0.000 1.144 367 W HN 0.420 nan 8.180 nan 0.000 0.622 368 G N -0.065 108.746 108.800 0.019 0.000 2.522 368 G HA2 0.584 4.544 3.960 0.000 0.000 0.304 368 G HA3 0.584 4.544 3.960 0.000 0.000 0.304 368 G C -1.710 173.232 174.900 0.070 0.000 1.210 368 G CA -0.655 44.411 45.100 -0.057 0.000 0.960 368 G HN 0.268 nan 8.290 nan 0.000 0.497 369 V N 0.888 120.854 119.914 0.086 0.000 2.569 369 V HA 0.432 4.552 4.120 0.000 0.000 0.301 369 V C -0.322 175.804 176.094 0.054 0.000 1.044 369 V CA -0.502 61.789 62.300 -0.016 0.000 0.874 369 V CB 1.725 33.389 31.823 -0.265 0.000 1.002 369 V HN 0.797 nan 8.190 nan 0.000 0.424 370 M N 5.460 125.067 119.600 0.013 0.000 2.114 370 M HA 0.568 5.048 4.480 0.000 0.000 0.332 370 M C -1.136 175.167 176.300 0.004 0.000 1.014 370 M CA -0.500 54.794 55.300 -0.011 0.000 0.956 370 M CB 1.413 33.941 32.600 -0.120 0.000 1.551 370 M HN 0.482 nan 8.290 nan 0.000 0.427 371 V N 3.784 123.719 119.914 0.035 0.000 2.614 371 V HA 0.350 4.470 4.120 0.000 0.000 0.291 371 V C 0.146 176.261 176.094 0.034 0.000 1.049 371 V CA -0.031 62.298 62.300 0.049 0.000 1.038 371 V CB 1.353 33.220 31.823 0.072 0.000 0.980 371 V HN 0.907 nan 8.190 nan 0.000 0.481 372 S N 3.003 118.737 115.700 0.056 0.000 2.570 372 S HA 0.570 5.040 4.470 0.000 0.000 0.286 372 S C -0.439 174.258 174.600 0.161 0.000 1.099 372 S CA -0.832 57.413 58.200 0.075 0.000 0.913 372 S CB 1.224 64.475 63.200 0.085 0.000 1.085 372 S HN 0.980 nan 8.310 nan 0.000 0.480 373 H N 1.514 120.610 119.070 0.044 0.000 2.509 373 H HA 0.723 5.279 4.556 0.000 0.000 0.360 373 H C -0.202 175.143 175.328 0.028 0.000 1.398 373 H CA -1.147 54.925 56.048 0.041 0.000 1.429 373 H CB 0.470 30.254 29.762 0.037 0.000 1.611 373 H HN 0.324 nan 8.280 nan 0.000 0.606 374 R N -0.249 120.235 120.500 -0.027 0.000 2.888 374 R HA 0.200 4.540 4.340 0.000 0.000 0.266 374 R C 0.913 177.020 176.300 -0.322 0.000 1.020 374 R CA -0.959 55.061 56.100 -0.134 0.000 0.963 374 R CB 1.489 31.759 30.300 -0.051 0.000 1.197 374 R HN 0.746 nan 8.270 nan 0.000 0.481 375 S N 0.349 115.907 115.700 -0.237 0.000 2.359 375 S HA -0.103 4.367 4.470 0.000 0.000 0.223 375 S C 0.946 175.460 174.600 -0.144 0.000 1.039 375 S CA 1.949 60.024 58.200 -0.209 0.000 1.042 375 S CB -0.209 62.928 63.200 -0.106 0.000 0.915 375 S HN 0.695 nan 8.310 nan 0.000 0.439 376 G N 2.369 111.113 108.800 -0.093 0.000 2.696 376 G HA2 0.448 4.408 3.960 0.000 0.000 0.329 376 G HA3 0.448 4.408 3.960 0.000 0.000 0.329 376 G C -0.387 174.487 174.900 -0.043 0.000 0.973 376 G CA -0.368 44.700 45.100 -0.054 0.000 1.257 376 G HN 0.156 nan 8.290 nan 0.000 0.456 377 E N 0.458 120.639 120.200 -0.031 0.000 2.302 377 E HA 0.663 5.014 4.350 0.000 0.000 0.255 377 E C 0.656 177.268 176.600 0.019 0.000 1.099 377 E CA -0.295 56.107 56.400 0.002 0.000 0.929 377 E CB 1.884 31.598 29.700 0.024 0.000 1.203 377 E HN 0.548 nan 8.360 nan 0.000 0.459 378 T N -2.993 111.583 114.554 0.036 0.000 2.716 378 T HA 0.226 4.576 4.350 0.000 0.000 0.286 378 T C 0.704 175.436 174.700 0.053 0.000 1.052 378 T CA -0.654 61.470 62.100 0.040 0.000 1.024 378 T CB 0.965 69.850 68.868 0.028 0.000 1.349 378 T HN 0.398 nan 8.240 nan 0.000 0.525 379 E N 0.206 120.438 120.200 0.053 0.000 2.516 379 E HA -0.048 4.302 4.350 0.000 0.000 0.199 379 E C 0.041 176.681 176.600 0.066 0.000 1.069 379 E CA 0.063 56.497 56.400 0.056 0.000 0.876 379 E CB -0.257 29.473 29.700 0.051 0.000 0.843 379 E HN 0.658 nan 8.360 nan 0.000 0.530 380 D N 2.394 122.838 120.400 0.074 0.000 2.425 380 D HA -0.027 4.613 4.640 0.000 0.000 0.247 380 D C 0.648 177.021 176.300 0.121 0.000 1.147 380 D CA 0.452 54.512 54.000 0.100 0.000 0.879 380 D CB 1.352 42.211 40.800 0.099 0.000 1.179 380 D HN 0.102 nan 8.370 nan 0.000 0.456 381 T N 1.246 115.877 114.554 0.128 0.000 3.122 381 T HA -0.002 4.348 4.350 0.000 0.000 0.250 381 T C 1.823 176.595 174.700 0.120 0.000 1.067 381 T CA -0.467 61.697 62.100 0.106 0.000 0.966 381 T CB -0.453 68.454 68.868 0.064 0.000 1.002 381 T HN 0.362 nan 8.240 nan 0.000 0.542 382 F N 3.369 123.351 119.950 0.054 0.000 2.063 382 F HA -0.247 4.280 4.527 0.000 0.000 0.297 382 F C 1.873 177.708 175.800 0.057 0.000 1.099 382 F CA 2.288 60.323 58.000 0.059 0.000 1.220 382 F CB -0.360 38.671 39.000 0.053 0.000 0.972 382 F HN 0.368 nan 8.300 nan 0.000 0.487 383 I N -1.257 119.443 120.570 0.218 0.000 2.700 383 I HA -0.079 4.091 4.170 0.000 0.000 0.261 383 I C 2.153 178.275 176.117 0.007 0.000 1.219 383 I CA 1.278 62.656 61.300 0.131 0.000 1.463 383 I CB -1.017 37.086 38.000 0.171 0.000 1.092 383 I HN 0.150 nan 8.210 nan 0.000 0.452 384 A N 1.897 124.703 122.820 -0.022 0.000 1.855 384 A HA -0.209 4.111 4.320 0.000 0.000 0.215 384 A C 1.829 179.345 177.584 -0.113 0.000 1.191 384 A CA 2.227 54.224 52.037 -0.067 0.000 0.613 384 A CB -0.992 17.967 19.000 -0.069 0.000 0.829 384 A HN 0.503 nan 8.150 nan 0.000 0.442 385 D N -0.680 119.632 120.400 -0.147 0.000 2.144 385 D HA -0.117 4.523 4.640 0.000 0.000 0.199 385 D C 1.778 177.991 176.300 -0.146 0.000 0.984 385 D CA 1.136 55.061 54.000 -0.125 0.000 0.834 385 D CB -0.140 40.562 40.800 -0.163 0.000 0.955 385 D HN 0.333 nan 8.370 nan 0.000 0.465 386 L N 0.155 121.221 121.223 -0.262 0.000 2.056 386 L HA -0.079 4.261 4.340 0.000 0.000 0.207 386 L C 2.104 178.976 176.870 0.004 0.000 1.078 386 L CA 1.162 55.928 54.840 -0.125 0.000 0.749 386 L CB -0.424 41.611 42.059 -0.041 0.000 0.901 386 L HN -0.006 nan 8.230 nan 0.000 0.433 387 V N -1.306 118.612 119.914 0.007 0.000 2.490 387 V HA -0.218 3.902 4.120 0.000 0.000 0.250 387 V C 2.330 178.455 176.094 0.051 0.000 1.061 387 V CA 1.814 64.143 62.300 0.049 0.000 1.064 387 V CB 0.059 31.908 31.823 0.045 0.000 0.670 387 V HN 0.344 nan 8.190 nan 0.000 0.461 388 V N 0.537 120.457 119.914 0.010 0.000 2.323 388 V HA -0.059 4.061 4.120 0.000 0.000 0.244 388 V C 2.719 178.903 176.094 0.150 0.000 1.041 388 V CA 1.940 64.259 62.300 0.032 0.000 1.025 388 V CB -1.416 30.333 31.823 -0.122 0.000 0.656 388 V HN 0.601 nan 8.190 nan 0.000 0.451 389 G N -0.059 108.833 108.800 0.153 0.000 2.469 389 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 389 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 389 G C 1.548 176.522 174.900 0.124 0.000 1.150 389 G CA 0.973 46.174 45.100 0.169 0.000 0.763 389 G HN 0.474 nan 8.290 nan 0.000 0.561 390 L N -1.053 120.244 121.223 0.124 0.000 2.395 390 L HA 0.189 4.529 4.340 0.000 0.000 0.218 390 L C 1.781 178.735 176.870 0.140 0.000 1.130 390 L CA 0.437 55.381 54.840 0.175 0.000 0.826 390 L CB -0.009 42.188 42.059 0.229 0.000 0.941 390 L HN 0.302 nan 8.230 nan 0.000 0.451 391 R N 0.199 120.754 120.500 0.092 0.000 3.651 391 R HA -0.217 4.123 4.340 0.000 0.000 0.292 391 R C 1.393 177.715 176.300 0.037 0.000 1.161 391 R CA 0.664 56.778 56.100 0.023 0.000 0.787 391 R CB -1.640 28.611 30.300 -0.081 0.000 1.249 391 R HN 0.493 nan 8.270 nan 0.000 0.476 392 T N -3.781 110.874 114.554 0.170 0.000 2.904 392 T HA 0.088 4.438 4.350 0.000 0.000 0.267 392 T C 1.554 176.364 174.700 0.182 0.000 1.059 392 T CA 1.470 63.733 62.100 0.272 0.000 1.137 392 T CB 0.164 69.223 68.868 0.318 0.000 0.879 392 T HN 1.032 nan 8.240 nan 0.000 0.467 393 G N 1.396 110.279 108.800 0.137 0.000 2.143 393 G HA2 -0.208 3.752 3.960 0.000 0.000 0.249 393 G HA3 -0.208 3.752 3.960 0.000 0.000 0.249 393 G C -0.159 174.866 174.900 0.208 0.000 0.981 393 G CA 0.307 45.484 45.100 0.128 0.000 0.665 393 G HN 1.127 nan 8.290 nan 0.000 0.528 394 Q N -1.256 118.674 119.800 0.216 0.000 2.378 394 Q HA 0.758 5.098 4.340 0.000 0.000 0.262 394 Q C -1.146 174.961 176.000 0.177 0.000 0.978 394 Q CA -1.103 54.858 55.803 0.263 0.000 0.918 394 Q CB 1.993 30.934 28.738 0.338 0.000 1.415 394 Q HN 0.655 nan 8.270 nan 0.000 0.409 395 I N 1.315 122.009 120.570 0.206 0.000 2.730 395 I HA 0.542 4.712 4.170 0.000 0.000 0.298 395 I C -1.685 174.496 176.117 0.106 0.000 1.089 395 I CA -0.933 60.438 61.300 0.118 0.000 1.041 395 I CB 2.344 40.408 38.000 0.107 0.000 1.235 395 I HN 0.753 nan 8.210 nan 0.000 0.423 396 K N 4.475 124.863 120.400 -0.020 0.000 2.473 396 K HA 0.324 4.644 4.320 0.000 0.000 0.246 396 K C -0.596 175.775 176.600 -0.381 0.000 1.011 396 K CA -0.188 56.022 56.287 -0.128 0.000 0.984 396 K CB 1.144 33.548 32.500 -0.160 0.000 1.250 396 K HN 0.651 nan 8.250 nan 0.000 0.454 397 T N 2.125 116.476 114.554 -0.338 0.000 3.393 397 T HA 0.357 4.707 4.350 0.000 0.000 0.298 397 T C 0.034 174.605 174.700 -0.215 0.000 1.004 397 T CA 0.417 62.294 62.100 -0.371 0.000 0.956 397 T CB -0.048 68.793 68.868 -0.046 0.000 1.182 397 T HN 0.933 nan 8.240 nan 0.000 0.497 398 G N 1.102 109.734 108.800 -0.281 0.000 2.631 398 G HA2 0.313 4.273 3.960 0.000 0.000 0.504 398 G HA3 0.313 4.273 3.960 0.000 0.000 0.504 398 G C -0.043 174.832 174.900 -0.042 0.000 1.306 398 G CA -0.455 44.668 45.100 0.037 0.000 0.897 398 G HN 0.844 nan 8.290 nan 0.000 0.520 399 A N 0.267 123.048 122.820 -0.065 0.000 2.296 399 A HA 0.765 5.085 4.320 0.000 0.000 0.264 399 A C -1.226 176.165 177.584 -0.322 0.000 1.097 399 A CA -0.264 51.619 52.037 -0.257 0.000 0.811 399 A CB 0.273 19.054 19.000 -0.364 0.000 1.072 399 A HN 0.854 nan 8.150 nan 0.000 0.495 400 P HA 0.377 nan 4.420 nan 0.000 0.228 400 P C -0.718 176.356 177.300 -0.377 0.000 1.748 400 P CA 0.657 63.530 63.100 -0.378 0.000 0.909 400 P CB -0.323 31.161 31.700 -0.361 0.000 1.882 401 A N 0.996 123.655 122.820 -0.268 0.000 2.566 401 A HA 0.741 5.061 4.320 0.000 0.000 0.297 401 A C -0.777 176.792 177.584 -0.026 0.000 1.059 401 A CA -0.723 51.258 52.037 -0.094 0.000 0.691 401 A CB 1.274 20.274 19.000 -0.000 0.000 1.282 401 A HN 0.169 nan 8.150 nan 0.000 0.401 402 R N 1.023 121.534 120.500 0.019 0.000 1.210 402 R HA -0.102 4.238 4.340 0.000 0.000 0.422 402 R C 0.488 176.805 176.300 0.027 0.000 1.319 402 R CA 0.505 56.622 56.100 0.028 0.000 0.951 402 R CB -1.466 28.850 30.300 0.027 0.000 3.017 402 R HN 0.854 nan 8.270 nan 0.000 0.506 403 S N 1.664 117.384 115.700 0.033 0.000 2.469 403 S HA -0.159 4.311 4.470 0.000 0.000 0.238 403 S C 1.700 176.326 174.600 0.042 0.000 0.998 403 S CA 1.347 59.568 58.200 0.036 0.000 0.957 403 S CB -0.053 63.168 63.200 0.036 0.000 0.764 403 S HN 0.728 nan 8.310 nan 0.000 0.514 404 E N 1.640 121.866 120.200 0.044 0.000 2.338 404 E HA -0.134 4.216 4.350 0.000 0.000 0.197 404 E C 1.466 178.108 176.600 0.069 0.000 1.007 404 E CA 0.687 57.119 56.400 0.054 0.000 0.849 404 E CB -0.090 29.639 29.700 0.047 0.000 0.774 404 E HN 0.358 nan 8.360 nan 0.000 0.506 405 R N 0.531 121.068 120.500 0.063 0.000 2.062 405 R HA 0.220 4.560 4.340 0.000 0.000 0.218 405 R C 2.754 179.082 176.300 0.048 0.000 1.161 405 R CA 0.478 56.619 56.100 0.069 0.000 0.994 405 R CB -1.015 29.315 30.300 0.051 0.000 0.888 405 R HN 0.193 nan 8.270 nan 0.000 0.442 406 L N 1.395 122.637 121.223 0.032 0.000 2.191 406 L HA -0.060 4.280 4.340 0.000 0.000 0.212 406 L C 2.579 179.477 176.870 0.047 0.000 1.103 406 L CA 1.315 56.175 54.840 0.034 0.000 0.769 406 L CB -0.677 41.397 42.059 0.024 0.000 0.908 406 L HN 0.154 nan 8.230 nan 0.000 0.438 407 A N -0.030 122.819 122.820 0.049 0.000 1.940 407 A HA -0.243 4.077 4.320 0.000 0.000 0.219 407 A C 2.292 179.906 177.584 0.050 0.000 1.176 407 A CA 1.844 53.911 52.037 0.050 0.000 0.631 407 A CB -0.306 18.726 19.000 0.054 0.000 0.814 407 A HN 0.228 nan 8.150 nan 0.000 0.446 408 K N -0.034 120.399 120.400 0.056 0.000 2.062 408 K HA 0.115 4.435 4.320 0.000 0.000 0.205 408 K C 1.748 178.373 176.600 0.042 0.000 1.051 408 K CA 1.014 57.328 56.287 0.046 0.000 0.941 408 K CB -0.580 31.954 32.500 0.056 0.000 0.719 408 K HN 0.502 nan 8.250 nan 0.000 0.440 409 L N 0.956 122.230 121.223 0.085 0.000 2.083 409 L HA -0.190 4.150 4.340 0.000 0.000 0.209 409 L C 1.704 178.667 176.870 0.155 0.000 1.083 409 L CA 1.015 55.961 54.840 0.175 0.000 0.752 409 L CB -0.509 41.642 42.059 0.153 0.000 0.899 409 L HN 0.221 nan 8.230 nan 0.000 0.433 410 N N -0.143 118.609 118.700 0.087 0.000 2.142 410 N HA -0.209 4.531 4.740 0.000 0.000 0.186 410 N C 1.877 177.404 175.510 0.027 0.000 1.023 410 N CA 1.019 54.108 53.050 0.065 0.000 0.852 410 N CB -0.223 38.292 38.487 0.047 0.000 0.998 410 N HN 0.273 nan 8.380 nan 0.000 0.424 411 Q N 0.959 120.761 119.800 0.003 0.000 2.096 411 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 411 Q C 1.962 177.892 176.000 -0.116 0.000 0.982 411 Q CA 1.183 56.964 55.803 -0.035 0.000 0.850 411 Q CB -0.350 28.375 28.738 -0.022 0.000 0.901 411 Q HN 0.370 nan 8.270 nan 0.000 0.422 412 L N -0.410 120.692 121.223 -0.200 0.000 2.131 412 L HA -0.154 4.186 4.340 0.000 0.000 0.210 412 L C 2.245 178.888 176.870 -0.378 0.000 1.092 412 L CA 0.670 55.218 54.840 -0.486 0.000 0.759 412 L CB -0.367 41.125 42.059 -0.944 0.000 0.903 412 L HN 0.297 nan 8.230 nan 0.000 0.435 413 L N -0.681 120.495 121.223 -0.079 0.000 2.017 413 L HA -0.203 4.137 4.340 0.000 0.000 0.208 413 L C 2.865 179.722 176.870 -0.020 0.000 1.073 413 L CA 1.339 56.216 54.840 0.060 0.000 0.745 413 L CB -0.425 41.702 42.059 0.114 0.000 0.894 413 L HN 0.214 nan 8.230 nan 0.000 0.432 414 R N -0.052 120.424 120.500 -0.040 0.000 2.081 414 R HA -0.125 4.215 4.340 0.000 0.000 0.235 414 R C 2.264 178.515 176.300 -0.082 0.000 1.131 414 R CA 1.322 57.399 56.100 -0.038 0.000 0.960 414 R CB -0.430 29.859 30.300 -0.018 0.000 0.856 414 R HN 0.317 nan 8.270 nan 0.000 0.436 415 I N 0.858 121.329 120.570 -0.166 0.000 2.179 415 I HA -0.282 3.888 4.170 0.000 0.000 0.242 415 I C 2.667 178.624 176.117 -0.266 0.000 1.088 415 I CA 1.385 62.504 61.300 -0.302 0.000 1.357 415 I CB -0.303 37.369 38.000 -0.546 0.000 1.051 415 I HN 0.270 nan 8.210 nan 0.000 0.409 416 E N 1.038 121.112 120.200 -0.210 0.000 2.085 416 E HA -0.320 4.030 4.350 0.000 0.000 0.194 416 E C 2.139 178.702 176.600 -0.062 0.000 0.994 416 E CA 1.699 58.029 56.400 -0.117 0.000 0.801 416 E CB -0.076 29.603 29.700 -0.035 0.000 0.743 416 E HN 0.492 nan 8.360 nan 0.000 0.453 417 E N 0.349 120.521 120.200 -0.045 0.000 2.072 417 E HA -0.251 4.099 4.350 0.000 0.000 0.191 417 E C 2.067 178.655 176.600 -0.021 0.000 0.985 417 E CA 1.223 57.612 56.400 -0.019 0.000 0.801 417 E CB -0.071 29.624 29.700 -0.008 0.000 0.750 417 E HN 0.355 nan 8.360 nan 0.000 0.452 418 E N 0.312 120.492 120.200 -0.034 0.000 2.106 418 E HA -0.171 4.179 4.350 0.000 0.000 0.192 418 E C 2.149 178.742 176.600 -0.013 0.000 0.984 418 E CA 0.763 57.156 56.400 -0.011 0.000 0.806 418 E CB -0.005 29.704 29.700 0.015 0.000 0.750 418 E HN 0.331 nan 8.360 nan 0.000 0.458 419 L N -0.023 121.169 121.223 -0.053 0.000 2.313 419 L HA 0.083 4.423 4.340 0.000 0.000 0.214 419 L C 1.732 178.607 176.870 0.009 0.000 1.119 419 L CA 0.375 55.193 54.840 -0.037 0.000 0.809 419 L CB -0.686 41.309 42.059 -0.105 0.000 0.933 419 L HN 0.415 nan 8.230 nan 0.000 0.449 420 G N 0.886 109.690 108.800 0.006 0.000 2.651 420 G HA2 -0.433 3.527 3.960 0.000 0.000 0.315 420 G HA3 -0.433 3.527 3.960 0.000 0.000 0.315 420 G C 0.415 175.336 174.900 0.035 0.000 1.258 420 G CA 0.683 45.796 45.100 0.021 0.000 1.002 420 G HN 0.311 nan 8.290 nan 0.000 0.551 421 D N 1.641 122.066 120.400 0.041 0.000 2.378 421 D HA 0.039 4.679 4.640 0.000 0.000 0.222 421 D C 1.797 178.137 176.300 0.068 0.000 0.980 421 D CA 0.607 54.637 54.000 0.049 0.000 0.907 421 D CB -0.142 40.683 40.800 0.042 0.000 0.899 421 D HN 0.313 nan 8.370 nan 0.000 0.527 422 N N 0.252 119.003 118.700 0.086 0.000 2.362 422 N HA 0.180 4.920 4.740 0.000 0.000 0.204 422 N C -0.349 175.268 175.510 0.179 0.000 1.166 422 N CA 0.093 53.226 53.050 0.139 0.000 0.831 422 N CB 0.600 39.201 38.487 0.190 0.000 1.008 422 N HN 0.038 nan 8.380 nan 0.000 0.472 423 A N -0.015 122.877 122.820 0.119 0.000 2.475 423 A HA 0.673 4.993 4.320 0.000 0.000 0.301 423 A C -0.466 177.187 177.584 0.115 0.000 1.059 423 A CA -0.677 51.435 52.037 0.124 0.000 0.710 423 A CB 1.601 20.641 19.000 0.066 0.000 1.288 423 A HN -0.028 nan 8.150 nan 0.000 0.408 424 V N -0.700 119.291 119.914 0.129 0.000 2.876 424 V HA 0.855 4.975 4.120 0.000 0.000 0.312 424 V C -0.777 175.445 176.094 0.214 0.000 1.085 424 V CA -0.883 61.504 62.300 0.144 0.000 0.945 424 V CB 1.546 33.426 31.823 0.095 0.000 1.017 424 V HN 1.115 nan 8.190 nan 0.000 0.428 425 F N 4.205 124.201 119.950 0.076 0.000 2.420 425 F HA 0.747 5.274 4.527 0.000 0.000 0.352 425 F C 1.269 177.131 175.800 0.105 0.000 1.108 425 F CA -0.173 57.889 58.000 0.104 0.000 1.162 425 F CB 1.568 40.628 39.000 0.101 0.000 1.118 425 F HN 0.900 nan 8.300 nan 0.000 0.510 426 A N 5.194 127.746 122.820 -0.446 0.000 1.948 426 A HA 0.152 4.472 4.320 0.000 0.000 0.220 426 A C 2.011 179.367 177.584 -0.380 0.000 1.177 426 A CA 1.613 53.456 52.037 -0.323 0.000 0.636 426 A CB -1.617 17.286 19.000 -0.161 0.000 0.815 426 A HN 1.732 nan 8.150 nan 0.000 0.449 427 G N -0.689 107.598 108.800 -0.855 0.000 2.634 427 G HA2 -0.379 3.581 3.960 0.000 0.000 0.309 427 G HA3 -0.379 3.581 3.960 0.000 0.000 0.309 427 G C 0.627 175.523 174.900 -0.007 0.000 1.265 427 G CA 0.505 45.411 45.100 -0.325 0.000 0.998 427 G HN 0.426 nan 8.290 nan 0.000 0.551 428 E N 1.727 121.972 120.200 0.075 0.000 2.409 428 E HA -0.045 4.305 4.350 0.000 0.000 0.198 428 E C 1.471 178.105 176.600 0.058 0.000 1.024 428 E CA 0.754 57.242 56.400 0.147 0.000 0.861 428 E CB -0.220 29.532 29.700 0.087 0.000 0.788 428 E HN 0.496 nan 8.360 nan 0.000 0.521 429 N N 1.129 119.829 118.700 -0.001 0.000 2.378 429 N HA 0.016 4.756 4.740 0.000 0.000 0.243 429 N C 1.137 176.580 175.510 -0.112 0.000 1.137 429 N CA -0.119 52.881 53.050 -0.083 0.000 0.862 429 N CB -0.219 38.248 38.487 -0.033 0.000 1.116 429 N HN 0.218 nan 8.380 nan 0.000 0.499 430 F N 0.717 120.674 119.950 0.011 0.000 2.126 430 F HA -0.176 4.351 4.527 0.000 0.000 0.299 430 F C 2.373 178.226 175.800 0.089 0.000 1.096 430 F CA 1.178 59.203 58.000 0.042 0.000 1.255 430 F CB -0.828 38.233 39.000 0.101 0.000 0.997 430 F HN 0.110 nan 8.300 nan 0.000 0.479 431 H N -0.264 118.235 119.070 -0.952 0.000 2.353 431 H HA -0.161 4.395 4.556 0.000 0.000 0.298 431 H C 0.534 175.688 175.328 -0.291 0.000 1.103 431 H CA 2.402 58.096 56.048 -0.591 0.000 1.293 431 H CB -0.620 28.642 29.762 -0.833 0.000 1.372 431 H HN 0.589 nan 8.280 nan 0.000 0.501 432 H N -0.868 118.068 119.070 -0.222 0.000 2.505 432 H HA 0.229 4.785 4.556 0.000 0.000 0.260 432 H C 1.527 176.784 175.328 -0.118 0.000 1.232 432 H CA -0.040 55.907 56.048 -0.168 0.000 0.991 432 H CB 0.610 30.305 29.762 -0.112 0.000 1.729 432 H HN 0.512 nan 8.280 nan 0.000 0.561 433 G N 0.758 109.577 108.800 0.033 0.000 2.450 433 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 433 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 433 G C 1.615 176.462 174.900 -0.089 0.000 1.130 433 G CA 1.081 46.180 45.100 -0.003 0.000 0.760 433 G HN 0.598 nan 8.290 nan 0.000 0.557 434 D N 0.915 121.192 120.400 -0.205 0.000 2.221 434 D HA -0.117 4.523 4.640 0.000 0.000 0.204 434 D C 1.823 177.943 176.300 -0.301 0.000 0.982 434 D CA 0.970 54.706 54.000 -0.439 0.000 0.857 434 D CB -0.311 39.796 40.800 -1.155 0.000 0.934 434 D HN 0.338 nan 8.370 nan 0.000 0.475 435 K N -0.682 119.593 120.400 -0.208 0.000 2.374 435 K HA 0.162 4.482 4.320 0.000 0.000 0.196 435 K C 0.617 177.150 176.600 -0.110 0.000 1.023 435 K CA -0.642 55.542 56.287 -0.172 0.000 1.103 435 K CB 0.471 32.850 32.500 -0.201 0.000 0.848 435 K HN 0.007 nan 8.250 nan 0.000 0.528 436 L N 0.000 121.172 121.223 -0.085 0.000 2.949 436 L HA 0.000 4.340 4.340 0.000 0.000 0.249 436 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 436 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502