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 3o9z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTRFALTGLA GYIAPRHLKA IKEVGGVLVA SLDPATNVGL VDSFFPEAEF DATA SEQUENCE FTEPEAFEAY LEDLRDRGEG VDYLSIASPN HLHYPQIRMA LRLGANALSE DATA SEQUENCE KPLVLWPEEI ARLKELEART GRRVYTVLQL RVHPSLLALK ERLGQEKGAK DATA SEQUENCE DVVLTYVTGR GKWYGKSWKV DEAKSGGLAT NIGIHFFDLL AWLFGRALHV DATA SEQUENCE EVHARTPTVN AGYLELEGAR VRWFLSIDPS FVPEPLRRQG KRTYRSIAVD DATA SEQUENCE GEEVEFSEGF TDLHTEVYRK TLAGEGFGLD EAAEAIRVAA LLRTLPLSQP DATA SEQUENCE SPENRHPFLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.345 55.300 0.074 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 T N 3.521 118.114 114.554 0.065 0.000 2.916 2 T HA 0.325 4.678 4.350 0.004 0.000 0.303 2 T C 0.060 174.727 174.700 -0.055 0.000 1.025 2 T CA 0.100 62.173 62.100 -0.045 0.000 1.142 2 T CB 0.400 69.199 68.868 -0.115 0.000 0.947 2 T HN 0.493 nan 8.240 nan 0.000 0.544 3 R N 1.830 122.243 120.500 -0.145 0.000 2.294 3 R HA 0.491 4.833 4.340 0.004 0.000 0.319 3 R C -0.961 175.230 176.300 -0.183 0.000 0.984 3 R CA -0.364 55.694 56.100 -0.070 0.000 0.861 3 R CB 0.837 31.114 30.300 -0.038 0.000 1.104 3 R HN 0.485 nan 8.270 nan 0.000 0.451 4 F N 0.958 120.930 119.950 0.037 0.000 2.522 4 F HA 0.637 5.166 4.527 0.003 0.000 0.324 4 F C 0.326 176.159 175.800 0.055 0.000 1.077 4 F CA -0.690 57.351 58.000 0.070 0.000 0.944 4 F CB 2.037 41.063 39.000 0.044 0.000 1.175 4 F HN 0.479 nan 8.300 nan 0.000 0.468 5 A N 2.557 125.557 122.820 0.300 0.000 2.354 5 A HA 0.866 5.188 4.320 0.004 0.000 0.321 5 A C -1.980 175.802 177.584 0.331 0.000 1.125 5 A CA -0.683 51.536 52.037 0.304 0.000 0.799 5 A CB 1.638 20.797 19.000 0.266 0.000 1.293 5 A HN 0.697 nan 8.150 nan 0.000 0.452 6 L N 1.144 122.536 121.223 0.281 0.000 2.385 6 L HA 0.734 5.076 4.340 0.004 0.000 0.273 6 L C 0.114 177.003 176.870 0.031 0.000 0.990 6 L CA 0.168 55.090 54.840 0.137 0.000 0.821 6 L CB 2.218 44.315 42.059 0.063 0.000 1.279 6 L HN 0.875 nan 8.230 nan 0.000 0.412 7 T N 0.672 115.198 114.554 -0.046 0.000 2.859 7 T HA 0.680 5.032 4.350 0.004 0.000 0.281 7 T C 0.591 175.220 174.700 -0.119 0.000 1.005 7 T CA -0.020 61.984 62.100 -0.161 0.000 1.025 7 T CB 1.450 70.214 68.868 -0.174 0.000 0.977 7 T HN 1.707 nan 8.240 nan 0.000 0.458 8 G N 1.520 110.258 108.800 -0.102 0.000 2.140 8 G HA2 -0.206 3.756 3.960 0.004 0.000 0.211 8 G HA3 -0.206 3.756 3.960 0.004 0.000 0.211 8 G C 0.434 175.333 174.900 -0.000 0.000 1.013 8 G CA 0.114 45.187 45.100 -0.045 0.000 0.705 8 G HN 1.038 nan 8.290 nan 0.000 0.508 9 L N 0.470 121.711 121.223 0.030 0.000 2.187 9 L HA 0.325 4.667 4.340 0.004 0.000 0.213 9 L C 2.653 179.553 176.870 0.050 0.000 1.100 9 L CA 3.234 58.108 54.840 0.057 0.000 0.765 9 L CB -0.378 41.773 42.059 0.154 0.000 0.904 9 L HN 0.822 nan 8.230 nan 0.000 0.437 10 A N -1.006 121.858 122.820 0.072 0.000 2.238 10 A HA 0.393 4.715 4.320 0.004 0.000 0.208 10 A C 1.358 178.980 177.584 0.064 0.000 1.177 10 A CA 0.433 52.504 52.037 0.056 0.000 0.804 10 A CB -1.113 17.930 19.000 0.071 0.000 0.823 10 A HN 0.464 nan 8.150 nan 0.000 0.482 11 G N -2.767 106.081 108.800 0.079 0.000 2.547 11 G HA2 0.310 4.272 3.960 0.004 0.000 0.291 11 G HA3 0.310 4.272 3.960 0.004 0.000 0.291 11 G C 0.530 175.510 174.900 0.134 0.000 1.211 11 G CA -0.073 45.110 45.100 0.138 0.000 0.950 11 G HN 0.297 nan 8.290 nan 0.000 0.504 12 Y N 0.114 120.460 120.300 0.077 0.000 2.114 12 Y HA -0.181 4.371 4.550 0.003 0.000 0.282 12 Y C 2.351 178.294 175.900 0.071 0.000 1.165 12 Y CA 2.009 60.139 58.100 0.050 0.000 1.148 12 Y CB 0.074 38.564 38.460 0.050 0.000 0.972 12 Y HN 0.273 nan 8.280 nan 0.000 0.504 13 I N 0.421 121.011 120.570 0.033 0.000 3.226 13 I HA 0.064 4.236 4.170 0.004 0.000 0.277 13 I C 2.313 178.428 176.117 -0.003 0.000 1.243 13 I CA 0.977 62.243 61.300 -0.056 0.000 1.459 13 I CB -0.729 37.423 38.000 0.253 0.000 1.093 13 I HN 0.309 nan 8.210 nan 0.000 0.453 14 A N 1.628 124.452 122.820 0.008 0.000 1.927 14 A HA -0.158 4.164 4.320 0.004 0.000 0.220 14 A C -0.052 177.474 177.584 -0.097 0.000 1.185 14 A CA 2.106 54.138 52.037 -0.010 0.000 0.639 14 A CB -2.133 16.848 19.000 -0.032 0.000 0.820 14 A HN 0.345 nan 8.150 nan 0.000 0.451 15 P HA -0.095 nan 4.420 nan 0.000 0.220 15 P C 1.553 178.657 177.300 -0.327 0.000 1.148 15 P CA 1.022 63.944 63.100 -0.296 0.000 0.803 15 P CB -0.079 31.507 31.700 -0.190 0.000 0.782 16 R N -1.392 118.931 120.500 -0.295 0.000 2.115 16 R HA -0.101 4.242 4.340 0.004 0.000 0.230 16 R C 2.238 178.292 176.300 -0.411 0.000 1.111 16 R CA 1.004 56.874 56.100 -0.383 0.000 0.976 16 R CB -0.371 29.547 30.300 -0.637 0.000 0.870 16 R HN 0.394 nan 8.270 nan 0.000 0.445 17 H N -0.046 118.854 119.070 -0.284 0.000 2.436 17 H HA -0.036 4.522 4.556 0.004 0.000 0.294 17 H C 2.145 177.218 175.328 -0.424 0.000 1.048 17 H CA 1.029 56.902 56.048 -0.291 0.000 1.353 17 H CB 0.202 29.917 29.762 -0.078 0.000 1.414 17 H HN 0.182 nan 8.280 nan 0.000 0.536 18 L N 0.782 121.812 121.223 -0.321 0.000 2.056 18 L HA -0.163 4.179 4.340 0.004 0.000 0.207 18 L C 2.728 179.368 176.870 -0.383 0.000 1.078 18 L CA 1.148 55.725 54.840 -0.438 0.000 0.749 18 L CB -0.311 41.117 42.059 -1.051 0.000 0.901 18 L HN 0.151 nan 8.230 nan 0.000 0.433 19 K N 0.616 120.772 120.400 -0.407 0.000 2.057 19 K HA -0.202 4.120 4.320 0.004 0.000 0.207 19 K C 2.103 178.589 176.600 -0.189 0.000 1.049 19 K CA 1.456 57.679 56.287 -0.107 0.000 0.931 19 K CB -0.047 32.425 32.500 -0.048 0.000 0.714 19 K HN 0.262 nan 8.250 nan 0.000 0.440 20 A N 1.488 124.062 122.820 -0.408 0.000 1.873 20 A HA -0.113 4.210 4.320 0.004 0.000 0.215 20 A C 2.117 179.358 177.584 -0.571 0.000 1.186 20 A CA 1.385 53.062 52.037 -0.599 0.000 0.616 20 A CB -0.529 17.735 19.000 -1.227 0.000 0.823 20 A HN 0.341 nan 8.150 nan 0.000 0.442 21 I N -0.395 119.800 120.570 -0.625 0.000 2.163 21 I HA -0.304 3.868 4.170 0.004 0.000 0.243 21 I C 2.506 178.632 176.117 0.015 0.000 1.085 21 I CA 1.967 63.013 61.300 -0.423 0.000 1.347 21 I CB -0.263 37.437 38.000 -0.500 0.000 1.044 21 I HN 0.395 nan 8.210 nan 0.000 0.408 22 K N 1.653 122.154 120.400 0.168 0.000 1.987 22 K HA -0.250 4.072 4.320 0.004 0.000 0.216 22 K C 1.905 178.548 176.600 0.072 0.000 1.051 22 K CA 2.019 58.416 56.287 0.183 0.000 0.942 22 K CB -0.253 32.313 32.500 0.110 0.000 0.722 22 K HN 0.295 nan 8.250 nan 0.000 0.444 23 E N -0.142 120.059 120.200 0.001 0.000 2.265 23 E HA -0.112 4.240 4.350 0.004 0.000 0.196 23 E C 1.583 178.186 176.600 0.005 0.000 0.996 23 E CA 1.250 57.644 56.400 -0.010 0.000 0.832 23 E CB 0.036 29.712 29.700 -0.039 0.000 0.756 23 E HN 0.435 nan 8.360 nan 0.000 0.491 24 V N -2.756 117.164 119.914 0.011 0.000 3.633 24 V HA 0.363 4.485 4.120 0.004 0.000 0.283 24 V C 1.143 177.298 176.094 0.101 0.000 1.305 24 V CA 0.447 62.782 62.300 0.058 0.000 1.153 24 V CB -0.321 31.559 31.823 0.095 0.000 0.950 24 V HN 0.235 nan 8.190 nan 0.000 0.432 25 G N -0.354 108.513 108.800 0.110 0.000 2.176 25 G HA2 -0.120 3.842 3.960 0.004 0.000 0.252 25 G HA3 -0.120 3.842 3.960 0.004 0.000 0.252 25 G C 0.490 175.505 174.900 0.191 0.000 1.024 25 G CA 0.170 45.350 45.100 0.133 0.000 0.755 25 G HN 1.363 nan 8.290 nan 0.000 0.507 26 G N -1.805 107.150 108.800 0.258 0.000 2.547 26 G HA2 0.706 4.668 3.960 0.004 0.000 0.291 26 G HA3 0.706 4.668 3.960 0.004 0.000 0.291 26 G C -0.257 174.826 174.900 0.306 0.000 1.211 26 G CA 0.044 45.357 45.100 0.356 0.000 0.950 26 G HN 1.284 nan 8.290 nan 0.000 0.504 27 V N 0.380 120.441 119.914 0.245 0.000 2.604 27 V HA 0.575 4.697 4.120 0.004 0.000 0.305 27 V C -0.846 175.155 176.094 -0.156 0.000 1.043 27 V CA -1.012 61.330 62.300 0.070 0.000 0.888 27 V CB 1.700 33.610 31.823 0.146 0.000 0.995 27 V HN 0.677 nan 8.190 nan 0.000 0.429 28 L N 6.902 127.643 121.223 -0.805 0.000 2.283 28 L HA 0.391 4.734 4.340 0.004 0.000 0.287 28 L C 0.657 177.447 176.870 -0.133 0.000 1.073 28 L CA 0.719 55.237 54.840 -0.537 0.000 0.822 28 L CB 1.320 42.795 42.059 -0.973 0.000 1.186 28 L HN 0.583 nan 8.230 nan 0.000 0.436 29 V N 4.638 124.580 119.914 0.047 0.000 2.535 29 V HA 0.377 4.499 4.120 0.004 0.000 0.246 29 V C 0.895 177.125 176.094 0.227 0.000 1.045 29 V CA 1.038 63.422 62.300 0.140 0.000 1.058 29 V CB -0.571 31.337 31.823 0.141 0.000 0.689 29 V HN 0.901 nan 8.190 nan 0.000 0.461 30 A N -1.217 121.764 122.820 0.269 0.000 2.594 30 A HA 0.738 5.060 4.320 0.004 0.000 0.296 30 A C -0.760 177.099 177.584 0.459 0.000 1.061 30 A CA -0.324 51.956 52.037 0.405 0.000 0.689 30 A CB 1.622 20.947 19.000 0.542 0.000 1.280 30 A HN 0.092 nan 8.150 nan 0.000 0.406 31 S N -0.271 115.697 115.700 0.447 0.000 2.632 31 S HA 0.818 5.291 4.470 0.004 0.000 0.289 31 S C -1.362 173.188 174.600 -0.083 0.000 1.115 31 S CA -0.542 57.812 58.200 0.257 0.000 0.889 31 S CB 1.723 65.086 63.200 0.272 0.000 1.116 31 S HN 1.432 nan 8.310 nan 0.000 0.486 32 L N 2.010 122.929 121.223 -0.507 0.000 2.385 32 L HA 0.802 5.144 4.340 0.004 0.000 0.273 32 L C -1.731 174.903 176.870 -0.392 0.000 0.990 32 L CA 0.027 54.394 54.840 -0.789 0.000 0.821 32 L CB 1.656 42.845 42.059 -1.450 0.000 1.279 32 L HN 0.677 nan 8.230 nan 0.000 0.412 33 D N 4.746 124.964 120.400 -0.302 0.000 2.871 33 D HA 0.324 4.966 4.640 0.004 0.000 0.209 33 D C -2.528 173.774 176.300 0.003 0.000 1.292 33 D CA -1.044 52.927 54.000 -0.047 0.000 0.869 33 D CB 3.159 44.052 40.800 0.156 0.000 1.663 33 D HN 0.231 nan 8.370 nan 0.000 0.557 34 P HA 0.051 nan 4.420 nan 0.000 0.222 34 P C -0.099 177.255 177.300 0.090 0.000 1.147 34 P CA 0.634 63.749 63.100 0.025 0.000 0.790 34 P CB 0.293 31.998 31.700 0.008 0.000 0.780 35 A N -0.353 122.535 122.820 0.113 0.000 2.304 35 A HA 0.430 4.752 4.320 0.004 0.000 0.301 35 A C 1.022 178.709 177.584 0.171 0.000 1.132 35 A CA 0.024 52.132 52.037 0.120 0.000 0.819 35 A CB 0.174 19.229 19.000 0.092 0.000 1.094 35 A HN 0.148 nan 8.150 nan 0.000 0.492 36 T N -1.565 113.048 114.554 0.099 0.000 3.129 36 T HA 0.074 4.426 4.350 0.004 0.000 0.267 36 T C 0.283 174.930 174.700 -0.088 0.000 1.018 36 T CA 0.199 62.305 62.100 0.009 0.000 0.903 36 T CB -1.169 67.706 68.868 0.012 0.000 1.067 36 T HN 0.777 nan 8.240 nan 0.000 0.549 37 N N 1.552 120.235 118.700 -0.028 0.000 3.193 37 N HA 0.230 4.972 4.740 0.004 0.000 0.312 37 N C 0.784 176.261 175.510 -0.055 0.000 1.261 37 N CA -0.350 52.677 53.050 -0.039 0.000 1.208 37 N CB 0.508 38.993 38.487 -0.003 0.000 1.471 37 N HN 0.360 nan 8.380 nan 0.000 0.548 38 V N -3.347 116.490 119.914 -0.128 0.000 3.253 38 V HA 0.485 4.608 4.120 0.004 0.000 0.320 38 V C 1.632 177.654 176.094 -0.120 0.000 1.442 38 V CA 0.043 62.262 62.300 -0.136 0.000 1.097 38 V CB 0.080 31.744 31.823 -0.265 0.000 1.008 38 V HN 0.365 nan 8.190 nan 0.000 0.463 39 G N 0.821 109.562 108.800 -0.098 0.000 2.499 39 G HA2 -0.203 3.759 3.960 0.004 0.000 0.221 39 G HA3 -0.203 3.759 3.960 0.004 0.000 0.221 39 G C 1.290 176.182 174.900 -0.014 0.000 1.109 39 G CA 1.218 46.277 45.100 -0.068 0.000 0.749 39 G HN 0.518 nan 8.290 nan 0.000 0.568 40 L N 0.230 121.463 121.223 0.017 0.000 2.189 40 L HA -0.097 4.245 4.340 0.004 0.000 0.214 40 L C 2.822 179.799 176.870 0.178 0.000 1.097 40 L CA 0.848 55.742 54.840 0.089 0.000 0.764 40 L CB -0.162 41.963 42.059 0.110 0.000 0.900 40 L HN 0.230 nan 8.230 nan 0.000 0.436 41 V N -0.182 119.808 119.914 0.126 0.000 2.594 41 V HA -0.280 3.843 4.120 0.004 0.000 0.253 41 V C 1.782 178.001 176.094 0.209 0.000 1.069 41 V CA 2.104 64.524 62.300 0.199 0.000 1.082 41 V CB -0.313 31.580 31.823 0.117 0.000 0.680 41 V HN 0.480 nan 8.190 nan 0.000 0.469 42 D N 0.196 120.655 120.400 0.098 0.000 2.264 42 D HA -0.092 4.550 4.640 0.004 0.000 0.208 42 D C 2.297 178.598 176.300 0.002 0.000 0.966 42 D CA 1.513 55.544 54.000 0.052 0.000 0.864 42 D CB -0.125 40.678 40.800 0.006 0.000 0.933 42 D HN 0.706 nan 8.370 nan 0.000 0.499 43 S N -1.250 114.436 115.700 -0.023 0.000 2.561 43 S HA 0.013 4.485 4.470 0.004 0.000 0.225 43 S C 1.478 175.815 174.600 -0.438 0.000 0.977 43 S CA 0.199 58.264 58.200 -0.225 0.000 0.926 43 S CB -0.233 62.790 63.200 -0.296 0.000 0.769 43 S HN 0.142 nan 8.310 nan 0.000 0.533 44 F N -0.238 119.618 119.950 -0.157 0.000 2.537 44 F HA 0.486 5.015 4.527 0.004 0.000 0.275 44 F C 0.073 175.471 175.800 -0.670 0.000 0.947 44 F CA -0.465 57.307 58.000 -0.380 0.000 1.238 44 F CB 0.488 39.358 39.000 -0.217 0.000 1.071 44 F HN 0.097 nan 8.300 nan 0.000 0.749 45 F N 1.423 121.500 119.950 0.211 0.000 2.769 45 F HA 0.363 4.892 4.527 0.003 0.000 0.358 45 F C -2.019 173.839 175.800 0.097 0.000 1.285 45 F CA -2.156 55.925 58.000 0.136 0.000 1.199 45 F CB 0.556 39.639 39.000 0.139 0.000 1.558 45 F HN -0.217 nan 8.300 nan 0.000 0.583 46 P HA -0.063 nan 4.420 nan 0.000 0.242 46 P C 0.437 177.802 177.300 0.108 0.000 1.197 46 P CA 1.112 64.272 63.100 0.100 0.000 0.765 46 P CB 0.387 32.109 31.700 0.038 0.000 0.936 47 E N -0.748 119.543 120.200 0.152 0.000 2.526 47 E HA 0.260 4.613 4.350 0.004 0.000 0.208 47 E C 0.492 177.178 176.600 0.143 0.000 0.997 47 E CA -0.420 56.057 56.400 0.128 0.000 0.961 47 E CB 0.447 30.219 29.700 0.121 0.000 1.030 47 E HN 0.137 nan 8.360 nan 0.000 0.483 48 A N 1.886 124.816 122.820 0.184 0.000 2.498 48 A HA 0.036 4.358 4.320 0.004 0.000 0.239 48 A C 0.437 178.107 177.584 0.144 0.000 1.068 48 A CA -0.085 52.058 52.037 0.177 0.000 0.766 48 A CB 0.324 19.445 19.000 0.201 0.000 1.003 48 A HN -0.009 nan 8.150 nan 0.000 0.497 49 E N -0.117 120.161 120.200 0.131 0.000 2.392 49 E HA 0.405 4.757 4.350 0.004 0.000 0.259 49 E C -1.116 175.542 176.600 0.097 0.000 1.108 49 E CA 0.289 56.699 56.400 0.016 0.000 0.916 49 E CB 0.812 30.444 29.700 -0.113 0.000 0.989 49 E HN 0.486 nan 8.360 nan 0.000 0.432 50 F N 1.278 121.031 119.950 -0.328 0.000 2.581 50 F HA 0.461 4.990 4.527 0.004 0.000 0.311 50 F C -1.790 173.665 175.800 -0.576 0.000 1.113 50 F CA -0.887 56.979 58.000 -0.222 0.000 0.935 50 F CB 1.002 39.923 39.000 -0.133 0.000 1.232 50 F HN 0.261 nan 8.300 nan 0.000 0.445 51 F N 2.540 121.854 119.950 -1.060 0.000 2.565 51 F HA 0.367 4.896 4.527 0.004 0.000 0.313 51 F C 0.929 176.152 175.800 -0.963 0.000 1.091 51 F CA -0.433 57.147 58.000 -0.701 0.000 0.915 51 F CB 2.530 41.375 39.000 -0.259 0.000 1.208 51 F HN 0.534 nan 8.300 nan 0.000 0.453 52 T N -3.207 111.163 114.554 -0.306 0.000 3.037 52 T HA 0.171 4.523 4.350 0.004 0.000 0.251 52 T C 0.158 174.818 174.700 -0.067 0.000 1.079 52 T CA 0.181 62.189 62.100 -0.153 0.000 1.067 52 T CB 0.023 68.900 68.868 0.015 0.000 0.948 52 T HN 0.303 nan 8.240 nan 0.000 0.496 53 E N 2.273 122.476 120.200 0.006 0.000 2.113 53 E HA 0.308 4.660 4.350 0.004 0.000 0.273 53 E C -2.184 174.426 176.600 0.018 0.000 0.924 53 E CA -2.888 53.526 56.400 0.023 0.000 0.764 53 E CB 1.790 31.528 29.700 0.063 0.000 1.104 53 E HN 0.089 nan 8.360 nan 0.000 0.406 54 P HA -0.189 nan 4.420 nan 0.000 0.216 54 P C 0.729 178.052 177.300 0.040 0.000 1.150 54 P CA 1.340 64.434 63.100 -0.009 0.000 0.843 54 P CB 0.483 32.162 31.700 -0.035 0.000 0.787 55 E N -0.462 119.749 120.200 0.017 0.000 2.106 55 E HA -0.117 4.235 4.350 0.004 0.000 0.192 55 E C 2.117 178.714 176.600 -0.005 0.000 0.984 55 E CA 1.464 57.866 56.400 0.004 0.000 0.806 55 E CB -0.968 28.735 29.700 0.005 0.000 0.750 55 E HN 0.178 nan 8.360 nan 0.000 0.458 56 A N 0.343 123.178 122.820 0.025 0.000 1.929 56 A HA -0.104 4.218 4.320 0.004 0.000 0.216 56 A C 2.005 179.433 177.584 -0.260 0.000 1.176 56 A CA 0.864 52.914 52.037 0.021 0.000 0.628 56 A CB -0.662 18.470 19.000 0.219 0.000 0.816 56 A HN 0.324 nan 8.150 nan 0.000 0.444 57 F N 0.949 120.539 119.950 -0.601 0.000 2.134 57 F HA -0.140 4.389 4.527 0.003 0.000 0.299 57 F C 2.115 177.628 175.800 -0.477 0.000 1.097 57 F CA 2.069 59.477 58.000 -0.987 0.000 1.264 57 F CB -0.281 38.423 39.000 -0.494 0.000 1.001 57 F HN 0.430 nan 8.300 nan 0.000 0.479 58 E N 0.090 120.173 120.200 -0.195 0.000 2.051 58 E HA -0.198 4.155 4.350 0.004 0.000 0.192 58 E C 2.313 178.768 176.600 -0.241 0.000 0.991 58 E CA 1.147 57.406 56.400 -0.234 0.000 0.799 58 E CB -0.384 29.259 29.700 -0.095 0.000 0.748 58 E HN 0.428 nan 8.360 nan 0.000 0.449 59 A N 0.202 122.924 122.820 -0.162 0.000 1.940 59 A HA -0.219 4.104 4.320 0.004 0.000 0.219 59 A C 2.064 179.569 177.584 -0.132 0.000 1.176 59 A CA 1.598 53.566 52.037 -0.114 0.000 0.631 59 A CB -0.935 18.038 19.000 -0.045 0.000 0.814 59 A HN 0.605 nan 8.150 nan 0.000 0.446 60 Y N 0.481 120.599 120.300 -0.303 0.000 2.145 60 Y HA -0.134 4.418 4.550 0.004 0.000 0.286 60 Y C 1.914 177.644 175.900 -0.283 0.000 1.145 60 Y CA 1.840 59.778 58.100 -0.270 0.000 1.148 60 Y CB -0.313 37.913 38.460 -0.391 0.000 0.981 60 Y HN 0.205 nan 8.280 nan 0.000 0.507 61 L N 0.096 121.001 121.223 -0.531 0.000 2.141 61 L HA -0.171 4.172 4.340 0.004 0.000 0.209 61 L C 2.510 179.142 176.870 -0.396 0.000 1.094 61 L CA 1.751 56.266 54.840 -0.543 0.000 0.763 61 L CB -0.530 41.191 42.059 -0.563 0.000 0.908 61 L HN 0.326 nan 8.230 nan 0.000 0.437 62 E N 0.309 120.323 120.200 -0.310 0.000 2.072 62 E HA -0.221 4.131 4.350 0.004 0.000 0.191 62 E C 1.606 178.080 176.600 -0.210 0.000 0.985 62 E CA 1.232 57.499 56.400 -0.220 0.000 0.801 62 E CB 0.191 29.791 29.700 -0.167 0.000 0.750 62 E HN 0.395 nan 8.360 nan 0.000 0.452 63 D N 0.820 121.085 120.400 -0.226 0.000 2.104 63 D HA -0.194 4.448 4.640 0.004 0.000 0.194 63 D C 2.132 178.287 176.300 -0.241 0.000 0.994 63 D CA 0.909 54.789 54.000 -0.199 0.000 0.830 63 D CB -0.314 40.390 40.800 -0.159 0.000 0.959 63 D HN 0.272 nan 8.370 nan 0.000 0.452 64 L N 0.396 121.395 121.223 -0.373 0.000 2.042 64 L HA -0.172 4.170 4.340 0.004 0.000 0.210 64 L C 2.702 179.444 176.870 -0.213 0.000 1.076 64 L CA 1.100 55.747 54.840 -0.322 0.000 0.749 64 L CB -0.401 41.403 42.059 -0.425 0.000 0.893 64 L HN 0.025 nan 8.230 nan 0.000 0.432 65 R N 0.353 120.725 120.500 -0.212 0.000 2.083 65 R HA -0.199 4.143 4.340 0.004 0.000 0.237 65 R C 1.693 177.917 176.300 -0.126 0.000 1.137 65 R CA 2.090 58.094 56.100 -0.160 0.000 0.951 65 R CB -0.192 30.012 30.300 -0.158 0.000 0.851 65 R HN 0.303 nan 8.270 nan 0.000 0.434 66 D N -0.015 120.310 120.400 -0.125 0.000 2.310 66 D HA -0.118 4.524 4.640 0.004 0.000 0.212 66 D C 1.192 177.443 176.300 -0.081 0.000 0.965 66 D CA 0.963 54.906 54.000 -0.094 0.000 0.879 66 D CB 0.040 40.787 40.800 -0.089 0.000 0.921 66 D HN 0.473 nan 8.370 nan 0.000 0.510 67 R N -0.860 119.586 120.500 -0.090 0.000 2.586 67 R HA 0.346 4.688 4.340 0.004 0.000 0.336 67 R C 0.940 177.200 176.300 -0.066 0.000 1.060 67 R CA 0.348 56.406 56.100 -0.070 0.000 1.079 67 R CB -0.121 30.140 30.300 -0.064 0.000 1.317 67 R HN -0.081 nan 8.270 nan 0.000 0.568 68 G N 1.318 110.073 108.800 -0.074 0.000 2.160 68 G HA2 -0.288 3.674 3.960 0.004 0.000 0.251 68 G HA3 -0.288 3.674 3.960 0.004 0.000 0.251 68 G C -0.027 174.834 174.900 -0.066 0.000 1.008 68 G CA 0.485 45.546 45.100 -0.065 0.000 0.724 68 G HN 0.593 nan 8.290 nan 0.000 0.514 69 E N -0.188 119.961 120.200 -0.085 0.000 2.887 69 E HA 0.376 4.728 4.350 0.004 0.000 0.206 69 E C 1.332 177.867 176.600 -0.109 0.000 0.983 69 E CA -0.201 56.152 56.400 -0.079 0.000 1.141 69 E CB 0.706 30.364 29.700 -0.070 0.000 1.061 69 E HN 0.512 nan 8.360 nan 0.000 0.468 70 G N 1.524 110.251 108.800 -0.123 0.000 2.630 70 G HA2 0.172 4.134 3.960 0.004 0.000 0.236 70 G HA3 0.172 4.134 3.960 0.004 0.000 0.236 70 G C 0.679 175.501 174.900 -0.130 0.000 1.248 70 G CA -0.411 44.599 45.100 -0.150 0.000 0.844 70 G HN 0.114 nan 8.290 nan 0.000 0.588 71 V N -0.290 119.537 119.914 -0.144 0.000 2.924 71 V HA 0.207 4.329 4.120 0.004 0.000 0.305 71 V C 0.619 176.627 176.094 -0.144 0.000 1.073 71 V CA -0.162 62.067 62.300 -0.119 0.000 1.098 71 V CB 1.326 33.095 31.823 -0.090 0.000 1.000 71 V HN 0.638 nan 8.190 nan 0.000 0.484 72 D N 0.870 121.181 120.400 -0.149 0.000 2.213 72 D HA 0.091 4.733 4.640 0.004 0.000 0.205 72 D C -0.242 175.881 176.300 -0.295 0.000 0.961 72 D CA 1.750 55.645 54.000 -0.175 0.000 0.853 72 D CB 0.172 40.910 40.800 -0.103 0.000 0.967 72 D HN 0.713 nan 8.370 nan 0.000 0.496 73 Y N -0.395 119.732 120.300 -0.288 0.000 2.470 73 Y HA 0.323 4.875 4.550 0.003 0.000 0.341 73 Y C -0.928 174.955 175.900 -0.030 0.000 1.021 73 Y CA -1.070 56.911 58.100 -0.197 0.000 1.025 73 Y CB 2.056 40.292 38.460 -0.373 0.000 1.266 73 Y HN -0.267 nan 8.280 nan 0.000 0.448 74 L N 3.273 124.581 121.223 0.140 0.000 2.255 74 L HA 0.550 4.893 4.340 0.004 0.000 0.289 74 L C -0.431 176.592 176.870 0.255 0.000 1.046 74 L CA 0.121 55.075 54.840 0.190 0.000 0.816 74 L CB 0.690 42.807 42.059 0.095 0.000 1.197 74 L HN 0.532 nan 8.230 nan 0.000 0.427 75 S N 5.994 121.882 115.700 0.313 0.000 2.537 75 S HA 0.598 5.070 4.470 0.004 0.000 0.275 75 S C -0.147 174.476 174.600 0.039 0.000 1.272 75 S CA -0.243 58.081 58.200 0.207 0.000 1.050 75 S CB 0.617 63.983 63.200 0.276 0.000 0.961 75 S HN 0.498 nan 8.310 nan 0.000 0.496 76 I N 2.331 122.859 120.570 -0.071 0.000 2.439 76 I HA 0.406 4.578 4.170 0.004 0.000 0.283 76 I C 0.201 176.162 176.117 -0.259 0.000 1.023 76 I CA -0.378 60.829 61.300 -0.156 0.000 1.100 76 I CB 1.540 39.431 38.000 -0.182 0.000 1.238 76 I HN 0.748 nan 8.210 nan 0.000 0.445 77 A N 4.257 126.948 122.820 -0.214 0.000 2.631 77 A HA 0.394 4.716 4.320 0.004 0.000 0.294 77 A C 0.591 178.171 177.584 -0.008 0.000 1.156 77 A CA -0.303 51.649 52.037 -0.142 0.000 0.963 77 A CB -0.036 18.800 19.000 -0.272 0.000 1.202 77 A HN 0.630 nan 8.150 nan 0.000 0.523 78 S N -0.112 115.583 115.700 -0.009 0.000 2.655 78 S HA 0.589 5.061 4.470 0.004 0.000 0.265 78 S C -2.791 171.722 174.600 -0.145 0.000 1.240 78 S CA -1.232 56.928 58.200 -0.066 0.000 0.986 78 S CB 0.121 63.262 63.200 -0.099 0.000 0.985 78 S HN 0.119 nan 8.310 nan 0.000 0.562 79 P HA 0.190 nan 4.420 nan 0.000 0.268 79 P C 0.359 177.225 177.300 -0.724 0.000 1.208 79 P CA -0.223 62.123 63.100 -1.258 0.000 0.777 79 P CB 0.303 31.210 31.700 -1.321 0.000 0.875 80 N N 1.569 119.860 118.700 -0.681 0.000 2.149 80 N HA -0.192 4.550 4.740 0.004 0.000 0.188 80 N C 1.566 176.807 175.510 -0.448 0.000 1.019 80 N CA 1.435 54.036 53.050 -0.749 0.000 0.857 80 N CB -0.976 37.378 38.487 -0.221 0.000 0.997 80 N HN 0.642 nan 8.380 nan 0.000 0.426 81 H N -0.078 118.821 119.070 -0.285 0.000 2.521 81 H HA 0.053 4.611 4.556 0.004 0.000 0.286 81 H C 1.719 177.020 175.328 -0.045 0.000 1.034 81 H CA 0.558 56.548 56.048 -0.097 0.000 1.278 81 H CB -0.686 29.062 29.762 -0.022 0.000 1.386 81 H HN 0.210 nan 8.280 nan 0.000 0.567 82 L N 0.234 121.102 121.223 -0.592 0.000 2.558 82 L HA 0.045 4.387 4.340 0.004 0.000 0.225 82 L C 2.253 179.098 176.870 -0.041 0.000 1.128 82 L CA 0.110 54.719 54.840 -0.384 0.000 0.868 82 L CB -0.304 41.493 42.059 -0.436 0.000 1.006 82 L HN 0.317 nan 8.230 nan 0.000 0.454 83 H N -1.584 117.432 119.070 -0.089 0.000 2.293 83 H HA -0.256 4.302 4.556 0.004 0.000 0.300 83 H C 2.033 177.378 175.328 0.029 0.000 1.082 83 H CA 1.813 57.847 56.048 -0.023 0.000 1.308 83 H CB -0.022 29.748 29.762 0.013 0.000 1.375 83 H HN 0.262 nan 8.280 nan 0.000 0.495 84 Y N 2.487 122.841 120.300 0.090 0.000 2.070 84 Y HA -0.148 4.404 4.550 0.003 0.000 0.280 84 Y C -0.674 175.235 175.900 0.015 0.000 1.148 84 Y CA 1.314 59.445 58.100 0.051 0.000 1.125 84 Y CB -1.180 37.318 38.460 0.064 0.000 0.975 84 Y HN 0.117 nan 8.280 nan 0.000 0.492 85 P HA -0.143 nan 4.420 nan 0.000 0.221 85 P C 0.901 178.087 177.300 -0.190 0.000 1.150 85 P CA 1.762 64.703 63.100 -0.265 0.000 0.800 85 P CB -0.098 31.539 31.700 -0.105 0.000 0.787 86 Q N -0.442 119.293 119.800 -0.108 0.000 2.172 86 Q HA -0.012 4.330 4.340 0.004 0.000 0.200 86 Q C 2.364 178.318 176.000 -0.076 0.000 0.964 86 Q CA 0.922 56.684 55.803 -0.069 0.000 0.855 86 Q CB -0.414 28.301 28.738 -0.038 0.000 0.918 86 Q HN 0.296 nan 8.270 nan 0.000 0.444 87 I N 0.421 120.936 120.570 -0.092 0.000 2.315 87 I HA -0.244 3.928 4.170 0.004 0.000 0.248 87 I C 2.320 178.339 176.117 -0.165 0.000 1.117 87 I CA 0.812 62.051 61.300 -0.102 0.000 1.404 87 I CB -0.134 37.828 38.000 -0.063 0.000 1.071 87 I HN 0.113 nan 8.210 nan 0.000 0.419 88 R N 0.142 120.481 120.500 -0.268 0.000 2.096 88 R HA -0.149 4.193 4.340 0.004 0.000 0.235 88 R C 2.198 178.394 176.300 -0.174 0.000 1.127 88 R CA 1.380 57.319 56.100 -0.268 0.000 0.968 88 R CB -0.585 29.484 30.300 -0.386 0.000 0.861 88 R HN 0.429 nan 8.270 nan 0.000 0.440 89 M N 0.180 119.694 119.600 -0.144 0.000 2.099 89 M HA -0.120 4.362 4.480 0.004 0.000 0.262 89 M C 2.225 178.460 176.300 -0.107 0.000 1.067 89 M CA 1.777 57.014 55.300 -0.105 0.000 1.124 89 M CB -0.182 32.383 32.600 -0.059 0.000 1.353 89 M HN 0.153 nan 8.290 nan 0.000 0.410 90 A N 0.946 123.709 122.820 -0.095 0.000 1.873 90 A HA -0.218 4.104 4.320 0.004 0.000 0.218 90 A C 1.985 179.489 177.584 -0.134 0.000 1.193 90 A CA 1.947 53.920 52.037 -0.107 0.000 0.629 90 A CB -1.228 17.718 19.000 -0.090 0.000 0.826 90 A HN 0.605 nan 8.150 nan 0.000 0.447 91 L N -0.482 120.661 121.223 -0.133 0.000 2.017 91 L HA -0.217 4.125 4.340 0.004 0.000 0.208 91 L C 2.827 179.622 176.870 -0.124 0.000 1.073 91 L CA 1.860 56.620 54.840 -0.133 0.000 0.745 91 L CB -0.672 41.311 42.059 -0.126 0.000 0.894 91 L HN 0.619 nan 8.230 nan 0.000 0.432 92 R N 0.985 121.413 120.500 -0.119 0.000 2.193 92 R HA -0.133 4.209 4.340 0.004 0.000 0.229 92 R C 1.803 178.033 176.300 -0.117 0.000 1.110 92 R CA 1.292 57.326 56.100 -0.110 0.000 0.988 92 R CB -0.500 29.739 30.300 -0.101 0.000 0.871 92 R HN 0.355 nan 8.270 nan 0.000 0.458 93 L N 0.752 121.895 121.223 -0.133 0.000 2.599 93 L HA 0.243 4.585 4.340 0.004 0.000 0.230 93 L C 0.808 177.587 176.870 -0.151 0.000 1.141 93 L CA 0.515 55.264 54.840 -0.152 0.000 0.877 93 L CB 0.140 42.090 42.059 -0.183 0.000 1.009 93 L HN 0.652 nan 8.230 nan 0.000 0.447 94 G N 0.499 109.215 108.800 -0.140 0.000 2.198 94 G HA2 -0.173 3.789 3.960 0.004 0.000 0.257 94 G HA3 -0.173 3.789 3.960 0.004 0.000 0.257 94 G C 0.077 174.878 174.900 -0.165 0.000 1.042 94 G CA 0.178 45.194 45.100 -0.140 0.000 0.791 94 G HN 0.525 nan 8.290 nan 0.000 0.502 95 A N -0.724 121.984 122.820 -0.186 0.000 2.423 95 A HA 0.843 5.165 4.320 0.004 0.000 0.304 95 A C 0.091 177.502 177.584 -0.288 0.000 1.104 95 A CA -0.682 51.212 52.037 -0.240 0.000 0.757 95 A CB 1.061 19.937 19.000 -0.207 0.000 1.313 95 A HN 0.234 nan 8.150 nan 0.000 0.423 96 N N -0.157 118.259 118.700 -0.473 0.000 2.408 96 N HA 0.642 5.384 4.740 0.004 0.000 0.260 96 N C -0.242 175.048 175.510 -0.366 0.000 1.242 96 N CA 0.354 53.089 53.050 -0.526 0.000 0.959 96 N CB 1.264 39.173 38.487 -0.963 0.000 1.201 96 N HN 0.900 nan 8.380 nan 0.000 0.511 97 A N 0.307 123.037 122.820 -0.150 0.000 2.386 97 A HA 0.647 4.969 4.320 0.004 0.000 0.311 97 A C -1.425 176.289 177.584 0.217 0.000 1.068 97 A CA -0.466 51.591 52.037 0.033 0.000 0.743 97 A CB 0.891 19.874 19.000 -0.028 0.000 1.258 97 A HN 0.463 nan 8.150 nan 0.000 0.429 98 L N 2.057 123.426 121.223 0.242 0.000 2.427 98 L HA 0.627 4.970 4.340 0.004 0.000 0.264 98 L C -0.279 176.628 176.870 0.061 0.000 0.989 98 L CA 0.031 54.975 54.840 0.173 0.000 0.865 98 L CB 1.247 43.342 42.059 0.060 0.000 1.209 98 L HN 0.610 nan 8.230 nan 0.000 0.430 99 S N 3.229 118.937 115.700 0.013 0.000 2.525 99 S HA 0.537 5.009 4.470 0.004 0.000 0.290 99 S C -0.044 174.502 174.600 -0.090 0.000 1.152 99 S CA -0.591 57.533 58.200 -0.126 0.000 1.072 99 S CB 0.831 63.922 63.200 -0.183 0.000 1.027 99 S HN 0.642 nan 8.310 nan 0.000 0.500 100 E N 2.080 122.189 120.200 -0.152 0.000 2.461 100 E HA 0.022 4.374 4.350 0.004 0.000 0.263 100 E C -0.023 176.619 176.600 0.070 0.000 1.143 100 E CA 0.152 56.576 56.400 0.040 0.000 0.994 100 E CB 0.292 30.083 29.700 0.153 0.000 0.973 100 E HN 0.624 nan 8.360 nan 0.000 0.457 101 K N 1.582 122.061 120.400 0.132 0.000 2.219 101 K HA 0.246 4.568 4.320 0.004 0.000 0.258 101 K C -2.413 174.317 176.600 0.217 0.000 1.008 101 K CA -1.553 54.788 56.287 0.091 0.000 0.928 101 K CB -0.775 31.658 32.500 -0.111 0.000 0.983 101 K HN 0.105 nan 8.250 nan 0.000 0.484 102 P HA -0.052 nan 4.420 nan 0.000 0.271 102 P C 0.468 177.871 177.300 0.172 0.000 1.216 102 P CA -0.502 62.624 63.100 0.044 0.000 0.776 102 P CB 0.705 32.382 31.700 -0.039 0.000 0.881 103 L N 4.200 125.483 121.223 0.100 0.000 1.990 103 L HA -0.152 4.190 4.340 0.004 0.000 0.213 103 L C 0.940 177.926 176.870 0.194 0.000 1.072 103 L CA 2.183 57.101 54.840 0.130 0.000 0.755 103 L CB -0.597 41.500 42.059 0.064 0.000 0.889 103 L HN 0.446 nan 8.230 nan 0.000 0.432 104 V N -5.938 114.043 119.914 0.112 0.000 3.165 104 V HA 0.285 4.407 4.120 0.004 0.000 0.309 104 V C 0.774 176.842 176.094 -0.043 0.000 1.267 104 V CA -0.787 61.569 62.300 0.094 0.000 1.067 104 V CB 1.504 33.402 31.823 0.126 0.000 1.082 104 V HN 0.071 nan 8.190 nan 0.000 0.451 105 L N -1.272 119.888 121.223 -0.106 0.000 2.249 105 L HA 0.330 4.672 4.340 0.004 0.000 0.207 105 L C 0.145 176.637 176.870 -0.630 0.000 1.090 105 L CA 1.137 55.734 54.840 -0.404 0.000 0.802 105 L CB 0.150 41.925 42.059 -0.474 0.000 0.947 105 L HN 0.621 nan 8.230 nan 0.000 0.453 106 W N -1.474 119.765 121.300 -0.101 0.000 2.936 106 W HA 0.335 4.997 4.660 0.003 0.000 0.338 106 W C -1.844 174.605 176.519 -0.116 0.000 1.121 106 W CA -1.423 55.853 57.345 -0.116 0.000 1.209 106 W CB 0.632 30.006 29.460 -0.142 0.000 1.420 106 W HN -0.365 nan 8.180 nan 0.000 0.516 107 P HA -0.262 nan 4.420 nan 0.000 0.218 107 P C 1.324 178.649 177.300 0.041 0.000 1.148 107 P CA 1.719 64.860 63.100 0.069 0.000 0.822 107 P CB 0.301 32.037 31.700 0.059 0.000 0.784 108 E N 0.119 120.343 120.200 0.040 0.000 2.153 108 E HA -0.221 4.131 4.350 0.004 0.000 0.194 108 E C 1.650 178.191 176.600 -0.099 0.000 0.988 108 E CA 1.039 57.412 56.400 -0.045 0.000 0.811 108 E CB -0.148 29.488 29.700 -0.107 0.000 0.746 108 E HN 0.316 nan 8.360 nan 0.000 0.466 109 E N 0.284 120.392 120.200 -0.153 0.000 2.072 109 E HA -0.154 4.198 4.350 0.004 0.000 0.190 109 E C 2.163 178.735 176.600 -0.046 0.000 0.982 109 E CA 0.709 56.895 56.400 -0.357 0.000 0.803 109 E CB 0.032 29.395 29.700 -0.561 0.000 0.755 109 E HN 0.310 nan 8.360 nan 0.000 0.453 110 I N 1.382 121.953 120.570 0.002 0.000 2.163 110 I HA -0.274 3.898 4.170 0.004 0.000 0.243 110 I C 2.498 178.633 176.117 0.030 0.000 1.085 110 I CA 1.310 62.629 61.300 0.031 0.000 1.347 110 I CB -1.219 36.791 38.000 0.017 0.000 1.044 110 I HN 0.060 nan 8.210 nan 0.000 0.408 111 A N 0.643 123.471 122.820 0.014 0.000 1.902 111 A HA -0.175 4.147 4.320 0.004 0.000 0.217 111 A C 2.372 179.973 177.584 0.027 0.000 1.181 111 A CA 1.144 53.188 52.037 0.012 0.000 0.623 111 A CB -0.375 18.626 19.000 0.001 0.000 0.818 111 A HN 0.265 nan 8.150 nan 0.000 0.443 112 R N -0.238 120.290 120.500 0.047 0.000 2.090 112 R HA 0.036 4.378 4.340 0.004 0.000 0.228 112 R C 2.044 178.412 176.300 0.113 0.000 1.110 112 R CA 1.005 57.160 56.100 0.091 0.000 0.973 112 R CB -0.978 29.414 30.300 0.154 0.000 0.869 112 R HN 0.583 nan 8.270 nan 0.000 0.440 113 L N 0.979 122.293 121.223 0.151 0.000 2.127 113 L HA -0.179 4.163 4.340 0.004 0.000 0.211 113 L C 2.407 179.289 176.870 0.019 0.000 1.089 113 L CA 1.234 56.129 54.840 0.093 0.000 0.757 113 L CB -0.459 41.667 42.059 0.112 0.000 0.899 113 L HN 0.047 nan 8.230 nan 0.000 0.434 114 K N 0.485 120.895 120.400 0.016 0.000 2.057 114 K HA -0.169 4.153 4.320 0.004 0.000 0.207 114 K C 1.920 178.514 176.600 -0.010 0.000 1.049 114 K CA 1.357 57.639 56.287 -0.007 0.000 0.931 114 K CB -0.244 32.254 32.500 -0.002 0.000 0.714 114 K HN 0.451 nan 8.250 nan 0.000 0.440 115 E N 0.599 120.800 120.200 0.002 0.000 2.077 115 E HA -0.123 4.229 4.350 0.004 0.000 0.193 115 E C 2.102 178.693 176.600 -0.015 0.000 0.989 115 E CA 0.825 57.223 56.400 -0.004 0.000 0.800 115 E CB -0.060 29.643 29.700 0.005 0.000 0.746 115 E HN 0.184 nan 8.360 nan 0.000 0.452 116 L N 0.647 121.862 121.223 -0.014 0.000 2.270 116 L HA -0.081 4.261 4.340 0.004 0.000 0.210 116 L C 2.243 179.081 176.870 -0.053 0.000 1.104 116 L CA 0.585 55.405 54.840 -0.034 0.000 0.804 116 L CB -0.101 41.935 42.059 -0.037 0.000 0.937 116 L HN 0.102 nan 8.230 nan 0.000 0.450 117 E N 0.353 120.520 120.200 -0.055 0.000 2.077 117 E HA -0.218 4.134 4.350 0.004 0.000 0.193 117 E C 2.293 178.857 176.600 -0.059 0.000 0.989 117 E CA 1.187 57.543 56.400 -0.073 0.000 0.800 117 E CB -0.056 29.596 29.700 -0.081 0.000 0.746 117 E HN 0.493 nan 8.360 nan 0.000 0.452 118 A N 1.496 124.289 122.820 -0.044 0.000 1.933 118 A HA -0.201 4.121 4.320 0.004 0.000 0.218 118 A C 2.086 179.647 177.584 -0.038 0.000 1.175 118 A CA 1.514 53.529 52.037 -0.036 0.000 0.628 118 A CB -0.420 18.564 19.000 -0.026 0.000 0.814 118 A HN 0.099 nan 8.150 nan 0.000 0.444 119 R N -0.260 120.217 120.500 -0.039 0.000 2.090 119 R HA -0.106 4.236 4.340 0.004 0.000 0.228 119 R C 2.011 178.281 176.300 -0.049 0.000 1.110 119 R CA 2.087 58.162 56.100 -0.040 0.000 0.973 119 R CB -0.368 29.909 30.300 -0.039 0.000 0.869 119 R HN 0.583 nan 8.270 nan 0.000 0.440 120 T N -3.975 110.543 114.554 -0.059 0.000 3.044 120 T HA 0.213 4.565 4.350 0.004 0.000 0.250 120 T C 1.292 175.948 174.700 -0.073 0.000 1.081 120 T CA 0.412 62.470 62.100 -0.071 0.000 1.040 120 T CB 0.595 69.411 68.868 -0.086 0.000 0.962 120 T HN 0.412 nan 8.240 nan 0.000 0.506 121 G N 2.138 110.899 108.800 -0.066 0.000 2.187 121 G HA2 -0.261 3.701 3.960 0.004 0.000 0.261 121 G HA3 -0.261 3.701 3.960 0.004 0.000 0.261 121 G C 0.216 175.067 174.900 -0.081 0.000 1.000 121 G CA 0.265 45.326 45.100 -0.065 0.000 0.718 121 G HN 0.646 nan 8.290 nan 0.000 0.519 122 R N -0.895 119.544 120.500 -0.101 0.000 2.797 122 R HA 0.746 5.088 4.340 0.004 0.000 0.251 122 R C 0.115 176.326 176.300 -0.149 0.000 1.107 122 R CA -0.824 55.196 56.100 -0.132 0.000 1.084 122 R CB 0.861 31.068 30.300 -0.155 0.000 1.205 122 R HN 0.122 nan 8.270 nan 0.000 0.515 123 R N 0.202 120.586 120.500 -0.193 0.000 2.803 123 R HA 0.488 4.830 4.340 0.004 0.000 0.276 123 R C -0.888 175.166 176.300 -0.410 0.000 0.978 123 R CA -1.044 54.869 56.100 -0.312 0.000 0.939 123 R CB 2.000 32.115 30.300 -0.309 0.000 1.179 123 R HN 0.298 nan 8.270 nan 0.000 0.472 124 V N 3.622 123.216 119.914 -0.533 0.000 2.384 124 V HA 0.467 4.589 4.120 0.004 0.000 0.287 124 V C -0.964 174.767 176.094 -0.605 0.000 1.020 124 V CA -0.665 61.400 62.300 -0.392 0.000 0.850 124 V CB 0.911 32.612 31.823 -0.204 0.000 0.987 124 V HN 0.551 nan 8.190 nan 0.000 0.436 125 Y N 1.752 122.069 120.300 0.027 0.000 2.598 125 Y HA 0.779 5.331 4.550 0.003 0.000 0.340 125 Y C 0.440 176.356 175.900 0.026 0.000 1.038 125 Y CA -0.834 57.283 58.100 0.028 0.000 1.100 125 Y CB 2.370 40.838 38.460 0.013 0.000 1.281 125 Y HN 0.537 nan 8.280 nan 0.000 0.488 126 T N 0.212 114.909 114.554 0.238 0.000 2.896 126 T HA 0.575 4.927 4.350 0.004 0.000 0.297 126 T C -1.778 173.013 174.700 0.152 0.000 1.108 126 T CA -0.621 61.565 62.100 0.143 0.000 1.004 126 T CB 1.015 69.944 68.868 0.102 0.000 1.159 126 T HN 0.360 nan 8.240 nan 0.000 0.499 127 V N 5.084 125.042 119.914 0.073 0.000 2.353 127 V HA 0.436 4.559 4.120 0.004 0.000 0.264 127 V C -0.193 175.887 176.094 -0.023 0.000 1.049 127 V CA -0.224 62.084 62.300 0.013 0.000 0.896 127 V CB 0.385 32.175 31.823 -0.055 0.000 1.025 127 V HN 0.653 nan 8.190 nan 0.000 0.475 128 L N 6.060 127.252 121.223 -0.052 0.000 2.457 128 L HA 0.299 4.641 4.340 0.004 0.000 0.252 128 L C 1.532 178.259 176.870 -0.238 0.000 1.132 128 L CA -0.178 54.537 54.840 -0.208 0.000 0.938 128 L CB 1.316 43.093 42.059 -0.472 0.000 1.246 128 L HN 0.719 nan 8.230 nan 0.000 0.476 129 Q N 1.722 121.445 119.800 -0.129 0.000 2.364 129 Q HA -0.103 4.239 4.340 0.004 0.000 0.207 129 Q C 1.416 177.337 176.000 -0.131 0.000 0.970 129 Q CA 1.315 57.027 55.803 -0.152 0.000 0.888 129 Q CB 0.088 28.699 28.738 -0.211 0.000 0.951 129 Q HN 0.666 nan 8.270 nan 0.000 0.469 130 L N 0.507 121.666 121.223 -0.108 0.000 2.191 130 L HA -0.100 4.242 4.340 0.004 0.000 0.212 130 L C 2.502 179.186 176.870 -0.310 0.000 1.103 130 L CA 1.179 55.956 54.840 -0.104 0.000 0.769 130 L CB -0.333 41.683 42.059 -0.071 0.000 0.908 130 L HN 0.212 nan 8.230 nan 0.000 0.438 131 R N -0.180 119.933 120.500 -0.646 0.000 2.316 131 R HA -0.055 4.287 4.340 0.004 0.000 0.202 131 R C 1.589 177.649 176.300 -0.399 0.000 1.029 131 R CA 1.005 56.428 56.100 -1.127 0.000 1.018 131 R CB -0.024 29.254 30.300 -1.704 0.000 0.888 131 R HN 0.402 nan 8.270 nan 0.000 0.471 132 V N -3.042 116.793 119.914 -0.132 0.000 3.427 132 V HA 0.164 4.286 4.120 0.004 0.000 0.305 132 V C 0.488 176.621 176.094 0.065 0.000 1.412 132 V CA -0.443 61.876 62.300 0.031 0.000 1.086 132 V CB -0.222 31.634 31.823 0.055 0.000 0.964 132 V HN 0.118 nan 8.190 nan 0.000 0.439 133 H N 2.842 121.906 119.070 -0.010 0.000 2.899 133 H HA 0.265 4.823 4.556 0.003 0.000 0.303 133 H C -1.883 173.491 175.328 0.078 0.000 1.042 133 H CA -1.405 54.668 56.048 0.043 0.000 1.479 133 H CB 2.016 31.806 29.762 0.047 0.000 1.493 133 H HN 0.172 nan 8.280 nan 0.000 0.534 134 P HA -0.118 nan 4.420 nan 0.000 0.218 134 P C 1.452 178.900 177.300 0.246 0.000 1.148 134 P CA 1.190 64.376 63.100 0.143 0.000 0.822 134 P CB 0.401 32.126 31.700 0.042 0.000 0.784 135 S N -1.067 114.903 115.700 0.451 0.000 2.406 135 S HA -0.009 4.464 4.470 0.004 0.000 0.228 135 S C 1.717 176.415 174.600 0.164 0.000 1.020 135 S CA 0.909 59.278 58.200 0.282 0.000 0.965 135 S CB -0.783 62.595 63.200 0.296 0.000 0.798 135 S HN 0.135 nan 8.310 nan 0.000 0.488 136 L N 0.590 121.917 121.223 0.173 0.000 2.209 136 L HA 0.100 4.442 4.340 0.004 0.000 0.207 136 L C 2.045 179.019 176.870 0.173 0.000 1.094 136 L CA 0.529 55.422 54.840 0.088 0.000 0.790 136 L CB -0.467 41.593 42.059 0.002 0.000 0.932 136 L HN 0.251 nan 8.230 nan 0.000 0.447 137 L N 0.102 121.481 121.223 0.259 0.000 2.046 137 L HA -0.210 4.132 4.340 0.004 0.000 0.208 137 L C 2.900 179.811 176.870 0.069 0.000 1.077 137 L CA 1.308 56.276 54.840 0.215 0.000 0.747 137 L CB -0.640 41.554 42.059 0.224 0.000 0.896 137 L HN 0.250 nan 8.230 nan 0.000 0.432 138 A N -0.173 122.693 122.820 0.077 0.000 1.877 138 A HA -0.226 4.096 4.320 0.004 0.000 0.216 138 A C 2.190 179.775 177.584 0.001 0.000 1.186 138 A CA 1.668 53.730 52.037 0.042 0.000 0.620 138 A CB -0.733 18.305 19.000 0.063 0.000 0.822 138 A HN 0.320 nan 8.150 nan 0.000 0.443 139 L N 0.214 121.434 121.223 -0.005 0.000 2.012 139 L HA -0.182 4.160 4.340 0.004 0.000 0.210 139 L C 2.294 179.091 176.870 -0.123 0.000 1.073 139 L CA 2.770 57.585 54.840 -0.042 0.000 0.748 139 L CB -0.621 41.416 42.059 -0.037 0.000 0.891 139 L HN 0.486 nan 8.230 nan 0.000 0.431 140 K N -1.034 119.235 120.400 -0.219 0.000 2.097 140 K HA -0.189 4.133 4.320 0.004 0.000 0.206 140 K C 1.927 178.387 176.600 -0.233 0.000 1.049 140 K CA 1.404 57.467 56.287 -0.373 0.000 0.933 140 K CB -0.027 32.055 32.500 -0.697 0.000 0.717 140 K HN 0.340 nan 8.250 nan 0.000 0.442 141 E N 0.769 120.887 120.200 -0.137 0.000 2.072 141 E HA -0.155 4.197 4.350 0.004 0.000 0.191 141 E C 2.100 178.664 176.600 -0.060 0.000 0.985 141 E CA 1.110 57.461 56.400 -0.082 0.000 0.801 141 E CB -0.095 29.583 29.700 -0.037 0.000 0.750 141 E HN 0.349 nan 8.360 nan 0.000 0.452 142 R N 0.257 120.729 120.500 -0.046 0.000 2.096 142 R HA -0.027 4.316 4.340 0.004 0.000 0.235 142 R C 2.604 178.890 176.300 -0.022 0.000 1.127 142 R CA 0.754 56.842 56.100 -0.022 0.000 0.968 142 R CB -0.346 29.951 30.300 -0.004 0.000 0.861 142 R HN 0.157 nan 8.270 nan 0.000 0.440 143 L N -0.403 120.793 121.223 -0.046 0.000 2.141 143 L HA -0.053 4.289 4.340 0.004 0.000 0.209 143 L C 2.512 179.364 176.870 -0.030 0.000 1.094 143 L CA 1.151 55.977 54.840 -0.024 0.000 0.763 143 L CB -0.641 41.385 42.059 -0.056 0.000 0.908 143 L HN 0.337 nan 8.230 nan 0.000 0.437 144 G N -0.917 107.844 108.800 -0.066 0.000 2.479 144 G HA2 -0.299 3.663 3.960 0.004 0.000 0.220 144 G HA3 -0.299 3.663 3.960 0.004 0.000 0.220 144 G C 1.502 176.389 174.900 -0.022 0.000 1.115 144 G CA 0.425 45.494 45.100 -0.052 0.000 0.757 144 G HN 0.281 nan 8.290 nan 0.000 0.560 145 Q N 0.061 119.853 119.800 -0.014 0.000 2.378 145 Q HA 0.147 4.490 4.340 0.004 0.000 0.205 145 Q C 0.855 176.859 176.000 0.006 0.000 0.954 145 Q CA 0.387 56.189 55.803 -0.003 0.000 0.901 145 Q CB 0.238 28.976 28.738 -0.000 0.000 0.981 145 Q HN 0.589 nan 8.270 nan 0.000 0.483 146 E N -0.116 120.090 120.200 0.011 0.000 2.222 146 E HA 0.350 4.702 4.350 0.004 0.000 0.272 146 E C -0.704 175.910 176.600 0.023 0.000 0.982 146 E CA -0.533 55.880 56.400 0.021 0.000 0.842 146 E CB 1.439 31.159 29.700 0.033 0.000 1.144 146 E HN -0.064 nan 8.360 nan 0.000 0.397 147 K N 0.514 120.927 120.400 0.022 0.000 2.156 147 K HA 0.641 4.963 4.320 0.004 0.000 0.250 147 K C -0.140 176.474 176.600 0.023 0.000 0.955 147 K CA -0.516 55.784 56.287 0.021 0.000 0.855 147 K CB 1.879 34.389 32.500 0.016 0.000 1.101 147 K HN 0.742 nan 8.250 nan 0.000 0.434 148 G N 0.308 109.123 108.800 0.024 0.000 2.699 148 G HA2 0.028 3.990 3.960 0.004 0.000 0.686 148 G HA3 0.028 3.990 3.960 0.004 0.000 0.686 148 G C -0.708 174.204 174.900 0.021 0.000 1.301 148 G CA -0.591 44.520 45.100 0.020 0.000 0.816 148 G HN 0.740 nan 8.290 nan 0.000 0.595 149 A N 0.970 123.794 122.820 0.007 0.000 2.332 149 A HA 0.735 5.058 4.320 0.004 0.000 0.258 149 A C 0.450 178.005 177.584 -0.048 0.000 1.087 149 A CA 0.247 52.271 52.037 -0.022 0.000 0.802 149 A CB 0.603 19.584 19.000 -0.032 0.000 1.042 149 A HN 0.743 nan 8.150 nan 0.000 0.489 150 K N 1.010 121.333 120.400 -0.127 0.000 2.208 150 K HA 0.425 4.747 4.320 0.004 0.000 0.247 150 K C -1.107 175.392 176.600 -0.168 0.000 0.953 150 K CA -0.666 55.547 56.287 -0.123 0.000 0.837 150 K CB 1.274 33.712 32.500 -0.105 0.000 1.131 150 K HN 0.669 nan 8.250 nan 0.000 0.431 151 D N 1.234 121.583 120.400 -0.086 0.000 2.232 151 D HA 0.329 4.972 4.640 0.004 0.000 0.242 151 D C -0.610 175.658 176.300 -0.054 0.000 1.093 151 D CA -0.306 53.661 54.000 -0.056 0.000 0.845 151 D CB 1.726 42.523 40.800 -0.005 0.000 1.124 151 D HN -0.033 nan 8.370 nan 0.000 0.467 152 V N 2.371 122.252 119.914 -0.055 0.000 2.709 152 V HA 0.341 4.463 4.120 0.004 0.000 0.308 152 V C -0.086 176.029 176.094 0.034 0.000 1.062 152 V CA -0.841 61.449 62.300 -0.017 0.000 0.901 152 V CB 2.472 34.256 31.823 -0.064 0.000 1.003 152 V HN 0.244 nan 8.190 nan 0.000 0.425 153 V N 5.452 125.390 119.914 0.041 0.000 2.409 153 V HA 0.468 4.590 4.120 0.004 0.000 0.291 153 V C -0.593 175.547 176.094 0.078 0.000 1.020 153 V CA -0.574 61.748 62.300 0.036 0.000 0.848 153 V CB 1.760 33.538 31.823 -0.075 0.000 0.990 153 V HN 0.605 nan 8.190 nan 0.000 0.430 154 L N 5.245 126.545 121.223 0.129 0.000 2.305 154 L HA 0.699 5.041 4.340 0.004 0.000 0.284 154 L C -0.379 176.489 176.870 -0.003 0.000 1.013 154 L CA 0.299 55.164 54.840 0.042 0.000 0.819 154 L CB 1.731 43.769 42.059 -0.036 0.000 1.227 154 L HN 0.704 nan 8.230 nan 0.000 0.417 155 T N 5.091 119.605 114.554 -0.066 0.000 2.841 155 T HA 0.377 4.729 4.350 0.004 0.000 0.285 155 T C -1.377 173.233 174.700 -0.149 0.000 0.991 155 T CA -0.214 61.831 62.100 -0.091 0.000 0.966 155 T CB 1.176 70.013 68.868 -0.051 0.000 0.962 155 T HN 0.401 nan 8.240 nan 0.000 0.438 156 Y N 3.251 123.435 120.300 -0.193 0.000 2.373 156 Y HA 0.553 5.105 4.550 0.003 0.000 0.327 156 Y C -1.282 174.604 175.900 -0.024 0.000 1.036 156 Y CA -0.768 57.213 58.100 -0.198 0.000 1.265 156 Y CB 0.878 39.172 38.460 -0.277 0.000 1.108 156 Y HN 0.431 nan 8.280 nan 0.000 0.471 157 V N 4.409 124.301 119.914 -0.037 0.000 2.444 157 V HA 0.535 4.657 4.120 0.004 0.000 0.294 157 V C -0.445 175.618 176.094 -0.051 0.000 1.022 157 V CA -0.598 61.771 62.300 0.114 0.000 0.850 157 V CB 1.889 33.880 31.823 0.280 0.000 0.992 157 V HN 0.666 nan 8.190 nan 0.000 0.426 158 T N 3.833 118.382 114.554 -0.009 0.000 3.066 158 T HA 0.551 4.903 4.350 0.004 0.000 0.318 158 T C 0.235 174.906 174.700 -0.048 0.000 0.979 158 T CA 0.012 62.071 62.100 -0.068 0.000 1.025 158 T CB 0.497 69.309 68.868 -0.093 0.000 1.002 158 T HN 0.982 nan 8.240 nan 0.000 0.453 159 G N 4.057 112.836 108.800 -0.035 0.000 2.441 159 G HA2 0.517 4.479 3.960 0.004 0.000 0.243 159 G HA3 0.517 4.479 3.960 0.004 0.000 0.243 159 G C -0.417 174.427 174.900 -0.093 0.000 1.281 159 G CA -0.406 44.665 45.100 -0.049 0.000 0.854 159 G HN 0.637 nan 8.290 nan 0.000 0.560 160 R N 0.762 121.146 120.500 -0.194 0.000 2.575 160 R HA 0.457 4.799 4.340 0.004 0.000 0.293 160 R C 0.572 176.705 176.300 -0.278 0.000 0.983 160 R CA -0.538 55.377 56.100 -0.307 0.000 0.887 160 R CB 1.750 31.582 30.300 -0.779 0.000 1.184 160 R HN 0.670 nan 8.270 nan 0.000 0.445 161 G N 1.084 109.777 108.800 -0.179 0.000 2.588 161 G HA2 0.048 4.010 3.960 0.004 0.000 0.278 161 G HA3 0.048 4.010 3.960 0.004 0.000 0.278 161 G C 0.614 175.296 174.900 -0.364 0.000 1.307 161 G CA -0.325 44.702 45.100 -0.120 0.000 1.016 161 G HN 0.313 nan 8.290 nan 0.000 0.503 162 K N -0.067 120.272 120.400 -0.101 0.000 2.283 162 K HA -0.055 4.267 4.320 0.004 0.000 0.202 162 K C 2.162 178.717 176.600 -0.075 0.000 1.048 162 K CA 0.948 57.190 56.287 -0.075 0.000 0.948 162 K CB -0.182 32.335 32.500 0.028 0.000 0.742 162 K HN 0.852 nan 8.250 nan 0.000 0.458 163 W N -0.162 121.166 121.300 0.047 0.000 2.402 163 W HA -0.191 4.471 4.660 0.003 0.000 0.286 163 W C 1.740 178.282 176.519 0.038 0.000 1.221 163 W CA 0.217 57.584 57.345 0.036 0.000 1.257 163 W CB -1.451 28.026 29.460 0.028 0.000 1.120 163 W HN 0.027 nan 8.180 nan 0.000 0.551 164 Y N 2.697 122.270 120.300 -1.213 0.000 2.165 164 Y HA -0.100 4.452 4.550 0.004 0.000 0.286 164 Y C 2.803 178.428 175.900 -0.459 0.000 1.155 164 Y CA 2.887 60.342 58.100 -1.075 0.000 1.164 164 Y CB -0.775 36.902 38.460 -1.305 0.000 0.978 164 Y HN -0.063 nan 8.280 nan 0.000 0.513 165 G N -0.470 108.243 108.800 -0.145 0.000 2.625 165 G HA2 -0.165 3.797 3.960 0.004 0.000 0.214 165 G HA3 -0.165 3.797 3.960 0.004 0.000 0.214 165 G C 1.292 176.145 174.900 -0.079 0.000 1.132 165 G CA 0.452 45.501 45.100 -0.086 0.000 0.782 165 G HN 0.387 nan 8.290 nan 0.000 0.538 166 K N 0.266 120.629 120.400 -0.062 0.000 2.414 166 K HA 0.171 4.493 4.320 0.004 0.000 0.204 166 K C 0.646 177.245 176.600 -0.002 0.000 1.026 166 K CA -0.034 56.250 56.287 -0.005 0.000 1.108 166 K CB 0.815 33.344 32.500 0.049 0.000 0.855 166 K HN 0.330 nan 8.250 nan 0.000 0.517 167 S N -0.632 115.008 115.700 -0.100 0.000 2.739 167 S HA 0.201 4.673 4.470 0.004 0.000 0.306 167 S C 1.123 175.618 174.600 -0.174 0.000 1.115 167 S CA -1.100 57.032 58.200 -0.114 0.000 0.985 167 S CB 0.414 63.484 63.200 -0.216 0.000 1.133 167 S HN 0.445 nan 8.310 nan 0.000 0.541 168 W N 0.604 121.873 121.300 -0.052 0.000 2.387 168 W HA -0.054 4.608 4.660 0.003 0.000 0.272 168 W C 0.794 177.228 176.519 -0.142 0.000 1.224 168 W CA 0.845 58.144 57.345 -0.076 0.000 1.210 168 W CB -0.931 28.517 29.460 -0.020 0.000 1.125 168 W HN 0.683 nan 8.180 nan 0.000 0.572 169 K N 1.332 121.064 120.400 -1.114 0.000 2.211 169 K HA -0.160 4.162 4.320 0.004 0.000 0.204 169 K C 1.979 178.209 176.600 -0.617 0.000 1.047 169 K CA 2.264 57.832 56.287 -1.199 0.000 0.935 169 K CB -0.338 31.115 32.500 -1.745 0.000 0.728 169 K HN 0.261 nan 8.250 nan 0.000 0.452 170 V N -1.809 117.830 119.914 -0.458 0.000 3.542 170 V HA 0.100 4.222 4.120 0.004 0.000 0.296 170 V C 0.057 176.096 176.094 -0.092 0.000 1.364 170 V CA -0.323 61.854 62.300 -0.205 0.000 1.118 170 V CB -0.091 31.644 31.823 -0.147 0.000 0.972 170 V HN 0.016 nan 8.190 nan 0.000 0.430 171 D N 1.617 121.979 120.400 -0.063 0.000 2.365 171 D HA 0.109 4.751 4.640 0.004 0.000 0.237 171 D C 1.132 177.432 176.300 -0.000 0.000 1.190 171 D CA 0.098 54.090 54.000 -0.013 0.000 0.867 171 D CB 1.514 42.320 40.800 0.011 0.000 1.050 171 D HN 0.518 nan 8.370 nan 0.000 0.491 172 E N 3.005 123.205 120.200 0.000 0.000 2.160 172 E HA -0.229 4.123 4.350 0.004 0.000 0.195 172 E C 1.540 178.152 176.600 0.020 0.000 0.991 172 E CA 1.037 57.441 56.400 0.007 0.000 0.810 172 E CB 0.179 29.888 29.700 0.015 0.000 0.742 172 E HN 0.586 nan 8.360 nan 0.000 0.466 173 A N 0.906 123.737 122.820 0.018 0.000 2.015 173 A HA -0.166 4.157 4.320 0.004 0.000 0.219 173 A C 1.906 179.461 177.584 -0.049 0.000 1.163 173 A CA 1.341 53.394 52.037 0.027 0.000 0.646 173 A CB -0.144 18.862 19.000 0.010 0.000 0.806 173 A HN 0.136 nan 8.150 nan 0.000 0.448 174 K N -0.364 119.961 120.400 -0.124 0.000 2.166 174 K HA -0.013 4.309 4.320 0.004 0.000 0.201 174 K C 2.111 178.781 176.600 0.117 0.000 1.052 174 K CA 1.287 57.430 56.287 -0.239 0.000 0.969 174 K CB 0.018 32.359 32.500 -0.266 0.000 0.761 174 K HN 0.590 nan 8.250 nan 0.000 0.459 175 S N -0.997 114.804 115.700 0.169 0.000 2.497 175 S HA 0.167 4.639 4.470 0.004 0.000 0.218 175 S C 1.498 176.129 174.600 0.052 0.000 1.023 175 S CA 0.449 58.791 58.200 0.237 0.000 0.913 175 S CB 0.726 64.014 63.200 0.146 0.000 0.800 175 S HN 0.379 nan 8.310 nan 0.000 0.505 176 G N 0.737 109.519 108.800 -0.030 0.000 2.179 176 G HA2 0.240 4.202 3.960 0.004 0.000 0.260 176 G HA3 0.240 4.202 3.960 0.004 0.000 0.260 176 G C 1.050 175.885 174.900 -0.108 0.000 0.977 176 G CA 0.147 45.160 45.100 -0.144 0.000 0.641 176 G HN 1.955 nan 8.290 nan 0.000 0.533 177 G N -1.904 106.869 108.800 -0.043 0.000 2.707 177 G HA2 0.154 4.116 3.960 0.004 0.000 0.686 177 G HA3 0.154 4.116 3.960 0.004 0.000 0.686 177 G C 0.529 175.426 174.900 -0.005 0.000 1.315 177 G CA 0.150 45.236 45.100 -0.024 0.000 0.832 177 G HN 1.561 nan 8.290 nan 0.000 0.573 178 L N 0.755 121.992 121.223 0.024 0.000 2.042 178 L HA 0.172 4.514 4.340 0.004 0.000 0.210 178 L C 3.122 180.009 176.870 0.029 0.000 1.076 178 L CA 3.628 58.497 54.840 0.050 0.000 0.749 178 L CB -0.802 41.287 42.059 0.050 0.000 0.893 178 L HN 1.643 nan 8.230 nan 0.000 0.432 179 A N -2.346 120.487 122.820 0.022 0.000 2.121 179 A HA -0.112 4.210 4.320 0.004 0.000 0.218 179 A C 2.152 179.702 177.584 -0.056 0.000 1.154 179 A CA 1.934 53.985 52.037 0.024 0.000 0.679 179 A CB -0.787 18.238 19.000 0.042 0.000 0.795 179 A HN 0.542 nan 8.150 nan 0.000 0.458 180 T N -0.491 114.009 114.554 -0.091 0.000 2.904 180 T HA -0.050 4.302 4.350 0.004 0.000 0.243 180 T C 1.983 176.642 174.700 -0.069 0.000 1.024 180 T CA 1.153 63.177 62.100 -0.126 0.000 1.158 180 T CB -0.355 68.413 68.868 -0.167 0.000 0.867 180 T HN 0.568 nan 8.240 nan 0.000 0.429 181 N N 0.953 119.650 118.700 -0.005 0.000 2.120 181 N HA -0.062 4.680 4.740 0.004 0.000 0.188 181 N C 1.493 177.063 175.510 0.101 0.000 1.024 181 N CA 1.335 54.429 53.050 0.072 0.000 0.852 181 N CB -0.154 38.387 38.487 0.091 0.000 1.003 181 N HN 0.211 nan 8.380 nan 0.000 0.424 182 I N -1.104 119.513 120.570 0.079 0.000 3.039 182 I HA 0.204 4.376 4.170 0.004 0.000 0.270 182 I C 2.210 178.276 176.117 -0.084 0.000 1.150 182 I CA 0.805 62.173 61.300 0.112 0.000 1.448 182 I CB -1.562 36.518 38.000 0.133 0.000 1.197 182 I HN 0.160 nan 8.210 nan 0.000 0.450 183 G N 1.306 109.979 108.800 -0.212 0.000 2.498 183 G HA2 -0.228 3.734 3.960 0.004 0.000 0.219 183 G HA3 -0.228 3.734 3.960 0.004 0.000 0.219 183 G C 1.713 176.141 174.900 -0.788 0.000 1.119 183 G CA 0.299 44.979 45.100 -0.700 0.000 0.766 183 G HN 0.281 nan 8.290 nan 0.000 0.552 184 I N 0.252 120.618 120.570 -0.341 0.000 2.335 184 I HA -0.189 3.984 4.170 0.004 0.000 0.251 184 I C 2.463 178.391 176.117 -0.315 0.000 1.129 184 I CA 1.162 62.298 61.300 -0.273 0.000 1.402 184 I CB -0.165 37.706 38.000 -0.216 0.000 1.069 184 I HN 0.201 nan 8.210 nan 0.000 0.424 185 H N 0.207 119.129 119.070 -0.247 0.000 2.289 185 H HA -0.235 4.323 4.556 0.003 0.000 0.296 185 H C 2.210 177.441 175.328 -0.161 0.000 1.091 185 H CA 2.487 58.468 56.048 -0.111 0.000 1.274 185 H CB -0.871 28.949 29.762 0.096 0.000 1.364 185 H HN 0.600 nan 8.280 nan 0.000 0.490 186 F N -0.849 118.951 119.950 -0.249 0.000 2.335 186 F HA 0.028 4.557 4.527 0.003 0.000 0.296 186 F C 2.125 177.730 175.800 -0.324 0.000 1.091 186 F CA 0.162 57.995 58.000 -0.280 0.000 1.399 186 F CB -1.002 37.795 39.000 -0.338 0.000 1.067 186 F HN -0.166 nan 8.300 nan 0.000 0.520 187 F N 1.864 121.399 119.950 -0.692 0.000 2.126 187 F HA -0.132 4.397 4.527 0.003 0.000 0.299 187 F C 2.316 177.996 175.800 -0.200 0.000 1.096 187 F CA 1.750 59.481 58.000 -0.449 0.000 1.255 187 F CB -1.170 37.477 39.000 -0.590 0.000 0.997 187 F HN 0.143 nan 8.300 nan 0.000 0.479 188 D N -0.064 120.304 120.400 -0.054 0.000 2.117 188 D HA -0.169 4.473 4.640 0.004 0.000 0.198 188 D C 2.179 178.483 176.300 0.007 0.000 0.982 188 D CA 0.683 54.654 54.000 -0.049 0.000 0.828 188 D CB -0.109 40.611 40.800 -0.133 0.000 0.967 188 D HN 0.105 nan 8.370 nan 0.000 0.464 189 L N 0.312 121.548 121.223 0.022 0.000 2.012 189 L HA -0.114 4.228 4.340 0.004 0.000 0.210 189 L C 1.986 178.948 176.870 0.154 0.000 1.073 189 L CA 1.661 56.566 54.840 0.109 0.000 0.748 189 L CB -0.619 41.475 42.059 0.059 0.000 0.891 189 L HN 0.211 nan 8.230 nan 0.000 0.431 190 L N -0.767 120.551 121.223 0.158 0.000 2.093 190 L HA -0.127 4.215 4.340 0.004 0.000 0.208 190 L C 2.667 179.658 176.870 0.202 0.000 1.085 190 L CA 1.036 56.020 54.840 0.240 0.000 0.755 190 L CB -0.923 41.320 42.059 0.306 0.000 0.904 190 L HN 0.386 nan 8.230 nan 0.000 0.435 191 A N -0.522 122.392 122.820 0.158 0.000 1.898 191 A HA -0.266 4.057 4.320 0.004 0.000 0.216 191 A C 2.006 179.673 177.584 0.139 0.000 1.181 191 A CA 1.443 53.559 52.037 0.133 0.000 0.620 191 A CB -1.029 18.024 19.000 0.088 0.000 0.819 191 A HN 0.606 nan 8.150 nan 0.000 0.442 192 W N 0.741 121.987 121.300 -0.090 0.000 2.338 192 W HA -0.157 4.506 4.660 0.005 0.000 0.304 192 W C 1.727 178.131 176.519 -0.191 0.000 1.212 192 W CA 1.952 59.220 57.345 -0.128 0.000 1.264 192 W CB -0.399 28.963 29.460 -0.163 0.000 1.142 192 W HN 0.249 nan 8.180 nan 0.000 0.512 193 L N -1.231 119.785 121.223 -0.344 0.000 2.131 193 L HA -0.084 4.258 4.340 0.004 0.000 0.206 193 L C 1.569 178.016 176.870 -0.704 0.000 1.087 193 L CA 0.934 55.261 54.840 -0.855 0.000 0.767 193 L CB -0.586 40.642 42.059 -1.384 0.000 0.917 193 L HN -0.107 nan 8.230 nan 0.000 0.441 194 F N -1.046 118.885 119.950 -0.032 0.000 2.798 194 F HA 0.460 4.989 4.527 0.003 0.000 0.328 194 F C 1.262 177.064 175.800 0.004 0.000 1.098 194 F CA 0.020 58.011 58.000 -0.015 0.000 1.172 194 F CB -0.015 38.987 39.000 0.004 0.000 1.072 194 F HN 0.060 nan 8.300 nan 0.000 0.555 195 G N 1.278 110.164 108.800 0.143 0.000 2.584 195 G HA2 -0.256 3.706 3.960 0.004 0.000 0.229 195 G HA3 -0.256 3.706 3.960 0.004 0.000 0.229 195 G C -0.266 174.695 174.900 0.101 0.000 1.320 195 G CA -0.570 44.593 45.100 0.106 0.000 0.891 195 G HN 0.379 nan 8.290 nan 0.000 0.573 196 R N 0.530 121.075 120.500 0.075 0.000 2.490 196 R HA 0.584 4.926 4.340 0.004 0.000 0.278 196 R C 0.646 176.980 176.300 0.057 0.000 1.069 196 R CA 0.137 56.270 56.100 0.056 0.000 1.080 196 R CB 0.489 30.815 30.300 0.044 0.000 1.030 196 R HN 1.436 nan 8.270 nan 0.000 0.491 197 A N 5.382 128.226 122.820 0.040 0.000 2.347 197 A HA 0.216 4.538 4.320 0.004 0.000 0.287 197 A C 1.004 178.619 177.584 0.051 0.000 1.199 197 A CA -0.479 51.581 52.037 0.038 0.000 0.851 197 A CB 0.214 19.218 19.000 0.006 0.000 1.118 197 A HN 0.888 nan 8.150 nan 0.000 0.525 198 L N 1.051 122.321 121.223 0.078 0.000 2.270 198 L HA 0.100 4.442 4.340 0.004 0.000 0.210 198 L C 0.830 177.805 176.870 0.175 0.000 1.104 198 L CA 0.734 55.636 54.840 0.103 0.000 0.804 198 L CB -0.287 41.830 42.059 0.097 0.000 0.937 198 L HN 0.894 nan 8.230 nan 0.000 0.450 199 H N -1.028 118.077 119.070 0.058 0.000 3.029 199 H HA 0.578 5.136 4.556 0.003 0.000 0.358 199 H C -1.615 173.773 175.328 0.100 0.000 1.129 199 H CA -0.690 55.412 56.048 0.090 0.000 1.230 199 H CB 1.727 31.571 29.762 0.136 0.000 1.827 199 H HN -0.284 nan 8.280 nan 0.000 0.530 200 V N 4.836 124.535 119.914 -0.359 0.000 2.656 200 V HA 0.420 4.542 4.120 0.004 0.000 0.307 200 V C -0.567 175.332 176.094 -0.325 0.000 1.051 200 V CA -0.716 61.443 62.300 -0.234 0.000 0.893 200 V CB 1.851 33.611 31.823 -0.106 0.000 0.999 200 V HN 0.838 nan 8.190 nan 0.000 0.426 201 E N 2.096 122.225 120.200 -0.119 0.000 2.288 201 E HA 0.697 5.050 4.350 0.004 0.000 0.268 201 E C -1.597 174.925 176.600 -0.129 0.000 0.885 201 E CA -0.767 55.586 56.400 -0.078 0.000 0.767 201 E CB 3.217 32.950 29.700 0.055 0.000 1.220 201 E HN 0.409 nan 8.360 nan 0.000 0.427 202 V N 3.039 122.888 119.914 -0.108 0.000 2.540 202 V HA 0.289 4.411 4.120 0.004 0.000 0.302 202 V C -0.692 175.340 176.094 -0.103 0.000 1.035 202 V CA -0.105 62.097 62.300 -0.163 0.000 0.873 202 V CB 1.211 33.055 31.823 0.034 0.000 0.992 202 V HN 0.830 nan 8.190 nan 0.000 0.428 203 H N 4.669 123.670 119.070 -0.114 0.000 2.729 203 H HA 0.702 5.260 4.556 0.003 0.000 0.263 203 H C 0.478 175.770 175.328 -0.061 0.000 0.961 203 H CA 0.392 56.393 56.048 -0.079 0.000 1.217 203 H CB 1.289 30.992 29.762 -0.099 0.000 1.447 203 H HN 0.736 nan 8.280 nan 0.000 0.496 204 A N 1.355 124.181 122.820 0.009 0.000 2.517 204 A HA 0.593 4.915 4.320 0.004 0.000 0.297 204 A C -1.058 176.510 177.584 -0.027 0.000 1.050 204 A CA -0.752 51.283 52.037 -0.003 0.000 0.694 204 A CB 1.595 20.586 19.000 -0.014 0.000 1.277 204 A HN 0.265 nan 8.150 nan 0.000 0.400 205 R N 1.999 122.499 120.500 0.000 0.000 2.985 205 R HA 0.404 4.746 4.340 0.004 0.000 0.259 205 R C -0.844 175.463 176.300 0.013 0.000 1.815 205 R CA 0.484 56.590 56.100 0.010 0.000 1.278 205 R CB 0.794 31.113 30.300 0.032 0.000 1.403 205 R HN 1.039 nan 8.270 nan 0.000 0.534 206 T N -0.738 113.817 114.554 0.002 0.000 2.905 206 T HA 0.519 4.871 4.350 0.004 0.000 0.283 206 T C -1.992 172.714 174.700 0.011 0.000 1.031 206 T CA -1.684 60.424 62.100 0.014 0.000 1.002 206 T CB 1.843 70.726 68.868 0.025 0.000 1.200 206 T HN 0.102 nan 8.240 nan 0.000 0.560 207 P HA 0.029 nan 4.420 nan 0.000 0.220 207 P C 1.172 178.477 177.300 0.008 0.000 1.148 207 P CA 1.152 64.261 63.100 0.017 0.000 0.803 207 P CB -0.059 31.651 31.700 0.017 0.000 0.782 208 T N -6.054 108.503 114.554 0.004 0.000 3.043 208 T HA 0.306 4.658 4.350 0.004 0.000 0.272 208 T C 0.217 174.887 174.700 -0.050 0.000 0.990 208 T CA -0.186 61.908 62.100 -0.011 0.000 0.897 208 T CB -0.097 68.789 68.868 0.030 0.000 1.111 208 T HN -0.230 nan 8.240 nan 0.000 0.529 209 V N 2.018 121.878 119.914 -0.090 0.000 2.686 209 V HA 0.630 4.752 4.120 0.004 0.000 0.306 209 V C -1.536 174.430 176.094 -0.214 0.000 1.065 209 V CA -0.969 61.167 62.300 -0.274 0.000 0.894 209 V CB 2.144 33.786 31.823 -0.302 0.000 1.004 209 V HN 0.262 nan 8.190 nan 0.000 0.424 210 N N 2.318 120.866 118.700 -0.253 0.000 2.238 210 N HA 0.906 5.649 4.740 0.004 0.000 0.302 210 N C -0.739 174.626 175.510 -0.242 0.000 1.072 210 N CA -0.292 52.717 53.050 -0.069 0.000 0.792 210 N CB 2.318 40.958 38.487 0.255 0.000 1.425 210 N HN 1.008 nan 8.380 nan 0.000 0.478 211 A N -0.019 122.538 122.820 -0.438 0.000 2.556 211 A HA 0.983 5.306 4.320 0.004 0.000 0.294 211 A C -0.217 176.556 177.584 -1.352 0.000 1.091 211 A CA -0.137 51.385 52.037 -0.859 0.000 0.704 211 A CB 1.552 20.343 19.000 -0.347 0.000 1.300 211 A HN 0.764 nan 8.150 nan 0.000 0.406 212 G N -1.101 106.494 108.800 -2.010 0.000 2.435 212 G HA2 0.542 4.504 3.960 0.004 0.000 0.296 212 G HA3 0.542 4.504 3.960 0.004 0.000 0.296 212 G C -2.090 172.133 174.900 -1.128 0.000 1.240 212 G CA -0.033 44.069 45.100 -1.664 0.000 0.872 212 G HN 1.727 nan 8.290 nan 0.000 0.480 213 Y N -0.415 119.550 120.300 -0.558 0.000 2.504 213 Y HA 0.784 5.336 4.550 0.003 0.000 0.344 213 Y C -1.404 174.657 175.900 0.269 0.000 1.023 213 Y CA -1.030 57.071 58.100 0.002 0.000 1.020 213 Y CB 1.841 40.358 38.460 0.095 0.000 1.282 213 Y HN 0.540 nan 8.280 nan 0.000 0.454 214 L N 4.691 125.727 121.223 -0.311 0.000 2.381 214 L HA 0.527 4.869 4.340 0.004 0.000 0.268 214 L C -0.866 175.664 176.870 -0.567 0.000 0.997 214 L CA -0.938 53.768 54.840 -0.223 0.000 0.818 214 L CB 2.236 44.317 42.059 0.037 0.000 1.310 214 L HN 0.632 nan 8.230 nan 0.000 0.416 215 E N 3.593 123.686 120.200 -0.179 0.000 2.092 215 E HA 0.536 4.888 4.350 0.004 0.000 0.271 215 E C -1.457 175.148 176.600 0.009 0.000 0.919 215 E CA -0.478 55.893 56.400 -0.049 0.000 0.760 215 E CB 1.050 30.854 29.700 0.173 0.000 1.106 215 E HN 0.476 nan 8.360 nan 0.000 0.408 216 L N 3.226 124.439 121.223 -0.016 0.000 2.332 216 L HA 0.344 4.686 4.340 0.004 0.000 0.269 216 L C 1.485 178.381 176.870 0.042 0.000 1.016 216 L CA -0.775 54.087 54.840 0.037 0.000 0.809 216 L CB 1.159 43.264 42.059 0.078 0.000 1.280 216 L HN 0.608 nan 8.230 nan 0.000 0.447 217 E N 1.355 121.596 120.200 0.069 0.000 2.114 217 E HA -0.196 4.156 4.350 0.004 0.000 0.199 217 E C 1.442 178.080 176.600 0.063 0.000 1.008 217 E CA 1.646 58.085 56.400 0.064 0.000 0.810 217 E CB -0.013 29.730 29.700 0.071 0.000 0.739 217 E HN 0.904 nan 8.360 nan 0.000 0.456 218 G N -0.957 107.903 108.800 0.100 0.000 3.324 218 G HA2 0.499 4.461 3.960 0.004 0.000 0.251 218 G HA3 0.499 4.461 3.960 0.004 0.000 0.251 218 G C -0.214 174.620 174.900 -0.110 0.000 1.072 218 G CA 0.375 45.540 45.100 0.109 0.000 0.787 218 G HN 0.297 nan 8.290 nan 0.000 0.537 219 A N -0.020 122.660 122.820 -0.234 0.000 2.608 219 A HA 0.779 5.101 4.320 0.004 0.000 0.292 219 A C -1.134 176.295 177.584 -0.257 0.000 1.066 219 A CA -0.900 50.859 52.037 -0.464 0.000 0.676 219 A CB 1.185 19.439 19.000 -1.243 0.000 1.277 219 A HN 0.147 nan 8.150 nan 0.000 0.413 220 R N 0.357 120.738 120.500 -0.199 0.000 2.338 220 R HA 0.627 4.969 4.340 0.004 0.000 0.317 220 R C -1.301 174.911 176.300 -0.148 0.000 0.968 220 R CA -0.539 55.479 56.100 -0.135 0.000 0.849 220 R CB 1.920 32.275 30.300 0.091 0.000 1.128 220 R HN 0.424 nan 8.270 nan 0.000 0.448 221 V N 3.872 123.641 119.914 -0.242 0.000 2.531 221 V HA 0.427 4.549 4.120 0.004 0.000 0.301 221 V C -0.078 176.081 176.094 0.108 0.000 1.034 221 V CA -0.953 61.331 62.300 -0.028 0.000 0.865 221 V CB 1.856 33.718 31.823 0.065 0.000 0.995 221 V HN 0.686 nan 8.190 nan 0.000 0.424 222 R N 5.203 125.839 120.500 0.226 0.000 2.265 222 R HA 0.526 4.868 4.340 0.004 0.000 0.319 222 R C -0.926 175.588 176.300 0.356 0.000 1.006 222 R CA -0.390 55.883 56.100 0.289 0.000 0.880 222 R CB 1.583 32.020 30.300 0.228 0.000 1.077 222 R HN 0.862 nan 8.270 nan 0.000 0.454 223 W N 3.190 124.616 121.300 0.209 0.000 2.844 223 W HA 0.593 5.255 4.660 0.003 0.000 0.340 223 W C -1.905 174.540 176.519 -0.124 0.000 1.093 223 W CA -1.391 55.964 57.345 0.017 0.000 1.212 223 W CB 0.781 30.197 29.460 -0.074 0.000 1.422 223 W HN 0.449 nan 8.180 nan 0.000 0.515 224 F N 4.149 123.905 119.950 -0.324 0.000 2.573 224 F HA 0.603 5.132 4.527 0.003 0.000 0.316 224 F C -2.015 173.654 175.800 -0.218 0.000 1.148 224 F CA -1.034 56.664 58.000 -0.503 0.000 0.940 224 F CB 1.757 39.979 39.000 -1.297 0.000 1.214 224 F HN 0.282 nan 8.300 nan 0.000 0.448 225 L N 5.444 126.385 121.223 -0.469 0.000 2.385 225 L HA 0.823 5.166 4.340 0.004 0.000 0.273 225 L C -1.285 175.336 176.870 -0.414 0.000 0.990 225 L CA -0.056 54.686 54.840 -0.163 0.000 0.821 225 L CB 1.809 43.978 42.059 0.183 0.000 1.279 225 L HN 0.564 nan 8.230 nan 0.000 0.412 226 S N 3.568 119.202 115.700 -0.110 0.000 2.556 226 S HA 0.561 5.033 4.470 0.004 0.000 0.271 226 S C 0.251 174.878 174.600 0.045 0.000 1.135 226 S CA -0.536 57.619 58.200 -0.075 0.000 0.858 226 S CB 1.157 64.365 63.200 0.014 0.000 1.114 226 S HN 0.730 nan 8.310 nan 0.000 0.468 227 I N -0.142 120.416 120.570 -0.021 0.000 3.928 227 I HA 0.488 4.660 4.170 0.004 0.000 0.335 227 I C 0.055 176.144 176.117 -0.045 0.000 1.325 227 I CA -0.254 60.985 61.300 -0.102 0.000 1.107 227 I CB 0.138 37.929 38.000 -0.347 0.000 1.014 227 I HN 0.335 nan 8.210 nan 0.000 0.400 228 D N 4.148 124.610 120.400 0.104 0.000 2.347 228 D HA 0.223 4.865 4.640 0.004 0.000 0.235 228 D C -1.558 174.846 176.300 0.174 0.000 1.149 228 D CA -2.551 51.533 54.000 0.141 0.000 0.850 228 D CB 1.707 42.663 40.800 0.261 0.000 1.061 228 D HN 0.071 nan 8.370 nan 0.000 0.487 229 P HA -0.033 nan 4.420 nan 0.000 0.242 229 P C 0.873 178.170 177.300 -0.005 0.000 1.197 229 P CA 0.188 63.317 63.100 0.048 0.000 0.765 229 P CB 0.371 32.075 31.700 0.006 0.000 0.936 230 S N -0.466 115.184 115.700 -0.084 0.000 2.442 230 S HA -0.061 4.411 4.470 0.004 0.000 0.236 230 S C 1.163 175.556 174.600 -0.344 0.000 1.007 230 S CA 1.004 59.053 58.200 -0.251 0.000 0.965 230 S CB -0.891 62.079 63.200 -0.385 0.000 0.773 230 S HN 0.178 nan 8.310 nan 0.000 0.504 231 F N 1.160 121.104 119.950 -0.009 0.000 2.797 231 F HA 0.199 4.728 4.527 0.004 0.000 0.302 231 F C 0.798 176.578 175.800 -0.033 0.000 1.130 231 F CA -0.416 57.558 58.000 -0.044 0.000 1.387 231 F CB -0.364 38.762 39.000 0.211 0.000 1.107 231 F HN -0.130 nan 8.300 nan 0.000 0.577 232 V N 2.934 122.911 119.914 0.105 0.000 2.617 232 V HA -0.035 4.087 4.120 0.004 0.000 0.304 232 V C -1.795 174.207 176.094 -0.153 0.000 1.040 232 V CA -1.413 60.894 62.300 0.011 0.000 1.149 232 V CB -0.003 31.817 31.823 -0.006 0.000 0.914 232 V HN -0.085 nan 8.190 nan 0.000 0.487 233 P HA -0.025 nan 4.420 nan 0.000 0.265 233 P C 0.939 178.107 177.300 -0.221 0.000 1.187 233 P CA 0.171 63.089 63.100 -0.303 0.000 0.766 233 P CB 0.497 31.933 31.700 -0.439 0.000 0.820 234 E N 4.873 124.958 120.200 -0.192 0.000 2.130 234 E HA -0.194 4.159 4.350 0.004 0.000 0.196 234 E C -0.923 175.608 176.600 -0.114 0.000 0.998 234 E CA 2.165 58.477 56.400 -0.147 0.000 0.806 234 E CB -1.586 28.033 29.700 -0.135 0.000 0.738 234 E HN 0.366 nan 8.360 nan 0.000 0.459 235 P HA -0.078 nan 4.420 nan 0.000 0.222 235 P C 1.354 178.611 177.300 -0.073 0.000 1.147 235 P CA 1.010 64.062 63.100 -0.080 0.000 0.790 235 P CB -0.047 31.611 31.700 -0.071 0.000 0.780 236 L N -1.579 119.588 121.223 -0.095 0.000 2.221 236 L HA 0.117 4.459 4.340 0.004 0.000 0.202 236 L C 2.692 179.525 176.870 -0.062 0.000 1.074 236 L CA 0.574 55.372 54.840 -0.070 0.000 0.795 236 L CB -0.463 41.547 42.059 -0.082 0.000 0.960 236 L HN -0.200 nan 8.230 nan 0.000 0.458 237 R N 1.355 121.805 120.500 -0.083 0.000 2.096 237 R HA -0.192 4.150 4.340 0.004 0.000 0.235 237 R C 2.479 178.743 176.300 -0.061 0.000 1.127 237 R CA 1.640 57.696 56.100 -0.073 0.000 0.968 237 R CB -0.121 30.119 30.300 -0.100 0.000 0.861 237 R HN 0.362 nan 8.270 nan 0.000 0.440 238 R N 0.162 120.624 120.500 -0.064 0.000 2.193 238 R HA -0.144 4.199 4.340 0.004 0.000 0.229 238 R C 1.260 177.537 176.300 -0.037 0.000 1.110 238 R CA 1.697 57.766 56.100 -0.051 0.000 0.988 238 R CB -0.211 30.058 30.300 -0.052 0.000 0.871 238 R HN 0.403 nan 8.270 nan 0.000 0.458 239 Q N -0.023 119.757 119.800 -0.033 0.000 2.360 239 Q HA 0.205 4.547 4.340 0.004 0.000 0.202 239 Q C 0.662 176.652 176.000 -0.016 0.000 0.915 239 Q CA 0.369 56.159 55.803 -0.022 0.000 0.943 239 Q CB 1.058 29.786 28.738 -0.017 0.000 1.064 239 Q HN 0.665 nan 8.270 nan 0.000 0.511 240 G N 1.106 109.893 108.800 -0.021 0.000 2.176 240 G HA2 -0.188 3.774 3.960 0.004 0.000 0.232 240 G HA3 -0.188 3.774 3.960 0.004 0.000 0.232 240 G C -0.075 174.820 174.900 -0.009 0.000 0.986 240 G CA -0.478 44.614 45.100 -0.014 0.000 0.643 240 G HN 0.023 nan 8.290 nan 0.000 0.522 241 K N 0.229 120.622 120.400 -0.012 0.000 2.382 241 K HA 0.410 4.732 4.320 0.004 0.000 0.275 241 K C 1.149 177.746 176.600 -0.004 0.000 1.009 241 K CA -0.137 56.148 56.287 -0.004 0.000 0.970 241 K CB 0.901 33.400 32.500 -0.002 0.000 0.934 241 K HN 0.407 nan 8.250 nan 0.000 0.479 242 R N 0.092 120.594 120.500 0.002 0.000 2.476 242 R HA 0.048 4.390 4.340 0.004 0.000 0.276 242 R C 0.132 176.430 176.300 -0.003 0.000 0.941 242 R CA 0.101 56.203 56.100 0.003 0.000 1.088 242 R CB 0.788 31.093 30.300 0.008 0.000 1.216 242 R HN 0.785 nan 8.270 nan 0.000 0.533 243 T N -2.780 111.766 114.554 -0.014 0.000 2.906 243 T HA 0.470 4.822 4.350 0.004 0.000 0.295 243 T C -1.340 173.360 174.700 0.000 0.000 1.061 243 T CA -0.711 61.350 62.100 -0.065 0.000 1.000 243 T CB 2.167 70.939 68.868 -0.160 0.000 1.103 243 T HN 0.084 nan 8.240 nan 0.000 0.486 244 Y N 1.286 121.442 120.300 -0.240 0.000 2.274 244 Y HA 0.523 5.076 4.550 0.004 0.000 0.323 244 Y C -1.296 174.345 175.900 -0.432 0.000 1.171 244 Y CA -0.959 56.993 58.100 -0.246 0.000 1.163 244 Y CB 1.368 39.776 38.460 -0.087 0.000 1.183 244 Y HN 0.850 nan 8.280 nan 0.000 0.424 245 R N 4.291 124.165 120.500 -1.043 0.000 2.412 245 R HA 0.587 4.930 4.340 0.004 0.000 0.304 245 R C -1.119 174.278 176.300 -1.505 0.000 1.066 245 R CA -0.756 54.505 56.100 -1.398 0.000 0.923 245 R CB 1.819 31.061 30.300 -1.764 0.000 1.156 245 R HN 0.510 nan 8.270 nan 0.000 0.513 246 S N 3.913 119.024 115.700 -0.982 0.000 2.557 246 S HA 0.522 4.994 4.470 0.004 0.000 0.291 246 S C -0.858 173.711 174.600 -0.051 0.000 1.116 246 S CA -0.761 57.108 58.200 -0.552 0.000 0.992 246 S CB 1.184 63.946 63.200 -0.730 0.000 1.028 246 S HN 0.610 nan 8.310 nan 0.000 0.484 247 I N 4.588 125.267 120.570 0.181 0.000 2.389 247 I HA 0.748 4.920 4.170 0.004 0.000 0.288 247 I C -0.463 175.727 176.117 0.120 0.000 0.999 247 I CA -0.599 60.813 61.300 0.188 0.000 1.129 247 I CB 1.221 39.366 38.000 0.241 0.000 1.288 247 I HN 0.817 nan 8.210 nan 0.000 0.444 248 A N 7.594 130.468 122.820 0.091 0.000 2.273 248 A HA 0.687 5.009 4.320 0.004 0.000 0.315 248 A C -1.157 176.471 177.584 0.073 0.000 1.256 248 A CA -0.447 51.633 52.037 0.071 0.000 0.851 248 A CB 1.098 20.126 19.000 0.045 0.000 1.172 248 A HN 0.472 nan 8.150 nan 0.000 0.508 249 V N 3.063 123.026 119.914 0.081 0.000 2.357 249 V HA 0.328 4.450 4.120 0.004 0.000 0.284 249 V C -0.327 175.799 176.094 0.053 0.000 1.018 249 V CA -0.357 61.993 62.300 0.083 0.000 0.841 249 V CB 0.968 32.874 31.823 0.139 0.000 0.991 249 V HN 0.981 nan 8.190 nan 0.000 0.437 250 D N 4.464 124.882 120.400 0.029 0.000 2.708 250 D HA -0.188 4.455 4.640 0.004 0.000 0.236 250 D C 1.355 177.670 176.300 0.024 0.000 1.146 250 D CA 1.906 55.918 54.000 0.021 0.000 0.662 250 D CB -1.103 39.712 40.800 0.025 0.000 1.059 250 D HN 1.381 nan 8.370 nan 0.000 0.428 251 G N -0.761 108.053 108.800 0.024 0.000 2.179 251 G HA2 -0.349 3.613 3.960 0.004 0.000 0.260 251 G HA3 -0.349 3.613 3.960 0.004 0.000 0.260 251 G C 0.064 174.985 174.900 0.034 0.000 0.977 251 G CA 0.473 45.588 45.100 0.025 0.000 0.641 251 G HN 0.505 nan 8.290 nan 0.000 0.533 252 E N 0.442 120.667 120.200 0.042 0.000 2.175 252 E HA 0.477 4.829 4.350 0.004 0.000 0.278 252 E C -0.301 176.334 176.600 0.059 0.000 0.969 252 E CA -0.650 55.779 56.400 0.048 0.000 0.796 252 E CB 1.441 31.171 29.700 0.049 0.000 1.104 252 E HN 0.296 nan 8.360 nan 0.000 0.395 253 E N 2.424 122.661 120.200 0.061 0.000 2.174 253 E HA 0.235 4.587 4.350 0.004 0.000 0.282 253 E C -1.530 175.115 176.600 0.075 0.000 0.992 253 E CA -0.612 55.830 56.400 0.070 0.000 0.803 253 E CB 1.115 30.860 29.700 0.075 0.000 1.090 253 E HN 0.131 nan 8.360 nan 0.000 0.396 254 V N 5.224 125.192 119.914 0.089 0.000 2.350 254 V HA 0.281 4.403 4.120 0.004 0.000 0.285 254 V C -0.321 175.841 176.094 0.113 0.000 1.014 254 V CA -0.859 61.509 62.300 0.113 0.000 0.831 254 V CB 1.374 33.275 31.823 0.130 0.000 1.000 254 V HN 0.699 nan 8.190 nan 0.000 0.433 255 E N 4.683 124.908 120.200 0.041 0.000 2.146 255 E HA 0.317 4.669 4.350 0.004 0.000 0.282 255 E C -0.570 176.003 176.600 -0.045 0.000 0.989 255 E CA -0.511 55.813 56.400 -0.128 0.000 0.799 255 E CB 1.382 31.018 29.700 -0.106 0.000 1.088 255 E HN 0.626 nan 8.360 nan 0.000 0.397 256 F N 1.909 121.759 119.950 -0.168 0.000 2.791 256 F HA 0.386 4.915 4.527 0.004 0.000 0.308 256 F C 1.085 176.871 175.800 -0.022 0.000 1.138 256 F CA -0.655 57.226 58.000 -0.198 0.000 1.294 256 F CB 0.224 38.930 39.000 -0.490 0.000 0.975 256 F HN 0.114 nan 8.300 nan 0.000 0.512 257 S N -0.212 115.419 115.700 -0.116 0.000 2.428 257 S HA -0.062 4.410 4.470 0.004 0.000 0.230 257 S C 0.703 175.420 174.600 0.195 0.000 1.014 257 S CA 0.492 58.663 58.200 -0.048 0.000 0.957 257 S CB -0.267 62.825 63.200 -0.180 0.000 0.784 257 S HN 0.505 nan 8.310 nan 0.000 0.499 258 E N 0.283 120.616 120.200 0.222 0.000 2.324 258 E HA 0.361 4.713 4.350 0.004 0.000 0.271 258 E C 1.001 177.749 176.600 0.247 0.000 1.028 258 E CA 0.321 56.842 56.400 0.201 0.000 0.890 258 E CB 0.500 30.291 29.700 0.153 0.000 1.004 258 E HN 0.338 nan 8.360 nan 0.000 0.431 259 G N 3.277 112.179 108.800 0.169 0.000 2.184 259 G HA2 -0.378 3.584 3.960 0.004 0.000 0.264 259 G HA3 -0.378 3.584 3.960 0.004 0.000 0.264 259 G C 0.615 175.619 174.900 0.173 0.000 0.975 259 G CA 0.404 45.566 45.100 0.103 0.000 0.642 259 G HN 0.663 nan 8.290 nan 0.000 0.536 260 F N 2.444 122.498 119.950 0.174 0.000 2.147 260 F HA -0.125 4.404 4.527 0.003 0.000 0.301 260 F C 2.729 178.627 175.800 0.163 0.000 1.084 260 F CA 2.972 61.095 58.000 0.204 0.000 1.268 260 F CB -0.166 38.935 39.000 0.169 0.000 1.009 260 F HN 0.384 nan 8.300 nan 0.000 0.486 261 T N -3.895 110.791 114.554 0.221 0.000 3.188 261 T HA 0.111 4.463 4.350 0.004 0.000 0.250 261 T C 0.515 175.241 174.700 0.044 0.000 1.077 261 T CA 0.483 62.656 62.100 0.123 0.000 0.967 261 T CB -0.328 68.654 68.868 0.191 0.000 1.006 261 T HN 0.224 nan 8.240 nan 0.000 0.552 262 D N 0.120 120.542 120.400 0.036 0.000 2.696 262 D HA 0.394 5.036 4.640 0.004 0.000 0.269 262 D C 0.648 176.949 176.300 0.001 0.000 1.319 262 D CA -0.061 53.946 54.000 0.013 0.000 0.826 262 D CB 0.284 41.093 40.800 0.014 0.000 1.086 262 D HN 0.319 nan 8.370 nan 0.000 0.481 263 L N -0.728 120.509 121.223 0.023 0.000 3.086 263 L HA 0.229 4.572 4.340 0.004 0.000 0.274 263 L C 1.168 178.057 176.870 0.032 0.000 1.184 263 L CA -0.055 54.788 54.840 0.005 0.000 1.002 263 L CB 0.252 42.285 42.059 -0.044 0.000 1.383 263 L HN 0.091 nan 8.230 nan 0.000 0.582 264 H N -0.220 118.793 119.070 -0.096 0.000 2.421 264 H HA -0.096 4.463 4.556 0.004 0.000 0.298 264 H C 2.165 177.463 175.328 -0.049 0.000 1.087 264 H CA 1.941 57.935 56.048 -0.091 0.000 1.330 264 H CB -0.036 29.591 29.762 -0.225 0.000 1.388 264 H HN 0.080 nan 8.280 nan 0.000 0.526 265 T N -0.151 114.407 114.554 0.007 0.000 2.821 265 T HA -0.151 4.201 4.350 0.004 0.000 0.267 265 T C 1.907 176.622 174.700 0.024 0.000 1.046 265 T CA 1.482 63.555 62.100 -0.045 0.000 1.139 265 T CB -0.050 68.777 68.868 -0.069 0.000 0.871 265 T HN 0.338 nan 8.240 nan 0.000 0.454 266 E N 1.092 121.300 120.200 0.013 0.000 2.110 266 E HA -0.098 4.254 4.350 0.004 0.000 0.193 266 E C 2.062 178.667 176.600 0.008 0.000 0.988 266 E CA 0.870 57.276 56.400 0.009 0.000 0.804 266 E CB -0.585 29.116 29.700 0.002 0.000 0.745 266 E HN 0.259 nan 8.360 nan 0.000 0.458 267 V N 0.183 120.108 119.914 0.018 0.000 2.332 267 V HA -0.295 3.827 4.120 0.004 0.000 0.248 267 V C 1.990 178.050 176.094 -0.057 0.000 1.055 267 V CA 2.184 64.477 62.300 -0.012 0.000 1.038 267 V CB -0.763 31.047 31.823 -0.022 0.000 0.651 267 V HN 0.372 nan 8.190 nan 0.000 0.450 268 Y N 0.009 120.227 120.300 -0.136 0.000 2.145 268 Y HA -0.219 4.333 4.550 0.004 0.000 0.286 268 Y C 2.849 178.663 175.900 -0.143 0.000 1.145 268 Y CA 2.097 60.114 58.100 -0.138 0.000 1.148 268 Y CB -0.191 38.194 38.460 -0.126 0.000 0.981 268 Y HN 0.050 nan 8.280 nan 0.000 0.507 269 R N 0.955 121.488 120.500 0.055 0.000 2.083 269 R HA -0.210 4.132 4.340 0.004 0.000 0.237 269 R C 2.022 178.261 176.300 -0.101 0.000 1.137 269 R CA 1.943 58.033 56.100 -0.017 0.000 0.951 269 R CB -0.178 30.118 30.300 -0.007 0.000 0.851 269 R HN 0.281 nan 8.270 nan 0.000 0.434 270 K N -0.681 119.632 120.400 -0.145 0.000 2.097 270 K HA -0.097 4.225 4.320 0.004 0.000 0.206 270 K C 2.037 178.431 176.600 -0.343 0.000 1.049 270 K CA 1.950 58.096 56.287 -0.235 0.000 0.933 270 K CB -0.101 32.216 32.500 -0.305 0.000 0.717 270 K HN 0.274 nan 8.250 nan 0.000 0.442 271 T N 1.955 116.270 114.554 -0.398 0.000 2.777 271 T HA -0.070 4.282 4.350 0.004 0.000 0.266 271 T C 1.812 176.254 174.700 -0.431 0.000 1.040 271 T CA 0.954 62.721 62.100 -0.554 0.000 1.141 271 T CB -0.080 68.461 68.868 -0.544 0.000 0.868 271 T HN 0.128 nan 8.240 nan 0.000 0.444 272 L N 0.541 121.590 121.223 -0.290 0.000 2.313 272 L HA 0.138 4.481 4.340 0.004 0.000 0.214 272 L C 2.560 179.353 176.870 -0.129 0.000 1.119 272 L CA 0.527 55.252 54.840 -0.191 0.000 0.809 272 L CB -0.427 41.564 42.059 -0.114 0.000 0.933 272 L HN 0.220 nan 8.230 nan 0.000 0.449 273 A N -0.445 122.287 122.820 -0.147 0.000 2.278 273 A HA 0.352 4.674 4.320 0.004 0.000 0.212 273 A C 1.642 179.154 177.584 -0.119 0.000 1.213 273 A CA 0.632 52.605 52.037 -0.107 0.000 0.840 273 A CB -0.296 18.650 19.000 -0.089 0.000 0.866 273 A HN 0.479 nan 8.150 nan 0.000 0.489 274 G N -0.648 108.046 108.800 -0.177 0.000 2.132 274 G HA2 -0.228 3.735 3.960 0.004 0.000 0.234 274 G HA3 -0.228 3.735 3.960 0.004 0.000 0.234 274 G C 0.126 174.921 174.900 -0.175 0.000 0.989 274 G CA 0.431 45.439 45.100 -0.152 0.000 0.676 274 G HN 0.589 nan 8.290 nan 0.000 0.522 275 E N 0.104 120.149 120.200 -0.259 0.000 2.685 275 E HA 0.395 4.747 4.350 0.004 0.000 0.208 275 E C 1.453 177.768 176.600 -0.475 0.000 0.996 275 E CA 0.009 56.258 56.400 -0.252 0.000 1.054 275 E CB 0.645 30.229 29.700 -0.193 0.000 1.075 275 E HN 0.500 nan 8.360 nan 0.000 0.460 276 G N 0.335 108.780 108.800 -0.592 0.000 2.616 276 G HA2 0.245 4.207 3.960 0.004 0.000 0.268 276 G HA3 0.245 4.207 3.960 0.004 0.000 0.268 276 G C -0.483 174.111 174.900 -0.509 0.000 1.213 276 G CA -0.509 44.103 45.100 -0.813 0.000 0.926 276 G HN 0.041 nan 8.290 nan 0.000 0.523 277 F N 0.747 120.748 119.950 0.086 0.000 2.350 277 F HA 0.505 5.034 4.527 0.003 0.000 0.365 277 F C 1.020 176.952 175.800 0.220 0.000 1.122 277 F CA -0.791 57.273 58.000 0.106 0.000 1.139 277 F CB 0.905 39.891 39.000 -0.024 0.000 1.220 277 F HN 0.536 nan 8.300 nan 0.000 0.499 278 G N 2.403 111.392 108.800 0.315 0.000 2.583 278 G HA2 0.412 4.374 3.960 0.004 0.000 0.280 278 G HA3 0.412 4.374 3.960 0.004 0.000 0.280 278 G C 0.933 175.861 174.900 0.047 0.000 1.376 278 G CA -0.810 44.348 45.100 0.097 0.000 1.043 278 G HN 0.596 nan 8.290 nan 0.000 0.538 279 L N -0.405 120.801 121.223 -0.028 0.000 2.012 279 L HA -0.115 4.227 4.340 0.004 0.000 0.210 279 L C 2.450 179.332 176.870 0.020 0.000 1.073 279 L CA 1.385 56.220 54.840 -0.007 0.000 0.748 279 L CB -0.331 41.712 42.059 -0.027 0.000 0.891 279 L HN 0.356 nan 8.230 nan 0.000 0.431 280 D N -0.150 120.268 120.400 0.029 0.000 2.144 280 D HA -0.169 4.474 4.640 0.004 0.000 0.199 280 D C 2.178 178.514 176.300 0.061 0.000 0.984 280 D CA 1.096 55.121 54.000 0.042 0.000 0.834 280 D CB -0.062 40.767 40.800 0.048 0.000 0.955 280 D HN 0.305 nan 8.370 nan 0.000 0.465 281 E N 0.463 120.717 120.200 0.090 0.000 2.072 281 E HA -0.006 4.346 4.350 0.004 0.000 0.191 281 E C 1.931 178.560 176.600 0.048 0.000 0.985 281 E CA 1.130 57.591 56.400 0.103 0.000 0.801 281 E CB -0.204 29.604 29.700 0.181 0.000 0.750 281 E HN 0.230 nan 8.360 nan 0.000 0.452 282 A N 0.361 123.205 122.820 0.040 0.000 2.123 282 A HA 0.251 4.573 4.320 0.004 0.000 0.214 282 A C 2.193 179.769 177.584 -0.013 0.000 1.152 282 A CA 0.984 53.021 52.037 0.001 0.000 0.728 282 A CB -0.320 18.690 19.000 0.017 0.000 0.814 282 A HN 0.243 nan 8.150 nan 0.000 0.464 283 A N 0.346 123.167 122.820 0.002 0.000 1.902 283 A HA -0.146 4.177 4.320 0.004 0.000 0.217 283 A C 1.942 179.511 177.584 -0.025 0.000 1.181 283 A CA 2.055 54.087 52.037 -0.008 0.000 0.623 283 A CB -0.416 18.587 19.000 0.004 0.000 0.818 283 A HN 0.507 nan 8.150 nan 0.000 0.443 284 E N 0.466 120.658 120.200 -0.013 0.000 2.077 284 E HA -0.086 4.266 4.350 0.004 0.000 0.193 284 E C 1.939 178.503 176.600 -0.061 0.000 0.989 284 E CA 1.741 58.127 56.400 -0.022 0.000 0.800 284 E CB -0.497 29.207 29.700 0.008 0.000 0.746 284 E HN 0.457 nan 8.360 nan 0.000 0.452 285 A N 0.215 122.998 122.820 -0.062 0.000 1.969 285 A HA -0.060 4.262 4.320 0.004 0.000 0.218 285 A C 2.315 179.796 177.584 -0.171 0.000 1.169 285 A CA 1.219 53.195 52.037 -0.102 0.000 0.635 285 A CB -0.595 18.362 19.000 -0.072 0.000 0.810 285 A HN 0.360 nan 8.150 nan 0.000 0.445 286 I N -0.933 119.557 120.570 -0.134 0.000 2.286 286 I HA -0.232 3.940 4.170 0.004 0.000 0.248 286 I C 2.660 178.671 176.117 -0.176 0.000 1.115 286 I CA 1.463 62.667 61.300 -0.160 0.000 1.392 286 I CB -0.234 37.701 38.000 -0.107 0.000 1.065 286 I HN 0.371 nan 8.210 nan 0.000 0.418 287 R N 0.767 121.190 120.500 -0.129 0.000 2.075 287 R HA -0.134 4.208 4.340 0.004 0.000 0.232 287 R C 2.268 178.462 176.300 -0.176 0.000 1.126 287 R CA 1.485 57.520 56.100 -0.110 0.000 0.963 287 R CB -0.124 30.138 30.300 -0.064 0.000 0.858 287 R HN 0.156 nan 8.270 nan 0.000 0.435 288 V N 1.178 120.944 119.914 -0.248 0.000 2.295 288 V HA -0.221 3.902 4.120 0.004 0.000 0.246 288 V C 2.538 178.300 176.094 -0.553 0.000 1.049 288 V CA 1.961 64.024 62.300 -0.395 0.000 1.024 288 V CB -0.812 30.705 31.823 -0.509 0.000 0.648 288 V HN 0.542 nan 8.190 nan 0.000 0.447 289 A N -0.036 122.434 122.820 -0.584 0.000 1.933 289 A HA -0.103 4.220 4.320 0.004 0.000 0.218 289 A C 2.406 179.753 177.584 -0.395 0.000 1.175 289 A CA 2.082 53.786 52.037 -0.555 0.000 0.628 289 A CB -0.745 17.999 19.000 -0.426 0.000 0.814 289 A HN 0.576 nan 8.150 nan 0.000 0.444 290 A N -0.266 122.345 122.820 -0.348 0.000 1.930 290 A HA -0.006 4.316 4.320 0.004 0.000 0.217 290 A C 2.144 179.636 177.584 -0.153 0.000 1.175 290 A CA 1.362 53.204 52.037 -0.325 0.000 0.627 290 A CB -0.584 18.271 19.000 -0.242 0.000 0.815 290 A HN 0.469 nan 8.150 nan 0.000 0.443 291 L N -0.650 120.493 121.223 -0.134 0.000 2.042 291 L HA -0.212 4.131 4.340 0.004 0.000 0.210 291 L C 2.437 179.258 176.870 -0.082 0.000 1.076 291 L CA 1.238 56.031 54.840 -0.079 0.000 0.749 291 L CB -0.531 41.468 42.059 -0.100 0.000 0.893 291 L HN 0.375 nan 8.230 nan 0.000 0.432 292 L N -0.680 120.450 121.223 -0.155 0.000 2.353 292 L HA -0.174 4.168 4.340 0.004 0.000 0.220 292 L C 2.663 179.499 176.870 -0.056 0.000 1.133 292 L CA 0.799 55.576 54.840 -0.106 0.000 0.798 292 L CB -0.403 41.547 42.059 -0.182 0.000 0.922 292 L HN 0.240 nan 8.230 nan 0.000 0.445 293 R N -0.554 119.902 120.500 -0.073 0.000 2.148 293 R HA -0.101 4.241 4.340 0.004 0.000 0.227 293 R C 1.805 178.120 176.300 0.025 0.000 1.103 293 R CA 1.798 57.883 56.100 -0.025 0.000 0.983 293 R CB -0.287 29.994 30.300 -0.032 0.000 0.874 293 R HN 0.463 nan 8.270 nan 0.000 0.451 294 T N -2.860 111.714 114.554 0.034 0.000 3.016 294 T HA 0.177 4.529 4.350 0.004 0.000 0.271 294 T C 0.335 175.055 174.700 0.033 0.000 0.968 294 T CA -0.542 61.585 62.100 0.045 0.000 0.891 294 T CB 0.159 69.065 68.868 0.064 0.000 1.149 294 T HN -0.060 nan 8.240 nan 0.000 0.524 295 L N 4.092 125.329 121.223 0.022 0.000 2.559 295 L HA 0.348 4.691 4.340 0.004 0.000 0.274 295 L C -2.466 174.424 176.870 0.032 0.000 1.205 295 L CA -1.529 53.324 54.840 0.023 0.000 0.907 295 L CB 0.017 42.082 42.059 0.010 0.000 1.153 295 L HN -0.038 nan 8.230 nan 0.000 0.490 296 P HA 0.098 nan 4.420 nan 0.000 0.268 296 P C -0.603 176.726 177.300 0.048 0.000 1.205 296 P CA -0.270 62.855 63.100 0.040 0.000 0.771 296 P CB 0.411 32.135 31.700 0.040 0.000 0.858 297 L N 1.800 123.052 121.223 0.049 0.000 2.525 297 L HA 0.099 4.441 4.340 0.004 0.000 0.278 297 L C 0.996 177.912 176.870 0.076 0.000 1.218 297 L CA 0.776 55.654 54.840 0.063 0.000 0.878 297 L CB -0.057 42.035 42.059 0.054 0.000 1.127 297 L HN 0.544 nan 8.230 nan 0.000 0.492 298 S N 1.929 117.700 115.700 0.118 0.000 2.634 298 S HA 0.507 4.979 4.470 0.004 0.000 0.296 298 S C -0.815 173.843 174.600 0.097 0.000 1.104 298 S CA -1.020 57.248 58.200 0.113 0.000 0.920 298 S CB 2.023 65.306 63.200 0.138 0.000 1.111 298 S HN 0.489 nan 8.310 nan 0.000 0.493 299 Q N 1.936 121.749 119.800 0.021 0.000 2.296 299 Q HA 0.515 4.857 4.340 0.004 0.000 0.257 299 Q C -2.501 173.404 176.000 -0.159 0.000 0.942 299 Q CA -1.824 53.943 55.803 -0.060 0.000 0.939 299 Q CB 0.863 29.577 28.738 -0.041 0.000 1.198 299 Q HN 0.558 nan 8.270 nan 0.000 0.429 300 P HA 0.099 nan 4.420 nan 0.000 0.275 300 P C -0.840 176.299 177.300 -0.270 0.000 1.227 300 P CA -0.313 62.454 63.100 -0.555 0.000 0.781 300 P CB 1.104 32.177 31.700 -1.046 0.000 0.906 301 S N 2.850 118.427 115.700 -0.204 0.000 2.584 301 S HA 0.150 4.622 4.470 0.004 0.000 0.270 301 S C -1.626 172.885 174.600 -0.149 0.000 1.346 301 S CA -0.760 57.352 58.200 -0.147 0.000 1.018 301 S CB -0.177 62.944 63.200 -0.131 0.000 0.899 301 S HN 0.260 nan 8.310 nan 0.000 0.542 302 P HA -0.142 nan 4.420 nan 0.000 0.218 302 P C 1.518 178.771 177.300 -0.079 0.000 1.148 302 P CA 1.247 64.298 63.100 -0.081 0.000 0.822 302 P CB -0.074 31.592 31.700 -0.057 0.000 0.784 303 E N -0.962 119.184 120.200 -0.090 0.000 2.347 303 E HA -0.104 4.248 4.350 0.004 0.000 0.196 303 E C 0.622 177.162 176.600 -0.101 0.000 1.008 303 E CA 1.006 57.360 56.400 -0.077 0.000 0.852 303 E CB -0.778 28.880 29.700 -0.070 0.000 0.783 303 E HN 0.246 nan 8.360 nan 0.000 0.505 304 N N 0.683 119.276 118.700 -0.178 0.000 2.205 304 N HA 0.051 4.793 4.740 0.004 0.000 0.201 304 N C -0.151 175.381 175.510 0.035 0.000 1.128 304 N CA -0.079 52.828 53.050 -0.238 0.000 0.867 304 N CB 0.569 38.675 38.487 -0.636 0.000 0.996 304 N HN 0.110 nan 8.380 nan 0.000 0.503 305 R N 1.397 121.888 120.500 -0.016 0.000 2.234 305 R HA 0.063 4.406 4.340 0.004 0.000 0.324 305 R C -0.230 176.131 176.300 0.102 0.000 1.054 305 R CA -0.411 55.704 56.100 0.026 0.000 0.912 305 R CB 0.331 30.597 30.300 -0.058 0.000 1.030 305 R HN 0.169 nan 8.270 nan 0.000 0.455 306 H N 6.135 125.252 119.070 0.078 0.000 2.972 306 H HA 0.011 4.569 4.556 0.004 0.000 0.343 306 H C -1.748 173.596 175.328 0.028 0.000 1.054 306 H CA -1.042 55.026 56.048 0.033 0.000 1.412 306 H CB 1.483 31.259 29.762 0.024 0.000 1.385 306 H HN 0.487 nan 8.280 nan 0.000 0.600 307 P HA -0.177 nan 4.420 nan 0.000 0.217 307 P C 1.294 178.751 177.300 0.262 0.000 1.148 307 P CA 1.097 64.180 63.100 -0.028 0.000 0.828 307 P CB -0.039 31.590 31.700 -0.119 0.000 0.783 308 F N -1.698 118.343 119.950 0.151 0.000 2.408 308 F HA -0.064 4.465 4.527 0.004 0.000 0.300 308 F C 1.779 177.588 175.800 0.016 0.000 1.090 308 F CA 0.463 58.426 58.000 -0.062 0.000 1.427 308 F CB -1.348 37.257 39.000 -0.659 0.000 1.070 308 F HN -0.115 nan 8.300 nan 0.000 0.549 309 L N -0.829 120.563 121.223 0.282 0.000 2.599 309 L HA 0.274 4.617 4.340 0.004 0.000 0.230 309 L C 1.277 178.216 176.870 0.115 0.000 1.141 309 L CA 0.614 55.570 54.840 0.193 0.000 0.877 309 L CB -1.122 41.041 42.059 0.174 0.000 1.009 309 L HN 0.208 nan 8.230 nan 0.000 0.447 310 G N 0.000 108.861 108.800 0.101 0.000 5.446 310 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 310 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 310 G CA 0.000 45.132 45.100 0.053 0.000 0.502 310 G HN 0.000 nan 8.290 nan 0.000 0.925