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 1yr8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVVFVGTAG SGKTTLTGEF GRYLEDNYKV AYVNLDTGVK ELPYEPSIDV DATA SEQUENCE REFVTVEEIM REGYGPNGAI VESYDRLMEK FNEYLNKILR LEKENDYVLI DATA SEQUENCE DTPGQMETFL FHEFGVRLME NLPYPLVVYI SDPEILKKPN DYcFVRFFAL DATA SEQUENCE LIDLRLGATT IPALNKVDLL SEEEKERHRK YFEDIDYLTA RLKLDPSMQG DATA SEQUENCE LMAYKMcSMM TEVLPPVRVL YLSAKTREGF EDLETLAYEH YCTCXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXAS 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 0.000 176.105 176.300 -0.326 0.000 1.140 1 M CA 0.000 55.001 55.300 -0.498 0.000 0.988 1 M CB 0.000 32.093 32.600 -0.846 0.000 1.302 2 I N 4.319 124.783 120.570 -0.176 0.000 2.474 2 I HA 0.689 4.859 4.170 -0.001 0.000 0.294 2 I C -0.847 175.226 176.117 -0.073 0.000 1.005 2 I CA -1.118 60.129 61.300 -0.089 0.000 1.113 2 I CB 2.128 40.095 38.000 -0.055 0.000 1.289 2 I HN 0.319 nan 8.210 nan 0.000 0.436 3 V N 6.404 126.286 119.914 -0.053 0.000 2.443 3 V HA 0.349 4.469 4.120 -0.001 0.000 0.293 3 V C -0.243 175.709 176.094 -0.237 0.000 1.021 3 V CA -0.707 61.495 62.300 -0.164 0.000 0.848 3 V CB 1.887 33.656 31.823 -0.091 0.000 0.998 3 V HN 0.409 nan 8.190 nan 0.000 0.424 4 V N 4.925 124.653 119.914 -0.309 0.000 2.370 4 V HA 0.476 4.596 4.120 -0.001 0.000 0.279 4 V C -0.489 175.366 176.094 -0.398 0.000 1.029 4 V CA -0.432 61.728 62.300 -0.234 0.000 0.870 4 V CB 1.081 32.838 31.823 -0.109 0.000 0.984 4 V HN 0.649 nan 8.190 nan 0.000 0.451 5 F N 3.961 123.835 119.950 -0.126 0.000 2.390 5 F HA 0.527 5.054 4.527 0.000 0.000 0.361 5 F C 0.270 175.984 175.800 -0.143 0.000 1.124 5 F CA -0.257 57.665 58.000 -0.129 0.000 1.149 5 F CB 1.399 40.333 39.000 -0.111 0.000 1.160 5 F HN 0.206 nan 8.300 nan 0.000 0.501 6 V N 2.579 122.509 119.914 0.026 0.000 2.628 6 V HA 0.969 5.088 4.120 -0.001 0.000 0.306 6 V C 0.107 176.282 176.094 0.134 0.000 1.045 6 V CA -0.659 61.660 62.300 0.031 0.000 0.905 6 V CB 1.665 33.511 31.823 0.039 0.000 0.997 6 V HN 0.908 nan 8.190 nan 0.000 0.436 7 G N 1.247 110.136 108.800 0.148 0.000 2.404 7 G HA2 0.428 4.387 3.960 -0.001 0.000 0.298 7 G HA3 0.428 4.387 3.960 -0.001 0.000 0.298 7 G C -1.088 173.896 174.900 0.139 0.000 1.577 7 G CA -0.410 44.760 45.100 0.117 0.000 0.847 7 G HN 0.637 nan 8.290 nan 0.000 0.598 8 T N 0.288 114.935 114.554 0.156 0.000 2.909 8 T HA 0.591 4.940 4.350 -0.001 0.000 0.286 8 T C 1.096 175.845 174.700 0.082 0.000 1.002 8 T CA 0.886 63.072 62.100 0.144 0.000 1.074 8 T CB 0.563 69.534 68.868 0.173 0.000 0.984 8 T HN 2.049 nan 8.240 nan 0.000 0.495 9 A N 2.662 125.528 122.820 0.077 0.000 2.407 9 A HA 0.313 4.632 4.320 -0.001 0.000 0.303 9 A C 1.548 179.157 177.584 0.040 0.000 0.910 9 A CA 0.952 53.022 52.037 0.055 0.000 1.219 9 A CB -1.505 17.529 19.000 0.057 0.000 0.726 9 A HN 2.047 nan 8.150 nan 0.000 0.375 10 G N 1.253 110.069 108.800 0.027 0.000 2.134 10 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.209 10 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.209 10 G C 0.886 175.789 174.900 0.005 0.000 0.993 10 G CA 0.732 45.842 45.100 0.016 0.000 0.669 10 G HN 2.204 nan 8.290 nan 0.000 0.519 11 S N -0.408 115.291 115.700 -0.001 0.000 2.548 11 S HA 0.432 4.902 4.470 -0.001 0.000 0.215 11 S C 2.007 176.589 174.600 -0.030 0.000 0.976 11 S CA 1.158 59.342 58.200 -0.026 0.000 0.908 11 S CB 0.402 63.573 63.200 -0.047 0.000 0.781 11 S HN 2.275 nan 8.310 nan 0.000 0.519 12 G N 2.572 111.361 108.800 -0.019 0.000 2.246 12 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.273 12 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.273 12 G C 0.453 175.327 174.900 -0.044 0.000 1.055 12 G CA 0.514 45.600 45.100 -0.022 0.000 0.851 12 G HN 0.796 nan 8.290 nan 0.000 0.500 13 K N -1.921 118.450 120.400 -0.048 0.000 2.400 13 K HA 0.249 4.569 4.320 -0.001 0.000 0.194 13 K C 1.973 178.503 176.600 -0.117 0.000 1.033 13 K CA 1.277 57.502 56.287 -0.103 0.000 1.021 13 K CB 0.038 32.515 32.500 -0.038 0.000 0.808 13 K HN 0.150 nan 8.250 nan 0.000 0.505 14 T N 0.746 115.287 114.554 -0.021 0.000 2.896 14 T HA -0.060 4.290 4.350 -0.001 0.000 0.263 14 T C 1.624 176.361 174.700 0.062 0.000 1.050 14 T CA 1.613 63.750 62.100 0.062 0.000 1.140 14 T CB -0.289 68.615 68.868 0.060 0.000 0.877 14 T HN 0.342 nan 8.240 nan 0.000 0.457 15 T N 2.443 117.001 114.554 0.006 0.000 2.821 15 T HA -0.004 4.345 4.350 -0.001 0.000 0.267 15 T C 1.857 176.560 174.700 0.005 0.000 1.046 15 T CA 0.678 62.787 62.100 0.015 0.000 1.139 15 T CB -0.354 68.518 68.868 0.006 0.000 0.871 15 T HN 0.094 nan 8.240 nan 0.000 0.454 16 L N 1.118 122.291 121.223 -0.084 0.000 2.005 16 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 16 L C 2.569 179.245 176.870 -0.323 0.000 1.072 16 L CA 1.864 56.595 54.840 -0.182 0.000 0.744 16 L CB -1.247 40.611 42.059 -0.335 0.000 0.895 16 L HN 0.154 nan 8.230 nan 0.000 0.433 17 T N -0.385 113.881 114.554 -0.480 0.000 2.665 17 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 17 T C 1.675 176.365 174.700 -0.016 0.000 1.035 17 T CA 1.421 63.278 62.100 -0.405 0.000 1.151 17 T CB -1.042 67.675 68.868 -0.252 0.000 0.862 17 T HN 0.623 nan 8.240 nan 0.000 0.438 18 G N 0.934 109.807 108.800 0.122 0.000 2.480 18 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 18 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 18 G C 1.490 176.492 174.900 0.169 0.000 1.200 18 G CA 1.237 46.463 45.100 0.210 0.000 0.782 18 G HN 0.499 nan 8.290 nan 0.000 0.554 19 E N -0.178 120.118 120.200 0.159 0.000 2.077 19 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 19 E C 2.031 178.804 176.600 0.290 0.000 0.989 19 E CA 0.709 57.264 56.400 0.258 0.000 0.800 19 E CB -0.495 29.408 29.700 0.338 0.000 0.746 19 E HN 0.322 nan 8.360 nan 0.000 0.452 20 F N 0.297 120.138 119.950 -0.181 0.000 2.269 20 F HA 0.020 4.546 4.527 -0.001 0.000 0.301 20 F C 1.854 177.558 175.800 -0.159 0.000 1.082 20 F CA 1.704 59.336 58.000 -0.614 0.000 1.360 20 F CB -0.617 37.883 39.000 -0.833 0.000 1.041 20 F HN 0.103 nan 8.300 nan 0.000 0.512 21 G N 0.965 109.722 108.800 -0.071 0.000 2.433 21 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 21 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 21 G C 1.776 176.651 174.900 -0.041 0.000 1.186 21 G CA 0.810 45.861 45.100 -0.080 0.000 0.779 21 G HN 0.363 nan 8.290 nan 0.000 0.543 22 R N -0.530 120.034 120.500 0.107 0.000 2.091 22 R HA -0.157 4.182 4.340 -0.001 0.000 0.238 22 R C 2.356 178.688 176.300 0.053 0.000 1.136 22 R CA 1.435 57.590 56.100 0.091 0.000 0.959 22 R CB -1.115 29.261 30.300 0.127 0.000 0.856 22 R HN 0.502 nan 8.270 nan 0.000 0.437 23 Y N 2.307 122.611 120.300 0.007 0.000 2.151 23 Y HA -0.210 4.339 4.550 -0.001 0.000 0.284 23 Y C 2.066 177.885 175.900 -0.135 0.000 1.166 23 Y CA 1.528 59.644 58.100 0.027 0.000 1.163 23 Y CB -0.323 38.296 38.460 0.266 0.000 0.974 23 Y HN -0.059 nan 8.280 nan 0.000 0.511 24 L N -0.095 120.834 121.223 -0.491 0.000 2.156 24 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 24 L C 2.210 178.959 176.870 -0.203 0.000 1.095 24 L CA 1.287 55.816 54.840 -0.518 0.000 0.770 24 L CB -0.542 41.014 42.059 -0.839 0.000 0.914 24 L HN 0.215 nan 8.230 nan 0.000 0.439 25 E N 0.092 120.201 120.200 -0.152 0.000 2.455 25 E HA -0.220 4.130 4.350 -0.001 0.000 0.202 25 E C 1.098 177.663 176.600 -0.058 0.000 1.045 25 E CA 0.573 56.942 56.400 -0.053 0.000 0.872 25 E CB 0.064 29.768 29.700 0.006 0.000 0.792 25 E HN 0.447 nan 8.360 nan 0.000 0.542 26 D N -0.045 120.286 120.400 -0.114 0.000 2.240 26 D HA -0.015 4.625 4.640 -0.001 0.000 0.206 26 D C 0.716 176.919 176.300 -0.162 0.000 0.963 26 D CA 0.692 54.618 54.000 -0.124 0.000 0.863 26 D CB 0.214 40.923 40.800 -0.151 0.000 0.973 26 D HN 0.063 nan 8.370 nan 0.000 0.501 27 N N -0.628 117.936 118.700 -0.227 0.000 2.365 27 N HA 0.111 4.850 4.740 -0.001 0.000 0.257 27 N C -1.064 174.023 175.510 -0.705 0.000 1.287 27 N CA -0.122 52.657 53.050 -0.452 0.000 0.882 27 N CB 1.033 39.165 38.487 -0.592 0.000 1.250 27 N HN 0.145 nan 8.380 nan 0.000 0.507 28 Y N -0.756 119.492 120.300 -0.088 0.000 2.573 28 Y HA 0.243 4.792 4.550 -0.001 0.000 0.328 28 Y C -0.236 175.638 175.900 -0.043 0.000 1.170 28 Y CA -1.046 57.030 58.100 -0.039 0.000 1.078 28 Y CB 1.576 40.024 38.460 -0.019 0.000 1.341 28 Y HN -0.367 nan 8.280 nan 0.000 0.459 29 K N 2.152 122.646 120.400 0.157 0.000 2.172 29 K HA 0.716 5.036 4.320 -0.001 0.000 0.276 29 K C -1.392 175.242 176.600 0.057 0.000 1.013 29 K CA -0.329 56.002 56.287 0.074 0.000 0.913 29 K CB 1.460 33.990 32.500 0.051 0.000 1.055 29 K HN 0.526 nan 8.250 nan 0.000 0.461 30 V N 1.966 121.869 119.914 -0.018 0.000 2.760 30 V HA 0.563 4.683 4.120 -0.001 0.000 0.309 30 V C -0.713 175.248 176.094 -0.222 0.000 1.077 30 V CA -1.068 61.143 62.300 -0.148 0.000 0.910 30 V CB 1.826 33.471 31.823 -0.296 0.000 1.008 30 V HN 0.885 nan 8.190 nan 0.000 0.424 31 A N 3.632 126.284 122.820 -0.280 0.000 2.374 31 A HA 0.929 5.249 4.320 -0.001 0.000 0.317 31 A C -1.736 175.625 177.584 -0.372 0.000 1.094 31 A CA -0.479 51.437 52.037 -0.202 0.000 0.765 31 A CB 1.216 20.180 19.000 -0.060 0.000 1.268 31 A HN 0.736 nan 8.150 nan 0.000 0.438 32 Y N 0.526 120.804 120.300 -0.038 0.000 2.376 32 Y HA 0.531 5.081 4.550 -0.000 0.000 0.340 32 Y C -0.194 175.691 175.900 -0.025 0.000 0.965 32 Y CA -0.699 57.316 58.100 -0.141 0.000 1.078 32 Y CB 2.345 40.639 38.460 -0.277 0.000 1.193 32 Y HN 0.364 nan 8.280 nan 0.000 0.452 33 V N 4.035 124.015 119.914 0.109 0.000 2.407 33 V HA 0.270 4.390 4.120 -0.001 0.000 0.291 33 V C -0.557 175.637 176.094 0.167 0.000 1.018 33 V CA -1.111 61.271 62.300 0.136 0.000 0.842 33 V CB 1.503 33.383 31.823 0.095 0.000 0.996 33 V HN 0.828 nan 8.190 nan 0.000 0.426 34 N N 5.137 123.967 118.700 0.215 0.000 2.437 34 N HA 0.390 5.130 4.740 -0.001 0.000 0.259 34 N C 0.074 175.664 175.510 0.132 0.000 0.983 34 N CA -0.526 52.650 53.050 0.211 0.000 0.937 34 N CB 1.598 40.232 38.487 0.245 0.000 1.122 34 N HN 0.664 nan 8.380 nan 0.000 0.499 35 L N 1.393 122.703 121.223 0.145 0.000 2.693 35 L HA 0.205 4.544 4.340 -0.001 0.000 0.235 35 L C 0.312 177.319 176.870 0.229 0.000 1.127 35 L CA -0.095 54.859 54.840 0.191 0.000 0.914 35 L CB -0.029 42.214 42.059 0.306 0.000 1.193 35 L HN 0.497 nan 8.230 nan 0.000 0.502 36 D N 0.684 121.185 120.400 0.169 0.000 2.295 36 D HA 0.054 4.693 4.640 -0.001 0.000 0.248 36 D C 1.251 177.610 176.300 0.098 0.000 1.154 36 D CA 0.016 54.127 54.000 0.185 0.000 0.857 36 D CB 1.665 42.541 40.800 0.126 0.000 1.117 36 D HN 0.067 nan 8.370 nan 0.000 0.468 37 T N 0.020 114.620 114.554 0.076 0.000 3.100 37 T HA 0.172 4.522 4.350 -0.001 0.000 0.253 37 T C 1.362 176.046 174.700 -0.026 0.000 1.118 37 T CA 0.279 62.333 62.100 -0.077 0.000 1.058 37 T CB 0.343 69.025 68.868 -0.311 0.000 0.953 37 T HN 0.335 nan 8.240 nan 0.000 0.515 38 G N 0.407 109.228 108.800 0.034 0.000 3.274 38 G HA2 0.380 4.340 3.960 -0.001 0.000 0.250 38 G HA3 0.380 4.340 3.960 -0.001 0.000 0.250 38 G C 0.043 174.956 174.900 0.021 0.000 1.024 38 G CA -0.192 44.923 45.100 0.025 0.000 0.840 38 G HN 0.447 nan 8.290 nan 0.000 0.522 39 V N 1.721 121.649 119.914 0.023 0.000 2.555 39 V HA 0.227 4.346 4.120 -0.001 0.000 0.286 39 V C 1.189 177.273 176.094 -0.016 0.000 1.044 39 V CA -0.173 62.131 62.300 0.006 0.000 1.026 39 V CB 0.961 32.790 31.823 0.009 0.000 0.981 39 V HN 0.367 nan 8.190 nan 0.000 0.480 40 K N 3.909 124.295 120.400 -0.023 0.000 1.987 40 K HA -0.010 4.310 4.320 -0.001 0.000 0.222 40 K C 0.390 176.958 176.600 -0.053 0.000 1.029 40 K CA 0.929 57.196 56.287 -0.032 0.000 1.011 40 K CB -0.024 32.459 32.500 -0.028 0.000 0.769 40 K HN 0.686 nan 8.250 nan 0.000 0.444 41 E N 0.102 120.262 120.200 -0.066 0.000 2.280 41 E HA 0.406 4.756 4.350 -0.001 0.000 0.264 41 E C -0.972 175.537 176.600 -0.152 0.000 1.064 41 E CA -0.253 56.088 56.400 -0.099 0.000 0.900 41 E CB 0.983 30.632 29.700 -0.085 0.000 1.123 41 E HN 0.125 nan 8.360 nan 0.000 0.418 42 L N 2.380 123.461 121.223 -0.238 0.000 2.422 42 L HA 0.419 4.759 4.340 -0.001 0.000 0.264 42 L C -1.967 174.631 176.870 -0.453 0.000 0.984 42 L CA -1.627 52.945 54.840 -0.447 0.000 0.819 42 L CB 2.263 43.920 42.059 -0.669 0.000 1.330 42 L HN 0.541 nan 8.230 nan 0.000 0.410 43 P HA 0.144 nan 4.420 nan 0.000 0.258 43 P C -1.211 175.958 177.300 -0.219 0.000 1.416 43 P CA 0.216 63.172 63.100 -0.240 0.000 0.927 43 P CB -0.132 31.512 31.700 -0.093 0.000 1.444 44 Y N -2.649 117.514 120.300 -0.228 0.000 2.715 44 Y HA 0.618 5.168 4.550 -0.000 0.000 0.331 44 Y C -0.335 175.365 175.900 -0.333 0.000 1.197 44 Y CA -2.145 55.695 58.100 -0.433 0.000 1.079 44 Y CB 0.594 38.515 38.460 -0.899 0.000 1.298 44 Y HN -0.230 nan 8.280 nan 0.000 0.477 45 E N 3.204 123.339 120.200 -0.107 0.000 2.046 45 E HA 0.393 4.743 4.350 -0.001 0.000 0.279 45 E C -2.729 173.986 176.600 0.193 0.000 0.989 45 E CA -2.227 54.190 56.400 0.028 0.000 0.798 45 E CB 0.942 30.663 29.700 0.036 0.000 1.086 45 E HN 0.418 nan 8.360 nan 0.000 0.399 46 P HA 0.157 nan 4.420 nan 0.000 0.287 46 P C -0.037 177.392 177.300 0.214 0.000 1.281 46 P CA -0.371 62.908 63.100 0.299 0.000 0.781 46 P CB 1.792 33.649 31.700 0.263 0.000 0.903 47 S N 2.399 118.232 115.700 0.220 0.000 2.387 47 S HA 0.061 4.530 4.470 -0.001 0.000 0.226 47 S C 0.992 175.687 174.600 0.158 0.000 1.026 47 S CA 0.835 59.132 58.200 0.161 0.000 0.972 47 S CB -0.312 62.970 63.200 0.136 0.000 0.814 47 S HN 0.458 nan 8.310 nan 0.000 0.477 48 I N 1.586 122.264 120.570 0.180 0.000 2.466 48 I HA 0.404 4.574 4.170 -0.001 0.000 0.289 48 I C -1.432 174.792 176.117 0.179 0.000 1.026 48 I CA -0.605 60.814 61.300 0.198 0.000 1.078 48 I CB 2.048 40.176 38.000 0.214 0.000 1.249 48 I HN -0.076 nan 8.210 nan 0.000 0.429 49 D N 5.473 125.976 120.400 0.170 0.000 2.402 49 D HA 0.167 4.807 4.640 -0.001 0.000 0.252 49 D C 0.597 176.962 176.300 0.109 0.000 1.294 49 D CA -0.498 53.577 54.000 0.125 0.000 0.948 49 D CB 2.093 42.960 40.800 0.113 0.000 1.202 49 D HN 0.359 nan 8.370 nan 0.000 0.561 50 V N 2.739 122.664 119.914 0.018 0.000 3.241 50 V HA -0.044 4.076 4.120 -0.001 0.000 0.269 50 V C 1.775 177.900 176.094 0.052 0.000 1.151 50 V CA 0.962 63.249 62.300 -0.022 0.000 1.158 50 V CB -0.639 31.044 31.823 -0.232 0.000 0.764 50 V HN 0.369 nan 8.190 nan 0.000 0.508 51 R N 0.373 120.893 120.500 0.032 0.000 2.189 51 R HA -0.012 4.328 4.340 -0.001 0.000 0.218 51 R C 2.269 178.590 176.300 0.034 0.000 1.074 51 R CA 1.339 57.442 56.100 0.005 0.000 0.991 51 R CB -0.272 30.025 30.300 -0.006 0.000 0.883 51 R HN 0.654 nan 8.270 nan 0.000 0.457 52 E N 0.235 120.488 120.200 0.089 0.000 2.070 52 E HA -0.243 4.107 4.350 -0.001 0.000 0.197 52 E C 1.565 178.248 176.600 0.137 0.000 1.004 52 E CA 1.450 57.915 56.400 0.108 0.000 0.805 52 E CB -0.170 29.616 29.700 0.144 0.000 0.744 52 E HN 0.263 nan 8.360 nan 0.000 0.451 53 F N 0.332 120.311 119.950 0.048 0.000 2.335 53 F HA 0.153 4.679 4.527 -0.001 0.000 0.296 53 F C 0.465 176.254 175.800 -0.018 0.000 1.091 53 F CA 0.426 58.449 58.000 0.039 0.000 1.399 53 F CB 0.854 39.921 39.000 0.112 0.000 1.067 53 F HN -0.217 nan 8.300 nan 0.000 0.520 54 V N 0.246 120.065 119.914 -0.159 0.000 2.966 54 V HA 0.394 4.513 4.120 -0.001 0.000 0.288 54 V C -1.043 174.943 176.094 -0.181 0.000 1.380 54 V CA 0.034 62.160 62.300 -0.290 0.000 0.966 54 V CB 1.684 33.242 31.823 -0.441 0.000 1.115 54 V HN 0.322 nan 8.190 nan 0.000 0.436 55 T N 2.611 117.067 114.554 -0.162 0.000 2.908 55 T HA 0.552 4.902 4.350 -0.001 0.000 0.290 55 T C 0.878 175.506 174.700 -0.121 0.000 1.034 55 T CA 0.037 62.065 62.100 -0.120 0.000 1.010 55 T CB 1.723 70.544 68.868 -0.077 0.000 1.068 55 T HN 0.621 nan 8.240 nan 0.000 0.481 56 V N 2.012 121.870 119.914 -0.094 0.000 2.469 56 V HA -0.123 3.997 4.120 -0.001 0.000 0.251 56 V C 2.532 178.598 176.094 -0.046 0.000 1.064 56 V CA 2.170 64.427 62.300 -0.070 0.000 1.066 56 V CB -0.962 30.847 31.823 -0.023 0.000 0.667 56 V HN 0.916 nan 8.190 nan 0.000 0.461 57 E N -0.021 120.158 120.200 -0.036 0.000 2.028 57 E HA -0.158 4.191 4.350 -0.001 0.000 0.190 57 E C 2.210 178.799 176.600 -0.019 0.000 0.984 57 E CA 1.084 57.473 56.400 -0.018 0.000 0.800 57 E CB -0.283 29.408 29.700 -0.016 0.000 0.758 57 E HN 0.621 nan 8.360 nan 0.000 0.448 58 E N 0.303 120.479 120.200 -0.039 0.000 2.136 58 E HA -0.251 4.098 4.350 -0.001 0.000 0.202 58 E C 1.993 178.579 176.600 -0.024 0.000 1.019 58 E CA 1.273 57.648 56.400 -0.042 0.000 0.819 58 E CB -0.245 29.408 29.700 -0.079 0.000 0.739 58 E HN 0.330 nan 8.360 nan 0.000 0.458 59 I N 0.153 120.700 120.570 -0.038 0.000 2.406 59 I HA -0.226 3.943 4.170 -0.001 0.000 0.249 59 I C 2.449 178.638 176.117 0.120 0.000 1.122 59 I CA 0.754 62.047 61.300 -0.012 0.000 1.431 59 I CB -0.212 37.694 38.000 -0.158 0.000 1.087 59 I HN 0.165 nan 8.210 nan 0.000 0.424 60 M N 0.214 119.860 119.600 0.076 0.000 2.132 60 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 60 M C 1.786 178.132 176.300 0.078 0.000 1.065 60 M CA 1.534 56.896 55.300 0.103 0.000 1.122 60 M CB -0.521 32.114 32.600 0.058 0.000 1.365 60 M HN 0.083 nan 8.290 nan 0.000 0.411 61 R N 1.324 121.851 120.500 0.045 0.000 2.400 61 R HA -0.137 4.202 4.340 -0.001 0.000 0.207 61 R C 0.944 177.267 176.300 0.038 0.000 1.192 61 R CA 0.750 56.867 56.100 0.029 0.000 1.181 61 R CB -0.544 29.762 30.300 0.010 0.000 0.947 61 R HN 0.581 nan 8.270 nan 0.000 0.479 62 E N -2.188 118.057 120.200 0.075 0.000 2.712 62 E HA 0.110 4.459 4.350 -0.001 0.000 0.221 62 E C 0.662 177.273 176.600 0.018 0.000 0.943 62 E CA 0.341 56.783 56.400 0.069 0.000 1.259 62 E CB 0.993 30.762 29.700 0.116 0.000 1.167 62 E HN 0.091 nan 8.360 nan 0.000 0.569 63 G N 0.379 109.189 108.800 0.017 0.000 2.183 63 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.168 63 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.168 63 G C -0.626 174.180 174.900 -0.158 0.000 1.008 63 G CA -0.293 44.750 45.100 -0.094 0.000 0.677 63 G HN 0.163 nan 8.290 nan 0.000 0.498 64 Y N 1.217 121.517 120.300 -0.001 0.000 2.308 64 Y HA 0.517 5.067 4.550 -0.001 0.000 0.329 64 Y C 1.405 177.309 175.900 0.007 0.000 1.111 64 Y CA 0.230 58.333 58.100 0.005 0.000 1.179 64 Y CB 1.408 39.872 38.460 0.006 0.000 1.201 64 Y HN 0.247 nan 8.280 nan 0.000 0.483 65 G N 4.047 112.937 108.800 0.150 0.000 2.432 65 G HA2 0.130 4.089 3.960 -0.001 0.000 0.239 65 G HA3 0.130 4.089 3.960 -0.001 0.000 0.239 65 G C -1.841 173.129 174.900 0.116 0.000 1.291 65 G CA -0.982 44.179 45.100 0.101 0.000 0.863 65 G HN 0.465 nan 8.290 nan 0.000 0.560 66 P HA -0.188 nan 4.420 nan 0.000 0.216 66 P C 1.754 179.094 177.300 0.067 0.000 1.157 66 P CA 1.202 64.342 63.100 0.066 0.000 0.880 66 P CB 0.176 31.906 31.700 0.049 0.000 0.791 67 N N -0.869 117.871 118.700 0.066 0.000 2.223 67 N HA -0.089 4.651 4.740 -0.001 0.000 0.185 67 N C 1.888 177.443 175.510 0.076 0.000 1.016 67 N CA 1.620 54.709 53.050 0.064 0.000 0.863 67 N CB -0.768 37.750 38.487 0.052 0.000 0.983 67 N HN 0.226 nan 8.380 nan 0.000 0.429 68 G N 0.097 108.958 108.800 0.102 0.000 2.712 68 G HA2 0.114 4.073 3.960 -0.001 0.000 0.212 68 G HA3 0.114 4.073 3.960 -0.001 0.000 0.212 68 G C 1.449 176.370 174.900 0.035 0.000 1.142 68 G CA 0.618 45.797 45.100 0.133 0.000 0.789 68 G HN 0.365 nan 8.290 nan 0.000 0.535 69 A N 0.535 123.360 122.820 0.009 0.000 2.044 69 A HA 0.308 4.628 4.320 -0.001 0.000 0.213 69 A C 2.172 179.702 177.584 -0.090 0.000 1.169 69 A CA 0.333 52.293 52.037 -0.129 0.000 0.724 69 A CB -0.011 18.976 19.000 -0.022 0.000 0.840 69 A HN 0.224 nan 8.150 nan 0.000 0.463 70 I N 0.609 121.191 120.570 0.020 0.000 2.163 70 I HA -0.154 4.016 4.170 -0.001 0.000 0.240 70 I C 2.455 178.687 176.117 0.191 0.000 1.081 70 I CA 1.379 62.753 61.300 0.125 0.000 1.353 70 I CB -1.637 36.457 38.000 0.157 0.000 1.054 70 I HN 0.172 nan 8.210 nan 0.000 0.407 71 V N 1.138 121.127 119.914 0.124 0.000 2.392 71 V HA -0.243 3.877 4.120 -0.001 0.000 0.249 71 V C 2.510 178.650 176.094 0.078 0.000 1.059 71 V CA 2.143 64.530 62.300 0.145 0.000 1.051 71 V CB -1.050 30.846 31.823 0.122 0.000 0.658 71 V HN 0.359 nan 8.190 nan 0.000 0.455 72 E N 1.474 121.632 120.200 -0.069 0.000 2.230 72 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 72 E C 2.220 178.699 176.600 -0.201 0.000 0.987 72 E CA 1.204 57.491 56.400 -0.188 0.000 0.841 72 E CB -0.316 29.057 29.700 -0.545 0.000 0.783 72 E HN 0.762 nan 8.360 nan 0.000 0.481 73 S N -0.871 114.691 115.700 -0.230 0.000 2.387 73 S HA -0.141 4.329 4.470 -0.001 0.000 0.226 73 S C 1.824 176.121 174.600 -0.505 0.000 1.026 73 S CA 0.848 58.830 58.200 -0.364 0.000 0.972 73 S CB -0.733 62.203 63.200 -0.441 0.000 0.814 73 S HN 0.345 nan 8.310 nan 0.000 0.477 74 Y N 2.312 122.443 120.300 -0.282 0.000 2.395 74 Y HA 0.080 4.630 4.550 -0.001 0.000 0.293 74 Y C 2.325 177.982 175.900 -0.405 0.000 1.123 74 Y CA 0.793 58.566 58.100 -0.545 0.000 1.227 74 Y CB -0.350 37.586 38.460 -0.873 0.000 1.012 74 Y HN 0.239 nan 8.280 nan 0.000 0.552 75 D N -0.038 120.382 120.400 0.033 0.000 2.144 75 D HA -0.119 4.521 4.640 -0.001 0.000 0.200 75 D C 2.015 178.407 176.300 0.153 0.000 0.978 75 D CA 1.093 55.249 54.000 0.260 0.000 0.833 75 D CB -0.127 40.803 40.800 0.215 0.000 0.961 75 D HN 0.364 nan 8.370 nan 0.000 0.470 76 R N -0.030 120.514 120.500 0.073 0.000 2.115 76 R HA -0.031 4.309 4.340 -0.001 0.000 0.226 76 R C 2.136 178.622 176.300 0.310 0.000 1.100 76 R CA 0.106 56.309 56.100 0.172 0.000 0.980 76 R CB -0.156 30.193 30.300 0.083 0.000 0.875 76 R HN 0.092 nan 8.270 nan 0.000 0.445 77 L N 0.703 121.986 121.223 0.100 0.000 2.042 77 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 77 L C 2.279 179.194 176.870 0.076 0.000 1.076 77 L CA 1.639 56.430 54.840 -0.083 0.000 0.749 77 L CB -0.542 41.085 42.059 -0.720 0.000 0.893 77 L HN 0.118 nan 8.230 nan 0.000 0.432 78 M N -0.369 119.366 119.600 0.225 0.000 2.346 78 M HA -0.213 4.267 4.480 -0.001 0.000 0.263 78 M C 1.952 178.439 176.300 0.312 0.000 1.064 78 M CA 1.470 57.029 55.300 0.433 0.000 1.083 78 M CB -0.409 32.409 32.600 0.363 0.000 1.399 78 M HN 0.348 nan 8.290 nan 0.000 0.435 79 E N -0.688 119.630 120.200 0.196 0.000 2.265 79 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 79 E C 0.798 177.426 176.600 0.045 0.000 0.996 79 E CA 0.725 57.200 56.400 0.125 0.000 0.832 79 E CB -0.106 29.672 29.700 0.131 0.000 0.756 79 E HN 0.380 nan 8.360 nan 0.000 0.491 80 K N 0.255 120.649 120.400 -0.010 0.000 2.498 80 K HA 0.089 4.408 4.320 -0.001 0.000 0.207 80 K C 0.848 177.544 176.600 0.160 0.000 1.033 80 K CA -0.292 55.925 56.287 -0.116 0.000 1.138 80 K CB 0.002 32.203 32.500 -0.498 0.000 0.860 80 K HN 0.062 nan 8.250 nan 0.000 0.490 81 F N 2.940 123.015 119.950 0.208 0.000 2.027 81 F HA -0.344 4.182 4.527 -0.001 0.000 0.297 81 F C 1.919 177.806 175.800 0.144 0.000 1.129 81 F CA 2.177 60.352 58.000 0.293 0.000 1.195 81 F CB -0.383 38.744 39.000 0.211 0.000 0.960 81 F HN 0.197 nan 8.300 nan 0.000 0.485 82 N N 0.025 118.679 118.700 -0.077 0.000 2.120 82 N HA -0.223 4.517 4.740 -0.001 0.000 0.188 82 N C 1.992 177.373 175.510 -0.215 0.000 1.024 82 N CA 1.557 54.467 53.050 -0.233 0.000 0.852 82 N CB -0.415 38.050 38.487 -0.037 0.000 1.003 82 N HN 0.576 nan 8.380 nan 0.000 0.424 83 E N -1.056 119.039 120.200 -0.175 0.000 2.038 83 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 83 E C 1.428 177.896 176.600 -0.221 0.000 1.000 83 E CA 1.343 57.604 56.400 -0.233 0.000 0.803 83 E CB -0.175 29.315 29.700 -0.351 0.000 0.750 83 E HN 0.508 nan 8.360 nan 0.000 0.448 84 Y N 0.149 120.397 120.300 -0.087 0.000 2.224 84 Y HA -0.194 4.356 4.550 -0.001 0.000 0.289 84 Y C 2.158 177.975 175.900 -0.137 0.000 1.146 84 Y CA 0.855 58.931 58.100 -0.040 0.000 1.182 84 Y CB -0.488 38.054 38.460 0.138 0.000 0.983 84 Y HN 0.169 nan 8.280 nan 0.000 0.524 85 L N 0.557 121.678 121.223 -0.170 0.000 1.989 85 L HA -0.261 4.079 4.340 -0.001 0.000 0.211 85 L C 1.618 178.406 176.870 -0.137 0.000 1.071 85 L CA 2.066 56.752 54.840 -0.255 0.000 0.749 85 L CB -1.045 40.717 42.059 -0.495 0.000 0.890 85 L HN 0.170 nan 8.230 nan 0.000 0.431 86 N N -1.148 117.473 118.700 -0.132 0.000 2.244 86 N HA -0.141 4.598 4.740 -0.001 0.000 0.183 86 N C 1.664 177.145 175.510 -0.048 0.000 1.016 86 N CA 0.947 53.946 53.050 -0.086 0.000 0.866 86 N CB -0.062 38.373 38.487 -0.087 0.000 0.980 86 N HN 0.317 nan 8.380 nan 0.000 0.430 87 K N 0.764 121.145 120.400 -0.031 0.000 2.032 87 K HA -0.108 4.211 4.320 -0.001 0.000 0.209 87 K C 1.846 178.462 176.600 0.026 0.000 1.048 87 K CA 1.087 57.382 56.287 0.012 0.000 0.927 87 K CB -0.275 32.261 32.500 0.060 0.000 0.712 87 K HN 0.237 nan 8.250 nan 0.000 0.441 88 I N 1.240 121.829 120.570 0.031 0.000 2.286 88 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 88 I C 2.194 178.305 176.117 -0.010 0.000 1.115 88 I CA 1.070 62.381 61.300 0.019 0.000 1.392 88 I CB -0.195 37.812 38.000 0.012 0.000 1.065 88 I HN 0.138 nan 8.210 nan 0.000 0.418 89 L N -0.082 121.125 121.223 -0.027 0.000 2.201 89 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 89 L C 2.722 179.579 176.870 -0.023 0.000 1.105 89 L CA 0.988 55.809 54.840 -0.032 0.000 0.775 89 L CB -0.436 41.597 42.059 -0.043 0.000 0.913 89 L HN 0.179 nan 8.230 nan 0.000 0.440 90 R N -0.059 120.432 120.500 -0.016 0.000 2.057 90 R HA -0.077 4.263 4.340 -0.001 0.000 0.229 90 R C 2.319 178.615 176.300 -0.007 0.000 1.136 90 R CA 1.076 57.170 56.100 -0.010 0.000 0.952 90 R CB -0.326 29.970 30.300 -0.006 0.000 0.848 90 R HN 0.282 nan 8.270 nan 0.000 0.430 91 L N 0.879 122.101 121.223 -0.001 0.000 2.043 91 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 91 L C 2.665 179.523 176.870 -0.021 0.000 1.075 91 L CA 1.306 56.145 54.840 -0.002 0.000 0.752 91 L CB -0.538 41.526 42.059 0.009 0.000 0.891 91 L HN 0.287 nan 8.230 nan 0.000 0.432 92 E N 1.177 121.360 120.200 -0.028 0.000 2.097 92 E HA -0.256 4.093 4.350 -0.001 0.000 0.196 92 E C 1.643 178.210 176.600 -0.054 0.000 1.000 92 E CA 1.717 58.088 56.400 -0.050 0.000 0.804 92 E CB 0.052 29.724 29.700 -0.046 0.000 0.740 92 E HN 0.571 nan 8.360 nan 0.000 0.454 93 K N -0.420 119.960 120.400 -0.033 0.000 2.455 93 K HA 0.166 4.485 4.320 -0.001 0.000 0.206 93 K C 0.654 177.245 176.600 -0.015 0.000 1.027 93 K CA -0.023 56.248 56.287 -0.026 0.000 1.113 93 K CB 0.406 32.898 32.500 -0.014 0.000 0.850 93 K HN -0.091 nan 8.250 nan 0.000 0.503 94 E N 0.851 121.042 120.200 -0.014 0.000 2.476 94 E HA 0.151 4.501 4.350 -0.001 0.000 0.196 94 E C -0.568 176.029 176.600 -0.005 0.000 1.029 94 E CA -0.143 56.255 56.400 -0.005 0.000 0.896 94 E CB 0.402 30.103 29.700 0.002 0.000 1.012 94 E HN 0.349 nan 8.360 nan 0.000 0.475 95 N N -0.475 118.213 118.700 -0.020 0.000 2.732 95 N HA 0.101 4.840 4.740 -0.001 0.000 0.259 95 N C -0.345 175.140 175.510 -0.043 0.000 1.402 95 N CA -0.523 52.517 53.050 -0.017 0.000 0.829 95 N CB 1.635 40.108 38.487 -0.023 0.000 1.495 95 N HN -0.147 nan 8.380 nan 0.000 0.511 96 D N -0.059 120.342 120.400 0.001 0.000 2.120 96 D HA -0.009 4.630 4.640 -0.001 0.000 0.202 96 D C -0.309 175.826 176.300 -0.276 0.000 0.972 96 D CA 1.739 55.715 54.000 -0.040 0.000 0.837 96 D CB 0.339 41.291 40.800 0.252 0.000 0.989 96 D HN 0.383 nan 8.370 nan 0.000 0.469 97 Y N -0.039 120.166 120.300 -0.158 0.000 2.373 97 Y HA 0.317 4.867 4.550 -0.000 0.000 0.336 97 Y C -0.472 175.316 175.900 -0.187 0.000 0.979 97 Y CA -0.829 57.156 58.100 -0.193 0.000 1.080 97 Y CB 2.260 40.571 38.460 -0.249 0.000 1.190 97 Y HN -0.377 nan 8.280 nan 0.000 0.446 98 V N 5.564 125.457 119.914 -0.035 0.000 2.347 98 V HA 0.363 4.483 4.120 -0.001 0.000 0.280 98 V C -0.238 175.840 176.094 -0.027 0.000 1.021 98 V CA -0.829 61.435 62.300 -0.061 0.000 0.847 98 V CB 0.895 32.689 31.823 -0.049 0.000 0.990 98 V HN 0.569 nan 8.190 nan 0.000 0.444 99 L N 6.266 127.439 121.223 -0.084 0.000 2.276 99 L HA 0.579 4.918 4.340 -0.001 0.000 0.286 99 L C -0.403 176.481 176.870 0.023 0.000 1.061 99 L CA -0.213 54.635 54.840 0.013 0.000 0.807 99 L CB 1.121 43.171 42.059 -0.015 0.000 1.177 99 L HN 0.481 nan 8.230 nan 0.000 0.429 100 I N 2.476 123.089 120.570 0.073 0.000 2.362 100 I HA 0.232 4.402 4.170 -0.001 0.000 0.289 100 I C -0.567 175.605 176.117 0.093 0.000 0.994 100 I CA -0.459 60.877 61.300 0.061 0.000 1.158 100 I CB 1.953 39.974 38.000 0.035 0.000 1.315 100 I HN 0.488 nan 8.210 nan 0.000 0.451 101 D N 5.481 125.934 120.400 0.089 0.000 2.359 101 D HA 0.235 4.875 4.640 -0.001 0.000 0.230 101 D C 0.057 176.363 176.300 0.011 0.000 1.118 101 D CA -0.066 53.991 54.000 0.094 0.000 0.844 101 D CB 1.144 42.055 40.800 0.185 0.000 1.059 101 D HN 0.607 nan 8.370 nan 0.000 0.493 102 T N 1.189 115.661 114.554 -0.137 0.000 2.847 102 T HA 0.584 4.933 4.350 -0.001 0.000 0.279 102 T C -2.401 172.224 174.700 -0.126 0.000 0.984 102 T CA -1.916 59.971 62.100 -0.355 0.000 0.988 102 T CB 1.061 69.318 68.868 -1.018 0.000 1.040 102 T HN 0.083 nan 8.240 nan 0.000 0.528 103 P HA 0.144 nan 4.420 nan 0.000 0.265 103 P C 1.164 178.488 177.300 0.041 0.000 1.187 103 P CA 0.114 63.252 63.100 0.063 0.000 0.766 103 P CB 0.067 31.778 31.700 0.018 0.000 0.820 104 G N 2.281 111.123 108.800 0.071 0.000 2.422 104 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.218 104 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.218 104 G C 0.350 175.299 174.900 0.081 0.000 1.140 104 G CA 0.274 45.414 45.100 0.067 0.000 0.775 104 G HN 0.482 nan 8.290 nan 0.000 0.545 105 Q N 0.507 120.358 119.800 0.084 0.000 2.664 105 Q HA 0.242 4.582 4.340 -0.001 0.000 0.223 105 Q C 1.282 177.355 176.000 0.121 0.000 1.298 105 Q CA -0.295 55.566 55.803 0.097 0.000 0.965 105 Q CB 0.620 29.407 28.738 0.082 0.000 1.510 105 Q HN 0.468 nan 8.270 nan 0.000 0.567 106 M N 1.536 121.231 119.600 0.159 0.000 2.201 106 M HA -0.332 4.148 4.480 -0.001 0.000 0.251 106 M C 1.775 178.235 176.300 0.266 0.000 1.090 106 M CA 2.144 57.572 55.300 0.213 0.000 1.063 106 M CB 0.138 32.908 32.600 0.283 0.000 1.360 106 M HN 0.595 nan 8.290 nan 0.000 0.401 107 E N -1.510 118.860 120.200 0.284 0.000 2.216 107 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 107 E C 1.168 177.985 176.600 0.361 0.000 0.988 107 E CA 1.599 58.258 56.400 0.433 0.000 0.834 107 E CB -0.673 29.291 29.700 0.440 0.000 0.772 107 E HN 0.580 nan 8.360 nan 0.000 0.479 108 T N -1.137 113.510 114.554 0.155 0.000 3.227 108 T HA 0.005 4.354 4.350 -0.001 0.000 0.257 108 T C 0.859 175.567 174.700 0.012 0.000 1.162 108 T CA 0.285 62.374 62.100 -0.019 0.000 1.051 108 T CB -0.294 68.321 68.868 -0.422 0.000 0.953 108 T HN 0.140 nan 8.240 nan 0.000 0.535 109 F N 0.089 120.022 119.950 -0.029 0.000 2.637 109 F HA 0.476 5.003 4.527 -0.000 0.000 0.284 109 F C 1.601 177.375 175.800 -0.042 0.000 1.105 109 F CA -0.364 57.626 58.000 -0.017 0.000 1.356 109 F CB 0.197 39.192 39.000 -0.008 0.000 1.096 109 F HN 0.016 nan 8.300 nan 0.000 0.616 110 L N -1.220 120.006 121.223 0.005 0.000 2.209 110 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 110 L C 1.472 178.050 176.870 -0.487 0.000 1.094 110 L CA 1.308 55.953 54.840 -0.326 0.000 0.790 110 L CB -0.324 41.445 42.059 -0.483 0.000 0.932 110 L HN 0.140 nan 8.230 nan 0.000 0.447 111 F N -2.877 117.087 119.950 0.023 0.000 2.592 111 F HA 0.137 4.663 4.527 -0.001 0.000 0.280 111 F C 1.645 177.455 175.800 0.016 0.000 1.083 111 F CA -0.353 57.659 58.000 0.019 0.000 1.365 111 F CB -0.132 38.894 39.000 0.043 0.000 1.100 111 F HN -0.024 nan 8.300 nan 0.000 0.633 112 H N 1.656 120.797 119.070 0.119 0.000 2.671 112 H HA 0.032 4.587 4.556 -0.000 0.000 0.372 112 H C 1.090 176.434 175.328 0.026 0.000 1.227 112 H CA 0.556 56.653 56.048 0.083 0.000 1.426 112 H CB 1.029 30.846 29.762 0.093 0.000 1.480 112 H HN 0.215 nan 8.280 nan 0.000 0.611 113 E N 2.594 122.612 120.200 -0.303 0.000 2.107 113 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 113 E C 1.645 178.283 176.600 0.064 0.000 0.982 113 E CA 0.371 56.678 56.400 -0.155 0.000 0.809 113 E CB 0.028 29.559 29.700 -0.280 0.000 0.756 113 E HN 0.566 nan 8.360 nan 0.000 0.459 114 F N 0.975 121.117 119.950 0.320 0.000 2.010 114 F HA -0.163 4.364 4.527 -0.001 0.000 0.296 114 F C 2.160 178.041 175.800 0.135 0.000 1.146 114 F CA 2.288 60.458 58.000 0.283 0.000 1.181 114 F CB -0.984 38.255 39.000 0.399 0.000 0.965 114 F HN 0.025 nan 8.300 nan 0.000 0.480 115 G N 0.126 109.004 108.800 0.130 0.000 2.529 115 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.219 115 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.219 115 G C 1.734 176.223 174.900 -0.686 0.000 1.177 115 G CA 1.793 46.579 45.100 -0.523 0.000 0.773 115 G HN 0.400 nan 8.290 nan 0.000 0.573 116 V N 0.338 119.987 119.914 -0.441 0.000 2.343 116 V HA -0.145 3.974 4.120 -0.001 0.000 0.247 116 V C 2.907 178.861 176.094 -0.234 0.000 1.051 116 V CA 2.194 64.285 62.300 -0.349 0.000 1.036 116 V CB -0.462 31.216 31.823 -0.242 0.000 0.654 116 V HN 0.305 nan 8.190 nan 0.000 0.451 117 R N -0.967 119.424 120.500 -0.182 0.000 2.093 117 R HA -0.021 4.319 4.340 -0.001 0.000 0.224 117 R C 2.217 178.557 176.300 0.067 0.000 1.101 117 R CA 0.895 56.934 56.100 -0.100 0.000 0.979 117 R CB -0.398 29.730 30.300 -0.286 0.000 0.877 117 R HN 0.337 nan 8.270 nan 0.000 0.441 118 L N 0.681 121.940 121.223 0.060 0.000 1.971 118 L HA -0.245 4.094 4.340 -0.001 0.000 0.215 118 L C 2.189 179.014 176.870 -0.075 0.000 1.072 118 L CA 1.851 56.672 54.840 -0.031 0.000 0.758 118 L CB -0.301 41.577 42.059 -0.302 0.000 0.889 118 L HN 0.175 nan 8.230 nan 0.000 0.433 119 M N -0.425 119.101 119.600 -0.123 0.000 2.108 119 M HA -0.208 4.271 4.480 -0.001 0.000 0.261 119 M C 1.988 178.237 176.300 -0.086 0.000 1.066 119 M CA 1.918 57.166 55.300 -0.087 0.000 1.107 119 M CB -1.155 31.365 32.600 -0.133 0.000 1.356 119 M HN 0.551 nan 8.290 nan 0.000 0.406 120 E N -1.248 118.895 120.200 -0.095 0.000 2.494 120 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 120 E C 0.378 176.932 176.600 -0.076 0.000 1.074 120 E CA 0.519 56.863 56.400 -0.092 0.000 0.867 120 E CB -0.400 29.242 29.700 -0.096 0.000 0.924 120 E HN 0.520 nan 8.360 nan 0.000 0.502 121 N N 0.186 118.854 118.700 -0.053 0.000 2.200 121 N HA 0.239 4.978 4.740 -0.001 0.000 0.224 121 N C -0.806 174.658 175.510 -0.077 0.000 1.179 121 N CA -0.213 52.806 53.050 -0.052 0.000 0.877 121 N CB 0.729 39.215 38.487 -0.001 0.000 1.072 121 N HN 0.066 nan 8.380 nan 0.000 0.519 122 L N 1.022 122.195 121.223 -0.083 0.000 2.343 122 L HA 0.520 4.860 4.340 -0.001 0.000 0.275 122 L C -2.143 174.668 176.870 -0.097 0.000 1.056 122 L CA -2.069 52.727 54.840 -0.074 0.000 0.804 122 L CB 0.972 43.002 42.059 -0.049 0.000 1.203 122 L HN -0.169 nan 8.230 nan 0.000 0.440 123 P HA 0.101 nan 4.420 nan 0.000 0.273 123 P C -1.100 176.237 177.300 0.062 0.000 1.319 123 P CA -0.236 62.838 63.100 -0.043 0.000 0.885 123 P CB -0.150 31.572 31.700 0.035 0.000 1.015 124 Y N 2.194 122.512 120.300 0.030 0.000 2.967 124 Y HA -0.198 4.351 4.550 -0.001 0.000 0.208 124 Y C -1.319 174.670 175.900 0.148 0.000 1.214 124 Y CA -0.217 57.935 58.100 0.087 0.000 0.915 124 Y CB -2.060 36.434 38.460 0.058 0.000 1.218 124 Y HN 0.408 nan 8.280 nan 0.000 0.472 125 P HA 0.251 nan 4.420 nan 0.000 0.274 125 P C -0.315 176.961 177.300 -0.040 0.000 1.231 125 P CA -0.462 62.666 63.100 0.047 0.000 0.790 125 P CB 1.712 33.407 31.700 -0.007 0.000 0.951 126 L N 3.422 124.551 121.223 -0.157 0.000 2.275 126 L HA 0.316 4.656 4.340 -0.001 0.000 0.288 126 L C -0.601 176.094 176.870 -0.293 0.000 1.046 126 L CA -0.523 54.107 54.840 -0.351 0.000 0.805 126 L CB 1.243 43.074 42.059 -0.379 0.000 1.193 126 L HN 0.077 nan 8.230 nan 0.000 0.426 127 V N 5.828 125.575 119.914 -0.278 0.000 2.427 127 V HA 0.471 4.591 4.120 -0.001 0.000 0.286 127 V C -0.452 175.473 176.094 -0.282 0.000 1.034 127 V CA -0.642 61.509 62.300 -0.248 0.000 0.893 127 V CB 1.857 33.588 31.823 -0.153 0.000 0.982 127 V HN 0.493 nan 8.190 nan 0.000 0.452 128 V N 5.398 125.101 119.914 -0.352 0.000 2.350 128 V HA 0.303 4.423 4.120 -0.001 0.000 0.285 128 V C -0.850 175.177 176.094 -0.111 0.000 1.014 128 V CA -0.773 61.340 62.300 -0.312 0.000 0.831 128 V CB 1.150 32.627 31.823 -0.576 0.000 1.000 128 V HN 0.759 nan 8.190 nan 0.000 0.433 129 Y N 7.346 127.541 120.300 -0.174 0.000 2.404 129 Y HA 0.671 5.221 4.550 -0.000 0.000 0.344 129 Y C -0.039 175.816 175.900 -0.074 0.000 0.970 129 Y CA -1.252 56.775 58.100 -0.121 0.000 1.180 129 Y CB 1.017 39.380 38.460 -0.162 0.000 1.138 129 Y HN 0.710 nan 8.280 nan 0.000 0.510 130 I N 2.573 122.816 120.570 -0.545 0.000 2.460 130 I HA 0.752 4.922 4.170 -0.001 0.000 0.298 130 I C -0.788 174.960 176.117 -0.615 0.000 0.989 130 I CA -0.368 60.661 61.300 -0.451 0.000 1.173 130 I CB 1.990 39.891 38.000 -0.165 0.000 1.338 130 I HN 0.429 nan 8.210 nan 0.000 0.456 131 S N 3.428 118.875 115.700 -0.423 0.000 2.513 131 S HA 0.261 4.730 4.470 -0.001 0.000 0.299 131 S C -0.970 173.546 174.600 -0.141 0.000 1.087 131 S CA -0.497 57.535 58.200 -0.281 0.000 1.012 131 S CB 1.394 64.476 63.200 -0.196 0.000 1.044 131 S HN 0.796 nan 8.310 nan 0.000 0.485 132 D N 3.248 123.598 120.400 -0.084 0.000 2.382 132 D HA 0.130 4.769 4.640 -0.001 0.000 0.259 132 D C -1.463 174.802 176.300 -0.058 0.000 1.224 132 D CA -1.704 52.266 54.000 -0.050 0.000 0.894 132 D CB 1.110 41.896 40.800 -0.022 0.000 1.127 132 D HN 0.125 nan 8.370 nan 0.000 0.487 133 P HA -0.106 nan 4.420 nan 0.000 0.234 133 P C 0.716 177.954 177.300 -0.103 0.000 1.162 133 P CA 0.430 63.441 63.100 -0.149 0.000 0.759 133 P CB 0.533 32.116 31.700 -0.195 0.000 0.813 134 E N 0.463 120.643 120.200 -0.033 0.000 2.107 134 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 134 E C 1.971 178.567 176.600 -0.007 0.000 0.982 134 E CA 0.557 56.958 56.400 0.001 0.000 0.809 134 E CB -0.871 28.836 29.700 0.012 0.000 0.756 134 E HN 0.466 nan 8.360 nan 0.000 0.459 135 I N -1.443 119.120 120.570 -0.011 0.000 3.055 135 I HA -0.131 4.038 4.170 -0.001 0.000 0.277 135 I C 0.428 176.519 176.117 -0.043 0.000 1.306 135 I CA 0.734 62.037 61.300 0.005 0.000 1.426 135 I CB -0.377 37.648 38.000 0.042 0.000 1.081 135 I HN -0.145 nan 8.210 nan 0.000 0.502 136 L N 2.287 123.449 121.223 -0.102 0.000 2.321 136 L HA 0.384 4.723 4.340 -0.001 0.000 0.272 136 L C 0.725 177.551 176.870 -0.073 0.000 1.050 136 L CA -0.336 54.355 54.840 -0.248 0.000 0.893 136 L CB 0.798 42.604 42.059 -0.422 0.000 1.272 136 L HN 0.066 nan 8.230 nan 0.000 0.435 137 K N 2.088 122.456 120.400 -0.053 0.000 2.387 137 K HA 0.226 4.546 4.320 -0.001 0.000 0.197 137 K C 0.214 176.848 176.600 0.057 0.000 1.127 137 K CA 0.448 56.748 56.287 0.021 0.000 0.950 137 K CB 0.984 33.496 32.500 0.020 0.000 1.017 137 K HN 0.508 nan 8.250 nan 0.000 0.519 138 K N -0.814 119.645 120.400 0.099 0.000 2.607 138 K HA 0.269 4.589 4.320 -0.001 0.000 0.287 138 K C -2.765 174.044 176.600 0.349 0.000 0.996 138 K CA -1.239 55.164 56.287 0.194 0.000 0.876 138 K CB 1.751 34.324 32.500 0.122 0.000 1.496 138 K HN -0.361 nan 8.250 nan 0.000 0.415 139 P HA -0.218 nan 4.420 nan 0.000 0.218 139 P C 0.337 177.849 177.300 0.354 0.000 1.147 139 P CA 1.733 65.106 63.100 0.456 0.000 0.827 139 P CB 0.013 31.841 31.700 0.214 0.000 0.778 140 N N -0.665 118.174 118.700 0.232 0.000 2.080 140 N HA -0.130 4.610 4.740 -0.001 0.000 0.189 140 N C 1.244 176.870 175.510 0.193 0.000 1.036 140 N CA 1.407 54.553 53.050 0.162 0.000 0.846 140 N CB -1.076 37.457 38.487 0.076 0.000 1.015 140 N HN 0.121 nan 8.380 nan 0.000 0.423 141 D N -0.378 120.104 120.400 0.137 0.000 2.239 141 D HA -0.182 4.458 4.640 -0.001 0.000 0.202 141 D C 1.521 177.865 176.300 0.074 0.000 0.993 141 D CA 1.104 55.152 54.000 0.080 0.000 0.874 141 D CB -0.391 40.356 40.800 -0.089 0.000 0.922 141 D HN 0.448 nan 8.370 nan 0.000 0.464 142 Y N -0.078 120.307 120.300 0.142 0.000 2.243 142 Y HA -0.080 4.470 4.550 -0.001 0.000 0.293 142 Y C 2.689 178.711 175.900 0.203 0.000 1.124 142 Y CA 0.652 58.785 58.100 0.057 0.000 1.159 142 Y CB -0.593 37.797 38.460 -0.117 0.000 1.008 142 Y HN 0.124 nan 8.280 nan 0.000 0.527 143 c N -0.253 118.581 118.600 0.389 0.000 2.457 143 c HA -0.173 4.396 4.570 -0.001 0.000 0.278 143 c C 2.671 177.081 174.090 0.533 0.000 1.309 143 c CA 0.317 56.899 56.329 0.421 0.000 1.735 143 c CB -1.673 41.042 42.510 0.342 0.000 1.992 143 c HN 0.577 nan 8.230 nan 0.000 0.493 144 F N 1.788 121.885 119.950 0.245 0.000 2.120 144 F HA -0.087 4.440 4.527 -0.001 0.000 0.300 144 F C 2.120 178.121 175.800 0.334 0.000 1.095 144 F CA 2.142 60.268 58.000 0.211 0.000 1.249 144 F CB -0.991 38.063 39.000 0.090 0.000 0.995 144 F HN 0.144 nan 8.300 nan 0.000 0.480 145 V N 0.404 120.445 119.914 0.212 0.000 2.295 145 V HA -0.308 3.811 4.120 -0.001 0.000 0.246 145 V C 2.609 178.866 176.094 0.270 0.000 1.049 145 V CA 2.319 64.743 62.300 0.207 0.000 1.024 145 V CB -0.652 31.381 31.823 0.350 0.000 0.648 145 V HN 0.196 nan 8.190 nan 0.000 0.447 146 R N -1.031 119.673 120.500 0.339 0.000 2.091 146 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 146 R C 2.086 178.471 176.300 0.142 0.000 1.136 146 R CA 1.841 58.079 56.100 0.231 0.000 0.959 146 R CB -0.575 29.867 30.300 0.236 0.000 0.856 146 R HN 0.464 nan 8.270 nan 0.000 0.437 147 F N -0.948 119.085 119.950 0.138 0.000 2.075 147 F HA -0.215 4.311 4.527 -0.001 0.000 0.297 147 F C 2.023 177.881 175.800 0.095 0.000 1.113 147 F CA 1.507 59.586 58.000 0.132 0.000 1.218 147 F CB -0.386 38.745 39.000 0.218 0.000 0.984 147 F HN 0.019 nan 8.300 nan 0.000 0.472 148 F N 0.553 120.523 119.950 0.033 0.000 2.171 148 F HA -0.108 4.418 4.527 -0.001 0.000 0.300 148 F C 2.268 177.880 175.800 -0.315 0.000 1.090 148 F CA 0.935 58.811 58.000 -0.206 0.000 1.293 148 F CB -1.010 37.670 39.000 -0.533 0.000 1.013 148 F HN -0.065 nan 8.300 nan 0.000 0.486 149 A N 0.122 122.740 122.820 -0.338 0.000 1.902 149 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 149 A C 2.142 179.562 177.584 -0.273 0.000 1.181 149 A CA 1.715 53.528 52.037 -0.375 0.000 0.623 149 A CB -1.139 17.792 19.000 -0.115 0.000 0.818 149 A HN 0.364 nan 8.150 nan 0.000 0.443 150 L N -0.226 120.896 121.223 -0.168 0.000 2.012 150 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 150 L C 2.529 179.315 176.870 -0.141 0.000 1.073 150 L CA 1.384 56.136 54.840 -0.148 0.000 0.748 150 L CB -0.617 41.340 42.059 -0.169 0.000 0.891 150 L HN 0.338 nan 8.230 nan 0.000 0.431 151 L N -0.953 120.202 121.223 -0.113 0.000 1.989 151 L HA -0.282 4.057 4.340 -0.001 0.000 0.211 151 L C 2.541 179.271 176.870 -0.234 0.000 1.071 151 L CA 2.006 56.787 54.840 -0.098 0.000 0.749 151 L CB -0.802 41.286 42.059 0.049 0.000 0.890 151 L HN 0.283 nan 8.230 nan 0.000 0.431 152 I N -0.226 120.080 120.570 -0.440 0.000 2.163 152 I HA -0.353 3.817 4.170 -0.001 0.000 0.243 152 I C 2.473 178.438 176.117 -0.253 0.000 1.085 152 I CA 1.495 62.542 61.300 -0.421 0.000 1.347 152 I CB -0.436 37.225 38.000 -0.565 0.000 1.044 152 I HN 0.342 nan 8.210 nan 0.000 0.408 153 D N 1.093 121.359 120.400 -0.224 0.000 2.137 153 D HA -0.244 4.396 4.640 -0.001 0.000 0.189 153 D C 2.205 178.432 176.300 -0.121 0.000 0.998 153 D CA 1.748 55.658 54.000 -0.150 0.000 0.839 153 D CB -0.317 40.404 40.800 -0.133 0.000 0.962 153 D HN 0.143 nan 8.370 nan 0.000 0.446 154 L N 0.806 121.962 121.223 -0.113 0.000 1.976 154 L HA -0.281 4.059 4.340 -0.001 0.000 0.223 154 L C 2.662 179.468 176.870 -0.106 0.000 1.081 154 L CA 2.330 57.116 54.840 -0.090 0.000 0.784 154 L CB -0.679 41.337 42.059 -0.071 0.000 0.896 154 L HN 0.013 nan 8.230 nan 0.000 0.438 155 R N -0.288 120.129 120.500 -0.138 0.000 2.094 155 R HA -0.150 4.190 4.340 -0.001 0.000 0.239 155 R C 2.034 178.237 176.300 -0.161 0.000 1.137 155 R CA 2.189 58.189 56.100 -0.166 0.000 0.943 155 R CB -0.942 29.219 30.300 -0.231 0.000 0.850 155 R HN 0.527 nan 8.270 nan 0.000 0.433 156 L N -0.998 120.134 121.223 -0.152 0.000 2.509 156 L HA 0.289 4.629 4.340 -0.001 0.000 0.222 156 L C 0.977 177.783 176.870 -0.106 0.000 1.123 156 L CA 0.351 55.109 54.840 -0.137 0.000 0.856 156 L CB -0.128 41.869 42.059 -0.103 0.000 0.985 156 L HN 0.540 nan 8.230 nan 0.000 0.456 157 G N 1.042 109.787 108.800 -0.093 0.000 2.314 157 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.292 157 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.292 157 G C 0.001 174.872 174.900 -0.048 0.000 1.059 157 G CA 0.245 45.303 45.100 -0.069 0.000 0.982 157 G HN 0.572 nan 8.290 nan 0.000 0.505 158 A N -0.294 122.498 122.820 -0.047 0.000 2.459 158 A HA 0.832 5.152 4.320 -0.001 0.000 0.296 158 A C 0.268 177.819 177.584 -0.055 0.000 1.039 158 A CA 0.261 52.282 52.037 -0.027 0.000 0.698 158 A CB 0.974 19.946 19.000 -0.047 0.000 1.261 158 A HN 1.099 nan 8.150 nan 0.000 0.405 159 T N 2.623 117.156 114.554 -0.034 0.000 2.849 159 T HA 0.279 4.629 4.350 -0.001 0.000 0.289 159 T C 0.281 174.881 174.700 -0.166 0.000 1.010 159 T CA 1.077 63.122 62.100 -0.092 0.000 1.161 159 T CB -0.213 68.578 68.868 -0.129 0.000 0.989 159 T HN 0.597 nan 8.240 nan 0.000 0.523 160 T N 5.000 119.468 114.554 -0.143 0.000 2.809 160 T HA 0.453 4.802 4.350 -0.001 0.000 0.284 160 T C -0.162 174.457 174.700 -0.134 0.000 0.992 160 T CA -0.616 61.392 62.100 -0.153 0.000 0.957 160 T CB 0.690 69.461 68.868 -0.161 0.000 0.942 160 T HN 0.384 nan 8.240 nan 0.000 0.439 161 I N 5.898 126.380 120.570 -0.147 0.000 2.354 161 I HA 0.367 4.537 4.170 -0.001 0.000 0.292 161 I C -2.289 173.765 176.117 -0.104 0.000 0.989 161 I CA -2.865 58.355 61.300 -0.133 0.000 1.188 161 I CB 1.941 39.842 38.000 -0.166 0.000 1.342 161 I HN 0.303 nan 8.210 nan 0.000 0.457 162 P HA 0.435 nan 4.420 nan 0.000 0.284 162 P C -1.119 176.050 177.300 -0.218 0.000 1.253 162 P CA -0.339 62.719 63.100 -0.069 0.000 0.800 162 P CB 1.404 33.080 31.700 -0.040 0.000 0.961 163 A N 2.742 125.413 122.820 -0.248 0.000 2.594 163 A HA 0.709 5.029 4.320 -0.001 0.000 0.295 163 A C -1.454 175.977 177.584 -0.255 0.000 1.071 163 A CA -0.731 51.130 52.037 -0.293 0.000 0.685 163 A CB 0.968 19.837 19.000 -0.218 0.000 1.285 163 A HN 0.411 nan 8.150 nan 0.000 0.405 164 L N 1.810 122.917 121.223 -0.193 0.000 2.307 164 L HA 0.488 4.827 4.340 -0.001 0.000 0.284 164 L C 0.414 177.266 176.870 -0.031 0.000 1.023 164 L CA -0.498 54.294 54.840 -0.080 0.000 0.810 164 L CB 1.486 43.570 42.059 0.041 0.000 1.231 164 L HN 0.844 nan 8.230 nan 0.000 0.423 165 N N 2.046 120.719 118.700 -0.044 0.000 2.477 165 N HA 0.260 5.000 4.740 -0.001 0.000 0.284 165 N C -0.510 175.000 175.510 0.001 0.000 1.182 165 N CA -0.583 52.458 53.050 -0.015 0.000 0.949 165 N CB 0.948 39.413 38.487 -0.036 0.000 1.204 165 N HN 0.573 nan 8.380 nan 0.000 0.526 166 K N -0.017 120.391 120.400 0.013 0.000 3.192 166 K HA -0.140 4.180 4.320 -0.001 0.000 0.278 166 K C 0.964 177.577 176.600 0.022 0.000 1.164 166 K CA 0.565 56.859 56.287 0.012 0.000 0.816 166 K CB -2.144 30.359 32.500 0.004 0.000 1.256 166 K HN 0.474 nan 8.250 nan 0.000 0.497 167 V N -1.389 118.547 119.914 0.036 0.000 3.241 167 V HA -0.189 3.931 4.120 -0.001 0.000 0.269 167 V C 1.868 177.978 176.094 0.027 0.000 1.151 167 V CA 1.825 64.154 62.300 0.047 0.000 1.158 167 V CB -0.327 31.542 31.823 0.076 0.000 0.764 167 V HN 0.439 nan 8.190 nan 0.000 0.508 168 D N 0.483 120.890 120.400 0.012 0.000 2.348 168 D HA -0.128 4.512 4.640 -0.001 0.000 0.216 168 D C 1.788 178.092 176.300 0.007 0.000 0.970 168 D CA 0.850 54.851 54.000 0.001 0.000 0.889 168 D CB -0.011 40.782 40.800 -0.011 0.000 0.912 168 D HN 0.547 nan 8.370 nan 0.000 0.524 169 L N 0.307 121.539 121.223 0.015 0.000 2.592 169 L HA 0.198 4.537 4.340 -0.001 0.000 0.227 169 L C 0.880 177.767 176.870 0.029 0.000 1.127 169 L CA -0.047 54.804 54.840 0.018 0.000 0.884 169 L CB 0.121 42.191 42.059 0.019 0.000 1.065 169 L HN -0.055 nan 8.230 nan 0.000 0.457 170 L N 0.781 122.026 121.223 0.037 0.000 2.290 170 L HA 0.192 4.531 4.340 -0.001 0.000 0.284 170 L C 0.778 177.665 176.870 0.028 0.000 1.078 170 L CA -0.325 54.547 54.840 0.053 0.000 0.815 170 L CB 1.229 43.340 42.059 0.087 0.000 1.162 170 L HN 0.170 nan 8.230 nan 0.000 0.435 171 S N 0.818 116.531 115.700 0.022 0.000 2.572 171 S HA -0.018 4.451 4.470 -0.001 0.000 0.279 171 S C 0.921 175.520 174.600 -0.002 0.000 1.341 171 S CA -0.542 57.661 58.200 0.006 0.000 1.043 171 S CB 1.296 64.496 63.200 0.001 0.000 0.887 171 S HN 0.777 nan 8.310 nan 0.000 0.516 172 E N 1.205 121.399 120.200 -0.010 0.000 2.209 172 E HA -0.225 4.124 4.350 -0.001 0.000 0.196 172 E C 1.608 178.191 176.600 -0.029 0.000 0.993 172 E CA 1.290 57.679 56.400 -0.019 0.000 0.819 172 E CB -0.102 29.587 29.700 -0.018 0.000 0.745 172 E HN 0.839 nan 8.360 nan 0.000 0.477 173 E N 0.318 120.501 120.200 -0.028 0.000 2.035 173 E HA -0.270 4.079 4.350 -0.001 0.000 0.204 173 E C 2.018 178.573 176.600 -0.076 0.000 1.025 173 E CA 2.055 58.430 56.400 -0.041 0.000 0.835 173 E CB -0.082 29.600 29.700 -0.031 0.000 0.764 173 E HN 0.407 nan 8.360 nan 0.000 0.457 174 E N 0.567 120.720 120.200 -0.078 0.000 2.047 174 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 174 E C 2.058 178.552 176.600 -0.176 0.000 0.987 174 E CA 0.925 57.220 56.400 -0.174 0.000 0.799 174 E CB -0.021 29.660 29.700 -0.032 0.000 0.752 174 E HN 0.106 nan 8.360 nan 0.000 0.449 175 K N 1.197 121.585 120.400 -0.019 0.000 2.034 175 K HA -0.248 4.072 4.320 -0.001 0.000 0.214 175 K C 2.114 178.686 176.600 -0.047 0.000 1.051 175 K CA 1.893 58.180 56.287 -0.001 0.000 0.931 175 K CB -0.149 32.331 32.500 -0.034 0.000 0.715 175 K HN 0.142 nan 8.250 nan 0.000 0.446 176 E N 0.181 120.346 120.200 -0.058 0.000 2.048 176 E HA -0.270 4.079 4.350 -0.001 0.000 0.202 176 E C 2.237 178.816 176.600 -0.035 0.000 1.021 176 E CA 1.172 57.546 56.400 -0.044 0.000 0.825 176 E CB -0.156 29.519 29.700 -0.041 0.000 0.756 176 E HN 0.217 nan 8.360 nan 0.000 0.454 177 R N 0.244 120.676 120.500 -0.113 0.000 2.103 177 R HA -0.194 4.145 4.340 -0.001 0.000 0.242 177 R C 2.209 178.428 176.300 -0.135 0.000 1.142 177 R CA 1.636 57.638 56.100 -0.164 0.000 0.960 177 R CB -0.216 29.887 30.300 -0.329 0.000 0.858 177 R HN 0.387 nan 8.270 nan 0.000 0.439 178 H N 0.217 119.346 119.070 0.099 0.000 2.363 178 H HA -0.076 4.479 4.556 -0.001 0.000 0.301 178 H C 2.218 177.784 175.328 0.395 0.000 1.074 178 H CA 1.763 57.985 56.048 0.289 0.000 1.354 178 H CB -0.136 29.876 29.762 0.418 0.000 1.397 178 H HN 0.367 nan 8.280 nan 0.000 0.516 179 R N 1.290 122.010 120.500 0.367 0.000 2.073 179 R HA -0.065 4.275 4.340 -0.001 0.000 0.234 179 R C 1.998 178.491 176.300 0.323 0.000 1.134 179 R CA 0.940 57.261 56.100 0.367 0.000 0.952 179 R CB -0.153 30.223 30.300 0.126 0.000 0.850 179 R HN 0.010 nan 8.270 nan 0.000 0.433 180 K N 0.956 121.486 120.400 0.217 0.000 2.015 180 K HA -0.212 4.107 4.320 -0.001 0.000 0.216 180 K C 2.150 178.919 176.600 0.281 0.000 1.052 180 K CA 2.041 58.430 56.287 0.170 0.000 0.937 180 K CB -0.757 31.810 32.500 0.111 0.000 0.719 180 K HN 0.381 nan 8.250 nan 0.000 0.446 181 Y N -0.838 119.460 120.300 -0.005 0.000 2.315 181 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 181 Y C 2.151 177.925 175.900 -0.210 0.000 1.154 181 Y CA 0.642 58.568 58.100 -0.291 0.000 1.229 181 Y CB -0.048 37.702 38.460 -1.183 0.000 0.980 181 Y HN -0.007 nan 8.280 nan 0.000 0.540 182 F N -0.990 119.107 119.950 0.246 0.000 2.383 182 F HA 0.018 4.544 4.527 -0.001 0.000 0.287 182 F C 2.276 178.197 175.800 0.201 0.000 1.069 182 F CA 1.058 59.219 58.000 0.268 0.000 1.402 182 F CB -0.217 39.002 39.000 0.365 0.000 1.116 182 F HN -0.089 nan 8.300 nan 0.000 0.549 183 E N -0.170 120.269 120.200 0.397 0.000 2.364 183 E HA -0.067 4.282 4.350 -0.001 0.000 0.196 183 E C 0.182 176.890 176.600 0.180 0.000 0.990 183 E CA 0.323 56.879 56.400 0.259 0.000 0.886 183 E CB -0.107 29.737 29.700 0.240 0.000 0.866 183 E HN -0.002 nan 8.360 nan 0.000 0.493 184 D N 0.976 121.482 120.400 0.175 0.000 2.631 184 D HA 0.029 4.669 4.640 -0.001 0.000 0.227 184 D C 1.109 177.499 176.300 0.151 0.000 1.146 184 D CA -0.165 53.918 54.000 0.139 0.000 1.009 184 D CB -0.229 40.633 40.800 0.104 0.000 1.057 184 D HN 0.056 nan 8.370 nan 0.000 0.509 185 I N 1.245 121.890 120.570 0.124 0.000 2.103 185 I HA -0.322 3.848 4.170 -0.001 0.000 0.241 185 I C 1.027 177.193 176.117 0.083 0.000 1.036 185 I CA 1.421 62.782 61.300 0.101 0.000 1.300 185 I CB -0.927 37.123 38.000 0.083 0.000 1.010 185 I HN 0.311 nan 8.210 nan 0.000 0.406 186 D N -1.057 119.395 120.400 0.087 0.000 2.346 186 D HA -0.086 4.553 4.640 -0.001 0.000 0.248 186 D C 1.508 177.873 176.300 0.108 0.000 1.173 186 D CA 0.359 54.407 54.000 0.080 0.000 0.878 186 D CB -0.485 40.357 40.800 0.069 0.000 0.919 186 D HN 0.597 nan 8.370 nan 0.000 0.513 187 Y N -0.505 119.769 120.300 -0.043 0.000 2.664 187 Y HA 0.139 4.689 4.550 -0.001 0.000 0.278 187 Y C 1.648 177.449 175.900 -0.164 0.000 1.130 187 Y CA -0.115 57.926 58.100 -0.098 0.000 1.260 187 Y CB 0.091 38.480 38.460 -0.118 0.000 1.369 187 Y HN -0.111 nan 8.280 nan 0.000 0.499 188 L N 0.243 121.222 121.223 -0.407 0.000 2.072 188 L HA -0.107 4.232 4.340 -0.001 0.000 0.205 188 L C 2.032 178.773 176.870 -0.216 0.000 1.079 188 L CA 2.249 56.785 54.840 -0.506 0.000 0.752 188 L CB -0.921 40.948 42.059 -0.317 0.000 0.906 188 L HN 0.349 nan 8.230 nan 0.000 0.436 189 T N -0.451 114.065 114.554 -0.063 0.000 3.077 189 T HA -0.049 4.301 4.350 -0.001 0.000 0.269 189 T C 1.320 176.088 174.700 0.112 0.000 1.146 189 T CA 1.133 63.264 62.100 0.050 0.000 1.091 189 T CB -0.022 68.884 68.868 0.063 0.000 0.892 189 T HN 0.509 nan 8.240 nan 0.000 0.533 190 A N -0.412 122.393 122.820 -0.025 0.000 2.358 190 A HA 0.375 4.694 4.320 -0.001 0.000 0.223 190 A C 2.038 179.519 177.584 -0.172 0.000 1.218 190 A CA -0.241 51.765 52.037 -0.050 0.000 0.942 190 A CB 0.044 19.023 19.000 -0.036 0.000 1.005 190 A HN 0.141 nan 8.150 nan 0.000 0.514 191 R N 0.152 120.474 120.500 -0.297 0.000 2.307 191 R HA 0.193 4.532 4.340 -0.001 0.000 0.199 191 R C 0.087 176.277 176.300 -0.183 0.000 1.000 191 R CA 0.388 56.271 56.100 -0.362 0.000 1.023 191 R CB -0.414 29.463 30.300 -0.706 0.000 0.908 191 R HN 0.507 nan 8.270 nan 0.000 0.473 192 L N 0.643 121.817 121.223 -0.081 0.000 3.001 192 L HA 0.183 4.522 4.340 -0.001 0.000 0.234 192 L C 0.995 177.829 176.870 -0.061 0.000 1.321 192 L CA 0.252 55.109 54.840 0.028 0.000 1.138 192 L CB 0.249 42.429 42.059 0.201 0.000 1.503 192 L HN -0.121 nan 8.230 nan 0.000 0.487 193 K N -0.781 119.515 120.400 -0.173 0.000 2.574 193 K HA 0.211 4.530 4.320 -0.001 0.000 0.215 193 K C 0.765 177.276 176.600 -0.148 0.000 1.485 193 K CA -0.324 55.807 56.287 -0.261 0.000 1.006 193 K CB 0.810 33.049 32.500 -0.435 0.000 1.254 193 K HN 0.092 nan 8.250 nan 0.000 0.580 194 L N 2.134 123.292 121.223 -0.108 0.000 2.798 194 L HA 0.092 4.432 4.340 -0.001 0.000 0.254 194 L C -0.376 176.469 176.870 -0.042 0.000 1.176 194 L CA 1.211 56.010 54.840 -0.068 0.000 0.991 194 L CB -1.693 40.333 42.059 -0.056 0.000 1.225 194 L HN 0.138 nan 8.230 nan 0.000 0.420 195 D N 1.083 121.458 120.400 -0.042 0.000 2.473 195 D HA 0.322 4.961 4.640 -0.001 0.000 0.253 195 D C -2.487 173.801 176.300 -0.020 0.000 1.233 195 D CA -1.284 52.704 54.000 -0.020 0.000 0.908 195 D CB 2.274 43.072 40.800 -0.003 0.000 1.170 195 D HN -0.113 nan 8.370 nan 0.000 0.558 196 P HA 0.250 nan 4.420 nan 0.000 0.213 196 P C -1.454 175.841 177.300 -0.008 0.000 1.861 196 P CA -0.472 62.618 63.100 -0.016 0.000 1.076 196 P CB 0.231 31.920 31.700 -0.018 0.000 1.867 197 S N 0.666 116.363 115.700 -0.004 0.000 2.548 197 S HA 0.322 4.791 4.470 -0.001 0.000 0.278 197 S C 0.934 175.534 174.600 -0.000 0.000 1.150 197 S CA -0.761 57.437 58.200 -0.003 0.000 0.907 197 S CB 0.881 64.078 63.200 -0.005 0.000 1.108 197 S HN -0.083 nan 8.310 nan 0.000 0.459 198 M N 1.113 120.712 119.600 -0.002 0.000 2.262 198 M HA -0.302 4.178 4.480 -0.001 0.000 0.247 198 M C 1.887 178.187 176.300 -0.001 0.000 0.998 198 M CA 2.275 57.574 55.300 -0.002 0.000 1.014 198 M CB -1.023 31.573 32.600 -0.007 0.000 1.413 198 M HN 0.778 nan 8.290 nan 0.000 0.397 199 Q N -2.024 117.772 119.800 -0.006 0.000 2.392 199 Q HA 0.284 4.624 4.340 -0.001 0.000 0.219 199 Q C 1.878 177.881 176.000 0.005 0.000 0.895 199 Q CA 1.177 56.974 55.803 -0.010 0.000 0.929 199 Q CB -0.144 28.578 28.738 -0.026 0.000 1.077 199 Q HN 0.647 nan 8.270 nan 0.000 0.532 200 G N 0.083 108.888 108.800 0.008 0.000 3.234 200 G HA2 0.240 4.200 3.960 -0.001 0.000 0.221 200 G HA3 0.240 4.200 3.960 -0.001 0.000 0.221 200 G C 0.782 175.700 174.900 0.031 0.000 1.229 200 G CA 0.294 45.404 45.100 0.016 0.000 0.909 200 G HN 0.126 nan 8.290 nan 0.000 0.510 201 L N -1.162 120.091 121.223 0.050 0.000 2.678 201 L HA 0.255 4.594 4.340 -0.001 0.000 0.187 201 L C 2.470 179.419 176.870 0.132 0.000 1.073 201 L CA 0.734 55.627 54.840 0.087 0.000 0.883 201 L CB -0.687 41.405 42.059 0.055 0.000 1.501 201 L HN 0.215 nan 8.230 nan 0.000 0.488 202 M N 0.797 120.439 119.600 0.070 0.000 2.082 202 M HA -0.083 4.396 4.480 -0.001 0.000 0.258 202 M C 2.230 178.558 176.300 0.047 0.000 1.071 202 M CA 2.464 57.791 55.300 0.045 0.000 1.103 202 M CB -1.667 30.937 32.600 0.006 0.000 1.307 202 M HN 0.082 nan 8.290 nan 0.000 0.409 203 A N -0.857 121.985 122.820 0.036 0.000 2.067 203 A HA -0.240 4.080 4.320 -0.001 0.000 0.224 203 A C 2.247 179.893 177.584 0.102 0.000 1.172 203 A CA 2.357 54.415 52.037 0.035 0.000 0.662 203 A CB -1.539 17.483 19.000 0.036 0.000 0.814 203 A HN 0.870 nan 8.150 nan 0.000 0.468 204 Y N 0.157 120.466 120.300 0.016 0.000 2.269 204 Y HA 0.041 4.591 4.550 -0.001 0.000 0.294 204 Y C 1.885 177.813 175.900 0.046 0.000 1.120 204 Y CA 1.827 59.942 58.100 0.024 0.000 1.159 204 Y CB -0.237 38.226 38.460 0.006 0.000 1.024 204 Y HN 0.260 nan 8.280 nan 0.000 0.532 205 K N -0.094 120.140 120.400 -0.276 0.000 2.486 205 K HA -0.043 4.277 4.320 -0.001 0.000 0.194 205 K C 1.825 178.358 176.600 -0.111 0.000 1.033 205 K CA 0.380 56.471 56.287 -0.326 0.000 1.004 205 K CB 0.026 32.445 32.500 -0.135 0.000 0.798 205 K HN 0.346 nan 8.250 nan 0.000 0.495 206 M N 0.380 119.975 119.600 -0.008 0.000 2.494 206 M HA -0.168 4.311 4.480 -0.001 0.000 0.270 206 M C 1.933 178.435 176.300 0.336 0.000 1.092 206 M CA 1.509 56.908 55.300 0.165 0.000 1.085 206 M CB -0.764 31.849 32.600 0.021 0.000 1.211 206 M HN 0.162 nan 8.290 nan 0.000 0.481 207 c N 0.831 119.676 118.600 0.409 0.000 2.514 207 c HA 0.007 4.576 4.570 -0.001 0.000 0.289 207 c C 2.696 176.834 174.090 0.079 0.000 1.458 207 c CA 0.192 56.707 56.329 0.309 0.000 1.669 207 c CB -1.773 40.941 42.510 0.341 0.000 1.613 207 c HN 0.569 nan 8.230 nan 0.000 0.594 208 S N 0.623 116.313 115.700 -0.016 0.000 2.362 208 S HA -0.023 4.446 4.470 -0.001 0.000 0.221 208 S C 1.884 176.443 174.600 -0.068 0.000 1.032 208 S CA 1.138 59.266 58.200 -0.120 0.000 0.973 208 S CB -0.099 62.878 63.200 -0.372 0.000 0.849 208 S HN 0.611 nan 8.310 nan 0.000 0.465 209 M N 1.415 120.987 119.600 -0.046 0.000 2.095 209 M HA 0.004 4.484 4.480 -0.001 0.000 0.257 209 M C 2.512 178.786 176.300 -0.043 0.000 1.089 209 M CA 1.264 56.544 55.300 -0.033 0.000 1.138 209 M CB -0.750 31.841 32.600 -0.015 0.000 1.303 209 M HN 0.355 nan 8.290 nan 0.000 0.422 210 M N -0.530 119.030 119.600 -0.066 0.000 2.208 210 M HA -0.290 4.190 4.480 -0.001 0.000 0.248 210 M C 1.719 177.955 176.300 -0.107 0.000 1.097 210 M CA 2.501 57.709 55.300 -0.153 0.000 1.057 210 M CB -1.325 31.036 32.600 -0.397 0.000 1.357 210 M HN 0.286 nan 8.290 nan 0.000 0.398 211 T N 0.163 114.680 114.554 -0.063 0.000 2.904 211 T HA -0.045 4.305 4.350 -0.001 0.000 0.267 211 T C 0.830 175.516 174.700 -0.022 0.000 1.059 211 T CA 1.006 63.089 62.100 -0.029 0.000 1.137 211 T CB -0.106 68.761 68.868 -0.001 0.000 0.879 211 T HN 0.509 nan 8.240 nan 0.000 0.467 212 E N 1.362 121.547 120.200 -0.026 0.000 2.261 212 E HA 0.381 4.731 4.350 -0.001 0.000 0.239 212 E C 0.246 176.833 176.600 -0.023 0.000 0.991 212 E CA -0.179 56.211 56.400 -0.018 0.000 0.847 212 E CB 0.783 30.475 29.700 -0.014 0.000 1.223 212 E HN 0.446 nan 8.360 nan 0.000 0.446 213 V N 0.985 120.884 119.914 -0.025 0.000 4.496 213 V HA 0.342 4.461 4.120 -0.001 0.000 0.146 213 V C -0.470 175.609 176.094 -0.025 0.000 1.365 213 V CA -0.419 61.865 62.300 -0.026 0.000 1.001 213 V CB 0.414 32.215 31.823 -0.036 0.000 1.083 213 V HN 0.259 nan 8.190 nan 0.000 0.624 214 L N 2.708 123.912 121.223 -0.031 0.000 2.476 214 L HA 0.716 5.056 4.340 -0.001 0.000 0.269 214 L C -2.773 174.082 176.870 -0.024 0.000 0.965 214 L CA -1.714 53.109 54.840 -0.027 0.000 0.845 214 L CB 2.399 44.438 42.059 -0.034 0.000 1.259 214 L HN 0.163 nan 8.230 nan 0.000 0.403 215 P HA 0.033 nan 4.420 nan 0.000 0.253 215 P C -2.240 175.055 177.300 -0.008 0.000 1.159 215 P CA -0.333 62.764 63.100 -0.007 0.000 0.779 215 P CB -0.223 31.475 31.700 -0.003 0.000 0.745 216 P HA -0.031 nan 4.420 nan 0.000 0.272 216 P C -0.489 176.814 177.300 0.004 0.000 1.243 216 P CA -0.034 63.066 63.100 0.000 0.000 0.803 216 P CB 0.225 31.940 31.700 0.025 0.000 0.974 217 V N -2.259 117.655 119.914 -0.000 0.000 2.850 217 V HA 0.575 4.695 4.120 -0.001 0.000 0.315 217 V C 0.268 176.353 176.094 -0.015 0.000 1.064 217 V CA -1.165 61.125 62.300 -0.016 0.000 0.979 217 V CB 1.526 33.324 31.823 -0.042 0.000 1.039 217 V HN 0.268 nan 8.190 nan 0.000 0.452 218 R N 1.539 122.019 120.500 -0.033 0.000 2.389 218 R HA 0.423 4.762 4.340 -0.001 0.000 0.295 218 R C -0.729 175.476 176.300 -0.158 0.000 1.075 218 R CA -0.327 55.739 56.100 -0.057 0.000 1.005 218 R CB 0.999 31.275 30.300 -0.039 0.000 0.987 218 R HN 0.709 nan 8.270 nan 0.000 0.452 219 V N 5.861 125.620 119.914 -0.259 0.000 2.555 219 V HA 0.113 4.233 4.120 -0.001 0.000 0.286 219 V C 0.827 176.502 176.094 -0.697 0.000 1.044 219 V CA -0.357 61.640 62.300 -0.503 0.000 1.026 219 V CB 1.188 32.527 31.823 -0.806 0.000 0.981 219 V HN 0.450 nan 8.190 nan 0.000 0.480 220 L N 5.210 126.080 121.223 -0.588 0.000 2.326 220 L HA 0.428 4.768 4.340 -0.001 0.000 0.278 220 L C -0.683 175.787 176.870 -0.667 0.000 1.092 220 L CA -0.151 54.377 54.840 -0.520 0.000 0.810 220 L CB 1.133 43.029 42.059 -0.271 0.000 1.153 220 L HN 0.590 nan 8.230 nan 0.000 0.439 221 Y N 4.037 124.306 120.300 -0.051 0.000 2.331 221 Y HA 0.568 5.117 4.550 -0.001 0.000 0.338 221 Y C 0.095 175.987 175.900 -0.012 0.000 0.976 221 Y CA -0.626 57.454 58.100 -0.034 0.000 1.137 221 Y CB 1.140 39.599 38.460 -0.003 0.000 1.172 221 Y HN 0.317 nan 8.280 nan 0.000 0.478 222 L N 2.185 123.469 121.223 0.100 0.000 2.354 222 L HA 0.786 5.126 4.340 -0.001 0.000 0.264 222 L C -0.322 176.595 176.870 0.079 0.000 1.008 222 L CA -0.951 53.948 54.840 0.098 0.000 0.819 222 L CB 2.407 44.517 42.059 0.084 0.000 1.339 222 L HN 0.550 nan 8.230 nan 0.000 0.420 223 S N 0.046 115.784 115.700 0.062 0.000 2.737 223 S HA 0.504 4.973 4.470 -0.001 0.000 0.269 223 S C 0.485 175.085 174.600 -0.000 0.000 1.150 223 S CA 0.043 58.250 58.200 0.012 0.000 1.077 223 S CB 1.621 64.800 63.200 -0.036 0.000 1.075 223 S HN 0.755 nan 8.310 nan 0.000 0.476 224 A N 4.859 127.736 122.820 0.095 0.000 1.986 224 A HA -0.113 4.207 4.320 -0.001 0.000 0.220 224 A C 1.989 179.590 177.584 0.029 0.000 1.171 224 A CA 1.942 54.067 52.037 0.146 0.000 0.640 224 A CB -0.451 18.616 19.000 0.111 0.000 0.811 224 A HN 0.813 nan 8.150 nan 0.000 0.451 225 K N -0.745 119.646 120.400 -0.014 0.000 2.116 225 K HA -0.095 4.225 4.320 -0.001 0.000 0.203 225 K C 1.789 178.345 176.600 -0.074 0.000 1.052 225 K CA 1.765 58.034 56.287 -0.030 0.000 0.952 225 K CB -0.112 32.378 32.500 -0.017 0.000 0.729 225 K HN 0.591 nan 8.250 nan 0.000 0.446 226 T N -2.748 111.733 114.554 -0.122 0.000 3.001 226 T HA 0.231 4.581 4.350 -0.001 0.000 0.251 226 T C 0.354 174.887 174.700 -0.278 0.000 1.040 226 T CA -0.313 61.698 62.100 -0.148 0.000 0.985 226 T CB 0.071 68.875 68.868 -0.105 0.000 1.011 226 T HN 0.302 nan 8.240 nan 0.000 0.509 227 R N 0.778 120.972 120.500 -0.510 0.000 3.776 227 R HA -0.133 4.207 4.340 -0.001 0.000 0.312 227 R C -0.303 175.535 176.300 -0.770 0.000 1.181 227 R CA 0.741 56.152 56.100 -1.148 0.000 0.836 227 R CB -2.228 27.473 30.300 -1.000 0.000 1.324 227 R HN 0.704 nan 8.270 nan 0.000 0.501 228 E N 0.617 120.588 120.200 -0.382 0.000 2.415 228 E HA 0.196 4.545 4.350 -0.001 0.000 0.263 228 E C 1.422 177.979 176.600 -0.072 0.000 0.995 228 E CA 1.466 57.769 56.400 -0.161 0.000 0.915 228 E CB 0.380 30.044 29.700 -0.060 0.000 0.951 228 E HN 0.340 nan 8.360 nan 0.000 0.449 229 G N 3.936 112.742 108.800 0.010 0.000 2.225 229 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.254 229 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.254 229 G C 0.654 175.666 174.900 0.185 0.000 0.988 229 G CA 0.202 45.362 45.100 0.099 0.000 0.625 229 G HN 0.478 nan 8.290 nan 0.000 0.527 230 F N 1.768 121.622 119.950 -0.160 0.000 2.069 230 F HA 0.009 4.535 4.527 -0.001 0.000 0.298 230 F C 2.638 178.392 175.800 -0.078 0.000 1.113 230 F CA 2.018 59.884 58.000 -0.224 0.000 1.214 230 F CB -1.041 37.442 39.000 -0.861 0.000 0.978 230 F HN 0.374 nan 8.300 nan 0.000 0.474 231 E N 0.376 120.651 120.200 0.124 0.000 2.097 231 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 231 E C 1.680 178.401 176.600 0.202 0.000 1.000 231 E CA 1.778 58.324 56.400 0.243 0.000 0.804 231 E CB -0.747 29.071 29.700 0.198 0.000 0.740 231 E HN 0.405 nan 8.360 nan 0.000 0.454 232 D N -0.101 120.381 120.400 0.137 0.000 2.104 232 D HA -0.155 4.485 4.640 -0.001 0.000 0.194 232 D C 1.736 178.088 176.300 0.088 0.000 0.994 232 D CA 0.909 54.969 54.000 0.099 0.000 0.830 232 D CB -0.130 40.704 40.800 0.058 0.000 0.959 232 D HN 0.075 nan 8.370 nan 0.000 0.452 233 L N 0.804 122.065 121.223 0.062 0.000 2.109 233 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 233 L C 1.931 178.880 176.870 0.131 0.000 1.086 233 L CA 1.623 56.454 54.840 -0.014 0.000 0.760 233 L CB -0.606 41.302 42.059 -0.251 0.000 0.910 233 L HN 0.035 nan 8.230 nan 0.000 0.437 234 E N -0.612 119.765 120.200 0.296 0.000 2.065 234 E HA -0.312 4.038 4.350 -0.001 0.000 0.201 234 E C 1.757 178.541 176.600 0.306 0.000 1.016 234 E CA 2.637 59.263 56.400 0.376 0.000 0.818 234 E CB -0.210 29.745 29.700 0.425 0.000 0.749 234 E HN 0.699 nan 8.360 nan 0.000 0.453 235 T N -0.121 114.584 114.554 0.251 0.000 3.023 235 T HA -0.029 4.320 4.350 -0.001 0.000 0.266 235 T C 1.874 176.715 174.700 0.235 0.000 1.093 235 T CA 0.223 62.476 62.100 0.255 0.000 1.129 235 T CB 0.039 69.028 68.868 0.203 0.000 0.899 235 T HN 0.069 nan 8.240 nan 0.000 0.491 236 L N 1.625 122.946 121.223 0.163 0.000 2.093 236 L HA 0.233 4.573 4.340 -0.001 0.000 0.208 236 L C 2.782 179.737 176.870 0.141 0.000 1.085 236 L CA 1.827 56.733 54.840 0.110 0.000 0.755 236 L CB -1.651 40.426 42.059 0.029 0.000 0.904 236 L HN 0.368 nan 8.230 nan 0.000 0.435 237 A N -0.958 121.967 122.820 0.175 0.000 1.865 237 A HA -0.321 3.998 4.320 -0.001 0.000 0.217 237 A C 2.236 179.967 177.584 0.246 0.000 1.191 237 A CA 1.898 54.054 52.037 0.199 0.000 0.623 237 A CB -1.127 18.051 19.000 0.296 0.000 0.826 237 A HN 0.522 nan 8.150 nan 0.000 0.444 238 Y N 0.614 121.011 120.300 0.163 0.000 2.145 238 Y HA -0.199 4.350 4.550 -0.001 0.000 0.286 238 Y C 2.425 178.417 175.900 0.154 0.000 1.145 238 Y CA 2.205 60.409 58.100 0.174 0.000 1.148 238 Y CB -0.374 38.191 38.460 0.175 0.000 0.981 238 Y HN 0.547 nan 8.280 nan 0.000 0.507 239 E N -1.151 119.129 120.200 0.133 0.000 2.130 239 E HA -0.379 3.971 4.350 -0.001 0.000 0.196 239 E C 2.035 178.608 176.600 -0.046 0.000 0.998 239 E CA 1.754 58.156 56.400 0.004 0.000 0.806 239 E CB -0.489 29.263 29.700 0.086 0.000 0.738 239 E HN 0.737 nan 8.360 nan 0.000 0.459 240 H N -0.657 118.389 119.070 -0.040 0.000 2.357 240 H HA -0.156 4.400 4.556 -0.001 0.000 0.301 240 H C 1.907 177.199 175.328 -0.061 0.000 1.082 240 H CA 2.007 58.025 56.048 -0.050 0.000 1.342 240 H CB -0.612 29.138 29.762 -0.020 0.000 1.389 240 H HN 0.337 nan 8.280 nan 0.000 0.511 241 Y N -0.201 119.951 120.300 -0.247 0.000 2.256 241 Y HA -0.298 4.252 4.550 -0.000 0.000 0.288 241 Y C 2.174 177.839 175.900 -0.392 0.000 1.155 241 Y CA 1.099 59.012 58.100 -0.312 0.000 1.203 241 Y CB -0.250 38.082 38.460 -0.214 0.000 0.980 241 Y HN 0.385 nan 8.280 nan 0.000 0.530 242 C N -0.452 118.561 119.300 -0.479 0.000 2.762 242 C HA -0.119 4.341 4.460 -0.001 0.000 0.288 242 C C 1.640 176.384 174.990 -0.410 0.000 1.272 242 C CA 1.415 60.129 59.018 -0.508 0.000 1.729 242 C CB -1.170 26.305 27.740 -0.442 0.000 2.135 242 C HN 0.432 nan 8.230 nan 0.000 0.482 243 T N 0.780 115.139 114.554 -0.325 0.000 4.729 243 T HA 0.258 4.608 4.350 -0.001 0.000 0.219 243 T C -0.156 174.326 174.700 -0.363 0.000 0.849 243 T CA 0.191 62.127 62.100 -0.274 0.000 0.968 243 T CB -0.996 67.768 68.868 -0.174 0.000 1.436 243 T HN 0.539 nan 8.240 nan 0.000 1.056 500 S N 0.000 115.592 115.700 -0.180 0.000 2.498 500 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 500 S CA 0.000 58.056 58.200 -0.240 0.000 1.107 500 S CB 0.000 63.120 63.200 -0.133 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517