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 3e4d_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXNIISQNTA FGGXQGVFSH QSETLKSEXT FAVYVPPKAI HEPCPVVWYL DATA SEQUENCE SGLTCTHANV XEKGEYRRXA SELGLVVVCP DTSPRGNDVP DELTNWQXGK DATA SEQUENCE GAGFYLDATE EPWSEHYQXY SYVTEELPAL IGQHFRADXS RQSIFGHSXG DATA SEQUENCE GHGAXTIALK NPERFKSCSA FAPIVAPSSA DWSEPALEKY LGADRAAWRR DATA SEQUENCE YDACSLVEDG ARFPEFLIDQ GKADSFLEKG LRPWLFEEAI KGTDIGLTLR DATA SEQUENCE XHDRYDHSYY FISTFXDDHL KWHAERLG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 0 G C 0.000 174.950 174.900 0.083 0.000 0.946 0 G CA 0.000 45.192 45.100 0.153 0.000 0.502 3 I N 4.369 124.973 120.570 0.056 0.000 2.297 3 I HA 0.337 4.500 4.170 -0.011 0.000 0.291 3 I C 1.007 177.047 176.117 -0.128 0.000 1.033 3 I CA -0.490 60.797 61.300 -0.021 0.000 1.253 3 I CB 0.848 38.856 38.000 0.013 0.000 1.396 3 I HN 0.618 nan 8.210 nan 0.000 0.476 4 I N 3.636 124.059 120.570 -0.245 0.000 2.429 4 I HA -0.024 4.139 4.170 -0.011 0.000 0.247 4 I C 0.801 176.800 176.117 -0.196 0.000 1.099 4 I CA 0.750 61.934 61.300 -0.194 0.000 1.422 4 I CB 0.156 38.035 38.000 -0.202 0.000 1.112 4 I HN 0.690 nan 8.210 nan 0.000 0.430 5 S N -0.232 115.292 115.700 -0.293 0.000 2.537 5 S HA 0.589 5.053 4.470 -0.011 0.000 0.270 5 S C -1.016 173.424 174.600 -0.266 0.000 1.142 5 S CA -0.857 57.212 58.200 -0.218 0.000 0.870 5 S CB 2.319 65.427 63.200 -0.154 0.000 1.112 5 S HN 0.143 nan 8.310 nan 0.000 0.466 6 Q N 0.895 120.604 119.800 -0.151 0.000 2.305 6 Q HA 0.580 4.913 4.340 -0.011 0.000 0.271 6 Q C -1.720 174.254 176.000 -0.043 0.000 1.046 6 Q CA -0.565 55.181 55.803 -0.095 0.000 0.798 6 Q CB 2.176 30.884 28.738 -0.051 0.000 1.286 6 Q HN 0.803 nan 8.270 nan 0.000 0.435 7 N N 0.310 119.005 118.700 -0.009 0.000 2.397 7 N HA 0.314 5.047 4.740 -0.011 0.000 0.291 7 N C -1.577 173.961 175.510 0.047 0.000 1.065 7 N CA -0.585 52.468 53.050 0.005 0.000 0.884 7 N CB 2.105 40.588 38.487 -0.008 0.000 1.551 7 N HN 0.289 nan 8.380 nan 0.000 0.487 8 T N 1.474 116.047 114.554 0.032 0.000 2.870 8 T HA 0.558 4.902 4.350 -0.011 0.000 0.300 8 T C -0.290 174.441 174.700 0.051 0.000 0.989 8 T CA -0.076 62.056 62.100 0.053 0.000 1.139 8 T CB 0.386 69.268 68.868 0.022 0.000 0.920 8 T HN 0.572 nan 8.240 nan 0.000 0.537 9 A N 2.663 125.565 122.820 0.137 0.000 2.465 9 A HA 0.623 4.937 4.320 -0.011 0.000 0.292 9 A C -0.255 177.497 177.584 0.280 0.000 1.041 9 A CA -0.934 51.163 52.037 0.101 0.000 0.718 9 A CB 0.345 19.426 19.000 0.134 0.000 1.266 9 A HN 0.700 nan 8.150 nan 0.000 0.403 10 F N 1.265 121.263 119.950 0.079 0.000 2.970 10 F HA -0.231 4.291 4.527 -0.009 0.000 0.251 10 F C 1.736 177.617 175.800 0.134 0.000 0.993 10 F CA 1.940 59.995 58.000 0.092 0.000 0.869 10 F CB -1.238 37.807 39.000 0.075 0.000 0.762 10 F HN 2.057 nan 8.300 nan 0.000 0.817 11 G N -1.338 107.578 108.800 0.194 0.000 2.212 11 G HA2 -0.126 3.827 3.960 -0.011 0.000 0.266 11 G HA3 -0.126 3.827 3.960 -0.011 0.000 0.266 11 G C 0.743 175.724 174.900 0.135 0.000 0.978 11 G CA 0.239 45.425 45.100 0.144 0.000 0.632 11 G HN 1.340 nan 8.290 nan 0.000 0.537 15 G N 1.157 110.011 108.800 0.089 0.000 2.454 15 G HA2 0.757 4.710 3.960 -0.011 0.000 0.329 15 G HA3 0.757 4.710 3.960 -0.011 0.000 0.329 15 G C -1.282 173.347 174.900 -0.453 0.000 1.177 15 G CA -0.626 44.318 45.100 -0.260 0.000 0.951 15 G HN 0.461 nan 8.290 nan 0.000 0.485 16 V N 0.716 120.142 119.914 -0.813 0.000 2.588 16 V HA 0.702 4.816 4.120 -0.011 0.000 0.304 16 V C -1.027 174.453 176.094 -1.023 0.000 1.042 16 V CA -0.506 61.378 62.300 -0.692 0.000 0.877 16 V CB 1.202 32.793 31.823 -0.387 0.000 0.996 16 V HN 0.616 nan 8.190 nan 0.000 0.425 17 F N 1.436 121.059 119.950 -0.545 0.000 2.613 17 F HA 0.802 5.323 4.527 -0.009 0.000 0.314 17 F C 0.270 175.736 175.800 -0.558 0.000 1.075 17 F CA -0.616 57.045 58.000 -0.565 0.000 0.945 17 F CB 2.392 40.946 39.000 -0.742 0.000 1.310 17 F HN 0.508 nan 8.300 nan 0.000 0.467 18 S N -0.390 115.287 115.700 -0.038 0.000 2.632 18 S HA 0.905 5.368 4.470 -0.011 0.000 0.289 18 S C -1.356 173.437 174.600 0.323 0.000 1.115 18 S CA -0.682 57.589 58.200 0.117 0.000 0.889 18 S CB 2.440 65.672 63.200 0.053 0.000 1.116 18 S HN 0.975 nan 8.310 nan 0.000 0.486 19 H N -1.336 117.860 119.070 0.211 0.000 2.981 19 H HA 0.579 5.128 4.556 -0.012 0.000 0.327 19 H C -1.583 173.844 175.328 0.165 0.000 1.342 19 H CA -1.196 54.972 56.048 0.200 0.000 1.123 19 H CB 0.735 30.668 29.762 0.286 0.000 1.851 19 H HN 0.424 nan 8.280 nan 0.000 0.531 20 Q N 1.435 121.240 119.800 0.008 0.000 2.337 20 Q HA 0.207 4.541 4.340 -0.011 0.000 0.255 20 Q C -0.400 175.525 176.000 -0.124 0.000 0.997 20 Q CA -0.255 55.501 55.803 -0.080 0.000 0.925 20 Q CB 1.480 30.230 28.738 0.020 0.000 1.212 20 Q HN 0.598 nan 8.270 nan 0.000 0.436 21 S N 1.992 117.537 115.700 -0.259 0.000 2.474 21 S HA 0.066 4.529 4.470 -0.011 0.000 0.276 21 S C 1.033 175.652 174.600 0.033 0.000 1.227 21 S CA -0.350 57.804 58.200 -0.076 0.000 1.050 21 S CB 0.744 63.863 63.200 -0.134 0.000 0.939 21 S HN 0.562 nan 8.310 nan 0.000 0.490 22 E N 3.238 123.502 120.200 0.108 0.000 2.072 22 E HA -0.094 4.249 4.350 -0.011 0.000 0.190 22 E C 2.083 178.726 176.600 0.072 0.000 0.982 22 E CA 2.092 58.540 56.400 0.080 0.000 0.803 22 E CB -0.358 29.396 29.700 0.090 0.000 0.755 22 E HN 0.886 nan 8.360 nan 0.000 0.453 23 T N -1.289 113.333 114.554 0.115 0.000 2.833 23 T HA -0.118 4.225 4.350 -0.011 0.000 0.269 23 T C 1.673 176.402 174.700 0.048 0.000 1.054 23 T CA 1.334 63.496 62.100 0.104 0.000 1.135 23 T CB -0.224 68.747 68.868 0.172 0.000 0.869 23 T HN 0.179 nan 8.240 nan 0.000 0.466 24 L N -0.217 121.008 121.223 0.003 0.000 2.640 24 L HA 0.317 4.650 4.340 -0.011 0.000 0.230 24 L C 0.259 177.143 176.870 0.025 0.000 1.123 24 L CA -0.413 54.394 54.840 -0.055 0.000 0.900 24 L CB -0.154 41.762 42.059 -0.237 0.000 1.146 24 L HN 0.080 nan 8.230 nan 0.000 0.484 25 K N 0.502 120.913 120.400 0.018 0.000 3.156 25 K HA -0.163 4.150 4.320 -0.011 0.000 0.266 25 K C -0.369 176.292 176.600 0.102 0.000 0.966 25 K CA 0.434 56.752 56.287 0.053 0.000 0.719 25 K CB -2.328 30.172 32.500 -0.000 0.000 1.333 25 K HN 0.319 nan 8.250 nan 0.000 0.468 26 S N -0.376 115.320 115.700 -0.007 0.000 2.564 26 S HA 0.359 4.823 4.470 -0.011 0.000 0.274 26 S C -0.045 174.491 174.600 -0.106 0.000 1.124 26 S CA -1.046 57.118 58.200 -0.061 0.000 0.869 26 S CB 2.928 66.050 63.200 -0.130 0.000 1.105 26 S HN 0.364 nan 8.310 nan 0.000 0.472 30 F N -0.013 119.952 119.950 0.026 0.000 2.685 30 F HA 0.982 5.503 4.527 -0.010 0.000 0.315 30 F C -1.012 174.780 175.800 -0.013 0.000 1.126 30 F CA -1.608 56.428 58.000 0.058 0.000 0.950 30 F CB 0.856 39.977 39.000 0.202 0.000 1.360 30 F HN 0.761 nan 8.300 nan 0.000 0.469 31 A N 1.173 124.132 122.820 0.231 0.000 2.350 31 A HA 0.851 5.165 4.320 -0.011 0.000 0.324 31 A C -1.679 176.073 177.584 0.281 0.000 1.118 31 A CA -0.890 51.254 52.037 0.178 0.000 0.783 31 A CB 1.603 20.746 19.000 0.239 0.000 1.236 31 A HN 0.907 nan 8.150 nan 0.000 0.457 32 V N 2.160 122.242 119.914 0.281 0.000 2.577 32 V HA 0.310 4.424 4.120 -0.011 0.000 0.303 32 V C -1.382 174.820 176.094 0.181 0.000 1.042 32 V CA -0.455 61.892 62.300 0.079 0.000 0.872 32 V CB 1.517 33.114 31.823 -0.377 0.000 0.998 32 V HN 0.834 nan 8.190 nan 0.000 0.423 33 Y N 4.946 125.265 120.300 0.032 0.000 2.328 33 Y HA 0.696 5.240 4.550 -0.010 0.000 0.337 33 Y C -0.428 175.504 175.900 0.053 0.000 1.008 33 Y CA -0.711 57.456 58.100 0.112 0.000 1.129 33 Y CB 1.688 40.298 38.460 0.249 0.000 1.185 33 Y HN 0.405 nan 8.280 nan 0.000 0.476 34 V N 9.532 129.105 119.914 -0.568 0.000 2.357 34 V HA 0.399 4.513 4.120 -0.011 0.000 0.284 34 V C -2.106 173.580 176.094 -0.679 0.000 1.018 34 V CA -1.861 60.192 62.300 -0.411 0.000 0.841 34 V CB 1.187 32.947 31.823 -0.106 0.000 0.991 34 V HN 0.712 nan 8.190 nan 0.000 0.437 35 P HA 0.287 nan 4.420 nan 0.000 0.276 35 P C -2.226 175.032 177.300 -0.069 0.000 1.252 35 P CA -1.789 61.193 63.100 -0.197 0.000 0.802 35 P CB 0.807 32.522 31.700 0.025 0.000 1.035 36 P HA -0.153 nan 4.420 nan 0.000 0.219 36 P C 1.476 178.820 177.300 0.073 0.000 1.146 36 P CA 1.694 64.827 63.100 0.054 0.000 0.808 36 P CB 0.005 31.762 31.700 0.095 0.000 0.779 37 K N 0.322 120.765 120.400 0.072 0.000 2.209 37 K HA -0.077 4.236 4.320 -0.011 0.000 0.204 37 K C 1.936 178.584 176.600 0.080 0.000 1.048 37 K CA 1.148 57.488 56.287 0.088 0.000 0.940 37 K CB -0.464 32.075 32.500 0.065 0.000 0.729 37 K HN -0.022 nan 8.250 nan 0.000 0.451 38 A N 0.774 123.616 122.820 0.036 0.000 2.172 38 A HA -0.031 4.282 4.320 -0.011 0.000 0.216 38 A C 1.774 179.358 177.584 -0.000 0.000 1.154 38 A CA 0.713 52.762 52.037 0.020 0.000 0.701 38 A CB -0.483 18.518 19.000 0.003 0.000 0.789 38 A HN 0.327 nan 8.150 nan 0.000 0.465 39 I N -1.341 119.220 120.570 -0.016 0.000 2.361 39 I HA -0.214 3.949 4.170 -0.011 0.000 0.251 39 I C 2.170 178.135 176.117 -0.254 0.000 1.133 39 I CA 1.149 62.368 61.300 -0.134 0.000 1.413 39 I CB -0.322 37.581 38.000 -0.162 0.000 1.073 39 I HN 0.423 nan 8.210 nan 0.000 0.424 40 H N 0.245 119.319 119.070 0.007 0.000 2.729 40 H HA 0.258 4.807 4.556 -0.011 0.000 0.263 40 H C 0.238 175.569 175.328 0.004 0.000 0.961 40 H CA 0.359 56.410 56.048 0.006 0.000 1.217 40 H CB 0.760 30.526 29.762 0.007 0.000 1.447 40 H HN 0.467 nan 8.280 nan 0.000 0.496 41 E N 0.475 120.739 120.200 0.107 0.000 2.407 41 E HA 0.376 4.719 4.350 -0.011 0.000 0.279 41 E C -3.265 173.359 176.600 0.040 0.000 1.012 41 E CA -2.357 54.081 56.400 0.064 0.000 0.800 41 E CB 2.216 31.954 29.700 0.063 0.000 1.276 41 E HN -0.211 nan 8.360 nan 0.000 0.452 42 P HA 0.093 nan 4.420 nan 0.000 0.268 42 P C -0.730 176.584 177.300 0.023 0.000 1.204 42 P CA -0.178 62.936 63.100 0.023 0.000 0.768 42 P CB 0.468 32.178 31.700 0.017 0.000 0.842 43 C N 5.450 124.761 119.300 0.020 0.000 2.435 43 C HA 0.538 4.991 4.460 -0.011 0.000 0.333 43 C C -2.026 172.971 174.990 0.011 0.000 1.202 43 C CA -1.703 57.325 59.018 0.016 0.000 1.830 43 C CB 1.281 29.029 27.740 0.012 0.000 2.326 43 C HN 0.520 nan 8.230 nan 0.000 0.507 44 P HA 0.189 nan 4.420 nan 0.000 0.270 44 P C -1.071 176.231 177.300 0.002 0.000 1.223 44 P CA 0.244 63.358 63.100 0.023 0.000 0.785 44 P CB 0.451 32.173 31.700 0.036 0.000 0.923 45 V N 2.344 122.262 119.914 0.007 0.000 2.495 45 V HA 0.290 4.403 4.120 -0.011 0.000 0.298 45 V C 0.405 176.488 176.094 -0.018 0.000 1.031 45 V CA -0.812 61.440 62.300 -0.080 0.000 0.871 45 V CB 1.801 33.529 31.823 -0.158 0.000 0.988 45 V HN 0.426 nan 8.190 nan 0.000 0.432 46 V N 0.958 120.827 119.914 -0.076 0.000 2.435 46 V HA 0.645 4.759 4.120 -0.011 0.000 0.290 46 V C -1.152 174.950 176.094 0.014 0.000 1.030 46 V CA -0.821 61.486 62.300 0.013 0.000 0.881 46 V CB 1.199 32.999 31.823 -0.039 0.000 0.983 46 V HN 0.811 nan 8.190 nan 0.000 0.445 47 W N 3.932 125.301 121.300 0.115 0.000 2.349 47 W HA 0.574 5.228 4.660 -0.010 0.000 0.309 47 W C -0.558 176.030 176.519 0.115 0.000 1.083 47 W CA -0.538 56.852 57.345 0.074 0.000 1.224 47 W CB 1.150 30.600 29.460 -0.016 0.000 1.256 47 W HN 0.754 nan 8.180 nan 0.000 0.461 48 Y N 4.695 125.034 120.300 0.065 0.000 2.342 48 Y HA 0.542 5.087 4.550 -0.009 0.000 0.338 48 Y C -0.586 175.243 175.900 -0.118 0.000 0.965 48 Y CA -0.844 57.107 58.100 -0.250 0.000 1.159 48 Y CB 0.609 38.779 38.460 -0.484 0.000 1.157 48 Y HN 0.189 nan 8.280 nan 0.000 0.486 49 L N 5.965 126.909 121.223 -0.465 0.000 2.289 49 L HA 0.450 4.783 4.340 -0.011 0.000 0.285 49 L C 0.130 176.814 176.870 -0.309 0.000 1.049 49 L CA -0.502 54.142 54.840 -0.327 0.000 0.804 49 L CB 1.445 43.093 42.059 -0.684 0.000 1.195 49 L HN 0.630 nan 8.230 nan 0.000 0.428 50 S N 0.945 116.711 115.700 0.110 0.000 2.693 50 S HA 0.616 5.079 4.470 -0.011 0.000 0.276 50 S C 0.416 175.110 174.600 0.157 0.000 1.192 50 S CA -0.460 57.873 58.200 0.221 0.000 0.994 50 S CB 1.818 65.216 63.200 0.330 0.000 1.012 50 S HN 0.762 nan 8.310 nan 0.000 0.550 51 G N -0.135 108.742 108.800 0.129 0.000 2.532 51 G HA2 0.550 4.503 3.960 -0.011 0.000 0.291 51 G HA3 0.550 4.503 3.960 -0.011 0.000 0.291 51 G C -0.501 174.359 174.900 -0.067 0.000 1.349 51 G CA -0.969 44.092 45.100 -0.065 0.000 1.038 51 G HN 0.618 nan 8.290 nan 0.000 0.518 52 L N 0.685 121.800 121.223 -0.181 0.000 2.559 52 L HA 0.063 4.397 4.340 -0.011 0.000 0.282 52 L C 1.856 178.751 176.870 0.043 0.000 1.232 52 L CA 1.617 56.398 54.840 -0.098 0.000 0.885 52 L CB 0.500 42.548 42.059 -0.018 0.000 1.131 52 L HN 1.148 nan 8.230 nan 0.000 0.498 53 T N -1.019 113.573 114.554 0.063 0.000 7.013 53 T HA -0.231 4.113 4.350 -0.011 0.000 0.288 53 T C 0.295 175.021 174.700 0.044 0.000 2.146 53 T CA 0.667 62.809 62.100 0.071 0.000 3.498 53 T CB -2.131 66.764 68.868 0.046 0.000 1.517 53 T HN 0.559 nan 8.240 nan 0.000 1.113 54 C N 2.859 122.191 119.300 0.052 0.000 2.443 54 C HA 0.813 5.266 4.460 -0.011 0.000 0.369 54 C C 1.684 176.700 174.990 0.044 0.000 1.241 54 C CA 0.156 59.207 59.018 0.054 0.000 2.413 54 C CB 1.191 29.004 27.740 0.123 0.000 2.451 54 C HN 0.917 nan 8.230 nan 0.000 0.595 55 T N -1.470 113.089 114.554 0.008 0.000 2.819 55 T HA 0.292 4.635 4.350 -0.011 0.000 0.271 55 T C 1.347 176.077 174.700 0.051 0.000 0.986 55 T CA -0.002 62.122 62.100 0.040 0.000 0.989 55 T CB 0.188 69.049 68.868 -0.012 0.000 1.396 55 T HN 0.842 nan 8.240 nan 0.000 0.597 56 H N -0.087 119.050 119.070 0.112 0.000 2.457 56 H HA -0.039 4.510 4.556 -0.011 0.000 0.297 56 H C 1.999 177.351 175.328 0.041 0.000 1.092 56 H CA 1.621 57.739 56.048 0.118 0.000 1.309 56 H CB -1.009 28.840 29.762 0.145 0.000 1.382 56 H HN 0.688 nan 8.280 nan 0.000 0.535 57 A N 1.655 123.983 122.820 -0.820 0.000 1.933 57 A HA -0.231 4.083 4.320 -0.011 0.000 0.218 57 A C 2.202 179.574 177.584 -0.353 0.000 1.175 57 A CA 1.514 53.176 52.037 -0.625 0.000 0.628 57 A CB -0.548 18.101 19.000 -0.586 0.000 0.814 57 A HN 0.551 nan 8.150 nan 0.000 0.444 58 N N -0.246 118.259 118.700 -0.325 0.000 2.058 58 N HA -0.044 4.690 4.740 -0.011 0.000 0.191 58 N C 0.983 176.064 175.510 -0.714 0.000 1.037 58 N CA 1.063 53.836 53.050 -0.463 0.000 0.848 58 N CB -0.717 37.545 38.487 -0.375 0.000 1.021 58 N HN 0.336 nan 8.380 nan 0.000 0.422 62 K N 0.545 120.708 120.400 -0.396 0.000 2.402 62 K HA 0.220 4.533 4.320 -0.011 0.000 0.203 62 K C 1.608 178.034 176.600 -0.290 0.000 1.077 62 K CA 0.539 56.599 56.287 -0.379 0.000 1.051 62 K CB 1.219 33.429 32.500 -0.483 0.000 0.907 62 K HN 0.074 nan 8.250 nan 0.000 0.554 63 G N 1.668 110.295 108.800 -0.289 0.000 2.534 63 G HA2 -0.186 3.767 3.960 -0.011 0.000 0.217 63 G HA3 -0.186 3.767 3.960 -0.011 0.000 0.217 63 G C -0.050 174.748 174.900 -0.170 0.000 1.128 63 G CA 0.079 45.099 45.100 -0.134 0.000 0.784 63 G HN 0.368 nan 8.290 nan 0.000 0.542 64 E N -1.317 118.713 120.200 -0.283 0.000 2.252 64 E HA -0.306 4.037 4.350 -0.011 0.000 0.218 64 E C 0.544 177.011 176.600 -0.220 0.000 1.253 64 E CA 0.649 56.888 56.400 -0.268 0.000 0.705 64 E CB -2.074 27.525 29.700 -0.169 0.000 1.172 64 E HN 0.977 nan 8.360 nan 0.000 0.369 65 Y N -2.372 117.813 120.300 -0.193 0.000 2.497 65 Y HA 0.284 4.830 4.550 -0.007 0.000 0.265 65 Y C 2.105 177.847 175.900 -0.264 0.000 1.111 65 Y CA -0.306 57.698 58.100 -0.159 0.000 1.288 65 Y CB 0.008 38.417 38.460 -0.085 0.000 1.082 65 Y HN -0.091 nan 8.280 nan 0.000 0.536 66 R N 1.149 121.324 120.500 -0.543 0.000 2.092 66 R HA -0.038 4.296 4.340 -0.011 0.000 0.231 66 R C 1.458 177.395 176.300 -0.604 0.000 1.119 66 R CA 0.715 56.420 56.100 -0.659 0.000 0.970 66 R CB -0.136 29.711 30.300 -0.755 0.000 0.864 66 R HN 0.305 nan 8.270 nan 0.000 0.440 70 S N 0.402 116.237 115.700 0.225 0.000 2.356 70 S HA -0.212 4.251 4.470 -0.011 0.000 0.223 70 S C 1.819 176.497 174.600 0.130 0.000 1.032 70 S CA 2.101 60.452 58.200 0.252 0.000 1.005 70 S CB -0.262 63.105 63.200 0.278 0.000 0.867 70 S HN 0.576 nan 8.310 nan 0.000 0.449 71 E N 0.128 120.366 120.200 0.063 0.000 2.077 71 E HA -0.105 4.238 4.350 -0.011 0.000 0.193 71 E C 1.900 178.530 176.600 0.050 0.000 0.989 71 E CA 1.321 57.748 56.400 0.045 0.000 0.800 71 E CB -0.193 29.512 29.700 0.008 0.000 0.746 71 E HN 0.586 nan 8.360 nan 0.000 0.452 72 L N -0.530 120.727 121.223 0.056 0.000 2.492 72 L HA 0.175 4.508 4.340 -0.011 0.000 0.223 72 L C 1.213 178.119 176.870 0.061 0.000 1.132 72 L CA 0.349 55.221 54.840 0.054 0.000 0.850 72 L CB 0.105 42.198 42.059 0.056 0.000 0.966 72 L HN 0.407 nan 8.230 nan 0.000 0.454 73 G N 1.330 110.178 108.800 0.080 0.000 2.256 73 G HA2 -0.255 3.699 3.960 -0.011 0.000 0.272 73 G HA3 -0.255 3.699 3.960 -0.011 0.000 0.272 73 G C -0.221 174.719 174.900 0.067 0.000 1.076 73 G CA -0.210 44.933 45.100 0.072 0.000 0.882 73 G HN 0.216 nan 8.290 nan 0.000 0.497 74 L N -0.133 121.148 121.223 0.096 0.000 2.307 74 L HA 0.573 4.907 4.340 -0.011 0.000 0.284 74 L C 0.744 177.663 176.870 0.082 0.000 1.023 74 L CA -1.359 53.528 54.840 0.078 0.000 0.810 74 L CB 1.961 44.071 42.059 0.086 0.000 1.231 74 L HN -0.044 nan 8.230 nan 0.000 0.423 75 V N 4.154 124.068 119.914 -0.000 0.000 2.508 75 V HA 0.153 4.266 4.120 -0.011 0.000 0.281 75 V C 0.187 176.224 176.094 -0.096 0.000 1.041 75 V CA -0.316 61.944 62.300 -0.067 0.000 1.016 75 V CB 1.527 33.260 31.823 -0.149 0.000 0.984 75 V HN 0.427 nan 8.190 nan 0.000 0.478 76 V N 6.295 126.173 119.914 -0.061 0.000 2.357 76 V HA 0.397 4.510 4.120 -0.011 0.000 0.284 76 V C -0.139 175.818 176.094 -0.229 0.000 1.018 76 V CA -0.536 61.671 62.300 -0.155 0.000 0.841 76 V CB 1.680 33.335 31.823 -0.279 0.000 0.991 76 V HN 0.596 nan 8.190 nan 0.000 0.437 77 V N 3.867 123.572 119.914 -0.348 0.000 2.398 77 V HA 0.391 4.504 4.120 -0.011 0.000 0.286 77 V C -0.139 175.902 176.094 -0.089 0.000 1.026 77 V CA -0.368 61.718 62.300 -0.357 0.000 0.868 77 V CB 1.618 32.881 31.823 -0.934 0.000 0.982 77 V HN 0.976 nan 8.190 nan 0.000 0.443 78 C N 6.986 126.332 119.300 0.077 0.000 2.437 78 C HA 0.486 4.939 4.460 -0.011 0.000 0.307 78 C C -2.293 172.899 174.990 0.337 0.000 1.093 78 C CA -1.290 57.855 59.018 0.211 0.000 1.463 78 C CB 0.472 28.319 27.740 0.179 0.000 1.926 78 C HN 0.635 nan 8.230 nan 0.000 0.420 79 P HA 0.214 nan 4.420 nan 0.000 0.275 79 P C 0.065 177.614 177.300 0.416 0.000 1.266 79 P CA -0.054 63.309 63.100 0.438 0.000 0.793 79 P CB 0.708 32.671 31.700 0.438 0.000 1.074 80 D N -1.022 119.623 120.400 0.408 0.000 2.356 80 D HA 0.084 4.717 4.640 -0.011 0.000 0.258 80 D C 0.970 177.400 176.300 0.217 0.000 1.279 80 D CA 0.461 54.629 54.000 0.279 0.000 1.016 80 D CB 0.445 41.367 40.800 0.204 0.000 1.107 80 D HN 0.376 nan 8.370 nan 0.000 0.544 81 T N -3.390 111.211 114.554 0.078 0.000 3.003 81 T HA 0.269 4.613 4.350 -0.011 0.000 0.261 81 T C 0.454 175.028 174.700 -0.210 0.000 1.003 81 T CA 0.112 62.168 62.100 -0.073 0.000 0.917 81 T CB -0.080 68.747 68.868 -0.067 0.000 1.084 81 T HN 0.349 nan 8.240 nan 0.000 0.522 82 S N 0.538 116.150 115.700 -0.146 0.000 2.611 82 S HA 0.659 5.123 4.470 -0.011 0.000 0.268 82 S C -3.412 171.014 174.600 -0.290 0.000 1.156 82 S CA -1.356 56.709 58.200 -0.224 0.000 0.817 82 S CB 1.220 64.354 63.200 -0.110 0.000 1.122 82 S HN 0.025 nan 8.310 nan 0.000 0.466 83 P HA 0.332 nan 4.420 nan 0.000 0.269 83 P C -1.004 176.126 177.300 -0.284 0.000 1.217 83 P CA -0.258 62.598 63.100 -0.407 0.000 0.783 83 P CB 0.228 31.622 31.700 -0.510 0.000 0.898 84 R N 0.074 120.449 120.500 -0.209 0.000 2.771 84 R HA 0.801 5.135 4.340 -0.011 0.000 0.274 84 R C -0.034 176.185 176.300 -0.134 0.000 0.987 84 R CA -0.531 55.491 56.100 -0.130 0.000 0.908 84 R CB 2.146 32.404 30.300 -0.070 0.000 1.213 84 R HN 0.917 nan 8.270 nan 0.000 0.468 85 G N 1.029 109.768 108.800 -0.101 0.000 2.312 85 G HA2 -0.121 3.832 3.960 -0.011 0.000 0.347 85 G HA3 -0.121 3.832 3.960 -0.011 0.000 0.347 85 G C 0.025 174.880 174.900 -0.076 0.000 1.564 85 G CA -0.381 44.666 45.100 -0.089 0.000 0.981 85 G HN 0.563 nan 8.290 nan 0.000 0.678 86 N N -0.381 118.291 118.700 -0.045 0.000 2.453 86 N HA -0.045 4.688 4.740 -0.011 0.000 0.183 86 N C 1.018 176.509 175.510 -0.031 0.000 1.041 86 N CA 2.122 55.156 53.050 -0.027 0.000 0.900 86 N CB 0.109 38.589 38.487 -0.013 0.000 0.961 86 N HN 0.631 nan 8.380 nan 0.000 0.443 87 D N -0.892 119.476 120.400 -0.053 0.000 2.462 87 D HA 0.100 4.733 4.640 -0.011 0.000 0.221 87 D C -0.468 175.771 176.300 -0.100 0.000 1.173 87 D CA -0.604 53.371 54.000 -0.041 0.000 0.831 87 D CB -0.297 40.504 40.800 0.002 0.000 1.001 87 D HN -0.009 nan 8.370 nan 0.000 0.499 88 V N 2.928 122.723 119.914 -0.199 0.000 2.488 88 V HA 0.264 4.377 4.120 -0.011 0.000 0.277 88 V C -1.739 174.356 176.094 0.002 0.000 1.046 88 V CA -1.265 60.855 62.300 -0.298 0.000 0.986 88 V CB 1.008 32.602 31.823 -0.380 0.000 0.989 88 V HN 0.139 nan 8.190 nan 0.000 0.475 89 P HA 0.289 nan 4.420 nan 0.000 0.270 89 P C -0.869 176.639 177.300 0.348 0.000 1.223 89 P CA 0.062 63.197 63.100 0.058 0.000 0.785 89 P CB 1.030 32.559 31.700 -0.286 0.000 0.923 90 D N -0.651 119.935 120.400 0.310 0.000 2.671 90 D HA 0.176 4.810 4.640 -0.011 0.000 0.273 90 D C -1.452 175.047 176.300 0.332 0.000 1.264 90 D CA -0.438 53.803 54.000 0.401 0.000 0.788 90 D CB 1.270 42.211 40.800 0.236 0.000 1.324 90 D HN 0.238 nan 8.370 nan 0.000 0.424 91 E N 1.980 122.316 120.200 0.227 0.000 2.121 91 E HA 0.178 4.521 4.350 -0.011 0.000 0.255 91 E C 0.653 177.308 176.600 0.092 0.000 0.906 91 E CA -0.478 55.996 56.400 0.123 0.000 0.745 91 E CB 1.757 31.480 29.700 0.039 0.000 1.155 91 E HN 0.340 nan 8.360 nan 0.000 0.424 92 L N 3.546 124.823 121.223 0.090 0.000 1.991 92 L HA -0.280 4.053 4.340 -0.011 0.000 0.221 92 L C 2.248 179.174 176.870 0.092 0.000 1.079 92 L CA 2.828 57.719 54.840 0.085 0.000 0.778 92 L CB -0.546 41.553 42.059 0.067 0.000 0.893 92 L HN 0.593 nan 8.230 nan 0.000 0.437 93 T N -3.751 110.853 114.554 0.084 0.000 3.086 93 T HA 0.095 4.438 4.350 -0.011 0.000 0.250 93 T C 0.796 175.567 174.700 0.119 0.000 1.074 93 T CA -0.021 62.143 62.100 0.106 0.000 0.988 93 T CB -0.641 68.280 68.868 0.088 0.000 0.988 93 T HN 0.266 nan 8.240 nan 0.000 0.530 94 N N 2.211 120.947 118.700 0.060 0.000 2.521 94 N HA 0.102 4.835 4.740 -0.011 0.000 0.236 94 N C 0.826 176.340 175.510 0.006 0.000 1.067 94 N CA -1.221 51.809 53.050 -0.033 0.000 0.939 94 N CB 0.160 38.590 38.487 -0.095 0.000 1.201 94 N HN 0.582 nan 8.380 nan 0.000 0.511 95 W N 2.519 123.841 121.300 0.037 0.000 2.721 95 W HA 0.047 4.702 4.660 -0.008 0.000 0.245 95 W C -0.232 176.296 176.519 0.014 0.000 1.276 95 W CA -0.401 56.962 57.345 0.031 0.000 1.342 95 W CB -0.368 29.121 29.460 0.047 0.000 1.135 95 W HN 0.385 nan 8.180 nan 0.000 0.654 99 K N 0.968 121.551 120.400 0.305 0.000 2.448 99 K HA 0.407 4.721 4.320 -0.011 0.000 0.278 99 K C 1.116 177.788 176.600 0.120 0.000 1.009 99 K CA 1.118 57.522 56.287 0.196 0.000 0.995 99 K CB 0.718 33.303 32.500 0.141 0.000 0.917 99 K HN 1.599 nan 8.250 nan 0.000 0.481 100 G N 1.446 110.283 108.800 0.061 0.000 2.166 100 G HA2 -0.288 3.665 3.960 -0.011 0.000 0.260 100 G HA3 -0.288 3.665 3.960 -0.011 0.000 0.260 100 G C 0.252 175.128 174.900 -0.041 0.000 0.986 100 G CA 0.385 45.497 45.100 0.020 0.000 0.683 100 G HN 0.752 nan 8.290 nan 0.000 0.527 101 A N -0.771 122.033 122.820 -0.028 0.000 3.165 101 A HA 0.725 5.038 4.320 -0.011 0.000 0.212 101 A C 1.440 179.032 177.584 0.013 0.000 0.935 101 A CA 0.996 52.967 52.037 -0.110 0.000 1.100 101 A CB -0.047 18.965 19.000 0.020 0.000 1.260 101 A HN 1.452 nan 8.150 nan 0.000 0.532 102 G N -1.169 107.541 108.800 -0.150 0.000 2.650 102 G HA2 0.196 4.149 3.960 -0.011 0.000 0.214 102 G HA3 0.196 4.149 3.960 -0.011 0.000 0.214 102 G C 0.652 175.369 174.900 -0.306 0.000 1.136 102 G CA 0.516 45.517 45.100 -0.165 0.000 0.789 102 G HN 0.715 nan 8.290 nan 0.000 0.536 103 F N -1.769 117.923 119.950 -0.431 0.000 3.100 103 F HA -0.299 4.222 4.527 -0.010 0.000 0.284 103 F C 0.548 176.315 175.800 -0.055 0.000 0.875 103 F CA 0.666 58.523 58.000 -0.239 0.000 1.039 103 F CB -2.490 36.371 39.000 -0.231 0.000 1.111 103 F HN 0.341 nan 8.300 nan 0.000 0.575 104 Y N -2.666 117.660 120.300 0.044 0.000 3.225 104 Y HA -0.146 4.397 4.550 -0.012 0.000 0.211 104 Y C 0.520 176.478 175.900 0.098 0.000 1.223 104 Y CA 0.379 58.515 58.100 0.061 0.000 1.284 104 Y CB -1.696 36.767 38.460 0.005 0.000 1.367 104 Y HN 0.262 nan 8.280 nan 0.000 0.566 105 L N -3.109 118.077 121.223 -0.062 0.000 2.309 105 L HA 0.873 5.207 4.340 -0.011 0.000 0.261 105 L C -0.608 176.130 176.870 -0.220 0.000 1.021 105 L CA -1.445 53.120 54.840 -0.458 0.000 0.823 105 L CB 1.454 42.844 42.059 -1.114 0.000 1.366 105 L HN -0.219 nan 8.230 nan 0.000 0.423 106 D N 1.966 122.282 120.400 -0.140 0.000 2.396 106 D HA 0.556 5.189 4.640 -0.011 0.000 0.225 106 D C -0.053 176.230 176.300 -0.028 0.000 1.121 106 D CA 0.204 54.225 54.000 0.035 0.000 0.853 106 D CB 1.677 42.595 40.800 0.197 0.000 1.043 106 D HN 0.970 nan 8.370 nan 0.000 0.500 107 A N 1.900 124.714 122.820 -0.010 0.000 2.425 107 A HA 0.359 4.672 4.320 -0.011 0.000 0.249 107 A C 1.315 178.985 177.584 0.143 0.000 1.084 107 A CA -0.072 52.012 52.037 0.077 0.000 0.781 107 A CB 0.314 19.450 19.000 0.225 0.000 1.019 107 A HN 0.574 nan 8.150 nan 0.000 0.490 108 T N -1.146 113.501 114.554 0.154 0.000 2.969 108 T HA 0.175 4.518 4.350 -0.011 0.000 0.250 108 T C 0.257 175.045 174.700 0.146 0.000 1.021 108 T CA 0.021 62.204 62.100 0.139 0.000 1.003 108 T CB 0.045 68.990 68.868 0.128 0.000 1.040 108 T HN 0.570 nan 8.240 nan 0.000 0.492 109 E N 2.414 122.729 120.200 0.191 0.000 2.266 109 E HA 0.373 4.717 4.350 -0.011 0.000 0.277 109 E C -0.184 176.519 176.600 0.172 0.000 1.018 109 E CA -0.444 56.065 56.400 0.181 0.000 0.840 109 E CB 0.964 30.788 29.700 0.206 0.000 1.082 109 E HN 0.370 nan 8.360 nan 0.000 0.395 110 E N 2.905 123.140 120.200 0.058 0.000 2.383 110 E HA 0.074 4.417 4.350 -0.011 0.000 0.264 110 E C -1.490 174.962 176.600 -0.246 0.000 1.050 110 E CA -1.466 54.896 56.400 -0.064 0.000 0.896 110 E CB 0.523 30.188 29.700 -0.058 0.000 0.982 110 E HN 0.265 nan 8.360 nan 0.000 0.424 111 P HA 0.044 nan 4.420 nan 0.000 0.257 111 P C 0.521 177.622 177.300 -0.331 0.000 1.281 111 P CA 0.250 63.085 63.100 -0.442 0.000 0.826 111 P CB -0.006 31.386 31.700 -0.515 0.000 1.237 112 W N 0.153 121.493 121.300 0.067 0.000 2.467 112 W HA -0.000 4.653 4.660 -0.011 0.000 0.275 112 W C 2.682 179.346 176.519 0.241 0.000 1.239 112 W CA 0.491 57.911 57.345 0.126 0.000 1.266 112 W CB -1.218 28.274 29.460 0.053 0.000 1.112 112 W HN -0.058 nan 8.180 nan 0.000 0.576 113 S N 0.602 116.478 115.700 0.293 0.000 2.374 113 S HA -0.293 4.170 4.470 -0.011 0.000 0.227 113 S C 1.814 176.497 174.600 0.137 0.000 1.037 113 S CA 1.929 60.248 58.200 0.199 0.000 1.024 113 S CB -0.356 62.913 63.200 0.116 0.000 0.861 113 S HN 0.389 nan 8.310 nan 0.000 0.456 114 E N -1.011 119.230 120.200 0.068 0.000 2.058 114 E HA -0.214 4.129 4.350 -0.011 0.000 0.194 114 E C 1.504 177.974 176.600 -0.216 0.000 0.997 114 E CA 1.775 58.097 56.400 -0.130 0.000 0.801 114 E CB -0.033 29.503 29.700 -0.274 0.000 0.746 114 E HN 0.738 nan 8.360 nan 0.000 0.450 115 H N -2.906 116.257 119.070 0.155 0.000 2.788 115 H HA 0.118 4.668 4.556 -0.011 0.000 0.262 115 H C -0.193 175.107 175.328 -0.047 0.000 0.968 115 H CA -0.052 56.011 56.048 0.025 0.000 1.218 115 H CB 0.450 30.181 29.762 -0.052 0.000 1.443 115 H HN 0.040 nan 8.280 nan 0.000 0.478 116 Y N 2.895 123.301 120.300 0.177 0.000 2.735 116 Y HA 0.167 4.710 4.550 -0.011 0.000 0.354 116 Y C 0.250 176.133 175.900 -0.028 0.000 1.288 116 Y CA -0.411 57.717 58.100 0.048 0.000 1.836 116 Y CB -0.214 38.273 38.460 0.045 0.000 1.920 116 Y HN 0.166 nan 8.280 nan 0.000 0.438 120 S N 0.729 116.522 115.700 0.154 0.000 2.399 120 S HA -0.165 4.298 4.470 -0.011 0.000 0.231 120 S C 1.448 176.064 174.600 0.026 0.000 1.022 120 S CA 1.670 59.899 58.200 0.049 0.000 0.983 120 S CB -0.566 62.722 63.200 0.146 0.000 0.803 120 S HN 0.571 nan 8.310 nan 0.000 0.480 121 Y N 2.308 122.593 120.300 -0.024 0.000 2.114 121 Y HA -0.137 4.406 4.550 -0.012 0.000 0.284 121 Y C 2.200 178.055 175.900 -0.076 0.000 1.143 121 Y CA 1.204 59.296 58.100 -0.012 0.000 1.135 121 Y CB -0.572 37.908 38.460 0.033 0.000 0.980 121 Y HN 0.034 nan 8.280 nan 0.000 0.499 122 V N -0.182 119.658 119.914 -0.123 0.000 2.548 122 V HA -0.221 3.892 4.120 -0.011 0.000 0.249 122 V C 2.321 178.095 176.094 -0.533 0.000 1.055 122 V CA 2.283 64.391 62.300 -0.321 0.000 1.065 122 V CB -1.024 30.729 31.823 -0.117 0.000 0.681 122 V HN 0.703 nan 8.190 nan 0.000 0.462 123 T N -3.844 110.429 114.554 -0.468 0.000 3.037 123 T HA 0.092 4.436 4.350 -0.011 0.000 0.251 123 T C 1.362 175.857 174.700 -0.343 0.000 1.079 123 T CA 0.479 62.298 62.100 -0.468 0.000 1.067 123 T CB 0.333 68.839 68.868 -0.603 0.000 0.948 123 T HN 0.424 nan 8.240 nan 0.000 0.496 124 E N 0.918 120.955 120.200 -0.272 0.000 3.100 124 E HA 0.187 4.531 4.350 -0.011 0.000 0.191 124 E C 1.943 178.458 176.600 -0.142 0.000 1.097 124 E CA 0.175 56.475 56.400 -0.167 0.000 1.339 124 E CB -0.252 29.394 29.700 -0.090 0.000 1.330 124 E HN 0.481 nan 8.360 nan 0.000 0.511 125 E N 0.932 121.059 120.200 -0.122 0.000 2.028 125 E HA -0.142 4.201 4.350 -0.011 0.000 0.191 125 E C 2.125 178.619 176.600 -0.177 0.000 0.988 125 E CA 0.753 57.109 56.400 -0.073 0.000 0.799 125 E CB 0.103 29.846 29.700 0.072 0.000 0.755 125 E HN -0.042 nan 8.360 nan 0.000 0.447 126 L N 0.907 121.889 121.223 -0.401 0.000 2.109 126 L HA -0.020 4.314 4.340 -0.011 0.000 0.207 126 L C -1.164 175.638 176.870 -0.113 0.000 1.086 126 L CA 1.534 56.105 54.840 -0.448 0.000 0.760 126 L CB -0.924 40.690 42.059 -0.741 0.000 0.910 126 L HN 0.069 nan 8.230 nan 0.000 0.437 127 P HA -0.138 nan 4.420 nan 0.000 0.216 127 P C 1.558 178.889 177.300 0.051 0.000 1.150 127 P CA 1.863 65.045 63.100 0.137 0.000 0.837 127 P CB -0.148 31.502 31.700 -0.083 0.000 0.786 128 A N -0.746 122.057 122.820 -0.028 0.000 1.902 128 A HA -0.188 4.126 4.320 -0.011 0.000 0.217 128 A C 2.145 179.728 177.584 -0.001 0.000 1.181 128 A CA 1.462 53.489 52.037 -0.018 0.000 0.623 128 A CB -1.656 17.329 19.000 -0.025 0.000 0.818 128 A HN 0.137 nan 8.150 nan 0.000 0.443 129 L N -0.134 121.080 121.223 -0.014 0.000 2.056 129 L HA -0.121 4.212 4.340 -0.011 0.000 0.207 129 L C 2.172 179.124 176.870 0.137 0.000 1.078 129 L CA 1.483 56.350 54.840 0.044 0.000 0.749 129 L CB -0.335 41.656 42.059 -0.114 0.000 0.901 129 L HN 0.338 nan 8.230 nan 0.000 0.433 130 I N -0.435 120.184 120.570 0.082 0.000 2.226 130 I HA -0.186 3.977 4.170 -0.011 0.000 0.245 130 I C 2.503 178.744 176.117 0.207 0.000 1.100 130 I CA 1.527 62.932 61.300 0.175 0.000 1.374 130 I CB -2.193 35.775 38.000 -0.053 0.000 1.057 130 I HN 0.379 nan 8.210 nan 0.000 0.413 131 G N -0.383 108.477 108.800 0.099 0.000 2.443 131 G HA2 -0.240 3.713 3.960 -0.011 0.000 0.219 131 G HA3 -0.240 3.713 3.960 -0.011 0.000 0.219 131 G C 1.618 176.511 174.900 -0.012 0.000 1.131 131 G CA 0.271 45.401 45.100 0.049 0.000 0.775 131 G HN 0.428 nan 8.290 nan 0.000 0.547 132 Q N -0.855 118.908 119.800 -0.062 0.000 2.137 132 Q HA -0.040 4.294 4.340 -0.011 0.000 0.198 132 Q C 1.750 177.493 176.000 -0.429 0.000 0.960 132 Q CA 0.742 56.393 55.803 -0.254 0.000 0.847 132 Q CB 0.056 28.598 28.738 -0.328 0.000 0.915 132 Q HN 0.583 nan 8.270 nan 0.000 0.448 133 H N -2.200 116.778 119.070 -0.153 0.000 2.827 133 H HA 0.183 4.732 4.556 -0.011 0.000 0.269 133 H C -0.524 174.358 175.328 -0.744 0.000 1.031 133 H CA 0.135 55.912 56.048 -0.451 0.000 1.202 133 H CB 0.656 30.048 29.762 -0.617 0.000 1.511 133 H HN 0.039 nan 8.280 nan 0.000 0.517 134 F N 0.192 120.124 119.950 -0.030 0.000 2.577 134 F HA 0.372 4.892 4.527 -0.012 0.000 0.318 134 F C 0.935 176.704 175.800 -0.052 0.000 1.065 134 F CA -1.030 56.938 58.000 -0.053 0.000 0.929 134 F CB 1.776 40.726 39.000 -0.083 0.000 1.237 134 F HN -0.326 nan 8.300 nan 0.000 0.468 135 R N 1.960 122.541 120.500 0.135 0.000 4.154 135 R HA 0.548 4.881 4.340 -0.011 0.000 0.186 135 R C -1.011 175.324 176.300 0.060 0.000 1.750 135 R CA -0.088 56.048 56.100 0.061 0.000 1.431 135 R CB -0.622 29.698 30.300 0.034 0.000 1.383 135 R HN 0.668 nan 8.270 nan 0.000 0.788 136 A N 1.931 124.788 122.820 0.061 0.000 2.342 136 A HA 0.267 4.580 4.320 -0.011 0.000 0.323 136 A C -0.831 176.767 177.584 0.025 0.000 1.125 136 A CA -0.867 51.190 52.037 0.034 0.000 0.785 136 A CB 1.369 20.386 19.000 0.028 0.000 1.221 136 A HN 0.540 nan 8.150 nan 0.000 0.463 140 R N 1.683 122.194 120.500 0.017 0.000 2.363 140 R HA 0.541 4.875 4.340 -0.011 0.000 0.297 140 R C -1.188 175.163 176.300 0.084 0.000 1.208 140 R CA -0.092 56.032 56.100 0.041 0.000 1.121 140 R CB 1.275 31.595 30.300 0.033 0.000 1.124 140 R HN 0.442 nan 8.270 nan 0.000 0.561 141 Q N 0.794 120.668 119.800 0.123 0.000 2.375 141 Q HA 0.507 4.840 4.340 -0.011 0.000 0.271 141 Q C -0.812 175.437 176.000 0.415 0.000 1.074 141 Q CA -0.645 55.319 55.803 0.268 0.000 0.808 141 Q CB 2.975 31.880 28.738 0.277 0.000 1.327 141 Q HN 0.315 nan 8.270 nan 0.000 0.441 142 S N 1.377 117.331 115.700 0.423 0.000 2.632 142 S HA 0.710 5.174 4.470 -0.011 0.000 0.289 142 S C -1.292 173.413 174.600 0.175 0.000 1.115 142 S CA -0.647 57.734 58.200 0.303 0.000 0.889 142 S CB 1.481 64.725 63.200 0.073 0.000 1.116 142 S HN 0.578 nan 8.310 nan 0.000 0.486 143 I N 2.822 123.328 120.570 -0.107 0.000 2.619 143 I HA 0.723 4.886 4.170 -0.011 0.000 0.292 143 I C -1.857 174.256 176.117 -0.007 0.000 1.100 143 I CA -0.825 60.387 61.300 -0.147 0.000 1.043 143 I CB 1.219 38.801 38.000 -0.697 0.000 1.239 143 I HN 0.701 nan 8.210 nan 0.000 0.420 144 F N 5.371 125.188 119.950 -0.223 0.000 2.715 144 F HA 1.019 5.539 4.527 -0.012 0.000 0.318 144 F C -0.583 175.030 175.800 -0.312 0.000 1.141 144 F CA -1.151 56.754 58.000 -0.160 0.000 0.950 144 F CB 1.023 40.066 39.000 0.072 0.000 1.374 144 F HN 0.609 nan 8.300 nan 0.000 0.477 145 G N -0.657 107.863 108.800 -0.467 0.000 2.451 145 G HA2 0.358 4.311 3.960 -0.011 0.000 0.292 145 G HA3 0.358 4.311 3.960 -0.011 0.000 0.292 145 G C -2.601 172.086 174.900 -0.355 0.000 1.427 145 G CA -0.883 43.725 45.100 -0.820 0.000 0.792 145 G HN 1.211 nan 8.290 nan 0.000 0.498 146 H N 0.480 119.283 119.070 -0.445 0.000 2.511 146 H HA 0.609 5.159 4.556 -0.010 0.000 0.328 146 H C 0.355 175.630 175.328 -0.088 0.000 1.044 146 H CA 0.511 56.476 56.048 -0.138 0.000 1.212 146 H CB 1.130 30.804 29.762 -0.146 0.000 1.428 146 H HN 1.036 nan 8.280 nan 0.000 0.483 150 G N 0.675 109.360 108.800 -0.192 0.000 2.402 150 G HA2 -0.091 3.862 3.960 -0.011 0.000 0.216 150 G HA3 -0.091 3.862 3.960 -0.011 0.000 0.216 150 G C 1.392 176.201 174.900 -0.152 0.000 1.162 150 G CA 1.844 46.849 45.100 -0.158 0.000 0.777 150 G HN 0.662 nan 8.290 nan 0.000 0.539 151 H N 0.634 119.610 119.070 -0.157 0.000 2.352 151 H HA 0.020 4.569 4.556 -0.011 0.000 0.299 151 H C 2.563 177.840 175.328 -0.086 0.000 1.097 151 H CA 2.174 58.164 56.048 -0.096 0.000 1.311 151 H CB -0.658 29.100 29.762 -0.006 0.000 1.377 151 H HN 0.195 nan 8.280 nan 0.000 0.504 152 G N 0.941 109.481 108.800 -0.434 0.000 2.433 152 G HA2 -0.135 3.818 3.960 -0.011 0.000 0.216 152 G HA3 -0.135 3.818 3.960 -0.011 0.000 0.216 152 G C 1.053 175.647 174.900 -0.511 0.000 1.186 152 G CA 0.860 45.600 45.100 -0.600 0.000 0.779 152 G HN 0.767 nan 8.290 nan 0.000 0.543 156 I N 2.794 123.316 120.570 -0.081 0.000 2.226 156 I HA 0.014 4.177 4.170 -0.011 0.000 0.245 156 I C 3.125 179.204 176.117 -0.063 0.000 1.100 156 I CA 1.721 63.008 61.300 -0.021 0.000 1.374 156 I CB -0.385 37.488 38.000 -0.212 0.000 1.057 156 I HN 0.559 nan 8.210 nan 0.000 0.413 157 A N 0.887 123.543 122.820 -0.273 0.000 1.858 157 A HA -0.179 4.134 4.320 -0.011 0.000 0.216 157 A C 2.270 179.808 177.584 -0.077 0.000 1.190 157 A CA 1.432 53.243 52.037 -0.376 0.000 0.617 157 A CB -0.994 17.395 19.000 -1.019 0.000 0.827 157 A HN 0.364 nan 8.150 nan 0.000 0.443 158 L N -0.813 120.419 121.223 0.014 0.000 2.081 158 L HA -0.230 4.104 4.340 -0.011 0.000 0.212 158 L C 2.384 179.357 176.870 0.172 0.000 1.080 158 L CA 1.818 56.774 54.840 0.193 0.000 0.754 158 L CB -0.307 41.865 42.059 0.190 0.000 0.893 158 L HN 0.362 nan 8.230 nan 0.000 0.433 159 K N -0.627 119.851 120.400 0.130 0.000 2.400 159 K HA 0.083 4.396 4.320 -0.011 0.000 0.194 159 K C 0.200 176.902 176.600 0.170 0.000 1.033 159 K CA 0.310 56.675 56.287 0.129 0.000 1.021 159 K CB 0.258 32.822 32.500 0.106 0.000 0.808 159 K HN 0.306 nan 8.250 nan 0.000 0.505 160 N N 1.103 119.934 118.700 0.218 0.000 2.672 160 N HA 0.094 4.827 4.740 -0.011 0.000 0.295 160 N C -2.404 173.286 175.510 0.301 0.000 1.924 160 N CA -0.812 52.372 53.050 0.223 0.000 0.851 160 N CB 1.347 39.980 38.487 0.244 0.000 1.281 160 N HN -0.007 nan 8.380 nan 0.000 0.494 161 P HA -0.092 nan 4.420 nan 0.000 0.220 161 P C 0.912 178.358 177.300 0.243 0.000 1.148 161 P CA 1.239 64.595 63.100 0.426 0.000 0.803 161 P CB 0.579 32.464 31.700 0.308 0.000 0.782 162 E N -0.131 120.138 120.200 0.115 0.000 2.358 162 E HA -0.036 4.308 4.350 -0.011 0.000 0.195 162 E C 2.071 178.647 176.600 -0.040 0.000 1.010 162 E CA 0.472 56.888 56.400 0.026 0.000 0.856 162 E CB -0.242 29.459 29.700 0.002 0.000 0.795 162 E HN 0.410 nan 8.360 nan 0.000 0.504 163 R N -0.509 119.927 120.500 -0.107 0.000 2.161 163 R HA 0.114 4.447 4.340 -0.011 0.000 0.213 163 R C 0.248 176.194 176.300 -0.591 0.000 1.055 163 R CA 0.413 56.253 56.100 -0.433 0.000 0.996 163 R CB 0.246 30.115 30.300 -0.719 0.000 0.901 163 R HN 0.015 nan 8.270 nan 0.000 0.456 164 F N 0.240 120.278 119.950 0.147 0.000 2.507 164 F HA 0.325 4.845 4.527 -0.011 0.000 0.325 164 F C 1.045 176.997 175.800 0.253 0.000 1.116 164 F CA -1.026 57.096 58.000 0.205 0.000 0.930 164 F CB 1.746 40.865 39.000 0.199 0.000 1.146 164 F HN -0.430 nan 8.300 nan 0.000 0.447 165 K N 0.744 121.349 120.400 0.342 0.000 2.167 165 K HA 0.096 4.409 4.320 -0.011 0.000 0.203 165 K C 0.325 177.062 176.600 0.228 0.000 1.052 165 K CA 0.613 57.007 56.287 0.178 0.000 0.956 165 K CB -0.024 32.543 32.500 0.111 0.000 0.735 165 K HN 0.693 nan 8.250 nan 0.000 0.451 166 S N -1.419 114.560 115.700 0.464 0.000 2.656 166 S HA 0.520 4.983 4.470 -0.011 0.000 0.273 166 S C -1.140 173.805 174.600 0.575 0.000 1.168 166 S CA -1.090 57.453 58.200 0.571 0.000 0.817 166 S CB 2.078 65.581 63.200 0.505 0.000 1.146 166 S HN 0.182 nan 8.310 nan 0.000 0.475 167 C N 1.887 121.498 119.300 0.518 0.000 2.931 167 C HA 0.881 5.334 4.460 -0.011 0.000 0.370 167 C C -0.537 174.605 174.990 0.252 0.000 1.071 167 C CA 0.532 59.689 59.018 0.232 0.000 1.266 167 C CB 0.618 28.196 27.740 -0.271 0.000 1.691 167 C HN 1.502 nan 8.230 nan 0.000 0.511 168 S N 3.754 119.617 115.700 0.272 0.000 2.697 168 S HA 0.994 5.458 4.470 -0.011 0.000 0.289 168 S C -0.799 173.866 174.600 0.108 0.000 1.149 168 S CA -0.077 58.133 58.200 0.016 0.000 0.850 168 S CB 1.850 64.855 63.200 -0.325 0.000 1.151 168 S HN 2.309 nan 8.310 nan 0.000 0.491 169 A N 0.425 123.235 122.820 -0.016 0.000 2.566 169 A HA 0.702 5.015 4.320 -0.011 0.000 0.297 169 A C -1.743 175.741 177.584 -0.166 0.000 1.059 169 A CA -0.768 51.223 52.037 -0.076 0.000 0.691 169 A CB 0.653 19.603 19.000 -0.083 0.000 1.282 169 A HN 0.679 nan 8.150 nan 0.000 0.401 170 F N 1.587 121.572 119.950 0.058 0.000 2.410 170 F HA 0.552 5.073 4.527 -0.009 0.000 0.349 170 F C 1.255 177.205 175.800 0.251 0.000 1.117 170 F CA 0.499 58.579 58.000 0.133 0.000 1.104 170 F CB 1.779 40.739 39.000 -0.067 0.000 1.122 170 F HN 1.263 nan 8.300 nan 0.000 0.483 171 A N 3.174 126.266 122.820 0.454 0.000 2.415 171 A HA -0.179 4.135 4.320 -0.011 0.000 0.292 171 A C -2.496 175.215 177.584 0.212 0.000 1.452 171 A CA -0.418 51.814 52.037 0.326 0.000 0.750 171 A CB -2.039 17.207 19.000 0.410 0.000 1.099 171 A HN 0.366 nan 8.150 nan 0.000 0.391 172 P HA 0.355 nan 4.420 nan 0.000 0.274 172 P C 0.017 177.344 177.300 0.046 0.000 1.231 172 P CA -0.110 63.000 63.100 0.017 0.000 0.790 172 P CB 0.596 32.238 31.700 -0.097 0.000 0.951 173 I N 2.833 123.439 120.570 0.058 0.000 2.260 173 I HA -0.010 4.153 4.170 -0.011 0.000 0.297 173 I C 1.820 177.961 176.117 0.041 0.000 1.143 173 I CA -0.297 61.057 61.300 0.090 0.000 1.271 173 I CB 0.436 38.466 38.000 0.051 0.000 1.461 173 I HN 0.170 nan 8.210 nan 0.000 0.530 174 V N 2.852 122.756 119.914 -0.017 0.000 2.871 174 V HA 0.191 4.304 4.120 -0.011 0.000 0.256 174 V C 1.146 177.270 176.094 0.051 0.000 1.082 174 V CA 1.002 63.273 62.300 -0.047 0.000 1.105 174 V CB -0.123 31.643 31.823 -0.095 0.000 0.713 174 V HN 0.702 nan 8.190 nan 0.000 0.473 175 A N 1.106 123.955 122.820 0.049 0.000 3.216 175 A HA 0.649 4.962 4.320 -0.011 0.000 0.321 175 A C -1.347 176.278 177.584 0.068 0.000 1.042 175 A CA -0.705 51.376 52.037 0.073 0.000 0.838 175 A CB 0.394 19.429 19.000 0.059 0.000 1.136 175 A HN 0.336 nan 8.150 nan 0.000 0.483 176 P HA -0.103 nan 4.420 nan 0.000 0.225 176 P C 1.232 178.516 177.300 -0.027 0.000 1.148 176 P CA 1.213 64.284 63.100 -0.049 0.000 0.779 176 P CB 0.228 31.782 31.700 -0.243 0.000 0.780 177 S N 0.122 115.880 115.700 0.096 0.000 2.447 177 S HA -0.043 4.421 4.470 -0.011 0.000 0.233 177 S C 1.645 176.385 174.600 0.233 0.000 1.006 177 S CA 1.436 59.798 58.200 0.269 0.000 0.957 177 S CB -0.489 62.934 63.200 0.373 0.000 0.773 177 S HN 0.397 nan 8.310 nan 0.000 0.507 178 S N -0.145 115.635 115.700 0.134 0.000 2.846 178 S HA 0.659 5.122 4.470 -0.011 0.000 0.249 178 S C 0.016 174.666 174.600 0.082 0.000 1.028 178 S CA -0.464 57.800 58.200 0.107 0.000 1.043 178 S CB 0.474 63.728 63.200 0.091 0.000 0.990 178 S HN 0.335 nan 8.310 nan 0.000 0.564 179 A N 2.268 125.141 122.820 0.089 0.000 2.292 179 A HA 0.562 4.875 4.320 -0.011 0.000 0.319 179 A C 1.182 178.833 177.584 0.111 0.000 1.206 179 A CA -0.296 51.809 52.037 0.112 0.000 0.835 179 A CB 0.610 19.752 19.000 0.237 0.000 1.164 179 A HN 0.318 nan 8.150 nan 0.000 0.505 180 D N 2.361 122.784 120.400 0.040 0.000 2.170 180 D HA -0.262 4.371 4.640 -0.011 0.000 0.193 180 D C 1.137 177.486 176.300 0.082 0.000 1.004 180 D CA 2.193 56.200 54.000 0.012 0.000 0.860 180 D CB -0.437 40.329 40.800 -0.055 0.000 0.931 180 D HN 0.774 nan 8.370 nan 0.000 0.448 181 W N 1.261 122.486 121.300 -0.125 0.000 3.139 181 W HA 0.403 5.056 4.660 -0.012 0.000 0.260 181 W C 1.419 177.819 176.519 -0.198 0.000 1.312 181 W CA 0.360 57.596 57.345 -0.183 0.000 1.606 181 W CB -1.447 27.900 29.460 -0.189 0.000 1.118 181 W HN 0.199 nan 8.180 nan 0.000 0.675 182 S N -1.122 114.583 115.700 0.008 0.000 2.613 182 S HA 0.036 4.499 4.470 -0.011 0.000 0.235 182 S C 1.558 175.806 174.600 -0.587 0.000 1.073 182 S CA 0.431 58.332 58.200 -0.498 0.000 0.899 182 S CB -0.114 62.852 63.200 -0.391 0.000 0.818 182 S HN 0.209 nan 8.310 nan 0.000 0.484 183 E N 2.603 122.621 120.200 -0.302 0.000 2.085 183 E HA -0.078 4.265 4.350 -0.011 0.000 0.194 183 E C -0.942 175.420 176.600 -0.397 0.000 0.994 183 E CA 1.600 57.825 56.400 -0.292 0.000 0.801 183 E CB -0.731 28.962 29.700 -0.012 0.000 0.743 183 E HN 0.455 nan 8.360 nan 0.000 0.453 184 P HA -0.097 nan 4.420 nan 0.000 0.217 184 P C 0.895 177.895 177.300 -0.500 0.000 1.150 184 P CA 1.839 64.753 63.100 -0.310 0.000 0.832 184 P CB -0.044 31.510 31.700 -0.244 0.000 0.787 185 A N -0.331 122.093 122.820 -0.660 0.000 1.877 185 A HA -0.157 4.157 4.320 -0.011 0.000 0.216 185 A C 2.228 179.307 177.584 -0.842 0.000 1.186 185 A CA 1.385 52.909 52.037 -0.855 0.000 0.620 185 A CB -1.665 16.737 19.000 -0.996 0.000 0.822 185 A HN 0.087 nan 8.150 nan 0.000 0.443 186 L N -0.753 119.888 121.223 -0.970 0.000 2.013 186 L HA -0.257 4.076 4.340 -0.011 0.000 0.212 186 L C 2.710 178.975 176.870 -1.010 0.000 1.073 186 L CA 2.034 56.177 54.840 -1.161 0.000 0.753 186 L CB -0.538 40.445 42.059 -1.793 0.000 0.890 186 L HN 0.588 nan 8.230 nan 0.000 0.432 187 E N 0.301 120.030 120.200 -0.786 0.000 2.110 187 E HA -0.236 4.107 4.350 -0.011 0.000 0.193 187 E C 2.142 178.660 176.600 -0.137 0.000 0.988 187 E CA 1.218 57.555 56.400 -0.106 0.000 0.804 187 E CB 0.177 29.951 29.700 0.124 0.000 0.745 187 E HN 0.434 nan 8.360 nan 0.000 0.458 188 K N -0.639 119.544 120.400 -0.360 0.000 2.062 188 K HA -0.108 4.205 4.320 -0.011 0.000 0.205 188 K C 2.045 178.446 176.600 -0.331 0.000 1.051 188 K CA 1.254 57.318 56.287 -0.371 0.000 0.941 188 K CB -0.154 31.947 32.500 -0.664 0.000 0.719 188 K HN 0.268 nan 8.250 nan 0.000 0.440 189 Y N 0.531 120.584 120.300 -0.413 0.000 2.314 189 Y HA -0.064 4.479 4.550 -0.011 0.000 0.293 189 Y C 1.886 177.721 175.900 -0.108 0.000 1.129 189 Y CA 0.519 58.442 58.100 -0.294 0.000 1.201 189 Y CB 0.218 38.430 38.460 -0.413 0.000 0.999 189 Y HN -0.057 nan 8.280 nan 0.000 0.541 190 L N -1.594 119.650 121.223 0.035 0.000 2.781 190 L HA 0.451 4.784 4.340 -0.011 0.000 0.245 190 L C 0.656 177.661 176.870 0.226 0.000 1.118 190 L CA 0.201 55.117 54.840 0.127 0.000 0.918 190 L CB 0.611 42.741 42.059 0.118 0.000 1.246 190 L HN 0.211 nan 8.230 nan 0.000 0.526 191 G N -0.162 108.769 108.800 0.218 0.000 2.555 191 G HA2 -0.009 3.944 3.960 -0.011 0.000 0.686 191 G HA3 -0.009 3.944 3.960 -0.011 0.000 0.686 191 G C 0.340 175.432 174.900 0.321 0.000 1.275 191 G CA -0.321 44.911 45.100 0.220 0.000 0.871 191 G HN 0.011 nan 8.290 nan 0.000 0.603 192 A N -0.586 122.342 122.820 0.179 0.000 2.066 192 A HA 0.260 4.574 4.320 -0.011 0.000 0.218 192 A C 1.265 178.835 177.584 -0.024 0.000 1.157 192 A CA 2.039 54.149 52.037 0.122 0.000 0.670 192 A CB -0.185 18.848 19.000 0.054 0.000 0.804 192 A HN 1.038 nan 8.150 nan 0.000 0.453 193 D N 0.035 120.421 120.400 -0.022 0.000 2.359 193 D HA 0.169 4.802 4.640 -0.011 0.000 0.250 193 D C 1.012 177.108 176.300 -0.340 0.000 1.264 193 D CA -0.080 53.838 54.000 -0.137 0.000 0.911 193 D CB 0.279 41.050 40.800 -0.050 0.000 1.056 193 D HN 0.259 nan 8.370 nan 0.000 0.499 194 R N 2.795 122.886 120.500 -0.681 0.000 2.328 194 R HA -0.042 4.292 4.340 -0.011 0.000 0.207 194 R C 1.888 177.846 176.300 -0.571 0.000 1.056 194 R CA 0.780 56.124 56.100 -1.260 0.000 1.016 194 R CB 0.080 29.676 30.300 -1.174 0.000 0.872 194 R HN 0.443 nan 8.270 nan 0.000 0.471 195 A N 1.283 123.938 122.820 -0.275 0.000 1.940 195 A HA -0.141 4.172 4.320 -0.011 0.000 0.219 195 A C 2.297 179.887 177.584 0.010 0.000 1.176 195 A CA 1.730 53.707 52.037 -0.100 0.000 0.631 195 A CB -0.464 18.498 19.000 -0.064 0.000 0.814 195 A HN 0.381 nan 8.150 nan 0.000 0.446 196 A N -1.897 120.973 122.820 0.084 0.000 2.119 196 A HA 0.018 4.331 4.320 -0.011 0.000 0.217 196 A C 1.660 179.492 177.584 0.413 0.000 1.153 196 A CA 0.991 53.166 52.037 0.231 0.000 0.692 196 A CB -0.662 18.496 19.000 0.263 0.000 0.799 196 A HN 0.726 nan 8.150 nan 0.000 0.458 197 W N 0.278 121.628 121.300 0.083 0.000 2.584 197 W HA 0.116 4.769 4.660 -0.010 0.000 0.264 197 W C 2.068 178.646 176.519 0.098 0.000 1.264 197 W CA 0.015 57.429 57.345 0.116 0.000 1.306 197 W CB -0.572 28.917 29.460 0.049 0.000 1.110 197 W HN 0.337 nan 8.180 nan 0.000 0.606 198 R N 0.260 120.904 120.500 0.240 0.000 2.120 198 R HA -0.085 4.248 4.340 -0.011 0.000 0.234 198 R C 1.944 178.260 176.300 0.026 0.000 1.123 198 R CA 0.800 56.969 56.100 0.115 0.000 0.975 198 R CB -0.281 30.050 30.300 0.051 0.000 0.866 198 R HN -0.024 nan 8.270 nan 0.000 0.446 199 R N -0.057 120.393 120.500 -0.083 0.000 2.280 199 R HA -0.048 4.285 4.340 -0.011 0.000 0.207 199 R C 0.358 176.328 176.300 -0.551 0.000 1.043 199 R CA 0.947 56.830 56.100 -0.360 0.000 1.006 199 R CB 0.079 30.045 30.300 -0.557 0.000 0.885 199 R HN 0.395 nan 8.270 nan 0.000 0.467 200 Y N -0.541 119.792 120.300 0.055 0.000 2.699 200 Y HA 0.276 4.820 4.550 -0.011 0.000 0.282 200 Y C -0.190 175.835 175.900 0.207 0.000 1.058 200 Y CA -0.771 57.389 58.100 0.101 0.000 1.194 200 Y CB 0.865 39.381 38.460 0.093 0.000 1.193 200 Y HN -0.195 nan 8.280 nan 0.000 0.562 201 D N 0.275 120.815 120.400 0.233 0.000 2.736 201 D HA 0.365 4.998 4.640 -0.011 0.000 0.243 201 D C 0.624 177.018 176.300 0.157 0.000 1.304 201 D CA 0.035 54.167 54.000 0.221 0.000 0.934 201 D CB 2.046 42.964 40.800 0.196 0.000 1.382 201 D HN 0.235 nan 8.370 nan 0.000 0.571 202 A N 2.880 125.791 122.820 0.151 0.000 1.892 202 A HA -0.205 4.109 4.320 -0.011 0.000 0.218 202 A C 2.298 180.019 177.584 0.228 0.000 1.188 202 A CA 1.667 53.781 52.037 0.129 0.000 0.631 202 A CB -0.688 18.294 19.000 -0.030 0.000 0.822 202 A HN 0.765 nan 8.150 nan 0.000 0.447 203 C N -0.996 118.437 119.300 0.223 0.000 2.432 203 C HA -0.053 4.400 4.460 -0.011 0.000 0.277 203 C C 3.291 178.331 174.990 0.083 0.000 1.249 203 C CA 1.277 60.388 59.018 0.154 0.000 1.725 203 C CB -1.294 26.524 27.740 0.130 0.000 2.028 203 C HN 0.631 nan 8.230 nan 0.000 0.477 204 S N 1.034 116.789 115.700 0.092 0.000 2.368 204 S HA -0.122 4.341 4.470 -0.011 0.000 0.225 204 S C 1.716 176.347 174.600 0.052 0.000 1.030 204 S CA 1.317 59.558 58.200 0.067 0.000 0.999 204 S CB -0.417 62.833 63.200 0.084 0.000 0.844 204 S HN 0.548 nan 8.310 nan 0.000 0.459 205 L N 0.976 122.236 121.223 0.063 0.000 2.042 205 L HA -0.121 4.212 4.340 -0.011 0.000 0.210 205 L C 2.338 179.244 176.870 0.060 0.000 1.076 205 L CA 0.933 55.804 54.840 0.051 0.000 0.749 205 L CB -0.657 41.437 42.059 0.058 0.000 0.893 205 L HN 0.199 nan 8.230 nan 0.000 0.432 206 V N -0.344 119.610 119.914 0.066 0.000 2.295 206 V HA -0.275 3.838 4.120 -0.011 0.000 0.246 206 V C 2.332 178.431 176.094 0.007 0.000 1.049 206 V CA 1.851 64.169 62.300 0.031 0.000 1.024 206 V CB -0.525 31.262 31.823 -0.061 0.000 0.648 206 V HN 0.454 nan 8.190 nan 0.000 0.447 207 E N 0.099 120.300 120.200 0.002 0.000 2.130 207 E HA -0.243 4.101 4.350 -0.011 0.000 0.196 207 E C 1.475 178.080 176.600 0.009 0.000 0.998 207 E CA 1.492 57.892 56.400 0.001 0.000 0.806 207 E CB -0.167 29.536 29.700 0.005 0.000 0.738 207 E HN 0.593 nan 8.360 nan 0.000 0.459 208 D N -1.322 119.088 120.400 0.016 0.000 2.328 208 D HA 0.073 4.706 4.640 -0.011 0.000 0.226 208 D C 1.000 177.312 176.300 0.021 0.000 1.066 208 D CA 0.776 54.785 54.000 0.015 0.000 0.861 208 D CB 0.807 41.614 40.800 0.011 0.000 0.912 208 D HN 0.322 nan 8.370 nan 0.000 0.521 209 G N 0.097 108.914 108.800 0.029 0.000 2.179 209 G HA2 -0.179 3.774 3.960 -0.011 0.000 0.220 209 G HA3 -0.179 3.774 3.960 -0.011 0.000 0.220 209 G C 0.564 175.499 174.900 0.058 0.000 0.990 209 G CA -0.044 45.078 45.100 0.037 0.000 0.646 209 G HN 0.570 nan 8.290 nan 0.000 0.517 210 A N 0.611 123.474 122.820 0.072 0.000 2.511 210 A HA 0.668 4.981 4.320 -0.011 0.000 0.242 210 A C 0.728 178.406 177.584 0.156 0.000 1.069 210 A CA 0.476 52.579 52.037 0.110 0.000 0.763 210 A CB 0.327 19.395 19.000 0.114 0.000 1.001 210 A HN 0.415 nan 8.150 nan 0.000 0.498 211 R N 0.303 120.916 120.500 0.188 0.000 2.854 211 R HA 0.761 5.094 4.340 -0.011 0.000 0.271 211 R C -1.674 174.837 176.300 0.351 0.000 0.994 211 R CA -0.553 55.686 56.100 0.231 0.000 0.945 211 R CB 1.714 32.097 30.300 0.139 0.000 1.194 211 R HN 0.734 nan 8.270 nan 0.000 0.476 212 F N 0.782 120.831 119.950 0.165 0.000 2.672 212 F HA 0.318 4.838 4.527 -0.011 0.000 0.311 212 F C -2.009 173.803 175.800 0.020 0.000 1.113 212 F CA -1.718 56.331 58.000 0.082 0.000 0.996 212 F CB 1.880 40.929 39.000 0.082 0.000 1.286 212 F HN 0.248 nan 8.300 nan 0.000 0.441 213 P HA -0.089 nan 4.420 nan 0.000 0.214 213 P C -1.095 176.147 177.300 -0.095 0.000 1.163 213 P CA 1.675 64.591 63.100 -0.308 0.000 0.889 213 P CB 0.127 31.558 31.700 -0.448 0.000 0.790 214 E N -3.579 116.559 120.200 -0.103 0.000 2.409 214 E HA 0.481 4.824 4.350 -0.011 0.000 0.280 214 E C -1.515 175.077 176.600 -0.013 0.000 1.079 214 E CA -0.845 55.624 56.400 0.115 0.000 0.840 214 E CB 0.393 30.216 29.700 0.206 0.000 1.309 214 E HN -0.157 nan 8.360 nan 0.000 0.447 215 F N 0.585 120.751 119.950 0.360 0.000 2.565 215 F HA 0.501 5.021 4.527 -0.012 0.000 0.313 215 F C -0.843 174.882 175.800 -0.127 0.000 1.091 215 F CA -1.097 56.995 58.000 0.153 0.000 0.915 215 F CB 2.072 41.120 39.000 0.081 0.000 1.208 215 F HN 0.437 nan 8.300 nan 0.000 0.453 216 L N 4.518 125.468 121.223 -0.456 0.000 2.307 216 L HA 0.716 5.049 4.340 -0.011 0.000 0.284 216 L C -1.185 175.408 176.870 -0.461 0.000 1.023 216 L CA -0.299 54.008 54.840 -0.889 0.000 0.810 216 L CB 0.872 41.701 42.059 -2.050 0.000 1.231 216 L HN 0.513 nan 8.230 nan 0.000 0.423 217 I N 4.515 124.915 120.570 -0.284 0.000 2.478 217 I HA 0.335 4.498 4.170 -0.011 0.000 0.287 217 I C -1.101 174.977 176.117 -0.065 0.000 1.042 217 I CA -0.601 60.616 61.300 -0.138 0.000 1.067 217 I CB 1.795 39.744 38.000 -0.086 0.000 1.233 217 I HN 0.520 nan 8.210 nan 0.000 0.431 218 D N 5.506 125.932 120.400 0.043 0.000 2.193 218 D HA 0.383 5.016 4.640 -0.011 0.000 0.244 218 D C -0.630 175.915 176.300 0.408 0.000 1.064 218 D CA -0.195 53.938 54.000 0.223 0.000 0.845 218 D CB 2.229 43.162 40.800 0.222 0.000 1.148 218 D HN 0.316 nan 8.370 nan 0.000 0.464 219 Q N 0.824 120.795 119.800 0.286 0.000 2.274 219 Q HA 0.505 4.838 4.340 -0.011 0.000 0.268 219 Q C -0.618 175.340 176.000 -0.071 0.000 1.015 219 Q CA -0.778 55.083 55.803 0.097 0.000 0.775 219 Q CB 1.723 30.502 28.738 0.068 0.000 1.256 219 Q HN 0.463 nan 8.270 nan 0.000 0.442 220 G N 2.900 111.400 108.800 -0.501 0.000 2.406 220 G HA2 0.151 4.104 3.960 -0.011 0.000 0.251 220 G HA3 0.151 4.104 3.960 -0.011 0.000 0.251 220 G C 0.059 174.937 174.900 -0.037 0.000 1.271 220 G CA -0.380 44.552 45.100 -0.280 0.000 0.859 220 G HN 0.796 nan 8.290 nan 0.000 0.540 221 K N 1.777 122.214 120.400 0.062 0.000 2.228 221 K HA 0.020 4.333 4.320 -0.011 0.000 0.202 221 K C 2.213 178.841 176.600 0.047 0.000 1.051 221 K CA 0.993 57.319 56.287 0.066 0.000 0.960 221 K CB 0.277 32.822 32.500 0.075 0.000 0.743 221 K HN 0.458 nan 8.250 nan 0.000 0.458 222 A N 1.540 124.383 122.820 0.038 0.000 2.307 222 A HA -0.026 4.287 4.320 -0.011 0.000 0.218 222 A C 0.130 177.716 177.584 0.003 0.000 1.228 222 A CA -0.129 51.917 52.037 0.015 0.000 0.857 222 A CB -0.093 18.913 19.000 0.009 0.000 0.897 222 A HN 0.096 nan 8.150 nan 0.000 0.495 223 D N 0.872 121.282 120.400 0.017 0.000 2.401 223 D HA 0.062 4.696 4.640 -0.011 0.000 0.254 223 D C 1.441 177.701 176.300 -0.067 0.000 1.192 223 D CA 0.802 54.827 54.000 0.042 0.000 0.885 223 D CB 1.003 41.878 40.800 0.125 0.000 1.147 223 D HN 0.297 nan 8.370 nan 0.000 0.478 224 S N 3.103 118.648 115.700 -0.258 0.000 2.474 224 S HA -0.125 4.338 4.470 -0.011 0.000 0.235 224 S C 1.557 175.807 174.600 -0.583 0.000 0.997 224 S CA 0.441 58.367 58.200 -0.456 0.000 0.949 224 S CB -0.387 62.448 63.200 -0.608 0.000 0.766 224 S HN 0.516 nan 8.310 nan 0.000 0.517 225 F N 0.554 120.394 119.950 -0.183 0.000 2.776 225 F HA 0.364 4.884 4.527 -0.012 0.000 0.300 225 F C 1.783 177.461 175.800 -0.203 0.000 1.116 225 F CA -0.525 57.266 58.000 -0.347 0.000 1.375 225 F CB -0.256 38.372 39.000 -0.620 0.000 1.109 225 F HN 0.168 nan 8.300 nan 0.000 0.585 226 L N 1.223 122.474 121.223 0.047 0.000 1.963 226 L HA -0.277 4.056 4.340 -0.011 0.000 0.220 226 L C 2.001 178.920 176.870 0.082 0.000 1.076 226 L CA 2.200 57.091 54.840 0.084 0.000 0.772 226 L CB -0.692 41.444 42.059 0.128 0.000 0.892 226 L HN 0.052 nan 8.230 nan 0.000 0.435 227 E N -0.785 119.496 120.200 0.136 0.000 2.152 227 E HA -0.112 4.232 4.350 -0.011 0.000 0.192 227 E C 2.097 178.767 176.600 0.117 0.000 0.983 227 E CA 1.186 57.728 56.400 0.236 0.000 0.818 227 E CB -0.069 29.739 29.700 0.181 0.000 0.758 227 E HN 0.514 nan 8.360 nan 0.000 0.467 228 K N -0.944 119.452 120.400 -0.006 0.000 2.244 228 K HA 0.168 4.481 4.320 -0.011 0.000 0.200 228 K C 1.866 178.378 176.600 -0.146 0.000 1.052 228 K CA 0.929 57.176 56.287 -0.066 0.000 0.980 228 K CB 0.502 32.934 32.500 -0.113 0.000 0.838 228 K HN 0.165 nan 8.250 nan 0.000 0.481 229 G N 0.095 108.745 108.800 -0.251 0.000 2.850 229 G HA2 0.128 4.082 3.960 -0.011 0.000 0.211 229 G HA3 0.128 4.082 3.960 -0.011 0.000 0.211 229 G C 1.221 176.210 174.900 0.149 0.000 1.124 229 G CA -0.098 44.822 45.100 -0.300 0.000 0.769 229 G HN -0.036 nan 8.290 nan 0.000 0.535 230 L N -1.388 119.848 121.223 0.023 0.000 2.670 230 L HA 0.381 4.714 4.340 -0.011 0.000 0.177 230 L C 0.950 177.674 176.870 -0.245 0.000 1.181 230 L CA -0.441 54.409 54.840 0.017 0.000 0.856 230 L CB 0.034 42.141 42.059 0.080 0.000 1.205 230 L HN -0.046 nan 8.230 nan 0.000 0.506 231 R N 0.255 120.406 120.500 -0.583 0.000 3.188 231 R HA -0.142 4.191 4.340 -0.011 0.000 0.247 231 R C -2.027 173.583 176.300 -1.151 0.000 0.918 231 R CA 0.237 55.467 56.100 -1.450 0.000 0.629 231 R CB -1.561 28.179 30.300 -0.934 0.000 1.087 231 R HN 0.320 nan 8.270 nan 0.000 0.462 232 P HA -0.203 nan 4.420 nan 0.000 0.222 232 P C 1.172 178.418 177.300 -0.090 0.000 1.147 232 P CA 1.528 64.475 63.100 -0.256 0.000 0.790 232 P CB -0.180 31.470 31.700 -0.083 0.000 0.780 233 W N 0.387 121.739 121.300 0.086 0.000 2.364 233 W HA -0.089 4.564 4.660 -0.011 0.000 0.281 233 W C 1.847 178.413 176.519 0.079 0.000 1.219 233 W CA 0.322 57.711 57.345 0.073 0.000 1.220 233 W CB -2.082 27.406 29.460 0.047 0.000 1.127 233 W HN -0.189 nan 8.180 nan 0.000 0.556 234 L N -0.568 120.626 121.223 -0.048 0.000 2.083 234 L HA -0.150 4.183 4.340 -0.011 0.000 0.209 234 L C 2.542 179.469 176.870 0.095 0.000 1.083 234 L CA 1.469 56.345 54.840 0.059 0.000 0.752 234 L CB -0.868 41.173 42.059 -0.031 0.000 0.899 234 L HN 0.036 nan 8.230 nan 0.000 0.433 235 F N 0.796 120.709 119.950 -0.061 0.000 2.206 235 F HA -0.132 4.389 4.527 -0.010 0.000 0.298 235 F C 2.413 178.209 175.800 -0.008 0.000 1.090 235 F CA 1.211 59.176 58.000 -0.058 0.000 1.323 235 F CB -0.033 38.894 39.000 -0.122 0.000 1.028 235 F HN 0.027 nan 8.300 nan 0.000 0.492 236 E N 0.159 120.431 120.200 0.120 0.000 2.070 236 E HA -0.275 4.068 4.350 -0.011 0.000 0.197 236 E C 2.057 178.652 176.600 -0.009 0.000 1.004 236 E CA 1.952 58.393 56.400 0.068 0.000 0.805 236 E CB -0.201 29.588 29.700 0.149 0.000 0.744 236 E HN 0.580 nan 8.360 nan 0.000 0.451 237 E N 0.339 120.555 120.200 0.028 0.000 2.051 237 E HA -0.176 4.168 4.350 -0.011 0.000 0.192 237 E C 2.091 178.656 176.600 -0.059 0.000 0.991 237 E CA 0.892 57.300 56.400 0.014 0.000 0.799 237 E CB -0.154 29.586 29.700 0.068 0.000 0.748 237 E HN 0.229 nan 8.360 nan 0.000 0.449 238 A N 1.727 124.474 122.820 -0.122 0.000 1.948 238 A HA -0.203 4.110 4.320 -0.011 0.000 0.220 238 A C 2.283 179.723 177.584 -0.239 0.000 1.177 238 A CA 1.701 53.627 52.037 -0.185 0.000 0.636 238 A CB -0.943 17.909 19.000 -0.247 0.000 0.815 238 A HN 0.440 nan 8.150 nan 0.000 0.449 239 I N -3.392 116.975 120.570 -0.340 0.000 3.564 239 I HA 0.133 4.297 4.170 -0.011 0.000 0.294 239 I C 0.381 176.437 176.117 -0.102 0.000 1.289 239 I CA -0.023 61.124 61.300 -0.255 0.000 1.325 239 I CB -0.136 37.678 38.000 -0.310 0.000 1.039 239 I HN -0.060 nan 8.210 nan 0.000 0.474 240 K N 2.510 122.864 120.400 -0.075 0.000 2.484 240 K HA 0.202 4.515 4.320 -0.011 0.000 0.280 240 K C 1.215 177.802 176.600 -0.021 0.000 1.013 240 K CA 0.883 57.153 56.287 -0.030 0.000 1.029 240 K CB 0.315 32.805 32.500 -0.016 0.000 0.902 240 K HN 0.504 nan 8.250 nan 0.000 0.481 241 G N 2.015 110.811 108.800 -0.007 0.000 2.168 241 G HA2 -0.304 3.649 3.960 -0.011 0.000 0.257 241 G HA3 -0.304 3.649 3.960 -0.011 0.000 0.257 241 G C 0.262 175.161 174.900 -0.001 0.000 0.997 241 G CA 0.995 46.094 45.100 -0.002 0.000 0.708 241 G HN 0.732 nan 8.290 nan 0.000 0.520 242 T N -3.818 110.735 114.554 -0.002 0.000 2.919 242 T HA 0.629 4.972 4.350 -0.011 0.000 0.282 242 T C 0.423 175.138 174.700 0.025 0.000 1.020 242 T CA 0.146 62.252 62.100 0.009 0.000 0.994 242 T CB 1.846 70.714 68.868 0.001 0.000 1.180 242 T HN -0.117 nan 8.240 nan 0.000 0.566 243 D N 0.152 120.575 120.400 0.039 0.000 2.340 243 D HA 0.249 4.882 4.640 -0.011 0.000 0.217 243 D C 0.257 176.601 176.300 0.073 0.000 1.081 243 D CA -0.006 54.020 54.000 0.044 0.000 0.842 243 D CB -0.037 40.782 40.800 0.032 0.000 0.934 243 D HN 0.512 nan 8.370 nan 0.000 0.511 244 I N 1.336 121.971 120.570 0.107 0.000 2.416 244 I HA 0.199 4.362 4.170 -0.011 0.000 0.288 244 I C 1.258 177.495 176.117 0.200 0.000 1.051 244 I CA -0.251 61.169 61.300 0.200 0.000 1.375 244 I CB 1.293 39.463 38.000 0.283 0.000 1.407 244 I HN -0.167 nan 8.210 nan 0.000 0.516 245 G N 6.354 115.290 108.800 0.227 0.000 2.420 245 G HA2 0.569 4.522 3.960 -0.011 0.000 0.284 245 G HA3 0.569 4.522 3.960 -0.011 0.000 0.284 245 G C -1.253 173.857 174.900 0.351 0.000 1.177 245 G CA -0.312 44.924 45.100 0.226 0.000 0.841 245 G HN 0.453 nan 8.290 nan 0.000 0.527 246 L N 0.710 122.105 121.223 0.288 0.000 2.470 246 L HA 0.597 4.930 4.340 -0.011 0.000 0.268 246 L C -0.309 176.683 176.870 0.204 0.000 0.964 246 L CA -0.322 54.703 54.840 0.309 0.000 0.839 246 L CB 2.476 44.731 42.059 0.328 0.000 1.276 246 L HN 0.399 nan 8.230 nan 0.000 0.403 247 T N 6.240 120.886 114.554 0.154 0.000 2.947 247 T HA 0.459 4.803 4.350 -0.011 0.000 0.337 247 T C -0.782 173.909 174.700 -0.015 0.000 1.139 247 T CA -0.090 62.055 62.100 0.075 0.000 0.992 247 T CB 0.304 69.230 68.868 0.098 0.000 1.043 247 T HN 0.443 nan 8.240 nan 0.000 0.498 248 L N 5.037 126.275 121.223 0.025 0.000 2.265 248 L HA 0.592 4.925 4.340 -0.011 0.000 0.289 248 L C -0.047 176.802 176.870 -0.036 0.000 1.033 248 L CA -0.150 54.692 54.840 0.004 0.000 0.814 248 L CB 0.375 42.470 42.059 0.060 0.000 1.203 248 L HN 0.426 nan 8.230 nan 0.000 0.423 252 D N 2.413 122.998 120.400 0.308 0.000 2.506 252 D HA 0.014 4.648 4.640 -0.011 0.000 0.234 252 D C 1.062 177.463 176.300 0.169 0.000 1.143 252 D CA 0.690 54.805 54.000 0.193 0.000 0.871 252 D CB 1.022 41.906 40.800 0.140 0.000 1.190 252 D HN 0.620 nan 8.370 nan 0.000 0.459 253 R N -0.253 120.278 120.500 0.052 0.000 3.902 253 R HA -0.259 4.074 4.340 -0.011 0.000 0.445 253 R C -0.151 176.075 176.300 -0.123 0.000 0.709 253 R CA 1.159 57.214 56.100 -0.075 0.000 1.607 253 R CB -1.502 28.695 30.300 -0.173 0.000 2.233 253 R HN 0.469 nan 8.270 nan 0.000 0.430 254 Y N 2.304 122.676 120.300 0.120 0.000 2.359 254 Y HA 0.091 4.633 4.550 -0.012 0.000 0.330 254 Y C 1.231 177.112 175.900 -0.031 0.000 1.143 254 Y CA 0.121 58.285 58.100 0.108 0.000 1.318 254 Y CB 0.559 39.155 38.460 0.227 0.000 1.234 254 Y HN 0.157 nan 8.280 nan 0.000 0.522 255 D N -0.739 119.770 120.400 0.181 0.000 2.570 255 D HA 0.117 4.750 4.640 -0.011 0.000 0.266 255 D C 0.505 176.877 176.300 0.120 0.000 1.182 255 D CA -0.280 53.791 54.000 0.120 0.000 1.088 255 D CB 0.031 40.923 40.800 0.154 0.000 1.186 255 D HN 0.593 nan 8.370 nan 0.000 0.618 256 H N -1.471 117.702 119.070 0.171 0.000 2.551 256 H HA 0.223 4.772 4.556 -0.011 0.000 0.266 256 H C 0.386 175.922 175.328 0.347 0.000 0.964 256 H CA 0.605 56.850 56.048 0.328 0.000 1.180 256 H CB 0.051 30.112 29.762 0.498 0.000 1.408 256 H HN 0.354 nan 8.280 nan 0.000 0.563 257 S N -1.531 114.357 115.700 0.313 0.000 2.661 257 S HA -0.039 4.425 4.470 -0.011 0.000 0.265 257 S C 0.940 175.480 174.600 -0.100 0.000 1.225 257 S CA -0.594 57.718 58.200 0.187 0.000 0.986 257 S CB 0.132 63.541 63.200 0.350 0.000 1.008 257 S HN 0.298 nan 8.310 nan 0.000 0.565 258 Y N -0.216 119.981 120.300 -0.172 0.000 2.497 258 Y HA -0.029 4.515 4.550 -0.011 0.000 0.292 258 Y C 1.813 177.512 175.900 -0.334 0.000 1.137 258 Y CA 1.168 59.057 58.100 -0.351 0.000 1.285 258 Y CB -0.742 37.477 38.460 -0.403 0.000 0.991 258 Y HN 0.685 nan 8.280 nan 0.000 0.556 259 Y N -2.181 118.182 120.300 0.105 0.000 2.242 259 Y HA -0.285 4.256 4.550 -0.015 0.000 0.291 259 Y C 2.290 178.301 175.900 0.186 0.000 1.137 259 Y CA 1.546 59.722 58.100 0.127 0.000 1.181 259 Y CB -0.658 37.896 38.460 0.156 0.000 0.989 259 Y HN 0.221 nan 8.280 nan 0.000 0.527 260 F N 0.137 120.208 119.950 0.202 0.000 2.118 260 F HA -0.116 4.404 4.527 -0.012 0.000 0.293 260 F C 1.985 177.762 175.800 -0.038 0.000 1.102 260 F CA 1.265 59.370 58.000 0.175 0.000 1.247 260 F CB -0.471 38.661 39.000 0.220 0.000 1.017 260 F HN -0.121 nan 8.300 nan 0.000 0.475 261 I N 1.001 121.172 120.570 -0.664 0.000 2.118 261 I HA -0.378 3.785 4.170 -0.011 0.000 0.241 261 I C 2.789 178.452 176.117 -0.756 0.000 1.070 261 I CA 1.837 62.422 61.300 -1.191 0.000 1.327 261 I CB -0.843 36.288 38.000 -1.448 0.000 1.034 261 I HN 0.379 nan 8.210 nan 0.000 0.405 262 S N -0.193 115.259 115.700 -0.414 0.000 2.383 262 S HA -0.208 4.255 4.470 -0.011 0.000 0.229 262 S C 1.995 176.456 174.600 -0.232 0.000 1.030 262 S CA 1.876 59.928 58.200 -0.247 0.000 1.002 262 S CB -1.152 61.956 63.200 -0.154 0.000 0.829 262 S HN 0.409 nan 8.310 nan 0.000 0.467 263 T N 1.590 115.978 114.554 -0.276 0.000 2.720 263 T HA 0.080 4.424 4.350 -0.011 0.000 0.268 263 T C 0.450 174.745 174.700 -0.676 0.000 1.037 263 T CA 1.188 63.005 62.100 -0.471 0.000 1.144 263 T CB -0.411 68.087 68.868 -0.617 0.000 0.864 263 T HN 0.425 nan 8.240 nan 0.000 0.444 267 D N 0.476 121.009 120.400 0.223 0.000 2.123 267 D HA -0.126 4.507 4.640 -0.011 0.000 0.196 267 D C 1.752 178.167 176.300 0.192 0.000 0.992 267 D CA 1.172 55.306 54.000 0.223 0.000 0.833 267 D CB -0.214 40.753 40.800 0.279 0.000 0.954 267 D HN 0.492 nan 8.370 nan 0.000 0.455 268 H N -0.075 119.069 119.070 0.122 0.000 2.363 268 H HA 0.036 4.586 4.556 -0.011 0.000 0.301 268 H C 2.401 177.745 175.328 0.025 0.000 1.074 268 H CA 0.512 56.568 56.048 0.014 0.000 1.354 268 H CB 0.132 29.981 29.762 0.145 0.000 1.397 268 H HN 0.129 nan 8.280 nan 0.000 0.516 269 L N 0.743 122.108 121.223 0.238 0.000 2.046 269 L HA -0.188 4.145 4.340 -0.011 0.000 0.208 269 L C 2.491 179.430 176.870 0.116 0.000 1.077 269 L CA 1.286 56.219 54.840 0.155 0.000 0.747 269 L CB -0.260 41.898 42.059 0.164 0.000 0.896 269 L HN 0.157 nan 8.230 nan 0.000 0.432 270 K N -0.809 119.656 120.400 0.108 0.000 2.057 270 K HA -0.223 4.090 4.320 -0.011 0.000 0.207 270 K C 2.001 178.628 176.600 0.045 0.000 1.049 270 K CA 1.456 57.785 56.287 0.070 0.000 0.931 270 K CB -0.327 32.215 32.500 0.070 0.000 0.714 270 K HN 0.404 nan 8.250 nan 0.000 0.440 271 W N 2.173 123.366 121.300 -0.179 0.000 2.317 271 W HA -0.267 4.386 4.660 -0.011 0.000 0.318 271 W C 1.672 178.010 176.519 -0.302 0.000 1.227 271 W CA 1.738 58.902 57.345 -0.302 0.000 1.269 271 W CB -0.370 28.780 29.460 -0.515 0.000 1.155 271 W HN 0.273 nan 8.180 nan 0.000 0.484 272 H N -0.055 119.108 119.070 0.154 0.000 2.357 272 H HA -0.056 4.493 4.556 -0.012 0.000 0.301 272 H C 2.425 177.745 175.328 -0.013 0.000 1.082 272 H CA 1.835 57.914 56.048 0.052 0.000 1.342 272 H CB -1.105 28.635 29.762 -0.036 0.000 1.389 272 H HN 0.181 nan 8.280 nan 0.000 0.511 273 A N 1.312 124.186 122.820 0.092 0.000 1.883 273 A HA -0.255 4.059 4.320 -0.011 0.000 0.217 273 A C 2.377 179.953 177.584 -0.013 0.000 1.186 273 A CA 1.987 54.048 52.037 0.041 0.000 0.624 273 A CB -0.645 18.377 19.000 0.037 0.000 0.822 273 A HN 0.547 nan 8.150 nan 0.000 0.444 274 E N -0.416 119.745 120.200 -0.065 0.000 2.070 274 E HA -0.259 4.085 4.350 -0.011 0.000 0.197 274 E C 2.048 178.567 176.600 -0.136 0.000 1.004 274 E CA 1.654 57.979 56.400 -0.125 0.000 0.805 274 E CB -0.083 29.488 29.700 -0.214 0.000 0.744 274 E HN 0.614 nan 8.360 nan 0.000 0.451 275 R N -0.496 119.914 120.500 -0.151 0.000 2.297 275 R HA 0.143 4.477 4.340 -0.011 0.000 0.197 275 R C 2.038 178.316 176.300 -0.036 0.000 0.943 275 R CA 0.073 56.097 56.100 -0.126 0.000 1.038 275 R CB 0.217 30.415 30.300 -0.171 0.000 0.957 275 R HN 0.233 nan 8.270 nan 0.000 0.484 276 L N -0.157 121.067 121.223 0.002 0.000 2.446 276 L HA 0.186 4.519 4.340 -0.011 0.000 0.219 276 L C 1.037 177.909 176.870 0.003 0.000 1.116 276 L CA 0.169 55.026 54.840 0.028 0.000 0.844 276 L CB -0.285 41.807 42.059 0.055 0.000 0.970 276 L HN 0.298 nan 8.230 nan 0.000 0.457 277 G N 0.000 108.790 108.800 -0.017 0.000 5.446 277 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 277 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 277 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 277 G HN 0.000 nan 8.290 nan 0.000 0.925