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 3d68_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQSGQVLAAL PRTSRQVQVL QNLTTTYEIV LWQPVTADLI VKKKQVHFFV DATA SEQUENCE NASDVDNVKA HLNVSGIPCS VLLADVEDLI QQQISNDTVS PRASASYYEQ DATA SEQUENCE YHSLNEIYSW IEFITERHPD MLTKIHIGSS FEKYPLYVLK VSGKEQTAKN DATA SEQUENCE AIWIDcGIHA REWISPAFcL WFIGHITQFY GIIGQYTNLL RLVDFYVMPV DATA SEQUENCE VNVDGYDYSW KKNRMWRKNR SFYANNHcIG TDLNRNFASK HWcEEGASSS DATA SEQUENCE ScSETYcGLY PESEPEVKAV ASFLRRNINQ IKAYISMHSY SQHIVFPYSY DATA SEQUENCE TRSKSKDHEE LSLVASEAVR AIEKISKNIR YTYGQGSETL YLAPGGGDDW DATA SEQUENCE IYDLGIKYSF TIELRDTGTY GFLLPERYIK PTCREAFAAV SKIAWHVIRN DATA SEQUENCE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.553 177.584 -0.052 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 19.092 19.000 0.153 0.000 0.831 2 Q N -0.947 118.867 119.800 0.025 0.000 2.620 2 Q HA 0.361 4.700 4.340 -0.002 0.000 0.232 2 Q C 0.169 176.193 176.000 0.040 0.000 0.836 2 Q CA 0.846 56.656 55.803 0.011 0.000 0.938 2 Q CB 1.250 30.003 28.738 0.026 0.000 1.242 2 Q HN 0.872 nan 8.270 nan 0.000 0.624 3 S N -1.271 114.507 115.700 0.129 0.000 2.537 3 S HA 0.821 5.290 4.470 -0.002 0.000 0.270 3 S C -0.379 174.369 174.600 0.246 0.000 1.142 3 S CA -0.078 58.211 58.200 0.148 0.000 0.870 3 S CB 2.118 65.363 63.200 0.075 0.000 1.112 3 S HN 0.407 nan 8.310 nan 0.000 0.466 4 G N 1.573 110.509 108.800 0.227 0.000 2.368 4 G HA2 0.388 4.347 3.960 -0.002 0.000 0.269 4 G HA3 0.388 4.347 3.960 -0.002 0.000 0.269 4 G C -2.235 172.732 174.900 0.112 0.000 1.291 4 G CA -0.716 44.462 45.100 0.130 0.000 0.903 4 G HN 0.841 nan 8.290 nan 0.000 0.483 5 Q N -1.121 118.669 119.800 -0.016 0.000 2.413 5 Q HA 0.662 5.001 4.340 -0.002 0.000 0.276 5 Q C -1.094 174.830 176.000 -0.128 0.000 1.099 5 Q CA -0.942 54.817 55.803 -0.074 0.000 0.814 5 Q CB 3.220 31.872 28.738 -0.144 0.000 1.379 5 Q HN 0.414 nan 8.270 nan 0.000 0.436 6 V N 2.948 122.708 119.914 -0.257 0.000 2.398 6 V HA 0.460 4.579 4.120 -0.002 0.000 0.286 6 V C -0.300 175.472 176.094 -0.537 0.000 1.026 6 V CA -0.488 61.508 62.300 -0.508 0.000 0.868 6 V CB 1.058 32.374 31.823 -0.844 0.000 0.982 6 V HN 0.553 nan 8.190 nan 0.000 0.443 7 L N 3.482 124.270 121.223 -0.725 0.000 2.313 7 L HA 0.926 5.265 4.340 -0.002 0.000 0.268 7 L C 0.074 176.504 176.870 -0.734 0.000 1.010 7 L CA -0.821 53.591 54.840 -0.713 0.000 0.814 7 L CB 1.990 43.556 42.059 -0.820 0.000 1.304 7 L HN 0.681 nan 8.230 nan 0.000 0.441 8 A N 0.886 123.450 122.820 -0.425 0.000 2.330 8 A HA 0.844 5.163 4.320 -0.002 0.000 0.313 8 A C -0.443 177.099 177.584 -0.071 0.000 1.124 8 A CA -0.348 51.589 52.037 -0.166 0.000 0.774 8 A CB 1.435 20.408 19.000 -0.046 0.000 1.198 8 A HN 0.777 nan 8.150 nan 0.000 0.465 9 A N 1.566 124.431 122.820 0.074 0.000 2.263 9 A HA 0.911 5.230 4.320 -0.002 0.000 0.318 9 A C -0.607 177.028 177.584 0.086 0.000 1.111 9 A CA -0.622 51.487 52.037 0.120 0.000 0.901 9 A CB 1.034 20.181 19.000 0.246 0.000 1.280 9 A HN 1.631 nan 8.150 nan 0.000 0.503 10 L N 0.798 122.057 121.223 0.060 0.000 2.564 10 L HA 0.319 4.658 4.340 -0.002 0.000 0.259 10 L C -2.704 174.181 176.870 0.025 0.000 1.101 10 L CA -1.500 53.363 54.840 0.037 0.000 0.900 10 L CB 2.127 44.201 42.059 0.024 0.000 1.110 10 L HN 0.523 nan 8.230 nan 0.000 0.468 11 P HA 0.215 nan 4.420 nan 0.000 0.271 11 P C -0.459 176.843 177.300 0.003 0.000 1.218 11 P CA -0.179 62.928 63.100 0.012 0.000 0.780 11 P CB 1.117 32.822 31.700 0.008 0.000 0.901 12 R N 0.089 120.589 120.500 -0.000 0.000 2.446 12 R HA 0.191 4.530 4.340 -0.002 0.000 0.254 12 R C 0.324 176.620 176.300 -0.006 0.000 0.918 12 R CA 0.209 56.307 56.100 -0.004 0.000 1.069 12 R CB 0.505 30.803 30.300 -0.004 0.000 1.194 12 R HN 0.593 nan 8.270 nan 0.000 0.534 13 T N -3.259 111.291 114.554 -0.007 0.000 2.883 13 T HA 0.240 4.589 4.350 -0.002 0.000 0.301 13 T C 0.873 175.567 174.700 -0.010 0.000 1.158 13 T CA -0.796 61.298 62.100 -0.009 0.000 1.007 13 T CB 1.967 70.829 68.868 -0.010 0.000 1.186 13 T HN -0.148 nan 8.240 nan 0.000 0.499 14 S N 0.687 116.380 115.700 -0.012 0.000 2.393 14 S HA -0.276 4.193 4.470 -0.002 0.000 0.234 14 S C 1.911 176.503 174.600 -0.013 0.000 1.064 14 S CA 1.815 60.007 58.200 -0.013 0.000 1.088 14 S CB -0.520 62.672 63.200 -0.014 0.000 0.939 14 S HN 0.778 nan 8.310 nan 0.000 0.448 15 R N 0.919 121.412 120.500 -0.012 0.000 2.090 15 R HA -0.030 4.309 4.340 -0.002 0.000 0.228 15 R C 2.527 178.821 176.300 -0.010 0.000 1.110 15 R CA 1.116 57.209 56.100 -0.012 0.000 0.973 15 R CB -0.165 30.127 30.300 -0.013 0.000 0.869 15 R HN 0.518 nan 8.270 nan 0.000 0.440 16 Q N -0.220 119.575 119.800 -0.009 0.000 2.084 16 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 16 Q C 2.189 178.187 176.000 -0.004 0.000 0.978 16 Q CA 1.629 57.429 55.803 -0.005 0.000 0.844 16 Q CB -0.033 28.703 28.738 -0.003 0.000 0.898 16 Q HN 0.200 nan 8.270 nan 0.000 0.426 17 V N 1.255 121.164 119.914 -0.009 0.000 2.252 17 V HA -0.340 3.779 4.120 -0.002 0.000 0.249 17 V C 2.340 178.422 176.094 -0.020 0.000 1.056 17 V CA 2.129 64.420 62.300 -0.015 0.000 1.022 17 V CB -0.552 31.260 31.823 -0.019 0.000 0.641 17 V HN 0.433 nan 8.190 nan 0.000 0.445 18 Q N -1.074 118.716 119.800 -0.017 0.000 2.124 18 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 18 Q C 2.282 178.275 176.000 -0.011 0.000 0.977 18 Q CA 1.746 57.539 55.803 -0.018 0.000 0.850 18 Q CB -0.079 28.649 28.738 -0.015 0.000 0.901 18 Q HN 0.543 nan 8.270 nan 0.000 0.429 19 V N 0.732 120.646 119.914 0.001 0.000 2.270 19 V HA -0.280 3.840 4.120 -0.002 0.000 0.245 19 V C 2.249 178.352 176.094 0.014 0.000 1.043 19 V CA 1.490 63.806 62.300 0.027 0.000 1.014 19 V CB -0.391 31.451 31.823 0.032 0.000 0.645 19 V HN 0.423 nan 8.190 nan 0.000 0.447 20 L N -0.591 120.626 121.223 -0.010 0.000 2.081 20 L HA -0.296 4.043 4.340 -0.002 0.000 0.212 20 L C 2.647 179.462 176.870 -0.092 0.000 1.080 20 L CA 1.778 56.582 54.840 -0.060 0.000 0.754 20 L CB -0.604 41.426 42.059 -0.049 0.000 0.893 20 L HN 0.480 nan 8.230 nan 0.000 0.433 21 Q N -0.204 119.558 119.800 -0.063 0.000 1.993 21 Q HA -0.215 4.124 4.340 -0.002 0.000 0.202 21 Q C 1.945 177.902 176.000 -0.072 0.000 0.984 21 Q CA 1.836 57.597 55.803 -0.070 0.000 0.837 21 Q CB -0.214 28.491 28.738 -0.054 0.000 0.902 21 Q HN 0.460 nan 8.270 nan 0.000 0.423 22 N N 0.669 119.339 118.700 -0.049 0.000 2.272 22 N HA -0.157 4.582 4.740 -0.002 0.000 0.185 22 N C 1.510 176.975 175.510 -0.074 0.000 1.014 22 N CA 0.666 53.684 53.050 -0.054 0.000 0.870 22 N CB -0.224 38.247 38.487 -0.026 0.000 0.975 22 N HN 0.096 nan 8.380 nan 0.000 0.433 23 L N 0.726 121.913 121.223 -0.059 0.000 2.017 23 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 23 L C 2.403 179.235 176.870 -0.063 0.000 1.073 23 L CA 1.705 56.523 54.840 -0.038 0.000 0.745 23 L CB -1.143 40.867 42.059 -0.083 0.000 0.894 23 L HN 0.375 nan 8.230 nan 0.000 0.432 24 T N -5.194 109.284 114.554 -0.127 0.000 2.720 24 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 24 T C 1.808 176.461 174.700 -0.078 0.000 1.037 24 T CA 1.898 63.932 62.100 -0.111 0.000 1.144 24 T CB -1.049 67.751 68.868 -0.112 0.000 0.864 24 T HN 0.333 nan 8.240 nan 0.000 0.444 25 T N 1.882 116.381 114.554 -0.091 0.000 2.708 25 T HA -0.103 4.246 4.350 -0.002 0.000 0.266 25 T C 2.255 176.870 174.700 -0.141 0.000 1.037 25 T CA 1.997 64.037 62.100 -0.100 0.000 1.146 25 T CB -0.959 67.849 68.868 -0.099 0.000 0.865 25 T HN 0.553 nan 8.240 nan 0.000 0.435 26 T N 0.468 114.893 114.554 -0.216 0.000 2.701 26 T HA 0.036 4.386 4.350 -0.002 0.000 0.263 26 T C 0.487 174.910 174.700 -0.462 0.000 1.040 26 T CA 1.113 62.957 62.100 -0.427 0.000 1.147 26 T CB -0.214 68.203 68.868 -0.752 0.000 0.865 26 T HN 0.306 nan 8.240 nan 0.000 0.426 27 Y N 0.611 120.832 120.300 -0.131 0.000 2.596 27 Y HA 0.456 5.005 4.550 -0.002 0.000 0.326 27 Y C 0.442 176.288 175.900 -0.091 0.000 1.167 27 Y CA -1.448 56.582 58.100 -0.116 0.000 1.246 27 Y CB 0.710 39.085 38.460 -0.142 0.000 1.347 27 Y HN -0.065 nan 8.280 nan 0.000 0.515 28 E N 1.530 121.803 120.200 0.121 0.000 1.802 28 E HA 0.291 4.640 4.350 -0.002 0.000 0.265 28 E C -1.144 175.446 176.600 -0.017 0.000 1.168 28 E CA 0.136 56.562 56.400 0.044 0.000 1.033 28 E CB -0.260 29.460 29.700 0.033 0.000 1.095 28 E HN 0.302 nan 8.360 nan 0.000 0.436 29 I N 1.927 122.510 120.570 0.021 0.000 2.569 29 I HA 0.308 4.477 4.170 -0.002 0.000 0.296 29 I C -0.692 175.504 176.117 0.132 0.000 1.028 29 I CA -1.115 60.198 61.300 0.023 0.000 1.082 29 I CB 2.132 40.092 38.000 -0.068 0.000 1.264 29 I HN 0.028 nan 8.210 nan 0.000 0.429 30 V N 6.908 126.986 119.914 0.274 0.000 2.349 30 V HA 0.300 4.419 4.120 -0.002 0.000 0.284 30 V C 0.190 176.541 176.094 0.429 0.000 1.014 30 V CA -0.618 61.896 62.300 0.357 0.000 0.826 30 V CB 1.448 33.570 31.823 0.498 0.000 1.009 30 V HN 0.510 nan 8.190 nan 0.000 0.431 31 L N 3.792 125.198 121.223 0.306 0.000 2.578 31 L HA -0.049 4.290 4.340 -0.002 0.000 0.279 31 L C 0.627 177.834 176.870 0.561 0.000 1.227 31 L CA 0.780 55.829 54.840 0.348 0.000 0.900 31 L CB 0.521 42.686 42.059 0.177 0.000 1.144 31 L HN 0.729 nan 8.230 nan 0.000 0.496 32 W N 0.925 122.395 121.300 0.283 0.000 2.846 32 W HA 0.127 4.786 4.660 -0.001 0.000 0.273 32 W C 0.764 177.359 176.519 0.128 0.000 1.081 32 W CA 0.063 57.585 57.345 0.295 0.000 1.692 32 W CB 0.182 29.807 29.460 0.275 0.000 1.106 32 W HN 0.404 nan 8.180 nan 0.000 0.577 33 Q N 1.552 121.556 119.800 0.340 0.000 2.292 33 Q HA 0.274 4.613 4.340 -0.002 0.000 0.270 33 Q C -2.581 173.429 176.000 0.018 0.000 1.024 33 Q CA -2.136 53.694 55.803 0.044 0.000 0.768 33 Q CB 2.906 31.561 28.738 -0.138 0.000 1.250 33 Q HN -0.247 nan 8.270 nan 0.000 0.447 34 P HA 0.031 nan 4.420 nan 0.000 0.279 34 P C 0.823 178.104 177.300 -0.031 0.000 1.282 34 P CA -0.315 62.739 63.100 -0.076 0.000 0.788 34 P CB 0.719 32.318 31.700 -0.168 0.000 1.139 35 V N -1.916 117.946 119.914 -0.086 0.000 2.332 35 V HA -0.113 4.006 4.120 -0.002 0.000 0.248 35 V C 1.310 177.371 176.094 -0.054 0.000 1.055 35 V CA 2.357 64.626 62.300 -0.052 0.000 1.038 35 V CB -2.199 29.565 31.823 -0.098 0.000 0.651 35 V HN 0.801 nan 8.190 nan 0.000 0.450 36 T N -3.884 110.602 114.554 -0.114 0.000 2.900 36 T HA 0.777 5.126 4.350 -0.002 0.000 0.295 36 T C 0.733 175.374 174.700 -0.098 0.000 1.044 36 T CA -0.115 61.928 62.100 -0.095 0.000 0.995 36 T CB 2.094 70.895 68.868 -0.111 0.000 1.072 36 T HN 0.278 nan 8.240 nan 0.000 0.473 37 A N 1.867 124.642 122.820 -0.075 0.000 1.986 37 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 37 A C 2.026 179.561 177.584 -0.081 0.000 1.171 37 A CA 2.135 54.127 52.037 -0.075 0.000 0.640 37 A CB -0.980 17.977 19.000 -0.071 0.000 0.811 37 A HN 1.014 nan 8.150 nan 0.000 0.451 38 D N -0.052 120.295 120.400 -0.088 0.000 2.310 38 D HA -0.107 4.532 4.640 -0.002 0.000 0.212 38 D C 1.529 177.767 176.300 -0.104 0.000 0.965 38 D CA 0.841 54.790 54.000 -0.086 0.000 0.879 38 D CB -0.352 40.400 40.800 -0.081 0.000 0.921 38 D HN 0.511 nan 8.370 nan 0.000 0.510 39 L N 0.338 121.475 121.223 -0.142 0.000 2.591 39 L HA 0.207 4.546 4.340 -0.002 0.000 0.228 39 L C 0.942 177.741 176.870 -0.119 0.000 1.133 39 L CA -0.210 54.525 54.840 -0.175 0.000 0.880 39 L CB -0.000 41.865 42.059 -0.323 0.000 1.033 39 L HN -0.109 nan 8.230 nan 0.000 0.450 40 I N 1.300 121.818 120.570 -0.087 0.000 2.587 40 I HA 0.020 4.189 4.170 -0.002 0.000 0.284 40 I C 0.050 176.140 176.117 -0.046 0.000 1.134 40 I CA 0.050 61.315 61.300 -0.058 0.000 1.410 40 I CB 0.488 38.461 38.000 -0.045 0.000 1.392 40 I HN -0.152 nan 8.210 nan 0.000 0.545 41 V N 3.262 123.154 119.914 -0.038 0.000 2.960 41 V HA 0.450 4.569 4.120 -0.002 0.000 0.315 41 V C 0.829 176.911 176.094 -0.020 0.000 1.087 41 V CA -1.086 61.197 62.300 -0.029 0.000 0.982 41 V CB 1.669 33.476 31.823 -0.027 0.000 1.039 41 V HN 0.687 nan 8.190 nan 0.000 0.437 42 K N 0.831 121.221 120.400 -0.016 0.000 1.976 42 K HA -0.216 4.103 4.320 -0.002 0.000 0.233 42 K C 0.866 177.461 176.600 -0.009 0.000 1.032 42 K CA 2.644 58.924 56.287 -0.012 0.000 1.032 42 K CB -0.244 32.250 32.500 -0.011 0.000 0.733 42 K HN 0.696 nan 8.250 nan 0.000 0.448 43 K N 1.222 121.617 120.400 -0.009 0.000 2.969 43 K HA 0.139 4.458 4.320 -0.002 0.000 0.222 43 K C -0.758 175.839 176.600 -0.006 0.000 1.172 43 K CA 0.059 56.343 56.287 -0.006 0.000 1.192 43 K CB 0.545 33.042 32.500 -0.005 0.000 1.111 43 K HN 0.096 nan 8.250 nan 0.000 0.457 44 K N 0.782 121.176 120.400 -0.010 0.000 2.422 44 K HA 0.190 4.509 4.320 -0.002 0.000 0.251 44 K C -0.843 175.743 176.600 -0.023 0.000 0.933 44 K CA -0.809 55.469 56.287 -0.016 0.000 0.798 44 K CB 2.420 34.906 32.500 -0.022 0.000 1.238 44 K HN 0.037 nan 8.250 nan 0.000 0.428 45 Q N 2.262 122.042 119.800 -0.033 0.000 2.271 45 Q HA 0.119 4.458 4.340 -0.002 0.000 0.273 45 Q C -0.680 175.255 176.000 -0.108 0.000 1.051 45 Q CA -0.163 55.620 55.803 -0.032 0.000 0.901 45 Q CB 0.751 29.491 28.738 0.004 0.000 1.174 45 Q HN 0.298 nan 8.270 nan 0.000 0.385 46 V N 4.601 124.513 119.914 -0.004 0.000 2.644 46 V HA 0.252 4.371 4.120 -0.002 0.000 0.295 46 V C -0.500 175.678 176.094 0.141 0.000 1.053 46 V CA -0.329 61.994 62.300 0.039 0.000 0.987 46 V CB 1.319 33.241 31.823 0.164 0.000 1.006 46 V HN 0.810 nan 8.190 nan 0.000 0.472 47 H N 4.314 123.498 119.070 0.190 0.000 2.600 47 H HA 0.695 5.250 4.556 -0.002 0.000 0.357 47 H C -1.029 174.396 175.328 0.162 0.000 1.106 47 H CA -0.597 55.490 56.048 0.065 0.000 1.193 47 H CB 1.819 31.677 29.762 0.160 0.000 1.594 47 H HN 0.622 nan 8.280 nan 0.000 0.526 48 F N 0.326 120.264 119.950 -0.020 0.000 2.654 48 F HA 0.367 4.893 4.527 -0.002 0.000 0.308 48 F C -1.802 173.821 175.800 -0.295 0.000 1.108 48 F CA -1.540 56.391 58.000 -0.115 0.000 0.957 48 F CB 0.901 39.896 39.000 -0.009 0.000 1.309 48 F HN 0.340 nan 8.300 nan 0.000 0.446 49 F N 3.340 123.144 119.950 -0.244 0.000 2.420 49 F HA 0.698 5.224 4.527 -0.001 0.000 0.352 49 F C -1.080 174.745 175.800 0.042 0.000 1.108 49 F CA -1.013 56.845 58.000 -0.238 0.000 1.162 49 F CB 1.048 39.973 39.000 -0.124 0.000 1.118 49 F HN 0.395 nan 8.300 nan 0.000 0.510 50 V N 6.404 125.895 119.914 -0.705 0.000 2.398 50 V HA 0.208 4.327 4.120 -0.002 0.000 0.286 50 V C -0.003 175.427 176.094 -1.107 0.000 1.026 50 V CA -1.079 60.806 62.300 -0.691 0.000 0.868 50 V CB 1.206 32.858 31.823 -0.284 0.000 0.982 50 V HN 0.820 nan 8.190 nan 0.000 0.443 51 N N 3.559 121.733 118.700 -0.878 0.000 2.441 51 N HA 0.228 4.967 4.740 -0.002 0.000 0.251 51 N C 1.289 176.664 175.510 -0.225 0.000 1.242 51 N CA 0.640 53.405 53.050 -0.474 0.000 0.898 51 N CB 1.424 39.824 38.487 -0.144 0.000 1.100 51 N HN 0.774 nan 8.380 nan 0.000 0.443 52 A N 2.232 125.000 122.820 -0.086 0.000 1.903 52 A HA -0.265 4.054 4.320 -0.002 0.000 0.219 52 A C 2.223 179.774 177.584 -0.056 0.000 1.191 52 A CA 2.549 54.555 52.037 -0.051 0.000 0.638 52 A CB -1.533 17.468 19.000 0.001 0.000 0.823 52 A HN 0.861 nan 8.150 nan 0.000 0.451 53 S N -0.269 115.409 115.700 -0.036 0.000 2.370 53 S HA -0.183 4.286 4.470 -0.002 0.000 0.226 53 S C 1.159 175.734 174.600 -0.041 0.000 1.033 53 S CA 1.586 59.772 58.200 -0.023 0.000 1.011 53 S CB -0.431 62.770 63.200 0.001 0.000 0.852 53 S HN 0.550 nan 8.310 nan 0.000 0.457 54 D N 0.579 120.937 120.400 -0.070 0.000 2.349 54 D HA 0.277 4.916 4.640 -0.002 0.000 0.214 54 D C 1.822 178.000 176.300 -0.204 0.000 1.063 54 D CA 0.044 53.978 54.000 -0.109 0.000 0.847 54 D CB 0.184 40.954 40.800 -0.050 0.000 0.933 54 D HN 0.268 nan 8.370 nan 0.000 0.513 55 V N 1.369 121.182 119.914 -0.168 0.000 2.220 55 V HA -0.287 3.832 4.120 -0.002 0.000 0.250 55 V C 2.025 178.024 176.094 -0.158 0.000 1.056 55 V CA 1.944 64.143 62.300 -0.169 0.000 1.016 55 V CB -0.270 31.472 31.823 -0.135 0.000 0.639 55 V HN 0.125 nan 8.190 nan 0.000 0.446 56 D N -0.263 120.065 120.400 -0.120 0.000 2.117 56 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 56 D C 2.106 178.340 176.300 -0.108 0.000 0.987 56 D CA 1.056 54.998 54.000 -0.095 0.000 0.829 56 D CB -0.489 40.273 40.800 -0.063 0.000 0.961 56 D HN 0.435 nan 8.370 nan 0.000 0.460 57 N N 0.451 119.069 118.700 -0.137 0.000 2.061 57 N HA -0.132 4.607 4.740 -0.002 0.000 0.193 57 N C 2.056 177.392 175.510 -0.291 0.000 1.030 57 N CA 0.714 53.666 53.050 -0.164 0.000 0.856 57 N CB -0.470 37.913 38.487 -0.172 0.000 1.023 57 N HN 0.124 nan 8.380 nan 0.000 0.424 58 V N 1.780 121.417 119.914 -0.462 0.000 2.307 58 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 58 V C 2.308 178.319 176.094 -0.139 0.000 1.045 58 V CA 1.441 63.470 62.300 -0.453 0.000 1.024 58 V CB -0.396 31.172 31.823 -0.426 0.000 0.651 58 V HN 0.279 nan 8.190 nan 0.000 0.449 59 K N 0.220 120.555 120.400 -0.108 0.000 2.074 59 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 59 K C 2.244 178.825 176.600 -0.030 0.000 1.048 59 K CA 1.641 57.895 56.287 -0.054 0.000 0.926 59 K CB -0.423 32.037 32.500 -0.067 0.000 0.713 59 K HN 0.492 nan 8.250 nan 0.000 0.444 60 A N 0.729 123.530 122.820 -0.030 0.000 1.969 60 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 60 A C 1.972 179.571 177.584 0.026 0.000 1.169 60 A CA 1.253 53.288 52.037 -0.005 0.000 0.635 60 A CB -0.625 18.376 19.000 0.002 0.000 0.810 60 A HN 0.355 nan 8.150 nan 0.000 0.445 61 H N -0.326 118.712 119.070 -0.053 0.000 2.395 61 H HA 0.059 4.614 4.556 -0.001 0.000 0.299 61 H C 1.836 177.160 175.328 -0.008 0.000 1.070 61 H CA 1.496 57.538 56.048 -0.011 0.000 1.356 61 H CB 0.039 29.808 29.762 0.011 0.000 1.401 61 H HN 0.419 nan 8.280 nan 0.000 0.524 62 L N 0.490 121.745 121.223 0.053 0.000 2.156 62 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 62 L C 2.596 179.451 176.870 -0.025 0.000 1.095 62 L CA 0.514 55.366 54.840 0.020 0.000 0.770 62 L CB -0.398 41.698 42.059 0.061 0.000 0.914 62 L HN 0.309 nan 8.230 nan 0.000 0.439 63 N N 0.567 119.249 118.700 -0.030 0.000 2.028 63 N HA -0.175 4.565 4.740 -0.002 0.000 0.194 63 N C 1.887 177.363 175.510 -0.058 0.000 1.050 63 N CA 1.606 54.633 53.050 -0.038 0.000 0.848 63 N CB -0.235 38.234 38.487 -0.031 0.000 1.038 63 N HN 0.042 nan 8.380 nan 0.000 0.423 64 V N 1.172 121.038 119.914 -0.080 0.000 2.324 64 V HA -0.209 3.910 4.120 -0.002 0.000 0.250 64 V C 2.256 178.276 176.094 -0.123 0.000 1.060 64 V CA 1.910 64.150 62.300 -0.100 0.000 1.042 64 V CB -0.633 31.118 31.823 -0.120 0.000 0.650 64 V HN 0.367 nan 8.190 nan 0.000 0.450 65 S N -0.486 115.110 115.700 -0.173 0.000 2.469 65 S HA 0.024 4.493 4.470 -0.002 0.000 0.238 65 S C 1.385 175.941 174.600 -0.073 0.000 0.998 65 S CA 0.858 58.973 58.200 -0.142 0.000 0.957 65 S CB -0.237 62.870 63.200 -0.156 0.000 0.764 65 S HN 1.115 nan 8.310 nan 0.000 0.514 66 G N 1.292 110.057 108.800 -0.058 0.000 2.248 66 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.263 66 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.263 66 G C -0.185 174.700 174.900 -0.024 0.000 1.082 66 G CA -0.194 44.884 45.100 -0.037 0.000 0.863 66 G HN 0.503 nan 8.290 nan 0.000 0.495 67 I N 0.868 121.427 120.570 -0.018 0.000 2.362 67 I HA 0.276 4.445 4.170 -0.002 0.000 0.289 67 I C -1.844 174.274 176.117 0.001 0.000 0.994 67 I CA -2.491 58.808 61.300 -0.001 0.000 1.158 67 I CB 1.755 39.765 38.000 0.017 0.000 1.315 67 I HN -0.121 nan 8.210 nan 0.000 0.451 68 P HA -0.086 nan 4.420 nan 0.000 0.259 68 P C -0.818 176.484 177.300 0.002 0.000 1.163 68 P CA 0.138 63.236 63.100 -0.003 0.000 0.760 68 P CB 0.230 31.929 31.700 -0.002 0.000 0.762 69 C N 3.351 122.642 119.300 -0.014 0.000 3.046 69 C HA 0.671 5.130 4.460 -0.002 0.000 0.388 69 C C -1.124 173.831 174.990 -0.059 0.000 1.041 69 C CA 0.024 59.026 59.018 -0.026 0.000 1.241 69 C CB 0.562 28.296 27.740 -0.010 0.000 1.638 69 C HN 0.728 nan 8.230 nan 0.000 0.539 70 S N 4.409 120.052 115.700 -0.095 0.000 2.533 70 S HA 0.717 5.186 4.470 -0.002 0.000 0.271 70 S C -1.347 173.150 174.600 -0.173 0.000 1.143 70 S CA -0.593 57.538 58.200 -0.116 0.000 0.891 70 S CB 1.323 64.463 63.200 -0.100 0.000 1.105 70 S HN 1.099 nan 8.310 nan 0.000 0.468 71 V N 4.436 124.247 119.914 -0.171 0.000 2.455 71 V HA 0.210 4.329 4.120 -0.002 0.000 0.273 71 V C 0.566 176.520 176.094 -0.234 0.000 1.045 71 V CA -0.485 61.688 62.300 -0.210 0.000 0.976 71 V CB 0.891 32.614 31.823 -0.167 0.000 0.993 71 V HN 0.909 nan 8.190 nan 0.000 0.475 72 L N 5.680 126.722 121.223 -0.302 0.000 2.202 72 L HA 0.292 4.631 4.340 -0.002 0.000 0.205 72 L C 0.493 177.175 176.870 -0.313 0.000 1.083 72 L CA 1.477 56.117 54.840 -0.333 0.000 0.790 72 L CB -0.342 41.462 42.059 -0.425 0.000 0.942 72 L HN 0.439 nan 8.230 nan 0.000 0.452 73 L N -1.203 119.853 121.223 -0.278 0.000 2.457 73 L HA 0.396 4.735 4.340 -0.002 0.000 0.266 73 L C 0.901 177.685 176.870 -0.142 0.000 0.979 73 L CA -0.316 54.403 54.840 -0.201 0.000 0.857 73 L CB 1.600 43.554 42.059 -0.175 0.000 1.213 73 L HN -0.121 nan 8.230 nan 0.000 0.418 74 A N 1.322 124.076 122.820 -0.110 0.000 1.969 74 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 74 A C 0.756 178.312 177.584 -0.048 0.000 1.169 74 A CA 1.273 53.261 52.037 -0.082 0.000 0.635 74 A CB -0.056 18.903 19.000 -0.070 0.000 0.810 74 A HN 0.678 nan 8.150 nan 0.000 0.445 75 D N -0.441 119.940 120.400 -0.031 0.000 2.432 75 D HA 0.402 5.041 4.640 -0.002 0.000 0.265 75 D C 0.833 177.135 176.300 0.003 0.000 1.160 75 D CA -0.217 53.779 54.000 -0.006 0.000 0.911 75 D CB 1.252 42.050 40.800 -0.002 0.000 1.052 75 D HN -0.059 nan 8.370 nan 0.000 0.508 76 V N 2.699 122.624 119.914 0.018 0.000 2.407 76 V HA -0.175 3.944 4.120 -0.002 0.000 0.248 76 V C 2.355 178.440 176.094 -0.015 0.000 1.055 76 V CA 1.651 63.956 62.300 0.010 0.000 1.049 76 V CB -0.189 31.663 31.823 0.049 0.000 0.662 76 V HN 0.578 nan 8.190 nan 0.000 0.455 77 E N 0.175 120.378 120.200 0.006 0.000 2.051 77 E HA -0.309 4.040 4.350 -0.002 0.000 0.192 77 E C 2.044 178.633 176.600 -0.018 0.000 0.991 77 E CA 1.699 58.095 56.400 -0.008 0.000 0.799 77 E CB -0.221 29.486 29.700 0.013 0.000 0.748 77 E HN 0.613 nan 8.360 nan 0.000 0.449 78 D N 0.566 120.963 120.400 -0.006 0.000 2.106 78 D HA -0.191 4.449 4.640 -0.002 0.000 0.191 78 D C 2.255 178.549 176.300 -0.009 0.000 0.997 78 D CA 1.204 55.202 54.000 -0.002 0.000 0.834 78 D CB -0.353 40.451 40.800 0.007 0.000 0.956 78 D HN 0.250 nan 8.370 nan 0.000 0.448 79 L N 0.236 121.455 121.223 -0.007 0.000 2.042 79 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 79 L C 2.765 179.589 176.870 -0.076 0.000 1.076 79 L CA 0.889 55.721 54.840 -0.014 0.000 0.749 79 L CB -0.335 41.734 42.059 0.016 0.000 0.893 79 L HN 0.124 nan 8.230 nan 0.000 0.432 80 I N -1.029 119.472 120.570 -0.116 0.000 2.264 80 I HA -0.295 3.874 4.170 -0.002 0.000 0.248 80 I C 2.612 178.648 176.117 -0.135 0.000 1.111 80 I CA 1.056 62.240 61.300 -0.192 0.000 1.382 80 I CB -0.299 37.583 38.000 -0.197 0.000 1.060 80 I HN 0.380 nan 8.210 nan 0.000 0.418 81 Q N 0.225 119.983 119.800 -0.070 0.000 2.083 81 Q HA -0.185 4.154 4.340 -0.002 0.000 0.198 81 Q C 2.150 178.144 176.000 -0.010 0.000 0.969 81 Q CA 1.312 57.096 55.803 -0.032 0.000 0.838 81 Q CB -0.296 28.436 28.738 -0.010 0.000 0.900 81 Q HN 0.590 nan 8.270 nan 0.000 0.436 82 Q N 0.570 120.366 119.800 -0.007 0.000 2.014 82 Q HA -0.206 4.133 4.340 -0.002 0.000 0.207 82 Q C 2.166 178.188 176.000 0.037 0.000 0.993 82 Q CA 1.499 57.311 55.803 0.015 0.000 0.850 82 Q CB -0.037 28.708 28.738 0.012 0.000 0.916 82 Q HN 0.432 nan 8.270 nan 0.000 0.417 83 Q N -0.173 119.639 119.800 0.019 0.000 2.170 83 Q HA -0.139 4.200 4.340 -0.002 0.000 0.203 83 Q C 1.926 177.980 176.000 0.089 0.000 0.976 83 Q CA 0.928 56.783 55.803 0.088 0.000 0.858 83 Q CB 0.020 28.724 28.738 -0.057 0.000 0.907 83 Q HN 0.457 nan 8.270 nan 0.000 0.433 84 I N 0.282 120.832 120.570 -0.033 0.000 3.059 84 I HA -0.164 4.005 4.170 -0.002 0.000 0.270 84 I C 2.301 178.521 176.117 0.171 0.000 1.238 84 I CA 0.605 61.855 61.300 -0.083 0.000 1.478 84 I CB -0.001 37.912 38.000 -0.145 0.000 1.097 84 I HN 0.189 nan 8.210 nan 0.000 0.455 85 S N 0.445 116.218 115.700 0.122 0.000 2.395 85 S HA -0.041 4.429 4.470 -0.002 0.000 0.225 85 S C 1.599 176.279 174.600 0.133 0.000 1.027 85 S CA 0.695 58.968 58.200 0.121 0.000 0.965 85 S CB -0.316 62.929 63.200 0.075 0.000 0.812 85 S HN 0.335 nan 8.310 nan 0.000 0.482 86 N N 2.119 120.894 118.700 0.125 0.000 2.398 86 N HA 0.142 4.881 4.740 -0.002 0.000 0.188 86 N C -0.285 175.298 175.510 0.122 0.000 1.122 86 N CA 0.235 53.343 53.050 0.096 0.000 0.866 86 N CB -0.575 37.941 38.487 0.049 0.000 0.970 86 N HN 0.518 nan 8.380 nan 0.000 0.462 87 D N 0.171 120.694 120.400 0.205 0.000 2.533 87 D HA -0.033 4.606 4.640 -0.002 0.000 0.236 87 D C 0.652 177.065 176.300 0.188 0.000 1.137 87 D CA 1.079 55.239 54.000 0.267 0.000 0.867 87 D CB 0.432 41.416 40.800 0.307 0.000 1.170 87 D HN 0.131 nan 8.370 nan 0.000 0.474 88 T N 1.237 115.900 114.554 0.180 0.000 10.716 88 T HA -0.272 4.077 4.350 -0.002 0.000 0.368 88 T C 1.537 176.296 174.700 0.098 0.000 1.780 88 T CA 1.068 63.235 62.100 0.112 0.000 2.855 88 T CB -1.369 67.541 68.868 0.071 0.000 2.435 88 T HN 0.294 nan 8.240 nan 0.000 0.858 89 V N 1.966 121.941 119.914 0.103 0.000 2.244 89 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 89 V C 1.700 177.838 176.094 0.074 0.000 1.038 89 V CA 2.414 64.760 62.300 0.078 0.000 1.026 89 V CB -0.864 31.002 31.823 0.072 0.000 0.660 89 V HN 0.929 nan 8.190 nan 0.000 0.472 90 S N 1.428 117.190 115.700 0.103 0.000 2.645 90 S HA 0.448 4.917 4.470 -0.002 0.000 0.266 90 S C -2.305 172.327 174.600 0.053 0.000 1.258 90 S CA -1.154 57.094 58.200 0.079 0.000 0.990 90 S CB 0.598 63.850 63.200 0.086 0.000 0.967 90 S HN 0.384 nan 8.310 nan 0.000 0.556 91 P HA 0.394 nan 4.420 nan 0.000 0.275 91 P C 0.364 177.434 177.300 -0.385 0.000 1.266 91 P CA -0.713 62.281 63.100 -0.177 0.000 0.793 91 P CB 0.559 32.176 31.700 -0.138 0.000 1.074 92 R N 0.216 120.285 120.500 -0.718 0.000 2.090 92 R HA -0.024 4.315 4.340 -0.002 0.000 0.228 92 R C 2.173 178.090 176.300 -0.639 0.000 1.110 92 R CA 1.474 56.826 56.100 -1.248 0.000 0.973 92 R CB -0.903 28.401 30.300 -1.660 0.000 0.869 92 R HN 0.517 nan 8.270 nan 0.000 0.440 93 A N 1.397 124.074 122.820 -0.239 0.000 1.873 93 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 93 A C 1.253 178.887 177.584 0.083 0.000 1.193 93 A CA 1.514 53.608 52.037 0.096 0.000 0.629 93 A CB -0.772 18.295 19.000 0.111 0.000 0.826 93 A HN 0.454 nan 8.150 nan 0.000 0.447 94 S N -0.773 114.924 115.700 -0.005 0.000 2.558 94 S HA 0.347 4.816 4.470 -0.002 0.000 0.288 94 S C 1.283 175.972 174.600 0.147 0.000 1.318 94 S CA 0.216 58.451 58.200 0.058 0.000 1.056 94 S CB 0.878 64.101 63.200 0.038 0.000 0.853 94 S HN 1.398 nan 8.310 nan 0.000 0.505 95 A N 3.574 126.481 122.820 0.145 0.000 1.929 95 A HA -0.209 4.110 4.320 -0.002 0.000 0.221 95 A C 2.409 180.128 177.584 0.224 0.000 1.211 95 A CA 2.687 54.834 52.037 0.184 0.000 0.657 95 A CB -1.762 17.307 19.000 0.115 0.000 0.827 95 A HN 1.416 nan 8.150 nan 0.000 0.462 96 S N -2.635 113.155 115.700 0.150 0.000 2.478 96 S HA -0.028 4.441 4.470 -0.002 0.000 0.222 96 S C 1.654 176.313 174.600 0.098 0.000 1.008 96 S CA 0.741 59.012 58.200 0.118 0.000 0.928 96 S CB -0.661 62.584 63.200 0.075 0.000 0.781 96 S HN 0.603 nan 8.310 nan 0.000 0.518 97 Y N 2.102 122.364 120.300 -0.064 0.000 2.181 97 Y HA -0.276 4.273 4.550 -0.002 0.000 0.284 97 Y C 1.511 177.324 175.900 -0.145 0.000 1.179 97 Y CA 1.499 59.513 58.100 -0.143 0.000 1.179 97 Y CB -0.499 37.726 38.460 -0.392 0.000 0.973 97 Y HN 0.255 nan 8.280 nan 0.000 0.519 98 Y N 0.011 120.420 120.300 0.182 0.000 2.546 98 Y HA 0.044 4.593 4.550 -0.002 0.000 0.287 98 Y C 1.120 177.083 175.900 0.106 0.000 1.158 98 Y CA 0.708 58.873 58.100 0.108 0.000 1.307 98 Y CB -0.181 38.326 38.460 0.080 0.000 1.036 98 Y HN 0.243 nan 8.280 nan 0.000 0.532 99 E N 0.259 120.539 120.200 0.134 0.000 2.496 99 E HA 0.163 4.512 4.350 -0.002 0.000 0.202 99 E C -0.427 176.063 176.600 -0.184 0.000 1.021 99 E CA -0.037 56.375 56.400 0.020 0.000 1.015 99 E CB 0.137 29.877 29.700 0.068 0.000 1.102 99 E HN 0.428 nan 8.360 nan 0.000 0.452 100 Q N 0.260 119.865 119.800 -0.325 0.000 2.315 100 Q HA 0.326 4.665 4.340 -0.002 0.000 0.273 100 Q C -1.280 174.236 176.000 -0.807 0.000 1.053 100 Q CA -0.887 54.624 55.803 -0.487 0.000 0.817 100 Q CB 1.769 30.291 28.738 -0.360 0.000 1.326 100 Q HN 0.156 nan 8.270 nan 0.000 0.423 101 Y N 1.528 121.605 120.300 -0.371 0.000 2.359 101 Y HA 0.197 4.746 4.550 -0.002 0.000 0.330 101 Y C 0.339 176.000 175.900 -0.397 0.000 1.143 101 Y CA 0.197 58.146 58.100 -0.251 0.000 1.318 101 Y CB 0.621 39.164 38.460 0.138 0.000 1.234 101 Y HN 0.421 nan 8.280 nan 0.000 0.522 102 H N 0.051 119.234 119.070 0.188 0.000 2.622 102 H HA 0.329 4.884 4.556 -0.001 0.000 0.363 102 H C -0.255 174.886 175.328 -0.311 0.000 1.151 102 H CA -1.074 54.932 56.048 -0.070 0.000 1.184 102 H CB 1.846 31.439 29.762 -0.282 0.000 1.643 102 H HN 0.664 nan 8.280 nan 0.000 0.531 103 S N 1.179 116.376 115.700 -0.839 0.000 2.584 103 S HA -0.006 4.463 4.470 -0.002 0.000 0.270 103 S C 1.498 175.740 174.600 -0.597 0.000 1.346 103 S CA -0.655 56.647 58.200 -1.497 0.000 1.018 103 S CB 0.913 63.263 63.200 -1.418 0.000 0.899 103 S HN 0.543 nan 8.310 nan 0.000 0.542 104 L N 1.841 122.762 121.223 -0.504 0.000 2.043 104 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 104 L C 2.070 178.755 176.870 -0.307 0.000 1.075 104 L CA 2.150 56.802 54.840 -0.313 0.000 0.752 104 L CB -1.460 40.410 42.059 -0.315 0.000 0.891 104 L HN 0.860 nan 8.230 nan 0.000 0.432 105 N N -0.643 117.923 118.700 -0.224 0.000 2.069 105 N HA -0.252 4.487 4.740 -0.002 0.000 0.191 105 N C 1.832 177.346 175.510 0.007 0.000 1.031 105 N CA 1.413 54.440 53.050 -0.038 0.000 0.852 105 N CB -0.149 38.309 38.487 -0.049 0.000 1.018 105 N HN 0.455 nan 8.380 nan 0.000 0.423 106 E N 0.508 120.658 120.200 -0.084 0.000 2.110 106 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 106 E C 1.739 178.390 176.600 0.084 0.000 0.988 106 E CA 1.053 57.441 56.400 -0.020 0.000 0.804 106 E CB -0.228 29.415 29.700 -0.095 0.000 0.745 106 E HN 0.431 nan 8.360 nan 0.000 0.458 107 I N -0.336 120.249 120.570 0.025 0.000 2.202 107 I HA -0.268 3.901 4.170 -0.002 0.000 0.242 107 I C 1.802 178.093 176.117 0.290 0.000 1.091 107 I CA 0.970 62.343 61.300 0.121 0.000 1.368 107 I CB -0.422 37.532 38.000 -0.077 0.000 1.058 107 I HN 0.170 nan 8.210 nan 0.000 0.410 108 Y N 1.465 121.872 120.300 0.178 0.000 2.097 108 Y HA -0.262 4.288 4.550 -0.001 0.000 0.282 108 Y C 3.048 179.044 175.900 0.160 0.000 1.152 108 Y CA 1.384 59.600 58.100 0.193 0.000 1.136 108 Y CB -1.102 37.457 38.460 0.164 0.000 0.975 108 Y HN 0.123 nan 8.280 nan 0.000 0.498 109 S N -1.073 114.806 115.700 0.297 0.000 2.370 109 S HA -0.263 4.206 4.470 -0.002 0.000 0.226 109 S C 1.731 176.453 174.600 0.203 0.000 1.033 109 S CA 1.339 59.650 58.200 0.185 0.000 1.011 109 S CB -0.927 62.342 63.200 0.114 0.000 0.852 109 S HN 0.705 nan 8.310 nan 0.000 0.457 110 W N 2.325 123.666 121.300 0.068 0.000 2.338 110 W HA -0.089 4.570 4.660 -0.001 0.000 0.304 110 W C 1.672 178.297 176.519 0.177 0.000 1.212 110 W CA 1.043 58.439 57.345 0.085 0.000 1.264 110 W CB -0.479 29.037 29.460 0.092 0.000 1.142 110 W HN 0.188 nan 8.180 nan 0.000 0.512 111 I N 0.849 121.484 120.570 0.107 0.000 2.208 111 I HA -0.334 3.835 4.170 -0.002 0.000 0.245 111 I C 2.436 178.410 176.117 -0.238 0.000 1.097 111 I CA 1.608 62.805 61.300 -0.172 0.000 1.363 111 I CB -0.580 37.474 38.000 0.090 0.000 1.051 111 I HN -0.021 nan 8.210 nan 0.000 0.413 112 E N 0.520 120.663 120.200 -0.095 0.000 2.047 112 E HA -0.238 4.111 4.350 -0.002 0.000 0.191 112 E C 2.015 178.534 176.600 -0.135 0.000 0.987 112 E CA 1.300 57.633 56.400 -0.111 0.000 0.799 112 E CB -0.786 28.891 29.700 -0.038 0.000 0.752 112 E HN 0.499 nan 8.360 nan 0.000 0.449 113 F N 1.246 121.049 119.950 -0.246 0.000 2.063 113 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 113 F C 2.356 177.958 175.800 -0.330 0.000 1.109 113 F CA 1.632 59.471 58.000 -0.269 0.000 1.212 113 F CB -0.222 38.609 39.000 -0.282 0.000 0.973 113 F HN 0.000 nan 8.300 nan 0.000 0.480 114 I N -0.390 119.814 120.570 -0.610 0.000 2.439 114 I HA -0.213 3.956 4.170 -0.002 0.000 0.251 114 I C 2.158 178.003 176.117 -0.454 0.000 1.139 114 I CA 1.545 62.437 61.300 -0.680 0.000 1.438 114 I CB -0.394 37.112 38.000 -0.824 0.000 1.085 114 I HN 0.192 nan 8.210 nan 0.000 0.427 115 T N 0.161 114.479 114.554 -0.392 0.000 2.777 115 T HA -0.159 4.190 4.350 -0.002 0.000 0.266 115 T C 1.572 176.119 174.700 -0.254 0.000 1.040 115 T CA 1.550 63.491 62.100 -0.266 0.000 1.141 115 T CB -0.182 68.550 68.868 -0.228 0.000 0.868 115 T HN 0.425 nan 8.240 nan 0.000 0.444 116 E N 0.042 120.060 120.200 -0.304 0.000 2.481 116 E HA 0.099 4.448 4.350 -0.002 0.000 0.195 116 E C 2.242 178.624 176.600 -0.363 0.000 1.047 116 E CA 0.090 56.327 56.400 -0.273 0.000 0.867 116 E CB 0.175 29.746 29.700 -0.214 0.000 0.858 116 E HN 0.232 nan 8.360 nan 0.000 0.513 117 R N 0.174 120.354 120.500 -0.533 0.000 2.156 117 R HA 0.027 4.366 4.340 -0.002 0.000 0.207 117 R C 0.306 176.185 176.300 -0.701 0.000 1.040 117 R CA 0.645 56.338 56.100 -0.678 0.000 1.013 117 R CB 0.540 30.229 30.300 -1.019 0.000 0.931 117 R HN 0.189 nan 8.270 nan 0.000 0.465 118 H N 0.039 118.921 119.070 -0.313 0.000 2.336 118 H HA 0.222 4.777 4.556 -0.002 0.000 0.230 118 H C -2.119 173.091 175.328 -0.196 0.000 1.426 118 H CA -1.791 54.117 56.048 -0.234 0.000 1.359 118 H CB 1.687 31.308 29.762 -0.235 0.000 1.555 118 H HN 0.161 nan 8.280 nan 0.000 0.512 119 P HA -0.179 nan 4.420 nan 0.000 0.216 119 P C 1.330 178.592 177.300 -0.063 0.000 1.153 119 P CA 1.392 64.439 63.100 -0.089 0.000 0.858 119 P CB 0.259 31.902 31.700 -0.095 0.000 0.789 120 D N -2.306 118.058 120.400 -0.059 0.000 2.371 120 D HA -0.100 4.539 4.640 -0.002 0.000 0.221 120 D C 1.605 177.856 176.300 -0.083 0.000 0.986 120 D CA 1.094 55.060 54.000 -0.057 0.000 0.899 120 D CB -0.694 40.076 40.800 -0.050 0.000 0.902 120 D HN 0.234 nan 8.370 nan 0.000 0.530 121 M N -0.862 118.680 119.600 -0.096 0.000 2.532 121 M HA 0.237 4.717 4.480 -0.002 0.000 0.244 121 M C 0.138 176.373 176.300 -0.108 0.000 1.390 121 M CA 0.032 55.241 55.300 -0.152 0.000 1.132 121 M CB 1.340 33.793 32.600 -0.246 0.000 1.466 121 M HN -0.129 nan 8.290 nan 0.000 0.550 122 L N 0.948 122.120 121.223 -0.086 0.000 2.325 122 L HA 0.490 4.829 4.340 -0.002 0.000 0.278 122 L C -0.727 176.119 176.870 -0.039 0.000 1.023 122 L CA -0.440 54.358 54.840 -0.069 0.000 0.811 122 L CB 1.886 43.882 42.059 -0.106 0.000 1.249 122 L HN 0.039 nan 8.230 nan 0.000 0.431 123 T N 1.187 115.743 114.554 0.004 0.000 2.879 123 T HA 0.246 4.595 4.350 -0.002 0.000 0.290 123 T C -0.533 174.197 174.700 0.050 0.000 0.993 123 T CA -0.779 61.340 62.100 0.031 0.000 0.975 123 T CB 1.996 70.913 68.868 0.083 0.000 0.981 123 T HN 0.406 nan 8.240 nan 0.000 0.439 124 K N 3.622 124.025 120.400 0.004 0.000 2.312 124 K HA 0.463 4.782 4.320 -0.002 0.000 0.287 124 K C -0.855 175.814 176.600 0.115 0.000 1.062 124 K CA -0.415 55.868 56.287 -0.006 0.000 0.934 124 K CB 0.274 32.670 32.500 -0.173 0.000 1.027 124 K HN 0.569 nan 8.250 nan 0.000 0.478 125 I N 4.573 125.266 120.570 0.205 0.000 2.389 125 I HA 0.128 4.297 4.170 -0.002 0.000 0.288 125 I C -0.069 176.273 176.117 0.374 0.000 0.999 125 I CA -0.905 60.555 61.300 0.267 0.000 1.129 125 I CB 1.368 39.521 38.000 0.254 0.000 1.288 125 I HN 0.621 nan 8.210 nan 0.000 0.444 126 H N 7.928 127.188 119.070 0.315 0.000 2.652 126 H HA 0.313 4.868 4.556 -0.001 0.000 0.298 126 H C 0.126 175.553 175.328 0.165 0.000 1.076 126 H CA -0.244 55.980 56.048 0.293 0.000 1.360 126 H CB 1.505 31.430 29.762 0.271 0.000 1.421 126 H HN 0.774 nan 8.280 nan 0.000 0.464 127 I N 2.054 122.473 120.570 -0.252 0.000 4.081 127 I HA 0.523 4.692 4.170 -0.002 0.000 0.333 127 I C 0.482 176.471 176.117 -0.212 0.000 1.413 127 I CA 0.000 61.232 61.300 -0.114 0.000 1.110 127 I CB 0.827 38.829 38.000 0.004 0.000 1.082 127 I HN 0.665 nan 8.210 nan 0.000 0.402 128 G N 0.197 108.667 108.800 -0.550 0.000 2.352 128 G HA2 0.341 4.300 3.960 -0.002 0.000 0.283 128 G HA3 0.341 4.300 3.960 -0.002 0.000 0.283 128 G C -1.494 173.245 174.900 -0.268 0.000 1.308 128 G CA -0.359 44.566 45.100 -0.292 0.000 0.892 128 G HN 0.111 nan 8.290 nan 0.000 0.504 129 S N -0.841 114.822 115.700 -0.062 0.000 2.549 129 S HA 0.815 5.284 4.470 -0.002 0.000 0.280 129 S C 0.484 175.118 174.600 0.056 0.000 1.109 129 S CA 0.081 58.292 58.200 0.020 0.000 0.905 129 S CB 1.619 64.843 63.200 0.040 0.000 1.081 129 S HN 1.727 nan 8.310 nan 0.000 0.477 130 S N 1.186 116.957 115.700 0.119 0.000 2.625 130 S HA 0.371 4.840 4.470 -0.002 0.000 0.258 130 S C 0.915 175.611 174.600 0.161 0.000 1.256 130 S CA -0.302 58.005 58.200 0.177 0.000 0.983 130 S CB -0.179 63.186 63.200 0.275 0.000 1.032 130 S HN 0.620 nan 8.310 nan 0.000 0.572 131 F N 1.188 121.176 119.950 0.063 0.000 2.128 131 F HA 0.107 4.633 4.527 -0.001 0.000 0.295 131 F C 2.355 178.161 175.800 0.009 0.000 1.100 131 F CA 1.642 59.651 58.000 0.014 0.000 1.260 131 F CB -0.406 38.594 39.000 -0.000 0.000 1.009 131 F HN 0.710 nan 8.300 nan 0.000 0.476 132 E N 0.416 120.766 120.200 0.250 0.000 2.516 132 E HA -0.107 4.242 4.350 -0.002 0.000 0.199 132 E C 0.099 176.624 176.600 -0.125 0.000 1.069 132 E CA 0.474 56.928 56.400 0.091 0.000 0.876 132 E CB -0.126 29.712 29.700 0.230 0.000 0.843 132 E HN 0.383 nan 8.360 nan 0.000 0.530 133 K N -0.731 119.628 120.400 -0.068 0.000 3.299 133 K HA -0.180 4.139 4.320 -0.002 0.000 0.284 133 K C -0.932 175.584 176.600 -0.141 0.000 1.235 133 K CA 0.212 56.431 56.287 -0.114 0.000 0.833 133 K CB -1.919 30.480 32.500 -0.168 0.000 1.330 133 K HN 0.148 nan 8.250 nan 0.000 0.510 134 Y N 1.316 121.668 120.300 0.086 0.000 2.301 134 Y HA 0.226 4.775 4.550 -0.001 0.000 0.328 134 Y C -1.633 174.309 175.900 0.070 0.000 1.242 134 Y CA -2.013 56.156 58.100 0.113 0.000 1.323 134 Y CB 0.293 38.895 38.460 0.237 0.000 1.266 134 Y HN -0.020 nan 8.280 nan 0.000 0.527 135 P HA 0.206 nan 4.420 nan 0.000 0.275 135 P C -1.190 176.034 177.300 -0.127 0.000 1.228 135 P CA -0.119 62.949 63.100 -0.053 0.000 0.786 135 P CB 1.149 32.653 31.700 -0.327 0.000 0.927 136 L N 3.280 124.325 121.223 -0.296 0.000 2.319 136 L HA 0.425 4.764 4.340 -0.002 0.000 0.281 136 L C -0.514 176.242 176.870 -0.191 0.000 1.005 136 L CA -0.736 54.014 54.840 -0.150 0.000 0.828 136 L CB 0.826 42.836 42.059 -0.082 0.000 1.227 136 L HN 0.312 nan 8.230 nan 0.000 0.415 137 Y N 2.333 122.735 120.300 0.171 0.000 2.429 137 Y HA 0.628 5.177 4.550 -0.002 0.000 0.342 137 Y C -0.051 175.891 175.900 0.069 0.000 1.004 137 Y CA -1.043 57.141 58.100 0.141 0.000 1.075 137 Y CB 2.236 40.826 38.460 0.217 0.000 1.214 137 Y HN 0.119 nan 8.280 nan 0.000 0.455 138 V N 4.875 124.914 119.914 0.208 0.000 2.540 138 V HA 0.451 4.570 4.120 -0.002 0.000 0.302 138 V C -0.527 175.644 176.094 0.129 0.000 1.035 138 V CA -0.980 61.355 62.300 0.059 0.000 0.873 138 V CB 1.847 33.572 31.823 -0.163 0.000 0.992 138 V HN 0.551 nan 8.190 nan 0.000 0.428 139 L N 4.453 125.749 121.223 0.122 0.000 2.296 139 L HA 0.559 4.898 4.340 -0.002 0.000 0.286 139 L C 0.086 177.068 176.870 0.186 0.000 1.023 139 L CA -0.495 54.424 54.840 0.132 0.000 0.812 139 L CB 1.446 43.559 42.059 0.091 0.000 1.223 139 L HN 0.562 nan 8.230 nan 0.000 0.421 140 K N 3.094 123.615 120.400 0.202 0.000 2.276 140 K HA 0.446 4.765 4.320 -0.002 0.000 0.285 140 K C -1.109 175.510 176.600 0.031 0.000 1.062 140 K CA -0.488 55.873 56.287 0.124 0.000 0.918 140 K CB 1.164 33.783 32.500 0.198 0.000 1.055 140 K HN 0.374 nan 8.250 nan 0.000 0.477 141 V N 4.753 124.680 119.914 0.023 0.000 2.347 141 V HA 0.232 4.351 4.120 -0.002 0.000 0.280 141 V C 0.322 176.429 176.094 0.022 0.000 1.021 141 V CA -0.103 62.218 62.300 0.034 0.000 0.847 141 V CB 0.761 32.656 31.823 0.121 0.000 0.990 141 V HN 1.092 nan 8.190 nan 0.000 0.444 142 S N 3.437 119.112 115.700 -0.041 0.000 5.007 142 S HA 0.553 5.022 4.470 -0.002 0.000 0.151 142 S C 1.119 175.661 174.600 -0.097 0.000 1.182 142 S CA 0.435 58.610 58.200 -0.041 0.000 1.145 142 S CB -0.106 63.067 63.200 -0.045 0.000 2.073 142 S HN 1.615 nan 8.310 nan 0.000 0.745 143 G N 2.207 110.955 108.800 -0.086 0.000 2.482 143 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.904 143 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.904 143 G C 0.171 175.030 174.900 -0.070 0.000 1.358 143 G CA 0.831 45.877 45.100 -0.090 0.000 0.890 143 G HN 0.736 nan 8.290 nan 0.000 0.516 144 K N 0.787 121.180 120.400 -0.011 0.000 2.404 144 K HA 0.043 4.362 4.320 -0.002 0.000 0.194 144 K C 1.862 178.486 176.600 0.041 0.000 1.023 144 K CA 0.936 57.223 56.287 0.000 0.000 1.094 144 K CB 0.200 32.740 32.500 0.067 0.000 0.841 144 K HN 0.657 nan 8.250 nan 0.000 0.523 145 E N 0.345 120.581 120.200 0.060 0.000 2.481 145 E HA -0.080 4.269 4.350 -0.002 0.000 0.198 145 E C 0.164 176.782 176.600 0.031 0.000 1.027 145 E CA 0.005 56.434 56.400 0.048 0.000 0.900 145 E CB -0.053 29.683 29.700 0.060 0.000 0.993 145 E HN -0.060 nan 8.360 nan 0.000 0.482 146 Q N 2.578 122.391 119.800 0.021 0.000 2.348 146 Q HA -0.163 4.176 4.340 -0.002 0.000 0.370 146 Q C -0.861 175.148 176.000 0.016 0.000 1.260 146 Q CA 0.648 56.459 55.803 0.012 0.000 1.207 146 Q CB -1.836 26.906 28.738 0.007 0.000 1.397 146 Q HN 0.239 nan 8.270 nan 0.000 0.315 147 T N 0.595 115.159 114.554 0.017 0.000 2.856 147 T HA 0.451 4.800 4.350 -0.002 0.000 0.306 147 T C 0.440 175.148 174.700 0.013 0.000 1.062 147 T CA -0.120 61.989 62.100 0.015 0.000 1.083 147 T CB 0.890 69.767 68.868 0.015 0.000 0.984 147 T HN 0.653 nan 8.240 nan 0.000 0.542 148 A N 2.684 125.513 122.820 0.015 0.000 2.476 148 A HA 0.373 4.692 4.320 -0.002 0.000 0.275 148 A C 0.435 178.025 177.584 0.011 0.000 1.133 148 A CA 0.131 52.179 52.037 0.018 0.000 0.797 148 A CB -0.397 18.615 19.000 0.019 0.000 1.081 148 A HN 0.768 nan 8.150 nan 0.000 0.510 149 K N 1.755 122.160 120.400 0.008 0.000 2.399 149 K HA 0.395 4.714 4.320 -0.002 0.000 0.260 149 K C -0.610 175.987 176.600 -0.004 0.000 1.049 149 K CA -1.164 55.117 56.287 -0.009 0.000 0.890 149 K CB 1.016 33.498 32.500 -0.031 0.000 1.430 149 K HN 0.649 nan 8.250 nan 0.000 0.459 150 N N 0.143 118.828 118.700 -0.025 0.000 2.408 150 N HA 0.493 5.232 4.740 -0.002 0.000 0.260 150 N C -0.949 174.528 175.510 -0.055 0.000 1.242 150 N CA -0.299 52.742 53.050 -0.015 0.000 0.959 150 N CB 1.271 39.745 38.487 -0.022 0.000 1.201 150 N HN 0.602 nan 8.380 nan 0.000 0.511 151 A N 0.244 123.066 122.820 0.003 0.000 2.469 151 A HA 0.757 5.076 4.320 -0.002 0.000 0.299 151 A C -0.777 176.812 177.584 0.008 0.000 1.098 151 A CA -0.599 51.416 52.037 -0.037 0.000 0.737 151 A CB 1.015 20.099 19.000 0.140 0.000 1.312 151 A HN 0.574 nan 8.150 nan 0.000 0.414 152 I N 1.549 122.054 120.570 -0.108 0.000 2.436 152 I HA 0.283 4.452 4.170 -0.002 0.000 0.289 152 I C -0.812 175.503 176.117 0.330 0.000 1.010 152 I CA -0.347 60.981 61.300 0.047 0.000 1.098 152 I CB 1.501 39.366 38.000 -0.226 0.000 1.266 152 I HN 0.786 nan 8.210 nan 0.000 0.434 153 W N 8.816 130.264 121.300 0.246 0.000 2.390 153 W HA 0.632 5.290 4.660 -0.002 0.000 0.312 153 W C -1.790 174.797 176.519 0.114 0.000 1.123 153 W CA -0.691 56.822 57.345 0.280 0.000 1.202 153 W CB 1.151 30.827 29.460 0.360 0.000 1.251 153 W HN 0.309 nan 8.180 nan 0.000 0.511 154 I N 6.087 126.407 120.570 -0.418 0.000 2.418 154 I HA 0.141 4.310 4.170 -0.002 0.000 0.287 154 I C -0.662 174.975 176.117 -0.799 0.000 1.008 154 I CA -0.624 60.398 61.300 -0.462 0.000 1.104 154 I CB 1.860 39.676 38.000 -0.306 0.000 1.264 154 I HN 0.337 nan 8.210 nan 0.000 0.438 155 D N 4.936 125.011 120.400 -0.543 0.000 2.269 155 D HA 0.693 5.332 4.640 -0.002 0.000 0.244 155 D C -0.850 175.375 176.300 -0.126 0.000 0.992 155 D CA -0.372 53.447 54.000 -0.302 0.000 0.894 155 D CB 1.873 42.744 40.800 0.119 0.000 1.248 155 D HN 0.382 nan 8.370 nan 0.000 0.468 156 c N -0.049 118.497 118.600 -0.090 0.000 3.044 156 c HA 0.866 5.435 4.570 -0.002 0.000 0.315 156 c C 1.126 175.170 174.090 -0.077 0.000 1.320 156 c CA -0.074 56.214 56.329 -0.069 0.000 1.582 156 c CB 0.996 43.498 42.510 -0.013 0.000 2.039 156 c HN 1.092 nan 8.230 nan 0.000 0.466 157 G N 0.972 109.722 108.800 -0.084 0.000 2.283 157 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.280 157 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.280 157 G C 0.504 175.399 174.900 -0.008 0.000 1.029 157 G CA 0.640 45.711 45.100 -0.048 0.000 0.840 157 G HN 0.813 nan 8.290 nan 0.000 0.505 158 I N -0.864 119.657 120.570 -0.081 0.000 2.423 158 I HA -0.071 4.098 4.170 -0.002 0.000 0.254 158 I C 1.308 177.389 176.117 -0.060 0.000 1.151 158 I CA 1.173 62.428 61.300 -0.075 0.000 1.421 158 I CB -0.059 37.856 38.000 -0.142 0.000 1.079 158 I HN 0.434 nan 8.210 nan 0.000 0.431 159 H N -1.308 117.849 119.070 0.145 0.000 2.539 159 H HA 0.381 4.936 4.556 -0.001 0.000 0.332 159 H C 0.931 176.369 175.328 0.183 0.000 1.031 159 H CA -0.196 55.947 56.048 0.159 0.000 1.206 159 H CB 1.693 31.550 29.762 0.158 0.000 1.446 159 H HN 0.026 nan 8.280 nan 0.000 0.496 160 A N 3.965 127.007 122.820 0.369 0.000 1.884 160 A HA -0.253 4.066 4.320 -0.002 0.000 0.219 160 A C 2.255 180.116 177.584 0.461 0.000 1.197 160 A CA 1.977 54.289 52.037 0.459 0.000 0.637 160 A CB -0.349 18.973 19.000 0.536 0.000 0.827 160 A HN 0.867 nan 8.150 nan 0.000 0.450 161 R N 0.078 120.651 120.500 0.122 0.000 2.193 161 R HA 0.024 4.363 4.340 -0.002 0.000 0.213 161 R C -0.138 176.032 176.300 -0.218 0.000 1.055 161 R CA 0.965 56.952 56.100 -0.188 0.000 0.995 161 R CB -0.441 29.471 30.300 -0.646 0.000 0.893 161 R HN 0.502 nan 8.270 nan 0.000 0.459 162 E N 1.302 121.492 120.200 -0.016 0.000 1.858 162 E HA -0.051 4.299 4.350 -0.002 0.000 0.278 162 E C -0.305 176.535 176.600 0.400 0.000 1.172 162 E CA -0.331 56.167 56.400 0.163 0.000 1.127 162 E CB -0.028 29.808 29.700 0.226 0.000 1.084 162 E HN 0.352 nan 8.360 nan 0.000 0.455 163 W N 0.991 122.354 121.300 0.104 0.000 2.467 163 W HA -0.032 4.627 4.660 -0.001 0.000 0.275 163 W C 1.651 178.348 176.519 0.296 0.000 1.239 163 W CA -0.305 57.153 57.345 0.189 0.000 1.266 163 W CB -0.295 29.096 29.460 -0.114 0.000 1.112 163 W HN 0.455 nan 8.180 nan 0.000 0.576 164 I N 0.109 120.995 120.570 0.528 0.000 2.850 164 I HA -0.206 3.963 4.170 -0.002 0.000 0.266 164 I C 2.428 178.753 176.117 0.347 0.000 1.257 164 I CA 1.340 62.938 61.300 0.496 0.000 1.465 164 I CB -0.885 37.338 38.000 0.372 0.000 1.091 164 I HN -0.132 nan 8.210 nan 0.000 0.467 165 S N 1.052 116.926 115.700 0.290 0.000 2.325 165 S HA 0.043 4.512 4.470 -0.002 0.000 0.214 165 S C -0.197 174.507 174.600 0.172 0.000 1.031 165 S CA 1.145 59.463 58.200 0.196 0.000 0.972 165 S CB -1.172 62.086 63.200 0.097 0.000 0.908 165 S HN 0.253 nan 8.310 nan 0.000 0.453 166 P HA -0.009 nan 4.420 nan 0.000 0.218 166 P C 1.395 178.724 177.300 0.049 0.000 1.146 166 P CA 1.515 64.599 63.100 -0.027 0.000 0.813 166 P CB -0.266 31.269 31.700 -0.275 0.000 0.778 167 A N -0.859 122.058 122.820 0.161 0.000 1.883 167 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 167 A C 2.115 179.829 177.584 0.217 0.000 1.186 167 A CA 1.685 53.824 52.037 0.169 0.000 0.624 167 A CB -1.853 17.270 19.000 0.206 0.000 0.822 167 A HN 0.187 nan 8.150 nan 0.000 0.444 168 F N 0.350 120.376 119.950 0.127 0.000 2.102 168 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 168 F C 2.497 178.429 175.800 0.220 0.000 1.105 168 F CA 1.597 59.692 58.000 0.157 0.000 1.239 168 F CB -0.748 38.303 39.000 0.085 0.000 0.991 168 F HN 0.301 nan 8.300 nan 0.000 0.474 169 c N 0.751 119.384 118.600 0.054 0.000 2.413 169 c HA -0.182 4.388 4.570 -0.002 0.000 0.276 169 c C 2.898 176.991 174.090 0.006 0.000 1.248 169 c CA 1.072 57.380 56.329 -0.034 0.000 1.742 169 c CB -1.365 41.154 42.510 0.015 0.000 2.017 169 c HN 0.506 nan 8.230 nan 0.000 0.481 170 L N -1.280 119.936 121.223 -0.011 0.000 2.046 170 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 170 L C 2.459 179.322 176.870 -0.012 0.000 1.077 170 L CA 1.982 56.779 54.840 -0.071 0.000 0.747 170 L CB -0.882 41.037 42.059 -0.232 0.000 0.896 170 L HN 0.584 nan 8.230 nan 0.000 0.432 171 W N 0.561 121.760 121.300 -0.168 0.000 2.355 171 W HA -0.305 4.354 4.660 -0.002 0.000 0.309 171 W C 2.611 178.902 176.519 -0.380 0.000 1.206 171 W CA 1.693 58.865 57.345 -0.287 0.000 1.284 171 W CB -0.477 28.894 29.460 -0.149 0.000 1.145 171 W HN 0.037 nan 8.180 nan 0.000 0.502 172 F N 0.829 120.658 119.950 -0.201 0.000 2.027 172 F HA -0.333 4.193 4.527 -0.002 0.000 0.297 172 F C 2.153 177.794 175.800 -0.265 0.000 1.129 172 F CA 2.777 60.626 58.000 -0.252 0.000 1.195 172 F CB -0.860 37.833 39.000 -0.512 0.000 0.960 172 F HN -0.178 nan 8.300 nan 0.000 0.485 173 I N 0.473 120.965 120.570 -0.130 0.000 2.264 173 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 173 I C 2.732 178.649 176.117 -0.333 0.000 1.111 173 I CA 1.615 62.806 61.300 -0.180 0.000 1.382 173 I CB -1.177 36.928 38.000 0.175 0.000 1.060 173 I HN 0.370 nan 8.210 nan 0.000 0.418 174 G N -0.845 107.671 108.800 -0.472 0.000 2.433 174 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.216 174 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.216 174 G C 1.525 175.996 174.900 -0.715 0.000 1.186 174 G CA 1.157 45.810 45.100 -0.746 0.000 0.779 174 G HN 0.393 nan 8.290 nan 0.000 0.543 175 H N 0.339 118.803 119.070 -1.010 0.000 2.289 175 H HA -0.058 4.497 4.556 -0.002 0.000 0.296 175 H C 2.583 177.559 175.328 -0.587 0.000 1.091 175 H CA 1.794 57.301 56.048 -0.902 0.000 1.274 175 H CB -0.056 28.821 29.762 -1.474 0.000 1.364 175 H HN 0.199 nan 8.280 nan 0.000 0.490 176 I N 0.047 120.237 120.570 -0.635 0.000 2.163 176 I HA -0.279 3.891 4.170 -0.002 0.000 0.243 176 I C 2.278 178.202 176.117 -0.321 0.000 1.085 176 I CA 1.698 62.678 61.300 -0.533 0.000 1.347 176 I CB -1.353 36.298 38.000 -0.582 0.000 1.044 176 I HN 0.373 nan 8.210 nan 0.000 0.408 177 T N 0.153 114.455 114.554 -0.420 0.000 2.685 177 T HA -0.298 4.051 4.350 -0.002 0.000 0.268 177 T C 1.877 176.399 174.700 -0.296 0.000 1.034 177 T CA 1.745 63.559 62.100 -0.476 0.000 1.149 177 T CB -0.242 68.252 68.868 -0.622 0.000 0.860 177 T HN 0.362 nan 8.240 nan 0.000 0.449 178 Q N -1.354 118.243 119.800 -0.339 0.000 2.389 178 Q HA 0.118 4.457 4.340 -0.002 0.000 0.204 178 Q C 0.829 176.513 176.000 -0.527 0.000 0.944 178 Q CA 0.786 56.334 55.803 -0.426 0.000 0.908 178 Q CB 0.169 28.537 28.738 -0.616 0.000 1.002 178 Q HN 0.502 nan 8.270 nan 0.000 0.493 179 F N -2.065 117.762 119.950 -0.206 0.000 2.798 179 F HA 0.175 4.701 4.527 -0.002 0.000 0.328 179 F C -0.334 175.512 175.800 0.076 0.000 1.098 179 F CA -0.750 57.197 58.000 -0.089 0.000 1.172 179 F CB 0.520 39.442 39.000 -0.130 0.000 1.072 179 F HN -0.053 nan 8.300 nan 0.000 0.555 180 Y N 1.214 121.576 120.300 0.105 0.000 2.569 180 Y HA 0.377 4.926 4.550 -0.001 0.000 0.332 180 Y C 1.253 177.192 175.900 0.066 0.000 1.120 180 Y CA 0.872 59.031 58.100 0.099 0.000 1.416 180 Y CB 0.319 38.781 38.460 0.003 0.000 1.210 180 Y HN 0.343 nan 8.280 nan 0.000 0.528 181 G N 4.507 113.118 108.800 -0.314 0.000 2.195 181 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.246 181 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.246 181 G C 0.641 175.508 174.900 -0.055 0.000 0.984 181 G CA 0.496 45.500 45.100 -0.160 0.000 0.633 181 G HN 0.676 nan 8.290 nan 0.000 0.525 182 I N -0.158 120.417 120.570 0.008 0.000 3.565 182 I HA 0.395 4.564 4.170 -0.002 0.000 0.287 182 I C 0.890 177.019 176.117 0.020 0.000 1.193 182 I CA 0.232 61.566 61.300 0.058 0.000 1.402 182 I CB 0.395 38.500 38.000 0.175 0.000 1.284 182 I HN 0.031 nan 8.210 nan 0.000 0.454 183 I N 1.685 122.242 120.570 -0.021 0.000 2.328 183 I HA 0.216 4.385 4.170 -0.002 0.000 0.287 183 I C 1.415 177.380 176.117 -0.254 0.000 1.012 183 I CA -0.287 60.869 61.300 -0.241 0.000 1.195 183 I CB 1.620 39.250 38.000 -0.617 0.000 1.350 183 I HN 0.096 nan 8.210 nan 0.000 0.464 184 G N 4.286 112.982 108.800 -0.173 0.000 2.553 184 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.218 184 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.218 184 G C 1.301 176.173 174.900 -0.047 0.000 1.195 184 G CA 1.288 46.324 45.100 -0.105 0.000 0.779 184 G HN 0.752 nan 8.290 nan 0.000 0.577 185 Q N -0.904 118.859 119.800 -0.061 0.000 2.165 185 Q HA -0.316 4.023 4.340 -0.002 0.000 0.215 185 Q C 2.339 178.514 176.000 0.292 0.000 1.010 185 Q CA 2.432 58.294 55.803 0.098 0.000 0.896 185 Q CB -0.436 28.308 28.738 0.009 0.000 0.956 185 Q HN 0.574 nan 8.270 nan 0.000 0.413 186 Y N 0.599 121.009 120.300 0.182 0.000 2.200 186 Y HA -0.113 4.436 4.550 -0.001 0.000 0.290 186 Y C 2.678 178.673 175.900 0.159 0.000 1.137 186 Y CA 1.452 59.676 58.100 0.206 0.000 1.163 186 Y CB -1.130 37.440 38.460 0.182 0.000 0.988 186 Y HN 0.161 nan 8.280 nan 0.000 0.518 187 T N 0.799 115.420 114.554 0.110 0.000 2.685 187 T HA -0.221 4.128 4.350 -0.002 0.000 0.268 187 T C 1.681 176.471 174.700 0.149 0.000 1.034 187 T CA 1.856 63.931 62.100 -0.042 0.000 1.149 187 T CB -0.296 68.446 68.868 -0.211 0.000 0.860 187 T HN 0.395 nan 8.240 nan 0.000 0.449 188 N N 0.699 119.515 118.700 0.194 0.000 2.250 188 N HA 0.057 4.796 4.740 -0.002 0.000 0.181 188 N C 1.784 177.375 175.510 0.134 0.000 1.017 188 N CA 0.383 53.565 53.050 0.220 0.000 0.866 188 N CB -0.501 38.207 38.487 0.369 0.000 0.985 188 N HN 0.214 nan 8.380 nan 0.000 0.429 189 L N 1.844 123.182 121.223 0.191 0.000 1.943 189 L HA -0.086 4.253 4.340 -0.002 0.000 0.215 189 L C 2.143 179.015 176.870 0.004 0.000 1.074 189 L CA 1.506 56.307 54.840 -0.065 0.000 0.759 189 L CB -0.894 41.296 42.059 0.219 0.000 0.888 189 L HN 0.080 nan 8.230 nan 0.000 0.433 190 L N -0.884 120.458 121.223 0.197 0.000 2.187 190 L HA -0.251 4.088 4.340 -0.002 0.000 0.213 190 L C 2.754 179.695 176.870 0.119 0.000 1.100 190 L CA 1.283 56.242 54.840 0.199 0.000 0.765 190 L CB -0.461 41.778 42.059 0.300 0.000 0.904 190 L HN 0.371 nan 8.230 nan 0.000 0.437 191 R N 0.218 120.793 120.500 0.124 0.000 2.091 191 R HA -0.158 4.181 4.340 -0.002 0.000 0.238 191 R C 2.017 178.325 176.300 0.013 0.000 1.136 191 R CA 1.445 57.595 56.100 0.083 0.000 0.959 191 R CB -0.030 30.321 30.300 0.085 0.000 0.856 191 R HN 0.320 nan 8.270 nan 0.000 0.437 192 L N -0.813 120.379 121.223 -0.052 0.000 2.616 192 L HA 0.247 4.586 4.340 -0.002 0.000 0.229 192 L C -0.284 176.498 176.870 -0.147 0.000 1.110 192 L CA -0.249 54.527 54.840 -0.106 0.000 0.884 192 L CB 1.259 43.213 42.059 -0.175 0.000 1.115 192 L HN -0.057 nan 8.230 nan 0.000 0.481 193 V N -0.621 119.196 119.914 -0.161 0.000 2.969 193 V HA 0.323 4.442 4.120 -0.002 0.000 0.304 193 V C -1.422 174.540 176.094 -0.220 0.000 1.192 193 V CA -0.873 61.279 62.300 -0.247 0.000 0.962 193 V CB 2.838 34.417 31.823 -0.406 0.000 1.045 193 V HN -0.034 nan 8.190 nan 0.000 0.428 194 D N 2.825 123.073 120.400 -0.253 0.000 2.437 194 D HA 0.628 5.267 4.640 -0.002 0.000 0.259 194 D C -1.124 174.968 176.300 -0.347 0.000 1.118 194 D CA 0.095 53.976 54.000 -0.199 0.000 1.017 194 D CB 1.515 42.161 40.800 -0.258 0.000 1.120 194 D HN 0.279 nan 8.370 nan 0.000 0.541 195 F N -0.391 119.462 119.950 -0.161 0.000 2.581 195 F HA 0.303 4.829 4.527 -0.002 0.000 0.311 195 F C -0.829 174.868 175.800 -0.170 0.000 1.113 195 F CA -0.923 57.036 58.000 -0.068 0.000 0.935 195 F CB 1.440 40.496 39.000 0.093 0.000 1.232 195 F HN 0.079 nan 8.300 nan 0.000 0.445 196 Y N 2.304 122.802 120.300 0.331 0.000 2.331 196 Y HA 0.644 5.193 4.550 -0.002 0.000 0.338 196 Y C -0.411 175.427 175.900 -0.103 0.000 0.976 196 Y CA -1.106 57.126 58.100 0.221 0.000 1.137 196 Y CB 1.595 40.358 38.460 0.506 0.000 1.172 196 Y HN 0.209 nan 8.280 nan 0.000 0.478 197 V N 5.617 125.508 119.914 -0.038 0.000 2.407 197 V HA 0.323 4.442 4.120 -0.002 0.000 0.291 197 V C -0.418 175.520 176.094 -0.261 0.000 1.018 197 V CA -0.920 61.246 62.300 -0.222 0.000 0.842 197 V CB 1.601 33.406 31.823 -0.029 0.000 0.996 197 V HN 0.812 nan 8.190 nan 0.000 0.426 198 M N 8.074 127.393 119.600 -0.468 0.000 2.080 198 M HA 0.402 4.881 4.480 -0.002 0.000 0.350 198 M C -1.902 174.331 176.300 -0.111 0.000 1.143 198 M CA -1.779 53.377 55.300 -0.240 0.000 1.064 198 M CB 2.056 34.509 32.600 -0.245 0.000 1.429 198 M HN 0.308 nan 8.290 nan 0.000 0.418 199 P HA -0.061 nan 4.420 nan 0.000 0.217 199 P C -0.544 176.704 177.300 -0.087 0.000 1.150 199 P CA 0.846 63.934 63.100 -0.021 0.000 0.832 199 P CB 0.182 31.916 31.700 0.057 0.000 0.787 200 V N -0.581 119.290 119.914 -0.071 0.000 2.501 200 V HA 0.067 4.186 4.120 -0.002 0.000 0.277 200 V C 1.165 177.253 176.094 -0.010 0.000 1.004 200 V CA -0.285 61.947 62.300 -0.114 0.000 0.862 200 V CB 1.664 33.339 31.823 -0.247 0.000 1.035 200 V HN -0.254 nan 8.190 nan 0.000 0.448 201 V N 2.418 122.355 119.914 0.037 0.000 2.307 201 V HA -0.101 4.018 4.120 -0.002 0.000 0.245 201 V C 1.583 177.743 176.094 0.110 0.000 1.045 201 V CA 1.942 64.307 62.300 0.107 0.000 1.024 201 V CB -0.252 31.672 31.823 0.168 0.000 0.651 201 V HN 0.875 nan 8.190 nan 0.000 0.449 202 N N 0.539 119.306 118.700 0.113 0.000 3.250 202 N HA 0.091 4.830 4.740 -0.002 0.000 0.307 202 N C 0.874 176.499 175.510 0.192 0.000 1.355 202 N CA 0.062 53.215 53.050 0.171 0.000 1.192 202 N CB 0.314 38.925 38.487 0.208 0.000 1.478 202 N HN 0.109 nan 8.380 nan 0.000 0.543 203 V N 0.654 120.649 119.914 0.136 0.000 2.233 203 V HA -0.334 3.785 4.120 -0.002 0.000 0.252 203 V C 1.492 177.677 176.094 0.152 0.000 1.063 203 V CA 2.170 64.528 62.300 0.096 0.000 1.032 203 V CB -0.288 31.591 31.823 0.094 0.000 0.645 203 V HN 0.503 nan 8.190 nan 0.000 0.446 204 D N 0.073 120.613 120.400 0.233 0.000 2.117 204 D HA -0.110 4.529 4.640 -0.002 0.000 0.197 204 D C 2.107 178.559 176.300 0.254 0.000 0.987 204 D CA 1.613 55.772 54.000 0.266 0.000 0.829 204 D CB -0.706 40.266 40.800 0.287 0.000 0.961 204 D HN 0.514 nan 8.370 nan 0.000 0.460 205 G N -0.194 108.790 108.800 0.306 0.000 2.414 205 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.215 205 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.215 205 G C 1.584 176.747 174.900 0.439 0.000 1.188 205 G CA 0.542 45.895 45.100 0.422 0.000 0.783 205 G HN 0.214 nan 8.290 nan 0.000 0.537 206 Y N 1.632 122.079 120.300 0.246 0.000 2.069 206 Y HA -0.239 4.310 4.550 -0.002 0.000 0.278 206 Y C 2.484 178.521 175.900 0.228 0.000 1.175 206 Y CA 2.258 60.484 58.100 0.210 0.000 1.134 206 Y CB -0.483 38.003 38.460 0.044 0.000 0.965 206 Y HN 0.309 nan 8.280 nan 0.000 0.498 207 D N -1.685 118.785 120.400 0.116 0.000 2.144 207 D HA -0.240 4.399 4.640 -0.002 0.000 0.199 207 D C 2.025 178.406 176.300 0.136 0.000 0.984 207 D CA 1.316 55.326 54.000 0.017 0.000 0.834 207 D CB -0.509 40.273 40.800 -0.031 0.000 0.955 207 D HN 0.473 nan 8.370 nan 0.000 0.465 208 Y N 0.669 120.998 120.300 0.048 0.000 2.224 208 Y HA -0.191 4.358 4.550 -0.002 0.000 0.289 208 Y C 2.481 178.416 175.900 0.058 0.000 1.146 208 Y CA 1.875 59.969 58.100 -0.010 0.000 1.182 208 Y CB -0.498 37.852 38.460 -0.184 0.000 0.983 208 Y HN 0.056 nan 8.280 nan 0.000 0.524 209 S N -1.441 114.412 115.700 0.255 0.000 2.423 209 S HA -0.210 4.260 4.470 -0.002 0.000 0.231 209 S C 1.802 176.534 174.600 0.218 0.000 1.014 209 S CA 0.939 59.296 58.200 0.260 0.000 0.965 209 S CB -0.984 62.479 63.200 0.437 0.000 0.785 209 S HN 0.591 nan 8.310 nan 0.000 0.495 210 W N 1.999 123.292 121.300 -0.012 0.000 2.408 210 W HA 0.239 4.898 4.660 -0.001 0.000 0.311 210 W C 2.739 179.231 176.519 -0.046 0.000 1.190 210 W CA 1.057 58.381 57.345 -0.035 0.000 1.321 210 W CB -0.025 29.253 29.460 -0.303 0.000 1.143 210 W HN 0.253 nan 8.180 nan 0.000 0.501 211 K N -0.707 119.778 120.400 0.141 0.000 2.166 211 K HA 0.012 4.331 4.320 -0.002 0.000 0.201 211 K C 1.735 178.265 176.600 -0.117 0.000 1.052 211 K CA 1.021 57.327 56.287 0.032 0.000 0.969 211 K CB 0.071 32.584 32.500 0.023 0.000 0.761 211 K HN 0.055 nan 8.250 nan 0.000 0.459 212 K N -1.046 119.159 120.400 -0.324 0.000 2.485 212 K HA 0.078 4.397 4.320 -0.002 0.000 0.200 212 K C -0.015 176.336 176.600 -0.416 0.000 1.344 212 K CA 0.042 56.049 56.287 -0.467 0.000 0.948 212 K CB 0.683 32.701 32.500 -0.804 0.000 1.454 212 K HN -0.104 nan 8.250 nan 0.000 0.502 213 N N 0.964 119.376 118.700 -0.479 0.000 2.581 213 N HA 0.117 4.856 4.740 -0.002 0.000 0.279 213 N C -0.103 175.421 175.510 0.023 0.000 1.124 213 N CA -0.105 52.866 53.050 -0.132 0.000 0.833 213 N CB 1.510 40.034 38.487 0.062 0.000 1.338 213 N HN -0.152 nan 8.380 nan 0.000 0.533 214 R N 3.081 123.542 120.500 -0.064 0.000 2.148 214 R HA 0.131 4.470 4.340 -0.002 0.000 0.227 214 R C 0.928 177.164 176.300 -0.106 0.000 1.103 214 R CA 1.613 57.625 56.100 -0.147 0.000 0.983 214 R CB 0.040 30.151 30.300 -0.315 0.000 0.874 214 R HN 0.549 nan 8.270 nan 0.000 0.451 215 M N -0.591 119.013 119.600 0.006 0.000 2.494 215 M HA 0.089 4.568 4.480 -0.002 0.000 0.232 215 M C -0.107 176.277 176.300 0.140 0.000 1.137 215 M CA -0.594 54.745 55.300 0.065 0.000 1.012 215 M CB -1.021 31.694 32.600 0.191 0.000 1.567 215 M HN 0.147 nan 8.290 nan 0.000 0.486 216 W N 2.090 123.422 121.300 0.054 0.000 2.181 216 W HA 0.051 4.710 4.660 -0.002 0.000 0.335 216 W C 1.086 177.646 176.519 0.068 0.000 1.310 216 W CA 0.407 57.834 57.345 0.135 0.000 1.226 216 W CB 0.841 30.485 29.460 0.307 0.000 1.155 216 W HN 0.312 nan 8.180 nan 0.000 0.565 217 R N 2.747 122.938 120.500 -0.516 0.000 2.276 217 R HA 0.093 4.432 4.340 -0.002 0.000 0.195 217 R C 0.441 176.672 176.300 -0.115 0.000 0.908 217 R CA 0.202 56.146 56.100 -0.261 0.000 1.083 217 R CB 0.252 30.357 30.300 -0.325 0.000 1.182 217 R HN 0.314 nan 8.270 nan 0.000 0.608 218 K N 1.176 121.340 120.400 -0.393 0.000 2.155 218 K HA 0.109 4.428 4.320 -0.002 0.000 0.237 218 K C 0.182 176.985 176.600 0.337 0.000 1.040 218 K CA -0.800 55.499 56.287 0.020 0.000 0.912 218 K CB 0.138 32.610 32.500 -0.046 0.000 1.137 218 K HN -0.041 nan 8.250 nan 0.000 0.498 219 N N 1.002 119.881 118.700 0.299 0.000 2.116 219 N HA -0.137 4.602 4.740 -0.002 0.000 0.209 219 N C 0.188 175.890 175.510 0.320 0.000 1.362 219 N CA 0.721 53.938 53.050 0.278 0.000 0.867 219 N CB 0.394 38.977 38.487 0.160 0.000 1.040 219 N HN 0.360 nan 8.380 nan 0.000 0.432 220 R N -0.581 119.995 120.500 0.128 0.000 2.629 220 R HA 0.115 4.454 4.340 -0.002 0.000 0.386 220 R C -0.169 175.980 176.300 -0.253 0.000 1.071 220 R CA -0.238 55.852 56.100 -0.017 0.000 1.104 220 R CB -0.653 29.617 30.300 -0.051 0.000 1.370 220 R HN 0.580 nan 8.270 nan 0.000 0.574 221 S N 0.978 116.332 115.700 -0.577 0.000 2.576 221 S HA 0.470 4.939 4.470 -0.002 0.000 0.276 221 S C 0.062 174.137 174.600 -0.875 0.000 1.339 221 S CA -0.482 56.737 58.200 -1.635 0.000 1.039 221 S CB 0.414 62.805 63.200 -1.347 0.000 0.902 221 S HN 0.238 nan 8.310 nan 0.000 0.516 222 F N -0.594 118.659 119.950 -1.161 0.000 2.613 222 F HA 0.868 5.394 4.527 -0.001 0.000 0.310 222 F C -1.663 173.839 175.800 -0.496 0.000 1.085 222 F CA -1.602 56.040 58.000 -0.597 0.000 0.945 222 F CB 0.726 39.573 39.000 -0.255 0.000 1.298 222 F HN 0.534 nan 8.300 nan 0.000 0.455 223 Y N 0.754 121.134 120.300 0.134 0.000 2.644 223 Y HA 0.669 5.218 4.550 -0.002 0.000 0.338 223 Y C 1.006 176.973 175.900 0.113 0.000 1.119 223 Y CA -0.902 57.243 58.100 0.074 0.000 1.060 223 Y CB 1.138 39.649 38.460 0.086 0.000 1.294 223 Y HN 1.114 nan 8.280 nan 0.000 0.472 224 A N 1.240 124.233 122.820 0.288 0.000 4.963 224 A HA -0.405 3.914 4.320 -0.002 0.000 0.470 224 A C 1.078 178.739 177.584 0.128 0.000 1.461 224 A CA 2.671 54.811 52.037 0.173 0.000 1.313 224 A CB -1.435 17.651 19.000 0.143 0.000 1.484 224 A HN 0.878 nan 8.150 nan 0.000 0.547 225 N N 1.108 119.865 118.700 0.096 0.000 2.235 225 N HA 0.142 4.881 4.740 -0.002 0.000 0.209 225 N C -0.517 174.987 175.510 -0.010 0.000 1.122 225 N CA 0.008 53.073 53.050 0.025 0.000 0.845 225 N CB -0.244 38.263 38.487 0.033 0.000 1.004 225 N HN 0.494 nan 8.380 nan 0.000 0.499 226 N N 0.650 119.397 118.700 0.078 0.000 2.454 226 N HA -0.041 4.698 4.740 -0.002 0.000 0.260 226 N C 0.732 176.257 175.510 0.025 0.000 1.218 226 N CA 0.338 53.449 53.050 0.102 0.000 0.904 226 N CB 0.457 39.015 38.487 0.118 0.000 1.065 226 N HN 0.263 nan 8.380 nan 0.000 0.462 227 H N -0.453 118.619 119.070 0.004 0.000 2.547 227 H HA 0.242 4.797 4.556 -0.001 0.000 0.266 227 H C 0.040 175.360 175.328 -0.014 0.000 0.988 227 H CA 0.120 56.167 56.048 -0.003 0.000 1.147 227 H CB 0.398 30.155 29.762 -0.008 0.000 1.365 227 H HN 0.329 nan 8.280 nan 0.000 0.589 228 c N 0.010 118.658 118.600 0.081 0.000 3.080 228 c HA 0.545 5.114 4.570 -0.002 0.000 0.307 228 c C -0.201 173.915 174.090 0.043 0.000 1.311 228 c CA -1.017 55.341 56.329 0.049 0.000 1.533 228 c CB 1.666 44.182 42.510 0.011 0.000 1.970 228 c HN 0.237 nan 8.230 nan 0.000 0.467 229 I N 2.116 122.746 120.570 0.101 0.000 2.433 229 I HA 0.667 4.836 4.170 -0.002 0.000 0.292 229 I C 0.447 176.718 176.117 0.257 0.000 1.001 229 I CA 0.567 61.939 61.300 0.121 0.000 1.119 229 I CB 1.507 39.505 38.000 -0.004 0.000 1.289 229 I HN 1.016 nan 8.210 nan 0.000 0.438 230 G N 3.531 112.435 108.800 0.173 0.000 2.663 230 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.686 230 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.686 230 G C -0.809 174.250 174.900 0.265 0.000 1.246 230 G CA -0.991 44.243 45.100 0.224 0.000 0.795 230 G HN 0.572 nan 8.290 nan 0.000 0.627 231 T N 1.066 115.768 114.554 0.246 0.000 2.861 231 T HA 0.484 4.833 4.350 -0.002 0.000 0.287 231 T C -0.540 174.277 174.700 0.194 0.000 1.003 231 T CA -0.444 61.824 62.100 0.280 0.000 0.977 231 T CB 1.855 70.846 68.868 0.205 0.000 0.996 231 T HN 0.727 nan 8.240 nan 0.000 0.448 232 D N 3.035 123.544 120.400 0.182 0.000 2.349 232 D HA 0.063 4.702 4.640 -0.002 0.000 0.266 232 D C 1.282 177.713 176.300 0.220 0.000 1.293 232 D CA -0.067 54.059 54.000 0.209 0.000 0.926 232 D CB 0.510 41.421 40.800 0.186 0.000 1.090 232 D HN 0.455 nan 8.370 nan 0.000 0.502 233 L N 3.455 124.815 121.223 0.229 0.000 2.131 233 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 233 L C 1.728 178.779 176.870 0.301 0.000 1.092 233 L CA 0.628 55.573 54.840 0.176 0.000 0.759 233 L CB -0.347 41.798 42.059 0.143 0.000 0.903 233 L HN 0.314 nan 8.230 nan 0.000 0.435 234 N N 0.089 118.999 118.700 0.350 0.000 2.434 234 N HA -0.053 4.686 4.740 -0.002 0.000 0.196 234 N C 1.182 176.914 175.510 0.371 0.000 1.183 234 N CA 0.321 53.621 53.050 0.417 0.000 0.849 234 N CB 0.224 38.905 38.487 0.323 0.000 0.992 234 N HN 0.104 nan 8.380 nan 0.000 0.460 235 R N -0.816 119.870 120.500 0.310 0.000 2.472 235 R HA 0.211 4.550 4.340 -0.002 0.000 0.279 235 R C 0.599 177.074 176.300 0.292 0.000 0.953 235 R CA -0.044 56.195 56.100 0.230 0.000 1.088 235 R CB -0.207 30.157 30.300 0.106 0.000 1.197 235 R HN 0.288 nan 8.270 nan 0.000 0.536 236 N N 0.133 119.017 118.700 0.307 0.000 2.205 236 N HA 0.070 4.809 4.740 -0.002 0.000 0.201 236 N C -0.302 175.224 175.510 0.027 0.000 1.128 236 N CA -0.103 53.086 53.050 0.232 0.000 0.867 236 N CB 0.446 38.947 38.487 0.024 0.000 0.996 236 N HN -0.103 nan 8.380 nan 0.000 0.503 237 F N 1.494 121.457 119.950 0.021 0.000 2.480 237 F HA 0.255 4.781 4.527 -0.001 0.000 0.319 237 F C 1.257 176.963 175.800 -0.156 0.000 1.230 237 F CA -0.516 57.359 58.000 -0.210 0.000 1.285 237 F CB 0.522 39.405 39.000 -0.196 0.000 1.208 237 F HN -0.082 nan 8.300 nan 0.000 0.579 238 A N 1.974 124.680 122.820 -0.189 0.000 3.016 238 A HA 0.477 4.796 4.320 -0.002 0.000 0.303 238 A C -0.100 177.618 177.584 0.224 0.000 1.507 238 A CA -0.244 51.754 52.037 -0.064 0.000 1.196 238 A CB -0.747 18.176 19.000 -0.129 0.000 1.169 238 A HN 0.560 nan 8.150 nan 0.000 0.544 239 S N 0.039 115.890 115.700 0.251 0.000 2.693 239 S HA 0.270 4.739 4.470 -0.002 0.000 0.276 239 S C 1.198 175.752 174.600 -0.076 0.000 1.192 239 S CA -0.598 57.717 58.200 0.192 0.000 0.994 239 S CB 1.310 64.656 63.200 0.244 0.000 1.012 239 S HN 0.692 nan 8.310 nan 0.000 0.550 240 K N -0.128 119.974 120.400 -0.498 0.000 2.574 240 K HA -0.005 4.314 4.320 -0.002 0.000 0.193 240 K C -0.329 175.697 176.600 -0.957 0.000 1.035 240 K CA 0.936 56.716 56.287 -0.844 0.000 0.982 240 K CB -0.129 31.653 32.500 -1.197 0.000 0.795 240 K HN 0.515 nan 8.250 nan 0.000 0.491 241 H N -2.280 116.588 119.070 -0.337 0.000 3.237 241 H HA 0.067 4.622 4.556 -0.001 0.000 0.224 241 H C -1.437 173.913 175.328 0.036 0.000 1.370 241 H CA -0.907 55.077 56.048 -0.107 0.000 1.112 241 H CB -0.223 29.486 29.762 -0.089 0.000 2.482 241 H HN 0.214 nan 8.280 nan 0.000 0.561 242 W N 0.594 121.882 121.300 -0.020 0.000 2.391 242 W HA -0.012 4.648 4.660 -0.001 0.000 0.339 242 W C 0.942 177.478 176.519 0.028 0.000 1.252 242 W CA 0.853 58.207 57.345 0.016 0.000 1.304 242 W CB 0.386 29.843 29.460 -0.005 0.000 1.179 242 W HN 0.594 nan 8.180 nan 0.000 0.567 243 c N 3.835 121.896 118.600 -0.899 0.000 4.233 243 c HA -0.282 4.287 4.570 -0.002 0.000 0.292 243 c C 1.054 174.925 174.090 -0.365 0.000 1.469 243 c CA 1.180 56.964 56.329 -0.909 0.000 2.013 243 c CB -2.534 38.955 42.510 -1.702 0.000 1.282 243 c HN 0.842 nan 8.230 nan 0.000 0.796 244 E N -0.168 119.933 120.200 -0.164 0.000 3.552 244 E HA 0.312 4.661 4.350 -0.002 0.000 0.264 244 E C 0.159 176.719 176.600 -0.066 0.000 1.170 244 E CA -0.625 55.729 56.400 -0.076 0.000 1.313 244 E CB 0.172 29.869 29.700 -0.005 0.000 1.522 244 E HN 0.561 nan 8.360 nan 0.000 0.653 245 E N -0.229 119.944 120.200 -0.046 0.000 2.729 245 E HA -0.012 4.337 4.350 -0.002 0.000 0.246 245 E C 0.252 176.846 176.600 -0.009 0.000 0.984 245 E CA 1.082 57.462 56.400 -0.034 0.000 0.951 245 E CB -0.412 29.267 29.700 -0.036 0.000 0.914 245 E HN 0.670 nan 8.360 nan 0.000 0.509 246 G N 2.288 111.087 108.800 -0.001 0.000 2.367 246 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.181 246 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.181 246 G C -0.117 174.805 174.900 0.037 0.000 1.000 246 G CA -0.214 44.917 45.100 0.052 0.000 0.693 246 G HN 1.024 nan 8.290 nan 0.000 0.480 247 A N -0.419 122.382 122.820 -0.030 0.000 2.549 247 A HA 0.873 5.192 4.320 -0.002 0.000 0.297 247 A C -0.330 177.198 177.584 -0.094 0.000 1.061 247 A CA 0.519 52.518 52.037 -0.063 0.000 0.690 247 A CB 1.605 20.526 19.000 -0.132 0.000 1.287 247 A HN 1.362 nan 8.150 nan 0.000 0.402 248 S N 0.077 115.744 115.700 -0.055 0.000 2.541 248 S HA 0.445 4.914 4.470 -0.002 0.000 0.283 248 S C 1.220 175.827 174.600 0.012 0.000 1.196 248 S CA 0.190 58.380 58.200 -0.015 0.000 1.062 248 S CB 0.749 63.967 63.200 0.029 0.000 1.009 248 S HN 1.550 nan 8.310 nan 0.000 0.502 249 S N 2.562 118.274 115.700 0.019 0.000 2.631 249 S HA 0.146 4.615 4.470 -0.002 0.000 0.217 249 S C 0.521 175.274 174.600 0.255 0.000 0.958 249 S CA -0.293 57.959 58.200 0.087 0.000 0.920 249 S CB -0.076 63.136 63.200 0.019 0.000 0.776 249 S HN 0.490 nan 8.310 nan 0.000 0.517 250 S N 1.579 117.406 115.700 0.211 0.000 2.456 250 S HA 0.429 4.898 4.470 -0.002 0.000 0.316 250 S C 1.099 175.622 174.600 -0.128 0.000 1.089 250 S CA -0.168 58.066 58.200 0.057 0.000 1.101 250 S CB 1.394 64.595 63.200 0.003 0.000 0.995 250 S HN 0.439 nan 8.310 nan 0.000 0.468 251 S N 3.164 118.555 115.700 -0.515 0.000 2.442 251 S HA -0.093 4.376 4.470 -0.002 0.000 0.236 251 S C 1.487 175.836 174.600 -0.419 0.000 1.007 251 S CA 0.936 58.499 58.200 -1.062 0.000 0.965 251 S CB -0.847 61.888 63.200 -0.775 0.000 0.773 251 S HN 0.750 nan 8.310 nan 0.000 0.504 252 c N 1.808 120.289 118.600 -0.198 0.000 2.626 252 c HA 0.405 4.974 4.570 -0.002 0.000 0.266 252 c C 1.592 175.640 174.090 -0.070 0.000 1.317 252 c CA -0.459 55.814 56.329 -0.094 0.000 1.716 252 c CB -1.637 40.838 42.510 -0.059 0.000 1.819 252 c HN 0.654 nan 8.230 nan 0.000 0.578 253 S N 1.049 116.716 115.700 -0.055 0.000 2.580 253 S HA 0.084 4.554 4.470 -0.002 0.000 0.274 253 S C 1.138 175.725 174.600 -0.022 0.000 1.329 253 S CA -0.130 58.058 58.200 -0.020 0.000 1.036 253 S CB 0.518 63.730 63.200 0.019 0.000 0.919 253 S HN 0.440 nan 8.310 nan 0.000 0.515 254 E N 1.959 122.126 120.200 -0.056 0.000 2.478 254 E HA -0.045 4.304 4.350 -0.002 0.000 0.198 254 E C 0.888 177.465 176.600 -0.037 0.000 1.046 254 E CA 0.780 57.121 56.400 -0.099 0.000 0.870 254 E CB -0.177 29.451 29.700 -0.121 0.000 0.818 254 E HN 0.777 nan 8.360 nan 0.000 0.527 255 T N -2.229 112.336 114.554 0.019 0.000 3.374 255 T HA 0.088 4.437 4.350 -0.002 0.000 0.267 255 T C -0.160 174.594 174.700 0.091 0.000 0.996 255 T CA -0.718 61.411 62.100 0.049 0.000 0.977 255 T CB -0.733 68.147 68.868 0.021 0.000 1.149 255 T HN -0.059 nan 8.240 nan 0.000 0.517 256 Y N 2.332 122.625 120.300 -0.011 0.000 2.569 256 Y HA 0.291 4.840 4.550 -0.002 0.000 0.332 256 Y C 1.643 177.561 175.900 0.031 0.000 1.120 256 Y CA -1.708 56.393 58.100 0.002 0.000 1.416 256 Y CB 0.300 38.776 38.460 0.026 0.000 1.210 256 Y HN 0.604 nan 8.280 nan 0.000 0.528 257 c N 3.788 122.122 118.600 -0.442 0.000 2.500 257 c HA 0.593 5.163 4.570 -0.002 0.000 0.273 257 c C 1.174 175.089 174.090 -0.290 0.000 1.428 257 c CA 0.117 56.231 56.329 -0.357 0.000 1.766 257 c CB -1.565 40.559 42.510 -0.643 0.000 1.817 257 c HN 1.380 nan 8.230 nan 0.000 0.543 258 G N 0.432 108.647 108.800 -0.975 0.000 2.631 258 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.504 258 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.504 258 G C -0.013 174.734 174.900 -0.254 0.000 1.306 258 G CA -0.174 44.577 45.100 -0.581 0.000 0.897 258 G HN 0.439 nan 8.290 nan 0.000 0.520 259 L N -0.125 120.968 121.223 -0.217 0.000 2.046 259 L HA 0.196 4.535 4.340 -0.002 0.000 0.208 259 L C 1.311 178.203 176.870 0.038 0.000 1.077 259 L CA 2.254 56.998 54.840 -0.160 0.000 0.747 259 L CB -0.494 41.286 42.059 -0.465 0.000 0.896 259 L HN 0.893 nan 8.230 nan 0.000 0.432 260 Y N -6.097 114.132 120.300 -0.118 0.000 2.662 260 Y HA 0.481 5.030 4.550 -0.002 0.000 0.334 260 Y C -3.058 172.401 175.900 -0.734 0.000 1.185 260 Y CA -2.890 54.870 58.100 -0.567 0.000 1.074 260 Y CB 0.016 38.243 38.460 -0.388 0.000 1.330 260 Y HN -0.338 nan 8.280 nan 0.000 0.458 261 P HA 0.074 nan 4.420 nan 0.000 0.266 261 P C -0.608 176.500 177.300 -0.321 0.000 1.195 261 P CA 0.959 63.603 63.100 -0.759 0.000 0.768 261 P CB 0.373 31.591 31.700 -0.804 0.000 0.838 262 E N 0.198 120.189 120.200 -0.347 0.000 2.539 262 E HA -0.255 4.094 4.350 -0.002 0.000 0.253 262 E C 0.721 177.186 176.600 -0.226 0.000 1.145 262 E CA 0.792 57.009 56.400 -0.305 0.000 0.738 262 E CB -1.814 27.721 29.700 -0.276 0.000 1.308 262 E HN 0.608 nan 8.360 nan 0.000 0.409 263 S N -0.692 114.767 115.700 -0.401 0.000 2.515 263 S HA -0.072 4.397 4.470 -0.002 0.000 0.231 263 S C 0.664 175.138 174.600 -0.209 0.000 0.987 263 S CA 0.348 58.175 58.200 -0.621 0.000 0.936 263 S CB 0.332 62.802 63.200 -1.217 0.000 0.766 263 S HN 0.175 nan 8.310 nan 0.000 0.528 264 E N 2.232 122.356 120.200 -0.127 0.000 2.197 264 E HA 0.310 4.659 4.350 -0.002 0.000 0.281 264 E C -1.918 174.683 176.600 0.001 0.000 0.995 264 E CA -2.884 53.517 56.400 0.001 0.000 0.808 264 E CB 1.251 30.947 29.700 -0.006 0.000 1.093 264 E HN 0.101 nan 8.360 nan 0.000 0.394 265 P HA -0.176 nan 4.420 nan 0.000 0.216 265 P C 0.605 177.919 177.300 0.024 0.000 1.150 265 P CA 1.345 64.480 63.100 0.058 0.000 0.843 265 P CB 0.501 32.263 31.700 0.105 0.000 0.787 266 E N -0.745 119.478 120.200 0.039 0.000 2.152 266 E HA -0.070 4.279 4.350 -0.002 0.000 0.192 266 E C 2.048 178.631 176.600 -0.029 0.000 0.983 266 E CA 0.677 57.100 56.400 0.037 0.000 0.818 266 E CB -0.837 28.913 29.700 0.083 0.000 0.758 266 E HN 0.054 nan 8.360 nan 0.000 0.467 267 V N 0.726 120.554 119.914 -0.144 0.000 2.535 267 V HA -0.151 3.968 4.120 -0.002 0.000 0.246 267 V C 2.103 177.993 176.094 -0.339 0.000 1.045 267 V CA 1.205 63.271 62.300 -0.390 0.000 1.058 267 V CB -0.242 31.178 31.823 -0.672 0.000 0.689 267 V HN 0.097 nan 8.190 nan 0.000 0.461 268 K N 1.312 121.582 120.400 -0.216 0.000 2.074 268 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 268 K C 2.027 178.585 176.600 -0.070 0.000 1.048 268 K CA 1.916 58.118 56.287 -0.142 0.000 0.926 268 K CB -0.783 31.674 32.500 -0.072 0.000 0.713 268 K HN 0.422 nan 8.250 nan 0.000 0.444 269 A N -0.186 122.614 122.820 -0.032 0.000 1.835 269 A HA -0.122 4.197 4.320 -0.002 0.000 0.215 269 A C 2.369 180.000 177.584 0.078 0.000 1.199 269 A CA 1.972 54.023 52.037 0.024 0.000 0.615 269 A CB -1.031 17.980 19.000 0.018 0.000 0.838 269 A HN 0.088 nan 8.150 nan 0.000 0.444 270 V N 0.030 119.996 119.914 0.086 0.000 2.282 270 V HA -0.300 3.819 4.120 -0.002 0.000 0.249 270 V C 3.090 179.252 176.094 0.112 0.000 1.057 270 V CA 2.243 64.639 62.300 0.159 0.000 1.032 270 V CB -1.330 30.673 31.823 0.300 0.000 0.645 270 V HN 0.651 nan 8.190 nan 0.000 0.447 271 A N -0.540 122.290 122.820 0.016 0.000 1.883 271 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 271 A C 2.480 180.148 177.584 0.141 0.000 1.186 271 A CA 2.374 54.414 52.037 0.004 0.000 0.624 271 A CB -0.820 17.940 19.000 -0.399 0.000 0.822 271 A HN 0.520 nan 8.150 nan 0.000 0.444 272 S N -1.146 114.598 115.700 0.073 0.000 2.370 272 S HA -0.158 4.311 4.470 -0.002 0.000 0.226 272 S C 1.663 176.319 174.600 0.093 0.000 1.033 272 S CA 1.519 59.767 58.200 0.080 0.000 1.011 272 S CB -0.543 62.691 63.200 0.056 0.000 0.852 272 S HN 0.608 nan 8.310 nan 0.000 0.457 273 F N 2.213 122.156 119.950 -0.012 0.000 2.095 273 F HA -0.093 4.433 4.527 -0.002 0.000 0.298 273 F C 1.796 177.542 175.800 -0.090 0.000 1.104 273 F CA 1.308 59.282 58.000 -0.043 0.000 1.232 273 F CB -0.334 38.649 39.000 -0.029 0.000 0.987 273 F HN 0.093 nan 8.300 nan 0.000 0.475 274 L N -0.254 120.977 121.223 0.014 0.000 2.093 274 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 274 L C 2.637 179.452 176.870 -0.092 0.000 1.085 274 L CA 1.190 55.974 54.840 -0.093 0.000 0.755 274 L CB -0.669 41.375 42.059 -0.025 0.000 0.904 274 L HN 0.015 nan 8.230 nan 0.000 0.435 275 R N -0.116 120.397 120.500 0.022 0.000 2.081 275 R HA -0.174 4.165 4.340 -0.002 0.000 0.235 275 R C 2.376 178.624 176.300 -0.085 0.000 1.131 275 R CA 1.288 57.384 56.100 -0.007 0.000 0.960 275 R CB -0.340 30.004 30.300 0.074 0.000 0.856 275 R HN 0.252 nan 8.270 nan 0.000 0.436 276 R N 0.485 120.908 120.500 -0.128 0.000 2.285 276 R HA -0.044 4.295 4.340 -0.002 0.000 0.213 276 R C 0.344 176.493 176.300 -0.252 0.000 1.068 276 R CA 0.991 56.987 56.100 -0.172 0.000 1.004 276 R CB 0.159 30.348 30.300 -0.185 0.000 0.873 276 R HN 0.220 nan 8.270 nan 0.000 0.467 277 N N -0.049 118.464 118.700 -0.312 0.000 2.240 277 N HA 0.005 4.744 4.740 -0.002 0.000 0.240 277 N C 0.448 175.872 175.510 -0.144 0.000 1.277 277 N CA -0.010 52.864 53.050 -0.293 0.000 0.873 277 N CB 0.686 38.824 38.487 -0.583 0.000 1.222 277 N HN 0.110 nan 8.380 nan 0.000 0.507 278 I N 1.460 121.957 120.570 -0.123 0.000 2.756 278 I HA -0.099 4.070 4.170 -0.002 0.000 0.262 278 I C 1.507 177.589 176.117 -0.058 0.000 1.225 278 I CA 1.298 62.542 61.300 -0.094 0.000 1.472 278 I CB -0.025 37.906 38.000 -0.116 0.000 1.094 278 I HN 0.155 nan 8.210 nan 0.000 0.454 279 N N -0.537 118.136 118.700 -0.046 0.000 2.333 279 N HA -0.130 4.609 4.740 -0.002 0.000 0.178 279 N C 1.465 176.976 175.510 0.002 0.000 1.018 279 N CA 0.672 53.706 53.050 -0.026 0.000 0.882 279 N CB 0.050 38.521 38.487 -0.026 0.000 0.984 279 N HN 0.394 nan 8.380 nan 0.000 0.434 280 Q N 0.567 120.381 119.800 0.022 0.000 2.297 280 Q HA 0.160 4.499 4.340 -0.002 0.000 0.203 280 Q C 0.036 176.098 176.000 0.103 0.000 0.931 280 Q CA 0.281 56.123 55.803 0.065 0.000 0.885 280 Q CB 0.215 29.017 28.738 0.105 0.000 0.991 280 Q HN 0.176 nan 8.270 nan 0.000 0.498 281 I N 1.761 122.402 120.570 0.119 0.000 2.587 281 I HA -0.087 4.082 4.170 -0.002 0.000 0.284 281 I C 0.836 177.023 176.117 0.117 0.000 1.134 281 I CA 0.608 62.008 61.300 0.168 0.000 1.410 281 I CB 0.700 38.801 38.000 0.168 0.000 1.392 281 I HN -0.019 nan 8.210 nan 0.000 0.545 282 K N 4.928 125.413 120.400 0.142 0.000 2.391 282 K HA 0.525 4.844 4.320 -0.002 0.000 0.197 282 K C -0.034 176.719 176.600 0.255 0.000 1.087 282 K CA 0.165 56.546 56.287 0.157 0.000 1.012 282 K CB 0.716 33.289 32.500 0.122 0.000 0.925 282 K HN 0.602 nan 8.250 nan 0.000 0.547 283 A N 0.448 123.429 122.820 0.268 0.000 2.572 283 A HA 0.647 4.966 4.320 -0.002 0.000 0.295 283 A C -2.054 175.787 177.584 0.428 0.000 1.072 283 A CA -0.664 51.584 52.037 0.352 0.000 0.691 283 A CB 1.269 20.459 19.000 0.316 0.000 1.291 283 A HN 0.142 nan 8.150 nan 0.000 0.404 284 Y N 1.129 121.622 120.300 0.322 0.000 2.386 284 Y HA 0.754 5.303 4.550 -0.002 0.000 0.334 284 Y C -1.534 174.609 175.900 0.405 0.000 1.002 284 Y CA -0.817 57.519 58.100 0.393 0.000 1.068 284 Y CB 1.484 40.100 38.460 0.260 0.000 1.203 284 Y HN 0.578 nan 8.280 nan 0.000 0.443 285 I N 5.600 126.117 120.570 -0.088 0.000 2.497 285 I HA 0.259 4.428 4.170 -0.002 0.000 0.284 285 I C -0.748 175.240 176.117 -0.214 0.000 1.060 285 I CA -0.687 60.604 61.300 -0.014 0.000 1.071 285 I CB 1.960 40.010 38.000 0.083 0.000 1.216 285 I HN 0.572 nan 8.210 nan 0.000 0.442 286 S N 7.393 123.042 115.700 -0.086 0.000 2.429 286 S HA 0.612 5.081 4.470 -0.002 0.000 0.302 286 S C -0.245 174.467 174.600 0.187 0.000 1.115 286 S CA -0.688 57.543 58.200 0.052 0.000 1.095 286 S CB 0.553 63.933 63.200 0.300 0.000 0.987 286 S HN 0.378 nan 8.310 nan 0.000 0.474 287 M N 5.255 124.869 119.600 0.023 0.000 2.264 287 M HA 0.502 4.981 4.480 -0.002 0.000 0.352 287 M C -0.011 176.230 176.300 -0.100 0.000 1.173 287 M CA -0.136 55.168 55.300 0.007 0.000 1.075 287 M CB 0.915 33.496 32.600 -0.032 0.000 1.621 287 M HN 0.725 nan 8.290 nan 0.000 0.457 288 H N -0.131 119.012 119.070 0.121 0.000 2.933 288 H HA 0.677 5.232 4.556 -0.002 0.000 0.310 288 H C -0.843 174.606 175.328 0.202 0.000 1.351 288 H CA -0.514 55.646 56.048 0.187 0.000 1.137 288 H CB 2.174 32.061 29.762 0.208 0.000 1.853 288 H HN 0.712 nan 8.280 nan 0.000 0.539 289 S N -0.232 115.719 115.700 0.418 0.000 2.596 289 S HA 0.566 5.035 4.470 -0.002 0.000 0.270 289 S C -1.378 173.464 174.600 0.404 0.000 1.155 289 S CA -0.843 57.584 58.200 0.378 0.000 0.827 289 S CB 1.996 65.431 63.200 0.390 0.000 1.130 289 S HN 0.635 nan 8.310 nan 0.000 0.467 290 Y N -1.047 119.352 120.300 0.166 0.000 2.833 290 Y HA 0.904 5.453 4.550 -0.002 0.000 0.323 290 Y C 0.854 176.763 175.900 0.014 0.000 1.220 290 Y CA -0.533 57.587 58.100 0.033 0.000 1.174 290 Y CB 0.542 38.942 38.460 -0.100 0.000 1.404 290 Y HN 0.938 nan 8.280 nan 0.000 0.607 291 S N -2.034 113.744 115.700 0.131 0.000 1.610 291 S HA -0.205 4.264 4.470 -0.002 0.000 0.247 291 S C -0.278 174.087 174.600 -0.392 0.000 1.150 291 S CA 0.131 58.298 58.200 -0.055 0.000 1.110 291 S CB -1.447 61.771 63.200 0.030 0.000 1.358 291 S HN 0.799 nan 8.310 nan 0.000 0.560 292 Q N 0.991 120.514 119.800 -0.461 0.000 2.455 292 Q HA -0.191 4.148 4.340 -0.002 0.000 0.343 292 Q C -0.597 174.976 176.000 -0.711 0.000 1.458 292 Q CA 0.954 56.142 55.803 -1.025 0.000 0.923 292 Q CB -1.361 26.658 28.738 -1.198 0.000 1.149 292 Q HN 0.731 nan 8.270 nan 0.000 0.357 293 H N 0.355 119.363 119.070 -0.103 0.000 2.797 293 H HA 0.753 5.308 4.556 -0.002 0.000 0.372 293 H C -0.181 175.270 175.328 0.204 0.000 1.168 293 H CA -0.772 55.319 56.048 0.072 0.000 1.163 293 H CB 2.074 31.842 29.762 0.009 0.000 1.778 293 H HN 0.447 nan 8.280 nan 0.000 0.551 294 I N 0.919 121.718 120.570 0.381 0.000 2.548 294 I HA 0.513 4.683 4.170 -0.002 0.000 0.287 294 I C -1.685 174.614 176.117 0.303 0.000 1.103 294 I CA -0.532 60.946 61.300 0.297 0.000 1.049 294 I CB 1.376 39.502 38.000 0.210 0.000 1.232 294 I HN 0.217 nan 8.210 nan 0.000 0.429 295 V N 7.490 127.563 119.914 0.265 0.000 3.078 295 V HA 0.726 4.845 4.120 -0.002 0.000 0.311 295 V C -0.960 175.253 176.094 0.198 0.000 1.138 295 V CA -0.448 61.888 62.300 0.059 0.000 1.007 295 V CB 2.496 34.273 31.823 -0.076 0.000 1.045 295 V HN 0.781 nan 8.190 nan 0.000 0.432 296 F N 1.219 121.213 119.950 0.074 0.000 2.686 296 F HA 0.815 5.341 4.527 -0.002 0.000 0.311 296 F C -3.033 172.633 175.800 -0.224 0.000 1.128 296 F CA -2.831 55.112 58.000 -0.095 0.000 0.946 296 F CB 0.910 39.800 39.000 -0.183 0.000 1.336 296 F HN 0.245 nan 8.300 nan 0.000 0.457 297 P HA -0.037 nan 4.420 nan 0.000 0.269 297 P C -1.525 175.520 177.300 -0.426 0.000 1.200 297 P CA 0.975 63.835 63.100 -0.399 0.000 0.779 297 P CB -0.093 31.043 31.700 -0.941 0.000 0.841 298 Y N -0.995 119.090 120.300 -0.358 0.000 2.852 298 Y HA -0.162 4.387 4.550 -0.002 0.000 0.103 298 Y C 1.132 176.853 175.900 -0.299 0.000 1.903 298 Y CA 0.299 58.144 58.100 -0.425 0.000 1.090 298 Y CB -2.950 35.222 38.460 -0.480 0.000 1.730 298 Y HN 0.267 nan 8.280 nan 0.000 0.315 299 S N 0.073 115.726 115.700 -0.078 0.000 2.497 299 S HA -0.024 4.445 4.470 -0.002 0.000 0.218 299 S C 1.401 176.012 174.600 0.018 0.000 1.023 299 S CA 0.420 58.577 58.200 -0.072 0.000 0.913 299 S CB -0.059 63.098 63.200 -0.073 0.000 0.800 299 S HN 0.720 nan 8.310 nan 0.000 0.505 300 Y N 2.323 122.675 120.300 0.087 0.000 2.516 300 Y HA 0.395 4.944 4.550 -0.002 0.000 0.291 300 Y C 0.728 176.636 175.900 0.014 0.000 1.131 300 Y CA 0.336 58.478 58.100 0.070 0.000 1.281 300 Y CB -0.724 37.810 38.460 0.123 0.000 1.013 300 Y HN 0.126 nan 8.280 nan 0.000 0.554 301 T N -0.187 114.354 114.554 -0.023 0.000 2.894 301 T HA 0.389 4.738 4.350 -0.002 0.000 0.309 301 T C 0.401 175.075 174.700 -0.044 0.000 1.208 301 T CA -0.864 61.230 62.100 -0.010 0.000 1.016 301 T CB 1.592 70.451 68.868 -0.015 0.000 1.192 301 T HN 0.204 nan 8.240 nan 0.000 0.491 302 R N 1.077 121.559 120.500 -0.029 0.000 2.153 302 R HA 0.102 4.441 4.340 -0.002 0.000 0.218 302 R C 0.922 177.208 176.300 -0.022 0.000 1.072 302 R CA 0.453 56.534 56.100 -0.030 0.000 0.990 302 R CB -0.256 30.026 30.300 -0.030 0.000 0.889 302 R HN 0.715 nan 8.270 nan 0.000 0.452 303 S N 1.842 117.540 115.700 -0.004 0.000 2.563 303 S HA 0.048 4.517 4.470 -0.002 0.000 0.284 303 S C 0.083 174.719 174.600 0.060 0.000 1.331 303 S CA -0.063 58.147 58.200 0.017 0.000 1.047 303 S CB 0.865 64.090 63.200 0.042 0.000 0.859 303 S HN 0.086 nan 8.310 nan 0.000 0.514 304 K N 1.661 122.061 120.400 0.001 0.000 2.185 304 K HA 0.274 4.593 4.320 -0.002 0.000 0.271 304 K C 0.783 177.435 176.600 0.088 0.000 1.013 304 K CA -0.361 55.895 56.287 -0.052 0.000 0.943 304 K CB 0.662 32.971 32.500 -0.319 0.000 0.998 304 K HN 0.802 nan 8.250 nan 0.000 0.468 305 S N 1.070 116.750 115.700 -0.033 0.000 2.587 305 S HA -0.018 4.451 4.470 -0.002 0.000 0.260 305 S C 1.120 175.748 174.600 0.047 0.000 1.353 305 S CA -0.280 57.814 58.200 -0.176 0.000 0.995 305 S CB 0.996 63.769 63.200 -0.712 0.000 0.912 305 S HN 0.767 nan 8.310 nan 0.000 0.568 306 K N 0.108 120.582 120.400 0.122 0.000 2.211 306 K HA -0.071 4.248 4.320 -0.002 0.000 0.203 306 K C 0.378 177.024 176.600 0.076 0.000 1.050 306 K CA 1.514 57.866 56.287 0.109 0.000 0.945 306 K CB -0.173 32.389 32.500 0.103 0.000 0.732 306 K HN 0.684 nan 8.250 nan 0.000 0.451 307 D N -0.464 119.974 120.400 0.064 0.000 2.388 307 D HA -0.037 4.602 4.640 -0.002 0.000 0.221 307 D C 0.798 177.047 176.300 -0.086 0.000 1.133 307 D CA 0.035 54.027 54.000 -0.013 0.000 0.831 307 D CB 0.186 40.964 40.800 -0.037 0.000 0.962 307 D HN 0.333 nan 8.370 nan 0.000 0.502 308 H N 2.207 121.205 119.070 -0.120 0.000 2.297 308 H HA -0.204 4.351 4.556 -0.002 0.000 0.289 308 H C 1.790 177.055 175.328 -0.104 0.000 1.105 308 H CA 2.203 58.199 56.048 -0.088 0.000 1.219 308 H CB 0.328 30.103 29.762 0.022 0.000 1.351 308 H HN 0.139 nan 8.280 nan 0.000 0.481 309 E N -0.333 119.866 120.200 -0.002 0.000 2.038 309 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 309 E C 2.371 178.891 176.600 -0.133 0.000 1.000 309 E CA 1.386 57.763 56.400 -0.039 0.000 0.803 309 E CB -0.136 29.592 29.700 0.047 0.000 0.750 309 E HN 0.663 nan 8.360 nan 0.000 0.448 310 E N 0.561 120.695 120.200 -0.109 0.000 2.072 310 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 310 E C 2.243 178.712 176.600 -0.218 0.000 0.985 310 E CA 0.599 56.949 56.400 -0.084 0.000 0.801 310 E CB -0.005 29.709 29.700 0.022 0.000 0.750 310 E HN 0.195 nan 8.360 nan 0.000 0.452 311 L N 0.567 121.540 121.223 -0.417 0.000 2.079 311 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 311 L C 2.645 178.999 176.870 -0.859 0.000 1.081 311 L CA 1.001 55.398 54.840 -0.738 0.000 0.752 311 L CB -0.300 41.005 42.059 -1.255 0.000 0.896 311 L HN 0.109 nan 8.230 nan 0.000 0.433 312 S N 0.056 115.334 115.700 -0.703 0.000 2.348 312 S HA -0.194 4.275 4.470 -0.002 0.000 0.221 312 S C 1.958 176.417 174.600 -0.236 0.000 1.033 312 S CA 1.214 59.281 58.200 -0.221 0.000 1.010 312 S CB -0.378 62.814 63.200 -0.012 0.000 0.891 312 S HN 0.312 nan 8.310 nan 0.000 0.442 313 L N 1.412 122.517 121.223 -0.198 0.000 2.013 313 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 313 L C 2.227 178.942 176.870 -0.258 0.000 1.073 313 L CA 1.331 56.069 54.840 -0.170 0.000 0.753 313 L CB -0.367 41.637 42.059 -0.092 0.000 0.890 313 L HN 0.191 nan 8.230 nan 0.000 0.432 314 V N -0.303 119.426 119.914 -0.309 0.000 2.270 314 V HA -0.298 3.821 4.120 -0.002 0.000 0.245 314 V C 2.726 178.594 176.094 -0.377 0.000 1.043 314 V CA 1.748 63.817 62.300 -0.386 0.000 1.014 314 V CB -1.045 30.569 31.823 -0.349 0.000 0.645 314 V HN 0.581 nan 8.190 nan 0.000 0.447 315 A N 0.839 123.462 122.820 -0.328 0.000 1.917 315 A HA -0.284 4.035 4.320 -0.002 0.000 0.219 315 A C 2.569 179.783 177.584 -0.617 0.000 1.182 315 A CA 2.847 54.672 52.037 -0.353 0.000 0.633 315 A CB -0.901 18.114 19.000 0.025 0.000 0.819 315 A HN 0.720 nan 8.150 nan 0.000 0.448 316 S N -0.575 114.610 115.700 -0.859 0.000 2.383 316 S HA -0.154 4.315 4.470 -0.002 0.000 0.227 316 S C 1.713 176.093 174.600 -0.366 0.000 1.026 316 S CA 1.348 59.016 58.200 -0.887 0.000 0.981 316 S CB -0.468 62.353 63.200 -0.631 0.000 0.818 316 S HN 0.652 nan 8.310 nan 0.000 0.472 317 E N 1.290 121.317 120.200 -0.289 0.000 2.204 317 E HA 0.009 4.358 4.350 -0.002 0.000 0.194 317 E C 2.287 178.780 176.600 -0.178 0.000 0.989 317 E CA 0.866 57.157 56.400 -0.182 0.000 0.824 317 E CB -0.314 29.297 29.700 -0.149 0.000 0.756 317 E HN 0.751 nan 8.360 nan 0.000 0.477 318 A N 0.502 123.178 122.820 -0.240 0.000 1.929 318 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 318 A C 2.384 179.845 177.584 -0.205 0.000 1.176 318 A CA 0.720 52.621 52.037 -0.227 0.000 0.628 318 A CB -0.354 18.465 19.000 -0.301 0.000 0.816 318 A HN 0.111 nan 8.150 nan 0.000 0.444 319 V N 0.026 119.829 119.914 -0.185 0.000 2.427 319 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 319 V C 2.627 178.671 176.094 -0.084 0.000 1.051 319 V CA 2.196 64.430 62.300 -0.110 0.000 1.048 319 V CB -0.743 31.108 31.823 0.047 0.000 0.666 319 V HN 0.643 nan 8.190 nan 0.000 0.456 320 R N 0.190 120.643 120.500 -0.078 0.000 2.073 320 R HA -0.159 4.180 4.340 -0.002 0.000 0.234 320 R C 2.380 178.645 176.300 -0.059 0.000 1.134 320 R CA 1.610 57.681 56.100 -0.049 0.000 0.952 320 R CB -0.521 29.752 30.300 -0.046 0.000 0.850 320 R HN 0.466 nan 8.270 nan 0.000 0.433 321 A N 1.154 123.927 122.820 -0.079 0.000 1.927 321 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 321 A C 2.131 179.671 177.584 -0.074 0.000 1.185 321 A CA 1.861 53.859 52.037 -0.066 0.000 0.639 321 A CB -0.619 18.338 19.000 -0.071 0.000 0.820 321 A HN 0.415 nan 8.150 nan 0.000 0.451 322 I N -1.363 119.129 120.570 -0.129 0.000 2.233 322 I HA -0.195 3.974 4.170 -0.002 0.000 0.243 322 I C 2.415 178.485 176.117 -0.079 0.000 1.093 322 I CA 1.482 62.684 61.300 -0.163 0.000 1.380 322 I CB -0.431 37.352 38.000 -0.363 0.000 1.067 322 I HN 0.308 nan 8.210 nan 0.000 0.413 323 E N 0.875 121.048 120.200 -0.044 0.000 2.219 323 E HA -0.246 4.103 4.350 -0.002 0.000 0.198 323 E C 2.069 178.669 176.600 -0.001 0.000 0.998 323 E CA 1.235 57.634 56.400 -0.001 0.000 0.818 323 E CB 0.053 29.762 29.700 0.016 0.000 0.741 323 E HN 0.308 nan 8.360 nan 0.000 0.477 324 K N 0.044 120.437 120.400 -0.011 0.000 1.991 324 K HA -0.045 4.275 4.320 -0.002 0.000 0.207 324 K C 2.119 178.720 176.600 0.002 0.000 1.045 324 K CA 0.978 57.262 56.287 -0.004 0.000 0.937 324 K CB -0.146 32.349 32.500 -0.008 0.000 0.720 324 K HN 0.094 nan 8.250 nan 0.000 0.438 325 I N 0.935 121.504 120.570 -0.002 0.000 2.286 325 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 325 I C 0.041 176.166 176.117 0.012 0.000 1.115 325 I CA 1.002 62.306 61.300 0.007 0.000 1.392 325 I CB 0.235 38.239 38.000 0.006 0.000 1.065 325 I HN 0.091 nan 8.210 nan 0.000 0.418 326 S N 0.498 116.204 115.700 0.011 0.000 2.539 326 S HA 0.389 4.858 4.470 -0.002 0.000 0.235 326 S C 0.147 174.768 174.600 0.034 0.000 1.326 326 S CA -0.980 57.237 58.200 0.028 0.000 1.183 326 S CB 1.403 64.627 63.200 0.041 0.000 1.073 326 S HN 0.283 nan 8.310 nan 0.000 0.480 327 K N 2.523 122.941 120.400 0.030 0.000 1.925 327 K HA -0.345 3.974 4.320 -0.002 0.000 0.132 327 K C -0.508 176.114 176.600 0.037 0.000 0.904 327 K CA 2.145 58.451 56.287 0.032 0.000 0.424 327 K CB -1.564 30.957 32.500 0.035 0.000 0.659 327 K HN 0.528 nan 8.250 nan 0.000 0.871 328 N N 0.836 119.560 118.700 0.041 0.000 3.170 328 N HA 0.382 5.121 4.740 -0.002 0.000 0.305 328 N C -1.178 174.359 175.510 0.046 0.000 1.499 328 N CA -0.238 52.835 53.050 0.039 0.000 1.110 328 N CB 0.234 38.740 38.487 0.032 0.000 1.390 328 N HN 0.421 nan 8.380 nan 0.000 0.508 329 I N -0.077 120.530 120.570 0.062 0.000 2.498 329 I HA 0.382 4.551 4.170 -0.002 0.000 0.290 329 I C -0.886 175.302 176.117 0.119 0.000 1.032 329 I CA -0.594 60.758 61.300 0.087 0.000 1.073 329 I CB 1.448 39.518 38.000 0.117 0.000 1.251 329 I HN -0.005 nan 8.210 nan 0.000 0.426 330 R N 6.594 127.159 120.500 0.108 0.000 2.435 330 R HA 0.392 4.731 4.340 -0.002 0.000 0.308 330 R C -1.651 174.726 176.300 0.128 0.000 0.975 330 R CA -0.677 55.492 56.100 0.116 0.000 0.867 330 R CB 1.571 31.900 30.300 0.048 0.000 1.171 330 R HN 0.568 nan 8.270 nan 0.000 0.470 331 Y N 0.794 121.089 120.300 -0.009 0.000 2.376 331 Y HA 0.285 4.834 4.550 -0.002 0.000 0.325 331 Y C 1.209 177.129 175.900 0.034 0.000 1.199 331 Y CA -0.308 57.783 58.100 -0.016 0.000 1.206 331 Y CB 2.106 40.574 38.460 0.014 0.000 1.229 331 Y HN 0.512 nan 8.280 nan 0.000 0.480 332 T N -0.453 114.185 114.554 0.140 0.000 2.930 332 T HA 0.715 5.064 4.350 -0.002 0.000 0.290 332 T C -1.335 173.545 174.700 0.300 0.000 1.052 332 T CA -0.755 61.434 62.100 0.148 0.000 1.017 332 T CB 1.764 70.650 68.868 0.030 0.000 1.137 332 T HN 0.592 nan 8.240 nan 0.000 0.511 333 Y N -1.784 118.613 120.300 0.162 0.000 2.581 333 Y HA 0.844 5.393 4.550 -0.002 0.000 0.337 333 Y C -0.329 175.610 175.900 0.066 0.000 1.108 333 Y CA -0.839 57.347 58.100 0.144 0.000 1.033 333 Y CB 1.278 39.846 38.460 0.179 0.000 1.318 333 Y HN 1.203 nan 8.280 nan 0.000 0.459 334 G N 1.025 109.841 108.800 0.027 0.000 2.340 334 G HA2 0.286 4.245 3.960 -0.002 0.000 0.299 334 G HA3 0.286 4.245 3.960 -0.002 0.000 0.299 334 G C -2.056 172.287 174.900 -0.928 0.000 1.291 334 G CA -1.060 43.916 45.100 -0.206 0.000 0.841 334 G HN 0.950 nan 8.290 nan 0.000 0.500 335 Q N 0.267 119.583 119.800 -0.807 0.000 2.300 335 Q HA 0.387 4.726 4.340 -0.002 0.000 0.280 335 Q C 1.643 177.352 176.000 -0.486 0.000 1.033 335 Q CA 0.830 56.180 55.803 -0.755 0.000 0.903 335 Q CB 0.783 29.436 28.738 -0.141 0.000 1.195 335 Q HN 0.992 nan 8.270 nan 0.000 0.386 336 G N 2.917 111.451 108.800 -0.443 0.000 2.681 336 G HA2 -0.437 3.522 3.960 -0.002 0.000 0.220 336 G HA3 -0.437 3.522 3.960 -0.002 0.000 0.220 336 G C 1.352 176.073 174.900 -0.299 0.000 1.210 336 G CA 1.394 46.295 45.100 -0.331 0.000 0.783 336 G HN 0.842 nan 8.290 nan 0.000 0.609 337 S N 0.589 116.161 115.700 -0.212 0.000 2.359 337 S HA -0.114 4.355 4.470 -0.002 0.000 0.224 337 S C 2.005 176.520 174.600 -0.143 0.000 1.035 337 S CA 1.782 59.888 58.200 -0.157 0.000 1.018 337 S CB -0.485 62.661 63.200 -0.089 0.000 0.876 337 S HN 0.645 nan 8.310 nan 0.000 0.448 338 E N 0.956 121.074 120.200 -0.138 0.000 2.031 338 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 338 E C 2.269 178.788 176.600 -0.135 0.000 0.994 338 E CA 1.673 58.008 56.400 -0.108 0.000 0.800 338 E CB -0.489 29.162 29.700 -0.081 0.000 0.752 338 E HN 0.555 nan 8.360 nan 0.000 0.447 339 T N 1.040 115.473 114.554 -0.203 0.000 2.857 339 T HA -0.023 4.326 4.350 -0.002 0.000 0.266 339 T C 1.794 176.308 174.700 -0.309 0.000 1.048 339 T CA 0.826 62.781 62.100 -0.243 0.000 1.139 339 T CB 0.066 68.757 68.868 -0.294 0.000 0.874 339 T HN -0.006 nan 8.240 nan 0.000 0.455 340 L N -1.627 119.383 121.223 -0.356 0.000 3.211 340 L HA 0.414 4.753 4.340 -0.002 0.000 0.175 340 L C -0.145 176.603 176.870 -0.204 0.000 1.378 340 L CA -0.455 54.145 54.840 -0.399 0.000 0.987 340 L CB 0.266 41.891 42.059 -0.725 0.000 1.457 340 L HN 0.316 nan 8.230 nan 0.000 0.628 341 Y N -3.216 117.014 120.300 -0.116 0.000 2.814 341 Y HA 0.455 5.004 4.550 -0.002 0.000 0.348 341 Y C -1.114 174.750 175.900 -0.061 0.000 1.245 341 Y CA -1.484 56.568 58.100 -0.080 0.000 1.086 341 Y CB 0.232 38.650 38.460 -0.070 0.000 1.373 341 Y HN -0.127 nan 8.280 nan 0.000 0.451 342 L N 2.204 123.515 121.223 0.147 0.000 2.490 342 L HA 0.528 4.867 4.340 -0.002 0.000 0.274 342 L C -0.005 176.967 176.870 0.171 0.000 1.201 342 L CA 0.255 55.149 54.840 0.090 0.000 0.869 342 L CB 0.950 43.047 42.059 0.065 0.000 1.123 342 L HN 0.874 nan 8.230 nan 0.000 0.484 343 A N 5.525 128.409 122.820 0.106 0.000 2.664 343 A HA 0.477 4.796 4.320 -0.002 0.000 0.300 343 A C -2.721 174.947 177.584 0.140 0.000 1.210 343 A CA -0.854 51.265 52.037 0.137 0.000 0.863 343 A CB 0.489 19.566 19.000 0.129 0.000 1.464 343 A HN 0.356 nan 8.150 nan 0.000 0.438 344 P HA 0.578 nan 4.420 nan 0.000 0.281 344 P C 0.742 178.154 177.300 0.188 0.000 1.249 344 P CA 0.995 64.225 63.100 0.217 0.000 0.810 344 P CB 1.510 33.320 31.700 0.182 0.000 1.008 345 G N 0.346 109.317 108.800 0.285 0.000 2.151 345 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.156 345 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.156 345 G C 0.243 175.367 174.900 0.372 0.000 1.017 345 G CA -0.338 44.982 45.100 0.367 0.000 0.686 345 G HN 0.862 nan 8.290 nan 0.000 0.503 346 G N -1.083 107.884 108.800 0.277 0.000 2.410 346 G HA2 0.649 4.608 3.960 -0.002 0.000 0.330 346 G HA3 0.649 4.608 3.960 -0.002 0.000 0.330 346 G C 1.133 175.965 174.900 -0.112 0.000 1.142 346 G CA 0.095 45.274 45.100 0.131 0.000 0.902 346 G HN 1.047 nan 8.290 nan 0.000 0.491 347 G N 0.580 108.925 108.800 -0.759 0.000 2.408 347 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.217 347 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.217 347 G C 1.389 176.015 174.900 -0.456 0.000 1.150 347 G CA 1.556 46.017 45.100 -1.064 0.000 0.776 347 G HN 0.696 nan 8.290 nan 0.000 0.542 348 D N 1.442 121.708 120.400 -0.222 0.000 2.104 348 D HA -0.144 4.495 4.640 -0.002 0.000 0.194 348 D C 1.493 177.788 176.300 -0.009 0.000 0.994 348 D CA 1.488 55.447 54.000 -0.068 0.000 0.830 348 D CB -0.702 40.215 40.800 0.195 0.000 0.959 348 D HN 0.196 nan 8.370 nan 0.000 0.452 349 D N -0.325 120.143 120.400 0.114 0.000 2.117 349 D HA -0.099 4.540 4.640 -0.002 0.000 0.198 349 D C 1.757 178.275 176.300 0.364 0.000 0.982 349 D CA 0.744 54.918 54.000 0.290 0.000 0.828 349 D CB -0.730 40.347 40.800 0.462 0.000 0.967 349 D HN 0.408 nan 8.370 nan 0.000 0.464 350 W N 1.629 122.985 121.300 0.094 0.000 2.332 350 W HA -0.180 4.479 4.660 -0.002 0.000 0.321 350 W C 2.001 178.519 176.519 -0.001 0.000 1.219 350 W CA 0.933 58.318 57.345 0.068 0.000 1.277 350 W CB -0.555 28.928 29.460 0.039 0.000 1.161 350 W HN -0.163 nan 8.180 nan 0.000 0.476 351 I N 0.504 120.827 120.570 -0.411 0.000 2.264 351 I HA -0.312 3.857 4.170 -0.002 0.000 0.248 351 I C 2.331 178.198 176.117 -0.417 0.000 1.111 351 I CA 1.836 62.679 61.300 -0.761 0.000 1.382 351 I CB -1.527 36.114 38.000 -0.598 0.000 1.060 351 I HN 0.214 nan 8.210 nan 0.000 0.418 352 Y N 2.044 122.172 120.300 -0.287 0.000 2.097 352 Y HA -0.302 4.247 4.550 -0.002 0.000 0.282 352 Y C 2.326 178.132 175.900 -0.156 0.000 1.152 352 Y CA 2.190 60.170 58.100 -0.199 0.000 1.136 352 Y CB -0.409 37.958 38.460 -0.157 0.000 0.975 352 Y HN 0.229 nan 8.280 nan 0.000 0.498 353 D N 0.027 120.409 120.400 -0.029 0.000 2.178 353 D HA -0.143 4.496 4.640 -0.002 0.000 0.201 353 D C 1.892 178.047 176.300 -0.242 0.000 0.980 353 D CA 0.999 54.961 54.000 -0.065 0.000 0.842 353 D CB -0.280 40.617 40.800 0.162 0.000 0.948 353 D HN 0.315 nan 8.370 nan 0.000 0.472 354 L N -0.397 120.597 121.223 -0.381 0.000 2.633 354 L HA 0.064 4.403 4.340 -0.002 0.000 0.235 354 L C 1.716 178.381 176.870 -0.342 0.000 1.163 354 L CA 1.123 55.722 54.840 -0.401 0.000 0.859 354 L CB -0.426 41.260 42.059 -0.622 0.000 0.973 354 L HN 0.231 nan 8.230 nan 0.000 0.451 355 G N -1.566 107.009 108.800 -0.377 0.000 2.184 355 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.206 355 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.206 355 G C 0.195 174.911 174.900 -0.307 0.000 0.995 355 G CA -0.207 44.688 45.100 -0.342 0.000 0.651 355 G HN 0.074 nan 8.290 nan 0.000 0.511 356 I N 1.987 122.384 120.570 -0.288 0.000 2.329 356 I HA 0.261 4.430 4.170 -0.002 0.000 0.295 356 I C 1.432 177.447 176.117 -0.169 0.000 1.109 356 I CA -0.350 60.852 61.300 -0.162 0.000 1.297 356 I CB 0.670 38.626 38.000 -0.073 0.000 1.433 356 I HN 0.298 nan 8.210 nan 0.000 0.509 357 K N 5.564 125.817 120.400 -0.246 0.000 2.057 357 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 357 K C -0.009 176.421 176.600 -0.283 0.000 1.049 357 K CA 1.495 57.576 56.287 -0.345 0.000 0.931 357 K CB 0.054 32.176 32.500 -0.629 0.000 0.714 357 K HN 0.384 nan 8.250 nan 0.000 0.440 358 Y N 0.928 121.250 120.300 0.037 0.000 2.691 358 Y HA 0.255 4.804 4.550 -0.002 0.000 0.338 358 Y C -0.413 175.473 175.900 -0.022 0.000 1.148 358 Y CA -0.528 57.572 58.100 0.000 0.000 1.430 358 Y CB 0.786 39.356 38.460 0.182 0.000 1.303 358 Y HN -0.104 nan 8.280 nan 0.000 0.499 359 S N 3.892 119.451 115.700 -0.235 0.000 2.605 359 S HA 0.821 5.290 4.470 -0.002 0.000 0.308 359 S C -1.257 173.129 174.600 -0.358 0.000 1.113 359 S CA -0.398 57.779 58.200 -0.038 0.000 1.049 359 S CB 0.187 63.415 63.200 0.046 0.000 1.001 359 S HN 0.307 nan 8.310 nan 0.000 0.480 360 F N 1.420 121.571 119.950 0.335 0.000 2.601 360 F HA 0.450 4.976 4.527 -0.002 0.000 0.309 360 F C 0.252 176.197 175.800 0.241 0.000 1.089 360 F CA -0.684 57.471 58.000 0.258 0.000 0.940 360 F CB 2.377 41.497 39.000 0.200 0.000 1.273 360 F HN 0.308 nan 8.300 nan 0.000 0.450 361 T N 3.632 118.418 114.554 0.387 0.000 2.794 361 T HA 0.653 5.002 4.350 -0.002 0.000 0.280 361 T C -0.395 174.457 174.700 0.253 0.000 0.987 361 T CA -0.372 61.902 62.100 0.290 0.000 0.993 361 T CB 0.848 69.823 68.868 0.177 0.000 0.939 361 T HN 0.308 nan 8.240 nan 0.000 0.449 362 I N 2.818 123.521 120.570 0.222 0.000 2.339 362 I HA 0.289 4.458 4.170 -0.002 0.000 0.290 362 I C 0.402 176.652 176.117 0.221 0.000 0.994 362 I CA -0.540 60.868 61.300 0.181 0.000 1.191 362 I CB 1.471 39.503 38.000 0.053 0.000 1.343 362 I HN 0.513 nan 8.210 nan 0.000 0.458 363 E N 6.720 127.059 120.200 0.231 0.000 2.046 363 E HA 0.381 4.730 4.350 -0.002 0.000 0.279 363 E C -0.395 176.302 176.600 0.162 0.000 0.989 363 E CA -0.438 56.092 56.400 0.215 0.000 0.798 363 E CB 1.231 31.046 29.700 0.191 0.000 1.086 363 E HN 0.464 nan 8.360 nan 0.000 0.399 364 L N 1.976 123.304 121.223 0.175 0.000 2.739 364 L HA 0.325 4.665 4.340 -0.002 0.000 0.175 364 L C 1.126 178.032 176.870 0.059 0.000 1.140 364 L CA -0.418 54.514 54.840 0.153 0.000 1.033 364 L CB 0.065 42.207 42.059 0.139 0.000 1.834 364 L HN 0.380 nan 8.230 nan 0.000 0.498 365 R N -0.390 120.154 120.500 0.073 0.000 2.649 365 R HA 0.189 4.528 4.340 -0.002 0.000 0.270 365 R C -1.025 175.257 176.300 -0.030 0.000 1.105 365 R CA 0.025 56.116 56.100 -0.015 0.000 1.193 365 R CB 0.427 30.739 30.300 0.020 0.000 1.120 365 R HN 0.653 nan 8.270 nan 0.000 0.561 366 D N -1.316 119.010 120.400 -0.122 0.000 10.607 366 D HA -0.144 4.495 4.640 -0.002 0.000 0.316 366 D C -0.332 175.922 176.300 -0.076 0.000 3.080 366 D CA 1.146 55.037 54.000 -0.182 0.000 2.757 366 D CB 0.082 40.721 40.800 -0.269 0.000 1.188 366 D HN 0.632 nan 8.370 nan 0.000 0.920 367 T N 1.806 116.319 114.554 -0.068 0.000 3.206 367 T HA 0.541 4.890 4.350 -0.002 0.000 0.253 367 T C 1.497 176.285 174.700 0.146 0.000 1.042 367 T CA 0.889 63.029 62.100 0.066 0.000 0.931 367 T CB 0.449 69.311 68.868 -0.010 0.000 1.029 367 T HN 1.482 nan 8.240 nan 0.000 0.564 368 G N 1.096 109.815 108.800 -0.136 0.000 2.428 368 G HA2 -0.320 3.640 3.960 -0.002 0.000 0.199 368 G HA3 -0.320 3.640 3.960 -0.002 0.000 0.199 368 G C 1.117 175.787 174.900 -0.384 0.000 1.005 368 G CA 0.626 45.563 45.100 -0.271 0.000 0.671 368 G HN 0.708 nan 8.290 nan 0.000 0.485 369 T N -1.297 113.083 114.554 -0.290 0.000 2.778 369 T HA -0.094 4.255 4.350 -0.002 0.000 0.269 369 T C 1.848 176.257 174.700 -0.485 0.000 1.050 369 T CA 2.377 64.265 62.100 -0.354 0.000 1.137 369 T CB -0.214 68.490 68.868 -0.274 0.000 0.860 369 T HN 0.573 nan 8.240 nan 0.000 0.468 370 Y N 0.174 120.319 120.300 -0.258 0.000 2.426 370 Y HA 0.445 4.994 4.550 -0.002 0.000 0.249 370 Y C 2.017 177.787 175.900 -0.217 0.000 1.103 370 Y CA -0.257 57.734 58.100 -0.181 0.000 1.256 370 Y CB 0.268 38.655 38.460 -0.122 0.000 1.208 370 Y HN 0.486 nan 8.280 nan 0.000 0.519 371 G N 1.286 109.799 108.800 -0.479 0.000 2.634 371 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.309 371 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.309 371 G C 0.709 175.098 174.900 -0.852 0.000 1.265 371 G CA 0.913 45.261 45.100 -1.252 0.000 0.998 371 G HN 0.203 nan 8.290 nan 0.000 0.551 372 F N 0.460 119.938 119.950 -0.786 0.000 2.365 372 F HA 0.224 4.751 4.527 -0.001 0.000 0.300 372 F C 2.278 177.822 175.800 -0.428 0.000 1.090 372 F CA 0.916 58.590 58.000 -0.545 0.000 1.408 372 F CB -0.325 38.222 39.000 -0.754 0.000 1.060 372 F HN 0.131 nan 8.300 nan 0.000 0.534 373 L N 1.322 122.466 121.223 -0.131 0.000 2.955 373 L HA 0.116 4.455 4.340 -0.002 0.000 0.238 373 L C -0.067 176.786 176.870 -0.029 0.000 1.359 373 L CA -0.555 54.210 54.840 -0.125 0.000 1.214 373 L CB -0.481 41.591 42.059 0.021 0.000 1.600 373 L HN 0.011 nan 8.230 nan 0.000 0.442 374 L N 2.552 123.765 121.223 -0.016 0.000 2.500 374 L HA 0.219 4.558 4.340 -0.002 0.000 0.272 374 L C -2.009 174.948 176.870 0.145 0.000 1.149 374 L CA -1.190 53.691 54.840 0.067 0.000 0.897 374 L CB 0.100 42.243 42.059 0.140 0.000 1.178 374 L HN -0.029 nan 8.230 nan 0.000 0.473 375 P HA 0.020 nan 4.420 nan 0.000 0.265 375 P C 0.461 177.800 177.300 0.065 0.000 1.193 375 P CA -0.004 63.084 63.100 -0.020 0.000 0.765 375 P CB 0.523 32.059 31.700 -0.273 0.000 0.823 376 E N 2.832 123.067 120.200 0.058 0.000 2.170 376 E HA -0.376 3.973 4.350 -0.002 0.000 0.229 376 E C 1.861 178.364 176.600 -0.161 0.000 1.074 376 E CA 2.364 58.691 56.400 -0.121 0.000 0.930 376 E CB -0.364 29.273 29.700 -0.106 0.000 0.806 376 E HN 0.527 nan 8.360 nan 0.000 0.478 377 R N -0.146 120.218 120.500 -0.226 0.000 2.204 377 R HA -0.235 4.104 4.340 -0.002 0.000 0.253 377 R C 1.966 178.050 176.300 -0.360 0.000 1.172 377 R CA 2.120 58.032 56.100 -0.313 0.000 0.994 377 R CB -0.867 29.172 30.300 -0.436 0.000 0.874 377 R HN 0.382 nan 8.270 nan 0.000 0.462 378 Y N 0.841 121.096 120.300 -0.076 0.000 2.475 378 Y HA 0.111 4.660 4.550 -0.002 0.000 0.289 378 Y C 2.208 178.076 175.900 -0.053 0.000 1.121 378 Y CA 0.304 58.372 58.100 -0.054 0.000 1.257 378 Y CB -0.045 38.384 38.460 -0.051 0.000 1.026 378 Y HN -0.069 nan 8.280 nan 0.000 0.555 379 I N 0.632 121.220 120.570 0.031 0.000 2.145 379 I HA -0.424 3.745 4.170 -0.002 0.000 0.244 379 I C 2.567 178.630 176.117 -0.091 0.000 1.075 379 I CA 1.761 63.036 61.300 -0.042 0.000 1.332 379 I CB -0.357 37.554 38.000 -0.148 0.000 1.033 379 I HN 0.202 nan 8.210 nan 0.000 0.410 380 K N 1.095 121.467 120.400 -0.046 0.000 1.973 380 K HA -0.159 4.160 4.320 -0.002 0.000 0.212 380 K C -0.509 176.004 176.600 -0.145 0.000 1.047 380 K CA 1.801 58.063 56.287 -0.043 0.000 0.937 380 K CB -1.008 31.542 32.500 0.083 0.000 0.721 380 K HN 0.181 nan 8.250 nan 0.000 0.440 381 P HA -0.110 nan 4.420 nan 0.000 0.217 381 P C 1.034 178.291 177.300 -0.072 0.000 1.150 381 P CA 1.482 64.562 63.100 -0.033 0.000 0.832 381 P CB -0.160 31.576 31.700 0.061 0.000 0.787 382 T N -0.280 114.251 114.554 -0.038 0.000 2.708 382 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 382 T C 2.042 176.672 174.700 -0.116 0.000 1.037 382 T CA 1.658 63.751 62.100 -0.012 0.000 1.146 382 T CB -1.110 67.793 68.868 0.058 0.000 0.865 382 T HN 0.158 nan 8.240 nan 0.000 0.435 383 C N 0.718 119.840 119.300 -0.297 0.000 2.466 383 C HA 0.115 4.574 4.460 -0.002 0.000 0.278 383 C C 2.851 177.443 174.990 -0.663 0.000 1.288 383 C CA 0.092 58.849 59.018 -0.435 0.000 1.722 383 C CB -0.929 26.088 27.740 -1.204 0.000 2.017 383 C HN 0.498 nan 8.230 nan 0.000 0.488 384 R N 1.451 121.451 120.500 -0.834 0.000 2.091 384 R HA -0.180 4.159 4.340 -0.002 0.000 0.238 384 R C 2.291 178.510 176.300 -0.135 0.000 1.136 384 R CA 2.102 57.890 56.100 -0.520 0.000 0.959 384 R CB -0.251 29.903 30.300 -0.243 0.000 0.856 384 R HN 0.815 nan 8.270 nan 0.000 0.437 385 E N -0.886 119.240 120.200 -0.124 0.000 2.122 385 E HA -0.055 4.294 4.350 -0.002 0.000 0.190 385 E C 1.878 178.405 176.600 -0.121 0.000 0.977 385 E CA 0.813 57.157 56.400 -0.094 0.000 0.820 385 E CB -0.263 29.368 29.700 -0.115 0.000 0.770 385 E HN 0.305 nan 8.360 nan 0.000 0.462 386 A N 1.173 123.909 122.820 -0.139 0.000 1.948 386 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 386 A C 1.976 179.564 177.584 0.007 0.000 1.177 386 A CA 1.402 53.297 52.037 -0.236 0.000 0.636 386 A CB -0.977 17.680 19.000 -0.573 0.000 0.815 386 A HN 0.450 nan 8.150 nan 0.000 0.449 387 F N 0.597 120.638 119.950 0.153 0.000 2.186 387 F HA 0.018 4.544 4.527 -0.002 0.000 0.299 387 F C 2.476 178.380 175.800 0.174 0.000 1.090 387 F CA 0.975 59.159 58.000 0.307 0.000 1.307 387 F CB -0.227 38.949 39.000 0.293 0.000 1.019 387 F HN 0.251 nan 8.300 nan 0.000 0.489 388 A N 0.210 123.147 122.820 0.196 0.000 1.930 388 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 388 A C 2.394 179.958 177.584 -0.033 0.000 1.175 388 A CA 1.585 53.677 52.037 0.091 0.000 0.627 388 A CB -1.447 17.587 19.000 0.057 0.000 0.815 388 A HN 0.449 nan 8.150 nan 0.000 0.443 389 A N -0.484 122.278 122.820 -0.098 0.000 1.845 389 A HA -0.032 4.287 4.320 -0.002 0.000 0.215 389 A C 2.218 179.715 177.584 -0.145 0.000 1.195 389 A CA 1.833 53.770 52.037 -0.167 0.000 0.616 389 A CB -1.134 17.721 19.000 -0.243 0.000 0.832 389 A HN 0.411 nan 8.150 nan 0.000 0.443 390 V N -0.002 119.837 119.914 -0.126 0.000 2.392 390 V HA -0.246 3.873 4.120 -0.002 0.000 0.249 390 V C 2.825 178.893 176.094 -0.043 0.000 1.059 390 V CA 2.386 64.635 62.300 -0.085 0.000 1.051 390 V CB -0.771 31.021 31.823 -0.052 0.000 0.658 390 V HN 0.570 nan 8.190 nan 0.000 0.455 391 S N -0.828 114.814 115.700 -0.098 0.000 2.368 391 S HA -0.234 4.235 4.470 -0.002 0.000 0.225 391 S C 2.017 176.738 174.600 0.203 0.000 1.030 391 S CA 1.861 60.101 58.200 0.066 0.000 0.999 391 S CB -0.247 63.012 63.200 0.099 0.000 0.844 391 S HN 0.534 nan 8.310 nan 0.000 0.459 392 K N 1.752 122.205 120.400 0.089 0.000 2.026 392 K HA 0.012 4.331 4.320 -0.002 0.000 0.208 392 K C 2.027 178.666 176.600 0.065 0.000 1.048 392 K CA 1.284 57.620 56.287 0.082 0.000 0.929 392 K CB -0.448 32.037 32.500 -0.026 0.000 0.713 392 K HN 0.499 nan 8.250 nan 0.000 0.439 393 I N -1.067 119.477 120.570 -0.042 0.000 2.226 393 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 393 I C 1.966 178.105 176.117 0.036 0.000 1.100 393 I CA 1.685 62.946 61.300 -0.065 0.000 1.374 393 I CB -0.436 37.427 38.000 -0.228 0.000 1.057 393 I HN 0.148 nan 8.210 nan 0.000 0.413 394 A N 1.108 123.967 122.820 0.065 0.000 1.865 394 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 394 A C 1.944 179.507 177.584 -0.035 0.000 1.191 394 A CA 2.084 54.130 52.037 0.015 0.000 0.623 394 A CB -1.614 17.432 19.000 0.076 0.000 0.826 394 A HN 0.749 nan 8.150 nan 0.000 0.444 395 W N -1.349 119.968 121.300 0.029 0.000 2.465 395 W HA -0.060 4.599 4.660 -0.001 0.000 0.268 395 W C 2.226 178.730 176.519 -0.026 0.000 1.242 395 W CA 1.361 58.712 57.345 0.011 0.000 1.248 395 W CB -0.312 29.162 29.460 0.023 0.000 1.118 395 W HN 0.669 nan 8.180 nan 0.000 0.587 396 H N -0.796 118.327 119.070 0.089 0.000 2.326 396 H HA -0.161 4.394 4.556 -0.002 0.000 0.301 396 H C 2.134 177.336 175.328 -0.210 0.000 1.081 396 H CA 2.540 58.555 56.048 -0.055 0.000 1.334 396 H CB -0.297 29.392 29.762 -0.121 0.000 1.385 396 H HN -0.150 nan 8.280 nan 0.000 0.504 397 V N 0.794 120.589 119.914 -0.198 0.000 2.231 397 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 397 V C 2.498 178.493 176.094 -0.165 0.000 1.054 397 V CA 2.233 64.350 62.300 -0.305 0.000 1.015 397 V CB -0.602 31.098 31.823 -0.204 0.000 0.638 397 V HN 0.474 nan 8.190 nan 0.000 0.444 398 I N 0.328 120.812 120.570 -0.144 0.000 2.300 398 I HA -0.331 3.838 4.170 -0.002 0.000 0.252 398 I C 2.632 178.715 176.117 -0.057 0.000 1.119 398 I CA 2.353 63.574 61.300 -0.131 0.000 1.384 398 I CB -0.423 37.436 38.000 -0.235 0.000 1.062 398 I HN 0.462 nan 8.210 nan 0.000 0.426 399 R N 0.037 120.508 120.500 -0.048 0.000 2.156 399 R HA 0.076 4.415 4.340 -0.002 0.000 0.207 399 R C 1.295 177.545 176.300 -0.084 0.000 1.040 399 R CA 0.647 56.723 56.100 -0.039 0.000 1.013 399 R CB -0.257 30.034 30.300 -0.014 0.000 0.931 399 R HN 0.146 nan 8.270 nan 0.000 0.465 400 N N 0.999 119.612 118.700 -0.146 0.000 2.327 400 N HA 0.176 4.915 4.740 -0.002 0.000 0.231 400 N C -1.036 174.498 175.510 0.040 0.000 1.130 400 N CA 0.124 53.132 53.050 -0.071 0.000 0.845 400 N CB 1.099 39.523 38.487 -0.106 0.000 1.073 400 N HN 0.018 nan 8.380 nan 0.000 0.496 401 V N 0.000 119.926 119.914 0.021 0.000 2.409 401 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 401 V CA 0.000 62.333 62.300 0.056 0.000 1.235 401 V CB 0.000 31.863 31.823 0.066 0.000 1.184 401 V HN 0.000 nan 8.190 nan 0.000 0.556